1 Chemistry at HARvard Macromolecular Mechanics (CHARMM) - Developmental Version 33b1 August 15, 2006 Copyright(c) 1984-2001 President and Fellows of Harvard College All Rights Reserved Current operating system: Linux-2.6.18-371.el5(x86_64)@korgpil.bccs.ui Created on 4/15/14 at 16:33:43 by user: venken Maximum number of ATOMS: 360720, and RESidues: 120240 Current HEAP size: 10240000, and STACK size: 10000000 RDTITL> * GENERATE PSF AND CHARMM COORDINATE SET FOR RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * CHARMM> CHARMM> set name "helix_allh" Parameter: NAME <- ""helix_allh"" CHARMM> set output mini_@name ! this is the output : replace by any other complexe name ! Parameter: NAME -> ""helix_allh"" Parameter: OUTPUT <- "MINI_"helix_allh"" CHARMM> CHARMM> CHARMM> ! Read in Topology and Parameter files CHARMM> !_____________________________________ CHARMM> CHARMM> open unit 1 card read name "../lib/toph19_eef1.1.inp" VOPEN> Attempting to open::../lib/toph19_eef1.1.inp:: OPNLGU> Unit 1 opened for READONLY access to ../lib/toph19_eef1.1.inp CHARMM> read RTF card unit 1 MAINIO> Residue topology file being read from unit 1. TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19 TITLE> * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL TITLE> * THIS DIFFERS FROM TOPH19_EEF1.INP IN: TITLE> * SCALED DOWN PARTIAL CHARGE DISTRIBUTIONS OF PSEUDO-IONIC AND TITLE> * POLAR SIDECHAINS, CTER, NTER TITLE> * INCLUDES (DE-)PROTONATED IONIC SIDECHAINS, PSEUDO-IONIC HIS AND AIB TITLE> * IN TYR CZ IS NOW TYPE CR TITLE> * THIS IS WORK IN PROGRESS. NO EXTENSIVE TESTS HAVE BEEN MADE. TITLE> * CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> CHARMM> open unit 1 card read name "../lib/param19_eef1.1.inp" VOPEN> Attempting to open::../lib/param19_eef1.1.inp:: OPNLGU> Unit 1 opened for READONLY access to ../lib/param19_eef1.1.inp CHARMM> read PARA card unit 1 PARAMETER FILE BEING READ FROM UNIT 1 TITLE> * - PARAMETER FILE PARAM19 * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 TITLE> * PARRDR> NOTE: atom type "CR " is removed from previous group PARRDR> NOTE: atom type "OC " is removed from previous group PARRDR> NOTE: atom type "OT " is removed from previous group PARRDR> NOTE: atom type "OH2 " is removed from previous group PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared. CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> CHARMM> CHARMM> CHARMM> ! Read in structure and psf file of the Bovine alpha lactalbumine 1f6r CHARMM> !_____________________________________________________________________ CHARMM> CHARMM> open read unit 9 card name ../lib/@name.psf Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../lib/helix_allh.psf:: OPNLGU> Unit 9 opened for READONLY access to ../lib/helix_allh.psf CHARMM> read psf card unit 9 MAINIO> Protein structure file being read from unit 9. TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:30 CREATED BY USER: venken TITLE> * PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared. PSFSUM> Summary of the structure file counters : Number of segments = 1 Number of residues = 249 Number of atoms = 2434 Number of groups = 930 Number of bonds = 2485 Number of angles = 3562 Number of dihedrals = 1409 Number of impropers = 1193 Number of cross-terms = 0 Number of HB acceptors = 408 Number of HB donors = 429 Number of NB exclusions = 267 Total charge = -0.00000 CHARMM> close unit 9 VCLOSE: Closing unit 9 with status "KEEP" CHARMM> CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> ! write the pdb coordinates (+hydrogens) in the comp set CHARMM> !coor copy comp CHARMM> CHARMM> ! Specify non bonded interactions and fast energy routines CHARMM> !faster 5 CHARMM> CHARMM> NBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - CHARMM> cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 6199 exclusions and 4205 interactions(1-4) found 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505839 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> !adm jr., 5/08/91, suggested cutoff scheme CHARMM> CHARMM> energy NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505839 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505839 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 57458.12045 0.00000 175.98036 ENER INTERN> 59427.78591 401.42850 0.00000 287.63979 103.18223 ENER EXTERN> -1991.92211 -769.99387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> ! some useful protein selection definitions CHARMM> ! to see CHARMM> stream ../lib/prot.def VOPEN> Attempting to open::../lib/prot.def:: OPNLGU> Unit 99 opened for READONLY access to ../lib/prot.def INPUT STREAM SWITCHING TO UNIT 99 RDTITL> * PROTEIN SELECTION DEFINITION RDTITL> * Parameter: IN1 <- "" CHARMM> CHARMM> define prot sele ( segid prot) end SELRPN> 2434 atoms have been selected out of 2434 CHARMM> define water sele ( segid solv) end SELRPN> 0 atoms have been selected out of 2434 CHARMM> define nonh sele ( .not. hydrogen ) end SELRPN> 2005 atoms have been selected out of 2434 CHARMM> define trace sele ( type ca ) end SELRPN> 249 atoms have been selected out of 2434 CHARMM> define back sele ( type n .or. type ca .or. type c ) end SELRPN> 747 atoms have been selected out of 2434 CHARMM> define main sele ( type n .or. type ca .or. type c .or. type o) end SELRPN> 995 atoms have been selected out of 2434 CHARMM> define side sele ( (.not. main) ) end SELRPN> 1439 atoms have been selected out of 2434 CHARMM> VCLOSE: Closing unit 99 with status "KEEP" RETURNING TO INPUT STREAM 5 CHARMM> CHARMM> !rms difference between initial and minimized structures CHARMM> open unit 11 write form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for WRITE access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *# JOBNAME: MINI_"helix_allh" RDTITL> *# RMS COORDINATE DEVIATIONS WITH MINIMIZATION STEP NO. RDTITL> *# STEP PROT PEPT WATER TRACE RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> !Energy variations during minimization CHARMM> open unit 12 write form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for WRITE access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *# JOBNAME: MINI_"helix_allh" RDTITL> *# ENERGY CONTRIBUTIONS WITH MINIMIZATION STEP NO. RDTITL> *# GRMS AND ENER ARE CALCULATED W/OUT HARMONIC RESTRAINTS RDTITL> * CHARMM> !*# STEP ENER ELEC VDW BOND ANGL DIHE IMPR UREY USER CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> !===================================================== CHARMM> ! Specify energy minimization inside command loop CHARMM> !===================================================== CHARMM> CHARMM> set 1 0 ! loop index (step count) Parameter: 1 <- "0" CHARMM> set 2 500 ! step increment (no. of minimization sd steps each pass) Parameter: 2 <- "500" CHARMM> set 7 100 ! step increment (no. of minimization conj steps each pass) Parameter: 7 <- "100" CHARMM> set 8 600 ! total nb of min. steps Parameter: 8 <- "600" CHARMM> set 3 12000 ! step limit Parameter: 3 <- "12000" CHARMM> set 4 800 ! coordinate dump frequency. Parameter: 4 <- "800" CHARMM> set 5 0 ! coordinate dump counter. Parameter: 5 <- "0" CHARMM> set 6 5 ! nprint Parameter: 6 <- "5" CHARMM> CHARMM> CHARMM> ! Initialize harmonic constraint potential. CHARMM> ! cons harm : hold atoms in place , Exponentiel harmonic constraints CHARMM> CONS HARM EXPOnent 2 FORCe 1 CSTRAN: Harmonic Restraints ABSOlute type as set number 1. Number of selected atoms: 2434 Reference coordinates set to main coordinates. Mass weighting will NOT be used for new restraints. The force constant of 1.00000 will be used. An exponent of 2 will be used. The XYZ scale factors are: 1.00000 1.00000 1.00000 A total of 2434 atoms are restrained. CHARMM> CHARMM> ! { very tight on backbone of pcna } CHARMM> SCALar CONSTraint SET 250. SELEct ( prot .AND. main ) END SELRPN> 995 atoms have been selected out of 2434 CHARMM> CHARMM> ! { quite tight on sidechains of pcna } CHARMM> SCALar CONSTraint SET 200. SELEct ( prot .AND. side ) END SELRPN> 1439 atoms have been selected out of 2434 CHARMM> CHARMM> CHARMM> !SCALar CONSTraint SET 50. SELEct ( resname TIP3 ) END CHARMM> !SCALar CONSTraint SET 25. SELEct (side ) END CHARMM> CHARMM> ! to check CHARMM> SCAlar CONSTraint SHOW ( PROT GLY 1 HT1 ) 200.00 ( PROT GLY 1 HT2 ) 200.00 ( PROT GLY 1 N ) 250.00 ( PROT GLY 1 HT3 ) 200.00 ( PROT GLY 1 CA ) 250.00 ( PROT GLY 1 C ) 250.00 ( PROT GLY 1 O ) 250.00 ( PROT SER 2 N ) 250.00 ( PROT SER 2 H ) 200.00 ( PROT SER 2 CA ) 250.00 ( PROT SER 2 CB ) 200.00 ( PROT SER 2 OG ) 200.00 ( PROT SER 2 HG ) 200.00 ( PROT SER 2 C ) 250.00 ( PROT SER 2 O ) 250.00 ( PROT GLU 3 N ) 250.00 ( PROT GLU 3 H ) 200.00 ( PROT GLU 3 CA ) 250.00 ( PROT GLU 3 CB ) 200.00 ( PROT GLU 3 CG ) 200.00 ( PROT GLU 3 CD ) 200.00 ( PROT GLU 3 OE1 ) 200.00 ( PROT GLU 3 OE2 ) 200.00 ( PROT GLU 3 C ) 250.00 ( PROT GLU 3 O ) 250.00 ( PROT PRO 4 N ) 250.00 ( PROT PRO 4 CD ) 200.00 ( PROT PRO 4 CA ) 250.00 ( PROT PRO 4 CB ) 200.00 ( PROT PRO 4 CG ) 200.00 ( PROT PRO 4 C ) 250.00 ( PROT PRO 4 O ) 250.00 ( PROT ALA 5 N ) 250.00 ( PROT ALA 5 H ) 200.00 ( PROT ALA 5 CA ) 250.00 ( PROT ALA 5 CB ) 200.00 ( PROT ALA 5 C ) 250.00 ( PROT ALA 5 O ) 250.00 ( PROT VAL 6 N ) 250.00 ( PROT VAL 6 H ) 200.00 ( PROT VAL 6 CA ) 250.00 ( PROT VAL 6 CB ) 200.00 ( PROT VAL 6 CG1 ) 200.00 ( PROT VAL 6 CG2 ) 200.00 ( PROT VAL 6 C ) 250.00 ( PROT VAL 6 O ) 250.00 ( PROT TYR 7 N ) 250.00 ( PROT TYR 7 H ) 200.00 ( PROT TYR 7 CA ) 250.00 ( PROT TYR 7 CB ) 200.00 ( PROT TYR 7 CG ) 200.00 ( PROT TYR 7 CD1 ) 200.00 ( PROT TYR 7 CE1 ) 200.00 ( PROT TYR 7 CD2 ) 200.00 ( PROT TYR 7 CE2 ) 200.00 ( PROT TYR 7 CZ ) 200.00 ( PROT TYR 7 OH ) 200.00 ( PROT TYR 7 HH ) 200.00 ( PROT TYR 7 C ) 250.00 ( PROT TYR 7 O ) 250.00 ( PROT PHE 8 N ) 250.00 ( PROT PHE 8 H ) 200.00 ( PROT PHE 8 CA ) 250.00 ( PROT PHE 8 CB ) 200.00 ( PROT PHE 8 CG ) 200.00 ( PROT PHE 8 CD1 ) 200.00 ( PROT PHE 8 CD2 ) 200.00 ( PROT PHE 8 CE1 ) 200.00 ( PROT PHE 8 CE2 ) 200.00 ( PROT PHE 8 CZ ) 200.00 ( PROT PHE 8 C ) 250.00 ( PROT PHE 8 O ) 250.00 ( PROT LYS 9 N ) 250.00 ( PROT LYS 9 H ) 200.00 ( PROT LYS 9 CA ) 250.00 ( PROT LYS 9 CB ) 200.00 ( PROT LYS 9 CG ) 200.00 ( PROT LYS 9 CD ) 200.00 ( PROT LYS 9 CE ) 200.00 ( PROT LYS 9 NZ ) 200.00 ( PROT LYS 9 HZ1 ) 200.00 ( PROT LYS 9 HZ2 ) 200.00 ( PROT LYS 9 HZ3 ) 200.00 ( PROT LYS 9 C ) 250.00 ( PROT LYS 9 O ) 250.00 ( PROT GLU 10 N ) 250.00 ( PROT GLU 10 H ) 200.00 ( PROT GLU 10 CA ) 250.00 ( PROT GLU 10 CB ) 200.00 ( PROT GLU 10 CG ) 200.00 ( PROT GLU 10 CD ) 200.00 ( PROT GLU 10 OE1 ) 200.00 ( PROT GLU 10 OE2 ) 200.00 ( PROT GLU 10 C ) 250.00 ( PROT GLU 10 O ) 250.00 ( PROT GLN 11 N ) 250.00 ( PROT GLN 11 H ) 200.00 ( PROT GLN 11 CA ) 250.00 ( PROT GLN 11 CB ) 200.00 ( PROT GLN 11 CG ) 200.00 ( PROT GLN 11 CD ) 200.00 ( PROT GLN 11 OE1 ) 200.00 ( PROT GLN 11 NE2 ) 200.00 ( PROT GLN 11 HE21 ) 200.00 ( PROT GLN 11 HE22 ) 200.00 ( PROT GLN 11 C ) 250.00 ( PROT GLN 11 O ) 250.00 ( PROT PHE 12 N ) 250.00 ( PROT PHE 12 H ) 200.00 ( PROT PHE 12 CA ) 250.00 ( PROT PHE 12 CB ) 200.00 ( PROT PHE 12 CG ) 200.00 ( PROT PHE 12 CD1 ) 200.00 ( PROT PHE 12 CD2 ) 200.00 ( PROT PHE 12 CE1 ) 200.00 ( PROT PHE 12 CE2 ) 200.00 ( PROT PHE 12 CZ ) 200.00 ( PROT PHE 12 C ) 250.00 ( PROT PHE 12 O ) 250.00 ( PROT LEU 13 N ) 250.00 ( PROT LEU 13 H ) 200.00 ( PROT LEU 13 CA ) 250.00 ( PROT LEU 13 CB ) 200.00 ( PROT LEU 13 CG ) 200.00 ( PROT LEU 13 CD1 ) 200.00 ( PROT LEU 13 CD2 ) 200.00 ( PROT LEU 13 C ) 250.00 ( PROT LEU 13 O ) 250.00 ( PROT ASP 14 N ) 250.00 ( PROT ASP 14 H ) 200.00 ( PROT ASP 14 CA ) 250.00 ( PROT ASP 14 CB ) 200.00 ( PROT ASP 14 CG ) 200.00 ( PROT ASP 14 OD1 ) 200.00 ( PROT ASP 14 OD2 ) 200.00 ( PROT ASP 14 C ) 250.00 ( PROT ASP 14 O ) 250.00 ( PROT GLY 15 N ) 250.00 ( PROT GLY 15 H ) 200.00 ( PROT GLY 15 CA ) 250.00 ( PROT GLY 15 C ) 250.00 ( PROT GLY 15 O ) 250.00 ( PROT ASP 16 N ) 250.00 ( PROT ASP 16 H ) 200.00 ( PROT ASP 16 CA ) 250.00 ( PROT ASP 16 CB ) 200.00 ( PROT ASP 16 CG ) 200.00 ( PROT ASP 16 OD1 ) 200.00 ( PROT ASP 16 OD2 ) 200.00 ( PROT ASP 16 C ) 250.00 ( PROT ASP 16 O ) 250.00 ( PROT GLY 17 N ) 250.00 ( PROT GLY 17 H ) 200.00 ( PROT GLY 17 CA ) 250.00 ( PROT GLY 17 C ) 250.00 ( PROT GLY 17 O ) 250.00 ( PROT TRP 18 N ) 250.00 ( PROT TRP 18 H ) 200.00 ( PROT TRP 18 CA ) 250.00 ( PROT TRP 18 CB ) 200.00 ( PROT TRP 18 CG ) 200.00 ( PROT TRP 18 CD2 ) 200.00 ( PROT TRP 18 CE2 ) 200.00 ( PROT TRP 18 CE3 ) 200.00 ( PROT TRP 18 CD1 ) 200.00 ( PROT TRP 18 NE1 ) 200.00 ( PROT TRP 18 HE1 ) 200.00 ( PROT TRP 18 CZ2 ) 200.00 ( PROT TRP 18 CZ3 ) 200.00 ( PROT TRP 18 CH2 ) 200.00 ( PROT TRP 18 C ) 250.00 ( PROT TRP 18 O ) 250.00 ( PROT THR 19 N ) 250.00 ( PROT THR 19 H ) 200.00 ( PROT THR 19 CA ) 250.00 ( PROT THR 19 CB ) 200.00 ( PROT THR 19 OG1 ) 200.00 ( PROT THR 19 HG1 ) 200.00 ( PROT THR 19 CG2 ) 200.00 ( PROT THR 19 C ) 250.00 ( PROT THR 19 O ) 250.00 ( PROT SER 20 N ) 250.00 ( PROT SER 20 H ) 200.00 ( PROT SER 20 CA ) 250.00 ( PROT SER 20 CB ) 200.00 ( PROT SER 20 OG ) 200.00 ( PROT SER 20 HG ) 200.00 ( PROT SER 20 C ) 250.00 ( PROT SER 20 O ) 250.00 ( PROT ARG 21 N ) 250.00 ( PROT ARG 21 H ) 200.00 ( PROT ARG 21 CA ) 250.00 ( PROT ARG 21 CB ) 200.00 ( PROT ARG 21 CG ) 200.00 ( PROT ARG 21 CD ) 200.00 ( PROT ARG 21 NE ) 200.00 ( PROT ARG 21 HE ) 200.00 ( PROT ARG 21 CZ ) 200.00 ( PROT ARG 21 NH1 ) 200.00 ( PROT ARG 21 HH11 ) 200.00 ( PROT ARG 21 HH12 ) 200.00 ( PROT ARG 21 NH2 ) 200.00 ( PROT ARG 21 HH21 ) 200.00 ( PROT ARG 21 HH22 ) 200.00 ( PROT ARG 21 C ) 250.00 ( PROT ARG 21 O ) 250.00 ( PROT TRP 22 N ) 250.00 ( PROT TRP 22 H ) 200.00 ( PROT TRP 22 CA ) 250.00 ( PROT TRP 22 CB ) 200.00 ( PROT TRP 22 CG ) 200.00 ( PROT TRP 22 CD2 ) 200.00 ( PROT TRP 22 CE2 ) 200.00 ( PROT TRP 22 CE3 ) 200.00 ( PROT TRP 22 CD1 ) 200.00 ( PROT TRP 22 NE1 ) 200.00 ( PROT TRP 22 HE1 ) 200.00 ( PROT TRP 22 CZ2 ) 200.00 ( PROT TRP 22 CZ3 ) 200.00 ( PROT TRP 22 CH2 ) 200.00 ( PROT TRP 22 C ) 250.00 ( PROT TRP 22 O ) 250.00 ( PROT ILE 23 N ) 250.00 ( PROT ILE 23 H ) 200.00 ( PROT ILE 23 CA ) 250.00 ( PROT ILE 23 CB ) 200.00 ( PROT ILE 23 CG2 ) 200.00 ( PROT ILE 23 CG1 ) 200.00 ( PROT ILE 23 CD ) 200.00 ( PROT ILE 23 C ) 250.00 ( PROT ILE 23 O ) 250.00 ( PROT GLU 24 N ) 250.00 ( PROT GLU 24 H ) 200.00 ( PROT GLU 24 CA ) 250.00 ( PROT GLU 24 CB ) 200.00 ( PROT GLU 24 CG ) 200.00 ( PROT GLU 24 CD ) 200.00 ( PROT GLU 24 OE1 ) 200.00 ( PROT GLU 24 OE2 ) 200.00 ( PROT GLU 24 C ) 250.00 ( PROT GLU 24 O ) 250.00 ( PROT SER 25 N ) 250.00 ( PROT SER 25 H ) 200.00 ( PROT SER 25 CA ) 250.00 ( PROT SER 25 CB ) 200.00 ( PROT SER 25 OG ) 200.00 ( PROT SER 25 HG ) 200.00 ( PROT SER 25 C ) 250.00 ( PROT SER 25 O ) 250.00 ( PROT LYS 26 N ) 250.00 ( PROT LYS 26 H ) 200.00 ( PROT LYS 26 CA ) 250.00 ( PROT LYS 26 CB ) 200.00 ( PROT LYS 26 CG ) 200.00 ( PROT LYS 26 CD ) 200.00 ( PROT LYS 26 CE ) 200.00 ( PROT LYS 26 NZ ) 200.00 ( PROT LYS 26 HZ1 ) 200.00 ( PROT LYS 26 HZ2 ) 200.00 ( PROT LYS 26 HZ3 ) 200.00 ( PROT LYS 26 C ) 250.00 ( PROT LYS 26 O ) 250.00 ( PROT HIS 27 N ) 250.00 ( PROT HIS 27 H ) 200.00 ( PROT HIS 27 CA ) 250.00 ( PROT HIS 27 CB ) 200.00 ( PROT HIS 27 CG ) 200.00 ( PROT HIS 27 ND1 ) 200.00 ( PROT HIS 27 HD1 ) 200.00 ( PROT HIS 27 CD2 ) 200.00 ( PROT HIS 27 NE2 ) 200.00 ( PROT HIS 27 CE1 ) 200.00 ( PROT HIS 27 C ) 250.00 ( PROT HIS 27 O ) 250.00 ( PROT LYS 28 N ) 250.00 ( PROT LYS 28 H ) 200.00 ( PROT LYS 28 CA ) 250.00 ( PROT LYS 28 CB ) 200.00 ( PROT LYS 28 CG ) 200.00 ( PROT LYS 28 CD ) 200.00 ( PROT LYS 28 CE ) 200.00 ( PROT LYS 28 NZ ) 200.00 ( PROT LYS 28 HZ1 ) 200.00 ( PROT LYS 28 HZ2 ) 200.00 ( PROT LYS 28 HZ3 ) 200.00 ( PROT LYS 28 C ) 250.00 ( PROT LYS 28 O ) 250.00 ( PROT SER 29 N ) 250.00 ( PROT SER 29 H ) 200.00 ( PROT SER 29 CA ) 250.00 ( PROT SER 29 CB ) 200.00 ( PROT SER 29 OG ) 200.00 ( PROT SER 29 HG ) 200.00 ( PROT SER 29 C ) 250.00 ( PROT SER 29 O ) 250.00 ( PROT ASP 30 N ) 250.00 ( PROT ASP 30 H ) 200.00 ( PROT ASP 30 CA ) 250.00 ( PROT ASP 30 CB ) 200.00 ( PROT ASP 30 CG ) 200.00 ( PROT ASP 30 OD1 ) 200.00 ( PROT ASP 30 OD2 ) 200.00 ( PROT ASP 30 C ) 250.00 ( PROT ASP 30 O ) 250.00 ( PROT PHE 31 N ) 250.00 ( PROT PHE 31 H ) 200.00 ( PROT PHE 31 CA ) 250.00 ( PROT PHE 31 CB ) 200.00 ( PROT PHE 31 CG ) 200.00 ( PROT PHE 31 CD1 ) 200.00 ( PROT PHE 31 CD2 ) 200.00 ( PROT PHE 31 CE1 ) 200.00 ( PROT PHE 31 CE2 ) 200.00 ( PROT PHE 31 CZ ) 200.00 ( PROT PHE 31 C ) 250.00 ( PROT PHE 31 O ) 250.00 ( PROT GLY 32 N ) 250.00 ( PROT GLY 32 H ) 200.00 ( PROT GLY 32 CA ) 250.00 ( PROT GLY 32 C ) 250.00 ( PROT GLY 32 O ) 250.00 ( PROT LYS 33 N ) 250.00 ( PROT LYS 33 H ) 200.00 ( PROT LYS 33 CA ) 250.00 ( PROT LYS 33 CB ) 200.00 ( PROT LYS 33 CG ) 200.00 ( PROT LYS 33 CD ) 200.00 ( PROT LYS 33 CE ) 200.00 ( PROT LYS 33 NZ ) 200.00 ( PROT LYS 33 HZ1 ) 200.00 ( PROT LYS 33 HZ2 ) 200.00 ( PROT LYS 33 HZ3 ) 200.00 ( PROT LYS 33 C ) 250.00 ( PROT LYS 33 O ) 250.00 ( PROT PHE 34 N ) 250.00 ( PROT PHE 34 H ) 200.00 ( PROT PHE 34 CA ) 250.00 ( PROT PHE 34 CB ) 200.00 ( PROT PHE 34 CG ) 200.00 ( PROT PHE 34 CD1 ) 200.00 ( PROT PHE 34 CD2 ) 200.00 ( PROT PHE 34 CE1 ) 200.00 ( PROT PHE 34 CE2 ) 200.00 ( PROT PHE 34 CZ ) 200.00 ( PROT PHE 34 C ) 250.00 ( PROT PHE 34 O ) 250.00 ( PROT VAL 35 N ) 250.00 ( PROT VAL 35 H ) 200.00 ( PROT VAL 35 CA ) 250.00 ( PROT VAL 35 CB ) 200.00 ( PROT VAL 35 CG1 ) 200.00 ( PROT VAL 35 CG2 ) 200.00 ( PROT VAL 35 C ) 250.00 ( PROT VAL 35 O ) 250.00 ( PROT LEU 36 N ) 250.00 ( PROT LEU 36 H ) 200.00 ( PROT LEU 36 CA ) 250.00 ( PROT LEU 36 CB ) 200.00 ( PROT LEU 36 CG ) 200.00 ( PROT LEU 36 CD1 ) 200.00 ( PROT LEU 36 CD2 ) 200.00 ( PROT LEU 36 C ) 250.00 ( PROT LEU 36 O ) 250.00 ( PROT SER 37 N ) 250.00 ( PROT SER 37 H ) 200.00 ( PROT SER 37 CA ) 250.00 ( PROT SER 37 CB ) 200.00 ( PROT SER 37 OG ) 200.00 ( PROT SER 37 HG ) 200.00 ( PROT SER 37 C ) 250.00 ( PROT SER 37 O ) 250.00 ( PROT SER 38 N ) 250.00 ( PROT SER 38 H ) 200.00 ( PROT SER 38 CA ) 250.00 ( PROT SER 38 CB ) 200.00 ( PROT SER 38 OG ) 200.00 ( PROT SER 38 HG ) 200.00 ( PROT SER 38 C ) 250.00 ( PROT SER 38 O ) 250.00 ( PROT GLY 39 N ) 250.00 ( PROT GLY 39 H ) 200.00 ( PROT GLY 39 CA ) 250.00 ( PROT GLY 39 C ) 250.00 ( PROT GLY 39 O ) 250.00 ( PROT LYS 40 N ) 250.00 ( PROT LYS 40 H ) 200.00 ( PROT LYS 40 CA ) 250.00 ( PROT LYS 40 CB ) 200.00 ( PROT LYS 40 CG ) 200.00 ( PROT LYS 40 CD ) 200.00 ( PROT LYS 40 CE ) 200.00 ( PROT LYS 40 NZ ) 200.00 ( PROT LYS 40 HZ1 ) 200.00 ( PROT LYS 40 HZ2 ) 200.00 ( PROT LYS 40 HZ3 ) 200.00 ( PROT LYS 40 C ) 250.00 ( PROT LYS 40 O ) 250.00 ( PROT PHE 41 N ) 250.00 ( PROT PHE 41 H ) 200.00 ( PROT PHE 41 CA ) 250.00 ( PROT PHE 41 CB ) 200.00 ( PROT PHE 41 CG ) 200.00 ( PROT PHE 41 CD1 ) 200.00 ( PROT PHE 41 CD2 ) 200.00 ( PROT PHE 41 CE1 ) 200.00 ( PROT PHE 41 CE2 ) 200.00 ( PROT PHE 41 CZ ) 200.00 ( PROT PHE 41 C ) 250.00 ( PROT PHE 41 O ) 250.00 ( PROT TYR 42 N ) 250.00 ( PROT TYR 42 H ) 200.00 ( PROT TYR 42 CA ) 250.00 ( PROT TYR 42 CB ) 200.00 ( PROT TYR 42 CG ) 200.00 ( PROT TYR 42 CD1 ) 200.00 ( PROT TYR 42 CE1 ) 200.00 ( PROT TYR 42 CD2 ) 200.00 ( PROT TYR 42 CE2 ) 200.00 ( PROT TYR 42 CZ ) 200.00 ( PROT TYR 42 OH ) 200.00 ( PROT TYR 42 HH ) 200.00 ( PROT TYR 42 C ) 250.00 ( PROT TYR 42 O ) 250.00 ( PROT GLY 43 N ) 250.00 ( PROT GLY 43 H ) 200.00 ( PROT GLY 43 CA ) 250.00 ( PROT GLY 43 C ) 250.00 ( PROT GLY 43 O ) 250.00 ( PROT ASP 44 N ) 250.00 ( PROT ASP 44 H ) 200.00 ( PROT ASP 44 CA ) 250.00 ( PROT ASP 44 CB ) 200.00 ( PROT ASP 44 CG ) 200.00 ( PROT ASP 44 OD1 ) 200.00 ( PROT ASP 44 OD2 ) 200.00 ( PROT ASP 44 C ) 250.00 ( PROT ASP 44 O ) 250.00 ( PROT GLU 45 N ) 250.00 ( PROT GLU 45 H ) 200.00 ( PROT GLU 45 CA ) 250.00 ( PROT GLU 45 CB ) 200.00 ( PROT GLU 45 CG ) 200.00 ( PROT GLU 45 CD ) 200.00 ( PROT GLU 45 OE1 ) 200.00 ( PROT GLU 45 OE2 ) 200.00 ( PROT GLU 45 C ) 250.00 ( PROT GLU 45 O ) 250.00 ( PROT GLU 46 N ) 250.00 ( PROT GLU 46 H ) 200.00 ( PROT GLU 46 CA ) 250.00 ( PROT GLU 46 CB ) 200.00 ( PROT GLU 46 CG ) 200.00 ( PROT GLU 46 CD ) 200.00 ( PROT GLU 46 OE1 ) 200.00 ( PROT GLU 46 OE2 ) 200.00 ( PROT GLU 46 C ) 250.00 ( PROT GLU 46 O ) 250.00 ( PROT LYS 47 N ) 250.00 ( PROT LYS 47 H ) 200.00 ( PROT LYS 47 CA ) 250.00 ( PROT LYS 47 CB ) 200.00 ( PROT LYS 47 CG ) 200.00 ( PROT LYS 47 CD ) 200.00 ( PROT LYS 47 CE ) 200.00 ( PROT LYS 47 NZ ) 200.00 ( PROT LYS 47 HZ1 ) 200.00 ( PROT LYS 47 HZ2 ) 200.00 ( PROT LYS 47 HZ3 ) 200.00 ( PROT LYS 47 C ) 250.00 ( PROT LYS 47 O ) 250.00 ( PROT ASP 48 N ) 250.00 ( PROT ASP 48 H ) 200.00 ( PROT ASP 48 CA ) 250.00 ( PROT ASP 48 CB ) 200.00 ( PROT ASP 48 CG ) 200.00 ( PROT ASP 48 OD1 ) 200.00 ( PROT ASP 48 OD2 ) 200.00 ( PROT ASP 48 C ) 250.00 ( PROT ASP 48 O ) 250.00 ( PROT LYS 49 N ) 250.00 ( PROT LYS 49 H ) 200.00 ( PROT LYS 49 CA ) 250.00 ( PROT LYS 49 CB ) 200.00 ( PROT LYS 49 CG ) 200.00 ( PROT LYS 49 CD ) 200.00 ( PROT LYS 49 CE ) 200.00 ( PROT LYS 49 NZ ) 200.00 ( PROT LYS 49 HZ1 ) 200.00 ( PROT LYS 49 HZ2 ) 200.00 ( PROT LYS 49 HZ3 ) 200.00 ( PROT LYS 49 C ) 250.00 ( PROT LYS 49 O ) 250.00 ( PROT GLY 50 N ) 250.00 ( PROT GLY 50 H ) 200.00 ( PROT GLY 50 CA ) 250.00 ( PROT GLY 50 C ) 250.00 ( PROT GLY 50 O ) 250.00 ( PROT LEU 51 N ) 250.00 ( PROT LEU 51 H ) 200.00 ( PROT LEU 51 CA ) 250.00 ( PROT LEU 51 CB ) 200.00 ( PROT LEU 51 CG ) 200.00 ( PROT LEU 51 CD1 ) 200.00 ( PROT LEU 51 CD2 ) 200.00 ( PROT LEU 51 C ) 250.00 ( PROT LEU 51 O ) 250.00 ( PROT GLN 52 N ) 250.00 ( PROT GLN 52 H ) 200.00 ( PROT GLN 52 CA ) 250.00 ( PROT GLN 52 CB ) 200.00 ( PROT GLN 52 CG ) 200.00 ( PROT GLN 52 CD ) 200.00 ( PROT GLN 52 OE1 ) 200.00 ( PROT GLN 52 NE2 ) 200.00 ( PROT GLN 52 HE21 ) 200.00 ( PROT GLN 52 HE22 ) 200.00 ( PROT GLN 52 C ) 250.00 ( PROT GLN 52 O ) 250.00 ( PROT THR 53 N ) 250.00 ( PROT THR 53 H ) 200.00 ( PROT THR 53 CA ) 250.00 ( PROT THR 53 CB ) 200.00 ( PROT THR 53 OG1 ) 200.00 ( PROT THR 53 HG1 ) 200.00 ( PROT THR 53 CG2 ) 200.00 ( PROT THR 53 C ) 250.00 ( PROT THR 53 O ) 250.00 ( PROT SER 54 N ) 250.00 ( PROT SER 54 H ) 200.00 ( PROT SER 54 CA ) 250.00 ( PROT SER 54 CB ) 200.00 ( PROT SER 54 OG ) 200.00 ( PROT SER 54 HG ) 200.00 ( PROT SER 54 C ) 250.00 ( PROT SER 54 O ) 250.00 ( PROT GLN 55 N ) 250.00 ( PROT GLN 55 H ) 200.00 ( PROT GLN 55 CA ) 250.00 ( PROT GLN 55 CB ) 200.00 ( PROT GLN 55 CG ) 200.00 ( PROT GLN 55 CD ) 200.00 ( PROT GLN 55 OE1 ) 200.00 ( PROT GLN 55 NE2 ) 200.00 ( PROT GLN 55 HE21 ) 200.00 ( PROT GLN 55 HE22 ) 200.00 ( PROT GLN 55 C ) 250.00 ( PROT GLN 55 O ) 250.00 ( PROT ASP 56 N ) 250.00 ( PROT ASP 56 H ) 200.00 ( PROT ASP 56 CA ) 250.00 ( PROT ASP 56 CB ) 200.00 ( PROT ASP 56 CG ) 200.00 ( PROT ASP 56 OD1 ) 200.00 ( PROT ASP 56 OD2 ) 200.00 ( PROT ASP 56 C ) 250.00 ( PROT ASP 56 O ) 250.00 ( PROT ALA 57 N ) 250.00 ( PROT ALA 57 H ) 200.00 ( PROT ALA 57 CA ) 250.00 ( PROT ALA 57 CB ) 200.00 ( PROT ALA 57 C ) 250.00 ( PROT ALA 57 O ) 250.00 ( PROT ARG 58 N ) 250.00 ( PROT ARG 58 H ) 200.00 ( PROT ARG 58 CA ) 250.00 ( PROT ARG 58 CB ) 200.00 ( PROT ARG 58 CG ) 200.00 ( PROT ARG 58 CD ) 200.00 ( PROT ARG 58 NE ) 200.00 ( PROT ARG 58 HE ) 200.00 ( PROT ARG 58 CZ ) 200.00 ( PROT ARG 58 NH1 ) 200.00 ( PROT ARG 58 HH11 ) 200.00 ( PROT ARG 58 HH12 ) 200.00 ( PROT ARG 58 NH2 ) 200.00 ( PROT ARG 58 HH21 ) 200.00 ( PROT ARG 58 HH22 ) 200.00 ( PROT ARG 58 C ) 250.00 ( PROT ARG 58 O ) 250.00 ( PROT PHE 59 N ) 250.00 ( PROT PHE 59 H ) 200.00 ( PROT PHE 59 CA ) 250.00 ( PROT PHE 59 CB ) 200.00 ( PROT PHE 59 CG ) 200.00 ( PROT PHE 59 CD1 ) 200.00 ( PROT PHE 59 CD2 ) 200.00 ( PROT PHE 59 CE1 ) 200.00 ( PROT PHE 59 CE2 ) 200.00 ( PROT PHE 59 CZ ) 200.00 ( PROT PHE 59 C ) 250.00 ( PROT PHE 59 O ) 250.00 ( PROT TYR 60 N ) 250.00 ( PROT TYR 60 H ) 200.00 ( PROT TYR 60 CA ) 250.00 ( PROT TYR 60 CB ) 200.00 ( PROT TYR 60 CG ) 200.00 ( PROT TYR 60 CD1 ) 200.00 ( PROT TYR 60 CE1 ) 200.00 ( PROT TYR 60 CD2 ) 200.00 ( PROT TYR 60 CE2 ) 200.00 ( PROT TYR 60 CZ ) 200.00 ( PROT TYR 60 OH ) 200.00 ( PROT TYR 60 HH ) 200.00 ( PROT TYR 60 C ) 250.00 ( PROT TYR 60 O ) 250.00 ( PROT ALA 61 N ) 250.00 ( PROT ALA 61 H ) 200.00 ( PROT ALA 61 CA ) 250.00 ( PROT ALA 61 CB ) 200.00 ( PROT ALA 61 C ) 250.00 ( PROT ALA 61 O ) 250.00 ( PROT LEU 62 N ) 250.00 ( PROT LEU 62 H ) 200.00 ( PROT LEU 62 CA ) 250.00 ( PROT LEU 62 CB ) 200.00 ( PROT LEU 62 CG ) 200.00 ( PROT LEU 62 CD1 ) 200.00 ( PROT LEU 62 CD2 ) 200.00 ( PROT LEU 62 C ) 250.00 ( PROT LEU 62 O ) 250.00 ( PROT SER 63 N ) 250.00 ( PROT SER 63 H ) 200.00 ( PROT SER 63 CA ) 250.00 ( PROT SER 63 CB ) 200.00 ( PROT SER 63 OG ) 200.00 ( PROT SER 63 HG ) 200.00 ( PROT SER 63 C ) 250.00 ( PROT SER 63 O ) 250.00 ( PROT ALA 64 N ) 250.00 ( PROT ALA 64 H ) 200.00 ( PROT ALA 64 CA ) 250.00 ( PROT ALA 64 CB ) 200.00 ( PROT ALA 64 C ) 250.00 ( PROT ALA 64 O ) 250.00 ( PROT SER 65 N ) 250.00 ( PROT SER 65 H ) 200.00 ( PROT SER 65 CA ) 250.00 ( PROT SER 65 CB ) 200.00 ( PROT SER 65 OG ) 200.00 ( PROT SER 65 HG ) 200.00 ( PROT SER 65 C ) 250.00 ( PROT SER 65 O ) 250.00 ( PROT PHE 66 N ) 250.00 ( PROT PHE 66 H ) 200.00 ( PROT PHE 66 CA ) 250.00 ( PROT PHE 66 CB ) 200.00 ( PROT PHE 66 CG ) 200.00 ( PROT PHE 66 CD1 ) 200.00 ( PROT PHE 66 CD2 ) 200.00 ( PROT PHE 66 CE1 ) 200.00 ( PROT PHE 66 CE2 ) 200.00 ( PROT PHE 66 CZ ) 200.00 ( PROT PHE 66 C ) 250.00 ( PROT PHE 66 O ) 250.00 ( PROT GLU 67 N ) 250.00 ( PROT GLU 67 H ) 200.00 ( PROT GLU 67 CA ) 250.00 ( PROT GLU 67 CB ) 200.00 ( PROT GLU 67 CG ) 200.00 ( PROT GLU 67 CD ) 200.00 ( PROT GLU 67 OE1 ) 200.00 ( PROT GLU 67 OE2 ) 200.00 ( PROT GLU 67 C ) 250.00 ( PROT GLU 67 O ) 250.00 ( PROT PRO 68 N ) 250.00 ( PROT PRO 68 CD ) 200.00 ( PROT PRO 68 CA ) 250.00 ( PROT PRO 68 CB ) 200.00 ( PROT PRO 68 CG ) 200.00 ( PROT PRO 68 C ) 250.00 ( PROT PRO 68 O ) 250.00 ( PROT PHE 69 N ) 250.00 ( PROT PHE 69 H ) 200.00 ( PROT PHE 69 CA ) 250.00 ( PROT PHE 69 CB ) 200.00 ( PROT PHE 69 CG ) 200.00 ( PROT PHE 69 CD1 ) 200.00 ( PROT PHE 69 CD2 ) 200.00 ( PROT PHE 69 CE1 ) 200.00 ( PROT PHE 69 CE2 ) 200.00 ( PROT PHE 69 CZ ) 200.00 ( PROT PHE 69 C ) 250.00 ( PROT PHE 69 O ) 250.00 ( PROT SER 70 N ) 250.00 ( PROT SER 70 H ) 200.00 ( PROT SER 70 CA ) 250.00 ( PROT SER 70 CB ) 200.00 ( PROT SER 70 OG ) 200.00 ( PROT SER 70 HG ) 200.00 ( PROT SER 70 C ) 250.00 ( PROT SER 70 O ) 250.00 ( PROT ASN 71 N ) 250.00 ( PROT ASN 71 H ) 200.00 ( PROT ASN 71 CA ) 250.00 ( PROT ASN 71 CB ) 200.00 ( PROT ASN 71 CG ) 200.00 ( PROT ASN 71 OD1 ) 200.00 ( PROT ASN 71 ND2 ) 200.00 ( PROT ASN 71 HD21 ) 200.00 ( PROT ASN 71 HD22 ) 200.00 ( PROT ASN 71 C ) 250.00 ( PROT ASN 71 O ) 250.00 ( PROT LYS 72 N ) 250.00 ( PROT LYS 72 H ) 200.00 ( PROT LYS 72 CA ) 250.00 ( PROT LYS 72 CB ) 200.00 ( PROT LYS 72 CG ) 200.00 ( PROT LYS 72 CD ) 200.00 ( PROT LYS 72 CE ) 200.00 ( PROT LYS 72 NZ ) 200.00 ( PROT LYS 72 HZ1 ) 200.00 ( PROT LYS 72 HZ2 ) 200.00 ( PROT LYS 72 HZ3 ) 200.00 ( PROT LYS 72 C ) 250.00 ( PROT LYS 72 O ) 250.00 ( PROT GLY 73 N ) 250.00 ( PROT GLY 73 H ) 200.00 ( PROT GLY 73 CA ) 250.00 ( PROT GLY 73 C ) 250.00 ( PROT GLY 73 O ) 250.00 ( PROT GLN 74 N ) 250.00 ( PROT GLN 74 H ) 200.00 ( PROT GLN 74 CA ) 250.00 ( PROT GLN 74 CB ) 200.00 ( PROT GLN 74 CG ) 200.00 ( PROT GLN 74 CD ) 200.00 ( PROT GLN 74 OE1 ) 200.00 ( PROT GLN 74 NE2 ) 200.00 ( PROT GLN 74 HE21 ) 200.00 ( PROT GLN 74 HE22 ) 200.00 ( PROT GLN 74 C ) 250.00 ( PROT GLN 74 O ) 250.00 ( PROT THR 75 N ) 250.00 ( PROT THR 75 H ) 200.00 ( PROT THR 75 CA ) 250.00 ( PROT THR 75 CB ) 200.00 ( PROT THR 75 OG1 ) 200.00 ( PROT THR 75 HG1 ) 200.00 ( PROT THR 75 CG2 ) 200.00 ( PROT THR 75 C ) 250.00 ( PROT THR 75 O ) 250.00 ( PROT LEU 76 N ) 250.00 ( PROT LEU 76 H ) 200.00 ( PROT LEU 76 CA ) 250.00 ( PROT LEU 76 CB ) 200.00 ( PROT LEU 76 CG ) 200.00 ( PROT LEU 76 CD1 ) 200.00 ( PROT LEU 76 CD2 ) 200.00 ( PROT LEU 76 C ) 250.00 ( PROT LEU 76 O ) 250.00 ( PROT VAL 77 N ) 250.00 ( PROT VAL 77 H ) 200.00 ( PROT VAL 77 CA ) 250.00 ( PROT VAL 77 CB ) 200.00 ( PROT VAL 77 CG1 ) 200.00 ( PROT VAL 77 CG2 ) 200.00 ( PROT VAL 77 C ) 250.00 ( PROT VAL 77 O ) 250.00 ( PROT VAL 78 N ) 250.00 ( PROT VAL 78 H ) 200.00 ( PROT VAL 78 CA ) 250.00 ( PROT VAL 78 CB ) 200.00 ( PROT VAL 78 CG1 ) 200.00 ( PROT VAL 78 CG2 ) 200.00 ( PROT VAL 78 C ) 250.00 ( PROT VAL 78 O ) 250.00 ( PROT GLN 79 N ) 250.00 ( PROT GLN 79 H ) 200.00 ( PROT GLN 79 CA ) 250.00 ( PROT GLN 79 CB ) 200.00 ( PROT GLN 79 CG ) 200.00 ( PROT GLN 79 CD ) 200.00 ( PROT GLN 79 OE1 ) 200.00 ( PROT GLN 79 NE2 ) 200.00 ( PROT GLN 79 HE21 ) 200.00 ( PROT GLN 79 HE22 ) 200.00 ( PROT GLN 79 C ) 250.00 ( PROT GLN 79 O ) 250.00 ( PROT PHE 80 N ) 250.00 ( PROT PHE 80 H ) 200.00 ( PROT PHE 80 CA ) 250.00 ( PROT PHE 80 CB ) 200.00 ( PROT PHE 80 CG ) 200.00 ( PROT PHE 80 CD1 ) 200.00 ( PROT PHE 80 CD2 ) 200.00 ( PROT PHE 80 CE1 ) 200.00 ( PROT PHE 80 CE2 ) 200.00 ( PROT PHE 80 CZ ) 200.00 ( PROT PHE 80 C ) 250.00 ( PROT PHE 80 O ) 250.00 ( PROT THR 81 N ) 250.00 ( PROT THR 81 H ) 200.00 ( PROT THR 81 CA ) 250.00 ( PROT THR 81 CB ) 200.00 ( PROT THR 81 OG1 ) 200.00 ( PROT THR 81 HG1 ) 200.00 ( PROT THR 81 CG2 ) 200.00 ( PROT THR 81 C ) 250.00 ( PROT THR 81 O ) 250.00 ( PROT VAL 82 N ) 250.00 ( PROT VAL 82 H ) 200.00 ( PROT VAL 82 CA ) 250.00 ( PROT VAL 82 CB ) 200.00 ( PROT VAL 82 CG1 ) 200.00 ( PROT VAL 82 CG2 ) 200.00 ( PROT VAL 82 C ) 250.00 ( PROT VAL 82 O ) 250.00 ( PROT LYS 83 N ) 250.00 ( PROT LYS 83 H ) 200.00 ( PROT LYS 83 CA ) 250.00 ( PROT LYS 83 CB ) 200.00 ( PROT LYS 83 CG ) 200.00 ( PROT LYS 83 CD ) 200.00 ( PROT LYS 83 CE ) 200.00 ( PROT LYS 83 NZ ) 200.00 ( PROT LYS 83 HZ1 ) 200.00 ( PROT LYS 83 HZ2 ) 200.00 ( PROT LYS 83 HZ3 ) 200.00 ( PROT LYS 83 C ) 250.00 ( PROT LYS 83 O ) 250.00 ( PROT HIS 84 N ) 250.00 ( PROT HIS 84 H ) 200.00 ( PROT HIS 84 CA ) 250.00 ( PROT HIS 84 CB ) 200.00 ( PROT HIS 84 CG ) 200.00 ( PROT HIS 84 ND1 ) 200.00 ( PROT HIS 84 HD1 ) 200.00 ( PROT HIS 84 CD2 ) 200.00 ( PROT HIS 84 NE2 ) 200.00 ( PROT HIS 84 CE1 ) 200.00 ( PROT HIS 84 C ) 250.00 ( PROT HIS 84 O ) 250.00 ( PROT GLU 85 N ) 250.00 ( PROT GLU 85 H ) 200.00 ( PROT GLU 85 CA ) 250.00 ( PROT GLU 85 CB ) 200.00 ( PROT GLU 85 CG ) 200.00 ( PROT GLU 85 CD ) 200.00 ( PROT GLU 85 OE1 ) 200.00 ( PROT GLU 85 OE2 ) 200.00 ( PROT GLU 85 C ) 250.00 ( PROT GLU 85 O ) 250.00 ( PROT GLN 86 N ) 250.00 ( PROT GLN 86 H ) 200.00 ( PROT GLN 86 CA ) 250.00 ( PROT GLN 86 CB ) 200.00 ( PROT GLN 86 CG ) 200.00 ( PROT GLN 86 CD ) 200.00 ( PROT GLN 86 OE1 ) 200.00 ( PROT GLN 86 NE2 ) 200.00 ( PROT GLN 86 HE21 ) 200.00 ( PROT GLN 86 HE22 ) 200.00 ( PROT GLN 86 C ) 250.00 ( PROT GLN 86 O ) 250.00 ( PROT ASN 87 N ) 250.00 ( PROT ASN 87 H ) 200.00 ( PROT ASN 87 CA ) 250.00 ( PROT ASN 87 CB ) 200.00 ( PROT ASN 87 CG ) 200.00 ( PROT ASN 87 OD1 ) 200.00 ( PROT ASN 87 ND2 ) 200.00 ( PROT ASN 87 HD21 ) 200.00 ( PROT ASN 87 HD22 ) 200.00 ( PROT ASN 87 C ) 250.00 ( PROT ASN 87 O ) 250.00 ( PROT ILE 88 N ) 250.00 ( PROT ILE 88 H ) 200.00 ( PROT ILE 88 CA ) 250.00 ( PROT ILE 88 CB ) 200.00 ( PROT ILE 88 CG2 ) 200.00 ( PROT ILE 88 CG1 ) 200.00 ( PROT ILE 88 CD ) 200.00 ( PROT ILE 88 C ) 250.00 ( PROT ILE 88 O ) 250.00 ( PROT ASP 89 N ) 250.00 ( PROT ASP 89 H ) 200.00 ( PROT ASP 89 CA ) 250.00 ( PROT ASP 89 CB ) 200.00 ( PROT ASP 89 CG ) 200.00 ( PROT ASP 89 OD1 ) 200.00 ( PROT ASP 89 OD2 ) 200.00 ( PROT ASP 89 C ) 250.00 ( PROT ASP 89 O ) 250.00 ( PROT CYS 90 N ) 250.00 ( PROT CYS 90 H ) 200.00 ( PROT CYS 90 CA ) 250.00 ( PROT CYS 90 CB ) 200.00 ( PROT CYS 90 SG ) 200.00 ( PROT CYS 90 C ) 250.00 ( PROT CYS 90 O ) 250.00 ( PROT GLY 91 N ) 250.00 ( PROT GLY 91 H ) 200.00 ( PROT GLY 91 CA ) 250.00 ( PROT GLY 91 C ) 250.00 ( PROT GLY 91 O ) 250.00 ( PROT GLY 92 N ) 250.00 ( PROT GLY 92 H ) 200.00 ( PROT GLY 92 CA ) 250.00 ( PROT GLY 92 C ) 250.00 ( PROT GLY 92 O ) 250.00 ( PROT GLY 93 N ) 250.00 ( PROT GLY 93 H ) 200.00 ( PROT GLY 93 CA ) 250.00 ( PROT GLY 93 C ) 250.00 ( PROT GLY 93 O ) 250.00 ( PROT TYR 94 N ) 250.00 ( PROT TYR 94 H ) 200.00 ( PROT TYR 94 CA ) 250.00 ( PROT TYR 94 CB ) 200.00 ( PROT TYR 94 CG ) 200.00 ( PROT TYR 94 CD1 ) 200.00 ( PROT TYR 94 CE1 ) 200.00 ( PROT TYR 94 CD2 ) 200.00 ( PROT TYR 94 CE2 ) 200.00 ( PROT TYR 94 CZ ) 200.00 ( PROT TYR 94 OH ) 200.00 ( PROT TYR 94 HH ) 200.00 ( PROT TYR 94 C ) 250.00 ( PROT TYR 94 O ) 250.00 ( PROT VAL 95 N ) 250.00 ( PROT VAL 95 H ) 200.00 ( PROT VAL 95 CA ) 250.00 ( PROT VAL 95 CB ) 200.00 ( PROT VAL 95 CG1 ) 200.00 ( PROT VAL 95 CG2 ) 200.00 ( PROT VAL 95 C ) 250.00 ( PROT VAL 95 O ) 250.00 ( PROT LYS 96 N ) 250.00 ( PROT LYS 96 H ) 200.00 ( PROT LYS 96 CA ) 250.00 ( PROT LYS 96 CB ) 200.00 ( PROT LYS 96 CG ) 200.00 ( PROT LYS 96 CD ) 200.00 ( PROT LYS 96 CE ) 200.00 ( PROT LYS 96 NZ ) 200.00 ( PROT LYS 96 HZ1 ) 200.00 ( PROT LYS 96 HZ2 ) 200.00 ( PROT LYS 96 HZ3 ) 200.00 ( PROT LYS 96 C ) 250.00 ( PROT LYS 96 O ) 250.00 ( PROT LEU 97 N ) 250.00 ( PROT LEU 97 H ) 200.00 ( PROT LEU 97 CA ) 250.00 ( PROT LEU 97 CB ) 200.00 ( PROT LEU 97 CG ) 200.00 ( PROT LEU 97 CD1 ) 200.00 ( PROT LEU 97 CD2 ) 200.00 ( PROT LEU 97 C ) 250.00 ( PROT LEU 97 O ) 250.00 ( PROT PHE 98 N ) 250.00 ( PROT PHE 98 H ) 200.00 ( PROT PHE 98 CA ) 250.00 ( PROT PHE 98 CB ) 200.00 ( PROT PHE 98 CG ) 200.00 ( PROT PHE 98 CD1 ) 200.00 ( PROT PHE 98 CD2 ) 200.00 ( PROT PHE 98 CE1 ) 200.00 ( PROT PHE 98 CE2 ) 200.00 ( PROT PHE 98 CZ ) 200.00 ( PROT PHE 98 C ) 250.00 ( PROT PHE 98 O ) 250.00 ( PROT PRO 99 N ) 250.00 ( PROT PRO 99 CD ) 200.00 ( PROT PRO 99 CA ) 250.00 ( PROT PRO 99 CB ) 200.00 ( PROT PRO 99 CG ) 200.00 ( PROT PRO 99 C ) 250.00 ( PROT PRO 99 O ) 250.00 ( PROT ASN 100 N ) 250.00 ( PROT ASN 100 H ) 200.00 ( PROT ASN 100 CA ) 250.00 ( PROT ASN 100 CB ) 200.00 ( PROT ASN 100 CG ) 200.00 ( PROT ASN 100 OD1 ) 200.00 ( PROT ASN 100 ND2 ) 200.00 ( PROT ASN 100 HD21 ) 200.00 ( PROT ASN 100 HD22 ) 200.00 ( PROT ASN 100 C ) 250.00 ( PROT ASN 100 O ) 250.00 ( PROT SER 101 N ) 250.00 ( PROT SER 101 H ) 200.00 ( PROT SER 101 CA ) 250.00 ( PROT SER 101 CB ) 200.00 ( PROT SER 101 OG ) 200.00 ( PROT SER 101 HG ) 200.00 ( PROT SER 101 C ) 250.00 ( PROT SER 101 O ) 250.00 ( PROT LEU 102 N ) 250.00 ( PROT LEU 102 H ) 200.00 ( PROT LEU 102 CA ) 250.00 ( PROT LEU 102 CB ) 200.00 ( PROT LEU 102 CG ) 200.00 ( PROT LEU 102 CD1 ) 200.00 ( PROT LEU 102 CD2 ) 200.00 ( PROT LEU 102 C ) 250.00 ( PROT LEU 102 O ) 250.00 ( PROT ASP 103 N ) 250.00 ( PROT ASP 103 H ) 200.00 ( PROT ASP 103 CA ) 250.00 ( PROT ASP 103 CB ) 200.00 ( PROT ASP 103 CG ) 200.00 ( PROT ASP 103 OD1 ) 200.00 ( PROT ASP 103 OD2 ) 200.00 ( PROT ASP 103 C ) 250.00 ( PROT ASP 103 O ) 250.00 ( PROT GLN 104 N ) 250.00 ( PROT GLN 104 H ) 200.00 ( PROT GLN 104 CA ) 250.00 ( PROT GLN 104 CB ) 200.00 ( PROT GLN 104 CG ) 200.00 ( PROT GLN 104 CD ) 200.00 ( PROT GLN 104 OE1 ) 200.00 ( PROT GLN 104 NE2 ) 200.00 ( PROT GLN 104 HE21 ) 200.00 ( PROT GLN 104 HE22 ) 200.00 ( PROT GLN 104 C ) 250.00 ( PROT GLN 104 O ) 250.00 ( PROT THR 105 N ) 250.00 ( PROT THR 105 H ) 200.00 ( PROT THR 105 CA ) 250.00 ( PROT THR 105 CB ) 200.00 ( PROT THR 105 OG1 ) 200.00 ( PROT THR 105 HG1 ) 200.00 ( PROT THR 105 CG2 ) 200.00 ( PROT THR 105 C ) 250.00 ( PROT THR 105 O ) 250.00 ( PROT ASP 106 N ) 250.00 ( PROT ASP 106 H ) 200.00 ( PROT ASP 106 CA ) 250.00 ( PROT ASP 106 CB ) 200.00 ( PROT ASP 106 CG ) 200.00 ( PROT ASP 106 OD1 ) 200.00 ( PROT ASP 106 OD2 ) 200.00 ( PROT ASP 106 C ) 250.00 ( PROT ASP 106 O ) 250.00 ( PROT MET 107 N ) 250.00 ( PROT MET 107 H ) 200.00 ( PROT MET 107 CA ) 250.00 ( PROT MET 107 CB ) 200.00 ( PROT MET 107 CG ) 200.00 ( PROT MET 107 SD ) 200.00 ( PROT MET 107 CE ) 200.00 ( PROT MET 107 C ) 250.00 ( PROT MET 107 O ) 250.00 ( PROT HIS 108 N ) 250.00 ( PROT HIS 108 H ) 200.00 ( PROT HIS 108 CA ) 250.00 ( PROT HIS 108 CB ) 200.00 ( PROT HIS 108 CG ) 200.00 ( PROT HIS 108 ND1 ) 200.00 ( PROT HIS 108 HD1 ) 200.00 ( PROT HIS 108 CD2 ) 200.00 ( PROT HIS 108 NE2 ) 200.00 ( PROT HIS 108 CE1 ) 200.00 ( PROT HIS 108 C ) 250.00 ( PROT HIS 108 O ) 250.00 ( PROT GLY 109 N ) 250.00 ( PROT GLY 109 H ) 200.00 ( PROT GLY 109 CA ) 250.00 ( PROT GLY 109 C ) 250.00 ( PROT GLY 109 O ) 250.00 ( PROT ASP 110 N ) 250.00 ( PROT ASP 110 H ) 200.00 ( PROT ASP 110 CA ) 250.00 ( PROT ASP 110 CB ) 200.00 ( PROT ASP 110 CG ) 200.00 ( PROT ASP 110 OD1 ) 200.00 ( PROT ASP 110 OD2 ) 200.00 ( PROT ASP 110 C ) 250.00 ( PROT ASP 110 O ) 250.00 ( PROT SER 111 N ) 250.00 ( PROT SER 111 H ) 200.00 ( PROT SER 111 CA ) 250.00 ( PROT SER 111 CB ) 200.00 ( PROT SER 111 OG ) 200.00 ( PROT SER 111 HG ) 200.00 ( PROT SER 111 C ) 250.00 ( PROT SER 111 O ) 250.00 ( PROT GLU 112 N ) 250.00 ( PROT GLU 112 H ) 200.00 ( PROT GLU 112 CA ) 250.00 ( PROT GLU 112 CB ) 200.00 ( PROT GLU 112 CG ) 200.00 ( PROT GLU 112 CD ) 200.00 ( PROT GLU 112 OE1 ) 200.00 ( PROT GLU 112 OE2 ) 200.00 ( PROT GLU 112 C ) 250.00 ( PROT GLU 112 O ) 250.00 ( PROT TYR 113 N ) 250.00 ( PROT TYR 113 H ) 200.00 ( PROT TYR 113 CA ) 250.00 ( PROT TYR 113 CB ) 200.00 ( PROT TYR 113 CG ) 200.00 ( PROT TYR 113 CD1 ) 200.00 ( PROT TYR 113 CE1 ) 200.00 ( PROT TYR 113 CD2 ) 200.00 ( PROT TYR 113 CE2 ) 200.00 ( PROT TYR 113 CZ ) 200.00 ( PROT TYR 113 OH ) 200.00 ( PROT TYR 113 HH ) 200.00 ( PROT TYR 113 C ) 250.00 ( PROT TYR 113 O ) 250.00 ( PROT ASN 114 N ) 250.00 ( PROT ASN 114 H ) 200.00 ( PROT ASN 114 CA ) 250.00 ( PROT ASN 114 CB ) 200.00 ( PROT ASN 114 CG ) 200.00 ( PROT ASN 114 OD1 ) 200.00 ( PROT ASN 114 ND2 ) 200.00 ( PROT ASN 114 HD21 ) 200.00 ( PROT ASN 114 HD22 ) 200.00 ( PROT ASN 114 C ) 250.00 ( PROT ASN 114 O ) 250.00 ( PROT ILE 115 N ) 250.00 ( PROT ILE 115 H ) 200.00 ( PROT ILE 115 CA ) 250.00 ( PROT ILE 115 CB ) 200.00 ( PROT ILE 115 CG2 ) 200.00 ( PROT ILE 115 CG1 ) 200.00 ( PROT ILE 115 CD ) 200.00 ( PROT ILE 115 C ) 250.00 ( PROT ILE 115 O ) 250.00 ( PROT MET 116 N ) 250.00 ( PROT MET 116 H ) 200.00 ( PROT MET 116 CA ) 250.00 ( PROT MET 116 CB ) 200.00 ( PROT MET 116 CG ) 200.00 ( PROT MET 116 SD ) 200.00 ( PROT MET 116 CE ) 200.00 ( PROT MET 116 C ) 250.00 ( PROT MET 116 O ) 250.00 ( PROT PHE 117 N ) 250.00 ( PROT PHE 117 H ) 200.00 ( PROT PHE 117 CA ) 250.00 ( PROT PHE 117 CB ) 200.00 ( PROT PHE 117 CG ) 200.00 ( PROT PHE 117 CD1 ) 200.00 ( PROT PHE 117 CD2 ) 200.00 ( PROT PHE 117 CE1 ) 200.00 ( PROT PHE 117 CE2 ) 200.00 ( PROT PHE 117 CZ ) 200.00 ( PROT PHE 117 C ) 250.00 ( PROT PHE 117 O ) 250.00 ( PROT GLY 118 N ) 250.00 ( PROT GLY 118 H ) 200.00 ( PROT GLY 118 CA ) 250.00 ( PROT GLY 118 C ) 250.00 ( PROT GLY 118 O ) 250.00 ( PROT PRO 119 N ) 250.00 ( PROT PRO 119 CD ) 200.00 ( PROT PRO 119 CA ) 250.00 ( PROT PRO 119 CB ) 200.00 ( PROT PRO 119 CG ) 200.00 ( PROT PRO 119 C ) 250.00 ( PROT PRO 119 O ) 250.00 ( PROT ASP 120 N ) 250.00 ( PROT ASP 120 H ) 200.00 ( PROT ASP 120 CA ) 250.00 ( PROT ASP 120 CB ) 200.00 ( PROT ASP 120 CG ) 200.00 ( PROT ASP 120 OD1 ) 200.00 ( PROT ASP 120 OD2 ) 200.00 ( PROT ASP 120 C ) 250.00 ( PROT ASP 120 O ) 250.00 ( PROT ILE 121 N ) 250.00 ( PROT ILE 121 H ) 200.00 ( PROT ILE 121 CA ) 250.00 ( PROT ILE 121 CB ) 200.00 ( PROT ILE 121 CG2 ) 200.00 ( PROT ILE 121 CG1 ) 200.00 ( PROT ILE 121 CD ) 200.00 ( PROT ILE 121 C ) 250.00 ( PROT ILE 121 O ) 250.00 ( PROT CYS 122 N ) 250.00 ( PROT CYS 122 H ) 200.00 ( PROT CYS 122 CA ) 250.00 ( PROT CYS 122 CB ) 200.00 ( PROT CYS 122 SG ) 200.00 ( PROT CYS 122 C ) 250.00 ( PROT CYS 122 O ) 250.00 ( PROT GLY 123 N ) 250.00 ( PROT GLY 123 H ) 200.00 ( PROT GLY 123 CA ) 250.00 ( PROT GLY 123 C ) 250.00 ( PROT GLY 123 O ) 250.00 ( PROT PRO 124 N ) 250.00 ( PROT PRO 124 CD ) 200.00 ( PROT PRO 124 CA ) 250.00 ( PROT PRO 124 CB ) 200.00 ( PROT PRO 124 CG ) 200.00 ( PROT PRO 124 C ) 250.00 ( PROT PRO 124 O ) 250.00 ( PROT GLY 125 N ) 250.00 ( PROT GLY 125 H ) 200.00 ( PROT GLY 125 CA ) 250.00 ( PROT GLY 125 C ) 250.00 ( PROT GLY 125 O ) 250.00 ( PROT THR 126 N ) 250.00 ( PROT THR 126 H ) 200.00 ( PROT THR 126 CA ) 250.00 ( PROT THR 126 CB ) 200.00 ( PROT THR 126 OG1 ) 200.00 ( PROT THR 126 HG1 ) 200.00 ( PROT THR 126 CG2 ) 200.00 ( PROT THR 126 C ) 250.00 ( PROT THR 126 O ) 250.00 ( PROT LYS 127 N ) 250.00 ( PROT LYS 127 H ) 200.00 ( PROT LYS 127 CA ) 250.00 ( PROT LYS 127 CB ) 200.00 ( PROT LYS 127 CG ) 200.00 ( PROT LYS 127 CD ) 200.00 ( PROT LYS 127 CE ) 200.00 ( PROT LYS 127 NZ ) 200.00 ( PROT LYS 127 HZ1 ) 200.00 ( PROT LYS 127 HZ2 ) 200.00 ( PROT LYS 127 HZ3 ) 200.00 ( PROT LYS 127 C ) 250.00 ( PROT LYS 127 O ) 250.00 ( PROT LYS 128 N ) 250.00 ( PROT LYS 128 H ) 200.00 ( PROT LYS 128 CA ) 250.00 ( PROT LYS 128 CB ) 200.00 ( PROT LYS 128 CG ) 200.00 ( PROT LYS 128 CD ) 200.00 ( PROT LYS 128 CE ) 200.00 ( PROT LYS 128 NZ ) 200.00 ( PROT LYS 128 HZ1 ) 200.00 ( PROT LYS 128 HZ2 ) 200.00 ( PROT LYS 128 HZ3 ) 200.00 ( PROT LYS 128 C ) 250.00 ( PROT LYS 128 O ) 250.00 ( PROT VAL 129 N ) 250.00 ( PROT VAL 129 H ) 200.00 ( PROT VAL 129 CA ) 250.00 ( PROT VAL 129 CB ) 200.00 ( PROT VAL 129 CG1 ) 200.00 ( PROT VAL 129 CG2 ) 200.00 ( PROT VAL 129 C ) 250.00 ( PROT VAL 129 O ) 250.00 ( PROT HIS 130 N ) 250.00 ( PROT HIS 130 H ) 200.00 ( PROT HIS 130 CA ) 250.00 ( PROT HIS 130 CB ) 200.00 ( PROT HIS 130 CG ) 200.00 ( PROT HIS 130 ND1 ) 200.00 ( PROT HIS 130 HD1 ) 200.00 ( PROT HIS 130 CD2 ) 200.00 ( PROT HIS 130 NE2 ) 200.00 ( PROT HIS 130 CE1 ) 200.00 ( PROT HIS 130 C ) 250.00 ( PROT HIS 130 O ) 250.00 ( PROT VAL 131 N ) 250.00 ( PROT VAL 131 H ) 200.00 ( PROT VAL 131 CA ) 250.00 ( PROT VAL 131 CB ) 200.00 ( PROT VAL 131 CG1 ) 200.00 ( PROT VAL 131 CG2 ) 200.00 ( PROT VAL 131 C ) 250.00 ( PROT VAL 131 O ) 250.00 ( PROT ILE 132 N ) 250.00 ( PROT ILE 132 H ) 200.00 ( PROT ILE 132 CA ) 250.00 ( PROT ILE 132 CB ) 200.00 ( PROT ILE 132 CG2 ) 200.00 ( PROT ILE 132 CG1 ) 200.00 ( PROT ILE 132 CD ) 200.00 ( PROT ILE 132 C ) 250.00 ( PROT ILE 132 O ) 250.00 ( PROT PHE 133 N ) 250.00 ( PROT PHE 133 H ) 200.00 ( PROT PHE 133 CA ) 250.00 ( PROT PHE 133 CB ) 200.00 ( PROT PHE 133 CG ) 200.00 ( PROT PHE 133 CD1 ) 200.00 ( PROT PHE 133 CD2 ) 200.00 ( PROT PHE 133 CE1 ) 200.00 ( PROT PHE 133 CE2 ) 200.00 ( PROT PHE 133 CZ ) 200.00 ( PROT PHE 133 C ) 250.00 ( PROT PHE 133 O ) 250.00 ( PROT ASN 134 N ) 250.00 ( PROT ASN 134 H ) 200.00 ( PROT ASN 134 CA ) 250.00 ( PROT ASN 134 CB ) 200.00 ( PROT ASN 134 CG ) 200.00 ( PROT ASN 134 OD1 ) 200.00 ( PROT ASN 134 ND2 ) 200.00 ( PROT ASN 134 HD21 ) 200.00 ( PROT ASN 134 HD22 ) 200.00 ( PROT ASN 134 C ) 250.00 ( PROT ASN 134 O ) 250.00 ( PROT TYR 135 N ) 250.00 ( PROT TYR 135 H ) 200.00 ( PROT TYR 135 CA ) 250.00 ( PROT TYR 135 CB ) 200.00 ( PROT TYR 135 CG ) 200.00 ( PROT TYR 135 CD1 ) 200.00 ( PROT TYR 135 CE1 ) 200.00 ( PROT TYR 135 CD2 ) 200.00 ( PROT TYR 135 CE2 ) 200.00 ( PROT TYR 135 CZ ) 200.00 ( PROT TYR 135 OH ) 200.00 ( PROT TYR 135 HH ) 200.00 ( PROT TYR 135 C ) 250.00 ( PROT TYR 135 O ) 250.00 ( PROT LYS 136 N ) 250.00 ( PROT LYS 136 H ) 200.00 ( PROT LYS 136 CA ) 250.00 ( PROT LYS 136 CB ) 200.00 ( PROT LYS 136 CG ) 200.00 ( PROT LYS 136 CD ) 200.00 ( PROT LYS 136 CE ) 200.00 ( PROT LYS 136 NZ ) 200.00 ( PROT LYS 136 HZ1 ) 200.00 ( PROT LYS 136 HZ2 ) 200.00 ( PROT LYS 136 HZ3 ) 200.00 ( PROT LYS 136 C ) 250.00 ( PROT LYS 136 O ) 250.00 ( PROT GLY 137 N ) 250.00 ( PROT GLY 137 H ) 200.00 ( PROT GLY 137 CA ) 250.00 ( PROT GLY 137 C ) 250.00 ( PROT GLY 137 O ) 250.00 ( PROT LYS 138 N ) 250.00 ( PROT LYS 138 H ) 200.00 ( PROT LYS 138 CA ) 250.00 ( PROT LYS 138 CB ) 200.00 ( PROT LYS 138 CG ) 200.00 ( PROT LYS 138 CD ) 200.00 ( PROT LYS 138 CE ) 200.00 ( PROT LYS 138 NZ ) 200.00 ( PROT LYS 138 HZ1 ) 200.00 ( PROT LYS 138 HZ2 ) 200.00 ( PROT LYS 138 HZ3 ) 200.00 ( PROT LYS 138 C ) 250.00 ( PROT LYS 138 O ) 250.00 ( PROT ASN 139 N ) 250.00 ( PROT ASN 139 H ) 200.00 ( PROT ASN 139 CA ) 250.00 ( PROT ASN 139 CB ) 200.00 ( PROT ASN 139 CG ) 200.00 ( PROT ASN 139 OD1 ) 200.00 ( PROT ASN 139 ND2 ) 200.00 ( PROT ASN 139 HD21 ) 200.00 ( PROT ASN 139 HD22 ) 200.00 ( PROT ASN 139 C ) 250.00 ( PROT ASN 139 O ) 250.00 ( PROT VAL 140 N ) 250.00 ( PROT VAL 140 H ) 200.00 ( PROT VAL 140 CA ) 250.00 ( PROT VAL 140 CB ) 200.00 ( PROT VAL 140 CG1 ) 200.00 ( PROT VAL 140 CG2 ) 200.00 ( PROT VAL 140 C ) 250.00 ( PROT VAL 140 O ) 250.00 ( PROT LEU 141 N ) 250.00 ( PROT LEU 141 H ) 200.00 ( PROT LEU 141 CA ) 250.00 ( PROT LEU 141 CB ) 200.00 ( PROT LEU 141 CG ) 200.00 ( PROT LEU 141 CD1 ) 200.00 ( PROT LEU 141 CD2 ) 200.00 ( PROT LEU 141 C ) 250.00 ( PROT LEU 141 O ) 250.00 ( PROT ILE 142 N ) 250.00 ( PROT ILE 142 H ) 200.00 ( PROT ILE 142 CA ) 250.00 ( PROT ILE 142 CB ) 200.00 ( PROT ILE 142 CG2 ) 200.00 ( PROT ILE 142 CG1 ) 200.00 ( PROT ILE 142 CD ) 200.00 ( PROT ILE 142 C ) 250.00 ( PROT ILE 142 O ) 250.00 ( PROT ASN 143 N ) 250.00 ( PROT ASN 143 H ) 200.00 ( PROT ASN 143 CA ) 250.00 ( PROT ASN 143 CB ) 200.00 ( PROT ASN 143 CG ) 200.00 ( PROT ASN 143 OD1 ) 200.00 ( PROT ASN 143 ND2 ) 200.00 ( PROT ASN 143 HD21 ) 200.00 ( PROT ASN 143 HD22 ) 200.00 ( PROT ASN 143 C ) 250.00 ( PROT ASN 143 O ) 250.00 ( PROT LYS 144 N ) 250.00 ( PROT LYS 144 H ) 200.00 ( PROT LYS 144 CA ) 250.00 ( PROT LYS 144 CB ) 200.00 ( PROT LYS 144 CG ) 200.00 ( PROT LYS 144 CD ) 200.00 ( PROT LYS 144 CE ) 200.00 ( PROT LYS 144 NZ ) 200.00 ( PROT LYS 144 HZ1 ) 200.00 ( PROT LYS 144 HZ2 ) 200.00 ( PROT LYS 144 HZ3 ) 200.00 ( PROT LYS 144 C ) 250.00 ( PROT LYS 144 O ) 250.00 ( PROT ASP 145 N ) 250.00 ( PROT ASP 145 H ) 200.00 ( PROT ASP 145 CA ) 250.00 ( PROT ASP 145 CB ) 200.00 ( PROT ASP 145 CG ) 200.00 ( PROT ASP 145 OD1 ) 200.00 ( PROT ASP 145 OD2 ) 200.00 ( PROT ASP 145 C ) 250.00 ( PROT ASP 145 O ) 250.00 ( PROT ILE 146 N ) 250.00 ( PROT ILE 146 H ) 200.00 ( PROT ILE 146 CA ) 250.00 ( PROT ILE 146 CB ) 200.00 ( PROT ILE 146 CG2 ) 200.00 ( PROT ILE 146 CG1 ) 200.00 ( PROT ILE 146 CD ) 200.00 ( PROT ILE 146 C ) 250.00 ( PROT ILE 146 O ) 250.00 ( PROT ARG 147 N ) 250.00 ( PROT ARG 147 H ) 200.00 ( PROT ARG 147 CA ) 250.00 ( PROT ARG 147 CB ) 200.00 ( PROT ARG 147 CG ) 200.00 ( PROT ARG 147 CD ) 200.00 ( PROT ARG 147 NE ) 200.00 ( PROT ARG 147 HE ) 200.00 ( PROT ARG 147 CZ ) 200.00 ( PROT ARG 147 NH1 ) 200.00 ( PROT ARG 147 HH11 ) 200.00 ( PROT ARG 147 HH12 ) 200.00 ( PROT ARG 147 NH2 ) 200.00 ( PROT ARG 147 HH21 ) 200.00 ( PROT ARG 147 HH22 ) 200.00 ( PROT ARG 147 C ) 250.00 ( PROT ARG 147 O ) 250.00 ( PROT CYS 148 N ) 250.00 ( PROT CYS 148 H ) 200.00 ( PROT CYS 148 CA ) 250.00 ( PROT CYS 148 CB ) 200.00 ( PROT CYS 148 SG ) 200.00 ( PROT CYS 148 C ) 250.00 ( PROT CYS 148 O ) 250.00 ( PROT LYS 149 N ) 250.00 ( PROT LYS 149 H ) 200.00 ( PROT LYS 149 CA ) 250.00 ( PROT LYS 149 CB ) 200.00 ( PROT LYS 149 CG ) 200.00 ( PROT LYS 149 CD ) 200.00 ( PROT LYS 149 CE ) 200.00 ( PROT LYS 149 NZ ) 200.00 ( PROT LYS 149 HZ1 ) 200.00 ( PROT LYS 149 HZ2 ) 200.00 ( PROT LYS 149 HZ3 ) 200.00 ( PROT LYS 149 C ) 250.00 ( PROT LYS 149 O ) 250.00 ( PROT ASP 150 N ) 250.00 ( PROT ASP 150 H ) 200.00 ( PROT ASP 150 CA ) 250.00 ( PROT ASP 150 CB ) 200.00 ( PROT ASP 150 CG ) 200.00 ( PROT ASP 150 OD1 ) 200.00 ( PROT ASP 150 OD2 ) 200.00 ( PROT ASP 150 C ) 250.00 ( PROT ASP 150 O ) 250.00 ( PROT ASP 151 N ) 250.00 ( PROT ASP 151 H ) 200.00 ( PROT ASP 151 CA ) 250.00 ( PROT ASP 151 CB ) 200.00 ( PROT ASP 151 CG ) 200.00 ( PROT ASP 151 OD1 ) 200.00 ( PROT ASP 151 OD2 ) 200.00 ( PROT ASP 151 C ) 250.00 ( PROT ASP 151 O ) 250.00 ( PROT GLU 152 N ) 250.00 ( PROT GLU 152 H ) 200.00 ( PROT GLU 152 CA ) 250.00 ( PROT GLU 152 CB ) 200.00 ( PROT GLU 152 CG ) 200.00 ( PROT GLU 152 CD ) 200.00 ( PROT GLU 152 OE1 ) 200.00 ( PROT GLU 152 OE2 ) 200.00 ( PROT GLU 152 C ) 250.00 ( PROT GLU 152 O ) 250.00 ( PROT PHE 153 N ) 250.00 ( PROT PHE 153 H ) 200.00 ( PROT PHE 153 CA ) 250.00 ( PROT PHE 153 CB ) 200.00 ( PROT PHE 153 CG ) 200.00 ( PROT PHE 153 CD1 ) 200.00 ( PROT PHE 153 CD2 ) 200.00 ( PROT PHE 153 CE1 ) 200.00 ( PROT PHE 153 CE2 ) 200.00 ( PROT PHE 153 CZ ) 200.00 ( PROT PHE 153 C ) 250.00 ( PROT PHE 153 O ) 250.00 ( PROT THR 154 N ) 250.00 ( PROT THR 154 H ) 200.00 ( PROT THR 154 CA ) 250.00 ( PROT THR 154 CB ) 200.00 ( PROT THR 154 OG1 ) 200.00 ( PROT THR 154 HG1 ) 200.00 ( PROT THR 154 CG2 ) 200.00 ( PROT THR 154 C ) 250.00 ( PROT THR 154 O ) 250.00 ( PROT HIS 155 N ) 250.00 ( PROT HIS 155 H ) 200.00 ( PROT HIS 155 CA ) 250.00 ( PROT HIS 155 CB ) 200.00 ( PROT HIS 155 CG ) 200.00 ( PROT HIS 155 ND1 ) 200.00 ( PROT HIS 155 HD1 ) 200.00 ( PROT HIS 155 CD2 ) 200.00 ( PROT HIS 155 NE2 ) 200.00 ( PROT HIS 155 CE1 ) 200.00 ( PROT HIS 155 C ) 250.00 ( PROT HIS 155 O ) 250.00 ( PROT LEU 156 N ) 250.00 ( PROT LEU 156 H ) 200.00 ( PROT LEU 156 CA ) 250.00 ( PROT LEU 156 CB ) 200.00 ( PROT LEU 156 CG ) 200.00 ( PROT LEU 156 CD1 ) 200.00 ( PROT LEU 156 CD2 ) 200.00 ( PROT LEU 156 C ) 250.00 ( PROT LEU 156 O ) 250.00 ( PROT TYR 157 N ) 250.00 ( PROT TYR 157 H ) 200.00 ( PROT TYR 157 CA ) 250.00 ( PROT TYR 157 CB ) 200.00 ( PROT TYR 157 CG ) 200.00 ( PROT TYR 157 CD1 ) 200.00 ( PROT TYR 157 CE1 ) 200.00 ( PROT TYR 157 CD2 ) 200.00 ( PROT TYR 157 CE2 ) 200.00 ( PROT TYR 157 CZ ) 200.00 ( PROT TYR 157 OH ) 200.00 ( PROT TYR 157 HH ) 200.00 ( PROT TYR 157 C ) 250.00 ( PROT TYR 157 O ) 250.00 ( PROT THR 158 N ) 250.00 ( PROT THR 158 H ) 200.00 ( PROT THR 158 CA ) 250.00 ( PROT THR 158 CB ) 200.00 ( PROT THR 158 OG1 ) 200.00 ( PROT THR 158 HG1 ) 200.00 ( PROT THR 158 CG2 ) 200.00 ( PROT THR 158 C ) 250.00 ( PROT THR 158 O ) 250.00 ( PROT LEU 159 N ) 250.00 ( PROT LEU 159 H ) 200.00 ( PROT LEU 159 CA ) 250.00 ( PROT LEU 159 CB ) 200.00 ( PROT LEU 159 CG ) 200.00 ( PROT LEU 159 CD1 ) 200.00 ( PROT LEU 159 CD2 ) 200.00 ( PROT LEU 159 C ) 250.00 ( PROT LEU 159 O ) 250.00 ( PROT ILE 160 N ) 250.00 ( PROT ILE 160 H ) 200.00 ( PROT ILE 160 CA ) 250.00 ( PROT ILE 160 CB ) 200.00 ( PROT ILE 160 CG2 ) 200.00 ( PROT ILE 160 CG1 ) 200.00 ( PROT ILE 160 CD ) 200.00 ( PROT ILE 160 C ) 250.00 ( PROT ILE 160 O ) 250.00 ( PROT VAL 161 N ) 250.00 ( PROT VAL 161 H ) 200.00 ( PROT VAL 161 CA ) 250.00 ( PROT VAL 161 CB ) 200.00 ( PROT VAL 161 CG1 ) 200.00 ( PROT VAL 161 CG2 ) 200.00 ( PROT VAL 161 C ) 250.00 ( PROT VAL 161 O ) 250.00 ( PROT ARG 162 N ) 250.00 ( PROT ARG 162 H ) 200.00 ( PROT ARG 162 CA ) 250.00 ( PROT ARG 162 CB ) 200.00 ( PROT ARG 162 CG ) 200.00 ( PROT ARG 162 CD ) 200.00 ( PROT ARG 162 NE ) 200.00 ( PROT ARG 162 HE ) 200.00 ( PROT ARG 162 CZ ) 200.00 ( PROT ARG 162 NH1 ) 200.00 ( PROT ARG 162 HH11 ) 200.00 ( PROT ARG 162 HH12 ) 200.00 ( PROT ARG 162 NH2 ) 200.00 ( PROT ARG 162 HH21 ) 200.00 ( PROT ARG 162 HH22 ) 200.00 ( PROT ARG 162 C ) 250.00 ( PROT ARG 162 O ) 250.00 ( PROT PRO 163 N ) 250.00 ( PROT PRO 163 CD ) 200.00 ( PROT PRO 163 CA ) 250.00 ( PROT PRO 163 CB ) 200.00 ( PROT PRO 163 CG ) 200.00 ( PROT PRO 163 C ) 250.00 ( PROT PRO 163 O ) 250.00 ( PROT ASP 164 N ) 250.00 ( PROT ASP 164 H ) 200.00 ( PROT ASP 164 CA ) 250.00 ( PROT ASP 164 CB ) 200.00 ( PROT ASP 164 CG ) 200.00 ( PROT ASP 164 OD1 ) 200.00 ( PROT ASP 164 OD2 ) 200.00 ( PROT ASP 164 C ) 250.00 ( PROT ASP 164 O ) 250.00 ( PROT ASN 165 N ) 250.00 ( PROT ASN 165 H ) 200.00 ( PROT ASN 165 CA ) 250.00 ( PROT ASN 165 CB ) 200.00 ( PROT ASN 165 CG ) 200.00 ( PROT ASN 165 OD1 ) 200.00 ( PROT ASN 165 ND2 ) 200.00 ( PROT ASN 165 HD21 ) 200.00 ( PROT ASN 165 HD22 ) 200.00 ( PROT ASN 165 C ) 250.00 ( PROT ASN 165 O ) 250.00 ( PROT THR 166 N ) 250.00 ( PROT THR 166 H ) 200.00 ( PROT THR 166 CA ) 250.00 ( PROT THR 166 CB ) 200.00 ( PROT THR 166 OG1 ) 200.00 ( PROT THR 166 HG1 ) 200.00 ( PROT THR 166 CG2 ) 200.00 ( PROT THR 166 C ) 250.00 ( PROT THR 166 O ) 250.00 ( PROT TYR 167 N ) 250.00 ( PROT TYR 167 H ) 200.00 ( PROT TYR 167 CA ) 250.00 ( PROT TYR 167 CB ) 200.00 ( PROT TYR 167 CG ) 200.00 ( PROT TYR 167 CD1 ) 200.00 ( PROT TYR 167 CE1 ) 200.00 ( PROT TYR 167 CD2 ) 200.00 ( PROT TYR 167 CE2 ) 200.00 ( PROT TYR 167 CZ ) 200.00 ( PROT TYR 167 OH ) 200.00 ( PROT TYR 167 HH ) 200.00 ( PROT TYR 167 C ) 250.00 ( PROT TYR 167 O ) 250.00 ( PROT GLU 168 N ) 250.00 ( PROT GLU 168 H ) 200.00 ( PROT GLU 168 CA ) 250.00 ( PROT GLU 168 CB ) 200.00 ( PROT GLU 168 CG ) 200.00 ( PROT GLU 168 CD ) 200.00 ( PROT GLU 168 OE1 ) 200.00 ( PROT GLU 168 OE2 ) 200.00 ( PROT GLU 168 C ) 250.00 ( PROT GLU 168 O ) 250.00 ( PROT VAL 169 N ) 250.00 ( PROT VAL 169 H ) 200.00 ( PROT VAL 169 CA ) 250.00 ( PROT VAL 169 CB ) 200.00 ( PROT VAL 169 CG1 ) 200.00 ( PROT VAL 169 CG2 ) 200.00 ( PROT VAL 169 C ) 250.00 ( PROT VAL 169 O ) 250.00 ( PROT LYS 170 N ) 250.00 ( PROT LYS 170 H ) 200.00 ( PROT LYS 170 CA ) 250.00 ( PROT LYS 170 CB ) 200.00 ( PROT LYS 170 CG ) 200.00 ( PROT LYS 170 CD ) 200.00 ( PROT LYS 170 CE ) 200.00 ( PROT LYS 170 NZ ) 200.00 ( PROT LYS 170 HZ1 ) 200.00 ( PROT LYS 170 HZ2 ) 200.00 ( PROT LYS 170 HZ3 ) 200.00 ( PROT LYS 170 C ) 250.00 ( PROT LYS 170 O ) 250.00 ( PROT ILE 171 N ) 250.00 ( PROT ILE 171 H ) 200.00 ( PROT ILE 171 CA ) 250.00 ( PROT ILE 171 CB ) 200.00 ( PROT ILE 171 CG2 ) 200.00 ( PROT ILE 171 CG1 ) 200.00 ( PROT ILE 171 CD ) 200.00 ( PROT ILE 171 C ) 250.00 ( PROT ILE 171 O ) 250.00 ( PROT ASP 172 N ) 250.00 ( PROT ASP 172 H ) 200.00 ( PROT ASP 172 CA ) 250.00 ( PROT ASP 172 CB ) 200.00 ( PROT ASP 172 CG ) 200.00 ( PROT ASP 172 OD1 ) 200.00 ( PROT ASP 172 OD2 ) 200.00 ( PROT ASP 172 C ) 250.00 ( PROT ASP 172 O ) 250.00 ( PROT ASN 173 N ) 250.00 ( PROT ASN 173 H ) 200.00 ( PROT ASN 173 CA ) 250.00 ( PROT ASN 173 CB ) 200.00 ( PROT ASN 173 CG ) 200.00 ( PROT ASN 173 OD1 ) 200.00 ( PROT ASN 173 ND2 ) 200.00 ( PROT ASN 173 HD21 ) 200.00 ( PROT ASN 173 HD22 ) 200.00 ( PROT ASN 173 C ) 250.00 ( PROT ASN 173 O ) 250.00 ( PROT SER 174 N ) 250.00 ( PROT SER 174 H ) 200.00 ( PROT SER 174 CA ) 250.00 ( PROT SER 174 CB ) 200.00 ( PROT SER 174 OG ) 200.00 ( PROT SER 174 HG ) 200.00 ( PROT SER 174 C ) 250.00 ( PROT SER 174 O ) 250.00 ( PROT GLN 175 N ) 250.00 ( PROT GLN 175 H ) 200.00 ( PROT GLN 175 CA ) 250.00 ( PROT GLN 175 CB ) 200.00 ( PROT GLN 175 CG ) 200.00 ( PROT GLN 175 CD ) 200.00 ( PROT GLN 175 OE1 ) 200.00 ( PROT GLN 175 NE2 ) 200.00 ( PROT GLN 175 HE21 ) 200.00 ( PROT GLN 175 HE22 ) 200.00 ( PROT GLN 175 C ) 250.00 ( PROT GLN 175 O ) 250.00 ( PROT VAL 176 N ) 250.00 ( PROT VAL 176 H ) 200.00 ( PROT VAL 176 CA ) 250.00 ( PROT VAL 176 CB ) 200.00 ( PROT VAL 176 CG1 ) 200.00 ( PROT VAL 176 CG2 ) 200.00 ( PROT VAL 176 C ) 250.00 ( PROT VAL 176 O ) 250.00 ( PROT GLU 177 N ) 250.00 ( PROT GLU 177 H ) 200.00 ( PROT GLU 177 CA ) 250.00 ( PROT GLU 177 CB ) 200.00 ( PROT GLU 177 CG ) 200.00 ( PROT GLU 177 CD ) 200.00 ( PROT GLU 177 OE1 ) 200.00 ( PROT GLU 177 OE2 ) 200.00 ( PROT GLU 177 C ) 250.00 ( PROT GLU 177 O ) 250.00 ( PROT SER 178 N ) 250.00 ( PROT SER 178 H ) 200.00 ( PROT SER 178 CA ) 250.00 ( PROT SER 178 CB ) 200.00 ( PROT SER 178 OG ) 200.00 ( PROT SER 178 HG ) 200.00 ( PROT SER 178 C ) 250.00 ( PROT SER 178 O ) 250.00 ( PROT GLY 179 N ) 250.00 ( PROT GLY 179 H ) 200.00 ( PROT GLY 179 CA ) 250.00 ( PROT GLY 179 C ) 250.00 ( PROT GLY 179 O ) 250.00 ( PROT SER 180 N ) 250.00 ( PROT SER 180 H ) 200.00 ( PROT SER 180 CA ) 250.00 ( PROT SER 180 CB ) 200.00 ( PROT SER 180 OG ) 200.00 ( PROT SER 180 HG ) 200.00 ( PROT SER 180 C ) 250.00 ( PROT SER 180 O ) 250.00 ( PROT LEU 181 N ) 250.00 ( PROT LEU 181 H ) 200.00 ( PROT LEU 181 CA ) 250.00 ( PROT LEU 181 CB ) 200.00 ( PROT LEU 181 CG ) 200.00 ( PROT LEU 181 CD1 ) 200.00 ( PROT LEU 181 CD2 ) 200.00 ( PROT LEU 181 C ) 250.00 ( PROT LEU 181 O ) 250.00 ( PROT GLU 182 N ) 250.00 ( PROT GLU 182 H ) 200.00 ( PROT GLU 182 CA ) 250.00 ( PROT GLU 182 CB ) 200.00 ( PROT GLU 182 CG ) 200.00 ( PROT GLU 182 CD ) 200.00 ( PROT GLU 182 OE1 ) 200.00 ( PROT GLU 182 OE2 ) 200.00 ( PROT GLU 182 C ) 250.00 ( PROT GLU 182 O ) 250.00 ( PROT ASP 183 N ) 250.00 ( PROT ASP 183 H ) 200.00 ( PROT ASP 183 CA ) 250.00 ( PROT ASP 183 CB ) 200.00 ( PROT ASP 183 CG ) 200.00 ( PROT ASP 183 OD1 ) 200.00 ( PROT ASP 183 OD2 ) 200.00 ( PROT ASP 183 C ) 250.00 ( PROT ASP 183 O ) 250.00 ( PROT ASP 184 N ) 250.00 ( PROT ASP 184 H ) 200.00 ( PROT ASP 184 CA ) 250.00 ( PROT ASP 184 CB ) 200.00 ( PROT ASP 184 CG ) 200.00 ( PROT ASP 184 OD1 ) 200.00 ( PROT ASP 184 OD2 ) 200.00 ( PROT ASP 184 C ) 250.00 ( PROT ASP 184 O ) 250.00 ( PROT TRP 185 N ) 250.00 ( PROT TRP 185 H ) 200.00 ( PROT TRP 185 CA ) 250.00 ( PROT TRP 185 CB ) 200.00 ( PROT TRP 185 CG ) 200.00 ( PROT TRP 185 CD2 ) 200.00 ( PROT TRP 185 CE2 ) 200.00 ( PROT TRP 185 CE3 ) 200.00 ( PROT TRP 185 CD1 ) 200.00 ( PROT TRP 185 NE1 ) 200.00 ( PROT TRP 185 HE1 ) 200.00 ( PROT TRP 185 CZ2 ) 200.00 ( PROT TRP 185 CZ3 ) 200.00 ( PROT TRP 185 CH2 ) 200.00 ( PROT TRP 185 C ) 250.00 ( PROT TRP 185 O ) 250.00 ( PROT ASP 186 N ) 250.00 ( PROT ASP 186 H ) 200.00 ( PROT ASP 186 CA ) 250.00 ( PROT ASP 186 CB ) 200.00 ( PROT ASP 186 CG ) 200.00 ( PROT ASP 186 OD1 ) 200.00 ( PROT ASP 186 OD2 ) 200.00 ( PROT ASP 186 C ) 250.00 ( PROT ASP 186 O ) 250.00 ( PROT PHE 187 N ) 250.00 ( PROT PHE 187 H ) 200.00 ( PROT PHE 187 CA ) 250.00 ( PROT PHE 187 CB ) 200.00 ( PROT PHE 187 CG ) 200.00 ( PROT PHE 187 CD1 ) 200.00 ( PROT PHE 187 CD2 ) 200.00 ( PROT PHE 187 CE1 ) 200.00 ( PROT PHE 187 CE2 ) 200.00 ( PROT PHE 187 CZ ) 200.00 ( PROT PHE 187 C ) 250.00 ( PROT PHE 187 O ) 250.00 ( PROT PRO 188 N ) 250.00 ( PROT PRO 188 CD ) 200.00 ( PROT PRO 188 CA ) 250.00 ( PROT PRO 188 CB ) 200.00 ( PROT PRO 188 CG ) 200.00 ( PROT PRO 188 C ) 250.00 ( PROT PRO 188 O ) 250.00 ( PROT SER 189 N ) 250.00 ( PROT SER 189 H ) 200.00 ( PROT SER 189 CA ) 250.00 ( PROT SER 189 CB ) 200.00 ( PROT SER 189 OG ) 200.00 ( PROT SER 189 HG ) 200.00 ( PROT SER 189 C ) 250.00 ( PROT SER 189 O ) 250.00 ( PROT ILE 190 N ) 250.00 ( PROT ILE 190 H ) 200.00 ( PROT ILE 190 CA ) 250.00 ( PROT ILE 190 CB ) 200.00 ( PROT ILE 190 CG2 ) 200.00 ( PROT ILE 190 CG1 ) 200.00 ( PROT ILE 190 CD ) 200.00 ( PROT ILE 190 C ) 250.00 ( PROT ILE 190 O ) 250.00 ( PROT TYR 191 N ) 250.00 ( PROT TYR 191 H ) 200.00 ( PROT TYR 191 CA ) 250.00 ( PROT TYR 191 CB ) 200.00 ( PROT TYR 191 CG ) 200.00 ( PROT TYR 191 CD1 ) 200.00 ( PROT TYR 191 CE1 ) 200.00 ( PROT TYR 191 CD2 ) 200.00 ( PROT TYR 191 CE2 ) 200.00 ( PROT TYR 191 CZ ) 200.00 ( PROT TYR 191 OH ) 200.00 ( PROT TYR 191 HH ) 200.00 ( PROT TYR 191 C ) 250.00 ( PROT TYR 191 O ) 250.00 ( PROT ALA 192 N ) 250.00 ( PROT ALA 192 H ) 200.00 ( PROT ALA 192 CA ) 250.00 ( PROT ALA 192 CB ) 200.00 ( PROT ALA 192 C ) 250.00 ( PROT ALA 192 O ) 250.00 ( PROT TYR 193 N ) 250.00 ( PROT TYR 193 H ) 200.00 ( PROT TYR 193 CA ) 250.00 ( PROT TYR 193 CB ) 200.00 ( PROT TYR 193 CG ) 200.00 ( PROT TYR 193 CD1 ) 200.00 ( PROT TYR 193 CE1 ) 200.00 ( PROT TYR 193 CD2 ) 200.00 ( PROT TYR 193 CE2 ) 200.00 ( PROT TYR 193 CZ ) 200.00 ( PROT TYR 193 OH ) 200.00 ( PROT TYR 193 HH ) 200.00 ( PROT TYR 193 C ) 250.00 ( PROT TYR 193 O ) 250.00 ( PROT ASP 194 N ) 250.00 ( PROT ASP 194 H ) 200.00 ( PROT ASP 194 CA ) 250.00 ( PROT ASP 194 CB ) 200.00 ( PROT ASP 194 CG ) 200.00 ( PROT ASP 194 OD1 ) 200.00 ( PROT ASP 194 OD2 ) 200.00 ( PROT ASP 194 C ) 250.00 ( PROT ASP 194 O ) 250.00 ( PROT ASN 195 N ) 250.00 ( PROT ASN 195 H ) 200.00 ( PROT ASN 195 CA ) 250.00 ( PROT ASN 195 CB ) 200.00 ( PROT ASN 195 CG ) 200.00 ( PROT ASN 195 OD1 ) 200.00 ( PROT ASN 195 ND2 ) 200.00 ( PROT ASN 195 HD21 ) 200.00 ( PROT ASN 195 HD22 ) 200.00 ( PROT ASN 195 C ) 250.00 ( PROT ASN 195 O ) 250.00 ( PROT PHE 196 N ) 250.00 ( PROT PHE 196 H ) 200.00 ( PROT PHE 196 CA ) 250.00 ( PROT PHE 196 CB ) 200.00 ( PROT PHE 196 CG ) 200.00 ( PROT PHE 196 CD1 ) 200.00 ( PROT PHE 196 CD2 ) 200.00 ( PROT PHE 196 CE1 ) 200.00 ( PROT PHE 196 CE2 ) 200.00 ( PROT PHE 196 CZ ) 200.00 ( PROT PHE 196 C ) 250.00 ( PROT PHE 196 O ) 250.00 ( PROT GLY 197 N ) 250.00 ( PROT GLY 197 H ) 200.00 ( PROT GLY 197 CA ) 250.00 ( PROT GLY 197 C ) 250.00 ( PROT GLY 197 O ) 250.00 ( PROT VAL 198 N ) 250.00 ( PROT VAL 198 H ) 200.00 ( PROT VAL 198 CA ) 250.00 ( PROT VAL 198 CB ) 200.00 ( PROT VAL 198 CG1 ) 200.00 ( PROT VAL 198 CG2 ) 200.00 ( PROT VAL 198 C ) 250.00 ( PROT VAL 198 O ) 250.00 ( PROT LEU 199 N ) 250.00 ( PROT LEU 199 H ) 200.00 ( PROT LEU 199 CA ) 250.00 ( PROT LEU 199 CB ) 200.00 ( PROT LEU 199 CG ) 200.00 ( PROT LEU 199 CD1 ) 200.00 ( PROT LEU 199 CD2 ) 200.00 ( PROT LEU 199 C ) 250.00 ( PROT LEU 199 O ) 250.00 ( PROT GLY 200 N ) 250.00 ( PROT GLY 200 H ) 200.00 ( PROT GLY 200 CA ) 250.00 ( PROT GLY 200 C ) 250.00 ( PROT GLY 200 O ) 250.00 ( PROT LEU 201 N ) 250.00 ( PROT LEU 201 H ) 200.00 ( PROT LEU 201 CA ) 250.00 ( PROT LEU 201 CB ) 200.00 ( PROT LEU 201 CG ) 200.00 ( PROT LEU 201 CD1 ) 200.00 ( PROT LEU 201 CD2 ) 200.00 ( PROT LEU 201 C ) 250.00 ( PROT LEU 201 O ) 250.00 ( PROT ASP 202 N ) 250.00 ( PROT ASP 202 H ) 200.00 ( PROT ASP 202 CA ) 250.00 ( PROT ASP 202 CB ) 200.00 ( PROT ASP 202 CG ) 200.00 ( PROT ASP 202 OD1 ) 200.00 ( PROT ASP 202 OD2 ) 200.00 ( PROT ASP 202 C ) 250.00 ( PROT ASP 202 O ) 250.00 ( PROT LEU 203 N ) 250.00 ( PROT LEU 203 H ) 200.00 ( PROT LEU 203 CA ) 250.00 ( PROT LEU 203 CB ) 200.00 ( PROT LEU 203 CG ) 200.00 ( PROT LEU 203 CD1 ) 200.00 ( PROT LEU 203 CD2 ) 200.00 ( PROT LEU 203 C ) 250.00 ( PROT LEU 203 O ) 250.00 ( PROT TRP 204 N ) 250.00 ( PROT TRP 204 H ) 200.00 ( PROT TRP 204 CA ) 250.00 ( PROT TRP 204 CB ) 200.00 ( PROT TRP 204 CG ) 200.00 ( PROT TRP 204 CD2 ) 200.00 ( PROT TRP 204 CE2 ) 200.00 ( PROT TRP 204 CE3 ) 200.00 ( PROT TRP 204 CD1 ) 200.00 ( PROT TRP 204 NE1 ) 200.00 ( PROT TRP 204 HE1 ) 200.00 ( PROT TRP 204 CZ2 ) 200.00 ( PROT TRP 204 CZ3 ) 200.00 ( PROT TRP 204 CH2 ) 200.00 ( PROT TRP 204 C ) 250.00 ( PROT TRP 204 O ) 250.00 ( PROT GLN 205 N ) 250.00 ( PROT GLN 205 H ) 200.00 ( PROT GLN 205 CA ) 250.00 ( PROT GLN 205 CB ) 200.00 ( PROT GLN 205 CG ) 200.00 ( PROT GLN 205 CD ) 200.00 ( PROT GLN 205 OE1 ) 200.00 ( PROT GLN 205 NE2 ) 200.00 ( PROT GLN 205 HE21 ) 200.00 ( PROT GLN 205 HE22 ) 200.00 ( PROT GLN 205 C ) 250.00 ( PROT GLN 205 O ) 250.00 ( PROT VAL 206 N ) 250.00 ( PROT VAL 206 H ) 200.00 ( PROT VAL 206 CA ) 250.00 ( PROT VAL 206 CB ) 200.00 ( PROT VAL 206 CG1 ) 200.00 ( PROT VAL 206 CG2 ) 200.00 ( PROT VAL 206 C ) 250.00 ( PROT VAL 206 O ) 250.00 ( PROT LYS 207 N ) 250.00 ( PROT LYS 207 H ) 200.00 ( PROT LYS 207 CA ) 250.00 ( PROT LYS 207 CB ) 200.00 ( PROT LYS 207 CG ) 200.00 ( PROT LYS 207 CD ) 200.00 ( PROT LYS 207 CE ) 200.00 ( PROT LYS 207 NZ ) 200.00 ( PROT LYS 207 HZ1 ) 200.00 ( PROT LYS 207 HZ2 ) 200.00 ( PROT LYS 207 HZ3 ) 200.00 ( PROT LYS 207 C ) 250.00 ( PROT LYS 207 O ) 250.00 ( PROT SER 208 N ) 250.00 ( PROT SER 208 H ) 200.00 ( PROT SER 208 CA ) 250.00 ( PROT SER 208 CB ) 200.00 ( PROT SER 208 OG ) 200.00 ( PROT SER 208 HG ) 200.00 ( PROT SER 208 C ) 250.00 ( PROT SER 208 O ) 250.00 ( PROT GLY 209 N ) 250.00 ( PROT GLY 209 H ) 200.00 ( PROT GLY 209 CA ) 250.00 ( PROT GLY 209 C ) 250.00 ( PROT GLY 209 O ) 250.00 ( PROT THR 210 N ) 250.00 ( PROT THR 210 H ) 200.00 ( PROT THR 210 CA ) 250.00 ( PROT THR 210 CB ) 200.00 ( PROT THR 210 OG1 ) 200.00 ( PROT THR 210 HG1 ) 200.00 ( PROT THR 210 CG2 ) 200.00 ( PROT THR 210 C ) 250.00 ( PROT THR 210 O ) 250.00 ( PROT ILE 211 N ) 250.00 ( PROT ILE 211 H ) 200.00 ( PROT ILE 211 CA ) 250.00 ( PROT ILE 211 CB ) 200.00 ( PROT ILE 211 CG2 ) 200.00 ( PROT ILE 211 CG1 ) 200.00 ( PROT ILE 211 CD ) 200.00 ( PROT ILE 211 C ) 250.00 ( PROT ILE 211 O ) 250.00 ( PROT PHE 212 N ) 250.00 ( PROT PHE 212 H ) 200.00 ( PROT PHE 212 CA ) 250.00 ( PROT PHE 212 CB ) 200.00 ( PROT PHE 212 CG ) 200.00 ( PROT PHE 212 CD1 ) 200.00 ( PROT PHE 212 CD2 ) 200.00 ( PROT PHE 212 CE1 ) 200.00 ( PROT PHE 212 CE2 ) 200.00 ( PROT PHE 212 CZ ) 200.00 ( PROT PHE 212 C ) 250.00 ( PROT PHE 212 O ) 250.00 ( PROT ASP 213 N ) 250.00 ( PROT ASP 213 H ) 200.00 ( PROT ASP 213 CA ) 250.00 ( PROT ASP 213 CB ) 200.00 ( PROT ASP 213 CG ) 200.00 ( PROT ASP 213 OD1 ) 200.00 ( PROT ASP 213 OD2 ) 200.00 ( PROT ASP 213 C ) 250.00 ( PROT ASP 213 O ) 250.00 ( PROT ASN 214 N ) 250.00 ( PROT ASN 214 H ) 200.00 ( PROT ASN 214 CA ) 250.00 ( PROT ASN 214 CB ) 200.00 ( PROT ASN 214 CG ) 200.00 ( PROT ASN 214 OD1 ) 200.00 ( PROT ASN 214 ND2 ) 200.00 ( PROT ASN 214 HD21 ) 200.00 ( PROT ASN 214 HD22 ) 200.00 ( PROT ASN 214 C ) 250.00 ( PROT ASN 214 O ) 250.00 ( PROT PHE 215 N ) 250.00 ( PROT PHE 215 H ) 200.00 ( PROT PHE 215 CA ) 250.00 ( PROT PHE 215 CB ) 200.00 ( PROT PHE 215 CG ) 200.00 ( PROT PHE 215 CD1 ) 200.00 ( PROT PHE 215 CD2 ) 200.00 ( PROT PHE 215 CE1 ) 200.00 ( PROT PHE 215 CE2 ) 200.00 ( PROT PHE 215 CZ ) 200.00 ( PROT PHE 215 C ) 250.00 ( PROT PHE 215 O ) 250.00 ( PROT LEU 216 N ) 250.00 ( PROT LEU 216 H ) 200.00 ( PROT LEU 216 CA ) 250.00 ( PROT LEU 216 CB ) 200.00 ( PROT LEU 216 CG ) 200.00 ( PROT LEU 216 CD1 ) 200.00 ( PROT LEU 216 CD2 ) 200.00 ( PROT LEU 216 C ) 250.00 ( PROT LEU 216 O ) 250.00 ( PROT ILE 217 N ) 250.00 ( PROT ILE 217 H ) 200.00 ( PROT ILE 217 CA ) 250.00 ( PROT ILE 217 CB ) 200.00 ( PROT ILE 217 CG2 ) 200.00 ( PROT ILE 217 CG1 ) 200.00 ( PROT ILE 217 CD ) 200.00 ( PROT ILE 217 C ) 250.00 ( PROT ILE 217 O ) 250.00 ( PROT THR 218 N ) 250.00 ( PROT THR 218 H ) 200.00 ( PROT THR 218 CA ) 250.00 ( PROT THR 218 CB ) 200.00 ( PROT THR 218 OG1 ) 200.00 ( PROT THR 218 HG1 ) 200.00 ( PROT THR 218 CG2 ) 200.00 ( PROT THR 218 C ) 250.00 ( PROT THR 218 O ) 250.00 ( PROT ASN 219 N ) 250.00 ( PROT ASN 219 H ) 200.00 ( PROT ASN 219 CA ) 250.00 ( PROT ASN 219 CB ) 200.00 ( PROT ASN 219 CG ) 200.00 ( PROT ASN 219 OD1 ) 200.00 ( PROT ASN 219 ND2 ) 200.00 ( PROT ASN 219 HD21 ) 200.00 ( PROT ASN 219 HD22 ) 200.00 ( PROT ASN 219 C ) 250.00 ( PROT ASN 219 O ) 250.00 ( PROT ASP 220 N ) 250.00 ( PROT ASP 220 H ) 200.00 ( PROT ASP 220 CA ) 250.00 ( PROT ASP 220 CB ) 200.00 ( PROT ASP 220 CG ) 200.00 ( PROT ASP 220 OD1 ) 200.00 ( PROT ASP 220 OD2 ) 200.00 ( PROT ASP 220 C ) 250.00 ( PROT ASP 220 O ) 250.00 ( PROT GLU 221 N ) 250.00 ( PROT GLU 221 H ) 200.00 ( PROT GLU 221 CA ) 250.00 ( PROT GLU 221 CB ) 200.00 ( PROT GLU 221 CG ) 200.00 ( PROT GLU 221 CD ) 200.00 ( PROT GLU 221 OE1 ) 200.00 ( PROT GLU 221 OE2 ) 200.00 ( PROT GLU 221 C ) 250.00 ( PROT GLU 221 O ) 250.00 ( PROT ALA 222 N ) 250.00 ( PROT ALA 222 H ) 200.00 ( PROT ALA 222 CA ) 250.00 ( PROT ALA 222 CB ) 200.00 ( PROT ALA 222 C ) 250.00 ( PROT ALA 222 O ) 250.00 ( PROT TYR 223 N ) 250.00 ( PROT TYR 223 H ) 200.00 ( PROT TYR 223 CA ) 250.00 ( PROT TYR 223 CB ) 200.00 ( PROT TYR 223 CG ) 200.00 ( PROT TYR 223 CD1 ) 200.00 ( PROT TYR 223 CE1 ) 200.00 ( PROT TYR 223 CD2 ) 200.00 ( PROT TYR 223 CE2 ) 200.00 ( PROT TYR 223 CZ ) 200.00 ( PROT TYR 223 OH ) 200.00 ( PROT TYR 223 HH ) 200.00 ( PROT TYR 223 C ) 250.00 ( PROT TYR 223 O ) 250.00 ( PROT ALA 224 N ) 250.00 ( PROT ALA 224 H ) 200.00 ( PROT ALA 224 CA ) 250.00 ( PROT ALA 224 CB ) 200.00 ( PROT ALA 224 C ) 250.00 ( PROT ALA 224 O ) 250.00 ( PROT GLU 225 N ) 250.00 ( PROT GLU 225 H ) 200.00 ( PROT GLU 225 CA ) 250.00 ( PROT GLU 225 CB ) 200.00 ( PROT GLU 225 CG ) 200.00 ( PROT GLU 225 CD ) 200.00 ( PROT GLU 225 OE1 ) 200.00 ( PROT GLU 225 OE2 ) 200.00 ( PROT GLU 225 C ) 250.00 ( PROT GLU 225 O ) 250.00 ( PROT GLU 226 N ) 250.00 ( PROT GLU 226 H ) 200.00 ( PROT GLU 226 CA ) 250.00 ( PROT GLU 226 CB ) 200.00 ( PROT GLU 226 CG ) 200.00 ( PROT GLU 226 CD ) 200.00 ( PROT GLU 226 OE1 ) 200.00 ( PROT GLU 226 OE2 ) 200.00 ( PROT GLU 226 C ) 250.00 ( PROT GLU 226 O ) 250.00 ( PROT PHE 227 N ) 250.00 ( PROT PHE 227 H ) 200.00 ( PROT PHE 227 CA ) 250.00 ( PROT PHE 227 CB ) 200.00 ( PROT PHE 227 CG ) 200.00 ( PROT PHE 227 CD1 ) 200.00 ( PROT PHE 227 CD2 ) 200.00 ( PROT PHE 227 CE1 ) 200.00 ( PROT PHE 227 CE2 ) 200.00 ( PROT PHE 227 CZ ) 200.00 ( PROT PHE 227 C ) 250.00 ( PROT PHE 227 O ) 250.00 ( PROT GLY 228 N ) 250.00 ( PROT GLY 228 H ) 200.00 ( PROT GLY 228 CA ) 250.00 ( PROT GLY 228 C ) 250.00 ( PROT GLY 228 O ) 250.00 ( PROT ASN 229 N ) 250.00 ( PROT ASN 229 H ) 200.00 ( PROT ASN 229 CA ) 250.00 ( PROT ASN 229 CB ) 200.00 ( PROT ASN 229 CG ) 200.00 ( PROT ASN 229 OD1 ) 200.00 ( PROT ASN 229 ND2 ) 200.00 ( PROT ASN 229 HD21 ) 200.00 ( PROT ASN 229 HD22 ) 200.00 ( PROT ASN 229 C ) 250.00 ( PROT ASN 229 O ) 250.00 ( PROT GLU 230 N ) 250.00 ( PROT GLU 230 H ) 200.00 ( PROT GLU 230 CA ) 250.00 ( PROT GLU 230 CB ) 200.00 ( PROT GLU 230 CG ) 200.00 ( PROT GLU 230 CD ) 200.00 ( PROT GLU 230 OE1 ) 200.00 ( PROT GLU 230 OE2 ) 200.00 ( PROT GLU 230 C ) 250.00 ( PROT GLU 230 O ) 250.00 ( PROT THR 231 N ) 250.00 ( PROT THR 231 H ) 200.00 ( PROT THR 231 CA ) 250.00 ( PROT THR 231 CB ) 200.00 ( PROT THR 231 OG1 ) 200.00 ( PROT THR 231 HG1 ) 200.00 ( PROT THR 231 CG2 ) 200.00 ( PROT THR 231 C ) 250.00 ( PROT THR 231 O ) 250.00 ( PROT TRP 232 N ) 250.00 ( PROT TRP 232 H ) 200.00 ( PROT TRP 232 CA ) 250.00 ( PROT TRP 232 CB ) 200.00 ( PROT TRP 232 CG ) 200.00 ( PROT TRP 232 CD2 ) 200.00 ( PROT TRP 232 CE2 ) 200.00 ( PROT TRP 232 CE3 ) 200.00 ( PROT TRP 232 CD1 ) 200.00 ( PROT TRP 232 NE1 ) 200.00 ( PROT TRP 232 HE1 ) 200.00 ( PROT TRP 232 CZ2 ) 200.00 ( PROT TRP 232 CZ3 ) 200.00 ( PROT TRP 232 CH2 ) 200.00 ( PROT TRP 232 C ) 250.00 ( PROT TRP 232 O ) 250.00 ( PROT GLY 233 N ) 250.00 ( PROT GLY 233 H ) 200.00 ( PROT GLY 233 CA ) 250.00 ( PROT GLY 233 C ) 250.00 ( PROT GLY 233 O ) 250.00 ( PROT VAL 234 N ) 250.00 ( PROT VAL 234 H ) 200.00 ( PROT VAL 234 CA ) 250.00 ( PROT VAL 234 CB ) 200.00 ( PROT VAL 234 CG1 ) 200.00 ( PROT VAL 234 CG2 ) 200.00 ( PROT VAL 234 C ) 250.00 ( PROT VAL 234 O ) 250.00 ( PROT THR 235 N ) 250.00 ( PROT THR 235 H ) 200.00 ( PROT THR 235 CA ) 250.00 ( PROT THR 235 CB ) 200.00 ( PROT THR 235 OG1 ) 200.00 ( PROT THR 235 HG1 ) 200.00 ( PROT THR 235 CG2 ) 200.00 ( PROT THR 235 C ) 250.00 ( PROT THR 235 O ) 250.00 ( PROT LYS 236 N ) 250.00 ( PROT LYS 236 H ) 200.00 ( PROT LYS 236 CA ) 250.00 ( PROT LYS 236 CB ) 200.00 ( PROT LYS 236 CG ) 200.00 ( PROT LYS 236 CD ) 200.00 ( PROT LYS 236 CE ) 200.00 ( PROT LYS 236 NZ ) 200.00 ( PROT LYS 236 HZ1 ) 200.00 ( PROT LYS 236 HZ2 ) 200.00 ( PROT LYS 236 HZ3 ) 200.00 ( PROT LYS 236 C ) 250.00 ( PROT LYS 236 O ) 250.00 ( PROT ALA 237 N ) 250.00 ( PROT ALA 237 H ) 200.00 ( PROT ALA 237 CA ) 250.00 ( PROT ALA 237 CB ) 200.00 ( PROT ALA 237 C ) 250.00 ( PROT ALA 237 O ) 250.00 ( PROT ALA 238 N ) 250.00 ( PROT ALA 238 H ) 200.00 ( PROT ALA 238 CA ) 250.00 ( PROT ALA 238 CB ) 200.00 ( PROT ALA 238 C ) 250.00 ( PROT ALA 238 O ) 250.00 ( PROT GLU 239 N ) 250.00 ( PROT GLU 239 H ) 200.00 ( PROT GLU 239 CA ) 250.00 ( PROT GLU 239 CB ) 200.00 ( PROT GLU 239 CG ) 200.00 ( PROT GLU 239 CD ) 200.00 ( PROT GLU 239 OE1 ) 200.00 ( PROT GLU 239 OE2 ) 200.00 ( PROT GLU 239 C ) 250.00 ( PROT GLU 239 O ) 250.00 ( PROT LYS 240 N ) 250.00 ( PROT LYS 240 H ) 200.00 ( PROT LYS 240 CA ) 250.00 ( PROT LYS 240 CB ) 200.00 ( PROT LYS 240 CG ) 200.00 ( PROT LYS 240 CD ) 200.00 ( PROT LYS 240 CE ) 200.00 ( PROT LYS 240 NZ ) 200.00 ( PROT LYS 240 HZ1 ) 200.00 ( PROT LYS 240 HZ2 ) 200.00 ( PROT LYS 240 HZ3 ) 200.00 ( PROT LYS 240 C ) 250.00 ( PROT LYS 240 O ) 250.00 ( PROT GLN 241 N ) 250.00 ( PROT GLN 241 H ) 200.00 ( PROT GLN 241 CA ) 250.00 ( PROT GLN 241 CB ) 200.00 ( PROT GLN 241 CG ) 200.00 ( PROT GLN 241 CD ) 200.00 ( PROT GLN 241 OE1 ) 200.00 ( PROT GLN 241 NE2 ) 200.00 ( PROT GLN 241 HE21 ) 200.00 ( PROT GLN 241 HE22 ) 200.00 ( PROT GLN 241 C ) 250.00 ( PROT GLN 241 O ) 250.00 ( PROT MET 242 N ) 250.00 ( PROT MET 242 H ) 200.00 ( PROT MET 242 CA ) 250.00 ( PROT MET 242 CB ) 200.00 ( PROT MET 242 CG ) 200.00 ( PROT MET 242 SD ) 200.00 ( PROT MET 242 CE ) 200.00 ( PROT MET 242 C ) 250.00 ( PROT MET 242 O ) 250.00 ( PROT LYS 243 N ) 250.00 ( PROT LYS 243 H ) 200.00 ( PROT LYS 243 CA ) 250.00 ( PROT LYS 243 CB ) 200.00 ( PROT LYS 243 CG ) 200.00 ( PROT LYS 243 CD ) 200.00 ( PROT LYS 243 CE ) 200.00 ( PROT LYS 243 NZ ) 200.00 ( PROT LYS 243 HZ1 ) 200.00 ( PROT LYS 243 HZ2 ) 200.00 ( PROT LYS 243 HZ3 ) 200.00 ( PROT LYS 243 C ) 250.00 ( PROT LYS 243 O ) 250.00 ( PROT ASP 244 N ) 250.00 ( PROT ASP 244 H ) 200.00 ( PROT ASP 244 CA ) 250.00 ( PROT ASP 244 CB ) 200.00 ( PROT ASP 244 CG ) 200.00 ( PROT ASP 244 OD1 ) 200.00 ( PROT ASP 244 OD2 ) 200.00 ( PROT ASP 244 C ) 250.00 ( PROT ASP 244 O ) 250.00 ( PROT LYS 245 N ) 250.00 ( PROT LYS 245 H ) 200.00 ( PROT LYS 245 CA ) 250.00 ( PROT LYS 245 CB ) 200.00 ( PROT LYS 245 CG ) 200.00 ( PROT LYS 245 CD ) 200.00 ( PROT LYS 245 CE ) 200.00 ( PROT LYS 245 NZ ) 200.00 ( PROT LYS 245 HZ1 ) 200.00 ( PROT LYS 245 HZ2 ) 200.00 ( PROT LYS 245 HZ3 ) 200.00 ( PROT LYS 245 C ) 250.00 ( PROT LYS 245 O ) 250.00 ( PROT GLN 246 N ) 250.00 ( PROT GLN 246 H ) 200.00 ( PROT GLN 246 CA ) 250.00 ( PROT GLN 246 CB ) 200.00 ( PROT GLN 246 CG ) 200.00 ( PROT GLN 246 CD ) 200.00 ( PROT GLN 246 OE1 ) 200.00 ( PROT GLN 246 NE2 ) 200.00 ( PROT GLN 246 HE21 ) 200.00 ( PROT GLN 246 HE22 ) 200.00 ( PROT GLN 246 C ) 250.00 ( PROT GLN 246 O ) 250.00 ( PROT ASP 247 N ) 250.00 ( PROT ASP 247 H ) 200.00 ( PROT ASP 247 CA ) 250.00 ( PROT ASP 247 CB ) 200.00 ( PROT ASP 247 CG ) 200.00 ( PROT ASP 247 OD1 ) 200.00 ( PROT ASP 247 OD2 ) 200.00 ( PROT ASP 247 C ) 250.00 ( PROT ASP 247 O ) 250.00 ( PROT GLU 248 N ) 250.00 ( PROT GLU 248 H ) 200.00 ( PROT GLU 248 CA ) 250.00 ( PROT GLU 248 CB ) 200.00 ( PROT GLU 248 CG ) 200.00 ( PROT GLU 248 CD ) 200.00 ( PROT GLU 248 OE1 ) 200.00 ( PROT GLU 248 OE2 ) 200.00 ( PROT GLU 248 C ) 250.00 ( PROT GLU 248 O ) 250.00 ( PROT GLU 249 N ) 250.00 ( PROT GLU 249 H ) 200.00 ( PROT GLU 249 CA ) 250.00 ( PROT GLU 249 CB ) 200.00 ( PROT GLU 249 CG ) 200.00 ( PROT GLU 249 CD ) 200.00 ( PROT GLU 249 OE1 ) 200.00 ( PROT GLU 249 OE2 ) 200.00 ( PROT GLU 249 C ) 250.00 ( PROT GLU 249 OT1 ) 200.00 ( PROT GLU 249 OT2 ) 200.00 CHARMM> CHARMM> !stop ! OK CHARMM> CHARMM> !do @2 steps of steepest descent with constraints CHARMM> label mini CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505839 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505839 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 57458.12045 0.00000 175.98036 0.02000 MINI INTERN> 59427.78591 401.42850 0.00000 287.63979 103.18223 MINI EXTERN> -1991.92211 -769.99387 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 18968.30624 38489.81422 24.03135 0.02074 MINI INTERN> 13649.05576 1121.61282 0.00000 292.46920 73.15154 MINI EXTERN> -2042.43511 -851.35663 0.00000 0.00000 0.00000 MINI CONSTR> 6725.80866 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505943 ATOM PAIRS WERE FOUND FOR ATOM LIST 37116 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 18763.59959 204.70665 30.30899 0.00896 MINI INTERN> 9936.21595 1201.64853 0.00000 289.76452 82.80456 MINI EXTERN> -2048.44942 -874.34739 0.00000 0.00000 0.00000 MINI CONSTR> 10175.96285 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 18044.05775 719.54184 4.61835 0.00161 MINI INTERN> 10078.11647 1123.10924 0.00000 290.38063 70.75343 MINI EXTERN> -2055.34050 -876.01748 0.00000 0.00000 0.00000 MINI CONSTR> 9413.05596 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505925 ATOM PAIRS WERE FOUND FOR ATOM LIST 37110 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 18029.10792 14.94983 1.90804 0.00070 MINI INTERN> 10280.04581 1100.67635 0.00000 290.75913 68.67977 MINI EXTERN> -2056.64664 -876.23168 0.00000 0.00000 0.00000 MINI CONSTR> 9221.82517 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 18026.62741 2.48052 0.88729 0.00030 MINI INTERN> 10172.33920 1109.61539 0.00000 290.68364 69.05179 MINI EXTERN> -2056.32609 -876.34505 0.00000 0.00000 0.00000 MINI CONSTR> 9317.60853 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37111 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 18026.02378 0.60362 0.32574 0.00013 MINI INTERN> 10213.20159 1105.43730 0.00000 290.72096 68.53880 MINI EXTERN> -2056.50891 -876.33537 0.00000 0.00000 0.00000 MINI CONSTR> 9280.96940 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 18025.90892 0.11487 0.06529 0.00006 MINI INTERN> 10199.56708 1106.34279 0.00000 290.71746 68.33720 MINI EXTERN> -2056.46734 -876.34740 0.00000 0.00000 0.00000 MINI CONSTR> 9293.75912 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37112 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 18025.90541 0.00351 0.05977 0.00002 MINI INTERN> 10198.92975 1106.35171 0.00000 290.70866 68.46724 MINI EXTERN> -2056.48404 -876.34088 0.00000 0.00000 0.00000 MINI CONSTR> 9294.27298 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 43 18025.90151 0.00390 0.00904 0.00001 STPD INTERN> 10198.27123 1106.37006 0.00000 290.70975 68.35667 STPD EXTERN> -2056.47170 -876.34446 0.00000 0.00000 0.00000 STPD CONSTR> 9295.00996 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505927 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37111 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 18025.90151 0.00390 0.00904 0.00000 MINI INTERN> 10198.27123 1106.37006 0.00000 290.70975 68.35667 MINI EXTERN> -2056.47170 -876.34446 0.00000 0.00000 0.00000 MINI CONSTR> 9295.00996 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 1 18025.90137 0.00014 0.00745 0.02000 CONJ INTERN> 10198.33038 1106.36298 0.00000 290.70965 68.36994 CONJ EXTERN> -2056.47395 -876.34395 0.00000 0.00000 0.00000 CONJ CONSTR> 9294.94631 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "600" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 130.00 ( PROT GLY 1 HT2 ) 130.00 ( PROT GLY 1 N ) 162.50 ( PROT GLY 1 HT3 ) 130.00 ( PROT GLY 1 CA ) 162.50 ( PROT GLY 1 C ) 162.50 ( PROT GLY 1 O ) 162.50 ( PROT SER 2 N ) 162.50 ( PROT SER 2 H ) 130.00 ( PROT SER 2 CA ) 162.50 ( PROT SER 2 CB ) 130.00 ( PROT SER 2 OG ) 130.00 ( PROT SER 2 HG ) 130.00 ( PROT SER 2 C ) 162.50 ( PROT SER 2 O ) 162.50 ( PROT GLU 3 N ) 162.50 ( PROT GLU 3 H ) 130.00 ( PROT GLU 3 CA ) 162.50 ( PROT GLU 3 CB ) 130.00 ( PROT GLU 3 CG ) 130.00 ( PROT GLU 3 CD ) 130.00 ( PROT GLU 3 OE1 ) 130.00 ( PROT GLU 3 OE2 ) 130.00 ( PROT GLU 3 C ) 162.50 ( PROT GLU 3 O ) 162.50 ( PROT PRO 4 N ) 162.50 ( PROT PRO 4 CD ) 130.00 ( PROT PRO 4 CA ) 162.50 ( PROT PRO 4 CB ) 130.00 ( PROT PRO 4 CG ) 130.00 ( PROT PRO 4 C ) 162.50 ( PROT PRO 4 O ) 162.50 ( PROT ALA 5 N ) 162.50 ( PROT ALA 5 H ) 130.00 ( PROT ALA 5 CA ) 162.50 ( PROT ALA 5 CB ) 130.00 ( PROT ALA 5 C ) 162.50 ( PROT ALA 5 O ) 162.50 ( PROT VAL 6 N ) 162.50 ( PROT VAL 6 H ) 130.00 ( PROT VAL 6 CA ) 162.50 ( PROT VAL 6 CB ) 130.00 ( PROT VAL 6 CG1 ) 130.00 ( PROT VAL 6 CG2 ) 130.00 ( PROT VAL 6 C ) 162.50 ( PROT VAL 6 O ) 162.50 ( PROT TYR 7 N ) 162.50 ( PROT TYR 7 H ) 130.00 ( PROT TYR 7 CA ) 162.50 ( PROT TYR 7 CB ) 130.00 ( PROT TYR 7 CG ) 130.00 ( PROT TYR 7 CD1 ) 130.00 ( PROT TYR 7 CE1 ) 130.00 ( PROT TYR 7 CD2 ) 130.00 ( PROT TYR 7 CE2 ) 130.00 ( PROT TYR 7 CZ ) 130.00 ( PROT TYR 7 OH ) 130.00 ( PROT TYR 7 HH ) 130.00 ( PROT TYR 7 C ) 162.50 ( PROT TYR 7 O ) 162.50 ( PROT PHE 8 N ) 162.50 ( PROT PHE 8 H ) 130.00 ( PROT PHE 8 CA ) 162.50 ( PROT PHE 8 CB ) 130.00 ( PROT PHE 8 CG ) 130.00 ( PROT PHE 8 CD1 ) 130.00 ( PROT PHE 8 CD2 ) 130.00 ( PROT PHE 8 CE1 ) 130.00 ( PROT PHE 8 CE2 ) 130.00 ( PROT PHE 8 CZ ) 130.00 ( PROT PHE 8 C ) 162.50 ( PROT PHE 8 O ) 162.50 ( PROT LYS 9 N ) 162.50 ( PROT LYS 9 H ) 130.00 ( PROT LYS 9 CA ) 162.50 ( PROT LYS 9 CB ) 130.00 ( PROT LYS 9 CG ) 130.00 ( PROT LYS 9 CD ) 130.00 ( PROT LYS 9 CE ) 130.00 ( PROT LYS 9 NZ ) 130.00 ( PROT LYS 9 HZ1 ) 130.00 ( PROT LYS 9 HZ2 ) 130.00 ( PROT LYS 9 HZ3 ) 130.00 ( PROT LYS 9 C ) 162.50 ( PROT LYS 9 O ) 162.50 ( PROT GLU 10 N ) 162.50 ( PROT GLU 10 H ) 130.00 ( PROT GLU 10 CA ) 162.50 ( PROT GLU 10 CB ) 130.00 ( PROT GLU 10 CG ) 130.00 ( PROT GLU 10 CD ) 130.00 ( PROT GLU 10 OE1 ) 130.00 ( PROT GLU 10 OE2 ) 130.00 ( PROT GLU 10 C ) 162.50 ( PROT GLU 10 O ) 162.50 ( PROT GLN 11 N ) 162.50 ( PROT GLN 11 H ) 130.00 ( PROT GLN 11 CA ) 162.50 ( PROT GLN 11 CB ) 130.00 ( PROT GLN 11 CG ) 130.00 ( PROT GLN 11 CD ) 130.00 ( PROT GLN 11 OE1 ) 130.00 ( PROT GLN 11 NE2 ) 130.00 ( PROT GLN 11 HE21 ) 130.00 ( PROT GLN 11 HE22 ) 130.00 ( PROT GLN 11 C ) 162.50 ( PROT GLN 11 O ) 162.50 ( PROT PHE 12 N ) 162.50 ( PROT PHE 12 H ) 130.00 ( PROT PHE 12 CA ) 162.50 ( PROT PHE 12 CB ) 130.00 ( PROT PHE 12 CG ) 130.00 ( PROT PHE 12 CD1 ) 130.00 ( PROT PHE 12 CD2 ) 130.00 ( PROT PHE 12 CE1 ) 130.00 ( PROT PHE 12 CE2 ) 130.00 ( PROT PHE 12 CZ ) 130.00 ( PROT PHE 12 C ) 162.50 ( PROT PHE 12 O ) 162.50 ( PROT LEU 13 N ) 162.50 ( PROT LEU 13 H ) 130.00 ( PROT LEU 13 CA ) 162.50 ( PROT LEU 13 CB ) 130.00 ( PROT LEU 13 CG ) 130.00 ( PROT LEU 13 CD1 ) 130.00 ( PROT LEU 13 CD2 ) 130.00 ( PROT LEU 13 C ) 162.50 ( PROT LEU 13 O ) 162.50 ( PROT ASP 14 N ) 162.50 ( PROT ASP 14 H ) 130.00 ( PROT ASP 14 CA ) 162.50 ( PROT ASP 14 CB ) 130.00 ( PROT ASP 14 CG ) 130.00 ( PROT ASP 14 OD1 ) 130.00 ( PROT ASP 14 OD2 ) 130.00 ( PROT ASP 14 C ) 162.50 ( PROT ASP 14 O ) 162.50 ( PROT GLY 15 N ) 162.50 ( PROT GLY 15 H ) 130.00 ( PROT GLY 15 CA ) 162.50 ( PROT GLY 15 C ) 162.50 ( PROT GLY 15 O ) 162.50 ( PROT ASP 16 N ) 162.50 ( PROT ASP 16 H ) 130.00 ( PROT ASP 16 CA ) 162.50 ( PROT ASP 16 CB ) 130.00 ( PROT ASP 16 CG ) 130.00 ( PROT ASP 16 OD1 ) 130.00 ( PROT ASP 16 OD2 ) 130.00 ( PROT ASP 16 C ) 162.50 ( PROT ASP 16 O ) 162.50 ( PROT GLY 17 N ) 162.50 ( PROT GLY 17 H ) 130.00 ( PROT GLY 17 CA ) 162.50 ( PROT GLY 17 C ) 162.50 ( PROT GLY 17 O ) 162.50 ( PROT TRP 18 N ) 162.50 ( PROT TRP 18 H ) 130.00 ( PROT TRP 18 CA ) 162.50 ( PROT TRP 18 CB ) 130.00 ( PROT TRP 18 CG ) 130.00 ( PROT TRP 18 CD2 ) 130.00 ( PROT TRP 18 CE2 ) 130.00 ( PROT TRP 18 CE3 ) 130.00 ( PROT TRP 18 CD1 ) 130.00 ( PROT TRP 18 NE1 ) 130.00 ( PROT TRP 18 HE1 ) 130.00 ( PROT TRP 18 CZ2 ) 130.00 ( PROT TRP 18 CZ3 ) 130.00 ( PROT TRP 18 CH2 ) 130.00 ( PROT TRP 18 C ) 162.50 ( PROT TRP 18 O ) 162.50 ( PROT THR 19 N ) 162.50 ( PROT THR 19 H ) 130.00 ( PROT THR 19 CA ) 162.50 ( PROT THR 19 CB ) 130.00 ( PROT THR 19 OG1 ) 130.00 ( PROT THR 19 HG1 ) 130.00 ( PROT THR 19 CG2 ) 130.00 ( PROT THR 19 C ) 162.50 ( PROT THR 19 O ) 162.50 ( PROT SER 20 N ) 162.50 ( PROT SER 20 H ) 130.00 ( PROT SER 20 CA ) 162.50 ( PROT SER 20 CB ) 130.00 ( PROT SER 20 OG ) 130.00 ( PROT SER 20 HG ) 130.00 ( PROT SER 20 C ) 162.50 ( PROT SER 20 O ) 162.50 ( PROT ARG 21 N ) 162.50 ( PROT ARG 21 H ) 130.00 ( PROT ARG 21 CA ) 162.50 ( PROT ARG 21 CB ) 130.00 ( PROT ARG 21 CG ) 130.00 ( PROT ARG 21 CD ) 130.00 ( PROT ARG 21 NE ) 130.00 ( PROT ARG 21 HE ) 130.00 ( PROT ARG 21 CZ ) 130.00 ( PROT ARG 21 NH1 ) 130.00 ( PROT ARG 21 HH11 ) 130.00 ( PROT ARG 21 HH12 ) 130.00 ( PROT ARG 21 NH2 ) 130.00 ( PROT ARG 21 HH21 ) 130.00 ( PROT ARG 21 HH22 ) 130.00 ( PROT ARG 21 C ) 162.50 ( PROT ARG 21 O ) 162.50 ( PROT TRP 22 N ) 162.50 ( PROT TRP 22 H ) 130.00 ( PROT TRP 22 CA ) 162.50 ( PROT TRP 22 CB ) 130.00 ( PROT TRP 22 CG ) 130.00 ( PROT TRP 22 CD2 ) 130.00 ( PROT TRP 22 CE2 ) 130.00 ( PROT TRP 22 CE3 ) 130.00 ( PROT TRP 22 CD1 ) 130.00 ( PROT TRP 22 NE1 ) 130.00 ( PROT TRP 22 HE1 ) 130.00 ( PROT TRP 22 CZ2 ) 130.00 ( PROT TRP 22 CZ3 ) 130.00 ( PROT TRP 22 CH2 ) 130.00 ( PROT TRP 22 C ) 162.50 ( PROT TRP 22 O ) 162.50 ( PROT ILE 23 N ) 162.50 ( PROT ILE 23 H ) 130.00 ( PROT ILE 23 CA ) 162.50 ( PROT ILE 23 CB ) 130.00 ( PROT ILE 23 CG2 ) 130.00 ( PROT ILE 23 CG1 ) 130.00 ( PROT ILE 23 CD ) 130.00 ( PROT ILE 23 C ) 162.50 ( PROT ILE 23 O ) 162.50 ( PROT GLU 24 N ) 162.50 ( PROT GLU 24 H ) 130.00 ( PROT GLU 24 CA ) 162.50 ( PROT GLU 24 CB ) 130.00 ( PROT GLU 24 CG ) 130.00 ( PROT GLU 24 CD ) 130.00 ( PROT GLU 24 OE1 ) 130.00 ( PROT GLU 24 OE2 ) 130.00 ( PROT GLU 24 C ) 162.50 ( PROT GLU 24 O ) 162.50 ( PROT SER 25 N ) 162.50 ( PROT SER 25 H ) 130.00 ( PROT SER 25 CA ) 162.50 ( PROT SER 25 CB ) 130.00 ( PROT SER 25 OG ) 130.00 ( PROT SER 25 HG ) 130.00 ( PROT SER 25 C ) 162.50 ( PROT SER 25 O ) 162.50 ( PROT LYS 26 N ) 162.50 ( PROT LYS 26 H ) 130.00 ( PROT LYS 26 CA ) 162.50 ( PROT LYS 26 CB ) 130.00 ( PROT LYS 26 CG ) 130.00 ( PROT LYS 26 CD ) 130.00 ( PROT LYS 26 CE ) 130.00 ( PROT LYS 26 NZ ) 130.00 ( PROT LYS 26 HZ1 ) 130.00 ( PROT LYS 26 HZ2 ) 130.00 ( PROT LYS 26 HZ3 ) 130.00 ( PROT LYS 26 C ) 162.50 ( PROT LYS 26 O ) 162.50 ( PROT HIS 27 N ) 162.50 ( PROT HIS 27 H ) 130.00 ( PROT HIS 27 CA ) 162.50 ( PROT HIS 27 CB ) 130.00 ( PROT HIS 27 CG ) 130.00 ( PROT HIS 27 ND1 ) 130.00 ( PROT HIS 27 HD1 ) 130.00 ( PROT HIS 27 CD2 ) 130.00 ( PROT HIS 27 NE2 ) 130.00 ( PROT HIS 27 CE1 ) 130.00 ( PROT HIS 27 C ) 162.50 ( PROT HIS 27 O ) 162.50 ( PROT LYS 28 N ) 162.50 ( PROT LYS 28 H ) 130.00 ( PROT LYS 28 CA ) 162.50 ( PROT LYS 28 CB ) 130.00 ( PROT LYS 28 CG ) 130.00 ( PROT LYS 28 CD ) 130.00 ( PROT LYS 28 CE ) 130.00 ( PROT LYS 28 NZ ) 130.00 ( PROT LYS 28 HZ1 ) 130.00 ( PROT LYS 28 HZ2 ) 130.00 ( PROT LYS 28 HZ3 ) 130.00 ( PROT LYS 28 C ) 162.50 ( PROT LYS 28 O ) 162.50 ( PROT SER 29 N ) 162.50 ( PROT SER 29 H ) 130.00 ( PROT SER 29 CA ) 162.50 ( PROT SER 29 CB ) 130.00 ( PROT SER 29 OG ) 130.00 ( PROT SER 29 HG ) 130.00 ( PROT SER 29 C ) 162.50 ( PROT SER 29 O ) 162.50 ( PROT ASP 30 N ) 162.50 ( PROT ASP 30 H ) 130.00 ( PROT ASP 30 CA ) 162.50 ( PROT ASP 30 CB ) 130.00 ( PROT ASP 30 CG ) 130.00 ( PROT ASP 30 OD1 ) 130.00 ( PROT ASP 30 OD2 ) 130.00 ( PROT ASP 30 C ) 162.50 ( PROT ASP 30 O ) 162.50 ( PROT PHE 31 N ) 162.50 ( PROT PHE 31 H ) 130.00 ( PROT PHE 31 CA ) 162.50 ( PROT PHE 31 CB ) 130.00 ( PROT PHE 31 CG ) 130.00 ( PROT PHE 31 CD1 ) 130.00 ( PROT PHE 31 CD2 ) 130.00 ( PROT PHE 31 CE1 ) 130.00 ( PROT PHE 31 CE2 ) 130.00 ( PROT PHE 31 CZ ) 130.00 ( PROT PHE 31 C ) 162.50 ( PROT PHE 31 O ) 162.50 ( PROT GLY 32 N ) 162.50 ( PROT GLY 32 H ) 130.00 ( PROT GLY 32 CA ) 162.50 ( PROT GLY 32 C ) 162.50 ( PROT GLY 32 O ) 162.50 ( PROT LYS 33 N ) 162.50 ( PROT LYS 33 H ) 130.00 ( PROT LYS 33 CA ) 162.50 ( PROT LYS 33 CB ) 130.00 ( PROT LYS 33 CG ) 130.00 ( PROT LYS 33 CD ) 130.00 ( PROT LYS 33 CE ) 130.00 ( PROT LYS 33 NZ ) 130.00 ( PROT LYS 33 HZ1 ) 130.00 ( PROT LYS 33 HZ2 ) 130.00 ( PROT LYS 33 HZ3 ) 130.00 ( PROT LYS 33 C ) 162.50 ( PROT LYS 33 O ) 162.50 ( PROT PHE 34 N ) 162.50 ( PROT PHE 34 H ) 130.00 ( PROT PHE 34 CA ) 162.50 ( PROT PHE 34 CB ) 130.00 ( PROT PHE 34 CG ) 130.00 ( PROT PHE 34 CD1 ) 130.00 ( PROT PHE 34 CD2 ) 130.00 ( PROT PHE 34 CE1 ) 130.00 ( PROT PHE 34 CE2 ) 130.00 ( PROT PHE 34 CZ ) 130.00 ( PROT PHE 34 C ) 162.50 ( PROT PHE 34 O ) 162.50 ( PROT VAL 35 N ) 162.50 ( PROT VAL 35 H ) 130.00 ( PROT VAL 35 CA ) 162.50 ( PROT VAL 35 CB ) 130.00 ( PROT VAL 35 CG1 ) 130.00 ( PROT VAL 35 CG2 ) 130.00 ( PROT VAL 35 C ) 162.50 ( PROT VAL 35 O ) 162.50 ( PROT LEU 36 N ) 162.50 ( PROT LEU 36 H ) 130.00 ( PROT LEU 36 CA ) 162.50 ( PROT LEU 36 CB ) 130.00 ( PROT LEU 36 CG ) 130.00 ( PROT LEU 36 CD1 ) 130.00 ( PROT LEU 36 CD2 ) 130.00 ( PROT LEU 36 C ) 162.50 ( PROT LEU 36 O ) 162.50 ( PROT SER 37 N ) 162.50 ( PROT SER 37 H ) 130.00 ( PROT SER 37 CA ) 162.50 ( PROT SER 37 CB ) 130.00 ( PROT SER 37 OG ) 130.00 ( PROT SER 37 HG ) 130.00 ( PROT SER 37 C ) 162.50 ( PROT SER 37 O ) 162.50 ( PROT SER 38 N ) 162.50 ( PROT SER 38 H ) 130.00 ( PROT SER 38 CA ) 162.50 ( PROT SER 38 CB ) 130.00 ( PROT SER 38 OG ) 130.00 ( PROT SER 38 HG ) 130.00 ( PROT SER 38 C ) 162.50 ( PROT SER 38 O ) 162.50 ( PROT GLY 39 N ) 162.50 ( PROT GLY 39 H ) 130.00 ( PROT GLY 39 CA ) 162.50 ( PROT GLY 39 C ) 162.50 ( PROT GLY 39 O ) 162.50 ( PROT LYS 40 N ) 162.50 ( PROT LYS 40 H ) 130.00 ( PROT LYS 40 CA ) 162.50 ( PROT LYS 40 CB ) 130.00 ( PROT LYS 40 CG ) 130.00 ( PROT LYS 40 CD ) 130.00 ( PROT LYS 40 CE ) 130.00 ( PROT LYS 40 NZ ) 130.00 ( PROT LYS 40 HZ1 ) 130.00 ( PROT LYS 40 HZ2 ) 130.00 ( PROT LYS 40 HZ3 ) 130.00 ( PROT LYS 40 C ) 162.50 ( PROT LYS 40 O ) 162.50 ( PROT PHE 41 N ) 162.50 ( PROT PHE 41 H ) 130.00 ( PROT PHE 41 CA ) 162.50 ( PROT PHE 41 CB ) 130.00 ( PROT PHE 41 CG ) 130.00 ( PROT PHE 41 CD1 ) 130.00 ( PROT PHE 41 CD2 ) 130.00 ( PROT PHE 41 CE1 ) 130.00 ( PROT PHE 41 CE2 ) 130.00 ( PROT PHE 41 CZ ) 130.00 ( PROT PHE 41 C ) 162.50 ( PROT PHE 41 O ) 162.50 ( PROT TYR 42 N ) 162.50 ( PROT TYR 42 H ) 130.00 ( PROT TYR 42 CA ) 162.50 ( PROT TYR 42 CB ) 130.00 ( PROT TYR 42 CG ) 130.00 ( PROT TYR 42 CD1 ) 130.00 ( PROT TYR 42 CE1 ) 130.00 ( PROT TYR 42 CD2 ) 130.00 ( PROT TYR 42 CE2 ) 130.00 ( PROT TYR 42 CZ ) 130.00 ( PROT TYR 42 OH ) 130.00 ( PROT TYR 42 HH ) 130.00 ( PROT TYR 42 C ) 162.50 ( PROT TYR 42 O ) 162.50 ( PROT GLY 43 N ) 162.50 ( PROT GLY 43 H ) 130.00 ( PROT GLY 43 CA ) 162.50 ( PROT GLY 43 C ) 162.50 ( PROT GLY 43 O ) 162.50 ( PROT ASP 44 N ) 162.50 ( PROT ASP 44 H ) 130.00 ( PROT ASP 44 CA ) 162.50 ( PROT ASP 44 CB ) 130.00 ( PROT ASP 44 CG ) 130.00 ( PROT ASP 44 OD1 ) 130.00 ( PROT ASP 44 OD2 ) 130.00 ( PROT ASP 44 C ) 162.50 ( PROT ASP 44 O ) 162.50 ( PROT GLU 45 N ) 162.50 ( PROT GLU 45 H ) 130.00 ( PROT GLU 45 CA ) 162.50 ( PROT GLU 45 CB ) 130.00 ( PROT GLU 45 CG ) 130.00 ( PROT GLU 45 CD ) 130.00 ( PROT GLU 45 OE1 ) 130.00 ( PROT GLU 45 OE2 ) 130.00 ( PROT GLU 45 C ) 162.50 ( PROT GLU 45 O ) 162.50 ( PROT GLU 46 N ) 162.50 ( PROT GLU 46 H ) 130.00 ( PROT GLU 46 CA ) 162.50 ( PROT GLU 46 CB ) 130.00 ( PROT GLU 46 CG ) 130.00 ( PROT GLU 46 CD ) 130.00 ( PROT GLU 46 OE1 ) 130.00 ( PROT GLU 46 OE2 ) 130.00 ( PROT GLU 46 C ) 162.50 ( PROT GLU 46 O ) 162.50 ( PROT LYS 47 N ) 162.50 ( PROT LYS 47 H ) 130.00 ( PROT LYS 47 CA ) 162.50 ( PROT LYS 47 CB ) 130.00 ( PROT LYS 47 CG ) 130.00 ( PROT LYS 47 CD ) 130.00 ( PROT LYS 47 CE ) 130.00 ( PROT LYS 47 NZ ) 130.00 ( PROT LYS 47 HZ1 ) 130.00 ( PROT LYS 47 HZ2 ) 130.00 ( PROT LYS 47 HZ3 ) 130.00 ( PROT LYS 47 C ) 162.50 ( PROT LYS 47 O ) 162.50 ( PROT ASP 48 N ) 162.50 ( PROT ASP 48 H ) 130.00 ( PROT ASP 48 CA ) 162.50 ( PROT ASP 48 CB ) 130.00 ( PROT ASP 48 CG ) 130.00 ( PROT ASP 48 OD1 ) 130.00 ( PROT ASP 48 OD2 ) 130.00 ( PROT ASP 48 C ) 162.50 ( PROT ASP 48 O ) 162.50 ( PROT LYS 49 N ) 162.50 ( PROT LYS 49 H ) 130.00 ( PROT LYS 49 CA ) 162.50 ( PROT LYS 49 CB ) 130.00 ( PROT LYS 49 CG ) 130.00 ( PROT LYS 49 CD ) 130.00 ( PROT LYS 49 CE ) 130.00 ( PROT LYS 49 NZ ) 130.00 ( PROT LYS 49 HZ1 ) 130.00 ( PROT LYS 49 HZ2 ) 130.00 ( PROT LYS 49 HZ3 ) 130.00 ( PROT LYS 49 C ) 162.50 ( PROT LYS 49 O ) 162.50 ( PROT GLY 50 N ) 162.50 ( PROT GLY 50 H ) 130.00 ( PROT GLY 50 CA ) 162.50 ( PROT GLY 50 C ) 162.50 ( PROT GLY 50 O ) 162.50 ( PROT LEU 51 N ) 162.50 ( PROT LEU 51 H ) 130.00 ( PROT LEU 51 CA ) 162.50 ( PROT LEU 51 CB ) 130.00 ( PROT LEU 51 CG ) 130.00 ( PROT LEU 51 CD1 ) 130.00 ( PROT LEU 51 CD2 ) 130.00 ( PROT LEU 51 C ) 162.50 ( PROT LEU 51 O ) 162.50 ( PROT GLN 52 N ) 162.50 ( PROT GLN 52 H ) 130.00 ( PROT GLN 52 CA ) 162.50 ( PROT GLN 52 CB ) 130.00 ( PROT GLN 52 CG ) 130.00 ( PROT GLN 52 CD ) 130.00 ( PROT GLN 52 OE1 ) 130.00 ( PROT GLN 52 NE2 ) 130.00 ( PROT GLN 52 HE21 ) 130.00 ( PROT GLN 52 HE22 ) 130.00 ( PROT GLN 52 C ) 162.50 ( PROT GLN 52 O ) 162.50 ( PROT THR 53 N ) 162.50 ( PROT THR 53 H ) 130.00 ( PROT THR 53 CA ) 162.50 ( PROT THR 53 CB ) 130.00 ( PROT THR 53 OG1 ) 130.00 ( PROT THR 53 HG1 ) 130.00 ( PROT THR 53 CG2 ) 130.00 ( PROT THR 53 C ) 162.50 ( PROT THR 53 O ) 162.50 ( PROT SER 54 N ) 162.50 ( PROT SER 54 H ) 130.00 ( PROT SER 54 CA ) 162.50 ( PROT SER 54 CB ) 130.00 ( PROT SER 54 OG ) 130.00 ( PROT SER 54 HG ) 130.00 ( PROT SER 54 C ) 162.50 ( PROT SER 54 O ) 162.50 ( PROT GLN 55 N ) 162.50 ( PROT GLN 55 H ) 130.00 ( PROT GLN 55 CA ) 162.50 ( PROT GLN 55 CB ) 130.00 ( PROT GLN 55 CG ) 130.00 ( PROT GLN 55 CD ) 130.00 ( PROT GLN 55 OE1 ) 130.00 ( PROT GLN 55 NE2 ) 130.00 ( PROT GLN 55 HE21 ) 130.00 ( PROT GLN 55 HE22 ) 130.00 ( PROT GLN 55 C ) 162.50 ( PROT GLN 55 O ) 162.50 ( PROT ASP 56 N ) 162.50 ( PROT ASP 56 H ) 130.00 ( PROT ASP 56 CA ) 162.50 ( PROT ASP 56 CB ) 130.00 ( PROT ASP 56 CG ) 130.00 ( PROT ASP 56 OD1 ) 130.00 ( PROT ASP 56 OD2 ) 130.00 ( PROT ASP 56 C ) 162.50 ( PROT ASP 56 O ) 162.50 ( PROT ALA 57 N ) 162.50 ( PROT ALA 57 H ) 130.00 ( PROT ALA 57 CA ) 162.50 ( PROT ALA 57 CB ) 130.00 ( PROT ALA 57 C ) 162.50 ( PROT ALA 57 O ) 162.50 ( PROT ARG 58 N ) 162.50 ( PROT ARG 58 H ) 130.00 ( PROT ARG 58 CA ) 162.50 ( PROT ARG 58 CB ) 130.00 ( PROT ARG 58 CG ) 130.00 ( PROT ARG 58 CD ) 130.00 ( PROT ARG 58 NE ) 130.00 ( PROT ARG 58 HE ) 130.00 ( PROT ARG 58 CZ ) 130.00 ( PROT ARG 58 NH1 ) 130.00 ( PROT ARG 58 HH11 ) 130.00 ( PROT ARG 58 HH12 ) 130.00 ( PROT ARG 58 NH2 ) 130.00 ( PROT ARG 58 HH21 ) 130.00 ( PROT ARG 58 HH22 ) 130.00 ( PROT ARG 58 C ) 162.50 ( PROT ARG 58 O ) 162.50 ( PROT PHE 59 N ) 162.50 ( PROT PHE 59 H ) 130.00 ( PROT PHE 59 CA ) 162.50 ( PROT PHE 59 CB ) 130.00 ( PROT PHE 59 CG ) 130.00 ( PROT PHE 59 CD1 ) 130.00 ( PROT PHE 59 CD2 ) 130.00 ( PROT PHE 59 CE1 ) 130.00 ( PROT PHE 59 CE2 ) 130.00 ( PROT PHE 59 CZ ) 130.00 ( PROT PHE 59 C ) 162.50 ( PROT PHE 59 O ) 162.50 ( PROT TYR 60 N ) 162.50 ( PROT TYR 60 H ) 130.00 ( PROT TYR 60 CA ) 162.50 ( PROT TYR 60 CB ) 130.00 ( PROT TYR 60 CG ) 130.00 ( PROT TYR 60 CD1 ) 130.00 ( PROT TYR 60 CE1 ) 130.00 ( PROT TYR 60 CD2 ) 130.00 ( PROT TYR 60 CE2 ) 130.00 ( PROT TYR 60 CZ ) 130.00 ( PROT TYR 60 OH ) 130.00 ( PROT TYR 60 HH ) 130.00 ( PROT TYR 60 C ) 162.50 ( PROT TYR 60 O ) 162.50 ( PROT ALA 61 N ) 162.50 ( PROT ALA 61 H ) 130.00 ( PROT ALA 61 CA ) 162.50 ( PROT ALA 61 CB ) 130.00 ( PROT ALA 61 C ) 162.50 ( PROT ALA 61 O ) 162.50 ( PROT LEU 62 N ) 162.50 ( PROT LEU 62 H ) 130.00 ( PROT LEU 62 CA ) 162.50 ( PROT LEU 62 CB ) 130.00 ( PROT LEU 62 CG ) 130.00 ( PROT LEU 62 CD1 ) 130.00 ( PROT LEU 62 CD2 ) 130.00 ( PROT LEU 62 C ) 162.50 ( PROT LEU 62 O ) 162.50 ( PROT SER 63 N ) 162.50 ( PROT SER 63 H ) 130.00 ( PROT SER 63 CA ) 162.50 ( PROT SER 63 CB ) 130.00 ( PROT SER 63 OG ) 130.00 ( PROT SER 63 HG ) 130.00 ( PROT SER 63 C ) 162.50 ( PROT SER 63 O ) 162.50 ( PROT ALA 64 N ) 162.50 ( PROT ALA 64 H ) 130.00 ( PROT ALA 64 CA ) 162.50 ( PROT ALA 64 CB ) 130.00 ( PROT ALA 64 C ) 162.50 ( PROT ALA 64 O ) 162.50 ( PROT SER 65 N ) 162.50 ( PROT SER 65 H ) 130.00 ( PROT SER 65 CA ) 162.50 ( PROT SER 65 CB ) 130.00 ( PROT SER 65 OG ) 130.00 ( PROT SER 65 HG ) 130.00 ( PROT SER 65 C ) 162.50 ( PROT SER 65 O ) 162.50 ( PROT PHE 66 N ) 162.50 ( PROT PHE 66 H ) 130.00 ( PROT PHE 66 CA ) 162.50 ( PROT PHE 66 CB ) 130.00 ( PROT PHE 66 CG ) 130.00 ( PROT PHE 66 CD1 ) 130.00 ( PROT PHE 66 CD2 ) 130.00 ( PROT PHE 66 CE1 ) 130.00 ( PROT PHE 66 CE2 ) 130.00 ( PROT PHE 66 CZ ) 130.00 ( PROT PHE 66 C ) 162.50 ( PROT PHE 66 O ) 162.50 ( PROT GLU 67 N ) 162.50 ( PROT GLU 67 H ) 130.00 ( PROT GLU 67 CA ) 162.50 ( PROT GLU 67 CB ) 130.00 ( PROT GLU 67 CG ) 130.00 ( PROT GLU 67 CD ) 130.00 ( PROT GLU 67 OE1 ) 130.00 ( PROT GLU 67 OE2 ) 130.00 ( PROT GLU 67 C ) 162.50 ( PROT GLU 67 O ) 162.50 ( PROT PRO 68 N ) 162.50 ( PROT PRO 68 CD ) 130.00 ( PROT PRO 68 CA ) 162.50 ( PROT PRO 68 CB ) 130.00 ( PROT PRO 68 CG ) 130.00 ( PROT PRO 68 C ) 162.50 ( PROT PRO 68 O ) 162.50 ( PROT PHE 69 N ) 162.50 ( PROT PHE 69 H ) 130.00 ( PROT PHE 69 CA ) 162.50 ( PROT PHE 69 CB ) 130.00 ( PROT PHE 69 CG ) 130.00 ( PROT PHE 69 CD1 ) 130.00 ( PROT PHE 69 CD2 ) 130.00 ( PROT PHE 69 CE1 ) 130.00 ( PROT PHE 69 CE2 ) 130.00 ( PROT PHE 69 CZ ) 130.00 ( PROT PHE 69 C ) 162.50 ( PROT PHE 69 O ) 162.50 ( PROT SER 70 N ) 162.50 ( PROT SER 70 H ) 130.00 ( PROT SER 70 CA ) 162.50 ( PROT SER 70 CB ) 130.00 ( PROT SER 70 OG ) 130.00 ( PROT SER 70 HG ) 130.00 ( PROT SER 70 C ) 162.50 ( PROT SER 70 O ) 162.50 ( PROT ASN 71 N ) 162.50 ( PROT ASN 71 H ) 130.00 ( PROT ASN 71 CA ) 162.50 ( PROT ASN 71 CB ) 130.00 ( PROT ASN 71 CG ) 130.00 ( PROT ASN 71 OD1 ) 130.00 ( PROT ASN 71 ND2 ) 130.00 ( PROT ASN 71 HD21 ) 130.00 ( PROT ASN 71 HD22 ) 130.00 ( PROT ASN 71 C ) 162.50 ( PROT ASN 71 O ) 162.50 ( PROT LYS 72 N ) 162.50 ( PROT LYS 72 H ) 130.00 ( PROT LYS 72 CA ) 162.50 ( PROT LYS 72 CB ) 130.00 ( PROT LYS 72 CG ) 130.00 ( PROT LYS 72 CD ) 130.00 ( PROT LYS 72 CE ) 130.00 ( PROT LYS 72 NZ ) 130.00 ( PROT LYS 72 HZ1 ) 130.00 ( PROT LYS 72 HZ2 ) 130.00 ( PROT LYS 72 HZ3 ) 130.00 ( PROT LYS 72 C ) 162.50 ( PROT LYS 72 O ) 162.50 ( PROT GLY 73 N ) 162.50 ( PROT GLY 73 H ) 130.00 ( PROT GLY 73 CA ) 162.50 ( PROT GLY 73 C ) 162.50 ( PROT GLY 73 O ) 162.50 ( PROT GLN 74 N ) 162.50 ( PROT GLN 74 H ) 130.00 ( PROT GLN 74 CA ) 162.50 ( PROT GLN 74 CB ) 130.00 ( PROT GLN 74 CG ) 130.00 ( PROT GLN 74 CD ) 130.00 ( PROT GLN 74 OE1 ) 130.00 ( PROT GLN 74 NE2 ) 130.00 ( PROT GLN 74 HE21 ) 130.00 ( PROT GLN 74 HE22 ) 130.00 ( PROT GLN 74 C ) 162.50 ( PROT GLN 74 O ) 162.50 ( PROT THR 75 N ) 162.50 ( PROT THR 75 H ) 130.00 ( PROT THR 75 CA ) 162.50 ( PROT THR 75 CB ) 130.00 ( PROT THR 75 OG1 ) 130.00 ( PROT THR 75 HG1 ) 130.00 ( PROT THR 75 CG2 ) 130.00 ( PROT THR 75 C ) 162.50 ( PROT THR 75 O ) 162.50 ( PROT LEU 76 N ) 162.50 ( PROT LEU 76 H ) 130.00 ( PROT LEU 76 CA ) 162.50 ( PROT LEU 76 CB ) 130.00 ( PROT LEU 76 CG ) 130.00 ( PROT LEU 76 CD1 ) 130.00 ( PROT LEU 76 CD2 ) 130.00 ( PROT LEU 76 C ) 162.50 ( PROT LEU 76 O ) 162.50 ( PROT VAL 77 N ) 162.50 ( PROT VAL 77 H ) 130.00 ( PROT VAL 77 CA ) 162.50 ( PROT VAL 77 CB ) 130.00 ( PROT VAL 77 CG1 ) 130.00 ( PROT VAL 77 CG2 ) 130.00 ( PROT VAL 77 C ) 162.50 ( PROT VAL 77 O ) 162.50 ( PROT VAL 78 N ) 162.50 ( PROT VAL 78 H ) 130.00 ( PROT VAL 78 CA ) 162.50 ( PROT VAL 78 CB ) 130.00 ( PROT VAL 78 CG1 ) 130.00 ( PROT VAL 78 CG2 ) 130.00 ( PROT VAL 78 C ) 162.50 ( PROT VAL 78 O ) 162.50 ( PROT GLN 79 N ) 162.50 ( PROT GLN 79 H ) 130.00 ( PROT GLN 79 CA ) 162.50 ( PROT GLN 79 CB ) 130.00 ( PROT GLN 79 CG ) 130.00 ( PROT GLN 79 CD ) 130.00 ( PROT GLN 79 OE1 ) 130.00 ( PROT GLN 79 NE2 ) 130.00 ( PROT GLN 79 HE21 ) 130.00 ( PROT GLN 79 HE22 ) 130.00 ( PROT GLN 79 C ) 162.50 ( PROT GLN 79 O ) 162.50 ( PROT PHE 80 N ) 162.50 ( PROT PHE 80 H ) 130.00 ( PROT PHE 80 CA ) 162.50 ( PROT PHE 80 CB ) 130.00 ( PROT PHE 80 CG ) 130.00 ( PROT PHE 80 CD1 ) 130.00 ( PROT PHE 80 CD2 ) 130.00 ( PROT PHE 80 CE1 ) 130.00 ( PROT PHE 80 CE2 ) 130.00 ( PROT PHE 80 CZ ) 130.00 ( PROT PHE 80 C ) 162.50 ( PROT PHE 80 O ) 162.50 ( PROT THR 81 N ) 162.50 ( PROT THR 81 H ) 130.00 ( PROT THR 81 CA ) 162.50 ( PROT THR 81 CB ) 130.00 ( PROT THR 81 OG1 ) 130.00 ( PROT THR 81 HG1 ) 130.00 ( PROT THR 81 CG2 ) 130.00 ( PROT THR 81 C ) 162.50 ( PROT THR 81 O ) 162.50 ( PROT VAL 82 N ) 162.50 ( PROT VAL 82 H ) 130.00 ( PROT VAL 82 CA ) 162.50 ( PROT VAL 82 CB ) 130.00 ( PROT VAL 82 CG1 ) 130.00 ( PROT VAL 82 CG2 ) 130.00 ( PROT VAL 82 C ) 162.50 ( PROT VAL 82 O ) 162.50 ( PROT LYS 83 N ) 162.50 ( PROT LYS 83 H ) 130.00 ( PROT LYS 83 CA ) 162.50 ( PROT LYS 83 CB ) 130.00 ( PROT LYS 83 CG ) 130.00 ( PROT LYS 83 CD ) 130.00 ( PROT LYS 83 CE ) 130.00 ( PROT LYS 83 NZ ) 130.00 ( PROT LYS 83 HZ1 ) 130.00 ( PROT LYS 83 HZ2 ) 130.00 ( PROT LYS 83 HZ3 ) 130.00 ( PROT LYS 83 C ) 162.50 ( PROT LYS 83 O ) 162.50 ( PROT HIS 84 N ) 162.50 ( PROT HIS 84 H ) 130.00 ( PROT HIS 84 CA ) 162.50 ( PROT HIS 84 CB ) 130.00 ( PROT HIS 84 CG ) 130.00 ( PROT HIS 84 ND1 ) 130.00 ( PROT HIS 84 HD1 ) 130.00 ( PROT HIS 84 CD2 ) 130.00 ( PROT HIS 84 NE2 ) 130.00 ( PROT HIS 84 CE1 ) 130.00 ( PROT HIS 84 C ) 162.50 ( PROT HIS 84 O ) 162.50 ( PROT GLU 85 N ) 162.50 ( PROT GLU 85 H ) 130.00 ( PROT GLU 85 CA ) 162.50 ( PROT GLU 85 CB ) 130.00 ( PROT GLU 85 CG ) 130.00 ( PROT GLU 85 CD ) 130.00 ( PROT GLU 85 OE1 ) 130.00 ( PROT GLU 85 OE2 ) 130.00 ( PROT GLU 85 C ) 162.50 ( PROT GLU 85 O ) 162.50 ( PROT GLN 86 N ) 162.50 ( PROT GLN 86 H ) 130.00 ( PROT GLN 86 CA ) 162.50 ( PROT GLN 86 CB ) 130.00 ( PROT GLN 86 CG ) 130.00 ( PROT GLN 86 CD ) 130.00 ( PROT GLN 86 OE1 ) 130.00 ( PROT GLN 86 NE2 ) 130.00 ( PROT GLN 86 HE21 ) 130.00 ( PROT GLN 86 HE22 ) 130.00 ( PROT GLN 86 C ) 162.50 ( PROT GLN 86 O ) 162.50 ( PROT ASN 87 N ) 162.50 ( PROT ASN 87 H ) 130.00 ( PROT ASN 87 CA ) 162.50 ( PROT ASN 87 CB ) 130.00 ( PROT ASN 87 CG ) 130.00 ( PROT ASN 87 OD1 ) 130.00 ( PROT ASN 87 ND2 ) 130.00 ( PROT ASN 87 HD21 ) 130.00 ( PROT ASN 87 HD22 ) 130.00 ( PROT ASN 87 C ) 162.50 ( PROT ASN 87 O ) 162.50 ( PROT ILE 88 N ) 162.50 ( PROT ILE 88 H ) 130.00 ( PROT ILE 88 CA ) 162.50 ( PROT ILE 88 CB ) 130.00 ( PROT ILE 88 CG2 ) 130.00 ( PROT ILE 88 CG1 ) 130.00 ( PROT ILE 88 CD ) 130.00 ( PROT ILE 88 C ) 162.50 ( PROT ILE 88 O ) 162.50 ( PROT ASP 89 N ) 162.50 ( PROT ASP 89 H ) 130.00 ( PROT ASP 89 CA ) 162.50 ( PROT ASP 89 CB ) 130.00 ( PROT ASP 89 CG ) 130.00 ( PROT ASP 89 OD1 ) 130.00 ( PROT ASP 89 OD2 ) 130.00 ( PROT ASP 89 C ) 162.50 ( PROT ASP 89 O ) 162.50 ( PROT CYS 90 N ) 162.50 ( PROT CYS 90 H ) 130.00 ( PROT CYS 90 CA ) 162.50 ( PROT CYS 90 CB ) 130.00 ( PROT CYS 90 SG ) 130.00 ( PROT CYS 90 C ) 162.50 ( PROT CYS 90 O ) 162.50 ( PROT GLY 91 N ) 162.50 ( PROT GLY 91 H ) 130.00 ( PROT GLY 91 CA ) 162.50 ( PROT GLY 91 C ) 162.50 ( PROT GLY 91 O ) 162.50 ( PROT GLY 92 N ) 162.50 ( PROT GLY 92 H ) 130.00 ( PROT GLY 92 CA ) 162.50 ( PROT GLY 92 C ) 162.50 ( PROT GLY 92 O ) 162.50 ( PROT GLY 93 N ) 162.50 ( PROT GLY 93 H ) 130.00 ( PROT GLY 93 CA ) 162.50 ( PROT GLY 93 C ) 162.50 ( PROT GLY 93 O ) 162.50 ( PROT TYR 94 N ) 162.50 ( PROT TYR 94 H ) 130.00 ( PROT TYR 94 CA ) 162.50 ( PROT TYR 94 CB ) 130.00 ( PROT TYR 94 CG ) 130.00 ( PROT TYR 94 CD1 ) 130.00 ( PROT TYR 94 CE1 ) 130.00 ( PROT TYR 94 CD2 ) 130.00 ( PROT TYR 94 CE2 ) 130.00 ( PROT TYR 94 CZ ) 130.00 ( PROT TYR 94 OH ) 130.00 ( PROT TYR 94 HH ) 130.00 ( PROT TYR 94 C ) 162.50 ( PROT TYR 94 O ) 162.50 ( PROT VAL 95 N ) 162.50 ( PROT VAL 95 H ) 130.00 ( PROT VAL 95 CA ) 162.50 ( PROT VAL 95 CB ) 130.00 ( PROT VAL 95 CG1 ) 130.00 ( PROT VAL 95 CG2 ) 130.00 ( PROT VAL 95 C ) 162.50 ( PROT VAL 95 O ) 162.50 ( PROT LYS 96 N ) 162.50 ( PROT LYS 96 H ) 130.00 ( PROT LYS 96 CA ) 162.50 ( PROT LYS 96 CB ) 130.00 ( PROT LYS 96 CG ) 130.00 ( PROT LYS 96 CD ) 130.00 ( PROT LYS 96 CE ) 130.00 ( PROT LYS 96 NZ ) 130.00 ( PROT LYS 96 HZ1 ) 130.00 ( PROT LYS 96 HZ2 ) 130.00 ( PROT LYS 96 HZ3 ) 130.00 ( PROT LYS 96 C ) 162.50 ( PROT LYS 96 O ) 162.50 ( PROT LEU 97 N ) 162.50 ( PROT LEU 97 H ) 130.00 ( PROT LEU 97 CA ) 162.50 ( PROT LEU 97 CB ) 130.00 ( PROT LEU 97 CG ) 130.00 ( PROT LEU 97 CD1 ) 130.00 ( PROT LEU 97 CD2 ) 130.00 ( PROT LEU 97 C ) 162.50 ( PROT LEU 97 O ) 162.50 ( PROT PHE 98 N ) 162.50 ( PROT PHE 98 H ) 130.00 ( PROT PHE 98 CA ) 162.50 ( PROT PHE 98 CB ) 130.00 ( PROT PHE 98 CG ) 130.00 ( PROT PHE 98 CD1 ) 130.00 ( PROT PHE 98 CD2 ) 130.00 ( PROT PHE 98 CE1 ) 130.00 ( PROT PHE 98 CE2 ) 130.00 ( PROT PHE 98 CZ ) 130.00 ( PROT PHE 98 C ) 162.50 ( PROT PHE 98 O ) 162.50 ( PROT PRO 99 N ) 162.50 ( PROT PRO 99 CD ) 130.00 ( PROT PRO 99 CA ) 162.50 ( PROT PRO 99 CB ) 130.00 ( PROT PRO 99 CG ) 130.00 ( PROT PRO 99 C ) 162.50 ( PROT PRO 99 O ) 162.50 ( PROT ASN 100 N ) 162.50 ( PROT ASN 100 H ) 130.00 ( PROT ASN 100 CA ) 162.50 ( PROT ASN 100 CB ) 130.00 ( PROT ASN 100 CG ) 130.00 ( PROT ASN 100 OD1 ) 130.00 ( PROT ASN 100 ND2 ) 130.00 ( PROT ASN 100 HD21 ) 130.00 ( PROT ASN 100 HD22 ) 130.00 ( PROT ASN 100 C ) 162.50 ( PROT ASN 100 O ) 162.50 ( PROT SER 101 N ) 162.50 ( PROT SER 101 H ) 130.00 ( PROT SER 101 CA ) 162.50 ( PROT SER 101 CB ) 130.00 ( PROT SER 101 OG ) 130.00 ( PROT SER 101 HG ) 130.00 ( PROT SER 101 C ) 162.50 ( PROT SER 101 O ) 162.50 ( PROT LEU 102 N ) 162.50 ( PROT LEU 102 H ) 130.00 ( PROT LEU 102 CA ) 162.50 ( PROT LEU 102 CB ) 130.00 ( PROT LEU 102 CG ) 130.00 ( PROT LEU 102 CD1 ) 130.00 ( PROT LEU 102 CD2 ) 130.00 ( PROT LEU 102 C ) 162.50 ( PROT LEU 102 O ) 162.50 ( PROT ASP 103 N ) 162.50 ( PROT ASP 103 H ) 130.00 ( PROT ASP 103 CA ) 162.50 ( PROT ASP 103 CB ) 130.00 ( PROT ASP 103 CG ) 130.00 ( PROT ASP 103 OD1 ) 130.00 ( PROT ASP 103 OD2 ) 130.00 ( PROT ASP 103 C ) 162.50 ( PROT ASP 103 O ) 162.50 ( PROT GLN 104 N ) 162.50 ( PROT GLN 104 H ) 130.00 ( PROT GLN 104 CA ) 162.50 ( PROT GLN 104 CB ) 130.00 ( PROT GLN 104 CG ) 130.00 ( PROT GLN 104 CD ) 130.00 ( PROT GLN 104 OE1 ) 130.00 ( PROT GLN 104 NE2 ) 130.00 ( PROT GLN 104 HE21 ) 130.00 ( PROT GLN 104 HE22 ) 130.00 ( PROT GLN 104 C ) 162.50 ( PROT GLN 104 O ) 162.50 ( PROT THR 105 N ) 162.50 ( PROT THR 105 H ) 130.00 ( PROT THR 105 CA ) 162.50 ( PROT THR 105 CB ) 130.00 ( PROT THR 105 OG1 ) 130.00 ( PROT THR 105 HG1 ) 130.00 ( PROT THR 105 CG2 ) 130.00 ( PROT THR 105 C ) 162.50 ( PROT THR 105 O ) 162.50 ( PROT ASP 106 N ) 162.50 ( PROT ASP 106 H ) 130.00 ( PROT ASP 106 CA ) 162.50 ( PROT ASP 106 CB ) 130.00 ( PROT ASP 106 CG ) 130.00 ( PROT ASP 106 OD1 ) 130.00 ( PROT ASP 106 OD2 ) 130.00 ( PROT ASP 106 C ) 162.50 ( PROT ASP 106 O ) 162.50 ( PROT MET 107 N ) 162.50 ( PROT MET 107 H ) 130.00 ( PROT MET 107 CA ) 162.50 ( PROT MET 107 CB ) 130.00 ( PROT MET 107 CG ) 130.00 ( PROT MET 107 SD ) 130.00 ( PROT MET 107 CE ) 130.00 ( PROT MET 107 C ) 162.50 ( PROT MET 107 O ) 162.50 ( PROT HIS 108 N ) 162.50 ( PROT HIS 108 H ) 130.00 ( PROT HIS 108 CA ) 162.50 ( PROT HIS 108 CB ) 130.00 ( PROT HIS 108 CG ) 130.00 ( PROT HIS 108 ND1 ) 130.00 ( PROT HIS 108 HD1 ) 130.00 ( PROT HIS 108 CD2 ) 130.00 ( PROT HIS 108 NE2 ) 130.00 ( PROT HIS 108 CE1 ) 130.00 ( PROT HIS 108 C ) 162.50 ( PROT HIS 108 O ) 162.50 ( PROT GLY 109 N ) 162.50 ( PROT GLY 109 H ) 130.00 ( PROT GLY 109 CA ) 162.50 ( PROT GLY 109 C ) 162.50 ( PROT GLY 109 O ) 162.50 ( PROT ASP 110 N ) 162.50 ( PROT ASP 110 H ) 130.00 ( PROT ASP 110 CA ) 162.50 ( PROT ASP 110 CB ) 130.00 ( PROT ASP 110 CG ) 130.00 ( PROT ASP 110 OD1 ) 130.00 ( PROT ASP 110 OD2 ) 130.00 ( PROT ASP 110 C ) 162.50 ( PROT ASP 110 O ) 162.50 ( PROT SER 111 N ) 162.50 ( PROT SER 111 H ) 130.00 ( PROT SER 111 CA ) 162.50 ( PROT SER 111 CB ) 130.00 ( PROT SER 111 OG ) 130.00 ( PROT SER 111 HG ) 130.00 ( PROT SER 111 C ) 162.50 ( PROT SER 111 O ) 162.50 ( PROT GLU 112 N ) 162.50 ( PROT GLU 112 H ) 130.00 ( PROT GLU 112 CA ) 162.50 ( PROT GLU 112 CB ) 130.00 ( PROT GLU 112 CG ) 130.00 ( PROT GLU 112 CD ) 130.00 ( PROT GLU 112 OE1 ) 130.00 ( PROT GLU 112 OE2 ) 130.00 ( PROT GLU 112 C ) 162.50 ( PROT GLU 112 O ) 162.50 ( PROT TYR 113 N ) 162.50 ( PROT TYR 113 H ) 130.00 ( PROT TYR 113 CA ) 162.50 ( PROT TYR 113 CB ) 130.00 ( PROT TYR 113 CG ) 130.00 ( PROT TYR 113 CD1 ) 130.00 ( PROT TYR 113 CE1 ) 130.00 ( PROT TYR 113 CD2 ) 130.00 ( PROT TYR 113 CE2 ) 130.00 ( PROT TYR 113 CZ ) 130.00 ( PROT TYR 113 OH ) 130.00 ( PROT TYR 113 HH ) 130.00 ( PROT TYR 113 C ) 162.50 ( PROT TYR 113 O ) 162.50 ( PROT ASN 114 N ) 162.50 ( PROT ASN 114 H ) 130.00 ( PROT ASN 114 CA ) 162.50 ( PROT ASN 114 CB ) 130.00 ( PROT ASN 114 CG ) 130.00 ( PROT ASN 114 OD1 ) 130.00 ( PROT ASN 114 ND2 ) 130.00 ( PROT ASN 114 HD21 ) 130.00 ( PROT ASN 114 HD22 ) 130.00 ( PROT ASN 114 C ) 162.50 ( PROT ASN 114 O ) 162.50 ( PROT ILE 115 N ) 162.50 ( PROT ILE 115 H ) 130.00 ( PROT ILE 115 CA ) 162.50 ( PROT ILE 115 CB ) 130.00 ( PROT ILE 115 CG2 ) 130.00 ( PROT ILE 115 CG1 ) 130.00 ( PROT ILE 115 CD ) 130.00 ( PROT ILE 115 C ) 162.50 ( PROT ILE 115 O ) 162.50 ( PROT MET 116 N ) 162.50 ( PROT MET 116 H ) 130.00 ( PROT MET 116 CA ) 162.50 ( PROT MET 116 CB ) 130.00 ( PROT MET 116 CG ) 130.00 ( PROT MET 116 SD ) 130.00 ( PROT MET 116 CE ) 130.00 ( PROT MET 116 C ) 162.50 ( PROT MET 116 O ) 162.50 ( PROT PHE 117 N ) 162.50 ( PROT PHE 117 H ) 130.00 ( PROT PHE 117 CA ) 162.50 ( PROT PHE 117 CB ) 130.00 ( PROT PHE 117 CG ) 130.00 ( PROT PHE 117 CD1 ) 130.00 ( PROT PHE 117 CD2 ) 130.00 ( PROT PHE 117 CE1 ) 130.00 ( PROT PHE 117 CE2 ) 130.00 ( PROT PHE 117 CZ ) 130.00 ( PROT PHE 117 C ) 162.50 ( PROT PHE 117 O ) 162.50 ( PROT GLY 118 N ) 162.50 ( PROT GLY 118 H ) 130.00 ( PROT GLY 118 CA ) 162.50 ( PROT GLY 118 C ) 162.50 ( PROT GLY 118 O ) 162.50 ( PROT PRO 119 N ) 162.50 ( PROT PRO 119 CD ) 130.00 ( PROT PRO 119 CA ) 162.50 ( PROT PRO 119 CB ) 130.00 ( PROT PRO 119 CG ) 130.00 ( PROT PRO 119 C ) 162.50 ( PROT PRO 119 O ) 162.50 ( PROT ASP 120 N ) 162.50 ( PROT ASP 120 H ) 130.00 ( PROT ASP 120 CA ) 162.50 ( PROT ASP 120 CB ) 130.00 ( PROT ASP 120 CG ) 130.00 ( PROT ASP 120 OD1 ) 130.00 ( PROT ASP 120 OD2 ) 130.00 ( PROT ASP 120 C ) 162.50 ( PROT ASP 120 O ) 162.50 ( PROT ILE 121 N ) 162.50 ( PROT ILE 121 H ) 130.00 ( PROT ILE 121 CA ) 162.50 ( PROT ILE 121 CB ) 130.00 ( PROT ILE 121 CG2 ) 130.00 ( PROT ILE 121 CG1 ) 130.00 ( PROT ILE 121 CD ) 130.00 ( PROT ILE 121 C ) 162.50 ( PROT ILE 121 O ) 162.50 ( PROT CYS 122 N ) 162.50 ( PROT CYS 122 H ) 130.00 ( PROT CYS 122 CA ) 162.50 ( PROT CYS 122 CB ) 130.00 ( PROT CYS 122 SG ) 130.00 ( PROT CYS 122 C ) 162.50 ( PROT CYS 122 O ) 162.50 ( PROT GLY 123 N ) 162.50 ( PROT GLY 123 H ) 130.00 ( PROT GLY 123 CA ) 162.50 ( PROT GLY 123 C ) 162.50 ( PROT GLY 123 O ) 162.50 ( PROT PRO 124 N ) 162.50 ( PROT PRO 124 CD ) 130.00 ( PROT PRO 124 CA ) 162.50 ( PROT PRO 124 CB ) 130.00 ( PROT PRO 124 CG ) 130.00 ( PROT PRO 124 C ) 162.50 ( PROT PRO 124 O ) 162.50 ( PROT GLY 125 N ) 162.50 ( PROT GLY 125 H ) 130.00 ( PROT GLY 125 CA ) 162.50 ( PROT GLY 125 C ) 162.50 ( PROT GLY 125 O ) 162.50 ( PROT THR 126 N ) 162.50 ( PROT THR 126 H ) 130.00 ( PROT THR 126 CA ) 162.50 ( PROT THR 126 CB ) 130.00 ( PROT THR 126 OG1 ) 130.00 ( PROT THR 126 HG1 ) 130.00 ( PROT THR 126 CG2 ) 130.00 ( PROT THR 126 C ) 162.50 ( PROT THR 126 O ) 162.50 ( PROT LYS 127 N ) 162.50 ( PROT LYS 127 H ) 130.00 ( PROT LYS 127 CA ) 162.50 ( PROT LYS 127 CB ) 130.00 ( PROT LYS 127 CG ) 130.00 ( PROT LYS 127 CD ) 130.00 ( PROT LYS 127 CE ) 130.00 ( PROT LYS 127 NZ ) 130.00 ( PROT LYS 127 HZ1 ) 130.00 ( PROT LYS 127 HZ2 ) 130.00 ( PROT LYS 127 HZ3 ) 130.00 ( PROT LYS 127 C ) 162.50 ( PROT LYS 127 O ) 162.50 ( PROT LYS 128 N ) 162.50 ( PROT LYS 128 H ) 130.00 ( PROT LYS 128 CA ) 162.50 ( PROT LYS 128 CB ) 130.00 ( PROT LYS 128 CG ) 130.00 ( PROT LYS 128 CD ) 130.00 ( PROT LYS 128 CE ) 130.00 ( PROT LYS 128 NZ ) 130.00 ( PROT LYS 128 HZ1 ) 130.00 ( PROT LYS 128 HZ2 ) 130.00 ( PROT LYS 128 HZ3 ) 130.00 ( PROT LYS 128 C ) 162.50 ( PROT LYS 128 O ) 162.50 ( PROT VAL 129 N ) 162.50 ( PROT VAL 129 H ) 130.00 ( PROT VAL 129 CA ) 162.50 ( PROT VAL 129 CB ) 130.00 ( PROT VAL 129 CG1 ) 130.00 ( PROT VAL 129 CG2 ) 130.00 ( PROT VAL 129 C ) 162.50 ( PROT VAL 129 O ) 162.50 ( PROT HIS 130 N ) 162.50 ( PROT HIS 130 H ) 130.00 ( PROT HIS 130 CA ) 162.50 ( PROT HIS 130 CB ) 130.00 ( PROT HIS 130 CG ) 130.00 ( PROT HIS 130 ND1 ) 130.00 ( PROT HIS 130 HD1 ) 130.00 ( PROT HIS 130 CD2 ) 130.00 ( PROT HIS 130 NE2 ) 130.00 ( PROT HIS 130 CE1 ) 130.00 ( PROT HIS 130 C ) 162.50 ( PROT HIS 130 O ) 162.50 ( PROT VAL 131 N ) 162.50 ( PROT VAL 131 H ) 130.00 ( PROT VAL 131 CA ) 162.50 ( PROT VAL 131 CB ) 130.00 ( PROT VAL 131 CG1 ) 130.00 ( PROT VAL 131 CG2 ) 130.00 ( PROT VAL 131 C ) 162.50 ( PROT VAL 131 O ) 162.50 ( PROT ILE 132 N ) 162.50 ( PROT ILE 132 H ) 130.00 ( PROT ILE 132 CA ) 162.50 ( PROT ILE 132 CB ) 130.00 ( PROT ILE 132 CG2 ) 130.00 ( PROT ILE 132 CG1 ) 130.00 ( PROT ILE 132 CD ) 130.00 ( PROT ILE 132 C ) 162.50 ( PROT ILE 132 O ) 162.50 ( PROT PHE 133 N ) 162.50 ( PROT PHE 133 H ) 130.00 ( PROT PHE 133 CA ) 162.50 ( PROT PHE 133 CB ) 130.00 ( PROT PHE 133 CG ) 130.00 ( PROT PHE 133 CD1 ) 130.00 ( PROT PHE 133 CD2 ) 130.00 ( PROT PHE 133 CE1 ) 130.00 ( PROT PHE 133 CE2 ) 130.00 ( PROT PHE 133 CZ ) 130.00 ( PROT PHE 133 C ) 162.50 ( PROT PHE 133 O ) 162.50 ( PROT ASN 134 N ) 162.50 ( PROT ASN 134 H ) 130.00 ( PROT ASN 134 CA ) 162.50 ( PROT ASN 134 CB ) 130.00 ( PROT ASN 134 CG ) 130.00 ( PROT ASN 134 OD1 ) 130.00 ( PROT ASN 134 ND2 ) 130.00 ( PROT ASN 134 HD21 ) 130.00 ( PROT ASN 134 HD22 ) 130.00 ( PROT ASN 134 C ) 162.50 ( PROT ASN 134 O ) 162.50 ( PROT TYR 135 N ) 162.50 ( PROT TYR 135 H ) 130.00 ( PROT TYR 135 CA ) 162.50 ( PROT TYR 135 CB ) 130.00 ( PROT TYR 135 CG ) 130.00 ( PROT TYR 135 CD1 ) 130.00 ( PROT TYR 135 CE1 ) 130.00 ( PROT TYR 135 CD2 ) 130.00 ( PROT TYR 135 CE2 ) 130.00 ( PROT TYR 135 CZ ) 130.00 ( PROT TYR 135 OH ) 130.00 ( PROT TYR 135 HH ) 130.00 ( PROT TYR 135 C ) 162.50 ( PROT TYR 135 O ) 162.50 ( PROT LYS 136 N ) 162.50 ( PROT LYS 136 H ) 130.00 ( PROT LYS 136 CA ) 162.50 ( PROT LYS 136 CB ) 130.00 ( PROT LYS 136 CG ) 130.00 ( PROT LYS 136 CD ) 130.00 ( PROT LYS 136 CE ) 130.00 ( PROT LYS 136 NZ ) 130.00 ( PROT LYS 136 HZ1 ) 130.00 ( PROT LYS 136 HZ2 ) 130.00 ( PROT LYS 136 HZ3 ) 130.00 ( PROT LYS 136 C ) 162.50 ( PROT LYS 136 O ) 162.50 ( PROT GLY 137 N ) 162.50 ( PROT GLY 137 H ) 130.00 ( PROT GLY 137 CA ) 162.50 ( PROT GLY 137 C ) 162.50 ( PROT GLY 137 O ) 162.50 ( PROT LYS 138 N ) 162.50 ( PROT LYS 138 H ) 130.00 ( PROT LYS 138 CA ) 162.50 ( PROT LYS 138 CB ) 130.00 ( PROT LYS 138 CG ) 130.00 ( PROT LYS 138 CD ) 130.00 ( PROT LYS 138 CE ) 130.00 ( PROT LYS 138 NZ ) 130.00 ( PROT LYS 138 HZ1 ) 130.00 ( PROT LYS 138 HZ2 ) 130.00 ( PROT LYS 138 HZ3 ) 130.00 ( PROT LYS 138 C ) 162.50 ( PROT LYS 138 O ) 162.50 ( PROT ASN 139 N ) 162.50 ( PROT ASN 139 H ) 130.00 ( PROT ASN 139 CA ) 162.50 ( PROT ASN 139 CB ) 130.00 ( PROT ASN 139 CG ) 130.00 ( PROT ASN 139 OD1 ) 130.00 ( PROT ASN 139 ND2 ) 130.00 ( PROT ASN 139 HD21 ) 130.00 ( PROT ASN 139 HD22 ) 130.00 ( PROT ASN 139 C ) 162.50 ( PROT ASN 139 O ) 162.50 ( PROT VAL 140 N ) 162.50 ( PROT VAL 140 H ) 130.00 ( PROT VAL 140 CA ) 162.50 ( PROT VAL 140 CB ) 130.00 ( PROT VAL 140 CG1 ) 130.00 ( PROT VAL 140 CG2 ) 130.00 ( PROT VAL 140 C ) 162.50 ( PROT VAL 140 O ) 162.50 ( PROT LEU 141 N ) 162.50 ( PROT LEU 141 H ) 130.00 ( PROT LEU 141 CA ) 162.50 ( PROT LEU 141 CB ) 130.00 ( PROT LEU 141 CG ) 130.00 ( PROT LEU 141 CD1 ) 130.00 ( PROT LEU 141 CD2 ) 130.00 ( PROT LEU 141 C ) 162.50 ( PROT LEU 141 O ) 162.50 ( PROT ILE 142 N ) 162.50 ( PROT ILE 142 H ) 130.00 ( PROT ILE 142 CA ) 162.50 ( PROT ILE 142 CB ) 130.00 ( PROT ILE 142 CG2 ) 130.00 ( PROT ILE 142 CG1 ) 130.00 ( PROT ILE 142 CD ) 130.00 ( PROT ILE 142 C ) 162.50 ( PROT ILE 142 O ) 162.50 ( PROT ASN 143 N ) 162.50 ( PROT ASN 143 H ) 130.00 ( PROT ASN 143 CA ) 162.50 ( PROT ASN 143 CB ) 130.00 ( PROT ASN 143 CG ) 130.00 ( PROT ASN 143 OD1 ) 130.00 ( PROT ASN 143 ND2 ) 130.00 ( PROT ASN 143 HD21 ) 130.00 ( PROT ASN 143 HD22 ) 130.00 ( PROT ASN 143 C ) 162.50 ( PROT ASN 143 O ) 162.50 ( PROT LYS 144 N ) 162.50 ( PROT LYS 144 H ) 130.00 ( PROT LYS 144 CA ) 162.50 ( PROT LYS 144 CB ) 130.00 ( PROT LYS 144 CG ) 130.00 ( PROT LYS 144 CD ) 130.00 ( PROT LYS 144 CE ) 130.00 ( PROT LYS 144 NZ ) 130.00 ( PROT LYS 144 HZ1 ) 130.00 ( PROT LYS 144 HZ2 ) 130.00 ( PROT LYS 144 HZ3 ) 130.00 ( PROT LYS 144 C ) 162.50 ( PROT LYS 144 O ) 162.50 ( PROT ASP 145 N ) 162.50 ( PROT ASP 145 H ) 130.00 ( PROT ASP 145 CA ) 162.50 ( PROT ASP 145 CB ) 130.00 ( PROT ASP 145 CG ) 130.00 ( PROT ASP 145 OD1 ) 130.00 ( PROT ASP 145 OD2 ) 130.00 ( PROT ASP 145 C ) 162.50 ( PROT ASP 145 O ) 162.50 ( PROT ILE 146 N ) 162.50 ( PROT ILE 146 H ) 130.00 ( PROT ILE 146 CA ) 162.50 ( PROT ILE 146 CB ) 130.00 ( PROT ILE 146 CG2 ) 130.00 ( PROT ILE 146 CG1 ) 130.00 ( PROT ILE 146 CD ) 130.00 ( PROT ILE 146 C ) 162.50 ( PROT ILE 146 O ) 162.50 ( PROT ARG 147 N ) 162.50 ( PROT ARG 147 H ) 130.00 ( PROT ARG 147 CA ) 162.50 ( PROT ARG 147 CB ) 130.00 ( PROT ARG 147 CG ) 130.00 ( PROT ARG 147 CD ) 130.00 ( PROT ARG 147 NE ) 130.00 ( PROT ARG 147 HE ) 130.00 ( PROT ARG 147 CZ ) 130.00 ( PROT ARG 147 NH1 ) 130.00 ( PROT ARG 147 HH11 ) 130.00 ( PROT ARG 147 HH12 ) 130.00 ( PROT ARG 147 NH2 ) 130.00 ( PROT ARG 147 HH21 ) 130.00 ( PROT ARG 147 HH22 ) 130.00 ( PROT ARG 147 C ) 162.50 ( PROT ARG 147 O ) 162.50 ( PROT CYS 148 N ) 162.50 ( PROT CYS 148 H ) 130.00 ( PROT CYS 148 CA ) 162.50 ( PROT CYS 148 CB ) 130.00 ( PROT CYS 148 SG ) 130.00 ( PROT CYS 148 C ) 162.50 ( PROT CYS 148 O ) 162.50 ( PROT LYS 149 N ) 162.50 ( PROT LYS 149 H ) 130.00 ( PROT LYS 149 CA ) 162.50 ( PROT LYS 149 CB ) 130.00 ( PROT LYS 149 CG ) 130.00 ( PROT LYS 149 CD ) 130.00 ( PROT LYS 149 CE ) 130.00 ( PROT LYS 149 NZ ) 130.00 ( PROT LYS 149 HZ1 ) 130.00 ( PROT LYS 149 HZ2 ) 130.00 ( PROT LYS 149 HZ3 ) 130.00 ( PROT LYS 149 C ) 162.50 ( PROT LYS 149 O ) 162.50 ( PROT ASP 150 N ) 162.50 ( PROT ASP 150 H ) 130.00 ( PROT ASP 150 CA ) 162.50 ( PROT ASP 150 CB ) 130.00 ( PROT ASP 150 CG ) 130.00 ( PROT ASP 150 OD1 ) 130.00 ( PROT ASP 150 OD2 ) 130.00 ( PROT ASP 150 C ) 162.50 ( PROT ASP 150 O ) 162.50 ( PROT ASP 151 N ) 162.50 ( PROT ASP 151 H ) 130.00 ( PROT ASP 151 CA ) 162.50 ( PROT ASP 151 CB ) 130.00 ( PROT ASP 151 CG ) 130.00 ( PROT ASP 151 OD1 ) 130.00 ( PROT ASP 151 OD2 ) 130.00 ( PROT ASP 151 C ) 162.50 ( PROT ASP 151 O ) 162.50 ( PROT GLU 152 N ) 162.50 ( PROT GLU 152 H ) 130.00 ( PROT GLU 152 CA ) 162.50 ( PROT GLU 152 CB ) 130.00 ( PROT GLU 152 CG ) 130.00 ( PROT GLU 152 CD ) 130.00 ( PROT GLU 152 OE1 ) 130.00 ( PROT GLU 152 OE2 ) 130.00 ( PROT GLU 152 C ) 162.50 ( PROT GLU 152 O ) 162.50 ( PROT PHE 153 N ) 162.50 ( PROT PHE 153 H ) 130.00 ( PROT PHE 153 CA ) 162.50 ( PROT PHE 153 CB ) 130.00 ( PROT PHE 153 CG ) 130.00 ( PROT PHE 153 CD1 ) 130.00 ( PROT PHE 153 CD2 ) 130.00 ( PROT PHE 153 CE1 ) 130.00 ( PROT PHE 153 CE2 ) 130.00 ( PROT PHE 153 CZ ) 130.00 ( PROT PHE 153 C ) 162.50 ( PROT PHE 153 O ) 162.50 ( PROT THR 154 N ) 162.50 ( PROT THR 154 H ) 130.00 ( PROT THR 154 CA ) 162.50 ( PROT THR 154 CB ) 130.00 ( PROT THR 154 OG1 ) 130.00 ( PROT THR 154 HG1 ) 130.00 ( PROT THR 154 CG2 ) 130.00 ( PROT THR 154 C ) 162.50 ( PROT THR 154 O ) 162.50 ( PROT HIS 155 N ) 162.50 ( PROT HIS 155 H ) 130.00 ( PROT HIS 155 CA ) 162.50 ( PROT HIS 155 CB ) 130.00 ( PROT HIS 155 CG ) 130.00 ( PROT HIS 155 ND1 ) 130.00 ( PROT HIS 155 HD1 ) 130.00 ( PROT HIS 155 CD2 ) 130.00 ( PROT HIS 155 NE2 ) 130.00 ( PROT HIS 155 CE1 ) 130.00 ( PROT HIS 155 C ) 162.50 ( PROT HIS 155 O ) 162.50 ( PROT LEU 156 N ) 162.50 ( PROT LEU 156 H ) 130.00 ( PROT LEU 156 CA ) 162.50 ( PROT LEU 156 CB ) 130.00 ( PROT LEU 156 CG ) 130.00 ( PROT LEU 156 CD1 ) 130.00 ( PROT LEU 156 CD2 ) 130.00 ( PROT LEU 156 C ) 162.50 ( PROT LEU 156 O ) 162.50 ( PROT TYR 157 N ) 162.50 ( PROT TYR 157 H ) 130.00 ( PROT TYR 157 CA ) 162.50 ( PROT TYR 157 CB ) 130.00 ( PROT TYR 157 CG ) 130.00 ( PROT TYR 157 CD1 ) 130.00 ( PROT TYR 157 CE1 ) 130.00 ( PROT TYR 157 CD2 ) 130.00 ( PROT TYR 157 CE2 ) 130.00 ( PROT TYR 157 CZ ) 130.00 ( PROT TYR 157 OH ) 130.00 ( PROT TYR 157 HH ) 130.00 ( PROT TYR 157 C ) 162.50 ( PROT TYR 157 O ) 162.50 ( PROT THR 158 N ) 162.50 ( PROT THR 158 H ) 130.00 ( PROT THR 158 CA ) 162.50 ( PROT THR 158 CB ) 130.00 ( PROT THR 158 OG1 ) 130.00 ( PROT THR 158 HG1 ) 130.00 ( PROT THR 158 CG2 ) 130.00 ( PROT THR 158 C ) 162.50 ( PROT THR 158 O ) 162.50 ( PROT LEU 159 N ) 162.50 ( PROT LEU 159 H ) 130.00 ( PROT LEU 159 CA ) 162.50 ( PROT LEU 159 CB ) 130.00 ( PROT LEU 159 CG ) 130.00 ( PROT LEU 159 CD1 ) 130.00 ( PROT LEU 159 CD2 ) 130.00 ( PROT LEU 159 C ) 162.50 ( PROT LEU 159 O ) 162.50 ( PROT ILE 160 N ) 162.50 ( PROT ILE 160 H ) 130.00 ( PROT ILE 160 CA ) 162.50 ( PROT ILE 160 CB ) 130.00 ( PROT ILE 160 CG2 ) 130.00 ( PROT ILE 160 CG1 ) 130.00 ( PROT ILE 160 CD ) 130.00 ( PROT ILE 160 C ) 162.50 ( PROT ILE 160 O ) 162.50 ( PROT VAL 161 N ) 162.50 ( PROT VAL 161 H ) 130.00 ( PROT VAL 161 CA ) 162.50 ( PROT VAL 161 CB ) 130.00 ( PROT VAL 161 CG1 ) 130.00 ( PROT VAL 161 CG2 ) 130.00 ( PROT VAL 161 C ) 162.50 ( PROT VAL 161 O ) 162.50 ( PROT ARG 162 N ) 162.50 ( PROT ARG 162 H ) 130.00 ( PROT ARG 162 CA ) 162.50 ( PROT ARG 162 CB ) 130.00 ( PROT ARG 162 CG ) 130.00 ( PROT ARG 162 CD ) 130.00 ( PROT ARG 162 NE ) 130.00 ( PROT ARG 162 HE ) 130.00 ( PROT ARG 162 CZ ) 130.00 ( PROT ARG 162 NH1 ) 130.00 ( PROT ARG 162 HH11 ) 130.00 ( PROT ARG 162 HH12 ) 130.00 ( PROT ARG 162 NH2 ) 130.00 ( PROT ARG 162 HH21 ) 130.00 ( PROT ARG 162 HH22 ) 130.00 ( PROT ARG 162 C ) 162.50 ( PROT ARG 162 O ) 162.50 ( PROT PRO 163 N ) 162.50 ( PROT PRO 163 CD ) 130.00 ( PROT PRO 163 CA ) 162.50 ( PROT PRO 163 CB ) 130.00 ( PROT PRO 163 CG ) 130.00 ( PROT PRO 163 C ) 162.50 ( PROT PRO 163 O ) 162.50 ( PROT ASP 164 N ) 162.50 ( PROT ASP 164 H ) 130.00 ( PROT ASP 164 CA ) 162.50 ( PROT ASP 164 CB ) 130.00 ( PROT ASP 164 CG ) 130.00 ( PROT ASP 164 OD1 ) 130.00 ( PROT ASP 164 OD2 ) 130.00 ( PROT ASP 164 C ) 162.50 ( PROT ASP 164 O ) 162.50 ( PROT ASN 165 N ) 162.50 ( PROT ASN 165 H ) 130.00 ( PROT ASN 165 CA ) 162.50 ( PROT ASN 165 CB ) 130.00 ( PROT ASN 165 CG ) 130.00 ( PROT ASN 165 OD1 ) 130.00 ( PROT ASN 165 ND2 ) 130.00 ( PROT ASN 165 HD21 ) 130.00 ( PROT ASN 165 HD22 ) 130.00 ( PROT ASN 165 C ) 162.50 ( PROT ASN 165 O ) 162.50 ( PROT THR 166 N ) 162.50 ( PROT THR 166 H ) 130.00 ( PROT THR 166 CA ) 162.50 ( PROT THR 166 CB ) 130.00 ( PROT THR 166 OG1 ) 130.00 ( PROT THR 166 HG1 ) 130.00 ( PROT THR 166 CG2 ) 130.00 ( PROT THR 166 C ) 162.50 ( PROT THR 166 O ) 162.50 ( PROT TYR 167 N ) 162.50 ( PROT TYR 167 H ) 130.00 ( PROT TYR 167 CA ) 162.50 ( PROT TYR 167 CB ) 130.00 ( PROT TYR 167 CG ) 130.00 ( PROT TYR 167 CD1 ) 130.00 ( PROT TYR 167 CE1 ) 130.00 ( PROT TYR 167 CD2 ) 130.00 ( PROT TYR 167 CE2 ) 130.00 ( PROT TYR 167 CZ ) 130.00 ( PROT TYR 167 OH ) 130.00 ( PROT TYR 167 HH ) 130.00 ( PROT TYR 167 C ) 162.50 ( PROT TYR 167 O ) 162.50 ( PROT GLU 168 N ) 162.50 ( PROT GLU 168 H ) 130.00 ( PROT GLU 168 CA ) 162.50 ( PROT GLU 168 CB ) 130.00 ( PROT GLU 168 CG ) 130.00 ( PROT GLU 168 CD ) 130.00 ( PROT GLU 168 OE1 ) 130.00 ( PROT GLU 168 OE2 ) 130.00 ( PROT GLU 168 C ) 162.50 ( PROT GLU 168 O ) 162.50 ( PROT VAL 169 N ) 162.50 ( PROT VAL 169 H ) 130.00 ( PROT VAL 169 CA ) 162.50 ( PROT VAL 169 CB ) 130.00 ( PROT VAL 169 CG1 ) 130.00 ( PROT VAL 169 CG2 ) 130.00 ( PROT VAL 169 C ) 162.50 ( PROT VAL 169 O ) 162.50 ( PROT LYS 170 N ) 162.50 ( PROT LYS 170 H ) 130.00 ( PROT LYS 170 CA ) 162.50 ( PROT LYS 170 CB ) 130.00 ( PROT LYS 170 CG ) 130.00 ( PROT LYS 170 CD ) 130.00 ( PROT LYS 170 CE ) 130.00 ( PROT LYS 170 NZ ) 130.00 ( PROT LYS 170 HZ1 ) 130.00 ( PROT LYS 170 HZ2 ) 130.00 ( PROT LYS 170 HZ3 ) 130.00 ( PROT LYS 170 C ) 162.50 ( PROT LYS 170 O ) 162.50 ( PROT ILE 171 N ) 162.50 ( PROT ILE 171 H ) 130.00 ( PROT ILE 171 CA ) 162.50 ( PROT ILE 171 CB ) 130.00 ( PROT ILE 171 CG2 ) 130.00 ( PROT ILE 171 CG1 ) 130.00 ( PROT ILE 171 CD ) 130.00 ( PROT ILE 171 C ) 162.50 ( PROT ILE 171 O ) 162.50 ( PROT ASP 172 N ) 162.50 ( PROT ASP 172 H ) 130.00 ( PROT ASP 172 CA ) 162.50 ( PROT ASP 172 CB ) 130.00 ( PROT ASP 172 CG ) 130.00 ( PROT ASP 172 OD1 ) 130.00 ( PROT ASP 172 OD2 ) 130.00 ( PROT ASP 172 C ) 162.50 ( PROT ASP 172 O ) 162.50 ( PROT ASN 173 N ) 162.50 ( PROT ASN 173 H ) 130.00 ( PROT ASN 173 CA ) 162.50 ( PROT ASN 173 CB ) 130.00 ( PROT ASN 173 CG ) 130.00 ( PROT ASN 173 OD1 ) 130.00 ( PROT ASN 173 ND2 ) 130.00 ( PROT ASN 173 HD21 ) 130.00 ( PROT ASN 173 HD22 ) 130.00 ( PROT ASN 173 C ) 162.50 ( PROT ASN 173 O ) 162.50 ( PROT SER 174 N ) 162.50 ( PROT SER 174 H ) 130.00 ( PROT SER 174 CA ) 162.50 ( PROT SER 174 CB ) 130.00 ( PROT SER 174 OG ) 130.00 ( PROT SER 174 HG ) 130.00 ( PROT SER 174 C ) 162.50 ( PROT SER 174 O ) 162.50 ( PROT GLN 175 N ) 162.50 ( PROT GLN 175 H ) 130.00 ( PROT GLN 175 CA ) 162.50 ( PROT GLN 175 CB ) 130.00 ( PROT GLN 175 CG ) 130.00 ( PROT GLN 175 CD ) 130.00 ( PROT GLN 175 OE1 ) 130.00 ( PROT GLN 175 NE2 ) 130.00 ( PROT GLN 175 HE21 ) 130.00 ( PROT GLN 175 HE22 ) 130.00 ( PROT GLN 175 C ) 162.50 ( PROT GLN 175 O ) 162.50 ( PROT VAL 176 N ) 162.50 ( PROT VAL 176 H ) 130.00 ( PROT VAL 176 CA ) 162.50 ( PROT VAL 176 CB ) 130.00 ( PROT VAL 176 CG1 ) 130.00 ( PROT VAL 176 CG2 ) 130.00 ( PROT VAL 176 C ) 162.50 ( PROT VAL 176 O ) 162.50 ( PROT GLU 177 N ) 162.50 ( PROT GLU 177 H ) 130.00 ( PROT GLU 177 CA ) 162.50 ( PROT GLU 177 CB ) 130.00 ( PROT GLU 177 CG ) 130.00 ( PROT GLU 177 CD ) 130.00 ( PROT GLU 177 OE1 ) 130.00 ( PROT GLU 177 OE2 ) 130.00 ( PROT GLU 177 C ) 162.50 ( PROT GLU 177 O ) 162.50 ( PROT SER 178 N ) 162.50 ( PROT SER 178 H ) 130.00 ( PROT SER 178 CA ) 162.50 ( PROT SER 178 CB ) 130.00 ( PROT SER 178 OG ) 130.00 ( PROT SER 178 HG ) 130.00 ( PROT SER 178 C ) 162.50 ( PROT SER 178 O ) 162.50 ( PROT GLY 179 N ) 162.50 ( PROT GLY 179 H ) 130.00 ( PROT GLY 179 CA ) 162.50 ( PROT GLY 179 C ) 162.50 ( PROT GLY 179 O ) 162.50 ( PROT SER 180 N ) 162.50 ( PROT SER 180 H ) 130.00 ( PROT SER 180 CA ) 162.50 ( PROT SER 180 CB ) 130.00 ( PROT SER 180 OG ) 130.00 ( PROT SER 180 HG ) 130.00 ( PROT SER 180 C ) 162.50 ( PROT SER 180 O ) 162.50 ( PROT LEU 181 N ) 162.50 ( PROT LEU 181 H ) 130.00 ( PROT LEU 181 CA ) 162.50 ( PROT LEU 181 CB ) 130.00 ( PROT LEU 181 CG ) 130.00 ( PROT LEU 181 CD1 ) 130.00 ( PROT LEU 181 CD2 ) 130.00 ( PROT LEU 181 C ) 162.50 ( PROT LEU 181 O ) 162.50 ( PROT GLU 182 N ) 162.50 ( PROT GLU 182 H ) 130.00 ( PROT GLU 182 CA ) 162.50 ( PROT GLU 182 CB ) 130.00 ( PROT GLU 182 CG ) 130.00 ( PROT GLU 182 CD ) 130.00 ( PROT GLU 182 OE1 ) 130.00 ( PROT GLU 182 OE2 ) 130.00 ( PROT GLU 182 C ) 162.50 ( PROT GLU 182 O ) 162.50 ( PROT ASP 183 N ) 162.50 ( PROT ASP 183 H ) 130.00 ( PROT ASP 183 CA ) 162.50 ( PROT ASP 183 CB ) 130.00 ( PROT ASP 183 CG ) 130.00 ( PROT ASP 183 OD1 ) 130.00 ( PROT ASP 183 OD2 ) 130.00 ( PROT ASP 183 C ) 162.50 ( PROT ASP 183 O ) 162.50 ( PROT ASP 184 N ) 162.50 ( PROT ASP 184 H ) 130.00 ( PROT ASP 184 CA ) 162.50 ( PROT ASP 184 CB ) 130.00 ( PROT ASP 184 CG ) 130.00 ( PROT ASP 184 OD1 ) 130.00 ( PROT ASP 184 OD2 ) 130.00 ( PROT ASP 184 C ) 162.50 ( PROT ASP 184 O ) 162.50 ( PROT TRP 185 N ) 162.50 ( PROT TRP 185 H ) 130.00 ( PROT TRP 185 CA ) 162.50 ( PROT TRP 185 CB ) 130.00 ( PROT TRP 185 CG ) 130.00 ( PROT TRP 185 CD2 ) 130.00 ( PROT TRP 185 CE2 ) 130.00 ( PROT TRP 185 CE3 ) 130.00 ( PROT TRP 185 CD1 ) 130.00 ( PROT TRP 185 NE1 ) 130.00 ( PROT TRP 185 HE1 ) 130.00 ( PROT TRP 185 CZ2 ) 130.00 ( PROT TRP 185 CZ3 ) 130.00 ( PROT TRP 185 CH2 ) 130.00 ( PROT TRP 185 C ) 162.50 ( PROT TRP 185 O ) 162.50 ( PROT ASP 186 N ) 162.50 ( PROT ASP 186 H ) 130.00 ( PROT ASP 186 CA ) 162.50 ( PROT ASP 186 CB ) 130.00 ( PROT ASP 186 CG ) 130.00 ( PROT ASP 186 OD1 ) 130.00 ( PROT ASP 186 OD2 ) 130.00 ( PROT ASP 186 C ) 162.50 ( PROT ASP 186 O ) 162.50 ( PROT PHE 187 N ) 162.50 ( PROT PHE 187 H ) 130.00 ( PROT PHE 187 CA ) 162.50 ( PROT PHE 187 CB ) 130.00 ( PROT PHE 187 CG ) 130.00 ( PROT PHE 187 CD1 ) 130.00 ( PROT PHE 187 CD2 ) 130.00 ( PROT PHE 187 CE1 ) 130.00 ( PROT PHE 187 CE2 ) 130.00 ( PROT PHE 187 CZ ) 130.00 ( PROT PHE 187 C ) 162.50 ( PROT PHE 187 O ) 162.50 ( PROT PRO 188 N ) 162.50 ( PROT PRO 188 CD ) 130.00 ( PROT PRO 188 CA ) 162.50 ( PROT PRO 188 CB ) 130.00 ( PROT PRO 188 CG ) 130.00 ( PROT PRO 188 C ) 162.50 ( PROT PRO 188 O ) 162.50 ( PROT SER 189 N ) 162.50 ( PROT SER 189 H ) 130.00 ( PROT SER 189 CA ) 162.50 ( PROT SER 189 CB ) 130.00 ( PROT SER 189 OG ) 130.00 ( PROT SER 189 HG ) 130.00 ( PROT SER 189 C ) 162.50 ( PROT SER 189 O ) 162.50 ( PROT ILE 190 N ) 162.50 ( PROT ILE 190 H ) 130.00 ( PROT ILE 190 CA ) 162.50 ( PROT ILE 190 CB ) 130.00 ( PROT ILE 190 CG2 ) 130.00 ( PROT ILE 190 CG1 ) 130.00 ( PROT ILE 190 CD ) 130.00 ( PROT ILE 190 C ) 162.50 ( PROT ILE 190 O ) 162.50 ( PROT TYR 191 N ) 162.50 ( PROT TYR 191 H ) 130.00 ( PROT TYR 191 CA ) 162.50 ( PROT TYR 191 CB ) 130.00 ( PROT TYR 191 CG ) 130.00 ( PROT TYR 191 CD1 ) 130.00 ( PROT TYR 191 CE1 ) 130.00 ( PROT TYR 191 CD2 ) 130.00 ( PROT TYR 191 CE2 ) 130.00 ( PROT TYR 191 CZ ) 130.00 ( PROT TYR 191 OH ) 130.00 ( PROT TYR 191 HH ) 130.00 ( PROT TYR 191 C ) 162.50 ( PROT TYR 191 O ) 162.50 ( PROT ALA 192 N ) 162.50 ( PROT ALA 192 H ) 130.00 ( PROT ALA 192 CA ) 162.50 ( PROT ALA 192 CB ) 130.00 ( PROT ALA 192 C ) 162.50 ( PROT ALA 192 O ) 162.50 ( PROT TYR 193 N ) 162.50 ( PROT TYR 193 H ) 130.00 ( PROT TYR 193 CA ) 162.50 ( PROT TYR 193 CB ) 130.00 ( PROT TYR 193 CG ) 130.00 ( PROT TYR 193 CD1 ) 130.00 ( PROT TYR 193 CE1 ) 130.00 ( PROT TYR 193 CD2 ) 130.00 ( PROT TYR 193 CE2 ) 130.00 ( PROT TYR 193 CZ ) 130.00 ( PROT TYR 193 OH ) 130.00 ( PROT TYR 193 HH ) 130.00 ( PROT TYR 193 C ) 162.50 ( PROT TYR 193 O ) 162.50 ( PROT ASP 194 N ) 162.50 ( PROT ASP 194 H ) 130.00 ( PROT ASP 194 CA ) 162.50 ( PROT ASP 194 CB ) 130.00 ( PROT ASP 194 CG ) 130.00 ( PROT ASP 194 OD1 ) 130.00 ( PROT ASP 194 OD2 ) 130.00 ( PROT ASP 194 C ) 162.50 ( PROT ASP 194 O ) 162.50 ( PROT ASN 195 N ) 162.50 ( PROT ASN 195 H ) 130.00 ( PROT ASN 195 CA ) 162.50 ( PROT ASN 195 CB ) 130.00 ( PROT ASN 195 CG ) 130.00 ( PROT ASN 195 OD1 ) 130.00 ( PROT ASN 195 ND2 ) 130.00 ( PROT ASN 195 HD21 ) 130.00 ( PROT ASN 195 HD22 ) 130.00 ( PROT ASN 195 C ) 162.50 ( PROT ASN 195 O ) 162.50 ( PROT PHE 196 N ) 162.50 ( PROT PHE 196 H ) 130.00 ( PROT PHE 196 CA ) 162.50 ( PROT PHE 196 CB ) 130.00 ( PROT PHE 196 CG ) 130.00 ( PROT PHE 196 CD1 ) 130.00 ( PROT PHE 196 CD2 ) 130.00 ( PROT PHE 196 CE1 ) 130.00 ( PROT PHE 196 CE2 ) 130.00 ( PROT PHE 196 CZ ) 130.00 ( PROT PHE 196 C ) 162.50 ( PROT PHE 196 O ) 162.50 ( PROT GLY 197 N ) 162.50 ( PROT GLY 197 H ) 130.00 ( PROT GLY 197 CA ) 162.50 ( PROT GLY 197 C ) 162.50 ( PROT GLY 197 O ) 162.50 ( PROT VAL 198 N ) 162.50 ( PROT VAL 198 H ) 130.00 ( PROT VAL 198 CA ) 162.50 ( PROT VAL 198 CB ) 130.00 ( PROT VAL 198 CG1 ) 130.00 ( PROT VAL 198 CG2 ) 130.00 ( PROT VAL 198 C ) 162.50 ( PROT VAL 198 O ) 162.50 ( PROT LEU 199 N ) 162.50 ( PROT LEU 199 H ) 130.00 ( PROT LEU 199 CA ) 162.50 ( PROT LEU 199 CB ) 130.00 ( PROT LEU 199 CG ) 130.00 ( PROT LEU 199 CD1 ) 130.00 ( PROT LEU 199 CD2 ) 130.00 ( PROT LEU 199 C ) 162.50 ( PROT LEU 199 O ) 162.50 ( PROT GLY 200 N ) 162.50 ( PROT GLY 200 H ) 130.00 ( PROT GLY 200 CA ) 162.50 ( PROT GLY 200 C ) 162.50 ( PROT GLY 200 O ) 162.50 ( PROT LEU 201 N ) 162.50 ( PROT LEU 201 H ) 130.00 ( PROT LEU 201 CA ) 162.50 ( PROT LEU 201 CB ) 130.00 ( PROT LEU 201 CG ) 130.00 ( PROT LEU 201 CD1 ) 130.00 ( PROT LEU 201 CD2 ) 130.00 ( PROT LEU 201 C ) 162.50 ( PROT LEU 201 O ) 162.50 ( PROT ASP 202 N ) 162.50 ( PROT ASP 202 H ) 130.00 ( PROT ASP 202 CA ) 162.50 ( PROT ASP 202 CB ) 130.00 ( PROT ASP 202 CG ) 130.00 ( PROT ASP 202 OD1 ) 130.00 ( PROT ASP 202 OD2 ) 130.00 ( PROT ASP 202 C ) 162.50 ( PROT ASP 202 O ) 162.50 ( PROT LEU 203 N ) 162.50 ( PROT LEU 203 H ) 130.00 ( PROT LEU 203 CA ) 162.50 ( PROT LEU 203 CB ) 130.00 ( PROT LEU 203 CG ) 130.00 ( PROT LEU 203 CD1 ) 130.00 ( PROT LEU 203 CD2 ) 130.00 ( PROT LEU 203 C ) 162.50 ( PROT LEU 203 O ) 162.50 ( PROT TRP 204 N ) 162.50 ( PROT TRP 204 H ) 130.00 ( PROT TRP 204 CA ) 162.50 ( PROT TRP 204 CB ) 130.00 ( PROT TRP 204 CG ) 130.00 ( PROT TRP 204 CD2 ) 130.00 ( PROT TRP 204 CE2 ) 130.00 ( PROT TRP 204 CE3 ) 130.00 ( PROT TRP 204 CD1 ) 130.00 ( PROT TRP 204 NE1 ) 130.00 ( PROT TRP 204 HE1 ) 130.00 ( PROT TRP 204 CZ2 ) 130.00 ( PROT TRP 204 CZ3 ) 130.00 ( PROT TRP 204 CH2 ) 130.00 ( PROT TRP 204 C ) 162.50 ( PROT TRP 204 O ) 162.50 ( PROT GLN 205 N ) 162.50 ( PROT GLN 205 H ) 130.00 ( PROT GLN 205 CA ) 162.50 ( PROT GLN 205 CB ) 130.00 ( PROT GLN 205 CG ) 130.00 ( PROT GLN 205 CD ) 130.00 ( PROT GLN 205 OE1 ) 130.00 ( PROT GLN 205 NE2 ) 130.00 ( PROT GLN 205 HE21 ) 130.00 ( PROT GLN 205 HE22 ) 130.00 ( PROT GLN 205 C ) 162.50 ( PROT GLN 205 O ) 162.50 ( PROT VAL 206 N ) 162.50 ( PROT VAL 206 H ) 130.00 ( PROT VAL 206 CA ) 162.50 ( PROT VAL 206 CB ) 130.00 ( PROT VAL 206 CG1 ) 130.00 ( PROT VAL 206 CG2 ) 130.00 ( PROT VAL 206 C ) 162.50 ( PROT VAL 206 O ) 162.50 ( PROT LYS 207 N ) 162.50 ( PROT LYS 207 H ) 130.00 ( PROT LYS 207 CA ) 162.50 ( PROT LYS 207 CB ) 130.00 ( PROT LYS 207 CG ) 130.00 ( PROT LYS 207 CD ) 130.00 ( PROT LYS 207 CE ) 130.00 ( PROT LYS 207 NZ ) 130.00 ( PROT LYS 207 HZ1 ) 130.00 ( PROT LYS 207 HZ2 ) 130.00 ( PROT LYS 207 HZ3 ) 130.00 ( PROT LYS 207 C ) 162.50 ( PROT LYS 207 O ) 162.50 ( PROT SER 208 N ) 162.50 ( PROT SER 208 H ) 130.00 ( PROT SER 208 CA ) 162.50 ( PROT SER 208 CB ) 130.00 ( PROT SER 208 OG ) 130.00 ( PROT SER 208 HG ) 130.00 ( PROT SER 208 C ) 162.50 ( PROT SER 208 O ) 162.50 ( PROT GLY 209 N ) 162.50 ( PROT GLY 209 H ) 130.00 ( PROT GLY 209 CA ) 162.50 ( PROT GLY 209 C ) 162.50 ( PROT GLY 209 O ) 162.50 ( PROT THR 210 N ) 162.50 ( PROT THR 210 H ) 130.00 ( PROT THR 210 CA ) 162.50 ( PROT THR 210 CB ) 130.00 ( PROT THR 210 OG1 ) 130.00 ( PROT THR 210 HG1 ) 130.00 ( PROT THR 210 CG2 ) 130.00 ( PROT THR 210 C ) 162.50 ( PROT THR 210 O ) 162.50 ( PROT ILE 211 N ) 162.50 ( PROT ILE 211 H ) 130.00 ( PROT ILE 211 CA ) 162.50 ( PROT ILE 211 CB ) 130.00 ( PROT ILE 211 CG2 ) 130.00 ( PROT ILE 211 CG1 ) 130.00 ( PROT ILE 211 CD ) 130.00 ( PROT ILE 211 C ) 162.50 ( PROT ILE 211 O ) 162.50 ( PROT PHE 212 N ) 162.50 ( PROT PHE 212 H ) 130.00 ( PROT PHE 212 CA ) 162.50 ( PROT PHE 212 CB ) 130.00 ( PROT PHE 212 CG ) 130.00 ( PROT PHE 212 CD1 ) 130.00 ( PROT PHE 212 CD2 ) 130.00 ( PROT PHE 212 CE1 ) 130.00 ( PROT PHE 212 CE2 ) 130.00 ( PROT PHE 212 CZ ) 130.00 ( PROT PHE 212 C ) 162.50 ( PROT PHE 212 O ) 162.50 ( PROT ASP 213 N ) 162.50 ( PROT ASP 213 H ) 130.00 ( PROT ASP 213 CA ) 162.50 ( PROT ASP 213 CB ) 130.00 ( PROT ASP 213 CG ) 130.00 ( PROT ASP 213 OD1 ) 130.00 ( PROT ASP 213 OD2 ) 130.00 ( PROT ASP 213 C ) 162.50 ( PROT ASP 213 O ) 162.50 ( PROT ASN 214 N ) 162.50 ( PROT ASN 214 H ) 130.00 ( PROT ASN 214 CA ) 162.50 ( PROT ASN 214 CB ) 130.00 ( PROT ASN 214 CG ) 130.00 ( PROT ASN 214 OD1 ) 130.00 ( PROT ASN 214 ND2 ) 130.00 ( PROT ASN 214 HD21 ) 130.00 ( PROT ASN 214 HD22 ) 130.00 ( PROT ASN 214 C ) 162.50 ( PROT ASN 214 O ) 162.50 ( PROT PHE 215 N ) 162.50 ( PROT PHE 215 H ) 130.00 ( PROT PHE 215 CA ) 162.50 ( PROT PHE 215 CB ) 130.00 ( PROT PHE 215 CG ) 130.00 ( PROT PHE 215 CD1 ) 130.00 ( PROT PHE 215 CD2 ) 130.00 ( PROT PHE 215 CE1 ) 130.00 ( PROT PHE 215 CE2 ) 130.00 ( PROT PHE 215 CZ ) 130.00 ( PROT PHE 215 C ) 162.50 ( PROT PHE 215 O ) 162.50 ( PROT LEU 216 N ) 162.50 ( PROT LEU 216 H ) 130.00 ( PROT LEU 216 CA ) 162.50 ( PROT LEU 216 CB ) 130.00 ( PROT LEU 216 CG ) 130.00 ( PROT LEU 216 CD1 ) 130.00 ( PROT LEU 216 CD2 ) 130.00 ( PROT LEU 216 C ) 162.50 ( PROT LEU 216 O ) 162.50 ( PROT ILE 217 N ) 162.50 ( PROT ILE 217 H ) 130.00 ( PROT ILE 217 CA ) 162.50 ( PROT ILE 217 CB ) 130.00 ( PROT ILE 217 CG2 ) 130.00 ( PROT ILE 217 CG1 ) 130.00 ( PROT ILE 217 CD ) 130.00 ( PROT ILE 217 C ) 162.50 ( PROT ILE 217 O ) 162.50 ( PROT THR 218 N ) 162.50 ( PROT THR 218 H ) 130.00 ( PROT THR 218 CA ) 162.50 ( PROT THR 218 CB ) 130.00 ( PROT THR 218 OG1 ) 130.00 ( PROT THR 218 HG1 ) 130.00 ( PROT THR 218 CG2 ) 130.00 ( PROT THR 218 C ) 162.50 ( PROT THR 218 O ) 162.50 ( PROT ASN 219 N ) 162.50 ( PROT ASN 219 H ) 130.00 ( PROT ASN 219 CA ) 162.50 ( PROT ASN 219 CB ) 130.00 ( PROT ASN 219 CG ) 130.00 ( PROT ASN 219 OD1 ) 130.00 ( PROT ASN 219 ND2 ) 130.00 ( PROT ASN 219 HD21 ) 130.00 ( PROT ASN 219 HD22 ) 130.00 ( PROT ASN 219 C ) 162.50 ( PROT ASN 219 O ) 162.50 ( PROT ASP 220 N ) 162.50 ( PROT ASP 220 H ) 130.00 ( PROT ASP 220 CA ) 162.50 ( PROT ASP 220 CB ) 130.00 ( PROT ASP 220 CG ) 130.00 ( PROT ASP 220 OD1 ) 130.00 ( PROT ASP 220 OD2 ) 130.00 ( PROT ASP 220 C ) 162.50 ( PROT ASP 220 O ) 162.50 ( PROT GLU 221 N ) 162.50 ( PROT GLU 221 H ) 130.00 ( PROT GLU 221 CA ) 162.50 ( PROT GLU 221 CB ) 130.00 ( PROT GLU 221 CG ) 130.00 ( PROT GLU 221 CD ) 130.00 ( PROT GLU 221 OE1 ) 130.00 ( PROT GLU 221 OE2 ) 130.00 ( PROT GLU 221 C ) 162.50 ( PROT GLU 221 O ) 162.50 ( PROT ALA 222 N ) 162.50 ( PROT ALA 222 H ) 130.00 ( PROT ALA 222 CA ) 162.50 ( PROT ALA 222 CB ) 130.00 ( PROT ALA 222 C ) 162.50 ( PROT ALA 222 O ) 162.50 ( PROT TYR 223 N ) 162.50 ( PROT TYR 223 H ) 130.00 ( PROT TYR 223 CA ) 162.50 ( PROT TYR 223 CB ) 130.00 ( PROT TYR 223 CG ) 130.00 ( PROT TYR 223 CD1 ) 130.00 ( PROT TYR 223 CE1 ) 130.00 ( PROT TYR 223 CD2 ) 130.00 ( PROT TYR 223 CE2 ) 130.00 ( PROT TYR 223 CZ ) 130.00 ( PROT TYR 223 OH ) 130.00 ( PROT TYR 223 HH ) 130.00 ( PROT TYR 223 C ) 162.50 ( PROT TYR 223 O ) 162.50 ( PROT ALA 224 N ) 162.50 ( PROT ALA 224 H ) 130.00 ( PROT ALA 224 CA ) 162.50 ( PROT ALA 224 CB ) 130.00 ( PROT ALA 224 C ) 162.50 ( PROT ALA 224 O ) 162.50 ( PROT GLU 225 N ) 162.50 ( PROT GLU 225 H ) 130.00 ( PROT GLU 225 CA ) 162.50 ( PROT GLU 225 CB ) 130.00 ( PROT GLU 225 CG ) 130.00 ( PROT GLU 225 CD ) 130.00 ( PROT GLU 225 OE1 ) 130.00 ( PROT GLU 225 OE2 ) 130.00 ( PROT GLU 225 C ) 162.50 ( PROT GLU 225 O ) 162.50 ( PROT GLU 226 N ) 162.50 ( PROT GLU 226 H ) 130.00 ( PROT GLU 226 CA ) 162.50 ( PROT GLU 226 CB ) 130.00 ( PROT GLU 226 CG ) 130.00 ( PROT GLU 226 CD ) 130.00 ( PROT GLU 226 OE1 ) 130.00 ( PROT GLU 226 OE2 ) 130.00 ( PROT GLU 226 C ) 162.50 ( PROT GLU 226 O ) 162.50 ( PROT PHE 227 N ) 162.50 ( PROT PHE 227 H ) 130.00 ( PROT PHE 227 CA ) 162.50 ( PROT PHE 227 CB ) 130.00 ( PROT PHE 227 CG ) 130.00 ( PROT PHE 227 CD1 ) 130.00 ( PROT PHE 227 CD2 ) 130.00 ( PROT PHE 227 CE1 ) 130.00 ( PROT PHE 227 CE2 ) 130.00 ( PROT PHE 227 CZ ) 130.00 ( PROT PHE 227 C ) 162.50 ( PROT PHE 227 O ) 162.50 ( PROT GLY 228 N ) 162.50 ( PROT GLY 228 H ) 130.00 ( PROT GLY 228 CA ) 162.50 ( PROT GLY 228 C ) 162.50 ( PROT GLY 228 O ) 162.50 ( PROT ASN 229 N ) 162.50 ( PROT ASN 229 H ) 130.00 ( PROT ASN 229 CA ) 162.50 ( PROT ASN 229 CB ) 130.00 ( PROT ASN 229 CG ) 130.00 ( PROT ASN 229 OD1 ) 130.00 ( PROT ASN 229 ND2 ) 130.00 ( PROT ASN 229 HD21 ) 130.00 ( PROT ASN 229 HD22 ) 130.00 ( PROT ASN 229 C ) 162.50 ( PROT ASN 229 O ) 162.50 ( PROT GLU 230 N ) 162.50 ( PROT GLU 230 H ) 130.00 ( PROT GLU 230 CA ) 162.50 ( PROT GLU 230 CB ) 130.00 ( PROT GLU 230 CG ) 130.00 ( PROT GLU 230 CD ) 130.00 ( PROT GLU 230 OE1 ) 130.00 ( PROT GLU 230 OE2 ) 130.00 ( PROT GLU 230 C ) 162.50 ( PROT GLU 230 O ) 162.50 ( PROT THR 231 N ) 162.50 ( PROT THR 231 H ) 130.00 ( PROT THR 231 CA ) 162.50 ( PROT THR 231 CB ) 130.00 ( PROT THR 231 OG1 ) 130.00 ( PROT THR 231 HG1 ) 130.00 ( PROT THR 231 CG2 ) 130.00 ( PROT THR 231 C ) 162.50 ( PROT THR 231 O ) 162.50 ( PROT TRP 232 N ) 162.50 ( PROT TRP 232 H ) 130.00 ( PROT TRP 232 CA ) 162.50 ( PROT TRP 232 CB ) 130.00 ( PROT TRP 232 CG ) 130.00 ( PROT TRP 232 CD2 ) 130.00 ( PROT TRP 232 CE2 ) 130.00 ( PROT TRP 232 CE3 ) 130.00 ( PROT TRP 232 CD1 ) 130.00 ( PROT TRP 232 NE1 ) 130.00 ( PROT TRP 232 HE1 ) 130.00 ( PROT TRP 232 CZ2 ) 130.00 ( PROT TRP 232 CZ3 ) 130.00 ( PROT TRP 232 CH2 ) 130.00 ( PROT TRP 232 C ) 162.50 ( PROT TRP 232 O ) 162.50 ( PROT GLY 233 N ) 162.50 ( PROT GLY 233 H ) 130.00 ( PROT GLY 233 CA ) 162.50 ( PROT GLY 233 C ) 162.50 ( PROT GLY 233 O ) 162.50 ( PROT VAL 234 N ) 162.50 ( PROT VAL 234 H ) 130.00 ( PROT VAL 234 CA ) 162.50 ( PROT VAL 234 CB ) 130.00 ( PROT VAL 234 CG1 ) 130.00 ( PROT VAL 234 CG2 ) 130.00 ( PROT VAL 234 C ) 162.50 ( PROT VAL 234 O ) 162.50 ( PROT THR 235 N ) 162.50 ( PROT THR 235 H ) 130.00 ( PROT THR 235 CA ) 162.50 ( PROT THR 235 CB ) 130.00 ( PROT THR 235 OG1 ) 130.00 ( PROT THR 235 HG1 ) 130.00 ( PROT THR 235 CG2 ) 130.00 ( PROT THR 235 C ) 162.50 ( PROT THR 235 O ) 162.50 ( PROT LYS 236 N ) 162.50 ( PROT LYS 236 H ) 130.00 ( PROT LYS 236 CA ) 162.50 ( PROT LYS 236 CB ) 130.00 ( PROT LYS 236 CG ) 130.00 ( PROT LYS 236 CD ) 130.00 ( PROT LYS 236 CE ) 130.00 ( PROT LYS 236 NZ ) 130.00 ( PROT LYS 236 HZ1 ) 130.00 ( PROT LYS 236 HZ2 ) 130.00 ( PROT LYS 236 HZ3 ) 130.00 ( PROT LYS 236 C ) 162.50 ( PROT LYS 236 O ) 162.50 ( PROT ALA 237 N ) 162.50 ( PROT ALA 237 H ) 130.00 ( PROT ALA 237 CA ) 162.50 ( PROT ALA 237 CB ) 130.00 ( PROT ALA 237 C ) 162.50 ( PROT ALA 237 O ) 162.50 ( PROT ALA 238 N ) 162.50 ( PROT ALA 238 H ) 130.00 ( PROT ALA 238 CA ) 162.50 ( PROT ALA 238 CB ) 130.00 ( PROT ALA 238 C ) 162.50 ( PROT ALA 238 O ) 162.50 ( PROT GLU 239 N ) 162.50 ( PROT GLU 239 H ) 130.00 ( PROT GLU 239 CA ) 162.50 ( PROT GLU 239 CB ) 130.00 ( PROT GLU 239 CG ) 130.00 ( PROT GLU 239 CD ) 130.00 ( PROT GLU 239 OE1 ) 130.00 ( PROT GLU 239 OE2 ) 130.00 ( PROT GLU 239 C ) 162.50 ( PROT GLU 239 O ) 162.50 ( PROT LYS 240 N ) 162.50 ( PROT LYS 240 H ) 130.00 ( PROT LYS 240 CA ) 162.50 ( PROT LYS 240 CB ) 130.00 ( PROT LYS 240 CG ) 130.00 ( PROT LYS 240 CD ) 130.00 ( PROT LYS 240 CE ) 130.00 ( PROT LYS 240 NZ ) 130.00 ( PROT LYS 240 HZ1 ) 130.00 ( PROT LYS 240 HZ2 ) 130.00 ( PROT LYS 240 HZ3 ) 130.00 ( PROT LYS 240 C ) 162.50 ( PROT LYS 240 O ) 162.50 ( PROT GLN 241 N ) 162.50 ( PROT GLN 241 H ) 130.00 ( PROT GLN 241 CA ) 162.50 ( PROT GLN 241 CB ) 130.00 ( PROT GLN 241 CG ) 130.00 ( PROT GLN 241 CD ) 130.00 ( PROT GLN 241 OE1 ) 130.00 ( PROT GLN 241 NE2 ) 130.00 ( PROT GLN 241 HE21 ) 130.00 ( PROT GLN 241 HE22 ) 130.00 ( PROT GLN 241 C ) 162.50 ( PROT GLN 241 O ) 162.50 ( PROT MET 242 N ) 162.50 ( PROT MET 242 H ) 130.00 ( PROT MET 242 CA ) 162.50 ( PROT MET 242 CB ) 130.00 ( PROT MET 242 CG ) 130.00 ( PROT MET 242 SD ) 130.00 ( PROT MET 242 CE ) 130.00 ( PROT MET 242 C ) 162.50 ( PROT MET 242 O ) 162.50 ( PROT LYS 243 N ) 162.50 ( PROT LYS 243 H ) 130.00 ( PROT LYS 243 CA ) 162.50 ( PROT LYS 243 CB ) 130.00 ( PROT LYS 243 CG ) 130.00 ( PROT LYS 243 CD ) 130.00 ( PROT LYS 243 CE ) 130.00 ( PROT LYS 243 NZ ) 130.00 ( PROT LYS 243 HZ1 ) 130.00 ( PROT LYS 243 HZ2 ) 130.00 ( PROT LYS 243 HZ3 ) 130.00 ( PROT LYS 243 C ) 162.50 ( PROT LYS 243 O ) 162.50 ( PROT ASP 244 N ) 162.50 ( PROT ASP 244 H ) 130.00 ( PROT ASP 244 CA ) 162.50 ( PROT ASP 244 CB ) 130.00 ( PROT ASP 244 CG ) 130.00 ( PROT ASP 244 OD1 ) 130.00 ( PROT ASP 244 OD2 ) 130.00 ( PROT ASP 244 C ) 162.50 ( PROT ASP 244 O ) 162.50 ( PROT LYS 245 N ) 162.50 ( PROT LYS 245 H ) 130.00 ( PROT LYS 245 CA ) 162.50 ( PROT LYS 245 CB ) 130.00 ( PROT LYS 245 CG ) 130.00 ( PROT LYS 245 CD ) 130.00 ( PROT LYS 245 CE ) 130.00 ( PROT LYS 245 NZ ) 130.00 ( PROT LYS 245 HZ1 ) 130.00 ( PROT LYS 245 HZ2 ) 130.00 ( PROT LYS 245 HZ3 ) 130.00 ( PROT LYS 245 C ) 162.50 ( PROT LYS 245 O ) 162.50 ( PROT GLN 246 N ) 162.50 ( PROT GLN 246 H ) 130.00 ( PROT GLN 246 CA ) 162.50 ( PROT GLN 246 CB ) 130.00 ( PROT GLN 246 CG ) 130.00 ( PROT GLN 246 CD ) 130.00 ( PROT GLN 246 OE1 ) 130.00 ( PROT GLN 246 NE2 ) 130.00 ( PROT GLN 246 HE21 ) 130.00 ( PROT GLN 246 HE22 ) 130.00 ( PROT GLN 246 C ) 162.50 ( PROT GLN 246 O ) 162.50 ( PROT ASP 247 N ) 162.50 ( PROT ASP 247 H ) 130.00 ( PROT ASP 247 CA ) 162.50 ( PROT ASP 247 CB ) 130.00 ( PROT ASP 247 CG ) 130.00 ( PROT ASP 247 OD1 ) 130.00 ( PROT ASP 247 OD2 ) 130.00 ( PROT ASP 247 C ) 162.50 ( PROT ASP 247 O ) 162.50 ( PROT GLU 248 N ) 162.50 ( PROT GLU 248 H ) 130.00 ( PROT GLU 248 CA ) 162.50 ( PROT GLU 248 CB ) 130.00 ( PROT GLU 248 CG ) 130.00 ( PROT GLU 248 CD ) 130.00 ( PROT GLU 248 OE1 ) 130.00 ( PROT GLU 248 OE2 ) 130.00 ( PROT GLU 248 C ) 162.50 ( PROT GLU 248 O ) 162.50 ( PROT GLU 249 N ) 162.50 ( PROT GLU 249 H ) 130.00 ( PROT GLU 249 CA ) 162.50 ( PROT GLU 249 CB ) 130.00 ( PROT GLU 249 CG ) 130.00 ( PROT GLU 249 CD ) 130.00 ( PROT GLU 249 OE1 ) 130.00 ( PROT GLU 249 OE2 ) 130.00 ( PROT GLU 249 C ) 162.50 ( PROT GLU 249 OT1 ) 130.00 ( PROT GLU 249 OT2 ) 130.00 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36006 35.19891 108.53914 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00009 0.00012 0.00011 ROTATION MATRIX 1.000000 -0.000009 -0.000000 0.000009 1.000000 -0.000011 0.000000 0.000011 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 38.1148 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.125137 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.1251" Parameter: A <- "0.1251" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.42022 35.27348 108.71597 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00083 0.00117 -0.00202 ROTATION MATRIX 1.000000 -0.000180 0.000022 0.000180 1.000000 -0.000095 -0.000022 0.000095 1.000000 AXIS OF ROTATION IS -0.464656 -0.107628 -0.878926 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 3.5004 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.118565 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.1251" RDCMND substituted energy or value "?RMS" to " 0.1186" Parameter: A <- "0.1251 0.1186" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *600 0.1251 0.1186 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 9294.95" Parameter: H <- "9294.95" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 8730.95506 9294.94631 35.31842 ENER INTERN> 10198.33038 1106.36298 0.00000 290.70965 68.36994 ENER EXTERN> -2056.47395 -876.34395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " 8730.96" Parameter: B <- "8730.96" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to " -876.34" Parameter: C <- "-876.34" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2056.47" Parameter: C <- "-2932.81" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-2932.81" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to "10198.33" Parameter: D <- "10198.33" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 1106.36" Parameter: D <- "11304.69" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 290.71" Parameter: D <- "11595.40" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 68.37" Parameter: D <- "11663.77" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- "11663.77" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 600 ENER= 8730.96 GRMS= 35.32 ELEC= -876.34 VDW= -2056.47 RDTITL> *EXTERNAL= -2932.81 INTERNAL= 11663.77 USER= 0.00 HARM= 9294.95 RDTITL> *BOND= 10198.33 ANGL= 1106.36 DIHE= 290.71 IMPR= 68.37 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505927 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37111 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 14777.94527 -6046.99021 12.37848 0.02000 MINI INTERN> 10198.33038 1106.36298 0.00000 290.70965 68.36994 MINI EXTERN> -2056.47395 -876.34395 0.00000 0.00000 0.00000 MINI CONSTR> 6046.99021 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 14287.88448 490.06079 6.81540 0.00360 MINI INTERN> 7529.29873 1174.32272 0.00000 289.64095 61.84181 MINI EXTERN> -2058.33598 -897.89817 0.00000 0.00000 0.00000 MINI CONSTR> 8189.01442 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505913 ATOM PAIRS WERE FOUND FOR ATOM LIST 37087 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 14249.29671 38.58778 3.78927 0.00156 MINI INTERN> 7625.44059 1121.93891 0.00000 288.45319 61.91085 MINI EXTERN> -2063.81111 -899.82804 0.00000 0.00000 0.00000 MINI CONSTR> 8115.19232 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 14235.48145 13.81526 0.28670 0.00028 MINI INTERN> 7475.03395 1130.24978 0.00000 287.87807 60.74720 MINI EXTERN> -2063.27854 -901.02816 0.00000 0.00000 0.00000 MINI CONSTR> 8245.87914 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505897 ATOM PAIRS WERE FOUND FOR ATOM LIST 37090 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 14235.25380 0.22765 0.25242 0.00012 MINI INTERN> 7457.09039 1129.30485 0.00000 287.63406 59.96852 MINI EXTERN> -2063.46120 -901.50314 0.00000 0.00000 0.00000 MINI CONSTR> 8266.22031 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 14235.17316 0.08064 0.10357 0.00005 MINI INTERN> 7459.01916 1128.70146 0.00000 287.62959 60.27568 MINI EXTERN> -2063.58474 -901.48707 0.00000 0.00000 0.00000 MINI CONSTR> 8264.61908 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505898 ATOM PAIRS WERE FOUND FOR ATOM LIST 37090 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 14235.15826 0.01491 0.00801 0.00001 MINI INTERN> 7457.62345 1128.63034 0.00000 287.59125 60.18433 MINI EXTERN> -2063.59743 -901.53514 0.00000 0.00000 0.00000 MINI CONSTR> 8266.26146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 30 14235.15826 0.01491 0.00801 0.00001 STPD INTERN> 7457.62345 1128.63034 0.00000 287.59125 60.18433 STPD EXTERN> -2063.59743 -901.53514 0.00000 0.00000 0.00000 STPD CONSTR> 8266.26146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505898 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505898 ATOM PAIRS WERE FOUND FOR ATOM LIST 37090 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 14235.15826 0.01491 0.00801 0.00000 MINI INTERN> 7457.62345 1128.63034 0.00000 287.59125 60.18433 MINI EXTERN> -2063.59743 -901.53514 0.00000 0.00000 0.00000 MINI CONSTR> 8266.26146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 1 14235.15809 0.00017 0.00745 0.02000 CONJ INTERN> 7457.49859 1128.63827 0.00000 287.58794 60.17722 CONJ EXTERN> -2063.59783 -901.53914 0.00000 0.00000 0.00000 CONJ CONSTR> 8266.39305 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "1200" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 84.500 ( PROT GLY 1 HT2 ) 84.500 ( PROT GLY 1 N ) 105.63 ( PROT GLY 1 HT3 ) 84.500 ( PROT GLY 1 CA ) 105.63 ( PROT GLY 1 C ) 105.63 ( PROT GLY 1 O ) 105.63 ( PROT SER 2 N ) 105.63 ( PROT SER 2 H ) 84.500 ( PROT SER 2 CA ) 105.63 ( PROT SER 2 CB ) 84.500 ( PROT SER 2 OG ) 84.500 ( PROT SER 2 HG ) 84.500 ( PROT SER 2 C ) 105.63 ( PROT SER 2 O ) 105.63 ( PROT GLU 3 N ) 105.63 ( PROT GLU 3 H ) 84.500 ( PROT GLU 3 CA ) 105.63 ( PROT GLU 3 CB ) 84.500 ( PROT GLU 3 CG ) 84.500 ( PROT GLU 3 CD ) 84.500 ( PROT GLU 3 OE1 ) 84.500 ( PROT GLU 3 OE2 ) 84.500 ( PROT GLU 3 C ) 105.63 ( PROT GLU 3 O ) 105.63 ( PROT PRO 4 N ) 105.63 ( PROT PRO 4 CD ) 84.500 ( PROT PRO 4 CA ) 105.63 ( PROT PRO 4 CB ) 84.500 ( PROT PRO 4 CG ) 84.500 ( PROT PRO 4 C ) 105.63 ( PROT PRO 4 O ) 105.63 ( PROT ALA 5 N ) 105.63 ( PROT ALA 5 H ) 84.500 ( PROT ALA 5 CA ) 105.63 ( PROT ALA 5 CB ) 84.500 ( PROT ALA 5 C ) 105.63 ( PROT ALA 5 O ) 105.63 ( PROT VAL 6 N ) 105.63 ( PROT VAL 6 H ) 84.500 ( PROT VAL 6 CA ) 105.63 ( PROT VAL 6 CB ) 84.500 ( PROT VAL 6 CG1 ) 84.500 ( PROT VAL 6 CG2 ) 84.500 ( PROT VAL 6 C ) 105.63 ( PROT VAL 6 O ) 105.63 ( PROT TYR 7 N ) 105.63 ( PROT TYR 7 H ) 84.500 ( PROT TYR 7 CA ) 105.63 ( PROT TYR 7 CB ) 84.500 ( PROT TYR 7 CG ) 84.500 ( PROT TYR 7 CD1 ) 84.500 ( PROT TYR 7 CE1 ) 84.500 ( PROT TYR 7 CD2 ) 84.500 ( PROT TYR 7 CE2 ) 84.500 ( PROT TYR 7 CZ ) 84.500 ( PROT TYR 7 OH ) 84.500 ( PROT TYR 7 HH ) 84.500 ( PROT TYR 7 C ) 105.63 ( PROT TYR 7 O ) 105.63 ( PROT PHE 8 N ) 105.63 ( PROT PHE 8 H ) 84.500 ( PROT PHE 8 CA ) 105.63 ( PROT PHE 8 CB ) 84.500 ( PROT PHE 8 CG ) 84.500 ( PROT PHE 8 CD1 ) 84.500 ( PROT PHE 8 CD2 ) 84.500 ( PROT PHE 8 CE1 ) 84.500 ( PROT PHE 8 CE2 ) 84.500 ( PROT PHE 8 CZ ) 84.500 ( PROT PHE 8 C ) 105.63 ( PROT PHE 8 O ) 105.63 ( PROT LYS 9 N ) 105.63 ( PROT LYS 9 H ) 84.500 ( PROT LYS 9 CA ) 105.63 ( PROT LYS 9 CB ) 84.500 ( PROT LYS 9 CG ) 84.500 ( PROT LYS 9 CD ) 84.500 ( PROT LYS 9 CE ) 84.500 ( PROT LYS 9 NZ ) 84.500 ( PROT LYS 9 HZ1 ) 84.500 ( PROT LYS 9 HZ2 ) 84.500 ( PROT LYS 9 HZ3 ) 84.500 ( PROT LYS 9 C ) 105.63 ( PROT LYS 9 O ) 105.63 ( PROT GLU 10 N ) 105.63 ( PROT GLU 10 H ) 84.500 ( PROT GLU 10 CA ) 105.63 ( PROT GLU 10 CB ) 84.500 ( PROT GLU 10 CG ) 84.500 ( PROT GLU 10 CD ) 84.500 ( PROT GLU 10 OE1 ) 84.500 ( PROT GLU 10 OE2 ) 84.500 ( PROT GLU 10 C ) 105.63 ( PROT GLU 10 O ) 105.63 ( PROT GLN 11 N ) 105.63 ( PROT GLN 11 H ) 84.500 ( PROT GLN 11 CA ) 105.63 ( PROT GLN 11 CB ) 84.500 ( PROT GLN 11 CG ) 84.500 ( PROT GLN 11 CD ) 84.500 ( PROT GLN 11 OE1 ) 84.500 ( PROT GLN 11 NE2 ) 84.500 ( PROT GLN 11 HE21 ) 84.500 ( PROT GLN 11 HE22 ) 84.500 ( PROT GLN 11 C ) 105.63 ( PROT GLN 11 O ) 105.63 ( PROT PHE 12 N ) 105.63 ( PROT PHE 12 H ) 84.500 ( PROT PHE 12 CA ) 105.63 ( PROT PHE 12 CB ) 84.500 ( PROT PHE 12 CG ) 84.500 ( PROT PHE 12 CD1 ) 84.500 ( PROT PHE 12 CD2 ) 84.500 ( PROT PHE 12 CE1 ) 84.500 ( PROT PHE 12 CE2 ) 84.500 ( PROT PHE 12 CZ ) 84.500 ( PROT PHE 12 C ) 105.63 ( PROT PHE 12 O ) 105.63 ( PROT LEU 13 N ) 105.63 ( PROT LEU 13 H ) 84.500 ( PROT LEU 13 CA ) 105.63 ( PROT LEU 13 CB ) 84.500 ( PROT LEU 13 CG ) 84.500 ( PROT LEU 13 CD1 ) 84.500 ( PROT LEU 13 CD2 ) 84.500 ( PROT LEU 13 C ) 105.63 ( PROT LEU 13 O ) 105.63 ( PROT ASP 14 N ) 105.63 ( PROT ASP 14 H ) 84.500 ( PROT ASP 14 CA ) 105.63 ( PROT ASP 14 CB ) 84.500 ( PROT ASP 14 CG ) 84.500 ( PROT ASP 14 OD1 ) 84.500 ( PROT ASP 14 OD2 ) 84.500 ( PROT ASP 14 C ) 105.63 ( PROT ASP 14 O ) 105.63 ( PROT GLY 15 N ) 105.63 ( PROT GLY 15 H ) 84.500 ( PROT GLY 15 CA ) 105.63 ( PROT GLY 15 C ) 105.63 ( PROT GLY 15 O ) 105.63 ( PROT ASP 16 N ) 105.63 ( PROT ASP 16 H ) 84.500 ( PROT ASP 16 CA ) 105.63 ( PROT ASP 16 CB ) 84.500 ( PROT ASP 16 CG ) 84.500 ( PROT ASP 16 OD1 ) 84.500 ( PROT ASP 16 OD2 ) 84.500 ( PROT ASP 16 C ) 105.63 ( PROT ASP 16 O ) 105.63 ( PROT GLY 17 N ) 105.63 ( PROT GLY 17 H ) 84.500 ( PROT GLY 17 CA ) 105.63 ( PROT GLY 17 C ) 105.63 ( PROT GLY 17 O ) 105.63 ( PROT TRP 18 N ) 105.63 ( PROT TRP 18 H ) 84.500 ( PROT TRP 18 CA ) 105.63 ( PROT TRP 18 CB ) 84.500 ( PROT TRP 18 CG ) 84.500 ( PROT TRP 18 CD2 ) 84.500 ( PROT TRP 18 CE2 ) 84.500 ( PROT TRP 18 CE3 ) 84.500 ( PROT TRP 18 CD1 ) 84.500 ( PROT TRP 18 NE1 ) 84.500 ( PROT TRP 18 HE1 ) 84.500 ( PROT TRP 18 CZ2 ) 84.500 ( PROT TRP 18 CZ3 ) 84.500 ( PROT TRP 18 CH2 ) 84.500 ( PROT TRP 18 C ) 105.63 ( PROT TRP 18 O ) 105.63 ( PROT THR 19 N ) 105.63 ( PROT THR 19 H ) 84.500 ( PROT THR 19 CA ) 105.63 ( PROT THR 19 CB ) 84.500 ( PROT THR 19 OG1 ) 84.500 ( PROT THR 19 HG1 ) 84.500 ( PROT THR 19 CG2 ) 84.500 ( PROT THR 19 C ) 105.63 ( PROT THR 19 O ) 105.63 ( PROT SER 20 N ) 105.63 ( PROT SER 20 H ) 84.500 ( PROT SER 20 CA ) 105.63 ( PROT SER 20 CB ) 84.500 ( PROT SER 20 OG ) 84.500 ( PROT SER 20 HG ) 84.500 ( PROT SER 20 C ) 105.63 ( PROT SER 20 O ) 105.63 ( PROT ARG 21 N ) 105.63 ( PROT ARG 21 H ) 84.500 ( PROT ARG 21 CA ) 105.63 ( PROT ARG 21 CB ) 84.500 ( PROT ARG 21 CG ) 84.500 ( PROT ARG 21 CD ) 84.500 ( PROT ARG 21 NE ) 84.500 ( PROT ARG 21 HE ) 84.500 ( PROT ARG 21 CZ ) 84.500 ( PROT ARG 21 NH1 ) 84.500 ( PROT ARG 21 HH11 ) 84.500 ( PROT ARG 21 HH12 ) 84.500 ( PROT ARG 21 NH2 ) 84.500 ( PROT ARG 21 HH21 ) 84.500 ( PROT ARG 21 HH22 ) 84.500 ( PROT ARG 21 C ) 105.63 ( PROT ARG 21 O ) 105.63 ( PROT TRP 22 N ) 105.63 ( PROT TRP 22 H ) 84.500 ( PROT TRP 22 CA ) 105.63 ( PROT TRP 22 CB ) 84.500 ( PROT TRP 22 CG ) 84.500 ( PROT TRP 22 CD2 ) 84.500 ( PROT TRP 22 CE2 ) 84.500 ( PROT TRP 22 CE3 ) 84.500 ( PROT TRP 22 CD1 ) 84.500 ( PROT TRP 22 NE1 ) 84.500 ( PROT TRP 22 HE1 ) 84.500 ( PROT TRP 22 CZ2 ) 84.500 ( PROT TRP 22 CZ3 ) 84.500 ( PROT TRP 22 CH2 ) 84.500 ( PROT TRP 22 C ) 105.63 ( PROT TRP 22 O ) 105.63 ( PROT ILE 23 N ) 105.63 ( PROT ILE 23 H ) 84.500 ( PROT ILE 23 CA ) 105.63 ( PROT ILE 23 CB ) 84.500 ( PROT ILE 23 CG2 ) 84.500 ( PROT ILE 23 CG1 ) 84.500 ( PROT ILE 23 CD ) 84.500 ( PROT ILE 23 C ) 105.63 ( PROT ILE 23 O ) 105.63 ( PROT GLU 24 N ) 105.63 ( PROT GLU 24 H ) 84.500 ( PROT GLU 24 CA ) 105.63 ( PROT GLU 24 CB ) 84.500 ( PROT GLU 24 CG ) 84.500 ( PROT GLU 24 CD ) 84.500 ( PROT GLU 24 OE1 ) 84.500 ( PROT GLU 24 OE2 ) 84.500 ( PROT GLU 24 C ) 105.63 ( PROT GLU 24 O ) 105.63 ( PROT SER 25 N ) 105.63 ( PROT SER 25 H ) 84.500 ( PROT SER 25 CA ) 105.63 ( PROT SER 25 CB ) 84.500 ( PROT SER 25 OG ) 84.500 ( PROT SER 25 HG ) 84.500 ( PROT SER 25 C ) 105.63 ( PROT SER 25 O ) 105.63 ( PROT LYS 26 N ) 105.63 ( PROT LYS 26 H ) 84.500 ( PROT LYS 26 CA ) 105.63 ( PROT LYS 26 CB ) 84.500 ( PROT LYS 26 CG ) 84.500 ( PROT LYS 26 CD ) 84.500 ( PROT LYS 26 CE ) 84.500 ( PROT LYS 26 NZ ) 84.500 ( PROT LYS 26 HZ1 ) 84.500 ( PROT LYS 26 HZ2 ) 84.500 ( PROT LYS 26 HZ3 ) 84.500 ( PROT LYS 26 C ) 105.63 ( PROT LYS 26 O ) 105.63 ( PROT HIS 27 N ) 105.63 ( PROT HIS 27 H ) 84.500 ( PROT HIS 27 CA ) 105.63 ( PROT HIS 27 CB ) 84.500 ( PROT HIS 27 CG ) 84.500 ( PROT HIS 27 ND1 ) 84.500 ( PROT HIS 27 HD1 ) 84.500 ( PROT HIS 27 CD2 ) 84.500 ( PROT HIS 27 NE2 ) 84.500 ( PROT HIS 27 CE1 ) 84.500 ( PROT HIS 27 C ) 105.63 ( PROT HIS 27 O ) 105.63 ( PROT LYS 28 N ) 105.63 ( PROT LYS 28 H ) 84.500 ( PROT LYS 28 CA ) 105.63 ( PROT LYS 28 CB ) 84.500 ( PROT LYS 28 CG ) 84.500 ( PROT LYS 28 CD ) 84.500 ( PROT LYS 28 CE ) 84.500 ( PROT LYS 28 NZ ) 84.500 ( PROT LYS 28 HZ1 ) 84.500 ( PROT LYS 28 HZ2 ) 84.500 ( PROT LYS 28 HZ3 ) 84.500 ( PROT LYS 28 C ) 105.63 ( PROT LYS 28 O ) 105.63 ( PROT SER 29 N ) 105.63 ( PROT SER 29 H ) 84.500 ( PROT SER 29 CA ) 105.63 ( PROT SER 29 CB ) 84.500 ( PROT SER 29 OG ) 84.500 ( PROT SER 29 HG ) 84.500 ( PROT SER 29 C ) 105.63 ( PROT SER 29 O ) 105.63 ( PROT ASP 30 N ) 105.63 ( PROT ASP 30 H ) 84.500 ( PROT ASP 30 CA ) 105.63 ( PROT ASP 30 CB ) 84.500 ( PROT ASP 30 CG ) 84.500 ( PROT ASP 30 OD1 ) 84.500 ( PROT ASP 30 OD2 ) 84.500 ( PROT ASP 30 C ) 105.63 ( PROT ASP 30 O ) 105.63 ( PROT PHE 31 N ) 105.63 ( PROT PHE 31 H ) 84.500 ( PROT PHE 31 CA ) 105.63 ( PROT PHE 31 CB ) 84.500 ( PROT PHE 31 CG ) 84.500 ( PROT PHE 31 CD1 ) 84.500 ( PROT PHE 31 CD2 ) 84.500 ( PROT PHE 31 CE1 ) 84.500 ( PROT PHE 31 CE2 ) 84.500 ( PROT PHE 31 CZ ) 84.500 ( PROT PHE 31 C ) 105.63 ( PROT PHE 31 O ) 105.63 ( PROT GLY 32 N ) 105.63 ( PROT GLY 32 H ) 84.500 ( PROT GLY 32 CA ) 105.63 ( PROT GLY 32 C ) 105.63 ( PROT GLY 32 O ) 105.63 ( PROT LYS 33 N ) 105.63 ( PROT LYS 33 H ) 84.500 ( PROT LYS 33 CA ) 105.63 ( PROT LYS 33 CB ) 84.500 ( PROT LYS 33 CG ) 84.500 ( PROT LYS 33 CD ) 84.500 ( PROT LYS 33 CE ) 84.500 ( PROT LYS 33 NZ ) 84.500 ( PROT LYS 33 HZ1 ) 84.500 ( PROT LYS 33 HZ2 ) 84.500 ( PROT LYS 33 HZ3 ) 84.500 ( PROT LYS 33 C ) 105.63 ( PROT LYS 33 O ) 105.63 ( PROT PHE 34 N ) 105.63 ( PROT PHE 34 H ) 84.500 ( PROT PHE 34 CA ) 105.63 ( PROT PHE 34 CB ) 84.500 ( PROT PHE 34 CG ) 84.500 ( PROT PHE 34 CD1 ) 84.500 ( PROT PHE 34 CD2 ) 84.500 ( PROT PHE 34 CE1 ) 84.500 ( PROT PHE 34 CE2 ) 84.500 ( PROT PHE 34 CZ ) 84.500 ( PROT PHE 34 C ) 105.63 ( PROT PHE 34 O ) 105.63 ( PROT VAL 35 N ) 105.63 ( PROT VAL 35 H ) 84.500 ( PROT VAL 35 CA ) 105.63 ( PROT VAL 35 CB ) 84.500 ( PROT VAL 35 CG1 ) 84.500 ( PROT VAL 35 CG2 ) 84.500 ( PROT VAL 35 C ) 105.63 ( PROT VAL 35 O ) 105.63 ( PROT LEU 36 N ) 105.63 ( PROT LEU 36 H ) 84.500 ( PROT LEU 36 CA ) 105.63 ( PROT LEU 36 CB ) 84.500 ( PROT LEU 36 CG ) 84.500 ( PROT LEU 36 CD1 ) 84.500 ( PROT LEU 36 CD2 ) 84.500 ( PROT LEU 36 C ) 105.63 ( PROT LEU 36 O ) 105.63 ( PROT SER 37 N ) 105.63 ( PROT SER 37 H ) 84.500 ( PROT SER 37 CA ) 105.63 ( PROT SER 37 CB ) 84.500 ( PROT SER 37 OG ) 84.500 ( PROT SER 37 HG ) 84.500 ( PROT SER 37 C ) 105.63 ( PROT SER 37 O ) 105.63 ( PROT SER 38 N ) 105.63 ( PROT SER 38 H ) 84.500 ( PROT SER 38 CA ) 105.63 ( PROT SER 38 CB ) 84.500 ( PROT SER 38 OG ) 84.500 ( PROT SER 38 HG ) 84.500 ( PROT SER 38 C ) 105.63 ( PROT SER 38 O ) 105.63 ( PROT GLY 39 N ) 105.63 ( PROT GLY 39 H ) 84.500 ( PROT GLY 39 CA ) 105.63 ( PROT GLY 39 C ) 105.63 ( PROT GLY 39 O ) 105.63 ( PROT LYS 40 N ) 105.63 ( PROT LYS 40 H ) 84.500 ( PROT LYS 40 CA ) 105.63 ( PROT LYS 40 CB ) 84.500 ( PROT LYS 40 CG ) 84.500 ( PROT LYS 40 CD ) 84.500 ( PROT LYS 40 CE ) 84.500 ( PROT LYS 40 NZ ) 84.500 ( PROT LYS 40 HZ1 ) 84.500 ( PROT LYS 40 HZ2 ) 84.500 ( PROT LYS 40 HZ3 ) 84.500 ( PROT LYS 40 C ) 105.63 ( PROT LYS 40 O ) 105.63 ( PROT PHE 41 N ) 105.63 ( PROT PHE 41 H ) 84.500 ( PROT PHE 41 CA ) 105.63 ( PROT PHE 41 CB ) 84.500 ( PROT PHE 41 CG ) 84.500 ( PROT PHE 41 CD1 ) 84.500 ( PROT PHE 41 CD2 ) 84.500 ( PROT PHE 41 CE1 ) 84.500 ( PROT PHE 41 CE2 ) 84.500 ( PROT PHE 41 CZ ) 84.500 ( PROT PHE 41 C ) 105.63 ( PROT PHE 41 O ) 105.63 ( PROT TYR 42 N ) 105.63 ( PROT TYR 42 H ) 84.500 ( PROT TYR 42 CA ) 105.63 ( PROT TYR 42 CB ) 84.500 ( PROT TYR 42 CG ) 84.500 ( PROT TYR 42 CD1 ) 84.500 ( PROT TYR 42 CE1 ) 84.500 ( PROT TYR 42 CD2 ) 84.500 ( PROT TYR 42 CE2 ) 84.500 ( PROT TYR 42 CZ ) 84.500 ( PROT TYR 42 OH ) 84.500 ( PROT TYR 42 HH ) 84.500 ( PROT TYR 42 C ) 105.63 ( PROT TYR 42 O ) 105.63 ( PROT GLY 43 N ) 105.63 ( PROT GLY 43 H ) 84.500 ( PROT GLY 43 CA ) 105.63 ( PROT GLY 43 C ) 105.63 ( PROT GLY 43 O ) 105.63 ( PROT ASP 44 N ) 105.63 ( PROT ASP 44 H ) 84.500 ( PROT ASP 44 CA ) 105.63 ( PROT ASP 44 CB ) 84.500 ( PROT ASP 44 CG ) 84.500 ( PROT ASP 44 OD1 ) 84.500 ( PROT ASP 44 OD2 ) 84.500 ( PROT ASP 44 C ) 105.63 ( PROT ASP 44 O ) 105.63 ( PROT GLU 45 N ) 105.63 ( PROT GLU 45 H ) 84.500 ( PROT GLU 45 CA ) 105.63 ( PROT GLU 45 CB ) 84.500 ( PROT GLU 45 CG ) 84.500 ( PROT GLU 45 CD ) 84.500 ( PROT GLU 45 OE1 ) 84.500 ( PROT GLU 45 OE2 ) 84.500 ( PROT GLU 45 C ) 105.63 ( PROT GLU 45 O ) 105.63 ( PROT GLU 46 N ) 105.63 ( PROT GLU 46 H ) 84.500 ( PROT GLU 46 CA ) 105.63 ( PROT GLU 46 CB ) 84.500 ( PROT GLU 46 CG ) 84.500 ( PROT GLU 46 CD ) 84.500 ( PROT GLU 46 OE1 ) 84.500 ( PROT GLU 46 OE2 ) 84.500 ( PROT GLU 46 C ) 105.63 ( PROT GLU 46 O ) 105.63 ( PROT LYS 47 N ) 105.63 ( PROT LYS 47 H ) 84.500 ( PROT LYS 47 CA ) 105.63 ( PROT LYS 47 CB ) 84.500 ( PROT LYS 47 CG ) 84.500 ( PROT LYS 47 CD ) 84.500 ( PROT LYS 47 CE ) 84.500 ( PROT LYS 47 NZ ) 84.500 ( PROT LYS 47 HZ1 ) 84.500 ( PROT LYS 47 HZ2 ) 84.500 ( PROT LYS 47 HZ3 ) 84.500 ( PROT LYS 47 C ) 105.63 ( PROT LYS 47 O ) 105.63 ( PROT ASP 48 N ) 105.63 ( PROT ASP 48 H ) 84.500 ( PROT ASP 48 CA ) 105.63 ( PROT ASP 48 CB ) 84.500 ( PROT ASP 48 CG ) 84.500 ( PROT ASP 48 OD1 ) 84.500 ( PROT ASP 48 OD2 ) 84.500 ( PROT ASP 48 C ) 105.63 ( PROT ASP 48 O ) 105.63 ( PROT LYS 49 N ) 105.63 ( PROT LYS 49 H ) 84.500 ( PROT LYS 49 CA ) 105.63 ( PROT LYS 49 CB ) 84.500 ( PROT LYS 49 CG ) 84.500 ( PROT LYS 49 CD ) 84.500 ( PROT LYS 49 CE ) 84.500 ( PROT LYS 49 NZ ) 84.500 ( PROT LYS 49 HZ1 ) 84.500 ( PROT LYS 49 HZ2 ) 84.500 ( PROT LYS 49 HZ3 ) 84.500 ( PROT LYS 49 C ) 105.63 ( PROT LYS 49 O ) 105.63 ( PROT GLY 50 N ) 105.63 ( PROT GLY 50 H ) 84.500 ( PROT GLY 50 CA ) 105.63 ( PROT GLY 50 C ) 105.63 ( PROT GLY 50 O ) 105.63 ( PROT LEU 51 N ) 105.63 ( PROT LEU 51 H ) 84.500 ( PROT LEU 51 CA ) 105.63 ( PROT LEU 51 CB ) 84.500 ( PROT LEU 51 CG ) 84.500 ( PROT LEU 51 CD1 ) 84.500 ( PROT LEU 51 CD2 ) 84.500 ( PROT LEU 51 C ) 105.63 ( PROT LEU 51 O ) 105.63 ( PROT GLN 52 N ) 105.63 ( PROT GLN 52 H ) 84.500 ( PROT GLN 52 CA ) 105.63 ( PROT GLN 52 CB ) 84.500 ( PROT GLN 52 CG ) 84.500 ( PROT GLN 52 CD ) 84.500 ( PROT GLN 52 OE1 ) 84.500 ( PROT GLN 52 NE2 ) 84.500 ( PROT GLN 52 HE21 ) 84.500 ( PROT GLN 52 HE22 ) 84.500 ( PROT GLN 52 C ) 105.63 ( PROT GLN 52 O ) 105.63 ( PROT THR 53 N ) 105.63 ( PROT THR 53 H ) 84.500 ( PROT THR 53 CA ) 105.63 ( PROT THR 53 CB ) 84.500 ( PROT THR 53 OG1 ) 84.500 ( PROT THR 53 HG1 ) 84.500 ( PROT THR 53 CG2 ) 84.500 ( PROT THR 53 C ) 105.63 ( PROT THR 53 O ) 105.63 ( PROT SER 54 N ) 105.63 ( PROT SER 54 H ) 84.500 ( PROT SER 54 CA ) 105.63 ( PROT SER 54 CB ) 84.500 ( PROT SER 54 OG ) 84.500 ( PROT SER 54 HG ) 84.500 ( PROT SER 54 C ) 105.63 ( PROT SER 54 O ) 105.63 ( PROT GLN 55 N ) 105.63 ( PROT GLN 55 H ) 84.500 ( PROT GLN 55 CA ) 105.63 ( PROT GLN 55 CB ) 84.500 ( PROT GLN 55 CG ) 84.500 ( PROT GLN 55 CD ) 84.500 ( PROT GLN 55 OE1 ) 84.500 ( PROT GLN 55 NE2 ) 84.500 ( PROT GLN 55 HE21 ) 84.500 ( PROT GLN 55 HE22 ) 84.500 ( PROT GLN 55 C ) 105.63 ( PROT GLN 55 O ) 105.63 ( PROT ASP 56 N ) 105.63 ( PROT ASP 56 H ) 84.500 ( PROT ASP 56 CA ) 105.63 ( PROT ASP 56 CB ) 84.500 ( PROT ASP 56 CG ) 84.500 ( PROT ASP 56 OD1 ) 84.500 ( PROT ASP 56 OD2 ) 84.500 ( PROT ASP 56 C ) 105.63 ( PROT ASP 56 O ) 105.63 ( PROT ALA 57 N ) 105.63 ( PROT ALA 57 H ) 84.500 ( PROT ALA 57 CA ) 105.63 ( PROT ALA 57 CB ) 84.500 ( PROT ALA 57 C ) 105.63 ( PROT ALA 57 O ) 105.63 ( PROT ARG 58 N ) 105.63 ( PROT ARG 58 H ) 84.500 ( PROT ARG 58 CA ) 105.63 ( PROT ARG 58 CB ) 84.500 ( PROT ARG 58 CG ) 84.500 ( PROT ARG 58 CD ) 84.500 ( PROT ARG 58 NE ) 84.500 ( PROT ARG 58 HE ) 84.500 ( PROT ARG 58 CZ ) 84.500 ( PROT ARG 58 NH1 ) 84.500 ( PROT ARG 58 HH11 ) 84.500 ( PROT ARG 58 HH12 ) 84.500 ( PROT ARG 58 NH2 ) 84.500 ( PROT ARG 58 HH21 ) 84.500 ( PROT ARG 58 HH22 ) 84.500 ( PROT ARG 58 C ) 105.63 ( PROT ARG 58 O ) 105.63 ( PROT PHE 59 N ) 105.63 ( PROT PHE 59 H ) 84.500 ( PROT PHE 59 CA ) 105.63 ( PROT PHE 59 CB ) 84.500 ( PROT PHE 59 CG ) 84.500 ( PROT PHE 59 CD1 ) 84.500 ( PROT PHE 59 CD2 ) 84.500 ( PROT PHE 59 CE1 ) 84.500 ( PROT PHE 59 CE2 ) 84.500 ( PROT PHE 59 CZ ) 84.500 ( PROT PHE 59 C ) 105.63 ( PROT PHE 59 O ) 105.63 ( PROT TYR 60 N ) 105.63 ( PROT TYR 60 H ) 84.500 ( PROT TYR 60 CA ) 105.63 ( PROT TYR 60 CB ) 84.500 ( PROT TYR 60 CG ) 84.500 ( PROT TYR 60 CD1 ) 84.500 ( PROT TYR 60 CE1 ) 84.500 ( PROT TYR 60 CD2 ) 84.500 ( PROT TYR 60 CE2 ) 84.500 ( PROT TYR 60 CZ ) 84.500 ( PROT TYR 60 OH ) 84.500 ( PROT TYR 60 HH ) 84.500 ( PROT TYR 60 C ) 105.63 ( PROT TYR 60 O ) 105.63 ( PROT ALA 61 N ) 105.63 ( PROT ALA 61 H ) 84.500 ( PROT ALA 61 CA ) 105.63 ( PROT ALA 61 CB ) 84.500 ( PROT ALA 61 C ) 105.63 ( PROT ALA 61 O ) 105.63 ( PROT LEU 62 N ) 105.63 ( PROT LEU 62 H ) 84.500 ( PROT LEU 62 CA ) 105.63 ( PROT LEU 62 CB ) 84.500 ( PROT LEU 62 CG ) 84.500 ( PROT LEU 62 CD1 ) 84.500 ( PROT LEU 62 CD2 ) 84.500 ( PROT LEU 62 C ) 105.63 ( PROT LEU 62 O ) 105.63 ( PROT SER 63 N ) 105.63 ( PROT SER 63 H ) 84.500 ( PROT SER 63 CA ) 105.63 ( PROT SER 63 CB ) 84.500 ( PROT SER 63 OG ) 84.500 ( PROT SER 63 HG ) 84.500 ( PROT SER 63 C ) 105.63 ( PROT SER 63 O ) 105.63 ( PROT ALA 64 N ) 105.63 ( PROT ALA 64 H ) 84.500 ( PROT ALA 64 CA ) 105.63 ( PROT ALA 64 CB ) 84.500 ( PROT ALA 64 C ) 105.63 ( PROT ALA 64 O ) 105.63 ( PROT SER 65 N ) 105.63 ( PROT SER 65 H ) 84.500 ( PROT SER 65 CA ) 105.63 ( PROT SER 65 CB ) 84.500 ( PROT SER 65 OG ) 84.500 ( PROT SER 65 HG ) 84.500 ( PROT SER 65 C ) 105.63 ( PROT SER 65 O ) 105.63 ( PROT PHE 66 N ) 105.63 ( PROT PHE 66 H ) 84.500 ( PROT PHE 66 CA ) 105.63 ( PROT PHE 66 CB ) 84.500 ( PROT PHE 66 CG ) 84.500 ( PROT PHE 66 CD1 ) 84.500 ( PROT PHE 66 CD2 ) 84.500 ( PROT PHE 66 CE1 ) 84.500 ( PROT PHE 66 CE2 ) 84.500 ( PROT PHE 66 CZ ) 84.500 ( PROT PHE 66 C ) 105.63 ( PROT PHE 66 O ) 105.63 ( PROT GLU 67 N ) 105.63 ( PROT GLU 67 H ) 84.500 ( PROT GLU 67 CA ) 105.63 ( PROT GLU 67 CB ) 84.500 ( PROT GLU 67 CG ) 84.500 ( PROT GLU 67 CD ) 84.500 ( PROT GLU 67 OE1 ) 84.500 ( PROT GLU 67 OE2 ) 84.500 ( PROT GLU 67 C ) 105.63 ( PROT GLU 67 O ) 105.63 ( PROT PRO 68 N ) 105.63 ( PROT PRO 68 CD ) 84.500 ( PROT PRO 68 CA ) 105.63 ( PROT PRO 68 CB ) 84.500 ( PROT PRO 68 CG ) 84.500 ( PROT PRO 68 C ) 105.63 ( PROT PRO 68 O ) 105.63 ( PROT PHE 69 N ) 105.63 ( PROT PHE 69 H ) 84.500 ( PROT PHE 69 CA ) 105.63 ( PROT PHE 69 CB ) 84.500 ( PROT PHE 69 CG ) 84.500 ( PROT PHE 69 CD1 ) 84.500 ( PROT PHE 69 CD2 ) 84.500 ( PROT PHE 69 CE1 ) 84.500 ( PROT PHE 69 CE2 ) 84.500 ( PROT PHE 69 CZ ) 84.500 ( PROT PHE 69 C ) 105.63 ( PROT PHE 69 O ) 105.63 ( PROT SER 70 N ) 105.63 ( PROT SER 70 H ) 84.500 ( PROT SER 70 CA ) 105.63 ( PROT SER 70 CB ) 84.500 ( PROT SER 70 OG ) 84.500 ( PROT SER 70 HG ) 84.500 ( PROT SER 70 C ) 105.63 ( PROT SER 70 O ) 105.63 ( PROT ASN 71 N ) 105.63 ( PROT ASN 71 H ) 84.500 ( PROT ASN 71 CA ) 105.63 ( PROT ASN 71 CB ) 84.500 ( PROT ASN 71 CG ) 84.500 ( PROT ASN 71 OD1 ) 84.500 ( PROT ASN 71 ND2 ) 84.500 ( PROT ASN 71 HD21 ) 84.500 ( PROT ASN 71 HD22 ) 84.500 ( PROT ASN 71 C ) 105.63 ( PROT ASN 71 O ) 105.63 ( PROT LYS 72 N ) 105.63 ( PROT LYS 72 H ) 84.500 ( PROT LYS 72 CA ) 105.63 ( PROT LYS 72 CB ) 84.500 ( PROT LYS 72 CG ) 84.500 ( PROT LYS 72 CD ) 84.500 ( PROT LYS 72 CE ) 84.500 ( PROT LYS 72 NZ ) 84.500 ( PROT LYS 72 HZ1 ) 84.500 ( PROT LYS 72 HZ2 ) 84.500 ( PROT LYS 72 HZ3 ) 84.500 ( PROT LYS 72 C ) 105.63 ( PROT LYS 72 O ) 105.63 ( PROT GLY 73 N ) 105.63 ( PROT GLY 73 H ) 84.500 ( PROT GLY 73 CA ) 105.63 ( PROT GLY 73 C ) 105.63 ( PROT GLY 73 O ) 105.63 ( PROT GLN 74 N ) 105.63 ( PROT GLN 74 H ) 84.500 ( PROT GLN 74 CA ) 105.63 ( PROT GLN 74 CB ) 84.500 ( PROT GLN 74 CG ) 84.500 ( PROT GLN 74 CD ) 84.500 ( PROT GLN 74 OE1 ) 84.500 ( PROT GLN 74 NE2 ) 84.500 ( PROT GLN 74 HE21 ) 84.500 ( PROT GLN 74 HE22 ) 84.500 ( PROT GLN 74 C ) 105.63 ( PROT GLN 74 O ) 105.63 ( PROT THR 75 N ) 105.63 ( PROT THR 75 H ) 84.500 ( PROT THR 75 CA ) 105.63 ( PROT THR 75 CB ) 84.500 ( PROT THR 75 OG1 ) 84.500 ( PROT THR 75 HG1 ) 84.500 ( PROT THR 75 CG2 ) 84.500 ( PROT THR 75 C ) 105.63 ( PROT THR 75 O ) 105.63 ( PROT LEU 76 N ) 105.63 ( PROT LEU 76 H ) 84.500 ( PROT LEU 76 CA ) 105.63 ( PROT LEU 76 CB ) 84.500 ( PROT LEU 76 CG ) 84.500 ( PROT LEU 76 CD1 ) 84.500 ( PROT LEU 76 CD2 ) 84.500 ( PROT LEU 76 C ) 105.63 ( PROT LEU 76 O ) 105.63 ( PROT VAL 77 N ) 105.63 ( PROT VAL 77 H ) 84.500 ( PROT VAL 77 CA ) 105.63 ( PROT VAL 77 CB ) 84.500 ( PROT VAL 77 CG1 ) 84.500 ( PROT VAL 77 CG2 ) 84.500 ( PROT VAL 77 C ) 105.63 ( PROT VAL 77 O ) 105.63 ( PROT VAL 78 N ) 105.63 ( PROT VAL 78 H ) 84.500 ( PROT VAL 78 CA ) 105.63 ( PROT VAL 78 CB ) 84.500 ( PROT VAL 78 CG1 ) 84.500 ( PROT VAL 78 CG2 ) 84.500 ( PROT VAL 78 C ) 105.63 ( PROT VAL 78 O ) 105.63 ( PROT GLN 79 N ) 105.63 ( PROT GLN 79 H ) 84.500 ( PROT GLN 79 CA ) 105.63 ( PROT GLN 79 CB ) 84.500 ( PROT GLN 79 CG ) 84.500 ( PROT GLN 79 CD ) 84.500 ( PROT GLN 79 OE1 ) 84.500 ( PROT GLN 79 NE2 ) 84.500 ( PROT GLN 79 HE21 ) 84.500 ( PROT GLN 79 HE22 ) 84.500 ( PROT GLN 79 C ) 105.63 ( PROT GLN 79 O ) 105.63 ( PROT PHE 80 N ) 105.63 ( PROT PHE 80 H ) 84.500 ( PROT PHE 80 CA ) 105.63 ( PROT PHE 80 CB ) 84.500 ( PROT PHE 80 CG ) 84.500 ( PROT PHE 80 CD1 ) 84.500 ( PROT PHE 80 CD2 ) 84.500 ( PROT PHE 80 CE1 ) 84.500 ( PROT PHE 80 CE2 ) 84.500 ( PROT PHE 80 CZ ) 84.500 ( PROT PHE 80 C ) 105.63 ( PROT PHE 80 O ) 105.63 ( PROT THR 81 N ) 105.63 ( PROT THR 81 H ) 84.500 ( PROT THR 81 CA ) 105.63 ( PROT THR 81 CB ) 84.500 ( PROT THR 81 OG1 ) 84.500 ( PROT THR 81 HG1 ) 84.500 ( PROT THR 81 CG2 ) 84.500 ( PROT THR 81 C ) 105.63 ( PROT THR 81 O ) 105.63 ( PROT VAL 82 N ) 105.63 ( PROT VAL 82 H ) 84.500 ( PROT VAL 82 CA ) 105.63 ( PROT VAL 82 CB ) 84.500 ( PROT VAL 82 CG1 ) 84.500 ( PROT VAL 82 CG2 ) 84.500 ( PROT VAL 82 C ) 105.63 ( PROT VAL 82 O ) 105.63 ( PROT LYS 83 N ) 105.63 ( PROT LYS 83 H ) 84.500 ( PROT LYS 83 CA ) 105.63 ( PROT LYS 83 CB ) 84.500 ( PROT LYS 83 CG ) 84.500 ( PROT LYS 83 CD ) 84.500 ( PROT LYS 83 CE ) 84.500 ( PROT LYS 83 NZ ) 84.500 ( PROT LYS 83 HZ1 ) 84.500 ( PROT LYS 83 HZ2 ) 84.500 ( PROT LYS 83 HZ3 ) 84.500 ( PROT LYS 83 C ) 105.63 ( PROT LYS 83 O ) 105.63 ( PROT HIS 84 N ) 105.63 ( PROT HIS 84 H ) 84.500 ( PROT HIS 84 CA ) 105.63 ( PROT HIS 84 CB ) 84.500 ( PROT HIS 84 CG ) 84.500 ( PROT HIS 84 ND1 ) 84.500 ( PROT HIS 84 HD1 ) 84.500 ( PROT HIS 84 CD2 ) 84.500 ( PROT HIS 84 NE2 ) 84.500 ( PROT HIS 84 CE1 ) 84.500 ( PROT HIS 84 C ) 105.63 ( PROT HIS 84 O ) 105.63 ( PROT GLU 85 N ) 105.63 ( PROT GLU 85 H ) 84.500 ( PROT GLU 85 CA ) 105.63 ( PROT GLU 85 CB ) 84.500 ( PROT GLU 85 CG ) 84.500 ( PROT GLU 85 CD ) 84.500 ( PROT GLU 85 OE1 ) 84.500 ( PROT GLU 85 OE2 ) 84.500 ( PROT GLU 85 C ) 105.63 ( PROT GLU 85 O ) 105.63 ( PROT GLN 86 N ) 105.63 ( PROT GLN 86 H ) 84.500 ( PROT GLN 86 CA ) 105.63 ( PROT GLN 86 CB ) 84.500 ( PROT GLN 86 CG ) 84.500 ( PROT GLN 86 CD ) 84.500 ( PROT GLN 86 OE1 ) 84.500 ( PROT GLN 86 NE2 ) 84.500 ( PROT GLN 86 HE21 ) 84.500 ( PROT GLN 86 HE22 ) 84.500 ( PROT GLN 86 C ) 105.63 ( PROT GLN 86 O ) 105.63 ( PROT ASN 87 N ) 105.63 ( PROT ASN 87 H ) 84.500 ( PROT ASN 87 CA ) 105.63 ( PROT ASN 87 CB ) 84.500 ( PROT ASN 87 CG ) 84.500 ( PROT ASN 87 OD1 ) 84.500 ( PROT ASN 87 ND2 ) 84.500 ( PROT ASN 87 HD21 ) 84.500 ( PROT ASN 87 HD22 ) 84.500 ( PROT ASN 87 C ) 105.63 ( PROT ASN 87 O ) 105.63 ( PROT ILE 88 N ) 105.63 ( PROT ILE 88 H ) 84.500 ( PROT ILE 88 CA ) 105.63 ( PROT ILE 88 CB ) 84.500 ( PROT ILE 88 CG2 ) 84.500 ( PROT ILE 88 CG1 ) 84.500 ( PROT ILE 88 CD ) 84.500 ( PROT ILE 88 C ) 105.63 ( PROT ILE 88 O ) 105.63 ( PROT ASP 89 N ) 105.63 ( PROT ASP 89 H ) 84.500 ( PROT ASP 89 CA ) 105.63 ( PROT ASP 89 CB ) 84.500 ( PROT ASP 89 CG ) 84.500 ( PROT ASP 89 OD1 ) 84.500 ( PROT ASP 89 OD2 ) 84.500 ( PROT ASP 89 C ) 105.63 ( PROT ASP 89 O ) 105.63 ( PROT CYS 90 N ) 105.63 ( PROT CYS 90 H ) 84.500 ( PROT CYS 90 CA ) 105.63 ( PROT CYS 90 CB ) 84.500 ( PROT CYS 90 SG ) 84.500 ( PROT CYS 90 C ) 105.63 ( PROT CYS 90 O ) 105.63 ( PROT GLY 91 N ) 105.63 ( PROT GLY 91 H ) 84.500 ( PROT GLY 91 CA ) 105.63 ( PROT GLY 91 C ) 105.63 ( PROT GLY 91 O ) 105.63 ( PROT GLY 92 N ) 105.63 ( PROT GLY 92 H ) 84.500 ( PROT GLY 92 CA ) 105.63 ( PROT GLY 92 C ) 105.63 ( PROT GLY 92 O ) 105.63 ( PROT GLY 93 N ) 105.63 ( PROT GLY 93 H ) 84.500 ( PROT GLY 93 CA ) 105.63 ( PROT GLY 93 C ) 105.63 ( PROT GLY 93 O ) 105.63 ( PROT TYR 94 N ) 105.63 ( PROT TYR 94 H ) 84.500 ( PROT TYR 94 CA ) 105.63 ( PROT TYR 94 CB ) 84.500 ( PROT TYR 94 CG ) 84.500 ( PROT TYR 94 CD1 ) 84.500 ( PROT TYR 94 CE1 ) 84.500 ( PROT TYR 94 CD2 ) 84.500 ( PROT TYR 94 CE2 ) 84.500 ( PROT TYR 94 CZ ) 84.500 ( PROT TYR 94 OH ) 84.500 ( PROT TYR 94 HH ) 84.500 ( PROT TYR 94 C ) 105.63 ( PROT TYR 94 O ) 105.63 ( PROT VAL 95 N ) 105.63 ( PROT VAL 95 H ) 84.500 ( PROT VAL 95 CA ) 105.63 ( PROT VAL 95 CB ) 84.500 ( PROT VAL 95 CG1 ) 84.500 ( PROT VAL 95 CG2 ) 84.500 ( PROT VAL 95 C ) 105.63 ( PROT VAL 95 O ) 105.63 ( PROT LYS 96 N ) 105.63 ( PROT LYS 96 H ) 84.500 ( PROT LYS 96 CA ) 105.63 ( PROT LYS 96 CB ) 84.500 ( PROT LYS 96 CG ) 84.500 ( PROT LYS 96 CD ) 84.500 ( PROT LYS 96 CE ) 84.500 ( PROT LYS 96 NZ ) 84.500 ( PROT LYS 96 HZ1 ) 84.500 ( PROT LYS 96 HZ2 ) 84.500 ( PROT LYS 96 HZ3 ) 84.500 ( PROT LYS 96 C ) 105.63 ( PROT LYS 96 O ) 105.63 ( PROT LEU 97 N ) 105.63 ( PROT LEU 97 H ) 84.500 ( PROT LEU 97 CA ) 105.63 ( PROT LEU 97 CB ) 84.500 ( PROT LEU 97 CG ) 84.500 ( PROT LEU 97 CD1 ) 84.500 ( PROT LEU 97 CD2 ) 84.500 ( PROT LEU 97 C ) 105.63 ( PROT LEU 97 O ) 105.63 ( PROT PHE 98 N ) 105.63 ( PROT PHE 98 H ) 84.500 ( PROT PHE 98 CA ) 105.63 ( PROT PHE 98 CB ) 84.500 ( PROT PHE 98 CG ) 84.500 ( PROT PHE 98 CD1 ) 84.500 ( PROT PHE 98 CD2 ) 84.500 ( PROT PHE 98 CE1 ) 84.500 ( PROT PHE 98 CE2 ) 84.500 ( PROT PHE 98 CZ ) 84.500 ( PROT PHE 98 C ) 105.63 ( PROT PHE 98 O ) 105.63 ( PROT PRO 99 N ) 105.63 ( PROT PRO 99 CD ) 84.500 ( PROT PRO 99 CA ) 105.63 ( PROT PRO 99 CB ) 84.500 ( PROT PRO 99 CG ) 84.500 ( PROT PRO 99 C ) 105.63 ( PROT PRO 99 O ) 105.63 ( PROT ASN 100 N ) 105.63 ( PROT ASN 100 H ) 84.500 ( PROT ASN 100 CA ) 105.63 ( PROT ASN 100 CB ) 84.500 ( PROT ASN 100 CG ) 84.500 ( PROT ASN 100 OD1 ) 84.500 ( PROT ASN 100 ND2 ) 84.500 ( PROT ASN 100 HD21 ) 84.500 ( PROT ASN 100 HD22 ) 84.500 ( PROT ASN 100 C ) 105.63 ( PROT ASN 100 O ) 105.63 ( PROT SER 101 N ) 105.63 ( PROT SER 101 H ) 84.500 ( PROT SER 101 CA ) 105.63 ( PROT SER 101 CB ) 84.500 ( PROT SER 101 OG ) 84.500 ( PROT SER 101 HG ) 84.500 ( PROT SER 101 C ) 105.63 ( PROT SER 101 O ) 105.63 ( PROT LEU 102 N ) 105.63 ( PROT LEU 102 H ) 84.500 ( PROT LEU 102 CA ) 105.63 ( PROT LEU 102 CB ) 84.500 ( PROT LEU 102 CG ) 84.500 ( PROT LEU 102 CD1 ) 84.500 ( PROT LEU 102 CD2 ) 84.500 ( PROT LEU 102 C ) 105.63 ( PROT LEU 102 O ) 105.63 ( PROT ASP 103 N ) 105.63 ( PROT ASP 103 H ) 84.500 ( PROT ASP 103 CA ) 105.63 ( PROT ASP 103 CB ) 84.500 ( PROT ASP 103 CG ) 84.500 ( PROT ASP 103 OD1 ) 84.500 ( PROT ASP 103 OD2 ) 84.500 ( PROT ASP 103 C ) 105.63 ( PROT ASP 103 O ) 105.63 ( PROT GLN 104 N ) 105.63 ( PROT GLN 104 H ) 84.500 ( PROT GLN 104 CA ) 105.63 ( PROT GLN 104 CB ) 84.500 ( PROT GLN 104 CG ) 84.500 ( PROT GLN 104 CD ) 84.500 ( PROT GLN 104 OE1 ) 84.500 ( PROT GLN 104 NE2 ) 84.500 ( PROT GLN 104 HE21 ) 84.500 ( PROT GLN 104 HE22 ) 84.500 ( PROT GLN 104 C ) 105.63 ( PROT GLN 104 O ) 105.63 ( PROT THR 105 N ) 105.63 ( PROT THR 105 H ) 84.500 ( PROT THR 105 CA ) 105.63 ( PROT THR 105 CB ) 84.500 ( PROT THR 105 OG1 ) 84.500 ( PROT THR 105 HG1 ) 84.500 ( PROT THR 105 CG2 ) 84.500 ( PROT THR 105 C ) 105.63 ( PROT THR 105 O ) 105.63 ( PROT ASP 106 N ) 105.63 ( PROT ASP 106 H ) 84.500 ( PROT ASP 106 CA ) 105.63 ( PROT ASP 106 CB ) 84.500 ( PROT ASP 106 CG ) 84.500 ( PROT ASP 106 OD1 ) 84.500 ( PROT ASP 106 OD2 ) 84.500 ( PROT ASP 106 C ) 105.63 ( PROT ASP 106 O ) 105.63 ( PROT MET 107 N ) 105.63 ( PROT MET 107 H ) 84.500 ( PROT MET 107 CA ) 105.63 ( PROT MET 107 CB ) 84.500 ( PROT MET 107 CG ) 84.500 ( PROT MET 107 SD ) 84.500 ( PROT MET 107 CE ) 84.500 ( PROT MET 107 C ) 105.63 ( PROT MET 107 O ) 105.63 ( PROT HIS 108 N ) 105.63 ( PROT HIS 108 H ) 84.500 ( PROT HIS 108 CA ) 105.63 ( PROT HIS 108 CB ) 84.500 ( PROT HIS 108 CG ) 84.500 ( PROT HIS 108 ND1 ) 84.500 ( PROT HIS 108 HD1 ) 84.500 ( PROT HIS 108 CD2 ) 84.500 ( PROT HIS 108 NE2 ) 84.500 ( PROT HIS 108 CE1 ) 84.500 ( PROT HIS 108 C ) 105.63 ( PROT HIS 108 O ) 105.63 ( PROT GLY 109 N ) 105.63 ( PROT GLY 109 H ) 84.500 ( PROT GLY 109 CA ) 105.63 ( PROT GLY 109 C ) 105.63 ( PROT GLY 109 O ) 105.63 ( PROT ASP 110 N ) 105.63 ( PROT ASP 110 H ) 84.500 ( PROT ASP 110 CA ) 105.63 ( PROT ASP 110 CB ) 84.500 ( PROT ASP 110 CG ) 84.500 ( PROT ASP 110 OD1 ) 84.500 ( PROT ASP 110 OD2 ) 84.500 ( PROT ASP 110 C ) 105.63 ( PROT ASP 110 O ) 105.63 ( PROT SER 111 N ) 105.63 ( PROT SER 111 H ) 84.500 ( PROT SER 111 CA ) 105.63 ( PROT SER 111 CB ) 84.500 ( PROT SER 111 OG ) 84.500 ( PROT SER 111 HG ) 84.500 ( PROT SER 111 C ) 105.63 ( PROT SER 111 O ) 105.63 ( PROT GLU 112 N ) 105.63 ( PROT GLU 112 H ) 84.500 ( PROT GLU 112 CA ) 105.63 ( PROT GLU 112 CB ) 84.500 ( PROT GLU 112 CG ) 84.500 ( PROT GLU 112 CD ) 84.500 ( PROT GLU 112 OE1 ) 84.500 ( PROT GLU 112 OE2 ) 84.500 ( PROT GLU 112 C ) 105.63 ( PROT GLU 112 O ) 105.63 ( PROT TYR 113 N ) 105.63 ( PROT TYR 113 H ) 84.500 ( PROT TYR 113 CA ) 105.63 ( PROT TYR 113 CB ) 84.500 ( PROT TYR 113 CG ) 84.500 ( PROT TYR 113 CD1 ) 84.500 ( PROT TYR 113 CE1 ) 84.500 ( PROT TYR 113 CD2 ) 84.500 ( PROT TYR 113 CE2 ) 84.500 ( PROT TYR 113 CZ ) 84.500 ( PROT TYR 113 OH ) 84.500 ( PROT TYR 113 HH ) 84.500 ( PROT TYR 113 C ) 105.63 ( PROT TYR 113 O ) 105.63 ( PROT ASN 114 N ) 105.63 ( PROT ASN 114 H ) 84.500 ( PROT ASN 114 CA ) 105.63 ( PROT ASN 114 CB ) 84.500 ( PROT ASN 114 CG ) 84.500 ( PROT ASN 114 OD1 ) 84.500 ( PROT ASN 114 ND2 ) 84.500 ( PROT ASN 114 HD21 ) 84.500 ( PROT ASN 114 HD22 ) 84.500 ( PROT ASN 114 C ) 105.63 ( PROT ASN 114 O ) 105.63 ( PROT ILE 115 N ) 105.63 ( PROT ILE 115 H ) 84.500 ( PROT ILE 115 CA ) 105.63 ( PROT ILE 115 CB ) 84.500 ( PROT ILE 115 CG2 ) 84.500 ( PROT ILE 115 CG1 ) 84.500 ( PROT ILE 115 CD ) 84.500 ( PROT ILE 115 C ) 105.63 ( PROT ILE 115 O ) 105.63 ( PROT MET 116 N ) 105.63 ( PROT MET 116 H ) 84.500 ( PROT MET 116 CA ) 105.63 ( PROT MET 116 CB ) 84.500 ( PROT MET 116 CG ) 84.500 ( PROT MET 116 SD ) 84.500 ( PROT MET 116 CE ) 84.500 ( PROT MET 116 C ) 105.63 ( PROT MET 116 O ) 105.63 ( PROT PHE 117 N ) 105.63 ( PROT PHE 117 H ) 84.500 ( PROT PHE 117 CA ) 105.63 ( PROT PHE 117 CB ) 84.500 ( PROT PHE 117 CG ) 84.500 ( PROT PHE 117 CD1 ) 84.500 ( PROT PHE 117 CD2 ) 84.500 ( PROT PHE 117 CE1 ) 84.500 ( PROT PHE 117 CE2 ) 84.500 ( PROT PHE 117 CZ ) 84.500 ( PROT PHE 117 C ) 105.63 ( PROT PHE 117 O ) 105.63 ( PROT GLY 118 N ) 105.63 ( PROT GLY 118 H ) 84.500 ( PROT GLY 118 CA ) 105.63 ( PROT GLY 118 C ) 105.63 ( PROT GLY 118 O ) 105.63 ( PROT PRO 119 N ) 105.63 ( PROT PRO 119 CD ) 84.500 ( PROT PRO 119 CA ) 105.63 ( PROT PRO 119 CB ) 84.500 ( PROT PRO 119 CG ) 84.500 ( PROT PRO 119 C ) 105.63 ( PROT PRO 119 O ) 105.63 ( PROT ASP 120 N ) 105.63 ( PROT ASP 120 H ) 84.500 ( PROT ASP 120 CA ) 105.63 ( PROT ASP 120 CB ) 84.500 ( PROT ASP 120 CG ) 84.500 ( PROT ASP 120 OD1 ) 84.500 ( PROT ASP 120 OD2 ) 84.500 ( PROT ASP 120 C ) 105.63 ( PROT ASP 120 O ) 105.63 ( PROT ILE 121 N ) 105.63 ( PROT ILE 121 H ) 84.500 ( PROT ILE 121 CA ) 105.63 ( PROT ILE 121 CB ) 84.500 ( PROT ILE 121 CG2 ) 84.500 ( PROT ILE 121 CG1 ) 84.500 ( PROT ILE 121 CD ) 84.500 ( PROT ILE 121 C ) 105.63 ( PROT ILE 121 O ) 105.63 ( PROT CYS 122 N ) 105.63 ( PROT CYS 122 H ) 84.500 ( PROT CYS 122 CA ) 105.63 ( PROT CYS 122 CB ) 84.500 ( PROT CYS 122 SG ) 84.500 ( PROT CYS 122 C ) 105.63 ( PROT CYS 122 O ) 105.63 ( PROT GLY 123 N ) 105.63 ( PROT GLY 123 H ) 84.500 ( PROT GLY 123 CA ) 105.63 ( PROT GLY 123 C ) 105.63 ( PROT GLY 123 O ) 105.63 ( PROT PRO 124 N ) 105.63 ( PROT PRO 124 CD ) 84.500 ( PROT PRO 124 CA ) 105.63 ( PROT PRO 124 CB ) 84.500 ( PROT PRO 124 CG ) 84.500 ( PROT PRO 124 C ) 105.63 ( PROT PRO 124 O ) 105.63 ( PROT GLY 125 N ) 105.63 ( PROT GLY 125 H ) 84.500 ( PROT GLY 125 CA ) 105.63 ( PROT GLY 125 C ) 105.63 ( PROT GLY 125 O ) 105.63 ( PROT THR 126 N ) 105.63 ( PROT THR 126 H ) 84.500 ( PROT THR 126 CA ) 105.63 ( PROT THR 126 CB ) 84.500 ( PROT THR 126 OG1 ) 84.500 ( PROT THR 126 HG1 ) 84.500 ( PROT THR 126 CG2 ) 84.500 ( PROT THR 126 C ) 105.63 ( PROT THR 126 O ) 105.63 ( PROT LYS 127 N ) 105.63 ( PROT LYS 127 H ) 84.500 ( PROT LYS 127 CA ) 105.63 ( PROT LYS 127 CB ) 84.500 ( PROT LYS 127 CG ) 84.500 ( PROT LYS 127 CD ) 84.500 ( PROT LYS 127 CE ) 84.500 ( PROT LYS 127 NZ ) 84.500 ( PROT LYS 127 HZ1 ) 84.500 ( PROT LYS 127 HZ2 ) 84.500 ( PROT LYS 127 HZ3 ) 84.500 ( PROT LYS 127 C ) 105.63 ( PROT LYS 127 O ) 105.63 ( PROT LYS 128 N ) 105.63 ( PROT LYS 128 H ) 84.500 ( PROT LYS 128 CA ) 105.63 ( PROT LYS 128 CB ) 84.500 ( PROT LYS 128 CG ) 84.500 ( PROT LYS 128 CD ) 84.500 ( PROT LYS 128 CE ) 84.500 ( PROT LYS 128 NZ ) 84.500 ( PROT LYS 128 HZ1 ) 84.500 ( PROT LYS 128 HZ2 ) 84.500 ( PROT LYS 128 HZ3 ) 84.500 ( PROT LYS 128 C ) 105.63 ( PROT LYS 128 O ) 105.63 ( PROT VAL 129 N ) 105.63 ( PROT VAL 129 H ) 84.500 ( PROT VAL 129 CA ) 105.63 ( PROT VAL 129 CB ) 84.500 ( PROT VAL 129 CG1 ) 84.500 ( PROT VAL 129 CG2 ) 84.500 ( PROT VAL 129 C ) 105.63 ( PROT VAL 129 O ) 105.63 ( PROT HIS 130 N ) 105.63 ( PROT HIS 130 H ) 84.500 ( PROT HIS 130 CA ) 105.63 ( PROT HIS 130 CB ) 84.500 ( PROT HIS 130 CG ) 84.500 ( PROT HIS 130 ND1 ) 84.500 ( PROT HIS 130 HD1 ) 84.500 ( PROT HIS 130 CD2 ) 84.500 ( PROT HIS 130 NE2 ) 84.500 ( PROT HIS 130 CE1 ) 84.500 ( PROT HIS 130 C ) 105.63 ( PROT HIS 130 O ) 105.63 ( PROT VAL 131 N ) 105.63 ( PROT VAL 131 H ) 84.500 ( PROT VAL 131 CA ) 105.63 ( PROT VAL 131 CB ) 84.500 ( PROT VAL 131 CG1 ) 84.500 ( PROT VAL 131 CG2 ) 84.500 ( PROT VAL 131 C ) 105.63 ( PROT VAL 131 O ) 105.63 ( PROT ILE 132 N ) 105.63 ( PROT ILE 132 H ) 84.500 ( PROT ILE 132 CA ) 105.63 ( PROT ILE 132 CB ) 84.500 ( PROT ILE 132 CG2 ) 84.500 ( PROT ILE 132 CG1 ) 84.500 ( PROT ILE 132 CD ) 84.500 ( PROT ILE 132 C ) 105.63 ( PROT ILE 132 O ) 105.63 ( PROT PHE 133 N ) 105.63 ( PROT PHE 133 H ) 84.500 ( PROT PHE 133 CA ) 105.63 ( PROT PHE 133 CB ) 84.500 ( PROT PHE 133 CG ) 84.500 ( PROT PHE 133 CD1 ) 84.500 ( PROT PHE 133 CD2 ) 84.500 ( PROT PHE 133 CE1 ) 84.500 ( PROT PHE 133 CE2 ) 84.500 ( PROT PHE 133 CZ ) 84.500 ( PROT PHE 133 C ) 105.63 ( PROT PHE 133 O ) 105.63 ( PROT ASN 134 N ) 105.63 ( PROT ASN 134 H ) 84.500 ( PROT ASN 134 CA ) 105.63 ( PROT ASN 134 CB ) 84.500 ( PROT ASN 134 CG ) 84.500 ( PROT ASN 134 OD1 ) 84.500 ( PROT ASN 134 ND2 ) 84.500 ( PROT ASN 134 HD21 ) 84.500 ( PROT ASN 134 HD22 ) 84.500 ( PROT ASN 134 C ) 105.63 ( PROT ASN 134 O ) 105.63 ( PROT TYR 135 N ) 105.63 ( PROT TYR 135 H ) 84.500 ( PROT TYR 135 CA ) 105.63 ( PROT TYR 135 CB ) 84.500 ( PROT TYR 135 CG ) 84.500 ( PROT TYR 135 CD1 ) 84.500 ( PROT TYR 135 CE1 ) 84.500 ( PROT TYR 135 CD2 ) 84.500 ( PROT TYR 135 CE2 ) 84.500 ( PROT TYR 135 CZ ) 84.500 ( PROT TYR 135 OH ) 84.500 ( PROT TYR 135 HH ) 84.500 ( PROT TYR 135 C ) 105.63 ( PROT TYR 135 O ) 105.63 ( PROT LYS 136 N ) 105.63 ( PROT LYS 136 H ) 84.500 ( PROT LYS 136 CA ) 105.63 ( PROT LYS 136 CB ) 84.500 ( PROT LYS 136 CG ) 84.500 ( PROT LYS 136 CD ) 84.500 ( PROT LYS 136 CE ) 84.500 ( PROT LYS 136 NZ ) 84.500 ( PROT LYS 136 HZ1 ) 84.500 ( PROT LYS 136 HZ2 ) 84.500 ( PROT LYS 136 HZ3 ) 84.500 ( PROT LYS 136 C ) 105.63 ( PROT LYS 136 O ) 105.63 ( PROT GLY 137 N ) 105.63 ( PROT GLY 137 H ) 84.500 ( PROT GLY 137 CA ) 105.63 ( PROT GLY 137 C ) 105.63 ( PROT GLY 137 O ) 105.63 ( PROT LYS 138 N ) 105.63 ( PROT LYS 138 H ) 84.500 ( PROT LYS 138 CA ) 105.63 ( PROT LYS 138 CB ) 84.500 ( PROT LYS 138 CG ) 84.500 ( PROT LYS 138 CD ) 84.500 ( PROT LYS 138 CE ) 84.500 ( PROT LYS 138 NZ ) 84.500 ( PROT LYS 138 HZ1 ) 84.500 ( PROT LYS 138 HZ2 ) 84.500 ( PROT LYS 138 HZ3 ) 84.500 ( PROT LYS 138 C ) 105.63 ( PROT LYS 138 O ) 105.63 ( PROT ASN 139 N ) 105.63 ( PROT ASN 139 H ) 84.500 ( PROT ASN 139 CA ) 105.63 ( PROT ASN 139 CB ) 84.500 ( PROT ASN 139 CG ) 84.500 ( PROT ASN 139 OD1 ) 84.500 ( PROT ASN 139 ND2 ) 84.500 ( PROT ASN 139 HD21 ) 84.500 ( PROT ASN 139 HD22 ) 84.500 ( PROT ASN 139 C ) 105.63 ( PROT ASN 139 O ) 105.63 ( PROT VAL 140 N ) 105.63 ( PROT VAL 140 H ) 84.500 ( PROT VAL 140 CA ) 105.63 ( PROT VAL 140 CB ) 84.500 ( PROT VAL 140 CG1 ) 84.500 ( PROT VAL 140 CG2 ) 84.500 ( PROT VAL 140 C ) 105.63 ( PROT VAL 140 O ) 105.63 ( PROT LEU 141 N ) 105.63 ( PROT LEU 141 H ) 84.500 ( PROT LEU 141 CA ) 105.63 ( PROT LEU 141 CB ) 84.500 ( PROT LEU 141 CG ) 84.500 ( PROT LEU 141 CD1 ) 84.500 ( PROT LEU 141 CD2 ) 84.500 ( PROT LEU 141 C ) 105.63 ( PROT LEU 141 O ) 105.63 ( PROT ILE 142 N ) 105.63 ( PROT ILE 142 H ) 84.500 ( PROT ILE 142 CA ) 105.63 ( PROT ILE 142 CB ) 84.500 ( PROT ILE 142 CG2 ) 84.500 ( PROT ILE 142 CG1 ) 84.500 ( PROT ILE 142 CD ) 84.500 ( PROT ILE 142 C ) 105.63 ( PROT ILE 142 O ) 105.63 ( PROT ASN 143 N ) 105.63 ( PROT ASN 143 H ) 84.500 ( PROT ASN 143 CA ) 105.63 ( PROT ASN 143 CB ) 84.500 ( PROT ASN 143 CG ) 84.500 ( PROT ASN 143 OD1 ) 84.500 ( PROT ASN 143 ND2 ) 84.500 ( PROT ASN 143 HD21 ) 84.500 ( PROT ASN 143 HD22 ) 84.500 ( PROT ASN 143 C ) 105.63 ( PROT ASN 143 O ) 105.63 ( PROT LYS 144 N ) 105.63 ( PROT LYS 144 H ) 84.500 ( PROT LYS 144 CA ) 105.63 ( PROT LYS 144 CB ) 84.500 ( PROT LYS 144 CG ) 84.500 ( PROT LYS 144 CD ) 84.500 ( PROT LYS 144 CE ) 84.500 ( PROT LYS 144 NZ ) 84.500 ( PROT LYS 144 HZ1 ) 84.500 ( PROT LYS 144 HZ2 ) 84.500 ( PROT LYS 144 HZ3 ) 84.500 ( PROT LYS 144 C ) 105.63 ( PROT LYS 144 O ) 105.63 ( PROT ASP 145 N ) 105.63 ( PROT ASP 145 H ) 84.500 ( PROT ASP 145 CA ) 105.63 ( PROT ASP 145 CB ) 84.500 ( PROT ASP 145 CG ) 84.500 ( PROT ASP 145 OD1 ) 84.500 ( PROT ASP 145 OD2 ) 84.500 ( PROT ASP 145 C ) 105.63 ( PROT ASP 145 O ) 105.63 ( PROT ILE 146 N ) 105.63 ( PROT ILE 146 H ) 84.500 ( PROT ILE 146 CA ) 105.63 ( PROT ILE 146 CB ) 84.500 ( PROT ILE 146 CG2 ) 84.500 ( PROT ILE 146 CG1 ) 84.500 ( PROT ILE 146 CD ) 84.500 ( PROT ILE 146 C ) 105.63 ( PROT ILE 146 O ) 105.63 ( PROT ARG 147 N ) 105.63 ( PROT ARG 147 H ) 84.500 ( PROT ARG 147 CA ) 105.63 ( PROT ARG 147 CB ) 84.500 ( PROT ARG 147 CG ) 84.500 ( PROT ARG 147 CD ) 84.500 ( PROT ARG 147 NE ) 84.500 ( PROT ARG 147 HE ) 84.500 ( PROT ARG 147 CZ ) 84.500 ( PROT ARG 147 NH1 ) 84.500 ( PROT ARG 147 HH11 ) 84.500 ( PROT ARG 147 HH12 ) 84.500 ( PROT ARG 147 NH2 ) 84.500 ( PROT ARG 147 HH21 ) 84.500 ( PROT ARG 147 HH22 ) 84.500 ( PROT ARG 147 C ) 105.63 ( PROT ARG 147 O ) 105.63 ( PROT CYS 148 N ) 105.63 ( PROT CYS 148 H ) 84.500 ( PROT CYS 148 CA ) 105.63 ( PROT CYS 148 CB ) 84.500 ( PROT CYS 148 SG ) 84.500 ( PROT CYS 148 C ) 105.63 ( PROT CYS 148 O ) 105.63 ( PROT LYS 149 N ) 105.63 ( PROT LYS 149 H ) 84.500 ( PROT LYS 149 CA ) 105.63 ( PROT LYS 149 CB ) 84.500 ( PROT LYS 149 CG ) 84.500 ( PROT LYS 149 CD ) 84.500 ( PROT LYS 149 CE ) 84.500 ( PROT LYS 149 NZ ) 84.500 ( PROT LYS 149 HZ1 ) 84.500 ( PROT LYS 149 HZ2 ) 84.500 ( PROT LYS 149 HZ3 ) 84.500 ( PROT LYS 149 C ) 105.63 ( PROT LYS 149 O ) 105.63 ( PROT ASP 150 N ) 105.63 ( PROT ASP 150 H ) 84.500 ( PROT ASP 150 CA ) 105.63 ( PROT ASP 150 CB ) 84.500 ( PROT ASP 150 CG ) 84.500 ( PROT ASP 150 OD1 ) 84.500 ( PROT ASP 150 OD2 ) 84.500 ( PROT ASP 150 C ) 105.63 ( PROT ASP 150 O ) 105.63 ( PROT ASP 151 N ) 105.63 ( PROT ASP 151 H ) 84.500 ( PROT ASP 151 CA ) 105.63 ( PROT ASP 151 CB ) 84.500 ( PROT ASP 151 CG ) 84.500 ( PROT ASP 151 OD1 ) 84.500 ( PROT ASP 151 OD2 ) 84.500 ( PROT ASP 151 C ) 105.63 ( PROT ASP 151 O ) 105.63 ( PROT GLU 152 N ) 105.63 ( PROT GLU 152 H ) 84.500 ( PROT GLU 152 CA ) 105.63 ( PROT GLU 152 CB ) 84.500 ( PROT GLU 152 CG ) 84.500 ( PROT GLU 152 CD ) 84.500 ( PROT GLU 152 OE1 ) 84.500 ( PROT GLU 152 OE2 ) 84.500 ( PROT GLU 152 C ) 105.63 ( PROT GLU 152 O ) 105.63 ( PROT PHE 153 N ) 105.63 ( PROT PHE 153 H ) 84.500 ( PROT PHE 153 CA ) 105.63 ( PROT PHE 153 CB ) 84.500 ( PROT PHE 153 CG ) 84.500 ( PROT PHE 153 CD1 ) 84.500 ( PROT PHE 153 CD2 ) 84.500 ( PROT PHE 153 CE1 ) 84.500 ( PROT PHE 153 CE2 ) 84.500 ( PROT PHE 153 CZ ) 84.500 ( PROT PHE 153 C ) 105.63 ( PROT PHE 153 O ) 105.63 ( PROT THR 154 N ) 105.63 ( PROT THR 154 H ) 84.500 ( PROT THR 154 CA ) 105.63 ( PROT THR 154 CB ) 84.500 ( PROT THR 154 OG1 ) 84.500 ( PROT THR 154 HG1 ) 84.500 ( PROT THR 154 CG2 ) 84.500 ( PROT THR 154 C ) 105.63 ( PROT THR 154 O ) 105.63 ( PROT HIS 155 N ) 105.63 ( PROT HIS 155 H ) 84.500 ( PROT HIS 155 CA ) 105.63 ( PROT HIS 155 CB ) 84.500 ( PROT HIS 155 CG ) 84.500 ( PROT HIS 155 ND1 ) 84.500 ( PROT HIS 155 HD1 ) 84.500 ( PROT HIS 155 CD2 ) 84.500 ( PROT HIS 155 NE2 ) 84.500 ( PROT HIS 155 CE1 ) 84.500 ( PROT HIS 155 C ) 105.63 ( PROT HIS 155 O ) 105.63 ( PROT LEU 156 N ) 105.63 ( PROT LEU 156 H ) 84.500 ( PROT LEU 156 CA ) 105.63 ( PROT LEU 156 CB ) 84.500 ( PROT LEU 156 CG ) 84.500 ( PROT LEU 156 CD1 ) 84.500 ( PROT LEU 156 CD2 ) 84.500 ( PROT LEU 156 C ) 105.63 ( PROT LEU 156 O ) 105.63 ( PROT TYR 157 N ) 105.63 ( PROT TYR 157 H ) 84.500 ( PROT TYR 157 CA ) 105.63 ( PROT TYR 157 CB ) 84.500 ( PROT TYR 157 CG ) 84.500 ( PROT TYR 157 CD1 ) 84.500 ( PROT TYR 157 CE1 ) 84.500 ( PROT TYR 157 CD2 ) 84.500 ( PROT TYR 157 CE2 ) 84.500 ( PROT TYR 157 CZ ) 84.500 ( PROT TYR 157 OH ) 84.500 ( PROT TYR 157 HH ) 84.500 ( PROT TYR 157 C ) 105.63 ( PROT TYR 157 O ) 105.63 ( PROT THR 158 N ) 105.63 ( PROT THR 158 H ) 84.500 ( PROT THR 158 CA ) 105.63 ( PROT THR 158 CB ) 84.500 ( PROT THR 158 OG1 ) 84.500 ( PROT THR 158 HG1 ) 84.500 ( PROT THR 158 CG2 ) 84.500 ( PROT THR 158 C ) 105.63 ( PROT THR 158 O ) 105.63 ( PROT LEU 159 N ) 105.63 ( PROT LEU 159 H ) 84.500 ( PROT LEU 159 CA ) 105.63 ( PROT LEU 159 CB ) 84.500 ( PROT LEU 159 CG ) 84.500 ( PROT LEU 159 CD1 ) 84.500 ( PROT LEU 159 CD2 ) 84.500 ( PROT LEU 159 C ) 105.63 ( PROT LEU 159 O ) 105.63 ( PROT ILE 160 N ) 105.63 ( PROT ILE 160 H ) 84.500 ( PROT ILE 160 CA ) 105.63 ( PROT ILE 160 CB ) 84.500 ( PROT ILE 160 CG2 ) 84.500 ( PROT ILE 160 CG1 ) 84.500 ( PROT ILE 160 CD ) 84.500 ( PROT ILE 160 C ) 105.63 ( PROT ILE 160 O ) 105.63 ( PROT VAL 161 N ) 105.63 ( PROT VAL 161 H ) 84.500 ( PROT VAL 161 CA ) 105.63 ( PROT VAL 161 CB ) 84.500 ( PROT VAL 161 CG1 ) 84.500 ( PROT VAL 161 CG2 ) 84.500 ( PROT VAL 161 C ) 105.63 ( PROT VAL 161 O ) 105.63 ( PROT ARG 162 N ) 105.63 ( PROT ARG 162 H ) 84.500 ( PROT ARG 162 CA ) 105.63 ( PROT ARG 162 CB ) 84.500 ( PROT ARG 162 CG ) 84.500 ( PROT ARG 162 CD ) 84.500 ( PROT ARG 162 NE ) 84.500 ( PROT ARG 162 HE ) 84.500 ( PROT ARG 162 CZ ) 84.500 ( PROT ARG 162 NH1 ) 84.500 ( PROT ARG 162 HH11 ) 84.500 ( PROT ARG 162 HH12 ) 84.500 ( PROT ARG 162 NH2 ) 84.500 ( PROT ARG 162 HH21 ) 84.500 ( PROT ARG 162 HH22 ) 84.500 ( PROT ARG 162 C ) 105.63 ( PROT ARG 162 O ) 105.63 ( PROT PRO 163 N ) 105.63 ( PROT PRO 163 CD ) 84.500 ( PROT PRO 163 CA ) 105.63 ( PROT PRO 163 CB ) 84.500 ( PROT PRO 163 CG ) 84.500 ( PROT PRO 163 C ) 105.63 ( PROT PRO 163 O ) 105.63 ( PROT ASP 164 N ) 105.63 ( PROT ASP 164 H ) 84.500 ( PROT ASP 164 CA ) 105.63 ( PROT ASP 164 CB ) 84.500 ( PROT ASP 164 CG ) 84.500 ( PROT ASP 164 OD1 ) 84.500 ( PROT ASP 164 OD2 ) 84.500 ( PROT ASP 164 C ) 105.63 ( PROT ASP 164 O ) 105.63 ( PROT ASN 165 N ) 105.63 ( PROT ASN 165 H ) 84.500 ( PROT ASN 165 CA ) 105.63 ( PROT ASN 165 CB ) 84.500 ( PROT ASN 165 CG ) 84.500 ( PROT ASN 165 OD1 ) 84.500 ( PROT ASN 165 ND2 ) 84.500 ( PROT ASN 165 HD21 ) 84.500 ( PROT ASN 165 HD22 ) 84.500 ( PROT ASN 165 C ) 105.63 ( PROT ASN 165 O ) 105.63 ( PROT THR 166 N ) 105.63 ( PROT THR 166 H ) 84.500 ( PROT THR 166 CA ) 105.63 ( PROT THR 166 CB ) 84.500 ( PROT THR 166 OG1 ) 84.500 ( PROT THR 166 HG1 ) 84.500 ( PROT THR 166 CG2 ) 84.500 ( PROT THR 166 C ) 105.63 ( PROT THR 166 O ) 105.63 ( PROT TYR 167 N ) 105.63 ( PROT TYR 167 H ) 84.500 ( PROT TYR 167 CA ) 105.63 ( PROT TYR 167 CB ) 84.500 ( PROT TYR 167 CG ) 84.500 ( PROT TYR 167 CD1 ) 84.500 ( PROT TYR 167 CE1 ) 84.500 ( PROT TYR 167 CD2 ) 84.500 ( PROT TYR 167 CE2 ) 84.500 ( PROT TYR 167 CZ ) 84.500 ( PROT TYR 167 OH ) 84.500 ( PROT TYR 167 HH ) 84.500 ( PROT TYR 167 C ) 105.63 ( PROT TYR 167 O ) 105.63 ( PROT GLU 168 N ) 105.63 ( PROT GLU 168 H ) 84.500 ( PROT GLU 168 CA ) 105.63 ( PROT GLU 168 CB ) 84.500 ( PROT GLU 168 CG ) 84.500 ( PROT GLU 168 CD ) 84.500 ( PROT GLU 168 OE1 ) 84.500 ( PROT GLU 168 OE2 ) 84.500 ( PROT GLU 168 C ) 105.63 ( PROT GLU 168 O ) 105.63 ( PROT VAL 169 N ) 105.63 ( PROT VAL 169 H ) 84.500 ( PROT VAL 169 CA ) 105.63 ( PROT VAL 169 CB ) 84.500 ( PROT VAL 169 CG1 ) 84.500 ( PROT VAL 169 CG2 ) 84.500 ( PROT VAL 169 C ) 105.63 ( PROT VAL 169 O ) 105.63 ( PROT LYS 170 N ) 105.63 ( PROT LYS 170 H ) 84.500 ( PROT LYS 170 CA ) 105.63 ( PROT LYS 170 CB ) 84.500 ( PROT LYS 170 CG ) 84.500 ( PROT LYS 170 CD ) 84.500 ( PROT LYS 170 CE ) 84.500 ( PROT LYS 170 NZ ) 84.500 ( PROT LYS 170 HZ1 ) 84.500 ( PROT LYS 170 HZ2 ) 84.500 ( PROT LYS 170 HZ3 ) 84.500 ( PROT LYS 170 C ) 105.63 ( PROT LYS 170 O ) 105.63 ( PROT ILE 171 N ) 105.63 ( PROT ILE 171 H ) 84.500 ( PROT ILE 171 CA ) 105.63 ( PROT ILE 171 CB ) 84.500 ( PROT ILE 171 CG2 ) 84.500 ( PROT ILE 171 CG1 ) 84.500 ( PROT ILE 171 CD ) 84.500 ( PROT ILE 171 C ) 105.63 ( PROT ILE 171 O ) 105.63 ( PROT ASP 172 N ) 105.63 ( PROT ASP 172 H ) 84.500 ( PROT ASP 172 CA ) 105.63 ( PROT ASP 172 CB ) 84.500 ( PROT ASP 172 CG ) 84.500 ( PROT ASP 172 OD1 ) 84.500 ( PROT ASP 172 OD2 ) 84.500 ( PROT ASP 172 C ) 105.63 ( PROT ASP 172 O ) 105.63 ( PROT ASN 173 N ) 105.63 ( PROT ASN 173 H ) 84.500 ( PROT ASN 173 CA ) 105.63 ( PROT ASN 173 CB ) 84.500 ( PROT ASN 173 CG ) 84.500 ( PROT ASN 173 OD1 ) 84.500 ( PROT ASN 173 ND2 ) 84.500 ( PROT ASN 173 HD21 ) 84.500 ( PROT ASN 173 HD22 ) 84.500 ( PROT ASN 173 C ) 105.63 ( PROT ASN 173 O ) 105.63 ( PROT SER 174 N ) 105.63 ( PROT SER 174 H ) 84.500 ( PROT SER 174 CA ) 105.63 ( PROT SER 174 CB ) 84.500 ( PROT SER 174 OG ) 84.500 ( PROT SER 174 HG ) 84.500 ( PROT SER 174 C ) 105.63 ( PROT SER 174 O ) 105.63 ( PROT GLN 175 N ) 105.63 ( PROT GLN 175 H ) 84.500 ( PROT GLN 175 CA ) 105.63 ( PROT GLN 175 CB ) 84.500 ( PROT GLN 175 CG ) 84.500 ( PROT GLN 175 CD ) 84.500 ( PROT GLN 175 OE1 ) 84.500 ( PROT GLN 175 NE2 ) 84.500 ( PROT GLN 175 HE21 ) 84.500 ( PROT GLN 175 HE22 ) 84.500 ( PROT GLN 175 C ) 105.63 ( PROT GLN 175 O ) 105.63 ( PROT VAL 176 N ) 105.63 ( PROT VAL 176 H ) 84.500 ( PROT VAL 176 CA ) 105.63 ( PROT VAL 176 CB ) 84.500 ( PROT VAL 176 CG1 ) 84.500 ( PROT VAL 176 CG2 ) 84.500 ( PROT VAL 176 C ) 105.63 ( PROT VAL 176 O ) 105.63 ( PROT GLU 177 N ) 105.63 ( PROT GLU 177 H ) 84.500 ( PROT GLU 177 CA ) 105.63 ( PROT GLU 177 CB ) 84.500 ( PROT GLU 177 CG ) 84.500 ( PROT GLU 177 CD ) 84.500 ( PROT GLU 177 OE1 ) 84.500 ( PROT GLU 177 OE2 ) 84.500 ( PROT GLU 177 C ) 105.63 ( PROT GLU 177 O ) 105.63 ( PROT SER 178 N ) 105.63 ( PROT SER 178 H ) 84.500 ( PROT SER 178 CA ) 105.63 ( PROT SER 178 CB ) 84.500 ( PROT SER 178 OG ) 84.500 ( PROT SER 178 HG ) 84.500 ( PROT SER 178 C ) 105.63 ( PROT SER 178 O ) 105.63 ( PROT GLY 179 N ) 105.63 ( PROT GLY 179 H ) 84.500 ( PROT GLY 179 CA ) 105.63 ( PROT GLY 179 C ) 105.63 ( PROT GLY 179 O ) 105.63 ( PROT SER 180 N ) 105.63 ( PROT SER 180 H ) 84.500 ( PROT SER 180 CA ) 105.63 ( PROT SER 180 CB ) 84.500 ( PROT SER 180 OG ) 84.500 ( PROT SER 180 HG ) 84.500 ( PROT SER 180 C ) 105.63 ( PROT SER 180 O ) 105.63 ( PROT LEU 181 N ) 105.63 ( PROT LEU 181 H ) 84.500 ( PROT LEU 181 CA ) 105.63 ( PROT LEU 181 CB ) 84.500 ( PROT LEU 181 CG ) 84.500 ( PROT LEU 181 CD1 ) 84.500 ( PROT LEU 181 CD2 ) 84.500 ( PROT LEU 181 C ) 105.63 ( PROT LEU 181 O ) 105.63 ( PROT GLU 182 N ) 105.63 ( PROT GLU 182 H ) 84.500 ( PROT GLU 182 CA ) 105.63 ( PROT GLU 182 CB ) 84.500 ( PROT GLU 182 CG ) 84.500 ( PROT GLU 182 CD ) 84.500 ( PROT GLU 182 OE1 ) 84.500 ( PROT GLU 182 OE2 ) 84.500 ( PROT GLU 182 C ) 105.63 ( PROT GLU 182 O ) 105.63 ( PROT ASP 183 N ) 105.63 ( PROT ASP 183 H ) 84.500 ( PROT ASP 183 CA ) 105.63 ( PROT ASP 183 CB ) 84.500 ( PROT ASP 183 CG ) 84.500 ( PROT ASP 183 OD1 ) 84.500 ( PROT ASP 183 OD2 ) 84.500 ( PROT ASP 183 C ) 105.63 ( PROT ASP 183 O ) 105.63 ( PROT ASP 184 N ) 105.63 ( PROT ASP 184 H ) 84.500 ( PROT ASP 184 CA ) 105.63 ( PROT ASP 184 CB ) 84.500 ( PROT ASP 184 CG ) 84.500 ( PROT ASP 184 OD1 ) 84.500 ( PROT ASP 184 OD2 ) 84.500 ( PROT ASP 184 C ) 105.63 ( PROT ASP 184 O ) 105.63 ( PROT TRP 185 N ) 105.63 ( PROT TRP 185 H ) 84.500 ( PROT TRP 185 CA ) 105.63 ( PROT TRP 185 CB ) 84.500 ( PROT TRP 185 CG ) 84.500 ( PROT TRP 185 CD2 ) 84.500 ( PROT TRP 185 CE2 ) 84.500 ( PROT TRP 185 CE3 ) 84.500 ( PROT TRP 185 CD1 ) 84.500 ( PROT TRP 185 NE1 ) 84.500 ( PROT TRP 185 HE1 ) 84.500 ( PROT TRP 185 CZ2 ) 84.500 ( PROT TRP 185 CZ3 ) 84.500 ( PROT TRP 185 CH2 ) 84.500 ( PROT TRP 185 C ) 105.63 ( PROT TRP 185 O ) 105.63 ( PROT ASP 186 N ) 105.63 ( PROT ASP 186 H ) 84.500 ( PROT ASP 186 CA ) 105.63 ( PROT ASP 186 CB ) 84.500 ( PROT ASP 186 CG ) 84.500 ( PROT ASP 186 OD1 ) 84.500 ( PROT ASP 186 OD2 ) 84.500 ( PROT ASP 186 C ) 105.63 ( PROT ASP 186 O ) 105.63 ( PROT PHE 187 N ) 105.63 ( PROT PHE 187 H ) 84.500 ( PROT PHE 187 CA ) 105.63 ( PROT PHE 187 CB ) 84.500 ( PROT PHE 187 CG ) 84.500 ( PROT PHE 187 CD1 ) 84.500 ( PROT PHE 187 CD2 ) 84.500 ( PROT PHE 187 CE1 ) 84.500 ( PROT PHE 187 CE2 ) 84.500 ( PROT PHE 187 CZ ) 84.500 ( PROT PHE 187 C ) 105.63 ( PROT PHE 187 O ) 105.63 ( PROT PRO 188 N ) 105.63 ( PROT PRO 188 CD ) 84.500 ( PROT PRO 188 CA ) 105.63 ( PROT PRO 188 CB ) 84.500 ( PROT PRO 188 CG ) 84.500 ( PROT PRO 188 C ) 105.63 ( PROT PRO 188 O ) 105.63 ( PROT SER 189 N ) 105.63 ( PROT SER 189 H ) 84.500 ( PROT SER 189 CA ) 105.63 ( PROT SER 189 CB ) 84.500 ( PROT SER 189 OG ) 84.500 ( PROT SER 189 HG ) 84.500 ( PROT SER 189 C ) 105.63 ( PROT SER 189 O ) 105.63 ( PROT ILE 190 N ) 105.63 ( PROT ILE 190 H ) 84.500 ( PROT ILE 190 CA ) 105.63 ( PROT ILE 190 CB ) 84.500 ( PROT ILE 190 CG2 ) 84.500 ( PROT ILE 190 CG1 ) 84.500 ( PROT ILE 190 CD ) 84.500 ( PROT ILE 190 C ) 105.63 ( PROT ILE 190 O ) 105.63 ( PROT TYR 191 N ) 105.63 ( PROT TYR 191 H ) 84.500 ( PROT TYR 191 CA ) 105.63 ( PROT TYR 191 CB ) 84.500 ( PROT TYR 191 CG ) 84.500 ( PROT TYR 191 CD1 ) 84.500 ( PROT TYR 191 CE1 ) 84.500 ( PROT TYR 191 CD2 ) 84.500 ( PROT TYR 191 CE2 ) 84.500 ( PROT TYR 191 CZ ) 84.500 ( PROT TYR 191 OH ) 84.500 ( PROT TYR 191 HH ) 84.500 ( PROT TYR 191 C ) 105.63 ( PROT TYR 191 O ) 105.63 ( PROT ALA 192 N ) 105.63 ( PROT ALA 192 H ) 84.500 ( PROT ALA 192 CA ) 105.63 ( PROT ALA 192 CB ) 84.500 ( PROT ALA 192 C ) 105.63 ( PROT ALA 192 O ) 105.63 ( PROT TYR 193 N ) 105.63 ( PROT TYR 193 H ) 84.500 ( PROT TYR 193 CA ) 105.63 ( PROT TYR 193 CB ) 84.500 ( PROT TYR 193 CG ) 84.500 ( PROT TYR 193 CD1 ) 84.500 ( PROT TYR 193 CE1 ) 84.500 ( PROT TYR 193 CD2 ) 84.500 ( PROT TYR 193 CE2 ) 84.500 ( PROT TYR 193 CZ ) 84.500 ( PROT TYR 193 OH ) 84.500 ( PROT TYR 193 HH ) 84.500 ( PROT TYR 193 C ) 105.63 ( PROT TYR 193 O ) 105.63 ( PROT ASP 194 N ) 105.63 ( PROT ASP 194 H ) 84.500 ( PROT ASP 194 CA ) 105.63 ( PROT ASP 194 CB ) 84.500 ( PROT ASP 194 CG ) 84.500 ( PROT ASP 194 OD1 ) 84.500 ( PROT ASP 194 OD2 ) 84.500 ( PROT ASP 194 C ) 105.63 ( PROT ASP 194 O ) 105.63 ( PROT ASN 195 N ) 105.63 ( PROT ASN 195 H ) 84.500 ( PROT ASN 195 CA ) 105.63 ( PROT ASN 195 CB ) 84.500 ( PROT ASN 195 CG ) 84.500 ( PROT ASN 195 OD1 ) 84.500 ( PROT ASN 195 ND2 ) 84.500 ( PROT ASN 195 HD21 ) 84.500 ( PROT ASN 195 HD22 ) 84.500 ( PROT ASN 195 C ) 105.63 ( PROT ASN 195 O ) 105.63 ( PROT PHE 196 N ) 105.63 ( PROT PHE 196 H ) 84.500 ( PROT PHE 196 CA ) 105.63 ( PROT PHE 196 CB ) 84.500 ( PROT PHE 196 CG ) 84.500 ( PROT PHE 196 CD1 ) 84.500 ( PROT PHE 196 CD2 ) 84.500 ( PROT PHE 196 CE1 ) 84.500 ( PROT PHE 196 CE2 ) 84.500 ( PROT PHE 196 CZ ) 84.500 ( PROT PHE 196 C ) 105.63 ( PROT PHE 196 O ) 105.63 ( PROT GLY 197 N ) 105.63 ( PROT GLY 197 H ) 84.500 ( PROT GLY 197 CA ) 105.63 ( PROT GLY 197 C ) 105.63 ( PROT GLY 197 O ) 105.63 ( PROT VAL 198 N ) 105.63 ( PROT VAL 198 H ) 84.500 ( PROT VAL 198 CA ) 105.63 ( PROT VAL 198 CB ) 84.500 ( PROT VAL 198 CG1 ) 84.500 ( PROT VAL 198 CG2 ) 84.500 ( PROT VAL 198 C ) 105.63 ( PROT VAL 198 O ) 105.63 ( PROT LEU 199 N ) 105.63 ( PROT LEU 199 H ) 84.500 ( PROT LEU 199 CA ) 105.63 ( PROT LEU 199 CB ) 84.500 ( PROT LEU 199 CG ) 84.500 ( PROT LEU 199 CD1 ) 84.500 ( PROT LEU 199 CD2 ) 84.500 ( PROT LEU 199 C ) 105.63 ( PROT LEU 199 O ) 105.63 ( PROT GLY 200 N ) 105.63 ( PROT GLY 200 H ) 84.500 ( PROT GLY 200 CA ) 105.63 ( PROT GLY 200 C ) 105.63 ( PROT GLY 200 O ) 105.63 ( PROT LEU 201 N ) 105.63 ( PROT LEU 201 H ) 84.500 ( PROT LEU 201 CA ) 105.63 ( PROT LEU 201 CB ) 84.500 ( PROT LEU 201 CG ) 84.500 ( PROT LEU 201 CD1 ) 84.500 ( PROT LEU 201 CD2 ) 84.500 ( PROT LEU 201 C ) 105.63 ( PROT LEU 201 O ) 105.63 ( PROT ASP 202 N ) 105.63 ( PROT ASP 202 H ) 84.500 ( PROT ASP 202 CA ) 105.63 ( PROT ASP 202 CB ) 84.500 ( PROT ASP 202 CG ) 84.500 ( PROT ASP 202 OD1 ) 84.500 ( PROT ASP 202 OD2 ) 84.500 ( PROT ASP 202 C ) 105.63 ( PROT ASP 202 O ) 105.63 ( PROT LEU 203 N ) 105.63 ( PROT LEU 203 H ) 84.500 ( PROT LEU 203 CA ) 105.63 ( PROT LEU 203 CB ) 84.500 ( PROT LEU 203 CG ) 84.500 ( PROT LEU 203 CD1 ) 84.500 ( PROT LEU 203 CD2 ) 84.500 ( PROT LEU 203 C ) 105.63 ( PROT LEU 203 O ) 105.63 ( PROT TRP 204 N ) 105.63 ( PROT TRP 204 H ) 84.500 ( PROT TRP 204 CA ) 105.63 ( PROT TRP 204 CB ) 84.500 ( PROT TRP 204 CG ) 84.500 ( PROT TRP 204 CD2 ) 84.500 ( PROT TRP 204 CE2 ) 84.500 ( PROT TRP 204 CE3 ) 84.500 ( PROT TRP 204 CD1 ) 84.500 ( PROT TRP 204 NE1 ) 84.500 ( PROT TRP 204 HE1 ) 84.500 ( PROT TRP 204 CZ2 ) 84.500 ( PROT TRP 204 CZ3 ) 84.500 ( PROT TRP 204 CH2 ) 84.500 ( PROT TRP 204 C ) 105.63 ( PROT TRP 204 O ) 105.63 ( PROT GLN 205 N ) 105.63 ( PROT GLN 205 H ) 84.500 ( PROT GLN 205 CA ) 105.63 ( PROT GLN 205 CB ) 84.500 ( PROT GLN 205 CG ) 84.500 ( PROT GLN 205 CD ) 84.500 ( PROT GLN 205 OE1 ) 84.500 ( PROT GLN 205 NE2 ) 84.500 ( PROT GLN 205 HE21 ) 84.500 ( PROT GLN 205 HE22 ) 84.500 ( PROT GLN 205 C ) 105.63 ( PROT GLN 205 O ) 105.63 ( PROT VAL 206 N ) 105.63 ( PROT VAL 206 H ) 84.500 ( PROT VAL 206 CA ) 105.63 ( PROT VAL 206 CB ) 84.500 ( PROT VAL 206 CG1 ) 84.500 ( PROT VAL 206 CG2 ) 84.500 ( PROT VAL 206 C ) 105.63 ( PROT VAL 206 O ) 105.63 ( PROT LYS 207 N ) 105.63 ( PROT LYS 207 H ) 84.500 ( PROT LYS 207 CA ) 105.63 ( PROT LYS 207 CB ) 84.500 ( PROT LYS 207 CG ) 84.500 ( PROT LYS 207 CD ) 84.500 ( PROT LYS 207 CE ) 84.500 ( PROT LYS 207 NZ ) 84.500 ( PROT LYS 207 HZ1 ) 84.500 ( PROT LYS 207 HZ2 ) 84.500 ( PROT LYS 207 HZ3 ) 84.500 ( PROT LYS 207 C ) 105.63 ( PROT LYS 207 O ) 105.63 ( PROT SER 208 N ) 105.63 ( PROT SER 208 H ) 84.500 ( PROT SER 208 CA ) 105.63 ( PROT SER 208 CB ) 84.500 ( PROT SER 208 OG ) 84.500 ( PROT SER 208 HG ) 84.500 ( PROT SER 208 C ) 105.63 ( PROT SER 208 O ) 105.63 ( PROT GLY 209 N ) 105.63 ( PROT GLY 209 H ) 84.500 ( PROT GLY 209 CA ) 105.63 ( PROT GLY 209 C ) 105.63 ( PROT GLY 209 O ) 105.63 ( PROT THR 210 N ) 105.63 ( PROT THR 210 H ) 84.500 ( PROT THR 210 CA ) 105.63 ( PROT THR 210 CB ) 84.500 ( PROT THR 210 OG1 ) 84.500 ( PROT THR 210 HG1 ) 84.500 ( PROT THR 210 CG2 ) 84.500 ( PROT THR 210 C ) 105.63 ( PROT THR 210 O ) 105.63 ( PROT ILE 211 N ) 105.63 ( PROT ILE 211 H ) 84.500 ( PROT ILE 211 CA ) 105.63 ( PROT ILE 211 CB ) 84.500 ( PROT ILE 211 CG2 ) 84.500 ( PROT ILE 211 CG1 ) 84.500 ( PROT ILE 211 CD ) 84.500 ( PROT ILE 211 C ) 105.63 ( PROT ILE 211 O ) 105.63 ( PROT PHE 212 N ) 105.63 ( PROT PHE 212 H ) 84.500 ( PROT PHE 212 CA ) 105.63 ( PROT PHE 212 CB ) 84.500 ( PROT PHE 212 CG ) 84.500 ( PROT PHE 212 CD1 ) 84.500 ( PROT PHE 212 CD2 ) 84.500 ( PROT PHE 212 CE1 ) 84.500 ( PROT PHE 212 CE2 ) 84.500 ( PROT PHE 212 CZ ) 84.500 ( PROT PHE 212 C ) 105.63 ( PROT PHE 212 O ) 105.63 ( PROT ASP 213 N ) 105.63 ( PROT ASP 213 H ) 84.500 ( PROT ASP 213 CA ) 105.63 ( PROT ASP 213 CB ) 84.500 ( PROT ASP 213 CG ) 84.500 ( PROT ASP 213 OD1 ) 84.500 ( PROT ASP 213 OD2 ) 84.500 ( PROT ASP 213 C ) 105.63 ( PROT ASP 213 O ) 105.63 ( PROT ASN 214 N ) 105.63 ( PROT ASN 214 H ) 84.500 ( PROT ASN 214 CA ) 105.63 ( PROT ASN 214 CB ) 84.500 ( PROT ASN 214 CG ) 84.500 ( PROT ASN 214 OD1 ) 84.500 ( PROT ASN 214 ND2 ) 84.500 ( PROT ASN 214 HD21 ) 84.500 ( PROT ASN 214 HD22 ) 84.500 ( PROT ASN 214 C ) 105.63 ( PROT ASN 214 O ) 105.63 ( PROT PHE 215 N ) 105.63 ( PROT PHE 215 H ) 84.500 ( PROT PHE 215 CA ) 105.63 ( PROT PHE 215 CB ) 84.500 ( PROT PHE 215 CG ) 84.500 ( PROT PHE 215 CD1 ) 84.500 ( PROT PHE 215 CD2 ) 84.500 ( PROT PHE 215 CE1 ) 84.500 ( PROT PHE 215 CE2 ) 84.500 ( PROT PHE 215 CZ ) 84.500 ( PROT PHE 215 C ) 105.63 ( PROT PHE 215 O ) 105.63 ( PROT LEU 216 N ) 105.63 ( PROT LEU 216 H ) 84.500 ( PROT LEU 216 CA ) 105.63 ( PROT LEU 216 CB ) 84.500 ( PROT LEU 216 CG ) 84.500 ( PROT LEU 216 CD1 ) 84.500 ( PROT LEU 216 CD2 ) 84.500 ( PROT LEU 216 C ) 105.63 ( PROT LEU 216 O ) 105.63 ( PROT ILE 217 N ) 105.63 ( PROT ILE 217 H ) 84.500 ( PROT ILE 217 CA ) 105.63 ( PROT ILE 217 CB ) 84.500 ( PROT ILE 217 CG2 ) 84.500 ( PROT ILE 217 CG1 ) 84.500 ( PROT ILE 217 CD ) 84.500 ( PROT ILE 217 C ) 105.63 ( PROT ILE 217 O ) 105.63 ( PROT THR 218 N ) 105.63 ( PROT THR 218 H ) 84.500 ( PROT THR 218 CA ) 105.63 ( PROT THR 218 CB ) 84.500 ( PROT THR 218 OG1 ) 84.500 ( PROT THR 218 HG1 ) 84.500 ( PROT THR 218 CG2 ) 84.500 ( PROT THR 218 C ) 105.63 ( PROT THR 218 O ) 105.63 ( PROT ASN 219 N ) 105.63 ( PROT ASN 219 H ) 84.500 ( PROT ASN 219 CA ) 105.63 ( PROT ASN 219 CB ) 84.500 ( PROT ASN 219 CG ) 84.500 ( PROT ASN 219 OD1 ) 84.500 ( PROT ASN 219 ND2 ) 84.500 ( PROT ASN 219 HD21 ) 84.500 ( PROT ASN 219 HD22 ) 84.500 ( PROT ASN 219 C ) 105.63 ( PROT ASN 219 O ) 105.63 ( PROT ASP 220 N ) 105.63 ( PROT ASP 220 H ) 84.500 ( PROT ASP 220 CA ) 105.63 ( PROT ASP 220 CB ) 84.500 ( PROT ASP 220 CG ) 84.500 ( PROT ASP 220 OD1 ) 84.500 ( PROT ASP 220 OD2 ) 84.500 ( PROT ASP 220 C ) 105.63 ( PROT ASP 220 O ) 105.63 ( PROT GLU 221 N ) 105.63 ( PROT GLU 221 H ) 84.500 ( PROT GLU 221 CA ) 105.63 ( PROT GLU 221 CB ) 84.500 ( PROT GLU 221 CG ) 84.500 ( PROT GLU 221 CD ) 84.500 ( PROT GLU 221 OE1 ) 84.500 ( PROT GLU 221 OE2 ) 84.500 ( PROT GLU 221 C ) 105.63 ( PROT GLU 221 O ) 105.63 ( PROT ALA 222 N ) 105.63 ( PROT ALA 222 H ) 84.500 ( PROT ALA 222 CA ) 105.63 ( PROT ALA 222 CB ) 84.500 ( PROT ALA 222 C ) 105.63 ( PROT ALA 222 O ) 105.63 ( PROT TYR 223 N ) 105.63 ( PROT TYR 223 H ) 84.500 ( PROT TYR 223 CA ) 105.63 ( PROT TYR 223 CB ) 84.500 ( PROT TYR 223 CG ) 84.500 ( PROT TYR 223 CD1 ) 84.500 ( PROT TYR 223 CE1 ) 84.500 ( PROT TYR 223 CD2 ) 84.500 ( PROT TYR 223 CE2 ) 84.500 ( PROT TYR 223 CZ ) 84.500 ( PROT TYR 223 OH ) 84.500 ( PROT TYR 223 HH ) 84.500 ( PROT TYR 223 C ) 105.63 ( PROT TYR 223 O ) 105.63 ( PROT ALA 224 N ) 105.63 ( PROT ALA 224 H ) 84.500 ( PROT ALA 224 CA ) 105.63 ( PROT ALA 224 CB ) 84.500 ( PROT ALA 224 C ) 105.63 ( PROT ALA 224 O ) 105.63 ( PROT GLU 225 N ) 105.63 ( PROT GLU 225 H ) 84.500 ( PROT GLU 225 CA ) 105.63 ( PROT GLU 225 CB ) 84.500 ( PROT GLU 225 CG ) 84.500 ( PROT GLU 225 CD ) 84.500 ( PROT GLU 225 OE1 ) 84.500 ( PROT GLU 225 OE2 ) 84.500 ( PROT GLU 225 C ) 105.63 ( PROT GLU 225 O ) 105.63 ( PROT GLU 226 N ) 105.63 ( PROT GLU 226 H ) 84.500 ( PROT GLU 226 CA ) 105.63 ( PROT GLU 226 CB ) 84.500 ( PROT GLU 226 CG ) 84.500 ( PROT GLU 226 CD ) 84.500 ( PROT GLU 226 OE1 ) 84.500 ( PROT GLU 226 OE2 ) 84.500 ( PROT GLU 226 C ) 105.63 ( PROT GLU 226 O ) 105.63 ( PROT PHE 227 N ) 105.63 ( PROT PHE 227 H ) 84.500 ( PROT PHE 227 CA ) 105.63 ( PROT PHE 227 CB ) 84.500 ( PROT PHE 227 CG ) 84.500 ( PROT PHE 227 CD1 ) 84.500 ( PROT PHE 227 CD2 ) 84.500 ( PROT PHE 227 CE1 ) 84.500 ( PROT PHE 227 CE2 ) 84.500 ( PROT PHE 227 CZ ) 84.500 ( PROT PHE 227 C ) 105.63 ( PROT PHE 227 O ) 105.63 ( PROT GLY 228 N ) 105.63 ( PROT GLY 228 H ) 84.500 ( PROT GLY 228 CA ) 105.63 ( PROT GLY 228 C ) 105.63 ( PROT GLY 228 O ) 105.63 ( PROT ASN 229 N ) 105.63 ( PROT ASN 229 H ) 84.500 ( PROT ASN 229 CA ) 105.63 ( PROT ASN 229 CB ) 84.500 ( PROT ASN 229 CG ) 84.500 ( PROT ASN 229 OD1 ) 84.500 ( PROT ASN 229 ND2 ) 84.500 ( PROT ASN 229 HD21 ) 84.500 ( PROT ASN 229 HD22 ) 84.500 ( PROT ASN 229 C ) 105.63 ( PROT ASN 229 O ) 105.63 ( PROT GLU 230 N ) 105.63 ( PROT GLU 230 H ) 84.500 ( PROT GLU 230 CA ) 105.63 ( PROT GLU 230 CB ) 84.500 ( PROT GLU 230 CG ) 84.500 ( PROT GLU 230 CD ) 84.500 ( PROT GLU 230 OE1 ) 84.500 ( PROT GLU 230 OE2 ) 84.500 ( PROT GLU 230 C ) 105.63 ( PROT GLU 230 O ) 105.63 ( PROT THR 231 N ) 105.63 ( PROT THR 231 H ) 84.500 ( PROT THR 231 CA ) 105.63 ( PROT THR 231 CB ) 84.500 ( PROT THR 231 OG1 ) 84.500 ( PROT THR 231 HG1 ) 84.500 ( PROT THR 231 CG2 ) 84.500 ( PROT THR 231 C ) 105.63 ( PROT THR 231 O ) 105.63 ( PROT TRP 232 N ) 105.63 ( PROT TRP 232 H ) 84.500 ( PROT TRP 232 CA ) 105.63 ( PROT TRP 232 CB ) 84.500 ( PROT TRP 232 CG ) 84.500 ( PROT TRP 232 CD2 ) 84.500 ( PROT TRP 232 CE2 ) 84.500 ( PROT TRP 232 CE3 ) 84.500 ( PROT TRP 232 CD1 ) 84.500 ( PROT TRP 232 NE1 ) 84.500 ( PROT TRP 232 HE1 ) 84.500 ( PROT TRP 232 CZ2 ) 84.500 ( PROT TRP 232 CZ3 ) 84.500 ( PROT TRP 232 CH2 ) 84.500 ( PROT TRP 232 C ) 105.63 ( PROT TRP 232 O ) 105.63 ( PROT GLY 233 N ) 105.63 ( PROT GLY 233 H ) 84.500 ( PROT GLY 233 CA ) 105.63 ( PROT GLY 233 C ) 105.63 ( PROT GLY 233 O ) 105.63 ( PROT VAL 234 N ) 105.63 ( PROT VAL 234 H ) 84.500 ( PROT VAL 234 CA ) 105.63 ( PROT VAL 234 CB ) 84.500 ( PROT VAL 234 CG1 ) 84.500 ( PROT VAL 234 CG2 ) 84.500 ( PROT VAL 234 C ) 105.63 ( PROT VAL 234 O ) 105.63 ( PROT THR 235 N ) 105.63 ( PROT THR 235 H ) 84.500 ( PROT THR 235 CA ) 105.63 ( PROT THR 235 CB ) 84.500 ( PROT THR 235 OG1 ) 84.500 ( PROT THR 235 HG1 ) 84.500 ( PROT THR 235 CG2 ) 84.500 ( PROT THR 235 C ) 105.63 ( PROT THR 235 O ) 105.63 ( PROT LYS 236 N ) 105.63 ( PROT LYS 236 H ) 84.500 ( PROT LYS 236 CA ) 105.63 ( PROT LYS 236 CB ) 84.500 ( PROT LYS 236 CG ) 84.500 ( PROT LYS 236 CD ) 84.500 ( PROT LYS 236 CE ) 84.500 ( PROT LYS 236 NZ ) 84.500 ( PROT LYS 236 HZ1 ) 84.500 ( PROT LYS 236 HZ2 ) 84.500 ( PROT LYS 236 HZ3 ) 84.500 ( PROT LYS 236 C ) 105.63 ( PROT LYS 236 O ) 105.63 ( PROT ALA 237 N ) 105.63 ( PROT ALA 237 H ) 84.500 ( PROT ALA 237 CA ) 105.63 ( PROT ALA 237 CB ) 84.500 ( PROT ALA 237 C ) 105.63 ( PROT ALA 237 O ) 105.63 ( PROT ALA 238 N ) 105.63 ( PROT ALA 238 H ) 84.500 ( PROT ALA 238 CA ) 105.63 ( PROT ALA 238 CB ) 84.500 ( PROT ALA 238 C ) 105.63 ( PROT ALA 238 O ) 105.63 ( PROT GLU 239 N ) 105.63 ( PROT GLU 239 H ) 84.500 ( PROT GLU 239 CA ) 105.63 ( PROT GLU 239 CB ) 84.500 ( PROT GLU 239 CG ) 84.500 ( PROT GLU 239 CD ) 84.500 ( PROT GLU 239 OE1 ) 84.500 ( PROT GLU 239 OE2 ) 84.500 ( PROT GLU 239 C ) 105.63 ( PROT GLU 239 O ) 105.63 ( PROT LYS 240 N ) 105.63 ( PROT LYS 240 H ) 84.500 ( PROT LYS 240 CA ) 105.63 ( PROT LYS 240 CB ) 84.500 ( PROT LYS 240 CG ) 84.500 ( PROT LYS 240 CD ) 84.500 ( PROT LYS 240 CE ) 84.500 ( PROT LYS 240 NZ ) 84.500 ( PROT LYS 240 HZ1 ) 84.500 ( PROT LYS 240 HZ2 ) 84.500 ( PROT LYS 240 HZ3 ) 84.500 ( PROT LYS 240 C ) 105.63 ( PROT LYS 240 O ) 105.63 ( PROT GLN 241 N ) 105.63 ( PROT GLN 241 H ) 84.500 ( PROT GLN 241 CA ) 105.63 ( PROT GLN 241 CB ) 84.500 ( PROT GLN 241 CG ) 84.500 ( PROT GLN 241 CD ) 84.500 ( PROT GLN 241 OE1 ) 84.500 ( PROT GLN 241 NE2 ) 84.500 ( PROT GLN 241 HE21 ) 84.500 ( PROT GLN 241 HE22 ) 84.500 ( PROT GLN 241 C ) 105.63 ( PROT GLN 241 O ) 105.63 ( PROT MET 242 N ) 105.63 ( PROT MET 242 H ) 84.500 ( PROT MET 242 CA ) 105.63 ( PROT MET 242 CB ) 84.500 ( PROT MET 242 CG ) 84.500 ( PROT MET 242 SD ) 84.500 ( PROT MET 242 CE ) 84.500 ( PROT MET 242 C ) 105.63 ( PROT MET 242 O ) 105.63 ( PROT LYS 243 N ) 105.63 ( PROT LYS 243 H ) 84.500 ( PROT LYS 243 CA ) 105.63 ( PROT LYS 243 CB ) 84.500 ( PROT LYS 243 CG ) 84.500 ( PROT LYS 243 CD ) 84.500 ( PROT LYS 243 CE ) 84.500 ( PROT LYS 243 NZ ) 84.500 ( PROT LYS 243 HZ1 ) 84.500 ( PROT LYS 243 HZ2 ) 84.500 ( PROT LYS 243 HZ3 ) 84.500 ( PROT LYS 243 C ) 105.63 ( PROT LYS 243 O ) 105.63 ( PROT ASP 244 N ) 105.63 ( PROT ASP 244 H ) 84.500 ( PROT ASP 244 CA ) 105.63 ( PROT ASP 244 CB ) 84.500 ( PROT ASP 244 CG ) 84.500 ( PROT ASP 244 OD1 ) 84.500 ( PROT ASP 244 OD2 ) 84.500 ( PROT ASP 244 C ) 105.63 ( PROT ASP 244 O ) 105.63 ( PROT LYS 245 N ) 105.63 ( PROT LYS 245 H ) 84.500 ( PROT LYS 245 CA ) 105.63 ( PROT LYS 245 CB ) 84.500 ( PROT LYS 245 CG ) 84.500 ( PROT LYS 245 CD ) 84.500 ( PROT LYS 245 CE ) 84.500 ( PROT LYS 245 NZ ) 84.500 ( PROT LYS 245 HZ1 ) 84.500 ( PROT LYS 245 HZ2 ) 84.500 ( PROT LYS 245 HZ3 ) 84.500 ( PROT LYS 245 C ) 105.63 ( PROT LYS 245 O ) 105.63 ( PROT GLN 246 N ) 105.63 ( PROT GLN 246 H ) 84.500 ( PROT GLN 246 CA ) 105.63 ( PROT GLN 246 CB ) 84.500 ( PROT GLN 246 CG ) 84.500 ( PROT GLN 246 CD ) 84.500 ( PROT GLN 246 OE1 ) 84.500 ( PROT GLN 246 NE2 ) 84.500 ( PROT GLN 246 HE21 ) 84.500 ( PROT GLN 246 HE22 ) 84.500 ( PROT GLN 246 C ) 105.63 ( PROT GLN 246 O ) 105.63 ( PROT ASP 247 N ) 105.63 ( PROT ASP 247 H ) 84.500 ( PROT ASP 247 CA ) 105.63 ( PROT ASP 247 CB ) 84.500 ( PROT ASP 247 CG ) 84.500 ( PROT ASP 247 OD1 ) 84.500 ( PROT ASP 247 OD2 ) 84.500 ( PROT ASP 247 C ) 105.63 ( PROT ASP 247 O ) 105.63 ( PROT GLU 248 N ) 105.63 ( PROT GLU 248 H ) 84.500 ( PROT GLU 248 CA ) 105.63 ( PROT GLU 248 CB ) 84.500 ( PROT GLU 248 CG ) 84.500 ( PROT GLU 248 CD ) 84.500 ( PROT GLU 248 OE1 ) 84.500 ( PROT GLU 248 OE2 ) 84.500 ( PROT GLU 248 C ) 105.63 ( PROT GLU 248 O ) 105.63 ( PROT GLU 249 N ) 105.63 ( PROT GLU 249 H ) 84.500 ( PROT GLU 249 CA ) 105.63 ( PROT GLU 249 CB ) 84.500 ( PROT GLU 249 CG ) 84.500 ( PROT GLU 249 CD ) 84.500 ( PROT GLU 249 OE1 ) 84.500 ( PROT GLU 249 OE2 ) 84.500 ( PROT GLU 249 C ) 105.63 ( PROT GLU 249 OT1 ) 84.500 ( PROT GLU 249 OT2 ) 84.500 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36009 35.19885 108.53911 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00012 0.00017 0.00015 ROTATION MATRIX 1.000000 -0.000015 0.000000 0.000015 1.000000 -0.000016 -0.000000 0.000016 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 52.5048 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.146872 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.1469" Parameter: A <- "0.1469" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41993 35.27382 108.71619 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00112 0.00083 -0.00225 ROTATION MATRIX 1.000000 -0.000134 -0.000006 0.000134 1.000000 -0.000079 0.000006 0.000079 1.000000 AXIS OF ROTATION IS -0.509611 0.036440 -0.859633 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 5.8488 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.153262 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.1469" RDCMND substituted energy or value "?RMS" to " 0.1533" Parameter: A <- "0.1469 0.1533" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *1200 0.1469 0.1533 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 8266.39" Parameter: H <- "8266.39" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 5968.76504 8266.39305 26.77536 ENER INTERN> 7457.49859 1128.63827 0.00000 287.58794 60.17722 ENER EXTERN> -2063.59783 -901.53914 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " 5968.77" Parameter: B <- "5968.77" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to " -901.54" Parameter: C <- "-901.54" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2063.60" Parameter: C <- "-2965.14" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-2965.14" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 7457.50" Parameter: D <- "7457.50" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 1128.64" Parameter: D <- " 8586.14" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 287.59" Parameter: D <- " 8873.73" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 60.18" Parameter: D <- " 8933.91" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 8933.91" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 1200 ENER= 5968.77 GRMS= 26.78 ELEC= -901.54 VDW= -2063.60 RDTITL> *EXTERNAL= -2965.14 INTERNAL= 8933.91 USER= 0.00 HARM= 8266.39 RDTITL> *BOND= 7457.50 ANGL= 1128.64 DIHE= 287.59 IMPR= 60.18 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "1200" VOPEN> Attempting to open::../pdb/mini_helix_allh_1200.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_1200.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 1200 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 1200 ENER= 5968.77 GRMS= 26.78 ELEC= -901.54 VDW= -2063.60 RDTITL> *EXTERNAL= -2965.14 INTERNAL= 8933.91 USER= 0.00 HARM= 8266.39 RDTITL> *BOND= 7457.50 ANGL= 1128.64 DIHE= 287.59 IMPR= 60.18 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "1200" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_1200.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_1200.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 1200 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 1200 ENER= 5968.77 GRMS= 26.78 ELEC= -901.54 VDW= -2063.60 RDTITL> *EXTERNAL= -2965.14 INTERNAL= 8933.91 USER= 0.00 HARM= 8266.39 RDTITL> *BOND= 7457.50 ANGL= 1128.64 DIHE= 287.59 IMPR= 60.18 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 1200 0.1469 0.1533 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "1200" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505898 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505898 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 11344.78880 -5376.02376 9.37882 0.02000 MINI INTERN> 7457.49859 1128.63827 0.00000 287.58794 60.17722 MINI EXTERN> -2063.59783 -901.53914 0.00000 0.00000 0.00000 MINI CONSTR> 5376.02376 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 10980.39145 364.39734 6.65429 0.00360 MINI INTERN> 5541.28937 1173.72119 0.00000 287.99009 57.21032 MINI EXTERN> -2060.18969 -923.35388 0.00000 0.00000 0.00000 MINI CONSTR> 6903.72406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505904 ATOM PAIRS WERE FOUND FOR ATOM LIST 37087 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 10936.75812 43.63333 3.79080 0.00156 MINI INTERN> 5530.71693 1117.66516 0.00000 287.67886 58.00395 MINI EXTERN> -2069.03016 -926.71446 0.00000 0.00000 0.00000 MINI CONSTR> 6938.43784 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 10920.68433 16.07380 0.30335 0.00028 MINI INTERN> 5384.44847 1122.62490 0.00000 286.87126 56.48995 MINI EXTERN> -2068.46563 -928.70621 0.00000 0.00000 0.00000 MINI CONSTR> 7067.42159 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505897 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 10919.83013 0.85420 0.10363 0.00012 MINI INTERN> 5354.32447 1118.76466 0.00000 286.53896 56.19852 MINI EXTERN> -2069.32491 -929.73923 0.00000 0.00000 0.00000 MINI CONSTR> 7103.06766 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 10919.69407 0.13606 0.04953 0.00005 MINI INTERN> 5344.87593 1117.08934 0.00000 286.45410 56.14203 MINI EXTERN> -2069.75186 -930.13640 0.00000 0.00000 0.00000 MINI CONSTR> 7115.02093 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505894 ATOM PAIRS WERE FOUND FOR ATOM LIST 37086 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 10919.67564 0.01843 0.02636 0.00002 MINI INTERN> 5341.46336 1116.65702 0.00000 286.39143 56.10190 MINI EXTERN> -2069.88938 -930.31151 0.00000 0.00000 0.00000 MINI CONSTR> 7119.26283 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 10919.67299 0.00266 0.00915 0.00001 MINI INTERN> 5340.89136 1116.44831 0.00000 286.38632 56.09904 MINI EXTERN> -2069.94175 -930.35651 0.00000 0.00000 0.00000 MINI CONSTR> 7120.14621 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 35 10919.67299 0.00266 0.00915 0.00001 STPD INTERN> 5340.89136 1116.44831 0.00000 286.38632 56.09904 STPD EXTERN> -2069.94175 -930.35651 0.00000 0.00000 0.00000 STPD CONSTR> 7120.14621 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505894 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505895 ATOM PAIRS WERE FOUND FOR ATOM LIST 37086 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 10919.67299 0.00266 0.00915 0.00000 MINI INTERN> 5340.89136 1116.44831 0.00000 286.38632 56.09904 MINI EXTERN> -2069.94175 -930.35651 0.00000 0.00000 0.00000 MINI CONSTR> 7120.14621 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 1 10919.67284 0.00015 0.00556 0.02000 CONJ INTERN> 5340.81908 1116.45452 0.00000 286.38277 56.09634 CONJ EXTERN> -2069.94467 -930.36251 0.00000 0.00000 0.00000 CONJ CONSTR> 7120.22730 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "1800" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 54.925 ( PROT GLY 1 HT2 ) 54.925 ( PROT GLY 1 N ) 68.656 ( PROT GLY 1 HT3 ) 54.925 ( PROT GLY 1 CA ) 68.656 ( PROT GLY 1 C ) 68.656 ( PROT GLY 1 O ) 68.656 ( PROT SER 2 N ) 68.656 ( PROT SER 2 H ) 54.925 ( PROT SER 2 CA ) 68.656 ( PROT SER 2 CB ) 54.925 ( PROT SER 2 OG ) 54.925 ( PROT SER 2 HG ) 54.925 ( PROT SER 2 C ) 68.656 ( PROT SER 2 O ) 68.656 ( PROT GLU 3 N ) 68.656 ( PROT GLU 3 H ) 54.925 ( PROT GLU 3 CA ) 68.656 ( PROT GLU 3 CB ) 54.925 ( PROT GLU 3 CG ) 54.925 ( PROT GLU 3 CD ) 54.925 ( PROT GLU 3 OE1 ) 54.925 ( PROT GLU 3 OE2 ) 54.925 ( PROT GLU 3 C ) 68.656 ( PROT GLU 3 O ) 68.656 ( PROT PRO 4 N ) 68.656 ( PROT PRO 4 CD ) 54.925 ( PROT PRO 4 CA ) 68.656 ( PROT PRO 4 CB ) 54.925 ( PROT PRO 4 CG ) 54.925 ( PROT PRO 4 C ) 68.656 ( PROT PRO 4 O ) 68.656 ( PROT ALA 5 N ) 68.656 ( PROT ALA 5 H ) 54.925 ( PROT ALA 5 CA ) 68.656 ( PROT ALA 5 CB ) 54.925 ( PROT ALA 5 C ) 68.656 ( PROT ALA 5 O ) 68.656 ( PROT VAL 6 N ) 68.656 ( PROT VAL 6 H ) 54.925 ( PROT VAL 6 CA ) 68.656 ( PROT VAL 6 CB ) 54.925 ( PROT VAL 6 CG1 ) 54.925 ( PROT VAL 6 CG2 ) 54.925 ( PROT VAL 6 C ) 68.656 ( PROT VAL 6 O ) 68.656 ( PROT TYR 7 N ) 68.656 ( PROT TYR 7 H ) 54.925 ( PROT TYR 7 CA ) 68.656 ( PROT TYR 7 CB ) 54.925 ( PROT TYR 7 CG ) 54.925 ( PROT TYR 7 CD1 ) 54.925 ( PROT TYR 7 CE1 ) 54.925 ( PROT TYR 7 CD2 ) 54.925 ( PROT TYR 7 CE2 ) 54.925 ( PROT TYR 7 CZ ) 54.925 ( PROT TYR 7 OH ) 54.925 ( PROT TYR 7 HH ) 54.925 ( PROT TYR 7 C ) 68.656 ( PROT TYR 7 O ) 68.656 ( PROT PHE 8 N ) 68.656 ( PROT PHE 8 H ) 54.925 ( PROT PHE 8 CA ) 68.656 ( PROT PHE 8 CB ) 54.925 ( PROT PHE 8 CG ) 54.925 ( PROT PHE 8 CD1 ) 54.925 ( PROT PHE 8 CD2 ) 54.925 ( PROT PHE 8 CE1 ) 54.925 ( PROT PHE 8 CE2 ) 54.925 ( PROT PHE 8 CZ ) 54.925 ( PROT PHE 8 C ) 68.656 ( PROT PHE 8 O ) 68.656 ( PROT LYS 9 N ) 68.656 ( PROT LYS 9 H ) 54.925 ( PROT LYS 9 CA ) 68.656 ( PROT LYS 9 CB ) 54.925 ( PROT LYS 9 CG ) 54.925 ( PROT LYS 9 CD ) 54.925 ( PROT LYS 9 CE ) 54.925 ( PROT LYS 9 NZ ) 54.925 ( PROT LYS 9 HZ1 ) 54.925 ( PROT LYS 9 HZ2 ) 54.925 ( PROT LYS 9 HZ3 ) 54.925 ( PROT LYS 9 C ) 68.656 ( PROT LYS 9 O ) 68.656 ( PROT GLU 10 N ) 68.656 ( PROT GLU 10 H ) 54.925 ( PROT GLU 10 CA ) 68.656 ( PROT GLU 10 CB ) 54.925 ( PROT GLU 10 CG ) 54.925 ( PROT GLU 10 CD ) 54.925 ( PROT GLU 10 OE1 ) 54.925 ( PROT GLU 10 OE2 ) 54.925 ( PROT GLU 10 C ) 68.656 ( PROT GLU 10 O ) 68.656 ( PROT GLN 11 N ) 68.656 ( PROT GLN 11 H ) 54.925 ( PROT GLN 11 CA ) 68.656 ( PROT GLN 11 CB ) 54.925 ( PROT GLN 11 CG ) 54.925 ( PROT GLN 11 CD ) 54.925 ( PROT GLN 11 OE1 ) 54.925 ( PROT GLN 11 NE2 ) 54.925 ( PROT GLN 11 HE21 ) 54.925 ( PROT GLN 11 HE22 ) 54.925 ( PROT GLN 11 C ) 68.656 ( PROT GLN 11 O ) 68.656 ( PROT PHE 12 N ) 68.656 ( PROT PHE 12 H ) 54.925 ( PROT PHE 12 CA ) 68.656 ( PROT PHE 12 CB ) 54.925 ( PROT PHE 12 CG ) 54.925 ( PROT PHE 12 CD1 ) 54.925 ( PROT PHE 12 CD2 ) 54.925 ( PROT PHE 12 CE1 ) 54.925 ( PROT PHE 12 CE2 ) 54.925 ( PROT PHE 12 CZ ) 54.925 ( PROT PHE 12 C ) 68.656 ( PROT PHE 12 O ) 68.656 ( PROT LEU 13 N ) 68.656 ( PROT LEU 13 H ) 54.925 ( PROT LEU 13 CA ) 68.656 ( PROT LEU 13 CB ) 54.925 ( PROT LEU 13 CG ) 54.925 ( PROT LEU 13 CD1 ) 54.925 ( PROT LEU 13 CD2 ) 54.925 ( PROT LEU 13 C ) 68.656 ( PROT LEU 13 O ) 68.656 ( PROT ASP 14 N ) 68.656 ( PROT ASP 14 H ) 54.925 ( PROT ASP 14 CA ) 68.656 ( PROT ASP 14 CB ) 54.925 ( PROT ASP 14 CG ) 54.925 ( PROT ASP 14 OD1 ) 54.925 ( PROT ASP 14 OD2 ) 54.925 ( PROT ASP 14 C ) 68.656 ( PROT ASP 14 O ) 68.656 ( PROT GLY 15 N ) 68.656 ( PROT GLY 15 H ) 54.925 ( PROT GLY 15 CA ) 68.656 ( PROT GLY 15 C ) 68.656 ( PROT GLY 15 O ) 68.656 ( PROT ASP 16 N ) 68.656 ( PROT ASP 16 H ) 54.925 ( PROT ASP 16 CA ) 68.656 ( PROT ASP 16 CB ) 54.925 ( PROT ASP 16 CG ) 54.925 ( PROT ASP 16 OD1 ) 54.925 ( PROT ASP 16 OD2 ) 54.925 ( PROT ASP 16 C ) 68.656 ( PROT ASP 16 O ) 68.656 ( PROT GLY 17 N ) 68.656 ( PROT GLY 17 H ) 54.925 ( PROT GLY 17 CA ) 68.656 ( PROT GLY 17 C ) 68.656 ( PROT GLY 17 O ) 68.656 ( PROT TRP 18 N ) 68.656 ( PROT TRP 18 H ) 54.925 ( PROT TRP 18 CA ) 68.656 ( PROT TRP 18 CB ) 54.925 ( PROT TRP 18 CG ) 54.925 ( PROT TRP 18 CD2 ) 54.925 ( PROT TRP 18 CE2 ) 54.925 ( PROT TRP 18 CE3 ) 54.925 ( PROT TRP 18 CD1 ) 54.925 ( PROT TRP 18 NE1 ) 54.925 ( PROT TRP 18 HE1 ) 54.925 ( PROT TRP 18 CZ2 ) 54.925 ( PROT TRP 18 CZ3 ) 54.925 ( PROT TRP 18 CH2 ) 54.925 ( PROT TRP 18 C ) 68.656 ( PROT TRP 18 O ) 68.656 ( PROT THR 19 N ) 68.656 ( PROT THR 19 H ) 54.925 ( PROT THR 19 CA ) 68.656 ( PROT THR 19 CB ) 54.925 ( PROT THR 19 OG1 ) 54.925 ( PROT THR 19 HG1 ) 54.925 ( PROT THR 19 CG2 ) 54.925 ( PROT THR 19 C ) 68.656 ( PROT THR 19 O ) 68.656 ( PROT SER 20 N ) 68.656 ( PROT SER 20 H ) 54.925 ( PROT SER 20 CA ) 68.656 ( PROT SER 20 CB ) 54.925 ( PROT SER 20 OG ) 54.925 ( PROT SER 20 HG ) 54.925 ( PROT SER 20 C ) 68.656 ( PROT SER 20 O ) 68.656 ( PROT ARG 21 N ) 68.656 ( PROT ARG 21 H ) 54.925 ( PROT ARG 21 CA ) 68.656 ( PROT ARG 21 CB ) 54.925 ( PROT ARG 21 CG ) 54.925 ( PROT ARG 21 CD ) 54.925 ( PROT ARG 21 NE ) 54.925 ( PROT ARG 21 HE ) 54.925 ( PROT ARG 21 CZ ) 54.925 ( PROT ARG 21 NH1 ) 54.925 ( PROT ARG 21 HH11 ) 54.925 ( PROT ARG 21 HH12 ) 54.925 ( PROT ARG 21 NH2 ) 54.925 ( PROT ARG 21 HH21 ) 54.925 ( PROT ARG 21 HH22 ) 54.925 ( PROT ARG 21 C ) 68.656 ( PROT ARG 21 O ) 68.656 ( PROT TRP 22 N ) 68.656 ( PROT TRP 22 H ) 54.925 ( PROT TRP 22 CA ) 68.656 ( PROT TRP 22 CB ) 54.925 ( PROT TRP 22 CG ) 54.925 ( PROT TRP 22 CD2 ) 54.925 ( PROT TRP 22 CE2 ) 54.925 ( PROT TRP 22 CE3 ) 54.925 ( PROT TRP 22 CD1 ) 54.925 ( PROT TRP 22 NE1 ) 54.925 ( PROT TRP 22 HE1 ) 54.925 ( PROT TRP 22 CZ2 ) 54.925 ( PROT TRP 22 CZ3 ) 54.925 ( PROT TRP 22 CH2 ) 54.925 ( PROT TRP 22 C ) 68.656 ( PROT TRP 22 O ) 68.656 ( PROT ILE 23 N ) 68.656 ( PROT ILE 23 H ) 54.925 ( PROT ILE 23 CA ) 68.656 ( PROT ILE 23 CB ) 54.925 ( PROT ILE 23 CG2 ) 54.925 ( PROT ILE 23 CG1 ) 54.925 ( PROT ILE 23 CD ) 54.925 ( PROT ILE 23 C ) 68.656 ( PROT ILE 23 O ) 68.656 ( PROT GLU 24 N ) 68.656 ( PROT GLU 24 H ) 54.925 ( PROT GLU 24 CA ) 68.656 ( PROT GLU 24 CB ) 54.925 ( PROT GLU 24 CG ) 54.925 ( PROT GLU 24 CD ) 54.925 ( PROT GLU 24 OE1 ) 54.925 ( PROT GLU 24 OE2 ) 54.925 ( PROT GLU 24 C ) 68.656 ( PROT GLU 24 O ) 68.656 ( PROT SER 25 N ) 68.656 ( PROT SER 25 H ) 54.925 ( PROT SER 25 CA ) 68.656 ( PROT SER 25 CB ) 54.925 ( PROT SER 25 OG ) 54.925 ( PROT SER 25 HG ) 54.925 ( PROT SER 25 C ) 68.656 ( PROT SER 25 O ) 68.656 ( PROT LYS 26 N ) 68.656 ( PROT LYS 26 H ) 54.925 ( PROT LYS 26 CA ) 68.656 ( PROT LYS 26 CB ) 54.925 ( PROT LYS 26 CG ) 54.925 ( PROT LYS 26 CD ) 54.925 ( PROT LYS 26 CE ) 54.925 ( PROT LYS 26 NZ ) 54.925 ( PROT LYS 26 HZ1 ) 54.925 ( PROT LYS 26 HZ2 ) 54.925 ( PROT LYS 26 HZ3 ) 54.925 ( PROT LYS 26 C ) 68.656 ( PROT LYS 26 O ) 68.656 ( PROT HIS 27 N ) 68.656 ( PROT HIS 27 H ) 54.925 ( PROT HIS 27 CA ) 68.656 ( PROT HIS 27 CB ) 54.925 ( PROT HIS 27 CG ) 54.925 ( PROT HIS 27 ND1 ) 54.925 ( PROT HIS 27 HD1 ) 54.925 ( PROT HIS 27 CD2 ) 54.925 ( PROT HIS 27 NE2 ) 54.925 ( PROT HIS 27 CE1 ) 54.925 ( PROT HIS 27 C ) 68.656 ( PROT HIS 27 O ) 68.656 ( PROT LYS 28 N ) 68.656 ( PROT LYS 28 H ) 54.925 ( PROT LYS 28 CA ) 68.656 ( PROT LYS 28 CB ) 54.925 ( PROT LYS 28 CG ) 54.925 ( PROT LYS 28 CD ) 54.925 ( PROT LYS 28 CE ) 54.925 ( PROT LYS 28 NZ ) 54.925 ( PROT LYS 28 HZ1 ) 54.925 ( PROT LYS 28 HZ2 ) 54.925 ( PROT LYS 28 HZ3 ) 54.925 ( PROT LYS 28 C ) 68.656 ( PROT LYS 28 O ) 68.656 ( PROT SER 29 N ) 68.656 ( PROT SER 29 H ) 54.925 ( PROT SER 29 CA ) 68.656 ( PROT SER 29 CB ) 54.925 ( PROT SER 29 OG ) 54.925 ( PROT SER 29 HG ) 54.925 ( PROT SER 29 C ) 68.656 ( PROT SER 29 O ) 68.656 ( PROT ASP 30 N ) 68.656 ( PROT ASP 30 H ) 54.925 ( PROT ASP 30 CA ) 68.656 ( PROT ASP 30 CB ) 54.925 ( PROT ASP 30 CG ) 54.925 ( PROT ASP 30 OD1 ) 54.925 ( PROT ASP 30 OD2 ) 54.925 ( PROT ASP 30 C ) 68.656 ( PROT ASP 30 O ) 68.656 ( PROT PHE 31 N ) 68.656 ( PROT PHE 31 H ) 54.925 ( PROT PHE 31 CA ) 68.656 ( PROT PHE 31 CB ) 54.925 ( PROT PHE 31 CG ) 54.925 ( PROT PHE 31 CD1 ) 54.925 ( PROT PHE 31 CD2 ) 54.925 ( PROT PHE 31 CE1 ) 54.925 ( PROT PHE 31 CE2 ) 54.925 ( PROT PHE 31 CZ ) 54.925 ( PROT PHE 31 C ) 68.656 ( PROT PHE 31 O ) 68.656 ( PROT GLY 32 N ) 68.656 ( PROT GLY 32 H ) 54.925 ( PROT GLY 32 CA ) 68.656 ( PROT GLY 32 C ) 68.656 ( PROT GLY 32 O ) 68.656 ( PROT LYS 33 N ) 68.656 ( PROT LYS 33 H ) 54.925 ( PROT LYS 33 CA ) 68.656 ( PROT LYS 33 CB ) 54.925 ( PROT LYS 33 CG ) 54.925 ( PROT LYS 33 CD ) 54.925 ( PROT LYS 33 CE ) 54.925 ( PROT LYS 33 NZ ) 54.925 ( PROT LYS 33 HZ1 ) 54.925 ( PROT LYS 33 HZ2 ) 54.925 ( PROT LYS 33 HZ3 ) 54.925 ( PROT LYS 33 C ) 68.656 ( PROT LYS 33 O ) 68.656 ( PROT PHE 34 N ) 68.656 ( PROT PHE 34 H ) 54.925 ( PROT PHE 34 CA ) 68.656 ( PROT PHE 34 CB ) 54.925 ( PROT PHE 34 CG ) 54.925 ( PROT PHE 34 CD1 ) 54.925 ( PROT PHE 34 CD2 ) 54.925 ( PROT PHE 34 CE1 ) 54.925 ( PROT PHE 34 CE2 ) 54.925 ( PROT PHE 34 CZ ) 54.925 ( PROT PHE 34 C ) 68.656 ( PROT PHE 34 O ) 68.656 ( PROT VAL 35 N ) 68.656 ( PROT VAL 35 H ) 54.925 ( PROT VAL 35 CA ) 68.656 ( PROT VAL 35 CB ) 54.925 ( PROT VAL 35 CG1 ) 54.925 ( PROT VAL 35 CG2 ) 54.925 ( PROT VAL 35 C ) 68.656 ( PROT VAL 35 O ) 68.656 ( PROT LEU 36 N ) 68.656 ( PROT LEU 36 H ) 54.925 ( PROT LEU 36 CA ) 68.656 ( PROT LEU 36 CB ) 54.925 ( PROT LEU 36 CG ) 54.925 ( PROT LEU 36 CD1 ) 54.925 ( PROT LEU 36 CD2 ) 54.925 ( PROT LEU 36 C ) 68.656 ( PROT LEU 36 O ) 68.656 ( PROT SER 37 N ) 68.656 ( PROT SER 37 H ) 54.925 ( PROT SER 37 CA ) 68.656 ( PROT SER 37 CB ) 54.925 ( PROT SER 37 OG ) 54.925 ( PROT SER 37 HG ) 54.925 ( PROT SER 37 C ) 68.656 ( PROT SER 37 O ) 68.656 ( PROT SER 38 N ) 68.656 ( PROT SER 38 H ) 54.925 ( PROT SER 38 CA ) 68.656 ( PROT SER 38 CB ) 54.925 ( PROT SER 38 OG ) 54.925 ( PROT SER 38 HG ) 54.925 ( PROT SER 38 C ) 68.656 ( PROT SER 38 O ) 68.656 ( PROT GLY 39 N ) 68.656 ( PROT GLY 39 H ) 54.925 ( PROT GLY 39 CA ) 68.656 ( PROT GLY 39 C ) 68.656 ( PROT GLY 39 O ) 68.656 ( PROT LYS 40 N ) 68.656 ( PROT LYS 40 H ) 54.925 ( PROT LYS 40 CA ) 68.656 ( PROT LYS 40 CB ) 54.925 ( PROT LYS 40 CG ) 54.925 ( PROT LYS 40 CD ) 54.925 ( PROT LYS 40 CE ) 54.925 ( PROT LYS 40 NZ ) 54.925 ( PROT LYS 40 HZ1 ) 54.925 ( PROT LYS 40 HZ2 ) 54.925 ( PROT LYS 40 HZ3 ) 54.925 ( PROT LYS 40 C ) 68.656 ( PROT LYS 40 O ) 68.656 ( PROT PHE 41 N ) 68.656 ( PROT PHE 41 H ) 54.925 ( PROT PHE 41 CA ) 68.656 ( PROT PHE 41 CB ) 54.925 ( PROT PHE 41 CG ) 54.925 ( PROT PHE 41 CD1 ) 54.925 ( PROT PHE 41 CD2 ) 54.925 ( PROT PHE 41 CE1 ) 54.925 ( PROT PHE 41 CE2 ) 54.925 ( PROT PHE 41 CZ ) 54.925 ( PROT PHE 41 C ) 68.656 ( PROT PHE 41 O ) 68.656 ( PROT TYR 42 N ) 68.656 ( PROT TYR 42 H ) 54.925 ( PROT TYR 42 CA ) 68.656 ( PROT TYR 42 CB ) 54.925 ( PROT TYR 42 CG ) 54.925 ( PROT TYR 42 CD1 ) 54.925 ( PROT TYR 42 CE1 ) 54.925 ( PROT TYR 42 CD2 ) 54.925 ( PROT TYR 42 CE2 ) 54.925 ( PROT TYR 42 CZ ) 54.925 ( PROT TYR 42 OH ) 54.925 ( PROT TYR 42 HH ) 54.925 ( PROT TYR 42 C ) 68.656 ( PROT TYR 42 O ) 68.656 ( PROT GLY 43 N ) 68.656 ( PROT GLY 43 H ) 54.925 ( PROT GLY 43 CA ) 68.656 ( PROT GLY 43 C ) 68.656 ( PROT GLY 43 O ) 68.656 ( PROT ASP 44 N ) 68.656 ( PROT ASP 44 H ) 54.925 ( PROT ASP 44 CA ) 68.656 ( PROT ASP 44 CB ) 54.925 ( PROT ASP 44 CG ) 54.925 ( PROT ASP 44 OD1 ) 54.925 ( PROT ASP 44 OD2 ) 54.925 ( PROT ASP 44 C ) 68.656 ( PROT ASP 44 O ) 68.656 ( PROT GLU 45 N ) 68.656 ( PROT GLU 45 H ) 54.925 ( PROT GLU 45 CA ) 68.656 ( PROT GLU 45 CB ) 54.925 ( PROT GLU 45 CG ) 54.925 ( PROT GLU 45 CD ) 54.925 ( PROT GLU 45 OE1 ) 54.925 ( PROT GLU 45 OE2 ) 54.925 ( PROT GLU 45 C ) 68.656 ( PROT GLU 45 O ) 68.656 ( PROT GLU 46 N ) 68.656 ( PROT GLU 46 H ) 54.925 ( PROT GLU 46 CA ) 68.656 ( PROT GLU 46 CB ) 54.925 ( PROT GLU 46 CG ) 54.925 ( PROT GLU 46 CD ) 54.925 ( PROT GLU 46 OE1 ) 54.925 ( PROT GLU 46 OE2 ) 54.925 ( PROT GLU 46 C ) 68.656 ( PROT GLU 46 O ) 68.656 ( PROT LYS 47 N ) 68.656 ( PROT LYS 47 H ) 54.925 ( PROT LYS 47 CA ) 68.656 ( PROT LYS 47 CB ) 54.925 ( PROT LYS 47 CG ) 54.925 ( PROT LYS 47 CD ) 54.925 ( PROT LYS 47 CE ) 54.925 ( PROT LYS 47 NZ ) 54.925 ( PROT LYS 47 HZ1 ) 54.925 ( PROT LYS 47 HZ2 ) 54.925 ( PROT LYS 47 HZ3 ) 54.925 ( PROT LYS 47 C ) 68.656 ( PROT LYS 47 O ) 68.656 ( PROT ASP 48 N ) 68.656 ( PROT ASP 48 H ) 54.925 ( PROT ASP 48 CA ) 68.656 ( PROT ASP 48 CB ) 54.925 ( PROT ASP 48 CG ) 54.925 ( PROT ASP 48 OD1 ) 54.925 ( PROT ASP 48 OD2 ) 54.925 ( PROT ASP 48 C ) 68.656 ( PROT ASP 48 O ) 68.656 ( PROT LYS 49 N ) 68.656 ( PROT LYS 49 H ) 54.925 ( PROT LYS 49 CA ) 68.656 ( PROT LYS 49 CB ) 54.925 ( PROT LYS 49 CG ) 54.925 ( PROT LYS 49 CD ) 54.925 ( PROT LYS 49 CE ) 54.925 ( PROT LYS 49 NZ ) 54.925 ( PROT LYS 49 HZ1 ) 54.925 ( PROT LYS 49 HZ2 ) 54.925 ( PROT LYS 49 HZ3 ) 54.925 ( PROT LYS 49 C ) 68.656 ( PROT LYS 49 O ) 68.656 ( PROT GLY 50 N ) 68.656 ( PROT GLY 50 H ) 54.925 ( PROT GLY 50 CA ) 68.656 ( PROT GLY 50 C ) 68.656 ( PROT GLY 50 O ) 68.656 ( PROT LEU 51 N ) 68.656 ( PROT LEU 51 H ) 54.925 ( PROT LEU 51 CA ) 68.656 ( PROT LEU 51 CB ) 54.925 ( PROT LEU 51 CG ) 54.925 ( PROT LEU 51 CD1 ) 54.925 ( PROT LEU 51 CD2 ) 54.925 ( PROT LEU 51 C ) 68.656 ( PROT LEU 51 O ) 68.656 ( PROT GLN 52 N ) 68.656 ( PROT GLN 52 H ) 54.925 ( PROT GLN 52 CA ) 68.656 ( PROT GLN 52 CB ) 54.925 ( PROT GLN 52 CG ) 54.925 ( PROT GLN 52 CD ) 54.925 ( PROT GLN 52 OE1 ) 54.925 ( PROT GLN 52 NE2 ) 54.925 ( PROT GLN 52 HE21 ) 54.925 ( PROT GLN 52 HE22 ) 54.925 ( PROT GLN 52 C ) 68.656 ( PROT GLN 52 O ) 68.656 ( PROT THR 53 N ) 68.656 ( PROT THR 53 H ) 54.925 ( PROT THR 53 CA ) 68.656 ( PROT THR 53 CB ) 54.925 ( PROT THR 53 OG1 ) 54.925 ( PROT THR 53 HG1 ) 54.925 ( PROT THR 53 CG2 ) 54.925 ( PROT THR 53 C ) 68.656 ( PROT THR 53 O ) 68.656 ( PROT SER 54 N ) 68.656 ( PROT SER 54 H ) 54.925 ( PROT SER 54 CA ) 68.656 ( PROT SER 54 CB ) 54.925 ( PROT SER 54 OG ) 54.925 ( PROT SER 54 HG ) 54.925 ( PROT SER 54 C ) 68.656 ( PROT SER 54 O ) 68.656 ( PROT GLN 55 N ) 68.656 ( PROT GLN 55 H ) 54.925 ( PROT GLN 55 CA ) 68.656 ( PROT GLN 55 CB ) 54.925 ( PROT GLN 55 CG ) 54.925 ( PROT GLN 55 CD ) 54.925 ( PROT GLN 55 OE1 ) 54.925 ( PROT GLN 55 NE2 ) 54.925 ( PROT GLN 55 HE21 ) 54.925 ( PROT GLN 55 HE22 ) 54.925 ( PROT GLN 55 C ) 68.656 ( PROT GLN 55 O ) 68.656 ( PROT ASP 56 N ) 68.656 ( PROT ASP 56 H ) 54.925 ( PROT ASP 56 CA ) 68.656 ( PROT ASP 56 CB ) 54.925 ( PROT ASP 56 CG ) 54.925 ( PROT ASP 56 OD1 ) 54.925 ( PROT ASP 56 OD2 ) 54.925 ( PROT ASP 56 C ) 68.656 ( PROT ASP 56 O ) 68.656 ( PROT ALA 57 N ) 68.656 ( PROT ALA 57 H ) 54.925 ( PROT ALA 57 CA ) 68.656 ( PROT ALA 57 CB ) 54.925 ( PROT ALA 57 C ) 68.656 ( PROT ALA 57 O ) 68.656 ( PROT ARG 58 N ) 68.656 ( PROT ARG 58 H ) 54.925 ( PROT ARG 58 CA ) 68.656 ( PROT ARG 58 CB ) 54.925 ( PROT ARG 58 CG ) 54.925 ( PROT ARG 58 CD ) 54.925 ( PROT ARG 58 NE ) 54.925 ( PROT ARG 58 HE ) 54.925 ( PROT ARG 58 CZ ) 54.925 ( PROT ARG 58 NH1 ) 54.925 ( PROT ARG 58 HH11 ) 54.925 ( PROT ARG 58 HH12 ) 54.925 ( PROT ARG 58 NH2 ) 54.925 ( PROT ARG 58 HH21 ) 54.925 ( PROT ARG 58 HH22 ) 54.925 ( PROT ARG 58 C ) 68.656 ( PROT ARG 58 O ) 68.656 ( PROT PHE 59 N ) 68.656 ( PROT PHE 59 H ) 54.925 ( PROT PHE 59 CA ) 68.656 ( PROT PHE 59 CB ) 54.925 ( PROT PHE 59 CG ) 54.925 ( PROT PHE 59 CD1 ) 54.925 ( PROT PHE 59 CD2 ) 54.925 ( PROT PHE 59 CE1 ) 54.925 ( PROT PHE 59 CE2 ) 54.925 ( PROT PHE 59 CZ ) 54.925 ( PROT PHE 59 C ) 68.656 ( PROT PHE 59 O ) 68.656 ( PROT TYR 60 N ) 68.656 ( PROT TYR 60 H ) 54.925 ( PROT TYR 60 CA ) 68.656 ( PROT TYR 60 CB ) 54.925 ( PROT TYR 60 CG ) 54.925 ( PROT TYR 60 CD1 ) 54.925 ( PROT TYR 60 CE1 ) 54.925 ( PROT TYR 60 CD2 ) 54.925 ( PROT TYR 60 CE2 ) 54.925 ( PROT TYR 60 CZ ) 54.925 ( PROT TYR 60 OH ) 54.925 ( PROT TYR 60 HH ) 54.925 ( PROT TYR 60 C ) 68.656 ( PROT TYR 60 O ) 68.656 ( PROT ALA 61 N ) 68.656 ( PROT ALA 61 H ) 54.925 ( PROT ALA 61 CA ) 68.656 ( PROT ALA 61 CB ) 54.925 ( PROT ALA 61 C ) 68.656 ( PROT ALA 61 O ) 68.656 ( PROT LEU 62 N ) 68.656 ( PROT LEU 62 H ) 54.925 ( PROT LEU 62 CA ) 68.656 ( PROT LEU 62 CB ) 54.925 ( PROT LEU 62 CG ) 54.925 ( PROT LEU 62 CD1 ) 54.925 ( PROT LEU 62 CD2 ) 54.925 ( PROT LEU 62 C ) 68.656 ( PROT LEU 62 O ) 68.656 ( PROT SER 63 N ) 68.656 ( PROT SER 63 H ) 54.925 ( PROT SER 63 CA ) 68.656 ( PROT SER 63 CB ) 54.925 ( PROT SER 63 OG ) 54.925 ( PROT SER 63 HG ) 54.925 ( PROT SER 63 C ) 68.656 ( PROT SER 63 O ) 68.656 ( PROT ALA 64 N ) 68.656 ( PROT ALA 64 H ) 54.925 ( PROT ALA 64 CA ) 68.656 ( PROT ALA 64 CB ) 54.925 ( PROT ALA 64 C ) 68.656 ( PROT ALA 64 O ) 68.656 ( PROT SER 65 N ) 68.656 ( PROT SER 65 H ) 54.925 ( PROT SER 65 CA ) 68.656 ( PROT SER 65 CB ) 54.925 ( PROT SER 65 OG ) 54.925 ( PROT SER 65 HG ) 54.925 ( PROT SER 65 C ) 68.656 ( PROT SER 65 O ) 68.656 ( PROT PHE 66 N ) 68.656 ( PROT PHE 66 H ) 54.925 ( PROT PHE 66 CA ) 68.656 ( PROT PHE 66 CB ) 54.925 ( PROT PHE 66 CG ) 54.925 ( PROT PHE 66 CD1 ) 54.925 ( PROT PHE 66 CD2 ) 54.925 ( PROT PHE 66 CE1 ) 54.925 ( PROT PHE 66 CE2 ) 54.925 ( PROT PHE 66 CZ ) 54.925 ( PROT PHE 66 C ) 68.656 ( PROT PHE 66 O ) 68.656 ( PROT GLU 67 N ) 68.656 ( PROT GLU 67 H ) 54.925 ( PROT GLU 67 CA ) 68.656 ( PROT GLU 67 CB ) 54.925 ( PROT GLU 67 CG ) 54.925 ( PROT GLU 67 CD ) 54.925 ( PROT GLU 67 OE1 ) 54.925 ( PROT GLU 67 OE2 ) 54.925 ( PROT GLU 67 C ) 68.656 ( PROT GLU 67 O ) 68.656 ( PROT PRO 68 N ) 68.656 ( PROT PRO 68 CD ) 54.925 ( PROT PRO 68 CA ) 68.656 ( PROT PRO 68 CB ) 54.925 ( PROT PRO 68 CG ) 54.925 ( PROT PRO 68 C ) 68.656 ( PROT PRO 68 O ) 68.656 ( PROT PHE 69 N ) 68.656 ( PROT PHE 69 H ) 54.925 ( PROT PHE 69 CA ) 68.656 ( PROT PHE 69 CB ) 54.925 ( PROT PHE 69 CG ) 54.925 ( PROT PHE 69 CD1 ) 54.925 ( PROT PHE 69 CD2 ) 54.925 ( PROT PHE 69 CE1 ) 54.925 ( PROT PHE 69 CE2 ) 54.925 ( PROT PHE 69 CZ ) 54.925 ( PROT PHE 69 C ) 68.656 ( PROT PHE 69 O ) 68.656 ( PROT SER 70 N ) 68.656 ( PROT SER 70 H ) 54.925 ( PROT SER 70 CA ) 68.656 ( PROT SER 70 CB ) 54.925 ( PROT SER 70 OG ) 54.925 ( PROT SER 70 HG ) 54.925 ( PROT SER 70 C ) 68.656 ( PROT SER 70 O ) 68.656 ( PROT ASN 71 N ) 68.656 ( PROT ASN 71 H ) 54.925 ( PROT ASN 71 CA ) 68.656 ( PROT ASN 71 CB ) 54.925 ( PROT ASN 71 CG ) 54.925 ( PROT ASN 71 OD1 ) 54.925 ( PROT ASN 71 ND2 ) 54.925 ( PROT ASN 71 HD21 ) 54.925 ( PROT ASN 71 HD22 ) 54.925 ( PROT ASN 71 C ) 68.656 ( PROT ASN 71 O ) 68.656 ( PROT LYS 72 N ) 68.656 ( PROT LYS 72 H ) 54.925 ( PROT LYS 72 CA ) 68.656 ( PROT LYS 72 CB ) 54.925 ( PROT LYS 72 CG ) 54.925 ( PROT LYS 72 CD ) 54.925 ( PROT LYS 72 CE ) 54.925 ( PROT LYS 72 NZ ) 54.925 ( PROT LYS 72 HZ1 ) 54.925 ( PROT LYS 72 HZ2 ) 54.925 ( PROT LYS 72 HZ3 ) 54.925 ( PROT LYS 72 C ) 68.656 ( PROT LYS 72 O ) 68.656 ( PROT GLY 73 N ) 68.656 ( PROT GLY 73 H ) 54.925 ( PROT GLY 73 CA ) 68.656 ( PROT GLY 73 C ) 68.656 ( PROT GLY 73 O ) 68.656 ( PROT GLN 74 N ) 68.656 ( PROT GLN 74 H ) 54.925 ( PROT GLN 74 CA ) 68.656 ( PROT GLN 74 CB ) 54.925 ( PROT GLN 74 CG ) 54.925 ( PROT GLN 74 CD ) 54.925 ( PROT GLN 74 OE1 ) 54.925 ( PROT GLN 74 NE2 ) 54.925 ( PROT GLN 74 HE21 ) 54.925 ( PROT GLN 74 HE22 ) 54.925 ( PROT GLN 74 C ) 68.656 ( PROT GLN 74 O ) 68.656 ( PROT THR 75 N ) 68.656 ( PROT THR 75 H ) 54.925 ( PROT THR 75 CA ) 68.656 ( PROT THR 75 CB ) 54.925 ( PROT THR 75 OG1 ) 54.925 ( PROT THR 75 HG1 ) 54.925 ( PROT THR 75 CG2 ) 54.925 ( PROT THR 75 C ) 68.656 ( PROT THR 75 O ) 68.656 ( PROT LEU 76 N ) 68.656 ( PROT LEU 76 H ) 54.925 ( PROT LEU 76 CA ) 68.656 ( PROT LEU 76 CB ) 54.925 ( PROT LEU 76 CG ) 54.925 ( PROT LEU 76 CD1 ) 54.925 ( PROT LEU 76 CD2 ) 54.925 ( PROT LEU 76 C ) 68.656 ( PROT LEU 76 O ) 68.656 ( PROT VAL 77 N ) 68.656 ( PROT VAL 77 H ) 54.925 ( PROT VAL 77 CA ) 68.656 ( PROT VAL 77 CB ) 54.925 ( PROT VAL 77 CG1 ) 54.925 ( PROT VAL 77 CG2 ) 54.925 ( PROT VAL 77 C ) 68.656 ( PROT VAL 77 O ) 68.656 ( PROT VAL 78 N ) 68.656 ( PROT VAL 78 H ) 54.925 ( PROT VAL 78 CA ) 68.656 ( PROT VAL 78 CB ) 54.925 ( PROT VAL 78 CG1 ) 54.925 ( PROT VAL 78 CG2 ) 54.925 ( PROT VAL 78 C ) 68.656 ( PROT VAL 78 O ) 68.656 ( PROT GLN 79 N ) 68.656 ( PROT GLN 79 H ) 54.925 ( PROT GLN 79 CA ) 68.656 ( PROT GLN 79 CB ) 54.925 ( PROT GLN 79 CG ) 54.925 ( PROT GLN 79 CD ) 54.925 ( PROT GLN 79 OE1 ) 54.925 ( PROT GLN 79 NE2 ) 54.925 ( PROT GLN 79 HE21 ) 54.925 ( PROT GLN 79 HE22 ) 54.925 ( PROT GLN 79 C ) 68.656 ( PROT GLN 79 O ) 68.656 ( PROT PHE 80 N ) 68.656 ( PROT PHE 80 H ) 54.925 ( PROT PHE 80 CA ) 68.656 ( PROT PHE 80 CB ) 54.925 ( PROT PHE 80 CG ) 54.925 ( PROT PHE 80 CD1 ) 54.925 ( PROT PHE 80 CD2 ) 54.925 ( PROT PHE 80 CE1 ) 54.925 ( PROT PHE 80 CE2 ) 54.925 ( PROT PHE 80 CZ ) 54.925 ( PROT PHE 80 C ) 68.656 ( PROT PHE 80 O ) 68.656 ( PROT THR 81 N ) 68.656 ( PROT THR 81 H ) 54.925 ( PROT THR 81 CA ) 68.656 ( PROT THR 81 CB ) 54.925 ( PROT THR 81 OG1 ) 54.925 ( PROT THR 81 HG1 ) 54.925 ( PROT THR 81 CG2 ) 54.925 ( PROT THR 81 C ) 68.656 ( PROT THR 81 O ) 68.656 ( PROT VAL 82 N ) 68.656 ( PROT VAL 82 H ) 54.925 ( PROT VAL 82 CA ) 68.656 ( PROT VAL 82 CB ) 54.925 ( PROT VAL 82 CG1 ) 54.925 ( PROT VAL 82 CG2 ) 54.925 ( PROT VAL 82 C ) 68.656 ( PROT VAL 82 O ) 68.656 ( PROT LYS 83 N ) 68.656 ( PROT LYS 83 H ) 54.925 ( PROT LYS 83 CA ) 68.656 ( PROT LYS 83 CB ) 54.925 ( PROT LYS 83 CG ) 54.925 ( PROT LYS 83 CD ) 54.925 ( PROT LYS 83 CE ) 54.925 ( PROT LYS 83 NZ ) 54.925 ( PROT LYS 83 HZ1 ) 54.925 ( PROT LYS 83 HZ2 ) 54.925 ( PROT LYS 83 HZ3 ) 54.925 ( PROT LYS 83 C ) 68.656 ( PROT LYS 83 O ) 68.656 ( PROT HIS 84 N ) 68.656 ( PROT HIS 84 H ) 54.925 ( PROT HIS 84 CA ) 68.656 ( PROT HIS 84 CB ) 54.925 ( PROT HIS 84 CG ) 54.925 ( PROT HIS 84 ND1 ) 54.925 ( PROT HIS 84 HD1 ) 54.925 ( PROT HIS 84 CD2 ) 54.925 ( PROT HIS 84 NE2 ) 54.925 ( PROT HIS 84 CE1 ) 54.925 ( PROT HIS 84 C ) 68.656 ( PROT HIS 84 O ) 68.656 ( PROT GLU 85 N ) 68.656 ( PROT GLU 85 H ) 54.925 ( PROT GLU 85 CA ) 68.656 ( PROT GLU 85 CB ) 54.925 ( PROT GLU 85 CG ) 54.925 ( PROT GLU 85 CD ) 54.925 ( PROT GLU 85 OE1 ) 54.925 ( PROT GLU 85 OE2 ) 54.925 ( PROT GLU 85 C ) 68.656 ( PROT GLU 85 O ) 68.656 ( PROT GLN 86 N ) 68.656 ( PROT GLN 86 H ) 54.925 ( PROT GLN 86 CA ) 68.656 ( PROT GLN 86 CB ) 54.925 ( PROT GLN 86 CG ) 54.925 ( PROT GLN 86 CD ) 54.925 ( PROT GLN 86 OE1 ) 54.925 ( PROT GLN 86 NE2 ) 54.925 ( PROT GLN 86 HE21 ) 54.925 ( PROT GLN 86 HE22 ) 54.925 ( PROT GLN 86 C ) 68.656 ( PROT GLN 86 O ) 68.656 ( PROT ASN 87 N ) 68.656 ( PROT ASN 87 H ) 54.925 ( PROT ASN 87 CA ) 68.656 ( PROT ASN 87 CB ) 54.925 ( PROT ASN 87 CG ) 54.925 ( PROT ASN 87 OD1 ) 54.925 ( PROT ASN 87 ND2 ) 54.925 ( PROT ASN 87 HD21 ) 54.925 ( PROT ASN 87 HD22 ) 54.925 ( PROT ASN 87 C ) 68.656 ( PROT ASN 87 O ) 68.656 ( PROT ILE 88 N ) 68.656 ( PROT ILE 88 H ) 54.925 ( PROT ILE 88 CA ) 68.656 ( PROT ILE 88 CB ) 54.925 ( PROT ILE 88 CG2 ) 54.925 ( PROT ILE 88 CG1 ) 54.925 ( PROT ILE 88 CD ) 54.925 ( PROT ILE 88 C ) 68.656 ( PROT ILE 88 O ) 68.656 ( PROT ASP 89 N ) 68.656 ( PROT ASP 89 H ) 54.925 ( PROT ASP 89 CA ) 68.656 ( PROT ASP 89 CB ) 54.925 ( PROT ASP 89 CG ) 54.925 ( PROT ASP 89 OD1 ) 54.925 ( PROT ASP 89 OD2 ) 54.925 ( PROT ASP 89 C ) 68.656 ( PROT ASP 89 O ) 68.656 ( PROT CYS 90 N ) 68.656 ( PROT CYS 90 H ) 54.925 ( PROT CYS 90 CA ) 68.656 ( PROT CYS 90 CB ) 54.925 ( PROT CYS 90 SG ) 54.925 ( PROT CYS 90 C ) 68.656 ( PROT CYS 90 O ) 68.656 ( PROT GLY 91 N ) 68.656 ( PROT GLY 91 H ) 54.925 ( PROT GLY 91 CA ) 68.656 ( PROT GLY 91 C ) 68.656 ( PROT GLY 91 O ) 68.656 ( PROT GLY 92 N ) 68.656 ( PROT GLY 92 H ) 54.925 ( PROT GLY 92 CA ) 68.656 ( PROT GLY 92 C ) 68.656 ( PROT GLY 92 O ) 68.656 ( PROT GLY 93 N ) 68.656 ( PROT GLY 93 H ) 54.925 ( PROT GLY 93 CA ) 68.656 ( PROT GLY 93 C ) 68.656 ( PROT GLY 93 O ) 68.656 ( PROT TYR 94 N ) 68.656 ( PROT TYR 94 H ) 54.925 ( PROT TYR 94 CA ) 68.656 ( PROT TYR 94 CB ) 54.925 ( PROT TYR 94 CG ) 54.925 ( PROT TYR 94 CD1 ) 54.925 ( PROT TYR 94 CE1 ) 54.925 ( PROT TYR 94 CD2 ) 54.925 ( PROT TYR 94 CE2 ) 54.925 ( PROT TYR 94 CZ ) 54.925 ( PROT TYR 94 OH ) 54.925 ( PROT TYR 94 HH ) 54.925 ( PROT TYR 94 C ) 68.656 ( PROT TYR 94 O ) 68.656 ( PROT VAL 95 N ) 68.656 ( PROT VAL 95 H ) 54.925 ( PROT VAL 95 CA ) 68.656 ( PROT VAL 95 CB ) 54.925 ( PROT VAL 95 CG1 ) 54.925 ( PROT VAL 95 CG2 ) 54.925 ( PROT VAL 95 C ) 68.656 ( PROT VAL 95 O ) 68.656 ( PROT LYS 96 N ) 68.656 ( PROT LYS 96 H ) 54.925 ( PROT LYS 96 CA ) 68.656 ( PROT LYS 96 CB ) 54.925 ( PROT LYS 96 CG ) 54.925 ( PROT LYS 96 CD ) 54.925 ( PROT LYS 96 CE ) 54.925 ( PROT LYS 96 NZ ) 54.925 ( PROT LYS 96 HZ1 ) 54.925 ( PROT LYS 96 HZ2 ) 54.925 ( PROT LYS 96 HZ3 ) 54.925 ( PROT LYS 96 C ) 68.656 ( PROT LYS 96 O ) 68.656 ( PROT LEU 97 N ) 68.656 ( PROT LEU 97 H ) 54.925 ( PROT LEU 97 CA ) 68.656 ( PROT LEU 97 CB ) 54.925 ( PROT LEU 97 CG ) 54.925 ( PROT LEU 97 CD1 ) 54.925 ( PROT LEU 97 CD2 ) 54.925 ( PROT LEU 97 C ) 68.656 ( PROT LEU 97 O ) 68.656 ( PROT PHE 98 N ) 68.656 ( PROT PHE 98 H ) 54.925 ( PROT PHE 98 CA ) 68.656 ( PROT PHE 98 CB ) 54.925 ( PROT PHE 98 CG ) 54.925 ( PROT PHE 98 CD1 ) 54.925 ( PROT PHE 98 CD2 ) 54.925 ( PROT PHE 98 CE1 ) 54.925 ( PROT PHE 98 CE2 ) 54.925 ( PROT PHE 98 CZ ) 54.925 ( PROT PHE 98 C ) 68.656 ( PROT PHE 98 O ) 68.656 ( PROT PRO 99 N ) 68.656 ( PROT PRO 99 CD ) 54.925 ( PROT PRO 99 CA ) 68.656 ( PROT PRO 99 CB ) 54.925 ( PROT PRO 99 CG ) 54.925 ( PROT PRO 99 C ) 68.656 ( PROT PRO 99 O ) 68.656 ( PROT ASN 100 N ) 68.656 ( PROT ASN 100 H ) 54.925 ( PROT ASN 100 CA ) 68.656 ( PROT ASN 100 CB ) 54.925 ( PROT ASN 100 CG ) 54.925 ( PROT ASN 100 OD1 ) 54.925 ( PROT ASN 100 ND2 ) 54.925 ( PROT ASN 100 HD21 ) 54.925 ( PROT ASN 100 HD22 ) 54.925 ( PROT ASN 100 C ) 68.656 ( PROT ASN 100 O ) 68.656 ( PROT SER 101 N ) 68.656 ( PROT SER 101 H ) 54.925 ( PROT SER 101 CA ) 68.656 ( PROT SER 101 CB ) 54.925 ( PROT SER 101 OG ) 54.925 ( PROT SER 101 HG ) 54.925 ( PROT SER 101 C ) 68.656 ( PROT SER 101 O ) 68.656 ( PROT LEU 102 N ) 68.656 ( PROT LEU 102 H ) 54.925 ( PROT LEU 102 CA ) 68.656 ( PROT LEU 102 CB ) 54.925 ( PROT LEU 102 CG ) 54.925 ( PROT LEU 102 CD1 ) 54.925 ( PROT LEU 102 CD2 ) 54.925 ( PROT LEU 102 C ) 68.656 ( PROT LEU 102 O ) 68.656 ( PROT ASP 103 N ) 68.656 ( PROT ASP 103 H ) 54.925 ( PROT ASP 103 CA ) 68.656 ( PROT ASP 103 CB ) 54.925 ( PROT ASP 103 CG ) 54.925 ( PROT ASP 103 OD1 ) 54.925 ( PROT ASP 103 OD2 ) 54.925 ( PROT ASP 103 C ) 68.656 ( PROT ASP 103 O ) 68.656 ( PROT GLN 104 N ) 68.656 ( PROT GLN 104 H ) 54.925 ( PROT GLN 104 CA ) 68.656 ( PROT GLN 104 CB ) 54.925 ( PROT GLN 104 CG ) 54.925 ( PROT GLN 104 CD ) 54.925 ( PROT GLN 104 OE1 ) 54.925 ( PROT GLN 104 NE2 ) 54.925 ( PROT GLN 104 HE21 ) 54.925 ( PROT GLN 104 HE22 ) 54.925 ( PROT GLN 104 C ) 68.656 ( PROT GLN 104 O ) 68.656 ( PROT THR 105 N ) 68.656 ( PROT THR 105 H ) 54.925 ( PROT THR 105 CA ) 68.656 ( PROT THR 105 CB ) 54.925 ( PROT THR 105 OG1 ) 54.925 ( PROT THR 105 HG1 ) 54.925 ( PROT THR 105 CG2 ) 54.925 ( PROT THR 105 C ) 68.656 ( PROT THR 105 O ) 68.656 ( PROT ASP 106 N ) 68.656 ( PROT ASP 106 H ) 54.925 ( PROT ASP 106 CA ) 68.656 ( PROT ASP 106 CB ) 54.925 ( PROT ASP 106 CG ) 54.925 ( PROT ASP 106 OD1 ) 54.925 ( PROT ASP 106 OD2 ) 54.925 ( PROT ASP 106 C ) 68.656 ( PROT ASP 106 O ) 68.656 ( PROT MET 107 N ) 68.656 ( PROT MET 107 H ) 54.925 ( PROT MET 107 CA ) 68.656 ( PROT MET 107 CB ) 54.925 ( PROT MET 107 CG ) 54.925 ( PROT MET 107 SD ) 54.925 ( PROT MET 107 CE ) 54.925 ( PROT MET 107 C ) 68.656 ( PROT MET 107 O ) 68.656 ( PROT HIS 108 N ) 68.656 ( PROT HIS 108 H ) 54.925 ( PROT HIS 108 CA ) 68.656 ( PROT HIS 108 CB ) 54.925 ( PROT HIS 108 CG ) 54.925 ( PROT HIS 108 ND1 ) 54.925 ( PROT HIS 108 HD1 ) 54.925 ( PROT HIS 108 CD2 ) 54.925 ( PROT HIS 108 NE2 ) 54.925 ( PROT HIS 108 CE1 ) 54.925 ( PROT HIS 108 C ) 68.656 ( PROT HIS 108 O ) 68.656 ( PROT GLY 109 N ) 68.656 ( PROT GLY 109 H ) 54.925 ( PROT GLY 109 CA ) 68.656 ( PROT GLY 109 C ) 68.656 ( PROT GLY 109 O ) 68.656 ( PROT ASP 110 N ) 68.656 ( PROT ASP 110 H ) 54.925 ( PROT ASP 110 CA ) 68.656 ( PROT ASP 110 CB ) 54.925 ( PROT ASP 110 CG ) 54.925 ( PROT ASP 110 OD1 ) 54.925 ( PROT ASP 110 OD2 ) 54.925 ( PROT ASP 110 C ) 68.656 ( PROT ASP 110 O ) 68.656 ( PROT SER 111 N ) 68.656 ( PROT SER 111 H ) 54.925 ( PROT SER 111 CA ) 68.656 ( PROT SER 111 CB ) 54.925 ( PROT SER 111 OG ) 54.925 ( PROT SER 111 HG ) 54.925 ( PROT SER 111 C ) 68.656 ( PROT SER 111 O ) 68.656 ( PROT GLU 112 N ) 68.656 ( PROT GLU 112 H ) 54.925 ( PROT GLU 112 CA ) 68.656 ( PROT GLU 112 CB ) 54.925 ( PROT GLU 112 CG ) 54.925 ( PROT GLU 112 CD ) 54.925 ( PROT GLU 112 OE1 ) 54.925 ( PROT GLU 112 OE2 ) 54.925 ( PROT GLU 112 C ) 68.656 ( PROT GLU 112 O ) 68.656 ( PROT TYR 113 N ) 68.656 ( PROT TYR 113 H ) 54.925 ( PROT TYR 113 CA ) 68.656 ( PROT TYR 113 CB ) 54.925 ( PROT TYR 113 CG ) 54.925 ( PROT TYR 113 CD1 ) 54.925 ( PROT TYR 113 CE1 ) 54.925 ( PROT TYR 113 CD2 ) 54.925 ( PROT TYR 113 CE2 ) 54.925 ( PROT TYR 113 CZ ) 54.925 ( PROT TYR 113 OH ) 54.925 ( PROT TYR 113 HH ) 54.925 ( PROT TYR 113 C ) 68.656 ( PROT TYR 113 O ) 68.656 ( PROT ASN 114 N ) 68.656 ( PROT ASN 114 H ) 54.925 ( PROT ASN 114 CA ) 68.656 ( PROT ASN 114 CB ) 54.925 ( PROT ASN 114 CG ) 54.925 ( PROT ASN 114 OD1 ) 54.925 ( PROT ASN 114 ND2 ) 54.925 ( PROT ASN 114 HD21 ) 54.925 ( PROT ASN 114 HD22 ) 54.925 ( PROT ASN 114 C ) 68.656 ( PROT ASN 114 O ) 68.656 ( PROT ILE 115 N ) 68.656 ( PROT ILE 115 H ) 54.925 ( PROT ILE 115 CA ) 68.656 ( PROT ILE 115 CB ) 54.925 ( PROT ILE 115 CG2 ) 54.925 ( PROT ILE 115 CG1 ) 54.925 ( PROT ILE 115 CD ) 54.925 ( PROT ILE 115 C ) 68.656 ( PROT ILE 115 O ) 68.656 ( PROT MET 116 N ) 68.656 ( PROT MET 116 H ) 54.925 ( PROT MET 116 CA ) 68.656 ( PROT MET 116 CB ) 54.925 ( PROT MET 116 CG ) 54.925 ( PROT MET 116 SD ) 54.925 ( PROT MET 116 CE ) 54.925 ( PROT MET 116 C ) 68.656 ( PROT MET 116 O ) 68.656 ( PROT PHE 117 N ) 68.656 ( PROT PHE 117 H ) 54.925 ( PROT PHE 117 CA ) 68.656 ( PROT PHE 117 CB ) 54.925 ( PROT PHE 117 CG ) 54.925 ( PROT PHE 117 CD1 ) 54.925 ( PROT PHE 117 CD2 ) 54.925 ( PROT PHE 117 CE1 ) 54.925 ( PROT PHE 117 CE2 ) 54.925 ( PROT PHE 117 CZ ) 54.925 ( PROT PHE 117 C ) 68.656 ( PROT PHE 117 O ) 68.656 ( PROT GLY 118 N ) 68.656 ( PROT GLY 118 H ) 54.925 ( PROT GLY 118 CA ) 68.656 ( PROT GLY 118 C ) 68.656 ( PROT GLY 118 O ) 68.656 ( PROT PRO 119 N ) 68.656 ( PROT PRO 119 CD ) 54.925 ( PROT PRO 119 CA ) 68.656 ( PROT PRO 119 CB ) 54.925 ( PROT PRO 119 CG ) 54.925 ( PROT PRO 119 C ) 68.656 ( PROT PRO 119 O ) 68.656 ( PROT ASP 120 N ) 68.656 ( PROT ASP 120 H ) 54.925 ( PROT ASP 120 CA ) 68.656 ( PROT ASP 120 CB ) 54.925 ( PROT ASP 120 CG ) 54.925 ( PROT ASP 120 OD1 ) 54.925 ( PROT ASP 120 OD2 ) 54.925 ( PROT ASP 120 C ) 68.656 ( PROT ASP 120 O ) 68.656 ( PROT ILE 121 N ) 68.656 ( PROT ILE 121 H ) 54.925 ( PROT ILE 121 CA ) 68.656 ( PROT ILE 121 CB ) 54.925 ( PROT ILE 121 CG2 ) 54.925 ( PROT ILE 121 CG1 ) 54.925 ( PROT ILE 121 CD ) 54.925 ( PROT ILE 121 C ) 68.656 ( PROT ILE 121 O ) 68.656 ( PROT CYS 122 N ) 68.656 ( PROT CYS 122 H ) 54.925 ( PROT CYS 122 CA ) 68.656 ( PROT CYS 122 CB ) 54.925 ( PROT CYS 122 SG ) 54.925 ( PROT CYS 122 C ) 68.656 ( PROT CYS 122 O ) 68.656 ( PROT GLY 123 N ) 68.656 ( PROT GLY 123 H ) 54.925 ( PROT GLY 123 CA ) 68.656 ( PROT GLY 123 C ) 68.656 ( PROT GLY 123 O ) 68.656 ( PROT PRO 124 N ) 68.656 ( PROT PRO 124 CD ) 54.925 ( PROT PRO 124 CA ) 68.656 ( PROT PRO 124 CB ) 54.925 ( PROT PRO 124 CG ) 54.925 ( PROT PRO 124 C ) 68.656 ( PROT PRO 124 O ) 68.656 ( PROT GLY 125 N ) 68.656 ( PROT GLY 125 H ) 54.925 ( PROT GLY 125 CA ) 68.656 ( PROT GLY 125 C ) 68.656 ( PROT GLY 125 O ) 68.656 ( PROT THR 126 N ) 68.656 ( PROT THR 126 H ) 54.925 ( PROT THR 126 CA ) 68.656 ( PROT THR 126 CB ) 54.925 ( PROT THR 126 OG1 ) 54.925 ( PROT THR 126 HG1 ) 54.925 ( PROT THR 126 CG2 ) 54.925 ( PROT THR 126 C ) 68.656 ( PROT THR 126 O ) 68.656 ( PROT LYS 127 N ) 68.656 ( PROT LYS 127 H ) 54.925 ( PROT LYS 127 CA ) 68.656 ( PROT LYS 127 CB ) 54.925 ( PROT LYS 127 CG ) 54.925 ( PROT LYS 127 CD ) 54.925 ( PROT LYS 127 CE ) 54.925 ( PROT LYS 127 NZ ) 54.925 ( PROT LYS 127 HZ1 ) 54.925 ( PROT LYS 127 HZ2 ) 54.925 ( PROT LYS 127 HZ3 ) 54.925 ( PROT LYS 127 C ) 68.656 ( PROT LYS 127 O ) 68.656 ( PROT LYS 128 N ) 68.656 ( PROT LYS 128 H ) 54.925 ( PROT LYS 128 CA ) 68.656 ( PROT LYS 128 CB ) 54.925 ( PROT LYS 128 CG ) 54.925 ( PROT LYS 128 CD ) 54.925 ( PROT LYS 128 CE ) 54.925 ( PROT LYS 128 NZ ) 54.925 ( PROT LYS 128 HZ1 ) 54.925 ( PROT LYS 128 HZ2 ) 54.925 ( PROT LYS 128 HZ3 ) 54.925 ( PROT LYS 128 C ) 68.656 ( PROT LYS 128 O ) 68.656 ( PROT VAL 129 N ) 68.656 ( PROT VAL 129 H ) 54.925 ( PROT VAL 129 CA ) 68.656 ( PROT VAL 129 CB ) 54.925 ( PROT VAL 129 CG1 ) 54.925 ( PROT VAL 129 CG2 ) 54.925 ( PROT VAL 129 C ) 68.656 ( PROT VAL 129 O ) 68.656 ( PROT HIS 130 N ) 68.656 ( PROT HIS 130 H ) 54.925 ( PROT HIS 130 CA ) 68.656 ( PROT HIS 130 CB ) 54.925 ( PROT HIS 130 CG ) 54.925 ( PROT HIS 130 ND1 ) 54.925 ( PROT HIS 130 HD1 ) 54.925 ( PROT HIS 130 CD2 ) 54.925 ( PROT HIS 130 NE2 ) 54.925 ( PROT HIS 130 CE1 ) 54.925 ( PROT HIS 130 C ) 68.656 ( PROT HIS 130 O ) 68.656 ( PROT VAL 131 N ) 68.656 ( PROT VAL 131 H ) 54.925 ( PROT VAL 131 CA ) 68.656 ( PROT VAL 131 CB ) 54.925 ( PROT VAL 131 CG1 ) 54.925 ( PROT VAL 131 CG2 ) 54.925 ( PROT VAL 131 C ) 68.656 ( PROT VAL 131 O ) 68.656 ( PROT ILE 132 N ) 68.656 ( PROT ILE 132 H ) 54.925 ( PROT ILE 132 CA ) 68.656 ( PROT ILE 132 CB ) 54.925 ( PROT ILE 132 CG2 ) 54.925 ( PROT ILE 132 CG1 ) 54.925 ( PROT ILE 132 CD ) 54.925 ( PROT ILE 132 C ) 68.656 ( PROT ILE 132 O ) 68.656 ( PROT PHE 133 N ) 68.656 ( PROT PHE 133 H ) 54.925 ( PROT PHE 133 CA ) 68.656 ( PROT PHE 133 CB ) 54.925 ( PROT PHE 133 CG ) 54.925 ( PROT PHE 133 CD1 ) 54.925 ( PROT PHE 133 CD2 ) 54.925 ( PROT PHE 133 CE1 ) 54.925 ( PROT PHE 133 CE2 ) 54.925 ( PROT PHE 133 CZ ) 54.925 ( PROT PHE 133 C ) 68.656 ( PROT PHE 133 O ) 68.656 ( PROT ASN 134 N ) 68.656 ( PROT ASN 134 H ) 54.925 ( PROT ASN 134 CA ) 68.656 ( PROT ASN 134 CB ) 54.925 ( PROT ASN 134 CG ) 54.925 ( PROT ASN 134 OD1 ) 54.925 ( PROT ASN 134 ND2 ) 54.925 ( PROT ASN 134 HD21 ) 54.925 ( PROT ASN 134 HD22 ) 54.925 ( PROT ASN 134 C ) 68.656 ( PROT ASN 134 O ) 68.656 ( PROT TYR 135 N ) 68.656 ( PROT TYR 135 H ) 54.925 ( PROT TYR 135 CA ) 68.656 ( PROT TYR 135 CB ) 54.925 ( PROT TYR 135 CG ) 54.925 ( PROT TYR 135 CD1 ) 54.925 ( PROT TYR 135 CE1 ) 54.925 ( PROT TYR 135 CD2 ) 54.925 ( PROT TYR 135 CE2 ) 54.925 ( PROT TYR 135 CZ ) 54.925 ( PROT TYR 135 OH ) 54.925 ( PROT TYR 135 HH ) 54.925 ( PROT TYR 135 C ) 68.656 ( PROT TYR 135 O ) 68.656 ( PROT LYS 136 N ) 68.656 ( PROT LYS 136 H ) 54.925 ( PROT LYS 136 CA ) 68.656 ( PROT LYS 136 CB ) 54.925 ( PROT LYS 136 CG ) 54.925 ( PROT LYS 136 CD ) 54.925 ( PROT LYS 136 CE ) 54.925 ( PROT LYS 136 NZ ) 54.925 ( PROT LYS 136 HZ1 ) 54.925 ( PROT LYS 136 HZ2 ) 54.925 ( PROT LYS 136 HZ3 ) 54.925 ( PROT LYS 136 C ) 68.656 ( PROT LYS 136 O ) 68.656 ( PROT GLY 137 N ) 68.656 ( PROT GLY 137 H ) 54.925 ( PROT GLY 137 CA ) 68.656 ( PROT GLY 137 C ) 68.656 ( PROT GLY 137 O ) 68.656 ( PROT LYS 138 N ) 68.656 ( PROT LYS 138 H ) 54.925 ( PROT LYS 138 CA ) 68.656 ( PROT LYS 138 CB ) 54.925 ( PROT LYS 138 CG ) 54.925 ( PROT LYS 138 CD ) 54.925 ( PROT LYS 138 CE ) 54.925 ( PROT LYS 138 NZ ) 54.925 ( PROT LYS 138 HZ1 ) 54.925 ( PROT LYS 138 HZ2 ) 54.925 ( PROT LYS 138 HZ3 ) 54.925 ( PROT LYS 138 C ) 68.656 ( PROT LYS 138 O ) 68.656 ( PROT ASN 139 N ) 68.656 ( PROT ASN 139 H ) 54.925 ( PROT ASN 139 CA ) 68.656 ( PROT ASN 139 CB ) 54.925 ( PROT ASN 139 CG ) 54.925 ( PROT ASN 139 OD1 ) 54.925 ( PROT ASN 139 ND2 ) 54.925 ( PROT ASN 139 HD21 ) 54.925 ( PROT ASN 139 HD22 ) 54.925 ( PROT ASN 139 C ) 68.656 ( PROT ASN 139 O ) 68.656 ( PROT VAL 140 N ) 68.656 ( PROT VAL 140 H ) 54.925 ( PROT VAL 140 CA ) 68.656 ( PROT VAL 140 CB ) 54.925 ( PROT VAL 140 CG1 ) 54.925 ( PROT VAL 140 CG2 ) 54.925 ( PROT VAL 140 C ) 68.656 ( PROT VAL 140 O ) 68.656 ( PROT LEU 141 N ) 68.656 ( PROT LEU 141 H ) 54.925 ( PROT LEU 141 CA ) 68.656 ( PROT LEU 141 CB ) 54.925 ( PROT LEU 141 CG ) 54.925 ( PROT LEU 141 CD1 ) 54.925 ( PROT LEU 141 CD2 ) 54.925 ( PROT LEU 141 C ) 68.656 ( PROT LEU 141 O ) 68.656 ( PROT ILE 142 N ) 68.656 ( PROT ILE 142 H ) 54.925 ( PROT ILE 142 CA ) 68.656 ( PROT ILE 142 CB ) 54.925 ( PROT ILE 142 CG2 ) 54.925 ( PROT ILE 142 CG1 ) 54.925 ( PROT ILE 142 CD ) 54.925 ( PROT ILE 142 C ) 68.656 ( PROT ILE 142 O ) 68.656 ( PROT ASN 143 N ) 68.656 ( PROT ASN 143 H ) 54.925 ( PROT ASN 143 CA ) 68.656 ( PROT ASN 143 CB ) 54.925 ( PROT ASN 143 CG ) 54.925 ( PROT ASN 143 OD1 ) 54.925 ( PROT ASN 143 ND2 ) 54.925 ( PROT ASN 143 HD21 ) 54.925 ( PROT ASN 143 HD22 ) 54.925 ( PROT ASN 143 C ) 68.656 ( PROT ASN 143 O ) 68.656 ( PROT LYS 144 N ) 68.656 ( PROT LYS 144 H ) 54.925 ( PROT LYS 144 CA ) 68.656 ( PROT LYS 144 CB ) 54.925 ( PROT LYS 144 CG ) 54.925 ( PROT LYS 144 CD ) 54.925 ( PROT LYS 144 CE ) 54.925 ( PROT LYS 144 NZ ) 54.925 ( PROT LYS 144 HZ1 ) 54.925 ( PROT LYS 144 HZ2 ) 54.925 ( PROT LYS 144 HZ3 ) 54.925 ( PROT LYS 144 C ) 68.656 ( PROT LYS 144 O ) 68.656 ( PROT ASP 145 N ) 68.656 ( PROT ASP 145 H ) 54.925 ( PROT ASP 145 CA ) 68.656 ( PROT ASP 145 CB ) 54.925 ( PROT ASP 145 CG ) 54.925 ( PROT ASP 145 OD1 ) 54.925 ( PROT ASP 145 OD2 ) 54.925 ( PROT ASP 145 C ) 68.656 ( PROT ASP 145 O ) 68.656 ( PROT ILE 146 N ) 68.656 ( PROT ILE 146 H ) 54.925 ( PROT ILE 146 CA ) 68.656 ( PROT ILE 146 CB ) 54.925 ( PROT ILE 146 CG2 ) 54.925 ( PROT ILE 146 CG1 ) 54.925 ( PROT ILE 146 CD ) 54.925 ( PROT ILE 146 C ) 68.656 ( PROT ILE 146 O ) 68.656 ( PROT ARG 147 N ) 68.656 ( PROT ARG 147 H ) 54.925 ( PROT ARG 147 CA ) 68.656 ( PROT ARG 147 CB ) 54.925 ( PROT ARG 147 CG ) 54.925 ( PROT ARG 147 CD ) 54.925 ( PROT ARG 147 NE ) 54.925 ( PROT ARG 147 HE ) 54.925 ( PROT ARG 147 CZ ) 54.925 ( PROT ARG 147 NH1 ) 54.925 ( PROT ARG 147 HH11 ) 54.925 ( PROT ARG 147 HH12 ) 54.925 ( PROT ARG 147 NH2 ) 54.925 ( PROT ARG 147 HH21 ) 54.925 ( PROT ARG 147 HH22 ) 54.925 ( PROT ARG 147 C ) 68.656 ( PROT ARG 147 O ) 68.656 ( PROT CYS 148 N ) 68.656 ( PROT CYS 148 H ) 54.925 ( PROT CYS 148 CA ) 68.656 ( PROT CYS 148 CB ) 54.925 ( PROT CYS 148 SG ) 54.925 ( PROT CYS 148 C ) 68.656 ( PROT CYS 148 O ) 68.656 ( PROT LYS 149 N ) 68.656 ( PROT LYS 149 H ) 54.925 ( PROT LYS 149 CA ) 68.656 ( PROT LYS 149 CB ) 54.925 ( PROT LYS 149 CG ) 54.925 ( PROT LYS 149 CD ) 54.925 ( PROT LYS 149 CE ) 54.925 ( PROT LYS 149 NZ ) 54.925 ( PROT LYS 149 HZ1 ) 54.925 ( PROT LYS 149 HZ2 ) 54.925 ( PROT LYS 149 HZ3 ) 54.925 ( PROT LYS 149 C ) 68.656 ( PROT LYS 149 O ) 68.656 ( PROT ASP 150 N ) 68.656 ( PROT ASP 150 H ) 54.925 ( PROT ASP 150 CA ) 68.656 ( PROT ASP 150 CB ) 54.925 ( PROT ASP 150 CG ) 54.925 ( PROT ASP 150 OD1 ) 54.925 ( PROT ASP 150 OD2 ) 54.925 ( PROT ASP 150 C ) 68.656 ( PROT ASP 150 O ) 68.656 ( PROT ASP 151 N ) 68.656 ( PROT ASP 151 H ) 54.925 ( PROT ASP 151 CA ) 68.656 ( PROT ASP 151 CB ) 54.925 ( PROT ASP 151 CG ) 54.925 ( PROT ASP 151 OD1 ) 54.925 ( PROT ASP 151 OD2 ) 54.925 ( PROT ASP 151 C ) 68.656 ( PROT ASP 151 O ) 68.656 ( PROT GLU 152 N ) 68.656 ( PROT GLU 152 H ) 54.925 ( PROT GLU 152 CA ) 68.656 ( PROT GLU 152 CB ) 54.925 ( PROT GLU 152 CG ) 54.925 ( PROT GLU 152 CD ) 54.925 ( PROT GLU 152 OE1 ) 54.925 ( PROT GLU 152 OE2 ) 54.925 ( PROT GLU 152 C ) 68.656 ( PROT GLU 152 O ) 68.656 ( PROT PHE 153 N ) 68.656 ( PROT PHE 153 H ) 54.925 ( PROT PHE 153 CA ) 68.656 ( PROT PHE 153 CB ) 54.925 ( PROT PHE 153 CG ) 54.925 ( PROT PHE 153 CD1 ) 54.925 ( PROT PHE 153 CD2 ) 54.925 ( PROT PHE 153 CE1 ) 54.925 ( PROT PHE 153 CE2 ) 54.925 ( PROT PHE 153 CZ ) 54.925 ( PROT PHE 153 C ) 68.656 ( PROT PHE 153 O ) 68.656 ( PROT THR 154 N ) 68.656 ( PROT THR 154 H ) 54.925 ( PROT THR 154 CA ) 68.656 ( PROT THR 154 CB ) 54.925 ( PROT THR 154 OG1 ) 54.925 ( PROT THR 154 HG1 ) 54.925 ( PROT THR 154 CG2 ) 54.925 ( PROT THR 154 C ) 68.656 ( PROT THR 154 O ) 68.656 ( PROT HIS 155 N ) 68.656 ( PROT HIS 155 H ) 54.925 ( PROT HIS 155 CA ) 68.656 ( PROT HIS 155 CB ) 54.925 ( PROT HIS 155 CG ) 54.925 ( PROT HIS 155 ND1 ) 54.925 ( PROT HIS 155 HD1 ) 54.925 ( PROT HIS 155 CD2 ) 54.925 ( PROT HIS 155 NE2 ) 54.925 ( PROT HIS 155 CE1 ) 54.925 ( PROT HIS 155 C ) 68.656 ( PROT HIS 155 O ) 68.656 ( PROT LEU 156 N ) 68.656 ( PROT LEU 156 H ) 54.925 ( PROT LEU 156 CA ) 68.656 ( PROT LEU 156 CB ) 54.925 ( PROT LEU 156 CG ) 54.925 ( PROT LEU 156 CD1 ) 54.925 ( PROT LEU 156 CD2 ) 54.925 ( PROT LEU 156 C ) 68.656 ( PROT LEU 156 O ) 68.656 ( PROT TYR 157 N ) 68.656 ( PROT TYR 157 H ) 54.925 ( PROT TYR 157 CA ) 68.656 ( PROT TYR 157 CB ) 54.925 ( PROT TYR 157 CG ) 54.925 ( PROT TYR 157 CD1 ) 54.925 ( PROT TYR 157 CE1 ) 54.925 ( PROT TYR 157 CD2 ) 54.925 ( PROT TYR 157 CE2 ) 54.925 ( PROT TYR 157 CZ ) 54.925 ( PROT TYR 157 OH ) 54.925 ( PROT TYR 157 HH ) 54.925 ( PROT TYR 157 C ) 68.656 ( PROT TYR 157 O ) 68.656 ( PROT THR 158 N ) 68.656 ( PROT THR 158 H ) 54.925 ( PROT THR 158 CA ) 68.656 ( PROT THR 158 CB ) 54.925 ( PROT THR 158 OG1 ) 54.925 ( PROT THR 158 HG1 ) 54.925 ( PROT THR 158 CG2 ) 54.925 ( PROT THR 158 C ) 68.656 ( PROT THR 158 O ) 68.656 ( PROT LEU 159 N ) 68.656 ( PROT LEU 159 H ) 54.925 ( PROT LEU 159 CA ) 68.656 ( PROT LEU 159 CB ) 54.925 ( PROT LEU 159 CG ) 54.925 ( PROT LEU 159 CD1 ) 54.925 ( PROT LEU 159 CD2 ) 54.925 ( PROT LEU 159 C ) 68.656 ( PROT LEU 159 O ) 68.656 ( PROT ILE 160 N ) 68.656 ( PROT ILE 160 H ) 54.925 ( PROT ILE 160 CA ) 68.656 ( PROT ILE 160 CB ) 54.925 ( PROT ILE 160 CG2 ) 54.925 ( PROT ILE 160 CG1 ) 54.925 ( PROT ILE 160 CD ) 54.925 ( PROT ILE 160 C ) 68.656 ( PROT ILE 160 O ) 68.656 ( PROT VAL 161 N ) 68.656 ( PROT VAL 161 H ) 54.925 ( PROT VAL 161 CA ) 68.656 ( PROT VAL 161 CB ) 54.925 ( PROT VAL 161 CG1 ) 54.925 ( PROT VAL 161 CG2 ) 54.925 ( PROT VAL 161 C ) 68.656 ( PROT VAL 161 O ) 68.656 ( PROT ARG 162 N ) 68.656 ( PROT ARG 162 H ) 54.925 ( PROT ARG 162 CA ) 68.656 ( PROT ARG 162 CB ) 54.925 ( PROT ARG 162 CG ) 54.925 ( PROT ARG 162 CD ) 54.925 ( PROT ARG 162 NE ) 54.925 ( PROT ARG 162 HE ) 54.925 ( PROT ARG 162 CZ ) 54.925 ( PROT ARG 162 NH1 ) 54.925 ( PROT ARG 162 HH11 ) 54.925 ( PROT ARG 162 HH12 ) 54.925 ( PROT ARG 162 NH2 ) 54.925 ( PROT ARG 162 HH21 ) 54.925 ( PROT ARG 162 HH22 ) 54.925 ( PROT ARG 162 C ) 68.656 ( PROT ARG 162 O ) 68.656 ( PROT PRO 163 N ) 68.656 ( PROT PRO 163 CD ) 54.925 ( PROT PRO 163 CA ) 68.656 ( PROT PRO 163 CB ) 54.925 ( PROT PRO 163 CG ) 54.925 ( PROT PRO 163 C ) 68.656 ( PROT PRO 163 O ) 68.656 ( PROT ASP 164 N ) 68.656 ( PROT ASP 164 H ) 54.925 ( PROT ASP 164 CA ) 68.656 ( PROT ASP 164 CB ) 54.925 ( PROT ASP 164 CG ) 54.925 ( PROT ASP 164 OD1 ) 54.925 ( PROT ASP 164 OD2 ) 54.925 ( PROT ASP 164 C ) 68.656 ( PROT ASP 164 O ) 68.656 ( PROT ASN 165 N ) 68.656 ( PROT ASN 165 H ) 54.925 ( PROT ASN 165 CA ) 68.656 ( PROT ASN 165 CB ) 54.925 ( PROT ASN 165 CG ) 54.925 ( PROT ASN 165 OD1 ) 54.925 ( PROT ASN 165 ND2 ) 54.925 ( PROT ASN 165 HD21 ) 54.925 ( PROT ASN 165 HD22 ) 54.925 ( PROT ASN 165 C ) 68.656 ( PROT ASN 165 O ) 68.656 ( PROT THR 166 N ) 68.656 ( PROT THR 166 H ) 54.925 ( PROT THR 166 CA ) 68.656 ( PROT THR 166 CB ) 54.925 ( PROT THR 166 OG1 ) 54.925 ( PROT THR 166 HG1 ) 54.925 ( PROT THR 166 CG2 ) 54.925 ( PROT THR 166 C ) 68.656 ( PROT THR 166 O ) 68.656 ( PROT TYR 167 N ) 68.656 ( PROT TYR 167 H ) 54.925 ( PROT TYR 167 CA ) 68.656 ( PROT TYR 167 CB ) 54.925 ( PROT TYR 167 CG ) 54.925 ( PROT TYR 167 CD1 ) 54.925 ( PROT TYR 167 CE1 ) 54.925 ( PROT TYR 167 CD2 ) 54.925 ( PROT TYR 167 CE2 ) 54.925 ( PROT TYR 167 CZ ) 54.925 ( PROT TYR 167 OH ) 54.925 ( PROT TYR 167 HH ) 54.925 ( PROT TYR 167 C ) 68.656 ( PROT TYR 167 O ) 68.656 ( PROT GLU 168 N ) 68.656 ( PROT GLU 168 H ) 54.925 ( PROT GLU 168 CA ) 68.656 ( PROT GLU 168 CB ) 54.925 ( PROT GLU 168 CG ) 54.925 ( PROT GLU 168 CD ) 54.925 ( PROT GLU 168 OE1 ) 54.925 ( PROT GLU 168 OE2 ) 54.925 ( PROT GLU 168 C ) 68.656 ( PROT GLU 168 O ) 68.656 ( PROT VAL 169 N ) 68.656 ( PROT VAL 169 H ) 54.925 ( PROT VAL 169 CA ) 68.656 ( PROT VAL 169 CB ) 54.925 ( PROT VAL 169 CG1 ) 54.925 ( PROT VAL 169 CG2 ) 54.925 ( PROT VAL 169 C ) 68.656 ( PROT VAL 169 O ) 68.656 ( PROT LYS 170 N ) 68.656 ( PROT LYS 170 H ) 54.925 ( PROT LYS 170 CA ) 68.656 ( PROT LYS 170 CB ) 54.925 ( PROT LYS 170 CG ) 54.925 ( PROT LYS 170 CD ) 54.925 ( PROT LYS 170 CE ) 54.925 ( PROT LYS 170 NZ ) 54.925 ( PROT LYS 170 HZ1 ) 54.925 ( PROT LYS 170 HZ2 ) 54.925 ( PROT LYS 170 HZ3 ) 54.925 ( PROT LYS 170 C ) 68.656 ( PROT LYS 170 O ) 68.656 ( PROT ILE 171 N ) 68.656 ( PROT ILE 171 H ) 54.925 ( PROT ILE 171 CA ) 68.656 ( PROT ILE 171 CB ) 54.925 ( PROT ILE 171 CG2 ) 54.925 ( PROT ILE 171 CG1 ) 54.925 ( PROT ILE 171 CD ) 54.925 ( PROT ILE 171 C ) 68.656 ( PROT ILE 171 O ) 68.656 ( PROT ASP 172 N ) 68.656 ( PROT ASP 172 H ) 54.925 ( PROT ASP 172 CA ) 68.656 ( PROT ASP 172 CB ) 54.925 ( PROT ASP 172 CG ) 54.925 ( PROT ASP 172 OD1 ) 54.925 ( PROT ASP 172 OD2 ) 54.925 ( PROT ASP 172 C ) 68.656 ( PROT ASP 172 O ) 68.656 ( PROT ASN 173 N ) 68.656 ( PROT ASN 173 H ) 54.925 ( PROT ASN 173 CA ) 68.656 ( PROT ASN 173 CB ) 54.925 ( PROT ASN 173 CG ) 54.925 ( PROT ASN 173 OD1 ) 54.925 ( PROT ASN 173 ND2 ) 54.925 ( PROT ASN 173 HD21 ) 54.925 ( PROT ASN 173 HD22 ) 54.925 ( PROT ASN 173 C ) 68.656 ( PROT ASN 173 O ) 68.656 ( PROT SER 174 N ) 68.656 ( PROT SER 174 H ) 54.925 ( PROT SER 174 CA ) 68.656 ( PROT SER 174 CB ) 54.925 ( PROT SER 174 OG ) 54.925 ( PROT SER 174 HG ) 54.925 ( PROT SER 174 C ) 68.656 ( PROT SER 174 O ) 68.656 ( PROT GLN 175 N ) 68.656 ( PROT GLN 175 H ) 54.925 ( PROT GLN 175 CA ) 68.656 ( PROT GLN 175 CB ) 54.925 ( PROT GLN 175 CG ) 54.925 ( PROT GLN 175 CD ) 54.925 ( PROT GLN 175 OE1 ) 54.925 ( PROT GLN 175 NE2 ) 54.925 ( PROT GLN 175 HE21 ) 54.925 ( PROT GLN 175 HE22 ) 54.925 ( PROT GLN 175 C ) 68.656 ( PROT GLN 175 O ) 68.656 ( PROT VAL 176 N ) 68.656 ( PROT VAL 176 H ) 54.925 ( PROT VAL 176 CA ) 68.656 ( PROT VAL 176 CB ) 54.925 ( PROT VAL 176 CG1 ) 54.925 ( PROT VAL 176 CG2 ) 54.925 ( PROT VAL 176 C ) 68.656 ( PROT VAL 176 O ) 68.656 ( PROT GLU 177 N ) 68.656 ( PROT GLU 177 H ) 54.925 ( PROT GLU 177 CA ) 68.656 ( PROT GLU 177 CB ) 54.925 ( PROT GLU 177 CG ) 54.925 ( PROT GLU 177 CD ) 54.925 ( PROT GLU 177 OE1 ) 54.925 ( PROT GLU 177 OE2 ) 54.925 ( PROT GLU 177 C ) 68.656 ( PROT GLU 177 O ) 68.656 ( PROT SER 178 N ) 68.656 ( PROT SER 178 H ) 54.925 ( PROT SER 178 CA ) 68.656 ( PROT SER 178 CB ) 54.925 ( PROT SER 178 OG ) 54.925 ( PROT SER 178 HG ) 54.925 ( PROT SER 178 C ) 68.656 ( PROT SER 178 O ) 68.656 ( PROT GLY 179 N ) 68.656 ( PROT GLY 179 H ) 54.925 ( PROT GLY 179 CA ) 68.656 ( PROT GLY 179 C ) 68.656 ( PROT GLY 179 O ) 68.656 ( PROT SER 180 N ) 68.656 ( PROT SER 180 H ) 54.925 ( PROT SER 180 CA ) 68.656 ( PROT SER 180 CB ) 54.925 ( PROT SER 180 OG ) 54.925 ( PROT SER 180 HG ) 54.925 ( PROT SER 180 C ) 68.656 ( PROT SER 180 O ) 68.656 ( PROT LEU 181 N ) 68.656 ( PROT LEU 181 H ) 54.925 ( PROT LEU 181 CA ) 68.656 ( PROT LEU 181 CB ) 54.925 ( PROT LEU 181 CG ) 54.925 ( PROT LEU 181 CD1 ) 54.925 ( PROT LEU 181 CD2 ) 54.925 ( PROT LEU 181 C ) 68.656 ( PROT LEU 181 O ) 68.656 ( PROT GLU 182 N ) 68.656 ( PROT GLU 182 H ) 54.925 ( PROT GLU 182 CA ) 68.656 ( PROT GLU 182 CB ) 54.925 ( PROT GLU 182 CG ) 54.925 ( PROT GLU 182 CD ) 54.925 ( PROT GLU 182 OE1 ) 54.925 ( PROT GLU 182 OE2 ) 54.925 ( PROT GLU 182 C ) 68.656 ( PROT GLU 182 O ) 68.656 ( PROT ASP 183 N ) 68.656 ( PROT ASP 183 H ) 54.925 ( PROT ASP 183 CA ) 68.656 ( PROT ASP 183 CB ) 54.925 ( PROT ASP 183 CG ) 54.925 ( PROT ASP 183 OD1 ) 54.925 ( PROT ASP 183 OD2 ) 54.925 ( PROT ASP 183 C ) 68.656 ( PROT ASP 183 O ) 68.656 ( PROT ASP 184 N ) 68.656 ( PROT ASP 184 H ) 54.925 ( PROT ASP 184 CA ) 68.656 ( PROT ASP 184 CB ) 54.925 ( PROT ASP 184 CG ) 54.925 ( PROT ASP 184 OD1 ) 54.925 ( PROT ASP 184 OD2 ) 54.925 ( PROT ASP 184 C ) 68.656 ( PROT ASP 184 O ) 68.656 ( PROT TRP 185 N ) 68.656 ( PROT TRP 185 H ) 54.925 ( PROT TRP 185 CA ) 68.656 ( PROT TRP 185 CB ) 54.925 ( PROT TRP 185 CG ) 54.925 ( PROT TRP 185 CD2 ) 54.925 ( PROT TRP 185 CE2 ) 54.925 ( PROT TRP 185 CE3 ) 54.925 ( PROT TRP 185 CD1 ) 54.925 ( PROT TRP 185 NE1 ) 54.925 ( PROT TRP 185 HE1 ) 54.925 ( PROT TRP 185 CZ2 ) 54.925 ( PROT TRP 185 CZ3 ) 54.925 ( PROT TRP 185 CH2 ) 54.925 ( PROT TRP 185 C ) 68.656 ( PROT TRP 185 O ) 68.656 ( PROT ASP 186 N ) 68.656 ( PROT ASP 186 H ) 54.925 ( PROT ASP 186 CA ) 68.656 ( PROT ASP 186 CB ) 54.925 ( PROT ASP 186 CG ) 54.925 ( PROT ASP 186 OD1 ) 54.925 ( PROT ASP 186 OD2 ) 54.925 ( PROT ASP 186 C ) 68.656 ( PROT ASP 186 O ) 68.656 ( PROT PHE 187 N ) 68.656 ( PROT PHE 187 H ) 54.925 ( PROT PHE 187 CA ) 68.656 ( PROT PHE 187 CB ) 54.925 ( PROT PHE 187 CG ) 54.925 ( PROT PHE 187 CD1 ) 54.925 ( PROT PHE 187 CD2 ) 54.925 ( PROT PHE 187 CE1 ) 54.925 ( PROT PHE 187 CE2 ) 54.925 ( PROT PHE 187 CZ ) 54.925 ( PROT PHE 187 C ) 68.656 ( PROT PHE 187 O ) 68.656 ( PROT PRO 188 N ) 68.656 ( PROT PRO 188 CD ) 54.925 ( PROT PRO 188 CA ) 68.656 ( PROT PRO 188 CB ) 54.925 ( PROT PRO 188 CG ) 54.925 ( PROT PRO 188 C ) 68.656 ( PROT PRO 188 O ) 68.656 ( PROT SER 189 N ) 68.656 ( PROT SER 189 H ) 54.925 ( PROT SER 189 CA ) 68.656 ( PROT SER 189 CB ) 54.925 ( PROT SER 189 OG ) 54.925 ( PROT SER 189 HG ) 54.925 ( PROT SER 189 C ) 68.656 ( PROT SER 189 O ) 68.656 ( PROT ILE 190 N ) 68.656 ( PROT ILE 190 H ) 54.925 ( PROT ILE 190 CA ) 68.656 ( PROT ILE 190 CB ) 54.925 ( PROT ILE 190 CG2 ) 54.925 ( PROT ILE 190 CG1 ) 54.925 ( PROT ILE 190 CD ) 54.925 ( PROT ILE 190 C ) 68.656 ( PROT ILE 190 O ) 68.656 ( PROT TYR 191 N ) 68.656 ( PROT TYR 191 H ) 54.925 ( PROT TYR 191 CA ) 68.656 ( PROT TYR 191 CB ) 54.925 ( PROT TYR 191 CG ) 54.925 ( PROT TYR 191 CD1 ) 54.925 ( PROT TYR 191 CE1 ) 54.925 ( PROT TYR 191 CD2 ) 54.925 ( PROT TYR 191 CE2 ) 54.925 ( PROT TYR 191 CZ ) 54.925 ( PROT TYR 191 OH ) 54.925 ( PROT TYR 191 HH ) 54.925 ( PROT TYR 191 C ) 68.656 ( PROT TYR 191 O ) 68.656 ( PROT ALA 192 N ) 68.656 ( PROT ALA 192 H ) 54.925 ( PROT ALA 192 CA ) 68.656 ( PROT ALA 192 CB ) 54.925 ( PROT ALA 192 C ) 68.656 ( PROT ALA 192 O ) 68.656 ( PROT TYR 193 N ) 68.656 ( PROT TYR 193 H ) 54.925 ( PROT TYR 193 CA ) 68.656 ( PROT TYR 193 CB ) 54.925 ( PROT TYR 193 CG ) 54.925 ( PROT TYR 193 CD1 ) 54.925 ( PROT TYR 193 CE1 ) 54.925 ( PROT TYR 193 CD2 ) 54.925 ( PROT TYR 193 CE2 ) 54.925 ( PROT TYR 193 CZ ) 54.925 ( PROT TYR 193 OH ) 54.925 ( PROT TYR 193 HH ) 54.925 ( PROT TYR 193 C ) 68.656 ( PROT TYR 193 O ) 68.656 ( PROT ASP 194 N ) 68.656 ( PROT ASP 194 H ) 54.925 ( PROT ASP 194 CA ) 68.656 ( PROT ASP 194 CB ) 54.925 ( PROT ASP 194 CG ) 54.925 ( PROT ASP 194 OD1 ) 54.925 ( PROT ASP 194 OD2 ) 54.925 ( PROT ASP 194 C ) 68.656 ( PROT ASP 194 O ) 68.656 ( PROT ASN 195 N ) 68.656 ( PROT ASN 195 H ) 54.925 ( PROT ASN 195 CA ) 68.656 ( PROT ASN 195 CB ) 54.925 ( PROT ASN 195 CG ) 54.925 ( PROT ASN 195 OD1 ) 54.925 ( PROT ASN 195 ND2 ) 54.925 ( PROT ASN 195 HD21 ) 54.925 ( PROT ASN 195 HD22 ) 54.925 ( PROT ASN 195 C ) 68.656 ( PROT ASN 195 O ) 68.656 ( PROT PHE 196 N ) 68.656 ( PROT PHE 196 H ) 54.925 ( PROT PHE 196 CA ) 68.656 ( PROT PHE 196 CB ) 54.925 ( PROT PHE 196 CG ) 54.925 ( PROT PHE 196 CD1 ) 54.925 ( PROT PHE 196 CD2 ) 54.925 ( PROT PHE 196 CE1 ) 54.925 ( PROT PHE 196 CE2 ) 54.925 ( PROT PHE 196 CZ ) 54.925 ( PROT PHE 196 C ) 68.656 ( PROT PHE 196 O ) 68.656 ( PROT GLY 197 N ) 68.656 ( PROT GLY 197 H ) 54.925 ( PROT GLY 197 CA ) 68.656 ( PROT GLY 197 C ) 68.656 ( PROT GLY 197 O ) 68.656 ( PROT VAL 198 N ) 68.656 ( PROT VAL 198 H ) 54.925 ( PROT VAL 198 CA ) 68.656 ( PROT VAL 198 CB ) 54.925 ( PROT VAL 198 CG1 ) 54.925 ( PROT VAL 198 CG2 ) 54.925 ( PROT VAL 198 C ) 68.656 ( PROT VAL 198 O ) 68.656 ( PROT LEU 199 N ) 68.656 ( PROT LEU 199 H ) 54.925 ( PROT LEU 199 CA ) 68.656 ( PROT LEU 199 CB ) 54.925 ( PROT LEU 199 CG ) 54.925 ( PROT LEU 199 CD1 ) 54.925 ( PROT LEU 199 CD2 ) 54.925 ( PROT LEU 199 C ) 68.656 ( PROT LEU 199 O ) 68.656 ( PROT GLY 200 N ) 68.656 ( PROT GLY 200 H ) 54.925 ( PROT GLY 200 CA ) 68.656 ( PROT GLY 200 C ) 68.656 ( PROT GLY 200 O ) 68.656 ( PROT LEU 201 N ) 68.656 ( PROT LEU 201 H ) 54.925 ( PROT LEU 201 CA ) 68.656 ( PROT LEU 201 CB ) 54.925 ( PROT LEU 201 CG ) 54.925 ( PROT LEU 201 CD1 ) 54.925 ( PROT LEU 201 CD2 ) 54.925 ( PROT LEU 201 C ) 68.656 ( PROT LEU 201 O ) 68.656 ( PROT ASP 202 N ) 68.656 ( PROT ASP 202 H ) 54.925 ( PROT ASP 202 CA ) 68.656 ( PROT ASP 202 CB ) 54.925 ( PROT ASP 202 CG ) 54.925 ( PROT ASP 202 OD1 ) 54.925 ( PROT ASP 202 OD2 ) 54.925 ( PROT ASP 202 C ) 68.656 ( PROT ASP 202 O ) 68.656 ( PROT LEU 203 N ) 68.656 ( PROT LEU 203 H ) 54.925 ( PROT LEU 203 CA ) 68.656 ( PROT LEU 203 CB ) 54.925 ( PROT LEU 203 CG ) 54.925 ( PROT LEU 203 CD1 ) 54.925 ( PROT LEU 203 CD2 ) 54.925 ( PROT LEU 203 C ) 68.656 ( PROT LEU 203 O ) 68.656 ( PROT TRP 204 N ) 68.656 ( PROT TRP 204 H ) 54.925 ( PROT TRP 204 CA ) 68.656 ( PROT TRP 204 CB ) 54.925 ( PROT TRP 204 CG ) 54.925 ( PROT TRP 204 CD2 ) 54.925 ( PROT TRP 204 CE2 ) 54.925 ( PROT TRP 204 CE3 ) 54.925 ( PROT TRP 204 CD1 ) 54.925 ( PROT TRP 204 NE1 ) 54.925 ( PROT TRP 204 HE1 ) 54.925 ( PROT TRP 204 CZ2 ) 54.925 ( PROT TRP 204 CZ3 ) 54.925 ( PROT TRP 204 CH2 ) 54.925 ( PROT TRP 204 C ) 68.656 ( PROT TRP 204 O ) 68.656 ( PROT GLN 205 N ) 68.656 ( PROT GLN 205 H ) 54.925 ( PROT GLN 205 CA ) 68.656 ( PROT GLN 205 CB ) 54.925 ( PROT GLN 205 CG ) 54.925 ( PROT GLN 205 CD ) 54.925 ( PROT GLN 205 OE1 ) 54.925 ( PROT GLN 205 NE2 ) 54.925 ( PROT GLN 205 HE21 ) 54.925 ( PROT GLN 205 HE22 ) 54.925 ( PROT GLN 205 C ) 68.656 ( PROT GLN 205 O ) 68.656 ( PROT VAL 206 N ) 68.656 ( PROT VAL 206 H ) 54.925 ( PROT VAL 206 CA ) 68.656 ( PROT VAL 206 CB ) 54.925 ( PROT VAL 206 CG1 ) 54.925 ( PROT VAL 206 CG2 ) 54.925 ( PROT VAL 206 C ) 68.656 ( PROT VAL 206 O ) 68.656 ( PROT LYS 207 N ) 68.656 ( PROT LYS 207 H ) 54.925 ( PROT LYS 207 CA ) 68.656 ( PROT LYS 207 CB ) 54.925 ( PROT LYS 207 CG ) 54.925 ( PROT LYS 207 CD ) 54.925 ( PROT LYS 207 CE ) 54.925 ( PROT LYS 207 NZ ) 54.925 ( PROT LYS 207 HZ1 ) 54.925 ( PROT LYS 207 HZ2 ) 54.925 ( PROT LYS 207 HZ3 ) 54.925 ( PROT LYS 207 C ) 68.656 ( PROT LYS 207 O ) 68.656 ( PROT SER 208 N ) 68.656 ( PROT SER 208 H ) 54.925 ( PROT SER 208 CA ) 68.656 ( PROT SER 208 CB ) 54.925 ( PROT SER 208 OG ) 54.925 ( PROT SER 208 HG ) 54.925 ( PROT SER 208 C ) 68.656 ( PROT SER 208 O ) 68.656 ( PROT GLY 209 N ) 68.656 ( PROT GLY 209 H ) 54.925 ( PROT GLY 209 CA ) 68.656 ( PROT GLY 209 C ) 68.656 ( PROT GLY 209 O ) 68.656 ( PROT THR 210 N ) 68.656 ( PROT THR 210 H ) 54.925 ( PROT THR 210 CA ) 68.656 ( PROT THR 210 CB ) 54.925 ( PROT THR 210 OG1 ) 54.925 ( PROT THR 210 HG1 ) 54.925 ( PROT THR 210 CG2 ) 54.925 ( PROT THR 210 C ) 68.656 ( PROT THR 210 O ) 68.656 ( PROT ILE 211 N ) 68.656 ( PROT ILE 211 H ) 54.925 ( PROT ILE 211 CA ) 68.656 ( PROT ILE 211 CB ) 54.925 ( PROT ILE 211 CG2 ) 54.925 ( PROT ILE 211 CG1 ) 54.925 ( PROT ILE 211 CD ) 54.925 ( PROT ILE 211 C ) 68.656 ( PROT ILE 211 O ) 68.656 ( PROT PHE 212 N ) 68.656 ( PROT PHE 212 H ) 54.925 ( PROT PHE 212 CA ) 68.656 ( PROT PHE 212 CB ) 54.925 ( PROT PHE 212 CG ) 54.925 ( PROT PHE 212 CD1 ) 54.925 ( PROT PHE 212 CD2 ) 54.925 ( PROT PHE 212 CE1 ) 54.925 ( PROT PHE 212 CE2 ) 54.925 ( PROT PHE 212 CZ ) 54.925 ( PROT PHE 212 C ) 68.656 ( PROT PHE 212 O ) 68.656 ( PROT ASP 213 N ) 68.656 ( PROT ASP 213 H ) 54.925 ( PROT ASP 213 CA ) 68.656 ( PROT ASP 213 CB ) 54.925 ( PROT ASP 213 CG ) 54.925 ( PROT ASP 213 OD1 ) 54.925 ( PROT ASP 213 OD2 ) 54.925 ( PROT ASP 213 C ) 68.656 ( PROT ASP 213 O ) 68.656 ( PROT ASN 214 N ) 68.656 ( PROT ASN 214 H ) 54.925 ( PROT ASN 214 CA ) 68.656 ( PROT ASN 214 CB ) 54.925 ( PROT ASN 214 CG ) 54.925 ( PROT ASN 214 OD1 ) 54.925 ( PROT ASN 214 ND2 ) 54.925 ( PROT ASN 214 HD21 ) 54.925 ( PROT ASN 214 HD22 ) 54.925 ( PROT ASN 214 C ) 68.656 ( PROT ASN 214 O ) 68.656 ( PROT PHE 215 N ) 68.656 ( PROT PHE 215 H ) 54.925 ( PROT PHE 215 CA ) 68.656 ( PROT PHE 215 CB ) 54.925 ( PROT PHE 215 CG ) 54.925 ( PROT PHE 215 CD1 ) 54.925 ( PROT PHE 215 CD2 ) 54.925 ( PROT PHE 215 CE1 ) 54.925 ( PROT PHE 215 CE2 ) 54.925 ( PROT PHE 215 CZ ) 54.925 ( PROT PHE 215 C ) 68.656 ( PROT PHE 215 O ) 68.656 ( PROT LEU 216 N ) 68.656 ( PROT LEU 216 H ) 54.925 ( PROT LEU 216 CA ) 68.656 ( PROT LEU 216 CB ) 54.925 ( PROT LEU 216 CG ) 54.925 ( PROT LEU 216 CD1 ) 54.925 ( PROT LEU 216 CD2 ) 54.925 ( PROT LEU 216 C ) 68.656 ( PROT LEU 216 O ) 68.656 ( PROT ILE 217 N ) 68.656 ( PROT ILE 217 H ) 54.925 ( PROT ILE 217 CA ) 68.656 ( PROT ILE 217 CB ) 54.925 ( PROT ILE 217 CG2 ) 54.925 ( PROT ILE 217 CG1 ) 54.925 ( PROT ILE 217 CD ) 54.925 ( PROT ILE 217 C ) 68.656 ( PROT ILE 217 O ) 68.656 ( PROT THR 218 N ) 68.656 ( PROT THR 218 H ) 54.925 ( PROT THR 218 CA ) 68.656 ( PROT THR 218 CB ) 54.925 ( PROT THR 218 OG1 ) 54.925 ( PROT THR 218 HG1 ) 54.925 ( PROT THR 218 CG2 ) 54.925 ( PROT THR 218 C ) 68.656 ( PROT THR 218 O ) 68.656 ( PROT ASN 219 N ) 68.656 ( PROT ASN 219 H ) 54.925 ( PROT ASN 219 CA ) 68.656 ( PROT ASN 219 CB ) 54.925 ( PROT ASN 219 CG ) 54.925 ( PROT ASN 219 OD1 ) 54.925 ( PROT ASN 219 ND2 ) 54.925 ( PROT ASN 219 HD21 ) 54.925 ( PROT ASN 219 HD22 ) 54.925 ( PROT ASN 219 C ) 68.656 ( PROT ASN 219 O ) 68.656 ( PROT ASP 220 N ) 68.656 ( PROT ASP 220 H ) 54.925 ( PROT ASP 220 CA ) 68.656 ( PROT ASP 220 CB ) 54.925 ( PROT ASP 220 CG ) 54.925 ( PROT ASP 220 OD1 ) 54.925 ( PROT ASP 220 OD2 ) 54.925 ( PROT ASP 220 C ) 68.656 ( PROT ASP 220 O ) 68.656 ( PROT GLU 221 N ) 68.656 ( PROT GLU 221 H ) 54.925 ( PROT GLU 221 CA ) 68.656 ( PROT GLU 221 CB ) 54.925 ( PROT GLU 221 CG ) 54.925 ( PROT GLU 221 CD ) 54.925 ( PROT GLU 221 OE1 ) 54.925 ( PROT GLU 221 OE2 ) 54.925 ( PROT GLU 221 C ) 68.656 ( PROT GLU 221 O ) 68.656 ( PROT ALA 222 N ) 68.656 ( PROT ALA 222 H ) 54.925 ( PROT ALA 222 CA ) 68.656 ( PROT ALA 222 CB ) 54.925 ( PROT ALA 222 C ) 68.656 ( PROT ALA 222 O ) 68.656 ( PROT TYR 223 N ) 68.656 ( PROT TYR 223 H ) 54.925 ( PROT TYR 223 CA ) 68.656 ( PROT TYR 223 CB ) 54.925 ( PROT TYR 223 CG ) 54.925 ( PROT TYR 223 CD1 ) 54.925 ( PROT TYR 223 CE1 ) 54.925 ( PROT TYR 223 CD2 ) 54.925 ( PROT TYR 223 CE2 ) 54.925 ( PROT TYR 223 CZ ) 54.925 ( PROT TYR 223 OH ) 54.925 ( PROT TYR 223 HH ) 54.925 ( PROT TYR 223 C ) 68.656 ( PROT TYR 223 O ) 68.656 ( PROT ALA 224 N ) 68.656 ( PROT ALA 224 H ) 54.925 ( PROT ALA 224 CA ) 68.656 ( PROT ALA 224 CB ) 54.925 ( PROT ALA 224 C ) 68.656 ( PROT ALA 224 O ) 68.656 ( PROT GLU 225 N ) 68.656 ( PROT GLU 225 H ) 54.925 ( PROT GLU 225 CA ) 68.656 ( PROT GLU 225 CB ) 54.925 ( PROT GLU 225 CG ) 54.925 ( PROT GLU 225 CD ) 54.925 ( PROT GLU 225 OE1 ) 54.925 ( PROT GLU 225 OE2 ) 54.925 ( PROT GLU 225 C ) 68.656 ( PROT GLU 225 O ) 68.656 ( PROT GLU 226 N ) 68.656 ( PROT GLU 226 H ) 54.925 ( PROT GLU 226 CA ) 68.656 ( PROT GLU 226 CB ) 54.925 ( PROT GLU 226 CG ) 54.925 ( PROT GLU 226 CD ) 54.925 ( PROT GLU 226 OE1 ) 54.925 ( PROT GLU 226 OE2 ) 54.925 ( PROT GLU 226 C ) 68.656 ( PROT GLU 226 O ) 68.656 ( PROT PHE 227 N ) 68.656 ( PROT PHE 227 H ) 54.925 ( PROT PHE 227 CA ) 68.656 ( PROT PHE 227 CB ) 54.925 ( PROT PHE 227 CG ) 54.925 ( PROT PHE 227 CD1 ) 54.925 ( PROT PHE 227 CD2 ) 54.925 ( PROT PHE 227 CE1 ) 54.925 ( PROT PHE 227 CE2 ) 54.925 ( PROT PHE 227 CZ ) 54.925 ( PROT PHE 227 C ) 68.656 ( PROT PHE 227 O ) 68.656 ( PROT GLY 228 N ) 68.656 ( PROT GLY 228 H ) 54.925 ( PROT GLY 228 CA ) 68.656 ( PROT GLY 228 C ) 68.656 ( PROT GLY 228 O ) 68.656 ( PROT ASN 229 N ) 68.656 ( PROT ASN 229 H ) 54.925 ( PROT ASN 229 CA ) 68.656 ( PROT ASN 229 CB ) 54.925 ( PROT ASN 229 CG ) 54.925 ( PROT ASN 229 OD1 ) 54.925 ( PROT ASN 229 ND2 ) 54.925 ( PROT ASN 229 HD21 ) 54.925 ( PROT ASN 229 HD22 ) 54.925 ( PROT ASN 229 C ) 68.656 ( PROT ASN 229 O ) 68.656 ( PROT GLU 230 N ) 68.656 ( PROT GLU 230 H ) 54.925 ( PROT GLU 230 CA ) 68.656 ( PROT GLU 230 CB ) 54.925 ( PROT GLU 230 CG ) 54.925 ( PROT GLU 230 CD ) 54.925 ( PROT GLU 230 OE1 ) 54.925 ( PROT GLU 230 OE2 ) 54.925 ( PROT GLU 230 C ) 68.656 ( PROT GLU 230 O ) 68.656 ( PROT THR 231 N ) 68.656 ( PROT THR 231 H ) 54.925 ( PROT THR 231 CA ) 68.656 ( PROT THR 231 CB ) 54.925 ( PROT THR 231 OG1 ) 54.925 ( PROT THR 231 HG1 ) 54.925 ( PROT THR 231 CG2 ) 54.925 ( PROT THR 231 C ) 68.656 ( PROT THR 231 O ) 68.656 ( PROT TRP 232 N ) 68.656 ( PROT TRP 232 H ) 54.925 ( PROT TRP 232 CA ) 68.656 ( PROT TRP 232 CB ) 54.925 ( PROT TRP 232 CG ) 54.925 ( PROT TRP 232 CD2 ) 54.925 ( PROT TRP 232 CE2 ) 54.925 ( PROT TRP 232 CE3 ) 54.925 ( PROT TRP 232 CD1 ) 54.925 ( PROT TRP 232 NE1 ) 54.925 ( PROT TRP 232 HE1 ) 54.925 ( PROT TRP 232 CZ2 ) 54.925 ( PROT TRP 232 CZ3 ) 54.925 ( PROT TRP 232 CH2 ) 54.925 ( PROT TRP 232 C ) 68.656 ( PROT TRP 232 O ) 68.656 ( PROT GLY 233 N ) 68.656 ( PROT GLY 233 H ) 54.925 ( PROT GLY 233 CA ) 68.656 ( PROT GLY 233 C ) 68.656 ( PROT GLY 233 O ) 68.656 ( PROT VAL 234 N ) 68.656 ( PROT VAL 234 H ) 54.925 ( PROT VAL 234 CA ) 68.656 ( PROT VAL 234 CB ) 54.925 ( PROT VAL 234 CG1 ) 54.925 ( PROT VAL 234 CG2 ) 54.925 ( PROT VAL 234 C ) 68.656 ( PROT VAL 234 O ) 68.656 ( PROT THR 235 N ) 68.656 ( PROT THR 235 H ) 54.925 ( PROT THR 235 CA ) 68.656 ( PROT THR 235 CB ) 54.925 ( PROT THR 235 OG1 ) 54.925 ( PROT THR 235 HG1 ) 54.925 ( PROT THR 235 CG2 ) 54.925 ( PROT THR 235 C ) 68.656 ( PROT THR 235 O ) 68.656 ( PROT LYS 236 N ) 68.656 ( PROT LYS 236 H ) 54.925 ( PROT LYS 236 CA ) 68.656 ( PROT LYS 236 CB ) 54.925 ( PROT LYS 236 CG ) 54.925 ( PROT LYS 236 CD ) 54.925 ( PROT LYS 236 CE ) 54.925 ( PROT LYS 236 NZ ) 54.925 ( PROT LYS 236 HZ1 ) 54.925 ( PROT LYS 236 HZ2 ) 54.925 ( PROT LYS 236 HZ3 ) 54.925 ( PROT LYS 236 C ) 68.656 ( PROT LYS 236 O ) 68.656 ( PROT ALA 237 N ) 68.656 ( PROT ALA 237 H ) 54.925 ( PROT ALA 237 CA ) 68.656 ( PROT ALA 237 CB ) 54.925 ( PROT ALA 237 C ) 68.656 ( PROT ALA 237 O ) 68.656 ( PROT ALA 238 N ) 68.656 ( PROT ALA 238 H ) 54.925 ( PROT ALA 238 CA ) 68.656 ( PROT ALA 238 CB ) 54.925 ( PROT ALA 238 C ) 68.656 ( PROT ALA 238 O ) 68.656 ( PROT GLU 239 N ) 68.656 ( PROT GLU 239 H ) 54.925 ( PROT GLU 239 CA ) 68.656 ( PROT GLU 239 CB ) 54.925 ( PROT GLU 239 CG ) 54.925 ( PROT GLU 239 CD ) 54.925 ( PROT GLU 239 OE1 ) 54.925 ( PROT GLU 239 OE2 ) 54.925 ( PROT GLU 239 C ) 68.656 ( PROT GLU 239 O ) 68.656 ( PROT LYS 240 N ) 68.656 ( PROT LYS 240 H ) 54.925 ( PROT LYS 240 CA ) 68.656 ( PROT LYS 240 CB ) 54.925 ( PROT LYS 240 CG ) 54.925 ( PROT LYS 240 CD ) 54.925 ( PROT LYS 240 CE ) 54.925 ( PROT LYS 240 NZ ) 54.925 ( PROT LYS 240 HZ1 ) 54.925 ( PROT LYS 240 HZ2 ) 54.925 ( PROT LYS 240 HZ3 ) 54.925 ( PROT LYS 240 C ) 68.656 ( PROT LYS 240 O ) 68.656 ( PROT GLN 241 N ) 68.656 ( PROT GLN 241 H ) 54.925 ( PROT GLN 241 CA ) 68.656 ( PROT GLN 241 CB ) 54.925 ( PROT GLN 241 CG ) 54.925 ( PROT GLN 241 CD ) 54.925 ( PROT GLN 241 OE1 ) 54.925 ( PROT GLN 241 NE2 ) 54.925 ( PROT GLN 241 HE21 ) 54.925 ( PROT GLN 241 HE22 ) 54.925 ( PROT GLN 241 C ) 68.656 ( PROT GLN 241 O ) 68.656 ( PROT MET 242 N ) 68.656 ( PROT MET 242 H ) 54.925 ( PROT MET 242 CA ) 68.656 ( PROT MET 242 CB ) 54.925 ( PROT MET 242 CG ) 54.925 ( PROT MET 242 SD ) 54.925 ( PROT MET 242 CE ) 54.925 ( PROT MET 242 C ) 68.656 ( PROT MET 242 O ) 68.656 ( PROT LYS 243 N ) 68.656 ( PROT LYS 243 H ) 54.925 ( PROT LYS 243 CA ) 68.656 ( PROT LYS 243 CB ) 54.925 ( PROT LYS 243 CG ) 54.925 ( PROT LYS 243 CD ) 54.925 ( PROT LYS 243 CE ) 54.925 ( PROT LYS 243 NZ ) 54.925 ( PROT LYS 243 HZ1 ) 54.925 ( PROT LYS 243 HZ2 ) 54.925 ( PROT LYS 243 HZ3 ) 54.925 ( PROT LYS 243 C ) 68.656 ( PROT LYS 243 O ) 68.656 ( PROT ASP 244 N ) 68.656 ( PROT ASP 244 H ) 54.925 ( PROT ASP 244 CA ) 68.656 ( PROT ASP 244 CB ) 54.925 ( PROT ASP 244 CG ) 54.925 ( PROT ASP 244 OD1 ) 54.925 ( PROT ASP 244 OD2 ) 54.925 ( PROT ASP 244 C ) 68.656 ( PROT ASP 244 O ) 68.656 ( PROT LYS 245 N ) 68.656 ( PROT LYS 245 H ) 54.925 ( PROT LYS 245 CA ) 68.656 ( PROT LYS 245 CB ) 54.925 ( PROT LYS 245 CG ) 54.925 ( PROT LYS 245 CD ) 54.925 ( PROT LYS 245 CE ) 54.925 ( PROT LYS 245 NZ ) 54.925 ( PROT LYS 245 HZ1 ) 54.925 ( PROT LYS 245 HZ2 ) 54.925 ( PROT LYS 245 HZ3 ) 54.925 ( PROT LYS 245 C ) 68.656 ( PROT LYS 245 O ) 68.656 ( PROT GLN 246 N ) 68.656 ( PROT GLN 246 H ) 54.925 ( PROT GLN 246 CA ) 68.656 ( PROT GLN 246 CB ) 54.925 ( PROT GLN 246 CG ) 54.925 ( PROT GLN 246 CD ) 54.925 ( PROT GLN 246 OE1 ) 54.925 ( PROT GLN 246 NE2 ) 54.925 ( PROT GLN 246 HE21 ) 54.925 ( PROT GLN 246 HE22 ) 54.925 ( PROT GLN 246 C ) 68.656 ( PROT GLN 246 O ) 68.656 ( PROT ASP 247 N ) 68.656 ( PROT ASP 247 H ) 54.925 ( PROT ASP 247 CA ) 68.656 ( PROT ASP 247 CB ) 54.925 ( PROT ASP 247 CG ) 54.925 ( PROT ASP 247 OD1 ) 54.925 ( PROT ASP 247 OD2 ) 54.925 ( PROT ASP 247 C ) 68.656 ( PROT ASP 247 O ) 68.656 ( PROT GLU 248 N ) 68.656 ( PROT GLU 248 H ) 54.925 ( PROT GLU 248 CA ) 68.656 ( PROT GLU 248 CB ) 54.925 ( PROT GLU 248 CG ) 54.925 ( PROT GLU 248 CD ) 54.925 ( PROT GLU 248 OE1 ) 54.925 ( PROT GLU 248 OE2 ) 54.925 ( PROT GLU 248 C ) 68.656 ( PROT GLU 248 O ) 68.656 ( PROT GLU 249 N ) 68.656 ( PROT GLU 249 H ) 54.925 ( PROT GLU 249 CA ) 68.656 ( PROT GLU 249 CB ) 54.925 ( PROT GLU 249 CG ) 54.925 ( PROT GLU 249 CD ) 54.925 ( PROT GLU 249 OE1 ) 54.925 ( PROT GLU 249 OE2 ) 54.925 ( PROT GLU 249 C ) 68.656 ( PROT GLU 249 OT1 ) 54.925 ( PROT GLU 249 OT2 ) 54.925 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36012 35.19880 108.53907 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00014 0.00022 0.00019 ROTATION MATRIX 1.000000 -0.000021 0.000001 0.000021 1.000000 -0.000020 -0.000001 0.000020 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 70.0751 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.169676 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.1697" Parameter: A <- "0.1697" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41989 35.27404 108.71637 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00117 0.00061 -0.00242 ROTATION MATRIX 1.000000 -0.000099 -0.000018 0.000099 1.000000 -0.000069 0.000018 0.000069 1.000000 AXIS OF ROTATION IS -0.566364 0.147105 -0.810921 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 8.7766 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.187743 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.1697" RDCMND substituted energy or value "?RMS" to " 0.1877" Parameter: A <- "0.1697 0.1877" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *1800 0.1697 0.1877 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 7120.23" Parameter: H <- "7120.23" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 3799.44553 7120.22730 19.97512 ENER INTERN> 5340.81908 1116.45452 0.00000 286.38277 56.09634 ENER EXTERN> -2069.94467 -930.36251 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " 3799.45" Parameter: B <- "3799.45" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to " -930.36" Parameter: C <- "-930.36" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2069.94" Parameter: C <- "-3000.30" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3000.30" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 5340.82" Parameter: D <- "5340.82" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 1116.45" Parameter: D <- " 6457.27" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 286.38" Parameter: D <- " 6743.65" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 56.10" Parameter: D <- " 6799.75" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 6799.75" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 1800 ENER= 3799.45 GRMS= 19.98 ELEC= -930.36 VDW= -2069.94 RDTITL> *EXTERNAL= -3000.30 INTERNAL= 6799.75 USER= 0.00 HARM= 7120.23 RDTITL> *BOND= 5340.82 ANGL= 1116.45 DIHE= 286.38 IMPR= 56.10 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505895 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505895 ATOM PAIRS WERE FOUND FOR ATOM LIST 37084 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 8429.28494 -4629.83940 6.99601 0.02000 MINI INTERN> 5340.81908 1116.45452 0.00000 286.38277 56.09634 MINI EXTERN> -2069.94467 -930.36251 0.00000 0.00000 0.00000 MINI CONSTR> 4629.83940 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 8205.05405 224.23089 9.54671 0.00360 MINI INTERN> 4243.81871 1082.18438 0.00000 286.50562 56.26875 MINI EXTERN> -2076.10724 -952.97141 0.00000 0.00000 0.00000 MINI CONSTR> 5565.35524 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505895 ATOM PAIRS WERE FOUND FOR ATOM LIST 37061 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 8108.42972 96.62432 0.84670 0.00065 MINI INTERN> 3911.80279 1092.16934 0.00000 285.89161 54.85547 MINI EXTERN> -2072.73473 -956.17400 0.00000 0.00000 0.00000 MINI CONSTR> 5792.61923 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 8102.51946 5.91026 1.54699 0.00067 MINI INTERN> 3840.66045 1074.56912 0.00000 285.16365 55.12579 MINI EXTERN> -2075.94720 -959.16259 0.00000 0.00000 0.00000 MINI CONSTR> 5882.11024 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505920 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 8098.60163 3.91783 0.50824 0.00029 MINI INTERN> 3778.86540 1073.47612 0.00000 284.94136 53.86622 MINI EXTERN> -2076.14058 -960.40731 0.00000 0.00000 0.00000 MINI CONSTR> 5944.00042 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 8097.73968 0.86196 0.16218 0.00013 MINI INTERN> 3767.34706 1069.27985 0.00000 284.65404 54.14716 MINI EXTERN> -2077.18099 -961.21775 0.00000 0.00000 0.00000 MINI CONSTR> 5960.71032 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505907 ATOM PAIRS WERE FOUND FOR ATOM LIST 37055 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 8097.50372 0.23596 0.29010 0.00013 MINI INTERN> 3757.57275 1066.80174 0.00000 284.48569 54.24382 MINI EXTERN> -2077.85433 -961.81505 0.00000 0.00000 0.00000 MINI CONSTR> 5974.06910 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 8097.34451 0.15921 0.07894 0.00006 MINI INTERN> 3749.51120 1066.07587 0.00000 284.43618 53.85796 MINI EXTERN> -2078.00553 -962.09768 0.00000 0.00000 0.00000 MINI CONSTR> 5983.56651 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505903 ATOM PAIRS WERE FOUND FOR ATOM LIST 37054 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 8097.31494 0.02957 0.11061 0.00006 MINI INTERN> 3746.07537 1065.33647 0.00000 284.38167 53.77689 MINI EXTERN> -2078.20578 -962.31648 0.00000 0.00000 0.00000 MINI CONSTR> 5988.26681 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 8097.29176 0.02318 0.04073 0.00003 MINI INTERN> 3744.51089 1065.07190 0.00000 284.33856 53.91079 MINI EXTERN> -2078.36281 -962.45969 0.00000 0.00000 0.00000 MINI CONSTR> 5990.28212 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505904 ATOM PAIRS WERE FOUND FOR ATOM LIST 37056 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 8097.28625 0.00552 0.01183 0.00001 MINI INTERN> 3743.80383 1064.78950 0.00000 284.32175 53.85876 MINI EXTERN> -2078.43561 -962.53114 0.00000 0.00000 0.00000 MINI CONSTR> 5991.47915 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 53 8097.28520 0.00104 0.00715 0.00001 STPD INTERN> 3743.47082 1064.73124 0.00000 284.31441 53.86004 STPD EXTERN> -2078.46088 -962.56083 0.00000 0.00000 0.00000 STPD CONSTR> 5991.93039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505904 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505904 ATOM PAIRS WERE FOUND FOR ATOM LIST 37056 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 8097.28520 0.00104 0.00715 0.00000 MINI INTERN> 3743.47082 1064.73124 0.00000 284.31441 53.86004 MINI EXTERN> -2078.46088 -962.56083 0.00000 0.00000 0.00000 MINI CONSTR> 5991.93039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 2 8097.28402 0.00119 0.00394 0.02000 CONJ INTERN> 3742.60202 1064.54957 0.00000 284.29366 53.85312 CONJ EXTERN> -2078.53104 -962.64459 0.00000 0.00000 0.00000 CONJ CONSTR> 5993.16127 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "2400" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 35.701 ( PROT GLY 1 HT2 ) 35.701 ( PROT GLY 1 N ) 44.627 ( PROT GLY 1 HT3 ) 35.701 ( PROT GLY 1 CA ) 44.627 ( PROT GLY 1 C ) 44.627 ( PROT GLY 1 O ) 44.627 ( PROT SER 2 N ) 44.627 ( PROT SER 2 H ) 35.701 ( PROT SER 2 CA ) 44.627 ( PROT SER 2 CB ) 35.701 ( PROT SER 2 OG ) 35.701 ( PROT SER 2 HG ) 35.701 ( PROT SER 2 C ) 44.627 ( PROT SER 2 O ) 44.627 ( PROT GLU 3 N ) 44.627 ( PROT GLU 3 H ) 35.701 ( PROT GLU 3 CA ) 44.627 ( PROT GLU 3 CB ) 35.701 ( PROT GLU 3 CG ) 35.701 ( PROT GLU 3 CD ) 35.701 ( PROT GLU 3 OE1 ) 35.701 ( PROT GLU 3 OE2 ) 35.701 ( PROT GLU 3 C ) 44.627 ( PROT GLU 3 O ) 44.627 ( PROT PRO 4 N ) 44.627 ( PROT PRO 4 CD ) 35.701 ( PROT PRO 4 CA ) 44.627 ( PROT PRO 4 CB ) 35.701 ( PROT PRO 4 CG ) 35.701 ( PROT PRO 4 C ) 44.627 ( PROT PRO 4 O ) 44.627 ( PROT ALA 5 N ) 44.627 ( PROT ALA 5 H ) 35.701 ( PROT ALA 5 CA ) 44.627 ( PROT ALA 5 CB ) 35.701 ( PROT ALA 5 C ) 44.627 ( PROT ALA 5 O ) 44.627 ( PROT VAL 6 N ) 44.627 ( PROT VAL 6 H ) 35.701 ( PROT VAL 6 CA ) 44.627 ( PROT VAL 6 CB ) 35.701 ( PROT VAL 6 CG1 ) 35.701 ( PROT VAL 6 CG2 ) 35.701 ( PROT VAL 6 C ) 44.627 ( PROT VAL 6 O ) 44.627 ( PROT TYR 7 N ) 44.627 ( PROT TYR 7 H ) 35.701 ( PROT TYR 7 CA ) 44.627 ( PROT TYR 7 CB ) 35.701 ( PROT TYR 7 CG ) 35.701 ( PROT TYR 7 CD1 ) 35.701 ( PROT TYR 7 CE1 ) 35.701 ( PROT TYR 7 CD2 ) 35.701 ( PROT TYR 7 CE2 ) 35.701 ( PROT TYR 7 CZ ) 35.701 ( PROT TYR 7 OH ) 35.701 ( PROT TYR 7 HH ) 35.701 ( PROT TYR 7 C ) 44.627 ( PROT TYR 7 O ) 44.627 ( PROT PHE 8 N ) 44.627 ( PROT PHE 8 H ) 35.701 ( PROT PHE 8 CA ) 44.627 ( PROT PHE 8 CB ) 35.701 ( PROT PHE 8 CG ) 35.701 ( PROT PHE 8 CD1 ) 35.701 ( PROT PHE 8 CD2 ) 35.701 ( PROT PHE 8 CE1 ) 35.701 ( PROT PHE 8 CE2 ) 35.701 ( PROT PHE 8 CZ ) 35.701 ( PROT PHE 8 C ) 44.627 ( PROT PHE 8 O ) 44.627 ( PROT LYS 9 N ) 44.627 ( PROT LYS 9 H ) 35.701 ( PROT LYS 9 CA ) 44.627 ( PROT LYS 9 CB ) 35.701 ( PROT LYS 9 CG ) 35.701 ( PROT LYS 9 CD ) 35.701 ( PROT LYS 9 CE ) 35.701 ( PROT LYS 9 NZ ) 35.701 ( PROT LYS 9 HZ1 ) 35.701 ( PROT LYS 9 HZ2 ) 35.701 ( PROT LYS 9 HZ3 ) 35.701 ( PROT LYS 9 C ) 44.627 ( PROT LYS 9 O ) 44.627 ( PROT GLU 10 N ) 44.627 ( PROT GLU 10 H ) 35.701 ( PROT GLU 10 CA ) 44.627 ( PROT GLU 10 CB ) 35.701 ( PROT GLU 10 CG ) 35.701 ( PROT GLU 10 CD ) 35.701 ( PROT GLU 10 OE1 ) 35.701 ( PROT GLU 10 OE2 ) 35.701 ( PROT GLU 10 C ) 44.627 ( PROT GLU 10 O ) 44.627 ( PROT GLN 11 N ) 44.627 ( PROT GLN 11 H ) 35.701 ( PROT GLN 11 CA ) 44.627 ( PROT GLN 11 CB ) 35.701 ( PROT GLN 11 CG ) 35.701 ( PROT GLN 11 CD ) 35.701 ( PROT GLN 11 OE1 ) 35.701 ( PROT GLN 11 NE2 ) 35.701 ( PROT GLN 11 HE21 ) 35.701 ( PROT GLN 11 HE22 ) 35.701 ( PROT GLN 11 C ) 44.627 ( PROT GLN 11 O ) 44.627 ( PROT PHE 12 N ) 44.627 ( PROT PHE 12 H ) 35.701 ( PROT PHE 12 CA ) 44.627 ( PROT PHE 12 CB ) 35.701 ( PROT PHE 12 CG ) 35.701 ( PROT PHE 12 CD1 ) 35.701 ( PROT PHE 12 CD2 ) 35.701 ( PROT PHE 12 CE1 ) 35.701 ( PROT PHE 12 CE2 ) 35.701 ( PROT PHE 12 CZ ) 35.701 ( PROT PHE 12 C ) 44.627 ( PROT PHE 12 O ) 44.627 ( PROT LEU 13 N ) 44.627 ( PROT LEU 13 H ) 35.701 ( PROT LEU 13 CA ) 44.627 ( PROT LEU 13 CB ) 35.701 ( PROT LEU 13 CG ) 35.701 ( PROT LEU 13 CD1 ) 35.701 ( PROT LEU 13 CD2 ) 35.701 ( PROT LEU 13 C ) 44.627 ( PROT LEU 13 O ) 44.627 ( PROT ASP 14 N ) 44.627 ( PROT ASP 14 H ) 35.701 ( PROT ASP 14 CA ) 44.627 ( PROT ASP 14 CB ) 35.701 ( PROT ASP 14 CG ) 35.701 ( PROT ASP 14 OD1 ) 35.701 ( PROT ASP 14 OD2 ) 35.701 ( PROT ASP 14 C ) 44.627 ( PROT ASP 14 O ) 44.627 ( PROT GLY 15 N ) 44.627 ( PROT GLY 15 H ) 35.701 ( PROT GLY 15 CA ) 44.627 ( PROT GLY 15 C ) 44.627 ( PROT GLY 15 O ) 44.627 ( PROT ASP 16 N ) 44.627 ( PROT ASP 16 H ) 35.701 ( PROT ASP 16 CA ) 44.627 ( PROT ASP 16 CB ) 35.701 ( PROT ASP 16 CG ) 35.701 ( PROT ASP 16 OD1 ) 35.701 ( PROT ASP 16 OD2 ) 35.701 ( PROT ASP 16 C ) 44.627 ( PROT ASP 16 O ) 44.627 ( PROT GLY 17 N ) 44.627 ( PROT GLY 17 H ) 35.701 ( PROT GLY 17 CA ) 44.627 ( PROT GLY 17 C ) 44.627 ( PROT GLY 17 O ) 44.627 ( PROT TRP 18 N ) 44.627 ( PROT TRP 18 H ) 35.701 ( PROT TRP 18 CA ) 44.627 ( PROT TRP 18 CB ) 35.701 ( PROT TRP 18 CG ) 35.701 ( PROT TRP 18 CD2 ) 35.701 ( PROT TRP 18 CE2 ) 35.701 ( PROT TRP 18 CE3 ) 35.701 ( PROT TRP 18 CD1 ) 35.701 ( PROT TRP 18 NE1 ) 35.701 ( PROT TRP 18 HE1 ) 35.701 ( PROT TRP 18 CZ2 ) 35.701 ( PROT TRP 18 CZ3 ) 35.701 ( PROT TRP 18 CH2 ) 35.701 ( PROT TRP 18 C ) 44.627 ( PROT TRP 18 O ) 44.627 ( PROT THR 19 N ) 44.627 ( PROT THR 19 H ) 35.701 ( PROT THR 19 CA ) 44.627 ( PROT THR 19 CB ) 35.701 ( PROT THR 19 OG1 ) 35.701 ( PROT THR 19 HG1 ) 35.701 ( PROT THR 19 CG2 ) 35.701 ( PROT THR 19 C ) 44.627 ( PROT THR 19 O ) 44.627 ( PROT SER 20 N ) 44.627 ( PROT SER 20 H ) 35.701 ( PROT SER 20 CA ) 44.627 ( PROT SER 20 CB ) 35.701 ( PROT SER 20 OG ) 35.701 ( PROT SER 20 HG ) 35.701 ( PROT SER 20 C ) 44.627 ( PROT SER 20 O ) 44.627 ( PROT ARG 21 N ) 44.627 ( PROT ARG 21 H ) 35.701 ( PROT ARG 21 CA ) 44.627 ( PROT ARG 21 CB ) 35.701 ( PROT ARG 21 CG ) 35.701 ( PROT ARG 21 CD ) 35.701 ( PROT ARG 21 NE ) 35.701 ( PROT ARG 21 HE ) 35.701 ( PROT ARG 21 CZ ) 35.701 ( PROT ARG 21 NH1 ) 35.701 ( PROT ARG 21 HH11 ) 35.701 ( PROT ARG 21 HH12 ) 35.701 ( PROT ARG 21 NH2 ) 35.701 ( PROT ARG 21 HH21 ) 35.701 ( PROT ARG 21 HH22 ) 35.701 ( PROT ARG 21 C ) 44.627 ( PROT ARG 21 O ) 44.627 ( PROT TRP 22 N ) 44.627 ( PROT TRP 22 H ) 35.701 ( PROT TRP 22 CA ) 44.627 ( PROT TRP 22 CB ) 35.701 ( PROT TRP 22 CG ) 35.701 ( PROT TRP 22 CD2 ) 35.701 ( PROT TRP 22 CE2 ) 35.701 ( PROT TRP 22 CE3 ) 35.701 ( PROT TRP 22 CD1 ) 35.701 ( PROT TRP 22 NE1 ) 35.701 ( PROT TRP 22 HE1 ) 35.701 ( PROT TRP 22 CZ2 ) 35.701 ( PROT TRP 22 CZ3 ) 35.701 ( PROT TRP 22 CH2 ) 35.701 ( PROT TRP 22 C ) 44.627 ( PROT TRP 22 O ) 44.627 ( PROT ILE 23 N ) 44.627 ( PROT ILE 23 H ) 35.701 ( PROT ILE 23 CA ) 44.627 ( PROT ILE 23 CB ) 35.701 ( PROT ILE 23 CG2 ) 35.701 ( PROT ILE 23 CG1 ) 35.701 ( PROT ILE 23 CD ) 35.701 ( PROT ILE 23 C ) 44.627 ( PROT ILE 23 O ) 44.627 ( PROT GLU 24 N ) 44.627 ( PROT GLU 24 H ) 35.701 ( PROT GLU 24 CA ) 44.627 ( PROT GLU 24 CB ) 35.701 ( PROT GLU 24 CG ) 35.701 ( PROT GLU 24 CD ) 35.701 ( PROT GLU 24 OE1 ) 35.701 ( PROT GLU 24 OE2 ) 35.701 ( PROT GLU 24 C ) 44.627 ( PROT GLU 24 O ) 44.627 ( PROT SER 25 N ) 44.627 ( PROT SER 25 H ) 35.701 ( PROT SER 25 CA ) 44.627 ( PROT SER 25 CB ) 35.701 ( PROT SER 25 OG ) 35.701 ( PROT SER 25 HG ) 35.701 ( PROT SER 25 C ) 44.627 ( PROT SER 25 O ) 44.627 ( PROT LYS 26 N ) 44.627 ( PROT LYS 26 H ) 35.701 ( PROT LYS 26 CA ) 44.627 ( PROT LYS 26 CB ) 35.701 ( PROT LYS 26 CG ) 35.701 ( PROT LYS 26 CD ) 35.701 ( PROT LYS 26 CE ) 35.701 ( PROT LYS 26 NZ ) 35.701 ( PROT LYS 26 HZ1 ) 35.701 ( PROT LYS 26 HZ2 ) 35.701 ( PROT LYS 26 HZ3 ) 35.701 ( PROT LYS 26 C ) 44.627 ( PROT LYS 26 O ) 44.627 ( PROT HIS 27 N ) 44.627 ( PROT HIS 27 H ) 35.701 ( PROT HIS 27 CA ) 44.627 ( PROT HIS 27 CB ) 35.701 ( PROT HIS 27 CG ) 35.701 ( PROT HIS 27 ND1 ) 35.701 ( PROT HIS 27 HD1 ) 35.701 ( PROT HIS 27 CD2 ) 35.701 ( PROT HIS 27 NE2 ) 35.701 ( PROT HIS 27 CE1 ) 35.701 ( PROT HIS 27 C ) 44.627 ( PROT HIS 27 O ) 44.627 ( PROT LYS 28 N ) 44.627 ( PROT LYS 28 H ) 35.701 ( PROT LYS 28 CA ) 44.627 ( PROT LYS 28 CB ) 35.701 ( PROT LYS 28 CG ) 35.701 ( PROT LYS 28 CD ) 35.701 ( PROT LYS 28 CE ) 35.701 ( PROT LYS 28 NZ ) 35.701 ( PROT LYS 28 HZ1 ) 35.701 ( PROT LYS 28 HZ2 ) 35.701 ( PROT LYS 28 HZ3 ) 35.701 ( PROT LYS 28 C ) 44.627 ( PROT LYS 28 O ) 44.627 ( PROT SER 29 N ) 44.627 ( PROT SER 29 H ) 35.701 ( PROT SER 29 CA ) 44.627 ( PROT SER 29 CB ) 35.701 ( PROT SER 29 OG ) 35.701 ( PROT SER 29 HG ) 35.701 ( PROT SER 29 C ) 44.627 ( PROT SER 29 O ) 44.627 ( PROT ASP 30 N ) 44.627 ( PROT ASP 30 H ) 35.701 ( PROT ASP 30 CA ) 44.627 ( PROT ASP 30 CB ) 35.701 ( PROT ASP 30 CG ) 35.701 ( PROT ASP 30 OD1 ) 35.701 ( PROT ASP 30 OD2 ) 35.701 ( PROT ASP 30 C ) 44.627 ( PROT ASP 30 O ) 44.627 ( PROT PHE 31 N ) 44.627 ( PROT PHE 31 H ) 35.701 ( PROT PHE 31 CA ) 44.627 ( PROT PHE 31 CB ) 35.701 ( PROT PHE 31 CG ) 35.701 ( PROT PHE 31 CD1 ) 35.701 ( PROT PHE 31 CD2 ) 35.701 ( PROT PHE 31 CE1 ) 35.701 ( PROT PHE 31 CE2 ) 35.701 ( PROT PHE 31 CZ ) 35.701 ( PROT PHE 31 C ) 44.627 ( PROT PHE 31 O ) 44.627 ( PROT GLY 32 N ) 44.627 ( PROT GLY 32 H ) 35.701 ( PROT GLY 32 CA ) 44.627 ( PROT GLY 32 C ) 44.627 ( PROT GLY 32 O ) 44.627 ( PROT LYS 33 N ) 44.627 ( PROT LYS 33 H ) 35.701 ( PROT LYS 33 CA ) 44.627 ( PROT LYS 33 CB ) 35.701 ( PROT LYS 33 CG ) 35.701 ( PROT LYS 33 CD ) 35.701 ( PROT LYS 33 CE ) 35.701 ( PROT LYS 33 NZ ) 35.701 ( PROT LYS 33 HZ1 ) 35.701 ( PROT LYS 33 HZ2 ) 35.701 ( PROT LYS 33 HZ3 ) 35.701 ( PROT LYS 33 C ) 44.627 ( PROT LYS 33 O ) 44.627 ( PROT PHE 34 N ) 44.627 ( PROT PHE 34 H ) 35.701 ( PROT PHE 34 CA ) 44.627 ( PROT PHE 34 CB ) 35.701 ( PROT PHE 34 CG ) 35.701 ( PROT PHE 34 CD1 ) 35.701 ( PROT PHE 34 CD2 ) 35.701 ( PROT PHE 34 CE1 ) 35.701 ( PROT PHE 34 CE2 ) 35.701 ( PROT PHE 34 CZ ) 35.701 ( PROT PHE 34 C ) 44.627 ( PROT PHE 34 O ) 44.627 ( PROT VAL 35 N ) 44.627 ( PROT VAL 35 H ) 35.701 ( PROT VAL 35 CA ) 44.627 ( PROT VAL 35 CB ) 35.701 ( PROT VAL 35 CG1 ) 35.701 ( PROT VAL 35 CG2 ) 35.701 ( PROT VAL 35 C ) 44.627 ( PROT VAL 35 O ) 44.627 ( PROT LEU 36 N ) 44.627 ( PROT LEU 36 H ) 35.701 ( PROT LEU 36 CA ) 44.627 ( PROT LEU 36 CB ) 35.701 ( PROT LEU 36 CG ) 35.701 ( PROT LEU 36 CD1 ) 35.701 ( PROT LEU 36 CD2 ) 35.701 ( PROT LEU 36 C ) 44.627 ( PROT LEU 36 O ) 44.627 ( PROT SER 37 N ) 44.627 ( PROT SER 37 H ) 35.701 ( PROT SER 37 CA ) 44.627 ( PROT SER 37 CB ) 35.701 ( PROT SER 37 OG ) 35.701 ( PROT SER 37 HG ) 35.701 ( PROT SER 37 C ) 44.627 ( PROT SER 37 O ) 44.627 ( PROT SER 38 N ) 44.627 ( PROT SER 38 H ) 35.701 ( PROT SER 38 CA ) 44.627 ( PROT SER 38 CB ) 35.701 ( PROT SER 38 OG ) 35.701 ( PROT SER 38 HG ) 35.701 ( PROT SER 38 C ) 44.627 ( PROT SER 38 O ) 44.627 ( PROT GLY 39 N ) 44.627 ( PROT GLY 39 H ) 35.701 ( PROT GLY 39 CA ) 44.627 ( PROT GLY 39 C ) 44.627 ( PROT GLY 39 O ) 44.627 ( PROT LYS 40 N ) 44.627 ( PROT LYS 40 H ) 35.701 ( PROT LYS 40 CA ) 44.627 ( PROT LYS 40 CB ) 35.701 ( PROT LYS 40 CG ) 35.701 ( PROT LYS 40 CD ) 35.701 ( PROT LYS 40 CE ) 35.701 ( PROT LYS 40 NZ ) 35.701 ( PROT LYS 40 HZ1 ) 35.701 ( PROT LYS 40 HZ2 ) 35.701 ( PROT LYS 40 HZ3 ) 35.701 ( PROT LYS 40 C ) 44.627 ( PROT LYS 40 O ) 44.627 ( PROT PHE 41 N ) 44.627 ( PROT PHE 41 H ) 35.701 ( PROT PHE 41 CA ) 44.627 ( PROT PHE 41 CB ) 35.701 ( PROT PHE 41 CG ) 35.701 ( PROT PHE 41 CD1 ) 35.701 ( PROT PHE 41 CD2 ) 35.701 ( PROT PHE 41 CE1 ) 35.701 ( PROT PHE 41 CE2 ) 35.701 ( PROT PHE 41 CZ ) 35.701 ( PROT PHE 41 C ) 44.627 ( PROT PHE 41 O ) 44.627 ( PROT TYR 42 N ) 44.627 ( PROT TYR 42 H ) 35.701 ( PROT TYR 42 CA ) 44.627 ( PROT TYR 42 CB ) 35.701 ( PROT TYR 42 CG ) 35.701 ( PROT TYR 42 CD1 ) 35.701 ( PROT TYR 42 CE1 ) 35.701 ( PROT TYR 42 CD2 ) 35.701 ( PROT TYR 42 CE2 ) 35.701 ( PROT TYR 42 CZ ) 35.701 ( PROT TYR 42 OH ) 35.701 ( PROT TYR 42 HH ) 35.701 ( PROT TYR 42 C ) 44.627 ( PROT TYR 42 O ) 44.627 ( PROT GLY 43 N ) 44.627 ( PROT GLY 43 H ) 35.701 ( PROT GLY 43 CA ) 44.627 ( PROT GLY 43 C ) 44.627 ( PROT GLY 43 O ) 44.627 ( PROT ASP 44 N ) 44.627 ( PROT ASP 44 H ) 35.701 ( PROT ASP 44 CA ) 44.627 ( PROT ASP 44 CB ) 35.701 ( PROT ASP 44 CG ) 35.701 ( PROT ASP 44 OD1 ) 35.701 ( PROT ASP 44 OD2 ) 35.701 ( PROT ASP 44 C ) 44.627 ( PROT ASP 44 O ) 44.627 ( PROT GLU 45 N ) 44.627 ( PROT GLU 45 H ) 35.701 ( PROT GLU 45 CA ) 44.627 ( PROT GLU 45 CB ) 35.701 ( PROT GLU 45 CG ) 35.701 ( PROT GLU 45 CD ) 35.701 ( PROT GLU 45 OE1 ) 35.701 ( PROT GLU 45 OE2 ) 35.701 ( PROT GLU 45 C ) 44.627 ( PROT GLU 45 O ) 44.627 ( PROT GLU 46 N ) 44.627 ( PROT GLU 46 H ) 35.701 ( PROT GLU 46 CA ) 44.627 ( PROT GLU 46 CB ) 35.701 ( PROT GLU 46 CG ) 35.701 ( PROT GLU 46 CD ) 35.701 ( PROT GLU 46 OE1 ) 35.701 ( PROT GLU 46 OE2 ) 35.701 ( PROT GLU 46 C ) 44.627 ( PROT GLU 46 O ) 44.627 ( PROT LYS 47 N ) 44.627 ( PROT LYS 47 H ) 35.701 ( PROT LYS 47 CA ) 44.627 ( PROT LYS 47 CB ) 35.701 ( PROT LYS 47 CG ) 35.701 ( PROT LYS 47 CD ) 35.701 ( PROT LYS 47 CE ) 35.701 ( PROT LYS 47 NZ ) 35.701 ( PROT LYS 47 HZ1 ) 35.701 ( PROT LYS 47 HZ2 ) 35.701 ( PROT LYS 47 HZ3 ) 35.701 ( PROT LYS 47 C ) 44.627 ( PROT LYS 47 O ) 44.627 ( PROT ASP 48 N ) 44.627 ( PROT ASP 48 H ) 35.701 ( PROT ASP 48 CA ) 44.627 ( PROT ASP 48 CB ) 35.701 ( PROT ASP 48 CG ) 35.701 ( PROT ASP 48 OD1 ) 35.701 ( PROT ASP 48 OD2 ) 35.701 ( PROT ASP 48 C ) 44.627 ( PROT ASP 48 O ) 44.627 ( PROT LYS 49 N ) 44.627 ( PROT LYS 49 H ) 35.701 ( PROT LYS 49 CA ) 44.627 ( PROT LYS 49 CB ) 35.701 ( PROT LYS 49 CG ) 35.701 ( PROT LYS 49 CD ) 35.701 ( PROT LYS 49 CE ) 35.701 ( PROT LYS 49 NZ ) 35.701 ( PROT LYS 49 HZ1 ) 35.701 ( PROT LYS 49 HZ2 ) 35.701 ( PROT LYS 49 HZ3 ) 35.701 ( PROT LYS 49 C ) 44.627 ( PROT LYS 49 O ) 44.627 ( PROT GLY 50 N ) 44.627 ( PROT GLY 50 H ) 35.701 ( PROT GLY 50 CA ) 44.627 ( PROT GLY 50 C ) 44.627 ( PROT GLY 50 O ) 44.627 ( PROT LEU 51 N ) 44.627 ( PROT LEU 51 H ) 35.701 ( PROT LEU 51 CA ) 44.627 ( PROT LEU 51 CB ) 35.701 ( PROT LEU 51 CG ) 35.701 ( PROT LEU 51 CD1 ) 35.701 ( PROT LEU 51 CD2 ) 35.701 ( PROT LEU 51 C ) 44.627 ( PROT LEU 51 O ) 44.627 ( PROT GLN 52 N ) 44.627 ( PROT GLN 52 H ) 35.701 ( PROT GLN 52 CA ) 44.627 ( PROT GLN 52 CB ) 35.701 ( PROT GLN 52 CG ) 35.701 ( PROT GLN 52 CD ) 35.701 ( PROT GLN 52 OE1 ) 35.701 ( PROT GLN 52 NE2 ) 35.701 ( PROT GLN 52 HE21 ) 35.701 ( PROT GLN 52 HE22 ) 35.701 ( PROT GLN 52 C ) 44.627 ( PROT GLN 52 O ) 44.627 ( PROT THR 53 N ) 44.627 ( PROT THR 53 H ) 35.701 ( PROT THR 53 CA ) 44.627 ( PROT THR 53 CB ) 35.701 ( PROT THR 53 OG1 ) 35.701 ( PROT THR 53 HG1 ) 35.701 ( PROT THR 53 CG2 ) 35.701 ( PROT THR 53 C ) 44.627 ( PROT THR 53 O ) 44.627 ( PROT SER 54 N ) 44.627 ( PROT SER 54 H ) 35.701 ( PROT SER 54 CA ) 44.627 ( PROT SER 54 CB ) 35.701 ( PROT SER 54 OG ) 35.701 ( PROT SER 54 HG ) 35.701 ( PROT SER 54 C ) 44.627 ( PROT SER 54 O ) 44.627 ( PROT GLN 55 N ) 44.627 ( PROT GLN 55 H ) 35.701 ( PROT GLN 55 CA ) 44.627 ( PROT GLN 55 CB ) 35.701 ( PROT GLN 55 CG ) 35.701 ( PROT GLN 55 CD ) 35.701 ( PROT GLN 55 OE1 ) 35.701 ( PROT GLN 55 NE2 ) 35.701 ( PROT GLN 55 HE21 ) 35.701 ( PROT GLN 55 HE22 ) 35.701 ( PROT GLN 55 C ) 44.627 ( PROT GLN 55 O ) 44.627 ( PROT ASP 56 N ) 44.627 ( PROT ASP 56 H ) 35.701 ( PROT ASP 56 CA ) 44.627 ( PROT ASP 56 CB ) 35.701 ( PROT ASP 56 CG ) 35.701 ( PROT ASP 56 OD1 ) 35.701 ( PROT ASP 56 OD2 ) 35.701 ( PROT ASP 56 C ) 44.627 ( PROT ASP 56 O ) 44.627 ( PROT ALA 57 N ) 44.627 ( PROT ALA 57 H ) 35.701 ( PROT ALA 57 CA ) 44.627 ( PROT ALA 57 CB ) 35.701 ( PROT ALA 57 C ) 44.627 ( PROT ALA 57 O ) 44.627 ( PROT ARG 58 N ) 44.627 ( PROT ARG 58 H ) 35.701 ( PROT ARG 58 CA ) 44.627 ( PROT ARG 58 CB ) 35.701 ( PROT ARG 58 CG ) 35.701 ( PROT ARG 58 CD ) 35.701 ( PROT ARG 58 NE ) 35.701 ( PROT ARG 58 HE ) 35.701 ( PROT ARG 58 CZ ) 35.701 ( PROT ARG 58 NH1 ) 35.701 ( PROT ARG 58 HH11 ) 35.701 ( PROT ARG 58 HH12 ) 35.701 ( PROT ARG 58 NH2 ) 35.701 ( PROT ARG 58 HH21 ) 35.701 ( PROT ARG 58 HH22 ) 35.701 ( PROT ARG 58 C ) 44.627 ( PROT ARG 58 O ) 44.627 ( PROT PHE 59 N ) 44.627 ( PROT PHE 59 H ) 35.701 ( PROT PHE 59 CA ) 44.627 ( PROT PHE 59 CB ) 35.701 ( PROT PHE 59 CG ) 35.701 ( PROT PHE 59 CD1 ) 35.701 ( PROT PHE 59 CD2 ) 35.701 ( PROT PHE 59 CE1 ) 35.701 ( PROT PHE 59 CE2 ) 35.701 ( PROT PHE 59 CZ ) 35.701 ( PROT PHE 59 C ) 44.627 ( PROT PHE 59 O ) 44.627 ( PROT TYR 60 N ) 44.627 ( PROT TYR 60 H ) 35.701 ( PROT TYR 60 CA ) 44.627 ( PROT TYR 60 CB ) 35.701 ( PROT TYR 60 CG ) 35.701 ( PROT TYR 60 CD1 ) 35.701 ( PROT TYR 60 CE1 ) 35.701 ( PROT TYR 60 CD2 ) 35.701 ( PROT TYR 60 CE2 ) 35.701 ( PROT TYR 60 CZ ) 35.701 ( PROT TYR 60 OH ) 35.701 ( PROT TYR 60 HH ) 35.701 ( PROT TYR 60 C ) 44.627 ( PROT TYR 60 O ) 44.627 ( PROT ALA 61 N ) 44.627 ( PROT ALA 61 H ) 35.701 ( PROT ALA 61 CA ) 44.627 ( PROT ALA 61 CB ) 35.701 ( PROT ALA 61 C ) 44.627 ( PROT ALA 61 O ) 44.627 ( PROT LEU 62 N ) 44.627 ( PROT LEU 62 H ) 35.701 ( PROT LEU 62 CA ) 44.627 ( PROT LEU 62 CB ) 35.701 ( PROT LEU 62 CG ) 35.701 ( PROT LEU 62 CD1 ) 35.701 ( PROT LEU 62 CD2 ) 35.701 ( PROT LEU 62 C ) 44.627 ( PROT LEU 62 O ) 44.627 ( PROT SER 63 N ) 44.627 ( PROT SER 63 H ) 35.701 ( PROT SER 63 CA ) 44.627 ( PROT SER 63 CB ) 35.701 ( PROT SER 63 OG ) 35.701 ( PROT SER 63 HG ) 35.701 ( PROT SER 63 C ) 44.627 ( PROT SER 63 O ) 44.627 ( PROT ALA 64 N ) 44.627 ( PROT ALA 64 H ) 35.701 ( PROT ALA 64 CA ) 44.627 ( PROT ALA 64 CB ) 35.701 ( PROT ALA 64 C ) 44.627 ( PROT ALA 64 O ) 44.627 ( PROT SER 65 N ) 44.627 ( PROT SER 65 H ) 35.701 ( PROT SER 65 CA ) 44.627 ( PROT SER 65 CB ) 35.701 ( PROT SER 65 OG ) 35.701 ( PROT SER 65 HG ) 35.701 ( PROT SER 65 C ) 44.627 ( PROT SER 65 O ) 44.627 ( PROT PHE 66 N ) 44.627 ( PROT PHE 66 H ) 35.701 ( PROT PHE 66 CA ) 44.627 ( PROT PHE 66 CB ) 35.701 ( PROT PHE 66 CG ) 35.701 ( PROT PHE 66 CD1 ) 35.701 ( PROT PHE 66 CD2 ) 35.701 ( PROT PHE 66 CE1 ) 35.701 ( PROT PHE 66 CE2 ) 35.701 ( PROT PHE 66 CZ ) 35.701 ( PROT PHE 66 C ) 44.627 ( PROT PHE 66 O ) 44.627 ( PROT GLU 67 N ) 44.627 ( PROT GLU 67 H ) 35.701 ( PROT GLU 67 CA ) 44.627 ( PROT GLU 67 CB ) 35.701 ( PROT GLU 67 CG ) 35.701 ( PROT GLU 67 CD ) 35.701 ( PROT GLU 67 OE1 ) 35.701 ( PROT GLU 67 OE2 ) 35.701 ( PROT GLU 67 C ) 44.627 ( PROT GLU 67 O ) 44.627 ( PROT PRO 68 N ) 44.627 ( PROT PRO 68 CD ) 35.701 ( PROT PRO 68 CA ) 44.627 ( PROT PRO 68 CB ) 35.701 ( PROT PRO 68 CG ) 35.701 ( PROT PRO 68 C ) 44.627 ( PROT PRO 68 O ) 44.627 ( PROT PHE 69 N ) 44.627 ( PROT PHE 69 H ) 35.701 ( PROT PHE 69 CA ) 44.627 ( PROT PHE 69 CB ) 35.701 ( PROT PHE 69 CG ) 35.701 ( PROT PHE 69 CD1 ) 35.701 ( PROT PHE 69 CD2 ) 35.701 ( PROT PHE 69 CE1 ) 35.701 ( PROT PHE 69 CE2 ) 35.701 ( PROT PHE 69 CZ ) 35.701 ( PROT PHE 69 C ) 44.627 ( PROT PHE 69 O ) 44.627 ( PROT SER 70 N ) 44.627 ( PROT SER 70 H ) 35.701 ( PROT SER 70 CA ) 44.627 ( PROT SER 70 CB ) 35.701 ( PROT SER 70 OG ) 35.701 ( PROT SER 70 HG ) 35.701 ( PROT SER 70 C ) 44.627 ( PROT SER 70 O ) 44.627 ( PROT ASN 71 N ) 44.627 ( PROT ASN 71 H ) 35.701 ( PROT ASN 71 CA ) 44.627 ( PROT ASN 71 CB ) 35.701 ( PROT ASN 71 CG ) 35.701 ( PROT ASN 71 OD1 ) 35.701 ( PROT ASN 71 ND2 ) 35.701 ( PROT ASN 71 HD21 ) 35.701 ( PROT ASN 71 HD22 ) 35.701 ( PROT ASN 71 C ) 44.627 ( PROT ASN 71 O ) 44.627 ( PROT LYS 72 N ) 44.627 ( PROT LYS 72 H ) 35.701 ( PROT LYS 72 CA ) 44.627 ( PROT LYS 72 CB ) 35.701 ( PROT LYS 72 CG ) 35.701 ( PROT LYS 72 CD ) 35.701 ( PROT LYS 72 CE ) 35.701 ( PROT LYS 72 NZ ) 35.701 ( PROT LYS 72 HZ1 ) 35.701 ( PROT LYS 72 HZ2 ) 35.701 ( PROT LYS 72 HZ3 ) 35.701 ( PROT LYS 72 C ) 44.627 ( PROT LYS 72 O ) 44.627 ( PROT GLY 73 N ) 44.627 ( PROT GLY 73 H ) 35.701 ( PROT GLY 73 CA ) 44.627 ( PROT GLY 73 C ) 44.627 ( PROT GLY 73 O ) 44.627 ( PROT GLN 74 N ) 44.627 ( PROT GLN 74 H ) 35.701 ( PROT GLN 74 CA ) 44.627 ( PROT GLN 74 CB ) 35.701 ( PROT GLN 74 CG ) 35.701 ( PROT GLN 74 CD ) 35.701 ( PROT GLN 74 OE1 ) 35.701 ( PROT GLN 74 NE2 ) 35.701 ( PROT GLN 74 HE21 ) 35.701 ( PROT GLN 74 HE22 ) 35.701 ( PROT GLN 74 C ) 44.627 ( PROT GLN 74 O ) 44.627 ( PROT THR 75 N ) 44.627 ( PROT THR 75 H ) 35.701 ( PROT THR 75 CA ) 44.627 ( PROT THR 75 CB ) 35.701 ( PROT THR 75 OG1 ) 35.701 ( PROT THR 75 HG1 ) 35.701 ( PROT THR 75 CG2 ) 35.701 ( PROT THR 75 C ) 44.627 ( PROT THR 75 O ) 44.627 ( PROT LEU 76 N ) 44.627 ( PROT LEU 76 H ) 35.701 ( PROT LEU 76 CA ) 44.627 ( PROT LEU 76 CB ) 35.701 ( PROT LEU 76 CG ) 35.701 ( PROT LEU 76 CD1 ) 35.701 ( PROT LEU 76 CD2 ) 35.701 ( PROT LEU 76 C ) 44.627 ( PROT LEU 76 O ) 44.627 ( PROT VAL 77 N ) 44.627 ( PROT VAL 77 H ) 35.701 ( PROT VAL 77 CA ) 44.627 ( PROT VAL 77 CB ) 35.701 ( PROT VAL 77 CG1 ) 35.701 ( PROT VAL 77 CG2 ) 35.701 ( PROT VAL 77 C ) 44.627 ( PROT VAL 77 O ) 44.627 ( PROT VAL 78 N ) 44.627 ( PROT VAL 78 H ) 35.701 ( PROT VAL 78 CA ) 44.627 ( PROT VAL 78 CB ) 35.701 ( PROT VAL 78 CG1 ) 35.701 ( PROT VAL 78 CG2 ) 35.701 ( PROT VAL 78 C ) 44.627 ( PROT VAL 78 O ) 44.627 ( PROT GLN 79 N ) 44.627 ( PROT GLN 79 H ) 35.701 ( PROT GLN 79 CA ) 44.627 ( PROT GLN 79 CB ) 35.701 ( PROT GLN 79 CG ) 35.701 ( PROT GLN 79 CD ) 35.701 ( PROT GLN 79 OE1 ) 35.701 ( PROT GLN 79 NE2 ) 35.701 ( PROT GLN 79 HE21 ) 35.701 ( PROT GLN 79 HE22 ) 35.701 ( PROT GLN 79 C ) 44.627 ( PROT GLN 79 O ) 44.627 ( PROT PHE 80 N ) 44.627 ( PROT PHE 80 H ) 35.701 ( PROT PHE 80 CA ) 44.627 ( PROT PHE 80 CB ) 35.701 ( PROT PHE 80 CG ) 35.701 ( PROT PHE 80 CD1 ) 35.701 ( PROT PHE 80 CD2 ) 35.701 ( PROT PHE 80 CE1 ) 35.701 ( PROT PHE 80 CE2 ) 35.701 ( PROT PHE 80 CZ ) 35.701 ( PROT PHE 80 C ) 44.627 ( PROT PHE 80 O ) 44.627 ( PROT THR 81 N ) 44.627 ( PROT THR 81 H ) 35.701 ( PROT THR 81 CA ) 44.627 ( PROT THR 81 CB ) 35.701 ( PROT THR 81 OG1 ) 35.701 ( PROT THR 81 HG1 ) 35.701 ( PROT THR 81 CG2 ) 35.701 ( PROT THR 81 C ) 44.627 ( PROT THR 81 O ) 44.627 ( PROT VAL 82 N ) 44.627 ( PROT VAL 82 H ) 35.701 ( PROT VAL 82 CA ) 44.627 ( PROT VAL 82 CB ) 35.701 ( PROT VAL 82 CG1 ) 35.701 ( PROT VAL 82 CG2 ) 35.701 ( PROT VAL 82 C ) 44.627 ( PROT VAL 82 O ) 44.627 ( PROT LYS 83 N ) 44.627 ( PROT LYS 83 H ) 35.701 ( PROT LYS 83 CA ) 44.627 ( PROT LYS 83 CB ) 35.701 ( PROT LYS 83 CG ) 35.701 ( PROT LYS 83 CD ) 35.701 ( PROT LYS 83 CE ) 35.701 ( PROT LYS 83 NZ ) 35.701 ( PROT LYS 83 HZ1 ) 35.701 ( PROT LYS 83 HZ2 ) 35.701 ( PROT LYS 83 HZ3 ) 35.701 ( PROT LYS 83 C ) 44.627 ( PROT LYS 83 O ) 44.627 ( PROT HIS 84 N ) 44.627 ( PROT HIS 84 H ) 35.701 ( PROT HIS 84 CA ) 44.627 ( PROT HIS 84 CB ) 35.701 ( PROT HIS 84 CG ) 35.701 ( PROT HIS 84 ND1 ) 35.701 ( PROT HIS 84 HD1 ) 35.701 ( PROT HIS 84 CD2 ) 35.701 ( PROT HIS 84 NE2 ) 35.701 ( PROT HIS 84 CE1 ) 35.701 ( PROT HIS 84 C ) 44.627 ( PROT HIS 84 O ) 44.627 ( PROT GLU 85 N ) 44.627 ( PROT GLU 85 H ) 35.701 ( PROT GLU 85 CA ) 44.627 ( PROT GLU 85 CB ) 35.701 ( PROT GLU 85 CG ) 35.701 ( PROT GLU 85 CD ) 35.701 ( PROT GLU 85 OE1 ) 35.701 ( PROT GLU 85 OE2 ) 35.701 ( PROT GLU 85 C ) 44.627 ( PROT GLU 85 O ) 44.627 ( PROT GLN 86 N ) 44.627 ( PROT GLN 86 H ) 35.701 ( PROT GLN 86 CA ) 44.627 ( PROT GLN 86 CB ) 35.701 ( PROT GLN 86 CG ) 35.701 ( PROT GLN 86 CD ) 35.701 ( PROT GLN 86 OE1 ) 35.701 ( PROT GLN 86 NE2 ) 35.701 ( PROT GLN 86 HE21 ) 35.701 ( PROT GLN 86 HE22 ) 35.701 ( PROT GLN 86 C ) 44.627 ( PROT GLN 86 O ) 44.627 ( PROT ASN 87 N ) 44.627 ( PROT ASN 87 H ) 35.701 ( PROT ASN 87 CA ) 44.627 ( PROT ASN 87 CB ) 35.701 ( PROT ASN 87 CG ) 35.701 ( PROT ASN 87 OD1 ) 35.701 ( PROT ASN 87 ND2 ) 35.701 ( PROT ASN 87 HD21 ) 35.701 ( PROT ASN 87 HD22 ) 35.701 ( PROT ASN 87 C ) 44.627 ( PROT ASN 87 O ) 44.627 ( PROT ILE 88 N ) 44.627 ( PROT ILE 88 H ) 35.701 ( PROT ILE 88 CA ) 44.627 ( PROT ILE 88 CB ) 35.701 ( PROT ILE 88 CG2 ) 35.701 ( PROT ILE 88 CG1 ) 35.701 ( PROT ILE 88 CD ) 35.701 ( PROT ILE 88 C ) 44.627 ( PROT ILE 88 O ) 44.627 ( PROT ASP 89 N ) 44.627 ( PROT ASP 89 H ) 35.701 ( PROT ASP 89 CA ) 44.627 ( PROT ASP 89 CB ) 35.701 ( PROT ASP 89 CG ) 35.701 ( PROT ASP 89 OD1 ) 35.701 ( PROT ASP 89 OD2 ) 35.701 ( PROT ASP 89 C ) 44.627 ( PROT ASP 89 O ) 44.627 ( PROT CYS 90 N ) 44.627 ( PROT CYS 90 H ) 35.701 ( PROT CYS 90 CA ) 44.627 ( PROT CYS 90 CB ) 35.701 ( PROT CYS 90 SG ) 35.701 ( PROT CYS 90 C ) 44.627 ( PROT CYS 90 O ) 44.627 ( PROT GLY 91 N ) 44.627 ( PROT GLY 91 H ) 35.701 ( PROT GLY 91 CA ) 44.627 ( PROT GLY 91 C ) 44.627 ( PROT GLY 91 O ) 44.627 ( PROT GLY 92 N ) 44.627 ( PROT GLY 92 H ) 35.701 ( PROT GLY 92 CA ) 44.627 ( PROT GLY 92 C ) 44.627 ( PROT GLY 92 O ) 44.627 ( PROT GLY 93 N ) 44.627 ( PROT GLY 93 H ) 35.701 ( PROT GLY 93 CA ) 44.627 ( PROT GLY 93 C ) 44.627 ( PROT GLY 93 O ) 44.627 ( PROT TYR 94 N ) 44.627 ( PROT TYR 94 H ) 35.701 ( PROT TYR 94 CA ) 44.627 ( PROT TYR 94 CB ) 35.701 ( PROT TYR 94 CG ) 35.701 ( PROT TYR 94 CD1 ) 35.701 ( PROT TYR 94 CE1 ) 35.701 ( PROT TYR 94 CD2 ) 35.701 ( PROT TYR 94 CE2 ) 35.701 ( PROT TYR 94 CZ ) 35.701 ( PROT TYR 94 OH ) 35.701 ( PROT TYR 94 HH ) 35.701 ( PROT TYR 94 C ) 44.627 ( PROT TYR 94 O ) 44.627 ( PROT VAL 95 N ) 44.627 ( PROT VAL 95 H ) 35.701 ( PROT VAL 95 CA ) 44.627 ( PROT VAL 95 CB ) 35.701 ( PROT VAL 95 CG1 ) 35.701 ( PROT VAL 95 CG2 ) 35.701 ( PROT VAL 95 C ) 44.627 ( PROT VAL 95 O ) 44.627 ( PROT LYS 96 N ) 44.627 ( PROT LYS 96 H ) 35.701 ( PROT LYS 96 CA ) 44.627 ( PROT LYS 96 CB ) 35.701 ( PROT LYS 96 CG ) 35.701 ( PROT LYS 96 CD ) 35.701 ( PROT LYS 96 CE ) 35.701 ( PROT LYS 96 NZ ) 35.701 ( PROT LYS 96 HZ1 ) 35.701 ( PROT LYS 96 HZ2 ) 35.701 ( PROT LYS 96 HZ3 ) 35.701 ( PROT LYS 96 C ) 44.627 ( PROT LYS 96 O ) 44.627 ( PROT LEU 97 N ) 44.627 ( PROT LEU 97 H ) 35.701 ( PROT LEU 97 CA ) 44.627 ( PROT LEU 97 CB ) 35.701 ( PROT LEU 97 CG ) 35.701 ( PROT LEU 97 CD1 ) 35.701 ( PROT LEU 97 CD2 ) 35.701 ( PROT LEU 97 C ) 44.627 ( PROT LEU 97 O ) 44.627 ( PROT PHE 98 N ) 44.627 ( PROT PHE 98 H ) 35.701 ( PROT PHE 98 CA ) 44.627 ( PROT PHE 98 CB ) 35.701 ( PROT PHE 98 CG ) 35.701 ( PROT PHE 98 CD1 ) 35.701 ( PROT PHE 98 CD2 ) 35.701 ( PROT PHE 98 CE1 ) 35.701 ( PROT PHE 98 CE2 ) 35.701 ( PROT PHE 98 CZ ) 35.701 ( PROT PHE 98 C ) 44.627 ( PROT PHE 98 O ) 44.627 ( PROT PRO 99 N ) 44.627 ( PROT PRO 99 CD ) 35.701 ( PROT PRO 99 CA ) 44.627 ( PROT PRO 99 CB ) 35.701 ( PROT PRO 99 CG ) 35.701 ( PROT PRO 99 C ) 44.627 ( PROT PRO 99 O ) 44.627 ( PROT ASN 100 N ) 44.627 ( PROT ASN 100 H ) 35.701 ( PROT ASN 100 CA ) 44.627 ( PROT ASN 100 CB ) 35.701 ( PROT ASN 100 CG ) 35.701 ( PROT ASN 100 OD1 ) 35.701 ( PROT ASN 100 ND2 ) 35.701 ( PROT ASN 100 HD21 ) 35.701 ( PROT ASN 100 HD22 ) 35.701 ( PROT ASN 100 C ) 44.627 ( PROT ASN 100 O ) 44.627 ( PROT SER 101 N ) 44.627 ( PROT SER 101 H ) 35.701 ( PROT SER 101 CA ) 44.627 ( PROT SER 101 CB ) 35.701 ( PROT SER 101 OG ) 35.701 ( PROT SER 101 HG ) 35.701 ( PROT SER 101 C ) 44.627 ( PROT SER 101 O ) 44.627 ( PROT LEU 102 N ) 44.627 ( PROT LEU 102 H ) 35.701 ( PROT LEU 102 CA ) 44.627 ( PROT LEU 102 CB ) 35.701 ( PROT LEU 102 CG ) 35.701 ( PROT LEU 102 CD1 ) 35.701 ( PROT LEU 102 CD2 ) 35.701 ( PROT LEU 102 C ) 44.627 ( PROT LEU 102 O ) 44.627 ( PROT ASP 103 N ) 44.627 ( PROT ASP 103 H ) 35.701 ( PROT ASP 103 CA ) 44.627 ( PROT ASP 103 CB ) 35.701 ( PROT ASP 103 CG ) 35.701 ( PROT ASP 103 OD1 ) 35.701 ( PROT ASP 103 OD2 ) 35.701 ( PROT ASP 103 C ) 44.627 ( PROT ASP 103 O ) 44.627 ( PROT GLN 104 N ) 44.627 ( PROT GLN 104 H ) 35.701 ( PROT GLN 104 CA ) 44.627 ( PROT GLN 104 CB ) 35.701 ( PROT GLN 104 CG ) 35.701 ( PROT GLN 104 CD ) 35.701 ( PROT GLN 104 OE1 ) 35.701 ( PROT GLN 104 NE2 ) 35.701 ( PROT GLN 104 HE21 ) 35.701 ( PROT GLN 104 HE22 ) 35.701 ( PROT GLN 104 C ) 44.627 ( PROT GLN 104 O ) 44.627 ( PROT THR 105 N ) 44.627 ( PROT THR 105 H ) 35.701 ( PROT THR 105 CA ) 44.627 ( PROT THR 105 CB ) 35.701 ( PROT THR 105 OG1 ) 35.701 ( PROT THR 105 HG1 ) 35.701 ( PROT THR 105 CG2 ) 35.701 ( PROT THR 105 C ) 44.627 ( PROT THR 105 O ) 44.627 ( PROT ASP 106 N ) 44.627 ( PROT ASP 106 H ) 35.701 ( PROT ASP 106 CA ) 44.627 ( PROT ASP 106 CB ) 35.701 ( PROT ASP 106 CG ) 35.701 ( PROT ASP 106 OD1 ) 35.701 ( PROT ASP 106 OD2 ) 35.701 ( PROT ASP 106 C ) 44.627 ( PROT ASP 106 O ) 44.627 ( PROT MET 107 N ) 44.627 ( PROT MET 107 H ) 35.701 ( PROT MET 107 CA ) 44.627 ( PROT MET 107 CB ) 35.701 ( PROT MET 107 CG ) 35.701 ( PROT MET 107 SD ) 35.701 ( PROT MET 107 CE ) 35.701 ( PROT MET 107 C ) 44.627 ( PROT MET 107 O ) 44.627 ( PROT HIS 108 N ) 44.627 ( PROT HIS 108 H ) 35.701 ( PROT HIS 108 CA ) 44.627 ( PROT HIS 108 CB ) 35.701 ( PROT HIS 108 CG ) 35.701 ( PROT HIS 108 ND1 ) 35.701 ( PROT HIS 108 HD1 ) 35.701 ( PROT HIS 108 CD2 ) 35.701 ( PROT HIS 108 NE2 ) 35.701 ( PROT HIS 108 CE1 ) 35.701 ( PROT HIS 108 C ) 44.627 ( PROT HIS 108 O ) 44.627 ( PROT GLY 109 N ) 44.627 ( PROT GLY 109 H ) 35.701 ( PROT GLY 109 CA ) 44.627 ( PROT GLY 109 C ) 44.627 ( PROT GLY 109 O ) 44.627 ( PROT ASP 110 N ) 44.627 ( PROT ASP 110 H ) 35.701 ( PROT ASP 110 CA ) 44.627 ( PROT ASP 110 CB ) 35.701 ( PROT ASP 110 CG ) 35.701 ( PROT ASP 110 OD1 ) 35.701 ( PROT ASP 110 OD2 ) 35.701 ( PROT ASP 110 C ) 44.627 ( PROT ASP 110 O ) 44.627 ( PROT SER 111 N ) 44.627 ( PROT SER 111 H ) 35.701 ( PROT SER 111 CA ) 44.627 ( PROT SER 111 CB ) 35.701 ( PROT SER 111 OG ) 35.701 ( PROT SER 111 HG ) 35.701 ( PROT SER 111 C ) 44.627 ( PROT SER 111 O ) 44.627 ( PROT GLU 112 N ) 44.627 ( PROT GLU 112 H ) 35.701 ( PROT GLU 112 CA ) 44.627 ( PROT GLU 112 CB ) 35.701 ( PROT GLU 112 CG ) 35.701 ( PROT GLU 112 CD ) 35.701 ( PROT GLU 112 OE1 ) 35.701 ( PROT GLU 112 OE2 ) 35.701 ( PROT GLU 112 C ) 44.627 ( PROT GLU 112 O ) 44.627 ( PROT TYR 113 N ) 44.627 ( PROT TYR 113 H ) 35.701 ( PROT TYR 113 CA ) 44.627 ( PROT TYR 113 CB ) 35.701 ( PROT TYR 113 CG ) 35.701 ( PROT TYR 113 CD1 ) 35.701 ( PROT TYR 113 CE1 ) 35.701 ( PROT TYR 113 CD2 ) 35.701 ( PROT TYR 113 CE2 ) 35.701 ( PROT TYR 113 CZ ) 35.701 ( PROT TYR 113 OH ) 35.701 ( PROT TYR 113 HH ) 35.701 ( PROT TYR 113 C ) 44.627 ( PROT TYR 113 O ) 44.627 ( PROT ASN 114 N ) 44.627 ( PROT ASN 114 H ) 35.701 ( PROT ASN 114 CA ) 44.627 ( PROT ASN 114 CB ) 35.701 ( PROT ASN 114 CG ) 35.701 ( PROT ASN 114 OD1 ) 35.701 ( PROT ASN 114 ND2 ) 35.701 ( PROT ASN 114 HD21 ) 35.701 ( PROT ASN 114 HD22 ) 35.701 ( PROT ASN 114 C ) 44.627 ( PROT ASN 114 O ) 44.627 ( PROT ILE 115 N ) 44.627 ( PROT ILE 115 H ) 35.701 ( PROT ILE 115 CA ) 44.627 ( PROT ILE 115 CB ) 35.701 ( PROT ILE 115 CG2 ) 35.701 ( PROT ILE 115 CG1 ) 35.701 ( PROT ILE 115 CD ) 35.701 ( PROT ILE 115 C ) 44.627 ( PROT ILE 115 O ) 44.627 ( PROT MET 116 N ) 44.627 ( PROT MET 116 H ) 35.701 ( PROT MET 116 CA ) 44.627 ( PROT MET 116 CB ) 35.701 ( PROT MET 116 CG ) 35.701 ( PROT MET 116 SD ) 35.701 ( PROT MET 116 CE ) 35.701 ( PROT MET 116 C ) 44.627 ( PROT MET 116 O ) 44.627 ( PROT PHE 117 N ) 44.627 ( PROT PHE 117 H ) 35.701 ( PROT PHE 117 CA ) 44.627 ( PROT PHE 117 CB ) 35.701 ( PROT PHE 117 CG ) 35.701 ( PROT PHE 117 CD1 ) 35.701 ( PROT PHE 117 CD2 ) 35.701 ( PROT PHE 117 CE1 ) 35.701 ( PROT PHE 117 CE2 ) 35.701 ( PROT PHE 117 CZ ) 35.701 ( PROT PHE 117 C ) 44.627 ( PROT PHE 117 O ) 44.627 ( PROT GLY 118 N ) 44.627 ( PROT GLY 118 H ) 35.701 ( PROT GLY 118 CA ) 44.627 ( PROT GLY 118 C ) 44.627 ( PROT GLY 118 O ) 44.627 ( PROT PRO 119 N ) 44.627 ( PROT PRO 119 CD ) 35.701 ( PROT PRO 119 CA ) 44.627 ( PROT PRO 119 CB ) 35.701 ( PROT PRO 119 CG ) 35.701 ( PROT PRO 119 C ) 44.627 ( PROT PRO 119 O ) 44.627 ( PROT ASP 120 N ) 44.627 ( PROT ASP 120 H ) 35.701 ( PROT ASP 120 CA ) 44.627 ( PROT ASP 120 CB ) 35.701 ( PROT ASP 120 CG ) 35.701 ( PROT ASP 120 OD1 ) 35.701 ( PROT ASP 120 OD2 ) 35.701 ( PROT ASP 120 C ) 44.627 ( PROT ASP 120 O ) 44.627 ( PROT ILE 121 N ) 44.627 ( PROT ILE 121 H ) 35.701 ( PROT ILE 121 CA ) 44.627 ( PROT ILE 121 CB ) 35.701 ( PROT ILE 121 CG2 ) 35.701 ( PROT ILE 121 CG1 ) 35.701 ( PROT ILE 121 CD ) 35.701 ( PROT ILE 121 C ) 44.627 ( PROT ILE 121 O ) 44.627 ( PROT CYS 122 N ) 44.627 ( PROT CYS 122 H ) 35.701 ( PROT CYS 122 CA ) 44.627 ( PROT CYS 122 CB ) 35.701 ( PROT CYS 122 SG ) 35.701 ( PROT CYS 122 C ) 44.627 ( PROT CYS 122 O ) 44.627 ( PROT GLY 123 N ) 44.627 ( PROT GLY 123 H ) 35.701 ( PROT GLY 123 CA ) 44.627 ( PROT GLY 123 C ) 44.627 ( PROT GLY 123 O ) 44.627 ( PROT PRO 124 N ) 44.627 ( PROT PRO 124 CD ) 35.701 ( PROT PRO 124 CA ) 44.627 ( PROT PRO 124 CB ) 35.701 ( PROT PRO 124 CG ) 35.701 ( PROT PRO 124 C ) 44.627 ( PROT PRO 124 O ) 44.627 ( PROT GLY 125 N ) 44.627 ( PROT GLY 125 H ) 35.701 ( PROT GLY 125 CA ) 44.627 ( PROT GLY 125 C ) 44.627 ( PROT GLY 125 O ) 44.627 ( PROT THR 126 N ) 44.627 ( PROT THR 126 H ) 35.701 ( PROT THR 126 CA ) 44.627 ( PROT THR 126 CB ) 35.701 ( PROT THR 126 OG1 ) 35.701 ( PROT THR 126 HG1 ) 35.701 ( PROT THR 126 CG2 ) 35.701 ( PROT THR 126 C ) 44.627 ( PROT THR 126 O ) 44.627 ( PROT LYS 127 N ) 44.627 ( PROT LYS 127 H ) 35.701 ( PROT LYS 127 CA ) 44.627 ( PROT LYS 127 CB ) 35.701 ( PROT LYS 127 CG ) 35.701 ( PROT LYS 127 CD ) 35.701 ( PROT LYS 127 CE ) 35.701 ( PROT LYS 127 NZ ) 35.701 ( PROT LYS 127 HZ1 ) 35.701 ( PROT LYS 127 HZ2 ) 35.701 ( PROT LYS 127 HZ3 ) 35.701 ( PROT LYS 127 C ) 44.627 ( PROT LYS 127 O ) 44.627 ( PROT LYS 128 N ) 44.627 ( PROT LYS 128 H ) 35.701 ( PROT LYS 128 CA ) 44.627 ( PROT LYS 128 CB ) 35.701 ( PROT LYS 128 CG ) 35.701 ( PROT LYS 128 CD ) 35.701 ( PROT LYS 128 CE ) 35.701 ( PROT LYS 128 NZ ) 35.701 ( PROT LYS 128 HZ1 ) 35.701 ( PROT LYS 128 HZ2 ) 35.701 ( PROT LYS 128 HZ3 ) 35.701 ( PROT LYS 128 C ) 44.627 ( PROT LYS 128 O ) 44.627 ( PROT VAL 129 N ) 44.627 ( PROT VAL 129 H ) 35.701 ( PROT VAL 129 CA ) 44.627 ( PROT VAL 129 CB ) 35.701 ( PROT VAL 129 CG1 ) 35.701 ( PROT VAL 129 CG2 ) 35.701 ( PROT VAL 129 C ) 44.627 ( PROT VAL 129 O ) 44.627 ( PROT HIS 130 N ) 44.627 ( PROT HIS 130 H ) 35.701 ( PROT HIS 130 CA ) 44.627 ( PROT HIS 130 CB ) 35.701 ( PROT HIS 130 CG ) 35.701 ( PROT HIS 130 ND1 ) 35.701 ( PROT HIS 130 HD1 ) 35.701 ( PROT HIS 130 CD2 ) 35.701 ( PROT HIS 130 NE2 ) 35.701 ( PROT HIS 130 CE1 ) 35.701 ( PROT HIS 130 C ) 44.627 ( PROT HIS 130 O ) 44.627 ( PROT VAL 131 N ) 44.627 ( PROT VAL 131 H ) 35.701 ( PROT VAL 131 CA ) 44.627 ( PROT VAL 131 CB ) 35.701 ( PROT VAL 131 CG1 ) 35.701 ( PROT VAL 131 CG2 ) 35.701 ( PROT VAL 131 C ) 44.627 ( PROT VAL 131 O ) 44.627 ( PROT ILE 132 N ) 44.627 ( PROT ILE 132 H ) 35.701 ( PROT ILE 132 CA ) 44.627 ( PROT ILE 132 CB ) 35.701 ( PROT ILE 132 CG2 ) 35.701 ( PROT ILE 132 CG1 ) 35.701 ( PROT ILE 132 CD ) 35.701 ( PROT ILE 132 C ) 44.627 ( PROT ILE 132 O ) 44.627 ( PROT PHE 133 N ) 44.627 ( PROT PHE 133 H ) 35.701 ( PROT PHE 133 CA ) 44.627 ( PROT PHE 133 CB ) 35.701 ( PROT PHE 133 CG ) 35.701 ( PROT PHE 133 CD1 ) 35.701 ( PROT PHE 133 CD2 ) 35.701 ( PROT PHE 133 CE1 ) 35.701 ( PROT PHE 133 CE2 ) 35.701 ( PROT PHE 133 CZ ) 35.701 ( PROT PHE 133 C ) 44.627 ( PROT PHE 133 O ) 44.627 ( PROT ASN 134 N ) 44.627 ( PROT ASN 134 H ) 35.701 ( PROT ASN 134 CA ) 44.627 ( PROT ASN 134 CB ) 35.701 ( PROT ASN 134 CG ) 35.701 ( PROT ASN 134 OD1 ) 35.701 ( PROT ASN 134 ND2 ) 35.701 ( PROT ASN 134 HD21 ) 35.701 ( PROT ASN 134 HD22 ) 35.701 ( PROT ASN 134 C ) 44.627 ( PROT ASN 134 O ) 44.627 ( PROT TYR 135 N ) 44.627 ( PROT TYR 135 H ) 35.701 ( PROT TYR 135 CA ) 44.627 ( PROT TYR 135 CB ) 35.701 ( PROT TYR 135 CG ) 35.701 ( PROT TYR 135 CD1 ) 35.701 ( PROT TYR 135 CE1 ) 35.701 ( PROT TYR 135 CD2 ) 35.701 ( PROT TYR 135 CE2 ) 35.701 ( PROT TYR 135 CZ ) 35.701 ( PROT TYR 135 OH ) 35.701 ( PROT TYR 135 HH ) 35.701 ( PROT TYR 135 C ) 44.627 ( PROT TYR 135 O ) 44.627 ( PROT LYS 136 N ) 44.627 ( PROT LYS 136 H ) 35.701 ( PROT LYS 136 CA ) 44.627 ( PROT LYS 136 CB ) 35.701 ( PROT LYS 136 CG ) 35.701 ( PROT LYS 136 CD ) 35.701 ( PROT LYS 136 CE ) 35.701 ( PROT LYS 136 NZ ) 35.701 ( PROT LYS 136 HZ1 ) 35.701 ( PROT LYS 136 HZ2 ) 35.701 ( PROT LYS 136 HZ3 ) 35.701 ( PROT LYS 136 C ) 44.627 ( PROT LYS 136 O ) 44.627 ( PROT GLY 137 N ) 44.627 ( PROT GLY 137 H ) 35.701 ( PROT GLY 137 CA ) 44.627 ( PROT GLY 137 C ) 44.627 ( PROT GLY 137 O ) 44.627 ( PROT LYS 138 N ) 44.627 ( PROT LYS 138 H ) 35.701 ( PROT LYS 138 CA ) 44.627 ( PROT LYS 138 CB ) 35.701 ( PROT LYS 138 CG ) 35.701 ( PROT LYS 138 CD ) 35.701 ( PROT LYS 138 CE ) 35.701 ( PROT LYS 138 NZ ) 35.701 ( PROT LYS 138 HZ1 ) 35.701 ( PROT LYS 138 HZ2 ) 35.701 ( PROT LYS 138 HZ3 ) 35.701 ( PROT LYS 138 C ) 44.627 ( PROT LYS 138 O ) 44.627 ( PROT ASN 139 N ) 44.627 ( PROT ASN 139 H ) 35.701 ( PROT ASN 139 CA ) 44.627 ( PROT ASN 139 CB ) 35.701 ( PROT ASN 139 CG ) 35.701 ( PROT ASN 139 OD1 ) 35.701 ( PROT ASN 139 ND2 ) 35.701 ( PROT ASN 139 HD21 ) 35.701 ( PROT ASN 139 HD22 ) 35.701 ( PROT ASN 139 C ) 44.627 ( PROT ASN 139 O ) 44.627 ( PROT VAL 140 N ) 44.627 ( PROT VAL 140 H ) 35.701 ( PROT VAL 140 CA ) 44.627 ( PROT VAL 140 CB ) 35.701 ( PROT VAL 140 CG1 ) 35.701 ( PROT VAL 140 CG2 ) 35.701 ( PROT VAL 140 C ) 44.627 ( PROT VAL 140 O ) 44.627 ( PROT LEU 141 N ) 44.627 ( PROT LEU 141 H ) 35.701 ( PROT LEU 141 CA ) 44.627 ( PROT LEU 141 CB ) 35.701 ( PROT LEU 141 CG ) 35.701 ( PROT LEU 141 CD1 ) 35.701 ( PROT LEU 141 CD2 ) 35.701 ( PROT LEU 141 C ) 44.627 ( PROT LEU 141 O ) 44.627 ( PROT ILE 142 N ) 44.627 ( PROT ILE 142 H ) 35.701 ( PROT ILE 142 CA ) 44.627 ( PROT ILE 142 CB ) 35.701 ( PROT ILE 142 CG2 ) 35.701 ( PROT ILE 142 CG1 ) 35.701 ( PROT ILE 142 CD ) 35.701 ( PROT ILE 142 C ) 44.627 ( PROT ILE 142 O ) 44.627 ( PROT ASN 143 N ) 44.627 ( PROT ASN 143 H ) 35.701 ( PROT ASN 143 CA ) 44.627 ( PROT ASN 143 CB ) 35.701 ( PROT ASN 143 CG ) 35.701 ( PROT ASN 143 OD1 ) 35.701 ( PROT ASN 143 ND2 ) 35.701 ( PROT ASN 143 HD21 ) 35.701 ( PROT ASN 143 HD22 ) 35.701 ( PROT ASN 143 C ) 44.627 ( PROT ASN 143 O ) 44.627 ( PROT LYS 144 N ) 44.627 ( PROT LYS 144 H ) 35.701 ( PROT LYS 144 CA ) 44.627 ( PROT LYS 144 CB ) 35.701 ( PROT LYS 144 CG ) 35.701 ( PROT LYS 144 CD ) 35.701 ( PROT LYS 144 CE ) 35.701 ( PROT LYS 144 NZ ) 35.701 ( PROT LYS 144 HZ1 ) 35.701 ( PROT LYS 144 HZ2 ) 35.701 ( PROT LYS 144 HZ3 ) 35.701 ( PROT LYS 144 C ) 44.627 ( PROT LYS 144 O ) 44.627 ( PROT ASP 145 N ) 44.627 ( PROT ASP 145 H ) 35.701 ( PROT ASP 145 CA ) 44.627 ( PROT ASP 145 CB ) 35.701 ( PROT ASP 145 CG ) 35.701 ( PROT ASP 145 OD1 ) 35.701 ( PROT ASP 145 OD2 ) 35.701 ( PROT ASP 145 C ) 44.627 ( PROT ASP 145 O ) 44.627 ( PROT ILE 146 N ) 44.627 ( PROT ILE 146 H ) 35.701 ( PROT ILE 146 CA ) 44.627 ( PROT ILE 146 CB ) 35.701 ( PROT ILE 146 CG2 ) 35.701 ( PROT ILE 146 CG1 ) 35.701 ( PROT ILE 146 CD ) 35.701 ( PROT ILE 146 C ) 44.627 ( PROT ILE 146 O ) 44.627 ( PROT ARG 147 N ) 44.627 ( PROT ARG 147 H ) 35.701 ( PROT ARG 147 CA ) 44.627 ( PROT ARG 147 CB ) 35.701 ( PROT ARG 147 CG ) 35.701 ( PROT ARG 147 CD ) 35.701 ( PROT ARG 147 NE ) 35.701 ( PROT ARG 147 HE ) 35.701 ( PROT ARG 147 CZ ) 35.701 ( PROT ARG 147 NH1 ) 35.701 ( PROT ARG 147 HH11 ) 35.701 ( PROT ARG 147 HH12 ) 35.701 ( PROT ARG 147 NH2 ) 35.701 ( PROT ARG 147 HH21 ) 35.701 ( PROT ARG 147 HH22 ) 35.701 ( PROT ARG 147 C ) 44.627 ( PROT ARG 147 O ) 44.627 ( PROT CYS 148 N ) 44.627 ( PROT CYS 148 H ) 35.701 ( PROT CYS 148 CA ) 44.627 ( PROT CYS 148 CB ) 35.701 ( PROT CYS 148 SG ) 35.701 ( PROT CYS 148 C ) 44.627 ( PROT CYS 148 O ) 44.627 ( PROT LYS 149 N ) 44.627 ( PROT LYS 149 H ) 35.701 ( PROT LYS 149 CA ) 44.627 ( PROT LYS 149 CB ) 35.701 ( PROT LYS 149 CG ) 35.701 ( PROT LYS 149 CD ) 35.701 ( PROT LYS 149 CE ) 35.701 ( PROT LYS 149 NZ ) 35.701 ( PROT LYS 149 HZ1 ) 35.701 ( PROT LYS 149 HZ2 ) 35.701 ( PROT LYS 149 HZ3 ) 35.701 ( PROT LYS 149 C ) 44.627 ( PROT LYS 149 O ) 44.627 ( PROT ASP 150 N ) 44.627 ( PROT ASP 150 H ) 35.701 ( PROT ASP 150 CA ) 44.627 ( PROT ASP 150 CB ) 35.701 ( PROT ASP 150 CG ) 35.701 ( PROT ASP 150 OD1 ) 35.701 ( PROT ASP 150 OD2 ) 35.701 ( PROT ASP 150 C ) 44.627 ( PROT ASP 150 O ) 44.627 ( PROT ASP 151 N ) 44.627 ( PROT ASP 151 H ) 35.701 ( PROT ASP 151 CA ) 44.627 ( PROT ASP 151 CB ) 35.701 ( PROT ASP 151 CG ) 35.701 ( PROT ASP 151 OD1 ) 35.701 ( PROT ASP 151 OD2 ) 35.701 ( PROT ASP 151 C ) 44.627 ( PROT ASP 151 O ) 44.627 ( PROT GLU 152 N ) 44.627 ( PROT GLU 152 H ) 35.701 ( PROT GLU 152 CA ) 44.627 ( PROT GLU 152 CB ) 35.701 ( PROT GLU 152 CG ) 35.701 ( PROT GLU 152 CD ) 35.701 ( PROT GLU 152 OE1 ) 35.701 ( PROT GLU 152 OE2 ) 35.701 ( PROT GLU 152 C ) 44.627 ( PROT GLU 152 O ) 44.627 ( PROT PHE 153 N ) 44.627 ( PROT PHE 153 H ) 35.701 ( PROT PHE 153 CA ) 44.627 ( PROT PHE 153 CB ) 35.701 ( PROT PHE 153 CG ) 35.701 ( PROT PHE 153 CD1 ) 35.701 ( PROT PHE 153 CD2 ) 35.701 ( PROT PHE 153 CE1 ) 35.701 ( PROT PHE 153 CE2 ) 35.701 ( PROT PHE 153 CZ ) 35.701 ( PROT PHE 153 C ) 44.627 ( PROT PHE 153 O ) 44.627 ( PROT THR 154 N ) 44.627 ( PROT THR 154 H ) 35.701 ( PROT THR 154 CA ) 44.627 ( PROT THR 154 CB ) 35.701 ( PROT THR 154 OG1 ) 35.701 ( PROT THR 154 HG1 ) 35.701 ( PROT THR 154 CG2 ) 35.701 ( PROT THR 154 C ) 44.627 ( PROT THR 154 O ) 44.627 ( PROT HIS 155 N ) 44.627 ( PROT HIS 155 H ) 35.701 ( PROT HIS 155 CA ) 44.627 ( PROT HIS 155 CB ) 35.701 ( PROT HIS 155 CG ) 35.701 ( PROT HIS 155 ND1 ) 35.701 ( PROT HIS 155 HD1 ) 35.701 ( PROT HIS 155 CD2 ) 35.701 ( PROT HIS 155 NE2 ) 35.701 ( PROT HIS 155 CE1 ) 35.701 ( PROT HIS 155 C ) 44.627 ( PROT HIS 155 O ) 44.627 ( PROT LEU 156 N ) 44.627 ( PROT LEU 156 H ) 35.701 ( PROT LEU 156 CA ) 44.627 ( PROT LEU 156 CB ) 35.701 ( PROT LEU 156 CG ) 35.701 ( PROT LEU 156 CD1 ) 35.701 ( PROT LEU 156 CD2 ) 35.701 ( PROT LEU 156 C ) 44.627 ( PROT LEU 156 O ) 44.627 ( PROT TYR 157 N ) 44.627 ( PROT TYR 157 H ) 35.701 ( PROT TYR 157 CA ) 44.627 ( PROT TYR 157 CB ) 35.701 ( PROT TYR 157 CG ) 35.701 ( PROT TYR 157 CD1 ) 35.701 ( PROT TYR 157 CE1 ) 35.701 ( PROT TYR 157 CD2 ) 35.701 ( PROT TYR 157 CE2 ) 35.701 ( PROT TYR 157 CZ ) 35.701 ( PROT TYR 157 OH ) 35.701 ( PROT TYR 157 HH ) 35.701 ( PROT TYR 157 C ) 44.627 ( PROT TYR 157 O ) 44.627 ( PROT THR 158 N ) 44.627 ( PROT THR 158 H ) 35.701 ( PROT THR 158 CA ) 44.627 ( PROT THR 158 CB ) 35.701 ( PROT THR 158 OG1 ) 35.701 ( PROT THR 158 HG1 ) 35.701 ( PROT THR 158 CG2 ) 35.701 ( PROT THR 158 C ) 44.627 ( PROT THR 158 O ) 44.627 ( PROT LEU 159 N ) 44.627 ( PROT LEU 159 H ) 35.701 ( PROT LEU 159 CA ) 44.627 ( PROT LEU 159 CB ) 35.701 ( PROT LEU 159 CG ) 35.701 ( PROT LEU 159 CD1 ) 35.701 ( PROT LEU 159 CD2 ) 35.701 ( PROT LEU 159 C ) 44.627 ( PROT LEU 159 O ) 44.627 ( PROT ILE 160 N ) 44.627 ( PROT ILE 160 H ) 35.701 ( PROT ILE 160 CA ) 44.627 ( PROT ILE 160 CB ) 35.701 ( PROT ILE 160 CG2 ) 35.701 ( PROT ILE 160 CG1 ) 35.701 ( PROT ILE 160 CD ) 35.701 ( PROT ILE 160 C ) 44.627 ( PROT ILE 160 O ) 44.627 ( PROT VAL 161 N ) 44.627 ( PROT VAL 161 H ) 35.701 ( PROT VAL 161 CA ) 44.627 ( PROT VAL 161 CB ) 35.701 ( PROT VAL 161 CG1 ) 35.701 ( PROT VAL 161 CG2 ) 35.701 ( PROT VAL 161 C ) 44.627 ( PROT VAL 161 O ) 44.627 ( PROT ARG 162 N ) 44.627 ( PROT ARG 162 H ) 35.701 ( PROT ARG 162 CA ) 44.627 ( PROT ARG 162 CB ) 35.701 ( PROT ARG 162 CG ) 35.701 ( PROT ARG 162 CD ) 35.701 ( PROT ARG 162 NE ) 35.701 ( PROT ARG 162 HE ) 35.701 ( PROT ARG 162 CZ ) 35.701 ( PROT ARG 162 NH1 ) 35.701 ( PROT ARG 162 HH11 ) 35.701 ( PROT ARG 162 HH12 ) 35.701 ( PROT ARG 162 NH2 ) 35.701 ( PROT ARG 162 HH21 ) 35.701 ( PROT ARG 162 HH22 ) 35.701 ( PROT ARG 162 C ) 44.627 ( PROT ARG 162 O ) 44.627 ( PROT PRO 163 N ) 44.627 ( PROT PRO 163 CD ) 35.701 ( PROT PRO 163 CA ) 44.627 ( PROT PRO 163 CB ) 35.701 ( PROT PRO 163 CG ) 35.701 ( PROT PRO 163 C ) 44.627 ( PROT PRO 163 O ) 44.627 ( PROT ASP 164 N ) 44.627 ( PROT ASP 164 H ) 35.701 ( PROT ASP 164 CA ) 44.627 ( PROT ASP 164 CB ) 35.701 ( PROT ASP 164 CG ) 35.701 ( PROT ASP 164 OD1 ) 35.701 ( PROT ASP 164 OD2 ) 35.701 ( PROT ASP 164 C ) 44.627 ( PROT ASP 164 O ) 44.627 ( PROT ASN 165 N ) 44.627 ( PROT ASN 165 H ) 35.701 ( PROT ASN 165 CA ) 44.627 ( PROT ASN 165 CB ) 35.701 ( PROT ASN 165 CG ) 35.701 ( PROT ASN 165 OD1 ) 35.701 ( PROT ASN 165 ND2 ) 35.701 ( PROT ASN 165 HD21 ) 35.701 ( PROT ASN 165 HD22 ) 35.701 ( PROT ASN 165 C ) 44.627 ( PROT ASN 165 O ) 44.627 ( PROT THR 166 N ) 44.627 ( PROT THR 166 H ) 35.701 ( PROT THR 166 CA ) 44.627 ( PROT THR 166 CB ) 35.701 ( PROT THR 166 OG1 ) 35.701 ( PROT THR 166 HG1 ) 35.701 ( PROT THR 166 CG2 ) 35.701 ( PROT THR 166 C ) 44.627 ( PROT THR 166 O ) 44.627 ( PROT TYR 167 N ) 44.627 ( PROT TYR 167 H ) 35.701 ( PROT TYR 167 CA ) 44.627 ( PROT TYR 167 CB ) 35.701 ( PROT TYR 167 CG ) 35.701 ( PROT TYR 167 CD1 ) 35.701 ( PROT TYR 167 CE1 ) 35.701 ( PROT TYR 167 CD2 ) 35.701 ( PROT TYR 167 CE2 ) 35.701 ( PROT TYR 167 CZ ) 35.701 ( PROT TYR 167 OH ) 35.701 ( PROT TYR 167 HH ) 35.701 ( PROT TYR 167 C ) 44.627 ( PROT TYR 167 O ) 44.627 ( PROT GLU 168 N ) 44.627 ( PROT GLU 168 H ) 35.701 ( PROT GLU 168 CA ) 44.627 ( PROT GLU 168 CB ) 35.701 ( PROT GLU 168 CG ) 35.701 ( PROT GLU 168 CD ) 35.701 ( PROT GLU 168 OE1 ) 35.701 ( PROT GLU 168 OE2 ) 35.701 ( PROT GLU 168 C ) 44.627 ( PROT GLU 168 O ) 44.627 ( PROT VAL 169 N ) 44.627 ( PROT VAL 169 H ) 35.701 ( PROT VAL 169 CA ) 44.627 ( PROT VAL 169 CB ) 35.701 ( PROT VAL 169 CG1 ) 35.701 ( PROT VAL 169 CG2 ) 35.701 ( PROT VAL 169 C ) 44.627 ( PROT VAL 169 O ) 44.627 ( PROT LYS 170 N ) 44.627 ( PROT LYS 170 H ) 35.701 ( PROT LYS 170 CA ) 44.627 ( PROT LYS 170 CB ) 35.701 ( PROT LYS 170 CG ) 35.701 ( PROT LYS 170 CD ) 35.701 ( PROT LYS 170 CE ) 35.701 ( PROT LYS 170 NZ ) 35.701 ( PROT LYS 170 HZ1 ) 35.701 ( PROT LYS 170 HZ2 ) 35.701 ( PROT LYS 170 HZ3 ) 35.701 ( PROT LYS 170 C ) 44.627 ( PROT LYS 170 O ) 44.627 ( PROT ILE 171 N ) 44.627 ( PROT ILE 171 H ) 35.701 ( PROT ILE 171 CA ) 44.627 ( PROT ILE 171 CB ) 35.701 ( PROT ILE 171 CG2 ) 35.701 ( PROT ILE 171 CG1 ) 35.701 ( PROT ILE 171 CD ) 35.701 ( PROT ILE 171 C ) 44.627 ( PROT ILE 171 O ) 44.627 ( PROT ASP 172 N ) 44.627 ( PROT ASP 172 H ) 35.701 ( PROT ASP 172 CA ) 44.627 ( PROT ASP 172 CB ) 35.701 ( PROT ASP 172 CG ) 35.701 ( PROT ASP 172 OD1 ) 35.701 ( PROT ASP 172 OD2 ) 35.701 ( PROT ASP 172 C ) 44.627 ( PROT ASP 172 O ) 44.627 ( PROT ASN 173 N ) 44.627 ( PROT ASN 173 H ) 35.701 ( PROT ASN 173 CA ) 44.627 ( PROT ASN 173 CB ) 35.701 ( PROT ASN 173 CG ) 35.701 ( PROT ASN 173 OD1 ) 35.701 ( PROT ASN 173 ND2 ) 35.701 ( PROT ASN 173 HD21 ) 35.701 ( PROT ASN 173 HD22 ) 35.701 ( PROT ASN 173 C ) 44.627 ( PROT ASN 173 O ) 44.627 ( PROT SER 174 N ) 44.627 ( PROT SER 174 H ) 35.701 ( PROT SER 174 CA ) 44.627 ( PROT SER 174 CB ) 35.701 ( PROT SER 174 OG ) 35.701 ( PROT SER 174 HG ) 35.701 ( PROT SER 174 C ) 44.627 ( PROT SER 174 O ) 44.627 ( PROT GLN 175 N ) 44.627 ( PROT GLN 175 H ) 35.701 ( PROT GLN 175 CA ) 44.627 ( PROT GLN 175 CB ) 35.701 ( PROT GLN 175 CG ) 35.701 ( PROT GLN 175 CD ) 35.701 ( PROT GLN 175 OE1 ) 35.701 ( PROT GLN 175 NE2 ) 35.701 ( PROT GLN 175 HE21 ) 35.701 ( PROT GLN 175 HE22 ) 35.701 ( PROT GLN 175 C ) 44.627 ( PROT GLN 175 O ) 44.627 ( PROT VAL 176 N ) 44.627 ( PROT VAL 176 H ) 35.701 ( PROT VAL 176 CA ) 44.627 ( PROT VAL 176 CB ) 35.701 ( PROT VAL 176 CG1 ) 35.701 ( PROT VAL 176 CG2 ) 35.701 ( PROT VAL 176 C ) 44.627 ( PROT VAL 176 O ) 44.627 ( PROT GLU 177 N ) 44.627 ( PROT GLU 177 H ) 35.701 ( PROT GLU 177 CA ) 44.627 ( PROT GLU 177 CB ) 35.701 ( PROT GLU 177 CG ) 35.701 ( PROT GLU 177 CD ) 35.701 ( PROT GLU 177 OE1 ) 35.701 ( PROT GLU 177 OE2 ) 35.701 ( PROT GLU 177 C ) 44.627 ( PROT GLU 177 O ) 44.627 ( PROT SER 178 N ) 44.627 ( PROT SER 178 H ) 35.701 ( PROT SER 178 CA ) 44.627 ( PROT SER 178 CB ) 35.701 ( PROT SER 178 OG ) 35.701 ( PROT SER 178 HG ) 35.701 ( PROT SER 178 C ) 44.627 ( PROT SER 178 O ) 44.627 ( PROT GLY 179 N ) 44.627 ( PROT GLY 179 H ) 35.701 ( PROT GLY 179 CA ) 44.627 ( PROT GLY 179 C ) 44.627 ( PROT GLY 179 O ) 44.627 ( PROT SER 180 N ) 44.627 ( PROT SER 180 H ) 35.701 ( PROT SER 180 CA ) 44.627 ( PROT SER 180 CB ) 35.701 ( PROT SER 180 OG ) 35.701 ( PROT SER 180 HG ) 35.701 ( PROT SER 180 C ) 44.627 ( PROT SER 180 O ) 44.627 ( PROT LEU 181 N ) 44.627 ( PROT LEU 181 H ) 35.701 ( PROT LEU 181 CA ) 44.627 ( PROT LEU 181 CB ) 35.701 ( PROT LEU 181 CG ) 35.701 ( PROT LEU 181 CD1 ) 35.701 ( PROT LEU 181 CD2 ) 35.701 ( PROT LEU 181 C ) 44.627 ( PROT LEU 181 O ) 44.627 ( PROT GLU 182 N ) 44.627 ( PROT GLU 182 H ) 35.701 ( PROT GLU 182 CA ) 44.627 ( PROT GLU 182 CB ) 35.701 ( PROT GLU 182 CG ) 35.701 ( PROT GLU 182 CD ) 35.701 ( PROT GLU 182 OE1 ) 35.701 ( PROT GLU 182 OE2 ) 35.701 ( PROT GLU 182 C ) 44.627 ( PROT GLU 182 O ) 44.627 ( PROT ASP 183 N ) 44.627 ( PROT ASP 183 H ) 35.701 ( PROT ASP 183 CA ) 44.627 ( PROT ASP 183 CB ) 35.701 ( PROT ASP 183 CG ) 35.701 ( PROT ASP 183 OD1 ) 35.701 ( PROT ASP 183 OD2 ) 35.701 ( PROT ASP 183 C ) 44.627 ( PROT ASP 183 O ) 44.627 ( PROT ASP 184 N ) 44.627 ( PROT ASP 184 H ) 35.701 ( PROT ASP 184 CA ) 44.627 ( PROT ASP 184 CB ) 35.701 ( PROT ASP 184 CG ) 35.701 ( PROT ASP 184 OD1 ) 35.701 ( PROT ASP 184 OD2 ) 35.701 ( PROT ASP 184 C ) 44.627 ( PROT ASP 184 O ) 44.627 ( PROT TRP 185 N ) 44.627 ( PROT TRP 185 H ) 35.701 ( PROT TRP 185 CA ) 44.627 ( PROT TRP 185 CB ) 35.701 ( PROT TRP 185 CG ) 35.701 ( PROT TRP 185 CD2 ) 35.701 ( PROT TRP 185 CE2 ) 35.701 ( PROT TRP 185 CE3 ) 35.701 ( PROT TRP 185 CD1 ) 35.701 ( PROT TRP 185 NE1 ) 35.701 ( PROT TRP 185 HE1 ) 35.701 ( PROT TRP 185 CZ2 ) 35.701 ( PROT TRP 185 CZ3 ) 35.701 ( PROT TRP 185 CH2 ) 35.701 ( PROT TRP 185 C ) 44.627 ( PROT TRP 185 O ) 44.627 ( PROT ASP 186 N ) 44.627 ( PROT ASP 186 H ) 35.701 ( PROT ASP 186 CA ) 44.627 ( PROT ASP 186 CB ) 35.701 ( PROT ASP 186 CG ) 35.701 ( PROT ASP 186 OD1 ) 35.701 ( PROT ASP 186 OD2 ) 35.701 ( PROT ASP 186 C ) 44.627 ( PROT ASP 186 O ) 44.627 ( PROT PHE 187 N ) 44.627 ( PROT PHE 187 H ) 35.701 ( PROT PHE 187 CA ) 44.627 ( PROT PHE 187 CB ) 35.701 ( PROT PHE 187 CG ) 35.701 ( PROT PHE 187 CD1 ) 35.701 ( PROT PHE 187 CD2 ) 35.701 ( PROT PHE 187 CE1 ) 35.701 ( PROT PHE 187 CE2 ) 35.701 ( PROT PHE 187 CZ ) 35.701 ( PROT PHE 187 C ) 44.627 ( PROT PHE 187 O ) 44.627 ( PROT PRO 188 N ) 44.627 ( PROT PRO 188 CD ) 35.701 ( PROT PRO 188 CA ) 44.627 ( PROT PRO 188 CB ) 35.701 ( PROT PRO 188 CG ) 35.701 ( PROT PRO 188 C ) 44.627 ( PROT PRO 188 O ) 44.627 ( PROT SER 189 N ) 44.627 ( PROT SER 189 H ) 35.701 ( PROT SER 189 CA ) 44.627 ( PROT SER 189 CB ) 35.701 ( PROT SER 189 OG ) 35.701 ( PROT SER 189 HG ) 35.701 ( PROT SER 189 C ) 44.627 ( PROT SER 189 O ) 44.627 ( PROT ILE 190 N ) 44.627 ( PROT ILE 190 H ) 35.701 ( PROT ILE 190 CA ) 44.627 ( PROT ILE 190 CB ) 35.701 ( PROT ILE 190 CG2 ) 35.701 ( PROT ILE 190 CG1 ) 35.701 ( PROT ILE 190 CD ) 35.701 ( PROT ILE 190 C ) 44.627 ( PROT ILE 190 O ) 44.627 ( PROT TYR 191 N ) 44.627 ( PROT TYR 191 H ) 35.701 ( PROT TYR 191 CA ) 44.627 ( PROT TYR 191 CB ) 35.701 ( PROT TYR 191 CG ) 35.701 ( PROT TYR 191 CD1 ) 35.701 ( PROT TYR 191 CE1 ) 35.701 ( PROT TYR 191 CD2 ) 35.701 ( PROT TYR 191 CE2 ) 35.701 ( PROT TYR 191 CZ ) 35.701 ( PROT TYR 191 OH ) 35.701 ( PROT TYR 191 HH ) 35.701 ( PROT TYR 191 C ) 44.627 ( PROT TYR 191 O ) 44.627 ( PROT ALA 192 N ) 44.627 ( PROT ALA 192 H ) 35.701 ( PROT ALA 192 CA ) 44.627 ( PROT ALA 192 CB ) 35.701 ( PROT ALA 192 C ) 44.627 ( PROT ALA 192 O ) 44.627 ( PROT TYR 193 N ) 44.627 ( PROT TYR 193 H ) 35.701 ( PROT TYR 193 CA ) 44.627 ( PROT TYR 193 CB ) 35.701 ( PROT TYR 193 CG ) 35.701 ( PROT TYR 193 CD1 ) 35.701 ( PROT TYR 193 CE1 ) 35.701 ( PROT TYR 193 CD2 ) 35.701 ( PROT TYR 193 CE2 ) 35.701 ( PROT TYR 193 CZ ) 35.701 ( PROT TYR 193 OH ) 35.701 ( PROT TYR 193 HH ) 35.701 ( PROT TYR 193 C ) 44.627 ( PROT TYR 193 O ) 44.627 ( PROT ASP 194 N ) 44.627 ( PROT ASP 194 H ) 35.701 ( PROT ASP 194 CA ) 44.627 ( PROT ASP 194 CB ) 35.701 ( PROT ASP 194 CG ) 35.701 ( PROT ASP 194 OD1 ) 35.701 ( PROT ASP 194 OD2 ) 35.701 ( PROT ASP 194 C ) 44.627 ( PROT ASP 194 O ) 44.627 ( PROT ASN 195 N ) 44.627 ( PROT ASN 195 H ) 35.701 ( PROT ASN 195 CA ) 44.627 ( PROT ASN 195 CB ) 35.701 ( PROT ASN 195 CG ) 35.701 ( PROT ASN 195 OD1 ) 35.701 ( PROT ASN 195 ND2 ) 35.701 ( PROT ASN 195 HD21 ) 35.701 ( PROT ASN 195 HD22 ) 35.701 ( PROT ASN 195 C ) 44.627 ( PROT ASN 195 O ) 44.627 ( PROT PHE 196 N ) 44.627 ( PROT PHE 196 H ) 35.701 ( PROT PHE 196 CA ) 44.627 ( PROT PHE 196 CB ) 35.701 ( PROT PHE 196 CG ) 35.701 ( PROT PHE 196 CD1 ) 35.701 ( PROT PHE 196 CD2 ) 35.701 ( PROT PHE 196 CE1 ) 35.701 ( PROT PHE 196 CE2 ) 35.701 ( PROT PHE 196 CZ ) 35.701 ( PROT PHE 196 C ) 44.627 ( PROT PHE 196 O ) 44.627 ( PROT GLY 197 N ) 44.627 ( PROT GLY 197 H ) 35.701 ( PROT GLY 197 CA ) 44.627 ( PROT GLY 197 C ) 44.627 ( PROT GLY 197 O ) 44.627 ( PROT VAL 198 N ) 44.627 ( PROT VAL 198 H ) 35.701 ( PROT VAL 198 CA ) 44.627 ( PROT VAL 198 CB ) 35.701 ( PROT VAL 198 CG1 ) 35.701 ( PROT VAL 198 CG2 ) 35.701 ( PROT VAL 198 C ) 44.627 ( PROT VAL 198 O ) 44.627 ( PROT LEU 199 N ) 44.627 ( PROT LEU 199 H ) 35.701 ( PROT LEU 199 CA ) 44.627 ( PROT LEU 199 CB ) 35.701 ( PROT LEU 199 CG ) 35.701 ( PROT LEU 199 CD1 ) 35.701 ( PROT LEU 199 CD2 ) 35.701 ( PROT LEU 199 C ) 44.627 ( PROT LEU 199 O ) 44.627 ( PROT GLY 200 N ) 44.627 ( PROT GLY 200 H ) 35.701 ( PROT GLY 200 CA ) 44.627 ( PROT GLY 200 C ) 44.627 ( PROT GLY 200 O ) 44.627 ( PROT LEU 201 N ) 44.627 ( PROT LEU 201 H ) 35.701 ( PROT LEU 201 CA ) 44.627 ( PROT LEU 201 CB ) 35.701 ( PROT LEU 201 CG ) 35.701 ( PROT LEU 201 CD1 ) 35.701 ( PROT LEU 201 CD2 ) 35.701 ( PROT LEU 201 C ) 44.627 ( PROT LEU 201 O ) 44.627 ( PROT ASP 202 N ) 44.627 ( PROT ASP 202 H ) 35.701 ( PROT ASP 202 CA ) 44.627 ( PROT ASP 202 CB ) 35.701 ( PROT ASP 202 CG ) 35.701 ( PROT ASP 202 OD1 ) 35.701 ( PROT ASP 202 OD2 ) 35.701 ( PROT ASP 202 C ) 44.627 ( PROT ASP 202 O ) 44.627 ( PROT LEU 203 N ) 44.627 ( PROT LEU 203 H ) 35.701 ( PROT LEU 203 CA ) 44.627 ( PROT LEU 203 CB ) 35.701 ( PROT LEU 203 CG ) 35.701 ( PROT LEU 203 CD1 ) 35.701 ( PROT LEU 203 CD2 ) 35.701 ( PROT LEU 203 C ) 44.627 ( PROT LEU 203 O ) 44.627 ( PROT TRP 204 N ) 44.627 ( PROT TRP 204 H ) 35.701 ( PROT TRP 204 CA ) 44.627 ( PROT TRP 204 CB ) 35.701 ( PROT TRP 204 CG ) 35.701 ( PROT TRP 204 CD2 ) 35.701 ( PROT TRP 204 CE2 ) 35.701 ( PROT TRP 204 CE3 ) 35.701 ( PROT TRP 204 CD1 ) 35.701 ( PROT TRP 204 NE1 ) 35.701 ( PROT TRP 204 HE1 ) 35.701 ( PROT TRP 204 CZ2 ) 35.701 ( PROT TRP 204 CZ3 ) 35.701 ( PROT TRP 204 CH2 ) 35.701 ( PROT TRP 204 C ) 44.627 ( PROT TRP 204 O ) 44.627 ( PROT GLN 205 N ) 44.627 ( PROT GLN 205 H ) 35.701 ( PROT GLN 205 CA ) 44.627 ( PROT GLN 205 CB ) 35.701 ( PROT GLN 205 CG ) 35.701 ( PROT GLN 205 CD ) 35.701 ( PROT GLN 205 OE1 ) 35.701 ( PROT GLN 205 NE2 ) 35.701 ( PROT GLN 205 HE21 ) 35.701 ( PROT GLN 205 HE22 ) 35.701 ( PROT GLN 205 C ) 44.627 ( PROT GLN 205 O ) 44.627 ( PROT VAL 206 N ) 44.627 ( PROT VAL 206 H ) 35.701 ( PROT VAL 206 CA ) 44.627 ( PROT VAL 206 CB ) 35.701 ( PROT VAL 206 CG1 ) 35.701 ( PROT VAL 206 CG2 ) 35.701 ( PROT VAL 206 C ) 44.627 ( PROT VAL 206 O ) 44.627 ( PROT LYS 207 N ) 44.627 ( PROT LYS 207 H ) 35.701 ( PROT LYS 207 CA ) 44.627 ( PROT LYS 207 CB ) 35.701 ( PROT LYS 207 CG ) 35.701 ( PROT LYS 207 CD ) 35.701 ( PROT LYS 207 CE ) 35.701 ( PROT LYS 207 NZ ) 35.701 ( PROT LYS 207 HZ1 ) 35.701 ( PROT LYS 207 HZ2 ) 35.701 ( PROT LYS 207 HZ3 ) 35.701 ( PROT LYS 207 C ) 44.627 ( PROT LYS 207 O ) 44.627 ( PROT SER 208 N ) 44.627 ( PROT SER 208 H ) 35.701 ( PROT SER 208 CA ) 44.627 ( PROT SER 208 CB ) 35.701 ( PROT SER 208 OG ) 35.701 ( PROT SER 208 HG ) 35.701 ( PROT SER 208 C ) 44.627 ( PROT SER 208 O ) 44.627 ( PROT GLY 209 N ) 44.627 ( PROT GLY 209 H ) 35.701 ( PROT GLY 209 CA ) 44.627 ( PROT GLY 209 C ) 44.627 ( PROT GLY 209 O ) 44.627 ( PROT THR 210 N ) 44.627 ( PROT THR 210 H ) 35.701 ( PROT THR 210 CA ) 44.627 ( PROT THR 210 CB ) 35.701 ( PROT THR 210 OG1 ) 35.701 ( PROT THR 210 HG1 ) 35.701 ( PROT THR 210 CG2 ) 35.701 ( PROT THR 210 C ) 44.627 ( PROT THR 210 O ) 44.627 ( PROT ILE 211 N ) 44.627 ( PROT ILE 211 H ) 35.701 ( PROT ILE 211 CA ) 44.627 ( PROT ILE 211 CB ) 35.701 ( PROT ILE 211 CG2 ) 35.701 ( PROT ILE 211 CG1 ) 35.701 ( PROT ILE 211 CD ) 35.701 ( PROT ILE 211 C ) 44.627 ( PROT ILE 211 O ) 44.627 ( PROT PHE 212 N ) 44.627 ( PROT PHE 212 H ) 35.701 ( PROT PHE 212 CA ) 44.627 ( PROT PHE 212 CB ) 35.701 ( PROT PHE 212 CG ) 35.701 ( PROT PHE 212 CD1 ) 35.701 ( PROT PHE 212 CD2 ) 35.701 ( PROT PHE 212 CE1 ) 35.701 ( PROT PHE 212 CE2 ) 35.701 ( PROT PHE 212 CZ ) 35.701 ( PROT PHE 212 C ) 44.627 ( PROT PHE 212 O ) 44.627 ( PROT ASP 213 N ) 44.627 ( PROT ASP 213 H ) 35.701 ( PROT ASP 213 CA ) 44.627 ( PROT ASP 213 CB ) 35.701 ( PROT ASP 213 CG ) 35.701 ( PROT ASP 213 OD1 ) 35.701 ( PROT ASP 213 OD2 ) 35.701 ( PROT ASP 213 C ) 44.627 ( PROT ASP 213 O ) 44.627 ( PROT ASN 214 N ) 44.627 ( PROT ASN 214 H ) 35.701 ( PROT ASN 214 CA ) 44.627 ( PROT ASN 214 CB ) 35.701 ( PROT ASN 214 CG ) 35.701 ( PROT ASN 214 OD1 ) 35.701 ( PROT ASN 214 ND2 ) 35.701 ( PROT ASN 214 HD21 ) 35.701 ( PROT ASN 214 HD22 ) 35.701 ( PROT ASN 214 C ) 44.627 ( PROT ASN 214 O ) 44.627 ( PROT PHE 215 N ) 44.627 ( PROT PHE 215 H ) 35.701 ( PROT PHE 215 CA ) 44.627 ( PROT PHE 215 CB ) 35.701 ( PROT PHE 215 CG ) 35.701 ( PROT PHE 215 CD1 ) 35.701 ( PROT PHE 215 CD2 ) 35.701 ( PROT PHE 215 CE1 ) 35.701 ( PROT PHE 215 CE2 ) 35.701 ( PROT PHE 215 CZ ) 35.701 ( PROT PHE 215 C ) 44.627 ( PROT PHE 215 O ) 44.627 ( PROT LEU 216 N ) 44.627 ( PROT LEU 216 H ) 35.701 ( PROT LEU 216 CA ) 44.627 ( PROT LEU 216 CB ) 35.701 ( PROT LEU 216 CG ) 35.701 ( PROT LEU 216 CD1 ) 35.701 ( PROT LEU 216 CD2 ) 35.701 ( PROT LEU 216 C ) 44.627 ( PROT LEU 216 O ) 44.627 ( PROT ILE 217 N ) 44.627 ( PROT ILE 217 H ) 35.701 ( PROT ILE 217 CA ) 44.627 ( PROT ILE 217 CB ) 35.701 ( PROT ILE 217 CG2 ) 35.701 ( PROT ILE 217 CG1 ) 35.701 ( PROT ILE 217 CD ) 35.701 ( PROT ILE 217 C ) 44.627 ( PROT ILE 217 O ) 44.627 ( PROT THR 218 N ) 44.627 ( PROT THR 218 H ) 35.701 ( PROT THR 218 CA ) 44.627 ( PROT THR 218 CB ) 35.701 ( PROT THR 218 OG1 ) 35.701 ( PROT THR 218 HG1 ) 35.701 ( PROT THR 218 CG2 ) 35.701 ( PROT THR 218 C ) 44.627 ( PROT THR 218 O ) 44.627 ( PROT ASN 219 N ) 44.627 ( PROT ASN 219 H ) 35.701 ( PROT ASN 219 CA ) 44.627 ( PROT ASN 219 CB ) 35.701 ( PROT ASN 219 CG ) 35.701 ( PROT ASN 219 OD1 ) 35.701 ( PROT ASN 219 ND2 ) 35.701 ( PROT ASN 219 HD21 ) 35.701 ( PROT ASN 219 HD22 ) 35.701 ( PROT ASN 219 C ) 44.627 ( PROT ASN 219 O ) 44.627 ( PROT ASP 220 N ) 44.627 ( PROT ASP 220 H ) 35.701 ( PROT ASP 220 CA ) 44.627 ( PROT ASP 220 CB ) 35.701 ( PROT ASP 220 CG ) 35.701 ( PROT ASP 220 OD1 ) 35.701 ( PROT ASP 220 OD2 ) 35.701 ( PROT ASP 220 C ) 44.627 ( PROT ASP 220 O ) 44.627 ( PROT GLU 221 N ) 44.627 ( PROT GLU 221 H ) 35.701 ( PROT GLU 221 CA ) 44.627 ( PROT GLU 221 CB ) 35.701 ( PROT GLU 221 CG ) 35.701 ( PROT GLU 221 CD ) 35.701 ( PROT GLU 221 OE1 ) 35.701 ( PROT GLU 221 OE2 ) 35.701 ( PROT GLU 221 C ) 44.627 ( PROT GLU 221 O ) 44.627 ( PROT ALA 222 N ) 44.627 ( PROT ALA 222 H ) 35.701 ( PROT ALA 222 CA ) 44.627 ( PROT ALA 222 CB ) 35.701 ( PROT ALA 222 C ) 44.627 ( PROT ALA 222 O ) 44.627 ( PROT TYR 223 N ) 44.627 ( PROT TYR 223 H ) 35.701 ( PROT TYR 223 CA ) 44.627 ( PROT TYR 223 CB ) 35.701 ( PROT TYR 223 CG ) 35.701 ( PROT TYR 223 CD1 ) 35.701 ( PROT TYR 223 CE1 ) 35.701 ( PROT TYR 223 CD2 ) 35.701 ( PROT TYR 223 CE2 ) 35.701 ( PROT TYR 223 CZ ) 35.701 ( PROT TYR 223 OH ) 35.701 ( PROT TYR 223 HH ) 35.701 ( PROT TYR 223 C ) 44.627 ( PROT TYR 223 O ) 44.627 ( PROT ALA 224 N ) 44.627 ( PROT ALA 224 H ) 35.701 ( PROT ALA 224 CA ) 44.627 ( PROT ALA 224 CB ) 35.701 ( PROT ALA 224 C ) 44.627 ( PROT ALA 224 O ) 44.627 ( PROT GLU 225 N ) 44.627 ( PROT GLU 225 H ) 35.701 ( PROT GLU 225 CA ) 44.627 ( PROT GLU 225 CB ) 35.701 ( PROT GLU 225 CG ) 35.701 ( PROT GLU 225 CD ) 35.701 ( PROT GLU 225 OE1 ) 35.701 ( PROT GLU 225 OE2 ) 35.701 ( PROT GLU 225 C ) 44.627 ( PROT GLU 225 O ) 44.627 ( PROT GLU 226 N ) 44.627 ( PROT GLU 226 H ) 35.701 ( PROT GLU 226 CA ) 44.627 ( PROT GLU 226 CB ) 35.701 ( PROT GLU 226 CG ) 35.701 ( PROT GLU 226 CD ) 35.701 ( PROT GLU 226 OE1 ) 35.701 ( PROT GLU 226 OE2 ) 35.701 ( PROT GLU 226 C ) 44.627 ( PROT GLU 226 O ) 44.627 ( PROT PHE 227 N ) 44.627 ( PROT PHE 227 H ) 35.701 ( PROT PHE 227 CA ) 44.627 ( PROT PHE 227 CB ) 35.701 ( PROT PHE 227 CG ) 35.701 ( PROT PHE 227 CD1 ) 35.701 ( PROT PHE 227 CD2 ) 35.701 ( PROT PHE 227 CE1 ) 35.701 ( PROT PHE 227 CE2 ) 35.701 ( PROT PHE 227 CZ ) 35.701 ( PROT PHE 227 C ) 44.627 ( PROT PHE 227 O ) 44.627 ( PROT GLY 228 N ) 44.627 ( PROT GLY 228 H ) 35.701 ( PROT GLY 228 CA ) 44.627 ( PROT GLY 228 C ) 44.627 ( PROT GLY 228 O ) 44.627 ( PROT ASN 229 N ) 44.627 ( PROT ASN 229 H ) 35.701 ( PROT ASN 229 CA ) 44.627 ( PROT ASN 229 CB ) 35.701 ( PROT ASN 229 CG ) 35.701 ( PROT ASN 229 OD1 ) 35.701 ( PROT ASN 229 ND2 ) 35.701 ( PROT ASN 229 HD21 ) 35.701 ( PROT ASN 229 HD22 ) 35.701 ( PROT ASN 229 C ) 44.627 ( PROT ASN 229 O ) 44.627 ( PROT GLU 230 N ) 44.627 ( PROT GLU 230 H ) 35.701 ( PROT GLU 230 CA ) 44.627 ( PROT GLU 230 CB ) 35.701 ( PROT GLU 230 CG ) 35.701 ( PROT GLU 230 CD ) 35.701 ( PROT GLU 230 OE1 ) 35.701 ( PROT GLU 230 OE2 ) 35.701 ( PROT GLU 230 C ) 44.627 ( PROT GLU 230 O ) 44.627 ( PROT THR 231 N ) 44.627 ( PROT THR 231 H ) 35.701 ( PROT THR 231 CA ) 44.627 ( PROT THR 231 CB ) 35.701 ( PROT THR 231 OG1 ) 35.701 ( PROT THR 231 HG1 ) 35.701 ( PROT THR 231 CG2 ) 35.701 ( PROT THR 231 C ) 44.627 ( PROT THR 231 O ) 44.627 ( PROT TRP 232 N ) 44.627 ( PROT TRP 232 H ) 35.701 ( PROT TRP 232 CA ) 44.627 ( PROT TRP 232 CB ) 35.701 ( PROT TRP 232 CG ) 35.701 ( PROT TRP 232 CD2 ) 35.701 ( PROT TRP 232 CE2 ) 35.701 ( PROT TRP 232 CE3 ) 35.701 ( PROT TRP 232 CD1 ) 35.701 ( PROT TRP 232 NE1 ) 35.701 ( PROT TRP 232 HE1 ) 35.701 ( PROT TRP 232 CZ2 ) 35.701 ( PROT TRP 232 CZ3 ) 35.701 ( PROT TRP 232 CH2 ) 35.701 ( PROT TRP 232 C ) 44.627 ( PROT TRP 232 O ) 44.627 ( PROT GLY 233 N ) 44.627 ( PROT GLY 233 H ) 35.701 ( PROT GLY 233 CA ) 44.627 ( PROT GLY 233 C ) 44.627 ( PROT GLY 233 O ) 44.627 ( PROT VAL 234 N ) 44.627 ( PROT VAL 234 H ) 35.701 ( PROT VAL 234 CA ) 44.627 ( PROT VAL 234 CB ) 35.701 ( PROT VAL 234 CG1 ) 35.701 ( PROT VAL 234 CG2 ) 35.701 ( PROT VAL 234 C ) 44.627 ( PROT VAL 234 O ) 44.627 ( PROT THR 235 N ) 44.627 ( PROT THR 235 H ) 35.701 ( PROT THR 235 CA ) 44.627 ( PROT THR 235 CB ) 35.701 ( PROT THR 235 OG1 ) 35.701 ( PROT THR 235 HG1 ) 35.701 ( PROT THR 235 CG2 ) 35.701 ( PROT THR 235 C ) 44.627 ( PROT THR 235 O ) 44.627 ( PROT LYS 236 N ) 44.627 ( PROT LYS 236 H ) 35.701 ( PROT LYS 236 CA ) 44.627 ( PROT LYS 236 CB ) 35.701 ( PROT LYS 236 CG ) 35.701 ( PROT LYS 236 CD ) 35.701 ( PROT LYS 236 CE ) 35.701 ( PROT LYS 236 NZ ) 35.701 ( PROT LYS 236 HZ1 ) 35.701 ( PROT LYS 236 HZ2 ) 35.701 ( PROT LYS 236 HZ3 ) 35.701 ( PROT LYS 236 C ) 44.627 ( PROT LYS 236 O ) 44.627 ( PROT ALA 237 N ) 44.627 ( PROT ALA 237 H ) 35.701 ( PROT ALA 237 CA ) 44.627 ( PROT ALA 237 CB ) 35.701 ( PROT ALA 237 C ) 44.627 ( PROT ALA 237 O ) 44.627 ( PROT ALA 238 N ) 44.627 ( PROT ALA 238 H ) 35.701 ( PROT ALA 238 CA ) 44.627 ( PROT ALA 238 CB ) 35.701 ( PROT ALA 238 C ) 44.627 ( PROT ALA 238 O ) 44.627 ( PROT GLU 239 N ) 44.627 ( PROT GLU 239 H ) 35.701 ( PROT GLU 239 CA ) 44.627 ( PROT GLU 239 CB ) 35.701 ( PROT GLU 239 CG ) 35.701 ( PROT GLU 239 CD ) 35.701 ( PROT GLU 239 OE1 ) 35.701 ( PROT GLU 239 OE2 ) 35.701 ( PROT GLU 239 C ) 44.627 ( PROT GLU 239 O ) 44.627 ( PROT LYS 240 N ) 44.627 ( PROT LYS 240 H ) 35.701 ( PROT LYS 240 CA ) 44.627 ( PROT LYS 240 CB ) 35.701 ( PROT LYS 240 CG ) 35.701 ( PROT LYS 240 CD ) 35.701 ( PROT LYS 240 CE ) 35.701 ( PROT LYS 240 NZ ) 35.701 ( PROT LYS 240 HZ1 ) 35.701 ( PROT LYS 240 HZ2 ) 35.701 ( PROT LYS 240 HZ3 ) 35.701 ( PROT LYS 240 C ) 44.627 ( PROT LYS 240 O ) 44.627 ( PROT GLN 241 N ) 44.627 ( PROT GLN 241 H ) 35.701 ( PROT GLN 241 CA ) 44.627 ( PROT GLN 241 CB ) 35.701 ( PROT GLN 241 CG ) 35.701 ( PROT GLN 241 CD ) 35.701 ( PROT GLN 241 OE1 ) 35.701 ( PROT GLN 241 NE2 ) 35.701 ( PROT GLN 241 HE21 ) 35.701 ( PROT GLN 241 HE22 ) 35.701 ( PROT GLN 241 C ) 44.627 ( PROT GLN 241 O ) 44.627 ( PROT MET 242 N ) 44.627 ( PROT MET 242 H ) 35.701 ( PROT MET 242 CA ) 44.627 ( PROT MET 242 CB ) 35.701 ( PROT MET 242 CG ) 35.701 ( PROT MET 242 SD ) 35.701 ( PROT MET 242 CE ) 35.701 ( PROT MET 242 C ) 44.627 ( PROT MET 242 O ) 44.627 ( PROT LYS 243 N ) 44.627 ( PROT LYS 243 H ) 35.701 ( PROT LYS 243 CA ) 44.627 ( PROT LYS 243 CB ) 35.701 ( PROT LYS 243 CG ) 35.701 ( PROT LYS 243 CD ) 35.701 ( PROT LYS 243 CE ) 35.701 ( PROT LYS 243 NZ ) 35.701 ( PROT LYS 243 HZ1 ) 35.701 ( PROT LYS 243 HZ2 ) 35.701 ( PROT LYS 243 HZ3 ) 35.701 ( PROT LYS 243 C ) 44.627 ( PROT LYS 243 O ) 44.627 ( PROT ASP 244 N ) 44.627 ( PROT ASP 244 H ) 35.701 ( PROT ASP 244 CA ) 44.627 ( PROT ASP 244 CB ) 35.701 ( PROT ASP 244 CG ) 35.701 ( PROT ASP 244 OD1 ) 35.701 ( PROT ASP 244 OD2 ) 35.701 ( PROT ASP 244 C ) 44.627 ( PROT ASP 244 O ) 44.627 ( PROT LYS 245 N ) 44.627 ( PROT LYS 245 H ) 35.701 ( PROT LYS 245 CA ) 44.627 ( PROT LYS 245 CB ) 35.701 ( PROT LYS 245 CG ) 35.701 ( PROT LYS 245 CD ) 35.701 ( PROT LYS 245 CE ) 35.701 ( PROT LYS 245 NZ ) 35.701 ( PROT LYS 245 HZ1 ) 35.701 ( PROT LYS 245 HZ2 ) 35.701 ( PROT LYS 245 HZ3 ) 35.701 ( PROT LYS 245 C ) 44.627 ( PROT LYS 245 O ) 44.627 ( PROT GLN 246 N ) 44.627 ( PROT GLN 246 H ) 35.701 ( PROT GLN 246 CA ) 44.627 ( PROT GLN 246 CB ) 35.701 ( PROT GLN 246 CG ) 35.701 ( PROT GLN 246 CD ) 35.701 ( PROT GLN 246 OE1 ) 35.701 ( PROT GLN 246 NE2 ) 35.701 ( PROT GLN 246 HE21 ) 35.701 ( PROT GLN 246 HE22 ) 35.701 ( PROT GLN 246 C ) 44.627 ( PROT GLN 246 O ) 44.627 ( PROT ASP 247 N ) 44.627 ( PROT ASP 247 H ) 35.701 ( PROT ASP 247 CA ) 44.627 ( PROT ASP 247 CB ) 35.701 ( PROT ASP 247 CG ) 35.701 ( PROT ASP 247 OD1 ) 35.701 ( PROT ASP 247 OD2 ) 35.701 ( PROT ASP 247 C ) 44.627 ( PROT ASP 247 O ) 44.627 ( PROT GLU 248 N ) 44.627 ( PROT GLU 248 H ) 35.701 ( PROT GLU 248 CA ) 44.627 ( PROT GLU 248 CB ) 35.701 ( PROT GLU 248 CG ) 35.701 ( PROT GLU 248 CD ) 35.701 ( PROT GLU 248 OE1 ) 35.701 ( PROT GLU 248 OE2 ) 35.701 ( PROT GLU 248 C ) 44.627 ( PROT GLU 248 O ) 44.627 ( PROT GLU 249 N ) 44.627 ( PROT GLU 249 H ) 35.701 ( PROT GLU 249 CA ) 44.627 ( PROT GLU 249 CB ) 35.701 ( PROT GLU 249 CG ) 35.701 ( PROT GLU 249 CD ) 35.701 ( PROT GLU 249 OE1 ) 35.701 ( PROT GLU 249 OE2 ) 35.701 ( PROT GLU 249 C ) 44.627 ( PROT GLU 249 OT1 ) 35.701 ( PROT GLU 249 OT2 ) 35.701 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36013 35.19875 108.53905 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00016 0.00027 0.00021 ROTATION MATRIX 1.000000 -0.000028 0.000001 0.000028 1.000000 -0.000025 -0.000001 0.000025 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 91.4285 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.193812 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.1938" Parameter: A <- "0.1938" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41986 35.27418 108.71643 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00119 0.00047 -0.00248 ROTATION MATRIX 1.000000 -0.000072 -0.000034 0.000072 1.000000 -0.000064 0.000034 0.000064 1.000000 AXIS OF ROTATION IS -0.622817 0.333580 -0.707689 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 12.2752 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.222031 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.1938" RDCMND substituted energy or value "?RMS" to " 0.2220" Parameter: A <- "0.1938 0.2220" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *2400 0.1938 0.2220 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 5993.16" Parameter: H <- "5993.16" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 2104.12275 5993.16127 14.72471 ENER INTERN> 3742.60202 1064.54957 0.00000 284.29366 53.85312 ENER EXTERN> -2078.53104 -962.64459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " 2104.12" Parameter: B <- "2104.12" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to " -962.64" Parameter: C <- "-962.64" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2078.53" Parameter: C <- "-3041.17" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3041.17" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 3742.60" Parameter: D <- "3742.60" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 1064.55" Parameter: D <- " 4807.15" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 284.29" Parameter: D <- " 5091.44" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 53.85" Parameter: D <- " 5145.29" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 5145.29" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 2400 ENER= 2104.12 GRMS= 14.72 ELEC= -962.64 VDW= -2078.53 RDTITL> *EXTERNAL= -3041.17 INTERNAL= 5145.29 USER= 0.00 HARM= 5993.16 RDTITL> *BOND= 3742.60 ANGL= 1064.55 DIHE= 284.29 IMPR= 53.85 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "2400" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_2400.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_2400.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 2400 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 2400 ENER= 2104.12 GRMS= 14.72 ELEC= -962.64 VDW= -2078.53 RDTITL> *EXTERNAL= -3041.17 INTERNAL= 5145.29 USER= 0.00 HARM= 5993.16 RDTITL> *BOND= 3742.60 ANGL= 1064.55 DIHE= 284.29 IMPR= 53.85 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "2400" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_2400.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_2400.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 2400 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 2400 ENER= 2104.12 GRMS= 14.72 ELEC= -962.64 VDW= -2078.53 RDTITL> *EXTERNAL= -3041.17 INTERNAL= 5145.29 USER= 0.00 HARM= 5993.16 RDTITL> *BOND= 3742.60 ANGL= 1064.55 DIHE= 284.29 IMPR= 53.85 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 2400 0.1938 0.2220 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "2400" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505904 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505901 ATOM PAIRS WERE FOUND FOR ATOM LIST 37056 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 6000.71176 -3896.58901 5.15488 0.02000 MINI INTERN> 3742.60202 1064.54957 0.00000 284.29366 53.85312 MINI EXTERN> -2078.53104 -962.64459 0.00000 0.00000 0.00000 MINI CONSTR> 3896.58901 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 5855.46091 145.25086 9.05577 0.00360 MINI INTERN> 3047.23185 1003.35755 0.00000 284.60078 55.78299 MINI EXTERN> -2084.00820 -983.95414 0.00000 0.00000 0.00000 MINI CONSTR> 4532.45008 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505921 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 5762.79366 92.66724 0.89416 0.00065 MINI INTERN> 2771.38104 1018.08872 0.00000 283.31111 54.11754 MINI EXTERN> -2081.36815 -987.45767 0.00000 0.00000 0.00000 MINI CONSTR> 4704.72108 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 5752.23022 10.56344 0.60287 0.00067 MINI INTERN> 2693.83931 1002.64969 0.00000 282.61483 53.94058 MINI EXTERN> -2084.12218 -990.61891 0.00000 0.00000 0.00000 MINI CONSTR> 4793.92690 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37046 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 5747.18021 5.05001 0.39107 0.00029 MINI INTERN> 2638.88610 994.29784 0.00000 282.11739 53.70475 MINI EXTERN> -2086.08267 -992.89617 0.00000 0.00000 0.00000 MINI CONSTR> 4857.15296 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 5745.33077 1.84944 0.62308 0.00030 MINI INTERN> 2605.99568 989.70622 0.00000 281.79831 53.52318 MINI EXTERN> -2087.44695 -994.40283 0.00000 0.00000 0.00000 MINI CONSTR> 4896.15717 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505922 ATOM PAIRS WERE FOUND FOR ATOM LIST 37049 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 5744.61343 0.71734 0.76797 0.00031 MINI INTERN> 2587.22784 986.50243 0.00000 281.58642 53.41104 MINI EXTERN> -2088.49139 -995.43630 0.00000 0.00000 0.00000 MINI CONSTR> 4919.81340 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 5743.76840 0.84503 0.12402 0.00013 MINI INTERN> 2588.65812 981.29222 0.00000 281.44723 53.29203 MINI EXTERN> -2089.30289 -995.94954 0.00000 0.00000 0.00000 MINI CONSTR> 4924.33124 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37053 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 5743.58609 0.18231 0.28171 0.00014 MINI INTERN> 2583.22757 978.52818 0.00000 281.31311 53.20224 MINI EXTERN> -2089.94401 -996.53243 0.00000 0.00000 0.00000 MINI CONSTR> 4933.79143 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 5743.42138 0.16471 0.07995 0.00006 MINI INTERN> 2575.40155 978.90229 0.00000 281.25866 53.18813 MINI EXTERN> -2090.19095 -996.86983 0.00000 0.00000 0.00000 MINI CONSTR> 4941.73153 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505927 ATOM PAIRS WERE FOUND FOR ATOM LIST 37051 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 5743.36951 0.05187 0.09161 0.00006 MINI INTERN> 2572.10071 978.21863 0.00000 281.20510 53.15338 MINI EXTERN> -2090.45804 -997.15040 0.00000 0.00000 0.00000 MINI CONSTR> 4946.30012 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 5743.35637 0.01314 0.13638 0.00006 MINI INTERN> 2569.93595 977.95989 0.00000 281.18126 53.12666 MINI EXTERN> -2090.60906 -997.31926 0.00000 0.00000 0.00000 MINI CONSTR> 4949.08092 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505926 ATOM PAIRS WERE FOUND FOR ATOM LIST 37049 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 5743.32812 0.02825 0.05792 0.00003 MINI INTERN> 2570.37878 976.89690 0.00000 281.14848 53.07592 MINI EXTERN> -2090.76410 -997.46453 0.00000 0.00000 0.00000 MINI CONSTR> 4950.05668 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 5743.32245 0.00567 0.06899 0.00003 MINI INTERN> 2569.58119 976.62625 0.00000 281.12999 53.05990 MINI EXTERN> -2090.85670 -997.57102 0.00000 0.00000 0.00000 MINI CONSTR> 4951.35283 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505923 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 5743.31522 0.00722 0.01162 0.00001 MINI INTERN> 2568.52053 976.77186 0.00000 281.11704 53.07434 MINI EXTERN> -2090.90073 -997.62928 0.00000 0.00000 0.00000 MINI CONSTR> 4952.36146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 5743.31335 0.00187 0.02608 0.00001 MINI INTERN> 2567.88306 976.71232 0.00000 281.10395 53.07380 MINI EXTERN> -2090.95543 -997.69674 0.00000 0.00000 0.00000 MINI CONSTR> 4953.19240 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 77 5743.31242 0.00094 0.00738 0.00001 STPD INTERN> 2568.03207 976.59934 0.00000 281.10567 53.06203 STPD EXTERN> -2090.96480 -997.70626 0.00000 0.00000 0.00000 STPD CONSTR> 4953.18437 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505923 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505922 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 5743.31242 0.00094 0.00738 0.00000 MINI INTERN> 2568.03207 976.59934 0.00000 281.10567 53.06203 MINI EXTERN> -2090.96480 -997.70626 0.00000 0.00000 0.00000 MINI CONSTR> 4953.18437 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 2 5743.31041 0.00201 0.00660 0.02000 CONJ INTERN> 2567.11296 976.34499 0.00000 281.07906 53.05189 CONJ EXTERN> -2091.07873 -997.84966 0.00000 0.00000 0.00000 CONJ CONSTR> 4954.64989 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "3000" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 23.206 ( PROT GLY 1 HT2 ) 23.206 ( PROT GLY 1 N ) 29.007 ( PROT GLY 1 HT3 ) 23.206 ( PROT GLY 1 CA ) 29.007 ( PROT GLY 1 C ) 29.007 ( PROT GLY 1 O ) 29.007 ( PROT SER 2 N ) 29.007 ( PROT SER 2 H ) 23.206 ( PROT SER 2 CA ) 29.007 ( PROT SER 2 CB ) 23.206 ( PROT SER 2 OG ) 23.206 ( PROT SER 2 HG ) 23.206 ( PROT SER 2 C ) 29.007 ( PROT SER 2 O ) 29.007 ( PROT GLU 3 N ) 29.007 ( PROT GLU 3 H ) 23.206 ( PROT GLU 3 CA ) 29.007 ( PROT GLU 3 CB ) 23.206 ( PROT GLU 3 CG ) 23.206 ( PROT GLU 3 CD ) 23.206 ( PROT GLU 3 OE1 ) 23.206 ( PROT GLU 3 OE2 ) 23.206 ( PROT GLU 3 C ) 29.007 ( PROT GLU 3 O ) 29.007 ( PROT PRO 4 N ) 29.007 ( PROT PRO 4 CD ) 23.206 ( PROT PRO 4 CA ) 29.007 ( PROT PRO 4 CB ) 23.206 ( PROT PRO 4 CG ) 23.206 ( PROT PRO 4 C ) 29.007 ( PROT PRO 4 O ) 29.007 ( PROT ALA 5 N ) 29.007 ( PROT ALA 5 H ) 23.206 ( PROT ALA 5 CA ) 29.007 ( PROT ALA 5 CB ) 23.206 ( PROT ALA 5 C ) 29.007 ( PROT ALA 5 O ) 29.007 ( PROT VAL 6 N ) 29.007 ( PROT VAL 6 H ) 23.206 ( PROT VAL 6 CA ) 29.007 ( PROT VAL 6 CB ) 23.206 ( PROT VAL 6 CG1 ) 23.206 ( PROT VAL 6 CG2 ) 23.206 ( PROT VAL 6 C ) 29.007 ( PROT VAL 6 O ) 29.007 ( PROT TYR 7 N ) 29.007 ( PROT TYR 7 H ) 23.206 ( PROT TYR 7 CA ) 29.007 ( PROT TYR 7 CB ) 23.206 ( PROT TYR 7 CG ) 23.206 ( PROT TYR 7 CD1 ) 23.206 ( PROT TYR 7 CE1 ) 23.206 ( PROT TYR 7 CD2 ) 23.206 ( PROT TYR 7 CE2 ) 23.206 ( PROT TYR 7 CZ ) 23.206 ( PROT TYR 7 OH ) 23.206 ( PROT TYR 7 HH ) 23.206 ( PROT TYR 7 C ) 29.007 ( PROT TYR 7 O ) 29.007 ( PROT PHE 8 N ) 29.007 ( PROT PHE 8 H ) 23.206 ( PROT PHE 8 CA ) 29.007 ( PROT PHE 8 CB ) 23.206 ( PROT PHE 8 CG ) 23.206 ( PROT PHE 8 CD1 ) 23.206 ( PROT PHE 8 CD2 ) 23.206 ( PROT PHE 8 CE1 ) 23.206 ( PROT PHE 8 CE2 ) 23.206 ( PROT PHE 8 CZ ) 23.206 ( PROT PHE 8 C ) 29.007 ( PROT PHE 8 O ) 29.007 ( PROT LYS 9 N ) 29.007 ( PROT LYS 9 H ) 23.206 ( PROT LYS 9 CA ) 29.007 ( PROT LYS 9 CB ) 23.206 ( PROT LYS 9 CG ) 23.206 ( PROT LYS 9 CD ) 23.206 ( PROT LYS 9 CE ) 23.206 ( PROT LYS 9 NZ ) 23.206 ( PROT LYS 9 HZ1 ) 23.206 ( PROT LYS 9 HZ2 ) 23.206 ( PROT LYS 9 HZ3 ) 23.206 ( PROT LYS 9 C ) 29.007 ( PROT LYS 9 O ) 29.007 ( PROT GLU 10 N ) 29.007 ( PROT GLU 10 H ) 23.206 ( PROT GLU 10 CA ) 29.007 ( PROT GLU 10 CB ) 23.206 ( PROT GLU 10 CG ) 23.206 ( PROT GLU 10 CD ) 23.206 ( PROT GLU 10 OE1 ) 23.206 ( PROT GLU 10 OE2 ) 23.206 ( PROT GLU 10 C ) 29.007 ( PROT GLU 10 O ) 29.007 ( PROT GLN 11 N ) 29.007 ( PROT GLN 11 H ) 23.206 ( PROT GLN 11 CA ) 29.007 ( PROT GLN 11 CB ) 23.206 ( PROT GLN 11 CG ) 23.206 ( PROT GLN 11 CD ) 23.206 ( PROT GLN 11 OE1 ) 23.206 ( PROT GLN 11 NE2 ) 23.206 ( PROT GLN 11 HE21 ) 23.206 ( PROT GLN 11 HE22 ) 23.206 ( PROT GLN 11 C ) 29.007 ( PROT GLN 11 O ) 29.007 ( PROT PHE 12 N ) 29.007 ( PROT PHE 12 H ) 23.206 ( PROT PHE 12 CA ) 29.007 ( PROT PHE 12 CB ) 23.206 ( PROT PHE 12 CG ) 23.206 ( PROT PHE 12 CD1 ) 23.206 ( PROT PHE 12 CD2 ) 23.206 ( PROT PHE 12 CE1 ) 23.206 ( PROT PHE 12 CE2 ) 23.206 ( PROT PHE 12 CZ ) 23.206 ( PROT PHE 12 C ) 29.007 ( PROT PHE 12 O ) 29.007 ( PROT LEU 13 N ) 29.007 ( PROT LEU 13 H ) 23.206 ( PROT LEU 13 CA ) 29.007 ( PROT LEU 13 CB ) 23.206 ( PROT LEU 13 CG ) 23.206 ( PROT LEU 13 CD1 ) 23.206 ( PROT LEU 13 CD2 ) 23.206 ( PROT LEU 13 C ) 29.007 ( PROT LEU 13 O ) 29.007 ( PROT ASP 14 N ) 29.007 ( PROT ASP 14 H ) 23.206 ( PROT ASP 14 CA ) 29.007 ( PROT ASP 14 CB ) 23.206 ( PROT ASP 14 CG ) 23.206 ( PROT ASP 14 OD1 ) 23.206 ( PROT ASP 14 OD2 ) 23.206 ( PROT ASP 14 C ) 29.007 ( PROT ASP 14 O ) 29.007 ( PROT GLY 15 N ) 29.007 ( PROT GLY 15 H ) 23.206 ( PROT GLY 15 CA ) 29.007 ( PROT GLY 15 C ) 29.007 ( PROT GLY 15 O ) 29.007 ( PROT ASP 16 N ) 29.007 ( PROT ASP 16 H ) 23.206 ( PROT ASP 16 CA ) 29.007 ( PROT ASP 16 CB ) 23.206 ( PROT ASP 16 CG ) 23.206 ( PROT ASP 16 OD1 ) 23.206 ( PROT ASP 16 OD2 ) 23.206 ( PROT ASP 16 C ) 29.007 ( PROT ASP 16 O ) 29.007 ( PROT GLY 17 N ) 29.007 ( PROT GLY 17 H ) 23.206 ( PROT GLY 17 CA ) 29.007 ( PROT GLY 17 C ) 29.007 ( PROT GLY 17 O ) 29.007 ( PROT TRP 18 N ) 29.007 ( PROT TRP 18 H ) 23.206 ( PROT TRP 18 CA ) 29.007 ( PROT TRP 18 CB ) 23.206 ( PROT TRP 18 CG ) 23.206 ( PROT TRP 18 CD2 ) 23.206 ( PROT TRP 18 CE2 ) 23.206 ( PROT TRP 18 CE3 ) 23.206 ( PROT TRP 18 CD1 ) 23.206 ( PROT TRP 18 NE1 ) 23.206 ( PROT TRP 18 HE1 ) 23.206 ( PROT TRP 18 CZ2 ) 23.206 ( PROT TRP 18 CZ3 ) 23.206 ( PROT TRP 18 CH2 ) 23.206 ( PROT TRP 18 C ) 29.007 ( PROT TRP 18 O ) 29.007 ( PROT THR 19 N ) 29.007 ( PROT THR 19 H ) 23.206 ( PROT THR 19 CA ) 29.007 ( PROT THR 19 CB ) 23.206 ( PROT THR 19 OG1 ) 23.206 ( PROT THR 19 HG1 ) 23.206 ( PROT THR 19 CG2 ) 23.206 ( PROT THR 19 C ) 29.007 ( PROT THR 19 O ) 29.007 ( PROT SER 20 N ) 29.007 ( PROT SER 20 H ) 23.206 ( PROT SER 20 CA ) 29.007 ( PROT SER 20 CB ) 23.206 ( PROT SER 20 OG ) 23.206 ( PROT SER 20 HG ) 23.206 ( PROT SER 20 C ) 29.007 ( PROT SER 20 O ) 29.007 ( PROT ARG 21 N ) 29.007 ( PROT ARG 21 H ) 23.206 ( PROT ARG 21 CA ) 29.007 ( PROT ARG 21 CB ) 23.206 ( PROT ARG 21 CG ) 23.206 ( PROT ARG 21 CD ) 23.206 ( PROT ARG 21 NE ) 23.206 ( PROT ARG 21 HE ) 23.206 ( PROT ARG 21 CZ ) 23.206 ( PROT ARG 21 NH1 ) 23.206 ( PROT ARG 21 HH11 ) 23.206 ( PROT ARG 21 HH12 ) 23.206 ( PROT ARG 21 NH2 ) 23.206 ( PROT ARG 21 HH21 ) 23.206 ( PROT ARG 21 HH22 ) 23.206 ( PROT ARG 21 C ) 29.007 ( PROT ARG 21 O ) 29.007 ( PROT TRP 22 N ) 29.007 ( PROT TRP 22 H ) 23.206 ( PROT TRP 22 CA ) 29.007 ( PROT TRP 22 CB ) 23.206 ( PROT TRP 22 CG ) 23.206 ( PROT TRP 22 CD2 ) 23.206 ( PROT TRP 22 CE2 ) 23.206 ( PROT TRP 22 CE3 ) 23.206 ( PROT TRP 22 CD1 ) 23.206 ( PROT TRP 22 NE1 ) 23.206 ( PROT TRP 22 HE1 ) 23.206 ( PROT TRP 22 CZ2 ) 23.206 ( PROT TRP 22 CZ3 ) 23.206 ( PROT TRP 22 CH2 ) 23.206 ( PROT TRP 22 C ) 29.007 ( PROT TRP 22 O ) 29.007 ( PROT ILE 23 N ) 29.007 ( PROT ILE 23 H ) 23.206 ( PROT ILE 23 CA ) 29.007 ( PROT ILE 23 CB ) 23.206 ( PROT ILE 23 CG2 ) 23.206 ( PROT ILE 23 CG1 ) 23.206 ( PROT ILE 23 CD ) 23.206 ( PROT ILE 23 C ) 29.007 ( PROT ILE 23 O ) 29.007 ( PROT GLU 24 N ) 29.007 ( PROT GLU 24 H ) 23.206 ( PROT GLU 24 CA ) 29.007 ( PROT GLU 24 CB ) 23.206 ( PROT GLU 24 CG ) 23.206 ( PROT GLU 24 CD ) 23.206 ( PROT GLU 24 OE1 ) 23.206 ( PROT GLU 24 OE2 ) 23.206 ( PROT GLU 24 C ) 29.007 ( PROT GLU 24 O ) 29.007 ( PROT SER 25 N ) 29.007 ( PROT SER 25 H ) 23.206 ( PROT SER 25 CA ) 29.007 ( PROT SER 25 CB ) 23.206 ( PROT SER 25 OG ) 23.206 ( PROT SER 25 HG ) 23.206 ( PROT SER 25 C ) 29.007 ( PROT SER 25 O ) 29.007 ( PROT LYS 26 N ) 29.007 ( PROT LYS 26 H ) 23.206 ( PROT LYS 26 CA ) 29.007 ( PROT LYS 26 CB ) 23.206 ( PROT LYS 26 CG ) 23.206 ( PROT LYS 26 CD ) 23.206 ( PROT LYS 26 CE ) 23.206 ( PROT LYS 26 NZ ) 23.206 ( PROT LYS 26 HZ1 ) 23.206 ( PROT LYS 26 HZ2 ) 23.206 ( PROT LYS 26 HZ3 ) 23.206 ( PROT LYS 26 C ) 29.007 ( PROT LYS 26 O ) 29.007 ( PROT HIS 27 N ) 29.007 ( PROT HIS 27 H ) 23.206 ( PROT HIS 27 CA ) 29.007 ( PROT HIS 27 CB ) 23.206 ( PROT HIS 27 CG ) 23.206 ( PROT HIS 27 ND1 ) 23.206 ( PROT HIS 27 HD1 ) 23.206 ( PROT HIS 27 CD2 ) 23.206 ( PROT HIS 27 NE2 ) 23.206 ( PROT HIS 27 CE1 ) 23.206 ( PROT HIS 27 C ) 29.007 ( PROT HIS 27 O ) 29.007 ( PROT LYS 28 N ) 29.007 ( PROT LYS 28 H ) 23.206 ( PROT LYS 28 CA ) 29.007 ( PROT LYS 28 CB ) 23.206 ( PROT LYS 28 CG ) 23.206 ( PROT LYS 28 CD ) 23.206 ( PROT LYS 28 CE ) 23.206 ( PROT LYS 28 NZ ) 23.206 ( PROT LYS 28 HZ1 ) 23.206 ( PROT LYS 28 HZ2 ) 23.206 ( PROT LYS 28 HZ3 ) 23.206 ( PROT LYS 28 C ) 29.007 ( PROT LYS 28 O ) 29.007 ( PROT SER 29 N ) 29.007 ( PROT SER 29 H ) 23.206 ( PROT SER 29 CA ) 29.007 ( PROT SER 29 CB ) 23.206 ( PROT SER 29 OG ) 23.206 ( PROT SER 29 HG ) 23.206 ( PROT SER 29 C ) 29.007 ( PROT SER 29 O ) 29.007 ( PROT ASP 30 N ) 29.007 ( PROT ASP 30 H ) 23.206 ( PROT ASP 30 CA ) 29.007 ( PROT ASP 30 CB ) 23.206 ( PROT ASP 30 CG ) 23.206 ( PROT ASP 30 OD1 ) 23.206 ( PROT ASP 30 OD2 ) 23.206 ( PROT ASP 30 C ) 29.007 ( PROT ASP 30 O ) 29.007 ( PROT PHE 31 N ) 29.007 ( PROT PHE 31 H ) 23.206 ( PROT PHE 31 CA ) 29.007 ( PROT PHE 31 CB ) 23.206 ( PROT PHE 31 CG ) 23.206 ( PROT PHE 31 CD1 ) 23.206 ( PROT PHE 31 CD2 ) 23.206 ( PROT PHE 31 CE1 ) 23.206 ( PROT PHE 31 CE2 ) 23.206 ( PROT PHE 31 CZ ) 23.206 ( PROT PHE 31 C ) 29.007 ( PROT PHE 31 O ) 29.007 ( PROT GLY 32 N ) 29.007 ( PROT GLY 32 H ) 23.206 ( PROT GLY 32 CA ) 29.007 ( PROT GLY 32 C ) 29.007 ( PROT GLY 32 O ) 29.007 ( PROT LYS 33 N ) 29.007 ( PROT LYS 33 H ) 23.206 ( PROT LYS 33 CA ) 29.007 ( PROT LYS 33 CB ) 23.206 ( PROT LYS 33 CG ) 23.206 ( PROT LYS 33 CD ) 23.206 ( PROT LYS 33 CE ) 23.206 ( PROT LYS 33 NZ ) 23.206 ( PROT LYS 33 HZ1 ) 23.206 ( PROT LYS 33 HZ2 ) 23.206 ( PROT LYS 33 HZ3 ) 23.206 ( PROT LYS 33 C ) 29.007 ( PROT LYS 33 O ) 29.007 ( PROT PHE 34 N ) 29.007 ( PROT PHE 34 H ) 23.206 ( PROT PHE 34 CA ) 29.007 ( PROT PHE 34 CB ) 23.206 ( PROT PHE 34 CG ) 23.206 ( PROT PHE 34 CD1 ) 23.206 ( PROT PHE 34 CD2 ) 23.206 ( PROT PHE 34 CE1 ) 23.206 ( PROT PHE 34 CE2 ) 23.206 ( PROT PHE 34 CZ ) 23.206 ( PROT PHE 34 C ) 29.007 ( PROT PHE 34 O ) 29.007 ( PROT VAL 35 N ) 29.007 ( PROT VAL 35 H ) 23.206 ( PROT VAL 35 CA ) 29.007 ( PROT VAL 35 CB ) 23.206 ( PROT VAL 35 CG1 ) 23.206 ( PROT VAL 35 CG2 ) 23.206 ( PROT VAL 35 C ) 29.007 ( PROT VAL 35 O ) 29.007 ( PROT LEU 36 N ) 29.007 ( PROT LEU 36 H ) 23.206 ( PROT LEU 36 CA ) 29.007 ( PROT LEU 36 CB ) 23.206 ( PROT LEU 36 CG ) 23.206 ( PROT LEU 36 CD1 ) 23.206 ( PROT LEU 36 CD2 ) 23.206 ( PROT LEU 36 C ) 29.007 ( PROT LEU 36 O ) 29.007 ( PROT SER 37 N ) 29.007 ( PROT SER 37 H ) 23.206 ( PROT SER 37 CA ) 29.007 ( PROT SER 37 CB ) 23.206 ( PROT SER 37 OG ) 23.206 ( PROT SER 37 HG ) 23.206 ( PROT SER 37 C ) 29.007 ( PROT SER 37 O ) 29.007 ( PROT SER 38 N ) 29.007 ( PROT SER 38 H ) 23.206 ( PROT SER 38 CA ) 29.007 ( PROT SER 38 CB ) 23.206 ( PROT SER 38 OG ) 23.206 ( PROT SER 38 HG ) 23.206 ( PROT SER 38 C ) 29.007 ( PROT SER 38 O ) 29.007 ( PROT GLY 39 N ) 29.007 ( PROT GLY 39 H ) 23.206 ( PROT GLY 39 CA ) 29.007 ( PROT GLY 39 C ) 29.007 ( PROT GLY 39 O ) 29.007 ( PROT LYS 40 N ) 29.007 ( PROT LYS 40 H ) 23.206 ( PROT LYS 40 CA ) 29.007 ( PROT LYS 40 CB ) 23.206 ( PROT LYS 40 CG ) 23.206 ( PROT LYS 40 CD ) 23.206 ( PROT LYS 40 CE ) 23.206 ( PROT LYS 40 NZ ) 23.206 ( PROT LYS 40 HZ1 ) 23.206 ( PROT LYS 40 HZ2 ) 23.206 ( PROT LYS 40 HZ3 ) 23.206 ( PROT LYS 40 C ) 29.007 ( PROT LYS 40 O ) 29.007 ( PROT PHE 41 N ) 29.007 ( PROT PHE 41 H ) 23.206 ( PROT PHE 41 CA ) 29.007 ( PROT PHE 41 CB ) 23.206 ( PROT PHE 41 CG ) 23.206 ( PROT PHE 41 CD1 ) 23.206 ( PROT PHE 41 CD2 ) 23.206 ( PROT PHE 41 CE1 ) 23.206 ( PROT PHE 41 CE2 ) 23.206 ( PROT PHE 41 CZ ) 23.206 ( PROT PHE 41 C ) 29.007 ( PROT PHE 41 O ) 29.007 ( PROT TYR 42 N ) 29.007 ( PROT TYR 42 H ) 23.206 ( PROT TYR 42 CA ) 29.007 ( PROT TYR 42 CB ) 23.206 ( PROT TYR 42 CG ) 23.206 ( PROT TYR 42 CD1 ) 23.206 ( PROT TYR 42 CE1 ) 23.206 ( PROT TYR 42 CD2 ) 23.206 ( PROT TYR 42 CE2 ) 23.206 ( PROT TYR 42 CZ ) 23.206 ( PROT TYR 42 OH ) 23.206 ( PROT TYR 42 HH ) 23.206 ( PROT TYR 42 C ) 29.007 ( PROT TYR 42 O ) 29.007 ( PROT GLY 43 N ) 29.007 ( PROT GLY 43 H ) 23.206 ( PROT GLY 43 CA ) 29.007 ( PROT GLY 43 C ) 29.007 ( PROT GLY 43 O ) 29.007 ( PROT ASP 44 N ) 29.007 ( PROT ASP 44 H ) 23.206 ( PROT ASP 44 CA ) 29.007 ( PROT ASP 44 CB ) 23.206 ( PROT ASP 44 CG ) 23.206 ( PROT ASP 44 OD1 ) 23.206 ( PROT ASP 44 OD2 ) 23.206 ( PROT ASP 44 C ) 29.007 ( PROT ASP 44 O ) 29.007 ( PROT GLU 45 N ) 29.007 ( PROT GLU 45 H ) 23.206 ( PROT GLU 45 CA ) 29.007 ( PROT GLU 45 CB ) 23.206 ( PROT GLU 45 CG ) 23.206 ( PROT GLU 45 CD ) 23.206 ( PROT GLU 45 OE1 ) 23.206 ( PROT GLU 45 OE2 ) 23.206 ( PROT GLU 45 C ) 29.007 ( PROT GLU 45 O ) 29.007 ( PROT GLU 46 N ) 29.007 ( PROT GLU 46 H ) 23.206 ( PROT GLU 46 CA ) 29.007 ( PROT GLU 46 CB ) 23.206 ( PROT GLU 46 CG ) 23.206 ( PROT GLU 46 CD ) 23.206 ( PROT GLU 46 OE1 ) 23.206 ( PROT GLU 46 OE2 ) 23.206 ( PROT GLU 46 C ) 29.007 ( PROT GLU 46 O ) 29.007 ( PROT LYS 47 N ) 29.007 ( PROT LYS 47 H ) 23.206 ( PROT LYS 47 CA ) 29.007 ( PROT LYS 47 CB ) 23.206 ( PROT LYS 47 CG ) 23.206 ( PROT LYS 47 CD ) 23.206 ( PROT LYS 47 CE ) 23.206 ( PROT LYS 47 NZ ) 23.206 ( PROT LYS 47 HZ1 ) 23.206 ( PROT LYS 47 HZ2 ) 23.206 ( PROT LYS 47 HZ3 ) 23.206 ( PROT LYS 47 C ) 29.007 ( PROT LYS 47 O ) 29.007 ( PROT ASP 48 N ) 29.007 ( PROT ASP 48 H ) 23.206 ( PROT ASP 48 CA ) 29.007 ( PROT ASP 48 CB ) 23.206 ( PROT ASP 48 CG ) 23.206 ( PROT ASP 48 OD1 ) 23.206 ( PROT ASP 48 OD2 ) 23.206 ( PROT ASP 48 C ) 29.007 ( PROT ASP 48 O ) 29.007 ( PROT LYS 49 N ) 29.007 ( PROT LYS 49 H ) 23.206 ( PROT LYS 49 CA ) 29.007 ( PROT LYS 49 CB ) 23.206 ( PROT LYS 49 CG ) 23.206 ( PROT LYS 49 CD ) 23.206 ( PROT LYS 49 CE ) 23.206 ( PROT LYS 49 NZ ) 23.206 ( PROT LYS 49 HZ1 ) 23.206 ( PROT LYS 49 HZ2 ) 23.206 ( PROT LYS 49 HZ3 ) 23.206 ( PROT LYS 49 C ) 29.007 ( PROT LYS 49 O ) 29.007 ( PROT GLY 50 N ) 29.007 ( PROT GLY 50 H ) 23.206 ( PROT GLY 50 CA ) 29.007 ( PROT GLY 50 C ) 29.007 ( PROT GLY 50 O ) 29.007 ( PROT LEU 51 N ) 29.007 ( PROT LEU 51 H ) 23.206 ( PROT LEU 51 CA ) 29.007 ( PROT LEU 51 CB ) 23.206 ( PROT LEU 51 CG ) 23.206 ( PROT LEU 51 CD1 ) 23.206 ( PROT LEU 51 CD2 ) 23.206 ( PROT LEU 51 C ) 29.007 ( PROT LEU 51 O ) 29.007 ( PROT GLN 52 N ) 29.007 ( PROT GLN 52 H ) 23.206 ( PROT GLN 52 CA ) 29.007 ( PROT GLN 52 CB ) 23.206 ( PROT GLN 52 CG ) 23.206 ( PROT GLN 52 CD ) 23.206 ( PROT GLN 52 OE1 ) 23.206 ( PROT GLN 52 NE2 ) 23.206 ( PROT GLN 52 HE21 ) 23.206 ( PROT GLN 52 HE22 ) 23.206 ( PROT GLN 52 C ) 29.007 ( PROT GLN 52 O ) 29.007 ( PROT THR 53 N ) 29.007 ( PROT THR 53 H ) 23.206 ( PROT THR 53 CA ) 29.007 ( PROT THR 53 CB ) 23.206 ( PROT THR 53 OG1 ) 23.206 ( PROT THR 53 HG1 ) 23.206 ( PROT THR 53 CG2 ) 23.206 ( PROT THR 53 C ) 29.007 ( PROT THR 53 O ) 29.007 ( PROT SER 54 N ) 29.007 ( PROT SER 54 H ) 23.206 ( PROT SER 54 CA ) 29.007 ( PROT SER 54 CB ) 23.206 ( PROT SER 54 OG ) 23.206 ( PROT SER 54 HG ) 23.206 ( PROT SER 54 C ) 29.007 ( PROT SER 54 O ) 29.007 ( PROT GLN 55 N ) 29.007 ( PROT GLN 55 H ) 23.206 ( PROT GLN 55 CA ) 29.007 ( PROT GLN 55 CB ) 23.206 ( PROT GLN 55 CG ) 23.206 ( PROT GLN 55 CD ) 23.206 ( PROT GLN 55 OE1 ) 23.206 ( PROT GLN 55 NE2 ) 23.206 ( PROT GLN 55 HE21 ) 23.206 ( PROT GLN 55 HE22 ) 23.206 ( PROT GLN 55 C ) 29.007 ( PROT GLN 55 O ) 29.007 ( PROT ASP 56 N ) 29.007 ( PROT ASP 56 H ) 23.206 ( PROT ASP 56 CA ) 29.007 ( PROT ASP 56 CB ) 23.206 ( PROT ASP 56 CG ) 23.206 ( PROT ASP 56 OD1 ) 23.206 ( PROT ASP 56 OD2 ) 23.206 ( PROT ASP 56 C ) 29.007 ( PROT ASP 56 O ) 29.007 ( PROT ALA 57 N ) 29.007 ( PROT ALA 57 H ) 23.206 ( PROT ALA 57 CA ) 29.007 ( PROT ALA 57 CB ) 23.206 ( PROT ALA 57 C ) 29.007 ( PROT ALA 57 O ) 29.007 ( PROT ARG 58 N ) 29.007 ( PROT ARG 58 H ) 23.206 ( PROT ARG 58 CA ) 29.007 ( PROT ARG 58 CB ) 23.206 ( PROT ARG 58 CG ) 23.206 ( PROT ARG 58 CD ) 23.206 ( PROT ARG 58 NE ) 23.206 ( PROT ARG 58 HE ) 23.206 ( PROT ARG 58 CZ ) 23.206 ( PROT ARG 58 NH1 ) 23.206 ( PROT ARG 58 HH11 ) 23.206 ( PROT ARG 58 HH12 ) 23.206 ( PROT ARG 58 NH2 ) 23.206 ( PROT ARG 58 HH21 ) 23.206 ( PROT ARG 58 HH22 ) 23.206 ( PROT ARG 58 C ) 29.007 ( PROT ARG 58 O ) 29.007 ( PROT PHE 59 N ) 29.007 ( PROT PHE 59 H ) 23.206 ( PROT PHE 59 CA ) 29.007 ( PROT PHE 59 CB ) 23.206 ( PROT PHE 59 CG ) 23.206 ( PROT PHE 59 CD1 ) 23.206 ( PROT PHE 59 CD2 ) 23.206 ( PROT PHE 59 CE1 ) 23.206 ( PROT PHE 59 CE2 ) 23.206 ( PROT PHE 59 CZ ) 23.206 ( PROT PHE 59 C ) 29.007 ( PROT PHE 59 O ) 29.007 ( PROT TYR 60 N ) 29.007 ( PROT TYR 60 H ) 23.206 ( PROT TYR 60 CA ) 29.007 ( PROT TYR 60 CB ) 23.206 ( PROT TYR 60 CG ) 23.206 ( PROT TYR 60 CD1 ) 23.206 ( PROT TYR 60 CE1 ) 23.206 ( PROT TYR 60 CD2 ) 23.206 ( PROT TYR 60 CE2 ) 23.206 ( PROT TYR 60 CZ ) 23.206 ( PROT TYR 60 OH ) 23.206 ( PROT TYR 60 HH ) 23.206 ( PROT TYR 60 C ) 29.007 ( PROT TYR 60 O ) 29.007 ( PROT ALA 61 N ) 29.007 ( PROT ALA 61 H ) 23.206 ( PROT ALA 61 CA ) 29.007 ( PROT ALA 61 CB ) 23.206 ( PROT ALA 61 C ) 29.007 ( PROT ALA 61 O ) 29.007 ( PROT LEU 62 N ) 29.007 ( PROT LEU 62 H ) 23.206 ( PROT LEU 62 CA ) 29.007 ( PROT LEU 62 CB ) 23.206 ( PROT LEU 62 CG ) 23.206 ( PROT LEU 62 CD1 ) 23.206 ( PROT LEU 62 CD2 ) 23.206 ( PROT LEU 62 C ) 29.007 ( PROT LEU 62 O ) 29.007 ( PROT SER 63 N ) 29.007 ( PROT SER 63 H ) 23.206 ( PROT SER 63 CA ) 29.007 ( PROT SER 63 CB ) 23.206 ( PROT SER 63 OG ) 23.206 ( PROT SER 63 HG ) 23.206 ( PROT SER 63 C ) 29.007 ( PROT SER 63 O ) 29.007 ( PROT ALA 64 N ) 29.007 ( PROT ALA 64 H ) 23.206 ( PROT ALA 64 CA ) 29.007 ( PROT ALA 64 CB ) 23.206 ( PROT ALA 64 C ) 29.007 ( PROT ALA 64 O ) 29.007 ( PROT SER 65 N ) 29.007 ( PROT SER 65 H ) 23.206 ( PROT SER 65 CA ) 29.007 ( PROT SER 65 CB ) 23.206 ( PROT SER 65 OG ) 23.206 ( PROT SER 65 HG ) 23.206 ( PROT SER 65 C ) 29.007 ( PROT SER 65 O ) 29.007 ( PROT PHE 66 N ) 29.007 ( PROT PHE 66 H ) 23.206 ( PROT PHE 66 CA ) 29.007 ( PROT PHE 66 CB ) 23.206 ( PROT PHE 66 CG ) 23.206 ( PROT PHE 66 CD1 ) 23.206 ( PROT PHE 66 CD2 ) 23.206 ( PROT PHE 66 CE1 ) 23.206 ( PROT PHE 66 CE2 ) 23.206 ( PROT PHE 66 CZ ) 23.206 ( PROT PHE 66 C ) 29.007 ( PROT PHE 66 O ) 29.007 ( PROT GLU 67 N ) 29.007 ( PROT GLU 67 H ) 23.206 ( PROT GLU 67 CA ) 29.007 ( PROT GLU 67 CB ) 23.206 ( PROT GLU 67 CG ) 23.206 ( PROT GLU 67 CD ) 23.206 ( PROT GLU 67 OE1 ) 23.206 ( PROT GLU 67 OE2 ) 23.206 ( PROT GLU 67 C ) 29.007 ( PROT GLU 67 O ) 29.007 ( PROT PRO 68 N ) 29.007 ( PROT PRO 68 CD ) 23.206 ( PROT PRO 68 CA ) 29.007 ( PROT PRO 68 CB ) 23.206 ( PROT PRO 68 CG ) 23.206 ( PROT PRO 68 C ) 29.007 ( PROT PRO 68 O ) 29.007 ( PROT PHE 69 N ) 29.007 ( PROT PHE 69 H ) 23.206 ( PROT PHE 69 CA ) 29.007 ( PROT PHE 69 CB ) 23.206 ( PROT PHE 69 CG ) 23.206 ( PROT PHE 69 CD1 ) 23.206 ( PROT PHE 69 CD2 ) 23.206 ( PROT PHE 69 CE1 ) 23.206 ( PROT PHE 69 CE2 ) 23.206 ( PROT PHE 69 CZ ) 23.206 ( PROT PHE 69 C ) 29.007 ( PROT PHE 69 O ) 29.007 ( PROT SER 70 N ) 29.007 ( PROT SER 70 H ) 23.206 ( PROT SER 70 CA ) 29.007 ( PROT SER 70 CB ) 23.206 ( PROT SER 70 OG ) 23.206 ( PROT SER 70 HG ) 23.206 ( PROT SER 70 C ) 29.007 ( PROT SER 70 O ) 29.007 ( PROT ASN 71 N ) 29.007 ( PROT ASN 71 H ) 23.206 ( PROT ASN 71 CA ) 29.007 ( PROT ASN 71 CB ) 23.206 ( PROT ASN 71 CG ) 23.206 ( PROT ASN 71 OD1 ) 23.206 ( PROT ASN 71 ND2 ) 23.206 ( PROT ASN 71 HD21 ) 23.206 ( PROT ASN 71 HD22 ) 23.206 ( PROT ASN 71 C ) 29.007 ( PROT ASN 71 O ) 29.007 ( PROT LYS 72 N ) 29.007 ( PROT LYS 72 H ) 23.206 ( PROT LYS 72 CA ) 29.007 ( PROT LYS 72 CB ) 23.206 ( PROT LYS 72 CG ) 23.206 ( PROT LYS 72 CD ) 23.206 ( PROT LYS 72 CE ) 23.206 ( PROT LYS 72 NZ ) 23.206 ( PROT LYS 72 HZ1 ) 23.206 ( PROT LYS 72 HZ2 ) 23.206 ( PROT LYS 72 HZ3 ) 23.206 ( PROT LYS 72 C ) 29.007 ( PROT LYS 72 O ) 29.007 ( PROT GLY 73 N ) 29.007 ( PROT GLY 73 H ) 23.206 ( PROT GLY 73 CA ) 29.007 ( PROT GLY 73 C ) 29.007 ( PROT GLY 73 O ) 29.007 ( PROT GLN 74 N ) 29.007 ( PROT GLN 74 H ) 23.206 ( PROT GLN 74 CA ) 29.007 ( PROT GLN 74 CB ) 23.206 ( PROT GLN 74 CG ) 23.206 ( PROT GLN 74 CD ) 23.206 ( PROT GLN 74 OE1 ) 23.206 ( PROT GLN 74 NE2 ) 23.206 ( PROT GLN 74 HE21 ) 23.206 ( PROT GLN 74 HE22 ) 23.206 ( PROT GLN 74 C ) 29.007 ( PROT GLN 74 O ) 29.007 ( PROT THR 75 N ) 29.007 ( PROT THR 75 H ) 23.206 ( PROT THR 75 CA ) 29.007 ( PROT THR 75 CB ) 23.206 ( PROT THR 75 OG1 ) 23.206 ( PROT THR 75 HG1 ) 23.206 ( PROT THR 75 CG2 ) 23.206 ( PROT THR 75 C ) 29.007 ( PROT THR 75 O ) 29.007 ( PROT LEU 76 N ) 29.007 ( PROT LEU 76 H ) 23.206 ( PROT LEU 76 CA ) 29.007 ( PROT LEU 76 CB ) 23.206 ( PROT LEU 76 CG ) 23.206 ( PROT LEU 76 CD1 ) 23.206 ( PROT LEU 76 CD2 ) 23.206 ( PROT LEU 76 C ) 29.007 ( PROT LEU 76 O ) 29.007 ( PROT VAL 77 N ) 29.007 ( PROT VAL 77 H ) 23.206 ( PROT VAL 77 CA ) 29.007 ( PROT VAL 77 CB ) 23.206 ( PROT VAL 77 CG1 ) 23.206 ( PROT VAL 77 CG2 ) 23.206 ( PROT VAL 77 C ) 29.007 ( PROT VAL 77 O ) 29.007 ( PROT VAL 78 N ) 29.007 ( PROT VAL 78 H ) 23.206 ( PROT VAL 78 CA ) 29.007 ( PROT VAL 78 CB ) 23.206 ( PROT VAL 78 CG1 ) 23.206 ( PROT VAL 78 CG2 ) 23.206 ( PROT VAL 78 C ) 29.007 ( PROT VAL 78 O ) 29.007 ( PROT GLN 79 N ) 29.007 ( PROT GLN 79 H ) 23.206 ( PROT GLN 79 CA ) 29.007 ( PROT GLN 79 CB ) 23.206 ( PROT GLN 79 CG ) 23.206 ( PROT GLN 79 CD ) 23.206 ( PROT GLN 79 OE1 ) 23.206 ( PROT GLN 79 NE2 ) 23.206 ( PROT GLN 79 HE21 ) 23.206 ( PROT GLN 79 HE22 ) 23.206 ( PROT GLN 79 C ) 29.007 ( PROT GLN 79 O ) 29.007 ( PROT PHE 80 N ) 29.007 ( PROT PHE 80 H ) 23.206 ( PROT PHE 80 CA ) 29.007 ( PROT PHE 80 CB ) 23.206 ( PROT PHE 80 CG ) 23.206 ( PROT PHE 80 CD1 ) 23.206 ( PROT PHE 80 CD2 ) 23.206 ( PROT PHE 80 CE1 ) 23.206 ( PROT PHE 80 CE2 ) 23.206 ( PROT PHE 80 CZ ) 23.206 ( PROT PHE 80 C ) 29.007 ( PROT PHE 80 O ) 29.007 ( PROT THR 81 N ) 29.007 ( PROT THR 81 H ) 23.206 ( PROT THR 81 CA ) 29.007 ( PROT THR 81 CB ) 23.206 ( PROT THR 81 OG1 ) 23.206 ( PROT THR 81 HG1 ) 23.206 ( PROT THR 81 CG2 ) 23.206 ( PROT THR 81 C ) 29.007 ( PROT THR 81 O ) 29.007 ( PROT VAL 82 N ) 29.007 ( PROT VAL 82 H ) 23.206 ( PROT VAL 82 CA ) 29.007 ( PROT VAL 82 CB ) 23.206 ( PROT VAL 82 CG1 ) 23.206 ( PROT VAL 82 CG2 ) 23.206 ( PROT VAL 82 C ) 29.007 ( PROT VAL 82 O ) 29.007 ( PROT LYS 83 N ) 29.007 ( PROT LYS 83 H ) 23.206 ( PROT LYS 83 CA ) 29.007 ( PROT LYS 83 CB ) 23.206 ( PROT LYS 83 CG ) 23.206 ( PROT LYS 83 CD ) 23.206 ( PROT LYS 83 CE ) 23.206 ( PROT LYS 83 NZ ) 23.206 ( PROT LYS 83 HZ1 ) 23.206 ( PROT LYS 83 HZ2 ) 23.206 ( PROT LYS 83 HZ3 ) 23.206 ( PROT LYS 83 C ) 29.007 ( PROT LYS 83 O ) 29.007 ( PROT HIS 84 N ) 29.007 ( PROT HIS 84 H ) 23.206 ( PROT HIS 84 CA ) 29.007 ( PROT HIS 84 CB ) 23.206 ( PROT HIS 84 CG ) 23.206 ( PROT HIS 84 ND1 ) 23.206 ( PROT HIS 84 HD1 ) 23.206 ( PROT HIS 84 CD2 ) 23.206 ( PROT HIS 84 NE2 ) 23.206 ( PROT HIS 84 CE1 ) 23.206 ( PROT HIS 84 C ) 29.007 ( PROT HIS 84 O ) 29.007 ( PROT GLU 85 N ) 29.007 ( PROT GLU 85 H ) 23.206 ( PROT GLU 85 CA ) 29.007 ( PROT GLU 85 CB ) 23.206 ( PROT GLU 85 CG ) 23.206 ( PROT GLU 85 CD ) 23.206 ( PROT GLU 85 OE1 ) 23.206 ( PROT GLU 85 OE2 ) 23.206 ( PROT GLU 85 C ) 29.007 ( PROT GLU 85 O ) 29.007 ( PROT GLN 86 N ) 29.007 ( PROT GLN 86 H ) 23.206 ( PROT GLN 86 CA ) 29.007 ( PROT GLN 86 CB ) 23.206 ( PROT GLN 86 CG ) 23.206 ( PROT GLN 86 CD ) 23.206 ( PROT GLN 86 OE1 ) 23.206 ( PROT GLN 86 NE2 ) 23.206 ( PROT GLN 86 HE21 ) 23.206 ( PROT GLN 86 HE22 ) 23.206 ( PROT GLN 86 C ) 29.007 ( PROT GLN 86 O ) 29.007 ( PROT ASN 87 N ) 29.007 ( PROT ASN 87 H ) 23.206 ( PROT ASN 87 CA ) 29.007 ( PROT ASN 87 CB ) 23.206 ( PROT ASN 87 CG ) 23.206 ( PROT ASN 87 OD1 ) 23.206 ( PROT ASN 87 ND2 ) 23.206 ( PROT ASN 87 HD21 ) 23.206 ( PROT ASN 87 HD22 ) 23.206 ( PROT ASN 87 C ) 29.007 ( PROT ASN 87 O ) 29.007 ( PROT ILE 88 N ) 29.007 ( PROT ILE 88 H ) 23.206 ( PROT ILE 88 CA ) 29.007 ( PROT ILE 88 CB ) 23.206 ( PROT ILE 88 CG2 ) 23.206 ( PROT ILE 88 CG1 ) 23.206 ( PROT ILE 88 CD ) 23.206 ( PROT ILE 88 C ) 29.007 ( PROT ILE 88 O ) 29.007 ( PROT ASP 89 N ) 29.007 ( PROT ASP 89 H ) 23.206 ( PROT ASP 89 CA ) 29.007 ( PROT ASP 89 CB ) 23.206 ( PROT ASP 89 CG ) 23.206 ( PROT ASP 89 OD1 ) 23.206 ( PROT ASP 89 OD2 ) 23.206 ( PROT ASP 89 C ) 29.007 ( PROT ASP 89 O ) 29.007 ( PROT CYS 90 N ) 29.007 ( PROT CYS 90 H ) 23.206 ( PROT CYS 90 CA ) 29.007 ( PROT CYS 90 CB ) 23.206 ( PROT CYS 90 SG ) 23.206 ( PROT CYS 90 C ) 29.007 ( PROT CYS 90 O ) 29.007 ( PROT GLY 91 N ) 29.007 ( PROT GLY 91 H ) 23.206 ( PROT GLY 91 CA ) 29.007 ( PROT GLY 91 C ) 29.007 ( PROT GLY 91 O ) 29.007 ( PROT GLY 92 N ) 29.007 ( PROT GLY 92 H ) 23.206 ( PROT GLY 92 CA ) 29.007 ( PROT GLY 92 C ) 29.007 ( PROT GLY 92 O ) 29.007 ( PROT GLY 93 N ) 29.007 ( PROT GLY 93 H ) 23.206 ( PROT GLY 93 CA ) 29.007 ( PROT GLY 93 C ) 29.007 ( PROT GLY 93 O ) 29.007 ( PROT TYR 94 N ) 29.007 ( PROT TYR 94 H ) 23.206 ( PROT TYR 94 CA ) 29.007 ( PROT TYR 94 CB ) 23.206 ( PROT TYR 94 CG ) 23.206 ( PROT TYR 94 CD1 ) 23.206 ( PROT TYR 94 CE1 ) 23.206 ( PROT TYR 94 CD2 ) 23.206 ( PROT TYR 94 CE2 ) 23.206 ( PROT TYR 94 CZ ) 23.206 ( PROT TYR 94 OH ) 23.206 ( PROT TYR 94 HH ) 23.206 ( PROT TYR 94 C ) 29.007 ( PROT TYR 94 O ) 29.007 ( PROT VAL 95 N ) 29.007 ( PROT VAL 95 H ) 23.206 ( PROT VAL 95 CA ) 29.007 ( PROT VAL 95 CB ) 23.206 ( PROT VAL 95 CG1 ) 23.206 ( PROT VAL 95 CG2 ) 23.206 ( PROT VAL 95 C ) 29.007 ( PROT VAL 95 O ) 29.007 ( PROT LYS 96 N ) 29.007 ( PROT LYS 96 H ) 23.206 ( PROT LYS 96 CA ) 29.007 ( PROT LYS 96 CB ) 23.206 ( PROT LYS 96 CG ) 23.206 ( PROT LYS 96 CD ) 23.206 ( PROT LYS 96 CE ) 23.206 ( PROT LYS 96 NZ ) 23.206 ( PROT LYS 96 HZ1 ) 23.206 ( PROT LYS 96 HZ2 ) 23.206 ( PROT LYS 96 HZ3 ) 23.206 ( PROT LYS 96 C ) 29.007 ( PROT LYS 96 O ) 29.007 ( PROT LEU 97 N ) 29.007 ( PROT LEU 97 H ) 23.206 ( PROT LEU 97 CA ) 29.007 ( PROT LEU 97 CB ) 23.206 ( PROT LEU 97 CG ) 23.206 ( PROT LEU 97 CD1 ) 23.206 ( PROT LEU 97 CD2 ) 23.206 ( PROT LEU 97 C ) 29.007 ( PROT LEU 97 O ) 29.007 ( PROT PHE 98 N ) 29.007 ( PROT PHE 98 H ) 23.206 ( PROT PHE 98 CA ) 29.007 ( PROT PHE 98 CB ) 23.206 ( PROT PHE 98 CG ) 23.206 ( PROT PHE 98 CD1 ) 23.206 ( PROT PHE 98 CD2 ) 23.206 ( PROT PHE 98 CE1 ) 23.206 ( PROT PHE 98 CE2 ) 23.206 ( PROT PHE 98 CZ ) 23.206 ( PROT PHE 98 C ) 29.007 ( PROT PHE 98 O ) 29.007 ( PROT PRO 99 N ) 29.007 ( PROT PRO 99 CD ) 23.206 ( PROT PRO 99 CA ) 29.007 ( PROT PRO 99 CB ) 23.206 ( PROT PRO 99 CG ) 23.206 ( PROT PRO 99 C ) 29.007 ( PROT PRO 99 O ) 29.007 ( PROT ASN 100 N ) 29.007 ( PROT ASN 100 H ) 23.206 ( PROT ASN 100 CA ) 29.007 ( PROT ASN 100 CB ) 23.206 ( PROT ASN 100 CG ) 23.206 ( PROT ASN 100 OD1 ) 23.206 ( PROT ASN 100 ND2 ) 23.206 ( PROT ASN 100 HD21 ) 23.206 ( PROT ASN 100 HD22 ) 23.206 ( PROT ASN 100 C ) 29.007 ( PROT ASN 100 O ) 29.007 ( PROT SER 101 N ) 29.007 ( PROT SER 101 H ) 23.206 ( PROT SER 101 CA ) 29.007 ( PROT SER 101 CB ) 23.206 ( PROT SER 101 OG ) 23.206 ( PROT SER 101 HG ) 23.206 ( PROT SER 101 C ) 29.007 ( PROT SER 101 O ) 29.007 ( PROT LEU 102 N ) 29.007 ( PROT LEU 102 H ) 23.206 ( PROT LEU 102 CA ) 29.007 ( PROT LEU 102 CB ) 23.206 ( PROT LEU 102 CG ) 23.206 ( PROT LEU 102 CD1 ) 23.206 ( PROT LEU 102 CD2 ) 23.206 ( PROT LEU 102 C ) 29.007 ( PROT LEU 102 O ) 29.007 ( PROT ASP 103 N ) 29.007 ( PROT ASP 103 H ) 23.206 ( PROT ASP 103 CA ) 29.007 ( PROT ASP 103 CB ) 23.206 ( PROT ASP 103 CG ) 23.206 ( PROT ASP 103 OD1 ) 23.206 ( PROT ASP 103 OD2 ) 23.206 ( PROT ASP 103 C ) 29.007 ( PROT ASP 103 O ) 29.007 ( PROT GLN 104 N ) 29.007 ( PROT GLN 104 H ) 23.206 ( PROT GLN 104 CA ) 29.007 ( PROT GLN 104 CB ) 23.206 ( PROT GLN 104 CG ) 23.206 ( PROT GLN 104 CD ) 23.206 ( PROT GLN 104 OE1 ) 23.206 ( PROT GLN 104 NE2 ) 23.206 ( PROT GLN 104 HE21 ) 23.206 ( PROT GLN 104 HE22 ) 23.206 ( PROT GLN 104 C ) 29.007 ( PROT GLN 104 O ) 29.007 ( PROT THR 105 N ) 29.007 ( PROT THR 105 H ) 23.206 ( PROT THR 105 CA ) 29.007 ( PROT THR 105 CB ) 23.206 ( PROT THR 105 OG1 ) 23.206 ( PROT THR 105 HG1 ) 23.206 ( PROT THR 105 CG2 ) 23.206 ( PROT THR 105 C ) 29.007 ( PROT THR 105 O ) 29.007 ( PROT ASP 106 N ) 29.007 ( PROT ASP 106 H ) 23.206 ( PROT ASP 106 CA ) 29.007 ( PROT ASP 106 CB ) 23.206 ( PROT ASP 106 CG ) 23.206 ( PROT ASP 106 OD1 ) 23.206 ( PROT ASP 106 OD2 ) 23.206 ( PROT ASP 106 C ) 29.007 ( PROT ASP 106 O ) 29.007 ( PROT MET 107 N ) 29.007 ( PROT MET 107 H ) 23.206 ( PROT MET 107 CA ) 29.007 ( PROT MET 107 CB ) 23.206 ( PROT MET 107 CG ) 23.206 ( PROT MET 107 SD ) 23.206 ( PROT MET 107 CE ) 23.206 ( PROT MET 107 C ) 29.007 ( PROT MET 107 O ) 29.007 ( PROT HIS 108 N ) 29.007 ( PROT HIS 108 H ) 23.206 ( PROT HIS 108 CA ) 29.007 ( PROT HIS 108 CB ) 23.206 ( PROT HIS 108 CG ) 23.206 ( PROT HIS 108 ND1 ) 23.206 ( PROT HIS 108 HD1 ) 23.206 ( PROT HIS 108 CD2 ) 23.206 ( PROT HIS 108 NE2 ) 23.206 ( PROT HIS 108 CE1 ) 23.206 ( PROT HIS 108 C ) 29.007 ( PROT HIS 108 O ) 29.007 ( PROT GLY 109 N ) 29.007 ( PROT GLY 109 H ) 23.206 ( PROT GLY 109 CA ) 29.007 ( PROT GLY 109 C ) 29.007 ( PROT GLY 109 O ) 29.007 ( PROT ASP 110 N ) 29.007 ( PROT ASP 110 H ) 23.206 ( PROT ASP 110 CA ) 29.007 ( PROT ASP 110 CB ) 23.206 ( PROT ASP 110 CG ) 23.206 ( PROT ASP 110 OD1 ) 23.206 ( PROT ASP 110 OD2 ) 23.206 ( PROT ASP 110 C ) 29.007 ( PROT ASP 110 O ) 29.007 ( PROT SER 111 N ) 29.007 ( PROT SER 111 H ) 23.206 ( PROT SER 111 CA ) 29.007 ( PROT SER 111 CB ) 23.206 ( PROT SER 111 OG ) 23.206 ( PROT SER 111 HG ) 23.206 ( PROT SER 111 C ) 29.007 ( PROT SER 111 O ) 29.007 ( PROT GLU 112 N ) 29.007 ( PROT GLU 112 H ) 23.206 ( PROT GLU 112 CA ) 29.007 ( PROT GLU 112 CB ) 23.206 ( PROT GLU 112 CG ) 23.206 ( PROT GLU 112 CD ) 23.206 ( PROT GLU 112 OE1 ) 23.206 ( PROT GLU 112 OE2 ) 23.206 ( PROT GLU 112 C ) 29.007 ( PROT GLU 112 O ) 29.007 ( PROT TYR 113 N ) 29.007 ( PROT TYR 113 H ) 23.206 ( PROT TYR 113 CA ) 29.007 ( PROT TYR 113 CB ) 23.206 ( PROT TYR 113 CG ) 23.206 ( PROT TYR 113 CD1 ) 23.206 ( PROT TYR 113 CE1 ) 23.206 ( PROT TYR 113 CD2 ) 23.206 ( PROT TYR 113 CE2 ) 23.206 ( PROT TYR 113 CZ ) 23.206 ( PROT TYR 113 OH ) 23.206 ( PROT TYR 113 HH ) 23.206 ( PROT TYR 113 C ) 29.007 ( PROT TYR 113 O ) 29.007 ( PROT ASN 114 N ) 29.007 ( PROT ASN 114 H ) 23.206 ( PROT ASN 114 CA ) 29.007 ( PROT ASN 114 CB ) 23.206 ( PROT ASN 114 CG ) 23.206 ( PROT ASN 114 OD1 ) 23.206 ( PROT ASN 114 ND2 ) 23.206 ( PROT ASN 114 HD21 ) 23.206 ( PROT ASN 114 HD22 ) 23.206 ( PROT ASN 114 C ) 29.007 ( PROT ASN 114 O ) 29.007 ( PROT ILE 115 N ) 29.007 ( PROT ILE 115 H ) 23.206 ( PROT ILE 115 CA ) 29.007 ( PROT ILE 115 CB ) 23.206 ( PROT ILE 115 CG2 ) 23.206 ( PROT ILE 115 CG1 ) 23.206 ( PROT ILE 115 CD ) 23.206 ( PROT ILE 115 C ) 29.007 ( PROT ILE 115 O ) 29.007 ( PROT MET 116 N ) 29.007 ( PROT MET 116 H ) 23.206 ( PROT MET 116 CA ) 29.007 ( PROT MET 116 CB ) 23.206 ( PROT MET 116 CG ) 23.206 ( PROT MET 116 SD ) 23.206 ( PROT MET 116 CE ) 23.206 ( PROT MET 116 C ) 29.007 ( PROT MET 116 O ) 29.007 ( PROT PHE 117 N ) 29.007 ( PROT PHE 117 H ) 23.206 ( PROT PHE 117 CA ) 29.007 ( PROT PHE 117 CB ) 23.206 ( PROT PHE 117 CG ) 23.206 ( PROT PHE 117 CD1 ) 23.206 ( PROT PHE 117 CD2 ) 23.206 ( PROT PHE 117 CE1 ) 23.206 ( PROT PHE 117 CE2 ) 23.206 ( PROT PHE 117 CZ ) 23.206 ( PROT PHE 117 C ) 29.007 ( PROT PHE 117 O ) 29.007 ( PROT GLY 118 N ) 29.007 ( PROT GLY 118 H ) 23.206 ( PROT GLY 118 CA ) 29.007 ( PROT GLY 118 C ) 29.007 ( PROT GLY 118 O ) 29.007 ( PROT PRO 119 N ) 29.007 ( PROT PRO 119 CD ) 23.206 ( PROT PRO 119 CA ) 29.007 ( PROT PRO 119 CB ) 23.206 ( PROT PRO 119 CG ) 23.206 ( PROT PRO 119 C ) 29.007 ( PROT PRO 119 O ) 29.007 ( PROT ASP 120 N ) 29.007 ( PROT ASP 120 H ) 23.206 ( PROT ASP 120 CA ) 29.007 ( PROT ASP 120 CB ) 23.206 ( PROT ASP 120 CG ) 23.206 ( PROT ASP 120 OD1 ) 23.206 ( PROT ASP 120 OD2 ) 23.206 ( PROT ASP 120 C ) 29.007 ( PROT ASP 120 O ) 29.007 ( PROT ILE 121 N ) 29.007 ( PROT ILE 121 H ) 23.206 ( PROT ILE 121 CA ) 29.007 ( PROT ILE 121 CB ) 23.206 ( PROT ILE 121 CG2 ) 23.206 ( PROT ILE 121 CG1 ) 23.206 ( PROT ILE 121 CD ) 23.206 ( PROT ILE 121 C ) 29.007 ( PROT ILE 121 O ) 29.007 ( PROT CYS 122 N ) 29.007 ( PROT CYS 122 H ) 23.206 ( PROT CYS 122 CA ) 29.007 ( PROT CYS 122 CB ) 23.206 ( PROT CYS 122 SG ) 23.206 ( PROT CYS 122 C ) 29.007 ( PROT CYS 122 O ) 29.007 ( PROT GLY 123 N ) 29.007 ( PROT GLY 123 H ) 23.206 ( PROT GLY 123 CA ) 29.007 ( PROT GLY 123 C ) 29.007 ( PROT GLY 123 O ) 29.007 ( PROT PRO 124 N ) 29.007 ( PROT PRO 124 CD ) 23.206 ( PROT PRO 124 CA ) 29.007 ( PROT PRO 124 CB ) 23.206 ( PROT PRO 124 CG ) 23.206 ( PROT PRO 124 C ) 29.007 ( PROT PRO 124 O ) 29.007 ( PROT GLY 125 N ) 29.007 ( PROT GLY 125 H ) 23.206 ( PROT GLY 125 CA ) 29.007 ( PROT GLY 125 C ) 29.007 ( PROT GLY 125 O ) 29.007 ( PROT THR 126 N ) 29.007 ( PROT THR 126 H ) 23.206 ( PROT THR 126 CA ) 29.007 ( PROT THR 126 CB ) 23.206 ( PROT THR 126 OG1 ) 23.206 ( PROT THR 126 HG1 ) 23.206 ( PROT THR 126 CG2 ) 23.206 ( PROT THR 126 C ) 29.007 ( PROT THR 126 O ) 29.007 ( PROT LYS 127 N ) 29.007 ( PROT LYS 127 H ) 23.206 ( PROT LYS 127 CA ) 29.007 ( PROT LYS 127 CB ) 23.206 ( PROT LYS 127 CG ) 23.206 ( PROT LYS 127 CD ) 23.206 ( PROT LYS 127 CE ) 23.206 ( PROT LYS 127 NZ ) 23.206 ( PROT LYS 127 HZ1 ) 23.206 ( PROT LYS 127 HZ2 ) 23.206 ( PROT LYS 127 HZ3 ) 23.206 ( PROT LYS 127 C ) 29.007 ( PROT LYS 127 O ) 29.007 ( PROT LYS 128 N ) 29.007 ( PROT LYS 128 H ) 23.206 ( PROT LYS 128 CA ) 29.007 ( PROT LYS 128 CB ) 23.206 ( PROT LYS 128 CG ) 23.206 ( PROT LYS 128 CD ) 23.206 ( PROT LYS 128 CE ) 23.206 ( PROT LYS 128 NZ ) 23.206 ( PROT LYS 128 HZ1 ) 23.206 ( PROT LYS 128 HZ2 ) 23.206 ( PROT LYS 128 HZ3 ) 23.206 ( PROT LYS 128 C ) 29.007 ( PROT LYS 128 O ) 29.007 ( PROT VAL 129 N ) 29.007 ( PROT VAL 129 H ) 23.206 ( PROT VAL 129 CA ) 29.007 ( PROT VAL 129 CB ) 23.206 ( PROT VAL 129 CG1 ) 23.206 ( PROT VAL 129 CG2 ) 23.206 ( PROT VAL 129 C ) 29.007 ( PROT VAL 129 O ) 29.007 ( PROT HIS 130 N ) 29.007 ( PROT HIS 130 H ) 23.206 ( PROT HIS 130 CA ) 29.007 ( PROT HIS 130 CB ) 23.206 ( PROT HIS 130 CG ) 23.206 ( PROT HIS 130 ND1 ) 23.206 ( PROT HIS 130 HD1 ) 23.206 ( PROT HIS 130 CD2 ) 23.206 ( PROT HIS 130 NE2 ) 23.206 ( PROT HIS 130 CE1 ) 23.206 ( PROT HIS 130 C ) 29.007 ( PROT HIS 130 O ) 29.007 ( PROT VAL 131 N ) 29.007 ( PROT VAL 131 H ) 23.206 ( PROT VAL 131 CA ) 29.007 ( PROT VAL 131 CB ) 23.206 ( PROT VAL 131 CG1 ) 23.206 ( PROT VAL 131 CG2 ) 23.206 ( PROT VAL 131 C ) 29.007 ( PROT VAL 131 O ) 29.007 ( PROT ILE 132 N ) 29.007 ( PROT ILE 132 H ) 23.206 ( PROT ILE 132 CA ) 29.007 ( PROT ILE 132 CB ) 23.206 ( PROT ILE 132 CG2 ) 23.206 ( PROT ILE 132 CG1 ) 23.206 ( PROT ILE 132 CD ) 23.206 ( PROT ILE 132 C ) 29.007 ( PROT ILE 132 O ) 29.007 ( PROT PHE 133 N ) 29.007 ( PROT PHE 133 H ) 23.206 ( PROT PHE 133 CA ) 29.007 ( PROT PHE 133 CB ) 23.206 ( PROT PHE 133 CG ) 23.206 ( PROT PHE 133 CD1 ) 23.206 ( PROT PHE 133 CD2 ) 23.206 ( PROT PHE 133 CE1 ) 23.206 ( PROT PHE 133 CE2 ) 23.206 ( PROT PHE 133 CZ ) 23.206 ( PROT PHE 133 C ) 29.007 ( PROT PHE 133 O ) 29.007 ( PROT ASN 134 N ) 29.007 ( PROT ASN 134 H ) 23.206 ( PROT ASN 134 CA ) 29.007 ( PROT ASN 134 CB ) 23.206 ( PROT ASN 134 CG ) 23.206 ( PROT ASN 134 OD1 ) 23.206 ( PROT ASN 134 ND2 ) 23.206 ( PROT ASN 134 HD21 ) 23.206 ( PROT ASN 134 HD22 ) 23.206 ( PROT ASN 134 C ) 29.007 ( PROT ASN 134 O ) 29.007 ( PROT TYR 135 N ) 29.007 ( PROT TYR 135 H ) 23.206 ( PROT TYR 135 CA ) 29.007 ( PROT TYR 135 CB ) 23.206 ( PROT TYR 135 CG ) 23.206 ( PROT TYR 135 CD1 ) 23.206 ( PROT TYR 135 CE1 ) 23.206 ( PROT TYR 135 CD2 ) 23.206 ( PROT TYR 135 CE2 ) 23.206 ( PROT TYR 135 CZ ) 23.206 ( PROT TYR 135 OH ) 23.206 ( PROT TYR 135 HH ) 23.206 ( PROT TYR 135 C ) 29.007 ( PROT TYR 135 O ) 29.007 ( PROT LYS 136 N ) 29.007 ( PROT LYS 136 H ) 23.206 ( PROT LYS 136 CA ) 29.007 ( PROT LYS 136 CB ) 23.206 ( PROT LYS 136 CG ) 23.206 ( PROT LYS 136 CD ) 23.206 ( PROT LYS 136 CE ) 23.206 ( PROT LYS 136 NZ ) 23.206 ( PROT LYS 136 HZ1 ) 23.206 ( PROT LYS 136 HZ2 ) 23.206 ( PROT LYS 136 HZ3 ) 23.206 ( PROT LYS 136 C ) 29.007 ( PROT LYS 136 O ) 29.007 ( PROT GLY 137 N ) 29.007 ( PROT GLY 137 H ) 23.206 ( PROT GLY 137 CA ) 29.007 ( PROT GLY 137 C ) 29.007 ( PROT GLY 137 O ) 29.007 ( PROT LYS 138 N ) 29.007 ( PROT LYS 138 H ) 23.206 ( PROT LYS 138 CA ) 29.007 ( PROT LYS 138 CB ) 23.206 ( PROT LYS 138 CG ) 23.206 ( PROT LYS 138 CD ) 23.206 ( PROT LYS 138 CE ) 23.206 ( PROT LYS 138 NZ ) 23.206 ( PROT LYS 138 HZ1 ) 23.206 ( PROT LYS 138 HZ2 ) 23.206 ( PROT LYS 138 HZ3 ) 23.206 ( PROT LYS 138 C ) 29.007 ( PROT LYS 138 O ) 29.007 ( PROT ASN 139 N ) 29.007 ( PROT ASN 139 H ) 23.206 ( PROT ASN 139 CA ) 29.007 ( PROT ASN 139 CB ) 23.206 ( PROT ASN 139 CG ) 23.206 ( PROT ASN 139 OD1 ) 23.206 ( PROT ASN 139 ND2 ) 23.206 ( PROT ASN 139 HD21 ) 23.206 ( PROT ASN 139 HD22 ) 23.206 ( PROT ASN 139 C ) 29.007 ( PROT ASN 139 O ) 29.007 ( PROT VAL 140 N ) 29.007 ( PROT VAL 140 H ) 23.206 ( PROT VAL 140 CA ) 29.007 ( PROT VAL 140 CB ) 23.206 ( PROT VAL 140 CG1 ) 23.206 ( PROT VAL 140 CG2 ) 23.206 ( PROT VAL 140 C ) 29.007 ( PROT VAL 140 O ) 29.007 ( PROT LEU 141 N ) 29.007 ( PROT LEU 141 H ) 23.206 ( PROT LEU 141 CA ) 29.007 ( PROT LEU 141 CB ) 23.206 ( PROT LEU 141 CG ) 23.206 ( PROT LEU 141 CD1 ) 23.206 ( PROT LEU 141 CD2 ) 23.206 ( PROT LEU 141 C ) 29.007 ( PROT LEU 141 O ) 29.007 ( PROT ILE 142 N ) 29.007 ( PROT ILE 142 H ) 23.206 ( PROT ILE 142 CA ) 29.007 ( PROT ILE 142 CB ) 23.206 ( PROT ILE 142 CG2 ) 23.206 ( PROT ILE 142 CG1 ) 23.206 ( PROT ILE 142 CD ) 23.206 ( PROT ILE 142 C ) 29.007 ( PROT ILE 142 O ) 29.007 ( PROT ASN 143 N ) 29.007 ( PROT ASN 143 H ) 23.206 ( PROT ASN 143 CA ) 29.007 ( PROT ASN 143 CB ) 23.206 ( PROT ASN 143 CG ) 23.206 ( PROT ASN 143 OD1 ) 23.206 ( PROT ASN 143 ND2 ) 23.206 ( PROT ASN 143 HD21 ) 23.206 ( PROT ASN 143 HD22 ) 23.206 ( PROT ASN 143 C ) 29.007 ( PROT ASN 143 O ) 29.007 ( PROT LYS 144 N ) 29.007 ( PROT LYS 144 H ) 23.206 ( PROT LYS 144 CA ) 29.007 ( PROT LYS 144 CB ) 23.206 ( PROT LYS 144 CG ) 23.206 ( PROT LYS 144 CD ) 23.206 ( PROT LYS 144 CE ) 23.206 ( PROT LYS 144 NZ ) 23.206 ( PROT LYS 144 HZ1 ) 23.206 ( PROT LYS 144 HZ2 ) 23.206 ( PROT LYS 144 HZ3 ) 23.206 ( PROT LYS 144 C ) 29.007 ( PROT LYS 144 O ) 29.007 ( PROT ASP 145 N ) 29.007 ( PROT ASP 145 H ) 23.206 ( PROT ASP 145 CA ) 29.007 ( PROT ASP 145 CB ) 23.206 ( PROT ASP 145 CG ) 23.206 ( PROT ASP 145 OD1 ) 23.206 ( PROT ASP 145 OD2 ) 23.206 ( PROT ASP 145 C ) 29.007 ( PROT ASP 145 O ) 29.007 ( PROT ILE 146 N ) 29.007 ( PROT ILE 146 H ) 23.206 ( PROT ILE 146 CA ) 29.007 ( PROT ILE 146 CB ) 23.206 ( PROT ILE 146 CG2 ) 23.206 ( PROT ILE 146 CG1 ) 23.206 ( PROT ILE 146 CD ) 23.206 ( PROT ILE 146 C ) 29.007 ( PROT ILE 146 O ) 29.007 ( PROT ARG 147 N ) 29.007 ( PROT ARG 147 H ) 23.206 ( PROT ARG 147 CA ) 29.007 ( PROT ARG 147 CB ) 23.206 ( PROT ARG 147 CG ) 23.206 ( PROT ARG 147 CD ) 23.206 ( PROT ARG 147 NE ) 23.206 ( PROT ARG 147 HE ) 23.206 ( PROT ARG 147 CZ ) 23.206 ( PROT ARG 147 NH1 ) 23.206 ( PROT ARG 147 HH11 ) 23.206 ( PROT ARG 147 HH12 ) 23.206 ( PROT ARG 147 NH2 ) 23.206 ( PROT ARG 147 HH21 ) 23.206 ( PROT ARG 147 HH22 ) 23.206 ( PROT ARG 147 C ) 29.007 ( PROT ARG 147 O ) 29.007 ( PROT CYS 148 N ) 29.007 ( PROT CYS 148 H ) 23.206 ( PROT CYS 148 CA ) 29.007 ( PROT CYS 148 CB ) 23.206 ( PROT CYS 148 SG ) 23.206 ( PROT CYS 148 C ) 29.007 ( PROT CYS 148 O ) 29.007 ( PROT LYS 149 N ) 29.007 ( PROT LYS 149 H ) 23.206 ( PROT LYS 149 CA ) 29.007 ( PROT LYS 149 CB ) 23.206 ( PROT LYS 149 CG ) 23.206 ( PROT LYS 149 CD ) 23.206 ( PROT LYS 149 CE ) 23.206 ( PROT LYS 149 NZ ) 23.206 ( PROT LYS 149 HZ1 ) 23.206 ( PROT LYS 149 HZ2 ) 23.206 ( PROT LYS 149 HZ3 ) 23.206 ( PROT LYS 149 C ) 29.007 ( PROT LYS 149 O ) 29.007 ( PROT ASP 150 N ) 29.007 ( PROT ASP 150 H ) 23.206 ( PROT ASP 150 CA ) 29.007 ( PROT ASP 150 CB ) 23.206 ( PROT ASP 150 CG ) 23.206 ( PROT ASP 150 OD1 ) 23.206 ( PROT ASP 150 OD2 ) 23.206 ( PROT ASP 150 C ) 29.007 ( PROT ASP 150 O ) 29.007 ( PROT ASP 151 N ) 29.007 ( PROT ASP 151 H ) 23.206 ( PROT ASP 151 CA ) 29.007 ( PROT ASP 151 CB ) 23.206 ( PROT ASP 151 CG ) 23.206 ( PROT ASP 151 OD1 ) 23.206 ( PROT ASP 151 OD2 ) 23.206 ( PROT ASP 151 C ) 29.007 ( PROT ASP 151 O ) 29.007 ( PROT GLU 152 N ) 29.007 ( PROT GLU 152 H ) 23.206 ( PROT GLU 152 CA ) 29.007 ( PROT GLU 152 CB ) 23.206 ( PROT GLU 152 CG ) 23.206 ( PROT GLU 152 CD ) 23.206 ( PROT GLU 152 OE1 ) 23.206 ( PROT GLU 152 OE2 ) 23.206 ( PROT GLU 152 C ) 29.007 ( PROT GLU 152 O ) 29.007 ( PROT PHE 153 N ) 29.007 ( PROT PHE 153 H ) 23.206 ( PROT PHE 153 CA ) 29.007 ( PROT PHE 153 CB ) 23.206 ( PROT PHE 153 CG ) 23.206 ( PROT PHE 153 CD1 ) 23.206 ( PROT PHE 153 CD2 ) 23.206 ( PROT PHE 153 CE1 ) 23.206 ( PROT PHE 153 CE2 ) 23.206 ( PROT PHE 153 CZ ) 23.206 ( PROT PHE 153 C ) 29.007 ( PROT PHE 153 O ) 29.007 ( PROT THR 154 N ) 29.007 ( PROT THR 154 H ) 23.206 ( PROT THR 154 CA ) 29.007 ( PROT THR 154 CB ) 23.206 ( PROT THR 154 OG1 ) 23.206 ( PROT THR 154 HG1 ) 23.206 ( PROT THR 154 CG2 ) 23.206 ( PROT THR 154 C ) 29.007 ( PROT THR 154 O ) 29.007 ( PROT HIS 155 N ) 29.007 ( PROT HIS 155 H ) 23.206 ( PROT HIS 155 CA ) 29.007 ( PROT HIS 155 CB ) 23.206 ( PROT HIS 155 CG ) 23.206 ( PROT HIS 155 ND1 ) 23.206 ( PROT HIS 155 HD1 ) 23.206 ( PROT HIS 155 CD2 ) 23.206 ( PROT HIS 155 NE2 ) 23.206 ( PROT HIS 155 CE1 ) 23.206 ( PROT HIS 155 C ) 29.007 ( PROT HIS 155 O ) 29.007 ( PROT LEU 156 N ) 29.007 ( PROT LEU 156 H ) 23.206 ( PROT LEU 156 CA ) 29.007 ( PROT LEU 156 CB ) 23.206 ( PROT LEU 156 CG ) 23.206 ( PROT LEU 156 CD1 ) 23.206 ( PROT LEU 156 CD2 ) 23.206 ( PROT LEU 156 C ) 29.007 ( PROT LEU 156 O ) 29.007 ( PROT TYR 157 N ) 29.007 ( PROT TYR 157 H ) 23.206 ( PROT TYR 157 CA ) 29.007 ( PROT TYR 157 CB ) 23.206 ( PROT TYR 157 CG ) 23.206 ( PROT TYR 157 CD1 ) 23.206 ( PROT TYR 157 CE1 ) 23.206 ( PROT TYR 157 CD2 ) 23.206 ( PROT TYR 157 CE2 ) 23.206 ( PROT TYR 157 CZ ) 23.206 ( PROT TYR 157 OH ) 23.206 ( PROT TYR 157 HH ) 23.206 ( PROT TYR 157 C ) 29.007 ( PROT TYR 157 O ) 29.007 ( PROT THR 158 N ) 29.007 ( PROT THR 158 H ) 23.206 ( PROT THR 158 CA ) 29.007 ( PROT THR 158 CB ) 23.206 ( PROT THR 158 OG1 ) 23.206 ( PROT THR 158 HG1 ) 23.206 ( PROT THR 158 CG2 ) 23.206 ( PROT THR 158 C ) 29.007 ( PROT THR 158 O ) 29.007 ( PROT LEU 159 N ) 29.007 ( PROT LEU 159 H ) 23.206 ( PROT LEU 159 CA ) 29.007 ( PROT LEU 159 CB ) 23.206 ( PROT LEU 159 CG ) 23.206 ( PROT LEU 159 CD1 ) 23.206 ( PROT LEU 159 CD2 ) 23.206 ( PROT LEU 159 C ) 29.007 ( PROT LEU 159 O ) 29.007 ( PROT ILE 160 N ) 29.007 ( PROT ILE 160 H ) 23.206 ( PROT ILE 160 CA ) 29.007 ( PROT ILE 160 CB ) 23.206 ( PROT ILE 160 CG2 ) 23.206 ( PROT ILE 160 CG1 ) 23.206 ( PROT ILE 160 CD ) 23.206 ( PROT ILE 160 C ) 29.007 ( PROT ILE 160 O ) 29.007 ( PROT VAL 161 N ) 29.007 ( PROT VAL 161 H ) 23.206 ( PROT VAL 161 CA ) 29.007 ( PROT VAL 161 CB ) 23.206 ( PROT VAL 161 CG1 ) 23.206 ( PROT VAL 161 CG2 ) 23.206 ( PROT VAL 161 C ) 29.007 ( PROT VAL 161 O ) 29.007 ( PROT ARG 162 N ) 29.007 ( PROT ARG 162 H ) 23.206 ( PROT ARG 162 CA ) 29.007 ( PROT ARG 162 CB ) 23.206 ( PROT ARG 162 CG ) 23.206 ( PROT ARG 162 CD ) 23.206 ( PROT ARG 162 NE ) 23.206 ( PROT ARG 162 HE ) 23.206 ( PROT ARG 162 CZ ) 23.206 ( PROT ARG 162 NH1 ) 23.206 ( PROT ARG 162 HH11 ) 23.206 ( PROT ARG 162 HH12 ) 23.206 ( PROT ARG 162 NH2 ) 23.206 ( PROT ARG 162 HH21 ) 23.206 ( PROT ARG 162 HH22 ) 23.206 ( PROT ARG 162 C ) 29.007 ( PROT ARG 162 O ) 29.007 ( PROT PRO 163 N ) 29.007 ( PROT PRO 163 CD ) 23.206 ( PROT PRO 163 CA ) 29.007 ( PROT PRO 163 CB ) 23.206 ( PROT PRO 163 CG ) 23.206 ( PROT PRO 163 C ) 29.007 ( PROT PRO 163 O ) 29.007 ( PROT ASP 164 N ) 29.007 ( PROT ASP 164 H ) 23.206 ( PROT ASP 164 CA ) 29.007 ( PROT ASP 164 CB ) 23.206 ( PROT ASP 164 CG ) 23.206 ( PROT ASP 164 OD1 ) 23.206 ( PROT ASP 164 OD2 ) 23.206 ( PROT ASP 164 C ) 29.007 ( PROT ASP 164 O ) 29.007 ( PROT ASN 165 N ) 29.007 ( PROT ASN 165 H ) 23.206 ( PROT ASN 165 CA ) 29.007 ( PROT ASN 165 CB ) 23.206 ( PROT ASN 165 CG ) 23.206 ( PROT ASN 165 OD1 ) 23.206 ( PROT ASN 165 ND2 ) 23.206 ( PROT ASN 165 HD21 ) 23.206 ( PROT ASN 165 HD22 ) 23.206 ( PROT ASN 165 C ) 29.007 ( PROT ASN 165 O ) 29.007 ( PROT THR 166 N ) 29.007 ( PROT THR 166 H ) 23.206 ( PROT THR 166 CA ) 29.007 ( PROT THR 166 CB ) 23.206 ( PROT THR 166 OG1 ) 23.206 ( PROT THR 166 HG1 ) 23.206 ( PROT THR 166 CG2 ) 23.206 ( PROT THR 166 C ) 29.007 ( PROT THR 166 O ) 29.007 ( PROT TYR 167 N ) 29.007 ( PROT TYR 167 H ) 23.206 ( PROT TYR 167 CA ) 29.007 ( PROT TYR 167 CB ) 23.206 ( PROT TYR 167 CG ) 23.206 ( PROT TYR 167 CD1 ) 23.206 ( PROT TYR 167 CE1 ) 23.206 ( PROT TYR 167 CD2 ) 23.206 ( PROT TYR 167 CE2 ) 23.206 ( PROT TYR 167 CZ ) 23.206 ( PROT TYR 167 OH ) 23.206 ( PROT TYR 167 HH ) 23.206 ( PROT TYR 167 C ) 29.007 ( PROT TYR 167 O ) 29.007 ( PROT GLU 168 N ) 29.007 ( PROT GLU 168 H ) 23.206 ( PROT GLU 168 CA ) 29.007 ( PROT GLU 168 CB ) 23.206 ( PROT GLU 168 CG ) 23.206 ( PROT GLU 168 CD ) 23.206 ( PROT GLU 168 OE1 ) 23.206 ( PROT GLU 168 OE2 ) 23.206 ( PROT GLU 168 C ) 29.007 ( PROT GLU 168 O ) 29.007 ( PROT VAL 169 N ) 29.007 ( PROT VAL 169 H ) 23.206 ( PROT VAL 169 CA ) 29.007 ( PROT VAL 169 CB ) 23.206 ( PROT VAL 169 CG1 ) 23.206 ( PROT VAL 169 CG2 ) 23.206 ( PROT VAL 169 C ) 29.007 ( PROT VAL 169 O ) 29.007 ( PROT LYS 170 N ) 29.007 ( PROT LYS 170 H ) 23.206 ( PROT LYS 170 CA ) 29.007 ( PROT LYS 170 CB ) 23.206 ( PROT LYS 170 CG ) 23.206 ( PROT LYS 170 CD ) 23.206 ( PROT LYS 170 CE ) 23.206 ( PROT LYS 170 NZ ) 23.206 ( PROT LYS 170 HZ1 ) 23.206 ( PROT LYS 170 HZ2 ) 23.206 ( PROT LYS 170 HZ3 ) 23.206 ( PROT LYS 170 C ) 29.007 ( PROT LYS 170 O ) 29.007 ( PROT ILE 171 N ) 29.007 ( PROT ILE 171 H ) 23.206 ( PROT ILE 171 CA ) 29.007 ( PROT ILE 171 CB ) 23.206 ( PROT ILE 171 CG2 ) 23.206 ( PROT ILE 171 CG1 ) 23.206 ( PROT ILE 171 CD ) 23.206 ( PROT ILE 171 C ) 29.007 ( PROT ILE 171 O ) 29.007 ( PROT ASP 172 N ) 29.007 ( PROT ASP 172 H ) 23.206 ( PROT ASP 172 CA ) 29.007 ( PROT ASP 172 CB ) 23.206 ( PROT ASP 172 CG ) 23.206 ( PROT ASP 172 OD1 ) 23.206 ( PROT ASP 172 OD2 ) 23.206 ( PROT ASP 172 C ) 29.007 ( PROT ASP 172 O ) 29.007 ( PROT ASN 173 N ) 29.007 ( PROT ASN 173 H ) 23.206 ( PROT ASN 173 CA ) 29.007 ( PROT ASN 173 CB ) 23.206 ( PROT ASN 173 CG ) 23.206 ( PROT ASN 173 OD1 ) 23.206 ( PROT ASN 173 ND2 ) 23.206 ( PROT ASN 173 HD21 ) 23.206 ( PROT ASN 173 HD22 ) 23.206 ( PROT ASN 173 C ) 29.007 ( PROT ASN 173 O ) 29.007 ( PROT SER 174 N ) 29.007 ( PROT SER 174 H ) 23.206 ( PROT SER 174 CA ) 29.007 ( PROT SER 174 CB ) 23.206 ( PROT SER 174 OG ) 23.206 ( PROT SER 174 HG ) 23.206 ( PROT SER 174 C ) 29.007 ( PROT SER 174 O ) 29.007 ( PROT GLN 175 N ) 29.007 ( PROT GLN 175 H ) 23.206 ( PROT GLN 175 CA ) 29.007 ( PROT GLN 175 CB ) 23.206 ( PROT GLN 175 CG ) 23.206 ( PROT GLN 175 CD ) 23.206 ( PROT GLN 175 OE1 ) 23.206 ( PROT GLN 175 NE2 ) 23.206 ( PROT GLN 175 HE21 ) 23.206 ( PROT GLN 175 HE22 ) 23.206 ( PROT GLN 175 C ) 29.007 ( PROT GLN 175 O ) 29.007 ( PROT VAL 176 N ) 29.007 ( PROT VAL 176 H ) 23.206 ( PROT VAL 176 CA ) 29.007 ( PROT VAL 176 CB ) 23.206 ( PROT VAL 176 CG1 ) 23.206 ( PROT VAL 176 CG2 ) 23.206 ( PROT VAL 176 C ) 29.007 ( PROT VAL 176 O ) 29.007 ( PROT GLU 177 N ) 29.007 ( PROT GLU 177 H ) 23.206 ( PROT GLU 177 CA ) 29.007 ( PROT GLU 177 CB ) 23.206 ( PROT GLU 177 CG ) 23.206 ( PROT GLU 177 CD ) 23.206 ( PROT GLU 177 OE1 ) 23.206 ( PROT GLU 177 OE2 ) 23.206 ( PROT GLU 177 C ) 29.007 ( PROT GLU 177 O ) 29.007 ( PROT SER 178 N ) 29.007 ( PROT SER 178 H ) 23.206 ( PROT SER 178 CA ) 29.007 ( PROT SER 178 CB ) 23.206 ( PROT SER 178 OG ) 23.206 ( PROT SER 178 HG ) 23.206 ( PROT SER 178 C ) 29.007 ( PROT SER 178 O ) 29.007 ( PROT GLY 179 N ) 29.007 ( PROT GLY 179 H ) 23.206 ( PROT GLY 179 CA ) 29.007 ( PROT GLY 179 C ) 29.007 ( PROT GLY 179 O ) 29.007 ( PROT SER 180 N ) 29.007 ( PROT SER 180 H ) 23.206 ( PROT SER 180 CA ) 29.007 ( PROT SER 180 CB ) 23.206 ( PROT SER 180 OG ) 23.206 ( PROT SER 180 HG ) 23.206 ( PROT SER 180 C ) 29.007 ( PROT SER 180 O ) 29.007 ( PROT LEU 181 N ) 29.007 ( PROT LEU 181 H ) 23.206 ( PROT LEU 181 CA ) 29.007 ( PROT LEU 181 CB ) 23.206 ( PROT LEU 181 CG ) 23.206 ( PROT LEU 181 CD1 ) 23.206 ( PROT LEU 181 CD2 ) 23.206 ( PROT LEU 181 C ) 29.007 ( PROT LEU 181 O ) 29.007 ( PROT GLU 182 N ) 29.007 ( PROT GLU 182 H ) 23.206 ( PROT GLU 182 CA ) 29.007 ( PROT GLU 182 CB ) 23.206 ( PROT GLU 182 CG ) 23.206 ( PROT GLU 182 CD ) 23.206 ( PROT GLU 182 OE1 ) 23.206 ( PROT GLU 182 OE2 ) 23.206 ( PROT GLU 182 C ) 29.007 ( PROT GLU 182 O ) 29.007 ( PROT ASP 183 N ) 29.007 ( PROT ASP 183 H ) 23.206 ( PROT ASP 183 CA ) 29.007 ( PROT ASP 183 CB ) 23.206 ( PROT ASP 183 CG ) 23.206 ( PROT ASP 183 OD1 ) 23.206 ( PROT ASP 183 OD2 ) 23.206 ( PROT ASP 183 C ) 29.007 ( PROT ASP 183 O ) 29.007 ( PROT ASP 184 N ) 29.007 ( PROT ASP 184 H ) 23.206 ( PROT ASP 184 CA ) 29.007 ( PROT ASP 184 CB ) 23.206 ( PROT ASP 184 CG ) 23.206 ( PROT ASP 184 OD1 ) 23.206 ( PROT ASP 184 OD2 ) 23.206 ( PROT ASP 184 C ) 29.007 ( PROT ASP 184 O ) 29.007 ( PROT TRP 185 N ) 29.007 ( PROT TRP 185 H ) 23.206 ( PROT TRP 185 CA ) 29.007 ( PROT TRP 185 CB ) 23.206 ( PROT TRP 185 CG ) 23.206 ( PROT TRP 185 CD2 ) 23.206 ( PROT TRP 185 CE2 ) 23.206 ( PROT TRP 185 CE3 ) 23.206 ( PROT TRP 185 CD1 ) 23.206 ( PROT TRP 185 NE1 ) 23.206 ( PROT TRP 185 HE1 ) 23.206 ( PROT TRP 185 CZ2 ) 23.206 ( PROT TRP 185 CZ3 ) 23.206 ( PROT TRP 185 CH2 ) 23.206 ( PROT TRP 185 C ) 29.007 ( PROT TRP 185 O ) 29.007 ( PROT ASP 186 N ) 29.007 ( PROT ASP 186 H ) 23.206 ( PROT ASP 186 CA ) 29.007 ( PROT ASP 186 CB ) 23.206 ( PROT ASP 186 CG ) 23.206 ( PROT ASP 186 OD1 ) 23.206 ( PROT ASP 186 OD2 ) 23.206 ( PROT ASP 186 C ) 29.007 ( PROT ASP 186 O ) 29.007 ( PROT PHE 187 N ) 29.007 ( PROT PHE 187 H ) 23.206 ( PROT PHE 187 CA ) 29.007 ( PROT PHE 187 CB ) 23.206 ( PROT PHE 187 CG ) 23.206 ( PROT PHE 187 CD1 ) 23.206 ( PROT PHE 187 CD2 ) 23.206 ( PROT PHE 187 CE1 ) 23.206 ( PROT PHE 187 CE2 ) 23.206 ( PROT PHE 187 CZ ) 23.206 ( PROT PHE 187 C ) 29.007 ( PROT PHE 187 O ) 29.007 ( PROT PRO 188 N ) 29.007 ( PROT PRO 188 CD ) 23.206 ( PROT PRO 188 CA ) 29.007 ( PROT PRO 188 CB ) 23.206 ( PROT PRO 188 CG ) 23.206 ( PROT PRO 188 C ) 29.007 ( PROT PRO 188 O ) 29.007 ( PROT SER 189 N ) 29.007 ( PROT SER 189 H ) 23.206 ( PROT SER 189 CA ) 29.007 ( PROT SER 189 CB ) 23.206 ( PROT SER 189 OG ) 23.206 ( PROT SER 189 HG ) 23.206 ( PROT SER 189 C ) 29.007 ( PROT SER 189 O ) 29.007 ( PROT ILE 190 N ) 29.007 ( PROT ILE 190 H ) 23.206 ( PROT ILE 190 CA ) 29.007 ( PROT ILE 190 CB ) 23.206 ( PROT ILE 190 CG2 ) 23.206 ( PROT ILE 190 CG1 ) 23.206 ( PROT ILE 190 CD ) 23.206 ( PROT ILE 190 C ) 29.007 ( PROT ILE 190 O ) 29.007 ( PROT TYR 191 N ) 29.007 ( PROT TYR 191 H ) 23.206 ( PROT TYR 191 CA ) 29.007 ( PROT TYR 191 CB ) 23.206 ( PROT TYR 191 CG ) 23.206 ( PROT TYR 191 CD1 ) 23.206 ( PROT TYR 191 CE1 ) 23.206 ( PROT TYR 191 CD2 ) 23.206 ( PROT TYR 191 CE2 ) 23.206 ( PROT TYR 191 CZ ) 23.206 ( PROT TYR 191 OH ) 23.206 ( PROT TYR 191 HH ) 23.206 ( PROT TYR 191 C ) 29.007 ( PROT TYR 191 O ) 29.007 ( PROT ALA 192 N ) 29.007 ( PROT ALA 192 H ) 23.206 ( PROT ALA 192 CA ) 29.007 ( PROT ALA 192 CB ) 23.206 ( PROT ALA 192 C ) 29.007 ( PROT ALA 192 O ) 29.007 ( PROT TYR 193 N ) 29.007 ( PROT TYR 193 H ) 23.206 ( PROT TYR 193 CA ) 29.007 ( PROT TYR 193 CB ) 23.206 ( PROT TYR 193 CG ) 23.206 ( PROT TYR 193 CD1 ) 23.206 ( PROT TYR 193 CE1 ) 23.206 ( PROT TYR 193 CD2 ) 23.206 ( PROT TYR 193 CE2 ) 23.206 ( PROT TYR 193 CZ ) 23.206 ( PROT TYR 193 OH ) 23.206 ( PROT TYR 193 HH ) 23.206 ( PROT TYR 193 C ) 29.007 ( PROT TYR 193 O ) 29.007 ( PROT ASP 194 N ) 29.007 ( PROT ASP 194 H ) 23.206 ( PROT ASP 194 CA ) 29.007 ( PROT ASP 194 CB ) 23.206 ( PROT ASP 194 CG ) 23.206 ( PROT ASP 194 OD1 ) 23.206 ( PROT ASP 194 OD2 ) 23.206 ( PROT ASP 194 C ) 29.007 ( PROT ASP 194 O ) 29.007 ( PROT ASN 195 N ) 29.007 ( PROT ASN 195 H ) 23.206 ( PROT ASN 195 CA ) 29.007 ( PROT ASN 195 CB ) 23.206 ( PROT ASN 195 CG ) 23.206 ( PROT ASN 195 OD1 ) 23.206 ( PROT ASN 195 ND2 ) 23.206 ( PROT ASN 195 HD21 ) 23.206 ( PROT ASN 195 HD22 ) 23.206 ( PROT ASN 195 C ) 29.007 ( PROT ASN 195 O ) 29.007 ( PROT PHE 196 N ) 29.007 ( PROT PHE 196 H ) 23.206 ( PROT PHE 196 CA ) 29.007 ( PROT PHE 196 CB ) 23.206 ( PROT PHE 196 CG ) 23.206 ( PROT PHE 196 CD1 ) 23.206 ( PROT PHE 196 CD2 ) 23.206 ( PROT PHE 196 CE1 ) 23.206 ( PROT PHE 196 CE2 ) 23.206 ( PROT PHE 196 CZ ) 23.206 ( PROT PHE 196 C ) 29.007 ( PROT PHE 196 O ) 29.007 ( PROT GLY 197 N ) 29.007 ( PROT GLY 197 H ) 23.206 ( PROT GLY 197 CA ) 29.007 ( PROT GLY 197 C ) 29.007 ( PROT GLY 197 O ) 29.007 ( PROT VAL 198 N ) 29.007 ( PROT VAL 198 H ) 23.206 ( PROT VAL 198 CA ) 29.007 ( PROT VAL 198 CB ) 23.206 ( PROT VAL 198 CG1 ) 23.206 ( PROT VAL 198 CG2 ) 23.206 ( PROT VAL 198 C ) 29.007 ( PROT VAL 198 O ) 29.007 ( PROT LEU 199 N ) 29.007 ( PROT LEU 199 H ) 23.206 ( PROT LEU 199 CA ) 29.007 ( PROT LEU 199 CB ) 23.206 ( PROT LEU 199 CG ) 23.206 ( PROT LEU 199 CD1 ) 23.206 ( PROT LEU 199 CD2 ) 23.206 ( PROT LEU 199 C ) 29.007 ( PROT LEU 199 O ) 29.007 ( PROT GLY 200 N ) 29.007 ( PROT GLY 200 H ) 23.206 ( PROT GLY 200 CA ) 29.007 ( PROT GLY 200 C ) 29.007 ( PROT GLY 200 O ) 29.007 ( PROT LEU 201 N ) 29.007 ( PROT LEU 201 H ) 23.206 ( PROT LEU 201 CA ) 29.007 ( PROT LEU 201 CB ) 23.206 ( PROT LEU 201 CG ) 23.206 ( PROT LEU 201 CD1 ) 23.206 ( PROT LEU 201 CD2 ) 23.206 ( PROT LEU 201 C ) 29.007 ( PROT LEU 201 O ) 29.007 ( PROT ASP 202 N ) 29.007 ( PROT ASP 202 H ) 23.206 ( PROT ASP 202 CA ) 29.007 ( PROT ASP 202 CB ) 23.206 ( PROT ASP 202 CG ) 23.206 ( PROT ASP 202 OD1 ) 23.206 ( PROT ASP 202 OD2 ) 23.206 ( PROT ASP 202 C ) 29.007 ( PROT ASP 202 O ) 29.007 ( PROT LEU 203 N ) 29.007 ( PROT LEU 203 H ) 23.206 ( PROT LEU 203 CA ) 29.007 ( PROT LEU 203 CB ) 23.206 ( PROT LEU 203 CG ) 23.206 ( PROT LEU 203 CD1 ) 23.206 ( PROT LEU 203 CD2 ) 23.206 ( PROT LEU 203 C ) 29.007 ( PROT LEU 203 O ) 29.007 ( PROT TRP 204 N ) 29.007 ( PROT TRP 204 H ) 23.206 ( PROT TRP 204 CA ) 29.007 ( PROT TRP 204 CB ) 23.206 ( PROT TRP 204 CG ) 23.206 ( PROT TRP 204 CD2 ) 23.206 ( PROT TRP 204 CE2 ) 23.206 ( PROT TRP 204 CE3 ) 23.206 ( PROT TRP 204 CD1 ) 23.206 ( PROT TRP 204 NE1 ) 23.206 ( PROT TRP 204 HE1 ) 23.206 ( PROT TRP 204 CZ2 ) 23.206 ( PROT TRP 204 CZ3 ) 23.206 ( PROT TRP 204 CH2 ) 23.206 ( PROT TRP 204 C ) 29.007 ( PROT TRP 204 O ) 29.007 ( PROT GLN 205 N ) 29.007 ( PROT GLN 205 H ) 23.206 ( PROT GLN 205 CA ) 29.007 ( PROT GLN 205 CB ) 23.206 ( PROT GLN 205 CG ) 23.206 ( PROT GLN 205 CD ) 23.206 ( PROT GLN 205 OE1 ) 23.206 ( PROT GLN 205 NE2 ) 23.206 ( PROT GLN 205 HE21 ) 23.206 ( PROT GLN 205 HE22 ) 23.206 ( PROT GLN 205 C ) 29.007 ( PROT GLN 205 O ) 29.007 ( PROT VAL 206 N ) 29.007 ( PROT VAL 206 H ) 23.206 ( PROT VAL 206 CA ) 29.007 ( PROT VAL 206 CB ) 23.206 ( PROT VAL 206 CG1 ) 23.206 ( PROT VAL 206 CG2 ) 23.206 ( PROT VAL 206 C ) 29.007 ( PROT VAL 206 O ) 29.007 ( PROT LYS 207 N ) 29.007 ( PROT LYS 207 H ) 23.206 ( PROT LYS 207 CA ) 29.007 ( PROT LYS 207 CB ) 23.206 ( PROT LYS 207 CG ) 23.206 ( PROT LYS 207 CD ) 23.206 ( PROT LYS 207 CE ) 23.206 ( PROT LYS 207 NZ ) 23.206 ( PROT LYS 207 HZ1 ) 23.206 ( PROT LYS 207 HZ2 ) 23.206 ( PROT LYS 207 HZ3 ) 23.206 ( PROT LYS 207 C ) 29.007 ( PROT LYS 207 O ) 29.007 ( PROT SER 208 N ) 29.007 ( PROT SER 208 H ) 23.206 ( PROT SER 208 CA ) 29.007 ( PROT SER 208 CB ) 23.206 ( PROT SER 208 OG ) 23.206 ( PROT SER 208 HG ) 23.206 ( PROT SER 208 C ) 29.007 ( PROT SER 208 O ) 29.007 ( PROT GLY 209 N ) 29.007 ( PROT GLY 209 H ) 23.206 ( PROT GLY 209 CA ) 29.007 ( PROT GLY 209 C ) 29.007 ( PROT GLY 209 O ) 29.007 ( PROT THR 210 N ) 29.007 ( PROT THR 210 H ) 23.206 ( PROT THR 210 CA ) 29.007 ( PROT THR 210 CB ) 23.206 ( PROT THR 210 OG1 ) 23.206 ( PROT THR 210 HG1 ) 23.206 ( PROT THR 210 CG2 ) 23.206 ( PROT THR 210 C ) 29.007 ( PROT THR 210 O ) 29.007 ( PROT ILE 211 N ) 29.007 ( PROT ILE 211 H ) 23.206 ( PROT ILE 211 CA ) 29.007 ( PROT ILE 211 CB ) 23.206 ( PROT ILE 211 CG2 ) 23.206 ( PROT ILE 211 CG1 ) 23.206 ( PROT ILE 211 CD ) 23.206 ( PROT ILE 211 C ) 29.007 ( PROT ILE 211 O ) 29.007 ( PROT PHE 212 N ) 29.007 ( PROT PHE 212 H ) 23.206 ( PROT PHE 212 CA ) 29.007 ( PROT PHE 212 CB ) 23.206 ( PROT PHE 212 CG ) 23.206 ( PROT PHE 212 CD1 ) 23.206 ( PROT PHE 212 CD2 ) 23.206 ( PROT PHE 212 CE1 ) 23.206 ( PROT PHE 212 CE2 ) 23.206 ( PROT PHE 212 CZ ) 23.206 ( PROT PHE 212 C ) 29.007 ( PROT PHE 212 O ) 29.007 ( PROT ASP 213 N ) 29.007 ( PROT ASP 213 H ) 23.206 ( PROT ASP 213 CA ) 29.007 ( PROT ASP 213 CB ) 23.206 ( PROT ASP 213 CG ) 23.206 ( PROT ASP 213 OD1 ) 23.206 ( PROT ASP 213 OD2 ) 23.206 ( PROT ASP 213 C ) 29.007 ( PROT ASP 213 O ) 29.007 ( PROT ASN 214 N ) 29.007 ( PROT ASN 214 H ) 23.206 ( PROT ASN 214 CA ) 29.007 ( PROT ASN 214 CB ) 23.206 ( PROT ASN 214 CG ) 23.206 ( PROT ASN 214 OD1 ) 23.206 ( PROT ASN 214 ND2 ) 23.206 ( PROT ASN 214 HD21 ) 23.206 ( PROT ASN 214 HD22 ) 23.206 ( PROT ASN 214 C ) 29.007 ( PROT ASN 214 O ) 29.007 ( PROT PHE 215 N ) 29.007 ( PROT PHE 215 H ) 23.206 ( PROT PHE 215 CA ) 29.007 ( PROT PHE 215 CB ) 23.206 ( PROT PHE 215 CG ) 23.206 ( PROT PHE 215 CD1 ) 23.206 ( PROT PHE 215 CD2 ) 23.206 ( PROT PHE 215 CE1 ) 23.206 ( PROT PHE 215 CE2 ) 23.206 ( PROT PHE 215 CZ ) 23.206 ( PROT PHE 215 C ) 29.007 ( PROT PHE 215 O ) 29.007 ( PROT LEU 216 N ) 29.007 ( PROT LEU 216 H ) 23.206 ( PROT LEU 216 CA ) 29.007 ( PROT LEU 216 CB ) 23.206 ( PROT LEU 216 CG ) 23.206 ( PROT LEU 216 CD1 ) 23.206 ( PROT LEU 216 CD2 ) 23.206 ( PROT LEU 216 C ) 29.007 ( PROT LEU 216 O ) 29.007 ( PROT ILE 217 N ) 29.007 ( PROT ILE 217 H ) 23.206 ( PROT ILE 217 CA ) 29.007 ( PROT ILE 217 CB ) 23.206 ( PROT ILE 217 CG2 ) 23.206 ( PROT ILE 217 CG1 ) 23.206 ( PROT ILE 217 CD ) 23.206 ( PROT ILE 217 C ) 29.007 ( PROT ILE 217 O ) 29.007 ( PROT THR 218 N ) 29.007 ( PROT THR 218 H ) 23.206 ( PROT THR 218 CA ) 29.007 ( PROT THR 218 CB ) 23.206 ( PROT THR 218 OG1 ) 23.206 ( PROT THR 218 HG1 ) 23.206 ( PROT THR 218 CG2 ) 23.206 ( PROT THR 218 C ) 29.007 ( PROT THR 218 O ) 29.007 ( PROT ASN 219 N ) 29.007 ( PROT ASN 219 H ) 23.206 ( PROT ASN 219 CA ) 29.007 ( PROT ASN 219 CB ) 23.206 ( PROT ASN 219 CG ) 23.206 ( PROT ASN 219 OD1 ) 23.206 ( PROT ASN 219 ND2 ) 23.206 ( PROT ASN 219 HD21 ) 23.206 ( PROT ASN 219 HD22 ) 23.206 ( PROT ASN 219 C ) 29.007 ( PROT ASN 219 O ) 29.007 ( PROT ASP 220 N ) 29.007 ( PROT ASP 220 H ) 23.206 ( PROT ASP 220 CA ) 29.007 ( PROT ASP 220 CB ) 23.206 ( PROT ASP 220 CG ) 23.206 ( PROT ASP 220 OD1 ) 23.206 ( PROT ASP 220 OD2 ) 23.206 ( PROT ASP 220 C ) 29.007 ( PROT ASP 220 O ) 29.007 ( PROT GLU 221 N ) 29.007 ( PROT GLU 221 H ) 23.206 ( PROT GLU 221 CA ) 29.007 ( PROT GLU 221 CB ) 23.206 ( PROT GLU 221 CG ) 23.206 ( PROT GLU 221 CD ) 23.206 ( PROT GLU 221 OE1 ) 23.206 ( PROT GLU 221 OE2 ) 23.206 ( PROT GLU 221 C ) 29.007 ( PROT GLU 221 O ) 29.007 ( PROT ALA 222 N ) 29.007 ( PROT ALA 222 H ) 23.206 ( PROT ALA 222 CA ) 29.007 ( PROT ALA 222 CB ) 23.206 ( PROT ALA 222 C ) 29.007 ( PROT ALA 222 O ) 29.007 ( PROT TYR 223 N ) 29.007 ( PROT TYR 223 H ) 23.206 ( PROT TYR 223 CA ) 29.007 ( PROT TYR 223 CB ) 23.206 ( PROT TYR 223 CG ) 23.206 ( PROT TYR 223 CD1 ) 23.206 ( PROT TYR 223 CE1 ) 23.206 ( PROT TYR 223 CD2 ) 23.206 ( PROT TYR 223 CE2 ) 23.206 ( PROT TYR 223 CZ ) 23.206 ( PROT TYR 223 OH ) 23.206 ( PROT TYR 223 HH ) 23.206 ( PROT TYR 223 C ) 29.007 ( PROT TYR 223 O ) 29.007 ( PROT ALA 224 N ) 29.007 ( PROT ALA 224 H ) 23.206 ( PROT ALA 224 CA ) 29.007 ( PROT ALA 224 CB ) 23.206 ( PROT ALA 224 C ) 29.007 ( PROT ALA 224 O ) 29.007 ( PROT GLU 225 N ) 29.007 ( PROT GLU 225 H ) 23.206 ( PROT GLU 225 CA ) 29.007 ( PROT GLU 225 CB ) 23.206 ( PROT GLU 225 CG ) 23.206 ( PROT GLU 225 CD ) 23.206 ( PROT GLU 225 OE1 ) 23.206 ( PROT GLU 225 OE2 ) 23.206 ( PROT GLU 225 C ) 29.007 ( PROT GLU 225 O ) 29.007 ( PROT GLU 226 N ) 29.007 ( PROT GLU 226 H ) 23.206 ( PROT GLU 226 CA ) 29.007 ( PROT GLU 226 CB ) 23.206 ( PROT GLU 226 CG ) 23.206 ( PROT GLU 226 CD ) 23.206 ( PROT GLU 226 OE1 ) 23.206 ( PROT GLU 226 OE2 ) 23.206 ( PROT GLU 226 C ) 29.007 ( PROT GLU 226 O ) 29.007 ( PROT PHE 227 N ) 29.007 ( PROT PHE 227 H ) 23.206 ( PROT PHE 227 CA ) 29.007 ( PROT PHE 227 CB ) 23.206 ( PROT PHE 227 CG ) 23.206 ( PROT PHE 227 CD1 ) 23.206 ( PROT PHE 227 CD2 ) 23.206 ( PROT PHE 227 CE1 ) 23.206 ( PROT PHE 227 CE2 ) 23.206 ( PROT PHE 227 CZ ) 23.206 ( PROT PHE 227 C ) 29.007 ( PROT PHE 227 O ) 29.007 ( PROT GLY 228 N ) 29.007 ( PROT GLY 228 H ) 23.206 ( PROT GLY 228 CA ) 29.007 ( PROT GLY 228 C ) 29.007 ( PROT GLY 228 O ) 29.007 ( PROT ASN 229 N ) 29.007 ( PROT ASN 229 H ) 23.206 ( PROT ASN 229 CA ) 29.007 ( PROT ASN 229 CB ) 23.206 ( PROT ASN 229 CG ) 23.206 ( PROT ASN 229 OD1 ) 23.206 ( PROT ASN 229 ND2 ) 23.206 ( PROT ASN 229 HD21 ) 23.206 ( PROT ASN 229 HD22 ) 23.206 ( PROT ASN 229 C ) 29.007 ( PROT ASN 229 O ) 29.007 ( PROT GLU 230 N ) 29.007 ( PROT GLU 230 H ) 23.206 ( PROT GLU 230 CA ) 29.007 ( PROT GLU 230 CB ) 23.206 ( PROT GLU 230 CG ) 23.206 ( PROT GLU 230 CD ) 23.206 ( PROT GLU 230 OE1 ) 23.206 ( PROT GLU 230 OE2 ) 23.206 ( PROT GLU 230 C ) 29.007 ( PROT GLU 230 O ) 29.007 ( PROT THR 231 N ) 29.007 ( PROT THR 231 H ) 23.206 ( PROT THR 231 CA ) 29.007 ( PROT THR 231 CB ) 23.206 ( PROT THR 231 OG1 ) 23.206 ( PROT THR 231 HG1 ) 23.206 ( PROT THR 231 CG2 ) 23.206 ( PROT THR 231 C ) 29.007 ( PROT THR 231 O ) 29.007 ( PROT TRP 232 N ) 29.007 ( PROT TRP 232 H ) 23.206 ( PROT TRP 232 CA ) 29.007 ( PROT TRP 232 CB ) 23.206 ( PROT TRP 232 CG ) 23.206 ( PROT TRP 232 CD2 ) 23.206 ( PROT TRP 232 CE2 ) 23.206 ( PROT TRP 232 CE3 ) 23.206 ( PROT TRP 232 CD1 ) 23.206 ( PROT TRP 232 NE1 ) 23.206 ( PROT TRP 232 HE1 ) 23.206 ( PROT TRP 232 CZ2 ) 23.206 ( PROT TRP 232 CZ3 ) 23.206 ( PROT TRP 232 CH2 ) 23.206 ( PROT TRP 232 C ) 29.007 ( PROT TRP 232 O ) 29.007 ( PROT GLY 233 N ) 29.007 ( PROT GLY 233 H ) 23.206 ( PROT GLY 233 CA ) 29.007 ( PROT GLY 233 C ) 29.007 ( PROT GLY 233 O ) 29.007 ( PROT VAL 234 N ) 29.007 ( PROT VAL 234 H ) 23.206 ( PROT VAL 234 CA ) 29.007 ( PROT VAL 234 CB ) 23.206 ( PROT VAL 234 CG1 ) 23.206 ( PROT VAL 234 CG2 ) 23.206 ( PROT VAL 234 C ) 29.007 ( PROT VAL 234 O ) 29.007 ( PROT THR 235 N ) 29.007 ( PROT THR 235 H ) 23.206 ( PROT THR 235 CA ) 29.007 ( PROT THR 235 CB ) 23.206 ( PROT THR 235 OG1 ) 23.206 ( PROT THR 235 HG1 ) 23.206 ( PROT THR 235 CG2 ) 23.206 ( PROT THR 235 C ) 29.007 ( PROT THR 235 O ) 29.007 ( PROT LYS 236 N ) 29.007 ( PROT LYS 236 H ) 23.206 ( PROT LYS 236 CA ) 29.007 ( PROT LYS 236 CB ) 23.206 ( PROT LYS 236 CG ) 23.206 ( PROT LYS 236 CD ) 23.206 ( PROT LYS 236 CE ) 23.206 ( PROT LYS 236 NZ ) 23.206 ( PROT LYS 236 HZ1 ) 23.206 ( PROT LYS 236 HZ2 ) 23.206 ( PROT LYS 236 HZ3 ) 23.206 ( PROT LYS 236 C ) 29.007 ( PROT LYS 236 O ) 29.007 ( PROT ALA 237 N ) 29.007 ( PROT ALA 237 H ) 23.206 ( PROT ALA 237 CA ) 29.007 ( PROT ALA 237 CB ) 23.206 ( PROT ALA 237 C ) 29.007 ( PROT ALA 237 O ) 29.007 ( PROT ALA 238 N ) 29.007 ( PROT ALA 238 H ) 23.206 ( PROT ALA 238 CA ) 29.007 ( PROT ALA 238 CB ) 23.206 ( PROT ALA 238 C ) 29.007 ( PROT ALA 238 O ) 29.007 ( PROT GLU 239 N ) 29.007 ( PROT GLU 239 H ) 23.206 ( PROT GLU 239 CA ) 29.007 ( PROT GLU 239 CB ) 23.206 ( PROT GLU 239 CG ) 23.206 ( PROT GLU 239 CD ) 23.206 ( PROT GLU 239 OE1 ) 23.206 ( PROT GLU 239 OE2 ) 23.206 ( PROT GLU 239 C ) 29.007 ( PROT GLU 239 O ) 29.007 ( PROT LYS 240 N ) 29.007 ( PROT LYS 240 H ) 23.206 ( PROT LYS 240 CA ) 29.007 ( PROT LYS 240 CB ) 23.206 ( PROT LYS 240 CG ) 23.206 ( PROT LYS 240 CD ) 23.206 ( PROT LYS 240 CE ) 23.206 ( PROT LYS 240 NZ ) 23.206 ( PROT LYS 240 HZ1 ) 23.206 ( PROT LYS 240 HZ2 ) 23.206 ( PROT LYS 240 HZ3 ) 23.206 ( PROT LYS 240 C ) 29.007 ( PROT LYS 240 O ) 29.007 ( PROT GLN 241 N ) 29.007 ( PROT GLN 241 H ) 23.206 ( PROT GLN 241 CA ) 29.007 ( PROT GLN 241 CB ) 23.206 ( PROT GLN 241 CG ) 23.206 ( PROT GLN 241 CD ) 23.206 ( PROT GLN 241 OE1 ) 23.206 ( PROT GLN 241 NE2 ) 23.206 ( PROT GLN 241 HE21 ) 23.206 ( PROT GLN 241 HE22 ) 23.206 ( PROT GLN 241 C ) 29.007 ( PROT GLN 241 O ) 29.007 ( PROT MET 242 N ) 29.007 ( PROT MET 242 H ) 23.206 ( PROT MET 242 CA ) 29.007 ( PROT MET 242 CB ) 23.206 ( PROT MET 242 CG ) 23.206 ( PROT MET 242 SD ) 23.206 ( PROT MET 242 CE ) 23.206 ( PROT MET 242 C ) 29.007 ( PROT MET 242 O ) 29.007 ( PROT LYS 243 N ) 29.007 ( PROT LYS 243 H ) 23.206 ( PROT LYS 243 CA ) 29.007 ( PROT LYS 243 CB ) 23.206 ( PROT LYS 243 CG ) 23.206 ( PROT LYS 243 CD ) 23.206 ( PROT LYS 243 CE ) 23.206 ( PROT LYS 243 NZ ) 23.206 ( PROT LYS 243 HZ1 ) 23.206 ( PROT LYS 243 HZ2 ) 23.206 ( PROT LYS 243 HZ3 ) 23.206 ( PROT LYS 243 C ) 29.007 ( PROT LYS 243 O ) 29.007 ( PROT ASP 244 N ) 29.007 ( PROT ASP 244 H ) 23.206 ( PROT ASP 244 CA ) 29.007 ( PROT ASP 244 CB ) 23.206 ( PROT ASP 244 CG ) 23.206 ( PROT ASP 244 OD1 ) 23.206 ( PROT ASP 244 OD2 ) 23.206 ( PROT ASP 244 C ) 29.007 ( PROT ASP 244 O ) 29.007 ( PROT LYS 245 N ) 29.007 ( PROT LYS 245 H ) 23.206 ( PROT LYS 245 CA ) 29.007 ( PROT LYS 245 CB ) 23.206 ( PROT LYS 245 CG ) 23.206 ( PROT LYS 245 CD ) 23.206 ( PROT LYS 245 CE ) 23.206 ( PROT LYS 245 NZ ) 23.206 ( PROT LYS 245 HZ1 ) 23.206 ( PROT LYS 245 HZ2 ) 23.206 ( PROT LYS 245 HZ3 ) 23.206 ( PROT LYS 245 C ) 29.007 ( PROT LYS 245 O ) 29.007 ( PROT GLN 246 N ) 29.007 ( PROT GLN 246 H ) 23.206 ( PROT GLN 246 CA ) 29.007 ( PROT GLN 246 CB ) 23.206 ( PROT GLN 246 CG ) 23.206 ( PROT GLN 246 CD ) 23.206 ( PROT GLN 246 OE1 ) 23.206 ( PROT GLN 246 NE2 ) 23.206 ( PROT GLN 246 HE21 ) 23.206 ( PROT GLN 246 HE22 ) 23.206 ( PROT GLN 246 C ) 29.007 ( PROT GLN 246 O ) 29.007 ( PROT ASP 247 N ) 29.007 ( PROT ASP 247 H ) 23.206 ( PROT ASP 247 CA ) 29.007 ( PROT ASP 247 CB ) 23.206 ( PROT ASP 247 CG ) 23.206 ( PROT ASP 247 OD1 ) 23.206 ( PROT ASP 247 OD2 ) 23.206 ( PROT ASP 247 C ) 29.007 ( PROT ASP 247 O ) 29.007 ( PROT GLU 248 N ) 29.007 ( PROT GLU 248 H ) 23.206 ( PROT GLU 248 CA ) 29.007 ( PROT GLU 248 CB ) 23.206 ( PROT GLU 248 CG ) 23.206 ( PROT GLU 248 CD ) 23.206 ( PROT GLU 248 OE1 ) 23.206 ( PROT GLU 248 OE2 ) 23.206 ( PROT GLU 248 C ) 29.007 ( PROT GLU 248 O ) 29.007 ( PROT GLU 249 N ) 29.007 ( PROT GLU 249 H ) 23.206 ( PROT GLU 249 CA ) 29.007 ( PROT GLU 249 CB ) 23.206 ( PROT GLU 249 CG ) 23.206 ( PROT GLU 249 CD ) 23.206 ( PROT GLU 249 OE1 ) 23.206 ( PROT GLU 249 OE2 ) 23.206 ( PROT GLU 249 C ) 29.007 ( PROT GLU 249 OT1 ) 23.206 ( PROT GLU 249 OT2 ) 23.206 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36015 35.19872 108.53902 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00017 0.00030 0.00023 ROTATION MATRIX 1.000000 -0.000035 0.000002 0.000035 1.000000 -0.000028 -0.000002 0.000028 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 117.1849 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.219420 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.2194" Parameter: A <- "0.2194" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41975 35.27419 108.71638 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00130 0.00046 -0.00243 ROTATION MATRIX 1.000000 -0.000058 -0.000060 0.000058 1.000000 -0.000063 0.000060 0.000063 1.000000 AXIS OF ROTATION IS -0.603223 0.571647 -0.556184 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 16.2736 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.255648 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.2194" RDCMND substituted energy or value "?RMS" to " 0.2556" Parameter: A <- "0.2194 0.2556" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *3000 0.2194 0.2556 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 4954.65" Parameter: H <- "4954.65" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 788.66052 4954.64989 10.75866 ENER INTERN> 2567.11296 976.34499 0.00000 281.07906 53.05189 ENER EXTERN> -2091.07873 -997.84966 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " 788.66" Parameter: B <- "788.66" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to " -997.85" Parameter: C <- "-997.85" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2091.08" Parameter: C <- "-3088.93" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3088.93" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 2567.11" Parameter: D <- "2567.11" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 976.34" Parameter: D <- " 3543.45" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 281.08" Parameter: D <- " 3824.53" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 53.05" Parameter: D <- " 3877.58" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 3877.58" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 3000 ENER= 788.66 GRMS= 10.76 ELEC= -997.85 VDW= -2091.08 RDTITL> *EXTERNAL= -3088.93 INTERNAL= 3877.58 USER= 0.00 HARM= 4954.65 RDTITL> *BOND= 2567.11 ANGL= 976.34 DIHE= 281.08 IMPR= 53.05 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505922 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505921 ATOM PAIRS WERE FOUND FOR ATOM LIST 37051 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 4009.86685 -3221.20633 3.76684 0.02000 MINI INTERN> 2567.11296 976.34499 0.00000 281.07906 53.05189 MINI EXTERN> -2091.07873 -997.84966 0.00000 0.00000 0.00000 MINI CONSTR> 3221.20633 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 3916.69100 93.17585 8.22804 0.00360 MINI INTERN> 2110.37019 914.33432 0.00000 283.53510 66.30189 MINI EXTERN> -2095.25884 -1018.00530 0.00000 0.00000 0.00000 MINI CONSTR> 3655.41364 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505912 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 3835.71568 80.97532 0.85540 0.00065 MINI INTERN> 1919.91072 915.35598 0.00000 279.78135 54.85530 MINI EXTERN> -2095.01770 -1021.46925 0.00000 0.00000 0.00000 MINI CONSTR> 3782.29928 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 3825.01665 10.69902 0.69314 0.00067 MINI INTERN> 1862.08110 900.62653 0.00000 279.24469 54.64472 MINI EXTERN> -2097.97886 -1024.57932 0.00000 0.00000 0.00000 MINI CONSTR> 3850.97780 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505905 ATOM PAIRS WERE FOUND FOR ATOM LIST 37037 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 3820.51180 4.50485 1.50984 0.00070 MINI INTERN> 1829.98320 885.79522 0.00000 278.89574 54.79085 MINI EXTERN> -2101.00966 -1027.14520 0.00000 0.00000 0.00000 MINI CONSTR> 3899.20166 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 3815.81855 4.69325 0.51590 0.00030 MINI INTERN> 1788.66753 887.08795 0.00000 278.56709 54.02487 MINI EXTERN> -2101.68149 -1028.65975 0.00000 0.00000 0.00000 MINI CONSTR> 3937.81235 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505894 ATOM PAIRS WERE FOUND FOR ATOM LIST 37037 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 3814.02776 1.79079 0.58223 0.00031 MINI INTERN> 1769.96776 882.75596 0.00000 278.31823 54.06004 MINI EXTERN> -2103.05263 -1029.99425 0.00000 0.00000 0.00000 MINI CONSTR> 3961.97265 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 3813.24565 0.78211 0.81619 0.00032 MINI INTERN> 1757.25924 880.05749 0.00000 278.17251 54.16602 MINI EXTERN> -2103.99236 -1030.94659 0.00000 0.00000 0.00000 MINI CONSTR> 3978.52934 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505892 ATOM PAIRS WERE FOUND FOR ATOM LIST 37035 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 3812.14552 1.10013 0.23450 0.00014 MINI INTERN> 1753.98925 874.41553 0.00000 278.08420 53.87872 MINI EXTERN> -2105.05009 -1031.72280 0.00000 0.00000 0.00000 MINI CONSTR> 3988.55071 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 3811.70034 0.44518 0.25699 0.00014 MINI INTERN> 1746.53542 872.44873 0.00000 277.95837 53.85338 MINI EXTERN> -2105.74103 -1032.41750 0.00000 0.00000 0.00000 MINI CONSTR> 3999.06297 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505903 ATOM PAIRS WERE FOUND FOR ATOM LIST 37035 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 3811.45265 0.24769 0.34067 0.00015 MINI INTERN> 1741.82269 870.17871 0.00000 277.93376 53.69562 MINI EXTERN> -2106.30031 -1032.96811 0.00000 0.00000 0.00000 MINI CONSTR> 4007.09029 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 3811.19124 0.26141 0.10121 0.00006 MINI INTERN> 1734.96221 870.48697 0.00000 277.84305 53.62647 MINI EXTERN> -2106.53668 -1033.36680 0.00000 0.00000 0.00000 MINI CONSTR> 4014.17602 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505899 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 3811.06507 0.12617 0.08363 0.00007 MINI INTERN> 1731.83748 869.49653 0.00000 277.79201 53.58147 MINI EXTERN> -2106.87357 -1033.73015 0.00000 0.00000 0.00000 MINI CONSTR> 4018.96130 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 3810.97827 0.08681 0.15630 0.00007 MINI INTERN> 1728.11176 868.74496 0.00000 277.75681 53.47962 MINI EXTERN> -2107.16341 -1034.09919 0.00000 0.00000 0.00000 MINI CONSTR> 4024.14772 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505905 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 3810.92313 0.05514 0.16072 0.00007 MINI INTERN> 1725.77262 868.30583 0.00000 277.70433 53.46527 MINI EXTERN> -2107.38488 -1034.36969 0.00000 0.00000 0.00000 MINI CONSTR> 4027.42967 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 3810.88252 0.04061 0.16544 0.00007 MINI INTERN> 1724.28482 867.62788 0.00000 277.68798 53.40954 MINI EXTERN> -2107.58603 -1034.60229 0.00000 0.00000 0.00000 MINI CONSTR> 4030.06062 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505900 ATOM PAIRS WERE FOUND FOR ATOM LIST 37036 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 3810.83619 0.04633 0.06624 0.00003 MINI INTERN> 1724.56008 866.67280 0.00000 277.65296 53.45402 MINI EXTERN> -2107.83473 -1034.79584 0.00000 0.00000 0.00000 MINI CONSTR> 4031.12688 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 3810.81829 0.01790 0.06984 0.00003 MINI INTERN> 1723.65453 866.34866 0.00000 277.62617 53.45528 MINI EXTERN> -2107.97417 -1034.95770 0.00000 0.00000 0.00000 MINI CONSTR> 4032.66551 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505898 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 3810.80603 0.01226 0.09045 0.00003 MINI INTERN> 1722.71021 866.13258 0.00000 277.59576 53.46338 MINI EXTERN> -2108.09683 -1035.11349 0.00000 0.00000 0.00000 MINI CONSTR> 4034.11441 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 3810.79654 0.00949 0.07621 0.00004 MINI INTERN> 1722.26377 865.85219 0.00000 277.59250 53.43309 MINI EXTERN> -2108.17698 -1035.21399 0.00000 0.00000 0.00000 MINI CONSTR> 4035.04596 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505896 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 3810.78476 0.01179 0.02597 0.00002 MINI INTERN> 1720.95930 865.96826 0.00000 277.58180 53.39076 MINI EXTERN> -2108.20593 -1035.31446 0.00000 0.00000 0.00000 MINI CONSTR> 4036.40503 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 3810.78076 0.00399 0.03196 0.00002 MINI INTERN> 1720.53932 865.87605 0.00000 277.56831 53.39032 MINI EXTERN> -2108.26194 -1035.39382 0.00000 0.00000 0.00000 MINI CONSTR> 4037.06252 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505892 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 3810.77821 0.00255 0.03473 0.00002 MINI INTERN> 1720.21206 865.79077 0.00000 277.56257 53.37821 MINI EXTERN> -2108.29999 -1035.45408 0.00000 0.00000 0.00000 MINI CONSTR> 4037.58866 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 3810.77527 0.00293 0.01179 0.00001 MINI INTERN> 1720.32144 865.57904 0.00000 277.55707 53.38354 MINI EXTERN> -2108.35426 -1035.50562 0.00000 0.00000 0.00000 MINI CONSTR> 4037.79406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505893 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 3810.77385 0.00142 0.00928 0.00001 MINI INTERN> 1720.13706 865.52820 0.00000 277.55263 53.37891 MINI EXTERN> -2108.37999 -1035.54556 0.00000 0.00000 0.00000 MINI CONSTR> 4038.10259 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 120 3810.77385 0.00142 0.00928 0.00001 STPD INTERN> 1720.13706 865.52820 0.00000 277.55263 53.37891 STPD EXTERN> -2108.37999 -1035.54556 0.00000 0.00000 0.00000 STPD CONSTR> 4038.10259 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505893 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505893 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 3810.77385 0.00142 0.00928 0.00000 MINI INTERN> 1720.13706 865.52820 0.00000 277.55263 53.37891 MINI EXTERN> -2108.37999 -1035.54556 0.00000 0.00000 0.00000 MINI CONSTR> 4038.10259 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 3 3810.76941 0.00444 0.00200 0.02000 CONJ INTERN> 1719.03895 865.15123 0.00000 277.52184 53.35290 CONJ EXTERN> -2108.55849 -1035.81711 0.00000 0.00000 0.00000 CONJ CONSTR> 4040.08009 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "3600" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 15.084 ( PROT GLY 1 HT2 ) 15.084 ( PROT GLY 1 N ) 18.855 ( PROT GLY 1 HT3 ) 15.084 ( PROT GLY 1 CA ) 18.855 ( PROT GLY 1 C ) 18.855 ( PROT GLY 1 O ) 18.855 ( PROT SER 2 N ) 18.855 ( PROT SER 2 H ) 15.084 ( PROT SER 2 CA ) 18.855 ( PROT SER 2 CB ) 15.084 ( PROT SER 2 OG ) 15.084 ( PROT SER 2 HG ) 15.084 ( PROT SER 2 C ) 18.855 ( PROT SER 2 O ) 18.855 ( PROT GLU 3 N ) 18.855 ( PROT GLU 3 H ) 15.084 ( PROT GLU 3 CA ) 18.855 ( PROT GLU 3 CB ) 15.084 ( PROT GLU 3 CG ) 15.084 ( PROT GLU 3 CD ) 15.084 ( PROT GLU 3 OE1 ) 15.084 ( PROT GLU 3 OE2 ) 15.084 ( PROT GLU 3 C ) 18.855 ( PROT GLU 3 O ) 18.855 ( PROT PRO 4 N ) 18.855 ( PROT PRO 4 CD ) 15.084 ( PROT PRO 4 CA ) 18.855 ( PROT PRO 4 CB ) 15.084 ( PROT PRO 4 CG ) 15.084 ( PROT PRO 4 C ) 18.855 ( PROT PRO 4 O ) 18.855 ( PROT ALA 5 N ) 18.855 ( PROT ALA 5 H ) 15.084 ( PROT ALA 5 CA ) 18.855 ( PROT ALA 5 CB ) 15.084 ( PROT ALA 5 C ) 18.855 ( PROT ALA 5 O ) 18.855 ( PROT VAL 6 N ) 18.855 ( PROT VAL 6 H ) 15.084 ( PROT VAL 6 CA ) 18.855 ( PROT VAL 6 CB ) 15.084 ( PROT VAL 6 CG1 ) 15.084 ( PROT VAL 6 CG2 ) 15.084 ( PROT VAL 6 C ) 18.855 ( PROT VAL 6 O ) 18.855 ( PROT TYR 7 N ) 18.855 ( PROT TYR 7 H ) 15.084 ( PROT TYR 7 CA ) 18.855 ( PROT TYR 7 CB ) 15.084 ( PROT TYR 7 CG ) 15.084 ( PROT TYR 7 CD1 ) 15.084 ( PROT TYR 7 CE1 ) 15.084 ( PROT TYR 7 CD2 ) 15.084 ( PROT TYR 7 CE2 ) 15.084 ( PROT TYR 7 CZ ) 15.084 ( PROT TYR 7 OH ) 15.084 ( PROT TYR 7 HH ) 15.084 ( PROT TYR 7 C ) 18.855 ( PROT TYR 7 O ) 18.855 ( PROT PHE 8 N ) 18.855 ( PROT PHE 8 H ) 15.084 ( PROT PHE 8 CA ) 18.855 ( PROT PHE 8 CB ) 15.084 ( PROT PHE 8 CG ) 15.084 ( PROT PHE 8 CD1 ) 15.084 ( PROT PHE 8 CD2 ) 15.084 ( PROT PHE 8 CE1 ) 15.084 ( PROT PHE 8 CE2 ) 15.084 ( PROT PHE 8 CZ ) 15.084 ( PROT PHE 8 C ) 18.855 ( PROT PHE 8 O ) 18.855 ( PROT LYS 9 N ) 18.855 ( PROT LYS 9 H ) 15.084 ( PROT LYS 9 CA ) 18.855 ( PROT LYS 9 CB ) 15.084 ( PROT LYS 9 CG ) 15.084 ( PROT LYS 9 CD ) 15.084 ( PROT LYS 9 CE ) 15.084 ( PROT LYS 9 NZ ) 15.084 ( PROT LYS 9 HZ1 ) 15.084 ( PROT LYS 9 HZ2 ) 15.084 ( PROT LYS 9 HZ3 ) 15.084 ( PROT LYS 9 C ) 18.855 ( PROT LYS 9 O ) 18.855 ( PROT GLU 10 N ) 18.855 ( PROT GLU 10 H ) 15.084 ( PROT GLU 10 CA ) 18.855 ( PROT GLU 10 CB ) 15.084 ( PROT GLU 10 CG ) 15.084 ( PROT GLU 10 CD ) 15.084 ( PROT GLU 10 OE1 ) 15.084 ( PROT GLU 10 OE2 ) 15.084 ( PROT GLU 10 C ) 18.855 ( PROT GLU 10 O ) 18.855 ( PROT GLN 11 N ) 18.855 ( PROT GLN 11 H ) 15.084 ( PROT GLN 11 CA ) 18.855 ( PROT GLN 11 CB ) 15.084 ( PROT GLN 11 CG ) 15.084 ( PROT GLN 11 CD ) 15.084 ( PROT GLN 11 OE1 ) 15.084 ( PROT GLN 11 NE2 ) 15.084 ( PROT GLN 11 HE21 ) 15.084 ( PROT GLN 11 HE22 ) 15.084 ( PROT GLN 11 C ) 18.855 ( PROT GLN 11 O ) 18.855 ( PROT PHE 12 N ) 18.855 ( PROT PHE 12 H ) 15.084 ( PROT PHE 12 CA ) 18.855 ( PROT PHE 12 CB ) 15.084 ( PROT PHE 12 CG ) 15.084 ( PROT PHE 12 CD1 ) 15.084 ( PROT PHE 12 CD2 ) 15.084 ( PROT PHE 12 CE1 ) 15.084 ( PROT PHE 12 CE2 ) 15.084 ( PROT PHE 12 CZ ) 15.084 ( PROT PHE 12 C ) 18.855 ( PROT PHE 12 O ) 18.855 ( PROT LEU 13 N ) 18.855 ( PROT LEU 13 H ) 15.084 ( PROT LEU 13 CA ) 18.855 ( PROT LEU 13 CB ) 15.084 ( PROT LEU 13 CG ) 15.084 ( PROT LEU 13 CD1 ) 15.084 ( PROT LEU 13 CD2 ) 15.084 ( PROT LEU 13 C ) 18.855 ( PROT LEU 13 O ) 18.855 ( PROT ASP 14 N ) 18.855 ( PROT ASP 14 H ) 15.084 ( PROT ASP 14 CA ) 18.855 ( PROT ASP 14 CB ) 15.084 ( PROT ASP 14 CG ) 15.084 ( PROT ASP 14 OD1 ) 15.084 ( PROT ASP 14 OD2 ) 15.084 ( PROT ASP 14 C ) 18.855 ( PROT ASP 14 O ) 18.855 ( PROT GLY 15 N ) 18.855 ( PROT GLY 15 H ) 15.084 ( PROT GLY 15 CA ) 18.855 ( PROT GLY 15 C ) 18.855 ( PROT GLY 15 O ) 18.855 ( PROT ASP 16 N ) 18.855 ( PROT ASP 16 H ) 15.084 ( PROT ASP 16 CA ) 18.855 ( PROT ASP 16 CB ) 15.084 ( PROT ASP 16 CG ) 15.084 ( PROT ASP 16 OD1 ) 15.084 ( PROT ASP 16 OD2 ) 15.084 ( PROT ASP 16 C ) 18.855 ( PROT ASP 16 O ) 18.855 ( PROT GLY 17 N ) 18.855 ( PROT GLY 17 H ) 15.084 ( PROT GLY 17 CA ) 18.855 ( PROT GLY 17 C ) 18.855 ( PROT GLY 17 O ) 18.855 ( PROT TRP 18 N ) 18.855 ( PROT TRP 18 H ) 15.084 ( PROT TRP 18 CA ) 18.855 ( PROT TRP 18 CB ) 15.084 ( PROT TRP 18 CG ) 15.084 ( PROT TRP 18 CD2 ) 15.084 ( PROT TRP 18 CE2 ) 15.084 ( PROT TRP 18 CE3 ) 15.084 ( PROT TRP 18 CD1 ) 15.084 ( PROT TRP 18 NE1 ) 15.084 ( PROT TRP 18 HE1 ) 15.084 ( PROT TRP 18 CZ2 ) 15.084 ( PROT TRP 18 CZ3 ) 15.084 ( PROT TRP 18 CH2 ) 15.084 ( PROT TRP 18 C ) 18.855 ( PROT TRP 18 O ) 18.855 ( PROT THR 19 N ) 18.855 ( PROT THR 19 H ) 15.084 ( PROT THR 19 CA ) 18.855 ( PROT THR 19 CB ) 15.084 ( PROT THR 19 OG1 ) 15.084 ( PROT THR 19 HG1 ) 15.084 ( PROT THR 19 CG2 ) 15.084 ( PROT THR 19 C ) 18.855 ( PROT THR 19 O ) 18.855 ( PROT SER 20 N ) 18.855 ( PROT SER 20 H ) 15.084 ( PROT SER 20 CA ) 18.855 ( PROT SER 20 CB ) 15.084 ( PROT SER 20 OG ) 15.084 ( PROT SER 20 HG ) 15.084 ( PROT SER 20 C ) 18.855 ( PROT SER 20 O ) 18.855 ( PROT ARG 21 N ) 18.855 ( PROT ARG 21 H ) 15.084 ( PROT ARG 21 CA ) 18.855 ( PROT ARG 21 CB ) 15.084 ( PROT ARG 21 CG ) 15.084 ( PROT ARG 21 CD ) 15.084 ( PROT ARG 21 NE ) 15.084 ( PROT ARG 21 HE ) 15.084 ( PROT ARG 21 CZ ) 15.084 ( PROT ARG 21 NH1 ) 15.084 ( PROT ARG 21 HH11 ) 15.084 ( PROT ARG 21 HH12 ) 15.084 ( PROT ARG 21 NH2 ) 15.084 ( PROT ARG 21 HH21 ) 15.084 ( PROT ARG 21 HH22 ) 15.084 ( PROT ARG 21 C ) 18.855 ( PROT ARG 21 O ) 18.855 ( PROT TRP 22 N ) 18.855 ( PROT TRP 22 H ) 15.084 ( PROT TRP 22 CA ) 18.855 ( PROT TRP 22 CB ) 15.084 ( PROT TRP 22 CG ) 15.084 ( PROT TRP 22 CD2 ) 15.084 ( PROT TRP 22 CE2 ) 15.084 ( PROT TRP 22 CE3 ) 15.084 ( PROT TRP 22 CD1 ) 15.084 ( PROT TRP 22 NE1 ) 15.084 ( PROT TRP 22 HE1 ) 15.084 ( PROT TRP 22 CZ2 ) 15.084 ( PROT TRP 22 CZ3 ) 15.084 ( PROT TRP 22 CH2 ) 15.084 ( PROT TRP 22 C ) 18.855 ( PROT TRP 22 O ) 18.855 ( PROT ILE 23 N ) 18.855 ( PROT ILE 23 H ) 15.084 ( PROT ILE 23 CA ) 18.855 ( PROT ILE 23 CB ) 15.084 ( PROT ILE 23 CG2 ) 15.084 ( PROT ILE 23 CG1 ) 15.084 ( PROT ILE 23 CD ) 15.084 ( PROT ILE 23 C ) 18.855 ( PROT ILE 23 O ) 18.855 ( PROT GLU 24 N ) 18.855 ( PROT GLU 24 H ) 15.084 ( PROT GLU 24 CA ) 18.855 ( PROT GLU 24 CB ) 15.084 ( PROT GLU 24 CG ) 15.084 ( PROT GLU 24 CD ) 15.084 ( PROT GLU 24 OE1 ) 15.084 ( PROT GLU 24 OE2 ) 15.084 ( PROT GLU 24 C ) 18.855 ( PROT GLU 24 O ) 18.855 ( PROT SER 25 N ) 18.855 ( PROT SER 25 H ) 15.084 ( PROT SER 25 CA ) 18.855 ( PROT SER 25 CB ) 15.084 ( PROT SER 25 OG ) 15.084 ( PROT SER 25 HG ) 15.084 ( PROT SER 25 C ) 18.855 ( PROT SER 25 O ) 18.855 ( PROT LYS 26 N ) 18.855 ( PROT LYS 26 H ) 15.084 ( PROT LYS 26 CA ) 18.855 ( PROT LYS 26 CB ) 15.084 ( PROT LYS 26 CG ) 15.084 ( PROT LYS 26 CD ) 15.084 ( PROT LYS 26 CE ) 15.084 ( PROT LYS 26 NZ ) 15.084 ( PROT LYS 26 HZ1 ) 15.084 ( PROT LYS 26 HZ2 ) 15.084 ( PROT LYS 26 HZ3 ) 15.084 ( PROT LYS 26 C ) 18.855 ( PROT LYS 26 O ) 18.855 ( PROT HIS 27 N ) 18.855 ( PROT HIS 27 H ) 15.084 ( PROT HIS 27 CA ) 18.855 ( PROT HIS 27 CB ) 15.084 ( PROT HIS 27 CG ) 15.084 ( PROT HIS 27 ND1 ) 15.084 ( PROT HIS 27 HD1 ) 15.084 ( PROT HIS 27 CD2 ) 15.084 ( PROT HIS 27 NE2 ) 15.084 ( PROT HIS 27 CE1 ) 15.084 ( PROT HIS 27 C ) 18.855 ( PROT HIS 27 O ) 18.855 ( PROT LYS 28 N ) 18.855 ( PROT LYS 28 H ) 15.084 ( PROT LYS 28 CA ) 18.855 ( PROT LYS 28 CB ) 15.084 ( PROT LYS 28 CG ) 15.084 ( PROT LYS 28 CD ) 15.084 ( PROT LYS 28 CE ) 15.084 ( PROT LYS 28 NZ ) 15.084 ( PROT LYS 28 HZ1 ) 15.084 ( PROT LYS 28 HZ2 ) 15.084 ( PROT LYS 28 HZ3 ) 15.084 ( PROT LYS 28 C ) 18.855 ( PROT LYS 28 O ) 18.855 ( PROT SER 29 N ) 18.855 ( PROT SER 29 H ) 15.084 ( PROT SER 29 CA ) 18.855 ( PROT SER 29 CB ) 15.084 ( PROT SER 29 OG ) 15.084 ( PROT SER 29 HG ) 15.084 ( PROT SER 29 C ) 18.855 ( PROT SER 29 O ) 18.855 ( PROT ASP 30 N ) 18.855 ( PROT ASP 30 H ) 15.084 ( PROT ASP 30 CA ) 18.855 ( PROT ASP 30 CB ) 15.084 ( PROT ASP 30 CG ) 15.084 ( PROT ASP 30 OD1 ) 15.084 ( PROT ASP 30 OD2 ) 15.084 ( PROT ASP 30 C ) 18.855 ( PROT ASP 30 O ) 18.855 ( PROT PHE 31 N ) 18.855 ( PROT PHE 31 H ) 15.084 ( PROT PHE 31 CA ) 18.855 ( PROT PHE 31 CB ) 15.084 ( PROT PHE 31 CG ) 15.084 ( PROT PHE 31 CD1 ) 15.084 ( PROT PHE 31 CD2 ) 15.084 ( PROT PHE 31 CE1 ) 15.084 ( PROT PHE 31 CE2 ) 15.084 ( PROT PHE 31 CZ ) 15.084 ( PROT PHE 31 C ) 18.855 ( PROT PHE 31 O ) 18.855 ( PROT GLY 32 N ) 18.855 ( PROT GLY 32 H ) 15.084 ( PROT GLY 32 CA ) 18.855 ( PROT GLY 32 C ) 18.855 ( PROT GLY 32 O ) 18.855 ( PROT LYS 33 N ) 18.855 ( PROT LYS 33 H ) 15.084 ( PROT LYS 33 CA ) 18.855 ( PROT LYS 33 CB ) 15.084 ( PROT LYS 33 CG ) 15.084 ( PROT LYS 33 CD ) 15.084 ( PROT LYS 33 CE ) 15.084 ( PROT LYS 33 NZ ) 15.084 ( PROT LYS 33 HZ1 ) 15.084 ( PROT LYS 33 HZ2 ) 15.084 ( PROT LYS 33 HZ3 ) 15.084 ( PROT LYS 33 C ) 18.855 ( PROT LYS 33 O ) 18.855 ( PROT PHE 34 N ) 18.855 ( PROT PHE 34 H ) 15.084 ( PROT PHE 34 CA ) 18.855 ( PROT PHE 34 CB ) 15.084 ( PROT PHE 34 CG ) 15.084 ( PROT PHE 34 CD1 ) 15.084 ( PROT PHE 34 CD2 ) 15.084 ( PROT PHE 34 CE1 ) 15.084 ( PROT PHE 34 CE2 ) 15.084 ( PROT PHE 34 CZ ) 15.084 ( PROT PHE 34 C ) 18.855 ( PROT PHE 34 O ) 18.855 ( PROT VAL 35 N ) 18.855 ( PROT VAL 35 H ) 15.084 ( PROT VAL 35 CA ) 18.855 ( PROT VAL 35 CB ) 15.084 ( PROT VAL 35 CG1 ) 15.084 ( PROT VAL 35 CG2 ) 15.084 ( PROT VAL 35 C ) 18.855 ( PROT VAL 35 O ) 18.855 ( PROT LEU 36 N ) 18.855 ( PROT LEU 36 H ) 15.084 ( PROT LEU 36 CA ) 18.855 ( PROT LEU 36 CB ) 15.084 ( PROT LEU 36 CG ) 15.084 ( PROT LEU 36 CD1 ) 15.084 ( PROT LEU 36 CD2 ) 15.084 ( PROT LEU 36 C ) 18.855 ( PROT LEU 36 O ) 18.855 ( PROT SER 37 N ) 18.855 ( PROT SER 37 H ) 15.084 ( PROT SER 37 CA ) 18.855 ( PROT SER 37 CB ) 15.084 ( PROT SER 37 OG ) 15.084 ( PROT SER 37 HG ) 15.084 ( PROT SER 37 C ) 18.855 ( PROT SER 37 O ) 18.855 ( PROT SER 38 N ) 18.855 ( PROT SER 38 H ) 15.084 ( PROT SER 38 CA ) 18.855 ( PROT SER 38 CB ) 15.084 ( PROT SER 38 OG ) 15.084 ( PROT SER 38 HG ) 15.084 ( PROT SER 38 C ) 18.855 ( PROT SER 38 O ) 18.855 ( PROT GLY 39 N ) 18.855 ( PROT GLY 39 H ) 15.084 ( PROT GLY 39 CA ) 18.855 ( PROT GLY 39 C ) 18.855 ( PROT GLY 39 O ) 18.855 ( PROT LYS 40 N ) 18.855 ( PROT LYS 40 H ) 15.084 ( PROT LYS 40 CA ) 18.855 ( PROT LYS 40 CB ) 15.084 ( PROT LYS 40 CG ) 15.084 ( PROT LYS 40 CD ) 15.084 ( PROT LYS 40 CE ) 15.084 ( PROT LYS 40 NZ ) 15.084 ( PROT LYS 40 HZ1 ) 15.084 ( PROT LYS 40 HZ2 ) 15.084 ( PROT LYS 40 HZ3 ) 15.084 ( PROT LYS 40 C ) 18.855 ( PROT LYS 40 O ) 18.855 ( PROT PHE 41 N ) 18.855 ( PROT PHE 41 H ) 15.084 ( PROT PHE 41 CA ) 18.855 ( PROT PHE 41 CB ) 15.084 ( PROT PHE 41 CG ) 15.084 ( PROT PHE 41 CD1 ) 15.084 ( PROT PHE 41 CD2 ) 15.084 ( PROT PHE 41 CE1 ) 15.084 ( PROT PHE 41 CE2 ) 15.084 ( PROT PHE 41 CZ ) 15.084 ( PROT PHE 41 C ) 18.855 ( PROT PHE 41 O ) 18.855 ( PROT TYR 42 N ) 18.855 ( PROT TYR 42 H ) 15.084 ( PROT TYR 42 CA ) 18.855 ( PROT TYR 42 CB ) 15.084 ( PROT TYR 42 CG ) 15.084 ( PROT TYR 42 CD1 ) 15.084 ( PROT TYR 42 CE1 ) 15.084 ( PROT TYR 42 CD2 ) 15.084 ( PROT TYR 42 CE2 ) 15.084 ( PROT TYR 42 CZ ) 15.084 ( PROT TYR 42 OH ) 15.084 ( PROT TYR 42 HH ) 15.084 ( PROT TYR 42 C ) 18.855 ( PROT TYR 42 O ) 18.855 ( PROT GLY 43 N ) 18.855 ( PROT GLY 43 H ) 15.084 ( PROT GLY 43 CA ) 18.855 ( PROT GLY 43 C ) 18.855 ( PROT GLY 43 O ) 18.855 ( PROT ASP 44 N ) 18.855 ( PROT ASP 44 H ) 15.084 ( PROT ASP 44 CA ) 18.855 ( PROT ASP 44 CB ) 15.084 ( PROT ASP 44 CG ) 15.084 ( PROT ASP 44 OD1 ) 15.084 ( PROT ASP 44 OD2 ) 15.084 ( PROT ASP 44 C ) 18.855 ( PROT ASP 44 O ) 18.855 ( PROT GLU 45 N ) 18.855 ( PROT GLU 45 H ) 15.084 ( PROT GLU 45 CA ) 18.855 ( PROT GLU 45 CB ) 15.084 ( PROT GLU 45 CG ) 15.084 ( PROT GLU 45 CD ) 15.084 ( PROT GLU 45 OE1 ) 15.084 ( PROT GLU 45 OE2 ) 15.084 ( PROT GLU 45 C ) 18.855 ( PROT GLU 45 O ) 18.855 ( PROT GLU 46 N ) 18.855 ( PROT GLU 46 H ) 15.084 ( PROT GLU 46 CA ) 18.855 ( PROT GLU 46 CB ) 15.084 ( PROT GLU 46 CG ) 15.084 ( PROT GLU 46 CD ) 15.084 ( PROT GLU 46 OE1 ) 15.084 ( PROT GLU 46 OE2 ) 15.084 ( PROT GLU 46 C ) 18.855 ( PROT GLU 46 O ) 18.855 ( PROT LYS 47 N ) 18.855 ( PROT LYS 47 H ) 15.084 ( PROT LYS 47 CA ) 18.855 ( PROT LYS 47 CB ) 15.084 ( PROT LYS 47 CG ) 15.084 ( PROT LYS 47 CD ) 15.084 ( PROT LYS 47 CE ) 15.084 ( PROT LYS 47 NZ ) 15.084 ( PROT LYS 47 HZ1 ) 15.084 ( PROT LYS 47 HZ2 ) 15.084 ( PROT LYS 47 HZ3 ) 15.084 ( PROT LYS 47 C ) 18.855 ( PROT LYS 47 O ) 18.855 ( PROT ASP 48 N ) 18.855 ( PROT ASP 48 H ) 15.084 ( PROT ASP 48 CA ) 18.855 ( PROT ASP 48 CB ) 15.084 ( PROT ASP 48 CG ) 15.084 ( PROT ASP 48 OD1 ) 15.084 ( PROT ASP 48 OD2 ) 15.084 ( PROT ASP 48 C ) 18.855 ( PROT ASP 48 O ) 18.855 ( PROT LYS 49 N ) 18.855 ( PROT LYS 49 H ) 15.084 ( PROT LYS 49 CA ) 18.855 ( PROT LYS 49 CB ) 15.084 ( PROT LYS 49 CG ) 15.084 ( PROT LYS 49 CD ) 15.084 ( PROT LYS 49 CE ) 15.084 ( PROT LYS 49 NZ ) 15.084 ( PROT LYS 49 HZ1 ) 15.084 ( PROT LYS 49 HZ2 ) 15.084 ( PROT LYS 49 HZ3 ) 15.084 ( PROT LYS 49 C ) 18.855 ( PROT LYS 49 O ) 18.855 ( PROT GLY 50 N ) 18.855 ( PROT GLY 50 H ) 15.084 ( PROT GLY 50 CA ) 18.855 ( PROT GLY 50 C ) 18.855 ( PROT GLY 50 O ) 18.855 ( PROT LEU 51 N ) 18.855 ( PROT LEU 51 H ) 15.084 ( PROT LEU 51 CA ) 18.855 ( PROT LEU 51 CB ) 15.084 ( PROT LEU 51 CG ) 15.084 ( PROT LEU 51 CD1 ) 15.084 ( PROT LEU 51 CD2 ) 15.084 ( PROT LEU 51 C ) 18.855 ( PROT LEU 51 O ) 18.855 ( PROT GLN 52 N ) 18.855 ( PROT GLN 52 H ) 15.084 ( PROT GLN 52 CA ) 18.855 ( PROT GLN 52 CB ) 15.084 ( PROT GLN 52 CG ) 15.084 ( PROT GLN 52 CD ) 15.084 ( PROT GLN 52 OE1 ) 15.084 ( PROT GLN 52 NE2 ) 15.084 ( PROT GLN 52 HE21 ) 15.084 ( PROT GLN 52 HE22 ) 15.084 ( PROT GLN 52 C ) 18.855 ( PROT GLN 52 O ) 18.855 ( PROT THR 53 N ) 18.855 ( PROT THR 53 H ) 15.084 ( PROT THR 53 CA ) 18.855 ( PROT THR 53 CB ) 15.084 ( PROT THR 53 OG1 ) 15.084 ( PROT THR 53 HG1 ) 15.084 ( PROT THR 53 CG2 ) 15.084 ( PROT THR 53 C ) 18.855 ( PROT THR 53 O ) 18.855 ( PROT SER 54 N ) 18.855 ( PROT SER 54 H ) 15.084 ( PROT SER 54 CA ) 18.855 ( PROT SER 54 CB ) 15.084 ( PROT SER 54 OG ) 15.084 ( PROT SER 54 HG ) 15.084 ( PROT SER 54 C ) 18.855 ( PROT SER 54 O ) 18.855 ( PROT GLN 55 N ) 18.855 ( PROT GLN 55 H ) 15.084 ( PROT GLN 55 CA ) 18.855 ( PROT GLN 55 CB ) 15.084 ( PROT GLN 55 CG ) 15.084 ( PROT GLN 55 CD ) 15.084 ( PROT GLN 55 OE1 ) 15.084 ( PROT GLN 55 NE2 ) 15.084 ( PROT GLN 55 HE21 ) 15.084 ( PROT GLN 55 HE22 ) 15.084 ( PROT GLN 55 C ) 18.855 ( PROT GLN 55 O ) 18.855 ( PROT ASP 56 N ) 18.855 ( PROT ASP 56 H ) 15.084 ( PROT ASP 56 CA ) 18.855 ( PROT ASP 56 CB ) 15.084 ( PROT ASP 56 CG ) 15.084 ( PROT ASP 56 OD1 ) 15.084 ( PROT ASP 56 OD2 ) 15.084 ( PROT ASP 56 C ) 18.855 ( PROT ASP 56 O ) 18.855 ( PROT ALA 57 N ) 18.855 ( PROT ALA 57 H ) 15.084 ( PROT ALA 57 CA ) 18.855 ( PROT ALA 57 CB ) 15.084 ( PROT ALA 57 C ) 18.855 ( PROT ALA 57 O ) 18.855 ( PROT ARG 58 N ) 18.855 ( PROT ARG 58 H ) 15.084 ( PROT ARG 58 CA ) 18.855 ( PROT ARG 58 CB ) 15.084 ( PROT ARG 58 CG ) 15.084 ( PROT ARG 58 CD ) 15.084 ( PROT ARG 58 NE ) 15.084 ( PROT ARG 58 HE ) 15.084 ( PROT ARG 58 CZ ) 15.084 ( PROT ARG 58 NH1 ) 15.084 ( PROT ARG 58 HH11 ) 15.084 ( PROT ARG 58 HH12 ) 15.084 ( PROT ARG 58 NH2 ) 15.084 ( PROT ARG 58 HH21 ) 15.084 ( PROT ARG 58 HH22 ) 15.084 ( PROT ARG 58 C ) 18.855 ( PROT ARG 58 O ) 18.855 ( PROT PHE 59 N ) 18.855 ( PROT PHE 59 H ) 15.084 ( PROT PHE 59 CA ) 18.855 ( PROT PHE 59 CB ) 15.084 ( PROT PHE 59 CG ) 15.084 ( PROT PHE 59 CD1 ) 15.084 ( PROT PHE 59 CD2 ) 15.084 ( PROT PHE 59 CE1 ) 15.084 ( PROT PHE 59 CE2 ) 15.084 ( PROT PHE 59 CZ ) 15.084 ( PROT PHE 59 C ) 18.855 ( PROT PHE 59 O ) 18.855 ( PROT TYR 60 N ) 18.855 ( PROT TYR 60 H ) 15.084 ( PROT TYR 60 CA ) 18.855 ( PROT TYR 60 CB ) 15.084 ( PROT TYR 60 CG ) 15.084 ( PROT TYR 60 CD1 ) 15.084 ( PROT TYR 60 CE1 ) 15.084 ( PROT TYR 60 CD2 ) 15.084 ( PROT TYR 60 CE2 ) 15.084 ( PROT TYR 60 CZ ) 15.084 ( PROT TYR 60 OH ) 15.084 ( PROT TYR 60 HH ) 15.084 ( PROT TYR 60 C ) 18.855 ( PROT TYR 60 O ) 18.855 ( PROT ALA 61 N ) 18.855 ( PROT ALA 61 H ) 15.084 ( PROT ALA 61 CA ) 18.855 ( PROT ALA 61 CB ) 15.084 ( PROT ALA 61 C ) 18.855 ( PROT ALA 61 O ) 18.855 ( PROT LEU 62 N ) 18.855 ( PROT LEU 62 H ) 15.084 ( PROT LEU 62 CA ) 18.855 ( PROT LEU 62 CB ) 15.084 ( PROT LEU 62 CG ) 15.084 ( PROT LEU 62 CD1 ) 15.084 ( PROT LEU 62 CD2 ) 15.084 ( PROT LEU 62 C ) 18.855 ( PROT LEU 62 O ) 18.855 ( PROT SER 63 N ) 18.855 ( PROT SER 63 H ) 15.084 ( PROT SER 63 CA ) 18.855 ( PROT SER 63 CB ) 15.084 ( PROT SER 63 OG ) 15.084 ( PROT SER 63 HG ) 15.084 ( PROT SER 63 C ) 18.855 ( PROT SER 63 O ) 18.855 ( PROT ALA 64 N ) 18.855 ( PROT ALA 64 H ) 15.084 ( PROT ALA 64 CA ) 18.855 ( PROT ALA 64 CB ) 15.084 ( PROT ALA 64 C ) 18.855 ( PROT ALA 64 O ) 18.855 ( PROT SER 65 N ) 18.855 ( PROT SER 65 H ) 15.084 ( PROT SER 65 CA ) 18.855 ( PROT SER 65 CB ) 15.084 ( PROT SER 65 OG ) 15.084 ( PROT SER 65 HG ) 15.084 ( PROT SER 65 C ) 18.855 ( PROT SER 65 O ) 18.855 ( PROT PHE 66 N ) 18.855 ( PROT PHE 66 H ) 15.084 ( PROT PHE 66 CA ) 18.855 ( PROT PHE 66 CB ) 15.084 ( PROT PHE 66 CG ) 15.084 ( PROT PHE 66 CD1 ) 15.084 ( PROT PHE 66 CD2 ) 15.084 ( PROT PHE 66 CE1 ) 15.084 ( PROT PHE 66 CE2 ) 15.084 ( PROT PHE 66 CZ ) 15.084 ( PROT PHE 66 C ) 18.855 ( PROT PHE 66 O ) 18.855 ( PROT GLU 67 N ) 18.855 ( PROT GLU 67 H ) 15.084 ( PROT GLU 67 CA ) 18.855 ( PROT GLU 67 CB ) 15.084 ( PROT GLU 67 CG ) 15.084 ( PROT GLU 67 CD ) 15.084 ( PROT GLU 67 OE1 ) 15.084 ( PROT GLU 67 OE2 ) 15.084 ( PROT GLU 67 C ) 18.855 ( PROT GLU 67 O ) 18.855 ( PROT PRO 68 N ) 18.855 ( PROT PRO 68 CD ) 15.084 ( PROT PRO 68 CA ) 18.855 ( PROT PRO 68 CB ) 15.084 ( PROT PRO 68 CG ) 15.084 ( PROT PRO 68 C ) 18.855 ( PROT PRO 68 O ) 18.855 ( PROT PHE 69 N ) 18.855 ( PROT PHE 69 H ) 15.084 ( PROT PHE 69 CA ) 18.855 ( PROT PHE 69 CB ) 15.084 ( PROT PHE 69 CG ) 15.084 ( PROT PHE 69 CD1 ) 15.084 ( PROT PHE 69 CD2 ) 15.084 ( PROT PHE 69 CE1 ) 15.084 ( PROT PHE 69 CE2 ) 15.084 ( PROT PHE 69 CZ ) 15.084 ( PROT PHE 69 C ) 18.855 ( PROT PHE 69 O ) 18.855 ( PROT SER 70 N ) 18.855 ( PROT SER 70 H ) 15.084 ( PROT SER 70 CA ) 18.855 ( PROT SER 70 CB ) 15.084 ( PROT SER 70 OG ) 15.084 ( PROT SER 70 HG ) 15.084 ( PROT SER 70 C ) 18.855 ( PROT SER 70 O ) 18.855 ( PROT ASN 71 N ) 18.855 ( PROT ASN 71 H ) 15.084 ( PROT ASN 71 CA ) 18.855 ( PROT ASN 71 CB ) 15.084 ( PROT ASN 71 CG ) 15.084 ( PROT ASN 71 OD1 ) 15.084 ( PROT ASN 71 ND2 ) 15.084 ( PROT ASN 71 HD21 ) 15.084 ( PROT ASN 71 HD22 ) 15.084 ( PROT ASN 71 C ) 18.855 ( PROT ASN 71 O ) 18.855 ( PROT LYS 72 N ) 18.855 ( PROT LYS 72 H ) 15.084 ( PROT LYS 72 CA ) 18.855 ( PROT LYS 72 CB ) 15.084 ( PROT LYS 72 CG ) 15.084 ( PROT LYS 72 CD ) 15.084 ( PROT LYS 72 CE ) 15.084 ( PROT LYS 72 NZ ) 15.084 ( PROT LYS 72 HZ1 ) 15.084 ( PROT LYS 72 HZ2 ) 15.084 ( PROT LYS 72 HZ3 ) 15.084 ( PROT LYS 72 C ) 18.855 ( PROT LYS 72 O ) 18.855 ( PROT GLY 73 N ) 18.855 ( PROT GLY 73 H ) 15.084 ( PROT GLY 73 CA ) 18.855 ( PROT GLY 73 C ) 18.855 ( PROT GLY 73 O ) 18.855 ( PROT GLN 74 N ) 18.855 ( PROT GLN 74 H ) 15.084 ( PROT GLN 74 CA ) 18.855 ( PROT GLN 74 CB ) 15.084 ( PROT GLN 74 CG ) 15.084 ( PROT GLN 74 CD ) 15.084 ( PROT GLN 74 OE1 ) 15.084 ( PROT GLN 74 NE2 ) 15.084 ( PROT GLN 74 HE21 ) 15.084 ( PROT GLN 74 HE22 ) 15.084 ( PROT GLN 74 C ) 18.855 ( PROT GLN 74 O ) 18.855 ( PROT THR 75 N ) 18.855 ( PROT THR 75 H ) 15.084 ( PROT THR 75 CA ) 18.855 ( PROT THR 75 CB ) 15.084 ( PROT THR 75 OG1 ) 15.084 ( PROT THR 75 HG1 ) 15.084 ( PROT THR 75 CG2 ) 15.084 ( PROT THR 75 C ) 18.855 ( PROT THR 75 O ) 18.855 ( PROT LEU 76 N ) 18.855 ( PROT LEU 76 H ) 15.084 ( PROT LEU 76 CA ) 18.855 ( PROT LEU 76 CB ) 15.084 ( PROT LEU 76 CG ) 15.084 ( PROT LEU 76 CD1 ) 15.084 ( PROT LEU 76 CD2 ) 15.084 ( PROT LEU 76 C ) 18.855 ( PROT LEU 76 O ) 18.855 ( PROT VAL 77 N ) 18.855 ( PROT VAL 77 H ) 15.084 ( PROT VAL 77 CA ) 18.855 ( PROT VAL 77 CB ) 15.084 ( PROT VAL 77 CG1 ) 15.084 ( PROT VAL 77 CG2 ) 15.084 ( PROT VAL 77 C ) 18.855 ( PROT VAL 77 O ) 18.855 ( PROT VAL 78 N ) 18.855 ( PROT VAL 78 H ) 15.084 ( PROT VAL 78 CA ) 18.855 ( PROT VAL 78 CB ) 15.084 ( PROT VAL 78 CG1 ) 15.084 ( PROT VAL 78 CG2 ) 15.084 ( PROT VAL 78 C ) 18.855 ( PROT VAL 78 O ) 18.855 ( PROT GLN 79 N ) 18.855 ( PROT GLN 79 H ) 15.084 ( PROT GLN 79 CA ) 18.855 ( PROT GLN 79 CB ) 15.084 ( PROT GLN 79 CG ) 15.084 ( PROT GLN 79 CD ) 15.084 ( PROT GLN 79 OE1 ) 15.084 ( PROT GLN 79 NE2 ) 15.084 ( PROT GLN 79 HE21 ) 15.084 ( PROT GLN 79 HE22 ) 15.084 ( PROT GLN 79 C ) 18.855 ( PROT GLN 79 O ) 18.855 ( PROT PHE 80 N ) 18.855 ( PROT PHE 80 H ) 15.084 ( PROT PHE 80 CA ) 18.855 ( PROT PHE 80 CB ) 15.084 ( PROT PHE 80 CG ) 15.084 ( PROT PHE 80 CD1 ) 15.084 ( PROT PHE 80 CD2 ) 15.084 ( PROT PHE 80 CE1 ) 15.084 ( PROT PHE 80 CE2 ) 15.084 ( PROT PHE 80 CZ ) 15.084 ( PROT PHE 80 C ) 18.855 ( PROT PHE 80 O ) 18.855 ( PROT THR 81 N ) 18.855 ( PROT THR 81 H ) 15.084 ( PROT THR 81 CA ) 18.855 ( PROT THR 81 CB ) 15.084 ( PROT THR 81 OG1 ) 15.084 ( PROT THR 81 HG1 ) 15.084 ( PROT THR 81 CG2 ) 15.084 ( PROT THR 81 C ) 18.855 ( PROT THR 81 O ) 18.855 ( PROT VAL 82 N ) 18.855 ( PROT VAL 82 H ) 15.084 ( PROT VAL 82 CA ) 18.855 ( PROT VAL 82 CB ) 15.084 ( PROT VAL 82 CG1 ) 15.084 ( PROT VAL 82 CG2 ) 15.084 ( PROT VAL 82 C ) 18.855 ( PROT VAL 82 O ) 18.855 ( PROT LYS 83 N ) 18.855 ( PROT LYS 83 H ) 15.084 ( PROT LYS 83 CA ) 18.855 ( PROT LYS 83 CB ) 15.084 ( PROT LYS 83 CG ) 15.084 ( PROT LYS 83 CD ) 15.084 ( PROT LYS 83 CE ) 15.084 ( PROT LYS 83 NZ ) 15.084 ( PROT LYS 83 HZ1 ) 15.084 ( PROT LYS 83 HZ2 ) 15.084 ( PROT LYS 83 HZ3 ) 15.084 ( PROT LYS 83 C ) 18.855 ( PROT LYS 83 O ) 18.855 ( PROT HIS 84 N ) 18.855 ( PROT HIS 84 H ) 15.084 ( PROT HIS 84 CA ) 18.855 ( PROT HIS 84 CB ) 15.084 ( PROT HIS 84 CG ) 15.084 ( PROT HIS 84 ND1 ) 15.084 ( PROT HIS 84 HD1 ) 15.084 ( PROT HIS 84 CD2 ) 15.084 ( PROT HIS 84 NE2 ) 15.084 ( PROT HIS 84 CE1 ) 15.084 ( PROT HIS 84 C ) 18.855 ( PROT HIS 84 O ) 18.855 ( PROT GLU 85 N ) 18.855 ( PROT GLU 85 H ) 15.084 ( PROT GLU 85 CA ) 18.855 ( PROT GLU 85 CB ) 15.084 ( PROT GLU 85 CG ) 15.084 ( PROT GLU 85 CD ) 15.084 ( PROT GLU 85 OE1 ) 15.084 ( PROT GLU 85 OE2 ) 15.084 ( PROT GLU 85 C ) 18.855 ( PROT GLU 85 O ) 18.855 ( PROT GLN 86 N ) 18.855 ( PROT GLN 86 H ) 15.084 ( PROT GLN 86 CA ) 18.855 ( PROT GLN 86 CB ) 15.084 ( PROT GLN 86 CG ) 15.084 ( PROT GLN 86 CD ) 15.084 ( PROT GLN 86 OE1 ) 15.084 ( PROT GLN 86 NE2 ) 15.084 ( PROT GLN 86 HE21 ) 15.084 ( PROT GLN 86 HE22 ) 15.084 ( PROT GLN 86 C ) 18.855 ( PROT GLN 86 O ) 18.855 ( PROT ASN 87 N ) 18.855 ( PROT ASN 87 H ) 15.084 ( PROT ASN 87 CA ) 18.855 ( PROT ASN 87 CB ) 15.084 ( PROT ASN 87 CG ) 15.084 ( PROT ASN 87 OD1 ) 15.084 ( PROT ASN 87 ND2 ) 15.084 ( PROT ASN 87 HD21 ) 15.084 ( PROT ASN 87 HD22 ) 15.084 ( PROT ASN 87 C ) 18.855 ( PROT ASN 87 O ) 18.855 ( PROT ILE 88 N ) 18.855 ( PROT ILE 88 H ) 15.084 ( PROT ILE 88 CA ) 18.855 ( PROT ILE 88 CB ) 15.084 ( PROT ILE 88 CG2 ) 15.084 ( PROT ILE 88 CG1 ) 15.084 ( PROT ILE 88 CD ) 15.084 ( PROT ILE 88 C ) 18.855 ( PROT ILE 88 O ) 18.855 ( PROT ASP 89 N ) 18.855 ( PROT ASP 89 H ) 15.084 ( PROT ASP 89 CA ) 18.855 ( PROT ASP 89 CB ) 15.084 ( PROT ASP 89 CG ) 15.084 ( PROT ASP 89 OD1 ) 15.084 ( PROT ASP 89 OD2 ) 15.084 ( PROT ASP 89 C ) 18.855 ( PROT ASP 89 O ) 18.855 ( PROT CYS 90 N ) 18.855 ( PROT CYS 90 H ) 15.084 ( PROT CYS 90 CA ) 18.855 ( PROT CYS 90 CB ) 15.084 ( PROT CYS 90 SG ) 15.084 ( PROT CYS 90 C ) 18.855 ( PROT CYS 90 O ) 18.855 ( PROT GLY 91 N ) 18.855 ( PROT GLY 91 H ) 15.084 ( PROT GLY 91 CA ) 18.855 ( PROT GLY 91 C ) 18.855 ( PROT GLY 91 O ) 18.855 ( PROT GLY 92 N ) 18.855 ( PROT GLY 92 H ) 15.084 ( PROT GLY 92 CA ) 18.855 ( PROT GLY 92 C ) 18.855 ( PROT GLY 92 O ) 18.855 ( PROT GLY 93 N ) 18.855 ( PROT GLY 93 H ) 15.084 ( PROT GLY 93 CA ) 18.855 ( PROT GLY 93 C ) 18.855 ( PROT GLY 93 O ) 18.855 ( PROT TYR 94 N ) 18.855 ( PROT TYR 94 H ) 15.084 ( PROT TYR 94 CA ) 18.855 ( PROT TYR 94 CB ) 15.084 ( PROT TYR 94 CG ) 15.084 ( PROT TYR 94 CD1 ) 15.084 ( PROT TYR 94 CE1 ) 15.084 ( PROT TYR 94 CD2 ) 15.084 ( PROT TYR 94 CE2 ) 15.084 ( PROT TYR 94 CZ ) 15.084 ( PROT TYR 94 OH ) 15.084 ( PROT TYR 94 HH ) 15.084 ( PROT TYR 94 C ) 18.855 ( PROT TYR 94 O ) 18.855 ( PROT VAL 95 N ) 18.855 ( PROT VAL 95 H ) 15.084 ( PROT VAL 95 CA ) 18.855 ( PROT VAL 95 CB ) 15.084 ( PROT VAL 95 CG1 ) 15.084 ( PROT VAL 95 CG2 ) 15.084 ( PROT VAL 95 C ) 18.855 ( PROT VAL 95 O ) 18.855 ( PROT LYS 96 N ) 18.855 ( PROT LYS 96 H ) 15.084 ( PROT LYS 96 CA ) 18.855 ( PROT LYS 96 CB ) 15.084 ( PROT LYS 96 CG ) 15.084 ( PROT LYS 96 CD ) 15.084 ( PROT LYS 96 CE ) 15.084 ( PROT LYS 96 NZ ) 15.084 ( PROT LYS 96 HZ1 ) 15.084 ( PROT LYS 96 HZ2 ) 15.084 ( PROT LYS 96 HZ3 ) 15.084 ( PROT LYS 96 C ) 18.855 ( PROT LYS 96 O ) 18.855 ( PROT LEU 97 N ) 18.855 ( PROT LEU 97 H ) 15.084 ( PROT LEU 97 CA ) 18.855 ( PROT LEU 97 CB ) 15.084 ( PROT LEU 97 CG ) 15.084 ( PROT LEU 97 CD1 ) 15.084 ( PROT LEU 97 CD2 ) 15.084 ( PROT LEU 97 C ) 18.855 ( PROT LEU 97 O ) 18.855 ( PROT PHE 98 N ) 18.855 ( PROT PHE 98 H ) 15.084 ( PROT PHE 98 CA ) 18.855 ( PROT PHE 98 CB ) 15.084 ( PROT PHE 98 CG ) 15.084 ( PROT PHE 98 CD1 ) 15.084 ( PROT PHE 98 CD2 ) 15.084 ( PROT PHE 98 CE1 ) 15.084 ( PROT PHE 98 CE2 ) 15.084 ( PROT PHE 98 CZ ) 15.084 ( PROT PHE 98 C ) 18.855 ( PROT PHE 98 O ) 18.855 ( PROT PRO 99 N ) 18.855 ( PROT PRO 99 CD ) 15.084 ( PROT PRO 99 CA ) 18.855 ( PROT PRO 99 CB ) 15.084 ( PROT PRO 99 CG ) 15.084 ( PROT PRO 99 C ) 18.855 ( PROT PRO 99 O ) 18.855 ( PROT ASN 100 N ) 18.855 ( PROT ASN 100 H ) 15.084 ( PROT ASN 100 CA ) 18.855 ( PROT ASN 100 CB ) 15.084 ( PROT ASN 100 CG ) 15.084 ( PROT ASN 100 OD1 ) 15.084 ( PROT ASN 100 ND2 ) 15.084 ( PROT ASN 100 HD21 ) 15.084 ( PROT ASN 100 HD22 ) 15.084 ( PROT ASN 100 C ) 18.855 ( PROT ASN 100 O ) 18.855 ( PROT SER 101 N ) 18.855 ( PROT SER 101 H ) 15.084 ( PROT SER 101 CA ) 18.855 ( PROT SER 101 CB ) 15.084 ( PROT SER 101 OG ) 15.084 ( PROT SER 101 HG ) 15.084 ( PROT SER 101 C ) 18.855 ( PROT SER 101 O ) 18.855 ( PROT LEU 102 N ) 18.855 ( PROT LEU 102 H ) 15.084 ( PROT LEU 102 CA ) 18.855 ( PROT LEU 102 CB ) 15.084 ( PROT LEU 102 CG ) 15.084 ( PROT LEU 102 CD1 ) 15.084 ( PROT LEU 102 CD2 ) 15.084 ( PROT LEU 102 C ) 18.855 ( PROT LEU 102 O ) 18.855 ( PROT ASP 103 N ) 18.855 ( PROT ASP 103 H ) 15.084 ( PROT ASP 103 CA ) 18.855 ( PROT ASP 103 CB ) 15.084 ( PROT ASP 103 CG ) 15.084 ( PROT ASP 103 OD1 ) 15.084 ( PROT ASP 103 OD2 ) 15.084 ( PROT ASP 103 C ) 18.855 ( PROT ASP 103 O ) 18.855 ( PROT GLN 104 N ) 18.855 ( PROT GLN 104 H ) 15.084 ( PROT GLN 104 CA ) 18.855 ( PROT GLN 104 CB ) 15.084 ( PROT GLN 104 CG ) 15.084 ( PROT GLN 104 CD ) 15.084 ( PROT GLN 104 OE1 ) 15.084 ( PROT GLN 104 NE2 ) 15.084 ( PROT GLN 104 HE21 ) 15.084 ( PROT GLN 104 HE22 ) 15.084 ( PROT GLN 104 C ) 18.855 ( PROT GLN 104 O ) 18.855 ( PROT THR 105 N ) 18.855 ( PROT THR 105 H ) 15.084 ( PROT THR 105 CA ) 18.855 ( PROT THR 105 CB ) 15.084 ( PROT THR 105 OG1 ) 15.084 ( PROT THR 105 HG1 ) 15.084 ( PROT THR 105 CG2 ) 15.084 ( PROT THR 105 C ) 18.855 ( PROT THR 105 O ) 18.855 ( PROT ASP 106 N ) 18.855 ( PROT ASP 106 H ) 15.084 ( PROT ASP 106 CA ) 18.855 ( PROT ASP 106 CB ) 15.084 ( PROT ASP 106 CG ) 15.084 ( PROT ASP 106 OD1 ) 15.084 ( PROT ASP 106 OD2 ) 15.084 ( PROT ASP 106 C ) 18.855 ( PROT ASP 106 O ) 18.855 ( PROT MET 107 N ) 18.855 ( PROT MET 107 H ) 15.084 ( PROT MET 107 CA ) 18.855 ( PROT MET 107 CB ) 15.084 ( PROT MET 107 CG ) 15.084 ( PROT MET 107 SD ) 15.084 ( PROT MET 107 CE ) 15.084 ( PROT MET 107 C ) 18.855 ( PROT MET 107 O ) 18.855 ( PROT HIS 108 N ) 18.855 ( PROT HIS 108 H ) 15.084 ( PROT HIS 108 CA ) 18.855 ( PROT HIS 108 CB ) 15.084 ( PROT HIS 108 CG ) 15.084 ( PROT HIS 108 ND1 ) 15.084 ( PROT HIS 108 HD1 ) 15.084 ( PROT HIS 108 CD2 ) 15.084 ( PROT HIS 108 NE2 ) 15.084 ( PROT HIS 108 CE1 ) 15.084 ( PROT HIS 108 C ) 18.855 ( PROT HIS 108 O ) 18.855 ( PROT GLY 109 N ) 18.855 ( PROT GLY 109 H ) 15.084 ( PROT GLY 109 CA ) 18.855 ( PROT GLY 109 C ) 18.855 ( PROT GLY 109 O ) 18.855 ( PROT ASP 110 N ) 18.855 ( PROT ASP 110 H ) 15.084 ( PROT ASP 110 CA ) 18.855 ( PROT ASP 110 CB ) 15.084 ( PROT ASP 110 CG ) 15.084 ( PROT ASP 110 OD1 ) 15.084 ( PROT ASP 110 OD2 ) 15.084 ( PROT ASP 110 C ) 18.855 ( PROT ASP 110 O ) 18.855 ( PROT SER 111 N ) 18.855 ( PROT SER 111 H ) 15.084 ( PROT SER 111 CA ) 18.855 ( PROT SER 111 CB ) 15.084 ( PROT SER 111 OG ) 15.084 ( PROT SER 111 HG ) 15.084 ( PROT SER 111 C ) 18.855 ( PROT SER 111 O ) 18.855 ( PROT GLU 112 N ) 18.855 ( PROT GLU 112 H ) 15.084 ( PROT GLU 112 CA ) 18.855 ( PROT GLU 112 CB ) 15.084 ( PROT GLU 112 CG ) 15.084 ( PROT GLU 112 CD ) 15.084 ( PROT GLU 112 OE1 ) 15.084 ( PROT GLU 112 OE2 ) 15.084 ( PROT GLU 112 C ) 18.855 ( PROT GLU 112 O ) 18.855 ( PROT TYR 113 N ) 18.855 ( PROT TYR 113 H ) 15.084 ( PROT TYR 113 CA ) 18.855 ( PROT TYR 113 CB ) 15.084 ( PROT TYR 113 CG ) 15.084 ( PROT TYR 113 CD1 ) 15.084 ( PROT TYR 113 CE1 ) 15.084 ( PROT TYR 113 CD2 ) 15.084 ( PROT TYR 113 CE2 ) 15.084 ( PROT TYR 113 CZ ) 15.084 ( PROT TYR 113 OH ) 15.084 ( PROT TYR 113 HH ) 15.084 ( PROT TYR 113 C ) 18.855 ( PROT TYR 113 O ) 18.855 ( PROT ASN 114 N ) 18.855 ( PROT ASN 114 H ) 15.084 ( PROT ASN 114 CA ) 18.855 ( PROT ASN 114 CB ) 15.084 ( PROT ASN 114 CG ) 15.084 ( PROT ASN 114 OD1 ) 15.084 ( PROT ASN 114 ND2 ) 15.084 ( PROT ASN 114 HD21 ) 15.084 ( PROT ASN 114 HD22 ) 15.084 ( PROT ASN 114 C ) 18.855 ( PROT ASN 114 O ) 18.855 ( PROT ILE 115 N ) 18.855 ( PROT ILE 115 H ) 15.084 ( PROT ILE 115 CA ) 18.855 ( PROT ILE 115 CB ) 15.084 ( PROT ILE 115 CG2 ) 15.084 ( PROT ILE 115 CG1 ) 15.084 ( PROT ILE 115 CD ) 15.084 ( PROT ILE 115 C ) 18.855 ( PROT ILE 115 O ) 18.855 ( PROT MET 116 N ) 18.855 ( PROT MET 116 H ) 15.084 ( PROT MET 116 CA ) 18.855 ( PROT MET 116 CB ) 15.084 ( PROT MET 116 CG ) 15.084 ( PROT MET 116 SD ) 15.084 ( PROT MET 116 CE ) 15.084 ( PROT MET 116 C ) 18.855 ( PROT MET 116 O ) 18.855 ( PROT PHE 117 N ) 18.855 ( PROT PHE 117 H ) 15.084 ( PROT PHE 117 CA ) 18.855 ( PROT PHE 117 CB ) 15.084 ( PROT PHE 117 CG ) 15.084 ( PROT PHE 117 CD1 ) 15.084 ( PROT PHE 117 CD2 ) 15.084 ( PROT PHE 117 CE1 ) 15.084 ( PROT PHE 117 CE2 ) 15.084 ( PROT PHE 117 CZ ) 15.084 ( PROT PHE 117 C ) 18.855 ( PROT PHE 117 O ) 18.855 ( PROT GLY 118 N ) 18.855 ( PROT GLY 118 H ) 15.084 ( PROT GLY 118 CA ) 18.855 ( PROT GLY 118 C ) 18.855 ( PROT GLY 118 O ) 18.855 ( PROT PRO 119 N ) 18.855 ( PROT PRO 119 CD ) 15.084 ( PROT PRO 119 CA ) 18.855 ( PROT PRO 119 CB ) 15.084 ( PROT PRO 119 CG ) 15.084 ( PROT PRO 119 C ) 18.855 ( PROT PRO 119 O ) 18.855 ( PROT ASP 120 N ) 18.855 ( PROT ASP 120 H ) 15.084 ( PROT ASP 120 CA ) 18.855 ( PROT ASP 120 CB ) 15.084 ( PROT ASP 120 CG ) 15.084 ( PROT ASP 120 OD1 ) 15.084 ( PROT ASP 120 OD2 ) 15.084 ( PROT ASP 120 C ) 18.855 ( PROT ASP 120 O ) 18.855 ( PROT ILE 121 N ) 18.855 ( PROT ILE 121 H ) 15.084 ( PROT ILE 121 CA ) 18.855 ( PROT ILE 121 CB ) 15.084 ( PROT ILE 121 CG2 ) 15.084 ( PROT ILE 121 CG1 ) 15.084 ( PROT ILE 121 CD ) 15.084 ( PROT ILE 121 C ) 18.855 ( PROT ILE 121 O ) 18.855 ( PROT CYS 122 N ) 18.855 ( PROT CYS 122 H ) 15.084 ( PROT CYS 122 CA ) 18.855 ( PROT CYS 122 CB ) 15.084 ( PROT CYS 122 SG ) 15.084 ( PROT CYS 122 C ) 18.855 ( PROT CYS 122 O ) 18.855 ( PROT GLY 123 N ) 18.855 ( PROT GLY 123 H ) 15.084 ( PROT GLY 123 CA ) 18.855 ( PROT GLY 123 C ) 18.855 ( PROT GLY 123 O ) 18.855 ( PROT PRO 124 N ) 18.855 ( PROT PRO 124 CD ) 15.084 ( PROT PRO 124 CA ) 18.855 ( PROT PRO 124 CB ) 15.084 ( PROT PRO 124 CG ) 15.084 ( PROT PRO 124 C ) 18.855 ( PROT PRO 124 O ) 18.855 ( PROT GLY 125 N ) 18.855 ( PROT GLY 125 H ) 15.084 ( PROT GLY 125 CA ) 18.855 ( PROT GLY 125 C ) 18.855 ( PROT GLY 125 O ) 18.855 ( PROT THR 126 N ) 18.855 ( PROT THR 126 H ) 15.084 ( PROT THR 126 CA ) 18.855 ( PROT THR 126 CB ) 15.084 ( PROT THR 126 OG1 ) 15.084 ( PROT THR 126 HG1 ) 15.084 ( PROT THR 126 CG2 ) 15.084 ( PROT THR 126 C ) 18.855 ( PROT THR 126 O ) 18.855 ( PROT LYS 127 N ) 18.855 ( PROT LYS 127 H ) 15.084 ( PROT LYS 127 CA ) 18.855 ( PROT LYS 127 CB ) 15.084 ( PROT LYS 127 CG ) 15.084 ( PROT LYS 127 CD ) 15.084 ( PROT LYS 127 CE ) 15.084 ( PROT LYS 127 NZ ) 15.084 ( PROT LYS 127 HZ1 ) 15.084 ( PROT LYS 127 HZ2 ) 15.084 ( PROT LYS 127 HZ3 ) 15.084 ( PROT LYS 127 C ) 18.855 ( PROT LYS 127 O ) 18.855 ( PROT LYS 128 N ) 18.855 ( PROT LYS 128 H ) 15.084 ( PROT LYS 128 CA ) 18.855 ( PROT LYS 128 CB ) 15.084 ( PROT LYS 128 CG ) 15.084 ( PROT LYS 128 CD ) 15.084 ( PROT LYS 128 CE ) 15.084 ( PROT LYS 128 NZ ) 15.084 ( PROT LYS 128 HZ1 ) 15.084 ( PROT LYS 128 HZ2 ) 15.084 ( PROT LYS 128 HZ3 ) 15.084 ( PROT LYS 128 C ) 18.855 ( PROT LYS 128 O ) 18.855 ( PROT VAL 129 N ) 18.855 ( PROT VAL 129 H ) 15.084 ( PROT VAL 129 CA ) 18.855 ( PROT VAL 129 CB ) 15.084 ( PROT VAL 129 CG1 ) 15.084 ( PROT VAL 129 CG2 ) 15.084 ( PROT VAL 129 C ) 18.855 ( PROT VAL 129 O ) 18.855 ( PROT HIS 130 N ) 18.855 ( PROT HIS 130 H ) 15.084 ( PROT HIS 130 CA ) 18.855 ( PROT HIS 130 CB ) 15.084 ( PROT HIS 130 CG ) 15.084 ( PROT HIS 130 ND1 ) 15.084 ( PROT HIS 130 HD1 ) 15.084 ( PROT HIS 130 CD2 ) 15.084 ( PROT HIS 130 NE2 ) 15.084 ( PROT HIS 130 CE1 ) 15.084 ( PROT HIS 130 C ) 18.855 ( PROT HIS 130 O ) 18.855 ( PROT VAL 131 N ) 18.855 ( PROT VAL 131 H ) 15.084 ( PROT VAL 131 CA ) 18.855 ( PROT VAL 131 CB ) 15.084 ( PROT VAL 131 CG1 ) 15.084 ( PROT VAL 131 CG2 ) 15.084 ( PROT VAL 131 C ) 18.855 ( PROT VAL 131 O ) 18.855 ( PROT ILE 132 N ) 18.855 ( PROT ILE 132 H ) 15.084 ( PROT ILE 132 CA ) 18.855 ( PROT ILE 132 CB ) 15.084 ( PROT ILE 132 CG2 ) 15.084 ( PROT ILE 132 CG1 ) 15.084 ( PROT ILE 132 CD ) 15.084 ( PROT ILE 132 C ) 18.855 ( PROT ILE 132 O ) 18.855 ( PROT PHE 133 N ) 18.855 ( PROT PHE 133 H ) 15.084 ( PROT PHE 133 CA ) 18.855 ( PROT PHE 133 CB ) 15.084 ( PROT PHE 133 CG ) 15.084 ( PROT PHE 133 CD1 ) 15.084 ( PROT PHE 133 CD2 ) 15.084 ( PROT PHE 133 CE1 ) 15.084 ( PROT PHE 133 CE2 ) 15.084 ( PROT PHE 133 CZ ) 15.084 ( PROT PHE 133 C ) 18.855 ( PROT PHE 133 O ) 18.855 ( PROT ASN 134 N ) 18.855 ( PROT ASN 134 H ) 15.084 ( PROT ASN 134 CA ) 18.855 ( PROT ASN 134 CB ) 15.084 ( PROT ASN 134 CG ) 15.084 ( PROT ASN 134 OD1 ) 15.084 ( PROT ASN 134 ND2 ) 15.084 ( PROT ASN 134 HD21 ) 15.084 ( PROT ASN 134 HD22 ) 15.084 ( PROT ASN 134 C ) 18.855 ( PROT ASN 134 O ) 18.855 ( PROT TYR 135 N ) 18.855 ( PROT TYR 135 H ) 15.084 ( PROT TYR 135 CA ) 18.855 ( PROT TYR 135 CB ) 15.084 ( PROT TYR 135 CG ) 15.084 ( PROT TYR 135 CD1 ) 15.084 ( PROT TYR 135 CE1 ) 15.084 ( PROT TYR 135 CD2 ) 15.084 ( PROT TYR 135 CE2 ) 15.084 ( PROT TYR 135 CZ ) 15.084 ( PROT TYR 135 OH ) 15.084 ( PROT TYR 135 HH ) 15.084 ( PROT TYR 135 C ) 18.855 ( PROT TYR 135 O ) 18.855 ( PROT LYS 136 N ) 18.855 ( PROT LYS 136 H ) 15.084 ( PROT LYS 136 CA ) 18.855 ( PROT LYS 136 CB ) 15.084 ( PROT LYS 136 CG ) 15.084 ( PROT LYS 136 CD ) 15.084 ( PROT LYS 136 CE ) 15.084 ( PROT LYS 136 NZ ) 15.084 ( PROT LYS 136 HZ1 ) 15.084 ( PROT LYS 136 HZ2 ) 15.084 ( PROT LYS 136 HZ3 ) 15.084 ( PROT LYS 136 C ) 18.855 ( PROT LYS 136 O ) 18.855 ( PROT GLY 137 N ) 18.855 ( PROT GLY 137 H ) 15.084 ( PROT GLY 137 CA ) 18.855 ( PROT GLY 137 C ) 18.855 ( PROT GLY 137 O ) 18.855 ( PROT LYS 138 N ) 18.855 ( PROT LYS 138 H ) 15.084 ( PROT LYS 138 CA ) 18.855 ( PROT LYS 138 CB ) 15.084 ( PROT LYS 138 CG ) 15.084 ( PROT LYS 138 CD ) 15.084 ( PROT LYS 138 CE ) 15.084 ( PROT LYS 138 NZ ) 15.084 ( PROT LYS 138 HZ1 ) 15.084 ( PROT LYS 138 HZ2 ) 15.084 ( PROT LYS 138 HZ3 ) 15.084 ( PROT LYS 138 C ) 18.855 ( PROT LYS 138 O ) 18.855 ( PROT ASN 139 N ) 18.855 ( PROT ASN 139 H ) 15.084 ( PROT ASN 139 CA ) 18.855 ( PROT ASN 139 CB ) 15.084 ( PROT ASN 139 CG ) 15.084 ( PROT ASN 139 OD1 ) 15.084 ( PROT ASN 139 ND2 ) 15.084 ( PROT ASN 139 HD21 ) 15.084 ( PROT ASN 139 HD22 ) 15.084 ( PROT ASN 139 C ) 18.855 ( PROT ASN 139 O ) 18.855 ( PROT VAL 140 N ) 18.855 ( PROT VAL 140 H ) 15.084 ( PROT VAL 140 CA ) 18.855 ( PROT VAL 140 CB ) 15.084 ( PROT VAL 140 CG1 ) 15.084 ( PROT VAL 140 CG2 ) 15.084 ( PROT VAL 140 C ) 18.855 ( PROT VAL 140 O ) 18.855 ( PROT LEU 141 N ) 18.855 ( PROT LEU 141 H ) 15.084 ( PROT LEU 141 CA ) 18.855 ( PROT LEU 141 CB ) 15.084 ( PROT LEU 141 CG ) 15.084 ( PROT LEU 141 CD1 ) 15.084 ( PROT LEU 141 CD2 ) 15.084 ( PROT LEU 141 C ) 18.855 ( PROT LEU 141 O ) 18.855 ( PROT ILE 142 N ) 18.855 ( PROT ILE 142 H ) 15.084 ( PROT ILE 142 CA ) 18.855 ( PROT ILE 142 CB ) 15.084 ( PROT ILE 142 CG2 ) 15.084 ( PROT ILE 142 CG1 ) 15.084 ( PROT ILE 142 CD ) 15.084 ( PROT ILE 142 C ) 18.855 ( PROT ILE 142 O ) 18.855 ( PROT ASN 143 N ) 18.855 ( PROT ASN 143 H ) 15.084 ( PROT ASN 143 CA ) 18.855 ( PROT ASN 143 CB ) 15.084 ( PROT ASN 143 CG ) 15.084 ( PROT ASN 143 OD1 ) 15.084 ( PROT ASN 143 ND2 ) 15.084 ( PROT ASN 143 HD21 ) 15.084 ( PROT ASN 143 HD22 ) 15.084 ( PROT ASN 143 C ) 18.855 ( PROT ASN 143 O ) 18.855 ( PROT LYS 144 N ) 18.855 ( PROT LYS 144 H ) 15.084 ( PROT LYS 144 CA ) 18.855 ( PROT LYS 144 CB ) 15.084 ( PROT LYS 144 CG ) 15.084 ( PROT LYS 144 CD ) 15.084 ( PROT LYS 144 CE ) 15.084 ( PROT LYS 144 NZ ) 15.084 ( PROT LYS 144 HZ1 ) 15.084 ( PROT LYS 144 HZ2 ) 15.084 ( PROT LYS 144 HZ3 ) 15.084 ( PROT LYS 144 C ) 18.855 ( PROT LYS 144 O ) 18.855 ( PROT ASP 145 N ) 18.855 ( PROT ASP 145 H ) 15.084 ( PROT ASP 145 CA ) 18.855 ( PROT ASP 145 CB ) 15.084 ( PROT ASP 145 CG ) 15.084 ( PROT ASP 145 OD1 ) 15.084 ( PROT ASP 145 OD2 ) 15.084 ( PROT ASP 145 C ) 18.855 ( PROT ASP 145 O ) 18.855 ( PROT ILE 146 N ) 18.855 ( PROT ILE 146 H ) 15.084 ( PROT ILE 146 CA ) 18.855 ( PROT ILE 146 CB ) 15.084 ( PROT ILE 146 CG2 ) 15.084 ( PROT ILE 146 CG1 ) 15.084 ( PROT ILE 146 CD ) 15.084 ( PROT ILE 146 C ) 18.855 ( PROT ILE 146 O ) 18.855 ( PROT ARG 147 N ) 18.855 ( PROT ARG 147 H ) 15.084 ( PROT ARG 147 CA ) 18.855 ( PROT ARG 147 CB ) 15.084 ( PROT ARG 147 CG ) 15.084 ( PROT ARG 147 CD ) 15.084 ( PROT ARG 147 NE ) 15.084 ( PROT ARG 147 HE ) 15.084 ( PROT ARG 147 CZ ) 15.084 ( PROT ARG 147 NH1 ) 15.084 ( PROT ARG 147 HH11 ) 15.084 ( PROT ARG 147 HH12 ) 15.084 ( PROT ARG 147 NH2 ) 15.084 ( PROT ARG 147 HH21 ) 15.084 ( PROT ARG 147 HH22 ) 15.084 ( PROT ARG 147 C ) 18.855 ( PROT ARG 147 O ) 18.855 ( PROT CYS 148 N ) 18.855 ( PROT CYS 148 H ) 15.084 ( PROT CYS 148 CA ) 18.855 ( PROT CYS 148 CB ) 15.084 ( PROT CYS 148 SG ) 15.084 ( PROT CYS 148 C ) 18.855 ( PROT CYS 148 O ) 18.855 ( PROT LYS 149 N ) 18.855 ( PROT LYS 149 H ) 15.084 ( PROT LYS 149 CA ) 18.855 ( PROT LYS 149 CB ) 15.084 ( PROT LYS 149 CG ) 15.084 ( PROT LYS 149 CD ) 15.084 ( PROT LYS 149 CE ) 15.084 ( PROT LYS 149 NZ ) 15.084 ( PROT LYS 149 HZ1 ) 15.084 ( PROT LYS 149 HZ2 ) 15.084 ( PROT LYS 149 HZ3 ) 15.084 ( PROT LYS 149 C ) 18.855 ( PROT LYS 149 O ) 18.855 ( PROT ASP 150 N ) 18.855 ( PROT ASP 150 H ) 15.084 ( PROT ASP 150 CA ) 18.855 ( PROT ASP 150 CB ) 15.084 ( PROT ASP 150 CG ) 15.084 ( PROT ASP 150 OD1 ) 15.084 ( PROT ASP 150 OD2 ) 15.084 ( PROT ASP 150 C ) 18.855 ( PROT ASP 150 O ) 18.855 ( PROT ASP 151 N ) 18.855 ( PROT ASP 151 H ) 15.084 ( PROT ASP 151 CA ) 18.855 ( PROT ASP 151 CB ) 15.084 ( PROT ASP 151 CG ) 15.084 ( PROT ASP 151 OD1 ) 15.084 ( PROT ASP 151 OD2 ) 15.084 ( PROT ASP 151 C ) 18.855 ( PROT ASP 151 O ) 18.855 ( PROT GLU 152 N ) 18.855 ( PROT GLU 152 H ) 15.084 ( PROT GLU 152 CA ) 18.855 ( PROT GLU 152 CB ) 15.084 ( PROT GLU 152 CG ) 15.084 ( PROT GLU 152 CD ) 15.084 ( PROT GLU 152 OE1 ) 15.084 ( PROT GLU 152 OE2 ) 15.084 ( PROT GLU 152 C ) 18.855 ( PROT GLU 152 O ) 18.855 ( PROT PHE 153 N ) 18.855 ( PROT PHE 153 H ) 15.084 ( PROT PHE 153 CA ) 18.855 ( PROT PHE 153 CB ) 15.084 ( PROT PHE 153 CG ) 15.084 ( PROT PHE 153 CD1 ) 15.084 ( PROT PHE 153 CD2 ) 15.084 ( PROT PHE 153 CE1 ) 15.084 ( PROT PHE 153 CE2 ) 15.084 ( PROT PHE 153 CZ ) 15.084 ( PROT PHE 153 C ) 18.855 ( PROT PHE 153 O ) 18.855 ( PROT THR 154 N ) 18.855 ( PROT THR 154 H ) 15.084 ( PROT THR 154 CA ) 18.855 ( PROT THR 154 CB ) 15.084 ( PROT THR 154 OG1 ) 15.084 ( PROT THR 154 HG1 ) 15.084 ( PROT THR 154 CG2 ) 15.084 ( PROT THR 154 C ) 18.855 ( PROT THR 154 O ) 18.855 ( PROT HIS 155 N ) 18.855 ( PROT HIS 155 H ) 15.084 ( PROT HIS 155 CA ) 18.855 ( PROT HIS 155 CB ) 15.084 ( PROT HIS 155 CG ) 15.084 ( PROT HIS 155 ND1 ) 15.084 ( PROT HIS 155 HD1 ) 15.084 ( PROT HIS 155 CD2 ) 15.084 ( PROT HIS 155 NE2 ) 15.084 ( PROT HIS 155 CE1 ) 15.084 ( PROT HIS 155 C ) 18.855 ( PROT HIS 155 O ) 18.855 ( PROT LEU 156 N ) 18.855 ( PROT LEU 156 H ) 15.084 ( PROT LEU 156 CA ) 18.855 ( PROT LEU 156 CB ) 15.084 ( PROT LEU 156 CG ) 15.084 ( PROT LEU 156 CD1 ) 15.084 ( PROT LEU 156 CD2 ) 15.084 ( PROT LEU 156 C ) 18.855 ( PROT LEU 156 O ) 18.855 ( PROT TYR 157 N ) 18.855 ( PROT TYR 157 H ) 15.084 ( PROT TYR 157 CA ) 18.855 ( PROT TYR 157 CB ) 15.084 ( PROT TYR 157 CG ) 15.084 ( PROT TYR 157 CD1 ) 15.084 ( PROT TYR 157 CE1 ) 15.084 ( PROT TYR 157 CD2 ) 15.084 ( PROT TYR 157 CE2 ) 15.084 ( PROT TYR 157 CZ ) 15.084 ( PROT TYR 157 OH ) 15.084 ( PROT TYR 157 HH ) 15.084 ( PROT TYR 157 C ) 18.855 ( PROT TYR 157 O ) 18.855 ( PROT THR 158 N ) 18.855 ( PROT THR 158 H ) 15.084 ( PROT THR 158 CA ) 18.855 ( PROT THR 158 CB ) 15.084 ( PROT THR 158 OG1 ) 15.084 ( PROT THR 158 HG1 ) 15.084 ( PROT THR 158 CG2 ) 15.084 ( PROT THR 158 C ) 18.855 ( PROT THR 158 O ) 18.855 ( PROT LEU 159 N ) 18.855 ( PROT LEU 159 H ) 15.084 ( PROT LEU 159 CA ) 18.855 ( PROT LEU 159 CB ) 15.084 ( PROT LEU 159 CG ) 15.084 ( PROT LEU 159 CD1 ) 15.084 ( PROT LEU 159 CD2 ) 15.084 ( PROT LEU 159 C ) 18.855 ( PROT LEU 159 O ) 18.855 ( PROT ILE 160 N ) 18.855 ( PROT ILE 160 H ) 15.084 ( PROT ILE 160 CA ) 18.855 ( PROT ILE 160 CB ) 15.084 ( PROT ILE 160 CG2 ) 15.084 ( PROT ILE 160 CG1 ) 15.084 ( PROT ILE 160 CD ) 15.084 ( PROT ILE 160 C ) 18.855 ( PROT ILE 160 O ) 18.855 ( PROT VAL 161 N ) 18.855 ( PROT VAL 161 H ) 15.084 ( PROT VAL 161 CA ) 18.855 ( PROT VAL 161 CB ) 15.084 ( PROT VAL 161 CG1 ) 15.084 ( PROT VAL 161 CG2 ) 15.084 ( PROT VAL 161 C ) 18.855 ( PROT VAL 161 O ) 18.855 ( PROT ARG 162 N ) 18.855 ( PROT ARG 162 H ) 15.084 ( PROT ARG 162 CA ) 18.855 ( PROT ARG 162 CB ) 15.084 ( PROT ARG 162 CG ) 15.084 ( PROT ARG 162 CD ) 15.084 ( PROT ARG 162 NE ) 15.084 ( PROT ARG 162 HE ) 15.084 ( PROT ARG 162 CZ ) 15.084 ( PROT ARG 162 NH1 ) 15.084 ( PROT ARG 162 HH11 ) 15.084 ( PROT ARG 162 HH12 ) 15.084 ( PROT ARG 162 NH2 ) 15.084 ( PROT ARG 162 HH21 ) 15.084 ( PROT ARG 162 HH22 ) 15.084 ( PROT ARG 162 C ) 18.855 ( PROT ARG 162 O ) 18.855 ( PROT PRO 163 N ) 18.855 ( PROT PRO 163 CD ) 15.084 ( PROT PRO 163 CA ) 18.855 ( PROT PRO 163 CB ) 15.084 ( PROT PRO 163 CG ) 15.084 ( PROT PRO 163 C ) 18.855 ( PROT PRO 163 O ) 18.855 ( PROT ASP 164 N ) 18.855 ( PROT ASP 164 H ) 15.084 ( PROT ASP 164 CA ) 18.855 ( PROT ASP 164 CB ) 15.084 ( PROT ASP 164 CG ) 15.084 ( PROT ASP 164 OD1 ) 15.084 ( PROT ASP 164 OD2 ) 15.084 ( PROT ASP 164 C ) 18.855 ( PROT ASP 164 O ) 18.855 ( PROT ASN 165 N ) 18.855 ( PROT ASN 165 H ) 15.084 ( PROT ASN 165 CA ) 18.855 ( PROT ASN 165 CB ) 15.084 ( PROT ASN 165 CG ) 15.084 ( PROT ASN 165 OD1 ) 15.084 ( PROT ASN 165 ND2 ) 15.084 ( PROT ASN 165 HD21 ) 15.084 ( PROT ASN 165 HD22 ) 15.084 ( PROT ASN 165 C ) 18.855 ( PROT ASN 165 O ) 18.855 ( PROT THR 166 N ) 18.855 ( PROT THR 166 H ) 15.084 ( PROT THR 166 CA ) 18.855 ( PROT THR 166 CB ) 15.084 ( PROT THR 166 OG1 ) 15.084 ( PROT THR 166 HG1 ) 15.084 ( PROT THR 166 CG2 ) 15.084 ( PROT THR 166 C ) 18.855 ( PROT THR 166 O ) 18.855 ( PROT TYR 167 N ) 18.855 ( PROT TYR 167 H ) 15.084 ( PROT TYR 167 CA ) 18.855 ( PROT TYR 167 CB ) 15.084 ( PROT TYR 167 CG ) 15.084 ( PROT TYR 167 CD1 ) 15.084 ( PROT TYR 167 CE1 ) 15.084 ( PROT TYR 167 CD2 ) 15.084 ( PROT TYR 167 CE2 ) 15.084 ( PROT TYR 167 CZ ) 15.084 ( PROT TYR 167 OH ) 15.084 ( PROT TYR 167 HH ) 15.084 ( PROT TYR 167 C ) 18.855 ( PROT TYR 167 O ) 18.855 ( PROT GLU 168 N ) 18.855 ( PROT GLU 168 H ) 15.084 ( PROT GLU 168 CA ) 18.855 ( PROT GLU 168 CB ) 15.084 ( PROT GLU 168 CG ) 15.084 ( PROT GLU 168 CD ) 15.084 ( PROT GLU 168 OE1 ) 15.084 ( PROT GLU 168 OE2 ) 15.084 ( PROT GLU 168 C ) 18.855 ( PROT GLU 168 O ) 18.855 ( PROT VAL 169 N ) 18.855 ( PROT VAL 169 H ) 15.084 ( PROT VAL 169 CA ) 18.855 ( PROT VAL 169 CB ) 15.084 ( PROT VAL 169 CG1 ) 15.084 ( PROT VAL 169 CG2 ) 15.084 ( PROT VAL 169 C ) 18.855 ( PROT VAL 169 O ) 18.855 ( PROT LYS 170 N ) 18.855 ( PROT LYS 170 H ) 15.084 ( PROT LYS 170 CA ) 18.855 ( PROT LYS 170 CB ) 15.084 ( PROT LYS 170 CG ) 15.084 ( PROT LYS 170 CD ) 15.084 ( PROT LYS 170 CE ) 15.084 ( PROT LYS 170 NZ ) 15.084 ( PROT LYS 170 HZ1 ) 15.084 ( PROT LYS 170 HZ2 ) 15.084 ( PROT LYS 170 HZ3 ) 15.084 ( PROT LYS 170 C ) 18.855 ( PROT LYS 170 O ) 18.855 ( PROT ILE 171 N ) 18.855 ( PROT ILE 171 H ) 15.084 ( PROT ILE 171 CA ) 18.855 ( PROT ILE 171 CB ) 15.084 ( PROT ILE 171 CG2 ) 15.084 ( PROT ILE 171 CG1 ) 15.084 ( PROT ILE 171 CD ) 15.084 ( PROT ILE 171 C ) 18.855 ( PROT ILE 171 O ) 18.855 ( PROT ASP 172 N ) 18.855 ( PROT ASP 172 H ) 15.084 ( PROT ASP 172 CA ) 18.855 ( PROT ASP 172 CB ) 15.084 ( PROT ASP 172 CG ) 15.084 ( PROT ASP 172 OD1 ) 15.084 ( PROT ASP 172 OD2 ) 15.084 ( PROT ASP 172 C ) 18.855 ( PROT ASP 172 O ) 18.855 ( PROT ASN 173 N ) 18.855 ( PROT ASN 173 H ) 15.084 ( PROT ASN 173 CA ) 18.855 ( PROT ASN 173 CB ) 15.084 ( PROT ASN 173 CG ) 15.084 ( PROT ASN 173 OD1 ) 15.084 ( PROT ASN 173 ND2 ) 15.084 ( PROT ASN 173 HD21 ) 15.084 ( PROT ASN 173 HD22 ) 15.084 ( PROT ASN 173 C ) 18.855 ( PROT ASN 173 O ) 18.855 ( PROT SER 174 N ) 18.855 ( PROT SER 174 H ) 15.084 ( PROT SER 174 CA ) 18.855 ( PROT SER 174 CB ) 15.084 ( PROT SER 174 OG ) 15.084 ( PROT SER 174 HG ) 15.084 ( PROT SER 174 C ) 18.855 ( PROT SER 174 O ) 18.855 ( PROT GLN 175 N ) 18.855 ( PROT GLN 175 H ) 15.084 ( PROT GLN 175 CA ) 18.855 ( PROT GLN 175 CB ) 15.084 ( PROT GLN 175 CG ) 15.084 ( PROT GLN 175 CD ) 15.084 ( PROT GLN 175 OE1 ) 15.084 ( PROT GLN 175 NE2 ) 15.084 ( PROT GLN 175 HE21 ) 15.084 ( PROT GLN 175 HE22 ) 15.084 ( PROT GLN 175 C ) 18.855 ( PROT GLN 175 O ) 18.855 ( PROT VAL 176 N ) 18.855 ( PROT VAL 176 H ) 15.084 ( PROT VAL 176 CA ) 18.855 ( PROT VAL 176 CB ) 15.084 ( PROT VAL 176 CG1 ) 15.084 ( PROT VAL 176 CG2 ) 15.084 ( PROT VAL 176 C ) 18.855 ( PROT VAL 176 O ) 18.855 ( PROT GLU 177 N ) 18.855 ( PROT GLU 177 H ) 15.084 ( PROT GLU 177 CA ) 18.855 ( PROT GLU 177 CB ) 15.084 ( PROT GLU 177 CG ) 15.084 ( PROT GLU 177 CD ) 15.084 ( PROT GLU 177 OE1 ) 15.084 ( PROT GLU 177 OE2 ) 15.084 ( PROT GLU 177 C ) 18.855 ( PROT GLU 177 O ) 18.855 ( PROT SER 178 N ) 18.855 ( PROT SER 178 H ) 15.084 ( PROT SER 178 CA ) 18.855 ( PROT SER 178 CB ) 15.084 ( PROT SER 178 OG ) 15.084 ( PROT SER 178 HG ) 15.084 ( PROT SER 178 C ) 18.855 ( PROT SER 178 O ) 18.855 ( PROT GLY 179 N ) 18.855 ( PROT GLY 179 H ) 15.084 ( PROT GLY 179 CA ) 18.855 ( PROT GLY 179 C ) 18.855 ( PROT GLY 179 O ) 18.855 ( PROT SER 180 N ) 18.855 ( PROT SER 180 H ) 15.084 ( PROT SER 180 CA ) 18.855 ( PROT SER 180 CB ) 15.084 ( PROT SER 180 OG ) 15.084 ( PROT SER 180 HG ) 15.084 ( PROT SER 180 C ) 18.855 ( PROT SER 180 O ) 18.855 ( PROT LEU 181 N ) 18.855 ( PROT LEU 181 H ) 15.084 ( PROT LEU 181 CA ) 18.855 ( PROT LEU 181 CB ) 15.084 ( PROT LEU 181 CG ) 15.084 ( PROT LEU 181 CD1 ) 15.084 ( PROT LEU 181 CD2 ) 15.084 ( PROT LEU 181 C ) 18.855 ( PROT LEU 181 O ) 18.855 ( PROT GLU 182 N ) 18.855 ( PROT GLU 182 H ) 15.084 ( PROT GLU 182 CA ) 18.855 ( PROT GLU 182 CB ) 15.084 ( PROT GLU 182 CG ) 15.084 ( PROT GLU 182 CD ) 15.084 ( PROT GLU 182 OE1 ) 15.084 ( PROT GLU 182 OE2 ) 15.084 ( PROT GLU 182 C ) 18.855 ( PROT GLU 182 O ) 18.855 ( PROT ASP 183 N ) 18.855 ( PROT ASP 183 H ) 15.084 ( PROT ASP 183 CA ) 18.855 ( PROT ASP 183 CB ) 15.084 ( PROT ASP 183 CG ) 15.084 ( PROT ASP 183 OD1 ) 15.084 ( PROT ASP 183 OD2 ) 15.084 ( PROT ASP 183 C ) 18.855 ( PROT ASP 183 O ) 18.855 ( PROT ASP 184 N ) 18.855 ( PROT ASP 184 H ) 15.084 ( PROT ASP 184 CA ) 18.855 ( PROT ASP 184 CB ) 15.084 ( PROT ASP 184 CG ) 15.084 ( PROT ASP 184 OD1 ) 15.084 ( PROT ASP 184 OD2 ) 15.084 ( PROT ASP 184 C ) 18.855 ( PROT ASP 184 O ) 18.855 ( PROT TRP 185 N ) 18.855 ( PROT TRP 185 H ) 15.084 ( PROT TRP 185 CA ) 18.855 ( PROT TRP 185 CB ) 15.084 ( PROT TRP 185 CG ) 15.084 ( PROT TRP 185 CD2 ) 15.084 ( PROT TRP 185 CE2 ) 15.084 ( PROT TRP 185 CE3 ) 15.084 ( PROT TRP 185 CD1 ) 15.084 ( PROT TRP 185 NE1 ) 15.084 ( PROT TRP 185 HE1 ) 15.084 ( PROT TRP 185 CZ2 ) 15.084 ( PROT TRP 185 CZ3 ) 15.084 ( PROT TRP 185 CH2 ) 15.084 ( PROT TRP 185 C ) 18.855 ( PROT TRP 185 O ) 18.855 ( PROT ASP 186 N ) 18.855 ( PROT ASP 186 H ) 15.084 ( PROT ASP 186 CA ) 18.855 ( PROT ASP 186 CB ) 15.084 ( PROT ASP 186 CG ) 15.084 ( PROT ASP 186 OD1 ) 15.084 ( PROT ASP 186 OD2 ) 15.084 ( PROT ASP 186 C ) 18.855 ( PROT ASP 186 O ) 18.855 ( PROT PHE 187 N ) 18.855 ( PROT PHE 187 H ) 15.084 ( PROT PHE 187 CA ) 18.855 ( PROT PHE 187 CB ) 15.084 ( PROT PHE 187 CG ) 15.084 ( PROT PHE 187 CD1 ) 15.084 ( PROT PHE 187 CD2 ) 15.084 ( PROT PHE 187 CE1 ) 15.084 ( PROT PHE 187 CE2 ) 15.084 ( PROT PHE 187 CZ ) 15.084 ( PROT PHE 187 C ) 18.855 ( PROT PHE 187 O ) 18.855 ( PROT PRO 188 N ) 18.855 ( PROT PRO 188 CD ) 15.084 ( PROT PRO 188 CA ) 18.855 ( PROT PRO 188 CB ) 15.084 ( PROT PRO 188 CG ) 15.084 ( PROT PRO 188 C ) 18.855 ( PROT PRO 188 O ) 18.855 ( PROT SER 189 N ) 18.855 ( PROT SER 189 H ) 15.084 ( PROT SER 189 CA ) 18.855 ( PROT SER 189 CB ) 15.084 ( PROT SER 189 OG ) 15.084 ( PROT SER 189 HG ) 15.084 ( PROT SER 189 C ) 18.855 ( PROT SER 189 O ) 18.855 ( PROT ILE 190 N ) 18.855 ( PROT ILE 190 H ) 15.084 ( PROT ILE 190 CA ) 18.855 ( PROT ILE 190 CB ) 15.084 ( PROT ILE 190 CG2 ) 15.084 ( PROT ILE 190 CG1 ) 15.084 ( PROT ILE 190 CD ) 15.084 ( PROT ILE 190 C ) 18.855 ( PROT ILE 190 O ) 18.855 ( PROT TYR 191 N ) 18.855 ( PROT TYR 191 H ) 15.084 ( PROT TYR 191 CA ) 18.855 ( PROT TYR 191 CB ) 15.084 ( PROT TYR 191 CG ) 15.084 ( PROT TYR 191 CD1 ) 15.084 ( PROT TYR 191 CE1 ) 15.084 ( PROT TYR 191 CD2 ) 15.084 ( PROT TYR 191 CE2 ) 15.084 ( PROT TYR 191 CZ ) 15.084 ( PROT TYR 191 OH ) 15.084 ( PROT TYR 191 HH ) 15.084 ( PROT TYR 191 C ) 18.855 ( PROT TYR 191 O ) 18.855 ( PROT ALA 192 N ) 18.855 ( PROT ALA 192 H ) 15.084 ( PROT ALA 192 CA ) 18.855 ( PROT ALA 192 CB ) 15.084 ( PROT ALA 192 C ) 18.855 ( PROT ALA 192 O ) 18.855 ( PROT TYR 193 N ) 18.855 ( PROT TYR 193 H ) 15.084 ( PROT TYR 193 CA ) 18.855 ( PROT TYR 193 CB ) 15.084 ( PROT TYR 193 CG ) 15.084 ( PROT TYR 193 CD1 ) 15.084 ( PROT TYR 193 CE1 ) 15.084 ( PROT TYR 193 CD2 ) 15.084 ( PROT TYR 193 CE2 ) 15.084 ( PROT TYR 193 CZ ) 15.084 ( PROT TYR 193 OH ) 15.084 ( PROT TYR 193 HH ) 15.084 ( PROT TYR 193 C ) 18.855 ( PROT TYR 193 O ) 18.855 ( PROT ASP 194 N ) 18.855 ( PROT ASP 194 H ) 15.084 ( PROT ASP 194 CA ) 18.855 ( PROT ASP 194 CB ) 15.084 ( PROT ASP 194 CG ) 15.084 ( PROT ASP 194 OD1 ) 15.084 ( PROT ASP 194 OD2 ) 15.084 ( PROT ASP 194 C ) 18.855 ( PROT ASP 194 O ) 18.855 ( PROT ASN 195 N ) 18.855 ( PROT ASN 195 H ) 15.084 ( PROT ASN 195 CA ) 18.855 ( PROT ASN 195 CB ) 15.084 ( PROT ASN 195 CG ) 15.084 ( PROT ASN 195 OD1 ) 15.084 ( PROT ASN 195 ND2 ) 15.084 ( PROT ASN 195 HD21 ) 15.084 ( PROT ASN 195 HD22 ) 15.084 ( PROT ASN 195 C ) 18.855 ( PROT ASN 195 O ) 18.855 ( PROT PHE 196 N ) 18.855 ( PROT PHE 196 H ) 15.084 ( PROT PHE 196 CA ) 18.855 ( PROT PHE 196 CB ) 15.084 ( PROT PHE 196 CG ) 15.084 ( PROT PHE 196 CD1 ) 15.084 ( PROT PHE 196 CD2 ) 15.084 ( PROT PHE 196 CE1 ) 15.084 ( PROT PHE 196 CE2 ) 15.084 ( PROT PHE 196 CZ ) 15.084 ( PROT PHE 196 C ) 18.855 ( PROT PHE 196 O ) 18.855 ( PROT GLY 197 N ) 18.855 ( PROT GLY 197 H ) 15.084 ( PROT GLY 197 CA ) 18.855 ( PROT GLY 197 C ) 18.855 ( PROT GLY 197 O ) 18.855 ( PROT VAL 198 N ) 18.855 ( PROT VAL 198 H ) 15.084 ( PROT VAL 198 CA ) 18.855 ( PROT VAL 198 CB ) 15.084 ( PROT VAL 198 CG1 ) 15.084 ( PROT VAL 198 CG2 ) 15.084 ( PROT VAL 198 C ) 18.855 ( PROT VAL 198 O ) 18.855 ( PROT LEU 199 N ) 18.855 ( PROT LEU 199 H ) 15.084 ( PROT LEU 199 CA ) 18.855 ( PROT LEU 199 CB ) 15.084 ( PROT LEU 199 CG ) 15.084 ( PROT LEU 199 CD1 ) 15.084 ( PROT LEU 199 CD2 ) 15.084 ( PROT LEU 199 C ) 18.855 ( PROT LEU 199 O ) 18.855 ( PROT GLY 200 N ) 18.855 ( PROT GLY 200 H ) 15.084 ( PROT GLY 200 CA ) 18.855 ( PROT GLY 200 C ) 18.855 ( PROT GLY 200 O ) 18.855 ( PROT LEU 201 N ) 18.855 ( PROT LEU 201 H ) 15.084 ( PROT LEU 201 CA ) 18.855 ( PROT LEU 201 CB ) 15.084 ( PROT LEU 201 CG ) 15.084 ( PROT LEU 201 CD1 ) 15.084 ( PROT LEU 201 CD2 ) 15.084 ( PROT LEU 201 C ) 18.855 ( PROT LEU 201 O ) 18.855 ( PROT ASP 202 N ) 18.855 ( PROT ASP 202 H ) 15.084 ( PROT ASP 202 CA ) 18.855 ( PROT ASP 202 CB ) 15.084 ( PROT ASP 202 CG ) 15.084 ( PROT ASP 202 OD1 ) 15.084 ( PROT ASP 202 OD2 ) 15.084 ( PROT ASP 202 C ) 18.855 ( PROT ASP 202 O ) 18.855 ( PROT LEU 203 N ) 18.855 ( PROT LEU 203 H ) 15.084 ( PROT LEU 203 CA ) 18.855 ( PROT LEU 203 CB ) 15.084 ( PROT LEU 203 CG ) 15.084 ( PROT LEU 203 CD1 ) 15.084 ( PROT LEU 203 CD2 ) 15.084 ( PROT LEU 203 C ) 18.855 ( PROT LEU 203 O ) 18.855 ( PROT TRP 204 N ) 18.855 ( PROT TRP 204 H ) 15.084 ( PROT TRP 204 CA ) 18.855 ( PROT TRP 204 CB ) 15.084 ( PROT TRP 204 CG ) 15.084 ( PROT TRP 204 CD2 ) 15.084 ( PROT TRP 204 CE2 ) 15.084 ( PROT TRP 204 CE3 ) 15.084 ( PROT TRP 204 CD1 ) 15.084 ( PROT TRP 204 NE1 ) 15.084 ( PROT TRP 204 HE1 ) 15.084 ( PROT TRP 204 CZ2 ) 15.084 ( PROT TRP 204 CZ3 ) 15.084 ( PROT TRP 204 CH2 ) 15.084 ( PROT TRP 204 C ) 18.855 ( PROT TRP 204 O ) 18.855 ( PROT GLN 205 N ) 18.855 ( PROT GLN 205 H ) 15.084 ( PROT GLN 205 CA ) 18.855 ( PROT GLN 205 CB ) 15.084 ( PROT GLN 205 CG ) 15.084 ( PROT GLN 205 CD ) 15.084 ( PROT GLN 205 OE1 ) 15.084 ( PROT GLN 205 NE2 ) 15.084 ( PROT GLN 205 HE21 ) 15.084 ( PROT GLN 205 HE22 ) 15.084 ( PROT GLN 205 C ) 18.855 ( PROT GLN 205 O ) 18.855 ( PROT VAL 206 N ) 18.855 ( PROT VAL 206 H ) 15.084 ( PROT VAL 206 CA ) 18.855 ( PROT VAL 206 CB ) 15.084 ( PROT VAL 206 CG1 ) 15.084 ( PROT VAL 206 CG2 ) 15.084 ( PROT VAL 206 C ) 18.855 ( PROT VAL 206 O ) 18.855 ( PROT LYS 207 N ) 18.855 ( PROT LYS 207 H ) 15.084 ( PROT LYS 207 CA ) 18.855 ( PROT LYS 207 CB ) 15.084 ( PROT LYS 207 CG ) 15.084 ( PROT LYS 207 CD ) 15.084 ( PROT LYS 207 CE ) 15.084 ( PROT LYS 207 NZ ) 15.084 ( PROT LYS 207 HZ1 ) 15.084 ( PROT LYS 207 HZ2 ) 15.084 ( PROT LYS 207 HZ3 ) 15.084 ( PROT LYS 207 C ) 18.855 ( PROT LYS 207 O ) 18.855 ( PROT SER 208 N ) 18.855 ( PROT SER 208 H ) 15.084 ( PROT SER 208 CA ) 18.855 ( PROT SER 208 CB ) 15.084 ( PROT SER 208 OG ) 15.084 ( PROT SER 208 HG ) 15.084 ( PROT SER 208 C ) 18.855 ( PROT SER 208 O ) 18.855 ( PROT GLY 209 N ) 18.855 ( PROT GLY 209 H ) 15.084 ( PROT GLY 209 CA ) 18.855 ( PROT GLY 209 C ) 18.855 ( PROT GLY 209 O ) 18.855 ( PROT THR 210 N ) 18.855 ( PROT THR 210 H ) 15.084 ( PROT THR 210 CA ) 18.855 ( PROT THR 210 CB ) 15.084 ( PROT THR 210 OG1 ) 15.084 ( PROT THR 210 HG1 ) 15.084 ( PROT THR 210 CG2 ) 15.084 ( PROT THR 210 C ) 18.855 ( PROT THR 210 O ) 18.855 ( PROT ILE 211 N ) 18.855 ( PROT ILE 211 H ) 15.084 ( PROT ILE 211 CA ) 18.855 ( PROT ILE 211 CB ) 15.084 ( PROT ILE 211 CG2 ) 15.084 ( PROT ILE 211 CG1 ) 15.084 ( PROT ILE 211 CD ) 15.084 ( PROT ILE 211 C ) 18.855 ( PROT ILE 211 O ) 18.855 ( PROT PHE 212 N ) 18.855 ( PROT PHE 212 H ) 15.084 ( PROT PHE 212 CA ) 18.855 ( PROT PHE 212 CB ) 15.084 ( PROT PHE 212 CG ) 15.084 ( PROT PHE 212 CD1 ) 15.084 ( PROT PHE 212 CD2 ) 15.084 ( PROT PHE 212 CE1 ) 15.084 ( PROT PHE 212 CE2 ) 15.084 ( PROT PHE 212 CZ ) 15.084 ( PROT PHE 212 C ) 18.855 ( PROT PHE 212 O ) 18.855 ( PROT ASP 213 N ) 18.855 ( PROT ASP 213 H ) 15.084 ( PROT ASP 213 CA ) 18.855 ( PROT ASP 213 CB ) 15.084 ( PROT ASP 213 CG ) 15.084 ( PROT ASP 213 OD1 ) 15.084 ( PROT ASP 213 OD2 ) 15.084 ( PROT ASP 213 C ) 18.855 ( PROT ASP 213 O ) 18.855 ( PROT ASN 214 N ) 18.855 ( PROT ASN 214 H ) 15.084 ( PROT ASN 214 CA ) 18.855 ( PROT ASN 214 CB ) 15.084 ( PROT ASN 214 CG ) 15.084 ( PROT ASN 214 OD1 ) 15.084 ( PROT ASN 214 ND2 ) 15.084 ( PROT ASN 214 HD21 ) 15.084 ( PROT ASN 214 HD22 ) 15.084 ( PROT ASN 214 C ) 18.855 ( PROT ASN 214 O ) 18.855 ( PROT PHE 215 N ) 18.855 ( PROT PHE 215 H ) 15.084 ( PROT PHE 215 CA ) 18.855 ( PROT PHE 215 CB ) 15.084 ( PROT PHE 215 CG ) 15.084 ( PROT PHE 215 CD1 ) 15.084 ( PROT PHE 215 CD2 ) 15.084 ( PROT PHE 215 CE1 ) 15.084 ( PROT PHE 215 CE2 ) 15.084 ( PROT PHE 215 CZ ) 15.084 ( PROT PHE 215 C ) 18.855 ( PROT PHE 215 O ) 18.855 ( PROT LEU 216 N ) 18.855 ( PROT LEU 216 H ) 15.084 ( PROT LEU 216 CA ) 18.855 ( PROT LEU 216 CB ) 15.084 ( PROT LEU 216 CG ) 15.084 ( PROT LEU 216 CD1 ) 15.084 ( PROT LEU 216 CD2 ) 15.084 ( PROT LEU 216 C ) 18.855 ( PROT LEU 216 O ) 18.855 ( PROT ILE 217 N ) 18.855 ( PROT ILE 217 H ) 15.084 ( PROT ILE 217 CA ) 18.855 ( PROT ILE 217 CB ) 15.084 ( PROT ILE 217 CG2 ) 15.084 ( PROT ILE 217 CG1 ) 15.084 ( PROT ILE 217 CD ) 15.084 ( PROT ILE 217 C ) 18.855 ( PROT ILE 217 O ) 18.855 ( PROT THR 218 N ) 18.855 ( PROT THR 218 H ) 15.084 ( PROT THR 218 CA ) 18.855 ( PROT THR 218 CB ) 15.084 ( PROT THR 218 OG1 ) 15.084 ( PROT THR 218 HG1 ) 15.084 ( PROT THR 218 CG2 ) 15.084 ( PROT THR 218 C ) 18.855 ( PROT THR 218 O ) 18.855 ( PROT ASN 219 N ) 18.855 ( PROT ASN 219 H ) 15.084 ( PROT ASN 219 CA ) 18.855 ( PROT ASN 219 CB ) 15.084 ( PROT ASN 219 CG ) 15.084 ( PROT ASN 219 OD1 ) 15.084 ( PROT ASN 219 ND2 ) 15.084 ( PROT ASN 219 HD21 ) 15.084 ( PROT ASN 219 HD22 ) 15.084 ( PROT ASN 219 C ) 18.855 ( PROT ASN 219 O ) 18.855 ( PROT ASP 220 N ) 18.855 ( PROT ASP 220 H ) 15.084 ( PROT ASP 220 CA ) 18.855 ( PROT ASP 220 CB ) 15.084 ( PROT ASP 220 CG ) 15.084 ( PROT ASP 220 OD1 ) 15.084 ( PROT ASP 220 OD2 ) 15.084 ( PROT ASP 220 C ) 18.855 ( PROT ASP 220 O ) 18.855 ( PROT GLU 221 N ) 18.855 ( PROT GLU 221 H ) 15.084 ( PROT GLU 221 CA ) 18.855 ( PROT GLU 221 CB ) 15.084 ( PROT GLU 221 CG ) 15.084 ( PROT GLU 221 CD ) 15.084 ( PROT GLU 221 OE1 ) 15.084 ( PROT GLU 221 OE2 ) 15.084 ( PROT GLU 221 C ) 18.855 ( PROT GLU 221 O ) 18.855 ( PROT ALA 222 N ) 18.855 ( PROT ALA 222 H ) 15.084 ( PROT ALA 222 CA ) 18.855 ( PROT ALA 222 CB ) 15.084 ( PROT ALA 222 C ) 18.855 ( PROT ALA 222 O ) 18.855 ( PROT TYR 223 N ) 18.855 ( PROT TYR 223 H ) 15.084 ( PROT TYR 223 CA ) 18.855 ( PROT TYR 223 CB ) 15.084 ( PROT TYR 223 CG ) 15.084 ( PROT TYR 223 CD1 ) 15.084 ( PROT TYR 223 CE1 ) 15.084 ( PROT TYR 223 CD2 ) 15.084 ( PROT TYR 223 CE2 ) 15.084 ( PROT TYR 223 CZ ) 15.084 ( PROT TYR 223 OH ) 15.084 ( PROT TYR 223 HH ) 15.084 ( PROT TYR 223 C ) 18.855 ( PROT TYR 223 O ) 18.855 ( PROT ALA 224 N ) 18.855 ( PROT ALA 224 H ) 15.084 ( PROT ALA 224 CA ) 18.855 ( PROT ALA 224 CB ) 15.084 ( PROT ALA 224 C ) 18.855 ( PROT ALA 224 O ) 18.855 ( PROT GLU 225 N ) 18.855 ( PROT GLU 225 H ) 15.084 ( PROT GLU 225 CA ) 18.855 ( PROT GLU 225 CB ) 15.084 ( PROT GLU 225 CG ) 15.084 ( PROT GLU 225 CD ) 15.084 ( PROT GLU 225 OE1 ) 15.084 ( PROT GLU 225 OE2 ) 15.084 ( PROT GLU 225 C ) 18.855 ( PROT GLU 225 O ) 18.855 ( PROT GLU 226 N ) 18.855 ( PROT GLU 226 H ) 15.084 ( PROT GLU 226 CA ) 18.855 ( PROT GLU 226 CB ) 15.084 ( PROT GLU 226 CG ) 15.084 ( PROT GLU 226 CD ) 15.084 ( PROT GLU 226 OE1 ) 15.084 ( PROT GLU 226 OE2 ) 15.084 ( PROT GLU 226 C ) 18.855 ( PROT GLU 226 O ) 18.855 ( PROT PHE 227 N ) 18.855 ( PROT PHE 227 H ) 15.084 ( PROT PHE 227 CA ) 18.855 ( PROT PHE 227 CB ) 15.084 ( PROT PHE 227 CG ) 15.084 ( PROT PHE 227 CD1 ) 15.084 ( PROT PHE 227 CD2 ) 15.084 ( PROT PHE 227 CE1 ) 15.084 ( PROT PHE 227 CE2 ) 15.084 ( PROT PHE 227 CZ ) 15.084 ( PROT PHE 227 C ) 18.855 ( PROT PHE 227 O ) 18.855 ( PROT GLY 228 N ) 18.855 ( PROT GLY 228 H ) 15.084 ( PROT GLY 228 CA ) 18.855 ( PROT GLY 228 C ) 18.855 ( PROT GLY 228 O ) 18.855 ( PROT ASN 229 N ) 18.855 ( PROT ASN 229 H ) 15.084 ( PROT ASN 229 CA ) 18.855 ( PROT ASN 229 CB ) 15.084 ( PROT ASN 229 CG ) 15.084 ( PROT ASN 229 OD1 ) 15.084 ( PROT ASN 229 ND2 ) 15.084 ( PROT ASN 229 HD21 ) 15.084 ( PROT ASN 229 HD22 ) 15.084 ( PROT ASN 229 C ) 18.855 ( PROT ASN 229 O ) 18.855 ( PROT GLU 230 N ) 18.855 ( PROT GLU 230 H ) 15.084 ( PROT GLU 230 CA ) 18.855 ( PROT GLU 230 CB ) 15.084 ( PROT GLU 230 CG ) 15.084 ( PROT GLU 230 CD ) 15.084 ( PROT GLU 230 OE1 ) 15.084 ( PROT GLU 230 OE2 ) 15.084 ( PROT GLU 230 C ) 18.855 ( PROT GLU 230 O ) 18.855 ( PROT THR 231 N ) 18.855 ( PROT THR 231 H ) 15.084 ( PROT THR 231 CA ) 18.855 ( PROT THR 231 CB ) 15.084 ( PROT THR 231 OG1 ) 15.084 ( PROT THR 231 HG1 ) 15.084 ( PROT THR 231 CG2 ) 15.084 ( PROT THR 231 C ) 18.855 ( PROT THR 231 O ) 18.855 ( PROT TRP 232 N ) 18.855 ( PROT TRP 232 H ) 15.084 ( PROT TRP 232 CA ) 18.855 ( PROT TRP 232 CB ) 15.084 ( PROT TRP 232 CG ) 15.084 ( PROT TRP 232 CD2 ) 15.084 ( PROT TRP 232 CE2 ) 15.084 ( PROT TRP 232 CE3 ) 15.084 ( PROT TRP 232 CD1 ) 15.084 ( PROT TRP 232 NE1 ) 15.084 ( PROT TRP 232 HE1 ) 15.084 ( PROT TRP 232 CZ2 ) 15.084 ( PROT TRP 232 CZ3 ) 15.084 ( PROT TRP 232 CH2 ) 15.084 ( PROT TRP 232 C ) 18.855 ( PROT TRP 232 O ) 18.855 ( PROT GLY 233 N ) 18.855 ( PROT GLY 233 H ) 15.084 ( PROT GLY 233 CA ) 18.855 ( PROT GLY 233 C ) 18.855 ( PROT GLY 233 O ) 18.855 ( PROT VAL 234 N ) 18.855 ( PROT VAL 234 H ) 15.084 ( PROT VAL 234 CA ) 18.855 ( PROT VAL 234 CB ) 15.084 ( PROT VAL 234 CG1 ) 15.084 ( PROT VAL 234 CG2 ) 15.084 ( PROT VAL 234 C ) 18.855 ( PROT VAL 234 O ) 18.855 ( PROT THR 235 N ) 18.855 ( PROT THR 235 H ) 15.084 ( PROT THR 235 CA ) 18.855 ( PROT THR 235 CB ) 15.084 ( PROT THR 235 OG1 ) 15.084 ( PROT THR 235 HG1 ) 15.084 ( PROT THR 235 CG2 ) 15.084 ( PROT THR 235 C ) 18.855 ( PROT THR 235 O ) 18.855 ( PROT LYS 236 N ) 18.855 ( PROT LYS 236 H ) 15.084 ( PROT LYS 236 CA ) 18.855 ( PROT LYS 236 CB ) 15.084 ( PROT LYS 236 CG ) 15.084 ( PROT LYS 236 CD ) 15.084 ( PROT LYS 236 CE ) 15.084 ( PROT LYS 236 NZ ) 15.084 ( PROT LYS 236 HZ1 ) 15.084 ( PROT LYS 236 HZ2 ) 15.084 ( PROT LYS 236 HZ3 ) 15.084 ( PROT LYS 236 C ) 18.855 ( PROT LYS 236 O ) 18.855 ( PROT ALA 237 N ) 18.855 ( PROT ALA 237 H ) 15.084 ( PROT ALA 237 CA ) 18.855 ( PROT ALA 237 CB ) 15.084 ( PROT ALA 237 C ) 18.855 ( PROT ALA 237 O ) 18.855 ( PROT ALA 238 N ) 18.855 ( PROT ALA 238 H ) 15.084 ( PROT ALA 238 CA ) 18.855 ( PROT ALA 238 CB ) 15.084 ( PROT ALA 238 C ) 18.855 ( PROT ALA 238 O ) 18.855 ( PROT GLU 239 N ) 18.855 ( PROT GLU 239 H ) 15.084 ( PROT GLU 239 CA ) 18.855 ( PROT GLU 239 CB ) 15.084 ( PROT GLU 239 CG ) 15.084 ( PROT GLU 239 CD ) 15.084 ( PROT GLU 239 OE1 ) 15.084 ( PROT GLU 239 OE2 ) 15.084 ( PROT GLU 239 C ) 18.855 ( PROT GLU 239 O ) 18.855 ( PROT LYS 240 N ) 18.855 ( PROT LYS 240 H ) 15.084 ( PROT LYS 240 CA ) 18.855 ( PROT LYS 240 CB ) 15.084 ( PROT LYS 240 CG ) 15.084 ( PROT LYS 240 CD ) 15.084 ( PROT LYS 240 CE ) 15.084 ( PROT LYS 240 NZ ) 15.084 ( PROT LYS 240 HZ1 ) 15.084 ( PROT LYS 240 HZ2 ) 15.084 ( PROT LYS 240 HZ3 ) 15.084 ( PROT LYS 240 C ) 18.855 ( PROT LYS 240 O ) 18.855 ( PROT GLN 241 N ) 18.855 ( PROT GLN 241 H ) 15.084 ( PROT GLN 241 CA ) 18.855 ( PROT GLN 241 CB ) 15.084 ( PROT GLN 241 CG ) 15.084 ( PROT GLN 241 CD ) 15.084 ( PROT GLN 241 OE1 ) 15.084 ( PROT GLN 241 NE2 ) 15.084 ( PROT GLN 241 HE21 ) 15.084 ( PROT GLN 241 HE22 ) 15.084 ( PROT GLN 241 C ) 18.855 ( PROT GLN 241 O ) 18.855 ( PROT MET 242 N ) 18.855 ( PROT MET 242 H ) 15.084 ( PROT MET 242 CA ) 18.855 ( PROT MET 242 CB ) 15.084 ( PROT MET 242 CG ) 15.084 ( PROT MET 242 SD ) 15.084 ( PROT MET 242 CE ) 15.084 ( PROT MET 242 C ) 18.855 ( PROT MET 242 O ) 18.855 ( PROT LYS 243 N ) 18.855 ( PROT LYS 243 H ) 15.084 ( PROT LYS 243 CA ) 18.855 ( PROT LYS 243 CB ) 15.084 ( PROT LYS 243 CG ) 15.084 ( PROT LYS 243 CD ) 15.084 ( PROT LYS 243 CE ) 15.084 ( PROT LYS 243 NZ ) 15.084 ( PROT LYS 243 HZ1 ) 15.084 ( PROT LYS 243 HZ2 ) 15.084 ( PROT LYS 243 HZ3 ) 15.084 ( PROT LYS 243 C ) 18.855 ( PROT LYS 243 O ) 18.855 ( PROT ASP 244 N ) 18.855 ( PROT ASP 244 H ) 15.084 ( PROT ASP 244 CA ) 18.855 ( PROT ASP 244 CB ) 15.084 ( PROT ASP 244 CG ) 15.084 ( PROT ASP 244 OD1 ) 15.084 ( PROT ASP 244 OD2 ) 15.084 ( PROT ASP 244 C ) 18.855 ( PROT ASP 244 O ) 18.855 ( PROT LYS 245 N ) 18.855 ( PROT LYS 245 H ) 15.084 ( PROT LYS 245 CA ) 18.855 ( PROT LYS 245 CB ) 15.084 ( PROT LYS 245 CG ) 15.084 ( PROT LYS 245 CD ) 15.084 ( PROT LYS 245 CE ) 15.084 ( PROT LYS 245 NZ ) 15.084 ( PROT LYS 245 HZ1 ) 15.084 ( PROT LYS 245 HZ2 ) 15.084 ( PROT LYS 245 HZ3 ) 15.084 ( PROT LYS 245 C ) 18.855 ( PROT LYS 245 O ) 18.855 ( PROT GLN 246 N ) 18.855 ( PROT GLN 246 H ) 15.084 ( PROT GLN 246 CA ) 18.855 ( PROT GLN 246 CB ) 15.084 ( PROT GLN 246 CG ) 15.084 ( PROT GLN 246 CD ) 15.084 ( PROT GLN 246 OE1 ) 15.084 ( PROT GLN 246 NE2 ) 15.084 ( PROT GLN 246 HE21 ) 15.084 ( PROT GLN 246 HE22 ) 15.084 ( PROT GLN 246 C ) 18.855 ( PROT GLN 246 O ) 18.855 ( PROT ASP 247 N ) 18.855 ( PROT ASP 247 H ) 15.084 ( PROT ASP 247 CA ) 18.855 ( PROT ASP 247 CB ) 15.084 ( PROT ASP 247 CG ) 15.084 ( PROT ASP 247 OD1 ) 15.084 ( PROT ASP 247 OD2 ) 15.084 ( PROT ASP 247 C ) 18.855 ( PROT ASP 247 O ) 18.855 ( PROT GLU 248 N ) 18.855 ( PROT GLU 248 H ) 15.084 ( PROT GLU 248 CA ) 18.855 ( PROT GLU 248 CB ) 15.084 ( PROT GLU 248 CG ) 15.084 ( PROT GLU 248 CD ) 15.084 ( PROT GLU 248 OE1 ) 15.084 ( PROT GLU 248 OE2 ) 15.084 ( PROT GLU 248 C ) 18.855 ( PROT GLU 248 O ) 18.855 ( PROT GLU 249 N ) 18.855 ( PROT GLU 249 H ) 15.084 ( PROT GLU 249 CA ) 18.855 ( PROT GLU 249 CB ) 15.084 ( PROT GLU 249 CG ) 15.084 ( PROT GLU 249 CD ) 15.084 ( PROT GLU 249 OE1 ) 15.084 ( PROT GLU 249 OE2 ) 15.084 ( PROT GLU 249 C ) 18.855 ( PROT GLU 249 OT1 ) 15.084 ( PROT GLU 249 OT2 ) 15.084 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36017 35.19871 108.53900 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00019 0.00031 0.00025 ROTATION MATRIX 1.000000 -0.000042 0.000003 0.000042 1.000000 -0.000030 -0.000003 0.000030 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 148.1324 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.246698 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.2467" Parameter: A <- "0.2467" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41951 35.27404 108.71622 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00154 0.00061 -0.00227 ROTATION MATRIX 1.000000 -0.000059 -0.000098 0.000059 1.000000 -0.000068 0.000098 0.000068 1.000000 AXIS OF ROTATION IS -0.512287 0.737607 -0.439884 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 20.7328 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.288555 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.2467" RDCMND substituted energy or value "?RMS" to " 0.2886" Parameter: A <- "0.2467 0.2886" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *3600 0.2467 0.2886 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 4040.08" Parameter: H <- "4040.08" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -229.31068 4040.08009 7.80527 ENER INTERN> 1719.03895 865.15123 0.00000 277.52184 53.35290 ENER EXTERN> -2108.55849 -1035.81711 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to " -229.31" Parameter: B <- "-229.31" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1035.82" Parameter: C <- "-1035.82" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2108.56" Parameter: C <- "-3144.38" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3144.38" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 1719.04" Parameter: D <- "1719.04" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 865.15" Parameter: D <- " 2584.19" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 277.52" Parameter: D <- " 2861.71" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 53.35" Parameter: D <- " 2915.06" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 2915.06" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 3600 ENER= -229.31 GRMS= 7.81 ELEC= -1035.82 VDW= -2108.56 RDTITL> *EXTERNAL= -3144.38 INTERNAL= 2915.06 USER= 0.00 HARM= 4040.08 RDTITL> *BOND= 1719.04 ANGL= 865.15 DIHE= 277.52 IMPR= 53.35 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "3600" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_3600.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_3600.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 3600 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 3600 ENER= -229.31 GRMS= 7.81 ELEC= -1035.82 VDW= -2108.56 RDTITL> *EXTERNAL= -3144.38 INTERNAL= 2915.06 USER= 0.00 HARM= 4040.08 RDTITL> *BOND= 1719.04 ANGL= 865.15 DIHE= 277.52 IMPR= 53.35 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "3600" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_3600.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_3600.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 3600 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 3600 ENER= -229.31 GRMS= 7.81 ELEC= -1035.82 VDW= -2108.56 RDTITL> *EXTERNAL= -3144.38 INTERNAL= 2915.06 USER= 0.00 HARM= 4040.08 RDTITL> *BOND= 1719.04 ANGL= 865.15 DIHE= 277.52 IMPR= 53.35 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 3600 0.2467 0.2886 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "3600" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505893 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505893 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 2397.26106 -2626.57174 2.73227 0.02000 MINI INTERN> 1719.03895 865.15123 0.00000 277.52184 53.35290 MINI EXTERN> -2108.55849 -1035.81711 0.00000 0.00000 0.00000 MINI CONSTR> 2626.57174 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 2341.53618 55.72488 8.02461 0.00360 MINI INTERN> 1379.90587 820.92368 0.00000 284.41943 82.97012 MINI EXTERN> -2110.85471 -1055.19587 0.00000 0.00000 0.00000 MINI CONSTR> 2939.36765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505865 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 2274.53354 67.00264 1.10884 0.00065 MINI INTERN> 1304.76363 804.62704 0.00000 276.48134 57.02514 MINI EXTERN> -2113.64447 -1057.63810 0.00000 0.00000 0.00000 MINI CONSTR> 3002.91896 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 2266.93823 7.59531 1.69356 0.00067 MINI INTERN> 1270.95992 792.36558 0.00000 276.66662 56.94378 MINI EXTERN> -2116.07025 -1060.08501 0.00000 0.00000 0.00000 MINI CONSTR> 3046.15758 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505865 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 2259.79992 7.13831 0.56682 0.00029 MINI INTERN> 1240.47696 789.58540 0.00000 275.74489 55.79412 MINI EXTERN> -2117.43664 -1061.92209 0.00000 0.00000 0.00000 MINI CONSTR> 3077.55727 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 2256.26443 3.53549 0.47489 0.00030 MINI INTERN> 1223.93829 783.42678 0.00000 275.59806 55.76734 MINI EXTERN> -2118.95953 -1063.38578 0.00000 0.00000 0.00000 MINI CONSTR> 3099.87927 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505849 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 2253.57853 2.68589 1.01916 0.00031 MINI INTERN> 1205.09537 778.96134 0.00000 275.37097 55.99879 MINI EXTERN> -2120.51788 -1064.99864 0.00000 0.00000 0.00000 MINI CONSTR> 3123.66858 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 2251.74595 1.83258 1.11344 0.00032 MINI INTERN> 1192.60942 775.19969 0.00000 275.26037 55.99307 MINI EXTERN> -2121.64874 -1066.16400 0.00000 0.00000 0.00000 MINI CONSTR> 3140.49615 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505858 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 2250.37247 1.37348 1.08983 0.00034 MINI INTERN> 1183.23355 772.31205 0.00000 275.16798 55.83068 MINI EXTERN> -2122.48222 -1067.06558 0.00000 0.00000 0.00000 MINI CONSTR> 3153.37602 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 2248.60018 1.77229 0.32293 0.00014 MINI INTERN> 1175.84291 768.06158 0.00000 275.20076 55.14233 MINI EXTERN> -2123.31514 -1067.89463 0.00000 0.00000 0.00000 MINI CONSTR> 3165.56238 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505856 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 2247.78081 0.81937 0.24891 0.00015 MINI INTERN> 1169.22386 766.07750 0.00000 275.10602 55.04204 MINI EXTERN> -2123.95761 -1068.59957 0.00000 0.00000 0.00000 MINI CONSTR> 3174.88857 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 2247.09314 0.68767 0.51573 0.00016 MINI INTERN> 1162.29275 763.24839 0.00000 275.14382 54.91423 MINI EXTERN> -2124.71229 -1069.41279 0.00000 0.00000 0.00000 MINI CONSTR> 3185.61902 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505847 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 2246.54474 0.54840 0.53800 0.00016 MINI INTERN> 1156.79060 761.36839 0.00000 275.09075 54.84312 MINI EXTERN> -2125.31791 -1070.07734 0.00000 0.00000 0.00000 MINI CONSTR> 3193.84712 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 2246.14510 0.39964 0.60988 0.00017 MINI INTERN> 1152.06928 759.62833 0.00000 275.06388 54.78929 MINI EXTERN> -2125.86435 -1070.68491 0.00000 0.00000 0.00000 MINI CONSTR> 3201.14358 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505845 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 2245.81583 0.32927 0.57165 0.00017 MINI INTERN> 1148.51930 758.50331 0.00000 275.00405 54.71256 MINI EXTERN> -2126.25961 -1071.14573 0.00000 0.00000 0.00000 MINI CONSTR> 3206.48194 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 2245.35334 0.46249 0.17411 0.00007 MINI INTERN> 1144.33016 758.17649 0.00000 274.75137 54.66198 MINI EXTERN> -2126.67407 -1071.65303 0.00000 0.00000 0.00000 MINI CONSTR> 3211.76044 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505838 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 2245.14941 0.20393 0.12336 0.00008 MINI INTERN> 1141.84100 757.14465 0.00000 274.73086 54.61594 MINI EXTERN> -2127.00052 -1072.02789 0.00000 0.00000 0.00000 MINI CONSTR> 3215.84537 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 2244.96414 0.18527 0.26781 0.00008 MINI INTERN> 1138.49312 756.29720 0.00000 274.64187 54.61185 MINI EXTERN> -2127.39991 -1072.51419 0.00000 0.00000 0.00000 MINI CONSTR> 3220.83421 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505825 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 2244.81712 0.14702 0.27835 0.00008 MINI INTERN> 1136.12993 755.47734 0.00000 274.60155 54.57398 MINI EXTERN> -2127.70658 -1072.88974 0.00000 0.00000 0.00000 MINI CONSTR> 3224.63065 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 2244.70671 0.11041 0.31556 0.00009 MINI INTERN> 1134.02015 754.77510 0.00000 274.55993 54.55131 MINI EXTERN> -2127.98617 -1073.23910 0.00000 0.00000 0.00000 MINI CONSTR> 3228.02549 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505822 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 2244.61484 0.09188 0.29538 0.00009 MINI INTERN> 1132.51605 754.20285 0.00000 274.53620 54.50948 MINI EXTERN> -2128.19106 -1073.50196 0.00000 0.00000 0.00000 MINI CONSTR> 3230.54328 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 2244.53705 0.07779 0.30814 0.00009 MINI INTERN> 1130.93221 753.63964 0.00000 274.50482 54.48321 MINI EXTERN> -2128.41270 -1073.78890 0.00000 0.00000 0.00000 MINI CONSTR> 3233.17877 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505816 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 2244.42044 0.11662 0.11010 0.00004 MINI INTERN> 1129.92204 752.65127 0.00000 274.56128 54.34193 MINI EXTERN> -2128.60322 -1074.03090 0.00000 0.00000 0.00000 MINI CONSTR> 3235.57802 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 2244.36565 0.05478 0.08191 0.00004 MINI INTERN> 1128.78525 752.27018 0.00000 274.53046 54.32212 MINI EXTERN> -2128.76818 -1074.25283 0.00000 0.00000 0.00000 MINI CONSTR> 3237.47866 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505817 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 2244.31881 0.04684 0.09140 0.00004 MINI INTERN> 1127.70391 751.83089 0.00000 274.51176 54.29401 MINI EXTERN> -2128.93425 -1074.47951 0.00000 0.00000 0.00000 MINI CONSTR> 3239.39201 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 2244.29029 0.02853 0.14137 0.00004 MINI INTERN> 1126.89681 751.42055 0.00000 274.50877 54.26958 MINI EXTERN> -2129.06988 -1074.66506 0.00000 0.00000 0.00000 MINI CONSTR> 3240.92951 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505820 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 2244.25958 0.03071 0.14777 0.00005 MINI INTERN> 1126.08848 751.09118 0.00000 274.49238 54.24919 MINI EXTERN> -2129.19993 -1074.84902 0.00000 0.00000 0.00000 MINI CONSTR> 3242.38730 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 2244.22285 0.03672 0.04526 0.00002 MINI INTERN> 1125.27345 751.03573 0.00000 274.43297 54.25965 MINI EXTERN> -2129.30952 -1075.01131 0.00000 0.00000 0.00000 MINI CONSTR> 3243.54189 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505817 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 2244.20298 0.01988 0.03776 0.00002 MINI INTERN> 1124.73172 750.80092 0.00000 274.42201 54.24294 MINI EXTERN> -2129.40115 -1075.14568 0.00000 0.00000 0.00000 MINI CONSTR> 3244.55221 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 2244.18373 0.01925 0.03457 0.00002 MINI INTERN> 1124.16575 750.57102 0.00000 274.40744 54.22838 MINI EXTERN> -2129.49782 -1075.28960 0.00000 0.00000 0.00000 MINI CONSTR> 3245.59857 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505818 ATOM PAIRS WERE FOUND FOR ATOM LIST 37003 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 2244.16731 0.01642 0.07112 0.00002 MINI INTERN> 1123.52814 750.40026 0.00000 274.37852 54.22486 MINI EXTERN> -2129.60078 -1075.44761 0.00000 0.00000 0.00000 MINI CONSTR> 3246.68392 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 2244.15312 0.01419 0.04414 0.00002 MINI INTERN> 1123.14884 750.19659 0.00000 274.37391 54.20576 MINI EXTERN> -2129.67256 -1075.55856 0.00000 0.00000 0.00000 MINI CONSTR> 3247.45914 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505820 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 2244.14460 0.00852 0.07570 0.00002 MINI INTERN> 1122.74413 750.08708 0.00000 274.35431 54.20532 MINI EXTERN> -2129.74122 -1075.66719 0.00000 0.00000 0.00000 MINI CONSTR> 3248.16217 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 2244.13558 0.00902 0.07966 0.00002 MINI INTERN> 1122.40333 749.95096 0.00000 274.34276 54.19719 MINI EXTERN> -2129.80429 -1075.76822 0.00000 0.00000 0.00000 MINI CONSTR> 3248.81385 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505819 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 2244.12459 0.01099 0.02407 0.00001 MINI INTERN> 1122.20516 749.72146 0.00000 274.35455 54.16980 MINI EXTERN> -2129.85734 -1075.85168 0.00000 0.00000 0.00000 MINI CONSTR> 3249.38265 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 2244.12209 0.00250 0.08637 0.00003 MINI INTERN> 1121.85899 749.72952 0.00000 274.32328 54.18398 MINI EXTERN> -2129.90839 -1075.93894 0.00000 0.00000 0.00000 MINI CONSTR> 3249.87366 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505814 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 2244.11198 0.01012 0.02892 0.00001 MINI INTERN> 1121.71075 749.48851 0.00000 274.34027 54.15230 MINI EXTERN> -2129.95656 -1076.01698 0.00000 0.00000 0.00000 MINI CONSTR> 3250.39369 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 2244.10714 0.00484 0.02304 0.00001 MINI INTERN> 1121.51081 749.41133 0.00000 274.33148 54.14786 MINI EXTERN> -2129.99621 -1076.08475 0.00000 0.00000 0.00000 MINI CONSTR> 3250.78661 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505812 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 2244.10267 0.00447 0.02249 0.00001 MINI INTERN> 1121.31905 749.32469 0.00000 274.32439 54.14185 MINI EXTERN> -2130.03621 -1076.15409 0.00000 0.00000 0.00000 MINI CONSTR> 3251.18299 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 2244.09958 0.00309 0.04251 0.00001 MINI INTERN> 1121.16733 749.21553 0.00000 274.32376 54.13228 MINI EXTERN> -2130.07319 -1076.21844 0.00000 0.00000 0.00000 MINI CONSTR> 3251.55232 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505815 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 2244.09667 0.00291 0.04739 0.00001 MINI INTERN> 1121.02595 749.14087 0.00000 274.31922 54.12685 MINI EXTERN> -2130.10522 -1076.27548 0.00000 0.00000 0.00000 MINI CONSTR> 3251.86448 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 2244.09419 0.00248 0.04492 0.00001 MINI INTERN> 1120.91224 749.09223 0.00000 274.31392 54.12364 MINI EXTERN> -2130.12984 -1076.32040 0.00000 0.00000 0.00000 MINI CONSTR> 3252.10241 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505814 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 2244.09078 0.00341 0.01306 0.00001 MINI INTERN> 1120.75597 749.10207 0.00000 274.29658 54.12943 MINI EXTERN> -2130.15512 -1076.36834 0.00000 0.00000 0.00000 MINI CONSTR> 3252.33018 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 2244.09004 0.00074 0.04796 0.00001 MINI INTERN> 1120.70171 748.98682 0.00000 274.30541 54.11612 MINI EXTERN> -2130.17847 -1076.41053 0.00000 0.00000 0.00000 MINI CONSTR> 3252.56897 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505814 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 2244.08692 0.00311 0.01622 0.00001 MINI INTERN> 1120.55049 749.01625 0.00000 274.28575 54.12422 MINI EXTERN> -2130.20110 -1076.45532 0.00000 0.00000 0.00000 MINI CONSTR> 3252.76663 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 2244.08541 0.00151 0.01283 0.00001 MINI INTERN> 1120.47771 748.97382 0.00000 274.28306 54.12084 MINI EXTERN> -2130.21934 -1076.49033 0.00000 0.00000 0.00000 MINI CONSTR> 3252.93965 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 229 2244.08439 0.00102 0.00945 0.00001 STPD INTERN> 1120.43539 748.93376 0.00000 274.28322 54.11690 STPD EXTERN> -2130.23208 -1076.51477 0.00000 0.00000 0.00000 STPD CONSTR> 3253.06196 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505814 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505814 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 2244.08439 0.00102 0.00945 0.00000 MINI INTERN> 1120.43539 748.93376 0.00000 274.28322 54.11690 MINI EXTERN> -2130.23208 -1076.51477 0.00000 0.00000 0.00000 MINI CONSTR> 3253.06196 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 2 2244.07444 0.00995 0.00375 0.02000 CONJ INTERN> 1119.36543 748.41487 0.00000 274.22890 54.07948 CONJ EXTERN> -2130.49159 -1077.02471 0.00000 0.00000 0.00000 CONJ CONSTR> 3255.50206 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "4200" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 9.8045 ( PROT GLY 1 HT2 ) 9.8045 ( PROT GLY 1 N ) 12.256 ( PROT GLY 1 HT3 ) 9.8045 ( PROT GLY 1 CA ) 12.256 ( PROT GLY 1 C ) 12.256 ( PROT GLY 1 O ) 12.256 ( PROT SER 2 N ) 12.256 ( PROT SER 2 H ) 9.8045 ( PROT SER 2 CA ) 12.256 ( PROT SER 2 CB ) 9.8045 ( PROT SER 2 OG ) 9.8045 ( PROT SER 2 HG ) 9.8045 ( PROT SER 2 C ) 12.256 ( PROT SER 2 O ) 12.256 ( PROT GLU 3 N ) 12.256 ( PROT GLU 3 H ) 9.8045 ( PROT GLU 3 CA ) 12.256 ( PROT GLU 3 CB ) 9.8045 ( PROT GLU 3 CG ) 9.8045 ( PROT GLU 3 CD ) 9.8045 ( PROT GLU 3 OE1 ) 9.8045 ( PROT GLU 3 OE2 ) 9.8045 ( PROT GLU 3 C ) 12.256 ( PROT GLU 3 O ) 12.256 ( PROT PRO 4 N ) 12.256 ( PROT PRO 4 CD ) 9.8045 ( PROT PRO 4 CA ) 12.256 ( PROT PRO 4 CB ) 9.8045 ( PROT PRO 4 CG ) 9.8045 ( PROT PRO 4 C ) 12.256 ( PROT PRO 4 O ) 12.256 ( PROT ALA 5 N ) 12.256 ( PROT ALA 5 H ) 9.8045 ( PROT ALA 5 CA ) 12.256 ( PROT ALA 5 CB ) 9.8045 ( PROT ALA 5 C ) 12.256 ( PROT ALA 5 O ) 12.256 ( PROT VAL 6 N ) 12.256 ( PROT VAL 6 H ) 9.8045 ( PROT VAL 6 CA ) 12.256 ( PROT VAL 6 CB ) 9.8045 ( PROT VAL 6 CG1 ) 9.8045 ( PROT VAL 6 CG2 ) 9.8045 ( PROT VAL 6 C ) 12.256 ( PROT VAL 6 O ) 12.256 ( PROT TYR 7 N ) 12.256 ( PROT TYR 7 H ) 9.8045 ( PROT TYR 7 CA ) 12.256 ( PROT TYR 7 CB ) 9.8045 ( PROT TYR 7 CG ) 9.8045 ( PROT TYR 7 CD1 ) 9.8045 ( PROT TYR 7 CE1 ) 9.8045 ( PROT TYR 7 CD2 ) 9.8045 ( PROT TYR 7 CE2 ) 9.8045 ( PROT TYR 7 CZ ) 9.8045 ( PROT TYR 7 OH ) 9.8045 ( PROT TYR 7 HH ) 9.8045 ( PROT TYR 7 C ) 12.256 ( PROT TYR 7 O ) 12.256 ( PROT PHE 8 N ) 12.256 ( PROT PHE 8 H ) 9.8045 ( PROT PHE 8 CA ) 12.256 ( PROT PHE 8 CB ) 9.8045 ( PROT PHE 8 CG ) 9.8045 ( PROT PHE 8 CD1 ) 9.8045 ( PROT PHE 8 CD2 ) 9.8045 ( PROT PHE 8 CE1 ) 9.8045 ( PROT PHE 8 CE2 ) 9.8045 ( PROT PHE 8 CZ ) 9.8045 ( PROT PHE 8 C ) 12.256 ( PROT PHE 8 O ) 12.256 ( PROT LYS 9 N ) 12.256 ( PROT LYS 9 H ) 9.8045 ( PROT LYS 9 CA ) 12.256 ( PROT LYS 9 CB ) 9.8045 ( PROT LYS 9 CG ) 9.8045 ( PROT LYS 9 CD ) 9.8045 ( PROT LYS 9 CE ) 9.8045 ( PROT LYS 9 NZ ) 9.8045 ( PROT LYS 9 HZ1 ) 9.8045 ( PROT LYS 9 HZ2 ) 9.8045 ( PROT LYS 9 HZ3 ) 9.8045 ( PROT LYS 9 C ) 12.256 ( PROT LYS 9 O ) 12.256 ( PROT GLU 10 N ) 12.256 ( PROT GLU 10 H ) 9.8045 ( PROT GLU 10 CA ) 12.256 ( PROT GLU 10 CB ) 9.8045 ( PROT GLU 10 CG ) 9.8045 ( PROT GLU 10 CD ) 9.8045 ( PROT GLU 10 OE1 ) 9.8045 ( PROT GLU 10 OE2 ) 9.8045 ( PROT GLU 10 C ) 12.256 ( PROT GLU 10 O ) 12.256 ( PROT GLN 11 N ) 12.256 ( PROT GLN 11 H ) 9.8045 ( PROT GLN 11 CA ) 12.256 ( PROT GLN 11 CB ) 9.8045 ( PROT GLN 11 CG ) 9.8045 ( PROT GLN 11 CD ) 9.8045 ( PROT GLN 11 OE1 ) 9.8045 ( PROT GLN 11 NE2 ) 9.8045 ( PROT GLN 11 HE21 ) 9.8045 ( PROT GLN 11 HE22 ) 9.8045 ( PROT GLN 11 C ) 12.256 ( PROT GLN 11 O ) 12.256 ( PROT PHE 12 N ) 12.256 ( PROT PHE 12 H ) 9.8045 ( PROT PHE 12 CA ) 12.256 ( PROT PHE 12 CB ) 9.8045 ( PROT PHE 12 CG ) 9.8045 ( PROT PHE 12 CD1 ) 9.8045 ( PROT PHE 12 CD2 ) 9.8045 ( PROT PHE 12 CE1 ) 9.8045 ( PROT PHE 12 CE2 ) 9.8045 ( PROT PHE 12 CZ ) 9.8045 ( PROT PHE 12 C ) 12.256 ( PROT PHE 12 O ) 12.256 ( PROT LEU 13 N ) 12.256 ( PROT LEU 13 H ) 9.8045 ( PROT LEU 13 CA ) 12.256 ( PROT LEU 13 CB ) 9.8045 ( PROT LEU 13 CG ) 9.8045 ( PROT LEU 13 CD1 ) 9.8045 ( PROT LEU 13 CD2 ) 9.8045 ( PROT LEU 13 C ) 12.256 ( PROT LEU 13 O ) 12.256 ( PROT ASP 14 N ) 12.256 ( PROT ASP 14 H ) 9.8045 ( PROT ASP 14 CA ) 12.256 ( PROT ASP 14 CB ) 9.8045 ( PROT ASP 14 CG ) 9.8045 ( PROT ASP 14 OD1 ) 9.8045 ( PROT ASP 14 OD2 ) 9.8045 ( PROT ASP 14 C ) 12.256 ( PROT ASP 14 O ) 12.256 ( PROT GLY 15 N ) 12.256 ( PROT GLY 15 H ) 9.8045 ( PROT GLY 15 CA ) 12.256 ( PROT GLY 15 C ) 12.256 ( PROT GLY 15 O ) 12.256 ( PROT ASP 16 N ) 12.256 ( PROT ASP 16 H ) 9.8045 ( PROT ASP 16 CA ) 12.256 ( PROT ASP 16 CB ) 9.8045 ( PROT ASP 16 CG ) 9.8045 ( PROT ASP 16 OD1 ) 9.8045 ( PROT ASP 16 OD2 ) 9.8045 ( PROT ASP 16 C ) 12.256 ( PROT ASP 16 O ) 12.256 ( PROT GLY 17 N ) 12.256 ( PROT GLY 17 H ) 9.8045 ( PROT GLY 17 CA ) 12.256 ( PROT GLY 17 C ) 12.256 ( PROT GLY 17 O ) 12.256 ( PROT TRP 18 N ) 12.256 ( PROT TRP 18 H ) 9.8045 ( PROT TRP 18 CA ) 12.256 ( PROT TRP 18 CB ) 9.8045 ( PROT TRP 18 CG ) 9.8045 ( PROT TRP 18 CD2 ) 9.8045 ( PROT TRP 18 CE2 ) 9.8045 ( PROT TRP 18 CE3 ) 9.8045 ( PROT TRP 18 CD1 ) 9.8045 ( PROT TRP 18 NE1 ) 9.8045 ( PROT TRP 18 HE1 ) 9.8045 ( PROT TRP 18 CZ2 ) 9.8045 ( PROT TRP 18 CZ3 ) 9.8045 ( PROT TRP 18 CH2 ) 9.8045 ( PROT TRP 18 C ) 12.256 ( PROT TRP 18 O ) 12.256 ( PROT THR 19 N ) 12.256 ( PROT THR 19 H ) 9.8045 ( PROT THR 19 CA ) 12.256 ( PROT THR 19 CB ) 9.8045 ( PROT THR 19 OG1 ) 9.8045 ( PROT THR 19 HG1 ) 9.8045 ( PROT THR 19 CG2 ) 9.8045 ( PROT THR 19 C ) 12.256 ( PROT THR 19 O ) 12.256 ( PROT SER 20 N ) 12.256 ( PROT SER 20 H ) 9.8045 ( PROT SER 20 CA ) 12.256 ( PROT SER 20 CB ) 9.8045 ( PROT SER 20 OG ) 9.8045 ( PROT SER 20 HG ) 9.8045 ( PROT SER 20 C ) 12.256 ( PROT SER 20 O ) 12.256 ( PROT ARG 21 N ) 12.256 ( PROT ARG 21 H ) 9.8045 ( PROT ARG 21 CA ) 12.256 ( PROT ARG 21 CB ) 9.8045 ( PROT ARG 21 CG ) 9.8045 ( PROT ARG 21 CD ) 9.8045 ( PROT ARG 21 NE ) 9.8045 ( PROT ARG 21 HE ) 9.8045 ( PROT ARG 21 CZ ) 9.8045 ( PROT ARG 21 NH1 ) 9.8045 ( PROT ARG 21 HH11 ) 9.8045 ( PROT ARG 21 HH12 ) 9.8045 ( PROT ARG 21 NH2 ) 9.8045 ( PROT ARG 21 HH21 ) 9.8045 ( PROT ARG 21 HH22 ) 9.8045 ( PROT ARG 21 C ) 12.256 ( PROT ARG 21 O ) 12.256 ( PROT TRP 22 N ) 12.256 ( PROT TRP 22 H ) 9.8045 ( PROT TRP 22 CA ) 12.256 ( PROT TRP 22 CB ) 9.8045 ( PROT TRP 22 CG ) 9.8045 ( PROT TRP 22 CD2 ) 9.8045 ( PROT TRP 22 CE2 ) 9.8045 ( PROT TRP 22 CE3 ) 9.8045 ( PROT TRP 22 CD1 ) 9.8045 ( PROT TRP 22 NE1 ) 9.8045 ( PROT TRP 22 HE1 ) 9.8045 ( PROT TRP 22 CZ2 ) 9.8045 ( PROT TRP 22 CZ3 ) 9.8045 ( PROT TRP 22 CH2 ) 9.8045 ( PROT TRP 22 C ) 12.256 ( PROT TRP 22 O ) 12.256 ( PROT ILE 23 N ) 12.256 ( PROT ILE 23 H ) 9.8045 ( PROT ILE 23 CA ) 12.256 ( PROT ILE 23 CB ) 9.8045 ( PROT ILE 23 CG2 ) 9.8045 ( PROT ILE 23 CG1 ) 9.8045 ( PROT ILE 23 CD ) 9.8045 ( PROT ILE 23 C ) 12.256 ( PROT ILE 23 O ) 12.256 ( PROT GLU 24 N ) 12.256 ( PROT GLU 24 H ) 9.8045 ( PROT GLU 24 CA ) 12.256 ( PROT GLU 24 CB ) 9.8045 ( PROT GLU 24 CG ) 9.8045 ( PROT GLU 24 CD ) 9.8045 ( PROT GLU 24 OE1 ) 9.8045 ( PROT GLU 24 OE2 ) 9.8045 ( PROT GLU 24 C ) 12.256 ( PROT GLU 24 O ) 12.256 ( PROT SER 25 N ) 12.256 ( PROT SER 25 H ) 9.8045 ( PROT SER 25 CA ) 12.256 ( PROT SER 25 CB ) 9.8045 ( PROT SER 25 OG ) 9.8045 ( PROT SER 25 HG ) 9.8045 ( PROT SER 25 C ) 12.256 ( PROT SER 25 O ) 12.256 ( PROT LYS 26 N ) 12.256 ( PROT LYS 26 H ) 9.8045 ( PROT LYS 26 CA ) 12.256 ( PROT LYS 26 CB ) 9.8045 ( PROT LYS 26 CG ) 9.8045 ( PROT LYS 26 CD ) 9.8045 ( PROT LYS 26 CE ) 9.8045 ( PROT LYS 26 NZ ) 9.8045 ( PROT LYS 26 HZ1 ) 9.8045 ( PROT LYS 26 HZ2 ) 9.8045 ( PROT LYS 26 HZ3 ) 9.8045 ( PROT LYS 26 C ) 12.256 ( PROT LYS 26 O ) 12.256 ( PROT HIS 27 N ) 12.256 ( PROT HIS 27 H ) 9.8045 ( PROT HIS 27 CA ) 12.256 ( PROT HIS 27 CB ) 9.8045 ( PROT HIS 27 CG ) 9.8045 ( PROT HIS 27 ND1 ) 9.8045 ( PROT HIS 27 HD1 ) 9.8045 ( PROT HIS 27 CD2 ) 9.8045 ( PROT HIS 27 NE2 ) 9.8045 ( PROT HIS 27 CE1 ) 9.8045 ( PROT HIS 27 C ) 12.256 ( PROT HIS 27 O ) 12.256 ( PROT LYS 28 N ) 12.256 ( PROT LYS 28 H ) 9.8045 ( PROT LYS 28 CA ) 12.256 ( PROT LYS 28 CB ) 9.8045 ( PROT LYS 28 CG ) 9.8045 ( PROT LYS 28 CD ) 9.8045 ( PROT LYS 28 CE ) 9.8045 ( PROT LYS 28 NZ ) 9.8045 ( PROT LYS 28 HZ1 ) 9.8045 ( PROT LYS 28 HZ2 ) 9.8045 ( PROT LYS 28 HZ3 ) 9.8045 ( PROT LYS 28 C ) 12.256 ( PROT LYS 28 O ) 12.256 ( PROT SER 29 N ) 12.256 ( PROT SER 29 H ) 9.8045 ( PROT SER 29 CA ) 12.256 ( PROT SER 29 CB ) 9.8045 ( PROT SER 29 OG ) 9.8045 ( PROT SER 29 HG ) 9.8045 ( PROT SER 29 C ) 12.256 ( PROT SER 29 O ) 12.256 ( PROT ASP 30 N ) 12.256 ( PROT ASP 30 H ) 9.8045 ( PROT ASP 30 CA ) 12.256 ( PROT ASP 30 CB ) 9.8045 ( PROT ASP 30 CG ) 9.8045 ( PROT ASP 30 OD1 ) 9.8045 ( PROT ASP 30 OD2 ) 9.8045 ( PROT ASP 30 C ) 12.256 ( PROT ASP 30 O ) 12.256 ( PROT PHE 31 N ) 12.256 ( PROT PHE 31 H ) 9.8045 ( PROT PHE 31 CA ) 12.256 ( PROT PHE 31 CB ) 9.8045 ( PROT PHE 31 CG ) 9.8045 ( PROT PHE 31 CD1 ) 9.8045 ( PROT PHE 31 CD2 ) 9.8045 ( PROT PHE 31 CE1 ) 9.8045 ( PROT PHE 31 CE2 ) 9.8045 ( PROT PHE 31 CZ ) 9.8045 ( PROT PHE 31 C ) 12.256 ( PROT PHE 31 O ) 12.256 ( PROT GLY 32 N ) 12.256 ( PROT GLY 32 H ) 9.8045 ( PROT GLY 32 CA ) 12.256 ( PROT GLY 32 C ) 12.256 ( PROT GLY 32 O ) 12.256 ( PROT LYS 33 N ) 12.256 ( PROT LYS 33 H ) 9.8045 ( PROT LYS 33 CA ) 12.256 ( PROT LYS 33 CB ) 9.8045 ( PROT LYS 33 CG ) 9.8045 ( PROT LYS 33 CD ) 9.8045 ( PROT LYS 33 CE ) 9.8045 ( PROT LYS 33 NZ ) 9.8045 ( PROT LYS 33 HZ1 ) 9.8045 ( PROT LYS 33 HZ2 ) 9.8045 ( PROT LYS 33 HZ3 ) 9.8045 ( PROT LYS 33 C ) 12.256 ( PROT LYS 33 O ) 12.256 ( PROT PHE 34 N ) 12.256 ( PROT PHE 34 H ) 9.8045 ( PROT PHE 34 CA ) 12.256 ( PROT PHE 34 CB ) 9.8045 ( PROT PHE 34 CG ) 9.8045 ( PROT PHE 34 CD1 ) 9.8045 ( PROT PHE 34 CD2 ) 9.8045 ( PROT PHE 34 CE1 ) 9.8045 ( PROT PHE 34 CE2 ) 9.8045 ( PROT PHE 34 CZ ) 9.8045 ( PROT PHE 34 C ) 12.256 ( PROT PHE 34 O ) 12.256 ( PROT VAL 35 N ) 12.256 ( PROT VAL 35 H ) 9.8045 ( PROT VAL 35 CA ) 12.256 ( PROT VAL 35 CB ) 9.8045 ( PROT VAL 35 CG1 ) 9.8045 ( PROT VAL 35 CG2 ) 9.8045 ( PROT VAL 35 C ) 12.256 ( PROT VAL 35 O ) 12.256 ( PROT LEU 36 N ) 12.256 ( PROT LEU 36 H ) 9.8045 ( PROT LEU 36 CA ) 12.256 ( PROT LEU 36 CB ) 9.8045 ( PROT LEU 36 CG ) 9.8045 ( PROT LEU 36 CD1 ) 9.8045 ( PROT LEU 36 CD2 ) 9.8045 ( PROT LEU 36 C ) 12.256 ( PROT LEU 36 O ) 12.256 ( PROT SER 37 N ) 12.256 ( PROT SER 37 H ) 9.8045 ( PROT SER 37 CA ) 12.256 ( PROT SER 37 CB ) 9.8045 ( PROT SER 37 OG ) 9.8045 ( PROT SER 37 HG ) 9.8045 ( PROT SER 37 C ) 12.256 ( PROT SER 37 O ) 12.256 ( PROT SER 38 N ) 12.256 ( PROT SER 38 H ) 9.8045 ( PROT SER 38 CA ) 12.256 ( PROT SER 38 CB ) 9.8045 ( PROT SER 38 OG ) 9.8045 ( PROT SER 38 HG ) 9.8045 ( PROT SER 38 C ) 12.256 ( PROT SER 38 O ) 12.256 ( PROT GLY 39 N ) 12.256 ( PROT GLY 39 H ) 9.8045 ( PROT GLY 39 CA ) 12.256 ( PROT GLY 39 C ) 12.256 ( PROT GLY 39 O ) 12.256 ( PROT LYS 40 N ) 12.256 ( PROT LYS 40 H ) 9.8045 ( PROT LYS 40 CA ) 12.256 ( PROT LYS 40 CB ) 9.8045 ( PROT LYS 40 CG ) 9.8045 ( PROT LYS 40 CD ) 9.8045 ( PROT LYS 40 CE ) 9.8045 ( PROT LYS 40 NZ ) 9.8045 ( PROT LYS 40 HZ1 ) 9.8045 ( PROT LYS 40 HZ2 ) 9.8045 ( PROT LYS 40 HZ3 ) 9.8045 ( PROT LYS 40 C ) 12.256 ( PROT LYS 40 O ) 12.256 ( PROT PHE 41 N ) 12.256 ( PROT PHE 41 H ) 9.8045 ( PROT PHE 41 CA ) 12.256 ( PROT PHE 41 CB ) 9.8045 ( PROT PHE 41 CG ) 9.8045 ( PROT PHE 41 CD1 ) 9.8045 ( PROT PHE 41 CD2 ) 9.8045 ( PROT PHE 41 CE1 ) 9.8045 ( PROT PHE 41 CE2 ) 9.8045 ( PROT PHE 41 CZ ) 9.8045 ( PROT PHE 41 C ) 12.256 ( PROT PHE 41 O ) 12.256 ( PROT TYR 42 N ) 12.256 ( PROT TYR 42 H ) 9.8045 ( PROT TYR 42 CA ) 12.256 ( PROT TYR 42 CB ) 9.8045 ( PROT TYR 42 CG ) 9.8045 ( PROT TYR 42 CD1 ) 9.8045 ( PROT TYR 42 CE1 ) 9.8045 ( PROT TYR 42 CD2 ) 9.8045 ( PROT TYR 42 CE2 ) 9.8045 ( PROT TYR 42 CZ ) 9.8045 ( PROT TYR 42 OH ) 9.8045 ( PROT TYR 42 HH ) 9.8045 ( PROT TYR 42 C ) 12.256 ( PROT TYR 42 O ) 12.256 ( PROT GLY 43 N ) 12.256 ( PROT GLY 43 H ) 9.8045 ( PROT GLY 43 CA ) 12.256 ( PROT GLY 43 C ) 12.256 ( PROT GLY 43 O ) 12.256 ( PROT ASP 44 N ) 12.256 ( PROT ASP 44 H ) 9.8045 ( PROT ASP 44 CA ) 12.256 ( PROT ASP 44 CB ) 9.8045 ( PROT ASP 44 CG ) 9.8045 ( PROT ASP 44 OD1 ) 9.8045 ( PROT ASP 44 OD2 ) 9.8045 ( PROT ASP 44 C ) 12.256 ( PROT ASP 44 O ) 12.256 ( PROT GLU 45 N ) 12.256 ( PROT GLU 45 H ) 9.8045 ( PROT GLU 45 CA ) 12.256 ( PROT GLU 45 CB ) 9.8045 ( PROT GLU 45 CG ) 9.8045 ( PROT GLU 45 CD ) 9.8045 ( PROT GLU 45 OE1 ) 9.8045 ( PROT GLU 45 OE2 ) 9.8045 ( PROT GLU 45 C ) 12.256 ( PROT GLU 45 O ) 12.256 ( PROT GLU 46 N ) 12.256 ( PROT GLU 46 H ) 9.8045 ( PROT GLU 46 CA ) 12.256 ( PROT GLU 46 CB ) 9.8045 ( PROT GLU 46 CG ) 9.8045 ( PROT GLU 46 CD ) 9.8045 ( PROT GLU 46 OE1 ) 9.8045 ( PROT GLU 46 OE2 ) 9.8045 ( PROT GLU 46 C ) 12.256 ( PROT GLU 46 O ) 12.256 ( PROT LYS 47 N ) 12.256 ( PROT LYS 47 H ) 9.8045 ( PROT LYS 47 CA ) 12.256 ( PROT LYS 47 CB ) 9.8045 ( PROT LYS 47 CG ) 9.8045 ( PROT LYS 47 CD ) 9.8045 ( PROT LYS 47 CE ) 9.8045 ( PROT LYS 47 NZ ) 9.8045 ( PROT LYS 47 HZ1 ) 9.8045 ( PROT LYS 47 HZ2 ) 9.8045 ( PROT LYS 47 HZ3 ) 9.8045 ( PROT LYS 47 C ) 12.256 ( PROT LYS 47 O ) 12.256 ( PROT ASP 48 N ) 12.256 ( PROT ASP 48 H ) 9.8045 ( PROT ASP 48 CA ) 12.256 ( PROT ASP 48 CB ) 9.8045 ( PROT ASP 48 CG ) 9.8045 ( PROT ASP 48 OD1 ) 9.8045 ( PROT ASP 48 OD2 ) 9.8045 ( PROT ASP 48 C ) 12.256 ( PROT ASP 48 O ) 12.256 ( PROT LYS 49 N ) 12.256 ( PROT LYS 49 H ) 9.8045 ( PROT LYS 49 CA ) 12.256 ( PROT LYS 49 CB ) 9.8045 ( PROT LYS 49 CG ) 9.8045 ( PROT LYS 49 CD ) 9.8045 ( PROT LYS 49 CE ) 9.8045 ( PROT LYS 49 NZ ) 9.8045 ( PROT LYS 49 HZ1 ) 9.8045 ( PROT LYS 49 HZ2 ) 9.8045 ( PROT LYS 49 HZ3 ) 9.8045 ( PROT LYS 49 C ) 12.256 ( PROT LYS 49 O ) 12.256 ( PROT GLY 50 N ) 12.256 ( PROT GLY 50 H ) 9.8045 ( PROT GLY 50 CA ) 12.256 ( PROT GLY 50 C ) 12.256 ( PROT GLY 50 O ) 12.256 ( PROT LEU 51 N ) 12.256 ( PROT LEU 51 H ) 9.8045 ( PROT LEU 51 CA ) 12.256 ( PROT LEU 51 CB ) 9.8045 ( PROT LEU 51 CG ) 9.8045 ( PROT LEU 51 CD1 ) 9.8045 ( PROT LEU 51 CD2 ) 9.8045 ( PROT LEU 51 C ) 12.256 ( PROT LEU 51 O ) 12.256 ( PROT GLN 52 N ) 12.256 ( PROT GLN 52 H ) 9.8045 ( PROT GLN 52 CA ) 12.256 ( PROT GLN 52 CB ) 9.8045 ( PROT GLN 52 CG ) 9.8045 ( PROT GLN 52 CD ) 9.8045 ( PROT GLN 52 OE1 ) 9.8045 ( PROT GLN 52 NE2 ) 9.8045 ( PROT GLN 52 HE21 ) 9.8045 ( PROT GLN 52 HE22 ) 9.8045 ( PROT GLN 52 C ) 12.256 ( PROT GLN 52 O ) 12.256 ( PROT THR 53 N ) 12.256 ( PROT THR 53 H ) 9.8045 ( PROT THR 53 CA ) 12.256 ( PROT THR 53 CB ) 9.8045 ( PROT THR 53 OG1 ) 9.8045 ( PROT THR 53 HG1 ) 9.8045 ( PROT THR 53 CG2 ) 9.8045 ( PROT THR 53 C ) 12.256 ( PROT THR 53 O ) 12.256 ( PROT SER 54 N ) 12.256 ( PROT SER 54 H ) 9.8045 ( PROT SER 54 CA ) 12.256 ( PROT SER 54 CB ) 9.8045 ( PROT SER 54 OG ) 9.8045 ( PROT SER 54 HG ) 9.8045 ( PROT SER 54 C ) 12.256 ( PROT SER 54 O ) 12.256 ( PROT GLN 55 N ) 12.256 ( PROT GLN 55 H ) 9.8045 ( PROT GLN 55 CA ) 12.256 ( PROT GLN 55 CB ) 9.8045 ( PROT GLN 55 CG ) 9.8045 ( PROT GLN 55 CD ) 9.8045 ( PROT GLN 55 OE1 ) 9.8045 ( PROT GLN 55 NE2 ) 9.8045 ( PROT GLN 55 HE21 ) 9.8045 ( PROT GLN 55 HE22 ) 9.8045 ( PROT GLN 55 C ) 12.256 ( PROT GLN 55 O ) 12.256 ( PROT ASP 56 N ) 12.256 ( PROT ASP 56 H ) 9.8045 ( PROT ASP 56 CA ) 12.256 ( PROT ASP 56 CB ) 9.8045 ( PROT ASP 56 CG ) 9.8045 ( PROT ASP 56 OD1 ) 9.8045 ( PROT ASP 56 OD2 ) 9.8045 ( PROT ASP 56 C ) 12.256 ( PROT ASP 56 O ) 12.256 ( PROT ALA 57 N ) 12.256 ( PROT ALA 57 H ) 9.8045 ( PROT ALA 57 CA ) 12.256 ( PROT ALA 57 CB ) 9.8045 ( PROT ALA 57 C ) 12.256 ( PROT ALA 57 O ) 12.256 ( PROT ARG 58 N ) 12.256 ( PROT ARG 58 H ) 9.8045 ( PROT ARG 58 CA ) 12.256 ( PROT ARG 58 CB ) 9.8045 ( PROT ARG 58 CG ) 9.8045 ( PROT ARG 58 CD ) 9.8045 ( PROT ARG 58 NE ) 9.8045 ( PROT ARG 58 HE ) 9.8045 ( PROT ARG 58 CZ ) 9.8045 ( PROT ARG 58 NH1 ) 9.8045 ( PROT ARG 58 HH11 ) 9.8045 ( PROT ARG 58 HH12 ) 9.8045 ( PROT ARG 58 NH2 ) 9.8045 ( PROT ARG 58 HH21 ) 9.8045 ( PROT ARG 58 HH22 ) 9.8045 ( PROT ARG 58 C ) 12.256 ( PROT ARG 58 O ) 12.256 ( PROT PHE 59 N ) 12.256 ( PROT PHE 59 H ) 9.8045 ( PROT PHE 59 CA ) 12.256 ( PROT PHE 59 CB ) 9.8045 ( PROT PHE 59 CG ) 9.8045 ( PROT PHE 59 CD1 ) 9.8045 ( PROT PHE 59 CD2 ) 9.8045 ( PROT PHE 59 CE1 ) 9.8045 ( PROT PHE 59 CE2 ) 9.8045 ( PROT PHE 59 CZ ) 9.8045 ( PROT PHE 59 C ) 12.256 ( PROT PHE 59 O ) 12.256 ( PROT TYR 60 N ) 12.256 ( PROT TYR 60 H ) 9.8045 ( PROT TYR 60 CA ) 12.256 ( PROT TYR 60 CB ) 9.8045 ( PROT TYR 60 CG ) 9.8045 ( PROT TYR 60 CD1 ) 9.8045 ( PROT TYR 60 CE1 ) 9.8045 ( PROT TYR 60 CD2 ) 9.8045 ( PROT TYR 60 CE2 ) 9.8045 ( PROT TYR 60 CZ ) 9.8045 ( PROT TYR 60 OH ) 9.8045 ( PROT TYR 60 HH ) 9.8045 ( PROT TYR 60 C ) 12.256 ( PROT TYR 60 O ) 12.256 ( PROT ALA 61 N ) 12.256 ( PROT ALA 61 H ) 9.8045 ( PROT ALA 61 CA ) 12.256 ( PROT ALA 61 CB ) 9.8045 ( PROT ALA 61 C ) 12.256 ( PROT ALA 61 O ) 12.256 ( PROT LEU 62 N ) 12.256 ( PROT LEU 62 H ) 9.8045 ( PROT LEU 62 CA ) 12.256 ( PROT LEU 62 CB ) 9.8045 ( PROT LEU 62 CG ) 9.8045 ( PROT LEU 62 CD1 ) 9.8045 ( PROT LEU 62 CD2 ) 9.8045 ( PROT LEU 62 C ) 12.256 ( PROT LEU 62 O ) 12.256 ( PROT SER 63 N ) 12.256 ( PROT SER 63 H ) 9.8045 ( PROT SER 63 CA ) 12.256 ( PROT SER 63 CB ) 9.8045 ( PROT SER 63 OG ) 9.8045 ( PROT SER 63 HG ) 9.8045 ( PROT SER 63 C ) 12.256 ( PROT SER 63 O ) 12.256 ( PROT ALA 64 N ) 12.256 ( PROT ALA 64 H ) 9.8045 ( PROT ALA 64 CA ) 12.256 ( PROT ALA 64 CB ) 9.8045 ( PROT ALA 64 C ) 12.256 ( PROT ALA 64 O ) 12.256 ( PROT SER 65 N ) 12.256 ( PROT SER 65 H ) 9.8045 ( PROT SER 65 CA ) 12.256 ( PROT SER 65 CB ) 9.8045 ( PROT SER 65 OG ) 9.8045 ( PROT SER 65 HG ) 9.8045 ( PROT SER 65 C ) 12.256 ( PROT SER 65 O ) 12.256 ( PROT PHE 66 N ) 12.256 ( PROT PHE 66 H ) 9.8045 ( PROT PHE 66 CA ) 12.256 ( PROT PHE 66 CB ) 9.8045 ( PROT PHE 66 CG ) 9.8045 ( PROT PHE 66 CD1 ) 9.8045 ( PROT PHE 66 CD2 ) 9.8045 ( PROT PHE 66 CE1 ) 9.8045 ( PROT PHE 66 CE2 ) 9.8045 ( PROT PHE 66 CZ ) 9.8045 ( PROT PHE 66 C ) 12.256 ( PROT PHE 66 O ) 12.256 ( PROT GLU 67 N ) 12.256 ( PROT GLU 67 H ) 9.8045 ( PROT GLU 67 CA ) 12.256 ( PROT GLU 67 CB ) 9.8045 ( PROT GLU 67 CG ) 9.8045 ( PROT GLU 67 CD ) 9.8045 ( PROT GLU 67 OE1 ) 9.8045 ( PROT GLU 67 OE2 ) 9.8045 ( PROT GLU 67 C ) 12.256 ( PROT GLU 67 O ) 12.256 ( PROT PRO 68 N ) 12.256 ( PROT PRO 68 CD ) 9.8045 ( PROT PRO 68 CA ) 12.256 ( PROT PRO 68 CB ) 9.8045 ( PROT PRO 68 CG ) 9.8045 ( PROT PRO 68 C ) 12.256 ( PROT PRO 68 O ) 12.256 ( PROT PHE 69 N ) 12.256 ( PROT PHE 69 H ) 9.8045 ( PROT PHE 69 CA ) 12.256 ( PROT PHE 69 CB ) 9.8045 ( PROT PHE 69 CG ) 9.8045 ( PROT PHE 69 CD1 ) 9.8045 ( PROT PHE 69 CD2 ) 9.8045 ( PROT PHE 69 CE1 ) 9.8045 ( PROT PHE 69 CE2 ) 9.8045 ( PROT PHE 69 CZ ) 9.8045 ( PROT PHE 69 C ) 12.256 ( PROT PHE 69 O ) 12.256 ( PROT SER 70 N ) 12.256 ( PROT SER 70 H ) 9.8045 ( PROT SER 70 CA ) 12.256 ( PROT SER 70 CB ) 9.8045 ( PROT SER 70 OG ) 9.8045 ( PROT SER 70 HG ) 9.8045 ( PROT SER 70 C ) 12.256 ( PROT SER 70 O ) 12.256 ( PROT ASN 71 N ) 12.256 ( PROT ASN 71 H ) 9.8045 ( PROT ASN 71 CA ) 12.256 ( PROT ASN 71 CB ) 9.8045 ( PROT ASN 71 CG ) 9.8045 ( PROT ASN 71 OD1 ) 9.8045 ( PROT ASN 71 ND2 ) 9.8045 ( PROT ASN 71 HD21 ) 9.8045 ( PROT ASN 71 HD22 ) 9.8045 ( PROT ASN 71 C ) 12.256 ( PROT ASN 71 O ) 12.256 ( PROT LYS 72 N ) 12.256 ( PROT LYS 72 H ) 9.8045 ( PROT LYS 72 CA ) 12.256 ( PROT LYS 72 CB ) 9.8045 ( PROT LYS 72 CG ) 9.8045 ( PROT LYS 72 CD ) 9.8045 ( PROT LYS 72 CE ) 9.8045 ( PROT LYS 72 NZ ) 9.8045 ( PROT LYS 72 HZ1 ) 9.8045 ( PROT LYS 72 HZ2 ) 9.8045 ( PROT LYS 72 HZ3 ) 9.8045 ( PROT LYS 72 C ) 12.256 ( PROT LYS 72 O ) 12.256 ( PROT GLY 73 N ) 12.256 ( PROT GLY 73 H ) 9.8045 ( PROT GLY 73 CA ) 12.256 ( PROT GLY 73 C ) 12.256 ( PROT GLY 73 O ) 12.256 ( PROT GLN 74 N ) 12.256 ( PROT GLN 74 H ) 9.8045 ( PROT GLN 74 CA ) 12.256 ( PROT GLN 74 CB ) 9.8045 ( PROT GLN 74 CG ) 9.8045 ( PROT GLN 74 CD ) 9.8045 ( PROT GLN 74 OE1 ) 9.8045 ( PROT GLN 74 NE2 ) 9.8045 ( PROT GLN 74 HE21 ) 9.8045 ( PROT GLN 74 HE22 ) 9.8045 ( PROT GLN 74 C ) 12.256 ( PROT GLN 74 O ) 12.256 ( PROT THR 75 N ) 12.256 ( PROT THR 75 H ) 9.8045 ( PROT THR 75 CA ) 12.256 ( PROT THR 75 CB ) 9.8045 ( PROT THR 75 OG1 ) 9.8045 ( PROT THR 75 HG1 ) 9.8045 ( PROT THR 75 CG2 ) 9.8045 ( PROT THR 75 C ) 12.256 ( PROT THR 75 O ) 12.256 ( PROT LEU 76 N ) 12.256 ( PROT LEU 76 H ) 9.8045 ( PROT LEU 76 CA ) 12.256 ( PROT LEU 76 CB ) 9.8045 ( PROT LEU 76 CG ) 9.8045 ( PROT LEU 76 CD1 ) 9.8045 ( PROT LEU 76 CD2 ) 9.8045 ( PROT LEU 76 C ) 12.256 ( PROT LEU 76 O ) 12.256 ( PROT VAL 77 N ) 12.256 ( PROT VAL 77 H ) 9.8045 ( PROT VAL 77 CA ) 12.256 ( PROT VAL 77 CB ) 9.8045 ( PROT VAL 77 CG1 ) 9.8045 ( PROT VAL 77 CG2 ) 9.8045 ( PROT VAL 77 C ) 12.256 ( PROT VAL 77 O ) 12.256 ( PROT VAL 78 N ) 12.256 ( PROT VAL 78 H ) 9.8045 ( PROT VAL 78 CA ) 12.256 ( PROT VAL 78 CB ) 9.8045 ( PROT VAL 78 CG1 ) 9.8045 ( PROT VAL 78 CG2 ) 9.8045 ( PROT VAL 78 C ) 12.256 ( PROT VAL 78 O ) 12.256 ( PROT GLN 79 N ) 12.256 ( PROT GLN 79 H ) 9.8045 ( PROT GLN 79 CA ) 12.256 ( PROT GLN 79 CB ) 9.8045 ( PROT GLN 79 CG ) 9.8045 ( PROT GLN 79 CD ) 9.8045 ( PROT GLN 79 OE1 ) 9.8045 ( PROT GLN 79 NE2 ) 9.8045 ( PROT GLN 79 HE21 ) 9.8045 ( PROT GLN 79 HE22 ) 9.8045 ( PROT GLN 79 C ) 12.256 ( PROT GLN 79 O ) 12.256 ( PROT PHE 80 N ) 12.256 ( PROT PHE 80 H ) 9.8045 ( PROT PHE 80 CA ) 12.256 ( PROT PHE 80 CB ) 9.8045 ( PROT PHE 80 CG ) 9.8045 ( PROT PHE 80 CD1 ) 9.8045 ( PROT PHE 80 CD2 ) 9.8045 ( PROT PHE 80 CE1 ) 9.8045 ( PROT PHE 80 CE2 ) 9.8045 ( PROT PHE 80 CZ ) 9.8045 ( PROT PHE 80 C ) 12.256 ( PROT PHE 80 O ) 12.256 ( PROT THR 81 N ) 12.256 ( PROT THR 81 H ) 9.8045 ( PROT THR 81 CA ) 12.256 ( PROT THR 81 CB ) 9.8045 ( PROT THR 81 OG1 ) 9.8045 ( PROT THR 81 HG1 ) 9.8045 ( PROT THR 81 CG2 ) 9.8045 ( PROT THR 81 C ) 12.256 ( PROT THR 81 O ) 12.256 ( PROT VAL 82 N ) 12.256 ( PROT VAL 82 H ) 9.8045 ( PROT VAL 82 CA ) 12.256 ( PROT VAL 82 CB ) 9.8045 ( PROT VAL 82 CG1 ) 9.8045 ( PROT VAL 82 CG2 ) 9.8045 ( PROT VAL 82 C ) 12.256 ( PROT VAL 82 O ) 12.256 ( PROT LYS 83 N ) 12.256 ( PROT LYS 83 H ) 9.8045 ( PROT LYS 83 CA ) 12.256 ( PROT LYS 83 CB ) 9.8045 ( PROT LYS 83 CG ) 9.8045 ( PROT LYS 83 CD ) 9.8045 ( PROT LYS 83 CE ) 9.8045 ( PROT LYS 83 NZ ) 9.8045 ( PROT LYS 83 HZ1 ) 9.8045 ( PROT LYS 83 HZ2 ) 9.8045 ( PROT LYS 83 HZ3 ) 9.8045 ( PROT LYS 83 C ) 12.256 ( PROT LYS 83 O ) 12.256 ( PROT HIS 84 N ) 12.256 ( PROT HIS 84 H ) 9.8045 ( PROT HIS 84 CA ) 12.256 ( PROT HIS 84 CB ) 9.8045 ( PROT HIS 84 CG ) 9.8045 ( PROT HIS 84 ND1 ) 9.8045 ( PROT HIS 84 HD1 ) 9.8045 ( PROT HIS 84 CD2 ) 9.8045 ( PROT HIS 84 NE2 ) 9.8045 ( PROT HIS 84 CE1 ) 9.8045 ( PROT HIS 84 C ) 12.256 ( PROT HIS 84 O ) 12.256 ( PROT GLU 85 N ) 12.256 ( PROT GLU 85 H ) 9.8045 ( PROT GLU 85 CA ) 12.256 ( PROT GLU 85 CB ) 9.8045 ( PROT GLU 85 CG ) 9.8045 ( PROT GLU 85 CD ) 9.8045 ( PROT GLU 85 OE1 ) 9.8045 ( PROT GLU 85 OE2 ) 9.8045 ( PROT GLU 85 C ) 12.256 ( PROT GLU 85 O ) 12.256 ( PROT GLN 86 N ) 12.256 ( PROT GLN 86 H ) 9.8045 ( PROT GLN 86 CA ) 12.256 ( PROT GLN 86 CB ) 9.8045 ( PROT GLN 86 CG ) 9.8045 ( PROT GLN 86 CD ) 9.8045 ( PROT GLN 86 OE1 ) 9.8045 ( PROT GLN 86 NE2 ) 9.8045 ( PROT GLN 86 HE21 ) 9.8045 ( PROT GLN 86 HE22 ) 9.8045 ( PROT GLN 86 C ) 12.256 ( PROT GLN 86 O ) 12.256 ( PROT ASN 87 N ) 12.256 ( PROT ASN 87 H ) 9.8045 ( PROT ASN 87 CA ) 12.256 ( PROT ASN 87 CB ) 9.8045 ( PROT ASN 87 CG ) 9.8045 ( PROT ASN 87 OD1 ) 9.8045 ( PROT ASN 87 ND2 ) 9.8045 ( PROT ASN 87 HD21 ) 9.8045 ( PROT ASN 87 HD22 ) 9.8045 ( PROT ASN 87 C ) 12.256 ( PROT ASN 87 O ) 12.256 ( PROT ILE 88 N ) 12.256 ( PROT ILE 88 H ) 9.8045 ( PROT ILE 88 CA ) 12.256 ( PROT ILE 88 CB ) 9.8045 ( PROT ILE 88 CG2 ) 9.8045 ( PROT ILE 88 CG1 ) 9.8045 ( PROT ILE 88 CD ) 9.8045 ( PROT ILE 88 C ) 12.256 ( PROT ILE 88 O ) 12.256 ( PROT ASP 89 N ) 12.256 ( PROT ASP 89 H ) 9.8045 ( PROT ASP 89 CA ) 12.256 ( PROT ASP 89 CB ) 9.8045 ( PROT ASP 89 CG ) 9.8045 ( PROT ASP 89 OD1 ) 9.8045 ( PROT ASP 89 OD2 ) 9.8045 ( PROT ASP 89 C ) 12.256 ( PROT ASP 89 O ) 12.256 ( PROT CYS 90 N ) 12.256 ( PROT CYS 90 H ) 9.8045 ( PROT CYS 90 CA ) 12.256 ( PROT CYS 90 CB ) 9.8045 ( PROT CYS 90 SG ) 9.8045 ( PROT CYS 90 C ) 12.256 ( PROT CYS 90 O ) 12.256 ( PROT GLY 91 N ) 12.256 ( PROT GLY 91 H ) 9.8045 ( PROT GLY 91 CA ) 12.256 ( PROT GLY 91 C ) 12.256 ( PROT GLY 91 O ) 12.256 ( PROT GLY 92 N ) 12.256 ( PROT GLY 92 H ) 9.8045 ( PROT GLY 92 CA ) 12.256 ( PROT GLY 92 C ) 12.256 ( PROT GLY 92 O ) 12.256 ( PROT GLY 93 N ) 12.256 ( PROT GLY 93 H ) 9.8045 ( PROT GLY 93 CA ) 12.256 ( PROT GLY 93 C ) 12.256 ( PROT GLY 93 O ) 12.256 ( PROT TYR 94 N ) 12.256 ( PROT TYR 94 H ) 9.8045 ( PROT TYR 94 CA ) 12.256 ( PROT TYR 94 CB ) 9.8045 ( PROT TYR 94 CG ) 9.8045 ( PROT TYR 94 CD1 ) 9.8045 ( PROT TYR 94 CE1 ) 9.8045 ( PROT TYR 94 CD2 ) 9.8045 ( PROT TYR 94 CE2 ) 9.8045 ( PROT TYR 94 CZ ) 9.8045 ( PROT TYR 94 OH ) 9.8045 ( PROT TYR 94 HH ) 9.8045 ( PROT TYR 94 C ) 12.256 ( PROT TYR 94 O ) 12.256 ( PROT VAL 95 N ) 12.256 ( PROT VAL 95 H ) 9.8045 ( PROT VAL 95 CA ) 12.256 ( PROT VAL 95 CB ) 9.8045 ( PROT VAL 95 CG1 ) 9.8045 ( PROT VAL 95 CG2 ) 9.8045 ( PROT VAL 95 C ) 12.256 ( PROT VAL 95 O ) 12.256 ( PROT LYS 96 N ) 12.256 ( PROT LYS 96 H ) 9.8045 ( PROT LYS 96 CA ) 12.256 ( PROT LYS 96 CB ) 9.8045 ( PROT LYS 96 CG ) 9.8045 ( PROT LYS 96 CD ) 9.8045 ( PROT LYS 96 CE ) 9.8045 ( PROT LYS 96 NZ ) 9.8045 ( PROT LYS 96 HZ1 ) 9.8045 ( PROT LYS 96 HZ2 ) 9.8045 ( PROT LYS 96 HZ3 ) 9.8045 ( PROT LYS 96 C ) 12.256 ( PROT LYS 96 O ) 12.256 ( PROT LEU 97 N ) 12.256 ( PROT LEU 97 H ) 9.8045 ( PROT LEU 97 CA ) 12.256 ( PROT LEU 97 CB ) 9.8045 ( PROT LEU 97 CG ) 9.8045 ( PROT LEU 97 CD1 ) 9.8045 ( PROT LEU 97 CD2 ) 9.8045 ( PROT LEU 97 C ) 12.256 ( PROT LEU 97 O ) 12.256 ( PROT PHE 98 N ) 12.256 ( PROT PHE 98 H ) 9.8045 ( PROT PHE 98 CA ) 12.256 ( PROT PHE 98 CB ) 9.8045 ( PROT PHE 98 CG ) 9.8045 ( PROT PHE 98 CD1 ) 9.8045 ( PROT PHE 98 CD2 ) 9.8045 ( PROT PHE 98 CE1 ) 9.8045 ( PROT PHE 98 CE2 ) 9.8045 ( PROT PHE 98 CZ ) 9.8045 ( PROT PHE 98 C ) 12.256 ( PROT PHE 98 O ) 12.256 ( PROT PRO 99 N ) 12.256 ( PROT PRO 99 CD ) 9.8045 ( PROT PRO 99 CA ) 12.256 ( PROT PRO 99 CB ) 9.8045 ( PROT PRO 99 CG ) 9.8045 ( PROT PRO 99 C ) 12.256 ( PROT PRO 99 O ) 12.256 ( PROT ASN 100 N ) 12.256 ( PROT ASN 100 H ) 9.8045 ( PROT ASN 100 CA ) 12.256 ( PROT ASN 100 CB ) 9.8045 ( PROT ASN 100 CG ) 9.8045 ( PROT ASN 100 OD1 ) 9.8045 ( PROT ASN 100 ND2 ) 9.8045 ( PROT ASN 100 HD21 ) 9.8045 ( PROT ASN 100 HD22 ) 9.8045 ( PROT ASN 100 C ) 12.256 ( PROT ASN 100 O ) 12.256 ( PROT SER 101 N ) 12.256 ( PROT SER 101 H ) 9.8045 ( PROT SER 101 CA ) 12.256 ( PROT SER 101 CB ) 9.8045 ( PROT SER 101 OG ) 9.8045 ( PROT SER 101 HG ) 9.8045 ( PROT SER 101 C ) 12.256 ( PROT SER 101 O ) 12.256 ( PROT LEU 102 N ) 12.256 ( PROT LEU 102 H ) 9.8045 ( PROT LEU 102 CA ) 12.256 ( PROT LEU 102 CB ) 9.8045 ( PROT LEU 102 CG ) 9.8045 ( PROT LEU 102 CD1 ) 9.8045 ( PROT LEU 102 CD2 ) 9.8045 ( PROT LEU 102 C ) 12.256 ( PROT LEU 102 O ) 12.256 ( PROT ASP 103 N ) 12.256 ( PROT ASP 103 H ) 9.8045 ( PROT ASP 103 CA ) 12.256 ( PROT ASP 103 CB ) 9.8045 ( PROT ASP 103 CG ) 9.8045 ( PROT ASP 103 OD1 ) 9.8045 ( PROT ASP 103 OD2 ) 9.8045 ( PROT ASP 103 C ) 12.256 ( PROT ASP 103 O ) 12.256 ( PROT GLN 104 N ) 12.256 ( PROT GLN 104 H ) 9.8045 ( PROT GLN 104 CA ) 12.256 ( PROT GLN 104 CB ) 9.8045 ( PROT GLN 104 CG ) 9.8045 ( PROT GLN 104 CD ) 9.8045 ( PROT GLN 104 OE1 ) 9.8045 ( PROT GLN 104 NE2 ) 9.8045 ( PROT GLN 104 HE21 ) 9.8045 ( PROT GLN 104 HE22 ) 9.8045 ( PROT GLN 104 C ) 12.256 ( PROT GLN 104 O ) 12.256 ( PROT THR 105 N ) 12.256 ( PROT THR 105 H ) 9.8045 ( PROT THR 105 CA ) 12.256 ( PROT THR 105 CB ) 9.8045 ( PROT THR 105 OG1 ) 9.8045 ( PROT THR 105 HG1 ) 9.8045 ( PROT THR 105 CG2 ) 9.8045 ( PROT THR 105 C ) 12.256 ( PROT THR 105 O ) 12.256 ( PROT ASP 106 N ) 12.256 ( PROT ASP 106 H ) 9.8045 ( PROT ASP 106 CA ) 12.256 ( PROT ASP 106 CB ) 9.8045 ( PROT ASP 106 CG ) 9.8045 ( PROT ASP 106 OD1 ) 9.8045 ( PROT ASP 106 OD2 ) 9.8045 ( PROT ASP 106 C ) 12.256 ( PROT ASP 106 O ) 12.256 ( PROT MET 107 N ) 12.256 ( PROT MET 107 H ) 9.8045 ( PROT MET 107 CA ) 12.256 ( PROT MET 107 CB ) 9.8045 ( PROT MET 107 CG ) 9.8045 ( PROT MET 107 SD ) 9.8045 ( PROT MET 107 CE ) 9.8045 ( PROT MET 107 C ) 12.256 ( PROT MET 107 O ) 12.256 ( PROT HIS 108 N ) 12.256 ( PROT HIS 108 H ) 9.8045 ( PROT HIS 108 CA ) 12.256 ( PROT HIS 108 CB ) 9.8045 ( PROT HIS 108 CG ) 9.8045 ( PROT HIS 108 ND1 ) 9.8045 ( PROT HIS 108 HD1 ) 9.8045 ( PROT HIS 108 CD2 ) 9.8045 ( PROT HIS 108 NE2 ) 9.8045 ( PROT HIS 108 CE1 ) 9.8045 ( PROT HIS 108 C ) 12.256 ( PROT HIS 108 O ) 12.256 ( PROT GLY 109 N ) 12.256 ( PROT GLY 109 H ) 9.8045 ( PROT GLY 109 CA ) 12.256 ( PROT GLY 109 C ) 12.256 ( PROT GLY 109 O ) 12.256 ( PROT ASP 110 N ) 12.256 ( PROT ASP 110 H ) 9.8045 ( PROT ASP 110 CA ) 12.256 ( PROT ASP 110 CB ) 9.8045 ( PROT ASP 110 CG ) 9.8045 ( PROT ASP 110 OD1 ) 9.8045 ( PROT ASP 110 OD2 ) 9.8045 ( PROT ASP 110 C ) 12.256 ( PROT ASP 110 O ) 12.256 ( PROT SER 111 N ) 12.256 ( PROT SER 111 H ) 9.8045 ( PROT SER 111 CA ) 12.256 ( PROT SER 111 CB ) 9.8045 ( PROT SER 111 OG ) 9.8045 ( PROT SER 111 HG ) 9.8045 ( PROT SER 111 C ) 12.256 ( PROT SER 111 O ) 12.256 ( PROT GLU 112 N ) 12.256 ( PROT GLU 112 H ) 9.8045 ( PROT GLU 112 CA ) 12.256 ( PROT GLU 112 CB ) 9.8045 ( PROT GLU 112 CG ) 9.8045 ( PROT GLU 112 CD ) 9.8045 ( PROT GLU 112 OE1 ) 9.8045 ( PROT GLU 112 OE2 ) 9.8045 ( PROT GLU 112 C ) 12.256 ( PROT GLU 112 O ) 12.256 ( PROT TYR 113 N ) 12.256 ( PROT TYR 113 H ) 9.8045 ( PROT TYR 113 CA ) 12.256 ( PROT TYR 113 CB ) 9.8045 ( PROT TYR 113 CG ) 9.8045 ( PROT TYR 113 CD1 ) 9.8045 ( PROT TYR 113 CE1 ) 9.8045 ( PROT TYR 113 CD2 ) 9.8045 ( PROT TYR 113 CE2 ) 9.8045 ( PROT TYR 113 CZ ) 9.8045 ( PROT TYR 113 OH ) 9.8045 ( PROT TYR 113 HH ) 9.8045 ( PROT TYR 113 C ) 12.256 ( PROT TYR 113 O ) 12.256 ( PROT ASN 114 N ) 12.256 ( PROT ASN 114 H ) 9.8045 ( PROT ASN 114 CA ) 12.256 ( PROT ASN 114 CB ) 9.8045 ( PROT ASN 114 CG ) 9.8045 ( PROT ASN 114 OD1 ) 9.8045 ( PROT ASN 114 ND2 ) 9.8045 ( PROT ASN 114 HD21 ) 9.8045 ( PROT ASN 114 HD22 ) 9.8045 ( PROT ASN 114 C ) 12.256 ( PROT ASN 114 O ) 12.256 ( PROT ILE 115 N ) 12.256 ( PROT ILE 115 H ) 9.8045 ( PROT ILE 115 CA ) 12.256 ( PROT ILE 115 CB ) 9.8045 ( PROT ILE 115 CG2 ) 9.8045 ( PROT ILE 115 CG1 ) 9.8045 ( PROT ILE 115 CD ) 9.8045 ( PROT ILE 115 C ) 12.256 ( PROT ILE 115 O ) 12.256 ( PROT MET 116 N ) 12.256 ( PROT MET 116 H ) 9.8045 ( PROT MET 116 CA ) 12.256 ( PROT MET 116 CB ) 9.8045 ( PROT MET 116 CG ) 9.8045 ( PROT MET 116 SD ) 9.8045 ( PROT MET 116 CE ) 9.8045 ( PROT MET 116 C ) 12.256 ( PROT MET 116 O ) 12.256 ( PROT PHE 117 N ) 12.256 ( PROT PHE 117 H ) 9.8045 ( PROT PHE 117 CA ) 12.256 ( PROT PHE 117 CB ) 9.8045 ( PROT PHE 117 CG ) 9.8045 ( PROT PHE 117 CD1 ) 9.8045 ( PROT PHE 117 CD2 ) 9.8045 ( PROT PHE 117 CE1 ) 9.8045 ( PROT PHE 117 CE2 ) 9.8045 ( PROT PHE 117 CZ ) 9.8045 ( PROT PHE 117 C ) 12.256 ( PROT PHE 117 O ) 12.256 ( PROT GLY 118 N ) 12.256 ( PROT GLY 118 H ) 9.8045 ( PROT GLY 118 CA ) 12.256 ( PROT GLY 118 C ) 12.256 ( PROT GLY 118 O ) 12.256 ( PROT PRO 119 N ) 12.256 ( PROT PRO 119 CD ) 9.8045 ( PROT PRO 119 CA ) 12.256 ( PROT PRO 119 CB ) 9.8045 ( PROT PRO 119 CG ) 9.8045 ( PROT PRO 119 C ) 12.256 ( PROT PRO 119 O ) 12.256 ( PROT ASP 120 N ) 12.256 ( PROT ASP 120 H ) 9.8045 ( PROT ASP 120 CA ) 12.256 ( PROT ASP 120 CB ) 9.8045 ( PROT ASP 120 CG ) 9.8045 ( PROT ASP 120 OD1 ) 9.8045 ( PROT ASP 120 OD2 ) 9.8045 ( PROT ASP 120 C ) 12.256 ( PROT ASP 120 O ) 12.256 ( PROT ILE 121 N ) 12.256 ( PROT ILE 121 H ) 9.8045 ( PROT ILE 121 CA ) 12.256 ( PROT ILE 121 CB ) 9.8045 ( PROT ILE 121 CG2 ) 9.8045 ( PROT ILE 121 CG1 ) 9.8045 ( PROT ILE 121 CD ) 9.8045 ( PROT ILE 121 C ) 12.256 ( PROT ILE 121 O ) 12.256 ( PROT CYS 122 N ) 12.256 ( PROT CYS 122 H ) 9.8045 ( PROT CYS 122 CA ) 12.256 ( PROT CYS 122 CB ) 9.8045 ( PROT CYS 122 SG ) 9.8045 ( PROT CYS 122 C ) 12.256 ( PROT CYS 122 O ) 12.256 ( PROT GLY 123 N ) 12.256 ( PROT GLY 123 H ) 9.8045 ( PROT GLY 123 CA ) 12.256 ( PROT GLY 123 C ) 12.256 ( PROT GLY 123 O ) 12.256 ( PROT PRO 124 N ) 12.256 ( PROT PRO 124 CD ) 9.8045 ( PROT PRO 124 CA ) 12.256 ( PROT PRO 124 CB ) 9.8045 ( PROT PRO 124 CG ) 9.8045 ( PROT PRO 124 C ) 12.256 ( PROT PRO 124 O ) 12.256 ( PROT GLY 125 N ) 12.256 ( PROT GLY 125 H ) 9.8045 ( PROT GLY 125 CA ) 12.256 ( PROT GLY 125 C ) 12.256 ( PROT GLY 125 O ) 12.256 ( PROT THR 126 N ) 12.256 ( PROT THR 126 H ) 9.8045 ( PROT THR 126 CA ) 12.256 ( PROT THR 126 CB ) 9.8045 ( PROT THR 126 OG1 ) 9.8045 ( PROT THR 126 HG1 ) 9.8045 ( PROT THR 126 CG2 ) 9.8045 ( PROT THR 126 C ) 12.256 ( PROT THR 126 O ) 12.256 ( PROT LYS 127 N ) 12.256 ( PROT LYS 127 H ) 9.8045 ( PROT LYS 127 CA ) 12.256 ( PROT LYS 127 CB ) 9.8045 ( PROT LYS 127 CG ) 9.8045 ( PROT LYS 127 CD ) 9.8045 ( PROT LYS 127 CE ) 9.8045 ( PROT LYS 127 NZ ) 9.8045 ( PROT LYS 127 HZ1 ) 9.8045 ( PROT LYS 127 HZ2 ) 9.8045 ( PROT LYS 127 HZ3 ) 9.8045 ( PROT LYS 127 C ) 12.256 ( PROT LYS 127 O ) 12.256 ( PROT LYS 128 N ) 12.256 ( PROT LYS 128 H ) 9.8045 ( PROT LYS 128 CA ) 12.256 ( PROT LYS 128 CB ) 9.8045 ( PROT LYS 128 CG ) 9.8045 ( PROT LYS 128 CD ) 9.8045 ( PROT LYS 128 CE ) 9.8045 ( PROT LYS 128 NZ ) 9.8045 ( PROT LYS 128 HZ1 ) 9.8045 ( PROT LYS 128 HZ2 ) 9.8045 ( PROT LYS 128 HZ3 ) 9.8045 ( PROT LYS 128 C ) 12.256 ( PROT LYS 128 O ) 12.256 ( PROT VAL 129 N ) 12.256 ( PROT VAL 129 H ) 9.8045 ( PROT VAL 129 CA ) 12.256 ( PROT VAL 129 CB ) 9.8045 ( PROT VAL 129 CG1 ) 9.8045 ( PROT VAL 129 CG2 ) 9.8045 ( PROT VAL 129 C ) 12.256 ( PROT VAL 129 O ) 12.256 ( PROT HIS 130 N ) 12.256 ( PROT HIS 130 H ) 9.8045 ( PROT HIS 130 CA ) 12.256 ( PROT HIS 130 CB ) 9.8045 ( PROT HIS 130 CG ) 9.8045 ( PROT HIS 130 ND1 ) 9.8045 ( PROT HIS 130 HD1 ) 9.8045 ( PROT HIS 130 CD2 ) 9.8045 ( PROT HIS 130 NE2 ) 9.8045 ( PROT HIS 130 CE1 ) 9.8045 ( PROT HIS 130 C ) 12.256 ( PROT HIS 130 O ) 12.256 ( PROT VAL 131 N ) 12.256 ( PROT VAL 131 H ) 9.8045 ( PROT VAL 131 CA ) 12.256 ( PROT VAL 131 CB ) 9.8045 ( PROT VAL 131 CG1 ) 9.8045 ( PROT VAL 131 CG2 ) 9.8045 ( PROT VAL 131 C ) 12.256 ( PROT VAL 131 O ) 12.256 ( PROT ILE 132 N ) 12.256 ( PROT ILE 132 H ) 9.8045 ( PROT ILE 132 CA ) 12.256 ( PROT ILE 132 CB ) 9.8045 ( PROT ILE 132 CG2 ) 9.8045 ( PROT ILE 132 CG1 ) 9.8045 ( PROT ILE 132 CD ) 9.8045 ( PROT ILE 132 C ) 12.256 ( PROT ILE 132 O ) 12.256 ( PROT PHE 133 N ) 12.256 ( PROT PHE 133 H ) 9.8045 ( PROT PHE 133 CA ) 12.256 ( PROT PHE 133 CB ) 9.8045 ( PROT PHE 133 CG ) 9.8045 ( PROT PHE 133 CD1 ) 9.8045 ( PROT PHE 133 CD2 ) 9.8045 ( PROT PHE 133 CE1 ) 9.8045 ( PROT PHE 133 CE2 ) 9.8045 ( PROT PHE 133 CZ ) 9.8045 ( PROT PHE 133 C ) 12.256 ( PROT PHE 133 O ) 12.256 ( PROT ASN 134 N ) 12.256 ( PROT ASN 134 H ) 9.8045 ( PROT ASN 134 CA ) 12.256 ( PROT ASN 134 CB ) 9.8045 ( PROT ASN 134 CG ) 9.8045 ( PROT ASN 134 OD1 ) 9.8045 ( PROT ASN 134 ND2 ) 9.8045 ( PROT ASN 134 HD21 ) 9.8045 ( PROT ASN 134 HD22 ) 9.8045 ( PROT ASN 134 C ) 12.256 ( PROT ASN 134 O ) 12.256 ( PROT TYR 135 N ) 12.256 ( PROT TYR 135 H ) 9.8045 ( PROT TYR 135 CA ) 12.256 ( PROT TYR 135 CB ) 9.8045 ( PROT TYR 135 CG ) 9.8045 ( PROT TYR 135 CD1 ) 9.8045 ( PROT TYR 135 CE1 ) 9.8045 ( PROT TYR 135 CD2 ) 9.8045 ( PROT TYR 135 CE2 ) 9.8045 ( PROT TYR 135 CZ ) 9.8045 ( PROT TYR 135 OH ) 9.8045 ( PROT TYR 135 HH ) 9.8045 ( PROT TYR 135 C ) 12.256 ( PROT TYR 135 O ) 12.256 ( PROT LYS 136 N ) 12.256 ( PROT LYS 136 H ) 9.8045 ( PROT LYS 136 CA ) 12.256 ( PROT LYS 136 CB ) 9.8045 ( PROT LYS 136 CG ) 9.8045 ( PROT LYS 136 CD ) 9.8045 ( PROT LYS 136 CE ) 9.8045 ( PROT LYS 136 NZ ) 9.8045 ( PROT LYS 136 HZ1 ) 9.8045 ( PROT LYS 136 HZ2 ) 9.8045 ( PROT LYS 136 HZ3 ) 9.8045 ( PROT LYS 136 C ) 12.256 ( PROT LYS 136 O ) 12.256 ( PROT GLY 137 N ) 12.256 ( PROT GLY 137 H ) 9.8045 ( PROT GLY 137 CA ) 12.256 ( PROT GLY 137 C ) 12.256 ( PROT GLY 137 O ) 12.256 ( PROT LYS 138 N ) 12.256 ( PROT LYS 138 H ) 9.8045 ( PROT LYS 138 CA ) 12.256 ( PROT LYS 138 CB ) 9.8045 ( PROT LYS 138 CG ) 9.8045 ( PROT LYS 138 CD ) 9.8045 ( PROT LYS 138 CE ) 9.8045 ( PROT LYS 138 NZ ) 9.8045 ( PROT LYS 138 HZ1 ) 9.8045 ( PROT LYS 138 HZ2 ) 9.8045 ( PROT LYS 138 HZ3 ) 9.8045 ( PROT LYS 138 C ) 12.256 ( PROT LYS 138 O ) 12.256 ( PROT ASN 139 N ) 12.256 ( PROT ASN 139 H ) 9.8045 ( PROT ASN 139 CA ) 12.256 ( PROT ASN 139 CB ) 9.8045 ( PROT ASN 139 CG ) 9.8045 ( PROT ASN 139 OD1 ) 9.8045 ( PROT ASN 139 ND2 ) 9.8045 ( PROT ASN 139 HD21 ) 9.8045 ( PROT ASN 139 HD22 ) 9.8045 ( PROT ASN 139 C ) 12.256 ( PROT ASN 139 O ) 12.256 ( PROT VAL 140 N ) 12.256 ( PROT VAL 140 H ) 9.8045 ( PROT VAL 140 CA ) 12.256 ( PROT VAL 140 CB ) 9.8045 ( PROT VAL 140 CG1 ) 9.8045 ( PROT VAL 140 CG2 ) 9.8045 ( PROT VAL 140 C ) 12.256 ( PROT VAL 140 O ) 12.256 ( PROT LEU 141 N ) 12.256 ( PROT LEU 141 H ) 9.8045 ( PROT LEU 141 CA ) 12.256 ( PROT LEU 141 CB ) 9.8045 ( PROT LEU 141 CG ) 9.8045 ( PROT LEU 141 CD1 ) 9.8045 ( PROT LEU 141 CD2 ) 9.8045 ( PROT LEU 141 C ) 12.256 ( PROT LEU 141 O ) 12.256 ( PROT ILE 142 N ) 12.256 ( PROT ILE 142 H ) 9.8045 ( PROT ILE 142 CA ) 12.256 ( PROT ILE 142 CB ) 9.8045 ( PROT ILE 142 CG2 ) 9.8045 ( PROT ILE 142 CG1 ) 9.8045 ( PROT ILE 142 CD ) 9.8045 ( PROT ILE 142 C ) 12.256 ( PROT ILE 142 O ) 12.256 ( PROT ASN 143 N ) 12.256 ( PROT ASN 143 H ) 9.8045 ( PROT ASN 143 CA ) 12.256 ( PROT ASN 143 CB ) 9.8045 ( PROT ASN 143 CG ) 9.8045 ( PROT ASN 143 OD1 ) 9.8045 ( PROT ASN 143 ND2 ) 9.8045 ( PROT ASN 143 HD21 ) 9.8045 ( PROT ASN 143 HD22 ) 9.8045 ( PROT ASN 143 C ) 12.256 ( PROT ASN 143 O ) 12.256 ( PROT LYS 144 N ) 12.256 ( PROT LYS 144 H ) 9.8045 ( PROT LYS 144 CA ) 12.256 ( PROT LYS 144 CB ) 9.8045 ( PROT LYS 144 CG ) 9.8045 ( PROT LYS 144 CD ) 9.8045 ( PROT LYS 144 CE ) 9.8045 ( PROT LYS 144 NZ ) 9.8045 ( PROT LYS 144 HZ1 ) 9.8045 ( PROT LYS 144 HZ2 ) 9.8045 ( PROT LYS 144 HZ3 ) 9.8045 ( PROT LYS 144 C ) 12.256 ( PROT LYS 144 O ) 12.256 ( PROT ASP 145 N ) 12.256 ( PROT ASP 145 H ) 9.8045 ( PROT ASP 145 CA ) 12.256 ( PROT ASP 145 CB ) 9.8045 ( PROT ASP 145 CG ) 9.8045 ( PROT ASP 145 OD1 ) 9.8045 ( PROT ASP 145 OD2 ) 9.8045 ( PROT ASP 145 C ) 12.256 ( PROT ASP 145 O ) 12.256 ( PROT ILE 146 N ) 12.256 ( PROT ILE 146 H ) 9.8045 ( PROT ILE 146 CA ) 12.256 ( PROT ILE 146 CB ) 9.8045 ( PROT ILE 146 CG2 ) 9.8045 ( PROT ILE 146 CG1 ) 9.8045 ( PROT ILE 146 CD ) 9.8045 ( PROT ILE 146 C ) 12.256 ( PROT ILE 146 O ) 12.256 ( PROT ARG 147 N ) 12.256 ( PROT ARG 147 H ) 9.8045 ( PROT ARG 147 CA ) 12.256 ( PROT ARG 147 CB ) 9.8045 ( PROT ARG 147 CG ) 9.8045 ( PROT ARG 147 CD ) 9.8045 ( PROT ARG 147 NE ) 9.8045 ( PROT ARG 147 HE ) 9.8045 ( PROT ARG 147 CZ ) 9.8045 ( PROT ARG 147 NH1 ) 9.8045 ( PROT ARG 147 HH11 ) 9.8045 ( PROT ARG 147 HH12 ) 9.8045 ( PROT ARG 147 NH2 ) 9.8045 ( PROT ARG 147 HH21 ) 9.8045 ( PROT ARG 147 HH22 ) 9.8045 ( PROT ARG 147 C ) 12.256 ( PROT ARG 147 O ) 12.256 ( PROT CYS 148 N ) 12.256 ( PROT CYS 148 H ) 9.8045 ( PROT CYS 148 CA ) 12.256 ( PROT CYS 148 CB ) 9.8045 ( PROT CYS 148 SG ) 9.8045 ( PROT CYS 148 C ) 12.256 ( PROT CYS 148 O ) 12.256 ( PROT LYS 149 N ) 12.256 ( PROT LYS 149 H ) 9.8045 ( PROT LYS 149 CA ) 12.256 ( PROT LYS 149 CB ) 9.8045 ( PROT LYS 149 CG ) 9.8045 ( PROT LYS 149 CD ) 9.8045 ( PROT LYS 149 CE ) 9.8045 ( PROT LYS 149 NZ ) 9.8045 ( PROT LYS 149 HZ1 ) 9.8045 ( PROT LYS 149 HZ2 ) 9.8045 ( PROT LYS 149 HZ3 ) 9.8045 ( PROT LYS 149 C ) 12.256 ( PROT LYS 149 O ) 12.256 ( PROT ASP 150 N ) 12.256 ( PROT ASP 150 H ) 9.8045 ( PROT ASP 150 CA ) 12.256 ( PROT ASP 150 CB ) 9.8045 ( PROT ASP 150 CG ) 9.8045 ( PROT ASP 150 OD1 ) 9.8045 ( PROT ASP 150 OD2 ) 9.8045 ( PROT ASP 150 C ) 12.256 ( PROT ASP 150 O ) 12.256 ( PROT ASP 151 N ) 12.256 ( PROT ASP 151 H ) 9.8045 ( PROT ASP 151 CA ) 12.256 ( PROT ASP 151 CB ) 9.8045 ( PROT ASP 151 CG ) 9.8045 ( PROT ASP 151 OD1 ) 9.8045 ( PROT ASP 151 OD2 ) 9.8045 ( PROT ASP 151 C ) 12.256 ( PROT ASP 151 O ) 12.256 ( PROT GLU 152 N ) 12.256 ( PROT GLU 152 H ) 9.8045 ( PROT GLU 152 CA ) 12.256 ( PROT GLU 152 CB ) 9.8045 ( PROT GLU 152 CG ) 9.8045 ( PROT GLU 152 CD ) 9.8045 ( PROT GLU 152 OE1 ) 9.8045 ( PROT GLU 152 OE2 ) 9.8045 ( PROT GLU 152 C ) 12.256 ( PROT GLU 152 O ) 12.256 ( PROT PHE 153 N ) 12.256 ( PROT PHE 153 H ) 9.8045 ( PROT PHE 153 CA ) 12.256 ( PROT PHE 153 CB ) 9.8045 ( PROT PHE 153 CG ) 9.8045 ( PROT PHE 153 CD1 ) 9.8045 ( PROT PHE 153 CD2 ) 9.8045 ( PROT PHE 153 CE1 ) 9.8045 ( PROT PHE 153 CE2 ) 9.8045 ( PROT PHE 153 CZ ) 9.8045 ( PROT PHE 153 C ) 12.256 ( PROT PHE 153 O ) 12.256 ( PROT THR 154 N ) 12.256 ( PROT THR 154 H ) 9.8045 ( PROT THR 154 CA ) 12.256 ( PROT THR 154 CB ) 9.8045 ( PROT THR 154 OG1 ) 9.8045 ( PROT THR 154 HG1 ) 9.8045 ( PROT THR 154 CG2 ) 9.8045 ( PROT THR 154 C ) 12.256 ( PROT THR 154 O ) 12.256 ( PROT HIS 155 N ) 12.256 ( PROT HIS 155 H ) 9.8045 ( PROT HIS 155 CA ) 12.256 ( PROT HIS 155 CB ) 9.8045 ( PROT HIS 155 CG ) 9.8045 ( PROT HIS 155 ND1 ) 9.8045 ( PROT HIS 155 HD1 ) 9.8045 ( PROT HIS 155 CD2 ) 9.8045 ( PROT HIS 155 NE2 ) 9.8045 ( PROT HIS 155 CE1 ) 9.8045 ( PROT HIS 155 C ) 12.256 ( PROT HIS 155 O ) 12.256 ( PROT LEU 156 N ) 12.256 ( PROT LEU 156 H ) 9.8045 ( PROT LEU 156 CA ) 12.256 ( PROT LEU 156 CB ) 9.8045 ( PROT LEU 156 CG ) 9.8045 ( PROT LEU 156 CD1 ) 9.8045 ( PROT LEU 156 CD2 ) 9.8045 ( PROT LEU 156 C ) 12.256 ( PROT LEU 156 O ) 12.256 ( PROT TYR 157 N ) 12.256 ( PROT TYR 157 H ) 9.8045 ( PROT TYR 157 CA ) 12.256 ( PROT TYR 157 CB ) 9.8045 ( PROT TYR 157 CG ) 9.8045 ( PROT TYR 157 CD1 ) 9.8045 ( PROT TYR 157 CE1 ) 9.8045 ( PROT TYR 157 CD2 ) 9.8045 ( PROT TYR 157 CE2 ) 9.8045 ( PROT TYR 157 CZ ) 9.8045 ( PROT TYR 157 OH ) 9.8045 ( PROT TYR 157 HH ) 9.8045 ( PROT TYR 157 C ) 12.256 ( PROT TYR 157 O ) 12.256 ( PROT THR 158 N ) 12.256 ( PROT THR 158 H ) 9.8045 ( PROT THR 158 CA ) 12.256 ( PROT THR 158 CB ) 9.8045 ( PROT THR 158 OG1 ) 9.8045 ( PROT THR 158 HG1 ) 9.8045 ( PROT THR 158 CG2 ) 9.8045 ( PROT THR 158 C ) 12.256 ( PROT THR 158 O ) 12.256 ( PROT LEU 159 N ) 12.256 ( PROT LEU 159 H ) 9.8045 ( PROT LEU 159 CA ) 12.256 ( PROT LEU 159 CB ) 9.8045 ( PROT LEU 159 CG ) 9.8045 ( PROT LEU 159 CD1 ) 9.8045 ( PROT LEU 159 CD2 ) 9.8045 ( PROT LEU 159 C ) 12.256 ( PROT LEU 159 O ) 12.256 ( PROT ILE 160 N ) 12.256 ( PROT ILE 160 H ) 9.8045 ( PROT ILE 160 CA ) 12.256 ( PROT ILE 160 CB ) 9.8045 ( PROT ILE 160 CG2 ) 9.8045 ( PROT ILE 160 CG1 ) 9.8045 ( PROT ILE 160 CD ) 9.8045 ( PROT ILE 160 C ) 12.256 ( PROT ILE 160 O ) 12.256 ( PROT VAL 161 N ) 12.256 ( PROT VAL 161 H ) 9.8045 ( PROT VAL 161 CA ) 12.256 ( PROT VAL 161 CB ) 9.8045 ( PROT VAL 161 CG1 ) 9.8045 ( PROT VAL 161 CG2 ) 9.8045 ( PROT VAL 161 C ) 12.256 ( PROT VAL 161 O ) 12.256 ( PROT ARG 162 N ) 12.256 ( PROT ARG 162 H ) 9.8045 ( PROT ARG 162 CA ) 12.256 ( PROT ARG 162 CB ) 9.8045 ( PROT ARG 162 CG ) 9.8045 ( PROT ARG 162 CD ) 9.8045 ( PROT ARG 162 NE ) 9.8045 ( PROT ARG 162 HE ) 9.8045 ( PROT ARG 162 CZ ) 9.8045 ( PROT ARG 162 NH1 ) 9.8045 ( PROT ARG 162 HH11 ) 9.8045 ( PROT ARG 162 HH12 ) 9.8045 ( PROT ARG 162 NH2 ) 9.8045 ( PROT ARG 162 HH21 ) 9.8045 ( PROT ARG 162 HH22 ) 9.8045 ( PROT ARG 162 C ) 12.256 ( PROT ARG 162 O ) 12.256 ( PROT PRO 163 N ) 12.256 ( PROT PRO 163 CD ) 9.8045 ( PROT PRO 163 CA ) 12.256 ( PROT PRO 163 CB ) 9.8045 ( PROT PRO 163 CG ) 9.8045 ( PROT PRO 163 C ) 12.256 ( PROT PRO 163 O ) 12.256 ( PROT ASP 164 N ) 12.256 ( PROT ASP 164 H ) 9.8045 ( PROT ASP 164 CA ) 12.256 ( PROT ASP 164 CB ) 9.8045 ( PROT ASP 164 CG ) 9.8045 ( PROT ASP 164 OD1 ) 9.8045 ( PROT ASP 164 OD2 ) 9.8045 ( PROT ASP 164 C ) 12.256 ( PROT ASP 164 O ) 12.256 ( PROT ASN 165 N ) 12.256 ( PROT ASN 165 H ) 9.8045 ( PROT ASN 165 CA ) 12.256 ( PROT ASN 165 CB ) 9.8045 ( PROT ASN 165 CG ) 9.8045 ( PROT ASN 165 OD1 ) 9.8045 ( PROT ASN 165 ND2 ) 9.8045 ( PROT ASN 165 HD21 ) 9.8045 ( PROT ASN 165 HD22 ) 9.8045 ( PROT ASN 165 C ) 12.256 ( PROT ASN 165 O ) 12.256 ( PROT THR 166 N ) 12.256 ( PROT THR 166 H ) 9.8045 ( PROT THR 166 CA ) 12.256 ( PROT THR 166 CB ) 9.8045 ( PROT THR 166 OG1 ) 9.8045 ( PROT THR 166 HG1 ) 9.8045 ( PROT THR 166 CG2 ) 9.8045 ( PROT THR 166 C ) 12.256 ( PROT THR 166 O ) 12.256 ( PROT TYR 167 N ) 12.256 ( PROT TYR 167 H ) 9.8045 ( PROT TYR 167 CA ) 12.256 ( PROT TYR 167 CB ) 9.8045 ( PROT TYR 167 CG ) 9.8045 ( PROT TYR 167 CD1 ) 9.8045 ( PROT TYR 167 CE1 ) 9.8045 ( PROT TYR 167 CD2 ) 9.8045 ( PROT TYR 167 CE2 ) 9.8045 ( PROT TYR 167 CZ ) 9.8045 ( PROT TYR 167 OH ) 9.8045 ( PROT TYR 167 HH ) 9.8045 ( PROT TYR 167 C ) 12.256 ( PROT TYR 167 O ) 12.256 ( PROT GLU 168 N ) 12.256 ( PROT GLU 168 H ) 9.8045 ( PROT GLU 168 CA ) 12.256 ( PROT GLU 168 CB ) 9.8045 ( PROT GLU 168 CG ) 9.8045 ( PROT GLU 168 CD ) 9.8045 ( PROT GLU 168 OE1 ) 9.8045 ( PROT GLU 168 OE2 ) 9.8045 ( PROT GLU 168 C ) 12.256 ( PROT GLU 168 O ) 12.256 ( PROT VAL 169 N ) 12.256 ( PROT VAL 169 H ) 9.8045 ( PROT VAL 169 CA ) 12.256 ( PROT VAL 169 CB ) 9.8045 ( PROT VAL 169 CG1 ) 9.8045 ( PROT VAL 169 CG2 ) 9.8045 ( PROT VAL 169 C ) 12.256 ( PROT VAL 169 O ) 12.256 ( PROT LYS 170 N ) 12.256 ( PROT LYS 170 H ) 9.8045 ( PROT LYS 170 CA ) 12.256 ( PROT LYS 170 CB ) 9.8045 ( PROT LYS 170 CG ) 9.8045 ( PROT LYS 170 CD ) 9.8045 ( PROT LYS 170 CE ) 9.8045 ( PROT LYS 170 NZ ) 9.8045 ( PROT LYS 170 HZ1 ) 9.8045 ( PROT LYS 170 HZ2 ) 9.8045 ( PROT LYS 170 HZ3 ) 9.8045 ( PROT LYS 170 C ) 12.256 ( PROT LYS 170 O ) 12.256 ( PROT ILE 171 N ) 12.256 ( PROT ILE 171 H ) 9.8045 ( PROT ILE 171 CA ) 12.256 ( PROT ILE 171 CB ) 9.8045 ( PROT ILE 171 CG2 ) 9.8045 ( PROT ILE 171 CG1 ) 9.8045 ( PROT ILE 171 CD ) 9.8045 ( PROT ILE 171 C ) 12.256 ( PROT ILE 171 O ) 12.256 ( PROT ASP 172 N ) 12.256 ( PROT ASP 172 H ) 9.8045 ( PROT ASP 172 CA ) 12.256 ( PROT ASP 172 CB ) 9.8045 ( PROT ASP 172 CG ) 9.8045 ( PROT ASP 172 OD1 ) 9.8045 ( PROT ASP 172 OD2 ) 9.8045 ( PROT ASP 172 C ) 12.256 ( PROT ASP 172 O ) 12.256 ( PROT ASN 173 N ) 12.256 ( PROT ASN 173 H ) 9.8045 ( PROT ASN 173 CA ) 12.256 ( PROT ASN 173 CB ) 9.8045 ( PROT ASN 173 CG ) 9.8045 ( PROT ASN 173 OD1 ) 9.8045 ( PROT ASN 173 ND2 ) 9.8045 ( PROT ASN 173 HD21 ) 9.8045 ( PROT ASN 173 HD22 ) 9.8045 ( PROT ASN 173 C ) 12.256 ( PROT ASN 173 O ) 12.256 ( PROT SER 174 N ) 12.256 ( PROT SER 174 H ) 9.8045 ( PROT SER 174 CA ) 12.256 ( PROT SER 174 CB ) 9.8045 ( PROT SER 174 OG ) 9.8045 ( PROT SER 174 HG ) 9.8045 ( PROT SER 174 C ) 12.256 ( PROT SER 174 O ) 12.256 ( PROT GLN 175 N ) 12.256 ( PROT GLN 175 H ) 9.8045 ( PROT GLN 175 CA ) 12.256 ( PROT GLN 175 CB ) 9.8045 ( PROT GLN 175 CG ) 9.8045 ( PROT GLN 175 CD ) 9.8045 ( PROT GLN 175 OE1 ) 9.8045 ( PROT GLN 175 NE2 ) 9.8045 ( PROT GLN 175 HE21 ) 9.8045 ( PROT GLN 175 HE22 ) 9.8045 ( PROT GLN 175 C ) 12.256 ( PROT GLN 175 O ) 12.256 ( PROT VAL 176 N ) 12.256 ( PROT VAL 176 H ) 9.8045 ( PROT VAL 176 CA ) 12.256 ( PROT VAL 176 CB ) 9.8045 ( PROT VAL 176 CG1 ) 9.8045 ( PROT VAL 176 CG2 ) 9.8045 ( PROT VAL 176 C ) 12.256 ( PROT VAL 176 O ) 12.256 ( PROT GLU 177 N ) 12.256 ( PROT GLU 177 H ) 9.8045 ( PROT GLU 177 CA ) 12.256 ( PROT GLU 177 CB ) 9.8045 ( PROT GLU 177 CG ) 9.8045 ( PROT GLU 177 CD ) 9.8045 ( PROT GLU 177 OE1 ) 9.8045 ( PROT GLU 177 OE2 ) 9.8045 ( PROT GLU 177 C ) 12.256 ( PROT GLU 177 O ) 12.256 ( PROT SER 178 N ) 12.256 ( PROT SER 178 H ) 9.8045 ( PROT SER 178 CA ) 12.256 ( PROT SER 178 CB ) 9.8045 ( PROT SER 178 OG ) 9.8045 ( PROT SER 178 HG ) 9.8045 ( PROT SER 178 C ) 12.256 ( PROT SER 178 O ) 12.256 ( PROT GLY 179 N ) 12.256 ( PROT GLY 179 H ) 9.8045 ( PROT GLY 179 CA ) 12.256 ( PROT GLY 179 C ) 12.256 ( PROT GLY 179 O ) 12.256 ( PROT SER 180 N ) 12.256 ( PROT SER 180 H ) 9.8045 ( PROT SER 180 CA ) 12.256 ( PROT SER 180 CB ) 9.8045 ( PROT SER 180 OG ) 9.8045 ( PROT SER 180 HG ) 9.8045 ( PROT SER 180 C ) 12.256 ( PROT SER 180 O ) 12.256 ( PROT LEU 181 N ) 12.256 ( PROT LEU 181 H ) 9.8045 ( PROT LEU 181 CA ) 12.256 ( PROT LEU 181 CB ) 9.8045 ( PROT LEU 181 CG ) 9.8045 ( PROT LEU 181 CD1 ) 9.8045 ( PROT LEU 181 CD2 ) 9.8045 ( PROT LEU 181 C ) 12.256 ( PROT LEU 181 O ) 12.256 ( PROT GLU 182 N ) 12.256 ( PROT GLU 182 H ) 9.8045 ( PROT GLU 182 CA ) 12.256 ( PROT GLU 182 CB ) 9.8045 ( PROT GLU 182 CG ) 9.8045 ( PROT GLU 182 CD ) 9.8045 ( PROT GLU 182 OE1 ) 9.8045 ( PROT GLU 182 OE2 ) 9.8045 ( PROT GLU 182 C ) 12.256 ( PROT GLU 182 O ) 12.256 ( PROT ASP 183 N ) 12.256 ( PROT ASP 183 H ) 9.8045 ( PROT ASP 183 CA ) 12.256 ( PROT ASP 183 CB ) 9.8045 ( PROT ASP 183 CG ) 9.8045 ( PROT ASP 183 OD1 ) 9.8045 ( PROT ASP 183 OD2 ) 9.8045 ( PROT ASP 183 C ) 12.256 ( PROT ASP 183 O ) 12.256 ( PROT ASP 184 N ) 12.256 ( PROT ASP 184 H ) 9.8045 ( PROT ASP 184 CA ) 12.256 ( PROT ASP 184 CB ) 9.8045 ( PROT ASP 184 CG ) 9.8045 ( PROT ASP 184 OD1 ) 9.8045 ( PROT ASP 184 OD2 ) 9.8045 ( PROT ASP 184 C ) 12.256 ( PROT ASP 184 O ) 12.256 ( PROT TRP 185 N ) 12.256 ( PROT TRP 185 H ) 9.8045 ( PROT TRP 185 CA ) 12.256 ( PROT TRP 185 CB ) 9.8045 ( PROT TRP 185 CG ) 9.8045 ( PROT TRP 185 CD2 ) 9.8045 ( PROT TRP 185 CE2 ) 9.8045 ( PROT TRP 185 CE3 ) 9.8045 ( PROT TRP 185 CD1 ) 9.8045 ( PROT TRP 185 NE1 ) 9.8045 ( PROT TRP 185 HE1 ) 9.8045 ( PROT TRP 185 CZ2 ) 9.8045 ( PROT TRP 185 CZ3 ) 9.8045 ( PROT TRP 185 CH2 ) 9.8045 ( PROT TRP 185 C ) 12.256 ( PROT TRP 185 O ) 12.256 ( PROT ASP 186 N ) 12.256 ( PROT ASP 186 H ) 9.8045 ( PROT ASP 186 CA ) 12.256 ( PROT ASP 186 CB ) 9.8045 ( PROT ASP 186 CG ) 9.8045 ( PROT ASP 186 OD1 ) 9.8045 ( PROT ASP 186 OD2 ) 9.8045 ( PROT ASP 186 C ) 12.256 ( PROT ASP 186 O ) 12.256 ( PROT PHE 187 N ) 12.256 ( PROT PHE 187 H ) 9.8045 ( PROT PHE 187 CA ) 12.256 ( PROT PHE 187 CB ) 9.8045 ( PROT PHE 187 CG ) 9.8045 ( PROT PHE 187 CD1 ) 9.8045 ( PROT PHE 187 CD2 ) 9.8045 ( PROT PHE 187 CE1 ) 9.8045 ( PROT PHE 187 CE2 ) 9.8045 ( PROT PHE 187 CZ ) 9.8045 ( PROT PHE 187 C ) 12.256 ( PROT PHE 187 O ) 12.256 ( PROT PRO 188 N ) 12.256 ( PROT PRO 188 CD ) 9.8045 ( PROT PRO 188 CA ) 12.256 ( PROT PRO 188 CB ) 9.8045 ( PROT PRO 188 CG ) 9.8045 ( PROT PRO 188 C ) 12.256 ( PROT PRO 188 O ) 12.256 ( PROT SER 189 N ) 12.256 ( PROT SER 189 H ) 9.8045 ( PROT SER 189 CA ) 12.256 ( PROT SER 189 CB ) 9.8045 ( PROT SER 189 OG ) 9.8045 ( PROT SER 189 HG ) 9.8045 ( PROT SER 189 C ) 12.256 ( PROT SER 189 O ) 12.256 ( PROT ILE 190 N ) 12.256 ( PROT ILE 190 H ) 9.8045 ( PROT ILE 190 CA ) 12.256 ( PROT ILE 190 CB ) 9.8045 ( PROT ILE 190 CG2 ) 9.8045 ( PROT ILE 190 CG1 ) 9.8045 ( PROT ILE 190 CD ) 9.8045 ( PROT ILE 190 C ) 12.256 ( PROT ILE 190 O ) 12.256 ( PROT TYR 191 N ) 12.256 ( PROT TYR 191 H ) 9.8045 ( PROT TYR 191 CA ) 12.256 ( PROT TYR 191 CB ) 9.8045 ( PROT TYR 191 CG ) 9.8045 ( PROT TYR 191 CD1 ) 9.8045 ( PROT TYR 191 CE1 ) 9.8045 ( PROT TYR 191 CD2 ) 9.8045 ( PROT TYR 191 CE2 ) 9.8045 ( PROT TYR 191 CZ ) 9.8045 ( PROT TYR 191 OH ) 9.8045 ( PROT TYR 191 HH ) 9.8045 ( PROT TYR 191 C ) 12.256 ( PROT TYR 191 O ) 12.256 ( PROT ALA 192 N ) 12.256 ( PROT ALA 192 H ) 9.8045 ( PROT ALA 192 CA ) 12.256 ( PROT ALA 192 CB ) 9.8045 ( PROT ALA 192 C ) 12.256 ( PROT ALA 192 O ) 12.256 ( PROT TYR 193 N ) 12.256 ( PROT TYR 193 H ) 9.8045 ( PROT TYR 193 CA ) 12.256 ( PROT TYR 193 CB ) 9.8045 ( PROT TYR 193 CG ) 9.8045 ( PROT TYR 193 CD1 ) 9.8045 ( PROT TYR 193 CE1 ) 9.8045 ( PROT TYR 193 CD2 ) 9.8045 ( PROT TYR 193 CE2 ) 9.8045 ( PROT TYR 193 CZ ) 9.8045 ( PROT TYR 193 OH ) 9.8045 ( PROT TYR 193 HH ) 9.8045 ( PROT TYR 193 C ) 12.256 ( PROT TYR 193 O ) 12.256 ( PROT ASP 194 N ) 12.256 ( PROT ASP 194 H ) 9.8045 ( PROT ASP 194 CA ) 12.256 ( PROT ASP 194 CB ) 9.8045 ( PROT ASP 194 CG ) 9.8045 ( PROT ASP 194 OD1 ) 9.8045 ( PROT ASP 194 OD2 ) 9.8045 ( PROT ASP 194 C ) 12.256 ( PROT ASP 194 O ) 12.256 ( PROT ASN 195 N ) 12.256 ( PROT ASN 195 H ) 9.8045 ( PROT ASN 195 CA ) 12.256 ( PROT ASN 195 CB ) 9.8045 ( PROT ASN 195 CG ) 9.8045 ( PROT ASN 195 OD1 ) 9.8045 ( PROT ASN 195 ND2 ) 9.8045 ( PROT ASN 195 HD21 ) 9.8045 ( PROT ASN 195 HD22 ) 9.8045 ( PROT ASN 195 C ) 12.256 ( PROT ASN 195 O ) 12.256 ( PROT PHE 196 N ) 12.256 ( PROT PHE 196 H ) 9.8045 ( PROT PHE 196 CA ) 12.256 ( PROT PHE 196 CB ) 9.8045 ( PROT PHE 196 CG ) 9.8045 ( PROT PHE 196 CD1 ) 9.8045 ( PROT PHE 196 CD2 ) 9.8045 ( PROT PHE 196 CE1 ) 9.8045 ( PROT PHE 196 CE2 ) 9.8045 ( PROT PHE 196 CZ ) 9.8045 ( PROT PHE 196 C ) 12.256 ( PROT PHE 196 O ) 12.256 ( PROT GLY 197 N ) 12.256 ( PROT GLY 197 H ) 9.8045 ( PROT GLY 197 CA ) 12.256 ( PROT GLY 197 C ) 12.256 ( PROT GLY 197 O ) 12.256 ( PROT VAL 198 N ) 12.256 ( PROT VAL 198 H ) 9.8045 ( PROT VAL 198 CA ) 12.256 ( PROT VAL 198 CB ) 9.8045 ( PROT VAL 198 CG1 ) 9.8045 ( PROT VAL 198 CG2 ) 9.8045 ( PROT VAL 198 C ) 12.256 ( PROT VAL 198 O ) 12.256 ( PROT LEU 199 N ) 12.256 ( PROT LEU 199 H ) 9.8045 ( PROT LEU 199 CA ) 12.256 ( PROT LEU 199 CB ) 9.8045 ( PROT LEU 199 CG ) 9.8045 ( PROT LEU 199 CD1 ) 9.8045 ( PROT LEU 199 CD2 ) 9.8045 ( PROT LEU 199 C ) 12.256 ( PROT LEU 199 O ) 12.256 ( PROT GLY 200 N ) 12.256 ( PROT GLY 200 H ) 9.8045 ( PROT GLY 200 CA ) 12.256 ( PROT GLY 200 C ) 12.256 ( PROT GLY 200 O ) 12.256 ( PROT LEU 201 N ) 12.256 ( PROT LEU 201 H ) 9.8045 ( PROT LEU 201 CA ) 12.256 ( PROT LEU 201 CB ) 9.8045 ( PROT LEU 201 CG ) 9.8045 ( PROT LEU 201 CD1 ) 9.8045 ( PROT LEU 201 CD2 ) 9.8045 ( PROT LEU 201 C ) 12.256 ( PROT LEU 201 O ) 12.256 ( PROT ASP 202 N ) 12.256 ( PROT ASP 202 H ) 9.8045 ( PROT ASP 202 CA ) 12.256 ( PROT ASP 202 CB ) 9.8045 ( PROT ASP 202 CG ) 9.8045 ( PROT ASP 202 OD1 ) 9.8045 ( PROT ASP 202 OD2 ) 9.8045 ( PROT ASP 202 C ) 12.256 ( PROT ASP 202 O ) 12.256 ( PROT LEU 203 N ) 12.256 ( PROT LEU 203 H ) 9.8045 ( PROT LEU 203 CA ) 12.256 ( PROT LEU 203 CB ) 9.8045 ( PROT LEU 203 CG ) 9.8045 ( PROT LEU 203 CD1 ) 9.8045 ( PROT LEU 203 CD2 ) 9.8045 ( PROT LEU 203 C ) 12.256 ( PROT LEU 203 O ) 12.256 ( PROT TRP 204 N ) 12.256 ( PROT TRP 204 H ) 9.8045 ( PROT TRP 204 CA ) 12.256 ( PROT TRP 204 CB ) 9.8045 ( PROT TRP 204 CG ) 9.8045 ( PROT TRP 204 CD2 ) 9.8045 ( PROT TRP 204 CE2 ) 9.8045 ( PROT TRP 204 CE3 ) 9.8045 ( PROT TRP 204 CD1 ) 9.8045 ( PROT TRP 204 NE1 ) 9.8045 ( PROT TRP 204 HE1 ) 9.8045 ( PROT TRP 204 CZ2 ) 9.8045 ( PROT TRP 204 CZ3 ) 9.8045 ( PROT TRP 204 CH2 ) 9.8045 ( PROT TRP 204 C ) 12.256 ( PROT TRP 204 O ) 12.256 ( PROT GLN 205 N ) 12.256 ( PROT GLN 205 H ) 9.8045 ( PROT GLN 205 CA ) 12.256 ( PROT GLN 205 CB ) 9.8045 ( PROT GLN 205 CG ) 9.8045 ( PROT GLN 205 CD ) 9.8045 ( PROT GLN 205 OE1 ) 9.8045 ( PROT GLN 205 NE2 ) 9.8045 ( PROT GLN 205 HE21 ) 9.8045 ( PROT GLN 205 HE22 ) 9.8045 ( PROT GLN 205 C ) 12.256 ( PROT GLN 205 O ) 12.256 ( PROT VAL 206 N ) 12.256 ( PROT VAL 206 H ) 9.8045 ( PROT VAL 206 CA ) 12.256 ( PROT VAL 206 CB ) 9.8045 ( PROT VAL 206 CG1 ) 9.8045 ( PROT VAL 206 CG2 ) 9.8045 ( PROT VAL 206 C ) 12.256 ( PROT VAL 206 O ) 12.256 ( PROT LYS 207 N ) 12.256 ( PROT LYS 207 H ) 9.8045 ( PROT LYS 207 CA ) 12.256 ( PROT LYS 207 CB ) 9.8045 ( PROT LYS 207 CG ) 9.8045 ( PROT LYS 207 CD ) 9.8045 ( PROT LYS 207 CE ) 9.8045 ( PROT LYS 207 NZ ) 9.8045 ( PROT LYS 207 HZ1 ) 9.8045 ( PROT LYS 207 HZ2 ) 9.8045 ( PROT LYS 207 HZ3 ) 9.8045 ( PROT LYS 207 C ) 12.256 ( PROT LYS 207 O ) 12.256 ( PROT SER 208 N ) 12.256 ( PROT SER 208 H ) 9.8045 ( PROT SER 208 CA ) 12.256 ( PROT SER 208 CB ) 9.8045 ( PROT SER 208 OG ) 9.8045 ( PROT SER 208 HG ) 9.8045 ( PROT SER 208 C ) 12.256 ( PROT SER 208 O ) 12.256 ( PROT GLY 209 N ) 12.256 ( PROT GLY 209 H ) 9.8045 ( PROT GLY 209 CA ) 12.256 ( PROT GLY 209 C ) 12.256 ( PROT GLY 209 O ) 12.256 ( PROT THR 210 N ) 12.256 ( PROT THR 210 H ) 9.8045 ( PROT THR 210 CA ) 12.256 ( PROT THR 210 CB ) 9.8045 ( PROT THR 210 OG1 ) 9.8045 ( PROT THR 210 HG1 ) 9.8045 ( PROT THR 210 CG2 ) 9.8045 ( PROT THR 210 C ) 12.256 ( PROT THR 210 O ) 12.256 ( PROT ILE 211 N ) 12.256 ( PROT ILE 211 H ) 9.8045 ( PROT ILE 211 CA ) 12.256 ( PROT ILE 211 CB ) 9.8045 ( PROT ILE 211 CG2 ) 9.8045 ( PROT ILE 211 CG1 ) 9.8045 ( PROT ILE 211 CD ) 9.8045 ( PROT ILE 211 C ) 12.256 ( PROT ILE 211 O ) 12.256 ( PROT PHE 212 N ) 12.256 ( PROT PHE 212 H ) 9.8045 ( PROT PHE 212 CA ) 12.256 ( PROT PHE 212 CB ) 9.8045 ( PROT PHE 212 CG ) 9.8045 ( PROT PHE 212 CD1 ) 9.8045 ( PROT PHE 212 CD2 ) 9.8045 ( PROT PHE 212 CE1 ) 9.8045 ( PROT PHE 212 CE2 ) 9.8045 ( PROT PHE 212 CZ ) 9.8045 ( PROT PHE 212 C ) 12.256 ( PROT PHE 212 O ) 12.256 ( PROT ASP 213 N ) 12.256 ( PROT ASP 213 H ) 9.8045 ( PROT ASP 213 CA ) 12.256 ( PROT ASP 213 CB ) 9.8045 ( PROT ASP 213 CG ) 9.8045 ( PROT ASP 213 OD1 ) 9.8045 ( PROT ASP 213 OD2 ) 9.8045 ( PROT ASP 213 C ) 12.256 ( PROT ASP 213 O ) 12.256 ( PROT ASN 214 N ) 12.256 ( PROT ASN 214 H ) 9.8045 ( PROT ASN 214 CA ) 12.256 ( PROT ASN 214 CB ) 9.8045 ( PROT ASN 214 CG ) 9.8045 ( PROT ASN 214 OD1 ) 9.8045 ( PROT ASN 214 ND2 ) 9.8045 ( PROT ASN 214 HD21 ) 9.8045 ( PROT ASN 214 HD22 ) 9.8045 ( PROT ASN 214 C ) 12.256 ( PROT ASN 214 O ) 12.256 ( PROT PHE 215 N ) 12.256 ( PROT PHE 215 H ) 9.8045 ( PROT PHE 215 CA ) 12.256 ( PROT PHE 215 CB ) 9.8045 ( PROT PHE 215 CG ) 9.8045 ( PROT PHE 215 CD1 ) 9.8045 ( PROT PHE 215 CD2 ) 9.8045 ( PROT PHE 215 CE1 ) 9.8045 ( PROT PHE 215 CE2 ) 9.8045 ( PROT PHE 215 CZ ) 9.8045 ( PROT PHE 215 C ) 12.256 ( PROT PHE 215 O ) 12.256 ( PROT LEU 216 N ) 12.256 ( PROT LEU 216 H ) 9.8045 ( PROT LEU 216 CA ) 12.256 ( PROT LEU 216 CB ) 9.8045 ( PROT LEU 216 CG ) 9.8045 ( PROT LEU 216 CD1 ) 9.8045 ( PROT LEU 216 CD2 ) 9.8045 ( PROT LEU 216 C ) 12.256 ( PROT LEU 216 O ) 12.256 ( PROT ILE 217 N ) 12.256 ( PROT ILE 217 H ) 9.8045 ( PROT ILE 217 CA ) 12.256 ( PROT ILE 217 CB ) 9.8045 ( PROT ILE 217 CG2 ) 9.8045 ( PROT ILE 217 CG1 ) 9.8045 ( PROT ILE 217 CD ) 9.8045 ( PROT ILE 217 C ) 12.256 ( PROT ILE 217 O ) 12.256 ( PROT THR 218 N ) 12.256 ( PROT THR 218 H ) 9.8045 ( PROT THR 218 CA ) 12.256 ( PROT THR 218 CB ) 9.8045 ( PROT THR 218 OG1 ) 9.8045 ( PROT THR 218 HG1 ) 9.8045 ( PROT THR 218 CG2 ) 9.8045 ( PROT THR 218 C ) 12.256 ( PROT THR 218 O ) 12.256 ( PROT ASN 219 N ) 12.256 ( PROT ASN 219 H ) 9.8045 ( PROT ASN 219 CA ) 12.256 ( PROT ASN 219 CB ) 9.8045 ( PROT ASN 219 CG ) 9.8045 ( PROT ASN 219 OD1 ) 9.8045 ( PROT ASN 219 ND2 ) 9.8045 ( PROT ASN 219 HD21 ) 9.8045 ( PROT ASN 219 HD22 ) 9.8045 ( PROT ASN 219 C ) 12.256 ( PROT ASN 219 O ) 12.256 ( PROT ASP 220 N ) 12.256 ( PROT ASP 220 H ) 9.8045 ( PROT ASP 220 CA ) 12.256 ( PROT ASP 220 CB ) 9.8045 ( PROT ASP 220 CG ) 9.8045 ( PROT ASP 220 OD1 ) 9.8045 ( PROT ASP 220 OD2 ) 9.8045 ( PROT ASP 220 C ) 12.256 ( PROT ASP 220 O ) 12.256 ( PROT GLU 221 N ) 12.256 ( PROT GLU 221 H ) 9.8045 ( PROT GLU 221 CA ) 12.256 ( PROT GLU 221 CB ) 9.8045 ( PROT GLU 221 CG ) 9.8045 ( PROT GLU 221 CD ) 9.8045 ( PROT GLU 221 OE1 ) 9.8045 ( PROT GLU 221 OE2 ) 9.8045 ( PROT GLU 221 C ) 12.256 ( PROT GLU 221 O ) 12.256 ( PROT ALA 222 N ) 12.256 ( PROT ALA 222 H ) 9.8045 ( PROT ALA 222 CA ) 12.256 ( PROT ALA 222 CB ) 9.8045 ( PROT ALA 222 C ) 12.256 ( PROT ALA 222 O ) 12.256 ( PROT TYR 223 N ) 12.256 ( PROT TYR 223 H ) 9.8045 ( PROT TYR 223 CA ) 12.256 ( PROT TYR 223 CB ) 9.8045 ( PROT TYR 223 CG ) 9.8045 ( PROT TYR 223 CD1 ) 9.8045 ( PROT TYR 223 CE1 ) 9.8045 ( PROT TYR 223 CD2 ) 9.8045 ( PROT TYR 223 CE2 ) 9.8045 ( PROT TYR 223 CZ ) 9.8045 ( PROT TYR 223 OH ) 9.8045 ( PROT TYR 223 HH ) 9.8045 ( PROT TYR 223 C ) 12.256 ( PROT TYR 223 O ) 12.256 ( PROT ALA 224 N ) 12.256 ( PROT ALA 224 H ) 9.8045 ( PROT ALA 224 CA ) 12.256 ( PROT ALA 224 CB ) 9.8045 ( PROT ALA 224 C ) 12.256 ( PROT ALA 224 O ) 12.256 ( PROT GLU 225 N ) 12.256 ( PROT GLU 225 H ) 9.8045 ( PROT GLU 225 CA ) 12.256 ( PROT GLU 225 CB ) 9.8045 ( PROT GLU 225 CG ) 9.8045 ( PROT GLU 225 CD ) 9.8045 ( PROT GLU 225 OE1 ) 9.8045 ( PROT GLU 225 OE2 ) 9.8045 ( PROT GLU 225 C ) 12.256 ( PROT GLU 225 O ) 12.256 ( PROT GLU 226 N ) 12.256 ( PROT GLU 226 H ) 9.8045 ( PROT GLU 226 CA ) 12.256 ( PROT GLU 226 CB ) 9.8045 ( PROT GLU 226 CG ) 9.8045 ( PROT GLU 226 CD ) 9.8045 ( PROT GLU 226 OE1 ) 9.8045 ( PROT GLU 226 OE2 ) 9.8045 ( PROT GLU 226 C ) 12.256 ( PROT GLU 226 O ) 12.256 ( PROT PHE 227 N ) 12.256 ( PROT PHE 227 H ) 9.8045 ( PROT PHE 227 CA ) 12.256 ( PROT PHE 227 CB ) 9.8045 ( PROT PHE 227 CG ) 9.8045 ( PROT PHE 227 CD1 ) 9.8045 ( PROT PHE 227 CD2 ) 9.8045 ( PROT PHE 227 CE1 ) 9.8045 ( PROT PHE 227 CE2 ) 9.8045 ( PROT PHE 227 CZ ) 9.8045 ( PROT PHE 227 C ) 12.256 ( PROT PHE 227 O ) 12.256 ( PROT GLY 228 N ) 12.256 ( PROT GLY 228 H ) 9.8045 ( PROT GLY 228 CA ) 12.256 ( PROT GLY 228 C ) 12.256 ( PROT GLY 228 O ) 12.256 ( PROT ASN 229 N ) 12.256 ( PROT ASN 229 H ) 9.8045 ( PROT ASN 229 CA ) 12.256 ( PROT ASN 229 CB ) 9.8045 ( PROT ASN 229 CG ) 9.8045 ( PROT ASN 229 OD1 ) 9.8045 ( PROT ASN 229 ND2 ) 9.8045 ( PROT ASN 229 HD21 ) 9.8045 ( PROT ASN 229 HD22 ) 9.8045 ( PROT ASN 229 C ) 12.256 ( PROT ASN 229 O ) 12.256 ( PROT GLU 230 N ) 12.256 ( PROT GLU 230 H ) 9.8045 ( PROT GLU 230 CA ) 12.256 ( PROT GLU 230 CB ) 9.8045 ( PROT GLU 230 CG ) 9.8045 ( PROT GLU 230 CD ) 9.8045 ( PROT GLU 230 OE1 ) 9.8045 ( PROT GLU 230 OE2 ) 9.8045 ( PROT GLU 230 C ) 12.256 ( PROT GLU 230 O ) 12.256 ( PROT THR 231 N ) 12.256 ( PROT THR 231 H ) 9.8045 ( PROT THR 231 CA ) 12.256 ( PROT THR 231 CB ) 9.8045 ( PROT THR 231 OG1 ) 9.8045 ( PROT THR 231 HG1 ) 9.8045 ( PROT THR 231 CG2 ) 9.8045 ( PROT THR 231 C ) 12.256 ( PROT THR 231 O ) 12.256 ( PROT TRP 232 N ) 12.256 ( PROT TRP 232 H ) 9.8045 ( PROT TRP 232 CA ) 12.256 ( PROT TRP 232 CB ) 9.8045 ( PROT TRP 232 CG ) 9.8045 ( PROT TRP 232 CD2 ) 9.8045 ( PROT TRP 232 CE2 ) 9.8045 ( PROT TRP 232 CE3 ) 9.8045 ( PROT TRP 232 CD1 ) 9.8045 ( PROT TRP 232 NE1 ) 9.8045 ( PROT TRP 232 HE1 ) 9.8045 ( PROT TRP 232 CZ2 ) 9.8045 ( PROT TRP 232 CZ3 ) 9.8045 ( PROT TRP 232 CH2 ) 9.8045 ( PROT TRP 232 C ) 12.256 ( PROT TRP 232 O ) 12.256 ( PROT GLY 233 N ) 12.256 ( PROT GLY 233 H ) 9.8045 ( PROT GLY 233 CA ) 12.256 ( PROT GLY 233 C ) 12.256 ( PROT GLY 233 O ) 12.256 ( PROT VAL 234 N ) 12.256 ( PROT VAL 234 H ) 9.8045 ( PROT VAL 234 CA ) 12.256 ( PROT VAL 234 CB ) 9.8045 ( PROT VAL 234 CG1 ) 9.8045 ( PROT VAL 234 CG2 ) 9.8045 ( PROT VAL 234 C ) 12.256 ( PROT VAL 234 O ) 12.256 ( PROT THR 235 N ) 12.256 ( PROT THR 235 H ) 9.8045 ( PROT THR 235 CA ) 12.256 ( PROT THR 235 CB ) 9.8045 ( PROT THR 235 OG1 ) 9.8045 ( PROT THR 235 HG1 ) 9.8045 ( PROT THR 235 CG2 ) 9.8045 ( PROT THR 235 C ) 12.256 ( PROT THR 235 O ) 12.256 ( PROT LYS 236 N ) 12.256 ( PROT LYS 236 H ) 9.8045 ( PROT LYS 236 CA ) 12.256 ( PROT LYS 236 CB ) 9.8045 ( PROT LYS 236 CG ) 9.8045 ( PROT LYS 236 CD ) 9.8045 ( PROT LYS 236 CE ) 9.8045 ( PROT LYS 236 NZ ) 9.8045 ( PROT LYS 236 HZ1 ) 9.8045 ( PROT LYS 236 HZ2 ) 9.8045 ( PROT LYS 236 HZ3 ) 9.8045 ( PROT LYS 236 C ) 12.256 ( PROT LYS 236 O ) 12.256 ( PROT ALA 237 N ) 12.256 ( PROT ALA 237 H ) 9.8045 ( PROT ALA 237 CA ) 12.256 ( PROT ALA 237 CB ) 9.8045 ( PROT ALA 237 C ) 12.256 ( PROT ALA 237 O ) 12.256 ( PROT ALA 238 N ) 12.256 ( PROT ALA 238 H ) 9.8045 ( PROT ALA 238 CA ) 12.256 ( PROT ALA 238 CB ) 9.8045 ( PROT ALA 238 C ) 12.256 ( PROT ALA 238 O ) 12.256 ( PROT GLU 239 N ) 12.256 ( PROT GLU 239 H ) 9.8045 ( PROT GLU 239 CA ) 12.256 ( PROT GLU 239 CB ) 9.8045 ( PROT GLU 239 CG ) 9.8045 ( PROT GLU 239 CD ) 9.8045 ( PROT GLU 239 OE1 ) 9.8045 ( PROT GLU 239 OE2 ) 9.8045 ( PROT GLU 239 C ) 12.256 ( PROT GLU 239 O ) 12.256 ( PROT LYS 240 N ) 12.256 ( PROT LYS 240 H ) 9.8045 ( PROT LYS 240 CA ) 12.256 ( PROT LYS 240 CB ) 9.8045 ( PROT LYS 240 CG ) 9.8045 ( PROT LYS 240 CD ) 9.8045 ( PROT LYS 240 CE ) 9.8045 ( PROT LYS 240 NZ ) 9.8045 ( PROT LYS 240 HZ1 ) 9.8045 ( PROT LYS 240 HZ2 ) 9.8045 ( PROT LYS 240 HZ3 ) 9.8045 ( PROT LYS 240 C ) 12.256 ( PROT LYS 240 O ) 12.256 ( PROT GLN 241 N ) 12.256 ( PROT GLN 241 H ) 9.8045 ( PROT GLN 241 CA ) 12.256 ( PROT GLN 241 CB ) 9.8045 ( PROT GLN 241 CG ) 9.8045 ( PROT GLN 241 CD ) 9.8045 ( PROT GLN 241 OE1 ) 9.8045 ( PROT GLN 241 NE2 ) 9.8045 ( PROT GLN 241 HE21 ) 9.8045 ( PROT GLN 241 HE22 ) 9.8045 ( PROT GLN 241 C ) 12.256 ( PROT GLN 241 O ) 12.256 ( PROT MET 242 N ) 12.256 ( PROT MET 242 H ) 9.8045 ( PROT MET 242 CA ) 12.256 ( PROT MET 242 CB ) 9.8045 ( PROT MET 242 CG ) 9.8045 ( PROT MET 242 SD ) 9.8045 ( PROT MET 242 CE ) 9.8045 ( PROT MET 242 C ) 12.256 ( PROT MET 242 O ) 12.256 ( PROT LYS 243 N ) 12.256 ( PROT LYS 243 H ) 9.8045 ( PROT LYS 243 CA ) 12.256 ( PROT LYS 243 CB ) 9.8045 ( PROT LYS 243 CG ) 9.8045 ( PROT LYS 243 CD ) 9.8045 ( PROT LYS 243 CE ) 9.8045 ( PROT LYS 243 NZ ) 9.8045 ( PROT LYS 243 HZ1 ) 9.8045 ( PROT LYS 243 HZ2 ) 9.8045 ( PROT LYS 243 HZ3 ) 9.8045 ( PROT LYS 243 C ) 12.256 ( PROT LYS 243 O ) 12.256 ( PROT ASP 244 N ) 12.256 ( PROT ASP 244 H ) 9.8045 ( PROT ASP 244 CA ) 12.256 ( PROT ASP 244 CB ) 9.8045 ( PROT ASP 244 CG ) 9.8045 ( PROT ASP 244 OD1 ) 9.8045 ( PROT ASP 244 OD2 ) 9.8045 ( PROT ASP 244 C ) 12.256 ( PROT ASP 244 O ) 12.256 ( PROT LYS 245 N ) 12.256 ( PROT LYS 245 H ) 9.8045 ( PROT LYS 245 CA ) 12.256 ( PROT LYS 245 CB ) 9.8045 ( PROT LYS 245 CG ) 9.8045 ( PROT LYS 245 CD ) 9.8045 ( PROT LYS 245 CE ) 9.8045 ( PROT LYS 245 NZ ) 9.8045 ( PROT LYS 245 HZ1 ) 9.8045 ( PROT LYS 245 HZ2 ) 9.8045 ( PROT LYS 245 HZ3 ) 9.8045 ( PROT LYS 245 C ) 12.256 ( PROT LYS 245 O ) 12.256 ( PROT GLN 246 N ) 12.256 ( PROT GLN 246 H ) 9.8045 ( PROT GLN 246 CA ) 12.256 ( PROT GLN 246 CB ) 9.8045 ( PROT GLN 246 CG ) 9.8045 ( PROT GLN 246 CD ) 9.8045 ( PROT GLN 246 OE1 ) 9.8045 ( PROT GLN 246 NE2 ) 9.8045 ( PROT GLN 246 HE21 ) 9.8045 ( PROT GLN 246 HE22 ) 9.8045 ( PROT GLN 246 C ) 12.256 ( PROT GLN 246 O ) 12.256 ( PROT ASP 247 N ) 12.256 ( PROT ASP 247 H ) 9.8045 ( PROT ASP 247 CA ) 12.256 ( PROT ASP 247 CB ) 9.8045 ( PROT ASP 247 CG ) 9.8045 ( PROT ASP 247 OD1 ) 9.8045 ( PROT ASP 247 OD2 ) 9.8045 ( PROT ASP 247 C ) 12.256 ( PROT ASP 247 O ) 12.256 ( PROT GLU 248 N ) 12.256 ( PROT GLU 248 H ) 9.8045 ( PROT GLU 248 CA ) 12.256 ( PROT GLU 248 CB ) 9.8045 ( PROT GLU 248 CG ) 9.8045 ( PROT GLU 248 CD ) 9.8045 ( PROT GLU 248 OE1 ) 9.8045 ( PROT GLU 248 OE2 ) 9.8045 ( PROT GLU 248 C ) 12.256 ( PROT GLU 248 O ) 12.256 ( PROT GLU 249 N ) 12.256 ( PROT GLU 249 H ) 9.8045 ( PROT GLU 249 CA ) 12.256 ( PROT GLU 249 CB ) 9.8045 ( PROT GLU 249 CG ) 9.8045 ( PROT GLU 249 CD ) 9.8045 ( PROT GLU 249 OE1 ) 9.8045 ( PROT GLU 249 OE2 ) 9.8045 ( PROT GLU 249 C ) 12.256 ( PROT GLU 249 OT1 ) 9.8045 ( PROT GLU 249 OT2 ) 9.8045 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36018 35.19871 108.53898 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00021 0.00032 0.00027 ROTATION MATRIX 1.000000 -0.000049 0.000005 0.000049 1.000000 -0.000030 -0.000005 0.000030 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 184.9949 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.275689 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.2757" Parameter: A <- "0.2757" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41914 35.27374 108.71601 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00191 0.00091 -0.00206 ROTATION MATRIX 1.000000 -0.000070 -0.000150 0.000070 1.000000 -0.000081 0.000150 0.000081 1.000000 AXIS OF ROTATION IS -0.440735 0.814222 -0.377882 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 25.6460 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.320930 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.2757" RDCMND substituted energy or value "?RMS" to " 0.3209" Parameter: A <- "0.2757 0.3209" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *4200 0.2757 0.3209 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 3255.50" Parameter: H <- "3255.50" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -1011.42762 3255.50206 5.62955 ENER INTERN> 1119.36543 748.41487 0.00000 274.22890 54.07948 ENER EXTERN> -2130.49159 -1077.02471 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-1011.43" Parameter: B <- "-1011.43" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1077.02" Parameter: C <- "-1077.02" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2130.49" Parameter: C <- "-3207.51" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3207.51" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 1119.37" Parameter: D <- "1119.37" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 748.41" Parameter: D <- " 1867.78" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 274.23" Parameter: D <- " 2142.01" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 54.08" Parameter: D <- " 2196.09" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 2196.09" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 4200 ENER= -1011.43 GRMS= 5.63 ELEC= -1077.02 VDW= -2130.49 RDTITL> *EXTERNAL= -3207.51 INTERNAL= 2196.09 USER= 0.00 HARM= 3255.50 RDTITL> *BOND= 1119.37 ANGL= 748.41 DIHE= 274.23 IMPR= 54.08 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505814 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505808 ATOM PAIRS WERE FOUND FOR ATOM LIST 37003 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 1105.11299 -2116.54061 1.97035 0.02000 MINI INTERN> 1119.36543 748.41487 0.00000 274.22890 54.07948 MINI EXTERN> -2130.49159 -1077.02471 0.00000 0.00000 0.00000 MINI CONSTR> 2116.54061 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 1087.19936 17.91363 10.23255 0.00360 MINI INTERN> 880.72818 719.14591 0.00000 281.60900 88.85862 MINI EXTERN> -2131.63422 -1095.69546 0.00000 0.00000 0.00000 MINI CONSTR> 2344.18732 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505763 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 1019.59066 67.60870 1.11140 0.00065 MINI INTERN> 854.88695 696.67683 0.00000 273.16816 57.51055 MINI EXTERN> -2136.41678 -1097.32347 0.00000 0.00000 0.00000 MINI CONSTR> 2371.08842 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 1012.62552 6.96514 1.21783 0.00067 MINI INTERN> 832.90827 686.78806 0.00000 273.16857 57.56520 MINI EXTERN> -2138.83107 -1099.60752 0.00000 0.00000 0.00000 MINI CONSTR> 2400.63401 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505750 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 1010.43782 2.18770 2.69741 0.00070 MINI INTERN> 809.01030 684.67280 0.00000 273.22566 59.66224 MINI EXTERN> -2140.49434 -1101.70743 0.00000 0.00000 0.00000 MINI CONSTR> 2426.06859 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 1003.99843 6.43939 0.99381 0.00030 MINI INTERN> 799.79981 677.59736 0.00000 273.30561 56.55396 MINI EXTERN> -2141.47441 -1102.74328 0.00000 0.00000 0.00000 MINI CONSTR> 2440.95937 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505756 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 1002.15393 1.84451 1.13158 0.00031 MINI INTERN> 791.61834 674.08089 0.00000 273.34625 56.62949 MINI EXTERN> -2142.47175 -1103.79280 0.00000 0.00000 0.00000 MINI CONSTR> 2452.74351 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 1000.53742 1.61651 1.28816 0.00032 MINI INTERN> 783.54562 670.70672 0.00000 273.39832 56.69062 MINI EXTERN> -2143.46245 -1104.86163 0.00000 0.00000 0.00000 MINI CONSTR> 2464.52022 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505751 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 999.16243 1.37499 1.22410 0.00034 MINI INTERN> 777.29581 668.51949 0.00000 273.30404 56.53920 MINI EXTERN> -2144.16452 -1105.67928 0.00000 0.00000 0.00000 MINI CONSTR> 2473.34768 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 997.18191 1.98052 0.36568 0.00014 MINI INTERN> 769.83977 667.90917 0.00000 272.61427 56.06783 MINI EXTERN> -2144.88152 -1106.58608 0.00000 0.00000 0.00000 MINI CONSTR> 2482.21847 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505751 ATOM PAIRS WERE FOUND FOR ATOM LIST 37022 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 996.23599 0.94592 0.28566 0.00015 MINI INTERN> 765.13888 665.77096 0.00000 272.60558 56.03505 MINI EXTERN> -2145.51209 -1107.29595 0.00000 0.00000 0.00000 MINI CONSTR> 2489.49355 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 995.28768 0.94831 0.54278 0.00016 MINI INTERN> 758.80140 663.96706 0.00000 272.45034 56.00426 MINI EXTERN> -2146.26243 -1108.21278 0.00000 0.00000 0.00000 MINI CONSTR> 2498.53982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505743 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 994.47613 0.81156 0.35586 0.00016 MINI INTERN> 754.58421 662.07849 0.00000 272.44703 55.81981 MINI EXTERN> -2146.81220 -1108.88153 0.00000 0.00000 0.00000 MINI CONSTR> 2505.24031 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 993.94540 0.53072 0.60261 0.00017 MINI INTERN> 750.27897 660.72407 0.00000 272.34190 55.89465 MINI EXTERN> -2147.38030 -1109.57522 0.00000 0.00000 0.00000 MINI CONSTR> 2511.66133 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505731 ATOM PAIRS WERE FOUND FOR ATOM LIST 37022 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 993.39950 0.54590 0.68001 0.00017 MINI INTERN> 746.26702 659.20169 0.00000 272.27926 55.87610 MINI EXTERN> -2147.93572 -1110.26208 0.00000 0.00000 0.00000 MINI CONSTR> 2517.97322 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 992.95191 0.44759 0.65797 0.00018 MINI INTERN> 743.24917 657.97035 0.00000 272.24305 55.79873 MINI EXTERN> -2148.35155 -1110.79463 0.00000 0.00000 0.00000 MINI CONSTR> 2522.83679 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505735 ATOM PAIRS WERE FOUND FOR ATOM LIST 37025 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 992.33023 0.62168 0.19229 0.00008 MINI INTERN> 740.78077 655.94024 0.00000 272.37725 55.52953 MINI EXTERN> -2148.78925 -1111.31799 0.00000 0.00000 0.00000 MINI CONSTR> 2527.80968 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 992.00287 0.32737 0.16405 0.00008 MINI INTERN> 738.28241 654.97685 0.00000 272.32689 55.47592 MINI EXTERN> -2149.14562 -1111.78877 0.00000 0.00000 0.00000 MINI CONSTR> 2531.87518 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505735 ATOM PAIRS WERE FOUND FOR ATOM LIST 37027 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 991.68175 0.32112 0.15329 0.00008 MINI INTERN> 735.73494 653.91423 0.00000 272.28753 55.42068 MINI EXTERN> -2149.52760 -1112.29401 0.00000 0.00000 0.00000 MINI CONSTR> 2536.14598 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 991.40161 0.28014 0.30697 0.00009 MINI INTERN> 733.20755 652.56022 0.00000 272.32569 55.34257 MINI EXTERN> -2149.93664 -1112.83759 0.00000 0.00000 0.00000 MINI CONSTR> 2540.73981 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505737 ATOM PAIRS WERE FOUND FOR ATOM LIST 37035 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 991.15004 0.25157 0.18956 0.00009 MINI INTERN> 731.15991 651.90518 0.00000 272.24149 55.28058 MINI EXTERN> -2150.23288 -1113.25616 0.00000 0.00000 0.00000 MINI CONSTR> 2544.05192 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 990.98294 0.16710 0.33444 0.00009 MINI INTERN> 729.38804 650.88119 0.00000 272.27282 55.25125 MINI EXTERN> -2150.54525 -1113.67769 0.00000 0.00000 0.00000 MINI CONSTR> 2547.41258 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505734 ATOM PAIRS WERE FOUND FOR ATOM LIST 37035 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 990.81193 0.17101 0.37717 0.00010 MINI INTERN> 727.63947 650.04371 0.00000 272.25838 55.21384 MINI EXTERN> -2150.84167 -1114.09273 0.00000 0.00000 0.00000 MINI CONSTR> 2550.59093 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 990.66794 0.14399 0.36242 0.00010 MINI INTERN> 726.25040 649.46373 0.00000 272.22498 55.17332 MINI EXTERN> -2151.06835 -1114.42252 0.00000 0.00000 0.00000 MINI CONSTR> 2553.04638 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505731 ATOM PAIRS WERE FOUND FOR ATOM LIST 37031 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 990.46934 0.19860 0.10601 0.00004 MINI INTERN> 724.59235 649.30643 0.00000 272.05230 55.14056 MINI EXTERN> -2151.29740 -1114.77618 0.00000 0.00000 0.00000 MINI CONSTR> 2555.45128 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 990.42466 0.04468 0.38694 0.00011 MINI INTERN> 723.61567 648.25497 0.00000 272.17950 55.10433 MINI EXTERN> -2151.52503 -1115.09417 0.00000 0.00000 0.00000 MINI CONSTR> 2557.88940 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505732 ATOM PAIRS WERE FOUND FOR ATOM LIST 37030 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 990.24065 0.18401 0.12833 0.00005 MINI INTERN> 722.02038 648.25497 0.00000 271.97823 55.06913 MINI EXTERN> -2151.73449 -1115.43820 0.00000 0.00000 0.00000 MINI CONSTR> 2560.09063 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 990.15899 0.08167 0.08321 0.00005 MINI INTERN> 721.21034 647.76575 0.00000 271.97910 55.03986 MINI EXTERN> -2151.89520 -1115.67815 0.00000 0.00000 0.00000 MINI CONSTR> 2561.73728 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505731 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 990.07248 0.08651 0.18058 0.00005 MINI INTERN> 719.91049 647.39113 0.00000 271.90569 55.02323 MINI EXTERN> -2152.11149 -1116.02401 0.00000 0.00000 0.00000 MINI CONSTR> 2563.97744 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 989.99199 0.08048 0.10693 0.00005 MINI INTERN> 719.11672 646.91545 0.00000 271.90654 54.97592 MINI EXTERN> -2152.26898 -1116.27210 0.00000 0.00000 0.00000 MINI CONSTR> 2565.61845 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505729 ATOM PAIRS WERE FOUND FOR ATOM LIST 37030 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 989.94002 0.05198 0.18991 0.00005 MINI INTERN> 718.22272 646.63824 0.00000 271.85446 54.97306 MINI EXTERN> -2152.42769 -1116.53089 0.00000 0.00000 0.00000 MINI CONSTR> 2567.21012 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 989.88431 0.05571 0.21587 0.00006 MINI INTERN> 717.40215 646.29500 0.00000 271.82207 54.95488 MINI EXTERN> -2152.58453 -1116.78825 0.00000 0.00000 0.00000 MINI CONSTR> 2568.78299 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505728 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 989.83713 0.04718 0.20826 0.00006 MINI INTERN> 716.79333 646.00257 0.00000 271.80443 54.93160 MINI EXTERN> -2152.70479 -1116.98923 0.00000 0.00000 0.00000 MINI CONSTR> 2569.99921 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 989.77140 0.06573 0.06121 0.00002 MINI INTERN> 716.34737 645.46109 0.00000 271.85284 54.87110 MINI EXTERN> -2152.82999 -1117.18788 0.00000 0.00000 0.00000 MINI CONSTR> 2571.25687 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505732 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 989.75595 0.01545 0.22258 0.00006 MINI INTERN> 715.59914 645.46113 0.00000 271.75955 54.89507 MINI EXTERN> -2152.94502 -1117.39873 0.00000 0.00000 0.00000 MINI CONSTR> 2572.38481 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 989.69354 0.06241 0.07088 0.00003 MINI INTERN> 715.23155 644.89994 0.00000 271.82084 54.82588 MINI EXTERN> -2153.06265 -1117.59007 0.00000 0.00000 0.00000 MINI CONSTR> 2573.56805 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505734 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 989.66515 0.02839 0.04921 0.00003 MINI INTERN> 714.80833 644.74303 0.00000 271.79347 54.81714 MINI EXTERN> -2153.14826 -1117.74212 0.00000 0.00000 0.00000 MINI CONSTR> 2574.39355 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 989.63442 0.03073 0.10090 0.00003 MINI INTERN> 714.32624 644.40078 0.00000 271.79819 54.78898 MINI EXTERN> -2153.26441 -1117.94658 0.00000 0.00000 0.00000 MINI CONSTR> 2575.53122 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505738 ATOM PAIRS WERE FOUND FOR ATOM LIST 37027 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 989.60651 0.02790 0.06258 0.00003 MINI INTERN> 713.90914 644.26542 0.00000 271.76678 54.77611 MINI EXTERN> -2153.34760 -1118.10146 0.00000 0.00000 0.00000 MINI CONSTR> 2576.33811 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 989.58698 0.01953 0.11131 0.00003 MINI INTERN> 713.56485 644.00853 0.00000 271.77015 54.75815 MINI EXTERN> -2153.43553 -1118.25995 0.00000 0.00000 0.00000 MINI CONSTR> 2577.18078 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505739 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 989.56641 0.02058 0.12202 0.00003 MINI INTERN> 713.21556 643.81596 0.00000 271.75822 54.74353 MINI EXTERN> -2153.51783 -1118.41324 0.00000 0.00000 0.00000 MINI CONSTR> 2577.96420 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 989.54856 0.01784 0.11762 0.00003 MINI INTERN> 712.92360 643.67694 0.00000 271.74313 54.73170 MINI EXTERN> -2153.58441 -1118.54049 0.00000 0.00000 0.00000 MINI CONSTR> 2578.59809 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505740 ATOM PAIRS WERE FOUND FOR ATOM LIST 37029 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 989.52550 0.02306 0.03619 0.00001 MINI INTERN> 712.55813 643.68006 0.00000 271.68667 54.73087 MINI EXTERN> -2153.64763 -1118.66936 0.00000 0.00000 0.00000 MINI CONSTR> 2579.18677 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 989.51799 0.00751 0.12957 0.00004 MINI INTERN> 712.38054 643.38263 0.00000 271.72030 54.70801 MINI EXTERN> -2153.71585 -1118.79488 0.00000 0.00000 0.00000 MINI CONSTR> 2579.83726 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505744 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 989.50454 0.01345 0.13604 0.00004 MINI INTERN> 712.13143 643.24478 0.00000 271.70935 54.69681 MINI EXTERN> -2153.77788 -1118.91741 0.00000 0.00000 0.00000 MINI CONSTR> 2580.41745 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 989.48305 0.02150 0.04631 0.00002 MINI INTERN> 711.78271 643.32224 0.00000 271.63867 54.70075 MINI EXTERN> -2153.83103 -1119.03452 0.00000 0.00000 0.00000 MINI CONSTR> 2580.90423 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505742 ATOM PAIRS WERE FOUND FOR ATOM LIST 37029 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 989.47293 0.01011 0.02934 0.00002 MINI INTERN> 711.63225 643.20100 0.00000 271.63777 54.69025 MINI EXTERN> -2153.87468 -1119.12135 0.00000 0.00000 0.00000 MINI CONSTR> 2581.30769 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 989.46132 0.01161 0.05806 0.00002 MINI INTERN> 711.35836 643.12534 0.00000 271.60926 54.68475 MINI EXTERN> -2153.93568 -1119.24992 0.00000 0.00000 0.00000 MINI CONSTR> 2581.86921 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505742 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 989.45133 0.00999 0.03876 0.00002 MINI INTERN> 711.20410 643.01182 0.00000 271.60583 54.67321 MINI EXTERN> -2153.97969 -1119.34114 0.00000 0.00000 0.00000 MINI CONSTR> 2582.27719 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 989.44408 0.00724 0.06656 0.00002 MINI INTERN> 711.01062 642.95870 0.00000 271.58435 54.67059 MINI EXTERN> -2154.02428 -1119.43738 0.00000 0.00000 0.00000 MINI CONSTR> 2582.68148 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505738 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 989.43624 0.00785 0.07140 0.00002 MINI INTERN> 710.84658 642.87962 0.00000 271.57180 54.66401 MINI EXTERN> -2154.06717 -1119.52978 0.00000 0.00000 0.00000 MINI CONSTR> 2583.07117 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 989.42955 0.00668 0.07917 0.00002 MINI INTERN> 710.69522 642.81144 0.00000 271.55900 54.65845 MINI EXTERN> -2154.10652 -1119.61606 0.00000 0.00000 0.00000 MINI CONSTR> 2583.42802 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505735 ATOM PAIRS WERE FOUND FOR ATOM LIST 37027 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 989.42343 0.00613 0.07416 0.00002 MINI INTERN> 710.58391 642.74427 0.00000 271.55227 54.65195 MINI EXTERN> -2154.13805 -1119.68549 0.00000 0.00000 0.00000 MINI CONSTR> 2583.71456 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 989.41477 0.00866 0.02167 0.00001 MINI INTERN> 710.52119 642.58999 0.00000 271.56899 54.63476 MINI EXTERN> -2154.17240 -1119.75725 0.00000 0.00000 0.00000 MINI CONSTR> 2584.02948 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505735 ATOM PAIRS WERE FOUND FOR ATOM LIST 37025 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 989.41235 0.00243 0.07989 0.00002 MINI INTERN> 710.34205 642.62267 0.00000 271.53223 54.64127 MINI EXTERN> -2154.20461 -1119.83544 0.00000 0.00000 0.00000 MINI CONSTR> 2584.31417 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 989.40404 0.00830 0.02451 0.00001 MINI INTERN> 710.30213 642.45839 0.00000 271.55414 54.62216 MINI EXTERN> -2154.23629 -1119.90240 0.00000 0.00000 0.00000 MINI CONSTR> 2584.60591 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505735 ATOM PAIRS WERE FOUND FOR ATOM LIST 37026 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 989.39998 0.00406 0.01867 0.00001 MINI INTERN> 710.21202 642.42376 0.00000 271.54380 54.61938 MINI EXTERN> -2154.26040 -1119.95878 0.00000 0.00000 0.00000 MINI CONSTR> 2584.82020 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 989.39555 0.00443 0.01836 0.00001 MINI INTERN> 710.11804 642.36961 0.00000 271.53613 54.61431 MINI EXTERN> -2154.28835 -1120.02424 0.00000 0.00000 0.00000 MINI CONSTR> 2585.07006 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505731 ATOM PAIRS WERE FOUND FOR ATOM LIST 37027 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 989.39176 0.00379 0.03815 0.00001 MINI INTERN> 710.04197 642.28516 0.00000 271.53704 54.60605 MINI EXTERN> -2154.31722 -1120.09124 0.00000 0.00000 0.00000 MINI CONSTR> 2585.33000 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 989.38788 0.00388 0.02243 0.00001 MINI INTERN> 709.95446 642.26466 0.00000 271.52402 54.60385 MINI EXTERN> -2154.33926 -1120.14565 0.00000 0.00000 0.00000 MINI CONSTR> 2585.52580 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505731 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 989.38505 0.00282 0.04181 0.00001 MINI INTERN> 709.89307 642.19418 0.00000 271.52450 54.59741 MINI EXTERN> -2154.36356 -1120.20329 0.00000 0.00000 0.00000 MINI CONSTR> 2585.74275 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 989.38212 0.00293 0.04497 0.00001 MINI INTERN> 709.82631 642.15032 0.00000 271.51898 54.59333 MINI EXTERN> -2154.38522 -1120.25646 0.00000 0.00000 0.00000 MINI CONSTR> 2585.93487 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505730 ATOM PAIRS WERE FOUND FOR ATOM LIST 37029 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 989.37951 0.00261 0.04323 0.00001 MINI INTERN> 709.76744 642.11918 0.00000 271.51263 54.59028 MINI EXTERN> -2154.40325 -1120.30169 0.00000 0.00000 0.00000 MINI CONSTR> 2586.09491 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 989.37697 0.00254 0.04469 0.00001 MINI INTERN> 709.70839 642.08241 0.00000 271.50700 54.58676 MINI EXTERN> -2154.42242 -1120.35004 0.00000 0.00000 0.00000 MINI CONSTR> 2586.26485 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505732 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 989.37378 0.00319 0.01407 0.00001 MINI INTERN> 709.62173 642.10831 0.00000 271.48492 54.58928 MINI EXTERN> -2154.43823 -1120.39367 0.00000 0.00000 0.00000 MINI CONSTR> 2586.40144 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 989.37285 0.00093 0.04913 0.00001 MINI INTERN> 709.61010 642.01735 0.00000 271.49772 54.58058 MINI EXTERN> -2154.45540 -1120.43458 0.00000 0.00000 0.00000 MINI CONSTR> 2586.55706 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505733 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 989.37089 0.00196 0.05181 0.00001 MINI INTERN> 709.56199 641.98449 0.00000 271.49307 54.57746 MINI EXTERN> -2154.47192 -1120.47767 0.00000 0.00000 0.00000 MINI CONSTR> 2586.70347 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 989.36774 0.00315 0.01787 0.00001 MINI INTERN> 709.47061 642.03178 0.00000 271.46600 54.58187 MINI EXTERN> -2154.48576 -1120.51875 0.00000 0.00000 0.00000 MINI CONSTR> 2586.82199 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505733 ATOM PAIRS WERE FOUND FOR ATOM LIST 37025 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 989.36625 0.00149 0.01128 0.00001 MINI INTERN> 709.44504 641.99936 0.00000 271.46559 54.57867 MINI EXTERN> -2154.49717 -1120.54854 0.00000 0.00000 0.00000 MINI CONSTR> 2586.92331 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 989.36449 0.00176 0.02181 0.00001 MINI INTERN> 709.38532 641.98894 0.00000 271.45440 54.57786 MINI EXTERN> -2154.51319 -1120.59311 0.00000 0.00000 0.00000 MINI CONSTR> 2587.06427 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505733 ATOM PAIRS WERE FOUND FOR ATOM LIST 37026 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 989.36298 0.00150 0.01501 0.00001 MINI INTERN> 709.35710 641.95955 0.00000 271.45277 54.57474 MINI EXTERN> -2154.52483 -1120.62465 0.00000 0.00000 0.00000 MINI CONSTR> 2587.16831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 989.36184 0.00114 0.02579 0.00001 MINI INTERN> 709.31315 641.95281 0.00000 271.44408 54.57445 MINI EXTERN> -2154.53670 -1120.65845 0.00000 0.00000 0.00000 MINI CONSTR> 2587.27251 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 358 989.36099 0.00085 0.00988 0.00001 STPD INTERN> 709.31493 641.92078 0.00000 271.44925 54.57095 STPD EXTERN> -2154.54164 -1120.67083 0.00000 0.00000 0.00000 STPD CONSTR> 2587.31755 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505733 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505732 ATOM PAIRS WERE FOUND FOR ATOM LIST 37026 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 989.36099 0.00085 0.00988 0.00000 MINI INTERN> 709.31493 641.92078 0.00000 271.44925 54.57095 MINI EXTERN> -2154.54164 -1120.67083 0.00000 0.00000 0.00000 MINI CONSTR> 2587.31755 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 2 989.34469 0.01630 0.00428 0.02000 CONJ INTERN> 708.49538 641.42586 0.00000 271.34200 54.51857 CONJ EXTERN> -2154.82580 -1121.47017 0.00000 0.00000 0.00000 CONJ CONSTR> 2589.85885 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "4800" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 6.3729 ( PROT GLY 1 HT2 ) 6.3729 ( PROT GLY 1 N ) 7.9661 ( PROT GLY 1 HT3 ) 6.3729 ( PROT GLY 1 CA ) 7.9661 ( PROT GLY 1 C ) 7.9661 ( PROT GLY 1 O ) 7.9661 ( PROT SER 2 N ) 7.9661 ( PROT SER 2 H ) 6.3729 ( PROT SER 2 CA ) 7.9661 ( PROT SER 2 CB ) 6.3729 ( PROT SER 2 OG ) 6.3729 ( PROT SER 2 HG ) 6.3729 ( PROT SER 2 C ) 7.9661 ( PROT SER 2 O ) 7.9661 ( PROT GLU 3 N ) 7.9661 ( PROT GLU 3 H ) 6.3729 ( PROT GLU 3 CA ) 7.9661 ( PROT GLU 3 CB ) 6.3729 ( PROT GLU 3 CG ) 6.3729 ( PROT GLU 3 CD ) 6.3729 ( PROT GLU 3 OE1 ) 6.3729 ( PROT GLU 3 OE2 ) 6.3729 ( PROT GLU 3 C ) 7.9661 ( PROT GLU 3 O ) 7.9661 ( PROT PRO 4 N ) 7.9661 ( PROT PRO 4 CD ) 6.3729 ( PROT PRO 4 CA ) 7.9661 ( PROT PRO 4 CB ) 6.3729 ( PROT PRO 4 CG ) 6.3729 ( PROT PRO 4 C ) 7.9661 ( PROT PRO 4 O ) 7.9661 ( PROT ALA 5 N ) 7.9661 ( PROT ALA 5 H ) 6.3729 ( PROT ALA 5 CA ) 7.9661 ( PROT ALA 5 CB ) 6.3729 ( PROT ALA 5 C ) 7.9661 ( PROT ALA 5 O ) 7.9661 ( PROT VAL 6 N ) 7.9661 ( PROT VAL 6 H ) 6.3729 ( PROT VAL 6 CA ) 7.9661 ( PROT VAL 6 CB ) 6.3729 ( PROT VAL 6 CG1 ) 6.3729 ( PROT VAL 6 CG2 ) 6.3729 ( PROT VAL 6 C ) 7.9661 ( PROT VAL 6 O ) 7.9661 ( PROT TYR 7 N ) 7.9661 ( PROT TYR 7 H ) 6.3729 ( PROT TYR 7 CA ) 7.9661 ( PROT TYR 7 CB ) 6.3729 ( PROT TYR 7 CG ) 6.3729 ( PROT TYR 7 CD1 ) 6.3729 ( PROT TYR 7 CE1 ) 6.3729 ( PROT TYR 7 CD2 ) 6.3729 ( PROT TYR 7 CE2 ) 6.3729 ( PROT TYR 7 CZ ) 6.3729 ( PROT TYR 7 OH ) 6.3729 ( PROT TYR 7 HH ) 6.3729 ( PROT TYR 7 C ) 7.9661 ( PROT TYR 7 O ) 7.9661 ( PROT PHE 8 N ) 7.9661 ( PROT PHE 8 H ) 6.3729 ( PROT PHE 8 CA ) 7.9661 ( PROT PHE 8 CB ) 6.3729 ( PROT PHE 8 CG ) 6.3729 ( PROT PHE 8 CD1 ) 6.3729 ( PROT PHE 8 CD2 ) 6.3729 ( PROT PHE 8 CE1 ) 6.3729 ( PROT PHE 8 CE2 ) 6.3729 ( PROT PHE 8 CZ ) 6.3729 ( PROT PHE 8 C ) 7.9661 ( PROT PHE 8 O ) 7.9661 ( PROT LYS 9 N ) 7.9661 ( PROT LYS 9 H ) 6.3729 ( PROT LYS 9 CA ) 7.9661 ( PROT LYS 9 CB ) 6.3729 ( PROT LYS 9 CG ) 6.3729 ( PROT LYS 9 CD ) 6.3729 ( PROT LYS 9 CE ) 6.3729 ( PROT LYS 9 NZ ) 6.3729 ( PROT LYS 9 HZ1 ) 6.3729 ( PROT LYS 9 HZ2 ) 6.3729 ( PROT LYS 9 HZ3 ) 6.3729 ( PROT LYS 9 C ) 7.9661 ( PROT LYS 9 O ) 7.9661 ( PROT GLU 10 N ) 7.9661 ( PROT GLU 10 H ) 6.3729 ( PROT GLU 10 CA ) 7.9661 ( PROT GLU 10 CB ) 6.3729 ( PROT GLU 10 CG ) 6.3729 ( PROT GLU 10 CD ) 6.3729 ( PROT GLU 10 OE1 ) 6.3729 ( PROT GLU 10 OE2 ) 6.3729 ( PROT GLU 10 C ) 7.9661 ( PROT GLU 10 O ) 7.9661 ( PROT GLN 11 N ) 7.9661 ( PROT GLN 11 H ) 6.3729 ( PROT GLN 11 CA ) 7.9661 ( PROT GLN 11 CB ) 6.3729 ( PROT GLN 11 CG ) 6.3729 ( PROT GLN 11 CD ) 6.3729 ( PROT GLN 11 OE1 ) 6.3729 ( PROT GLN 11 NE2 ) 6.3729 ( PROT GLN 11 HE21 ) 6.3729 ( PROT GLN 11 HE22 ) 6.3729 ( PROT GLN 11 C ) 7.9661 ( PROT GLN 11 O ) 7.9661 ( PROT PHE 12 N ) 7.9661 ( PROT PHE 12 H ) 6.3729 ( PROT PHE 12 CA ) 7.9661 ( PROT PHE 12 CB ) 6.3729 ( PROT PHE 12 CG ) 6.3729 ( PROT PHE 12 CD1 ) 6.3729 ( PROT PHE 12 CD2 ) 6.3729 ( PROT PHE 12 CE1 ) 6.3729 ( PROT PHE 12 CE2 ) 6.3729 ( PROT PHE 12 CZ ) 6.3729 ( PROT PHE 12 C ) 7.9661 ( PROT PHE 12 O ) 7.9661 ( PROT LEU 13 N ) 7.9661 ( PROT LEU 13 H ) 6.3729 ( PROT LEU 13 CA ) 7.9661 ( PROT LEU 13 CB ) 6.3729 ( PROT LEU 13 CG ) 6.3729 ( PROT LEU 13 CD1 ) 6.3729 ( PROT LEU 13 CD2 ) 6.3729 ( PROT LEU 13 C ) 7.9661 ( PROT LEU 13 O ) 7.9661 ( PROT ASP 14 N ) 7.9661 ( PROT ASP 14 H ) 6.3729 ( PROT ASP 14 CA ) 7.9661 ( PROT ASP 14 CB ) 6.3729 ( PROT ASP 14 CG ) 6.3729 ( PROT ASP 14 OD1 ) 6.3729 ( PROT ASP 14 OD2 ) 6.3729 ( PROT ASP 14 C ) 7.9661 ( PROT ASP 14 O ) 7.9661 ( PROT GLY 15 N ) 7.9661 ( PROT GLY 15 H ) 6.3729 ( PROT GLY 15 CA ) 7.9661 ( PROT GLY 15 C ) 7.9661 ( PROT GLY 15 O ) 7.9661 ( PROT ASP 16 N ) 7.9661 ( PROT ASP 16 H ) 6.3729 ( PROT ASP 16 CA ) 7.9661 ( PROT ASP 16 CB ) 6.3729 ( PROT ASP 16 CG ) 6.3729 ( PROT ASP 16 OD1 ) 6.3729 ( PROT ASP 16 OD2 ) 6.3729 ( PROT ASP 16 C ) 7.9661 ( PROT ASP 16 O ) 7.9661 ( PROT GLY 17 N ) 7.9661 ( PROT GLY 17 H ) 6.3729 ( PROT GLY 17 CA ) 7.9661 ( PROT GLY 17 C ) 7.9661 ( PROT GLY 17 O ) 7.9661 ( PROT TRP 18 N ) 7.9661 ( PROT TRP 18 H ) 6.3729 ( PROT TRP 18 CA ) 7.9661 ( PROT TRP 18 CB ) 6.3729 ( PROT TRP 18 CG ) 6.3729 ( PROT TRP 18 CD2 ) 6.3729 ( PROT TRP 18 CE2 ) 6.3729 ( PROT TRP 18 CE3 ) 6.3729 ( PROT TRP 18 CD1 ) 6.3729 ( PROT TRP 18 NE1 ) 6.3729 ( PROT TRP 18 HE1 ) 6.3729 ( PROT TRP 18 CZ2 ) 6.3729 ( PROT TRP 18 CZ3 ) 6.3729 ( PROT TRP 18 CH2 ) 6.3729 ( PROT TRP 18 C ) 7.9661 ( PROT TRP 18 O ) 7.9661 ( PROT THR 19 N ) 7.9661 ( PROT THR 19 H ) 6.3729 ( PROT THR 19 CA ) 7.9661 ( PROT THR 19 CB ) 6.3729 ( PROT THR 19 OG1 ) 6.3729 ( PROT THR 19 HG1 ) 6.3729 ( PROT THR 19 CG2 ) 6.3729 ( PROT THR 19 C ) 7.9661 ( PROT THR 19 O ) 7.9661 ( PROT SER 20 N ) 7.9661 ( PROT SER 20 H ) 6.3729 ( PROT SER 20 CA ) 7.9661 ( PROT SER 20 CB ) 6.3729 ( PROT SER 20 OG ) 6.3729 ( PROT SER 20 HG ) 6.3729 ( PROT SER 20 C ) 7.9661 ( PROT SER 20 O ) 7.9661 ( PROT ARG 21 N ) 7.9661 ( PROT ARG 21 H ) 6.3729 ( PROT ARG 21 CA ) 7.9661 ( PROT ARG 21 CB ) 6.3729 ( PROT ARG 21 CG ) 6.3729 ( PROT ARG 21 CD ) 6.3729 ( PROT ARG 21 NE ) 6.3729 ( PROT ARG 21 HE ) 6.3729 ( PROT ARG 21 CZ ) 6.3729 ( PROT ARG 21 NH1 ) 6.3729 ( PROT ARG 21 HH11 ) 6.3729 ( PROT ARG 21 HH12 ) 6.3729 ( PROT ARG 21 NH2 ) 6.3729 ( PROT ARG 21 HH21 ) 6.3729 ( PROT ARG 21 HH22 ) 6.3729 ( PROT ARG 21 C ) 7.9661 ( PROT ARG 21 O ) 7.9661 ( PROT TRP 22 N ) 7.9661 ( PROT TRP 22 H ) 6.3729 ( PROT TRP 22 CA ) 7.9661 ( PROT TRP 22 CB ) 6.3729 ( PROT TRP 22 CG ) 6.3729 ( PROT TRP 22 CD2 ) 6.3729 ( PROT TRP 22 CE2 ) 6.3729 ( PROT TRP 22 CE3 ) 6.3729 ( PROT TRP 22 CD1 ) 6.3729 ( PROT TRP 22 NE1 ) 6.3729 ( PROT TRP 22 HE1 ) 6.3729 ( PROT TRP 22 CZ2 ) 6.3729 ( PROT TRP 22 CZ3 ) 6.3729 ( PROT TRP 22 CH2 ) 6.3729 ( PROT TRP 22 C ) 7.9661 ( PROT TRP 22 O ) 7.9661 ( PROT ILE 23 N ) 7.9661 ( PROT ILE 23 H ) 6.3729 ( PROT ILE 23 CA ) 7.9661 ( PROT ILE 23 CB ) 6.3729 ( PROT ILE 23 CG2 ) 6.3729 ( PROT ILE 23 CG1 ) 6.3729 ( PROT ILE 23 CD ) 6.3729 ( PROT ILE 23 C ) 7.9661 ( PROT ILE 23 O ) 7.9661 ( PROT GLU 24 N ) 7.9661 ( PROT GLU 24 H ) 6.3729 ( PROT GLU 24 CA ) 7.9661 ( PROT GLU 24 CB ) 6.3729 ( PROT GLU 24 CG ) 6.3729 ( PROT GLU 24 CD ) 6.3729 ( PROT GLU 24 OE1 ) 6.3729 ( PROT GLU 24 OE2 ) 6.3729 ( PROT GLU 24 C ) 7.9661 ( PROT GLU 24 O ) 7.9661 ( PROT SER 25 N ) 7.9661 ( PROT SER 25 H ) 6.3729 ( PROT SER 25 CA ) 7.9661 ( PROT SER 25 CB ) 6.3729 ( PROT SER 25 OG ) 6.3729 ( PROT SER 25 HG ) 6.3729 ( PROT SER 25 C ) 7.9661 ( PROT SER 25 O ) 7.9661 ( PROT LYS 26 N ) 7.9661 ( PROT LYS 26 H ) 6.3729 ( PROT LYS 26 CA ) 7.9661 ( PROT LYS 26 CB ) 6.3729 ( PROT LYS 26 CG ) 6.3729 ( PROT LYS 26 CD ) 6.3729 ( PROT LYS 26 CE ) 6.3729 ( PROT LYS 26 NZ ) 6.3729 ( PROT LYS 26 HZ1 ) 6.3729 ( PROT LYS 26 HZ2 ) 6.3729 ( PROT LYS 26 HZ3 ) 6.3729 ( PROT LYS 26 C ) 7.9661 ( PROT LYS 26 O ) 7.9661 ( PROT HIS 27 N ) 7.9661 ( PROT HIS 27 H ) 6.3729 ( PROT HIS 27 CA ) 7.9661 ( PROT HIS 27 CB ) 6.3729 ( PROT HIS 27 CG ) 6.3729 ( PROT HIS 27 ND1 ) 6.3729 ( PROT HIS 27 HD1 ) 6.3729 ( PROT HIS 27 CD2 ) 6.3729 ( PROT HIS 27 NE2 ) 6.3729 ( PROT HIS 27 CE1 ) 6.3729 ( PROT HIS 27 C ) 7.9661 ( PROT HIS 27 O ) 7.9661 ( PROT LYS 28 N ) 7.9661 ( PROT LYS 28 H ) 6.3729 ( PROT LYS 28 CA ) 7.9661 ( PROT LYS 28 CB ) 6.3729 ( PROT LYS 28 CG ) 6.3729 ( PROT LYS 28 CD ) 6.3729 ( PROT LYS 28 CE ) 6.3729 ( PROT LYS 28 NZ ) 6.3729 ( PROT LYS 28 HZ1 ) 6.3729 ( PROT LYS 28 HZ2 ) 6.3729 ( PROT LYS 28 HZ3 ) 6.3729 ( PROT LYS 28 C ) 7.9661 ( PROT LYS 28 O ) 7.9661 ( PROT SER 29 N ) 7.9661 ( PROT SER 29 H ) 6.3729 ( PROT SER 29 CA ) 7.9661 ( PROT SER 29 CB ) 6.3729 ( PROT SER 29 OG ) 6.3729 ( PROT SER 29 HG ) 6.3729 ( PROT SER 29 C ) 7.9661 ( PROT SER 29 O ) 7.9661 ( PROT ASP 30 N ) 7.9661 ( PROT ASP 30 H ) 6.3729 ( PROT ASP 30 CA ) 7.9661 ( PROT ASP 30 CB ) 6.3729 ( PROT ASP 30 CG ) 6.3729 ( PROT ASP 30 OD1 ) 6.3729 ( PROT ASP 30 OD2 ) 6.3729 ( PROT ASP 30 C ) 7.9661 ( PROT ASP 30 O ) 7.9661 ( PROT PHE 31 N ) 7.9661 ( PROT PHE 31 H ) 6.3729 ( PROT PHE 31 CA ) 7.9661 ( PROT PHE 31 CB ) 6.3729 ( PROT PHE 31 CG ) 6.3729 ( PROT PHE 31 CD1 ) 6.3729 ( PROT PHE 31 CD2 ) 6.3729 ( PROT PHE 31 CE1 ) 6.3729 ( PROT PHE 31 CE2 ) 6.3729 ( PROT PHE 31 CZ ) 6.3729 ( PROT PHE 31 C ) 7.9661 ( PROT PHE 31 O ) 7.9661 ( PROT GLY 32 N ) 7.9661 ( PROT GLY 32 H ) 6.3729 ( PROT GLY 32 CA ) 7.9661 ( PROT GLY 32 C ) 7.9661 ( PROT GLY 32 O ) 7.9661 ( PROT LYS 33 N ) 7.9661 ( PROT LYS 33 H ) 6.3729 ( PROT LYS 33 CA ) 7.9661 ( PROT LYS 33 CB ) 6.3729 ( PROT LYS 33 CG ) 6.3729 ( PROT LYS 33 CD ) 6.3729 ( PROT LYS 33 CE ) 6.3729 ( PROT LYS 33 NZ ) 6.3729 ( PROT LYS 33 HZ1 ) 6.3729 ( PROT LYS 33 HZ2 ) 6.3729 ( PROT LYS 33 HZ3 ) 6.3729 ( PROT LYS 33 C ) 7.9661 ( PROT LYS 33 O ) 7.9661 ( PROT PHE 34 N ) 7.9661 ( PROT PHE 34 H ) 6.3729 ( PROT PHE 34 CA ) 7.9661 ( PROT PHE 34 CB ) 6.3729 ( PROT PHE 34 CG ) 6.3729 ( PROT PHE 34 CD1 ) 6.3729 ( PROT PHE 34 CD2 ) 6.3729 ( PROT PHE 34 CE1 ) 6.3729 ( PROT PHE 34 CE2 ) 6.3729 ( PROT PHE 34 CZ ) 6.3729 ( PROT PHE 34 C ) 7.9661 ( PROT PHE 34 O ) 7.9661 ( PROT VAL 35 N ) 7.9661 ( PROT VAL 35 H ) 6.3729 ( PROT VAL 35 CA ) 7.9661 ( PROT VAL 35 CB ) 6.3729 ( PROT VAL 35 CG1 ) 6.3729 ( PROT VAL 35 CG2 ) 6.3729 ( PROT VAL 35 C ) 7.9661 ( PROT VAL 35 O ) 7.9661 ( PROT LEU 36 N ) 7.9661 ( PROT LEU 36 H ) 6.3729 ( PROT LEU 36 CA ) 7.9661 ( PROT LEU 36 CB ) 6.3729 ( PROT LEU 36 CG ) 6.3729 ( PROT LEU 36 CD1 ) 6.3729 ( PROT LEU 36 CD2 ) 6.3729 ( PROT LEU 36 C ) 7.9661 ( PROT LEU 36 O ) 7.9661 ( PROT SER 37 N ) 7.9661 ( PROT SER 37 H ) 6.3729 ( PROT SER 37 CA ) 7.9661 ( PROT SER 37 CB ) 6.3729 ( PROT SER 37 OG ) 6.3729 ( PROT SER 37 HG ) 6.3729 ( PROT SER 37 C ) 7.9661 ( PROT SER 37 O ) 7.9661 ( PROT SER 38 N ) 7.9661 ( PROT SER 38 H ) 6.3729 ( PROT SER 38 CA ) 7.9661 ( PROT SER 38 CB ) 6.3729 ( PROT SER 38 OG ) 6.3729 ( PROT SER 38 HG ) 6.3729 ( PROT SER 38 C ) 7.9661 ( PROT SER 38 O ) 7.9661 ( PROT GLY 39 N ) 7.9661 ( PROT GLY 39 H ) 6.3729 ( PROT GLY 39 CA ) 7.9661 ( PROT GLY 39 C ) 7.9661 ( PROT GLY 39 O ) 7.9661 ( PROT LYS 40 N ) 7.9661 ( PROT LYS 40 H ) 6.3729 ( PROT LYS 40 CA ) 7.9661 ( PROT LYS 40 CB ) 6.3729 ( PROT LYS 40 CG ) 6.3729 ( PROT LYS 40 CD ) 6.3729 ( PROT LYS 40 CE ) 6.3729 ( PROT LYS 40 NZ ) 6.3729 ( PROT LYS 40 HZ1 ) 6.3729 ( PROT LYS 40 HZ2 ) 6.3729 ( PROT LYS 40 HZ3 ) 6.3729 ( PROT LYS 40 C ) 7.9661 ( PROT LYS 40 O ) 7.9661 ( PROT PHE 41 N ) 7.9661 ( PROT PHE 41 H ) 6.3729 ( PROT PHE 41 CA ) 7.9661 ( PROT PHE 41 CB ) 6.3729 ( PROT PHE 41 CG ) 6.3729 ( PROT PHE 41 CD1 ) 6.3729 ( PROT PHE 41 CD2 ) 6.3729 ( PROT PHE 41 CE1 ) 6.3729 ( PROT PHE 41 CE2 ) 6.3729 ( PROT PHE 41 CZ ) 6.3729 ( PROT PHE 41 C ) 7.9661 ( PROT PHE 41 O ) 7.9661 ( PROT TYR 42 N ) 7.9661 ( PROT TYR 42 H ) 6.3729 ( PROT TYR 42 CA ) 7.9661 ( PROT TYR 42 CB ) 6.3729 ( PROT TYR 42 CG ) 6.3729 ( PROT TYR 42 CD1 ) 6.3729 ( PROT TYR 42 CE1 ) 6.3729 ( PROT TYR 42 CD2 ) 6.3729 ( PROT TYR 42 CE2 ) 6.3729 ( PROT TYR 42 CZ ) 6.3729 ( PROT TYR 42 OH ) 6.3729 ( PROT TYR 42 HH ) 6.3729 ( PROT TYR 42 C ) 7.9661 ( PROT TYR 42 O ) 7.9661 ( PROT GLY 43 N ) 7.9661 ( PROT GLY 43 H ) 6.3729 ( PROT GLY 43 CA ) 7.9661 ( PROT GLY 43 C ) 7.9661 ( PROT GLY 43 O ) 7.9661 ( PROT ASP 44 N ) 7.9661 ( PROT ASP 44 H ) 6.3729 ( PROT ASP 44 CA ) 7.9661 ( PROT ASP 44 CB ) 6.3729 ( PROT ASP 44 CG ) 6.3729 ( PROT ASP 44 OD1 ) 6.3729 ( PROT ASP 44 OD2 ) 6.3729 ( PROT ASP 44 C ) 7.9661 ( PROT ASP 44 O ) 7.9661 ( PROT GLU 45 N ) 7.9661 ( PROT GLU 45 H ) 6.3729 ( PROT GLU 45 CA ) 7.9661 ( PROT GLU 45 CB ) 6.3729 ( PROT GLU 45 CG ) 6.3729 ( PROT GLU 45 CD ) 6.3729 ( PROT GLU 45 OE1 ) 6.3729 ( PROT GLU 45 OE2 ) 6.3729 ( PROT GLU 45 C ) 7.9661 ( PROT GLU 45 O ) 7.9661 ( PROT GLU 46 N ) 7.9661 ( PROT GLU 46 H ) 6.3729 ( PROT GLU 46 CA ) 7.9661 ( PROT GLU 46 CB ) 6.3729 ( PROT GLU 46 CG ) 6.3729 ( PROT GLU 46 CD ) 6.3729 ( PROT GLU 46 OE1 ) 6.3729 ( PROT GLU 46 OE2 ) 6.3729 ( PROT GLU 46 C ) 7.9661 ( PROT GLU 46 O ) 7.9661 ( PROT LYS 47 N ) 7.9661 ( PROT LYS 47 H ) 6.3729 ( PROT LYS 47 CA ) 7.9661 ( PROT LYS 47 CB ) 6.3729 ( PROT LYS 47 CG ) 6.3729 ( PROT LYS 47 CD ) 6.3729 ( PROT LYS 47 CE ) 6.3729 ( PROT LYS 47 NZ ) 6.3729 ( PROT LYS 47 HZ1 ) 6.3729 ( PROT LYS 47 HZ2 ) 6.3729 ( PROT LYS 47 HZ3 ) 6.3729 ( PROT LYS 47 C ) 7.9661 ( PROT LYS 47 O ) 7.9661 ( PROT ASP 48 N ) 7.9661 ( PROT ASP 48 H ) 6.3729 ( PROT ASP 48 CA ) 7.9661 ( PROT ASP 48 CB ) 6.3729 ( PROT ASP 48 CG ) 6.3729 ( PROT ASP 48 OD1 ) 6.3729 ( PROT ASP 48 OD2 ) 6.3729 ( PROT ASP 48 C ) 7.9661 ( PROT ASP 48 O ) 7.9661 ( PROT LYS 49 N ) 7.9661 ( PROT LYS 49 H ) 6.3729 ( PROT LYS 49 CA ) 7.9661 ( PROT LYS 49 CB ) 6.3729 ( PROT LYS 49 CG ) 6.3729 ( PROT LYS 49 CD ) 6.3729 ( PROT LYS 49 CE ) 6.3729 ( PROT LYS 49 NZ ) 6.3729 ( PROT LYS 49 HZ1 ) 6.3729 ( PROT LYS 49 HZ2 ) 6.3729 ( PROT LYS 49 HZ3 ) 6.3729 ( PROT LYS 49 C ) 7.9661 ( PROT LYS 49 O ) 7.9661 ( PROT GLY 50 N ) 7.9661 ( PROT GLY 50 H ) 6.3729 ( PROT GLY 50 CA ) 7.9661 ( PROT GLY 50 C ) 7.9661 ( PROT GLY 50 O ) 7.9661 ( PROT LEU 51 N ) 7.9661 ( PROT LEU 51 H ) 6.3729 ( PROT LEU 51 CA ) 7.9661 ( PROT LEU 51 CB ) 6.3729 ( PROT LEU 51 CG ) 6.3729 ( PROT LEU 51 CD1 ) 6.3729 ( PROT LEU 51 CD2 ) 6.3729 ( PROT LEU 51 C ) 7.9661 ( PROT LEU 51 O ) 7.9661 ( PROT GLN 52 N ) 7.9661 ( PROT GLN 52 H ) 6.3729 ( PROT GLN 52 CA ) 7.9661 ( PROT GLN 52 CB ) 6.3729 ( PROT GLN 52 CG ) 6.3729 ( PROT GLN 52 CD ) 6.3729 ( PROT GLN 52 OE1 ) 6.3729 ( PROT GLN 52 NE2 ) 6.3729 ( PROT GLN 52 HE21 ) 6.3729 ( PROT GLN 52 HE22 ) 6.3729 ( PROT GLN 52 C ) 7.9661 ( PROT GLN 52 O ) 7.9661 ( PROT THR 53 N ) 7.9661 ( PROT THR 53 H ) 6.3729 ( PROT THR 53 CA ) 7.9661 ( PROT THR 53 CB ) 6.3729 ( PROT THR 53 OG1 ) 6.3729 ( PROT THR 53 HG1 ) 6.3729 ( PROT THR 53 CG2 ) 6.3729 ( PROT THR 53 C ) 7.9661 ( PROT THR 53 O ) 7.9661 ( PROT SER 54 N ) 7.9661 ( PROT SER 54 H ) 6.3729 ( PROT SER 54 CA ) 7.9661 ( PROT SER 54 CB ) 6.3729 ( PROT SER 54 OG ) 6.3729 ( PROT SER 54 HG ) 6.3729 ( PROT SER 54 C ) 7.9661 ( PROT SER 54 O ) 7.9661 ( PROT GLN 55 N ) 7.9661 ( PROT GLN 55 H ) 6.3729 ( PROT GLN 55 CA ) 7.9661 ( PROT GLN 55 CB ) 6.3729 ( PROT GLN 55 CG ) 6.3729 ( PROT GLN 55 CD ) 6.3729 ( PROT GLN 55 OE1 ) 6.3729 ( PROT GLN 55 NE2 ) 6.3729 ( PROT GLN 55 HE21 ) 6.3729 ( PROT GLN 55 HE22 ) 6.3729 ( PROT GLN 55 C ) 7.9661 ( PROT GLN 55 O ) 7.9661 ( PROT ASP 56 N ) 7.9661 ( PROT ASP 56 H ) 6.3729 ( PROT ASP 56 CA ) 7.9661 ( PROT ASP 56 CB ) 6.3729 ( PROT ASP 56 CG ) 6.3729 ( PROT ASP 56 OD1 ) 6.3729 ( PROT ASP 56 OD2 ) 6.3729 ( PROT ASP 56 C ) 7.9661 ( PROT ASP 56 O ) 7.9661 ( PROT ALA 57 N ) 7.9661 ( PROT ALA 57 H ) 6.3729 ( PROT ALA 57 CA ) 7.9661 ( PROT ALA 57 CB ) 6.3729 ( PROT ALA 57 C ) 7.9661 ( PROT ALA 57 O ) 7.9661 ( PROT ARG 58 N ) 7.9661 ( PROT ARG 58 H ) 6.3729 ( PROT ARG 58 CA ) 7.9661 ( PROT ARG 58 CB ) 6.3729 ( PROT ARG 58 CG ) 6.3729 ( PROT ARG 58 CD ) 6.3729 ( PROT ARG 58 NE ) 6.3729 ( PROT ARG 58 HE ) 6.3729 ( PROT ARG 58 CZ ) 6.3729 ( PROT ARG 58 NH1 ) 6.3729 ( PROT ARG 58 HH11 ) 6.3729 ( PROT ARG 58 HH12 ) 6.3729 ( PROT ARG 58 NH2 ) 6.3729 ( PROT ARG 58 HH21 ) 6.3729 ( PROT ARG 58 HH22 ) 6.3729 ( PROT ARG 58 C ) 7.9661 ( PROT ARG 58 O ) 7.9661 ( PROT PHE 59 N ) 7.9661 ( PROT PHE 59 H ) 6.3729 ( PROT PHE 59 CA ) 7.9661 ( PROT PHE 59 CB ) 6.3729 ( PROT PHE 59 CG ) 6.3729 ( PROT PHE 59 CD1 ) 6.3729 ( PROT PHE 59 CD2 ) 6.3729 ( PROT PHE 59 CE1 ) 6.3729 ( PROT PHE 59 CE2 ) 6.3729 ( PROT PHE 59 CZ ) 6.3729 ( PROT PHE 59 C ) 7.9661 ( PROT PHE 59 O ) 7.9661 ( PROT TYR 60 N ) 7.9661 ( PROT TYR 60 H ) 6.3729 ( PROT TYR 60 CA ) 7.9661 ( PROT TYR 60 CB ) 6.3729 ( PROT TYR 60 CG ) 6.3729 ( PROT TYR 60 CD1 ) 6.3729 ( PROT TYR 60 CE1 ) 6.3729 ( PROT TYR 60 CD2 ) 6.3729 ( PROT TYR 60 CE2 ) 6.3729 ( PROT TYR 60 CZ ) 6.3729 ( PROT TYR 60 OH ) 6.3729 ( PROT TYR 60 HH ) 6.3729 ( PROT TYR 60 C ) 7.9661 ( PROT TYR 60 O ) 7.9661 ( PROT ALA 61 N ) 7.9661 ( PROT ALA 61 H ) 6.3729 ( PROT ALA 61 CA ) 7.9661 ( PROT ALA 61 CB ) 6.3729 ( PROT ALA 61 C ) 7.9661 ( PROT ALA 61 O ) 7.9661 ( PROT LEU 62 N ) 7.9661 ( PROT LEU 62 H ) 6.3729 ( PROT LEU 62 CA ) 7.9661 ( PROT LEU 62 CB ) 6.3729 ( PROT LEU 62 CG ) 6.3729 ( PROT LEU 62 CD1 ) 6.3729 ( PROT LEU 62 CD2 ) 6.3729 ( PROT LEU 62 C ) 7.9661 ( PROT LEU 62 O ) 7.9661 ( PROT SER 63 N ) 7.9661 ( PROT SER 63 H ) 6.3729 ( PROT SER 63 CA ) 7.9661 ( PROT SER 63 CB ) 6.3729 ( PROT SER 63 OG ) 6.3729 ( PROT SER 63 HG ) 6.3729 ( PROT SER 63 C ) 7.9661 ( PROT SER 63 O ) 7.9661 ( PROT ALA 64 N ) 7.9661 ( PROT ALA 64 H ) 6.3729 ( PROT ALA 64 CA ) 7.9661 ( PROT ALA 64 CB ) 6.3729 ( PROT ALA 64 C ) 7.9661 ( PROT ALA 64 O ) 7.9661 ( PROT SER 65 N ) 7.9661 ( PROT SER 65 H ) 6.3729 ( PROT SER 65 CA ) 7.9661 ( PROT SER 65 CB ) 6.3729 ( PROT SER 65 OG ) 6.3729 ( PROT SER 65 HG ) 6.3729 ( PROT SER 65 C ) 7.9661 ( PROT SER 65 O ) 7.9661 ( PROT PHE 66 N ) 7.9661 ( PROT PHE 66 H ) 6.3729 ( PROT PHE 66 CA ) 7.9661 ( PROT PHE 66 CB ) 6.3729 ( PROT PHE 66 CG ) 6.3729 ( PROT PHE 66 CD1 ) 6.3729 ( PROT PHE 66 CD2 ) 6.3729 ( PROT PHE 66 CE1 ) 6.3729 ( PROT PHE 66 CE2 ) 6.3729 ( PROT PHE 66 CZ ) 6.3729 ( PROT PHE 66 C ) 7.9661 ( PROT PHE 66 O ) 7.9661 ( PROT GLU 67 N ) 7.9661 ( PROT GLU 67 H ) 6.3729 ( PROT GLU 67 CA ) 7.9661 ( PROT GLU 67 CB ) 6.3729 ( PROT GLU 67 CG ) 6.3729 ( PROT GLU 67 CD ) 6.3729 ( PROT GLU 67 OE1 ) 6.3729 ( PROT GLU 67 OE2 ) 6.3729 ( PROT GLU 67 C ) 7.9661 ( PROT GLU 67 O ) 7.9661 ( PROT PRO 68 N ) 7.9661 ( PROT PRO 68 CD ) 6.3729 ( PROT PRO 68 CA ) 7.9661 ( PROT PRO 68 CB ) 6.3729 ( PROT PRO 68 CG ) 6.3729 ( PROT PRO 68 C ) 7.9661 ( PROT PRO 68 O ) 7.9661 ( PROT PHE 69 N ) 7.9661 ( PROT PHE 69 H ) 6.3729 ( PROT PHE 69 CA ) 7.9661 ( PROT PHE 69 CB ) 6.3729 ( PROT PHE 69 CG ) 6.3729 ( PROT PHE 69 CD1 ) 6.3729 ( PROT PHE 69 CD2 ) 6.3729 ( PROT PHE 69 CE1 ) 6.3729 ( PROT PHE 69 CE2 ) 6.3729 ( PROT PHE 69 CZ ) 6.3729 ( PROT PHE 69 C ) 7.9661 ( PROT PHE 69 O ) 7.9661 ( PROT SER 70 N ) 7.9661 ( PROT SER 70 H ) 6.3729 ( PROT SER 70 CA ) 7.9661 ( PROT SER 70 CB ) 6.3729 ( PROT SER 70 OG ) 6.3729 ( PROT SER 70 HG ) 6.3729 ( PROT SER 70 C ) 7.9661 ( PROT SER 70 O ) 7.9661 ( PROT ASN 71 N ) 7.9661 ( PROT ASN 71 H ) 6.3729 ( PROT ASN 71 CA ) 7.9661 ( PROT ASN 71 CB ) 6.3729 ( PROT ASN 71 CG ) 6.3729 ( PROT ASN 71 OD1 ) 6.3729 ( PROT ASN 71 ND2 ) 6.3729 ( PROT ASN 71 HD21 ) 6.3729 ( PROT ASN 71 HD22 ) 6.3729 ( PROT ASN 71 C ) 7.9661 ( PROT ASN 71 O ) 7.9661 ( PROT LYS 72 N ) 7.9661 ( PROT LYS 72 H ) 6.3729 ( PROT LYS 72 CA ) 7.9661 ( PROT LYS 72 CB ) 6.3729 ( PROT LYS 72 CG ) 6.3729 ( PROT LYS 72 CD ) 6.3729 ( PROT LYS 72 CE ) 6.3729 ( PROT LYS 72 NZ ) 6.3729 ( PROT LYS 72 HZ1 ) 6.3729 ( PROT LYS 72 HZ2 ) 6.3729 ( PROT LYS 72 HZ3 ) 6.3729 ( PROT LYS 72 C ) 7.9661 ( PROT LYS 72 O ) 7.9661 ( PROT GLY 73 N ) 7.9661 ( PROT GLY 73 H ) 6.3729 ( PROT GLY 73 CA ) 7.9661 ( PROT GLY 73 C ) 7.9661 ( PROT GLY 73 O ) 7.9661 ( PROT GLN 74 N ) 7.9661 ( PROT GLN 74 H ) 6.3729 ( PROT GLN 74 CA ) 7.9661 ( PROT GLN 74 CB ) 6.3729 ( PROT GLN 74 CG ) 6.3729 ( PROT GLN 74 CD ) 6.3729 ( PROT GLN 74 OE1 ) 6.3729 ( PROT GLN 74 NE2 ) 6.3729 ( PROT GLN 74 HE21 ) 6.3729 ( PROT GLN 74 HE22 ) 6.3729 ( PROT GLN 74 C ) 7.9661 ( PROT GLN 74 O ) 7.9661 ( PROT THR 75 N ) 7.9661 ( PROT THR 75 H ) 6.3729 ( PROT THR 75 CA ) 7.9661 ( PROT THR 75 CB ) 6.3729 ( PROT THR 75 OG1 ) 6.3729 ( PROT THR 75 HG1 ) 6.3729 ( PROT THR 75 CG2 ) 6.3729 ( PROT THR 75 C ) 7.9661 ( PROT THR 75 O ) 7.9661 ( PROT LEU 76 N ) 7.9661 ( PROT LEU 76 H ) 6.3729 ( PROT LEU 76 CA ) 7.9661 ( PROT LEU 76 CB ) 6.3729 ( PROT LEU 76 CG ) 6.3729 ( PROT LEU 76 CD1 ) 6.3729 ( PROT LEU 76 CD2 ) 6.3729 ( PROT LEU 76 C ) 7.9661 ( PROT LEU 76 O ) 7.9661 ( PROT VAL 77 N ) 7.9661 ( PROT VAL 77 H ) 6.3729 ( PROT VAL 77 CA ) 7.9661 ( PROT VAL 77 CB ) 6.3729 ( PROT VAL 77 CG1 ) 6.3729 ( PROT VAL 77 CG2 ) 6.3729 ( PROT VAL 77 C ) 7.9661 ( PROT VAL 77 O ) 7.9661 ( PROT VAL 78 N ) 7.9661 ( PROT VAL 78 H ) 6.3729 ( PROT VAL 78 CA ) 7.9661 ( PROT VAL 78 CB ) 6.3729 ( PROT VAL 78 CG1 ) 6.3729 ( PROT VAL 78 CG2 ) 6.3729 ( PROT VAL 78 C ) 7.9661 ( PROT VAL 78 O ) 7.9661 ( PROT GLN 79 N ) 7.9661 ( PROT GLN 79 H ) 6.3729 ( PROT GLN 79 CA ) 7.9661 ( PROT GLN 79 CB ) 6.3729 ( PROT GLN 79 CG ) 6.3729 ( PROT GLN 79 CD ) 6.3729 ( PROT GLN 79 OE1 ) 6.3729 ( PROT GLN 79 NE2 ) 6.3729 ( PROT GLN 79 HE21 ) 6.3729 ( PROT GLN 79 HE22 ) 6.3729 ( PROT GLN 79 C ) 7.9661 ( PROT GLN 79 O ) 7.9661 ( PROT PHE 80 N ) 7.9661 ( PROT PHE 80 H ) 6.3729 ( PROT PHE 80 CA ) 7.9661 ( PROT PHE 80 CB ) 6.3729 ( PROT PHE 80 CG ) 6.3729 ( PROT PHE 80 CD1 ) 6.3729 ( PROT PHE 80 CD2 ) 6.3729 ( PROT PHE 80 CE1 ) 6.3729 ( PROT PHE 80 CE2 ) 6.3729 ( PROT PHE 80 CZ ) 6.3729 ( PROT PHE 80 C ) 7.9661 ( PROT PHE 80 O ) 7.9661 ( PROT THR 81 N ) 7.9661 ( PROT THR 81 H ) 6.3729 ( PROT THR 81 CA ) 7.9661 ( PROT THR 81 CB ) 6.3729 ( PROT THR 81 OG1 ) 6.3729 ( PROT THR 81 HG1 ) 6.3729 ( PROT THR 81 CG2 ) 6.3729 ( PROT THR 81 C ) 7.9661 ( PROT THR 81 O ) 7.9661 ( PROT VAL 82 N ) 7.9661 ( PROT VAL 82 H ) 6.3729 ( PROT VAL 82 CA ) 7.9661 ( PROT VAL 82 CB ) 6.3729 ( PROT VAL 82 CG1 ) 6.3729 ( PROT VAL 82 CG2 ) 6.3729 ( PROT VAL 82 C ) 7.9661 ( PROT VAL 82 O ) 7.9661 ( PROT LYS 83 N ) 7.9661 ( PROT LYS 83 H ) 6.3729 ( PROT LYS 83 CA ) 7.9661 ( PROT LYS 83 CB ) 6.3729 ( PROT LYS 83 CG ) 6.3729 ( PROT LYS 83 CD ) 6.3729 ( PROT LYS 83 CE ) 6.3729 ( PROT LYS 83 NZ ) 6.3729 ( PROT LYS 83 HZ1 ) 6.3729 ( PROT LYS 83 HZ2 ) 6.3729 ( PROT LYS 83 HZ3 ) 6.3729 ( PROT LYS 83 C ) 7.9661 ( PROT LYS 83 O ) 7.9661 ( PROT HIS 84 N ) 7.9661 ( PROT HIS 84 H ) 6.3729 ( PROT HIS 84 CA ) 7.9661 ( PROT HIS 84 CB ) 6.3729 ( PROT HIS 84 CG ) 6.3729 ( PROT HIS 84 ND1 ) 6.3729 ( PROT HIS 84 HD1 ) 6.3729 ( PROT HIS 84 CD2 ) 6.3729 ( PROT HIS 84 NE2 ) 6.3729 ( PROT HIS 84 CE1 ) 6.3729 ( PROT HIS 84 C ) 7.9661 ( PROT HIS 84 O ) 7.9661 ( PROT GLU 85 N ) 7.9661 ( PROT GLU 85 H ) 6.3729 ( PROT GLU 85 CA ) 7.9661 ( PROT GLU 85 CB ) 6.3729 ( PROT GLU 85 CG ) 6.3729 ( PROT GLU 85 CD ) 6.3729 ( PROT GLU 85 OE1 ) 6.3729 ( PROT GLU 85 OE2 ) 6.3729 ( PROT GLU 85 C ) 7.9661 ( PROT GLU 85 O ) 7.9661 ( PROT GLN 86 N ) 7.9661 ( PROT GLN 86 H ) 6.3729 ( PROT GLN 86 CA ) 7.9661 ( PROT GLN 86 CB ) 6.3729 ( PROT GLN 86 CG ) 6.3729 ( PROT GLN 86 CD ) 6.3729 ( PROT GLN 86 OE1 ) 6.3729 ( PROT GLN 86 NE2 ) 6.3729 ( PROT GLN 86 HE21 ) 6.3729 ( PROT GLN 86 HE22 ) 6.3729 ( PROT GLN 86 C ) 7.9661 ( PROT GLN 86 O ) 7.9661 ( PROT ASN 87 N ) 7.9661 ( PROT ASN 87 H ) 6.3729 ( PROT ASN 87 CA ) 7.9661 ( PROT ASN 87 CB ) 6.3729 ( PROT ASN 87 CG ) 6.3729 ( PROT ASN 87 OD1 ) 6.3729 ( PROT ASN 87 ND2 ) 6.3729 ( PROT ASN 87 HD21 ) 6.3729 ( PROT ASN 87 HD22 ) 6.3729 ( PROT ASN 87 C ) 7.9661 ( PROT ASN 87 O ) 7.9661 ( PROT ILE 88 N ) 7.9661 ( PROT ILE 88 H ) 6.3729 ( PROT ILE 88 CA ) 7.9661 ( PROT ILE 88 CB ) 6.3729 ( PROT ILE 88 CG2 ) 6.3729 ( PROT ILE 88 CG1 ) 6.3729 ( PROT ILE 88 CD ) 6.3729 ( PROT ILE 88 C ) 7.9661 ( PROT ILE 88 O ) 7.9661 ( PROT ASP 89 N ) 7.9661 ( PROT ASP 89 H ) 6.3729 ( PROT ASP 89 CA ) 7.9661 ( PROT ASP 89 CB ) 6.3729 ( PROT ASP 89 CG ) 6.3729 ( PROT ASP 89 OD1 ) 6.3729 ( PROT ASP 89 OD2 ) 6.3729 ( PROT ASP 89 C ) 7.9661 ( PROT ASP 89 O ) 7.9661 ( PROT CYS 90 N ) 7.9661 ( PROT CYS 90 H ) 6.3729 ( PROT CYS 90 CA ) 7.9661 ( PROT CYS 90 CB ) 6.3729 ( PROT CYS 90 SG ) 6.3729 ( PROT CYS 90 C ) 7.9661 ( PROT CYS 90 O ) 7.9661 ( PROT GLY 91 N ) 7.9661 ( PROT GLY 91 H ) 6.3729 ( PROT GLY 91 CA ) 7.9661 ( PROT GLY 91 C ) 7.9661 ( PROT GLY 91 O ) 7.9661 ( PROT GLY 92 N ) 7.9661 ( PROT GLY 92 H ) 6.3729 ( PROT GLY 92 CA ) 7.9661 ( PROT GLY 92 C ) 7.9661 ( PROT GLY 92 O ) 7.9661 ( PROT GLY 93 N ) 7.9661 ( PROT GLY 93 H ) 6.3729 ( PROT GLY 93 CA ) 7.9661 ( PROT GLY 93 C ) 7.9661 ( PROT GLY 93 O ) 7.9661 ( PROT TYR 94 N ) 7.9661 ( PROT TYR 94 H ) 6.3729 ( PROT TYR 94 CA ) 7.9661 ( PROT TYR 94 CB ) 6.3729 ( PROT TYR 94 CG ) 6.3729 ( PROT TYR 94 CD1 ) 6.3729 ( PROT TYR 94 CE1 ) 6.3729 ( PROT TYR 94 CD2 ) 6.3729 ( PROT TYR 94 CE2 ) 6.3729 ( PROT TYR 94 CZ ) 6.3729 ( PROT TYR 94 OH ) 6.3729 ( PROT TYR 94 HH ) 6.3729 ( PROT TYR 94 C ) 7.9661 ( PROT TYR 94 O ) 7.9661 ( PROT VAL 95 N ) 7.9661 ( PROT VAL 95 H ) 6.3729 ( PROT VAL 95 CA ) 7.9661 ( PROT VAL 95 CB ) 6.3729 ( PROT VAL 95 CG1 ) 6.3729 ( PROT VAL 95 CG2 ) 6.3729 ( PROT VAL 95 C ) 7.9661 ( PROT VAL 95 O ) 7.9661 ( PROT LYS 96 N ) 7.9661 ( PROT LYS 96 H ) 6.3729 ( PROT LYS 96 CA ) 7.9661 ( PROT LYS 96 CB ) 6.3729 ( PROT LYS 96 CG ) 6.3729 ( PROT LYS 96 CD ) 6.3729 ( PROT LYS 96 CE ) 6.3729 ( PROT LYS 96 NZ ) 6.3729 ( PROT LYS 96 HZ1 ) 6.3729 ( PROT LYS 96 HZ2 ) 6.3729 ( PROT LYS 96 HZ3 ) 6.3729 ( PROT LYS 96 C ) 7.9661 ( PROT LYS 96 O ) 7.9661 ( PROT LEU 97 N ) 7.9661 ( PROT LEU 97 H ) 6.3729 ( PROT LEU 97 CA ) 7.9661 ( PROT LEU 97 CB ) 6.3729 ( PROT LEU 97 CG ) 6.3729 ( PROT LEU 97 CD1 ) 6.3729 ( PROT LEU 97 CD2 ) 6.3729 ( PROT LEU 97 C ) 7.9661 ( PROT LEU 97 O ) 7.9661 ( PROT PHE 98 N ) 7.9661 ( PROT PHE 98 H ) 6.3729 ( PROT PHE 98 CA ) 7.9661 ( PROT PHE 98 CB ) 6.3729 ( PROT PHE 98 CG ) 6.3729 ( PROT PHE 98 CD1 ) 6.3729 ( PROT PHE 98 CD2 ) 6.3729 ( PROT PHE 98 CE1 ) 6.3729 ( PROT PHE 98 CE2 ) 6.3729 ( PROT PHE 98 CZ ) 6.3729 ( PROT PHE 98 C ) 7.9661 ( PROT PHE 98 O ) 7.9661 ( PROT PRO 99 N ) 7.9661 ( PROT PRO 99 CD ) 6.3729 ( PROT PRO 99 CA ) 7.9661 ( PROT PRO 99 CB ) 6.3729 ( PROT PRO 99 CG ) 6.3729 ( PROT PRO 99 C ) 7.9661 ( PROT PRO 99 O ) 7.9661 ( PROT ASN 100 N ) 7.9661 ( PROT ASN 100 H ) 6.3729 ( PROT ASN 100 CA ) 7.9661 ( PROT ASN 100 CB ) 6.3729 ( PROT ASN 100 CG ) 6.3729 ( PROT ASN 100 OD1 ) 6.3729 ( PROT ASN 100 ND2 ) 6.3729 ( PROT ASN 100 HD21 ) 6.3729 ( PROT ASN 100 HD22 ) 6.3729 ( PROT ASN 100 C ) 7.9661 ( PROT ASN 100 O ) 7.9661 ( PROT SER 101 N ) 7.9661 ( PROT SER 101 H ) 6.3729 ( PROT SER 101 CA ) 7.9661 ( PROT SER 101 CB ) 6.3729 ( PROT SER 101 OG ) 6.3729 ( PROT SER 101 HG ) 6.3729 ( PROT SER 101 C ) 7.9661 ( PROT SER 101 O ) 7.9661 ( PROT LEU 102 N ) 7.9661 ( PROT LEU 102 H ) 6.3729 ( PROT LEU 102 CA ) 7.9661 ( PROT LEU 102 CB ) 6.3729 ( PROT LEU 102 CG ) 6.3729 ( PROT LEU 102 CD1 ) 6.3729 ( PROT LEU 102 CD2 ) 6.3729 ( PROT LEU 102 C ) 7.9661 ( PROT LEU 102 O ) 7.9661 ( PROT ASP 103 N ) 7.9661 ( PROT ASP 103 H ) 6.3729 ( PROT ASP 103 CA ) 7.9661 ( PROT ASP 103 CB ) 6.3729 ( PROT ASP 103 CG ) 6.3729 ( PROT ASP 103 OD1 ) 6.3729 ( PROT ASP 103 OD2 ) 6.3729 ( PROT ASP 103 C ) 7.9661 ( PROT ASP 103 O ) 7.9661 ( PROT GLN 104 N ) 7.9661 ( PROT GLN 104 H ) 6.3729 ( PROT GLN 104 CA ) 7.9661 ( PROT GLN 104 CB ) 6.3729 ( PROT GLN 104 CG ) 6.3729 ( PROT GLN 104 CD ) 6.3729 ( PROT GLN 104 OE1 ) 6.3729 ( PROT GLN 104 NE2 ) 6.3729 ( PROT GLN 104 HE21 ) 6.3729 ( PROT GLN 104 HE22 ) 6.3729 ( PROT GLN 104 C ) 7.9661 ( PROT GLN 104 O ) 7.9661 ( PROT THR 105 N ) 7.9661 ( PROT THR 105 H ) 6.3729 ( PROT THR 105 CA ) 7.9661 ( PROT THR 105 CB ) 6.3729 ( PROT THR 105 OG1 ) 6.3729 ( PROT THR 105 HG1 ) 6.3729 ( PROT THR 105 CG2 ) 6.3729 ( PROT THR 105 C ) 7.9661 ( PROT THR 105 O ) 7.9661 ( PROT ASP 106 N ) 7.9661 ( PROT ASP 106 H ) 6.3729 ( PROT ASP 106 CA ) 7.9661 ( PROT ASP 106 CB ) 6.3729 ( PROT ASP 106 CG ) 6.3729 ( PROT ASP 106 OD1 ) 6.3729 ( PROT ASP 106 OD2 ) 6.3729 ( PROT ASP 106 C ) 7.9661 ( PROT ASP 106 O ) 7.9661 ( PROT MET 107 N ) 7.9661 ( PROT MET 107 H ) 6.3729 ( PROT MET 107 CA ) 7.9661 ( PROT MET 107 CB ) 6.3729 ( PROT MET 107 CG ) 6.3729 ( PROT MET 107 SD ) 6.3729 ( PROT MET 107 CE ) 6.3729 ( PROT MET 107 C ) 7.9661 ( PROT MET 107 O ) 7.9661 ( PROT HIS 108 N ) 7.9661 ( PROT HIS 108 H ) 6.3729 ( PROT HIS 108 CA ) 7.9661 ( PROT HIS 108 CB ) 6.3729 ( PROT HIS 108 CG ) 6.3729 ( PROT HIS 108 ND1 ) 6.3729 ( PROT HIS 108 HD1 ) 6.3729 ( PROT HIS 108 CD2 ) 6.3729 ( PROT HIS 108 NE2 ) 6.3729 ( PROT HIS 108 CE1 ) 6.3729 ( PROT HIS 108 C ) 7.9661 ( PROT HIS 108 O ) 7.9661 ( PROT GLY 109 N ) 7.9661 ( PROT GLY 109 H ) 6.3729 ( PROT GLY 109 CA ) 7.9661 ( PROT GLY 109 C ) 7.9661 ( PROT GLY 109 O ) 7.9661 ( PROT ASP 110 N ) 7.9661 ( PROT ASP 110 H ) 6.3729 ( PROT ASP 110 CA ) 7.9661 ( PROT ASP 110 CB ) 6.3729 ( PROT ASP 110 CG ) 6.3729 ( PROT ASP 110 OD1 ) 6.3729 ( PROT ASP 110 OD2 ) 6.3729 ( PROT ASP 110 C ) 7.9661 ( PROT ASP 110 O ) 7.9661 ( PROT SER 111 N ) 7.9661 ( PROT SER 111 H ) 6.3729 ( PROT SER 111 CA ) 7.9661 ( PROT SER 111 CB ) 6.3729 ( PROT SER 111 OG ) 6.3729 ( PROT SER 111 HG ) 6.3729 ( PROT SER 111 C ) 7.9661 ( PROT SER 111 O ) 7.9661 ( PROT GLU 112 N ) 7.9661 ( PROT GLU 112 H ) 6.3729 ( PROT GLU 112 CA ) 7.9661 ( PROT GLU 112 CB ) 6.3729 ( PROT GLU 112 CG ) 6.3729 ( PROT GLU 112 CD ) 6.3729 ( PROT GLU 112 OE1 ) 6.3729 ( PROT GLU 112 OE2 ) 6.3729 ( PROT GLU 112 C ) 7.9661 ( PROT GLU 112 O ) 7.9661 ( PROT TYR 113 N ) 7.9661 ( PROT TYR 113 H ) 6.3729 ( PROT TYR 113 CA ) 7.9661 ( PROT TYR 113 CB ) 6.3729 ( PROT TYR 113 CG ) 6.3729 ( PROT TYR 113 CD1 ) 6.3729 ( PROT TYR 113 CE1 ) 6.3729 ( PROT TYR 113 CD2 ) 6.3729 ( PROT TYR 113 CE2 ) 6.3729 ( PROT TYR 113 CZ ) 6.3729 ( PROT TYR 113 OH ) 6.3729 ( PROT TYR 113 HH ) 6.3729 ( PROT TYR 113 C ) 7.9661 ( PROT TYR 113 O ) 7.9661 ( PROT ASN 114 N ) 7.9661 ( PROT ASN 114 H ) 6.3729 ( PROT ASN 114 CA ) 7.9661 ( PROT ASN 114 CB ) 6.3729 ( PROT ASN 114 CG ) 6.3729 ( PROT ASN 114 OD1 ) 6.3729 ( PROT ASN 114 ND2 ) 6.3729 ( PROT ASN 114 HD21 ) 6.3729 ( PROT ASN 114 HD22 ) 6.3729 ( PROT ASN 114 C ) 7.9661 ( PROT ASN 114 O ) 7.9661 ( PROT ILE 115 N ) 7.9661 ( PROT ILE 115 H ) 6.3729 ( PROT ILE 115 CA ) 7.9661 ( PROT ILE 115 CB ) 6.3729 ( PROT ILE 115 CG2 ) 6.3729 ( PROT ILE 115 CG1 ) 6.3729 ( PROT ILE 115 CD ) 6.3729 ( PROT ILE 115 C ) 7.9661 ( PROT ILE 115 O ) 7.9661 ( PROT MET 116 N ) 7.9661 ( PROT MET 116 H ) 6.3729 ( PROT MET 116 CA ) 7.9661 ( PROT MET 116 CB ) 6.3729 ( PROT MET 116 CG ) 6.3729 ( PROT MET 116 SD ) 6.3729 ( PROT MET 116 CE ) 6.3729 ( PROT MET 116 C ) 7.9661 ( PROT MET 116 O ) 7.9661 ( PROT PHE 117 N ) 7.9661 ( PROT PHE 117 H ) 6.3729 ( PROT PHE 117 CA ) 7.9661 ( PROT PHE 117 CB ) 6.3729 ( PROT PHE 117 CG ) 6.3729 ( PROT PHE 117 CD1 ) 6.3729 ( PROT PHE 117 CD2 ) 6.3729 ( PROT PHE 117 CE1 ) 6.3729 ( PROT PHE 117 CE2 ) 6.3729 ( PROT PHE 117 CZ ) 6.3729 ( PROT PHE 117 C ) 7.9661 ( PROT PHE 117 O ) 7.9661 ( PROT GLY 118 N ) 7.9661 ( PROT GLY 118 H ) 6.3729 ( PROT GLY 118 CA ) 7.9661 ( PROT GLY 118 C ) 7.9661 ( PROT GLY 118 O ) 7.9661 ( PROT PRO 119 N ) 7.9661 ( PROT PRO 119 CD ) 6.3729 ( PROT PRO 119 CA ) 7.9661 ( PROT PRO 119 CB ) 6.3729 ( PROT PRO 119 CG ) 6.3729 ( PROT PRO 119 C ) 7.9661 ( PROT PRO 119 O ) 7.9661 ( PROT ASP 120 N ) 7.9661 ( PROT ASP 120 H ) 6.3729 ( PROT ASP 120 CA ) 7.9661 ( PROT ASP 120 CB ) 6.3729 ( PROT ASP 120 CG ) 6.3729 ( PROT ASP 120 OD1 ) 6.3729 ( PROT ASP 120 OD2 ) 6.3729 ( PROT ASP 120 C ) 7.9661 ( PROT ASP 120 O ) 7.9661 ( PROT ILE 121 N ) 7.9661 ( PROT ILE 121 H ) 6.3729 ( PROT ILE 121 CA ) 7.9661 ( PROT ILE 121 CB ) 6.3729 ( PROT ILE 121 CG2 ) 6.3729 ( PROT ILE 121 CG1 ) 6.3729 ( PROT ILE 121 CD ) 6.3729 ( PROT ILE 121 C ) 7.9661 ( PROT ILE 121 O ) 7.9661 ( PROT CYS 122 N ) 7.9661 ( PROT CYS 122 H ) 6.3729 ( PROT CYS 122 CA ) 7.9661 ( PROT CYS 122 CB ) 6.3729 ( PROT CYS 122 SG ) 6.3729 ( PROT CYS 122 C ) 7.9661 ( PROT CYS 122 O ) 7.9661 ( PROT GLY 123 N ) 7.9661 ( PROT GLY 123 H ) 6.3729 ( PROT GLY 123 CA ) 7.9661 ( PROT GLY 123 C ) 7.9661 ( PROT GLY 123 O ) 7.9661 ( PROT PRO 124 N ) 7.9661 ( PROT PRO 124 CD ) 6.3729 ( PROT PRO 124 CA ) 7.9661 ( PROT PRO 124 CB ) 6.3729 ( PROT PRO 124 CG ) 6.3729 ( PROT PRO 124 C ) 7.9661 ( PROT PRO 124 O ) 7.9661 ( PROT GLY 125 N ) 7.9661 ( PROT GLY 125 H ) 6.3729 ( PROT GLY 125 CA ) 7.9661 ( PROT GLY 125 C ) 7.9661 ( PROT GLY 125 O ) 7.9661 ( PROT THR 126 N ) 7.9661 ( PROT THR 126 H ) 6.3729 ( PROT THR 126 CA ) 7.9661 ( PROT THR 126 CB ) 6.3729 ( PROT THR 126 OG1 ) 6.3729 ( PROT THR 126 HG1 ) 6.3729 ( PROT THR 126 CG2 ) 6.3729 ( PROT THR 126 C ) 7.9661 ( PROT THR 126 O ) 7.9661 ( PROT LYS 127 N ) 7.9661 ( PROT LYS 127 H ) 6.3729 ( PROT LYS 127 CA ) 7.9661 ( PROT LYS 127 CB ) 6.3729 ( PROT LYS 127 CG ) 6.3729 ( PROT LYS 127 CD ) 6.3729 ( PROT LYS 127 CE ) 6.3729 ( PROT LYS 127 NZ ) 6.3729 ( PROT LYS 127 HZ1 ) 6.3729 ( PROT LYS 127 HZ2 ) 6.3729 ( PROT LYS 127 HZ3 ) 6.3729 ( PROT LYS 127 C ) 7.9661 ( PROT LYS 127 O ) 7.9661 ( PROT LYS 128 N ) 7.9661 ( PROT LYS 128 H ) 6.3729 ( PROT LYS 128 CA ) 7.9661 ( PROT LYS 128 CB ) 6.3729 ( PROT LYS 128 CG ) 6.3729 ( PROT LYS 128 CD ) 6.3729 ( PROT LYS 128 CE ) 6.3729 ( PROT LYS 128 NZ ) 6.3729 ( PROT LYS 128 HZ1 ) 6.3729 ( PROT LYS 128 HZ2 ) 6.3729 ( PROT LYS 128 HZ3 ) 6.3729 ( PROT LYS 128 C ) 7.9661 ( PROT LYS 128 O ) 7.9661 ( PROT VAL 129 N ) 7.9661 ( PROT VAL 129 H ) 6.3729 ( PROT VAL 129 CA ) 7.9661 ( PROT VAL 129 CB ) 6.3729 ( PROT VAL 129 CG1 ) 6.3729 ( PROT VAL 129 CG2 ) 6.3729 ( PROT VAL 129 C ) 7.9661 ( PROT VAL 129 O ) 7.9661 ( PROT HIS 130 N ) 7.9661 ( PROT HIS 130 H ) 6.3729 ( PROT HIS 130 CA ) 7.9661 ( PROT HIS 130 CB ) 6.3729 ( PROT HIS 130 CG ) 6.3729 ( PROT HIS 130 ND1 ) 6.3729 ( PROT HIS 130 HD1 ) 6.3729 ( PROT HIS 130 CD2 ) 6.3729 ( PROT HIS 130 NE2 ) 6.3729 ( PROT HIS 130 CE1 ) 6.3729 ( PROT HIS 130 C ) 7.9661 ( PROT HIS 130 O ) 7.9661 ( PROT VAL 131 N ) 7.9661 ( PROT VAL 131 H ) 6.3729 ( PROT VAL 131 CA ) 7.9661 ( PROT VAL 131 CB ) 6.3729 ( PROT VAL 131 CG1 ) 6.3729 ( PROT VAL 131 CG2 ) 6.3729 ( PROT VAL 131 C ) 7.9661 ( PROT VAL 131 O ) 7.9661 ( PROT ILE 132 N ) 7.9661 ( PROT ILE 132 H ) 6.3729 ( PROT ILE 132 CA ) 7.9661 ( PROT ILE 132 CB ) 6.3729 ( PROT ILE 132 CG2 ) 6.3729 ( PROT ILE 132 CG1 ) 6.3729 ( PROT ILE 132 CD ) 6.3729 ( PROT ILE 132 C ) 7.9661 ( PROT ILE 132 O ) 7.9661 ( PROT PHE 133 N ) 7.9661 ( PROT PHE 133 H ) 6.3729 ( PROT PHE 133 CA ) 7.9661 ( PROT PHE 133 CB ) 6.3729 ( PROT PHE 133 CG ) 6.3729 ( PROT PHE 133 CD1 ) 6.3729 ( PROT PHE 133 CD2 ) 6.3729 ( PROT PHE 133 CE1 ) 6.3729 ( PROT PHE 133 CE2 ) 6.3729 ( PROT PHE 133 CZ ) 6.3729 ( PROT PHE 133 C ) 7.9661 ( PROT PHE 133 O ) 7.9661 ( PROT ASN 134 N ) 7.9661 ( PROT ASN 134 H ) 6.3729 ( PROT ASN 134 CA ) 7.9661 ( PROT ASN 134 CB ) 6.3729 ( PROT ASN 134 CG ) 6.3729 ( PROT ASN 134 OD1 ) 6.3729 ( PROT ASN 134 ND2 ) 6.3729 ( PROT ASN 134 HD21 ) 6.3729 ( PROT ASN 134 HD22 ) 6.3729 ( PROT ASN 134 C ) 7.9661 ( PROT ASN 134 O ) 7.9661 ( PROT TYR 135 N ) 7.9661 ( PROT TYR 135 H ) 6.3729 ( PROT TYR 135 CA ) 7.9661 ( PROT TYR 135 CB ) 6.3729 ( PROT TYR 135 CG ) 6.3729 ( PROT TYR 135 CD1 ) 6.3729 ( PROT TYR 135 CE1 ) 6.3729 ( PROT TYR 135 CD2 ) 6.3729 ( PROT TYR 135 CE2 ) 6.3729 ( PROT TYR 135 CZ ) 6.3729 ( PROT TYR 135 OH ) 6.3729 ( PROT TYR 135 HH ) 6.3729 ( PROT TYR 135 C ) 7.9661 ( PROT TYR 135 O ) 7.9661 ( PROT LYS 136 N ) 7.9661 ( PROT LYS 136 H ) 6.3729 ( PROT LYS 136 CA ) 7.9661 ( PROT LYS 136 CB ) 6.3729 ( PROT LYS 136 CG ) 6.3729 ( PROT LYS 136 CD ) 6.3729 ( PROT LYS 136 CE ) 6.3729 ( PROT LYS 136 NZ ) 6.3729 ( PROT LYS 136 HZ1 ) 6.3729 ( PROT LYS 136 HZ2 ) 6.3729 ( PROT LYS 136 HZ3 ) 6.3729 ( PROT LYS 136 C ) 7.9661 ( PROT LYS 136 O ) 7.9661 ( PROT GLY 137 N ) 7.9661 ( PROT GLY 137 H ) 6.3729 ( PROT GLY 137 CA ) 7.9661 ( PROT GLY 137 C ) 7.9661 ( PROT GLY 137 O ) 7.9661 ( PROT LYS 138 N ) 7.9661 ( PROT LYS 138 H ) 6.3729 ( PROT LYS 138 CA ) 7.9661 ( PROT LYS 138 CB ) 6.3729 ( PROT LYS 138 CG ) 6.3729 ( PROT LYS 138 CD ) 6.3729 ( PROT LYS 138 CE ) 6.3729 ( PROT LYS 138 NZ ) 6.3729 ( PROT LYS 138 HZ1 ) 6.3729 ( PROT LYS 138 HZ2 ) 6.3729 ( PROT LYS 138 HZ3 ) 6.3729 ( PROT LYS 138 C ) 7.9661 ( PROT LYS 138 O ) 7.9661 ( PROT ASN 139 N ) 7.9661 ( PROT ASN 139 H ) 6.3729 ( PROT ASN 139 CA ) 7.9661 ( PROT ASN 139 CB ) 6.3729 ( PROT ASN 139 CG ) 6.3729 ( PROT ASN 139 OD1 ) 6.3729 ( PROT ASN 139 ND2 ) 6.3729 ( PROT ASN 139 HD21 ) 6.3729 ( PROT ASN 139 HD22 ) 6.3729 ( PROT ASN 139 C ) 7.9661 ( PROT ASN 139 O ) 7.9661 ( PROT VAL 140 N ) 7.9661 ( PROT VAL 140 H ) 6.3729 ( PROT VAL 140 CA ) 7.9661 ( PROT VAL 140 CB ) 6.3729 ( PROT VAL 140 CG1 ) 6.3729 ( PROT VAL 140 CG2 ) 6.3729 ( PROT VAL 140 C ) 7.9661 ( PROT VAL 140 O ) 7.9661 ( PROT LEU 141 N ) 7.9661 ( PROT LEU 141 H ) 6.3729 ( PROT LEU 141 CA ) 7.9661 ( PROT LEU 141 CB ) 6.3729 ( PROT LEU 141 CG ) 6.3729 ( PROT LEU 141 CD1 ) 6.3729 ( PROT LEU 141 CD2 ) 6.3729 ( PROT LEU 141 C ) 7.9661 ( PROT LEU 141 O ) 7.9661 ( PROT ILE 142 N ) 7.9661 ( PROT ILE 142 H ) 6.3729 ( PROT ILE 142 CA ) 7.9661 ( PROT ILE 142 CB ) 6.3729 ( PROT ILE 142 CG2 ) 6.3729 ( PROT ILE 142 CG1 ) 6.3729 ( PROT ILE 142 CD ) 6.3729 ( PROT ILE 142 C ) 7.9661 ( PROT ILE 142 O ) 7.9661 ( PROT ASN 143 N ) 7.9661 ( PROT ASN 143 H ) 6.3729 ( PROT ASN 143 CA ) 7.9661 ( PROT ASN 143 CB ) 6.3729 ( PROT ASN 143 CG ) 6.3729 ( PROT ASN 143 OD1 ) 6.3729 ( PROT ASN 143 ND2 ) 6.3729 ( PROT ASN 143 HD21 ) 6.3729 ( PROT ASN 143 HD22 ) 6.3729 ( PROT ASN 143 C ) 7.9661 ( PROT ASN 143 O ) 7.9661 ( PROT LYS 144 N ) 7.9661 ( PROT LYS 144 H ) 6.3729 ( PROT LYS 144 CA ) 7.9661 ( PROT LYS 144 CB ) 6.3729 ( PROT LYS 144 CG ) 6.3729 ( PROT LYS 144 CD ) 6.3729 ( PROT LYS 144 CE ) 6.3729 ( PROT LYS 144 NZ ) 6.3729 ( PROT LYS 144 HZ1 ) 6.3729 ( PROT LYS 144 HZ2 ) 6.3729 ( PROT LYS 144 HZ3 ) 6.3729 ( PROT LYS 144 C ) 7.9661 ( PROT LYS 144 O ) 7.9661 ( PROT ASP 145 N ) 7.9661 ( PROT ASP 145 H ) 6.3729 ( PROT ASP 145 CA ) 7.9661 ( PROT ASP 145 CB ) 6.3729 ( PROT ASP 145 CG ) 6.3729 ( PROT ASP 145 OD1 ) 6.3729 ( PROT ASP 145 OD2 ) 6.3729 ( PROT ASP 145 C ) 7.9661 ( PROT ASP 145 O ) 7.9661 ( PROT ILE 146 N ) 7.9661 ( PROT ILE 146 H ) 6.3729 ( PROT ILE 146 CA ) 7.9661 ( PROT ILE 146 CB ) 6.3729 ( PROT ILE 146 CG2 ) 6.3729 ( PROT ILE 146 CG1 ) 6.3729 ( PROT ILE 146 CD ) 6.3729 ( PROT ILE 146 C ) 7.9661 ( PROT ILE 146 O ) 7.9661 ( PROT ARG 147 N ) 7.9661 ( PROT ARG 147 H ) 6.3729 ( PROT ARG 147 CA ) 7.9661 ( PROT ARG 147 CB ) 6.3729 ( PROT ARG 147 CG ) 6.3729 ( PROT ARG 147 CD ) 6.3729 ( PROT ARG 147 NE ) 6.3729 ( PROT ARG 147 HE ) 6.3729 ( PROT ARG 147 CZ ) 6.3729 ( PROT ARG 147 NH1 ) 6.3729 ( PROT ARG 147 HH11 ) 6.3729 ( PROT ARG 147 HH12 ) 6.3729 ( PROT ARG 147 NH2 ) 6.3729 ( PROT ARG 147 HH21 ) 6.3729 ( PROT ARG 147 HH22 ) 6.3729 ( PROT ARG 147 C ) 7.9661 ( PROT ARG 147 O ) 7.9661 ( PROT CYS 148 N ) 7.9661 ( PROT CYS 148 H ) 6.3729 ( PROT CYS 148 CA ) 7.9661 ( PROT CYS 148 CB ) 6.3729 ( PROT CYS 148 SG ) 6.3729 ( PROT CYS 148 C ) 7.9661 ( PROT CYS 148 O ) 7.9661 ( PROT LYS 149 N ) 7.9661 ( PROT LYS 149 H ) 6.3729 ( PROT LYS 149 CA ) 7.9661 ( PROT LYS 149 CB ) 6.3729 ( PROT LYS 149 CG ) 6.3729 ( PROT LYS 149 CD ) 6.3729 ( PROT LYS 149 CE ) 6.3729 ( PROT LYS 149 NZ ) 6.3729 ( PROT LYS 149 HZ1 ) 6.3729 ( PROT LYS 149 HZ2 ) 6.3729 ( PROT LYS 149 HZ3 ) 6.3729 ( PROT LYS 149 C ) 7.9661 ( PROT LYS 149 O ) 7.9661 ( PROT ASP 150 N ) 7.9661 ( PROT ASP 150 H ) 6.3729 ( PROT ASP 150 CA ) 7.9661 ( PROT ASP 150 CB ) 6.3729 ( PROT ASP 150 CG ) 6.3729 ( PROT ASP 150 OD1 ) 6.3729 ( PROT ASP 150 OD2 ) 6.3729 ( PROT ASP 150 C ) 7.9661 ( PROT ASP 150 O ) 7.9661 ( PROT ASP 151 N ) 7.9661 ( PROT ASP 151 H ) 6.3729 ( PROT ASP 151 CA ) 7.9661 ( PROT ASP 151 CB ) 6.3729 ( PROT ASP 151 CG ) 6.3729 ( PROT ASP 151 OD1 ) 6.3729 ( PROT ASP 151 OD2 ) 6.3729 ( PROT ASP 151 C ) 7.9661 ( PROT ASP 151 O ) 7.9661 ( PROT GLU 152 N ) 7.9661 ( PROT GLU 152 H ) 6.3729 ( PROT GLU 152 CA ) 7.9661 ( PROT GLU 152 CB ) 6.3729 ( PROT GLU 152 CG ) 6.3729 ( PROT GLU 152 CD ) 6.3729 ( PROT GLU 152 OE1 ) 6.3729 ( PROT GLU 152 OE2 ) 6.3729 ( PROT GLU 152 C ) 7.9661 ( PROT GLU 152 O ) 7.9661 ( PROT PHE 153 N ) 7.9661 ( PROT PHE 153 H ) 6.3729 ( PROT PHE 153 CA ) 7.9661 ( PROT PHE 153 CB ) 6.3729 ( PROT PHE 153 CG ) 6.3729 ( PROT PHE 153 CD1 ) 6.3729 ( PROT PHE 153 CD2 ) 6.3729 ( PROT PHE 153 CE1 ) 6.3729 ( PROT PHE 153 CE2 ) 6.3729 ( PROT PHE 153 CZ ) 6.3729 ( PROT PHE 153 C ) 7.9661 ( PROT PHE 153 O ) 7.9661 ( PROT THR 154 N ) 7.9661 ( PROT THR 154 H ) 6.3729 ( PROT THR 154 CA ) 7.9661 ( PROT THR 154 CB ) 6.3729 ( PROT THR 154 OG1 ) 6.3729 ( PROT THR 154 HG1 ) 6.3729 ( PROT THR 154 CG2 ) 6.3729 ( PROT THR 154 C ) 7.9661 ( PROT THR 154 O ) 7.9661 ( PROT HIS 155 N ) 7.9661 ( PROT HIS 155 H ) 6.3729 ( PROT HIS 155 CA ) 7.9661 ( PROT HIS 155 CB ) 6.3729 ( PROT HIS 155 CG ) 6.3729 ( PROT HIS 155 ND1 ) 6.3729 ( PROT HIS 155 HD1 ) 6.3729 ( PROT HIS 155 CD2 ) 6.3729 ( PROT HIS 155 NE2 ) 6.3729 ( PROT HIS 155 CE1 ) 6.3729 ( PROT HIS 155 C ) 7.9661 ( PROT HIS 155 O ) 7.9661 ( PROT LEU 156 N ) 7.9661 ( PROT LEU 156 H ) 6.3729 ( PROT LEU 156 CA ) 7.9661 ( PROT LEU 156 CB ) 6.3729 ( PROT LEU 156 CG ) 6.3729 ( PROT LEU 156 CD1 ) 6.3729 ( PROT LEU 156 CD2 ) 6.3729 ( PROT LEU 156 C ) 7.9661 ( PROT LEU 156 O ) 7.9661 ( PROT TYR 157 N ) 7.9661 ( PROT TYR 157 H ) 6.3729 ( PROT TYR 157 CA ) 7.9661 ( PROT TYR 157 CB ) 6.3729 ( PROT TYR 157 CG ) 6.3729 ( PROT TYR 157 CD1 ) 6.3729 ( PROT TYR 157 CE1 ) 6.3729 ( PROT TYR 157 CD2 ) 6.3729 ( PROT TYR 157 CE2 ) 6.3729 ( PROT TYR 157 CZ ) 6.3729 ( PROT TYR 157 OH ) 6.3729 ( PROT TYR 157 HH ) 6.3729 ( PROT TYR 157 C ) 7.9661 ( PROT TYR 157 O ) 7.9661 ( PROT THR 158 N ) 7.9661 ( PROT THR 158 H ) 6.3729 ( PROT THR 158 CA ) 7.9661 ( PROT THR 158 CB ) 6.3729 ( PROT THR 158 OG1 ) 6.3729 ( PROT THR 158 HG1 ) 6.3729 ( PROT THR 158 CG2 ) 6.3729 ( PROT THR 158 C ) 7.9661 ( PROT THR 158 O ) 7.9661 ( PROT LEU 159 N ) 7.9661 ( PROT LEU 159 H ) 6.3729 ( PROT LEU 159 CA ) 7.9661 ( PROT LEU 159 CB ) 6.3729 ( PROT LEU 159 CG ) 6.3729 ( PROT LEU 159 CD1 ) 6.3729 ( PROT LEU 159 CD2 ) 6.3729 ( PROT LEU 159 C ) 7.9661 ( PROT LEU 159 O ) 7.9661 ( PROT ILE 160 N ) 7.9661 ( PROT ILE 160 H ) 6.3729 ( PROT ILE 160 CA ) 7.9661 ( PROT ILE 160 CB ) 6.3729 ( PROT ILE 160 CG2 ) 6.3729 ( PROT ILE 160 CG1 ) 6.3729 ( PROT ILE 160 CD ) 6.3729 ( PROT ILE 160 C ) 7.9661 ( PROT ILE 160 O ) 7.9661 ( PROT VAL 161 N ) 7.9661 ( PROT VAL 161 H ) 6.3729 ( PROT VAL 161 CA ) 7.9661 ( PROT VAL 161 CB ) 6.3729 ( PROT VAL 161 CG1 ) 6.3729 ( PROT VAL 161 CG2 ) 6.3729 ( PROT VAL 161 C ) 7.9661 ( PROT VAL 161 O ) 7.9661 ( PROT ARG 162 N ) 7.9661 ( PROT ARG 162 H ) 6.3729 ( PROT ARG 162 CA ) 7.9661 ( PROT ARG 162 CB ) 6.3729 ( PROT ARG 162 CG ) 6.3729 ( PROT ARG 162 CD ) 6.3729 ( PROT ARG 162 NE ) 6.3729 ( PROT ARG 162 HE ) 6.3729 ( PROT ARG 162 CZ ) 6.3729 ( PROT ARG 162 NH1 ) 6.3729 ( PROT ARG 162 HH11 ) 6.3729 ( PROT ARG 162 HH12 ) 6.3729 ( PROT ARG 162 NH2 ) 6.3729 ( PROT ARG 162 HH21 ) 6.3729 ( PROT ARG 162 HH22 ) 6.3729 ( PROT ARG 162 C ) 7.9661 ( PROT ARG 162 O ) 7.9661 ( PROT PRO 163 N ) 7.9661 ( PROT PRO 163 CD ) 6.3729 ( PROT PRO 163 CA ) 7.9661 ( PROT PRO 163 CB ) 6.3729 ( PROT PRO 163 CG ) 6.3729 ( PROT PRO 163 C ) 7.9661 ( PROT PRO 163 O ) 7.9661 ( PROT ASP 164 N ) 7.9661 ( PROT ASP 164 H ) 6.3729 ( PROT ASP 164 CA ) 7.9661 ( PROT ASP 164 CB ) 6.3729 ( PROT ASP 164 CG ) 6.3729 ( PROT ASP 164 OD1 ) 6.3729 ( PROT ASP 164 OD2 ) 6.3729 ( PROT ASP 164 C ) 7.9661 ( PROT ASP 164 O ) 7.9661 ( PROT ASN 165 N ) 7.9661 ( PROT ASN 165 H ) 6.3729 ( PROT ASN 165 CA ) 7.9661 ( PROT ASN 165 CB ) 6.3729 ( PROT ASN 165 CG ) 6.3729 ( PROT ASN 165 OD1 ) 6.3729 ( PROT ASN 165 ND2 ) 6.3729 ( PROT ASN 165 HD21 ) 6.3729 ( PROT ASN 165 HD22 ) 6.3729 ( PROT ASN 165 C ) 7.9661 ( PROT ASN 165 O ) 7.9661 ( PROT THR 166 N ) 7.9661 ( PROT THR 166 H ) 6.3729 ( PROT THR 166 CA ) 7.9661 ( PROT THR 166 CB ) 6.3729 ( PROT THR 166 OG1 ) 6.3729 ( PROT THR 166 HG1 ) 6.3729 ( PROT THR 166 CG2 ) 6.3729 ( PROT THR 166 C ) 7.9661 ( PROT THR 166 O ) 7.9661 ( PROT TYR 167 N ) 7.9661 ( PROT TYR 167 H ) 6.3729 ( PROT TYR 167 CA ) 7.9661 ( PROT TYR 167 CB ) 6.3729 ( PROT TYR 167 CG ) 6.3729 ( PROT TYR 167 CD1 ) 6.3729 ( PROT TYR 167 CE1 ) 6.3729 ( PROT TYR 167 CD2 ) 6.3729 ( PROT TYR 167 CE2 ) 6.3729 ( PROT TYR 167 CZ ) 6.3729 ( PROT TYR 167 OH ) 6.3729 ( PROT TYR 167 HH ) 6.3729 ( PROT TYR 167 C ) 7.9661 ( PROT TYR 167 O ) 7.9661 ( PROT GLU 168 N ) 7.9661 ( PROT GLU 168 H ) 6.3729 ( PROT GLU 168 CA ) 7.9661 ( PROT GLU 168 CB ) 6.3729 ( PROT GLU 168 CG ) 6.3729 ( PROT GLU 168 CD ) 6.3729 ( PROT GLU 168 OE1 ) 6.3729 ( PROT GLU 168 OE2 ) 6.3729 ( PROT GLU 168 C ) 7.9661 ( PROT GLU 168 O ) 7.9661 ( PROT VAL 169 N ) 7.9661 ( PROT VAL 169 H ) 6.3729 ( PROT VAL 169 CA ) 7.9661 ( PROT VAL 169 CB ) 6.3729 ( PROT VAL 169 CG1 ) 6.3729 ( PROT VAL 169 CG2 ) 6.3729 ( PROT VAL 169 C ) 7.9661 ( PROT VAL 169 O ) 7.9661 ( PROT LYS 170 N ) 7.9661 ( PROT LYS 170 H ) 6.3729 ( PROT LYS 170 CA ) 7.9661 ( PROT LYS 170 CB ) 6.3729 ( PROT LYS 170 CG ) 6.3729 ( PROT LYS 170 CD ) 6.3729 ( PROT LYS 170 CE ) 6.3729 ( PROT LYS 170 NZ ) 6.3729 ( PROT LYS 170 HZ1 ) 6.3729 ( PROT LYS 170 HZ2 ) 6.3729 ( PROT LYS 170 HZ3 ) 6.3729 ( PROT LYS 170 C ) 7.9661 ( PROT LYS 170 O ) 7.9661 ( PROT ILE 171 N ) 7.9661 ( PROT ILE 171 H ) 6.3729 ( PROT ILE 171 CA ) 7.9661 ( PROT ILE 171 CB ) 6.3729 ( PROT ILE 171 CG2 ) 6.3729 ( PROT ILE 171 CG1 ) 6.3729 ( PROT ILE 171 CD ) 6.3729 ( PROT ILE 171 C ) 7.9661 ( PROT ILE 171 O ) 7.9661 ( PROT ASP 172 N ) 7.9661 ( PROT ASP 172 H ) 6.3729 ( PROT ASP 172 CA ) 7.9661 ( PROT ASP 172 CB ) 6.3729 ( PROT ASP 172 CG ) 6.3729 ( PROT ASP 172 OD1 ) 6.3729 ( PROT ASP 172 OD2 ) 6.3729 ( PROT ASP 172 C ) 7.9661 ( PROT ASP 172 O ) 7.9661 ( PROT ASN 173 N ) 7.9661 ( PROT ASN 173 H ) 6.3729 ( PROT ASN 173 CA ) 7.9661 ( PROT ASN 173 CB ) 6.3729 ( PROT ASN 173 CG ) 6.3729 ( PROT ASN 173 OD1 ) 6.3729 ( PROT ASN 173 ND2 ) 6.3729 ( PROT ASN 173 HD21 ) 6.3729 ( PROT ASN 173 HD22 ) 6.3729 ( PROT ASN 173 C ) 7.9661 ( PROT ASN 173 O ) 7.9661 ( PROT SER 174 N ) 7.9661 ( PROT SER 174 H ) 6.3729 ( PROT SER 174 CA ) 7.9661 ( PROT SER 174 CB ) 6.3729 ( PROT SER 174 OG ) 6.3729 ( PROT SER 174 HG ) 6.3729 ( PROT SER 174 C ) 7.9661 ( PROT SER 174 O ) 7.9661 ( PROT GLN 175 N ) 7.9661 ( PROT GLN 175 H ) 6.3729 ( PROT GLN 175 CA ) 7.9661 ( PROT GLN 175 CB ) 6.3729 ( PROT GLN 175 CG ) 6.3729 ( PROT GLN 175 CD ) 6.3729 ( PROT GLN 175 OE1 ) 6.3729 ( PROT GLN 175 NE2 ) 6.3729 ( PROT GLN 175 HE21 ) 6.3729 ( PROT GLN 175 HE22 ) 6.3729 ( PROT GLN 175 C ) 7.9661 ( PROT GLN 175 O ) 7.9661 ( PROT VAL 176 N ) 7.9661 ( PROT VAL 176 H ) 6.3729 ( PROT VAL 176 CA ) 7.9661 ( PROT VAL 176 CB ) 6.3729 ( PROT VAL 176 CG1 ) 6.3729 ( PROT VAL 176 CG2 ) 6.3729 ( PROT VAL 176 C ) 7.9661 ( PROT VAL 176 O ) 7.9661 ( PROT GLU 177 N ) 7.9661 ( PROT GLU 177 H ) 6.3729 ( PROT GLU 177 CA ) 7.9661 ( PROT GLU 177 CB ) 6.3729 ( PROT GLU 177 CG ) 6.3729 ( PROT GLU 177 CD ) 6.3729 ( PROT GLU 177 OE1 ) 6.3729 ( PROT GLU 177 OE2 ) 6.3729 ( PROT GLU 177 C ) 7.9661 ( PROT GLU 177 O ) 7.9661 ( PROT SER 178 N ) 7.9661 ( PROT SER 178 H ) 6.3729 ( PROT SER 178 CA ) 7.9661 ( PROT SER 178 CB ) 6.3729 ( PROT SER 178 OG ) 6.3729 ( PROT SER 178 HG ) 6.3729 ( PROT SER 178 C ) 7.9661 ( PROT SER 178 O ) 7.9661 ( PROT GLY 179 N ) 7.9661 ( PROT GLY 179 H ) 6.3729 ( PROT GLY 179 CA ) 7.9661 ( PROT GLY 179 C ) 7.9661 ( PROT GLY 179 O ) 7.9661 ( PROT SER 180 N ) 7.9661 ( PROT SER 180 H ) 6.3729 ( PROT SER 180 CA ) 7.9661 ( PROT SER 180 CB ) 6.3729 ( PROT SER 180 OG ) 6.3729 ( PROT SER 180 HG ) 6.3729 ( PROT SER 180 C ) 7.9661 ( PROT SER 180 O ) 7.9661 ( PROT LEU 181 N ) 7.9661 ( PROT LEU 181 H ) 6.3729 ( PROT LEU 181 CA ) 7.9661 ( PROT LEU 181 CB ) 6.3729 ( PROT LEU 181 CG ) 6.3729 ( PROT LEU 181 CD1 ) 6.3729 ( PROT LEU 181 CD2 ) 6.3729 ( PROT LEU 181 C ) 7.9661 ( PROT LEU 181 O ) 7.9661 ( PROT GLU 182 N ) 7.9661 ( PROT GLU 182 H ) 6.3729 ( PROT GLU 182 CA ) 7.9661 ( PROT GLU 182 CB ) 6.3729 ( PROT GLU 182 CG ) 6.3729 ( PROT GLU 182 CD ) 6.3729 ( PROT GLU 182 OE1 ) 6.3729 ( PROT GLU 182 OE2 ) 6.3729 ( PROT GLU 182 C ) 7.9661 ( PROT GLU 182 O ) 7.9661 ( PROT ASP 183 N ) 7.9661 ( PROT ASP 183 H ) 6.3729 ( PROT ASP 183 CA ) 7.9661 ( PROT ASP 183 CB ) 6.3729 ( PROT ASP 183 CG ) 6.3729 ( PROT ASP 183 OD1 ) 6.3729 ( PROT ASP 183 OD2 ) 6.3729 ( PROT ASP 183 C ) 7.9661 ( PROT ASP 183 O ) 7.9661 ( PROT ASP 184 N ) 7.9661 ( PROT ASP 184 H ) 6.3729 ( PROT ASP 184 CA ) 7.9661 ( PROT ASP 184 CB ) 6.3729 ( PROT ASP 184 CG ) 6.3729 ( PROT ASP 184 OD1 ) 6.3729 ( PROT ASP 184 OD2 ) 6.3729 ( PROT ASP 184 C ) 7.9661 ( PROT ASP 184 O ) 7.9661 ( PROT TRP 185 N ) 7.9661 ( PROT TRP 185 H ) 6.3729 ( PROT TRP 185 CA ) 7.9661 ( PROT TRP 185 CB ) 6.3729 ( PROT TRP 185 CG ) 6.3729 ( PROT TRP 185 CD2 ) 6.3729 ( PROT TRP 185 CE2 ) 6.3729 ( PROT TRP 185 CE3 ) 6.3729 ( PROT TRP 185 CD1 ) 6.3729 ( PROT TRP 185 NE1 ) 6.3729 ( PROT TRP 185 HE1 ) 6.3729 ( PROT TRP 185 CZ2 ) 6.3729 ( PROT TRP 185 CZ3 ) 6.3729 ( PROT TRP 185 CH2 ) 6.3729 ( PROT TRP 185 C ) 7.9661 ( PROT TRP 185 O ) 7.9661 ( PROT ASP 186 N ) 7.9661 ( PROT ASP 186 H ) 6.3729 ( PROT ASP 186 CA ) 7.9661 ( PROT ASP 186 CB ) 6.3729 ( PROT ASP 186 CG ) 6.3729 ( PROT ASP 186 OD1 ) 6.3729 ( PROT ASP 186 OD2 ) 6.3729 ( PROT ASP 186 C ) 7.9661 ( PROT ASP 186 O ) 7.9661 ( PROT PHE 187 N ) 7.9661 ( PROT PHE 187 H ) 6.3729 ( PROT PHE 187 CA ) 7.9661 ( PROT PHE 187 CB ) 6.3729 ( PROT PHE 187 CG ) 6.3729 ( PROT PHE 187 CD1 ) 6.3729 ( PROT PHE 187 CD2 ) 6.3729 ( PROT PHE 187 CE1 ) 6.3729 ( PROT PHE 187 CE2 ) 6.3729 ( PROT PHE 187 CZ ) 6.3729 ( PROT PHE 187 C ) 7.9661 ( PROT PHE 187 O ) 7.9661 ( PROT PRO 188 N ) 7.9661 ( PROT PRO 188 CD ) 6.3729 ( PROT PRO 188 CA ) 7.9661 ( PROT PRO 188 CB ) 6.3729 ( PROT PRO 188 CG ) 6.3729 ( PROT PRO 188 C ) 7.9661 ( PROT PRO 188 O ) 7.9661 ( PROT SER 189 N ) 7.9661 ( PROT SER 189 H ) 6.3729 ( PROT SER 189 CA ) 7.9661 ( PROT SER 189 CB ) 6.3729 ( PROT SER 189 OG ) 6.3729 ( PROT SER 189 HG ) 6.3729 ( PROT SER 189 C ) 7.9661 ( PROT SER 189 O ) 7.9661 ( PROT ILE 190 N ) 7.9661 ( PROT ILE 190 H ) 6.3729 ( PROT ILE 190 CA ) 7.9661 ( PROT ILE 190 CB ) 6.3729 ( PROT ILE 190 CG2 ) 6.3729 ( PROT ILE 190 CG1 ) 6.3729 ( PROT ILE 190 CD ) 6.3729 ( PROT ILE 190 C ) 7.9661 ( PROT ILE 190 O ) 7.9661 ( PROT TYR 191 N ) 7.9661 ( PROT TYR 191 H ) 6.3729 ( PROT TYR 191 CA ) 7.9661 ( PROT TYR 191 CB ) 6.3729 ( PROT TYR 191 CG ) 6.3729 ( PROT TYR 191 CD1 ) 6.3729 ( PROT TYR 191 CE1 ) 6.3729 ( PROT TYR 191 CD2 ) 6.3729 ( PROT TYR 191 CE2 ) 6.3729 ( PROT TYR 191 CZ ) 6.3729 ( PROT TYR 191 OH ) 6.3729 ( PROT TYR 191 HH ) 6.3729 ( PROT TYR 191 C ) 7.9661 ( PROT TYR 191 O ) 7.9661 ( PROT ALA 192 N ) 7.9661 ( PROT ALA 192 H ) 6.3729 ( PROT ALA 192 CA ) 7.9661 ( PROT ALA 192 CB ) 6.3729 ( PROT ALA 192 C ) 7.9661 ( PROT ALA 192 O ) 7.9661 ( PROT TYR 193 N ) 7.9661 ( PROT TYR 193 H ) 6.3729 ( PROT TYR 193 CA ) 7.9661 ( PROT TYR 193 CB ) 6.3729 ( PROT TYR 193 CG ) 6.3729 ( PROT TYR 193 CD1 ) 6.3729 ( PROT TYR 193 CE1 ) 6.3729 ( PROT TYR 193 CD2 ) 6.3729 ( PROT TYR 193 CE2 ) 6.3729 ( PROT TYR 193 CZ ) 6.3729 ( PROT TYR 193 OH ) 6.3729 ( PROT TYR 193 HH ) 6.3729 ( PROT TYR 193 C ) 7.9661 ( PROT TYR 193 O ) 7.9661 ( PROT ASP 194 N ) 7.9661 ( PROT ASP 194 H ) 6.3729 ( PROT ASP 194 CA ) 7.9661 ( PROT ASP 194 CB ) 6.3729 ( PROT ASP 194 CG ) 6.3729 ( PROT ASP 194 OD1 ) 6.3729 ( PROT ASP 194 OD2 ) 6.3729 ( PROT ASP 194 C ) 7.9661 ( PROT ASP 194 O ) 7.9661 ( PROT ASN 195 N ) 7.9661 ( PROT ASN 195 H ) 6.3729 ( PROT ASN 195 CA ) 7.9661 ( PROT ASN 195 CB ) 6.3729 ( PROT ASN 195 CG ) 6.3729 ( PROT ASN 195 OD1 ) 6.3729 ( PROT ASN 195 ND2 ) 6.3729 ( PROT ASN 195 HD21 ) 6.3729 ( PROT ASN 195 HD22 ) 6.3729 ( PROT ASN 195 C ) 7.9661 ( PROT ASN 195 O ) 7.9661 ( PROT PHE 196 N ) 7.9661 ( PROT PHE 196 H ) 6.3729 ( PROT PHE 196 CA ) 7.9661 ( PROT PHE 196 CB ) 6.3729 ( PROT PHE 196 CG ) 6.3729 ( PROT PHE 196 CD1 ) 6.3729 ( PROT PHE 196 CD2 ) 6.3729 ( PROT PHE 196 CE1 ) 6.3729 ( PROT PHE 196 CE2 ) 6.3729 ( PROT PHE 196 CZ ) 6.3729 ( PROT PHE 196 C ) 7.9661 ( PROT PHE 196 O ) 7.9661 ( PROT GLY 197 N ) 7.9661 ( PROT GLY 197 H ) 6.3729 ( PROT GLY 197 CA ) 7.9661 ( PROT GLY 197 C ) 7.9661 ( PROT GLY 197 O ) 7.9661 ( PROT VAL 198 N ) 7.9661 ( PROT VAL 198 H ) 6.3729 ( PROT VAL 198 CA ) 7.9661 ( PROT VAL 198 CB ) 6.3729 ( PROT VAL 198 CG1 ) 6.3729 ( PROT VAL 198 CG2 ) 6.3729 ( PROT VAL 198 C ) 7.9661 ( PROT VAL 198 O ) 7.9661 ( PROT LEU 199 N ) 7.9661 ( PROT LEU 199 H ) 6.3729 ( PROT LEU 199 CA ) 7.9661 ( PROT LEU 199 CB ) 6.3729 ( PROT LEU 199 CG ) 6.3729 ( PROT LEU 199 CD1 ) 6.3729 ( PROT LEU 199 CD2 ) 6.3729 ( PROT LEU 199 C ) 7.9661 ( PROT LEU 199 O ) 7.9661 ( PROT GLY 200 N ) 7.9661 ( PROT GLY 200 H ) 6.3729 ( PROT GLY 200 CA ) 7.9661 ( PROT GLY 200 C ) 7.9661 ( PROT GLY 200 O ) 7.9661 ( PROT LEU 201 N ) 7.9661 ( PROT LEU 201 H ) 6.3729 ( PROT LEU 201 CA ) 7.9661 ( PROT LEU 201 CB ) 6.3729 ( PROT LEU 201 CG ) 6.3729 ( PROT LEU 201 CD1 ) 6.3729 ( PROT LEU 201 CD2 ) 6.3729 ( PROT LEU 201 C ) 7.9661 ( PROT LEU 201 O ) 7.9661 ( PROT ASP 202 N ) 7.9661 ( PROT ASP 202 H ) 6.3729 ( PROT ASP 202 CA ) 7.9661 ( PROT ASP 202 CB ) 6.3729 ( PROT ASP 202 CG ) 6.3729 ( PROT ASP 202 OD1 ) 6.3729 ( PROT ASP 202 OD2 ) 6.3729 ( PROT ASP 202 C ) 7.9661 ( PROT ASP 202 O ) 7.9661 ( PROT LEU 203 N ) 7.9661 ( PROT LEU 203 H ) 6.3729 ( PROT LEU 203 CA ) 7.9661 ( PROT LEU 203 CB ) 6.3729 ( PROT LEU 203 CG ) 6.3729 ( PROT LEU 203 CD1 ) 6.3729 ( PROT LEU 203 CD2 ) 6.3729 ( PROT LEU 203 C ) 7.9661 ( PROT LEU 203 O ) 7.9661 ( PROT TRP 204 N ) 7.9661 ( PROT TRP 204 H ) 6.3729 ( PROT TRP 204 CA ) 7.9661 ( PROT TRP 204 CB ) 6.3729 ( PROT TRP 204 CG ) 6.3729 ( PROT TRP 204 CD2 ) 6.3729 ( PROT TRP 204 CE2 ) 6.3729 ( PROT TRP 204 CE3 ) 6.3729 ( PROT TRP 204 CD1 ) 6.3729 ( PROT TRP 204 NE1 ) 6.3729 ( PROT TRP 204 HE1 ) 6.3729 ( PROT TRP 204 CZ2 ) 6.3729 ( PROT TRP 204 CZ3 ) 6.3729 ( PROT TRP 204 CH2 ) 6.3729 ( PROT TRP 204 C ) 7.9661 ( PROT TRP 204 O ) 7.9661 ( PROT GLN 205 N ) 7.9661 ( PROT GLN 205 H ) 6.3729 ( PROT GLN 205 CA ) 7.9661 ( PROT GLN 205 CB ) 6.3729 ( PROT GLN 205 CG ) 6.3729 ( PROT GLN 205 CD ) 6.3729 ( PROT GLN 205 OE1 ) 6.3729 ( PROT GLN 205 NE2 ) 6.3729 ( PROT GLN 205 HE21 ) 6.3729 ( PROT GLN 205 HE22 ) 6.3729 ( PROT GLN 205 C ) 7.9661 ( PROT GLN 205 O ) 7.9661 ( PROT VAL 206 N ) 7.9661 ( PROT VAL 206 H ) 6.3729 ( PROT VAL 206 CA ) 7.9661 ( PROT VAL 206 CB ) 6.3729 ( PROT VAL 206 CG1 ) 6.3729 ( PROT VAL 206 CG2 ) 6.3729 ( PROT VAL 206 C ) 7.9661 ( PROT VAL 206 O ) 7.9661 ( PROT LYS 207 N ) 7.9661 ( PROT LYS 207 H ) 6.3729 ( PROT LYS 207 CA ) 7.9661 ( PROT LYS 207 CB ) 6.3729 ( PROT LYS 207 CG ) 6.3729 ( PROT LYS 207 CD ) 6.3729 ( PROT LYS 207 CE ) 6.3729 ( PROT LYS 207 NZ ) 6.3729 ( PROT LYS 207 HZ1 ) 6.3729 ( PROT LYS 207 HZ2 ) 6.3729 ( PROT LYS 207 HZ3 ) 6.3729 ( PROT LYS 207 C ) 7.9661 ( PROT LYS 207 O ) 7.9661 ( PROT SER 208 N ) 7.9661 ( PROT SER 208 H ) 6.3729 ( PROT SER 208 CA ) 7.9661 ( PROT SER 208 CB ) 6.3729 ( PROT SER 208 OG ) 6.3729 ( PROT SER 208 HG ) 6.3729 ( PROT SER 208 C ) 7.9661 ( PROT SER 208 O ) 7.9661 ( PROT GLY 209 N ) 7.9661 ( PROT GLY 209 H ) 6.3729 ( PROT GLY 209 CA ) 7.9661 ( PROT GLY 209 C ) 7.9661 ( PROT GLY 209 O ) 7.9661 ( PROT THR 210 N ) 7.9661 ( PROT THR 210 H ) 6.3729 ( PROT THR 210 CA ) 7.9661 ( PROT THR 210 CB ) 6.3729 ( PROT THR 210 OG1 ) 6.3729 ( PROT THR 210 HG1 ) 6.3729 ( PROT THR 210 CG2 ) 6.3729 ( PROT THR 210 C ) 7.9661 ( PROT THR 210 O ) 7.9661 ( PROT ILE 211 N ) 7.9661 ( PROT ILE 211 H ) 6.3729 ( PROT ILE 211 CA ) 7.9661 ( PROT ILE 211 CB ) 6.3729 ( PROT ILE 211 CG2 ) 6.3729 ( PROT ILE 211 CG1 ) 6.3729 ( PROT ILE 211 CD ) 6.3729 ( PROT ILE 211 C ) 7.9661 ( PROT ILE 211 O ) 7.9661 ( PROT PHE 212 N ) 7.9661 ( PROT PHE 212 H ) 6.3729 ( PROT PHE 212 CA ) 7.9661 ( PROT PHE 212 CB ) 6.3729 ( PROT PHE 212 CG ) 6.3729 ( PROT PHE 212 CD1 ) 6.3729 ( PROT PHE 212 CD2 ) 6.3729 ( PROT PHE 212 CE1 ) 6.3729 ( PROT PHE 212 CE2 ) 6.3729 ( PROT PHE 212 CZ ) 6.3729 ( PROT PHE 212 C ) 7.9661 ( PROT PHE 212 O ) 7.9661 ( PROT ASP 213 N ) 7.9661 ( PROT ASP 213 H ) 6.3729 ( PROT ASP 213 CA ) 7.9661 ( PROT ASP 213 CB ) 6.3729 ( PROT ASP 213 CG ) 6.3729 ( PROT ASP 213 OD1 ) 6.3729 ( PROT ASP 213 OD2 ) 6.3729 ( PROT ASP 213 C ) 7.9661 ( PROT ASP 213 O ) 7.9661 ( PROT ASN 214 N ) 7.9661 ( PROT ASN 214 H ) 6.3729 ( PROT ASN 214 CA ) 7.9661 ( PROT ASN 214 CB ) 6.3729 ( PROT ASN 214 CG ) 6.3729 ( PROT ASN 214 OD1 ) 6.3729 ( PROT ASN 214 ND2 ) 6.3729 ( PROT ASN 214 HD21 ) 6.3729 ( PROT ASN 214 HD22 ) 6.3729 ( PROT ASN 214 C ) 7.9661 ( PROT ASN 214 O ) 7.9661 ( PROT PHE 215 N ) 7.9661 ( PROT PHE 215 H ) 6.3729 ( PROT PHE 215 CA ) 7.9661 ( PROT PHE 215 CB ) 6.3729 ( PROT PHE 215 CG ) 6.3729 ( PROT PHE 215 CD1 ) 6.3729 ( PROT PHE 215 CD2 ) 6.3729 ( PROT PHE 215 CE1 ) 6.3729 ( PROT PHE 215 CE2 ) 6.3729 ( PROT PHE 215 CZ ) 6.3729 ( PROT PHE 215 C ) 7.9661 ( PROT PHE 215 O ) 7.9661 ( PROT LEU 216 N ) 7.9661 ( PROT LEU 216 H ) 6.3729 ( PROT LEU 216 CA ) 7.9661 ( PROT LEU 216 CB ) 6.3729 ( PROT LEU 216 CG ) 6.3729 ( PROT LEU 216 CD1 ) 6.3729 ( PROT LEU 216 CD2 ) 6.3729 ( PROT LEU 216 C ) 7.9661 ( PROT LEU 216 O ) 7.9661 ( PROT ILE 217 N ) 7.9661 ( PROT ILE 217 H ) 6.3729 ( PROT ILE 217 CA ) 7.9661 ( PROT ILE 217 CB ) 6.3729 ( PROT ILE 217 CG2 ) 6.3729 ( PROT ILE 217 CG1 ) 6.3729 ( PROT ILE 217 CD ) 6.3729 ( PROT ILE 217 C ) 7.9661 ( PROT ILE 217 O ) 7.9661 ( PROT THR 218 N ) 7.9661 ( PROT THR 218 H ) 6.3729 ( PROT THR 218 CA ) 7.9661 ( PROT THR 218 CB ) 6.3729 ( PROT THR 218 OG1 ) 6.3729 ( PROT THR 218 HG1 ) 6.3729 ( PROT THR 218 CG2 ) 6.3729 ( PROT THR 218 C ) 7.9661 ( PROT THR 218 O ) 7.9661 ( PROT ASN 219 N ) 7.9661 ( PROT ASN 219 H ) 6.3729 ( PROT ASN 219 CA ) 7.9661 ( PROT ASN 219 CB ) 6.3729 ( PROT ASN 219 CG ) 6.3729 ( PROT ASN 219 OD1 ) 6.3729 ( PROT ASN 219 ND2 ) 6.3729 ( PROT ASN 219 HD21 ) 6.3729 ( PROT ASN 219 HD22 ) 6.3729 ( PROT ASN 219 C ) 7.9661 ( PROT ASN 219 O ) 7.9661 ( PROT ASP 220 N ) 7.9661 ( PROT ASP 220 H ) 6.3729 ( PROT ASP 220 CA ) 7.9661 ( PROT ASP 220 CB ) 6.3729 ( PROT ASP 220 CG ) 6.3729 ( PROT ASP 220 OD1 ) 6.3729 ( PROT ASP 220 OD2 ) 6.3729 ( PROT ASP 220 C ) 7.9661 ( PROT ASP 220 O ) 7.9661 ( PROT GLU 221 N ) 7.9661 ( PROT GLU 221 H ) 6.3729 ( PROT GLU 221 CA ) 7.9661 ( PROT GLU 221 CB ) 6.3729 ( PROT GLU 221 CG ) 6.3729 ( PROT GLU 221 CD ) 6.3729 ( PROT GLU 221 OE1 ) 6.3729 ( PROT GLU 221 OE2 ) 6.3729 ( PROT GLU 221 C ) 7.9661 ( PROT GLU 221 O ) 7.9661 ( PROT ALA 222 N ) 7.9661 ( PROT ALA 222 H ) 6.3729 ( PROT ALA 222 CA ) 7.9661 ( PROT ALA 222 CB ) 6.3729 ( PROT ALA 222 C ) 7.9661 ( PROT ALA 222 O ) 7.9661 ( PROT TYR 223 N ) 7.9661 ( PROT TYR 223 H ) 6.3729 ( PROT TYR 223 CA ) 7.9661 ( PROT TYR 223 CB ) 6.3729 ( PROT TYR 223 CG ) 6.3729 ( PROT TYR 223 CD1 ) 6.3729 ( PROT TYR 223 CE1 ) 6.3729 ( PROT TYR 223 CD2 ) 6.3729 ( PROT TYR 223 CE2 ) 6.3729 ( PROT TYR 223 CZ ) 6.3729 ( PROT TYR 223 OH ) 6.3729 ( PROT TYR 223 HH ) 6.3729 ( PROT TYR 223 C ) 7.9661 ( PROT TYR 223 O ) 7.9661 ( PROT ALA 224 N ) 7.9661 ( PROT ALA 224 H ) 6.3729 ( PROT ALA 224 CA ) 7.9661 ( PROT ALA 224 CB ) 6.3729 ( PROT ALA 224 C ) 7.9661 ( PROT ALA 224 O ) 7.9661 ( PROT GLU 225 N ) 7.9661 ( PROT GLU 225 H ) 6.3729 ( PROT GLU 225 CA ) 7.9661 ( PROT GLU 225 CB ) 6.3729 ( PROT GLU 225 CG ) 6.3729 ( PROT GLU 225 CD ) 6.3729 ( PROT GLU 225 OE1 ) 6.3729 ( PROT GLU 225 OE2 ) 6.3729 ( PROT GLU 225 C ) 7.9661 ( PROT GLU 225 O ) 7.9661 ( PROT GLU 226 N ) 7.9661 ( PROT GLU 226 H ) 6.3729 ( PROT GLU 226 CA ) 7.9661 ( PROT GLU 226 CB ) 6.3729 ( PROT GLU 226 CG ) 6.3729 ( PROT GLU 226 CD ) 6.3729 ( PROT GLU 226 OE1 ) 6.3729 ( PROT GLU 226 OE2 ) 6.3729 ( PROT GLU 226 C ) 7.9661 ( PROT GLU 226 O ) 7.9661 ( PROT PHE 227 N ) 7.9661 ( PROT PHE 227 H ) 6.3729 ( PROT PHE 227 CA ) 7.9661 ( PROT PHE 227 CB ) 6.3729 ( PROT PHE 227 CG ) 6.3729 ( PROT PHE 227 CD1 ) 6.3729 ( PROT PHE 227 CD2 ) 6.3729 ( PROT PHE 227 CE1 ) 6.3729 ( PROT PHE 227 CE2 ) 6.3729 ( PROT PHE 227 CZ ) 6.3729 ( PROT PHE 227 C ) 7.9661 ( PROT PHE 227 O ) 7.9661 ( PROT GLY 228 N ) 7.9661 ( PROT GLY 228 H ) 6.3729 ( PROT GLY 228 CA ) 7.9661 ( PROT GLY 228 C ) 7.9661 ( PROT GLY 228 O ) 7.9661 ( PROT ASN 229 N ) 7.9661 ( PROT ASN 229 H ) 6.3729 ( PROT ASN 229 CA ) 7.9661 ( PROT ASN 229 CB ) 6.3729 ( PROT ASN 229 CG ) 6.3729 ( PROT ASN 229 OD1 ) 6.3729 ( PROT ASN 229 ND2 ) 6.3729 ( PROT ASN 229 HD21 ) 6.3729 ( PROT ASN 229 HD22 ) 6.3729 ( PROT ASN 229 C ) 7.9661 ( PROT ASN 229 O ) 7.9661 ( PROT GLU 230 N ) 7.9661 ( PROT GLU 230 H ) 6.3729 ( PROT GLU 230 CA ) 7.9661 ( PROT GLU 230 CB ) 6.3729 ( PROT GLU 230 CG ) 6.3729 ( PROT GLU 230 CD ) 6.3729 ( PROT GLU 230 OE1 ) 6.3729 ( PROT GLU 230 OE2 ) 6.3729 ( PROT GLU 230 C ) 7.9661 ( PROT GLU 230 O ) 7.9661 ( PROT THR 231 N ) 7.9661 ( PROT THR 231 H ) 6.3729 ( PROT THR 231 CA ) 7.9661 ( PROT THR 231 CB ) 6.3729 ( PROT THR 231 OG1 ) 6.3729 ( PROT THR 231 HG1 ) 6.3729 ( PROT THR 231 CG2 ) 6.3729 ( PROT THR 231 C ) 7.9661 ( PROT THR 231 O ) 7.9661 ( PROT TRP 232 N ) 7.9661 ( PROT TRP 232 H ) 6.3729 ( PROT TRP 232 CA ) 7.9661 ( PROT TRP 232 CB ) 6.3729 ( PROT TRP 232 CG ) 6.3729 ( PROT TRP 232 CD2 ) 6.3729 ( PROT TRP 232 CE2 ) 6.3729 ( PROT TRP 232 CE3 ) 6.3729 ( PROT TRP 232 CD1 ) 6.3729 ( PROT TRP 232 NE1 ) 6.3729 ( PROT TRP 232 HE1 ) 6.3729 ( PROT TRP 232 CZ2 ) 6.3729 ( PROT TRP 232 CZ3 ) 6.3729 ( PROT TRP 232 CH2 ) 6.3729 ( PROT TRP 232 C ) 7.9661 ( PROT TRP 232 O ) 7.9661 ( PROT GLY 233 N ) 7.9661 ( PROT GLY 233 H ) 6.3729 ( PROT GLY 233 CA ) 7.9661 ( PROT GLY 233 C ) 7.9661 ( PROT GLY 233 O ) 7.9661 ( PROT VAL 234 N ) 7.9661 ( PROT VAL 234 H ) 6.3729 ( PROT VAL 234 CA ) 7.9661 ( PROT VAL 234 CB ) 6.3729 ( PROT VAL 234 CG1 ) 6.3729 ( PROT VAL 234 CG2 ) 6.3729 ( PROT VAL 234 C ) 7.9661 ( PROT VAL 234 O ) 7.9661 ( PROT THR 235 N ) 7.9661 ( PROT THR 235 H ) 6.3729 ( PROT THR 235 CA ) 7.9661 ( PROT THR 235 CB ) 6.3729 ( PROT THR 235 OG1 ) 6.3729 ( PROT THR 235 HG1 ) 6.3729 ( PROT THR 235 CG2 ) 6.3729 ( PROT THR 235 C ) 7.9661 ( PROT THR 235 O ) 7.9661 ( PROT LYS 236 N ) 7.9661 ( PROT LYS 236 H ) 6.3729 ( PROT LYS 236 CA ) 7.9661 ( PROT LYS 236 CB ) 6.3729 ( PROT LYS 236 CG ) 6.3729 ( PROT LYS 236 CD ) 6.3729 ( PROT LYS 236 CE ) 6.3729 ( PROT LYS 236 NZ ) 6.3729 ( PROT LYS 236 HZ1 ) 6.3729 ( PROT LYS 236 HZ2 ) 6.3729 ( PROT LYS 236 HZ3 ) 6.3729 ( PROT LYS 236 C ) 7.9661 ( PROT LYS 236 O ) 7.9661 ( PROT ALA 237 N ) 7.9661 ( PROT ALA 237 H ) 6.3729 ( PROT ALA 237 CA ) 7.9661 ( PROT ALA 237 CB ) 6.3729 ( PROT ALA 237 C ) 7.9661 ( PROT ALA 237 O ) 7.9661 ( PROT ALA 238 N ) 7.9661 ( PROT ALA 238 H ) 6.3729 ( PROT ALA 238 CA ) 7.9661 ( PROT ALA 238 CB ) 6.3729 ( PROT ALA 238 C ) 7.9661 ( PROT ALA 238 O ) 7.9661 ( PROT GLU 239 N ) 7.9661 ( PROT GLU 239 H ) 6.3729 ( PROT GLU 239 CA ) 7.9661 ( PROT GLU 239 CB ) 6.3729 ( PROT GLU 239 CG ) 6.3729 ( PROT GLU 239 CD ) 6.3729 ( PROT GLU 239 OE1 ) 6.3729 ( PROT GLU 239 OE2 ) 6.3729 ( PROT GLU 239 C ) 7.9661 ( PROT GLU 239 O ) 7.9661 ( PROT LYS 240 N ) 7.9661 ( PROT LYS 240 H ) 6.3729 ( PROT LYS 240 CA ) 7.9661 ( PROT LYS 240 CB ) 6.3729 ( PROT LYS 240 CG ) 6.3729 ( PROT LYS 240 CD ) 6.3729 ( PROT LYS 240 CE ) 6.3729 ( PROT LYS 240 NZ ) 6.3729 ( PROT LYS 240 HZ1 ) 6.3729 ( PROT LYS 240 HZ2 ) 6.3729 ( PROT LYS 240 HZ3 ) 6.3729 ( PROT LYS 240 C ) 7.9661 ( PROT LYS 240 O ) 7.9661 ( PROT GLN 241 N ) 7.9661 ( PROT GLN 241 H ) 6.3729 ( PROT GLN 241 CA ) 7.9661 ( PROT GLN 241 CB ) 6.3729 ( PROT GLN 241 CG ) 6.3729 ( PROT GLN 241 CD ) 6.3729 ( PROT GLN 241 OE1 ) 6.3729 ( PROT GLN 241 NE2 ) 6.3729 ( PROT GLN 241 HE21 ) 6.3729 ( PROT GLN 241 HE22 ) 6.3729 ( PROT GLN 241 C ) 7.9661 ( PROT GLN 241 O ) 7.9661 ( PROT MET 242 N ) 7.9661 ( PROT MET 242 H ) 6.3729 ( PROT MET 242 CA ) 7.9661 ( PROT MET 242 CB ) 6.3729 ( PROT MET 242 CG ) 6.3729 ( PROT MET 242 SD ) 6.3729 ( PROT MET 242 CE ) 6.3729 ( PROT MET 242 C ) 7.9661 ( PROT MET 242 O ) 7.9661 ( PROT LYS 243 N ) 7.9661 ( PROT LYS 243 H ) 6.3729 ( PROT LYS 243 CA ) 7.9661 ( PROT LYS 243 CB ) 6.3729 ( PROT LYS 243 CG ) 6.3729 ( PROT LYS 243 CD ) 6.3729 ( PROT LYS 243 CE ) 6.3729 ( PROT LYS 243 NZ ) 6.3729 ( PROT LYS 243 HZ1 ) 6.3729 ( PROT LYS 243 HZ2 ) 6.3729 ( PROT LYS 243 HZ3 ) 6.3729 ( PROT LYS 243 C ) 7.9661 ( PROT LYS 243 O ) 7.9661 ( PROT ASP 244 N ) 7.9661 ( PROT ASP 244 H ) 6.3729 ( PROT ASP 244 CA ) 7.9661 ( PROT ASP 244 CB ) 6.3729 ( PROT ASP 244 CG ) 6.3729 ( PROT ASP 244 OD1 ) 6.3729 ( PROT ASP 244 OD2 ) 6.3729 ( PROT ASP 244 C ) 7.9661 ( PROT ASP 244 O ) 7.9661 ( PROT LYS 245 N ) 7.9661 ( PROT LYS 245 H ) 6.3729 ( PROT LYS 245 CA ) 7.9661 ( PROT LYS 245 CB ) 6.3729 ( PROT LYS 245 CG ) 6.3729 ( PROT LYS 245 CD ) 6.3729 ( PROT LYS 245 CE ) 6.3729 ( PROT LYS 245 NZ ) 6.3729 ( PROT LYS 245 HZ1 ) 6.3729 ( PROT LYS 245 HZ2 ) 6.3729 ( PROT LYS 245 HZ3 ) 6.3729 ( PROT LYS 245 C ) 7.9661 ( PROT LYS 245 O ) 7.9661 ( PROT GLN 246 N ) 7.9661 ( PROT GLN 246 H ) 6.3729 ( PROT GLN 246 CA ) 7.9661 ( PROT GLN 246 CB ) 6.3729 ( PROT GLN 246 CG ) 6.3729 ( PROT GLN 246 CD ) 6.3729 ( PROT GLN 246 OE1 ) 6.3729 ( PROT GLN 246 NE2 ) 6.3729 ( PROT GLN 246 HE21 ) 6.3729 ( PROT GLN 246 HE22 ) 6.3729 ( PROT GLN 246 C ) 7.9661 ( PROT GLN 246 O ) 7.9661 ( PROT ASP 247 N ) 7.9661 ( PROT ASP 247 H ) 6.3729 ( PROT ASP 247 CA ) 7.9661 ( PROT ASP 247 CB ) 6.3729 ( PROT ASP 247 CG ) 6.3729 ( PROT ASP 247 OD1 ) 6.3729 ( PROT ASP 247 OD2 ) 6.3729 ( PROT ASP 247 C ) 7.9661 ( PROT ASP 247 O ) 7.9661 ( PROT GLU 248 N ) 7.9661 ( PROT GLU 248 H ) 6.3729 ( PROT GLU 248 CA ) 7.9661 ( PROT GLU 248 CB ) 6.3729 ( PROT GLU 248 CG ) 6.3729 ( PROT GLU 248 CD ) 6.3729 ( PROT GLU 248 OE1 ) 6.3729 ( PROT GLU 248 OE2 ) 6.3729 ( PROT GLU 248 C ) 7.9661 ( PROT GLU 248 O ) 7.9661 ( PROT GLU 249 N ) 7.9661 ( PROT GLU 249 H ) 6.3729 ( PROT GLU 249 CA ) 7.9661 ( PROT GLU 249 CB ) 6.3729 ( PROT GLU 249 CG ) 6.3729 ( PROT GLU 249 CD ) 6.3729 ( PROT GLU 249 OE1 ) 6.3729 ( PROT GLU 249 OE2 ) 6.3729 ( PROT GLU 249 C ) 7.9661 ( PROT GLU 249 OT1 ) 6.3729 ( PROT GLU 249 OT2 ) 6.3729 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36020 35.19871 108.53895 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00022 0.00031 0.00030 ROTATION MATRIX 1.000000 -0.000056 0.000008 0.000056 1.000000 -0.000028 -0.000008 0.000028 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 227.9886 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.306053 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.3061" Parameter: A <- "0.3061" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41868 35.27330 108.71583 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00237 0.00135 -0.00189 ROTATION MATRIX 1.000000 -0.000085 -0.000211 0.000085 1.000000 -0.000105 0.000211 0.000105 1.000000 AXIS OF ROTATION IS -0.418786 0.842869 -0.337920 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 30.9520 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.352569 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.3061" RDCMND substituted energy or value "?RMS" to " 0.3526" Parameter: A <- "0.3061 0.3526" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *4800 0.3061 0.3526 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 2589.86" Parameter: H <- "2589.86" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -1600.51416 2589.85885 4.03509 ENER INTERN> 708.49538 641.42586 0.00000 271.34200 54.51857 ENER EXTERN> -2154.82580 -1121.47017 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-1600.51" Parameter: B <- "-1600.51" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1121.47" Parameter: C <- "-1121.47" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2154.83" Parameter: C <- "-3276.30" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3276.30" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 708.50" Parameter: D <- "708.50" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 641.43" Parameter: D <- " 1349.93" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 271.34" Parameter: D <- " 1621.27" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 54.52" Parameter: D <- " 1675.79" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 1675.79" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 4800 ENER= -1600.51 GRMS= 4.04 ELEC= -1121.47 VDW= -2154.83 RDTITL> *EXTERNAL= -3276.30 INTERNAL= 1675.79 USER= 0.00 HARM= 2589.86 RDTITL> *BOND= 708.50 ANGL= 641.43 DIHE= 271.34 IMPR= 54.52 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "4800" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_4800.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_4800.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 4800 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 4800 ENER= -1600.51 GRMS= 4.04 ELEC= -1121.47 VDW= -2154.83 RDTITL> *EXTERNAL= -3276.30 INTERNAL= 1675.79 USER= 0.00 HARM= 2589.86 RDTITL> *BOND= 708.50 ANGL= 641.43 DIHE= 271.34 IMPR= 54.52 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "4800" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_4800.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_4800.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 4800 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 4800 ENER= -1600.51 GRMS= 4.04 ELEC= -1121.47 VDW= -2154.83 RDTITL> *EXTERNAL= -3276.30 INTERNAL= 1675.79 USER= 0.00 HARM= 2589.86 RDTITL> *BOND= 708.50 ANGL= 641.43 DIHE= 271.34 IMPR= 54.52 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 4800 0.3061 0.3526 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "4800" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505732 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505737 ATOM PAIRS WERE FOUND FOR ATOM LIST 37026 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 83.34891 -1683.86306 1.41224 0.02000 MINI INTERN> 708.49538 641.42586 0.00000 271.34200 54.51857 MINI EXTERN> -2154.82580 -1121.47017 0.00000 0.00000 0.00000 MINI CONSTR> 1683.86306 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 102.52299 -19.17409 12.59416 0.00360 MINI INTERN> 555.42460 623.17160 0.00000 278.88164 93.37557 MINI EXTERN> -2156.01580 -1139.62941 0.00000 0.00000 0.00000 MINI CONSTR> 1847.31479 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505683 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 25.15086 77.37213 1.69782 0.00065 MINI INTERN> 537.69958 600.87132 0.00000 270.69572 58.58437 MINI EXTERN> -2160.81908 -1140.71295 0.00000 0.00000 0.00000 MINI CONSTR> 1858.83191 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 20.54421 4.60666 0.71799 0.00028 MINI INTERN> 531.60617 595.67785 0.00000 271.12155 57.08011 MINI EXTERN> -2161.85328 -1141.57430 0.00000 0.00000 0.00000 MINI CONSTR> 1868.48611 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505678 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 17.96249 2.58172 0.70519 0.00029 MINI INTERN> 524.34526 593.20843 0.00000 271.08345 56.84537 MINI EXTERN> -2162.81753 -1142.57185 0.00000 0.00000 0.00000 MINI CONSTR> 1877.86936 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 16.23921 1.72328 1.11734 0.00030 MINI INTERN> 518.69537 590.04906 0.00000 271.37201 57.05527 MINI EXTERN> -2163.74925 -1143.52616 0.00000 0.00000 0.00000 MINI CONSTR> 1886.34292 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505676 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 14.42361 1.81560 1.26274 0.00031 MINI INTERN> 512.75203 587.26832 0.00000 271.46726 57.07676 MINI EXTERN> -2164.65543 -1144.54778 0.00000 0.00000 0.00000 MINI CONSTR> 1895.06245 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 12.91532 1.50829 1.23417 0.00032 MINI INTERN> 508.00543 585.30497 0.00000 271.42287 56.96434 MINI EXTERN> -2165.33152 -1145.37230 0.00000 0.00000 0.00000 MINI CONSTR> 1901.92153 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505676 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 10.77265 2.14267 0.35895 0.00014 MINI INTERN> 502.38597 584.70710 0.00000 270.66258 56.51950 MINI EXTERN> -2166.01967 -1146.28835 0.00000 0.00000 0.00000 MINI CONSTR> 1908.80551 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 9.60646 1.16619 0.31613 0.00014 MINI INTERN> 498.38702 582.85797 0.00000 270.66382 56.43342 MINI EXTERN> -2166.61953 -1147.05368 0.00000 0.00000 0.00000 MINI CONSTR> 1914.93743 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505673 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 8.45599 1.15047 0.29533 0.00015 MINI INTERN> 494.23725 580.97102 0.00000 270.64186 56.35577 MINI EXTERN> -2167.25840 -1147.88031 0.00000 0.00000 0.00000 MINI CONSTR> 1921.38879 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 7.38938 1.06661 0.28341 0.00016 MINI INTERN> 490.20130 579.14551 0.00000 270.60649 56.28186 MINI EXTERN> -2167.88850 -1148.71462 0.00000 0.00000 0.00000 MINI CONSTR> 1927.75735 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505667 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 6.53375 0.85562 0.63859 0.00016 MINI INTERN> 485.78368 577.92315 0.00000 270.40927 56.28501 MINI EXTERN> -2168.51480 -1149.60019 0.00000 0.00000 0.00000 MINI CONSTR> 1934.24765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 5.76959 0.76416 0.63772 0.00017 MINI INTERN> 482.62368 576.46695 0.00000 270.37826 56.21788 MINI EXTERN> -2169.02859 -1150.30666 0.00000 0.00000 0.00000 MINI CONSTR> 1939.41807 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505663 ATOM PAIRS WERE FOUND FOR ATOM LIST 37019 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 5.08837 0.68122 0.68498 0.00017 MINI INTERN> 479.54096 575.08458 0.00000 270.33337 56.17865 MINI EXTERN> -2169.53619 -1151.01859 0.00000 0.00000 0.00000 MINI CONSTR> 1944.50559 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 4.53403 0.55434 0.77448 0.00018 MINI INTERN> 476.73129 573.87186 0.00000 270.28068 56.16751 MINI EXTERN> -2170.00119 -1151.68628 0.00000 0.00000 0.00000 MINI CONSTR> 1949.17015 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505648 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 4.03120 0.50283 0.72336 0.00019 MINI INTERN> 474.62399 572.80380 0.00000 270.26665 56.08628 MINI EXTERN> -2170.36493 -1152.21185 0.00000 0.00000 0.00000 MINI CONSTR> 1952.82726 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 3.54832 0.48289 0.73395 0.00019 MINI INTERN> 472.29319 571.69868 0.00000 270.23340 56.03520 MINI EXTERN> -2170.77186 -1152.80786 0.00000 0.00000 0.00000 MINI CONSTR> 1956.86757 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505643 ATOM PAIRS WERE FOUND FOR ATOM LIST 37025 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 2.87914 0.66917 0.22566 0.00008 MINI INTERN> 470.74286 569.81965 0.00000 270.49224 55.73964 MINI EXTERN> -2171.15073 -1153.31855 0.00000 0.00000 0.00000 MINI CONSTR> 1960.55403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 2.53038 0.34876 0.17913 0.00009 MINI INTERN> 468.99021 569.07287 0.00000 270.43179 55.69362 MINI EXTERN> -2171.45565 -1153.78462 0.00000 0.00000 0.00000 MINI CONSTR> 1963.58216 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505639 ATOM PAIRS WERE FOUND FOR ATOM LIST 37019 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 2.16302 0.36737 0.17382 0.00009 MINI INTERN> 467.10566 568.13279 0.00000 270.40611 55.63879 MINI EXTERN> -2171.80475 -1154.31582 0.00000 0.00000 0.00000 MINI CONSTR> 1967.00023 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 1.84857 0.31445 0.35501 0.00009 MINI INTERN> 465.29702 566.94377 0.00000 270.49146 55.56607 MINI EXTERN> -2172.17029 -1154.86977 0.00000 0.00000 0.00000 MINI CONSTR> 1970.59031 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505637 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 1.53306 0.31551 0.20859 0.00010 MINI INTERN> 463.68319 566.39118 0.00000 270.38268 55.49827 MINI EXTERN> -2172.45005 -1155.32407 0.00000 0.00000 0.00000 MINI CONSTR> 1973.35186 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 1.30726 0.22579 0.38936 0.00010 MINI INTERN> 462.23951 565.35615 0.00000 270.45739 55.47216 MINI EXTERN> -2172.76777 -1155.81103 0.00000 0.00000 0.00000 MINI CONSTR> 1976.36086 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505630 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 1.07762 0.22965 0.42214 0.00010 MINI INTERN> 460.86081 564.59742 0.00000 270.44895 55.43253 MINI EXTERN> -2173.05006 -1156.26274 0.00000 0.00000 0.00000 MINI CONSTR> 1979.05071 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 0.87533 0.20229 0.40409 0.00011 MINI INTERN> 459.69455 564.02797 0.00000 270.41557 55.38949 MINI EXTERN> -2173.28296 -1156.64520 0.00000 0.00000 0.00000 MINI CONSTR> 1981.27591 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505637 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 0.67511 0.20022 0.41270 0.00011 MINI INTERN> 458.46532 563.38024 0.00000 270.39383 55.34705 MINI EXTERN> -2173.53880 -1157.06745 0.00000 0.00000 0.00000 MINI CONSTR> 1983.69492 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 0.42837 0.24674 0.13050 0.00005 MINI INTERN> 457.14795 563.33100 0.00000 270.15588 55.30192 MINI EXTERN> -2173.74881 -1157.44788 0.00000 0.00000 0.00000 MINI CONSTR> 1985.68831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505634 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 0.36576 0.06262 0.45247 0.00012 MINI INTERN> 456.44403 562.26292 0.00000 270.36794 55.27992 MINI EXTERN> -2173.97526 -1157.80051 0.00000 0.00000 0.00000 MINI CONSTR> 1987.78672 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 0.11137 0.25439 0.13643 0.00005 MINI INTERN> 455.08233 562.30950 0.00000 270.09278 55.21869 MINI EXTERN> -2174.18609 -1158.19912 0.00000 0.00000 0.00000 MINI CONSTR> 1989.79329 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505636 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -0.00968 0.12105 0.10508 0.00005 MINI INTERN> 454.35502 561.82650 0.00000 270.09428 55.18975 MINI EXTERN> -2174.36047 -1158.49625 0.00000 0.00000 0.00000 MINI CONSTR> 1991.38149 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -0.14386 0.13419 0.19480 0.00006 MINI INTERN> 453.26305 561.45606 0.00000 270.01018 55.16312 MINI EXTERN> -2174.58300 -1158.89833 0.00000 0.00000 0.00000 MINI CONSTR> 1993.44505 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505634 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -0.26117 0.11730 0.13229 0.00006 MINI INTERN> 452.56819 560.99025 0.00000 270.01596 55.11536 MINI EXTERN> -2174.75204 -1159.19693 0.00000 0.00000 0.00000 MINI CONSTR> 1994.99804 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -0.36873 0.10756 0.14926 0.00006 MINI INTERN> 451.78079 560.60375 0.00000 269.98089 55.08547 MINI EXTERN> -2174.93230 -1159.52427 0.00000 0.00000 0.00000 MINI CONSTR> 1996.63694 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505626 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -0.44529 0.07656 0.23098 0.00006 MINI INTERN> 451.06754 560.34083 0.00000 269.92266 55.08006 MINI EXTERN> -2175.09039 -1159.81702 0.00000 0.00000 0.00000 MINI CONSTR> 1998.05104 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -0.53489 0.08960 0.25121 0.00006 MINI INTERN> 450.36758 559.99084 0.00000 269.88957 55.05493 MINI EXTERN> -2175.25777 -1160.12725 0.00000 0.00000 0.00000 MINI CONSTR> 1999.54721 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505629 ATOM PAIRS WERE FOUND FOR ATOM LIST 37009 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -0.61021 0.07532 0.28176 0.00007 MINI INTERN> 449.72883 559.68708 0.00000 269.85436 55.03502 MINI EXTERN> -2175.41067 -1160.41574 0.00000 0.00000 0.00000 MINI CONSTR> 2000.91090 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -0.68054 0.07033 0.26265 0.00007 MINI INTERN> 449.25143 559.40044 0.00000 269.84190 55.00643 MINI EXTERN> -2175.53334 -1160.64712 0.00000 0.00000 0.00000 MINI CONSTR> 2001.99972 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505627 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -0.78174 0.10120 0.07652 0.00003 MINI INTERN> 448.89907 558.81794 0.00000 269.93232 54.93081 MINI EXTERN> -2175.67113 -1160.89107 0.00000 0.00000 0.00000 MINI CONSTR> 2003.20033 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -0.80924 0.02750 0.28109 0.00007 MINI INTERN> 448.21220 558.85472 0.00000 269.79123 54.96193 MINI EXTERN> -2175.79844 -1161.15804 0.00000 0.00000 0.00000 MINI CONSTR> 2004.32716 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505625 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -0.90760 0.09837 0.08507 0.00003 MINI INTERN> 447.92428 558.25055 0.00000 269.90010 54.87572 MINI EXTERN> -2175.92961 -1161.39311 0.00000 0.00000 0.00000 MINI CONSTR> 2005.46447 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -0.95603 0.04843 0.06630 0.00003 MINI INTERN> 447.53651 558.07205 0.00000 269.86809 54.86249 MINI EXTERN> -2176.03019 -1161.59299 0.00000 0.00000 0.00000 MINI CONSTR> 2006.32801 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505615 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -1.00889 0.05286 0.06535 0.00003 MINI INTERN> 447.11535 557.82917 0.00000 269.84922 54.83971 MINI EXTERN> -2176.14671 -1161.82498 0.00000 0.00000 0.00000 MINI CONSTR> 2007.32934 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -1.05517 0.04628 0.13333 0.00004 MINI INTERN> 446.73479 557.48825 0.00000 269.86967 54.80742 MINI EXTERN> -2176.26959 -1162.06681 0.00000 0.00000 0.00000 MINI CONSTR> 2008.38110 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505617 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -1.10210 0.04693 0.07934 0.00004 MINI INTERN> 446.35704 557.36678 0.00000 269.82282 54.79003 MINI EXTERN> -2176.36396 -1162.26455 0.00000 0.00000 0.00000 MINI CONSTR> 2009.18974 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -1.14430 0.04220 0.09455 0.00004 MINI INTERN> 446.00660 557.13687 0.00000 269.81238 54.76776 MINI EXTERN> -2176.46973 -1162.48089 0.00000 0.00000 0.00000 MINI CONSTR> 2010.08272 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505620 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -1.17357 0.02927 0.14652 0.00004 MINI INTERN> 445.74302 556.89798 0.00000 269.82230 54.75009 MINI EXTERN> -2176.56079 -1162.66490 0.00000 0.00000 0.00000 MINI CONSTR> 2010.83873 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -1.20861 0.03504 0.16218 0.00004 MINI INTERN> 445.43437 556.69448 0.00000 269.81129 54.73118 MINI EXTERN> -2176.65769 -1162.86678 0.00000 0.00000 0.00000 MINI CONSTR> 2011.64454 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505620 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -1.23956 0.03095 0.15767 0.00004 MINI INTERN> 445.17132 556.54897 0.00000 269.79311 54.71528 MINI EXTERN> -2176.73700 -1163.03561 0.00000 0.00000 0.00000 MINI CONSTR> 2012.30437 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -1.27966 0.04010 0.04946 0.00002 MINI INTERN> 444.82391 556.58415 0.00000 269.70220 54.71003 MINI EXTERN> -2176.81056 -1163.20488 0.00000 0.00000 0.00000 MINI CONSTR> 2012.91548 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505614 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -1.29403 0.01436 0.17438 0.00005 MINI INTERN> 444.68255 556.23720 0.00000 269.76888 54.68429 MINI EXTERN> -2176.89467 -1163.37312 0.00000 0.00000 0.00000 MINI CONSTR> 2013.60085 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -1.31963 0.02560 0.18077 0.00005 MINI INTERN> 444.45036 556.09033 0.00000 269.75574 54.66927 MINI EXTERN> -2176.97129 -1163.53950 0.00000 0.00000 0.00000 MINI CONSTR> 2014.22546 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505618 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -1.35970 0.04007 0.05677 0.00002 MINI INTERN> 444.09880 556.19213 0.00000 269.64328 54.66623 MINI EXTERN> -2177.03904 -1163.70455 0.00000 0.00000 0.00000 MINI CONSTR> 2014.78344 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -1.37970 0.02001 0.04252 0.00002 MINI INTERN> 443.94363 556.05969 0.00000 269.64135 54.65306 MINI EXTERN> -2177.09750 -1163.83174 0.00000 0.00000 0.00000 MINI CONSTR> 2015.25182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -1.40211 0.02241 0.04168 0.00002 MINI INTERN> 443.74053 555.94067 0.00000 269.62493 54.63969 MINI EXTERN> -2177.16624 -1163.98535 0.00000 0.00000 0.00000 MINI CONSTR> 2015.80365 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -1.42254 0.02043 0.08380 0.00002 MINI INTERN> 443.49044 555.88080 0.00000 269.58210 54.63210 MINI EXTERN> -2177.23842 -1164.15287 0.00000 0.00000 0.00000 MINI CONSTR> 2016.38330 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -1.44221 0.01966 0.05178 0.00002 MINI INTERN> 443.35299 555.74498 0.00000 269.58460 54.61490 MINI EXTERN> -2177.29517 -1164.27951 0.00000 0.00000 0.00000 MINI CONSTR> 2016.83501 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -1.46034 0.01813 0.05927 0.00002 MINI INTERN> 443.17443 555.65287 0.00000 269.56500 54.60405 MINI EXTERN> -2177.35668 -1164.42137 0.00000 0.00000 0.00000 MINI CONSTR> 2017.32137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505611 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -1.47331 0.01297 0.09435 0.00003 MINI INTERN> 443.00370 555.60533 0.00000 269.53494 54.60027 MINI EXTERN> -2177.41016 -1164.54744 0.00000 0.00000 0.00000 MINI CONSTR> 2017.74004 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -1.48877 0.01545 0.10197 0.00003 MINI INTERN> 442.84652 555.52125 0.00000 269.51718 54.59061 MINI EXTERN> -2177.46682 -1164.67988 0.00000 0.00000 0.00000 MINI CONSTR> 2018.18238 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505611 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -1.50211 0.01334 0.11430 0.00003 MINI INTERN> 442.69934 555.44984 0.00000 269.49825 54.58256 MINI EXTERN> -2177.51941 -1164.80436 0.00000 0.00000 0.00000 MINI CONSTR> 2018.59166 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -1.51459 0.01248 0.10708 0.00003 MINI INTERN> 442.59293 555.37419 0.00000 269.49011 54.57284 MINI EXTERN> -2177.56207 -1164.90479 0.00000 0.00000 0.00000 MINI CONSTR> 2018.92220 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -1.53232 0.01774 0.03161 0.00001 MINI INTERN> 442.54405 555.18253 0.00000 269.52561 54.54809 MINI EXTERN> -2177.60967 -1165.00938 0.00000 0.00000 0.00000 MINI CONSTR> 2019.28644 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -1.53812 0.00579 0.11625 0.00003 MINI INTERN> 442.35107 555.23869 0.00000 269.46122 54.55638 MINI EXTERN> -2177.65510 -1165.12778 0.00000 0.00000 0.00000 MINI CONSTR> 2019.63740 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505613 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -1.54872 0.01061 0.12159 0.00003 MINI INTERN> 442.23870 555.17666 0.00000 269.44684 54.54880 MINI EXTERN> -2177.69925 -1165.23481 0.00000 0.00000 0.00000 MINI CONSTR> 2019.97434 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -1.56585 0.01713 0.04000 0.00001 MINI INTERN> 442.22798 554.95874 0.00000 269.49808 54.51967 MINI EXTERN> -2177.74239 -1165.32848 0.00000 0.00000 0.00000 MINI CONSTR> 2020.30055 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -1.57434 0.00849 0.02770 0.00001 MINI INTERN> 442.13731 554.93097 0.00000 269.47948 54.51589 MINI EXTERN> -2177.77507 -1165.40983 0.00000 0.00000 0.00000 MINI CONSTR> 2020.54691 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -1.58410 0.00976 0.02736 0.00001 MINI INTERN> 442.04259 554.86881 0.00000 269.46857 54.50778 MINI EXTERN> -2177.81585 -1165.51005 0.00000 0.00000 0.00000 MINI CONSTR> 2020.85404 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505613 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -1.59285 0.00875 0.05631 0.00002 MINI INTERN> 441.96777 554.76298 0.00000 269.47441 54.49513 MINI EXTERN> -2177.85952 -1165.61518 0.00000 0.00000 0.00000 MINI CONSTR> 2021.18155 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -1.60150 0.00865 0.03402 0.00002 MINI INTERN> 441.87600 554.74365 0.00000 269.45283 54.49062 MINI EXTERN> -2177.89217 -1165.69895 0.00000 0.00000 0.00000 MINI CONSTR> 2021.42652 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -1.60947 0.00797 0.03933 0.00002 MINI INTERN> 441.79906 554.68324 0.00000 269.44536 54.48274 MINI EXTERN> -2177.92893 -1165.79063 0.00000 0.00000 0.00000 MINI CONSTR> 2021.69969 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -1.61517 0.00570 0.06265 0.00002 MINI INTERN> 441.74601 554.60931 0.00000 269.44779 54.47476 MINI EXTERN> -2177.96141 -1165.87029 0.00000 0.00000 0.00000 MINI CONSTR> 2021.93867 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505610 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -1.62200 0.00684 0.06778 0.00002 MINI INTERN> 441.67715 554.55619 0.00000 269.44011 54.46788 MINI EXTERN> -2177.99525 -1165.95572 0.00000 0.00000 0.00000 MINI CONSTR> 2022.18764 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -1.62795 0.00594 0.07589 0.00002 MINI INTERN> 441.61605 554.50362 0.00000 269.43437 54.46125 MINI EXTERN> -2178.02685 -1166.03578 0.00000 0.00000 0.00000 MINI CONSTR> 2022.41938 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505616 ATOM PAIRS WERE FOUND FOR ATOM LIST 37019 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -1.63353 0.00558 0.07114 0.00002 MINI INTERN> 441.55999 554.47419 0.00000 269.42421 54.45662 MINI EXTERN> -2178.05220 -1166.10139 0.00000 0.00000 0.00000 MINI CONSTR> 2022.60505 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -1.63950 0.00597 0.07166 0.00002 MINI INTERN> 441.49895 554.43314 0.00000 269.41504 54.45079 MINI EXTERN> -2178.08222 -1166.17886 0.00000 0.00000 0.00000 MINI CONSTR> 2022.82366 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505613 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -1.64692 0.00742 0.02273 0.00001 MINI INTERN> 441.39893 554.48548 0.00000 269.37112 54.45317 MINI EXTERN> -2178.10611 -1166.24735 0.00000 0.00000 0.00000 MINI CONSTR> 2022.99783 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -1.64881 0.00190 0.07868 0.00002 MINI INTERN> 441.40209 554.35785 0.00000 269.40212 54.44064 MINI EXTERN> -2178.13317 -1166.31093 0.00000 0.00000 0.00000 MINI CONSTR> 2023.19260 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37021 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -1.65681 0.00799 0.02290 0.00001 MINI INTERN> 441.29490 554.42034 0.00000 269.35324 54.44319 MINI EXTERN> -2178.15799 -1166.38347 0.00000 0.00000 0.00000 MINI CONSTR> 2023.37298 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -1.66081 0.00400 0.01899 0.00001 MINI INTERN> 441.25908 554.38477 0.00000 269.34944 54.43859 MINI EXTERN> -2178.17936 -1166.43909 0.00000 0.00000 0.00000 MINI CONSTR> 2023.52577 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505610 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -1.66514 0.00433 0.01879 0.00001 MINI INTERN> 441.21333 554.35528 0.00000 269.34105 54.43416 MINI EXTERN> -2178.20326 -1166.50246 0.00000 0.00000 0.00000 MINI CONSTR> 2023.69676 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -1.66912 0.00398 0.03703 0.00001 MINI INTERN> 441.14973 554.35148 0.00000 269.32113 54.43226 MINI EXTERN> -2178.22830 -1166.57134 0.00000 0.00000 0.00000 MINI CONSTR> 2023.87592 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505610 ATOM PAIRS WERE FOUND FOR ATOM LIST 37022 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -1.67307 0.00395 0.02283 0.00001 MINI INTERN> 441.12297 554.30843 0.00000 269.32156 54.42618 MINI EXTERN> -2178.24872 -1166.62468 0.00000 0.00000 0.00000 MINI CONSTR> 2024.02119 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -1.67681 0.00374 0.02497 0.00001 MINI INTERN> 441.08063 554.28475 0.00000 269.31234 54.42236 MINI EXTERN> -2178.27097 -1166.68478 0.00000 0.00000 0.00000 MINI CONSTR> 2024.17885 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -1.67957 0.00276 0.04221 0.00001 MINI INTERN> 441.03262 554.28148 0.00000 269.29658 54.42129 MINI EXTERN> -2178.29096 -1166.74029 0.00000 0.00000 0.00000 MINI CONSTR> 2024.31972 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -1.68278 0.00321 0.04473 0.00001 MINI INTERN> 440.99534 554.26014 0.00000 269.28812 54.41789 MINI EXTERN> -2178.31130 -1166.79566 0.00000 0.00000 0.00000 MINI CONSTR> 2024.46270 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -1.68565 0.00287 0.04960 0.00001 MINI INTERN> 440.95864 554.24275 0.00000 269.27886 54.41500 MINI EXTERN> -2178.33070 -1166.84894 0.00000 0.00000 0.00000 MINI CONSTR> 2024.59875 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -1.68829 0.00264 0.04703 0.00001 MINI INTERN> 440.93295 554.22130 0.00000 269.27413 54.41164 MINI EXTERN> -2178.34677 -1166.89271 0.00000 0.00000 0.00000 MINI CONSTR> 2024.71117 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -1.69105 0.00276 0.04814 0.00001 MINI INTERN> 440.90153 554.20151 0.00000 269.26686 54.40842 MINI EXTERN> -2178.36507 -1166.94307 0.00000 0.00000 0.00000 MINI CONSTR> 2024.83875 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -1.69455 0.00350 0.01508 0.00001 MINI INTERN> 440.90750 554.12694 0.00000 269.28391 54.39894 MINI EXTERN> -2178.38183 -1166.98486 0.00000 0.00000 0.00000 MINI CONSTR> 2024.95486 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -1.69559 0.00104 0.05263 0.00001 MINI INTERN> 440.84630 554.17026 0.00000 269.25288 54.40323 MINI EXTERN> -2178.39699 -1167.03167 0.00000 0.00000 0.00000 MINI CONSTR> 2025.06039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -1.69784 0.00225 0.05519 0.00001 MINI INTERN> 440.81818 554.15466 0.00000 269.24547 54.40059 MINI EXTERN> -2178.41349 -1167.07776 0.00000 0.00000 0.00000 MINI CONSTR> 2025.17452 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505609 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -1.70145 0.00361 0.01824 0.00001 MINI INTERN> 440.83455 554.06639 0.00000 269.26872 54.38930 MINI EXTERN> -2178.42989 -1167.11792 0.00000 0.00000 0.00000 MINI CONSTR> 2025.28740 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -1.70322 0.00177 0.01266 0.00001 MINI INTERN> 440.81007 554.06339 0.00000 269.25979 54.38826 MINI EXTERN> -2178.44179 -1167.15198 0.00000 0.00000 0.00000 MINI CONSTR> 2025.36903 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505608 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -1.70528 0.00205 0.01258 0.00001 MINI INTERN> 440.78757 554.04632 0.00000 269.25433 54.38545 MINI EXTERN> -2178.45677 -1167.19400 0.00000 0.00000 0.00000 MINI CONSTR> 2025.47182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -1.70712 0.00185 0.02587 0.00001 MINI INTERN> 440.77499 554.00949 0.00000 269.25646 54.38054 MINI EXTERN> -2178.47289 -1167.23789 0.00000 0.00000 0.00000 MINI CONSTR> 2025.58218 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505607 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -1.70897 0.00184 0.01564 0.00001 MINI INTERN> 440.74914 554.00962 0.00000 269.24617 54.37947 MINI EXTERN> -2178.48494 -1167.27309 0.00000 0.00000 0.00000 MINI CONSTR> 2025.66467 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -1.71069 0.00172 0.01775 0.00001 MINI INTERN> 440.73100 553.99201 0.00000 269.24210 54.37668 MINI EXTERN> -2178.49863 -1167.31168 0.00000 0.00000 0.00000 MINI CONSTR> 2025.75782 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505606 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -1.71194 0.00125 0.02891 0.00001 MINI INTERN> 440.72141 553.96565 0.00000 269.24296 54.37333 MINI EXTERN> -2178.51096 -1167.34566 0.00000 0.00000 0.00000 MINI CONSTR> 2025.84133 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -1.71344 0.00150 0.03089 0.00001 MINI INTERN> 440.70484 553.95034 0.00000 269.23885 54.37087 MINI EXTERN> -2178.52358 -1167.38152 0.00000 0.00000 0.00000 MINI CONSTR> 2025.92676 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505606 ATOM PAIRS WERE FOUND FOR ATOM LIST 37022 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -1.71477 0.00133 0.03445 0.00001 MINI INTERN> 440.69037 553.93407 0.00000 269.23568 54.36839 MINI EXTERN> -2178.53560 -1167.41565 0.00000 0.00000 0.00000 MINI CONSTR> 2026.00796 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -1.71477 0.00133 0.03445 0.00000 STPD INTERN> 440.69037 553.93407 0.00000 269.23568 54.36839 STPD EXTERN> -2178.53560 -1167.41565 0.00000 0.00000 0.00000 STPD CONSTR> 2026.00796 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505606 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505606 ATOM PAIRS WERE FOUND FOR ATOM LIST 37022 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -1.71488 0.00011 0.01654 0.00000 MINI INTERN> 440.66652 553.98663 0.00000 269.21657 54.37367 MINI EXTERN> -2178.53165 -1167.40834 0.00000 0.00000 0.00000 MINI CONSTR> 2025.98171 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 3 -1.74119 0.02630 0.00525 0.02000 CONJ INTERN> 440.07015 553.54063 0.00000 269.04385 54.29735 CONJ EXTERN> -2178.96466 -1168.64378 0.00000 0.00000 0.00000 CONJ CONSTR> 2028.91527 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "5400" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 4.1424 ( PROT GLY 1 HT2 ) 4.1424 ( PROT GLY 1 N ) 5.1780 ( PROT GLY 1 HT3 ) 4.1424 ( PROT GLY 1 CA ) 5.1780 ( PROT GLY 1 C ) 5.1780 ( PROT GLY 1 O ) 5.1780 ( PROT SER 2 N ) 5.1780 ( PROT SER 2 H ) 4.1424 ( PROT SER 2 CA ) 5.1780 ( PROT SER 2 CB ) 4.1424 ( PROT SER 2 OG ) 4.1424 ( PROT SER 2 HG ) 4.1424 ( PROT SER 2 C ) 5.1780 ( PROT SER 2 O ) 5.1780 ( PROT GLU 3 N ) 5.1780 ( PROT GLU 3 H ) 4.1424 ( PROT GLU 3 CA ) 5.1780 ( PROT GLU 3 CB ) 4.1424 ( PROT GLU 3 CG ) 4.1424 ( PROT GLU 3 CD ) 4.1424 ( PROT GLU 3 OE1 ) 4.1424 ( PROT GLU 3 OE2 ) 4.1424 ( PROT GLU 3 C ) 5.1780 ( PROT GLU 3 O ) 5.1780 ( PROT PRO 4 N ) 5.1780 ( PROT PRO 4 CD ) 4.1424 ( PROT PRO 4 CA ) 5.1780 ( PROT PRO 4 CB ) 4.1424 ( PROT PRO 4 CG ) 4.1424 ( PROT PRO 4 C ) 5.1780 ( PROT PRO 4 O ) 5.1780 ( PROT ALA 5 N ) 5.1780 ( PROT ALA 5 H ) 4.1424 ( PROT ALA 5 CA ) 5.1780 ( PROT ALA 5 CB ) 4.1424 ( PROT ALA 5 C ) 5.1780 ( PROT ALA 5 O ) 5.1780 ( PROT VAL 6 N ) 5.1780 ( PROT VAL 6 H ) 4.1424 ( PROT VAL 6 CA ) 5.1780 ( PROT VAL 6 CB ) 4.1424 ( PROT VAL 6 CG1 ) 4.1424 ( PROT VAL 6 CG2 ) 4.1424 ( PROT VAL 6 C ) 5.1780 ( PROT VAL 6 O ) 5.1780 ( PROT TYR 7 N ) 5.1780 ( PROT TYR 7 H ) 4.1424 ( PROT TYR 7 CA ) 5.1780 ( PROT TYR 7 CB ) 4.1424 ( PROT TYR 7 CG ) 4.1424 ( PROT TYR 7 CD1 ) 4.1424 ( PROT TYR 7 CE1 ) 4.1424 ( PROT TYR 7 CD2 ) 4.1424 ( PROT TYR 7 CE2 ) 4.1424 ( PROT TYR 7 CZ ) 4.1424 ( PROT TYR 7 OH ) 4.1424 ( PROT TYR 7 HH ) 4.1424 ( PROT TYR 7 C ) 5.1780 ( PROT TYR 7 O ) 5.1780 ( PROT PHE 8 N ) 5.1780 ( PROT PHE 8 H ) 4.1424 ( PROT PHE 8 CA ) 5.1780 ( PROT PHE 8 CB ) 4.1424 ( PROT PHE 8 CG ) 4.1424 ( PROT PHE 8 CD1 ) 4.1424 ( PROT PHE 8 CD2 ) 4.1424 ( PROT PHE 8 CE1 ) 4.1424 ( PROT PHE 8 CE2 ) 4.1424 ( PROT PHE 8 CZ ) 4.1424 ( PROT PHE 8 C ) 5.1780 ( PROT PHE 8 O ) 5.1780 ( PROT LYS 9 N ) 5.1780 ( PROT LYS 9 H ) 4.1424 ( PROT LYS 9 CA ) 5.1780 ( PROT LYS 9 CB ) 4.1424 ( PROT LYS 9 CG ) 4.1424 ( PROT LYS 9 CD ) 4.1424 ( PROT LYS 9 CE ) 4.1424 ( PROT LYS 9 NZ ) 4.1424 ( PROT LYS 9 HZ1 ) 4.1424 ( PROT LYS 9 HZ2 ) 4.1424 ( PROT LYS 9 HZ3 ) 4.1424 ( PROT LYS 9 C ) 5.1780 ( PROT LYS 9 O ) 5.1780 ( PROT GLU 10 N ) 5.1780 ( PROT GLU 10 H ) 4.1424 ( PROT GLU 10 CA ) 5.1780 ( PROT GLU 10 CB ) 4.1424 ( PROT GLU 10 CG ) 4.1424 ( PROT GLU 10 CD ) 4.1424 ( PROT GLU 10 OE1 ) 4.1424 ( PROT GLU 10 OE2 ) 4.1424 ( PROT GLU 10 C ) 5.1780 ( PROT GLU 10 O ) 5.1780 ( PROT GLN 11 N ) 5.1780 ( PROT GLN 11 H ) 4.1424 ( PROT GLN 11 CA ) 5.1780 ( PROT GLN 11 CB ) 4.1424 ( PROT GLN 11 CG ) 4.1424 ( PROT GLN 11 CD ) 4.1424 ( PROT GLN 11 OE1 ) 4.1424 ( PROT GLN 11 NE2 ) 4.1424 ( PROT GLN 11 HE21 ) 4.1424 ( PROT GLN 11 HE22 ) 4.1424 ( PROT GLN 11 C ) 5.1780 ( PROT GLN 11 O ) 5.1780 ( PROT PHE 12 N ) 5.1780 ( PROT PHE 12 H ) 4.1424 ( PROT PHE 12 CA ) 5.1780 ( PROT PHE 12 CB ) 4.1424 ( PROT PHE 12 CG ) 4.1424 ( PROT PHE 12 CD1 ) 4.1424 ( PROT PHE 12 CD2 ) 4.1424 ( PROT PHE 12 CE1 ) 4.1424 ( PROT PHE 12 CE2 ) 4.1424 ( PROT PHE 12 CZ ) 4.1424 ( PROT PHE 12 C ) 5.1780 ( PROT PHE 12 O ) 5.1780 ( PROT LEU 13 N ) 5.1780 ( PROT LEU 13 H ) 4.1424 ( PROT LEU 13 CA ) 5.1780 ( PROT LEU 13 CB ) 4.1424 ( PROT LEU 13 CG ) 4.1424 ( PROT LEU 13 CD1 ) 4.1424 ( PROT LEU 13 CD2 ) 4.1424 ( PROT LEU 13 C ) 5.1780 ( PROT LEU 13 O ) 5.1780 ( PROT ASP 14 N ) 5.1780 ( PROT ASP 14 H ) 4.1424 ( PROT ASP 14 CA ) 5.1780 ( PROT ASP 14 CB ) 4.1424 ( PROT ASP 14 CG ) 4.1424 ( PROT ASP 14 OD1 ) 4.1424 ( PROT ASP 14 OD2 ) 4.1424 ( PROT ASP 14 C ) 5.1780 ( PROT ASP 14 O ) 5.1780 ( PROT GLY 15 N ) 5.1780 ( PROT GLY 15 H ) 4.1424 ( PROT GLY 15 CA ) 5.1780 ( PROT GLY 15 C ) 5.1780 ( PROT GLY 15 O ) 5.1780 ( PROT ASP 16 N ) 5.1780 ( PROT ASP 16 H ) 4.1424 ( PROT ASP 16 CA ) 5.1780 ( PROT ASP 16 CB ) 4.1424 ( PROT ASP 16 CG ) 4.1424 ( PROT ASP 16 OD1 ) 4.1424 ( PROT ASP 16 OD2 ) 4.1424 ( PROT ASP 16 C ) 5.1780 ( PROT ASP 16 O ) 5.1780 ( PROT GLY 17 N ) 5.1780 ( PROT GLY 17 H ) 4.1424 ( PROT GLY 17 CA ) 5.1780 ( PROT GLY 17 C ) 5.1780 ( PROT GLY 17 O ) 5.1780 ( PROT TRP 18 N ) 5.1780 ( PROT TRP 18 H ) 4.1424 ( PROT TRP 18 CA ) 5.1780 ( PROT TRP 18 CB ) 4.1424 ( PROT TRP 18 CG ) 4.1424 ( PROT TRP 18 CD2 ) 4.1424 ( PROT TRP 18 CE2 ) 4.1424 ( PROT TRP 18 CE3 ) 4.1424 ( PROT TRP 18 CD1 ) 4.1424 ( PROT TRP 18 NE1 ) 4.1424 ( PROT TRP 18 HE1 ) 4.1424 ( PROT TRP 18 CZ2 ) 4.1424 ( PROT TRP 18 CZ3 ) 4.1424 ( PROT TRP 18 CH2 ) 4.1424 ( PROT TRP 18 C ) 5.1780 ( PROT TRP 18 O ) 5.1780 ( PROT THR 19 N ) 5.1780 ( PROT THR 19 H ) 4.1424 ( PROT THR 19 CA ) 5.1780 ( PROT THR 19 CB ) 4.1424 ( PROT THR 19 OG1 ) 4.1424 ( PROT THR 19 HG1 ) 4.1424 ( PROT THR 19 CG2 ) 4.1424 ( PROT THR 19 C ) 5.1780 ( PROT THR 19 O ) 5.1780 ( PROT SER 20 N ) 5.1780 ( PROT SER 20 H ) 4.1424 ( PROT SER 20 CA ) 5.1780 ( PROT SER 20 CB ) 4.1424 ( PROT SER 20 OG ) 4.1424 ( PROT SER 20 HG ) 4.1424 ( PROT SER 20 C ) 5.1780 ( PROT SER 20 O ) 5.1780 ( PROT ARG 21 N ) 5.1780 ( PROT ARG 21 H ) 4.1424 ( PROT ARG 21 CA ) 5.1780 ( PROT ARG 21 CB ) 4.1424 ( PROT ARG 21 CG ) 4.1424 ( PROT ARG 21 CD ) 4.1424 ( PROT ARG 21 NE ) 4.1424 ( PROT ARG 21 HE ) 4.1424 ( PROT ARG 21 CZ ) 4.1424 ( PROT ARG 21 NH1 ) 4.1424 ( PROT ARG 21 HH11 ) 4.1424 ( PROT ARG 21 HH12 ) 4.1424 ( PROT ARG 21 NH2 ) 4.1424 ( PROT ARG 21 HH21 ) 4.1424 ( PROT ARG 21 HH22 ) 4.1424 ( PROT ARG 21 C ) 5.1780 ( PROT ARG 21 O ) 5.1780 ( PROT TRP 22 N ) 5.1780 ( PROT TRP 22 H ) 4.1424 ( PROT TRP 22 CA ) 5.1780 ( PROT TRP 22 CB ) 4.1424 ( PROT TRP 22 CG ) 4.1424 ( PROT TRP 22 CD2 ) 4.1424 ( PROT TRP 22 CE2 ) 4.1424 ( PROT TRP 22 CE3 ) 4.1424 ( PROT TRP 22 CD1 ) 4.1424 ( PROT TRP 22 NE1 ) 4.1424 ( PROT TRP 22 HE1 ) 4.1424 ( PROT TRP 22 CZ2 ) 4.1424 ( PROT TRP 22 CZ3 ) 4.1424 ( PROT TRP 22 CH2 ) 4.1424 ( PROT TRP 22 C ) 5.1780 ( PROT TRP 22 O ) 5.1780 ( PROT ILE 23 N ) 5.1780 ( PROT ILE 23 H ) 4.1424 ( PROT ILE 23 CA ) 5.1780 ( PROT ILE 23 CB ) 4.1424 ( PROT ILE 23 CG2 ) 4.1424 ( PROT ILE 23 CG1 ) 4.1424 ( PROT ILE 23 CD ) 4.1424 ( PROT ILE 23 C ) 5.1780 ( PROT ILE 23 O ) 5.1780 ( PROT GLU 24 N ) 5.1780 ( PROT GLU 24 H ) 4.1424 ( PROT GLU 24 CA ) 5.1780 ( PROT GLU 24 CB ) 4.1424 ( PROT GLU 24 CG ) 4.1424 ( PROT GLU 24 CD ) 4.1424 ( PROT GLU 24 OE1 ) 4.1424 ( PROT GLU 24 OE2 ) 4.1424 ( PROT GLU 24 C ) 5.1780 ( PROT GLU 24 O ) 5.1780 ( PROT SER 25 N ) 5.1780 ( PROT SER 25 H ) 4.1424 ( PROT SER 25 CA ) 5.1780 ( PROT SER 25 CB ) 4.1424 ( PROT SER 25 OG ) 4.1424 ( PROT SER 25 HG ) 4.1424 ( PROT SER 25 C ) 5.1780 ( PROT SER 25 O ) 5.1780 ( PROT LYS 26 N ) 5.1780 ( PROT LYS 26 H ) 4.1424 ( PROT LYS 26 CA ) 5.1780 ( PROT LYS 26 CB ) 4.1424 ( PROT LYS 26 CG ) 4.1424 ( PROT LYS 26 CD ) 4.1424 ( PROT LYS 26 CE ) 4.1424 ( PROT LYS 26 NZ ) 4.1424 ( PROT LYS 26 HZ1 ) 4.1424 ( PROT LYS 26 HZ2 ) 4.1424 ( PROT LYS 26 HZ3 ) 4.1424 ( PROT LYS 26 C ) 5.1780 ( PROT LYS 26 O ) 5.1780 ( PROT HIS 27 N ) 5.1780 ( PROT HIS 27 H ) 4.1424 ( PROT HIS 27 CA ) 5.1780 ( PROT HIS 27 CB ) 4.1424 ( PROT HIS 27 CG ) 4.1424 ( PROT HIS 27 ND1 ) 4.1424 ( PROT HIS 27 HD1 ) 4.1424 ( PROT HIS 27 CD2 ) 4.1424 ( PROT HIS 27 NE2 ) 4.1424 ( PROT HIS 27 CE1 ) 4.1424 ( PROT HIS 27 C ) 5.1780 ( PROT HIS 27 O ) 5.1780 ( PROT LYS 28 N ) 5.1780 ( PROT LYS 28 H ) 4.1424 ( PROT LYS 28 CA ) 5.1780 ( PROT LYS 28 CB ) 4.1424 ( PROT LYS 28 CG ) 4.1424 ( PROT LYS 28 CD ) 4.1424 ( PROT LYS 28 CE ) 4.1424 ( PROT LYS 28 NZ ) 4.1424 ( PROT LYS 28 HZ1 ) 4.1424 ( PROT LYS 28 HZ2 ) 4.1424 ( PROT LYS 28 HZ3 ) 4.1424 ( PROT LYS 28 C ) 5.1780 ( PROT LYS 28 O ) 5.1780 ( PROT SER 29 N ) 5.1780 ( PROT SER 29 H ) 4.1424 ( PROT SER 29 CA ) 5.1780 ( PROT SER 29 CB ) 4.1424 ( PROT SER 29 OG ) 4.1424 ( PROT SER 29 HG ) 4.1424 ( PROT SER 29 C ) 5.1780 ( PROT SER 29 O ) 5.1780 ( PROT ASP 30 N ) 5.1780 ( PROT ASP 30 H ) 4.1424 ( PROT ASP 30 CA ) 5.1780 ( PROT ASP 30 CB ) 4.1424 ( PROT ASP 30 CG ) 4.1424 ( PROT ASP 30 OD1 ) 4.1424 ( PROT ASP 30 OD2 ) 4.1424 ( PROT ASP 30 C ) 5.1780 ( PROT ASP 30 O ) 5.1780 ( PROT PHE 31 N ) 5.1780 ( PROT PHE 31 H ) 4.1424 ( PROT PHE 31 CA ) 5.1780 ( PROT PHE 31 CB ) 4.1424 ( PROT PHE 31 CG ) 4.1424 ( PROT PHE 31 CD1 ) 4.1424 ( PROT PHE 31 CD2 ) 4.1424 ( PROT PHE 31 CE1 ) 4.1424 ( PROT PHE 31 CE2 ) 4.1424 ( PROT PHE 31 CZ ) 4.1424 ( PROT PHE 31 C ) 5.1780 ( PROT PHE 31 O ) 5.1780 ( PROT GLY 32 N ) 5.1780 ( PROT GLY 32 H ) 4.1424 ( PROT GLY 32 CA ) 5.1780 ( PROT GLY 32 C ) 5.1780 ( PROT GLY 32 O ) 5.1780 ( PROT LYS 33 N ) 5.1780 ( PROT LYS 33 H ) 4.1424 ( PROT LYS 33 CA ) 5.1780 ( PROT LYS 33 CB ) 4.1424 ( PROT LYS 33 CG ) 4.1424 ( PROT LYS 33 CD ) 4.1424 ( PROT LYS 33 CE ) 4.1424 ( PROT LYS 33 NZ ) 4.1424 ( PROT LYS 33 HZ1 ) 4.1424 ( PROT LYS 33 HZ2 ) 4.1424 ( PROT LYS 33 HZ3 ) 4.1424 ( PROT LYS 33 C ) 5.1780 ( PROT LYS 33 O ) 5.1780 ( PROT PHE 34 N ) 5.1780 ( PROT PHE 34 H ) 4.1424 ( PROT PHE 34 CA ) 5.1780 ( PROT PHE 34 CB ) 4.1424 ( PROT PHE 34 CG ) 4.1424 ( PROT PHE 34 CD1 ) 4.1424 ( PROT PHE 34 CD2 ) 4.1424 ( PROT PHE 34 CE1 ) 4.1424 ( PROT PHE 34 CE2 ) 4.1424 ( PROT PHE 34 CZ ) 4.1424 ( PROT PHE 34 C ) 5.1780 ( PROT PHE 34 O ) 5.1780 ( PROT VAL 35 N ) 5.1780 ( PROT VAL 35 H ) 4.1424 ( PROT VAL 35 CA ) 5.1780 ( PROT VAL 35 CB ) 4.1424 ( PROT VAL 35 CG1 ) 4.1424 ( PROT VAL 35 CG2 ) 4.1424 ( PROT VAL 35 C ) 5.1780 ( PROT VAL 35 O ) 5.1780 ( PROT LEU 36 N ) 5.1780 ( PROT LEU 36 H ) 4.1424 ( PROT LEU 36 CA ) 5.1780 ( PROT LEU 36 CB ) 4.1424 ( PROT LEU 36 CG ) 4.1424 ( PROT LEU 36 CD1 ) 4.1424 ( PROT LEU 36 CD2 ) 4.1424 ( PROT LEU 36 C ) 5.1780 ( PROT LEU 36 O ) 5.1780 ( PROT SER 37 N ) 5.1780 ( PROT SER 37 H ) 4.1424 ( PROT SER 37 CA ) 5.1780 ( PROT SER 37 CB ) 4.1424 ( PROT SER 37 OG ) 4.1424 ( PROT SER 37 HG ) 4.1424 ( PROT SER 37 C ) 5.1780 ( PROT SER 37 O ) 5.1780 ( PROT SER 38 N ) 5.1780 ( PROT SER 38 H ) 4.1424 ( PROT SER 38 CA ) 5.1780 ( PROT SER 38 CB ) 4.1424 ( PROT SER 38 OG ) 4.1424 ( PROT SER 38 HG ) 4.1424 ( PROT SER 38 C ) 5.1780 ( PROT SER 38 O ) 5.1780 ( PROT GLY 39 N ) 5.1780 ( PROT GLY 39 H ) 4.1424 ( PROT GLY 39 CA ) 5.1780 ( PROT GLY 39 C ) 5.1780 ( PROT GLY 39 O ) 5.1780 ( PROT LYS 40 N ) 5.1780 ( PROT LYS 40 H ) 4.1424 ( PROT LYS 40 CA ) 5.1780 ( PROT LYS 40 CB ) 4.1424 ( PROT LYS 40 CG ) 4.1424 ( PROT LYS 40 CD ) 4.1424 ( PROT LYS 40 CE ) 4.1424 ( PROT LYS 40 NZ ) 4.1424 ( PROT LYS 40 HZ1 ) 4.1424 ( PROT LYS 40 HZ2 ) 4.1424 ( PROT LYS 40 HZ3 ) 4.1424 ( PROT LYS 40 C ) 5.1780 ( PROT LYS 40 O ) 5.1780 ( PROT PHE 41 N ) 5.1780 ( PROT PHE 41 H ) 4.1424 ( PROT PHE 41 CA ) 5.1780 ( PROT PHE 41 CB ) 4.1424 ( PROT PHE 41 CG ) 4.1424 ( PROT PHE 41 CD1 ) 4.1424 ( PROT PHE 41 CD2 ) 4.1424 ( PROT PHE 41 CE1 ) 4.1424 ( PROT PHE 41 CE2 ) 4.1424 ( PROT PHE 41 CZ ) 4.1424 ( PROT PHE 41 C ) 5.1780 ( PROT PHE 41 O ) 5.1780 ( PROT TYR 42 N ) 5.1780 ( PROT TYR 42 H ) 4.1424 ( PROT TYR 42 CA ) 5.1780 ( PROT TYR 42 CB ) 4.1424 ( PROT TYR 42 CG ) 4.1424 ( PROT TYR 42 CD1 ) 4.1424 ( PROT TYR 42 CE1 ) 4.1424 ( PROT TYR 42 CD2 ) 4.1424 ( PROT TYR 42 CE2 ) 4.1424 ( PROT TYR 42 CZ ) 4.1424 ( PROT TYR 42 OH ) 4.1424 ( PROT TYR 42 HH ) 4.1424 ( PROT TYR 42 C ) 5.1780 ( PROT TYR 42 O ) 5.1780 ( PROT GLY 43 N ) 5.1780 ( PROT GLY 43 H ) 4.1424 ( PROT GLY 43 CA ) 5.1780 ( PROT GLY 43 C ) 5.1780 ( PROT GLY 43 O ) 5.1780 ( PROT ASP 44 N ) 5.1780 ( PROT ASP 44 H ) 4.1424 ( PROT ASP 44 CA ) 5.1780 ( PROT ASP 44 CB ) 4.1424 ( PROT ASP 44 CG ) 4.1424 ( PROT ASP 44 OD1 ) 4.1424 ( PROT ASP 44 OD2 ) 4.1424 ( PROT ASP 44 C ) 5.1780 ( PROT ASP 44 O ) 5.1780 ( PROT GLU 45 N ) 5.1780 ( PROT GLU 45 H ) 4.1424 ( PROT GLU 45 CA ) 5.1780 ( PROT GLU 45 CB ) 4.1424 ( PROT GLU 45 CG ) 4.1424 ( PROT GLU 45 CD ) 4.1424 ( PROT GLU 45 OE1 ) 4.1424 ( PROT GLU 45 OE2 ) 4.1424 ( PROT GLU 45 C ) 5.1780 ( PROT GLU 45 O ) 5.1780 ( PROT GLU 46 N ) 5.1780 ( PROT GLU 46 H ) 4.1424 ( PROT GLU 46 CA ) 5.1780 ( PROT GLU 46 CB ) 4.1424 ( PROT GLU 46 CG ) 4.1424 ( PROT GLU 46 CD ) 4.1424 ( PROT GLU 46 OE1 ) 4.1424 ( PROT GLU 46 OE2 ) 4.1424 ( PROT GLU 46 C ) 5.1780 ( PROT GLU 46 O ) 5.1780 ( PROT LYS 47 N ) 5.1780 ( PROT LYS 47 H ) 4.1424 ( PROT LYS 47 CA ) 5.1780 ( PROT LYS 47 CB ) 4.1424 ( PROT LYS 47 CG ) 4.1424 ( PROT LYS 47 CD ) 4.1424 ( PROT LYS 47 CE ) 4.1424 ( PROT LYS 47 NZ ) 4.1424 ( PROT LYS 47 HZ1 ) 4.1424 ( PROT LYS 47 HZ2 ) 4.1424 ( PROT LYS 47 HZ3 ) 4.1424 ( PROT LYS 47 C ) 5.1780 ( PROT LYS 47 O ) 5.1780 ( PROT ASP 48 N ) 5.1780 ( PROT ASP 48 H ) 4.1424 ( PROT ASP 48 CA ) 5.1780 ( PROT ASP 48 CB ) 4.1424 ( PROT ASP 48 CG ) 4.1424 ( PROT ASP 48 OD1 ) 4.1424 ( PROT ASP 48 OD2 ) 4.1424 ( PROT ASP 48 C ) 5.1780 ( PROT ASP 48 O ) 5.1780 ( PROT LYS 49 N ) 5.1780 ( PROT LYS 49 H ) 4.1424 ( PROT LYS 49 CA ) 5.1780 ( PROT LYS 49 CB ) 4.1424 ( PROT LYS 49 CG ) 4.1424 ( PROT LYS 49 CD ) 4.1424 ( PROT LYS 49 CE ) 4.1424 ( PROT LYS 49 NZ ) 4.1424 ( PROT LYS 49 HZ1 ) 4.1424 ( PROT LYS 49 HZ2 ) 4.1424 ( PROT LYS 49 HZ3 ) 4.1424 ( PROT LYS 49 C ) 5.1780 ( PROT LYS 49 O ) 5.1780 ( PROT GLY 50 N ) 5.1780 ( PROT GLY 50 H ) 4.1424 ( PROT GLY 50 CA ) 5.1780 ( PROT GLY 50 C ) 5.1780 ( PROT GLY 50 O ) 5.1780 ( PROT LEU 51 N ) 5.1780 ( PROT LEU 51 H ) 4.1424 ( PROT LEU 51 CA ) 5.1780 ( PROT LEU 51 CB ) 4.1424 ( PROT LEU 51 CG ) 4.1424 ( PROT LEU 51 CD1 ) 4.1424 ( PROT LEU 51 CD2 ) 4.1424 ( PROT LEU 51 C ) 5.1780 ( PROT LEU 51 O ) 5.1780 ( PROT GLN 52 N ) 5.1780 ( PROT GLN 52 H ) 4.1424 ( PROT GLN 52 CA ) 5.1780 ( PROT GLN 52 CB ) 4.1424 ( PROT GLN 52 CG ) 4.1424 ( PROT GLN 52 CD ) 4.1424 ( PROT GLN 52 OE1 ) 4.1424 ( PROT GLN 52 NE2 ) 4.1424 ( PROT GLN 52 HE21 ) 4.1424 ( PROT GLN 52 HE22 ) 4.1424 ( PROT GLN 52 C ) 5.1780 ( PROT GLN 52 O ) 5.1780 ( PROT THR 53 N ) 5.1780 ( PROT THR 53 H ) 4.1424 ( PROT THR 53 CA ) 5.1780 ( PROT THR 53 CB ) 4.1424 ( PROT THR 53 OG1 ) 4.1424 ( PROT THR 53 HG1 ) 4.1424 ( PROT THR 53 CG2 ) 4.1424 ( PROT THR 53 C ) 5.1780 ( PROT THR 53 O ) 5.1780 ( PROT SER 54 N ) 5.1780 ( PROT SER 54 H ) 4.1424 ( PROT SER 54 CA ) 5.1780 ( PROT SER 54 CB ) 4.1424 ( PROT SER 54 OG ) 4.1424 ( PROT SER 54 HG ) 4.1424 ( PROT SER 54 C ) 5.1780 ( PROT SER 54 O ) 5.1780 ( PROT GLN 55 N ) 5.1780 ( PROT GLN 55 H ) 4.1424 ( PROT GLN 55 CA ) 5.1780 ( PROT GLN 55 CB ) 4.1424 ( PROT GLN 55 CG ) 4.1424 ( PROT GLN 55 CD ) 4.1424 ( PROT GLN 55 OE1 ) 4.1424 ( PROT GLN 55 NE2 ) 4.1424 ( PROT GLN 55 HE21 ) 4.1424 ( PROT GLN 55 HE22 ) 4.1424 ( PROT GLN 55 C ) 5.1780 ( PROT GLN 55 O ) 5.1780 ( PROT ASP 56 N ) 5.1780 ( PROT ASP 56 H ) 4.1424 ( PROT ASP 56 CA ) 5.1780 ( PROT ASP 56 CB ) 4.1424 ( PROT ASP 56 CG ) 4.1424 ( PROT ASP 56 OD1 ) 4.1424 ( PROT ASP 56 OD2 ) 4.1424 ( PROT ASP 56 C ) 5.1780 ( PROT ASP 56 O ) 5.1780 ( PROT ALA 57 N ) 5.1780 ( PROT ALA 57 H ) 4.1424 ( PROT ALA 57 CA ) 5.1780 ( PROT ALA 57 CB ) 4.1424 ( PROT ALA 57 C ) 5.1780 ( PROT ALA 57 O ) 5.1780 ( PROT ARG 58 N ) 5.1780 ( PROT ARG 58 H ) 4.1424 ( PROT ARG 58 CA ) 5.1780 ( PROT ARG 58 CB ) 4.1424 ( PROT ARG 58 CG ) 4.1424 ( PROT ARG 58 CD ) 4.1424 ( PROT ARG 58 NE ) 4.1424 ( PROT ARG 58 HE ) 4.1424 ( PROT ARG 58 CZ ) 4.1424 ( PROT ARG 58 NH1 ) 4.1424 ( PROT ARG 58 HH11 ) 4.1424 ( PROT ARG 58 HH12 ) 4.1424 ( PROT ARG 58 NH2 ) 4.1424 ( PROT ARG 58 HH21 ) 4.1424 ( PROT ARG 58 HH22 ) 4.1424 ( PROT ARG 58 C ) 5.1780 ( PROT ARG 58 O ) 5.1780 ( PROT PHE 59 N ) 5.1780 ( PROT PHE 59 H ) 4.1424 ( PROT PHE 59 CA ) 5.1780 ( PROT PHE 59 CB ) 4.1424 ( PROT PHE 59 CG ) 4.1424 ( PROT PHE 59 CD1 ) 4.1424 ( PROT PHE 59 CD2 ) 4.1424 ( PROT PHE 59 CE1 ) 4.1424 ( PROT PHE 59 CE2 ) 4.1424 ( PROT PHE 59 CZ ) 4.1424 ( PROT PHE 59 C ) 5.1780 ( PROT PHE 59 O ) 5.1780 ( PROT TYR 60 N ) 5.1780 ( PROT TYR 60 H ) 4.1424 ( PROT TYR 60 CA ) 5.1780 ( PROT TYR 60 CB ) 4.1424 ( PROT TYR 60 CG ) 4.1424 ( PROT TYR 60 CD1 ) 4.1424 ( PROT TYR 60 CE1 ) 4.1424 ( PROT TYR 60 CD2 ) 4.1424 ( PROT TYR 60 CE2 ) 4.1424 ( PROT TYR 60 CZ ) 4.1424 ( PROT TYR 60 OH ) 4.1424 ( PROT TYR 60 HH ) 4.1424 ( PROT TYR 60 C ) 5.1780 ( PROT TYR 60 O ) 5.1780 ( PROT ALA 61 N ) 5.1780 ( PROT ALA 61 H ) 4.1424 ( PROT ALA 61 CA ) 5.1780 ( PROT ALA 61 CB ) 4.1424 ( PROT ALA 61 C ) 5.1780 ( PROT ALA 61 O ) 5.1780 ( PROT LEU 62 N ) 5.1780 ( PROT LEU 62 H ) 4.1424 ( PROT LEU 62 CA ) 5.1780 ( PROT LEU 62 CB ) 4.1424 ( PROT LEU 62 CG ) 4.1424 ( PROT LEU 62 CD1 ) 4.1424 ( PROT LEU 62 CD2 ) 4.1424 ( PROT LEU 62 C ) 5.1780 ( PROT LEU 62 O ) 5.1780 ( PROT SER 63 N ) 5.1780 ( PROT SER 63 H ) 4.1424 ( PROT SER 63 CA ) 5.1780 ( PROT SER 63 CB ) 4.1424 ( PROT SER 63 OG ) 4.1424 ( PROT SER 63 HG ) 4.1424 ( PROT SER 63 C ) 5.1780 ( PROT SER 63 O ) 5.1780 ( PROT ALA 64 N ) 5.1780 ( PROT ALA 64 H ) 4.1424 ( PROT ALA 64 CA ) 5.1780 ( PROT ALA 64 CB ) 4.1424 ( PROT ALA 64 C ) 5.1780 ( PROT ALA 64 O ) 5.1780 ( PROT SER 65 N ) 5.1780 ( PROT SER 65 H ) 4.1424 ( PROT SER 65 CA ) 5.1780 ( PROT SER 65 CB ) 4.1424 ( PROT SER 65 OG ) 4.1424 ( PROT SER 65 HG ) 4.1424 ( PROT SER 65 C ) 5.1780 ( PROT SER 65 O ) 5.1780 ( PROT PHE 66 N ) 5.1780 ( PROT PHE 66 H ) 4.1424 ( PROT PHE 66 CA ) 5.1780 ( PROT PHE 66 CB ) 4.1424 ( PROT PHE 66 CG ) 4.1424 ( PROT PHE 66 CD1 ) 4.1424 ( PROT PHE 66 CD2 ) 4.1424 ( PROT PHE 66 CE1 ) 4.1424 ( PROT PHE 66 CE2 ) 4.1424 ( PROT PHE 66 CZ ) 4.1424 ( PROT PHE 66 C ) 5.1780 ( PROT PHE 66 O ) 5.1780 ( PROT GLU 67 N ) 5.1780 ( PROT GLU 67 H ) 4.1424 ( PROT GLU 67 CA ) 5.1780 ( PROT GLU 67 CB ) 4.1424 ( PROT GLU 67 CG ) 4.1424 ( PROT GLU 67 CD ) 4.1424 ( PROT GLU 67 OE1 ) 4.1424 ( PROT GLU 67 OE2 ) 4.1424 ( PROT GLU 67 C ) 5.1780 ( PROT GLU 67 O ) 5.1780 ( PROT PRO 68 N ) 5.1780 ( PROT PRO 68 CD ) 4.1424 ( PROT PRO 68 CA ) 5.1780 ( PROT PRO 68 CB ) 4.1424 ( PROT PRO 68 CG ) 4.1424 ( PROT PRO 68 C ) 5.1780 ( PROT PRO 68 O ) 5.1780 ( PROT PHE 69 N ) 5.1780 ( PROT PHE 69 H ) 4.1424 ( PROT PHE 69 CA ) 5.1780 ( PROT PHE 69 CB ) 4.1424 ( PROT PHE 69 CG ) 4.1424 ( PROT PHE 69 CD1 ) 4.1424 ( PROT PHE 69 CD2 ) 4.1424 ( PROT PHE 69 CE1 ) 4.1424 ( PROT PHE 69 CE2 ) 4.1424 ( PROT PHE 69 CZ ) 4.1424 ( PROT PHE 69 C ) 5.1780 ( PROT PHE 69 O ) 5.1780 ( PROT SER 70 N ) 5.1780 ( PROT SER 70 H ) 4.1424 ( PROT SER 70 CA ) 5.1780 ( PROT SER 70 CB ) 4.1424 ( PROT SER 70 OG ) 4.1424 ( PROT SER 70 HG ) 4.1424 ( PROT SER 70 C ) 5.1780 ( PROT SER 70 O ) 5.1780 ( PROT ASN 71 N ) 5.1780 ( PROT ASN 71 H ) 4.1424 ( PROT ASN 71 CA ) 5.1780 ( PROT ASN 71 CB ) 4.1424 ( PROT ASN 71 CG ) 4.1424 ( PROT ASN 71 OD1 ) 4.1424 ( PROT ASN 71 ND2 ) 4.1424 ( PROT ASN 71 HD21 ) 4.1424 ( PROT ASN 71 HD22 ) 4.1424 ( PROT ASN 71 C ) 5.1780 ( PROT ASN 71 O ) 5.1780 ( PROT LYS 72 N ) 5.1780 ( PROT LYS 72 H ) 4.1424 ( PROT LYS 72 CA ) 5.1780 ( PROT LYS 72 CB ) 4.1424 ( PROT LYS 72 CG ) 4.1424 ( PROT LYS 72 CD ) 4.1424 ( PROT LYS 72 CE ) 4.1424 ( PROT LYS 72 NZ ) 4.1424 ( PROT LYS 72 HZ1 ) 4.1424 ( PROT LYS 72 HZ2 ) 4.1424 ( PROT LYS 72 HZ3 ) 4.1424 ( PROT LYS 72 C ) 5.1780 ( PROT LYS 72 O ) 5.1780 ( PROT GLY 73 N ) 5.1780 ( PROT GLY 73 H ) 4.1424 ( PROT GLY 73 CA ) 5.1780 ( PROT GLY 73 C ) 5.1780 ( PROT GLY 73 O ) 5.1780 ( PROT GLN 74 N ) 5.1780 ( PROT GLN 74 H ) 4.1424 ( PROT GLN 74 CA ) 5.1780 ( PROT GLN 74 CB ) 4.1424 ( PROT GLN 74 CG ) 4.1424 ( PROT GLN 74 CD ) 4.1424 ( PROT GLN 74 OE1 ) 4.1424 ( PROT GLN 74 NE2 ) 4.1424 ( PROT GLN 74 HE21 ) 4.1424 ( PROT GLN 74 HE22 ) 4.1424 ( PROT GLN 74 C ) 5.1780 ( PROT GLN 74 O ) 5.1780 ( PROT THR 75 N ) 5.1780 ( PROT THR 75 H ) 4.1424 ( PROT THR 75 CA ) 5.1780 ( PROT THR 75 CB ) 4.1424 ( PROT THR 75 OG1 ) 4.1424 ( PROT THR 75 HG1 ) 4.1424 ( PROT THR 75 CG2 ) 4.1424 ( PROT THR 75 C ) 5.1780 ( PROT THR 75 O ) 5.1780 ( PROT LEU 76 N ) 5.1780 ( PROT LEU 76 H ) 4.1424 ( PROT LEU 76 CA ) 5.1780 ( PROT LEU 76 CB ) 4.1424 ( PROT LEU 76 CG ) 4.1424 ( PROT LEU 76 CD1 ) 4.1424 ( PROT LEU 76 CD2 ) 4.1424 ( PROT LEU 76 C ) 5.1780 ( PROT LEU 76 O ) 5.1780 ( PROT VAL 77 N ) 5.1780 ( PROT VAL 77 H ) 4.1424 ( PROT VAL 77 CA ) 5.1780 ( PROT VAL 77 CB ) 4.1424 ( PROT VAL 77 CG1 ) 4.1424 ( PROT VAL 77 CG2 ) 4.1424 ( PROT VAL 77 C ) 5.1780 ( PROT VAL 77 O ) 5.1780 ( PROT VAL 78 N ) 5.1780 ( PROT VAL 78 H ) 4.1424 ( PROT VAL 78 CA ) 5.1780 ( PROT VAL 78 CB ) 4.1424 ( PROT VAL 78 CG1 ) 4.1424 ( PROT VAL 78 CG2 ) 4.1424 ( PROT VAL 78 C ) 5.1780 ( PROT VAL 78 O ) 5.1780 ( PROT GLN 79 N ) 5.1780 ( PROT GLN 79 H ) 4.1424 ( PROT GLN 79 CA ) 5.1780 ( PROT GLN 79 CB ) 4.1424 ( PROT GLN 79 CG ) 4.1424 ( PROT GLN 79 CD ) 4.1424 ( PROT GLN 79 OE1 ) 4.1424 ( PROT GLN 79 NE2 ) 4.1424 ( PROT GLN 79 HE21 ) 4.1424 ( PROT GLN 79 HE22 ) 4.1424 ( PROT GLN 79 C ) 5.1780 ( PROT GLN 79 O ) 5.1780 ( PROT PHE 80 N ) 5.1780 ( PROT PHE 80 H ) 4.1424 ( PROT PHE 80 CA ) 5.1780 ( PROT PHE 80 CB ) 4.1424 ( PROT PHE 80 CG ) 4.1424 ( PROT PHE 80 CD1 ) 4.1424 ( PROT PHE 80 CD2 ) 4.1424 ( PROT PHE 80 CE1 ) 4.1424 ( PROT PHE 80 CE2 ) 4.1424 ( PROT PHE 80 CZ ) 4.1424 ( PROT PHE 80 C ) 5.1780 ( PROT PHE 80 O ) 5.1780 ( PROT THR 81 N ) 5.1780 ( PROT THR 81 H ) 4.1424 ( PROT THR 81 CA ) 5.1780 ( PROT THR 81 CB ) 4.1424 ( PROT THR 81 OG1 ) 4.1424 ( PROT THR 81 HG1 ) 4.1424 ( PROT THR 81 CG2 ) 4.1424 ( PROT THR 81 C ) 5.1780 ( PROT THR 81 O ) 5.1780 ( PROT VAL 82 N ) 5.1780 ( PROT VAL 82 H ) 4.1424 ( PROT VAL 82 CA ) 5.1780 ( PROT VAL 82 CB ) 4.1424 ( PROT VAL 82 CG1 ) 4.1424 ( PROT VAL 82 CG2 ) 4.1424 ( PROT VAL 82 C ) 5.1780 ( PROT VAL 82 O ) 5.1780 ( PROT LYS 83 N ) 5.1780 ( PROT LYS 83 H ) 4.1424 ( PROT LYS 83 CA ) 5.1780 ( PROT LYS 83 CB ) 4.1424 ( PROT LYS 83 CG ) 4.1424 ( PROT LYS 83 CD ) 4.1424 ( PROT LYS 83 CE ) 4.1424 ( PROT LYS 83 NZ ) 4.1424 ( PROT LYS 83 HZ1 ) 4.1424 ( PROT LYS 83 HZ2 ) 4.1424 ( PROT LYS 83 HZ3 ) 4.1424 ( PROT LYS 83 C ) 5.1780 ( PROT LYS 83 O ) 5.1780 ( PROT HIS 84 N ) 5.1780 ( PROT HIS 84 H ) 4.1424 ( PROT HIS 84 CA ) 5.1780 ( PROT HIS 84 CB ) 4.1424 ( PROT HIS 84 CG ) 4.1424 ( PROT HIS 84 ND1 ) 4.1424 ( PROT HIS 84 HD1 ) 4.1424 ( PROT HIS 84 CD2 ) 4.1424 ( PROT HIS 84 NE2 ) 4.1424 ( PROT HIS 84 CE1 ) 4.1424 ( PROT HIS 84 C ) 5.1780 ( PROT HIS 84 O ) 5.1780 ( PROT GLU 85 N ) 5.1780 ( PROT GLU 85 H ) 4.1424 ( PROT GLU 85 CA ) 5.1780 ( PROT GLU 85 CB ) 4.1424 ( PROT GLU 85 CG ) 4.1424 ( PROT GLU 85 CD ) 4.1424 ( PROT GLU 85 OE1 ) 4.1424 ( PROT GLU 85 OE2 ) 4.1424 ( PROT GLU 85 C ) 5.1780 ( PROT GLU 85 O ) 5.1780 ( PROT GLN 86 N ) 5.1780 ( PROT GLN 86 H ) 4.1424 ( PROT GLN 86 CA ) 5.1780 ( PROT GLN 86 CB ) 4.1424 ( PROT GLN 86 CG ) 4.1424 ( PROT GLN 86 CD ) 4.1424 ( PROT GLN 86 OE1 ) 4.1424 ( PROT GLN 86 NE2 ) 4.1424 ( PROT GLN 86 HE21 ) 4.1424 ( PROT GLN 86 HE22 ) 4.1424 ( PROT GLN 86 C ) 5.1780 ( PROT GLN 86 O ) 5.1780 ( PROT ASN 87 N ) 5.1780 ( PROT ASN 87 H ) 4.1424 ( PROT ASN 87 CA ) 5.1780 ( PROT ASN 87 CB ) 4.1424 ( PROT ASN 87 CG ) 4.1424 ( PROT ASN 87 OD1 ) 4.1424 ( PROT ASN 87 ND2 ) 4.1424 ( PROT ASN 87 HD21 ) 4.1424 ( PROT ASN 87 HD22 ) 4.1424 ( PROT ASN 87 C ) 5.1780 ( PROT ASN 87 O ) 5.1780 ( PROT ILE 88 N ) 5.1780 ( PROT ILE 88 H ) 4.1424 ( PROT ILE 88 CA ) 5.1780 ( PROT ILE 88 CB ) 4.1424 ( PROT ILE 88 CG2 ) 4.1424 ( PROT ILE 88 CG1 ) 4.1424 ( PROT ILE 88 CD ) 4.1424 ( PROT ILE 88 C ) 5.1780 ( PROT ILE 88 O ) 5.1780 ( PROT ASP 89 N ) 5.1780 ( PROT ASP 89 H ) 4.1424 ( PROT ASP 89 CA ) 5.1780 ( PROT ASP 89 CB ) 4.1424 ( PROT ASP 89 CG ) 4.1424 ( PROT ASP 89 OD1 ) 4.1424 ( PROT ASP 89 OD2 ) 4.1424 ( PROT ASP 89 C ) 5.1780 ( PROT ASP 89 O ) 5.1780 ( PROT CYS 90 N ) 5.1780 ( PROT CYS 90 H ) 4.1424 ( PROT CYS 90 CA ) 5.1780 ( PROT CYS 90 CB ) 4.1424 ( PROT CYS 90 SG ) 4.1424 ( PROT CYS 90 C ) 5.1780 ( PROT CYS 90 O ) 5.1780 ( PROT GLY 91 N ) 5.1780 ( PROT GLY 91 H ) 4.1424 ( PROT GLY 91 CA ) 5.1780 ( PROT GLY 91 C ) 5.1780 ( PROT GLY 91 O ) 5.1780 ( PROT GLY 92 N ) 5.1780 ( PROT GLY 92 H ) 4.1424 ( PROT GLY 92 CA ) 5.1780 ( PROT GLY 92 C ) 5.1780 ( PROT GLY 92 O ) 5.1780 ( PROT GLY 93 N ) 5.1780 ( PROT GLY 93 H ) 4.1424 ( PROT GLY 93 CA ) 5.1780 ( PROT GLY 93 C ) 5.1780 ( PROT GLY 93 O ) 5.1780 ( PROT TYR 94 N ) 5.1780 ( PROT TYR 94 H ) 4.1424 ( PROT TYR 94 CA ) 5.1780 ( PROT TYR 94 CB ) 4.1424 ( PROT TYR 94 CG ) 4.1424 ( PROT TYR 94 CD1 ) 4.1424 ( PROT TYR 94 CE1 ) 4.1424 ( PROT TYR 94 CD2 ) 4.1424 ( PROT TYR 94 CE2 ) 4.1424 ( PROT TYR 94 CZ ) 4.1424 ( PROT TYR 94 OH ) 4.1424 ( PROT TYR 94 HH ) 4.1424 ( PROT TYR 94 C ) 5.1780 ( PROT TYR 94 O ) 5.1780 ( PROT VAL 95 N ) 5.1780 ( PROT VAL 95 H ) 4.1424 ( PROT VAL 95 CA ) 5.1780 ( PROT VAL 95 CB ) 4.1424 ( PROT VAL 95 CG1 ) 4.1424 ( PROT VAL 95 CG2 ) 4.1424 ( PROT VAL 95 C ) 5.1780 ( PROT VAL 95 O ) 5.1780 ( PROT LYS 96 N ) 5.1780 ( PROT LYS 96 H ) 4.1424 ( PROT LYS 96 CA ) 5.1780 ( PROT LYS 96 CB ) 4.1424 ( PROT LYS 96 CG ) 4.1424 ( PROT LYS 96 CD ) 4.1424 ( PROT LYS 96 CE ) 4.1424 ( PROT LYS 96 NZ ) 4.1424 ( PROT LYS 96 HZ1 ) 4.1424 ( PROT LYS 96 HZ2 ) 4.1424 ( PROT LYS 96 HZ3 ) 4.1424 ( PROT LYS 96 C ) 5.1780 ( PROT LYS 96 O ) 5.1780 ( PROT LEU 97 N ) 5.1780 ( PROT LEU 97 H ) 4.1424 ( PROT LEU 97 CA ) 5.1780 ( PROT LEU 97 CB ) 4.1424 ( PROT LEU 97 CG ) 4.1424 ( PROT LEU 97 CD1 ) 4.1424 ( PROT LEU 97 CD2 ) 4.1424 ( PROT LEU 97 C ) 5.1780 ( PROT LEU 97 O ) 5.1780 ( PROT PHE 98 N ) 5.1780 ( PROT PHE 98 H ) 4.1424 ( PROT PHE 98 CA ) 5.1780 ( PROT PHE 98 CB ) 4.1424 ( PROT PHE 98 CG ) 4.1424 ( PROT PHE 98 CD1 ) 4.1424 ( PROT PHE 98 CD2 ) 4.1424 ( PROT PHE 98 CE1 ) 4.1424 ( PROT PHE 98 CE2 ) 4.1424 ( PROT PHE 98 CZ ) 4.1424 ( PROT PHE 98 C ) 5.1780 ( PROT PHE 98 O ) 5.1780 ( PROT PRO 99 N ) 5.1780 ( PROT PRO 99 CD ) 4.1424 ( PROT PRO 99 CA ) 5.1780 ( PROT PRO 99 CB ) 4.1424 ( PROT PRO 99 CG ) 4.1424 ( PROT PRO 99 C ) 5.1780 ( PROT PRO 99 O ) 5.1780 ( PROT ASN 100 N ) 5.1780 ( PROT ASN 100 H ) 4.1424 ( PROT ASN 100 CA ) 5.1780 ( PROT ASN 100 CB ) 4.1424 ( PROT ASN 100 CG ) 4.1424 ( PROT ASN 100 OD1 ) 4.1424 ( PROT ASN 100 ND2 ) 4.1424 ( PROT ASN 100 HD21 ) 4.1424 ( PROT ASN 100 HD22 ) 4.1424 ( PROT ASN 100 C ) 5.1780 ( PROT ASN 100 O ) 5.1780 ( PROT SER 101 N ) 5.1780 ( PROT SER 101 H ) 4.1424 ( PROT SER 101 CA ) 5.1780 ( PROT SER 101 CB ) 4.1424 ( PROT SER 101 OG ) 4.1424 ( PROT SER 101 HG ) 4.1424 ( PROT SER 101 C ) 5.1780 ( PROT SER 101 O ) 5.1780 ( PROT LEU 102 N ) 5.1780 ( PROT LEU 102 H ) 4.1424 ( PROT LEU 102 CA ) 5.1780 ( PROT LEU 102 CB ) 4.1424 ( PROT LEU 102 CG ) 4.1424 ( PROT LEU 102 CD1 ) 4.1424 ( PROT LEU 102 CD2 ) 4.1424 ( PROT LEU 102 C ) 5.1780 ( PROT LEU 102 O ) 5.1780 ( PROT ASP 103 N ) 5.1780 ( PROT ASP 103 H ) 4.1424 ( PROT ASP 103 CA ) 5.1780 ( PROT ASP 103 CB ) 4.1424 ( PROT ASP 103 CG ) 4.1424 ( PROT ASP 103 OD1 ) 4.1424 ( PROT ASP 103 OD2 ) 4.1424 ( PROT ASP 103 C ) 5.1780 ( PROT ASP 103 O ) 5.1780 ( PROT GLN 104 N ) 5.1780 ( PROT GLN 104 H ) 4.1424 ( PROT GLN 104 CA ) 5.1780 ( PROT GLN 104 CB ) 4.1424 ( PROT GLN 104 CG ) 4.1424 ( PROT GLN 104 CD ) 4.1424 ( PROT GLN 104 OE1 ) 4.1424 ( PROT GLN 104 NE2 ) 4.1424 ( PROT GLN 104 HE21 ) 4.1424 ( PROT GLN 104 HE22 ) 4.1424 ( PROT GLN 104 C ) 5.1780 ( PROT GLN 104 O ) 5.1780 ( PROT THR 105 N ) 5.1780 ( PROT THR 105 H ) 4.1424 ( PROT THR 105 CA ) 5.1780 ( PROT THR 105 CB ) 4.1424 ( PROT THR 105 OG1 ) 4.1424 ( PROT THR 105 HG1 ) 4.1424 ( PROT THR 105 CG2 ) 4.1424 ( PROT THR 105 C ) 5.1780 ( PROT THR 105 O ) 5.1780 ( PROT ASP 106 N ) 5.1780 ( PROT ASP 106 H ) 4.1424 ( PROT ASP 106 CA ) 5.1780 ( PROT ASP 106 CB ) 4.1424 ( PROT ASP 106 CG ) 4.1424 ( PROT ASP 106 OD1 ) 4.1424 ( PROT ASP 106 OD2 ) 4.1424 ( PROT ASP 106 C ) 5.1780 ( PROT ASP 106 O ) 5.1780 ( PROT MET 107 N ) 5.1780 ( PROT MET 107 H ) 4.1424 ( PROT MET 107 CA ) 5.1780 ( PROT MET 107 CB ) 4.1424 ( PROT MET 107 CG ) 4.1424 ( PROT MET 107 SD ) 4.1424 ( PROT MET 107 CE ) 4.1424 ( PROT MET 107 C ) 5.1780 ( PROT MET 107 O ) 5.1780 ( PROT HIS 108 N ) 5.1780 ( PROT HIS 108 H ) 4.1424 ( PROT HIS 108 CA ) 5.1780 ( PROT HIS 108 CB ) 4.1424 ( PROT HIS 108 CG ) 4.1424 ( PROT HIS 108 ND1 ) 4.1424 ( PROT HIS 108 HD1 ) 4.1424 ( PROT HIS 108 CD2 ) 4.1424 ( PROT HIS 108 NE2 ) 4.1424 ( PROT HIS 108 CE1 ) 4.1424 ( PROT HIS 108 C ) 5.1780 ( PROT HIS 108 O ) 5.1780 ( PROT GLY 109 N ) 5.1780 ( PROT GLY 109 H ) 4.1424 ( PROT GLY 109 CA ) 5.1780 ( PROT GLY 109 C ) 5.1780 ( PROT GLY 109 O ) 5.1780 ( PROT ASP 110 N ) 5.1780 ( PROT ASP 110 H ) 4.1424 ( PROT ASP 110 CA ) 5.1780 ( PROT ASP 110 CB ) 4.1424 ( PROT ASP 110 CG ) 4.1424 ( PROT ASP 110 OD1 ) 4.1424 ( PROT ASP 110 OD2 ) 4.1424 ( PROT ASP 110 C ) 5.1780 ( PROT ASP 110 O ) 5.1780 ( PROT SER 111 N ) 5.1780 ( PROT SER 111 H ) 4.1424 ( PROT SER 111 CA ) 5.1780 ( PROT SER 111 CB ) 4.1424 ( PROT SER 111 OG ) 4.1424 ( PROT SER 111 HG ) 4.1424 ( PROT SER 111 C ) 5.1780 ( PROT SER 111 O ) 5.1780 ( PROT GLU 112 N ) 5.1780 ( PROT GLU 112 H ) 4.1424 ( PROT GLU 112 CA ) 5.1780 ( PROT GLU 112 CB ) 4.1424 ( PROT GLU 112 CG ) 4.1424 ( PROT GLU 112 CD ) 4.1424 ( PROT GLU 112 OE1 ) 4.1424 ( PROT GLU 112 OE2 ) 4.1424 ( PROT GLU 112 C ) 5.1780 ( PROT GLU 112 O ) 5.1780 ( PROT TYR 113 N ) 5.1780 ( PROT TYR 113 H ) 4.1424 ( PROT TYR 113 CA ) 5.1780 ( PROT TYR 113 CB ) 4.1424 ( PROT TYR 113 CG ) 4.1424 ( PROT TYR 113 CD1 ) 4.1424 ( PROT TYR 113 CE1 ) 4.1424 ( PROT TYR 113 CD2 ) 4.1424 ( PROT TYR 113 CE2 ) 4.1424 ( PROT TYR 113 CZ ) 4.1424 ( PROT TYR 113 OH ) 4.1424 ( PROT TYR 113 HH ) 4.1424 ( PROT TYR 113 C ) 5.1780 ( PROT TYR 113 O ) 5.1780 ( PROT ASN 114 N ) 5.1780 ( PROT ASN 114 H ) 4.1424 ( PROT ASN 114 CA ) 5.1780 ( PROT ASN 114 CB ) 4.1424 ( PROT ASN 114 CG ) 4.1424 ( PROT ASN 114 OD1 ) 4.1424 ( PROT ASN 114 ND2 ) 4.1424 ( PROT ASN 114 HD21 ) 4.1424 ( PROT ASN 114 HD22 ) 4.1424 ( PROT ASN 114 C ) 5.1780 ( PROT ASN 114 O ) 5.1780 ( PROT ILE 115 N ) 5.1780 ( PROT ILE 115 H ) 4.1424 ( PROT ILE 115 CA ) 5.1780 ( PROT ILE 115 CB ) 4.1424 ( PROT ILE 115 CG2 ) 4.1424 ( PROT ILE 115 CG1 ) 4.1424 ( PROT ILE 115 CD ) 4.1424 ( PROT ILE 115 C ) 5.1780 ( PROT ILE 115 O ) 5.1780 ( PROT MET 116 N ) 5.1780 ( PROT MET 116 H ) 4.1424 ( PROT MET 116 CA ) 5.1780 ( PROT MET 116 CB ) 4.1424 ( PROT MET 116 CG ) 4.1424 ( PROT MET 116 SD ) 4.1424 ( PROT MET 116 CE ) 4.1424 ( PROT MET 116 C ) 5.1780 ( PROT MET 116 O ) 5.1780 ( PROT PHE 117 N ) 5.1780 ( PROT PHE 117 H ) 4.1424 ( PROT PHE 117 CA ) 5.1780 ( PROT PHE 117 CB ) 4.1424 ( PROT PHE 117 CG ) 4.1424 ( PROT PHE 117 CD1 ) 4.1424 ( PROT PHE 117 CD2 ) 4.1424 ( PROT PHE 117 CE1 ) 4.1424 ( PROT PHE 117 CE2 ) 4.1424 ( PROT PHE 117 CZ ) 4.1424 ( PROT PHE 117 C ) 5.1780 ( PROT PHE 117 O ) 5.1780 ( PROT GLY 118 N ) 5.1780 ( PROT GLY 118 H ) 4.1424 ( PROT GLY 118 CA ) 5.1780 ( PROT GLY 118 C ) 5.1780 ( PROT GLY 118 O ) 5.1780 ( PROT PRO 119 N ) 5.1780 ( PROT PRO 119 CD ) 4.1424 ( PROT PRO 119 CA ) 5.1780 ( PROT PRO 119 CB ) 4.1424 ( PROT PRO 119 CG ) 4.1424 ( PROT PRO 119 C ) 5.1780 ( PROT PRO 119 O ) 5.1780 ( PROT ASP 120 N ) 5.1780 ( PROT ASP 120 H ) 4.1424 ( PROT ASP 120 CA ) 5.1780 ( PROT ASP 120 CB ) 4.1424 ( PROT ASP 120 CG ) 4.1424 ( PROT ASP 120 OD1 ) 4.1424 ( PROT ASP 120 OD2 ) 4.1424 ( PROT ASP 120 C ) 5.1780 ( PROT ASP 120 O ) 5.1780 ( PROT ILE 121 N ) 5.1780 ( PROT ILE 121 H ) 4.1424 ( PROT ILE 121 CA ) 5.1780 ( PROT ILE 121 CB ) 4.1424 ( PROT ILE 121 CG2 ) 4.1424 ( PROT ILE 121 CG1 ) 4.1424 ( PROT ILE 121 CD ) 4.1424 ( PROT ILE 121 C ) 5.1780 ( PROT ILE 121 O ) 5.1780 ( PROT CYS 122 N ) 5.1780 ( PROT CYS 122 H ) 4.1424 ( PROT CYS 122 CA ) 5.1780 ( PROT CYS 122 CB ) 4.1424 ( PROT CYS 122 SG ) 4.1424 ( PROT CYS 122 C ) 5.1780 ( PROT CYS 122 O ) 5.1780 ( PROT GLY 123 N ) 5.1780 ( PROT GLY 123 H ) 4.1424 ( PROT GLY 123 CA ) 5.1780 ( PROT GLY 123 C ) 5.1780 ( PROT GLY 123 O ) 5.1780 ( PROT PRO 124 N ) 5.1780 ( PROT PRO 124 CD ) 4.1424 ( PROT PRO 124 CA ) 5.1780 ( PROT PRO 124 CB ) 4.1424 ( PROT PRO 124 CG ) 4.1424 ( PROT PRO 124 C ) 5.1780 ( PROT PRO 124 O ) 5.1780 ( PROT GLY 125 N ) 5.1780 ( PROT GLY 125 H ) 4.1424 ( PROT GLY 125 CA ) 5.1780 ( PROT GLY 125 C ) 5.1780 ( PROT GLY 125 O ) 5.1780 ( PROT THR 126 N ) 5.1780 ( PROT THR 126 H ) 4.1424 ( PROT THR 126 CA ) 5.1780 ( PROT THR 126 CB ) 4.1424 ( PROT THR 126 OG1 ) 4.1424 ( PROT THR 126 HG1 ) 4.1424 ( PROT THR 126 CG2 ) 4.1424 ( PROT THR 126 C ) 5.1780 ( PROT THR 126 O ) 5.1780 ( PROT LYS 127 N ) 5.1780 ( PROT LYS 127 H ) 4.1424 ( PROT LYS 127 CA ) 5.1780 ( PROT LYS 127 CB ) 4.1424 ( PROT LYS 127 CG ) 4.1424 ( PROT LYS 127 CD ) 4.1424 ( PROT LYS 127 CE ) 4.1424 ( PROT LYS 127 NZ ) 4.1424 ( PROT LYS 127 HZ1 ) 4.1424 ( PROT LYS 127 HZ2 ) 4.1424 ( PROT LYS 127 HZ3 ) 4.1424 ( PROT LYS 127 C ) 5.1780 ( PROT LYS 127 O ) 5.1780 ( PROT LYS 128 N ) 5.1780 ( PROT LYS 128 H ) 4.1424 ( PROT LYS 128 CA ) 5.1780 ( PROT LYS 128 CB ) 4.1424 ( PROT LYS 128 CG ) 4.1424 ( PROT LYS 128 CD ) 4.1424 ( PROT LYS 128 CE ) 4.1424 ( PROT LYS 128 NZ ) 4.1424 ( PROT LYS 128 HZ1 ) 4.1424 ( PROT LYS 128 HZ2 ) 4.1424 ( PROT LYS 128 HZ3 ) 4.1424 ( PROT LYS 128 C ) 5.1780 ( PROT LYS 128 O ) 5.1780 ( PROT VAL 129 N ) 5.1780 ( PROT VAL 129 H ) 4.1424 ( PROT VAL 129 CA ) 5.1780 ( PROT VAL 129 CB ) 4.1424 ( PROT VAL 129 CG1 ) 4.1424 ( PROT VAL 129 CG2 ) 4.1424 ( PROT VAL 129 C ) 5.1780 ( PROT VAL 129 O ) 5.1780 ( PROT HIS 130 N ) 5.1780 ( PROT HIS 130 H ) 4.1424 ( PROT HIS 130 CA ) 5.1780 ( PROT HIS 130 CB ) 4.1424 ( PROT HIS 130 CG ) 4.1424 ( PROT HIS 130 ND1 ) 4.1424 ( PROT HIS 130 HD1 ) 4.1424 ( PROT HIS 130 CD2 ) 4.1424 ( PROT HIS 130 NE2 ) 4.1424 ( PROT HIS 130 CE1 ) 4.1424 ( PROT HIS 130 C ) 5.1780 ( PROT HIS 130 O ) 5.1780 ( PROT VAL 131 N ) 5.1780 ( PROT VAL 131 H ) 4.1424 ( PROT VAL 131 CA ) 5.1780 ( PROT VAL 131 CB ) 4.1424 ( PROT VAL 131 CG1 ) 4.1424 ( PROT VAL 131 CG2 ) 4.1424 ( PROT VAL 131 C ) 5.1780 ( PROT VAL 131 O ) 5.1780 ( PROT ILE 132 N ) 5.1780 ( PROT ILE 132 H ) 4.1424 ( PROT ILE 132 CA ) 5.1780 ( PROT ILE 132 CB ) 4.1424 ( PROT ILE 132 CG2 ) 4.1424 ( PROT ILE 132 CG1 ) 4.1424 ( PROT ILE 132 CD ) 4.1424 ( PROT ILE 132 C ) 5.1780 ( PROT ILE 132 O ) 5.1780 ( PROT PHE 133 N ) 5.1780 ( PROT PHE 133 H ) 4.1424 ( PROT PHE 133 CA ) 5.1780 ( PROT PHE 133 CB ) 4.1424 ( PROT PHE 133 CG ) 4.1424 ( PROT PHE 133 CD1 ) 4.1424 ( PROT PHE 133 CD2 ) 4.1424 ( PROT PHE 133 CE1 ) 4.1424 ( PROT PHE 133 CE2 ) 4.1424 ( PROT PHE 133 CZ ) 4.1424 ( PROT PHE 133 C ) 5.1780 ( PROT PHE 133 O ) 5.1780 ( PROT ASN 134 N ) 5.1780 ( PROT ASN 134 H ) 4.1424 ( PROT ASN 134 CA ) 5.1780 ( PROT ASN 134 CB ) 4.1424 ( PROT ASN 134 CG ) 4.1424 ( PROT ASN 134 OD1 ) 4.1424 ( PROT ASN 134 ND2 ) 4.1424 ( PROT ASN 134 HD21 ) 4.1424 ( PROT ASN 134 HD22 ) 4.1424 ( PROT ASN 134 C ) 5.1780 ( PROT ASN 134 O ) 5.1780 ( PROT TYR 135 N ) 5.1780 ( PROT TYR 135 H ) 4.1424 ( PROT TYR 135 CA ) 5.1780 ( PROT TYR 135 CB ) 4.1424 ( PROT TYR 135 CG ) 4.1424 ( PROT TYR 135 CD1 ) 4.1424 ( PROT TYR 135 CE1 ) 4.1424 ( PROT TYR 135 CD2 ) 4.1424 ( PROT TYR 135 CE2 ) 4.1424 ( PROT TYR 135 CZ ) 4.1424 ( PROT TYR 135 OH ) 4.1424 ( PROT TYR 135 HH ) 4.1424 ( PROT TYR 135 C ) 5.1780 ( PROT TYR 135 O ) 5.1780 ( PROT LYS 136 N ) 5.1780 ( PROT LYS 136 H ) 4.1424 ( PROT LYS 136 CA ) 5.1780 ( PROT LYS 136 CB ) 4.1424 ( PROT LYS 136 CG ) 4.1424 ( PROT LYS 136 CD ) 4.1424 ( PROT LYS 136 CE ) 4.1424 ( PROT LYS 136 NZ ) 4.1424 ( PROT LYS 136 HZ1 ) 4.1424 ( PROT LYS 136 HZ2 ) 4.1424 ( PROT LYS 136 HZ3 ) 4.1424 ( PROT LYS 136 C ) 5.1780 ( PROT LYS 136 O ) 5.1780 ( PROT GLY 137 N ) 5.1780 ( PROT GLY 137 H ) 4.1424 ( PROT GLY 137 CA ) 5.1780 ( PROT GLY 137 C ) 5.1780 ( PROT GLY 137 O ) 5.1780 ( PROT LYS 138 N ) 5.1780 ( PROT LYS 138 H ) 4.1424 ( PROT LYS 138 CA ) 5.1780 ( PROT LYS 138 CB ) 4.1424 ( PROT LYS 138 CG ) 4.1424 ( PROT LYS 138 CD ) 4.1424 ( PROT LYS 138 CE ) 4.1424 ( PROT LYS 138 NZ ) 4.1424 ( PROT LYS 138 HZ1 ) 4.1424 ( PROT LYS 138 HZ2 ) 4.1424 ( PROT LYS 138 HZ3 ) 4.1424 ( PROT LYS 138 C ) 5.1780 ( PROT LYS 138 O ) 5.1780 ( PROT ASN 139 N ) 5.1780 ( PROT ASN 139 H ) 4.1424 ( PROT ASN 139 CA ) 5.1780 ( PROT ASN 139 CB ) 4.1424 ( PROT ASN 139 CG ) 4.1424 ( PROT ASN 139 OD1 ) 4.1424 ( PROT ASN 139 ND2 ) 4.1424 ( PROT ASN 139 HD21 ) 4.1424 ( PROT ASN 139 HD22 ) 4.1424 ( PROT ASN 139 C ) 5.1780 ( PROT ASN 139 O ) 5.1780 ( PROT VAL 140 N ) 5.1780 ( PROT VAL 140 H ) 4.1424 ( PROT VAL 140 CA ) 5.1780 ( PROT VAL 140 CB ) 4.1424 ( PROT VAL 140 CG1 ) 4.1424 ( PROT VAL 140 CG2 ) 4.1424 ( PROT VAL 140 C ) 5.1780 ( PROT VAL 140 O ) 5.1780 ( PROT LEU 141 N ) 5.1780 ( PROT LEU 141 H ) 4.1424 ( PROT LEU 141 CA ) 5.1780 ( PROT LEU 141 CB ) 4.1424 ( PROT LEU 141 CG ) 4.1424 ( PROT LEU 141 CD1 ) 4.1424 ( PROT LEU 141 CD2 ) 4.1424 ( PROT LEU 141 C ) 5.1780 ( PROT LEU 141 O ) 5.1780 ( PROT ILE 142 N ) 5.1780 ( PROT ILE 142 H ) 4.1424 ( PROT ILE 142 CA ) 5.1780 ( PROT ILE 142 CB ) 4.1424 ( PROT ILE 142 CG2 ) 4.1424 ( PROT ILE 142 CG1 ) 4.1424 ( PROT ILE 142 CD ) 4.1424 ( PROT ILE 142 C ) 5.1780 ( PROT ILE 142 O ) 5.1780 ( PROT ASN 143 N ) 5.1780 ( PROT ASN 143 H ) 4.1424 ( PROT ASN 143 CA ) 5.1780 ( PROT ASN 143 CB ) 4.1424 ( PROT ASN 143 CG ) 4.1424 ( PROT ASN 143 OD1 ) 4.1424 ( PROT ASN 143 ND2 ) 4.1424 ( PROT ASN 143 HD21 ) 4.1424 ( PROT ASN 143 HD22 ) 4.1424 ( PROT ASN 143 C ) 5.1780 ( PROT ASN 143 O ) 5.1780 ( PROT LYS 144 N ) 5.1780 ( PROT LYS 144 H ) 4.1424 ( PROT LYS 144 CA ) 5.1780 ( PROT LYS 144 CB ) 4.1424 ( PROT LYS 144 CG ) 4.1424 ( PROT LYS 144 CD ) 4.1424 ( PROT LYS 144 CE ) 4.1424 ( PROT LYS 144 NZ ) 4.1424 ( PROT LYS 144 HZ1 ) 4.1424 ( PROT LYS 144 HZ2 ) 4.1424 ( PROT LYS 144 HZ3 ) 4.1424 ( PROT LYS 144 C ) 5.1780 ( PROT LYS 144 O ) 5.1780 ( PROT ASP 145 N ) 5.1780 ( PROT ASP 145 H ) 4.1424 ( PROT ASP 145 CA ) 5.1780 ( PROT ASP 145 CB ) 4.1424 ( PROT ASP 145 CG ) 4.1424 ( PROT ASP 145 OD1 ) 4.1424 ( PROT ASP 145 OD2 ) 4.1424 ( PROT ASP 145 C ) 5.1780 ( PROT ASP 145 O ) 5.1780 ( PROT ILE 146 N ) 5.1780 ( PROT ILE 146 H ) 4.1424 ( PROT ILE 146 CA ) 5.1780 ( PROT ILE 146 CB ) 4.1424 ( PROT ILE 146 CG2 ) 4.1424 ( PROT ILE 146 CG1 ) 4.1424 ( PROT ILE 146 CD ) 4.1424 ( PROT ILE 146 C ) 5.1780 ( PROT ILE 146 O ) 5.1780 ( PROT ARG 147 N ) 5.1780 ( PROT ARG 147 H ) 4.1424 ( PROT ARG 147 CA ) 5.1780 ( PROT ARG 147 CB ) 4.1424 ( PROT ARG 147 CG ) 4.1424 ( PROT ARG 147 CD ) 4.1424 ( PROT ARG 147 NE ) 4.1424 ( PROT ARG 147 HE ) 4.1424 ( PROT ARG 147 CZ ) 4.1424 ( PROT ARG 147 NH1 ) 4.1424 ( PROT ARG 147 HH11 ) 4.1424 ( PROT ARG 147 HH12 ) 4.1424 ( PROT ARG 147 NH2 ) 4.1424 ( PROT ARG 147 HH21 ) 4.1424 ( PROT ARG 147 HH22 ) 4.1424 ( PROT ARG 147 C ) 5.1780 ( PROT ARG 147 O ) 5.1780 ( PROT CYS 148 N ) 5.1780 ( PROT CYS 148 H ) 4.1424 ( PROT CYS 148 CA ) 5.1780 ( PROT CYS 148 CB ) 4.1424 ( PROT CYS 148 SG ) 4.1424 ( PROT CYS 148 C ) 5.1780 ( PROT CYS 148 O ) 5.1780 ( PROT LYS 149 N ) 5.1780 ( PROT LYS 149 H ) 4.1424 ( PROT LYS 149 CA ) 5.1780 ( PROT LYS 149 CB ) 4.1424 ( PROT LYS 149 CG ) 4.1424 ( PROT LYS 149 CD ) 4.1424 ( PROT LYS 149 CE ) 4.1424 ( PROT LYS 149 NZ ) 4.1424 ( PROT LYS 149 HZ1 ) 4.1424 ( PROT LYS 149 HZ2 ) 4.1424 ( PROT LYS 149 HZ3 ) 4.1424 ( PROT LYS 149 C ) 5.1780 ( PROT LYS 149 O ) 5.1780 ( PROT ASP 150 N ) 5.1780 ( PROT ASP 150 H ) 4.1424 ( PROT ASP 150 CA ) 5.1780 ( PROT ASP 150 CB ) 4.1424 ( PROT ASP 150 CG ) 4.1424 ( PROT ASP 150 OD1 ) 4.1424 ( PROT ASP 150 OD2 ) 4.1424 ( PROT ASP 150 C ) 5.1780 ( PROT ASP 150 O ) 5.1780 ( PROT ASP 151 N ) 5.1780 ( PROT ASP 151 H ) 4.1424 ( PROT ASP 151 CA ) 5.1780 ( PROT ASP 151 CB ) 4.1424 ( PROT ASP 151 CG ) 4.1424 ( PROT ASP 151 OD1 ) 4.1424 ( PROT ASP 151 OD2 ) 4.1424 ( PROT ASP 151 C ) 5.1780 ( PROT ASP 151 O ) 5.1780 ( PROT GLU 152 N ) 5.1780 ( PROT GLU 152 H ) 4.1424 ( PROT GLU 152 CA ) 5.1780 ( PROT GLU 152 CB ) 4.1424 ( PROT GLU 152 CG ) 4.1424 ( PROT GLU 152 CD ) 4.1424 ( PROT GLU 152 OE1 ) 4.1424 ( PROT GLU 152 OE2 ) 4.1424 ( PROT GLU 152 C ) 5.1780 ( PROT GLU 152 O ) 5.1780 ( PROT PHE 153 N ) 5.1780 ( PROT PHE 153 H ) 4.1424 ( PROT PHE 153 CA ) 5.1780 ( PROT PHE 153 CB ) 4.1424 ( PROT PHE 153 CG ) 4.1424 ( PROT PHE 153 CD1 ) 4.1424 ( PROT PHE 153 CD2 ) 4.1424 ( PROT PHE 153 CE1 ) 4.1424 ( PROT PHE 153 CE2 ) 4.1424 ( PROT PHE 153 CZ ) 4.1424 ( PROT PHE 153 C ) 5.1780 ( PROT PHE 153 O ) 5.1780 ( PROT THR 154 N ) 5.1780 ( PROT THR 154 H ) 4.1424 ( PROT THR 154 CA ) 5.1780 ( PROT THR 154 CB ) 4.1424 ( PROT THR 154 OG1 ) 4.1424 ( PROT THR 154 HG1 ) 4.1424 ( PROT THR 154 CG2 ) 4.1424 ( PROT THR 154 C ) 5.1780 ( PROT THR 154 O ) 5.1780 ( PROT HIS 155 N ) 5.1780 ( PROT HIS 155 H ) 4.1424 ( PROT HIS 155 CA ) 5.1780 ( PROT HIS 155 CB ) 4.1424 ( PROT HIS 155 CG ) 4.1424 ( PROT HIS 155 ND1 ) 4.1424 ( PROT HIS 155 HD1 ) 4.1424 ( PROT HIS 155 CD2 ) 4.1424 ( PROT HIS 155 NE2 ) 4.1424 ( PROT HIS 155 CE1 ) 4.1424 ( PROT HIS 155 C ) 5.1780 ( PROT HIS 155 O ) 5.1780 ( PROT LEU 156 N ) 5.1780 ( PROT LEU 156 H ) 4.1424 ( PROT LEU 156 CA ) 5.1780 ( PROT LEU 156 CB ) 4.1424 ( PROT LEU 156 CG ) 4.1424 ( PROT LEU 156 CD1 ) 4.1424 ( PROT LEU 156 CD2 ) 4.1424 ( PROT LEU 156 C ) 5.1780 ( PROT LEU 156 O ) 5.1780 ( PROT TYR 157 N ) 5.1780 ( PROT TYR 157 H ) 4.1424 ( PROT TYR 157 CA ) 5.1780 ( PROT TYR 157 CB ) 4.1424 ( PROT TYR 157 CG ) 4.1424 ( PROT TYR 157 CD1 ) 4.1424 ( PROT TYR 157 CE1 ) 4.1424 ( PROT TYR 157 CD2 ) 4.1424 ( PROT TYR 157 CE2 ) 4.1424 ( PROT TYR 157 CZ ) 4.1424 ( PROT TYR 157 OH ) 4.1424 ( PROT TYR 157 HH ) 4.1424 ( PROT TYR 157 C ) 5.1780 ( PROT TYR 157 O ) 5.1780 ( PROT THR 158 N ) 5.1780 ( PROT THR 158 H ) 4.1424 ( PROT THR 158 CA ) 5.1780 ( PROT THR 158 CB ) 4.1424 ( PROT THR 158 OG1 ) 4.1424 ( PROT THR 158 HG1 ) 4.1424 ( PROT THR 158 CG2 ) 4.1424 ( PROT THR 158 C ) 5.1780 ( PROT THR 158 O ) 5.1780 ( PROT LEU 159 N ) 5.1780 ( PROT LEU 159 H ) 4.1424 ( PROT LEU 159 CA ) 5.1780 ( PROT LEU 159 CB ) 4.1424 ( PROT LEU 159 CG ) 4.1424 ( PROT LEU 159 CD1 ) 4.1424 ( PROT LEU 159 CD2 ) 4.1424 ( PROT LEU 159 C ) 5.1780 ( PROT LEU 159 O ) 5.1780 ( PROT ILE 160 N ) 5.1780 ( PROT ILE 160 H ) 4.1424 ( PROT ILE 160 CA ) 5.1780 ( PROT ILE 160 CB ) 4.1424 ( PROT ILE 160 CG2 ) 4.1424 ( PROT ILE 160 CG1 ) 4.1424 ( PROT ILE 160 CD ) 4.1424 ( PROT ILE 160 C ) 5.1780 ( PROT ILE 160 O ) 5.1780 ( PROT VAL 161 N ) 5.1780 ( PROT VAL 161 H ) 4.1424 ( PROT VAL 161 CA ) 5.1780 ( PROT VAL 161 CB ) 4.1424 ( PROT VAL 161 CG1 ) 4.1424 ( PROT VAL 161 CG2 ) 4.1424 ( PROT VAL 161 C ) 5.1780 ( PROT VAL 161 O ) 5.1780 ( PROT ARG 162 N ) 5.1780 ( PROT ARG 162 H ) 4.1424 ( PROT ARG 162 CA ) 5.1780 ( PROT ARG 162 CB ) 4.1424 ( PROT ARG 162 CG ) 4.1424 ( PROT ARG 162 CD ) 4.1424 ( PROT ARG 162 NE ) 4.1424 ( PROT ARG 162 HE ) 4.1424 ( PROT ARG 162 CZ ) 4.1424 ( PROT ARG 162 NH1 ) 4.1424 ( PROT ARG 162 HH11 ) 4.1424 ( PROT ARG 162 HH12 ) 4.1424 ( PROT ARG 162 NH2 ) 4.1424 ( PROT ARG 162 HH21 ) 4.1424 ( PROT ARG 162 HH22 ) 4.1424 ( PROT ARG 162 C ) 5.1780 ( PROT ARG 162 O ) 5.1780 ( PROT PRO 163 N ) 5.1780 ( PROT PRO 163 CD ) 4.1424 ( PROT PRO 163 CA ) 5.1780 ( PROT PRO 163 CB ) 4.1424 ( PROT PRO 163 CG ) 4.1424 ( PROT PRO 163 C ) 5.1780 ( PROT PRO 163 O ) 5.1780 ( PROT ASP 164 N ) 5.1780 ( PROT ASP 164 H ) 4.1424 ( PROT ASP 164 CA ) 5.1780 ( PROT ASP 164 CB ) 4.1424 ( PROT ASP 164 CG ) 4.1424 ( PROT ASP 164 OD1 ) 4.1424 ( PROT ASP 164 OD2 ) 4.1424 ( PROT ASP 164 C ) 5.1780 ( PROT ASP 164 O ) 5.1780 ( PROT ASN 165 N ) 5.1780 ( PROT ASN 165 H ) 4.1424 ( PROT ASN 165 CA ) 5.1780 ( PROT ASN 165 CB ) 4.1424 ( PROT ASN 165 CG ) 4.1424 ( PROT ASN 165 OD1 ) 4.1424 ( PROT ASN 165 ND2 ) 4.1424 ( PROT ASN 165 HD21 ) 4.1424 ( PROT ASN 165 HD22 ) 4.1424 ( PROT ASN 165 C ) 5.1780 ( PROT ASN 165 O ) 5.1780 ( PROT THR 166 N ) 5.1780 ( PROT THR 166 H ) 4.1424 ( PROT THR 166 CA ) 5.1780 ( PROT THR 166 CB ) 4.1424 ( PROT THR 166 OG1 ) 4.1424 ( PROT THR 166 HG1 ) 4.1424 ( PROT THR 166 CG2 ) 4.1424 ( PROT THR 166 C ) 5.1780 ( PROT THR 166 O ) 5.1780 ( PROT TYR 167 N ) 5.1780 ( PROT TYR 167 H ) 4.1424 ( PROT TYR 167 CA ) 5.1780 ( PROT TYR 167 CB ) 4.1424 ( PROT TYR 167 CG ) 4.1424 ( PROT TYR 167 CD1 ) 4.1424 ( PROT TYR 167 CE1 ) 4.1424 ( PROT TYR 167 CD2 ) 4.1424 ( PROT TYR 167 CE2 ) 4.1424 ( PROT TYR 167 CZ ) 4.1424 ( PROT TYR 167 OH ) 4.1424 ( PROT TYR 167 HH ) 4.1424 ( PROT TYR 167 C ) 5.1780 ( PROT TYR 167 O ) 5.1780 ( PROT GLU 168 N ) 5.1780 ( PROT GLU 168 H ) 4.1424 ( PROT GLU 168 CA ) 5.1780 ( PROT GLU 168 CB ) 4.1424 ( PROT GLU 168 CG ) 4.1424 ( PROT GLU 168 CD ) 4.1424 ( PROT GLU 168 OE1 ) 4.1424 ( PROT GLU 168 OE2 ) 4.1424 ( PROT GLU 168 C ) 5.1780 ( PROT GLU 168 O ) 5.1780 ( PROT VAL 169 N ) 5.1780 ( PROT VAL 169 H ) 4.1424 ( PROT VAL 169 CA ) 5.1780 ( PROT VAL 169 CB ) 4.1424 ( PROT VAL 169 CG1 ) 4.1424 ( PROT VAL 169 CG2 ) 4.1424 ( PROT VAL 169 C ) 5.1780 ( PROT VAL 169 O ) 5.1780 ( PROT LYS 170 N ) 5.1780 ( PROT LYS 170 H ) 4.1424 ( PROT LYS 170 CA ) 5.1780 ( PROT LYS 170 CB ) 4.1424 ( PROT LYS 170 CG ) 4.1424 ( PROT LYS 170 CD ) 4.1424 ( PROT LYS 170 CE ) 4.1424 ( PROT LYS 170 NZ ) 4.1424 ( PROT LYS 170 HZ1 ) 4.1424 ( PROT LYS 170 HZ2 ) 4.1424 ( PROT LYS 170 HZ3 ) 4.1424 ( PROT LYS 170 C ) 5.1780 ( PROT LYS 170 O ) 5.1780 ( PROT ILE 171 N ) 5.1780 ( PROT ILE 171 H ) 4.1424 ( PROT ILE 171 CA ) 5.1780 ( PROT ILE 171 CB ) 4.1424 ( PROT ILE 171 CG2 ) 4.1424 ( PROT ILE 171 CG1 ) 4.1424 ( PROT ILE 171 CD ) 4.1424 ( PROT ILE 171 C ) 5.1780 ( PROT ILE 171 O ) 5.1780 ( PROT ASP 172 N ) 5.1780 ( PROT ASP 172 H ) 4.1424 ( PROT ASP 172 CA ) 5.1780 ( PROT ASP 172 CB ) 4.1424 ( PROT ASP 172 CG ) 4.1424 ( PROT ASP 172 OD1 ) 4.1424 ( PROT ASP 172 OD2 ) 4.1424 ( PROT ASP 172 C ) 5.1780 ( PROT ASP 172 O ) 5.1780 ( PROT ASN 173 N ) 5.1780 ( PROT ASN 173 H ) 4.1424 ( PROT ASN 173 CA ) 5.1780 ( PROT ASN 173 CB ) 4.1424 ( PROT ASN 173 CG ) 4.1424 ( PROT ASN 173 OD1 ) 4.1424 ( PROT ASN 173 ND2 ) 4.1424 ( PROT ASN 173 HD21 ) 4.1424 ( PROT ASN 173 HD22 ) 4.1424 ( PROT ASN 173 C ) 5.1780 ( PROT ASN 173 O ) 5.1780 ( PROT SER 174 N ) 5.1780 ( PROT SER 174 H ) 4.1424 ( PROT SER 174 CA ) 5.1780 ( PROT SER 174 CB ) 4.1424 ( PROT SER 174 OG ) 4.1424 ( PROT SER 174 HG ) 4.1424 ( PROT SER 174 C ) 5.1780 ( PROT SER 174 O ) 5.1780 ( PROT GLN 175 N ) 5.1780 ( PROT GLN 175 H ) 4.1424 ( PROT GLN 175 CA ) 5.1780 ( PROT GLN 175 CB ) 4.1424 ( PROT GLN 175 CG ) 4.1424 ( PROT GLN 175 CD ) 4.1424 ( PROT GLN 175 OE1 ) 4.1424 ( PROT GLN 175 NE2 ) 4.1424 ( PROT GLN 175 HE21 ) 4.1424 ( PROT GLN 175 HE22 ) 4.1424 ( PROT GLN 175 C ) 5.1780 ( PROT GLN 175 O ) 5.1780 ( PROT VAL 176 N ) 5.1780 ( PROT VAL 176 H ) 4.1424 ( PROT VAL 176 CA ) 5.1780 ( PROT VAL 176 CB ) 4.1424 ( PROT VAL 176 CG1 ) 4.1424 ( PROT VAL 176 CG2 ) 4.1424 ( PROT VAL 176 C ) 5.1780 ( PROT VAL 176 O ) 5.1780 ( PROT GLU 177 N ) 5.1780 ( PROT GLU 177 H ) 4.1424 ( PROT GLU 177 CA ) 5.1780 ( PROT GLU 177 CB ) 4.1424 ( PROT GLU 177 CG ) 4.1424 ( PROT GLU 177 CD ) 4.1424 ( PROT GLU 177 OE1 ) 4.1424 ( PROT GLU 177 OE2 ) 4.1424 ( PROT GLU 177 C ) 5.1780 ( PROT GLU 177 O ) 5.1780 ( PROT SER 178 N ) 5.1780 ( PROT SER 178 H ) 4.1424 ( PROT SER 178 CA ) 5.1780 ( PROT SER 178 CB ) 4.1424 ( PROT SER 178 OG ) 4.1424 ( PROT SER 178 HG ) 4.1424 ( PROT SER 178 C ) 5.1780 ( PROT SER 178 O ) 5.1780 ( PROT GLY 179 N ) 5.1780 ( PROT GLY 179 H ) 4.1424 ( PROT GLY 179 CA ) 5.1780 ( PROT GLY 179 C ) 5.1780 ( PROT GLY 179 O ) 5.1780 ( PROT SER 180 N ) 5.1780 ( PROT SER 180 H ) 4.1424 ( PROT SER 180 CA ) 5.1780 ( PROT SER 180 CB ) 4.1424 ( PROT SER 180 OG ) 4.1424 ( PROT SER 180 HG ) 4.1424 ( PROT SER 180 C ) 5.1780 ( PROT SER 180 O ) 5.1780 ( PROT LEU 181 N ) 5.1780 ( PROT LEU 181 H ) 4.1424 ( PROT LEU 181 CA ) 5.1780 ( PROT LEU 181 CB ) 4.1424 ( PROT LEU 181 CG ) 4.1424 ( PROT LEU 181 CD1 ) 4.1424 ( PROT LEU 181 CD2 ) 4.1424 ( PROT LEU 181 C ) 5.1780 ( PROT LEU 181 O ) 5.1780 ( PROT GLU 182 N ) 5.1780 ( PROT GLU 182 H ) 4.1424 ( PROT GLU 182 CA ) 5.1780 ( PROT GLU 182 CB ) 4.1424 ( PROT GLU 182 CG ) 4.1424 ( PROT GLU 182 CD ) 4.1424 ( PROT GLU 182 OE1 ) 4.1424 ( PROT GLU 182 OE2 ) 4.1424 ( PROT GLU 182 C ) 5.1780 ( PROT GLU 182 O ) 5.1780 ( PROT ASP 183 N ) 5.1780 ( PROT ASP 183 H ) 4.1424 ( PROT ASP 183 CA ) 5.1780 ( PROT ASP 183 CB ) 4.1424 ( PROT ASP 183 CG ) 4.1424 ( PROT ASP 183 OD1 ) 4.1424 ( PROT ASP 183 OD2 ) 4.1424 ( PROT ASP 183 C ) 5.1780 ( PROT ASP 183 O ) 5.1780 ( PROT ASP 184 N ) 5.1780 ( PROT ASP 184 H ) 4.1424 ( PROT ASP 184 CA ) 5.1780 ( PROT ASP 184 CB ) 4.1424 ( PROT ASP 184 CG ) 4.1424 ( PROT ASP 184 OD1 ) 4.1424 ( PROT ASP 184 OD2 ) 4.1424 ( PROT ASP 184 C ) 5.1780 ( PROT ASP 184 O ) 5.1780 ( PROT TRP 185 N ) 5.1780 ( PROT TRP 185 H ) 4.1424 ( PROT TRP 185 CA ) 5.1780 ( PROT TRP 185 CB ) 4.1424 ( PROT TRP 185 CG ) 4.1424 ( PROT TRP 185 CD2 ) 4.1424 ( PROT TRP 185 CE2 ) 4.1424 ( PROT TRP 185 CE3 ) 4.1424 ( PROT TRP 185 CD1 ) 4.1424 ( PROT TRP 185 NE1 ) 4.1424 ( PROT TRP 185 HE1 ) 4.1424 ( PROT TRP 185 CZ2 ) 4.1424 ( PROT TRP 185 CZ3 ) 4.1424 ( PROT TRP 185 CH2 ) 4.1424 ( PROT TRP 185 C ) 5.1780 ( PROT TRP 185 O ) 5.1780 ( PROT ASP 186 N ) 5.1780 ( PROT ASP 186 H ) 4.1424 ( PROT ASP 186 CA ) 5.1780 ( PROT ASP 186 CB ) 4.1424 ( PROT ASP 186 CG ) 4.1424 ( PROT ASP 186 OD1 ) 4.1424 ( PROT ASP 186 OD2 ) 4.1424 ( PROT ASP 186 C ) 5.1780 ( PROT ASP 186 O ) 5.1780 ( PROT PHE 187 N ) 5.1780 ( PROT PHE 187 H ) 4.1424 ( PROT PHE 187 CA ) 5.1780 ( PROT PHE 187 CB ) 4.1424 ( PROT PHE 187 CG ) 4.1424 ( PROT PHE 187 CD1 ) 4.1424 ( PROT PHE 187 CD2 ) 4.1424 ( PROT PHE 187 CE1 ) 4.1424 ( PROT PHE 187 CE2 ) 4.1424 ( PROT PHE 187 CZ ) 4.1424 ( PROT PHE 187 C ) 5.1780 ( PROT PHE 187 O ) 5.1780 ( PROT PRO 188 N ) 5.1780 ( PROT PRO 188 CD ) 4.1424 ( PROT PRO 188 CA ) 5.1780 ( PROT PRO 188 CB ) 4.1424 ( PROT PRO 188 CG ) 4.1424 ( PROT PRO 188 C ) 5.1780 ( PROT PRO 188 O ) 5.1780 ( PROT SER 189 N ) 5.1780 ( PROT SER 189 H ) 4.1424 ( PROT SER 189 CA ) 5.1780 ( PROT SER 189 CB ) 4.1424 ( PROT SER 189 OG ) 4.1424 ( PROT SER 189 HG ) 4.1424 ( PROT SER 189 C ) 5.1780 ( PROT SER 189 O ) 5.1780 ( PROT ILE 190 N ) 5.1780 ( PROT ILE 190 H ) 4.1424 ( PROT ILE 190 CA ) 5.1780 ( PROT ILE 190 CB ) 4.1424 ( PROT ILE 190 CG2 ) 4.1424 ( PROT ILE 190 CG1 ) 4.1424 ( PROT ILE 190 CD ) 4.1424 ( PROT ILE 190 C ) 5.1780 ( PROT ILE 190 O ) 5.1780 ( PROT TYR 191 N ) 5.1780 ( PROT TYR 191 H ) 4.1424 ( PROT TYR 191 CA ) 5.1780 ( PROT TYR 191 CB ) 4.1424 ( PROT TYR 191 CG ) 4.1424 ( PROT TYR 191 CD1 ) 4.1424 ( PROT TYR 191 CE1 ) 4.1424 ( PROT TYR 191 CD2 ) 4.1424 ( PROT TYR 191 CE2 ) 4.1424 ( PROT TYR 191 CZ ) 4.1424 ( PROT TYR 191 OH ) 4.1424 ( PROT TYR 191 HH ) 4.1424 ( PROT TYR 191 C ) 5.1780 ( PROT TYR 191 O ) 5.1780 ( PROT ALA 192 N ) 5.1780 ( PROT ALA 192 H ) 4.1424 ( PROT ALA 192 CA ) 5.1780 ( PROT ALA 192 CB ) 4.1424 ( PROT ALA 192 C ) 5.1780 ( PROT ALA 192 O ) 5.1780 ( PROT TYR 193 N ) 5.1780 ( PROT TYR 193 H ) 4.1424 ( PROT TYR 193 CA ) 5.1780 ( PROT TYR 193 CB ) 4.1424 ( PROT TYR 193 CG ) 4.1424 ( PROT TYR 193 CD1 ) 4.1424 ( PROT TYR 193 CE1 ) 4.1424 ( PROT TYR 193 CD2 ) 4.1424 ( PROT TYR 193 CE2 ) 4.1424 ( PROT TYR 193 CZ ) 4.1424 ( PROT TYR 193 OH ) 4.1424 ( PROT TYR 193 HH ) 4.1424 ( PROT TYR 193 C ) 5.1780 ( PROT TYR 193 O ) 5.1780 ( PROT ASP 194 N ) 5.1780 ( PROT ASP 194 H ) 4.1424 ( PROT ASP 194 CA ) 5.1780 ( PROT ASP 194 CB ) 4.1424 ( PROT ASP 194 CG ) 4.1424 ( PROT ASP 194 OD1 ) 4.1424 ( PROT ASP 194 OD2 ) 4.1424 ( PROT ASP 194 C ) 5.1780 ( PROT ASP 194 O ) 5.1780 ( PROT ASN 195 N ) 5.1780 ( PROT ASN 195 H ) 4.1424 ( PROT ASN 195 CA ) 5.1780 ( PROT ASN 195 CB ) 4.1424 ( PROT ASN 195 CG ) 4.1424 ( PROT ASN 195 OD1 ) 4.1424 ( PROT ASN 195 ND2 ) 4.1424 ( PROT ASN 195 HD21 ) 4.1424 ( PROT ASN 195 HD22 ) 4.1424 ( PROT ASN 195 C ) 5.1780 ( PROT ASN 195 O ) 5.1780 ( PROT PHE 196 N ) 5.1780 ( PROT PHE 196 H ) 4.1424 ( PROT PHE 196 CA ) 5.1780 ( PROT PHE 196 CB ) 4.1424 ( PROT PHE 196 CG ) 4.1424 ( PROT PHE 196 CD1 ) 4.1424 ( PROT PHE 196 CD2 ) 4.1424 ( PROT PHE 196 CE1 ) 4.1424 ( PROT PHE 196 CE2 ) 4.1424 ( PROT PHE 196 CZ ) 4.1424 ( PROT PHE 196 C ) 5.1780 ( PROT PHE 196 O ) 5.1780 ( PROT GLY 197 N ) 5.1780 ( PROT GLY 197 H ) 4.1424 ( PROT GLY 197 CA ) 5.1780 ( PROT GLY 197 C ) 5.1780 ( PROT GLY 197 O ) 5.1780 ( PROT VAL 198 N ) 5.1780 ( PROT VAL 198 H ) 4.1424 ( PROT VAL 198 CA ) 5.1780 ( PROT VAL 198 CB ) 4.1424 ( PROT VAL 198 CG1 ) 4.1424 ( PROT VAL 198 CG2 ) 4.1424 ( PROT VAL 198 C ) 5.1780 ( PROT VAL 198 O ) 5.1780 ( PROT LEU 199 N ) 5.1780 ( PROT LEU 199 H ) 4.1424 ( PROT LEU 199 CA ) 5.1780 ( PROT LEU 199 CB ) 4.1424 ( PROT LEU 199 CG ) 4.1424 ( PROT LEU 199 CD1 ) 4.1424 ( PROT LEU 199 CD2 ) 4.1424 ( PROT LEU 199 C ) 5.1780 ( PROT LEU 199 O ) 5.1780 ( PROT GLY 200 N ) 5.1780 ( PROT GLY 200 H ) 4.1424 ( PROT GLY 200 CA ) 5.1780 ( PROT GLY 200 C ) 5.1780 ( PROT GLY 200 O ) 5.1780 ( PROT LEU 201 N ) 5.1780 ( PROT LEU 201 H ) 4.1424 ( PROT LEU 201 CA ) 5.1780 ( PROT LEU 201 CB ) 4.1424 ( PROT LEU 201 CG ) 4.1424 ( PROT LEU 201 CD1 ) 4.1424 ( PROT LEU 201 CD2 ) 4.1424 ( PROT LEU 201 C ) 5.1780 ( PROT LEU 201 O ) 5.1780 ( PROT ASP 202 N ) 5.1780 ( PROT ASP 202 H ) 4.1424 ( PROT ASP 202 CA ) 5.1780 ( PROT ASP 202 CB ) 4.1424 ( PROT ASP 202 CG ) 4.1424 ( PROT ASP 202 OD1 ) 4.1424 ( PROT ASP 202 OD2 ) 4.1424 ( PROT ASP 202 C ) 5.1780 ( PROT ASP 202 O ) 5.1780 ( PROT LEU 203 N ) 5.1780 ( PROT LEU 203 H ) 4.1424 ( PROT LEU 203 CA ) 5.1780 ( PROT LEU 203 CB ) 4.1424 ( PROT LEU 203 CG ) 4.1424 ( PROT LEU 203 CD1 ) 4.1424 ( PROT LEU 203 CD2 ) 4.1424 ( PROT LEU 203 C ) 5.1780 ( PROT LEU 203 O ) 5.1780 ( PROT TRP 204 N ) 5.1780 ( PROT TRP 204 H ) 4.1424 ( PROT TRP 204 CA ) 5.1780 ( PROT TRP 204 CB ) 4.1424 ( PROT TRP 204 CG ) 4.1424 ( PROT TRP 204 CD2 ) 4.1424 ( PROT TRP 204 CE2 ) 4.1424 ( PROT TRP 204 CE3 ) 4.1424 ( PROT TRP 204 CD1 ) 4.1424 ( PROT TRP 204 NE1 ) 4.1424 ( PROT TRP 204 HE1 ) 4.1424 ( PROT TRP 204 CZ2 ) 4.1424 ( PROT TRP 204 CZ3 ) 4.1424 ( PROT TRP 204 CH2 ) 4.1424 ( PROT TRP 204 C ) 5.1780 ( PROT TRP 204 O ) 5.1780 ( PROT GLN 205 N ) 5.1780 ( PROT GLN 205 H ) 4.1424 ( PROT GLN 205 CA ) 5.1780 ( PROT GLN 205 CB ) 4.1424 ( PROT GLN 205 CG ) 4.1424 ( PROT GLN 205 CD ) 4.1424 ( PROT GLN 205 OE1 ) 4.1424 ( PROT GLN 205 NE2 ) 4.1424 ( PROT GLN 205 HE21 ) 4.1424 ( PROT GLN 205 HE22 ) 4.1424 ( PROT GLN 205 C ) 5.1780 ( PROT GLN 205 O ) 5.1780 ( PROT VAL 206 N ) 5.1780 ( PROT VAL 206 H ) 4.1424 ( PROT VAL 206 CA ) 5.1780 ( PROT VAL 206 CB ) 4.1424 ( PROT VAL 206 CG1 ) 4.1424 ( PROT VAL 206 CG2 ) 4.1424 ( PROT VAL 206 C ) 5.1780 ( PROT VAL 206 O ) 5.1780 ( PROT LYS 207 N ) 5.1780 ( PROT LYS 207 H ) 4.1424 ( PROT LYS 207 CA ) 5.1780 ( PROT LYS 207 CB ) 4.1424 ( PROT LYS 207 CG ) 4.1424 ( PROT LYS 207 CD ) 4.1424 ( PROT LYS 207 CE ) 4.1424 ( PROT LYS 207 NZ ) 4.1424 ( PROT LYS 207 HZ1 ) 4.1424 ( PROT LYS 207 HZ2 ) 4.1424 ( PROT LYS 207 HZ3 ) 4.1424 ( PROT LYS 207 C ) 5.1780 ( PROT LYS 207 O ) 5.1780 ( PROT SER 208 N ) 5.1780 ( PROT SER 208 H ) 4.1424 ( PROT SER 208 CA ) 5.1780 ( PROT SER 208 CB ) 4.1424 ( PROT SER 208 OG ) 4.1424 ( PROT SER 208 HG ) 4.1424 ( PROT SER 208 C ) 5.1780 ( PROT SER 208 O ) 5.1780 ( PROT GLY 209 N ) 5.1780 ( PROT GLY 209 H ) 4.1424 ( PROT GLY 209 CA ) 5.1780 ( PROT GLY 209 C ) 5.1780 ( PROT GLY 209 O ) 5.1780 ( PROT THR 210 N ) 5.1780 ( PROT THR 210 H ) 4.1424 ( PROT THR 210 CA ) 5.1780 ( PROT THR 210 CB ) 4.1424 ( PROT THR 210 OG1 ) 4.1424 ( PROT THR 210 HG1 ) 4.1424 ( PROT THR 210 CG2 ) 4.1424 ( PROT THR 210 C ) 5.1780 ( PROT THR 210 O ) 5.1780 ( PROT ILE 211 N ) 5.1780 ( PROT ILE 211 H ) 4.1424 ( PROT ILE 211 CA ) 5.1780 ( PROT ILE 211 CB ) 4.1424 ( PROT ILE 211 CG2 ) 4.1424 ( PROT ILE 211 CG1 ) 4.1424 ( PROT ILE 211 CD ) 4.1424 ( PROT ILE 211 C ) 5.1780 ( PROT ILE 211 O ) 5.1780 ( PROT PHE 212 N ) 5.1780 ( PROT PHE 212 H ) 4.1424 ( PROT PHE 212 CA ) 5.1780 ( PROT PHE 212 CB ) 4.1424 ( PROT PHE 212 CG ) 4.1424 ( PROT PHE 212 CD1 ) 4.1424 ( PROT PHE 212 CD2 ) 4.1424 ( PROT PHE 212 CE1 ) 4.1424 ( PROT PHE 212 CE2 ) 4.1424 ( PROT PHE 212 CZ ) 4.1424 ( PROT PHE 212 C ) 5.1780 ( PROT PHE 212 O ) 5.1780 ( PROT ASP 213 N ) 5.1780 ( PROT ASP 213 H ) 4.1424 ( PROT ASP 213 CA ) 5.1780 ( PROT ASP 213 CB ) 4.1424 ( PROT ASP 213 CG ) 4.1424 ( PROT ASP 213 OD1 ) 4.1424 ( PROT ASP 213 OD2 ) 4.1424 ( PROT ASP 213 C ) 5.1780 ( PROT ASP 213 O ) 5.1780 ( PROT ASN 214 N ) 5.1780 ( PROT ASN 214 H ) 4.1424 ( PROT ASN 214 CA ) 5.1780 ( PROT ASN 214 CB ) 4.1424 ( PROT ASN 214 CG ) 4.1424 ( PROT ASN 214 OD1 ) 4.1424 ( PROT ASN 214 ND2 ) 4.1424 ( PROT ASN 214 HD21 ) 4.1424 ( PROT ASN 214 HD22 ) 4.1424 ( PROT ASN 214 C ) 5.1780 ( PROT ASN 214 O ) 5.1780 ( PROT PHE 215 N ) 5.1780 ( PROT PHE 215 H ) 4.1424 ( PROT PHE 215 CA ) 5.1780 ( PROT PHE 215 CB ) 4.1424 ( PROT PHE 215 CG ) 4.1424 ( PROT PHE 215 CD1 ) 4.1424 ( PROT PHE 215 CD2 ) 4.1424 ( PROT PHE 215 CE1 ) 4.1424 ( PROT PHE 215 CE2 ) 4.1424 ( PROT PHE 215 CZ ) 4.1424 ( PROT PHE 215 C ) 5.1780 ( PROT PHE 215 O ) 5.1780 ( PROT LEU 216 N ) 5.1780 ( PROT LEU 216 H ) 4.1424 ( PROT LEU 216 CA ) 5.1780 ( PROT LEU 216 CB ) 4.1424 ( PROT LEU 216 CG ) 4.1424 ( PROT LEU 216 CD1 ) 4.1424 ( PROT LEU 216 CD2 ) 4.1424 ( PROT LEU 216 C ) 5.1780 ( PROT LEU 216 O ) 5.1780 ( PROT ILE 217 N ) 5.1780 ( PROT ILE 217 H ) 4.1424 ( PROT ILE 217 CA ) 5.1780 ( PROT ILE 217 CB ) 4.1424 ( PROT ILE 217 CG2 ) 4.1424 ( PROT ILE 217 CG1 ) 4.1424 ( PROT ILE 217 CD ) 4.1424 ( PROT ILE 217 C ) 5.1780 ( PROT ILE 217 O ) 5.1780 ( PROT THR 218 N ) 5.1780 ( PROT THR 218 H ) 4.1424 ( PROT THR 218 CA ) 5.1780 ( PROT THR 218 CB ) 4.1424 ( PROT THR 218 OG1 ) 4.1424 ( PROT THR 218 HG1 ) 4.1424 ( PROT THR 218 CG2 ) 4.1424 ( PROT THR 218 C ) 5.1780 ( PROT THR 218 O ) 5.1780 ( PROT ASN 219 N ) 5.1780 ( PROT ASN 219 H ) 4.1424 ( PROT ASN 219 CA ) 5.1780 ( PROT ASN 219 CB ) 4.1424 ( PROT ASN 219 CG ) 4.1424 ( PROT ASN 219 OD1 ) 4.1424 ( PROT ASN 219 ND2 ) 4.1424 ( PROT ASN 219 HD21 ) 4.1424 ( PROT ASN 219 HD22 ) 4.1424 ( PROT ASN 219 C ) 5.1780 ( PROT ASN 219 O ) 5.1780 ( PROT ASP 220 N ) 5.1780 ( PROT ASP 220 H ) 4.1424 ( PROT ASP 220 CA ) 5.1780 ( PROT ASP 220 CB ) 4.1424 ( PROT ASP 220 CG ) 4.1424 ( PROT ASP 220 OD1 ) 4.1424 ( PROT ASP 220 OD2 ) 4.1424 ( PROT ASP 220 C ) 5.1780 ( PROT ASP 220 O ) 5.1780 ( PROT GLU 221 N ) 5.1780 ( PROT GLU 221 H ) 4.1424 ( PROT GLU 221 CA ) 5.1780 ( PROT GLU 221 CB ) 4.1424 ( PROT GLU 221 CG ) 4.1424 ( PROT GLU 221 CD ) 4.1424 ( PROT GLU 221 OE1 ) 4.1424 ( PROT GLU 221 OE2 ) 4.1424 ( PROT GLU 221 C ) 5.1780 ( PROT GLU 221 O ) 5.1780 ( PROT ALA 222 N ) 5.1780 ( PROT ALA 222 H ) 4.1424 ( PROT ALA 222 CA ) 5.1780 ( PROT ALA 222 CB ) 4.1424 ( PROT ALA 222 C ) 5.1780 ( PROT ALA 222 O ) 5.1780 ( PROT TYR 223 N ) 5.1780 ( PROT TYR 223 H ) 4.1424 ( PROT TYR 223 CA ) 5.1780 ( PROT TYR 223 CB ) 4.1424 ( PROT TYR 223 CG ) 4.1424 ( PROT TYR 223 CD1 ) 4.1424 ( PROT TYR 223 CE1 ) 4.1424 ( PROT TYR 223 CD2 ) 4.1424 ( PROT TYR 223 CE2 ) 4.1424 ( PROT TYR 223 CZ ) 4.1424 ( PROT TYR 223 OH ) 4.1424 ( PROT TYR 223 HH ) 4.1424 ( PROT TYR 223 C ) 5.1780 ( PROT TYR 223 O ) 5.1780 ( PROT ALA 224 N ) 5.1780 ( PROT ALA 224 H ) 4.1424 ( PROT ALA 224 CA ) 5.1780 ( PROT ALA 224 CB ) 4.1424 ( PROT ALA 224 C ) 5.1780 ( PROT ALA 224 O ) 5.1780 ( PROT GLU 225 N ) 5.1780 ( PROT GLU 225 H ) 4.1424 ( PROT GLU 225 CA ) 5.1780 ( PROT GLU 225 CB ) 4.1424 ( PROT GLU 225 CG ) 4.1424 ( PROT GLU 225 CD ) 4.1424 ( PROT GLU 225 OE1 ) 4.1424 ( PROT GLU 225 OE2 ) 4.1424 ( PROT GLU 225 C ) 5.1780 ( PROT GLU 225 O ) 5.1780 ( PROT GLU 226 N ) 5.1780 ( PROT GLU 226 H ) 4.1424 ( PROT GLU 226 CA ) 5.1780 ( PROT GLU 226 CB ) 4.1424 ( PROT GLU 226 CG ) 4.1424 ( PROT GLU 226 CD ) 4.1424 ( PROT GLU 226 OE1 ) 4.1424 ( PROT GLU 226 OE2 ) 4.1424 ( PROT GLU 226 C ) 5.1780 ( PROT GLU 226 O ) 5.1780 ( PROT PHE 227 N ) 5.1780 ( PROT PHE 227 H ) 4.1424 ( PROT PHE 227 CA ) 5.1780 ( PROT PHE 227 CB ) 4.1424 ( PROT PHE 227 CG ) 4.1424 ( PROT PHE 227 CD1 ) 4.1424 ( PROT PHE 227 CD2 ) 4.1424 ( PROT PHE 227 CE1 ) 4.1424 ( PROT PHE 227 CE2 ) 4.1424 ( PROT PHE 227 CZ ) 4.1424 ( PROT PHE 227 C ) 5.1780 ( PROT PHE 227 O ) 5.1780 ( PROT GLY 228 N ) 5.1780 ( PROT GLY 228 H ) 4.1424 ( PROT GLY 228 CA ) 5.1780 ( PROT GLY 228 C ) 5.1780 ( PROT GLY 228 O ) 5.1780 ( PROT ASN 229 N ) 5.1780 ( PROT ASN 229 H ) 4.1424 ( PROT ASN 229 CA ) 5.1780 ( PROT ASN 229 CB ) 4.1424 ( PROT ASN 229 CG ) 4.1424 ( PROT ASN 229 OD1 ) 4.1424 ( PROT ASN 229 ND2 ) 4.1424 ( PROT ASN 229 HD21 ) 4.1424 ( PROT ASN 229 HD22 ) 4.1424 ( PROT ASN 229 C ) 5.1780 ( PROT ASN 229 O ) 5.1780 ( PROT GLU 230 N ) 5.1780 ( PROT GLU 230 H ) 4.1424 ( PROT GLU 230 CA ) 5.1780 ( PROT GLU 230 CB ) 4.1424 ( PROT GLU 230 CG ) 4.1424 ( PROT GLU 230 CD ) 4.1424 ( PROT GLU 230 OE1 ) 4.1424 ( PROT GLU 230 OE2 ) 4.1424 ( PROT GLU 230 C ) 5.1780 ( PROT GLU 230 O ) 5.1780 ( PROT THR 231 N ) 5.1780 ( PROT THR 231 H ) 4.1424 ( PROT THR 231 CA ) 5.1780 ( PROT THR 231 CB ) 4.1424 ( PROT THR 231 OG1 ) 4.1424 ( PROT THR 231 HG1 ) 4.1424 ( PROT THR 231 CG2 ) 4.1424 ( PROT THR 231 C ) 5.1780 ( PROT THR 231 O ) 5.1780 ( PROT TRP 232 N ) 5.1780 ( PROT TRP 232 H ) 4.1424 ( PROT TRP 232 CA ) 5.1780 ( PROT TRP 232 CB ) 4.1424 ( PROT TRP 232 CG ) 4.1424 ( PROT TRP 232 CD2 ) 4.1424 ( PROT TRP 232 CE2 ) 4.1424 ( PROT TRP 232 CE3 ) 4.1424 ( PROT TRP 232 CD1 ) 4.1424 ( PROT TRP 232 NE1 ) 4.1424 ( PROT TRP 232 HE1 ) 4.1424 ( PROT TRP 232 CZ2 ) 4.1424 ( PROT TRP 232 CZ3 ) 4.1424 ( PROT TRP 232 CH2 ) 4.1424 ( PROT TRP 232 C ) 5.1780 ( PROT TRP 232 O ) 5.1780 ( PROT GLY 233 N ) 5.1780 ( PROT GLY 233 H ) 4.1424 ( PROT GLY 233 CA ) 5.1780 ( PROT GLY 233 C ) 5.1780 ( PROT GLY 233 O ) 5.1780 ( PROT VAL 234 N ) 5.1780 ( PROT VAL 234 H ) 4.1424 ( PROT VAL 234 CA ) 5.1780 ( PROT VAL 234 CB ) 4.1424 ( PROT VAL 234 CG1 ) 4.1424 ( PROT VAL 234 CG2 ) 4.1424 ( PROT VAL 234 C ) 5.1780 ( PROT VAL 234 O ) 5.1780 ( PROT THR 235 N ) 5.1780 ( PROT THR 235 H ) 4.1424 ( PROT THR 235 CA ) 5.1780 ( PROT THR 235 CB ) 4.1424 ( PROT THR 235 OG1 ) 4.1424 ( PROT THR 235 HG1 ) 4.1424 ( PROT THR 235 CG2 ) 4.1424 ( PROT THR 235 C ) 5.1780 ( PROT THR 235 O ) 5.1780 ( PROT LYS 236 N ) 5.1780 ( PROT LYS 236 H ) 4.1424 ( PROT LYS 236 CA ) 5.1780 ( PROT LYS 236 CB ) 4.1424 ( PROT LYS 236 CG ) 4.1424 ( PROT LYS 236 CD ) 4.1424 ( PROT LYS 236 CE ) 4.1424 ( PROT LYS 236 NZ ) 4.1424 ( PROT LYS 236 HZ1 ) 4.1424 ( PROT LYS 236 HZ2 ) 4.1424 ( PROT LYS 236 HZ3 ) 4.1424 ( PROT LYS 236 C ) 5.1780 ( PROT LYS 236 O ) 5.1780 ( PROT ALA 237 N ) 5.1780 ( PROT ALA 237 H ) 4.1424 ( PROT ALA 237 CA ) 5.1780 ( PROT ALA 237 CB ) 4.1424 ( PROT ALA 237 C ) 5.1780 ( PROT ALA 237 O ) 5.1780 ( PROT ALA 238 N ) 5.1780 ( PROT ALA 238 H ) 4.1424 ( PROT ALA 238 CA ) 5.1780 ( PROT ALA 238 CB ) 4.1424 ( PROT ALA 238 C ) 5.1780 ( PROT ALA 238 O ) 5.1780 ( PROT GLU 239 N ) 5.1780 ( PROT GLU 239 H ) 4.1424 ( PROT GLU 239 CA ) 5.1780 ( PROT GLU 239 CB ) 4.1424 ( PROT GLU 239 CG ) 4.1424 ( PROT GLU 239 CD ) 4.1424 ( PROT GLU 239 OE1 ) 4.1424 ( PROT GLU 239 OE2 ) 4.1424 ( PROT GLU 239 C ) 5.1780 ( PROT GLU 239 O ) 5.1780 ( PROT LYS 240 N ) 5.1780 ( PROT LYS 240 H ) 4.1424 ( PROT LYS 240 CA ) 5.1780 ( PROT LYS 240 CB ) 4.1424 ( PROT LYS 240 CG ) 4.1424 ( PROT LYS 240 CD ) 4.1424 ( PROT LYS 240 CE ) 4.1424 ( PROT LYS 240 NZ ) 4.1424 ( PROT LYS 240 HZ1 ) 4.1424 ( PROT LYS 240 HZ2 ) 4.1424 ( PROT LYS 240 HZ3 ) 4.1424 ( PROT LYS 240 C ) 5.1780 ( PROT LYS 240 O ) 5.1780 ( PROT GLN 241 N ) 5.1780 ( PROT GLN 241 H ) 4.1424 ( PROT GLN 241 CA ) 5.1780 ( PROT GLN 241 CB ) 4.1424 ( PROT GLN 241 CG ) 4.1424 ( PROT GLN 241 CD ) 4.1424 ( PROT GLN 241 OE1 ) 4.1424 ( PROT GLN 241 NE2 ) 4.1424 ( PROT GLN 241 HE21 ) 4.1424 ( PROT GLN 241 HE22 ) 4.1424 ( PROT GLN 241 C ) 5.1780 ( PROT GLN 241 O ) 5.1780 ( PROT MET 242 N ) 5.1780 ( PROT MET 242 H ) 4.1424 ( PROT MET 242 CA ) 5.1780 ( PROT MET 242 CB ) 4.1424 ( PROT MET 242 CG ) 4.1424 ( PROT MET 242 SD ) 4.1424 ( PROT MET 242 CE ) 4.1424 ( PROT MET 242 C ) 5.1780 ( PROT MET 242 O ) 5.1780 ( PROT LYS 243 N ) 5.1780 ( PROT LYS 243 H ) 4.1424 ( PROT LYS 243 CA ) 5.1780 ( PROT LYS 243 CB ) 4.1424 ( PROT LYS 243 CG ) 4.1424 ( PROT LYS 243 CD ) 4.1424 ( PROT LYS 243 CE ) 4.1424 ( PROT LYS 243 NZ ) 4.1424 ( PROT LYS 243 HZ1 ) 4.1424 ( PROT LYS 243 HZ2 ) 4.1424 ( PROT LYS 243 HZ3 ) 4.1424 ( PROT LYS 243 C ) 5.1780 ( PROT LYS 243 O ) 5.1780 ( PROT ASP 244 N ) 5.1780 ( PROT ASP 244 H ) 4.1424 ( PROT ASP 244 CA ) 5.1780 ( PROT ASP 244 CB ) 4.1424 ( PROT ASP 244 CG ) 4.1424 ( PROT ASP 244 OD1 ) 4.1424 ( PROT ASP 244 OD2 ) 4.1424 ( PROT ASP 244 C ) 5.1780 ( PROT ASP 244 O ) 5.1780 ( PROT LYS 245 N ) 5.1780 ( PROT LYS 245 H ) 4.1424 ( PROT LYS 245 CA ) 5.1780 ( PROT LYS 245 CB ) 4.1424 ( PROT LYS 245 CG ) 4.1424 ( PROT LYS 245 CD ) 4.1424 ( PROT LYS 245 CE ) 4.1424 ( PROT LYS 245 NZ ) 4.1424 ( PROT LYS 245 HZ1 ) 4.1424 ( PROT LYS 245 HZ2 ) 4.1424 ( PROT LYS 245 HZ3 ) 4.1424 ( PROT LYS 245 C ) 5.1780 ( PROT LYS 245 O ) 5.1780 ( PROT GLN 246 N ) 5.1780 ( PROT GLN 246 H ) 4.1424 ( PROT GLN 246 CA ) 5.1780 ( PROT GLN 246 CB ) 4.1424 ( PROT GLN 246 CG ) 4.1424 ( PROT GLN 246 CD ) 4.1424 ( PROT GLN 246 OE1 ) 4.1424 ( PROT GLN 246 NE2 ) 4.1424 ( PROT GLN 246 HE21 ) 4.1424 ( PROT GLN 246 HE22 ) 4.1424 ( PROT GLN 246 C ) 5.1780 ( PROT GLN 246 O ) 5.1780 ( PROT ASP 247 N ) 5.1780 ( PROT ASP 247 H ) 4.1424 ( PROT ASP 247 CA ) 5.1780 ( PROT ASP 247 CB ) 4.1424 ( PROT ASP 247 CG ) 4.1424 ( PROT ASP 247 OD1 ) 4.1424 ( PROT ASP 247 OD2 ) 4.1424 ( PROT ASP 247 C ) 5.1780 ( PROT ASP 247 O ) 5.1780 ( PROT GLU 248 N ) 5.1780 ( PROT GLU 248 H ) 4.1424 ( PROT GLU 248 CA ) 5.1780 ( PROT GLU 248 CB ) 4.1424 ( PROT GLU 248 CG ) 4.1424 ( PROT GLU 248 CD ) 4.1424 ( PROT GLU 248 OE1 ) 4.1424 ( PROT GLU 248 OE2 ) 4.1424 ( PROT GLU 248 C ) 5.1780 ( PROT GLU 248 O ) 5.1780 ( PROT GLU 249 N ) 5.1780 ( PROT GLU 249 H ) 4.1424 ( PROT GLU 249 CA ) 5.1780 ( PROT GLU 249 CB ) 4.1424 ( PROT GLU 249 CG ) 4.1424 ( PROT GLU 249 CD ) 4.1424 ( PROT GLU 249 OE1 ) 4.1424 ( PROT GLU 249 OE2 ) 4.1424 ( PROT GLU 249 C ) 5.1780 ( PROT GLU 249 OT1 ) 4.1424 ( PROT GLU 249 OT2 ) 4.1424 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36021 35.19874 108.53890 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00023 0.00028 0.00035 ROTATION MATRIX 1.000000 -0.000062 0.000011 0.000062 1.000000 -0.000023 -0.000011 0.000023 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 276.5310 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.337063 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.3371" Parameter: A <- "0.3371" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41824 35.27276 108.71578 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00281 0.00189 -0.00183 ROTATION MATRIX 1.000000 -0.000099 -0.000272 0.000099 1.000000 -0.000142 0.000272 0.000142 1.000000 AXIS OF ROTATION IS -0.439200 0.844006 -0.307827 ANGLE IS 0.02 TOTAL SQUARE DIFF IS 36.5165 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.382953 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.3371" RDCMND substituted energy or value "?RMS" to " 0.3830" Parameter: A <- "0.3371 0.3830" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *5400 0.3371 0.3830 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 2028.92" Parameter: H <- "2028.92" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2030.65646 2028.91527 2.87113 ENER INTERN> 440.07015 553.54063 0.00000 269.04385 54.29735 ENER EXTERN> -2178.96466 -1168.64378 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2030.66" Parameter: B <- "-2030.66" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1168.64" Parameter: C <- "-1168.64" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2178.96" Parameter: C <- "-3347.60" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3347.60" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 440.07" Parameter: D <- "440.07" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 553.54" Parameter: D <- " 993.61" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 269.04" Parameter: D <- " 1262.65" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 54.30" Parameter: D <- " 1316.95" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 1316.95" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 5400 ENER= -2030.66 GRMS= 2.87 ELEC= -1168.64 VDW= -2178.96 RDTITL> *EXTERNAL= -3347.60 INTERNAL= 1316.95 USER= 0.00 HARM= 2028.92 RDTITL> *BOND= 440.07 ANGL= 553.54 DIHE= 269.04 IMPR= 54.30 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505606 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505618 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -711.42078 -1319.23568 1.00509 0.02000 MINI INTERN> 440.07015 553.54063 0.00000 269.04385 54.29735 MINI EXTERN> -2178.96466 -1168.64378 0.00000 0.00000 0.00000 MINI CONSTR> 1319.23568 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -660.49779 -50.92299 14.27886 0.00360 MINI INTERN> 353.09765 544.12495 0.00000 276.85985 97.34621 MINI EXTERN> -2179.48516 -1186.20710 0.00000 0.00000 0.00000 MINI CONSTR> 1433.76580 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505572 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -750.49344 89.99565 0.92414 0.00065 MINI INTERN> 334.18840 522.75920 0.00000 269.48823 56.56633 MINI EXTERN> -2183.25966 -1186.43472 0.00000 0.00000 0.00000 MINI CONSTR> 1436.19878 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -753.62972 3.13627 0.53844 0.00028 MINI INTERN> 331.23883 519.89326 0.00000 269.17022 56.59822 MINI EXTERN> -2184.64480 -1187.23241 0.00000 0.00000 0.00000 MINI CONSTR> 1441.34695 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505581 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -754.83524 1.20552 1.18592 0.00029 MINI INTERN> 326.92000 519.30985 0.00000 268.90461 56.83671 MINI EXTERN> -2185.45025 -1188.04976 0.00000 0.00000 0.00000 MINI CONSTR> 1446.69361 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -756.06570 1.23045 1.13952 0.00030 MINI INTERN> 324.39442 517.89176 0.00000 268.93660 56.71619 MINI EXTERN> -2186.02896 -1188.68653 0.00000 0.00000 0.00000 MINI CONSTR> 1450.71083 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505587 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -757.22972 1.16403 1.16638 0.00031 MINI INTERN> 321.64195 516.39588 0.00000 268.95202 56.66049 MINI EXTERN> -2186.63648 -1189.42634 0.00000 0.00000 0.00000 MINI CONSTR> 1455.18276 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -758.27325 1.04352 1.22699 0.00032 MINI INTERN> 318.88395 514.93911 0.00000 268.95841 56.64204 MINI EXTERN> -2187.22195 -1190.19851 0.00000 0.00000 0.00000 MINI CONSTR> 1459.72371 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505557 ATOM PAIRS WERE FOUND FOR ATOM LIST 37018 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -759.93010 1.65685 0.43412 0.00014 MINI INTERN> 317.11930 512.06192 0.00000 269.61426 55.86282 MINI EXTERN> -2187.75924 -1190.85715 0.00000 0.00000 0.00000 MINI CONSTR> 1464.02799 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -760.77337 0.84327 0.32517 0.00014 MINI INTERN> 314.89654 511.01860 0.00000 269.54465 55.78190 MINI EXTERN> -2188.20448 -1191.50894 0.00000 0.00000 0.00000 MINI CONSTR> 1467.69835 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505543 ATOM PAIRS WERE FOUND FOR ATOM LIST 37021 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -761.49586 0.72249 0.26113 0.00015 MINI INTERN> 312.98664 509.89401 0.00000 269.50218 55.80287 MINI EXTERN> -2188.62231 -1192.12437 0.00000 0.00000 0.00000 MINI CONSTR> 1471.06512 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -762.16684 0.67098 0.59719 0.00016 MINI INTERN> 310.82457 508.20240 0.00000 269.78941 55.71324 MINI EXTERN> -2189.12256 -1192.86221 0.00000 0.00000 0.00000 MINI CONSTR> 1475.28831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505540 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -762.81733 0.65049 0.61273 0.00016 MINI INTERN> 308.88441 507.07230 0.00000 269.81250 55.65473 MINI EXTERN> -2189.54216 -1193.51239 0.00000 0.00000 0.00000 MINI CONSTR> 1478.81329 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -763.39645 0.57912 0.66713 0.00017 MINI INTERN> 307.05210 505.92654 0.00000 269.86293 55.61390 MINI EXTERN> -2189.95030 -1194.15489 0.00000 0.00000 0.00000 MINI CONSTR> 1482.25327 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505528 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -763.91027 0.51382 0.63906 0.00017 MINI INTERN> 305.49074 505.06874 0.00000 269.84725 55.55394 MINI EXTERN> -2190.28751 -1194.70118 0.00000 0.00000 0.00000 MINI CONSTR> 1485.11775 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -764.42413 0.51387 0.65397 0.00018 MINI INTERN> 303.83203 504.07371 0.00000 269.86424 55.50223 MINI EXTERN> -2190.66206 -1195.31127 0.00000 0.00000 0.00000 MINI CONSTR> 1488.27701 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505528 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -765.06489 0.64075 0.20572 0.00008 MINI INTERN> 302.00795 504.00977 0.00000 269.42139 55.40696 MINI EXTERN> -2190.97198 -1195.87192 0.00000 0.00000 0.00000 MINI CONSTR> 1490.93295 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -765.23772 0.17284 0.71249 0.00019 MINI INTERN> 301.05893 502.32823 0.00000 269.91479 55.42778 MINI EXTERN> -2191.31104 -1196.38773 0.00000 0.00000 0.00000 MINI CONSTR> 1493.73131 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505518 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -765.89674 0.65901 0.21055 0.00008 MINI INTERN> 299.16384 502.42668 0.00000 269.40026 55.28909 MINI EXTERN> -2191.62159 -1196.97323 0.00000 0.00000 0.00000 MINI CONSTR> 1496.41823 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -766.22119 0.32445 0.17043 0.00009 MINI INTERN> 298.14095 501.64865 0.00000 269.43838 55.25749 MINI EXTERN> -2191.88849 -1197.42190 0.00000 0.00000 0.00000 MINI CONSTR> 1498.60372 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505520 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -766.56975 0.34856 0.16782 0.00009 MINI INTERN> 296.91618 500.91620 0.00000 269.42991 55.21216 MINI EXTERN> -2192.18783 -1197.94059 0.00000 0.00000 0.00000 MINI CONSTR> 1501.08422 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -766.87491 0.30516 0.34157 0.00009 MINI INTERN> 295.50097 500.44929 0.00000 269.30105 55.20110 MINI EXTERN> -2192.49762 -1198.50120 0.00000 0.00000 0.00000 MINI CONSTR> 1503.67149 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505518 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -767.18521 0.31029 0.20418 0.00010 MINI INTERN> 294.59013 499.68861 0.00000 269.37428 55.10415 MINI EXTERN> -2192.74881 -1198.93803 0.00000 0.00000 0.00000 MINI CONSTR> 1505.74447 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -767.46235 0.27715 0.24575 0.00010 MINI INTERN> 293.49618 499.09729 0.00000 269.33833 55.07109 MINI EXTERN> -2193.02404 -1199.43411 0.00000 0.00000 0.00000 MINI CONSTR> 1507.99290 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505519 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -767.65593 0.19357 0.37303 0.00010 MINI INTERN> 292.54774 498.68628 0.00000 269.26276 55.08969 MINI EXTERN> -2193.26032 -1199.86596 0.00000 0.00000 0.00000 MINI CONSTR> 1509.88388 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -767.89006 0.23414 0.40926 0.00011 MINI INTERN> 291.58064 498.13328 0.00000 269.23607 55.06277 MINI EXTERN> -2193.51861 -1200.33761 0.00000 0.00000 0.00000 MINI CONSTR> 1511.95341 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505524 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -768.09696 0.20690 0.39845 0.00011 MINI INTERN> 290.79943 497.63646 0.00000 269.23220 55.02082 MINI EXTERN> -2193.73412 -1200.73416 0.00000 0.00000 0.00000 MINI CONSTR> 1513.68240 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -768.35948 0.26252 0.12664 0.00005 MINI INTERN> 290.29880 496.72933 0.00000 269.44090 54.87582 MINI EXTERN> -2193.94602 -1201.09661 0.00000 0.00000 0.00000 MINI CONSTR> 1515.33829 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505528 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -768.45455 0.09507 0.44094 0.00012 MINI INTERN> 289.29327 496.74732 0.00000 269.19321 54.96869 MINI EXTERN> -2194.15576 -1201.52253 0.00000 0.00000 0.00000 MINI CONSTR> 1517.02126 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -768.62670 0.17215 0.45480 0.00012 MINI INTERN> 288.57009 496.30566 0.00000 269.17627 54.93949 MINI EXTERN> -2194.36587 -1201.91997 0.00000 0.00000 0.00000 MINI CONSTR> 1518.66763 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505518 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -768.89463 0.26793 0.13648 0.00005 MINI INTERN> 288.16513 495.33283 0.00000 269.43446 54.75301 MINI EXTERN> -2194.57487 -1202.28123 0.00000 0.00000 0.00000 MINI CONSTR> 1520.27604 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -769.02934 0.13472 0.10889 0.00006 MINI INTERN> 287.61430 495.02429 0.00000 269.39705 54.73883 MINI EXTERN> -2194.73841 -1202.59719 0.00000 0.00000 0.00000 MINI CONSTR> 1521.53179 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505517 ATOM PAIRS WERE FOUND FOR ATOM LIST 37006 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -769.17683 0.14749 0.10686 0.00006 MINI INTERN> 287.01093 494.62546 0.00000 269.38848 54.70531 MINI EXTERN> -2194.92731 -1202.96210 0.00000 0.00000 0.00000 MINI CONSTR> 1522.98240 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -769.31267 0.13584 0.20933 0.00006 MINI INTERN> 286.44416 494.06746 0.00000 269.46316 54.65030 MINI EXTERN> -2195.13271 -1203.35249 0.00000 0.00000 0.00000 MINI CONSTR> 1524.54744 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505511 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -769.44388 0.13121 0.12987 0.00006 MINI INTERN> 285.89718 493.85516 0.00000 269.39491 54.62278 MINI EXTERN> -2195.28871 -1203.66795 0.00000 0.00000 0.00000 MINI CONSTR> 1525.74273 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -769.56751 0.12363 0.14172 0.00006 MINI INTERN> 285.37657 493.48675 0.00000 269.39401 54.58883 MINI EXTERN> -2195.46462 -1204.01555 0.00000 0.00000 0.00000 MINI CONSTR> 1527.06650 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505516 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -769.65790 0.09039 0.23877 0.00007 MINI INTERN> 284.97369 493.04679 0.00000 269.45200 54.56115 MINI EXTERN> -2195.62755 -1204.33077 0.00000 0.00000 0.00000 MINI CONSTR> 1528.26679 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -769.76215 0.10425 0.25471 0.00007 MINI INTERN> 284.51989 492.71542 0.00000 269.45141 54.53297 MINI EXTERN> -2195.78921 -1204.65450 0.00000 0.00000 0.00000 MINI CONSTR> 1529.46187 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505512 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -769.85424 0.09208 0.28258 0.00007 MINI INTERN> 284.10445 492.39201 0.00000 269.45861 54.50668 MINI EXTERN> -2195.94262 -1204.96373 0.00000 0.00000 0.00000 MINI CONSTR> 1530.59036 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -769.93960 0.08537 0.26642 0.00007 MINI INTERN> 283.74411 492.17602 0.00000 269.43749 54.48289 MINI EXTERN> -2196.06770 -1205.22115 0.00000 0.00000 0.00000 MINI CONSTR> 1531.50874 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505508 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -770.02954 0.08994 0.27130 0.00008 MINI INTERN> 283.34820 491.90080 0.00000 269.42854 54.45640 MINI EXTERN> -2196.21413 -1205.52210 0.00000 0.00000 0.00000 MINI CONSTR> 1532.57275 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -770.14298 0.11344 0.08498 0.00003 MINI INTERN> 282.84319 491.99716 0.00000 269.23660 54.45296 MINI EXTERN> -2196.33475 -1205.79485 0.00000 0.00000 0.00000 MINI CONSTR> 1533.45670 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505507 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -770.17463 0.03164 0.29554 0.00008 MINI INTERN> 282.69339 491.41436 0.00000 269.42217 54.41270 MINI EXTERN> -2196.46806 -1206.04857 0.00000 0.00000 0.00000 MINI CONSTR> 1534.39938 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -770.24621 0.07158 0.31154 0.00009 MINI INTERN> 282.36278 491.16297 0.00000 269.42029 54.38981 MINI EXTERN> -2196.60087 -1206.32653 0.00000 0.00000 0.00000 MINI CONSTR> 1535.34533 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505506 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -770.36208 0.11587 0.10631 0.00004 MINI INTERN> 281.83586 491.38125 0.00000 269.17517 54.38818 MINI EXTERN> -2196.71386 -1206.59615 0.00000 0.00000 0.00000 MINI CONSTR> 1536.16747 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -770.41844 0.05636 0.06984 0.00004 MINI INTERN> 281.64051 491.14412 0.00000 269.19982 54.36446 MINI EXTERN> -2196.81040 -1206.79639 0.00000 0.00000 0.00000 MINI CONSTR> 1536.83944 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505515 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -770.48424 0.06580 0.06976 0.00004 MINI INTERN> 281.34380 490.94686 0.00000 269.18324 54.34374 MINI EXTERN> -2196.93125 -1207.05585 0.00000 0.00000 0.00000 MINI CONSTR> 1537.68522 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -770.54168 0.05744 0.14731 0.00004 MINI INTERN> 280.98069 490.86453 0.00000 269.10867 54.33887 MINI EXTERN> -2197.05493 -1207.33155 0.00000 0.00000 0.00000 MINI CONSTR> 1538.55203 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505516 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -770.60092 0.05924 0.08711 0.00004 MINI INTERN> 280.78600 490.62950 0.00000 269.13569 54.30391 MINI EXTERN> -2197.15476 -1207.54388 0.00000 0.00000 0.00000 MINI CONSTR> 1539.24262 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -770.65503 0.05410 0.10366 0.00004 MINI INTERN> 280.52180 490.47917 0.00000 269.10937 54.28860 MINI EXTERN> -2197.26430 -1207.78532 0.00000 0.00000 0.00000 MINI CONSTR> 1539.99567 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505512 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -770.69381 0.03878 0.16122 0.00005 MINI INTERN> 280.27589 490.39772 0.00000 269.06180 54.28903 MINI EXTERN> -2197.35883 -1207.99745 0.00000 0.00000 0.00000 MINI CONSTR> 1540.63803 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -770.74136 0.04755 0.17399 0.00005 MINI INTERN> 280.04379 490.25368 0.00000 269.04081 54.27483 MINI EXTERN> -2197.46143 -1208.22537 0.00000 0.00000 0.00000 MINI CONSTR> 1541.33233 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505513 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -770.78301 0.04165 0.19497 0.00005 MINI INTERN> 279.82418 490.13102 0.00000 269.01588 54.26408 MINI EXTERN> -2197.55752 -1208.44129 0.00000 0.00000 0.00000 MINI CONSTR> 1541.98064 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -770.82220 0.03919 0.18298 0.00005 MINI INTERN> 279.66398 490.00081 0.00000 269.01127 54.24675 MINI EXTERN> -2197.63612 -1208.61667 0.00000 0.00000 0.00000 MINI CONSTR> 1542.50779 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505510 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -770.86415 0.04195 0.18494 0.00005 MINI INTERN> 279.47077 489.86720 0.00000 268.99675 54.23120 MINI EXTERN> -2197.72860 -1208.82508 0.00000 0.00000 0.00000 MINI CONSTR> 1543.12360 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -770.91670 0.05255 0.05856 0.00002 MINI INTERN> 279.42365 489.52845 0.00000 269.10009 54.17541 MINI EXTERN> -2197.81117 -1208.99552 0.00000 0.00000 0.00000 MINI CONSTR> 1543.66238 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505509 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -770.93123 0.01452 0.20256 0.00006 MINI INTERN> 279.14029 489.65715 0.00000 268.96318 54.20934 MINI EXTERN> -2197.88755 -1209.18756 0.00000 0.00000 0.00000 MINI CONSTR> 1544.17392 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -770.96534 0.03412 0.21332 0.00006 MINI INTERN> 278.96841 489.55017 0.00000 268.94421 54.19806 MINI EXTERN> -2197.97206 -1209.38187 0.00000 0.00000 0.00000 MINI CONSTR> 1544.72773 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505508 ATOM PAIRS WERE FOUND FOR ATOM LIST 36998 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -771.02062 0.05528 0.07207 0.00003 MINI INTERN> 278.96030 489.16228 0.00000 269.07793 54.12833 MINI EXTERN> -2198.05388 -1209.54944 0.00000 0.00000 0.00000 MINI CONSTR> 1545.25385 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -771.04763 0.02701 0.04827 0.00003 MINI INTERN> 278.82546 489.11907 0.00000 269.04439 54.12520 MINI EXTERN> -2198.11433 -1209.69210 0.00000 0.00000 0.00000 MINI CONSTR> 1545.64467 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505508 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -771.07923 0.03160 0.04828 0.00003 MINI INTERN> 278.68466 489.01103 0.00000 269.03387 54.11157 MINI EXTERN> -2198.19153 -1209.87109 0.00000 0.00000 0.00000 MINI CONSTR> 1546.14226 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -771.10741 0.02818 0.10016 0.00003 MINI INTERN> 278.57633 488.82831 0.00000 269.06345 54.08758 MINI EXTERN> -2198.27366 -1210.05711 0.00000 0.00000 0.00000 MINI CONSTR> 1546.66768 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505507 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -771.13609 0.02868 0.05983 0.00003 MINI INTERN> 278.43468 488.79937 0.00000 269.02353 54.08098 MINI EXTERN> -2198.33618 -1210.20825 0.00000 0.00000 0.00000 MINI CONSTR> 1547.06977 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -771.16301 0.02692 0.06771 0.00003 MINI INTERN> 278.31698 488.69584 0.00000 269.01796 54.06749 MINI EXTERN> -2198.40736 -1210.37520 0.00000 0.00000 0.00000 MINI CONSTR> 1547.52129 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -771.18273 0.01972 0.11138 0.00003 MINI INTERN> 278.23800 488.55926 0.00000 269.03709 54.05303 MINI EXTERN> -2198.47197 -1210.52359 0.00000 0.00000 0.00000 MINI CONSTR> 1547.92546 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -771.20636 0.02363 0.11842 0.00003 MINI INTERN> 278.13252 488.46842 0.00000 269.03000 54.04161 MINI EXTERN> -2198.53792 -1210.67972 0.00000 0.00000 0.00000 MINI CONSTR> 1548.33873 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -771.22762 0.02126 0.13152 0.00003 MINI INTERN> 278.03687 488.37559 0.00000 269.02701 54.03028 MINI EXTERN> -2198.60119 -1210.82980 0.00000 0.00000 0.00000 MINI CONSTR> 1548.73363 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -771.24738 0.01976 0.12476 0.00004 MINI INTERN> 277.94821 488.32049 0.00000 269.01288 54.02201 MINI EXTERN> -2198.65311 -1210.95512 0.00000 0.00000 0.00000 MINI CONSTR> 1549.05725 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505508 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -771.26811 0.02073 0.12832 0.00004 MINI INTERN> 277.85525 488.24494 0.00000 269.00383 54.01187 MINI EXTERN> -2198.71306 -1211.09924 0.00000 0.00000 0.00000 MINI CONSTR> 1549.42830 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -771.29473 0.02662 0.03984 0.00002 MINI INTERN> 277.69531 488.33533 0.00000 268.91044 54.01897 MINI EXTERN> -2198.76301 -1211.23159 0.00000 0.00000 0.00000 MINI CONSTR> 1549.73983 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505511 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -771.30324 0.00851 0.14003 0.00004 MINI INTERN> 277.69773 488.10659 0.00000 268.99057 53.99395 MINI EXTERN> -2198.81996 -1211.35740 0.00000 0.00000 0.00000 MINI CONSTR> 1550.08528 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -771.32068 0.01744 0.14591 0.00004 MINI INTERN> 277.61940 488.03762 0.00000 268.98342 53.98484 MINI EXTERN> -2198.87457 -1211.49007 0.00000 0.00000 0.00000 MINI CONSTR> 1550.41867 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505506 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -771.34845 0.02776 0.04597 0.00002 MINI INTERN> 277.44483 488.17110 0.00000 268.86929 53.99473 MINI EXTERN> -2198.92261 -1211.62233 0.00000 0.00000 0.00000 MINI CONSTR> 1550.71655 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -771.36253 0.01409 0.03481 0.00002 MINI INTERN> 277.39741 488.10047 0.00000 268.87267 53.98566 MINI EXTERN> -2198.96463 -1211.72365 0.00000 0.00000 0.00000 MINI CONSTR> 1550.96954 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505506 ATOM PAIRS WERE FOUND FOR ATOM LIST 37007 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -771.37865 0.01612 0.03425 0.00002 MINI INTERN> 277.32577 488.04642 0.00000 268.86170 53.97786 MINI EXTERN> -2199.01462 -1211.84694 0.00000 0.00000 0.00000 MINI CONSTR> 1551.27117 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -771.39462 0.01597 0.06360 0.00002 MINI INTERN> 277.22213 488.03717 0.00000 268.82402 53.97591 MINI EXTERN> -2199.06939 -1211.98629 0.00000 0.00000 0.00000 MINI CONSTR> 1551.60184 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505502 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -771.40890 0.01428 0.04365 0.00002 MINI INTERN> 277.17732 487.96656 0.00000 268.82867 53.96453 MINI EXTERN> -2199.11178 -1212.08981 0.00000 0.00000 0.00000 MINI CONSTR> 1551.85561 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -771.42290 0.01401 0.04532 0.00002 MINI INTERN> 277.11342 487.92201 0.00000 268.81664 53.95779 MINI EXTERN> -2199.15773 -1212.20464 0.00000 0.00000 0.00000 MINI CONSTR> 1552.12961 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505501 ATOM PAIRS WERE FOUND FOR ATOM LIST 37003 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -771.43399 0.01109 0.07894 0.00002 MINI INTERN> 277.03286 487.91897 0.00000 268.78403 53.95878 MINI EXTERN> -2199.20173 -1212.31783 0.00000 0.00000 0.00000 MINI CONSTR> 1552.39094 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -771.44647 0.01248 0.08037 0.00002 MINI INTERN> 276.97672 487.87772 0.00000 268.77320 53.95269 MINI EXTERN> -2199.24425 -1212.42466 0.00000 0.00000 0.00000 MINI CONSTR> 1552.64211 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505502 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -771.45836 0.01189 0.08577 0.00002 MINI INTERN> 276.91915 487.84183 0.00000 268.75985 53.94749 MINI EXTERN> -2199.28665 -1212.53194 0.00000 0.00000 0.00000 MINI CONSTR> 1552.89191 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -771.46914 0.01078 0.09457 0.00002 MINI INTERN> 276.86294 487.81218 0.00000 268.74488 53.94337 MINI EXTERN> -2199.32713 -1212.63505 0.00000 0.00000 0.00000 MINI CONSTR> 1553.12968 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505503 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -771.47928 0.01014 0.08925 0.00003 MINI INTERN> 276.82380 487.77361 0.00000 268.73970 53.93704 MINI EXTERN> -2199.36107 -1212.72070 0.00000 0.00000 0.00000 MINI CONSTR> 1553.32834 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -771.48995 0.01067 0.09194 0.00003 MINI INTERN> 276.77436 487.73946 0.00000 268.72842 53.93176 MINI EXTERN> -2199.40028 -1212.82060 0.00000 0.00000 0.00000 MINI CONSTR> 1553.55694 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505505 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -771.50371 0.01376 0.02843 0.00001 MINI INTERN> 276.78815 487.59853 0.00000 268.77682 53.90858 MINI EXTERN> -2199.43655 -1212.90458 0.00000 0.00000 0.00000 MINI CONSTR> 1553.76533 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -771.50824 0.00453 0.10030 0.00003 MINI INTERN> 276.68604 487.68323 0.00000 268.70583 53.92334 MINI EXTERN> -2199.47052 -1213.00074 0.00000 0.00000 0.00000 MINI CONSTR> 1553.96458 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -771.51735 0.00910 0.10419 0.00003 MINI INTERN> 276.64239 487.65491 0.00000 268.69440 53.91901 MINI EXTERN> -2199.50626 -1213.09273 0.00000 0.00000 0.00000 MINI CONSTR> 1554.17094 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -771.53180 0.01446 0.03188 0.00001 MINI INTERN> 276.67022 487.49251 0.00000 268.75530 53.89115 MINI EXTERN> -2199.54239 -1213.17532 0.00000 0.00000 0.00000 MINI CONSTR> 1554.37673 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -771.53924 0.00744 0.02527 0.00001 MINI INTERN> 276.63255 487.48056 0.00000 268.74057 53.88944 MINI EXTERN> -2199.57010 -1213.24777 0.00000 0.00000 0.00000 MINI CONSTR> 1554.53552 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -771.54764 0.00840 0.02483 0.00001 MINI INTERN> 276.59645 487.45146 0.00000 268.73198 53.88467 MINI EXTERN> -2199.60293 -1213.33263 0.00000 0.00000 0.00000 MINI CONSTR> 1554.72334 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505502 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -771.55580 0.00815 0.02510 0.00001 MINI INTERN> 276.56254 487.42090 0.00000 268.72457 53.87971 MINI EXTERN> -2199.63540 -1213.41658 0.00000 0.00000 0.00000 MINI CONSTR> 1554.90845 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -771.56313 0.00733 0.05096 0.00001 MINI INTERN> 276.54580 487.35351 0.00000 268.73662 53.86949 MINI EXTERN> -2199.67006 -1213.50361 0.00000 0.00000 0.00000 MINI CONSTR> 1555.10513 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505500 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -771.57076 0.00763 0.03061 0.00002 MINI INTERN> 276.50295 487.35761 0.00000 268.71448 53.86854 MINI EXTERN> -2199.69697 -1213.57598 0.00000 0.00000 0.00000 MINI CONSTR> 1555.25861 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -771.57805 0.00729 0.03358 0.00002 MINI INTERN> 276.47372 487.32713 0.00000 268.70865 53.86351 MINI EXTERN> -2199.72778 -1213.65609 0.00000 0.00000 0.00000 MINI CONSTR> 1555.43282 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505502 ATOM PAIRS WERE FOUND FOR ATOM LIST 37009 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -771.58355 0.00550 0.05746 0.00002 MINI INTERN> 276.46086 487.27312 0.00000 268.71730 53.85626 MINI EXTERN> -2199.75671 -1213.72926 0.00000 0.00000 0.00000 MINI CONSTR> 1555.59488 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -771.59001 0.00645 0.06011 0.00002 MINI INTERN> 276.43438 487.24671 0.00000 268.71110 53.85197 MINI EXTERN> -2199.78514 -1213.80358 0.00000 0.00000 0.00000 MINI CONSTR> 1555.75456 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505503 ATOM PAIRS WERE FOUND FOR ATOM LIST 37009 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -771.59599 0.00599 0.06580 0.00002 MINI INTERN> 276.41068 487.21772 0.00000 268.70689 53.84743 MINI EXTERN> -2199.81298 -1213.87630 0.00000 0.00000 0.00000 MINI CONSTR> 1555.91059 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -771.60153 0.00554 0.06309 0.00002 MINI INTERN> 276.38626 487.20224 0.00000 268.69842 53.84444 MINI EXTERN> -2199.83643 -1213.93839 0.00000 0.00000 0.00000 MINI CONSTR> 1556.04193 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -771.60717 0.00564 0.06582 0.00002 MINI INTERN> 276.36312 487.17867 0.00000 268.69262 53.84050 MINI EXTERN> -2199.86253 -1214.00710 0.00000 0.00000 0.00000 MINI CONSTR> 1556.18755 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -771.61278 0.00561 0.06657 0.00002 MINI INTERN> 276.33962 487.15788 0.00000 268.68559 53.83690 MINI EXTERN> -2199.88819 -1214.07498 0.00000 0.00000 0.00000 MINI CONSTR> 1556.33039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505503 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -771.61983 0.00705 0.02149 0.00001 MINI INTERN> 276.27775 487.22208 0.00000 268.63506 53.84382 MINI EXTERN> -2199.90892 -1214.13647 0.00000 0.00000 0.00000 MINI CONSTR> 1556.44686 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -771.61983 0.00705 0.02149 0.00001 STPD INTERN> 276.27775 487.22208 0.00000 268.63506 53.84382 STPD EXTERN> -2199.90892 -1214.13647 0.00000 0.00000 0.00000 STPD CONSTR> 1556.44686 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505503 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505503 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -771.61983 0.00705 0.02149 0.00000 MINI INTERN> 276.27775 487.22208 0.00000 268.63506 53.84382 MINI EXTERN> -2199.90892 -1214.13647 0.00000 0.00000 0.00000 MINI CONSTR> 1556.44686 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 3 -771.75275 0.13292 0.00945 0.02000 CONJ INTERN> 275.17346 486.29564 0.00000 268.27852 53.67403 CONJ EXTERN> -2201.13050 -1217.36743 0.00000 0.00000 0.00000 CONJ CONSTR> 1563.32352 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "6000" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 2.6925 ( PROT GLY 1 HT2 ) 2.6925 ( PROT GLY 1 N ) 3.3657 ( PROT GLY 1 HT3 ) 2.6925 ( PROT GLY 1 CA ) 3.3657 ( PROT GLY 1 C ) 3.3657 ( PROT GLY 1 O ) 3.3657 ( PROT SER 2 N ) 3.3657 ( PROT SER 2 H ) 2.6925 ( PROT SER 2 CA ) 3.3657 ( PROT SER 2 CB ) 2.6925 ( PROT SER 2 OG ) 2.6925 ( PROT SER 2 HG ) 2.6925 ( PROT SER 2 C ) 3.3657 ( PROT SER 2 O ) 3.3657 ( PROT GLU 3 N ) 3.3657 ( PROT GLU 3 H ) 2.6925 ( PROT GLU 3 CA ) 3.3657 ( PROT GLU 3 CB ) 2.6925 ( PROT GLU 3 CG ) 2.6925 ( PROT GLU 3 CD ) 2.6925 ( PROT GLU 3 OE1 ) 2.6925 ( PROT GLU 3 OE2 ) 2.6925 ( PROT GLU 3 C ) 3.3657 ( PROT GLU 3 O ) 3.3657 ( PROT PRO 4 N ) 3.3657 ( PROT PRO 4 CD ) 2.6925 ( PROT PRO 4 CA ) 3.3657 ( PROT PRO 4 CB ) 2.6925 ( PROT PRO 4 CG ) 2.6925 ( PROT PRO 4 C ) 3.3657 ( PROT PRO 4 O ) 3.3657 ( PROT ALA 5 N ) 3.3657 ( PROT ALA 5 H ) 2.6925 ( PROT ALA 5 CA ) 3.3657 ( PROT ALA 5 CB ) 2.6925 ( PROT ALA 5 C ) 3.3657 ( PROT ALA 5 O ) 3.3657 ( PROT VAL 6 N ) 3.3657 ( PROT VAL 6 H ) 2.6925 ( PROT VAL 6 CA ) 3.3657 ( PROT VAL 6 CB ) 2.6925 ( PROT VAL 6 CG1 ) 2.6925 ( PROT VAL 6 CG2 ) 2.6925 ( PROT VAL 6 C ) 3.3657 ( PROT VAL 6 O ) 3.3657 ( PROT TYR 7 N ) 3.3657 ( PROT TYR 7 H ) 2.6925 ( PROT TYR 7 CA ) 3.3657 ( PROT TYR 7 CB ) 2.6925 ( PROT TYR 7 CG ) 2.6925 ( PROT TYR 7 CD1 ) 2.6925 ( PROT TYR 7 CE1 ) 2.6925 ( PROT TYR 7 CD2 ) 2.6925 ( PROT TYR 7 CE2 ) 2.6925 ( PROT TYR 7 CZ ) 2.6925 ( PROT TYR 7 OH ) 2.6925 ( PROT TYR 7 HH ) 2.6925 ( PROT TYR 7 C ) 3.3657 ( PROT TYR 7 O ) 3.3657 ( PROT PHE 8 N ) 3.3657 ( PROT PHE 8 H ) 2.6925 ( PROT PHE 8 CA ) 3.3657 ( PROT PHE 8 CB ) 2.6925 ( PROT PHE 8 CG ) 2.6925 ( PROT PHE 8 CD1 ) 2.6925 ( PROT PHE 8 CD2 ) 2.6925 ( PROT PHE 8 CE1 ) 2.6925 ( PROT PHE 8 CE2 ) 2.6925 ( PROT PHE 8 CZ ) 2.6925 ( PROT PHE 8 C ) 3.3657 ( PROT PHE 8 O ) 3.3657 ( PROT LYS 9 N ) 3.3657 ( PROT LYS 9 H ) 2.6925 ( PROT LYS 9 CA ) 3.3657 ( PROT LYS 9 CB ) 2.6925 ( PROT LYS 9 CG ) 2.6925 ( PROT LYS 9 CD ) 2.6925 ( PROT LYS 9 CE ) 2.6925 ( PROT LYS 9 NZ ) 2.6925 ( PROT LYS 9 HZ1 ) 2.6925 ( PROT LYS 9 HZ2 ) 2.6925 ( PROT LYS 9 HZ3 ) 2.6925 ( PROT LYS 9 C ) 3.3657 ( PROT LYS 9 O ) 3.3657 ( PROT GLU 10 N ) 3.3657 ( PROT GLU 10 H ) 2.6925 ( PROT GLU 10 CA ) 3.3657 ( PROT GLU 10 CB ) 2.6925 ( PROT GLU 10 CG ) 2.6925 ( PROT GLU 10 CD ) 2.6925 ( PROT GLU 10 OE1 ) 2.6925 ( PROT GLU 10 OE2 ) 2.6925 ( PROT GLU 10 C ) 3.3657 ( PROT GLU 10 O ) 3.3657 ( PROT GLN 11 N ) 3.3657 ( PROT GLN 11 H ) 2.6925 ( PROT GLN 11 CA ) 3.3657 ( PROT GLN 11 CB ) 2.6925 ( PROT GLN 11 CG ) 2.6925 ( PROT GLN 11 CD ) 2.6925 ( PROT GLN 11 OE1 ) 2.6925 ( PROT GLN 11 NE2 ) 2.6925 ( PROT GLN 11 HE21 ) 2.6925 ( PROT GLN 11 HE22 ) 2.6925 ( PROT GLN 11 C ) 3.3657 ( PROT GLN 11 O ) 3.3657 ( PROT PHE 12 N ) 3.3657 ( PROT PHE 12 H ) 2.6925 ( PROT PHE 12 CA ) 3.3657 ( PROT PHE 12 CB ) 2.6925 ( PROT PHE 12 CG ) 2.6925 ( PROT PHE 12 CD1 ) 2.6925 ( PROT PHE 12 CD2 ) 2.6925 ( PROT PHE 12 CE1 ) 2.6925 ( PROT PHE 12 CE2 ) 2.6925 ( PROT PHE 12 CZ ) 2.6925 ( PROT PHE 12 C ) 3.3657 ( PROT PHE 12 O ) 3.3657 ( PROT LEU 13 N ) 3.3657 ( PROT LEU 13 H ) 2.6925 ( PROT LEU 13 CA ) 3.3657 ( PROT LEU 13 CB ) 2.6925 ( PROT LEU 13 CG ) 2.6925 ( PROT LEU 13 CD1 ) 2.6925 ( PROT LEU 13 CD2 ) 2.6925 ( PROT LEU 13 C ) 3.3657 ( PROT LEU 13 O ) 3.3657 ( PROT ASP 14 N ) 3.3657 ( PROT ASP 14 H ) 2.6925 ( PROT ASP 14 CA ) 3.3657 ( PROT ASP 14 CB ) 2.6925 ( PROT ASP 14 CG ) 2.6925 ( PROT ASP 14 OD1 ) 2.6925 ( PROT ASP 14 OD2 ) 2.6925 ( PROT ASP 14 C ) 3.3657 ( PROT ASP 14 O ) 3.3657 ( PROT GLY 15 N ) 3.3657 ( PROT GLY 15 H ) 2.6925 ( PROT GLY 15 CA ) 3.3657 ( PROT GLY 15 C ) 3.3657 ( PROT GLY 15 O ) 3.3657 ( PROT ASP 16 N ) 3.3657 ( PROT ASP 16 H ) 2.6925 ( PROT ASP 16 CA ) 3.3657 ( PROT ASP 16 CB ) 2.6925 ( PROT ASP 16 CG ) 2.6925 ( PROT ASP 16 OD1 ) 2.6925 ( PROT ASP 16 OD2 ) 2.6925 ( PROT ASP 16 C ) 3.3657 ( PROT ASP 16 O ) 3.3657 ( PROT GLY 17 N ) 3.3657 ( PROT GLY 17 H ) 2.6925 ( PROT GLY 17 CA ) 3.3657 ( PROT GLY 17 C ) 3.3657 ( PROT GLY 17 O ) 3.3657 ( PROT TRP 18 N ) 3.3657 ( PROT TRP 18 H ) 2.6925 ( PROT TRP 18 CA ) 3.3657 ( PROT TRP 18 CB ) 2.6925 ( PROT TRP 18 CG ) 2.6925 ( PROT TRP 18 CD2 ) 2.6925 ( PROT TRP 18 CE2 ) 2.6925 ( PROT TRP 18 CE3 ) 2.6925 ( PROT TRP 18 CD1 ) 2.6925 ( PROT TRP 18 NE1 ) 2.6925 ( PROT TRP 18 HE1 ) 2.6925 ( PROT TRP 18 CZ2 ) 2.6925 ( PROT TRP 18 CZ3 ) 2.6925 ( PROT TRP 18 CH2 ) 2.6925 ( PROT TRP 18 C ) 3.3657 ( PROT TRP 18 O ) 3.3657 ( PROT THR 19 N ) 3.3657 ( PROT THR 19 H ) 2.6925 ( PROT THR 19 CA ) 3.3657 ( PROT THR 19 CB ) 2.6925 ( PROT THR 19 OG1 ) 2.6925 ( PROT THR 19 HG1 ) 2.6925 ( PROT THR 19 CG2 ) 2.6925 ( PROT THR 19 C ) 3.3657 ( PROT THR 19 O ) 3.3657 ( PROT SER 20 N ) 3.3657 ( PROT SER 20 H ) 2.6925 ( PROT SER 20 CA ) 3.3657 ( PROT SER 20 CB ) 2.6925 ( PROT SER 20 OG ) 2.6925 ( PROT SER 20 HG ) 2.6925 ( PROT SER 20 C ) 3.3657 ( PROT SER 20 O ) 3.3657 ( PROT ARG 21 N ) 3.3657 ( PROT ARG 21 H ) 2.6925 ( PROT ARG 21 CA ) 3.3657 ( PROT ARG 21 CB ) 2.6925 ( PROT ARG 21 CG ) 2.6925 ( PROT ARG 21 CD ) 2.6925 ( PROT ARG 21 NE ) 2.6925 ( PROT ARG 21 HE ) 2.6925 ( PROT ARG 21 CZ ) 2.6925 ( PROT ARG 21 NH1 ) 2.6925 ( PROT ARG 21 HH11 ) 2.6925 ( PROT ARG 21 HH12 ) 2.6925 ( PROT ARG 21 NH2 ) 2.6925 ( PROT ARG 21 HH21 ) 2.6925 ( PROT ARG 21 HH22 ) 2.6925 ( PROT ARG 21 C ) 3.3657 ( PROT ARG 21 O ) 3.3657 ( PROT TRP 22 N ) 3.3657 ( PROT TRP 22 H ) 2.6925 ( PROT TRP 22 CA ) 3.3657 ( PROT TRP 22 CB ) 2.6925 ( PROT TRP 22 CG ) 2.6925 ( PROT TRP 22 CD2 ) 2.6925 ( PROT TRP 22 CE2 ) 2.6925 ( PROT TRP 22 CE3 ) 2.6925 ( PROT TRP 22 CD1 ) 2.6925 ( PROT TRP 22 NE1 ) 2.6925 ( PROT TRP 22 HE1 ) 2.6925 ( PROT TRP 22 CZ2 ) 2.6925 ( PROT TRP 22 CZ3 ) 2.6925 ( PROT TRP 22 CH2 ) 2.6925 ( PROT TRP 22 C ) 3.3657 ( PROT TRP 22 O ) 3.3657 ( PROT ILE 23 N ) 3.3657 ( PROT ILE 23 H ) 2.6925 ( PROT ILE 23 CA ) 3.3657 ( PROT ILE 23 CB ) 2.6925 ( PROT ILE 23 CG2 ) 2.6925 ( PROT ILE 23 CG1 ) 2.6925 ( PROT ILE 23 CD ) 2.6925 ( PROT ILE 23 C ) 3.3657 ( PROT ILE 23 O ) 3.3657 ( PROT GLU 24 N ) 3.3657 ( PROT GLU 24 H ) 2.6925 ( PROT GLU 24 CA ) 3.3657 ( PROT GLU 24 CB ) 2.6925 ( PROT GLU 24 CG ) 2.6925 ( PROT GLU 24 CD ) 2.6925 ( PROT GLU 24 OE1 ) 2.6925 ( PROT GLU 24 OE2 ) 2.6925 ( PROT GLU 24 C ) 3.3657 ( PROT GLU 24 O ) 3.3657 ( PROT SER 25 N ) 3.3657 ( PROT SER 25 H ) 2.6925 ( PROT SER 25 CA ) 3.3657 ( PROT SER 25 CB ) 2.6925 ( PROT SER 25 OG ) 2.6925 ( PROT SER 25 HG ) 2.6925 ( PROT SER 25 C ) 3.3657 ( PROT SER 25 O ) 3.3657 ( PROT LYS 26 N ) 3.3657 ( PROT LYS 26 H ) 2.6925 ( PROT LYS 26 CA ) 3.3657 ( PROT LYS 26 CB ) 2.6925 ( PROT LYS 26 CG ) 2.6925 ( PROT LYS 26 CD ) 2.6925 ( PROT LYS 26 CE ) 2.6925 ( PROT LYS 26 NZ ) 2.6925 ( PROT LYS 26 HZ1 ) 2.6925 ( PROT LYS 26 HZ2 ) 2.6925 ( PROT LYS 26 HZ3 ) 2.6925 ( PROT LYS 26 C ) 3.3657 ( PROT LYS 26 O ) 3.3657 ( PROT HIS 27 N ) 3.3657 ( PROT HIS 27 H ) 2.6925 ( PROT HIS 27 CA ) 3.3657 ( PROT HIS 27 CB ) 2.6925 ( PROT HIS 27 CG ) 2.6925 ( PROT HIS 27 ND1 ) 2.6925 ( PROT HIS 27 HD1 ) 2.6925 ( PROT HIS 27 CD2 ) 2.6925 ( PROT HIS 27 NE2 ) 2.6925 ( PROT HIS 27 CE1 ) 2.6925 ( PROT HIS 27 C ) 3.3657 ( PROT HIS 27 O ) 3.3657 ( PROT LYS 28 N ) 3.3657 ( PROT LYS 28 H ) 2.6925 ( PROT LYS 28 CA ) 3.3657 ( PROT LYS 28 CB ) 2.6925 ( PROT LYS 28 CG ) 2.6925 ( PROT LYS 28 CD ) 2.6925 ( PROT LYS 28 CE ) 2.6925 ( PROT LYS 28 NZ ) 2.6925 ( PROT LYS 28 HZ1 ) 2.6925 ( PROT LYS 28 HZ2 ) 2.6925 ( PROT LYS 28 HZ3 ) 2.6925 ( PROT LYS 28 C ) 3.3657 ( PROT LYS 28 O ) 3.3657 ( PROT SER 29 N ) 3.3657 ( PROT SER 29 H ) 2.6925 ( PROT SER 29 CA ) 3.3657 ( PROT SER 29 CB ) 2.6925 ( PROT SER 29 OG ) 2.6925 ( PROT SER 29 HG ) 2.6925 ( PROT SER 29 C ) 3.3657 ( PROT SER 29 O ) 3.3657 ( PROT ASP 30 N ) 3.3657 ( PROT ASP 30 H ) 2.6925 ( PROT ASP 30 CA ) 3.3657 ( PROT ASP 30 CB ) 2.6925 ( PROT ASP 30 CG ) 2.6925 ( PROT ASP 30 OD1 ) 2.6925 ( PROT ASP 30 OD2 ) 2.6925 ( PROT ASP 30 C ) 3.3657 ( PROT ASP 30 O ) 3.3657 ( PROT PHE 31 N ) 3.3657 ( PROT PHE 31 H ) 2.6925 ( PROT PHE 31 CA ) 3.3657 ( PROT PHE 31 CB ) 2.6925 ( PROT PHE 31 CG ) 2.6925 ( PROT PHE 31 CD1 ) 2.6925 ( PROT PHE 31 CD2 ) 2.6925 ( PROT PHE 31 CE1 ) 2.6925 ( PROT PHE 31 CE2 ) 2.6925 ( PROT PHE 31 CZ ) 2.6925 ( PROT PHE 31 C ) 3.3657 ( PROT PHE 31 O ) 3.3657 ( PROT GLY 32 N ) 3.3657 ( PROT GLY 32 H ) 2.6925 ( PROT GLY 32 CA ) 3.3657 ( PROT GLY 32 C ) 3.3657 ( PROT GLY 32 O ) 3.3657 ( PROT LYS 33 N ) 3.3657 ( PROT LYS 33 H ) 2.6925 ( PROT LYS 33 CA ) 3.3657 ( PROT LYS 33 CB ) 2.6925 ( PROT LYS 33 CG ) 2.6925 ( PROT LYS 33 CD ) 2.6925 ( PROT LYS 33 CE ) 2.6925 ( PROT LYS 33 NZ ) 2.6925 ( PROT LYS 33 HZ1 ) 2.6925 ( PROT LYS 33 HZ2 ) 2.6925 ( PROT LYS 33 HZ3 ) 2.6925 ( PROT LYS 33 C ) 3.3657 ( PROT LYS 33 O ) 3.3657 ( PROT PHE 34 N ) 3.3657 ( PROT PHE 34 H ) 2.6925 ( PROT PHE 34 CA ) 3.3657 ( PROT PHE 34 CB ) 2.6925 ( PROT PHE 34 CG ) 2.6925 ( PROT PHE 34 CD1 ) 2.6925 ( PROT PHE 34 CD2 ) 2.6925 ( PROT PHE 34 CE1 ) 2.6925 ( PROT PHE 34 CE2 ) 2.6925 ( PROT PHE 34 CZ ) 2.6925 ( PROT PHE 34 C ) 3.3657 ( PROT PHE 34 O ) 3.3657 ( PROT VAL 35 N ) 3.3657 ( PROT VAL 35 H ) 2.6925 ( PROT VAL 35 CA ) 3.3657 ( PROT VAL 35 CB ) 2.6925 ( PROT VAL 35 CG1 ) 2.6925 ( PROT VAL 35 CG2 ) 2.6925 ( PROT VAL 35 C ) 3.3657 ( PROT VAL 35 O ) 3.3657 ( PROT LEU 36 N ) 3.3657 ( PROT LEU 36 H ) 2.6925 ( PROT LEU 36 CA ) 3.3657 ( PROT LEU 36 CB ) 2.6925 ( PROT LEU 36 CG ) 2.6925 ( PROT LEU 36 CD1 ) 2.6925 ( PROT LEU 36 CD2 ) 2.6925 ( PROT LEU 36 C ) 3.3657 ( PROT LEU 36 O ) 3.3657 ( PROT SER 37 N ) 3.3657 ( PROT SER 37 H ) 2.6925 ( PROT SER 37 CA ) 3.3657 ( PROT SER 37 CB ) 2.6925 ( PROT SER 37 OG ) 2.6925 ( PROT SER 37 HG ) 2.6925 ( PROT SER 37 C ) 3.3657 ( PROT SER 37 O ) 3.3657 ( PROT SER 38 N ) 3.3657 ( PROT SER 38 H ) 2.6925 ( PROT SER 38 CA ) 3.3657 ( PROT SER 38 CB ) 2.6925 ( PROT SER 38 OG ) 2.6925 ( PROT SER 38 HG ) 2.6925 ( PROT SER 38 C ) 3.3657 ( PROT SER 38 O ) 3.3657 ( PROT GLY 39 N ) 3.3657 ( PROT GLY 39 H ) 2.6925 ( PROT GLY 39 CA ) 3.3657 ( PROT GLY 39 C ) 3.3657 ( PROT GLY 39 O ) 3.3657 ( PROT LYS 40 N ) 3.3657 ( PROT LYS 40 H ) 2.6925 ( PROT LYS 40 CA ) 3.3657 ( PROT LYS 40 CB ) 2.6925 ( PROT LYS 40 CG ) 2.6925 ( PROT LYS 40 CD ) 2.6925 ( PROT LYS 40 CE ) 2.6925 ( PROT LYS 40 NZ ) 2.6925 ( PROT LYS 40 HZ1 ) 2.6925 ( PROT LYS 40 HZ2 ) 2.6925 ( PROT LYS 40 HZ3 ) 2.6925 ( PROT LYS 40 C ) 3.3657 ( PROT LYS 40 O ) 3.3657 ( PROT PHE 41 N ) 3.3657 ( PROT PHE 41 H ) 2.6925 ( PROT PHE 41 CA ) 3.3657 ( PROT PHE 41 CB ) 2.6925 ( PROT PHE 41 CG ) 2.6925 ( PROT PHE 41 CD1 ) 2.6925 ( PROT PHE 41 CD2 ) 2.6925 ( PROT PHE 41 CE1 ) 2.6925 ( PROT PHE 41 CE2 ) 2.6925 ( PROT PHE 41 CZ ) 2.6925 ( PROT PHE 41 C ) 3.3657 ( PROT PHE 41 O ) 3.3657 ( PROT TYR 42 N ) 3.3657 ( PROT TYR 42 H ) 2.6925 ( PROT TYR 42 CA ) 3.3657 ( PROT TYR 42 CB ) 2.6925 ( PROT TYR 42 CG ) 2.6925 ( PROT TYR 42 CD1 ) 2.6925 ( PROT TYR 42 CE1 ) 2.6925 ( PROT TYR 42 CD2 ) 2.6925 ( PROT TYR 42 CE2 ) 2.6925 ( PROT TYR 42 CZ ) 2.6925 ( PROT TYR 42 OH ) 2.6925 ( PROT TYR 42 HH ) 2.6925 ( PROT TYR 42 C ) 3.3657 ( PROT TYR 42 O ) 3.3657 ( PROT GLY 43 N ) 3.3657 ( PROT GLY 43 H ) 2.6925 ( PROT GLY 43 CA ) 3.3657 ( PROT GLY 43 C ) 3.3657 ( PROT GLY 43 O ) 3.3657 ( PROT ASP 44 N ) 3.3657 ( PROT ASP 44 H ) 2.6925 ( PROT ASP 44 CA ) 3.3657 ( PROT ASP 44 CB ) 2.6925 ( PROT ASP 44 CG ) 2.6925 ( PROT ASP 44 OD1 ) 2.6925 ( PROT ASP 44 OD2 ) 2.6925 ( PROT ASP 44 C ) 3.3657 ( PROT ASP 44 O ) 3.3657 ( PROT GLU 45 N ) 3.3657 ( PROT GLU 45 H ) 2.6925 ( PROT GLU 45 CA ) 3.3657 ( PROT GLU 45 CB ) 2.6925 ( PROT GLU 45 CG ) 2.6925 ( PROT GLU 45 CD ) 2.6925 ( PROT GLU 45 OE1 ) 2.6925 ( PROT GLU 45 OE2 ) 2.6925 ( PROT GLU 45 C ) 3.3657 ( PROT GLU 45 O ) 3.3657 ( PROT GLU 46 N ) 3.3657 ( PROT GLU 46 H ) 2.6925 ( PROT GLU 46 CA ) 3.3657 ( PROT GLU 46 CB ) 2.6925 ( PROT GLU 46 CG ) 2.6925 ( PROT GLU 46 CD ) 2.6925 ( PROT GLU 46 OE1 ) 2.6925 ( PROT GLU 46 OE2 ) 2.6925 ( PROT GLU 46 C ) 3.3657 ( PROT GLU 46 O ) 3.3657 ( PROT LYS 47 N ) 3.3657 ( PROT LYS 47 H ) 2.6925 ( PROT LYS 47 CA ) 3.3657 ( PROT LYS 47 CB ) 2.6925 ( PROT LYS 47 CG ) 2.6925 ( PROT LYS 47 CD ) 2.6925 ( PROT LYS 47 CE ) 2.6925 ( PROT LYS 47 NZ ) 2.6925 ( PROT LYS 47 HZ1 ) 2.6925 ( PROT LYS 47 HZ2 ) 2.6925 ( PROT LYS 47 HZ3 ) 2.6925 ( PROT LYS 47 C ) 3.3657 ( PROT LYS 47 O ) 3.3657 ( PROT ASP 48 N ) 3.3657 ( PROT ASP 48 H ) 2.6925 ( PROT ASP 48 CA ) 3.3657 ( PROT ASP 48 CB ) 2.6925 ( PROT ASP 48 CG ) 2.6925 ( PROT ASP 48 OD1 ) 2.6925 ( PROT ASP 48 OD2 ) 2.6925 ( PROT ASP 48 C ) 3.3657 ( PROT ASP 48 O ) 3.3657 ( PROT LYS 49 N ) 3.3657 ( PROT LYS 49 H ) 2.6925 ( PROT LYS 49 CA ) 3.3657 ( PROT LYS 49 CB ) 2.6925 ( PROT LYS 49 CG ) 2.6925 ( PROT LYS 49 CD ) 2.6925 ( PROT LYS 49 CE ) 2.6925 ( PROT LYS 49 NZ ) 2.6925 ( PROT LYS 49 HZ1 ) 2.6925 ( PROT LYS 49 HZ2 ) 2.6925 ( PROT LYS 49 HZ3 ) 2.6925 ( PROT LYS 49 C ) 3.3657 ( PROT LYS 49 O ) 3.3657 ( PROT GLY 50 N ) 3.3657 ( PROT GLY 50 H ) 2.6925 ( PROT GLY 50 CA ) 3.3657 ( PROT GLY 50 C ) 3.3657 ( PROT GLY 50 O ) 3.3657 ( PROT LEU 51 N ) 3.3657 ( PROT LEU 51 H ) 2.6925 ( PROT LEU 51 CA ) 3.3657 ( PROT LEU 51 CB ) 2.6925 ( PROT LEU 51 CG ) 2.6925 ( PROT LEU 51 CD1 ) 2.6925 ( PROT LEU 51 CD2 ) 2.6925 ( PROT LEU 51 C ) 3.3657 ( PROT LEU 51 O ) 3.3657 ( PROT GLN 52 N ) 3.3657 ( PROT GLN 52 H ) 2.6925 ( PROT GLN 52 CA ) 3.3657 ( PROT GLN 52 CB ) 2.6925 ( PROT GLN 52 CG ) 2.6925 ( PROT GLN 52 CD ) 2.6925 ( PROT GLN 52 OE1 ) 2.6925 ( PROT GLN 52 NE2 ) 2.6925 ( PROT GLN 52 HE21 ) 2.6925 ( PROT GLN 52 HE22 ) 2.6925 ( PROT GLN 52 C ) 3.3657 ( PROT GLN 52 O ) 3.3657 ( PROT THR 53 N ) 3.3657 ( PROT THR 53 H ) 2.6925 ( PROT THR 53 CA ) 3.3657 ( PROT THR 53 CB ) 2.6925 ( PROT THR 53 OG1 ) 2.6925 ( PROT THR 53 HG1 ) 2.6925 ( PROT THR 53 CG2 ) 2.6925 ( PROT THR 53 C ) 3.3657 ( PROT THR 53 O ) 3.3657 ( PROT SER 54 N ) 3.3657 ( PROT SER 54 H ) 2.6925 ( PROT SER 54 CA ) 3.3657 ( PROT SER 54 CB ) 2.6925 ( PROT SER 54 OG ) 2.6925 ( PROT SER 54 HG ) 2.6925 ( PROT SER 54 C ) 3.3657 ( PROT SER 54 O ) 3.3657 ( PROT GLN 55 N ) 3.3657 ( PROT GLN 55 H ) 2.6925 ( PROT GLN 55 CA ) 3.3657 ( PROT GLN 55 CB ) 2.6925 ( PROT GLN 55 CG ) 2.6925 ( PROT GLN 55 CD ) 2.6925 ( PROT GLN 55 OE1 ) 2.6925 ( PROT GLN 55 NE2 ) 2.6925 ( PROT GLN 55 HE21 ) 2.6925 ( PROT GLN 55 HE22 ) 2.6925 ( PROT GLN 55 C ) 3.3657 ( PROT GLN 55 O ) 3.3657 ( PROT ASP 56 N ) 3.3657 ( PROT ASP 56 H ) 2.6925 ( PROT ASP 56 CA ) 3.3657 ( PROT ASP 56 CB ) 2.6925 ( PROT ASP 56 CG ) 2.6925 ( PROT ASP 56 OD1 ) 2.6925 ( PROT ASP 56 OD2 ) 2.6925 ( PROT ASP 56 C ) 3.3657 ( PROT ASP 56 O ) 3.3657 ( PROT ALA 57 N ) 3.3657 ( PROT ALA 57 H ) 2.6925 ( PROT ALA 57 CA ) 3.3657 ( PROT ALA 57 CB ) 2.6925 ( PROT ALA 57 C ) 3.3657 ( PROT ALA 57 O ) 3.3657 ( PROT ARG 58 N ) 3.3657 ( PROT ARG 58 H ) 2.6925 ( PROT ARG 58 CA ) 3.3657 ( PROT ARG 58 CB ) 2.6925 ( PROT ARG 58 CG ) 2.6925 ( PROT ARG 58 CD ) 2.6925 ( PROT ARG 58 NE ) 2.6925 ( PROT ARG 58 HE ) 2.6925 ( PROT ARG 58 CZ ) 2.6925 ( PROT ARG 58 NH1 ) 2.6925 ( PROT ARG 58 HH11 ) 2.6925 ( PROT ARG 58 HH12 ) 2.6925 ( PROT ARG 58 NH2 ) 2.6925 ( PROT ARG 58 HH21 ) 2.6925 ( PROT ARG 58 HH22 ) 2.6925 ( PROT ARG 58 C ) 3.3657 ( PROT ARG 58 O ) 3.3657 ( PROT PHE 59 N ) 3.3657 ( PROT PHE 59 H ) 2.6925 ( PROT PHE 59 CA ) 3.3657 ( PROT PHE 59 CB ) 2.6925 ( PROT PHE 59 CG ) 2.6925 ( PROT PHE 59 CD1 ) 2.6925 ( PROT PHE 59 CD2 ) 2.6925 ( PROT PHE 59 CE1 ) 2.6925 ( PROT PHE 59 CE2 ) 2.6925 ( PROT PHE 59 CZ ) 2.6925 ( PROT PHE 59 C ) 3.3657 ( PROT PHE 59 O ) 3.3657 ( PROT TYR 60 N ) 3.3657 ( PROT TYR 60 H ) 2.6925 ( PROT TYR 60 CA ) 3.3657 ( PROT TYR 60 CB ) 2.6925 ( PROT TYR 60 CG ) 2.6925 ( PROT TYR 60 CD1 ) 2.6925 ( PROT TYR 60 CE1 ) 2.6925 ( PROT TYR 60 CD2 ) 2.6925 ( PROT TYR 60 CE2 ) 2.6925 ( PROT TYR 60 CZ ) 2.6925 ( PROT TYR 60 OH ) 2.6925 ( PROT TYR 60 HH ) 2.6925 ( PROT TYR 60 C ) 3.3657 ( PROT TYR 60 O ) 3.3657 ( PROT ALA 61 N ) 3.3657 ( PROT ALA 61 H ) 2.6925 ( PROT ALA 61 CA ) 3.3657 ( PROT ALA 61 CB ) 2.6925 ( PROT ALA 61 C ) 3.3657 ( PROT ALA 61 O ) 3.3657 ( PROT LEU 62 N ) 3.3657 ( PROT LEU 62 H ) 2.6925 ( PROT LEU 62 CA ) 3.3657 ( PROT LEU 62 CB ) 2.6925 ( PROT LEU 62 CG ) 2.6925 ( PROT LEU 62 CD1 ) 2.6925 ( PROT LEU 62 CD2 ) 2.6925 ( PROT LEU 62 C ) 3.3657 ( PROT LEU 62 O ) 3.3657 ( PROT SER 63 N ) 3.3657 ( PROT SER 63 H ) 2.6925 ( PROT SER 63 CA ) 3.3657 ( PROT SER 63 CB ) 2.6925 ( PROT SER 63 OG ) 2.6925 ( PROT SER 63 HG ) 2.6925 ( PROT SER 63 C ) 3.3657 ( PROT SER 63 O ) 3.3657 ( PROT ALA 64 N ) 3.3657 ( PROT ALA 64 H ) 2.6925 ( PROT ALA 64 CA ) 3.3657 ( PROT ALA 64 CB ) 2.6925 ( PROT ALA 64 C ) 3.3657 ( PROT ALA 64 O ) 3.3657 ( PROT SER 65 N ) 3.3657 ( PROT SER 65 H ) 2.6925 ( PROT SER 65 CA ) 3.3657 ( PROT SER 65 CB ) 2.6925 ( PROT SER 65 OG ) 2.6925 ( PROT SER 65 HG ) 2.6925 ( PROT SER 65 C ) 3.3657 ( PROT SER 65 O ) 3.3657 ( PROT PHE 66 N ) 3.3657 ( PROT PHE 66 H ) 2.6925 ( PROT PHE 66 CA ) 3.3657 ( PROT PHE 66 CB ) 2.6925 ( PROT PHE 66 CG ) 2.6925 ( PROT PHE 66 CD1 ) 2.6925 ( PROT PHE 66 CD2 ) 2.6925 ( PROT PHE 66 CE1 ) 2.6925 ( PROT PHE 66 CE2 ) 2.6925 ( PROT PHE 66 CZ ) 2.6925 ( PROT PHE 66 C ) 3.3657 ( PROT PHE 66 O ) 3.3657 ( PROT GLU 67 N ) 3.3657 ( PROT GLU 67 H ) 2.6925 ( PROT GLU 67 CA ) 3.3657 ( PROT GLU 67 CB ) 2.6925 ( PROT GLU 67 CG ) 2.6925 ( PROT GLU 67 CD ) 2.6925 ( PROT GLU 67 OE1 ) 2.6925 ( PROT GLU 67 OE2 ) 2.6925 ( PROT GLU 67 C ) 3.3657 ( PROT GLU 67 O ) 3.3657 ( PROT PRO 68 N ) 3.3657 ( PROT PRO 68 CD ) 2.6925 ( PROT PRO 68 CA ) 3.3657 ( PROT PRO 68 CB ) 2.6925 ( PROT PRO 68 CG ) 2.6925 ( PROT PRO 68 C ) 3.3657 ( PROT PRO 68 O ) 3.3657 ( PROT PHE 69 N ) 3.3657 ( PROT PHE 69 H ) 2.6925 ( PROT PHE 69 CA ) 3.3657 ( PROT PHE 69 CB ) 2.6925 ( PROT PHE 69 CG ) 2.6925 ( PROT PHE 69 CD1 ) 2.6925 ( PROT PHE 69 CD2 ) 2.6925 ( PROT PHE 69 CE1 ) 2.6925 ( PROT PHE 69 CE2 ) 2.6925 ( PROT PHE 69 CZ ) 2.6925 ( PROT PHE 69 C ) 3.3657 ( PROT PHE 69 O ) 3.3657 ( PROT SER 70 N ) 3.3657 ( PROT SER 70 H ) 2.6925 ( PROT SER 70 CA ) 3.3657 ( PROT SER 70 CB ) 2.6925 ( PROT SER 70 OG ) 2.6925 ( PROT SER 70 HG ) 2.6925 ( PROT SER 70 C ) 3.3657 ( PROT SER 70 O ) 3.3657 ( PROT ASN 71 N ) 3.3657 ( PROT ASN 71 H ) 2.6925 ( PROT ASN 71 CA ) 3.3657 ( PROT ASN 71 CB ) 2.6925 ( PROT ASN 71 CG ) 2.6925 ( PROT ASN 71 OD1 ) 2.6925 ( PROT ASN 71 ND2 ) 2.6925 ( PROT ASN 71 HD21 ) 2.6925 ( PROT ASN 71 HD22 ) 2.6925 ( PROT ASN 71 C ) 3.3657 ( PROT ASN 71 O ) 3.3657 ( PROT LYS 72 N ) 3.3657 ( PROT LYS 72 H ) 2.6925 ( PROT LYS 72 CA ) 3.3657 ( PROT LYS 72 CB ) 2.6925 ( PROT LYS 72 CG ) 2.6925 ( PROT LYS 72 CD ) 2.6925 ( PROT LYS 72 CE ) 2.6925 ( PROT LYS 72 NZ ) 2.6925 ( PROT LYS 72 HZ1 ) 2.6925 ( PROT LYS 72 HZ2 ) 2.6925 ( PROT LYS 72 HZ3 ) 2.6925 ( PROT LYS 72 C ) 3.3657 ( PROT LYS 72 O ) 3.3657 ( PROT GLY 73 N ) 3.3657 ( PROT GLY 73 H ) 2.6925 ( PROT GLY 73 CA ) 3.3657 ( PROT GLY 73 C ) 3.3657 ( PROT GLY 73 O ) 3.3657 ( PROT GLN 74 N ) 3.3657 ( PROT GLN 74 H ) 2.6925 ( PROT GLN 74 CA ) 3.3657 ( PROT GLN 74 CB ) 2.6925 ( PROT GLN 74 CG ) 2.6925 ( PROT GLN 74 CD ) 2.6925 ( PROT GLN 74 OE1 ) 2.6925 ( PROT GLN 74 NE2 ) 2.6925 ( PROT GLN 74 HE21 ) 2.6925 ( PROT GLN 74 HE22 ) 2.6925 ( PROT GLN 74 C ) 3.3657 ( PROT GLN 74 O ) 3.3657 ( PROT THR 75 N ) 3.3657 ( PROT THR 75 H ) 2.6925 ( PROT THR 75 CA ) 3.3657 ( PROT THR 75 CB ) 2.6925 ( PROT THR 75 OG1 ) 2.6925 ( PROT THR 75 HG1 ) 2.6925 ( PROT THR 75 CG2 ) 2.6925 ( PROT THR 75 C ) 3.3657 ( PROT THR 75 O ) 3.3657 ( PROT LEU 76 N ) 3.3657 ( PROT LEU 76 H ) 2.6925 ( PROT LEU 76 CA ) 3.3657 ( PROT LEU 76 CB ) 2.6925 ( PROT LEU 76 CG ) 2.6925 ( PROT LEU 76 CD1 ) 2.6925 ( PROT LEU 76 CD2 ) 2.6925 ( PROT LEU 76 C ) 3.3657 ( PROT LEU 76 O ) 3.3657 ( PROT VAL 77 N ) 3.3657 ( PROT VAL 77 H ) 2.6925 ( PROT VAL 77 CA ) 3.3657 ( PROT VAL 77 CB ) 2.6925 ( PROT VAL 77 CG1 ) 2.6925 ( PROT VAL 77 CG2 ) 2.6925 ( PROT VAL 77 C ) 3.3657 ( PROT VAL 77 O ) 3.3657 ( PROT VAL 78 N ) 3.3657 ( PROT VAL 78 H ) 2.6925 ( PROT VAL 78 CA ) 3.3657 ( PROT VAL 78 CB ) 2.6925 ( PROT VAL 78 CG1 ) 2.6925 ( PROT VAL 78 CG2 ) 2.6925 ( PROT VAL 78 C ) 3.3657 ( PROT VAL 78 O ) 3.3657 ( PROT GLN 79 N ) 3.3657 ( PROT GLN 79 H ) 2.6925 ( PROT GLN 79 CA ) 3.3657 ( PROT GLN 79 CB ) 2.6925 ( PROT GLN 79 CG ) 2.6925 ( PROT GLN 79 CD ) 2.6925 ( PROT GLN 79 OE1 ) 2.6925 ( PROT GLN 79 NE2 ) 2.6925 ( PROT GLN 79 HE21 ) 2.6925 ( PROT GLN 79 HE22 ) 2.6925 ( PROT GLN 79 C ) 3.3657 ( PROT GLN 79 O ) 3.3657 ( PROT PHE 80 N ) 3.3657 ( PROT PHE 80 H ) 2.6925 ( PROT PHE 80 CA ) 3.3657 ( PROT PHE 80 CB ) 2.6925 ( PROT PHE 80 CG ) 2.6925 ( PROT PHE 80 CD1 ) 2.6925 ( PROT PHE 80 CD2 ) 2.6925 ( PROT PHE 80 CE1 ) 2.6925 ( PROT PHE 80 CE2 ) 2.6925 ( PROT PHE 80 CZ ) 2.6925 ( PROT PHE 80 C ) 3.3657 ( PROT PHE 80 O ) 3.3657 ( PROT THR 81 N ) 3.3657 ( PROT THR 81 H ) 2.6925 ( PROT THR 81 CA ) 3.3657 ( PROT THR 81 CB ) 2.6925 ( PROT THR 81 OG1 ) 2.6925 ( PROT THR 81 HG1 ) 2.6925 ( PROT THR 81 CG2 ) 2.6925 ( PROT THR 81 C ) 3.3657 ( PROT THR 81 O ) 3.3657 ( PROT VAL 82 N ) 3.3657 ( PROT VAL 82 H ) 2.6925 ( PROT VAL 82 CA ) 3.3657 ( PROT VAL 82 CB ) 2.6925 ( PROT VAL 82 CG1 ) 2.6925 ( PROT VAL 82 CG2 ) 2.6925 ( PROT VAL 82 C ) 3.3657 ( PROT VAL 82 O ) 3.3657 ( PROT LYS 83 N ) 3.3657 ( PROT LYS 83 H ) 2.6925 ( PROT LYS 83 CA ) 3.3657 ( PROT LYS 83 CB ) 2.6925 ( PROT LYS 83 CG ) 2.6925 ( PROT LYS 83 CD ) 2.6925 ( PROT LYS 83 CE ) 2.6925 ( PROT LYS 83 NZ ) 2.6925 ( PROT LYS 83 HZ1 ) 2.6925 ( PROT LYS 83 HZ2 ) 2.6925 ( PROT LYS 83 HZ3 ) 2.6925 ( PROT LYS 83 C ) 3.3657 ( PROT LYS 83 O ) 3.3657 ( PROT HIS 84 N ) 3.3657 ( PROT HIS 84 H ) 2.6925 ( PROT HIS 84 CA ) 3.3657 ( PROT HIS 84 CB ) 2.6925 ( PROT HIS 84 CG ) 2.6925 ( PROT HIS 84 ND1 ) 2.6925 ( PROT HIS 84 HD1 ) 2.6925 ( PROT HIS 84 CD2 ) 2.6925 ( PROT HIS 84 NE2 ) 2.6925 ( PROT HIS 84 CE1 ) 2.6925 ( PROT HIS 84 C ) 3.3657 ( PROT HIS 84 O ) 3.3657 ( PROT GLU 85 N ) 3.3657 ( PROT GLU 85 H ) 2.6925 ( PROT GLU 85 CA ) 3.3657 ( PROT GLU 85 CB ) 2.6925 ( PROT GLU 85 CG ) 2.6925 ( PROT GLU 85 CD ) 2.6925 ( PROT GLU 85 OE1 ) 2.6925 ( PROT GLU 85 OE2 ) 2.6925 ( PROT GLU 85 C ) 3.3657 ( PROT GLU 85 O ) 3.3657 ( PROT GLN 86 N ) 3.3657 ( PROT GLN 86 H ) 2.6925 ( PROT GLN 86 CA ) 3.3657 ( PROT GLN 86 CB ) 2.6925 ( PROT GLN 86 CG ) 2.6925 ( PROT GLN 86 CD ) 2.6925 ( PROT GLN 86 OE1 ) 2.6925 ( PROT GLN 86 NE2 ) 2.6925 ( PROT GLN 86 HE21 ) 2.6925 ( PROT GLN 86 HE22 ) 2.6925 ( PROT GLN 86 C ) 3.3657 ( PROT GLN 86 O ) 3.3657 ( PROT ASN 87 N ) 3.3657 ( PROT ASN 87 H ) 2.6925 ( PROT ASN 87 CA ) 3.3657 ( PROT ASN 87 CB ) 2.6925 ( PROT ASN 87 CG ) 2.6925 ( PROT ASN 87 OD1 ) 2.6925 ( PROT ASN 87 ND2 ) 2.6925 ( PROT ASN 87 HD21 ) 2.6925 ( PROT ASN 87 HD22 ) 2.6925 ( PROT ASN 87 C ) 3.3657 ( PROT ASN 87 O ) 3.3657 ( PROT ILE 88 N ) 3.3657 ( PROT ILE 88 H ) 2.6925 ( PROT ILE 88 CA ) 3.3657 ( PROT ILE 88 CB ) 2.6925 ( PROT ILE 88 CG2 ) 2.6925 ( PROT ILE 88 CG1 ) 2.6925 ( PROT ILE 88 CD ) 2.6925 ( PROT ILE 88 C ) 3.3657 ( PROT ILE 88 O ) 3.3657 ( PROT ASP 89 N ) 3.3657 ( PROT ASP 89 H ) 2.6925 ( PROT ASP 89 CA ) 3.3657 ( PROT ASP 89 CB ) 2.6925 ( PROT ASP 89 CG ) 2.6925 ( PROT ASP 89 OD1 ) 2.6925 ( PROT ASP 89 OD2 ) 2.6925 ( PROT ASP 89 C ) 3.3657 ( PROT ASP 89 O ) 3.3657 ( PROT CYS 90 N ) 3.3657 ( PROT CYS 90 H ) 2.6925 ( PROT CYS 90 CA ) 3.3657 ( PROT CYS 90 CB ) 2.6925 ( PROT CYS 90 SG ) 2.6925 ( PROT CYS 90 C ) 3.3657 ( PROT CYS 90 O ) 3.3657 ( PROT GLY 91 N ) 3.3657 ( PROT GLY 91 H ) 2.6925 ( PROT GLY 91 CA ) 3.3657 ( PROT GLY 91 C ) 3.3657 ( PROT GLY 91 O ) 3.3657 ( PROT GLY 92 N ) 3.3657 ( PROT GLY 92 H ) 2.6925 ( PROT GLY 92 CA ) 3.3657 ( PROT GLY 92 C ) 3.3657 ( PROT GLY 92 O ) 3.3657 ( PROT GLY 93 N ) 3.3657 ( PROT GLY 93 H ) 2.6925 ( PROT GLY 93 CA ) 3.3657 ( PROT GLY 93 C ) 3.3657 ( PROT GLY 93 O ) 3.3657 ( PROT TYR 94 N ) 3.3657 ( PROT TYR 94 H ) 2.6925 ( PROT TYR 94 CA ) 3.3657 ( PROT TYR 94 CB ) 2.6925 ( PROT TYR 94 CG ) 2.6925 ( PROT TYR 94 CD1 ) 2.6925 ( PROT TYR 94 CE1 ) 2.6925 ( PROT TYR 94 CD2 ) 2.6925 ( PROT TYR 94 CE2 ) 2.6925 ( PROT TYR 94 CZ ) 2.6925 ( PROT TYR 94 OH ) 2.6925 ( PROT TYR 94 HH ) 2.6925 ( PROT TYR 94 C ) 3.3657 ( PROT TYR 94 O ) 3.3657 ( PROT VAL 95 N ) 3.3657 ( PROT VAL 95 H ) 2.6925 ( PROT VAL 95 CA ) 3.3657 ( PROT VAL 95 CB ) 2.6925 ( PROT VAL 95 CG1 ) 2.6925 ( PROT VAL 95 CG2 ) 2.6925 ( PROT VAL 95 C ) 3.3657 ( PROT VAL 95 O ) 3.3657 ( PROT LYS 96 N ) 3.3657 ( PROT LYS 96 H ) 2.6925 ( PROT LYS 96 CA ) 3.3657 ( PROT LYS 96 CB ) 2.6925 ( PROT LYS 96 CG ) 2.6925 ( PROT LYS 96 CD ) 2.6925 ( PROT LYS 96 CE ) 2.6925 ( PROT LYS 96 NZ ) 2.6925 ( PROT LYS 96 HZ1 ) 2.6925 ( PROT LYS 96 HZ2 ) 2.6925 ( PROT LYS 96 HZ3 ) 2.6925 ( PROT LYS 96 C ) 3.3657 ( PROT LYS 96 O ) 3.3657 ( PROT LEU 97 N ) 3.3657 ( PROT LEU 97 H ) 2.6925 ( PROT LEU 97 CA ) 3.3657 ( PROT LEU 97 CB ) 2.6925 ( PROT LEU 97 CG ) 2.6925 ( PROT LEU 97 CD1 ) 2.6925 ( PROT LEU 97 CD2 ) 2.6925 ( PROT LEU 97 C ) 3.3657 ( PROT LEU 97 O ) 3.3657 ( PROT PHE 98 N ) 3.3657 ( PROT PHE 98 H ) 2.6925 ( PROT PHE 98 CA ) 3.3657 ( PROT PHE 98 CB ) 2.6925 ( PROT PHE 98 CG ) 2.6925 ( PROT PHE 98 CD1 ) 2.6925 ( PROT PHE 98 CD2 ) 2.6925 ( PROT PHE 98 CE1 ) 2.6925 ( PROT PHE 98 CE2 ) 2.6925 ( PROT PHE 98 CZ ) 2.6925 ( PROT PHE 98 C ) 3.3657 ( PROT PHE 98 O ) 3.3657 ( PROT PRO 99 N ) 3.3657 ( PROT PRO 99 CD ) 2.6925 ( PROT PRO 99 CA ) 3.3657 ( PROT PRO 99 CB ) 2.6925 ( PROT PRO 99 CG ) 2.6925 ( PROT PRO 99 C ) 3.3657 ( PROT PRO 99 O ) 3.3657 ( PROT ASN 100 N ) 3.3657 ( PROT ASN 100 H ) 2.6925 ( PROT ASN 100 CA ) 3.3657 ( PROT ASN 100 CB ) 2.6925 ( PROT ASN 100 CG ) 2.6925 ( PROT ASN 100 OD1 ) 2.6925 ( PROT ASN 100 ND2 ) 2.6925 ( PROT ASN 100 HD21 ) 2.6925 ( PROT ASN 100 HD22 ) 2.6925 ( PROT ASN 100 C ) 3.3657 ( PROT ASN 100 O ) 3.3657 ( PROT SER 101 N ) 3.3657 ( PROT SER 101 H ) 2.6925 ( PROT SER 101 CA ) 3.3657 ( PROT SER 101 CB ) 2.6925 ( PROT SER 101 OG ) 2.6925 ( PROT SER 101 HG ) 2.6925 ( PROT SER 101 C ) 3.3657 ( PROT SER 101 O ) 3.3657 ( PROT LEU 102 N ) 3.3657 ( PROT LEU 102 H ) 2.6925 ( PROT LEU 102 CA ) 3.3657 ( PROT LEU 102 CB ) 2.6925 ( PROT LEU 102 CG ) 2.6925 ( PROT LEU 102 CD1 ) 2.6925 ( PROT LEU 102 CD2 ) 2.6925 ( PROT LEU 102 C ) 3.3657 ( PROT LEU 102 O ) 3.3657 ( PROT ASP 103 N ) 3.3657 ( PROT ASP 103 H ) 2.6925 ( PROT ASP 103 CA ) 3.3657 ( PROT ASP 103 CB ) 2.6925 ( PROT ASP 103 CG ) 2.6925 ( PROT ASP 103 OD1 ) 2.6925 ( PROT ASP 103 OD2 ) 2.6925 ( PROT ASP 103 C ) 3.3657 ( PROT ASP 103 O ) 3.3657 ( PROT GLN 104 N ) 3.3657 ( PROT GLN 104 H ) 2.6925 ( PROT GLN 104 CA ) 3.3657 ( PROT GLN 104 CB ) 2.6925 ( PROT GLN 104 CG ) 2.6925 ( PROT GLN 104 CD ) 2.6925 ( PROT GLN 104 OE1 ) 2.6925 ( PROT GLN 104 NE2 ) 2.6925 ( PROT GLN 104 HE21 ) 2.6925 ( PROT GLN 104 HE22 ) 2.6925 ( PROT GLN 104 C ) 3.3657 ( PROT GLN 104 O ) 3.3657 ( PROT THR 105 N ) 3.3657 ( PROT THR 105 H ) 2.6925 ( PROT THR 105 CA ) 3.3657 ( PROT THR 105 CB ) 2.6925 ( PROT THR 105 OG1 ) 2.6925 ( PROT THR 105 HG1 ) 2.6925 ( PROT THR 105 CG2 ) 2.6925 ( PROT THR 105 C ) 3.3657 ( PROT THR 105 O ) 3.3657 ( PROT ASP 106 N ) 3.3657 ( PROT ASP 106 H ) 2.6925 ( PROT ASP 106 CA ) 3.3657 ( PROT ASP 106 CB ) 2.6925 ( PROT ASP 106 CG ) 2.6925 ( PROT ASP 106 OD1 ) 2.6925 ( PROT ASP 106 OD2 ) 2.6925 ( PROT ASP 106 C ) 3.3657 ( PROT ASP 106 O ) 3.3657 ( PROT MET 107 N ) 3.3657 ( PROT MET 107 H ) 2.6925 ( PROT MET 107 CA ) 3.3657 ( PROT MET 107 CB ) 2.6925 ( PROT MET 107 CG ) 2.6925 ( PROT MET 107 SD ) 2.6925 ( PROT MET 107 CE ) 2.6925 ( PROT MET 107 C ) 3.3657 ( PROT MET 107 O ) 3.3657 ( PROT HIS 108 N ) 3.3657 ( PROT HIS 108 H ) 2.6925 ( PROT HIS 108 CA ) 3.3657 ( PROT HIS 108 CB ) 2.6925 ( PROT HIS 108 CG ) 2.6925 ( PROT HIS 108 ND1 ) 2.6925 ( PROT HIS 108 HD1 ) 2.6925 ( PROT HIS 108 CD2 ) 2.6925 ( PROT HIS 108 NE2 ) 2.6925 ( PROT HIS 108 CE1 ) 2.6925 ( PROT HIS 108 C ) 3.3657 ( PROT HIS 108 O ) 3.3657 ( PROT GLY 109 N ) 3.3657 ( PROT GLY 109 H ) 2.6925 ( PROT GLY 109 CA ) 3.3657 ( PROT GLY 109 C ) 3.3657 ( PROT GLY 109 O ) 3.3657 ( PROT ASP 110 N ) 3.3657 ( PROT ASP 110 H ) 2.6925 ( PROT ASP 110 CA ) 3.3657 ( PROT ASP 110 CB ) 2.6925 ( PROT ASP 110 CG ) 2.6925 ( PROT ASP 110 OD1 ) 2.6925 ( PROT ASP 110 OD2 ) 2.6925 ( PROT ASP 110 C ) 3.3657 ( PROT ASP 110 O ) 3.3657 ( PROT SER 111 N ) 3.3657 ( PROT SER 111 H ) 2.6925 ( PROT SER 111 CA ) 3.3657 ( PROT SER 111 CB ) 2.6925 ( PROT SER 111 OG ) 2.6925 ( PROT SER 111 HG ) 2.6925 ( PROT SER 111 C ) 3.3657 ( PROT SER 111 O ) 3.3657 ( PROT GLU 112 N ) 3.3657 ( PROT GLU 112 H ) 2.6925 ( PROT GLU 112 CA ) 3.3657 ( PROT GLU 112 CB ) 2.6925 ( PROT GLU 112 CG ) 2.6925 ( PROT GLU 112 CD ) 2.6925 ( PROT GLU 112 OE1 ) 2.6925 ( PROT GLU 112 OE2 ) 2.6925 ( PROT GLU 112 C ) 3.3657 ( PROT GLU 112 O ) 3.3657 ( PROT TYR 113 N ) 3.3657 ( PROT TYR 113 H ) 2.6925 ( PROT TYR 113 CA ) 3.3657 ( PROT TYR 113 CB ) 2.6925 ( PROT TYR 113 CG ) 2.6925 ( PROT TYR 113 CD1 ) 2.6925 ( PROT TYR 113 CE1 ) 2.6925 ( PROT TYR 113 CD2 ) 2.6925 ( PROT TYR 113 CE2 ) 2.6925 ( PROT TYR 113 CZ ) 2.6925 ( PROT TYR 113 OH ) 2.6925 ( PROT TYR 113 HH ) 2.6925 ( PROT TYR 113 C ) 3.3657 ( PROT TYR 113 O ) 3.3657 ( PROT ASN 114 N ) 3.3657 ( PROT ASN 114 H ) 2.6925 ( PROT ASN 114 CA ) 3.3657 ( PROT ASN 114 CB ) 2.6925 ( PROT ASN 114 CG ) 2.6925 ( PROT ASN 114 OD1 ) 2.6925 ( PROT ASN 114 ND2 ) 2.6925 ( PROT ASN 114 HD21 ) 2.6925 ( PROT ASN 114 HD22 ) 2.6925 ( PROT ASN 114 C ) 3.3657 ( PROT ASN 114 O ) 3.3657 ( PROT ILE 115 N ) 3.3657 ( PROT ILE 115 H ) 2.6925 ( PROT ILE 115 CA ) 3.3657 ( PROT ILE 115 CB ) 2.6925 ( PROT ILE 115 CG2 ) 2.6925 ( PROT ILE 115 CG1 ) 2.6925 ( PROT ILE 115 CD ) 2.6925 ( PROT ILE 115 C ) 3.3657 ( PROT ILE 115 O ) 3.3657 ( PROT MET 116 N ) 3.3657 ( PROT MET 116 H ) 2.6925 ( PROT MET 116 CA ) 3.3657 ( PROT MET 116 CB ) 2.6925 ( PROT MET 116 CG ) 2.6925 ( PROT MET 116 SD ) 2.6925 ( PROT MET 116 CE ) 2.6925 ( PROT MET 116 C ) 3.3657 ( PROT MET 116 O ) 3.3657 ( PROT PHE 117 N ) 3.3657 ( PROT PHE 117 H ) 2.6925 ( PROT PHE 117 CA ) 3.3657 ( PROT PHE 117 CB ) 2.6925 ( PROT PHE 117 CG ) 2.6925 ( PROT PHE 117 CD1 ) 2.6925 ( PROT PHE 117 CD2 ) 2.6925 ( PROT PHE 117 CE1 ) 2.6925 ( PROT PHE 117 CE2 ) 2.6925 ( PROT PHE 117 CZ ) 2.6925 ( PROT PHE 117 C ) 3.3657 ( PROT PHE 117 O ) 3.3657 ( PROT GLY 118 N ) 3.3657 ( PROT GLY 118 H ) 2.6925 ( PROT GLY 118 CA ) 3.3657 ( PROT GLY 118 C ) 3.3657 ( PROT GLY 118 O ) 3.3657 ( PROT PRO 119 N ) 3.3657 ( PROT PRO 119 CD ) 2.6925 ( PROT PRO 119 CA ) 3.3657 ( PROT PRO 119 CB ) 2.6925 ( PROT PRO 119 CG ) 2.6925 ( PROT PRO 119 C ) 3.3657 ( PROT PRO 119 O ) 3.3657 ( PROT ASP 120 N ) 3.3657 ( PROT ASP 120 H ) 2.6925 ( PROT ASP 120 CA ) 3.3657 ( PROT ASP 120 CB ) 2.6925 ( PROT ASP 120 CG ) 2.6925 ( PROT ASP 120 OD1 ) 2.6925 ( PROT ASP 120 OD2 ) 2.6925 ( PROT ASP 120 C ) 3.3657 ( PROT ASP 120 O ) 3.3657 ( PROT ILE 121 N ) 3.3657 ( PROT ILE 121 H ) 2.6925 ( PROT ILE 121 CA ) 3.3657 ( PROT ILE 121 CB ) 2.6925 ( PROT ILE 121 CG2 ) 2.6925 ( PROT ILE 121 CG1 ) 2.6925 ( PROT ILE 121 CD ) 2.6925 ( PROT ILE 121 C ) 3.3657 ( PROT ILE 121 O ) 3.3657 ( PROT CYS 122 N ) 3.3657 ( PROT CYS 122 H ) 2.6925 ( PROT CYS 122 CA ) 3.3657 ( PROT CYS 122 CB ) 2.6925 ( PROT CYS 122 SG ) 2.6925 ( PROT CYS 122 C ) 3.3657 ( PROT CYS 122 O ) 3.3657 ( PROT GLY 123 N ) 3.3657 ( PROT GLY 123 H ) 2.6925 ( PROT GLY 123 CA ) 3.3657 ( PROT GLY 123 C ) 3.3657 ( PROT GLY 123 O ) 3.3657 ( PROT PRO 124 N ) 3.3657 ( PROT PRO 124 CD ) 2.6925 ( PROT PRO 124 CA ) 3.3657 ( PROT PRO 124 CB ) 2.6925 ( PROT PRO 124 CG ) 2.6925 ( PROT PRO 124 C ) 3.3657 ( PROT PRO 124 O ) 3.3657 ( PROT GLY 125 N ) 3.3657 ( PROT GLY 125 H ) 2.6925 ( PROT GLY 125 CA ) 3.3657 ( PROT GLY 125 C ) 3.3657 ( PROT GLY 125 O ) 3.3657 ( PROT THR 126 N ) 3.3657 ( PROT THR 126 H ) 2.6925 ( PROT THR 126 CA ) 3.3657 ( PROT THR 126 CB ) 2.6925 ( PROT THR 126 OG1 ) 2.6925 ( PROT THR 126 HG1 ) 2.6925 ( PROT THR 126 CG2 ) 2.6925 ( PROT THR 126 C ) 3.3657 ( PROT THR 126 O ) 3.3657 ( PROT LYS 127 N ) 3.3657 ( PROT LYS 127 H ) 2.6925 ( PROT LYS 127 CA ) 3.3657 ( PROT LYS 127 CB ) 2.6925 ( PROT LYS 127 CG ) 2.6925 ( PROT LYS 127 CD ) 2.6925 ( PROT LYS 127 CE ) 2.6925 ( PROT LYS 127 NZ ) 2.6925 ( PROT LYS 127 HZ1 ) 2.6925 ( PROT LYS 127 HZ2 ) 2.6925 ( PROT LYS 127 HZ3 ) 2.6925 ( PROT LYS 127 C ) 3.3657 ( PROT LYS 127 O ) 3.3657 ( PROT LYS 128 N ) 3.3657 ( PROT LYS 128 H ) 2.6925 ( PROT LYS 128 CA ) 3.3657 ( PROT LYS 128 CB ) 2.6925 ( PROT LYS 128 CG ) 2.6925 ( PROT LYS 128 CD ) 2.6925 ( PROT LYS 128 CE ) 2.6925 ( PROT LYS 128 NZ ) 2.6925 ( PROT LYS 128 HZ1 ) 2.6925 ( PROT LYS 128 HZ2 ) 2.6925 ( PROT LYS 128 HZ3 ) 2.6925 ( PROT LYS 128 C ) 3.3657 ( PROT LYS 128 O ) 3.3657 ( PROT VAL 129 N ) 3.3657 ( PROT VAL 129 H ) 2.6925 ( PROT VAL 129 CA ) 3.3657 ( PROT VAL 129 CB ) 2.6925 ( PROT VAL 129 CG1 ) 2.6925 ( PROT VAL 129 CG2 ) 2.6925 ( PROT VAL 129 C ) 3.3657 ( PROT VAL 129 O ) 3.3657 ( PROT HIS 130 N ) 3.3657 ( PROT HIS 130 H ) 2.6925 ( PROT HIS 130 CA ) 3.3657 ( PROT HIS 130 CB ) 2.6925 ( PROT HIS 130 CG ) 2.6925 ( PROT HIS 130 ND1 ) 2.6925 ( PROT HIS 130 HD1 ) 2.6925 ( PROT HIS 130 CD2 ) 2.6925 ( PROT HIS 130 NE2 ) 2.6925 ( PROT HIS 130 CE1 ) 2.6925 ( PROT HIS 130 C ) 3.3657 ( PROT HIS 130 O ) 3.3657 ( PROT VAL 131 N ) 3.3657 ( PROT VAL 131 H ) 2.6925 ( PROT VAL 131 CA ) 3.3657 ( PROT VAL 131 CB ) 2.6925 ( PROT VAL 131 CG1 ) 2.6925 ( PROT VAL 131 CG2 ) 2.6925 ( PROT VAL 131 C ) 3.3657 ( PROT VAL 131 O ) 3.3657 ( PROT ILE 132 N ) 3.3657 ( PROT ILE 132 H ) 2.6925 ( PROT ILE 132 CA ) 3.3657 ( PROT ILE 132 CB ) 2.6925 ( PROT ILE 132 CG2 ) 2.6925 ( PROT ILE 132 CG1 ) 2.6925 ( PROT ILE 132 CD ) 2.6925 ( PROT ILE 132 C ) 3.3657 ( PROT ILE 132 O ) 3.3657 ( PROT PHE 133 N ) 3.3657 ( PROT PHE 133 H ) 2.6925 ( PROT PHE 133 CA ) 3.3657 ( PROT PHE 133 CB ) 2.6925 ( PROT PHE 133 CG ) 2.6925 ( PROT PHE 133 CD1 ) 2.6925 ( PROT PHE 133 CD2 ) 2.6925 ( PROT PHE 133 CE1 ) 2.6925 ( PROT PHE 133 CE2 ) 2.6925 ( PROT PHE 133 CZ ) 2.6925 ( PROT PHE 133 C ) 3.3657 ( PROT PHE 133 O ) 3.3657 ( PROT ASN 134 N ) 3.3657 ( PROT ASN 134 H ) 2.6925 ( PROT ASN 134 CA ) 3.3657 ( PROT ASN 134 CB ) 2.6925 ( PROT ASN 134 CG ) 2.6925 ( PROT ASN 134 OD1 ) 2.6925 ( PROT ASN 134 ND2 ) 2.6925 ( PROT ASN 134 HD21 ) 2.6925 ( PROT ASN 134 HD22 ) 2.6925 ( PROT ASN 134 C ) 3.3657 ( PROT ASN 134 O ) 3.3657 ( PROT TYR 135 N ) 3.3657 ( PROT TYR 135 H ) 2.6925 ( PROT TYR 135 CA ) 3.3657 ( PROT TYR 135 CB ) 2.6925 ( PROT TYR 135 CG ) 2.6925 ( PROT TYR 135 CD1 ) 2.6925 ( PROT TYR 135 CE1 ) 2.6925 ( PROT TYR 135 CD2 ) 2.6925 ( PROT TYR 135 CE2 ) 2.6925 ( PROT TYR 135 CZ ) 2.6925 ( PROT TYR 135 OH ) 2.6925 ( PROT TYR 135 HH ) 2.6925 ( PROT TYR 135 C ) 3.3657 ( PROT TYR 135 O ) 3.3657 ( PROT LYS 136 N ) 3.3657 ( PROT LYS 136 H ) 2.6925 ( PROT LYS 136 CA ) 3.3657 ( PROT LYS 136 CB ) 2.6925 ( PROT LYS 136 CG ) 2.6925 ( PROT LYS 136 CD ) 2.6925 ( PROT LYS 136 CE ) 2.6925 ( PROT LYS 136 NZ ) 2.6925 ( PROT LYS 136 HZ1 ) 2.6925 ( PROT LYS 136 HZ2 ) 2.6925 ( PROT LYS 136 HZ3 ) 2.6925 ( PROT LYS 136 C ) 3.3657 ( PROT LYS 136 O ) 3.3657 ( PROT GLY 137 N ) 3.3657 ( PROT GLY 137 H ) 2.6925 ( PROT GLY 137 CA ) 3.3657 ( PROT GLY 137 C ) 3.3657 ( PROT GLY 137 O ) 3.3657 ( PROT LYS 138 N ) 3.3657 ( PROT LYS 138 H ) 2.6925 ( PROT LYS 138 CA ) 3.3657 ( PROT LYS 138 CB ) 2.6925 ( PROT LYS 138 CG ) 2.6925 ( PROT LYS 138 CD ) 2.6925 ( PROT LYS 138 CE ) 2.6925 ( PROT LYS 138 NZ ) 2.6925 ( PROT LYS 138 HZ1 ) 2.6925 ( PROT LYS 138 HZ2 ) 2.6925 ( PROT LYS 138 HZ3 ) 2.6925 ( PROT LYS 138 C ) 3.3657 ( PROT LYS 138 O ) 3.3657 ( PROT ASN 139 N ) 3.3657 ( PROT ASN 139 H ) 2.6925 ( PROT ASN 139 CA ) 3.3657 ( PROT ASN 139 CB ) 2.6925 ( PROT ASN 139 CG ) 2.6925 ( PROT ASN 139 OD1 ) 2.6925 ( PROT ASN 139 ND2 ) 2.6925 ( PROT ASN 139 HD21 ) 2.6925 ( PROT ASN 139 HD22 ) 2.6925 ( PROT ASN 139 C ) 3.3657 ( PROT ASN 139 O ) 3.3657 ( PROT VAL 140 N ) 3.3657 ( PROT VAL 140 H ) 2.6925 ( PROT VAL 140 CA ) 3.3657 ( PROT VAL 140 CB ) 2.6925 ( PROT VAL 140 CG1 ) 2.6925 ( PROT VAL 140 CG2 ) 2.6925 ( PROT VAL 140 C ) 3.3657 ( PROT VAL 140 O ) 3.3657 ( PROT LEU 141 N ) 3.3657 ( PROT LEU 141 H ) 2.6925 ( PROT LEU 141 CA ) 3.3657 ( PROT LEU 141 CB ) 2.6925 ( PROT LEU 141 CG ) 2.6925 ( PROT LEU 141 CD1 ) 2.6925 ( PROT LEU 141 CD2 ) 2.6925 ( PROT LEU 141 C ) 3.3657 ( PROT LEU 141 O ) 3.3657 ( PROT ILE 142 N ) 3.3657 ( PROT ILE 142 H ) 2.6925 ( PROT ILE 142 CA ) 3.3657 ( PROT ILE 142 CB ) 2.6925 ( PROT ILE 142 CG2 ) 2.6925 ( PROT ILE 142 CG1 ) 2.6925 ( PROT ILE 142 CD ) 2.6925 ( PROT ILE 142 C ) 3.3657 ( PROT ILE 142 O ) 3.3657 ( PROT ASN 143 N ) 3.3657 ( PROT ASN 143 H ) 2.6925 ( PROT ASN 143 CA ) 3.3657 ( PROT ASN 143 CB ) 2.6925 ( PROT ASN 143 CG ) 2.6925 ( PROT ASN 143 OD1 ) 2.6925 ( PROT ASN 143 ND2 ) 2.6925 ( PROT ASN 143 HD21 ) 2.6925 ( PROT ASN 143 HD22 ) 2.6925 ( PROT ASN 143 C ) 3.3657 ( PROT ASN 143 O ) 3.3657 ( PROT LYS 144 N ) 3.3657 ( PROT LYS 144 H ) 2.6925 ( PROT LYS 144 CA ) 3.3657 ( PROT LYS 144 CB ) 2.6925 ( PROT LYS 144 CG ) 2.6925 ( PROT LYS 144 CD ) 2.6925 ( PROT LYS 144 CE ) 2.6925 ( PROT LYS 144 NZ ) 2.6925 ( PROT LYS 144 HZ1 ) 2.6925 ( PROT LYS 144 HZ2 ) 2.6925 ( PROT LYS 144 HZ3 ) 2.6925 ( PROT LYS 144 C ) 3.3657 ( PROT LYS 144 O ) 3.3657 ( PROT ASP 145 N ) 3.3657 ( PROT ASP 145 H ) 2.6925 ( PROT ASP 145 CA ) 3.3657 ( PROT ASP 145 CB ) 2.6925 ( PROT ASP 145 CG ) 2.6925 ( PROT ASP 145 OD1 ) 2.6925 ( PROT ASP 145 OD2 ) 2.6925 ( PROT ASP 145 C ) 3.3657 ( PROT ASP 145 O ) 3.3657 ( PROT ILE 146 N ) 3.3657 ( PROT ILE 146 H ) 2.6925 ( PROT ILE 146 CA ) 3.3657 ( PROT ILE 146 CB ) 2.6925 ( PROT ILE 146 CG2 ) 2.6925 ( PROT ILE 146 CG1 ) 2.6925 ( PROT ILE 146 CD ) 2.6925 ( PROT ILE 146 C ) 3.3657 ( PROT ILE 146 O ) 3.3657 ( PROT ARG 147 N ) 3.3657 ( PROT ARG 147 H ) 2.6925 ( PROT ARG 147 CA ) 3.3657 ( PROT ARG 147 CB ) 2.6925 ( PROT ARG 147 CG ) 2.6925 ( PROT ARG 147 CD ) 2.6925 ( PROT ARG 147 NE ) 2.6925 ( PROT ARG 147 HE ) 2.6925 ( PROT ARG 147 CZ ) 2.6925 ( PROT ARG 147 NH1 ) 2.6925 ( PROT ARG 147 HH11 ) 2.6925 ( PROT ARG 147 HH12 ) 2.6925 ( PROT ARG 147 NH2 ) 2.6925 ( PROT ARG 147 HH21 ) 2.6925 ( PROT ARG 147 HH22 ) 2.6925 ( PROT ARG 147 C ) 3.3657 ( PROT ARG 147 O ) 3.3657 ( PROT CYS 148 N ) 3.3657 ( PROT CYS 148 H ) 2.6925 ( PROT CYS 148 CA ) 3.3657 ( PROT CYS 148 CB ) 2.6925 ( PROT CYS 148 SG ) 2.6925 ( PROT CYS 148 C ) 3.3657 ( PROT CYS 148 O ) 3.3657 ( PROT LYS 149 N ) 3.3657 ( PROT LYS 149 H ) 2.6925 ( PROT LYS 149 CA ) 3.3657 ( PROT LYS 149 CB ) 2.6925 ( PROT LYS 149 CG ) 2.6925 ( PROT LYS 149 CD ) 2.6925 ( PROT LYS 149 CE ) 2.6925 ( PROT LYS 149 NZ ) 2.6925 ( PROT LYS 149 HZ1 ) 2.6925 ( PROT LYS 149 HZ2 ) 2.6925 ( PROT LYS 149 HZ3 ) 2.6925 ( PROT LYS 149 C ) 3.3657 ( PROT LYS 149 O ) 3.3657 ( PROT ASP 150 N ) 3.3657 ( PROT ASP 150 H ) 2.6925 ( PROT ASP 150 CA ) 3.3657 ( PROT ASP 150 CB ) 2.6925 ( PROT ASP 150 CG ) 2.6925 ( PROT ASP 150 OD1 ) 2.6925 ( PROT ASP 150 OD2 ) 2.6925 ( PROT ASP 150 C ) 3.3657 ( PROT ASP 150 O ) 3.3657 ( PROT ASP 151 N ) 3.3657 ( PROT ASP 151 H ) 2.6925 ( PROT ASP 151 CA ) 3.3657 ( PROT ASP 151 CB ) 2.6925 ( PROT ASP 151 CG ) 2.6925 ( PROT ASP 151 OD1 ) 2.6925 ( PROT ASP 151 OD2 ) 2.6925 ( PROT ASP 151 C ) 3.3657 ( PROT ASP 151 O ) 3.3657 ( PROT GLU 152 N ) 3.3657 ( PROT GLU 152 H ) 2.6925 ( PROT GLU 152 CA ) 3.3657 ( PROT GLU 152 CB ) 2.6925 ( PROT GLU 152 CG ) 2.6925 ( PROT GLU 152 CD ) 2.6925 ( PROT GLU 152 OE1 ) 2.6925 ( PROT GLU 152 OE2 ) 2.6925 ( PROT GLU 152 C ) 3.3657 ( PROT GLU 152 O ) 3.3657 ( PROT PHE 153 N ) 3.3657 ( PROT PHE 153 H ) 2.6925 ( PROT PHE 153 CA ) 3.3657 ( PROT PHE 153 CB ) 2.6925 ( PROT PHE 153 CG ) 2.6925 ( PROT PHE 153 CD1 ) 2.6925 ( PROT PHE 153 CD2 ) 2.6925 ( PROT PHE 153 CE1 ) 2.6925 ( PROT PHE 153 CE2 ) 2.6925 ( PROT PHE 153 CZ ) 2.6925 ( PROT PHE 153 C ) 3.3657 ( PROT PHE 153 O ) 3.3657 ( PROT THR 154 N ) 3.3657 ( PROT THR 154 H ) 2.6925 ( PROT THR 154 CA ) 3.3657 ( PROT THR 154 CB ) 2.6925 ( PROT THR 154 OG1 ) 2.6925 ( PROT THR 154 HG1 ) 2.6925 ( PROT THR 154 CG2 ) 2.6925 ( PROT THR 154 C ) 3.3657 ( PROT THR 154 O ) 3.3657 ( PROT HIS 155 N ) 3.3657 ( PROT HIS 155 H ) 2.6925 ( PROT HIS 155 CA ) 3.3657 ( PROT HIS 155 CB ) 2.6925 ( PROT HIS 155 CG ) 2.6925 ( PROT HIS 155 ND1 ) 2.6925 ( PROT HIS 155 HD1 ) 2.6925 ( PROT HIS 155 CD2 ) 2.6925 ( PROT HIS 155 NE2 ) 2.6925 ( PROT HIS 155 CE1 ) 2.6925 ( PROT HIS 155 C ) 3.3657 ( PROT HIS 155 O ) 3.3657 ( PROT LEU 156 N ) 3.3657 ( PROT LEU 156 H ) 2.6925 ( PROT LEU 156 CA ) 3.3657 ( PROT LEU 156 CB ) 2.6925 ( PROT LEU 156 CG ) 2.6925 ( PROT LEU 156 CD1 ) 2.6925 ( PROT LEU 156 CD2 ) 2.6925 ( PROT LEU 156 C ) 3.3657 ( PROT LEU 156 O ) 3.3657 ( PROT TYR 157 N ) 3.3657 ( PROT TYR 157 H ) 2.6925 ( PROT TYR 157 CA ) 3.3657 ( PROT TYR 157 CB ) 2.6925 ( PROT TYR 157 CG ) 2.6925 ( PROT TYR 157 CD1 ) 2.6925 ( PROT TYR 157 CE1 ) 2.6925 ( PROT TYR 157 CD2 ) 2.6925 ( PROT TYR 157 CE2 ) 2.6925 ( PROT TYR 157 CZ ) 2.6925 ( PROT TYR 157 OH ) 2.6925 ( PROT TYR 157 HH ) 2.6925 ( PROT TYR 157 C ) 3.3657 ( PROT TYR 157 O ) 3.3657 ( PROT THR 158 N ) 3.3657 ( PROT THR 158 H ) 2.6925 ( PROT THR 158 CA ) 3.3657 ( PROT THR 158 CB ) 2.6925 ( PROT THR 158 OG1 ) 2.6925 ( PROT THR 158 HG1 ) 2.6925 ( PROT THR 158 CG2 ) 2.6925 ( PROT THR 158 C ) 3.3657 ( PROT THR 158 O ) 3.3657 ( PROT LEU 159 N ) 3.3657 ( PROT LEU 159 H ) 2.6925 ( PROT LEU 159 CA ) 3.3657 ( PROT LEU 159 CB ) 2.6925 ( PROT LEU 159 CG ) 2.6925 ( PROT LEU 159 CD1 ) 2.6925 ( PROT LEU 159 CD2 ) 2.6925 ( PROT LEU 159 C ) 3.3657 ( PROT LEU 159 O ) 3.3657 ( PROT ILE 160 N ) 3.3657 ( PROT ILE 160 H ) 2.6925 ( PROT ILE 160 CA ) 3.3657 ( PROT ILE 160 CB ) 2.6925 ( PROT ILE 160 CG2 ) 2.6925 ( PROT ILE 160 CG1 ) 2.6925 ( PROT ILE 160 CD ) 2.6925 ( PROT ILE 160 C ) 3.3657 ( PROT ILE 160 O ) 3.3657 ( PROT VAL 161 N ) 3.3657 ( PROT VAL 161 H ) 2.6925 ( PROT VAL 161 CA ) 3.3657 ( PROT VAL 161 CB ) 2.6925 ( PROT VAL 161 CG1 ) 2.6925 ( PROT VAL 161 CG2 ) 2.6925 ( PROT VAL 161 C ) 3.3657 ( PROT VAL 161 O ) 3.3657 ( PROT ARG 162 N ) 3.3657 ( PROT ARG 162 H ) 2.6925 ( PROT ARG 162 CA ) 3.3657 ( PROT ARG 162 CB ) 2.6925 ( PROT ARG 162 CG ) 2.6925 ( PROT ARG 162 CD ) 2.6925 ( PROT ARG 162 NE ) 2.6925 ( PROT ARG 162 HE ) 2.6925 ( PROT ARG 162 CZ ) 2.6925 ( PROT ARG 162 NH1 ) 2.6925 ( PROT ARG 162 HH11 ) 2.6925 ( PROT ARG 162 HH12 ) 2.6925 ( PROT ARG 162 NH2 ) 2.6925 ( PROT ARG 162 HH21 ) 2.6925 ( PROT ARG 162 HH22 ) 2.6925 ( PROT ARG 162 C ) 3.3657 ( PROT ARG 162 O ) 3.3657 ( PROT PRO 163 N ) 3.3657 ( PROT PRO 163 CD ) 2.6925 ( PROT PRO 163 CA ) 3.3657 ( PROT PRO 163 CB ) 2.6925 ( PROT PRO 163 CG ) 2.6925 ( PROT PRO 163 C ) 3.3657 ( PROT PRO 163 O ) 3.3657 ( PROT ASP 164 N ) 3.3657 ( PROT ASP 164 H ) 2.6925 ( PROT ASP 164 CA ) 3.3657 ( PROT ASP 164 CB ) 2.6925 ( PROT ASP 164 CG ) 2.6925 ( PROT ASP 164 OD1 ) 2.6925 ( PROT ASP 164 OD2 ) 2.6925 ( PROT ASP 164 C ) 3.3657 ( PROT ASP 164 O ) 3.3657 ( PROT ASN 165 N ) 3.3657 ( PROT ASN 165 H ) 2.6925 ( PROT ASN 165 CA ) 3.3657 ( PROT ASN 165 CB ) 2.6925 ( PROT ASN 165 CG ) 2.6925 ( PROT ASN 165 OD1 ) 2.6925 ( PROT ASN 165 ND2 ) 2.6925 ( PROT ASN 165 HD21 ) 2.6925 ( PROT ASN 165 HD22 ) 2.6925 ( PROT ASN 165 C ) 3.3657 ( PROT ASN 165 O ) 3.3657 ( PROT THR 166 N ) 3.3657 ( PROT THR 166 H ) 2.6925 ( PROT THR 166 CA ) 3.3657 ( PROT THR 166 CB ) 2.6925 ( PROT THR 166 OG1 ) 2.6925 ( PROT THR 166 HG1 ) 2.6925 ( PROT THR 166 CG2 ) 2.6925 ( PROT THR 166 C ) 3.3657 ( PROT THR 166 O ) 3.3657 ( PROT TYR 167 N ) 3.3657 ( PROT TYR 167 H ) 2.6925 ( PROT TYR 167 CA ) 3.3657 ( PROT TYR 167 CB ) 2.6925 ( PROT TYR 167 CG ) 2.6925 ( PROT TYR 167 CD1 ) 2.6925 ( PROT TYR 167 CE1 ) 2.6925 ( PROT TYR 167 CD2 ) 2.6925 ( PROT TYR 167 CE2 ) 2.6925 ( PROT TYR 167 CZ ) 2.6925 ( PROT TYR 167 OH ) 2.6925 ( PROT TYR 167 HH ) 2.6925 ( PROT TYR 167 C ) 3.3657 ( PROT TYR 167 O ) 3.3657 ( PROT GLU 168 N ) 3.3657 ( PROT GLU 168 H ) 2.6925 ( PROT GLU 168 CA ) 3.3657 ( PROT GLU 168 CB ) 2.6925 ( PROT GLU 168 CG ) 2.6925 ( PROT GLU 168 CD ) 2.6925 ( PROT GLU 168 OE1 ) 2.6925 ( PROT GLU 168 OE2 ) 2.6925 ( PROT GLU 168 C ) 3.3657 ( PROT GLU 168 O ) 3.3657 ( PROT VAL 169 N ) 3.3657 ( PROT VAL 169 H ) 2.6925 ( PROT VAL 169 CA ) 3.3657 ( PROT VAL 169 CB ) 2.6925 ( PROT VAL 169 CG1 ) 2.6925 ( PROT VAL 169 CG2 ) 2.6925 ( PROT VAL 169 C ) 3.3657 ( PROT VAL 169 O ) 3.3657 ( PROT LYS 170 N ) 3.3657 ( PROT LYS 170 H ) 2.6925 ( PROT LYS 170 CA ) 3.3657 ( PROT LYS 170 CB ) 2.6925 ( PROT LYS 170 CG ) 2.6925 ( PROT LYS 170 CD ) 2.6925 ( PROT LYS 170 CE ) 2.6925 ( PROT LYS 170 NZ ) 2.6925 ( PROT LYS 170 HZ1 ) 2.6925 ( PROT LYS 170 HZ2 ) 2.6925 ( PROT LYS 170 HZ3 ) 2.6925 ( PROT LYS 170 C ) 3.3657 ( PROT LYS 170 O ) 3.3657 ( PROT ILE 171 N ) 3.3657 ( PROT ILE 171 H ) 2.6925 ( PROT ILE 171 CA ) 3.3657 ( PROT ILE 171 CB ) 2.6925 ( PROT ILE 171 CG2 ) 2.6925 ( PROT ILE 171 CG1 ) 2.6925 ( PROT ILE 171 CD ) 2.6925 ( PROT ILE 171 C ) 3.3657 ( PROT ILE 171 O ) 3.3657 ( PROT ASP 172 N ) 3.3657 ( PROT ASP 172 H ) 2.6925 ( PROT ASP 172 CA ) 3.3657 ( PROT ASP 172 CB ) 2.6925 ( PROT ASP 172 CG ) 2.6925 ( PROT ASP 172 OD1 ) 2.6925 ( PROT ASP 172 OD2 ) 2.6925 ( PROT ASP 172 C ) 3.3657 ( PROT ASP 172 O ) 3.3657 ( PROT ASN 173 N ) 3.3657 ( PROT ASN 173 H ) 2.6925 ( PROT ASN 173 CA ) 3.3657 ( PROT ASN 173 CB ) 2.6925 ( PROT ASN 173 CG ) 2.6925 ( PROT ASN 173 OD1 ) 2.6925 ( PROT ASN 173 ND2 ) 2.6925 ( PROT ASN 173 HD21 ) 2.6925 ( PROT ASN 173 HD22 ) 2.6925 ( PROT ASN 173 C ) 3.3657 ( PROT ASN 173 O ) 3.3657 ( PROT SER 174 N ) 3.3657 ( PROT SER 174 H ) 2.6925 ( PROT SER 174 CA ) 3.3657 ( PROT SER 174 CB ) 2.6925 ( PROT SER 174 OG ) 2.6925 ( PROT SER 174 HG ) 2.6925 ( PROT SER 174 C ) 3.3657 ( PROT SER 174 O ) 3.3657 ( PROT GLN 175 N ) 3.3657 ( PROT GLN 175 H ) 2.6925 ( PROT GLN 175 CA ) 3.3657 ( PROT GLN 175 CB ) 2.6925 ( PROT GLN 175 CG ) 2.6925 ( PROT GLN 175 CD ) 2.6925 ( PROT GLN 175 OE1 ) 2.6925 ( PROT GLN 175 NE2 ) 2.6925 ( PROT GLN 175 HE21 ) 2.6925 ( PROT GLN 175 HE22 ) 2.6925 ( PROT GLN 175 C ) 3.3657 ( PROT GLN 175 O ) 3.3657 ( PROT VAL 176 N ) 3.3657 ( PROT VAL 176 H ) 2.6925 ( PROT VAL 176 CA ) 3.3657 ( PROT VAL 176 CB ) 2.6925 ( PROT VAL 176 CG1 ) 2.6925 ( PROT VAL 176 CG2 ) 2.6925 ( PROT VAL 176 C ) 3.3657 ( PROT VAL 176 O ) 3.3657 ( PROT GLU 177 N ) 3.3657 ( PROT GLU 177 H ) 2.6925 ( PROT GLU 177 CA ) 3.3657 ( PROT GLU 177 CB ) 2.6925 ( PROT GLU 177 CG ) 2.6925 ( PROT GLU 177 CD ) 2.6925 ( PROT GLU 177 OE1 ) 2.6925 ( PROT GLU 177 OE2 ) 2.6925 ( PROT GLU 177 C ) 3.3657 ( PROT GLU 177 O ) 3.3657 ( PROT SER 178 N ) 3.3657 ( PROT SER 178 H ) 2.6925 ( PROT SER 178 CA ) 3.3657 ( PROT SER 178 CB ) 2.6925 ( PROT SER 178 OG ) 2.6925 ( PROT SER 178 HG ) 2.6925 ( PROT SER 178 C ) 3.3657 ( PROT SER 178 O ) 3.3657 ( PROT GLY 179 N ) 3.3657 ( PROT GLY 179 H ) 2.6925 ( PROT GLY 179 CA ) 3.3657 ( PROT GLY 179 C ) 3.3657 ( PROT GLY 179 O ) 3.3657 ( PROT SER 180 N ) 3.3657 ( PROT SER 180 H ) 2.6925 ( PROT SER 180 CA ) 3.3657 ( PROT SER 180 CB ) 2.6925 ( PROT SER 180 OG ) 2.6925 ( PROT SER 180 HG ) 2.6925 ( PROT SER 180 C ) 3.3657 ( PROT SER 180 O ) 3.3657 ( PROT LEU 181 N ) 3.3657 ( PROT LEU 181 H ) 2.6925 ( PROT LEU 181 CA ) 3.3657 ( PROT LEU 181 CB ) 2.6925 ( PROT LEU 181 CG ) 2.6925 ( PROT LEU 181 CD1 ) 2.6925 ( PROT LEU 181 CD2 ) 2.6925 ( PROT LEU 181 C ) 3.3657 ( PROT LEU 181 O ) 3.3657 ( PROT GLU 182 N ) 3.3657 ( PROT GLU 182 H ) 2.6925 ( PROT GLU 182 CA ) 3.3657 ( PROT GLU 182 CB ) 2.6925 ( PROT GLU 182 CG ) 2.6925 ( PROT GLU 182 CD ) 2.6925 ( PROT GLU 182 OE1 ) 2.6925 ( PROT GLU 182 OE2 ) 2.6925 ( PROT GLU 182 C ) 3.3657 ( PROT GLU 182 O ) 3.3657 ( PROT ASP 183 N ) 3.3657 ( PROT ASP 183 H ) 2.6925 ( PROT ASP 183 CA ) 3.3657 ( PROT ASP 183 CB ) 2.6925 ( PROT ASP 183 CG ) 2.6925 ( PROT ASP 183 OD1 ) 2.6925 ( PROT ASP 183 OD2 ) 2.6925 ( PROT ASP 183 C ) 3.3657 ( PROT ASP 183 O ) 3.3657 ( PROT ASP 184 N ) 3.3657 ( PROT ASP 184 H ) 2.6925 ( PROT ASP 184 CA ) 3.3657 ( PROT ASP 184 CB ) 2.6925 ( PROT ASP 184 CG ) 2.6925 ( PROT ASP 184 OD1 ) 2.6925 ( PROT ASP 184 OD2 ) 2.6925 ( PROT ASP 184 C ) 3.3657 ( PROT ASP 184 O ) 3.3657 ( PROT TRP 185 N ) 3.3657 ( PROT TRP 185 H ) 2.6925 ( PROT TRP 185 CA ) 3.3657 ( PROT TRP 185 CB ) 2.6925 ( PROT TRP 185 CG ) 2.6925 ( PROT TRP 185 CD2 ) 2.6925 ( PROT TRP 185 CE2 ) 2.6925 ( PROT TRP 185 CE3 ) 2.6925 ( PROT TRP 185 CD1 ) 2.6925 ( PROT TRP 185 NE1 ) 2.6925 ( PROT TRP 185 HE1 ) 2.6925 ( PROT TRP 185 CZ2 ) 2.6925 ( PROT TRP 185 CZ3 ) 2.6925 ( PROT TRP 185 CH2 ) 2.6925 ( PROT TRP 185 C ) 3.3657 ( PROT TRP 185 O ) 3.3657 ( PROT ASP 186 N ) 3.3657 ( PROT ASP 186 H ) 2.6925 ( PROT ASP 186 CA ) 3.3657 ( PROT ASP 186 CB ) 2.6925 ( PROT ASP 186 CG ) 2.6925 ( PROT ASP 186 OD1 ) 2.6925 ( PROT ASP 186 OD2 ) 2.6925 ( PROT ASP 186 C ) 3.3657 ( PROT ASP 186 O ) 3.3657 ( PROT PHE 187 N ) 3.3657 ( PROT PHE 187 H ) 2.6925 ( PROT PHE 187 CA ) 3.3657 ( PROT PHE 187 CB ) 2.6925 ( PROT PHE 187 CG ) 2.6925 ( PROT PHE 187 CD1 ) 2.6925 ( PROT PHE 187 CD2 ) 2.6925 ( PROT PHE 187 CE1 ) 2.6925 ( PROT PHE 187 CE2 ) 2.6925 ( PROT PHE 187 CZ ) 2.6925 ( PROT PHE 187 C ) 3.3657 ( PROT PHE 187 O ) 3.3657 ( PROT PRO 188 N ) 3.3657 ( PROT PRO 188 CD ) 2.6925 ( PROT PRO 188 CA ) 3.3657 ( PROT PRO 188 CB ) 2.6925 ( PROT PRO 188 CG ) 2.6925 ( PROT PRO 188 C ) 3.3657 ( PROT PRO 188 O ) 3.3657 ( PROT SER 189 N ) 3.3657 ( PROT SER 189 H ) 2.6925 ( PROT SER 189 CA ) 3.3657 ( PROT SER 189 CB ) 2.6925 ( PROT SER 189 OG ) 2.6925 ( PROT SER 189 HG ) 2.6925 ( PROT SER 189 C ) 3.3657 ( PROT SER 189 O ) 3.3657 ( PROT ILE 190 N ) 3.3657 ( PROT ILE 190 H ) 2.6925 ( PROT ILE 190 CA ) 3.3657 ( PROT ILE 190 CB ) 2.6925 ( PROT ILE 190 CG2 ) 2.6925 ( PROT ILE 190 CG1 ) 2.6925 ( PROT ILE 190 CD ) 2.6925 ( PROT ILE 190 C ) 3.3657 ( PROT ILE 190 O ) 3.3657 ( PROT TYR 191 N ) 3.3657 ( PROT TYR 191 H ) 2.6925 ( PROT TYR 191 CA ) 3.3657 ( PROT TYR 191 CB ) 2.6925 ( PROT TYR 191 CG ) 2.6925 ( PROT TYR 191 CD1 ) 2.6925 ( PROT TYR 191 CE1 ) 2.6925 ( PROT TYR 191 CD2 ) 2.6925 ( PROT TYR 191 CE2 ) 2.6925 ( PROT TYR 191 CZ ) 2.6925 ( PROT TYR 191 OH ) 2.6925 ( PROT TYR 191 HH ) 2.6925 ( PROT TYR 191 C ) 3.3657 ( PROT TYR 191 O ) 3.3657 ( PROT ALA 192 N ) 3.3657 ( PROT ALA 192 H ) 2.6925 ( PROT ALA 192 CA ) 3.3657 ( PROT ALA 192 CB ) 2.6925 ( PROT ALA 192 C ) 3.3657 ( PROT ALA 192 O ) 3.3657 ( PROT TYR 193 N ) 3.3657 ( PROT TYR 193 H ) 2.6925 ( PROT TYR 193 CA ) 3.3657 ( PROT TYR 193 CB ) 2.6925 ( PROT TYR 193 CG ) 2.6925 ( PROT TYR 193 CD1 ) 2.6925 ( PROT TYR 193 CE1 ) 2.6925 ( PROT TYR 193 CD2 ) 2.6925 ( PROT TYR 193 CE2 ) 2.6925 ( PROT TYR 193 CZ ) 2.6925 ( PROT TYR 193 OH ) 2.6925 ( PROT TYR 193 HH ) 2.6925 ( PROT TYR 193 C ) 3.3657 ( PROT TYR 193 O ) 3.3657 ( PROT ASP 194 N ) 3.3657 ( PROT ASP 194 H ) 2.6925 ( PROT ASP 194 CA ) 3.3657 ( PROT ASP 194 CB ) 2.6925 ( PROT ASP 194 CG ) 2.6925 ( PROT ASP 194 OD1 ) 2.6925 ( PROT ASP 194 OD2 ) 2.6925 ( PROT ASP 194 C ) 3.3657 ( PROT ASP 194 O ) 3.3657 ( PROT ASN 195 N ) 3.3657 ( PROT ASN 195 H ) 2.6925 ( PROT ASN 195 CA ) 3.3657 ( PROT ASN 195 CB ) 2.6925 ( PROT ASN 195 CG ) 2.6925 ( PROT ASN 195 OD1 ) 2.6925 ( PROT ASN 195 ND2 ) 2.6925 ( PROT ASN 195 HD21 ) 2.6925 ( PROT ASN 195 HD22 ) 2.6925 ( PROT ASN 195 C ) 3.3657 ( PROT ASN 195 O ) 3.3657 ( PROT PHE 196 N ) 3.3657 ( PROT PHE 196 H ) 2.6925 ( PROT PHE 196 CA ) 3.3657 ( PROT PHE 196 CB ) 2.6925 ( PROT PHE 196 CG ) 2.6925 ( PROT PHE 196 CD1 ) 2.6925 ( PROT PHE 196 CD2 ) 2.6925 ( PROT PHE 196 CE1 ) 2.6925 ( PROT PHE 196 CE2 ) 2.6925 ( PROT PHE 196 CZ ) 2.6925 ( PROT PHE 196 C ) 3.3657 ( PROT PHE 196 O ) 3.3657 ( PROT GLY 197 N ) 3.3657 ( PROT GLY 197 H ) 2.6925 ( PROT GLY 197 CA ) 3.3657 ( PROT GLY 197 C ) 3.3657 ( PROT GLY 197 O ) 3.3657 ( PROT VAL 198 N ) 3.3657 ( PROT VAL 198 H ) 2.6925 ( PROT VAL 198 CA ) 3.3657 ( PROT VAL 198 CB ) 2.6925 ( PROT VAL 198 CG1 ) 2.6925 ( PROT VAL 198 CG2 ) 2.6925 ( PROT VAL 198 C ) 3.3657 ( PROT VAL 198 O ) 3.3657 ( PROT LEU 199 N ) 3.3657 ( PROT LEU 199 H ) 2.6925 ( PROT LEU 199 CA ) 3.3657 ( PROT LEU 199 CB ) 2.6925 ( PROT LEU 199 CG ) 2.6925 ( PROT LEU 199 CD1 ) 2.6925 ( PROT LEU 199 CD2 ) 2.6925 ( PROT LEU 199 C ) 3.3657 ( PROT LEU 199 O ) 3.3657 ( PROT GLY 200 N ) 3.3657 ( PROT GLY 200 H ) 2.6925 ( PROT GLY 200 CA ) 3.3657 ( PROT GLY 200 C ) 3.3657 ( PROT GLY 200 O ) 3.3657 ( PROT LEU 201 N ) 3.3657 ( PROT LEU 201 H ) 2.6925 ( PROT LEU 201 CA ) 3.3657 ( PROT LEU 201 CB ) 2.6925 ( PROT LEU 201 CG ) 2.6925 ( PROT LEU 201 CD1 ) 2.6925 ( PROT LEU 201 CD2 ) 2.6925 ( PROT LEU 201 C ) 3.3657 ( PROT LEU 201 O ) 3.3657 ( PROT ASP 202 N ) 3.3657 ( PROT ASP 202 H ) 2.6925 ( PROT ASP 202 CA ) 3.3657 ( PROT ASP 202 CB ) 2.6925 ( PROT ASP 202 CG ) 2.6925 ( PROT ASP 202 OD1 ) 2.6925 ( PROT ASP 202 OD2 ) 2.6925 ( PROT ASP 202 C ) 3.3657 ( PROT ASP 202 O ) 3.3657 ( PROT LEU 203 N ) 3.3657 ( PROT LEU 203 H ) 2.6925 ( PROT LEU 203 CA ) 3.3657 ( PROT LEU 203 CB ) 2.6925 ( PROT LEU 203 CG ) 2.6925 ( PROT LEU 203 CD1 ) 2.6925 ( PROT LEU 203 CD2 ) 2.6925 ( PROT LEU 203 C ) 3.3657 ( PROT LEU 203 O ) 3.3657 ( PROT TRP 204 N ) 3.3657 ( PROT TRP 204 H ) 2.6925 ( PROT TRP 204 CA ) 3.3657 ( PROT TRP 204 CB ) 2.6925 ( PROT TRP 204 CG ) 2.6925 ( PROT TRP 204 CD2 ) 2.6925 ( PROT TRP 204 CE2 ) 2.6925 ( PROT TRP 204 CE3 ) 2.6925 ( PROT TRP 204 CD1 ) 2.6925 ( PROT TRP 204 NE1 ) 2.6925 ( PROT TRP 204 HE1 ) 2.6925 ( PROT TRP 204 CZ2 ) 2.6925 ( PROT TRP 204 CZ3 ) 2.6925 ( PROT TRP 204 CH2 ) 2.6925 ( PROT TRP 204 C ) 3.3657 ( PROT TRP 204 O ) 3.3657 ( PROT GLN 205 N ) 3.3657 ( PROT GLN 205 H ) 2.6925 ( PROT GLN 205 CA ) 3.3657 ( PROT GLN 205 CB ) 2.6925 ( PROT GLN 205 CG ) 2.6925 ( PROT GLN 205 CD ) 2.6925 ( PROT GLN 205 OE1 ) 2.6925 ( PROT GLN 205 NE2 ) 2.6925 ( PROT GLN 205 HE21 ) 2.6925 ( PROT GLN 205 HE22 ) 2.6925 ( PROT GLN 205 C ) 3.3657 ( PROT GLN 205 O ) 3.3657 ( PROT VAL 206 N ) 3.3657 ( PROT VAL 206 H ) 2.6925 ( PROT VAL 206 CA ) 3.3657 ( PROT VAL 206 CB ) 2.6925 ( PROT VAL 206 CG1 ) 2.6925 ( PROT VAL 206 CG2 ) 2.6925 ( PROT VAL 206 C ) 3.3657 ( PROT VAL 206 O ) 3.3657 ( PROT LYS 207 N ) 3.3657 ( PROT LYS 207 H ) 2.6925 ( PROT LYS 207 CA ) 3.3657 ( PROT LYS 207 CB ) 2.6925 ( PROT LYS 207 CG ) 2.6925 ( PROT LYS 207 CD ) 2.6925 ( PROT LYS 207 CE ) 2.6925 ( PROT LYS 207 NZ ) 2.6925 ( PROT LYS 207 HZ1 ) 2.6925 ( PROT LYS 207 HZ2 ) 2.6925 ( PROT LYS 207 HZ3 ) 2.6925 ( PROT LYS 207 C ) 3.3657 ( PROT LYS 207 O ) 3.3657 ( PROT SER 208 N ) 3.3657 ( PROT SER 208 H ) 2.6925 ( PROT SER 208 CA ) 3.3657 ( PROT SER 208 CB ) 2.6925 ( PROT SER 208 OG ) 2.6925 ( PROT SER 208 HG ) 2.6925 ( PROT SER 208 C ) 3.3657 ( PROT SER 208 O ) 3.3657 ( PROT GLY 209 N ) 3.3657 ( PROT GLY 209 H ) 2.6925 ( PROT GLY 209 CA ) 3.3657 ( PROT GLY 209 C ) 3.3657 ( PROT GLY 209 O ) 3.3657 ( PROT THR 210 N ) 3.3657 ( PROT THR 210 H ) 2.6925 ( PROT THR 210 CA ) 3.3657 ( PROT THR 210 CB ) 2.6925 ( PROT THR 210 OG1 ) 2.6925 ( PROT THR 210 HG1 ) 2.6925 ( PROT THR 210 CG2 ) 2.6925 ( PROT THR 210 C ) 3.3657 ( PROT THR 210 O ) 3.3657 ( PROT ILE 211 N ) 3.3657 ( PROT ILE 211 H ) 2.6925 ( PROT ILE 211 CA ) 3.3657 ( PROT ILE 211 CB ) 2.6925 ( PROT ILE 211 CG2 ) 2.6925 ( PROT ILE 211 CG1 ) 2.6925 ( PROT ILE 211 CD ) 2.6925 ( PROT ILE 211 C ) 3.3657 ( PROT ILE 211 O ) 3.3657 ( PROT PHE 212 N ) 3.3657 ( PROT PHE 212 H ) 2.6925 ( PROT PHE 212 CA ) 3.3657 ( PROT PHE 212 CB ) 2.6925 ( PROT PHE 212 CG ) 2.6925 ( PROT PHE 212 CD1 ) 2.6925 ( PROT PHE 212 CD2 ) 2.6925 ( PROT PHE 212 CE1 ) 2.6925 ( PROT PHE 212 CE2 ) 2.6925 ( PROT PHE 212 CZ ) 2.6925 ( PROT PHE 212 C ) 3.3657 ( PROT PHE 212 O ) 3.3657 ( PROT ASP 213 N ) 3.3657 ( PROT ASP 213 H ) 2.6925 ( PROT ASP 213 CA ) 3.3657 ( PROT ASP 213 CB ) 2.6925 ( PROT ASP 213 CG ) 2.6925 ( PROT ASP 213 OD1 ) 2.6925 ( PROT ASP 213 OD2 ) 2.6925 ( PROT ASP 213 C ) 3.3657 ( PROT ASP 213 O ) 3.3657 ( PROT ASN 214 N ) 3.3657 ( PROT ASN 214 H ) 2.6925 ( PROT ASN 214 CA ) 3.3657 ( PROT ASN 214 CB ) 2.6925 ( PROT ASN 214 CG ) 2.6925 ( PROT ASN 214 OD1 ) 2.6925 ( PROT ASN 214 ND2 ) 2.6925 ( PROT ASN 214 HD21 ) 2.6925 ( PROT ASN 214 HD22 ) 2.6925 ( PROT ASN 214 C ) 3.3657 ( PROT ASN 214 O ) 3.3657 ( PROT PHE 215 N ) 3.3657 ( PROT PHE 215 H ) 2.6925 ( PROT PHE 215 CA ) 3.3657 ( PROT PHE 215 CB ) 2.6925 ( PROT PHE 215 CG ) 2.6925 ( PROT PHE 215 CD1 ) 2.6925 ( PROT PHE 215 CD2 ) 2.6925 ( PROT PHE 215 CE1 ) 2.6925 ( PROT PHE 215 CE2 ) 2.6925 ( PROT PHE 215 CZ ) 2.6925 ( PROT PHE 215 C ) 3.3657 ( PROT PHE 215 O ) 3.3657 ( PROT LEU 216 N ) 3.3657 ( PROT LEU 216 H ) 2.6925 ( PROT LEU 216 CA ) 3.3657 ( PROT LEU 216 CB ) 2.6925 ( PROT LEU 216 CG ) 2.6925 ( PROT LEU 216 CD1 ) 2.6925 ( PROT LEU 216 CD2 ) 2.6925 ( PROT LEU 216 C ) 3.3657 ( PROT LEU 216 O ) 3.3657 ( PROT ILE 217 N ) 3.3657 ( PROT ILE 217 H ) 2.6925 ( PROT ILE 217 CA ) 3.3657 ( PROT ILE 217 CB ) 2.6925 ( PROT ILE 217 CG2 ) 2.6925 ( PROT ILE 217 CG1 ) 2.6925 ( PROT ILE 217 CD ) 2.6925 ( PROT ILE 217 C ) 3.3657 ( PROT ILE 217 O ) 3.3657 ( PROT THR 218 N ) 3.3657 ( PROT THR 218 H ) 2.6925 ( PROT THR 218 CA ) 3.3657 ( PROT THR 218 CB ) 2.6925 ( PROT THR 218 OG1 ) 2.6925 ( PROT THR 218 HG1 ) 2.6925 ( PROT THR 218 CG2 ) 2.6925 ( PROT THR 218 C ) 3.3657 ( PROT THR 218 O ) 3.3657 ( PROT ASN 219 N ) 3.3657 ( PROT ASN 219 H ) 2.6925 ( PROT ASN 219 CA ) 3.3657 ( PROT ASN 219 CB ) 2.6925 ( PROT ASN 219 CG ) 2.6925 ( PROT ASN 219 OD1 ) 2.6925 ( PROT ASN 219 ND2 ) 2.6925 ( PROT ASN 219 HD21 ) 2.6925 ( PROT ASN 219 HD22 ) 2.6925 ( PROT ASN 219 C ) 3.3657 ( PROT ASN 219 O ) 3.3657 ( PROT ASP 220 N ) 3.3657 ( PROT ASP 220 H ) 2.6925 ( PROT ASP 220 CA ) 3.3657 ( PROT ASP 220 CB ) 2.6925 ( PROT ASP 220 CG ) 2.6925 ( PROT ASP 220 OD1 ) 2.6925 ( PROT ASP 220 OD2 ) 2.6925 ( PROT ASP 220 C ) 3.3657 ( PROT ASP 220 O ) 3.3657 ( PROT GLU 221 N ) 3.3657 ( PROT GLU 221 H ) 2.6925 ( PROT GLU 221 CA ) 3.3657 ( PROT GLU 221 CB ) 2.6925 ( PROT GLU 221 CG ) 2.6925 ( PROT GLU 221 CD ) 2.6925 ( PROT GLU 221 OE1 ) 2.6925 ( PROT GLU 221 OE2 ) 2.6925 ( PROT GLU 221 C ) 3.3657 ( PROT GLU 221 O ) 3.3657 ( PROT ALA 222 N ) 3.3657 ( PROT ALA 222 H ) 2.6925 ( PROT ALA 222 CA ) 3.3657 ( PROT ALA 222 CB ) 2.6925 ( PROT ALA 222 C ) 3.3657 ( PROT ALA 222 O ) 3.3657 ( PROT TYR 223 N ) 3.3657 ( PROT TYR 223 H ) 2.6925 ( PROT TYR 223 CA ) 3.3657 ( PROT TYR 223 CB ) 2.6925 ( PROT TYR 223 CG ) 2.6925 ( PROT TYR 223 CD1 ) 2.6925 ( PROT TYR 223 CE1 ) 2.6925 ( PROT TYR 223 CD2 ) 2.6925 ( PROT TYR 223 CE2 ) 2.6925 ( PROT TYR 223 CZ ) 2.6925 ( PROT TYR 223 OH ) 2.6925 ( PROT TYR 223 HH ) 2.6925 ( PROT TYR 223 C ) 3.3657 ( PROT TYR 223 O ) 3.3657 ( PROT ALA 224 N ) 3.3657 ( PROT ALA 224 H ) 2.6925 ( PROT ALA 224 CA ) 3.3657 ( PROT ALA 224 CB ) 2.6925 ( PROT ALA 224 C ) 3.3657 ( PROT ALA 224 O ) 3.3657 ( PROT GLU 225 N ) 3.3657 ( PROT GLU 225 H ) 2.6925 ( PROT GLU 225 CA ) 3.3657 ( PROT GLU 225 CB ) 2.6925 ( PROT GLU 225 CG ) 2.6925 ( PROT GLU 225 CD ) 2.6925 ( PROT GLU 225 OE1 ) 2.6925 ( PROT GLU 225 OE2 ) 2.6925 ( PROT GLU 225 C ) 3.3657 ( PROT GLU 225 O ) 3.3657 ( PROT GLU 226 N ) 3.3657 ( PROT GLU 226 H ) 2.6925 ( PROT GLU 226 CA ) 3.3657 ( PROT GLU 226 CB ) 2.6925 ( PROT GLU 226 CG ) 2.6925 ( PROT GLU 226 CD ) 2.6925 ( PROT GLU 226 OE1 ) 2.6925 ( PROT GLU 226 OE2 ) 2.6925 ( PROT GLU 226 C ) 3.3657 ( PROT GLU 226 O ) 3.3657 ( PROT PHE 227 N ) 3.3657 ( PROT PHE 227 H ) 2.6925 ( PROT PHE 227 CA ) 3.3657 ( PROT PHE 227 CB ) 2.6925 ( PROT PHE 227 CG ) 2.6925 ( PROT PHE 227 CD1 ) 2.6925 ( PROT PHE 227 CD2 ) 2.6925 ( PROT PHE 227 CE1 ) 2.6925 ( PROT PHE 227 CE2 ) 2.6925 ( PROT PHE 227 CZ ) 2.6925 ( PROT PHE 227 C ) 3.3657 ( PROT PHE 227 O ) 3.3657 ( PROT GLY 228 N ) 3.3657 ( PROT GLY 228 H ) 2.6925 ( PROT GLY 228 CA ) 3.3657 ( PROT GLY 228 C ) 3.3657 ( PROT GLY 228 O ) 3.3657 ( PROT ASN 229 N ) 3.3657 ( PROT ASN 229 H ) 2.6925 ( PROT ASN 229 CA ) 3.3657 ( PROT ASN 229 CB ) 2.6925 ( PROT ASN 229 CG ) 2.6925 ( PROT ASN 229 OD1 ) 2.6925 ( PROT ASN 229 ND2 ) 2.6925 ( PROT ASN 229 HD21 ) 2.6925 ( PROT ASN 229 HD22 ) 2.6925 ( PROT ASN 229 C ) 3.3657 ( PROT ASN 229 O ) 3.3657 ( PROT GLU 230 N ) 3.3657 ( PROT GLU 230 H ) 2.6925 ( PROT GLU 230 CA ) 3.3657 ( PROT GLU 230 CB ) 2.6925 ( PROT GLU 230 CG ) 2.6925 ( PROT GLU 230 CD ) 2.6925 ( PROT GLU 230 OE1 ) 2.6925 ( PROT GLU 230 OE2 ) 2.6925 ( PROT GLU 230 C ) 3.3657 ( PROT GLU 230 O ) 3.3657 ( PROT THR 231 N ) 3.3657 ( PROT THR 231 H ) 2.6925 ( PROT THR 231 CA ) 3.3657 ( PROT THR 231 CB ) 2.6925 ( PROT THR 231 OG1 ) 2.6925 ( PROT THR 231 HG1 ) 2.6925 ( PROT THR 231 CG2 ) 2.6925 ( PROT THR 231 C ) 3.3657 ( PROT THR 231 O ) 3.3657 ( PROT TRP 232 N ) 3.3657 ( PROT TRP 232 H ) 2.6925 ( PROT TRP 232 CA ) 3.3657 ( PROT TRP 232 CB ) 2.6925 ( PROT TRP 232 CG ) 2.6925 ( PROT TRP 232 CD2 ) 2.6925 ( PROT TRP 232 CE2 ) 2.6925 ( PROT TRP 232 CE3 ) 2.6925 ( PROT TRP 232 CD1 ) 2.6925 ( PROT TRP 232 NE1 ) 2.6925 ( PROT TRP 232 HE1 ) 2.6925 ( PROT TRP 232 CZ2 ) 2.6925 ( PROT TRP 232 CZ3 ) 2.6925 ( PROT TRP 232 CH2 ) 2.6925 ( PROT TRP 232 C ) 3.3657 ( PROT TRP 232 O ) 3.3657 ( PROT GLY 233 N ) 3.3657 ( PROT GLY 233 H ) 2.6925 ( PROT GLY 233 CA ) 3.3657 ( PROT GLY 233 C ) 3.3657 ( PROT GLY 233 O ) 3.3657 ( PROT VAL 234 N ) 3.3657 ( PROT VAL 234 H ) 2.6925 ( PROT VAL 234 CA ) 3.3657 ( PROT VAL 234 CB ) 2.6925 ( PROT VAL 234 CG1 ) 2.6925 ( PROT VAL 234 CG2 ) 2.6925 ( PROT VAL 234 C ) 3.3657 ( PROT VAL 234 O ) 3.3657 ( PROT THR 235 N ) 3.3657 ( PROT THR 235 H ) 2.6925 ( PROT THR 235 CA ) 3.3657 ( PROT THR 235 CB ) 2.6925 ( PROT THR 235 OG1 ) 2.6925 ( PROT THR 235 HG1 ) 2.6925 ( PROT THR 235 CG2 ) 2.6925 ( PROT THR 235 C ) 3.3657 ( PROT THR 235 O ) 3.3657 ( PROT LYS 236 N ) 3.3657 ( PROT LYS 236 H ) 2.6925 ( PROT LYS 236 CA ) 3.3657 ( PROT LYS 236 CB ) 2.6925 ( PROT LYS 236 CG ) 2.6925 ( PROT LYS 236 CD ) 2.6925 ( PROT LYS 236 CE ) 2.6925 ( PROT LYS 236 NZ ) 2.6925 ( PROT LYS 236 HZ1 ) 2.6925 ( PROT LYS 236 HZ2 ) 2.6925 ( PROT LYS 236 HZ3 ) 2.6925 ( PROT LYS 236 C ) 3.3657 ( PROT LYS 236 O ) 3.3657 ( PROT ALA 237 N ) 3.3657 ( PROT ALA 237 H ) 2.6925 ( PROT ALA 237 CA ) 3.3657 ( PROT ALA 237 CB ) 2.6925 ( PROT ALA 237 C ) 3.3657 ( PROT ALA 237 O ) 3.3657 ( PROT ALA 238 N ) 3.3657 ( PROT ALA 238 H ) 2.6925 ( PROT ALA 238 CA ) 3.3657 ( PROT ALA 238 CB ) 2.6925 ( PROT ALA 238 C ) 3.3657 ( PROT ALA 238 O ) 3.3657 ( PROT GLU 239 N ) 3.3657 ( PROT GLU 239 H ) 2.6925 ( PROT GLU 239 CA ) 3.3657 ( PROT GLU 239 CB ) 2.6925 ( PROT GLU 239 CG ) 2.6925 ( PROT GLU 239 CD ) 2.6925 ( PROT GLU 239 OE1 ) 2.6925 ( PROT GLU 239 OE2 ) 2.6925 ( PROT GLU 239 C ) 3.3657 ( PROT GLU 239 O ) 3.3657 ( PROT LYS 240 N ) 3.3657 ( PROT LYS 240 H ) 2.6925 ( PROT LYS 240 CA ) 3.3657 ( PROT LYS 240 CB ) 2.6925 ( PROT LYS 240 CG ) 2.6925 ( PROT LYS 240 CD ) 2.6925 ( PROT LYS 240 CE ) 2.6925 ( PROT LYS 240 NZ ) 2.6925 ( PROT LYS 240 HZ1 ) 2.6925 ( PROT LYS 240 HZ2 ) 2.6925 ( PROT LYS 240 HZ3 ) 2.6925 ( PROT LYS 240 C ) 3.3657 ( PROT LYS 240 O ) 3.3657 ( PROT GLN 241 N ) 3.3657 ( PROT GLN 241 H ) 2.6925 ( PROT GLN 241 CA ) 3.3657 ( PROT GLN 241 CB ) 2.6925 ( PROT GLN 241 CG ) 2.6925 ( PROT GLN 241 CD ) 2.6925 ( PROT GLN 241 OE1 ) 2.6925 ( PROT GLN 241 NE2 ) 2.6925 ( PROT GLN 241 HE21 ) 2.6925 ( PROT GLN 241 HE22 ) 2.6925 ( PROT GLN 241 C ) 3.3657 ( PROT GLN 241 O ) 3.3657 ( PROT MET 242 N ) 3.3657 ( PROT MET 242 H ) 2.6925 ( PROT MET 242 CA ) 3.3657 ( PROT MET 242 CB ) 2.6925 ( PROT MET 242 CG ) 2.6925 ( PROT MET 242 SD ) 2.6925 ( PROT MET 242 CE ) 2.6925 ( PROT MET 242 C ) 3.3657 ( PROT MET 242 O ) 3.3657 ( PROT LYS 243 N ) 3.3657 ( PROT LYS 243 H ) 2.6925 ( PROT LYS 243 CA ) 3.3657 ( PROT LYS 243 CB ) 2.6925 ( PROT LYS 243 CG ) 2.6925 ( PROT LYS 243 CD ) 2.6925 ( PROT LYS 243 CE ) 2.6925 ( PROT LYS 243 NZ ) 2.6925 ( PROT LYS 243 HZ1 ) 2.6925 ( PROT LYS 243 HZ2 ) 2.6925 ( PROT LYS 243 HZ3 ) 2.6925 ( PROT LYS 243 C ) 3.3657 ( PROT LYS 243 O ) 3.3657 ( PROT ASP 244 N ) 3.3657 ( PROT ASP 244 H ) 2.6925 ( PROT ASP 244 CA ) 3.3657 ( PROT ASP 244 CB ) 2.6925 ( PROT ASP 244 CG ) 2.6925 ( PROT ASP 244 OD1 ) 2.6925 ( PROT ASP 244 OD2 ) 2.6925 ( PROT ASP 244 C ) 3.3657 ( PROT ASP 244 O ) 3.3657 ( PROT LYS 245 N ) 3.3657 ( PROT LYS 245 H ) 2.6925 ( PROT LYS 245 CA ) 3.3657 ( PROT LYS 245 CB ) 2.6925 ( PROT LYS 245 CG ) 2.6925 ( PROT LYS 245 CD ) 2.6925 ( PROT LYS 245 CE ) 2.6925 ( PROT LYS 245 NZ ) 2.6925 ( PROT LYS 245 HZ1 ) 2.6925 ( PROT LYS 245 HZ2 ) 2.6925 ( PROT LYS 245 HZ3 ) 2.6925 ( PROT LYS 245 C ) 3.3657 ( PROT LYS 245 O ) 3.3657 ( PROT GLN 246 N ) 3.3657 ( PROT GLN 246 H ) 2.6925 ( PROT GLN 246 CA ) 3.3657 ( PROT GLN 246 CB ) 2.6925 ( PROT GLN 246 CG ) 2.6925 ( PROT GLN 246 CD ) 2.6925 ( PROT GLN 246 OE1 ) 2.6925 ( PROT GLN 246 NE2 ) 2.6925 ( PROT GLN 246 HE21 ) 2.6925 ( PROT GLN 246 HE22 ) 2.6925 ( PROT GLN 246 C ) 3.3657 ( PROT GLN 246 O ) 3.3657 ( PROT ASP 247 N ) 3.3657 ( PROT ASP 247 H ) 2.6925 ( PROT ASP 247 CA ) 3.3657 ( PROT ASP 247 CB ) 2.6925 ( PROT ASP 247 CG ) 2.6925 ( PROT ASP 247 OD1 ) 2.6925 ( PROT ASP 247 OD2 ) 2.6925 ( PROT ASP 247 C ) 3.3657 ( PROT ASP 247 O ) 3.3657 ( PROT GLU 248 N ) 3.3657 ( PROT GLU 248 H ) 2.6925 ( PROT GLU 248 CA ) 3.3657 ( PROT GLU 248 CB ) 2.6925 ( PROT GLU 248 CG ) 2.6925 ( PROT GLU 248 CD ) 2.6925 ( PROT GLU 248 OE1 ) 2.6925 ( PROT GLU 248 OE2 ) 2.6925 ( PROT GLU 248 C ) 3.3657 ( PROT GLU 248 O ) 3.3657 ( PROT GLU 249 N ) 3.3657 ( PROT GLU 249 H ) 2.6925 ( PROT GLU 249 CA ) 3.3657 ( PROT GLU 249 CB ) 2.6925 ( PROT GLU 249 CG ) 2.6925 ( PROT GLU 249 CD ) 2.6925 ( PROT GLU 249 OE1 ) 2.6925 ( PROT GLU 249 OE2 ) 2.6925 ( PROT GLU 249 C ) 3.3657 ( PROT GLU 249 OT1 ) 2.6925 ( PROT GLU 249 OT2 ) 2.6925 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36022 35.19880 108.53883 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00025 0.00022 0.00042 ROTATION MATRIX 1.000000 -0.000067 0.000016 0.000067 1.000000 -0.000014 -0.000016 0.000014 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 329.7079 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.368048 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.3680" Parameter: A <- "0.3680" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41794 35.27215 108.71582 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00312 0.00251 -0.00187 ROTATION MATRIX 1.000000 -0.000110 -0.000326 0.000110 1.000000 -0.000186 0.000326 0.000186 1.000000 AXIS OF ROTATION IS -0.475662 0.833608 -0.280790 ANGLE IS 0.02 TOTAL SQUARE DIFF IS 42.2025 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.411689 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.3680" RDCMND substituted energy or value "?RMS" to " 0.4117" Parameter: A <- "0.3680 0.4117" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *6000 0.3680 0.4117 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 1563.32" Parameter: H <- "1563.32" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2335.07628 1563.32352 2.02482 ENER INTERN> 275.17346 486.29564 0.00000 268.27852 53.67403 ENER EXTERN> -2201.13050 -1217.36743 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2335.08" Parameter: B <- "-2335.08" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1217.37" Parameter: C <- "-1217.37" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2201.13" Parameter: C <- "-3418.50" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3418.50" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 275.17" Parameter: D <- "275.17" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 486.30" Parameter: D <- " 761.47" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 268.28" Parameter: D <- " 1029.75" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 53.67" Parameter: D <- " 1083.42" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 1083.42" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 6000 ENER= -2335.08 GRMS= 2.02 ELEC= -1217.37 VDW= -2201.13 RDTITL> *EXTERNAL= -3418.50 INTERNAL= 1083.42 USER= 0.00 HARM= 1563.32 RDTITL> *BOND= 275.17 ANGL= 486.30 DIHE= 268.28 IMPR= 53.67 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "6000" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_6000.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_6000.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 6000 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 6000 ENER= -2335.08 GRMS= 2.02 ELEC= -1217.37 VDW= -2201.13 RDTITL> *EXTERNAL= -3418.50 INTERNAL= 1083.42 USER= 0.00 HARM= 1563.32 RDTITL> *BOND= 275.17 ANGL= 486.30 DIHE= 268.28 IMPR= 53.67 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "6000" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_6000.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_6000.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 6000 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 6000 ENER= -2335.08 GRMS= 2.02 ELEC= -1217.37 VDW= -2201.13 RDTITL> *EXTERNAL= -3418.50 INTERNAL= 1083.42 USER= 0.00 HARM= 1563.32 RDTITL> *BOND= 275.17 ANGL= 486.30 DIHE= 268.28 IMPR= 53.67 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 6000 0.3680 0.4117 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "6000" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505503 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505519 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -1318.51906 -1016.55722 0.70791 0.02000 MINI INTERN> 275.17346 486.29564 0.00000 268.27852 53.67403 MINI EXTERN> -2201.13050 -1217.36743 0.00000 0.00000 0.00000 MINI CONSTR> 1016.55722 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -1271.49041 -47.02865 11.02616 0.00360 MINI INTERN> 223.23463 482.19166 0.00000 273.55397 89.44577 MINI EXTERN> -2200.23688 -1234.14094 0.00000 0.00000 0.00000 MINI CONSTR> 1094.46139 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505463 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -1343.71732 72.22691 0.94324 0.00065 MINI INTERN> 211.40928 463.02227 0.00000 269.65769 55.93407 MINI EXTERN> -2203.67966 -1233.67179 0.00000 0.00000 0.00000 MINI CONSTR> 1093.61082 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -1346.01579 2.29847 0.53317 0.00028 MINI INTERN> 211.24601 460.94371 0.00000 269.40820 55.71292 MINI EXTERN> -2204.86291 -1234.05764 0.00000 0.00000 0.00000 MINI CONSTR> 1095.59392 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505458 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -1346.83337 0.81758 0.95889 0.00029 MINI INTERN> 209.91701 458.65468 0.00000 270.50031 55.61464 MINI EXTERN> -2205.64061 -1234.62607 0.00000 0.00000 0.00000 MINI CONSTR> 1098.74667 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -1348.16972 1.33635 0.28342 0.00013 MINI INTERN> 207.77998 459.20950 0.00000 269.61361 55.34839 MINI EXTERN> -2206.14334 -1235.22657 0.00000 0.00000 0.00000 MINI CONSTR> 1101.24871 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505453 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -1348.84736 0.67764 0.23139 0.00013 MINI INTERN> 206.82610 458.11373 0.00000 269.74375 55.29215 MINI EXTERN> -2206.56523 -1235.74254 0.00000 0.00000 0.00000 MINI CONSTR> 1103.48469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -1349.56618 0.71882 0.22447 0.00013 MINI INTERN> 205.54796 457.13403 0.00000 269.80150 55.21224 MINI EXTERN> -2207.01745 -1236.36381 0.00000 0.00000 0.00000 MINI CONSTR> 1106.11935 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505455 ATOM PAIRS WERE FOUND FOR ATOM LIST 37018 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -1350.21451 0.64833 0.44739 0.00014 MINI INTERN> 203.92873 456.54488 0.00000 269.63800 55.21302 MINI EXTERN> -2207.48326 -1237.08008 0.00000 0.00000 0.00000 MINI CONSTR> 1109.02419 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -1350.83810 0.62359 0.27761 0.00014 MINI INTERN> 202.90493 455.53222 0.00000 269.81519 55.04091 MINI EXTERN> -2207.83936 -1237.63250 0.00000 0.00000 0.00000 MINI CONSTR> 1111.34049 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505454 ATOM PAIRS WERE FOUND FOR ATOM LIST 37021 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -1351.40052 0.56241 0.32619 0.00015 MINI INTERN> 201.67016 454.72878 0.00000 269.81608 55.00010 MINI EXTERN> -2208.22425 -1238.26955 0.00000 0.00000 0.00000 MINI CONSTR> 1113.87816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -1351.80030 0.39978 0.49609 0.00016 MINI INTERN> 200.57271 454.15558 0.00000 269.72996 55.06732 MINI EXTERN> -2208.55812 -1238.84353 0.00000 0.00000 0.00000 MINI CONSTR> 1116.07577 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505448 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -1352.28313 0.48283 0.53336 0.00016 MINI INTERN> 199.47033 453.36689 0.00000 269.74514 55.04084 MINI EXTERN> -2208.91778 -1239.46717 0.00000 0.00000 0.00000 MINI CONSTR> 1118.47863 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -1352.69468 0.41155 0.59852 0.00017 MINI INTERN> 198.42565 452.68904 0.00000 269.73762 55.03554 MINI EXTERN> -2209.24885 -1240.05882 0.00000 0.00000 0.00000 MINI CONSTR> 1120.72515 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505447 ATOM PAIRS WERE FOUND FOR ATOM LIST 37023 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -1353.07904 0.38436 0.56029 0.00017 MINI INTERN> 197.62641 452.05384 0.00000 269.78579 54.96402 MINI EXTERN> -2209.51483 -1240.53601 0.00000 0.00000 0.00000 MINI CONSTR> 1122.54175 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -1353.62877 0.54973 0.16466 0.00007 MINI INTERN> 197.09149 450.70442 0.00000 270.22973 54.66341 MINI EXTERN> -2209.81332 -1241.03260 0.00000 0.00000 0.00000 MINI CONSTR> 1124.52810 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505447 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -1353.79667 0.16790 0.60018 0.00019 MINI INTERN> 195.89011 450.80431 0.00000 269.81202 54.90543 MINI EXTERN> -2210.09918 -1241.60967 0.00000 0.00000 0.00000 MINI CONSTR> 1126.50031 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -1354.12369 0.32702 0.62782 0.00019 MINI INTERN> 195.06308 450.21296 0.00000 269.81792 54.88361 MINI EXTERN> -2210.38455 -1242.14448 0.00000 0.00000 0.00000 MINI CONSTR> 1128.42778 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505462 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -1354.65271 0.52902 0.20798 0.00008 MINI INTERN> 194.70567 448.78139 0.00000 270.37841 54.49457 MINI EXTERN> -2210.65821 -1242.60209 0.00000 0.00000 0.00000 MINI CONSTR> 1130.24756 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -1354.91122 0.25851 0.14128 0.00009 MINI INTERN> 194.08914 448.42006 0.00000 270.30586 54.50149 MINI EXTERN> -2210.86938 -1243.01120 0.00000 0.00000 0.00000 MINI CONSTR> 1131.65281 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505452 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -1355.20868 0.29746 0.14055 0.00009 MINI INTERN> 193.38422 447.84794 0.00000 270.33335 54.45809 MINI EXTERN> -2211.13458 -1243.51902 0.00000 0.00000 0.00000 MINI CONSTR> 1133.42132 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -1355.46941 0.26073 0.29036 0.00009 MINI INTERN> 192.75895 447.05842 0.00000 270.52441 54.37147 MINI EXTERN> -2211.41546 -1244.04550 0.00000 0.00000 0.00000 MINI CONSTR> 1135.27831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505447 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -1355.73598 0.26657 0.17129 0.00010 MINI INTERN> 192.09568 446.80386 0.00000 270.41526 54.33933 MINI EXTERN> -2211.63071 -1244.47971 0.00000 0.00000 0.00000 MINI CONSTR> 1136.72032 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -1355.98197 0.24599 0.19670 0.00010 MINI INTERN> 191.49816 446.27214 0.00000 270.45905 54.29357 MINI EXTERN> -2211.87630 -1244.96057 0.00000 0.00000 0.00000 MINI CONSTR> 1138.33198 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505443 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -1356.15755 0.17558 0.31803 0.00010 MINI INTERN> 191.06554 445.65912 0.00000 270.59211 54.26085 MINI EXTERN> -2212.09629 -1245.38305 0.00000 0.00000 0.00000 MINI CONSTR> 1139.74416 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -1356.36734 0.20979 0.34308 0.00011 MINI INTERN> 190.54666 445.17503 0.00000 270.62871 54.22822 MINI EXTERN> -2212.32464 -1245.83603 0.00000 0.00000 0.00000 MINI CONSTR> 1141.21470 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505444 ATOM PAIRS WERE FOUND FOR ATOM LIST 37020 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -1356.55118 0.18384 0.38136 0.00011 MINI INTERN> 190.07244 444.71783 0.00000 270.67439 54.19620 MINI EXTERN> -2212.53816 -1246.26321 0.00000 0.00000 0.00000 MINI CONSTR> 1142.58934 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -1356.72430 0.17312 0.35790 0.00012 MINI INTERN> 189.64808 444.42713 0.00000 270.65714 54.16457 MINI EXTERN> -2212.71212 -1246.61899 0.00000 0.00000 0.00000 MINI CONSTR> 1143.70989 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505435 ATOM PAIRS WERE FOUND FOR ATOM LIST 37021 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -1356.90942 0.18512 0.36266 0.00012 MINI INTERN> 189.18232 444.04038 0.00000 270.66802 54.13038 MINI EXTERN> -2212.91978 -1247.04256 0.00000 0.00000 0.00000 MINI CONSTR> 1145.03182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -1357.14288 0.23346 0.11375 0.00005 MINI INTERN> 188.55951 444.20200 0.00000 270.33171 54.15304 MINI EXTERN> -2213.09189 -1247.42888 0.00000 0.00000 0.00000 MINI CONSTR> 1146.13164 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505435 ATOM PAIRS WERE FOUND FOR ATOM LIST 37017 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -1357.20697 0.06409 0.39406 0.00013 MINI INTERN> 188.42455 443.34707 0.00000 270.70661 54.07766 MINI EXTERN> -2213.27968 -1247.78203 0.00000 0.00000 0.00000 MINI CONSTR> 1147.29884 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -1357.35520 0.14823 0.41523 0.00013 MINI INTERN> 188.03998 442.98710 0.00000 270.72961 54.04931 MINI EXTERN> -2213.46946 -1248.17549 0.00000 0.00000 0.00000 MINI CONSTR> 1148.48375 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505433 ATOM PAIRS WERE FOUND FOR ATOM LIST 37016 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -1357.59590 0.24070 0.14133 0.00006 MINI INTERN> 187.36796 443.34129 0.00000 270.29230 54.07389 MINI EXTERN> -2213.63263 -1248.56094 0.00000 0.00000 0.00000 MINI CONSTR> 1149.52223 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -1357.71379 0.11789 0.09363 0.00006 MINI INTERN> 187.15048 442.98808 0.00000 270.35719 54.03799 MINI EXTERN> -2213.77163 -1248.84660 0.00000 0.00000 0.00000 MINI CONSTR> 1150.37069 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505429 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -1357.85212 0.13833 0.09326 0.00006 MINI INTERN> 186.80152 442.70418 0.00000 270.35078 54.01237 MINI EXTERN> -2213.94626 -1249.21746 0.00000 0.00000 0.00000 MINI CONSTR> 1151.44274 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -1357.97630 0.12418 0.19396 0.00006 MINI INTERN> 186.35642 442.59362 0.00000 270.23635 54.02295 MINI EXTERN> -2214.12891 -1249.61885 0.00000 0.00000 0.00000 MINI CONSTR> 1152.56212 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505435 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -1358.10082 0.12452 0.11712 0.00007 MINI INTERN> 186.12625 442.26144 0.00000 270.30278 53.96307 MINI EXTERN> -2214.27344 -1249.92297 0.00000 0.00000 0.00000 MINI CONSTR> 1153.44205 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -1358.21696 0.11614 0.13421 0.00007 MINI INTERN> 185.81460 442.04133 0.00000 270.27916 53.94548 MINI EXTERN> -2214.43311 -1250.27022 0.00000 0.00000 0.00000 MINI CONSTR> 1154.40580 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505442 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -1358.30231 0.08535 0.21520 0.00007 MINI INTERN> 185.51110 441.92761 0.00000 270.20381 53.96328 MINI EXTERN> -2214.57507 -1250.58530 0.00000 0.00000 0.00000 MINI CONSTR> 1155.25226 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -1358.40594 0.10363 0.22704 0.00007 MINI INTERN> 185.24259 441.71167 0.00000 270.18828 53.94751 MINI EXTERN> -2214.72537 -1250.91420 0.00000 0.00000 0.00000 MINI CONSTR> 1156.14358 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -1358.49972 0.09378 0.25167 0.00008 MINI INTERN> 184.97780 441.52766 0.00000 270.16189 53.93759 MINI EXTERN> -2214.86990 -1251.23419 0.00000 0.00000 0.00000 MINI CONSTR> 1156.99943 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -1358.58623 0.08651 0.23992 0.00008 MINI INTERN> 184.77535 441.34250 0.00000 270.16376 53.91256 MINI EXTERN> -2214.98988 -1251.49886 0.00000 0.00000 0.00000 MINI CONSTR> 1157.70834 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505429 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -1358.67620 0.08996 0.24622 0.00008 MINI INTERN> 184.54381 441.15747 0.00000 270.15055 53.89475 MINI EXTERN> -2215.12570 -1251.80121 0.00000 0.00000 0.00000 MINI CONSTR> 1158.50413 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -1358.79109 0.11489 0.07727 0.00004 MINI INTERN> 184.50262 440.65660 0.00000 270.35301 53.78578 MINI EXTERN> -2215.24930 -1252.05376 0.00000 0.00000 0.00000 MINI CONSTR> 1159.21396 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -1358.82876 0.03767 0.26928 0.00009 MINI INTERN> 184.13942 440.84562 0.00000 270.11624 53.87092 MINI EXTERN> -2215.36856 -1252.34675 0.00000 0.00000 0.00000 MINI CONSTR> 1159.91435 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -1358.90590 0.07713 0.27915 0.00009 MINI INTERN> 183.93813 440.68704 0.00000 270.09915 53.85755 MINI EXTERN> -2215.49388 -1252.63021 0.00000 0.00000 0.00000 MINI CONSTR> 1160.63633 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37009 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -1359.02815 0.12225 0.08393 0.00004 MINI INTERN> 183.92862 440.13931 0.00000 270.34172 53.72101 MINI EXTERN> -2215.61856 -1252.88499 0.00000 0.00000 0.00000 MINI CONSTR> 1161.34475 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -1359.09087 0.06272 0.06783 0.00004 MINI INTERN> 183.77034 440.03787 0.00000 270.30843 53.71875 MINI EXTERN> -2215.71638 -1253.10991 0.00000 0.00000 0.00000 MINI CONSTR> 1161.90004 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505426 ATOM PAIRS WERE FOUND FOR ATOM LIST 37013 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -1359.16097 0.07010 0.06674 0.00004 MINI INTERN> 183.60369 439.88851 0.00000 270.29888 53.70217 MINI EXTERN> -2215.83034 -1253.37032 0.00000 0.00000 0.00000 MINI CONSTR> 1162.54644 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -1359.23111 0.07014 0.12032 0.00004 MINI INTERN> 183.46516 439.63319 0.00000 270.35489 53.66296 MINI EXTERN> -2215.95889 -1253.65807 0.00000 0.00000 0.00000 MINI CONSTR> 1163.26964 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505434 ATOM PAIRS WERE FOUND FOR ATOM LIST 37015 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -1359.29412 0.06301 0.08309 0.00005 MINI INTERN> 183.29680 439.57358 0.00000 270.30535 53.65590 MINI EXTERN> -2216.05523 -1253.88509 0.00000 0.00000 0.00000 MINI CONSTR> 1163.81457 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -1359.35700 0.06287 0.08273 0.00005 MINI INTERN> 183.14864 439.44218 0.00000 270.29450 53.63985 MINI EXTERN> -2216.16236 -1254.13336 0.00000 0.00000 0.00000 MINI CONSTR> 1164.41354 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505437 ATOM PAIRS WERE FOUND FOR ATOM LIST 37011 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -1359.41754 0.06054 0.09161 0.00005 MINI INTERN> 183.01191 439.29810 0.00000 270.29354 53.62163 MINI EXTERN> -2216.26913 -1254.38080 0.00000 0.00000 0.00000 MINI CONSTR> 1165.00721 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -1359.46313 0.04560 0.15284 0.00005 MINI INTERN> 182.92818 439.09020 0.00000 270.34319 53.59803 MINI EXTERN> -2216.36832 -1254.60565 0.00000 0.00000 0.00000 MINI CONSTR> 1165.55124 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505433 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -1359.51728 0.05414 0.15979 0.00005 MINI INTERN> 182.80716 438.96208 0.00000 270.33825 53.58400 MINI EXTERN> -2216.46779 -1254.83799 0.00000 0.00000 0.00000 MINI CONSTR> 1166.09702 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -1359.56752 0.05025 0.17487 0.00006 MINI INTERN> 182.69479 438.83010 0.00000 270.34016 53.56876 MINI EXTERN> -2216.56500 -1255.06557 0.00000 0.00000 0.00000 MINI CONSTR> 1166.62924 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37008 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -1359.61404 0.04652 0.16787 0.00006 MINI INTERN> 182.58587 438.74926 0.00000 270.32250 53.55746 MINI EXTERN> -2216.64694 -1255.26031 0.00000 0.00000 0.00000 MINI CONSTR> 1167.07812 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -1359.66137 0.04733 0.17530 0.00006 MINI INTERN> 182.47905 438.63958 0.00000 270.31688 53.54373 MINI EXTERN> -2216.73799 -1255.47576 0.00000 0.00000 0.00000 MINI CONSTR> 1167.57314 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505428 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -1359.70856 0.04719 0.17767 0.00006 MINI INTERN> 182.37360 438.53829 0.00000 270.30634 53.53134 MINI EXTERN> -2216.82782 -1255.68956 0.00000 0.00000 0.00000 MINI CONSTR> 1168.05924 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -1359.76812 0.05956 0.05714 0.00003 MINI INTERN> 182.16791 438.69948 0.00000 270.12797 53.55988 MINI EXTERN> -2216.90218 -1255.88482 0.00000 0.00000 0.00000 MINI CONSTR> 1168.46365 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505424 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -1359.78654 0.01842 0.19639 0.00007 MINI INTERN> 182.20281 438.34434 0.00000 270.29983 53.50861 MINI EXTERN> -2216.98647 -1256.06777 0.00000 0.00000 0.00000 MINI CONSTR> 1168.91210 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -1359.82739 0.04085 0.20484 0.00007 MINI INTERN> 182.11364 438.24599 0.00000 270.29427 53.49667 MINI EXTERN> -2217.07074 -1256.26985 0.00000 0.00000 0.00000 MINI CONSTR> 1169.36262 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -1359.89273 0.06534 0.06435 0.00003 MINI INTERN> 181.87800 438.47501 0.00000 270.07436 53.52945 MINI EXTERN> -2217.14579 -1256.47315 0.00000 0.00000 0.00000 MINI CONSTR> 1169.76940 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -1359.92602 0.03328 0.04918 0.00003 MINI INTERN> 181.82866 438.36915 0.00000 270.08721 53.51574 MINI EXTERN> -2217.21057 -1256.62735 0.00000 0.00000 0.00000 MINI CONSTR> 1170.11115 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505422 ATOM PAIRS WERE FOUND FOR ATOM LIST 37003 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -1359.96433 0.03831 0.04850 0.00003 MINI INTERN> 181.74617 438.29351 0.00000 270.07317 53.50595 MINI EXTERN> -2217.28780 -1256.81512 0.00000 0.00000 0.00000 MINI CONSTR> 1170.51979 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -1360.00345 0.03912 0.08641 0.00003 MINI INTERN> 181.61944 438.28724 0.00000 270.00914 53.51007 MINI EXTERN> -2217.37388 -1257.03019 0.00000 0.00000 0.00000 MINI CONSTR> 1170.97471 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505422 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -1360.03761 0.03416 0.06228 0.00003 MINI INTERN> 181.56700 438.19021 0.00000 270.02071 53.49142 MINI EXTERN> -2217.43985 -1257.18936 0.00000 0.00000 0.00000 MINI CONSTR> 1171.32226 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -1360.07177 0.03417 0.06274 0.00004 MINI INTERN> 181.49374 438.12594 0.00000 270.00560 53.48252 MINI EXTERN> -2217.51133 -1257.36505 0.00000 0.00000 0.00000 MINI CONSTR> 1171.69680 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505430 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -1360.10466 0.03289 0.07020 0.00004 MINI INTERN> 181.41736 438.07445 0.00000 269.98285 53.47662 MINI EXTERN> -2217.58209 -1257.54034 0.00000 0.00000 0.00000 MINI CONSTR> 1172.06649 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -1360.12984 0.02517 0.11255 0.00004 MINI INTERN> 181.32823 438.07493 0.00000 269.93056 53.48562 MINI EXTERN> -2217.64641 -1257.70322 0.00000 0.00000 0.00000 MINI CONSTR> 1172.40044 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505425 ATOM PAIRS WERE FOUND FOR ATOM LIST 36996 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -1360.16040 0.03057 0.11611 0.00004 MINI INTERN> 181.26331 438.01896 0.00000 269.91328 53.47923 MINI EXTERN> -2217.71374 -1257.87015 0.00000 0.00000 0.00000 MINI CONSTR> 1172.74870 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -1360.18948 0.02908 0.12534 0.00004 MINI INTERN> 181.19571 437.97288 0.00000 269.89089 53.47481 MINI EXTERN> -2217.78041 -1258.03666 0.00000 0.00000 0.00000 MINI CONSTR> 1173.09330 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 36996 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -1360.21580 0.02632 0.13868 0.00004 MINI INTERN> 181.12962 437.93643 0.00000 269.86561 53.47237 MINI EXTERN> -2217.84350 -1258.19519 0.00000 0.00000 0.00000 MINI CONSTR> 1173.41885 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -1360.24096 0.02515 0.13033 0.00004 MINI INTERN> 181.08559 437.88278 0.00000 269.86018 53.46243 MINI EXTERN> -2217.89628 -1258.32639 0.00000 0.00000 0.00000 MINI CONSTR> 1173.69074 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505428 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -1360.26782 0.02686 0.13398 0.00005 MINI INTERN> 181.02793 437.83707 0.00000 269.84259 53.45628 MINI EXTERN> -2217.95815 -1258.48171 0.00000 0.00000 0.00000 MINI CONSTR> 1174.00818 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -1360.30262 0.03480 0.04149 0.00002 MINI INTERN> 181.06468 437.61059 0.00000 269.94691 53.40546 MINI EXTERN> -2218.01510 -1258.61127 0.00000 0.00000 0.00000 MINI CONSTR> 1174.29611 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505426 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -1360.31436 0.01174 0.14610 0.00005 MINI INTERN> 180.92491 437.76221 0.00000 269.80568 53.44829 MINI EXTERN> -2218.06951 -1258.76272 0.00000 0.00000 0.00000 MINI CONSTR> 1174.57678 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -1360.33791 0.02356 0.15117 0.00005 MINI INTERN> 180.87425 437.72367 0.00000 269.78735 53.44377 MINI EXTERN> -2218.12640 -1258.90670 0.00000 0.00000 0.00000 MINI CONSTR> 1174.86614 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 36998 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -1360.36031 0.02240 0.15945 0.00005 MINI INTERN> 180.82289 437.69045 0.00000 269.76629 53.44065 MINI EXTERN> -2218.18271 -1259.04993 0.00000 0.00000 0.00000 MINI CONSTR> 1175.15206 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -1360.39732 0.03701 0.05303 0.00002 MINI INTERN> 180.89052 437.41083 0.00000 269.91022 53.37260 MINI EXTERN> -2218.23757 -1259.17119 0.00000 0.00000 0.00000 MINI CONSTR> 1175.42727 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 36995 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -1360.41602 0.01869 0.03682 0.00002 MINI INTERN> 180.84209 437.41160 0.00000 269.87526 53.37625 MINI EXTERN> -2218.27939 -1259.27995 0.00000 0.00000 0.00000 MINI CONSTR> 1175.63813 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -1360.43813 0.02212 0.03659 0.00002 MINI INTERN> 180.80109 437.37056 0.00000 269.86191 53.36998 MINI EXTERN> -2218.33253 -1259.41511 0.00000 0.00000 0.00000 MINI CONSTR> 1175.90596 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505417 ATOM PAIRS WERE FOUND FOR ATOM LIST 36998 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -1360.46008 0.02195 0.06902 0.00003 MINI INTERN> 180.78328 437.26883 0.00000 269.88655 53.35093 MINI EXTERN> -2218.39225 -1259.56280 0.00000 0.00000 0.00000 MINI CONSTR> 1176.20537 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -1360.48004 0.01996 0.04674 0.00003 MINI INTERN> 180.73173 437.27302 0.00000 269.85060 53.35138 MINI EXTERN> -2218.43629 -1259.67824 0.00000 0.00000 0.00000 MINI CONSTR> 1176.42776 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505419 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -1360.49993 0.01989 0.04767 0.00003 MINI INTERN> 180.69582 437.23612 0.00000 269.83809 53.34532 MINI EXTERN> -2218.48557 -1259.80440 0.00000 0.00000 0.00000 MINI CONSTR> 1176.67471 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -1360.51903 0.01910 0.05418 0.00003 MINI INTERN> 180.66531 437.19099 0.00000 269.83153 53.33780 MINI EXTERN> -2218.53442 -1259.92903 0.00000 0.00000 0.00000 MINI CONSTR> 1176.91879 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -1360.53360 0.01457 0.08600 0.00003 MINI INTERN> 180.65619 437.11340 0.00000 269.84965 53.32607 MINI EXTERN> -2218.57932 -1260.04094 0.00000 0.00000 0.00000 MINI CONSTR> 1177.14134 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -1360.55147 0.01787 0.08923 0.00003 MINI INTERN> 180.62642 437.07652 0.00000 269.83900 53.32063 MINI EXTERN> -2218.62571 -1260.16007 0.00000 0.00000 0.00000 MINI CONSTR> 1177.37174 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -1360.56843 0.01696 0.09678 0.00003 MINI INTERN> 180.59966 437.03538 0.00000 269.83206 53.31427 MINI EXTERN> -2218.67163 -1260.27794 0.00000 0.00000 0.00000 MINI CONSTR> 1177.59978 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -1360.58390 0.01547 0.10644 0.00003 MINI INTERN> 180.57610 436.99402 0.00000 269.82744 53.30782 MINI EXTERN> -2218.71505 -1260.38944 0.00000 0.00000 0.00000 MINI CONSTR> 1177.81521 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505423 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -1360.59880 0.01490 0.09991 0.00003 MINI INTERN> 180.54673 436.97982 0.00000 269.81000 53.30489 MINI EXTERN> -2218.75121 -1260.48395 0.00000 0.00000 0.00000 MINI CONSTR> 1177.99491 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -1360.61478 0.01597 0.10310 0.00004 MINI INTERN> 180.51987 436.94848 0.00000 269.79915 53.29959 MINI EXTERN> -2218.79417 -1260.59527 0.00000 0.00000 0.00000 MINI CONSTR> 1178.20758 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505415 ATOM PAIRS WERE FOUND FOR ATOM LIST 36998 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -1360.63567 0.02089 0.03160 0.00002 MINI INTERN> 180.43039 437.06225 0.00000 269.69378 53.32017 MINI EXTERN> -2218.83041 -1260.69975 0.00000 0.00000 0.00000 MINI CONSTR> 1178.38790 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -1360.64296 0.00729 0.11237 0.00004 MINI INTERN> 180.47517 436.88686 0.00000 269.78192 53.28995 MINI EXTERN> -2218.87248 -1260.79832 0.00000 0.00000 0.00000 MINI CONSTR> 1178.59393 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505417 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -1360.65704 0.01408 0.11613 0.00004 MINI INTERN> 180.45275 436.85770 0.00000 269.77214 53.28529 MINI EXTERN> -2218.91177 -1260.90055 0.00000 0.00000 0.00000 MINI CONSTR> 1178.78739 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -1360.67056 0.01351 0.12214 0.00004 MINI INTERN> 180.43213 436.82620 0.00000 269.76421 53.28031 MINI EXTERN> -2218.95089 -1261.00235 0.00000 0.00000 0.00000 MINI CONSTR> 1178.97985 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -1360.69278 0.02222 0.04012 0.00002 MINI INTERN> 180.32095 436.99281 0.00000 269.62649 53.30821 MINI EXTERN> -2218.98441 -1261.10411 0.00000 0.00000 0.00000 MINI CONSTR> 1179.14729 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -1360.70417 0.01139 0.02871 0.00002 MINI INTERN> 180.31627 436.94723 0.00000 269.63333 53.30039 MINI EXTERN> -2219.01448 -1261.18102 0.00000 0.00000 0.00000 MINI CONSTR> 1179.29411 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37000 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -1360.71764 0.01347 0.02837 0.00002 MINI INTERN> 180.29399 436.92594 0.00000 269.61994 53.29672 MINI EXTERN> -2219.05148 -1261.27828 0.00000 0.00000 0.00000 MINI CONSTR> 1179.47553 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -1360.73088 0.01324 0.02874 0.00002 MINI INTERN> 180.27100 436.90774 0.00000 269.60470 53.29369 MINI EXTERN> -2219.08815 -1261.37505 0.00000 0.00000 0.00000 MINI CONSTR> 1179.65520 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -1360.74304 0.01216 0.05868 0.00002 MINI INTERN> 180.22313 436.94039 0.00000 269.55565 53.30109 MINI EXTERN> -2219.12631 -1261.47959 0.00000 0.00000 0.00000 MINI CONSTR> 1179.84260 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -1360.74304 0.01216 0.05868 0.00002 STPD INTERN> 180.22313 436.94039 0.00000 269.55565 53.30109 STPD EXTERN> -2219.12631 -1261.47959 0.00000 0.00000 0.00000 STPD CONSTR> 1179.84260 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505420 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -1360.74304 0.01216 0.05868 0.00000 MINI INTERN> 180.22313 436.94039 0.00000 269.55565 53.30109 MINI EXTERN> -2219.12631 -1261.47959 0.00000 0.00000 0.00000 MINI CONSTR> 1179.84260 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -1361.19133 0.44830 0.01983 0.00414 MINI INTERN> 178.85672 435.57367 0.00000 268.65492 53.05310 MINI EXTERN> -2221.58839 -1267.90118 0.00000 0.00000 0.00000 MINI CONSTR> 1192.15982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -1361.24348 0.05214 0.07399 0.03096 MINI INTERN> 179.62724 436.26724 0.00000 268.36686 53.04161 MINI EXTERN> -2221.20168 -1267.95977 0.00000 0.00000 0.00000 MINI CONSTR> 1190.61503 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -1361.28757 0.04409 0.02587 0.01224 MINI INTERN> 180.14649 436.68285 0.00000 268.10173 53.14481 MINI EXTERN> -2221.16027 -1267.57671 0.00000 0.00000 0.00000 MINI CONSTR> 1189.37353 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -1361.29786 0.01029 0.02853 0.00717 MINI INTERN> 179.98462 436.63494 0.00000 268.05610 53.14172 MINI EXTERN> -2221.30290 -1267.43114 0.00000 0.00000 0.00000 MINI CONSTR> 1189.61880 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -1361.31051 0.01265 0.02768 0.01045 MINI INTERN> 179.58530 436.47780 0.00000 268.00586 53.12726 MINI EXTERN> -2221.40437 -1267.42471 0.00000 0.00000 0.00000 MINI CONSTR> 1190.32235 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -1361.31825 0.00774 0.02157 0.00579 MINI INTERN> 179.37953 436.21912 0.00000 268.00096 53.12429 MINI EXTERN> -2221.35041 -1267.45250 0.00000 0.00000 0.00000 MINI CONSTR> 1190.76076 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -1361.32195 0.00370 0.01560 0.00324 MINI INTERN> 179.31249 436.16624 0.00000 267.99320 53.09792 MINI EXTERN> -2221.27934 -1267.47024 0.00000 0.00000 0.00000 MINI CONSTR> 1190.85779 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -1361.32458 0.00263 0.01270 0.00332 MINI INTERN> 179.39076 436.21227 0.00000 268.00455 53.09341 MINI EXTERN> -2221.26856 -1267.47824 0.00000 0.00000 0.00000 MINI CONSTR> 1190.72123 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 42 -1361.32553 0.00095 0.00941 0.02000 CONJ INTERN> 179.42585 436.26668 0.00000 267.99450 53.09723 CONJ EXTERN> -2221.27211 -1267.46316 0.00000 0.00000 0.00000 CONJ CONSTR> 1190.62548 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "6600" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 1.7502 ( PROT GLY 1 HT2 ) 1.7502 ( PROT GLY 1 N ) 2.1877 ( PROT GLY 1 HT3 ) 1.7502 ( PROT GLY 1 CA ) 2.1877 ( PROT GLY 1 C ) 2.1877 ( PROT GLY 1 O ) 2.1877 ( PROT SER 2 N ) 2.1877 ( PROT SER 2 H ) 1.7502 ( PROT SER 2 CA ) 2.1877 ( PROT SER 2 CB ) 1.7502 ( PROT SER 2 OG ) 1.7502 ( PROT SER 2 HG ) 1.7502 ( PROT SER 2 C ) 2.1877 ( PROT SER 2 O ) 2.1877 ( PROT GLU 3 N ) 2.1877 ( PROT GLU 3 H ) 1.7502 ( PROT GLU 3 CA ) 2.1877 ( PROT GLU 3 CB ) 1.7502 ( PROT GLU 3 CG ) 1.7502 ( PROT GLU 3 CD ) 1.7502 ( PROT GLU 3 OE1 ) 1.7502 ( PROT GLU 3 OE2 ) 1.7502 ( PROT GLU 3 C ) 2.1877 ( PROT GLU 3 O ) 2.1877 ( PROT PRO 4 N ) 2.1877 ( PROT PRO 4 CD ) 1.7502 ( PROT PRO 4 CA ) 2.1877 ( PROT PRO 4 CB ) 1.7502 ( PROT PRO 4 CG ) 1.7502 ( PROT PRO 4 C ) 2.1877 ( PROT PRO 4 O ) 2.1877 ( PROT ALA 5 N ) 2.1877 ( PROT ALA 5 H ) 1.7502 ( PROT ALA 5 CA ) 2.1877 ( PROT ALA 5 CB ) 1.7502 ( PROT ALA 5 C ) 2.1877 ( PROT ALA 5 O ) 2.1877 ( PROT VAL 6 N ) 2.1877 ( PROT VAL 6 H ) 1.7502 ( PROT VAL 6 CA ) 2.1877 ( PROT VAL 6 CB ) 1.7502 ( PROT VAL 6 CG1 ) 1.7502 ( PROT VAL 6 CG2 ) 1.7502 ( PROT VAL 6 C ) 2.1877 ( PROT VAL 6 O ) 2.1877 ( PROT TYR 7 N ) 2.1877 ( PROT TYR 7 H ) 1.7502 ( PROT TYR 7 CA ) 2.1877 ( PROT TYR 7 CB ) 1.7502 ( PROT TYR 7 CG ) 1.7502 ( PROT TYR 7 CD1 ) 1.7502 ( PROT TYR 7 CE1 ) 1.7502 ( PROT TYR 7 CD2 ) 1.7502 ( PROT TYR 7 CE2 ) 1.7502 ( PROT TYR 7 CZ ) 1.7502 ( PROT TYR 7 OH ) 1.7502 ( PROT TYR 7 HH ) 1.7502 ( PROT TYR 7 C ) 2.1877 ( PROT TYR 7 O ) 2.1877 ( PROT PHE 8 N ) 2.1877 ( PROT PHE 8 H ) 1.7502 ( PROT PHE 8 CA ) 2.1877 ( PROT PHE 8 CB ) 1.7502 ( PROT PHE 8 CG ) 1.7502 ( PROT PHE 8 CD1 ) 1.7502 ( PROT PHE 8 CD2 ) 1.7502 ( PROT PHE 8 CE1 ) 1.7502 ( PROT PHE 8 CE2 ) 1.7502 ( PROT PHE 8 CZ ) 1.7502 ( PROT PHE 8 C ) 2.1877 ( PROT PHE 8 O ) 2.1877 ( PROT LYS 9 N ) 2.1877 ( PROT LYS 9 H ) 1.7502 ( PROT LYS 9 CA ) 2.1877 ( PROT LYS 9 CB ) 1.7502 ( PROT LYS 9 CG ) 1.7502 ( PROT LYS 9 CD ) 1.7502 ( PROT LYS 9 CE ) 1.7502 ( PROT LYS 9 NZ ) 1.7502 ( PROT LYS 9 HZ1 ) 1.7502 ( PROT LYS 9 HZ2 ) 1.7502 ( PROT LYS 9 HZ3 ) 1.7502 ( PROT LYS 9 C ) 2.1877 ( PROT LYS 9 O ) 2.1877 ( PROT GLU 10 N ) 2.1877 ( PROT GLU 10 H ) 1.7502 ( PROT GLU 10 CA ) 2.1877 ( PROT GLU 10 CB ) 1.7502 ( PROT GLU 10 CG ) 1.7502 ( PROT GLU 10 CD ) 1.7502 ( PROT GLU 10 OE1 ) 1.7502 ( PROT GLU 10 OE2 ) 1.7502 ( PROT GLU 10 C ) 2.1877 ( PROT GLU 10 O ) 2.1877 ( PROT GLN 11 N ) 2.1877 ( PROT GLN 11 H ) 1.7502 ( PROT GLN 11 CA ) 2.1877 ( PROT GLN 11 CB ) 1.7502 ( PROT GLN 11 CG ) 1.7502 ( PROT GLN 11 CD ) 1.7502 ( PROT GLN 11 OE1 ) 1.7502 ( PROT GLN 11 NE2 ) 1.7502 ( PROT GLN 11 HE21 ) 1.7502 ( PROT GLN 11 HE22 ) 1.7502 ( PROT GLN 11 C ) 2.1877 ( PROT GLN 11 O ) 2.1877 ( PROT PHE 12 N ) 2.1877 ( PROT PHE 12 H ) 1.7502 ( PROT PHE 12 CA ) 2.1877 ( PROT PHE 12 CB ) 1.7502 ( PROT PHE 12 CG ) 1.7502 ( PROT PHE 12 CD1 ) 1.7502 ( PROT PHE 12 CD2 ) 1.7502 ( PROT PHE 12 CE1 ) 1.7502 ( PROT PHE 12 CE2 ) 1.7502 ( PROT PHE 12 CZ ) 1.7502 ( PROT PHE 12 C ) 2.1877 ( PROT PHE 12 O ) 2.1877 ( PROT LEU 13 N ) 2.1877 ( PROT LEU 13 H ) 1.7502 ( PROT LEU 13 CA ) 2.1877 ( PROT LEU 13 CB ) 1.7502 ( PROT LEU 13 CG ) 1.7502 ( PROT LEU 13 CD1 ) 1.7502 ( PROT LEU 13 CD2 ) 1.7502 ( PROT LEU 13 C ) 2.1877 ( PROT LEU 13 O ) 2.1877 ( PROT ASP 14 N ) 2.1877 ( PROT ASP 14 H ) 1.7502 ( PROT ASP 14 CA ) 2.1877 ( PROT ASP 14 CB ) 1.7502 ( PROT ASP 14 CG ) 1.7502 ( PROT ASP 14 OD1 ) 1.7502 ( PROT ASP 14 OD2 ) 1.7502 ( PROT ASP 14 C ) 2.1877 ( PROT ASP 14 O ) 2.1877 ( PROT GLY 15 N ) 2.1877 ( PROT GLY 15 H ) 1.7502 ( PROT GLY 15 CA ) 2.1877 ( PROT GLY 15 C ) 2.1877 ( PROT GLY 15 O ) 2.1877 ( PROT ASP 16 N ) 2.1877 ( PROT ASP 16 H ) 1.7502 ( PROT ASP 16 CA ) 2.1877 ( PROT ASP 16 CB ) 1.7502 ( PROT ASP 16 CG ) 1.7502 ( PROT ASP 16 OD1 ) 1.7502 ( PROT ASP 16 OD2 ) 1.7502 ( PROT ASP 16 C ) 2.1877 ( PROT ASP 16 O ) 2.1877 ( PROT GLY 17 N ) 2.1877 ( PROT GLY 17 H ) 1.7502 ( PROT GLY 17 CA ) 2.1877 ( PROT GLY 17 C ) 2.1877 ( PROT GLY 17 O ) 2.1877 ( PROT TRP 18 N ) 2.1877 ( PROT TRP 18 H ) 1.7502 ( PROT TRP 18 CA ) 2.1877 ( PROT TRP 18 CB ) 1.7502 ( PROT TRP 18 CG ) 1.7502 ( PROT TRP 18 CD2 ) 1.7502 ( PROT TRP 18 CE2 ) 1.7502 ( PROT TRP 18 CE3 ) 1.7502 ( PROT TRP 18 CD1 ) 1.7502 ( PROT TRP 18 NE1 ) 1.7502 ( PROT TRP 18 HE1 ) 1.7502 ( PROT TRP 18 CZ2 ) 1.7502 ( PROT TRP 18 CZ3 ) 1.7502 ( PROT TRP 18 CH2 ) 1.7502 ( PROT TRP 18 C ) 2.1877 ( PROT TRP 18 O ) 2.1877 ( PROT THR 19 N ) 2.1877 ( PROT THR 19 H ) 1.7502 ( PROT THR 19 CA ) 2.1877 ( PROT THR 19 CB ) 1.7502 ( PROT THR 19 OG1 ) 1.7502 ( PROT THR 19 HG1 ) 1.7502 ( PROT THR 19 CG2 ) 1.7502 ( PROT THR 19 C ) 2.1877 ( PROT THR 19 O ) 2.1877 ( PROT SER 20 N ) 2.1877 ( PROT SER 20 H ) 1.7502 ( PROT SER 20 CA ) 2.1877 ( PROT SER 20 CB ) 1.7502 ( PROT SER 20 OG ) 1.7502 ( PROT SER 20 HG ) 1.7502 ( PROT SER 20 C ) 2.1877 ( PROT SER 20 O ) 2.1877 ( PROT ARG 21 N ) 2.1877 ( PROT ARG 21 H ) 1.7502 ( PROT ARG 21 CA ) 2.1877 ( PROT ARG 21 CB ) 1.7502 ( PROT ARG 21 CG ) 1.7502 ( PROT ARG 21 CD ) 1.7502 ( PROT ARG 21 NE ) 1.7502 ( PROT ARG 21 HE ) 1.7502 ( PROT ARG 21 CZ ) 1.7502 ( PROT ARG 21 NH1 ) 1.7502 ( PROT ARG 21 HH11 ) 1.7502 ( PROT ARG 21 HH12 ) 1.7502 ( PROT ARG 21 NH2 ) 1.7502 ( PROT ARG 21 HH21 ) 1.7502 ( PROT ARG 21 HH22 ) 1.7502 ( PROT ARG 21 C ) 2.1877 ( PROT ARG 21 O ) 2.1877 ( PROT TRP 22 N ) 2.1877 ( PROT TRP 22 H ) 1.7502 ( PROT TRP 22 CA ) 2.1877 ( PROT TRP 22 CB ) 1.7502 ( PROT TRP 22 CG ) 1.7502 ( PROT TRP 22 CD2 ) 1.7502 ( PROT TRP 22 CE2 ) 1.7502 ( PROT TRP 22 CE3 ) 1.7502 ( PROT TRP 22 CD1 ) 1.7502 ( PROT TRP 22 NE1 ) 1.7502 ( PROT TRP 22 HE1 ) 1.7502 ( PROT TRP 22 CZ2 ) 1.7502 ( PROT TRP 22 CZ3 ) 1.7502 ( PROT TRP 22 CH2 ) 1.7502 ( PROT TRP 22 C ) 2.1877 ( PROT TRP 22 O ) 2.1877 ( PROT ILE 23 N ) 2.1877 ( PROT ILE 23 H ) 1.7502 ( PROT ILE 23 CA ) 2.1877 ( PROT ILE 23 CB ) 1.7502 ( PROT ILE 23 CG2 ) 1.7502 ( PROT ILE 23 CG1 ) 1.7502 ( PROT ILE 23 CD ) 1.7502 ( PROT ILE 23 C ) 2.1877 ( PROT ILE 23 O ) 2.1877 ( PROT GLU 24 N ) 2.1877 ( PROT GLU 24 H ) 1.7502 ( PROT GLU 24 CA ) 2.1877 ( PROT GLU 24 CB ) 1.7502 ( PROT GLU 24 CG ) 1.7502 ( PROT GLU 24 CD ) 1.7502 ( PROT GLU 24 OE1 ) 1.7502 ( PROT GLU 24 OE2 ) 1.7502 ( PROT GLU 24 C ) 2.1877 ( PROT GLU 24 O ) 2.1877 ( PROT SER 25 N ) 2.1877 ( PROT SER 25 H ) 1.7502 ( PROT SER 25 CA ) 2.1877 ( PROT SER 25 CB ) 1.7502 ( PROT SER 25 OG ) 1.7502 ( PROT SER 25 HG ) 1.7502 ( PROT SER 25 C ) 2.1877 ( PROT SER 25 O ) 2.1877 ( PROT LYS 26 N ) 2.1877 ( PROT LYS 26 H ) 1.7502 ( PROT LYS 26 CA ) 2.1877 ( PROT LYS 26 CB ) 1.7502 ( PROT LYS 26 CG ) 1.7502 ( PROT LYS 26 CD ) 1.7502 ( PROT LYS 26 CE ) 1.7502 ( PROT LYS 26 NZ ) 1.7502 ( PROT LYS 26 HZ1 ) 1.7502 ( PROT LYS 26 HZ2 ) 1.7502 ( PROT LYS 26 HZ3 ) 1.7502 ( PROT LYS 26 C ) 2.1877 ( PROT LYS 26 O ) 2.1877 ( PROT HIS 27 N ) 2.1877 ( PROT HIS 27 H ) 1.7502 ( PROT HIS 27 CA ) 2.1877 ( PROT HIS 27 CB ) 1.7502 ( PROT HIS 27 CG ) 1.7502 ( PROT HIS 27 ND1 ) 1.7502 ( PROT HIS 27 HD1 ) 1.7502 ( PROT HIS 27 CD2 ) 1.7502 ( PROT HIS 27 NE2 ) 1.7502 ( PROT HIS 27 CE1 ) 1.7502 ( PROT HIS 27 C ) 2.1877 ( PROT HIS 27 O ) 2.1877 ( PROT LYS 28 N ) 2.1877 ( PROT LYS 28 H ) 1.7502 ( PROT LYS 28 CA ) 2.1877 ( PROT LYS 28 CB ) 1.7502 ( PROT LYS 28 CG ) 1.7502 ( PROT LYS 28 CD ) 1.7502 ( PROT LYS 28 CE ) 1.7502 ( PROT LYS 28 NZ ) 1.7502 ( PROT LYS 28 HZ1 ) 1.7502 ( PROT LYS 28 HZ2 ) 1.7502 ( PROT LYS 28 HZ3 ) 1.7502 ( PROT LYS 28 C ) 2.1877 ( PROT LYS 28 O ) 2.1877 ( PROT SER 29 N ) 2.1877 ( PROT SER 29 H ) 1.7502 ( PROT SER 29 CA ) 2.1877 ( PROT SER 29 CB ) 1.7502 ( PROT SER 29 OG ) 1.7502 ( PROT SER 29 HG ) 1.7502 ( PROT SER 29 C ) 2.1877 ( PROT SER 29 O ) 2.1877 ( PROT ASP 30 N ) 2.1877 ( PROT ASP 30 H ) 1.7502 ( PROT ASP 30 CA ) 2.1877 ( PROT ASP 30 CB ) 1.7502 ( PROT ASP 30 CG ) 1.7502 ( PROT ASP 30 OD1 ) 1.7502 ( PROT ASP 30 OD2 ) 1.7502 ( PROT ASP 30 C ) 2.1877 ( PROT ASP 30 O ) 2.1877 ( PROT PHE 31 N ) 2.1877 ( PROT PHE 31 H ) 1.7502 ( PROT PHE 31 CA ) 2.1877 ( PROT PHE 31 CB ) 1.7502 ( PROT PHE 31 CG ) 1.7502 ( PROT PHE 31 CD1 ) 1.7502 ( PROT PHE 31 CD2 ) 1.7502 ( PROT PHE 31 CE1 ) 1.7502 ( PROT PHE 31 CE2 ) 1.7502 ( PROT PHE 31 CZ ) 1.7502 ( PROT PHE 31 C ) 2.1877 ( PROT PHE 31 O ) 2.1877 ( PROT GLY 32 N ) 2.1877 ( PROT GLY 32 H ) 1.7502 ( PROT GLY 32 CA ) 2.1877 ( PROT GLY 32 C ) 2.1877 ( PROT GLY 32 O ) 2.1877 ( PROT LYS 33 N ) 2.1877 ( PROT LYS 33 H ) 1.7502 ( PROT LYS 33 CA ) 2.1877 ( PROT LYS 33 CB ) 1.7502 ( PROT LYS 33 CG ) 1.7502 ( PROT LYS 33 CD ) 1.7502 ( PROT LYS 33 CE ) 1.7502 ( PROT LYS 33 NZ ) 1.7502 ( PROT LYS 33 HZ1 ) 1.7502 ( PROT LYS 33 HZ2 ) 1.7502 ( PROT LYS 33 HZ3 ) 1.7502 ( PROT LYS 33 C ) 2.1877 ( PROT LYS 33 O ) 2.1877 ( PROT PHE 34 N ) 2.1877 ( PROT PHE 34 H ) 1.7502 ( PROT PHE 34 CA ) 2.1877 ( PROT PHE 34 CB ) 1.7502 ( PROT PHE 34 CG ) 1.7502 ( PROT PHE 34 CD1 ) 1.7502 ( PROT PHE 34 CD2 ) 1.7502 ( PROT PHE 34 CE1 ) 1.7502 ( PROT PHE 34 CE2 ) 1.7502 ( PROT PHE 34 CZ ) 1.7502 ( PROT PHE 34 C ) 2.1877 ( PROT PHE 34 O ) 2.1877 ( PROT VAL 35 N ) 2.1877 ( PROT VAL 35 H ) 1.7502 ( PROT VAL 35 CA ) 2.1877 ( PROT VAL 35 CB ) 1.7502 ( PROT VAL 35 CG1 ) 1.7502 ( PROT VAL 35 CG2 ) 1.7502 ( PROT VAL 35 C ) 2.1877 ( PROT VAL 35 O ) 2.1877 ( PROT LEU 36 N ) 2.1877 ( PROT LEU 36 H ) 1.7502 ( PROT LEU 36 CA ) 2.1877 ( PROT LEU 36 CB ) 1.7502 ( PROT LEU 36 CG ) 1.7502 ( PROT LEU 36 CD1 ) 1.7502 ( PROT LEU 36 CD2 ) 1.7502 ( PROT LEU 36 C ) 2.1877 ( PROT LEU 36 O ) 2.1877 ( PROT SER 37 N ) 2.1877 ( PROT SER 37 H ) 1.7502 ( PROT SER 37 CA ) 2.1877 ( PROT SER 37 CB ) 1.7502 ( PROT SER 37 OG ) 1.7502 ( PROT SER 37 HG ) 1.7502 ( PROT SER 37 C ) 2.1877 ( PROT SER 37 O ) 2.1877 ( PROT SER 38 N ) 2.1877 ( PROT SER 38 H ) 1.7502 ( PROT SER 38 CA ) 2.1877 ( PROT SER 38 CB ) 1.7502 ( PROT SER 38 OG ) 1.7502 ( PROT SER 38 HG ) 1.7502 ( PROT SER 38 C ) 2.1877 ( PROT SER 38 O ) 2.1877 ( PROT GLY 39 N ) 2.1877 ( PROT GLY 39 H ) 1.7502 ( PROT GLY 39 CA ) 2.1877 ( PROT GLY 39 C ) 2.1877 ( PROT GLY 39 O ) 2.1877 ( PROT LYS 40 N ) 2.1877 ( PROT LYS 40 H ) 1.7502 ( PROT LYS 40 CA ) 2.1877 ( PROT LYS 40 CB ) 1.7502 ( PROT LYS 40 CG ) 1.7502 ( PROT LYS 40 CD ) 1.7502 ( PROT LYS 40 CE ) 1.7502 ( PROT LYS 40 NZ ) 1.7502 ( PROT LYS 40 HZ1 ) 1.7502 ( PROT LYS 40 HZ2 ) 1.7502 ( PROT LYS 40 HZ3 ) 1.7502 ( PROT LYS 40 C ) 2.1877 ( PROT LYS 40 O ) 2.1877 ( PROT PHE 41 N ) 2.1877 ( PROT PHE 41 H ) 1.7502 ( PROT PHE 41 CA ) 2.1877 ( PROT PHE 41 CB ) 1.7502 ( PROT PHE 41 CG ) 1.7502 ( PROT PHE 41 CD1 ) 1.7502 ( PROT PHE 41 CD2 ) 1.7502 ( PROT PHE 41 CE1 ) 1.7502 ( PROT PHE 41 CE2 ) 1.7502 ( PROT PHE 41 CZ ) 1.7502 ( PROT PHE 41 C ) 2.1877 ( PROT PHE 41 O ) 2.1877 ( PROT TYR 42 N ) 2.1877 ( PROT TYR 42 H ) 1.7502 ( PROT TYR 42 CA ) 2.1877 ( PROT TYR 42 CB ) 1.7502 ( PROT TYR 42 CG ) 1.7502 ( PROT TYR 42 CD1 ) 1.7502 ( PROT TYR 42 CE1 ) 1.7502 ( PROT TYR 42 CD2 ) 1.7502 ( PROT TYR 42 CE2 ) 1.7502 ( PROT TYR 42 CZ ) 1.7502 ( PROT TYR 42 OH ) 1.7502 ( PROT TYR 42 HH ) 1.7502 ( PROT TYR 42 C ) 2.1877 ( PROT TYR 42 O ) 2.1877 ( PROT GLY 43 N ) 2.1877 ( PROT GLY 43 H ) 1.7502 ( PROT GLY 43 CA ) 2.1877 ( PROT GLY 43 C ) 2.1877 ( PROT GLY 43 O ) 2.1877 ( PROT ASP 44 N ) 2.1877 ( PROT ASP 44 H ) 1.7502 ( PROT ASP 44 CA ) 2.1877 ( PROT ASP 44 CB ) 1.7502 ( PROT ASP 44 CG ) 1.7502 ( PROT ASP 44 OD1 ) 1.7502 ( PROT ASP 44 OD2 ) 1.7502 ( PROT ASP 44 C ) 2.1877 ( PROT ASP 44 O ) 2.1877 ( PROT GLU 45 N ) 2.1877 ( PROT GLU 45 H ) 1.7502 ( PROT GLU 45 CA ) 2.1877 ( PROT GLU 45 CB ) 1.7502 ( PROT GLU 45 CG ) 1.7502 ( PROT GLU 45 CD ) 1.7502 ( PROT GLU 45 OE1 ) 1.7502 ( PROT GLU 45 OE2 ) 1.7502 ( PROT GLU 45 C ) 2.1877 ( PROT GLU 45 O ) 2.1877 ( PROT GLU 46 N ) 2.1877 ( PROT GLU 46 H ) 1.7502 ( PROT GLU 46 CA ) 2.1877 ( PROT GLU 46 CB ) 1.7502 ( PROT GLU 46 CG ) 1.7502 ( PROT GLU 46 CD ) 1.7502 ( PROT GLU 46 OE1 ) 1.7502 ( PROT GLU 46 OE2 ) 1.7502 ( PROT GLU 46 C ) 2.1877 ( PROT GLU 46 O ) 2.1877 ( PROT LYS 47 N ) 2.1877 ( PROT LYS 47 H ) 1.7502 ( PROT LYS 47 CA ) 2.1877 ( PROT LYS 47 CB ) 1.7502 ( PROT LYS 47 CG ) 1.7502 ( PROT LYS 47 CD ) 1.7502 ( PROT LYS 47 CE ) 1.7502 ( PROT LYS 47 NZ ) 1.7502 ( PROT LYS 47 HZ1 ) 1.7502 ( PROT LYS 47 HZ2 ) 1.7502 ( PROT LYS 47 HZ3 ) 1.7502 ( PROT LYS 47 C ) 2.1877 ( PROT LYS 47 O ) 2.1877 ( PROT ASP 48 N ) 2.1877 ( PROT ASP 48 H ) 1.7502 ( PROT ASP 48 CA ) 2.1877 ( PROT ASP 48 CB ) 1.7502 ( PROT ASP 48 CG ) 1.7502 ( PROT ASP 48 OD1 ) 1.7502 ( PROT ASP 48 OD2 ) 1.7502 ( PROT ASP 48 C ) 2.1877 ( PROT ASP 48 O ) 2.1877 ( PROT LYS 49 N ) 2.1877 ( PROT LYS 49 H ) 1.7502 ( PROT LYS 49 CA ) 2.1877 ( PROT LYS 49 CB ) 1.7502 ( PROT LYS 49 CG ) 1.7502 ( PROT LYS 49 CD ) 1.7502 ( PROT LYS 49 CE ) 1.7502 ( PROT LYS 49 NZ ) 1.7502 ( PROT LYS 49 HZ1 ) 1.7502 ( PROT LYS 49 HZ2 ) 1.7502 ( PROT LYS 49 HZ3 ) 1.7502 ( PROT LYS 49 C ) 2.1877 ( PROT LYS 49 O ) 2.1877 ( PROT GLY 50 N ) 2.1877 ( PROT GLY 50 H ) 1.7502 ( PROT GLY 50 CA ) 2.1877 ( PROT GLY 50 C ) 2.1877 ( PROT GLY 50 O ) 2.1877 ( PROT LEU 51 N ) 2.1877 ( PROT LEU 51 H ) 1.7502 ( PROT LEU 51 CA ) 2.1877 ( PROT LEU 51 CB ) 1.7502 ( PROT LEU 51 CG ) 1.7502 ( PROT LEU 51 CD1 ) 1.7502 ( PROT LEU 51 CD2 ) 1.7502 ( PROT LEU 51 C ) 2.1877 ( PROT LEU 51 O ) 2.1877 ( PROT GLN 52 N ) 2.1877 ( PROT GLN 52 H ) 1.7502 ( PROT GLN 52 CA ) 2.1877 ( PROT GLN 52 CB ) 1.7502 ( PROT GLN 52 CG ) 1.7502 ( PROT GLN 52 CD ) 1.7502 ( PROT GLN 52 OE1 ) 1.7502 ( PROT GLN 52 NE2 ) 1.7502 ( PROT GLN 52 HE21 ) 1.7502 ( PROT GLN 52 HE22 ) 1.7502 ( PROT GLN 52 C ) 2.1877 ( PROT GLN 52 O ) 2.1877 ( PROT THR 53 N ) 2.1877 ( PROT THR 53 H ) 1.7502 ( PROT THR 53 CA ) 2.1877 ( PROT THR 53 CB ) 1.7502 ( PROT THR 53 OG1 ) 1.7502 ( PROT THR 53 HG1 ) 1.7502 ( PROT THR 53 CG2 ) 1.7502 ( PROT THR 53 C ) 2.1877 ( PROT THR 53 O ) 2.1877 ( PROT SER 54 N ) 2.1877 ( PROT SER 54 H ) 1.7502 ( PROT SER 54 CA ) 2.1877 ( PROT SER 54 CB ) 1.7502 ( PROT SER 54 OG ) 1.7502 ( PROT SER 54 HG ) 1.7502 ( PROT SER 54 C ) 2.1877 ( PROT SER 54 O ) 2.1877 ( PROT GLN 55 N ) 2.1877 ( PROT GLN 55 H ) 1.7502 ( PROT GLN 55 CA ) 2.1877 ( PROT GLN 55 CB ) 1.7502 ( PROT GLN 55 CG ) 1.7502 ( PROT GLN 55 CD ) 1.7502 ( PROT GLN 55 OE1 ) 1.7502 ( PROT GLN 55 NE2 ) 1.7502 ( PROT GLN 55 HE21 ) 1.7502 ( PROT GLN 55 HE22 ) 1.7502 ( PROT GLN 55 C ) 2.1877 ( PROT GLN 55 O ) 2.1877 ( PROT ASP 56 N ) 2.1877 ( PROT ASP 56 H ) 1.7502 ( PROT ASP 56 CA ) 2.1877 ( PROT ASP 56 CB ) 1.7502 ( PROT ASP 56 CG ) 1.7502 ( PROT ASP 56 OD1 ) 1.7502 ( PROT ASP 56 OD2 ) 1.7502 ( PROT ASP 56 C ) 2.1877 ( PROT ASP 56 O ) 2.1877 ( PROT ALA 57 N ) 2.1877 ( PROT ALA 57 H ) 1.7502 ( PROT ALA 57 CA ) 2.1877 ( PROT ALA 57 CB ) 1.7502 ( PROT ALA 57 C ) 2.1877 ( PROT ALA 57 O ) 2.1877 ( PROT ARG 58 N ) 2.1877 ( PROT ARG 58 H ) 1.7502 ( PROT ARG 58 CA ) 2.1877 ( PROT ARG 58 CB ) 1.7502 ( PROT ARG 58 CG ) 1.7502 ( PROT ARG 58 CD ) 1.7502 ( PROT ARG 58 NE ) 1.7502 ( PROT ARG 58 HE ) 1.7502 ( PROT ARG 58 CZ ) 1.7502 ( PROT ARG 58 NH1 ) 1.7502 ( PROT ARG 58 HH11 ) 1.7502 ( PROT ARG 58 HH12 ) 1.7502 ( PROT ARG 58 NH2 ) 1.7502 ( PROT ARG 58 HH21 ) 1.7502 ( PROT ARG 58 HH22 ) 1.7502 ( PROT ARG 58 C ) 2.1877 ( PROT ARG 58 O ) 2.1877 ( PROT PHE 59 N ) 2.1877 ( PROT PHE 59 H ) 1.7502 ( PROT PHE 59 CA ) 2.1877 ( PROT PHE 59 CB ) 1.7502 ( PROT PHE 59 CG ) 1.7502 ( PROT PHE 59 CD1 ) 1.7502 ( PROT PHE 59 CD2 ) 1.7502 ( PROT PHE 59 CE1 ) 1.7502 ( PROT PHE 59 CE2 ) 1.7502 ( PROT PHE 59 CZ ) 1.7502 ( PROT PHE 59 C ) 2.1877 ( PROT PHE 59 O ) 2.1877 ( PROT TYR 60 N ) 2.1877 ( PROT TYR 60 H ) 1.7502 ( PROT TYR 60 CA ) 2.1877 ( PROT TYR 60 CB ) 1.7502 ( PROT TYR 60 CG ) 1.7502 ( PROT TYR 60 CD1 ) 1.7502 ( PROT TYR 60 CE1 ) 1.7502 ( PROT TYR 60 CD2 ) 1.7502 ( PROT TYR 60 CE2 ) 1.7502 ( PROT TYR 60 CZ ) 1.7502 ( PROT TYR 60 OH ) 1.7502 ( PROT TYR 60 HH ) 1.7502 ( PROT TYR 60 C ) 2.1877 ( PROT TYR 60 O ) 2.1877 ( PROT ALA 61 N ) 2.1877 ( PROT ALA 61 H ) 1.7502 ( PROT ALA 61 CA ) 2.1877 ( PROT ALA 61 CB ) 1.7502 ( PROT ALA 61 C ) 2.1877 ( PROT ALA 61 O ) 2.1877 ( PROT LEU 62 N ) 2.1877 ( PROT LEU 62 H ) 1.7502 ( PROT LEU 62 CA ) 2.1877 ( PROT LEU 62 CB ) 1.7502 ( PROT LEU 62 CG ) 1.7502 ( PROT LEU 62 CD1 ) 1.7502 ( PROT LEU 62 CD2 ) 1.7502 ( PROT LEU 62 C ) 2.1877 ( PROT LEU 62 O ) 2.1877 ( PROT SER 63 N ) 2.1877 ( PROT SER 63 H ) 1.7502 ( PROT SER 63 CA ) 2.1877 ( PROT SER 63 CB ) 1.7502 ( PROT SER 63 OG ) 1.7502 ( PROT SER 63 HG ) 1.7502 ( PROT SER 63 C ) 2.1877 ( PROT SER 63 O ) 2.1877 ( PROT ALA 64 N ) 2.1877 ( PROT ALA 64 H ) 1.7502 ( PROT ALA 64 CA ) 2.1877 ( PROT ALA 64 CB ) 1.7502 ( PROT ALA 64 C ) 2.1877 ( PROT ALA 64 O ) 2.1877 ( PROT SER 65 N ) 2.1877 ( PROT SER 65 H ) 1.7502 ( PROT SER 65 CA ) 2.1877 ( PROT SER 65 CB ) 1.7502 ( PROT SER 65 OG ) 1.7502 ( PROT SER 65 HG ) 1.7502 ( PROT SER 65 C ) 2.1877 ( PROT SER 65 O ) 2.1877 ( PROT PHE 66 N ) 2.1877 ( PROT PHE 66 H ) 1.7502 ( PROT PHE 66 CA ) 2.1877 ( PROT PHE 66 CB ) 1.7502 ( PROT PHE 66 CG ) 1.7502 ( PROT PHE 66 CD1 ) 1.7502 ( PROT PHE 66 CD2 ) 1.7502 ( PROT PHE 66 CE1 ) 1.7502 ( PROT PHE 66 CE2 ) 1.7502 ( PROT PHE 66 CZ ) 1.7502 ( PROT PHE 66 C ) 2.1877 ( PROT PHE 66 O ) 2.1877 ( PROT GLU 67 N ) 2.1877 ( PROT GLU 67 H ) 1.7502 ( PROT GLU 67 CA ) 2.1877 ( PROT GLU 67 CB ) 1.7502 ( PROT GLU 67 CG ) 1.7502 ( PROT GLU 67 CD ) 1.7502 ( PROT GLU 67 OE1 ) 1.7502 ( PROT GLU 67 OE2 ) 1.7502 ( PROT GLU 67 C ) 2.1877 ( PROT GLU 67 O ) 2.1877 ( PROT PRO 68 N ) 2.1877 ( PROT PRO 68 CD ) 1.7502 ( PROT PRO 68 CA ) 2.1877 ( PROT PRO 68 CB ) 1.7502 ( PROT PRO 68 CG ) 1.7502 ( PROT PRO 68 C ) 2.1877 ( PROT PRO 68 O ) 2.1877 ( PROT PHE 69 N ) 2.1877 ( PROT PHE 69 H ) 1.7502 ( PROT PHE 69 CA ) 2.1877 ( PROT PHE 69 CB ) 1.7502 ( PROT PHE 69 CG ) 1.7502 ( PROT PHE 69 CD1 ) 1.7502 ( PROT PHE 69 CD2 ) 1.7502 ( PROT PHE 69 CE1 ) 1.7502 ( PROT PHE 69 CE2 ) 1.7502 ( PROT PHE 69 CZ ) 1.7502 ( PROT PHE 69 C ) 2.1877 ( PROT PHE 69 O ) 2.1877 ( PROT SER 70 N ) 2.1877 ( PROT SER 70 H ) 1.7502 ( PROT SER 70 CA ) 2.1877 ( PROT SER 70 CB ) 1.7502 ( PROT SER 70 OG ) 1.7502 ( PROT SER 70 HG ) 1.7502 ( PROT SER 70 C ) 2.1877 ( PROT SER 70 O ) 2.1877 ( PROT ASN 71 N ) 2.1877 ( PROT ASN 71 H ) 1.7502 ( PROT ASN 71 CA ) 2.1877 ( PROT ASN 71 CB ) 1.7502 ( PROT ASN 71 CG ) 1.7502 ( PROT ASN 71 OD1 ) 1.7502 ( PROT ASN 71 ND2 ) 1.7502 ( PROT ASN 71 HD21 ) 1.7502 ( PROT ASN 71 HD22 ) 1.7502 ( PROT ASN 71 C ) 2.1877 ( PROT ASN 71 O ) 2.1877 ( PROT LYS 72 N ) 2.1877 ( PROT LYS 72 H ) 1.7502 ( PROT LYS 72 CA ) 2.1877 ( PROT LYS 72 CB ) 1.7502 ( PROT LYS 72 CG ) 1.7502 ( PROT LYS 72 CD ) 1.7502 ( PROT LYS 72 CE ) 1.7502 ( PROT LYS 72 NZ ) 1.7502 ( PROT LYS 72 HZ1 ) 1.7502 ( PROT LYS 72 HZ2 ) 1.7502 ( PROT LYS 72 HZ3 ) 1.7502 ( PROT LYS 72 C ) 2.1877 ( PROT LYS 72 O ) 2.1877 ( PROT GLY 73 N ) 2.1877 ( PROT GLY 73 H ) 1.7502 ( PROT GLY 73 CA ) 2.1877 ( PROT GLY 73 C ) 2.1877 ( PROT GLY 73 O ) 2.1877 ( PROT GLN 74 N ) 2.1877 ( PROT GLN 74 H ) 1.7502 ( PROT GLN 74 CA ) 2.1877 ( PROT GLN 74 CB ) 1.7502 ( PROT GLN 74 CG ) 1.7502 ( PROT GLN 74 CD ) 1.7502 ( PROT GLN 74 OE1 ) 1.7502 ( PROT GLN 74 NE2 ) 1.7502 ( PROT GLN 74 HE21 ) 1.7502 ( PROT GLN 74 HE22 ) 1.7502 ( PROT GLN 74 C ) 2.1877 ( PROT GLN 74 O ) 2.1877 ( PROT THR 75 N ) 2.1877 ( PROT THR 75 H ) 1.7502 ( PROT THR 75 CA ) 2.1877 ( PROT THR 75 CB ) 1.7502 ( PROT THR 75 OG1 ) 1.7502 ( PROT THR 75 HG1 ) 1.7502 ( PROT THR 75 CG2 ) 1.7502 ( PROT THR 75 C ) 2.1877 ( PROT THR 75 O ) 2.1877 ( PROT LEU 76 N ) 2.1877 ( PROT LEU 76 H ) 1.7502 ( PROT LEU 76 CA ) 2.1877 ( PROT LEU 76 CB ) 1.7502 ( PROT LEU 76 CG ) 1.7502 ( PROT LEU 76 CD1 ) 1.7502 ( PROT LEU 76 CD2 ) 1.7502 ( PROT LEU 76 C ) 2.1877 ( PROT LEU 76 O ) 2.1877 ( PROT VAL 77 N ) 2.1877 ( PROT VAL 77 H ) 1.7502 ( PROT VAL 77 CA ) 2.1877 ( PROT VAL 77 CB ) 1.7502 ( PROT VAL 77 CG1 ) 1.7502 ( PROT VAL 77 CG2 ) 1.7502 ( PROT VAL 77 C ) 2.1877 ( PROT VAL 77 O ) 2.1877 ( PROT VAL 78 N ) 2.1877 ( PROT VAL 78 H ) 1.7502 ( PROT VAL 78 CA ) 2.1877 ( PROT VAL 78 CB ) 1.7502 ( PROT VAL 78 CG1 ) 1.7502 ( PROT VAL 78 CG2 ) 1.7502 ( PROT VAL 78 C ) 2.1877 ( PROT VAL 78 O ) 2.1877 ( PROT GLN 79 N ) 2.1877 ( PROT GLN 79 H ) 1.7502 ( PROT GLN 79 CA ) 2.1877 ( PROT GLN 79 CB ) 1.7502 ( PROT GLN 79 CG ) 1.7502 ( PROT GLN 79 CD ) 1.7502 ( PROT GLN 79 OE1 ) 1.7502 ( PROT GLN 79 NE2 ) 1.7502 ( PROT GLN 79 HE21 ) 1.7502 ( PROT GLN 79 HE22 ) 1.7502 ( PROT GLN 79 C ) 2.1877 ( PROT GLN 79 O ) 2.1877 ( PROT PHE 80 N ) 2.1877 ( PROT PHE 80 H ) 1.7502 ( PROT PHE 80 CA ) 2.1877 ( PROT PHE 80 CB ) 1.7502 ( PROT PHE 80 CG ) 1.7502 ( PROT PHE 80 CD1 ) 1.7502 ( PROT PHE 80 CD2 ) 1.7502 ( PROT PHE 80 CE1 ) 1.7502 ( PROT PHE 80 CE2 ) 1.7502 ( PROT PHE 80 CZ ) 1.7502 ( PROT PHE 80 C ) 2.1877 ( PROT PHE 80 O ) 2.1877 ( PROT THR 81 N ) 2.1877 ( PROT THR 81 H ) 1.7502 ( PROT THR 81 CA ) 2.1877 ( PROT THR 81 CB ) 1.7502 ( PROT THR 81 OG1 ) 1.7502 ( PROT THR 81 HG1 ) 1.7502 ( PROT THR 81 CG2 ) 1.7502 ( PROT THR 81 C ) 2.1877 ( PROT THR 81 O ) 2.1877 ( PROT VAL 82 N ) 2.1877 ( PROT VAL 82 H ) 1.7502 ( PROT VAL 82 CA ) 2.1877 ( PROT VAL 82 CB ) 1.7502 ( PROT VAL 82 CG1 ) 1.7502 ( PROT VAL 82 CG2 ) 1.7502 ( PROT VAL 82 C ) 2.1877 ( PROT VAL 82 O ) 2.1877 ( PROT LYS 83 N ) 2.1877 ( PROT LYS 83 H ) 1.7502 ( PROT LYS 83 CA ) 2.1877 ( PROT LYS 83 CB ) 1.7502 ( PROT LYS 83 CG ) 1.7502 ( PROT LYS 83 CD ) 1.7502 ( PROT LYS 83 CE ) 1.7502 ( PROT LYS 83 NZ ) 1.7502 ( PROT LYS 83 HZ1 ) 1.7502 ( PROT LYS 83 HZ2 ) 1.7502 ( PROT LYS 83 HZ3 ) 1.7502 ( PROT LYS 83 C ) 2.1877 ( PROT LYS 83 O ) 2.1877 ( PROT HIS 84 N ) 2.1877 ( PROT HIS 84 H ) 1.7502 ( PROT HIS 84 CA ) 2.1877 ( PROT HIS 84 CB ) 1.7502 ( PROT HIS 84 CG ) 1.7502 ( PROT HIS 84 ND1 ) 1.7502 ( PROT HIS 84 HD1 ) 1.7502 ( PROT HIS 84 CD2 ) 1.7502 ( PROT HIS 84 NE2 ) 1.7502 ( PROT HIS 84 CE1 ) 1.7502 ( PROT HIS 84 C ) 2.1877 ( PROT HIS 84 O ) 2.1877 ( PROT GLU 85 N ) 2.1877 ( PROT GLU 85 H ) 1.7502 ( PROT GLU 85 CA ) 2.1877 ( PROT GLU 85 CB ) 1.7502 ( PROT GLU 85 CG ) 1.7502 ( PROT GLU 85 CD ) 1.7502 ( PROT GLU 85 OE1 ) 1.7502 ( PROT GLU 85 OE2 ) 1.7502 ( PROT GLU 85 C ) 2.1877 ( PROT GLU 85 O ) 2.1877 ( PROT GLN 86 N ) 2.1877 ( PROT GLN 86 H ) 1.7502 ( PROT GLN 86 CA ) 2.1877 ( PROT GLN 86 CB ) 1.7502 ( PROT GLN 86 CG ) 1.7502 ( PROT GLN 86 CD ) 1.7502 ( PROT GLN 86 OE1 ) 1.7502 ( PROT GLN 86 NE2 ) 1.7502 ( PROT GLN 86 HE21 ) 1.7502 ( PROT GLN 86 HE22 ) 1.7502 ( PROT GLN 86 C ) 2.1877 ( PROT GLN 86 O ) 2.1877 ( PROT ASN 87 N ) 2.1877 ( PROT ASN 87 H ) 1.7502 ( PROT ASN 87 CA ) 2.1877 ( PROT ASN 87 CB ) 1.7502 ( PROT ASN 87 CG ) 1.7502 ( PROT ASN 87 OD1 ) 1.7502 ( PROT ASN 87 ND2 ) 1.7502 ( PROT ASN 87 HD21 ) 1.7502 ( PROT ASN 87 HD22 ) 1.7502 ( PROT ASN 87 C ) 2.1877 ( PROT ASN 87 O ) 2.1877 ( PROT ILE 88 N ) 2.1877 ( PROT ILE 88 H ) 1.7502 ( PROT ILE 88 CA ) 2.1877 ( PROT ILE 88 CB ) 1.7502 ( PROT ILE 88 CG2 ) 1.7502 ( PROT ILE 88 CG1 ) 1.7502 ( PROT ILE 88 CD ) 1.7502 ( PROT ILE 88 C ) 2.1877 ( PROT ILE 88 O ) 2.1877 ( PROT ASP 89 N ) 2.1877 ( PROT ASP 89 H ) 1.7502 ( PROT ASP 89 CA ) 2.1877 ( PROT ASP 89 CB ) 1.7502 ( PROT ASP 89 CG ) 1.7502 ( PROT ASP 89 OD1 ) 1.7502 ( PROT ASP 89 OD2 ) 1.7502 ( PROT ASP 89 C ) 2.1877 ( PROT ASP 89 O ) 2.1877 ( PROT CYS 90 N ) 2.1877 ( PROT CYS 90 H ) 1.7502 ( PROT CYS 90 CA ) 2.1877 ( PROT CYS 90 CB ) 1.7502 ( PROT CYS 90 SG ) 1.7502 ( PROT CYS 90 C ) 2.1877 ( PROT CYS 90 O ) 2.1877 ( PROT GLY 91 N ) 2.1877 ( PROT GLY 91 H ) 1.7502 ( PROT GLY 91 CA ) 2.1877 ( PROT GLY 91 C ) 2.1877 ( PROT GLY 91 O ) 2.1877 ( PROT GLY 92 N ) 2.1877 ( PROT GLY 92 H ) 1.7502 ( PROT GLY 92 CA ) 2.1877 ( PROT GLY 92 C ) 2.1877 ( PROT GLY 92 O ) 2.1877 ( PROT GLY 93 N ) 2.1877 ( PROT GLY 93 H ) 1.7502 ( PROT GLY 93 CA ) 2.1877 ( PROT GLY 93 C ) 2.1877 ( PROT GLY 93 O ) 2.1877 ( PROT TYR 94 N ) 2.1877 ( PROT TYR 94 H ) 1.7502 ( PROT TYR 94 CA ) 2.1877 ( PROT TYR 94 CB ) 1.7502 ( PROT TYR 94 CG ) 1.7502 ( PROT TYR 94 CD1 ) 1.7502 ( PROT TYR 94 CE1 ) 1.7502 ( PROT TYR 94 CD2 ) 1.7502 ( PROT TYR 94 CE2 ) 1.7502 ( PROT TYR 94 CZ ) 1.7502 ( PROT TYR 94 OH ) 1.7502 ( PROT TYR 94 HH ) 1.7502 ( PROT TYR 94 C ) 2.1877 ( PROT TYR 94 O ) 2.1877 ( PROT VAL 95 N ) 2.1877 ( PROT VAL 95 H ) 1.7502 ( PROT VAL 95 CA ) 2.1877 ( PROT VAL 95 CB ) 1.7502 ( PROT VAL 95 CG1 ) 1.7502 ( PROT VAL 95 CG2 ) 1.7502 ( PROT VAL 95 C ) 2.1877 ( PROT VAL 95 O ) 2.1877 ( PROT LYS 96 N ) 2.1877 ( PROT LYS 96 H ) 1.7502 ( PROT LYS 96 CA ) 2.1877 ( PROT LYS 96 CB ) 1.7502 ( PROT LYS 96 CG ) 1.7502 ( PROT LYS 96 CD ) 1.7502 ( PROT LYS 96 CE ) 1.7502 ( PROT LYS 96 NZ ) 1.7502 ( PROT LYS 96 HZ1 ) 1.7502 ( PROT LYS 96 HZ2 ) 1.7502 ( PROT LYS 96 HZ3 ) 1.7502 ( PROT LYS 96 C ) 2.1877 ( PROT LYS 96 O ) 2.1877 ( PROT LEU 97 N ) 2.1877 ( PROT LEU 97 H ) 1.7502 ( PROT LEU 97 CA ) 2.1877 ( PROT LEU 97 CB ) 1.7502 ( PROT LEU 97 CG ) 1.7502 ( PROT LEU 97 CD1 ) 1.7502 ( PROT LEU 97 CD2 ) 1.7502 ( PROT LEU 97 C ) 2.1877 ( PROT LEU 97 O ) 2.1877 ( PROT PHE 98 N ) 2.1877 ( PROT PHE 98 H ) 1.7502 ( PROT PHE 98 CA ) 2.1877 ( PROT PHE 98 CB ) 1.7502 ( PROT PHE 98 CG ) 1.7502 ( PROT PHE 98 CD1 ) 1.7502 ( PROT PHE 98 CD2 ) 1.7502 ( PROT PHE 98 CE1 ) 1.7502 ( PROT PHE 98 CE2 ) 1.7502 ( PROT PHE 98 CZ ) 1.7502 ( PROT PHE 98 C ) 2.1877 ( PROT PHE 98 O ) 2.1877 ( PROT PRO 99 N ) 2.1877 ( PROT PRO 99 CD ) 1.7502 ( PROT PRO 99 CA ) 2.1877 ( PROT PRO 99 CB ) 1.7502 ( PROT PRO 99 CG ) 1.7502 ( PROT PRO 99 C ) 2.1877 ( PROT PRO 99 O ) 2.1877 ( PROT ASN 100 N ) 2.1877 ( PROT ASN 100 H ) 1.7502 ( PROT ASN 100 CA ) 2.1877 ( PROT ASN 100 CB ) 1.7502 ( PROT ASN 100 CG ) 1.7502 ( PROT ASN 100 OD1 ) 1.7502 ( PROT ASN 100 ND2 ) 1.7502 ( PROT ASN 100 HD21 ) 1.7502 ( PROT ASN 100 HD22 ) 1.7502 ( PROT ASN 100 C ) 2.1877 ( PROT ASN 100 O ) 2.1877 ( PROT SER 101 N ) 2.1877 ( PROT SER 101 H ) 1.7502 ( PROT SER 101 CA ) 2.1877 ( PROT SER 101 CB ) 1.7502 ( PROT SER 101 OG ) 1.7502 ( PROT SER 101 HG ) 1.7502 ( PROT SER 101 C ) 2.1877 ( PROT SER 101 O ) 2.1877 ( PROT LEU 102 N ) 2.1877 ( PROT LEU 102 H ) 1.7502 ( PROT LEU 102 CA ) 2.1877 ( PROT LEU 102 CB ) 1.7502 ( PROT LEU 102 CG ) 1.7502 ( PROT LEU 102 CD1 ) 1.7502 ( PROT LEU 102 CD2 ) 1.7502 ( PROT LEU 102 C ) 2.1877 ( PROT LEU 102 O ) 2.1877 ( PROT ASP 103 N ) 2.1877 ( PROT ASP 103 H ) 1.7502 ( PROT ASP 103 CA ) 2.1877 ( PROT ASP 103 CB ) 1.7502 ( PROT ASP 103 CG ) 1.7502 ( PROT ASP 103 OD1 ) 1.7502 ( PROT ASP 103 OD2 ) 1.7502 ( PROT ASP 103 C ) 2.1877 ( PROT ASP 103 O ) 2.1877 ( PROT GLN 104 N ) 2.1877 ( PROT GLN 104 H ) 1.7502 ( PROT GLN 104 CA ) 2.1877 ( PROT GLN 104 CB ) 1.7502 ( PROT GLN 104 CG ) 1.7502 ( PROT GLN 104 CD ) 1.7502 ( PROT GLN 104 OE1 ) 1.7502 ( PROT GLN 104 NE2 ) 1.7502 ( PROT GLN 104 HE21 ) 1.7502 ( PROT GLN 104 HE22 ) 1.7502 ( PROT GLN 104 C ) 2.1877 ( PROT GLN 104 O ) 2.1877 ( PROT THR 105 N ) 2.1877 ( PROT THR 105 H ) 1.7502 ( PROT THR 105 CA ) 2.1877 ( PROT THR 105 CB ) 1.7502 ( PROT THR 105 OG1 ) 1.7502 ( PROT THR 105 HG1 ) 1.7502 ( PROT THR 105 CG2 ) 1.7502 ( PROT THR 105 C ) 2.1877 ( PROT THR 105 O ) 2.1877 ( PROT ASP 106 N ) 2.1877 ( PROT ASP 106 H ) 1.7502 ( PROT ASP 106 CA ) 2.1877 ( PROT ASP 106 CB ) 1.7502 ( PROT ASP 106 CG ) 1.7502 ( PROT ASP 106 OD1 ) 1.7502 ( PROT ASP 106 OD2 ) 1.7502 ( PROT ASP 106 C ) 2.1877 ( PROT ASP 106 O ) 2.1877 ( PROT MET 107 N ) 2.1877 ( PROT MET 107 H ) 1.7502 ( PROT MET 107 CA ) 2.1877 ( PROT MET 107 CB ) 1.7502 ( PROT MET 107 CG ) 1.7502 ( PROT MET 107 SD ) 1.7502 ( PROT MET 107 CE ) 1.7502 ( PROT MET 107 C ) 2.1877 ( PROT MET 107 O ) 2.1877 ( PROT HIS 108 N ) 2.1877 ( PROT HIS 108 H ) 1.7502 ( PROT HIS 108 CA ) 2.1877 ( PROT HIS 108 CB ) 1.7502 ( PROT HIS 108 CG ) 1.7502 ( PROT HIS 108 ND1 ) 1.7502 ( PROT HIS 108 HD1 ) 1.7502 ( PROT HIS 108 CD2 ) 1.7502 ( PROT HIS 108 NE2 ) 1.7502 ( PROT HIS 108 CE1 ) 1.7502 ( PROT HIS 108 C ) 2.1877 ( PROT HIS 108 O ) 2.1877 ( PROT GLY 109 N ) 2.1877 ( PROT GLY 109 H ) 1.7502 ( PROT GLY 109 CA ) 2.1877 ( PROT GLY 109 C ) 2.1877 ( PROT GLY 109 O ) 2.1877 ( PROT ASP 110 N ) 2.1877 ( PROT ASP 110 H ) 1.7502 ( PROT ASP 110 CA ) 2.1877 ( PROT ASP 110 CB ) 1.7502 ( PROT ASP 110 CG ) 1.7502 ( PROT ASP 110 OD1 ) 1.7502 ( PROT ASP 110 OD2 ) 1.7502 ( PROT ASP 110 C ) 2.1877 ( PROT ASP 110 O ) 2.1877 ( PROT SER 111 N ) 2.1877 ( PROT SER 111 H ) 1.7502 ( PROT SER 111 CA ) 2.1877 ( PROT SER 111 CB ) 1.7502 ( PROT SER 111 OG ) 1.7502 ( PROT SER 111 HG ) 1.7502 ( PROT SER 111 C ) 2.1877 ( PROT SER 111 O ) 2.1877 ( PROT GLU 112 N ) 2.1877 ( PROT GLU 112 H ) 1.7502 ( PROT GLU 112 CA ) 2.1877 ( PROT GLU 112 CB ) 1.7502 ( PROT GLU 112 CG ) 1.7502 ( PROT GLU 112 CD ) 1.7502 ( PROT GLU 112 OE1 ) 1.7502 ( PROT GLU 112 OE2 ) 1.7502 ( PROT GLU 112 C ) 2.1877 ( PROT GLU 112 O ) 2.1877 ( PROT TYR 113 N ) 2.1877 ( PROT TYR 113 H ) 1.7502 ( PROT TYR 113 CA ) 2.1877 ( PROT TYR 113 CB ) 1.7502 ( PROT TYR 113 CG ) 1.7502 ( PROT TYR 113 CD1 ) 1.7502 ( PROT TYR 113 CE1 ) 1.7502 ( PROT TYR 113 CD2 ) 1.7502 ( PROT TYR 113 CE2 ) 1.7502 ( PROT TYR 113 CZ ) 1.7502 ( PROT TYR 113 OH ) 1.7502 ( PROT TYR 113 HH ) 1.7502 ( PROT TYR 113 C ) 2.1877 ( PROT TYR 113 O ) 2.1877 ( PROT ASN 114 N ) 2.1877 ( PROT ASN 114 H ) 1.7502 ( PROT ASN 114 CA ) 2.1877 ( PROT ASN 114 CB ) 1.7502 ( PROT ASN 114 CG ) 1.7502 ( PROT ASN 114 OD1 ) 1.7502 ( PROT ASN 114 ND2 ) 1.7502 ( PROT ASN 114 HD21 ) 1.7502 ( PROT ASN 114 HD22 ) 1.7502 ( PROT ASN 114 C ) 2.1877 ( PROT ASN 114 O ) 2.1877 ( PROT ILE 115 N ) 2.1877 ( PROT ILE 115 H ) 1.7502 ( PROT ILE 115 CA ) 2.1877 ( PROT ILE 115 CB ) 1.7502 ( PROT ILE 115 CG2 ) 1.7502 ( PROT ILE 115 CG1 ) 1.7502 ( PROT ILE 115 CD ) 1.7502 ( PROT ILE 115 C ) 2.1877 ( PROT ILE 115 O ) 2.1877 ( PROT MET 116 N ) 2.1877 ( PROT MET 116 H ) 1.7502 ( PROT MET 116 CA ) 2.1877 ( PROT MET 116 CB ) 1.7502 ( PROT MET 116 CG ) 1.7502 ( PROT MET 116 SD ) 1.7502 ( PROT MET 116 CE ) 1.7502 ( PROT MET 116 C ) 2.1877 ( PROT MET 116 O ) 2.1877 ( PROT PHE 117 N ) 2.1877 ( PROT PHE 117 H ) 1.7502 ( PROT PHE 117 CA ) 2.1877 ( PROT PHE 117 CB ) 1.7502 ( PROT PHE 117 CG ) 1.7502 ( PROT PHE 117 CD1 ) 1.7502 ( PROT PHE 117 CD2 ) 1.7502 ( PROT PHE 117 CE1 ) 1.7502 ( PROT PHE 117 CE2 ) 1.7502 ( PROT PHE 117 CZ ) 1.7502 ( PROT PHE 117 C ) 2.1877 ( PROT PHE 117 O ) 2.1877 ( PROT GLY 118 N ) 2.1877 ( PROT GLY 118 H ) 1.7502 ( PROT GLY 118 CA ) 2.1877 ( PROT GLY 118 C ) 2.1877 ( PROT GLY 118 O ) 2.1877 ( PROT PRO 119 N ) 2.1877 ( PROT PRO 119 CD ) 1.7502 ( PROT PRO 119 CA ) 2.1877 ( PROT PRO 119 CB ) 1.7502 ( PROT PRO 119 CG ) 1.7502 ( PROT PRO 119 C ) 2.1877 ( PROT PRO 119 O ) 2.1877 ( PROT ASP 120 N ) 2.1877 ( PROT ASP 120 H ) 1.7502 ( PROT ASP 120 CA ) 2.1877 ( PROT ASP 120 CB ) 1.7502 ( PROT ASP 120 CG ) 1.7502 ( PROT ASP 120 OD1 ) 1.7502 ( PROT ASP 120 OD2 ) 1.7502 ( PROT ASP 120 C ) 2.1877 ( PROT ASP 120 O ) 2.1877 ( PROT ILE 121 N ) 2.1877 ( PROT ILE 121 H ) 1.7502 ( PROT ILE 121 CA ) 2.1877 ( PROT ILE 121 CB ) 1.7502 ( PROT ILE 121 CG2 ) 1.7502 ( PROT ILE 121 CG1 ) 1.7502 ( PROT ILE 121 CD ) 1.7502 ( PROT ILE 121 C ) 2.1877 ( PROT ILE 121 O ) 2.1877 ( PROT CYS 122 N ) 2.1877 ( PROT CYS 122 H ) 1.7502 ( PROT CYS 122 CA ) 2.1877 ( PROT CYS 122 CB ) 1.7502 ( PROT CYS 122 SG ) 1.7502 ( PROT CYS 122 C ) 2.1877 ( PROT CYS 122 O ) 2.1877 ( PROT GLY 123 N ) 2.1877 ( PROT GLY 123 H ) 1.7502 ( PROT GLY 123 CA ) 2.1877 ( PROT GLY 123 C ) 2.1877 ( PROT GLY 123 O ) 2.1877 ( PROT PRO 124 N ) 2.1877 ( PROT PRO 124 CD ) 1.7502 ( PROT PRO 124 CA ) 2.1877 ( PROT PRO 124 CB ) 1.7502 ( PROT PRO 124 CG ) 1.7502 ( PROT PRO 124 C ) 2.1877 ( PROT PRO 124 O ) 2.1877 ( PROT GLY 125 N ) 2.1877 ( PROT GLY 125 H ) 1.7502 ( PROT GLY 125 CA ) 2.1877 ( PROT GLY 125 C ) 2.1877 ( PROT GLY 125 O ) 2.1877 ( PROT THR 126 N ) 2.1877 ( PROT THR 126 H ) 1.7502 ( PROT THR 126 CA ) 2.1877 ( PROT THR 126 CB ) 1.7502 ( PROT THR 126 OG1 ) 1.7502 ( PROT THR 126 HG1 ) 1.7502 ( PROT THR 126 CG2 ) 1.7502 ( PROT THR 126 C ) 2.1877 ( PROT THR 126 O ) 2.1877 ( PROT LYS 127 N ) 2.1877 ( PROT LYS 127 H ) 1.7502 ( PROT LYS 127 CA ) 2.1877 ( PROT LYS 127 CB ) 1.7502 ( PROT LYS 127 CG ) 1.7502 ( PROT LYS 127 CD ) 1.7502 ( PROT LYS 127 CE ) 1.7502 ( PROT LYS 127 NZ ) 1.7502 ( PROT LYS 127 HZ1 ) 1.7502 ( PROT LYS 127 HZ2 ) 1.7502 ( PROT LYS 127 HZ3 ) 1.7502 ( PROT LYS 127 C ) 2.1877 ( PROT LYS 127 O ) 2.1877 ( PROT LYS 128 N ) 2.1877 ( PROT LYS 128 H ) 1.7502 ( PROT LYS 128 CA ) 2.1877 ( PROT LYS 128 CB ) 1.7502 ( PROT LYS 128 CG ) 1.7502 ( PROT LYS 128 CD ) 1.7502 ( PROT LYS 128 CE ) 1.7502 ( PROT LYS 128 NZ ) 1.7502 ( PROT LYS 128 HZ1 ) 1.7502 ( PROT LYS 128 HZ2 ) 1.7502 ( PROT LYS 128 HZ3 ) 1.7502 ( PROT LYS 128 C ) 2.1877 ( PROT LYS 128 O ) 2.1877 ( PROT VAL 129 N ) 2.1877 ( PROT VAL 129 H ) 1.7502 ( PROT VAL 129 CA ) 2.1877 ( PROT VAL 129 CB ) 1.7502 ( PROT VAL 129 CG1 ) 1.7502 ( PROT VAL 129 CG2 ) 1.7502 ( PROT VAL 129 C ) 2.1877 ( PROT VAL 129 O ) 2.1877 ( PROT HIS 130 N ) 2.1877 ( PROT HIS 130 H ) 1.7502 ( PROT HIS 130 CA ) 2.1877 ( PROT HIS 130 CB ) 1.7502 ( PROT HIS 130 CG ) 1.7502 ( PROT HIS 130 ND1 ) 1.7502 ( PROT HIS 130 HD1 ) 1.7502 ( PROT HIS 130 CD2 ) 1.7502 ( PROT HIS 130 NE2 ) 1.7502 ( PROT HIS 130 CE1 ) 1.7502 ( PROT HIS 130 C ) 2.1877 ( PROT HIS 130 O ) 2.1877 ( PROT VAL 131 N ) 2.1877 ( PROT VAL 131 H ) 1.7502 ( PROT VAL 131 CA ) 2.1877 ( PROT VAL 131 CB ) 1.7502 ( PROT VAL 131 CG1 ) 1.7502 ( PROT VAL 131 CG2 ) 1.7502 ( PROT VAL 131 C ) 2.1877 ( PROT VAL 131 O ) 2.1877 ( PROT ILE 132 N ) 2.1877 ( PROT ILE 132 H ) 1.7502 ( PROT ILE 132 CA ) 2.1877 ( PROT ILE 132 CB ) 1.7502 ( PROT ILE 132 CG2 ) 1.7502 ( PROT ILE 132 CG1 ) 1.7502 ( PROT ILE 132 CD ) 1.7502 ( PROT ILE 132 C ) 2.1877 ( PROT ILE 132 O ) 2.1877 ( PROT PHE 133 N ) 2.1877 ( PROT PHE 133 H ) 1.7502 ( PROT PHE 133 CA ) 2.1877 ( PROT PHE 133 CB ) 1.7502 ( PROT PHE 133 CG ) 1.7502 ( PROT PHE 133 CD1 ) 1.7502 ( PROT PHE 133 CD2 ) 1.7502 ( PROT PHE 133 CE1 ) 1.7502 ( PROT PHE 133 CE2 ) 1.7502 ( PROT PHE 133 CZ ) 1.7502 ( PROT PHE 133 C ) 2.1877 ( PROT PHE 133 O ) 2.1877 ( PROT ASN 134 N ) 2.1877 ( PROT ASN 134 H ) 1.7502 ( PROT ASN 134 CA ) 2.1877 ( PROT ASN 134 CB ) 1.7502 ( PROT ASN 134 CG ) 1.7502 ( PROT ASN 134 OD1 ) 1.7502 ( PROT ASN 134 ND2 ) 1.7502 ( PROT ASN 134 HD21 ) 1.7502 ( PROT ASN 134 HD22 ) 1.7502 ( PROT ASN 134 C ) 2.1877 ( PROT ASN 134 O ) 2.1877 ( PROT TYR 135 N ) 2.1877 ( PROT TYR 135 H ) 1.7502 ( PROT TYR 135 CA ) 2.1877 ( PROT TYR 135 CB ) 1.7502 ( PROT TYR 135 CG ) 1.7502 ( PROT TYR 135 CD1 ) 1.7502 ( PROT TYR 135 CE1 ) 1.7502 ( PROT TYR 135 CD2 ) 1.7502 ( PROT TYR 135 CE2 ) 1.7502 ( PROT TYR 135 CZ ) 1.7502 ( PROT TYR 135 OH ) 1.7502 ( PROT TYR 135 HH ) 1.7502 ( PROT TYR 135 C ) 2.1877 ( PROT TYR 135 O ) 2.1877 ( PROT LYS 136 N ) 2.1877 ( PROT LYS 136 H ) 1.7502 ( PROT LYS 136 CA ) 2.1877 ( PROT LYS 136 CB ) 1.7502 ( PROT LYS 136 CG ) 1.7502 ( PROT LYS 136 CD ) 1.7502 ( PROT LYS 136 CE ) 1.7502 ( PROT LYS 136 NZ ) 1.7502 ( PROT LYS 136 HZ1 ) 1.7502 ( PROT LYS 136 HZ2 ) 1.7502 ( PROT LYS 136 HZ3 ) 1.7502 ( PROT LYS 136 C ) 2.1877 ( PROT LYS 136 O ) 2.1877 ( PROT GLY 137 N ) 2.1877 ( PROT GLY 137 H ) 1.7502 ( PROT GLY 137 CA ) 2.1877 ( PROT GLY 137 C ) 2.1877 ( PROT GLY 137 O ) 2.1877 ( PROT LYS 138 N ) 2.1877 ( PROT LYS 138 H ) 1.7502 ( PROT LYS 138 CA ) 2.1877 ( PROT LYS 138 CB ) 1.7502 ( PROT LYS 138 CG ) 1.7502 ( PROT LYS 138 CD ) 1.7502 ( PROT LYS 138 CE ) 1.7502 ( PROT LYS 138 NZ ) 1.7502 ( PROT LYS 138 HZ1 ) 1.7502 ( PROT LYS 138 HZ2 ) 1.7502 ( PROT LYS 138 HZ3 ) 1.7502 ( PROT LYS 138 C ) 2.1877 ( PROT LYS 138 O ) 2.1877 ( PROT ASN 139 N ) 2.1877 ( PROT ASN 139 H ) 1.7502 ( PROT ASN 139 CA ) 2.1877 ( PROT ASN 139 CB ) 1.7502 ( PROT ASN 139 CG ) 1.7502 ( PROT ASN 139 OD1 ) 1.7502 ( PROT ASN 139 ND2 ) 1.7502 ( PROT ASN 139 HD21 ) 1.7502 ( PROT ASN 139 HD22 ) 1.7502 ( PROT ASN 139 C ) 2.1877 ( PROT ASN 139 O ) 2.1877 ( PROT VAL 140 N ) 2.1877 ( PROT VAL 140 H ) 1.7502 ( PROT VAL 140 CA ) 2.1877 ( PROT VAL 140 CB ) 1.7502 ( PROT VAL 140 CG1 ) 1.7502 ( PROT VAL 140 CG2 ) 1.7502 ( PROT VAL 140 C ) 2.1877 ( PROT VAL 140 O ) 2.1877 ( PROT LEU 141 N ) 2.1877 ( PROT LEU 141 H ) 1.7502 ( PROT LEU 141 CA ) 2.1877 ( PROT LEU 141 CB ) 1.7502 ( PROT LEU 141 CG ) 1.7502 ( PROT LEU 141 CD1 ) 1.7502 ( PROT LEU 141 CD2 ) 1.7502 ( PROT LEU 141 C ) 2.1877 ( PROT LEU 141 O ) 2.1877 ( PROT ILE 142 N ) 2.1877 ( PROT ILE 142 H ) 1.7502 ( PROT ILE 142 CA ) 2.1877 ( PROT ILE 142 CB ) 1.7502 ( PROT ILE 142 CG2 ) 1.7502 ( PROT ILE 142 CG1 ) 1.7502 ( PROT ILE 142 CD ) 1.7502 ( PROT ILE 142 C ) 2.1877 ( PROT ILE 142 O ) 2.1877 ( PROT ASN 143 N ) 2.1877 ( PROT ASN 143 H ) 1.7502 ( PROT ASN 143 CA ) 2.1877 ( PROT ASN 143 CB ) 1.7502 ( PROT ASN 143 CG ) 1.7502 ( PROT ASN 143 OD1 ) 1.7502 ( PROT ASN 143 ND2 ) 1.7502 ( PROT ASN 143 HD21 ) 1.7502 ( PROT ASN 143 HD22 ) 1.7502 ( PROT ASN 143 C ) 2.1877 ( PROT ASN 143 O ) 2.1877 ( PROT LYS 144 N ) 2.1877 ( PROT LYS 144 H ) 1.7502 ( PROT LYS 144 CA ) 2.1877 ( PROT LYS 144 CB ) 1.7502 ( PROT LYS 144 CG ) 1.7502 ( PROT LYS 144 CD ) 1.7502 ( PROT LYS 144 CE ) 1.7502 ( PROT LYS 144 NZ ) 1.7502 ( PROT LYS 144 HZ1 ) 1.7502 ( PROT LYS 144 HZ2 ) 1.7502 ( PROT LYS 144 HZ3 ) 1.7502 ( PROT LYS 144 C ) 2.1877 ( PROT LYS 144 O ) 2.1877 ( PROT ASP 145 N ) 2.1877 ( PROT ASP 145 H ) 1.7502 ( PROT ASP 145 CA ) 2.1877 ( PROT ASP 145 CB ) 1.7502 ( PROT ASP 145 CG ) 1.7502 ( PROT ASP 145 OD1 ) 1.7502 ( PROT ASP 145 OD2 ) 1.7502 ( PROT ASP 145 C ) 2.1877 ( PROT ASP 145 O ) 2.1877 ( PROT ILE 146 N ) 2.1877 ( PROT ILE 146 H ) 1.7502 ( PROT ILE 146 CA ) 2.1877 ( PROT ILE 146 CB ) 1.7502 ( PROT ILE 146 CG2 ) 1.7502 ( PROT ILE 146 CG1 ) 1.7502 ( PROT ILE 146 CD ) 1.7502 ( PROT ILE 146 C ) 2.1877 ( PROT ILE 146 O ) 2.1877 ( PROT ARG 147 N ) 2.1877 ( PROT ARG 147 H ) 1.7502 ( PROT ARG 147 CA ) 2.1877 ( PROT ARG 147 CB ) 1.7502 ( PROT ARG 147 CG ) 1.7502 ( PROT ARG 147 CD ) 1.7502 ( PROT ARG 147 NE ) 1.7502 ( PROT ARG 147 HE ) 1.7502 ( PROT ARG 147 CZ ) 1.7502 ( PROT ARG 147 NH1 ) 1.7502 ( PROT ARG 147 HH11 ) 1.7502 ( PROT ARG 147 HH12 ) 1.7502 ( PROT ARG 147 NH2 ) 1.7502 ( PROT ARG 147 HH21 ) 1.7502 ( PROT ARG 147 HH22 ) 1.7502 ( PROT ARG 147 C ) 2.1877 ( PROT ARG 147 O ) 2.1877 ( PROT CYS 148 N ) 2.1877 ( PROT CYS 148 H ) 1.7502 ( PROT CYS 148 CA ) 2.1877 ( PROT CYS 148 CB ) 1.7502 ( PROT CYS 148 SG ) 1.7502 ( PROT CYS 148 C ) 2.1877 ( PROT CYS 148 O ) 2.1877 ( PROT LYS 149 N ) 2.1877 ( PROT LYS 149 H ) 1.7502 ( PROT LYS 149 CA ) 2.1877 ( PROT LYS 149 CB ) 1.7502 ( PROT LYS 149 CG ) 1.7502 ( PROT LYS 149 CD ) 1.7502 ( PROT LYS 149 CE ) 1.7502 ( PROT LYS 149 NZ ) 1.7502 ( PROT LYS 149 HZ1 ) 1.7502 ( PROT LYS 149 HZ2 ) 1.7502 ( PROT LYS 149 HZ3 ) 1.7502 ( PROT LYS 149 C ) 2.1877 ( PROT LYS 149 O ) 2.1877 ( PROT ASP 150 N ) 2.1877 ( PROT ASP 150 H ) 1.7502 ( PROT ASP 150 CA ) 2.1877 ( PROT ASP 150 CB ) 1.7502 ( PROT ASP 150 CG ) 1.7502 ( PROT ASP 150 OD1 ) 1.7502 ( PROT ASP 150 OD2 ) 1.7502 ( PROT ASP 150 C ) 2.1877 ( PROT ASP 150 O ) 2.1877 ( PROT ASP 151 N ) 2.1877 ( PROT ASP 151 H ) 1.7502 ( PROT ASP 151 CA ) 2.1877 ( PROT ASP 151 CB ) 1.7502 ( PROT ASP 151 CG ) 1.7502 ( PROT ASP 151 OD1 ) 1.7502 ( PROT ASP 151 OD2 ) 1.7502 ( PROT ASP 151 C ) 2.1877 ( PROT ASP 151 O ) 2.1877 ( PROT GLU 152 N ) 2.1877 ( PROT GLU 152 H ) 1.7502 ( PROT GLU 152 CA ) 2.1877 ( PROT GLU 152 CB ) 1.7502 ( PROT GLU 152 CG ) 1.7502 ( PROT GLU 152 CD ) 1.7502 ( PROT GLU 152 OE1 ) 1.7502 ( PROT GLU 152 OE2 ) 1.7502 ( PROT GLU 152 C ) 2.1877 ( PROT GLU 152 O ) 2.1877 ( PROT PHE 153 N ) 2.1877 ( PROT PHE 153 H ) 1.7502 ( PROT PHE 153 CA ) 2.1877 ( PROT PHE 153 CB ) 1.7502 ( PROT PHE 153 CG ) 1.7502 ( PROT PHE 153 CD1 ) 1.7502 ( PROT PHE 153 CD2 ) 1.7502 ( PROT PHE 153 CE1 ) 1.7502 ( PROT PHE 153 CE2 ) 1.7502 ( PROT PHE 153 CZ ) 1.7502 ( PROT PHE 153 C ) 2.1877 ( PROT PHE 153 O ) 2.1877 ( PROT THR 154 N ) 2.1877 ( PROT THR 154 H ) 1.7502 ( PROT THR 154 CA ) 2.1877 ( PROT THR 154 CB ) 1.7502 ( PROT THR 154 OG1 ) 1.7502 ( PROT THR 154 HG1 ) 1.7502 ( PROT THR 154 CG2 ) 1.7502 ( PROT THR 154 C ) 2.1877 ( PROT THR 154 O ) 2.1877 ( PROT HIS 155 N ) 2.1877 ( PROT HIS 155 H ) 1.7502 ( PROT HIS 155 CA ) 2.1877 ( PROT HIS 155 CB ) 1.7502 ( PROT HIS 155 CG ) 1.7502 ( PROT HIS 155 ND1 ) 1.7502 ( PROT HIS 155 HD1 ) 1.7502 ( PROT HIS 155 CD2 ) 1.7502 ( PROT HIS 155 NE2 ) 1.7502 ( PROT HIS 155 CE1 ) 1.7502 ( PROT HIS 155 C ) 2.1877 ( PROT HIS 155 O ) 2.1877 ( PROT LEU 156 N ) 2.1877 ( PROT LEU 156 H ) 1.7502 ( PROT LEU 156 CA ) 2.1877 ( PROT LEU 156 CB ) 1.7502 ( PROT LEU 156 CG ) 1.7502 ( PROT LEU 156 CD1 ) 1.7502 ( PROT LEU 156 CD2 ) 1.7502 ( PROT LEU 156 C ) 2.1877 ( PROT LEU 156 O ) 2.1877 ( PROT TYR 157 N ) 2.1877 ( PROT TYR 157 H ) 1.7502 ( PROT TYR 157 CA ) 2.1877 ( PROT TYR 157 CB ) 1.7502 ( PROT TYR 157 CG ) 1.7502 ( PROT TYR 157 CD1 ) 1.7502 ( PROT TYR 157 CE1 ) 1.7502 ( PROT TYR 157 CD2 ) 1.7502 ( PROT TYR 157 CE2 ) 1.7502 ( PROT TYR 157 CZ ) 1.7502 ( PROT TYR 157 OH ) 1.7502 ( PROT TYR 157 HH ) 1.7502 ( PROT TYR 157 C ) 2.1877 ( PROT TYR 157 O ) 2.1877 ( PROT THR 158 N ) 2.1877 ( PROT THR 158 H ) 1.7502 ( PROT THR 158 CA ) 2.1877 ( PROT THR 158 CB ) 1.7502 ( PROT THR 158 OG1 ) 1.7502 ( PROT THR 158 HG1 ) 1.7502 ( PROT THR 158 CG2 ) 1.7502 ( PROT THR 158 C ) 2.1877 ( PROT THR 158 O ) 2.1877 ( PROT LEU 159 N ) 2.1877 ( PROT LEU 159 H ) 1.7502 ( PROT LEU 159 CA ) 2.1877 ( PROT LEU 159 CB ) 1.7502 ( PROT LEU 159 CG ) 1.7502 ( PROT LEU 159 CD1 ) 1.7502 ( PROT LEU 159 CD2 ) 1.7502 ( PROT LEU 159 C ) 2.1877 ( PROT LEU 159 O ) 2.1877 ( PROT ILE 160 N ) 2.1877 ( PROT ILE 160 H ) 1.7502 ( PROT ILE 160 CA ) 2.1877 ( PROT ILE 160 CB ) 1.7502 ( PROT ILE 160 CG2 ) 1.7502 ( PROT ILE 160 CG1 ) 1.7502 ( PROT ILE 160 CD ) 1.7502 ( PROT ILE 160 C ) 2.1877 ( PROT ILE 160 O ) 2.1877 ( PROT VAL 161 N ) 2.1877 ( PROT VAL 161 H ) 1.7502 ( PROT VAL 161 CA ) 2.1877 ( PROT VAL 161 CB ) 1.7502 ( PROT VAL 161 CG1 ) 1.7502 ( PROT VAL 161 CG2 ) 1.7502 ( PROT VAL 161 C ) 2.1877 ( PROT VAL 161 O ) 2.1877 ( PROT ARG 162 N ) 2.1877 ( PROT ARG 162 H ) 1.7502 ( PROT ARG 162 CA ) 2.1877 ( PROT ARG 162 CB ) 1.7502 ( PROT ARG 162 CG ) 1.7502 ( PROT ARG 162 CD ) 1.7502 ( PROT ARG 162 NE ) 1.7502 ( PROT ARG 162 HE ) 1.7502 ( PROT ARG 162 CZ ) 1.7502 ( PROT ARG 162 NH1 ) 1.7502 ( PROT ARG 162 HH11 ) 1.7502 ( PROT ARG 162 HH12 ) 1.7502 ( PROT ARG 162 NH2 ) 1.7502 ( PROT ARG 162 HH21 ) 1.7502 ( PROT ARG 162 HH22 ) 1.7502 ( PROT ARG 162 C ) 2.1877 ( PROT ARG 162 O ) 2.1877 ( PROT PRO 163 N ) 2.1877 ( PROT PRO 163 CD ) 1.7502 ( PROT PRO 163 CA ) 2.1877 ( PROT PRO 163 CB ) 1.7502 ( PROT PRO 163 CG ) 1.7502 ( PROT PRO 163 C ) 2.1877 ( PROT PRO 163 O ) 2.1877 ( PROT ASP 164 N ) 2.1877 ( PROT ASP 164 H ) 1.7502 ( PROT ASP 164 CA ) 2.1877 ( PROT ASP 164 CB ) 1.7502 ( PROT ASP 164 CG ) 1.7502 ( PROT ASP 164 OD1 ) 1.7502 ( PROT ASP 164 OD2 ) 1.7502 ( PROT ASP 164 C ) 2.1877 ( PROT ASP 164 O ) 2.1877 ( PROT ASN 165 N ) 2.1877 ( PROT ASN 165 H ) 1.7502 ( PROT ASN 165 CA ) 2.1877 ( PROT ASN 165 CB ) 1.7502 ( PROT ASN 165 CG ) 1.7502 ( PROT ASN 165 OD1 ) 1.7502 ( PROT ASN 165 ND2 ) 1.7502 ( PROT ASN 165 HD21 ) 1.7502 ( PROT ASN 165 HD22 ) 1.7502 ( PROT ASN 165 C ) 2.1877 ( PROT ASN 165 O ) 2.1877 ( PROT THR 166 N ) 2.1877 ( PROT THR 166 H ) 1.7502 ( PROT THR 166 CA ) 2.1877 ( PROT THR 166 CB ) 1.7502 ( PROT THR 166 OG1 ) 1.7502 ( PROT THR 166 HG1 ) 1.7502 ( PROT THR 166 CG2 ) 1.7502 ( PROT THR 166 C ) 2.1877 ( PROT THR 166 O ) 2.1877 ( PROT TYR 167 N ) 2.1877 ( PROT TYR 167 H ) 1.7502 ( PROT TYR 167 CA ) 2.1877 ( PROT TYR 167 CB ) 1.7502 ( PROT TYR 167 CG ) 1.7502 ( PROT TYR 167 CD1 ) 1.7502 ( PROT TYR 167 CE1 ) 1.7502 ( PROT TYR 167 CD2 ) 1.7502 ( PROT TYR 167 CE2 ) 1.7502 ( PROT TYR 167 CZ ) 1.7502 ( PROT TYR 167 OH ) 1.7502 ( PROT TYR 167 HH ) 1.7502 ( PROT TYR 167 C ) 2.1877 ( PROT TYR 167 O ) 2.1877 ( PROT GLU 168 N ) 2.1877 ( PROT GLU 168 H ) 1.7502 ( PROT GLU 168 CA ) 2.1877 ( PROT GLU 168 CB ) 1.7502 ( PROT GLU 168 CG ) 1.7502 ( PROT GLU 168 CD ) 1.7502 ( PROT GLU 168 OE1 ) 1.7502 ( PROT GLU 168 OE2 ) 1.7502 ( PROT GLU 168 C ) 2.1877 ( PROT GLU 168 O ) 2.1877 ( PROT VAL 169 N ) 2.1877 ( PROT VAL 169 H ) 1.7502 ( PROT VAL 169 CA ) 2.1877 ( PROT VAL 169 CB ) 1.7502 ( PROT VAL 169 CG1 ) 1.7502 ( PROT VAL 169 CG2 ) 1.7502 ( PROT VAL 169 C ) 2.1877 ( PROT VAL 169 O ) 2.1877 ( PROT LYS 170 N ) 2.1877 ( PROT LYS 170 H ) 1.7502 ( PROT LYS 170 CA ) 2.1877 ( PROT LYS 170 CB ) 1.7502 ( PROT LYS 170 CG ) 1.7502 ( PROT LYS 170 CD ) 1.7502 ( PROT LYS 170 CE ) 1.7502 ( PROT LYS 170 NZ ) 1.7502 ( PROT LYS 170 HZ1 ) 1.7502 ( PROT LYS 170 HZ2 ) 1.7502 ( PROT LYS 170 HZ3 ) 1.7502 ( PROT LYS 170 C ) 2.1877 ( PROT LYS 170 O ) 2.1877 ( PROT ILE 171 N ) 2.1877 ( PROT ILE 171 H ) 1.7502 ( PROT ILE 171 CA ) 2.1877 ( PROT ILE 171 CB ) 1.7502 ( PROT ILE 171 CG2 ) 1.7502 ( PROT ILE 171 CG1 ) 1.7502 ( PROT ILE 171 CD ) 1.7502 ( PROT ILE 171 C ) 2.1877 ( PROT ILE 171 O ) 2.1877 ( PROT ASP 172 N ) 2.1877 ( PROT ASP 172 H ) 1.7502 ( PROT ASP 172 CA ) 2.1877 ( PROT ASP 172 CB ) 1.7502 ( PROT ASP 172 CG ) 1.7502 ( PROT ASP 172 OD1 ) 1.7502 ( PROT ASP 172 OD2 ) 1.7502 ( PROT ASP 172 C ) 2.1877 ( PROT ASP 172 O ) 2.1877 ( PROT ASN 173 N ) 2.1877 ( PROT ASN 173 H ) 1.7502 ( PROT ASN 173 CA ) 2.1877 ( PROT ASN 173 CB ) 1.7502 ( PROT ASN 173 CG ) 1.7502 ( PROT ASN 173 OD1 ) 1.7502 ( PROT ASN 173 ND2 ) 1.7502 ( PROT ASN 173 HD21 ) 1.7502 ( PROT ASN 173 HD22 ) 1.7502 ( PROT ASN 173 C ) 2.1877 ( PROT ASN 173 O ) 2.1877 ( PROT SER 174 N ) 2.1877 ( PROT SER 174 H ) 1.7502 ( PROT SER 174 CA ) 2.1877 ( PROT SER 174 CB ) 1.7502 ( PROT SER 174 OG ) 1.7502 ( PROT SER 174 HG ) 1.7502 ( PROT SER 174 C ) 2.1877 ( PROT SER 174 O ) 2.1877 ( PROT GLN 175 N ) 2.1877 ( PROT GLN 175 H ) 1.7502 ( PROT GLN 175 CA ) 2.1877 ( PROT GLN 175 CB ) 1.7502 ( PROT GLN 175 CG ) 1.7502 ( PROT GLN 175 CD ) 1.7502 ( PROT GLN 175 OE1 ) 1.7502 ( PROT GLN 175 NE2 ) 1.7502 ( PROT GLN 175 HE21 ) 1.7502 ( PROT GLN 175 HE22 ) 1.7502 ( PROT GLN 175 C ) 2.1877 ( PROT GLN 175 O ) 2.1877 ( PROT VAL 176 N ) 2.1877 ( PROT VAL 176 H ) 1.7502 ( PROT VAL 176 CA ) 2.1877 ( PROT VAL 176 CB ) 1.7502 ( PROT VAL 176 CG1 ) 1.7502 ( PROT VAL 176 CG2 ) 1.7502 ( PROT VAL 176 C ) 2.1877 ( PROT VAL 176 O ) 2.1877 ( PROT GLU 177 N ) 2.1877 ( PROT GLU 177 H ) 1.7502 ( PROT GLU 177 CA ) 2.1877 ( PROT GLU 177 CB ) 1.7502 ( PROT GLU 177 CG ) 1.7502 ( PROT GLU 177 CD ) 1.7502 ( PROT GLU 177 OE1 ) 1.7502 ( PROT GLU 177 OE2 ) 1.7502 ( PROT GLU 177 C ) 2.1877 ( PROT GLU 177 O ) 2.1877 ( PROT SER 178 N ) 2.1877 ( PROT SER 178 H ) 1.7502 ( PROT SER 178 CA ) 2.1877 ( PROT SER 178 CB ) 1.7502 ( PROT SER 178 OG ) 1.7502 ( PROT SER 178 HG ) 1.7502 ( PROT SER 178 C ) 2.1877 ( PROT SER 178 O ) 2.1877 ( PROT GLY 179 N ) 2.1877 ( PROT GLY 179 H ) 1.7502 ( PROT GLY 179 CA ) 2.1877 ( PROT GLY 179 C ) 2.1877 ( PROT GLY 179 O ) 2.1877 ( PROT SER 180 N ) 2.1877 ( PROT SER 180 H ) 1.7502 ( PROT SER 180 CA ) 2.1877 ( PROT SER 180 CB ) 1.7502 ( PROT SER 180 OG ) 1.7502 ( PROT SER 180 HG ) 1.7502 ( PROT SER 180 C ) 2.1877 ( PROT SER 180 O ) 2.1877 ( PROT LEU 181 N ) 2.1877 ( PROT LEU 181 H ) 1.7502 ( PROT LEU 181 CA ) 2.1877 ( PROT LEU 181 CB ) 1.7502 ( PROT LEU 181 CG ) 1.7502 ( PROT LEU 181 CD1 ) 1.7502 ( PROT LEU 181 CD2 ) 1.7502 ( PROT LEU 181 C ) 2.1877 ( PROT LEU 181 O ) 2.1877 ( PROT GLU 182 N ) 2.1877 ( PROT GLU 182 H ) 1.7502 ( PROT GLU 182 CA ) 2.1877 ( PROT GLU 182 CB ) 1.7502 ( PROT GLU 182 CG ) 1.7502 ( PROT GLU 182 CD ) 1.7502 ( PROT GLU 182 OE1 ) 1.7502 ( PROT GLU 182 OE2 ) 1.7502 ( PROT GLU 182 C ) 2.1877 ( PROT GLU 182 O ) 2.1877 ( PROT ASP 183 N ) 2.1877 ( PROT ASP 183 H ) 1.7502 ( PROT ASP 183 CA ) 2.1877 ( PROT ASP 183 CB ) 1.7502 ( PROT ASP 183 CG ) 1.7502 ( PROT ASP 183 OD1 ) 1.7502 ( PROT ASP 183 OD2 ) 1.7502 ( PROT ASP 183 C ) 2.1877 ( PROT ASP 183 O ) 2.1877 ( PROT ASP 184 N ) 2.1877 ( PROT ASP 184 H ) 1.7502 ( PROT ASP 184 CA ) 2.1877 ( PROT ASP 184 CB ) 1.7502 ( PROT ASP 184 CG ) 1.7502 ( PROT ASP 184 OD1 ) 1.7502 ( PROT ASP 184 OD2 ) 1.7502 ( PROT ASP 184 C ) 2.1877 ( PROT ASP 184 O ) 2.1877 ( PROT TRP 185 N ) 2.1877 ( PROT TRP 185 H ) 1.7502 ( PROT TRP 185 CA ) 2.1877 ( PROT TRP 185 CB ) 1.7502 ( PROT TRP 185 CG ) 1.7502 ( PROT TRP 185 CD2 ) 1.7502 ( PROT TRP 185 CE2 ) 1.7502 ( PROT TRP 185 CE3 ) 1.7502 ( PROT TRP 185 CD1 ) 1.7502 ( PROT TRP 185 NE1 ) 1.7502 ( PROT TRP 185 HE1 ) 1.7502 ( PROT TRP 185 CZ2 ) 1.7502 ( PROT TRP 185 CZ3 ) 1.7502 ( PROT TRP 185 CH2 ) 1.7502 ( PROT TRP 185 C ) 2.1877 ( PROT TRP 185 O ) 2.1877 ( PROT ASP 186 N ) 2.1877 ( PROT ASP 186 H ) 1.7502 ( PROT ASP 186 CA ) 2.1877 ( PROT ASP 186 CB ) 1.7502 ( PROT ASP 186 CG ) 1.7502 ( PROT ASP 186 OD1 ) 1.7502 ( PROT ASP 186 OD2 ) 1.7502 ( PROT ASP 186 C ) 2.1877 ( PROT ASP 186 O ) 2.1877 ( PROT PHE 187 N ) 2.1877 ( PROT PHE 187 H ) 1.7502 ( PROT PHE 187 CA ) 2.1877 ( PROT PHE 187 CB ) 1.7502 ( PROT PHE 187 CG ) 1.7502 ( PROT PHE 187 CD1 ) 1.7502 ( PROT PHE 187 CD2 ) 1.7502 ( PROT PHE 187 CE1 ) 1.7502 ( PROT PHE 187 CE2 ) 1.7502 ( PROT PHE 187 CZ ) 1.7502 ( PROT PHE 187 C ) 2.1877 ( PROT PHE 187 O ) 2.1877 ( PROT PRO 188 N ) 2.1877 ( PROT PRO 188 CD ) 1.7502 ( PROT PRO 188 CA ) 2.1877 ( PROT PRO 188 CB ) 1.7502 ( PROT PRO 188 CG ) 1.7502 ( PROT PRO 188 C ) 2.1877 ( PROT PRO 188 O ) 2.1877 ( PROT SER 189 N ) 2.1877 ( PROT SER 189 H ) 1.7502 ( PROT SER 189 CA ) 2.1877 ( PROT SER 189 CB ) 1.7502 ( PROT SER 189 OG ) 1.7502 ( PROT SER 189 HG ) 1.7502 ( PROT SER 189 C ) 2.1877 ( PROT SER 189 O ) 2.1877 ( PROT ILE 190 N ) 2.1877 ( PROT ILE 190 H ) 1.7502 ( PROT ILE 190 CA ) 2.1877 ( PROT ILE 190 CB ) 1.7502 ( PROT ILE 190 CG2 ) 1.7502 ( PROT ILE 190 CG1 ) 1.7502 ( PROT ILE 190 CD ) 1.7502 ( PROT ILE 190 C ) 2.1877 ( PROT ILE 190 O ) 2.1877 ( PROT TYR 191 N ) 2.1877 ( PROT TYR 191 H ) 1.7502 ( PROT TYR 191 CA ) 2.1877 ( PROT TYR 191 CB ) 1.7502 ( PROT TYR 191 CG ) 1.7502 ( PROT TYR 191 CD1 ) 1.7502 ( PROT TYR 191 CE1 ) 1.7502 ( PROT TYR 191 CD2 ) 1.7502 ( PROT TYR 191 CE2 ) 1.7502 ( PROT TYR 191 CZ ) 1.7502 ( PROT TYR 191 OH ) 1.7502 ( PROT TYR 191 HH ) 1.7502 ( PROT TYR 191 C ) 2.1877 ( PROT TYR 191 O ) 2.1877 ( PROT ALA 192 N ) 2.1877 ( PROT ALA 192 H ) 1.7502 ( PROT ALA 192 CA ) 2.1877 ( PROT ALA 192 CB ) 1.7502 ( PROT ALA 192 C ) 2.1877 ( PROT ALA 192 O ) 2.1877 ( PROT TYR 193 N ) 2.1877 ( PROT TYR 193 H ) 1.7502 ( PROT TYR 193 CA ) 2.1877 ( PROT TYR 193 CB ) 1.7502 ( PROT TYR 193 CG ) 1.7502 ( PROT TYR 193 CD1 ) 1.7502 ( PROT TYR 193 CE1 ) 1.7502 ( PROT TYR 193 CD2 ) 1.7502 ( PROT TYR 193 CE2 ) 1.7502 ( PROT TYR 193 CZ ) 1.7502 ( PROT TYR 193 OH ) 1.7502 ( PROT TYR 193 HH ) 1.7502 ( PROT TYR 193 C ) 2.1877 ( PROT TYR 193 O ) 2.1877 ( PROT ASP 194 N ) 2.1877 ( PROT ASP 194 H ) 1.7502 ( PROT ASP 194 CA ) 2.1877 ( PROT ASP 194 CB ) 1.7502 ( PROT ASP 194 CG ) 1.7502 ( PROT ASP 194 OD1 ) 1.7502 ( PROT ASP 194 OD2 ) 1.7502 ( PROT ASP 194 C ) 2.1877 ( PROT ASP 194 O ) 2.1877 ( PROT ASN 195 N ) 2.1877 ( PROT ASN 195 H ) 1.7502 ( PROT ASN 195 CA ) 2.1877 ( PROT ASN 195 CB ) 1.7502 ( PROT ASN 195 CG ) 1.7502 ( PROT ASN 195 OD1 ) 1.7502 ( PROT ASN 195 ND2 ) 1.7502 ( PROT ASN 195 HD21 ) 1.7502 ( PROT ASN 195 HD22 ) 1.7502 ( PROT ASN 195 C ) 2.1877 ( PROT ASN 195 O ) 2.1877 ( PROT PHE 196 N ) 2.1877 ( PROT PHE 196 H ) 1.7502 ( PROT PHE 196 CA ) 2.1877 ( PROT PHE 196 CB ) 1.7502 ( PROT PHE 196 CG ) 1.7502 ( PROT PHE 196 CD1 ) 1.7502 ( PROT PHE 196 CD2 ) 1.7502 ( PROT PHE 196 CE1 ) 1.7502 ( PROT PHE 196 CE2 ) 1.7502 ( PROT PHE 196 CZ ) 1.7502 ( PROT PHE 196 C ) 2.1877 ( PROT PHE 196 O ) 2.1877 ( PROT GLY 197 N ) 2.1877 ( PROT GLY 197 H ) 1.7502 ( PROT GLY 197 CA ) 2.1877 ( PROT GLY 197 C ) 2.1877 ( PROT GLY 197 O ) 2.1877 ( PROT VAL 198 N ) 2.1877 ( PROT VAL 198 H ) 1.7502 ( PROT VAL 198 CA ) 2.1877 ( PROT VAL 198 CB ) 1.7502 ( PROT VAL 198 CG1 ) 1.7502 ( PROT VAL 198 CG2 ) 1.7502 ( PROT VAL 198 C ) 2.1877 ( PROT VAL 198 O ) 2.1877 ( PROT LEU 199 N ) 2.1877 ( PROT LEU 199 H ) 1.7502 ( PROT LEU 199 CA ) 2.1877 ( PROT LEU 199 CB ) 1.7502 ( PROT LEU 199 CG ) 1.7502 ( PROT LEU 199 CD1 ) 1.7502 ( PROT LEU 199 CD2 ) 1.7502 ( PROT LEU 199 C ) 2.1877 ( PROT LEU 199 O ) 2.1877 ( PROT GLY 200 N ) 2.1877 ( PROT GLY 200 H ) 1.7502 ( PROT GLY 200 CA ) 2.1877 ( PROT GLY 200 C ) 2.1877 ( PROT GLY 200 O ) 2.1877 ( PROT LEU 201 N ) 2.1877 ( PROT LEU 201 H ) 1.7502 ( PROT LEU 201 CA ) 2.1877 ( PROT LEU 201 CB ) 1.7502 ( PROT LEU 201 CG ) 1.7502 ( PROT LEU 201 CD1 ) 1.7502 ( PROT LEU 201 CD2 ) 1.7502 ( PROT LEU 201 C ) 2.1877 ( PROT LEU 201 O ) 2.1877 ( PROT ASP 202 N ) 2.1877 ( PROT ASP 202 H ) 1.7502 ( PROT ASP 202 CA ) 2.1877 ( PROT ASP 202 CB ) 1.7502 ( PROT ASP 202 CG ) 1.7502 ( PROT ASP 202 OD1 ) 1.7502 ( PROT ASP 202 OD2 ) 1.7502 ( PROT ASP 202 C ) 2.1877 ( PROT ASP 202 O ) 2.1877 ( PROT LEU 203 N ) 2.1877 ( PROT LEU 203 H ) 1.7502 ( PROT LEU 203 CA ) 2.1877 ( PROT LEU 203 CB ) 1.7502 ( PROT LEU 203 CG ) 1.7502 ( PROT LEU 203 CD1 ) 1.7502 ( PROT LEU 203 CD2 ) 1.7502 ( PROT LEU 203 C ) 2.1877 ( PROT LEU 203 O ) 2.1877 ( PROT TRP 204 N ) 2.1877 ( PROT TRP 204 H ) 1.7502 ( PROT TRP 204 CA ) 2.1877 ( PROT TRP 204 CB ) 1.7502 ( PROT TRP 204 CG ) 1.7502 ( PROT TRP 204 CD2 ) 1.7502 ( PROT TRP 204 CE2 ) 1.7502 ( PROT TRP 204 CE3 ) 1.7502 ( PROT TRP 204 CD1 ) 1.7502 ( PROT TRP 204 NE1 ) 1.7502 ( PROT TRP 204 HE1 ) 1.7502 ( PROT TRP 204 CZ2 ) 1.7502 ( PROT TRP 204 CZ3 ) 1.7502 ( PROT TRP 204 CH2 ) 1.7502 ( PROT TRP 204 C ) 2.1877 ( PROT TRP 204 O ) 2.1877 ( PROT GLN 205 N ) 2.1877 ( PROT GLN 205 H ) 1.7502 ( PROT GLN 205 CA ) 2.1877 ( PROT GLN 205 CB ) 1.7502 ( PROT GLN 205 CG ) 1.7502 ( PROT GLN 205 CD ) 1.7502 ( PROT GLN 205 OE1 ) 1.7502 ( PROT GLN 205 NE2 ) 1.7502 ( PROT GLN 205 HE21 ) 1.7502 ( PROT GLN 205 HE22 ) 1.7502 ( PROT GLN 205 C ) 2.1877 ( PROT GLN 205 O ) 2.1877 ( PROT VAL 206 N ) 2.1877 ( PROT VAL 206 H ) 1.7502 ( PROT VAL 206 CA ) 2.1877 ( PROT VAL 206 CB ) 1.7502 ( PROT VAL 206 CG1 ) 1.7502 ( PROT VAL 206 CG2 ) 1.7502 ( PROT VAL 206 C ) 2.1877 ( PROT VAL 206 O ) 2.1877 ( PROT LYS 207 N ) 2.1877 ( PROT LYS 207 H ) 1.7502 ( PROT LYS 207 CA ) 2.1877 ( PROT LYS 207 CB ) 1.7502 ( PROT LYS 207 CG ) 1.7502 ( PROT LYS 207 CD ) 1.7502 ( PROT LYS 207 CE ) 1.7502 ( PROT LYS 207 NZ ) 1.7502 ( PROT LYS 207 HZ1 ) 1.7502 ( PROT LYS 207 HZ2 ) 1.7502 ( PROT LYS 207 HZ3 ) 1.7502 ( PROT LYS 207 C ) 2.1877 ( PROT LYS 207 O ) 2.1877 ( PROT SER 208 N ) 2.1877 ( PROT SER 208 H ) 1.7502 ( PROT SER 208 CA ) 2.1877 ( PROT SER 208 CB ) 1.7502 ( PROT SER 208 OG ) 1.7502 ( PROT SER 208 HG ) 1.7502 ( PROT SER 208 C ) 2.1877 ( PROT SER 208 O ) 2.1877 ( PROT GLY 209 N ) 2.1877 ( PROT GLY 209 H ) 1.7502 ( PROT GLY 209 CA ) 2.1877 ( PROT GLY 209 C ) 2.1877 ( PROT GLY 209 O ) 2.1877 ( PROT THR 210 N ) 2.1877 ( PROT THR 210 H ) 1.7502 ( PROT THR 210 CA ) 2.1877 ( PROT THR 210 CB ) 1.7502 ( PROT THR 210 OG1 ) 1.7502 ( PROT THR 210 HG1 ) 1.7502 ( PROT THR 210 CG2 ) 1.7502 ( PROT THR 210 C ) 2.1877 ( PROT THR 210 O ) 2.1877 ( PROT ILE 211 N ) 2.1877 ( PROT ILE 211 H ) 1.7502 ( PROT ILE 211 CA ) 2.1877 ( PROT ILE 211 CB ) 1.7502 ( PROT ILE 211 CG2 ) 1.7502 ( PROT ILE 211 CG1 ) 1.7502 ( PROT ILE 211 CD ) 1.7502 ( PROT ILE 211 C ) 2.1877 ( PROT ILE 211 O ) 2.1877 ( PROT PHE 212 N ) 2.1877 ( PROT PHE 212 H ) 1.7502 ( PROT PHE 212 CA ) 2.1877 ( PROT PHE 212 CB ) 1.7502 ( PROT PHE 212 CG ) 1.7502 ( PROT PHE 212 CD1 ) 1.7502 ( PROT PHE 212 CD2 ) 1.7502 ( PROT PHE 212 CE1 ) 1.7502 ( PROT PHE 212 CE2 ) 1.7502 ( PROT PHE 212 CZ ) 1.7502 ( PROT PHE 212 C ) 2.1877 ( PROT PHE 212 O ) 2.1877 ( PROT ASP 213 N ) 2.1877 ( PROT ASP 213 H ) 1.7502 ( PROT ASP 213 CA ) 2.1877 ( PROT ASP 213 CB ) 1.7502 ( PROT ASP 213 CG ) 1.7502 ( PROT ASP 213 OD1 ) 1.7502 ( PROT ASP 213 OD2 ) 1.7502 ( PROT ASP 213 C ) 2.1877 ( PROT ASP 213 O ) 2.1877 ( PROT ASN 214 N ) 2.1877 ( PROT ASN 214 H ) 1.7502 ( PROT ASN 214 CA ) 2.1877 ( PROT ASN 214 CB ) 1.7502 ( PROT ASN 214 CG ) 1.7502 ( PROT ASN 214 OD1 ) 1.7502 ( PROT ASN 214 ND2 ) 1.7502 ( PROT ASN 214 HD21 ) 1.7502 ( PROT ASN 214 HD22 ) 1.7502 ( PROT ASN 214 C ) 2.1877 ( PROT ASN 214 O ) 2.1877 ( PROT PHE 215 N ) 2.1877 ( PROT PHE 215 H ) 1.7502 ( PROT PHE 215 CA ) 2.1877 ( PROT PHE 215 CB ) 1.7502 ( PROT PHE 215 CG ) 1.7502 ( PROT PHE 215 CD1 ) 1.7502 ( PROT PHE 215 CD2 ) 1.7502 ( PROT PHE 215 CE1 ) 1.7502 ( PROT PHE 215 CE2 ) 1.7502 ( PROT PHE 215 CZ ) 1.7502 ( PROT PHE 215 C ) 2.1877 ( PROT PHE 215 O ) 2.1877 ( PROT LEU 216 N ) 2.1877 ( PROT LEU 216 H ) 1.7502 ( PROT LEU 216 CA ) 2.1877 ( PROT LEU 216 CB ) 1.7502 ( PROT LEU 216 CG ) 1.7502 ( PROT LEU 216 CD1 ) 1.7502 ( PROT LEU 216 CD2 ) 1.7502 ( PROT LEU 216 C ) 2.1877 ( PROT LEU 216 O ) 2.1877 ( PROT ILE 217 N ) 2.1877 ( PROT ILE 217 H ) 1.7502 ( PROT ILE 217 CA ) 2.1877 ( PROT ILE 217 CB ) 1.7502 ( PROT ILE 217 CG2 ) 1.7502 ( PROT ILE 217 CG1 ) 1.7502 ( PROT ILE 217 CD ) 1.7502 ( PROT ILE 217 C ) 2.1877 ( PROT ILE 217 O ) 2.1877 ( PROT THR 218 N ) 2.1877 ( PROT THR 218 H ) 1.7502 ( PROT THR 218 CA ) 2.1877 ( PROT THR 218 CB ) 1.7502 ( PROT THR 218 OG1 ) 1.7502 ( PROT THR 218 HG1 ) 1.7502 ( PROT THR 218 CG2 ) 1.7502 ( PROT THR 218 C ) 2.1877 ( PROT THR 218 O ) 2.1877 ( PROT ASN 219 N ) 2.1877 ( PROT ASN 219 H ) 1.7502 ( PROT ASN 219 CA ) 2.1877 ( PROT ASN 219 CB ) 1.7502 ( PROT ASN 219 CG ) 1.7502 ( PROT ASN 219 OD1 ) 1.7502 ( PROT ASN 219 ND2 ) 1.7502 ( PROT ASN 219 HD21 ) 1.7502 ( PROT ASN 219 HD22 ) 1.7502 ( PROT ASN 219 C ) 2.1877 ( PROT ASN 219 O ) 2.1877 ( PROT ASP 220 N ) 2.1877 ( PROT ASP 220 H ) 1.7502 ( PROT ASP 220 CA ) 2.1877 ( PROT ASP 220 CB ) 1.7502 ( PROT ASP 220 CG ) 1.7502 ( PROT ASP 220 OD1 ) 1.7502 ( PROT ASP 220 OD2 ) 1.7502 ( PROT ASP 220 C ) 2.1877 ( PROT ASP 220 O ) 2.1877 ( PROT GLU 221 N ) 2.1877 ( PROT GLU 221 H ) 1.7502 ( PROT GLU 221 CA ) 2.1877 ( PROT GLU 221 CB ) 1.7502 ( PROT GLU 221 CG ) 1.7502 ( PROT GLU 221 CD ) 1.7502 ( PROT GLU 221 OE1 ) 1.7502 ( PROT GLU 221 OE2 ) 1.7502 ( PROT GLU 221 C ) 2.1877 ( PROT GLU 221 O ) 2.1877 ( PROT ALA 222 N ) 2.1877 ( PROT ALA 222 H ) 1.7502 ( PROT ALA 222 CA ) 2.1877 ( PROT ALA 222 CB ) 1.7502 ( PROT ALA 222 C ) 2.1877 ( PROT ALA 222 O ) 2.1877 ( PROT TYR 223 N ) 2.1877 ( PROT TYR 223 H ) 1.7502 ( PROT TYR 223 CA ) 2.1877 ( PROT TYR 223 CB ) 1.7502 ( PROT TYR 223 CG ) 1.7502 ( PROT TYR 223 CD1 ) 1.7502 ( PROT TYR 223 CE1 ) 1.7502 ( PROT TYR 223 CD2 ) 1.7502 ( PROT TYR 223 CE2 ) 1.7502 ( PROT TYR 223 CZ ) 1.7502 ( PROT TYR 223 OH ) 1.7502 ( PROT TYR 223 HH ) 1.7502 ( PROT TYR 223 C ) 2.1877 ( PROT TYR 223 O ) 2.1877 ( PROT ALA 224 N ) 2.1877 ( PROT ALA 224 H ) 1.7502 ( PROT ALA 224 CA ) 2.1877 ( PROT ALA 224 CB ) 1.7502 ( PROT ALA 224 C ) 2.1877 ( PROT ALA 224 O ) 2.1877 ( PROT GLU 225 N ) 2.1877 ( PROT GLU 225 H ) 1.7502 ( PROT GLU 225 CA ) 2.1877 ( PROT GLU 225 CB ) 1.7502 ( PROT GLU 225 CG ) 1.7502 ( PROT GLU 225 CD ) 1.7502 ( PROT GLU 225 OE1 ) 1.7502 ( PROT GLU 225 OE2 ) 1.7502 ( PROT GLU 225 C ) 2.1877 ( PROT GLU 225 O ) 2.1877 ( PROT GLU 226 N ) 2.1877 ( PROT GLU 226 H ) 1.7502 ( PROT GLU 226 CA ) 2.1877 ( PROT GLU 226 CB ) 1.7502 ( PROT GLU 226 CG ) 1.7502 ( PROT GLU 226 CD ) 1.7502 ( PROT GLU 226 OE1 ) 1.7502 ( PROT GLU 226 OE2 ) 1.7502 ( PROT GLU 226 C ) 2.1877 ( PROT GLU 226 O ) 2.1877 ( PROT PHE 227 N ) 2.1877 ( PROT PHE 227 H ) 1.7502 ( PROT PHE 227 CA ) 2.1877 ( PROT PHE 227 CB ) 1.7502 ( PROT PHE 227 CG ) 1.7502 ( PROT PHE 227 CD1 ) 1.7502 ( PROT PHE 227 CD2 ) 1.7502 ( PROT PHE 227 CE1 ) 1.7502 ( PROT PHE 227 CE2 ) 1.7502 ( PROT PHE 227 CZ ) 1.7502 ( PROT PHE 227 C ) 2.1877 ( PROT PHE 227 O ) 2.1877 ( PROT GLY 228 N ) 2.1877 ( PROT GLY 228 H ) 1.7502 ( PROT GLY 228 CA ) 2.1877 ( PROT GLY 228 C ) 2.1877 ( PROT GLY 228 O ) 2.1877 ( PROT ASN 229 N ) 2.1877 ( PROT ASN 229 H ) 1.7502 ( PROT ASN 229 CA ) 2.1877 ( PROT ASN 229 CB ) 1.7502 ( PROT ASN 229 CG ) 1.7502 ( PROT ASN 229 OD1 ) 1.7502 ( PROT ASN 229 ND2 ) 1.7502 ( PROT ASN 229 HD21 ) 1.7502 ( PROT ASN 229 HD22 ) 1.7502 ( PROT ASN 229 C ) 2.1877 ( PROT ASN 229 O ) 2.1877 ( PROT GLU 230 N ) 2.1877 ( PROT GLU 230 H ) 1.7502 ( PROT GLU 230 CA ) 2.1877 ( PROT GLU 230 CB ) 1.7502 ( PROT GLU 230 CG ) 1.7502 ( PROT GLU 230 CD ) 1.7502 ( PROT GLU 230 OE1 ) 1.7502 ( PROT GLU 230 OE2 ) 1.7502 ( PROT GLU 230 C ) 2.1877 ( PROT GLU 230 O ) 2.1877 ( PROT THR 231 N ) 2.1877 ( PROT THR 231 H ) 1.7502 ( PROT THR 231 CA ) 2.1877 ( PROT THR 231 CB ) 1.7502 ( PROT THR 231 OG1 ) 1.7502 ( PROT THR 231 HG1 ) 1.7502 ( PROT THR 231 CG2 ) 1.7502 ( PROT THR 231 C ) 2.1877 ( PROT THR 231 O ) 2.1877 ( PROT TRP 232 N ) 2.1877 ( PROT TRP 232 H ) 1.7502 ( PROT TRP 232 CA ) 2.1877 ( PROT TRP 232 CB ) 1.7502 ( PROT TRP 232 CG ) 1.7502 ( PROT TRP 232 CD2 ) 1.7502 ( PROT TRP 232 CE2 ) 1.7502 ( PROT TRP 232 CE3 ) 1.7502 ( PROT TRP 232 CD1 ) 1.7502 ( PROT TRP 232 NE1 ) 1.7502 ( PROT TRP 232 HE1 ) 1.7502 ( PROT TRP 232 CZ2 ) 1.7502 ( PROT TRP 232 CZ3 ) 1.7502 ( PROT TRP 232 CH2 ) 1.7502 ( PROT TRP 232 C ) 2.1877 ( PROT TRP 232 O ) 2.1877 ( PROT GLY 233 N ) 2.1877 ( PROT GLY 233 H ) 1.7502 ( PROT GLY 233 CA ) 2.1877 ( PROT GLY 233 C ) 2.1877 ( PROT GLY 233 O ) 2.1877 ( PROT VAL 234 N ) 2.1877 ( PROT VAL 234 H ) 1.7502 ( PROT VAL 234 CA ) 2.1877 ( PROT VAL 234 CB ) 1.7502 ( PROT VAL 234 CG1 ) 1.7502 ( PROT VAL 234 CG2 ) 1.7502 ( PROT VAL 234 C ) 2.1877 ( PROT VAL 234 O ) 2.1877 ( PROT THR 235 N ) 2.1877 ( PROT THR 235 H ) 1.7502 ( PROT THR 235 CA ) 2.1877 ( PROT THR 235 CB ) 1.7502 ( PROT THR 235 OG1 ) 1.7502 ( PROT THR 235 HG1 ) 1.7502 ( PROT THR 235 CG2 ) 1.7502 ( PROT THR 235 C ) 2.1877 ( PROT THR 235 O ) 2.1877 ( PROT LYS 236 N ) 2.1877 ( PROT LYS 236 H ) 1.7502 ( PROT LYS 236 CA ) 2.1877 ( PROT LYS 236 CB ) 1.7502 ( PROT LYS 236 CG ) 1.7502 ( PROT LYS 236 CD ) 1.7502 ( PROT LYS 236 CE ) 1.7502 ( PROT LYS 236 NZ ) 1.7502 ( PROT LYS 236 HZ1 ) 1.7502 ( PROT LYS 236 HZ2 ) 1.7502 ( PROT LYS 236 HZ3 ) 1.7502 ( PROT LYS 236 C ) 2.1877 ( PROT LYS 236 O ) 2.1877 ( PROT ALA 237 N ) 2.1877 ( PROT ALA 237 H ) 1.7502 ( PROT ALA 237 CA ) 2.1877 ( PROT ALA 237 CB ) 1.7502 ( PROT ALA 237 C ) 2.1877 ( PROT ALA 237 O ) 2.1877 ( PROT ALA 238 N ) 2.1877 ( PROT ALA 238 H ) 1.7502 ( PROT ALA 238 CA ) 2.1877 ( PROT ALA 238 CB ) 1.7502 ( PROT ALA 238 C ) 2.1877 ( PROT ALA 238 O ) 2.1877 ( PROT GLU 239 N ) 2.1877 ( PROT GLU 239 H ) 1.7502 ( PROT GLU 239 CA ) 2.1877 ( PROT GLU 239 CB ) 1.7502 ( PROT GLU 239 CG ) 1.7502 ( PROT GLU 239 CD ) 1.7502 ( PROT GLU 239 OE1 ) 1.7502 ( PROT GLU 239 OE2 ) 1.7502 ( PROT GLU 239 C ) 2.1877 ( PROT GLU 239 O ) 2.1877 ( PROT LYS 240 N ) 2.1877 ( PROT LYS 240 H ) 1.7502 ( PROT LYS 240 CA ) 2.1877 ( PROT LYS 240 CB ) 1.7502 ( PROT LYS 240 CG ) 1.7502 ( PROT LYS 240 CD ) 1.7502 ( PROT LYS 240 CE ) 1.7502 ( PROT LYS 240 NZ ) 1.7502 ( PROT LYS 240 HZ1 ) 1.7502 ( PROT LYS 240 HZ2 ) 1.7502 ( PROT LYS 240 HZ3 ) 1.7502 ( PROT LYS 240 C ) 2.1877 ( PROT LYS 240 O ) 2.1877 ( PROT GLN 241 N ) 2.1877 ( PROT GLN 241 H ) 1.7502 ( PROT GLN 241 CA ) 2.1877 ( PROT GLN 241 CB ) 1.7502 ( PROT GLN 241 CG ) 1.7502 ( PROT GLN 241 CD ) 1.7502 ( PROT GLN 241 OE1 ) 1.7502 ( PROT GLN 241 NE2 ) 1.7502 ( PROT GLN 241 HE21 ) 1.7502 ( PROT GLN 241 HE22 ) 1.7502 ( PROT GLN 241 C ) 2.1877 ( PROT GLN 241 O ) 2.1877 ( PROT MET 242 N ) 2.1877 ( PROT MET 242 H ) 1.7502 ( PROT MET 242 CA ) 2.1877 ( PROT MET 242 CB ) 1.7502 ( PROT MET 242 CG ) 1.7502 ( PROT MET 242 SD ) 1.7502 ( PROT MET 242 CE ) 1.7502 ( PROT MET 242 C ) 2.1877 ( PROT MET 242 O ) 2.1877 ( PROT LYS 243 N ) 2.1877 ( PROT LYS 243 H ) 1.7502 ( PROT LYS 243 CA ) 2.1877 ( PROT LYS 243 CB ) 1.7502 ( PROT LYS 243 CG ) 1.7502 ( PROT LYS 243 CD ) 1.7502 ( PROT LYS 243 CE ) 1.7502 ( PROT LYS 243 NZ ) 1.7502 ( PROT LYS 243 HZ1 ) 1.7502 ( PROT LYS 243 HZ2 ) 1.7502 ( PROT LYS 243 HZ3 ) 1.7502 ( PROT LYS 243 C ) 2.1877 ( PROT LYS 243 O ) 2.1877 ( PROT ASP 244 N ) 2.1877 ( PROT ASP 244 H ) 1.7502 ( PROT ASP 244 CA ) 2.1877 ( PROT ASP 244 CB ) 1.7502 ( PROT ASP 244 CG ) 1.7502 ( PROT ASP 244 OD1 ) 1.7502 ( PROT ASP 244 OD2 ) 1.7502 ( PROT ASP 244 C ) 2.1877 ( PROT ASP 244 O ) 2.1877 ( PROT LYS 245 N ) 2.1877 ( PROT LYS 245 H ) 1.7502 ( PROT LYS 245 CA ) 2.1877 ( PROT LYS 245 CB ) 1.7502 ( PROT LYS 245 CG ) 1.7502 ( PROT LYS 245 CD ) 1.7502 ( PROT LYS 245 CE ) 1.7502 ( PROT LYS 245 NZ ) 1.7502 ( PROT LYS 245 HZ1 ) 1.7502 ( PROT LYS 245 HZ2 ) 1.7502 ( PROT LYS 245 HZ3 ) 1.7502 ( PROT LYS 245 C ) 2.1877 ( PROT LYS 245 O ) 2.1877 ( PROT GLN 246 N ) 2.1877 ( PROT GLN 246 H ) 1.7502 ( PROT GLN 246 CA ) 2.1877 ( PROT GLN 246 CB ) 1.7502 ( PROT GLN 246 CG ) 1.7502 ( PROT GLN 246 CD ) 1.7502 ( PROT GLN 246 OE1 ) 1.7502 ( PROT GLN 246 NE2 ) 1.7502 ( PROT GLN 246 HE21 ) 1.7502 ( PROT GLN 246 HE22 ) 1.7502 ( PROT GLN 246 C ) 2.1877 ( PROT GLN 246 O ) 2.1877 ( PROT ASP 247 N ) 2.1877 ( PROT ASP 247 H ) 1.7502 ( PROT ASP 247 CA ) 2.1877 ( PROT ASP 247 CB ) 1.7502 ( PROT ASP 247 CG ) 1.7502 ( PROT ASP 247 OD1 ) 1.7502 ( PROT ASP 247 OD2 ) 1.7502 ( PROT ASP 247 C ) 2.1877 ( PROT ASP 247 O ) 2.1877 ( PROT GLU 248 N ) 2.1877 ( PROT GLU 248 H ) 1.7502 ( PROT GLU 248 CA ) 2.1877 ( PROT GLU 248 CB ) 1.7502 ( PROT GLU 248 CG ) 1.7502 ( PROT GLU 248 CD ) 1.7502 ( PROT GLU 248 OE1 ) 1.7502 ( PROT GLU 248 OE2 ) 1.7502 ( PROT GLU 248 C ) 2.1877 ( PROT GLU 248 O ) 2.1877 ( PROT GLU 249 N ) 2.1877 ( PROT GLU 249 H ) 1.7502 ( PROT GLU 249 CA ) 2.1877 ( PROT GLU 249 CB ) 1.7502 ( PROT GLU 249 CG ) 1.7502 ( PROT GLU 249 CD ) 1.7502 ( PROT GLU 249 OE1 ) 1.7502 ( PROT GLU 249 OE2 ) 1.7502 ( PROT GLU 249 C ) 2.1877 ( PROT GLU 249 OT1 ) 1.7502 ( PROT GLU 249 OT2 ) 1.7502 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36012 35.19881 108.53878 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00015 0.00022 0.00047 ROTATION MATRIX 1.000000 -0.000079 0.000010 0.000079 1.000000 -0.000009 -0.000010 0.000009 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 388.5182 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.399526 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.3995" Parameter: A <- "0.3995" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41771 35.27125 108.71607 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00334 0.00340 -0.00212 ROTATION MATRIX 1.000000 -0.000111 -0.000374 0.000111 1.000000 -0.000227 0.000374 0.000227 1.000000 AXIS OF ROTATION IS -0.502537 0.828594 -0.246756 ANGLE IS 0.03 TOTAL SQUARE DIFF IS 47.9503 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.438830 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.3995" RDCMND substituted energy or value "?RMS" to " 0.4388" Parameter: A <- "0.3995 0.4388" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *6600 0.3995 0.4388 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 1190.63" Parameter: H <- "1190.63" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2551.95101 1190.62548 1.42170 ENER INTERN> 179.42585 436.26668 0.00000 267.99450 53.09723 ENER EXTERN> -2221.27211 -1267.46316 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2551.95" Parameter: B <- "-2551.95" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1267.46" Parameter: C <- "-1267.46" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2221.27" Parameter: C <- "-3488.73" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3488.73" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 179.43" Parameter: D <- "179.43" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 436.27" Parameter: D <- " 615.70" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 267.99" Parameter: D <- " 883.69" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 53.10" Parameter: D <- " 936.79" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 936.79" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 6600 ENER= -2551.95 GRMS= 1.42 ELEC= -1267.46 VDW= -2221.27 RDTITL> *EXTERNAL= -3488.73 INTERNAL= 936.79 USER= 0.00 HARM= 1190.63 RDTITL> *BOND= 179.43 ANGL= 436.27 DIHE= 267.99 IMPR= 53.10 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505420 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505440 ATOM PAIRS WERE FOUND FOR ATOM LIST 36995 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -1777.70284 -774.24816 0.49771 0.02000 MINI INTERN> 179.42585 436.26668 0.00000 267.99450 53.09723 MINI EXTERN> -2221.27211 -1267.46316 0.00000 0.00000 0.00000 MINI CONSTR> 774.24816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -1722.83801 -54.86483 11.10380 0.00360 MINI INTERN> 155.70343 437.24158 0.00000 271.74487 88.26021 MINI EXTERN> -2219.81057 -1283.16891 0.00000 0.00000 0.00000 MINI CONSTR> 827.19136 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505411 ATOM PAIRS WERE FOUND FOR ATOM LIST 36990 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -1794.56401 71.72599 0.80426 0.00065 MINI INTERN> 141.58648 418.54703 0.00000 270.10687 54.82998 MINI EXTERN> -2223.00813 -1282.48939 0.00000 0.00000 0.00000 MINI CONSTR> 825.86316 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -1796.44486 1.88086 0.42758 0.00028 MINI INTERN> 142.03185 416.42753 0.00000 270.06055 54.98052 MINI EXTERN> -2224.45397 -1282.95472 0.00000 0.00000 0.00000 MINI CONSTR> 827.46338 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505399 ATOM PAIRS WERE FOUND FOR ATOM LIST 36990 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -1797.04027 0.59540 0.69129 0.00029 MINI INTERN> 141.91206 414.34381 0.00000 271.22688 54.64691 MINI EXTERN> -2225.12538 -1283.45635 0.00000 0.00000 0.00000 MINI CONSTR> 829.41181 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -1798.03281 0.99254 0.18798 0.00013 MINI INTERN> 140.52481 414.94921 0.00000 270.47977 54.41720 MINI EXTERN> -2225.55664 -1284.02873 0.00000 0.00000 0.00000 MINI CONSTR> 831.18157 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505393 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -1798.65691 0.62410 0.17047 0.00013 MINI INTERN> 139.82647 414.14262 0.00000 270.58887 54.32000 MINI EXTERN> -2226.03570 -1284.69643 0.00000 0.00000 0.00000 MINI CONSTR> 833.19725 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -1799.26678 0.60987 0.19846 0.00013 MINI INTERN> 138.92289 413.44703 0.00000 270.70889 54.17168 MINI EXTERN> -2226.50522 -1285.44121 0.00000 0.00000 0.00000 MINI CONSTR> 835.42915 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505372 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -1799.78127 0.51449 0.18955 0.00014 MINI INTERN> 138.20870 412.78396 0.00000 270.77653 54.09662 MINI EXTERN> -2226.90182 -1286.11396 0.00000 0.00000 0.00000 MINI CONSTR> 837.36870 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -1800.27216 0.49090 0.20817 0.00014 MINI INTERN> 137.40287 412.27547 0.00000 270.75183 54.05275 MINI EXTERN> -2227.29170 -1286.81861 0.00000 0.00000 0.00000 MINI CONSTR> 839.35522 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505346 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -1800.71724 0.44508 0.21352 0.00015 MINI INTERN> 136.75606 411.62246 0.00000 270.84770 53.97226 MINI EXTERN> -2227.65170 -1287.48357 0.00000 0.00000 0.00000 MINI CONSTR> 841.21955 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -1801.14039 0.42315 0.25406 0.00016 MINI INTERN> 136.21554 410.75747 0.00000 271.09599 53.85440 MINI EXTERN> -2228.01304 -1288.16142 0.00000 0.00000 0.00000 MINI CONSTR> 843.11067 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505347 ATOM PAIRS WERE FOUND FOR ATOM LIST 36999 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -1801.50412 0.36372 0.29225 0.00016 MINI INTERN> 135.43662 410.50740 0.00000 271.01334 53.81730 MINI EXTERN> -2228.34109 -1288.81008 0.00000 0.00000 0.00000 MINI CONSTR> 844.87240 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -1801.93640 0.43229 0.23172 0.00017 MINI INTERN> 134.92870 409.92596 0.00000 270.90622 53.87106 MINI EXTERN> -2228.67656 -1289.50041 0.00000 0.00000 0.00000 MINI CONSTR> 846.60863 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505346 ATOM PAIRS WERE FOUND FOR ATOM LIST 37004 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -1802.17729 0.24088 0.39578 0.00017 MINI INTERN> 134.29937 409.75239 0.00000 270.74621 53.95150 MINI EXTERN> -2228.96142 -1290.09409 0.00000 0.00000 0.00000 MINI CONSTR> 848.12876 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -1802.46824 0.29095 0.41705 0.00018 MINI INTERN> 133.88996 409.28073 0.00000 270.74212 53.95448 MINI EXTERN> -2229.23208 -1290.65919 0.00000 0.00000 0.00000 MINI CONSTR> 849.55575 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505335 ATOM PAIRS WERE FOUND FOR ATOM LIST 36997 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -1802.84606 0.37782 0.12894 0.00008 MINI INTERN> 134.08367 407.95653 0.00000 271.23062 53.73989 MINI EXTERN> -2229.46441 -1291.11940 0.00000 0.00000 0.00000 MINI CONSTR> 850.72704 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -1802.93656 0.09051 0.47462 0.00019 MINI INTERN> 133.26855 408.42418 0.00000 270.72031 54.00105 MINI EXTERN> -2229.70047 -1291.65807 0.00000 0.00000 0.00000 MINI CONSTR> 852.00789 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505343 ATOM PAIRS WERE FOUND FOR ATOM LIST 36994 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -1803.34481 0.40825 0.15288 0.00008 MINI INTERN> 133.30036 407.17463 0.00000 271.34984 53.62296 MINI EXTERN> -2229.94061 -1292.12425 0.00000 0.00000 0.00000 MINI CONSTR> 853.27226 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -1803.54146 0.19665 0.10826 0.00009 MINI INTERN> 132.97465 406.96820 0.00000 271.28769 53.63980 MINI EXTERN> -2230.12352 -1292.52253 0.00000 0.00000 0.00000 MINI CONSTR> 854.23426 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505347 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -1803.76768 0.22622 0.10912 0.00009 MINI INTERN> 132.64818 406.59497 0.00000 271.32160 53.60582 MINI EXTERN> -2230.34870 -1293.00947 0.00000 0.00000 0.00000 MINI CONSTR> 855.41994 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -1803.96827 0.20060 0.22190 0.00009 MINI INTERN> 132.41467 406.00864 0.00000 271.52848 53.51763 MINI EXTERN> -2230.58628 -1293.51307 0.00000 0.00000 0.00000 MINI CONSTR> 856.66166 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505342 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -1804.17608 0.20781 0.13310 0.00010 MINI INTERN> 132.04247 405.92492 0.00000 271.40953 53.50742 MINI EXTERN> -2230.77174 -1293.93209 0.00000 0.00000 0.00000 MINI CONSTR> 857.64341 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -1804.37173 0.19565 0.14931 0.00010 MINI INTERN> 131.75720 405.58909 0.00000 271.45093 53.46781 MINI EXTERN> -2230.98198 -1294.39644 0.00000 0.00000 0.00000 MINI CONSTR> 858.74166 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505345 ATOM PAIRS WERE FOUND FOR ATOM LIST 37005 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -1804.51672 0.14499 0.24777 0.00010 MINI INTERN> 131.58668 405.12694 0.00000 271.60391 53.42011 MINI EXTERN> -2231.17463 -1294.81520 0.00000 0.00000 0.00000 MINI CONSTR> 859.73547 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -1804.68818 0.17146 0.26132 0.00011 MINI INTERN> 131.36273 404.79460 0.00000 271.64006 53.39885 MINI EXTERN> -2231.37029 -1295.25217 0.00000 0.00000 0.00000 MINI CONSTR> 860.73805 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505339 ATOM PAIRS WERE FOUND FOR ATOM LIST 37003 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -1804.84416 0.15598 0.28703 0.00011 MINI INTERN> 131.15199 404.47620 0.00000 271.68599 53.37220 MINI EXTERN> -2231.55813 -1295.67376 0.00000 0.00000 0.00000 MINI CONSTR> 861.70134 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -1804.98952 0.14536 0.27334 0.00012 MINI INTERN> 130.92957 404.30024 0.00000 271.67101 53.34775 MINI EXTERN> -2231.71435 -1296.03054 0.00000 0.00000 0.00000 MINI CONSTR> 862.50680 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505340 ATOM PAIRS WERE FOUND FOR ATOM LIST 37001 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -1805.14062 0.15109 0.28292 0.00012 MINI INTERN> 130.70499 404.05792 0.00000 271.68761 53.31800 MINI EXTERN> -2231.89298 -1296.43839 0.00000 0.00000 0.00000 MINI CONSTR> 863.42222 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -1805.33637 0.19576 0.08705 0.00005 MINI INTERN> 130.31756 404.28477 0.00000 271.33397 53.38935 MINI EXTERN> -2232.04868 -1296.82255 0.00000 0.00000 0.00000 MINI CONSTR> 864.20921 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505328 ATOM PAIRS WERE FOUND FOR ATOM LIST 37002 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -1805.40462 0.06824 0.30829 0.00013 MINI INTERN> 130.33713 403.58323 0.00000 271.73066 53.27376 MINI EXTERN> -2232.21992 -1297.18871 0.00000 0.00000 0.00000 MINI CONSTR> 865.07923 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -1805.53341 0.12879 0.31875 0.00013 MINI INTERN> 130.16644 403.34846 0.00000 271.74851 53.25355 MINI EXTERN> -2232.38269 -1297.56518 0.00000 0.00000 0.00000 MINI CONSTR> 865.89750 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505329 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -1805.73687 0.20346 0.09647 0.00006 MINI INTERN> 129.71799 403.74173 0.00000 271.30071 53.32941 MINI EXTERN> -2232.53247 -1297.94815 0.00000 0.00000 0.00000 MINI CONSTR> 866.65389 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -1805.84396 0.10709 0.07837 0.00006 MINI INTERN> 129.61274 403.50453 0.00000 271.34404 53.30550 MINI EXTERN> -2232.66314 -1298.25071 0.00000 0.00000 0.00000 MINI CONSTR> 867.30308 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505328 ATOM PAIRS WERE FOUND FOR ATOM LIST 37010 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -1805.96409 0.12013 0.07650 0.00006 MINI INTERN> 129.45371 403.31623 0.00000 271.34466 53.28631 MINI EXTERN> -2232.81431 -1298.60614 0.00000 0.00000 0.00000 MINI CONSTR> 868.05545 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -1806.08258 0.11850 0.07610 0.00006 MINI INTERN> 129.29421 403.13909 0.00000 271.33841 53.26925 MINI EXTERN> -2232.96577 -1298.96441 0.00000 0.00000 0.00000 MINI CONSTR> 868.80664 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505326 ATOM PAIRS WERE FOUND FOR ATOM LIST 37012 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -1806.19552 0.11294 0.14885 0.00007 MINI INTERN> 129.06026 403.11099 0.00000 271.21378 53.29818 MINI EXTERN> -2233.12983 -1299.36263 0.00000 0.00000 0.00000 MINI CONSTR> 869.61374 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -1806.30265 0.10713 0.09616 0.00007 MINI INTERN> 128.95695 402.89243 0.00000 271.27828 53.24270 MINI EXTERN> -2233.25645 -1299.65971 0.00000 0.00000 0.00000 MINI CONSTR> 870.24315 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505318 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -1806.40682 0.10417 0.10233 0.00007 MINI INTERN> 128.80812 402.75680 0.00000 271.26081 53.22849 MINI EXTERN> -2233.39657 -1299.99646 0.00000 0.00000 0.00000 MINI CONSTR> 870.93198 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -1806.48861 0.08179 0.17643 0.00007 MINI INTERN> 128.62398 402.74131 0.00000 271.15724 53.26140 MINI EXTERN> -2233.53011 -1300.32515 0.00000 0.00000 0.00000 MINI CONSTR> 871.58273 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505312 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -1806.58261 0.09401 0.17959 0.00008 MINI INTERN> 128.51164 402.59151 0.00000 271.14847 53.25195 MINI EXTERN> -2233.66104 -1300.64090 0.00000 0.00000 0.00000 MINI CONSTR> 872.21576 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -1806.67288 0.09027 0.19089 0.00008 MINI INTERN> 128.39247 402.46365 0.00000 271.12819 53.24569 MINI EXTERN> -2233.79171 -1300.95815 0.00000 0.00000 0.00000 MINI CONSTR> 872.84699 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505332 ATOM PAIRS WERE FOUND FOR ATOM LIST 37014 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -1806.75547 0.08259 0.21000 0.00008 MINI INTERN> 128.27155 402.36102 0.00000 271.09768 53.24429 MINI EXTERN> -2233.91705 -1301.26464 0.00000 0.00000 0.00000 MINI CONSTR> 873.45169 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -1806.83334 0.07787 0.19902 0.00009 MINI INTERN> 128.17594 402.25026 0.00000 271.09983 53.22216 MINI EXTERN> -2234.02212 -1301.52018 0.00000 0.00000 0.00000 MINI CONSTR> 873.96079 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505324 ATOM PAIRS WERE FOUND FOR ATOM LIST 37021 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -1806.91504 0.08170 0.20584 0.00009 MINI INTERN> 128.06003 402.15053 0.00000 271.08074 53.21045 MINI EXTERN> -2234.14282 -1301.81664 0.00000 0.00000 0.00000 MINI CONSTR> 874.54267 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -1807.02111 0.10608 0.06356 0.00004 MINI INTERN> 128.12013 401.69981 0.00000 271.32254 53.08732 MINI EXTERN> -2234.25298 -1302.06662 0.00000 0.00000 0.00000 MINI CONSTR> 875.06869 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505327 ATOM PAIRS WERE FOUND FOR ATOM LIST 37024 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -1807.05908 0.03797 0.22473 0.00010 MINI INTERN> 127.86278 401.96616 0.00000 271.03958 53.19893 MINI EXTERN> -2234.36424 -1302.36273 0.00000 0.00000 0.00000 MINI CONSTR> 875.60045 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -1807.13082 0.07174 0.23148 0.00010 MINI INTERN> 127.77368 401.86676 0.00000 271.02177 53.19219 MINI EXTERN> -2234.47545 -1302.63777 0.00000 0.00000 0.00000 MINI CONSTR> 876.12800 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505334 ATOM PAIRS WERE FOUND FOR ATOM LIST 37028 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -1807.19964 0.06882 0.24278 0.00010 MINI INTERN> 127.68207 401.77884 0.00000 270.99794 53.18820 MINI EXTERN> -2234.58632 -1302.91335 0.00000 0.00000 0.00000 MINI CONSTR> 876.65298 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -1807.31182 0.11218 0.07898 0.00004 MINI INTERN> 127.78122 401.25549 0.00000 271.31638 53.01856 MINI EXTERN> -2234.69198 -1303.14926 0.00000 0.00000 0.00000 MINI CONSTR> 877.15776 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505329 ATOM PAIRS WERE FOUND FOR ATOM LIST 37029 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -1807.36887 0.05705 0.05697 0.00005 MINI INTERN> 127.70061 401.22489 0.00000 271.26223 53.03029 MINI EXTERN> -2234.77592 -1303.36168 0.00000 0.00000 0.00000 MINI CONSTR> 877.55070 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -1807.43567 0.06679 0.05641 0.00005 MINI INTERN> 127.62588 401.12920 0.00000 271.25167 53.01896 MINI EXTERN> -2234.88004 -1303.62140 0.00000 0.00000 0.00000 MINI CONSTR> 878.04007 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505332 ATOM PAIRS WERE FOUND FOR ATOM LIST 37029 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -1807.50337 0.06770 0.10185 0.00005 MINI INTERN> 127.59272 400.91997 0.00000 271.32110 52.97888 MINI EXTERN> -2234.99786 -1303.90907 0.00000 0.00000 0.00000 MINI CONSTR> 878.59089 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -1807.56315 0.05978 0.07223 0.00005 MINI INTERN> 127.49575 400.91371 0.00000 271.26360 52.97890 MINI EXTERN> -2235.08533 -1304.13241 0.00000 0.00000 0.00000 MINI CONSTR> 879.00262 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505337 ATOM PAIRS WERE FOUND FOR ATOM LIST 37034 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -1807.62305 0.05990 0.07271 0.00005 MINI INTERN> 127.42692 400.83427 0.00000 271.25196 52.96705 MINI EXTERN> -2235.18192 -1304.37540 0.00000 0.00000 0.00000 MINI CONSTR> 879.45408 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -1807.68097 0.05792 0.08092 0.00006 MINI INTERN> 127.36760 400.73978 0.00000 271.25228 52.95202 MINI EXTERN> -2235.27818 -1304.61711 0.00000 0.00000 0.00000 MINI CONSTR> 879.90264 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505334 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -1807.72549 0.04452 0.13171 0.00006 MINI INTERN> 127.35212 400.57418 0.00000 271.31104 52.92517 MINI EXTERN> -2235.36767 -1304.83750 0.00000 0.00000 0.00000 MINI CONSTR> 880.31717 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -1807.77910 0.05362 0.13590 0.00006 MINI INTERN> 127.30367 400.48411 0.00000 271.30556 52.91679 MINI EXTERN> -2235.45900 -1305.06789 0.00000 0.00000 0.00000 MINI CONSTR> 880.73765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505340 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -1807.83021 0.05111 0.14644 0.00006 MINI INTERN> 127.25927 400.38919 0.00000 271.30690 52.90564 MINI EXTERN> -2235.54969 -1305.29660 0.00000 0.00000 0.00000 MINI CONSTR> 881.15507 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -1807.87690 0.04669 0.16106 0.00006 MINI INTERN> 127.21905 400.29618 0.00000 271.31294 52.89312 MINI EXTERN> -2235.63589 -1305.51418 0.00000 0.00000 0.00000 MINI CONSTR> 881.55188 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505346 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -1807.92161 0.04471 0.15169 0.00007 MINI INTERN> 127.16195 400.26394 0.00000 271.28801 52.88650 MINI EXTERN> -2235.70787 -1305.69854 0.00000 0.00000 0.00000 MINI CONSTR> 881.88440 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -1807.96923 0.04763 0.15691 0.00007 MINI INTERN> 127.11038 400.19785 0.00000 271.27999 52.87493 MINI EXTERN> -2235.79267 -1305.91453 0.00000 0.00000 0.00000 MINI CONSTR> 882.27482 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505344 ATOM PAIRS WERE FOUND FOR ATOM LIST 37044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -1808.03158 0.06234 0.04800 0.00003 MINI INTERN> 126.95203 400.39456 0.00000 271.06930 52.92700 MINI EXTERN> -2235.86647 -1306.11836 0.00000 0.00000 0.00000 MINI CONSTR> 882.61035 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -1808.05383 0.02225 0.17106 0.00007 MINI INTERN> 127.02945 400.06026 0.00000 271.27234 52.85641 MINI EXTERN> -2235.94871 -1306.31205 0.00000 0.00000 0.00000 MINI CONSTR> 882.98847 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505339 ATOM PAIRS WERE FOUND FOR ATOM LIST 37044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -1808.09570 0.04187 0.17650 0.00008 MINI INTERN> 126.99246 399.99185 0.00000 271.26649 52.84830 MINI EXTERN> -2236.02655 -1306.51083 0.00000 0.00000 0.00000 MINI CONSTR> 883.34257 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -1808.13594 0.04024 0.18534 0.00008 MINI INTERN> 126.95787 399.92064 0.00000 271.26429 52.83911 MINI EXTERN> -2236.10421 -1306.70921 0.00000 0.00000 0.00000 MINI CONSTR> 883.69556 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505339 ATOM PAIRS WERE FOUND FOR ATOM LIST 37042 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -1808.20191 0.06597 0.06051 0.00003 MINI INTERN> 126.75185 400.23011 0.00000 270.98170 52.90571 MINI EXTERN> -2236.17319 -1306.90760 0.00000 0.00000 0.00000 MINI CONSTR> 884.00950 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -1808.23580 0.03389 0.04369 0.00004 MINI INTERN> 126.74663 400.13239 0.00000 271.00771 52.88950 MINI EXTERN> -2236.23310 -1307.05873 0.00000 0.00000 0.00000 MINI CONSTR> 884.27980 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505341 ATOM PAIRS WERE FOUND FOR ATOM LIST 37042 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -1808.27572 0.03991 0.04314 0.00004 MINI INTERN> 126.70824 400.08166 0.00000 270.99369 52.88282 MINI EXTERN> -2236.30691 -1307.24886 0.00000 0.00000 0.00000 MINI CONSTR> 884.61365 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -1808.31494 0.03923 0.04362 0.00004 MINI INTERN> 126.66847 400.03698 0.00000 270.97575 52.87761 MINI EXTERN> -2236.38026 -1307.43836 0.00000 0.00000 0.00000 MINI CONSTR> 884.94485 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505343 ATOM PAIRS WERE FOUND FOR ATOM LIST 37045 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -1808.35108 0.03613 0.08867 0.00004 MINI INTERN> 126.58706 400.08484 0.00000 270.88714 52.89894 MINI EXTERN> -2236.45768 -1307.64386 0.00000 0.00000 0.00000 MINI CONSTR> 885.29248 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -1808.38770 0.03663 0.05434 0.00004 MINI INTERN> 126.57791 399.98853 0.00000 270.92145 52.87096 MINI EXTERN> -2236.51956 -1307.80031 0.00000 0.00000 0.00000 MINI CONSTR> 885.57331 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505343 ATOM PAIRS WERE FOUND FOR ATOM LIST 37042 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -1808.42346 0.03576 0.05796 0.00004 MINI INTERN> 126.53780 399.95571 0.00000 270.90034 52.86655 MINI EXTERN> -2236.58885 -1307.98030 0.00000 0.00000 0.00000 MINI CONSTR> 885.88528 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -1808.45175 0.02828 0.10251 0.00004 MINI INTERN> 126.46971 399.99529 0.00000 270.82652 52.88660 MINI EXTERN> -2236.65519 -1308.15702 0.00000 0.00000 0.00000 MINI CONSTR> 886.18234 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505337 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -1808.48420 0.03245 0.10437 0.00005 MINI INTERN> 126.44198 399.95306 0.00000 270.81143 52.88351 MINI EXTERN> -2236.71962 -1308.32413 0.00000 0.00000 0.00000 MINI CONSTR> 886.46958 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -1808.51574 0.03155 0.11057 0.00005 MINI INTERN> 126.41014 399.92053 0.00000 270.79034 52.88207 MINI EXTERN> -2236.78433 -1308.49260 0.00000 0.00000 0.00000 MINI CONSTR> 886.75811 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505338 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -1808.54506 0.02932 0.12129 0.00005 MINI INTERN> 126.37538 399.89861 0.00000 270.76386 52.88301 MINI EXTERN> -2236.84704 -1308.65657 0.00000 0.00000 0.00000 MINI CONSTR> 887.03770 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -1808.57276 0.02770 0.11531 0.00005 MINI INTERN> 126.35164 399.86224 0.00000 270.75806 52.87404 MINI EXTERN> -2236.90021 -1308.79438 0.00000 0.00000 0.00000 MINI CONSTR> 887.27586 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505347 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -1808.60165 0.02889 0.12043 0.00005 MINI INTERN> 126.31790 399.83905 0.00000 270.73758 52.87085 MINI EXTERN> -2236.96075 -1308.95269 0.00000 0.00000 0.00000 MINI CONSTR> 887.54640 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -1808.63071 0.02905 0.12249 0.00005 MINI INTERN> 126.28804 399.80969 0.00000 270.72100 52.86658 MINI EXTERN> -2237.02102 -1309.11005 0.00000 0.00000 0.00000 MINI CONSTR> 887.81506 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505349 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -1808.66784 0.03713 0.03897 0.00002 MINI INTERN> 126.36106 399.56423 0.00000 270.86492 52.79994 MINI EXTERN> -2237.07532 -1309.23880 0.00000 0.00000 0.00000 MINI CONSTR> 888.05612 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -1808.67996 0.01213 0.13460 0.00006 MINI INTERN> 126.23416 399.76676 0.00000 270.68190 52.86515 MINI EXTERN> -2237.12865 -1309.39192 0.00000 0.00000 0.00000 MINI CONSTR> 888.29265 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505351 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -1808.70596 0.02599 0.13941 0.00006 MINI INTERN> 126.20865 399.74075 0.00000 270.66303 52.86361 MINI EXTERN> -2237.18564 -1309.54110 0.00000 0.00000 0.00000 MINI CONSTR> 888.54475 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -1808.73075 0.02479 0.14715 0.00006 MINI INTERN> 126.18110 399.72084 0.00000 270.64058 52.86368 MINI EXTERN> -2237.24217 -1309.68951 0.00000 0.00000 0.00000 MINI CONSTR> 888.79473 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505349 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -1808.77176 0.04101 0.04899 0.00003 MINI INTERN> 126.27607 399.42118 0.00000 270.83326 52.77166 MINI EXTERN> -2237.29598 -1309.81359 0.00000 0.00000 0.00000 MINI CONSTR> 889.03565 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -1808.79253 0.02078 0.03414 0.00003 MINI INTERN> 126.24442 399.43334 0.00000 270.79257 52.78074 MINI EXTERN> -2237.33818 -1309.92639 0.00000 0.00000 0.00000 MINI CONSTR> 889.22098 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505357 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -1808.81722 0.02469 0.03397 0.00003 MINI INTERN> 126.22425 399.40284 0.00000 270.78041 52.77621 MINI EXTERN> -2237.39172 -1310.06642 0.00000 0.00000 0.00000 MINI CONSTR> 889.45720 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -1808.84222 0.02500 0.06240 0.00003 MINI INTERN> 126.23229 399.30353 0.00000 270.81683 52.75421 MINI EXTERN> -2237.45229 -1310.22072 0.00000 0.00000 0.00000 MINI CONSTR> 889.72393 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505362 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -1808.86455 0.02233 0.04369 0.00003 MINI INTERN> 126.19484 399.32115 0.00000 270.77675 52.75794 MINI EXTERN> -2237.49731 -1310.34107 0.00000 0.00000 0.00000 MINI CONSTR> 889.92315 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -1808.88705 0.02250 0.04387 0.00003 MINI INTERN> 126.17506 399.29603 0.00000 270.76446 52.75329 MINI EXTERN> -2237.54734 -1310.47227 0.00000 0.00000 0.00000 MINI CONSTR> 890.14373 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505363 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -1808.90902 0.02198 0.04826 0.00003 MINI INTERN> 126.15976 399.26199 0.00000 270.75880 52.74665 MINI EXTERN> -2237.59745 -1310.60322 0.00000 0.00000 0.00000 MINI CONSTR> 890.36445 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -1808.92614 0.01712 0.08034 0.00004 MINI INTERN> 126.16919 399.17977 0.00000 270.79102 52.73015 MINI EXTERN> -2237.64476 -1310.72379 0.00000 0.00000 0.00000 MINI CONSTR> 890.57229 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505361 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -1808.94665 0.02051 0.08214 0.00004 MINI INTERN> 126.15622 399.14910 0.00000 270.78180 52.72668 MINI EXTERN> -2237.69225 -1310.84817 0.00000 0.00000 0.00000 MINI CONSTR> 890.77998 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -1808.96661 0.01996 0.08727 0.00004 MINI INTERN> 126.14513 399.11436 0.00000 270.77629 52.72166 MINI EXTERN> -2237.74003 -1310.97302 0.00000 0.00000 0.00000 MINI CONSTR> 890.98901 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505361 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -1808.98512 0.01850 0.09628 0.00004 MINI INTERN> 126.13694 399.07536 0.00000 270.77566 52.71524 MINI EXTERN> -2237.78640 -1311.09387 0.00000 0.00000 0.00000 MINI CONSTR> 891.19196 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -1809.00260 0.01749 0.09167 0.00004 MINI INTERN> 126.11753 399.06716 0.00000 270.75874 52.71302 MINI EXTERN> -2237.82529 -1311.19661 0.00000 0.00000 0.00000 MINI CONSTR> 891.36285 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505360 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -1809.02091 0.01831 0.09574 0.00004 MINI INTERN> 126.10339 399.04159 0.00000 270.75140 52.70759 MINI EXTERN> -2237.86988 -1311.31356 0.00000 0.00000 0.00000 MINI CONSTR> 891.55855 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -1809.03936 0.01845 0.09745 0.00004 MINI INTERN> 126.08839 399.01905 0.00000 270.74126 52.70341 MINI EXTERN> -2237.91428 -1311.43024 0.00000 0.00000 0.00000 MINI CONSTR> 891.75305 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505367 ATOM PAIRS WERE FOUND FOR ATOM LIST 37038 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -1809.06302 0.02366 0.03096 0.00002 MINI INTERN> 126.00227 399.16428 0.00000 270.60452 52.74109 MINI EXTERN> -2237.95195 -1311.53925 0.00000 0.00000 0.00000 MINI CONSTR> 891.91601 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -1809.07079 0.00777 0.10703 0.00005 MINI INTERN> 126.06964 398.96506 0.00000 270.73165 52.69477 MINI EXTERN> -2237.99392 -1311.63875 0.00000 0.00000 0.00000 MINI CONSTR> 892.10075 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505361 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -1809.08737 0.01658 0.11085 0.00005 MINI INTERN> 126.05990 398.93805 0.00000 270.72494 52.69074 MINI EXTERN> -2238.03599 -1311.74901 0.00000 0.00000 0.00000 MINI CONSTR> 892.28400 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -1809.08737 0.01658 0.11085 0.00002 STPD INTERN> 126.05990 398.93805 0.00000 270.72494 52.69074 STPD EXTERN> -2238.03599 -1311.74901 0.00000 0.00000 0.00000 STPD CONSTR> 892.28400 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505361 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505362 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -1809.08784 0.00046 0.09214 0.00000 MINI INTERN> 125.92416 399.24887 0.00000 270.49697 52.76965 MINI EXTERN> -2238.02674 -1311.74311 0.00000 0.00000 0.00000 MINI CONSTR> 892.24237 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -1809.78832 0.70049 0.03005 0.01337 MINI INTERN> 124.90247 397.71875 0.00000 269.67946 52.49313 MINI EXTERN> -2241.29411 -1320.16323 0.00000 0.00000 0.00000 MINI CONSTR> 906.87519 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -1809.81231 0.02399 0.05153 0.00905 MINI INTERN> 125.05772 397.87655 0.00000 269.61794 52.47831 MINI EXTERN> -2241.14988 -1320.43080 0.00000 0.00000 0.00000 MINI CONSTR> 906.73783 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -1809.90229 0.08998 0.05127 0.04222 MINI INTERN> 125.66450 398.30913 0.00000 269.27798 52.52394 MINI EXTERN> -2241.00933 -1320.14517 0.00000 0.00000 0.00000 MINI CONSTR> 905.47666 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -1809.92240 0.02011 0.02718 0.00904 MINI INTERN> 125.62168 398.46414 0.00000 269.24735 52.52502 MINI EXTERN> -2241.12355 -1320.00830 0.00000 0.00000 0.00000 MINI CONSTR> 905.35126 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -1809.93560 0.01320 0.02933 0.00842 MINI INTERN> 125.53755 398.43978 0.00000 269.21984 52.55692 MINI EXTERN> -2241.34016 -1319.96602 0.00000 0.00000 0.00000 MINI CONSTR> 905.61649 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -1809.95151 0.01591 0.02880 0.01140 MINI INTERN> 125.43251 398.15174 0.00000 269.22929 52.57218 MINI EXTERN> -2241.37296 -1320.13573 0.00000 0.00000 0.00000 MINI CONSTR> 906.17145 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -1809.96239 0.01088 0.02201 0.00904 MINI INTERN> 125.23657 398.08741 0.00000 269.19691 52.52401 MINI EXTERN> -2241.34335 -1320.27062 0.00000 0.00000 0.00000 MINI CONSTR> 906.60667 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -1809.96997 0.00758 0.01806 0.00719 MINI INTERN> 125.16655 397.99003 0.00000 269.21518 52.49160 MINI EXTERN> -2241.31882 -1320.36879 0.00000 0.00000 0.00000 MINI CONSTR> 906.85428 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -1809.97447 0.00450 0.01464 0.00578 MINI INTERN> 125.19381 398.00244 0.00000 269.19283 52.49484 MINI EXTERN> -2241.34459 -1320.37482 0.00000 0.00000 0.00000 MINI CONSTR> 906.86103 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -1809.97772 0.00325 0.01418 0.00574 MINI INTERN> 125.24854 398.05154 0.00000 269.18968 52.48884 MINI EXTERN> -2241.37032 -1320.36052 0.00000 0.00000 0.00000 MINI CONSTR> 906.77451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -1809.98047 0.00274 0.01279 0.00418 MINI INTERN> 125.31587 398.13499 0.00000 269.15162 52.49532 MINI EXTERN> -2241.35055 -1320.37952 0.00000 0.00000 0.00000 MINI CONSTR> 906.65180 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with gradient tolerance ( 0.0100000) satisfied. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 58 -1809.98174 0.00127 0.00893 0.02000 CONJ INTERN> 125.34618 398.18924 0.00000 269.12893 52.49773 CONJ EXTERN> -2241.33597 -1320.38881 0.00000 0.00000 0.00000 CONJ CONSTR> 906.58096 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "7200" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 1.1376 ( PROT GLY 1 HT2 ) 1.1376 ( PROT GLY 1 N ) 1.4220 ( PROT GLY 1 HT3 ) 1.1376 ( PROT GLY 1 CA ) 1.4220 ( PROT GLY 1 C ) 1.4220 ( PROT GLY 1 O ) 1.4220 ( PROT SER 2 N ) 1.4220 ( PROT SER 2 H ) 1.1376 ( PROT SER 2 CA ) 1.4220 ( PROT SER 2 CB ) 1.1376 ( PROT SER 2 OG ) 1.1376 ( PROT SER 2 HG ) 1.1376 ( PROT SER 2 C ) 1.4220 ( PROT SER 2 O ) 1.4220 ( PROT GLU 3 N ) 1.4220 ( PROT GLU 3 H ) 1.1376 ( PROT GLU 3 CA ) 1.4220 ( PROT GLU 3 CB ) 1.1376 ( PROT GLU 3 CG ) 1.1376 ( PROT GLU 3 CD ) 1.1376 ( PROT GLU 3 OE1 ) 1.1376 ( PROT GLU 3 OE2 ) 1.1376 ( PROT GLU 3 C ) 1.4220 ( PROT GLU 3 O ) 1.4220 ( PROT PRO 4 N ) 1.4220 ( PROT PRO 4 CD ) 1.1376 ( PROT PRO 4 CA ) 1.4220 ( PROT PRO 4 CB ) 1.1376 ( PROT PRO 4 CG ) 1.1376 ( PROT PRO 4 C ) 1.4220 ( PROT PRO 4 O ) 1.4220 ( PROT ALA 5 N ) 1.4220 ( PROT ALA 5 H ) 1.1376 ( PROT ALA 5 CA ) 1.4220 ( PROT ALA 5 CB ) 1.1376 ( PROT ALA 5 C ) 1.4220 ( PROT ALA 5 O ) 1.4220 ( PROT VAL 6 N ) 1.4220 ( PROT VAL 6 H ) 1.1376 ( PROT VAL 6 CA ) 1.4220 ( PROT VAL 6 CB ) 1.1376 ( PROT VAL 6 CG1 ) 1.1376 ( PROT VAL 6 CG2 ) 1.1376 ( PROT VAL 6 C ) 1.4220 ( PROT VAL 6 O ) 1.4220 ( PROT TYR 7 N ) 1.4220 ( PROT TYR 7 H ) 1.1376 ( PROT TYR 7 CA ) 1.4220 ( PROT TYR 7 CB ) 1.1376 ( PROT TYR 7 CG ) 1.1376 ( PROT TYR 7 CD1 ) 1.1376 ( PROT TYR 7 CE1 ) 1.1376 ( PROT TYR 7 CD2 ) 1.1376 ( PROT TYR 7 CE2 ) 1.1376 ( PROT TYR 7 CZ ) 1.1376 ( PROT TYR 7 OH ) 1.1376 ( PROT TYR 7 HH ) 1.1376 ( PROT TYR 7 C ) 1.4220 ( PROT TYR 7 O ) 1.4220 ( PROT PHE 8 N ) 1.4220 ( PROT PHE 8 H ) 1.1376 ( PROT PHE 8 CA ) 1.4220 ( PROT PHE 8 CB ) 1.1376 ( PROT PHE 8 CG ) 1.1376 ( PROT PHE 8 CD1 ) 1.1376 ( PROT PHE 8 CD2 ) 1.1376 ( PROT PHE 8 CE1 ) 1.1376 ( PROT PHE 8 CE2 ) 1.1376 ( PROT PHE 8 CZ ) 1.1376 ( PROT PHE 8 C ) 1.4220 ( PROT PHE 8 O ) 1.4220 ( PROT LYS 9 N ) 1.4220 ( PROT LYS 9 H ) 1.1376 ( PROT LYS 9 CA ) 1.4220 ( PROT LYS 9 CB ) 1.1376 ( PROT LYS 9 CG ) 1.1376 ( PROT LYS 9 CD ) 1.1376 ( PROT LYS 9 CE ) 1.1376 ( PROT LYS 9 NZ ) 1.1376 ( PROT LYS 9 HZ1 ) 1.1376 ( PROT LYS 9 HZ2 ) 1.1376 ( PROT LYS 9 HZ3 ) 1.1376 ( PROT LYS 9 C ) 1.4220 ( PROT LYS 9 O ) 1.4220 ( PROT GLU 10 N ) 1.4220 ( PROT GLU 10 H ) 1.1376 ( PROT GLU 10 CA ) 1.4220 ( PROT GLU 10 CB ) 1.1376 ( PROT GLU 10 CG ) 1.1376 ( PROT GLU 10 CD ) 1.1376 ( PROT GLU 10 OE1 ) 1.1376 ( PROT GLU 10 OE2 ) 1.1376 ( PROT GLU 10 C ) 1.4220 ( PROT GLU 10 O ) 1.4220 ( PROT GLN 11 N ) 1.4220 ( PROT GLN 11 H ) 1.1376 ( PROT GLN 11 CA ) 1.4220 ( PROT GLN 11 CB ) 1.1376 ( PROT GLN 11 CG ) 1.1376 ( PROT GLN 11 CD ) 1.1376 ( PROT GLN 11 OE1 ) 1.1376 ( PROT GLN 11 NE2 ) 1.1376 ( PROT GLN 11 HE21 ) 1.1376 ( PROT GLN 11 HE22 ) 1.1376 ( PROT GLN 11 C ) 1.4220 ( PROT GLN 11 O ) 1.4220 ( PROT PHE 12 N ) 1.4220 ( PROT PHE 12 H ) 1.1376 ( PROT PHE 12 CA ) 1.4220 ( PROT PHE 12 CB ) 1.1376 ( PROT PHE 12 CG ) 1.1376 ( PROT PHE 12 CD1 ) 1.1376 ( PROT PHE 12 CD2 ) 1.1376 ( PROT PHE 12 CE1 ) 1.1376 ( PROT PHE 12 CE2 ) 1.1376 ( PROT PHE 12 CZ ) 1.1376 ( PROT PHE 12 C ) 1.4220 ( PROT PHE 12 O ) 1.4220 ( PROT LEU 13 N ) 1.4220 ( PROT LEU 13 H ) 1.1376 ( PROT LEU 13 CA ) 1.4220 ( PROT LEU 13 CB ) 1.1376 ( PROT LEU 13 CG ) 1.1376 ( PROT LEU 13 CD1 ) 1.1376 ( PROT LEU 13 CD2 ) 1.1376 ( PROT LEU 13 C ) 1.4220 ( PROT LEU 13 O ) 1.4220 ( PROT ASP 14 N ) 1.4220 ( PROT ASP 14 H ) 1.1376 ( PROT ASP 14 CA ) 1.4220 ( PROT ASP 14 CB ) 1.1376 ( PROT ASP 14 CG ) 1.1376 ( PROT ASP 14 OD1 ) 1.1376 ( PROT ASP 14 OD2 ) 1.1376 ( PROT ASP 14 C ) 1.4220 ( PROT ASP 14 O ) 1.4220 ( PROT GLY 15 N ) 1.4220 ( PROT GLY 15 H ) 1.1376 ( PROT GLY 15 CA ) 1.4220 ( PROT GLY 15 C ) 1.4220 ( PROT GLY 15 O ) 1.4220 ( PROT ASP 16 N ) 1.4220 ( PROT ASP 16 H ) 1.1376 ( PROT ASP 16 CA ) 1.4220 ( PROT ASP 16 CB ) 1.1376 ( PROT ASP 16 CG ) 1.1376 ( PROT ASP 16 OD1 ) 1.1376 ( PROT ASP 16 OD2 ) 1.1376 ( PROT ASP 16 C ) 1.4220 ( PROT ASP 16 O ) 1.4220 ( PROT GLY 17 N ) 1.4220 ( PROT GLY 17 H ) 1.1376 ( PROT GLY 17 CA ) 1.4220 ( PROT GLY 17 C ) 1.4220 ( PROT GLY 17 O ) 1.4220 ( PROT TRP 18 N ) 1.4220 ( PROT TRP 18 H ) 1.1376 ( PROT TRP 18 CA ) 1.4220 ( PROT TRP 18 CB ) 1.1376 ( PROT TRP 18 CG ) 1.1376 ( PROT TRP 18 CD2 ) 1.1376 ( PROT TRP 18 CE2 ) 1.1376 ( PROT TRP 18 CE3 ) 1.1376 ( PROT TRP 18 CD1 ) 1.1376 ( PROT TRP 18 NE1 ) 1.1376 ( PROT TRP 18 HE1 ) 1.1376 ( PROT TRP 18 CZ2 ) 1.1376 ( PROT TRP 18 CZ3 ) 1.1376 ( PROT TRP 18 CH2 ) 1.1376 ( PROT TRP 18 C ) 1.4220 ( PROT TRP 18 O ) 1.4220 ( PROT THR 19 N ) 1.4220 ( PROT THR 19 H ) 1.1376 ( PROT THR 19 CA ) 1.4220 ( PROT THR 19 CB ) 1.1376 ( PROT THR 19 OG1 ) 1.1376 ( PROT THR 19 HG1 ) 1.1376 ( PROT THR 19 CG2 ) 1.1376 ( PROT THR 19 C ) 1.4220 ( PROT THR 19 O ) 1.4220 ( PROT SER 20 N ) 1.4220 ( PROT SER 20 H ) 1.1376 ( PROT SER 20 CA ) 1.4220 ( PROT SER 20 CB ) 1.1376 ( PROT SER 20 OG ) 1.1376 ( PROT SER 20 HG ) 1.1376 ( PROT SER 20 C ) 1.4220 ( PROT SER 20 O ) 1.4220 ( PROT ARG 21 N ) 1.4220 ( PROT ARG 21 H ) 1.1376 ( PROT ARG 21 CA ) 1.4220 ( PROT ARG 21 CB ) 1.1376 ( PROT ARG 21 CG ) 1.1376 ( PROT ARG 21 CD ) 1.1376 ( PROT ARG 21 NE ) 1.1376 ( PROT ARG 21 HE ) 1.1376 ( PROT ARG 21 CZ ) 1.1376 ( PROT ARG 21 NH1 ) 1.1376 ( PROT ARG 21 HH11 ) 1.1376 ( PROT ARG 21 HH12 ) 1.1376 ( PROT ARG 21 NH2 ) 1.1376 ( PROT ARG 21 HH21 ) 1.1376 ( PROT ARG 21 HH22 ) 1.1376 ( PROT ARG 21 C ) 1.4220 ( PROT ARG 21 O ) 1.4220 ( PROT TRP 22 N ) 1.4220 ( PROT TRP 22 H ) 1.1376 ( PROT TRP 22 CA ) 1.4220 ( PROT TRP 22 CB ) 1.1376 ( PROT TRP 22 CG ) 1.1376 ( PROT TRP 22 CD2 ) 1.1376 ( PROT TRP 22 CE2 ) 1.1376 ( PROT TRP 22 CE3 ) 1.1376 ( PROT TRP 22 CD1 ) 1.1376 ( PROT TRP 22 NE1 ) 1.1376 ( PROT TRP 22 HE1 ) 1.1376 ( PROT TRP 22 CZ2 ) 1.1376 ( PROT TRP 22 CZ3 ) 1.1376 ( PROT TRP 22 CH2 ) 1.1376 ( PROT TRP 22 C ) 1.4220 ( PROT TRP 22 O ) 1.4220 ( PROT ILE 23 N ) 1.4220 ( PROT ILE 23 H ) 1.1376 ( PROT ILE 23 CA ) 1.4220 ( PROT ILE 23 CB ) 1.1376 ( PROT ILE 23 CG2 ) 1.1376 ( PROT ILE 23 CG1 ) 1.1376 ( PROT ILE 23 CD ) 1.1376 ( PROT ILE 23 C ) 1.4220 ( PROT ILE 23 O ) 1.4220 ( PROT GLU 24 N ) 1.4220 ( PROT GLU 24 H ) 1.1376 ( PROT GLU 24 CA ) 1.4220 ( PROT GLU 24 CB ) 1.1376 ( PROT GLU 24 CG ) 1.1376 ( PROT GLU 24 CD ) 1.1376 ( PROT GLU 24 OE1 ) 1.1376 ( PROT GLU 24 OE2 ) 1.1376 ( PROT GLU 24 C ) 1.4220 ( PROT GLU 24 O ) 1.4220 ( PROT SER 25 N ) 1.4220 ( PROT SER 25 H ) 1.1376 ( PROT SER 25 CA ) 1.4220 ( PROT SER 25 CB ) 1.1376 ( PROT SER 25 OG ) 1.1376 ( PROT SER 25 HG ) 1.1376 ( PROT SER 25 C ) 1.4220 ( PROT SER 25 O ) 1.4220 ( PROT LYS 26 N ) 1.4220 ( PROT LYS 26 H ) 1.1376 ( PROT LYS 26 CA ) 1.4220 ( PROT LYS 26 CB ) 1.1376 ( PROT LYS 26 CG ) 1.1376 ( PROT LYS 26 CD ) 1.1376 ( PROT LYS 26 CE ) 1.1376 ( PROT LYS 26 NZ ) 1.1376 ( PROT LYS 26 HZ1 ) 1.1376 ( PROT LYS 26 HZ2 ) 1.1376 ( PROT LYS 26 HZ3 ) 1.1376 ( PROT LYS 26 C ) 1.4220 ( PROT LYS 26 O ) 1.4220 ( PROT HIS 27 N ) 1.4220 ( PROT HIS 27 H ) 1.1376 ( PROT HIS 27 CA ) 1.4220 ( PROT HIS 27 CB ) 1.1376 ( PROT HIS 27 CG ) 1.1376 ( PROT HIS 27 ND1 ) 1.1376 ( PROT HIS 27 HD1 ) 1.1376 ( PROT HIS 27 CD2 ) 1.1376 ( PROT HIS 27 NE2 ) 1.1376 ( PROT HIS 27 CE1 ) 1.1376 ( PROT HIS 27 C ) 1.4220 ( PROT HIS 27 O ) 1.4220 ( PROT LYS 28 N ) 1.4220 ( PROT LYS 28 H ) 1.1376 ( PROT LYS 28 CA ) 1.4220 ( PROT LYS 28 CB ) 1.1376 ( PROT LYS 28 CG ) 1.1376 ( PROT LYS 28 CD ) 1.1376 ( PROT LYS 28 CE ) 1.1376 ( PROT LYS 28 NZ ) 1.1376 ( PROT LYS 28 HZ1 ) 1.1376 ( PROT LYS 28 HZ2 ) 1.1376 ( PROT LYS 28 HZ3 ) 1.1376 ( PROT LYS 28 C ) 1.4220 ( PROT LYS 28 O ) 1.4220 ( PROT SER 29 N ) 1.4220 ( PROT SER 29 H ) 1.1376 ( PROT SER 29 CA ) 1.4220 ( PROT SER 29 CB ) 1.1376 ( PROT SER 29 OG ) 1.1376 ( PROT SER 29 HG ) 1.1376 ( PROT SER 29 C ) 1.4220 ( PROT SER 29 O ) 1.4220 ( PROT ASP 30 N ) 1.4220 ( PROT ASP 30 H ) 1.1376 ( PROT ASP 30 CA ) 1.4220 ( PROT ASP 30 CB ) 1.1376 ( PROT ASP 30 CG ) 1.1376 ( PROT ASP 30 OD1 ) 1.1376 ( PROT ASP 30 OD2 ) 1.1376 ( PROT ASP 30 C ) 1.4220 ( PROT ASP 30 O ) 1.4220 ( PROT PHE 31 N ) 1.4220 ( PROT PHE 31 H ) 1.1376 ( PROT PHE 31 CA ) 1.4220 ( PROT PHE 31 CB ) 1.1376 ( PROT PHE 31 CG ) 1.1376 ( PROT PHE 31 CD1 ) 1.1376 ( PROT PHE 31 CD2 ) 1.1376 ( PROT PHE 31 CE1 ) 1.1376 ( PROT PHE 31 CE2 ) 1.1376 ( PROT PHE 31 CZ ) 1.1376 ( PROT PHE 31 C ) 1.4220 ( PROT PHE 31 O ) 1.4220 ( PROT GLY 32 N ) 1.4220 ( PROT GLY 32 H ) 1.1376 ( PROT GLY 32 CA ) 1.4220 ( PROT GLY 32 C ) 1.4220 ( PROT GLY 32 O ) 1.4220 ( PROT LYS 33 N ) 1.4220 ( PROT LYS 33 H ) 1.1376 ( PROT LYS 33 CA ) 1.4220 ( PROT LYS 33 CB ) 1.1376 ( PROT LYS 33 CG ) 1.1376 ( PROT LYS 33 CD ) 1.1376 ( PROT LYS 33 CE ) 1.1376 ( PROT LYS 33 NZ ) 1.1376 ( PROT LYS 33 HZ1 ) 1.1376 ( PROT LYS 33 HZ2 ) 1.1376 ( PROT LYS 33 HZ3 ) 1.1376 ( PROT LYS 33 C ) 1.4220 ( PROT LYS 33 O ) 1.4220 ( PROT PHE 34 N ) 1.4220 ( PROT PHE 34 H ) 1.1376 ( PROT PHE 34 CA ) 1.4220 ( PROT PHE 34 CB ) 1.1376 ( PROT PHE 34 CG ) 1.1376 ( PROT PHE 34 CD1 ) 1.1376 ( PROT PHE 34 CD2 ) 1.1376 ( PROT PHE 34 CE1 ) 1.1376 ( PROT PHE 34 CE2 ) 1.1376 ( PROT PHE 34 CZ ) 1.1376 ( PROT PHE 34 C ) 1.4220 ( PROT PHE 34 O ) 1.4220 ( PROT VAL 35 N ) 1.4220 ( PROT VAL 35 H ) 1.1376 ( PROT VAL 35 CA ) 1.4220 ( PROT VAL 35 CB ) 1.1376 ( PROT VAL 35 CG1 ) 1.1376 ( PROT VAL 35 CG2 ) 1.1376 ( PROT VAL 35 C ) 1.4220 ( PROT VAL 35 O ) 1.4220 ( PROT LEU 36 N ) 1.4220 ( PROT LEU 36 H ) 1.1376 ( PROT LEU 36 CA ) 1.4220 ( PROT LEU 36 CB ) 1.1376 ( PROT LEU 36 CG ) 1.1376 ( PROT LEU 36 CD1 ) 1.1376 ( PROT LEU 36 CD2 ) 1.1376 ( PROT LEU 36 C ) 1.4220 ( PROT LEU 36 O ) 1.4220 ( PROT SER 37 N ) 1.4220 ( PROT SER 37 H ) 1.1376 ( PROT SER 37 CA ) 1.4220 ( PROT SER 37 CB ) 1.1376 ( PROT SER 37 OG ) 1.1376 ( PROT SER 37 HG ) 1.1376 ( PROT SER 37 C ) 1.4220 ( PROT SER 37 O ) 1.4220 ( PROT SER 38 N ) 1.4220 ( PROT SER 38 H ) 1.1376 ( PROT SER 38 CA ) 1.4220 ( PROT SER 38 CB ) 1.1376 ( PROT SER 38 OG ) 1.1376 ( PROT SER 38 HG ) 1.1376 ( PROT SER 38 C ) 1.4220 ( PROT SER 38 O ) 1.4220 ( PROT GLY 39 N ) 1.4220 ( PROT GLY 39 H ) 1.1376 ( PROT GLY 39 CA ) 1.4220 ( PROT GLY 39 C ) 1.4220 ( PROT GLY 39 O ) 1.4220 ( PROT LYS 40 N ) 1.4220 ( PROT LYS 40 H ) 1.1376 ( PROT LYS 40 CA ) 1.4220 ( PROT LYS 40 CB ) 1.1376 ( PROT LYS 40 CG ) 1.1376 ( PROT LYS 40 CD ) 1.1376 ( PROT LYS 40 CE ) 1.1376 ( PROT LYS 40 NZ ) 1.1376 ( PROT LYS 40 HZ1 ) 1.1376 ( PROT LYS 40 HZ2 ) 1.1376 ( PROT LYS 40 HZ3 ) 1.1376 ( PROT LYS 40 C ) 1.4220 ( PROT LYS 40 O ) 1.4220 ( PROT PHE 41 N ) 1.4220 ( PROT PHE 41 H ) 1.1376 ( PROT PHE 41 CA ) 1.4220 ( PROT PHE 41 CB ) 1.1376 ( PROT PHE 41 CG ) 1.1376 ( PROT PHE 41 CD1 ) 1.1376 ( PROT PHE 41 CD2 ) 1.1376 ( PROT PHE 41 CE1 ) 1.1376 ( PROT PHE 41 CE2 ) 1.1376 ( PROT PHE 41 CZ ) 1.1376 ( PROT PHE 41 C ) 1.4220 ( PROT PHE 41 O ) 1.4220 ( PROT TYR 42 N ) 1.4220 ( PROT TYR 42 H ) 1.1376 ( PROT TYR 42 CA ) 1.4220 ( PROT TYR 42 CB ) 1.1376 ( PROT TYR 42 CG ) 1.1376 ( PROT TYR 42 CD1 ) 1.1376 ( PROT TYR 42 CE1 ) 1.1376 ( PROT TYR 42 CD2 ) 1.1376 ( PROT TYR 42 CE2 ) 1.1376 ( PROT TYR 42 CZ ) 1.1376 ( PROT TYR 42 OH ) 1.1376 ( PROT TYR 42 HH ) 1.1376 ( PROT TYR 42 C ) 1.4220 ( PROT TYR 42 O ) 1.4220 ( PROT GLY 43 N ) 1.4220 ( PROT GLY 43 H ) 1.1376 ( PROT GLY 43 CA ) 1.4220 ( PROT GLY 43 C ) 1.4220 ( PROT GLY 43 O ) 1.4220 ( PROT ASP 44 N ) 1.4220 ( PROT ASP 44 H ) 1.1376 ( PROT ASP 44 CA ) 1.4220 ( PROT ASP 44 CB ) 1.1376 ( PROT ASP 44 CG ) 1.1376 ( PROT ASP 44 OD1 ) 1.1376 ( PROT ASP 44 OD2 ) 1.1376 ( PROT ASP 44 C ) 1.4220 ( PROT ASP 44 O ) 1.4220 ( PROT GLU 45 N ) 1.4220 ( PROT GLU 45 H ) 1.1376 ( PROT GLU 45 CA ) 1.4220 ( PROT GLU 45 CB ) 1.1376 ( PROT GLU 45 CG ) 1.1376 ( PROT GLU 45 CD ) 1.1376 ( PROT GLU 45 OE1 ) 1.1376 ( PROT GLU 45 OE2 ) 1.1376 ( PROT GLU 45 C ) 1.4220 ( PROT GLU 45 O ) 1.4220 ( PROT GLU 46 N ) 1.4220 ( PROT GLU 46 H ) 1.1376 ( PROT GLU 46 CA ) 1.4220 ( PROT GLU 46 CB ) 1.1376 ( PROT GLU 46 CG ) 1.1376 ( PROT GLU 46 CD ) 1.1376 ( PROT GLU 46 OE1 ) 1.1376 ( PROT GLU 46 OE2 ) 1.1376 ( PROT GLU 46 C ) 1.4220 ( PROT GLU 46 O ) 1.4220 ( PROT LYS 47 N ) 1.4220 ( PROT LYS 47 H ) 1.1376 ( PROT LYS 47 CA ) 1.4220 ( PROT LYS 47 CB ) 1.1376 ( PROT LYS 47 CG ) 1.1376 ( PROT LYS 47 CD ) 1.1376 ( PROT LYS 47 CE ) 1.1376 ( PROT LYS 47 NZ ) 1.1376 ( PROT LYS 47 HZ1 ) 1.1376 ( PROT LYS 47 HZ2 ) 1.1376 ( PROT LYS 47 HZ3 ) 1.1376 ( PROT LYS 47 C ) 1.4220 ( PROT LYS 47 O ) 1.4220 ( PROT ASP 48 N ) 1.4220 ( PROT ASP 48 H ) 1.1376 ( PROT ASP 48 CA ) 1.4220 ( PROT ASP 48 CB ) 1.1376 ( PROT ASP 48 CG ) 1.1376 ( PROT ASP 48 OD1 ) 1.1376 ( PROT ASP 48 OD2 ) 1.1376 ( PROT ASP 48 C ) 1.4220 ( PROT ASP 48 O ) 1.4220 ( PROT LYS 49 N ) 1.4220 ( PROT LYS 49 H ) 1.1376 ( PROT LYS 49 CA ) 1.4220 ( PROT LYS 49 CB ) 1.1376 ( PROT LYS 49 CG ) 1.1376 ( PROT LYS 49 CD ) 1.1376 ( PROT LYS 49 CE ) 1.1376 ( PROT LYS 49 NZ ) 1.1376 ( PROT LYS 49 HZ1 ) 1.1376 ( PROT LYS 49 HZ2 ) 1.1376 ( PROT LYS 49 HZ3 ) 1.1376 ( PROT LYS 49 C ) 1.4220 ( PROT LYS 49 O ) 1.4220 ( PROT GLY 50 N ) 1.4220 ( PROT GLY 50 H ) 1.1376 ( PROT GLY 50 CA ) 1.4220 ( PROT GLY 50 C ) 1.4220 ( PROT GLY 50 O ) 1.4220 ( PROT LEU 51 N ) 1.4220 ( PROT LEU 51 H ) 1.1376 ( PROT LEU 51 CA ) 1.4220 ( PROT LEU 51 CB ) 1.1376 ( PROT LEU 51 CG ) 1.1376 ( PROT LEU 51 CD1 ) 1.1376 ( PROT LEU 51 CD2 ) 1.1376 ( PROT LEU 51 C ) 1.4220 ( PROT LEU 51 O ) 1.4220 ( PROT GLN 52 N ) 1.4220 ( PROT GLN 52 H ) 1.1376 ( PROT GLN 52 CA ) 1.4220 ( PROT GLN 52 CB ) 1.1376 ( PROT GLN 52 CG ) 1.1376 ( PROT GLN 52 CD ) 1.1376 ( PROT GLN 52 OE1 ) 1.1376 ( PROT GLN 52 NE2 ) 1.1376 ( PROT GLN 52 HE21 ) 1.1376 ( PROT GLN 52 HE22 ) 1.1376 ( PROT GLN 52 C ) 1.4220 ( PROT GLN 52 O ) 1.4220 ( PROT THR 53 N ) 1.4220 ( PROT THR 53 H ) 1.1376 ( PROT THR 53 CA ) 1.4220 ( PROT THR 53 CB ) 1.1376 ( PROT THR 53 OG1 ) 1.1376 ( PROT THR 53 HG1 ) 1.1376 ( PROT THR 53 CG2 ) 1.1376 ( PROT THR 53 C ) 1.4220 ( PROT THR 53 O ) 1.4220 ( PROT SER 54 N ) 1.4220 ( PROT SER 54 H ) 1.1376 ( PROT SER 54 CA ) 1.4220 ( PROT SER 54 CB ) 1.1376 ( PROT SER 54 OG ) 1.1376 ( PROT SER 54 HG ) 1.1376 ( PROT SER 54 C ) 1.4220 ( PROT SER 54 O ) 1.4220 ( PROT GLN 55 N ) 1.4220 ( PROT GLN 55 H ) 1.1376 ( PROT GLN 55 CA ) 1.4220 ( PROT GLN 55 CB ) 1.1376 ( PROT GLN 55 CG ) 1.1376 ( PROT GLN 55 CD ) 1.1376 ( PROT GLN 55 OE1 ) 1.1376 ( PROT GLN 55 NE2 ) 1.1376 ( PROT GLN 55 HE21 ) 1.1376 ( PROT GLN 55 HE22 ) 1.1376 ( PROT GLN 55 C ) 1.4220 ( PROT GLN 55 O ) 1.4220 ( PROT ASP 56 N ) 1.4220 ( PROT ASP 56 H ) 1.1376 ( PROT ASP 56 CA ) 1.4220 ( PROT ASP 56 CB ) 1.1376 ( PROT ASP 56 CG ) 1.1376 ( PROT ASP 56 OD1 ) 1.1376 ( PROT ASP 56 OD2 ) 1.1376 ( PROT ASP 56 C ) 1.4220 ( PROT ASP 56 O ) 1.4220 ( PROT ALA 57 N ) 1.4220 ( PROT ALA 57 H ) 1.1376 ( PROT ALA 57 CA ) 1.4220 ( PROT ALA 57 CB ) 1.1376 ( PROT ALA 57 C ) 1.4220 ( PROT ALA 57 O ) 1.4220 ( PROT ARG 58 N ) 1.4220 ( PROT ARG 58 H ) 1.1376 ( PROT ARG 58 CA ) 1.4220 ( PROT ARG 58 CB ) 1.1376 ( PROT ARG 58 CG ) 1.1376 ( PROT ARG 58 CD ) 1.1376 ( PROT ARG 58 NE ) 1.1376 ( PROT ARG 58 HE ) 1.1376 ( PROT ARG 58 CZ ) 1.1376 ( PROT ARG 58 NH1 ) 1.1376 ( PROT ARG 58 HH11 ) 1.1376 ( PROT ARG 58 HH12 ) 1.1376 ( PROT ARG 58 NH2 ) 1.1376 ( PROT ARG 58 HH21 ) 1.1376 ( PROT ARG 58 HH22 ) 1.1376 ( PROT ARG 58 C ) 1.4220 ( PROT ARG 58 O ) 1.4220 ( PROT PHE 59 N ) 1.4220 ( PROT PHE 59 H ) 1.1376 ( PROT PHE 59 CA ) 1.4220 ( PROT PHE 59 CB ) 1.1376 ( PROT PHE 59 CG ) 1.1376 ( PROT PHE 59 CD1 ) 1.1376 ( PROT PHE 59 CD2 ) 1.1376 ( PROT PHE 59 CE1 ) 1.1376 ( PROT PHE 59 CE2 ) 1.1376 ( PROT PHE 59 CZ ) 1.1376 ( PROT PHE 59 C ) 1.4220 ( PROT PHE 59 O ) 1.4220 ( PROT TYR 60 N ) 1.4220 ( PROT TYR 60 H ) 1.1376 ( PROT TYR 60 CA ) 1.4220 ( PROT TYR 60 CB ) 1.1376 ( PROT TYR 60 CG ) 1.1376 ( PROT TYR 60 CD1 ) 1.1376 ( PROT TYR 60 CE1 ) 1.1376 ( PROT TYR 60 CD2 ) 1.1376 ( PROT TYR 60 CE2 ) 1.1376 ( PROT TYR 60 CZ ) 1.1376 ( PROT TYR 60 OH ) 1.1376 ( PROT TYR 60 HH ) 1.1376 ( PROT TYR 60 C ) 1.4220 ( PROT TYR 60 O ) 1.4220 ( PROT ALA 61 N ) 1.4220 ( PROT ALA 61 H ) 1.1376 ( PROT ALA 61 CA ) 1.4220 ( PROT ALA 61 CB ) 1.1376 ( PROT ALA 61 C ) 1.4220 ( PROT ALA 61 O ) 1.4220 ( PROT LEU 62 N ) 1.4220 ( PROT LEU 62 H ) 1.1376 ( PROT LEU 62 CA ) 1.4220 ( PROT LEU 62 CB ) 1.1376 ( PROT LEU 62 CG ) 1.1376 ( PROT LEU 62 CD1 ) 1.1376 ( PROT LEU 62 CD2 ) 1.1376 ( PROT LEU 62 C ) 1.4220 ( PROT LEU 62 O ) 1.4220 ( PROT SER 63 N ) 1.4220 ( PROT SER 63 H ) 1.1376 ( PROT SER 63 CA ) 1.4220 ( PROT SER 63 CB ) 1.1376 ( PROT SER 63 OG ) 1.1376 ( PROT SER 63 HG ) 1.1376 ( PROT SER 63 C ) 1.4220 ( PROT SER 63 O ) 1.4220 ( PROT ALA 64 N ) 1.4220 ( PROT ALA 64 H ) 1.1376 ( PROT ALA 64 CA ) 1.4220 ( PROT ALA 64 CB ) 1.1376 ( PROT ALA 64 C ) 1.4220 ( PROT ALA 64 O ) 1.4220 ( PROT SER 65 N ) 1.4220 ( PROT SER 65 H ) 1.1376 ( PROT SER 65 CA ) 1.4220 ( PROT SER 65 CB ) 1.1376 ( PROT SER 65 OG ) 1.1376 ( PROT SER 65 HG ) 1.1376 ( PROT SER 65 C ) 1.4220 ( PROT SER 65 O ) 1.4220 ( PROT PHE 66 N ) 1.4220 ( PROT PHE 66 H ) 1.1376 ( PROT PHE 66 CA ) 1.4220 ( PROT PHE 66 CB ) 1.1376 ( PROT PHE 66 CG ) 1.1376 ( PROT PHE 66 CD1 ) 1.1376 ( PROT PHE 66 CD2 ) 1.1376 ( PROT PHE 66 CE1 ) 1.1376 ( PROT PHE 66 CE2 ) 1.1376 ( PROT PHE 66 CZ ) 1.1376 ( PROT PHE 66 C ) 1.4220 ( PROT PHE 66 O ) 1.4220 ( PROT GLU 67 N ) 1.4220 ( PROT GLU 67 H ) 1.1376 ( PROT GLU 67 CA ) 1.4220 ( PROT GLU 67 CB ) 1.1376 ( PROT GLU 67 CG ) 1.1376 ( PROT GLU 67 CD ) 1.1376 ( PROT GLU 67 OE1 ) 1.1376 ( PROT GLU 67 OE2 ) 1.1376 ( PROT GLU 67 C ) 1.4220 ( PROT GLU 67 O ) 1.4220 ( PROT PRO 68 N ) 1.4220 ( PROT PRO 68 CD ) 1.1376 ( PROT PRO 68 CA ) 1.4220 ( PROT PRO 68 CB ) 1.1376 ( PROT PRO 68 CG ) 1.1376 ( PROT PRO 68 C ) 1.4220 ( PROT PRO 68 O ) 1.4220 ( PROT PHE 69 N ) 1.4220 ( PROT PHE 69 H ) 1.1376 ( PROT PHE 69 CA ) 1.4220 ( PROT PHE 69 CB ) 1.1376 ( PROT PHE 69 CG ) 1.1376 ( PROT PHE 69 CD1 ) 1.1376 ( PROT PHE 69 CD2 ) 1.1376 ( PROT PHE 69 CE1 ) 1.1376 ( PROT PHE 69 CE2 ) 1.1376 ( PROT PHE 69 CZ ) 1.1376 ( PROT PHE 69 C ) 1.4220 ( PROT PHE 69 O ) 1.4220 ( PROT SER 70 N ) 1.4220 ( PROT SER 70 H ) 1.1376 ( PROT SER 70 CA ) 1.4220 ( PROT SER 70 CB ) 1.1376 ( PROT SER 70 OG ) 1.1376 ( PROT SER 70 HG ) 1.1376 ( PROT SER 70 C ) 1.4220 ( PROT SER 70 O ) 1.4220 ( PROT ASN 71 N ) 1.4220 ( PROT ASN 71 H ) 1.1376 ( PROT ASN 71 CA ) 1.4220 ( PROT ASN 71 CB ) 1.1376 ( PROT ASN 71 CG ) 1.1376 ( PROT ASN 71 OD1 ) 1.1376 ( PROT ASN 71 ND2 ) 1.1376 ( PROT ASN 71 HD21 ) 1.1376 ( PROT ASN 71 HD22 ) 1.1376 ( PROT ASN 71 C ) 1.4220 ( PROT ASN 71 O ) 1.4220 ( PROT LYS 72 N ) 1.4220 ( PROT LYS 72 H ) 1.1376 ( PROT LYS 72 CA ) 1.4220 ( PROT LYS 72 CB ) 1.1376 ( PROT LYS 72 CG ) 1.1376 ( PROT LYS 72 CD ) 1.1376 ( PROT LYS 72 CE ) 1.1376 ( PROT LYS 72 NZ ) 1.1376 ( PROT LYS 72 HZ1 ) 1.1376 ( PROT LYS 72 HZ2 ) 1.1376 ( PROT LYS 72 HZ3 ) 1.1376 ( PROT LYS 72 C ) 1.4220 ( PROT LYS 72 O ) 1.4220 ( PROT GLY 73 N ) 1.4220 ( PROT GLY 73 H ) 1.1376 ( PROT GLY 73 CA ) 1.4220 ( PROT GLY 73 C ) 1.4220 ( PROT GLY 73 O ) 1.4220 ( PROT GLN 74 N ) 1.4220 ( PROT GLN 74 H ) 1.1376 ( PROT GLN 74 CA ) 1.4220 ( PROT GLN 74 CB ) 1.1376 ( PROT GLN 74 CG ) 1.1376 ( PROT GLN 74 CD ) 1.1376 ( PROT GLN 74 OE1 ) 1.1376 ( PROT GLN 74 NE2 ) 1.1376 ( PROT GLN 74 HE21 ) 1.1376 ( PROT GLN 74 HE22 ) 1.1376 ( PROT GLN 74 C ) 1.4220 ( PROT GLN 74 O ) 1.4220 ( PROT THR 75 N ) 1.4220 ( PROT THR 75 H ) 1.1376 ( PROT THR 75 CA ) 1.4220 ( PROT THR 75 CB ) 1.1376 ( PROT THR 75 OG1 ) 1.1376 ( PROT THR 75 HG1 ) 1.1376 ( PROT THR 75 CG2 ) 1.1376 ( PROT THR 75 C ) 1.4220 ( PROT THR 75 O ) 1.4220 ( PROT LEU 76 N ) 1.4220 ( PROT LEU 76 H ) 1.1376 ( PROT LEU 76 CA ) 1.4220 ( PROT LEU 76 CB ) 1.1376 ( PROT LEU 76 CG ) 1.1376 ( PROT LEU 76 CD1 ) 1.1376 ( PROT LEU 76 CD2 ) 1.1376 ( PROT LEU 76 C ) 1.4220 ( PROT LEU 76 O ) 1.4220 ( PROT VAL 77 N ) 1.4220 ( PROT VAL 77 H ) 1.1376 ( PROT VAL 77 CA ) 1.4220 ( PROT VAL 77 CB ) 1.1376 ( PROT VAL 77 CG1 ) 1.1376 ( PROT VAL 77 CG2 ) 1.1376 ( PROT VAL 77 C ) 1.4220 ( PROT VAL 77 O ) 1.4220 ( PROT VAL 78 N ) 1.4220 ( PROT VAL 78 H ) 1.1376 ( PROT VAL 78 CA ) 1.4220 ( PROT VAL 78 CB ) 1.1376 ( PROT VAL 78 CG1 ) 1.1376 ( PROT VAL 78 CG2 ) 1.1376 ( PROT VAL 78 C ) 1.4220 ( PROT VAL 78 O ) 1.4220 ( PROT GLN 79 N ) 1.4220 ( PROT GLN 79 H ) 1.1376 ( PROT GLN 79 CA ) 1.4220 ( PROT GLN 79 CB ) 1.1376 ( PROT GLN 79 CG ) 1.1376 ( PROT GLN 79 CD ) 1.1376 ( PROT GLN 79 OE1 ) 1.1376 ( PROT GLN 79 NE2 ) 1.1376 ( PROT GLN 79 HE21 ) 1.1376 ( PROT GLN 79 HE22 ) 1.1376 ( PROT GLN 79 C ) 1.4220 ( PROT GLN 79 O ) 1.4220 ( PROT PHE 80 N ) 1.4220 ( PROT PHE 80 H ) 1.1376 ( PROT PHE 80 CA ) 1.4220 ( PROT PHE 80 CB ) 1.1376 ( PROT PHE 80 CG ) 1.1376 ( PROT PHE 80 CD1 ) 1.1376 ( PROT PHE 80 CD2 ) 1.1376 ( PROT PHE 80 CE1 ) 1.1376 ( PROT PHE 80 CE2 ) 1.1376 ( PROT PHE 80 CZ ) 1.1376 ( PROT PHE 80 C ) 1.4220 ( PROT PHE 80 O ) 1.4220 ( PROT THR 81 N ) 1.4220 ( PROT THR 81 H ) 1.1376 ( PROT THR 81 CA ) 1.4220 ( PROT THR 81 CB ) 1.1376 ( PROT THR 81 OG1 ) 1.1376 ( PROT THR 81 HG1 ) 1.1376 ( PROT THR 81 CG2 ) 1.1376 ( PROT THR 81 C ) 1.4220 ( PROT THR 81 O ) 1.4220 ( PROT VAL 82 N ) 1.4220 ( PROT VAL 82 H ) 1.1376 ( PROT VAL 82 CA ) 1.4220 ( PROT VAL 82 CB ) 1.1376 ( PROT VAL 82 CG1 ) 1.1376 ( PROT VAL 82 CG2 ) 1.1376 ( PROT VAL 82 C ) 1.4220 ( PROT VAL 82 O ) 1.4220 ( PROT LYS 83 N ) 1.4220 ( PROT LYS 83 H ) 1.1376 ( PROT LYS 83 CA ) 1.4220 ( PROT LYS 83 CB ) 1.1376 ( PROT LYS 83 CG ) 1.1376 ( PROT LYS 83 CD ) 1.1376 ( PROT LYS 83 CE ) 1.1376 ( PROT LYS 83 NZ ) 1.1376 ( PROT LYS 83 HZ1 ) 1.1376 ( PROT LYS 83 HZ2 ) 1.1376 ( PROT LYS 83 HZ3 ) 1.1376 ( PROT LYS 83 C ) 1.4220 ( PROT LYS 83 O ) 1.4220 ( PROT HIS 84 N ) 1.4220 ( PROT HIS 84 H ) 1.1376 ( PROT HIS 84 CA ) 1.4220 ( PROT HIS 84 CB ) 1.1376 ( PROT HIS 84 CG ) 1.1376 ( PROT HIS 84 ND1 ) 1.1376 ( PROT HIS 84 HD1 ) 1.1376 ( PROT HIS 84 CD2 ) 1.1376 ( PROT HIS 84 NE2 ) 1.1376 ( PROT HIS 84 CE1 ) 1.1376 ( PROT HIS 84 C ) 1.4220 ( PROT HIS 84 O ) 1.4220 ( PROT GLU 85 N ) 1.4220 ( PROT GLU 85 H ) 1.1376 ( PROT GLU 85 CA ) 1.4220 ( PROT GLU 85 CB ) 1.1376 ( PROT GLU 85 CG ) 1.1376 ( PROT GLU 85 CD ) 1.1376 ( PROT GLU 85 OE1 ) 1.1376 ( PROT GLU 85 OE2 ) 1.1376 ( PROT GLU 85 C ) 1.4220 ( PROT GLU 85 O ) 1.4220 ( PROT GLN 86 N ) 1.4220 ( PROT GLN 86 H ) 1.1376 ( PROT GLN 86 CA ) 1.4220 ( PROT GLN 86 CB ) 1.1376 ( PROT GLN 86 CG ) 1.1376 ( PROT GLN 86 CD ) 1.1376 ( PROT GLN 86 OE1 ) 1.1376 ( PROT GLN 86 NE2 ) 1.1376 ( PROT GLN 86 HE21 ) 1.1376 ( PROT GLN 86 HE22 ) 1.1376 ( PROT GLN 86 C ) 1.4220 ( PROT GLN 86 O ) 1.4220 ( PROT ASN 87 N ) 1.4220 ( PROT ASN 87 H ) 1.1376 ( PROT ASN 87 CA ) 1.4220 ( PROT ASN 87 CB ) 1.1376 ( PROT ASN 87 CG ) 1.1376 ( PROT ASN 87 OD1 ) 1.1376 ( PROT ASN 87 ND2 ) 1.1376 ( PROT ASN 87 HD21 ) 1.1376 ( PROT ASN 87 HD22 ) 1.1376 ( PROT ASN 87 C ) 1.4220 ( PROT ASN 87 O ) 1.4220 ( PROT ILE 88 N ) 1.4220 ( PROT ILE 88 H ) 1.1376 ( PROT ILE 88 CA ) 1.4220 ( PROT ILE 88 CB ) 1.1376 ( PROT ILE 88 CG2 ) 1.1376 ( PROT ILE 88 CG1 ) 1.1376 ( PROT ILE 88 CD ) 1.1376 ( PROT ILE 88 C ) 1.4220 ( PROT ILE 88 O ) 1.4220 ( PROT ASP 89 N ) 1.4220 ( PROT ASP 89 H ) 1.1376 ( PROT ASP 89 CA ) 1.4220 ( PROT ASP 89 CB ) 1.1376 ( PROT ASP 89 CG ) 1.1376 ( PROT ASP 89 OD1 ) 1.1376 ( PROT ASP 89 OD2 ) 1.1376 ( PROT ASP 89 C ) 1.4220 ( PROT ASP 89 O ) 1.4220 ( PROT CYS 90 N ) 1.4220 ( PROT CYS 90 H ) 1.1376 ( PROT CYS 90 CA ) 1.4220 ( PROT CYS 90 CB ) 1.1376 ( PROT CYS 90 SG ) 1.1376 ( PROT CYS 90 C ) 1.4220 ( PROT CYS 90 O ) 1.4220 ( PROT GLY 91 N ) 1.4220 ( PROT GLY 91 H ) 1.1376 ( PROT GLY 91 CA ) 1.4220 ( PROT GLY 91 C ) 1.4220 ( PROT GLY 91 O ) 1.4220 ( PROT GLY 92 N ) 1.4220 ( PROT GLY 92 H ) 1.1376 ( PROT GLY 92 CA ) 1.4220 ( PROT GLY 92 C ) 1.4220 ( PROT GLY 92 O ) 1.4220 ( PROT GLY 93 N ) 1.4220 ( PROT GLY 93 H ) 1.1376 ( PROT GLY 93 CA ) 1.4220 ( PROT GLY 93 C ) 1.4220 ( PROT GLY 93 O ) 1.4220 ( PROT TYR 94 N ) 1.4220 ( PROT TYR 94 H ) 1.1376 ( PROT TYR 94 CA ) 1.4220 ( PROT TYR 94 CB ) 1.1376 ( PROT TYR 94 CG ) 1.1376 ( PROT TYR 94 CD1 ) 1.1376 ( PROT TYR 94 CE1 ) 1.1376 ( PROT TYR 94 CD2 ) 1.1376 ( PROT TYR 94 CE2 ) 1.1376 ( PROT TYR 94 CZ ) 1.1376 ( PROT TYR 94 OH ) 1.1376 ( PROT TYR 94 HH ) 1.1376 ( PROT TYR 94 C ) 1.4220 ( PROT TYR 94 O ) 1.4220 ( PROT VAL 95 N ) 1.4220 ( PROT VAL 95 H ) 1.1376 ( PROT VAL 95 CA ) 1.4220 ( PROT VAL 95 CB ) 1.1376 ( PROT VAL 95 CG1 ) 1.1376 ( PROT VAL 95 CG2 ) 1.1376 ( PROT VAL 95 C ) 1.4220 ( PROT VAL 95 O ) 1.4220 ( PROT LYS 96 N ) 1.4220 ( PROT LYS 96 H ) 1.1376 ( PROT LYS 96 CA ) 1.4220 ( PROT LYS 96 CB ) 1.1376 ( PROT LYS 96 CG ) 1.1376 ( PROT LYS 96 CD ) 1.1376 ( PROT LYS 96 CE ) 1.1376 ( PROT LYS 96 NZ ) 1.1376 ( PROT LYS 96 HZ1 ) 1.1376 ( PROT LYS 96 HZ2 ) 1.1376 ( PROT LYS 96 HZ3 ) 1.1376 ( PROT LYS 96 C ) 1.4220 ( PROT LYS 96 O ) 1.4220 ( PROT LEU 97 N ) 1.4220 ( PROT LEU 97 H ) 1.1376 ( PROT LEU 97 CA ) 1.4220 ( PROT LEU 97 CB ) 1.1376 ( PROT LEU 97 CG ) 1.1376 ( PROT LEU 97 CD1 ) 1.1376 ( PROT LEU 97 CD2 ) 1.1376 ( PROT LEU 97 C ) 1.4220 ( PROT LEU 97 O ) 1.4220 ( PROT PHE 98 N ) 1.4220 ( PROT PHE 98 H ) 1.1376 ( PROT PHE 98 CA ) 1.4220 ( PROT PHE 98 CB ) 1.1376 ( PROT PHE 98 CG ) 1.1376 ( PROT PHE 98 CD1 ) 1.1376 ( PROT PHE 98 CD2 ) 1.1376 ( PROT PHE 98 CE1 ) 1.1376 ( PROT PHE 98 CE2 ) 1.1376 ( PROT PHE 98 CZ ) 1.1376 ( PROT PHE 98 C ) 1.4220 ( PROT PHE 98 O ) 1.4220 ( PROT PRO 99 N ) 1.4220 ( PROT PRO 99 CD ) 1.1376 ( PROT PRO 99 CA ) 1.4220 ( PROT PRO 99 CB ) 1.1376 ( PROT PRO 99 CG ) 1.1376 ( PROT PRO 99 C ) 1.4220 ( PROT PRO 99 O ) 1.4220 ( PROT ASN 100 N ) 1.4220 ( PROT ASN 100 H ) 1.1376 ( PROT ASN 100 CA ) 1.4220 ( PROT ASN 100 CB ) 1.1376 ( PROT ASN 100 CG ) 1.1376 ( PROT ASN 100 OD1 ) 1.1376 ( PROT ASN 100 ND2 ) 1.1376 ( PROT ASN 100 HD21 ) 1.1376 ( PROT ASN 100 HD22 ) 1.1376 ( PROT ASN 100 C ) 1.4220 ( PROT ASN 100 O ) 1.4220 ( PROT SER 101 N ) 1.4220 ( PROT SER 101 H ) 1.1376 ( PROT SER 101 CA ) 1.4220 ( PROT SER 101 CB ) 1.1376 ( PROT SER 101 OG ) 1.1376 ( PROT SER 101 HG ) 1.1376 ( PROT SER 101 C ) 1.4220 ( PROT SER 101 O ) 1.4220 ( PROT LEU 102 N ) 1.4220 ( PROT LEU 102 H ) 1.1376 ( PROT LEU 102 CA ) 1.4220 ( PROT LEU 102 CB ) 1.1376 ( PROT LEU 102 CG ) 1.1376 ( PROT LEU 102 CD1 ) 1.1376 ( PROT LEU 102 CD2 ) 1.1376 ( PROT LEU 102 C ) 1.4220 ( PROT LEU 102 O ) 1.4220 ( PROT ASP 103 N ) 1.4220 ( PROT ASP 103 H ) 1.1376 ( PROT ASP 103 CA ) 1.4220 ( PROT ASP 103 CB ) 1.1376 ( PROT ASP 103 CG ) 1.1376 ( PROT ASP 103 OD1 ) 1.1376 ( PROT ASP 103 OD2 ) 1.1376 ( PROT ASP 103 C ) 1.4220 ( PROT ASP 103 O ) 1.4220 ( PROT GLN 104 N ) 1.4220 ( PROT GLN 104 H ) 1.1376 ( PROT GLN 104 CA ) 1.4220 ( PROT GLN 104 CB ) 1.1376 ( PROT GLN 104 CG ) 1.1376 ( PROT GLN 104 CD ) 1.1376 ( PROT GLN 104 OE1 ) 1.1376 ( PROT GLN 104 NE2 ) 1.1376 ( PROT GLN 104 HE21 ) 1.1376 ( PROT GLN 104 HE22 ) 1.1376 ( PROT GLN 104 C ) 1.4220 ( PROT GLN 104 O ) 1.4220 ( PROT THR 105 N ) 1.4220 ( PROT THR 105 H ) 1.1376 ( PROT THR 105 CA ) 1.4220 ( PROT THR 105 CB ) 1.1376 ( PROT THR 105 OG1 ) 1.1376 ( PROT THR 105 HG1 ) 1.1376 ( PROT THR 105 CG2 ) 1.1376 ( PROT THR 105 C ) 1.4220 ( PROT THR 105 O ) 1.4220 ( PROT ASP 106 N ) 1.4220 ( PROT ASP 106 H ) 1.1376 ( PROT ASP 106 CA ) 1.4220 ( PROT ASP 106 CB ) 1.1376 ( PROT ASP 106 CG ) 1.1376 ( PROT ASP 106 OD1 ) 1.1376 ( PROT ASP 106 OD2 ) 1.1376 ( PROT ASP 106 C ) 1.4220 ( PROT ASP 106 O ) 1.4220 ( PROT MET 107 N ) 1.4220 ( PROT MET 107 H ) 1.1376 ( PROT MET 107 CA ) 1.4220 ( PROT MET 107 CB ) 1.1376 ( PROT MET 107 CG ) 1.1376 ( PROT MET 107 SD ) 1.1376 ( PROT MET 107 CE ) 1.1376 ( PROT MET 107 C ) 1.4220 ( PROT MET 107 O ) 1.4220 ( PROT HIS 108 N ) 1.4220 ( PROT HIS 108 H ) 1.1376 ( PROT HIS 108 CA ) 1.4220 ( PROT HIS 108 CB ) 1.1376 ( PROT HIS 108 CG ) 1.1376 ( PROT HIS 108 ND1 ) 1.1376 ( PROT HIS 108 HD1 ) 1.1376 ( PROT HIS 108 CD2 ) 1.1376 ( PROT HIS 108 NE2 ) 1.1376 ( PROT HIS 108 CE1 ) 1.1376 ( PROT HIS 108 C ) 1.4220 ( PROT HIS 108 O ) 1.4220 ( PROT GLY 109 N ) 1.4220 ( PROT GLY 109 H ) 1.1376 ( PROT GLY 109 CA ) 1.4220 ( PROT GLY 109 C ) 1.4220 ( PROT GLY 109 O ) 1.4220 ( PROT ASP 110 N ) 1.4220 ( PROT ASP 110 H ) 1.1376 ( PROT ASP 110 CA ) 1.4220 ( PROT ASP 110 CB ) 1.1376 ( PROT ASP 110 CG ) 1.1376 ( PROT ASP 110 OD1 ) 1.1376 ( PROT ASP 110 OD2 ) 1.1376 ( PROT ASP 110 C ) 1.4220 ( PROT ASP 110 O ) 1.4220 ( PROT SER 111 N ) 1.4220 ( PROT SER 111 H ) 1.1376 ( PROT SER 111 CA ) 1.4220 ( PROT SER 111 CB ) 1.1376 ( PROT SER 111 OG ) 1.1376 ( PROT SER 111 HG ) 1.1376 ( PROT SER 111 C ) 1.4220 ( PROT SER 111 O ) 1.4220 ( PROT GLU 112 N ) 1.4220 ( PROT GLU 112 H ) 1.1376 ( PROT GLU 112 CA ) 1.4220 ( PROT GLU 112 CB ) 1.1376 ( PROT GLU 112 CG ) 1.1376 ( PROT GLU 112 CD ) 1.1376 ( PROT GLU 112 OE1 ) 1.1376 ( PROT GLU 112 OE2 ) 1.1376 ( PROT GLU 112 C ) 1.4220 ( PROT GLU 112 O ) 1.4220 ( PROT TYR 113 N ) 1.4220 ( PROT TYR 113 H ) 1.1376 ( PROT TYR 113 CA ) 1.4220 ( PROT TYR 113 CB ) 1.1376 ( PROT TYR 113 CG ) 1.1376 ( PROT TYR 113 CD1 ) 1.1376 ( PROT TYR 113 CE1 ) 1.1376 ( PROT TYR 113 CD2 ) 1.1376 ( PROT TYR 113 CE2 ) 1.1376 ( PROT TYR 113 CZ ) 1.1376 ( PROT TYR 113 OH ) 1.1376 ( PROT TYR 113 HH ) 1.1376 ( PROT TYR 113 C ) 1.4220 ( PROT TYR 113 O ) 1.4220 ( PROT ASN 114 N ) 1.4220 ( PROT ASN 114 H ) 1.1376 ( PROT ASN 114 CA ) 1.4220 ( PROT ASN 114 CB ) 1.1376 ( PROT ASN 114 CG ) 1.1376 ( PROT ASN 114 OD1 ) 1.1376 ( PROT ASN 114 ND2 ) 1.1376 ( PROT ASN 114 HD21 ) 1.1376 ( PROT ASN 114 HD22 ) 1.1376 ( PROT ASN 114 C ) 1.4220 ( PROT ASN 114 O ) 1.4220 ( PROT ILE 115 N ) 1.4220 ( PROT ILE 115 H ) 1.1376 ( PROT ILE 115 CA ) 1.4220 ( PROT ILE 115 CB ) 1.1376 ( PROT ILE 115 CG2 ) 1.1376 ( PROT ILE 115 CG1 ) 1.1376 ( PROT ILE 115 CD ) 1.1376 ( PROT ILE 115 C ) 1.4220 ( PROT ILE 115 O ) 1.4220 ( PROT MET 116 N ) 1.4220 ( PROT MET 116 H ) 1.1376 ( PROT MET 116 CA ) 1.4220 ( PROT MET 116 CB ) 1.1376 ( PROT MET 116 CG ) 1.1376 ( PROT MET 116 SD ) 1.1376 ( PROT MET 116 CE ) 1.1376 ( PROT MET 116 C ) 1.4220 ( PROT MET 116 O ) 1.4220 ( PROT PHE 117 N ) 1.4220 ( PROT PHE 117 H ) 1.1376 ( PROT PHE 117 CA ) 1.4220 ( PROT PHE 117 CB ) 1.1376 ( PROT PHE 117 CG ) 1.1376 ( PROT PHE 117 CD1 ) 1.1376 ( PROT PHE 117 CD2 ) 1.1376 ( PROT PHE 117 CE1 ) 1.1376 ( PROT PHE 117 CE2 ) 1.1376 ( PROT PHE 117 CZ ) 1.1376 ( PROT PHE 117 C ) 1.4220 ( PROT PHE 117 O ) 1.4220 ( PROT GLY 118 N ) 1.4220 ( PROT GLY 118 H ) 1.1376 ( PROT GLY 118 CA ) 1.4220 ( PROT GLY 118 C ) 1.4220 ( PROT GLY 118 O ) 1.4220 ( PROT PRO 119 N ) 1.4220 ( PROT PRO 119 CD ) 1.1376 ( PROT PRO 119 CA ) 1.4220 ( PROT PRO 119 CB ) 1.1376 ( PROT PRO 119 CG ) 1.1376 ( PROT PRO 119 C ) 1.4220 ( PROT PRO 119 O ) 1.4220 ( PROT ASP 120 N ) 1.4220 ( PROT ASP 120 H ) 1.1376 ( PROT ASP 120 CA ) 1.4220 ( PROT ASP 120 CB ) 1.1376 ( PROT ASP 120 CG ) 1.1376 ( PROT ASP 120 OD1 ) 1.1376 ( PROT ASP 120 OD2 ) 1.1376 ( PROT ASP 120 C ) 1.4220 ( PROT ASP 120 O ) 1.4220 ( PROT ILE 121 N ) 1.4220 ( PROT ILE 121 H ) 1.1376 ( PROT ILE 121 CA ) 1.4220 ( PROT ILE 121 CB ) 1.1376 ( PROT ILE 121 CG2 ) 1.1376 ( PROT ILE 121 CG1 ) 1.1376 ( PROT ILE 121 CD ) 1.1376 ( PROT ILE 121 C ) 1.4220 ( PROT ILE 121 O ) 1.4220 ( PROT CYS 122 N ) 1.4220 ( PROT CYS 122 H ) 1.1376 ( PROT CYS 122 CA ) 1.4220 ( PROT CYS 122 CB ) 1.1376 ( PROT CYS 122 SG ) 1.1376 ( PROT CYS 122 C ) 1.4220 ( PROT CYS 122 O ) 1.4220 ( PROT GLY 123 N ) 1.4220 ( PROT GLY 123 H ) 1.1376 ( PROT GLY 123 CA ) 1.4220 ( PROT GLY 123 C ) 1.4220 ( PROT GLY 123 O ) 1.4220 ( PROT PRO 124 N ) 1.4220 ( PROT PRO 124 CD ) 1.1376 ( PROT PRO 124 CA ) 1.4220 ( PROT PRO 124 CB ) 1.1376 ( PROT PRO 124 CG ) 1.1376 ( PROT PRO 124 C ) 1.4220 ( PROT PRO 124 O ) 1.4220 ( PROT GLY 125 N ) 1.4220 ( PROT GLY 125 H ) 1.1376 ( PROT GLY 125 CA ) 1.4220 ( PROT GLY 125 C ) 1.4220 ( PROT GLY 125 O ) 1.4220 ( PROT THR 126 N ) 1.4220 ( PROT THR 126 H ) 1.1376 ( PROT THR 126 CA ) 1.4220 ( PROT THR 126 CB ) 1.1376 ( PROT THR 126 OG1 ) 1.1376 ( PROT THR 126 HG1 ) 1.1376 ( PROT THR 126 CG2 ) 1.1376 ( PROT THR 126 C ) 1.4220 ( PROT THR 126 O ) 1.4220 ( PROT LYS 127 N ) 1.4220 ( PROT LYS 127 H ) 1.1376 ( PROT LYS 127 CA ) 1.4220 ( PROT LYS 127 CB ) 1.1376 ( PROT LYS 127 CG ) 1.1376 ( PROT LYS 127 CD ) 1.1376 ( PROT LYS 127 CE ) 1.1376 ( PROT LYS 127 NZ ) 1.1376 ( PROT LYS 127 HZ1 ) 1.1376 ( PROT LYS 127 HZ2 ) 1.1376 ( PROT LYS 127 HZ3 ) 1.1376 ( PROT LYS 127 C ) 1.4220 ( PROT LYS 127 O ) 1.4220 ( PROT LYS 128 N ) 1.4220 ( PROT LYS 128 H ) 1.1376 ( PROT LYS 128 CA ) 1.4220 ( PROT LYS 128 CB ) 1.1376 ( PROT LYS 128 CG ) 1.1376 ( PROT LYS 128 CD ) 1.1376 ( PROT LYS 128 CE ) 1.1376 ( PROT LYS 128 NZ ) 1.1376 ( PROT LYS 128 HZ1 ) 1.1376 ( PROT LYS 128 HZ2 ) 1.1376 ( PROT LYS 128 HZ3 ) 1.1376 ( PROT LYS 128 C ) 1.4220 ( PROT LYS 128 O ) 1.4220 ( PROT VAL 129 N ) 1.4220 ( PROT VAL 129 H ) 1.1376 ( PROT VAL 129 CA ) 1.4220 ( PROT VAL 129 CB ) 1.1376 ( PROT VAL 129 CG1 ) 1.1376 ( PROT VAL 129 CG2 ) 1.1376 ( PROT VAL 129 C ) 1.4220 ( PROT VAL 129 O ) 1.4220 ( PROT HIS 130 N ) 1.4220 ( PROT HIS 130 H ) 1.1376 ( PROT HIS 130 CA ) 1.4220 ( PROT HIS 130 CB ) 1.1376 ( PROT HIS 130 CG ) 1.1376 ( PROT HIS 130 ND1 ) 1.1376 ( PROT HIS 130 HD1 ) 1.1376 ( PROT HIS 130 CD2 ) 1.1376 ( PROT HIS 130 NE2 ) 1.1376 ( PROT HIS 130 CE1 ) 1.1376 ( PROT HIS 130 C ) 1.4220 ( PROT HIS 130 O ) 1.4220 ( PROT VAL 131 N ) 1.4220 ( PROT VAL 131 H ) 1.1376 ( PROT VAL 131 CA ) 1.4220 ( PROT VAL 131 CB ) 1.1376 ( PROT VAL 131 CG1 ) 1.1376 ( PROT VAL 131 CG2 ) 1.1376 ( PROT VAL 131 C ) 1.4220 ( PROT VAL 131 O ) 1.4220 ( PROT ILE 132 N ) 1.4220 ( PROT ILE 132 H ) 1.1376 ( PROT ILE 132 CA ) 1.4220 ( PROT ILE 132 CB ) 1.1376 ( PROT ILE 132 CG2 ) 1.1376 ( PROT ILE 132 CG1 ) 1.1376 ( PROT ILE 132 CD ) 1.1376 ( PROT ILE 132 C ) 1.4220 ( PROT ILE 132 O ) 1.4220 ( PROT PHE 133 N ) 1.4220 ( PROT PHE 133 H ) 1.1376 ( PROT PHE 133 CA ) 1.4220 ( PROT PHE 133 CB ) 1.1376 ( PROT PHE 133 CG ) 1.1376 ( PROT PHE 133 CD1 ) 1.1376 ( PROT PHE 133 CD2 ) 1.1376 ( PROT PHE 133 CE1 ) 1.1376 ( PROT PHE 133 CE2 ) 1.1376 ( PROT PHE 133 CZ ) 1.1376 ( PROT PHE 133 C ) 1.4220 ( PROT PHE 133 O ) 1.4220 ( PROT ASN 134 N ) 1.4220 ( PROT ASN 134 H ) 1.1376 ( PROT ASN 134 CA ) 1.4220 ( PROT ASN 134 CB ) 1.1376 ( PROT ASN 134 CG ) 1.1376 ( PROT ASN 134 OD1 ) 1.1376 ( PROT ASN 134 ND2 ) 1.1376 ( PROT ASN 134 HD21 ) 1.1376 ( PROT ASN 134 HD22 ) 1.1376 ( PROT ASN 134 C ) 1.4220 ( PROT ASN 134 O ) 1.4220 ( PROT TYR 135 N ) 1.4220 ( PROT TYR 135 H ) 1.1376 ( PROT TYR 135 CA ) 1.4220 ( PROT TYR 135 CB ) 1.1376 ( PROT TYR 135 CG ) 1.1376 ( PROT TYR 135 CD1 ) 1.1376 ( PROT TYR 135 CE1 ) 1.1376 ( PROT TYR 135 CD2 ) 1.1376 ( PROT TYR 135 CE2 ) 1.1376 ( PROT TYR 135 CZ ) 1.1376 ( PROT TYR 135 OH ) 1.1376 ( PROT TYR 135 HH ) 1.1376 ( PROT TYR 135 C ) 1.4220 ( PROT TYR 135 O ) 1.4220 ( PROT LYS 136 N ) 1.4220 ( PROT LYS 136 H ) 1.1376 ( PROT LYS 136 CA ) 1.4220 ( PROT LYS 136 CB ) 1.1376 ( PROT LYS 136 CG ) 1.1376 ( PROT LYS 136 CD ) 1.1376 ( PROT LYS 136 CE ) 1.1376 ( PROT LYS 136 NZ ) 1.1376 ( PROT LYS 136 HZ1 ) 1.1376 ( PROT LYS 136 HZ2 ) 1.1376 ( PROT LYS 136 HZ3 ) 1.1376 ( PROT LYS 136 C ) 1.4220 ( PROT LYS 136 O ) 1.4220 ( PROT GLY 137 N ) 1.4220 ( PROT GLY 137 H ) 1.1376 ( PROT GLY 137 CA ) 1.4220 ( PROT GLY 137 C ) 1.4220 ( PROT GLY 137 O ) 1.4220 ( PROT LYS 138 N ) 1.4220 ( PROT LYS 138 H ) 1.1376 ( PROT LYS 138 CA ) 1.4220 ( PROT LYS 138 CB ) 1.1376 ( PROT LYS 138 CG ) 1.1376 ( PROT LYS 138 CD ) 1.1376 ( PROT LYS 138 CE ) 1.1376 ( PROT LYS 138 NZ ) 1.1376 ( PROT LYS 138 HZ1 ) 1.1376 ( PROT LYS 138 HZ2 ) 1.1376 ( PROT LYS 138 HZ3 ) 1.1376 ( PROT LYS 138 C ) 1.4220 ( PROT LYS 138 O ) 1.4220 ( PROT ASN 139 N ) 1.4220 ( PROT ASN 139 H ) 1.1376 ( PROT ASN 139 CA ) 1.4220 ( PROT ASN 139 CB ) 1.1376 ( PROT ASN 139 CG ) 1.1376 ( PROT ASN 139 OD1 ) 1.1376 ( PROT ASN 139 ND2 ) 1.1376 ( PROT ASN 139 HD21 ) 1.1376 ( PROT ASN 139 HD22 ) 1.1376 ( PROT ASN 139 C ) 1.4220 ( PROT ASN 139 O ) 1.4220 ( PROT VAL 140 N ) 1.4220 ( PROT VAL 140 H ) 1.1376 ( PROT VAL 140 CA ) 1.4220 ( PROT VAL 140 CB ) 1.1376 ( PROT VAL 140 CG1 ) 1.1376 ( PROT VAL 140 CG2 ) 1.1376 ( PROT VAL 140 C ) 1.4220 ( PROT VAL 140 O ) 1.4220 ( PROT LEU 141 N ) 1.4220 ( PROT LEU 141 H ) 1.1376 ( PROT LEU 141 CA ) 1.4220 ( PROT LEU 141 CB ) 1.1376 ( PROT LEU 141 CG ) 1.1376 ( PROT LEU 141 CD1 ) 1.1376 ( PROT LEU 141 CD2 ) 1.1376 ( PROT LEU 141 C ) 1.4220 ( PROT LEU 141 O ) 1.4220 ( PROT ILE 142 N ) 1.4220 ( PROT ILE 142 H ) 1.1376 ( PROT ILE 142 CA ) 1.4220 ( PROT ILE 142 CB ) 1.1376 ( PROT ILE 142 CG2 ) 1.1376 ( PROT ILE 142 CG1 ) 1.1376 ( PROT ILE 142 CD ) 1.1376 ( PROT ILE 142 C ) 1.4220 ( PROT ILE 142 O ) 1.4220 ( PROT ASN 143 N ) 1.4220 ( PROT ASN 143 H ) 1.1376 ( PROT ASN 143 CA ) 1.4220 ( PROT ASN 143 CB ) 1.1376 ( PROT ASN 143 CG ) 1.1376 ( PROT ASN 143 OD1 ) 1.1376 ( PROT ASN 143 ND2 ) 1.1376 ( PROT ASN 143 HD21 ) 1.1376 ( PROT ASN 143 HD22 ) 1.1376 ( PROT ASN 143 C ) 1.4220 ( PROT ASN 143 O ) 1.4220 ( PROT LYS 144 N ) 1.4220 ( PROT LYS 144 H ) 1.1376 ( PROT LYS 144 CA ) 1.4220 ( PROT LYS 144 CB ) 1.1376 ( PROT LYS 144 CG ) 1.1376 ( PROT LYS 144 CD ) 1.1376 ( PROT LYS 144 CE ) 1.1376 ( PROT LYS 144 NZ ) 1.1376 ( PROT LYS 144 HZ1 ) 1.1376 ( PROT LYS 144 HZ2 ) 1.1376 ( PROT LYS 144 HZ3 ) 1.1376 ( PROT LYS 144 C ) 1.4220 ( PROT LYS 144 O ) 1.4220 ( PROT ASP 145 N ) 1.4220 ( PROT ASP 145 H ) 1.1376 ( PROT ASP 145 CA ) 1.4220 ( PROT ASP 145 CB ) 1.1376 ( PROT ASP 145 CG ) 1.1376 ( PROT ASP 145 OD1 ) 1.1376 ( PROT ASP 145 OD2 ) 1.1376 ( PROT ASP 145 C ) 1.4220 ( PROT ASP 145 O ) 1.4220 ( PROT ILE 146 N ) 1.4220 ( PROT ILE 146 H ) 1.1376 ( PROT ILE 146 CA ) 1.4220 ( PROT ILE 146 CB ) 1.1376 ( PROT ILE 146 CG2 ) 1.1376 ( PROT ILE 146 CG1 ) 1.1376 ( PROT ILE 146 CD ) 1.1376 ( PROT ILE 146 C ) 1.4220 ( PROT ILE 146 O ) 1.4220 ( PROT ARG 147 N ) 1.4220 ( PROT ARG 147 H ) 1.1376 ( PROT ARG 147 CA ) 1.4220 ( PROT ARG 147 CB ) 1.1376 ( PROT ARG 147 CG ) 1.1376 ( PROT ARG 147 CD ) 1.1376 ( PROT ARG 147 NE ) 1.1376 ( PROT ARG 147 HE ) 1.1376 ( PROT ARG 147 CZ ) 1.1376 ( PROT ARG 147 NH1 ) 1.1376 ( PROT ARG 147 HH11 ) 1.1376 ( PROT ARG 147 HH12 ) 1.1376 ( PROT ARG 147 NH2 ) 1.1376 ( PROT ARG 147 HH21 ) 1.1376 ( PROT ARG 147 HH22 ) 1.1376 ( PROT ARG 147 C ) 1.4220 ( PROT ARG 147 O ) 1.4220 ( PROT CYS 148 N ) 1.4220 ( PROT CYS 148 H ) 1.1376 ( PROT CYS 148 CA ) 1.4220 ( PROT CYS 148 CB ) 1.1376 ( PROT CYS 148 SG ) 1.1376 ( PROT CYS 148 C ) 1.4220 ( PROT CYS 148 O ) 1.4220 ( PROT LYS 149 N ) 1.4220 ( PROT LYS 149 H ) 1.1376 ( PROT LYS 149 CA ) 1.4220 ( PROT LYS 149 CB ) 1.1376 ( PROT LYS 149 CG ) 1.1376 ( PROT LYS 149 CD ) 1.1376 ( PROT LYS 149 CE ) 1.1376 ( PROT LYS 149 NZ ) 1.1376 ( PROT LYS 149 HZ1 ) 1.1376 ( PROT LYS 149 HZ2 ) 1.1376 ( PROT LYS 149 HZ3 ) 1.1376 ( PROT LYS 149 C ) 1.4220 ( PROT LYS 149 O ) 1.4220 ( PROT ASP 150 N ) 1.4220 ( PROT ASP 150 H ) 1.1376 ( PROT ASP 150 CA ) 1.4220 ( PROT ASP 150 CB ) 1.1376 ( PROT ASP 150 CG ) 1.1376 ( PROT ASP 150 OD1 ) 1.1376 ( PROT ASP 150 OD2 ) 1.1376 ( PROT ASP 150 C ) 1.4220 ( PROT ASP 150 O ) 1.4220 ( PROT ASP 151 N ) 1.4220 ( PROT ASP 151 H ) 1.1376 ( PROT ASP 151 CA ) 1.4220 ( PROT ASP 151 CB ) 1.1376 ( PROT ASP 151 CG ) 1.1376 ( PROT ASP 151 OD1 ) 1.1376 ( PROT ASP 151 OD2 ) 1.1376 ( PROT ASP 151 C ) 1.4220 ( PROT ASP 151 O ) 1.4220 ( PROT GLU 152 N ) 1.4220 ( PROT GLU 152 H ) 1.1376 ( PROT GLU 152 CA ) 1.4220 ( PROT GLU 152 CB ) 1.1376 ( PROT GLU 152 CG ) 1.1376 ( PROT GLU 152 CD ) 1.1376 ( PROT GLU 152 OE1 ) 1.1376 ( PROT GLU 152 OE2 ) 1.1376 ( PROT GLU 152 C ) 1.4220 ( PROT GLU 152 O ) 1.4220 ( PROT PHE 153 N ) 1.4220 ( PROT PHE 153 H ) 1.1376 ( PROT PHE 153 CA ) 1.4220 ( PROT PHE 153 CB ) 1.1376 ( PROT PHE 153 CG ) 1.1376 ( PROT PHE 153 CD1 ) 1.1376 ( PROT PHE 153 CD2 ) 1.1376 ( PROT PHE 153 CE1 ) 1.1376 ( PROT PHE 153 CE2 ) 1.1376 ( PROT PHE 153 CZ ) 1.1376 ( PROT PHE 153 C ) 1.4220 ( PROT PHE 153 O ) 1.4220 ( PROT THR 154 N ) 1.4220 ( PROT THR 154 H ) 1.1376 ( PROT THR 154 CA ) 1.4220 ( PROT THR 154 CB ) 1.1376 ( PROT THR 154 OG1 ) 1.1376 ( PROT THR 154 HG1 ) 1.1376 ( PROT THR 154 CG2 ) 1.1376 ( PROT THR 154 C ) 1.4220 ( PROT THR 154 O ) 1.4220 ( PROT HIS 155 N ) 1.4220 ( PROT HIS 155 H ) 1.1376 ( PROT HIS 155 CA ) 1.4220 ( PROT HIS 155 CB ) 1.1376 ( PROT HIS 155 CG ) 1.1376 ( PROT HIS 155 ND1 ) 1.1376 ( PROT HIS 155 HD1 ) 1.1376 ( PROT HIS 155 CD2 ) 1.1376 ( PROT HIS 155 NE2 ) 1.1376 ( PROT HIS 155 CE1 ) 1.1376 ( PROT HIS 155 C ) 1.4220 ( PROT HIS 155 O ) 1.4220 ( PROT LEU 156 N ) 1.4220 ( PROT LEU 156 H ) 1.1376 ( PROT LEU 156 CA ) 1.4220 ( PROT LEU 156 CB ) 1.1376 ( PROT LEU 156 CG ) 1.1376 ( PROT LEU 156 CD1 ) 1.1376 ( PROT LEU 156 CD2 ) 1.1376 ( PROT LEU 156 C ) 1.4220 ( PROT LEU 156 O ) 1.4220 ( PROT TYR 157 N ) 1.4220 ( PROT TYR 157 H ) 1.1376 ( PROT TYR 157 CA ) 1.4220 ( PROT TYR 157 CB ) 1.1376 ( PROT TYR 157 CG ) 1.1376 ( PROT TYR 157 CD1 ) 1.1376 ( PROT TYR 157 CE1 ) 1.1376 ( PROT TYR 157 CD2 ) 1.1376 ( PROT TYR 157 CE2 ) 1.1376 ( PROT TYR 157 CZ ) 1.1376 ( PROT TYR 157 OH ) 1.1376 ( PROT TYR 157 HH ) 1.1376 ( PROT TYR 157 C ) 1.4220 ( PROT TYR 157 O ) 1.4220 ( PROT THR 158 N ) 1.4220 ( PROT THR 158 H ) 1.1376 ( PROT THR 158 CA ) 1.4220 ( PROT THR 158 CB ) 1.1376 ( PROT THR 158 OG1 ) 1.1376 ( PROT THR 158 HG1 ) 1.1376 ( PROT THR 158 CG2 ) 1.1376 ( PROT THR 158 C ) 1.4220 ( PROT THR 158 O ) 1.4220 ( PROT LEU 159 N ) 1.4220 ( PROT LEU 159 H ) 1.1376 ( PROT LEU 159 CA ) 1.4220 ( PROT LEU 159 CB ) 1.1376 ( PROT LEU 159 CG ) 1.1376 ( PROT LEU 159 CD1 ) 1.1376 ( PROT LEU 159 CD2 ) 1.1376 ( PROT LEU 159 C ) 1.4220 ( PROT LEU 159 O ) 1.4220 ( PROT ILE 160 N ) 1.4220 ( PROT ILE 160 H ) 1.1376 ( PROT ILE 160 CA ) 1.4220 ( PROT ILE 160 CB ) 1.1376 ( PROT ILE 160 CG2 ) 1.1376 ( PROT ILE 160 CG1 ) 1.1376 ( PROT ILE 160 CD ) 1.1376 ( PROT ILE 160 C ) 1.4220 ( PROT ILE 160 O ) 1.4220 ( PROT VAL 161 N ) 1.4220 ( PROT VAL 161 H ) 1.1376 ( PROT VAL 161 CA ) 1.4220 ( PROT VAL 161 CB ) 1.1376 ( PROT VAL 161 CG1 ) 1.1376 ( PROT VAL 161 CG2 ) 1.1376 ( PROT VAL 161 C ) 1.4220 ( PROT VAL 161 O ) 1.4220 ( PROT ARG 162 N ) 1.4220 ( PROT ARG 162 H ) 1.1376 ( PROT ARG 162 CA ) 1.4220 ( PROT ARG 162 CB ) 1.1376 ( PROT ARG 162 CG ) 1.1376 ( PROT ARG 162 CD ) 1.1376 ( PROT ARG 162 NE ) 1.1376 ( PROT ARG 162 HE ) 1.1376 ( PROT ARG 162 CZ ) 1.1376 ( PROT ARG 162 NH1 ) 1.1376 ( PROT ARG 162 HH11 ) 1.1376 ( PROT ARG 162 HH12 ) 1.1376 ( PROT ARG 162 NH2 ) 1.1376 ( PROT ARG 162 HH21 ) 1.1376 ( PROT ARG 162 HH22 ) 1.1376 ( PROT ARG 162 C ) 1.4220 ( PROT ARG 162 O ) 1.4220 ( PROT PRO 163 N ) 1.4220 ( PROT PRO 163 CD ) 1.1376 ( PROT PRO 163 CA ) 1.4220 ( PROT PRO 163 CB ) 1.1376 ( PROT PRO 163 CG ) 1.1376 ( PROT PRO 163 C ) 1.4220 ( PROT PRO 163 O ) 1.4220 ( PROT ASP 164 N ) 1.4220 ( PROT ASP 164 H ) 1.1376 ( PROT ASP 164 CA ) 1.4220 ( PROT ASP 164 CB ) 1.1376 ( PROT ASP 164 CG ) 1.1376 ( PROT ASP 164 OD1 ) 1.1376 ( PROT ASP 164 OD2 ) 1.1376 ( PROT ASP 164 C ) 1.4220 ( PROT ASP 164 O ) 1.4220 ( PROT ASN 165 N ) 1.4220 ( PROT ASN 165 H ) 1.1376 ( PROT ASN 165 CA ) 1.4220 ( PROT ASN 165 CB ) 1.1376 ( PROT ASN 165 CG ) 1.1376 ( PROT ASN 165 OD1 ) 1.1376 ( PROT ASN 165 ND2 ) 1.1376 ( PROT ASN 165 HD21 ) 1.1376 ( PROT ASN 165 HD22 ) 1.1376 ( PROT ASN 165 C ) 1.4220 ( PROT ASN 165 O ) 1.4220 ( PROT THR 166 N ) 1.4220 ( PROT THR 166 H ) 1.1376 ( PROT THR 166 CA ) 1.4220 ( PROT THR 166 CB ) 1.1376 ( PROT THR 166 OG1 ) 1.1376 ( PROT THR 166 HG1 ) 1.1376 ( PROT THR 166 CG2 ) 1.1376 ( PROT THR 166 C ) 1.4220 ( PROT THR 166 O ) 1.4220 ( PROT TYR 167 N ) 1.4220 ( PROT TYR 167 H ) 1.1376 ( PROT TYR 167 CA ) 1.4220 ( PROT TYR 167 CB ) 1.1376 ( PROT TYR 167 CG ) 1.1376 ( PROT TYR 167 CD1 ) 1.1376 ( PROT TYR 167 CE1 ) 1.1376 ( PROT TYR 167 CD2 ) 1.1376 ( PROT TYR 167 CE2 ) 1.1376 ( PROT TYR 167 CZ ) 1.1376 ( PROT TYR 167 OH ) 1.1376 ( PROT TYR 167 HH ) 1.1376 ( PROT TYR 167 C ) 1.4220 ( PROT TYR 167 O ) 1.4220 ( PROT GLU 168 N ) 1.4220 ( PROT GLU 168 H ) 1.1376 ( PROT GLU 168 CA ) 1.4220 ( PROT GLU 168 CB ) 1.1376 ( PROT GLU 168 CG ) 1.1376 ( PROT GLU 168 CD ) 1.1376 ( PROT GLU 168 OE1 ) 1.1376 ( PROT GLU 168 OE2 ) 1.1376 ( PROT GLU 168 C ) 1.4220 ( PROT GLU 168 O ) 1.4220 ( PROT VAL 169 N ) 1.4220 ( PROT VAL 169 H ) 1.1376 ( PROT VAL 169 CA ) 1.4220 ( PROT VAL 169 CB ) 1.1376 ( PROT VAL 169 CG1 ) 1.1376 ( PROT VAL 169 CG2 ) 1.1376 ( PROT VAL 169 C ) 1.4220 ( PROT VAL 169 O ) 1.4220 ( PROT LYS 170 N ) 1.4220 ( PROT LYS 170 H ) 1.1376 ( PROT LYS 170 CA ) 1.4220 ( PROT LYS 170 CB ) 1.1376 ( PROT LYS 170 CG ) 1.1376 ( PROT LYS 170 CD ) 1.1376 ( PROT LYS 170 CE ) 1.1376 ( PROT LYS 170 NZ ) 1.1376 ( PROT LYS 170 HZ1 ) 1.1376 ( PROT LYS 170 HZ2 ) 1.1376 ( PROT LYS 170 HZ3 ) 1.1376 ( PROT LYS 170 C ) 1.4220 ( PROT LYS 170 O ) 1.4220 ( PROT ILE 171 N ) 1.4220 ( PROT ILE 171 H ) 1.1376 ( PROT ILE 171 CA ) 1.4220 ( PROT ILE 171 CB ) 1.1376 ( PROT ILE 171 CG2 ) 1.1376 ( PROT ILE 171 CG1 ) 1.1376 ( PROT ILE 171 CD ) 1.1376 ( PROT ILE 171 C ) 1.4220 ( PROT ILE 171 O ) 1.4220 ( PROT ASP 172 N ) 1.4220 ( PROT ASP 172 H ) 1.1376 ( PROT ASP 172 CA ) 1.4220 ( PROT ASP 172 CB ) 1.1376 ( PROT ASP 172 CG ) 1.1376 ( PROT ASP 172 OD1 ) 1.1376 ( PROT ASP 172 OD2 ) 1.1376 ( PROT ASP 172 C ) 1.4220 ( PROT ASP 172 O ) 1.4220 ( PROT ASN 173 N ) 1.4220 ( PROT ASN 173 H ) 1.1376 ( PROT ASN 173 CA ) 1.4220 ( PROT ASN 173 CB ) 1.1376 ( PROT ASN 173 CG ) 1.1376 ( PROT ASN 173 OD1 ) 1.1376 ( PROT ASN 173 ND2 ) 1.1376 ( PROT ASN 173 HD21 ) 1.1376 ( PROT ASN 173 HD22 ) 1.1376 ( PROT ASN 173 C ) 1.4220 ( PROT ASN 173 O ) 1.4220 ( PROT SER 174 N ) 1.4220 ( PROT SER 174 H ) 1.1376 ( PROT SER 174 CA ) 1.4220 ( PROT SER 174 CB ) 1.1376 ( PROT SER 174 OG ) 1.1376 ( PROT SER 174 HG ) 1.1376 ( PROT SER 174 C ) 1.4220 ( PROT SER 174 O ) 1.4220 ( PROT GLN 175 N ) 1.4220 ( PROT GLN 175 H ) 1.1376 ( PROT GLN 175 CA ) 1.4220 ( PROT GLN 175 CB ) 1.1376 ( PROT GLN 175 CG ) 1.1376 ( PROT GLN 175 CD ) 1.1376 ( PROT GLN 175 OE1 ) 1.1376 ( PROT GLN 175 NE2 ) 1.1376 ( PROT GLN 175 HE21 ) 1.1376 ( PROT GLN 175 HE22 ) 1.1376 ( PROT GLN 175 C ) 1.4220 ( PROT GLN 175 O ) 1.4220 ( PROT VAL 176 N ) 1.4220 ( PROT VAL 176 H ) 1.1376 ( PROT VAL 176 CA ) 1.4220 ( PROT VAL 176 CB ) 1.1376 ( PROT VAL 176 CG1 ) 1.1376 ( PROT VAL 176 CG2 ) 1.1376 ( PROT VAL 176 C ) 1.4220 ( PROT VAL 176 O ) 1.4220 ( PROT GLU 177 N ) 1.4220 ( PROT GLU 177 H ) 1.1376 ( PROT GLU 177 CA ) 1.4220 ( PROT GLU 177 CB ) 1.1376 ( PROT GLU 177 CG ) 1.1376 ( PROT GLU 177 CD ) 1.1376 ( PROT GLU 177 OE1 ) 1.1376 ( PROT GLU 177 OE2 ) 1.1376 ( PROT GLU 177 C ) 1.4220 ( PROT GLU 177 O ) 1.4220 ( PROT SER 178 N ) 1.4220 ( PROT SER 178 H ) 1.1376 ( PROT SER 178 CA ) 1.4220 ( PROT SER 178 CB ) 1.1376 ( PROT SER 178 OG ) 1.1376 ( PROT SER 178 HG ) 1.1376 ( PROT SER 178 C ) 1.4220 ( PROT SER 178 O ) 1.4220 ( PROT GLY 179 N ) 1.4220 ( PROT GLY 179 H ) 1.1376 ( PROT GLY 179 CA ) 1.4220 ( PROT GLY 179 C ) 1.4220 ( PROT GLY 179 O ) 1.4220 ( PROT SER 180 N ) 1.4220 ( PROT SER 180 H ) 1.1376 ( PROT SER 180 CA ) 1.4220 ( PROT SER 180 CB ) 1.1376 ( PROT SER 180 OG ) 1.1376 ( PROT SER 180 HG ) 1.1376 ( PROT SER 180 C ) 1.4220 ( PROT SER 180 O ) 1.4220 ( PROT LEU 181 N ) 1.4220 ( PROT LEU 181 H ) 1.1376 ( PROT LEU 181 CA ) 1.4220 ( PROT LEU 181 CB ) 1.1376 ( PROT LEU 181 CG ) 1.1376 ( PROT LEU 181 CD1 ) 1.1376 ( PROT LEU 181 CD2 ) 1.1376 ( PROT LEU 181 C ) 1.4220 ( PROT LEU 181 O ) 1.4220 ( PROT GLU 182 N ) 1.4220 ( PROT GLU 182 H ) 1.1376 ( PROT GLU 182 CA ) 1.4220 ( PROT GLU 182 CB ) 1.1376 ( PROT GLU 182 CG ) 1.1376 ( PROT GLU 182 CD ) 1.1376 ( PROT GLU 182 OE1 ) 1.1376 ( PROT GLU 182 OE2 ) 1.1376 ( PROT GLU 182 C ) 1.4220 ( PROT GLU 182 O ) 1.4220 ( PROT ASP 183 N ) 1.4220 ( PROT ASP 183 H ) 1.1376 ( PROT ASP 183 CA ) 1.4220 ( PROT ASP 183 CB ) 1.1376 ( PROT ASP 183 CG ) 1.1376 ( PROT ASP 183 OD1 ) 1.1376 ( PROT ASP 183 OD2 ) 1.1376 ( PROT ASP 183 C ) 1.4220 ( PROT ASP 183 O ) 1.4220 ( PROT ASP 184 N ) 1.4220 ( PROT ASP 184 H ) 1.1376 ( PROT ASP 184 CA ) 1.4220 ( PROT ASP 184 CB ) 1.1376 ( PROT ASP 184 CG ) 1.1376 ( PROT ASP 184 OD1 ) 1.1376 ( PROT ASP 184 OD2 ) 1.1376 ( PROT ASP 184 C ) 1.4220 ( PROT ASP 184 O ) 1.4220 ( PROT TRP 185 N ) 1.4220 ( PROT TRP 185 H ) 1.1376 ( PROT TRP 185 CA ) 1.4220 ( PROT TRP 185 CB ) 1.1376 ( PROT TRP 185 CG ) 1.1376 ( PROT TRP 185 CD2 ) 1.1376 ( PROT TRP 185 CE2 ) 1.1376 ( PROT TRP 185 CE3 ) 1.1376 ( PROT TRP 185 CD1 ) 1.1376 ( PROT TRP 185 NE1 ) 1.1376 ( PROT TRP 185 HE1 ) 1.1376 ( PROT TRP 185 CZ2 ) 1.1376 ( PROT TRP 185 CZ3 ) 1.1376 ( PROT TRP 185 CH2 ) 1.1376 ( PROT TRP 185 C ) 1.4220 ( PROT TRP 185 O ) 1.4220 ( PROT ASP 186 N ) 1.4220 ( PROT ASP 186 H ) 1.1376 ( PROT ASP 186 CA ) 1.4220 ( PROT ASP 186 CB ) 1.1376 ( PROT ASP 186 CG ) 1.1376 ( PROT ASP 186 OD1 ) 1.1376 ( PROT ASP 186 OD2 ) 1.1376 ( PROT ASP 186 C ) 1.4220 ( PROT ASP 186 O ) 1.4220 ( PROT PHE 187 N ) 1.4220 ( PROT PHE 187 H ) 1.1376 ( PROT PHE 187 CA ) 1.4220 ( PROT PHE 187 CB ) 1.1376 ( PROT PHE 187 CG ) 1.1376 ( PROT PHE 187 CD1 ) 1.1376 ( PROT PHE 187 CD2 ) 1.1376 ( PROT PHE 187 CE1 ) 1.1376 ( PROT PHE 187 CE2 ) 1.1376 ( PROT PHE 187 CZ ) 1.1376 ( PROT PHE 187 C ) 1.4220 ( PROT PHE 187 O ) 1.4220 ( PROT PRO 188 N ) 1.4220 ( PROT PRO 188 CD ) 1.1376 ( PROT PRO 188 CA ) 1.4220 ( PROT PRO 188 CB ) 1.1376 ( PROT PRO 188 CG ) 1.1376 ( PROT PRO 188 C ) 1.4220 ( PROT PRO 188 O ) 1.4220 ( PROT SER 189 N ) 1.4220 ( PROT SER 189 H ) 1.1376 ( PROT SER 189 CA ) 1.4220 ( PROT SER 189 CB ) 1.1376 ( PROT SER 189 OG ) 1.1376 ( PROT SER 189 HG ) 1.1376 ( PROT SER 189 C ) 1.4220 ( PROT SER 189 O ) 1.4220 ( PROT ILE 190 N ) 1.4220 ( PROT ILE 190 H ) 1.1376 ( PROT ILE 190 CA ) 1.4220 ( PROT ILE 190 CB ) 1.1376 ( PROT ILE 190 CG2 ) 1.1376 ( PROT ILE 190 CG1 ) 1.1376 ( PROT ILE 190 CD ) 1.1376 ( PROT ILE 190 C ) 1.4220 ( PROT ILE 190 O ) 1.4220 ( PROT TYR 191 N ) 1.4220 ( PROT TYR 191 H ) 1.1376 ( PROT TYR 191 CA ) 1.4220 ( PROT TYR 191 CB ) 1.1376 ( PROT TYR 191 CG ) 1.1376 ( PROT TYR 191 CD1 ) 1.1376 ( PROT TYR 191 CE1 ) 1.1376 ( PROT TYR 191 CD2 ) 1.1376 ( PROT TYR 191 CE2 ) 1.1376 ( PROT TYR 191 CZ ) 1.1376 ( PROT TYR 191 OH ) 1.1376 ( PROT TYR 191 HH ) 1.1376 ( PROT TYR 191 C ) 1.4220 ( PROT TYR 191 O ) 1.4220 ( PROT ALA 192 N ) 1.4220 ( PROT ALA 192 H ) 1.1376 ( PROT ALA 192 CA ) 1.4220 ( PROT ALA 192 CB ) 1.1376 ( PROT ALA 192 C ) 1.4220 ( PROT ALA 192 O ) 1.4220 ( PROT TYR 193 N ) 1.4220 ( PROT TYR 193 H ) 1.1376 ( PROT TYR 193 CA ) 1.4220 ( PROT TYR 193 CB ) 1.1376 ( PROT TYR 193 CG ) 1.1376 ( PROT TYR 193 CD1 ) 1.1376 ( PROT TYR 193 CE1 ) 1.1376 ( PROT TYR 193 CD2 ) 1.1376 ( PROT TYR 193 CE2 ) 1.1376 ( PROT TYR 193 CZ ) 1.1376 ( PROT TYR 193 OH ) 1.1376 ( PROT TYR 193 HH ) 1.1376 ( PROT TYR 193 C ) 1.4220 ( PROT TYR 193 O ) 1.4220 ( PROT ASP 194 N ) 1.4220 ( PROT ASP 194 H ) 1.1376 ( PROT ASP 194 CA ) 1.4220 ( PROT ASP 194 CB ) 1.1376 ( PROT ASP 194 CG ) 1.1376 ( PROT ASP 194 OD1 ) 1.1376 ( PROT ASP 194 OD2 ) 1.1376 ( PROT ASP 194 C ) 1.4220 ( PROT ASP 194 O ) 1.4220 ( PROT ASN 195 N ) 1.4220 ( PROT ASN 195 H ) 1.1376 ( PROT ASN 195 CA ) 1.4220 ( PROT ASN 195 CB ) 1.1376 ( PROT ASN 195 CG ) 1.1376 ( PROT ASN 195 OD1 ) 1.1376 ( PROT ASN 195 ND2 ) 1.1376 ( PROT ASN 195 HD21 ) 1.1376 ( PROT ASN 195 HD22 ) 1.1376 ( PROT ASN 195 C ) 1.4220 ( PROT ASN 195 O ) 1.4220 ( PROT PHE 196 N ) 1.4220 ( PROT PHE 196 H ) 1.1376 ( PROT PHE 196 CA ) 1.4220 ( PROT PHE 196 CB ) 1.1376 ( PROT PHE 196 CG ) 1.1376 ( PROT PHE 196 CD1 ) 1.1376 ( PROT PHE 196 CD2 ) 1.1376 ( PROT PHE 196 CE1 ) 1.1376 ( PROT PHE 196 CE2 ) 1.1376 ( PROT PHE 196 CZ ) 1.1376 ( PROT PHE 196 C ) 1.4220 ( PROT PHE 196 O ) 1.4220 ( PROT GLY 197 N ) 1.4220 ( PROT GLY 197 H ) 1.1376 ( PROT GLY 197 CA ) 1.4220 ( PROT GLY 197 C ) 1.4220 ( PROT GLY 197 O ) 1.4220 ( PROT VAL 198 N ) 1.4220 ( PROT VAL 198 H ) 1.1376 ( PROT VAL 198 CA ) 1.4220 ( PROT VAL 198 CB ) 1.1376 ( PROT VAL 198 CG1 ) 1.1376 ( PROT VAL 198 CG2 ) 1.1376 ( PROT VAL 198 C ) 1.4220 ( PROT VAL 198 O ) 1.4220 ( PROT LEU 199 N ) 1.4220 ( PROT LEU 199 H ) 1.1376 ( PROT LEU 199 CA ) 1.4220 ( PROT LEU 199 CB ) 1.1376 ( PROT LEU 199 CG ) 1.1376 ( PROT LEU 199 CD1 ) 1.1376 ( PROT LEU 199 CD2 ) 1.1376 ( PROT LEU 199 C ) 1.4220 ( PROT LEU 199 O ) 1.4220 ( PROT GLY 200 N ) 1.4220 ( PROT GLY 200 H ) 1.1376 ( PROT GLY 200 CA ) 1.4220 ( PROT GLY 200 C ) 1.4220 ( PROT GLY 200 O ) 1.4220 ( PROT LEU 201 N ) 1.4220 ( PROT LEU 201 H ) 1.1376 ( PROT LEU 201 CA ) 1.4220 ( PROT LEU 201 CB ) 1.1376 ( PROT LEU 201 CG ) 1.1376 ( PROT LEU 201 CD1 ) 1.1376 ( PROT LEU 201 CD2 ) 1.1376 ( PROT LEU 201 C ) 1.4220 ( PROT LEU 201 O ) 1.4220 ( PROT ASP 202 N ) 1.4220 ( PROT ASP 202 H ) 1.1376 ( PROT ASP 202 CA ) 1.4220 ( PROT ASP 202 CB ) 1.1376 ( PROT ASP 202 CG ) 1.1376 ( PROT ASP 202 OD1 ) 1.1376 ( PROT ASP 202 OD2 ) 1.1376 ( PROT ASP 202 C ) 1.4220 ( PROT ASP 202 O ) 1.4220 ( PROT LEU 203 N ) 1.4220 ( PROT LEU 203 H ) 1.1376 ( PROT LEU 203 CA ) 1.4220 ( PROT LEU 203 CB ) 1.1376 ( PROT LEU 203 CG ) 1.1376 ( PROT LEU 203 CD1 ) 1.1376 ( PROT LEU 203 CD2 ) 1.1376 ( PROT LEU 203 C ) 1.4220 ( PROT LEU 203 O ) 1.4220 ( PROT TRP 204 N ) 1.4220 ( PROT TRP 204 H ) 1.1376 ( PROT TRP 204 CA ) 1.4220 ( PROT TRP 204 CB ) 1.1376 ( PROT TRP 204 CG ) 1.1376 ( PROT TRP 204 CD2 ) 1.1376 ( PROT TRP 204 CE2 ) 1.1376 ( PROT TRP 204 CE3 ) 1.1376 ( PROT TRP 204 CD1 ) 1.1376 ( PROT TRP 204 NE1 ) 1.1376 ( PROT TRP 204 HE1 ) 1.1376 ( PROT TRP 204 CZ2 ) 1.1376 ( PROT TRP 204 CZ3 ) 1.1376 ( PROT TRP 204 CH2 ) 1.1376 ( PROT TRP 204 C ) 1.4220 ( PROT TRP 204 O ) 1.4220 ( PROT GLN 205 N ) 1.4220 ( PROT GLN 205 H ) 1.1376 ( PROT GLN 205 CA ) 1.4220 ( PROT GLN 205 CB ) 1.1376 ( PROT GLN 205 CG ) 1.1376 ( PROT GLN 205 CD ) 1.1376 ( PROT GLN 205 OE1 ) 1.1376 ( PROT GLN 205 NE2 ) 1.1376 ( PROT GLN 205 HE21 ) 1.1376 ( PROT GLN 205 HE22 ) 1.1376 ( PROT GLN 205 C ) 1.4220 ( PROT GLN 205 O ) 1.4220 ( PROT VAL 206 N ) 1.4220 ( PROT VAL 206 H ) 1.1376 ( PROT VAL 206 CA ) 1.4220 ( PROT VAL 206 CB ) 1.1376 ( PROT VAL 206 CG1 ) 1.1376 ( PROT VAL 206 CG2 ) 1.1376 ( PROT VAL 206 C ) 1.4220 ( PROT VAL 206 O ) 1.4220 ( PROT LYS 207 N ) 1.4220 ( PROT LYS 207 H ) 1.1376 ( PROT LYS 207 CA ) 1.4220 ( PROT LYS 207 CB ) 1.1376 ( PROT LYS 207 CG ) 1.1376 ( PROT LYS 207 CD ) 1.1376 ( PROT LYS 207 CE ) 1.1376 ( PROT LYS 207 NZ ) 1.1376 ( PROT LYS 207 HZ1 ) 1.1376 ( PROT LYS 207 HZ2 ) 1.1376 ( PROT LYS 207 HZ3 ) 1.1376 ( PROT LYS 207 C ) 1.4220 ( PROT LYS 207 O ) 1.4220 ( PROT SER 208 N ) 1.4220 ( PROT SER 208 H ) 1.1376 ( PROT SER 208 CA ) 1.4220 ( PROT SER 208 CB ) 1.1376 ( PROT SER 208 OG ) 1.1376 ( PROT SER 208 HG ) 1.1376 ( PROT SER 208 C ) 1.4220 ( PROT SER 208 O ) 1.4220 ( PROT GLY 209 N ) 1.4220 ( PROT GLY 209 H ) 1.1376 ( PROT GLY 209 CA ) 1.4220 ( PROT GLY 209 C ) 1.4220 ( PROT GLY 209 O ) 1.4220 ( PROT THR 210 N ) 1.4220 ( PROT THR 210 H ) 1.1376 ( PROT THR 210 CA ) 1.4220 ( PROT THR 210 CB ) 1.1376 ( PROT THR 210 OG1 ) 1.1376 ( PROT THR 210 HG1 ) 1.1376 ( PROT THR 210 CG2 ) 1.1376 ( PROT THR 210 C ) 1.4220 ( PROT THR 210 O ) 1.4220 ( PROT ILE 211 N ) 1.4220 ( PROT ILE 211 H ) 1.1376 ( PROT ILE 211 CA ) 1.4220 ( PROT ILE 211 CB ) 1.1376 ( PROT ILE 211 CG2 ) 1.1376 ( PROT ILE 211 CG1 ) 1.1376 ( PROT ILE 211 CD ) 1.1376 ( PROT ILE 211 C ) 1.4220 ( PROT ILE 211 O ) 1.4220 ( PROT PHE 212 N ) 1.4220 ( PROT PHE 212 H ) 1.1376 ( PROT PHE 212 CA ) 1.4220 ( PROT PHE 212 CB ) 1.1376 ( PROT PHE 212 CG ) 1.1376 ( PROT PHE 212 CD1 ) 1.1376 ( PROT PHE 212 CD2 ) 1.1376 ( PROT PHE 212 CE1 ) 1.1376 ( PROT PHE 212 CE2 ) 1.1376 ( PROT PHE 212 CZ ) 1.1376 ( PROT PHE 212 C ) 1.4220 ( PROT PHE 212 O ) 1.4220 ( PROT ASP 213 N ) 1.4220 ( PROT ASP 213 H ) 1.1376 ( PROT ASP 213 CA ) 1.4220 ( PROT ASP 213 CB ) 1.1376 ( PROT ASP 213 CG ) 1.1376 ( PROT ASP 213 OD1 ) 1.1376 ( PROT ASP 213 OD2 ) 1.1376 ( PROT ASP 213 C ) 1.4220 ( PROT ASP 213 O ) 1.4220 ( PROT ASN 214 N ) 1.4220 ( PROT ASN 214 H ) 1.1376 ( PROT ASN 214 CA ) 1.4220 ( PROT ASN 214 CB ) 1.1376 ( PROT ASN 214 CG ) 1.1376 ( PROT ASN 214 OD1 ) 1.1376 ( PROT ASN 214 ND2 ) 1.1376 ( PROT ASN 214 HD21 ) 1.1376 ( PROT ASN 214 HD22 ) 1.1376 ( PROT ASN 214 C ) 1.4220 ( PROT ASN 214 O ) 1.4220 ( PROT PHE 215 N ) 1.4220 ( PROT PHE 215 H ) 1.1376 ( PROT PHE 215 CA ) 1.4220 ( PROT PHE 215 CB ) 1.1376 ( PROT PHE 215 CG ) 1.1376 ( PROT PHE 215 CD1 ) 1.1376 ( PROT PHE 215 CD2 ) 1.1376 ( PROT PHE 215 CE1 ) 1.1376 ( PROT PHE 215 CE2 ) 1.1376 ( PROT PHE 215 CZ ) 1.1376 ( PROT PHE 215 C ) 1.4220 ( PROT PHE 215 O ) 1.4220 ( PROT LEU 216 N ) 1.4220 ( PROT LEU 216 H ) 1.1376 ( PROT LEU 216 CA ) 1.4220 ( PROT LEU 216 CB ) 1.1376 ( PROT LEU 216 CG ) 1.1376 ( PROT LEU 216 CD1 ) 1.1376 ( PROT LEU 216 CD2 ) 1.1376 ( PROT LEU 216 C ) 1.4220 ( PROT LEU 216 O ) 1.4220 ( PROT ILE 217 N ) 1.4220 ( PROT ILE 217 H ) 1.1376 ( PROT ILE 217 CA ) 1.4220 ( PROT ILE 217 CB ) 1.1376 ( PROT ILE 217 CG2 ) 1.1376 ( PROT ILE 217 CG1 ) 1.1376 ( PROT ILE 217 CD ) 1.1376 ( PROT ILE 217 C ) 1.4220 ( PROT ILE 217 O ) 1.4220 ( PROT THR 218 N ) 1.4220 ( PROT THR 218 H ) 1.1376 ( PROT THR 218 CA ) 1.4220 ( PROT THR 218 CB ) 1.1376 ( PROT THR 218 OG1 ) 1.1376 ( PROT THR 218 HG1 ) 1.1376 ( PROT THR 218 CG2 ) 1.1376 ( PROT THR 218 C ) 1.4220 ( PROT THR 218 O ) 1.4220 ( PROT ASN 219 N ) 1.4220 ( PROT ASN 219 H ) 1.1376 ( PROT ASN 219 CA ) 1.4220 ( PROT ASN 219 CB ) 1.1376 ( PROT ASN 219 CG ) 1.1376 ( PROT ASN 219 OD1 ) 1.1376 ( PROT ASN 219 ND2 ) 1.1376 ( PROT ASN 219 HD21 ) 1.1376 ( PROT ASN 219 HD22 ) 1.1376 ( PROT ASN 219 C ) 1.4220 ( PROT ASN 219 O ) 1.4220 ( PROT ASP 220 N ) 1.4220 ( PROT ASP 220 H ) 1.1376 ( PROT ASP 220 CA ) 1.4220 ( PROT ASP 220 CB ) 1.1376 ( PROT ASP 220 CG ) 1.1376 ( PROT ASP 220 OD1 ) 1.1376 ( PROT ASP 220 OD2 ) 1.1376 ( PROT ASP 220 C ) 1.4220 ( PROT ASP 220 O ) 1.4220 ( PROT GLU 221 N ) 1.4220 ( PROT GLU 221 H ) 1.1376 ( PROT GLU 221 CA ) 1.4220 ( PROT GLU 221 CB ) 1.1376 ( PROT GLU 221 CG ) 1.1376 ( PROT GLU 221 CD ) 1.1376 ( PROT GLU 221 OE1 ) 1.1376 ( PROT GLU 221 OE2 ) 1.1376 ( PROT GLU 221 C ) 1.4220 ( PROT GLU 221 O ) 1.4220 ( PROT ALA 222 N ) 1.4220 ( PROT ALA 222 H ) 1.1376 ( PROT ALA 222 CA ) 1.4220 ( PROT ALA 222 CB ) 1.1376 ( PROT ALA 222 C ) 1.4220 ( PROT ALA 222 O ) 1.4220 ( PROT TYR 223 N ) 1.4220 ( PROT TYR 223 H ) 1.1376 ( PROT TYR 223 CA ) 1.4220 ( PROT TYR 223 CB ) 1.1376 ( PROT TYR 223 CG ) 1.1376 ( PROT TYR 223 CD1 ) 1.1376 ( PROT TYR 223 CE1 ) 1.1376 ( PROT TYR 223 CD2 ) 1.1376 ( PROT TYR 223 CE2 ) 1.1376 ( PROT TYR 223 CZ ) 1.1376 ( PROT TYR 223 OH ) 1.1376 ( PROT TYR 223 HH ) 1.1376 ( PROT TYR 223 C ) 1.4220 ( PROT TYR 223 O ) 1.4220 ( PROT ALA 224 N ) 1.4220 ( PROT ALA 224 H ) 1.1376 ( PROT ALA 224 CA ) 1.4220 ( PROT ALA 224 CB ) 1.1376 ( PROT ALA 224 C ) 1.4220 ( PROT ALA 224 O ) 1.4220 ( PROT GLU 225 N ) 1.4220 ( PROT GLU 225 H ) 1.1376 ( PROT GLU 225 CA ) 1.4220 ( PROT GLU 225 CB ) 1.1376 ( PROT GLU 225 CG ) 1.1376 ( PROT GLU 225 CD ) 1.1376 ( PROT GLU 225 OE1 ) 1.1376 ( PROT GLU 225 OE2 ) 1.1376 ( PROT GLU 225 C ) 1.4220 ( PROT GLU 225 O ) 1.4220 ( PROT GLU 226 N ) 1.4220 ( PROT GLU 226 H ) 1.1376 ( PROT GLU 226 CA ) 1.4220 ( PROT GLU 226 CB ) 1.1376 ( PROT GLU 226 CG ) 1.1376 ( PROT GLU 226 CD ) 1.1376 ( PROT GLU 226 OE1 ) 1.1376 ( PROT GLU 226 OE2 ) 1.1376 ( PROT GLU 226 C ) 1.4220 ( PROT GLU 226 O ) 1.4220 ( PROT PHE 227 N ) 1.4220 ( PROT PHE 227 H ) 1.1376 ( PROT PHE 227 CA ) 1.4220 ( PROT PHE 227 CB ) 1.1376 ( PROT PHE 227 CG ) 1.1376 ( PROT PHE 227 CD1 ) 1.1376 ( PROT PHE 227 CD2 ) 1.1376 ( PROT PHE 227 CE1 ) 1.1376 ( PROT PHE 227 CE2 ) 1.1376 ( PROT PHE 227 CZ ) 1.1376 ( PROT PHE 227 C ) 1.4220 ( PROT PHE 227 O ) 1.4220 ( PROT GLY 228 N ) 1.4220 ( PROT GLY 228 H ) 1.1376 ( PROT GLY 228 CA ) 1.4220 ( PROT GLY 228 C ) 1.4220 ( PROT GLY 228 O ) 1.4220 ( PROT ASN 229 N ) 1.4220 ( PROT ASN 229 H ) 1.1376 ( PROT ASN 229 CA ) 1.4220 ( PROT ASN 229 CB ) 1.1376 ( PROT ASN 229 CG ) 1.1376 ( PROT ASN 229 OD1 ) 1.1376 ( PROT ASN 229 ND2 ) 1.1376 ( PROT ASN 229 HD21 ) 1.1376 ( PROT ASN 229 HD22 ) 1.1376 ( PROT ASN 229 C ) 1.4220 ( PROT ASN 229 O ) 1.4220 ( PROT GLU 230 N ) 1.4220 ( PROT GLU 230 H ) 1.1376 ( PROT GLU 230 CA ) 1.4220 ( PROT GLU 230 CB ) 1.1376 ( PROT GLU 230 CG ) 1.1376 ( PROT GLU 230 CD ) 1.1376 ( PROT GLU 230 OE1 ) 1.1376 ( PROT GLU 230 OE2 ) 1.1376 ( PROT GLU 230 C ) 1.4220 ( PROT GLU 230 O ) 1.4220 ( PROT THR 231 N ) 1.4220 ( PROT THR 231 H ) 1.1376 ( PROT THR 231 CA ) 1.4220 ( PROT THR 231 CB ) 1.1376 ( PROT THR 231 OG1 ) 1.1376 ( PROT THR 231 HG1 ) 1.1376 ( PROT THR 231 CG2 ) 1.1376 ( PROT THR 231 C ) 1.4220 ( PROT THR 231 O ) 1.4220 ( PROT TRP 232 N ) 1.4220 ( PROT TRP 232 H ) 1.1376 ( PROT TRP 232 CA ) 1.4220 ( PROT TRP 232 CB ) 1.1376 ( PROT TRP 232 CG ) 1.1376 ( PROT TRP 232 CD2 ) 1.1376 ( PROT TRP 232 CE2 ) 1.1376 ( PROT TRP 232 CE3 ) 1.1376 ( PROT TRP 232 CD1 ) 1.1376 ( PROT TRP 232 NE1 ) 1.1376 ( PROT TRP 232 HE1 ) 1.1376 ( PROT TRP 232 CZ2 ) 1.1376 ( PROT TRP 232 CZ3 ) 1.1376 ( PROT TRP 232 CH2 ) 1.1376 ( PROT TRP 232 C ) 1.4220 ( PROT TRP 232 O ) 1.4220 ( PROT GLY 233 N ) 1.4220 ( PROT GLY 233 H ) 1.1376 ( PROT GLY 233 CA ) 1.4220 ( PROT GLY 233 C ) 1.4220 ( PROT GLY 233 O ) 1.4220 ( PROT VAL 234 N ) 1.4220 ( PROT VAL 234 H ) 1.1376 ( PROT VAL 234 CA ) 1.4220 ( PROT VAL 234 CB ) 1.1376 ( PROT VAL 234 CG1 ) 1.1376 ( PROT VAL 234 CG2 ) 1.1376 ( PROT VAL 234 C ) 1.4220 ( PROT VAL 234 O ) 1.4220 ( PROT THR 235 N ) 1.4220 ( PROT THR 235 H ) 1.1376 ( PROT THR 235 CA ) 1.4220 ( PROT THR 235 CB ) 1.1376 ( PROT THR 235 OG1 ) 1.1376 ( PROT THR 235 HG1 ) 1.1376 ( PROT THR 235 CG2 ) 1.1376 ( PROT THR 235 C ) 1.4220 ( PROT THR 235 O ) 1.4220 ( PROT LYS 236 N ) 1.4220 ( PROT LYS 236 H ) 1.1376 ( PROT LYS 236 CA ) 1.4220 ( PROT LYS 236 CB ) 1.1376 ( PROT LYS 236 CG ) 1.1376 ( PROT LYS 236 CD ) 1.1376 ( PROT LYS 236 CE ) 1.1376 ( PROT LYS 236 NZ ) 1.1376 ( PROT LYS 236 HZ1 ) 1.1376 ( PROT LYS 236 HZ2 ) 1.1376 ( PROT LYS 236 HZ3 ) 1.1376 ( PROT LYS 236 C ) 1.4220 ( PROT LYS 236 O ) 1.4220 ( PROT ALA 237 N ) 1.4220 ( PROT ALA 237 H ) 1.1376 ( PROT ALA 237 CA ) 1.4220 ( PROT ALA 237 CB ) 1.1376 ( PROT ALA 237 C ) 1.4220 ( PROT ALA 237 O ) 1.4220 ( PROT ALA 238 N ) 1.4220 ( PROT ALA 238 H ) 1.1376 ( PROT ALA 238 CA ) 1.4220 ( PROT ALA 238 CB ) 1.1376 ( PROT ALA 238 C ) 1.4220 ( PROT ALA 238 O ) 1.4220 ( PROT GLU 239 N ) 1.4220 ( PROT GLU 239 H ) 1.1376 ( PROT GLU 239 CA ) 1.4220 ( PROT GLU 239 CB ) 1.1376 ( PROT GLU 239 CG ) 1.1376 ( PROT GLU 239 CD ) 1.1376 ( PROT GLU 239 OE1 ) 1.1376 ( PROT GLU 239 OE2 ) 1.1376 ( PROT GLU 239 C ) 1.4220 ( PROT GLU 239 O ) 1.4220 ( PROT LYS 240 N ) 1.4220 ( PROT LYS 240 H ) 1.1376 ( PROT LYS 240 CA ) 1.4220 ( PROT LYS 240 CB ) 1.1376 ( PROT LYS 240 CG ) 1.1376 ( PROT LYS 240 CD ) 1.1376 ( PROT LYS 240 CE ) 1.1376 ( PROT LYS 240 NZ ) 1.1376 ( PROT LYS 240 HZ1 ) 1.1376 ( PROT LYS 240 HZ2 ) 1.1376 ( PROT LYS 240 HZ3 ) 1.1376 ( PROT LYS 240 C ) 1.4220 ( PROT LYS 240 O ) 1.4220 ( PROT GLN 241 N ) 1.4220 ( PROT GLN 241 H ) 1.1376 ( PROT GLN 241 CA ) 1.4220 ( PROT GLN 241 CB ) 1.1376 ( PROT GLN 241 CG ) 1.1376 ( PROT GLN 241 CD ) 1.1376 ( PROT GLN 241 OE1 ) 1.1376 ( PROT GLN 241 NE2 ) 1.1376 ( PROT GLN 241 HE21 ) 1.1376 ( PROT GLN 241 HE22 ) 1.1376 ( PROT GLN 241 C ) 1.4220 ( PROT GLN 241 O ) 1.4220 ( PROT MET 242 N ) 1.4220 ( PROT MET 242 H ) 1.1376 ( PROT MET 242 CA ) 1.4220 ( PROT MET 242 CB ) 1.1376 ( PROT MET 242 CG ) 1.1376 ( PROT MET 242 SD ) 1.1376 ( PROT MET 242 CE ) 1.1376 ( PROT MET 242 C ) 1.4220 ( PROT MET 242 O ) 1.4220 ( PROT LYS 243 N ) 1.4220 ( PROT LYS 243 H ) 1.1376 ( PROT LYS 243 CA ) 1.4220 ( PROT LYS 243 CB ) 1.1376 ( PROT LYS 243 CG ) 1.1376 ( PROT LYS 243 CD ) 1.1376 ( PROT LYS 243 CE ) 1.1376 ( PROT LYS 243 NZ ) 1.1376 ( PROT LYS 243 HZ1 ) 1.1376 ( PROT LYS 243 HZ2 ) 1.1376 ( PROT LYS 243 HZ3 ) 1.1376 ( PROT LYS 243 C ) 1.4220 ( PROT LYS 243 O ) 1.4220 ( PROT ASP 244 N ) 1.4220 ( PROT ASP 244 H ) 1.1376 ( PROT ASP 244 CA ) 1.4220 ( PROT ASP 244 CB ) 1.1376 ( PROT ASP 244 CG ) 1.1376 ( PROT ASP 244 OD1 ) 1.1376 ( PROT ASP 244 OD2 ) 1.1376 ( PROT ASP 244 C ) 1.4220 ( PROT ASP 244 O ) 1.4220 ( PROT LYS 245 N ) 1.4220 ( PROT LYS 245 H ) 1.1376 ( PROT LYS 245 CA ) 1.4220 ( PROT LYS 245 CB ) 1.1376 ( PROT LYS 245 CG ) 1.1376 ( PROT LYS 245 CD ) 1.1376 ( PROT LYS 245 CE ) 1.1376 ( PROT LYS 245 NZ ) 1.1376 ( PROT LYS 245 HZ1 ) 1.1376 ( PROT LYS 245 HZ2 ) 1.1376 ( PROT LYS 245 HZ3 ) 1.1376 ( PROT LYS 245 C ) 1.4220 ( PROT LYS 245 O ) 1.4220 ( PROT GLN 246 N ) 1.4220 ( PROT GLN 246 H ) 1.1376 ( PROT GLN 246 CA ) 1.4220 ( PROT GLN 246 CB ) 1.1376 ( PROT GLN 246 CG ) 1.1376 ( PROT GLN 246 CD ) 1.1376 ( PROT GLN 246 OE1 ) 1.1376 ( PROT GLN 246 NE2 ) 1.1376 ( PROT GLN 246 HE21 ) 1.1376 ( PROT GLN 246 HE22 ) 1.1376 ( PROT GLN 246 C ) 1.4220 ( PROT GLN 246 O ) 1.4220 ( PROT ASP 247 N ) 1.4220 ( PROT ASP 247 H ) 1.1376 ( PROT ASP 247 CA ) 1.4220 ( PROT ASP 247 CB ) 1.1376 ( PROT ASP 247 CG ) 1.1376 ( PROT ASP 247 OD1 ) 1.1376 ( PROT ASP 247 OD2 ) 1.1376 ( PROT ASP 247 C ) 1.4220 ( PROT ASP 247 O ) 1.4220 ( PROT GLU 248 N ) 1.4220 ( PROT GLU 248 H ) 1.1376 ( PROT GLU 248 CA ) 1.4220 ( PROT GLU 248 CB ) 1.1376 ( PROT GLU 248 CG ) 1.1376 ( PROT GLU 248 CD ) 1.1376 ( PROT GLU 248 OE1 ) 1.1376 ( PROT GLU 248 OE2 ) 1.1376 ( PROT GLU 248 C ) 1.4220 ( PROT GLU 248 O ) 1.4220 ( PROT GLU 249 N ) 1.4220 ( PROT GLU 249 H ) 1.1376 ( PROT GLU 249 CA ) 1.4220 ( PROT GLU 249 CB ) 1.1376 ( PROT GLU 249 CG ) 1.1376 ( PROT GLU 249 CD ) 1.1376 ( PROT GLU 249 OE1 ) 1.1376 ( PROT GLU 249 OE2 ) 1.1376 ( PROT GLU 249 C ) 1.4220 ( PROT GLU 249 OT1 ) 1.1376 ( PROT GLU 249 OT2 ) 1.1376 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36010 35.19888 108.53870 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00013 0.00014 0.00055 ROTATION MATRIX 1.000000 -0.000081 0.000012 0.000081 1.000000 0.000001 -0.000012 -0.000001 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 458.0053 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.433785 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.4338" Parameter: A <- "0.4338" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41759 35.27027 108.71608 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00346 0.00438 -0.00214 ROTATION MATRIX 1.000000 -0.000152 -0.000384 0.000152 1.000000 -0.000280 0.000384 0.000280 1.000000 AXIS OF ROTATION IS -0.561223 0.769289 -0.305324 ANGLE IS 0.03 TOTAL SQUARE DIFF IS 53.8963 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.465243 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.4338" RDCMND substituted energy or value "?RMS" to " 0.4652" Parameter: A <- "0.4338 0.4652" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *7200 0.4338 0.4652 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 906.58" Parameter: H <- "906.58" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2716.56269 906.58096 0.99703 ENER INTERN> 125.34618 398.18924 0.00000 269.12893 52.49773 ENER EXTERN> -2241.33597 -1320.38881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2716.56" Parameter: B <- "-2716.56" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1320.39" Parameter: C <- "-1320.39" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2241.34" Parameter: C <- "-3561.73" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3561.73" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 125.35" Parameter: D <- "125.35" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 398.19" Parameter: D <- " 523.54" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 269.13" Parameter: D <- " 792.67" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 52.50" Parameter: D <- " 845.17" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 845.17" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 7200 ENER= -2716.56 GRMS= 1.00 ELEC= -1320.39 VDW= -2241.34 RDTITL> *EXTERNAL= -3561.73 INTERNAL= 845.17 USER= 0.00 HARM= 906.58 RDTITL> *BOND= 125.35 ANGL= 398.19 DIHE= 269.13 IMPR= 52.50 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "7200" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_7200.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_7200.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 7200 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 7200 ENER= -2716.56 GRMS= 1.00 ELEC= -1320.39 VDW= -2241.34 RDTITL> *EXTERNAL= -3561.73 INTERNAL= 845.17 USER= 0.00 HARM= 906.58 RDTITL> *BOND= 125.35 ANGL= 398.19 DIHE= 269.13 IMPR= 52.50 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "7200" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_7200.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_7200.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 7200 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 7200 ENER= -2716.56 GRMS= 1.00 ELEC= -1320.39 VDW= -2241.34 RDTITL> *EXTERNAL= -3561.73 INTERNAL= 845.17 USER= 0.00 HARM= 906.58 RDTITL> *BOND= 125.35 ANGL= 398.19 DIHE= 269.13 IMPR= 52.50 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 7200 0.4338 0.4652 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "7200" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505362 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505451 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2127.00654 -589.55615 0.34901 0.02000 MINI INTERN> 125.34618 398.18924 0.00000 269.12893 52.49773 MINI EXTERN> -2241.33597 -1320.38881 0.00000 0.00000 0.00000 MINI CONSTR> 589.55615 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2053.66256 -73.34398 10.07037 0.00360 MINI INTERN> 147.64556 398.08628 0.00000 270.82490 79.95439 MINI EXTERN> -2240.19189 -1334.53203 0.00000 0.00000 0.00000 MINI CONSTR> 624.55022 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505399 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -2137.75346 84.09089 0.96309 0.00065 MINI INTERN> 104.67502 383.64576 0.00000 271.70903 54.41997 MINI EXTERN> -2242.77180 -1334.54626 0.00000 0.00000 0.00000 MINI CONSTR> 625.11483 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2139.76022 2.00677 0.37655 0.00028 MINI INTERN> 103.99663 383.21782 0.00000 272.00685 54.03567 MINI EXTERN> -2244.04126 -1334.97899 0.00000 0.00000 0.00000 MINI CONSTR> 626.00306 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505394 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -2140.31198 0.55176 0.46271 0.00029 MINI INTERN> 104.18724 382.13976 0.00000 272.60292 53.68749 MINI EXTERN> -2244.66272 -1335.41073 0.00000 0.00000 0.00000 MINI CONSTR> 627.14406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2141.00683 0.69485 0.14432 0.00013 MINI INTERN> 103.60641 382.27938 0.00000 272.23188 53.53674 MINI EXTERN> -2245.06479 -1335.78501 0.00000 0.00000 0.00000 MINI CONSTR> 628.18856 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505386 ATOM PAIRS WERE FOUND FOR ATOM LIST 37049 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -2141.18440 0.17758 0.54315 0.00031 MINI INTERN> 103.68174 381.08539 0.00000 273.02738 53.37994 MINI EXTERN> -2245.51489 -1336.53047 0.00000 0.00000 0.00000 MINI CONSTR> 629.68650 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2141.91582 0.73141 0.15804 0.00013 MINI INTERN> 103.04650 381.34623 0.00000 272.38817 53.29928 MINI EXTERN> -2245.86232 -1337.04234 0.00000 0.00000 0.00000 MINI CONSTR> 630.90866 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505386 ATOM PAIRS WERE FOUND FOR ATOM LIST 37048 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -2142.29176 0.37594 0.12292 0.00014 MINI INTERN> 102.79197 380.86561 0.00000 272.50996 53.23145 MINI EXTERN> -2246.17631 -1337.63850 0.00000 0.00000 0.00000 MINI CONSTR> 632.12406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2142.69415 0.40239 0.20907 0.00014 MINI INTERN> 102.44065 380.50122 0.00000 272.49699 53.14112 MINI EXTERN> -2246.55276 -1338.34777 0.00000 0.00000 0.00000 MINI CONSTR> 633.62641 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505388 ATOM PAIRS WERE FOUND FOR ATOM LIST 37054 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -2143.06798 0.37383 0.14620 0.00015 MINI INTERN> 102.16515 380.01756 0.00000 272.62138 53.08344 MINI EXTERN> -2246.85389 -1338.98875 0.00000 0.00000 0.00000 MINI CONSTR> 634.88714 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2143.41881 0.35084 0.16937 0.00016 MINI INTERN> 101.79399 379.76399 0.00000 272.57091 53.06020 MINI EXTERN> -2247.16950 -1339.65829 0.00000 0.00000 0.00000 MINI CONSTR> 636.21988 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505395 ATOM PAIRS WERE FOUND FOR ATOM LIST 37048 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -2143.69928 0.28047 0.25352 0.00016 MINI INTERN> 101.57900 379.38114 0.00000 272.64887 52.95743 MINI EXTERN> -2247.45645 -1340.26296 0.00000 0.00000 0.00000 MINI CONSTR> 637.45370 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2144.02555 0.32627 0.24984 0.00017 MINI INTERN> 101.25049 379.09531 0.00000 272.64306 52.93129 MINI EXTERN> -2247.75199 -1340.91759 0.00000 0.00000 0.00000 MINI CONSTR> 638.72388 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505401 ATOM PAIRS WERE FOUND FOR ATOM LIST 37049 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -2144.34478 0.31922 0.19920 0.00017 MINI INTERN> 101.07948 378.58751 0.00000 272.77337 52.87241 MINI EXTERN> -2248.01308 -1341.53523 0.00000 0.00000 0.00000 MINI CONSTR> 639.89076 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2144.56396 0.21919 0.27399 0.00018 MINI INTERN> 100.84690 378.40021 0.00000 272.74606 52.82334 MINI EXTERN> -2248.25590 -1342.08219 0.00000 0.00000 0.00000 MINI CONSTR> 640.95762 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505413 ATOM PAIRS WERE FOUND FOR ATOM LIST 37048 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -2144.82423 0.26027 0.29868 0.00019 MINI INTERN> 100.47801 378.34203 0.00000 272.61169 52.85258 MINI EXTERN> -2248.51856 -1342.69189 0.00000 0.00000 0.00000 MINI CONSTR> 642.10191 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2145.14968 0.32545 0.09582 0.00008 MINI INTERN> 100.48051 377.57449 0.00000 272.86037 52.84244 MINI EXTERN> -2248.71985 -1343.26875 0.00000 0.00000 0.00000 MINI CONSTR> 643.08111 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505407 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -2145.28491 0.13522 0.31608 0.00020 MINI INTERN> 100.11190 377.79511 0.00000 272.67014 52.75851 MINI EXTERN> -2248.97069 -1343.77419 0.00000 0.00000 0.00000 MINI CONSTR> 644.12432 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2145.49001 0.20510 0.36446 0.00021 MINI INTERN> 100.28696 376.81232 0.00000 273.18488 52.59732 MINI EXTERN> -2249.19250 -1344.31107 0.00000 0.00000 0.00000 MINI CONSTR> 645.13208 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505397 ATOM PAIRS WERE FOUND FOR ATOM LIST 37044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -2145.70431 0.21431 0.34427 0.00022 MINI INTERN> 99.85421 377.21591 0.00000 272.72172 52.68026 MINI EXTERN> -2249.41231 -1344.82621 0.00000 0.00000 0.00000 MINI CONSTR> 646.06210 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -2146.04317 0.33885 0.10948 0.00009 MINI INTERN> 99.79917 376.52120 0.00000 272.91253 52.73083 MINI EXTERN> -2249.59422 -1345.41538 0.00000 0.00000 0.00000 MINI CONSTR> 647.00271 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505400 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -2146.22198 0.17881 0.08359 0.00010 MINI INTERN> 99.62197 376.39793 0.00000 272.88876 52.70044 MINI EXTERN> -2249.77268 -1345.83786 0.00000 0.00000 0.00000 MINI CONSTR> 647.77946 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -2146.41694 0.19496 0.08621 0.00010 MINI INTERN> 99.49537 376.14954 0.00000 272.90301 52.67408 MINI EXTERN> -2249.97288 -1346.34075 0.00000 0.00000 0.00000 MINI CONSTR> 648.67469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505396 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -2146.60446 0.18752 0.14572 0.00010 MINI INTERN> 99.40346 375.84771 0.00000 272.91811 52.67102 MINI EXTERN> -2250.18086 -1346.89638 0.00000 0.00000 0.00000 MINI CONSTR> 649.63249 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -2146.78680 0.18233 0.09866 0.00011 MINI INTERN> 99.24193 375.71481 0.00000 272.90178 52.63097 MINI EXTERN> -2250.36161 -1347.32947 0.00000 0.00000 0.00000 MINI CONSTR> 650.41480 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505394 ATOM PAIRS WERE FOUND FOR ATOM LIST 37044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -2146.94690 0.16010 0.07880 0.00011 MINI INTERN> 99.08586 375.60193 0.00000 272.88596 52.59849 MINI EXTERN> -2250.53103 -1347.74267 0.00000 0.00000 0.00000 MINI CONSTR> 651.15457 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -2147.10365 0.15676 0.17947 0.00012 MINI INTERN> 99.05031 375.27718 0.00000 272.90697 52.60665 MINI EXTERN> -2250.72745 -1348.29546 0.00000 0.00000 0.00000 MINI CONSTR> 652.07815 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505394 ATOM PAIRS WERE FOUND FOR ATOM LIST 37045 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -2147.26308 0.15943 0.18279 0.00012 MINI INTERN> 99.04618 374.97692 0.00000 272.93016 52.58818 MINI EXTERN> -2250.90365 -1348.74620 0.00000 0.00000 0.00000 MINI CONSTR> 652.84534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -2147.40269 0.13961 0.20720 0.00012 MINI INTERN> 98.76321 375.06374 0.00000 272.83642 52.57398 MINI EXTERN> -2251.07257 -1349.18004 0.00000 0.00000 0.00000 MINI CONSTR> 653.61257 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505404 ATOM PAIRS WERE FOUND FOR ATOM LIST 37046 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -2147.54097 0.13828 0.19390 0.00013 MINI INTERN> 98.83163 374.68683 0.00000 272.92654 52.54081 MINI EXTERN> -2251.22151 -1349.56310 0.00000 0.00000 0.00000 MINI CONSTR> 654.25783 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -2147.66905 0.12808 0.23367 0.00013 MINI INTERN> 98.59787 374.78009 0.00000 272.77254 52.56648 MINI EXTERN> -2251.39199 -1350.00642 0.00000 0.00000 0.00000 MINI CONSTR> 655.01237 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505406 ATOM PAIRS WERE FOUND FOR ATOM LIST 37044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -2147.79696 0.12791 0.21422 0.00014 MINI INTERN> 98.57251 374.56167 0.00000 272.81048 52.53557 MINI EXTERN> -2251.52941 -1350.35698 0.00000 0.00000 0.00000 MINI CONSTR> 655.60920 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -2147.96764 0.17068 0.06988 0.00006 MINI INTERN> 98.34740 374.59011 0.00000 272.80235 52.43882 MINI EXTERN> -2251.68419 -1350.66851 0.00000 0.00000 0.00000 MINI CONSTR> 656.20637 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505411 ATOM PAIRS WERE FOUND FOR ATOM LIST 37041 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -2148.03281 0.06518 0.22864 0.00015 MINI INTERN> 98.53674 374.12604 0.00000 272.87422 52.48412 MINI EXTERN> -2251.81406 -1351.10390 0.00000 0.00000 0.00000 MINI CONSTR> 656.86403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -2148.15248 0.11967 0.24191 0.00015 MINI INTERN> 98.27026 374.28391 0.00000 272.73513 52.48033 MINI EXTERN> -2251.96766 -1351.49494 0.00000 0.00000 0.00000 MINI CONSTR> 657.54049 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505419 ATOM PAIRS WERE FOUND FOR ATOM LIST 37035 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -2148.32988 0.17740 0.07699 0.00007 MINI INTERN> 98.09770 374.24725 0.00000 272.75124 52.38195 MINI EXTERN> -2252.12263 -1351.79645 0.00000 0.00000 0.00000 MINI CONSTR> 658.11107 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -2148.36304 0.03316 0.25324 0.00017 MINI INTERN> 98.38441 373.70974 0.00000 272.84522 52.43600 MINI EXTERN> -2252.23312 -1352.19783 0.00000 0.00000 0.00000 MINI CONSTR> 658.69254 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505419 ATOM PAIRS WERE FOUND FOR ATOM LIST 37034 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -2148.55019 0.18715 0.08561 0.00007 MINI INTERN> 97.95146 374.04053 0.00000 272.71447 52.34653 MINI EXTERN> -2252.39911 -1352.50913 0.00000 0.00000 0.00000 MINI CONSTR> 659.30506 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -2148.64330 0.09312 0.05892 0.00007 MINI INTERN> 97.93333 373.89345 0.00000 272.71253 52.34397 MINI EXTERN> -2252.50625 -1352.80751 0.00000 0.00000 0.00000 MINI CONSTR> 659.78718 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505422 ATOM PAIRS WERE FOUND FOR ATOM LIST 37042 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -2148.75258 0.10928 0.05960 0.00008 MINI INTERN> 97.85838 373.80189 0.00000 272.68384 52.33026 MINI EXTERN> -2252.64626 -1353.17036 0.00000 0.00000 0.00000 MINI CONSTR> 660.38967 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -2148.85124 0.09866 0.11817 0.00008 MINI INTERN> 97.73984 373.77580 0.00000 272.65709 52.29306 MINI EXTERN> -2252.79852 -1353.53093 0.00000 0.00000 0.00000 MINI CONSTR> 661.01241 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505426 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -2148.95194 0.10069 0.07282 0.00008 MINI INTERN> 97.71372 373.63423 0.00000 272.64805 52.29054 MINI EXTERN> -2252.91035 -1353.84728 0.00000 0.00000 0.00000 MINI CONSTR> 661.51913 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -2149.04934 0.09740 0.08013 0.00009 MINI INTERN> 97.68078 373.51484 0.00000 272.62762 52.28107 MINI EXTERN> -2253.04195 -1354.18727 0.00000 0.00000 0.00000 MINI CONSTR> 662.07557 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505437 ATOM PAIRS WERE FOUND FOR ATOM LIST 37040 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -2149.12449 0.07515 0.13522 0.00009 MINI INTERN> 97.53034 373.56522 0.00000 272.58721 52.24978 MINI EXTERN> -2253.16906 -1354.48988 0.00000 0.00000 0.00000 MINI CONSTR> 662.60191 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -2149.20818 0.08369 0.14760 0.00009 MINI INTERN> 97.59618 373.32151 0.00000 272.63084 52.23022 MINI EXTERN> -2253.28705 -1354.79816 0.00000 0.00000 0.00000 MINI CONSTR> 663.09830 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505436 ATOM PAIRS WERE FOUND FOR ATOM LIST 37039 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -2149.28326 0.07509 0.15502 0.00010 MINI INTERN> 97.43431 373.41868 0.00000 272.54330 52.22624 MINI EXTERN> -2253.39777 -1355.07801 0.00000 0.00000 0.00000 MINI CONSTR> 663.56999 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -2149.35989 0.07663 0.14730 0.00010 MINI INTERN> 97.43103 373.28214 0.00000 272.55999 52.20548 MINI EXTERN> -2253.49823 -1355.34528 0.00000 0.00000 0.00000 MINI CONSTR> 664.00497 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505439 ATOM PAIRS WERE FOUND FOR ATOM LIST 37037 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -2149.43591 0.07602 0.15982 0.00010 MINI INTERN> 97.29139 373.35434 0.00000 272.46246 52.21854 MINI EXTERN> -2253.61219 -1355.64072 0.00000 0.00000 0.00000 MINI CONSTR> 664.49028 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -2149.53144 0.09553 0.05200 0.00004 MINI INTERN> 97.45659 372.99166 0.00000 272.51880 52.21966 MINI EXTERN> -2253.69092 -1355.92157 0.00000 0.00000 0.00000 MINI CONSTR> 664.89434 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505446 ATOM PAIRS WERE FOUND FOR ATOM LIST 37032 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -2149.57219 0.04075 0.16738 0.00011 MINI INTERN> 97.25906 373.14271 0.00000 272.48567 52.16911 MINI EXTERN> -2253.81175 -1356.15705 0.00000 0.00000 0.00000 MINI CONSTR> 665.34006 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -2149.67538 0.10319 0.05033 0.00005 MINI INTERN> 97.37837 372.85548 0.00000 272.47775 52.19728 MINI EXTERN> -2253.89757 -1356.46237 0.00000 0.00000 0.00000 MINI CONSTR> 665.77567 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505454 ATOM PAIRS WERE FOUND FOR ATOM LIST 37030 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -2149.70711 0.03173 0.18014 0.00012 MINI INTERN> 97.14979 373.04527 0.00000 272.44594 52.14241 MINI EXTERN> -2254.01753 -1356.68809 0.00000 0.00000 0.00000 MINI CONSTR> 666.21510 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -2149.76936 0.06226 0.19867 0.00012 MINI INTERN> 97.31420 372.77348 0.00000 272.43154 52.17384 MINI EXTERN> -2254.12024 -1356.96115 0.00000 0.00000 0.00000 MINI CONSTR> 666.61897 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505437 ATOM PAIRS WERE FOUND FOR ATOM LIST 37032 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -2149.87396 0.10460 0.06189 0.00005 MINI INTERN> 97.29143 372.64634 0.00000 272.41533 52.16955 MINI EXTERN> -2254.19144 -1357.24270 0.00000 0.00000 0.00000 MINI CONSTR> 667.03754 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -2149.92904 0.05507 0.04535 0.00006 MINI INTERN> 97.23987 372.61773 0.00000 272.40117 52.15581 MINI EXTERN> -2254.27380 -1357.44330 0.00000 0.00000 0.00000 MINI CONSTR> 667.37347 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505442 ATOM PAIRS WERE FOUND FOR ATOM LIST 37031 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -2149.99133 0.06229 0.04744 0.00006 MINI INTERN> 97.20391 372.56450 0.00000 272.37518 52.14797 MINI EXTERN> -2254.36861 -1357.69453 0.00000 0.00000 0.00000 MINI CONSTR> 667.78024 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -2150.04922 0.05789 0.08355 0.00006 MINI INTERN> 97.24041 372.43092 0.00000 272.36158 52.14460 MINI EXTERN> -2254.46269 -1357.96589 0.00000 0.00000 0.00000 MINI CONSTR> 668.20185 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505451 ATOM PAIRS WERE FOUND FOR ATOM LIST 37034 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -2150.10726 0.05804 0.05680 0.00006 MINI INTERN> 97.14757 372.45353 0.00000 272.32847 52.13175 MINI EXTERN> -2254.54884 -1358.17352 0.00000 0.00000 0.00000 MINI CONSTR> 668.55378 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -2150.16106 0.05380 0.06971 0.00006 MINI INTERN> 97.17650 372.32914 0.00000 272.32853 52.12309 MINI EXTERN> -2254.63510 -1358.40782 0.00000 0.00000 0.00000 MINI CONSTR> 668.92460 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505449 ATOM PAIRS WERE FOUND FOR ATOM LIST 37037 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -2150.20645 0.04539 0.09996 0.00007 MINI INTERN> 97.14366 372.30734 0.00000 272.28533 52.12256 MINI EXTERN> -2254.71532 -1358.63373 0.00000 0.00000 0.00000 MINI CONSTR> 669.28370 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -2150.25650 0.05004 0.10801 0.00007 MINI INTERN> 97.21271 372.12972 0.00000 272.31414 52.10848 MINI EXTERN> -2254.79807 -1358.84932 0.00000 0.00000 0.00000 MINI CONSTR> 669.62585 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505447 ATOM PAIRS WERE FOUND FOR ATOM LIST 37036 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -2150.30252 0.04603 0.11189 0.00007 MINI INTERN> 97.14027 372.15446 0.00000 272.26443 52.10558 MINI EXTERN> -2254.87479 -1359.05648 0.00000 0.00000 0.00000 MINI CONSTR> 669.96400 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -2150.35099 0.04847 0.11706 0.00007 MINI INTERN> 97.10726 372.12497 0.00000 272.23154 52.10129 MINI EXTERN> -2254.95676 -1359.27260 0.00000 0.00000 0.00000 MINI CONSTR> 670.31331 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505457 ATOM PAIRS WERE FOUND FOR ATOM LIST 37043 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -2150.39674 0.04575 0.11200 0.00008 MINI INTERN> 97.10316 372.04992 0.00000 272.23164 52.08867 MINI EXTERN> -2255.03038 -1359.46159 0.00000 0.00000 0.00000 MINI CONSTR> 670.62184 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -2150.44166 0.04491 0.12242 0.00008 MINI INTERN> 96.99796 372.12568 0.00000 272.15903 52.09016 MINI EXTERN> -2255.11110 -1359.67094 0.00000 0.00000 0.00000 MINI CONSTR> 670.96754 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505453 ATOM PAIRS WERE FOUND FOR ATOM LIST 37051 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -2150.49790 0.05625 0.04016 0.00003 MINI INTERN> 96.91515 372.10679 0.00000 272.18464 52.06058 MINI EXTERN> -2255.18837 -1359.81074 0.00000 0.00000 0.00000 MINI CONSTR> 671.23406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -2150.52258 0.02467 0.12753 0.00009 MINI INTERN> 97.03727 371.93459 0.00000 272.16731 52.06746 MINI EXTERN> -2255.25070 -1360.04158 0.00000 0.00000 0.00000 MINI CONSTR> 671.56308 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505457 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -2150.58417 0.06159 0.03820 0.00004 MINI INTERN> 96.87451 372.01963 0.00000 272.14631 52.04678 MINI EXTERN> -2255.33649 -1360.19520 0.00000 0.00000 0.00000 MINI CONSTR> 671.86030 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -2150.60414 0.01998 0.13826 0.00009 MINI INTERN> 96.98681 371.85548 0.00000 272.14131 52.04142 MINI EXTERN> -2255.39763 -1360.42718 0.00000 0.00000 0.00000 MINI CONSTR> 672.19565 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505465 ATOM PAIRS WERE FOUND FOR ATOM LIST 37054 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -2150.64137 0.03723 0.15198 0.00010 MINI INTERN> 97.05937 371.76700 0.00000 272.05907 52.08856 MINI EXTERN> -2255.47366 -1360.61922 0.00000 0.00000 0.00000 MINI CONSTR> 672.47752 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -2150.70395 0.06258 0.04674 0.00004 MINI INTERN> 96.79485 371.91917 0.00000 272.09078 52.02371 MINI EXTERN> -2255.55194 -1360.74152 0.00000 0.00000 0.00000 MINI CONSTR> 672.76100 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505462 ATOM PAIRS WERE FOUND FOR ATOM LIST 37057 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -2150.73731 0.03336 0.03531 0.00004 MINI INTERN> 96.80474 371.85933 0.00000 272.07610 52.02101 MINI EXTERN> -2255.60782 -1360.89653 0.00000 0.00000 0.00000 MINI CONSTR> 673.00586 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -2150.77429 0.03698 0.03715 0.00004 MINI INTERN> 96.77380 371.83578 0.00000 272.05563 52.01379 MINI EXTERN> -2255.67627 -1361.06901 0.00000 0.00000 0.00000 MINI CONSTR> 673.29198 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505461 ATOM PAIRS WERE FOUND FOR ATOM LIST 37053 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -2150.81016 0.03587 0.06175 0.00005 MINI INTERN> 96.73564 371.81271 0.00000 272.04233 52.00314 MINI EXTERN> -2255.75181 -1361.24447 0.00000 0.00000 0.00000 MINI CONSTR> 673.59230 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -2150.84473 0.03457 0.04571 0.00005 MINI INTERN> 96.71081 371.79564 0.00000 272.01317 52.00004 MINI EXTERN> -2255.80990 -1361.40442 0.00000 0.00000 0.00000 MINI CONSTR> 673.84994 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505460 ATOM PAIRS WERE FOUND FOR ATOM LIST 37053 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -2150.87671 0.03198 0.05397 0.00005 MINI INTERN> 96.70215 371.74875 0.00000 272.00418 51.99279 MINI EXTERN> -2255.87351 -1361.56019 0.00000 0.00000 0.00000 MINI CONSTR> 674.10911 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -2150.90982 0.03311 0.05118 0.00005 MINI INTERN> 96.68263 371.71872 0.00000 271.98528 51.98669 MINI EXTERN> -2255.93546 -1361.71978 0.00000 0.00000 0.00000 MINI CONSTR> 674.37212 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505470 ATOM PAIRS WERE FOUND FOR ATOM LIST 37054 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -2150.93707 0.02725 0.07906 0.00005 MINI INTERN> 96.65716 371.69432 0.00000 271.97395 51.97876 MINI EXTERN> -2256.00031 -1361.86838 0.00000 0.00000 0.00000 MINI CONSTR> 674.62742 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -2150.96823 0.03116 0.08329 0.00005 MINI INTERN> 96.58784 371.72826 0.00000 271.93738 51.97122 MINI EXTERN> -2256.06222 -1362.02575 0.00000 0.00000 0.00000 MINI CONSTR> 674.89503 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505476 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -2150.99520 0.02697 0.09183 0.00006 MINI INTERN> 96.65491 371.59406 0.00000 271.95361 51.96739 MINI EXTERN> -2256.11988 -1362.16758 0.00000 0.00000 0.00000 MINI CONSTR> 675.12229 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -2151.02286 0.02766 0.08732 0.00006 MINI INTERN> 96.56277 371.66632 0.00000 271.90722 51.96157 MINI EXTERN> -2256.17272 -1362.30226 0.00000 0.00000 0.00000 MINI CONSTR> 675.35424 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505478 ATOM PAIRS WERE FOUND FOR ATOM LIST 37051 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -2151.04903 0.02617 0.09697 0.00006 MINI INTERN> 96.68870 371.46343 0.00000 271.93923 51.95985 MINI EXTERN> -2256.22651 -1362.44576 0.00000 0.00000 0.00000 MINI CONSTR> 675.57201 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -2151.07571 0.02667 0.09114 0.00006 MINI INTERN> 96.60002 371.52611 0.00000 271.90236 51.95164 MINI EXTERN> -2256.28116 -1362.57436 0.00000 0.00000 0.00000 MINI CONSTR> 675.79968 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505475 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -2151.10931 0.03361 0.03119 0.00003 MINI INTERN> 96.63091 371.46461 0.00000 271.86821 51.95605 MINI EXTERN> -2256.32083 -1362.72361 0.00000 0.00000 0.00000 MINI CONSTR> 676.01534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -2151.12342 0.01411 0.10316 0.00007 MINI INTERN> 96.57882 371.46692 0.00000 271.87470 51.94197 MINI EXTERN> -2256.38634 -1362.83336 0.00000 0.00000 0.00000 MINI CONSTR> 676.23387 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505479 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -2151.14573 0.02231 0.11938 0.00007 MINI INTERN> 96.41330 371.64236 0.00000 271.79278 51.93616 MINI EXTERN> -2256.43729 -1362.97112 0.00000 0.00000 0.00000 MINI CONSTR> 676.47807 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -2151.17014 0.02441 0.11193 0.00007 MINI INTERN> 96.47526 371.51051 0.00000 271.81916 51.92945 MINI EXTERN> -2256.49134 -1363.08851 0.00000 0.00000 0.00000 MINI CONSTR> 676.67533 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505478 ATOM PAIRS WERE FOUND FOR ATOM LIST 37056 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -2151.20863 0.03850 0.03506 0.00003 MINI INTERN> 96.59237 371.34387 0.00000 271.80512 51.93786 MINI EXTERN> -2256.52860 -1363.24842 0.00000 0.00000 0.00000 MINI CONSTR> 676.88918 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -2151.22958 0.02095 0.02850 0.00003 MINI INTERN> 96.56178 371.34188 0.00000 271.78919 51.93252 MINI EXTERN> -2256.57371 -1363.35374 0.00000 0.00000 0.00000 MINI CONSTR> 677.07249 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505475 ATOM PAIRS WERE FOUND FOR ATOM LIST 37054 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -2151.25176 0.02218 0.02958 0.00003 MINI INTERN> 96.55629 371.31071 0.00000 271.77461 51.92867 MINI EXTERN> -2256.62159 -1363.47454 0.00000 0.00000 0.00000 MINI CONSTR> 677.27408 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -2151.27338 0.02161 0.02927 0.00004 MINI INTERN> 96.55186 371.27790 0.00000 271.76213 51.92450 MINI EXTERN> -2256.66887 -1363.59145 0.00000 0.00000 0.00000 MINI CONSTR> 677.47055 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505474 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -2151.29492 0.02155 0.05086 0.00004 MINI INTERN> 96.55565 371.24275 0.00000 271.73904 51.92213 MINI EXTERN> -2256.71872 -1363.72997 0.00000 0.00000 0.00000 MINI CONSTR> 677.69420 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -2151.31648 0.02155 0.03674 0.00004 MINI INTERN> 96.55083 371.20517 0.00000 271.73445 51.91705 MINI EXTERN> -2256.76503 -1363.83400 0.00000 0.00000 0.00000 MINI CONSTR> 677.87505 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505471 ATOM PAIRS WERE FOUND FOR ATOM LIST 37052 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -2151.33603 0.01955 0.04406 0.00004 MINI INTERN> 96.54103 371.18547 0.00000 271.71504 51.91372 MINI EXTERN> -2256.80992 -1363.95007 0.00000 0.00000 0.00000 MINI CONSTR> 678.06870 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -2151.35591 0.01989 0.04507 0.00004 MINI INTERN> 96.50850 371.19008 0.00000 271.69250 51.90891 MINI EXTERN> -2256.85560 -1364.06152 0.00000 0.00000 0.00000 MINI CONSTR> 678.26122 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505470 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -2151.37240 0.01649 0.06247 0.00004 MINI INTERN> 96.54390 371.12064 0.00000 271.68534 51.90766 MINI EXTERN> -2256.89727 -1364.17404 0.00000 0.00000 0.00000 MINI CONSTR> 678.44137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -2151.39146 0.01906 0.06844 0.00004 MINI INTERN> 96.47555 371.17010 0.00000 271.65058 51.90158 MINI EXTERN> -2256.94390 -1364.28586 0.00000 0.00000 0.00000 MINI CONSTR> 678.64048 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505468 ATOM PAIRS WERE FOUND FOR ATOM LIST 37053 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -2151.40849 0.01703 0.07167 0.00005 MINI INTERN> 96.52696 371.07780 0.00000 271.65237 51.90067 MINI EXTERN> -2256.98463 -1364.39120 0.00000 0.00000 0.00000 MINI CONSTR> 678.80954 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -2151.42616 0.01767 0.06826 0.00005 MINI INTERN> 96.50647 371.06948 0.00000 271.63703 51.89617 MINI EXTERN> -2257.02547 -1364.48784 0.00000 0.00000 0.00000 MINI CONSTR> 678.97801 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505470 ATOM PAIRS WERE FOUND FOR ATOM LIST 37049 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -2151.44407 0.01791 0.07850 0.00005 MINI INTERN> 96.53814 370.99928 0.00000 271.63059 51.89461 MINI EXTERN> -2257.07221 -1364.60486 0.00000 0.00000 0.00000 MINI CONSTR> 679.17038 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -2151.44407 0.01791 0.07850 0.00002 STPD INTERN> 96.53814 370.99928 0.00000 271.63059 51.89461 STPD EXTERN> -2257.07221 -1364.60486 0.00000 0.00000 0.00000 STPD CONSTR> 679.17038 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505470 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505472 ATOM PAIRS WERE FOUND FOR ATOM LIST 37050 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2151.44513 0.00106 0.03501 0.00000 MINI INTERN> 96.41596 371.12207 0.00000 271.63122 51.88502 MINI EXTERN> -2257.06863 -1364.54617 0.00000 0.00000 0.00000 MINI CONSTR> 679.11542 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2152.11581 0.67068 0.03359 0.02191 MINI INTERN> 95.76496 369.54526 0.00000 270.60023 51.62829 MINI EXTERN> -2260.19229 -1371.98738 0.00000 0.00000 0.00000 MINI CONSTR> 692.52513 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -2152.13946 0.02365 0.05115 0.00828 MINI INTERN> 95.71686 369.65392 0.00000 270.53254 51.59351 MINI EXTERN> -2260.11502 -1372.14989 0.00000 0.00000 0.00000 MINI CONSTR> 692.62861 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2152.20098 0.06152 0.03832 0.02191 MINI INTERN> 95.80547 369.40490 0.00000 270.29892 51.58398 MINI EXTERN> -2260.26016 -1371.60635 0.00000 0.00000 0.00000 MINI CONSTR> 692.57226 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -2152.22305 0.02207 0.03632 0.01509 MINI INTERN> 95.83111 369.48786 0.00000 270.20063 51.60327 MINI EXTERN> -2260.51378 -1371.31710 0.00000 0.00000 0.00000 MINI CONSTR> 692.48495 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2152.24832 0.02527 0.03506 0.01474 MINI INTERN> 95.98132 369.55849 0.00000 270.03031 51.64636 MINI EXTERN> -2260.70679 -1371.13809 0.00000 0.00000 0.00000 MINI CONSTR> 692.38009 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -2152.27999 0.03167 0.04267 0.02397 MINI INTERN> 95.94037 369.60213 0.00000 269.85591 51.63314 MINI EXTERN> -2260.65868 -1371.03053 0.00000 0.00000 0.00000 MINI CONSTR> 692.37768 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2152.32710 0.04712 0.05704 0.03911 MINI INTERN> 95.97255 369.47302 0.00000 269.62878 51.64202 MINI EXTERN> -2260.80771 -1370.83604 0.00000 0.00000 0.00000 MINI CONSTR> 692.60029 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -2152.39787 0.07076 0.05768 0.05648 MINI INTERN> 95.79499 369.46545 0.00000 269.40191 51.58977 MINI EXTERN> -2261.12546 -1370.62490 0.00000 0.00000 0.00000 MINI CONSTR> 693.10037 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2152.46096 0.06309 0.05941 0.05157 MINI INTERN> 95.93160 369.25424 0.00000 269.17378 51.57720 MINI EXTERN> -2261.56297 -1370.56673 0.00000 0.00000 0.00000 MINI CONSTR> 693.73193 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2152.51950 0.05855 0.05255 0.04009 MINI INTERN> 95.93871 369.11814 0.00000 269.02074 51.60112 MINI EXTERN> -2262.03446 -1370.80124 0.00000 0.00000 0.00000 MINI CONSTR> 694.63749 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2152.56105 0.04155 0.05188 0.03034 MINI INTERN> 95.86934 369.04199 0.00000 268.90228 51.54532 MINI EXTERN> -2262.29483 -1371.06064 0.00000 0.00000 0.00000 MINI CONSTR> 695.43550 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -2152.59647 0.03541 0.04465 0.03147 MINI INTERN> 95.81066 368.89487 0.00000 268.79642 51.48534 MINI EXTERN> -2262.39883 -1371.32193 0.00000 0.00000 0.00000 MINI CONSTR> 696.13700 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2152.62674 0.03028 0.03925 0.02944 MINI INTERN> 95.75201 368.68377 0.00000 268.79860 51.43653 MINI EXTERN> -2262.46280 -1371.59551 0.00000 0.00000 0.00000 MINI CONSTR> 696.76066 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -2152.65267 0.02593 0.04191 0.02397 MINI INTERN> 95.70922 368.60843 0.00000 268.79630 51.41083 MINI EXTERN> -2262.75594 -1371.74177 0.00000 0.00000 0.00000 MINI CONSTR> 697.32025 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2152.67624 0.02356 0.03966 0.02037 MINI INTERN> 95.69610 368.62074 0.00000 268.84224 51.41194 MINI EXTERN> -2263.12215 -1371.91150 0.00000 0.00000 0.00000 MINI CONSTR> 697.78640 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -2152.70005 0.02382 0.03668 0.02234 MINI INTERN> 95.70568 368.61844 0.00000 268.94169 51.38485 MINI EXTERN> -2263.31974 -1372.15535 0.00000 0.00000 0.00000 MINI CONSTR> 698.12438 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2152.72247 0.02242 0.03822 0.02412 MINI INTERN> 95.68168 368.67024 0.00000 269.00678 51.38155 MINI EXTERN> -2263.25732 -1372.48391 0.00000 0.00000 0.00000 MINI CONSTR> 698.27852 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -2152.74487 0.02240 0.03736 0.02270 MINI INTERN> 95.59432 368.67797 0.00000 269.11740 51.39832 MINI EXTERN> -2263.05392 -1372.75574 0.00000 0.00000 0.00000 MINI CONSTR> 698.27679 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2152.76657 0.02170 0.03648 0.02160 MINI INTERN> 95.57602 368.65730 0.00000 269.19383 51.36485 MINI EXTERN> -2262.83896 -1372.77556 0.00000 0.00000 0.00000 MINI CONSTR> 698.05595 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2152.78738 0.02081 0.03664 0.02606 MINI INTERN> 95.62307 368.66439 0.00000 269.30995 51.37891 MINI EXTERN> -2262.59687 -1372.74234 0.00000 0.00000 0.00000 MINI CONSTR> 697.57552 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -2152.78738 0.02081 0.03664 0.02000 CONJ INTERN> 95.62307 368.66439 0.00000 269.30995 51.37891 CONJ EXTERN> -2262.59687 -1372.74234 0.00000 0.00000 0.00000 CONJ CONSTR> 697.57552 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "7800" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.73944 ( PROT GLY 1 HT2 ) 0.73944 ( PROT GLY 1 N ) 0.92430 ( PROT GLY 1 HT3 ) 0.73944 ( PROT GLY 1 CA ) 0.92430 ( PROT GLY 1 C ) 0.92430 ( PROT GLY 1 O ) 0.92430 ( PROT SER 2 N ) 0.92430 ( PROT SER 2 H ) 0.73944 ( PROT SER 2 CA ) 0.92430 ( PROT SER 2 CB ) 0.73944 ( PROT SER 2 OG ) 0.73944 ( PROT SER 2 HG ) 0.73944 ( PROT SER 2 C ) 0.92430 ( PROT SER 2 O ) 0.92430 ( PROT GLU 3 N ) 0.92430 ( PROT GLU 3 H ) 0.73944 ( PROT GLU 3 CA ) 0.92430 ( PROT GLU 3 CB ) 0.73944 ( PROT GLU 3 CG ) 0.73944 ( PROT GLU 3 CD ) 0.73944 ( PROT GLU 3 OE1 ) 0.73944 ( PROT GLU 3 OE2 ) 0.73944 ( PROT GLU 3 C ) 0.92430 ( PROT GLU 3 O ) 0.92430 ( PROT PRO 4 N ) 0.92430 ( PROT PRO 4 CD ) 0.73944 ( PROT PRO 4 CA ) 0.92430 ( PROT PRO 4 CB ) 0.73944 ( PROT PRO 4 CG ) 0.73944 ( PROT PRO 4 C ) 0.92430 ( PROT PRO 4 O ) 0.92430 ( PROT ALA 5 N ) 0.92430 ( PROT ALA 5 H ) 0.73944 ( PROT ALA 5 CA ) 0.92430 ( PROT ALA 5 CB ) 0.73944 ( PROT ALA 5 C ) 0.92430 ( PROT ALA 5 O ) 0.92430 ( PROT VAL 6 N ) 0.92430 ( PROT VAL 6 H ) 0.73944 ( PROT VAL 6 CA ) 0.92430 ( PROT VAL 6 CB ) 0.73944 ( PROT VAL 6 CG1 ) 0.73944 ( PROT VAL 6 CG2 ) 0.73944 ( PROT VAL 6 C ) 0.92430 ( PROT VAL 6 O ) 0.92430 ( PROT TYR 7 N ) 0.92430 ( PROT TYR 7 H ) 0.73944 ( PROT TYR 7 CA ) 0.92430 ( PROT TYR 7 CB ) 0.73944 ( PROT TYR 7 CG ) 0.73944 ( PROT TYR 7 CD1 ) 0.73944 ( PROT TYR 7 CE1 ) 0.73944 ( PROT TYR 7 CD2 ) 0.73944 ( PROT TYR 7 CE2 ) 0.73944 ( PROT TYR 7 CZ ) 0.73944 ( PROT TYR 7 OH ) 0.73944 ( PROT TYR 7 HH ) 0.73944 ( PROT TYR 7 C ) 0.92430 ( PROT TYR 7 O ) 0.92430 ( PROT PHE 8 N ) 0.92430 ( PROT PHE 8 H ) 0.73944 ( PROT PHE 8 CA ) 0.92430 ( PROT PHE 8 CB ) 0.73944 ( PROT PHE 8 CG ) 0.73944 ( PROT PHE 8 CD1 ) 0.73944 ( PROT PHE 8 CD2 ) 0.73944 ( PROT PHE 8 CE1 ) 0.73944 ( PROT PHE 8 CE2 ) 0.73944 ( PROT PHE 8 CZ ) 0.73944 ( PROT PHE 8 C ) 0.92430 ( PROT PHE 8 O ) 0.92430 ( PROT LYS 9 N ) 0.92430 ( PROT LYS 9 H ) 0.73944 ( PROT LYS 9 CA ) 0.92430 ( PROT LYS 9 CB ) 0.73944 ( PROT LYS 9 CG ) 0.73944 ( PROT LYS 9 CD ) 0.73944 ( PROT LYS 9 CE ) 0.73944 ( PROT LYS 9 NZ ) 0.73944 ( PROT LYS 9 HZ1 ) 0.73944 ( PROT LYS 9 HZ2 ) 0.73944 ( PROT LYS 9 HZ3 ) 0.73944 ( PROT LYS 9 C ) 0.92430 ( PROT LYS 9 O ) 0.92430 ( PROT GLU 10 N ) 0.92430 ( PROT GLU 10 H ) 0.73944 ( PROT GLU 10 CA ) 0.92430 ( PROT GLU 10 CB ) 0.73944 ( PROT GLU 10 CG ) 0.73944 ( PROT GLU 10 CD ) 0.73944 ( PROT GLU 10 OE1 ) 0.73944 ( PROT GLU 10 OE2 ) 0.73944 ( PROT GLU 10 C ) 0.92430 ( PROT GLU 10 O ) 0.92430 ( PROT GLN 11 N ) 0.92430 ( PROT GLN 11 H ) 0.73944 ( PROT GLN 11 CA ) 0.92430 ( PROT GLN 11 CB ) 0.73944 ( PROT GLN 11 CG ) 0.73944 ( PROT GLN 11 CD ) 0.73944 ( PROT GLN 11 OE1 ) 0.73944 ( PROT GLN 11 NE2 ) 0.73944 ( PROT GLN 11 HE21 ) 0.73944 ( PROT GLN 11 HE22 ) 0.73944 ( PROT GLN 11 C ) 0.92430 ( PROT GLN 11 O ) 0.92430 ( PROT PHE 12 N ) 0.92430 ( PROT PHE 12 H ) 0.73944 ( PROT PHE 12 CA ) 0.92430 ( PROT PHE 12 CB ) 0.73944 ( PROT PHE 12 CG ) 0.73944 ( PROT PHE 12 CD1 ) 0.73944 ( PROT PHE 12 CD2 ) 0.73944 ( PROT PHE 12 CE1 ) 0.73944 ( PROT PHE 12 CE2 ) 0.73944 ( PROT PHE 12 CZ ) 0.73944 ( PROT PHE 12 C ) 0.92430 ( PROT PHE 12 O ) 0.92430 ( PROT LEU 13 N ) 0.92430 ( PROT LEU 13 H ) 0.73944 ( PROT LEU 13 CA ) 0.92430 ( PROT LEU 13 CB ) 0.73944 ( PROT LEU 13 CG ) 0.73944 ( PROT LEU 13 CD1 ) 0.73944 ( PROT LEU 13 CD2 ) 0.73944 ( PROT LEU 13 C ) 0.92430 ( PROT LEU 13 O ) 0.92430 ( PROT ASP 14 N ) 0.92430 ( PROT ASP 14 H ) 0.73944 ( PROT ASP 14 CA ) 0.92430 ( PROT ASP 14 CB ) 0.73944 ( PROT ASP 14 CG ) 0.73944 ( PROT ASP 14 OD1 ) 0.73944 ( PROT ASP 14 OD2 ) 0.73944 ( PROT ASP 14 C ) 0.92430 ( PROT ASP 14 O ) 0.92430 ( PROT GLY 15 N ) 0.92430 ( PROT GLY 15 H ) 0.73944 ( PROT GLY 15 CA ) 0.92430 ( PROT GLY 15 C ) 0.92430 ( PROT GLY 15 O ) 0.92430 ( PROT ASP 16 N ) 0.92430 ( PROT ASP 16 H ) 0.73944 ( PROT ASP 16 CA ) 0.92430 ( PROT ASP 16 CB ) 0.73944 ( PROT ASP 16 CG ) 0.73944 ( PROT ASP 16 OD1 ) 0.73944 ( PROT ASP 16 OD2 ) 0.73944 ( PROT ASP 16 C ) 0.92430 ( PROT ASP 16 O ) 0.92430 ( PROT GLY 17 N ) 0.92430 ( PROT GLY 17 H ) 0.73944 ( PROT GLY 17 CA ) 0.92430 ( PROT GLY 17 C ) 0.92430 ( PROT GLY 17 O ) 0.92430 ( PROT TRP 18 N ) 0.92430 ( PROT TRP 18 H ) 0.73944 ( PROT TRP 18 CA ) 0.92430 ( PROT TRP 18 CB ) 0.73944 ( PROT TRP 18 CG ) 0.73944 ( PROT TRP 18 CD2 ) 0.73944 ( PROT TRP 18 CE2 ) 0.73944 ( PROT TRP 18 CE3 ) 0.73944 ( PROT TRP 18 CD1 ) 0.73944 ( PROT TRP 18 NE1 ) 0.73944 ( PROT TRP 18 HE1 ) 0.73944 ( PROT TRP 18 CZ2 ) 0.73944 ( PROT TRP 18 CZ3 ) 0.73944 ( PROT TRP 18 CH2 ) 0.73944 ( PROT TRP 18 C ) 0.92430 ( PROT TRP 18 O ) 0.92430 ( PROT THR 19 N ) 0.92430 ( PROT THR 19 H ) 0.73944 ( PROT THR 19 CA ) 0.92430 ( PROT THR 19 CB ) 0.73944 ( PROT THR 19 OG1 ) 0.73944 ( PROT THR 19 HG1 ) 0.73944 ( PROT THR 19 CG2 ) 0.73944 ( PROT THR 19 C ) 0.92430 ( PROT THR 19 O ) 0.92430 ( PROT SER 20 N ) 0.92430 ( PROT SER 20 H ) 0.73944 ( PROT SER 20 CA ) 0.92430 ( PROT SER 20 CB ) 0.73944 ( PROT SER 20 OG ) 0.73944 ( PROT SER 20 HG ) 0.73944 ( PROT SER 20 C ) 0.92430 ( PROT SER 20 O ) 0.92430 ( PROT ARG 21 N ) 0.92430 ( PROT ARG 21 H ) 0.73944 ( PROT ARG 21 CA ) 0.92430 ( PROT ARG 21 CB ) 0.73944 ( PROT ARG 21 CG ) 0.73944 ( PROT ARG 21 CD ) 0.73944 ( PROT ARG 21 NE ) 0.73944 ( PROT ARG 21 HE ) 0.73944 ( PROT ARG 21 CZ ) 0.73944 ( PROT ARG 21 NH1 ) 0.73944 ( PROT ARG 21 HH11 ) 0.73944 ( PROT ARG 21 HH12 ) 0.73944 ( PROT ARG 21 NH2 ) 0.73944 ( PROT ARG 21 HH21 ) 0.73944 ( PROT ARG 21 HH22 ) 0.73944 ( PROT ARG 21 C ) 0.92430 ( PROT ARG 21 O ) 0.92430 ( PROT TRP 22 N ) 0.92430 ( PROT TRP 22 H ) 0.73944 ( PROT TRP 22 CA ) 0.92430 ( PROT TRP 22 CB ) 0.73944 ( PROT TRP 22 CG ) 0.73944 ( PROT TRP 22 CD2 ) 0.73944 ( PROT TRP 22 CE2 ) 0.73944 ( PROT TRP 22 CE3 ) 0.73944 ( PROT TRP 22 CD1 ) 0.73944 ( PROT TRP 22 NE1 ) 0.73944 ( PROT TRP 22 HE1 ) 0.73944 ( PROT TRP 22 CZ2 ) 0.73944 ( PROT TRP 22 CZ3 ) 0.73944 ( PROT TRP 22 CH2 ) 0.73944 ( PROT TRP 22 C ) 0.92430 ( PROT TRP 22 O ) 0.92430 ( PROT ILE 23 N ) 0.92430 ( PROT ILE 23 H ) 0.73944 ( PROT ILE 23 CA ) 0.92430 ( PROT ILE 23 CB ) 0.73944 ( PROT ILE 23 CG2 ) 0.73944 ( PROT ILE 23 CG1 ) 0.73944 ( PROT ILE 23 CD ) 0.73944 ( PROT ILE 23 C ) 0.92430 ( PROT ILE 23 O ) 0.92430 ( PROT GLU 24 N ) 0.92430 ( PROT GLU 24 H ) 0.73944 ( PROT GLU 24 CA ) 0.92430 ( PROT GLU 24 CB ) 0.73944 ( PROT GLU 24 CG ) 0.73944 ( PROT GLU 24 CD ) 0.73944 ( PROT GLU 24 OE1 ) 0.73944 ( PROT GLU 24 OE2 ) 0.73944 ( PROT GLU 24 C ) 0.92430 ( PROT GLU 24 O ) 0.92430 ( PROT SER 25 N ) 0.92430 ( PROT SER 25 H ) 0.73944 ( PROT SER 25 CA ) 0.92430 ( PROT SER 25 CB ) 0.73944 ( PROT SER 25 OG ) 0.73944 ( PROT SER 25 HG ) 0.73944 ( PROT SER 25 C ) 0.92430 ( PROT SER 25 O ) 0.92430 ( PROT LYS 26 N ) 0.92430 ( PROT LYS 26 H ) 0.73944 ( PROT LYS 26 CA ) 0.92430 ( PROT LYS 26 CB ) 0.73944 ( PROT LYS 26 CG ) 0.73944 ( PROT LYS 26 CD ) 0.73944 ( PROT LYS 26 CE ) 0.73944 ( PROT LYS 26 NZ ) 0.73944 ( PROT LYS 26 HZ1 ) 0.73944 ( PROT LYS 26 HZ2 ) 0.73944 ( PROT LYS 26 HZ3 ) 0.73944 ( PROT LYS 26 C ) 0.92430 ( PROT LYS 26 O ) 0.92430 ( PROT HIS 27 N ) 0.92430 ( PROT HIS 27 H ) 0.73944 ( PROT HIS 27 CA ) 0.92430 ( PROT HIS 27 CB ) 0.73944 ( PROT HIS 27 CG ) 0.73944 ( PROT HIS 27 ND1 ) 0.73944 ( PROT HIS 27 HD1 ) 0.73944 ( PROT HIS 27 CD2 ) 0.73944 ( PROT HIS 27 NE2 ) 0.73944 ( PROT HIS 27 CE1 ) 0.73944 ( PROT HIS 27 C ) 0.92430 ( PROT HIS 27 O ) 0.92430 ( PROT LYS 28 N ) 0.92430 ( PROT LYS 28 H ) 0.73944 ( PROT LYS 28 CA ) 0.92430 ( PROT LYS 28 CB ) 0.73944 ( PROT LYS 28 CG ) 0.73944 ( PROT LYS 28 CD ) 0.73944 ( PROT LYS 28 CE ) 0.73944 ( PROT LYS 28 NZ ) 0.73944 ( PROT LYS 28 HZ1 ) 0.73944 ( PROT LYS 28 HZ2 ) 0.73944 ( PROT LYS 28 HZ3 ) 0.73944 ( PROT LYS 28 C ) 0.92430 ( PROT LYS 28 O ) 0.92430 ( PROT SER 29 N ) 0.92430 ( PROT SER 29 H ) 0.73944 ( PROT SER 29 CA ) 0.92430 ( PROT SER 29 CB ) 0.73944 ( PROT SER 29 OG ) 0.73944 ( PROT SER 29 HG ) 0.73944 ( PROT SER 29 C ) 0.92430 ( PROT SER 29 O ) 0.92430 ( PROT ASP 30 N ) 0.92430 ( PROT ASP 30 H ) 0.73944 ( PROT ASP 30 CA ) 0.92430 ( PROT ASP 30 CB ) 0.73944 ( PROT ASP 30 CG ) 0.73944 ( PROT ASP 30 OD1 ) 0.73944 ( PROT ASP 30 OD2 ) 0.73944 ( PROT ASP 30 C ) 0.92430 ( PROT ASP 30 O ) 0.92430 ( PROT PHE 31 N ) 0.92430 ( PROT PHE 31 H ) 0.73944 ( PROT PHE 31 CA ) 0.92430 ( PROT PHE 31 CB ) 0.73944 ( PROT PHE 31 CG ) 0.73944 ( PROT PHE 31 CD1 ) 0.73944 ( PROT PHE 31 CD2 ) 0.73944 ( PROT PHE 31 CE1 ) 0.73944 ( PROT PHE 31 CE2 ) 0.73944 ( PROT PHE 31 CZ ) 0.73944 ( PROT PHE 31 C ) 0.92430 ( PROT PHE 31 O ) 0.92430 ( PROT GLY 32 N ) 0.92430 ( PROT GLY 32 H ) 0.73944 ( PROT GLY 32 CA ) 0.92430 ( PROT GLY 32 C ) 0.92430 ( PROT GLY 32 O ) 0.92430 ( PROT LYS 33 N ) 0.92430 ( PROT LYS 33 H ) 0.73944 ( PROT LYS 33 CA ) 0.92430 ( PROT LYS 33 CB ) 0.73944 ( PROT LYS 33 CG ) 0.73944 ( PROT LYS 33 CD ) 0.73944 ( PROT LYS 33 CE ) 0.73944 ( PROT LYS 33 NZ ) 0.73944 ( PROT LYS 33 HZ1 ) 0.73944 ( PROT LYS 33 HZ2 ) 0.73944 ( PROT LYS 33 HZ3 ) 0.73944 ( PROT LYS 33 C ) 0.92430 ( PROT LYS 33 O ) 0.92430 ( PROT PHE 34 N ) 0.92430 ( PROT PHE 34 H ) 0.73944 ( PROT PHE 34 CA ) 0.92430 ( PROT PHE 34 CB ) 0.73944 ( PROT PHE 34 CG ) 0.73944 ( PROT PHE 34 CD1 ) 0.73944 ( PROT PHE 34 CD2 ) 0.73944 ( PROT PHE 34 CE1 ) 0.73944 ( PROT PHE 34 CE2 ) 0.73944 ( PROT PHE 34 CZ ) 0.73944 ( PROT PHE 34 C ) 0.92430 ( PROT PHE 34 O ) 0.92430 ( PROT VAL 35 N ) 0.92430 ( PROT VAL 35 H ) 0.73944 ( PROT VAL 35 CA ) 0.92430 ( PROT VAL 35 CB ) 0.73944 ( PROT VAL 35 CG1 ) 0.73944 ( PROT VAL 35 CG2 ) 0.73944 ( PROT VAL 35 C ) 0.92430 ( PROT VAL 35 O ) 0.92430 ( PROT LEU 36 N ) 0.92430 ( PROT LEU 36 H ) 0.73944 ( PROT LEU 36 CA ) 0.92430 ( PROT LEU 36 CB ) 0.73944 ( PROT LEU 36 CG ) 0.73944 ( PROT LEU 36 CD1 ) 0.73944 ( PROT LEU 36 CD2 ) 0.73944 ( PROT LEU 36 C ) 0.92430 ( PROT LEU 36 O ) 0.92430 ( PROT SER 37 N ) 0.92430 ( PROT SER 37 H ) 0.73944 ( PROT SER 37 CA ) 0.92430 ( PROT SER 37 CB ) 0.73944 ( PROT SER 37 OG ) 0.73944 ( PROT SER 37 HG ) 0.73944 ( PROT SER 37 C ) 0.92430 ( PROT SER 37 O ) 0.92430 ( PROT SER 38 N ) 0.92430 ( PROT SER 38 H ) 0.73944 ( PROT SER 38 CA ) 0.92430 ( PROT SER 38 CB ) 0.73944 ( PROT SER 38 OG ) 0.73944 ( PROT SER 38 HG ) 0.73944 ( PROT SER 38 C ) 0.92430 ( PROT SER 38 O ) 0.92430 ( PROT GLY 39 N ) 0.92430 ( PROT GLY 39 H ) 0.73944 ( PROT GLY 39 CA ) 0.92430 ( PROT GLY 39 C ) 0.92430 ( PROT GLY 39 O ) 0.92430 ( PROT LYS 40 N ) 0.92430 ( PROT LYS 40 H ) 0.73944 ( PROT LYS 40 CA ) 0.92430 ( PROT LYS 40 CB ) 0.73944 ( PROT LYS 40 CG ) 0.73944 ( PROT LYS 40 CD ) 0.73944 ( PROT LYS 40 CE ) 0.73944 ( PROT LYS 40 NZ ) 0.73944 ( PROT LYS 40 HZ1 ) 0.73944 ( PROT LYS 40 HZ2 ) 0.73944 ( PROT LYS 40 HZ3 ) 0.73944 ( PROT LYS 40 C ) 0.92430 ( PROT LYS 40 O ) 0.92430 ( PROT PHE 41 N ) 0.92430 ( PROT PHE 41 H ) 0.73944 ( PROT PHE 41 CA ) 0.92430 ( PROT PHE 41 CB ) 0.73944 ( PROT PHE 41 CG ) 0.73944 ( PROT PHE 41 CD1 ) 0.73944 ( PROT PHE 41 CD2 ) 0.73944 ( PROT PHE 41 CE1 ) 0.73944 ( PROT PHE 41 CE2 ) 0.73944 ( PROT PHE 41 CZ ) 0.73944 ( PROT PHE 41 C ) 0.92430 ( PROT PHE 41 O ) 0.92430 ( PROT TYR 42 N ) 0.92430 ( PROT TYR 42 H ) 0.73944 ( PROT TYR 42 CA ) 0.92430 ( PROT TYR 42 CB ) 0.73944 ( PROT TYR 42 CG ) 0.73944 ( PROT TYR 42 CD1 ) 0.73944 ( PROT TYR 42 CE1 ) 0.73944 ( PROT TYR 42 CD2 ) 0.73944 ( PROT TYR 42 CE2 ) 0.73944 ( PROT TYR 42 CZ ) 0.73944 ( PROT TYR 42 OH ) 0.73944 ( PROT TYR 42 HH ) 0.73944 ( PROT TYR 42 C ) 0.92430 ( PROT TYR 42 O ) 0.92430 ( PROT GLY 43 N ) 0.92430 ( PROT GLY 43 H ) 0.73944 ( PROT GLY 43 CA ) 0.92430 ( PROT GLY 43 C ) 0.92430 ( PROT GLY 43 O ) 0.92430 ( PROT ASP 44 N ) 0.92430 ( PROT ASP 44 H ) 0.73944 ( PROT ASP 44 CA ) 0.92430 ( PROT ASP 44 CB ) 0.73944 ( PROT ASP 44 CG ) 0.73944 ( PROT ASP 44 OD1 ) 0.73944 ( PROT ASP 44 OD2 ) 0.73944 ( PROT ASP 44 C ) 0.92430 ( PROT ASP 44 O ) 0.92430 ( PROT GLU 45 N ) 0.92430 ( PROT GLU 45 H ) 0.73944 ( PROT GLU 45 CA ) 0.92430 ( PROT GLU 45 CB ) 0.73944 ( PROT GLU 45 CG ) 0.73944 ( PROT GLU 45 CD ) 0.73944 ( PROT GLU 45 OE1 ) 0.73944 ( PROT GLU 45 OE2 ) 0.73944 ( PROT GLU 45 C ) 0.92430 ( PROT GLU 45 O ) 0.92430 ( PROT GLU 46 N ) 0.92430 ( PROT GLU 46 H ) 0.73944 ( PROT GLU 46 CA ) 0.92430 ( PROT GLU 46 CB ) 0.73944 ( PROT GLU 46 CG ) 0.73944 ( PROT GLU 46 CD ) 0.73944 ( PROT GLU 46 OE1 ) 0.73944 ( PROT GLU 46 OE2 ) 0.73944 ( PROT GLU 46 C ) 0.92430 ( PROT GLU 46 O ) 0.92430 ( PROT LYS 47 N ) 0.92430 ( PROT LYS 47 H ) 0.73944 ( PROT LYS 47 CA ) 0.92430 ( PROT LYS 47 CB ) 0.73944 ( PROT LYS 47 CG ) 0.73944 ( PROT LYS 47 CD ) 0.73944 ( PROT LYS 47 CE ) 0.73944 ( PROT LYS 47 NZ ) 0.73944 ( PROT LYS 47 HZ1 ) 0.73944 ( PROT LYS 47 HZ2 ) 0.73944 ( PROT LYS 47 HZ3 ) 0.73944 ( PROT LYS 47 C ) 0.92430 ( PROT LYS 47 O ) 0.92430 ( PROT ASP 48 N ) 0.92430 ( PROT ASP 48 H ) 0.73944 ( PROT ASP 48 CA ) 0.92430 ( PROT ASP 48 CB ) 0.73944 ( PROT ASP 48 CG ) 0.73944 ( PROT ASP 48 OD1 ) 0.73944 ( PROT ASP 48 OD2 ) 0.73944 ( PROT ASP 48 C ) 0.92430 ( PROT ASP 48 O ) 0.92430 ( PROT LYS 49 N ) 0.92430 ( PROT LYS 49 H ) 0.73944 ( PROT LYS 49 CA ) 0.92430 ( PROT LYS 49 CB ) 0.73944 ( PROT LYS 49 CG ) 0.73944 ( PROT LYS 49 CD ) 0.73944 ( PROT LYS 49 CE ) 0.73944 ( PROT LYS 49 NZ ) 0.73944 ( PROT LYS 49 HZ1 ) 0.73944 ( PROT LYS 49 HZ2 ) 0.73944 ( PROT LYS 49 HZ3 ) 0.73944 ( PROT LYS 49 C ) 0.92430 ( PROT LYS 49 O ) 0.92430 ( PROT GLY 50 N ) 0.92430 ( PROT GLY 50 H ) 0.73944 ( PROT GLY 50 CA ) 0.92430 ( PROT GLY 50 C ) 0.92430 ( PROT GLY 50 O ) 0.92430 ( PROT LEU 51 N ) 0.92430 ( PROT LEU 51 H ) 0.73944 ( PROT LEU 51 CA ) 0.92430 ( PROT LEU 51 CB ) 0.73944 ( PROT LEU 51 CG ) 0.73944 ( PROT LEU 51 CD1 ) 0.73944 ( PROT LEU 51 CD2 ) 0.73944 ( PROT LEU 51 C ) 0.92430 ( PROT LEU 51 O ) 0.92430 ( PROT GLN 52 N ) 0.92430 ( PROT GLN 52 H ) 0.73944 ( PROT GLN 52 CA ) 0.92430 ( PROT GLN 52 CB ) 0.73944 ( PROT GLN 52 CG ) 0.73944 ( PROT GLN 52 CD ) 0.73944 ( PROT GLN 52 OE1 ) 0.73944 ( PROT GLN 52 NE2 ) 0.73944 ( PROT GLN 52 HE21 ) 0.73944 ( PROT GLN 52 HE22 ) 0.73944 ( PROT GLN 52 C ) 0.92430 ( PROT GLN 52 O ) 0.92430 ( PROT THR 53 N ) 0.92430 ( PROT THR 53 H ) 0.73944 ( PROT THR 53 CA ) 0.92430 ( PROT THR 53 CB ) 0.73944 ( PROT THR 53 OG1 ) 0.73944 ( PROT THR 53 HG1 ) 0.73944 ( PROT THR 53 CG2 ) 0.73944 ( PROT THR 53 C ) 0.92430 ( PROT THR 53 O ) 0.92430 ( PROT SER 54 N ) 0.92430 ( PROT SER 54 H ) 0.73944 ( PROT SER 54 CA ) 0.92430 ( PROT SER 54 CB ) 0.73944 ( PROT SER 54 OG ) 0.73944 ( PROT SER 54 HG ) 0.73944 ( PROT SER 54 C ) 0.92430 ( PROT SER 54 O ) 0.92430 ( PROT GLN 55 N ) 0.92430 ( PROT GLN 55 H ) 0.73944 ( PROT GLN 55 CA ) 0.92430 ( PROT GLN 55 CB ) 0.73944 ( PROT GLN 55 CG ) 0.73944 ( PROT GLN 55 CD ) 0.73944 ( PROT GLN 55 OE1 ) 0.73944 ( PROT GLN 55 NE2 ) 0.73944 ( PROT GLN 55 HE21 ) 0.73944 ( PROT GLN 55 HE22 ) 0.73944 ( PROT GLN 55 C ) 0.92430 ( PROT GLN 55 O ) 0.92430 ( PROT ASP 56 N ) 0.92430 ( PROT ASP 56 H ) 0.73944 ( PROT ASP 56 CA ) 0.92430 ( PROT ASP 56 CB ) 0.73944 ( PROT ASP 56 CG ) 0.73944 ( PROT ASP 56 OD1 ) 0.73944 ( PROT ASP 56 OD2 ) 0.73944 ( PROT ASP 56 C ) 0.92430 ( PROT ASP 56 O ) 0.92430 ( PROT ALA 57 N ) 0.92430 ( PROT ALA 57 H ) 0.73944 ( PROT ALA 57 CA ) 0.92430 ( PROT ALA 57 CB ) 0.73944 ( PROT ALA 57 C ) 0.92430 ( PROT ALA 57 O ) 0.92430 ( PROT ARG 58 N ) 0.92430 ( PROT ARG 58 H ) 0.73944 ( PROT ARG 58 CA ) 0.92430 ( PROT ARG 58 CB ) 0.73944 ( PROT ARG 58 CG ) 0.73944 ( PROT ARG 58 CD ) 0.73944 ( PROT ARG 58 NE ) 0.73944 ( PROT ARG 58 HE ) 0.73944 ( PROT ARG 58 CZ ) 0.73944 ( PROT ARG 58 NH1 ) 0.73944 ( PROT ARG 58 HH11 ) 0.73944 ( PROT ARG 58 HH12 ) 0.73944 ( PROT ARG 58 NH2 ) 0.73944 ( PROT ARG 58 HH21 ) 0.73944 ( PROT ARG 58 HH22 ) 0.73944 ( PROT ARG 58 C ) 0.92430 ( PROT ARG 58 O ) 0.92430 ( PROT PHE 59 N ) 0.92430 ( PROT PHE 59 H ) 0.73944 ( PROT PHE 59 CA ) 0.92430 ( PROT PHE 59 CB ) 0.73944 ( PROT PHE 59 CG ) 0.73944 ( PROT PHE 59 CD1 ) 0.73944 ( PROT PHE 59 CD2 ) 0.73944 ( PROT PHE 59 CE1 ) 0.73944 ( PROT PHE 59 CE2 ) 0.73944 ( PROT PHE 59 CZ ) 0.73944 ( PROT PHE 59 C ) 0.92430 ( PROT PHE 59 O ) 0.92430 ( PROT TYR 60 N ) 0.92430 ( PROT TYR 60 H ) 0.73944 ( PROT TYR 60 CA ) 0.92430 ( PROT TYR 60 CB ) 0.73944 ( PROT TYR 60 CG ) 0.73944 ( PROT TYR 60 CD1 ) 0.73944 ( PROT TYR 60 CE1 ) 0.73944 ( PROT TYR 60 CD2 ) 0.73944 ( PROT TYR 60 CE2 ) 0.73944 ( PROT TYR 60 CZ ) 0.73944 ( PROT TYR 60 OH ) 0.73944 ( PROT TYR 60 HH ) 0.73944 ( PROT TYR 60 C ) 0.92430 ( PROT TYR 60 O ) 0.92430 ( PROT ALA 61 N ) 0.92430 ( PROT ALA 61 H ) 0.73944 ( PROT ALA 61 CA ) 0.92430 ( PROT ALA 61 CB ) 0.73944 ( PROT ALA 61 C ) 0.92430 ( PROT ALA 61 O ) 0.92430 ( PROT LEU 62 N ) 0.92430 ( PROT LEU 62 H ) 0.73944 ( PROT LEU 62 CA ) 0.92430 ( PROT LEU 62 CB ) 0.73944 ( PROT LEU 62 CG ) 0.73944 ( PROT LEU 62 CD1 ) 0.73944 ( PROT LEU 62 CD2 ) 0.73944 ( PROT LEU 62 C ) 0.92430 ( PROT LEU 62 O ) 0.92430 ( PROT SER 63 N ) 0.92430 ( PROT SER 63 H ) 0.73944 ( PROT SER 63 CA ) 0.92430 ( PROT SER 63 CB ) 0.73944 ( PROT SER 63 OG ) 0.73944 ( PROT SER 63 HG ) 0.73944 ( PROT SER 63 C ) 0.92430 ( PROT SER 63 O ) 0.92430 ( PROT ALA 64 N ) 0.92430 ( PROT ALA 64 H ) 0.73944 ( PROT ALA 64 CA ) 0.92430 ( PROT ALA 64 CB ) 0.73944 ( PROT ALA 64 C ) 0.92430 ( PROT ALA 64 O ) 0.92430 ( PROT SER 65 N ) 0.92430 ( PROT SER 65 H ) 0.73944 ( PROT SER 65 CA ) 0.92430 ( PROT SER 65 CB ) 0.73944 ( PROT SER 65 OG ) 0.73944 ( PROT SER 65 HG ) 0.73944 ( PROT SER 65 C ) 0.92430 ( PROT SER 65 O ) 0.92430 ( PROT PHE 66 N ) 0.92430 ( PROT PHE 66 H ) 0.73944 ( PROT PHE 66 CA ) 0.92430 ( PROT PHE 66 CB ) 0.73944 ( PROT PHE 66 CG ) 0.73944 ( PROT PHE 66 CD1 ) 0.73944 ( PROT PHE 66 CD2 ) 0.73944 ( PROT PHE 66 CE1 ) 0.73944 ( PROT PHE 66 CE2 ) 0.73944 ( PROT PHE 66 CZ ) 0.73944 ( PROT PHE 66 C ) 0.92430 ( PROT PHE 66 O ) 0.92430 ( PROT GLU 67 N ) 0.92430 ( PROT GLU 67 H ) 0.73944 ( PROT GLU 67 CA ) 0.92430 ( PROT GLU 67 CB ) 0.73944 ( PROT GLU 67 CG ) 0.73944 ( PROT GLU 67 CD ) 0.73944 ( PROT GLU 67 OE1 ) 0.73944 ( PROT GLU 67 OE2 ) 0.73944 ( PROT GLU 67 C ) 0.92430 ( PROT GLU 67 O ) 0.92430 ( PROT PRO 68 N ) 0.92430 ( PROT PRO 68 CD ) 0.73944 ( PROT PRO 68 CA ) 0.92430 ( PROT PRO 68 CB ) 0.73944 ( PROT PRO 68 CG ) 0.73944 ( PROT PRO 68 C ) 0.92430 ( PROT PRO 68 O ) 0.92430 ( PROT PHE 69 N ) 0.92430 ( PROT PHE 69 H ) 0.73944 ( PROT PHE 69 CA ) 0.92430 ( PROT PHE 69 CB ) 0.73944 ( PROT PHE 69 CG ) 0.73944 ( PROT PHE 69 CD1 ) 0.73944 ( PROT PHE 69 CD2 ) 0.73944 ( PROT PHE 69 CE1 ) 0.73944 ( PROT PHE 69 CE2 ) 0.73944 ( PROT PHE 69 CZ ) 0.73944 ( PROT PHE 69 C ) 0.92430 ( PROT PHE 69 O ) 0.92430 ( PROT SER 70 N ) 0.92430 ( PROT SER 70 H ) 0.73944 ( PROT SER 70 CA ) 0.92430 ( PROT SER 70 CB ) 0.73944 ( PROT SER 70 OG ) 0.73944 ( PROT SER 70 HG ) 0.73944 ( PROT SER 70 C ) 0.92430 ( PROT SER 70 O ) 0.92430 ( PROT ASN 71 N ) 0.92430 ( PROT ASN 71 H ) 0.73944 ( PROT ASN 71 CA ) 0.92430 ( PROT ASN 71 CB ) 0.73944 ( PROT ASN 71 CG ) 0.73944 ( PROT ASN 71 OD1 ) 0.73944 ( PROT ASN 71 ND2 ) 0.73944 ( PROT ASN 71 HD21 ) 0.73944 ( PROT ASN 71 HD22 ) 0.73944 ( PROT ASN 71 C ) 0.92430 ( PROT ASN 71 O ) 0.92430 ( PROT LYS 72 N ) 0.92430 ( PROT LYS 72 H ) 0.73944 ( PROT LYS 72 CA ) 0.92430 ( PROT LYS 72 CB ) 0.73944 ( PROT LYS 72 CG ) 0.73944 ( PROT LYS 72 CD ) 0.73944 ( PROT LYS 72 CE ) 0.73944 ( PROT LYS 72 NZ ) 0.73944 ( PROT LYS 72 HZ1 ) 0.73944 ( PROT LYS 72 HZ2 ) 0.73944 ( PROT LYS 72 HZ3 ) 0.73944 ( PROT LYS 72 C ) 0.92430 ( PROT LYS 72 O ) 0.92430 ( PROT GLY 73 N ) 0.92430 ( PROT GLY 73 H ) 0.73944 ( PROT GLY 73 CA ) 0.92430 ( PROT GLY 73 C ) 0.92430 ( PROT GLY 73 O ) 0.92430 ( PROT GLN 74 N ) 0.92430 ( PROT GLN 74 H ) 0.73944 ( PROT GLN 74 CA ) 0.92430 ( PROT GLN 74 CB ) 0.73944 ( PROT GLN 74 CG ) 0.73944 ( PROT GLN 74 CD ) 0.73944 ( PROT GLN 74 OE1 ) 0.73944 ( PROT GLN 74 NE2 ) 0.73944 ( PROT GLN 74 HE21 ) 0.73944 ( PROT GLN 74 HE22 ) 0.73944 ( PROT GLN 74 C ) 0.92430 ( PROT GLN 74 O ) 0.92430 ( PROT THR 75 N ) 0.92430 ( PROT THR 75 H ) 0.73944 ( PROT THR 75 CA ) 0.92430 ( PROT THR 75 CB ) 0.73944 ( PROT THR 75 OG1 ) 0.73944 ( PROT THR 75 HG1 ) 0.73944 ( PROT THR 75 CG2 ) 0.73944 ( PROT THR 75 C ) 0.92430 ( PROT THR 75 O ) 0.92430 ( PROT LEU 76 N ) 0.92430 ( PROT LEU 76 H ) 0.73944 ( PROT LEU 76 CA ) 0.92430 ( PROT LEU 76 CB ) 0.73944 ( PROT LEU 76 CG ) 0.73944 ( PROT LEU 76 CD1 ) 0.73944 ( PROT LEU 76 CD2 ) 0.73944 ( PROT LEU 76 C ) 0.92430 ( PROT LEU 76 O ) 0.92430 ( PROT VAL 77 N ) 0.92430 ( PROT VAL 77 H ) 0.73944 ( PROT VAL 77 CA ) 0.92430 ( PROT VAL 77 CB ) 0.73944 ( PROT VAL 77 CG1 ) 0.73944 ( PROT VAL 77 CG2 ) 0.73944 ( PROT VAL 77 C ) 0.92430 ( PROT VAL 77 O ) 0.92430 ( PROT VAL 78 N ) 0.92430 ( PROT VAL 78 H ) 0.73944 ( PROT VAL 78 CA ) 0.92430 ( PROT VAL 78 CB ) 0.73944 ( PROT VAL 78 CG1 ) 0.73944 ( PROT VAL 78 CG2 ) 0.73944 ( PROT VAL 78 C ) 0.92430 ( PROT VAL 78 O ) 0.92430 ( PROT GLN 79 N ) 0.92430 ( PROT GLN 79 H ) 0.73944 ( PROT GLN 79 CA ) 0.92430 ( PROT GLN 79 CB ) 0.73944 ( PROT GLN 79 CG ) 0.73944 ( PROT GLN 79 CD ) 0.73944 ( PROT GLN 79 OE1 ) 0.73944 ( PROT GLN 79 NE2 ) 0.73944 ( PROT GLN 79 HE21 ) 0.73944 ( PROT GLN 79 HE22 ) 0.73944 ( PROT GLN 79 C ) 0.92430 ( PROT GLN 79 O ) 0.92430 ( PROT PHE 80 N ) 0.92430 ( PROT PHE 80 H ) 0.73944 ( PROT PHE 80 CA ) 0.92430 ( PROT PHE 80 CB ) 0.73944 ( PROT PHE 80 CG ) 0.73944 ( PROT PHE 80 CD1 ) 0.73944 ( PROT PHE 80 CD2 ) 0.73944 ( PROT PHE 80 CE1 ) 0.73944 ( PROT PHE 80 CE2 ) 0.73944 ( PROT PHE 80 CZ ) 0.73944 ( PROT PHE 80 C ) 0.92430 ( PROT PHE 80 O ) 0.92430 ( PROT THR 81 N ) 0.92430 ( PROT THR 81 H ) 0.73944 ( PROT THR 81 CA ) 0.92430 ( PROT THR 81 CB ) 0.73944 ( PROT THR 81 OG1 ) 0.73944 ( PROT THR 81 HG1 ) 0.73944 ( PROT THR 81 CG2 ) 0.73944 ( PROT THR 81 C ) 0.92430 ( PROT THR 81 O ) 0.92430 ( PROT VAL 82 N ) 0.92430 ( PROT VAL 82 H ) 0.73944 ( PROT VAL 82 CA ) 0.92430 ( PROT VAL 82 CB ) 0.73944 ( PROT VAL 82 CG1 ) 0.73944 ( PROT VAL 82 CG2 ) 0.73944 ( PROT VAL 82 C ) 0.92430 ( PROT VAL 82 O ) 0.92430 ( PROT LYS 83 N ) 0.92430 ( PROT LYS 83 H ) 0.73944 ( PROT LYS 83 CA ) 0.92430 ( PROT LYS 83 CB ) 0.73944 ( PROT LYS 83 CG ) 0.73944 ( PROT LYS 83 CD ) 0.73944 ( PROT LYS 83 CE ) 0.73944 ( PROT LYS 83 NZ ) 0.73944 ( PROT LYS 83 HZ1 ) 0.73944 ( PROT LYS 83 HZ2 ) 0.73944 ( PROT LYS 83 HZ3 ) 0.73944 ( PROT LYS 83 C ) 0.92430 ( PROT LYS 83 O ) 0.92430 ( PROT HIS 84 N ) 0.92430 ( PROT HIS 84 H ) 0.73944 ( PROT HIS 84 CA ) 0.92430 ( PROT HIS 84 CB ) 0.73944 ( PROT HIS 84 CG ) 0.73944 ( PROT HIS 84 ND1 ) 0.73944 ( PROT HIS 84 HD1 ) 0.73944 ( PROT HIS 84 CD2 ) 0.73944 ( PROT HIS 84 NE2 ) 0.73944 ( PROT HIS 84 CE1 ) 0.73944 ( PROT HIS 84 C ) 0.92430 ( PROT HIS 84 O ) 0.92430 ( PROT GLU 85 N ) 0.92430 ( PROT GLU 85 H ) 0.73944 ( PROT GLU 85 CA ) 0.92430 ( PROT GLU 85 CB ) 0.73944 ( PROT GLU 85 CG ) 0.73944 ( PROT GLU 85 CD ) 0.73944 ( PROT GLU 85 OE1 ) 0.73944 ( PROT GLU 85 OE2 ) 0.73944 ( PROT GLU 85 C ) 0.92430 ( PROT GLU 85 O ) 0.92430 ( PROT GLN 86 N ) 0.92430 ( PROT GLN 86 H ) 0.73944 ( PROT GLN 86 CA ) 0.92430 ( PROT GLN 86 CB ) 0.73944 ( PROT GLN 86 CG ) 0.73944 ( PROT GLN 86 CD ) 0.73944 ( PROT GLN 86 OE1 ) 0.73944 ( PROT GLN 86 NE2 ) 0.73944 ( PROT GLN 86 HE21 ) 0.73944 ( PROT GLN 86 HE22 ) 0.73944 ( PROT GLN 86 C ) 0.92430 ( PROT GLN 86 O ) 0.92430 ( PROT ASN 87 N ) 0.92430 ( PROT ASN 87 H ) 0.73944 ( PROT ASN 87 CA ) 0.92430 ( PROT ASN 87 CB ) 0.73944 ( PROT ASN 87 CG ) 0.73944 ( PROT ASN 87 OD1 ) 0.73944 ( PROT ASN 87 ND2 ) 0.73944 ( PROT ASN 87 HD21 ) 0.73944 ( PROT ASN 87 HD22 ) 0.73944 ( PROT ASN 87 C ) 0.92430 ( PROT ASN 87 O ) 0.92430 ( PROT ILE 88 N ) 0.92430 ( PROT ILE 88 H ) 0.73944 ( PROT ILE 88 CA ) 0.92430 ( PROT ILE 88 CB ) 0.73944 ( PROT ILE 88 CG2 ) 0.73944 ( PROT ILE 88 CG1 ) 0.73944 ( PROT ILE 88 CD ) 0.73944 ( PROT ILE 88 C ) 0.92430 ( PROT ILE 88 O ) 0.92430 ( PROT ASP 89 N ) 0.92430 ( PROT ASP 89 H ) 0.73944 ( PROT ASP 89 CA ) 0.92430 ( PROT ASP 89 CB ) 0.73944 ( PROT ASP 89 CG ) 0.73944 ( PROT ASP 89 OD1 ) 0.73944 ( PROT ASP 89 OD2 ) 0.73944 ( PROT ASP 89 C ) 0.92430 ( PROT ASP 89 O ) 0.92430 ( PROT CYS 90 N ) 0.92430 ( PROT CYS 90 H ) 0.73944 ( PROT CYS 90 CA ) 0.92430 ( PROT CYS 90 CB ) 0.73944 ( PROT CYS 90 SG ) 0.73944 ( PROT CYS 90 C ) 0.92430 ( PROT CYS 90 O ) 0.92430 ( PROT GLY 91 N ) 0.92430 ( PROT GLY 91 H ) 0.73944 ( PROT GLY 91 CA ) 0.92430 ( PROT GLY 91 C ) 0.92430 ( PROT GLY 91 O ) 0.92430 ( PROT GLY 92 N ) 0.92430 ( PROT GLY 92 H ) 0.73944 ( PROT GLY 92 CA ) 0.92430 ( PROT GLY 92 C ) 0.92430 ( PROT GLY 92 O ) 0.92430 ( PROT GLY 93 N ) 0.92430 ( PROT GLY 93 H ) 0.73944 ( PROT GLY 93 CA ) 0.92430 ( PROT GLY 93 C ) 0.92430 ( PROT GLY 93 O ) 0.92430 ( PROT TYR 94 N ) 0.92430 ( PROT TYR 94 H ) 0.73944 ( PROT TYR 94 CA ) 0.92430 ( PROT TYR 94 CB ) 0.73944 ( PROT TYR 94 CG ) 0.73944 ( PROT TYR 94 CD1 ) 0.73944 ( PROT TYR 94 CE1 ) 0.73944 ( PROT TYR 94 CD2 ) 0.73944 ( PROT TYR 94 CE2 ) 0.73944 ( PROT TYR 94 CZ ) 0.73944 ( PROT TYR 94 OH ) 0.73944 ( PROT TYR 94 HH ) 0.73944 ( PROT TYR 94 C ) 0.92430 ( PROT TYR 94 O ) 0.92430 ( PROT VAL 95 N ) 0.92430 ( PROT VAL 95 H ) 0.73944 ( PROT VAL 95 CA ) 0.92430 ( PROT VAL 95 CB ) 0.73944 ( PROT VAL 95 CG1 ) 0.73944 ( PROT VAL 95 CG2 ) 0.73944 ( PROT VAL 95 C ) 0.92430 ( PROT VAL 95 O ) 0.92430 ( PROT LYS 96 N ) 0.92430 ( PROT LYS 96 H ) 0.73944 ( PROT LYS 96 CA ) 0.92430 ( PROT LYS 96 CB ) 0.73944 ( PROT LYS 96 CG ) 0.73944 ( PROT LYS 96 CD ) 0.73944 ( PROT LYS 96 CE ) 0.73944 ( PROT LYS 96 NZ ) 0.73944 ( PROT LYS 96 HZ1 ) 0.73944 ( PROT LYS 96 HZ2 ) 0.73944 ( PROT LYS 96 HZ3 ) 0.73944 ( PROT LYS 96 C ) 0.92430 ( PROT LYS 96 O ) 0.92430 ( PROT LEU 97 N ) 0.92430 ( PROT LEU 97 H ) 0.73944 ( PROT LEU 97 CA ) 0.92430 ( PROT LEU 97 CB ) 0.73944 ( PROT LEU 97 CG ) 0.73944 ( PROT LEU 97 CD1 ) 0.73944 ( PROT LEU 97 CD2 ) 0.73944 ( PROT LEU 97 C ) 0.92430 ( PROT LEU 97 O ) 0.92430 ( PROT PHE 98 N ) 0.92430 ( PROT PHE 98 H ) 0.73944 ( PROT PHE 98 CA ) 0.92430 ( PROT PHE 98 CB ) 0.73944 ( PROT PHE 98 CG ) 0.73944 ( PROT PHE 98 CD1 ) 0.73944 ( PROT PHE 98 CD2 ) 0.73944 ( PROT PHE 98 CE1 ) 0.73944 ( PROT PHE 98 CE2 ) 0.73944 ( PROT PHE 98 CZ ) 0.73944 ( PROT PHE 98 C ) 0.92430 ( PROT PHE 98 O ) 0.92430 ( PROT PRO 99 N ) 0.92430 ( PROT PRO 99 CD ) 0.73944 ( PROT PRO 99 CA ) 0.92430 ( PROT PRO 99 CB ) 0.73944 ( PROT PRO 99 CG ) 0.73944 ( PROT PRO 99 C ) 0.92430 ( PROT PRO 99 O ) 0.92430 ( PROT ASN 100 N ) 0.92430 ( PROT ASN 100 H ) 0.73944 ( PROT ASN 100 CA ) 0.92430 ( PROT ASN 100 CB ) 0.73944 ( PROT ASN 100 CG ) 0.73944 ( PROT ASN 100 OD1 ) 0.73944 ( PROT ASN 100 ND2 ) 0.73944 ( PROT ASN 100 HD21 ) 0.73944 ( PROT ASN 100 HD22 ) 0.73944 ( PROT ASN 100 C ) 0.92430 ( PROT ASN 100 O ) 0.92430 ( PROT SER 101 N ) 0.92430 ( PROT SER 101 H ) 0.73944 ( PROT SER 101 CA ) 0.92430 ( PROT SER 101 CB ) 0.73944 ( PROT SER 101 OG ) 0.73944 ( PROT SER 101 HG ) 0.73944 ( PROT SER 101 C ) 0.92430 ( PROT SER 101 O ) 0.92430 ( PROT LEU 102 N ) 0.92430 ( PROT LEU 102 H ) 0.73944 ( PROT LEU 102 CA ) 0.92430 ( PROT LEU 102 CB ) 0.73944 ( PROT LEU 102 CG ) 0.73944 ( PROT LEU 102 CD1 ) 0.73944 ( PROT LEU 102 CD2 ) 0.73944 ( PROT LEU 102 C ) 0.92430 ( PROT LEU 102 O ) 0.92430 ( PROT ASP 103 N ) 0.92430 ( PROT ASP 103 H ) 0.73944 ( PROT ASP 103 CA ) 0.92430 ( PROT ASP 103 CB ) 0.73944 ( PROT ASP 103 CG ) 0.73944 ( PROT ASP 103 OD1 ) 0.73944 ( PROT ASP 103 OD2 ) 0.73944 ( PROT ASP 103 C ) 0.92430 ( PROT ASP 103 O ) 0.92430 ( PROT GLN 104 N ) 0.92430 ( PROT GLN 104 H ) 0.73944 ( PROT GLN 104 CA ) 0.92430 ( PROT GLN 104 CB ) 0.73944 ( PROT GLN 104 CG ) 0.73944 ( PROT GLN 104 CD ) 0.73944 ( PROT GLN 104 OE1 ) 0.73944 ( PROT GLN 104 NE2 ) 0.73944 ( PROT GLN 104 HE21 ) 0.73944 ( PROT GLN 104 HE22 ) 0.73944 ( PROT GLN 104 C ) 0.92430 ( PROT GLN 104 O ) 0.92430 ( PROT THR 105 N ) 0.92430 ( PROT THR 105 H ) 0.73944 ( PROT THR 105 CA ) 0.92430 ( PROT THR 105 CB ) 0.73944 ( PROT THR 105 OG1 ) 0.73944 ( PROT THR 105 HG1 ) 0.73944 ( PROT THR 105 CG2 ) 0.73944 ( PROT THR 105 C ) 0.92430 ( PROT THR 105 O ) 0.92430 ( PROT ASP 106 N ) 0.92430 ( PROT ASP 106 H ) 0.73944 ( PROT ASP 106 CA ) 0.92430 ( PROT ASP 106 CB ) 0.73944 ( PROT ASP 106 CG ) 0.73944 ( PROT ASP 106 OD1 ) 0.73944 ( PROT ASP 106 OD2 ) 0.73944 ( PROT ASP 106 C ) 0.92430 ( PROT ASP 106 O ) 0.92430 ( PROT MET 107 N ) 0.92430 ( PROT MET 107 H ) 0.73944 ( PROT MET 107 CA ) 0.92430 ( PROT MET 107 CB ) 0.73944 ( PROT MET 107 CG ) 0.73944 ( PROT MET 107 SD ) 0.73944 ( PROT MET 107 CE ) 0.73944 ( PROT MET 107 C ) 0.92430 ( PROT MET 107 O ) 0.92430 ( PROT HIS 108 N ) 0.92430 ( PROT HIS 108 H ) 0.73944 ( PROT HIS 108 CA ) 0.92430 ( PROT HIS 108 CB ) 0.73944 ( PROT HIS 108 CG ) 0.73944 ( PROT HIS 108 ND1 ) 0.73944 ( PROT HIS 108 HD1 ) 0.73944 ( PROT HIS 108 CD2 ) 0.73944 ( PROT HIS 108 NE2 ) 0.73944 ( PROT HIS 108 CE1 ) 0.73944 ( PROT HIS 108 C ) 0.92430 ( PROT HIS 108 O ) 0.92430 ( PROT GLY 109 N ) 0.92430 ( PROT GLY 109 H ) 0.73944 ( PROT GLY 109 CA ) 0.92430 ( PROT GLY 109 C ) 0.92430 ( PROT GLY 109 O ) 0.92430 ( PROT ASP 110 N ) 0.92430 ( PROT ASP 110 H ) 0.73944 ( PROT ASP 110 CA ) 0.92430 ( PROT ASP 110 CB ) 0.73944 ( PROT ASP 110 CG ) 0.73944 ( PROT ASP 110 OD1 ) 0.73944 ( PROT ASP 110 OD2 ) 0.73944 ( PROT ASP 110 C ) 0.92430 ( PROT ASP 110 O ) 0.92430 ( PROT SER 111 N ) 0.92430 ( PROT SER 111 H ) 0.73944 ( PROT SER 111 CA ) 0.92430 ( PROT SER 111 CB ) 0.73944 ( PROT SER 111 OG ) 0.73944 ( PROT SER 111 HG ) 0.73944 ( PROT SER 111 C ) 0.92430 ( PROT SER 111 O ) 0.92430 ( PROT GLU 112 N ) 0.92430 ( PROT GLU 112 H ) 0.73944 ( PROT GLU 112 CA ) 0.92430 ( PROT GLU 112 CB ) 0.73944 ( PROT GLU 112 CG ) 0.73944 ( PROT GLU 112 CD ) 0.73944 ( PROT GLU 112 OE1 ) 0.73944 ( PROT GLU 112 OE2 ) 0.73944 ( PROT GLU 112 C ) 0.92430 ( PROT GLU 112 O ) 0.92430 ( PROT TYR 113 N ) 0.92430 ( PROT TYR 113 H ) 0.73944 ( PROT TYR 113 CA ) 0.92430 ( PROT TYR 113 CB ) 0.73944 ( PROT TYR 113 CG ) 0.73944 ( PROT TYR 113 CD1 ) 0.73944 ( PROT TYR 113 CE1 ) 0.73944 ( PROT TYR 113 CD2 ) 0.73944 ( PROT TYR 113 CE2 ) 0.73944 ( PROT TYR 113 CZ ) 0.73944 ( PROT TYR 113 OH ) 0.73944 ( PROT TYR 113 HH ) 0.73944 ( PROT TYR 113 C ) 0.92430 ( PROT TYR 113 O ) 0.92430 ( PROT ASN 114 N ) 0.92430 ( PROT ASN 114 H ) 0.73944 ( PROT ASN 114 CA ) 0.92430 ( PROT ASN 114 CB ) 0.73944 ( PROT ASN 114 CG ) 0.73944 ( PROT ASN 114 OD1 ) 0.73944 ( PROT ASN 114 ND2 ) 0.73944 ( PROT ASN 114 HD21 ) 0.73944 ( PROT ASN 114 HD22 ) 0.73944 ( PROT ASN 114 C ) 0.92430 ( PROT ASN 114 O ) 0.92430 ( PROT ILE 115 N ) 0.92430 ( PROT ILE 115 H ) 0.73944 ( PROT ILE 115 CA ) 0.92430 ( PROT ILE 115 CB ) 0.73944 ( PROT ILE 115 CG2 ) 0.73944 ( PROT ILE 115 CG1 ) 0.73944 ( PROT ILE 115 CD ) 0.73944 ( PROT ILE 115 C ) 0.92430 ( PROT ILE 115 O ) 0.92430 ( PROT MET 116 N ) 0.92430 ( PROT MET 116 H ) 0.73944 ( PROT MET 116 CA ) 0.92430 ( PROT MET 116 CB ) 0.73944 ( PROT MET 116 CG ) 0.73944 ( PROT MET 116 SD ) 0.73944 ( PROT MET 116 CE ) 0.73944 ( PROT MET 116 C ) 0.92430 ( PROT MET 116 O ) 0.92430 ( PROT PHE 117 N ) 0.92430 ( PROT PHE 117 H ) 0.73944 ( PROT PHE 117 CA ) 0.92430 ( PROT PHE 117 CB ) 0.73944 ( PROT PHE 117 CG ) 0.73944 ( PROT PHE 117 CD1 ) 0.73944 ( PROT PHE 117 CD2 ) 0.73944 ( PROT PHE 117 CE1 ) 0.73944 ( PROT PHE 117 CE2 ) 0.73944 ( PROT PHE 117 CZ ) 0.73944 ( PROT PHE 117 C ) 0.92430 ( PROT PHE 117 O ) 0.92430 ( PROT GLY 118 N ) 0.92430 ( PROT GLY 118 H ) 0.73944 ( PROT GLY 118 CA ) 0.92430 ( PROT GLY 118 C ) 0.92430 ( PROT GLY 118 O ) 0.92430 ( PROT PRO 119 N ) 0.92430 ( PROT PRO 119 CD ) 0.73944 ( PROT PRO 119 CA ) 0.92430 ( PROT PRO 119 CB ) 0.73944 ( PROT PRO 119 CG ) 0.73944 ( PROT PRO 119 C ) 0.92430 ( PROT PRO 119 O ) 0.92430 ( PROT ASP 120 N ) 0.92430 ( PROT ASP 120 H ) 0.73944 ( PROT ASP 120 CA ) 0.92430 ( PROT ASP 120 CB ) 0.73944 ( PROT ASP 120 CG ) 0.73944 ( PROT ASP 120 OD1 ) 0.73944 ( PROT ASP 120 OD2 ) 0.73944 ( PROT ASP 120 C ) 0.92430 ( PROT ASP 120 O ) 0.92430 ( PROT ILE 121 N ) 0.92430 ( PROT ILE 121 H ) 0.73944 ( PROT ILE 121 CA ) 0.92430 ( PROT ILE 121 CB ) 0.73944 ( PROT ILE 121 CG2 ) 0.73944 ( PROT ILE 121 CG1 ) 0.73944 ( PROT ILE 121 CD ) 0.73944 ( PROT ILE 121 C ) 0.92430 ( PROT ILE 121 O ) 0.92430 ( PROT CYS 122 N ) 0.92430 ( PROT CYS 122 H ) 0.73944 ( PROT CYS 122 CA ) 0.92430 ( PROT CYS 122 CB ) 0.73944 ( PROT CYS 122 SG ) 0.73944 ( PROT CYS 122 C ) 0.92430 ( PROT CYS 122 O ) 0.92430 ( PROT GLY 123 N ) 0.92430 ( PROT GLY 123 H ) 0.73944 ( PROT GLY 123 CA ) 0.92430 ( PROT GLY 123 C ) 0.92430 ( PROT GLY 123 O ) 0.92430 ( PROT PRO 124 N ) 0.92430 ( PROT PRO 124 CD ) 0.73944 ( PROT PRO 124 CA ) 0.92430 ( PROT PRO 124 CB ) 0.73944 ( PROT PRO 124 CG ) 0.73944 ( PROT PRO 124 C ) 0.92430 ( PROT PRO 124 O ) 0.92430 ( PROT GLY 125 N ) 0.92430 ( PROT GLY 125 H ) 0.73944 ( PROT GLY 125 CA ) 0.92430 ( PROT GLY 125 C ) 0.92430 ( PROT GLY 125 O ) 0.92430 ( PROT THR 126 N ) 0.92430 ( PROT THR 126 H ) 0.73944 ( PROT THR 126 CA ) 0.92430 ( PROT THR 126 CB ) 0.73944 ( PROT THR 126 OG1 ) 0.73944 ( PROT THR 126 HG1 ) 0.73944 ( PROT THR 126 CG2 ) 0.73944 ( PROT THR 126 C ) 0.92430 ( PROT THR 126 O ) 0.92430 ( PROT LYS 127 N ) 0.92430 ( PROT LYS 127 H ) 0.73944 ( PROT LYS 127 CA ) 0.92430 ( PROT LYS 127 CB ) 0.73944 ( PROT LYS 127 CG ) 0.73944 ( PROT LYS 127 CD ) 0.73944 ( PROT LYS 127 CE ) 0.73944 ( PROT LYS 127 NZ ) 0.73944 ( PROT LYS 127 HZ1 ) 0.73944 ( PROT LYS 127 HZ2 ) 0.73944 ( PROT LYS 127 HZ3 ) 0.73944 ( PROT LYS 127 C ) 0.92430 ( PROT LYS 127 O ) 0.92430 ( PROT LYS 128 N ) 0.92430 ( PROT LYS 128 H ) 0.73944 ( PROT LYS 128 CA ) 0.92430 ( PROT LYS 128 CB ) 0.73944 ( PROT LYS 128 CG ) 0.73944 ( PROT LYS 128 CD ) 0.73944 ( PROT LYS 128 CE ) 0.73944 ( PROT LYS 128 NZ ) 0.73944 ( PROT LYS 128 HZ1 ) 0.73944 ( PROT LYS 128 HZ2 ) 0.73944 ( PROT LYS 128 HZ3 ) 0.73944 ( PROT LYS 128 C ) 0.92430 ( PROT LYS 128 O ) 0.92430 ( PROT VAL 129 N ) 0.92430 ( PROT VAL 129 H ) 0.73944 ( PROT VAL 129 CA ) 0.92430 ( PROT VAL 129 CB ) 0.73944 ( PROT VAL 129 CG1 ) 0.73944 ( PROT VAL 129 CG2 ) 0.73944 ( PROT VAL 129 C ) 0.92430 ( PROT VAL 129 O ) 0.92430 ( PROT HIS 130 N ) 0.92430 ( PROT HIS 130 H ) 0.73944 ( PROT HIS 130 CA ) 0.92430 ( PROT HIS 130 CB ) 0.73944 ( PROT HIS 130 CG ) 0.73944 ( PROT HIS 130 ND1 ) 0.73944 ( PROT HIS 130 HD1 ) 0.73944 ( PROT HIS 130 CD2 ) 0.73944 ( PROT HIS 130 NE2 ) 0.73944 ( PROT HIS 130 CE1 ) 0.73944 ( PROT HIS 130 C ) 0.92430 ( PROT HIS 130 O ) 0.92430 ( PROT VAL 131 N ) 0.92430 ( PROT VAL 131 H ) 0.73944 ( PROT VAL 131 CA ) 0.92430 ( PROT VAL 131 CB ) 0.73944 ( PROT VAL 131 CG1 ) 0.73944 ( PROT VAL 131 CG2 ) 0.73944 ( PROT VAL 131 C ) 0.92430 ( PROT VAL 131 O ) 0.92430 ( PROT ILE 132 N ) 0.92430 ( PROT ILE 132 H ) 0.73944 ( PROT ILE 132 CA ) 0.92430 ( PROT ILE 132 CB ) 0.73944 ( PROT ILE 132 CG2 ) 0.73944 ( PROT ILE 132 CG1 ) 0.73944 ( PROT ILE 132 CD ) 0.73944 ( PROT ILE 132 C ) 0.92430 ( PROT ILE 132 O ) 0.92430 ( PROT PHE 133 N ) 0.92430 ( PROT PHE 133 H ) 0.73944 ( PROT PHE 133 CA ) 0.92430 ( PROT PHE 133 CB ) 0.73944 ( PROT PHE 133 CG ) 0.73944 ( PROT PHE 133 CD1 ) 0.73944 ( PROT PHE 133 CD2 ) 0.73944 ( PROT PHE 133 CE1 ) 0.73944 ( PROT PHE 133 CE2 ) 0.73944 ( PROT PHE 133 CZ ) 0.73944 ( PROT PHE 133 C ) 0.92430 ( PROT PHE 133 O ) 0.92430 ( PROT ASN 134 N ) 0.92430 ( PROT ASN 134 H ) 0.73944 ( PROT ASN 134 CA ) 0.92430 ( PROT ASN 134 CB ) 0.73944 ( PROT ASN 134 CG ) 0.73944 ( PROT ASN 134 OD1 ) 0.73944 ( PROT ASN 134 ND2 ) 0.73944 ( PROT ASN 134 HD21 ) 0.73944 ( PROT ASN 134 HD22 ) 0.73944 ( PROT ASN 134 C ) 0.92430 ( PROT ASN 134 O ) 0.92430 ( PROT TYR 135 N ) 0.92430 ( PROT TYR 135 H ) 0.73944 ( PROT TYR 135 CA ) 0.92430 ( PROT TYR 135 CB ) 0.73944 ( PROT TYR 135 CG ) 0.73944 ( PROT TYR 135 CD1 ) 0.73944 ( PROT TYR 135 CE1 ) 0.73944 ( PROT TYR 135 CD2 ) 0.73944 ( PROT TYR 135 CE2 ) 0.73944 ( PROT TYR 135 CZ ) 0.73944 ( PROT TYR 135 OH ) 0.73944 ( PROT TYR 135 HH ) 0.73944 ( PROT TYR 135 C ) 0.92430 ( PROT TYR 135 O ) 0.92430 ( PROT LYS 136 N ) 0.92430 ( PROT LYS 136 H ) 0.73944 ( PROT LYS 136 CA ) 0.92430 ( PROT LYS 136 CB ) 0.73944 ( PROT LYS 136 CG ) 0.73944 ( PROT LYS 136 CD ) 0.73944 ( PROT LYS 136 CE ) 0.73944 ( PROT LYS 136 NZ ) 0.73944 ( PROT LYS 136 HZ1 ) 0.73944 ( PROT LYS 136 HZ2 ) 0.73944 ( PROT LYS 136 HZ3 ) 0.73944 ( PROT LYS 136 C ) 0.92430 ( PROT LYS 136 O ) 0.92430 ( PROT GLY 137 N ) 0.92430 ( PROT GLY 137 H ) 0.73944 ( PROT GLY 137 CA ) 0.92430 ( PROT GLY 137 C ) 0.92430 ( PROT GLY 137 O ) 0.92430 ( PROT LYS 138 N ) 0.92430 ( PROT LYS 138 H ) 0.73944 ( PROT LYS 138 CA ) 0.92430 ( PROT LYS 138 CB ) 0.73944 ( PROT LYS 138 CG ) 0.73944 ( PROT LYS 138 CD ) 0.73944 ( PROT LYS 138 CE ) 0.73944 ( PROT LYS 138 NZ ) 0.73944 ( PROT LYS 138 HZ1 ) 0.73944 ( PROT LYS 138 HZ2 ) 0.73944 ( PROT LYS 138 HZ3 ) 0.73944 ( PROT LYS 138 C ) 0.92430 ( PROT LYS 138 O ) 0.92430 ( PROT ASN 139 N ) 0.92430 ( PROT ASN 139 H ) 0.73944 ( PROT ASN 139 CA ) 0.92430 ( PROT ASN 139 CB ) 0.73944 ( PROT ASN 139 CG ) 0.73944 ( PROT ASN 139 OD1 ) 0.73944 ( PROT ASN 139 ND2 ) 0.73944 ( PROT ASN 139 HD21 ) 0.73944 ( PROT ASN 139 HD22 ) 0.73944 ( PROT ASN 139 C ) 0.92430 ( PROT ASN 139 O ) 0.92430 ( PROT VAL 140 N ) 0.92430 ( PROT VAL 140 H ) 0.73944 ( PROT VAL 140 CA ) 0.92430 ( PROT VAL 140 CB ) 0.73944 ( PROT VAL 140 CG1 ) 0.73944 ( PROT VAL 140 CG2 ) 0.73944 ( PROT VAL 140 C ) 0.92430 ( PROT VAL 140 O ) 0.92430 ( PROT LEU 141 N ) 0.92430 ( PROT LEU 141 H ) 0.73944 ( PROT LEU 141 CA ) 0.92430 ( PROT LEU 141 CB ) 0.73944 ( PROT LEU 141 CG ) 0.73944 ( PROT LEU 141 CD1 ) 0.73944 ( PROT LEU 141 CD2 ) 0.73944 ( PROT LEU 141 C ) 0.92430 ( PROT LEU 141 O ) 0.92430 ( PROT ILE 142 N ) 0.92430 ( PROT ILE 142 H ) 0.73944 ( PROT ILE 142 CA ) 0.92430 ( PROT ILE 142 CB ) 0.73944 ( PROT ILE 142 CG2 ) 0.73944 ( PROT ILE 142 CG1 ) 0.73944 ( PROT ILE 142 CD ) 0.73944 ( PROT ILE 142 C ) 0.92430 ( PROT ILE 142 O ) 0.92430 ( PROT ASN 143 N ) 0.92430 ( PROT ASN 143 H ) 0.73944 ( PROT ASN 143 CA ) 0.92430 ( PROT ASN 143 CB ) 0.73944 ( PROT ASN 143 CG ) 0.73944 ( PROT ASN 143 OD1 ) 0.73944 ( PROT ASN 143 ND2 ) 0.73944 ( PROT ASN 143 HD21 ) 0.73944 ( PROT ASN 143 HD22 ) 0.73944 ( PROT ASN 143 C ) 0.92430 ( PROT ASN 143 O ) 0.92430 ( PROT LYS 144 N ) 0.92430 ( PROT LYS 144 H ) 0.73944 ( PROT LYS 144 CA ) 0.92430 ( PROT LYS 144 CB ) 0.73944 ( PROT LYS 144 CG ) 0.73944 ( PROT LYS 144 CD ) 0.73944 ( PROT LYS 144 CE ) 0.73944 ( PROT LYS 144 NZ ) 0.73944 ( PROT LYS 144 HZ1 ) 0.73944 ( PROT LYS 144 HZ2 ) 0.73944 ( PROT LYS 144 HZ3 ) 0.73944 ( PROT LYS 144 C ) 0.92430 ( PROT LYS 144 O ) 0.92430 ( PROT ASP 145 N ) 0.92430 ( PROT ASP 145 H ) 0.73944 ( PROT ASP 145 CA ) 0.92430 ( PROT ASP 145 CB ) 0.73944 ( PROT ASP 145 CG ) 0.73944 ( PROT ASP 145 OD1 ) 0.73944 ( PROT ASP 145 OD2 ) 0.73944 ( PROT ASP 145 C ) 0.92430 ( PROT ASP 145 O ) 0.92430 ( PROT ILE 146 N ) 0.92430 ( PROT ILE 146 H ) 0.73944 ( PROT ILE 146 CA ) 0.92430 ( PROT ILE 146 CB ) 0.73944 ( PROT ILE 146 CG2 ) 0.73944 ( PROT ILE 146 CG1 ) 0.73944 ( PROT ILE 146 CD ) 0.73944 ( PROT ILE 146 C ) 0.92430 ( PROT ILE 146 O ) 0.92430 ( PROT ARG 147 N ) 0.92430 ( PROT ARG 147 H ) 0.73944 ( PROT ARG 147 CA ) 0.92430 ( PROT ARG 147 CB ) 0.73944 ( PROT ARG 147 CG ) 0.73944 ( PROT ARG 147 CD ) 0.73944 ( PROT ARG 147 NE ) 0.73944 ( PROT ARG 147 HE ) 0.73944 ( PROT ARG 147 CZ ) 0.73944 ( PROT ARG 147 NH1 ) 0.73944 ( PROT ARG 147 HH11 ) 0.73944 ( PROT ARG 147 HH12 ) 0.73944 ( PROT ARG 147 NH2 ) 0.73944 ( PROT ARG 147 HH21 ) 0.73944 ( PROT ARG 147 HH22 ) 0.73944 ( PROT ARG 147 C ) 0.92430 ( PROT ARG 147 O ) 0.92430 ( PROT CYS 148 N ) 0.92430 ( PROT CYS 148 H ) 0.73944 ( PROT CYS 148 CA ) 0.92430 ( PROT CYS 148 CB ) 0.73944 ( PROT CYS 148 SG ) 0.73944 ( PROT CYS 148 C ) 0.92430 ( PROT CYS 148 O ) 0.92430 ( PROT LYS 149 N ) 0.92430 ( PROT LYS 149 H ) 0.73944 ( PROT LYS 149 CA ) 0.92430 ( PROT LYS 149 CB ) 0.73944 ( PROT LYS 149 CG ) 0.73944 ( PROT LYS 149 CD ) 0.73944 ( PROT LYS 149 CE ) 0.73944 ( PROT LYS 149 NZ ) 0.73944 ( PROT LYS 149 HZ1 ) 0.73944 ( PROT LYS 149 HZ2 ) 0.73944 ( PROT LYS 149 HZ3 ) 0.73944 ( PROT LYS 149 C ) 0.92430 ( PROT LYS 149 O ) 0.92430 ( PROT ASP 150 N ) 0.92430 ( PROT ASP 150 H ) 0.73944 ( PROT ASP 150 CA ) 0.92430 ( PROT ASP 150 CB ) 0.73944 ( PROT ASP 150 CG ) 0.73944 ( PROT ASP 150 OD1 ) 0.73944 ( PROT ASP 150 OD2 ) 0.73944 ( PROT ASP 150 C ) 0.92430 ( PROT ASP 150 O ) 0.92430 ( PROT ASP 151 N ) 0.92430 ( PROT ASP 151 H ) 0.73944 ( PROT ASP 151 CA ) 0.92430 ( PROT ASP 151 CB ) 0.73944 ( PROT ASP 151 CG ) 0.73944 ( PROT ASP 151 OD1 ) 0.73944 ( PROT ASP 151 OD2 ) 0.73944 ( PROT ASP 151 C ) 0.92430 ( PROT ASP 151 O ) 0.92430 ( PROT GLU 152 N ) 0.92430 ( PROT GLU 152 H ) 0.73944 ( PROT GLU 152 CA ) 0.92430 ( PROT GLU 152 CB ) 0.73944 ( PROT GLU 152 CG ) 0.73944 ( PROT GLU 152 CD ) 0.73944 ( PROT GLU 152 OE1 ) 0.73944 ( PROT GLU 152 OE2 ) 0.73944 ( PROT GLU 152 C ) 0.92430 ( PROT GLU 152 O ) 0.92430 ( PROT PHE 153 N ) 0.92430 ( PROT PHE 153 H ) 0.73944 ( PROT PHE 153 CA ) 0.92430 ( PROT PHE 153 CB ) 0.73944 ( PROT PHE 153 CG ) 0.73944 ( PROT PHE 153 CD1 ) 0.73944 ( PROT PHE 153 CD2 ) 0.73944 ( PROT PHE 153 CE1 ) 0.73944 ( PROT PHE 153 CE2 ) 0.73944 ( PROT PHE 153 CZ ) 0.73944 ( PROT PHE 153 C ) 0.92430 ( PROT PHE 153 O ) 0.92430 ( PROT THR 154 N ) 0.92430 ( PROT THR 154 H ) 0.73944 ( PROT THR 154 CA ) 0.92430 ( PROT THR 154 CB ) 0.73944 ( PROT THR 154 OG1 ) 0.73944 ( PROT THR 154 HG1 ) 0.73944 ( PROT THR 154 CG2 ) 0.73944 ( PROT THR 154 C ) 0.92430 ( PROT THR 154 O ) 0.92430 ( PROT HIS 155 N ) 0.92430 ( PROT HIS 155 H ) 0.73944 ( PROT HIS 155 CA ) 0.92430 ( PROT HIS 155 CB ) 0.73944 ( PROT HIS 155 CG ) 0.73944 ( PROT HIS 155 ND1 ) 0.73944 ( PROT HIS 155 HD1 ) 0.73944 ( PROT HIS 155 CD2 ) 0.73944 ( PROT HIS 155 NE2 ) 0.73944 ( PROT HIS 155 CE1 ) 0.73944 ( PROT HIS 155 C ) 0.92430 ( PROT HIS 155 O ) 0.92430 ( PROT LEU 156 N ) 0.92430 ( PROT LEU 156 H ) 0.73944 ( PROT LEU 156 CA ) 0.92430 ( PROT LEU 156 CB ) 0.73944 ( PROT LEU 156 CG ) 0.73944 ( PROT LEU 156 CD1 ) 0.73944 ( PROT LEU 156 CD2 ) 0.73944 ( PROT LEU 156 C ) 0.92430 ( PROT LEU 156 O ) 0.92430 ( PROT TYR 157 N ) 0.92430 ( PROT TYR 157 H ) 0.73944 ( PROT TYR 157 CA ) 0.92430 ( PROT TYR 157 CB ) 0.73944 ( PROT TYR 157 CG ) 0.73944 ( PROT TYR 157 CD1 ) 0.73944 ( PROT TYR 157 CE1 ) 0.73944 ( PROT TYR 157 CD2 ) 0.73944 ( PROT TYR 157 CE2 ) 0.73944 ( PROT TYR 157 CZ ) 0.73944 ( PROT TYR 157 OH ) 0.73944 ( PROT TYR 157 HH ) 0.73944 ( PROT TYR 157 C ) 0.92430 ( PROT TYR 157 O ) 0.92430 ( PROT THR 158 N ) 0.92430 ( PROT THR 158 H ) 0.73944 ( PROT THR 158 CA ) 0.92430 ( PROT THR 158 CB ) 0.73944 ( PROT THR 158 OG1 ) 0.73944 ( PROT THR 158 HG1 ) 0.73944 ( PROT THR 158 CG2 ) 0.73944 ( PROT THR 158 C ) 0.92430 ( PROT THR 158 O ) 0.92430 ( PROT LEU 159 N ) 0.92430 ( PROT LEU 159 H ) 0.73944 ( PROT LEU 159 CA ) 0.92430 ( PROT LEU 159 CB ) 0.73944 ( PROT LEU 159 CG ) 0.73944 ( PROT LEU 159 CD1 ) 0.73944 ( PROT LEU 159 CD2 ) 0.73944 ( PROT LEU 159 C ) 0.92430 ( PROT LEU 159 O ) 0.92430 ( PROT ILE 160 N ) 0.92430 ( PROT ILE 160 H ) 0.73944 ( PROT ILE 160 CA ) 0.92430 ( PROT ILE 160 CB ) 0.73944 ( PROT ILE 160 CG2 ) 0.73944 ( PROT ILE 160 CG1 ) 0.73944 ( PROT ILE 160 CD ) 0.73944 ( PROT ILE 160 C ) 0.92430 ( PROT ILE 160 O ) 0.92430 ( PROT VAL 161 N ) 0.92430 ( PROT VAL 161 H ) 0.73944 ( PROT VAL 161 CA ) 0.92430 ( PROT VAL 161 CB ) 0.73944 ( PROT VAL 161 CG1 ) 0.73944 ( PROT VAL 161 CG2 ) 0.73944 ( PROT VAL 161 C ) 0.92430 ( PROT VAL 161 O ) 0.92430 ( PROT ARG 162 N ) 0.92430 ( PROT ARG 162 H ) 0.73944 ( PROT ARG 162 CA ) 0.92430 ( PROT ARG 162 CB ) 0.73944 ( PROT ARG 162 CG ) 0.73944 ( PROT ARG 162 CD ) 0.73944 ( PROT ARG 162 NE ) 0.73944 ( PROT ARG 162 HE ) 0.73944 ( PROT ARG 162 CZ ) 0.73944 ( PROT ARG 162 NH1 ) 0.73944 ( PROT ARG 162 HH11 ) 0.73944 ( PROT ARG 162 HH12 ) 0.73944 ( PROT ARG 162 NH2 ) 0.73944 ( PROT ARG 162 HH21 ) 0.73944 ( PROT ARG 162 HH22 ) 0.73944 ( PROT ARG 162 C ) 0.92430 ( PROT ARG 162 O ) 0.92430 ( PROT PRO 163 N ) 0.92430 ( PROT PRO 163 CD ) 0.73944 ( PROT PRO 163 CA ) 0.92430 ( PROT PRO 163 CB ) 0.73944 ( PROT PRO 163 CG ) 0.73944 ( PROT PRO 163 C ) 0.92430 ( PROT PRO 163 O ) 0.92430 ( PROT ASP 164 N ) 0.92430 ( PROT ASP 164 H ) 0.73944 ( PROT ASP 164 CA ) 0.92430 ( PROT ASP 164 CB ) 0.73944 ( PROT ASP 164 CG ) 0.73944 ( PROT ASP 164 OD1 ) 0.73944 ( PROT ASP 164 OD2 ) 0.73944 ( PROT ASP 164 C ) 0.92430 ( PROT ASP 164 O ) 0.92430 ( PROT ASN 165 N ) 0.92430 ( PROT ASN 165 H ) 0.73944 ( PROT ASN 165 CA ) 0.92430 ( PROT ASN 165 CB ) 0.73944 ( PROT ASN 165 CG ) 0.73944 ( PROT ASN 165 OD1 ) 0.73944 ( PROT ASN 165 ND2 ) 0.73944 ( PROT ASN 165 HD21 ) 0.73944 ( PROT ASN 165 HD22 ) 0.73944 ( PROT ASN 165 C ) 0.92430 ( PROT ASN 165 O ) 0.92430 ( PROT THR 166 N ) 0.92430 ( PROT THR 166 H ) 0.73944 ( PROT THR 166 CA ) 0.92430 ( PROT THR 166 CB ) 0.73944 ( PROT THR 166 OG1 ) 0.73944 ( PROT THR 166 HG1 ) 0.73944 ( PROT THR 166 CG2 ) 0.73944 ( PROT THR 166 C ) 0.92430 ( PROT THR 166 O ) 0.92430 ( PROT TYR 167 N ) 0.92430 ( PROT TYR 167 H ) 0.73944 ( PROT TYR 167 CA ) 0.92430 ( PROT TYR 167 CB ) 0.73944 ( PROT TYR 167 CG ) 0.73944 ( PROT TYR 167 CD1 ) 0.73944 ( PROT TYR 167 CE1 ) 0.73944 ( PROT TYR 167 CD2 ) 0.73944 ( PROT TYR 167 CE2 ) 0.73944 ( PROT TYR 167 CZ ) 0.73944 ( PROT TYR 167 OH ) 0.73944 ( PROT TYR 167 HH ) 0.73944 ( PROT TYR 167 C ) 0.92430 ( PROT TYR 167 O ) 0.92430 ( PROT GLU 168 N ) 0.92430 ( PROT GLU 168 H ) 0.73944 ( PROT GLU 168 CA ) 0.92430 ( PROT GLU 168 CB ) 0.73944 ( PROT GLU 168 CG ) 0.73944 ( PROT GLU 168 CD ) 0.73944 ( PROT GLU 168 OE1 ) 0.73944 ( PROT GLU 168 OE2 ) 0.73944 ( PROT GLU 168 C ) 0.92430 ( PROT GLU 168 O ) 0.92430 ( PROT VAL 169 N ) 0.92430 ( PROT VAL 169 H ) 0.73944 ( PROT VAL 169 CA ) 0.92430 ( PROT VAL 169 CB ) 0.73944 ( PROT VAL 169 CG1 ) 0.73944 ( PROT VAL 169 CG2 ) 0.73944 ( PROT VAL 169 C ) 0.92430 ( PROT VAL 169 O ) 0.92430 ( PROT LYS 170 N ) 0.92430 ( PROT LYS 170 H ) 0.73944 ( PROT LYS 170 CA ) 0.92430 ( PROT LYS 170 CB ) 0.73944 ( PROT LYS 170 CG ) 0.73944 ( PROT LYS 170 CD ) 0.73944 ( PROT LYS 170 CE ) 0.73944 ( PROT LYS 170 NZ ) 0.73944 ( PROT LYS 170 HZ1 ) 0.73944 ( PROT LYS 170 HZ2 ) 0.73944 ( PROT LYS 170 HZ3 ) 0.73944 ( PROT LYS 170 C ) 0.92430 ( PROT LYS 170 O ) 0.92430 ( PROT ILE 171 N ) 0.92430 ( PROT ILE 171 H ) 0.73944 ( PROT ILE 171 CA ) 0.92430 ( PROT ILE 171 CB ) 0.73944 ( PROT ILE 171 CG2 ) 0.73944 ( PROT ILE 171 CG1 ) 0.73944 ( PROT ILE 171 CD ) 0.73944 ( PROT ILE 171 C ) 0.92430 ( PROT ILE 171 O ) 0.92430 ( PROT ASP 172 N ) 0.92430 ( PROT ASP 172 H ) 0.73944 ( PROT ASP 172 CA ) 0.92430 ( PROT ASP 172 CB ) 0.73944 ( PROT ASP 172 CG ) 0.73944 ( PROT ASP 172 OD1 ) 0.73944 ( PROT ASP 172 OD2 ) 0.73944 ( PROT ASP 172 C ) 0.92430 ( PROT ASP 172 O ) 0.92430 ( PROT ASN 173 N ) 0.92430 ( PROT ASN 173 H ) 0.73944 ( PROT ASN 173 CA ) 0.92430 ( PROT ASN 173 CB ) 0.73944 ( PROT ASN 173 CG ) 0.73944 ( PROT ASN 173 OD1 ) 0.73944 ( PROT ASN 173 ND2 ) 0.73944 ( PROT ASN 173 HD21 ) 0.73944 ( PROT ASN 173 HD22 ) 0.73944 ( PROT ASN 173 C ) 0.92430 ( PROT ASN 173 O ) 0.92430 ( PROT SER 174 N ) 0.92430 ( PROT SER 174 H ) 0.73944 ( PROT SER 174 CA ) 0.92430 ( PROT SER 174 CB ) 0.73944 ( PROT SER 174 OG ) 0.73944 ( PROT SER 174 HG ) 0.73944 ( PROT SER 174 C ) 0.92430 ( PROT SER 174 O ) 0.92430 ( PROT GLN 175 N ) 0.92430 ( PROT GLN 175 H ) 0.73944 ( PROT GLN 175 CA ) 0.92430 ( PROT GLN 175 CB ) 0.73944 ( PROT GLN 175 CG ) 0.73944 ( PROT GLN 175 CD ) 0.73944 ( PROT GLN 175 OE1 ) 0.73944 ( PROT GLN 175 NE2 ) 0.73944 ( PROT GLN 175 HE21 ) 0.73944 ( PROT GLN 175 HE22 ) 0.73944 ( PROT GLN 175 C ) 0.92430 ( PROT GLN 175 O ) 0.92430 ( PROT VAL 176 N ) 0.92430 ( PROT VAL 176 H ) 0.73944 ( PROT VAL 176 CA ) 0.92430 ( PROT VAL 176 CB ) 0.73944 ( PROT VAL 176 CG1 ) 0.73944 ( PROT VAL 176 CG2 ) 0.73944 ( PROT VAL 176 C ) 0.92430 ( PROT VAL 176 O ) 0.92430 ( PROT GLU 177 N ) 0.92430 ( PROT GLU 177 H ) 0.73944 ( PROT GLU 177 CA ) 0.92430 ( PROT GLU 177 CB ) 0.73944 ( PROT GLU 177 CG ) 0.73944 ( PROT GLU 177 CD ) 0.73944 ( PROT GLU 177 OE1 ) 0.73944 ( PROT GLU 177 OE2 ) 0.73944 ( PROT GLU 177 C ) 0.92430 ( PROT GLU 177 O ) 0.92430 ( PROT SER 178 N ) 0.92430 ( PROT SER 178 H ) 0.73944 ( PROT SER 178 CA ) 0.92430 ( PROT SER 178 CB ) 0.73944 ( PROT SER 178 OG ) 0.73944 ( PROT SER 178 HG ) 0.73944 ( PROT SER 178 C ) 0.92430 ( PROT SER 178 O ) 0.92430 ( PROT GLY 179 N ) 0.92430 ( PROT GLY 179 H ) 0.73944 ( PROT GLY 179 CA ) 0.92430 ( PROT GLY 179 C ) 0.92430 ( PROT GLY 179 O ) 0.92430 ( PROT SER 180 N ) 0.92430 ( PROT SER 180 H ) 0.73944 ( PROT SER 180 CA ) 0.92430 ( PROT SER 180 CB ) 0.73944 ( PROT SER 180 OG ) 0.73944 ( PROT SER 180 HG ) 0.73944 ( PROT SER 180 C ) 0.92430 ( PROT SER 180 O ) 0.92430 ( PROT LEU 181 N ) 0.92430 ( PROT LEU 181 H ) 0.73944 ( PROT LEU 181 CA ) 0.92430 ( PROT LEU 181 CB ) 0.73944 ( PROT LEU 181 CG ) 0.73944 ( PROT LEU 181 CD1 ) 0.73944 ( PROT LEU 181 CD2 ) 0.73944 ( PROT LEU 181 C ) 0.92430 ( PROT LEU 181 O ) 0.92430 ( PROT GLU 182 N ) 0.92430 ( PROT GLU 182 H ) 0.73944 ( PROT GLU 182 CA ) 0.92430 ( PROT GLU 182 CB ) 0.73944 ( PROT GLU 182 CG ) 0.73944 ( PROT GLU 182 CD ) 0.73944 ( PROT GLU 182 OE1 ) 0.73944 ( PROT GLU 182 OE2 ) 0.73944 ( PROT GLU 182 C ) 0.92430 ( PROT GLU 182 O ) 0.92430 ( PROT ASP 183 N ) 0.92430 ( PROT ASP 183 H ) 0.73944 ( PROT ASP 183 CA ) 0.92430 ( PROT ASP 183 CB ) 0.73944 ( PROT ASP 183 CG ) 0.73944 ( PROT ASP 183 OD1 ) 0.73944 ( PROT ASP 183 OD2 ) 0.73944 ( PROT ASP 183 C ) 0.92430 ( PROT ASP 183 O ) 0.92430 ( PROT ASP 184 N ) 0.92430 ( PROT ASP 184 H ) 0.73944 ( PROT ASP 184 CA ) 0.92430 ( PROT ASP 184 CB ) 0.73944 ( PROT ASP 184 CG ) 0.73944 ( PROT ASP 184 OD1 ) 0.73944 ( PROT ASP 184 OD2 ) 0.73944 ( PROT ASP 184 C ) 0.92430 ( PROT ASP 184 O ) 0.92430 ( PROT TRP 185 N ) 0.92430 ( PROT TRP 185 H ) 0.73944 ( PROT TRP 185 CA ) 0.92430 ( PROT TRP 185 CB ) 0.73944 ( PROT TRP 185 CG ) 0.73944 ( PROT TRP 185 CD2 ) 0.73944 ( PROT TRP 185 CE2 ) 0.73944 ( PROT TRP 185 CE3 ) 0.73944 ( PROT TRP 185 CD1 ) 0.73944 ( PROT TRP 185 NE1 ) 0.73944 ( PROT TRP 185 HE1 ) 0.73944 ( PROT TRP 185 CZ2 ) 0.73944 ( PROT TRP 185 CZ3 ) 0.73944 ( PROT TRP 185 CH2 ) 0.73944 ( PROT TRP 185 C ) 0.92430 ( PROT TRP 185 O ) 0.92430 ( PROT ASP 186 N ) 0.92430 ( PROT ASP 186 H ) 0.73944 ( PROT ASP 186 CA ) 0.92430 ( PROT ASP 186 CB ) 0.73944 ( PROT ASP 186 CG ) 0.73944 ( PROT ASP 186 OD1 ) 0.73944 ( PROT ASP 186 OD2 ) 0.73944 ( PROT ASP 186 C ) 0.92430 ( PROT ASP 186 O ) 0.92430 ( PROT PHE 187 N ) 0.92430 ( PROT PHE 187 H ) 0.73944 ( PROT PHE 187 CA ) 0.92430 ( PROT PHE 187 CB ) 0.73944 ( PROT PHE 187 CG ) 0.73944 ( PROT PHE 187 CD1 ) 0.73944 ( PROT PHE 187 CD2 ) 0.73944 ( PROT PHE 187 CE1 ) 0.73944 ( PROT PHE 187 CE2 ) 0.73944 ( PROT PHE 187 CZ ) 0.73944 ( PROT PHE 187 C ) 0.92430 ( PROT PHE 187 O ) 0.92430 ( PROT PRO 188 N ) 0.92430 ( PROT PRO 188 CD ) 0.73944 ( PROT PRO 188 CA ) 0.92430 ( PROT PRO 188 CB ) 0.73944 ( PROT PRO 188 CG ) 0.73944 ( PROT PRO 188 C ) 0.92430 ( PROT PRO 188 O ) 0.92430 ( PROT SER 189 N ) 0.92430 ( PROT SER 189 H ) 0.73944 ( PROT SER 189 CA ) 0.92430 ( PROT SER 189 CB ) 0.73944 ( PROT SER 189 OG ) 0.73944 ( PROT SER 189 HG ) 0.73944 ( PROT SER 189 C ) 0.92430 ( PROT SER 189 O ) 0.92430 ( PROT ILE 190 N ) 0.92430 ( PROT ILE 190 H ) 0.73944 ( PROT ILE 190 CA ) 0.92430 ( PROT ILE 190 CB ) 0.73944 ( PROT ILE 190 CG2 ) 0.73944 ( PROT ILE 190 CG1 ) 0.73944 ( PROT ILE 190 CD ) 0.73944 ( PROT ILE 190 C ) 0.92430 ( PROT ILE 190 O ) 0.92430 ( PROT TYR 191 N ) 0.92430 ( PROT TYR 191 H ) 0.73944 ( PROT TYR 191 CA ) 0.92430 ( PROT TYR 191 CB ) 0.73944 ( PROT TYR 191 CG ) 0.73944 ( PROT TYR 191 CD1 ) 0.73944 ( PROT TYR 191 CE1 ) 0.73944 ( PROT TYR 191 CD2 ) 0.73944 ( PROT TYR 191 CE2 ) 0.73944 ( PROT TYR 191 CZ ) 0.73944 ( PROT TYR 191 OH ) 0.73944 ( PROT TYR 191 HH ) 0.73944 ( PROT TYR 191 C ) 0.92430 ( PROT TYR 191 O ) 0.92430 ( PROT ALA 192 N ) 0.92430 ( PROT ALA 192 H ) 0.73944 ( PROT ALA 192 CA ) 0.92430 ( PROT ALA 192 CB ) 0.73944 ( PROT ALA 192 C ) 0.92430 ( PROT ALA 192 O ) 0.92430 ( PROT TYR 193 N ) 0.92430 ( PROT TYR 193 H ) 0.73944 ( PROT TYR 193 CA ) 0.92430 ( PROT TYR 193 CB ) 0.73944 ( PROT TYR 193 CG ) 0.73944 ( PROT TYR 193 CD1 ) 0.73944 ( PROT TYR 193 CE1 ) 0.73944 ( PROT TYR 193 CD2 ) 0.73944 ( PROT TYR 193 CE2 ) 0.73944 ( PROT TYR 193 CZ ) 0.73944 ( PROT TYR 193 OH ) 0.73944 ( PROT TYR 193 HH ) 0.73944 ( PROT TYR 193 C ) 0.92430 ( PROT TYR 193 O ) 0.92430 ( PROT ASP 194 N ) 0.92430 ( PROT ASP 194 H ) 0.73944 ( PROT ASP 194 CA ) 0.92430 ( PROT ASP 194 CB ) 0.73944 ( PROT ASP 194 CG ) 0.73944 ( PROT ASP 194 OD1 ) 0.73944 ( PROT ASP 194 OD2 ) 0.73944 ( PROT ASP 194 C ) 0.92430 ( PROT ASP 194 O ) 0.92430 ( PROT ASN 195 N ) 0.92430 ( PROT ASN 195 H ) 0.73944 ( PROT ASN 195 CA ) 0.92430 ( PROT ASN 195 CB ) 0.73944 ( PROT ASN 195 CG ) 0.73944 ( PROT ASN 195 OD1 ) 0.73944 ( PROT ASN 195 ND2 ) 0.73944 ( PROT ASN 195 HD21 ) 0.73944 ( PROT ASN 195 HD22 ) 0.73944 ( PROT ASN 195 C ) 0.92430 ( PROT ASN 195 O ) 0.92430 ( PROT PHE 196 N ) 0.92430 ( PROT PHE 196 H ) 0.73944 ( PROT PHE 196 CA ) 0.92430 ( PROT PHE 196 CB ) 0.73944 ( PROT PHE 196 CG ) 0.73944 ( PROT PHE 196 CD1 ) 0.73944 ( PROT PHE 196 CD2 ) 0.73944 ( PROT PHE 196 CE1 ) 0.73944 ( PROT PHE 196 CE2 ) 0.73944 ( PROT PHE 196 CZ ) 0.73944 ( PROT PHE 196 C ) 0.92430 ( PROT PHE 196 O ) 0.92430 ( PROT GLY 197 N ) 0.92430 ( PROT GLY 197 H ) 0.73944 ( PROT GLY 197 CA ) 0.92430 ( PROT GLY 197 C ) 0.92430 ( PROT GLY 197 O ) 0.92430 ( PROT VAL 198 N ) 0.92430 ( PROT VAL 198 H ) 0.73944 ( PROT VAL 198 CA ) 0.92430 ( PROT VAL 198 CB ) 0.73944 ( PROT VAL 198 CG1 ) 0.73944 ( PROT VAL 198 CG2 ) 0.73944 ( PROT VAL 198 C ) 0.92430 ( PROT VAL 198 O ) 0.92430 ( PROT LEU 199 N ) 0.92430 ( PROT LEU 199 H ) 0.73944 ( PROT LEU 199 CA ) 0.92430 ( PROT LEU 199 CB ) 0.73944 ( PROT LEU 199 CG ) 0.73944 ( PROT LEU 199 CD1 ) 0.73944 ( PROT LEU 199 CD2 ) 0.73944 ( PROT LEU 199 C ) 0.92430 ( PROT LEU 199 O ) 0.92430 ( PROT GLY 200 N ) 0.92430 ( PROT GLY 200 H ) 0.73944 ( PROT GLY 200 CA ) 0.92430 ( PROT GLY 200 C ) 0.92430 ( PROT GLY 200 O ) 0.92430 ( PROT LEU 201 N ) 0.92430 ( PROT LEU 201 H ) 0.73944 ( PROT LEU 201 CA ) 0.92430 ( PROT LEU 201 CB ) 0.73944 ( PROT LEU 201 CG ) 0.73944 ( PROT LEU 201 CD1 ) 0.73944 ( PROT LEU 201 CD2 ) 0.73944 ( PROT LEU 201 C ) 0.92430 ( PROT LEU 201 O ) 0.92430 ( PROT ASP 202 N ) 0.92430 ( PROT ASP 202 H ) 0.73944 ( PROT ASP 202 CA ) 0.92430 ( PROT ASP 202 CB ) 0.73944 ( PROT ASP 202 CG ) 0.73944 ( PROT ASP 202 OD1 ) 0.73944 ( PROT ASP 202 OD2 ) 0.73944 ( PROT ASP 202 C ) 0.92430 ( PROT ASP 202 O ) 0.92430 ( PROT LEU 203 N ) 0.92430 ( PROT LEU 203 H ) 0.73944 ( PROT LEU 203 CA ) 0.92430 ( PROT LEU 203 CB ) 0.73944 ( PROT LEU 203 CG ) 0.73944 ( PROT LEU 203 CD1 ) 0.73944 ( PROT LEU 203 CD2 ) 0.73944 ( PROT LEU 203 C ) 0.92430 ( PROT LEU 203 O ) 0.92430 ( PROT TRP 204 N ) 0.92430 ( PROT TRP 204 H ) 0.73944 ( PROT TRP 204 CA ) 0.92430 ( PROT TRP 204 CB ) 0.73944 ( PROT TRP 204 CG ) 0.73944 ( PROT TRP 204 CD2 ) 0.73944 ( PROT TRP 204 CE2 ) 0.73944 ( PROT TRP 204 CE3 ) 0.73944 ( PROT TRP 204 CD1 ) 0.73944 ( PROT TRP 204 NE1 ) 0.73944 ( PROT TRP 204 HE1 ) 0.73944 ( PROT TRP 204 CZ2 ) 0.73944 ( PROT TRP 204 CZ3 ) 0.73944 ( PROT TRP 204 CH2 ) 0.73944 ( PROT TRP 204 C ) 0.92430 ( PROT TRP 204 O ) 0.92430 ( PROT GLN 205 N ) 0.92430 ( PROT GLN 205 H ) 0.73944 ( PROT GLN 205 CA ) 0.92430 ( PROT GLN 205 CB ) 0.73944 ( PROT GLN 205 CG ) 0.73944 ( PROT GLN 205 CD ) 0.73944 ( PROT GLN 205 OE1 ) 0.73944 ( PROT GLN 205 NE2 ) 0.73944 ( PROT GLN 205 HE21 ) 0.73944 ( PROT GLN 205 HE22 ) 0.73944 ( PROT GLN 205 C ) 0.92430 ( PROT GLN 205 O ) 0.92430 ( PROT VAL 206 N ) 0.92430 ( PROT VAL 206 H ) 0.73944 ( PROT VAL 206 CA ) 0.92430 ( PROT VAL 206 CB ) 0.73944 ( PROT VAL 206 CG1 ) 0.73944 ( PROT VAL 206 CG2 ) 0.73944 ( PROT VAL 206 C ) 0.92430 ( PROT VAL 206 O ) 0.92430 ( PROT LYS 207 N ) 0.92430 ( PROT LYS 207 H ) 0.73944 ( PROT LYS 207 CA ) 0.92430 ( PROT LYS 207 CB ) 0.73944 ( PROT LYS 207 CG ) 0.73944 ( PROT LYS 207 CD ) 0.73944 ( PROT LYS 207 CE ) 0.73944 ( PROT LYS 207 NZ ) 0.73944 ( PROT LYS 207 HZ1 ) 0.73944 ( PROT LYS 207 HZ2 ) 0.73944 ( PROT LYS 207 HZ3 ) 0.73944 ( PROT LYS 207 C ) 0.92430 ( PROT LYS 207 O ) 0.92430 ( PROT SER 208 N ) 0.92430 ( PROT SER 208 H ) 0.73944 ( PROT SER 208 CA ) 0.92430 ( PROT SER 208 CB ) 0.73944 ( PROT SER 208 OG ) 0.73944 ( PROT SER 208 HG ) 0.73944 ( PROT SER 208 C ) 0.92430 ( PROT SER 208 O ) 0.92430 ( PROT GLY 209 N ) 0.92430 ( PROT GLY 209 H ) 0.73944 ( PROT GLY 209 CA ) 0.92430 ( PROT GLY 209 C ) 0.92430 ( PROT GLY 209 O ) 0.92430 ( PROT THR 210 N ) 0.92430 ( PROT THR 210 H ) 0.73944 ( PROT THR 210 CA ) 0.92430 ( PROT THR 210 CB ) 0.73944 ( PROT THR 210 OG1 ) 0.73944 ( PROT THR 210 HG1 ) 0.73944 ( PROT THR 210 CG2 ) 0.73944 ( PROT THR 210 C ) 0.92430 ( PROT THR 210 O ) 0.92430 ( PROT ILE 211 N ) 0.92430 ( PROT ILE 211 H ) 0.73944 ( PROT ILE 211 CA ) 0.92430 ( PROT ILE 211 CB ) 0.73944 ( PROT ILE 211 CG2 ) 0.73944 ( PROT ILE 211 CG1 ) 0.73944 ( PROT ILE 211 CD ) 0.73944 ( PROT ILE 211 C ) 0.92430 ( PROT ILE 211 O ) 0.92430 ( PROT PHE 212 N ) 0.92430 ( PROT PHE 212 H ) 0.73944 ( PROT PHE 212 CA ) 0.92430 ( PROT PHE 212 CB ) 0.73944 ( PROT PHE 212 CG ) 0.73944 ( PROT PHE 212 CD1 ) 0.73944 ( PROT PHE 212 CD2 ) 0.73944 ( PROT PHE 212 CE1 ) 0.73944 ( PROT PHE 212 CE2 ) 0.73944 ( PROT PHE 212 CZ ) 0.73944 ( PROT PHE 212 C ) 0.92430 ( PROT PHE 212 O ) 0.92430 ( PROT ASP 213 N ) 0.92430 ( PROT ASP 213 H ) 0.73944 ( PROT ASP 213 CA ) 0.92430 ( PROT ASP 213 CB ) 0.73944 ( PROT ASP 213 CG ) 0.73944 ( PROT ASP 213 OD1 ) 0.73944 ( PROT ASP 213 OD2 ) 0.73944 ( PROT ASP 213 C ) 0.92430 ( PROT ASP 213 O ) 0.92430 ( PROT ASN 214 N ) 0.92430 ( PROT ASN 214 H ) 0.73944 ( PROT ASN 214 CA ) 0.92430 ( PROT ASN 214 CB ) 0.73944 ( PROT ASN 214 CG ) 0.73944 ( PROT ASN 214 OD1 ) 0.73944 ( PROT ASN 214 ND2 ) 0.73944 ( PROT ASN 214 HD21 ) 0.73944 ( PROT ASN 214 HD22 ) 0.73944 ( PROT ASN 214 C ) 0.92430 ( PROT ASN 214 O ) 0.92430 ( PROT PHE 215 N ) 0.92430 ( PROT PHE 215 H ) 0.73944 ( PROT PHE 215 CA ) 0.92430 ( PROT PHE 215 CB ) 0.73944 ( PROT PHE 215 CG ) 0.73944 ( PROT PHE 215 CD1 ) 0.73944 ( PROT PHE 215 CD2 ) 0.73944 ( PROT PHE 215 CE1 ) 0.73944 ( PROT PHE 215 CE2 ) 0.73944 ( PROT PHE 215 CZ ) 0.73944 ( PROT PHE 215 C ) 0.92430 ( PROT PHE 215 O ) 0.92430 ( PROT LEU 216 N ) 0.92430 ( PROT LEU 216 H ) 0.73944 ( PROT LEU 216 CA ) 0.92430 ( PROT LEU 216 CB ) 0.73944 ( PROT LEU 216 CG ) 0.73944 ( PROT LEU 216 CD1 ) 0.73944 ( PROT LEU 216 CD2 ) 0.73944 ( PROT LEU 216 C ) 0.92430 ( PROT LEU 216 O ) 0.92430 ( PROT ILE 217 N ) 0.92430 ( PROT ILE 217 H ) 0.73944 ( PROT ILE 217 CA ) 0.92430 ( PROT ILE 217 CB ) 0.73944 ( PROT ILE 217 CG2 ) 0.73944 ( PROT ILE 217 CG1 ) 0.73944 ( PROT ILE 217 CD ) 0.73944 ( PROT ILE 217 C ) 0.92430 ( PROT ILE 217 O ) 0.92430 ( PROT THR 218 N ) 0.92430 ( PROT THR 218 H ) 0.73944 ( PROT THR 218 CA ) 0.92430 ( PROT THR 218 CB ) 0.73944 ( PROT THR 218 OG1 ) 0.73944 ( PROT THR 218 HG1 ) 0.73944 ( PROT THR 218 CG2 ) 0.73944 ( PROT THR 218 C ) 0.92430 ( PROT THR 218 O ) 0.92430 ( PROT ASN 219 N ) 0.92430 ( PROT ASN 219 H ) 0.73944 ( PROT ASN 219 CA ) 0.92430 ( PROT ASN 219 CB ) 0.73944 ( PROT ASN 219 CG ) 0.73944 ( PROT ASN 219 OD1 ) 0.73944 ( PROT ASN 219 ND2 ) 0.73944 ( PROT ASN 219 HD21 ) 0.73944 ( PROT ASN 219 HD22 ) 0.73944 ( PROT ASN 219 C ) 0.92430 ( PROT ASN 219 O ) 0.92430 ( PROT ASP 220 N ) 0.92430 ( PROT ASP 220 H ) 0.73944 ( PROT ASP 220 CA ) 0.92430 ( PROT ASP 220 CB ) 0.73944 ( PROT ASP 220 CG ) 0.73944 ( PROT ASP 220 OD1 ) 0.73944 ( PROT ASP 220 OD2 ) 0.73944 ( PROT ASP 220 C ) 0.92430 ( PROT ASP 220 O ) 0.92430 ( PROT GLU 221 N ) 0.92430 ( PROT GLU 221 H ) 0.73944 ( PROT GLU 221 CA ) 0.92430 ( PROT GLU 221 CB ) 0.73944 ( PROT GLU 221 CG ) 0.73944 ( PROT GLU 221 CD ) 0.73944 ( PROT GLU 221 OE1 ) 0.73944 ( PROT GLU 221 OE2 ) 0.73944 ( PROT GLU 221 C ) 0.92430 ( PROT GLU 221 O ) 0.92430 ( PROT ALA 222 N ) 0.92430 ( PROT ALA 222 H ) 0.73944 ( PROT ALA 222 CA ) 0.92430 ( PROT ALA 222 CB ) 0.73944 ( PROT ALA 222 C ) 0.92430 ( PROT ALA 222 O ) 0.92430 ( PROT TYR 223 N ) 0.92430 ( PROT TYR 223 H ) 0.73944 ( PROT TYR 223 CA ) 0.92430 ( PROT TYR 223 CB ) 0.73944 ( PROT TYR 223 CG ) 0.73944 ( PROT TYR 223 CD1 ) 0.73944 ( PROT TYR 223 CE1 ) 0.73944 ( PROT TYR 223 CD2 ) 0.73944 ( PROT TYR 223 CE2 ) 0.73944 ( PROT TYR 223 CZ ) 0.73944 ( PROT TYR 223 OH ) 0.73944 ( PROT TYR 223 HH ) 0.73944 ( PROT TYR 223 C ) 0.92430 ( PROT TYR 223 O ) 0.92430 ( PROT ALA 224 N ) 0.92430 ( PROT ALA 224 H ) 0.73944 ( PROT ALA 224 CA ) 0.92430 ( PROT ALA 224 CB ) 0.73944 ( PROT ALA 224 C ) 0.92430 ( PROT ALA 224 O ) 0.92430 ( PROT GLU 225 N ) 0.92430 ( PROT GLU 225 H ) 0.73944 ( PROT GLU 225 CA ) 0.92430 ( PROT GLU 225 CB ) 0.73944 ( PROT GLU 225 CG ) 0.73944 ( PROT GLU 225 CD ) 0.73944 ( PROT GLU 225 OE1 ) 0.73944 ( PROT GLU 225 OE2 ) 0.73944 ( PROT GLU 225 C ) 0.92430 ( PROT GLU 225 O ) 0.92430 ( PROT GLU 226 N ) 0.92430 ( PROT GLU 226 H ) 0.73944 ( PROT GLU 226 CA ) 0.92430 ( PROT GLU 226 CB ) 0.73944 ( PROT GLU 226 CG ) 0.73944 ( PROT GLU 226 CD ) 0.73944 ( PROT GLU 226 OE1 ) 0.73944 ( PROT GLU 226 OE2 ) 0.73944 ( PROT GLU 226 C ) 0.92430 ( PROT GLU 226 O ) 0.92430 ( PROT PHE 227 N ) 0.92430 ( PROT PHE 227 H ) 0.73944 ( PROT PHE 227 CA ) 0.92430 ( PROT PHE 227 CB ) 0.73944 ( PROT PHE 227 CG ) 0.73944 ( PROT PHE 227 CD1 ) 0.73944 ( PROT PHE 227 CD2 ) 0.73944 ( PROT PHE 227 CE1 ) 0.73944 ( PROT PHE 227 CE2 ) 0.73944 ( PROT PHE 227 CZ ) 0.73944 ( PROT PHE 227 C ) 0.92430 ( PROT PHE 227 O ) 0.92430 ( PROT GLY 228 N ) 0.92430 ( PROT GLY 228 H ) 0.73944 ( PROT GLY 228 CA ) 0.92430 ( PROT GLY 228 C ) 0.92430 ( PROT GLY 228 O ) 0.92430 ( PROT ASN 229 N ) 0.92430 ( PROT ASN 229 H ) 0.73944 ( PROT ASN 229 CA ) 0.92430 ( PROT ASN 229 CB ) 0.73944 ( PROT ASN 229 CG ) 0.73944 ( PROT ASN 229 OD1 ) 0.73944 ( PROT ASN 229 ND2 ) 0.73944 ( PROT ASN 229 HD21 ) 0.73944 ( PROT ASN 229 HD22 ) 0.73944 ( PROT ASN 229 C ) 0.92430 ( PROT ASN 229 O ) 0.92430 ( PROT GLU 230 N ) 0.92430 ( PROT GLU 230 H ) 0.73944 ( PROT GLU 230 CA ) 0.92430 ( PROT GLU 230 CB ) 0.73944 ( PROT GLU 230 CG ) 0.73944 ( PROT GLU 230 CD ) 0.73944 ( PROT GLU 230 OE1 ) 0.73944 ( PROT GLU 230 OE2 ) 0.73944 ( PROT GLU 230 C ) 0.92430 ( PROT GLU 230 O ) 0.92430 ( PROT THR 231 N ) 0.92430 ( PROT THR 231 H ) 0.73944 ( PROT THR 231 CA ) 0.92430 ( PROT THR 231 CB ) 0.73944 ( PROT THR 231 OG1 ) 0.73944 ( PROT THR 231 HG1 ) 0.73944 ( PROT THR 231 CG2 ) 0.73944 ( PROT THR 231 C ) 0.92430 ( PROT THR 231 O ) 0.92430 ( PROT TRP 232 N ) 0.92430 ( PROT TRP 232 H ) 0.73944 ( PROT TRP 232 CA ) 0.92430 ( PROT TRP 232 CB ) 0.73944 ( PROT TRP 232 CG ) 0.73944 ( PROT TRP 232 CD2 ) 0.73944 ( PROT TRP 232 CE2 ) 0.73944 ( PROT TRP 232 CE3 ) 0.73944 ( PROT TRP 232 CD1 ) 0.73944 ( PROT TRP 232 NE1 ) 0.73944 ( PROT TRP 232 HE1 ) 0.73944 ( PROT TRP 232 CZ2 ) 0.73944 ( PROT TRP 232 CZ3 ) 0.73944 ( PROT TRP 232 CH2 ) 0.73944 ( PROT TRP 232 C ) 0.92430 ( PROT TRP 232 O ) 0.92430 ( PROT GLY 233 N ) 0.92430 ( PROT GLY 233 H ) 0.73944 ( PROT GLY 233 CA ) 0.92430 ( PROT GLY 233 C ) 0.92430 ( PROT GLY 233 O ) 0.92430 ( PROT VAL 234 N ) 0.92430 ( PROT VAL 234 H ) 0.73944 ( PROT VAL 234 CA ) 0.92430 ( PROT VAL 234 CB ) 0.73944 ( PROT VAL 234 CG1 ) 0.73944 ( PROT VAL 234 CG2 ) 0.73944 ( PROT VAL 234 C ) 0.92430 ( PROT VAL 234 O ) 0.92430 ( PROT THR 235 N ) 0.92430 ( PROT THR 235 H ) 0.73944 ( PROT THR 235 CA ) 0.92430 ( PROT THR 235 CB ) 0.73944 ( PROT THR 235 OG1 ) 0.73944 ( PROT THR 235 HG1 ) 0.73944 ( PROT THR 235 CG2 ) 0.73944 ( PROT THR 235 C ) 0.92430 ( PROT THR 235 O ) 0.92430 ( PROT LYS 236 N ) 0.92430 ( PROT LYS 236 H ) 0.73944 ( PROT LYS 236 CA ) 0.92430 ( PROT LYS 236 CB ) 0.73944 ( PROT LYS 236 CG ) 0.73944 ( PROT LYS 236 CD ) 0.73944 ( PROT LYS 236 CE ) 0.73944 ( PROT LYS 236 NZ ) 0.73944 ( PROT LYS 236 HZ1 ) 0.73944 ( PROT LYS 236 HZ2 ) 0.73944 ( PROT LYS 236 HZ3 ) 0.73944 ( PROT LYS 236 C ) 0.92430 ( PROT LYS 236 O ) 0.92430 ( PROT ALA 237 N ) 0.92430 ( PROT ALA 237 H ) 0.73944 ( PROT ALA 237 CA ) 0.92430 ( PROT ALA 237 CB ) 0.73944 ( PROT ALA 237 C ) 0.92430 ( PROT ALA 237 O ) 0.92430 ( PROT ALA 238 N ) 0.92430 ( PROT ALA 238 H ) 0.73944 ( PROT ALA 238 CA ) 0.92430 ( PROT ALA 238 CB ) 0.73944 ( PROT ALA 238 C ) 0.92430 ( PROT ALA 238 O ) 0.92430 ( PROT GLU 239 N ) 0.92430 ( PROT GLU 239 H ) 0.73944 ( PROT GLU 239 CA ) 0.92430 ( PROT GLU 239 CB ) 0.73944 ( PROT GLU 239 CG ) 0.73944 ( PROT GLU 239 CD ) 0.73944 ( PROT GLU 239 OE1 ) 0.73944 ( PROT GLU 239 OE2 ) 0.73944 ( PROT GLU 239 C ) 0.92430 ( PROT GLU 239 O ) 0.92430 ( PROT LYS 240 N ) 0.92430 ( PROT LYS 240 H ) 0.73944 ( PROT LYS 240 CA ) 0.92430 ( PROT LYS 240 CB ) 0.73944 ( PROT LYS 240 CG ) 0.73944 ( PROT LYS 240 CD ) 0.73944 ( PROT LYS 240 CE ) 0.73944 ( PROT LYS 240 NZ ) 0.73944 ( PROT LYS 240 HZ1 ) 0.73944 ( PROT LYS 240 HZ2 ) 0.73944 ( PROT LYS 240 HZ3 ) 0.73944 ( PROT LYS 240 C ) 0.92430 ( PROT LYS 240 O ) 0.92430 ( PROT GLN 241 N ) 0.92430 ( PROT GLN 241 H ) 0.73944 ( PROT GLN 241 CA ) 0.92430 ( PROT GLN 241 CB ) 0.73944 ( PROT GLN 241 CG ) 0.73944 ( PROT GLN 241 CD ) 0.73944 ( PROT GLN 241 OE1 ) 0.73944 ( PROT GLN 241 NE2 ) 0.73944 ( PROT GLN 241 HE21 ) 0.73944 ( PROT GLN 241 HE22 ) 0.73944 ( PROT GLN 241 C ) 0.92430 ( PROT GLN 241 O ) 0.92430 ( PROT MET 242 N ) 0.92430 ( PROT MET 242 H ) 0.73944 ( PROT MET 242 CA ) 0.92430 ( PROT MET 242 CB ) 0.73944 ( PROT MET 242 CG ) 0.73944 ( PROT MET 242 SD ) 0.73944 ( PROT MET 242 CE ) 0.73944 ( PROT MET 242 C ) 0.92430 ( PROT MET 242 O ) 0.92430 ( PROT LYS 243 N ) 0.92430 ( PROT LYS 243 H ) 0.73944 ( PROT LYS 243 CA ) 0.92430 ( PROT LYS 243 CB ) 0.73944 ( PROT LYS 243 CG ) 0.73944 ( PROT LYS 243 CD ) 0.73944 ( PROT LYS 243 CE ) 0.73944 ( PROT LYS 243 NZ ) 0.73944 ( PROT LYS 243 HZ1 ) 0.73944 ( PROT LYS 243 HZ2 ) 0.73944 ( PROT LYS 243 HZ3 ) 0.73944 ( PROT LYS 243 C ) 0.92430 ( PROT LYS 243 O ) 0.92430 ( PROT ASP 244 N ) 0.92430 ( PROT ASP 244 H ) 0.73944 ( PROT ASP 244 CA ) 0.92430 ( PROT ASP 244 CB ) 0.73944 ( PROT ASP 244 CG ) 0.73944 ( PROT ASP 244 OD1 ) 0.73944 ( PROT ASP 244 OD2 ) 0.73944 ( PROT ASP 244 C ) 0.92430 ( PROT ASP 244 O ) 0.92430 ( PROT LYS 245 N ) 0.92430 ( PROT LYS 245 H ) 0.73944 ( PROT LYS 245 CA ) 0.92430 ( PROT LYS 245 CB ) 0.73944 ( PROT LYS 245 CG ) 0.73944 ( PROT LYS 245 CD ) 0.73944 ( PROT LYS 245 CE ) 0.73944 ( PROT LYS 245 NZ ) 0.73944 ( PROT LYS 245 HZ1 ) 0.73944 ( PROT LYS 245 HZ2 ) 0.73944 ( PROT LYS 245 HZ3 ) 0.73944 ( PROT LYS 245 C ) 0.92430 ( PROT LYS 245 O ) 0.92430 ( PROT GLN 246 N ) 0.92430 ( PROT GLN 246 H ) 0.73944 ( PROT GLN 246 CA ) 0.92430 ( PROT GLN 246 CB ) 0.73944 ( PROT GLN 246 CG ) 0.73944 ( PROT GLN 246 CD ) 0.73944 ( PROT GLN 246 OE1 ) 0.73944 ( PROT GLN 246 NE2 ) 0.73944 ( PROT GLN 246 HE21 ) 0.73944 ( PROT GLN 246 HE22 ) 0.73944 ( PROT GLN 246 C ) 0.92430 ( PROT GLN 246 O ) 0.92430 ( PROT ASP 247 N ) 0.92430 ( PROT ASP 247 H ) 0.73944 ( PROT ASP 247 CA ) 0.92430 ( PROT ASP 247 CB ) 0.73944 ( PROT ASP 247 CG ) 0.73944 ( PROT ASP 247 OD1 ) 0.73944 ( PROT ASP 247 OD2 ) 0.73944 ( PROT ASP 247 C ) 0.92430 ( PROT ASP 247 O ) 0.92430 ( PROT GLU 248 N ) 0.92430 ( PROT GLU 248 H ) 0.73944 ( PROT GLU 248 CA ) 0.92430 ( PROT GLU 248 CB ) 0.73944 ( PROT GLU 248 CG ) 0.73944 ( PROT GLU 248 CD ) 0.73944 ( PROT GLU 248 OE1 ) 0.73944 ( PROT GLU 248 OE2 ) 0.73944 ( PROT GLU 248 C ) 0.92430 ( PROT GLU 248 O ) 0.92430 ( PROT GLU 249 N ) 0.92430 ( PROT GLU 249 H ) 0.73944 ( PROT GLU 249 CA ) 0.92430 ( PROT GLU 249 CB ) 0.73944 ( PROT GLU 249 CG ) 0.73944 ( PROT GLU 249 CD ) 0.73944 ( PROT GLU 249 OE1 ) 0.73944 ( PROT GLU 249 OE2 ) 0.73944 ( PROT GLU 249 C ) 0.92430 ( PROT GLU 249 OT1 ) 0.73944 ( PROT GLU 249 OT2 ) 0.73944 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36018 35.19910 108.53847 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00021 -0.00008 0.00078 ROTATION MATRIX 1.000000 -0.000062 0.000024 0.000062 1.000000 0.000030 -0.000024 -0.000030 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 546.2366 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.473729 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.4737" Parameter: A <- "0.4737" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41784 35.26915 108.71639 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00321 0.00550 -0.00244 ROTATION MATRIX 1.000000 -0.000291 -0.000337 0.000291 1.000000 -0.000388 0.000337 0.000388 1.000000 AXIS OF ROTATION IS -0.656608 0.571003 -0.492769 ANGLE IS 0.03 TOTAL SQUARE DIFF IS 60.4226 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.492606 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.4737" RDCMND substituted energy or value "?RMS" to " 0.4926" Parameter: A <- "0.4737 0.4926" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *7800 0.4737 0.4926 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 697.58" Parameter: H <- "697.58" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2850.36290 697.57552 0.70238 ENER INTERN> 95.62307 368.66439 0.00000 269.30995 51.37891 ENER EXTERN> -2262.59687 -1372.74234 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2850.36" Parameter: B <- "-2850.36" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1372.74" Parameter: C <- "-1372.74" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2262.60" Parameter: C <- "-3635.34" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3635.34" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 95.62" Parameter: D <- "95.62" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 368.66" Parameter: D <- " 464.28" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 269.31" Parameter: D <- " 733.59" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 51.38" Parameter: D <- " 784.97" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 784.97" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 7800 ENER= -2850.36 GRMS= 0.70 ELEC= -1372.74 VDW= -2262.60 RDTITL> *EXTERNAL= -3635.34 INTERNAL= 784.97 USER= 0.00 HARM= 697.58 RDTITL> *BOND= 95.62 ANGL= 368.66 DIHE= 269.31 IMPR= 51.38 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505472 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505540 ATOM PAIRS WERE FOUND FOR ATOM LIST 37082 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2396.69400 -453.66890 0.24750 0.02000 MINI INTERN> 95.62307 368.66439 0.00000 269.30995 51.37891 MINI EXTERN> -2262.59687 -1372.74234 0.00000 0.00000 0.00000 MINI CONSTR> 453.66890 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2317.28355 -79.41045 8.62734 0.00360 MINI INTERN> 165.15636 358.53374 0.00000 271.37623 57.53790 MINI EXTERN> -2261.84428 -1385.72822 0.00000 0.00000 0.00000 MINI CONSTR> 477.68473 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505552 ATOM PAIRS WERE FOUND FOR ATOM LIST 37090 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -2403.38475 86.10120 1.01538 0.00065 MINI INTERN> 84.99150 358.12490 0.00000 271.77526 53.20281 MINI EXTERN> -2263.96090 -1385.75969 0.00000 0.00000 0.00000 MINI CONSTR> 478.24137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2405.06967 1.68492 0.47828 0.00028 MINI INTERN> 83.84717 358.46604 0.00000 272.36059 52.37484 MINI EXTERN> -2264.75670 -1386.01198 0.00000 0.00000 0.00000 MINI CONSTR> 478.65036 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505561 ATOM PAIRS WERE FOUND FOR ATOM LIST 37091 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -2405.48263 0.41297 0.46334 0.00029 MINI INTERN> 84.11481 358.05491 0.00000 272.45178 52.15819 MINI EXTERN> -2265.16088 -1386.19857 0.00000 0.00000 0.00000 MINI CONSTR> 479.09713 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2406.07367 0.59104 0.14469 0.00013 MINI INTERN> 83.99200 357.92609 0.00000 272.12752 52.09198 MINI EXTERN> -2265.46539 -1386.39136 0.00000 0.00000 0.00000 MINI CONSTR> 479.64549 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505574 ATOM PAIRS WERE FOUND FOR ATOM LIST 37085 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -2406.35352 0.27985 0.10156 0.00013 MINI INTERN> 84.02894 357.60774 0.00000 272.22694 51.96133 MINI EXTERN> -2265.70650 -1386.73751 0.00000 0.00000 0.00000 MINI CONSTR> 480.26554 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2406.68044 0.32692 0.17762 0.00013 MINI INTERN> 83.88945 357.47792 0.00000 272.16776 51.86232 MINI EXTERN> -2266.00414 -1387.25234 0.00000 0.00000 0.00000 MINI CONSTR> 481.17858 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505576 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -2406.96041 0.27997 0.13038 0.00014 MINI INTERN> 83.86157 357.17259 0.00000 272.22748 51.77250 MINI EXTERN> -2266.22621 -1387.69258 0.00000 0.00000 0.00000 MINI CONSTR> 481.92423 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2407.23191 0.27150 0.13811 0.00014 MINI INTERN> 83.74909 356.97818 0.00000 272.22598 51.69843 MINI EXTERN> -2266.45005 -1388.17894 0.00000 0.00000 0.00000 MINI CONSTR> 482.74540 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505560 ATOM PAIRS WERE FOUND FOR ATOM LIST 37089 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -2407.44685 0.21494 0.22376 0.00015 MINI INTERN> 83.66184 356.84133 0.00000 272.15293 51.67821 MINI EXTERN> -2266.65099 -1388.65573 0.00000 0.00000 0.00000 MINI CONSTR> 483.52557 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2407.67783 0.23097 0.24613 0.00016 MINI INTERN> 83.42424 356.79574 0.00000 272.15585 51.58733 MINI EXTERN> -2266.84253 -1389.12240 0.00000 0.00000 0.00000 MINI CONSTR> 484.32394 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505564 ATOM PAIRS WERE FOUND FOR ATOM LIST 37093 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -2407.88716 0.20934 0.25422 0.00016 MINI INTERN> 83.43983 356.49466 0.00000 272.15838 51.56939 MINI EXTERN> -2267.01701 -1389.55277 0.00000 0.00000 0.00000 MINI CONSTR> 485.02035 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2408.10042 0.21326 0.24174 0.00017 MINI INTERN> 83.40912 356.22918 0.00000 272.18427 51.52734 MINI EXTERN> -2267.18469 -1389.96881 0.00000 0.00000 0.00000 MINI CONSTR> 485.70316 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505570 ATOM PAIRS WERE FOUND FOR ATOM LIST 37094 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -2408.31013 0.20971 0.26108 0.00017 MINI INTERN> 83.18004 356.21216 0.00000 272.15004 51.46254 MINI EXTERN> -2267.35966 -1390.42974 0.00000 0.00000 0.00000 MINI CONSTR> 486.47449 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2408.56959 0.25946 0.08625 0.00007 MINI INTERN> 83.38166 355.51256 0.00000 272.39601 51.37143 MINI EXTERN> -2267.53489 -1390.79896 0.00000 0.00000 0.00000 MINI CONSTR> 487.10259 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505590 ATOM PAIRS WERE FOUND FOR ATOM LIST 37097 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -2408.67845 0.10886 0.27475 0.00019 MINI INTERN> 83.16333 355.72626 0.00000 272.13692 51.41987 MINI EXTERN> -2267.66985 -1391.23836 0.00000 0.00000 0.00000 MINI CONSTR> 487.78339 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2408.95423 0.27578 0.08659 0.00008 MINI INTERN> 83.23080 355.13934 0.00000 272.39499 51.29304 MINI EXTERN> -2267.85231 -1391.62792 0.00000 0.00000 0.00000 MINI CONSTR> 488.46783 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505605 ATOM PAIRS WERE FOUND FOR ATOM LIST 37097 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -2409.03518 0.08095 0.29252 0.00020 MINI INTERN> 82.99340 355.43465 0.00000 272.08959 51.35531 MINI EXTERN> -2267.97178 -1392.05598 0.00000 0.00000 0.00000 MINI CONSTR> 489.11962 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2409.21544 0.18025 0.31196 0.00021 MINI INTERN> 82.81611 355.37948 0.00000 272.07071 51.28925 MINI EXTERN> -2268.12155 -1392.50222 0.00000 0.00000 0.00000 MINI CONSTR> 489.85278 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505603 ATOM PAIRS WERE FOUND FOR ATOM LIST 37091 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -2409.49392 0.27849 0.10762 0.00009 MINI INTERN> 83.01588 354.61121 0.00000 272.38755 51.17436 MINI EXTERN> -2268.31839 -1392.83922 0.00000 0.00000 0.00000 MINI CONSTR> 490.47469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -2409.64001 0.14609 0.07689 0.00009 MINI INTERN> 82.95717 354.50602 0.00000 272.33532 51.16579 MINI EXTERN> -2268.42805 -1393.16509 0.00000 0.00000 0.00000 MINI CONSTR> 490.98883 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505596 ATOM PAIRS WERE FOUND FOR ATOM LIST 37086 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -2409.80011 0.16011 0.12834 0.00010 MINI INTERN> 82.93776 354.24979 0.00000 272.39289 51.11038 MINI EXTERN> -2268.59189 -1393.55829 0.00000 0.00000 0.00000 MINI CONSTR> 491.65924 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -2409.94300 0.14288 0.07262 0.00010 MINI INTERN> 82.80574 354.25515 0.00000 272.30318 51.10224 MINI EXTERN> -2268.68878 -1393.86775 0.00000 0.00000 0.00000 MINI CONSTR> 492.14722 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505592 ATOM PAIRS WERE FOUND FOR ATOM LIST 37083 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -2410.09632 0.15332 0.14665 0.00010 MINI INTERN> 82.81589 353.94975 0.00000 272.38921 51.04055 MINI EXTERN> -2268.86181 -1394.26684 0.00000 0.00000 0.00000 MINI CONSTR> 492.83693 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -2410.25405 0.15773 0.09771 0.00011 MINI INTERN> 82.76127 353.84670 0.00000 272.30999 51.03723 MINI EXTERN> -2268.97786 -1394.61252 0.00000 0.00000 0.00000 MINI CONSTR> 493.38115 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505598 ATOM PAIRS WERE FOUND FOR ATOM LIST 37078 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -2410.37728 0.12323 0.16542 0.00011 MINI INTERN> 82.64174 353.75636 0.00000 272.34737 50.96815 MINI EXTERN> -2269.12424 -1394.95002 0.00000 0.00000 0.00000 MINI CONSTR> 493.98336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -2410.50408 0.12680 0.17689 0.00012 MINI INTERN> 82.76328 353.43328 0.00000 272.35608 50.96874 MINI EXTERN> -2269.24737 -1395.27351 0.00000 0.00000 0.00000 MINI CONSTR> 494.49542 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505598 ATOM PAIRS WERE FOUND FOR ATOM LIST 37077 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -2410.62801 0.12393 0.18347 0.00012 MINI INTERN> 82.58804 353.45333 0.00000 272.33446 50.91458 MINI EXTERN> -2269.36437 -1395.58405 0.00000 0.00000 0.00000 MINI CONSTR> 495.03001 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -2410.74842 0.12041 0.19860 0.00012 MINI INTERN> 82.71397 353.14012 0.00000 272.33388 50.91924 MINI EXTERN> -2269.48391 -1395.90161 0.00000 0.00000 0.00000 MINI CONSTR> 495.52989 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505607 ATOM PAIRS WERE FOUND FOR ATOM LIST 37076 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -2410.86974 0.12132 0.18777 0.00013 MINI INTERN> 82.47209 353.25784 0.00000 272.28591 50.86167 MINI EXTERN> -2269.58808 -1396.19048 0.00000 0.00000 0.00000 MINI CONSTR> 496.03131 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -2410.98321 0.11347 0.20746 0.00013 MINI INTERN> 82.68375 352.88076 0.00000 272.26272 50.89375 MINI EXTERN> -2269.69879 -1396.49887 0.00000 0.00000 0.00000 MINI CONSTR> 496.49346 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505604 ATOM PAIRS WERE FOUND FOR ATOM LIST 37071 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -2411.13072 0.14750 0.06531 0.00006 MINI INTERN> 82.33874 353.16904 0.00000 272.09364 50.87547 MINI EXTERN> -2269.76289 -1396.77154 0.00000 0.00000 0.00000 MINI CONSTR> 496.92682 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -2411.19502 0.06430 0.21748 0.00014 MINI INTERN> 82.30930 353.00299 0.00000 272.21135 50.78178 MINI EXTERN> -2269.91183 -1397.05174 0.00000 0.00000 0.00000 MINI CONSTR> 497.46313 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505617 ATOM PAIRS WERE FOUND FOR ATOM LIST 37077 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -2411.28908 0.09406 0.25520 0.00015 MINI INTERN> 82.66576 352.49077 0.00000 272.19089 50.84331 MINI EXTERN> -2270.01344 -1397.34410 0.00000 0.00000 0.00000 MINI CONSTR> 497.87773 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -2411.39147 0.10239 0.25410 0.00015 MINI INTERN> 82.60721 352.40262 0.00000 272.18916 50.80622 MINI EXTERN> -2270.12064 -1397.61456 0.00000 0.00000 0.00000 MINI CONSTR> 498.33853 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505616 ATOM PAIRS WERE FOUND FOR ATOM LIST 37075 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -2411.49776 0.10629 0.23941 0.00016 MINI INTERN> 82.33849 352.54583 0.00000 272.17121 50.72926 MINI EXTERN> -2270.22594 -1397.88045 0.00000 0.00000 0.00000 MINI CONSTR> 498.82384 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -2411.67244 0.17468 0.07586 0.00007 MINI INTERN> 82.13415 352.66530 0.00000 271.96644 50.76466 MINI EXTERN> -2270.29149 -1398.17231 0.00000 0.00000 0.00000 MINI CONSTR> 499.26082 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505622 ATOM PAIRS WERE FOUND FOR ATOM LIST 37075 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -2411.76515 0.09271 0.05921 0.00007 MINI INTERN> 82.10214 352.55847 0.00000 271.97097 50.73417 MINI EXTERN> -2270.38678 -1398.40289 0.00000 0.00000 0.00000 MINI CONSTR> 499.65876 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -2411.86327 0.09812 0.06256 0.00007 MINI INTERN> 82.06367 352.46918 0.00000 271.94298 50.71396 MINI EXTERN> -2270.48549 -1398.66351 0.00000 0.00000 0.00000 MINI CONSTR> 500.09594 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505622 ATOM PAIRS WERE FOUND FOR ATOM LIST 37076 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -2411.95984 0.09657 0.10311 0.00008 MINI INTERN> 82.03649 352.38473 0.00000 271.88341 50.70828 MINI EXTERN> -2270.58485 -1398.95032 0.00000 0.00000 0.00000 MINI CONSTR> 500.56243 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -2412.05515 0.09532 0.08038 0.00008 MINI INTERN> 81.96131 352.32859 0.00000 271.87747 50.67034 MINI EXTERN> -2270.68220 -1399.18439 0.00000 0.00000 0.00000 MINI CONSTR> 500.97372 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505629 ATOM PAIRS WERE FOUND FOR ATOM LIST 37075 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -2412.14219 0.08704 0.09231 0.00008 MINI INTERN> 81.93077 352.24617 0.00000 271.84618 50.65413 MINI EXTERN> -2270.77410 -1399.42567 0.00000 0.00000 0.00000 MINI CONSTR> 501.38034 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -2412.22745 0.08526 0.10008 0.00009 MINI INTERN> 81.93268 352.12730 0.00000 271.82198 50.64202 MINI EXTERN> -2270.86568 -1399.66133 0.00000 0.00000 0.00000 MINI CONSTR> 501.77558 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505629 ATOM PAIRS WERE FOUND FOR ATOM LIST 37078 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -2412.30651 0.07906 0.13065 0.00009 MINI INTERN> 81.88135 352.08250 0.00000 271.77758 50.62582 MINI EXTERN> -2270.95482 -1399.90307 0.00000 0.00000 0.00000 MINI CONSTR> 502.18413 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -2412.39715 0.09064 0.13284 0.00009 MINI INTERN> 81.92214 351.91219 0.00000 271.75923 50.61687 MINI EXTERN> -2271.05195 -1400.15525 0.00000 0.00000 0.00000 MINI CONSTR> 502.59963 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505629 ATOM PAIRS WERE FOUND FOR ATOM LIST 37079 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -2412.47295 0.07580 0.15713 0.00010 MINI INTERN> 81.73730 352.01301 0.00000 271.71743 50.56938 MINI EXTERN> -2271.13957 -1400.38195 0.00000 0.00000 0.00000 MINI CONSTR> 503.01145 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -2412.55315 0.08020 0.14193 0.00010 MINI INTERN> 81.83709 351.78806 0.00000 271.70983 50.57394 MINI EXTERN> -2271.22412 -1400.59132 0.00000 0.00000 0.00000 MINI CONSTR> 503.35337 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505630 ATOM PAIRS WERE FOUND FOR ATOM LIST 37081 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -2412.63032 0.07716 0.17129 0.00010 MINI INTERN> 81.68009 351.86020 0.00000 271.66216 50.53258 MINI EXTERN> -2271.31553 -1400.83539 0.00000 0.00000 0.00000 MINI CONSTR> 503.78558 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -2412.70772 0.07741 0.15403 0.00011 MINI INTERN> 81.75463 351.66621 0.00000 271.65418 50.53198 MINI EXTERN> -2271.39736 -1401.03413 0.00000 0.00000 0.00000 MINI CONSTR> 504.11676 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505626 ATOM PAIRS WERE FOUND FOR ATOM LIST 37083 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -2412.78793 0.08021 0.16444 0.00011 MINI INTERN> 81.82329 351.48435 0.00000 271.62846 50.53066 MINI EXTERN> -2271.48999 -1401.27443 0.00000 0.00000 0.00000 MINI CONSTR> 504.50973 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -2412.88716 0.09923 0.05400 0.00005 MINI INTERN> 81.76182 351.37083 0.00000 271.69862 50.46358 MINI EXTERN> -2271.59184 -1401.44432 0.00000 0.00000 0.00000 MINI CONSTR> 504.85414 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505624 ATOM PAIRS WERE FOUND FOR ATOM LIST 37086 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -2412.92536 0.03820 0.17558 0.00012 MINI INTERN> 81.62951 351.50518 0.00000 271.56781 50.46894 MINI EXTERN> -2271.64945 -1401.66939 0.00000 0.00000 0.00000 MINI CONSTR> 505.22204 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -2412.98722 0.06186 0.20977 0.00012 MINI INTERN> 81.93447 351.06166 0.00000 271.59773 50.49312 MINI EXTERN> -2271.74307 -1401.87990 0.00000 0.00000 0.00000 MINI CONSTR> 505.54876 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505632 ATOM PAIRS WERE FOUND FOR ATOM LIST 37083 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -2413.10038 0.11316 0.05781 0.00005 MINI INTERN> 81.70158 351.13812 0.00000 271.63032 50.40957 MINI EXTERN> -2271.83723 -1402.04837 0.00000 0.00000 0.00000 MINI CONSTR> 505.90561 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -2413.16259 0.06221 0.04970 0.00006 MINI INTERN> 81.66021 351.10263 0.00000 271.59794 50.39469 MINI EXTERN> -2271.90484 -1402.22401 0.00000 0.00000 0.00000 MINI CONSTR> 506.21079 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505643 ATOM PAIRS WERE FOUND FOR ATOM LIST 37078 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -2413.22771 0.06512 0.05039 0.00006 MINI INTERN> 81.64761 351.02463 0.00000 271.57609 50.37879 MINI EXTERN> -2271.98124 -1402.41100 0.00000 0.00000 0.00000 MINI CONSTR> 506.53739 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -2413.29378 0.06606 0.04776 0.00006 MINI INTERN> 81.62852 350.95353 0.00000 271.55014 50.36330 MINI EXTERN> -2272.05777 -1402.60010 0.00000 0.00000 0.00000 MINI CONSTR> 506.86860 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505647 ATOM PAIRS WERE FOUND FOR ATOM LIST 37075 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -2413.36173 0.06796 0.04918 0.00006 MINI INTERN> 81.59846 350.88919 0.00000 271.52604 50.34291 MINI EXTERN> -2272.13881 -1402.79605 0.00000 0.00000 0.00000 MINI CONSTR> 507.21652 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -2413.42594 0.06421 0.08742 0.00006 MINI INTERN> 81.61316 350.76393 0.00000 271.52743 50.31715 MINI EXTERN> -2272.23164 -1402.99910 0.00000 0.00000 0.00000 MINI CONSTR> 507.58312 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505655 ATOM PAIRS WERE FOUND FOR ATOM LIST 37078 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -2413.49148 0.06554 0.05960 0.00007 MINI INTERN> 81.55124 350.75128 0.00000 271.48331 50.30254 MINI EXTERN> -2272.29832 -1403.17488 0.00000 0.00000 0.00000 MINI CONSTR> 507.89334 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -2413.55200 0.06052 0.07343 0.00007 MINI INTERN> 81.57002 350.63793 0.00000 271.47008 50.28799 MINI EXTERN> -2272.37746 -1403.35871 0.00000 0.00000 0.00000 MINI CONSTR> 508.21816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505655 ATOM PAIRS WERE FOUND FOR ATOM LIST 37076 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -2413.61151 0.05951 0.07886 0.00007 MINI INTERN> 81.51421 350.61418 0.00000 271.44261 50.26437 MINI EXTERN> -2272.45090 -1403.53527 0.00000 0.00000 0.00000 MINI CONSTR> 508.53930 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -2413.66198 0.05047 0.10726 0.00007 MINI INTERN> 81.55570 350.48575 0.00000 271.43602 50.25228 MINI EXTERN> -2272.52585 -1403.70486 0.00000 0.00000 0.00000 MINI CONSTR> 508.83898 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505659 ATOM PAIRS WERE FOUND FOR ATOM LIST 37076 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -2413.71836 0.05638 0.12077 0.00008 MINI INTERN> 81.43533 350.53630 0.00000 271.40147 50.21728 MINI EXTERN> -2272.59764 -1403.87762 0.00000 0.00000 0.00000 MINI CONSTR> 509.16651 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -2413.77057 0.05221 0.12428 0.00008 MINI INTERN> 81.46017 350.43199 0.00000 271.38426 50.20798 MINI EXTERN> -2272.66581 -1404.04038 0.00000 0.00000 0.00000 MINI CONSTR> 509.45122 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505660 ATOM PAIRS WERE FOUND FOR ATOM LIST 37076 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -2413.82295 0.05237 0.13031 0.00008 MINI INTERN> 81.53872 350.26768 0.00000 271.36901 50.20954 MINI EXTERN> -2272.73466 -1404.20535 0.00000 0.00000 0.00000 MINI CONSTR> 509.73213 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -2413.87593 0.05298 0.12421 0.00009 MINI INTERN> 81.42330 350.32323 0.00000 271.33250 50.17988 MINI EXTERN> -2272.79563 -1404.35659 0.00000 0.00000 0.00000 MINI CONSTR> 510.01737 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505664 ATOM PAIRS WERE FOUND FOR ATOM LIST 37081 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -2413.92682 0.05090 0.13684 0.00009 MINI INTERN> 81.57082 350.08459 0.00000 271.31809 50.19617 MINI EXTERN> -2272.86376 -1404.52053 0.00000 0.00000 0.00000 MINI CONSTR> 510.28779 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -2413.99250 0.06568 0.04291 0.00004 MINI INTERN> 81.40664 350.19645 0.00000 271.25010 50.17698 MINI EXTERN> -2272.90850 -1404.65580 0.00000 0.00000 0.00000 MINI CONSTR> 510.54163 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505671 ATOM PAIRS WERE FOUND FOR ATOM LIST 37082 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -2414.02155 0.02905 0.14559 0.00010 MINI INTERN> 81.33467 350.20865 0.00000 271.25442 50.12920 MINI EXTERN> -2272.98732 -1404.81637 0.00000 0.00000 0.00000 MINI CONSTR> 510.85520 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -2414.06588 0.04433 0.16422 0.00010 MINI INTERN> 81.57614 349.87300 0.00000 271.24844 50.16228 MINI EXTERN> -2273.05208 -1404.97089 0.00000 0.00000 0.00000 MINI CONSTR> 511.09723 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505673 ATOM PAIRS WERE FOUND FOR ATOM LIST 37084 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -2414.11564 0.04976 0.15350 0.00010 MINI INTERN> 81.44460 349.94462 0.00000 271.22219 50.12300 MINI EXTERN> -2273.11573 -1405.11871 0.00000 0.00000 0.00000 MINI CONSTR> 511.38440 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -2414.16059 0.04495 0.17040 0.00011 MINI INTERN> 81.25296 350.08963 0.00000 271.17814 50.07801 MINI EXTERN> -2273.17720 -1405.26608 0.00000 0.00000 0.00000 MINI CONSTR> 511.68395 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505667 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -2414.23897 0.07839 0.04964 0.00005 MINI INTERN> 81.33456 349.90756 0.00000 271.13058 50.10501 MINI EXTERN> -2273.22715 -1405.40406 0.00000 0.00000 0.00000 MINI CONSTR> 511.91451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -2414.28181 0.04284 0.04026 0.00005 MINI INTERN> 81.31292 349.86488 0.00000 271.11427 50.08819 MINI EXTERN> -2273.28323 -1405.53097 0.00000 0.00000 0.00000 MINI CONSTR> 512.15214 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505659 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -2414.32785 0.04603 0.04201 0.00005 MINI INTERN> 81.30312 349.80559 0.00000 271.09057 50.07503 MINI EXTERN> -2273.34402 -1405.67237 0.00000 0.00000 0.00000 MINI CONSTR> 512.41423 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -2414.37307 0.04522 0.04107 0.00005 MINI INTERN> 81.29746 349.74247 0.00000 271.06891 50.06197 MINI EXTERN> -2273.40417 -1405.81103 0.00000 0.00000 0.00000 MINI CONSTR> 512.67132 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505657 ATOM PAIRS WERE FOUND FOR ATOM LIST 37087 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -2414.41885 0.04578 0.07214 0.00005 MINI INTERN> 81.27137 349.70220 0.00000 271.03211 50.04817 MINI EXTERN> -2273.46871 -1405.96573 0.00000 0.00000 0.00000 MINI CONSTR> 512.96175 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -2414.46434 0.04549 0.05118 0.00005 MINI INTERN> 81.28510 349.61652 0.00000 271.01865 50.03666 MINI EXTERN> -2273.52715 -1406.09642 0.00000 0.00000 0.00000 MINI CONSTR> 513.20231 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505662 ATOM PAIRS WERE FOUND FOR ATOM LIST 37093 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -2414.50670 0.04236 0.06073 0.00006 MINI INTERN> 81.25173 349.58769 0.00000 270.99086 50.02008 MINI EXTERN> -2273.58529 -1406.23101 0.00000 0.00000 0.00000 MINI CONSTR> 513.45924 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -2414.55080 0.04410 0.05785 0.00006 MINI INTERN> 81.24764 349.52383 0.00000 270.96863 50.00704 MINI EXTERN> -2273.64473 -1406.36681 0.00000 0.00000 0.00000 MINI CONSTR> 513.71360 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505662 ATOM PAIRS WERE FOUND FOR ATOM LIST 37090 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -2414.58783 0.03703 0.09021 0.00006 MINI INTERN> 81.21791 349.49808 0.00000 270.93589 49.99239 MINI EXTERN> -2273.70179 -1406.50086 0.00000 0.00000 0.00000 MINI CONSTR> 513.97055 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -2414.62931 0.04148 0.09649 0.00006 MINI INTERN> 81.28142 349.36204 0.00000 270.91952 49.99064 MINI EXTERN> -2273.76130 -1406.63601 0.00000 0.00000 0.00000 MINI CONSTR> 514.21438 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505664 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -2414.66713 0.03783 0.10114 0.00007 MINI INTERN> 81.20234 349.38908 0.00000 270.88929 49.96636 MINI EXTERN> -2273.81428 -1406.75678 0.00000 0.00000 0.00000 MINI CONSTR> 514.45685 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -2414.70683 0.03970 0.10752 0.00007 MINI INTERN> 81.24211 349.28167 0.00000 270.86977 49.96113 MINI EXTERN> -2273.87204 -1406.88763 0.00000 0.00000 0.00000 MINI CONSTR> 514.69816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505673 ATOM PAIRS WERE FOUND FOR ATOM LIST 37088 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -2414.74495 0.03812 0.10272 0.00007 MINI INTERN> 81.15563 349.31682 0.00000 270.84335 49.93476 MINI EXTERN> -2273.92246 -1407.00087 0.00000 0.00000 0.00000 MINI CONSTR> 514.92782 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -2414.78154 0.03659 0.11383 0.00007 MINI INTERN> 81.28129 349.11702 0.00000 270.83540 49.94326 MINI EXTERN> -2273.97904 -1407.12604 0.00000 0.00000 0.00000 MINI CONSTR> 515.14658 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505672 ATOM PAIRS WERE FOUND FOR ATOM LIST 37089 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -2414.81899 0.03745 0.10707 0.00008 MINI INTERN> 81.20409 349.14244 0.00000 270.80596 49.92014 MINI EXTERN> -2274.02899 -1407.23848 0.00000 0.00000 0.00000 MINI CONSTR> 515.37585 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -2414.86677 0.04777 0.03676 0.00003 MINI INTERN> 81.14713 349.13147 0.00000 270.79943 49.89320 MINI EXTERN> -2274.08082 -1407.34955 0.00000 0.00000 0.00000 MINI CONSTR> 515.59238 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505674 ATOM PAIRS WERE FOUND FOR ATOM LIST 37089 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -2414.88726 0.02049 0.12199 0.00008 MINI INTERN> 81.20848 349.02428 0.00000 270.76329 49.89825 MINI EXTERN> -2274.13150 -1407.46737 0.00000 0.00000 0.00000 MINI CONSTR> 515.81730 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -2414.93849 0.05123 0.03935 0.00004 MINI INTERN> 81.13218 349.03171 0.00000 270.75618 49.86801 MINI EXTERN> -2274.18268 -1407.57797 0.00000 0.00000 0.00000 MINI CONSTR> 516.03408 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505681 ATOM PAIRS WERE FOUND FOR ATOM LIST 37093 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -2414.95211 0.01362 0.13808 0.00009 MINI INTERN> 81.02605 349.11754 0.00000 270.70724 49.84386 MINI EXTERN> -2274.22757 -1407.68199 0.00000 0.00000 0.00000 MINI CONSTR> 516.26276 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -2415.00704 0.05493 0.04227 0.00004 MINI INTERN> 81.11067 348.94380 0.00000 270.71261 49.84227 MINI EXTERN> -2274.28072 -1407.79724 0.00000 0.00000 0.00000 MINI CONSTR> 516.46156 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505685 ATOM PAIRS WERE FOUND FOR ATOM LIST 37093 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -2415.01748 0.01044 0.14094 0.00009 MINI INTERN> 81.05239 348.97783 0.00000 270.66676 49.82720 MINI EXTERN> -2274.32441 -1407.89549 0.00000 0.00000 0.00000 MINI CONSTR> 516.67823 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -2415.07438 0.05690 0.05013 0.00004 MINI INTERN> 81.07761 348.86918 0.00000 270.66782 49.81384 MINI EXTERN> -2274.37863 -1408.01526 0.00000 0.00000 0.00000 MINI CONSTR> 516.89105 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505687 ATOM PAIRS WERE FOUND FOR ATOM LIST 37093 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -2415.10399 0.02961 0.03520 0.00004 MINI INTERN> 81.08591 348.81260 0.00000 270.64780 49.80768 MINI EXTERN> -2274.41841 -1408.10372 0.00000 0.00000 0.00000 MINI CONSTR> 517.06415 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -2415.13828 0.03429 0.05769 0.00004 MINI INTERN> 81.06271 348.77956 0.00000 270.62526 49.78909 MINI EXTERN> -2274.47265 -1408.22396 0.00000 0.00000 0.00000 MINI CONSTR> 517.30171 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505679 ATOM PAIRS WERE FOUND FOR ATOM LIST 37092 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -2415.16812 0.02984 0.03437 0.00005 MINI INTERN> 81.06979 348.72390 0.00000 270.60442 49.78353 MINI EXTERN> -2274.51114 -1408.30860 0.00000 0.00000 0.00000 MINI CONSTR> 517.46997 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -2415.20003 0.03191 0.06827 0.00005 MINI INTERN> 81.07545 348.66174 0.00000 270.58507 49.76891 MINI EXTERN> -2274.56553 -1408.42903 0.00000 0.00000 0.00000 MINI CONSTR> 517.70336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505678 ATOM PAIRS WERE FOUND FOR ATOM LIST 37094 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -2415.23238 0.03235 0.05159 0.00005 MINI INTERN> 81.02459 348.66569 0.00000 270.55824 49.75156 MINI EXTERN> -2274.60778 -1408.52219 0.00000 0.00000 0.00000 MINI CONSTR> 517.89752 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -2415.23238 0.03235 0.05159 0.00006 STPD INTERN> 81.02459 348.66569 0.00000 270.55824 49.75156 STPD EXTERN> -2274.60778 -1408.52219 0.00000 0.00000 0.00000 STPD CONSTR> 517.89752 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505678 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 505678 ATOM PAIRS WERE FOUND FOR ATOM LIST 37094 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2415.23238 0.03235 0.05159 0.00000 MINI INTERN> 81.02459 348.66569 0.00000 270.55824 49.75156 MINI EXTERN> -2274.60778 -1408.52219 0.00000 0.00000 0.00000 MINI CONSTR> 517.89752 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2417.31938 2.08700 0.15161 0.15862 MINI INTERN> 80.48539 342.86430 0.00000 267.70178 48.55649 MINI EXTERN> -2280.00194 -1420.17730 0.00000 0.00000 0.00000 MINI CONSTR> 543.25192 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -2417.51824 0.19886 0.09855 0.02608 MINI INTERN> 79.80687 343.31973 0.00000 267.31726 48.07815 MINI EXTERN> -2280.19438 -1421.58954 0.00000 0.00000 0.00000 MINI CONSTR> 545.74367 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2418.12896 0.61072 0.26302 0.14763 MINI INTERN> 80.32624 341.58123 0.00000 265.97428 47.47108 MINI EXTERN> -2280.59328 -1424.03433 0.00000 0.00000 0.00000 MINI CONSTR> 551.14582 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -2419.40605 1.27709 0.29000 0.23159 MINI INTERN> 80.70632 338.39791 0.00000 265.07324 46.04793 MINI EXTERN> -2284.84012 -1427.87730 0.00000 0.00000 0.00000 MINI CONSTR> 563.08597 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2419.79491 0.38886 0.15520 0.05601 MINI INTERN> 79.15925 338.43780 0.00000 265.57476 45.98891 MINI EXTERN> -2287.46387 -1428.77288 0.00000 0.00000 0.00000 MINI CONSTR> 567.28111 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -2419.97570 0.18078 0.13889 0.03608 MINI INTERN> 78.60040 337.95298 0.00000 265.75996 46.09759 MINI EXTERN> -2288.26043 -1428.98072 0.00000 0.00000 0.00000 MINI CONSTR> 568.85451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2420.16949 0.19379 0.15867 0.04641 MINI INTERN> 77.95626 338.10394 0.00000 265.79092 46.43299 MINI EXTERN> -2288.54834 -1429.31850 0.00000 0.00000 0.00000 MINI CONSTR> 569.41324 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -2420.42148 0.25198 0.18625 0.06561 MINI INTERN> 78.44125 338.45221 0.00000 265.82531 46.65725 MINI EXTERN> -2288.83532 -1429.44173 0.00000 0.00000 0.00000 MINI CONSTR> 568.47954 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2420.72597 0.30449 0.18727 0.07658 MINI INTERN> 79.03267 338.89099 0.00000 266.54575 46.80042 MINI EXTERN> -2289.35708 -1429.31268 0.00000 0.00000 0.00000 MINI CONSTR> 566.67397 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2420.97897 0.25300 0.16044 0.05522 MINI INTERN> 79.53342 339.38953 0.00000 267.05771 46.89366 MINI EXTERN> -2289.46284 -1429.51394 0.00000 0.00000 0.00000 MINI CONSTR> 565.12350 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2421.19222 0.21326 0.17768 0.05236 MINI INTERN> 79.89038 340.65362 0.00000 267.12117 46.73452 MINI EXTERN> -2289.61762 -1429.74205 0.00000 0.00000 0.00000 MINI CONSTR> 563.76776 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -2421.49220 0.29998 0.19454 0.09205 MINI INTERN> 80.74648 341.67111 0.00000 267.08073 46.85651 MINI EXTERN> -2289.99641 -1429.34635 0.00000 0.00000 0.00000 MINI CONSTR> 561.49572 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2421.79195 0.29975 0.19079 0.08081 MINI INTERN> 80.78336 341.80081 0.00000 267.39745 47.14271 MINI EXTERN> -2289.82017 -1428.35902 0.00000 0.00000 0.00000 MINI CONSTR> 559.26292 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -2422.06017 0.26821 0.18168 0.06917 MINI INTERN> 80.42441 341.58540 0.00000 267.56072 47.35294 MINI EXTERN> -2289.03103 -1427.49712 0.00000 0.00000 0.00000 MINI CONSTR> 557.54451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2422.34955 0.28939 0.19878 0.07979 MINI INTERN> 80.19354 341.67588 0.00000 267.32706 47.48100 MINI EXTERN> -2288.18067 -1426.90461 0.00000 0.00000 0.00000 MINI CONSTR> 556.05826 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -2422.64371 0.29415 0.19007 0.08971 MINI INTERN> 80.21641 341.38513 0.00000 266.80016 48.02357 MINI EXTERN> -2287.69101 -1426.46891 0.00000 0.00000 0.00000 MINI CONSTR> 555.09095 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2422.88622 0.24251 0.18968 0.07368 MINI INTERN> 80.18021 341.11521 0.00000 266.04698 48.36266 MINI EXTERN> -2287.38735 -1425.84257 0.00000 0.00000 0.00000 MINI CONSTR> 554.63863 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -2423.08658 0.20036 0.18193 0.06214 MINI INTERN> 79.19047 341.39524 0.00000 265.47405 48.70060 MINI EXTERN> -2287.17262 -1425.13613 0.00000 0.00000 0.00000 MINI CONSTR> 554.46181 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2423.30698 0.22041 0.19059 0.07020 MINI INTERN> 78.90572 340.48120 0.00000 265.04903 49.07808 MINI EXTERN> -2286.91768 -1424.14986 0.00000 0.00000 0.00000 MINI CONSTR> 554.24653 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2423.57625 0.26926 0.20640 0.08681 MINI INTERN> 79.08523 339.99855 0.00000 264.68726 49.23047 MINI EXTERN> -2287.19023 -1423.10960 0.00000 0.00000 0.00000 MINI CONSTR> 553.72206 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -2423.57625 0.26926 0.20640 0.02000 CONJ INTERN> 79.08523 339.99855 0.00000 264.68726 49.23047 CONJ EXTERN> -2287.19023 -1423.10960 0.00000 0.00000 0.00000 CONJ CONSTR> 553.72206 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "8400" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.48064 ( PROT GLY 1 HT2 ) 0.48064 ( PROT GLY 1 N ) 0.60080 ( PROT GLY 1 HT3 ) 0.48064 ( PROT GLY 1 CA ) 0.60080 ( PROT GLY 1 C ) 0.60080 ( PROT GLY 1 O ) 0.60080 ( PROT SER 2 N ) 0.60080 ( PROT SER 2 H ) 0.48064 ( PROT SER 2 CA ) 0.60080 ( PROT SER 2 CB ) 0.48064 ( PROT SER 2 OG ) 0.48064 ( PROT SER 2 HG ) 0.48064 ( PROT SER 2 C ) 0.60080 ( PROT SER 2 O ) 0.60080 ( PROT GLU 3 N ) 0.60080 ( PROT GLU 3 H ) 0.48064 ( PROT GLU 3 CA ) 0.60080 ( PROT GLU 3 CB ) 0.48064 ( PROT GLU 3 CG ) 0.48064 ( PROT GLU 3 CD ) 0.48064 ( PROT GLU 3 OE1 ) 0.48064 ( PROT GLU 3 OE2 ) 0.48064 ( PROT GLU 3 C ) 0.60080 ( PROT GLU 3 O ) 0.60080 ( PROT PRO 4 N ) 0.60080 ( PROT PRO 4 CD ) 0.48064 ( PROT PRO 4 CA ) 0.60080 ( PROT PRO 4 CB ) 0.48064 ( PROT PRO 4 CG ) 0.48064 ( PROT PRO 4 C ) 0.60080 ( PROT PRO 4 O ) 0.60080 ( PROT ALA 5 N ) 0.60080 ( PROT ALA 5 H ) 0.48064 ( PROT ALA 5 CA ) 0.60080 ( PROT ALA 5 CB ) 0.48064 ( PROT ALA 5 C ) 0.60080 ( PROT ALA 5 O ) 0.60080 ( PROT VAL 6 N ) 0.60080 ( PROT VAL 6 H ) 0.48064 ( PROT VAL 6 CA ) 0.60080 ( PROT VAL 6 CB ) 0.48064 ( PROT VAL 6 CG1 ) 0.48064 ( PROT VAL 6 CG2 ) 0.48064 ( PROT VAL 6 C ) 0.60080 ( PROT VAL 6 O ) 0.60080 ( PROT TYR 7 N ) 0.60080 ( PROT TYR 7 H ) 0.48064 ( PROT TYR 7 CA ) 0.60080 ( PROT TYR 7 CB ) 0.48064 ( PROT TYR 7 CG ) 0.48064 ( PROT TYR 7 CD1 ) 0.48064 ( PROT TYR 7 CE1 ) 0.48064 ( PROT TYR 7 CD2 ) 0.48064 ( PROT TYR 7 CE2 ) 0.48064 ( PROT TYR 7 CZ ) 0.48064 ( PROT TYR 7 OH ) 0.48064 ( PROT TYR 7 HH ) 0.48064 ( PROT TYR 7 C ) 0.60080 ( PROT TYR 7 O ) 0.60080 ( PROT PHE 8 N ) 0.60080 ( PROT PHE 8 H ) 0.48064 ( PROT PHE 8 CA ) 0.60080 ( PROT PHE 8 CB ) 0.48064 ( PROT PHE 8 CG ) 0.48064 ( PROT PHE 8 CD1 ) 0.48064 ( PROT PHE 8 CD2 ) 0.48064 ( PROT PHE 8 CE1 ) 0.48064 ( PROT PHE 8 CE2 ) 0.48064 ( PROT PHE 8 CZ ) 0.48064 ( PROT PHE 8 C ) 0.60080 ( PROT PHE 8 O ) 0.60080 ( PROT LYS 9 N ) 0.60080 ( PROT LYS 9 H ) 0.48064 ( PROT LYS 9 CA ) 0.60080 ( PROT LYS 9 CB ) 0.48064 ( PROT LYS 9 CG ) 0.48064 ( PROT LYS 9 CD ) 0.48064 ( PROT LYS 9 CE ) 0.48064 ( PROT LYS 9 NZ ) 0.48064 ( PROT LYS 9 HZ1 ) 0.48064 ( PROT LYS 9 HZ2 ) 0.48064 ( PROT LYS 9 HZ3 ) 0.48064 ( PROT LYS 9 C ) 0.60080 ( PROT LYS 9 O ) 0.60080 ( PROT GLU 10 N ) 0.60080 ( PROT GLU 10 H ) 0.48064 ( PROT GLU 10 CA ) 0.60080 ( PROT GLU 10 CB ) 0.48064 ( PROT GLU 10 CG ) 0.48064 ( PROT GLU 10 CD ) 0.48064 ( PROT GLU 10 OE1 ) 0.48064 ( PROT GLU 10 OE2 ) 0.48064 ( PROT GLU 10 C ) 0.60080 ( PROT GLU 10 O ) 0.60080 ( PROT GLN 11 N ) 0.60080 ( PROT GLN 11 H ) 0.48064 ( PROT GLN 11 CA ) 0.60080 ( PROT GLN 11 CB ) 0.48064 ( PROT GLN 11 CG ) 0.48064 ( PROT GLN 11 CD ) 0.48064 ( PROT GLN 11 OE1 ) 0.48064 ( PROT GLN 11 NE2 ) 0.48064 ( PROT GLN 11 HE21 ) 0.48064 ( PROT GLN 11 HE22 ) 0.48064 ( PROT GLN 11 C ) 0.60080 ( PROT GLN 11 O ) 0.60080 ( PROT PHE 12 N ) 0.60080 ( PROT PHE 12 H ) 0.48064 ( PROT PHE 12 CA ) 0.60080 ( PROT PHE 12 CB ) 0.48064 ( PROT PHE 12 CG ) 0.48064 ( PROT PHE 12 CD1 ) 0.48064 ( PROT PHE 12 CD2 ) 0.48064 ( PROT PHE 12 CE1 ) 0.48064 ( PROT PHE 12 CE2 ) 0.48064 ( PROT PHE 12 CZ ) 0.48064 ( PROT PHE 12 C ) 0.60080 ( PROT PHE 12 O ) 0.60080 ( PROT LEU 13 N ) 0.60080 ( PROT LEU 13 H ) 0.48064 ( PROT LEU 13 CA ) 0.60080 ( PROT LEU 13 CB ) 0.48064 ( PROT LEU 13 CG ) 0.48064 ( PROT LEU 13 CD1 ) 0.48064 ( PROT LEU 13 CD2 ) 0.48064 ( PROT LEU 13 C ) 0.60080 ( PROT LEU 13 O ) 0.60080 ( PROT ASP 14 N ) 0.60080 ( PROT ASP 14 H ) 0.48064 ( PROT ASP 14 CA ) 0.60080 ( PROT ASP 14 CB ) 0.48064 ( PROT ASP 14 CG ) 0.48064 ( PROT ASP 14 OD1 ) 0.48064 ( PROT ASP 14 OD2 ) 0.48064 ( PROT ASP 14 C ) 0.60080 ( PROT ASP 14 O ) 0.60080 ( PROT GLY 15 N ) 0.60080 ( PROT GLY 15 H ) 0.48064 ( PROT GLY 15 CA ) 0.60080 ( PROT GLY 15 C ) 0.60080 ( PROT GLY 15 O ) 0.60080 ( PROT ASP 16 N ) 0.60080 ( PROT ASP 16 H ) 0.48064 ( PROT ASP 16 CA ) 0.60080 ( PROT ASP 16 CB ) 0.48064 ( PROT ASP 16 CG ) 0.48064 ( PROT ASP 16 OD1 ) 0.48064 ( PROT ASP 16 OD2 ) 0.48064 ( PROT ASP 16 C ) 0.60080 ( PROT ASP 16 O ) 0.60080 ( PROT GLY 17 N ) 0.60080 ( PROT GLY 17 H ) 0.48064 ( PROT GLY 17 CA ) 0.60080 ( PROT GLY 17 C ) 0.60080 ( PROT GLY 17 O ) 0.60080 ( PROT TRP 18 N ) 0.60080 ( PROT TRP 18 H ) 0.48064 ( PROT TRP 18 CA ) 0.60080 ( PROT TRP 18 CB ) 0.48064 ( PROT TRP 18 CG ) 0.48064 ( PROT TRP 18 CD2 ) 0.48064 ( PROT TRP 18 CE2 ) 0.48064 ( PROT TRP 18 CE3 ) 0.48064 ( PROT TRP 18 CD1 ) 0.48064 ( PROT TRP 18 NE1 ) 0.48064 ( PROT TRP 18 HE1 ) 0.48064 ( PROT TRP 18 CZ2 ) 0.48064 ( PROT TRP 18 CZ3 ) 0.48064 ( PROT TRP 18 CH2 ) 0.48064 ( PROT TRP 18 C ) 0.60080 ( PROT TRP 18 O ) 0.60080 ( PROT THR 19 N ) 0.60080 ( PROT THR 19 H ) 0.48064 ( PROT THR 19 CA ) 0.60080 ( PROT THR 19 CB ) 0.48064 ( PROT THR 19 OG1 ) 0.48064 ( PROT THR 19 HG1 ) 0.48064 ( PROT THR 19 CG2 ) 0.48064 ( PROT THR 19 C ) 0.60080 ( PROT THR 19 O ) 0.60080 ( PROT SER 20 N ) 0.60080 ( PROT SER 20 H ) 0.48064 ( PROT SER 20 CA ) 0.60080 ( PROT SER 20 CB ) 0.48064 ( PROT SER 20 OG ) 0.48064 ( PROT SER 20 HG ) 0.48064 ( PROT SER 20 C ) 0.60080 ( PROT SER 20 O ) 0.60080 ( PROT ARG 21 N ) 0.60080 ( PROT ARG 21 H ) 0.48064 ( PROT ARG 21 CA ) 0.60080 ( PROT ARG 21 CB ) 0.48064 ( PROT ARG 21 CG ) 0.48064 ( PROT ARG 21 CD ) 0.48064 ( PROT ARG 21 NE ) 0.48064 ( PROT ARG 21 HE ) 0.48064 ( PROT ARG 21 CZ ) 0.48064 ( PROT ARG 21 NH1 ) 0.48064 ( PROT ARG 21 HH11 ) 0.48064 ( PROT ARG 21 HH12 ) 0.48064 ( PROT ARG 21 NH2 ) 0.48064 ( PROT ARG 21 HH21 ) 0.48064 ( PROT ARG 21 HH22 ) 0.48064 ( PROT ARG 21 C ) 0.60080 ( PROT ARG 21 O ) 0.60080 ( PROT TRP 22 N ) 0.60080 ( PROT TRP 22 H ) 0.48064 ( PROT TRP 22 CA ) 0.60080 ( PROT TRP 22 CB ) 0.48064 ( PROT TRP 22 CG ) 0.48064 ( PROT TRP 22 CD2 ) 0.48064 ( PROT TRP 22 CE2 ) 0.48064 ( PROT TRP 22 CE3 ) 0.48064 ( PROT TRP 22 CD1 ) 0.48064 ( PROT TRP 22 NE1 ) 0.48064 ( PROT TRP 22 HE1 ) 0.48064 ( PROT TRP 22 CZ2 ) 0.48064 ( PROT TRP 22 CZ3 ) 0.48064 ( PROT TRP 22 CH2 ) 0.48064 ( PROT TRP 22 C ) 0.60080 ( PROT TRP 22 O ) 0.60080 ( PROT ILE 23 N ) 0.60080 ( PROT ILE 23 H ) 0.48064 ( PROT ILE 23 CA ) 0.60080 ( PROT ILE 23 CB ) 0.48064 ( PROT ILE 23 CG2 ) 0.48064 ( PROT ILE 23 CG1 ) 0.48064 ( PROT ILE 23 CD ) 0.48064 ( PROT ILE 23 C ) 0.60080 ( PROT ILE 23 O ) 0.60080 ( PROT GLU 24 N ) 0.60080 ( PROT GLU 24 H ) 0.48064 ( PROT GLU 24 CA ) 0.60080 ( PROT GLU 24 CB ) 0.48064 ( PROT GLU 24 CG ) 0.48064 ( PROT GLU 24 CD ) 0.48064 ( PROT GLU 24 OE1 ) 0.48064 ( PROT GLU 24 OE2 ) 0.48064 ( PROT GLU 24 C ) 0.60080 ( PROT GLU 24 O ) 0.60080 ( PROT SER 25 N ) 0.60080 ( PROT SER 25 H ) 0.48064 ( PROT SER 25 CA ) 0.60080 ( PROT SER 25 CB ) 0.48064 ( PROT SER 25 OG ) 0.48064 ( PROT SER 25 HG ) 0.48064 ( PROT SER 25 C ) 0.60080 ( PROT SER 25 O ) 0.60080 ( PROT LYS 26 N ) 0.60080 ( PROT LYS 26 H ) 0.48064 ( PROT LYS 26 CA ) 0.60080 ( PROT LYS 26 CB ) 0.48064 ( PROT LYS 26 CG ) 0.48064 ( PROT LYS 26 CD ) 0.48064 ( PROT LYS 26 CE ) 0.48064 ( PROT LYS 26 NZ ) 0.48064 ( PROT LYS 26 HZ1 ) 0.48064 ( PROT LYS 26 HZ2 ) 0.48064 ( PROT LYS 26 HZ3 ) 0.48064 ( PROT LYS 26 C ) 0.60080 ( PROT LYS 26 O ) 0.60080 ( PROT HIS 27 N ) 0.60080 ( PROT HIS 27 H ) 0.48064 ( PROT HIS 27 CA ) 0.60080 ( PROT HIS 27 CB ) 0.48064 ( PROT HIS 27 CG ) 0.48064 ( PROT HIS 27 ND1 ) 0.48064 ( PROT HIS 27 HD1 ) 0.48064 ( PROT HIS 27 CD2 ) 0.48064 ( PROT HIS 27 NE2 ) 0.48064 ( PROT HIS 27 CE1 ) 0.48064 ( PROT HIS 27 C ) 0.60080 ( PROT HIS 27 O ) 0.60080 ( PROT LYS 28 N ) 0.60080 ( PROT LYS 28 H ) 0.48064 ( PROT LYS 28 CA ) 0.60080 ( PROT LYS 28 CB ) 0.48064 ( PROT LYS 28 CG ) 0.48064 ( PROT LYS 28 CD ) 0.48064 ( PROT LYS 28 CE ) 0.48064 ( PROT LYS 28 NZ ) 0.48064 ( PROT LYS 28 HZ1 ) 0.48064 ( PROT LYS 28 HZ2 ) 0.48064 ( PROT LYS 28 HZ3 ) 0.48064 ( PROT LYS 28 C ) 0.60080 ( PROT LYS 28 O ) 0.60080 ( PROT SER 29 N ) 0.60080 ( PROT SER 29 H ) 0.48064 ( PROT SER 29 CA ) 0.60080 ( PROT SER 29 CB ) 0.48064 ( PROT SER 29 OG ) 0.48064 ( PROT SER 29 HG ) 0.48064 ( PROT SER 29 C ) 0.60080 ( PROT SER 29 O ) 0.60080 ( PROT ASP 30 N ) 0.60080 ( PROT ASP 30 H ) 0.48064 ( PROT ASP 30 CA ) 0.60080 ( PROT ASP 30 CB ) 0.48064 ( PROT ASP 30 CG ) 0.48064 ( PROT ASP 30 OD1 ) 0.48064 ( PROT ASP 30 OD2 ) 0.48064 ( PROT ASP 30 C ) 0.60080 ( PROT ASP 30 O ) 0.60080 ( PROT PHE 31 N ) 0.60080 ( PROT PHE 31 H ) 0.48064 ( PROT PHE 31 CA ) 0.60080 ( PROT PHE 31 CB ) 0.48064 ( PROT PHE 31 CG ) 0.48064 ( PROT PHE 31 CD1 ) 0.48064 ( PROT PHE 31 CD2 ) 0.48064 ( PROT PHE 31 CE1 ) 0.48064 ( PROT PHE 31 CE2 ) 0.48064 ( PROT PHE 31 CZ ) 0.48064 ( PROT PHE 31 C ) 0.60080 ( PROT PHE 31 O ) 0.60080 ( PROT GLY 32 N ) 0.60080 ( PROT GLY 32 H ) 0.48064 ( PROT GLY 32 CA ) 0.60080 ( PROT GLY 32 C ) 0.60080 ( PROT GLY 32 O ) 0.60080 ( PROT LYS 33 N ) 0.60080 ( PROT LYS 33 H ) 0.48064 ( PROT LYS 33 CA ) 0.60080 ( PROT LYS 33 CB ) 0.48064 ( PROT LYS 33 CG ) 0.48064 ( PROT LYS 33 CD ) 0.48064 ( PROT LYS 33 CE ) 0.48064 ( PROT LYS 33 NZ ) 0.48064 ( PROT LYS 33 HZ1 ) 0.48064 ( PROT LYS 33 HZ2 ) 0.48064 ( PROT LYS 33 HZ3 ) 0.48064 ( PROT LYS 33 C ) 0.60080 ( PROT LYS 33 O ) 0.60080 ( PROT PHE 34 N ) 0.60080 ( PROT PHE 34 H ) 0.48064 ( PROT PHE 34 CA ) 0.60080 ( PROT PHE 34 CB ) 0.48064 ( PROT PHE 34 CG ) 0.48064 ( PROT PHE 34 CD1 ) 0.48064 ( PROT PHE 34 CD2 ) 0.48064 ( PROT PHE 34 CE1 ) 0.48064 ( PROT PHE 34 CE2 ) 0.48064 ( PROT PHE 34 CZ ) 0.48064 ( PROT PHE 34 C ) 0.60080 ( PROT PHE 34 O ) 0.60080 ( PROT VAL 35 N ) 0.60080 ( PROT VAL 35 H ) 0.48064 ( PROT VAL 35 CA ) 0.60080 ( PROT VAL 35 CB ) 0.48064 ( PROT VAL 35 CG1 ) 0.48064 ( PROT VAL 35 CG2 ) 0.48064 ( PROT VAL 35 C ) 0.60080 ( PROT VAL 35 O ) 0.60080 ( PROT LEU 36 N ) 0.60080 ( PROT LEU 36 H ) 0.48064 ( PROT LEU 36 CA ) 0.60080 ( PROT LEU 36 CB ) 0.48064 ( PROT LEU 36 CG ) 0.48064 ( PROT LEU 36 CD1 ) 0.48064 ( PROT LEU 36 CD2 ) 0.48064 ( PROT LEU 36 C ) 0.60080 ( PROT LEU 36 O ) 0.60080 ( PROT SER 37 N ) 0.60080 ( PROT SER 37 H ) 0.48064 ( PROT SER 37 CA ) 0.60080 ( PROT SER 37 CB ) 0.48064 ( PROT SER 37 OG ) 0.48064 ( PROT SER 37 HG ) 0.48064 ( PROT SER 37 C ) 0.60080 ( PROT SER 37 O ) 0.60080 ( PROT SER 38 N ) 0.60080 ( PROT SER 38 H ) 0.48064 ( PROT SER 38 CA ) 0.60080 ( PROT SER 38 CB ) 0.48064 ( PROT SER 38 OG ) 0.48064 ( PROT SER 38 HG ) 0.48064 ( PROT SER 38 C ) 0.60080 ( PROT SER 38 O ) 0.60080 ( PROT GLY 39 N ) 0.60080 ( PROT GLY 39 H ) 0.48064 ( PROT GLY 39 CA ) 0.60080 ( PROT GLY 39 C ) 0.60080 ( PROT GLY 39 O ) 0.60080 ( PROT LYS 40 N ) 0.60080 ( PROT LYS 40 H ) 0.48064 ( PROT LYS 40 CA ) 0.60080 ( PROT LYS 40 CB ) 0.48064 ( PROT LYS 40 CG ) 0.48064 ( PROT LYS 40 CD ) 0.48064 ( PROT LYS 40 CE ) 0.48064 ( PROT LYS 40 NZ ) 0.48064 ( PROT LYS 40 HZ1 ) 0.48064 ( PROT LYS 40 HZ2 ) 0.48064 ( PROT LYS 40 HZ3 ) 0.48064 ( PROT LYS 40 C ) 0.60080 ( PROT LYS 40 O ) 0.60080 ( PROT PHE 41 N ) 0.60080 ( PROT PHE 41 H ) 0.48064 ( PROT PHE 41 CA ) 0.60080 ( PROT PHE 41 CB ) 0.48064 ( PROT PHE 41 CG ) 0.48064 ( PROT PHE 41 CD1 ) 0.48064 ( PROT PHE 41 CD2 ) 0.48064 ( PROT PHE 41 CE1 ) 0.48064 ( PROT PHE 41 CE2 ) 0.48064 ( PROT PHE 41 CZ ) 0.48064 ( PROT PHE 41 C ) 0.60080 ( PROT PHE 41 O ) 0.60080 ( PROT TYR 42 N ) 0.60080 ( PROT TYR 42 H ) 0.48064 ( PROT TYR 42 CA ) 0.60080 ( PROT TYR 42 CB ) 0.48064 ( PROT TYR 42 CG ) 0.48064 ( PROT TYR 42 CD1 ) 0.48064 ( PROT TYR 42 CE1 ) 0.48064 ( PROT TYR 42 CD2 ) 0.48064 ( PROT TYR 42 CE2 ) 0.48064 ( PROT TYR 42 CZ ) 0.48064 ( PROT TYR 42 OH ) 0.48064 ( PROT TYR 42 HH ) 0.48064 ( PROT TYR 42 C ) 0.60080 ( PROT TYR 42 O ) 0.60080 ( PROT GLY 43 N ) 0.60080 ( PROT GLY 43 H ) 0.48064 ( PROT GLY 43 CA ) 0.60080 ( PROT GLY 43 C ) 0.60080 ( PROT GLY 43 O ) 0.60080 ( PROT ASP 44 N ) 0.60080 ( PROT ASP 44 H ) 0.48064 ( PROT ASP 44 CA ) 0.60080 ( PROT ASP 44 CB ) 0.48064 ( PROT ASP 44 CG ) 0.48064 ( PROT ASP 44 OD1 ) 0.48064 ( PROT ASP 44 OD2 ) 0.48064 ( PROT ASP 44 C ) 0.60080 ( PROT ASP 44 O ) 0.60080 ( PROT GLU 45 N ) 0.60080 ( PROT GLU 45 H ) 0.48064 ( PROT GLU 45 CA ) 0.60080 ( PROT GLU 45 CB ) 0.48064 ( PROT GLU 45 CG ) 0.48064 ( PROT GLU 45 CD ) 0.48064 ( PROT GLU 45 OE1 ) 0.48064 ( PROT GLU 45 OE2 ) 0.48064 ( PROT GLU 45 C ) 0.60080 ( PROT GLU 45 O ) 0.60080 ( PROT GLU 46 N ) 0.60080 ( PROT GLU 46 H ) 0.48064 ( PROT GLU 46 CA ) 0.60080 ( PROT GLU 46 CB ) 0.48064 ( PROT GLU 46 CG ) 0.48064 ( PROT GLU 46 CD ) 0.48064 ( PROT GLU 46 OE1 ) 0.48064 ( PROT GLU 46 OE2 ) 0.48064 ( PROT GLU 46 C ) 0.60080 ( PROT GLU 46 O ) 0.60080 ( PROT LYS 47 N ) 0.60080 ( PROT LYS 47 H ) 0.48064 ( PROT LYS 47 CA ) 0.60080 ( PROT LYS 47 CB ) 0.48064 ( PROT LYS 47 CG ) 0.48064 ( PROT LYS 47 CD ) 0.48064 ( PROT LYS 47 CE ) 0.48064 ( PROT LYS 47 NZ ) 0.48064 ( PROT LYS 47 HZ1 ) 0.48064 ( PROT LYS 47 HZ2 ) 0.48064 ( PROT LYS 47 HZ3 ) 0.48064 ( PROT LYS 47 C ) 0.60080 ( PROT LYS 47 O ) 0.60080 ( PROT ASP 48 N ) 0.60080 ( PROT ASP 48 H ) 0.48064 ( PROT ASP 48 CA ) 0.60080 ( PROT ASP 48 CB ) 0.48064 ( PROT ASP 48 CG ) 0.48064 ( PROT ASP 48 OD1 ) 0.48064 ( PROT ASP 48 OD2 ) 0.48064 ( PROT ASP 48 C ) 0.60080 ( PROT ASP 48 O ) 0.60080 ( PROT LYS 49 N ) 0.60080 ( PROT LYS 49 H ) 0.48064 ( PROT LYS 49 CA ) 0.60080 ( PROT LYS 49 CB ) 0.48064 ( PROT LYS 49 CG ) 0.48064 ( PROT LYS 49 CD ) 0.48064 ( PROT LYS 49 CE ) 0.48064 ( PROT LYS 49 NZ ) 0.48064 ( PROT LYS 49 HZ1 ) 0.48064 ( PROT LYS 49 HZ2 ) 0.48064 ( PROT LYS 49 HZ3 ) 0.48064 ( PROT LYS 49 C ) 0.60080 ( PROT LYS 49 O ) 0.60080 ( PROT GLY 50 N ) 0.60080 ( PROT GLY 50 H ) 0.48064 ( PROT GLY 50 CA ) 0.60080 ( PROT GLY 50 C ) 0.60080 ( PROT GLY 50 O ) 0.60080 ( PROT LEU 51 N ) 0.60080 ( PROT LEU 51 H ) 0.48064 ( PROT LEU 51 CA ) 0.60080 ( PROT LEU 51 CB ) 0.48064 ( PROT LEU 51 CG ) 0.48064 ( PROT LEU 51 CD1 ) 0.48064 ( PROT LEU 51 CD2 ) 0.48064 ( PROT LEU 51 C ) 0.60080 ( PROT LEU 51 O ) 0.60080 ( PROT GLN 52 N ) 0.60080 ( PROT GLN 52 H ) 0.48064 ( PROT GLN 52 CA ) 0.60080 ( PROT GLN 52 CB ) 0.48064 ( PROT GLN 52 CG ) 0.48064 ( PROT GLN 52 CD ) 0.48064 ( PROT GLN 52 OE1 ) 0.48064 ( PROT GLN 52 NE2 ) 0.48064 ( PROT GLN 52 HE21 ) 0.48064 ( PROT GLN 52 HE22 ) 0.48064 ( PROT GLN 52 C ) 0.60080 ( PROT GLN 52 O ) 0.60080 ( PROT THR 53 N ) 0.60080 ( PROT THR 53 H ) 0.48064 ( PROT THR 53 CA ) 0.60080 ( PROT THR 53 CB ) 0.48064 ( PROT THR 53 OG1 ) 0.48064 ( PROT THR 53 HG1 ) 0.48064 ( PROT THR 53 CG2 ) 0.48064 ( PROT THR 53 C ) 0.60080 ( PROT THR 53 O ) 0.60080 ( PROT SER 54 N ) 0.60080 ( PROT SER 54 H ) 0.48064 ( PROT SER 54 CA ) 0.60080 ( PROT SER 54 CB ) 0.48064 ( PROT SER 54 OG ) 0.48064 ( PROT SER 54 HG ) 0.48064 ( PROT SER 54 C ) 0.60080 ( PROT SER 54 O ) 0.60080 ( PROT GLN 55 N ) 0.60080 ( PROT GLN 55 H ) 0.48064 ( PROT GLN 55 CA ) 0.60080 ( PROT GLN 55 CB ) 0.48064 ( PROT GLN 55 CG ) 0.48064 ( PROT GLN 55 CD ) 0.48064 ( PROT GLN 55 OE1 ) 0.48064 ( PROT GLN 55 NE2 ) 0.48064 ( PROT GLN 55 HE21 ) 0.48064 ( PROT GLN 55 HE22 ) 0.48064 ( PROT GLN 55 C ) 0.60080 ( PROT GLN 55 O ) 0.60080 ( PROT ASP 56 N ) 0.60080 ( PROT ASP 56 H ) 0.48064 ( PROT ASP 56 CA ) 0.60080 ( PROT ASP 56 CB ) 0.48064 ( PROT ASP 56 CG ) 0.48064 ( PROT ASP 56 OD1 ) 0.48064 ( PROT ASP 56 OD2 ) 0.48064 ( PROT ASP 56 C ) 0.60080 ( PROT ASP 56 O ) 0.60080 ( PROT ALA 57 N ) 0.60080 ( PROT ALA 57 H ) 0.48064 ( PROT ALA 57 CA ) 0.60080 ( PROT ALA 57 CB ) 0.48064 ( PROT ALA 57 C ) 0.60080 ( PROT ALA 57 O ) 0.60080 ( PROT ARG 58 N ) 0.60080 ( PROT ARG 58 H ) 0.48064 ( PROT ARG 58 CA ) 0.60080 ( PROT ARG 58 CB ) 0.48064 ( PROT ARG 58 CG ) 0.48064 ( PROT ARG 58 CD ) 0.48064 ( PROT ARG 58 NE ) 0.48064 ( PROT ARG 58 HE ) 0.48064 ( PROT ARG 58 CZ ) 0.48064 ( PROT ARG 58 NH1 ) 0.48064 ( PROT ARG 58 HH11 ) 0.48064 ( PROT ARG 58 HH12 ) 0.48064 ( PROT ARG 58 NH2 ) 0.48064 ( PROT ARG 58 HH21 ) 0.48064 ( PROT ARG 58 HH22 ) 0.48064 ( PROT ARG 58 C ) 0.60080 ( PROT ARG 58 O ) 0.60080 ( PROT PHE 59 N ) 0.60080 ( PROT PHE 59 H ) 0.48064 ( PROT PHE 59 CA ) 0.60080 ( PROT PHE 59 CB ) 0.48064 ( PROT PHE 59 CG ) 0.48064 ( PROT PHE 59 CD1 ) 0.48064 ( PROT PHE 59 CD2 ) 0.48064 ( PROT PHE 59 CE1 ) 0.48064 ( PROT PHE 59 CE2 ) 0.48064 ( PROT PHE 59 CZ ) 0.48064 ( PROT PHE 59 C ) 0.60080 ( PROT PHE 59 O ) 0.60080 ( PROT TYR 60 N ) 0.60080 ( PROT TYR 60 H ) 0.48064 ( PROT TYR 60 CA ) 0.60080 ( PROT TYR 60 CB ) 0.48064 ( PROT TYR 60 CG ) 0.48064 ( PROT TYR 60 CD1 ) 0.48064 ( PROT TYR 60 CE1 ) 0.48064 ( PROT TYR 60 CD2 ) 0.48064 ( PROT TYR 60 CE2 ) 0.48064 ( PROT TYR 60 CZ ) 0.48064 ( PROT TYR 60 OH ) 0.48064 ( PROT TYR 60 HH ) 0.48064 ( PROT TYR 60 C ) 0.60080 ( PROT TYR 60 O ) 0.60080 ( PROT ALA 61 N ) 0.60080 ( PROT ALA 61 H ) 0.48064 ( PROT ALA 61 CA ) 0.60080 ( PROT ALA 61 CB ) 0.48064 ( PROT ALA 61 C ) 0.60080 ( PROT ALA 61 O ) 0.60080 ( PROT LEU 62 N ) 0.60080 ( PROT LEU 62 H ) 0.48064 ( PROT LEU 62 CA ) 0.60080 ( PROT LEU 62 CB ) 0.48064 ( PROT LEU 62 CG ) 0.48064 ( PROT LEU 62 CD1 ) 0.48064 ( PROT LEU 62 CD2 ) 0.48064 ( PROT LEU 62 C ) 0.60080 ( PROT LEU 62 O ) 0.60080 ( PROT SER 63 N ) 0.60080 ( PROT SER 63 H ) 0.48064 ( PROT SER 63 CA ) 0.60080 ( PROT SER 63 CB ) 0.48064 ( PROT SER 63 OG ) 0.48064 ( PROT SER 63 HG ) 0.48064 ( PROT SER 63 C ) 0.60080 ( PROT SER 63 O ) 0.60080 ( PROT ALA 64 N ) 0.60080 ( PROT ALA 64 H ) 0.48064 ( PROT ALA 64 CA ) 0.60080 ( PROT ALA 64 CB ) 0.48064 ( PROT ALA 64 C ) 0.60080 ( PROT ALA 64 O ) 0.60080 ( PROT SER 65 N ) 0.60080 ( PROT SER 65 H ) 0.48064 ( PROT SER 65 CA ) 0.60080 ( PROT SER 65 CB ) 0.48064 ( PROT SER 65 OG ) 0.48064 ( PROT SER 65 HG ) 0.48064 ( PROT SER 65 C ) 0.60080 ( PROT SER 65 O ) 0.60080 ( PROT PHE 66 N ) 0.60080 ( PROT PHE 66 H ) 0.48064 ( PROT PHE 66 CA ) 0.60080 ( PROT PHE 66 CB ) 0.48064 ( PROT PHE 66 CG ) 0.48064 ( PROT PHE 66 CD1 ) 0.48064 ( PROT PHE 66 CD2 ) 0.48064 ( PROT PHE 66 CE1 ) 0.48064 ( PROT PHE 66 CE2 ) 0.48064 ( PROT PHE 66 CZ ) 0.48064 ( PROT PHE 66 C ) 0.60080 ( PROT PHE 66 O ) 0.60080 ( PROT GLU 67 N ) 0.60080 ( PROT GLU 67 H ) 0.48064 ( PROT GLU 67 CA ) 0.60080 ( PROT GLU 67 CB ) 0.48064 ( PROT GLU 67 CG ) 0.48064 ( PROT GLU 67 CD ) 0.48064 ( PROT GLU 67 OE1 ) 0.48064 ( PROT GLU 67 OE2 ) 0.48064 ( PROT GLU 67 C ) 0.60080 ( PROT GLU 67 O ) 0.60080 ( PROT PRO 68 N ) 0.60080 ( PROT PRO 68 CD ) 0.48064 ( PROT PRO 68 CA ) 0.60080 ( PROT PRO 68 CB ) 0.48064 ( PROT PRO 68 CG ) 0.48064 ( PROT PRO 68 C ) 0.60080 ( PROT PRO 68 O ) 0.60080 ( PROT PHE 69 N ) 0.60080 ( PROT PHE 69 H ) 0.48064 ( PROT PHE 69 CA ) 0.60080 ( PROT PHE 69 CB ) 0.48064 ( PROT PHE 69 CG ) 0.48064 ( PROT PHE 69 CD1 ) 0.48064 ( PROT PHE 69 CD2 ) 0.48064 ( PROT PHE 69 CE1 ) 0.48064 ( PROT PHE 69 CE2 ) 0.48064 ( PROT PHE 69 CZ ) 0.48064 ( PROT PHE 69 C ) 0.60080 ( PROT PHE 69 O ) 0.60080 ( PROT SER 70 N ) 0.60080 ( PROT SER 70 H ) 0.48064 ( PROT SER 70 CA ) 0.60080 ( PROT SER 70 CB ) 0.48064 ( PROT SER 70 OG ) 0.48064 ( PROT SER 70 HG ) 0.48064 ( PROT SER 70 C ) 0.60080 ( PROT SER 70 O ) 0.60080 ( PROT ASN 71 N ) 0.60080 ( PROT ASN 71 H ) 0.48064 ( PROT ASN 71 CA ) 0.60080 ( PROT ASN 71 CB ) 0.48064 ( PROT ASN 71 CG ) 0.48064 ( PROT ASN 71 OD1 ) 0.48064 ( PROT ASN 71 ND2 ) 0.48064 ( PROT ASN 71 HD21 ) 0.48064 ( PROT ASN 71 HD22 ) 0.48064 ( PROT ASN 71 C ) 0.60080 ( PROT ASN 71 O ) 0.60080 ( PROT LYS 72 N ) 0.60080 ( PROT LYS 72 H ) 0.48064 ( PROT LYS 72 CA ) 0.60080 ( PROT LYS 72 CB ) 0.48064 ( PROT LYS 72 CG ) 0.48064 ( PROT LYS 72 CD ) 0.48064 ( PROT LYS 72 CE ) 0.48064 ( PROT LYS 72 NZ ) 0.48064 ( PROT LYS 72 HZ1 ) 0.48064 ( PROT LYS 72 HZ2 ) 0.48064 ( PROT LYS 72 HZ3 ) 0.48064 ( PROT LYS 72 C ) 0.60080 ( PROT LYS 72 O ) 0.60080 ( PROT GLY 73 N ) 0.60080 ( PROT GLY 73 H ) 0.48064 ( PROT GLY 73 CA ) 0.60080 ( PROT GLY 73 C ) 0.60080 ( PROT GLY 73 O ) 0.60080 ( PROT GLN 74 N ) 0.60080 ( PROT GLN 74 H ) 0.48064 ( PROT GLN 74 CA ) 0.60080 ( PROT GLN 74 CB ) 0.48064 ( PROT GLN 74 CG ) 0.48064 ( PROT GLN 74 CD ) 0.48064 ( PROT GLN 74 OE1 ) 0.48064 ( PROT GLN 74 NE2 ) 0.48064 ( PROT GLN 74 HE21 ) 0.48064 ( PROT GLN 74 HE22 ) 0.48064 ( PROT GLN 74 C ) 0.60080 ( PROT GLN 74 O ) 0.60080 ( PROT THR 75 N ) 0.60080 ( PROT THR 75 H ) 0.48064 ( PROT THR 75 CA ) 0.60080 ( PROT THR 75 CB ) 0.48064 ( PROT THR 75 OG1 ) 0.48064 ( PROT THR 75 HG1 ) 0.48064 ( PROT THR 75 CG2 ) 0.48064 ( PROT THR 75 C ) 0.60080 ( PROT THR 75 O ) 0.60080 ( PROT LEU 76 N ) 0.60080 ( PROT LEU 76 H ) 0.48064 ( PROT LEU 76 CA ) 0.60080 ( PROT LEU 76 CB ) 0.48064 ( PROT LEU 76 CG ) 0.48064 ( PROT LEU 76 CD1 ) 0.48064 ( PROT LEU 76 CD2 ) 0.48064 ( PROT LEU 76 C ) 0.60080 ( PROT LEU 76 O ) 0.60080 ( PROT VAL 77 N ) 0.60080 ( PROT VAL 77 H ) 0.48064 ( PROT VAL 77 CA ) 0.60080 ( PROT VAL 77 CB ) 0.48064 ( PROT VAL 77 CG1 ) 0.48064 ( PROT VAL 77 CG2 ) 0.48064 ( PROT VAL 77 C ) 0.60080 ( PROT VAL 77 O ) 0.60080 ( PROT VAL 78 N ) 0.60080 ( PROT VAL 78 H ) 0.48064 ( PROT VAL 78 CA ) 0.60080 ( PROT VAL 78 CB ) 0.48064 ( PROT VAL 78 CG1 ) 0.48064 ( PROT VAL 78 CG2 ) 0.48064 ( PROT VAL 78 C ) 0.60080 ( PROT VAL 78 O ) 0.60080 ( PROT GLN 79 N ) 0.60080 ( PROT GLN 79 H ) 0.48064 ( PROT GLN 79 CA ) 0.60080 ( PROT GLN 79 CB ) 0.48064 ( PROT GLN 79 CG ) 0.48064 ( PROT GLN 79 CD ) 0.48064 ( PROT GLN 79 OE1 ) 0.48064 ( PROT GLN 79 NE2 ) 0.48064 ( PROT GLN 79 HE21 ) 0.48064 ( PROT GLN 79 HE22 ) 0.48064 ( PROT GLN 79 C ) 0.60080 ( PROT GLN 79 O ) 0.60080 ( PROT PHE 80 N ) 0.60080 ( PROT PHE 80 H ) 0.48064 ( PROT PHE 80 CA ) 0.60080 ( PROT PHE 80 CB ) 0.48064 ( PROT PHE 80 CG ) 0.48064 ( PROT PHE 80 CD1 ) 0.48064 ( PROT PHE 80 CD2 ) 0.48064 ( PROT PHE 80 CE1 ) 0.48064 ( PROT PHE 80 CE2 ) 0.48064 ( PROT PHE 80 CZ ) 0.48064 ( PROT PHE 80 C ) 0.60080 ( PROT PHE 80 O ) 0.60080 ( PROT THR 81 N ) 0.60080 ( PROT THR 81 H ) 0.48064 ( PROT THR 81 CA ) 0.60080 ( PROT THR 81 CB ) 0.48064 ( PROT THR 81 OG1 ) 0.48064 ( PROT THR 81 HG1 ) 0.48064 ( PROT THR 81 CG2 ) 0.48064 ( PROT THR 81 C ) 0.60080 ( PROT THR 81 O ) 0.60080 ( PROT VAL 82 N ) 0.60080 ( PROT VAL 82 H ) 0.48064 ( PROT VAL 82 CA ) 0.60080 ( PROT VAL 82 CB ) 0.48064 ( PROT VAL 82 CG1 ) 0.48064 ( PROT VAL 82 CG2 ) 0.48064 ( PROT VAL 82 C ) 0.60080 ( PROT VAL 82 O ) 0.60080 ( PROT LYS 83 N ) 0.60080 ( PROT LYS 83 H ) 0.48064 ( PROT LYS 83 CA ) 0.60080 ( PROT LYS 83 CB ) 0.48064 ( PROT LYS 83 CG ) 0.48064 ( PROT LYS 83 CD ) 0.48064 ( PROT LYS 83 CE ) 0.48064 ( PROT LYS 83 NZ ) 0.48064 ( PROT LYS 83 HZ1 ) 0.48064 ( PROT LYS 83 HZ2 ) 0.48064 ( PROT LYS 83 HZ3 ) 0.48064 ( PROT LYS 83 C ) 0.60080 ( PROT LYS 83 O ) 0.60080 ( PROT HIS 84 N ) 0.60080 ( PROT HIS 84 H ) 0.48064 ( PROT HIS 84 CA ) 0.60080 ( PROT HIS 84 CB ) 0.48064 ( PROT HIS 84 CG ) 0.48064 ( PROT HIS 84 ND1 ) 0.48064 ( PROT HIS 84 HD1 ) 0.48064 ( PROT HIS 84 CD2 ) 0.48064 ( PROT HIS 84 NE2 ) 0.48064 ( PROT HIS 84 CE1 ) 0.48064 ( PROT HIS 84 C ) 0.60080 ( PROT HIS 84 O ) 0.60080 ( PROT GLU 85 N ) 0.60080 ( PROT GLU 85 H ) 0.48064 ( PROT GLU 85 CA ) 0.60080 ( PROT GLU 85 CB ) 0.48064 ( PROT GLU 85 CG ) 0.48064 ( PROT GLU 85 CD ) 0.48064 ( PROT GLU 85 OE1 ) 0.48064 ( PROT GLU 85 OE2 ) 0.48064 ( PROT GLU 85 C ) 0.60080 ( PROT GLU 85 O ) 0.60080 ( PROT GLN 86 N ) 0.60080 ( PROT GLN 86 H ) 0.48064 ( PROT GLN 86 CA ) 0.60080 ( PROT GLN 86 CB ) 0.48064 ( PROT GLN 86 CG ) 0.48064 ( PROT GLN 86 CD ) 0.48064 ( PROT GLN 86 OE1 ) 0.48064 ( PROT GLN 86 NE2 ) 0.48064 ( PROT GLN 86 HE21 ) 0.48064 ( PROT GLN 86 HE22 ) 0.48064 ( PROT GLN 86 C ) 0.60080 ( PROT GLN 86 O ) 0.60080 ( PROT ASN 87 N ) 0.60080 ( PROT ASN 87 H ) 0.48064 ( PROT ASN 87 CA ) 0.60080 ( PROT ASN 87 CB ) 0.48064 ( PROT ASN 87 CG ) 0.48064 ( PROT ASN 87 OD1 ) 0.48064 ( PROT ASN 87 ND2 ) 0.48064 ( PROT ASN 87 HD21 ) 0.48064 ( PROT ASN 87 HD22 ) 0.48064 ( PROT ASN 87 C ) 0.60080 ( PROT ASN 87 O ) 0.60080 ( PROT ILE 88 N ) 0.60080 ( PROT ILE 88 H ) 0.48064 ( PROT ILE 88 CA ) 0.60080 ( PROT ILE 88 CB ) 0.48064 ( PROT ILE 88 CG2 ) 0.48064 ( PROT ILE 88 CG1 ) 0.48064 ( PROT ILE 88 CD ) 0.48064 ( PROT ILE 88 C ) 0.60080 ( PROT ILE 88 O ) 0.60080 ( PROT ASP 89 N ) 0.60080 ( PROT ASP 89 H ) 0.48064 ( PROT ASP 89 CA ) 0.60080 ( PROT ASP 89 CB ) 0.48064 ( PROT ASP 89 CG ) 0.48064 ( PROT ASP 89 OD1 ) 0.48064 ( PROT ASP 89 OD2 ) 0.48064 ( PROT ASP 89 C ) 0.60080 ( PROT ASP 89 O ) 0.60080 ( PROT CYS 90 N ) 0.60080 ( PROT CYS 90 H ) 0.48064 ( PROT CYS 90 CA ) 0.60080 ( PROT CYS 90 CB ) 0.48064 ( PROT CYS 90 SG ) 0.48064 ( PROT CYS 90 C ) 0.60080 ( PROT CYS 90 O ) 0.60080 ( PROT GLY 91 N ) 0.60080 ( PROT GLY 91 H ) 0.48064 ( PROT GLY 91 CA ) 0.60080 ( PROT GLY 91 C ) 0.60080 ( PROT GLY 91 O ) 0.60080 ( PROT GLY 92 N ) 0.60080 ( PROT GLY 92 H ) 0.48064 ( PROT GLY 92 CA ) 0.60080 ( PROT GLY 92 C ) 0.60080 ( PROT GLY 92 O ) 0.60080 ( PROT GLY 93 N ) 0.60080 ( PROT GLY 93 H ) 0.48064 ( PROT GLY 93 CA ) 0.60080 ( PROT GLY 93 C ) 0.60080 ( PROT GLY 93 O ) 0.60080 ( PROT TYR 94 N ) 0.60080 ( PROT TYR 94 H ) 0.48064 ( PROT TYR 94 CA ) 0.60080 ( PROT TYR 94 CB ) 0.48064 ( PROT TYR 94 CG ) 0.48064 ( PROT TYR 94 CD1 ) 0.48064 ( PROT TYR 94 CE1 ) 0.48064 ( PROT TYR 94 CD2 ) 0.48064 ( PROT TYR 94 CE2 ) 0.48064 ( PROT TYR 94 CZ ) 0.48064 ( PROT TYR 94 OH ) 0.48064 ( PROT TYR 94 HH ) 0.48064 ( PROT TYR 94 C ) 0.60080 ( PROT TYR 94 O ) 0.60080 ( PROT VAL 95 N ) 0.60080 ( PROT VAL 95 H ) 0.48064 ( PROT VAL 95 CA ) 0.60080 ( PROT VAL 95 CB ) 0.48064 ( PROT VAL 95 CG1 ) 0.48064 ( PROT VAL 95 CG2 ) 0.48064 ( PROT VAL 95 C ) 0.60080 ( PROT VAL 95 O ) 0.60080 ( PROT LYS 96 N ) 0.60080 ( PROT LYS 96 H ) 0.48064 ( PROT LYS 96 CA ) 0.60080 ( PROT LYS 96 CB ) 0.48064 ( PROT LYS 96 CG ) 0.48064 ( PROT LYS 96 CD ) 0.48064 ( PROT LYS 96 CE ) 0.48064 ( PROT LYS 96 NZ ) 0.48064 ( PROT LYS 96 HZ1 ) 0.48064 ( PROT LYS 96 HZ2 ) 0.48064 ( PROT LYS 96 HZ3 ) 0.48064 ( PROT LYS 96 C ) 0.60080 ( PROT LYS 96 O ) 0.60080 ( PROT LEU 97 N ) 0.60080 ( PROT LEU 97 H ) 0.48064 ( PROT LEU 97 CA ) 0.60080 ( PROT LEU 97 CB ) 0.48064 ( PROT LEU 97 CG ) 0.48064 ( PROT LEU 97 CD1 ) 0.48064 ( PROT LEU 97 CD2 ) 0.48064 ( PROT LEU 97 C ) 0.60080 ( PROT LEU 97 O ) 0.60080 ( PROT PHE 98 N ) 0.60080 ( PROT PHE 98 H ) 0.48064 ( PROT PHE 98 CA ) 0.60080 ( PROT PHE 98 CB ) 0.48064 ( PROT PHE 98 CG ) 0.48064 ( PROT PHE 98 CD1 ) 0.48064 ( PROT PHE 98 CD2 ) 0.48064 ( PROT PHE 98 CE1 ) 0.48064 ( PROT PHE 98 CE2 ) 0.48064 ( PROT PHE 98 CZ ) 0.48064 ( PROT PHE 98 C ) 0.60080 ( PROT PHE 98 O ) 0.60080 ( PROT PRO 99 N ) 0.60080 ( PROT PRO 99 CD ) 0.48064 ( PROT PRO 99 CA ) 0.60080 ( PROT PRO 99 CB ) 0.48064 ( PROT PRO 99 CG ) 0.48064 ( PROT PRO 99 C ) 0.60080 ( PROT PRO 99 O ) 0.60080 ( PROT ASN 100 N ) 0.60080 ( PROT ASN 100 H ) 0.48064 ( PROT ASN 100 CA ) 0.60080 ( PROT ASN 100 CB ) 0.48064 ( PROT ASN 100 CG ) 0.48064 ( PROT ASN 100 OD1 ) 0.48064 ( PROT ASN 100 ND2 ) 0.48064 ( PROT ASN 100 HD21 ) 0.48064 ( PROT ASN 100 HD22 ) 0.48064 ( PROT ASN 100 C ) 0.60080 ( PROT ASN 100 O ) 0.60080 ( PROT SER 101 N ) 0.60080 ( PROT SER 101 H ) 0.48064 ( PROT SER 101 CA ) 0.60080 ( PROT SER 101 CB ) 0.48064 ( PROT SER 101 OG ) 0.48064 ( PROT SER 101 HG ) 0.48064 ( PROT SER 101 C ) 0.60080 ( PROT SER 101 O ) 0.60080 ( PROT LEU 102 N ) 0.60080 ( PROT LEU 102 H ) 0.48064 ( PROT LEU 102 CA ) 0.60080 ( PROT LEU 102 CB ) 0.48064 ( PROT LEU 102 CG ) 0.48064 ( PROT LEU 102 CD1 ) 0.48064 ( PROT LEU 102 CD2 ) 0.48064 ( PROT LEU 102 C ) 0.60080 ( PROT LEU 102 O ) 0.60080 ( PROT ASP 103 N ) 0.60080 ( PROT ASP 103 H ) 0.48064 ( PROT ASP 103 CA ) 0.60080 ( PROT ASP 103 CB ) 0.48064 ( PROT ASP 103 CG ) 0.48064 ( PROT ASP 103 OD1 ) 0.48064 ( PROT ASP 103 OD2 ) 0.48064 ( PROT ASP 103 C ) 0.60080 ( PROT ASP 103 O ) 0.60080 ( PROT GLN 104 N ) 0.60080 ( PROT GLN 104 H ) 0.48064 ( PROT GLN 104 CA ) 0.60080 ( PROT GLN 104 CB ) 0.48064 ( PROT GLN 104 CG ) 0.48064 ( PROT GLN 104 CD ) 0.48064 ( PROT GLN 104 OE1 ) 0.48064 ( PROT GLN 104 NE2 ) 0.48064 ( PROT GLN 104 HE21 ) 0.48064 ( PROT GLN 104 HE22 ) 0.48064 ( PROT GLN 104 C ) 0.60080 ( PROT GLN 104 O ) 0.60080 ( PROT THR 105 N ) 0.60080 ( PROT THR 105 H ) 0.48064 ( PROT THR 105 CA ) 0.60080 ( PROT THR 105 CB ) 0.48064 ( PROT THR 105 OG1 ) 0.48064 ( PROT THR 105 HG1 ) 0.48064 ( PROT THR 105 CG2 ) 0.48064 ( PROT THR 105 C ) 0.60080 ( PROT THR 105 O ) 0.60080 ( PROT ASP 106 N ) 0.60080 ( PROT ASP 106 H ) 0.48064 ( PROT ASP 106 CA ) 0.60080 ( PROT ASP 106 CB ) 0.48064 ( PROT ASP 106 CG ) 0.48064 ( PROT ASP 106 OD1 ) 0.48064 ( PROT ASP 106 OD2 ) 0.48064 ( PROT ASP 106 C ) 0.60080 ( PROT ASP 106 O ) 0.60080 ( PROT MET 107 N ) 0.60080 ( PROT MET 107 H ) 0.48064 ( PROT MET 107 CA ) 0.60080 ( PROT MET 107 CB ) 0.48064 ( PROT MET 107 CG ) 0.48064 ( PROT MET 107 SD ) 0.48064 ( PROT MET 107 CE ) 0.48064 ( PROT MET 107 C ) 0.60080 ( PROT MET 107 O ) 0.60080 ( PROT HIS 108 N ) 0.60080 ( PROT HIS 108 H ) 0.48064 ( PROT HIS 108 CA ) 0.60080 ( PROT HIS 108 CB ) 0.48064 ( PROT HIS 108 CG ) 0.48064 ( PROT HIS 108 ND1 ) 0.48064 ( PROT HIS 108 HD1 ) 0.48064 ( PROT HIS 108 CD2 ) 0.48064 ( PROT HIS 108 NE2 ) 0.48064 ( PROT HIS 108 CE1 ) 0.48064 ( PROT HIS 108 C ) 0.60080 ( PROT HIS 108 O ) 0.60080 ( PROT GLY 109 N ) 0.60080 ( PROT GLY 109 H ) 0.48064 ( PROT GLY 109 CA ) 0.60080 ( PROT GLY 109 C ) 0.60080 ( PROT GLY 109 O ) 0.60080 ( PROT ASP 110 N ) 0.60080 ( PROT ASP 110 H ) 0.48064 ( PROT ASP 110 CA ) 0.60080 ( PROT ASP 110 CB ) 0.48064 ( PROT ASP 110 CG ) 0.48064 ( PROT ASP 110 OD1 ) 0.48064 ( PROT ASP 110 OD2 ) 0.48064 ( PROT ASP 110 C ) 0.60080 ( PROT ASP 110 O ) 0.60080 ( PROT SER 111 N ) 0.60080 ( PROT SER 111 H ) 0.48064 ( PROT SER 111 CA ) 0.60080 ( PROT SER 111 CB ) 0.48064 ( PROT SER 111 OG ) 0.48064 ( PROT SER 111 HG ) 0.48064 ( PROT SER 111 C ) 0.60080 ( PROT SER 111 O ) 0.60080 ( PROT GLU 112 N ) 0.60080 ( PROT GLU 112 H ) 0.48064 ( PROT GLU 112 CA ) 0.60080 ( PROT GLU 112 CB ) 0.48064 ( PROT GLU 112 CG ) 0.48064 ( PROT GLU 112 CD ) 0.48064 ( PROT GLU 112 OE1 ) 0.48064 ( PROT GLU 112 OE2 ) 0.48064 ( PROT GLU 112 C ) 0.60080 ( PROT GLU 112 O ) 0.60080 ( PROT TYR 113 N ) 0.60080 ( PROT TYR 113 H ) 0.48064 ( PROT TYR 113 CA ) 0.60080 ( PROT TYR 113 CB ) 0.48064 ( PROT TYR 113 CG ) 0.48064 ( PROT TYR 113 CD1 ) 0.48064 ( PROT TYR 113 CE1 ) 0.48064 ( PROT TYR 113 CD2 ) 0.48064 ( PROT TYR 113 CE2 ) 0.48064 ( PROT TYR 113 CZ ) 0.48064 ( PROT TYR 113 OH ) 0.48064 ( PROT TYR 113 HH ) 0.48064 ( PROT TYR 113 C ) 0.60080 ( PROT TYR 113 O ) 0.60080 ( PROT ASN 114 N ) 0.60080 ( PROT ASN 114 H ) 0.48064 ( PROT ASN 114 CA ) 0.60080 ( PROT ASN 114 CB ) 0.48064 ( PROT ASN 114 CG ) 0.48064 ( PROT ASN 114 OD1 ) 0.48064 ( PROT ASN 114 ND2 ) 0.48064 ( PROT ASN 114 HD21 ) 0.48064 ( PROT ASN 114 HD22 ) 0.48064 ( PROT ASN 114 C ) 0.60080 ( PROT ASN 114 O ) 0.60080 ( PROT ILE 115 N ) 0.60080 ( PROT ILE 115 H ) 0.48064 ( PROT ILE 115 CA ) 0.60080 ( PROT ILE 115 CB ) 0.48064 ( PROT ILE 115 CG2 ) 0.48064 ( PROT ILE 115 CG1 ) 0.48064 ( PROT ILE 115 CD ) 0.48064 ( PROT ILE 115 C ) 0.60080 ( PROT ILE 115 O ) 0.60080 ( PROT MET 116 N ) 0.60080 ( PROT MET 116 H ) 0.48064 ( PROT MET 116 CA ) 0.60080 ( PROT MET 116 CB ) 0.48064 ( PROT MET 116 CG ) 0.48064 ( PROT MET 116 SD ) 0.48064 ( PROT MET 116 CE ) 0.48064 ( PROT MET 116 C ) 0.60080 ( PROT MET 116 O ) 0.60080 ( PROT PHE 117 N ) 0.60080 ( PROT PHE 117 H ) 0.48064 ( PROT PHE 117 CA ) 0.60080 ( PROT PHE 117 CB ) 0.48064 ( PROT PHE 117 CG ) 0.48064 ( PROT PHE 117 CD1 ) 0.48064 ( PROT PHE 117 CD2 ) 0.48064 ( PROT PHE 117 CE1 ) 0.48064 ( PROT PHE 117 CE2 ) 0.48064 ( PROT PHE 117 CZ ) 0.48064 ( PROT PHE 117 C ) 0.60080 ( PROT PHE 117 O ) 0.60080 ( PROT GLY 118 N ) 0.60080 ( PROT GLY 118 H ) 0.48064 ( PROT GLY 118 CA ) 0.60080 ( PROT GLY 118 C ) 0.60080 ( PROT GLY 118 O ) 0.60080 ( PROT PRO 119 N ) 0.60080 ( PROT PRO 119 CD ) 0.48064 ( PROT PRO 119 CA ) 0.60080 ( PROT PRO 119 CB ) 0.48064 ( PROT PRO 119 CG ) 0.48064 ( PROT PRO 119 C ) 0.60080 ( PROT PRO 119 O ) 0.60080 ( PROT ASP 120 N ) 0.60080 ( PROT ASP 120 H ) 0.48064 ( PROT ASP 120 CA ) 0.60080 ( PROT ASP 120 CB ) 0.48064 ( PROT ASP 120 CG ) 0.48064 ( PROT ASP 120 OD1 ) 0.48064 ( PROT ASP 120 OD2 ) 0.48064 ( PROT ASP 120 C ) 0.60080 ( PROT ASP 120 O ) 0.60080 ( PROT ILE 121 N ) 0.60080 ( PROT ILE 121 H ) 0.48064 ( PROT ILE 121 CA ) 0.60080 ( PROT ILE 121 CB ) 0.48064 ( PROT ILE 121 CG2 ) 0.48064 ( PROT ILE 121 CG1 ) 0.48064 ( PROT ILE 121 CD ) 0.48064 ( PROT ILE 121 C ) 0.60080 ( PROT ILE 121 O ) 0.60080 ( PROT CYS 122 N ) 0.60080 ( PROT CYS 122 H ) 0.48064 ( PROT CYS 122 CA ) 0.60080 ( PROT CYS 122 CB ) 0.48064 ( PROT CYS 122 SG ) 0.48064 ( PROT CYS 122 C ) 0.60080 ( PROT CYS 122 O ) 0.60080 ( PROT GLY 123 N ) 0.60080 ( PROT GLY 123 H ) 0.48064 ( PROT GLY 123 CA ) 0.60080 ( PROT GLY 123 C ) 0.60080 ( PROT GLY 123 O ) 0.60080 ( PROT PRO 124 N ) 0.60080 ( PROT PRO 124 CD ) 0.48064 ( PROT PRO 124 CA ) 0.60080 ( PROT PRO 124 CB ) 0.48064 ( PROT PRO 124 CG ) 0.48064 ( PROT PRO 124 C ) 0.60080 ( PROT PRO 124 O ) 0.60080 ( PROT GLY 125 N ) 0.60080 ( PROT GLY 125 H ) 0.48064 ( PROT GLY 125 CA ) 0.60080 ( PROT GLY 125 C ) 0.60080 ( PROT GLY 125 O ) 0.60080 ( PROT THR 126 N ) 0.60080 ( PROT THR 126 H ) 0.48064 ( PROT THR 126 CA ) 0.60080 ( PROT THR 126 CB ) 0.48064 ( PROT THR 126 OG1 ) 0.48064 ( PROT THR 126 HG1 ) 0.48064 ( PROT THR 126 CG2 ) 0.48064 ( PROT THR 126 C ) 0.60080 ( PROT THR 126 O ) 0.60080 ( PROT LYS 127 N ) 0.60080 ( PROT LYS 127 H ) 0.48064 ( PROT LYS 127 CA ) 0.60080 ( PROT LYS 127 CB ) 0.48064 ( PROT LYS 127 CG ) 0.48064 ( PROT LYS 127 CD ) 0.48064 ( PROT LYS 127 CE ) 0.48064 ( PROT LYS 127 NZ ) 0.48064 ( PROT LYS 127 HZ1 ) 0.48064 ( PROT LYS 127 HZ2 ) 0.48064 ( PROT LYS 127 HZ3 ) 0.48064 ( PROT LYS 127 C ) 0.60080 ( PROT LYS 127 O ) 0.60080 ( PROT LYS 128 N ) 0.60080 ( PROT LYS 128 H ) 0.48064 ( PROT LYS 128 CA ) 0.60080 ( PROT LYS 128 CB ) 0.48064 ( PROT LYS 128 CG ) 0.48064 ( PROT LYS 128 CD ) 0.48064 ( PROT LYS 128 CE ) 0.48064 ( PROT LYS 128 NZ ) 0.48064 ( PROT LYS 128 HZ1 ) 0.48064 ( PROT LYS 128 HZ2 ) 0.48064 ( PROT LYS 128 HZ3 ) 0.48064 ( PROT LYS 128 C ) 0.60080 ( PROT LYS 128 O ) 0.60080 ( PROT VAL 129 N ) 0.60080 ( PROT VAL 129 H ) 0.48064 ( PROT VAL 129 CA ) 0.60080 ( PROT VAL 129 CB ) 0.48064 ( PROT VAL 129 CG1 ) 0.48064 ( PROT VAL 129 CG2 ) 0.48064 ( PROT VAL 129 C ) 0.60080 ( PROT VAL 129 O ) 0.60080 ( PROT HIS 130 N ) 0.60080 ( PROT HIS 130 H ) 0.48064 ( PROT HIS 130 CA ) 0.60080 ( PROT HIS 130 CB ) 0.48064 ( PROT HIS 130 CG ) 0.48064 ( PROT HIS 130 ND1 ) 0.48064 ( PROT HIS 130 HD1 ) 0.48064 ( PROT HIS 130 CD2 ) 0.48064 ( PROT HIS 130 NE2 ) 0.48064 ( PROT HIS 130 CE1 ) 0.48064 ( PROT HIS 130 C ) 0.60080 ( PROT HIS 130 O ) 0.60080 ( PROT VAL 131 N ) 0.60080 ( PROT VAL 131 H ) 0.48064 ( PROT VAL 131 CA ) 0.60080 ( PROT VAL 131 CB ) 0.48064 ( PROT VAL 131 CG1 ) 0.48064 ( PROT VAL 131 CG2 ) 0.48064 ( PROT VAL 131 C ) 0.60080 ( PROT VAL 131 O ) 0.60080 ( PROT ILE 132 N ) 0.60080 ( PROT ILE 132 H ) 0.48064 ( PROT ILE 132 CA ) 0.60080 ( PROT ILE 132 CB ) 0.48064 ( PROT ILE 132 CG2 ) 0.48064 ( PROT ILE 132 CG1 ) 0.48064 ( PROT ILE 132 CD ) 0.48064 ( PROT ILE 132 C ) 0.60080 ( PROT ILE 132 O ) 0.60080 ( PROT PHE 133 N ) 0.60080 ( PROT PHE 133 H ) 0.48064 ( PROT PHE 133 CA ) 0.60080 ( PROT PHE 133 CB ) 0.48064 ( PROT PHE 133 CG ) 0.48064 ( PROT PHE 133 CD1 ) 0.48064 ( PROT PHE 133 CD2 ) 0.48064 ( PROT PHE 133 CE1 ) 0.48064 ( PROT PHE 133 CE2 ) 0.48064 ( PROT PHE 133 CZ ) 0.48064 ( PROT PHE 133 C ) 0.60080 ( PROT PHE 133 O ) 0.60080 ( PROT ASN 134 N ) 0.60080 ( PROT ASN 134 H ) 0.48064 ( PROT ASN 134 CA ) 0.60080 ( PROT ASN 134 CB ) 0.48064 ( PROT ASN 134 CG ) 0.48064 ( PROT ASN 134 OD1 ) 0.48064 ( PROT ASN 134 ND2 ) 0.48064 ( PROT ASN 134 HD21 ) 0.48064 ( PROT ASN 134 HD22 ) 0.48064 ( PROT ASN 134 C ) 0.60080 ( PROT ASN 134 O ) 0.60080 ( PROT TYR 135 N ) 0.60080 ( PROT TYR 135 H ) 0.48064 ( PROT TYR 135 CA ) 0.60080 ( PROT TYR 135 CB ) 0.48064 ( PROT TYR 135 CG ) 0.48064 ( PROT TYR 135 CD1 ) 0.48064 ( PROT TYR 135 CE1 ) 0.48064 ( PROT TYR 135 CD2 ) 0.48064 ( PROT TYR 135 CE2 ) 0.48064 ( PROT TYR 135 CZ ) 0.48064 ( PROT TYR 135 OH ) 0.48064 ( PROT TYR 135 HH ) 0.48064 ( PROT TYR 135 C ) 0.60080 ( PROT TYR 135 O ) 0.60080 ( PROT LYS 136 N ) 0.60080 ( PROT LYS 136 H ) 0.48064 ( PROT LYS 136 CA ) 0.60080 ( PROT LYS 136 CB ) 0.48064 ( PROT LYS 136 CG ) 0.48064 ( PROT LYS 136 CD ) 0.48064 ( PROT LYS 136 CE ) 0.48064 ( PROT LYS 136 NZ ) 0.48064 ( PROT LYS 136 HZ1 ) 0.48064 ( PROT LYS 136 HZ2 ) 0.48064 ( PROT LYS 136 HZ3 ) 0.48064 ( PROT LYS 136 C ) 0.60080 ( PROT LYS 136 O ) 0.60080 ( PROT GLY 137 N ) 0.60080 ( PROT GLY 137 H ) 0.48064 ( PROT GLY 137 CA ) 0.60080 ( PROT GLY 137 C ) 0.60080 ( PROT GLY 137 O ) 0.60080 ( PROT LYS 138 N ) 0.60080 ( PROT LYS 138 H ) 0.48064 ( PROT LYS 138 CA ) 0.60080 ( PROT LYS 138 CB ) 0.48064 ( PROT LYS 138 CG ) 0.48064 ( PROT LYS 138 CD ) 0.48064 ( PROT LYS 138 CE ) 0.48064 ( PROT LYS 138 NZ ) 0.48064 ( PROT LYS 138 HZ1 ) 0.48064 ( PROT LYS 138 HZ2 ) 0.48064 ( PROT LYS 138 HZ3 ) 0.48064 ( PROT LYS 138 C ) 0.60080 ( PROT LYS 138 O ) 0.60080 ( PROT ASN 139 N ) 0.60080 ( PROT ASN 139 H ) 0.48064 ( PROT ASN 139 CA ) 0.60080 ( PROT ASN 139 CB ) 0.48064 ( PROT ASN 139 CG ) 0.48064 ( PROT ASN 139 OD1 ) 0.48064 ( PROT ASN 139 ND2 ) 0.48064 ( PROT ASN 139 HD21 ) 0.48064 ( PROT ASN 139 HD22 ) 0.48064 ( PROT ASN 139 C ) 0.60080 ( PROT ASN 139 O ) 0.60080 ( PROT VAL 140 N ) 0.60080 ( PROT VAL 140 H ) 0.48064 ( PROT VAL 140 CA ) 0.60080 ( PROT VAL 140 CB ) 0.48064 ( PROT VAL 140 CG1 ) 0.48064 ( PROT VAL 140 CG2 ) 0.48064 ( PROT VAL 140 C ) 0.60080 ( PROT VAL 140 O ) 0.60080 ( PROT LEU 141 N ) 0.60080 ( PROT LEU 141 H ) 0.48064 ( PROT LEU 141 CA ) 0.60080 ( PROT LEU 141 CB ) 0.48064 ( PROT LEU 141 CG ) 0.48064 ( PROT LEU 141 CD1 ) 0.48064 ( PROT LEU 141 CD2 ) 0.48064 ( PROT LEU 141 C ) 0.60080 ( PROT LEU 141 O ) 0.60080 ( PROT ILE 142 N ) 0.60080 ( PROT ILE 142 H ) 0.48064 ( PROT ILE 142 CA ) 0.60080 ( PROT ILE 142 CB ) 0.48064 ( PROT ILE 142 CG2 ) 0.48064 ( PROT ILE 142 CG1 ) 0.48064 ( PROT ILE 142 CD ) 0.48064 ( PROT ILE 142 C ) 0.60080 ( PROT ILE 142 O ) 0.60080 ( PROT ASN 143 N ) 0.60080 ( PROT ASN 143 H ) 0.48064 ( PROT ASN 143 CA ) 0.60080 ( PROT ASN 143 CB ) 0.48064 ( PROT ASN 143 CG ) 0.48064 ( PROT ASN 143 OD1 ) 0.48064 ( PROT ASN 143 ND2 ) 0.48064 ( PROT ASN 143 HD21 ) 0.48064 ( PROT ASN 143 HD22 ) 0.48064 ( PROT ASN 143 C ) 0.60080 ( PROT ASN 143 O ) 0.60080 ( PROT LYS 144 N ) 0.60080 ( PROT LYS 144 H ) 0.48064 ( PROT LYS 144 CA ) 0.60080 ( PROT LYS 144 CB ) 0.48064 ( PROT LYS 144 CG ) 0.48064 ( PROT LYS 144 CD ) 0.48064 ( PROT LYS 144 CE ) 0.48064 ( PROT LYS 144 NZ ) 0.48064 ( PROT LYS 144 HZ1 ) 0.48064 ( PROT LYS 144 HZ2 ) 0.48064 ( PROT LYS 144 HZ3 ) 0.48064 ( PROT LYS 144 C ) 0.60080 ( PROT LYS 144 O ) 0.60080 ( PROT ASP 145 N ) 0.60080 ( PROT ASP 145 H ) 0.48064 ( PROT ASP 145 CA ) 0.60080 ( PROT ASP 145 CB ) 0.48064 ( PROT ASP 145 CG ) 0.48064 ( PROT ASP 145 OD1 ) 0.48064 ( PROT ASP 145 OD2 ) 0.48064 ( PROT ASP 145 C ) 0.60080 ( PROT ASP 145 O ) 0.60080 ( PROT ILE 146 N ) 0.60080 ( PROT ILE 146 H ) 0.48064 ( PROT ILE 146 CA ) 0.60080 ( PROT ILE 146 CB ) 0.48064 ( PROT ILE 146 CG2 ) 0.48064 ( PROT ILE 146 CG1 ) 0.48064 ( PROT ILE 146 CD ) 0.48064 ( PROT ILE 146 C ) 0.60080 ( PROT ILE 146 O ) 0.60080 ( PROT ARG 147 N ) 0.60080 ( PROT ARG 147 H ) 0.48064 ( PROT ARG 147 CA ) 0.60080 ( PROT ARG 147 CB ) 0.48064 ( PROT ARG 147 CG ) 0.48064 ( PROT ARG 147 CD ) 0.48064 ( PROT ARG 147 NE ) 0.48064 ( PROT ARG 147 HE ) 0.48064 ( PROT ARG 147 CZ ) 0.48064 ( PROT ARG 147 NH1 ) 0.48064 ( PROT ARG 147 HH11 ) 0.48064 ( PROT ARG 147 HH12 ) 0.48064 ( PROT ARG 147 NH2 ) 0.48064 ( PROT ARG 147 HH21 ) 0.48064 ( PROT ARG 147 HH22 ) 0.48064 ( PROT ARG 147 C ) 0.60080 ( PROT ARG 147 O ) 0.60080 ( PROT CYS 148 N ) 0.60080 ( PROT CYS 148 H ) 0.48064 ( PROT CYS 148 CA ) 0.60080 ( PROT CYS 148 CB ) 0.48064 ( PROT CYS 148 SG ) 0.48064 ( PROT CYS 148 C ) 0.60080 ( PROT CYS 148 O ) 0.60080 ( PROT LYS 149 N ) 0.60080 ( PROT LYS 149 H ) 0.48064 ( PROT LYS 149 CA ) 0.60080 ( PROT LYS 149 CB ) 0.48064 ( PROT LYS 149 CG ) 0.48064 ( PROT LYS 149 CD ) 0.48064 ( PROT LYS 149 CE ) 0.48064 ( PROT LYS 149 NZ ) 0.48064 ( PROT LYS 149 HZ1 ) 0.48064 ( PROT LYS 149 HZ2 ) 0.48064 ( PROT LYS 149 HZ3 ) 0.48064 ( PROT LYS 149 C ) 0.60080 ( PROT LYS 149 O ) 0.60080 ( PROT ASP 150 N ) 0.60080 ( PROT ASP 150 H ) 0.48064 ( PROT ASP 150 CA ) 0.60080 ( PROT ASP 150 CB ) 0.48064 ( PROT ASP 150 CG ) 0.48064 ( PROT ASP 150 OD1 ) 0.48064 ( PROT ASP 150 OD2 ) 0.48064 ( PROT ASP 150 C ) 0.60080 ( PROT ASP 150 O ) 0.60080 ( PROT ASP 151 N ) 0.60080 ( PROT ASP 151 H ) 0.48064 ( PROT ASP 151 CA ) 0.60080 ( PROT ASP 151 CB ) 0.48064 ( PROT ASP 151 CG ) 0.48064 ( PROT ASP 151 OD1 ) 0.48064 ( PROT ASP 151 OD2 ) 0.48064 ( PROT ASP 151 C ) 0.60080 ( PROT ASP 151 O ) 0.60080 ( PROT GLU 152 N ) 0.60080 ( PROT GLU 152 H ) 0.48064 ( PROT GLU 152 CA ) 0.60080 ( PROT GLU 152 CB ) 0.48064 ( PROT GLU 152 CG ) 0.48064 ( PROT GLU 152 CD ) 0.48064 ( PROT GLU 152 OE1 ) 0.48064 ( PROT GLU 152 OE2 ) 0.48064 ( PROT GLU 152 C ) 0.60080 ( PROT GLU 152 O ) 0.60080 ( PROT PHE 153 N ) 0.60080 ( PROT PHE 153 H ) 0.48064 ( PROT PHE 153 CA ) 0.60080 ( PROT PHE 153 CB ) 0.48064 ( PROT PHE 153 CG ) 0.48064 ( PROT PHE 153 CD1 ) 0.48064 ( PROT PHE 153 CD2 ) 0.48064 ( PROT PHE 153 CE1 ) 0.48064 ( PROT PHE 153 CE2 ) 0.48064 ( PROT PHE 153 CZ ) 0.48064 ( PROT PHE 153 C ) 0.60080 ( PROT PHE 153 O ) 0.60080 ( PROT THR 154 N ) 0.60080 ( PROT THR 154 H ) 0.48064 ( PROT THR 154 CA ) 0.60080 ( PROT THR 154 CB ) 0.48064 ( PROT THR 154 OG1 ) 0.48064 ( PROT THR 154 HG1 ) 0.48064 ( PROT THR 154 CG2 ) 0.48064 ( PROT THR 154 C ) 0.60080 ( PROT THR 154 O ) 0.60080 ( PROT HIS 155 N ) 0.60080 ( PROT HIS 155 H ) 0.48064 ( PROT HIS 155 CA ) 0.60080 ( PROT HIS 155 CB ) 0.48064 ( PROT HIS 155 CG ) 0.48064 ( PROT HIS 155 ND1 ) 0.48064 ( PROT HIS 155 HD1 ) 0.48064 ( PROT HIS 155 CD2 ) 0.48064 ( PROT HIS 155 NE2 ) 0.48064 ( PROT HIS 155 CE1 ) 0.48064 ( PROT HIS 155 C ) 0.60080 ( PROT HIS 155 O ) 0.60080 ( PROT LEU 156 N ) 0.60080 ( PROT LEU 156 H ) 0.48064 ( PROT LEU 156 CA ) 0.60080 ( PROT LEU 156 CB ) 0.48064 ( PROT LEU 156 CG ) 0.48064 ( PROT LEU 156 CD1 ) 0.48064 ( PROT LEU 156 CD2 ) 0.48064 ( PROT LEU 156 C ) 0.60080 ( PROT LEU 156 O ) 0.60080 ( PROT TYR 157 N ) 0.60080 ( PROT TYR 157 H ) 0.48064 ( PROT TYR 157 CA ) 0.60080 ( PROT TYR 157 CB ) 0.48064 ( PROT TYR 157 CG ) 0.48064 ( PROT TYR 157 CD1 ) 0.48064 ( PROT TYR 157 CE1 ) 0.48064 ( PROT TYR 157 CD2 ) 0.48064 ( PROT TYR 157 CE2 ) 0.48064 ( PROT TYR 157 CZ ) 0.48064 ( PROT TYR 157 OH ) 0.48064 ( PROT TYR 157 HH ) 0.48064 ( PROT TYR 157 C ) 0.60080 ( PROT TYR 157 O ) 0.60080 ( PROT THR 158 N ) 0.60080 ( PROT THR 158 H ) 0.48064 ( PROT THR 158 CA ) 0.60080 ( PROT THR 158 CB ) 0.48064 ( PROT THR 158 OG1 ) 0.48064 ( PROT THR 158 HG1 ) 0.48064 ( PROT THR 158 CG2 ) 0.48064 ( PROT THR 158 C ) 0.60080 ( PROT THR 158 O ) 0.60080 ( PROT LEU 159 N ) 0.60080 ( PROT LEU 159 H ) 0.48064 ( PROT LEU 159 CA ) 0.60080 ( PROT LEU 159 CB ) 0.48064 ( PROT LEU 159 CG ) 0.48064 ( PROT LEU 159 CD1 ) 0.48064 ( PROT LEU 159 CD2 ) 0.48064 ( PROT LEU 159 C ) 0.60080 ( PROT LEU 159 O ) 0.60080 ( PROT ILE 160 N ) 0.60080 ( PROT ILE 160 H ) 0.48064 ( PROT ILE 160 CA ) 0.60080 ( PROT ILE 160 CB ) 0.48064 ( PROT ILE 160 CG2 ) 0.48064 ( PROT ILE 160 CG1 ) 0.48064 ( PROT ILE 160 CD ) 0.48064 ( PROT ILE 160 C ) 0.60080 ( PROT ILE 160 O ) 0.60080 ( PROT VAL 161 N ) 0.60080 ( PROT VAL 161 H ) 0.48064 ( PROT VAL 161 CA ) 0.60080 ( PROT VAL 161 CB ) 0.48064 ( PROT VAL 161 CG1 ) 0.48064 ( PROT VAL 161 CG2 ) 0.48064 ( PROT VAL 161 C ) 0.60080 ( PROT VAL 161 O ) 0.60080 ( PROT ARG 162 N ) 0.60080 ( PROT ARG 162 H ) 0.48064 ( PROT ARG 162 CA ) 0.60080 ( PROT ARG 162 CB ) 0.48064 ( PROT ARG 162 CG ) 0.48064 ( PROT ARG 162 CD ) 0.48064 ( PROT ARG 162 NE ) 0.48064 ( PROT ARG 162 HE ) 0.48064 ( PROT ARG 162 CZ ) 0.48064 ( PROT ARG 162 NH1 ) 0.48064 ( PROT ARG 162 HH11 ) 0.48064 ( PROT ARG 162 HH12 ) 0.48064 ( PROT ARG 162 NH2 ) 0.48064 ( PROT ARG 162 HH21 ) 0.48064 ( PROT ARG 162 HH22 ) 0.48064 ( PROT ARG 162 C ) 0.60080 ( PROT ARG 162 O ) 0.60080 ( PROT PRO 163 N ) 0.60080 ( PROT PRO 163 CD ) 0.48064 ( PROT PRO 163 CA ) 0.60080 ( PROT PRO 163 CB ) 0.48064 ( PROT PRO 163 CG ) 0.48064 ( PROT PRO 163 C ) 0.60080 ( PROT PRO 163 O ) 0.60080 ( PROT ASP 164 N ) 0.60080 ( PROT ASP 164 H ) 0.48064 ( PROT ASP 164 CA ) 0.60080 ( PROT ASP 164 CB ) 0.48064 ( PROT ASP 164 CG ) 0.48064 ( PROT ASP 164 OD1 ) 0.48064 ( PROT ASP 164 OD2 ) 0.48064 ( PROT ASP 164 C ) 0.60080 ( PROT ASP 164 O ) 0.60080 ( PROT ASN 165 N ) 0.60080 ( PROT ASN 165 H ) 0.48064 ( PROT ASN 165 CA ) 0.60080 ( PROT ASN 165 CB ) 0.48064 ( PROT ASN 165 CG ) 0.48064 ( PROT ASN 165 OD1 ) 0.48064 ( PROT ASN 165 ND2 ) 0.48064 ( PROT ASN 165 HD21 ) 0.48064 ( PROT ASN 165 HD22 ) 0.48064 ( PROT ASN 165 C ) 0.60080 ( PROT ASN 165 O ) 0.60080 ( PROT THR 166 N ) 0.60080 ( PROT THR 166 H ) 0.48064 ( PROT THR 166 CA ) 0.60080 ( PROT THR 166 CB ) 0.48064 ( PROT THR 166 OG1 ) 0.48064 ( PROT THR 166 HG1 ) 0.48064 ( PROT THR 166 CG2 ) 0.48064 ( PROT THR 166 C ) 0.60080 ( PROT THR 166 O ) 0.60080 ( PROT TYR 167 N ) 0.60080 ( PROT TYR 167 H ) 0.48064 ( PROT TYR 167 CA ) 0.60080 ( PROT TYR 167 CB ) 0.48064 ( PROT TYR 167 CG ) 0.48064 ( PROT TYR 167 CD1 ) 0.48064 ( PROT TYR 167 CE1 ) 0.48064 ( PROT TYR 167 CD2 ) 0.48064 ( PROT TYR 167 CE2 ) 0.48064 ( PROT TYR 167 CZ ) 0.48064 ( PROT TYR 167 OH ) 0.48064 ( PROT TYR 167 HH ) 0.48064 ( PROT TYR 167 C ) 0.60080 ( PROT TYR 167 O ) 0.60080 ( PROT GLU 168 N ) 0.60080 ( PROT GLU 168 H ) 0.48064 ( PROT GLU 168 CA ) 0.60080 ( PROT GLU 168 CB ) 0.48064 ( PROT GLU 168 CG ) 0.48064 ( PROT GLU 168 CD ) 0.48064 ( PROT GLU 168 OE1 ) 0.48064 ( PROT GLU 168 OE2 ) 0.48064 ( PROT GLU 168 C ) 0.60080 ( PROT GLU 168 O ) 0.60080 ( PROT VAL 169 N ) 0.60080 ( PROT VAL 169 H ) 0.48064 ( PROT VAL 169 CA ) 0.60080 ( PROT VAL 169 CB ) 0.48064 ( PROT VAL 169 CG1 ) 0.48064 ( PROT VAL 169 CG2 ) 0.48064 ( PROT VAL 169 C ) 0.60080 ( PROT VAL 169 O ) 0.60080 ( PROT LYS 170 N ) 0.60080 ( PROT LYS 170 H ) 0.48064 ( PROT LYS 170 CA ) 0.60080 ( PROT LYS 170 CB ) 0.48064 ( PROT LYS 170 CG ) 0.48064 ( PROT LYS 170 CD ) 0.48064 ( PROT LYS 170 CE ) 0.48064 ( PROT LYS 170 NZ ) 0.48064 ( PROT LYS 170 HZ1 ) 0.48064 ( PROT LYS 170 HZ2 ) 0.48064 ( PROT LYS 170 HZ3 ) 0.48064 ( PROT LYS 170 C ) 0.60080 ( PROT LYS 170 O ) 0.60080 ( PROT ILE 171 N ) 0.60080 ( PROT ILE 171 H ) 0.48064 ( PROT ILE 171 CA ) 0.60080 ( PROT ILE 171 CB ) 0.48064 ( PROT ILE 171 CG2 ) 0.48064 ( PROT ILE 171 CG1 ) 0.48064 ( PROT ILE 171 CD ) 0.48064 ( PROT ILE 171 C ) 0.60080 ( PROT ILE 171 O ) 0.60080 ( PROT ASP 172 N ) 0.60080 ( PROT ASP 172 H ) 0.48064 ( PROT ASP 172 CA ) 0.60080 ( PROT ASP 172 CB ) 0.48064 ( PROT ASP 172 CG ) 0.48064 ( PROT ASP 172 OD1 ) 0.48064 ( PROT ASP 172 OD2 ) 0.48064 ( PROT ASP 172 C ) 0.60080 ( PROT ASP 172 O ) 0.60080 ( PROT ASN 173 N ) 0.60080 ( PROT ASN 173 H ) 0.48064 ( PROT ASN 173 CA ) 0.60080 ( PROT ASN 173 CB ) 0.48064 ( PROT ASN 173 CG ) 0.48064 ( PROT ASN 173 OD1 ) 0.48064 ( PROT ASN 173 ND2 ) 0.48064 ( PROT ASN 173 HD21 ) 0.48064 ( PROT ASN 173 HD22 ) 0.48064 ( PROT ASN 173 C ) 0.60080 ( PROT ASN 173 O ) 0.60080 ( PROT SER 174 N ) 0.60080 ( PROT SER 174 H ) 0.48064 ( PROT SER 174 CA ) 0.60080 ( PROT SER 174 CB ) 0.48064 ( PROT SER 174 OG ) 0.48064 ( PROT SER 174 HG ) 0.48064 ( PROT SER 174 C ) 0.60080 ( PROT SER 174 O ) 0.60080 ( PROT GLN 175 N ) 0.60080 ( PROT GLN 175 H ) 0.48064 ( PROT GLN 175 CA ) 0.60080 ( PROT GLN 175 CB ) 0.48064 ( PROT GLN 175 CG ) 0.48064 ( PROT GLN 175 CD ) 0.48064 ( PROT GLN 175 OE1 ) 0.48064 ( PROT GLN 175 NE2 ) 0.48064 ( PROT GLN 175 HE21 ) 0.48064 ( PROT GLN 175 HE22 ) 0.48064 ( PROT GLN 175 C ) 0.60080 ( PROT GLN 175 O ) 0.60080 ( PROT VAL 176 N ) 0.60080 ( PROT VAL 176 H ) 0.48064 ( PROT VAL 176 CA ) 0.60080 ( PROT VAL 176 CB ) 0.48064 ( PROT VAL 176 CG1 ) 0.48064 ( PROT VAL 176 CG2 ) 0.48064 ( PROT VAL 176 C ) 0.60080 ( PROT VAL 176 O ) 0.60080 ( PROT GLU 177 N ) 0.60080 ( PROT GLU 177 H ) 0.48064 ( PROT GLU 177 CA ) 0.60080 ( PROT GLU 177 CB ) 0.48064 ( PROT GLU 177 CG ) 0.48064 ( PROT GLU 177 CD ) 0.48064 ( PROT GLU 177 OE1 ) 0.48064 ( PROT GLU 177 OE2 ) 0.48064 ( PROT GLU 177 C ) 0.60080 ( PROT GLU 177 O ) 0.60080 ( PROT SER 178 N ) 0.60080 ( PROT SER 178 H ) 0.48064 ( PROT SER 178 CA ) 0.60080 ( PROT SER 178 CB ) 0.48064 ( PROT SER 178 OG ) 0.48064 ( PROT SER 178 HG ) 0.48064 ( PROT SER 178 C ) 0.60080 ( PROT SER 178 O ) 0.60080 ( PROT GLY 179 N ) 0.60080 ( PROT GLY 179 H ) 0.48064 ( PROT GLY 179 CA ) 0.60080 ( PROT GLY 179 C ) 0.60080 ( PROT GLY 179 O ) 0.60080 ( PROT SER 180 N ) 0.60080 ( PROT SER 180 H ) 0.48064 ( PROT SER 180 CA ) 0.60080 ( PROT SER 180 CB ) 0.48064 ( PROT SER 180 OG ) 0.48064 ( PROT SER 180 HG ) 0.48064 ( PROT SER 180 C ) 0.60080 ( PROT SER 180 O ) 0.60080 ( PROT LEU 181 N ) 0.60080 ( PROT LEU 181 H ) 0.48064 ( PROT LEU 181 CA ) 0.60080 ( PROT LEU 181 CB ) 0.48064 ( PROT LEU 181 CG ) 0.48064 ( PROT LEU 181 CD1 ) 0.48064 ( PROT LEU 181 CD2 ) 0.48064 ( PROT LEU 181 C ) 0.60080 ( PROT LEU 181 O ) 0.60080 ( PROT GLU 182 N ) 0.60080 ( PROT GLU 182 H ) 0.48064 ( PROT GLU 182 CA ) 0.60080 ( PROT GLU 182 CB ) 0.48064 ( PROT GLU 182 CG ) 0.48064 ( PROT GLU 182 CD ) 0.48064 ( PROT GLU 182 OE1 ) 0.48064 ( PROT GLU 182 OE2 ) 0.48064 ( PROT GLU 182 C ) 0.60080 ( PROT GLU 182 O ) 0.60080 ( PROT ASP 183 N ) 0.60080 ( PROT ASP 183 H ) 0.48064 ( PROT ASP 183 CA ) 0.60080 ( PROT ASP 183 CB ) 0.48064 ( PROT ASP 183 CG ) 0.48064 ( PROT ASP 183 OD1 ) 0.48064 ( PROT ASP 183 OD2 ) 0.48064 ( PROT ASP 183 C ) 0.60080 ( PROT ASP 183 O ) 0.60080 ( PROT ASP 184 N ) 0.60080 ( PROT ASP 184 H ) 0.48064 ( PROT ASP 184 CA ) 0.60080 ( PROT ASP 184 CB ) 0.48064 ( PROT ASP 184 CG ) 0.48064 ( PROT ASP 184 OD1 ) 0.48064 ( PROT ASP 184 OD2 ) 0.48064 ( PROT ASP 184 C ) 0.60080 ( PROT ASP 184 O ) 0.60080 ( PROT TRP 185 N ) 0.60080 ( PROT TRP 185 H ) 0.48064 ( PROT TRP 185 CA ) 0.60080 ( PROT TRP 185 CB ) 0.48064 ( PROT TRP 185 CG ) 0.48064 ( PROT TRP 185 CD2 ) 0.48064 ( PROT TRP 185 CE2 ) 0.48064 ( PROT TRP 185 CE3 ) 0.48064 ( PROT TRP 185 CD1 ) 0.48064 ( PROT TRP 185 NE1 ) 0.48064 ( PROT TRP 185 HE1 ) 0.48064 ( PROT TRP 185 CZ2 ) 0.48064 ( PROT TRP 185 CZ3 ) 0.48064 ( PROT TRP 185 CH2 ) 0.48064 ( PROT TRP 185 C ) 0.60080 ( PROT TRP 185 O ) 0.60080 ( PROT ASP 186 N ) 0.60080 ( PROT ASP 186 H ) 0.48064 ( PROT ASP 186 CA ) 0.60080 ( PROT ASP 186 CB ) 0.48064 ( PROT ASP 186 CG ) 0.48064 ( PROT ASP 186 OD1 ) 0.48064 ( PROT ASP 186 OD2 ) 0.48064 ( PROT ASP 186 C ) 0.60080 ( PROT ASP 186 O ) 0.60080 ( PROT PHE 187 N ) 0.60080 ( PROT PHE 187 H ) 0.48064 ( PROT PHE 187 CA ) 0.60080 ( PROT PHE 187 CB ) 0.48064 ( PROT PHE 187 CG ) 0.48064 ( PROT PHE 187 CD1 ) 0.48064 ( PROT PHE 187 CD2 ) 0.48064 ( PROT PHE 187 CE1 ) 0.48064 ( PROT PHE 187 CE2 ) 0.48064 ( PROT PHE 187 CZ ) 0.48064 ( PROT PHE 187 C ) 0.60080 ( PROT PHE 187 O ) 0.60080 ( PROT PRO 188 N ) 0.60080 ( PROT PRO 188 CD ) 0.48064 ( PROT PRO 188 CA ) 0.60080 ( PROT PRO 188 CB ) 0.48064 ( PROT PRO 188 CG ) 0.48064 ( PROT PRO 188 C ) 0.60080 ( PROT PRO 188 O ) 0.60080 ( PROT SER 189 N ) 0.60080 ( PROT SER 189 H ) 0.48064 ( PROT SER 189 CA ) 0.60080 ( PROT SER 189 CB ) 0.48064 ( PROT SER 189 OG ) 0.48064 ( PROT SER 189 HG ) 0.48064 ( PROT SER 189 C ) 0.60080 ( PROT SER 189 O ) 0.60080 ( PROT ILE 190 N ) 0.60080 ( PROT ILE 190 H ) 0.48064 ( PROT ILE 190 CA ) 0.60080 ( PROT ILE 190 CB ) 0.48064 ( PROT ILE 190 CG2 ) 0.48064 ( PROT ILE 190 CG1 ) 0.48064 ( PROT ILE 190 CD ) 0.48064 ( PROT ILE 190 C ) 0.60080 ( PROT ILE 190 O ) 0.60080 ( PROT TYR 191 N ) 0.60080 ( PROT TYR 191 H ) 0.48064 ( PROT TYR 191 CA ) 0.60080 ( PROT TYR 191 CB ) 0.48064 ( PROT TYR 191 CG ) 0.48064 ( PROT TYR 191 CD1 ) 0.48064 ( PROT TYR 191 CE1 ) 0.48064 ( PROT TYR 191 CD2 ) 0.48064 ( PROT TYR 191 CE2 ) 0.48064 ( PROT TYR 191 CZ ) 0.48064 ( PROT TYR 191 OH ) 0.48064 ( PROT TYR 191 HH ) 0.48064 ( PROT TYR 191 C ) 0.60080 ( PROT TYR 191 O ) 0.60080 ( PROT ALA 192 N ) 0.60080 ( PROT ALA 192 H ) 0.48064 ( PROT ALA 192 CA ) 0.60080 ( PROT ALA 192 CB ) 0.48064 ( PROT ALA 192 C ) 0.60080 ( PROT ALA 192 O ) 0.60080 ( PROT TYR 193 N ) 0.60080 ( PROT TYR 193 H ) 0.48064 ( PROT TYR 193 CA ) 0.60080 ( PROT TYR 193 CB ) 0.48064 ( PROT TYR 193 CG ) 0.48064 ( PROT TYR 193 CD1 ) 0.48064 ( PROT TYR 193 CE1 ) 0.48064 ( PROT TYR 193 CD2 ) 0.48064 ( PROT TYR 193 CE2 ) 0.48064 ( PROT TYR 193 CZ ) 0.48064 ( PROT TYR 193 OH ) 0.48064 ( PROT TYR 193 HH ) 0.48064 ( PROT TYR 193 C ) 0.60080 ( PROT TYR 193 O ) 0.60080 ( PROT ASP 194 N ) 0.60080 ( PROT ASP 194 H ) 0.48064 ( PROT ASP 194 CA ) 0.60080 ( PROT ASP 194 CB ) 0.48064 ( PROT ASP 194 CG ) 0.48064 ( PROT ASP 194 OD1 ) 0.48064 ( PROT ASP 194 OD2 ) 0.48064 ( PROT ASP 194 C ) 0.60080 ( PROT ASP 194 O ) 0.60080 ( PROT ASN 195 N ) 0.60080 ( PROT ASN 195 H ) 0.48064 ( PROT ASN 195 CA ) 0.60080 ( PROT ASN 195 CB ) 0.48064 ( PROT ASN 195 CG ) 0.48064 ( PROT ASN 195 OD1 ) 0.48064 ( PROT ASN 195 ND2 ) 0.48064 ( PROT ASN 195 HD21 ) 0.48064 ( PROT ASN 195 HD22 ) 0.48064 ( PROT ASN 195 C ) 0.60080 ( PROT ASN 195 O ) 0.60080 ( PROT PHE 196 N ) 0.60080 ( PROT PHE 196 H ) 0.48064 ( PROT PHE 196 CA ) 0.60080 ( PROT PHE 196 CB ) 0.48064 ( PROT PHE 196 CG ) 0.48064 ( PROT PHE 196 CD1 ) 0.48064 ( PROT PHE 196 CD2 ) 0.48064 ( PROT PHE 196 CE1 ) 0.48064 ( PROT PHE 196 CE2 ) 0.48064 ( PROT PHE 196 CZ ) 0.48064 ( PROT PHE 196 C ) 0.60080 ( PROT PHE 196 O ) 0.60080 ( PROT GLY 197 N ) 0.60080 ( PROT GLY 197 H ) 0.48064 ( PROT GLY 197 CA ) 0.60080 ( PROT GLY 197 C ) 0.60080 ( PROT GLY 197 O ) 0.60080 ( PROT VAL 198 N ) 0.60080 ( PROT VAL 198 H ) 0.48064 ( PROT VAL 198 CA ) 0.60080 ( PROT VAL 198 CB ) 0.48064 ( PROT VAL 198 CG1 ) 0.48064 ( PROT VAL 198 CG2 ) 0.48064 ( PROT VAL 198 C ) 0.60080 ( PROT VAL 198 O ) 0.60080 ( PROT LEU 199 N ) 0.60080 ( PROT LEU 199 H ) 0.48064 ( PROT LEU 199 CA ) 0.60080 ( PROT LEU 199 CB ) 0.48064 ( PROT LEU 199 CG ) 0.48064 ( PROT LEU 199 CD1 ) 0.48064 ( PROT LEU 199 CD2 ) 0.48064 ( PROT LEU 199 C ) 0.60080 ( PROT LEU 199 O ) 0.60080 ( PROT GLY 200 N ) 0.60080 ( PROT GLY 200 H ) 0.48064 ( PROT GLY 200 CA ) 0.60080 ( PROT GLY 200 C ) 0.60080 ( PROT GLY 200 O ) 0.60080 ( PROT LEU 201 N ) 0.60080 ( PROT LEU 201 H ) 0.48064 ( PROT LEU 201 CA ) 0.60080 ( PROT LEU 201 CB ) 0.48064 ( PROT LEU 201 CG ) 0.48064 ( PROT LEU 201 CD1 ) 0.48064 ( PROT LEU 201 CD2 ) 0.48064 ( PROT LEU 201 C ) 0.60080 ( PROT LEU 201 O ) 0.60080 ( PROT ASP 202 N ) 0.60080 ( PROT ASP 202 H ) 0.48064 ( PROT ASP 202 CA ) 0.60080 ( PROT ASP 202 CB ) 0.48064 ( PROT ASP 202 CG ) 0.48064 ( PROT ASP 202 OD1 ) 0.48064 ( PROT ASP 202 OD2 ) 0.48064 ( PROT ASP 202 C ) 0.60080 ( PROT ASP 202 O ) 0.60080 ( PROT LEU 203 N ) 0.60080 ( PROT LEU 203 H ) 0.48064 ( PROT LEU 203 CA ) 0.60080 ( PROT LEU 203 CB ) 0.48064 ( PROT LEU 203 CG ) 0.48064 ( PROT LEU 203 CD1 ) 0.48064 ( PROT LEU 203 CD2 ) 0.48064 ( PROT LEU 203 C ) 0.60080 ( PROT LEU 203 O ) 0.60080 ( PROT TRP 204 N ) 0.60080 ( PROT TRP 204 H ) 0.48064 ( PROT TRP 204 CA ) 0.60080 ( PROT TRP 204 CB ) 0.48064 ( PROT TRP 204 CG ) 0.48064 ( PROT TRP 204 CD2 ) 0.48064 ( PROT TRP 204 CE2 ) 0.48064 ( PROT TRP 204 CE3 ) 0.48064 ( PROT TRP 204 CD1 ) 0.48064 ( PROT TRP 204 NE1 ) 0.48064 ( PROT TRP 204 HE1 ) 0.48064 ( PROT TRP 204 CZ2 ) 0.48064 ( PROT TRP 204 CZ3 ) 0.48064 ( PROT TRP 204 CH2 ) 0.48064 ( PROT TRP 204 C ) 0.60080 ( PROT TRP 204 O ) 0.60080 ( PROT GLN 205 N ) 0.60080 ( PROT GLN 205 H ) 0.48064 ( PROT GLN 205 CA ) 0.60080 ( PROT GLN 205 CB ) 0.48064 ( PROT GLN 205 CG ) 0.48064 ( PROT GLN 205 CD ) 0.48064 ( PROT GLN 205 OE1 ) 0.48064 ( PROT GLN 205 NE2 ) 0.48064 ( PROT GLN 205 HE21 ) 0.48064 ( PROT GLN 205 HE22 ) 0.48064 ( PROT GLN 205 C ) 0.60080 ( PROT GLN 205 O ) 0.60080 ( PROT VAL 206 N ) 0.60080 ( PROT VAL 206 H ) 0.48064 ( PROT VAL 206 CA ) 0.60080 ( PROT VAL 206 CB ) 0.48064 ( PROT VAL 206 CG1 ) 0.48064 ( PROT VAL 206 CG2 ) 0.48064 ( PROT VAL 206 C ) 0.60080 ( PROT VAL 206 O ) 0.60080 ( PROT LYS 207 N ) 0.60080 ( PROT LYS 207 H ) 0.48064 ( PROT LYS 207 CA ) 0.60080 ( PROT LYS 207 CB ) 0.48064 ( PROT LYS 207 CG ) 0.48064 ( PROT LYS 207 CD ) 0.48064 ( PROT LYS 207 CE ) 0.48064 ( PROT LYS 207 NZ ) 0.48064 ( PROT LYS 207 HZ1 ) 0.48064 ( PROT LYS 207 HZ2 ) 0.48064 ( PROT LYS 207 HZ3 ) 0.48064 ( PROT LYS 207 C ) 0.60080 ( PROT LYS 207 O ) 0.60080 ( PROT SER 208 N ) 0.60080 ( PROT SER 208 H ) 0.48064 ( PROT SER 208 CA ) 0.60080 ( PROT SER 208 CB ) 0.48064 ( PROT SER 208 OG ) 0.48064 ( PROT SER 208 HG ) 0.48064 ( PROT SER 208 C ) 0.60080 ( PROT SER 208 O ) 0.60080 ( PROT GLY 209 N ) 0.60080 ( PROT GLY 209 H ) 0.48064 ( PROT GLY 209 CA ) 0.60080 ( PROT GLY 209 C ) 0.60080 ( PROT GLY 209 O ) 0.60080 ( PROT THR 210 N ) 0.60080 ( PROT THR 210 H ) 0.48064 ( PROT THR 210 CA ) 0.60080 ( PROT THR 210 CB ) 0.48064 ( PROT THR 210 OG1 ) 0.48064 ( PROT THR 210 HG1 ) 0.48064 ( PROT THR 210 CG2 ) 0.48064 ( PROT THR 210 C ) 0.60080 ( PROT THR 210 O ) 0.60080 ( PROT ILE 211 N ) 0.60080 ( PROT ILE 211 H ) 0.48064 ( PROT ILE 211 CA ) 0.60080 ( PROT ILE 211 CB ) 0.48064 ( PROT ILE 211 CG2 ) 0.48064 ( PROT ILE 211 CG1 ) 0.48064 ( PROT ILE 211 CD ) 0.48064 ( PROT ILE 211 C ) 0.60080 ( PROT ILE 211 O ) 0.60080 ( PROT PHE 212 N ) 0.60080 ( PROT PHE 212 H ) 0.48064 ( PROT PHE 212 CA ) 0.60080 ( PROT PHE 212 CB ) 0.48064 ( PROT PHE 212 CG ) 0.48064 ( PROT PHE 212 CD1 ) 0.48064 ( PROT PHE 212 CD2 ) 0.48064 ( PROT PHE 212 CE1 ) 0.48064 ( PROT PHE 212 CE2 ) 0.48064 ( PROT PHE 212 CZ ) 0.48064 ( PROT PHE 212 C ) 0.60080 ( PROT PHE 212 O ) 0.60080 ( PROT ASP 213 N ) 0.60080 ( PROT ASP 213 H ) 0.48064 ( PROT ASP 213 CA ) 0.60080 ( PROT ASP 213 CB ) 0.48064 ( PROT ASP 213 CG ) 0.48064 ( PROT ASP 213 OD1 ) 0.48064 ( PROT ASP 213 OD2 ) 0.48064 ( PROT ASP 213 C ) 0.60080 ( PROT ASP 213 O ) 0.60080 ( PROT ASN 214 N ) 0.60080 ( PROT ASN 214 H ) 0.48064 ( PROT ASN 214 CA ) 0.60080 ( PROT ASN 214 CB ) 0.48064 ( PROT ASN 214 CG ) 0.48064 ( PROT ASN 214 OD1 ) 0.48064 ( PROT ASN 214 ND2 ) 0.48064 ( PROT ASN 214 HD21 ) 0.48064 ( PROT ASN 214 HD22 ) 0.48064 ( PROT ASN 214 C ) 0.60080 ( PROT ASN 214 O ) 0.60080 ( PROT PHE 215 N ) 0.60080 ( PROT PHE 215 H ) 0.48064 ( PROT PHE 215 CA ) 0.60080 ( PROT PHE 215 CB ) 0.48064 ( PROT PHE 215 CG ) 0.48064 ( PROT PHE 215 CD1 ) 0.48064 ( PROT PHE 215 CD2 ) 0.48064 ( PROT PHE 215 CE1 ) 0.48064 ( PROT PHE 215 CE2 ) 0.48064 ( PROT PHE 215 CZ ) 0.48064 ( PROT PHE 215 C ) 0.60080 ( PROT PHE 215 O ) 0.60080 ( PROT LEU 216 N ) 0.60080 ( PROT LEU 216 H ) 0.48064 ( PROT LEU 216 CA ) 0.60080 ( PROT LEU 216 CB ) 0.48064 ( PROT LEU 216 CG ) 0.48064 ( PROT LEU 216 CD1 ) 0.48064 ( PROT LEU 216 CD2 ) 0.48064 ( PROT LEU 216 C ) 0.60080 ( PROT LEU 216 O ) 0.60080 ( PROT ILE 217 N ) 0.60080 ( PROT ILE 217 H ) 0.48064 ( PROT ILE 217 CA ) 0.60080 ( PROT ILE 217 CB ) 0.48064 ( PROT ILE 217 CG2 ) 0.48064 ( PROT ILE 217 CG1 ) 0.48064 ( PROT ILE 217 CD ) 0.48064 ( PROT ILE 217 C ) 0.60080 ( PROT ILE 217 O ) 0.60080 ( PROT THR 218 N ) 0.60080 ( PROT THR 218 H ) 0.48064 ( PROT THR 218 CA ) 0.60080 ( PROT THR 218 CB ) 0.48064 ( PROT THR 218 OG1 ) 0.48064 ( PROT THR 218 HG1 ) 0.48064 ( PROT THR 218 CG2 ) 0.48064 ( PROT THR 218 C ) 0.60080 ( PROT THR 218 O ) 0.60080 ( PROT ASN 219 N ) 0.60080 ( PROT ASN 219 H ) 0.48064 ( PROT ASN 219 CA ) 0.60080 ( PROT ASN 219 CB ) 0.48064 ( PROT ASN 219 CG ) 0.48064 ( PROT ASN 219 OD1 ) 0.48064 ( PROT ASN 219 ND2 ) 0.48064 ( PROT ASN 219 HD21 ) 0.48064 ( PROT ASN 219 HD22 ) 0.48064 ( PROT ASN 219 C ) 0.60080 ( PROT ASN 219 O ) 0.60080 ( PROT ASP 220 N ) 0.60080 ( PROT ASP 220 H ) 0.48064 ( PROT ASP 220 CA ) 0.60080 ( PROT ASP 220 CB ) 0.48064 ( PROT ASP 220 CG ) 0.48064 ( PROT ASP 220 OD1 ) 0.48064 ( PROT ASP 220 OD2 ) 0.48064 ( PROT ASP 220 C ) 0.60080 ( PROT ASP 220 O ) 0.60080 ( PROT GLU 221 N ) 0.60080 ( PROT GLU 221 H ) 0.48064 ( PROT GLU 221 CA ) 0.60080 ( PROT GLU 221 CB ) 0.48064 ( PROT GLU 221 CG ) 0.48064 ( PROT GLU 221 CD ) 0.48064 ( PROT GLU 221 OE1 ) 0.48064 ( PROT GLU 221 OE2 ) 0.48064 ( PROT GLU 221 C ) 0.60080 ( PROT GLU 221 O ) 0.60080 ( PROT ALA 222 N ) 0.60080 ( PROT ALA 222 H ) 0.48064 ( PROT ALA 222 CA ) 0.60080 ( PROT ALA 222 CB ) 0.48064 ( PROT ALA 222 C ) 0.60080 ( PROT ALA 222 O ) 0.60080 ( PROT TYR 223 N ) 0.60080 ( PROT TYR 223 H ) 0.48064 ( PROT TYR 223 CA ) 0.60080 ( PROT TYR 223 CB ) 0.48064 ( PROT TYR 223 CG ) 0.48064 ( PROT TYR 223 CD1 ) 0.48064 ( PROT TYR 223 CE1 ) 0.48064 ( PROT TYR 223 CD2 ) 0.48064 ( PROT TYR 223 CE2 ) 0.48064 ( PROT TYR 223 CZ ) 0.48064 ( PROT TYR 223 OH ) 0.48064 ( PROT TYR 223 HH ) 0.48064 ( PROT TYR 223 C ) 0.60080 ( PROT TYR 223 O ) 0.60080 ( PROT ALA 224 N ) 0.60080 ( PROT ALA 224 H ) 0.48064 ( PROT ALA 224 CA ) 0.60080 ( PROT ALA 224 CB ) 0.48064 ( PROT ALA 224 C ) 0.60080 ( PROT ALA 224 O ) 0.60080 ( PROT GLU 225 N ) 0.60080 ( PROT GLU 225 H ) 0.48064 ( PROT GLU 225 CA ) 0.60080 ( PROT GLU 225 CB ) 0.48064 ( PROT GLU 225 CG ) 0.48064 ( PROT GLU 225 CD ) 0.48064 ( PROT GLU 225 OE1 ) 0.48064 ( PROT GLU 225 OE2 ) 0.48064 ( PROT GLU 225 C ) 0.60080 ( PROT GLU 225 O ) 0.60080 ( PROT GLU 226 N ) 0.60080 ( PROT GLU 226 H ) 0.48064 ( PROT GLU 226 CA ) 0.60080 ( PROT GLU 226 CB ) 0.48064 ( PROT GLU 226 CG ) 0.48064 ( PROT GLU 226 CD ) 0.48064 ( PROT GLU 226 OE1 ) 0.48064 ( PROT GLU 226 OE2 ) 0.48064 ( PROT GLU 226 C ) 0.60080 ( PROT GLU 226 O ) 0.60080 ( PROT PHE 227 N ) 0.60080 ( PROT PHE 227 H ) 0.48064 ( PROT PHE 227 CA ) 0.60080 ( PROT PHE 227 CB ) 0.48064 ( PROT PHE 227 CG ) 0.48064 ( PROT PHE 227 CD1 ) 0.48064 ( PROT PHE 227 CD2 ) 0.48064 ( PROT PHE 227 CE1 ) 0.48064 ( PROT PHE 227 CE2 ) 0.48064 ( PROT PHE 227 CZ ) 0.48064 ( PROT PHE 227 C ) 0.60080 ( PROT PHE 227 O ) 0.60080 ( PROT GLY 228 N ) 0.60080 ( PROT GLY 228 H ) 0.48064 ( PROT GLY 228 CA ) 0.60080 ( PROT GLY 228 C ) 0.60080 ( PROT GLY 228 O ) 0.60080 ( PROT ASN 229 N ) 0.60080 ( PROT ASN 229 H ) 0.48064 ( PROT ASN 229 CA ) 0.60080 ( PROT ASN 229 CB ) 0.48064 ( PROT ASN 229 CG ) 0.48064 ( PROT ASN 229 OD1 ) 0.48064 ( PROT ASN 229 ND2 ) 0.48064 ( PROT ASN 229 HD21 ) 0.48064 ( PROT ASN 229 HD22 ) 0.48064 ( PROT ASN 229 C ) 0.60080 ( PROT ASN 229 O ) 0.60080 ( PROT GLU 230 N ) 0.60080 ( PROT GLU 230 H ) 0.48064 ( PROT GLU 230 CA ) 0.60080 ( PROT GLU 230 CB ) 0.48064 ( PROT GLU 230 CG ) 0.48064 ( PROT GLU 230 CD ) 0.48064 ( PROT GLU 230 OE1 ) 0.48064 ( PROT GLU 230 OE2 ) 0.48064 ( PROT GLU 230 C ) 0.60080 ( PROT GLU 230 O ) 0.60080 ( PROT THR 231 N ) 0.60080 ( PROT THR 231 H ) 0.48064 ( PROT THR 231 CA ) 0.60080 ( PROT THR 231 CB ) 0.48064 ( PROT THR 231 OG1 ) 0.48064 ( PROT THR 231 HG1 ) 0.48064 ( PROT THR 231 CG2 ) 0.48064 ( PROT THR 231 C ) 0.60080 ( PROT THR 231 O ) 0.60080 ( PROT TRP 232 N ) 0.60080 ( PROT TRP 232 H ) 0.48064 ( PROT TRP 232 CA ) 0.60080 ( PROT TRP 232 CB ) 0.48064 ( PROT TRP 232 CG ) 0.48064 ( PROT TRP 232 CD2 ) 0.48064 ( PROT TRP 232 CE2 ) 0.48064 ( PROT TRP 232 CE3 ) 0.48064 ( PROT TRP 232 CD1 ) 0.48064 ( PROT TRP 232 NE1 ) 0.48064 ( PROT TRP 232 HE1 ) 0.48064 ( PROT TRP 232 CZ2 ) 0.48064 ( PROT TRP 232 CZ3 ) 0.48064 ( PROT TRP 232 CH2 ) 0.48064 ( PROT TRP 232 C ) 0.60080 ( PROT TRP 232 O ) 0.60080 ( PROT GLY 233 N ) 0.60080 ( PROT GLY 233 H ) 0.48064 ( PROT GLY 233 CA ) 0.60080 ( PROT GLY 233 C ) 0.60080 ( PROT GLY 233 O ) 0.60080 ( PROT VAL 234 N ) 0.60080 ( PROT VAL 234 H ) 0.48064 ( PROT VAL 234 CA ) 0.60080 ( PROT VAL 234 CB ) 0.48064 ( PROT VAL 234 CG1 ) 0.48064 ( PROT VAL 234 CG2 ) 0.48064 ( PROT VAL 234 C ) 0.60080 ( PROT VAL 234 O ) 0.60080 ( PROT THR 235 N ) 0.60080 ( PROT THR 235 H ) 0.48064 ( PROT THR 235 CA ) 0.60080 ( PROT THR 235 CB ) 0.48064 ( PROT THR 235 OG1 ) 0.48064 ( PROT THR 235 HG1 ) 0.48064 ( PROT THR 235 CG2 ) 0.48064 ( PROT THR 235 C ) 0.60080 ( PROT THR 235 O ) 0.60080 ( PROT LYS 236 N ) 0.60080 ( PROT LYS 236 H ) 0.48064 ( PROT LYS 236 CA ) 0.60080 ( PROT LYS 236 CB ) 0.48064 ( PROT LYS 236 CG ) 0.48064 ( PROT LYS 236 CD ) 0.48064 ( PROT LYS 236 CE ) 0.48064 ( PROT LYS 236 NZ ) 0.48064 ( PROT LYS 236 HZ1 ) 0.48064 ( PROT LYS 236 HZ2 ) 0.48064 ( PROT LYS 236 HZ3 ) 0.48064 ( PROT LYS 236 C ) 0.60080 ( PROT LYS 236 O ) 0.60080 ( PROT ALA 237 N ) 0.60080 ( PROT ALA 237 H ) 0.48064 ( PROT ALA 237 CA ) 0.60080 ( PROT ALA 237 CB ) 0.48064 ( PROT ALA 237 C ) 0.60080 ( PROT ALA 237 O ) 0.60080 ( PROT ALA 238 N ) 0.60080 ( PROT ALA 238 H ) 0.48064 ( PROT ALA 238 CA ) 0.60080 ( PROT ALA 238 CB ) 0.48064 ( PROT ALA 238 C ) 0.60080 ( PROT ALA 238 O ) 0.60080 ( PROT GLU 239 N ) 0.60080 ( PROT GLU 239 H ) 0.48064 ( PROT GLU 239 CA ) 0.60080 ( PROT GLU 239 CB ) 0.48064 ( PROT GLU 239 CG ) 0.48064 ( PROT GLU 239 CD ) 0.48064 ( PROT GLU 239 OE1 ) 0.48064 ( PROT GLU 239 OE2 ) 0.48064 ( PROT GLU 239 C ) 0.60080 ( PROT GLU 239 O ) 0.60080 ( PROT LYS 240 N ) 0.60080 ( PROT LYS 240 H ) 0.48064 ( PROT LYS 240 CA ) 0.60080 ( PROT LYS 240 CB ) 0.48064 ( PROT LYS 240 CG ) 0.48064 ( PROT LYS 240 CD ) 0.48064 ( PROT LYS 240 CE ) 0.48064 ( PROT LYS 240 NZ ) 0.48064 ( PROT LYS 240 HZ1 ) 0.48064 ( PROT LYS 240 HZ2 ) 0.48064 ( PROT LYS 240 HZ3 ) 0.48064 ( PROT LYS 240 C ) 0.60080 ( PROT LYS 240 O ) 0.60080 ( PROT GLN 241 N ) 0.60080 ( PROT GLN 241 H ) 0.48064 ( PROT GLN 241 CA ) 0.60080 ( PROT GLN 241 CB ) 0.48064 ( PROT GLN 241 CG ) 0.48064 ( PROT GLN 241 CD ) 0.48064 ( PROT GLN 241 OE1 ) 0.48064 ( PROT GLN 241 NE2 ) 0.48064 ( PROT GLN 241 HE21 ) 0.48064 ( PROT GLN 241 HE22 ) 0.48064 ( PROT GLN 241 C ) 0.60080 ( PROT GLN 241 O ) 0.60080 ( PROT MET 242 N ) 0.60080 ( PROT MET 242 H ) 0.48064 ( PROT MET 242 CA ) 0.60080 ( PROT MET 242 CB ) 0.48064 ( PROT MET 242 CG ) 0.48064 ( PROT MET 242 SD ) 0.48064 ( PROT MET 242 CE ) 0.48064 ( PROT MET 242 C ) 0.60080 ( PROT MET 242 O ) 0.60080 ( PROT LYS 243 N ) 0.60080 ( PROT LYS 243 H ) 0.48064 ( PROT LYS 243 CA ) 0.60080 ( PROT LYS 243 CB ) 0.48064 ( PROT LYS 243 CG ) 0.48064 ( PROT LYS 243 CD ) 0.48064 ( PROT LYS 243 CE ) 0.48064 ( PROT LYS 243 NZ ) 0.48064 ( PROT LYS 243 HZ1 ) 0.48064 ( PROT LYS 243 HZ2 ) 0.48064 ( PROT LYS 243 HZ3 ) 0.48064 ( PROT LYS 243 C ) 0.60080 ( PROT LYS 243 O ) 0.60080 ( PROT ASP 244 N ) 0.60080 ( PROT ASP 244 H ) 0.48064 ( PROT ASP 244 CA ) 0.60080 ( PROT ASP 244 CB ) 0.48064 ( PROT ASP 244 CG ) 0.48064 ( PROT ASP 244 OD1 ) 0.48064 ( PROT ASP 244 OD2 ) 0.48064 ( PROT ASP 244 C ) 0.60080 ( PROT ASP 244 O ) 0.60080 ( PROT LYS 245 N ) 0.60080 ( PROT LYS 245 H ) 0.48064 ( PROT LYS 245 CA ) 0.60080 ( PROT LYS 245 CB ) 0.48064 ( PROT LYS 245 CG ) 0.48064 ( PROT LYS 245 CD ) 0.48064 ( PROT LYS 245 CE ) 0.48064 ( PROT LYS 245 NZ ) 0.48064 ( PROT LYS 245 HZ1 ) 0.48064 ( PROT LYS 245 HZ2 ) 0.48064 ( PROT LYS 245 HZ3 ) 0.48064 ( PROT LYS 245 C ) 0.60080 ( PROT LYS 245 O ) 0.60080 ( PROT GLN 246 N ) 0.60080 ( PROT GLN 246 H ) 0.48064 ( PROT GLN 246 CA ) 0.60080 ( PROT GLN 246 CB ) 0.48064 ( PROT GLN 246 CG ) 0.48064 ( PROT GLN 246 CD ) 0.48064 ( PROT GLN 246 OE1 ) 0.48064 ( PROT GLN 246 NE2 ) 0.48064 ( PROT GLN 246 HE21 ) 0.48064 ( PROT GLN 246 HE22 ) 0.48064 ( PROT GLN 246 C ) 0.60080 ( PROT GLN 246 O ) 0.60080 ( PROT ASP 247 N ) 0.60080 ( PROT ASP 247 H ) 0.48064 ( PROT ASP 247 CA ) 0.60080 ( PROT ASP 247 CB ) 0.48064 ( PROT ASP 247 CG ) 0.48064 ( PROT ASP 247 OD1 ) 0.48064 ( PROT ASP 247 OD2 ) 0.48064 ( PROT ASP 247 C ) 0.60080 ( PROT ASP 247 O ) 0.60080 ( PROT GLU 248 N ) 0.60080 ( PROT GLU 248 H ) 0.48064 ( PROT GLU 248 CA ) 0.60080 ( PROT GLU 248 CB ) 0.48064 ( PROT GLU 248 CG ) 0.48064 ( PROT GLU 248 CD ) 0.48064 ( PROT GLU 248 OE1 ) 0.48064 ( PROT GLU 248 OE2 ) 0.48064 ( PROT GLU 248 C ) 0.60080 ( PROT GLU 248 O ) 0.60080 ( PROT GLU 249 N ) 0.60080 ( PROT GLU 249 H ) 0.48064 ( PROT GLU 249 CA ) 0.60080 ( PROT GLU 249 CB ) 0.48064 ( PROT GLU 249 CG ) 0.48064 ( PROT GLU 249 CD ) 0.48064 ( PROT GLU 249 OE1 ) 0.48064 ( PROT GLU 249 OE2 ) 0.48064 ( PROT GLU 249 C ) 0.60080 ( PROT GLU 249 OT1 ) 0.48064 ( PROT GLU 249 OT2 ) 0.48064 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35965 35.19901 108.53856 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00032 0.00001 0.00069 ROTATION MATRIX 1.000000 -0.000089 -0.000044 0.000089 1.000000 0.000032 0.000044 -0.000032 1.000000 AXIS OF ROTATION IS 0.308039 0.420509 -0.853395 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 674.4093 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.526383 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.5264" Parameter: A <- "0.5264" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41751 35.26604 108.71664 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00354 0.00861 -0.00269 ROTATION MATRIX 1.000000 -0.000524 -0.000232 0.000523 1.000000 -0.000583 0.000232 0.000583 1.000000 AXIS OF ROTATION IS -0.713191 0.284233 -0.640757 ANGLE IS 0.05 TOTAL SQUARE DIFF IS 68.6320 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.525005 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.5264" RDCMND substituted energy or value "?RMS" to " 0.5250" Parameter: A <- "0.5264 0.5250" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *8400 0.5264 0.5250 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 553.72" Parameter: H <- "553.72" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -2977.29831 553.72206 0.53409 ENER INTERN> 79.08523 339.99855 0.00000 264.68726 49.23047 ENER EXTERN> -2287.19023 -1423.10960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-2977.30" Parameter: B <- "-2977.30" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1423.11" Parameter: C <- "-1423.11" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2287.19" Parameter: C <- "-3710.30" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3710.30" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 79.09" Parameter: D <- "79.09" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 340.00" Parameter: D <- " 419.09" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 264.69" Parameter: D <- " 683.78" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 49.23" Parameter: D <- " 733.01" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 733.01" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 8400 ENER= -2977.30 GRMS= 0.53 ELEC= -1423.11 VDW= -2287.19 RDTITL> *EXTERNAL= -3710.30 INTERNAL= 733.01 USER= 0.00 HARM= 553.72 RDTITL> *BOND= 79.09 ANGL= 340.00 DIHE= 264.69 IMPR= 49.23 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "8400" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_8400.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_8400.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 8400 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 8400 ENER= -2977.30 GRMS= 0.53 ELEC= -1423.11 VDW= -2287.19 RDTITL> *EXTERNAL= -3710.30 INTERNAL= 733.01 USER= 0.00 HARM= 553.72 RDTITL> *BOND= 79.09 ANGL= 340.00 DIHE= 264.69 IMPR= 49.23 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "8400" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_8400.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_8400.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 8400 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 8400 ENER= -2977.30 GRMS= 0.53 ELEC= -1423.11 VDW= -2287.19 RDTITL> *EXTERNAL= -3710.30 INTERNAL= 733.01 USER= 0.00 HARM= 553.72 RDTITL> *BOND= 79.09 ANGL= 340.00 DIHE= 264.69 IMPR= 49.23 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 8400 0.5264 0.5250 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "8400" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 505678 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506243 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2617.08679 -360.21152 0.26501 0.02000 MINI INTERN> 79.08523 339.99855 0.00000 264.68726 49.23047 MINI EXTERN> -2287.19023 -1423.10960 0.00000 0.00000 0.00000 MINI CONSTR> 360.21152 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2555.08697 -61.99982 7.39095 0.00360 MINI INTERN> 125.66244 350.40943 0.00000 266.60719 49.04809 MINI EXTERN> -2287.79920 -1431.87408 0.00000 0.00000 0.00000 MINI CONSTR> 372.85916 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506207 ATOM PAIRS WERE FOUND FOR ATOM LIST 37135 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -2622.30773 67.22076 0.66927 0.00065 MINI INTERN> 74.15556 337.33564 0.00000 266.25680 49.29081 MINI EXTERN> -2288.80523 -1433.24703 0.00000 0.00000 0.00000 MINI CONSTR> 372.70572 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2623.83530 1.52757 0.36920 0.00028 MINI INTERN> 74.40265 336.03752 0.00000 266.09798 49.34051 MINI EXTERN> -2289.35770 -1433.33609 0.00000 0.00000 0.00000 MINI CONSTR> 372.97984 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506196 ATOM PAIRS WERE FOUND FOR ATOM LIST 37125 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -2624.38468 0.54938 0.40878 0.00029 MINI INTERN> 74.40207 335.59454 0.00000 266.07548 49.29043 MINI EXTERN> -2289.75632 -1433.46546 0.00000 0.00000 0.00000 MINI CONSTR> 373.47458 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2624.98172 0.59704 0.12532 0.00013 MINI INTERN> 73.96391 335.41571 0.00000 266.12492 49.22464 MINI EXTERN> -2290.08227 -1433.61901 0.00000 0.00000 0.00000 MINI CONSTR> 373.99039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506196 ATOM PAIRS WERE FOUND FOR ATOM LIST 37123 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -2625.31717 0.33545 0.10606 0.00013 MINI INTERN> 73.90797 335.26234 0.00000 266.09967 49.20167 MINI EXTERN> -2290.32051 -1434.00463 0.00000 0.00000 0.00000 MINI CONSTR> 374.53632 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2625.64096 0.32378 0.10912 0.00013 MINI INTERN> 73.84265 335.11878 0.00000 266.07608 49.17713 MINI EXTERN> -2290.54995 -1434.43495 0.00000 0.00000 0.00000 MINI CONSTR> 375.12931 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506183 ATOM PAIRS WERE FOUND FOR ATOM LIST 37127 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -2625.95506 0.31411 0.17431 0.00014 MINI INTERN> 73.79660 334.94808 0.00000 266.05606 49.14904 MINI EXTERN> -2290.78703 -1434.90446 0.00000 0.00000 0.00000 MINI CONSTR> 375.78665 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2626.23266 0.27760 0.15374 0.00014 MINI INTERN> 73.67880 334.90332 0.00000 266.02220 49.12880 MINI EXTERN> -2290.97483 -1435.32268 0.00000 0.00000 0.00000 MINI CONSTR> 376.33174 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506171 ATOM PAIRS WERE FOUND FOR ATOM LIST 37135 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -2626.49659 0.26393 0.16766 0.00015 MINI INTERN> 73.66643 334.74429 0.00000 265.99382 49.12313 MINI EXTERN> -2291.14957 -1435.75938 0.00000 0.00000 0.00000 MINI CONSTR> 376.88469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2626.72736 0.23076 0.22679 0.00016 MINI INTERN> 73.51898 334.74953 0.00000 265.96462 49.09166 MINI EXTERN> -2291.34383 -1436.15337 0.00000 0.00000 0.00000 MINI CONSTR> 377.44506 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506181 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -2626.96322 0.23587 0.25059 0.00016 MINI INTERN> 73.62154 334.49520 0.00000 265.93581 49.10672 MINI EXTERN> -2291.48850 -1436.60066 0.00000 0.00000 0.00000 MINI CONSTR> 377.96667 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2627.19202 0.22880 0.25514 0.00017 MINI INTERN> 73.46130 334.51071 0.00000 265.90303 49.08440 MINI EXTERN> -2291.65882 -1436.97728 0.00000 0.00000 0.00000 MINI CONSTR> 378.48465 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506176 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -2627.42795 0.23593 0.27056 0.00017 MINI INTERN> 73.37782 334.45553 0.00000 265.86792 49.06851 MINI EXTERN> -2291.83314 -1437.39842 0.00000 0.00000 0.00000 MINI CONSTR> 379.03383 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2627.65305 0.22510 0.25660 0.00018 MINI INTERN> 73.37966 334.30839 0.00000 265.83546 49.07380 MINI EXTERN> -2291.96998 -1437.78994 0.00000 0.00000 0.00000 MINI CONSTR> 379.50957 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506182 ATOM PAIRS WERE FOUND FOR ATOM LIST 37140 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -2627.87699 0.22394 0.27851 0.00019 MINI INTERN> 73.20226 334.37923 0.00000 265.79472 49.04053 MINI EXTERN> -2292.15434 -1438.19707 0.00000 0.00000 0.00000 MINI CONSTR> 380.05768 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2628.15787 0.28089 0.08725 0.00008 MINI INTERN> 73.33555 334.09495 0.00000 265.74873 49.07803 MINI EXTERN> -2292.25594 -1438.64306 0.00000 0.00000 0.00000 MINI CONSTR> 380.48387 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506181 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -2628.26911 0.11123 0.29826 0.00020 MINI INTERN> 73.11728 334.21862 0.00000 265.72916 49.03343 MINI EXTERN> -2292.43394 -1438.93262 0.00000 0.00000 0.00000 MINI CONSTR> 380.99896 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2628.44509 0.17598 0.34598 0.00021 MINI INTERN> 73.47898 333.74946 0.00000 265.69694 49.09015 MINI EXTERN> -2292.52826 -1439.37644 0.00000 0.00000 0.00000 MINI CONSTR> 381.44409 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506183 ATOM PAIRS WERE FOUND FOR ATOM LIST 37136 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -2628.63738 0.19230 0.33262 0.00022 MINI INTERN> 73.26342 333.83811 0.00000 265.66406 49.06222 MINI EXTERN> -2292.68050 -1439.69410 0.00000 0.00000 0.00000 MINI CONSTR> 381.90941 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -2628.95175 0.31437 0.10290 0.00009 MINI INTERN> 73.18280 333.79477 0.00000 265.60624 49.05617 MINI EXTERN> -2292.82573 -1440.12897 0.00000 0.00000 0.00000 MINI CONSTR> 382.36296 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506194 ATOM PAIRS WERE FOUND FOR ATOM LIST 37130 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -2629.12125 0.16950 0.07901 0.00010 MINI INTERN> 73.13395 333.73086 0.00000 265.57785 49.05096 MINI EXTERN> -2292.94398 -1440.42676 0.00000 0.00000 0.00000 MINI CONSTR> 382.75586 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -2629.30607 0.18482 0.08289 0.00010 MINI INTERN> 73.09935 333.66539 0.00000 265.54017 49.04610 MINI EXTERN> -2293.08063 -1440.78529 0.00000 0.00000 0.00000 MINI CONSTR> 383.20884 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506189 ATOM PAIRS WERE FOUND FOR ATOM LIST 37133 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -2629.49077 0.18470 0.13281 0.00010 MINI INTERN> 73.10450 333.58378 0.00000 265.49480 49.04461 MINI EXTERN> -2293.22785 -1441.19166 0.00000 0.00000 0.00000 MINI CONSTR> 383.70106 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -2629.65058 0.15981 0.07600 0.00011 MINI INTERN> 73.02693 333.54031 0.00000 265.46959 49.03815 MINI EXTERN> -2293.33356 -1441.44712 0.00000 0.00000 0.00000 MINI CONSTR> 384.05513 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506189 ATOM PAIRS WERE FOUND FOR ATOM LIST 37139 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -2629.82708 0.17650 0.15908 0.00011 MINI INTERN> 73.07825 333.43614 0.00000 265.41866 49.04094 MINI EXTERN> -2293.48537 -1441.88154 0.00000 0.00000 0.00000 MINI CONSTR> 384.56583 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -2630.00764 0.18056 0.10099 0.00012 MINI INTERN> 72.95221 333.43681 0.00000 265.38593 49.02742 MINI EXTERN> -2293.60925 -1442.17286 0.00000 0.00000 0.00000 MINI CONSTR> 384.97210 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506178 ATOM PAIRS WERE FOUND FOR ATOM LIST 37143 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -2630.16355 0.15591 0.13672 0.00012 MINI INTERN> 72.99076 333.33072 0.00000 265.34506 49.03181 MINI EXTERN> -2293.73381 -1442.52640 0.00000 0.00000 0.00000 MINI CONSTR> 385.39831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -2630.29999 0.13644 0.17931 0.00012 MINI INTERN> 72.98876 333.28208 0.00000 265.30541 49.02810 MINI EXTERN> -2293.85523 -1442.84873 0.00000 0.00000 0.00000 MINI CONSTR> 385.79962 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506197 ATOM PAIRS WERE FOUND FOR ATOM LIST 37134 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -2630.45931 0.15932 0.18930 0.00013 MINI INTERN> 73.02342 333.16146 0.00000 265.26637 49.03621 MINI EXTERN> -2293.97242 -1443.19345 0.00000 0.00000 0.00000 MINI CONSTR> 386.21910 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -2630.59466 0.13534 0.21598 0.00013 MINI INTERN> 72.87683 333.25312 0.00000 265.22556 49.00979 MINI EXTERN> -2294.10673 -1443.47552 0.00000 0.00000 0.00000 MINI CONSTR> 386.62228 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506193 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -2630.73624 0.14158 0.19714 0.00014 MINI INTERN> 72.95540 333.09436 0.00000 265.19339 49.02450 MINI EXTERN> -2294.19840 -1443.77096 0.00000 0.00000 0.00000 MINI CONSTR> 386.96547 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -2630.87328 0.13704 0.23580 0.00014 MINI INTERN> 72.85041 333.14451 0.00000 265.14865 49.00604 MINI EXTERN> -2294.33619 -1444.08234 0.00000 0.00000 0.00000 MINI CONSTR> 387.39564 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506199 ATOM PAIRS WERE FOUND FOR ATOM LIST 37139 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -2631.00961 0.13634 0.21457 0.00015 MINI INTERN> 72.89847 333.02058 0.00000 265.11651 49.01578 MINI EXTERN> -2294.42621 -1444.36173 0.00000 0.00000 0.00000 MINI CONSTR> 387.72700 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -2631.15523 0.14562 0.22316 0.00015 MINI INTERN> 72.94758 332.89130 0.00000 265.07722 49.02762 MINI EXTERN> -2294.53303 -1444.69045 0.00000 0.00000 0.00000 MINI CONSTR> 388.12452 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506208 ATOM PAIRS WERE FOUND FOR ATOM LIST 37145 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -2631.33460 0.17937 0.07200 0.00007 MINI INTERN> 72.67287 332.98551 0.00000 265.05410 49.00084 MINI EXTERN> -2294.63292 -1444.87138 0.00000 0.00000 0.00000 MINI CONSTR> 388.45637 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -2631.39587 0.06126 0.23894 0.00017 MINI INTERN> 72.83745 332.89872 0.00000 265.00213 49.00726 MINI EXTERN> -2294.75037 -1445.21784 0.00000 0.00000 0.00000 MINI CONSTR> 388.82680 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506212 ATOM PAIRS WERE FOUND FOR ATOM LIST 37144 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -2631.51948 0.12361 0.26590 0.00017 MINI INTERN> 72.98138 332.67990 0.00000 264.96698 49.03466 MINI EXTERN> -2294.83778 -1445.53412 0.00000 0.00000 0.00000 MINI CONSTR> 389.18951 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -2631.71824 0.19876 0.08364 0.00007 MINI INTERN> 72.59190 332.86841 0.00000 264.94178 48.99338 MINI EXTERN> -2294.94477 -1445.69991 0.00000 0.00000 0.00000 MINI CONSTR> 389.53097 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506225 ATOM PAIRS WERE FOUND FOR ATOM LIST 37145 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -2631.74821 0.02997 0.26732 0.00019 MINI INTERN> 72.88490 332.68662 0.00000 264.89130 49.01610 MINI EXTERN> -2295.04469 -1446.04509 0.00000 0.00000 0.00000 MINI CONSTR> 389.86263 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -2631.95735 0.20914 0.09724 0.00008 MINI INTERN> 72.54983 332.78754 0.00000 264.86811 48.99051 MINI EXTERN> -2295.14199 -1446.23051 0.00000 0.00000 0.00000 MINI CONSTR> 390.21916 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506210 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -2632.06232 0.10496 0.06264 0.00008 MINI INTERN> 72.54364 332.75331 0.00000 264.83423 48.98962 MINI EXTERN> -2295.22591 -1446.45760 0.00000 0.00000 0.00000 MINI CONSTR> 390.50039 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -2632.17939 0.11707 0.11800 0.00009 MINI INTERN> 72.48295 332.74232 0.00000 264.79594 48.98316 MINI EXTERN> -2295.33295 -1446.73049 0.00000 0.00000 0.00000 MINI CONSTR> 390.87968 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506214 ATOM PAIRS WERE FOUND FOR ATOM LIST 37140 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -2632.29350 0.11410 0.08655 0.00009 MINI INTERN> 72.52372 332.65037 0.00000 264.76012 48.99140 MINI EXTERN> -2295.41681 -1446.98525 0.00000 0.00000 0.00000 MINI CONSTR> 391.18296 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -2632.39570 0.10220 0.10349 0.00009 MINI INTERN> 72.49025 332.62912 0.00000 264.72570 48.98859 MINI EXTERN> -2295.50591 -1447.22068 0.00000 0.00000 0.00000 MINI CONSTR> 391.49723 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506229 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -2632.48815 0.09245 0.13879 0.00010 MINI INTERN> 72.40550 332.66607 0.00000 264.69143 48.97646 MINI EXTERN> -2295.59941 -1447.43936 0.00000 0.00000 0.00000 MINI CONSTR> 391.81116 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -2632.58841 0.10026 0.15350 0.00010 MINI INTERN> 72.49392 332.52753 0.00000 264.65696 48.99298 MINI EXTERN> -2295.67513 -1447.69996 0.00000 0.00000 0.00000 MINI CONSTR> 392.11529 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506238 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -2632.68342 0.09500 0.15642 0.00010 MINI INTERN> 72.42406 332.54729 0.00000 264.62337 48.98417 MINI EXTERN> -2295.76299 -1447.91220 0.00000 0.00000 0.00000 MINI CONSTR> 392.41289 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -2632.77775 0.09434 0.16849 0.00011 MINI INTERN> 72.31642 332.61592 0.00000 264.58661 48.96672 MINI EXTERN> -2295.86063 -1448.12497 0.00000 0.00000 0.00000 MINI CONSTR> 392.72218 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506240 ATOM PAIRS WERE FOUND FOR ATOM LIST 37139 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -2632.87253 0.09477 0.15854 0.00011 MINI INTERN> 72.39512 332.48425 0.00000 264.55566 48.98336 MINI EXTERN> -2295.92574 -1448.35636 0.00000 0.00000 0.00000 MINI CONSTR> 392.99119 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -2632.96245 0.08992 0.17795 0.00011 MINI INTERN> 72.25714 332.59665 0.00000 264.51681 48.95810 MINI EXTERN> -2296.03104 -1448.55981 0.00000 0.00000 0.00000 MINI CONSTR> 393.29971 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506250 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -2633.05492 0.09247 0.16746 0.00012 MINI INTERN> 72.27189 332.52434 0.00000 264.48587 48.96566 MINI EXTERN> -2296.10025 -1448.77791 0.00000 0.00000 0.00000 MINI CONSTR> 393.57548 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -2633.17052 0.11560 0.05716 0.00005 MINI INTERN> 72.39334 332.37425 0.00000 264.44771 48.98193 MINI EXTERN> -2296.17403 -1449.02282 0.00000 0.00000 0.00000 MINI CONSTR> 393.82911 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506247 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -2633.22112 0.05060 0.18954 0.00013 MINI INTERN> 72.22466 332.49190 0.00000 264.41989 48.96117 MINI EXTERN> -2296.25728 -1449.19255 0.00000 0.00000 0.00000 MINI CONSTR> 394.13109 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -2633.29828 0.07716 0.21984 0.00013 MINI INTERN> 72.46284 332.22276 0.00000 264.38783 49.00087 MINI EXTERN> -2296.30596 -1449.45648 0.00000 0.00000 0.00000 MINI CONSTR> 394.38986 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506253 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -2633.38423 0.08596 0.20864 0.00014 MINI INTERN> 72.32972 332.30049 0.00000 264.35620 48.98397 MINI EXTERN> -2296.39087 -1449.63358 0.00000 0.00000 0.00000 MINI CONSTR> 394.66983 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -2633.51716 0.13292 0.06507 0.00006 MINI INTERN> 72.34539 332.26207 0.00000 264.31169 48.97967 MINI EXTERN> -2296.48626 -1449.86854 0.00000 0.00000 0.00000 MINI CONSTR> 394.93883 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506245 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -2633.54081 0.02365 0.22131 0.00015 MINI INTERN> 72.31832 332.23794 0.00000 264.29174 48.98564 MINI EXTERN> -2296.53443 -1450.03611 0.00000 0.00000 0.00000 MINI CONSTR> 395.19609 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -2633.67722 0.13641 0.07711 0.00006 MINI INTERN> 72.34654 332.18949 0.00000 264.24555 48.98218 MINI EXTERN> -2296.63230 -1450.27576 0.00000 0.00000 0.00000 MINI CONSTR> 395.46708 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506239 ATOM PAIRS WERE FOUND FOR ATOM LIST 37147 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -2633.74831 0.07109 0.05403 0.00007 MINI INTERN> 72.29317 332.19770 0.00000 264.21951 48.97746 MINI EXTERN> -2296.69387 -1450.43111 0.00000 0.00000 0.00000 MINI CONSTR> 395.68882 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -2633.82906 0.08075 0.09015 0.00007 MINI INTERN> 72.33283 332.13756 0.00000 264.18048 48.98166 MINI EXTERN> -2296.77559 -1450.66595 0.00000 0.00000 0.00000 MINI CONSTR> 395.97994 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506239 ATOM PAIRS WERE FOUND FOR ATOM LIST 37144 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -2633.90067 0.07161 0.05155 0.00007 MINI INTERN> 72.26585 332.15059 0.00000 264.15621 48.97685 MINI EXTERN> -2296.83330 -1450.81151 0.00000 0.00000 0.00000 MINI CONSTR> 396.19464 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -2633.97794 0.07727 0.10501 0.00007 MINI INTERN> 72.30321 332.10366 0.00000 264.11455 48.97843 MINI EXTERN> -2296.92106 -1451.05151 0.00000 0.00000 0.00000 MINI CONSTR> 396.49477 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506235 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -2634.05520 0.07726 0.07909 0.00008 MINI INTERN> 72.30003 332.05397 0.00000 264.08660 48.98372 MINI EXTERN> -2296.97812 -1451.23162 0.00000 0.00000 0.00000 MINI CONSTR> 396.73022 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -2634.11825 0.06305 0.11369 0.00008 MINI INTERN> 72.31192 332.03145 0.00000 264.05226 48.98260 MINI EXTERN> -2297.05184 -1451.42451 0.00000 0.00000 0.00000 MINI CONSTR> 396.97988 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506242 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -2634.20095 0.08270 0.07104 0.00008 MINI INTERN> 72.23528 332.04896 0.00000 264.02287 48.97656 MINI EXTERN> -2297.11913 -1451.59382 0.00000 0.00000 0.00000 MINI CONSTR> 397.22834 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -2634.26189 0.06095 0.12226 0.00009 MINI INTERN> 72.30821 331.96844 0.00000 263.98724 48.98534 MINI EXTERN> -2297.18792 -1451.80737 0.00000 0.00000 0.00000 MINI CONSTR> 397.48416 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506247 ATOM PAIRS WERE FOUND FOR ATOM LIST 37139 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -2634.32777 0.06588 0.14326 0.00009 MINI INTERN> 72.21809 332.03507 0.00000 263.95315 48.97003 MINI EXTERN> -2297.26935 -1451.97855 0.00000 0.00000 0.00000 MINI CONSTR> 397.74378 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -2634.39442 0.06665 0.12928 0.00009 MINI INTERN> 72.28401 331.93415 0.00000 263.92515 48.98371 MINI EXTERN> -2297.31869 -1452.16155 0.00000 0.00000 0.00000 MINI CONSTR> 397.95879 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506244 ATOM PAIRS WERE FOUND FOR ATOM LIST 37133 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -2634.46283 0.06841 0.14817 0.00010 MINI INTERN> 72.24173 331.95138 0.00000 263.88933 48.97670 MINI EXTERN> -2297.39962 -1452.35105 0.00000 0.00000 0.00000 MINI CONSTR> 398.22870 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -2634.52667 0.06384 0.14318 0.00010 MINI INTERN> 72.29800 331.85882 0.00000 263.86204 48.98967 MINI EXTERN> -2297.44420 -1452.53349 0.00000 0.00000 0.00000 MINI CONSTR> 398.44248 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506237 ATOM PAIRS WERE FOUND FOR ATOM LIST 37136 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -2634.60904 0.08237 0.04822 0.00004 MINI INTERN> 72.13422 331.93201 0.00000 263.84119 48.97659 MINI EXTERN> -2297.49958 -1452.64684 0.00000 0.00000 0.00000 MINI CONSTR> 398.65336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -2634.64625 0.03721 0.15221 0.00011 MINI INTERN> 72.26576 331.84353 0.00000 263.80168 48.98548 MINI EXTERN> -2297.57164 -1452.86342 0.00000 0.00000 0.00000 MINI CONSTR> 398.89236 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506232 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -2634.73840 0.09216 0.04635 0.00005 MINI INTERN> 72.11519 331.88967 0.00000 263.77917 48.97715 MINI EXTERN> -2297.62593 -1452.99589 0.00000 0.00000 0.00000 MINI CONSTR> 399.12223 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -2634.76697 0.02856 0.17492 0.00011 MINI INTERN> 72.28709 331.77098 0.00000 263.74089 48.99296 MINI EXTERN> -2297.68259 -1453.23439 0.00000 0.00000 0.00000 MINI CONSTR> 399.35810 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506234 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -2634.85900 0.09204 0.05380 0.00005 MINI INTERN> 72.08598 331.85702 0.00000 263.72044 48.97704 MINI EXTERN> -2297.74493 -1453.32461 0.00000 0.00000 0.00000 MINI CONSTR> 399.57005 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -2634.87682 0.01782 0.18424 0.00012 MINI INTERN> 72.28248 331.73378 0.00000 263.68344 48.99348 MINI EXTERN> -2297.79777 -1453.55580 0.00000 0.00000 0.00000 MINI CONSTR> 399.78357 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506235 ATOM PAIRS WERE FOUND FOR ATOM LIST 37143 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -2634.97192 0.09510 0.06269 0.00005 MINI INTERN> 72.06516 331.82156 0.00000 263.66417 48.97804 MINI EXTERN> -2297.85602 -1453.64114 0.00000 0.00000 0.00000 MINI CONSTR> 399.99632 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -2635.02267 0.05074 0.04506 0.00005 MINI INTERN> 72.06757 331.79963 0.00000 263.63831 48.97859 MINI EXTERN> -2297.90801 -1453.77709 0.00000 0.00000 0.00000 MINI CONSTR> 400.17835 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506246 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -2635.08022 0.05755 0.07346 0.00006 MINI INTERN> 72.03642 331.79484 0.00000 263.60876 48.97768 MINI EXTERN> -2297.96685 -1453.94498 0.00000 0.00000 0.00000 MINI CONSTR> 400.41391 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -2635.13117 0.05095 0.04247 0.00006 MINI INTERN> 72.05557 331.76018 0.00000 263.58266 48.98013 MINI EXTERN> -2298.01642 -1454.08304 0.00000 0.00000 0.00000 MINI CONSTR> 400.58975 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506257 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -2635.19284 0.06168 0.08202 0.00006 MINI INTERN> 72.02621 331.75878 0.00000 263.54990 48.97912 MINI EXTERN> -2298.08121 -1454.27780 0.00000 0.00000 0.00000 MINI CONSTR> 400.85215 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -2635.24500 0.05216 0.06833 0.00006 MINI INTERN> 72.00930 331.73768 0.00000 263.52293 48.97929 MINI EXTERN> -2298.13428 -1454.40392 0.00000 0.00000 0.00000 MINI CONSTR> 401.04400 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506259 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -2635.29554 0.05054 0.07436 0.00007 MINI INTERN> 72.00936 331.72509 0.00000 263.49621 48.98005 MINI EXTERN> -2298.18603 -1454.56548 0.00000 0.00000 0.00000 MINI CONSTR> 401.24527 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -2635.34037 0.04483 0.09935 0.00007 MINI INTERN> 71.97069 331.71765 0.00000 263.46981 48.97877 MINI EXTERN> -2298.23744 -1454.68439 0.00000 0.00000 0.00000 MINI CONSTR> 401.44454 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506258 ATOM PAIRS WERE FOUND FOR ATOM LIST 37133 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -2635.38750 0.04713 0.11146 0.00007 MINI INTERN> 72.00039 331.70691 0.00000 263.44389 48.98045 MINI EXTERN> -2298.28877 -1454.87165 0.00000 0.00000 0.00000 MINI CONSTR> 401.64127 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -2635.43364 0.04614 0.11242 0.00007 MINI INTERN> 71.97214 331.69667 0.00000 263.41870 48.98001 MINI EXTERN> -2298.33660 -1454.99300 0.00000 0.00000 0.00000 MINI CONSTR> 401.82843 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506260 ATOM PAIRS WERE FOUND FOR ATOM LIST 37133 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -2635.47957 0.04593 0.11885 0.00008 MINI INTERN> 71.93242 331.67923 0.00000 263.39177 48.97938 MINI EXTERN> -2298.38686 -1455.09580 0.00000 0.00000 0.00000 MINI CONSTR> 402.02029 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -2635.52602 0.04645 0.11423 0.00008 MINI INTERN> 71.96168 331.66819 0.00000 263.36768 48.98114 MINI EXTERN> -2298.43469 -1455.27060 0.00000 0.00000 0.00000 MINI CONSTR> 402.20058 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506258 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -2635.57004 0.04402 0.12490 0.00008 MINI INTERN> 71.91516 331.63746 0.00000 263.33951 48.98128 MINI EXTERN> -2298.48271 -1455.34890 0.00000 0.00000 0.00000 MINI CONSTR> 402.38816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -2635.61478 0.04473 0.11998 0.00008 MINI INTERN> 71.90648 331.63561 0.00000 263.31608 48.98109 MINI EXTERN> -2298.52944 -1455.49341 0.00000 0.00000 0.00000 MINI CONSTR> 402.56881 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506260 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -2635.67203 0.05725 0.04031 0.00004 MINI INTERN> 71.99050 331.57236 0.00000 263.28767 48.98796 MINI EXTERN> -2298.57988 -1455.66476 0.00000 0.00000 0.00000 MINI CONSTR> 402.73413 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -2635.69632 0.02429 0.13829 0.00009 MINI INTERN> 71.88071 331.61060 0.00000 263.26651 48.98181 MINI EXTERN> -2298.62082 -1455.74325 0.00000 0.00000 0.00000 MINI CONSTR> 402.92813 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506259 ATOM PAIRS WERE FOUND FOR ATOM LIST 37136 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -2635.73393 0.03761 0.15849 0.00009 MINI INTERN> 71.97531 331.60212 0.00000 263.24295 48.98510 MINI EXTERN> -2298.67328 -1455.97189 0.00000 0.00000 0.00000 MINI CONSTR> 403.10575 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -2635.77635 0.04242 0.15200 0.00010 MINI INTERN> 71.92058 331.60220 0.00000 263.21978 48.98356 MINI EXTERN> -2298.71494 -1456.06985 0.00000 0.00000 0.00000 MINI CONSTR> 403.28233 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506262 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -2635.84359 0.06724 0.04603 0.00004 MINI INTERN> 71.97100 331.50926 0.00000 263.18701 48.99142 MINI EXTERN> -2298.76610 -1456.18765 0.00000 0.00000 0.00000 MINI CONSTR> 403.45147 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -2635.88163 0.03804 0.03858 0.00004 MINI INTERN> 71.95767 331.50399 0.00000 263.16590 48.99141 MINI EXTERN> -2298.80602 -1456.30314 0.00000 0.00000 0.00000 MINI CONSTR> 403.60856 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506258 ATOM PAIRS WERE FOUND FOR ATOM LIST 37135 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -2635.92155 0.03992 0.03946 0.00005 MINI INTERN> 71.95324 331.48880 0.00000 263.14181 48.99233 MINI EXTERN> -2298.84996 -1456.42656 0.00000 0.00000 0.00000 MINI CONSTR> 403.77878 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -2635.96162 0.04007 0.03938 0.00005 MINI INTERN> 71.94424 331.47474 0.00000 263.11763 48.99306 MINI EXTERN> -2298.89377 -1456.54769 0.00000 0.00000 0.00000 MINI CONSTR> 403.95017 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506260 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -2636.00269 0.04108 0.06352 0.00005 MINI INTERN> 71.97175 331.44596 0.00000 263.08900 48.99582 MINI EXTERN> -2298.94553 -1456.70152 0.00000 0.00000 0.00000 MINI CONSTR> 404.14182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -2636.00269 0.04108 0.06352 0.00006 STPD INTERN> 71.97175 331.44596 0.00000 263.08900 48.99582 STPD EXTERN> -2298.94553 -1456.70152 0.00000 0.00000 0.00000 STPD CONSTR> 404.14182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 506260 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506260 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2636.00269 0.04108 0.06352 0.00000 MINI INTERN> 71.97175 331.44596 0.00000 263.08900 48.99582 MINI EXTERN> -2298.94553 -1456.70152 0.00000 0.00000 0.00000 MINI CONSTR> 404.14182 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2638.25237 2.24968 0.09518 0.07509 MINI INTERN> 71.45151 330.00907 0.00000 260.74580 49.14460 MINI EXTERN> -2303.32892 -1469.34655 0.00000 0.00000 0.00000 MINI CONSTR> 423.07212 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -2638.32979 0.07742 0.07467 0.01578 MINI INTERN> 71.28810 330.35867 0.00000 260.65638 49.05356 MINI EXTERN> -2303.10718 -1470.15267 0.00000 0.00000 0.00000 MINI CONSTR> 423.57334 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2638.52493 0.19514 0.10647 0.04801 MINI INTERN> 71.33617 330.00542 0.00000 260.39100 49.02380 MINI EXTERN> -2303.37426 -1470.27601 0.00000 0.00000 0.00000 MINI CONSTR> 424.36894 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -2638.67575 0.15082 0.08849 0.03735 MINI INTERN> 71.26480 330.10382 0.00000 260.10705 48.99756 MINI EXTERN> -2303.71132 -1470.38391 0.00000 0.00000 0.00000 MINI CONSTR> 424.94623 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2638.80443 0.12867 0.07068 0.03212 MINI INTERN> 71.48077 330.28166 0.00000 259.89939 49.08976 MINI EXTERN> -2303.98895 -1471.02174 0.00000 0.00000 0.00000 MINI CONSTR> 425.45469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -2638.88776 0.08334 0.05485 0.03130 MINI INTERN> 71.39839 330.41576 0.00000 259.73320 49.16479 MINI EXTERN> -2304.04598 -1471.40143 0.00000 0.00000 0.00000 MINI CONSTR> 425.84750 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2638.94016 0.05239 0.05081 0.01968 MINI INTERN> 71.42192 330.45587 0.00000 259.65168 49.13529 MINI EXTERN> -2304.06610 -1471.68159 0.00000 0.00000 0.00000 MINI CONSTR> 426.14276 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -2638.98642 0.04626 0.04599 0.01910 MINI INTERN> 71.33265 330.30343 0.00000 259.69685 49.12016 MINI EXTERN> -2304.10772 -1471.79378 0.00000 0.00000 0.00000 MINI CONSTR> 426.46200 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2639.02940 0.04299 0.04613 0.02236 MINI INTERN> 71.30505 330.24466 0.00000 259.61976 49.10431 MINI EXTERN> -2304.03111 -1472.05526 0.00000 0.00000 0.00000 MINI CONSTR> 426.78318 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2639.06560 0.03620 0.04099 0.01963 MINI INTERN> 71.32038 330.17634 0.00000 259.47950 49.16682 MINI EXTERN> -2304.05641 -1472.19888 0.00000 0.00000 0.00000 MINI CONSTR> 427.04665 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2639.09592 0.03032 0.03604 0.01681 MINI INTERN> 71.27382 330.11026 0.00000 259.40220 49.18724 MINI EXTERN> -2304.08258 -1472.23779 0.00000 0.00000 0.00000 MINI CONSTR> 427.25092 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -2639.11796 0.02204 0.03032 0.01429 MINI INTERN> 71.26113 329.99392 0.00000 259.30844 49.20277 MINI EXTERN> -2304.11871 -1472.12742 0.00000 0.00000 0.00000 MINI CONSTR> 427.36189 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2639.13387 0.01591 0.02507 0.01156 MINI INTERN> 71.23901 329.99016 0.00000 259.22684 49.21555 MINI EXTERN> -2304.12462 -1472.10847 0.00000 0.00000 0.00000 MINI CONSTR> 427.42765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -2639.14755 0.01369 0.02705 0.01109 MINI INTERN> 71.28769 329.96936 0.00000 259.18065 49.19846 MINI EXTERN> -2304.15070 -1472.10381 0.00000 0.00000 0.00000 MINI CONSTR> 427.47080 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2639.16224 0.01469 0.02739 0.01279 MINI INTERN> 71.21768 329.93584 0.00000 259.17604 49.19107 MINI EXTERN> -2304.00287 -1472.18606 0.00000 0.00000 0.00000 MINI CONSTR> 427.50605 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -2639.17425 0.01201 0.02389 0.01214 MINI INTERN> 71.25209 329.98435 0.00000 259.14286 49.16864 MINI EXTERN> -2304.02931 -1472.22326 0.00000 0.00000 0.00000 MINI CONSTR> 427.53037 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2639.18495 0.01070 0.02271 0.01049 MINI INTERN> 71.25085 329.99988 0.00000 259.09607 49.16556 MINI EXTERN> -2304.07908 -1472.16909 0.00000 0.00000 0.00000 MINI CONSTR> 427.55084 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -2639.19522 0.01027 0.02355 0.01374 MINI INTERN> 71.27307 329.98716 0.00000 259.08789 49.15340 MINI EXTERN> -2304.14817 -1472.11292 0.00000 0.00000 0.00000 MINI CONSTR> 427.56435 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2639.20449 0.00927 0.02019 0.01210 MINI INTERN> 71.27970 329.98041 0.00000 259.08870 49.13197 MINI EXTERN> -2304.17401 -1472.08682 0.00000 0.00000 0.00000 MINI CONSTR> 427.57555 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2639.21285 0.00836 0.02242 0.01189 MINI INTERN> 71.23525 330.02173 0.00000 259.08645 49.11564 MINI EXTERN> -2304.13330 -1472.14231 0.00000 0.00000 0.00000 MINI CONSTR> 427.60368 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -2639.21285 0.00836 0.02242 0.02000 CONJ INTERN> 71.23525 330.02173 0.00000 259.08645 49.11564 CONJ EXTERN> -2304.13330 -1472.14231 0.00000 0.00000 0.00000 CONJ CONSTR> 427.60368 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "9000" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.31241 ( PROT GLY 1 HT2 ) 0.31241 ( PROT GLY 1 N ) 0.39052 ( PROT GLY 1 HT3 ) 0.31241 ( PROT GLY 1 CA ) 0.39052 ( PROT GLY 1 C ) 0.39052 ( PROT GLY 1 O ) 0.39052 ( PROT SER 2 N ) 0.39052 ( PROT SER 2 H ) 0.31241 ( PROT SER 2 CA ) 0.39052 ( PROT SER 2 CB ) 0.31241 ( PROT SER 2 OG ) 0.31241 ( PROT SER 2 HG ) 0.31241 ( PROT SER 2 C ) 0.39052 ( PROT SER 2 O ) 0.39052 ( PROT GLU 3 N ) 0.39052 ( PROT GLU 3 H ) 0.31241 ( PROT GLU 3 CA ) 0.39052 ( PROT GLU 3 CB ) 0.31241 ( PROT GLU 3 CG ) 0.31241 ( PROT GLU 3 CD ) 0.31241 ( PROT GLU 3 OE1 ) 0.31241 ( PROT GLU 3 OE2 ) 0.31241 ( PROT GLU 3 C ) 0.39052 ( PROT GLU 3 O ) 0.39052 ( PROT PRO 4 N ) 0.39052 ( PROT PRO 4 CD ) 0.31241 ( PROT PRO 4 CA ) 0.39052 ( PROT PRO 4 CB ) 0.31241 ( PROT PRO 4 CG ) 0.31241 ( PROT PRO 4 C ) 0.39052 ( PROT PRO 4 O ) 0.39052 ( PROT ALA 5 N ) 0.39052 ( PROT ALA 5 H ) 0.31241 ( PROT ALA 5 CA ) 0.39052 ( PROT ALA 5 CB ) 0.31241 ( PROT ALA 5 C ) 0.39052 ( PROT ALA 5 O ) 0.39052 ( PROT VAL 6 N ) 0.39052 ( PROT VAL 6 H ) 0.31241 ( PROT VAL 6 CA ) 0.39052 ( PROT VAL 6 CB ) 0.31241 ( PROT VAL 6 CG1 ) 0.31241 ( PROT VAL 6 CG2 ) 0.31241 ( PROT VAL 6 C ) 0.39052 ( PROT VAL 6 O ) 0.39052 ( PROT TYR 7 N ) 0.39052 ( PROT TYR 7 H ) 0.31241 ( PROT TYR 7 CA ) 0.39052 ( PROT TYR 7 CB ) 0.31241 ( PROT TYR 7 CG ) 0.31241 ( PROT TYR 7 CD1 ) 0.31241 ( PROT TYR 7 CE1 ) 0.31241 ( PROT TYR 7 CD2 ) 0.31241 ( PROT TYR 7 CE2 ) 0.31241 ( PROT TYR 7 CZ ) 0.31241 ( PROT TYR 7 OH ) 0.31241 ( PROT TYR 7 HH ) 0.31241 ( PROT TYR 7 C ) 0.39052 ( PROT TYR 7 O ) 0.39052 ( PROT PHE 8 N ) 0.39052 ( PROT PHE 8 H ) 0.31241 ( PROT PHE 8 CA ) 0.39052 ( PROT PHE 8 CB ) 0.31241 ( PROT PHE 8 CG ) 0.31241 ( PROT PHE 8 CD1 ) 0.31241 ( PROT PHE 8 CD2 ) 0.31241 ( PROT PHE 8 CE1 ) 0.31241 ( PROT PHE 8 CE2 ) 0.31241 ( PROT PHE 8 CZ ) 0.31241 ( PROT PHE 8 C ) 0.39052 ( PROT PHE 8 O ) 0.39052 ( PROT LYS 9 N ) 0.39052 ( PROT LYS 9 H ) 0.31241 ( PROT LYS 9 CA ) 0.39052 ( PROT LYS 9 CB ) 0.31241 ( PROT LYS 9 CG ) 0.31241 ( PROT LYS 9 CD ) 0.31241 ( PROT LYS 9 CE ) 0.31241 ( PROT LYS 9 NZ ) 0.31241 ( PROT LYS 9 HZ1 ) 0.31241 ( PROT LYS 9 HZ2 ) 0.31241 ( PROT LYS 9 HZ3 ) 0.31241 ( PROT LYS 9 C ) 0.39052 ( PROT LYS 9 O ) 0.39052 ( PROT GLU 10 N ) 0.39052 ( PROT GLU 10 H ) 0.31241 ( PROT GLU 10 CA ) 0.39052 ( PROT GLU 10 CB ) 0.31241 ( PROT GLU 10 CG ) 0.31241 ( PROT GLU 10 CD ) 0.31241 ( PROT GLU 10 OE1 ) 0.31241 ( PROT GLU 10 OE2 ) 0.31241 ( PROT GLU 10 C ) 0.39052 ( PROT GLU 10 O ) 0.39052 ( PROT GLN 11 N ) 0.39052 ( PROT GLN 11 H ) 0.31241 ( PROT GLN 11 CA ) 0.39052 ( PROT GLN 11 CB ) 0.31241 ( PROT GLN 11 CG ) 0.31241 ( PROT GLN 11 CD ) 0.31241 ( PROT GLN 11 OE1 ) 0.31241 ( PROT GLN 11 NE2 ) 0.31241 ( PROT GLN 11 HE21 ) 0.31241 ( PROT GLN 11 HE22 ) 0.31241 ( PROT GLN 11 C ) 0.39052 ( PROT GLN 11 O ) 0.39052 ( PROT PHE 12 N ) 0.39052 ( PROT PHE 12 H ) 0.31241 ( PROT PHE 12 CA ) 0.39052 ( PROT PHE 12 CB ) 0.31241 ( PROT PHE 12 CG ) 0.31241 ( PROT PHE 12 CD1 ) 0.31241 ( PROT PHE 12 CD2 ) 0.31241 ( PROT PHE 12 CE1 ) 0.31241 ( PROT PHE 12 CE2 ) 0.31241 ( PROT PHE 12 CZ ) 0.31241 ( PROT PHE 12 C ) 0.39052 ( PROT PHE 12 O ) 0.39052 ( PROT LEU 13 N ) 0.39052 ( PROT LEU 13 H ) 0.31241 ( PROT LEU 13 CA ) 0.39052 ( PROT LEU 13 CB ) 0.31241 ( PROT LEU 13 CG ) 0.31241 ( PROT LEU 13 CD1 ) 0.31241 ( PROT LEU 13 CD2 ) 0.31241 ( PROT LEU 13 C ) 0.39052 ( PROT LEU 13 O ) 0.39052 ( PROT ASP 14 N ) 0.39052 ( PROT ASP 14 H ) 0.31241 ( PROT ASP 14 CA ) 0.39052 ( PROT ASP 14 CB ) 0.31241 ( PROT ASP 14 CG ) 0.31241 ( PROT ASP 14 OD1 ) 0.31241 ( PROT ASP 14 OD2 ) 0.31241 ( PROT ASP 14 C ) 0.39052 ( PROT ASP 14 O ) 0.39052 ( PROT GLY 15 N ) 0.39052 ( PROT GLY 15 H ) 0.31241 ( PROT GLY 15 CA ) 0.39052 ( PROT GLY 15 C ) 0.39052 ( PROT GLY 15 O ) 0.39052 ( PROT ASP 16 N ) 0.39052 ( PROT ASP 16 H ) 0.31241 ( PROT ASP 16 CA ) 0.39052 ( PROT ASP 16 CB ) 0.31241 ( PROT ASP 16 CG ) 0.31241 ( PROT ASP 16 OD1 ) 0.31241 ( PROT ASP 16 OD2 ) 0.31241 ( PROT ASP 16 C ) 0.39052 ( PROT ASP 16 O ) 0.39052 ( PROT GLY 17 N ) 0.39052 ( PROT GLY 17 H ) 0.31241 ( PROT GLY 17 CA ) 0.39052 ( PROT GLY 17 C ) 0.39052 ( PROT GLY 17 O ) 0.39052 ( PROT TRP 18 N ) 0.39052 ( PROT TRP 18 H ) 0.31241 ( PROT TRP 18 CA ) 0.39052 ( PROT TRP 18 CB ) 0.31241 ( PROT TRP 18 CG ) 0.31241 ( PROT TRP 18 CD2 ) 0.31241 ( PROT TRP 18 CE2 ) 0.31241 ( PROT TRP 18 CE3 ) 0.31241 ( PROT TRP 18 CD1 ) 0.31241 ( PROT TRP 18 NE1 ) 0.31241 ( PROT TRP 18 HE1 ) 0.31241 ( PROT TRP 18 CZ2 ) 0.31241 ( PROT TRP 18 CZ3 ) 0.31241 ( PROT TRP 18 CH2 ) 0.31241 ( PROT TRP 18 C ) 0.39052 ( PROT TRP 18 O ) 0.39052 ( PROT THR 19 N ) 0.39052 ( PROT THR 19 H ) 0.31241 ( PROT THR 19 CA ) 0.39052 ( PROT THR 19 CB ) 0.31241 ( PROT THR 19 OG1 ) 0.31241 ( PROT THR 19 HG1 ) 0.31241 ( PROT THR 19 CG2 ) 0.31241 ( PROT THR 19 C ) 0.39052 ( PROT THR 19 O ) 0.39052 ( PROT SER 20 N ) 0.39052 ( PROT SER 20 H ) 0.31241 ( PROT SER 20 CA ) 0.39052 ( PROT SER 20 CB ) 0.31241 ( PROT SER 20 OG ) 0.31241 ( PROT SER 20 HG ) 0.31241 ( PROT SER 20 C ) 0.39052 ( PROT SER 20 O ) 0.39052 ( PROT ARG 21 N ) 0.39052 ( PROT ARG 21 H ) 0.31241 ( PROT ARG 21 CA ) 0.39052 ( PROT ARG 21 CB ) 0.31241 ( PROT ARG 21 CG ) 0.31241 ( PROT ARG 21 CD ) 0.31241 ( PROT ARG 21 NE ) 0.31241 ( PROT ARG 21 HE ) 0.31241 ( PROT ARG 21 CZ ) 0.31241 ( PROT ARG 21 NH1 ) 0.31241 ( PROT ARG 21 HH11 ) 0.31241 ( PROT ARG 21 HH12 ) 0.31241 ( PROT ARG 21 NH2 ) 0.31241 ( PROT ARG 21 HH21 ) 0.31241 ( PROT ARG 21 HH22 ) 0.31241 ( PROT ARG 21 C ) 0.39052 ( PROT ARG 21 O ) 0.39052 ( PROT TRP 22 N ) 0.39052 ( PROT TRP 22 H ) 0.31241 ( PROT TRP 22 CA ) 0.39052 ( PROT TRP 22 CB ) 0.31241 ( PROT TRP 22 CG ) 0.31241 ( PROT TRP 22 CD2 ) 0.31241 ( PROT TRP 22 CE2 ) 0.31241 ( PROT TRP 22 CE3 ) 0.31241 ( PROT TRP 22 CD1 ) 0.31241 ( PROT TRP 22 NE1 ) 0.31241 ( PROT TRP 22 HE1 ) 0.31241 ( PROT TRP 22 CZ2 ) 0.31241 ( PROT TRP 22 CZ3 ) 0.31241 ( PROT TRP 22 CH2 ) 0.31241 ( PROT TRP 22 C ) 0.39052 ( PROT TRP 22 O ) 0.39052 ( PROT ILE 23 N ) 0.39052 ( PROT ILE 23 H ) 0.31241 ( PROT ILE 23 CA ) 0.39052 ( PROT ILE 23 CB ) 0.31241 ( PROT ILE 23 CG2 ) 0.31241 ( PROT ILE 23 CG1 ) 0.31241 ( PROT ILE 23 CD ) 0.31241 ( PROT ILE 23 C ) 0.39052 ( PROT ILE 23 O ) 0.39052 ( PROT GLU 24 N ) 0.39052 ( PROT GLU 24 H ) 0.31241 ( PROT GLU 24 CA ) 0.39052 ( PROT GLU 24 CB ) 0.31241 ( PROT GLU 24 CG ) 0.31241 ( PROT GLU 24 CD ) 0.31241 ( PROT GLU 24 OE1 ) 0.31241 ( PROT GLU 24 OE2 ) 0.31241 ( PROT GLU 24 C ) 0.39052 ( PROT GLU 24 O ) 0.39052 ( PROT SER 25 N ) 0.39052 ( PROT SER 25 H ) 0.31241 ( PROT SER 25 CA ) 0.39052 ( PROT SER 25 CB ) 0.31241 ( PROT SER 25 OG ) 0.31241 ( PROT SER 25 HG ) 0.31241 ( PROT SER 25 C ) 0.39052 ( PROT SER 25 O ) 0.39052 ( PROT LYS 26 N ) 0.39052 ( PROT LYS 26 H ) 0.31241 ( PROT LYS 26 CA ) 0.39052 ( PROT LYS 26 CB ) 0.31241 ( PROT LYS 26 CG ) 0.31241 ( PROT LYS 26 CD ) 0.31241 ( PROT LYS 26 CE ) 0.31241 ( PROT LYS 26 NZ ) 0.31241 ( PROT LYS 26 HZ1 ) 0.31241 ( PROT LYS 26 HZ2 ) 0.31241 ( PROT LYS 26 HZ3 ) 0.31241 ( PROT LYS 26 C ) 0.39052 ( PROT LYS 26 O ) 0.39052 ( PROT HIS 27 N ) 0.39052 ( PROT HIS 27 H ) 0.31241 ( PROT HIS 27 CA ) 0.39052 ( PROT HIS 27 CB ) 0.31241 ( PROT HIS 27 CG ) 0.31241 ( PROT HIS 27 ND1 ) 0.31241 ( PROT HIS 27 HD1 ) 0.31241 ( PROT HIS 27 CD2 ) 0.31241 ( PROT HIS 27 NE2 ) 0.31241 ( PROT HIS 27 CE1 ) 0.31241 ( PROT HIS 27 C ) 0.39052 ( PROT HIS 27 O ) 0.39052 ( PROT LYS 28 N ) 0.39052 ( PROT LYS 28 H ) 0.31241 ( PROT LYS 28 CA ) 0.39052 ( PROT LYS 28 CB ) 0.31241 ( PROT LYS 28 CG ) 0.31241 ( PROT LYS 28 CD ) 0.31241 ( PROT LYS 28 CE ) 0.31241 ( PROT LYS 28 NZ ) 0.31241 ( PROT LYS 28 HZ1 ) 0.31241 ( PROT LYS 28 HZ2 ) 0.31241 ( PROT LYS 28 HZ3 ) 0.31241 ( PROT LYS 28 C ) 0.39052 ( PROT LYS 28 O ) 0.39052 ( PROT SER 29 N ) 0.39052 ( PROT SER 29 H ) 0.31241 ( PROT SER 29 CA ) 0.39052 ( PROT SER 29 CB ) 0.31241 ( PROT SER 29 OG ) 0.31241 ( PROT SER 29 HG ) 0.31241 ( PROT SER 29 C ) 0.39052 ( PROT SER 29 O ) 0.39052 ( PROT ASP 30 N ) 0.39052 ( PROT ASP 30 H ) 0.31241 ( PROT ASP 30 CA ) 0.39052 ( PROT ASP 30 CB ) 0.31241 ( PROT ASP 30 CG ) 0.31241 ( PROT ASP 30 OD1 ) 0.31241 ( PROT ASP 30 OD2 ) 0.31241 ( PROT ASP 30 C ) 0.39052 ( PROT ASP 30 O ) 0.39052 ( PROT PHE 31 N ) 0.39052 ( PROT PHE 31 H ) 0.31241 ( PROT PHE 31 CA ) 0.39052 ( PROT PHE 31 CB ) 0.31241 ( PROT PHE 31 CG ) 0.31241 ( PROT PHE 31 CD1 ) 0.31241 ( PROT PHE 31 CD2 ) 0.31241 ( PROT PHE 31 CE1 ) 0.31241 ( PROT PHE 31 CE2 ) 0.31241 ( PROT PHE 31 CZ ) 0.31241 ( PROT PHE 31 C ) 0.39052 ( PROT PHE 31 O ) 0.39052 ( PROT GLY 32 N ) 0.39052 ( PROT GLY 32 H ) 0.31241 ( PROT GLY 32 CA ) 0.39052 ( PROT GLY 32 C ) 0.39052 ( PROT GLY 32 O ) 0.39052 ( PROT LYS 33 N ) 0.39052 ( PROT LYS 33 H ) 0.31241 ( PROT LYS 33 CA ) 0.39052 ( PROT LYS 33 CB ) 0.31241 ( PROT LYS 33 CG ) 0.31241 ( PROT LYS 33 CD ) 0.31241 ( PROT LYS 33 CE ) 0.31241 ( PROT LYS 33 NZ ) 0.31241 ( PROT LYS 33 HZ1 ) 0.31241 ( PROT LYS 33 HZ2 ) 0.31241 ( PROT LYS 33 HZ3 ) 0.31241 ( PROT LYS 33 C ) 0.39052 ( PROT LYS 33 O ) 0.39052 ( PROT PHE 34 N ) 0.39052 ( PROT PHE 34 H ) 0.31241 ( PROT PHE 34 CA ) 0.39052 ( PROT PHE 34 CB ) 0.31241 ( PROT PHE 34 CG ) 0.31241 ( PROT PHE 34 CD1 ) 0.31241 ( PROT PHE 34 CD2 ) 0.31241 ( PROT PHE 34 CE1 ) 0.31241 ( PROT PHE 34 CE2 ) 0.31241 ( PROT PHE 34 CZ ) 0.31241 ( PROT PHE 34 C ) 0.39052 ( PROT PHE 34 O ) 0.39052 ( PROT VAL 35 N ) 0.39052 ( PROT VAL 35 H ) 0.31241 ( PROT VAL 35 CA ) 0.39052 ( PROT VAL 35 CB ) 0.31241 ( PROT VAL 35 CG1 ) 0.31241 ( PROT VAL 35 CG2 ) 0.31241 ( PROT VAL 35 C ) 0.39052 ( PROT VAL 35 O ) 0.39052 ( PROT LEU 36 N ) 0.39052 ( PROT LEU 36 H ) 0.31241 ( PROT LEU 36 CA ) 0.39052 ( PROT LEU 36 CB ) 0.31241 ( PROT LEU 36 CG ) 0.31241 ( PROT LEU 36 CD1 ) 0.31241 ( PROT LEU 36 CD2 ) 0.31241 ( PROT LEU 36 C ) 0.39052 ( PROT LEU 36 O ) 0.39052 ( PROT SER 37 N ) 0.39052 ( PROT SER 37 H ) 0.31241 ( PROT SER 37 CA ) 0.39052 ( PROT SER 37 CB ) 0.31241 ( PROT SER 37 OG ) 0.31241 ( PROT SER 37 HG ) 0.31241 ( PROT SER 37 C ) 0.39052 ( PROT SER 37 O ) 0.39052 ( PROT SER 38 N ) 0.39052 ( PROT SER 38 H ) 0.31241 ( PROT SER 38 CA ) 0.39052 ( PROT SER 38 CB ) 0.31241 ( PROT SER 38 OG ) 0.31241 ( PROT SER 38 HG ) 0.31241 ( PROT SER 38 C ) 0.39052 ( PROT SER 38 O ) 0.39052 ( PROT GLY 39 N ) 0.39052 ( PROT GLY 39 H ) 0.31241 ( PROT GLY 39 CA ) 0.39052 ( PROT GLY 39 C ) 0.39052 ( PROT GLY 39 O ) 0.39052 ( PROT LYS 40 N ) 0.39052 ( PROT LYS 40 H ) 0.31241 ( PROT LYS 40 CA ) 0.39052 ( PROT LYS 40 CB ) 0.31241 ( PROT LYS 40 CG ) 0.31241 ( PROT LYS 40 CD ) 0.31241 ( PROT LYS 40 CE ) 0.31241 ( PROT LYS 40 NZ ) 0.31241 ( PROT LYS 40 HZ1 ) 0.31241 ( PROT LYS 40 HZ2 ) 0.31241 ( PROT LYS 40 HZ3 ) 0.31241 ( PROT LYS 40 C ) 0.39052 ( PROT LYS 40 O ) 0.39052 ( PROT PHE 41 N ) 0.39052 ( PROT PHE 41 H ) 0.31241 ( PROT PHE 41 CA ) 0.39052 ( PROT PHE 41 CB ) 0.31241 ( PROT PHE 41 CG ) 0.31241 ( PROT PHE 41 CD1 ) 0.31241 ( PROT PHE 41 CD2 ) 0.31241 ( PROT PHE 41 CE1 ) 0.31241 ( PROT PHE 41 CE2 ) 0.31241 ( PROT PHE 41 CZ ) 0.31241 ( PROT PHE 41 C ) 0.39052 ( PROT PHE 41 O ) 0.39052 ( PROT TYR 42 N ) 0.39052 ( PROT TYR 42 H ) 0.31241 ( PROT TYR 42 CA ) 0.39052 ( PROT TYR 42 CB ) 0.31241 ( PROT TYR 42 CG ) 0.31241 ( PROT TYR 42 CD1 ) 0.31241 ( PROT TYR 42 CE1 ) 0.31241 ( PROT TYR 42 CD2 ) 0.31241 ( PROT TYR 42 CE2 ) 0.31241 ( PROT TYR 42 CZ ) 0.31241 ( PROT TYR 42 OH ) 0.31241 ( PROT TYR 42 HH ) 0.31241 ( PROT TYR 42 C ) 0.39052 ( PROT TYR 42 O ) 0.39052 ( PROT GLY 43 N ) 0.39052 ( PROT GLY 43 H ) 0.31241 ( PROT GLY 43 CA ) 0.39052 ( PROT GLY 43 C ) 0.39052 ( PROT GLY 43 O ) 0.39052 ( PROT ASP 44 N ) 0.39052 ( PROT ASP 44 H ) 0.31241 ( PROT ASP 44 CA ) 0.39052 ( PROT ASP 44 CB ) 0.31241 ( PROT ASP 44 CG ) 0.31241 ( PROT ASP 44 OD1 ) 0.31241 ( PROT ASP 44 OD2 ) 0.31241 ( PROT ASP 44 C ) 0.39052 ( PROT ASP 44 O ) 0.39052 ( PROT GLU 45 N ) 0.39052 ( PROT GLU 45 H ) 0.31241 ( PROT GLU 45 CA ) 0.39052 ( PROT GLU 45 CB ) 0.31241 ( PROT GLU 45 CG ) 0.31241 ( PROT GLU 45 CD ) 0.31241 ( PROT GLU 45 OE1 ) 0.31241 ( PROT GLU 45 OE2 ) 0.31241 ( PROT GLU 45 C ) 0.39052 ( PROT GLU 45 O ) 0.39052 ( PROT GLU 46 N ) 0.39052 ( PROT GLU 46 H ) 0.31241 ( PROT GLU 46 CA ) 0.39052 ( PROT GLU 46 CB ) 0.31241 ( PROT GLU 46 CG ) 0.31241 ( PROT GLU 46 CD ) 0.31241 ( PROT GLU 46 OE1 ) 0.31241 ( PROT GLU 46 OE2 ) 0.31241 ( PROT GLU 46 C ) 0.39052 ( PROT GLU 46 O ) 0.39052 ( PROT LYS 47 N ) 0.39052 ( PROT LYS 47 H ) 0.31241 ( PROT LYS 47 CA ) 0.39052 ( PROT LYS 47 CB ) 0.31241 ( PROT LYS 47 CG ) 0.31241 ( PROT LYS 47 CD ) 0.31241 ( PROT LYS 47 CE ) 0.31241 ( PROT LYS 47 NZ ) 0.31241 ( PROT LYS 47 HZ1 ) 0.31241 ( PROT LYS 47 HZ2 ) 0.31241 ( PROT LYS 47 HZ3 ) 0.31241 ( PROT LYS 47 C ) 0.39052 ( PROT LYS 47 O ) 0.39052 ( PROT ASP 48 N ) 0.39052 ( PROT ASP 48 H ) 0.31241 ( PROT ASP 48 CA ) 0.39052 ( PROT ASP 48 CB ) 0.31241 ( PROT ASP 48 CG ) 0.31241 ( PROT ASP 48 OD1 ) 0.31241 ( PROT ASP 48 OD2 ) 0.31241 ( PROT ASP 48 C ) 0.39052 ( PROT ASP 48 O ) 0.39052 ( PROT LYS 49 N ) 0.39052 ( PROT LYS 49 H ) 0.31241 ( PROT LYS 49 CA ) 0.39052 ( PROT LYS 49 CB ) 0.31241 ( PROT LYS 49 CG ) 0.31241 ( PROT LYS 49 CD ) 0.31241 ( PROT LYS 49 CE ) 0.31241 ( PROT LYS 49 NZ ) 0.31241 ( PROT LYS 49 HZ1 ) 0.31241 ( PROT LYS 49 HZ2 ) 0.31241 ( PROT LYS 49 HZ3 ) 0.31241 ( PROT LYS 49 C ) 0.39052 ( PROT LYS 49 O ) 0.39052 ( PROT GLY 50 N ) 0.39052 ( PROT GLY 50 H ) 0.31241 ( PROT GLY 50 CA ) 0.39052 ( PROT GLY 50 C ) 0.39052 ( PROT GLY 50 O ) 0.39052 ( PROT LEU 51 N ) 0.39052 ( PROT LEU 51 H ) 0.31241 ( PROT LEU 51 CA ) 0.39052 ( PROT LEU 51 CB ) 0.31241 ( PROT LEU 51 CG ) 0.31241 ( PROT LEU 51 CD1 ) 0.31241 ( PROT LEU 51 CD2 ) 0.31241 ( PROT LEU 51 C ) 0.39052 ( PROT LEU 51 O ) 0.39052 ( PROT GLN 52 N ) 0.39052 ( PROT GLN 52 H ) 0.31241 ( PROT GLN 52 CA ) 0.39052 ( PROT GLN 52 CB ) 0.31241 ( PROT GLN 52 CG ) 0.31241 ( PROT GLN 52 CD ) 0.31241 ( PROT GLN 52 OE1 ) 0.31241 ( PROT GLN 52 NE2 ) 0.31241 ( PROT GLN 52 HE21 ) 0.31241 ( PROT GLN 52 HE22 ) 0.31241 ( PROT GLN 52 C ) 0.39052 ( PROT GLN 52 O ) 0.39052 ( PROT THR 53 N ) 0.39052 ( PROT THR 53 H ) 0.31241 ( PROT THR 53 CA ) 0.39052 ( PROT THR 53 CB ) 0.31241 ( PROT THR 53 OG1 ) 0.31241 ( PROT THR 53 HG1 ) 0.31241 ( PROT THR 53 CG2 ) 0.31241 ( PROT THR 53 C ) 0.39052 ( PROT THR 53 O ) 0.39052 ( PROT SER 54 N ) 0.39052 ( PROT SER 54 H ) 0.31241 ( PROT SER 54 CA ) 0.39052 ( PROT SER 54 CB ) 0.31241 ( PROT SER 54 OG ) 0.31241 ( PROT SER 54 HG ) 0.31241 ( PROT SER 54 C ) 0.39052 ( PROT SER 54 O ) 0.39052 ( PROT GLN 55 N ) 0.39052 ( PROT GLN 55 H ) 0.31241 ( PROT GLN 55 CA ) 0.39052 ( PROT GLN 55 CB ) 0.31241 ( PROT GLN 55 CG ) 0.31241 ( PROT GLN 55 CD ) 0.31241 ( PROT GLN 55 OE1 ) 0.31241 ( PROT GLN 55 NE2 ) 0.31241 ( PROT GLN 55 HE21 ) 0.31241 ( PROT GLN 55 HE22 ) 0.31241 ( PROT GLN 55 C ) 0.39052 ( PROT GLN 55 O ) 0.39052 ( PROT ASP 56 N ) 0.39052 ( PROT ASP 56 H ) 0.31241 ( PROT ASP 56 CA ) 0.39052 ( PROT ASP 56 CB ) 0.31241 ( PROT ASP 56 CG ) 0.31241 ( PROT ASP 56 OD1 ) 0.31241 ( PROT ASP 56 OD2 ) 0.31241 ( PROT ASP 56 C ) 0.39052 ( PROT ASP 56 O ) 0.39052 ( PROT ALA 57 N ) 0.39052 ( PROT ALA 57 H ) 0.31241 ( PROT ALA 57 CA ) 0.39052 ( PROT ALA 57 CB ) 0.31241 ( PROT ALA 57 C ) 0.39052 ( PROT ALA 57 O ) 0.39052 ( PROT ARG 58 N ) 0.39052 ( PROT ARG 58 H ) 0.31241 ( PROT ARG 58 CA ) 0.39052 ( PROT ARG 58 CB ) 0.31241 ( PROT ARG 58 CG ) 0.31241 ( PROT ARG 58 CD ) 0.31241 ( PROT ARG 58 NE ) 0.31241 ( PROT ARG 58 HE ) 0.31241 ( PROT ARG 58 CZ ) 0.31241 ( PROT ARG 58 NH1 ) 0.31241 ( PROT ARG 58 HH11 ) 0.31241 ( PROT ARG 58 HH12 ) 0.31241 ( PROT ARG 58 NH2 ) 0.31241 ( PROT ARG 58 HH21 ) 0.31241 ( PROT ARG 58 HH22 ) 0.31241 ( PROT ARG 58 C ) 0.39052 ( PROT ARG 58 O ) 0.39052 ( PROT PHE 59 N ) 0.39052 ( PROT PHE 59 H ) 0.31241 ( PROT PHE 59 CA ) 0.39052 ( PROT PHE 59 CB ) 0.31241 ( PROT PHE 59 CG ) 0.31241 ( PROT PHE 59 CD1 ) 0.31241 ( PROT PHE 59 CD2 ) 0.31241 ( PROT PHE 59 CE1 ) 0.31241 ( PROT PHE 59 CE2 ) 0.31241 ( PROT PHE 59 CZ ) 0.31241 ( PROT PHE 59 C ) 0.39052 ( PROT PHE 59 O ) 0.39052 ( PROT TYR 60 N ) 0.39052 ( PROT TYR 60 H ) 0.31241 ( PROT TYR 60 CA ) 0.39052 ( PROT TYR 60 CB ) 0.31241 ( PROT TYR 60 CG ) 0.31241 ( PROT TYR 60 CD1 ) 0.31241 ( PROT TYR 60 CE1 ) 0.31241 ( PROT TYR 60 CD2 ) 0.31241 ( PROT TYR 60 CE2 ) 0.31241 ( PROT TYR 60 CZ ) 0.31241 ( PROT TYR 60 OH ) 0.31241 ( PROT TYR 60 HH ) 0.31241 ( PROT TYR 60 C ) 0.39052 ( PROT TYR 60 O ) 0.39052 ( PROT ALA 61 N ) 0.39052 ( PROT ALA 61 H ) 0.31241 ( PROT ALA 61 CA ) 0.39052 ( PROT ALA 61 CB ) 0.31241 ( PROT ALA 61 C ) 0.39052 ( PROT ALA 61 O ) 0.39052 ( PROT LEU 62 N ) 0.39052 ( PROT LEU 62 H ) 0.31241 ( PROT LEU 62 CA ) 0.39052 ( PROT LEU 62 CB ) 0.31241 ( PROT LEU 62 CG ) 0.31241 ( PROT LEU 62 CD1 ) 0.31241 ( PROT LEU 62 CD2 ) 0.31241 ( PROT LEU 62 C ) 0.39052 ( PROT LEU 62 O ) 0.39052 ( PROT SER 63 N ) 0.39052 ( PROT SER 63 H ) 0.31241 ( PROT SER 63 CA ) 0.39052 ( PROT SER 63 CB ) 0.31241 ( PROT SER 63 OG ) 0.31241 ( PROT SER 63 HG ) 0.31241 ( PROT SER 63 C ) 0.39052 ( PROT SER 63 O ) 0.39052 ( PROT ALA 64 N ) 0.39052 ( PROT ALA 64 H ) 0.31241 ( PROT ALA 64 CA ) 0.39052 ( PROT ALA 64 CB ) 0.31241 ( PROT ALA 64 C ) 0.39052 ( PROT ALA 64 O ) 0.39052 ( PROT SER 65 N ) 0.39052 ( PROT SER 65 H ) 0.31241 ( PROT SER 65 CA ) 0.39052 ( PROT SER 65 CB ) 0.31241 ( PROT SER 65 OG ) 0.31241 ( PROT SER 65 HG ) 0.31241 ( PROT SER 65 C ) 0.39052 ( PROT SER 65 O ) 0.39052 ( PROT PHE 66 N ) 0.39052 ( PROT PHE 66 H ) 0.31241 ( PROT PHE 66 CA ) 0.39052 ( PROT PHE 66 CB ) 0.31241 ( PROT PHE 66 CG ) 0.31241 ( PROT PHE 66 CD1 ) 0.31241 ( PROT PHE 66 CD2 ) 0.31241 ( PROT PHE 66 CE1 ) 0.31241 ( PROT PHE 66 CE2 ) 0.31241 ( PROT PHE 66 CZ ) 0.31241 ( PROT PHE 66 C ) 0.39052 ( PROT PHE 66 O ) 0.39052 ( PROT GLU 67 N ) 0.39052 ( PROT GLU 67 H ) 0.31241 ( PROT GLU 67 CA ) 0.39052 ( PROT GLU 67 CB ) 0.31241 ( PROT GLU 67 CG ) 0.31241 ( PROT GLU 67 CD ) 0.31241 ( PROT GLU 67 OE1 ) 0.31241 ( PROT GLU 67 OE2 ) 0.31241 ( PROT GLU 67 C ) 0.39052 ( PROT GLU 67 O ) 0.39052 ( PROT PRO 68 N ) 0.39052 ( PROT PRO 68 CD ) 0.31241 ( PROT PRO 68 CA ) 0.39052 ( PROT PRO 68 CB ) 0.31241 ( PROT PRO 68 CG ) 0.31241 ( PROT PRO 68 C ) 0.39052 ( PROT PRO 68 O ) 0.39052 ( PROT PHE 69 N ) 0.39052 ( PROT PHE 69 H ) 0.31241 ( PROT PHE 69 CA ) 0.39052 ( PROT PHE 69 CB ) 0.31241 ( PROT PHE 69 CG ) 0.31241 ( PROT PHE 69 CD1 ) 0.31241 ( PROT PHE 69 CD2 ) 0.31241 ( PROT PHE 69 CE1 ) 0.31241 ( PROT PHE 69 CE2 ) 0.31241 ( PROT PHE 69 CZ ) 0.31241 ( PROT PHE 69 C ) 0.39052 ( PROT PHE 69 O ) 0.39052 ( PROT SER 70 N ) 0.39052 ( PROT SER 70 H ) 0.31241 ( PROT SER 70 CA ) 0.39052 ( PROT SER 70 CB ) 0.31241 ( PROT SER 70 OG ) 0.31241 ( PROT SER 70 HG ) 0.31241 ( PROT SER 70 C ) 0.39052 ( PROT SER 70 O ) 0.39052 ( PROT ASN 71 N ) 0.39052 ( PROT ASN 71 H ) 0.31241 ( PROT ASN 71 CA ) 0.39052 ( PROT ASN 71 CB ) 0.31241 ( PROT ASN 71 CG ) 0.31241 ( PROT ASN 71 OD1 ) 0.31241 ( PROT ASN 71 ND2 ) 0.31241 ( PROT ASN 71 HD21 ) 0.31241 ( PROT ASN 71 HD22 ) 0.31241 ( PROT ASN 71 C ) 0.39052 ( PROT ASN 71 O ) 0.39052 ( PROT LYS 72 N ) 0.39052 ( PROT LYS 72 H ) 0.31241 ( PROT LYS 72 CA ) 0.39052 ( PROT LYS 72 CB ) 0.31241 ( PROT LYS 72 CG ) 0.31241 ( PROT LYS 72 CD ) 0.31241 ( PROT LYS 72 CE ) 0.31241 ( PROT LYS 72 NZ ) 0.31241 ( PROT LYS 72 HZ1 ) 0.31241 ( PROT LYS 72 HZ2 ) 0.31241 ( PROT LYS 72 HZ3 ) 0.31241 ( PROT LYS 72 C ) 0.39052 ( PROT LYS 72 O ) 0.39052 ( PROT GLY 73 N ) 0.39052 ( PROT GLY 73 H ) 0.31241 ( PROT GLY 73 CA ) 0.39052 ( PROT GLY 73 C ) 0.39052 ( PROT GLY 73 O ) 0.39052 ( PROT GLN 74 N ) 0.39052 ( PROT GLN 74 H ) 0.31241 ( PROT GLN 74 CA ) 0.39052 ( PROT GLN 74 CB ) 0.31241 ( PROT GLN 74 CG ) 0.31241 ( PROT GLN 74 CD ) 0.31241 ( PROT GLN 74 OE1 ) 0.31241 ( PROT GLN 74 NE2 ) 0.31241 ( PROT GLN 74 HE21 ) 0.31241 ( PROT GLN 74 HE22 ) 0.31241 ( PROT GLN 74 C ) 0.39052 ( PROT GLN 74 O ) 0.39052 ( PROT THR 75 N ) 0.39052 ( PROT THR 75 H ) 0.31241 ( PROT THR 75 CA ) 0.39052 ( PROT THR 75 CB ) 0.31241 ( PROT THR 75 OG1 ) 0.31241 ( PROT THR 75 HG1 ) 0.31241 ( PROT THR 75 CG2 ) 0.31241 ( PROT THR 75 C ) 0.39052 ( PROT THR 75 O ) 0.39052 ( PROT LEU 76 N ) 0.39052 ( PROT LEU 76 H ) 0.31241 ( PROT LEU 76 CA ) 0.39052 ( PROT LEU 76 CB ) 0.31241 ( PROT LEU 76 CG ) 0.31241 ( PROT LEU 76 CD1 ) 0.31241 ( PROT LEU 76 CD2 ) 0.31241 ( PROT LEU 76 C ) 0.39052 ( PROT LEU 76 O ) 0.39052 ( PROT VAL 77 N ) 0.39052 ( PROT VAL 77 H ) 0.31241 ( PROT VAL 77 CA ) 0.39052 ( PROT VAL 77 CB ) 0.31241 ( PROT VAL 77 CG1 ) 0.31241 ( PROT VAL 77 CG2 ) 0.31241 ( PROT VAL 77 C ) 0.39052 ( PROT VAL 77 O ) 0.39052 ( PROT VAL 78 N ) 0.39052 ( PROT VAL 78 H ) 0.31241 ( PROT VAL 78 CA ) 0.39052 ( PROT VAL 78 CB ) 0.31241 ( PROT VAL 78 CG1 ) 0.31241 ( PROT VAL 78 CG2 ) 0.31241 ( PROT VAL 78 C ) 0.39052 ( PROT VAL 78 O ) 0.39052 ( PROT GLN 79 N ) 0.39052 ( PROT GLN 79 H ) 0.31241 ( PROT GLN 79 CA ) 0.39052 ( PROT GLN 79 CB ) 0.31241 ( PROT GLN 79 CG ) 0.31241 ( PROT GLN 79 CD ) 0.31241 ( PROT GLN 79 OE1 ) 0.31241 ( PROT GLN 79 NE2 ) 0.31241 ( PROT GLN 79 HE21 ) 0.31241 ( PROT GLN 79 HE22 ) 0.31241 ( PROT GLN 79 C ) 0.39052 ( PROT GLN 79 O ) 0.39052 ( PROT PHE 80 N ) 0.39052 ( PROT PHE 80 H ) 0.31241 ( PROT PHE 80 CA ) 0.39052 ( PROT PHE 80 CB ) 0.31241 ( PROT PHE 80 CG ) 0.31241 ( PROT PHE 80 CD1 ) 0.31241 ( PROT PHE 80 CD2 ) 0.31241 ( PROT PHE 80 CE1 ) 0.31241 ( PROT PHE 80 CE2 ) 0.31241 ( PROT PHE 80 CZ ) 0.31241 ( PROT PHE 80 C ) 0.39052 ( PROT PHE 80 O ) 0.39052 ( PROT THR 81 N ) 0.39052 ( PROT THR 81 H ) 0.31241 ( PROT THR 81 CA ) 0.39052 ( PROT THR 81 CB ) 0.31241 ( PROT THR 81 OG1 ) 0.31241 ( PROT THR 81 HG1 ) 0.31241 ( PROT THR 81 CG2 ) 0.31241 ( PROT THR 81 C ) 0.39052 ( PROT THR 81 O ) 0.39052 ( PROT VAL 82 N ) 0.39052 ( PROT VAL 82 H ) 0.31241 ( PROT VAL 82 CA ) 0.39052 ( PROT VAL 82 CB ) 0.31241 ( PROT VAL 82 CG1 ) 0.31241 ( PROT VAL 82 CG2 ) 0.31241 ( PROT VAL 82 C ) 0.39052 ( PROT VAL 82 O ) 0.39052 ( PROT LYS 83 N ) 0.39052 ( PROT LYS 83 H ) 0.31241 ( PROT LYS 83 CA ) 0.39052 ( PROT LYS 83 CB ) 0.31241 ( PROT LYS 83 CG ) 0.31241 ( PROT LYS 83 CD ) 0.31241 ( PROT LYS 83 CE ) 0.31241 ( PROT LYS 83 NZ ) 0.31241 ( PROT LYS 83 HZ1 ) 0.31241 ( PROT LYS 83 HZ2 ) 0.31241 ( PROT LYS 83 HZ3 ) 0.31241 ( PROT LYS 83 C ) 0.39052 ( PROT LYS 83 O ) 0.39052 ( PROT HIS 84 N ) 0.39052 ( PROT HIS 84 H ) 0.31241 ( PROT HIS 84 CA ) 0.39052 ( PROT HIS 84 CB ) 0.31241 ( PROT HIS 84 CG ) 0.31241 ( PROT HIS 84 ND1 ) 0.31241 ( PROT HIS 84 HD1 ) 0.31241 ( PROT HIS 84 CD2 ) 0.31241 ( PROT HIS 84 NE2 ) 0.31241 ( PROT HIS 84 CE1 ) 0.31241 ( PROT HIS 84 C ) 0.39052 ( PROT HIS 84 O ) 0.39052 ( PROT GLU 85 N ) 0.39052 ( PROT GLU 85 H ) 0.31241 ( PROT GLU 85 CA ) 0.39052 ( PROT GLU 85 CB ) 0.31241 ( PROT GLU 85 CG ) 0.31241 ( PROT GLU 85 CD ) 0.31241 ( PROT GLU 85 OE1 ) 0.31241 ( PROT GLU 85 OE2 ) 0.31241 ( PROT GLU 85 C ) 0.39052 ( PROT GLU 85 O ) 0.39052 ( PROT GLN 86 N ) 0.39052 ( PROT GLN 86 H ) 0.31241 ( PROT GLN 86 CA ) 0.39052 ( PROT GLN 86 CB ) 0.31241 ( PROT GLN 86 CG ) 0.31241 ( PROT GLN 86 CD ) 0.31241 ( PROT GLN 86 OE1 ) 0.31241 ( PROT GLN 86 NE2 ) 0.31241 ( PROT GLN 86 HE21 ) 0.31241 ( PROT GLN 86 HE22 ) 0.31241 ( PROT GLN 86 C ) 0.39052 ( PROT GLN 86 O ) 0.39052 ( PROT ASN 87 N ) 0.39052 ( PROT ASN 87 H ) 0.31241 ( PROT ASN 87 CA ) 0.39052 ( PROT ASN 87 CB ) 0.31241 ( PROT ASN 87 CG ) 0.31241 ( PROT ASN 87 OD1 ) 0.31241 ( PROT ASN 87 ND2 ) 0.31241 ( PROT ASN 87 HD21 ) 0.31241 ( PROT ASN 87 HD22 ) 0.31241 ( PROT ASN 87 C ) 0.39052 ( PROT ASN 87 O ) 0.39052 ( PROT ILE 88 N ) 0.39052 ( PROT ILE 88 H ) 0.31241 ( PROT ILE 88 CA ) 0.39052 ( PROT ILE 88 CB ) 0.31241 ( PROT ILE 88 CG2 ) 0.31241 ( PROT ILE 88 CG1 ) 0.31241 ( PROT ILE 88 CD ) 0.31241 ( PROT ILE 88 C ) 0.39052 ( PROT ILE 88 O ) 0.39052 ( PROT ASP 89 N ) 0.39052 ( PROT ASP 89 H ) 0.31241 ( PROT ASP 89 CA ) 0.39052 ( PROT ASP 89 CB ) 0.31241 ( PROT ASP 89 CG ) 0.31241 ( PROT ASP 89 OD1 ) 0.31241 ( PROT ASP 89 OD2 ) 0.31241 ( PROT ASP 89 C ) 0.39052 ( PROT ASP 89 O ) 0.39052 ( PROT CYS 90 N ) 0.39052 ( PROT CYS 90 H ) 0.31241 ( PROT CYS 90 CA ) 0.39052 ( PROT CYS 90 CB ) 0.31241 ( PROT CYS 90 SG ) 0.31241 ( PROT CYS 90 C ) 0.39052 ( PROT CYS 90 O ) 0.39052 ( PROT GLY 91 N ) 0.39052 ( PROT GLY 91 H ) 0.31241 ( PROT GLY 91 CA ) 0.39052 ( PROT GLY 91 C ) 0.39052 ( PROT GLY 91 O ) 0.39052 ( PROT GLY 92 N ) 0.39052 ( PROT GLY 92 H ) 0.31241 ( PROT GLY 92 CA ) 0.39052 ( PROT GLY 92 C ) 0.39052 ( PROT GLY 92 O ) 0.39052 ( PROT GLY 93 N ) 0.39052 ( PROT GLY 93 H ) 0.31241 ( PROT GLY 93 CA ) 0.39052 ( PROT GLY 93 C ) 0.39052 ( PROT GLY 93 O ) 0.39052 ( PROT TYR 94 N ) 0.39052 ( PROT TYR 94 H ) 0.31241 ( PROT TYR 94 CA ) 0.39052 ( PROT TYR 94 CB ) 0.31241 ( PROT TYR 94 CG ) 0.31241 ( PROT TYR 94 CD1 ) 0.31241 ( PROT TYR 94 CE1 ) 0.31241 ( PROT TYR 94 CD2 ) 0.31241 ( PROT TYR 94 CE2 ) 0.31241 ( PROT TYR 94 CZ ) 0.31241 ( PROT TYR 94 OH ) 0.31241 ( PROT TYR 94 HH ) 0.31241 ( PROT TYR 94 C ) 0.39052 ( PROT TYR 94 O ) 0.39052 ( PROT VAL 95 N ) 0.39052 ( PROT VAL 95 H ) 0.31241 ( PROT VAL 95 CA ) 0.39052 ( PROT VAL 95 CB ) 0.31241 ( PROT VAL 95 CG1 ) 0.31241 ( PROT VAL 95 CG2 ) 0.31241 ( PROT VAL 95 C ) 0.39052 ( PROT VAL 95 O ) 0.39052 ( PROT LYS 96 N ) 0.39052 ( PROT LYS 96 H ) 0.31241 ( PROT LYS 96 CA ) 0.39052 ( PROT LYS 96 CB ) 0.31241 ( PROT LYS 96 CG ) 0.31241 ( PROT LYS 96 CD ) 0.31241 ( PROT LYS 96 CE ) 0.31241 ( PROT LYS 96 NZ ) 0.31241 ( PROT LYS 96 HZ1 ) 0.31241 ( PROT LYS 96 HZ2 ) 0.31241 ( PROT LYS 96 HZ3 ) 0.31241 ( PROT LYS 96 C ) 0.39052 ( PROT LYS 96 O ) 0.39052 ( PROT LEU 97 N ) 0.39052 ( PROT LEU 97 H ) 0.31241 ( PROT LEU 97 CA ) 0.39052 ( PROT LEU 97 CB ) 0.31241 ( PROT LEU 97 CG ) 0.31241 ( PROT LEU 97 CD1 ) 0.31241 ( PROT LEU 97 CD2 ) 0.31241 ( PROT LEU 97 C ) 0.39052 ( PROT LEU 97 O ) 0.39052 ( PROT PHE 98 N ) 0.39052 ( PROT PHE 98 H ) 0.31241 ( PROT PHE 98 CA ) 0.39052 ( PROT PHE 98 CB ) 0.31241 ( PROT PHE 98 CG ) 0.31241 ( PROT PHE 98 CD1 ) 0.31241 ( PROT PHE 98 CD2 ) 0.31241 ( PROT PHE 98 CE1 ) 0.31241 ( PROT PHE 98 CE2 ) 0.31241 ( PROT PHE 98 CZ ) 0.31241 ( PROT PHE 98 C ) 0.39052 ( PROT PHE 98 O ) 0.39052 ( PROT PRO 99 N ) 0.39052 ( PROT PRO 99 CD ) 0.31241 ( PROT PRO 99 CA ) 0.39052 ( PROT PRO 99 CB ) 0.31241 ( PROT PRO 99 CG ) 0.31241 ( PROT PRO 99 C ) 0.39052 ( PROT PRO 99 O ) 0.39052 ( PROT ASN 100 N ) 0.39052 ( PROT ASN 100 H ) 0.31241 ( PROT ASN 100 CA ) 0.39052 ( PROT ASN 100 CB ) 0.31241 ( PROT ASN 100 CG ) 0.31241 ( PROT ASN 100 OD1 ) 0.31241 ( PROT ASN 100 ND2 ) 0.31241 ( PROT ASN 100 HD21 ) 0.31241 ( PROT ASN 100 HD22 ) 0.31241 ( PROT ASN 100 C ) 0.39052 ( PROT ASN 100 O ) 0.39052 ( PROT SER 101 N ) 0.39052 ( PROT SER 101 H ) 0.31241 ( PROT SER 101 CA ) 0.39052 ( PROT SER 101 CB ) 0.31241 ( PROT SER 101 OG ) 0.31241 ( PROT SER 101 HG ) 0.31241 ( PROT SER 101 C ) 0.39052 ( PROT SER 101 O ) 0.39052 ( PROT LEU 102 N ) 0.39052 ( PROT LEU 102 H ) 0.31241 ( PROT LEU 102 CA ) 0.39052 ( PROT LEU 102 CB ) 0.31241 ( PROT LEU 102 CG ) 0.31241 ( PROT LEU 102 CD1 ) 0.31241 ( PROT LEU 102 CD2 ) 0.31241 ( PROT LEU 102 C ) 0.39052 ( PROT LEU 102 O ) 0.39052 ( PROT ASP 103 N ) 0.39052 ( PROT ASP 103 H ) 0.31241 ( PROT ASP 103 CA ) 0.39052 ( PROT ASP 103 CB ) 0.31241 ( PROT ASP 103 CG ) 0.31241 ( PROT ASP 103 OD1 ) 0.31241 ( PROT ASP 103 OD2 ) 0.31241 ( PROT ASP 103 C ) 0.39052 ( PROT ASP 103 O ) 0.39052 ( PROT GLN 104 N ) 0.39052 ( PROT GLN 104 H ) 0.31241 ( PROT GLN 104 CA ) 0.39052 ( PROT GLN 104 CB ) 0.31241 ( PROT GLN 104 CG ) 0.31241 ( PROT GLN 104 CD ) 0.31241 ( PROT GLN 104 OE1 ) 0.31241 ( PROT GLN 104 NE2 ) 0.31241 ( PROT GLN 104 HE21 ) 0.31241 ( PROT GLN 104 HE22 ) 0.31241 ( PROT GLN 104 C ) 0.39052 ( PROT GLN 104 O ) 0.39052 ( PROT THR 105 N ) 0.39052 ( PROT THR 105 H ) 0.31241 ( PROT THR 105 CA ) 0.39052 ( PROT THR 105 CB ) 0.31241 ( PROT THR 105 OG1 ) 0.31241 ( PROT THR 105 HG1 ) 0.31241 ( PROT THR 105 CG2 ) 0.31241 ( PROT THR 105 C ) 0.39052 ( PROT THR 105 O ) 0.39052 ( PROT ASP 106 N ) 0.39052 ( PROT ASP 106 H ) 0.31241 ( PROT ASP 106 CA ) 0.39052 ( PROT ASP 106 CB ) 0.31241 ( PROT ASP 106 CG ) 0.31241 ( PROT ASP 106 OD1 ) 0.31241 ( PROT ASP 106 OD2 ) 0.31241 ( PROT ASP 106 C ) 0.39052 ( PROT ASP 106 O ) 0.39052 ( PROT MET 107 N ) 0.39052 ( PROT MET 107 H ) 0.31241 ( PROT MET 107 CA ) 0.39052 ( PROT MET 107 CB ) 0.31241 ( PROT MET 107 CG ) 0.31241 ( PROT MET 107 SD ) 0.31241 ( PROT MET 107 CE ) 0.31241 ( PROT MET 107 C ) 0.39052 ( PROT MET 107 O ) 0.39052 ( PROT HIS 108 N ) 0.39052 ( PROT HIS 108 H ) 0.31241 ( PROT HIS 108 CA ) 0.39052 ( PROT HIS 108 CB ) 0.31241 ( PROT HIS 108 CG ) 0.31241 ( PROT HIS 108 ND1 ) 0.31241 ( PROT HIS 108 HD1 ) 0.31241 ( PROT HIS 108 CD2 ) 0.31241 ( PROT HIS 108 NE2 ) 0.31241 ( PROT HIS 108 CE1 ) 0.31241 ( PROT HIS 108 C ) 0.39052 ( PROT HIS 108 O ) 0.39052 ( PROT GLY 109 N ) 0.39052 ( PROT GLY 109 H ) 0.31241 ( PROT GLY 109 CA ) 0.39052 ( PROT GLY 109 C ) 0.39052 ( PROT GLY 109 O ) 0.39052 ( PROT ASP 110 N ) 0.39052 ( PROT ASP 110 H ) 0.31241 ( PROT ASP 110 CA ) 0.39052 ( PROT ASP 110 CB ) 0.31241 ( PROT ASP 110 CG ) 0.31241 ( PROT ASP 110 OD1 ) 0.31241 ( PROT ASP 110 OD2 ) 0.31241 ( PROT ASP 110 C ) 0.39052 ( PROT ASP 110 O ) 0.39052 ( PROT SER 111 N ) 0.39052 ( PROT SER 111 H ) 0.31241 ( PROT SER 111 CA ) 0.39052 ( PROT SER 111 CB ) 0.31241 ( PROT SER 111 OG ) 0.31241 ( PROT SER 111 HG ) 0.31241 ( PROT SER 111 C ) 0.39052 ( PROT SER 111 O ) 0.39052 ( PROT GLU 112 N ) 0.39052 ( PROT GLU 112 H ) 0.31241 ( PROT GLU 112 CA ) 0.39052 ( PROT GLU 112 CB ) 0.31241 ( PROT GLU 112 CG ) 0.31241 ( PROT GLU 112 CD ) 0.31241 ( PROT GLU 112 OE1 ) 0.31241 ( PROT GLU 112 OE2 ) 0.31241 ( PROT GLU 112 C ) 0.39052 ( PROT GLU 112 O ) 0.39052 ( PROT TYR 113 N ) 0.39052 ( PROT TYR 113 H ) 0.31241 ( PROT TYR 113 CA ) 0.39052 ( PROT TYR 113 CB ) 0.31241 ( PROT TYR 113 CG ) 0.31241 ( PROT TYR 113 CD1 ) 0.31241 ( PROT TYR 113 CE1 ) 0.31241 ( PROT TYR 113 CD2 ) 0.31241 ( PROT TYR 113 CE2 ) 0.31241 ( PROT TYR 113 CZ ) 0.31241 ( PROT TYR 113 OH ) 0.31241 ( PROT TYR 113 HH ) 0.31241 ( PROT TYR 113 C ) 0.39052 ( PROT TYR 113 O ) 0.39052 ( PROT ASN 114 N ) 0.39052 ( PROT ASN 114 H ) 0.31241 ( PROT ASN 114 CA ) 0.39052 ( PROT ASN 114 CB ) 0.31241 ( PROT ASN 114 CG ) 0.31241 ( PROT ASN 114 OD1 ) 0.31241 ( PROT ASN 114 ND2 ) 0.31241 ( PROT ASN 114 HD21 ) 0.31241 ( PROT ASN 114 HD22 ) 0.31241 ( PROT ASN 114 C ) 0.39052 ( PROT ASN 114 O ) 0.39052 ( PROT ILE 115 N ) 0.39052 ( PROT ILE 115 H ) 0.31241 ( PROT ILE 115 CA ) 0.39052 ( PROT ILE 115 CB ) 0.31241 ( PROT ILE 115 CG2 ) 0.31241 ( PROT ILE 115 CG1 ) 0.31241 ( PROT ILE 115 CD ) 0.31241 ( PROT ILE 115 C ) 0.39052 ( PROT ILE 115 O ) 0.39052 ( PROT MET 116 N ) 0.39052 ( PROT MET 116 H ) 0.31241 ( PROT MET 116 CA ) 0.39052 ( PROT MET 116 CB ) 0.31241 ( PROT MET 116 CG ) 0.31241 ( PROT MET 116 SD ) 0.31241 ( PROT MET 116 CE ) 0.31241 ( PROT MET 116 C ) 0.39052 ( PROT MET 116 O ) 0.39052 ( PROT PHE 117 N ) 0.39052 ( PROT PHE 117 H ) 0.31241 ( PROT PHE 117 CA ) 0.39052 ( PROT PHE 117 CB ) 0.31241 ( PROT PHE 117 CG ) 0.31241 ( PROT PHE 117 CD1 ) 0.31241 ( PROT PHE 117 CD2 ) 0.31241 ( PROT PHE 117 CE1 ) 0.31241 ( PROT PHE 117 CE2 ) 0.31241 ( PROT PHE 117 CZ ) 0.31241 ( PROT PHE 117 C ) 0.39052 ( PROT PHE 117 O ) 0.39052 ( PROT GLY 118 N ) 0.39052 ( PROT GLY 118 H ) 0.31241 ( PROT GLY 118 CA ) 0.39052 ( PROT GLY 118 C ) 0.39052 ( PROT GLY 118 O ) 0.39052 ( PROT PRO 119 N ) 0.39052 ( PROT PRO 119 CD ) 0.31241 ( PROT PRO 119 CA ) 0.39052 ( PROT PRO 119 CB ) 0.31241 ( PROT PRO 119 CG ) 0.31241 ( PROT PRO 119 C ) 0.39052 ( PROT PRO 119 O ) 0.39052 ( PROT ASP 120 N ) 0.39052 ( PROT ASP 120 H ) 0.31241 ( PROT ASP 120 CA ) 0.39052 ( PROT ASP 120 CB ) 0.31241 ( PROT ASP 120 CG ) 0.31241 ( PROT ASP 120 OD1 ) 0.31241 ( PROT ASP 120 OD2 ) 0.31241 ( PROT ASP 120 C ) 0.39052 ( PROT ASP 120 O ) 0.39052 ( PROT ILE 121 N ) 0.39052 ( PROT ILE 121 H ) 0.31241 ( PROT ILE 121 CA ) 0.39052 ( PROT ILE 121 CB ) 0.31241 ( PROT ILE 121 CG2 ) 0.31241 ( PROT ILE 121 CG1 ) 0.31241 ( PROT ILE 121 CD ) 0.31241 ( PROT ILE 121 C ) 0.39052 ( PROT ILE 121 O ) 0.39052 ( PROT CYS 122 N ) 0.39052 ( PROT CYS 122 H ) 0.31241 ( PROT CYS 122 CA ) 0.39052 ( PROT CYS 122 CB ) 0.31241 ( PROT CYS 122 SG ) 0.31241 ( PROT CYS 122 C ) 0.39052 ( PROT CYS 122 O ) 0.39052 ( PROT GLY 123 N ) 0.39052 ( PROT GLY 123 H ) 0.31241 ( PROT GLY 123 CA ) 0.39052 ( PROT GLY 123 C ) 0.39052 ( PROT GLY 123 O ) 0.39052 ( PROT PRO 124 N ) 0.39052 ( PROT PRO 124 CD ) 0.31241 ( PROT PRO 124 CA ) 0.39052 ( PROT PRO 124 CB ) 0.31241 ( PROT PRO 124 CG ) 0.31241 ( PROT PRO 124 C ) 0.39052 ( PROT PRO 124 O ) 0.39052 ( PROT GLY 125 N ) 0.39052 ( PROT GLY 125 H ) 0.31241 ( PROT GLY 125 CA ) 0.39052 ( PROT GLY 125 C ) 0.39052 ( PROT GLY 125 O ) 0.39052 ( PROT THR 126 N ) 0.39052 ( PROT THR 126 H ) 0.31241 ( PROT THR 126 CA ) 0.39052 ( PROT THR 126 CB ) 0.31241 ( PROT THR 126 OG1 ) 0.31241 ( PROT THR 126 HG1 ) 0.31241 ( PROT THR 126 CG2 ) 0.31241 ( PROT THR 126 C ) 0.39052 ( PROT THR 126 O ) 0.39052 ( PROT LYS 127 N ) 0.39052 ( PROT LYS 127 H ) 0.31241 ( PROT LYS 127 CA ) 0.39052 ( PROT LYS 127 CB ) 0.31241 ( PROT LYS 127 CG ) 0.31241 ( PROT LYS 127 CD ) 0.31241 ( PROT LYS 127 CE ) 0.31241 ( PROT LYS 127 NZ ) 0.31241 ( PROT LYS 127 HZ1 ) 0.31241 ( PROT LYS 127 HZ2 ) 0.31241 ( PROT LYS 127 HZ3 ) 0.31241 ( PROT LYS 127 C ) 0.39052 ( PROT LYS 127 O ) 0.39052 ( PROT LYS 128 N ) 0.39052 ( PROT LYS 128 H ) 0.31241 ( PROT LYS 128 CA ) 0.39052 ( PROT LYS 128 CB ) 0.31241 ( PROT LYS 128 CG ) 0.31241 ( PROT LYS 128 CD ) 0.31241 ( PROT LYS 128 CE ) 0.31241 ( PROT LYS 128 NZ ) 0.31241 ( PROT LYS 128 HZ1 ) 0.31241 ( PROT LYS 128 HZ2 ) 0.31241 ( PROT LYS 128 HZ3 ) 0.31241 ( PROT LYS 128 C ) 0.39052 ( PROT LYS 128 O ) 0.39052 ( PROT VAL 129 N ) 0.39052 ( PROT VAL 129 H ) 0.31241 ( PROT VAL 129 CA ) 0.39052 ( PROT VAL 129 CB ) 0.31241 ( PROT VAL 129 CG1 ) 0.31241 ( PROT VAL 129 CG2 ) 0.31241 ( PROT VAL 129 C ) 0.39052 ( PROT VAL 129 O ) 0.39052 ( PROT HIS 130 N ) 0.39052 ( PROT HIS 130 H ) 0.31241 ( PROT HIS 130 CA ) 0.39052 ( PROT HIS 130 CB ) 0.31241 ( PROT HIS 130 CG ) 0.31241 ( PROT HIS 130 ND1 ) 0.31241 ( PROT HIS 130 HD1 ) 0.31241 ( PROT HIS 130 CD2 ) 0.31241 ( PROT HIS 130 NE2 ) 0.31241 ( PROT HIS 130 CE1 ) 0.31241 ( PROT HIS 130 C ) 0.39052 ( PROT HIS 130 O ) 0.39052 ( PROT VAL 131 N ) 0.39052 ( PROT VAL 131 H ) 0.31241 ( PROT VAL 131 CA ) 0.39052 ( PROT VAL 131 CB ) 0.31241 ( PROT VAL 131 CG1 ) 0.31241 ( PROT VAL 131 CG2 ) 0.31241 ( PROT VAL 131 C ) 0.39052 ( PROT VAL 131 O ) 0.39052 ( PROT ILE 132 N ) 0.39052 ( PROT ILE 132 H ) 0.31241 ( PROT ILE 132 CA ) 0.39052 ( PROT ILE 132 CB ) 0.31241 ( PROT ILE 132 CG2 ) 0.31241 ( PROT ILE 132 CG1 ) 0.31241 ( PROT ILE 132 CD ) 0.31241 ( PROT ILE 132 C ) 0.39052 ( PROT ILE 132 O ) 0.39052 ( PROT PHE 133 N ) 0.39052 ( PROT PHE 133 H ) 0.31241 ( PROT PHE 133 CA ) 0.39052 ( PROT PHE 133 CB ) 0.31241 ( PROT PHE 133 CG ) 0.31241 ( PROT PHE 133 CD1 ) 0.31241 ( PROT PHE 133 CD2 ) 0.31241 ( PROT PHE 133 CE1 ) 0.31241 ( PROT PHE 133 CE2 ) 0.31241 ( PROT PHE 133 CZ ) 0.31241 ( PROT PHE 133 C ) 0.39052 ( PROT PHE 133 O ) 0.39052 ( PROT ASN 134 N ) 0.39052 ( PROT ASN 134 H ) 0.31241 ( PROT ASN 134 CA ) 0.39052 ( PROT ASN 134 CB ) 0.31241 ( PROT ASN 134 CG ) 0.31241 ( PROT ASN 134 OD1 ) 0.31241 ( PROT ASN 134 ND2 ) 0.31241 ( PROT ASN 134 HD21 ) 0.31241 ( PROT ASN 134 HD22 ) 0.31241 ( PROT ASN 134 C ) 0.39052 ( PROT ASN 134 O ) 0.39052 ( PROT TYR 135 N ) 0.39052 ( PROT TYR 135 H ) 0.31241 ( PROT TYR 135 CA ) 0.39052 ( PROT TYR 135 CB ) 0.31241 ( PROT TYR 135 CG ) 0.31241 ( PROT TYR 135 CD1 ) 0.31241 ( PROT TYR 135 CE1 ) 0.31241 ( PROT TYR 135 CD2 ) 0.31241 ( PROT TYR 135 CE2 ) 0.31241 ( PROT TYR 135 CZ ) 0.31241 ( PROT TYR 135 OH ) 0.31241 ( PROT TYR 135 HH ) 0.31241 ( PROT TYR 135 C ) 0.39052 ( PROT TYR 135 O ) 0.39052 ( PROT LYS 136 N ) 0.39052 ( PROT LYS 136 H ) 0.31241 ( PROT LYS 136 CA ) 0.39052 ( PROT LYS 136 CB ) 0.31241 ( PROT LYS 136 CG ) 0.31241 ( PROT LYS 136 CD ) 0.31241 ( PROT LYS 136 CE ) 0.31241 ( PROT LYS 136 NZ ) 0.31241 ( PROT LYS 136 HZ1 ) 0.31241 ( PROT LYS 136 HZ2 ) 0.31241 ( PROT LYS 136 HZ3 ) 0.31241 ( PROT LYS 136 C ) 0.39052 ( PROT LYS 136 O ) 0.39052 ( PROT GLY 137 N ) 0.39052 ( PROT GLY 137 H ) 0.31241 ( PROT GLY 137 CA ) 0.39052 ( PROT GLY 137 C ) 0.39052 ( PROT GLY 137 O ) 0.39052 ( PROT LYS 138 N ) 0.39052 ( PROT LYS 138 H ) 0.31241 ( PROT LYS 138 CA ) 0.39052 ( PROT LYS 138 CB ) 0.31241 ( PROT LYS 138 CG ) 0.31241 ( PROT LYS 138 CD ) 0.31241 ( PROT LYS 138 CE ) 0.31241 ( PROT LYS 138 NZ ) 0.31241 ( PROT LYS 138 HZ1 ) 0.31241 ( PROT LYS 138 HZ2 ) 0.31241 ( PROT LYS 138 HZ3 ) 0.31241 ( PROT LYS 138 C ) 0.39052 ( PROT LYS 138 O ) 0.39052 ( PROT ASN 139 N ) 0.39052 ( PROT ASN 139 H ) 0.31241 ( PROT ASN 139 CA ) 0.39052 ( PROT ASN 139 CB ) 0.31241 ( PROT ASN 139 CG ) 0.31241 ( PROT ASN 139 OD1 ) 0.31241 ( PROT ASN 139 ND2 ) 0.31241 ( PROT ASN 139 HD21 ) 0.31241 ( PROT ASN 139 HD22 ) 0.31241 ( PROT ASN 139 C ) 0.39052 ( PROT ASN 139 O ) 0.39052 ( PROT VAL 140 N ) 0.39052 ( PROT VAL 140 H ) 0.31241 ( PROT VAL 140 CA ) 0.39052 ( PROT VAL 140 CB ) 0.31241 ( PROT VAL 140 CG1 ) 0.31241 ( PROT VAL 140 CG2 ) 0.31241 ( PROT VAL 140 C ) 0.39052 ( PROT VAL 140 O ) 0.39052 ( PROT LEU 141 N ) 0.39052 ( PROT LEU 141 H ) 0.31241 ( PROT LEU 141 CA ) 0.39052 ( PROT LEU 141 CB ) 0.31241 ( PROT LEU 141 CG ) 0.31241 ( PROT LEU 141 CD1 ) 0.31241 ( PROT LEU 141 CD2 ) 0.31241 ( PROT LEU 141 C ) 0.39052 ( PROT LEU 141 O ) 0.39052 ( PROT ILE 142 N ) 0.39052 ( PROT ILE 142 H ) 0.31241 ( PROT ILE 142 CA ) 0.39052 ( PROT ILE 142 CB ) 0.31241 ( PROT ILE 142 CG2 ) 0.31241 ( PROT ILE 142 CG1 ) 0.31241 ( PROT ILE 142 CD ) 0.31241 ( PROT ILE 142 C ) 0.39052 ( PROT ILE 142 O ) 0.39052 ( PROT ASN 143 N ) 0.39052 ( PROT ASN 143 H ) 0.31241 ( PROT ASN 143 CA ) 0.39052 ( PROT ASN 143 CB ) 0.31241 ( PROT ASN 143 CG ) 0.31241 ( PROT ASN 143 OD1 ) 0.31241 ( PROT ASN 143 ND2 ) 0.31241 ( PROT ASN 143 HD21 ) 0.31241 ( PROT ASN 143 HD22 ) 0.31241 ( PROT ASN 143 C ) 0.39052 ( PROT ASN 143 O ) 0.39052 ( PROT LYS 144 N ) 0.39052 ( PROT LYS 144 H ) 0.31241 ( PROT LYS 144 CA ) 0.39052 ( PROT LYS 144 CB ) 0.31241 ( PROT LYS 144 CG ) 0.31241 ( PROT LYS 144 CD ) 0.31241 ( PROT LYS 144 CE ) 0.31241 ( PROT LYS 144 NZ ) 0.31241 ( PROT LYS 144 HZ1 ) 0.31241 ( PROT LYS 144 HZ2 ) 0.31241 ( PROT LYS 144 HZ3 ) 0.31241 ( PROT LYS 144 C ) 0.39052 ( PROT LYS 144 O ) 0.39052 ( PROT ASP 145 N ) 0.39052 ( PROT ASP 145 H ) 0.31241 ( PROT ASP 145 CA ) 0.39052 ( PROT ASP 145 CB ) 0.31241 ( PROT ASP 145 CG ) 0.31241 ( PROT ASP 145 OD1 ) 0.31241 ( PROT ASP 145 OD2 ) 0.31241 ( PROT ASP 145 C ) 0.39052 ( PROT ASP 145 O ) 0.39052 ( PROT ILE 146 N ) 0.39052 ( PROT ILE 146 H ) 0.31241 ( PROT ILE 146 CA ) 0.39052 ( PROT ILE 146 CB ) 0.31241 ( PROT ILE 146 CG2 ) 0.31241 ( PROT ILE 146 CG1 ) 0.31241 ( PROT ILE 146 CD ) 0.31241 ( PROT ILE 146 C ) 0.39052 ( PROT ILE 146 O ) 0.39052 ( PROT ARG 147 N ) 0.39052 ( PROT ARG 147 H ) 0.31241 ( PROT ARG 147 CA ) 0.39052 ( PROT ARG 147 CB ) 0.31241 ( PROT ARG 147 CG ) 0.31241 ( PROT ARG 147 CD ) 0.31241 ( PROT ARG 147 NE ) 0.31241 ( PROT ARG 147 HE ) 0.31241 ( PROT ARG 147 CZ ) 0.31241 ( PROT ARG 147 NH1 ) 0.31241 ( PROT ARG 147 HH11 ) 0.31241 ( PROT ARG 147 HH12 ) 0.31241 ( PROT ARG 147 NH2 ) 0.31241 ( PROT ARG 147 HH21 ) 0.31241 ( PROT ARG 147 HH22 ) 0.31241 ( PROT ARG 147 C ) 0.39052 ( PROT ARG 147 O ) 0.39052 ( PROT CYS 148 N ) 0.39052 ( PROT CYS 148 H ) 0.31241 ( PROT CYS 148 CA ) 0.39052 ( PROT CYS 148 CB ) 0.31241 ( PROT CYS 148 SG ) 0.31241 ( PROT CYS 148 C ) 0.39052 ( PROT CYS 148 O ) 0.39052 ( PROT LYS 149 N ) 0.39052 ( PROT LYS 149 H ) 0.31241 ( PROT LYS 149 CA ) 0.39052 ( PROT LYS 149 CB ) 0.31241 ( PROT LYS 149 CG ) 0.31241 ( PROT LYS 149 CD ) 0.31241 ( PROT LYS 149 CE ) 0.31241 ( PROT LYS 149 NZ ) 0.31241 ( PROT LYS 149 HZ1 ) 0.31241 ( PROT LYS 149 HZ2 ) 0.31241 ( PROT LYS 149 HZ3 ) 0.31241 ( PROT LYS 149 C ) 0.39052 ( PROT LYS 149 O ) 0.39052 ( PROT ASP 150 N ) 0.39052 ( PROT ASP 150 H ) 0.31241 ( PROT ASP 150 CA ) 0.39052 ( PROT ASP 150 CB ) 0.31241 ( PROT ASP 150 CG ) 0.31241 ( PROT ASP 150 OD1 ) 0.31241 ( PROT ASP 150 OD2 ) 0.31241 ( PROT ASP 150 C ) 0.39052 ( PROT ASP 150 O ) 0.39052 ( PROT ASP 151 N ) 0.39052 ( PROT ASP 151 H ) 0.31241 ( PROT ASP 151 CA ) 0.39052 ( PROT ASP 151 CB ) 0.31241 ( PROT ASP 151 CG ) 0.31241 ( PROT ASP 151 OD1 ) 0.31241 ( PROT ASP 151 OD2 ) 0.31241 ( PROT ASP 151 C ) 0.39052 ( PROT ASP 151 O ) 0.39052 ( PROT GLU 152 N ) 0.39052 ( PROT GLU 152 H ) 0.31241 ( PROT GLU 152 CA ) 0.39052 ( PROT GLU 152 CB ) 0.31241 ( PROT GLU 152 CG ) 0.31241 ( PROT GLU 152 CD ) 0.31241 ( PROT GLU 152 OE1 ) 0.31241 ( PROT GLU 152 OE2 ) 0.31241 ( PROT GLU 152 C ) 0.39052 ( PROT GLU 152 O ) 0.39052 ( PROT PHE 153 N ) 0.39052 ( PROT PHE 153 H ) 0.31241 ( PROT PHE 153 CA ) 0.39052 ( PROT PHE 153 CB ) 0.31241 ( PROT PHE 153 CG ) 0.31241 ( PROT PHE 153 CD1 ) 0.31241 ( PROT PHE 153 CD2 ) 0.31241 ( PROT PHE 153 CE1 ) 0.31241 ( PROT PHE 153 CE2 ) 0.31241 ( PROT PHE 153 CZ ) 0.31241 ( PROT PHE 153 C ) 0.39052 ( PROT PHE 153 O ) 0.39052 ( PROT THR 154 N ) 0.39052 ( PROT THR 154 H ) 0.31241 ( PROT THR 154 CA ) 0.39052 ( PROT THR 154 CB ) 0.31241 ( PROT THR 154 OG1 ) 0.31241 ( PROT THR 154 HG1 ) 0.31241 ( PROT THR 154 CG2 ) 0.31241 ( PROT THR 154 C ) 0.39052 ( PROT THR 154 O ) 0.39052 ( PROT HIS 155 N ) 0.39052 ( PROT HIS 155 H ) 0.31241 ( PROT HIS 155 CA ) 0.39052 ( PROT HIS 155 CB ) 0.31241 ( PROT HIS 155 CG ) 0.31241 ( PROT HIS 155 ND1 ) 0.31241 ( PROT HIS 155 HD1 ) 0.31241 ( PROT HIS 155 CD2 ) 0.31241 ( PROT HIS 155 NE2 ) 0.31241 ( PROT HIS 155 CE1 ) 0.31241 ( PROT HIS 155 C ) 0.39052 ( PROT HIS 155 O ) 0.39052 ( PROT LEU 156 N ) 0.39052 ( PROT LEU 156 H ) 0.31241 ( PROT LEU 156 CA ) 0.39052 ( PROT LEU 156 CB ) 0.31241 ( PROT LEU 156 CG ) 0.31241 ( PROT LEU 156 CD1 ) 0.31241 ( PROT LEU 156 CD2 ) 0.31241 ( PROT LEU 156 C ) 0.39052 ( PROT LEU 156 O ) 0.39052 ( PROT TYR 157 N ) 0.39052 ( PROT TYR 157 H ) 0.31241 ( PROT TYR 157 CA ) 0.39052 ( PROT TYR 157 CB ) 0.31241 ( PROT TYR 157 CG ) 0.31241 ( PROT TYR 157 CD1 ) 0.31241 ( PROT TYR 157 CE1 ) 0.31241 ( PROT TYR 157 CD2 ) 0.31241 ( PROT TYR 157 CE2 ) 0.31241 ( PROT TYR 157 CZ ) 0.31241 ( PROT TYR 157 OH ) 0.31241 ( PROT TYR 157 HH ) 0.31241 ( PROT TYR 157 C ) 0.39052 ( PROT TYR 157 O ) 0.39052 ( PROT THR 158 N ) 0.39052 ( PROT THR 158 H ) 0.31241 ( PROT THR 158 CA ) 0.39052 ( PROT THR 158 CB ) 0.31241 ( PROT THR 158 OG1 ) 0.31241 ( PROT THR 158 HG1 ) 0.31241 ( PROT THR 158 CG2 ) 0.31241 ( PROT THR 158 C ) 0.39052 ( PROT THR 158 O ) 0.39052 ( PROT LEU 159 N ) 0.39052 ( PROT LEU 159 H ) 0.31241 ( PROT LEU 159 CA ) 0.39052 ( PROT LEU 159 CB ) 0.31241 ( PROT LEU 159 CG ) 0.31241 ( PROT LEU 159 CD1 ) 0.31241 ( PROT LEU 159 CD2 ) 0.31241 ( PROT LEU 159 C ) 0.39052 ( PROT LEU 159 O ) 0.39052 ( PROT ILE 160 N ) 0.39052 ( PROT ILE 160 H ) 0.31241 ( PROT ILE 160 CA ) 0.39052 ( PROT ILE 160 CB ) 0.31241 ( PROT ILE 160 CG2 ) 0.31241 ( PROT ILE 160 CG1 ) 0.31241 ( PROT ILE 160 CD ) 0.31241 ( PROT ILE 160 C ) 0.39052 ( PROT ILE 160 O ) 0.39052 ( PROT VAL 161 N ) 0.39052 ( PROT VAL 161 H ) 0.31241 ( PROT VAL 161 CA ) 0.39052 ( PROT VAL 161 CB ) 0.31241 ( PROT VAL 161 CG1 ) 0.31241 ( PROT VAL 161 CG2 ) 0.31241 ( PROT VAL 161 C ) 0.39052 ( PROT VAL 161 O ) 0.39052 ( PROT ARG 162 N ) 0.39052 ( PROT ARG 162 H ) 0.31241 ( PROT ARG 162 CA ) 0.39052 ( PROT ARG 162 CB ) 0.31241 ( PROT ARG 162 CG ) 0.31241 ( PROT ARG 162 CD ) 0.31241 ( PROT ARG 162 NE ) 0.31241 ( PROT ARG 162 HE ) 0.31241 ( PROT ARG 162 CZ ) 0.31241 ( PROT ARG 162 NH1 ) 0.31241 ( PROT ARG 162 HH11 ) 0.31241 ( PROT ARG 162 HH12 ) 0.31241 ( PROT ARG 162 NH2 ) 0.31241 ( PROT ARG 162 HH21 ) 0.31241 ( PROT ARG 162 HH22 ) 0.31241 ( PROT ARG 162 C ) 0.39052 ( PROT ARG 162 O ) 0.39052 ( PROT PRO 163 N ) 0.39052 ( PROT PRO 163 CD ) 0.31241 ( PROT PRO 163 CA ) 0.39052 ( PROT PRO 163 CB ) 0.31241 ( PROT PRO 163 CG ) 0.31241 ( PROT PRO 163 C ) 0.39052 ( PROT PRO 163 O ) 0.39052 ( PROT ASP 164 N ) 0.39052 ( PROT ASP 164 H ) 0.31241 ( PROT ASP 164 CA ) 0.39052 ( PROT ASP 164 CB ) 0.31241 ( PROT ASP 164 CG ) 0.31241 ( PROT ASP 164 OD1 ) 0.31241 ( PROT ASP 164 OD2 ) 0.31241 ( PROT ASP 164 C ) 0.39052 ( PROT ASP 164 O ) 0.39052 ( PROT ASN 165 N ) 0.39052 ( PROT ASN 165 H ) 0.31241 ( PROT ASN 165 CA ) 0.39052 ( PROT ASN 165 CB ) 0.31241 ( PROT ASN 165 CG ) 0.31241 ( PROT ASN 165 OD1 ) 0.31241 ( PROT ASN 165 ND2 ) 0.31241 ( PROT ASN 165 HD21 ) 0.31241 ( PROT ASN 165 HD22 ) 0.31241 ( PROT ASN 165 C ) 0.39052 ( PROT ASN 165 O ) 0.39052 ( PROT THR 166 N ) 0.39052 ( PROT THR 166 H ) 0.31241 ( PROT THR 166 CA ) 0.39052 ( PROT THR 166 CB ) 0.31241 ( PROT THR 166 OG1 ) 0.31241 ( PROT THR 166 HG1 ) 0.31241 ( PROT THR 166 CG2 ) 0.31241 ( PROT THR 166 C ) 0.39052 ( PROT THR 166 O ) 0.39052 ( PROT TYR 167 N ) 0.39052 ( PROT TYR 167 H ) 0.31241 ( PROT TYR 167 CA ) 0.39052 ( PROT TYR 167 CB ) 0.31241 ( PROT TYR 167 CG ) 0.31241 ( PROT TYR 167 CD1 ) 0.31241 ( PROT TYR 167 CE1 ) 0.31241 ( PROT TYR 167 CD2 ) 0.31241 ( PROT TYR 167 CE2 ) 0.31241 ( PROT TYR 167 CZ ) 0.31241 ( PROT TYR 167 OH ) 0.31241 ( PROT TYR 167 HH ) 0.31241 ( PROT TYR 167 C ) 0.39052 ( PROT TYR 167 O ) 0.39052 ( PROT GLU 168 N ) 0.39052 ( PROT GLU 168 H ) 0.31241 ( PROT GLU 168 CA ) 0.39052 ( PROT GLU 168 CB ) 0.31241 ( PROT GLU 168 CG ) 0.31241 ( PROT GLU 168 CD ) 0.31241 ( PROT GLU 168 OE1 ) 0.31241 ( PROT GLU 168 OE2 ) 0.31241 ( PROT GLU 168 C ) 0.39052 ( PROT GLU 168 O ) 0.39052 ( PROT VAL 169 N ) 0.39052 ( PROT VAL 169 H ) 0.31241 ( PROT VAL 169 CA ) 0.39052 ( PROT VAL 169 CB ) 0.31241 ( PROT VAL 169 CG1 ) 0.31241 ( PROT VAL 169 CG2 ) 0.31241 ( PROT VAL 169 C ) 0.39052 ( PROT VAL 169 O ) 0.39052 ( PROT LYS 170 N ) 0.39052 ( PROT LYS 170 H ) 0.31241 ( PROT LYS 170 CA ) 0.39052 ( PROT LYS 170 CB ) 0.31241 ( PROT LYS 170 CG ) 0.31241 ( PROT LYS 170 CD ) 0.31241 ( PROT LYS 170 CE ) 0.31241 ( PROT LYS 170 NZ ) 0.31241 ( PROT LYS 170 HZ1 ) 0.31241 ( PROT LYS 170 HZ2 ) 0.31241 ( PROT LYS 170 HZ3 ) 0.31241 ( PROT LYS 170 C ) 0.39052 ( PROT LYS 170 O ) 0.39052 ( PROT ILE 171 N ) 0.39052 ( PROT ILE 171 H ) 0.31241 ( PROT ILE 171 CA ) 0.39052 ( PROT ILE 171 CB ) 0.31241 ( PROT ILE 171 CG2 ) 0.31241 ( PROT ILE 171 CG1 ) 0.31241 ( PROT ILE 171 CD ) 0.31241 ( PROT ILE 171 C ) 0.39052 ( PROT ILE 171 O ) 0.39052 ( PROT ASP 172 N ) 0.39052 ( PROT ASP 172 H ) 0.31241 ( PROT ASP 172 CA ) 0.39052 ( PROT ASP 172 CB ) 0.31241 ( PROT ASP 172 CG ) 0.31241 ( PROT ASP 172 OD1 ) 0.31241 ( PROT ASP 172 OD2 ) 0.31241 ( PROT ASP 172 C ) 0.39052 ( PROT ASP 172 O ) 0.39052 ( PROT ASN 173 N ) 0.39052 ( PROT ASN 173 H ) 0.31241 ( PROT ASN 173 CA ) 0.39052 ( PROT ASN 173 CB ) 0.31241 ( PROT ASN 173 CG ) 0.31241 ( PROT ASN 173 OD1 ) 0.31241 ( PROT ASN 173 ND2 ) 0.31241 ( PROT ASN 173 HD21 ) 0.31241 ( PROT ASN 173 HD22 ) 0.31241 ( PROT ASN 173 C ) 0.39052 ( PROT ASN 173 O ) 0.39052 ( PROT SER 174 N ) 0.39052 ( PROT SER 174 H ) 0.31241 ( PROT SER 174 CA ) 0.39052 ( PROT SER 174 CB ) 0.31241 ( PROT SER 174 OG ) 0.31241 ( PROT SER 174 HG ) 0.31241 ( PROT SER 174 C ) 0.39052 ( PROT SER 174 O ) 0.39052 ( PROT GLN 175 N ) 0.39052 ( PROT GLN 175 H ) 0.31241 ( PROT GLN 175 CA ) 0.39052 ( PROT GLN 175 CB ) 0.31241 ( PROT GLN 175 CG ) 0.31241 ( PROT GLN 175 CD ) 0.31241 ( PROT GLN 175 OE1 ) 0.31241 ( PROT GLN 175 NE2 ) 0.31241 ( PROT GLN 175 HE21 ) 0.31241 ( PROT GLN 175 HE22 ) 0.31241 ( PROT GLN 175 C ) 0.39052 ( PROT GLN 175 O ) 0.39052 ( PROT VAL 176 N ) 0.39052 ( PROT VAL 176 H ) 0.31241 ( PROT VAL 176 CA ) 0.39052 ( PROT VAL 176 CB ) 0.31241 ( PROT VAL 176 CG1 ) 0.31241 ( PROT VAL 176 CG2 ) 0.31241 ( PROT VAL 176 C ) 0.39052 ( PROT VAL 176 O ) 0.39052 ( PROT GLU 177 N ) 0.39052 ( PROT GLU 177 H ) 0.31241 ( PROT GLU 177 CA ) 0.39052 ( PROT GLU 177 CB ) 0.31241 ( PROT GLU 177 CG ) 0.31241 ( PROT GLU 177 CD ) 0.31241 ( PROT GLU 177 OE1 ) 0.31241 ( PROT GLU 177 OE2 ) 0.31241 ( PROT GLU 177 C ) 0.39052 ( PROT GLU 177 O ) 0.39052 ( PROT SER 178 N ) 0.39052 ( PROT SER 178 H ) 0.31241 ( PROT SER 178 CA ) 0.39052 ( PROT SER 178 CB ) 0.31241 ( PROT SER 178 OG ) 0.31241 ( PROT SER 178 HG ) 0.31241 ( PROT SER 178 C ) 0.39052 ( PROT SER 178 O ) 0.39052 ( PROT GLY 179 N ) 0.39052 ( PROT GLY 179 H ) 0.31241 ( PROT GLY 179 CA ) 0.39052 ( PROT GLY 179 C ) 0.39052 ( PROT GLY 179 O ) 0.39052 ( PROT SER 180 N ) 0.39052 ( PROT SER 180 H ) 0.31241 ( PROT SER 180 CA ) 0.39052 ( PROT SER 180 CB ) 0.31241 ( PROT SER 180 OG ) 0.31241 ( PROT SER 180 HG ) 0.31241 ( PROT SER 180 C ) 0.39052 ( PROT SER 180 O ) 0.39052 ( PROT LEU 181 N ) 0.39052 ( PROT LEU 181 H ) 0.31241 ( PROT LEU 181 CA ) 0.39052 ( PROT LEU 181 CB ) 0.31241 ( PROT LEU 181 CG ) 0.31241 ( PROT LEU 181 CD1 ) 0.31241 ( PROT LEU 181 CD2 ) 0.31241 ( PROT LEU 181 C ) 0.39052 ( PROT LEU 181 O ) 0.39052 ( PROT GLU 182 N ) 0.39052 ( PROT GLU 182 H ) 0.31241 ( PROT GLU 182 CA ) 0.39052 ( PROT GLU 182 CB ) 0.31241 ( PROT GLU 182 CG ) 0.31241 ( PROT GLU 182 CD ) 0.31241 ( PROT GLU 182 OE1 ) 0.31241 ( PROT GLU 182 OE2 ) 0.31241 ( PROT GLU 182 C ) 0.39052 ( PROT GLU 182 O ) 0.39052 ( PROT ASP 183 N ) 0.39052 ( PROT ASP 183 H ) 0.31241 ( PROT ASP 183 CA ) 0.39052 ( PROT ASP 183 CB ) 0.31241 ( PROT ASP 183 CG ) 0.31241 ( PROT ASP 183 OD1 ) 0.31241 ( PROT ASP 183 OD2 ) 0.31241 ( PROT ASP 183 C ) 0.39052 ( PROT ASP 183 O ) 0.39052 ( PROT ASP 184 N ) 0.39052 ( PROT ASP 184 H ) 0.31241 ( PROT ASP 184 CA ) 0.39052 ( PROT ASP 184 CB ) 0.31241 ( PROT ASP 184 CG ) 0.31241 ( PROT ASP 184 OD1 ) 0.31241 ( PROT ASP 184 OD2 ) 0.31241 ( PROT ASP 184 C ) 0.39052 ( PROT ASP 184 O ) 0.39052 ( PROT TRP 185 N ) 0.39052 ( PROT TRP 185 H ) 0.31241 ( PROT TRP 185 CA ) 0.39052 ( PROT TRP 185 CB ) 0.31241 ( PROT TRP 185 CG ) 0.31241 ( PROT TRP 185 CD2 ) 0.31241 ( PROT TRP 185 CE2 ) 0.31241 ( PROT TRP 185 CE3 ) 0.31241 ( PROT TRP 185 CD1 ) 0.31241 ( PROT TRP 185 NE1 ) 0.31241 ( PROT TRP 185 HE1 ) 0.31241 ( PROT TRP 185 CZ2 ) 0.31241 ( PROT TRP 185 CZ3 ) 0.31241 ( PROT TRP 185 CH2 ) 0.31241 ( PROT TRP 185 C ) 0.39052 ( PROT TRP 185 O ) 0.39052 ( PROT ASP 186 N ) 0.39052 ( PROT ASP 186 H ) 0.31241 ( PROT ASP 186 CA ) 0.39052 ( PROT ASP 186 CB ) 0.31241 ( PROT ASP 186 CG ) 0.31241 ( PROT ASP 186 OD1 ) 0.31241 ( PROT ASP 186 OD2 ) 0.31241 ( PROT ASP 186 C ) 0.39052 ( PROT ASP 186 O ) 0.39052 ( PROT PHE 187 N ) 0.39052 ( PROT PHE 187 H ) 0.31241 ( PROT PHE 187 CA ) 0.39052 ( PROT PHE 187 CB ) 0.31241 ( PROT PHE 187 CG ) 0.31241 ( PROT PHE 187 CD1 ) 0.31241 ( PROT PHE 187 CD2 ) 0.31241 ( PROT PHE 187 CE1 ) 0.31241 ( PROT PHE 187 CE2 ) 0.31241 ( PROT PHE 187 CZ ) 0.31241 ( PROT PHE 187 C ) 0.39052 ( PROT PHE 187 O ) 0.39052 ( PROT PRO 188 N ) 0.39052 ( PROT PRO 188 CD ) 0.31241 ( PROT PRO 188 CA ) 0.39052 ( PROT PRO 188 CB ) 0.31241 ( PROT PRO 188 CG ) 0.31241 ( PROT PRO 188 C ) 0.39052 ( PROT PRO 188 O ) 0.39052 ( PROT SER 189 N ) 0.39052 ( PROT SER 189 H ) 0.31241 ( PROT SER 189 CA ) 0.39052 ( PROT SER 189 CB ) 0.31241 ( PROT SER 189 OG ) 0.31241 ( PROT SER 189 HG ) 0.31241 ( PROT SER 189 C ) 0.39052 ( PROT SER 189 O ) 0.39052 ( PROT ILE 190 N ) 0.39052 ( PROT ILE 190 H ) 0.31241 ( PROT ILE 190 CA ) 0.39052 ( PROT ILE 190 CB ) 0.31241 ( PROT ILE 190 CG2 ) 0.31241 ( PROT ILE 190 CG1 ) 0.31241 ( PROT ILE 190 CD ) 0.31241 ( PROT ILE 190 C ) 0.39052 ( PROT ILE 190 O ) 0.39052 ( PROT TYR 191 N ) 0.39052 ( PROT TYR 191 H ) 0.31241 ( PROT TYR 191 CA ) 0.39052 ( PROT TYR 191 CB ) 0.31241 ( PROT TYR 191 CG ) 0.31241 ( PROT TYR 191 CD1 ) 0.31241 ( PROT TYR 191 CE1 ) 0.31241 ( PROT TYR 191 CD2 ) 0.31241 ( PROT TYR 191 CE2 ) 0.31241 ( PROT TYR 191 CZ ) 0.31241 ( PROT TYR 191 OH ) 0.31241 ( PROT TYR 191 HH ) 0.31241 ( PROT TYR 191 C ) 0.39052 ( PROT TYR 191 O ) 0.39052 ( PROT ALA 192 N ) 0.39052 ( PROT ALA 192 H ) 0.31241 ( PROT ALA 192 CA ) 0.39052 ( PROT ALA 192 CB ) 0.31241 ( PROT ALA 192 C ) 0.39052 ( PROT ALA 192 O ) 0.39052 ( PROT TYR 193 N ) 0.39052 ( PROT TYR 193 H ) 0.31241 ( PROT TYR 193 CA ) 0.39052 ( PROT TYR 193 CB ) 0.31241 ( PROT TYR 193 CG ) 0.31241 ( PROT TYR 193 CD1 ) 0.31241 ( PROT TYR 193 CE1 ) 0.31241 ( PROT TYR 193 CD2 ) 0.31241 ( PROT TYR 193 CE2 ) 0.31241 ( PROT TYR 193 CZ ) 0.31241 ( PROT TYR 193 OH ) 0.31241 ( PROT TYR 193 HH ) 0.31241 ( PROT TYR 193 C ) 0.39052 ( PROT TYR 193 O ) 0.39052 ( PROT ASP 194 N ) 0.39052 ( PROT ASP 194 H ) 0.31241 ( PROT ASP 194 CA ) 0.39052 ( PROT ASP 194 CB ) 0.31241 ( PROT ASP 194 CG ) 0.31241 ( PROT ASP 194 OD1 ) 0.31241 ( PROT ASP 194 OD2 ) 0.31241 ( PROT ASP 194 C ) 0.39052 ( PROT ASP 194 O ) 0.39052 ( PROT ASN 195 N ) 0.39052 ( PROT ASN 195 H ) 0.31241 ( PROT ASN 195 CA ) 0.39052 ( PROT ASN 195 CB ) 0.31241 ( PROT ASN 195 CG ) 0.31241 ( PROT ASN 195 OD1 ) 0.31241 ( PROT ASN 195 ND2 ) 0.31241 ( PROT ASN 195 HD21 ) 0.31241 ( PROT ASN 195 HD22 ) 0.31241 ( PROT ASN 195 C ) 0.39052 ( PROT ASN 195 O ) 0.39052 ( PROT PHE 196 N ) 0.39052 ( PROT PHE 196 H ) 0.31241 ( PROT PHE 196 CA ) 0.39052 ( PROT PHE 196 CB ) 0.31241 ( PROT PHE 196 CG ) 0.31241 ( PROT PHE 196 CD1 ) 0.31241 ( PROT PHE 196 CD2 ) 0.31241 ( PROT PHE 196 CE1 ) 0.31241 ( PROT PHE 196 CE2 ) 0.31241 ( PROT PHE 196 CZ ) 0.31241 ( PROT PHE 196 C ) 0.39052 ( PROT PHE 196 O ) 0.39052 ( PROT GLY 197 N ) 0.39052 ( PROT GLY 197 H ) 0.31241 ( PROT GLY 197 CA ) 0.39052 ( PROT GLY 197 C ) 0.39052 ( PROT GLY 197 O ) 0.39052 ( PROT VAL 198 N ) 0.39052 ( PROT VAL 198 H ) 0.31241 ( PROT VAL 198 CA ) 0.39052 ( PROT VAL 198 CB ) 0.31241 ( PROT VAL 198 CG1 ) 0.31241 ( PROT VAL 198 CG2 ) 0.31241 ( PROT VAL 198 C ) 0.39052 ( PROT VAL 198 O ) 0.39052 ( PROT LEU 199 N ) 0.39052 ( PROT LEU 199 H ) 0.31241 ( PROT LEU 199 CA ) 0.39052 ( PROT LEU 199 CB ) 0.31241 ( PROT LEU 199 CG ) 0.31241 ( PROT LEU 199 CD1 ) 0.31241 ( PROT LEU 199 CD2 ) 0.31241 ( PROT LEU 199 C ) 0.39052 ( PROT LEU 199 O ) 0.39052 ( PROT GLY 200 N ) 0.39052 ( PROT GLY 200 H ) 0.31241 ( PROT GLY 200 CA ) 0.39052 ( PROT GLY 200 C ) 0.39052 ( PROT GLY 200 O ) 0.39052 ( PROT LEU 201 N ) 0.39052 ( PROT LEU 201 H ) 0.31241 ( PROT LEU 201 CA ) 0.39052 ( PROT LEU 201 CB ) 0.31241 ( PROT LEU 201 CG ) 0.31241 ( PROT LEU 201 CD1 ) 0.31241 ( PROT LEU 201 CD2 ) 0.31241 ( PROT LEU 201 C ) 0.39052 ( PROT LEU 201 O ) 0.39052 ( PROT ASP 202 N ) 0.39052 ( PROT ASP 202 H ) 0.31241 ( PROT ASP 202 CA ) 0.39052 ( PROT ASP 202 CB ) 0.31241 ( PROT ASP 202 CG ) 0.31241 ( PROT ASP 202 OD1 ) 0.31241 ( PROT ASP 202 OD2 ) 0.31241 ( PROT ASP 202 C ) 0.39052 ( PROT ASP 202 O ) 0.39052 ( PROT LEU 203 N ) 0.39052 ( PROT LEU 203 H ) 0.31241 ( PROT LEU 203 CA ) 0.39052 ( PROT LEU 203 CB ) 0.31241 ( PROT LEU 203 CG ) 0.31241 ( PROT LEU 203 CD1 ) 0.31241 ( PROT LEU 203 CD2 ) 0.31241 ( PROT LEU 203 C ) 0.39052 ( PROT LEU 203 O ) 0.39052 ( PROT TRP 204 N ) 0.39052 ( PROT TRP 204 H ) 0.31241 ( PROT TRP 204 CA ) 0.39052 ( PROT TRP 204 CB ) 0.31241 ( PROT TRP 204 CG ) 0.31241 ( PROT TRP 204 CD2 ) 0.31241 ( PROT TRP 204 CE2 ) 0.31241 ( PROT TRP 204 CE3 ) 0.31241 ( PROT TRP 204 CD1 ) 0.31241 ( PROT TRP 204 NE1 ) 0.31241 ( PROT TRP 204 HE1 ) 0.31241 ( PROT TRP 204 CZ2 ) 0.31241 ( PROT TRP 204 CZ3 ) 0.31241 ( PROT TRP 204 CH2 ) 0.31241 ( PROT TRP 204 C ) 0.39052 ( PROT TRP 204 O ) 0.39052 ( PROT GLN 205 N ) 0.39052 ( PROT GLN 205 H ) 0.31241 ( PROT GLN 205 CA ) 0.39052 ( PROT GLN 205 CB ) 0.31241 ( PROT GLN 205 CG ) 0.31241 ( PROT GLN 205 CD ) 0.31241 ( PROT GLN 205 OE1 ) 0.31241 ( PROT GLN 205 NE2 ) 0.31241 ( PROT GLN 205 HE21 ) 0.31241 ( PROT GLN 205 HE22 ) 0.31241 ( PROT GLN 205 C ) 0.39052 ( PROT GLN 205 O ) 0.39052 ( PROT VAL 206 N ) 0.39052 ( PROT VAL 206 H ) 0.31241 ( PROT VAL 206 CA ) 0.39052 ( PROT VAL 206 CB ) 0.31241 ( PROT VAL 206 CG1 ) 0.31241 ( PROT VAL 206 CG2 ) 0.31241 ( PROT VAL 206 C ) 0.39052 ( PROT VAL 206 O ) 0.39052 ( PROT LYS 207 N ) 0.39052 ( PROT LYS 207 H ) 0.31241 ( PROT LYS 207 CA ) 0.39052 ( PROT LYS 207 CB ) 0.31241 ( PROT LYS 207 CG ) 0.31241 ( PROT LYS 207 CD ) 0.31241 ( PROT LYS 207 CE ) 0.31241 ( PROT LYS 207 NZ ) 0.31241 ( PROT LYS 207 HZ1 ) 0.31241 ( PROT LYS 207 HZ2 ) 0.31241 ( PROT LYS 207 HZ3 ) 0.31241 ( PROT LYS 207 C ) 0.39052 ( PROT LYS 207 O ) 0.39052 ( PROT SER 208 N ) 0.39052 ( PROT SER 208 H ) 0.31241 ( PROT SER 208 CA ) 0.39052 ( PROT SER 208 CB ) 0.31241 ( PROT SER 208 OG ) 0.31241 ( PROT SER 208 HG ) 0.31241 ( PROT SER 208 C ) 0.39052 ( PROT SER 208 O ) 0.39052 ( PROT GLY 209 N ) 0.39052 ( PROT GLY 209 H ) 0.31241 ( PROT GLY 209 CA ) 0.39052 ( PROT GLY 209 C ) 0.39052 ( PROT GLY 209 O ) 0.39052 ( PROT THR 210 N ) 0.39052 ( PROT THR 210 H ) 0.31241 ( PROT THR 210 CA ) 0.39052 ( PROT THR 210 CB ) 0.31241 ( PROT THR 210 OG1 ) 0.31241 ( PROT THR 210 HG1 ) 0.31241 ( PROT THR 210 CG2 ) 0.31241 ( PROT THR 210 C ) 0.39052 ( PROT THR 210 O ) 0.39052 ( PROT ILE 211 N ) 0.39052 ( PROT ILE 211 H ) 0.31241 ( PROT ILE 211 CA ) 0.39052 ( PROT ILE 211 CB ) 0.31241 ( PROT ILE 211 CG2 ) 0.31241 ( PROT ILE 211 CG1 ) 0.31241 ( PROT ILE 211 CD ) 0.31241 ( PROT ILE 211 C ) 0.39052 ( PROT ILE 211 O ) 0.39052 ( PROT PHE 212 N ) 0.39052 ( PROT PHE 212 H ) 0.31241 ( PROT PHE 212 CA ) 0.39052 ( PROT PHE 212 CB ) 0.31241 ( PROT PHE 212 CG ) 0.31241 ( PROT PHE 212 CD1 ) 0.31241 ( PROT PHE 212 CD2 ) 0.31241 ( PROT PHE 212 CE1 ) 0.31241 ( PROT PHE 212 CE2 ) 0.31241 ( PROT PHE 212 CZ ) 0.31241 ( PROT PHE 212 C ) 0.39052 ( PROT PHE 212 O ) 0.39052 ( PROT ASP 213 N ) 0.39052 ( PROT ASP 213 H ) 0.31241 ( PROT ASP 213 CA ) 0.39052 ( PROT ASP 213 CB ) 0.31241 ( PROT ASP 213 CG ) 0.31241 ( PROT ASP 213 OD1 ) 0.31241 ( PROT ASP 213 OD2 ) 0.31241 ( PROT ASP 213 C ) 0.39052 ( PROT ASP 213 O ) 0.39052 ( PROT ASN 214 N ) 0.39052 ( PROT ASN 214 H ) 0.31241 ( PROT ASN 214 CA ) 0.39052 ( PROT ASN 214 CB ) 0.31241 ( PROT ASN 214 CG ) 0.31241 ( PROT ASN 214 OD1 ) 0.31241 ( PROT ASN 214 ND2 ) 0.31241 ( PROT ASN 214 HD21 ) 0.31241 ( PROT ASN 214 HD22 ) 0.31241 ( PROT ASN 214 C ) 0.39052 ( PROT ASN 214 O ) 0.39052 ( PROT PHE 215 N ) 0.39052 ( PROT PHE 215 H ) 0.31241 ( PROT PHE 215 CA ) 0.39052 ( PROT PHE 215 CB ) 0.31241 ( PROT PHE 215 CG ) 0.31241 ( PROT PHE 215 CD1 ) 0.31241 ( PROT PHE 215 CD2 ) 0.31241 ( PROT PHE 215 CE1 ) 0.31241 ( PROT PHE 215 CE2 ) 0.31241 ( PROT PHE 215 CZ ) 0.31241 ( PROT PHE 215 C ) 0.39052 ( PROT PHE 215 O ) 0.39052 ( PROT LEU 216 N ) 0.39052 ( PROT LEU 216 H ) 0.31241 ( PROT LEU 216 CA ) 0.39052 ( PROT LEU 216 CB ) 0.31241 ( PROT LEU 216 CG ) 0.31241 ( PROT LEU 216 CD1 ) 0.31241 ( PROT LEU 216 CD2 ) 0.31241 ( PROT LEU 216 C ) 0.39052 ( PROT LEU 216 O ) 0.39052 ( PROT ILE 217 N ) 0.39052 ( PROT ILE 217 H ) 0.31241 ( PROT ILE 217 CA ) 0.39052 ( PROT ILE 217 CB ) 0.31241 ( PROT ILE 217 CG2 ) 0.31241 ( PROT ILE 217 CG1 ) 0.31241 ( PROT ILE 217 CD ) 0.31241 ( PROT ILE 217 C ) 0.39052 ( PROT ILE 217 O ) 0.39052 ( PROT THR 218 N ) 0.39052 ( PROT THR 218 H ) 0.31241 ( PROT THR 218 CA ) 0.39052 ( PROT THR 218 CB ) 0.31241 ( PROT THR 218 OG1 ) 0.31241 ( PROT THR 218 HG1 ) 0.31241 ( PROT THR 218 CG2 ) 0.31241 ( PROT THR 218 C ) 0.39052 ( PROT THR 218 O ) 0.39052 ( PROT ASN 219 N ) 0.39052 ( PROT ASN 219 H ) 0.31241 ( PROT ASN 219 CA ) 0.39052 ( PROT ASN 219 CB ) 0.31241 ( PROT ASN 219 CG ) 0.31241 ( PROT ASN 219 OD1 ) 0.31241 ( PROT ASN 219 ND2 ) 0.31241 ( PROT ASN 219 HD21 ) 0.31241 ( PROT ASN 219 HD22 ) 0.31241 ( PROT ASN 219 C ) 0.39052 ( PROT ASN 219 O ) 0.39052 ( PROT ASP 220 N ) 0.39052 ( PROT ASP 220 H ) 0.31241 ( PROT ASP 220 CA ) 0.39052 ( PROT ASP 220 CB ) 0.31241 ( PROT ASP 220 CG ) 0.31241 ( PROT ASP 220 OD1 ) 0.31241 ( PROT ASP 220 OD2 ) 0.31241 ( PROT ASP 220 C ) 0.39052 ( PROT ASP 220 O ) 0.39052 ( PROT GLU 221 N ) 0.39052 ( PROT GLU 221 H ) 0.31241 ( PROT GLU 221 CA ) 0.39052 ( PROT GLU 221 CB ) 0.31241 ( PROT GLU 221 CG ) 0.31241 ( PROT GLU 221 CD ) 0.31241 ( PROT GLU 221 OE1 ) 0.31241 ( PROT GLU 221 OE2 ) 0.31241 ( PROT GLU 221 C ) 0.39052 ( PROT GLU 221 O ) 0.39052 ( PROT ALA 222 N ) 0.39052 ( PROT ALA 222 H ) 0.31241 ( PROT ALA 222 CA ) 0.39052 ( PROT ALA 222 CB ) 0.31241 ( PROT ALA 222 C ) 0.39052 ( PROT ALA 222 O ) 0.39052 ( PROT TYR 223 N ) 0.39052 ( PROT TYR 223 H ) 0.31241 ( PROT TYR 223 CA ) 0.39052 ( PROT TYR 223 CB ) 0.31241 ( PROT TYR 223 CG ) 0.31241 ( PROT TYR 223 CD1 ) 0.31241 ( PROT TYR 223 CE1 ) 0.31241 ( PROT TYR 223 CD2 ) 0.31241 ( PROT TYR 223 CE2 ) 0.31241 ( PROT TYR 223 CZ ) 0.31241 ( PROT TYR 223 OH ) 0.31241 ( PROT TYR 223 HH ) 0.31241 ( PROT TYR 223 C ) 0.39052 ( PROT TYR 223 O ) 0.39052 ( PROT ALA 224 N ) 0.39052 ( PROT ALA 224 H ) 0.31241 ( PROT ALA 224 CA ) 0.39052 ( PROT ALA 224 CB ) 0.31241 ( PROT ALA 224 C ) 0.39052 ( PROT ALA 224 O ) 0.39052 ( PROT GLU 225 N ) 0.39052 ( PROT GLU 225 H ) 0.31241 ( PROT GLU 225 CA ) 0.39052 ( PROT GLU 225 CB ) 0.31241 ( PROT GLU 225 CG ) 0.31241 ( PROT GLU 225 CD ) 0.31241 ( PROT GLU 225 OE1 ) 0.31241 ( PROT GLU 225 OE2 ) 0.31241 ( PROT GLU 225 C ) 0.39052 ( PROT GLU 225 O ) 0.39052 ( PROT GLU 226 N ) 0.39052 ( PROT GLU 226 H ) 0.31241 ( PROT GLU 226 CA ) 0.39052 ( PROT GLU 226 CB ) 0.31241 ( PROT GLU 226 CG ) 0.31241 ( PROT GLU 226 CD ) 0.31241 ( PROT GLU 226 OE1 ) 0.31241 ( PROT GLU 226 OE2 ) 0.31241 ( PROT GLU 226 C ) 0.39052 ( PROT GLU 226 O ) 0.39052 ( PROT PHE 227 N ) 0.39052 ( PROT PHE 227 H ) 0.31241 ( PROT PHE 227 CA ) 0.39052 ( PROT PHE 227 CB ) 0.31241 ( PROT PHE 227 CG ) 0.31241 ( PROT PHE 227 CD1 ) 0.31241 ( PROT PHE 227 CD2 ) 0.31241 ( PROT PHE 227 CE1 ) 0.31241 ( PROT PHE 227 CE2 ) 0.31241 ( PROT PHE 227 CZ ) 0.31241 ( PROT PHE 227 C ) 0.39052 ( PROT PHE 227 O ) 0.39052 ( PROT GLY 228 N ) 0.39052 ( PROT GLY 228 H ) 0.31241 ( PROT GLY 228 CA ) 0.39052 ( PROT GLY 228 C ) 0.39052 ( PROT GLY 228 O ) 0.39052 ( PROT ASN 229 N ) 0.39052 ( PROT ASN 229 H ) 0.31241 ( PROT ASN 229 CA ) 0.39052 ( PROT ASN 229 CB ) 0.31241 ( PROT ASN 229 CG ) 0.31241 ( PROT ASN 229 OD1 ) 0.31241 ( PROT ASN 229 ND2 ) 0.31241 ( PROT ASN 229 HD21 ) 0.31241 ( PROT ASN 229 HD22 ) 0.31241 ( PROT ASN 229 C ) 0.39052 ( PROT ASN 229 O ) 0.39052 ( PROT GLU 230 N ) 0.39052 ( PROT GLU 230 H ) 0.31241 ( PROT GLU 230 CA ) 0.39052 ( PROT GLU 230 CB ) 0.31241 ( PROT GLU 230 CG ) 0.31241 ( PROT GLU 230 CD ) 0.31241 ( PROT GLU 230 OE1 ) 0.31241 ( PROT GLU 230 OE2 ) 0.31241 ( PROT GLU 230 C ) 0.39052 ( PROT GLU 230 O ) 0.39052 ( PROT THR 231 N ) 0.39052 ( PROT THR 231 H ) 0.31241 ( PROT THR 231 CA ) 0.39052 ( PROT THR 231 CB ) 0.31241 ( PROT THR 231 OG1 ) 0.31241 ( PROT THR 231 HG1 ) 0.31241 ( PROT THR 231 CG2 ) 0.31241 ( PROT THR 231 C ) 0.39052 ( PROT THR 231 O ) 0.39052 ( PROT TRP 232 N ) 0.39052 ( PROT TRP 232 H ) 0.31241 ( PROT TRP 232 CA ) 0.39052 ( PROT TRP 232 CB ) 0.31241 ( PROT TRP 232 CG ) 0.31241 ( PROT TRP 232 CD2 ) 0.31241 ( PROT TRP 232 CE2 ) 0.31241 ( PROT TRP 232 CE3 ) 0.31241 ( PROT TRP 232 CD1 ) 0.31241 ( PROT TRP 232 NE1 ) 0.31241 ( PROT TRP 232 HE1 ) 0.31241 ( PROT TRP 232 CZ2 ) 0.31241 ( PROT TRP 232 CZ3 ) 0.31241 ( PROT TRP 232 CH2 ) 0.31241 ( PROT TRP 232 C ) 0.39052 ( PROT TRP 232 O ) 0.39052 ( PROT GLY 233 N ) 0.39052 ( PROT GLY 233 H ) 0.31241 ( PROT GLY 233 CA ) 0.39052 ( PROT GLY 233 C ) 0.39052 ( PROT GLY 233 O ) 0.39052 ( PROT VAL 234 N ) 0.39052 ( PROT VAL 234 H ) 0.31241 ( PROT VAL 234 CA ) 0.39052 ( PROT VAL 234 CB ) 0.31241 ( PROT VAL 234 CG1 ) 0.31241 ( PROT VAL 234 CG2 ) 0.31241 ( PROT VAL 234 C ) 0.39052 ( PROT VAL 234 O ) 0.39052 ( PROT THR 235 N ) 0.39052 ( PROT THR 235 H ) 0.31241 ( PROT THR 235 CA ) 0.39052 ( PROT THR 235 CB ) 0.31241 ( PROT THR 235 OG1 ) 0.31241 ( PROT THR 235 HG1 ) 0.31241 ( PROT THR 235 CG2 ) 0.31241 ( PROT THR 235 C ) 0.39052 ( PROT THR 235 O ) 0.39052 ( PROT LYS 236 N ) 0.39052 ( PROT LYS 236 H ) 0.31241 ( PROT LYS 236 CA ) 0.39052 ( PROT LYS 236 CB ) 0.31241 ( PROT LYS 236 CG ) 0.31241 ( PROT LYS 236 CD ) 0.31241 ( PROT LYS 236 CE ) 0.31241 ( PROT LYS 236 NZ ) 0.31241 ( PROT LYS 236 HZ1 ) 0.31241 ( PROT LYS 236 HZ2 ) 0.31241 ( PROT LYS 236 HZ3 ) 0.31241 ( PROT LYS 236 C ) 0.39052 ( PROT LYS 236 O ) 0.39052 ( PROT ALA 237 N ) 0.39052 ( PROT ALA 237 H ) 0.31241 ( PROT ALA 237 CA ) 0.39052 ( PROT ALA 237 CB ) 0.31241 ( PROT ALA 237 C ) 0.39052 ( PROT ALA 237 O ) 0.39052 ( PROT ALA 238 N ) 0.39052 ( PROT ALA 238 H ) 0.31241 ( PROT ALA 238 CA ) 0.39052 ( PROT ALA 238 CB ) 0.31241 ( PROT ALA 238 C ) 0.39052 ( PROT ALA 238 O ) 0.39052 ( PROT GLU 239 N ) 0.39052 ( PROT GLU 239 H ) 0.31241 ( PROT GLU 239 CA ) 0.39052 ( PROT GLU 239 CB ) 0.31241 ( PROT GLU 239 CG ) 0.31241 ( PROT GLU 239 CD ) 0.31241 ( PROT GLU 239 OE1 ) 0.31241 ( PROT GLU 239 OE2 ) 0.31241 ( PROT GLU 239 C ) 0.39052 ( PROT GLU 239 O ) 0.39052 ( PROT LYS 240 N ) 0.39052 ( PROT LYS 240 H ) 0.31241 ( PROT LYS 240 CA ) 0.39052 ( PROT LYS 240 CB ) 0.31241 ( PROT LYS 240 CG ) 0.31241 ( PROT LYS 240 CD ) 0.31241 ( PROT LYS 240 CE ) 0.31241 ( PROT LYS 240 NZ ) 0.31241 ( PROT LYS 240 HZ1 ) 0.31241 ( PROT LYS 240 HZ2 ) 0.31241 ( PROT LYS 240 HZ3 ) 0.31241 ( PROT LYS 240 C ) 0.39052 ( PROT LYS 240 O ) 0.39052 ( PROT GLN 241 N ) 0.39052 ( PROT GLN 241 H ) 0.31241 ( PROT GLN 241 CA ) 0.39052 ( PROT GLN 241 CB ) 0.31241 ( PROT GLN 241 CG ) 0.31241 ( PROT GLN 241 CD ) 0.31241 ( PROT GLN 241 OE1 ) 0.31241 ( PROT GLN 241 NE2 ) 0.31241 ( PROT GLN 241 HE21 ) 0.31241 ( PROT GLN 241 HE22 ) 0.31241 ( PROT GLN 241 C ) 0.39052 ( PROT GLN 241 O ) 0.39052 ( PROT MET 242 N ) 0.39052 ( PROT MET 242 H ) 0.31241 ( PROT MET 242 CA ) 0.39052 ( PROT MET 242 CB ) 0.31241 ( PROT MET 242 CG ) 0.31241 ( PROT MET 242 SD ) 0.31241 ( PROT MET 242 CE ) 0.31241 ( PROT MET 242 C ) 0.39052 ( PROT MET 242 O ) 0.39052 ( PROT LYS 243 N ) 0.39052 ( PROT LYS 243 H ) 0.31241 ( PROT LYS 243 CA ) 0.39052 ( PROT LYS 243 CB ) 0.31241 ( PROT LYS 243 CG ) 0.31241 ( PROT LYS 243 CD ) 0.31241 ( PROT LYS 243 CE ) 0.31241 ( PROT LYS 243 NZ ) 0.31241 ( PROT LYS 243 HZ1 ) 0.31241 ( PROT LYS 243 HZ2 ) 0.31241 ( PROT LYS 243 HZ3 ) 0.31241 ( PROT LYS 243 C ) 0.39052 ( PROT LYS 243 O ) 0.39052 ( PROT ASP 244 N ) 0.39052 ( PROT ASP 244 H ) 0.31241 ( PROT ASP 244 CA ) 0.39052 ( PROT ASP 244 CB ) 0.31241 ( PROT ASP 244 CG ) 0.31241 ( PROT ASP 244 OD1 ) 0.31241 ( PROT ASP 244 OD2 ) 0.31241 ( PROT ASP 244 C ) 0.39052 ( PROT ASP 244 O ) 0.39052 ( PROT LYS 245 N ) 0.39052 ( PROT LYS 245 H ) 0.31241 ( PROT LYS 245 CA ) 0.39052 ( PROT LYS 245 CB ) 0.31241 ( PROT LYS 245 CG ) 0.31241 ( PROT LYS 245 CD ) 0.31241 ( PROT LYS 245 CE ) 0.31241 ( PROT LYS 245 NZ ) 0.31241 ( PROT LYS 245 HZ1 ) 0.31241 ( PROT LYS 245 HZ2 ) 0.31241 ( PROT LYS 245 HZ3 ) 0.31241 ( PROT LYS 245 C ) 0.39052 ( PROT LYS 245 O ) 0.39052 ( PROT GLN 246 N ) 0.39052 ( PROT GLN 246 H ) 0.31241 ( PROT GLN 246 CA ) 0.39052 ( PROT GLN 246 CB ) 0.31241 ( PROT GLN 246 CG ) 0.31241 ( PROT GLN 246 CD ) 0.31241 ( PROT GLN 246 OE1 ) 0.31241 ( PROT GLN 246 NE2 ) 0.31241 ( PROT GLN 246 HE21 ) 0.31241 ( PROT GLN 246 HE22 ) 0.31241 ( PROT GLN 246 C ) 0.39052 ( PROT GLN 246 O ) 0.39052 ( PROT ASP 247 N ) 0.39052 ( PROT ASP 247 H ) 0.31241 ( PROT ASP 247 CA ) 0.39052 ( PROT ASP 247 CB ) 0.31241 ( PROT ASP 247 CG ) 0.31241 ( PROT ASP 247 OD1 ) 0.31241 ( PROT ASP 247 OD2 ) 0.31241 ( PROT ASP 247 C ) 0.39052 ( PROT ASP 247 O ) 0.39052 ( PROT GLU 248 N ) 0.39052 ( PROT GLU 248 H ) 0.31241 ( PROT GLU 248 CA ) 0.39052 ( PROT GLU 248 CB ) 0.31241 ( PROT GLU 248 CG ) 0.31241 ( PROT GLU 248 CD ) 0.31241 ( PROT GLU 248 OE1 ) 0.31241 ( PROT GLU 248 OE2 ) 0.31241 ( PROT GLU 248 C ) 0.39052 ( PROT GLU 248 O ) 0.39052 ( PROT GLU 249 N ) 0.39052 ( PROT GLU 249 H ) 0.31241 ( PROT GLU 249 CA ) 0.39052 ( PROT GLU 249 CB ) 0.31241 ( PROT GLU 249 CG ) 0.31241 ( PROT GLU 249 CD ) 0.31241 ( PROT GLU 249 OE1 ) 0.31241 ( PROT GLU 249 OE2 ) 0.31241 ( PROT GLU 249 C ) 0.39052 ( PROT GLU 249 OT1 ) 0.31241 ( PROT GLU 249 OT2 ) 0.31241 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35991 35.19896 108.53869 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00006 0.00006 0.00056 ROTATION MATRIX 1.000000 -0.000074 -0.000013 0.000074 1.000000 0.000030 0.000013 -0.000030 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 805.8733 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.575404 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.5754" Parameter: A <- "0.5754" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41657 35.26510 108.71531 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00448 0.00955 -0.00137 ROTATION MATRIX 1.000000 -0.000667 -0.000301 0.000666 1.000000 -0.000629 0.000302 0.000628 1.000000 AXIS OF ROTATION IS -0.651683 0.312677 -0.691044 ANGLE IS 0.06 TOTAL SQUARE DIFF IS 76.3892 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.553881 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.5754" RDCMND substituted energy or value "?RMS" to " 0.5539" Parameter: A <- "0.5754 0.5539" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *9000 0.5754 0.5539 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 427.60" Parameter: H <- "427.60" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3066.81653 427.60368 0.35607 ENER INTERN> 71.23525 330.02173 0.00000 259.08645 49.11564 ENER EXTERN> -2304.13330 -1472.14231 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3066.82" Parameter: B <- "-3066.82" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1472.14" Parameter: C <- "-1472.14" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2304.13" Parameter: C <- "-3776.27" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3776.27" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 71.24" Parameter: D <- "71.24" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 330.02" Parameter: D <- " 401.26" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 259.09" Parameter: D <- " 660.35" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 49.12" Parameter: D <- " 709.47" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 709.47" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 9000 ENER= -3066.82 GRMS= 0.36 ELEC= -1472.14 VDW= -2304.13 RDTITL> *EXTERNAL= -3776.27 INTERNAL= 709.47 USER= 0.00 HARM= 427.60 RDTITL> *BOND= 71.24 ANGL= 330.02 DIHE= 259.09 IMPR= 49.12 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 506260 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506603 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2788.62523 -278.19129 0.12698 0.02000 MINI INTERN> 71.23525 330.02173 0.00000 259.08645 49.11564 MINI EXTERN> -2304.13330 -1472.14231 0.00000 0.00000 0.00000 MINI CONSTR> 278.19129 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2702.95297 -85.67226 8.55870 0.00360 MINI INTERN> 145.90849 330.51905 0.00000 260.96694 53.07803 MINI EXTERN> -2302.90698 -1481.50733 0.00000 0.00000 0.00000 MINI CONSTR> 290.98882 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506620 ATOM PAIRS WERE FOUND FOR ATOM LIST 37147 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -2791.92171 88.96873 0.59779 0.00065 MINI INTERN> 68.13409 327.20884 0.00000 260.56346 50.25044 MINI EXTERN> -2305.37276 -1483.66385 0.00000 0.00000 0.00000 MINI CONSTR> 290.95807 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2792.41722 0.49552 0.47206 0.00028 MINI INTERN> 68.24978 327.28149 0.00000 260.58610 50.03253 MINI EXTERN> -2305.56151 -1483.97369 0.00000 0.00000 0.00000 MINI CONSTR> 290.96807 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506621 ATOM PAIRS WERE FOUND FOR ATOM LIST 37144 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -2792.88531 0.46809 0.08352 0.00012 MINI INTERN> 68.00772 327.08513 0.00000 260.53514 49.96164 MINI EXTERN> -2305.71551 -1483.72443 0.00000 0.00000 0.00000 MINI CONSTR> 290.96500 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2793.04938 0.16407 0.17014 0.00013 MINI INTERN> 68.12512 327.02373 0.00000 260.48228 49.85464 MINI EXTERN> -2305.86996 -1483.72776 0.00000 0.00000 0.00000 MINI CONSTR> 291.06256 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506633 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -2793.18993 0.14055 0.17781 0.00013 MINI INTERN> 68.20474 327.01565 0.00000 260.43292 49.78303 MINI EXTERN> -2305.98259 -1483.84564 0.00000 0.00000 0.00000 MINI CONSTR> 291.20195 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2793.30260 0.11267 0.20903 0.00013 MINI INTERN> 68.39664 326.85608 0.00000 260.39917 49.74122 MINI EXTERN> -2306.05165 -1483.99916 0.00000 0.00000 0.00000 MINI CONSTR> 291.35509 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506635 ATOM PAIRS WERE FOUND FOR ATOM LIST 37140 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -2793.41261 0.11001 0.19477 0.00014 MINI INTERN> 68.25515 327.05511 0.00000 260.34327 49.68919 MINI EXTERN> -2306.14826 -1484.12571 0.00000 0.00000 0.00000 MINI CONSTR> 291.51864 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2793.54971 0.13710 0.06269 0.00006 MINI INTERN> 68.21732 327.09348 0.00000 260.32324 49.67003 MINI EXTERN> -2306.17905 -1484.34331 0.00000 0.00000 0.00000 MINI CONSTR> 291.66858 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506620 ATOM PAIRS WERE FOUND FOR ATOM LIST 37143 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -2793.59739 0.04768 0.20984 0.00015 MINI INTERN> 68.37006 326.98807 0.00000 260.26834 49.64541 MINI EXTERN> -2306.27305 -1484.45049 0.00000 0.00000 0.00000 MINI CONSTR> 291.85427 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2793.73882 0.14144 0.07403 0.00006 MINI INTERN> 68.23916 327.12682 0.00000 260.24271 49.62495 MINI EXTERN> -2306.31018 -1484.69235 0.00000 0.00000 0.00000 MINI CONSTR> 292.03006 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506614 ATOM PAIRS WERE FOUND FOR ATOM LIST 37143 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -2793.81437 0.07555 0.05578 0.00007 MINI INTERN> 68.26807 327.11492 0.00000 260.21080 49.61296 MINI EXTERN> -2306.36373 -1484.83576 0.00000 0.00000 0.00000 MINI CONSTR> 292.17837 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2793.90195 0.08758 0.08744 0.00007 MINI INTERN> 68.25813 327.15137 0.00000 260.17363 49.59589 MINI EXTERN> -2306.42274 -1485.04057 0.00000 0.00000 0.00000 MINI CONSTR> 292.38235 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506620 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -2793.98129 0.07935 0.07225 0.00007 MINI INTERN> 68.28309 327.14403 0.00000 260.14177 49.58678 MINI EXTERN> -2306.47672 -1485.21361 0.00000 0.00000 0.00000 MINI CONSTR> 292.55337 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2794.06199 0.08069 0.07609 0.00007 MINI INTERN> 68.29044 327.15581 0.00000 260.10822 49.57854 MINI EXTERN> -2306.53302 -1485.40558 0.00000 0.00000 0.00000 MINI CONSTR> 292.74360 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506625 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -2794.13890 0.07692 0.08265 0.00008 MINI INTERN> 68.28575 327.16924 0.00000 260.07748 49.56720 MINI EXTERN> -2306.58501 -1485.58657 0.00000 0.00000 0.00000 MINI CONSTR> 292.93301 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2794.21596 0.07706 0.08862 0.00008 MINI INTERN> 68.32184 327.15334 0.00000 260.04803 49.56295 MINI EXTERN> -2306.63693 -1485.79064 0.00000 0.00000 0.00000 MINI CONSTR> 293.12545 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506635 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -2794.28154 0.06558 0.11630 0.00008 MINI INTERN> 68.28455 327.18951 0.00000 260.01972 49.55257 MINI EXTERN> -2306.68402 -1485.95802 0.00000 0.00000 0.00000 MINI CONSTR> 293.31415 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2794.34904 0.06751 0.14206 0.00009 MINI INTERN> 68.35506 327.17421 0.00000 259.99434 49.55000 MINI EXTERN> -2306.73751 -1486.19055 0.00000 0.00000 0.00000 MINI CONSTR> 293.50541 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506641 ATOM PAIRS WERE FOUND FOR ATOM LIST 37149 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -2794.41016 0.06112 0.15769 0.00009 MINI INTERN> 68.38444 327.16182 0.00000 259.97038 49.54586 MINI EXTERN> -2306.78346 -1486.36849 0.00000 0.00000 0.00000 MINI CONSTR> 293.67930 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -2794.47354 0.06337 0.15301 0.00009 MINI INTERN> 68.39830 327.14792 0.00000 259.94797 49.54181 MINI EXTERN> -2306.82618 -1486.52641 0.00000 0.00000 0.00000 MINI CONSTR> 293.84305 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506649 ATOM PAIRS WERE FOUND FOR ATOM LIST 37149 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -2794.53716 0.06363 0.15599 0.00010 MINI INTERN> 68.40677 327.14132 0.00000 259.92506 49.53774 MINI EXTERN> -2306.86998 -1486.69750 0.00000 0.00000 0.00000 MINI CONSTR> 294.01943 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -2794.61953 0.08237 0.04946 0.00004 MINI INTERN> 68.35698 327.11700 0.00000 259.90046 49.53057 MINI EXTERN> -2306.91361 -1486.78613 0.00000 0.00000 0.00000 MINI CONSTR> 294.17520 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506661 ATOM PAIRS WERE FOUND FOR ATOM LIST 37148 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -2794.65580 0.03626 0.16712 0.00010 MINI INTERN> 68.41489 327.13437 0.00000 259.88244 49.53025 MINI EXTERN> -2306.95257 -1487.02958 0.00000 0.00000 0.00000 MINI CONSTR> 294.36440 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -2794.72074 0.06494 0.15768 0.00011 MINI INTERN> 68.32512 327.15926 0.00000 259.85725 49.51936 MINI EXTERN> -2306.99272 -1487.13646 0.00000 0.00000 0.00000 MINI CONSTR> 294.54745 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506656 ATOM PAIRS WERE FOUND FOR ATOM LIST 37147 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -2794.80796 0.08722 0.05073 0.00005 MINI INTERN> 68.35634 327.11010 0.00000 259.83691 49.52015 MINI EXTERN> -2307.04317 -1487.29807 0.00000 0.00000 0.00000 MINI CONSTR> 294.70977 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -2794.83768 0.02972 0.16895 0.00012 MINI INTERN> 68.40135 327.13082 0.00000 259.82066 49.51637 MINI EXTERN> -2307.08128 -1487.52501 0.00000 0.00000 0.00000 MINI CONSTR> 294.89942 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506672 ATOM PAIRS WERE FOUND FOR ATOM LIST 37147 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -2794.93140 0.09372 0.05571 0.00005 MINI INTERN> 68.35821 327.10057 0.00000 259.79657 49.51434 MINI EXTERN> -2307.13008 -1487.64318 0.00000 0.00000 0.00000 MINI CONSTR> 295.07217 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -2794.95191 0.02051 0.18106 0.00012 MINI INTERN> 68.33198 327.15101 0.00000 259.77843 49.50553 MINI EXTERN> -2307.16224 -1487.81143 0.00000 0.00000 0.00000 MINI CONSTR> 295.25480 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506673 ATOM PAIRS WERE FOUND FOR ATOM LIST 37150 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -2795.04931 0.09739 0.06462 0.00005 MINI INTERN> 68.34767 327.09556 0.00000 259.75812 49.50845 MINI EXTERN> -2307.21442 -1487.97268 0.00000 0.00000 0.00000 MINI CONSTR> 295.42800 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -2795.10051 0.05121 0.04674 0.00006 MINI INTERN> 68.34620 327.09437 0.00000 259.74392 49.50666 MINI EXTERN> -2307.24740 -1488.11877 0.00000 0.00000 0.00000 MINI CONSTR> 295.57451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506677 ATOM PAIRS WERE FOUND FOR ATOM LIST 37148 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -2795.15850 0.05799 0.04657 0.00006 MINI INTERN> 68.34036 327.08961 0.00000 259.72591 49.50422 MINI EXTERN> -2307.28837 -1488.28125 0.00000 0.00000 0.00000 MINI CONSTR> 295.75102 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -2795.21602 0.05752 0.07935 0.00006 MINI INTERN> 68.35379 327.07811 0.00000 259.70615 49.50262 MINI EXTERN> -2307.33672 -1488.46498 0.00000 0.00000 0.00000 MINI CONSTR> 295.94501 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506678 ATOM PAIRS WERE FOUND FOR ATOM LIST 37146 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -2795.27269 0.05667 0.06255 0.00006 MINI INTERN> 68.32967 327.07798 0.00000 259.68972 49.49973 MINI EXTERN> -2307.37225 -1488.60768 0.00000 0.00000 0.00000 MINI CONSTR> 296.11014 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -2795.32404 0.05135 0.07223 0.00006 MINI INTERN> 68.32544 327.07336 0.00000 259.67346 49.49796 MINI EXTERN> -2307.41098 -1488.75912 0.00000 0.00000 0.00000 MINI CONSTR> 296.27584 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506687 ATOM PAIRS WERE FOUND FOR ATOM LIST 37148 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -2795.37142 0.04738 0.09444 0.00007 MINI INTERN> 68.34173 327.06644 0.00000 259.65785 49.49702 MINI EXTERN> -2307.45232 -1488.92364 0.00000 0.00000 0.00000 MINI CONSTR> 296.44150 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -2795.43194 0.06052 0.06052 0.00007 MINI INTERN> 68.32381 327.06155 0.00000 259.64250 49.49431 MINI EXTERN> -2307.48861 -1489.07565 0.00000 0.00000 0.00000 MINI CONSTR> 296.61015 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506693 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -2795.47760 0.04565 0.10339 0.00007 MINI INTERN> 68.35043 327.05523 0.00000 259.62625 49.49343 MINI EXTERN> -2307.53433 -1489.25481 0.00000 0.00000 0.00000 MINI CONSTR> 296.78621 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -2795.52481 0.04721 0.11914 0.00007 MINI INTERN> 68.31217 327.04614 0.00000 259.60945 49.49127 MINI EXTERN> -2307.56746 -1489.36696 0.00000 0.00000 0.00000 MINI CONSTR> 296.95059 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506698 ATOM PAIRS WERE FOUND FOR ATOM LIST 37143 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -2795.57423 0.04942 0.11002 0.00008 MINI INTERN> 68.34478 327.04719 0.00000 259.59735 49.49036 MINI EXTERN> -2307.60798 -1489.54941 0.00000 0.00000 0.00000 MINI CONSTR> 297.10348 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -2795.61840 0.04417 0.13135 0.00008 MINI INTERN> 68.30431 327.03626 0.00000 259.58068 49.48841 MINI EXTERN> -2307.64062 -1489.65432 0.00000 0.00000 0.00000 MINI CONSTR> 297.26687 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506700 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -2795.66740 0.04900 0.11659 0.00008 MINI INTERN> 68.32222 327.03573 0.00000 259.56861 49.48757 MINI EXTERN> -2307.67832 -1489.81828 0.00000 0.00000 0.00000 MINI CONSTR> 297.41507 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -2795.71737 0.04997 0.13359 0.00009 MINI INTERN> 68.33852 327.02676 0.00000 259.55262 49.48604 MINI EXTERN> -2307.72370 -1489.99662 0.00000 0.00000 0.00000 MINI CONSTR> 297.59902 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506696 ATOM PAIRS WERE FOUND FOR ATOM LIST 37144 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -2795.76503 0.04766 0.12719 0.00009 MINI INTERN> 68.31272 327.02184 0.00000 259.53882 49.48429 MINI EXTERN> -2307.75542 -1490.11608 0.00000 0.00000 0.00000 MINI CONSTR> 297.74882 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -2795.82968 0.06465 0.04287 0.00004 MINI INTERN> 68.29001 327.03111 0.00000 259.52843 49.48028 MINI EXTERN> -2307.78454 -1490.27403 0.00000 0.00000 0.00000 MINI CONSTR> 297.89905 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506694 ATOM PAIRS WERE FOUND FOR ATOM LIST 37140 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -2795.85311 0.02343 0.14215 0.00010 MINI INTERN> 68.34798 327.01453 0.00000 259.51387 49.48212 MINI EXTERN> -2307.83217 -1490.43767 0.00000 0.00000 0.00000 MINI CONSTR> 298.05823 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -2795.88921 0.03610 0.17327 0.00010 MINI INTERN> 68.25668 327.01016 0.00000 259.49761 49.47831 MINI EXTERN> -2307.85263 -1490.48721 0.00000 0.00000 0.00000 MINI CONSTR> 298.20786 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506692 ATOM PAIRS WERE FOUND FOR ATOM LIST 37137 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -2795.96165 0.07244 0.04830 0.00004 MINI INTERN> 68.28088 327.01753 0.00000 259.49051 49.47605 MINI EXTERN> -2307.88762 -1490.68435 0.00000 0.00000 0.00000 MINI CONSTR> 298.34534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -2795.97451 0.01286 0.16253 0.00011 MINI INTERN> 68.27105 326.99855 0.00000 259.47349 49.47781 MINI EXTERN> -2307.92329 -1490.76529 0.00000 0.00000 0.00000 MINI CONSTR> 298.49317 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506692 ATOM PAIRS WERE FOUND FOR ATOM LIST 37139 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -2796.04677 0.07225 0.05362 0.00005 MINI INTERN> 68.27059 327.00842 0.00000 259.46581 49.47327 MINI EXTERN> -2307.95455 -1490.94815 0.00000 0.00000 0.00000 MINI CONSTR> 298.63785 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -2796.08628 0.03951 0.03856 0.00005 MINI INTERN> 68.27126 327.00127 0.00000 259.45476 49.47284 MINI EXTERN> -2307.98616 -1491.06675 0.00000 0.00000 0.00000 MINI CONSTR> 298.76649 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506698 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -2796.13151 0.04523 0.06279 0.00005 MINI INTERN> 68.26329 327.00014 0.00000 259.44119 49.47053 MINI EXTERN> -2308.02265 -1491.21851 0.00000 0.00000 0.00000 MINI CONSTR> 298.93449 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -2796.17082 0.03931 0.03731 0.00005 MINI INTERN> 68.26158 326.99147 0.00000 259.43035 49.47050 MINI EXTERN> -2308.05335 -1491.32929 0.00000 0.00000 0.00000 MINI CONSTR> 299.05792 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506695 ATOM PAIRS WERE FOUND FOR ATOM LIST 37138 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -2796.21753 0.04671 0.07208 0.00005 MINI INTERN> 68.24581 326.99066 0.00000 259.41559 49.46783 MINI EXTERN> -2308.09156 -1491.48461 0.00000 0.00000 0.00000 MINI CONSTR> 299.23876 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -2796.25758 0.04005 0.05894 0.00006 MINI INTERN> 68.25181 326.98567 0.00000 259.40500 49.46717 MINI EXTERN> -2308.12385 -1491.61416 0.00000 0.00000 0.00000 MINI CONSTR> 299.37078 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506700 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -2796.29978 0.04221 0.05548 0.00006 MINI INTERN> 68.24100 326.97899 0.00000 259.39256 49.46618 MINI EXTERN> -2308.15699 -1491.73832 0.00000 0.00000 0.00000 MINI CONSTR> 299.51680 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -2796.33491 0.03513 0.08759 0.00006 MINI INTERN> 68.25712 326.98204 0.00000 259.38190 49.46448 MINI EXTERN> -2308.19151 -1491.89146 0.00000 0.00000 0.00000 MINI CONSTR> 299.66252 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506701 ATOM PAIRS WERE FOUND FOR ATOM LIST 37141 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -2796.37214 0.03722 0.09078 0.00006 MINI INTERN> 68.23115 326.97411 0.00000 259.36989 49.46303 MINI EXTERN> -2308.21943 -1491.98875 0.00000 0.00000 0.00000 MINI CONSTR> 299.79786 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -2796.40848 0.03634 0.10067 0.00006 MINI INTERN> 68.25783 326.97507 0.00000 259.36002 49.46224 MINI EXTERN> -2308.25494 -1492.14321 0.00000 0.00000 0.00000 MINI CONSTR> 299.93451 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506701 ATOM PAIRS WERE FOUND FOR ATOM LIST 37142 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -2796.44442 0.03594 0.10076 0.00007 MINI INTERN> 68.24634 326.97030 0.00000 259.34921 49.46081 MINI EXTERN> -2308.28371 -1492.25219 0.00000 0.00000 0.00000 MINI CONSTR> 300.06482 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -2796.48012 0.03570 0.10689 0.00007 MINI INTERN> 68.21776 326.96157 0.00000 259.33715 49.45945 MINI EXTERN> -2308.31106 -1492.34345 0.00000 0.00000 0.00000 MINI CONSTR> 300.19846 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506695 ATOM PAIRS WERE FOUND FOR ATOM LIST 37148 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -2796.51626 0.03615 0.10445 0.00007 MINI INTERN> 68.24817 326.96271 0.00000 259.32830 49.45900 MINI EXTERN> -2308.34535 -1492.49410 0.00000 0.00000 0.00000 MINI CONSTR> 300.32502 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -2796.55124 0.03498 0.10939 0.00007 MINI INTERN> 68.20207 326.95002 0.00000 259.31564 49.45771 MINI EXTERN> -2308.36986 -1492.56153 0.00000 0.00000 0.00000 MINI CONSTR> 300.45471 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506695 ATOM PAIRS WERE FOUND FOR ATOM LIST 37149 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -2796.58687 0.03562 0.10407 0.00008 MINI INTERN> 68.21941 326.95157 0.00000 259.30658 49.45641 MINI EXTERN> -2308.40176 -1492.70190 0.00000 0.00000 0.00000 MINI CONSTR> 300.58283 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -2796.63476 0.04789 0.03547 0.00003 MINI INTERN> 68.21643 326.93532 0.00000 259.29469 49.45860 MINI EXTERN> -2308.43637 -1492.81135 0.00000 0.00000 0.00000 MINI CONSTR> 300.70792 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506694 ATOM PAIRS WERE FOUND FOR ATOM LIST 37152 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -2796.65309 0.01833 0.12898 0.00008 MINI INTERN> 68.18745 326.93881 0.00000 259.28368 49.45446 MINI EXTERN> -2308.45897 -1492.90521 0.00000 0.00000 0.00000 MINI CONSTR> 300.84668 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -2796.68473 0.03164 0.13743 0.00009 MINI INTERN> 68.25457 326.94733 0.00000 259.27671 49.45419 MINI EXTERN> -2308.49714 -1493.09241 0.00000 0.00000 0.00000 MINI CONSTR> 300.97203 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506691 ATOM PAIRS WERE FOUND FOR ATOM LIST 37155 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -2796.71898 0.03425 0.13172 0.00009 MINI INTERN> 68.19540 326.93633 0.00000 259.26449 49.45190 MINI EXTERN> -2308.51808 -1493.14688 0.00000 0.00000 0.00000 MINI CONSTR> 301.09788 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -2796.77288 0.05390 0.04234 0.00004 MINI INTERN> 68.20383 326.91814 0.00000 259.25305 49.45545 MINI EXTERN> -2308.55508 -1493.26655 0.00000 0.00000 0.00000 MINI CONSTR> 301.21828 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506693 ATOM PAIRS WERE FOUND FOR ATOM LIST 37154 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -2796.78200 0.00911 0.14367 0.00010 MINI INTERN> 68.17927 326.92650 0.00000 259.24395 49.45011 MINI EXTERN> -2308.57355 -1493.35209 0.00000 0.00000 0.00000 MINI CONSTR> 301.34382 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -2796.83793 0.05593 0.04855 0.00004 MINI INTERN> 68.19483 326.90929 0.00000 259.23293 49.45403 MINI EXTERN> -2308.61154 -1493.48035 0.00000 0.00000 0.00000 MINI CONSTR> 301.46287 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506693 ATOM PAIRS WERE FOUND FOR ATOM LIST 37157 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -2796.86777 0.02985 0.03482 0.00004 MINI INTERN> 68.19240 326.90922 0.00000 259.22497 49.45270 MINI EXTERN> -2308.63538 -1493.58021 0.00000 0.00000 0.00000 MINI CONSTR> 301.56852 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -2796.90090 0.03312 0.05767 0.00004 MINI INTERN> 68.19342 326.90157 0.00000 259.21339 49.45282 MINI EXTERN> -2308.66805 -1493.69761 0.00000 0.00000 0.00000 MINI CONSTR> 301.70356 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506702 ATOM PAIRS WERE FOUND FOR ATOM LIST 37157 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -2796.93100 0.03010 0.03395 0.00005 MINI INTERN> 68.18067 326.90144 0.00000 259.20559 49.45102 MINI EXTERN> -2308.68939 -1493.78589 0.00000 0.00000 0.00000 MINI CONSTR> 301.80557 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -2796.96265 0.03165 0.06747 0.00005 MINI INTERN> 68.17904 326.89202 0.00000 259.19349 49.45139 MINI EXTERN> -2308.72218 -1493.89862 0.00000 0.00000 0.00000 MINI CONSTR> 301.94222 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506707 ATOM PAIRS WERE FOUND FOR ATOM LIST 37157 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -2796.99423 0.03158 0.05209 0.00005 MINI INTERN> 68.18229 326.89211 0.00000 259.18528 49.45036 MINI EXTERN> -2308.74822 -1494.00870 0.00000 0.00000 0.00000 MINI CONSTR> 302.05266 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -2797.02557 0.03134 0.05542 0.00005 MINI INTERN> 68.17024 326.88681 0.00000 259.17508 49.44951 MINI EXTERN> -2308.77491 -1494.10567 0.00000 0.00000 0.00000 MINI CONSTR> 302.17336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506703 ATOM PAIRS WERE FOUND FOR ATOM LIST 37159 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -2797.05242 0.02685 0.07550 0.00005 MINI INTERN> 68.18392 326.88345 0.00000 259.16577 49.44970 MINI EXTERN> -2308.80427 -1494.22063 0.00000 0.00000 0.00000 MINI CONSTR> 302.28965 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -2797.08159 0.02917 0.08731 0.00005 MINI INTERN> 68.15676 326.87583 0.00000 259.15507 49.44846 MINI EXTERN> -2308.82815 -1494.29823 0.00000 0.00000 0.00000 MINI CONSTR> 302.40867 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506701 ATOM PAIRS WERE FOUND FOR ATOM LIST 37160 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -2797.10904 0.02745 0.09149 0.00006 MINI INTERN> 68.15539 326.87240 0.00000 259.14607 49.44811 MINI EXTERN> -2308.85362 -1494.39568 0.00000 0.00000 0.00000 MINI CONSTR> 302.51829 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -2797.13828 0.02924 0.08354 0.00006 MINI INTERN> 68.17790 326.87395 0.00000 259.13855 49.44790 MINI EXTERN> -2308.88189 -1494.52025 0.00000 0.00000 0.00000 MINI CONSTR> 302.62557 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506708 ATOM PAIRS WERE FOUND FOR ATOM LIST 37152 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -2797.16434 0.02606 0.10334 0.00006 MINI INTERN> 68.14617 326.86480 0.00000 259.12762 49.44686 MINI EXTERN> -2308.90441 -1494.58752 0.00000 0.00000 0.00000 MINI CONSTR> 302.74214 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -2797.19295 0.02861 0.09260 0.00006 MINI INTERN> 68.15032 326.86348 0.00000 259.11969 49.44652 MINI EXTERN> -2308.92911 -1494.68835 0.00000 0.00000 0.00000 MINI CONSTR> 302.84450 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506709 ATOM PAIRS WERE FOUND FOR ATOM LIST 37150 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -2797.22013 0.02718 0.10066 0.00007 MINI INTERN> 68.18802 326.86999 0.00000 259.11301 49.44569 MINI EXTERN> -2308.95917 -1494.83227 0.00000 0.00000 0.00000 MINI CONSTR> 302.95460 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -2797.25564 0.03551 0.03195 0.00003 MINI INTERN> 68.14407 326.86914 0.00000 259.10561 49.44218 MINI EXTERN> -2308.97465 -1494.89178 0.00000 0.00000 0.00000 MINI CONSTR> 303.04978 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506712 ATOM PAIRS WERE FOUND FOR ATOM LIST 37149 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -2797.27157 0.01593 0.10802 0.00007 MINI INTERN> 68.13392 326.85349 0.00000 259.09324 49.44472 MINI EXTERN> -2309.00106 -1494.96100 0.00000 0.00000 0.00000 MINI CONSTR> 303.16511 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -2797.29574 0.02416 0.12213 0.00007 MINI INTERN> 68.19154 326.86410 0.00000 259.08780 49.44395 MINI EXTERN> -2309.03255 -1495.12173 0.00000 0.00000 0.00000 MINI CONSTR> 303.27116 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506722 ATOM PAIRS WERE FOUND FOR ATOM LIST 37151 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -2797.32360 0.02786 0.11402 0.00008 MINI INTERN> 68.16848 326.85464 0.00000 259.07755 49.44438 MINI EXTERN> -2309.05511 -1495.19155 0.00000 0.00000 0.00000 MINI CONSTR> 303.37800 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -2797.34668 0.02308 0.13284 0.00008 MINI INTERN> 68.11189 326.84346 0.00000 259.06678 49.44228 MINI EXTERN> -2309.07137 -1495.22470 0.00000 0.00000 0.00000 MINI CONSTR> 303.48498 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506720 ATOM PAIRS WERE FOUND FOR ATOM LIST 37152 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -2797.39132 0.04464 0.03613 0.00003 MINI INTERN> 68.12592 326.85522 0.00000 259.06253 49.43843 MINI EXTERN> -2309.09641 -1495.36182 0.00000 0.00000 0.00000 MINI CONSTR> 303.58480 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -2797.41557 0.02425 0.03135 0.00004 MINI INTERN> 68.12625 326.85223 0.00000 259.05487 49.43819 MINI EXTERN> -2309.11865 -1495.44760 0.00000 0.00000 0.00000 MINI CONSTR> 303.67914 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506720 ATOM PAIRS WERE FOUND FOR ATOM LIST 37152 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -2797.44134 0.02577 0.03183 0.00004 MINI INTERN> 68.12159 326.84934 0.00000 259.04656 49.43746 MINI EXTERN> -2309.14182 -1495.53628 0.00000 0.00000 0.00000 MINI CONSTR> 303.78180 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -2797.46757 0.02623 0.03060 0.00004 MINI INTERN> 68.12001 326.84665 0.00000 259.03818 49.43694 MINI EXTERN> -2309.16581 -1495.62946 0.00000 0.00000 0.00000 MINI CONSTR> 303.88593 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506727 ATOM PAIRS WERE FOUND FOR ATOM LIST 37150 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -2797.49515 0.02758 0.05073 0.00004 MINI INTERN> 68.11202 326.84591 0.00000 259.02895 49.43505 MINI EXTERN> -2309.19147 -1495.73105 0.00000 0.00000 0.00000 MINI CONSTR> 304.00544 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -2797.52035 0.02520 0.04251 0.00004 MINI INTERN> 68.11748 326.84379 0.00000 259.02133 49.43496 MINI EXTERN> -2309.21499 -1495.82500 0.00000 0.00000 0.00000 MINI CONSTR> 304.10209 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506725 ATOM PAIRS WERE FOUND FOR ATOM LIST 37150 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -2797.54472 0.02438 0.04506 0.00004 MINI INTERN> 68.11109 326.84098 0.00000 259.01328 49.43407 MINI EXTERN> -2309.23702 -1495.90873 0.00000 0.00000 0.00000 MINI CONSTR> 304.20161 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -2797.57096 0.02624 0.04158 0.00004 MINI INTERN> 68.10274 326.83700 0.00000 259.00457 49.43360 MINI EXTERN> -2309.26009 -1495.99439 0.00000 0.00000 0.00000 MINI CONSTR> 304.30561 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506726 ATOM PAIRS WERE FOUND FOR ATOM LIST 37146 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -2797.59531 0.02434 0.05107 0.00005 MINI INTERN> 68.10670 326.83703 0.00000 258.99683 49.43251 MINI EXTERN> -2309.28413 -1496.09338 0.00000 0.00000 0.00000 MINI CONSTR> 304.40914 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -2797.61744 0.02213 0.06879 0.00005 MINI INTERN> 68.09597 326.83490 0.00000 258.98864 49.43111 MINI EXTERN> -2309.30541 -1496.17329 0.00000 0.00000 0.00000 MINI CONSTR> 304.51065 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506743 ATOM PAIRS WERE FOUND FOR ATOM LIST 37145 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -2797.64063 0.02319 0.07654 0.00005 MINI INTERN> 68.11571 326.83673 0.00000 258.98165 49.43073 MINI EXTERN> -2309.33081 -1496.28446 0.00000 0.00000 0.00000 MINI CONSTR> 304.60982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -2797.64063 0.02319 0.07654 0.00006 STPD INTERN> 68.11571 326.83673 0.00000 258.98165 49.43073 STPD EXTERN> -2309.33081 -1496.28446 0.00000 0.00000 0.00000 STPD CONSTR> 304.60982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 506743 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 506743 ATOM PAIRS WERE FOUND FOR ATOM LIST 37145 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2797.64063 0.02319 0.07654 0.00000 MINI INTERN> 68.11571 326.83673 0.00000 258.98165 49.43073 MINI EXTERN> -2309.33081 -1496.28446 0.00000 0.00000 0.00000 MINI CONSTR> 304.60982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2799.97730 2.33667 0.12023 0.28145 MINI INTERN> 67.94040 326.17634 0.00000 257.80307 49.45204 MINI EXTERN> -2313.69465 -1510.52289 0.00000 0.00000 0.00000 MINI CONSTR> 322.86839 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -2800.10492 0.12762 0.07866 0.01782 MINI INTERN> 67.69803 326.59168 0.00000 257.71283 49.33981 MINI EXTERN> -2313.28032 -1512.03664 0.00000 0.00000 0.00000 MINI CONSTR> 323.86969 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2800.59511 0.49019 0.20032 0.16860 MINI INTERN> 67.19214 326.49079 0.00000 257.25998 49.07879 MINI EXTERN> -2312.25621 -1514.91872 0.00000 0.00000 0.00000 MINI CONSTR> 326.55813 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -2801.17157 0.57646 0.12837 0.08719 MINI INTERN> 67.04913 326.05006 0.00000 256.45221 48.87846 MINI EXTERN> -2313.20736 -1516.39431 0.00000 0.00000 0.00000 MINI CONSTR> 330.00023 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2801.41463 0.24306 0.09815 0.06777 MINI INTERN> 67.32726 326.54140 0.00000 256.21742 49.08394 MINI EXTERN> -2314.80829 -1517.26528 0.00000 0.00000 0.00000 MINI CONSTR> 331.48892 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -2801.61373 0.19909 0.09649 0.06021 MINI INTERN> 67.58380 326.51164 0.00000 256.11871 49.36886 MINI EXTERN> -2316.01764 -1517.83649 0.00000 0.00000 0.00000 MINI CONSTR> 332.65740 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2801.79542 0.18169 0.09879 0.04697 MINI INTERN> 67.43096 326.82403 0.00000 256.18578 49.37316 MINI EXTERN> -2316.49809 -1518.71672 0.00000 0.00000 0.00000 MINI CONSTR> 333.60545 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -2801.97261 0.17719 0.09276 0.04936 MINI INTERN> 67.26751 326.53069 0.00000 256.58625 49.13275 MINI EXTERN> -2316.83462 -1519.06769 0.00000 0.00000 0.00000 MINI CONSTR> 334.41250 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2802.14255 0.16994 0.09368 0.06251 MINI INTERN> 67.19570 326.74468 0.00000 256.87827 49.10501 MINI EXTERN> -2317.12991 -1520.02708 0.00000 0.00000 0.00000 MINI CONSTR> 335.09078 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2802.33217 0.18962 0.09842 0.06467 MINI INTERN> 67.21528 326.71307 0.00000 257.20728 49.14807 MINI EXTERN> -2317.28526 -1521.12008 0.00000 0.00000 0.00000 MINI CONSTR> 335.78947 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2802.52562 0.19345 0.10559 0.08105 MINI INTERN> 67.15778 326.82612 0.00000 257.32531 49.19783 MINI EXTERN> -2317.32896 -1522.08882 0.00000 0.00000 0.00000 MINI CONSTR> 336.38513 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -2802.73650 0.21088 0.10065 0.07929 MINI INTERN> 67.32415 326.76574 0.00000 257.38957 49.22546 MINI EXTERN> -2317.20809 -1523.08484 0.00000 0.00000 0.00000 MINI CONSTR> 336.85152 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2802.92689 0.19039 0.09320 0.07769 MINI INTERN> 67.17935 326.78131 0.00000 257.46422 49.15630 MINI EXTERN> -2317.00159 -1523.60156 0.00000 0.00000 0.00000 MINI CONSTR> 337.09506 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -2803.07691 0.15002 0.08645 0.06245 MINI INTERN> 67.36404 326.51797 0.00000 257.67992 49.11995 MINI EXTERN> -2317.21828 -1523.66898 0.00000 0.00000 0.00000 MINI CONSTR> 337.12847 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2803.22085 0.14394 0.08544 0.06089 MINI INTERN> 67.32576 326.46762 0.00000 257.96000 49.07937 MINI EXTERN> -2317.21407 -1523.82427 0.00000 0.00000 0.00000 MINI CONSTR> 336.98474 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -2803.36208 0.14123 0.08944 0.06323 MINI INTERN> 67.37799 326.54261 0.00000 258.08158 49.10196 MINI EXTERN> -2317.10150 -1524.11204 0.00000 0.00000 0.00000 MINI CONSTR> 336.74731 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2803.50196 0.13988 0.08447 0.06420 MINI INTERN> 67.31349 326.95212 0.00000 258.06623 49.14826 MINI EXTERN> -2317.00263 -1524.46415 0.00000 0.00000 0.00000 MINI CONSTR> 336.48472 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -2803.61870 0.11674 0.08211 0.05133 MINI INTERN> 67.42473 327.12488 0.00000 257.95458 49.21268 MINI EXTERN> -2316.99891 -1524.59312 0.00000 0.00000 0.00000 MINI CONSTR> 336.25645 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2803.72328 0.10459 0.07049 0.04972 MINI INTERN> 67.37955 327.42676 0.00000 257.84228 49.20431 MINI EXTERN> -2317.29898 -1524.32156 0.00000 0.00000 0.00000 MINI CONSTR> 336.04435 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2803.81488 0.09160 0.07176 0.04610 MINI INTERN> 67.39554 327.38186 0.00000 257.81773 49.24332 MINI EXTERN> -2317.49400 -1523.98342 0.00000 0.00000 0.00000 MINI CONSTR> 335.82409 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -2803.81488 0.09160 0.07176 0.02000 CONJ INTERN> 67.39554 327.38186 0.00000 257.81773 49.24332 CONJ EXTERN> -2317.49400 -1523.98342 0.00000 0.00000 0.00000 CONJ CONSTR> 335.82409 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "9600" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.20307 ( PROT GLY 1 HT2 ) 0.20307 ( PROT GLY 1 N ) 0.25384 ( PROT GLY 1 HT3 ) 0.20307 ( PROT GLY 1 CA ) 0.25384 ( PROT GLY 1 C ) 0.25384 ( PROT GLY 1 O ) 0.25384 ( PROT SER 2 N ) 0.25384 ( PROT SER 2 H ) 0.20307 ( PROT SER 2 CA ) 0.25384 ( PROT SER 2 CB ) 0.20307 ( PROT SER 2 OG ) 0.20307 ( PROT SER 2 HG ) 0.20307 ( PROT SER 2 C ) 0.25384 ( PROT SER 2 O ) 0.25384 ( PROT GLU 3 N ) 0.25384 ( PROT GLU 3 H ) 0.20307 ( PROT GLU 3 CA ) 0.25384 ( PROT GLU 3 CB ) 0.20307 ( PROT GLU 3 CG ) 0.20307 ( PROT GLU 3 CD ) 0.20307 ( PROT GLU 3 OE1 ) 0.20307 ( PROT GLU 3 OE2 ) 0.20307 ( PROT GLU 3 C ) 0.25384 ( PROT GLU 3 O ) 0.25384 ( PROT PRO 4 N ) 0.25384 ( PROT PRO 4 CD ) 0.20307 ( PROT PRO 4 CA ) 0.25384 ( PROT PRO 4 CB ) 0.20307 ( PROT PRO 4 CG ) 0.20307 ( PROT PRO 4 C ) 0.25384 ( PROT PRO 4 O ) 0.25384 ( PROT ALA 5 N ) 0.25384 ( PROT ALA 5 H ) 0.20307 ( PROT ALA 5 CA ) 0.25384 ( PROT ALA 5 CB ) 0.20307 ( PROT ALA 5 C ) 0.25384 ( PROT ALA 5 O ) 0.25384 ( PROT VAL 6 N ) 0.25384 ( PROT VAL 6 H ) 0.20307 ( PROT VAL 6 CA ) 0.25384 ( PROT VAL 6 CB ) 0.20307 ( PROT VAL 6 CG1 ) 0.20307 ( PROT VAL 6 CG2 ) 0.20307 ( PROT VAL 6 C ) 0.25384 ( PROT VAL 6 O ) 0.25384 ( PROT TYR 7 N ) 0.25384 ( PROT TYR 7 H ) 0.20307 ( PROT TYR 7 CA ) 0.25384 ( PROT TYR 7 CB ) 0.20307 ( PROT TYR 7 CG ) 0.20307 ( PROT TYR 7 CD1 ) 0.20307 ( PROT TYR 7 CE1 ) 0.20307 ( PROT TYR 7 CD2 ) 0.20307 ( PROT TYR 7 CE2 ) 0.20307 ( PROT TYR 7 CZ ) 0.20307 ( PROT TYR 7 OH ) 0.20307 ( PROT TYR 7 HH ) 0.20307 ( PROT TYR 7 C ) 0.25384 ( PROT TYR 7 O ) 0.25384 ( PROT PHE 8 N ) 0.25384 ( PROT PHE 8 H ) 0.20307 ( PROT PHE 8 CA ) 0.25384 ( PROT PHE 8 CB ) 0.20307 ( PROT PHE 8 CG ) 0.20307 ( PROT PHE 8 CD1 ) 0.20307 ( PROT PHE 8 CD2 ) 0.20307 ( PROT PHE 8 CE1 ) 0.20307 ( PROT PHE 8 CE2 ) 0.20307 ( PROT PHE 8 CZ ) 0.20307 ( PROT PHE 8 C ) 0.25384 ( PROT PHE 8 O ) 0.25384 ( PROT LYS 9 N ) 0.25384 ( PROT LYS 9 H ) 0.20307 ( PROT LYS 9 CA ) 0.25384 ( PROT LYS 9 CB ) 0.20307 ( PROT LYS 9 CG ) 0.20307 ( PROT LYS 9 CD ) 0.20307 ( PROT LYS 9 CE ) 0.20307 ( PROT LYS 9 NZ ) 0.20307 ( PROT LYS 9 HZ1 ) 0.20307 ( PROT LYS 9 HZ2 ) 0.20307 ( PROT LYS 9 HZ3 ) 0.20307 ( PROT LYS 9 C ) 0.25384 ( PROT LYS 9 O ) 0.25384 ( PROT GLU 10 N ) 0.25384 ( PROT GLU 10 H ) 0.20307 ( PROT GLU 10 CA ) 0.25384 ( PROT GLU 10 CB ) 0.20307 ( PROT GLU 10 CG ) 0.20307 ( PROT GLU 10 CD ) 0.20307 ( PROT GLU 10 OE1 ) 0.20307 ( PROT GLU 10 OE2 ) 0.20307 ( PROT GLU 10 C ) 0.25384 ( PROT GLU 10 O ) 0.25384 ( PROT GLN 11 N ) 0.25384 ( PROT GLN 11 H ) 0.20307 ( PROT GLN 11 CA ) 0.25384 ( PROT GLN 11 CB ) 0.20307 ( PROT GLN 11 CG ) 0.20307 ( PROT GLN 11 CD ) 0.20307 ( PROT GLN 11 OE1 ) 0.20307 ( PROT GLN 11 NE2 ) 0.20307 ( PROT GLN 11 HE21 ) 0.20307 ( PROT GLN 11 HE22 ) 0.20307 ( PROT GLN 11 C ) 0.25384 ( PROT GLN 11 O ) 0.25384 ( PROT PHE 12 N ) 0.25384 ( PROT PHE 12 H ) 0.20307 ( PROT PHE 12 CA ) 0.25384 ( PROT PHE 12 CB ) 0.20307 ( PROT PHE 12 CG ) 0.20307 ( PROT PHE 12 CD1 ) 0.20307 ( PROT PHE 12 CD2 ) 0.20307 ( PROT PHE 12 CE1 ) 0.20307 ( PROT PHE 12 CE2 ) 0.20307 ( PROT PHE 12 CZ ) 0.20307 ( PROT PHE 12 C ) 0.25384 ( PROT PHE 12 O ) 0.25384 ( PROT LEU 13 N ) 0.25384 ( PROT LEU 13 H ) 0.20307 ( PROT LEU 13 CA ) 0.25384 ( PROT LEU 13 CB ) 0.20307 ( PROT LEU 13 CG ) 0.20307 ( PROT LEU 13 CD1 ) 0.20307 ( PROT LEU 13 CD2 ) 0.20307 ( PROT LEU 13 C ) 0.25384 ( PROT LEU 13 O ) 0.25384 ( PROT ASP 14 N ) 0.25384 ( PROT ASP 14 H ) 0.20307 ( PROT ASP 14 CA ) 0.25384 ( PROT ASP 14 CB ) 0.20307 ( PROT ASP 14 CG ) 0.20307 ( PROT ASP 14 OD1 ) 0.20307 ( PROT ASP 14 OD2 ) 0.20307 ( PROT ASP 14 C ) 0.25384 ( PROT ASP 14 O ) 0.25384 ( PROT GLY 15 N ) 0.25384 ( PROT GLY 15 H ) 0.20307 ( PROT GLY 15 CA ) 0.25384 ( PROT GLY 15 C ) 0.25384 ( PROT GLY 15 O ) 0.25384 ( PROT ASP 16 N ) 0.25384 ( PROT ASP 16 H ) 0.20307 ( PROT ASP 16 CA ) 0.25384 ( PROT ASP 16 CB ) 0.20307 ( PROT ASP 16 CG ) 0.20307 ( PROT ASP 16 OD1 ) 0.20307 ( PROT ASP 16 OD2 ) 0.20307 ( PROT ASP 16 C ) 0.25384 ( PROT ASP 16 O ) 0.25384 ( PROT GLY 17 N ) 0.25384 ( PROT GLY 17 H ) 0.20307 ( PROT GLY 17 CA ) 0.25384 ( PROT GLY 17 C ) 0.25384 ( PROT GLY 17 O ) 0.25384 ( PROT TRP 18 N ) 0.25384 ( PROT TRP 18 H ) 0.20307 ( PROT TRP 18 CA ) 0.25384 ( PROT TRP 18 CB ) 0.20307 ( PROT TRP 18 CG ) 0.20307 ( PROT TRP 18 CD2 ) 0.20307 ( PROT TRP 18 CE2 ) 0.20307 ( PROT TRP 18 CE3 ) 0.20307 ( PROT TRP 18 CD1 ) 0.20307 ( PROT TRP 18 NE1 ) 0.20307 ( PROT TRP 18 HE1 ) 0.20307 ( PROT TRP 18 CZ2 ) 0.20307 ( PROT TRP 18 CZ3 ) 0.20307 ( PROT TRP 18 CH2 ) 0.20307 ( PROT TRP 18 C ) 0.25384 ( PROT TRP 18 O ) 0.25384 ( PROT THR 19 N ) 0.25384 ( PROT THR 19 H ) 0.20307 ( PROT THR 19 CA ) 0.25384 ( PROT THR 19 CB ) 0.20307 ( PROT THR 19 OG1 ) 0.20307 ( PROT THR 19 HG1 ) 0.20307 ( PROT THR 19 CG2 ) 0.20307 ( PROT THR 19 C ) 0.25384 ( PROT THR 19 O ) 0.25384 ( PROT SER 20 N ) 0.25384 ( PROT SER 20 H ) 0.20307 ( PROT SER 20 CA ) 0.25384 ( PROT SER 20 CB ) 0.20307 ( PROT SER 20 OG ) 0.20307 ( PROT SER 20 HG ) 0.20307 ( PROT SER 20 C ) 0.25384 ( PROT SER 20 O ) 0.25384 ( PROT ARG 21 N ) 0.25384 ( PROT ARG 21 H ) 0.20307 ( PROT ARG 21 CA ) 0.25384 ( PROT ARG 21 CB ) 0.20307 ( PROT ARG 21 CG ) 0.20307 ( PROT ARG 21 CD ) 0.20307 ( PROT ARG 21 NE ) 0.20307 ( PROT ARG 21 HE ) 0.20307 ( PROT ARG 21 CZ ) 0.20307 ( PROT ARG 21 NH1 ) 0.20307 ( PROT ARG 21 HH11 ) 0.20307 ( PROT ARG 21 HH12 ) 0.20307 ( PROT ARG 21 NH2 ) 0.20307 ( PROT ARG 21 HH21 ) 0.20307 ( PROT ARG 21 HH22 ) 0.20307 ( PROT ARG 21 C ) 0.25384 ( PROT ARG 21 O ) 0.25384 ( PROT TRP 22 N ) 0.25384 ( PROT TRP 22 H ) 0.20307 ( PROT TRP 22 CA ) 0.25384 ( PROT TRP 22 CB ) 0.20307 ( PROT TRP 22 CG ) 0.20307 ( PROT TRP 22 CD2 ) 0.20307 ( PROT TRP 22 CE2 ) 0.20307 ( PROT TRP 22 CE3 ) 0.20307 ( PROT TRP 22 CD1 ) 0.20307 ( PROT TRP 22 NE1 ) 0.20307 ( PROT TRP 22 HE1 ) 0.20307 ( PROT TRP 22 CZ2 ) 0.20307 ( PROT TRP 22 CZ3 ) 0.20307 ( PROT TRP 22 CH2 ) 0.20307 ( PROT TRP 22 C ) 0.25384 ( PROT TRP 22 O ) 0.25384 ( PROT ILE 23 N ) 0.25384 ( PROT ILE 23 H ) 0.20307 ( PROT ILE 23 CA ) 0.25384 ( PROT ILE 23 CB ) 0.20307 ( PROT ILE 23 CG2 ) 0.20307 ( PROT ILE 23 CG1 ) 0.20307 ( PROT ILE 23 CD ) 0.20307 ( PROT ILE 23 C ) 0.25384 ( PROT ILE 23 O ) 0.25384 ( PROT GLU 24 N ) 0.25384 ( PROT GLU 24 H ) 0.20307 ( PROT GLU 24 CA ) 0.25384 ( PROT GLU 24 CB ) 0.20307 ( PROT GLU 24 CG ) 0.20307 ( PROT GLU 24 CD ) 0.20307 ( PROT GLU 24 OE1 ) 0.20307 ( PROT GLU 24 OE2 ) 0.20307 ( PROT GLU 24 C ) 0.25384 ( PROT GLU 24 O ) 0.25384 ( PROT SER 25 N ) 0.25384 ( PROT SER 25 H ) 0.20307 ( PROT SER 25 CA ) 0.25384 ( PROT SER 25 CB ) 0.20307 ( PROT SER 25 OG ) 0.20307 ( PROT SER 25 HG ) 0.20307 ( PROT SER 25 C ) 0.25384 ( PROT SER 25 O ) 0.25384 ( PROT LYS 26 N ) 0.25384 ( PROT LYS 26 H ) 0.20307 ( PROT LYS 26 CA ) 0.25384 ( PROT LYS 26 CB ) 0.20307 ( PROT LYS 26 CG ) 0.20307 ( PROT LYS 26 CD ) 0.20307 ( PROT LYS 26 CE ) 0.20307 ( PROT LYS 26 NZ ) 0.20307 ( PROT LYS 26 HZ1 ) 0.20307 ( PROT LYS 26 HZ2 ) 0.20307 ( PROT LYS 26 HZ3 ) 0.20307 ( PROT LYS 26 C ) 0.25384 ( PROT LYS 26 O ) 0.25384 ( PROT HIS 27 N ) 0.25384 ( PROT HIS 27 H ) 0.20307 ( PROT HIS 27 CA ) 0.25384 ( PROT HIS 27 CB ) 0.20307 ( PROT HIS 27 CG ) 0.20307 ( PROT HIS 27 ND1 ) 0.20307 ( PROT HIS 27 HD1 ) 0.20307 ( PROT HIS 27 CD2 ) 0.20307 ( PROT HIS 27 NE2 ) 0.20307 ( PROT HIS 27 CE1 ) 0.20307 ( PROT HIS 27 C ) 0.25384 ( PROT HIS 27 O ) 0.25384 ( PROT LYS 28 N ) 0.25384 ( PROT LYS 28 H ) 0.20307 ( PROT LYS 28 CA ) 0.25384 ( PROT LYS 28 CB ) 0.20307 ( PROT LYS 28 CG ) 0.20307 ( PROT LYS 28 CD ) 0.20307 ( PROT LYS 28 CE ) 0.20307 ( PROT LYS 28 NZ ) 0.20307 ( PROT LYS 28 HZ1 ) 0.20307 ( PROT LYS 28 HZ2 ) 0.20307 ( PROT LYS 28 HZ3 ) 0.20307 ( PROT LYS 28 C ) 0.25384 ( PROT LYS 28 O ) 0.25384 ( PROT SER 29 N ) 0.25384 ( PROT SER 29 H ) 0.20307 ( PROT SER 29 CA ) 0.25384 ( PROT SER 29 CB ) 0.20307 ( PROT SER 29 OG ) 0.20307 ( PROT SER 29 HG ) 0.20307 ( PROT SER 29 C ) 0.25384 ( PROT SER 29 O ) 0.25384 ( PROT ASP 30 N ) 0.25384 ( PROT ASP 30 H ) 0.20307 ( PROT ASP 30 CA ) 0.25384 ( PROT ASP 30 CB ) 0.20307 ( PROT ASP 30 CG ) 0.20307 ( PROT ASP 30 OD1 ) 0.20307 ( PROT ASP 30 OD2 ) 0.20307 ( PROT ASP 30 C ) 0.25384 ( PROT ASP 30 O ) 0.25384 ( PROT PHE 31 N ) 0.25384 ( PROT PHE 31 H ) 0.20307 ( PROT PHE 31 CA ) 0.25384 ( PROT PHE 31 CB ) 0.20307 ( PROT PHE 31 CG ) 0.20307 ( PROT PHE 31 CD1 ) 0.20307 ( PROT PHE 31 CD2 ) 0.20307 ( PROT PHE 31 CE1 ) 0.20307 ( PROT PHE 31 CE2 ) 0.20307 ( PROT PHE 31 CZ ) 0.20307 ( PROT PHE 31 C ) 0.25384 ( PROT PHE 31 O ) 0.25384 ( PROT GLY 32 N ) 0.25384 ( PROT GLY 32 H ) 0.20307 ( PROT GLY 32 CA ) 0.25384 ( PROT GLY 32 C ) 0.25384 ( PROT GLY 32 O ) 0.25384 ( PROT LYS 33 N ) 0.25384 ( PROT LYS 33 H ) 0.20307 ( PROT LYS 33 CA ) 0.25384 ( PROT LYS 33 CB ) 0.20307 ( PROT LYS 33 CG ) 0.20307 ( PROT LYS 33 CD ) 0.20307 ( PROT LYS 33 CE ) 0.20307 ( PROT LYS 33 NZ ) 0.20307 ( PROT LYS 33 HZ1 ) 0.20307 ( PROT LYS 33 HZ2 ) 0.20307 ( PROT LYS 33 HZ3 ) 0.20307 ( PROT LYS 33 C ) 0.25384 ( PROT LYS 33 O ) 0.25384 ( PROT PHE 34 N ) 0.25384 ( PROT PHE 34 H ) 0.20307 ( PROT PHE 34 CA ) 0.25384 ( PROT PHE 34 CB ) 0.20307 ( PROT PHE 34 CG ) 0.20307 ( PROT PHE 34 CD1 ) 0.20307 ( PROT PHE 34 CD2 ) 0.20307 ( PROT PHE 34 CE1 ) 0.20307 ( PROT PHE 34 CE2 ) 0.20307 ( PROT PHE 34 CZ ) 0.20307 ( PROT PHE 34 C ) 0.25384 ( PROT PHE 34 O ) 0.25384 ( PROT VAL 35 N ) 0.25384 ( PROT VAL 35 H ) 0.20307 ( PROT VAL 35 CA ) 0.25384 ( PROT VAL 35 CB ) 0.20307 ( PROT VAL 35 CG1 ) 0.20307 ( PROT VAL 35 CG2 ) 0.20307 ( PROT VAL 35 C ) 0.25384 ( PROT VAL 35 O ) 0.25384 ( PROT LEU 36 N ) 0.25384 ( PROT LEU 36 H ) 0.20307 ( PROT LEU 36 CA ) 0.25384 ( PROT LEU 36 CB ) 0.20307 ( PROT LEU 36 CG ) 0.20307 ( PROT LEU 36 CD1 ) 0.20307 ( PROT LEU 36 CD2 ) 0.20307 ( PROT LEU 36 C ) 0.25384 ( PROT LEU 36 O ) 0.25384 ( PROT SER 37 N ) 0.25384 ( PROT SER 37 H ) 0.20307 ( PROT SER 37 CA ) 0.25384 ( PROT SER 37 CB ) 0.20307 ( PROT SER 37 OG ) 0.20307 ( PROT SER 37 HG ) 0.20307 ( PROT SER 37 C ) 0.25384 ( PROT SER 37 O ) 0.25384 ( PROT SER 38 N ) 0.25384 ( PROT SER 38 H ) 0.20307 ( PROT SER 38 CA ) 0.25384 ( PROT SER 38 CB ) 0.20307 ( PROT SER 38 OG ) 0.20307 ( PROT SER 38 HG ) 0.20307 ( PROT SER 38 C ) 0.25384 ( PROT SER 38 O ) 0.25384 ( PROT GLY 39 N ) 0.25384 ( PROT GLY 39 H ) 0.20307 ( PROT GLY 39 CA ) 0.25384 ( PROT GLY 39 C ) 0.25384 ( PROT GLY 39 O ) 0.25384 ( PROT LYS 40 N ) 0.25384 ( PROT LYS 40 H ) 0.20307 ( PROT LYS 40 CA ) 0.25384 ( PROT LYS 40 CB ) 0.20307 ( PROT LYS 40 CG ) 0.20307 ( PROT LYS 40 CD ) 0.20307 ( PROT LYS 40 CE ) 0.20307 ( PROT LYS 40 NZ ) 0.20307 ( PROT LYS 40 HZ1 ) 0.20307 ( PROT LYS 40 HZ2 ) 0.20307 ( PROT LYS 40 HZ3 ) 0.20307 ( PROT LYS 40 C ) 0.25384 ( PROT LYS 40 O ) 0.25384 ( PROT PHE 41 N ) 0.25384 ( PROT PHE 41 H ) 0.20307 ( PROT PHE 41 CA ) 0.25384 ( PROT PHE 41 CB ) 0.20307 ( PROT PHE 41 CG ) 0.20307 ( PROT PHE 41 CD1 ) 0.20307 ( PROT PHE 41 CD2 ) 0.20307 ( PROT PHE 41 CE1 ) 0.20307 ( PROT PHE 41 CE2 ) 0.20307 ( PROT PHE 41 CZ ) 0.20307 ( PROT PHE 41 C ) 0.25384 ( PROT PHE 41 O ) 0.25384 ( PROT TYR 42 N ) 0.25384 ( PROT TYR 42 H ) 0.20307 ( PROT TYR 42 CA ) 0.25384 ( PROT TYR 42 CB ) 0.20307 ( PROT TYR 42 CG ) 0.20307 ( PROT TYR 42 CD1 ) 0.20307 ( PROT TYR 42 CE1 ) 0.20307 ( PROT TYR 42 CD2 ) 0.20307 ( PROT TYR 42 CE2 ) 0.20307 ( PROT TYR 42 CZ ) 0.20307 ( PROT TYR 42 OH ) 0.20307 ( PROT TYR 42 HH ) 0.20307 ( PROT TYR 42 C ) 0.25384 ( PROT TYR 42 O ) 0.25384 ( PROT GLY 43 N ) 0.25384 ( PROT GLY 43 H ) 0.20307 ( PROT GLY 43 CA ) 0.25384 ( PROT GLY 43 C ) 0.25384 ( PROT GLY 43 O ) 0.25384 ( PROT ASP 44 N ) 0.25384 ( PROT ASP 44 H ) 0.20307 ( PROT ASP 44 CA ) 0.25384 ( PROT ASP 44 CB ) 0.20307 ( PROT ASP 44 CG ) 0.20307 ( PROT ASP 44 OD1 ) 0.20307 ( PROT ASP 44 OD2 ) 0.20307 ( PROT ASP 44 C ) 0.25384 ( PROT ASP 44 O ) 0.25384 ( PROT GLU 45 N ) 0.25384 ( PROT GLU 45 H ) 0.20307 ( PROT GLU 45 CA ) 0.25384 ( PROT GLU 45 CB ) 0.20307 ( PROT GLU 45 CG ) 0.20307 ( PROT GLU 45 CD ) 0.20307 ( PROT GLU 45 OE1 ) 0.20307 ( PROT GLU 45 OE2 ) 0.20307 ( PROT GLU 45 C ) 0.25384 ( PROT GLU 45 O ) 0.25384 ( PROT GLU 46 N ) 0.25384 ( PROT GLU 46 H ) 0.20307 ( PROT GLU 46 CA ) 0.25384 ( PROT GLU 46 CB ) 0.20307 ( PROT GLU 46 CG ) 0.20307 ( PROT GLU 46 CD ) 0.20307 ( PROT GLU 46 OE1 ) 0.20307 ( PROT GLU 46 OE2 ) 0.20307 ( PROT GLU 46 C ) 0.25384 ( PROT GLU 46 O ) 0.25384 ( PROT LYS 47 N ) 0.25384 ( PROT LYS 47 H ) 0.20307 ( PROT LYS 47 CA ) 0.25384 ( PROT LYS 47 CB ) 0.20307 ( PROT LYS 47 CG ) 0.20307 ( PROT LYS 47 CD ) 0.20307 ( PROT LYS 47 CE ) 0.20307 ( PROT LYS 47 NZ ) 0.20307 ( PROT LYS 47 HZ1 ) 0.20307 ( PROT LYS 47 HZ2 ) 0.20307 ( PROT LYS 47 HZ3 ) 0.20307 ( PROT LYS 47 C ) 0.25384 ( PROT LYS 47 O ) 0.25384 ( PROT ASP 48 N ) 0.25384 ( PROT ASP 48 H ) 0.20307 ( PROT ASP 48 CA ) 0.25384 ( PROT ASP 48 CB ) 0.20307 ( PROT ASP 48 CG ) 0.20307 ( PROT ASP 48 OD1 ) 0.20307 ( PROT ASP 48 OD2 ) 0.20307 ( PROT ASP 48 C ) 0.25384 ( PROT ASP 48 O ) 0.25384 ( PROT LYS 49 N ) 0.25384 ( PROT LYS 49 H ) 0.20307 ( PROT LYS 49 CA ) 0.25384 ( PROT LYS 49 CB ) 0.20307 ( PROT LYS 49 CG ) 0.20307 ( PROT LYS 49 CD ) 0.20307 ( PROT LYS 49 CE ) 0.20307 ( PROT LYS 49 NZ ) 0.20307 ( PROT LYS 49 HZ1 ) 0.20307 ( PROT LYS 49 HZ2 ) 0.20307 ( PROT LYS 49 HZ3 ) 0.20307 ( PROT LYS 49 C ) 0.25384 ( PROT LYS 49 O ) 0.25384 ( PROT GLY 50 N ) 0.25384 ( PROT GLY 50 H ) 0.20307 ( PROT GLY 50 CA ) 0.25384 ( PROT GLY 50 C ) 0.25384 ( PROT GLY 50 O ) 0.25384 ( PROT LEU 51 N ) 0.25384 ( PROT LEU 51 H ) 0.20307 ( PROT LEU 51 CA ) 0.25384 ( PROT LEU 51 CB ) 0.20307 ( PROT LEU 51 CG ) 0.20307 ( PROT LEU 51 CD1 ) 0.20307 ( PROT LEU 51 CD2 ) 0.20307 ( PROT LEU 51 C ) 0.25384 ( PROT LEU 51 O ) 0.25384 ( PROT GLN 52 N ) 0.25384 ( PROT GLN 52 H ) 0.20307 ( PROT GLN 52 CA ) 0.25384 ( PROT GLN 52 CB ) 0.20307 ( PROT GLN 52 CG ) 0.20307 ( PROT GLN 52 CD ) 0.20307 ( PROT GLN 52 OE1 ) 0.20307 ( PROT GLN 52 NE2 ) 0.20307 ( PROT GLN 52 HE21 ) 0.20307 ( PROT GLN 52 HE22 ) 0.20307 ( PROT GLN 52 C ) 0.25384 ( PROT GLN 52 O ) 0.25384 ( PROT THR 53 N ) 0.25384 ( PROT THR 53 H ) 0.20307 ( PROT THR 53 CA ) 0.25384 ( PROT THR 53 CB ) 0.20307 ( PROT THR 53 OG1 ) 0.20307 ( PROT THR 53 HG1 ) 0.20307 ( PROT THR 53 CG2 ) 0.20307 ( PROT THR 53 C ) 0.25384 ( PROT THR 53 O ) 0.25384 ( PROT SER 54 N ) 0.25384 ( PROT SER 54 H ) 0.20307 ( PROT SER 54 CA ) 0.25384 ( PROT SER 54 CB ) 0.20307 ( PROT SER 54 OG ) 0.20307 ( PROT SER 54 HG ) 0.20307 ( PROT SER 54 C ) 0.25384 ( PROT SER 54 O ) 0.25384 ( PROT GLN 55 N ) 0.25384 ( PROT GLN 55 H ) 0.20307 ( PROT GLN 55 CA ) 0.25384 ( PROT GLN 55 CB ) 0.20307 ( PROT GLN 55 CG ) 0.20307 ( PROT GLN 55 CD ) 0.20307 ( PROT GLN 55 OE1 ) 0.20307 ( PROT GLN 55 NE2 ) 0.20307 ( PROT GLN 55 HE21 ) 0.20307 ( PROT GLN 55 HE22 ) 0.20307 ( PROT GLN 55 C ) 0.25384 ( PROT GLN 55 O ) 0.25384 ( PROT ASP 56 N ) 0.25384 ( PROT ASP 56 H ) 0.20307 ( PROT ASP 56 CA ) 0.25384 ( PROT ASP 56 CB ) 0.20307 ( PROT ASP 56 CG ) 0.20307 ( PROT ASP 56 OD1 ) 0.20307 ( PROT ASP 56 OD2 ) 0.20307 ( PROT ASP 56 C ) 0.25384 ( PROT ASP 56 O ) 0.25384 ( PROT ALA 57 N ) 0.25384 ( PROT ALA 57 H ) 0.20307 ( PROT ALA 57 CA ) 0.25384 ( PROT ALA 57 CB ) 0.20307 ( PROT ALA 57 C ) 0.25384 ( PROT ALA 57 O ) 0.25384 ( PROT ARG 58 N ) 0.25384 ( PROT ARG 58 H ) 0.20307 ( PROT ARG 58 CA ) 0.25384 ( PROT ARG 58 CB ) 0.20307 ( PROT ARG 58 CG ) 0.20307 ( PROT ARG 58 CD ) 0.20307 ( PROT ARG 58 NE ) 0.20307 ( PROT ARG 58 HE ) 0.20307 ( PROT ARG 58 CZ ) 0.20307 ( PROT ARG 58 NH1 ) 0.20307 ( PROT ARG 58 HH11 ) 0.20307 ( PROT ARG 58 HH12 ) 0.20307 ( PROT ARG 58 NH2 ) 0.20307 ( PROT ARG 58 HH21 ) 0.20307 ( PROT ARG 58 HH22 ) 0.20307 ( PROT ARG 58 C ) 0.25384 ( PROT ARG 58 O ) 0.25384 ( PROT PHE 59 N ) 0.25384 ( PROT PHE 59 H ) 0.20307 ( PROT PHE 59 CA ) 0.25384 ( PROT PHE 59 CB ) 0.20307 ( PROT PHE 59 CG ) 0.20307 ( PROT PHE 59 CD1 ) 0.20307 ( PROT PHE 59 CD2 ) 0.20307 ( PROT PHE 59 CE1 ) 0.20307 ( PROT PHE 59 CE2 ) 0.20307 ( PROT PHE 59 CZ ) 0.20307 ( PROT PHE 59 C ) 0.25384 ( PROT PHE 59 O ) 0.25384 ( PROT TYR 60 N ) 0.25384 ( PROT TYR 60 H ) 0.20307 ( PROT TYR 60 CA ) 0.25384 ( PROT TYR 60 CB ) 0.20307 ( PROT TYR 60 CG ) 0.20307 ( PROT TYR 60 CD1 ) 0.20307 ( PROT TYR 60 CE1 ) 0.20307 ( PROT TYR 60 CD2 ) 0.20307 ( PROT TYR 60 CE2 ) 0.20307 ( PROT TYR 60 CZ ) 0.20307 ( PROT TYR 60 OH ) 0.20307 ( PROT TYR 60 HH ) 0.20307 ( PROT TYR 60 C ) 0.25384 ( PROT TYR 60 O ) 0.25384 ( PROT ALA 61 N ) 0.25384 ( PROT ALA 61 H ) 0.20307 ( PROT ALA 61 CA ) 0.25384 ( PROT ALA 61 CB ) 0.20307 ( PROT ALA 61 C ) 0.25384 ( PROT ALA 61 O ) 0.25384 ( PROT LEU 62 N ) 0.25384 ( PROT LEU 62 H ) 0.20307 ( PROT LEU 62 CA ) 0.25384 ( PROT LEU 62 CB ) 0.20307 ( PROT LEU 62 CG ) 0.20307 ( PROT LEU 62 CD1 ) 0.20307 ( PROT LEU 62 CD2 ) 0.20307 ( PROT LEU 62 C ) 0.25384 ( PROT LEU 62 O ) 0.25384 ( PROT SER 63 N ) 0.25384 ( PROT SER 63 H ) 0.20307 ( PROT SER 63 CA ) 0.25384 ( PROT SER 63 CB ) 0.20307 ( PROT SER 63 OG ) 0.20307 ( PROT SER 63 HG ) 0.20307 ( PROT SER 63 C ) 0.25384 ( PROT SER 63 O ) 0.25384 ( PROT ALA 64 N ) 0.25384 ( PROT ALA 64 H ) 0.20307 ( PROT ALA 64 CA ) 0.25384 ( PROT ALA 64 CB ) 0.20307 ( PROT ALA 64 C ) 0.25384 ( PROT ALA 64 O ) 0.25384 ( PROT SER 65 N ) 0.25384 ( PROT SER 65 H ) 0.20307 ( PROT SER 65 CA ) 0.25384 ( PROT SER 65 CB ) 0.20307 ( PROT SER 65 OG ) 0.20307 ( PROT SER 65 HG ) 0.20307 ( PROT SER 65 C ) 0.25384 ( PROT SER 65 O ) 0.25384 ( PROT PHE 66 N ) 0.25384 ( PROT PHE 66 H ) 0.20307 ( PROT PHE 66 CA ) 0.25384 ( PROT PHE 66 CB ) 0.20307 ( PROT PHE 66 CG ) 0.20307 ( PROT PHE 66 CD1 ) 0.20307 ( PROT PHE 66 CD2 ) 0.20307 ( PROT PHE 66 CE1 ) 0.20307 ( PROT PHE 66 CE2 ) 0.20307 ( PROT PHE 66 CZ ) 0.20307 ( PROT PHE 66 C ) 0.25384 ( PROT PHE 66 O ) 0.25384 ( PROT GLU 67 N ) 0.25384 ( PROT GLU 67 H ) 0.20307 ( PROT GLU 67 CA ) 0.25384 ( PROT GLU 67 CB ) 0.20307 ( PROT GLU 67 CG ) 0.20307 ( PROT GLU 67 CD ) 0.20307 ( PROT GLU 67 OE1 ) 0.20307 ( PROT GLU 67 OE2 ) 0.20307 ( PROT GLU 67 C ) 0.25384 ( PROT GLU 67 O ) 0.25384 ( PROT PRO 68 N ) 0.25384 ( PROT PRO 68 CD ) 0.20307 ( PROT PRO 68 CA ) 0.25384 ( PROT PRO 68 CB ) 0.20307 ( PROT PRO 68 CG ) 0.20307 ( PROT PRO 68 C ) 0.25384 ( PROT PRO 68 O ) 0.25384 ( PROT PHE 69 N ) 0.25384 ( PROT PHE 69 H ) 0.20307 ( PROT PHE 69 CA ) 0.25384 ( PROT PHE 69 CB ) 0.20307 ( PROT PHE 69 CG ) 0.20307 ( PROT PHE 69 CD1 ) 0.20307 ( PROT PHE 69 CD2 ) 0.20307 ( PROT PHE 69 CE1 ) 0.20307 ( PROT PHE 69 CE2 ) 0.20307 ( PROT PHE 69 CZ ) 0.20307 ( PROT PHE 69 C ) 0.25384 ( PROT PHE 69 O ) 0.25384 ( PROT SER 70 N ) 0.25384 ( PROT SER 70 H ) 0.20307 ( PROT SER 70 CA ) 0.25384 ( PROT SER 70 CB ) 0.20307 ( PROT SER 70 OG ) 0.20307 ( PROT SER 70 HG ) 0.20307 ( PROT SER 70 C ) 0.25384 ( PROT SER 70 O ) 0.25384 ( PROT ASN 71 N ) 0.25384 ( PROT ASN 71 H ) 0.20307 ( PROT ASN 71 CA ) 0.25384 ( PROT ASN 71 CB ) 0.20307 ( PROT ASN 71 CG ) 0.20307 ( PROT ASN 71 OD1 ) 0.20307 ( PROT ASN 71 ND2 ) 0.20307 ( PROT ASN 71 HD21 ) 0.20307 ( PROT ASN 71 HD22 ) 0.20307 ( PROT ASN 71 C ) 0.25384 ( PROT ASN 71 O ) 0.25384 ( PROT LYS 72 N ) 0.25384 ( PROT LYS 72 H ) 0.20307 ( PROT LYS 72 CA ) 0.25384 ( PROT LYS 72 CB ) 0.20307 ( PROT LYS 72 CG ) 0.20307 ( PROT LYS 72 CD ) 0.20307 ( PROT LYS 72 CE ) 0.20307 ( PROT LYS 72 NZ ) 0.20307 ( PROT LYS 72 HZ1 ) 0.20307 ( PROT LYS 72 HZ2 ) 0.20307 ( PROT LYS 72 HZ3 ) 0.20307 ( PROT LYS 72 C ) 0.25384 ( PROT LYS 72 O ) 0.25384 ( PROT GLY 73 N ) 0.25384 ( PROT GLY 73 H ) 0.20307 ( PROT GLY 73 CA ) 0.25384 ( PROT GLY 73 C ) 0.25384 ( PROT GLY 73 O ) 0.25384 ( PROT GLN 74 N ) 0.25384 ( PROT GLN 74 H ) 0.20307 ( PROT GLN 74 CA ) 0.25384 ( PROT GLN 74 CB ) 0.20307 ( PROT GLN 74 CG ) 0.20307 ( PROT GLN 74 CD ) 0.20307 ( PROT GLN 74 OE1 ) 0.20307 ( PROT GLN 74 NE2 ) 0.20307 ( PROT GLN 74 HE21 ) 0.20307 ( PROT GLN 74 HE22 ) 0.20307 ( PROT GLN 74 C ) 0.25384 ( PROT GLN 74 O ) 0.25384 ( PROT THR 75 N ) 0.25384 ( PROT THR 75 H ) 0.20307 ( PROT THR 75 CA ) 0.25384 ( PROT THR 75 CB ) 0.20307 ( PROT THR 75 OG1 ) 0.20307 ( PROT THR 75 HG1 ) 0.20307 ( PROT THR 75 CG2 ) 0.20307 ( PROT THR 75 C ) 0.25384 ( PROT THR 75 O ) 0.25384 ( PROT LEU 76 N ) 0.25384 ( PROT LEU 76 H ) 0.20307 ( PROT LEU 76 CA ) 0.25384 ( PROT LEU 76 CB ) 0.20307 ( PROT LEU 76 CG ) 0.20307 ( PROT LEU 76 CD1 ) 0.20307 ( PROT LEU 76 CD2 ) 0.20307 ( PROT LEU 76 C ) 0.25384 ( PROT LEU 76 O ) 0.25384 ( PROT VAL 77 N ) 0.25384 ( PROT VAL 77 H ) 0.20307 ( PROT VAL 77 CA ) 0.25384 ( PROT VAL 77 CB ) 0.20307 ( PROT VAL 77 CG1 ) 0.20307 ( PROT VAL 77 CG2 ) 0.20307 ( PROT VAL 77 C ) 0.25384 ( PROT VAL 77 O ) 0.25384 ( PROT VAL 78 N ) 0.25384 ( PROT VAL 78 H ) 0.20307 ( PROT VAL 78 CA ) 0.25384 ( PROT VAL 78 CB ) 0.20307 ( PROT VAL 78 CG1 ) 0.20307 ( PROT VAL 78 CG2 ) 0.20307 ( PROT VAL 78 C ) 0.25384 ( PROT VAL 78 O ) 0.25384 ( PROT GLN 79 N ) 0.25384 ( PROT GLN 79 H ) 0.20307 ( PROT GLN 79 CA ) 0.25384 ( PROT GLN 79 CB ) 0.20307 ( PROT GLN 79 CG ) 0.20307 ( PROT GLN 79 CD ) 0.20307 ( PROT GLN 79 OE1 ) 0.20307 ( PROT GLN 79 NE2 ) 0.20307 ( PROT GLN 79 HE21 ) 0.20307 ( PROT GLN 79 HE22 ) 0.20307 ( PROT GLN 79 C ) 0.25384 ( PROT GLN 79 O ) 0.25384 ( PROT PHE 80 N ) 0.25384 ( PROT PHE 80 H ) 0.20307 ( PROT PHE 80 CA ) 0.25384 ( PROT PHE 80 CB ) 0.20307 ( PROT PHE 80 CG ) 0.20307 ( PROT PHE 80 CD1 ) 0.20307 ( PROT PHE 80 CD2 ) 0.20307 ( PROT PHE 80 CE1 ) 0.20307 ( PROT PHE 80 CE2 ) 0.20307 ( PROT PHE 80 CZ ) 0.20307 ( PROT PHE 80 C ) 0.25384 ( PROT PHE 80 O ) 0.25384 ( PROT THR 81 N ) 0.25384 ( PROT THR 81 H ) 0.20307 ( PROT THR 81 CA ) 0.25384 ( PROT THR 81 CB ) 0.20307 ( PROT THR 81 OG1 ) 0.20307 ( PROT THR 81 HG1 ) 0.20307 ( PROT THR 81 CG2 ) 0.20307 ( PROT THR 81 C ) 0.25384 ( PROT THR 81 O ) 0.25384 ( PROT VAL 82 N ) 0.25384 ( PROT VAL 82 H ) 0.20307 ( PROT VAL 82 CA ) 0.25384 ( PROT VAL 82 CB ) 0.20307 ( PROT VAL 82 CG1 ) 0.20307 ( PROT VAL 82 CG2 ) 0.20307 ( PROT VAL 82 C ) 0.25384 ( PROT VAL 82 O ) 0.25384 ( PROT LYS 83 N ) 0.25384 ( PROT LYS 83 H ) 0.20307 ( PROT LYS 83 CA ) 0.25384 ( PROT LYS 83 CB ) 0.20307 ( PROT LYS 83 CG ) 0.20307 ( PROT LYS 83 CD ) 0.20307 ( PROT LYS 83 CE ) 0.20307 ( PROT LYS 83 NZ ) 0.20307 ( PROT LYS 83 HZ1 ) 0.20307 ( PROT LYS 83 HZ2 ) 0.20307 ( PROT LYS 83 HZ3 ) 0.20307 ( PROT LYS 83 C ) 0.25384 ( PROT LYS 83 O ) 0.25384 ( PROT HIS 84 N ) 0.25384 ( PROT HIS 84 H ) 0.20307 ( PROT HIS 84 CA ) 0.25384 ( PROT HIS 84 CB ) 0.20307 ( PROT HIS 84 CG ) 0.20307 ( PROT HIS 84 ND1 ) 0.20307 ( PROT HIS 84 HD1 ) 0.20307 ( PROT HIS 84 CD2 ) 0.20307 ( PROT HIS 84 NE2 ) 0.20307 ( PROT HIS 84 CE1 ) 0.20307 ( PROT HIS 84 C ) 0.25384 ( PROT HIS 84 O ) 0.25384 ( PROT GLU 85 N ) 0.25384 ( PROT GLU 85 H ) 0.20307 ( PROT GLU 85 CA ) 0.25384 ( PROT GLU 85 CB ) 0.20307 ( PROT GLU 85 CG ) 0.20307 ( PROT GLU 85 CD ) 0.20307 ( PROT GLU 85 OE1 ) 0.20307 ( PROT GLU 85 OE2 ) 0.20307 ( PROT GLU 85 C ) 0.25384 ( PROT GLU 85 O ) 0.25384 ( PROT GLN 86 N ) 0.25384 ( PROT GLN 86 H ) 0.20307 ( PROT GLN 86 CA ) 0.25384 ( PROT GLN 86 CB ) 0.20307 ( PROT GLN 86 CG ) 0.20307 ( PROT GLN 86 CD ) 0.20307 ( PROT GLN 86 OE1 ) 0.20307 ( PROT GLN 86 NE2 ) 0.20307 ( PROT GLN 86 HE21 ) 0.20307 ( PROT GLN 86 HE22 ) 0.20307 ( PROT GLN 86 C ) 0.25384 ( PROT GLN 86 O ) 0.25384 ( PROT ASN 87 N ) 0.25384 ( PROT ASN 87 H ) 0.20307 ( PROT ASN 87 CA ) 0.25384 ( PROT ASN 87 CB ) 0.20307 ( PROT ASN 87 CG ) 0.20307 ( PROT ASN 87 OD1 ) 0.20307 ( PROT ASN 87 ND2 ) 0.20307 ( PROT ASN 87 HD21 ) 0.20307 ( PROT ASN 87 HD22 ) 0.20307 ( PROT ASN 87 C ) 0.25384 ( PROT ASN 87 O ) 0.25384 ( PROT ILE 88 N ) 0.25384 ( PROT ILE 88 H ) 0.20307 ( PROT ILE 88 CA ) 0.25384 ( PROT ILE 88 CB ) 0.20307 ( PROT ILE 88 CG2 ) 0.20307 ( PROT ILE 88 CG1 ) 0.20307 ( PROT ILE 88 CD ) 0.20307 ( PROT ILE 88 C ) 0.25384 ( PROT ILE 88 O ) 0.25384 ( PROT ASP 89 N ) 0.25384 ( PROT ASP 89 H ) 0.20307 ( PROT ASP 89 CA ) 0.25384 ( PROT ASP 89 CB ) 0.20307 ( PROT ASP 89 CG ) 0.20307 ( PROT ASP 89 OD1 ) 0.20307 ( PROT ASP 89 OD2 ) 0.20307 ( PROT ASP 89 C ) 0.25384 ( PROT ASP 89 O ) 0.25384 ( PROT CYS 90 N ) 0.25384 ( PROT CYS 90 H ) 0.20307 ( PROT CYS 90 CA ) 0.25384 ( PROT CYS 90 CB ) 0.20307 ( PROT CYS 90 SG ) 0.20307 ( PROT CYS 90 C ) 0.25384 ( PROT CYS 90 O ) 0.25384 ( PROT GLY 91 N ) 0.25384 ( PROT GLY 91 H ) 0.20307 ( PROT GLY 91 CA ) 0.25384 ( PROT GLY 91 C ) 0.25384 ( PROT GLY 91 O ) 0.25384 ( PROT GLY 92 N ) 0.25384 ( PROT GLY 92 H ) 0.20307 ( PROT GLY 92 CA ) 0.25384 ( PROT GLY 92 C ) 0.25384 ( PROT GLY 92 O ) 0.25384 ( PROT GLY 93 N ) 0.25384 ( PROT GLY 93 H ) 0.20307 ( PROT GLY 93 CA ) 0.25384 ( PROT GLY 93 C ) 0.25384 ( PROT GLY 93 O ) 0.25384 ( PROT TYR 94 N ) 0.25384 ( PROT TYR 94 H ) 0.20307 ( PROT TYR 94 CA ) 0.25384 ( PROT TYR 94 CB ) 0.20307 ( PROT TYR 94 CG ) 0.20307 ( PROT TYR 94 CD1 ) 0.20307 ( PROT TYR 94 CE1 ) 0.20307 ( PROT TYR 94 CD2 ) 0.20307 ( PROT TYR 94 CE2 ) 0.20307 ( PROT TYR 94 CZ ) 0.20307 ( PROT TYR 94 OH ) 0.20307 ( PROT TYR 94 HH ) 0.20307 ( PROT TYR 94 C ) 0.25384 ( PROT TYR 94 O ) 0.25384 ( PROT VAL 95 N ) 0.25384 ( PROT VAL 95 H ) 0.20307 ( PROT VAL 95 CA ) 0.25384 ( PROT VAL 95 CB ) 0.20307 ( PROT VAL 95 CG1 ) 0.20307 ( PROT VAL 95 CG2 ) 0.20307 ( PROT VAL 95 C ) 0.25384 ( PROT VAL 95 O ) 0.25384 ( PROT LYS 96 N ) 0.25384 ( PROT LYS 96 H ) 0.20307 ( PROT LYS 96 CA ) 0.25384 ( PROT LYS 96 CB ) 0.20307 ( PROT LYS 96 CG ) 0.20307 ( PROT LYS 96 CD ) 0.20307 ( PROT LYS 96 CE ) 0.20307 ( PROT LYS 96 NZ ) 0.20307 ( PROT LYS 96 HZ1 ) 0.20307 ( PROT LYS 96 HZ2 ) 0.20307 ( PROT LYS 96 HZ3 ) 0.20307 ( PROT LYS 96 C ) 0.25384 ( PROT LYS 96 O ) 0.25384 ( PROT LEU 97 N ) 0.25384 ( PROT LEU 97 H ) 0.20307 ( PROT LEU 97 CA ) 0.25384 ( PROT LEU 97 CB ) 0.20307 ( PROT LEU 97 CG ) 0.20307 ( PROT LEU 97 CD1 ) 0.20307 ( PROT LEU 97 CD2 ) 0.20307 ( PROT LEU 97 C ) 0.25384 ( PROT LEU 97 O ) 0.25384 ( PROT PHE 98 N ) 0.25384 ( PROT PHE 98 H ) 0.20307 ( PROT PHE 98 CA ) 0.25384 ( PROT PHE 98 CB ) 0.20307 ( PROT PHE 98 CG ) 0.20307 ( PROT PHE 98 CD1 ) 0.20307 ( PROT PHE 98 CD2 ) 0.20307 ( PROT PHE 98 CE1 ) 0.20307 ( PROT PHE 98 CE2 ) 0.20307 ( PROT PHE 98 CZ ) 0.20307 ( PROT PHE 98 C ) 0.25384 ( PROT PHE 98 O ) 0.25384 ( PROT PRO 99 N ) 0.25384 ( PROT PRO 99 CD ) 0.20307 ( PROT PRO 99 CA ) 0.25384 ( PROT PRO 99 CB ) 0.20307 ( PROT PRO 99 CG ) 0.20307 ( PROT PRO 99 C ) 0.25384 ( PROT PRO 99 O ) 0.25384 ( PROT ASN 100 N ) 0.25384 ( PROT ASN 100 H ) 0.20307 ( PROT ASN 100 CA ) 0.25384 ( PROT ASN 100 CB ) 0.20307 ( PROT ASN 100 CG ) 0.20307 ( PROT ASN 100 OD1 ) 0.20307 ( PROT ASN 100 ND2 ) 0.20307 ( PROT ASN 100 HD21 ) 0.20307 ( PROT ASN 100 HD22 ) 0.20307 ( PROT ASN 100 C ) 0.25384 ( PROT ASN 100 O ) 0.25384 ( PROT SER 101 N ) 0.25384 ( PROT SER 101 H ) 0.20307 ( PROT SER 101 CA ) 0.25384 ( PROT SER 101 CB ) 0.20307 ( PROT SER 101 OG ) 0.20307 ( PROT SER 101 HG ) 0.20307 ( PROT SER 101 C ) 0.25384 ( PROT SER 101 O ) 0.25384 ( PROT LEU 102 N ) 0.25384 ( PROT LEU 102 H ) 0.20307 ( PROT LEU 102 CA ) 0.25384 ( PROT LEU 102 CB ) 0.20307 ( PROT LEU 102 CG ) 0.20307 ( PROT LEU 102 CD1 ) 0.20307 ( PROT LEU 102 CD2 ) 0.20307 ( PROT LEU 102 C ) 0.25384 ( PROT LEU 102 O ) 0.25384 ( PROT ASP 103 N ) 0.25384 ( PROT ASP 103 H ) 0.20307 ( PROT ASP 103 CA ) 0.25384 ( PROT ASP 103 CB ) 0.20307 ( PROT ASP 103 CG ) 0.20307 ( PROT ASP 103 OD1 ) 0.20307 ( PROT ASP 103 OD2 ) 0.20307 ( PROT ASP 103 C ) 0.25384 ( PROT ASP 103 O ) 0.25384 ( PROT GLN 104 N ) 0.25384 ( PROT GLN 104 H ) 0.20307 ( PROT GLN 104 CA ) 0.25384 ( PROT GLN 104 CB ) 0.20307 ( PROT GLN 104 CG ) 0.20307 ( PROT GLN 104 CD ) 0.20307 ( PROT GLN 104 OE1 ) 0.20307 ( PROT GLN 104 NE2 ) 0.20307 ( PROT GLN 104 HE21 ) 0.20307 ( PROT GLN 104 HE22 ) 0.20307 ( PROT GLN 104 C ) 0.25384 ( PROT GLN 104 O ) 0.25384 ( PROT THR 105 N ) 0.25384 ( PROT THR 105 H ) 0.20307 ( PROT THR 105 CA ) 0.25384 ( PROT THR 105 CB ) 0.20307 ( PROT THR 105 OG1 ) 0.20307 ( PROT THR 105 HG1 ) 0.20307 ( PROT THR 105 CG2 ) 0.20307 ( PROT THR 105 C ) 0.25384 ( PROT THR 105 O ) 0.25384 ( PROT ASP 106 N ) 0.25384 ( PROT ASP 106 H ) 0.20307 ( PROT ASP 106 CA ) 0.25384 ( PROT ASP 106 CB ) 0.20307 ( PROT ASP 106 CG ) 0.20307 ( PROT ASP 106 OD1 ) 0.20307 ( PROT ASP 106 OD2 ) 0.20307 ( PROT ASP 106 C ) 0.25384 ( PROT ASP 106 O ) 0.25384 ( PROT MET 107 N ) 0.25384 ( PROT MET 107 H ) 0.20307 ( PROT MET 107 CA ) 0.25384 ( PROT MET 107 CB ) 0.20307 ( PROT MET 107 CG ) 0.20307 ( PROT MET 107 SD ) 0.20307 ( PROT MET 107 CE ) 0.20307 ( PROT MET 107 C ) 0.25384 ( PROT MET 107 O ) 0.25384 ( PROT HIS 108 N ) 0.25384 ( PROT HIS 108 H ) 0.20307 ( PROT HIS 108 CA ) 0.25384 ( PROT HIS 108 CB ) 0.20307 ( PROT HIS 108 CG ) 0.20307 ( PROT HIS 108 ND1 ) 0.20307 ( PROT HIS 108 HD1 ) 0.20307 ( PROT HIS 108 CD2 ) 0.20307 ( PROT HIS 108 NE2 ) 0.20307 ( PROT HIS 108 CE1 ) 0.20307 ( PROT HIS 108 C ) 0.25384 ( PROT HIS 108 O ) 0.25384 ( PROT GLY 109 N ) 0.25384 ( PROT GLY 109 H ) 0.20307 ( PROT GLY 109 CA ) 0.25384 ( PROT GLY 109 C ) 0.25384 ( PROT GLY 109 O ) 0.25384 ( PROT ASP 110 N ) 0.25384 ( PROT ASP 110 H ) 0.20307 ( PROT ASP 110 CA ) 0.25384 ( PROT ASP 110 CB ) 0.20307 ( PROT ASP 110 CG ) 0.20307 ( PROT ASP 110 OD1 ) 0.20307 ( PROT ASP 110 OD2 ) 0.20307 ( PROT ASP 110 C ) 0.25384 ( PROT ASP 110 O ) 0.25384 ( PROT SER 111 N ) 0.25384 ( PROT SER 111 H ) 0.20307 ( PROT SER 111 CA ) 0.25384 ( PROT SER 111 CB ) 0.20307 ( PROT SER 111 OG ) 0.20307 ( PROT SER 111 HG ) 0.20307 ( PROT SER 111 C ) 0.25384 ( PROT SER 111 O ) 0.25384 ( PROT GLU 112 N ) 0.25384 ( PROT GLU 112 H ) 0.20307 ( PROT GLU 112 CA ) 0.25384 ( PROT GLU 112 CB ) 0.20307 ( PROT GLU 112 CG ) 0.20307 ( PROT GLU 112 CD ) 0.20307 ( PROT GLU 112 OE1 ) 0.20307 ( PROT GLU 112 OE2 ) 0.20307 ( PROT GLU 112 C ) 0.25384 ( PROT GLU 112 O ) 0.25384 ( PROT TYR 113 N ) 0.25384 ( PROT TYR 113 H ) 0.20307 ( PROT TYR 113 CA ) 0.25384 ( PROT TYR 113 CB ) 0.20307 ( PROT TYR 113 CG ) 0.20307 ( PROT TYR 113 CD1 ) 0.20307 ( PROT TYR 113 CE1 ) 0.20307 ( PROT TYR 113 CD2 ) 0.20307 ( PROT TYR 113 CE2 ) 0.20307 ( PROT TYR 113 CZ ) 0.20307 ( PROT TYR 113 OH ) 0.20307 ( PROT TYR 113 HH ) 0.20307 ( PROT TYR 113 C ) 0.25384 ( PROT TYR 113 O ) 0.25384 ( PROT ASN 114 N ) 0.25384 ( PROT ASN 114 H ) 0.20307 ( PROT ASN 114 CA ) 0.25384 ( PROT ASN 114 CB ) 0.20307 ( PROT ASN 114 CG ) 0.20307 ( PROT ASN 114 OD1 ) 0.20307 ( PROT ASN 114 ND2 ) 0.20307 ( PROT ASN 114 HD21 ) 0.20307 ( PROT ASN 114 HD22 ) 0.20307 ( PROT ASN 114 C ) 0.25384 ( PROT ASN 114 O ) 0.25384 ( PROT ILE 115 N ) 0.25384 ( PROT ILE 115 H ) 0.20307 ( PROT ILE 115 CA ) 0.25384 ( PROT ILE 115 CB ) 0.20307 ( PROT ILE 115 CG2 ) 0.20307 ( PROT ILE 115 CG1 ) 0.20307 ( PROT ILE 115 CD ) 0.20307 ( PROT ILE 115 C ) 0.25384 ( PROT ILE 115 O ) 0.25384 ( PROT MET 116 N ) 0.25384 ( PROT MET 116 H ) 0.20307 ( PROT MET 116 CA ) 0.25384 ( PROT MET 116 CB ) 0.20307 ( PROT MET 116 CG ) 0.20307 ( PROT MET 116 SD ) 0.20307 ( PROT MET 116 CE ) 0.20307 ( PROT MET 116 C ) 0.25384 ( PROT MET 116 O ) 0.25384 ( PROT PHE 117 N ) 0.25384 ( PROT PHE 117 H ) 0.20307 ( PROT PHE 117 CA ) 0.25384 ( PROT PHE 117 CB ) 0.20307 ( PROT PHE 117 CG ) 0.20307 ( PROT PHE 117 CD1 ) 0.20307 ( PROT PHE 117 CD2 ) 0.20307 ( PROT PHE 117 CE1 ) 0.20307 ( PROT PHE 117 CE2 ) 0.20307 ( PROT PHE 117 CZ ) 0.20307 ( PROT PHE 117 C ) 0.25384 ( PROT PHE 117 O ) 0.25384 ( PROT GLY 118 N ) 0.25384 ( PROT GLY 118 H ) 0.20307 ( PROT GLY 118 CA ) 0.25384 ( PROT GLY 118 C ) 0.25384 ( PROT GLY 118 O ) 0.25384 ( PROT PRO 119 N ) 0.25384 ( PROT PRO 119 CD ) 0.20307 ( PROT PRO 119 CA ) 0.25384 ( PROT PRO 119 CB ) 0.20307 ( PROT PRO 119 CG ) 0.20307 ( PROT PRO 119 C ) 0.25384 ( PROT PRO 119 O ) 0.25384 ( PROT ASP 120 N ) 0.25384 ( PROT ASP 120 H ) 0.20307 ( PROT ASP 120 CA ) 0.25384 ( PROT ASP 120 CB ) 0.20307 ( PROT ASP 120 CG ) 0.20307 ( PROT ASP 120 OD1 ) 0.20307 ( PROT ASP 120 OD2 ) 0.20307 ( PROT ASP 120 C ) 0.25384 ( PROT ASP 120 O ) 0.25384 ( PROT ILE 121 N ) 0.25384 ( PROT ILE 121 H ) 0.20307 ( PROT ILE 121 CA ) 0.25384 ( PROT ILE 121 CB ) 0.20307 ( PROT ILE 121 CG2 ) 0.20307 ( PROT ILE 121 CG1 ) 0.20307 ( PROT ILE 121 CD ) 0.20307 ( PROT ILE 121 C ) 0.25384 ( PROT ILE 121 O ) 0.25384 ( PROT CYS 122 N ) 0.25384 ( PROT CYS 122 H ) 0.20307 ( PROT CYS 122 CA ) 0.25384 ( PROT CYS 122 CB ) 0.20307 ( PROT CYS 122 SG ) 0.20307 ( PROT CYS 122 C ) 0.25384 ( PROT CYS 122 O ) 0.25384 ( PROT GLY 123 N ) 0.25384 ( PROT GLY 123 H ) 0.20307 ( PROT GLY 123 CA ) 0.25384 ( PROT GLY 123 C ) 0.25384 ( PROT GLY 123 O ) 0.25384 ( PROT PRO 124 N ) 0.25384 ( PROT PRO 124 CD ) 0.20307 ( PROT PRO 124 CA ) 0.25384 ( PROT PRO 124 CB ) 0.20307 ( PROT PRO 124 CG ) 0.20307 ( PROT PRO 124 C ) 0.25384 ( PROT PRO 124 O ) 0.25384 ( PROT GLY 125 N ) 0.25384 ( PROT GLY 125 H ) 0.20307 ( PROT GLY 125 CA ) 0.25384 ( PROT GLY 125 C ) 0.25384 ( PROT GLY 125 O ) 0.25384 ( PROT THR 126 N ) 0.25384 ( PROT THR 126 H ) 0.20307 ( PROT THR 126 CA ) 0.25384 ( PROT THR 126 CB ) 0.20307 ( PROT THR 126 OG1 ) 0.20307 ( PROT THR 126 HG1 ) 0.20307 ( PROT THR 126 CG2 ) 0.20307 ( PROT THR 126 C ) 0.25384 ( PROT THR 126 O ) 0.25384 ( PROT LYS 127 N ) 0.25384 ( PROT LYS 127 H ) 0.20307 ( PROT LYS 127 CA ) 0.25384 ( PROT LYS 127 CB ) 0.20307 ( PROT LYS 127 CG ) 0.20307 ( PROT LYS 127 CD ) 0.20307 ( PROT LYS 127 CE ) 0.20307 ( PROT LYS 127 NZ ) 0.20307 ( PROT LYS 127 HZ1 ) 0.20307 ( PROT LYS 127 HZ2 ) 0.20307 ( PROT LYS 127 HZ3 ) 0.20307 ( PROT LYS 127 C ) 0.25384 ( PROT LYS 127 O ) 0.25384 ( PROT LYS 128 N ) 0.25384 ( PROT LYS 128 H ) 0.20307 ( PROT LYS 128 CA ) 0.25384 ( PROT LYS 128 CB ) 0.20307 ( PROT LYS 128 CG ) 0.20307 ( PROT LYS 128 CD ) 0.20307 ( PROT LYS 128 CE ) 0.20307 ( PROT LYS 128 NZ ) 0.20307 ( PROT LYS 128 HZ1 ) 0.20307 ( PROT LYS 128 HZ2 ) 0.20307 ( PROT LYS 128 HZ3 ) 0.20307 ( PROT LYS 128 C ) 0.25384 ( PROT LYS 128 O ) 0.25384 ( PROT VAL 129 N ) 0.25384 ( PROT VAL 129 H ) 0.20307 ( PROT VAL 129 CA ) 0.25384 ( PROT VAL 129 CB ) 0.20307 ( PROT VAL 129 CG1 ) 0.20307 ( PROT VAL 129 CG2 ) 0.20307 ( PROT VAL 129 C ) 0.25384 ( PROT VAL 129 O ) 0.25384 ( PROT HIS 130 N ) 0.25384 ( PROT HIS 130 H ) 0.20307 ( PROT HIS 130 CA ) 0.25384 ( PROT HIS 130 CB ) 0.20307 ( PROT HIS 130 CG ) 0.20307 ( PROT HIS 130 ND1 ) 0.20307 ( PROT HIS 130 HD1 ) 0.20307 ( PROT HIS 130 CD2 ) 0.20307 ( PROT HIS 130 NE2 ) 0.20307 ( PROT HIS 130 CE1 ) 0.20307 ( PROT HIS 130 C ) 0.25384 ( PROT HIS 130 O ) 0.25384 ( PROT VAL 131 N ) 0.25384 ( PROT VAL 131 H ) 0.20307 ( PROT VAL 131 CA ) 0.25384 ( PROT VAL 131 CB ) 0.20307 ( PROT VAL 131 CG1 ) 0.20307 ( PROT VAL 131 CG2 ) 0.20307 ( PROT VAL 131 C ) 0.25384 ( PROT VAL 131 O ) 0.25384 ( PROT ILE 132 N ) 0.25384 ( PROT ILE 132 H ) 0.20307 ( PROT ILE 132 CA ) 0.25384 ( PROT ILE 132 CB ) 0.20307 ( PROT ILE 132 CG2 ) 0.20307 ( PROT ILE 132 CG1 ) 0.20307 ( PROT ILE 132 CD ) 0.20307 ( PROT ILE 132 C ) 0.25384 ( PROT ILE 132 O ) 0.25384 ( PROT PHE 133 N ) 0.25384 ( PROT PHE 133 H ) 0.20307 ( PROT PHE 133 CA ) 0.25384 ( PROT PHE 133 CB ) 0.20307 ( PROT PHE 133 CG ) 0.20307 ( PROT PHE 133 CD1 ) 0.20307 ( PROT PHE 133 CD2 ) 0.20307 ( PROT PHE 133 CE1 ) 0.20307 ( PROT PHE 133 CE2 ) 0.20307 ( PROT PHE 133 CZ ) 0.20307 ( PROT PHE 133 C ) 0.25384 ( PROT PHE 133 O ) 0.25384 ( PROT ASN 134 N ) 0.25384 ( PROT ASN 134 H ) 0.20307 ( PROT ASN 134 CA ) 0.25384 ( PROT ASN 134 CB ) 0.20307 ( PROT ASN 134 CG ) 0.20307 ( PROT ASN 134 OD1 ) 0.20307 ( PROT ASN 134 ND2 ) 0.20307 ( PROT ASN 134 HD21 ) 0.20307 ( PROT ASN 134 HD22 ) 0.20307 ( PROT ASN 134 C ) 0.25384 ( PROT ASN 134 O ) 0.25384 ( PROT TYR 135 N ) 0.25384 ( PROT TYR 135 H ) 0.20307 ( PROT TYR 135 CA ) 0.25384 ( PROT TYR 135 CB ) 0.20307 ( PROT TYR 135 CG ) 0.20307 ( PROT TYR 135 CD1 ) 0.20307 ( PROT TYR 135 CE1 ) 0.20307 ( PROT TYR 135 CD2 ) 0.20307 ( PROT TYR 135 CE2 ) 0.20307 ( PROT TYR 135 CZ ) 0.20307 ( PROT TYR 135 OH ) 0.20307 ( PROT TYR 135 HH ) 0.20307 ( PROT TYR 135 C ) 0.25384 ( PROT TYR 135 O ) 0.25384 ( PROT LYS 136 N ) 0.25384 ( PROT LYS 136 H ) 0.20307 ( PROT LYS 136 CA ) 0.25384 ( PROT LYS 136 CB ) 0.20307 ( PROT LYS 136 CG ) 0.20307 ( PROT LYS 136 CD ) 0.20307 ( PROT LYS 136 CE ) 0.20307 ( PROT LYS 136 NZ ) 0.20307 ( PROT LYS 136 HZ1 ) 0.20307 ( PROT LYS 136 HZ2 ) 0.20307 ( PROT LYS 136 HZ3 ) 0.20307 ( PROT LYS 136 C ) 0.25384 ( PROT LYS 136 O ) 0.25384 ( PROT GLY 137 N ) 0.25384 ( PROT GLY 137 H ) 0.20307 ( PROT GLY 137 CA ) 0.25384 ( PROT GLY 137 C ) 0.25384 ( PROT GLY 137 O ) 0.25384 ( PROT LYS 138 N ) 0.25384 ( PROT LYS 138 H ) 0.20307 ( PROT LYS 138 CA ) 0.25384 ( PROT LYS 138 CB ) 0.20307 ( PROT LYS 138 CG ) 0.20307 ( PROT LYS 138 CD ) 0.20307 ( PROT LYS 138 CE ) 0.20307 ( PROT LYS 138 NZ ) 0.20307 ( PROT LYS 138 HZ1 ) 0.20307 ( PROT LYS 138 HZ2 ) 0.20307 ( PROT LYS 138 HZ3 ) 0.20307 ( PROT LYS 138 C ) 0.25384 ( PROT LYS 138 O ) 0.25384 ( PROT ASN 139 N ) 0.25384 ( PROT ASN 139 H ) 0.20307 ( PROT ASN 139 CA ) 0.25384 ( PROT ASN 139 CB ) 0.20307 ( PROT ASN 139 CG ) 0.20307 ( PROT ASN 139 OD1 ) 0.20307 ( PROT ASN 139 ND2 ) 0.20307 ( PROT ASN 139 HD21 ) 0.20307 ( PROT ASN 139 HD22 ) 0.20307 ( PROT ASN 139 C ) 0.25384 ( PROT ASN 139 O ) 0.25384 ( PROT VAL 140 N ) 0.25384 ( PROT VAL 140 H ) 0.20307 ( PROT VAL 140 CA ) 0.25384 ( PROT VAL 140 CB ) 0.20307 ( PROT VAL 140 CG1 ) 0.20307 ( PROT VAL 140 CG2 ) 0.20307 ( PROT VAL 140 C ) 0.25384 ( PROT VAL 140 O ) 0.25384 ( PROT LEU 141 N ) 0.25384 ( PROT LEU 141 H ) 0.20307 ( PROT LEU 141 CA ) 0.25384 ( PROT LEU 141 CB ) 0.20307 ( PROT LEU 141 CG ) 0.20307 ( PROT LEU 141 CD1 ) 0.20307 ( PROT LEU 141 CD2 ) 0.20307 ( PROT LEU 141 C ) 0.25384 ( PROT LEU 141 O ) 0.25384 ( PROT ILE 142 N ) 0.25384 ( PROT ILE 142 H ) 0.20307 ( PROT ILE 142 CA ) 0.25384 ( PROT ILE 142 CB ) 0.20307 ( PROT ILE 142 CG2 ) 0.20307 ( PROT ILE 142 CG1 ) 0.20307 ( PROT ILE 142 CD ) 0.20307 ( PROT ILE 142 C ) 0.25384 ( PROT ILE 142 O ) 0.25384 ( PROT ASN 143 N ) 0.25384 ( PROT ASN 143 H ) 0.20307 ( PROT ASN 143 CA ) 0.25384 ( PROT ASN 143 CB ) 0.20307 ( PROT ASN 143 CG ) 0.20307 ( PROT ASN 143 OD1 ) 0.20307 ( PROT ASN 143 ND2 ) 0.20307 ( PROT ASN 143 HD21 ) 0.20307 ( PROT ASN 143 HD22 ) 0.20307 ( PROT ASN 143 C ) 0.25384 ( PROT ASN 143 O ) 0.25384 ( PROT LYS 144 N ) 0.25384 ( PROT LYS 144 H ) 0.20307 ( PROT LYS 144 CA ) 0.25384 ( PROT LYS 144 CB ) 0.20307 ( PROT LYS 144 CG ) 0.20307 ( PROT LYS 144 CD ) 0.20307 ( PROT LYS 144 CE ) 0.20307 ( PROT LYS 144 NZ ) 0.20307 ( PROT LYS 144 HZ1 ) 0.20307 ( PROT LYS 144 HZ2 ) 0.20307 ( PROT LYS 144 HZ3 ) 0.20307 ( PROT LYS 144 C ) 0.25384 ( PROT LYS 144 O ) 0.25384 ( PROT ASP 145 N ) 0.25384 ( PROT ASP 145 H ) 0.20307 ( PROT ASP 145 CA ) 0.25384 ( PROT ASP 145 CB ) 0.20307 ( PROT ASP 145 CG ) 0.20307 ( PROT ASP 145 OD1 ) 0.20307 ( PROT ASP 145 OD2 ) 0.20307 ( PROT ASP 145 C ) 0.25384 ( PROT ASP 145 O ) 0.25384 ( PROT ILE 146 N ) 0.25384 ( PROT ILE 146 H ) 0.20307 ( PROT ILE 146 CA ) 0.25384 ( PROT ILE 146 CB ) 0.20307 ( PROT ILE 146 CG2 ) 0.20307 ( PROT ILE 146 CG1 ) 0.20307 ( PROT ILE 146 CD ) 0.20307 ( PROT ILE 146 C ) 0.25384 ( PROT ILE 146 O ) 0.25384 ( PROT ARG 147 N ) 0.25384 ( PROT ARG 147 H ) 0.20307 ( PROT ARG 147 CA ) 0.25384 ( PROT ARG 147 CB ) 0.20307 ( PROT ARG 147 CG ) 0.20307 ( PROT ARG 147 CD ) 0.20307 ( PROT ARG 147 NE ) 0.20307 ( PROT ARG 147 HE ) 0.20307 ( PROT ARG 147 CZ ) 0.20307 ( PROT ARG 147 NH1 ) 0.20307 ( PROT ARG 147 HH11 ) 0.20307 ( PROT ARG 147 HH12 ) 0.20307 ( PROT ARG 147 NH2 ) 0.20307 ( PROT ARG 147 HH21 ) 0.20307 ( PROT ARG 147 HH22 ) 0.20307 ( PROT ARG 147 C ) 0.25384 ( PROT ARG 147 O ) 0.25384 ( PROT CYS 148 N ) 0.25384 ( PROT CYS 148 H ) 0.20307 ( PROT CYS 148 CA ) 0.25384 ( PROT CYS 148 CB ) 0.20307 ( PROT CYS 148 SG ) 0.20307 ( PROT CYS 148 C ) 0.25384 ( PROT CYS 148 O ) 0.25384 ( PROT LYS 149 N ) 0.25384 ( PROT LYS 149 H ) 0.20307 ( PROT LYS 149 CA ) 0.25384 ( PROT LYS 149 CB ) 0.20307 ( PROT LYS 149 CG ) 0.20307 ( PROT LYS 149 CD ) 0.20307 ( PROT LYS 149 CE ) 0.20307 ( PROT LYS 149 NZ ) 0.20307 ( PROT LYS 149 HZ1 ) 0.20307 ( PROT LYS 149 HZ2 ) 0.20307 ( PROT LYS 149 HZ3 ) 0.20307 ( PROT LYS 149 C ) 0.25384 ( PROT LYS 149 O ) 0.25384 ( PROT ASP 150 N ) 0.25384 ( PROT ASP 150 H ) 0.20307 ( PROT ASP 150 CA ) 0.25384 ( PROT ASP 150 CB ) 0.20307 ( PROT ASP 150 CG ) 0.20307 ( PROT ASP 150 OD1 ) 0.20307 ( PROT ASP 150 OD2 ) 0.20307 ( PROT ASP 150 C ) 0.25384 ( PROT ASP 150 O ) 0.25384 ( PROT ASP 151 N ) 0.25384 ( PROT ASP 151 H ) 0.20307 ( PROT ASP 151 CA ) 0.25384 ( PROT ASP 151 CB ) 0.20307 ( PROT ASP 151 CG ) 0.20307 ( PROT ASP 151 OD1 ) 0.20307 ( PROT ASP 151 OD2 ) 0.20307 ( PROT ASP 151 C ) 0.25384 ( PROT ASP 151 O ) 0.25384 ( PROT GLU 152 N ) 0.25384 ( PROT GLU 152 H ) 0.20307 ( PROT GLU 152 CA ) 0.25384 ( PROT GLU 152 CB ) 0.20307 ( PROT GLU 152 CG ) 0.20307 ( PROT GLU 152 CD ) 0.20307 ( PROT GLU 152 OE1 ) 0.20307 ( PROT GLU 152 OE2 ) 0.20307 ( PROT GLU 152 C ) 0.25384 ( PROT GLU 152 O ) 0.25384 ( PROT PHE 153 N ) 0.25384 ( PROT PHE 153 H ) 0.20307 ( PROT PHE 153 CA ) 0.25384 ( PROT PHE 153 CB ) 0.20307 ( PROT PHE 153 CG ) 0.20307 ( PROT PHE 153 CD1 ) 0.20307 ( PROT PHE 153 CD2 ) 0.20307 ( PROT PHE 153 CE1 ) 0.20307 ( PROT PHE 153 CE2 ) 0.20307 ( PROT PHE 153 CZ ) 0.20307 ( PROT PHE 153 C ) 0.25384 ( PROT PHE 153 O ) 0.25384 ( PROT THR 154 N ) 0.25384 ( PROT THR 154 H ) 0.20307 ( PROT THR 154 CA ) 0.25384 ( PROT THR 154 CB ) 0.20307 ( PROT THR 154 OG1 ) 0.20307 ( PROT THR 154 HG1 ) 0.20307 ( PROT THR 154 CG2 ) 0.20307 ( PROT THR 154 C ) 0.25384 ( PROT THR 154 O ) 0.25384 ( PROT HIS 155 N ) 0.25384 ( PROT HIS 155 H ) 0.20307 ( PROT HIS 155 CA ) 0.25384 ( PROT HIS 155 CB ) 0.20307 ( PROT HIS 155 CG ) 0.20307 ( PROT HIS 155 ND1 ) 0.20307 ( PROT HIS 155 HD1 ) 0.20307 ( PROT HIS 155 CD2 ) 0.20307 ( PROT HIS 155 NE2 ) 0.20307 ( PROT HIS 155 CE1 ) 0.20307 ( PROT HIS 155 C ) 0.25384 ( PROT HIS 155 O ) 0.25384 ( PROT LEU 156 N ) 0.25384 ( PROT LEU 156 H ) 0.20307 ( PROT LEU 156 CA ) 0.25384 ( PROT LEU 156 CB ) 0.20307 ( PROT LEU 156 CG ) 0.20307 ( PROT LEU 156 CD1 ) 0.20307 ( PROT LEU 156 CD2 ) 0.20307 ( PROT LEU 156 C ) 0.25384 ( PROT LEU 156 O ) 0.25384 ( PROT TYR 157 N ) 0.25384 ( PROT TYR 157 H ) 0.20307 ( PROT TYR 157 CA ) 0.25384 ( PROT TYR 157 CB ) 0.20307 ( PROT TYR 157 CG ) 0.20307 ( PROT TYR 157 CD1 ) 0.20307 ( PROT TYR 157 CE1 ) 0.20307 ( PROT TYR 157 CD2 ) 0.20307 ( PROT TYR 157 CE2 ) 0.20307 ( PROT TYR 157 CZ ) 0.20307 ( PROT TYR 157 OH ) 0.20307 ( PROT TYR 157 HH ) 0.20307 ( PROT TYR 157 C ) 0.25384 ( PROT TYR 157 O ) 0.25384 ( PROT THR 158 N ) 0.25384 ( PROT THR 158 H ) 0.20307 ( PROT THR 158 CA ) 0.25384 ( PROT THR 158 CB ) 0.20307 ( PROT THR 158 OG1 ) 0.20307 ( PROT THR 158 HG1 ) 0.20307 ( PROT THR 158 CG2 ) 0.20307 ( PROT THR 158 C ) 0.25384 ( PROT THR 158 O ) 0.25384 ( PROT LEU 159 N ) 0.25384 ( PROT LEU 159 H ) 0.20307 ( PROT LEU 159 CA ) 0.25384 ( PROT LEU 159 CB ) 0.20307 ( PROT LEU 159 CG ) 0.20307 ( PROT LEU 159 CD1 ) 0.20307 ( PROT LEU 159 CD2 ) 0.20307 ( PROT LEU 159 C ) 0.25384 ( PROT LEU 159 O ) 0.25384 ( PROT ILE 160 N ) 0.25384 ( PROT ILE 160 H ) 0.20307 ( PROT ILE 160 CA ) 0.25384 ( PROT ILE 160 CB ) 0.20307 ( PROT ILE 160 CG2 ) 0.20307 ( PROT ILE 160 CG1 ) 0.20307 ( PROT ILE 160 CD ) 0.20307 ( PROT ILE 160 C ) 0.25384 ( PROT ILE 160 O ) 0.25384 ( PROT VAL 161 N ) 0.25384 ( PROT VAL 161 H ) 0.20307 ( PROT VAL 161 CA ) 0.25384 ( PROT VAL 161 CB ) 0.20307 ( PROT VAL 161 CG1 ) 0.20307 ( PROT VAL 161 CG2 ) 0.20307 ( PROT VAL 161 C ) 0.25384 ( PROT VAL 161 O ) 0.25384 ( PROT ARG 162 N ) 0.25384 ( PROT ARG 162 H ) 0.20307 ( PROT ARG 162 CA ) 0.25384 ( PROT ARG 162 CB ) 0.20307 ( PROT ARG 162 CG ) 0.20307 ( PROT ARG 162 CD ) 0.20307 ( PROT ARG 162 NE ) 0.20307 ( PROT ARG 162 HE ) 0.20307 ( PROT ARG 162 CZ ) 0.20307 ( PROT ARG 162 NH1 ) 0.20307 ( PROT ARG 162 HH11 ) 0.20307 ( PROT ARG 162 HH12 ) 0.20307 ( PROT ARG 162 NH2 ) 0.20307 ( PROT ARG 162 HH21 ) 0.20307 ( PROT ARG 162 HH22 ) 0.20307 ( PROT ARG 162 C ) 0.25384 ( PROT ARG 162 O ) 0.25384 ( PROT PRO 163 N ) 0.25384 ( PROT PRO 163 CD ) 0.20307 ( PROT PRO 163 CA ) 0.25384 ( PROT PRO 163 CB ) 0.20307 ( PROT PRO 163 CG ) 0.20307 ( PROT PRO 163 C ) 0.25384 ( PROT PRO 163 O ) 0.25384 ( PROT ASP 164 N ) 0.25384 ( PROT ASP 164 H ) 0.20307 ( PROT ASP 164 CA ) 0.25384 ( PROT ASP 164 CB ) 0.20307 ( PROT ASP 164 CG ) 0.20307 ( PROT ASP 164 OD1 ) 0.20307 ( PROT ASP 164 OD2 ) 0.20307 ( PROT ASP 164 C ) 0.25384 ( PROT ASP 164 O ) 0.25384 ( PROT ASN 165 N ) 0.25384 ( PROT ASN 165 H ) 0.20307 ( PROT ASN 165 CA ) 0.25384 ( PROT ASN 165 CB ) 0.20307 ( PROT ASN 165 CG ) 0.20307 ( PROT ASN 165 OD1 ) 0.20307 ( PROT ASN 165 ND2 ) 0.20307 ( PROT ASN 165 HD21 ) 0.20307 ( PROT ASN 165 HD22 ) 0.20307 ( PROT ASN 165 C ) 0.25384 ( PROT ASN 165 O ) 0.25384 ( PROT THR 166 N ) 0.25384 ( PROT THR 166 H ) 0.20307 ( PROT THR 166 CA ) 0.25384 ( PROT THR 166 CB ) 0.20307 ( PROT THR 166 OG1 ) 0.20307 ( PROT THR 166 HG1 ) 0.20307 ( PROT THR 166 CG2 ) 0.20307 ( PROT THR 166 C ) 0.25384 ( PROT THR 166 O ) 0.25384 ( PROT TYR 167 N ) 0.25384 ( PROT TYR 167 H ) 0.20307 ( PROT TYR 167 CA ) 0.25384 ( PROT TYR 167 CB ) 0.20307 ( PROT TYR 167 CG ) 0.20307 ( PROT TYR 167 CD1 ) 0.20307 ( PROT TYR 167 CE1 ) 0.20307 ( PROT TYR 167 CD2 ) 0.20307 ( PROT TYR 167 CE2 ) 0.20307 ( PROT TYR 167 CZ ) 0.20307 ( PROT TYR 167 OH ) 0.20307 ( PROT TYR 167 HH ) 0.20307 ( PROT TYR 167 C ) 0.25384 ( PROT TYR 167 O ) 0.25384 ( PROT GLU 168 N ) 0.25384 ( PROT GLU 168 H ) 0.20307 ( PROT GLU 168 CA ) 0.25384 ( PROT GLU 168 CB ) 0.20307 ( PROT GLU 168 CG ) 0.20307 ( PROT GLU 168 CD ) 0.20307 ( PROT GLU 168 OE1 ) 0.20307 ( PROT GLU 168 OE2 ) 0.20307 ( PROT GLU 168 C ) 0.25384 ( PROT GLU 168 O ) 0.25384 ( PROT VAL 169 N ) 0.25384 ( PROT VAL 169 H ) 0.20307 ( PROT VAL 169 CA ) 0.25384 ( PROT VAL 169 CB ) 0.20307 ( PROT VAL 169 CG1 ) 0.20307 ( PROT VAL 169 CG2 ) 0.20307 ( PROT VAL 169 C ) 0.25384 ( PROT VAL 169 O ) 0.25384 ( PROT LYS 170 N ) 0.25384 ( PROT LYS 170 H ) 0.20307 ( PROT LYS 170 CA ) 0.25384 ( PROT LYS 170 CB ) 0.20307 ( PROT LYS 170 CG ) 0.20307 ( PROT LYS 170 CD ) 0.20307 ( PROT LYS 170 CE ) 0.20307 ( PROT LYS 170 NZ ) 0.20307 ( PROT LYS 170 HZ1 ) 0.20307 ( PROT LYS 170 HZ2 ) 0.20307 ( PROT LYS 170 HZ3 ) 0.20307 ( PROT LYS 170 C ) 0.25384 ( PROT LYS 170 O ) 0.25384 ( PROT ILE 171 N ) 0.25384 ( PROT ILE 171 H ) 0.20307 ( PROT ILE 171 CA ) 0.25384 ( PROT ILE 171 CB ) 0.20307 ( PROT ILE 171 CG2 ) 0.20307 ( PROT ILE 171 CG1 ) 0.20307 ( PROT ILE 171 CD ) 0.20307 ( PROT ILE 171 C ) 0.25384 ( PROT ILE 171 O ) 0.25384 ( PROT ASP 172 N ) 0.25384 ( PROT ASP 172 H ) 0.20307 ( PROT ASP 172 CA ) 0.25384 ( PROT ASP 172 CB ) 0.20307 ( PROT ASP 172 CG ) 0.20307 ( PROT ASP 172 OD1 ) 0.20307 ( PROT ASP 172 OD2 ) 0.20307 ( PROT ASP 172 C ) 0.25384 ( PROT ASP 172 O ) 0.25384 ( PROT ASN 173 N ) 0.25384 ( PROT ASN 173 H ) 0.20307 ( PROT ASN 173 CA ) 0.25384 ( PROT ASN 173 CB ) 0.20307 ( PROT ASN 173 CG ) 0.20307 ( PROT ASN 173 OD1 ) 0.20307 ( PROT ASN 173 ND2 ) 0.20307 ( PROT ASN 173 HD21 ) 0.20307 ( PROT ASN 173 HD22 ) 0.20307 ( PROT ASN 173 C ) 0.25384 ( PROT ASN 173 O ) 0.25384 ( PROT SER 174 N ) 0.25384 ( PROT SER 174 H ) 0.20307 ( PROT SER 174 CA ) 0.25384 ( PROT SER 174 CB ) 0.20307 ( PROT SER 174 OG ) 0.20307 ( PROT SER 174 HG ) 0.20307 ( PROT SER 174 C ) 0.25384 ( PROT SER 174 O ) 0.25384 ( PROT GLN 175 N ) 0.25384 ( PROT GLN 175 H ) 0.20307 ( PROT GLN 175 CA ) 0.25384 ( PROT GLN 175 CB ) 0.20307 ( PROT GLN 175 CG ) 0.20307 ( PROT GLN 175 CD ) 0.20307 ( PROT GLN 175 OE1 ) 0.20307 ( PROT GLN 175 NE2 ) 0.20307 ( PROT GLN 175 HE21 ) 0.20307 ( PROT GLN 175 HE22 ) 0.20307 ( PROT GLN 175 C ) 0.25384 ( PROT GLN 175 O ) 0.25384 ( PROT VAL 176 N ) 0.25384 ( PROT VAL 176 H ) 0.20307 ( PROT VAL 176 CA ) 0.25384 ( PROT VAL 176 CB ) 0.20307 ( PROT VAL 176 CG1 ) 0.20307 ( PROT VAL 176 CG2 ) 0.20307 ( PROT VAL 176 C ) 0.25384 ( PROT VAL 176 O ) 0.25384 ( PROT GLU 177 N ) 0.25384 ( PROT GLU 177 H ) 0.20307 ( PROT GLU 177 CA ) 0.25384 ( PROT GLU 177 CB ) 0.20307 ( PROT GLU 177 CG ) 0.20307 ( PROT GLU 177 CD ) 0.20307 ( PROT GLU 177 OE1 ) 0.20307 ( PROT GLU 177 OE2 ) 0.20307 ( PROT GLU 177 C ) 0.25384 ( PROT GLU 177 O ) 0.25384 ( PROT SER 178 N ) 0.25384 ( PROT SER 178 H ) 0.20307 ( PROT SER 178 CA ) 0.25384 ( PROT SER 178 CB ) 0.20307 ( PROT SER 178 OG ) 0.20307 ( PROT SER 178 HG ) 0.20307 ( PROT SER 178 C ) 0.25384 ( PROT SER 178 O ) 0.25384 ( PROT GLY 179 N ) 0.25384 ( PROT GLY 179 H ) 0.20307 ( PROT GLY 179 CA ) 0.25384 ( PROT GLY 179 C ) 0.25384 ( PROT GLY 179 O ) 0.25384 ( PROT SER 180 N ) 0.25384 ( PROT SER 180 H ) 0.20307 ( PROT SER 180 CA ) 0.25384 ( PROT SER 180 CB ) 0.20307 ( PROT SER 180 OG ) 0.20307 ( PROT SER 180 HG ) 0.20307 ( PROT SER 180 C ) 0.25384 ( PROT SER 180 O ) 0.25384 ( PROT LEU 181 N ) 0.25384 ( PROT LEU 181 H ) 0.20307 ( PROT LEU 181 CA ) 0.25384 ( PROT LEU 181 CB ) 0.20307 ( PROT LEU 181 CG ) 0.20307 ( PROT LEU 181 CD1 ) 0.20307 ( PROT LEU 181 CD2 ) 0.20307 ( PROT LEU 181 C ) 0.25384 ( PROT LEU 181 O ) 0.25384 ( PROT GLU 182 N ) 0.25384 ( PROT GLU 182 H ) 0.20307 ( PROT GLU 182 CA ) 0.25384 ( PROT GLU 182 CB ) 0.20307 ( PROT GLU 182 CG ) 0.20307 ( PROT GLU 182 CD ) 0.20307 ( PROT GLU 182 OE1 ) 0.20307 ( PROT GLU 182 OE2 ) 0.20307 ( PROT GLU 182 C ) 0.25384 ( PROT GLU 182 O ) 0.25384 ( PROT ASP 183 N ) 0.25384 ( PROT ASP 183 H ) 0.20307 ( PROT ASP 183 CA ) 0.25384 ( PROT ASP 183 CB ) 0.20307 ( PROT ASP 183 CG ) 0.20307 ( PROT ASP 183 OD1 ) 0.20307 ( PROT ASP 183 OD2 ) 0.20307 ( PROT ASP 183 C ) 0.25384 ( PROT ASP 183 O ) 0.25384 ( PROT ASP 184 N ) 0.25384 ( PROT ASP 184 H ) 0.20307 ( PROT ASP 184 CA ) 0.25384 ( PROT ASP 184 CB ) 0.20307 ( PROT ASP 184 CG ) 0.20307 ( PROT ASP 184 OD1 ) 0.20307 ( PROT ASP 184 OD2 ) 0.20307 ( PROT ASP 184 C ) 0.25384 ( PROT ASP 184 O ) 0.25384 ( PROT TRP 185 N ) 0.25384 ( PROT TRP 185 H ) 0.20307 ( PROT TRP 185 CA ) 0.25384 ( PROT TRP 185 CB ) 0.20307 ( PROT TRP 185 CG ) 0.20307 ( PROT TRP 185 CD2 ) 0.20307 ( PROT TRP 185 CE2 ) 0.20307 ( PROT TRP 185 CE3 ) 0.20307 ( PROT TRP 185 CD1 ) 0.20307 ( PROT TRP 185 NE1 ) 0.20307 ( PROT TRP 185 HE1 ) 0.20307 ( PROT TRP 185 CZ2 ) 0.20307 ( PROT TRP 185 CZ3 ) 0.20307 ( PROT TRP 185 CH2 ) 0.20307 ( PROT TRP 185 C ) 0.25384 ( PROT TRP 185 O ) 0.25384 ( PROT ASP 186 N ) 0.25384 ( PROT ASP 186 H ) 0.20307 ( PROT ASP 186 CA ) 0.25384 ( PROT ASP 186 CB ) 0.20307 ( PROT ASP 186 CG ) 0.20307 ( PROT ASP 186 OD1 ) 0.20307 ( PROT ASP 186 OD2 ) 0.20307 ( PROT ASP 186 C ) 0.25384 ( PROT ASP 186 O ) 0.25384 ( PROT PHE 187 N ) 0.25384 ( PROT PHE 187 H ) 0.20307 ( PROT PHE 187 CA ) 0.25384 ( PROT PHE 187 CB ) 0.20307 ( PROT PHE 187 CG ) 0.20307 ( PROT PHE 187 CD1 ) 0.20307 ( PROT PHE 187 CD2 ) 0.20307 ( PROT PHE 187 CE1 ) 0.20307 ( PROT PHE 187 CE2 ) 0.20307 ( PROT PHE 187 CZ ) 0.20307 ( PROT PHE 187 C ) 0.25384 ( PROT PHE 187 O ) 0.25384 ( PROT PRO 188 N ) 0.25384 ( PROT PRO 188 CD ) 0.20307 ( PROT PRO 188 CA ) 0.25384 ( PROT PRO 188 CB ) 0.20307 ( PROT PRO 188 CG ) 0.20307 ( PROT PRO 188 C ) 0.25384 ( PROT PRO 188 O ) 0.25384 ( PROT SER 189 N ) 0.25384 ( PROT SER 189 H ) 0.20307 ( PROT SER 189 CA ) 0.25384 ( PROT SER 189 CB ) 0.20307 ( PROT SER 189 OG ) 0.20307 ( PROT SER 189 HG ) 0.20307 ( PROT SER 189 C ) 0.25384 ( PROT SER 189 O ) 0.25384 ( PROT ILE 190 N ) 0.25384 ( PROT ILE 190 H ) 0.20307 ( PROT ILE 190 CA ) 0.25384 ( PROT ILE 190 CB ) 0.20307 ( PROT ILE 190 CG2 ) 0.20307 ( PROT ILE 190 CG1 ) 0.20307 ( PROT ILE 190 CD ) 0.20307 ( PROT ILE 190 C ) 0.25384 ( PROT ILE 190 O ) 0.25384 ( PROT TYR 191 N ) 0.25384 ( PROT TYR 191 H ) 0.20307 ( PROT TYR 191 CA ) 0.25384 ( PROT TYR 191 CB ) 0.20307 ( PROT TYR 191 CG ) 0.20307 ( PROT TYR 191 CD1 ) 0.20307 ( PROT TYR 191 CE1 ) 0.20307 ( PROT TYR 191 CD2 ) 0.20307 ( PROT TYR 191 CE2 ) 0.20307 ( PROT TYR 191 CZ ) 0.20307 ( PROT TYR 191 OH ) 0.20307 ( PROT TYR 191 HH ) 0.20307 ( PROT TYR 191 C ) 0.25384 ( PROT TYR 191 O ) 0.25384 ( PROT ALA 192 N ) 0.25384 ( PROT ALA 192 H ) 0.20307 ( PROT ALA 192 CA ) 0.25384 ( PROT ALA 192 CB ) 0.20307 ( PROT ALA 192 C ) 0.25384 ( PROT ALA 192 O ) 0.25384 ( PROT TYR 193 N ) 0.25384 ( PROT TYR 193 H ) 0.20307 ( PROT TYR 193 CA ) 0.25384 ( PROT TYR 193 CB ) 0.20307 ( PROT TYR 193 CG ) 0.20307 ( PROT TYR 193 CD1 ) 0.20307 ( PROT TYR 193 CE1 ) 0.20307 ( PROT TYR 193 CD2 ) 0.20307 ( PROT TYR 193 CE2 ) 0.20307 ( PROT TYR 193 CZ ) 0.20307 ( PROT TYR 193 OH ) 0.20307 ( PROT TYR 193 HH ) 0.20307 ( PROT TYR 193 C ) 0.25384 ( PROT TYR 193 O ) 0.25384 ( PROT ASP 194 N ) 0.25384 ( PROT ASP 194 H ) 0.20307 ( PROT ASP 194 CA ) 0.25384 ( PROT ASP 194 CB ) 0.20307 ( PROT ASP 194 CG ) 0.20307 ( PROT ASP 194 OD1 ) 0.20307 ( PROT ASP 194 OD2 ) 0.20307 ( PROT ASP 194 C ) 0.25384 ( PROT ASP 194 O ) 0.25384 ( PROT ASN 195 N ) 0.25384 ( PROT ASN 195 H ) 0.20307 ( PROT ASN 195 CA ) 0.25384 ( PROT ASN 195 CB ) 0.20307 ( PROT ASN 195 CG ) 0.20307 ( PROT ASN 195 OD1 ) 0.20307 ( PROT ASN 195 ND2 ) 0.20307 ( PROT ASN 195 HD21 ) 0.20307 ( PROT ASN 195 HD22 ) 0.20307 ( PROT ASN 195 C ) 0.25384 ( PROT ASN 195 O ) 0.25384 ( PROT PHE 196 N ) 0.25384 ( PROT PHE 196 H ) 0.20307 ( PROT PHE 196 CA ) 0.25384 ( PROT PHE 196 CB ) 0.20307 ( PROT PHE 196 CG ) 0.20307 ( PROT PHE 196 CD1 ) 0.20307 ( PROT PHE 196 CD2 ) 0.20307 ( PROT PHE 196 CE1 ) 0.20307 ( PROT PHE 196 CE2 ) 0.20307 ( PROT PHE 196 CZ ) 0.20307 ( PROT PHE 196 C ) 0.25384 ( PROT PHE 196 O ) 0.25384 ( PROT GLY 197 N ) 0.25384 ( PROT GLY 197 H ) 0.20307 ( PROT GLY 197 CA ) 0.25384 ( PROT GLY 197 C ) 0.25384 ( PROT GLY 197 O ) 0.25384 ( PROT VAL 198 N ) 0.25384 ( PROT VAL 198 H ) 0.20307 ( PROT VAL 198 CA ) 0.25384 ( PROT VAL 198 CB ) 0.20307 ( PROT VAL 198 CG1 ) 0.20307 ( PROT VAL 198 CG2 ) 0.20307 ( PROT VAL 198 C ) 0.25384 ( PROT VAL 198 O ) 0.25384 ( PROT LEU 199 N ) 0.25384 ( PROT LEU 199 H ) 0.20307 ( PROT LEU 199 CA ) 0.25384 ( PROT LEU 199 CB ) 0.20307 ( PROT LEU 199 CG ) 0.20307 ( PROT LEU 199 CD1 ) 0.20307 ( PROT LEU 199 CD2 ) 0.20307 ( PROT LEU 199 C ) 0.25384 ( PROT LEU 199 O ) 0.25384 ( PROT GLY 200 N ) 0.25384 ( PROT GLY 200 H ) 0.20307 ( PROT GLY 200 CA ) 0.25384 ( PROT GLY 200 C ) 0.25384 ( PROT GLY 200 O ) 0.25384 ( PROT LEU 201 N ) 0.25384 ( PROT LEU 201 H ) 0.20307 ( PROT LEU 201 CA ) 0.25384 ( PROT LEU 201 CB ) 0.20307 ( PROT LEU 201 CG ) 0.20307 ( PROT LEU 201 CD1 ) 0.20307 ( PROT LEU 201 CD2 ) 0.20307 ( PROT LEU 201 C ) 0.25384 ( PROT LEU 201 O ) 0.25384 ( PROT ASP 202 N ) 0.25384 ( PROT ASP 202 H ) 0.20307 ( PROT ASP 202 CA ) 0.25384 ( PROT ASP 202 CB ) 0.20307 ( PROT ASP 202 CG ) 0.20307 ( PROT ASP 202 OD1 ) 0.20307 ( PROT ASP 202 OD2 ) 0.20307 ( PROT ASP 202 C ) 0.25384 ( PROT ASP 202 O ) 0.25384 ( PROT LEU 203 N ) 0.25384 ( PROT LEU 203 H ) 0.20307 ( PROT LEU 203 CA ) 0.25384 ( PROT LEU 203 CB ) 0.20307 ( PROT LEU 203 CG ) 0.20307 ( PROT LEU 203 CD1 ) 0.20307 ( PROT LEU 203 CD2 ) 0.20307 ( PROT LEU 203 C ) 0.25384 ( PROT LEU 203 O ) 0.25384 ( PROT TRP 204 N ) 0.25384 ( PROT TRP 204 H ) 0.20307 ( PROT TRP 204 CA ) 0.25384 ( PROT TRP 204 CB ) 0.20307 ( PROT TRP 204 CG ) 0.20307 ( PROT TRP 204 CD2 ) 0.20307 ( PROT TRP 204 CE2 ) 0.20307 ( PROT TRP 204 CE3 ) 0.20307 ( PROT TRP 204 CD1 ) 0.20307 ( PROT TRP 204 NE1 ) 0.20307 ( PROT TRP 204 HE1 ) 0.20307 ( PROT TRP 204 CZ2 ) 0.20307 ( PROT TRP 204 CZ3 ) 0.20307 ( PROT TRP 204 CH2 ) 0.20307 ( PROT TRP 204 C ) 0.25384 ( PROT TRP 204 O ) 0.25384 ( PROT GLN 205 N ) 0.25384 ( PROT GLN 205 H ) 0.20307 ( PROT GLN 205 CA ) 0.25384 ( PROT GLN 205 CB ) 0.20307 ( PROT GLN 205 CG ) 0.20307 ( PROT GLN 205 CD ) 0.20307 ( PROT GLN 205 OE1 ) 0.20307 ( PROT GLN 205 NE2 ) 0.20307 ( PROT GLN 205 HE21 ) 0.20307 ( PROT GLN 205 HE22 ) 0.20307 ( PROT GLN 205 C ) 0.25384 ( PROT GLN 205 O ) 0.25384 ( PROT VAL 206 N ) 0.25384 ( PROT VAL 206 H ) 0.20307 ( PROT VAL 206 CA ) 0.25384 ( PROT VAL 206 CB ) 0.20307 ( PROT VAL 206 CG1 ) 0.20307 ( PROT VAL 206 CG2 ) 0.20307 ( PROT VAL 206 C ) 0.25384 ( PROT VAL 206 O ) 0.25384 ( PROT LYS 207 N ) 0.25384 ( PROT LYS 207 H ) 0.20307 ( PROT LYS 207 CA ) 0.25384 ( PROT LYS 207 CB ) 0.20307 ( PROT LYS 207 CG ) 0.20307 ( PROT LYS 207 CD ) 0.20307 ( PROT LYS 207 CE ) 0.20307 ( PROT LYS 207 NZ ) 0.20307 ( PROT LYS 207 HZ1 ) 0.20307 ( PROT LYS 207 HZ2 ) 0.20307 ( PROT LYS 207 HZ3 ) 0.20307 ( PROT LYS 207 C ) 0.25384 ( PROT LYS 207 O ) 0.25384 ( PROT SER 208 N ) 0.25384 ( PROT SER 208 H ) 0.20307 ( PROT SER 208 CA ) 0.25384 ( PROT SER 208 CB ) 0.20307 ( PROT SER 208 OG ) 0.20307 ( PROT SER 208 HG ) 0.20307 ( PROT SER 208 C ) 0.25384 ( PROT SER 208 O ) 0.25384 ( PROT GLY 209 N ) 0.25384 ( PROT GLY 209 H ) 0.20307 ( PROT GLY 209 CA ) 0.25384 ( PROT GLY 209 C ) 0.25384 ( PROT GLY 209 O ) 0.25384 ( PROT THR 210 N ) 0.25384 ( PROT THR 210 H ) 0.20307 ( PROT THR 210 CA ) 0.25384 ( PROT THR 210 CB ) 0.20307 ( PROT THR 210 OG1 ) 0.20307 ( PROT THR 210 HG1 ) 0.20307 ( PROT THR 210 CG2 ) 0.20307 ( PROT THR 210 C ) 0.25384 ( PROT THR 210 O ) 0.25384 ( PROT ILE 211 N ) 0.25384 ( PROT ILE 211 H ) 0.20307 ( PROT ILE 211 CA ) 0.25384 ( PROT ILE 211 CB ) 0.20307 ( PROT ILE 211 CG2 ) 0.20307 ( PROT ILE 211 CG1 ) 0.20307 ( PROT ILE 211 CD ) 0.20307 ( PROT ILE 211 C ) 0.25384 ( PROT ILE 211 O ) 0.25384 ( PROT PHE 212 N ) 0.25384 ( PROT PHE 212 H ) 0.20307 ( PROT PHE 212 CA ) 0.25384 ( PROT PHE 212 CB ) 0.20307 ( PROT PHE 212 CG ) 0.20307 ( PROT PHE 212 CD1 ) 0.20307 ( PROT PHE 212 CD2 ) 0.20307 ( PROT PHE 212 CE1 ) 0.20307 ( PROT PHE 212 CE2 ) 0.20307 ( PROT PHE 212 CZ ) 0.20307 ( PROT PHE 212 C ) 0.25384 ( PROT PHE 212 O ) 0.25384 ( PROT ASP 213 N ) 0.25384 ( PROT ASP 213 H ) 0.20307 ( PROT ASP 213 CA ) 0.25384 ( PROT ASP 213 CB ) 0.20307 ( PROT ASP 213 CG ) 0.20307 ( PROT ASP 213 OD1 ) 0.20307 ( PROT ASP 213 OD2 ) 0.20307 ( PROT ASP 213 C ) 0.25384 ( PROT ASP 213 O ) 0.25384 ( PROT ASN 214 N ) 0.25384 ( PROT ASN 214 H ) 0.20307 ( PROT ASN 214 CA ) 0.25384 ( PROT ASN 214 CB ) 0.20307 ( PROT ASN 214 CG ) 0.20307 ( PROT ASN 214 OD1 ) 0.20307 ( PROT ASN 214 ND2 ) 0.20307 ( PROT ASN 214 HD21 ) 0.20307 ( PROT ASN 214 HD22 ) 0.20307 ( PROT ASN 214 C ) 0.25384 ( PROT ASN 214 O ) 0.25384 ( PROT PHE 215 N ) 0.25384 ( PROT PHE 215 H ) 0.20307 ( PROT PHE 215 CA ) 0.25384 ( PROT PHE 215 CB ) 0.20307 ( PROT PHE 215 CG ) 0.20307 ( PROT PHE 215 CD1 ) 0.20307 ( PROT PHE 215 CD2 ) 0.20307 ( PROT PHE 215 CE1 ) 0.20307 ( PROT PHE 215 CE2 ) 0.20307 ( PROT PHE 215 CZ ) 0.20307 ( PROT PHE 215 C ) 0.25384 ( PROT PHE 215 O ) 0.25384 ( PROT LEU 216 N ) 0.25384 ( PROT LEU 216 H ) 0.20307 ( PROT LEU 216 CA ) 0.25384 ( PROT LEU 216 CB ) 0.20307 ( PROT LEU 216 CG ) 0.20307 ( PROT LEU 216 CD1 ) 0.20307 ( PROT LEU 216 CD2 ) 0.20307 ( PROT LEU 216 C ) 0.25384 ( PROT LEU 216 O ) 0.25384 ( PROT ILE 217 N ) 0.25384 ( PROT ILE 217 H ) 0.20307 ( PROT ILE 217 CA ) 0.25384 ( PROT ILE 217 CB ) 0.20307 ( PROT ILE 217 CG2 ) 0.20307 ( PROT ILE 217 CG1 ) 0.20307 ( PROT ILE 217 CD ) 0.20307 ( PROT ILE 217 C ) 0.25384 ( PROT ILE 217 O ) 0.25384 ( PROT THR 218 N ) 0.25384 ( PROT THR 218 H ) 0.20307 ( PROT THR 218 CA ) 0.25384 ( PROT THR 218 CB ) 0.20307 ( PROT THR 218 OG1 ) 0.20307 ( PROT THR 218 HG1 ) 0.20307 ( PROT THR 218 CG2 ) 0.20307 ( PROT THR 218 C ) 0.25384 ( PROT THR 218 O ) 0.25384 ( PROT ASN 219 N ) 0.25384 ( PROT ASN 219 H ) 0.20307 ( PROT ASN 219 CA ) 0.25384 ( PROT ASN 219 CB ) 0.20307 ( PROT ASN 219 CG ) 0.20307 ( PROT ASN 219 OD1 ) 0.20307 ( PROT ASN 219 ND2 ) 0.20307 ( PROT ASN 219 HD21 ) 0.20307 ( PROT ASN 219 HD22 ) 0.20307 ( PROT ASN 219 C ) 0.25384 ( PROT ASN 219 O ) 0.25384 ( PROT ASP 220 N ) 0.25384 ( PROT ASP 220 H ) 0.20307 ( PROT ASP 220 CA ) 0.25384 ( PROT ASP 220 CB ) 0.20307 ( PROT ASP 220 CG ) 0.20307 ( PROT ASP 220 OD1 ) 0.20307 ( PROT ASP 220 OD2 ) 0.20307 ( PROT ASP 220 C ) 0.25384 ( PROT ASP 220 O ) 0.25384 ( PROT GLU 221 N ) 0.25384 ( PROT GLU 221 H ) 0.20307 ( PROT GLU 221 CA ) 0.25384 ( PROT GLU 221 CB ) 0.20307 ( PROT GLU 221 CG ) 0.20307 ( PROT GLU 221 CD ) 0.20307 ( PROT GLU 221 OE1 ) 0.20307 ( PROT GLU 221 OE2 ) 0.20307 ( PROT GLU 221 C ) 0.25384 ( PROT GLU 221 O ) 0.25384 ( PROT ALA 222 N ) 0.25384 ( PROT ALA 222 H ) 0.20307 ( PROT ALA 222 CA ) 0.25384 ( PROT ALA 222 CB ) 0.20307 ( PROT ALA 222 C ) 0.25384 ( PROT ALA 222 O ) 0.25384 ( PROT TYR 223 N ) 0.25384 ( PROT TYR 223 H ) 0.20307 ( PROT TYR 223 CA ) 0.25384 ( PROT TYR 223 CB ) 0.20307 ( PROT TYR 223 CG ) 0.20307 ( PROT TYR 223 CD1 ) 0.20307 ( PROT TYR 223 CE1 ) 0.20307 ( PROT TYR 223 CD2 ) 0.20307 ( PROT TYR 223 CE2 ) 0.20307 ( PROT TYR 223 CZ ) 0.20307 ( PROT TYR 223 OH ) 0.20307 ( PROT TYR 223 HH ) 0.20307 ( PROT TYR 223 C ) 0.25384 ( PROT TYR 223 O ) 0.25384 ( PROT ALA 224 N ) 0.25384 ( PROT ALA 224 H ) 0.20307 ( PROT ALA 224 CA ) 0.25384 ( PROT ALA 224 CB ) 0.20307 ( PROT ALA 224 C ) 0.25384 ( PROT ALA 224 O ) 0.25384 ( PROT GLU 225 N ) 0.25384 ( PROT GLU 225 H ) 0.20307 ( PROT GLU 225 CA ) 0.25384 ( PROT GLU 225 CB ) 0.20307 ( PROT GLU 225 CG ) 0.20307 ( PROT GLU 225 CD ) 0.20307 ( PROT GLU 225 OE1 ) 0.20307 ( PROT GLU 225 OE2 ) 0.20307 ( PROT GLU 225 C ) 0.25384 ( PROT GLU 225 O ) 0.25384 ( PROT GLU 226 N ) 0.25384 ( PROT GLU 226 H ) 0.20307 ( PROT GLU 226 CA ) 0.25384 ( PROT GLU 226 CB ) 0.20307 ( PROT GLU 226 CG ) 0.20307 ( PROT GLU 226 CD ) 0.20307 ( PROT GLU 226 OE1 ) 0.20307 ( PROT GLU 226 OE2 ) 0.20307 ( PROT GLU 226 C ) 0.25384 ( PROT GLU 226 O ) 0.25384 ( PROT PHE 227 N ) 0.25384 ( PROT PHE 227 H ) 0.20307 ( PROT PHE 227 CA ) 0.25384 ( PROT PHE 227 CB ) 0.20307 ( PROT PHE 227 CG ) 0.20307 ( PROT PHE 227 CD1 ) 0.20307 ( PROT PHE 227 CD2 ) 0.20307 ( PROT PHE 227 CE1 ) 0.20307 ( PROT PHE 227 CE2 ) 0.20307 ( PROT PHE 227 CZ ) 0.20307 ( PROT PHE 227 C ) 0.25384 ( PROT PHE 227 O ) 0.25384 ( PROT GLY 228 N ) 0.25384 ( PROT GLY 228 H ) 0.20307 ( PROT GLY 228 CA ) 0.25384 ( PROT GLY 228 C ) 0.25384 ( PROT GLY 228 O ) 0.25384 ( PROT ASN 229 N ) 0.25384 ( PROT ASN 229 H ) 0.20307 ( PROT ASN 229 CA ) 0.25384 ( PROT ASN 229 CB ) 0.20307 ( PROT ASN 229 CG ) 0.20307 ( PROT ASN 229 OD1 ) 0.20307 ( PROT ASN 229 ND2 ) 0.20307 ( PROT ASN 229 HD21 ) 0.20307 ( PROT ASN 229 HD22 ) 0.20307 ( PROT ASN 229 C ) 0.25384 ( PROT ASN 229 O ) 0.25384 ( PROT GLU 230 N ) 0.25384 ( PROT GLU 230 H ) 0.20307 ( PROT GLU 230 CA ) 0.25384 ( PROT GLU 230 CB ) 0.20307 ( PROT GLU 230 CG ) 0.20307 ( PROT GLU 230 CD ) 0.20307 ( PROT GLU 230 OE1 ) 0.20307 ( PROT GLU 230 OE2 ) 0.20307 ( PROT GLU 230 C ) 0.25384 ( PROT GLU 230 O ) 0.25384 ( PROT THR 231 N ) 0.25384 ( PROT THR 231 H ) 0.20307 ( PROT THR 231 CA ) 0.25384 ( PROT THR 231 CB ) 0.20307 ( PROT THR 231 OG1 ) 0.20307 ( PROT THR 231 HG1 ) 0.20307 ( PROT THR 231 CG2 ) 0.20307 ( PROT THR 231 C ) 0.25384 ( PROT THR 231 O ) 0.25384 ( PROT TRP 232 N ) 0.25384 ( PROT TRP 232 H ) 0.20307 ( PROT TRP 232 CA ) 0.25384 ( PROT TRP 232 CB ) 0.20307 ( PROT TRP 232 CG ) 0.20307 ( PROT TRP 232 CD2 ) 0.20307 ( PROT TRP 232 CE2 ) 0.20307 ( PROT TRP 232 CE3 ) 0.20307 ( PROT TRP 232 CD1 ) 0.20307 ( PROT TRP 232 NE1 ) 0.20307 ( PROT TRP 232 HE1 ) 0.20307 ( PROT TRP 232 CZ2 ) 0.20307 ( PROT TRP 232 CZ3 ) 0.20307 ( PROT TRP 232 CH2 ) 0.20307 ( PROT TRP 232 C ) 0.25384 ( PROT TRP 232 O ) 0.25384 ( PROT GLY 233 N ) 0.25384 ( PROT GLY 233 H ) 0.20307 ( PROT GLY 233 CA ) 0.25384 ( PROT GLY 233 C ) 0.25384 ( PROT GLY 233 O ) 0.25384 ( PROT VAL 234 N ) 0.25384 ( PROT VAL 234 H ) 0.20307 ( PROT VAL 234 CA ) 0.25384 ( PROT VAL 234 CB ) 0.20307 ( PROT VAL 234 CG1 ) 0.20307 ( PROT VAL 234 CG2 ) 0.20307 ( PROT VAL 234 C ) 0.25384 ( PROT VAL 234 O ) 0.25384 ( PROT THR 235 N ) 0.25384 ( PROT THR 235 H ) 0.20307 ( PROT THR 235 CA ) 0.25384 ( PROT THR 235 CB ) 0.20307 ( PROT THR 235 OG1 ) 0.20307 ( PROT THR 235 HG1 ) 0.20307 ( PROT THR 235 CG2 ) 0.20307 ( PROT THR 235 C ) 0.25384 ( PROT THR 235 O ) 0.25384 ( PROT LYS 236 N ) 0.25384 ( PROT LYS 236 H ) 0.20307 ( PROT LYS 236 CA ) 0.25384 ( PROT LYS 236 CB ) 0.20307 ( PROT LYS 236 CG ) 0.20307 ( PROT LYS 236 CD ) 0.20307 ( PROT LYS 236 CE ) 0.20307 ( PROT LYS 236 NZ ) 0.20307 ( PROT LYS 236 HZ1 ) 0.20307 ( PROT LYS 236 HZ2 ) 0.20307 ( PROT LYS 236 HZ3 ) 0.20307 ( PROT LYS 236 C ) 0.25384 ( PROT LYS 236 O ) 0.25384 ( PROT ALA 237 N ) 0.25384 ( PROT ALA 237 H ) 0.20307 ( PROT ALA 237 CA ) 0.25384 ( PROT ALA 237 CB ) 0.20307 ( PROT ALA 237 C ) 0.25384 ( PROT ALA 237 O ) 0.25384 ( PROT ALA 238 N ) 0.25384 ( PROT ALA 238 H ) 0.20307 ( PROT ALA 238 CA ) 0.25384 ( PROT ALA 238 CB ) 0.20307 ( PROT ALA 238 C ) 0.25384 ( PROT ALA 238 O ) 0.25384 ( PROT GLU 239 N ) 0.25384 ( PROT GLU 239 H ) 0.20307 ( PROT GLU 239 CA ) 0.25384 ( PROT GLU 239 CB ) 0.20307 ( PROT GLU 239 CG ) 0.20307 ( PROT GLU 239 CD ) 0.20307 ( PROT GLU 239 OE1 ) 0.20307 ( PROT GLU 239 OE2 ) 0.20307 ( PROT GLU 239 C ) 0.25384 ( PROT GLU 239 O ) 0.25384 ( PROT LYS 240 N ) 0.25384 ( PROT LYS 240 H ) 0.20307 ( PROT LYS 240 CA ) 0.25384 ( PROT LYS 240 CB ) 0.20307 ( PROT LYS 240 CG ) 0.20307 ( PROT LYS 240 CD ) 0.20307 ( PROT LYS 240 CE ) 0.20307 ( PROT LYS 240 NZ ) 0.20307 ( PROT LYS 240 HZ1 ) 0.20307 ( PROT LYS 240 HZ2 ) 0.20307 ( PROT LYS 240 HZ3 ) 0.20307 ( PROT LYS 240 C ) 0.25384 ( PROT LYS 240 O ) 0.25384 ( PROT GLN 241 N ) 0.25384 ( PROT GLN 241 H ) 0.20307 ( PROT GLN 241 CA ) 0.25384 ( PROT GLN 241 CB ) 0.20307 ( PROT GLN 241 CG ) 0.20307 ( PROT GLN 241 CD ) 0.20307 ( PROT GLN 241 OE1 ) 0.20307 ( PROT GLN 241 NE2 ) 0.20307 ( PROT GLN 241 HE21 ) 0.20307 ( PROT GLN 241 HE22 ) 0.20307 ( PROT GLN 241 C ) 0.25384 ( PROT GLN 241 O ) 0.25384 ( PROT MET 242 N ) 0.25384 ( PROT MET 242 H ) 0.20307 ( PROT MET 242 CA ) 0.25384 ( PROT MET 242 CB ) 0.20307 ( PROT MET 242 CG ) 0.20307 ( PROT MET 242 SD ) 0.20307 ( PROT MET 242 CE ) 0.20307 ( PROT MET 242 C ) 0.25384 ( PROT MET 242 O ) 0.25384 ( PROT LYS 243 N ) 0.25384 ( PROT LYS 243 H ) 0.20307 ( PROT LYS 243 CA ) 0.25384 ( PROT LYS 243 CB ) 0.20307 ( PROT LYS 243 CG ) 0.20307 ( PROT LYS 243 CD ) 0.20307 ( PROT LYS 243 CE ) 0.20307 ( PROT LYS 243 NZ ) 0.20307 ( PROT LYS 243 HZ1 ) 0.20307 ( PROT LYS 243 HZ2 ) 0.20307 ( PROT LYS 243 HZ3 ) 0.20307 ( PROT LYS 243 C ) 0.25384 ( PROT LYS 243 O ) 0.25384 ( PROT ASP 244 N ) 0.25384 ( PROT ASP 244 H ) 0.20307 ( PROT ASP 244 CA ) 0.25384 ( PROT ASP 244 CB ) 0.20307 ( PROT ASP 244 CG ) 0.20307 ( PROT ASP 244 OD1 ) 0.20307 ( PROT ASP 244 OD2 ) 0.20307 ( PROT ASP 244 C ) 0.25384 ( PROT ASP 244 O ) 0.25384 ( PROT LYS 245 N ) 0.25384 ( PROT LYS 245 H ) 0.20307 ( PROT LYS 245 CA ) 0.25384 ( PROT LYS 245 CB ) 0.20307 ( PROT LYS 245 CG ) 0.20307 ( PROT LYS 245 CD ) 0.20307 ( PROT LYS 245 CE ) 0.20307 ( PROT LYS 245 NZ ) 0.20307 ( PROT LYS 245 HZ1 ) 0.20307 ( PROT LYS 245 HZ2 ) 0.20307 ( PROT LYS 245 HZ3 ) 0.20307 ( PROT LYS 245 C ) 0.25384 ( PROT LYS 245 O ) 0.25384 ( PROT GLN 246 N ) 0.25384 ( PROT GLN 246 H ) 0.20307 ( PROT GLN 246 CA ) 0.25384 ( PROT GLN 246 CB ) 0.20307 ( PROT GLN 246 CG ) 0.20307 ( PROT GLN 246 CD ) 0.20307 ( PROT GLN 246 OE1 ) 0.20307 ( PROT GLN 246 NE2 ) 0.20307 ( PROT GLN 246 HE21 ) 0.20307 ( PROT GLN 246 HE22 ) 0.20307 ( PROT GLN 246 C ) 0.25384 ( PROT GLN 246 O ) 0.25384 ( PROT ASP 247 N ) 0.25384 ( PROT ASP 247 H ) 0.20307 ( PROT ASP 247 CA ) 0.25384 ( PROT ASP 247 CB ) 0.20307 ( PROT ASP 247 CG ) 0.20307 ( PROT ASP 247 OD1 ) 0.20307 ( PROT ASP 247 OD2 ) 0.20307 ( PROT ASP 247 C ) 0.25384 ( PROT ASP 247 O ) 0.25384 ( PROT GLU 248 N ) 0.25384 ( PROT GLU 248 H ) 0.20307 ( PROT GLU 248 CA ) 0.25384 ( PROT GLU 248 CB ) 0.20307 ( PROT GLU 248 CG ) 0.20307 ( PROT GLU 248 CD ) 0.20307 ( PROT GLU 248 OE1 ) 0.20307 ( PROT GLU 248 OE2 ) 0.20307 ( PROT GLU 248 C ) 0.25384 ( PROT GLU 248 O ) 0.25384 ( PROT GLU 249 N ) 0.25384 ( PROT GLU 249 H ) 0.20307 ( PROT GLU 249 CA ) 0.25384 ( PROT GLU 249 CB ) 0.20307 ( PROT GLU 249 CG ) 0.20307 ( PROT GLU 249 CD ) 0.20307 ( PROT GLU 249 OE1 ) 0.20307 ( PROT GLU 249 OE2 ) 0.20307 ( PROT GLU 249 C ) 0.25384 ( PROT GLU 249 OT1 ) 0.20307 ( PROT GLU 249 OT2 ) 0.20307 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35883 35.19685 108.53911 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00115 0.00217 0.00014 ROTATION MATRIX 1.000000 -0.000257 -0.000075 0.000257 1.000000 -0.000100 0.000075 0.000100 1.000000 AXIS OF ROTATION IS -0.349306 0.262743 -0.899417 ANGLE IS 0.02 TOTAL SQUARE DIFF IS 977.4849 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.633716 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.6337" Parameter: A <- "0.6337" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41674 35.26280 108.71401 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00431 0.01185 -0.00006 ROTATION MATRIX 1.000000 -0.000771 -0.000593 0.000771 1.000000 -0.000557 0.000594 0.000556 1.000000 AXIS OF ROTATION IS -0.496534 0.529519 -0.687797 ANGLE IS 0.06 TOTAL SQUARE DIFF IS 86.3422 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.588860 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.6337" RDCMND substituted energy or value "?RMS" to " 0.5889" Parameter: A <- "0.6337 0.5889" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *9600 0.6337 0.5889 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 335.82" Parameter: H <- "335.82" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3139.63897 335.82409 0.26158 ENER INTERN> 67.39554 327.38186 0.00000 257.81773 49.24332 ENER EXTERN> -2317.49400 -1523.98342 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3139.64" Parameter: B <- "-3139.64" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1523.98" Parameter: C <- "-1523.98" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2317.49" Parameter: C <- "-3841.47" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3841.47" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 67.40" Parameter: D <- "67.40" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 327.38" Parameter: D <- " 394.78" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 257.82" Parameter: D <- " 652.60" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 49.24" Parameter: D <- " 701.84" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 701.84" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 9600 ENER= -3139.64 GRMS= 0.26 ELEC= -1523.98 VDW= -2317.49 RDTITL> *EXTERNAL= -3841.47 INTERNAL= 701.84 USER= 0.00 HARM= 335.82 RDTITL> *BOND= 67.40 ANGL= 327.38 DIHE= 257.82 IMPR= 49.24 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "9600" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_9600.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_9600.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 9600 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 9600 ENER= -3139.64 GRMS= 0.26 ELEC= -1523.98 VDW= -2317.49 RDTITL> *EXTERNAL= -3841.47 INTERNAL= 701.84 USER= 0.00 HARM= 335.82 RDTITL> *BOND= 67.40 ANGL= 327.38 DIHE= 257.82 IMPR= 49.24 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "9600" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_9600.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_9600.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 9600 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 9600 ENER= -3139.64 GRMS= 0.26 ELEC= -1523.98 VDW= -2317.49 RDTITL> *EXTERNAL= -3841.47 INTERNAL= 701.84 USER= 0.00 HARM= 335.82 RDTITL> *BOND= 67.40 ANGL= 327.38 DIHE= 257.82 IMPR= 49.24 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 9600 0.6337 0.5889 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "9600" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 506743 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37211 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2921.15006 -218.48892 0.11298 0.02000 MINI INTERN> 67.39554 327.38186 0.00000 257.81773 49.24332 MINI EXTERN> -2317.49400 -1523.98342 0.00000 0.00000 0.00000 MINI CONSTR> 218.48892 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2861.81888 -59.33118 7.14479 0.00360 MINI INTERN> 120.23592 328.83651 0.00000 259.35581 52.08066 MINI EXTERN> -2316.68784 -1531.71230 0.00000 0.00000 0.00000 MINI CONSTR> 226.07237 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37209 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -2922.90125 61.08237 0.41708 0.00065 MINI INTERN> 66.18196 326.16829 0.00000 259.31248 50.25602 MINI EXTERN> -2317.98118 -1532.90816 0.00000 0.00000 0.00000 MINI CONSTR> 226.06934 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2923.53369 0.63244 0.40837 0.00028 MINI INTERN> 65.75819 326.57374 0.00000 259.32447 49.89624 MINI EXTERN> -2318.54244 -1532.50973 0.00000 0.00000 0.00000 MINI CONSTR> 225.96584 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507441 ATOM PAIRS WERE FOUND FOR ATOM LIST 37206 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -2923.97545 0.44176 0.13558 0.00012 MINI INTERN> 66.11476 325.98209 0.00000 259.28410 49.85929 MINI EXTERN> -2318.82200 -1532.35880 0.00000 0.00000 0.00000 MINI CONSTR> 225.96512 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2924.12446 0.14901 0.13260 0.00013 MINI INTERN> 66.13204 325.95101 0.00000 259.26277 49.77164 MINI EXTERN> -2318.96208 -1532.30153 0.00000 0.00000 0.00000 MINI CONSTR> 226.02169 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507449 ATOM PAIRS WERE FOUND FOR ATOM LIST 37207 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -2924.20749 0.08303 0.17478 0.00013 MINI INTERN> 66.23946 325.84605 0.00000 259.23655 49.73483 MINI EXTERN> -2319.05426 -1532.30249 0.00000 0.00000 0.00000 MINI CONSTR> 226.09237 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2924.33367 0.12618 0.05617 0.00006 MINI INTERN> 66.06909 325.96386 0.00000 259.21652 49.66916 MINI EXTERN> -2319.10806 -1532.32262 0.00000 0.00000 0.00000 MINI CONSTR> 226.17838 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507446 ATOM PAIRS WERE FOUND FOR ATOM LIST 37205 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -2924.40763 0.07396 0.05239 0.00006 MINI INTERN> 66.08168 325.95165 0.00000 259.18796 49.64013 MINI EXTERN> -2319.16322 -1532.37272 0.00000 0.00000 0.00000 MINI CONSTR> 226.26689 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2924.47423 0.06660 0.05108 0.00006 MINI INTERN> 66.09110 325.95012 0.00000 259.16020 49.61618 MINI EXTERN> -2319.21219 -1532.43850 0.00000 0.00000 0.00000 MINI CONSTR> 226.35886 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507443 ATOM PAIRS WERE FOUND FOR ATOM LIST 37203 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -2924.54155 0.06732 0.07737 0.00006 MINI INTERN> 66.07868 325.98090 0.00000 259.13021 49.58868 MINI EXTERN> -2319.26249 -1532.52788 0.00000 0.00000 0.00000 MINI CONSTR> 226.47035 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2924.60147 0.05992 0.04687 0.00006 MINI INTERN> 66.11138 325.95345 0.00000 259.10351 49.57811 MINI EXTERN> -2319.30434 -1532.60504 0.00000 0.00000 0.00000 MINI CONSTR> 226.56146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507439 ATOM PAIRS WERE FOUND FOR ATOM LIST 37203 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -2924.66151 0.06005 0.09441 0.00007 MINI INTERN> 66.06591 326.00580 0.00000 259.07354 49.55273 MINI EXTERN> -2319.34842 -1532.69652 0.00000 0.00000 0.00000 MINI CONSTR> 226.68544 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2924.71690 0.05539 0.09807 0.00007 MINI INTERN> 66.11170 325.99688 0.00000 259.05114 49.54600 MINI EXTERN> -2319.39162 -1532.82181 0.00000 0.00000 0.00000 MINI CONSTR> 226.79081 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507440 ATOM PAIRS WERE FOUND FOR ATOM LIST 37201 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -2924.77006 0.05316 0.10433 0.00007 MINI INTERN> 66.06647 326.02041 0.00000 259.02561 49.53146 MINI EXTERN> -2319.42523 -1532.88824 0.00000 0.00000 0.00000 MINI CONSTR> 226.89945 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2924.82149 0.05143 0.11127 0.00007 MINI INTERN> 66.09942 326.02835 0.00000 259.00588 49.52391 MINI EXTERN> -2319.46620 -1533.02107 0.00000 0.00000 0.00000 MINI CONSTR> 227.00821 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507444 ATOM PAIRS WERE FOUND FOR ATOM LIST 37199 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -2924.87198 0.05049 0.11511 0.00008 MINI INTERN> 66.05828 326.04465 0.00000 258.98343 49.51388 MINI EXTERN> -2319.49741 -1533.09247 0.00000 0.00000 0.00000 MINI CONSTR> 227.11765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2924.92064 0.04866 0.12659 0.00008 MINI INTERN> 66.10078 326.04990 0.00000 258.96570 49.50819 MINI EXTERN> -2319.53869 -1533.23580 0.00000 0.00000 0.00000 MINI CONSTR> 227.22929 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507440 ATOM PAIRS WERE FOUND FOR ATOM LIST 37197 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -2924.96985 0.04922 0.12288 0.00008 MINI INTERN> 66.05137 326.04873 0.00000 258.94414 49.50185 MINI EXTERN> -2319.56535 -1533.28573 0.00000 0.00000 0.00000 MINI CONSTR> 227.33513 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2925.01764 0.04779 0.12561 0.00009 MINI INTERN> 66.10369 326.05709 0.00000 258.93027 49.49751 MINI EXTERN> -2319.60664 -1533.44440 0.00000 0.00000 0.00000 MINI CONSTR> 227.44485 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507442 ATOM PAIRS WERE FOUND FOR ATOM LIST 37195 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -2925.06524 0.04760 0.12217 0.00009 MINI INTERN> 66.04079 326.07583 0.00000 258.91222 49.48989 MINI EXTERN> -2319.63269 -1533.50596 0.00000 0.00000 0.00000 MINI CONSTR> 227.55468 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -2925.12766 0.06242 0.04262 0.00004 MINI INTERN> 66.19286 325.95197 0.00000 258.89058 49.50203 MINI EXTERN> -2319.67898 -1533.64424 0.00000 0.00000 0.00000 MINI CONSTR> 227.65812 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507444 ATOM PAIRS WERE FOUND FOR ATOM LIST 37190 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -2925.15270 0.02504 0.14105 0.00010 MINI INTERN> 66.01882 326.09130 0.00000 258.88122 49.48030 MINI EXTERN> -2319.69648 -1533.70429 0.00000 0.00000 0.00000 MINI CONSTR> 227.77643 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -2925.18883 0.03614 0.17555 0.00010 MINI INTERN> 66.18320 326.04361 0.00000 258.86920 49.48521 MINI EXTERN> -2319.74701 -1533.90876 0.00000 0.00000 0.00000 MINI CONSTR> 227.88572 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507450 ATOM PAIRS WERE FOUND FOR ATOM LIST 37188 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -2925.26209 0.07326 0.04931 0.00004 MINI INTERN> 66.20876 325.93949 0.00000 258.84696 49.49319 MINI EXTERN> -2319.77698 -1533.95887 0.00000 0.00000 0.00000 MINI CONSTR> 227.98535 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -2925.30117 0.03908 0.04031 0.00004 MINI INTERN> 66.19528 325.95260 0.00000 258.83688 49.48906 MINI EXTERN> -2319.80377 -1534.05088 0.00000 0.00000 0.00000 MINI CONSTR> 228.07966 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507451 ATOM PAIRS WERE FOUND FOR ATOM LIST 37187 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -2925.34550 0.04433 0.03815 0.00005 MINI INTERN> 66.18585 325.95782 0.00000 258.82469 49.48559 MINI EXTERN> -2319.83510 -1534.15476 0.00000 0.00000 0.00000 MINI CONSTR> 228.19043 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -2925.39075 0.04525 0.04025 0.00005 MINI INTERN> 66.19628 325.95116 0.00000 258.81208 49.48374 MINI EXTERN> -2319.86959 -1534.27047 0.00000 0.00000 0.00000 MINI CONSTR> 228.30606 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507452 ATOM PAIRS WERE FOUND FOR ATOM LIST 37195 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -2925.43231 0.04156 0.04180 0.00005 MINI INTERN> 66.20078 325.94483 0.00000 258.80063 49.48206 MINI EXTERN> -2319.90079 -1534.37322 0.00000 0.00000 0.00000 MINI CONSTR> 228.41338 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -2925.47421 0.04190 0.03866 0.00005 MINI INTERN> 66.18998 325.95032 0.00000 258.79039 49.47912 MINI EXTERN> -2319.93089 -1534.47443 0.00000 0.00000 0.00000 MINI CONSTR> 228.52130 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507455 ATOM PAIRS WERE FOUND FOR ATOM LIST 37195 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -2925.51814 0.04393 0.07214 0.00005 MINI INTERN> 66.25935 325.90062 0.00000 258.77561 49.48262 MINI EXTERN> -2319.97313 -1534.61336 0.00000 0.00000 0.00000 MINI CONSTR> 228.65016 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -2925.56023 0.04209 0.05685 0.00006 MINI INTERN> 66.20947 325.92344 0.00000 258.76694 49.47759 MINI EXTERN> -2319.99826 -1534.69349 0.00000 0.00000 0.00000 MINI CONSTR> 228.75409 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507458 ATOM PAIRS WERE FOUND FOR ATOM LIST 37196 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -2925.59537 0.03514 0.08120 0.00006 MINI INTERN> 66.27108 325.88368 0.00000 258.75580 49.48057 MINI EXTERN> -2320.03374 -1534.81384 0.00000 0.00000 0.00000 MINI CONSTR> 228.86108 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -2925.64069 0.04532 0.05028 0.00006 MINI INTERN> 66.21462 325.92405 0.00000 258.74977 49.47403 MINI EXTERN> -2320.06048 -1534.91067 0.00000 0.00000 0.00000 MINI CONSTR> 228.96798 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507452 ATOM PAIRS WERE FOUND FOR ATOM LIST 37198 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -2925.67498 0.03429 0.09437 0.00006 MINI INTERN> 66.24247 325.88411 0.00000 258.73666 49.47634 MINI EXTERN> -2320.09334 -1535.00488 0.00000 0.00000 0.00000 MINI CONSTR> 229.08367 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -2925.71081 0.03583 0.09648 0.00006 MINI INTERN> 66.27784 325.86316 0.00000 258.72816 49.47733 MINI EXTERN> -2320.12531 -1535.11699 0.00000 0.00000 0.00000 MINI CONSTR> 229.18501 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507449 ATOM PAIRS WERE FOUND FOR ATOM LIST 37200 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -2925.74623 0.03541 0.10555 0.00007 MINI INTERN> 66.30865 325.86157 0.00000 258.72211 49.47653 MINI EXTERN> -2320.15863 -1535.24492 0.00000 0.00000 0.00000 MINI CONSTR> 229.28847 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -2925.78233 0.03611 0.10002 0.00007 MINI INTERN> 66.26945 325.85732 0.00000 258.71251 49.47467 MINI EXTERN> -2320.18072 -1535.30059 0.00000 0.00000 0.00000 MINI CONSTR> 229.38502 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507453 ATOM PAIRS WERE FOUND FOR ATOM LIST 37203 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -2925.81622 0.03388 0.11024 0.00007 MINI INTERN> 66.29765 325.87319 0.00000 258.70930 49.47260 MINI EXTERN> -2320.21408 -1535.43981 0.00000 0.00000 0.00000 MINI CONSTR> 229.48493 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -2925.85078 0.03456 0.10732 0.00007 MINI INTERN> 66.31287 325.85038 0.00000 258.70058 49.47356 MINI EXTERN> -2320.24202 -1535.52832 0.00000 0.00000 0.00000 MINI CONSTR> 229.58218 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507461 ATOM PAIRS WERE FOUND FOR ATOM LIST 37205 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -2925.88510 0.03432 0.10642 0.00008 MINI INTERN> 66.29658 325.83097 0.00000 258.69057 49.47358 MINI EXTERN> -2320.26623 -1535.59107 0.00000 0.00000 0.00000 MINI CONSTR> 229.68049 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -2925.93061 0.04551 0.03634 0.00003 MINI INTERN> 66.12398 325.96103 0.00000 258.69337 49.45812 MINI EXTERN> -2320.28129 -1535.65743 0.00000 0.00000 0.00000 MINI CONSTR> 229.77161 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507468 ATOM PAIRS WERE FOUND FOR ATOM LIST 37207 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -2925.94874 0.01813 0.12152 0.00008 MINI INTERN> 66.31177 325.80992 0.00000 258.67614 49.47329 MINI EXTERN> -2320.32159 -1535.77389 0.00000 0.00000 0.00000 MINI CONSTR> 229.87563 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -2925.97677 0.02803 0.14809 0.00009 MINI INTERN> 66.31679 325.86398 0.00000 258.67746 49.46775 MINI EXTERN> -2320.35402 -1535.92272 0.00000 0.00000 0.00000 MINI CONSTR> 229.97400 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507473 ATOM PAIRS WERE FOUND FOR ATOM LIST 37216 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -2926.03107 0.05430 0.04129 0.00004 MINI INTERN> 66.10078 325.96639 0.00000 258.67527 49.45411 MINI EXTERN> -2320.36204 -1535.92909 0.00000 0.00000 0.00000 MINI CONSTR> 230.06351 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -2926.04254 0.01147 0.13280 0.00009 MINI INTERN> 66.34675 325.77872 0.00000 258.65675 49.47339 MINI EXTERN> -2320.40429 -1536.05454 0.00000 0.00000 0.00000 MINI CONSTR> 230.16069 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507474 ATOM PAIRS WERE FOUND FOR ATOM LIST 37218 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -2926.09797 0.05543 0.04600 0.00004 MINI INTERN> 66.08407 325.96993 0.00000 258.66350 49.45156 MINI EXTERN> -2320.41659 -1536.11190 0.00000 0.00000 0.00000 MINI CONSTR> 230.26147 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -2926.12773 0.02976 0.03263 0.00004 MINI INTERN> 66.11981 325.93809 0.00000 258.65678 49.45411 MINI EXTERN> -2320.44280 -1536.19883 0.00000 0.00000 0.00000 MINI CONSTR> 230.34511 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507481 ATOM PAIRS WERE FOUND FOR ATOM LIST 37216 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -2926.16172 0.03399 0.03492 0.00004 MINI INTERN> 66.10487 325.94310 0.00000 258.65108 49.45247 MINI EXTERN> -2320.47023 -1536.28987 0.00000 0.00000 0.00000 MINI CONSTR> 230.44685 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -2926.19431 0.03259 0.05823 0.00004 MINI INTERN> 66.06069 325.97994 0.00000 258.64756 49.44769 MINI EXTERN> -2320.49739 -1536.38618 0.00000 0.00000 0.00000 MINI CONSTR> 230.55338 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507484 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -2926.22504 0.03073 0.04864 0.00005 MINI INTERN> 66.06691 325.95995 0.00000 258.64081 49.44868 MINI EXTERN> -2320.52182 -1536.46098 0.00000 0.00000 0.00000 MINI CONSTR> 230.64140 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -2926.25418 0.02914 0.05262 0.00005 MINI INTERN> 66.05415 325.96863 0.00000 258.63660 49.44703 MINI EXTERN> -2320.54647 -1536.54549 0.00000 0.00000 0.00000 MINI CONSTR> 230.73137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507490 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -2926.28444 0.03026 0.05394 0.00005 MINI INTERN> 66.06180 325.96618 0.00000 258.63200 49.44666 MINI EXTERN> -2320.57360 -1536.64123 0.00000 0.00000 0.00000 MINI CONSTR> 230.82375 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -2926.31061 0.02617 0.07399 0.00005 MINI INTERN> 66.00990 325.99378 0.00000 258.62801 49.44274 MINI EXTERN> -2320.59447 -1536.70517 0.00000 0.00000 0.00000 MINI CONSTR> 230.91461 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507502 ATOM PAIRS WERE FOUND FOR ATOM LIST 37216 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -2926.33893 0.02832 0.08400 0.00005 MINI INTERN> 66.04168 325.98779 0.00000 258.62427 49.44318 MINI EXTERN> -2320.62416 -1536.81812 0.00000 0.00000 0.00000 MINI CONSTR> 231.00643 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -2926.36596 0.02703 0.08651 0.00006 MINI INTERN> 66.01672 325.99943 0.00000 258.62025 49.44117 MINI EXTERN> -2320.64627 -1536.88968 0.00000 0.00000 0.00000 MINI CONSTR> 231.09243 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507504 ATOM PAIRS WERE FOUND FOR ATOM LIST 37218 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -2926.39332 0.02736 0.08651 0.00006 MINI INTERN> 65.98405 326.00907 0.00000 258.61561 49.43917 MINI EXTERN> -2320.66721 -1536.95245 0.00000 0.00000 0.00000 MINI CONSTR> 231.17845 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -2926.42218 0.02886 0.09223 0.00006 MINI INTERN> 65.96640 326.00935 0.00000 258.61001 49.43820 MINI EXTERN> -2320.69137 -1537.02713 0.00000 0.00000 0.00000 MINI CONSTR> 231.27235 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507505 ATOM PAIRS WERE FOUND FOR ATOM LIST 37214 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -2926.44982 0.02763 0.08879 0.00006 MINI INTERN> 65.99390 326.00102 0.00000 258.60655 49.43886 MINI EXTERN> -2320.71815 -1537.12776 0.00000 0.00000 0.00000 MINI CONSTR> 231.35576 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -2926.47597 0.02615 0.09824 0.00006 MINI INTERN> 65.97890 325.97527 0.00000 258.59809 49.43996 MINI EXTERN> -2320.73811 -1537.17239 0.00000 0.00000 0.00000 MINI CONSTR> 231.44232 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507507 ATOM PAIRS WERE FOUND FOR ATOM LIST 37217 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -2926.50204 0.02607 0.09682 0.00007 MINI INTERN> 65.96170 325.98887 0.00000 258.59514 49.43808 MINI EXTERN> -2320.76052 -1537.25026 0.00000 0.00000 0.00000 MINI CONSTR> 231.52495 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -2926.52839 0.02636 0.09369 0.00007 MINI INTERN> 65.95225 326.00901 0.00000 258.59349 49.43588 MINI EXTERN> -2320.78487 -1537.34272 0.00000 0.00000 0.00000 MINI CONSTR> 231.60856 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507505 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -2926.56500 0.03661 0.03132 0.00003 MINI INTERN> 66.11711 325.86994 0.00000 258.58083 49.44933 MINI EXTERN> -2320.81862 -1537.45430 0.00000 0.00000 0.00000 MINI CONSTR> 231.69071 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -2926.57901 0.01400 0.10672 0.00007 MINI INTERN> 65.92249 326.01985 0.00000 258.58503 49.43349 MINI EXTERN> -2320.83035 -1537.49090 0.00000 0.00000 0.00000 MINI CONSTR> 231.78140 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507513 ATOM PAIRS WERE FOUND FOR ATOM LIST 37212 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -2926.60315 0.02414 0.12443 0.00008 MINI INTERN> 66.00993 325.98828 0.00000 258.58150 49.43709 MINI EXTERN> -2320.86368 -1537.62630 0.00000 0.00000 0.00000 MINI CONSTR> 231.87004 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -2926.62915 0.02600 0.11764 0.00008 MINI INTERN> 65.89973 326.03083 0.00000 258.57713 49.43124 MINI EXTERN> -2320.87667 -1537.64538 0.00000 0.00000 0.00000 MINI CONSTR> 231.95397 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507514 ATOM PAIRS WERE FOUND FOR ATOM LIST 37214 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -2926.67172 0.04257 0.03771 0.00003 MINI INTERN> 66.12911 325.84315 0.00000 258.56213 49.44961 MINI EXTERN> -2320.91510 -1537.77718 0.00000 0.00000 0.00000 MINI CONSTR> 232.03655 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -2926.69479 0.02306 0.02981 0.00004 MINI INTERN> 66.09806 325.86024 0.00000 258.55944 49.44731 MINI EXTERN> -2320.93308 -1537.83606 0.00000 0.00000 0.00000 MINI CONSTR> 232.10930 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507514 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -2926.71922 0.02443 0.03127 0.00004 MINI INTERN> 66.10253 325.85238 0.00000 258.55503 49.44757 MINI EXTERN> -2320.95546 -1537.91089 0.00000 0.00000 0.00000 MINI CONSTR> 232.18962 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -2926.74413 0.02491 0.04957 0.00004 MINI INTERN> 66.15210 325.81409 0.00000 258.54859 49.45095 MINI EXTERN> -2320.98298 -1538.00503 0.00000 0.00000 0.00000 MINI CONSTR> 232.27816 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507527 ATOM PAIRS WERE FOUND FOR ATOM LIST 37217 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -2926.76662 0.02249 0.03001 0.00004 MINI INTERN> 66.09329 325.85072 0.00000 258.54737 49.44672 MINI EXTERN> -2320.99770 -1538.05231 0.00000 0.00000 0.00000 MINI CONSTR> 232.34530 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -2926.79035 0.02373 0.05841 0.00004 MINI INTERN> 66.15574 325.79665 0.00000 258.53939 49.45153 MINI EXTERN> -2321.02553 -1538.14330 0.00000 0.00000 0.00000 MINI CONSTR> 232.43517 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507529 ATOM PAIRS WERE FOUND FOR ATOM LIST 37214 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -2926.81447 0.02411 0.04531 0.00004 MINI INTERN> 66.13720 325.81462 0.00000 258.53761 49.44948 MINI EXTERN> -2321.04573 -1538.21692 0.00000 0.00000 0.00000 MINI CONSTR> 232.50928 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -2926.83712 0.02266 0.05054 0.00004 MINI INTERN> 66.14417 325.80043 0.00000 258.53259 49.45031 MINI EXTERN> -2321.06696 -1538.28502 0.00000 0.00000 0.00000 MINI CONSTR> 232.58737 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507533 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -2926.86137 0.02424 0.04773 0.00005 MINI INTERN> 66.13898 325.80465 0.00000 258.52940 49.44951 MINI EXTERN> -2321.08903 -1538.36220 0.00000 0.00000 0.00000 MINI CONSTR> 232.66731 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -2926.88129 0.01992 0.06790 0.00005 MINI INTERN> 66.17331 325.76915 0.00000 258.52291 49.45247 MINI EXTERN> -2321.11139 -1538.43298 0.00000 0.00000 0.00000 MINI CONSTR> 232.74524 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507536 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -2926.90373 0.02244 0.07808 0.00005 MINI INTERN> 66.18741 325.77333 0.00000 258.52065 49.45202 MINI EXTERN> -2321.13608 -1538.52745 0.00000 0.00000 0.00000 MINI CONSTR> 232.82639 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -2926.92458 0.02086 0.08072 0.00005 MINI INTERN> 66.20041 325.75625 0.00000 258.51579 49.45323 MINI EXTERN> -2321.15641 -1538.59379 0.00000 0.00000 0.00000 MINI CONSTR> 232.89993 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507540 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -2926.94640 0.02182 0.07634 0.00005 MINI INTERN> 66.17152 325.75353 0.00000 258.51077 49.45257 MINI EXTERN> -2321.17219 -1538.63407 0.00000 0.00000 0.00000 MINI CONSTR> 232.97147 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -2926.96707 0.02067 0.08530 0.00005 MINI INTERN> 66.18339 325.77043 0.00000 258.51035 49.45126 MINI EXTERN> -2321.19615 -1538.73284 0.00000 0.00000 0.00000 MINI CONSTR> 233.04648 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507546 ATOM PAIRS WERE FOUND FOR ATOM LIST 37209 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -2926.98849 0.02142 0.08139 0.00006 MINI INTERN> 66.19651 325.74766 0.00000 258.50486 49.45293 MINI EXTERN> -2321.21574 -1538.79383 0.00000 0.00000 0.00000 MINI CONSTR> 233.11910 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -2927.00919 0.02070 0.08477 0.00006 MINI INTERN> 66.16543 325.74205 0.00000 258.49919 49.45241 MINI EXTERN> -2321.23122 -1538.82967 0.00000 0.00000 0.00000 MINI CONSTR> 233.19262 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507550 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -2927.03641 0.02721 0.02735 0.00003 MINI INTERN> 66.03031 325.85058 0.00000 258.50407 49.44153 MINI EXTERN> -2321.24326 -1538.87747 0.00000 0.00000 0.00000 MINI CONSTR> 233.25783 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -2927.04836 0.01196 0.09458 0.00006 MINI INTERN> 66.18956 325.71854 0.00000 258.49094 49.45407 MINI EXTERN> -2321.27163 -1538.96696 0.00000 0.00000 0.00000 MINI CONSTR> 233.33712 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507546 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -2927.06636 0.01800 0.11073 0.00007 MINI INTERN> 66.19556 325.75580 0.00000 258.49297 49.45110 MINI EXTERN> -2321.29591 -1539.07553 0.00000 0.00000 0.00000 MINI CONSTR> 233.40966 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -2927.08649 0.02013 0.10774 0.00007 MINI INTERN> 66.22822 325.71786 0.00000 258.48656 49.45432 MINI EXTERN> -2321.31596 -1539.13823 0.00000 0.00000 0.00000 MINI CONSTR> 233.48075 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507554 ATOM PAIRS WERE FOUND FOR ATOM LIST 37214 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -2927.11933 0.03285 0.03145 0.00003 MINI INTERN> 66.00363 325.85368 0.00000 258.49048 49.43973 MINI EXTERN> -2321.32027 -1539.13528 0.00000 0.00000 0.00000 MINI CONSTR> 233.54871 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -2927.13789 0.01855 0.02702 0.00003 MINI INTERN> 66.02003 325.83933 0.00000 258.48673 49.44087 MINI EXTERN> -2321.33873 -1539.19898 0.00000 0.00000 0.00000 MINI CONSTR> 233.61286 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507554 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -2927.15741 0.01953 0.02761 0.00003 MINI INTERN> 66.01293 325.84011 0.00000 258.48347 49.44044 MINI EXTERN> -2321.35691 -1539.25957 0.00000 0.00000 0.00000 MINI CONSTR> 233.68213 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -2927.17733 0.01992 0.02683 0.00003 MINI INTERN> 66.01264 325.83483 0.00000 258.47972 49.44058 MINI EXTERN> -2321.37572 -1539.32204 0.00000 0.00000 0.00000 MINI CONSTR> 233.75265 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507562 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -2927.19811 0.02078 0.04392 0.00003 MINI INTERN> 65.96854 325.86916 0.00000 258.47835 49.43695 MINI EXTERN> -2321.39513 -1539.38867 0.00000 0.00000 0.00000 MINI CONSTR> 233.83270 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -2927.21752 0.01941 0.03574 0.00004 MINI INTERN> 65.98170 325.84790 0.00000 258.47345 49.43855 MINI EXTERN> -2321.41296 -1539.44501 0.00000 0.00000 0.00000 MINI CONSTR> 233.89884 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507567 ATOM PAIRS WERE FOUND FOR ATOM LIST 37216 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -2927.23609 0.01857 0.03843 0.00004 MINI INTERN> 65.97088 325.85478 0.00000 258.47085 49.43762 MINI EXTERN> -2321.43078 -1539.50610 0.00000 0.00000 0.00000 MINI CONSTR> 233.96666 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -2927.25517 0.01908 0.04040 0.00004 MINI INTERN> 65.97409 325.85466 0.00000 258.46801 49.43748 MINI EXTERN> -2321.45021 -1539.57535 0.00000 0.00000 0.00000 MINI CONSTR> 234.03613 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507561 ATOM PAIRS WERE FOUND FOR ATOM LIST 37215 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -2927.27318 0.01801 0.04512 0.00004 MINI INTERN> 65.95435 325.86344 0.00000 258.46520 49.43624 MINI EXTERN> -2321.46681 -1539.62903 0.00000 0.00000 0.00000 MINI CONSTR> 234.10344 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -2927.29273 0.01955 0.04190 0.00004 MINI INTERN> 65.95600 325.85383 0.00000 258.46102 49.43678 MINI EXTERN> -2321.48508 -1539.68825 0.00000 0.00000 0.00000 MINI CONSTR> 234.17296 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507567 ATOM PAIRS WERE FOUND FOR ATOM LIST 37218 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -2927.30883 0.01610 0.06072 0.00004 MINI INTERN> 65.92276 325.88405 0.00000 258.46015 49.43373 MINI EXTERN> -2321.50213 -1539.74875 0.00000 0.00000 0.00000 MINI CONSTR> 234.24137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -2927.32694 0.01811 0.06921 0.00004 MINI INTERN> 65.90819 325.87578 0.00000 258.45511 49.43384 MINI EXTERN> -2321.51835 -1539.79330 0.00000 0.00000 0.00000 MINI CONSTR> 234.31179 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507566 ATOM PAIRS WERE FOUND FOR ATOM LIST 37214 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -2927.34387 0.01693 0.07123 0.00005 MINI INTERN> 65.89346 325.88811 0.00000 258.45317 49.43246 MINI EXTERN> -2321.53515 -1539.85208 0.00000 0.00000 0.00000 MINI CONSTR> 234.37618 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -2927.36144 0.01758 0.06837 0.00005 MINI INTERN> 65.91719 325.88368 0.00000 258.45122 49.43309 MINI EXTERN> -2321.55503 -1539.93047 0.00000 0.00000 0.00000 MINI CONSTR> 234.43888 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507565 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -2927.37818 0.01674 0.07524 0.00005 MINI INTERN> 65.90001 325.86817 0.00000 258.44533 49.43371 MINI EXTERN> -2321.56866 -1539.96077 0.00000 0.00000 0.00000 MINI CONSTR> 234.50403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -2927.37818 0.01674 0.07524 0.00006 STPD INTERN> 65.90001 325.86817 0.00000 258.44533 49.43371 STPD EXTERN> -2321.56866 -1539.96077 0.00000 0.00000 0.00000 STPD CONSTR> 234.50403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 507565 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 507565 ATOM PAIRS WERE FOUND FOR ATOM LIST 37213 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -2927.37818 0.01674 0.07524 0.00000 MINI INTERN> 65.90001 325.86817 0.00000 258.44533 49.43371 MINI EXTERN> -2321.56866 -1539.96077 0.00000 0.00000 0.00000 MINI CONSTR> 234.50403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2929.13985 1.76168 0.05233 0.10521 MINI INTERN> 65.84929 325.53413 0.00000 257.98169 49.52915 MINI EXTERN> -2324.86305 -1550.33363 0.00000 0.00000 0.00000 MINI CONSTR> 247.16256 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -2929.19414 0.05428 0.06923 0.01752 MINI INTERN> 65.69528 325.78852 0.00000 257.96942 49.46033 MINI EXTERN> -2324.42564 -1551.19202 0.00000 0.00000 0.00000 MINI CONSTR> 247.50997 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -2929.41018 0.21604 0.09183 0.08487 MINI INTERN> 65.33676 325.31034 0.00000 257.93265 49.37958 MINI EXTERN> -2324.19426 -1551.85768 0.00000 0.00000 0.00000 MINI CONSTR> 248.68244 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -2929.56825 0.15808 0.07325 0.04475 MINI INTERN> 65.41876 325.10100 0.00000 257.74735 49.42222 MINI EXTERN> -2324.68564 -1552.10094 0.00000 0.00000 0.00000 MINI CONSTR> 249.52901 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -2929.66375 0.09549 0.06861 0.03073 MINI INTERN> 65.53351 325.29460 0.00000 257.62276 49.47908 MINI EXTERN> -2325.18456 -1552.43979 0.00000 0.00000 0.00000 MINI CONSTR> 250.03066 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -2929.76104 0.09729 0.07229 0.04064 MINI INTERN> 65.44559 325.54318 0.00000 257.51974 49.49097 MINI EXTERN> -2325.60876 -1552.68779 0.00000 0.00000 0.00000 MINI CONSTR> 250.53604 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -2929.88144 0.12040 0.07726 0.05953 MINI INTERN> 65.57867 325.64790 0.00000 257.25650 49.51310 MINI EXTERN> -2325.79990 -1553.25070 0.00000 0.00000 0.00000 MINI CONSTR> 251.17299 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -2929.98018 0.09874 0.05873 0.03497 MINI INTERN> 65.68699 325.47758 0.00000 257.15011 49.52983 MINI EXTERN> -2325.78784 -1553.80453 0.00000 0.00000 0.00000 MINI CONSTR> 251.76769 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -2930.05008 0.06990 0.05516 0.03090 MINI INTERN> 65.68178 325.53230 0.00000 257.08494 49.57373 MINI EXTERN> -2325.85675 -1554.37569 0.00000 0.00000 0.00000 MINI CONSTR> 252.30961 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -2930.11583 0.06575 0.06055 0.03546 MINI INTERN> 65.69725 325.68436 0.00000 257.13494 49.54024 MINI EXTERN> -2325.94864 -1555.14450 0.00000 0.00000 0.00000 MINI CONSTR> 252.92052 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -2930.18131 0.06548 0.05598 0.03728 MINI INTERN> 65.53907 325.67919 0.00000 257.10594 49.56509 MINI EXTERN> -2326.24047 -1555.43249 0.00000 0.00000 0.00000 MINI CONSTR> 253.60236 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -2930.24746 0.06615 0.05177 0.03769 MINI INTERN> 65.44895 325.69934 0.00000 257.00255 49.53763 MINI EXTERN> -2326.38716 -1555.87283 0.00000 0.00000 0.00000 MINI CONSTR> 254.32406 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -2930.30785 0.06039 0.04776 0.03664 MINI INTERN> 65.52268 325.58952 0.00000 256.83798 49.54214 MINI EXTERN> -2326.66059 -1556.13313 0.00000 0.00000 0.00000 MINI CONSTR> 254.99356 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -2930.36490 0.05705 0.04766 0.03699 MINI INTERN> 65.53300 325.51889 0.00000 256.58686 49.60022 MINI EXTERN> -2326.84558 -1556.33235 0.00000 0.00000 0.00000 MINI CONSTR> 255.57405 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -2930.41914 0.05424 0.04951 0.03567 MINI INTERN> 65.51947 325.77406 0.00000 256.34861 49.59344 MINI EXTERN> -2326.85280 -1556.85489 0.00000 0.00000 0.00000 MINI CONSTR> 256.05296 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -2930.48398 0.06484 0.05821 0.05130 MINI INTERN> 65.66953 326.08054 0.00000 256.11863 49.53961 MINI EXTERN> -2327.15836 -1557.32620 0.00000 0.00000 0.00000 MINI CONSTR> 256.59227 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -2930.55226 0.06827 0.05201 0.04616 MINI INTERN> 65.69584 326.27192 0.00000 255.84743 49.57406 MINI EXTERN> -2327.23590 -1557.88216 0.00000 0.00000 0.00000 MINI CONSTR> 257.17656 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -2930.61131 0.05905 0.05059 0.04312 MINI INTERN> 65.77563 326.36878 0.00000 255.65626 49.58312 MINI EXTERN> -2327.26806 -1558.41986 0.00000 0.00000 0.00000 MINI CONSTR> 257.69282 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -2930.65576 0.04445 0.04174 0.03700 MINI INTERN> 65.72465 326.39027 0.00000 255.55875 49.62881 MINI EXTERN> -2327.39267 -1558.64145 0.00000 0.00000 0.00000 MINI CONSTR> 258.07587 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -2930.69298 0.03721 0.03777 0.02688 MINI INTERN> 65.69791 326.50742 0.00000 255.30350 49.64434 MINI EXTERN> -2327.56623 -1558.68816 0.00000 0.00000 0.00000 MINI CONSTR> 258.40823 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -2930.69298 0.03721 0.03777 0.02000 CONJ INTERN> 65.69791 326.50742 0.00000 255.30350 49.64434 CONJ EXTERN> -2327.56623 -1558.68816 0.00000 0.00000 0.00000 CONJ CONSTR> 258.40823 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "10200" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.13199 ( PROT GLY 1 HT2 ) 0.13199 ( PROT GLY 1 N ) 0.16499 ( PROT GLY 1 HT3 ) 0.13199 ( PROT GLY 1 CA ) 0.16499 ( PROT GLY 1 C ) 0.16499 ( PROT GLY 1 O ) 0.16499 ( PROT SER 2 N ) 0.16499 ( PROT SER 2 H ) 0.13199 ( PROT SER 2 CA ) 0.16499 ( PROT SER 2 CB ) 0.13199 ( PROT SER 2 OG ) 0.13199 ( PROT SER 2 HG ) 0.13199 ( PROT SER 2 C ) 0.16499 ( PROT SER 2 O ) 0.16499 ( PROT GLU 3 N ) 0.16499 ( PROT GLU 3 H ) 0.13199 ( PROT GLU 3 CA ) 0.16499 ( PROT GLU 3 CB ) 0.13199 ( PROT GLU 3 CG ) 0.13199 ( PROT GLU 3 CD ) 0.13199 ( PROT GLU 3 OE1 ) 0.13199 ( PROT GLU 3 OE2 ) 0.13199 ( PROT GLU 3 C ) 0.16499 ( PROT GLU 3 O ) 0.16499 ( PROT PRO 4 N ) 0.16499 ( PROT PRO 4 CD ) 0.13199 ( PROT PRO 4 CA ) 0.16499 ( PROT PRO 4 CB ) 0.13199 ( PROT PRO 4 CG ) 0.13199 ( PROT PRO 4 C ) 0.16499 ( PROT PRO 4 O ) 0.16499 ( PROT ALA 5 N ) 0.16499 ( PROT ALA 5 H ) 0.13199 ( PROT ALA 5 CA ) 0.16499 ( PROT ALA 5 CB ) 0.13199 ( PROT ALA 5 C ) 0.16499 ( PROT ALA 5 O ) 0.16499 ( PROT VAL 6 N ) 0.16499 ( PROT VAL 6 H ) 0.13199 ( PROT VAL 6 CA ) 0.16499 ( PROT VAL 6 CB ) 0.13199 ( PROT VAL 6 CG1 ) 0.13199 ( PROT VAL 6 CG2 ) 0.13199 ( PROT VAL 6 C ) 0.16499 ( PROT VAL 6 O ) 0.16499 ( PROT TYR 7 N ) 0.16499 ( PROT TYR 7 H ) 0.13199 ( PROT TYR 7 CA ) 0.16499 ( PROT TYR 7 CB ) 0.13199 ( PROT TYR 7 CG ) 0.13199 ( PROT TYR 7 CD1 ) 0.13199 ( PROT TYR 7 CE1 ) 0.13199 ( PROT TYR 7 CD2 ) 0.13199 ( PROT TYR 7 CE2 ) 0.13199 ( PROT TYR 7 CZ ) 0.13199 ( PROT TYR 7 OH ) 0.13199 ( PROT TYR 7 HH ) 0.13199 ( PROT TYR 7 C ) 0.16499 ( PROT TYR 7 O ) 0.16499 ( PROT PHE 8 N ) 0.16499 ( PROT PHE 8 H ) 0.13199 ( PROT PHE 8 CA ) 0.16499 ( PROT PHE 8 CB ) 0.13199 ( PROT PHE 8 CG ) 0.13199 ( PROT PHE 8 CD1 ) 0.13199 ( PROT PHE 8 CD2 ) 0.13199 ( PROT PHE 8 CE1 ) 0.13199 ( PROT PHE 8 CE2 ) 0.13199 ( PROT PHE 8 CZ ) 0.13199 ( PROT PHE 8 C ) 0.16499 ( PROT PHE 8 O ) 0.16499 ( PROT LYS 9 N ) 0.16499 ( PROT LYS 9 H ) 0.13199 ( PROT LYS 9 CA ) 0.16499 ( PROT LYS 9 CB ) 0.13199 ( PROT LYS 9 CG ) 0.13199 ( PROT LYS 9 CD ) 0.13199 ( PROT LYS 9 CE ) 0.13199 ( PROT LYS 9 NZ ) 0.13199 ( PROT LYS 9 HZ1 ) 0.13199 ( PROT LYS 9 HZ2 ) 0.13199 ( PROT LYS 9 HZ3 ) 0.13199 ( PROT LYS 9 C ) 0.16499 ( PROT LYS 9 O ) 0.16499 ( PROT GLU 10 N ) 0.16499 ( PROT GLU 10 H ) 0.13199 ( PROT GLU 10 CA ) 0.16499 ( PROT GLU 10 CB ) 0.13199 ( PROT GLU 10 CG ) 0.13199 ( PROT GLU 10 CD ) 0.13199 ( PROT GLU 10 OE1 ) 0.13199 ( PROT GLU 10 OE2 ) 0.13199 ( PROT GLU 10 C ) 0.16499 ( PROT GLU 10 O ) 0.16499 ( PROT GLN 11 N ) 0.16499 ( PROT GLN 11 H ) 0.13199 ( PROT GLN 11 CA ) 0.16499 ( PROT GLN 11 CB ) 0.13199 ( PROT GLN 11 CG ) 0.13199 ( PROT GLN 11 CD ) 0.13199 ( PROT GLN 11 OE1 ) 0.13199 ( PROT GLN 11 NE2 ) 0.13199 ( PROT GLN 11 HE21 ) 0.13199 ( PROT GLN 11 HE22 ) 0.13199 ( PROT GLN 11 C ) 0.16499 ( PROT GLN 11 O ) 0.16499 ( PROT PHE 12 N ) 0.16499 ( PROT PHE 12 H ) 0.13199 ( PROT PHE 12 CA ) 0.16499 ( PROT PHE 12 CB ) 0.13199 ( PROT PHE 12 CG ) 0.13199 ( PROT PHE 12 CD1 ) 0.13199 ( PROT PHE 12 CD2 ) 0.13199 ( PROT PHE 12 CE1 ) 0.13199 ( PROT PHE 12 CE2 ) 0.13199 ( PROT PHE 12 CZ ) 0.13199 ( PROT PHE 12 C ) 0.16499 ( PROT PHE 12 O ) 0.16499 ( PROT LEU 13 N ) 0.16499 ( PROT LEU 13 H ) 0.13199 ( PROT LEU 13 CA ) 0.16499 ( PROT LEU 13 CB ) 0.13199 ( PROT LEU 13 CG ) 0.13199 ( PROT LEU 13 CD1 ) 0.13199 ( PROT LEU 13 CD2 ) 0.13199 ( PROT LEU 13 C ) 0.16499 ( PROT LEU 13 O ) 0.16499 ( PROT ASP 14 N ) 0.16499 ( PROT ASP 14 H ) 0.13199 ( PROT ASP 14 CA ) 0.16499 ( PROT ASP 14 CB ) 0.13199 ( PROT ASP 14 CG ) 0.13199 ( PROT ASP 14 OD1 ) 0.13199 ( PROT ASP 14 OD2 ) 0.13199 ( PROT ASP 14 C ) 0.16499 ( PROT ASP 14 O ) 0.16499 ( PROT GLY 15 N ) 0.16499 ( PROT GLY 15 H ) 0.13199 ( PROT GLY 15 CA ) 0.16499 ( PROT GLY 15 C ) 0.16499 ( PROT GLY 15 O ) 0.16499 ( PROT ASP 16 N ) 0.16499 ( PROT ASP 16 H ) 0.13199 ( PROT ASP 16 CA ) 0.16499 ( PROT ASP 16 CB ) 0.13199 ( PROT ASP 16 CG ) 0.13199 ( PROT ASP 16 OD1 ) 0.13199 ( PROT ASP 16 OD2 ) 0.13199 ( PROT ASP 16 C ) 0.16499 ( PROT ASP 16 O ) 0.16499 ( PROT GLY 17 N ) 0.16499 ( PROT GLY 17 H ) 0.13199 ( PROT GLY 17 CA ) 0.16499 ( PROT GLY 17 C ) 0.16499 ( PROT GLY 17 O ) 0.16499 ( PROT TRP 18 N ) 0.16499 ( PROT TRP 18 H ) 0.13199 ( PROT TRP 18 CA ) 0.16499 ( PROT TRP 18 CB ) 0.13199 ( PROT TRP 18 CG ) 0.13199 ( PROT TRP 18 CD2 ) 0.13199 ( PROT TRP 18 CE2 ) 0.13199 ( PROT TRP 18 CE3 ) 0.13199 ( PROT TRP 18 CD1 ) 0.13199 ( PROT TRP 18 NE1 ) 0.13199 ( PROT TRP 18 HE1 ) 0.13199 ( PROT TRP 18 CZ2 ) 0.13199 ( PROT TRP 18 CZ3 ) 0.13199 ( PROT TRP 18 CH2 ) 0.13199 ( PROT TRP 18 C ) 0.16499 ( PROT TRP 18 O ) 0.16499 ( PROT THR 19 N ) 0.16499 ( PROT THR 19 H ) 0.13199 ( PROT THR 19 CA ) 0.16499 ( PROT THR 19 CB ) 0.13199 ( PROT THR 19 OG1 ) 0.13199 ( PROT THR 19 HG1 ) 0.13199 ( PROT THR 19 CG2 ) 0.13199 ( PROT THR 19 C ) 0.16499 ( PROT THR 19 O ) 0.16499 ( PROT SER 20 N ) 0.16499 ( PROT SER 20 H ) 0.13199 ( PROT SER 20 CA ) 0.16499 ( PROT SER 20 CB ) 0.13199 ( PROT SER 20 OG ) 0.13199 ( PROT SER 20 HG ) 0.13199 ( PROT SER 20 C ) 0.16499 ( PROT SER 20 O ) 0.16499 ( PROT ARG 21 N ) 0.16499 ( PROT ARG 21 H ) 0.13199 ( PROT ARG 21 CA ) 0.16499 ( PROT ARG 21 CB ) 0.13199 ( PROT ARG 21 CG ) 0.13199 ( PROT ARG 21 CD ) 0.13199 ( PROT ARG 21 NE ) 0.13199 ( PROT ARG 21 HE ) 0.13199 ( PROT ARG 21 CZ ) 0.13199 ( PROT ARG 21 NH1 ) 0.13199 ( PROT ARG 21 HH11 ) 0.13199 ( PROT ARG 21 HH12 ) 0.13199 ( PROT ARG 21 NH2 ) 0.13199 ( PROT ARG 21 HH21 ) 0.13199 ( PROT ARG 21 HH22 ) 0.13199 ( PROT ARG 21 C ) 0.16499 ( PROT ARG 21 O ) 0.16499 ( PROT TRP 22 N ) 0.16499 ( PROT TRP 22 H ) 0.13199 ( PROT TRP 22 CA ) 0.16499 ( PROT TRP 22 CB ) 0.13199 ( PROT TRP 22 CG ) 0.13199 ( PROT TRP 22 CD2 ) 0.13199 ( PROT TRP 22 CE2 ) 0.13199 ( PROT TRP 22 CE3 ) 0.13199 ( PROT TRP 22 CD1 ) 0.13199 ( PROT TRP 22 NE1 ) 0.13199 ( PROT TRP 22 HE1 ) 0.13199 ( PROT TRP 22 CZ2 ) 0.13199 ( PROT TRP 22 CZ3 ) 0.13199 ( PROT TRP 22 CH2 ) 0.13199 ( PROT TRP 22 C ) 0.16499 ( PROT TRP 22 O ) 0.16499 ( PROT ILE 23 N ) 0.16499 ( PROT ILE 23 H ) 0.13199 ( PROT ILE 23 CA ) 0.16499 ( PROT ILE 23 CB ) 0.13199 ( PROT ILE 23 CG2 ) 0.13199 ( PROT ILE 23 CG1 ) 0.13199 ( PROT ILE 23 CD ) 0.13199 ( PROT ILE 23 C ) 0.16499 ( PROT ILE 23 O ) 0.16499 ( PROT GLU 24 N ) 0.16499 ( PROT GLU 24 H ) 0.13199 ( PROT GLU 24 CA ) 0.16499 ( PROT GLU 24 CB ) 0.13199 ( PROT GLU 24 CG ) 0.13199 ( PROT GLU 24 CD ) 0.13199 ( PROT GLU 24 OE1 ) 0.13199 ( PROT GLU 24 OE2 ) 0.13199 ( PROT GLU 24 C ) 0.16499 ( PROT GLU 24 O ) 0.16499 ( PROT SER 25 N ) 0.16499 ( PROT SER 25 H ) 0.13199 ( PROT SER 25 CA ) 0.16499 ( PROT SER 25 CB ) 0.13199 ( PROT SER 25 OG ) 0.13199 ( PROT SER 25 HG ) 0.13199 ( PROT SER 25 C ) 0.16499 ( PROT SER 25 O ) 0.16499 ( PROT LYS 26 N ) 0.16499 ( PROT LYS 26 H ) 0.13199 ( PROT LYS 26 CA ) 0.16499 ( PROT LYS 26 CB ) 0.13199 ( PROT LYS 26 CG ) 0.13199 ( PROT LYS 26 CD ) 0.13199 ( PROT LYS 26 CE ) 0.13199 ( PROT LYS 26 NZ ) 0.13199 ( PROT LYS 26 HZ1 ) 0.13199 ( PROT LYS 26 HZ2 ) 0.13199 ( PROT LYS 26 HZ3 ) 0.13199 ( PROT LYS 26 C ) 0.16499 ( PROT LYS 26 O ) 0.16499 ( PROT HIS 27 N ) 0.16499 ( PROT HIS 27 H ) 0.13199 ( PROT HIS 27 CA ) 0.16499 ( PROT HIS 27 CB ) 0.13199 ( PROT HIS 27 CG ) 0.13199 ( PROT HIS 27 ND1 ) 0.13199 ( PROT HIS 27 HD1 ) 0.13199 ( PROT HIS 27 CD2 ) 0.13199 ( PROT HIS 27 NE2 ) 0.13199 ( PROT HIS 27 CE1 ) 0.13199 ( PROT HIS 27 C ) 0.16499 ( PROT HIS 27 O ) 0.16499 ( PROT LYS 28 N ) 0.16499 ( PROT LYS 28 H ) 0.13199 ( PROT LYS 28 CA ) 0.16499 ( PROT LYS 28 CB ) 0.13199 ( PROT LYS 28 CG ) 0.13199 ( PROT LYS 28 CD ) 0.13199 ( PROT LYS 28 CE ) 0.13199 ( PROT LYS 28 NZ ) 0.13199 ( PROT LYS 28 HZ1 ) 0.13199 ( PROT LYS 28 HZ2 ) 0.13199 ( PROT LYS 28 HZ3 ) 0.13199 ( PROT LYS 28 C ) 0.16499 ( PROT LYS 28 O ) 0.16499 ( PROT SER 29 N ) 0.16499 ( PROT SER 29 H ) 0.13199 ( PROT SER 29 CA ) 0.16499 ( PROT SER 29 CB ) 0.13199 ( PROT SER 29 OG ) 0.13199 ( PROT SER 29 HG ) 0.13199 ( PROT SER 29 C ) 0.16499 ( PROT SER 29 O ) 0.16499 ( PROT ASP 30 N ) 0.16499 ( PROT ASP 30 H ) 0.13199 ( PROT ASP 30 CA ) 0.16499 ( PROT ASP 30 CB ) 0.13199 ( PROT ASP 30 CG ) 0.13199 ( PROT ASP 30 OD1 ) 0.13199 ( PROT ASP 30 OD2 ) 0.13199 ( PROT ASP 30 C ) 0.16499 ( PROT ASP 30 O ) 0.16499 ( PROT PHE 31 N ) 0.16499 ( PROT PHE 31 H ) 0.13199 ( PROT PHE 31 CA ) 0.16499 ( PROT PHE 31 CB ) 0.13199 ( PROT PHE 31 CG ) 0.13199 ( PROT PHE 31 CD1 ) 0.13199 ( PROT PHE 31 CD2 ) 0.13199 ( PROT PHE 31 CE1 ) 0.13199 ( PROT PHE 31 CE2 ) 0.13199 ( PROT PHE 31 CZ ) 0.13199 ( PROT PHE 31 C ) 0.16499 ( PROT PHE 31 O ) 0.16499 ( PROT GLY 32 N ) 0.16499 ( PROT GLY 32 H ) 0.13199 ( PROT GLY 32 CA ) 0.16499 ( PROT GLY 32 C ) 0.16499 ( PROT GLY 32 O ) 0.16499 ( PROT LYS 33 N ) 0.16499 ( PROT LYS 33 H ) 0.13199 ( PROT LYS 33 CA ) 0.16499 ( PROT LYS 33 CB ) 0.13199 ( PROT LYS 33 CG ) 0.13199 ( PROT LYS 33 CD ) 0.13199 ( PROT LYS 33 CE ) 0.13199 ( PROT LYS 33 NZ ) 0.13199 ( PROT LYS 33 HZ1 ) 0.13199 ( PROT LYS 33 HZ2 ) 0.13199 ( PROT LYS 33 HZ3 ) 0.13199 ( PROT LYS 33 C ) 0.16499 ( PROT LYS 33 O ) 0.16499 ( PROT PHE 34 N ) 0.16499 ( PROT PHE 34 H ) 0.13199 ( PROT PHE 34 CA ) 0.16499 ( PROT PHE 34 CB ) 0.13199 ( PROT PHE 34 CG ) 0.13199 ( PROT PHE 34 CD1 ) 0.13199 ( PROT PHE 34 CD2 ) 0.13199 ( PROT PHE 34 CE1 ) 0.13199 ( PROT PHE 34 CE2 ) 0.13199 ( PROT PHE 34 CZ ) 0.13199 ( PROT PHE 34 C ) 0.16499 ( PROT PHE 34 O ) 0.16499 ( PROT VAL 35 N ) 0.16499 ( PROT VAL 35 H ) 0.13199 ( PROT VAL 35 CA ) 0.16499 ( PROT VAL 35 CB ) 0.13199 ( PROT VAL 35 CG1 ) 0.13199 ( PROT VAL 35 CG2 ) 0.13199 ( PROT VAL 35 C ) 0.16499 ( PROT VAL 35 O ) 0.16499 ( PROT LEU 36 N ) 0.16499 ( PROT LEU 36 H ) 0.13199 ( PROT LEU 36 CA ) 0.16499 ( PROT LEU 36 CB ) 0.13199 ( PROT LEU 36 CG ) 0.13199 ( PROT LEU 36 CD1 ) 0.13199 ( PROT LEU 36 CD2 ) 0.13199 ( PROT LEU 36 C ) 0.16499 ( PROT LEU 36 O ) 0.16499 ( PROT SER 37 N ) 0.16499 ( PROT SER 37 H ) 0.13199 ( PROT SER 37 CA ) 0.16499 ( PROT SER 37 CB ) 0.13199 ( PROT SER 37 OG ) 0.13199 ( PROT SER 37 HG ) 0.13199 ( PROT SER 37 C ) 0.16499 ( PROT SER 37 O ) 0.16499 ( PROT SER 38 N ) 0.16499 ( PROT SER 38 H ) 0.13199 ( PROT SER 38 CA ) 0.16499 ( PROT SER 38 CB ) 0.13199 ( PROT SER 38 OG ) 0.13199 ( PROT SER 38 HG ) 0.13199 ( PROT SER 38 C ) 0.16499 ( PROT SER 38 O ) 0.16499 ( PROT GLY 39 N ) 0.16499 ( PROT GLY 39 H ) 0.13199 ( PROT GLY 39 CA ) 0.16499 ( PROT GLY 39 C ) 0.16499 ( PROT GLY 39 O ) 0.16499 ( PROT LYS 40 N ) 0.16499 ( PROT LYS 40 H ) 0.13199 ( PROT LYS 40 CA ) 0.16499 ( PROT LYS 40 CB ) 0.13199 ( PROT LYS 40 CG ) 0.13199 ( PROT LYS 40 CD ) 0.13199 ( PROT LYS 40 CE ) 0.13199 ( PROT LYS 40 NZ ) 0.13199 ( PROT LYS 40 HZ1 ) 0.13199 ( PROT LYS 40 HZ2 ) 0.13199 ( PROT LYS 40 HZ3 ) 0.13199 ( PROT LYS 40 C ) 0.16499 ( PROT LYS 40 O ) 0.16499 ( PROT PHE 41 N ) 0.16499 ( PROT PHE 41 H ) 0.13199 ( PROT PHE 41 CA ) 0.16499 ( PROT PHE 41 CB ) 0.13199 ( PROT PHE 41 CG ) 0.13199 ( PROT PHE 41 CD1 ) 0.13199 ( PROT PHE 41 CD2 ) 0.13199 ( PROT PHE 41 CE1 ) 0.13199 ( PROT PHE 41 CE2 ) 0.13199 ( PROT PHE 41 CZ ) 0.13199 ( PROT PHE 41 C ) 0.16499 ( PROT PHE 41 O ) 0.16499 ( PROT TYR 42 N ) 0.16499 ( PROT TYR 42 H ) 0.13199 ( PROT TYR 42 CA ) 0.16499 ( PROT TYR 42 CB ) 0.13199 ( PROT TYR 42 CG ) 0.13199 ( PROT TYR 42 CD1 ) 0.13199 ( PROT TYR 42 CE1 ) 0.13199 ( PROT TYR 42 CD2 ) 0.13199 ( PROT TYR 42 CE2 ) 0.13199 ( PROT TYR 42 CZ ) 0.13199 ( PROT TYR 42 OH ) 0.13199 ( PROT TYR 42 HH ) 0.13199 ( PROT TYR 42 C ) 0.16499 ( PROT TYR 42 O ) 0.16499 ( PROT GLY 43 N ) 0.16499 ( PROT GLY 43 H ) 0.13199 ( PROT GLY 43 CA ) 0.16499 ( PROT GLY 43 C ) 0.16499 ( PROT GLY 43 O ) 0.16499 ( PROT ASP 44 N ) 0.16499 ( PROT ASP 44 H ) 0.13199 ( PROT ASP 44 CA ) 0.16499 ( PROT ASP 44 CB ) 0.13199 ( PROT ASP 44 CG ) 0.13199 ( PROT ASP 44 OD1 ) 0.13199 ( PROT ASP 44 OD2 ) 0.13199 ( PROT ASP 44 C ) 0.16499 ( PROT ASP 44 O ) 0.16499 ( PROT GLU 45 N ) 0.16499 ( PROT GLU 45 H ) 0.13199 ( PROT GLU 45 CA ) 0.16499 ( PROT GLU 45 CB ) 0.13199 ( PROT GLU 45 CG ) 0.13199 ( PROT GLU 45 CD ) 0.13199 ( PROT GLU 45 OE1 ) 0.13199 ( PROT GLU 45 OE2 ) 0.13199 ( PROT GLU 45 C ) 0.16499 ( PROT GLU 45 O ) 0.16499 ( PROT GLU 46 N ) 0.16499 ( PROT GLU 46 H ) 0.13199 ( PROT GLU 46 CA ) 0.16499 ( PROT GLU 46 CB ) 0.13199 ( PROT GLU 46 CG ) 0.13199 ( PROT GLU 46 CD ) 0.13199 ( PROT GLU 46 OE1 ) 0.13199 ( PROT GLU 46 OE2 ) 0.13199 ( PROT GLU 46 C ) 0.16499 ( PROT GLU 46 O ) 0.16499 ( PROT LYS 47 N ) 0.16499 ( PROT LYS 47 H ) 0.13199 ( PROT LYS 47 CA ) 0.16499 ( PROT LYS 47 CB ) 0.13199 ( PROT LYS 47 CG ) 0.13199 ( PROT LYS 47 CD ) 0.13199 ( PROT LYS 47 CE ) 0.13199 ( PROT LYS 47 NZ ) 0.13199 ( PROT LYS 47 HZ1 ) 0.13199 ( PROT LYS 47 HZ2 ) 0.13199 ( PROT LYS 47 HZ3 ) 0.13199 ( PROT LYS 47 C ) 0.16499 ( PROT LYS 47 O ) 0.16499 ( PROT ASP 48 N ) 0.16499 ( PROT ASP 48 H ) 0.13199 ( PROT ASP 48 CA ) 0.16499 ( PROT ASP 48 CB ) 0.13199 ( PROT ASP 48 CG ) 0.13199 ( PROT ASP 48 OD1 ) 0.13199 ( PROT ASP 48 OD2 ) 0.13199 ( PROT ASP 48 C ) 0.16499 ( PROT ASP 48 O ) 0.16499 ( PROT LYS 49 N ) 0.16499 ( PROT LYS 49 H ) 0.13199 ( PROT LYS 49 CA ) 0.16499 ( PROT LYS 49 CB ) 0.13199 ( PROT LYS 49 CG ) 0.13199 ( PROT LYS 49 CD ) 0.13199 ( PROT LYS 49 CE ) 0.13199 ( PROT LYS 49 NZ ) 0.13199 ( PROT LYS 49 HZ1 ) 0.13199 ( PROT LYS 49 HZ2 ) 0.13199 ( PROT LYS 49 HZ3 ) 0.13199 ( PROT LYS 49 C ) 0.16499 ( PROT LYS 49 O ) 0.16499 ( PROT GLY 50 N ) 0.16499 ( PROT GLY 50 H ) 0.13199 ( PROT GLY 50 CA ) 0.16499 ( PROT GLY 50 C ) 0.16499 ( PROT GLY 50 O ) 0.16499 ( PROT LEU 51 N ) 0.16499 ( PROT LEU 51 H ) 0.13199 ( PROT LEU 51 CA ) 0.16499 ( PROT LEU 51 CB ) 0.13199 ( PROT LEU 51 CG ) 0.13199 ( PROT LEU 51 CD1 ) 0.13199 ( PROT LEU 51 CD2 ) 0.13199 ( PROT LEU 51 C ) 0.16499 ( PROT LEU 51 O ) 0.16499 ( PROT GLN 52 N ) 0.16499 ( PROT GLN 52 H ) 0.13199 ( PROT GLN 52 CA ) 0.16499 ( PROT GLN 52 CB ) 0.13199 ( PROT GLN 52 CG ) 0.13199 ( PROT GLN 52 CD ) 0.13199 ( PROT GLN 52 OE1 ) 0.13199 ( PROT GLN 52 NE2 ) 0.13199 ( PROT GLN 52 HE21 ) 0.13199 ( PROT GLN 52 HE22 ) 0.13199 ( PROT GLN 52 C ) 0.16499 ( PROT GLN 52 O ) 0.16499 ( PROT THR 53 N ) 0.16499 ( PROT THR 53 H ) 0.13199 ( PROT THR 53 CA ) 0.16499 ( PROT THR 53 CB ) 0.13199 ( PROT THR 53 OG1 ) 0.13199 ( PROT THR 53 HG1 ) 0.13199 ( PROT THR 53 CG2 ) 0.13199 ( PROT THR 53 C ) 0.16499 ( PROT THR 53 O ) 0.16499 ( PROT SER 54 N ) 0.16499 ( PROT SER 54 H ) 0.13199 ( PROT SER 54 CA ) 0.16499 ( PROT SER 54 CB ) 0.13199 ( PROT SER 54 OG ) 0.13199 ( PROT SER 54 HG ) 0.13199 ( PROT SER 54 C ) 0.16499 ( PROT SER 54 O ) 0.16499 ( PROT GLN 55 N ) 0.16499 ( PROT GLN 55 H ) 0.13199 ( PROT GLN 55 CA ) 0.16499 ( PROT GLN 55 CB ) 0.13199 ( PROT GLN 55 CG ) 0.13199 ( PROT GLN 55 CD ) 0.13199 ( PROT GLN 55 OE1 ) 0.13199 ( PROT GLN 55 NE2 ) 0.13199 ( PROT GLN 55 HE21 ) 0.13199 ( PROT GLN 55 HE22 ) 0.13199 ( PROT GLN 55 C ) 0.16499 ( PROT GLN 55 O ) 0.16499 ( PROT ASP 56 N ) 0.16499 ( PROT ASP 56 H ) 0.13199 ( PROT ASP 56 CA ) 0.16499 ( PROT ASP 56 CB ) 0.13199 ( PROT ASP 56 CG ) 0.13199 ( PROT ASP 56 OD1 ) 0.13199 ( PROT ASP 56 OD2 ) 0.13199 ( PROT ASP 56 C ) 0.16499 ( PROT ASP 56 O ) 0.16499 ( PROT ALA 57 N ) 0.16499 ( PROT ALA 57 H ) 0.13199 ( PROT ALA 57 CA ) 0.16499 ( PROT ALA 57 CB ) 0.13199 ( PROT ALA 57 C ) 0.16499 ( PROT ALA 57 O ) 0.16499 ( PROT ARG 58 N ) 0.16499 ( PROT ARG 58 H ) 0.13199 ( PROT ARG 58 CA ) 0.16499 ( PROT ARG 58 CB ) 0.13199 ( PROT ARG 58 CG ) 0.13199 ( PROT ARG 58 CD ) 0.13199 ( PROT ARG 58 NE ) 0.13199 ( PROT ARG 58 HE ) 0.13199 ( PROT ARG 58 CZ ) 0.13199 ( PROT ARG 58 NH1 ) 0.13199 ( PROT ARG 58 HH11 ) 0.13199 ( PROT ARG 58 HH12 ) 0.13199 ( PROT ARG 58 NH2 ) 0.13199 ( PROT ARG 58 HH21 ) 0.13199 ( PROT ARG 58 HH22 ) 0.13199 ( PROT ARG 58 C ) 0.16499 ( PROT ARG 58 O ) 0.16499 ( PROT PHE 59 N ) 0.16499 ( PROT PHE 59 H ) 0.13199 ( PROT PHE 59 CA ) 0.16499 ( PROT PHE 59 CB ) 0.13199 ( PROT PHE 59 CG ) 0.13199 ( PROT PHE 59 CD1 ) 0.13199 ( PROT PHE 59 CD2 ) 0.13199 ( PROT PHE 59 CE1 ) 0.13199 ( PROT PHE 59 CE2 ) 0.13199 ( PROT PHE 59 CZ ) 0.13199 ( PROT PHE 59 C ) 0.16499 ( PROT PHE 59 O ) 0.16499 ( PROT TYR 60 N ) 0.16499 ( PROT TYR 60 H ) 0.13199 ( PROT TYR 60 CA ) 0.16499 ( PROT TYR 60 CB ) 0.13199 ( PROT TYR 60 CG ) 0.13199 ( PROT TYR 60 CD1 ) 0.13199 ( PROT TYR 60 CE1 ) 0.13199 ( PROT TYR 60 CD2 ) 0.13199 ( PROT TYR 60 CE2 ) 0.13199 ( PROT TYR 60 CZ ) 0.13199 ( PROT TYR 60 OH ) 0.13199 ( PROT TYR 60 HH ) 0.13199 ( PROT TYR 60 C ) 0.16499 ( PROT TYR 60 O ) 0.16499 ( PROT ALA 61 N ) 0.16499 ( PROT ALA 61 H ) 0.13199 ( PROT ALA 61 CA ) 0.16499 ( PROT ALA 61 CB ) 0.13199 ( PROT ALA 61 C ) 0.16499 ( PROT ALA 61 O ) 0.16499 ( PROT LEU 62 N ) 0.16499 ( PROT LEU 62 H ) 0.13199 ( PROT LEU 62 CA ) 0.16499 ( PROT LEU 62 CB ) 0.13199 ( PROT LEU 62 CG ) 0.13199 ( PROT LEU 62 CD1 ) 0.13199 ( PROT LEU 62 CD2 ) 0.13199 ( PROT LEU 62 C ) 0.16499 ( PROT LEU 62 O ) 0.16499 ( PROT SER 63 N ) 0.16499 ( PROT SER 63 H ) 0.13199 ( PROT SER 63 CA ) 0.16499 ( PROT SER 63 CB ) 0.13199 ( PROT SER 63 OG ) 0.13199 ( PROT SER 63 HG ) 0.13199 ( PROT SER 63 C ) 0.16499 ( PROT SER 63 O ) 0.16499 ( PROT ALA 64 N ) 0.16499 ( PROT ALA 64 H ) 0.13199 ( PROT ALA 64 CA ) 0.16499 ( PROT ALA 64 CB ) 0.13199 ( PROT ALA 64 C ) 0.16499 ( PROT ALA 64 O ) 0.16499 ( PROT SER 65 N ) 0.16499 ( PROT SER 65 H ) 0.13199 ( PROT SER 65 CA ) 0.16499 ( PROT SER 65 CB ) 0.13199 ( PROT SER 65 OG ) 0.13199 ( PROT SER 65 HG ) 0.13199 ( PROT SER 65 C ) 0.16499 ( PROT SER 65 O ) 0.16499 ( PROT PHE 66 N ) 0.16499 ( PROT PHE 66 H ) 0.13199 ( PROT PHE 66 CA ) 0.16499 ( PROT PHE 66 CB ) 0.13199 ( PROT PHE 66 CG ) 0.13199 ( PROT PHE 66 CD1 ) 0.13199 ( PROT PHE 66 CD2 ) 0.13199 ( PROT PHE 66 CE1 ) 0.13199 ( PROT PHE 66 CE2 ) 0.13199 ( PROT PHE 66 CZ ) 0.13199 ( PROT PHE 66 C ) 0.16499 ( PROT PHE 66 O ) 0.16499 ( PROT GLU 67 N ) 0.16499 ( PROT GLU 67 H ) 0.13199 ( PROT GLU 67 CA ) 0.16499 ( PROT GLU 67 CB ) 0.13199 ( PROT GLU 67 CG ) 0.13199 ( PROT GLU 67 CD ) 0.13199 ( PROT GLU 67 OE1 ) 0.13199 ( PROT GLU 67 OE2 ) 0.13199 ( PROT GLU 67 C ) 0.16499 ( PROT GLU 67 O ) 0.16499 ( PROT PRO 68 N ) 0.16499 ( PROT PRO 68 CD ) 0.13199 ( PROT PRO 68 CA ) 0.16499 ( PROT PRO 68 CB ) 0.13199 ( PROT PRO 68 CG ) 0.13199 ( PROT PRO 68 C ) 0.16499 ( PROT PRO 68 O ) 0.16499 ( PROT PHE 69 N ) 0.16499 ( PROT PHE 69 H ) 0.13199 ( PROT PHE 69 CA ) 0.16499 ( PROT PHE 69 CB ) 0.13199 ( PROT PHE 69 CG ) 0.13199 ( PROT PHE 69 CD1 ) 0.13199 ( PROT PHE 69 CD2 ) 0.13199 ( PROT PHE 69 CE1 ) 0.13199 ( PROT PHE 69 CE2 ) 0.13199 ( PROT PHE 69 CZ ) 0.13199 ( PROT PHE 69 C ) 0.16499 ( PROT PHE 69 O ) 0.16499 ( PROT SER 70 N ) 0.16499 ( PROT SER 70 H ) 0.13199 ( PROT SER 70 CA ) 0.16499 ( PROT SER 70 CB ) 0.13199 ( PROT SER 70 OG ) 0.13199 ( PROT SER 70 HG ) 0.13199 ( PROT SER 70 C ) 0.16499 ( PROT SER 70 O ) 0.16499 ( PROT ASN 71 N ) 0.16499 ( PROT ASN 71 H ) 0.13199 ( PROT ASN 71 CA ) 0.16499 ( PROT ASN 71 CB ) 0.13199 ( PROT ASN 71 CG ) 0.13199 ( PROT ASN 71 OD1 ) 0.13199 ( PROT ASN 71 ND2 ) 0.13199 ( PROT ASN 71 HD21 ) 0.13199 ( PROT ASN 71 HD22 ) 0.13199 ( PROT ASN 71 C ) 0.16499 ( PROT ASN 71 O ) 0.16499 ( PROT LYS 72 N ) 0.16499 ( PROT LYS 72 H ) 0.13199 ( PROT LYS 72 CA ) 0.16499 ( PROT LYS 72 CB ) 0.13199 ( PROT LYS 72 CG ) 0.13199 ( PROT LYS 72 CD ) 0.13199 ( PROT LYS 72 CE ) 0.13199 ( PROT LYS 72 NZ ) 0.13199 ( PROT LYS 72 HZ1 ) 0.13199 ( PROT LYS 72 HZ2 ) 0.13199 ( PROT LYS 72 HZ3 ) 0.13199 ( PROT LYS 72 C ) 0.16499 ( PROT LYS 72 O ) 0.16499 ( PROT GLY 73 N ) 0.16499 ( PROT GLY 73 H ) 0.13199 ( PROT GLY 73 CA ) 0.16499 ( PROT GLY 73 C ) 0.16499 ( PROT GLY 73 O ) 0.16499 ( PROT GLN 74 N ) 0.16499 ( PROT GLN 74 H ) 0.13199 ( PROT GLN 74 CA ) 0.16499 ( PROT GLN 74 CB ) 0.13199 ( PROT GLN 74 CG ) 0.13199 ( PROT GLN 74 CD ) 0.13199 ( PROT GLN 74 OE1 ) 0.13199 ( PROT GLN 74 NE2 ) 0.13199 ( PROT GLN 74 HE21 ) 0.13199 ( PROT GLN 74 HE22 ) 0.13199 ( PROT GLN 74 C ) 0.16499 ( PROT GLN 74 O ) 0.16499 ( PROT THR 75 N ) 0.16499 ( PROT THR 75 H ) 0.13199 ( PROT THR 75 CA ) 0.16499 ( PROT THR 75 CB ) 0.13199 ( PROT THR 75 OG1 ) 0.13199 ( PROT THR 75 HG1 ) 0.13199 ( PROT THR 75 CG2 ) 0.13199 ( PROT THR 75 C ) 0.16499 ( PROT THR 75 O ) 0.16499 ( PROT LEU 76 N ) 0.16499 ( PROT LEU 76 H ) 0.13199 ( PROT LEU 76 CA ) 0.16499 ( PROT LEU 76 CB ) 0.13199 ( PROT LEU 76 CG ) 0.13199 ( PROT LEU 76 CD1 ) 0.13199 ( PROT LEU 76 CD2 ) 0.13199 ( PROT LEU 76 C ) 0.16499 ( PROT LEU 76 O ) 0.16499 ( PROT VAL 77 N ) 0.16499 ( PROT VAL 77 H ) 0.13199 ( PROT VAL 77 CA ) 0.16499 ( PROT VAL 77 CB ) 0.13199 ( PROT VAL 77 CG1 ) 0.13199 ( PROT VAL 77 CG2 ) 0.13199 ( PROT VAL 77 C ) 0.16499 ( PROT VAL 77 O ) 0.16499 ( PROT VAL 78 N ) 0.16499 ( PROT VAL 78 H ) 0.13199 ( PROT VAL 78 CA ) 0.16499 ( PROT VAL 78 CB ) 0.13199 ( PROT VAL 78 CG1 ) 0.13199 ( PROT VAL 78 CG2 ) 0.13199 ( PROT VAL 78 C ) 0.16499 ( PROT VAL 78 O ) 0.16499 ( PROT GLN 79 N ) 0.16499 ( PROT GLN 79 H ) 0.13199 ( PROT GLN 79 CA ) 0.16499 ( PROT GLN 79 CB ) 0.13199 ( PROT GLN 79 CG ) 0.13199 ( PROT GLN 79 CD ) 0.13199 ( PROT GLN 79 OE1 ) 0.13199 ( PROT GLN 79 NE2 ) 0.13199 ( PROT GLN 79 HE21 ) 0.13199 ( PROT GLN 79 HE22 ) 0.13199 ( PROT GLN 79 C ) 0.16499 ( PROT GLN 79 O ) 0.16499 ( PROT PHE 80 N ) 0.16499 ( PROT PHE 80 H ) 0.13199 ( PROT PHE 80 CA ) 0.16499 ( PROT PHE 80 CB ) 0.13199 ( PROT PHE 80 CG ) 0.13199 ( PROT PHE 80 CD1 ) 0.13199 ( PROT PHE 80 CD2 ) 0.13199 ( PROT PHE 80 CE1 ) 0.13199 ( PROT PHE 80 CE2 ) 0.13199 ( PROT PHE 80 CZ ) 0.13199 ( PROT PHE 80 C ) 0.16499 ( PROT PHE 80 O ) 0.16499 ( PROT THR 81 N ) 0.16499 ( PROT THR 81 H ) 0.13199 ( PROT THR 81 CA ) 0.16499 ( PROT THR 81 CB ) 0.13199 ( PROT THR 81 OG1 ) 0.13199 ( PROT THR 81 HG1 ) 0.13199 ( PROT THR 81 CG2 ) 0.13199 ( PROT THR 81 C ) 0.16499 ( PROT THR 81 O ) 0.16499 ( PROT VAL 82 N ) 0.16499 ( PROT VAL 82 H ) 0.13199 ( PROT VAL 82 CA ) 0.16499 ( PROT VAL 82 CB ) 0.13199 ( PROT VAL 82 CG1 ) 0.13199 ( PROT VAL 82 CG2 ) 0.13199 ( PROT VAL 82 C ) 0.16499 ( PROT VAL 82 O ) 0.16499 ( PROT LYS 83 N ) 0.16499 ( PROT LYS 83 H ) 0.13199 ( PROT LYS 83 CA ) 0.16499 ( PROT LYS 83 CB ) 0.13199 ( PROT LYS 83 CG ) 0.13199 ( PROT LYS 83 CD ) 0.13199 ( PROT LYS 83 CE ) 0.13199 ( PROT LYS 83 NZ ) 0.13199 ( PROT LYS 83 HZ1 ) 0.13199 ( PROT LYS 83 HZ2 ) 0.13199 ( PROT LYS 83 HZ3 ) 0.13199 ( PROT LYS 83 C ) 0.16499 ( PROT LYS 83 O ) 0.16499 ( PROT HIS 84 N ) 0.16499 ( PROT HIS 84 H ) 0.13199 ( PROT HIS 84 CA ) 0.16499 ( PROT HIS 84 CB ) 0.13199 ( PROT HIS 84 CG ) 0.13199 ( PROT HIS 84 ND1 ) 0.13199 ( PROT HIS 84 HD1 ) 0.13199 ( PROT HIS 84 CD2 ) 0.13199 ( PROT HIS 84 NE2 ) 0.13199 ( PROT HIS 84 CE1 ) 0.13199 ( PROT HIS 84 C ) 0.16499 ( PROT HIS 84 O ) 0.16499 ( PROT GLU 85 N ) 0.16499 ( PROT GLU 85 H ) 0.13199 ( PROT GLU 85 CA ) 0.16499 ( PROT GLU 85 CB ) 0.13199 ( PROT GLU 85 CG ) 0.13199 ( PROT GLU 85 CD ) 0.13199 ( PROT GLU 85 OE1 ) 0.13199 ( PROT GLU 85 OE2 ) 0.13199 ( PROT GLU 85 C ) 0.16499 ( PROT GLU 85 O ) 0.16499 ( PROT GLN 86 N ) 0.16499 ( PROT GLN 86 H ) 0.13199 ( PROT GLN 86 CA ) 0.16499 ( PROT GLN 86 CB ) 0.13199 ( PROT GLN 86 CG ) 0.13199 ( PROT GLN 86 CD ) 0.13199 ( PROT GLN 86 OE1 ) 0.13199 ( PROT GLN 86 NE2 ) 0.13199 ( PROT GLN 86 HE21 ) 0.13199 ( PROT GLN 86 HE22 ) 0.13199 ( PROT GLN 86 C ) 0.16499 ( PROT GLN 86 O ) 0.16499 ( PROT ASN 87 N ) 0.16499 ( PROT ASN 87 H ) 0.13199 ( PROT ASN 87 CA ) 0.16499 ( PROT ASN 87 CB ) 0.13199 ( PROT ASN 87 CG ) 0.13199 ( PROT ASN 87 OD1 ) 0.13199 ( PROT ASN 87 ND2 ) 0.13199 ( PROT ASN 87 HD21 ) 0.13199 ( PROT ASN 87 HD22 ) 0.13199 ( PROT ASN 87 C ) 0.16499 ( PROT ASN 87 O ) 0.16499 ( PROT ILE 88 N ) 0.16499 ( PROT ILE 88 H ) 0.13199 ( PROT ILE 88 CA ) 0.16499 ( PROT ILE 88 CB ) 0.13199 ( PROT ILE 88 CG2 ) 0.13199 ( PROT ILE 88 CG1 ) 0.13199 ( PROT ILE 88 CD ) 0.13199 ( PROT ILE 88 C ) 0.16499 ( PROT ILE 88 O ) 0.16499 ( PROT ASP 89 N ) 0.16499 ( PROT ASP 89 H ) 0.13199 ( PROT ASP 89 CA ) 0.16499 ( PROT ASP 89 CB ) 0.13199 ( PROT ASP 89 CG ) 0.13199 ( PROT ASP 89 OD1 ) 0.13199 ( PROT ASP 89 OD2 ) 0.13199 ( PROT ASP 89 C ) 0.16499 ( PROT ASP 89 O ) 0.16499 ( PROT CYS 90 N ) 0.16499 ( PROT CYS 90 H ) 0.13199 ( PROT CYS 90 CA ) 0.16499 ( PROT CYS 90 CB ) 0.13199 ( PROT CYS 90 SG ) 0.13199 ( PROT CYS 90 C ) 0.16499 ( PROT CYS 90 O ) 0.16499 ( PROT GLY 91 N ) 0.16499 ( PROT GLY 91 H ) 0.13199 ( PROT GLY 91 CA ) 0.16499 ( PROT GLY 91 C ) 0.16499 ( PROT GLY 91 O ) 0.16499 ( PROT GLY 92 N ) 0.16499 ( PROT GLY 92 H ) 0.13199 ( PROT GLY 92 CA ) 0.16499 ( PROT GLY 92 C ) 0.16499 ( PROT GLY 92 O ) 0.16499 ( PROT GLY 93 N ) 0.16499 ( PROT GLY 93 H ) 0.13199 ( PROT GLY 93 CA ) 0.16499 ( PROT GLY 93 C ) 0.16499 ( PROT GLY 93 O ) 0.16499 ( PROT TYR 94 N ) 0.16499 ( PROT TYR 94 H ) 0.13199 ( PROT TYR 94 CA ) 0.16499 ( PROT TYR 94 CB ) 0.13199 ( PROT TYR 94 CG ) 0.13199 ( PROT TYR 94 CD1 ) 0.13199 ( PROT TYR 94 CE1 ) 0.13199 ( PROT TYR 94 CD2 ) 0.13199 ( PROT TYR 94 CE2 ) 0.13199 ( PROT TYR 94 CZ ) 0.13199 ( PROT TYR 94 OH ) 0.13199 ( PROT TYR 94 HH ) 0.13199 ( PROT TYR 94 C ) 0.16499 ( PROT TYR 94 O ) 0.16499 ( PROT VAL 95 N ) 0.16499 ( PROT VAL 95 H ) 0.13199 ( PROT VAL 95 CA ) 0.16499 ( PROT VAL 95 CB ) 0.13199 ( PROT VAL 95 CG1 ) 0.13199 ( PROT VAL 95 CG2 ) 0.13199 ( PROT VAL 95 C ) 0.16499 ( PROT VAL 95 O ) 0.16499 ( PROT LYS 96 N ) 0.16499 ( PROT LYS 96 H ) 0.13199 ( PROT LYS 96 CA ) 0.16499 ( PROT LYS 96 CB ) 0.13199 ( PROT LYS 96 CG ) 0.13199 ( PROT LYS 96 CD ) 0.13199 ( PROT LYS 96 CE ) 0.13199 ( PROT LYS 96 NZ ) 0.13199 ( PROT LYS 96 HZ1 ) 0.13199 ( PROT LYS 96 HZ2 ) 0.13199 ( PROT LYS 96 HZ3 ) 0.13199 ( PROT LYS 96 C ) 0.16499 ( PROT LYS 96 O ) 0.16499 ( PROT LEU 97 N ) 0.16499 ( PROT LEU 97 H ) 0.13199 ( PROT LEU 97 CA ) 0.16499 ( PROT LEU 97 CB ) 0.13199 ( PROT LEU 97 CG ) 0.13199 ( PROT LEU 97 CD1 ) 0.13199 ( PROT LEU 97 CD2 ) 0.13199 ( PROT LEU 97 C ) 0.16499 ( PROT LEU 97 O ) 0.16499 ( PROT PHE 98 N ) 0.16499 ( PROT PHE 98 H ) 0.13199 ( PROT PHE 98 CA ) 0.16499 ( PROT PHE 98 CB ) 0.13199 ( PROT PHE 98 CG ) 0.13199 ( PROT PHE 98 CD1 ) 0.13199 ( PROT PHE 98 CD2 ) 0.13199 ( PROT PHE 98 CE1 ) 0.13199 ( PROT PHE 98 CE2 ) 0.13199 ( PROT PHE 98 CZ ) 0.13199 ( PROT PHE 98 C ) 0.16499 ( PROT PHE 98 O ) 0.16499 ( PROT PRO 99 N ) 0.16499 ( PROT PRO 99 CD ) 0.13199 ( PROT PRO 99 CA ) 0.16499 ( PROT PRO 99 CB ) 0.13199 ( PROT PRO 99 CG ) 0.13199 ( PROT PRO 99 C ) 0.16499 ( PROT PRO 99 O ) 0.16499 ( PROT ASN 100 N ) 0.16499 ( PROT ASN 100 H ) 0.13199 ( PROT ASN 100 CA ) 0.16499 ( PROT ASN 100 CB ) 0.13199 ( PROT ASN 100 CG ) 0.13199 ( PROT ASN 100 OD1 ) 0.13199 ( PROT ASN 100 ND2 ) 0.13199 ( PROT ASN 100 HD21 ) 0.13199 ( PROT ASN 100 HD22 ) 0.13199 ( PROT ASN 100 C ) 0.16499 ( PROT ASN 100 O ) 0.16499 ( PROT SER 101 N ) 0.16499 ( PROT SER 101 H ) 0.13199 ( PROT SER 101 CA ) 0.16499 ( PROT SER 101 CB ) 0.13199 ( PROT SER 101 OG ) 0.13199 ( PROT SER 101 HG ) 0.13199 ( PROT SER 101 C ) 0.16499 ( PROT SER 101 O ) 0.16499 ( PROT LEU 102 N ) 0.16499 ( PROT LEU 102 H ) 0.13199 ( PROT LEU 102 CA ) 0.16499 ( PROT LEU 102 CB ) 0.13199 ( PROT LEU 102 CG ) 0.13199 ( PROT LEU 102 CD1 ) 0.13199 ( PROT LEU 102 CD2 ) 0.13199 ( PROT LEU 102 C ) 0.16499 ( PROT LEU 102 O ) 0.16499 ( PROT ASP 103 N ) 0.16499 ( PROT ASP 103 H ) 0.13199 ( PROT ASP 103 CA ) 0.16499 ( PROT ASP 103 CB ) 0.13199 ( PROT ASP 103 CG ) 0.13199 ( PROT ASP 103 OD1 ) 0.13199 ( PROT ASP 103 OD2 ) 0.13199 ( PROT ASP 103 C ) 0.16499 ( PROT ASP 103 O ) 0.16499 ( PROT GLN 104 N ) 0.16499 ( PROT GLN 104 H ) 0.13199 ( PROT GLN 104 CA ) 0.16499 ( PROT GLN 104 CB ) 0.13199 ( PROT GLN 104 CG ) 0.13199 ( PROT GLN 104 CD ) 0.13199 ( PROT GLN 104 OE1 ) 0.13199 ( PROT GLN 104 NE2 ) 0.13199 ( PROT GLN 104 HE21 ) 0.13199 ( PROT GLN 104 HE22 ) 0.13199 ( PROT GLN 104 C ) 0.16499 ( PROT GLN 104 O ) 0.16499 ( PROT THR 105 N ) 0.16499 ( PROT THR 105 H ) 0.13199 ( PROT THR 105 CA ) 0.16499 ( PROT THR 105 CB ) 0.13199 ( PROT THR 105 OG1 ) 0.13199 ( PROT THR 105 HG1 ) 0.13199 ( PROT THR 105 CG2 ) 0.13199 ( PROT THR 105 C ) 0.16499 ( PROT THR 105 O ) 0.16499 ( PROT ASP 106 N ) 0.16499 ( PROT ASP 106 H ) 0.13199 ( PROT ASP 106 CA ) 0.16499 ( PROT ASP 106 CB ) 0.13199 ( PROT ASP 106 CG ) 0.13199 ( PROT ASP 106 OD1 ) 0.13199 ( PROT ASP 106 OD2 ) 0.13199 ( PROT ASP 106 C ) 0.16499 ( PROT ASP 106 O ) 0.16499 ( PROT MET 107 N ) 0.16499 ( PROT MET 107 H ) 0.13199 ( PROT MET 107 CA ) 0.16499 ( PROT MET 107 CB ) 0.13199 ( PROT MET 107 CG ) 0.13199 ( PROT MET 107 SD ) 0.13199 ( PROT MET 107 CE ) 0.13199 ( PROT MET 107 C ) 0.16499 ( PROT MET 107 O ) 0.16499 ( PROT HIS 108 N ) 0.16499 ( PROT HIS 108 H ) 0.13199 ( PROT HIS 108 CA ) 0.16499 ( PROT HIS 108 CB ) 0.13199 ( PROT HIS 108 CG ) 0.13199 ( PROT HIS 108 ND1 ) 0.13199 ( PROT HIS 108 HD1 ) 0.13199 ( PROT HIS 108 CD2 ) 0.13199 ( PROT HIS 108 NE2 ) 0.13199 ( PROT HIS 108 CE1 ) 0.13199 ( PROT HIS 108 C ) 0.16499 ( PROT HIS 108 O ) 0.16499 ( PROT GLY 109 N ) 0.16499 ( PROT GLY 109 H ) 0.13199 ( PROT GLY 109 CA ) 0.16499 ( PROT GLY 109 C ) 0.16499 ( PROT GLY 109 O ) 0.16499 ( PROT ASP 110 N ) 0.16499 ( PROT ASP 110 H ) 0.13199 ( PROT ASP 110 CA ) 0.16499 ( PROT ASP 110 CB ) 0.13199 ( PROT ASP 110 CG ) 0.13199 ( PROT ASP 110 OD1 ) 0.13199 ( PROT ASP 110 OD2 ) 0.13199 ( PROT ASP 110 C ) 0.16499 ( PROT ASP 110 O ) 0.16499 ( PROT SER 111 N ) 0.16499 ( PROT SER 111 H ) 0.13199 ( PROT SER 111 CA ) 0.16499 ( PROT SER 111 CB ) 0.13199 ( PROT SER 111 OG ) 0.13199 ( PROT SER 111 HG ) 0.13199 ( PROT SER 111 C ) 0.16499 ( PROT SER 111 O ) 0.16499 ( PROT GLU 112 N ) 0.16499 ( PROT GLU 112 H ) 0.13199 ( PROT GLU 112 CA ) 0.16499 ( PROT GLU 112 CB ) 0.13199 ( PROT GLU 112 CG ) 0.13199 ( PROT GLU 112 CD ) 0.13199 ( PROT GLU 112 OE1 ) 0.13199 ( PROT GLU 112 OE2 ) 0.13199 ( PROT GLU 112 C ) 0.16499 ( PROT GLU 112 O ) 0.16499 ( PROT TYR 113 N ) 0.16499 ( PROT TYR 113 H ) 0.13199 ( PROT TYR 113 CA ) 0.16499 ( PROT TYR 113 CB ) 0.13199 ( PROT TYR 113 CG ) 0.13199 ( PROT TYR 113 CD1 ) 0.13199 ( PROT TYR 113 CE1 ) 0.13199 ( PROT TYR 113 CD2 ) 0.13199 ( PROT TYR 113 CE2 ) 0.13199 ( PROT TYR 113 CZ ) 0.13199 ( PROT TYR 113 OH ) 0.13199 ( PROT TYR 113 HH ) 0.13199 ( PROT TYR 113 C ) 0.16499 ( PROT TYR 113 O ) 0.16499 ( PROT ASN 114 N ) 0.16499 ( PROT ASN 114 H ) 0.13199 ( PROT ASN 114 CA ) 0.16499 ( PROT ASN 114 CB ) 0.13199 ( PROT ASN 114 CG ) 0.13199 ( PROT ASN 114 OD1 ) 0.13199 ( PROT ASN 114 ND2 ) 0.13199 ( PROT ASN 114 HD21 ) 0.13199 ( PROT ASN 114 HD22 ) 0.13199 ( PROT ASN 114 C ) 0.16499 ( PROT ASN 114 O ) 0.16499 ( PROT ILE 115 N ) 0.16499 ( PROT ILE 115 H ) 0.13199 ( PROT ILE 115 CA ) 0.16499 ( PROT ILE 115 CB ) 0.13199 ( PROT ILE 115 CG2 ) 0.13199 ( PROT ILE 115 CG1 ) 0.13199 ( PROT ILE 115 CD ) 0.13199 ( PROT ILE 115 C ) 0.16499 ( PROT ILE 115 O ) 0.16499 ( PROT MET 116 N ) 0.16499 ( PROT MET 116 H ) 0.13199 ( PROT MET 116 CA ) 0.16499 ( PROT MET 116 CB ) 0.13199 ( PROT MET 116 CG ) 0.13199 ( PROT MET 116 SD ) 0.13199 ( PROT MET 116 CE ) 0.13199 ( PROT MET 116 C ) 0.16499 ( PROT MET 116 O ) 0.16499 ( PROT PHE 117 N ) 0.16499 ( PROT PHE 117 H ) 0.13199 ( PROT PHE 117 CA ) 0.16499 ( PROT PHE 117 CB ) 0.13199 ( PROT PHE 117 CG ) 0.13199 ( PROT PHE 117 CD1 ) 0.13199 ( PROT PHE 117 CD2 ) 0.13199 ( PROT PHE 117 CE1 ) 0.13199 ( PROT PHE 117 CE2 ) 0.13199 ( PROT PHE 117 CZ ) 0.13199 ( PROT PHE 117 C ) 0.16499 ( PROT PHE 117 O ) 0.16499 ( PROT GLY 118 N ) 0.16499 ( PROT GLY 118 H ) 0.13199 ( PROT GLY 118 CA ) 0.16499 ( PROT GLY 118 C ) 0.16499 ( PROT GLY 118 O ) 0.16499 ( PROT PRO 119 N ) 0.16499 ( PROT PRO 119 CD ) 0.13199 ( PROT PRO 119 CA ) 0.16499 ( PROT PRO 119 CB ) 0.13199 ( PROT PRO 119 CG ) 0.13199 ( PROT PRO 119 C ) 0.16499 ( PROT PRO 119 O ) 0.16499 ( PROT ASP 120 N ) 0.16499 ( PROT ASP 120 H ) 0.13199 ( PROT ASP 120 CA ) 0.16499 ( PROT ASP 120 CB ) 0.13199 ( PROT ASP 120 CG ) 0.13199 ( PROT ASP 120 OD1 ) 0.13199 ( PROT ASP 120 OD2 ) 0.13199 ( PROT ASP 120 C ) 0.16499 ( PROT ASP 120 O ) 0.16499 ( PROT ILE 121 N ) 0.16499 ( PROT ILE 121 H ) 0.13199 ( PROT ILE 121 CA ) 0.16499 ( PROT ILE 121 CB ) 0.13199 ( PROT ILE 121 CG2 ) 0.13199 ( PROT ILE 121 CG1 ) 0.13199 ( PROT ILE 121 CD ) 0.13199 ( PROT ILE 121 C ) 0.16499 ( PROT ILE 121 O ) 0.16499 ( PROT CYS 122 N ) 0.16499 ( PROT CYS 122 H ) 0.13199 ( PROT CYS 122 CA ) 0.16499 ( PROT CYS 122 CB ) 0.13199 ( PROT CYS 122 SG ) 0.13199 ( PROT CYS 122 C ) 0.16499 ( PROT CYS 122 O ) 0.16499 ( PROT GLY 123 N ) 0.16499 ( PROT GLY 123 H ) 0.13199 ( PROT GLY 123 CA ) 0.16499 ( PROT GLY 123 C ) 0.16499 ( PROT GLY 123 O ) 0.16499 ( PROT PRO 124 N ) 0.16499 ( PROT PRO 124 CD ) 0.13199 ( PROT PRO 124 CA ) 0.16499 ( PROT PRO 124 CB ) 0.13199 ( PROT PRO 124 CG ) 0.13199 ( PROT PRO 124 C ) 0.16499 ( PROT PRO 124 O ) 0.16499 ( PROT GLY 125 N ) 0.16499 ( PROT GLY 125 H ) 0.13199 ( PROT GLY 125 CA ) 0.16499 ( PROT GLY 125 C ) 0.16499 ( PROT GLY 125 O ) 0.16499 ( PROT THR 126 N ) 0.16499 ( PROT THR 126 H ) 0.13199 ( PROT THR 126 CA ) 0.16499 ( PROT THR 126 CB ) 0.13199 ( PROT THR 126 OG1 ) 0.13199 ( PROT THR 126 HG1 ) 0.13199 ( PROT THR 126 CG2 ) 0.13199 ( PROT THR 126 C ) 0.16499 ( PROT THR 126 O ) 0.16499 ( PROT LYS 127 N ) 0.16499 ( PROT LYS 127 H ) 0.13199 ( PROT LYS 127 CA ) 0.16499 ( PROT LYS 127 CB ) 0.13199 ( PROT LYS 127 CG ) 0.13199 ( PROT LYS 127 CD ) 0.13199 ( PROT LYS 127 CE ) 0.13199 ( PROT LYS 127 NZ ) 0.13199 ( PROT LYS 127 HZ1 ) 0.13199 ( PROT LYS 127 HZ2 ) 0.13199 ( PROT LYS 127 HZ3 ) 0.13199 ( PROT LYS 127 C ) 0.16499 ( PROT LYS 127 O ) 0.16499 ( PROT LYS 128 N ) 0.16499 ( PROT LYS 128 H ) 0.13199 ( PROT LYS 128 CA ) 0.16499 ( PROT LYS 128 CB ) 0.13199 ( PROT LYS 128 CG ) 0.13199 ( PROT LYS 128 CD ) 0.13199 ( PROT LYS 128 CE ) 0.13199 ( PROT LYS 128 NZ ) 0.13199 ( PROT LYS 128 HZ1 ) 0.13199 ( PROT LYS 128 HZ2 ) 0.13199 ( PROT LYS 128 HZ3 ) 0.13199 ( PROT LYS 128 C ) 0.16499 ( PROT LYS 128 O ) 0.16499 ( PROT VAL 129 N ) 0.16499 ( PROT VAL 129 H ) 0.13199 ( PROT VAL 129 CA ) 0.16499 ( PROT VAL 129 CB ) 0.13199 ( PROT VAL 129 CG1 ) 0.13199 ( PROT VAL 129 CG2 ) 0.13199 ( PROT VAL 129 C ) 0.16499 ( PROT VAL 129 O ) 0.16499 ( PROT HIS 130 N ) 0.16499 ( PROT HIS 130 H ) 0.13199 ( PROT HIS 130 CA ) 0.16499 ( PROT HIS 130 CB ) 0.13199 ( PROT HIS 130 CG ) 0.13199 ( PROT HIS 130 ND1 ) 0.13199 ( PROT HIS 130 HD1 ) 0.13199 ( PROT HIS 130 CD2 ) 0.13199 ( PROT HIS 130 NE2 ) 0.13199 ( PROT HIS 130 CE1 ) 0.13199 ( PROT HIS 130 C ) 0.16499 ( PROT HIS 130 O ) 0.16499 ( PROT VAL 131 N ) 0.16499 ( PROT VAL 131 H ) 0.13199 ( PROT VAL 131 CA ) 0.16499 ( PROT VAL 131 CB ) 0.13199 ( PROT VAL 131 CG1 ) 0.13199 ( PROT VAL 131 CG2 ) 0.13199 ( PROT VAL 131 C ) 0.16499 ( PROT VAL 131 O ) 0.16499 ( PROT ILE 132 N ) 0.16499 ( PROT ILE 132 H ) 0.13199 ( PROT ILE 132 CA ) 0.16499 ( PROT ILE 132 CB ) 0.13199 ( PROT ILE 132 CG2 ) 0.13199 ( PROT ILE 132 CG1 ) 0.13199 ( PROT ILE 132 CD ) 0.13199 ( PROT ILE 132 C ) 0.16499 ( PROT ILE 132 O ) 0.16499 ( PROT PHE 133 N ) 0.16499 ( PROT PHE 133 H ) 0.13199 ( PROT PHE 133 CA ) 0.16499 ( PROT PHE 133 CB ) 0.13199 ( PROT PHE 133 CG ) 0.13199 ( PROT PHE 133 CD1 ) 0.13199 ( PROT PHE 133 CD2 ) 0.13199 ( PROT PHE 133 CE1 ) 0.13199 ( PROT PHE 133 CE2 ) 0.13199 ( PROT PHE 133 CZ ) 0.13199 ( PROT PHE 133 C ) 0.16499 ( PROT PHE 133 O ) 0.16499 ( PROT ASN 134 N ) 0.16499 ( PROT ASN 134 H ) 0.13199 ( PROT ASN 134 CA ) 0.16499 ( PROT ASN 134 CB ) 0.13199 ( PROT ASN 134 CG ) 0.13199 ( PROT ASN 134 OD1 ) 0.13199 ( PROT ASN 134 ND2 ) 0.13199 ( PROT ASN 134 HD21 ) 0.13199 ( PROT ASN 134 HD22 ) 0.13199 ( PROT ASN 134 C ) 0.16499 ( PROT ASN 134 O ) 0.16499 ( PROT TYR 135 N ) 0.16499 ( PROT TYR 135 H ) 0.13199 ( PROT TYR 135 CA ) 0.16499 ( PROT TYR 135 CB ) 0.13199 ( PROT TYR 135 CG ) 0.13199 ( PROT TYR 135 CD1 ) 0.13199 ( PROT TYR 135 CE1 ) 0.13199 ( PROT TYR 135 CD2 ) 0.13199 ( PROT TYR 135 CE2 ) 0.13199 ( PROT TYR 135 CZ ) 0.13199 ( PROT TYR 135 OH ) 0.13199 ( PROT TYR 135 HH ) 0.13199 ( PROT TYR 135 C ) 0.16499 ( PROT TYR 135 O ) 0.16499 ( PROT LYS 136 N ) 0.16499 ( PROT LYS 136 H ) 0.13199 ( PROT LYS 136 CA ) 0.16499 ( PROT LYS 136 CB ) 0.13199 ( PROT LYS 136 CG ) 0.13199 ( PROT LYS 136 CD ) 0.13199 ( PROT LYS 136 CE ) 0.13199 ( PROT LYS 136 NZ ) 0.13199 ( PROT LYS 136 HZ1 ) 0.13199 ( PROT LYS 136 HZ2 ) 0.13199 ( PROT LYS 136 HZ3 ) 0.13199 ( PROT LYS 136 C ) 0.16499 ( PROT LYS 136 O ) 0.16499 ( PROT GLY 137 N ) 0.16499 ( PROT GLY 137 H ) 0.13199 ( PROT GLY 137 CA ) 0.16499 ( PROT GLY 137 C ) 0.16499 ( PROT GLY 137 O ) 0.16499 ( PROT LYS 138 N ) 0.16499 ( PROT LYS 138 H ) 0.13199 ( PROT LYS 138 CA ) 0.16499 ( PROT LYS 138 CB ) 0.13199 ( PROT LYS 138 CG ) 0.13199 ( PROT LYS 138 CD ) 0.13199 ( PROT LYS 138 CE ) 0.13199 ( PROT LYS 138 NZ ) 0.13199 ( PROT LYS 138 HZ1 ) 0.13199 ( PROT LYS 138 HZ2 ) 0.13199 ( PROT LYS 138 HZ3 ) 0.13199 ( PROT LYS 138 C ) 0.16499 ( PROT LYS 138 O ) 0.16499 ( PROT ASN 139 N ) 0.16499 ( PROT ASN 139 H ) 0.13199 ( PROT ASN 139 CA ) 0.16499 ( PROT ASN 139 CB ) 0.13199 ( PROT ASN 139 CG ) 0.13199 ( PROT ASN 139 OD1 ) 0.13199 ( PROT ASN 139 ND2 ) 0.13199 ( PROT ASN 139 HD21 ) 0.13199 ( PROT ASN 139 HD22 ) 0.13199 ( PROT ASN 139 C ) 0.16499 ( PROT ASN 139 O ) 0.16499 ( PROT VAL 140 N ) 0.16499 ( PROT VAL 140 H ) 0.13199 ( PROT VAL 140 CA ) 0.16499 ( PROT VAL 140 CB ) 0.13199 ( PROT VAL 140 CG1 ) 0.13199 ( PROT VAL 140 CG2 ) 0.13199 ( PROT VAL 140 C ) 0.16499 ( PROT VAL 140 O ) 0.16499 ( PROT LEU 141 N ) 0.16499 ( PROT LEU 141 H ) 0.13199 ( PROT LEU 141 CA ) 0.16499 ( PROT LEU 141 CB ) 0.13199 ( PROT LEU 141 CG ) 0.13199 ( PROT LEU 141 CD1 ) 0.13199 ( PROT LEU 141 CD2 ) 0.13199 ( PROT LEU 141 C ) 0.16499 ( PROT LEU 141 O ) 0.16499 ( PROT ILE 142 N ) 0.16499 ( PROT ILE 142 H ) 0.13199 ( PROT ILE 142 CA ) 0.16499 ( PROT ILE 142 CB ) 0.13199 ( PROT ILE 142 CG2 ) 0.13199 ( PROT ILE 142 CG1 ) 0.13199 ( PROT ILE 142 CD ) 0.13199 ( PROT ILE 142 C ) 0.16499 ( PROT ILE 142 O ) 0.16499 ( PROT ASN 143 N ) 0.16499 ( PROT ASN 143 H ) 0.13199 ( PROT ASN 143 CA ) 0.16499 ( PROT ASN 143 CB ) 0.13199 ( PROT ASN 143 CG ) 0.13199 ( PROT ASN 143 OD1 ) 0.13199 ( PROT ASN 143 ND2 ) 0.13199 ( PROT ASN 143 HD21 ) 0.13199 ( PROT ASN 143 HD22 ) 0.13199 ( PROT ASN 143 C ) 0.16499 ( PROT ASN 143 O ) 0.16499 ( PROT LYS 144 N ) 0.16499 ( PROT LYS 144 H ) 0.13199 ( PROT LYS 144 CA ) 0.16499 ( PROT LYS 144 CB ) 0.13199 ( PROT LYS 144 CG ) 0.13199 ( PROT LYS 144 CD ) 0.13199 ( PROT LYS 144 CE ) 0.13199 ( PROT LYS 144 NZ ) 0.13199 ( PROT LYS 144 HZ1 ) 0.13199 ( PROT LYS 144 HZ2 ) 0.13199 ( PROT LYS 144 HZ3 ) 0.13199 ( PROT LYS 144 C ) 0.16499 ( PROT LYS 144 O ) 0.16499 ( PROT ASP 145 N ) 0.16499 ( PROT ASP 145 H ) 0.13199 ( PROT ASP 145 CA ) 0.16499 ( PROT ASP 145 CB ) 0.13199 ( PROT ASP 145 CG ) 0.13199 ( PROT ASP 145 OD1 ) 0.13199 ( PROT ASP 145 OD2 ) 0.13199 ( PROT ASP 145 C ) 0.16499 ( PROT ASP 145 O ) 0.16499 ( PROT ILE 146 N ) 0.16499 ( PROT ILE 146 H ) 0.13199 ( PROT ILE 146 CA ) 0.16499 ( PROT ILE 146 CB ) 0.13199 ( PROT ILE 146 CG2 ) 0.13199 ( PROT ILE 146 CG1 ) 0.13199 ( PROT ILE 146 CD ) 0.13199 ( PROT ILE 146 C ) 0.16499 ( PROT ILE 146 O ) 0.16499 ( PROT ARG 147 N ) 0.16499 ( PROT ARG 147 H ) 0.13199 ( PROT ARG 147 CA ) 0.16499 ( PROT ARG 147 CB ) 0.13199 ( PROT ARG 147 CG ) 0.13199 ( PROT ARG 147 CD ) 0.13199 ( PROT ARG 147 NE ) 0.13199 ( PROT ARG 147 HE ) 0.13199 ( PROT ARG 147 CZ ) 0.13199 ( PROT ARG 147 NH1 ) 0.13199 ( PROT ARG 147 HH11 ) 0.13199 ( PROT ARG 147 HH12 ) 0.13199 ( PROT ARG 147 NH2 ) 0.13199 ( PROT ARG 147 HH21 ) 0.13199 ( PROT ARG 147 HH22 ) 0.13199 ( PROT ARG 147 C ) 0.16499 ( PROT ARG 147 O ) 0.16499 ( PROT CYS 148 N ) 0.16499 ( PROT CYS 148 H ) 0.13199 ( PROT CYS 148 CA ) 0.16499 ( PROT CYS 148 CB ) 0.13199 ( PROT CYS 148 SG ) 0.13199 ( PROT CYS 148 C ) 0.16499 ( PROT CYS 148 O ) 0.16499 ( PROT LYS 149 N ) 0.16499 ( PROT LYS 149 H ) 0.13199 ( PROT LYS 149 CA ) 0.16499 ( PROT LYS 149 CB ) 0.13199 ( PROT LYS 149 CG ) 0.13199 ( PROT LYS 149 CD ) 0.13199 ( PROT LYS 149 CE ) 0.13199 ( PROT LYS 149 NZ ) 0.13199 ( PROT LYS 149 HZ1 ) 0.13199 ( PROT LYS 149 HZ2 ) 0.13199 ( PROT LYS 149 HZ3 ) 0.13199 ( PROT LYS 149 C ) 0.16499 ( PROT LYS 149 O ) 0.16499 ( PROT ASP 150 N ) 0.16499 ( PROT ASP 150 H ) 0.13199 ( PROT ASP 150 CA ) 0.16499 ( PROT ASP 150 CB ) 0.13199 ( PROT ASP 150 CG ) 0.13199 ( PROT ASP 150 OD1 ) 0.13199 ( PROT ASP 150 OD2 ) 0.13199 ( PROT ASP 150 C ) 0.16499 ( PROT ASP 150 O ) 0.16499 ( PROT ASP 151 N ) 0.16499 ( PROT ASP 151 H ) 0.13199 ( PROT ASP 151 CA ) 0.16499 ( PROT ASP 151 CB ) 0.13199 ( PROT ASP 151 CG ) 0.13199 ( PROT ASP 151 OD1 ) 0.13199 ( PROT ASP 151 OD2 ) 0.13199 ( PROT ASP 151 C ) 0.16499 ( PROT ASP 151 O ) 0.16499 ( PROT GLU 152 N ) 0.16499 ( PROT GLU 152 H ) 0.13199 ( PROT GLU 152 CA ) 0.16499 ( PROT GLU 152 CB ) 0.13199 ( PROT GLU 152 CG ) 0.13199 ( PROT GLU 152 CD ) 0.13199 ( PROT GLU 152 OE1 ) 0.13199 ( PROT GLU 152 OE2 ) 0.13199 ( PROT GLU 152 C ) 0.16499 ( PROT GLU 152 O ) 0.16499 ( PROT PHE 153 N ) 0.16499 ( PROT PHE 153 H ) 0.13199 ( PROT PHE 153 CA ) 0.16499 ( PROT PHE 153 CB ) 0.13199 ( PROT PHE 153 CG ) 0.13199 ( PROT PHE 153 CD1 ) 0.13199 ( PROT PHE 153 CD2 ) 0.13199 ( PROT PHE 153 CE1 ) 0.13199 ( PROT PHE 153 CE2 ) 0.13199 ( PROT PHE 153 CZ ) 0.13199 ( PROT PHE 153 C ) 0.16499 ( PROT PHE 153 O ) 0.16499 ( PROT THR 154 N ) 0.16499 ( PROT THR 154 H ) 0.13199 ( PROT THR 154 CA ) 0.16499 ( PROT THR 154 CB ) 0.13199 ( PROT THR 154 OG1 ) 0.13199 ( PROT THR 154 HG1 ) 0.13199 ( PROT THR 154 CG2 ) 0.13199 ( PROT THR 154 C ) 0.16499 ( PROT THR 154 O ) 0.16499 ( PROT HIS 155 N ) 0.16499 ( PROT HIS 155 H ) 0.13199 ( PROT HIS 155 CA ) 0.16499 ( PROT HIS 155 CB ) 0.13199 ( PROT HIS 155 CG ) 0.13199 ( PROT HIS 155 ND1 ) 0.13199 ( PROT HIS 155 HD1 ) 0.13199 ( PROT HIS 155 CD2 ) 0.13199 ( PROT HIS 155 NE2 ) 0.13199 ( PROT HIS 155 CE1 ) 0.13199 ( PROT HIS 155 C ) 0.16499 ( PROT HIS 155 O ) 0.16499 ( PROT LEU 156 N ) 0.16499 ( PROT LEU 156 H ) 0.13199 ( PROT LEU 156 CA ) 0.16499 ( PROT LEU 156 CB ) 0.13199 ( PROT LEU 156 CG ) 0.13199 ( PROT LEU 156 CD1 ) 0.13199 ( PROT LEU 156 CD2 ) 0.13199 ( PROT LEU 156 C ) 0.16499 ( PROT LEU 156 O ) 0.16499 ( PROT TYR 157 N ) 0.16499 ( PROT TYR 157 H ) 0.13199 ( PROT TYR 157 CA ) 0.16499 ( PROT TYR 157 CB ) 0.13199 ( PROT TYR 157 CG ) 0.13199 ( PROT TYR 157 CD1 ) 0.13199 ( PROT TYR 157 CE1 ) 0.13199 ( PROT TYR 157 CD2 ) 0.13199 ( PROT TYR 157 CE2 ) 0.13199 ( PROT TYR 157 CZ ) 0.13199 ( PROT TYR 157 OH ) 0.13199 ( PROT TYR 157 HH ) 0.13199 ( PROT TYR 157 C ) 0.16499 ( PROT TYR 157 O ) 0.16499 ( PROT THR 158 N ) 0.16499 ( PROT THR 158 H ) 0.13199 ( PROT THR 158 CA ) 0.16499 ( PROT THR 158 CB ) 0.13199 ( PROT THR 158 OG1 ) 0.13199 ( PROT THR 158 HG1 ) 0.13199 ( PROT THR 158 CG2 ) 0.13199 ( PROT THR 158 C ) 0.16499 ( PROT THR 158 O ) 0.16499 ( PROT LEU 159 N ) 0.16499 ( PROT LEU 159 H ) 0.13199 ( PROT LEU 159 CA ) 0.16499 ( PROT LEU 159 CB ) 0.13199 ( PROT LEU 159 CG ) 0.13199 ( PROT LEU 159 CD1 ) 0.13199 ( PROT LEU 159 CD2 ) 0.13199 ( PROT LEU 159 C ) 0.16499 ( PROT LEU 159 O ) 0.16499 ( PROT ILE 160 N ) 0.16499 ( PROT ILE 160 H ) 0.13199 ( PROT ILE 160 CA ) 0.16499 ( PROT ILE 160 CB ) 0.13199 ( PROT ILE 160 CG2 ) 0.13199 ( PROT ILE 160 CG1 ) 0.13199 ( PROT ILE 160 CD ) 0.13199 ( PROT ILE 160 C ) 0.16499 ( PROT ILE 160 O ) 0.16499 ( PROT VAL 161 N ) 0.16499 ( PROT VAL 161 H ) 0.13199 ( PROT VAL 161 CA ) 0.16499 ( PROT VAL 161 CB ) 0.13199 ( PROT VAL 161 CG1 ) 0.13199 ( PROT VAL 161 CG2 ) 0.13199 ( PROT VAL 161 C ) 0.16499 ( PROT VAL 161 O ) 0.16499 ( PROT ARG 162 N ) 0.16499 ( PROT ARG 162 H ) 0.13199 ( PROT ARG 162 CA ) 0.16499 ( PROT ARG 162 CB ) 0.13199 ( PROT ARG 162 CG ) 0.13199 ( PROT ARG 162 CD ) 0.13199 ( PROT ARG 162 NE ) 0.13199 ( PROT ARG 162 HE ) 0.13199 ( PROT ARG 162 CZ ) 0.13199 ( PROT ARG 162 NH1 ) 0.13199 ( PROT ARG 162 HH11 ) 0.13199 ( PROT ARG 162 HH12 ) 0.13199 ( PROT ARG 162 NH2 ) 0.13199 ( PROT ARG 162 HH21 ) 0.13199 ( PROT ARG 162 HH22 ) 0.13199 ( PROT ARG 162 C ) 0.16499 ( PROT ARG 162 O ) 0.16499 ( PROT PRO 163 N ) 0.16499 ( PROT PRO 163 CD ) 0.13199 ( PROT PRO 163 CA ) 0.16499 ( PROT PRO 163 CB ) 0.13199 ( PROT PRO 163 CG ) 0.13199 ( PROT PRO 163 C ) 0.16499 ( PROT PRO 163 O ) 0.16499 ( PROT ASP 164 N ) 0.16499 ( PROT ASP 164 H ) 0.13199 ( PROT ASP 164 CA ) 0.16499 ( PROT ASP 164 CB ) 0.13199 ( PROT ASP 164 CG ) 0.13199 ( PROT ASP 164 OD1 ) 0.13199 ( PROT ASP 164 OD2 ) 0.13199 ( PROT ASP 164 C ) 0.16499 ( PROT ASP 164 O ) 0.16499 ( PROT ASN 165 N ) 0.16499 ( PROT ASN 165 H ) 0.13199 ( PROT ASN 165 CA ) 0.16499 ( PROT ASN 165 CB ) 0.13199 ( PROT ASN 165 CG ) 0.13199 ( PROT ASN 165 OD1 ) 0.13199 ( PROT ASN 165 ND2 ) 0.13199 ( PROT ASN 165 HD21 ) 0.13199 ( PROT ASN 165 HD22 ) 0.13199 ( PROT ASN 165 C ) 0.16499 ( PROT ASN 165 O ) 0.16499 ( PROT THR 166 N ) 0.16499 ( PROT THR 166 H ) 0.13199 ( PROT THR 166 CA ) 0.16499 ( PROT THR 166 CB ) 0.13199 ( PROT THR 166 OG1 ) 0.13199 ( PROT THR 166 HG1 ) 0.13199 ( PROT THR 166 CG2 ) 0.13199 ( PROT THR 166 C ) 0.16499 ( PROT THR 166 O ) 0.16499 ( PROT TYR 167 N ) 0.16499 ( PROT TYR 167 H ) 0.13199 ( PROT TYR 167 CA ) 0.16499 ( PROT TYR 167 CB ) 0.13199 ( PROT TYR 167 CG ) 0.13199 ( PROT TYR 167 CD1 ) 0.13199 ( PROT TYR 167 CE1 ) 0.13199 ( PROT TYR 167 CD2 ) 0.13199 ( PROT TYR 167 CE2 ) 0.13199 ( PROT TYR 167 CZ ) 0.13199 ( PROT TYR 167 OH ) 0.13199 ( PROT TYR 167 HH ) 0.13199 ( PROT TYR 167 C ) 0.16499 ( PROT TYR 167 O ) 0.16499 ( PROT GLU 168 N ) 0.16499 ( PROT GLU 168 H ) 0.13199 ( PROT GLU 168 CA ) 0.16499 ( PROT GLU 168 CB ) 0.13199 ( PROT GLU 168 CG ) 0.13199 ( PROT GLU 168 CD ) 0.13199 ( PROT GLU 168 OE1 ) 0.13199 ( PROT GLU 168 OE2 ) 0.13199 ( PROT GLU 168 C ) 0.16499 ( PROT GLU 168 O ) 0.16499 ( PROT VAL 169 N ) 0.16499 ( PROT VAL 169 H ) 0.13199 ( PROT VAL 169 CA ) 0.16499 ( PROT VAL 169 CB ) 0.13199 ( PROT VAL 169 CG1 ) 0.13199 ( PROT VAL 169 CG2 ) 0.13199 ( PROT VAL 169 C ) 0.16499 ( PROT VAL 169 O ) 0.16499 ( PROT LYS 170 N ) 0.16499 ( PROT LYS 170 H ) 0.13199 ( PROT LYS 170 CA ) 0.16499 ( PROT LYS 170 CB ) 0.13199 ( PROT LYS 170 CG ) 0.13199 ( PROT LYS 170 CD ) 0.13199 ( PROT LYS 170 CE ) 0.13199 ( PROT LYS 170 NZ ) 0.13199 ( PROT LYS 170 HZ1 ) 0.13199 ( PROT LYS 170 HZ2 ) 0.13199 ( PROT LYS 170 HZ3 ) 0.13199 ( PROT LYS 170 C ) 0.16499 ( PROT LYS 170 O ) 0.16499 ( PROT ILE 171 N ) 0.16499 ( PROT ILE 171 H ) 0.13199 ( PROT ILE 171 CA ) 0.16499 ( PROT ILE 171 CB ) 0.13199 ( PROT ILE 171 CG2 ) 0.13199 ( PROT ILE 171 CG1 ) 0.13199 ( PROT ILE 171 CD ) 0.13199 ( PROT ILE 171 C ) 0.16499 ( PROT ILE 171 O ) 0.16499 ( PROT ASP 172 N ) 0.16499 ( PROT ASP 172 H ) 0.13199 ( PROT ASP 172 CA ) 0.16499 ( PROT ASP 172 CB ) 0.13199 ( PROT ASP 172 CG ) 0.13199 ( PROT ASP 172 OD1 ) 0.13199 ( PROT ASP 172 OD2 ) 0.13199 ( PROT ASP 172 C ) 0.16499 ( PROT ASP 172 O ) 0.16499 ( PROT ASN 173 N ) 0.16499 ( PROT ASN 173 H ) 0.13199 ( PROT ASN 173 CA ) 0.16499 ( PROT ASN 173 CB ) 0.13199 ( PROT ASN 173 CG ) 0.13199 ( PROT ASN 173 OD1 ) 0.13199 ( PROT ASN 173 ND2 ) 0.13199 ( PROT ASN 173 HD21 ) 0.13199 ( PROT ASN 173 HD22 ) 0.13199 ( PROT ASN 173 C ) 0.16499 ( PROT ASN 173 O ) 0.16499 ( PROT SER 174 N ) 0.16499 ( PROT SER 174 H ) 0.13199 ( PROT SER 174 CA ) 0.16499 ( PROT SER 174 CB ) 0.13199 ( PROT SER 174 OG ) 0.13199 ( PROT SER 174 HG ) 0.13199 ( PROT SER 174 C ) 0.16499 ( PROT SER 174 O ) 0.16499 ( PROT GLN 175 N ) 0.16499 ( PROT GLN 175 H ) 0.13199 ( PROT GLN 175 CA ) 0.16499 ( PROT GLN 175 CB ) 0.13199 ( PROT GLN 175 CG ) 0.13199 ( PROT GLN 175 CD ) 0.13199 ( PROT GLN 175 OE1 ) 0.13199 ( PROT GLN 175 NE2 ) 0.13199 ( PROT GLN 175 HE21 ) 0.13199 ( PROT GLN 175 HE22 ) 0.13199 ( PROT GLN 175 C ) 0.16499 ( PROT GLN 175 O ) 0.16499 ( PROT VAL 176 N ) 0.16499 ( PROT VAL 176 H ) 0.13199 ( PROT VAL 176 CA ) 0.16499 ( PROT VAL 176 CB ) 0.13199 ( PROT VAL 176 CG1 ) 0.13199 ( PROT VAL 176 CG2 ) 0.13199 ( PROT VAL 176 C ) 0.16499 ( PROT VAL 176 O ) 0.16499 ( PROT GLU 177 N ) 0.16499 ( PROT GLU 177 H ) 0.13199 ( PROT GLU 177 CA ) 0.16499 ( PROT GLU 177 CB ) 0.13199 ( PROT GLU 177 CG ) 0.13199 ( PROT GLU 177 CD ) 0.13199 ( PROT GLU 177 OE1 ) 0.13199 ( PROT GLU 177 OE2 ) 0.13199 ( PROT GLU 177 C ) 0.16499 ( PROT GLU 177 O ) 0.16499 ( PROT SER 178 N ) 0.16499 ( PROT SER 178 H ) 0.13199 ( PROT SER 178 CA ) 0.16499 ( PROT SER 178 CB ) 0.13199 ( PROT SER 178 OG ) 0.13199 ( PROT SER 178 HG ) 0.13199 ( PROT SER 178 C ) 0.16499 ( PROT SER 178 O ) 0.16499 ( PROT GLY 179 N ) 0.16499 ( PROT GLY 179 H ) 0.13199 ( PROT GLY 179 CA ) 0.16499 ( PROT GLY 179 C ) 0.16499 ( PROT GLY 179 O ) 0.16499 ( PROT SER 180 N ) 0.16499 ( PROT SER 180 H ) 0.13199 ( PROT SER 180 CA ) 0.16499 ( PROT SER 180 CB ) 0.13199 ( PROT SER 180 OG ) 0.13199 ( PROT SER 180 HG ) 0.13199 ( PROT SER 180 C ) 0.16499 ( PROT SER 180 O ) 0.16499 ( PROT LEU 181 N ) 0.16499 ( PROT LEU 181 H ) 0.13199 ( PROT LEU 181 CA ) 0.16499 ( PROT LEU 181 CB ) 0.13199 ( PROT LEU 181 CG ) 0.13199 ( PROT LEU 181 CD1 ) 0.13199 ( PROT LEU 181 CD2 ) 0.13199 ( PROT LEU 181 C ) 0.16499 ( PROT LEU 181 O ) 0.16499 ( PROT GLU 182 N ) 0.16499 ( PROT GLU 182 H ) 0.13199 ( PROT GLU 182 CA ) 0.16499 ( PROT GLU 182 CB ) 0.13199 ( PROT GLU 182 CG ) 0.13199 ( PROT GLU 182 CD ) 0.13199 ( PROT GLU 182 OE1 ) 0.13199 ( PROT GLU 182 OE2 ) 0.13199 ( PROT GLU 182 C ) 0.16499 ( PROT GLU 182 O ) 0.16499 ( PROT ASP 183 N ) 0.16499 ( PROT ASP 183 H ) 0.13199 ( PROT ASP 183 CA ) 0.16499 ( PROT ASP 183 CB ) 0.13199 ( PROT ASP 183 CG ) 0.13199 ( PROT ASP 183 OD1 ) 0.13199 ( PROT ASP 183 OD2 ) 0.13199 ( PROT ASP 183 C ) 0.16499 ( PROT ASP 183 O ) 0.16499 ( PROT ASP 184 N ) 0.16499 ( PROT ASP 184 H ) 0.13199 ( PROT ASP 184 CA ) 0.16499 ( PROT ASP 184 CB ) 0.13199 ( PROT ASP 184 CG ) 0.13199 ( PROT ASP 184 OD1 ) 0.13199 ( PROT ASP 184 OD2 ) 0.13199 ( PROT ASP 184 C ) 0.16499 ( PROT ASP 184 O ) 0.16499 ( PROT TRP 185 N ) 0.16499 ( PROT TRP 185 H ) 0.13199 ( PROT TRP 185 CA ) 0.16499 ( PROT TRP 185 CB ) 0.13199 ( PROT TRP 185 CG ) 0.13199 ( PROT TRP 185 CD2 ) 0.13199 ( PROT TRP 185 CE2 ) 0.13199 ( PROT TRP 185 CE3 ) 0.13199 ( PROT TRP 185 CD1 ) 0.13199 ( PROT TRP 185 NE1 ) 0.13199 ( PROT TRP 185 HE1 ) 0.13199 ( PROT TRP 185 CZ2 ) 0.13199 ( PROT TRP 185 CZ3 ) 0.13199 ( PROT TRP 185 CH2 ) 0.13199 ( PROT TRP 185 C ) 0.16499 ( PROT TRP 185 O ) 0.16499 ( PROT ASP 186 N ) 0.16499 ( PROT ASP 186 H ) 0.13199 ( PROT ASP 186 CA ) 0.16499 ( PROT ASP 186 CB ) 0.13199 ( PROT ASP 186 CG ) 0.13199 ( PROT ASP 186 OD1 ) 0.13199 ( PROT ASP 186 OD2 ) 0.13199 ( PROT ASP 186 C ) 0.16499 ( PROT ASP 186 O ) 0.16499 ( PROT PHE 187 N ) 0.16499 ( PROT PHE 187 H ) 0.13199 ( PROT PHE 187 CA ) 0.16499 ( PROT PHE 187 CB ) 0.13199 ( PROT PHE 187 CG ) 0.13199 ( PROT PHE 187 CD1 ) 0.13199 ( PROT PHE 187 CD2 ) 0.13199 ( PROT PHE 187 CE1 ) 0.13199 ( PROT PHE 187 CE2 ) 0.13199 ( PROT PHE 187 CZ ) 0.13199 ( PROT PHE 187 C ) 0.16499 ( PROT PHE 187 O ) 0.16499 ( PROT PRO 188 N ) 0.16499 ( PROT PRO 188 CD ) 0.13199 ( PROT PRO 188 CA ) 0.16499 ( PROT PRO 188 CB ) 0.13199 ( PROT PRO 188 CG ) 0.13199 ( PROT PRO 188 C ) 0.16499 ( PROT PRO 188 O ) 0.16499 ( PROT SER 189 N ) 0.16499 ( PROT SER 189 H ) 0.13199 ( PROT SER 189 CA ) 0.16499 ( PROT SER 189 CB ) 0.13199 ( PROT SER 189 OG ) 0.13199 ( PROT SER 189 HG ) 0.13199 ( PROT SER 189 C ) 0.16499 ( PROT SER 189 O ) 0.16499 ( PROT ILE 190 N ) 0.16499 ( PROT ILE 190 H ) 0.13199 ( PROT ILE 190 CA ) 0.16499 ( PROT ILE 190 CB ) 0.13199 ( PROT ILE 190 CG2 ) 0.13199 ( PROT ILE 190 CG1 ) 0.13199 ( PROT ILE 190 CD ) 0.13199 ( PROT ILE 190 C ) 0.16499 ( PROT ILE 190 O ) 0.16499 ( PROT TYR 191 N ) 0.16499 ( PROT TYR 191 H ) 0.13199 ( PROT TYR 191 CA ) 0.16499 ( PROT TYR 191 CB ) 0.13199 ( PROT TYR 191 CG ) 0.13199 ( PROT TYR 191 CD1 ) 0.13199 ( PROT TYR 191 CE1 ) 0.13199 ( PROT TYR 191 CD2 ) 0.13199 ( PROT TYR 191 CE2 ) 0.13199 ( PROT TYR 191 CZ ) 0.13199 ( PROT TYR 191 OH ) 0.13199 ( PROT TYR 191 HH ) 0.13199 ( PROT TYR 191 C ) 0.16499 ( PROT TYR 191 O ) 0.16499 ( PROT ALA 192 N ) 0.16499 ( PROT ALA 192 H ) 0.13199 ( PROT ALA 192 CA ) 0.16499 ( PROT ALA 192 CB ) 0.13199 ( PROT ALA 192 C ) 0.16499 ( PROT ALA 192 O ) 0.16499 ( PROT TYR 193 N ) 0.16499 ( PROT TYR 193 H ) 0.13199 ( PROT TYR 193 CA ) 0.16499 ( PROT TYR 193 CB ) 0.13199 ( PROT TYR 193 CG ) 0.13199 ( PROT TYR 193 CD1 ) 0.13199 ( PROT TYR 193 CE1 ) 0.13199 ( PROT TYR 193 CD2 ) 0.13199 ( PROT TYR 193 CE2 ) 0.13199 ( PROT TYR 193 CZ ) 0.13199 ( PROT TYR 193 OH ) 0.13199 ( PROT TYR 193 HH ) 0.13199 ( PROT TYR 193 C ) 0.16499 ( PROT TYR 193 O ) 0.16499 ( PROT ASP 194 N ) 0.16499 ( PROT ASP 194 H ) 0.13199 ( PROT ASP 194 CA ) 0.16499 ( PROT ASP 194 CB ) 0.13199 ( PROT ASP 194 CG ) 0.13199 ( PROT ASP 194 OD1 ) 0.13199 ( PROT ASP 194 OD2 ) 0.13199 ( PROT ASP 194 C ) 0.16499 ( PROT ASP 194 O ) 0.16499 ( PROT ASN 195 N ) 0.16499 ( PROT ASN 195 H ) 0.13199 ( PROT ASN 195 CA ) 0.16499 ( PROT ASN 195 CB ) 0.13199 ( PROT ASN 195 CG ) 0.13199 ( PROT ASN 195 OD1 ) 0.13199 ( PROT ASN 195 ND2 ) 0.13199 ( PROT ASN 195 HD21 ) 0.13199 ( PROT ASN 195 HD22 ) 0.13199 ( PROT ASN 195 C ) 0.16499 ( PROT ASN 195 O ) 0.16499 ( PROT PHE 196 N ) 0.16499 ( PROT PHE 196 H ) 0.13199 ( PROT PHE 196 CA ) 0.16499 ( PROT PHE 196 CB ) 0.13199 ( PROT PHE 196 CG ) 0.13199 ( PROT PHE 196 CD1 ) 0.13199 ( PROT PHE 196 CD2 ) 0.13199 ( PROT PHE 196 CE1 ) 0.13199 ( PROT PHE 196 CE2 ) 0.13199 ( PROT PHE 196 CZ ) 0.13199 ( PROT PHE 196 C ) 0.16499 ( PROT PHE 196 O ) 0.16499 ( PROT GLY 197 N ) 0.16499 ( PROT GLY 197 H ) 0.13199 ( PROT GLY 197 CA ) 0.16499 ( PROT GLY 197 C ) 0.16499 ( PROT GLY 197 O ) 0.16499 ( PROT VAL 198 N ) 0.16499 ( PROT VAL 198 H ) 0.13199 ( PROT VAL 198 CA ) 0.16499 ( PROT VAL 198 CB ) 0.13199 ( PROT VAL 198 CG1 ) 0.13199 ( PROT VAL 198 CG2 ) 0.13199 ( PROT VAL 198 C ) 0.16499 ( PROT VAL 198 O ) 0.16499 ( PROT LEU 199 N ) 0.16499 ( PROT LEU 199 H ) 0.13199 ( PROT LEU 199 CA ) 0.16499 ( PROT LEU 199 CB ) 0.13199 ( PROT LEU 199 CG ) 0.13199 ( PROT LEU 199 CD1 ) 0.13199 ( PROT LEU 199 CD2 ) 0.13199 ( PROT LEU 199 C ) 0.16499 ( PROT LEU 199 O ) 0.16499 ( PROT GLY 200 N ) 0.16499 ( PROT GLY 200 H ) 0.13199 ( PROT GLY 200 CA ) 0.16499 ( PROT GLY 200 C ) 0.16499 ( PROT GLY 200 O ) 0.16499 ( PROT LEU 201 N ) 0.16499 ( PROT LEU 201 H ) 0.13199 ( PROT LEU 201 CA ) 0.16499 ( PROT LEU 201 CB ) 0.13199 ( PROT LEU 201 CG ) 0.13199 ( PROT LEU 201 CD1 ) 0.13199 ( PROT LEU 201 CD2 ) 0.13199 ( PROT LEU 201 C ) 0.16499 ( PROT LEU 201 O ) 0.16499 ( PROT ASP 202 N ) 0.16499 ( PROT ASP 202 H ) 0.13199 ( PROT ASP 202 CA ) 0.16499 ( PROT ASP 202 CB ) 0.13199 ( PROT ASP 202 CG ) 0.13199 ( PROT ASP 202 OD1 ) 0.13199 ( PROT ASP 202 OD2 ) 0.13199 ( PROT ASP 202 C ) 0.16499 ( PROT ASP 202 O ) 0.16499 ( PROT LEU 203 N ) 0.16499 ( PROT LEU 203 H ) 0.13199 ( PROT LEU 203 CA ) 0.16499 ( PROT LEU 203 CB ) 0.13199 ( PROT LEU 203 CG ) 0.13199 ( PROT LEU 203 CD1 ) 0.13199 ( PROT LEU 203 CD2 ) 0.13199 ( PROT LEU 203 C ) 0.16499 ( PROT LEU 203 O ) 0.16499 ( PROT TRP 204 N ) 0.16499 ( PROT TRP 204 H ) 0.13199 ( PROT TRP 204 CA ) 0.16499 ( PROT TRP 204 CB ) 0.13199 ( PROT TRP 204 CG ) 0.13199 ( PROT TRP 204 CD2 ) 0.13199 ( PROT TRP 204 CE2 ) 0.13199 ( PROT TRP 204 CE3 ) 0.13199 ( PROT TRP 204 CD1 ) 0.13199 ( PROT TRP 204 NE1 ) 0.13199 ( PROT TRP 204 HE1 ) 0.13199 ( PROT TRP 204 CZ2 ) 0.13199 ( PROT TRP 204 CZ3 ) 0.13199 ( PROT TRP 204 CH2 ) 0.13199 ( PROT TRP 204 C ) 0.16499 ( PROT TRP 204 O ) 0.16499 ( PROT GLN 205 N ) 0.16499 ( PROT GLN 205 H ) 0.13199 ( PROT GLN 205 CA ) 0.16499 ( PROT GLN 205 CB ) 0.13199 ( PROT GLN 205 CG ) 0.13199 ( PROT GLN 205 CD ) 0.13199 ( PROT GLN 205 OE1 ) 0.13199 ( PROT GLN 205 NE2 ) 0.13199 ( PROT GLN 205 HE21 ) 0.13199 ( PROT GLN 205 HE22 ) 0.13199 ( PROT GLN 205 C ) 0.16499 ( PROT GLN 205 O ) 0.16499 ( PROT VAL 206 N ) 0.16499 ( PROT VAL 206 H ) 0.13199 ( PROT VAL 206 CA ) 0.16499 ( PROT VAL 206 CB ) 0.13199 ( PROT VAL 206 CG1 ) 0.13199 ( PROT VAL 206 CG2 ) 0.13199 ( PROT VAL 206 C ) 0.16499 ( PROT VAL 206 O ) 0.16499 ( PROT LYS 207 N ) 0.16499 ( PROT LYS 207 H ) 0.13199 ( PROT LYS 207 CA ) 0.16499 ( PROT LYS 207 CB ) 0.13199 ( PROT LYS 207 CG ) 0.13199 ( PROT LYS 207 CD ) 0.13199 ( PROT LYS 207 CE ) 0.13199 ( PROT LYS 207 NZ ) 0.13199 ( PROT LYS 207 HZ1 ) 0.13199 ( PROT LYS 207 HZ2 ) 0.13199 ( PROT LYS 207 HZ3 ) 0.13199 ( PROT LYS 207 C ) 0.16499 ( PROT LYS 207 O ) 0.16499 ( PROT SER 208 N ) 0.16499 ( PROT SER 208 H ) 0.13199 ( PROT SER 208 CA ) 0.16499 ( PROT SER 208 CB ) 0.13199 ( PROT SER 208 OG ) 0.13199 ( PROT SER 208 HG ) 0.13199 ( PROT SER 208 C ) 0.16499 ( PROT SER 208 O ) 0.16499 ( PROT GLY 209 N ) 0.16499 ( PROT GLY 209 H ) 0.13199 ( PROT GLY 209 CA ) 0.16499 ( PROT GLY 209 C ) 0.16499 ( PROT GLY 209 O ) 0.16499 ( PROT THR 210 N ) 0.16499 ( PROT THR 210 H ) 0.13199 ( PROT THR 210 CA ) 0.16499 ( PROT THR 210 CB ) 0.13199 ( PROT THR 210 OG1 ) 0.13199 ( PROT THR 210 HG1 ) 0.13199 ( PROT THR 210 CG2 ) 0.13199 ( PROT THR 210 C ) 0.16499 ( PROT THR 210 O ) 0.16499 ( PROT ILE 211 N ) 0.16499 ( PROT ILE 211 H ) 0.13199 ( PROT ILE 211 CA ) 0.16499 ( PROT ILE 211 CB ) 0.13199 ( PROT ILE 211 CG2 ) 0.13199 ( PROT ILE 211 CG1 ) 0.13199 ( PROT ILE 211 CD ) 0.13199 ( PROT ILE 211 C ) 0.16499 ( PROT ILE 211 O ) 0.16499 ( PROT PHE 212 N ) 0.16499 ( PROT PHE 212 H ) 0.13199 ( PROT PHE 212 CA ) 0.16499 ( PROT PHE 212 CB ) 0.13199 ( PROT PHE 212 CG ) 0.13199 ( PROT PHE 212 CD1 ) 0.13199 ( PROT PHE 212 CD2 ) 0.13199 ( PROT PHE 212 CE1 ) 0.13199 ( PROT PHE 212 CE2 ) 0.13199 ( PROT PHE 212 CZ ) 0.13199 ( PROT PHE 212 C ) 0.16499 ( PROT PHE 212 O ) 0.16499 ( PROT ASP 213 N ) 0.16499 ( PROT ASP 213 H ) 0.13199 ( PROT ASP 213 CA ) 0.16499 ( PROT ASP 213 CB ) 0.13199 ( PROT ASP 213 CG ) 0.13199 ( PROT ASP 213 OD1 ) 0.13199 ( PROT ASP 213 OD2 ) 0.13199 ( PROT ASP 213 C ) 0.16499 ( PROT ASP 213 O ) 0.16499 ( PROT ASN 214 N ) 0.16499 ( PROT ASN 214 H ) 0.13199 ( PROT ASN 214 CA ) 0.16499 ( PROT ASN 214 CB ) 0.13199 ( PROT ASN 214 CG ) 0.13199 ( PROT ASN 214 OD1 ) 0.13199 ( PROT ASN 214 ND2 ) 0.13199 ( PROT ASN 214 HD21 ) 0.13199 ( PROT ASN 214 HD22 ) 0.13199 ( PROT ASN 214 C ) 0.16499 ( PROT ASN 214 O ) 0.16499 ( PROT PHE 215 N ) 0.16499 ( PROT PHE 215 H ) 0.13199 ( PROT PHE 215 CA ) 0.16499 ( PROT PHE 215 CB ) 0.13199 ( PROT PHE 215 CG ) 0.13199 ( PROT PHE 215 CD1 ) 0.13199 ( PROT PHE 215 CD2 ) 0.13199 ( PROT PHE 215 CE1 ) 0.13199 ( PROT PHE 215 CE2 ) 0.13199 ( PROT PHE 215 CZ ) 0.13199 ( PROT PHE 215 C ) 0.16499 ( PROT PHE 215 O ) 0.16499 ( PROT LEU 216 N ) 0.16499 ( PROT LEU 216 H ) 0.13199 ( PROT LEU 216 CA ) 0.16499 ( PROT LEU 216 CB ) 0.13199 ( PROT LEU 216 CG ) 0.13199 ( PROT LEU 216 CD1 ) 0.13199 ( PROT LEU 216 CD2 ) 0.13199 ( PROT LEU 216 C ) 0.16499 ( PROT LEU 216 O ) 0.16499 ( PROT ILE 217 N ) 0.16499 ( PROT ILE 217 H ) 0.13199 ( PROT ILE 217 CA ) 0.16499 ( PROT ILE 217 CB ) 0.13199 ( PROT ILE 217 CG2 ) 0.13199 ( PROT ILE 217 CG1 ) 0.13199 ( PROT ILE 217 CD ) 0.13199 ( PROT ILE 217 C ) 0.16499 ( PROT ILE 217 O ) 0.16499 ( PROT THR 218 N ) 0.16499 ( PROT THR 218 H ) 0.13199 ( PROT THR 218 CA ) 0.16499 ( PROT THR 218 CB ) 0.13199 ( PROT THR 218 OG1 ) 0.13199 ( PROT THR 218 HG1 ) 0.13199 ( PROT THR 218 CG2 ) 0.13199 ( PROT THR 218 C ) 0.16499 ( PROT THR 218 O ) 0.16499 ( PROT ASN 219 N ) 0.16499 ( PROT ASN 219 H ) 0.13199 ( PROT ASN 219 CA ) 0.16499 ( PROT ASN 219 CB ) 0.13199 ( PROT ASN 219 CG ) 0.13199 ( PROT ASN 219 OD1 ) 0.13199 ( PROT ASN 219 ND2 ) 0.13199 ( PROT ASN 219 HD21 ) 0.13199 ( PROT ASN 219 HD22 ) 0.13199 ( PROT ASN 219 C ) 0.16499 ( PROT ASN 219 O ) 0.16499 ( PROT ASP 220 N ) 0.16499 ( PROT ASP 220 H ) 0.13199 ( PROT ASP 220 CA ) 0.16499 ( PROT ASP 220 CB ) 0.13199 ( PROT ASP 220 CG ) 0.13199 ( PROT ASP 220 OD1 ) 0.13199 ( PROT ASP 220 OD2 ) 0.13199 ( PROT ASP 220 C ) 0.16499 ( PROT ASP 220 O ) 0.16499 ( PROT GLU 221 N ) 0.16499 ( PROT GLU 221 H ) 0.13199 ( PROT GLU 221 CA ) 0.16499 ( PROT GLU 221 CB ) 0.13199 ( PROT GLU 221 CG ) 0.13199 ( PROT GLU 221 CD ) 0.13199 ( PROT GLU 221 OE1 ) 0.13199 ( PROT GLU 221 OE2 ) 0.13199 ( PROT GLU 221 C ) 0.16499 ( PROT GLU 221 O ) 0.16499 ( PROT ALA 222 N ) 0.16499 ( PROT ALA 222 H ) 0.13199 ( PROT ALA 222 CA ) 0.16499 ( PROT ALA 222 CB ) 0.13199 ( PROT ALA 222 C ) 0.16499 ( PROT ALA 222 O ) 0.16499 ( PROT TYR 223 N ) 0.16499 ( PROT TYR 223 H ) 0.13199 ( PROT TYR 223 CA ) 0.16499 ( PROT TYR 223 CB ) 0.13199 ( PROT TYR 223 CG ) 0.13199 ( PROT TYR 223 CD1 ) 0.13199 ( PROT TYR 223 CE1 ) 0.13199 ( PROT TYR 223 CD2 ) 0.13199 ( PROT TYR 223 CE2 ) 0.13199 ( PROT TYR 223 CZ ) 0.13199 ( PROT TYR 223 OH ) 0.13199 ( PROT TYR 223 HH ) 0.13199 ( PROT TYR 223 C ) 0.16499 ( PROT TYR 223 O ) 0.16499 ( PROT ALA 224 N ) 0.16499 ( PROT ALA 224 H ) 0.13199 ( PROT ALA 224 CA ) 0.16499 ( PROT ALA 224 CB ) 0.13199 ( PROT ALA 224 C ) 0.16499 ( PROT ALA 224 O ) 0.16499 ( PROT GLU 225 N ) 0.16499 ( PROT GLU 225 H ) 0.13199 ( PROT GLU 225 CA ) 0.16499 ( PROT GLU 225 CB ) 0.13199 ( PROT GLU 225 CG ) 0.13199 ( PROT GLU 225 CD ) 0.13199 ( PROT GLU 225 OE1 ) 0.13199 ( PROT GLU 225 OE2 ) 0.13199 ( PROT GLU 225 C ) 0.16499 ( PROT GLU 225 O ) 0.16499 ( PROT GLU 226 N ) 0.16499 ( PROT GLU 226 H ) 0.13199 ( PROT GLU 226 CA ) 0.16499 ( PROT GLU 226 CB ) 0.13199 ( PROT GLU 226 CG ) 0.13199 ( PROT GLU 226 CD ) 0.13199 ( PROT GLU 226 OE1 ) 0.13199 ( PROT GLU 226 OE2 ) 0.13199 ( PROT GLU 226 C ) 0.16499 ( PROT GLU 226 O ) 0.16499 ( PROT PHE 227 N ) 0.16499 ( PROT PHE 227 H ) 0.13199 ( PROT PHE 227 CA ) 0.16499 ( PROT PHE 227 CB ) 0.13199 ( PROT PHE 227 CG ) 0.13199 ( PROT PHE 227 CD1 ) 0.13199 ( PROT PHE 227 CD2 ) 0.13199 ( PROT PHE 227 CE1 ) 0.13199 ( PROT PHE 227 CE2 ) 0.13199 ( PROT PHE 227 CZ ) 0.13199 ( PROT PHE 227 C ) 0.16499 ( PROT PHE 227 O ) 0.16499 ( PROT GLY 228 N ) 0.16499 ( PROT GLY 228 H ) 0.13199 ( PROT GLY 228 CA ) 0.16499 ( PROT GLY 228 C ) 0.16499 ( PROT GLY 228 O ) 0.16499 ( PROT ASN 229 N ) 0.16499 ( PROT ASN 229 H ) 0.13199 ( PROT ASN 229 CA ) 0.16499 ( PROT ASN 229 CB ) 0.13199 ( PROT ASN 229 CG ) 0.13199 ( PROT ASN 229 OD1 ) 0.13199 ( PROT ASN 229 ND2 ) 0.13199 ( PROT ASN 229 HD21 ) 0.13199 ( PROT ASN 229 HD22 ) 0.13199 ( PROT ASN 229 C ) 0.16499 ( PROT ASN 229 O ) 0.16499 ( PROT GLU 230 N ) 0.16499 ( PROT GLU 230 H ) 0.13199 ( PROT GLU 230 CA ) 0.16499 ( PROT GLU 230 CB ) 0.13199 ( PROT GLU 230 CG ) 0.13199 ( PROT GLU 230 CD ) 0.13199 ( PROT GLU 230 OE1 ) 0.13199 ( PROT GLU 230 OE2 ) 0.13199 ( PROT GLU 230 C ) 0.16499 ( PROT GLU 230 O ) 0.16499 ( PROT THR 231 N ) 0.16499 ( PROT THR 231 H ) 0.13199 ( PROT THR 231 CA ) 0.16499 ( PROT THR 231 CB ) 0.13199 ( PROT THR 231 OG1 ) 0.13199 ( PROT THR 231 HG1 ) 0.13199 ( PROT THR 231 CG2 ) 0.13199 ( PROT THR 231 C ) 0.16499 ( PROT THR 231 O ) 0.16499 ( PROT TRP 232 N ) 0.16499 ( PROT TRP 232 H ) 0.13199 ( PROT TRP 232 CA ) 0.16499 ( PROT TRP 232 CB ) 0.13199 ( PROT TRP 232 CG ) 0.13199 ( PROT TRP 232 CD2 ) 0.13199 ( PROT TRP 232 CE2 ) 0.13199 ( PROT TRP 232 CE3 ) 0.13199 ( PROT TRP 232 CD1 ) 0.13199 ( PROT TRP 232 NE1 ) 0.13199 ( PROT TRP 232 HE1 ) 0.13199 ( PROT TRP 232 CZ2 ) 0.13199 ( PROT TRP 232 CZ3 ) 0.13199 ( PROT TRP 232 CH2 ) 0.13199 ( PROT TRP 232 C ) 0.16499 ( PROT TRP 232 O ) 0.16499 ( PROT GLY 233 N ) 0.16499 ( PROT GLY 233 H ) 0.13199 ( PROT GLY 233 CA ) 0.16499 ( PROT GLY 233 C ) 0.16499 ( PROT GLY 233 O ) 0.16499 ( PROT VAL 234 N ) 0.16499 ( PROT VAL 234 H ) 0.13199 ( PROT VAL 234 CA ) 0.16499 ( PROT VAL 234 CB ) 0.13199 ( PROT VAL 234 CG1 ) 0.13199 ( PROT VAL 234 CG2 ) 0.13199 ( PROT VAL 234 C ) 0.16499 ( PROT VAL 234 O ) 0.16499 ( PROT THR 235 N ) 0.16499 ( PROT THR 235 H ) 0.13199 ( PROT THR 235 CA ) 0.16499 ( PROT THR 235 CB ) 0.13199 ( PROT THR 235 OG1 ) 0.13199 ( PROT THR 235 HG1 ) 0.13199 ( PROT THR 235 CG2 ) 0.13199 ( PROT THR 235 C ) 0.16499 ( PROT THR 235 O ) 0.16499 ( PROT LYS 236 N ) 0.16499 ( PROT LYS 236 H ) 0.13199 ( PROT LYS 236 CA ) 0.16499 ( PROT LYS 236 CB ) 0.13199 ( PROT LYS 236 CG ) 0.13199 ( PROT LYS 236 CD ) 0.13199 ( PROT LYS 236 CE ) 0.13199 ( PROT LYS 236 NZ ) 0.13199 ( PROT LYS 236 HZ1 ) 0.13199 ( PROT LYS 236 HZ2 ) 0.13199 ( PROT LYS 236 HZ3 ) 0.13199 ( PROT LYS 236 C ) 0.16499 ( PROT LYS 236 O ) 0.16499 ( PROT ALA 237 N ) 0.16499 ( PROT ALA 237 H ) 0.13199 ( PROT ALA 237 CA ) 0.16499 ( PROT ALA 237 CB ) 0.13199 ( PROT ALA 237 C ) 0.16499 ( PROT ALA 237 O ) 0.16499 ( PROT ALA 238 N ) 0.16499 ( PROT ALA 238 H ) 0.13199 ( PROT ALA 238 CA ) 0.16499 ( PROT ALA 238 CB ) 0.13199 ( PROT ALA 238 C ) 0.16499 ( PROT ALA 238 O ) 0.16499 ( PROT GLU 239 N ) 0.16499 ( PROT GLU 239 H ) 0.13199 ( PROT GLU 239 CA ) 0.16499 ( PROT GLU 239 CB ) 0.13199 ( PROT GLU 239 CG ) 0.13199 ( PROT GLU 239 CD ) 0.13199 ( PROT GLU 239 OE1 ) 0.13199 ( PROT GLU 239 OE2 ) 0.13199 ( PROT GLU 239 C ) 0.16499 ( PROT GLU 239 O ) 0.16499 ( PROT LYS 240 N ) 0.16499 ( PROT LYS 240 H ) 0.13199 ( PROT LYS 240 CA ) 0.16499 ( PROT LYS 240 CB ) 0.13199 ( PROT LYS 240 CG ) 0.13199 ( PROT LYS 240 CD ) 0.13199 ( PROT LYS 240 CE ) 0.13199 ( PROT LYS 240 NZ ) 0.13199 ( PROT LYS 240 HZ1 ) 0.13199 ( PROT LYS 240 HZ2 ) 0.13199 ( PROT LYS 240 HZ3 ) 0.13199 ( PROT LYS 240 C ) 0.16499 ( PROT LYS 240 O ) 0.16499 ( PROT GLN 241 N ) 0.16499 ( PROT GLN 241 H ) 0.13199 ( PROT GLN 241 CA ) 0.16499 ( PROT GLN 241 CB ) 0.13199 ( PROT GLN 241 CG ) 0.13199 ( PROT GLN 241 CD ) 0.13199 ( PROT GLN 241 OE1 ) 0.13199 ( PROT GLN 241 NE2 ) 0.13199 ( PROT GLN 241 HE21 ) 0.13199 ( PROT GLN 241 HE22 ) 0.13199 ( PROT GLN 241 C ) 0.16499 ( PROT GLN 241 O ) 0.16499 ( PROT MET 242 N ) 0.16499 ( PROT MET 242 H ) 0.13199 ( PROT MET 242 CA ) 0.16499 ( PROT MET 242 CB ) 0.13199 ( PROT MET 242 CG ) 0.13199 ( PROT MET 242 SD ) 0.13199 ( PROT MET 242 CE ) 0.13199 ( PROT MET 242 C ) 0.16499 ( PROT MET 242 O ) 0.16499 ( PROT LYS 243 N ) 0.16499 ( PROT LYS 243 H ) 0.13199 ( PROT LYS 243 CA ) 0.16499 ( PROT LYS 243 CB ) 0.13199 ( PROT LYS 243 CG ) 0.13199 ( PROT LYS 243 CD ) 0.13199 ( PROT LYS 243 CE ) 0.13199 ( PROT LYS 243 NZ ) 0.13199 ( PROT LYS 243 HZ1 ) 0.13199 ( PROT LYS 243 HZ2 ) 0.13199 ( PROT LYS 243 HZ3 ) 0.13199 ( PROT LYS 243 C ) 0.16499 ( PROT LYS 243 O ) 0.16499 ( PROT ASP 244 N ) 0.16499 ( PROT ASP 244 H ) 0.13199 ( PROT ASP 244 CA ) 0.16499 ( PROT ASP 244 CB ) 0.13199 ( PROT ASP 244 CG ) 0.13199 ( PROT ASP 244 OD1 ) 0.13199 ( PROT ASP 244 OD2 ) 0.13199 ( PROT ASP 244 C ) 0.16499 ( PROT ASP 244 O ) 0.16499 ( PROT LYS 245 N ) 0.16499 ( PROT LYS 245 H ) 0.13199 ( PROT LYS 245 CA ) 0.16499 ( PROT LYS 245 CB ) 0.13199 ( PROT LYS 245 CG ) 0.13199 ( PROT LYS 245 CD ) 0.13199 ( PROT LYS 245 CE ) 0.13199 ( PROT LYS 245 NZ ) 0.13199 ( PROT LYS 245 HZ1 ) 0.13199 ( PROT LYS 245 HZ2 ) 0.13199 ( PROT LYS 245 HZ3 ) 0.13199 ( PROT LYS 245 C ) 0.16499 ( PROT LYS 245 O ) 0.16499 ( PROT GLN 246 N ) 0.16499 ( PROT GLN 246 H ) 0.13199 ( PROT GLN 246 CA ) 0.16499 ( PROT GLN 246 CB ) 0.13199 ( PROT GLN 246 CG ) 0.13199 ( PROT GLN 246 CD ) 0.13199 ( PROT GLN 246 OE1 ) 0.13199 ( PROT GLN 246 NE2 ) 0.13199 ( PROT GLN 246 HE21 ) 0.13199 ( PROT GLN 246 HE22 ) 0.13199 ( PROT GLN 246 C ) 0.16499 ( PROT GLN 246 O ) 0.16499 ( PROT ASP 247 N ) 0.16499 ( PROT ASP 247 H ) 0.13199 ( PROT ASP 247 CA ) 0.16499 ( PROT ASP 247 CB ) 0.13199 ( PROT ASP 247 CG ) 0.13199 ( PROT ASP 247 OD1 ) 0.13199 ( PROT ASP 247 OD2 ) 0.13199 ( PROT ASP 247 C ) 0.16499 ( PROT ASP 247 O ) 0.16499 ( PROT GLU 248 N ) 0.16499 ( PROT GLU 248 H ) 0.13199 ( PROT GLU 248 CA ) 0.16499 ( PROT GLU 248 CB ) 0.13199 ( PROT GLU 248 CG ) 0.13199 ( PROT GLU 248 CD ) 0.13199 ( PROT GLU 248 OE1 ) 0.13199 ( PROT GLU 248 OE2 ) 0.13199 ( PROT GLU 248 C ) 0.16499 ( PROT GLU 248 O ) 0.16499 ( PROT GLU 249 N ) 0.16499 ( PROT GLU 249 H ) 0.13199 ( PROT GLU 249 CA ) 0.16499 ( PROT GLU 249 CB ) 0.13199 ( PROT GLU 249 CG ) 0.13199 ( PROT GLU 249 CD ) 0.13199 ( PROT GLU 249 OE1 ) 0.13199 ( PROT GLU 249 OE2 ) 0.13199 ( PROT GLU 249 C ) 0.16499 ( PROT GLU 249 OT1 ) 0.13199 ( PROT GLU 249 OT2 ) 0.13199 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35910 35.19730 108.53885 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00087 0.00172 0.00040 ROTATION MATRIX 1.000000 -0.000221 -0.000096 0.000221 1.000000 -0.000060 0.000096 0.000060 1.000000 AXIS OF ROTATION IS -0.242073 0.384719 -0.890726 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 1161.2169 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.690711 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.6907" Parameter: A <- "0.6907" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41717 35.26036 108.71173 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00388 0.01429 0.00222 ROTATION MATRIX 0.999999 -0.000840 -0.000733 0.000839 1.000000 -0.000367 0.000733 0.000366 1.000000 AXIS OF ROTATION IS -0.312257 0.624700 -0.715713 ANGLE IS 0.07 TOTAL SQUARE DIFF IS 97.5576 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.625938 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.6907" RDCMND substituted energy or value "?RMS" to " 0.6259" Parameter: A <- "0.6907 0.6259" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *10200 0.6907 0.6259 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 258.41" Parameter: H <- "258.41" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3189.10121 258.40823 0.18218 ENER INTERN> 65.69791 326.50742 0.00000 255.30350 49.64434 ENER EXTERN> -2327.56623 -1558.68816 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3189.10" Parameter: B <- "-3189.10" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1558.69" Parameter: C <- "-1558.69" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2327.57" Parameter: C <- "-3886.26" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3886.26" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 65.70" Parameter: D <- "65.70" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 326.51" Parameter: D <- " 392.21" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 255.30" Parameter: D <- " 647.51" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 49.64" Parameter: D <- " 697.15" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 697.15" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 10200 ENER= -3189.10 GRMS= 0.18 ELEC= -1558.69 VDW= -2327.57 RDTITL> *EXTERNAL= -3886.26 INTERNAL= 697.15 USER= 0.00 HARM= 258.41 RDTITL> *BOND= 65.70 ANGL= 326.51 DIHE= 255.30 IMPR= 49.64 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 507565 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508190 ATOM PAIRS WERE FOUND FOR ATOM LIST 37253 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3020.97587 -168.12534 0.07282 0.02000 MINI INTERN> 65.69791 326.50742 0.00000 255.30350 49.64434 MINI EXTERN> -2327.56623 -1558.68816 0.00000 0.00000 0.00000 MINI CONSTR> 168.12534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -2961.47888 -59.49699 7.10308 0.00360 MINI INTERN> 115.83271 333.55420 0.00000 256.86987 52.21445 MINI EXTERN> -2327.80342 -1566.32536 0.00000 0.00000 0.00000 MINI CONSTR> 174.17868 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508170 ATOM PAIRS WERE FOUND FOR ATOM LIST 37242 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -3021.77128 60.29240 0.36601 0.00065 MINI INTERN> 65.09309 326.94176 0.00000 256.82013 50.73799 MINI EXTERN> -2328.57368 -1566.87305 0.00000 0.00000 0.00000 MINI CONSTR> 174.08248 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3022.26562 0.49434 0.44909 0.00028 MINI INTERN> 65.17234 326.72599 0.00000 256.73072 50.45424 MINI EXTERN> -2328.75649 -1566.52252 0.00000 0.00000 0.00000 MINI CONSTR> 173.93010 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508183 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -3022.68642 0.42080 0.13939 0.00012 MINI INTERN> 65.08961 326.29821 0.00000 256.71450 50.33247 MINI EXTERN> -2328.84831 -1566.14838 0.00000 0.00000 0.00000 MINI CONSTR> 173.87549 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3022.78677 0.10035 0.17256 0.00013 MINI INTERN> 65.11316 326.18494 0.00000 256.67396 50.24642 MINI EXTERN> -2328.88828 -1565.97761 0.00000 0.00000 0.00000 MINI CONSTR> 173.86064 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508197 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -3022.90739 0.12061 0.05222 0.00005 MINI INTERN> 65.05541 326.21459 0.00000 256.61844 50.20359 MINI EXTERN> -2328.88957 -1565.97472 0.00000 0.00000 0.00000 MINI CONSTR> 173.86487 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3022.93523 0.02784 0.19047 0.00013 MINI INTERN> 65.19137 326.05077 0.00000 256.58090 50.13958 MINI EXTERN> -2328.95784 -1565.81988 0.00000 0.00000 0.00000 MINI CONSTR> 173.87988 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508207 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -3023.03643 0.10120 0.07024 0.00006 MINI INTERN> 65.05303 326.19987 0.00000 256.51547 50.12925 MINI EXTERN> -2328.93121 -1565.90703 0.00000 0.00000 0.00000 MINI CONSTR> 173.90418 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3023.08610 0.04967 0.06384 0.00006 MINI INTERN> 65.06560 326.17836 0.00000 256.47025 50.10731 MINI EXTERN> -2328.95400 -1565.88529 0.00000 0.00000 0.00000 MINI CONSTR> 173.93167 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508218 ATOM PAIRS WERE FOUND FOR ATOM LIST 37247 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -3023.13099 0.04489 0.07043 0.00006 MINI INTERN> 65.07874 326.18733 0.00000 256.42475 50.08985 MINI EXTERN> -2328.97580 -1565.90111 0.00000 0.00000 0.00000 MINI CONSTR> 173.96524 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3023.16822 0.03723 0.09919 0.00006 MINI INTERN> 65.07274 326.18977 0.00000 256.37863 50.07670 MINI EXTERN> -2328.99302 -1565.89618 0.00000 0.00000 0.00000 MINI CONSTR> 174.00315 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508219 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -3023.20380 0.03558 0.10961 0.00007 MINI INTERN> 65.09254 326.18859 0.00000 256.33839 50.06698 MINI EXTERN> -2329.01420 -1565.91846 0.00000 0.00000 0.00000 MINI CONSTR> 174.04236 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3023.24201 0.03821 0.09496 0.00007 MINI INTERN> 65.11900 326.20302 0.00000 256.30266 50.05953 MINI EXTERN> -2329.03662 -1565.97292 0.00000 0.00000 0.00000 MINI CONSTR> 174.08333 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508228 ATOM PAIRS WERE FOUND FOR ATOM LIST 37245 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -3023.27881 0.03680 0.11038 0.00007 MINI INTERN> 65.08210 326.24427 0.00000 256.25977 50.05032 MINI EXTERN> -2329.05294 -1565.99796 0.00000 0.00000 0.00000 MINI CONSTR> 174.13564 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3023.31138 0.03257 0.11400 0.00007 MINI INTERN> 65.13882 326.23325 0.00000 256.23241 50.04566 MINI EXTERN> -2329.08270 -1566.05967 0.00000 0.00000 0.00000 MINI CONSTR> 174.18084 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508238 ATOM PAIRS WERE FOUND FOR ATOM LIST 37244 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -3023.34615 0.03477 0.10197 0.00008 MINI INTERN> 65.12711 326.24053 0.00000 256.19749 50.04138 MINI EXTERN> -2329.09877 -1566.08416 0.00000 0.00000 0.00000 MINI CONSTR> 174.23027 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3023.39059 0.04444 0.03450 0.00003 MINI INTERN> 65.18001 326.15703 0.00000 256.17778 50.02590 MINI EXTERN> -2329.14541 -1566.06558 0.00000 0.00000 0.00000 MINI CONSTR> 174.27968 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508233 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -3023.40277 0.01219 0.13420 0.00008 MINI INTERN> 65.12097 326.25064 0.00000 256.13923 50.03160 MINI EXTERN> -2329.14146 -1566.13905 0.00000 0.00000 0.00000 MINI CONSTR> 174.33529 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3023.43306 0.03029 0.12835 0.00009 MINI INTERN> 65.16544 326.26650 0.00000 256.11505 50.03334 MINI EXTERN> -2329.16186 -1566.24115 0.00000 0.00000 0.00000 MINI CONSTR> 174.38962 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508235 ATOM PAIRS WERE FOUND FOR ATOM LIST 37247 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -3023.48125 0.04819 0.04121 0.00004 MINI INTERN> 65.19884 326.17068 0.00000 256.10140 50.01573 MINI EXTERN> -2329.21046 -1566.19831 0.00000 0.00000 0.00000 MINI CONSTR> 174.44086 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -3023.50818 0.02693 0.03244 0.00004 MINI INTERN> 65.19242 326.19121 0.00000 256.08039 50.01576 MINI EXTERN> -2329.22476 -1566.25367 0.00000 0.00000 0.00000 MINI CONSTR> 174.49049 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508245 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -3023.53737 0.02918 0.04915 0.00004 MINI INTERN> 65.21233 326.17633 0.00000 256.05931 50.01119 MINI EXTERN> -2329.25328 -1566.29500 0.00000 0.00000 0.00000 MINI CONSTR> 174.55176 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -3023.56323 0.02587 0.03283 0.00004 MINI INTERN> 65.19251 326.20542 0.00000 256.04023 50.01217 MINI EXTERN> -2329.26394 -1566.34993 0.00000 0.00000 0.00000 MINI CONSTR> 174.60031 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508245 ATOM PAIRS WERE FOUND FOR ATOM LIST 37249 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -3023.59049 0.02726 0.05719 0.00004 MINI INTERN> 65.20918 326.18982 0.00000 256.02221 50.00736 MINI EXTERN> -2329.29298 -1566.38941 0.00000 0.00000 0.00000 MINI CONSTR> 174.66333 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -3023.61792 0.02743 0.04820 0.00004 MINI INTERN> 65.21059 326.20437 0.00000 256.00507 50.00873 MINI EXTERN> -2329.30932 -1566.45595 0.00000 0.00000 0.00000 MINI CONSTR> 174.71859 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508239 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -3023.64194 0.02402 0.06386 0.00005 MINI INTERN> 65.20658 326.20388 0.00000 255.98977 50.00479 MINI EXTERN> -2329.33213 -1566.49124 0.00000 0.00000 0.00000 MINI CONSTR> 174.77641 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -3023.67094 0.02901 0.04750 0.00005 MINI INTERN> 65.21348 326.21309 0.00000 255.97286 50.00785 MINI EXTERN> -2329.34829 -1566.56454 0.00000 0.00000 0.00000 MINI CONSTR> 174.83461 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508233 ATOM PAIRS WERE FOUND FOR ATOM LIST 37250 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -3023.69296 0.02202 0.07085 0.00005 MINI INTERN> 65.21790 326.20882 0.00000 255.96046 50.00450 MINI EXTERN> -2329.37211 -1566.60542 0.00000 0.00000 0.00000 MINI CONSTR> 174.89288 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -3023.71688 0.02392 0.07869 0.00005 MINI INTERN> 65.19196 326.22858 0.00000 255.94521 50.00181 MINI EXTERN> -2329.38958 -1566.64582 0.00000 0.00000 0.00000 MINI CONSTR> 174.95094 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508230 ATOM PAIRS WERE FOUND FOR ATOM LIST 37248 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -3023.74111 0.02423 0.07868 0.00005 MINI INTERN> 65.18979 326.23437 0.00000 255.93402 50.00151 MINI EXTERN> -2329.40847 -1566.70028 0.00000 0.00000 0.00000 MINI CONSTR> 175.00794 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -3023.76712 0.02601 0.08365 0.00006 MINI INTERN> 65.20668 326.22984 0.00000 255.92099 50.00204 MINI EXTERN> -2329.43143 -1566.76672 0.00000 0.00000 0.00000 MINI CONSTR> 175.07147 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508239 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -3023.79093 0.02382 0.08683 0.00006 MINI INTERN> 65.18157 326.24498 0.00000 255.90609 50.00187 MINI EXTERN> -2329.44531 -1566.80846 0.00000 0.00000 0.00000 MINI CONSTR> 175.12832 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -3023.81545 0.02452 0.08127 0.00006 MINI INTERN> 65.18415 326.25007 0.00000 255.89758 50.00151 MINI EXTERN> -2329.46590 -1566.86911 0.00000 0.00000 0.00000 MINI CONSTR> 175.18624 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508234 ATOM PAIRS WERE FOUND FOR ATOM LIST 37248 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -3023.84058 0.02513 0.08815 0.00006 MINI INTERN> 65.18512 326.25165 0.00000 255.88416 50.00076 MINI EXTERN> -2329.48789 -1566.92521 0.00000 0.00000 0.00000 MINI CONSTR> 175.25083 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -3023.87154 0.03096 0.03030 0.00003 MINI INTERN> 65.19077 326.26927 0.00000 255.86853 50.01082 MINI EXTERN> -2329.49355 -1567.02136 0.00000 0.00000 0.00000 MINI CONSTR> 175.30398 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508230 ATOM PAIRS WERE FOUND FOR ATOM LIST 37247 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -3023.88538 0.01384 0.09536 0.00007 MINI INTERN> 65.18912 326.25544 0.00000 255.86616 50.00219 MINI EXTERN> -2329.52502 -1567.03946 0.00000 0.00000 0.00000 MINI CONSTR> 175.36620 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -3023.91825 0.03287 0.03177 0.00003 MINI INTERN> 65.19351 326.27147 0.00000 255.84834 50.01184 MINI EXTERN> -2329.53126 -1567.13284 0.00000 0.00000 0.00000 MINI CONSTR> 175.42070 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508234 ATOM PAIRS WERE FOUND FOR ATOM LIST 37242 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -3023.92621 0.00796 0.11759 0.00007 MINI INTERN> 65.14599 326.29567 0.00000 255.84229 50.00154 MINI EXTERN> -2329.55463 -1567.13651 0.00000 0.00000 0.00000 MINI CONSTR> 175.47943 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -3023.95034 0.02413 0.10743 0.00007 MINI INTERN> 65.14144 326.29352 0.00000 255.83862 50.00037 MINI EXTERN> -2329.57623 -1567.18729 0.00000 0.00000 0.00000 MINI CONSTR> 175.53923 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508237 ATOM PAIRS WERE FOUND FOR ATOM LIST 37245 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -3023.98856 0.03822 0.03306 0.00003 MINI INTERN> 65.19319 326.27642 0.00000 255.81980 50.01327 MINI EXTERN> -2329.58881 -1567.30224 0.00000 0.00000 0.00000 MINI CONSTR> 175.59981 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -3024.00942 0.02087 0.02921 0.00003 MINI INTERN> 65.19142 326.27477 0.00000 255.81224 50.01311 MINI EXTERN> -2329.60652 -1567.34718 0.00000 0.00000 0.00000 MINI CONSTR> 175.65274 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508235 ATOM PAIRS WERE FOUND FOR ATOM LIST 37245 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -3024.03136 0.02194 0.02970 0.00003 MINI INTERN> 65.19381 326.27469 0.00000 255.80389 50.01387 MINI EXTERN> -2329.62500 -1567.40243 0.00000 0.00000 0.00000 MINI CONSTR> 175.70982 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -3024.05383 0.02246 0.02831 0.00004 MINI INTERN> 65.19003 326.27658 0.00000 255.79578 50.01404 MINI EXTERN> -2329.64371 -1567.45471 0.00000 0.00000 0.00000 MINI CONSTR> 175.76818 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508240 ATOM PAIRS WERE FOUND FOR ATOM LIST 37243 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -3024.07726 0.02343 0.04802 0.00004 MINI INTERN> 65.20610 326.27470 0.00000 255.78472 50.01762 MINI EXTERN> -2329.66372 -1567.53202 0.00000 0.00000 0.00000 MINI CONSTR> 175.83534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -3024.09889 0.02163 0.04066 0.00004 MINI INTERN> 65.19641 326.27600 0.00000 255.77753 50.01685 MINI EXTERN> -2329.68156 -1567.57416 0.00000 0.00000 0.00000 MINI CONSTR> 175.89005 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508237 ATOM PAIRS WERE FOUND FOR ATOM LIST 37249 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -3024.11970 0.02081 0.04302 0.00004 MINI INTERN> 65.20532 326.27145 0.00000 255.76979 50.01832 MINI EXTERN> -2329.70004 -1567.63077 0.00000 0.00000 0.00000 MINI CONSTR> 175.94622 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -3024.14158 0.02188 0.04366 0.00004 MINI INTERN> 65.20809 326.27173 0.00000 255.76288 50.01915 MINI EXTERN> -2329.71935 -1567.68883 0.00000 0.00000 0.00000 MINI CONSTR> 176.00474 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508241 ATOM PAIRS WERE FOUND FOR ATOM LIST 37249 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -3024.16053 0.01894 0.06099 0.00004 MINI INTERN> 65.22028 326.26485 0.00000 255.75309 50.02154 MINI EXTERN> -2329.73696 -1567.74585 0.00000 0.00000 0.00000 MINI CONSTR> 176.06253 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -3024.18284 0.02232 0.04984 0.00004 MINI INTERN> 65.21710 326.26644 0.00000 255.74814 50.02146 MINI EXTERN> -2329.75595 -1567.79794 0.00000 0.00000 0.00000 MINI CONSTR> 176.11790 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508246 ATOM PAIRS WERE FOUND FOR ATOM LIST 37248 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -3024.20093 0.01809 0.06449 0.00005 MINI INTERN> 65.23555 326.25624 0.00000 255.73911 50.02409 MINI EXTERN> -2329.77382 -1567.85571 0.00000 0.00000 0.00000 MINI CONSTR> 176.17361 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -3024.22595 0.02502 0.04245 0.00005 MINI INTERN> 65.20199 326.27132 0.00000 255.73391 50.02184 MINI EXTERN> -2329.79164 -1567.89602 0.00000 0.00000 0.00000 MINI CONSTR> 176.23265 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508257 ATOM PAIRS WERE FOUND FOR ATOM LIST 37252 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -3024.24330 0.01734 0.06864 0.00005 MINI INTERN> 65.23672 326.25605 0.00000 255.72475 50.02599 MINI EXTERN> -2329.81129 -1567.96688 0.00000 0.00000 0.00000 MINI CONSTR> 176.29136 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -3024.26495 0.02166 0.07800 0.00005 MINI INTERN> 65.22122 326.26281 0.00000 255.71653 50.02607 MINI EXTERN> -2329.82964 -1568.01729 0.00000 0.00000 0.00000 MINI CONSTR> 176.35534 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508270 ATOM PAIRS WERE FOUND FOR ATOM LIST 37255 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -3024.28429 0.01934 0.08007 0.00005 MINI INTERN> 65.24407 326.25312 0.00000 255.71010 50.02861 MINI EXTERN> -2329.84923 -1568.08180 0.00000 0.00000 0.00000 MINI CONSTR> 176.41083 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -3024.30490 0.02061 0.07715 0.00006 MINI INTERN> 65.23491 326.25614 0.00000 255.70363 50.02861 MINI EXTERN> -2329.86643 -1568.12777 0.00000 0.00000 0.00000 MINI CONSTR> 176.46601 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508264 ATOM PAIRS WERE FOUND FOR ATOM LIST 37253 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -3024.32464 0.01974 0.08763 0.00006 MINI INTERN> 65.23687 326.26021 0.00000 255.70022 50.02936 MINI EXTERN> -2329.88635 -1568.18956 0.00000 0.00000 0.00000 MINI CONSTR> 176.52459 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -3024.35041 0.02576 0.02703 0.00002 MINI INTERN> 65.16139 326.29339 0.00000 255.69807 50.02284 MINI EXTERN> -2329.89954 -1568.19898 0.00000 0.00000 0.00000 MINI CONSTR> 176.57242 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508269 ATOM PAIRS WERE FOUND FOR ATOM LIST 37255 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -3024.36082 0.01042 0.09396 0.00006 MINI INTERN> 65.23058 326.25640 0.00000 255.68399 50.03045 MINI EXTERN> -2329.91891 -1568.27438 0.00000 0.00000 0.00000 MINI CONSTR> 176.63104 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -3024.37749 0.01667 0.10734 0.00006 MINI INTERN> 65.25542 326.24889 0.00000 255.68271 50.03313 MINI EXTERN> -2329.93894 -1568.34338 0.00000 0.00000 0.00000 MINI CONSTR> 176.68467 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508272 ATOM PAIRS WERE FOUND FOR ATOM LIST 37254 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -3024.39654 0.01905 0.10380 0.00007 MINI INTERN> 65.27581 326.23469 0.00000 255.67433 50.03585 MINI EXTERN> -2329.95693 -1568.39872 0.00000 0.00000 0.00000 MINI CONSTR> 176.73843 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -3024.41432 0.01778 0.10863 0.00007 MINI INTERN> 65.24779 326.24507 0.00000 255.66499 50.03424 MINI EXTERN> -2329.97150 -1568.42726 0.00000 0.00000 0.00000 MINI CONSTR> 176.79235 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508277 ATOM PAIRS WERE FOUND FOR ATOM LIST 37257 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -3024.44637 0.03205 0.03121 0.00003 MINI INTERN> 65.14397 326.30353 0.00000 255.66905 50.02628 MINI EXTERN> -2329.98458 -1568.44850 0.00000 0.00000 0.00000 MINI CONSTR> 176.84389 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -3024.46374 0.01737 0.02666 0.00003 MINI INTERN> 65.14815 326.30039 0.00000 255.66308 50.02765 MINI EXTERN> -2329.99998 -1568.49531 0.00000 0.00000 0.00000 MINI CONSTR> 176.89229 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508283 ATOM PAIRS WERE FOUND FOR ATOM LIST 37255 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -3024.48218 0.01844 0.02732 0.00003 MINI INTERN> 65.14470 326.30233 0.00000 255.65772 50.02835 MINI EXTERN> -2330.01652 -1568.54382 0.00000 0.00000 0.00000 MINI CONSTR> 176.94507 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -3024.50112 0.01895 0.02560 0.00003 MINI INTERN> 65.14782 326.30004 0.00000 255.65170 50.02967 MINI EXTERN> -2330.03377 -1568.59554 0.00000 0.00000 0.00000 MINI CONSTR> 176.99894 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508283 ATOM PAIRS WERE FOUND FOR ATOM LIST 37253 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -3024.52120 0.02007 0.02605 0.00003 MINI INTERN> 65.14501 326.30068 0.00000 255.64563 50.03056 MINI EXTERN> -2330.05184 -1568.64791 0.00000 0.00000 0.00000 MINI CONSTR> 177.05668 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -3024.54062 0.01942 0.04794 0.00004 MINI INTERN> 65.11294 326.32429 0.00000 255.64155 50.02854 MINI EXTERN> -2330.07013 -1568.69691 0.00000 0.00000 0.00000 MINI CONSTR> 177.11911 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508281 ATOM PAIRS WERE FOUND FOR ATOM LIST 37252 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -3024.55967 0.01906 0.03738 0.00004 MINI INTERN> 65.12600 326.30951 0.00000 255.63455 50.03117 MINI EXTERN> -2330.08648 -1568.74479 0.00000 0.00000 0.00000 MINI CONSTR> 177.17037 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -3024.57675 0.01707 0.04430 0.00004 MINI INTERN> 65.11430 326.31635 0.00000 255.62977 50.03115 MINI EXTERN> -2330.10199 -1568.78832 0.00000 0.00000 0.00000 MINI CONSTR> 177.22200 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508287 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -3024.59267 0.01593 0.05597 0.00004 MINI INTERN> 65.09257 326.33485 0.00000 255.62623 50.02990 MINI EXTERN> -2330.11729 -1568.83222 0.00000 0.00000 0.00000 MINI CONSTR> 177.27329 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -3024.61314 0.02047 0.03864 0.00004 MINI INTERN> 65.12127 326.31917 0.00000 255.61921 50.03339 MINI EXTERN> -2330.13624 -1568.89601 0.00000 0.00000 0.00000 MINI CONSTR> 177.32607 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508293 ATOM PAIRS WERE FOUND FOR ATOM LIST 37252 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -3024.62824 0.01510 0.06021 0.00004 MINI INTERN> 65.08827 326.34188 0.00000 255.61591 50.03131 MINI EXTERN> -2330.15083 -1568.93369 0.00000 0.00000 0.00000 MINI CONSTR> 177.37891 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -3024.64480 0.01656 0.07243 0.00004 MINI INTERN> 65.08493 326.32989 0.00000 255.60911 50.03291 MINI EXTERN> -2330.16588 -1568.96823 0.00000 0.00000 0.00000 MINI CONSTR> 177.43248 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508297 ATOM PAIRS WERE FOUND FOR ATOM LIST 37253 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -3024.66240 0.01760 0.06381 0.00005 MINI INTERN> 65.07551 326.34524 0.00000 255.60561 50.03250 MINI EXTERN> -2330.18180 -1569.02045 0.00000 0.00000 0.00000 MINI CONSTR> 177.48099 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -3024.68033 0.01792 0.07462 0.00005 MINI INTERN> 65.08283 326.35240 0.00000 255.60036 50.03350 MINI EXTERN> -2330.20154 -1569.08668 0.00000 0.00000 0.00000 MINI CONSTR> 177.53880 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508304 ATOM PAIRS WERE FOUND FOR ATOM LIST 37255 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -3024.69736 0.01704 0.07179 0.00005 MINI INTERN> 65.07214 326.33964 0.00000 255.59411 50.03476 MINI EXTERN> -2330.21436 -1569.11124 0.00000 0.00000 0.00000 MINI CONSTR> 177.58758 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -3024.71390 0.01653 0.07583 0.00005 MINI INTERN> 65.08586 326.35290 0.00000 255.59015 50.03566 MINI EXTERN> -2330.23341 -1569.18297 0.00000 0.00000 0.00000 MINI CONSTR> 177.63792 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508308 ATOM PAIRS WERE FOUND FOR ATOM LIST 37254 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -3024.73076 0.01686 0.07246 0.00005 MINI INTERN> 65.06248 326.35932 0.00000 255.58568 50.03508 MINI EXTERN> -2330.24678 -1569.21400 0.00000 0.00000 0.00000 MINI CONSTR> 177.68747 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -3024.75298 0.02223 0.02523 0.00002 MINI INTERN> 65.15023 326.29136 0.00000 255.57462 50.04446 MINI EXTERN> -2330.26705 -1569.28119 0.00000 0.00000 0.00000 MINI CONSTR> 177.73459 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508309 ATOM PAIRS WERE FOUND FOR ATOM LIST 37254 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -3024.76239 0.00941 0.08349 0.00006 MINI INTERN> 65.05412 326.37016 0.00000 255.57640 50.03597 MINI EXTERN> -2330.27842 -1569.30858 0.00000 0.00000 0.00000 MINI CONSTR> 177.78796 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -3024.77651 0.01412 0.10057 0.00006 MINI INTERN> 65.07728 326.32313 0.00000 255.56696 50.04080 MINI EXTERN> -2330.29214 -1569.33038 0.00000 0.00000 0.00000 MINI CONSTR> 177.83784 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508314 ATOM PAIRS WERE FOUND FOR ATOM LIST 37249 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -3024.79182 0.01531 0.10297 0.00006 MINI INTERN> 65.06020 326.33554 0.00000 255.56321 50.04012 MINI EXTERN> -2330.30648 -1569.37060 0.00000 0.00000 0.00000 MINI CONSTR> 177.88618 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -3024.80793 0.01611 0.10034 0.00006 MINI INTERN> 65.03376 326.35823 0.00000 255.56040 50.03839 MINI EXTERN> -2330.32083 -1569.41257 0.00000 0.00000 0.00000 MINI CONSTR> 177.93469 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508321 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -3024.83542 0.02748 0.02886 0.00003 MINI INTERN> 65.15447 326.28709 0.00000 255.54930 50.04980 MINI EXTERN> -2330.34589 -1569.51198 0.00000 0.00000 0.00000 MINI CONSTR> 177.98180 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -3024.85047 0.01505 0.02460 0.00003 MINI INTERN> 65.14198 326.29294 0.00000 255.54538 50.04974 MINI EXTERN> -2330.35900 -1569.54764 0.00000 0.00000 0.00000 MINI CONSTR> 178.02612 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508322 ATOM PAIRS WERE FOUND FOR ATOM LIST 37246 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -3024.86634 0.01587 0.02529 0.00003 MINI INTERN> 65.14412 326.29152 0.00000 255.54043 50.05089 MINI EXTERN> -2330.37441 -1569.59300 0.00000 0.00000 0.00000 MINI CONSTR> 178.07411 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -3024.88253 0.01619 0.02475 0.00003 MINI INTERN> 65.14137 326.29405 0.00000 255.53577 50.05159 MINI EXTERN> -2330.38986 -1569.63830 0.00000 0.00000 0.00000 MINI CONSTR> 178.12286 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508316 ATOM PAIRS WERE FOUND FOR ATOM LIST 37249 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -3024.89919 0.01665 0.04141 0.00003 MINI INTERN> 65.17302 326.27103 0.00000 255.52815 50.05553 MINI EXTERN> -2330.40904 -1569.69577 0.00000 0.00000 0.00000 MINI CONSTR> 178.17789 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -3024.91406 0.01487 0.02480 0.00003 MINI INTERN> 65.13902 326.29491 0.00000 255.52626 50.05332 MINI EXTERN> -2330.42007 -1569.72582 0.00000 0.00000 0.00000 MINI CONSTR> 178.21831 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508327 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -3024.92973 0.01568 0.04769 0.00003 MINI INTERN> 65.18323 326.26747 0.00000 255.51828 50.05814 MINI EXTERN> -2330.44019 -1569.78958 0.00000 0.00000 0.00000 MINI CONSTR> 178.27291 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -3024.94622 0.01648 0.03711 0.00004 MINI INTERN> 65.15676 326.27740 0.00000 255.51455 50.05719 MINI EXTERN> -2330.45263 -1569.81862 0.00000 0.00000 0.00000 MINI CONSTR> 178.31912 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508332 ATOM PAIRS WERE FOUND FOR ATOM LIST 37250 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -3024.96007 0.01386 0.05177 0.00004 MINI INTERN> 65.18871 326.26024 0.00000 255.50816 50.06071 MINI EXTERN> -2330.47009 -1569.87488 0.00000 0.00000 0.00000 MINI CONSTR> 178.36709 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -3024.97819 0.01811 0.03240 0.00004 MINI INTERN> 65.15141 326.28598 0.00000 255.50568 50.05832 MINI EXTERN> -2330.48361 -1569.91136 0.00000 0.00000 0.00000 MINI CONSTR> 178.41540 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508332 ATOM PAIRS WERE FOUND FOR ATOM LIST 37250 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -3024.99204 0.01385 0.05777 0.00004 MINI INTERN> 65.18540 326.25607 0.00000 255.49778 50.06268 MINI EXTERN> -2330.50124 -1569.95993 0.00000 0.00000 0.00000 MINI CONSTR> 178.46718 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -3025.00667 0.01463 0.06206 0.00004 MINI INTERN> 65.19846 326.25954 0.00000 255.49335 50.06404 MINI EXTERN> -2330.51820 -1570.01812 0.00000 0.00000 0.00000 MINI CONSTR> 178.51426 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508331 ATOM PAIRS WERE FOUND FOR ATOM LIST 37252 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -3025.02139 0.01471 0.06477 0.00004 MINI INTERN> 65.19895 326.24769 0.00000 255.48759 50.06568 MINI EXTERN> -2330.53185 -1570.05038 0.00000 0.00000 0.00000 MINI CONSTR> 178.56093 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -3025.03605 0.01466 0.06780 0.00004 MINI INTERN> 65.20727 326.25356 0.00000 255.48339 50.06668 MINI EXTERN> -2330.54834 -1570.10625 0.00000 0.00000 0.00000 MINI CONSTR> 178.60764 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508331 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -3025.05101 0.01496 0.06584 0.00005 MINI INTERN> 65.19422 326.24783 0.00000 255.47840 50.06726 MINI EXTERN> -2330.56034 -1570.13073 0.00000 0.00000 0.00000 MINI CONSTR> 178.65234 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -3025.06538 0.01437 0.07099 0.00005 MINI INTERN> 65.19154 326.27018 0.00000 255.47571 50.06675 MINI EXTERN> -2330.57691 -1570.19112 0.00000 0.00000 0.00000 MINI CONSTR> 178.69847 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508334 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -3025.08011 0.01472 0.06811 0.00005 MINI INTERN> 65.20592 326.25363 0.00000 255.46967 50.06937 MINI EXTERN> -2330.59141 -1570.23089 0.00000 0.00000 0.00000 MINI CONSTR> 178.74361 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -3025.08011 0.01472 0.06811 0.00006 STPD INTERN> 65.20592 326.25363 0.00000 255.46967 50.06937 STPD EXTERN> -2330.59141 -1570.23089 0.00000 0.00000 0.00000 STPD CONSTR> 178.74361 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 508334 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 508334 ATOM PAIRS WERE FOUND FOR ATOM LIST 37251 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3025.08011 0.01472 0.06811 0.00000 MINI INTERN> 65.20592 326.25363 0.00000 255.46967 50.06937 MINI EXTERN> -2330.59141 -1570.23089 0.00000 0.00000 0.00000 MINI CONSTR> 178.74361 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -3027.37398 2.29388 0.14473 0.50184 MINI INTERN> 65.22586 326.29415 0.00000 254.71904 50.40719 MINI EXTERN> -2335.03734 -1580.95763 0.00000 0.00000 0.00000 MINI CONSTR> 191.97475 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -3027.56945 0.19547 0.06389 0.02924 MINI INTERN> 64.90160 326.90775 0.00000 254.76192 50.39928 MINI EXTERN> -2334.91731 -1582.89017 0.00000 0.00000 0.00000 MINI CONSTR> 193.26747 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3027.73510 0.16565 0.10806 0.04547 MINI INTERN> 64.74134 326.48013 0.00000 254.82185 50.34765 MINI EXTERN> -2334.94291 -1583.39583 0.00000 0.00000 0.00000 MINI CONSTR> 194.21266 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -3028.03038 0.29528 0.13132 0.08019 MINI INTERN> 64.49474 325.98415 0.00000 254.78409 50.22202 MINI EXTERN> -2334.91171 -1584.39412 0.00000 0.00000 0.00000 MINI CONSTR> 195.79044 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3028.38483 0.35445 0.11558 0.12375 MINI INTERN> 64.46194 326.32827 0.00000 254.53197 50.36743 MINI EXTERN> -2335.64823 -1586.07715 0.00000 0.00000 0.00000 MINI CONSTR> 197.65093 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -3028.60883 0.22400 0.08061 0.08031 MINI INTERN> 64.61757 326.43123 0.00000 254.63700 50.38040 MINI EXTERN> -2336.68478 -1586.78699 0.00000 0.00000 0.00000 MINI CONSTR> 198.79674 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3028.72410 0.11527 0.07194 0.03962 MINI INTERN> 64.65320 326.61914 0.00000 254.71370 50.36247 MINI EXTERN> -2336.90935 -1587.46944 0.00000 0.00000 0.00000 MINI CONSTR> 199.30617 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -3028.81054 0.08644 0.06632 0.03323 MINI INTERN> 64.70819 326.47454 0.00000 254.72910 50.38923 MINI EXTERN> -2337.04659 -1587.66259 0.00000 0.00000 0.00000 MINI CONSTR> 199.59759 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3028.91973 0.10919 0.06868 0.04926 MINI INTERN> 64.69176 326.75836 0.00000 254.53749 50.42673 MINI EXTERN> -2337.13120 -1588.05671 0.00000 0.00000 0.00000 MINI CONSTR> 199.85383 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -3029.04230 0.12257 0.08004 0.05906 MINI INTERN> 64.88399 327.04808 0.00000 254.45691 50.46137 MINI EXTERN> -2337.45300 -1588.48662 0.00000 0.00000 0.00000 MINI CONSTR> 200.04696 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3029.16716 0.12485 0.08164 0.05940 MINI INTERN> 64.82330 327.19009 0.00000 254.39188 50.46306 MINI EXTERN> -2337.72849 -1588.46575 0.00000 0.00000 0.00000 MINI CONSTR> 200.15875 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -3029.29586 0.12871 0.06303 0.05105 MINI INTERN> 64.86427 327.22588 0.00000 254.25596 50.46113 MINI EXTERN> -2337.76052 -1588.54577 0.00000 0.00000 0.00000 MINI CONSTR> 200.20318 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3029.37197 0.07611 0.05156 0.03449 MINI INTERN> 64.86107 327.13789 0.00000 254.19583 50.44659 MINI EXTERN> -2337.81240 -1588.40619 0.00000 0.00000 0.00000 MINI CONSTR> 200.20526 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -3029.43780 0.06583 0.05051 0.03595 MINI INTERN> 64.80149 327.24438 0.00000 254.05149 50.42512 MINI EXTERN> -2337.98032 -1588.17142 0.00000 0.00000 0.00000 MINI CONSTR> 200.19146 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3029.49421 0.05641 0.05128 0.03412 MINI INTERN> 64.81433 327.10446 0.00000 253.95184 50.42168 MINI EXTERN> -2338.20634 -1587.76867 0.00000 0.00000 0.00000 MINI CONSTR> 200.18850 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -3029.53941 0.04520 0.04645 0.02516 MINI INTERN> 64.87659 326.95005 0.00000 254.00805 50.44766 MINI EXTERN> -2338.44818 -1587.57485 0.00000 0.00000 0.00000 MINI CONSTR> 200.20126 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3029.58898 0.04957 0.04912 0.03324 MINI INTERN> 64.87803 327.01215 0.00000 254.13046 50.45982 MINI EXTERN> -2338.52914 -1587.78590 0.00000 0.00000 0.00000 MINI CONSTR> 200.24560 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -3029.63514 0.04616 0.04527 0.03355 MINI INTERN> 64.86478 327.03561 0.00000 254.24594 50.47244 MINI EXTERN> -2338.51762 -1588.04963 0.00000 0.00000 0.00000 MINI CONSTR> 200.31335 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3029.68130 0.04616 0.04600 0.03029 MINI INTERN> 64.90119 326.81433 0.00000 254.43403 50.51132 MINI EXTERN> -2338.47077 -1588.27269 0.00000 0.00000 0.00000 MINI CONSTR> 200.40130 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -3029.72817 0.04687 0.04624 0.03352 MINI INTERN> 64.84115 326.81700 0.00000 254.52949 50.48745 MINI EXTERN> -2338.55456 -1588.35815 0.00000 0.00000 0.00000 MINI CONSTR> 200.50945 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -3029.72817 0.04687 0.04624 0.02000 CONJ INTERN> 64.84115 326.81700 0.00000 254.52949 50.48745 CONJ EXTERN> -2338.55456 -1588.35815 0.00000 0.00000 0.00000 CONJ CONSTR> 200.50945 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "10800" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.85797E-01 ( PROT GLY 1 HT2 ) 0.85797E-01 ( PROT GLY 1 N ) 0.10725 ( PROT GLY 1 HT3 ) 0.85797E-01 ( PROT GLY 1 CA ) 0.10725 ( PROT GLY 1 C ) 0.10725 ( PROT GLY 1 O ) 0.10725 ( PROT SER 2 N ) 0.10725 ( PROT SER 2 H ) 0.85797E-01 ( PROT SER 2 CA ) 0.10725 ( PROT SER 2 CB ) 0.85797E-01 ( PROT SER 2 OG ) 0.85797E-01 ( PROT SER 2 HG ) 0.85797E-01 ( PROT SER 2 C ) 0.10725 ( PROT SER 2 O ) 0.10725 ( PROT GLU 3 N ) 0.10725 ( PROT GLU 3 H ) 0.85797E-01 ( PROT GLU 3 CA ) 0.10725 ( PROT GLU 3 CB ) 0.85797E-01 ( PROT GLU 3 CG ) 0.85797E-01 ( PROT GLU 3 CD ) 0.85797E-01 ( PROT GLU 3 OE1 ) 0.85797E-01 ( PROT GLU 3 OE2 ) 0.85797E-01 ( PROT GLU 3 C ) 0.10725 ( PROT GLU 3 O ) 0.10725 ( PROT PRO 4 N ) 0.10725 ( PROT PRO 4 CD ) 0.85797E-01 ( PROT PRO 4 CA ) 0.10725 ( PROT PRO 4 CB ) 0.85797E-01 ( PROT PRO 4 CG ) 0.85797E-01 ( PROT PRO 4 C ) 0.10725 ( PROT PRO 4 O ) 0.10725 ( PROT ALA 5 N ) 0.10725 ( PROT ALA 5 H ) 0.85797E-01 ( PROT ALA 5 CA ) 0.10725 ( PROT ALA 5 CB ) 0.85797E-01 ( PROT ALA 5 C ) 0.10725 ( PROT ALA 5 O ) 0.10725 ( PROT VAL 6 N ) 0.10725 ( PROT VAL 6 H ) 0.85797E-01 ( PROT VAL 6 CA ) 0.10725 ( PROT VAL 6 CB ) 0.85797E-01 ( PROT VAL 6 CG1 ) 0.85797E-01 ( PROT VAL 6 CG2 ) 0.85797E-01 ( PROT VAL 6 C ) 0.10725 ( PROT VAL 6 O ) 0.10725 ( PROT TYR 7 N ) 0.10725 ( PROT TYR 7 H ) 0.85797E-01 ( PROT TYR 7 CA ) 0.10725 ( PROT TYR 7 CB ) 0.85797E-01 ( PROT TYR 7 CG ) 0.85797E-01 ( PROT TYR 7 CD1 ) 0.85797E-01 ( PROT TYR 7 CE1 ) 0.85797E-01 ( PROT TYR 7 CD2 ) 0.85797E-01 ( PROT TYR 7 CE2 ) 0.85797E-01 ( PROT TYR 7 CZ ) 0.85797E-01 ( PROT TYR 7 OH ) 0.85797E-01 ( PROT TYR 7 HH ) 0.85797E-01 ( PROT TYR 7 C ) 0.10725 ( PROT TYR 7 O ) 0.10725 ( PROT PHE 8 N ) 0.10725 ( PROT PHE 8 H ) 0.85797E-01 ( PROT PHE 8 CA ) 0.10725 ( PROT PHE 8 CB ) 0.85797E-01 ( PROT PHE 8 CG ) 0.85797E-01 ( PROT PHE 8 CD1 ) 0.85797E-01 ( PROT PHE 8 CD2 ) 0.85797E-01 ( PROT PHE 8 CE1 ) 0.85797E-01 ( PROT PHE 8 CE2 ) 0.85797E-01 ( PROT PHE 8 CZ ) 0.85797E-01 ( PROT PHE 8 C ) 0.10725 ( PROT PHE 8 O ) 0.10725 ( PROT LYS 9 N ) 0.10725 ( PROT LYS 9 H ) 0.85797E-01 ( PROT LYS 9 CA ) 0.10725 ( PROT LYS 9 CB ) 0.85797E-01 ( PROT LYS 9 CG ) 0.85797E-01 ( PROT LYS 9 CD ) 0.85797E-01 ( PROT LYS 9 CE ) 0.85797E-01 ( PROT LYS 9 NZ ) 0.85797E-01 ( PROT LYS 9 HZ1 ) 0.85797E-01 ( PROT LYS 9 HZ2 ) 0.85797E-01 ( PROT LYS 9 HZ3 ) 0.85797E-01 ( PROT LYS 9 C ) 0.10725 ( PROT LYS 9 O ) 0.10725 ( PROT GLU 10 N ) 0.10725 ( PROT GLU 10 H ) 0.85797E-01 ( PROT GLU 10 CA ) 0.10725 ( PROT GLU 10 CB ) 0.85797E-01 ( PROT GLU 10 CG ) 0.85797E-01 ( PROT GLU 10 CD ) 0.85797E-01 ( PROT GLU 10 OE1 ) 0.85797E-01 ( PROT GLU 10 OE2 ) 0.85797E-01 ( PROT GLU 10 C ) 0.10725 ( PROT GLU 10 O ) 0.10725 ( PROT GLN 11 N ) 0.10725 ( PROT GLN 11 H ) 0.85797E-01 ( PROT GLN 11 CA ) 0.10725 ( PROT GLN 11 CB ) 0.85797E-01 ( PROT GLN 11 CG ) 0.85797E-01 ( PROT GLN 11 CD ) 0.85797E-01 ( PROT GLN 11 OE1 ) 0.85797E-01 ( PROT GLN 11 NE2 ) 0.85797E-01 ( PROT GLN 11 HE21 ) 0.85797E-01 ( PROT GLN 11 HE22 ) 0.85797E-01 ( PROT GLN 11 C ) 0.10725 ( PROT GLN 11 O ) 0.10725 ( PROT PHE 12 N ) 0.10725 ( PROT PHE 12 H ) 0.85797E-01 ( PROT PHE 12 CA ) 0.10725 ( PROT PHE 12 CB ) 0.85797E-01 ( PROT PHE 12 CG ) 0.85797E-01 ( PROT PHE 12 CD1 ) 0.85797E-01 ( PROT PHE 12 CD2 ) 0.85797E-01 ( PROT PHE 12 CE1 ) 0.85797E-01 ( PROT PHE 12 CE2 ) 0.85797E-01 ( PROT PHE 12 CZ ) 0.85797E-01 ( PROT PHE 12 C ) 0.10725 ( PROT PHE 12 O ) 0.10725 ( PROT LEU 13 N ) 0.10725 ( PROT LEU 13 H ) 0.85797E-01 ( PROT LEU 13 CA ) 0.10725 ( PROT LEU 13 CB ) 0.85797E-01 ( PROT LEU 13 CG ) 0.85797E-01 ( PROT LEU 13 CD1 ) 0.85797E-01 ( PROT LEU 13 CD2 ) 0.85797E-01 ( PROT LEU 13 C ) 0.10725 ( PROT LEU 13 O ) 0.10725 ( PROT ASP 14 N ) 0.10725 ( PROT ASP 14 H ) 0.85797E-01 ( PROT ASP 14 CA ) 0.10725 ( PROT ASP 14 CB ) 0.85797E-01 ( PROT ASP 14 CG ) 0.85797E-01 ( PROT ASP 14 OD1 ) 0.85797E-01 ( PROT ASP 14 OD2 ) 0.85797E-01 ( PROT ASP 14 C ) 0.10725 ( PROT ASP 14 O ) 0.10725 ( PROT GLY 15 N ) 0.10725 ( PROT GLY 15 H ) 0.85797E-01 ( PROT GLY 15 CA ) 0.10725 ( PROT GLY 15 C ) 0.10725 ( PROT GLY 15 O ) 0.10725 ( PROT ASP 16 N ) 0.10725 ( PROT ASP 16 H ) 0.85797E-01 ( PROT ASP 16 CA ) 0.10725 ( PROT ASP 16 CB ) 0.85797E-01 ( PROT ASP 16 CG ) 0.85797E-01 ( PROT ASP 16 OD1 ) 0.85797E-01 ( PROT ASP 16 OD2 ) 0.85797E-01 ( PROT ASP 16 C ) 0.10725 ( PROT ASP 16 O ) 0.10725 ( PROT GLY 17 N ) 0.10725 ( PROT GLY 17 H ) 0.85797E-01 ( PROT GLY 17 CA ) 0.10725 ( PROT GLY 17 C ) 0.10725 ( PROT GLY 17 O ) 0.10725 ( PROT TRP 18 N ) 0.10725 ( PROT TRP 18 H ) 0.85797E-01 ( PROT TRP 18 CA ) 0.10725 ( PROT TRP 18 CB ) 0.85797E-01 ( PROT TRP 18 CG ) 0.85797E-01 ( PROT TRP 18 CD2 ) 0.85797E-01 ( PROT TRP 18 CE2 ) 0.85797E-01 ( PROT TRP 18 CE3 ) 0.85797E-01 ( PROT TRP 18 CD1 ) 0.85797E-01 ( PROT TRP 18 NE1 ) 0.85797E-01 ( PROT TRP 18 HE1 ) 0.85797E-01 ( PROT TRP 18 CZ2 ) 0.85797E-01 ( PROT TRP 18 CZ3 ) 0.85797E-01 ( PROT TRP 18 CH2 ) 0.85797E-01 ( PROT TRP 18 C ) 0.10725 ( PROT TRP 18 O ) 0.10725 ( PROT THR 19 N ) 0.10725 ( PROT THR 19 H ) 0.85797E-01 ( PROT THR 19 CA ) 0.10725 ( PROT THR 19 CB ) 0.85797E-01 ( PROT THR 19 OG1 ) 0.85797E-01 ( PROT THR 19 HG1 ) 0.85797E-01 ( PROT THR 19 CG2 ) 0.85797E-01 ( PROT THR 19 C ) 0.10725 ( PROT THR 19 O ) 0.10725 ( PROT SER 20 N ) 0.10725 ( PROT SER 20 H ) 0.85797E-01 ( PROT SER 20 CA ) 0.10725 ( PROT SER 20 CB ) 0.85797E-01 ( PROT SER 20 OG ) 0.85797E-01 ( PROT SER 20 HG ) 0.85797E-01 ( PROT SER 20 C ) 0.10725 ( PROT SER 20 O ) 0.10725 ( PROT ARG 21 N ) 0.10725 ( PROT ARG 21 H ) 0.85797E-01 ( PROT ARG 21 CA ) 0.10725 ( PROT ARG 21 CB ) 0.85797E-01 ( PROT ARG 21 CG ) 0.85797E-01 ( PROT ARG 21 CD ) 0.85797E-01 ( PROT ARG 21 NE ) 0.85797E-01 ( PROT ARG 21 HE ) 0.85797E-01 ( PROT ARG 21 CZ ) 0.85797E-01 ( PROT ARG 21 NH1 ) 0.85797E-01 ( PROT ARG 21 HH11 ) 0.85797E-01 ( PROT ARG 21 HH12 ) 0.85797E-01 ( PROT ARG 21 NH2 ) 0.85797E-01 ( PROT ARG 21 HH21 ) 0.85797E-01 ( PROT ARG 21 HH22 ) 0.85797E-01 ( PROT ARG 21 C ) 0.10725 ( PROT ARG 21 O ) 0.10725 ( PROT TRP 22 N ) 0.10725 ( PROT TRP 22 H ) 0.85797E-01 ( PROT TRP 22 CA ) 0.10725 ( PROT TRP 22 CB ) 0.85797E-01 ( PROT TRP 22 CG ) 0.85797E-01 ( PROT TRP 22 CD2 ) 0.85797E-01 ( PROT TRP 22 CE2 ) 0.85797E-01 ( PROT TRP 22 CE3 ) 0.85797E-01 ( PROT TRP 22 CD1 ) 0.85797E-01 ( PROT TRP 22 NE1 ) 0.85797E-01 ( PROT TRP 22 HE1 ) 0.85797E-01 ( PROT TRP 22 CZ2 ) 0.85797E-01 ( PROT TRP 22 CZ3 ) 0.85797E-01 ( PROT TRP 22 CH2 ) 0.85797E-01 ( PROT TRP 22 C ) 0.10725 ( PROT TRP 22 O ) 0.10725 ( PROT ILE 23 N ) 0.10725 ( PROT ILE 23 H ) 0.85797E-01 ( PROT ILE 23 CA ) 0.10725 ( PROT ILE 23 CB ) 0.85797E-01 ( PROT ILE 23 CG2 ) 0.85797E-01 ( PROT ILE 23 CG1 ) 0.85797E-01 ( PROT ILE 23 CD ) 0.85797E-01 ( PROT ILE 23 C ) 0.10725 ( PROT ILE 23 O ) 0.10725 ( PROT GLU 24 N ) 0.10725 ( PROT GLU 24 H ) 0.85797E-01 ( PROT GLU 24 CA ) 0.10725 ( PROT GLU 24 CB ) 0.85797E-01 ( PROT GLU 24 CG ) 0.85797E-01 ( PROT GLU 24 CD ) 0.85797E-01 ( PROT GLU 24 OE1 ) 0.85797E-01 ( PROT GLU 24 OE2 ) 0.85797E-01 ( PROT GLU 24 C ) 0.10725 ( PROT GLU 24 O ) 0.10725 ( PROT SER 25 N ) 0.10725 ( PROT SER 25 H ) 0.85797E-01 ( PROT SER 25 CA ) 0.10725 ( PROT SER 25 CB ) 0.85797E-01 ( PROT SER 25 OG ) 0.85797E-01 ( PROT SER 25 HG ) 0.85797E-01 ( PROT SER 25 C ) 0.10725 ( PROT SER 25 O ) 0.10725 ( PROT LYS 26 N ) 0.10725 ( PROT LYS 26 H ) 0.85797E-01 ( PROT LYS 26 CA ) 0.10725 ( PROT LYS 26 CB ) 0.85797E-01 ( PROT LYS 26 CG ) 0.85797E-01 ( PROT LYS 26 CD ) 0.85797E-01 ( PROT LYS 26 CE ) 0.85797E-01 ( PROT LYS 26 NZ ) 0.85797E-01 ( PROT LYS 26 HZ1 ) 0.85797E-01 ( PROT LYS 26 HZ2 ) 0.85797E-01 ( PROT LYS 26 HZ3 ) 0.85797E-01 ( PROT LYS 26 C ) 0.10725 ( PROT LYS 26 O ) 0.10725 ( PROT HIS 27 N ) 0.10725 ( PROT HIS 27 H ) 0.85797E-01 ( PROT HIS 27 CA ) 0.10725 ( PROT HIS 27 CB ) 0.85797E-01 ( PROT HIS 27 CG ) 0.85797E-01 ( PROT HIS 27 ND1 ) 0.85797E-01 ( PROT HIS 27 HD1 ) 0.85797E-01 ( PROT HIS 27 CD2 ) 0.85797E-01 ( PROT HIS 27 NE2 ) 0.85797E-01 ( PROT HIS 27 CE1 ) 0.85797E-01 ( PROT HIS 27 C ) 0.10725 ( PROT HIS 27 O ) 0.10725 ( PROT LYS 28 N ) 0.10725 ( PROT LYS 28 H ) 0.85797E-01 ( PROT LYS 28 CA ) 0.10725 ( PROT LYS 28 CB ) 0.85797E-01 ( PROT LYS 28 CG ) 0.85797E-01 ( PROT LYS 28 CD ) 0.85797E-01 ( PROT LYS 28 CE ) 0.85797E-01 ( PROT LYS 28 NZ ) 0.85797E-01 ( PROT LYS 28 HZ1 ) 0.85797E-01 ( PROT LYS 28 HZ2 ) 0.85797E-01 ( PROT LYS 28 HZ3 ) 0.85797E-01 ( PROT LYS 28 C ) 0.10725 ( PROT LYS 28 O ) 0.10725 ( PROT SER 29 N ) 0.10725 ( PROT SER 29 H ) 0.85797E-01 ( PROT SER 29 CA ) 0.10725 ( PROT SER 29 CB ) 0.85797E-01 ( PROT SER 29 OG ) 0.85797E-01 ( PROT SER 29 HG ) 0.85797E-01 ( PROT SER 29 C ) 0.10725 ( PROT SER 29 O ) 0.10725 ( PROT ASP 30 N ) 0.10725 ( PROT ASP 30 H ) 0.85797E-01 ( PROT ASP 30 CA ) 0.10725 ( PROT ASP 30 CB ) 0.85797E-01 ( PROT ASP 30 CG ) 0.85797E-01 ( PROT ASP 30 OD1 ) 0.85797E-01 ( PROT ASP 30 OD2 ) 0.85797E-01 ( PROT ASP 30 C ) 0.10725 ( PROT ASP 30 O ) 0.10725 ( PROT PHE 31 N ) 0.10725 ( PROT PHE 31 H ) 0.85797E-01 ( PROT PHE 31 CA ) 0.10725 ( PROT PHE 31 CB ) 0.85797E-01 ( PROT PHE 31 CG ) 0.85797E-01 ( PROT PHE 31 CD1 ) 0.85797E-01 ( PROT PHE 31 CD2 ) 0.85797E-01 ( PROT PHE 31 CE1 ) 0.85797E-01 ( PROT PHE 31 CE2 ) 0.85797E-01 ( PROT PHE 31 CZ ) 0.85797E-01 ( PROT PHE 31 C ) 0.10725 ( PROT PHE 31 O ) 0.10725 ( PROT GLY 32 N ) 0.10725 ( PROT GLY 32 H ) 0.85797E-01 ( PROT GLY 32 CA ) 0.10725 ( PROT GLY 32 C ) 0.10725 ( PROT GLY 32 O ) 0.10725 ( PROT LYS 33 N ) 0.10725 ( PROT LYS 33 H ) 0.85797E-01 ( PROT LYS 33 CA ) 0.10725 ( PROT LYS 33 CB ) 0.85797E-01 ( PROT LYS 33 CG ) 0.85797E-01 ( PROT LYS 33 CD ) 0.85797E-01 ( PROT LYS 33 CE ) 0.85797E-01 ( PROT LYS 33 NZ ) 0.85797E-01 ( PROT LYS 33 HZ1 ) 0.85797E-01 ( PROT LYS 33 HZ2 ) 0.85797E-01 ( PROT LYS 33 HZ3 ) 0.85797E-01 ( PROT LYS 33 C ) 0.10725 ( PROT LYS 33 O ) 0.10725 ( PROT PHE 34 N ) 0.10725 ( PROT PHE 34 H ) 0.85797E-01 ( PROT PHE 34 CA ) 0.10725 ( PROT PHE 34 CB ) 0.85797E-01 ( PROT PHE 34 CG ) 0.85797E-01 ( PROT PHE 34 CD1 ) 0.85797E-01 ( PROT PHE 34 CD2 ) 0.85797E-01 ( PROT PHE 34 CE1 ) 0.85797E-01 ( PROT PHE 34 CE2 ) 0.85797E-01 ( PROT PHE 34 CZ ) 0.85797E-01 ( PROT PHE 34 C ) 0.10725 ( PROT PHE 34 O ) 0.10725 ( PROT VAL 35 N ) 0.10725 ( PROT VAL 35 H ) 0.85797E-01 ( PROT VAL 35 CA ) 0.10725 ( PROT VAL 35 CB ) 0.85797E-01 ( PROT VAL 35 CG1 ) 0.85797E-01 ( PROT VAL 35 CG2 ) 0.85797E-01 ( PROT VAL 35 C ) 0.10725 ( PROT VAL 35 O ) 0.10725 ( PROT LEU 36 N ) 0.10725 ( PROT LEU 36 H ) 0.85797E-01 ( PROT LEU 36 CA ) 0.10725 ( PROT LEU 36 CB ) 0.85797E-01 ( PROT LEU 36 CG ) 0.85797E-01 ( PROT LEU 36 CD1 ) 0.85797E-01 ( PROT LEU 36 CD2 ) 0.85797E-01 ( PROT LEU 36 C ) 0.10725 ( PROT LEU 36 O ) 0.10725 ( PROT SER 37 N ) 0.10725 ( PROT SER 37 H ) 0.85797E-01 ( PROT SER 37 CA ) 0.10725 ( PROT SER 37 CB ) 0.85797E-01 ( PROT SER 37 OG ) 0.85797E-01 ( PROT SER 37 HG ) 0.85797E-01 ( PROT SER 37 C ) 0.10725 ( PROT SER 37 O ) 0.10725 ( PROT SER 38 N ) 0.10725 ( PROT SER 38 H ) 0.85797E-01 ( PROT SER 38 CA ) 0.10725 ( PROT SER 38 CB ) 0.85797E-01 ( PROT SER 38 OG ) 0.85797E-01 ( PROT SER 38 HG ) 0.85797E-01 ( PROT SER 38 C ) 0.10725 ( PROT SER 38 O ) 0.10725 ( PROT GLY 39 N ) 0.10725 ( PROT GLY 39 H ) 0.85797E-01 ( PROT GLY 39 CA ) 0.10725 ( PROT GLY 39 C ) 0.10725 ( PROT GLY 39 O ) 0.10725 ( PROT LYS 40 N ) 0.10725 ( PROT LYS 40 H ) 0.85797E-01 ( PROT LYS 40 CA ) 0.10725 ( PROT LYS 40 CB ) 0.85797E-01 ( PROT LYS 40 CG ) 0.85797E-01 ( PROT LYS 40 CD ) 0.85797E-01 ( PROT LYS 40 CE ) 0.85797E-01 ( PROT LYS 40 NZ ) 0.85797E-01 ( PROT LYS 40 HZ1 ) 0.85797E-01 ( PROT LYS 40 HZ2 ) 0.85797E-01 ( PROT LYS 40 HZ3 ) 0.85797E-01 ( PROT LYS 40 C ) 0.10725 ( PROT LYS 40 O ) 0.10725 ( PROT PHE 41 N ) 0.10725 ( PROT PHE 41 H ) 0.85797E-01 ( PROT PHE 41 CA ) 0.10725 ( PROT PHE 41 CB ) 0.85797E-01 ( PROT PHE 41 CG ) 0.85797E-01 ( PROT PHE 41 CD1 ) 0.85797E-01 ( PROT PHE 41 CD2 ) 0.85797E-01 ( PROT PHE 41 CE1 ) 0.85797E-01 ( PROT PHE 41 CE2 ) 0.85797E-01 ( PROT PHE 41 CZ ) 0.85797E-01 ( PROT PHE 41 C ) 0.10725 ( PROT PHE 41 O ) 0.10725 ( PROT TYR 42 N ) 0.10725 ( PROT TYR 42 H ) 0.85797E-01 ( PROT TYR 42 CA ) 0.10725 ( PROT TYR 42 CB ) 0.85797E-01 ( PROT TYR 42 CG ) 0.85797E-01 ( PROT TYR 42 CD1 ) 0.85797E-01 ( PROT TYR 42 CE1 ) 0.85797E-01 ( PROT TYR 42 CD2 ) 0.85797E-01 ( PROT TYR 42 CE2 ) 0.85797E-01 ( PROT TYR 42 CZ ) 0.85797E-01 ( PROT TYR 42 OH ) 0.85797E-01 ( PROT TYR 42 HH ) 0.85797E-01 ( PROT TYR 42 C ) 0.10725 ( PROT TYR 42 O ) 0.10725 ( PROT GLY 43 N ) 0.10725 ( PROT GLY 43 H ) 0.85797E-01 ( PROT GLY 43 CA ) 0.10725 ( PROT GLY 43 C ) 0.10725 ( PROT GLY 43 O ) 0.10725 ( PROT ASP 44 N ) 0.10725 ( PROT ASP 44 H ) 0.85797E-01 ( PROT ASP 44 CA ) 0.10725 ( PROT ASP 44 CB ) 0.85797E-01 ( PROT ASP 44 CG ) 0.85797E-01 ( PROT ASP 44 OD1 ) 0.85797E-01 ( PROT ASP 44 OD2 ) 0.85797E-01 ( PROT ASP 44 C ) 0.10725 ( PROT ASP 44 O ) 0.10725 ( PROT GLU 45 N ) 0.10725 ( PROT GLU 45 H ) 0.85797E-01 ( PROT GLU 45 CA ) 0.10725 ( PROT GLU 45 CB ) 0.85797E-01 ( PROT GLU 45 CG ) 0.85797E-01 ( PROT GLU 45 CD ) 0.85797E-01 ( PROT GLU 45 OE1 ) 0.85797E-01 ( PROT GLU 45 OE2 ) 0.85797E-01 ( PROT GLU 45 C ) 0.10725 ( PROT GLU 45 O ) 0.10725 ( PROT GLU 46 N ) 0.10725 ( PROT GLU 46 H ) 0.85797E-01 ( PROT GLU 46 CA ) 0.10725 ( PROT GLU 46 CB ) 0.85797E-01 ( PROT GLU 46 CG ) 0.85797E-01 ( PROT GLU 46 CD ) 0.85797E-01 ( PROT GLU 46 OE1 ) 0.85797E-01 ( PROT GLU 46 OE2 ) 0.85797E-01 ( PROT GLU 46 C ) 0.10725 ( PROT GLU 46 O ) 0.10725 ( PROT LYS 47 N ) 0.10725 ( PROT LYS 47 H ) 0.85797E-01 ( PROT LYS 47 CA ) 0.10725 ( PROT LYS 47 CB ) 0.85797E-01 ( PROT LYS 47 CG ) 0.85797E-01 ( PROT LYS 47 CD ) 0.85797E-01 ( PROT LYS 47 CE ) 0.85797E-01 ( PROT LYS 47 NZ ) 0.85797E-01 ( PROT LYS 47 HZ1 ) 0.85797E-01 ( PROT LYS 47 HZ2 ) 0.85797E-01 ( PROT LYS 47 HZ3 ) 0.85797E-01 ( PROT LYS 47 C ) 0.10725 ( PROT LYS 47 O ) 0.10725 ( PROT ASP 48 N ) 0.10725 ( PROT ASP 48 H ) 0.85797E-01 ( PROT ASP 48 CA ) 0.10725 ( PROT ASP 48 CB ) 0.85797E-01 ( PROT ASP 48 CG ) 0.85797E-01 ( PROT ASP 48 OD1 ) 0.85797E-01 ( PROT ASP 48 OD2 ) 0.85797E-01 ( PROT ASP 48 C ) 0.10725 ( PROT ASP 48 O ) 0.10725 ( PROT LYS 49 N ) 0.10725 ( PROT LYS 49 H ) 0.85797E-01 ( PROT LYS 49 CA ) 0.10725 ( PROT LYS 49 CB ) 0.85797E-01 ( PROT LYS 49 CG ) 0.85797E-01 ( PROT LYS 49 CD ) 0.85797E-01 ( PROT LYS 49 CE ) 0.85797E-01 ( PROT LYS 49 NZ ) 0.85797E-01 ( PROT LYS 49 HZ1 ) 0.85797E-01 ( PROT LYS 49 HZ2 ) 0.85797E-01 ( PROT LYS 49 HZ3 ) 0.85797E-01 ( PROT LYS 49 C ) 0.10725 ( PROT LYS 49 O ) 0.10725 ( PROT GLY 50 N ) 0.10725 ( PROT GLY 50 H ) 0.85797E-01 ( PROT GLY 50 CA ) 0.10725 ( PROT GLY 50 C ) 0.10725 ( PROT GLY 50 O ) 0.10725 ( PROT LEU 51 N ) 0.10725 ( PROT LEU 51 H ) 0.85797E-01 ( PROT LEU 51 CA ) 0.10725 ( PROT LEU 51 CB ) 0.85797E-01 ( PROT LEU 51 CG ) 0.85797E-01 ( PROT LEU 51 CD1 ) 0.85797E-01 ( PROT LEU 51 CD2 ) 0.85797E-01 ( PROT LEU 51 C ) 0.10725 ( PROT LEU 51 O ) 0.10725 ( PROT GLN 52 N ) 0.10725 ( PROT GLN 52 H ) 0.85797E-01 ( PROT GLN 52 CA ) 0.10725 ( PROT GLN 52 CB ) 0.85797E-01 ( PROT GLN 52 CG ) 0.85797E-01 ( PROT GLN 52 CD ) 0.85797E-01 ( PROT GLN 52 OE1 ) 0.85797E-01 ( PROT GLN 52 NE2 ) 0.85797E-01 ( PROT GLN 52 HE21 ) 0.85797E-01 ( PROT GLN 52 HE22 ) 0.85797E-01 ( PROT GLN 52 C ) 0.10725 ( PROT GLN 52 O ) 0.10725 ( PROT THR 53 N ) 0.10725 ( PROT THR 53 H ) 0.85797E-01 ( PROT THR 53 CA ) 0.10725 ( PROT THR 53 CB ) 0.85797E-01 ( PROT THR 53 OG1 ) 0.85797E-01 ( PROT THR 53 HG1 ) 0.85797E-01 ( PROT THR 53 CG2 ) 0.85797E-01 ( PROT THR 53 C ) 0.10725 ( PROT THR 53 O ) 0.10725 ( PROT SER 54 N ) 0.10725 ( PROT SER 54 H ) 0.85797E-01 ( PROT SER 54 CA ) 0.10725 ( PROT SER 54 CB ) 0.85797E-01 ( PROT SER 54 OG ) 0.85797E-01 ( PROT SER 54 HG ) 0.85797E-01 ( PROT SER 54 C ) 0.10725 ( PROT SER 54 O ) 0.10725 ( PROT GLN 55 N ) 0.10725 ( PROT GLN 55 H ) 0.85797E-01 ( PROT GLN 55 CA ) 0.10725 ( PROT GLN 55 CB ) 0.85797E-01 ( PROT GLN 55 CG ) 0.85797E-01 ( PROT GLN 55 CD ) 0.85797E-01 ( PROT GLN 55 OE1 ) 0.85797E-01 ( PROT GLN 55 NE2 ) 0.85797E-01 ( PROT GLN 55 HE21 ) 0.85797E-01 ( PROT GLN 55 HE22 ) 0.85797E-01 ( PROT GLN 55 C ) 0.10725 ( PROT GLN 55 O ) 0.10725 ( PROT ASP 56 N ) 0.10725 ( PROT ASP 56 H ) 0.85797E-01 ( PROT ASP 56 CA ) 0.10725 ( PROT ASP 56 CB ) 0.85797E-01 ( PROT ASP 56 CG ) 0.85797E-01 ( PROT ASP 56 OD1 ) 0.85797E-01 ( PROT ASP 56 OD2 ) 0.85797E-01 ( PROT ASP 56 C ) 0.10725 ( PROT ASP 56 O ) 0.10725 ( PROT ALA 57 N ) 0.10725 ( PROT ALA 57 H ) 0.85797E-01 ( PROT ALA 57 CA ) 0.10725 ( PROT ALA 57 CB ) 0.85797E-01 ( PROT ALA 57 C ) 0.10725 ( PROT ALA 57 O ) 0.10725 ( PROT ARG 58 N ) 0.10725 ( PROT ARG 58 H ) 0.85797E-01 ( PROT ARG 58 CA ) 0.10725 ( PROT ARG 58 CB ) 0.85797E-01 ( PROT ARG 58 CG ) 0.85797E-01 ( PROT ARG 58 CD ) 0.85797E-01 ( PROT ARG 58 NE ) 0.85797E-01 ( PROT ARG 58 HE ) 0.85797E-01 ( PROT ARG 58 CZ ) 0.85797E-01 ( PROT ARG 58 NH1 ) 0.85797E-01 ( PROT ARG 58 HH11 ) 0.85797E-01 ( PROT ARG 58 HH12 ) 0.85797E-01 ( PROT ARG 58 NH2 ) 0.85797E-01 ( PROT ARG 58 HH21 ) 0.85797E-01 ( PROT ARG 58 HH22 ) 0.85797E-01 ( PROT ARG 58 C ) 0.10725 ( PROT ARG 58 O ) 0.10725 ( PROT PHE 59 N ) 0.10725 ( PROT PHE 59 H ) 0.85797E-01 ( PROT PHE 59 CA ) 0.10725 ( PROT PHE 59 CB ) 0.85797E-01 ( PROT PHE 59 CG ) 0.85797E-01 ( PROT PHE 59 CD1 ) 0.85797E-01 ( PROT PHE 59 CD2 ) 0.85797E-01 ( PROT PHE 59 CE1 ) 0.85797E-01 ( PROT PHE 59 CE2 ) 0.85797E-01 ( PROT PHE 59 CZ ) 0.85797E-01 ( PROT PHE 59 C ) 0.10725 ( PROT PHE 59 O ) 0.10725 ( PROT TYR 60 N ) 0.10725 ( PROT TYR 60 H ) 0.85797E-01 ( PROT TYR 60 CA ) 0.10725 ( PROT TYR 60 CB ) 0.85797E-01 ( PROT TYR 60 CG ) 0.85797E-01 ( PROT TYR 60 CD1 ) 0.85797E-01 ( PROT TYR 60 CE1 ) 0.85797E-01 ( PROT TYR 60 CD2 ) 0.85797E-01 ( PROT TYR 60 CE2 ) 0.85797E-01 ( PROT TYR 60 CZ ) 0.85797E-01 ( PROT TYR 60 OH ) 0.85797E-01 ( PROT TYR 60 HH ) 0.85797E-01 ( PROT TYR 60 C ) 0.10725 ( PROT TYR 60 O ) 0.10725 ( PROT ALA 61 N ) 0.10725 ( PROT ALA 61 H ) 0.85797E-01 ( PROT ALA 61 CA ) 0.10725 ( PROT ALA 61 CB ) 0.85797E-01 ( PROT ALA 61 C ) 0.10725 ( PROT ALA 61 O ) 0.10725 ( PROT LEU 62 N ) 0.10725 ( PROT LEU 62 H ) 0.85797E-01 ( PROT LEU 62 CA ) 0.10725 ( PROT LEU 62 CB ) 0.85797E-01 ( PROT LEU 62 CG ) 0.85797E-01 ( PROT LEU 62 CD1 ) 0.85797E-01 ( PROT LEU 62 CD2 ) 0.85797E-01 ( PROT LEU 62 C ) 0.10725 ( PROT LEU 62 O ) 0.10725 ( PROT SER 63 N ) 0.10725 ( PROT SER 63 H ) 0.85797E-01 ( PROT SER 63 CA ) 0.10725 ( PROT SER 63 CB ) 0.85797E-01 ( PROT SER 63 OG ) 0.85797E-01 ( PROT SER 63 HG ) 0.85797E-01 ( PROT SER 63 C ) 0.10725 ( PROT SER 63 O ) 0.10725 ( PROT ALA 64 N ) 0.10725 ( PROT ALA 64 H ) 0.85797E-01 ( PROT ALA 64 CA ) 0.10725 ( PROT ALA 64 CB ) 0.85797E-01 ( PROT ALA 64 C ) 0.10725 ( PROT ALA 64 O ) 0.10725 ( PROT SER 65 N ) 0.10725 ( PROT SER 65 H ) 0.85797E-01 ( PROT SER 65 CA ) 0.10725 ( PROT SER 65 CB ) 0.85797E-01 ( PROT SER 65 OG ) 0.85797E-01 ( PROT SER 65 HG ) 0.85797E-01 ( PROT SER 65 C ) 0.10725 ( PROT SER 65 O ) 0.10725 ( PROT PHE 66 N ) 0.10725 ( PROT PHE 66 H ) 0.85797E-01 ( PROT PHE 66 CA ) 0.10725 ( PROT PHE 66 CB ) 0.85797E-01 ( PROT PHE 66 CG ) 0.85797E-01 ( PROT PHE 66 CD1 ) 0.85797E-01 ( PROT PHE 66 CD2 ) 0.85797E-01 ( PROT PHE 66 CE1 ) 0.85797E-01 ( PROT PHE 66 CE2 ) 0.85797E-01 ( PROT PHE 66 CZ ) 0.85797E-01 ( PROT PHE 66 C ) 0.10725 ( PROT PHE 66 O ) 0.10725 ( PROT GLU 67 N ) 0.10725 ( PROT GLU 67 H ) 0.85797E-01 ( PROT GLU 67 CA ) 0.10725 ( PROT GLU 67 CB ) 0.85797E-01 ( PROT GLU 67 CG ) 0.85797E-01 ( PROT GLU 67 CD ) 0.85797E-01 ( PROT GLU 67 OE1 ) 0.85797E-01 ( PROT GLU 67 OE2 ) 0.85797E-01 ( PROT GLU 67 C ) 0.10725 ( PROT GLU 67 O ) 0.10725 ( PROT PRO 68 N ) 0.10725 ( PROT PRO 68 CD ) 0.85797E-01 ( PROT PRO 68 CA ) 0.10725 ( PROT PRO 68 CB ) 0.85797E-01 ( PROT PRO 68 CG ) 0.85797E-01 ( PROT PRO 68 C ) 0.10725 ( PROT PRO 68 O ) 0.10725 ( PROT PHE 69 N ) 0.10725 ( PROT PHE 69 H ) 0.85797E-01 ( PROT PHE 69 CA ) 0.10725 ( PROT PHE 69 CB ) 0.85797E-01 ( PROT PHE 69 CG ) 0.85797E-01 ( PROT PHE 69 CD1 ) 0.85797E-01 ( PROT PHE 69 CD2 ) 0.85797E-01 ( PROT PHE 69 CE1 ) 0.85797E-01 ( PROT PHE 69 CE2 ) 0.85797E-01 ( PROT PHE 69 CZ ) 0.85797E-01 ( PROT PHE 69 C ) 0.10725 ( PROT PHE 69 O ) 0.10725 ( PROT SER 70 N ) 0.10725 ( PROT SER 70 H ) 0.85797E-01 ( PROT SER 70 CA ) 0.10725 ( PROT SER 70 CB ) 0.85797E-01 ( PROT SER 70 OG ) 0.85797E-01 ( PROT SER 70 HG ) 0.85797E-01 ( PROT SER 70 C ) 0.10725 ( PROT SER 70 O ) 0.10725 ( PROT ASN 71 N ) 0.10725 ( PROT ASN 71 H ) 0.85797E-01 ( PROT ASN 71 CA ) 0.10725 ( PROT ASN 71 CB ) 0.85797E-01 ( PROT ASN 71 CG ) 0.85797E-01 ( PROT ASN 71 OD1 ) 0.85797E-01 ( PROT ASN 71 ND2 ) 0.85797E-01 ( PROT ASN 71 HD21 ) 0.85797E-01 ( PROT ASN 71 HD22 ) 0.85797E-01 ( PROT ASN 71 C ) 0.10725 ( PROT ASN 71 O ) 0.10725 ( PROT LYS 72 N ) 0.10725 ( PROT LYS 72 H ) 0.85797E-01 ( PROT LYS 72 CA ) 0.10725 ( PROT LYS 72 CB ) 0.85797E-01 ( PROT LYS 72 CG ) 0.85797E-01 ( PROT LYS 72 CD ) 0.85797E-01 ( PROT LYS 72 CE ) 0.85797E-01 ( PROT LYS 72 NZ ) 0.85797E-01 ( PROT LYS 72 HZ1 ) 0.85797E-01 ( PROT LYS 72 HZ2 ) 0.85797E-01 ( PROT LYS 72 HZ3 ) 0.85797E-01 ( PROT LYS 72 C ) 0.10725 ( PROT LYS 72 O ) 0.10725 ( PROT GLY 73 N ) 0.10725 ( PROT GLY 73 H ) 0.85797E-01 ( PROT GLY 73 CA ) 0.10725 ( PROT GLY 73 C ) 0.10725 ( PROT GLY 73 O ) 0.10725 ( PROT GLN 74 N ) 0.10725 ( PROT GLN 74 H ) 0.85797E-01 ( PROT GLN 74 CA ) 0.10725 ( PROT GLN 74 CB ) 0.85797E-01 ( PROT GLN 74 CG ) 0.85797E-01 ( PROT GLN 74 CD ) 0.85797E-01 ( PROT GLN 74 OE1 ) 0.85797E-01 ( PROT GLN 74 NE2 ) 0.85797E-01 ( PROT GLN 74 HE21 ) 0.85797E-01 ( PROT GLN 74 HE22 ) 0.85797E-01 ( PROT GLN 74 C ) 0.10725 ( PROT GLN 74 O ) 0.10725 ( PROT THR 75 N ) 0.10725 ( PROT THR 75 H ) 0.85797E-01 ( PROT THR 75 CA ) 0.10725 ( PROT THR 75 CB ) 0.85797E-01 ( PROT THR 75 OG1 ) 0.85797E-01 ( PROT THR 75 HG1 ) 0.85797E-01 ( PROT THR 75 CG2 ) 0.85797E-01 ( PROT THR 75 C ) 0.10725 ( PROT THR 75 O ) 0.10725 ( PROT LEU 76 N ) 0.10725 ( PROT LEU 76 H ) 0.85797E-01 ( PROT LEU 76 CA ) 0.10725 ( PROT LEU 76 CB ) 0.85797E-01 ( PROT LEU 76 CG ) 0.85797E-01 ( PROT LEU 76 CD1 ) 0.85797E-01 ( PROT LEU 76 CD2 ) 0.85797E-01 ( PROT LEU 76 C ) 0.10725 ( PROT LEU 76 O ) 0.10725 ( PROT VAL 77 N ) 0.10725 ( PROT VAL 77 H ) 0.85797E-01 ( PROT VAL 77 CA ) 0.10725 ( PROT VAL 77 CB ) 0.85797E-01 ( PROT VAL 77 CG1 ) 0.85797E-01 ( PROT VAL 77 CG2 ) 0.85797E-01 ( PROT VAL 77 C ) 0.10725 ( PROT VAL 77 O ) 0.10725 ( PROT VAL 78 N ) 0.10725 ( PROT VAL 78 H ) 0.85797E-01 ( PROT VAL 78 CA ) 0.10725 ( PROT VAL 78 CB ) 0.85797E-01 ( PROT VAL 78 CG1 ) 0.85797E-01 ( PROT VAL 78 CG2 ) 0.85797E-01 ( PROT VAL 78 C ) 0.10725 ( PROT VAL 78 O ) 0.10725 ( PROT GLN 79 N ) 0.10725 ( PROT GLN 79 H ) 0.85797E-01 ( PROT GLN 79 CA ) 0.10725 ( PROT GLN 79 CB ) 0.85797E-01 ( PROT GLN 79 CG ) 0.85797E-01 ( PROT GLN 79 CD ) 0.85797E-01 ( PROT GLN 79 OE1 ) 0.85797E-01 ( PROT GLN 79 NE2 ) 0.85797E-01 ( PROT GLN 79 HE21 ) 0.85797E-01 ( PROT GLN 79 HE22 ) 0.85797E-01 ( PROT GLN 79 C ) 0.10725 ( PROT GLN 79 O ) 0.10725 ( PROT PHE 80 N ) 0.10725 ( PROT PHE 80 H ) 0.85797E-01 ( PROT PHE 80 CA ) 0.10725 ( PROT PHE 80 CB ) 0.85797E-01 ( PROT PHE 80 CG ) 0.85797E-01 ( PROT PHE 80 CD1 ) 0.85797E-01 ( PROT PHE 80 CD2 ) 0.85797E-01 ( PROT PHE 80 CE1 ) 0.85797E-01 ( PROT PHE 80 CE2 ) 0.85797E-01 ( PROT PHE 80 CZ ) 0.85797E-01 ( PROT PHE 80 C ) 0.10725 ( PROT PHE 80 O ) 0.10725 ( PROT THR 81 N ) 0.10725 ( PROT THR 81 H ) 0.85797E-01 ( PROT THR 81 CA ) 0.10725 ( PROT THR 81 CB ) 0.85797E-01 ( PROT THR 81 OG1 ) 0.85797E-01 ( PROT THR 81 HG1 ) 0.85797E-01 ( PROT THR 81 CG2 ) 0.85797E-01 ( PROT THR 81 C ) 0.10725 ( PROT THR 81 O ) 0.10725 ( PROT VAL 82 N ) 0.10725 ( PROT VAL 82 H ) 0.85797E-01 ( PROT VAL 82 CA ) 0.10725 ( PROT VAL 82 CB ) 0.85797E-01 ( PROT VAL 82 CG1 ) 0.85797E-01 ( PROT VAL 82 CG2 ) 0.85797E-01 ( PROT VAL 82 C ) 0.10725 ( PROT VAL 82 O ) 0.10725 ( PROT LYS 83 N ) 0.10725 ( PROT LYS 83 H ) 0.85797E-01 ( PROT LYS 83 CA ) 0.10725 ( PROT LYS 83 CB ) 0.85797E-01 ( PROT LYS 83 CG ) 0.85797E-01 ( PROT LYS 83 CD ) 0.85797E-01 ( PROT LYS 83 CE ) 0.85797E-01 ( PROT LYS 83 NZ ) 0.85797E-01 ( PROT LYS 83 HZ1 ) 0.85797E-01 ( PROT LYS 83 HZ2 ) 0.85797E-01 ( PROT LYS 83 HZ3 ) 0.85797E-01 ( PROT LYS 83 C ) 0.10725 ( PROT LYS 83 O ) 0.10725 ( PROT HIS 84 N ) 0.10725 ( PROT HIS 84 H ) 0.85797E-01 ( PROT HIS 84 CA ) 0.10725 ( PROT HIS 84 CB ) 0.85797E-01 ( PROT HIS 84 CG ) 0.85797E-01 ( PROT HIS 84 ND1 ) 0.85797E-01 ( PROT HIS 84 HD1 ) 0.85797E-01 ( PROT HIS 84 CD2 ) 0.85797E-01 ( PROT HIS 84 NE2 ) 0.85797E-01 ( PROT HIS 84 CE1 ) 0.85797E-01 ( PROT HIS 84 C ) 0.10725 ( PROT HIS 84 O ) 0.10725 ( PROT GLU 85 N ) 0.10725 ( PROT GLU 85 H ) 0.85797E-01 ( PROT GLU 85 CA ) 0.10725 ( PROT GLU 85 CB ) 0.85797E-01 ( PROT GLU 85 CG ) 0.85797E-01 ( PROT GLU 85 CD ) 0.85797E-01 ( PROT GLU 85 OE1 ) 0.85797E-01 ( PROT GLU 85 OE2 ) 0.85797E-01 ( PROT GLU 85 C ) 0.10725 ( PROT GLU 85 O ) 0.10725 ( PROT GLN 86 N ) 0.10725 ( PROT GLN 86 H ) 0.85797E-01 ( PROT GLN 86 CA ) 0.10725 ( PROT GLN 86 CB ) 0.85797E-01 ( PROT GLN 86 CG ) 0.85797E-01 ( PROT GLN 86 CD ) 0.85797E-01 ( PROT GLN 86 OE1 ) 0.85797E-01 ( PROT GLN 86 NE2 ) 0.85797E-01 ( PROT GLN 86 HE21 ) 0.85797E-01 ( PROT GLN 86 HE22 ) 0.85797E-01 ( PROT GLN 86 C ) 0.10725 ( PROT GLN 86 O ) 0.10725 ( PROT ASN 87 N ) 0.10725 ( PROT ASN 87 H ) 0.85797E-01 ( PROT ASN 87 CA ) 0.10725 ( PROT ASN 87 CB ) 0.85797E-01 ( PROT ASN 87 CG ) 0.85797E-01 ( PROT ASN 87 OD1 ) 0.85797E-01 ( PROT ASN 87 ND2 ) 0.85797E-01 ( PROT ASN 87 HD21 ) 0.85797E-01 ( PROT ASN 87 HD22 ) 0.85797E-01 ( PROT ASN 87 C ) 0.10725 ( PROT ASN 87 O ) 0.10725 ( PROT ILE 88 N ) 0.10725 ( PROT ILE 88 H ) 0.85797E-01 ( PROT ILE 88 CA ) 0.10725 ( PROT ILE 88 CB ) 0.85797E-01 ( PROT ILE 88 CG2 ) 0.85797E-01 ( PROT ILE 88 CG1 ) 0.85797E-01 ( PROT ILE 88 CD ) 0.85797E-01 ( PROT ILE 88 C ) 0.10725 ( PROT ILE 88 O ) 0.10725 ( PROT ASP 89 N ) 0.10725 ( PROT ASP 89 H ) 0.85797E-01 ( PROT ASP 89 CA ) 0.10725 ( PROT ASP 89 CB ) 0.85797E-01 ( PROT ASP 89 CG ) 0.85797E-01 ( PROT ASP 89 OD1 ) 0.85797E-01 ( PROT ASP 89 OD2 ) 0.85797E-01 ( PROT ASP 89 C ) 0.10725 ( PROT ASP 89 O ) 0.10725 ( PROT CYS 90 N ) 0.10725 ( PROT CYS 90 H ) 0.85797E-01 ( PROT CYS 90 CA ) 0.10725 ( PROT CYS 90 CB ) 0.85797E-01 ( PROT CYS 90 SG ) 0.85797E-01 ( PROT CYS 90 C ) 0.10725 ( PROT CYS 90 O ) 0.10725 ( PROT GLY 91 N ) 0.10725 ( PROT GLY 91 H ) 0.85797E-01 ( PROT GLY 91 CA ) 0.10725 ( PROT GLY 91 C ) 0.10725 ( PROT GLY 91 O ) 0.10725 ( PROT GLY 92 N ) 0.10725 ( PROT GLY 92 H ) 0.85797E-01 ( PROT GLY 92 CA ) 0.10725 ( PROT GLY 92 C ) 0.10725 ( PROT GLY 92 O ) 0.10725 ( PROT GLY 93 N ) 0.10725 ( PROT GLY 93 H ) 0.85797E-01 ( PROT GLY 93 CA ) 0.10725 ( PROT GLY 93 C ) 0.10725 ( PROT GLY 93 O ) 0.10725 ( PROT TYR 94 N ) 0.10725 ( PROT TYR 94 H ) 0.85797E-01 ( PROT TYR 94 CA ) 0.10725 ( PROT TYR 94 CB ) 0.85797E-01 ( PROT TYR 94 CG ) 0.85797E-01 ( PROT TYR 94 CD1 ) 0.85797E-01 ( PROT TYR 94 CE1 ) 0.85797E-01 ( PROT TYR 94 CD2 ) 0.85797E-01 ( PROT TYR 94 CE2 ) 0.85797E-01 ( PROT TYR 94 CZ ) 0.85797E-01 ( PROT TYR 94 OH ) 0.85797E-01 ( PROT TYR 94 HH ) 0.85797E-01 ( PROT TYR 94 C ) 0.10725 ( PROT TYR 94 O ) 0.10725 ( PROT VAL 95 N ) 0.10725 ( PROT VAL 95 H ) 0.85797E-01 ( PROT VAL 95 CA ) 0.10725 ( PROT VAL 95 CB ) 0.85797E-01 ( PROT VAL 95 CG1 ) 0.85797E-01 ( PROT VAL 95 CG2 ) 0.85797E-01 ( PROT VAL 95 C ) 0.10725 ( PROT VAL 95 O ) 0.10725 ( PROT LYS 96 N ) 0.10725 ( PROT LYS 96 H ) 0.85797E-01 ( PROT LYS 96 CA ) 0.10725 ( PROT LYS 96 CB ) 0.85797E-01 ( PROT LYS 96 CG ) 0.85797E-01 ( PROT LYS 96 CD ) 0.85797E-01 ( PROT LYS 96 CE ) 0.85797E-01 ( PROT LYS 96 NZ ) 0.85797E-01 ( PROT LYS 96 HZ1 ) 0.85797E-01 ( PROT LYS 96 HZ2 ) 0.85797E-01 ( PROT LYS 96 HZ3 ) 0.85797E-01 ( PROT LYS 96 C ) 0.10725 ( PROT LYS 96 O ) 0.10725 ( PROT LEU 97 N ) 0.10725 ( PROT LEU 97 H ) 0.85797E-01 ( PROT LEU 97 CA ) 0.10725 ( PROT LEU 97 CB ) 0.85797E-01 ( PROT LEU 97 CG ) 0.85797E-01 ( PROT LEU 97 CD1 ) 0.85797E-01 ( PROT LEU 97 CD2 ) 0.85797E-01 ( PROT LEU 97 C ) 0.10725 ( PROT LEU 97 O ) 0.10725 ( PROT PHE 98 N ) 0.10725 ( PROT PHE 98 H ) 0.85797E-01 ( PROT PHE 98 CA ) 0.10725 ( PROT PHE 98 CB ) 0.85797E-01 ( PROT PHE 98 CG ) 0.85797E-01 ( PROT PHE 98 CD1 ) 0.85797E-01 ( PROT PHE 98 CD2 ) 0.85797E-01 ( PROT PHE 98 CE1 ) 0.85797E-01 ( PROT PHE 98 CE2 ) 0.85797E-01 ( PROT PHE 98 CZ ) 0.85797E-01 ( PROT PHE 98 C ) 0.10725 ( PROT PHE 98 O ) 0.10725 ( PROT PRO 99 N ) 0.10725 ( PROT PRO 99 CD ) 0.85797E-01 ( PROT PRO 99 CA ) 0.10725 ( PROT PRO 99 CB ) 0.85797E-01 ( PROT PRO 99 CG ) 0.85797E-01 ( PROT PRO 99 C ) 0.10725 ( PROT PRO 99 O ) 0.10725 ( PROT ASN 100 N ) 0.10725 ( PROT ASN 100 H ) 0.85797E-01 ( PROT ASN 100 CA ) 0.10725 ( PROT ASN 100 CB ) 0.85797E-01 ( PROT ASN 100 CG ) 0.85797E-01 ( PROT ASN 100 OD1 ) 0.85797E-01 ( PROT ASN 100 ND2 ) 0.85797E-01 ( PROT ASN 100 HD21 ) 0.85797E-01 ( PROT ASN 100 HD22 ) 0.85797E-01 ( PROT ASN 100 C ) 0.10725 ( PROT ASN 100 O ) 0.10725 ( PROT SER 101 N ) 0.10725 ( PROT SER 101 H ) 0.85797E-01 ( PROT SER 101 CA ) 0.10725 ( PROT SER 101 CB ) 0.85797E-01 ( PROT SER 101 OG ) 0.85797E-01 ( PROT SER 101 HG ) 0.85797E-01 ( PROT SER 101 C ) 0.10725 ( PROT SER 101 O ) 0.10725 ( PROT LEU 102 N ) 0.10725 ( PROT LEU 102 H ) 0.85797E-01 ( PROT LEU 102 CA ) 0.10725 ( PROT LEU 102 CB ) 0.85797E-01 ( PROT LEU 102 CG ) 0.85797E-01 ( PROT LEU 102 CD1 ) 0.85797E-01 ( PROT LEU 102 CD2 ) 0.85797E-01 ( PROT LEU 102 C ) 0.10725 ( PROT LEU 102 O ) 0.10725 ( PROT ASP 103 N ) 0.10725 ( PROT ASP 103 H ) 0.85797E-01 ( PROT ASP 103 CA ) 0.10725 ( PROT ASP 103 CB ) 0.85797E-01 ( PROT ASP 103 CG ) 0.85797E-01 ( PROT ASP 103 OD1 ) 0.85797E-01 ( PROT ASP 103 OD2 ) 0.85797E-01 ( PROT ASP 103 C ) 0.10725 ( PROT ASP 103 O ) 0.10725 ( PROT GLN 104 N ) 0.10725 ( PROT GLN 104 H ) 0.85797E-01 ( PROT GLN 104 CA ) 0.10725 ( PROT GLN 104 CB ) 0.85797E-01 ( PROT GLN 104 CG ) 0.85797E-01 ( PROT GLN 104 CD ) 0.85797E-01 ( PROT GLN 104 OE1 ) 0.85797E-01 ( PROT GLN 104 NE2 ) 0.85797E-01 ( PROT GLN 104 HE21 ) 0.85797E-01 ( PROT GLN 104 HE22 ) 0.85797E-01 ( PROT GLN 104 C ) 0.10725 ( PROT GLN 104 O ) 0.10725 ( PROT THR 105 N ) 0.10725 ( PROT THR 105 H ) 0.85797E-01 ( PROT THR 105 CA ) 0.10725 ( PROT THR 105 CB ) 0.85797E-01 ( PROT THR 105 OG1 ) 0.85797E-01 ( PROT THR 105 HG1 ) 0.85797E-01 ( PROT THR 105 CG2 ) 0.85797E-01 ( PROT THR 105 C ) 0.10725 ( PROT THR 105 O ) 0.10725 ( PROT ASP 106 N ) 0.10725 ( PROT ASP 106 H ) 0.85797E-01 ( PROT ASP 106 CA ) 0.10725 ( PROT ASP 106 CB ) 0.85797E-01 ( PROT ASP 106 CG ) 0.85797E-01 ( PROT ASP 106 OD1 ) 0.85797E-01 ( PROT ASP 106 OD2 ) 0.85797E-01 ( PROT ASP 106 C ) 0.10725 ( PROT ASP 106 O ) 0.10725 ( PROT MET 107 N ) 0.10725 ( PROT MET 107 H ) 0.85797E-01 ( PROT MET 107 CA ) 0.10725 ( PROT MET 107 CB ) 0.85797E-01 ( PROT MET 107 CG ) 0.85797E-01 ( PROT MET 107 SD ) 0.85797E-01 ( PROT MET 107 CE ) 0.85797E-01 ( PROT MET 107 C ) 0.10725 ( PROT MET 107 O ) 0.10725 ( PROT HIS 108 N ) 0.10725 ( PROT HIS 108 H ) 0.85797E-01 ( PROT HIS 108 CA ) 0.10725 ( PROT HIS 108 CB ) 0.85797E-01 ( PROT HIS 108 CG ) 0.85797E-01 ( PROT HIS 108 ND1 ) 0.85797E-01 ( PROT HIS 108 HD1 ) 0.85797E-01 ( PROT HIS 108 CD2 ) 0.85797E-01 ( PROT HIS 108 NE2 ) 0.85797E-01 ( PROT HIS 108 CE1 ) 0.85797E-01 ( PROT HIS 108 C ) 0.10725 ( PROT HIS 108 O ) 0.10725 ( PROT GLY 109 N ) 0.10725 ( PROT GLY 109 H ) 0.85797E-01 ( PROT GLY 109 CA ) 0.10725 ( PROT GLY 109 C ) 0.10725 ( PROT GLY 109 O ) 0.10725 ( PROT ASP 110 N ) 0.10725 ( PROT ASP 110 H ) 0.85797E-01 ( PROT ASP 110 CA ) 0.10725 ( PROT ASP 110 CB ) 0.85797E-01 ( PROT ASP 110 CG ) 0.85797E-01 ( PROT ASP 110 OD1 ) 0.85797E-01 ( PROT ASP 110 OD2 ) 0.85797E-01 ( PROT ASP 110 C ) 0.10725 ( PROT ASP 110 O ) 0.10725 ( PROT SER 111 N ) 0.10725 ( PROT SER 111 H ) 0.85797E-01 ( PROT SER 111 CA ) 0.10725 ( PROT SER 111 CB ) 0.85797E-01 ( PROT SER 111 OG ) 0.85797E-01 ( PROT SER 111 HG ) 0.85797E-01 ( PROT SER 111 C ) 0.10725 ( PROT SER 111 O ) 0.10725 ( PROT GLU 112 N ) 0.10725 ( PROT GLU 112 H ) 0.85797E-01 ( PROT GLU 112 CA ) 0.10725 ( PROT GLU 112 CB ) 0.85797E-01 ( PROT GLU 112 CG ) 0.85797E-01 ( PROT GLU 112 CD ) 0.85797E-01 ( PROT GLU 112 OE1 ) 0.85797E-01 ( PROT GLU 112 OE2 ) 0.85797E-01 ( PROT GLU 112 C ) 0.10725 ( PROT GLU 112 O ) 0.10725 ( PROT TYR 113 N ) 0.10725 ( PROT TYR 113 H ) 0.85797E-01 ( PROT TYR 113 CA ) 0.10725 ( PROT TYR 113 CB ) 0.85797E-01 ( PROT TYR 113 CG ) 0.85797E-01 ( PROT TYR 113 CD1 ) 0.85797E-01 ( PROT TYR 113 CE1 ) 0.85797E-01 ( PROT TYR 113 CD2 ) 0.85797E-01 ( PROT TYR 113 CE2 ) 0.85797E-01 ( PROT TYR 113 CZ ) 0.85797E-01 ( PROT TYR 113 OH ) 0.85797E-01 ( PROT TYR 113 HH ) 0.85797E-01 ( PROT TYR 113 C ) 0.10725 ( PROT TYR 113 O ) 0.10725 ( PROT ASN 114 N ) 0.10725 ( PROT ASN 114 H ) 0.85797E-01 ( PROT ASN 114 CA ) 0.10725 ( PROT ASN 114 CB ) 0.85797E-01 ( PROT ASN 114 CG ) 0.85797E-01 ( PROT ASN 114 OD1 ) 0.85797E-01 ( PROT ASN 114 ND2 ) 0.85797E-01 ( PROT ASN 114 HD21 ) 0.85797E-01 ( PROT ASN 114 HD22 ) 0.85797E-01 ( PROT ASN 114 C ) 0.10725 ( PROT ASN 114 O ) 0.10725 ( PROT ILE 115 N ) 0.10725 ( PROT ILE 115 H ) 0.85797E-01 ( PROT ILE 115 CA ) 0.10725 ( PROT ILE 115 CB ) 0.85797E-01 ( PROT ILE 115 CG2 ) 0.85797E-01 ( PROT ILE 115 CG1 ) 0.85797E-01 ( PROT ILE 115 CD ) 0.85797E-01 ( PROT ILE 115 C ) 0.10725 ( PROT ILE 115 O ) 0.10725 ( PROT MET 116 N ) 0.10725 ( PROT MET 116 H ) 0.85797E-01 ( PROT MET 116 CA ) 0.10725 ( PROT MET 116 CB ) 0.85797E-01 ( PROT MET 116 CG ) 0.85797E-01 ( PROT MET 116 SD ) 0.85797E-01 ( PROT MET 116 CE ) 0.85797E-01 ( PROT MET 116 C ) 0.10725 ( PROT MET 116 O ) 0.10725 ( PROT PHE 117 N ) 0.10725 ( PROT PHE 117 H ) 0.85797E-01 ( PROT PHE 117 CA ) 0.10725 ( PROT PHE 117 CB ) 0.85797E-01 ( PROT PHE 117 CG ) 0.85797E-01 ( PROT PHE 117 CD1 ) 0.85797E-01 ( PROT PHE 117 CD2 ) 0.85797E-01 ( PROT PHE 117 CE1 ) 0.85797E-01 ( PROT PHE 117 CE2 ) 0.85797E-01 ( PROT PHE 117 CZ ) 0.85797E-01 ( PROT PHE 117 C ) 0.10725 ( PROT PHE 117 O ) 0.10725 ( PROT GLY 118 N ) 0.10725 ( PROT GLY 118 H ) 0.85797E-01 ( PROT GLY 118 CA ) 0.10725 ( PROT GLY 118 C ) 0.10725 ( PROT GLY 118 O ) 0.10725 ( PROT PRO 119 N ) 0.10725 ( PROT PRO 119 CD ) 0.85797E-01 ( PROT PRO 119 CA ) 0.10725 ( PROT PRO 119 CB ) 0.85797E-01 ( PROT PRO 119 CG ) 0.85797E-01 ( PROT PRO 119 C ) 0.10725 ( PROT PRO 119 O ) 0.10725 ( PROT ASP 120 N ) 0.10725 ( PROT ASP 120 H ) 0.85797E-01 ( PROT ASP 120 CA ) 0.10725 ( PROT ASP 120 CB ) 0.85797E-01 ( PROT ASP 120 CG ) 0.85797E-01 ( PROT ASP 120 OD1 ) 0.85797E-01 ( PROT ASP 120 OD2 ) 0.85797E-01 ( PROT ASP 120 C ) 0.10725 ( PROT ASP 120 O ) 0.10725 ( PROT ILE 121 N ) 0.10725 ( PROT ILE 121 H ) 0.85797E-01 ( PROT ILE 121 CA ) 0.10725 ( PROT ILE 121 CB ) 0.85797E-01 ( PROT ILE 121 CG2 ) 0.85797E-01 ( PROT ILE 121 CG1 ) 0.85797E-01 ( PROT ILE 121 CD ) 0.85797E-01 ( PROT ILE 121 C ) 0.10725 ( PROT ILE 121 O ) 0.10725 ( PROT CYS 122 N ) 0.10725 ( PROT CYS 122 H ) 0.85797E-01 ( PROT CYS 122 CA ) 0.10725 ( PROT CYS 122 CB ) 0.85797E-01 ( PROT CYS 122 SG ) 0.85797E-01 ( PROT CYS 122 C ) 0.10725 ( PROT CYS 122 O ) 0.10725 ( PROT GLY 123 N ) 0.10725 ( PROT GLY 123 H ) 0.85797E-01 ( PROT GLY 123 CA ) 0.10725 ( PROT GLY 123 C ) 0.10725 ( PROT GLY 123 O ) 0.10725 ( PROT PRO 124 N ) 0.10725 ( PROT PRO 124 CD ) 0.85797E-01 ( PROT PRO 124 CA ) 0.10725 ( PROT PRO 124 CB ) 0.85797E-01 ( PROT PRO 124 CG ) 0.85797E-01 ( PROT PRO 124 C ) 0.10725 ( PROT PRO 124 O ) 0.10725 ( PROT GLY 125 N ) 0.10725 ( PROT GLY 125 H ) 0.85797E-01 ( PROT GLY 125 CA ) 0.10725 ( PROT GLY 125 C ) 0.10725 ( PROT GLY 125 O ) 0.10725 ( PROT THR 126 N ) 0.10725 ( PROT THR 126 H ) 0.85797E-01 ( PROT THR 126 CA ) 0.10725 ( PROT THR 126 CB ) 0.85797E-01 ( PROT THR 126 OG1 ) 0.85797E-01 ( PROT THR 126 HG1 ) 0.85797E-01 ( PROT THR 126 CG2 ) 0.85797E-01 ( PROT THR 126 C ) 0.10725 ( PROT THR 126 O ) 0.10725 ( PROT LYS 127 N ) 0.10725 ( PROT LYS 127 H ) 0.85797E-01 ( PROT LYS 127 CA ) 0.10725 ( PROT LYS 127 CB ) 0.85797E-01 ( PROT LYS 127 CG ) 0.85797E-01 ( PROT LYS 127 CD ) 0.85797E-01 ( PROT LYS 127 CE ) 0.85797E-01 ( PROT LYS 127 NZ ) 0.85797E-01 ( PROT LYS 127 HZ1 ) 0.85797E-01 ( PROT LYS 127 HZ2 ) 0.85797E-01 ( PROT LYS 127 HZ3 ) 0.85797E-01 ( PROT LYS 127 C ) 0.10725 ( PROT LYS 127 O ) 0.10725 ( PROT LYS 128 N ) 0.10725 ( PROT LYS 128 H ) 0.85797E-01 ( PROT LYS 128 CA ) 0.10725 ( PROT LYS 128 CB ) 0.85797E-01 ( PROT LYS 128 CG ) 0.85797E-01 ( PROT LYS 128 CD ) 0.85797E-01 ( PROT LYS 128 CE ) 0.85797E-01 ( PROT LYS 128 NZ ) 0.85797E-01 ( PROT LYS 128 HZ1 ) 0.85797E-01 ( PROT LYS 128 HZ2 ) 0.85797E-01 ( PROT LYS 128 HZ3 ) 0.85797E-01 ( PROT LYS 128 C ) 0.10725 ( PROT LYS 128 O ) 0.10725 ( PROT VAL 129 N ) 0.10725 ( PROT VAL 129 H ) 0.85797E-01 ( PROT VAL 129 CA ) 0.10725 ( PROT VAL 129 CB ) 0.85797E-01 ( PROT VAL 129 CG1 ) 0.85797E-01 ( PROT VAL 129 CG2 ) 0.85797E-01 ( PROT VAL 129 C ) 0.10725 ( PROT VAL 129 O ) 0.10725 ( PROT HIS 130 N ) 0.10725 ( PROT HIS 130 H ) 0.85797E-01 ( PROT HIS 130 CA ) 0.10725 ( PROT HIS 130 CB ) 0.85797E-01 ( PROT HIS 130 CG ) 0.85797E-01 ( PROT HIS 130 ND1 ) 0.85797E-01 ( PROT HIS 130 HD1 ) 0.85797E-01 ( PROT HIS 130 CD2 ) 0.85797E-01 ( PROT HIS 130 NE2 ) 0.85797E-01 ( PROT HIS 130 CE1 ) 0.85797E-01 ( PROT HIS 130 C ) 0.10725 ( PROT HIS 130 O ) 0.10725 ( PROT VAL 131 N ) 0.10725 ( PROT VAL 131 H ) 0.85797E-01 ( PROT VAL 131 CA ) 0.10725 ( PROT VAL 131 CB ) 0.85797E-01 ( PROT VAL 131 CG1 ) 0.85797E-01 ( PROT VAL 131 CG2 ) 0.85797E-01 ( PROT VAL 131 C ) 0.10725 ( PROT VAL 131 O ) 0.10725 ( PROT ILE 132 N ) 0.10725 ( PROT ILE 132 H ) 0.85797E-01 ( PROT ILE 132 CA ) 0.10725 ( PROT ILE 132 CB ) 0.85797E-01 ( PROT ILE 132 CG2 ) 0.85797E-01 ( PROT ILE 132 CG1 ) 0.85797E-01 ( PROT ILE 132 CD ) 0.85797E-01 ( PROT ILE 132 C ) 0.10725 ( PROT ILE 132 O ) 0.10725 ( PROT PHE 133 N ) 0.10725 ( PROT PHE 133 H ) 0.85797E-01 ( PROT PHE 133 CA ) 0.10725 ( PROT PHE 133 CB ) 0.85797E-01 ( PROT PHE 133 CG ) 0.85797E-01 ( PROT PHE 133 CD1 ) 0.85797E-01 ( PROT PHE 133 CD2 ) 0.85797E-01 ( PROT PHE 133 CE1 ) 0.85797E-01 ( PROT PHE 133 CE2 ) 0.85797E-01 ( PROT PHE 133 CZ ) 0.85797E-01 ( PROT PHE 133 C ) 0.10725 ( PROT PHE 133 O ) 0.10725 ( PROT ASN 134 N ) 0.10725 ( PROT ASN 134 H ) 0.85797E-01 ( PROT ASN 134 CA ) 0.10725 ( PROT ASN 134 CB ) 0.85797E-01 ( PROT ASN 134 CG ) 0.85797E-01 ( PROT ASN 134 OD1 ) 0.85797E-01 ( PROT ASN 134 ND2 ) 0.85797E-01 ( PROT ASN 134 HD21 ) 0.85797E-01 ( PROT ASN 134 HD22 ) 0.85797E-01 ( PROT ASN 134 C ) 0.10725 ( PROT ASN 134 O ) 0.10725 ( PROT TYR 135 N ) 0.10725 ( PROT TYR 135 H ) 0.85797E-01 ( PROT TYR 135 CA ) 0.10725 ( PROT TYR 135 CB ) 0.85797E-01 ( PROT TYR 135 CG ) 0.85797E-01 ( PROT TYR 135 CD1 ) 0.85797E-01 ( PROT TYR 135 CE1 ) 0.85797E-01 ( PROT TYR 135 CD2 ) 0.85797E-01 ( PROT TYR 135 CE2 ) 0.85797E-01 ( PROT TYR 135 CZ ) 0.85797E-01 ( PROT TYR 135 OH ) 0.85797E-01 ( PROT TYR 135 HH ) 0.85797E-01 ( PROT TYR 135 C ) 0.10725 ( PROT TYR 135 O ) 0.10725 ( PROT LYS 136 N ) 0.10725 ( PROT LYS 136 H ) 0.85797E-01 ( PROT LYS 136 CA ) 0.10725 ( PROT LYS 136 CB ) 0.85797E-01 ( PROT LYS 136 CG ) 0.85797E-01 ( PROT LYS 136 CD ) 0.85797E-01 ( PROT LYS 136 CE ) 0.85797E-01 ( PROT LYS 136 NZ ) 0.85797E-01 ( PROT LYS 136 HZ1 ) 0.85797E-01 ( PROT LYS 136 HZ2 ) 0.85797E-01 ( PROT LYS 136 HZ3 ) 0.85797E-01 ( PROT LYS 136 C ) 0.10725 ( PROT LYS 136 O ) 0.10725 ( PROT GLY 137 N ) 0.10725 ( PROT GLY 137 H ) 0.85797E-01 ( PROT GLY 137 CA ) 0.10725 ( PROT GLY 137 C ) 0.10725 ( PROT GLY 137 O ) 0.10725 ( PROT LYS 138 N ) 0.10725 ( PROT LYS 138 H ) 0.85797E-01 ( PROT LYS 138 CA ) 0.10725 ( PROT LYS 138 CB ) 0.85797E-01 ( PROT LYS 138 CG ) 0.85797E-01 ( PROT LYS 138 CD ) 0.85797E-01 ( PROT LYS 138 CE ) 0.85797E-01 ( PROT LYS 138 NZ ) 0.85797E-01 ( PROT LYS 138 HZ1 ) 0.85797E-01 ( PROT LYS 138 HZ2 ) 0.85797E-01 ( PROT LYS 138 HZ3 ) 0.85797E-01 ( PROT LYS 138 C ) 0.10725 ( PROT LYS 138 O ) 0.10725 ( PROT ASN 139 N ) 0.10725 ( PROT ASN 139 H ) 0.85797E-01 ( PROT ASN 139 CA ) 0.10725 ( PROT ASN 139 CB ) 0.85797E-01 ( PROT ASN 139 CG ) 0.85797E-01 ( PROT ASN 139 OD1 ) 0.85797E-01 ( PROT ASN 139 ND2 ) 0.85797E-01 ( PROT ASN 139 HD21 ) 0.85797E-01 ( PROT ASN 139 HD22 ) 0.85797E-01 ( PROT ASN 139 C ) 0.10725 ( PROT ASN 139 O ) 0.10725 ( PROT VAL 140 N ) 0.10725 ( PROT VAL 140 H ) 0.85797E-01 ( PROT VAL 140 CA ) 0.10725 ( PROT VAL 140 CB ) 0.85797E-01 ( PROT VAL 140 CG1 ) 0.85797E-01 ( PROT VAL 140 CG2 ) 0.85797E-01 ( PROT VAL 140 C ) 0.10725 ( PROT VAL 140 O ) 0.10725 ( PROT LEU 141 N ) 0.10725 ( PROT LEU 141 H ) 0.85797E-01 ( PROT LEU 141 CA ) 0.10725 ( PROT LEU 141 CB ) 0.85797E-01 ( PROT LEU 141 CG ) 0.85797E-01 ( PROT LEU 141 CD1 ) 0.85797E-01 ( PROT LEU 141 CD2 ) 0.85797E-01 ( PROT LEU 141 C ) 0.10725 ( PROT LEU 141 O ) 0.10725 ( PROT ILE 142 N ) 0.10725 ( PROT ILE 142 H ) 0.85797E-01 ( PROT ILE 142 CA ) 0.10725 ( PROT ILE 142 CB ) 0.85797E-01 ( PROT ILE 142 CG2 ) 0.85797E-01 ( PROT ILE 142 CG1 ) 0.85797E-01 ( PROT ILE 142 CD ) 0.85797E-01 ( PROT ILE 142 C ) 0.10725 ( PROT ILE 142 O ) 0.10725 ( PROT ASN 143 N ) 0.10725 ( PROT ASN 143 H ) 0.85797E-01 ( PROT ASN 143 CA ) 0.10725 ( PROT ASN 143 CB ) 0.85797E-01 ( PROT ASN 143 CG ) 0.85797E-01 ( PROT ASN 143 OD1 ) 0.85797E-01 ( PROT ASN 143 ND2 ) 0.85797E-01 ( PROT ASN 143 HD21 ) 0.85797E-01 ( PROT ASN 143 HD22 ) 0.85797E-01 ( PROT ASN 143 C ) 0.10725 ( PROT ASN 143 O ) 0.10725 ( PROT LYS 144 N ) 0.10725 ( PROT LYS 144 H ) 0.85797E-01 ( PROT LYS 144 CA ) 0.10725 ( PROT LYS 144 CB ) 0.85797E-01 ( PROT LYS 144 CG ) 0.85797E-01 ( PROT LYS 144 CD ) 0.85797E-01 ( PROT LYS 144 CE ) 0.85797E-01 ( PROT LYS 144 NZ ) 0.85797E-01 ( PROT LYS 144 HZ1 ) 0.85797E-01 ( PROT LYS 144 HZ2 ) 0.85797E-01 ( PROT LYS 144 HZ3 ) 0.85797E-01 ( PROT LYS 144 C ) 0.10725 ( PROT LYS 144 O ) 0.10725 ( PROT ASP 145 N ) 0.10725 ( PROT ASP 145 H ) 0.85797E-01 ( PROT ASP 145 CA ) 0.10725 ( PROT ASP 145 CB ) 0.85797E-01 ( PROT ASP 145 CG ) 0.85797E-01 ( PROT ASP 145 OD1 ) 0.85797E-01 ( PROT ASP 145 OD2 ) 0.85797E-01 ( PROT ASP 145 C ) 0.10725 ( PROT ASP 145 O ) 0.10725 ( PROT ILE 146 N ) 0.10725 ( PROT ILE 146 H ) 0.85797E-01 ( PROT ILE 146 CA ) 0.10725 ( PROT ILE 146 CB ) 0.85797E-01 ( PROT ILE 146 CG2 ) 0.85797E-01 ( PROT ILE 146 CG1 ) 0.85797E-01 ( PROT ILE 146 CD ) 0.85797E-01 ( PROT ILE 146 C ) 0.10725 ( PROT ILE 146 O ) 0.10725 ( PROT ARG 147 N ) 0.10725 ( PROT ARG 147 H ) 0.85797E-01 ( PROT ARG 147 CA ) 0.10725 ( PROT ARG 147 CB ) 0.85797E-01 ( PROT ARG 147 CG ) 0.85797E-01 ( PROT ARG 147 CD ) 0.85797E-01 ( PROT ARG 147 NE ) 0.85797E-01 ( PROT ARG 147 HE ) 0.85797E-01 ( PROT ARG 147 CZ ) 0.85797E-01 ( PROT ARG 147 NH1 ) 0.85797E-01 ( PROT ARG 147 HH11 ) 0.85797E-01 ( PROT ARG 147 HH12 ) 0.85797E-01 ( PROT ARG 147 NH2 ) 0.85797E-01 ( PROT ARG 147 HH21 ) 0.85797E-01 ( PROT ARG 147 HH22 ) 0.85797E-01 ( PROT ARG 147 C ) 0.10725 ( PROT ARG 147 O ) 0.10725 ( PROT CYS 148 N ) 0.10725 ( PROT CYS 148 H ) 0.85797E-01 ( PROT CYS 148 CA ) 0.10725 ( PROT CYS 148 CB ) 0.85797E-01 ( PROT CYS 148 SG ) 0.85797E-01 ( PROT CYS 148 C ) 0.10725 ( PROT CYS 148 O ) 0.10725 ( PROT LYS 149 N ) 0.10725 ( PROT LYS 149 H ) 0.85797E-01 ( PROT LYS 149 CA ) 0.10725 ( PROT LYS 149 CB ) 0.85797E-01 ( PROT LYS 149 CG ) 0.85797E-01 ( PROT LYS 149 CD ) 0.85797E-01 ( PROT LYS 149 CE ) 0.85797E-01 ( PROT LYS 149 NZ ) 0.85797E-01 ( PROT LYS 149 HZ1 ) 0.85797E-01 ( PROT LYS 149 HZ2 ) 0.85797E-01 ( PROT LYS 149 HZ3 ) 0.85797E-01 ( PROT LYS 149 C ) 0.10725 ( PROT LYS 149 O ) 0.10725 ( PROT ASP 150 N ) 0.10725 ( PROT ASP 150 H ) 0.85797E-01 ( PROT ASP 150 CA ) 0.10725 ( PROT ASP 150 CB ) 0.85797E-01 ( PROT ASP 150 CG ) 0.85797E-01 ( PROT ASP 150 OD1 ) 0.85797E-01 ( PROT ASP 150 OD2 ) 0.85797E-01 ( PROT ASP 150 C ) 0.10725 ( PROT ASP 150 O ) 0.10725 ( PROT ASP 151 N ) 0.10725 ( PROT ASP 151 H ) 0.85797E-01 ( PROT ASP 151 CA ) 0.10725 ( PROT ASP 151 CB ) 0.85797E-01 ( PROT ASP 151 CG ) 0.85797E-01 ( PROT ASP 151 OD1 ) 0.85797E-01 ( PROT ASP 151 OD2 ) 0.85797E-01 ( PROT ASP 151 C ) 0.10725 ( PROT ASP 151 O ) 0.10725 ( PROT GLU 152 N ) 0.10725 ( PROT GLU 152 H ) 0.85797E-01 ( PROT GLU 152 CA ) 0.10725 ( PROT GLU 152 CB ) 0.85797E-01 ( PROT GLU 152 CG ) 0.85797E-01 ( PROT GLU 152 CD ) 0.85797E-01 ( PROT GLU 152 OE1 ) 0.85797E-01 ( PROT GLU 152 OE2 ) 0.85797E-01 ( PROT GLU 152 C ) 0.10725 ( PROT GLU 152 O ) 0.10725 ( PROT PHE 153 N ) 0.10725 ( PROT PHE 153 H ) 0.85797E-01 ( PROT PHE 153 CA ) 0.10725 ( PROT PHE 153 CB ) 0.85797E-01 ( PROT PHE 153 CG ) 0.85797E-01 ( PROT PHE 153 CD1 ) 0.85797E-01 ( PROT PHE 153 CD2 ) 0.85797E-01 ( PROT PHE 153 CE1 ) 0.85797E-01 ( PROT PHE 153 CE2 ) 0.85797E-01 ( PROT PHE 153 CZ ) 0.85797E-01 ( PROT PHE 153 C ) 0.10725 ( PROT PHE 153 O ) 0.10725 ( PROT THR 154 N ) 0.10725 ( PROT THR 154 H ) 0.85797E-01 ( PROT THR 154 CA ) 0.10725 ( PROT THR 154 CB ) 0.85797E-01 ( PROT THR 154 OG1 ) 0.85797E-01 ( PROT THR 154 HG1 ) 0.85797E-01 ( PROT THR 154 CG2 ) 0.85797E-01 ( PROT THR 154 C ) 0.10725 ( PROT THR 154 O ) 0.10725 ( PROT HIS 155 N ) 0.10725 ( PROT HIS 155 H ) 0.85797E-01 ( PROT HIS 155 CA ) 0.10725 ( PROT HIS 155 CB ) 0.85797E-01 ( PROT HIS 155 CG ) 0.85797E-01 ( PROT HIS 155 ND1 ) 0.85797E-01 ( PROT HIS 155 HD1 ) 0.85797E-01 ( PROT HIS 155 CD2 ) 0.85797E-01 ( PROT HIS 155 NE2 ) 0.85797E-01 ( PROT HIS 155 CE1 ) 0.85797E-01 ( PROT HIS 155 C ) 0.10725 ( PROT HIS 155 O ) 0.10725 ( PROT LEU 156 N ) 0.10725 ( PROT LEU 156 H ) 0.85797E-01 ( PROT LEU 156 CA ) 0.10725 ( PROT LEU 156 CB ) 0.85797E-01 ( PROT LEU 156 CG ) 0.85797E-01 ( PROT LEU 156 CD1 ) 0.85797E-01 ( PROT LEU 156 CD2 ) 0.85797E-01 ( PROT LEU 156 C ) 0.10725 ( PROT LEU 156 O ) 0.10725 ( PROT TYR 157 N ) 0.10725 ( PROT TYR 157 H ) 0.85797E-01 ( PROT TYR 157 CA ) 0.10725 ( PROT TYR 157 CB ) 0.85797E-01 ( PROT TYR 157 CG ) 0.85797E-01 ( PROT TYR 157 CD1 ) 0.85797E-01 ( PROT TYR 157 CE1 ) 0.85797E-01 ( PROT TYR 157 CD2 ) 0.85797E-01 ( PROT TYR 157 CE2 ) 0.85797E-01 ( PROT TYR 157 CZ ) 0.85797E-01 ( PROT TYR 157 OH ) 0.85797E-01 ( PROT TYR 157 HH ) 0.85797E-01 ( PROT TYR 157 C ) 0.10725 ( PROT TYR 157 O ) 0.10725 ( PROT THR 158 N ) 0.10725 ( PROT THR 158 H ) 0.85797E-01 ( PROT THR 158 CA ) 0.10725 ( PROT THR 158 CB ) 0.85797E-01 ( PROT THR 158 OG1 ) 0.85797E-01 ( PROT THR 158 HG1 ) 0.85797E-01 ( PROT THR 158 CG2 ) 0.85797E-01 ( PROT THR 158 C ) 0.10725 ( PROT THR 158 O ) 0.10725 ( PROT LEU 159 N ) 0.10725 ( PROT LEU 159 H ) 0.85797E-01 ( PROT LEU 159 CA ) 0.10725 ( PROT LEU 159 CB ) 0.85797E-01 ( PROT LEU 159 CG ) 0.85797E-01 ( PROT LEU 159 CD1 ) 0.85797E-01 ( PROT LEU 159 CD2 ) 0.85797E-01 ( PROT LEU 159 C ) 0.10725 ( PROT LEU 159 O ) 0.10725 ( PROT ILE 160 N ) 0.10725 ( PROT ILE 160 H ) 0.85797E-01 ( PROT ILE 160 CA ) 0.10725 ( PROT ILE 160 CB ) 0.85797E-01 ( PROT ILE 160 CG2 ) 0.85797E-01 ( PROT ILE 160 CG1 ) 0.85797E-01 ( PROT ILE 160 CD ) 0.85797E-01 ( PROT ILE 160 C ) 0.10725 ( PROT ILE 160 O ) 0.10725 ( PROT VAL 161 N ) 0.10725 ( PROT VAL 161 H ) 0.85797E-01 ( PROT VAL 161 CA ) 0.10725 ( PROT VAL 161 CB ) 0.85797E-01 ( PROT VAL 161 CG1 ) 0.85797E-01 ( PROT VAL 161 CG2 ) 0.85797E-01 ( PROT VAL 161 C ) 0.10725 ( PROT VAL 161 O ) 0.10725 ( PROT ARG 162 N ) 0.10725 ( PROT ARG 162 H ) 0.85797E-01 ( PROT ARG 162 CA ) 0.10725 ( PROT ARG 162 CB ) 0.85797E-01 ( PROT ARG 162 CG ) 0.85797E-01 ( PROT ARG 162 CD ) 0.85797E-01 ( PROT ARG 162 NE ) 0.85797E-01 ( PROT ARG 162 HE ) 0.85797E-01 ( PROT ARG 162 CZ ) 0.85797E-01 ( PROT ARG 162 NH1 ) 0.85797E-01 ( PROT ARG 162 HH11 ) 0.85797E-01 ( PROT ARG 162 HH12 ) 0.85797E-01 ( PROT ARG 162 NH2 ) 0.85797E-01 ( PROT ARG 162 HH21 ) 0.85797E-01 ( PROT ARG 162 HH22 ) 0.85797E-01 ( PROT ARG 162 C ) 0.10725 ( PROT ARG 162 O ) 0.10725 ( PROT PRO 163 N ) 0.10725 ( PROT PRO 163 CD ) 0.85797E-01 ( PROT PRO 163 CA ) 0.10725 ( PROT PRO 163 CB ) 0.85797E-01 ( PROT PRO 163 CG ) 0.85797E-01 ( PROT PRO 163 C ) 0.10725 ( PROT PRO 163 O ) 0.10725 ( PROT ASP 164 N ) 0.10725 ( PROT ASP 164 H ) 0.85797E-01 ( PROT ASP 164 CA ) 0.10725 ( PROT ASP 164 CB ) 0.85797E-01 ( PROT ASP 164 CG ) 0.85797E-01 ( PROT ASP 164 OD1 ) 0.85797E-01 ( PROT ASP 164 OD2 ) 0.85797E-01 ( PROT ASP 164 C ) 0.10725 ( PROT ASP 164 O ) 0.10725 ( PROT ASN 165 N ) 0.10725 ( PROT ASN 165 H ) 0.85797E-01 ( PROT ASN 165 CA ) 0.10725 ( PROT ASN 165 CB ) 0.85797E-01 ( PROT ASN 165 CG ) 0.85797E-01 ( PROT ASN 165 OD1 ) 0.85797E-01 ( PROT ASN 165 ND2 ) 0.85797E-01 ( PROT ASN 165 HD21 ) 0.85797E-01 ( PROT ASN 165 HD22 ) 0.85797E-01 ( PROT ASN 165 C ) 0.10725 ( PROT ASN 165 O ) 0.10725 ( PROT THR 166 N ) 0.10725 ( PROT THR 166 H ) 0.85797E-01 ( PROT THR 166 CA ) 0.10725 ( PROT THR 166 CB ) 0.85797E-01 ( PROT THR 166 OG1 ) 0.85797E-01 ( PROT THR 166 HG1 ) 0.85797E-01 ( PROT THR 166 CG2 ) 0.85797E-01 ( PROT THR 166 C ) 0.10725 ( PROT THR 166 O ) 0.10725 ( PROT TYR 167 N ) 0.10725 ( PROT TYR 167 H ) 0.85797E-01 ( PROT TYR 167 CA ) 0.10725 ( PROT TYR 167 CB ) 0.85797E-01 ( PROT TYR 167 CG ) 0.85797E-01 ( PROT TYR 167 CD1 ) 0.85797E-01 ( PROT TYR 167 CE1 ) 0.85797E-01 ( PROT TYR 167 CD2 ) 0.85797E-01 ( PROT TYR 167 CE2 ) 0.85797E-01 ( PROT TYR 167 CZ ) 0.85797E-01 ( PROT TYR 167 OH ) 0.85797E-01 ( PROT TYR 167 HH ) 0.85797E-01 ( PROT TYR 167 C ) 0.10725 ( PROT TYR 167 O ) 0.10725 ( PROT GLU 168 N ) 0.10725 ( PROT GLU 168 H ) 0.85797E-01 ( PROT GLU 168 CA ) 0.10725 ( PROT GLU 168 CB ) 0.85797E-01 ( PROT GLU 168 CG ) 0.85797E-01 ( PROT GLU 168 CD ) 0.85797E-01 ( PROT GLU 168 OE1 ) 0.85797E-01 ( PROT GLU 168 OE2 ) 0.85797E-01 ( PROT GLU 168 C ) 0.10725 ( PROT GLU 168 O ) 0.10725 ( PROT VAL 169 N ) 0.10725 ( PROT VAL 169 H ) 0.85797E-01 ( PROT VAL 169 CA ) 0.10725 ( PROT VAL 169 CB ) 0.85797E-01 ( PROT VAL 169 CG1 ) 0.85797E-01 ( PROT VAL 169 CG2 ) 0.85797E-01 ( PROT VAL 169 C ) 0.10725 ( PROT VAL 169 O ) 0.10725 ( PROT LYS 170 N ) 0.10725 ( PROT LYS 170 H ) 0.85797E-01 ( PROT LYS 170 CA ) 0.10725 ( PROT LYS 170 CB ) 0.85797E-01 ( PROT LYS 170 CG ) 0.85797E-01 ( PROT LYS 170 CD ) 0.85797E-01 ( PROT LYS 170 CE ) 0.85797E-01 ( PROT LYS 170 NZ ) 0.85797E-01 ( PROT LYS 170 HZ1 ) 0.85797E-01 ( PROT LYS 170 HZ2 ) 0.85797E-01 ( PROT LYS 170 HZ3 ) 0.85797E-01 ( PROT LYS 170 C ) 0.10725 ( PROT LYS 170 O ) 0.10725 ( PROT ILE 171 N ) 0.10725 ( PROT ILE 171 H ) 0.85797E-01 ( PROT ILE 171 CA ) 0.10725 ( PROT ILE 171 CB ) 0.85797E-01 ( PROT ILE 171 CG2 ) 0.85797E-01 ( PROT ILE 171 CG1 ) 0.85797E-01 ( PROT ILE 171 CD ) 0.85797E-01 ( PROT ILE 171 C ) 0.10725 ( PROT ILE 171 O ) 0.10725 ( PROT ASP 172 N ) 0.10725 ( PROT ASP 172 H ) 0.85797E-01 ( PROT ASP 172 CA ) 0.10725 ( PROT ASP 172 CB ) 0.85797E-01 ( PROT ASP 172 CG ) 0.85797E-01 ( PROT ASP 172 OD1 ) 0.85797E-01 ( PROT ASP 172 OD2 ) 0.85797E-01 ( PROT ASP 172 C ) 0.10725 ( PROT ASP 172 O ) 0.10725 ( PROT ASN 173 N ) 0.10725 ( PROT ASN 173 H ) 0.85797E-01 ( PROT ASN 173 CA ) 0.10725 ( PROT ASN 173 CB ) 0.85797E-01 ( PROT ASN 173 CG ) 0.85797E-01 ( PROT ASN 173 OD1 ) 0.85797E-01 ( PROT ASN 173 ND2 ) 0.85797E-01 ( PROT ASN 173 HD21 ) 0.85797E-01 ( PROT ASN 173 HD22 ) 0.85797E-01 ( PROT ASN 173 C ) 0.10725 ( PROT ASN 173 O ) 0.10725 ( PROT SER 174 N ) 0.10725 ( PROT SER 174 H ) 0.85797E-01 ( PROT SER 174 CA ) 0.10725 ( PROT SER 174 CB ) 0.85797E-01 ( PROT SER 174 OG ) 0.85797E-01 ( PROT SER 174 HG ) 0.85797E-01 ( PROT SER 174 C ) 0.10725 ( PROT SER 174 O ) 0.10725 ( PROT GLN 175 N ) 0.10725 ( PROT GLN 175 H ) 0.85797E-01 ( PROT GLN 175 CA ) 0.10725 ( PROT GLN 175 CB ) 0.85797E-01 ( PROT GLN 175 CG ) 0.85797E-01 ( PROT GLN 175 CD ) 0.85797E-01 ( PROT GLN 175 OE1 ) 0.85797E-01 ( PROT GLN 175 NE2 ) 0.85797E-01 ( PROT GLN 175 HE21 ) 0.85797E-01 ( PROT GLN 175 HE22 ) 0.85797E-01 ( PROT GLN 175 C ) 0.10725 ( PROT GLN 175 O ) 0.10725 ( PROT VAL 176 N ) 0.10725 ( PROT VAL 176 H ) 0.85797E-01 ( PROT VAL 176 CA ) 0.10725 ( PROT VAL 176 CB ) 0.85797E-01 ( PROT VAL 176 CG1 ) 0.85797E-01 ( PROT VAL 176 CG2 ) 0.85797E-01 ( PROT VAL 176 C ) 0.10725 ( PROT VAL 176 O ) 0.10725 ( PROT GLU 177 N ) 0.10725 ( PROT GLU 177 H ) 0.85797E-01 ( PROT GLU 177 CA ) 0.10725 ( PROT GLU 177 CB ) 0.85797E-01 ( PROT GLU 177 CG ) 0.85797E-01 ( PROT GLU 177 CD ) 0.85797E-01 ( PROT GLU 177 OE1 ) 0.85797E-01 ( PROT GLU 177 OE2 ) 0.85797E-01 ( PROT GLU 177 C ) 0.10725 ( PROT GLU 177 O ) 0.10725 ( PROT SER 178 N ) 0.10725 ( PROT SER 178 H ) 0.85797E-01 ( PROT SER 178 CA ) 0.10725 ( PROT SER 178 CB ) 0.85797E-01 ( PROT SER 178 OG ) 0.85797E-01 ( PROT SER 178 HG ) 0.85797E-01 ( PROT SER 178 C ) 0.10725 ( PROT SER 178 O ) 0.10725 ( PROT GLY 179 N ) 0.10725 ( PROT GLY 179 H ) 0.85797E-01 ( PROT GLY 179 CA ) 0.10725 ( PROT GLY 179 C ) 0.10725 ( PROT GLY 179 O ) 0.10725 ( PROT SER 180 N ) 0.10725 ( PROT SER 180 H ) 0.85797E-01 ( PROT SER 180 CA ) 0.10725 ( PROT SER 180 CB ) 0.85797E-01 ( PROT SER 180 OG ) 0.85797E-01 ( PROT SER 180 HG ) 0.85797E-01 ( PROT SER 180 C ) 0.10725 ( PROT SER 180 O ) 0.10725 ( PROT LEU 181 N ) 0.10725 ( PROT LEU 181 H ) 0.85797E-01 ( PROT LEU 181 CA ) 0.10725 ( PROT LEU 181 CB ) 0.85797E-01 ( PROT LEU 181 CG ) 0.85797E-01 ( PROT LEU 181 CD1 ) 0.85797E-01 ( PROT LEU 181 CD2 ) 0.85797E-01 ( PROT LEU 181 C ) 0.10725 ( PROT LEU 181 O ) 0.10725 ( PROT GLU 182 N ) 0.10725 ( PROT GLU 182 H ) 0.85797E-01 ( PROT GLU 182 CA ) 0.10725 ( PROT GLU 182 CB ) 0.85797E-01 ( PROT GLU 182 CG ) 0.85797E-01 ( PROT GLU 182 CD ) 0.85797E-01 ( PROT GLU 182 OE1 ) 0.85797E-01 ( PROT GLU 182 OE2 ) 0.85797E-01 ( PROT GLU 182 C ) 0.10725 ( PROT GLU 182 O ) 0.10725 ( PROT ASP 183 N ) 0.10725 ( PROT ASP 183 H ) 0.85797E-01 ( PROT ASP 183 CA ) 0.10725 ( PROT ASP 183 CB ) 0.85797E-01 ( PROT ASP 183 CG ) 0.85797E-01 ( PROT ASP 183 OD1 ) 0.85797E-01 ( PROT ASP 183 OD2 ) 0.85797E-01 ( PROT ASP 183 C ) 0.10725 ( PROT ASP 183 O ) 0.10725 ( PROT ASP 184 N ) 0.10725 ( PROT ASP 184 H ) 0.85797E-01 ( PROT ASP 184 CA ) 0.10725 ( PROT ASP 184 CB ) 0.85797E-01 ( PROT ASP 184 CG ) 0.85797E-01 ( PROT ASP 184 OD1 ) 0.85797E-01 ( PROT ASP 184 OD2 ) 0.85797E-01 ( PROT ASP 184 C ) 0.10725 ( PROT ASP 184 O ) 0.10725 ( PROT TRP 185 N ) 0.10725 ( PROT TRP 185 H ) 0.85797E-01 ( PROT TRP 185 CA ) 0.10725 ( PROT TRP 185 CB ) 0.85797E-01 ( PROT TRP 185 CG ) 0.85797E-01 ( PROT TRP 185 CD2 ) 0.85797E-01 ( PROT TRP 185 CE2 ) 0.85797E-01 ( PROT TRP 185 CE3 ) 0.85797E-01 ( PROT TRP 185 CD1 ) 0.85797E-01 ( PROT TRP 185 NE1 ) 0.85797E-01 ( PROT TRP 185 HE1 ) 0.85797E-01 ( PROT TRP 185 CZ2 ) 0.85797E-01 ( PROT TRP 185 CZ3 ) 0.85797E-01 ( PROT TRP 185 CH2 ) 0.85797E-01 ( PROT TRP 185 C ) 0.10725 ( PROT TRP 185 O ) 0.10725 ( PROT ASP 186 N ) 0.10725 ( PROT ASP 186 H ) 0.85797E-01 ( PROT ASP 186 CA ) 0.10725 ( PROT ASP 186 CB ) 0.85797E-01 ( PROT ASP 186 CG ) 0.85797E-01 ( PROT ASP 186 OD1 ) 0.85797E-01 ( PROT ASP 186 OD2 ) 0.85797E-01 ( PROT ASP 186 C ) 0.10725 ( PROT ASP 186 O ) 0.10725 ( PROT PHE 187 N ) 0.10725 ( PROT PHE 187 H ) 0.85797E-01 ( PROT PHE 187 CA ) 0.10725 ( PROT PHE 187 CB ) 0.85797E-01 ( PROT PHE 187 CG ) 0.85797E-01 ( PROT PHE 187 CD1 ) 0.85797E-01 ( PROT PHE 187 CD2 ) 0.85797E-01 ( PROT PHE 187 CE1 ) 0.85797E-01 ( PROT PHE 187 CE2 ) 0.85797E-01 ( PROT PHE 187 CZ ) 0.85797E-01 ( PROT PHE 187 C ) 0.10725 ( PROT PHE 187 O ) 0.10725 ( PROT PRO 188 N ) 0.10725 ( PROT PRO 188 CD ) 0.85797E-01 ( PROT PRO 188 CA ) 0.10725 ( PROT PRO 188 CB ) 0.85797E-01 ( PROT PRO 188 CG ) 0.85797E-01 ( PROT PRO 188 C ) 0.10725 ( PROT PRO 188 O ) 0.10725 ( PROT SER 189 N ) 0.10725 ( PROT SER 189 H ) 0.85797E-01 ( PROT SER 189 CA ) 0.10725 ( PROT SER 189 CB ) 0.85797E-01 ( PROT SER 189 OG ) 0.85797E-01 ( PROT SER 189 HG ) 0.85797E-01 ( PROT SER 189 C ) 0.10725 ( PROT SER 189 O ) 0.10725 ( PROT ILE 190 N ) 0.10725 ( PROT ILE 190 H ) 0.85797E-01 ( PROT ILE 190 CA ) 0.10725 ( PROT ILE 190 CB ) 0.85797E-01 ( PROT ILE 190 CG2 ) 0.85797E-01 ( PROT ILE 190 CG1 ) 0.85797E-01 ( PROT ILE 190 CD ) 0.85797E-01 ( PROT ILE 190 C ) 0.10725 ( PROT ILE 190 O ) 0.10725 ( PROT TYR 191 N ) 0.10725 ( PROT TYR 191 H ) 0.85797E-01 ( PROT TYR 191 CA ) 0.10725 ( PROT TYR 191 CB ) 0.85797E-01 ( PROT TYR 191 CG ) 0.85797E-01 ( PROT TYR 191 CD1 ) 0.85797E-01 ( PROT TYR 191 CE1 ) 0.85797E-01 ( PROT TYR 191 CD2 ) 0.85797E-01 ( PROT TYR 191 CE2 ) 0.85797E-01 ( PROT TYR 191 CZ ) 0.85797E-01 ( PROT TYR 191 OH ) 0.85797E-01 ( PROT TYR 191 HH ) 0.85797E-01 ( PROT TYR 191 C ) 0.10725 ( PROT TYR 191 O ) 0.10725 ( PROT ALA 192 N ) 0.10725 ( PROT ALA 192 H ) 0.85797E-01 ( PROT ALA 192 CA ) 0.10725 ( PROT ALA 192 CB ) 0.85797E-01 ( PROT ALA 192 C ) 0.10725 ( PROT ALA 192 O ) 0.10725 ( PROT TYR 193 N ) 0.10725 ( PROT TYR 193 H ) 0.85797E-01 ( PROT TYR 193 CA ) 0.10725 ( PROT TYR 193 CB ) 0.85797E-01 ( PROT TYR 193 CG ) 0.85797E-01 ( PROT TYR 193 CD1 ) 0.85797E-01 ( PROT TYR 193 CE1 ) 0.85797E-01 ( PROT TYR 193 CD2 ) 0.85797E-01 ( PROT TYR 193 CE2 ) 0.85797E-01 ( PROT TYR 193 CZ ) 0.85797E-01 ( PROT TYR 193 OH ) 0.85797E-01 ( PROT TYR 193 HH ) 0.85797E-01 ( PROT TYR 193 C ) 0.10725 ( PROT TYR 193 O ) 0.10725 ( PROT ASP 194 N ) 0.10725 ( PROT ASP 194 H ) 0.85797E-01 ( PROT ASP 194 CA ) 0.10725 ( PROT ASP 194 CB ) 0.85797E-01 ( PROT ASP 194 CG ) 0.85797E-01 ( PROT ASP 194 OD1 ) 0.85797E-01 ( PROT ASP 194 OD2 ) 0.85797E-01 ( PROT ASP 194 C ) 0.10725 ( PROT ASP 194 O ) 0.10725 ( PROT ASN 195 N ) 0.10725 ( PROT ASN 195 H ) 0.85797E-01 ( PROT ASN 195 CA ) 0.10725 ( PROT ASN 195 CB ) 0.85797E-01 ( PROT ASN 195 CG ) 0.85797E-01 ( PROT ASN 195 OD1 ) 0.85797E-01 ( PROT ASN 195 ND2 ) 0.85797E-01 ( PROT ASN 195 HD21 ) 0.85797E-01 ( PROT ASN 195 HD22 ) 0.85797E-01 ( PROT ASN 195 C ) 0.10725 ( PROT ASN 195 O ) 0.10725 ( PROT PHE 196 N ) 0.10725 ( PROT PHE 196 H ) 0.85797E-01 ( PROT PHE 196 CA ) 0.10725 ( PROT PHE 196 CB ) 0.85797E-01 ( PROT PHE 196 CG ) 0.85797E-01 ( PROT PHE 196 CD1 ) 0.85797E-01 ( PROT PHE 196 CD2 ) 0.85797E-01 ( PROT PHE 196 CE1 ) 0.85797E-01 ( PROT PHE 196 CE2 ) 0.85797E-01 ( PROT PHE 196 CZ ) 0.85797E-01 ( PROT PHE 196 C ) 0.10725 ( PROT PHE 196 O ) 0.10725 ( PROT GLY 197 N ) 0.10725 ( PROT GLY 197 H ) 0.85797E-01 ( PROT GLY 197 CA ) 0.10725 ( PROT GLY 197 C ) 0.10725 ( PROT GLY 197 O ) 0.10725 ( PROT VAL 198 N ) 0.10725 ( PROT VAL 198 H ) 0.85797E-01 ( PROT VAL 198 CA ) 0.10725 ( PROT VAL 198 CB ) 0.85797E-01 ( PROT VAL 198 CG1 ) 0.85797E-01 ( PROT VAL 198 CG2 ) 0.85797E-01 ( PROT VAL 198 C ) 0.10725 ( PROT VAL 198 O ) 0.10725 ( PROT LEU 199 N ) 0.10725 ( PROT LEU 199 H ) 0.85797E-01 ( PROT LEU 199 CA ) 0.10725 ( PROT LEU 199 CB ) 0.85797E-01 ( PROT LEU 199 CG ) 0.85797E-01 ( PROT LEU 199 CD1 ) 0.85797E-01 ( PROT LEU 199 CD2 ) 0.85797E-01 ( PROT LEU 199 C ) 0.10725 ( PROT LEU 199 O ) 0.10725 ( PROT GLY 200 N ) 0.10725 ( PROT GLY 200 H ) 0.85797E-01 ( PROT GLY 200 CA ) 0.10725 ( PROT GLY 200 C ) 0.10725 ( PROT GLY 200 O ) 0.10725 ( PROT LEU 201 N ) 0.10725 ( PROT LEU 201 H ) 0.85797E-01 ( PROT LEU 201 CA ) 0.10725 ( PROT LEU 201 CB ) 0.85797E-01 ( PROT LEU 201 CG ) 0.85797E-01 ( PROT LEU 201 CD1 ) 0.85797E-01 ( PROT LEU 201 CD2 ) 0.85797E-01 ( PROT LEU 201 C ) 0.10725 ( PROT LEU 201 O ) 0.10725 ( PROT ASP 202 N ) 0.10725 ( PROT ASP 202 H ) 0.85797E-01 ( PROT ASP 202 CA ) 0.10725 ( PROT ASP 202 CB ) 0.85797E-01 ( PROT ASP 202 CG ) 0.85797E-01 ( PROT ASP 202 OD1 ) 0.85797E-01 ( PROT ASP 202 OD2 ) 0.85797E-01 ( PROT ASP 202 C ) 0.10725 ( PROT ASP 202 O ) 0.10725 ( PROT LEU 203 N ) 0.10725 ( PROT LEU 203 H ) 0.85797E-01 ( PROT LEU 203 CA ) 0.10725 ( PROT LEU 203 CB ) 0.85797E-01 ( PROT LEU 203 CG ) 0.85797E-01 ( PROT LEU 203 CD1 ) 0.85797E-01 ( PROT LEU 203 CD2 ) 0.85797E-01 ( PROT LEU 203 C ) 0.10725 ( PROT LEU 203 O ) 0.10725 ( PROT TRP 204 N ) 0.10725 ( PROT TRP 204 H ) 0.85797E-01 ( PROT TRP 204 CA ) 0.10725 ( PROT TRP 204 CB ) 0.85797E-01 ( PROT TRP 204 CG ) 0.85797E-01 ( PROT TRP 204 CD2 ) 0.85797E-01 ( PROT TRP 204 CE2 ) 0.85797E-01 ( PROT TRP 204 CE3 ) 0.85797E-01 ( PROT TRP 204 CD1 ) 0.85797E-01 ( PROT TRP 204 NE1 ) 0.85797E-01 ( PROT TRP 204 HE1 ) 0.85797E-01 ( PROT TRP 204 CZ2 ) 0.85797E-01 ( PROT TRP 204 CZ3 ) 0.85797E-01 ( PROT TRP 204 CH2 ) 0.85797E-01 ( PROT TRP 204 C ) 0.10725 ( PROT TRP 204 O ) 0.10725 ( PROT GLN 205 N ) 0.10725 ( PROT GLN 205 H ) 0.85797E-01 ( PROT GLN 205 CA ) 0.10725 ( PROT GLN 205 CB ) 0.85797E-01 ( PROT GLN 205 CG ) 0.85797E-01 ( PROT GLN 205 CD ) 0.85797E-01 ( PROT GLN 205 OE1 ) 0.85797E-01 ( PROT GLN 205 NE2 ) 0.85797E-01 ( PROT GLN 205 HE21 ) 0.85797E-01 ( PROT GLN 205 HE22 ) 0.85797E-01 ( PROT GLN 205 C ) 0.10725 ( PROT GLN 205 O ) 0.10725 ( PROT VAL 206 N ) 0.10725 ( PROT VAL 206 H ) 0.85797E-01 ( PROT VAL 206 CA ) 0.10725 ( PROT VAL 206 CB ) 0.85797E-01 ( PROT VAL 206 CG1 ) 0.85797E-01 ( PROT VAL 206 CG2 ) 0.85797E-01 ( PROT VAL 206 C ) 0.10725 ( PROT VAL 206 O ) 0.10725 ( PROT LYS 207 N ) 0.10725 ( PROT LYS 207 H ) 0.85797E-01 ( PROT LYS 207 CA ) 0.10725 ( PROT LYS 207 CB ) 0.85797E-01 ( PROT LYS 207 CG ) 0.85797E-01 ( PROT LYS 207 CD ) 0.85797E-01 ( PROT LYS 207 CE ) 0.85797E-01 ( PROT LYS 207 NZ ) 0.85797E-01 ( PROT LYS 207 HZ1 ) 0.85797E-01 ( PROT LYS 207 HZ2 ) 0.85797E-01 ( PROT LYS 207 HZ3 ) 0.85797E-01 ( PROT LYS 207 C ) 0.10725 ( PROT LYS 207 O ) 0.10725 ( PROT SER 208 N ) 0.10725 ( PROT SER 208 H ) 0.85797E-01 ( PROT SER 208 CA ) 0.10725 ( PROT SER 208 CB ) 0.85797E-01 ( PROT SER 208 OG ) 0.85797E-01 ( PROT SER 208 HG ) 0.85797E-01 ( PROT SER 208 C ) 0.10725 ( PROT SER 208 O ) 0.10725 ( PROT GLY 209 N ) 0.10725 ( PROT GLY 209 H ) 0.85797E-01 ( PROT GLY 209 CA ) 0.10725 ( PROT GLY 209 C ) 0.10725 ( PROT GLY 209 O ) 0.10725 ( PROT THR 210 N ) 0.10725 ( PROT THR 210 H ) 0.85797E-01 ( PROT THR 210 CA ) 0.10725 ( PROT THR 210 CB ) 0.85797E-01 ( PROT THR 210 OG1 ) 0.85797E-01 ( PROT THR 210 HG1 ) 0.85797E-01 ( PROT THR 210 CG2 ) 0.85797E-01 ( PROT THR 210 C ) 0.10725 ( PROT THR 210 O ) 0.10725 ( PROT ILE 211 N ) 0.10725 ( PROT ILE 211 H ) 0.85797E-01 ( PROT ILE 211 CA ) 0.10725 ( PROT ILE 211 CB ) 0.85797E-01 ( PROT ILE 211 CG2 ) 0.85797E-01 ( PROT ILE 211 CG1 ) 0.85797E-01 ( PROT ILE 211 CD ) 0.85797E-01 ( PROT ILE 211 C ) 0.10725 ( PROT ILE 211 O ) 0.10725 ( PROT PHE 212 N ) 0.10725 ( PROT PHE 212 H ) 0.85797E-01 ( PROT PHE 212 CA ) 0.10725 ( PROT PHE 212 CB ) 0.85797E-01 ( PROT PHE 212 CG ) 0.85797E-01 ( PROT PHE 212 CD1 ) 0.85797E-01 ( PROT PHE 212 CD2 ) 0.85797E-01 ( PROT PHE 212 CE1 ) 0.85797E-01 ( PROT PHE 212 CE2 ) 0.85797E-01 ( PROT PHE 212 CZ ) 0.85797E-01 ( PROT PHE 212 C ) 0.10725 ( PROT PHE 212 O ) 0.10725 ( PROT ASP 213 N ) 0.10725 ( PROT ASP 213 H ) 0.85797E-01 ( PROT ASP 213 CA ) 0.10725 ( PROT ASP 213 CB ) 0.85797E-01 ( PROT ASP 213 CG ) 0.85797E-01 ( PROT ASP 213 OD1 ) 0.85797E-01 ( PROT ASP 213 OD2 ) 0.85797E-01 ( PROT ASP 213 C ) 0.10725 ( PROT ASP 213 O ) 0.10725 ( PROT ASN 214 N ) 0.10725 ( PROT ASN 214 H ) 0.85797E-01 ( PROT ASN 214 CA ) 0.10725 ( PROT ASN 214 CB ) 0.85797E-01 ( PROT ASN 214 CG ) 0.85797E-01 ( PROT ASN 214 OD1 ) 0.85797E-01 ( PROT ASN 214 ND2 ) 0.85797E-01 ( PROT ASN 214 HD21 ) 0.85797E-01 ( PROT ASN 214 HD22 ) 0.85797E-01 ( PROT ASN 214 C ) 0.10725 ( PROT ASN 214 O ) 0.10725 ( PROT PHE 215 N ) 0.10725 ( PROT PHE 215 H ) 0.85797E-01 ( PROT PHE 215 CA ) 0.10725 ( PROT PHE 215 CB ) 0.85797E-01 ( PROT PHE 215 CG ) 0.85797E-01 ( PROT PHE 215 CD1 ) 0.85797E-01 ( PROT PHE 215 CD2 ) 0.85797E-01 ( PROT PHE 215 CE1 ) 0.85797E-01 ( PROT PHE 215 CE2 ) 0.85797E-01 ( PROT PHE 215 CZ ) 0.85797E-01 ( PROT PHE 215 C ) 0.10725 ( PROT PHE 215 O ) 0.10725 ( PROT LEU 216 N ) 0.10725 ( PROT LEU 216 H ) 0.85797E-01 ( PROT LEU 216 CA ) 0.10725 ( PROT LEU 216 CB ) 0.85797E-01 ( PROT LEU 216 CG ) 0.85797E-01 ( PROT LEU 216 CD1 ) 0.85797E-01 ( PROT LEU 216 CD2 ) 0.85797E-01 ( PROT LEU 216 C ) 0.10725 ( PROT LEU 216 O ) 0.10725 ( PROT ILE 217 N ) 0.10725 ( PROT ILE 217 H ) 0.85797E-01 ( PROT ILE 217 CA ) 0.10725 ( PROT ILE 217 CB ) 0.85797E-01 ( PROT ILE 217 CG2 ) 0.85797E-01 ( PROT ILE 217 CG1 ) 0.85797E-01 ( PROT ILE 217 CD ) 0.85797E-01 ( PROT ILE 217 C ) 0.10725 ( PROT ILE 217 O ) 0.10725 ( PROT THR 218 N ) 0.10725 ( PROT THR 218 H ) 0.85797E-01 ( PROT THR 218 CA ) 0.10725 ( PROT THR 218 CB ) 0.85797E-01 ( PROT THR 218 OG1 ) 0.85797E-01 ( PROT THR 218 HG1 ) 0.85797E-01 ( PROT THR 218 CG2 ) 0.85797E-01 ( PROT THR 218 C ) 0.10725 ( PROT THR 218 O ) 0.10725 ( PROT ASN 219 N ) 0.10725 ( PROT ASN 219 H ) 0.85797E-01 ( PROT ASN 219 CA ) 0.10725 ( PROT ASN 219 CB ) 0.85797E-01 ( PROT ASN 219 CG ) 0.85797E-01 ( PROT ASN 219 OD1 ) 0.85797E-01 ( PROT ASN 219 ND2 ) 0.85797E-01 ( PROT ASN 219 HD21 ) 0.85797E-01 ( PROT ASN 219 HD22 ) 0.85797E-01 ( PROT ASN 219 C ) 0.10725 ( PROT ASN 219 O ) 0.10725 ( PROT ASP 220 N ) 0.10725 ( PROT ASP 220 H ) 0.85797E-01 ( PROT ASP 220 CA ) 0.10725 ( PROT ASP 220 CB ) 0.85797E-01 ( PROT ASP 220 CG ) 0.85797E-01 ( PROT ASP 220 OD1 ) 0.85797E-01 ( PROT ASP 220 OD2 ) 0.85797E-01 ( PROT ASP 220 C ) 0.10725 ( PROT ASP 220 O ) 0.10725 ( PROT GLU 221 N ) 0.10725 ( PROT GLU 221 H ) 0.85797E-01 ( PROT GLU 221 CA ) 0.10725 ( PROT GLU 221 CB ) 0.85797E-01 ( PROT GLU 221 CG ) 0.85797E-01 ( PROT GLU 221 CD ) 0.85797E-01 ( PROT GLU 221 OE1 ) 0.85797E-01 ( PROT GLU 221 OE2 ) 0.85797E-01 ( PROT GLU 221 C ) 0.10725 ( PROT GLU 221 O ) 0.10725 ( PROT ALA 222 N ) 0.10725 ( PROT ALA 222 H ) 0.85797E-01 ( PROT ALA 222 CA ) 0.10725 ( PROT ALA 222 CB ) 0.85797E-01 ( PROT ALA 222 C ) 0.10725 ( PROT ALA 222 O ) 0.10725 ( PROT TYR 223 N ) 0.10725 ( PROT TYR 223 H ) 0.85797E-01 ( PROT TYR 223 CA ) 0.10725 ( PROT TYR 223 CB ) 0.85797E-01 ( PROT TYR 223 CG ) 0.85797E-01 ( PROT TYR 223 CD1 ) 0.85797E-01 ( PROT TYR 223 CE1 ) 0.85797E-01 ( PROT TYR 223 CD2 ) 0.85797E-01 ( PROT TYR 223 CE2 ) 0.85797E-01 ( PROT TYR 223 CZ ) 0.85797E-01 ( PROT TYR 223 OH ) 0.85797E-01 ( PROT TYR 223 HH ) 0.85797E-01 ( PROT TYR 223 C ) 0.10725 ( PROT TYR 223 O ) 0.10725 ( PROT ALA 224 N ) 0.10725 ( PROT ALA 224 H ) 0.85797E-01 ( PROT ALA 224 CA ) 0.10725 ( PROT ALA 224 CB ) 0.85797E-01 ( PROT ALA 224 C ) 0.10725 ( PROT ALA 224 O ) 0.10725 ( PROT GLU 225 N ) 0.10725 ( PROT GLU 225 H ) 0.85797E-01 ( PROT GLU 225 CA ) 0.10725 ( PROT GLU 225 CB ) 0.85797E-01 ( PROT GLU 225 CG ) 0.85797E-01 ( PROT GLU 225 CD ) 0.85797E-01 ( PROT GLU 225 OE1 ) 0.85797E-01 ( PROT GLU 225 OE2 ) 0.85797E-01 ( PROT GLU 225 C ) 0.10725 ( PROT GLU 225 O ) 0.10725 ( PROT GLU 226 N ) 0.10725 ( PROT GLU 226 H ) 0.85797E-01 ( PROT GLU 226 CA ) 0.10725 ( PROT GLU 226 CB ) 0.85797E-01 ( PROT GLU 226 CG ) 0.85797E-01 ( PROT GLU 226 CD ) 0.85797E-01 ( PROT GLU 226 OE1 ) 0.85797E-01 ( PROT GLU 226 OE2 ) 0.85797E-01 ( PROT GLU 226 C ) 0.10725 ( PROT GLU 226 O ) 0.10725 ( PROT PHE 227 N ) 0.10725 ( PROT PHE 227 H ) 0.85797E-01 ( PROT PHE 227 CA ) 0.10725 ( PROT PHE 227 CB ) 0.85797E-01 ( PROT PHE 227 CG ) 0.85797E-01 ( PROT PHE 227 CD1 ) 0.85797E-01 ( PROT PHE 227 CD2 ) 0.85797E-01 ( PROT PHE 227 CE1 ) 0.85797E-01 ( PROT PHE 227 CE2 ) 0.85797E-01 ( PROT PHE 227 CZ ) 0.85797E-01 ( PROT PHE 227 C ) 0.10725 ( PROT PHE 227 O ) 0.10725 ( PROT GLY 228 N ) 0.10725 ( PROT GLY 228 H ) 0.85797E-01 ( PROT GLY 228 CA ) 0.10725 ( PROT GLY 228 C ) 0.10725 ( PROT GLY 228 O ) 0.10725 ( PROT ASN 229 N ) 0.10725 ( PROT ASN 229 H ) 0.85797E-01 ( PROT ASN 229 CA ) 0.10725 ( PROT ASN 229 CB ) 0.85797E-01 ( PROT ASN 229 CG ) 0.85797E-01 ( PROT ASN 229 OD1 ) 0.85797E-01 ( PROT ASN 229 ND2 ) 0.85797E-01 ( PROT ASN 229 HD21 ) 0.85797E-01 ( PROT ASN 229 HD22 ) 0.85797E-01 ( PROT ASN 229 C ) 0.10725 ( PROT ASN 229 O ) 0.10725 ( PROT GLU 230 N ) 0.10725 ( PROT GLU 230 H ) 0.85797E-01 ( PROT GLU 230 CA ) 0.10725 ( PROT GLU 230 CB ) 0.85797E-01 ( PROT GLU 230 CG ) 0.85797E-01 ( PROT GLU 230 CD ) 0.85797E-01 ( PROT GLU 230 OE1 ) 0.85797E-01 ( PROT GLU 230 OE2 ) 0.85797E-01 ( PROT GLU 230 C ) 0.10725 ( PROT GLU 230 O ) 0.10725 ( PROT THR 231 N ) 0.10725 ( PROT THR 231 H ) 0.85797E-01 ( PROT THR 231 CA ) 0.10725 ( PROT THR 231 CB ) 0.85797E-01 ( PROT THR 231 OG1 ) 0.85797E-01 ( PROT THR 231 HG1 ) 0.85797E-01 ( PROT THR 231 CG2 ) 0.85797E-01 ( PROT THR 231 C ) 0.10725 ( PROT THR 231 O ) 0.10725 ( PROT TRP 232 N ) 0.10725 ( PROT TRP 232 H ) 0.85797E-01 ( PROT TRP 232 CA ) 0.10725 ( PROT TRP 232 CB ) 0.85797E-01 ( PROT TRP 232 CG ) 0.85797E-01 ( PROT TRP 232 CD2 ) 0.85797E-01 ( PROT TRP 232 CE2 ) 0.85797E-01 ( PROT TRP 232 CE3 ) 0.85797E-01 ( PROT TRP 232 CD1 ) 0.85797E-01 ( PROT TRP 232 NE1 ) 0.85797E-01 ( PROT TRP 232 HE1 ) 0.85797E-01 ( PROT TRP 232 CZ2 ) 0.85797E-01 ( PROT TRP 232 CZ3 ) 0.85797E-01 ( PROT TRP 232 CH2 ) 0.85797E-01 ( PROT TRP 232 C ) 0.10725 ( PROT TRP 232 O ) 0.10725 ( PROT GLY 233 N ) 0.10725 ( PROT GLY 233 H ) 0.85797E-01 ( PROT GLY 233 CA ) 0.10725 ( PROT GLY 233 C ) 0.10725 ( PROT GLY 233 O ) 0.10725 ( PROT VAL 234 N ) 0.10725 ( PROT VAL 234 H ) 0.85797E-01 ( PROT VAL 234 CA ) 0.10725 ( PROT VAL 234 CB ) 0.85797E-01 ( PROT VAL 234 CG1 ) 0.85797E-01 ( PROT VAL 234 CG2 ) 0.85797E-01 ( PROT VAL 234 C ) 0.10725 ( PROT VAL 234 O ) 0.10725 ( PROT THR 235 N ) 0.10725 ( PROT THR 235 H ) 0.85797E-01 ( PROT THR 235 CA ) 0.10725 ( PROT THR 235 CB ) 0.85797E-01 ( PROT THR 235 OG1 ) 0.85797E-01 ( PROT THR 235 HG1 ) 0.85797E-01 ( PROT THR 235 CG2 ) 0.85797E-01 ( PROT THR 235 C ) 0.10725 ( PROT THR 235 O ) 0.10725 ( PROT LYS 236 N ) 0.10725 ( PROT LYS 236 H ) 0.85797E-01 ( PROT LYS 236 CA ) 0.10725 ( PROT LYS 236 CB ) 0.85797E-01 ( PROT LYS 236 CG ) 0.85797E-01 ( PROT LYS 236 CD ) 0.85797E-01 ( PROT LYS 236 CE ) 0.85797E-01 ( PROT LYS 236 NZ ) 0.85797E-01 ( PROT LYS 236 HZ1 ) 0.85797E-01 ( PROT LYS 236 HZ2 ) 0.85797E-01 ( PROT LYS 236 HZ3 ) 0.85797E-01 ( PROT LYS 236 C ) 0.10725 ( PROT LYS 236 O ) 0.10725 ( PROT ALA 237 N ) 0.10725 ( PROT ALA 237 H ) 0.85797E-01 ( PROT ALA 237 CA ) 0.10725 ( PROT ALA 237 CB ) 0.85797E-01 ( PROT ALA 237 C ) 0.10725 ( PROT ALA 237 O ) 0.10725 ( PROT ALA 238 N ) 0.10725 ( PROT ALA 238 H ) 0.85797E-01 ( PROT ALA 238 CA ) 0.10725 ( PROT ALA 238 CB ) 0.85797E-01 ( PROT ALA 238 C ) 0.10725 ( PROT ALA 238 O ) 0.10725 ( PROT GLU 239 N ) 0.10725 ( PROT GLU 239 H ) 0.85797E-01 ( PROT GLU 239 CA ) 0.10725 ( PROT GLU 239 CB ) 0.85797E-01 ( PROT GLU 239 CG ) 0.85797E-01 ( PROT GLU 239 CD ) 0.85797E-01 ( PROT GLU 239 OE1 ) 0.85797E-01 ( PROT GLU 239 OE2 ) 0.85797E-01 ( PROT GLU 239 C ) 0.10725 ( PROT GLU 239 O ) 0.10725 ( PROT LYS 240 N ) 0.10725 ( PROT LYS 240 H ) 0.85797E-01 ( PROT LYS 240 CA ) 0.10725 ( PROT LYS 240 CB ) 0.85797E-01 ( PROT LYS 240 CG ) 0.85797E-01 ( PROT LYS 240 CD ) 0.85797E-01 ( PROT LYS 240 CE ) 0.85797E-01 ( PROT LYS 240 NZ ) 0.85797E-01 ( PROT LYS 240 HZ1 ) 0.85797E-01 ( PROT LYS 240 HZ2 ) 0.85797E-01 ( PROT LYS 240 HZ3 ) 0.85797E-01 ( PROT LYS 240 C ) 0.10725 ( PROT LYS 240 O ) 0.10725 ( PROT GLN 241 N ) 0.10725 ( PROT GLN 241 H ) 0.85797E-01 ( PROT GLN 241 CA ) 0.10725 ( PROT GLN 241 CB ) 0.85797E-01 ( PROT GLN 241 CG ) 0.85797E-01 ( PROT GLN 241 CD ) 0.85797E-01 ( PROT GLN 241 OE1 ) 0.85797E-01 ( PROT GLN 241 NE2 ) 0.85797E-01 ( PROT GLN 241 HE21 ) 0.85797E-01 ( PROT GLN 241 HE22 ) 0.85797E-01 ( PROT GLN 241 C ) 0.10725 ( PROT GLN 241 O ) 0.10725 ( PROT MET 242 N ) 0.10725 ( PROT MET 242 H ) 0.85797E-01 ( PROT MET 242 CA ) 0.10725 ( PROT MET 242 CB ) 0.85797E-01 ( PROT MET 242 CG ) 0.85797E-01 ( PROT MET 242 SD ) 0.85797E-01 ( PROT MET 242 CE ) 0.85797E-01 ( PROT MET 242 C ) 0.10725 ( PROT MET 242 O ) 0.10725 ( PROT LYS 243 N ) 0.10725 ( PROT LYS 243 H ) 0.85797E-01 ( PROT LYS 243 CA ) 0.10725 ( PROT LYS 243 CB ) 0.85797E-01 ( PROT LYS 243 CG ) 0.85797E-01 ( PROT LYS 243 CD ) 0.85797E-01 ( PROT LYS 243 CE ) 0.85797E-01 ( PROT LYS 243 NZ ) 0.85797E-01 ( PROT LYS 243 HZ1 ) 0.85797E-01 ( PROT LYS 243 HZ2 ) 0.85797E-01 ( PROT LYS 243 HZ3 ) 0.85797E-01 ( PROT LYS 243 C ) 0.10725 ( PROT LYS 243 O ) 0.10725 ( PROT ASP 244 N ) 0.10725 ( PROT ASP 244 H ) 0.85797E-01 ( PROT ASP 244 CA ) 0.10725 ( PROT ASP 244 CB ) 0.85797E-01 ( PROT ASP 244 CG ) 0.85797E-01 ( PROT ASP 244 OD1 ) 0.85797E-01 ( PROT ASP 244 OD2 ) 0.85797E-01 ( PROT ASP 244 C ) 0.10725 ( PROT ASP 244 O ) 0.10725 ( PROT LYS 245 N ) 0.10725 ( PROT LYS 245 H ) 0.85797E-01 ( PROT LYS 245 CA ) 0.10725 ( PROT LYS 245 CB ) 0.85797E-01 ( PROT LYS 245 CG ) 0.85797E-01 ( PROT LYS 245 CD ) 0.85797E-01 ( PROT LYS 245 CE ) 0.85797E-01 ( PROT LYS 245 NZ ) 0.85797E-01 ( PROT LYS 245 HZ1 ) 0.85797E-01 ( PROT LYS 245 HZ2 ) 0.85797E-01 ( PROT LYS 245 HZ3 ) 0.85797E-01 ( PROT LYS 245 C ) 0.10725 ( PROT LYS 245 O ) 0.10725 ( PROT GLN 246 N ) 0.10725 ( PROT GLN 246 H ) 0.85797E-01 ( PROT GLN 246 CA ) 0.10725 ( PROT GLN 246 CB ) 0.85797E-01 ( PROT GLN 246 CG ) 0.85797E-01 ( PROT GLN 246 CD ) 0.85797E-01 ( PROT GLN 246 OE1 ) 0.85797E-01 ( PROT GLN 246 NE2 ) 0.85797E-01 ( PROT GLN 246 HE21 ) 0.85797E-01 ( PROT GLN 246 HE22 ) 0.85797E-01 ( PROT GLN 246 C ) 0.10725 ( PROT GLN 246 O ) 0.10725 ( PROT ASP 247 N ) 0.10725 ( PROT ASP 247 H ) 0.85797E-01 ( PROT ASP 247 CA ) 0.10725 ( PROT ASP 247 CB ) 0.85797E-01 ( PROT ASP 247 CG ) 0.85797E-01 ( PROT ASP 247 OD1 ) 0.85797E-01 ( PROT ASP 247 OD2 ) 0.85797E-01 ( PROT ASP 247 C ) 0.10725 ( PROT ASP 247 O ) 0.10725 ( PROT GLU 248 N ) 0.10725 ( PROT GLU 248 H ) 0.85797E-01 ( PROT GLU 248 CA ) 0.10725 ( PROT GLU 248 CB ) 0.85797E-01 ( PROT GLU 248 CG ) 0.85797E-01 ( PROT GLU 248 CD ) 0.85797E-01 ( PROT GLU 248 OE1 ) 0.85797E-01 ( PROT GLU 248 OE2 ) 0.85797E-01 ( PROT GLU 248 C ) 0.10725 ( PROT GLU 248 O ) 0.10725 ( PROT GLU 249 N ) 0.10725 ( PROT GLU 249 H ) 0.85797E-01 ( PROT GLU 249 CA ) 0.10725 ( PROT GLU 249 CB ) 0.85797E-01 ( PROT GLU 249 CG ) 0.85797E-01 ( PROT GLU 249 CD ) 0.85797E-01 ( PROT GLU 249 OE1 ) 0.85797E-01 ( PROT GLU 249 OE2 ) 0.85797E-01 ( PROT GLU 249 C ) 0.10725 ( PROT GLU 249 OT1 ) 0.85797E-01 ( PROT GLU 249 OT2 ) 0.85797E-01 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35978 35.19931 108.53899 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00020 -0.00029 0.00026 ROTATION MATRIX 1.000000 -0.000096 0.000002 0.000096 1.000000 0.000023 -0.000002 -0.000023 1.000000 VERY LITTLE ROTATION: NO AXIS FOUND TOTAL SQUARE DIFF IS 1392.6067 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.756404 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.7564" Parameter: A <- "0.7564" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41673 35.25721 108.70939 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00432 0.01744 0.00456 ROTATION MATRIX 0.999999 -0.000821 -0.001001 0.000820 1.000000 -0.000360 0.001002 0.000360 0.999999 AXIS OF ROTATION IS -0.267949 0.745319 -0.610494 ANGLE IS 0.08 TOTAL SQUARE DIFF IS 110.4949 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.666149 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.7564" RDCMND substituted energy or value "?RMS" to " 0.6661" Parameter: A <- "0.7564 0.6661" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *10800 0.7564 0.6661 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 200.51" Parameter: H <- "200.51" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3230.23762 200.50945 0.13460 ENER INTERN> 64.84115 326.81700 0.00000 254.52949 50.48745 ENER EXTERN> -2338.55456 -1588.35815 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3230.24" Parameter: B <- "-3230.24" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1588.36" Parameter: C <- "-1588.36" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2338.55" Parameter: C <- "-3926.91" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3926.91" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 64.84" Parameter: D <- "64.84" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 326.82" Parameter: D <- " 391.66" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 254.53" Parameter: D <- " 646.19" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 50.49" Parameter: D <- " 696.68" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 696.68" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 10800 ENER= -3230.24 GRMS= 0.13 ELEC= -1588.36 VDW= -2338.55 RDTITL> *EXTERNAL= -3926.91 INTERNAL= 696.68 USER= 0.00 HARM= 200.51 RDTITL> *BOND= 64.84 ANGL= 326.82 DIHE= 254.53 IMPR= 50.49 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "10800" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_10800.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_10800.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 10800 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 10800 ENER= -3230.24 GRMS= 0.13 ELEC= -1588.36 VDW= -2338.55 RDTITL> *EXTERNAL= -3926.91 INTERNAL= 696.68 USER= 0.00 HARM= 200.51 RDTITL> *BOND= 64.84 ANGL= 326.82 DIHE= 254.53 IMPR= 50.49 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "10800" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_10800.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_10800.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 10800 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 10800 ENER= -3230.24 GRMS= 0.13 ELEC= -1588.36 VDW= -2338.55 RDTITL> *EXTERNAL= -3926.91 INTERNAL= 696.68 USER= 0.00 HARM= 200.51 RDTITL> *BOND= 64.84 ANGL= 326.82 DIHE= 254.53 IMPR= 50.49 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 10800 0.7564 0.6661 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "10800" and "12000". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 508334 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509283 ATOM PAIRS WERE FOUND FOR ATOM LIST 37350 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3099.75652 -130.48110 0.06401 0.02000 MINI INTERN> 64.84115 326.81700 0.00000 254.52949 50.48745 MINI EXTERN> -2338.55456 -1588.35815 0.00000 0.00000 0.00000 MINI CONSTR> 130.48110 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -3057.80048 -41.95604 5.24755 0.00360 MINI INTERN> 100.26549 333.95125 0.00000 254.88412 51.88867 MINI EXTERN> -2339.51597 -1593.43430 0.00000 0.00000 0.00000 MINI CONSTR> 134.16025 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509377 ATOM PAIRS WERE FOUND FOR ATOM LIST 37359 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -3099.97916 42.17868 0.54967 0.00065 MINI INTERN> 65.39999 328.67159 0.00000 255.32858 51.30056 MINI EXTERN> -2340.39572 -1594.32008 0.00000 0.00000 0.00000 MINI CONSTR> 134.03592 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3100.77616 0.79700 0.25956 0.00028 MINI INTERN> 65.00558 327.98046 0.00000 255.47414 51.14566 MINI EXTERN> -2340.34814 -1594.03125 0.00000 0.00000 0.00000 MINI CONSTR> 133.99738 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509378 ATOM PAIRS WERE FOUND FOR ATOM LIST 37364 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -3100.98103 0.20487 0.17291 0.00012 MINI INTERN> 64.92248 327.80482 0.00000 255.43175 51.05559 MINI EXTERN> -2340.22345 -1593.96441 0.00000 0.00000 0.00000 MINI CONSTR> 133.99219 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3101.07963 0.09860 0.05625 0.00005 MINI INTERN> 64.78925 327.70142 0.00000 255.42352 51.00516 MINI EXTERN> -2340.14496 -1593.85230 0.00000 0.00000 0.00000 MINI CONSTR> 133.99828 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509386 ATOM PAIRS WERE FOUND FOR ATOM LIST 37368 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -3101.12777 0.04814 0.08957 0.00005 MINI INTERN> 64.75949 327.62200 0.00000 255.40404 50.96388 MINI EXTERN> -2340.08088 -1593.80548 0.00000 0.00000 0.00000 MINI CONSTR> 134.00918 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3101.17200 0.04422 0.06214 0.00006 MINI INTERN> 64.76004 327.55919 0.00000 255.38797 50.94016 MINI EXTERN> -2340.03760 -1593.80390 0.00000 0.00000 0.00000 MINI CONSTR> 134.02214 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509385 ATOM PAIRS WERE FOUND FOR ATOM LIST 37366 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -3101.19960 0.02760 0.10026 0.00006 MINI INTERN> 64.74052 327.52606 0.00000 255.36744 50.91729 MINI EXTERN> -2340.00047 -1593.78859 0.00000 0.00000 0.00000 MINI CONSTR> 134.03814 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3101.23024 0.03064 0.10741 0.00006 MINI INTERN> 64.73355 327.49666 0.00000 255.34757 50.89979 MINI EXTERN> -2339.97083 -1593.79407 0.00000 0.00000 0.00000 MINI CONSTR> 134.05710 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509400 ATOM PAIRS WERE FOUND FOR ATOM LIST 37365 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -3101.25581 0.02558 0.12674 0.00006 MINI INTERN> 64.72541 327.47836 0.00000 255.32681 50.88419 MINI EXTERN> -2339.94640 -1593.80333 0.00000 0.00000 0.00000 MINI CONSTR> 134.07915 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3101.28116 0.02535 0.11559 0.00006 MINI INTERN> 64.72747 327.46165 0.00000 255.31256 50.87674 MINI EXTERN> -2339.93265 -1593.82463 0.00000 0.00000 0.00000 MINI CONSTR> 134.09769 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509400 ATOM PAIRS WERE FOUND FOR ATOM LIST 37364 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -3101.30533 0.02417 0.11968 0.00007 MINI INTERN> 64.72539 327.45170 0.00000 255.29564 50.86749 MINI EXTERN> -2339.91945 -1593.84754 0.00000 0.00000 0.00000 MINI CONSTR> 134.12144 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3101.34326 0.03793 0.03672 0.00003 MINI INTERN> 64.77745 327.41272 0.00000 255.28699 50.87142 MINI EXTERN> -2339.91557 -1593.92148 0.00000 0.00000 0.00000 MINI CONSTR> 134.14521 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509400 ATOM PAIRS WERE FOUND FOR ATOM LIST 37364 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -3101.36266 0.01940 0.02886 0.00003 MINI INTERN> 64.77037 327.41131 0.00000 255.27454 50.86549 MINI EXTERN> -2339.90982 -1593.94135 0.00000 0.00000 0.00000 MINI CONSTR> 134.16681 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3101.38455 0.02189 0.02839 0.00003 MINI INTERN> 64.77150 327.40727 0.00000 255.26149 50.86093 MINI EXTERN> -2339.90589 -1593.97352 0.00000 0.00000 0.00000 MINI CONSTR> 134.19368 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509406 ATOM PAIRS WERE FOUND FOR ATOM LIST 37368 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -3101.40670 0.02215 0.05089 0.00003 MINI INTERN> 64.79178 327.39606 0.00000 255.24960 50.86010 MINI EXTERN> -2339.90534 -1594.02438 0.00000 0.00000 0.00000 MINI CONSTR> 134.22547 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3101.42637 0.01967 0.03596 0.00003 MINI INTERN> 64.78250 327.39953 0.00000 255.23927 50.85575 MINI EXTERN> -2339.90504 -1594.04968 0.00000 0.00000 0.00000 MINI CONSTR> 134.25130 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509412 ATOM PAIRS WERE FOUND FOR ATOM LIST 37368 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -3101.44620 0.01983 0.03579 0.00003 MINI INTERN> 64.78406 327.39895 0.00000 255.22972 50.85355 MINI EXTERN> -2339.90693 -1594.08624 0.00000 0.00000 0.00000 MINI CONSTR> 134.28068 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3101.46564 0.01944 0.03890 0.00004 MINI INTERN> 64.78813 327.39781 0.00000 255.22122 50.85230 MINI EXTERN> -2339.91041 -1594.12596 0.00000 0.00000 0.00000 MINI CONSTR> 134.31127 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509415 ATOM PAIRS WERE FOUND FOR ATOM LIST 37370 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -3101.48091 0.01527 0.06628 0.00004 MINI INTERN> 64.80862 327.38976 0.00000 255.21524 50.85448 MINI EXTERN> -2339.91589 -1594.17416 0.00000 0.00000 0.00000 MINI CONSTR> 134.34103 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -3101.49904 0.01813 0.06737 0.00004 MINI INTERN> 64.81102 327.38987 0.00000 255.20858 50.85391 MINI EXTERN> -2339.92122 -1594.21291 0.00000 0.00000 0.00000 MINI CONSTR> 134.37171 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509420 ATOM PAIRS WERE FOUND FOR ATOM LIST 37374 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -3101.51693 0.01789 0.07084 0.00004 MINI INTERN> 64.81522 327.38931 0.00000 255.20264 50.85404 MINI EXTERN> -2339.92761 -1594.25416 0.00000 0.00000 0.00000 MINI CONSTR> 134.40363 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -3101.53389 0.01696 0.07749 0.00004 MINI INTERN> 64.82159 327.38793 0.00000 255.19759 50.85486 MINI EXTERN> -2339.93484 -1594.29682 0.00000 0.00000 0.00000 MINI CONSTR> 134.43581 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509421 ATOM PAIRS WERE FOUND FOR ATOM LIST 37375 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -3101.54991 0.01602 0.07455 0.00004 MINI INTERN> 64.82006 327.39020 0.00000 255.19327 50.85416 MINI EXTERN> -2339.94135 -1594.33049 0.00000 0.00000 0.00000 MINI CONSTR> 134.46424 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -3101.56633 0.01642 0.07855 0.00004 MINI INTERN> 64.82428 327.38977 0.00000 255.18935 50.85501 MINI EXTERN> -2339.94936 -1594.37159 0.00000 0.00000 0.00000 MINI CONSTR> 134.49620 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509422 ATOM PAIRS WERE FOUND FOR ATOM LIST 37375 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -3101.58316 0.01682 0.08128 0.00005 MINI INTERN> 64.82776 327.38963 0.00000 255.18580 50.85602 MINI EXTERN> -2339.95798 -1594.41364 0.00000 0.00000 0.00000 MINI CONSTR> 134.52925 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -3101.60014 0.01698 0.08198 0.00005 MINI INTERN> 64.82954 327.39031 0.00000 255.18264 50.85686 MINI EXTERN> -2339.96693 -1594.45514 0.00000 0.00000 0.00000 MINI CONSTR> 134.56258 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509427 ATOM PAIRS WERE FOUND FOR ATOM LIST 37374 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -3101.62180 0.02166 0.02646 0.00002 MINI INTERN> 64.77137 327.42415 0.00000 255.17592 50.84306 MINI EXTERN> -2339.97170 -1594.45747 0.00000 0.00000 0.00000 MINI CONSTR> 134.59288 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -3101.62908 0.00728 0.09076 0.00005 MINI INTERN> 64.83689 327.38970 0.00000 255.17834 50.85904 MINI EXTERN> -2339.98442 -1594.53235 0.00000 0.00000 0.00000 MINI CONSTR> 134.62371 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509430 ATOM PAIRS WERE FOUND FOR ATOM LIST 37374 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -3101.64495 0.01587 0.09359 0.00005 MINI INTERN> 64.84014 327.38954 0.00000 255.17646 50.86064 MINI EXTERN> -2339.99425 -1594.57474 0.00000 0.00000 0.00000 MINI CONSTR> 134.65728 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -3101.66063 0.01568 0.09772 0.00006 MINI INTERN> 64.84439 327.38907 0.00000 255.17494 50.86265 MINI EXTERN> -2340.00454 -1594.61872 0.00000 0.00000 0.00000 MINI CONSTR> 134.69158 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509436 ATOM PAIRS WERE FOUND FOR ATOM LIST 37373 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -3101.68616 0.02552 0.03017 0.00002 MINI INTERN> 64.76743 327.43358 0.00000 255.16821 50.84347 MINI EXTERN> -2340.01015 -1594.61440 0.00000 0.00000 0.00000 MINI CONSTR> 134.72571 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -3101.69964 0.01348 0.02407 0.00002 MINI INTERN> 64.77455 327.43028 0.00000 255.16789 50.84626 MINI EXTERN> -2340.01903 -1594.65295 0.00000 0.00000 0.00000 MINI CONSTR> 134.75336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509432 ATOM PAIRS WERE FOUND FOR ATOM LIST 37378 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -3101.71534 0.01570 0.02380 0.00003 MINI INTERN> 64.77482 327.43148 0.00000 255.16704 50.84709 MINI EXTERN> -2340.02937 -1594.69335 0.00000 0.00000 0.00000 MINI CONSTR> 134.78695 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -3101.73138 0.01604 0.02375 0.00003 MINI INTERN> 64.77463 327.43287 0.00000 255.16638 50.84788 MINI EXTERN> -2340.04015 -1594.73463 0.00000 0.00000 0.00000 MINI CONSTR> 134.82164 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509435 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -3101.74747 0.01608 0.02409 0.00003 MINI INTERN> 64.77370 327.43459 0.00000 255.16588 50.84853 MINI EXTERN> -2340.05116 -1594.77583 0.00000 0.00000 0.00000 MINI CONSTR> 134.85682 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -3101.76333 0.01586 0.04599 0.00003 MINI INTERN> 64.75706 327.44491 0.00000 255.16422 50.84387 MINI EXTERN> -2340.06253 -1594.80686 0.00000 0.00000 0.00000 MINI CONSTR> 134.89599 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509442 ATOM PAIRS WERE FOUND FOR ATOM LIST 37377 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -3101.77852 0.01519 0.03045 0.00003 MINI INTERN> 64.76700 327.43999 0.00000 255.16510 50.84833 MINI EXTERN> -2340.07298 -1594.85252 0.00000 0.00000 0.00000 MINI CONSTR> 134.92657 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -3101.79411 0.01559 0.03001 0.00003 MINI INTERN> 64.76777 327.43987 0.00000 255.16532 50.84971 MINI EXTERN> -2340.08431 -1594.89390 0.00000 0.00000 0.00000 MINI CONSTR> 134.96142 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509449 ATOM PAIRS WERE FOUND FOR ATOM LIST 37377 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -3101.80994 0.01583 0.03076 0.00003 MINI INTERN> 64.76791 327.43983 0.00000 255.16567 50.85099 MINI EXTERN> -2340.09605 -1594.93560 0.00000 0.00000 0.00000 MINI CONSTR> 134.99731 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -3101.82563 0.01569 0.03393 0.00003 MINI INTERN> 64.76670 327.44018 0.00000 255.16606 50.85188 MINI EXTERN> -2340.10794 -1594.97608 0.00000 0.00000 0.00000 MINI CONSTR> 135.03357 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509452 ATOM PAIRS WERE FOUND FOR ATOM LIST 37377 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -3101.83823 0.01260 0.05804 0.00003 MINI INTERN> 64.75797 327.44163 0.00000 255.16575 50.84982 MINI EXTERN> -2340.11914 -1595.00281 0.00000 0.00000 0.00000 MINI CONSTR> 135.06854 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -3101.85330 0.01506 0.05816 0.00004 MINI INTERN> 64.75904 327.44074 0.00000 255.16664 50.85160 MINI EXTERN> -2340.13090 -1595.04371 0.00000 0.00000 0.00000 MINI CONSTR> 135.10330 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509451 ATOM PAIRS WERE FOUND FOR ATOM LIST 37375 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -3101.86863 0.01534 0.05946 0.00004 MINI INTERN> 64.75976 327.44002 0.00000 255.16770 50.85337 MINI EXTERN> -2340.14327 -1595.08553 0.00000 0.00000 0.00000 MINI CONSTR> 135.13931 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -3101.88398 0.01534 0.06236 0.00004 MINI INTERN> 64.75950 327.44030 0.00000 255.16888 50.85488 MINI EXTERN> -2340.15603 -1595.12765 0.00000 0.00000 0.00000 MINI CONSTR> 135.17615 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509459 ATOM PAIRS WERE FOUND FOR ATOM LIST 37376 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -3101.89872 0.01475 0.06812 0.00004 MINI INTERN> 64.75799 327.44150 0.00000 255.17008 50.85592 MINI EXTERN> -2340.16880 -1595.16836 0.00000 0.00000 0.00000 MINI CONSTR> 135.21295 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -3101.91243 0.01371 0.07488 0.00004 MINI INTERN> 64.75616 327.44276 0.00000 255.17122 50.85671 MINI EXTERN> -2340.18089 -1595.20648 0.00000 0.00000 0.00000 MINI CONSTR> 135.24809 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509462 ATOM PAIRS WERE FOUND FOR ATOM LIST 37378 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -3101.92592 0.01349 0.07027 0.00004 MINI INTERN> 64.75642 327.44379 0.00000 255.17236 50.85805 MINI EXTERN> -2340.19067 -1595.24405 0.00000 0.00000 0.00000 MINI CONSTR> 135.27818 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -3101.94053 0.01461 0.07290 0.00004 MINI INTERN> 64.75515 327.44586 0.00000 255.17384 50.85930 MINI EXTERN> -2340.20315 -1595.28568 0.00000 0.00000 0.00000 MINI CONSTR> 135.31415 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509466 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -3101.95540 0.01487 0.07411 0.00005 MINI INTERN> 64.75398 327.44836 0.00000 255.17540 50.86070 MINI EXTERN> -2340.21568 -1595.32850 0.00000 0.00000 0.00000 MINI CONSTR> 135.35034 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -3101.97470 0.01930 0.02348 0.00002 MINI INTERN> 64.77243 327.45246 0.00000 255.17771 50.86712 MINI EXTERN> -2340.22329 -1595.40354 0.00000 0.00000 0.00000 MINI CONSTR> 135.38241 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509469 ATOM PAIRS WERE FOUND FOR ATOM LIST 37376 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -3101.98161 0.00691 0.08126 0.00005 MINI INTERN> 64.75129 327.45143 0.00000 255.17824 50.86275 MINI EXTERN> -2340.23847 -1595.40366 0.00000 0.00000 0.00000 MINI CONSTR> 135.41681 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -3101.99573 0.01411 0.08330 0.00005 MINI INTERN> 64.74988 327.45411 0.00000 255.17988 50.86412 MINI EXTERN> -2340.25072 -1595.44507 0.00000 0.00000 0.00000 MINI CONSTR> 135.45207 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509472 ATOM PAIRS WERE FOUND FOR ATOM LIST 37377 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -3102.01003 0.01431 0.08604 0.00005 MINI INTERN> 64.74833 327.45725 0.00000 255.18159 50.86562 MINI EXTERN> -2340.26345 -1595.48772 0.00000 0.00000 0.00000 MINI CONSTR> 135.48835 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -3102.02416 0.01413 0.09007 0.00006 MINI INTERN> 64.74667 327.46044 0.00000 255.18332 50.86713 MINI EXTERN> -2340.27643 -1595.53036 0.00000 0.00000 0.00000 MINI CONSTR> 135.52507 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509474 ATOM PAIRS WERE FOUND FOR ATOM LIST 37377 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -3102.04728 0.02312 0.02824 0.00002 MINI INTERN> 64.77158 327.45724 0.00000 255.18613 50.87386 MINI EXTERN> -2340.28227 -1595.61370 0.00000 0.00000 0.00000 MINI CONSTR> 135.55989 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -3102.05928 0.01200 0.02197 0.00002 MINI INTERN> 64.76663 327.45878 0.00000 255.18746 50.87433 MINI EXTERN> -2340.29272 -1595.64227 0.00000 0.00000 0.00000 MINI CONSTR> 135.58851 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509479 ATOM PAIRS WERE FOUND FOR ATOM LIST 37376 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -3102.07340 0.01412 0.02184 0.00003 MINI INTERN> 64.76568 327.45990 0.00000 255.18929 50.87561 MINI EXTERN> -2340.30451 -1595.68276 0.00000 0.00000 0.00000 MINI CONSTR> 135.62338 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -3102.08770 0.01430 0.02199 0.00003 MINI INTERN> 64.76502 327.46098 0.00000 255.19121 50.87695 MINI EXTERN> -2340.31645 -1595.72428 0.00000 0.00000 0.00000 MINI CONSTR> 135.65886 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509483 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -3102.10240 0.01470 0.04004 0.00003 MINI INTERN> 64.77360 327.46052 0.00000 255.19377 50.87950 MINI EXTERN> -2340.32796 -1595.78062 0.00000 0.00000 0.00000 MINI CONSTR> 135.69878 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -3102.11579 0.01339 0.02806 0.00003 MINI INTERN> 64.76721 327.46238 0.00000 255.19531 50.88006 MINI EXTERN> -2340.33954 -1595.81095 0.00000 0.00000 0.00000 MINI CONSTR> 135.72974 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509489 ATOM PAIRS WERE FOUND FOR ATOM LIST 37378 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -3102.12798 0.01218 0.02210 0.00003 MINI INTERN> 64.76272 327.46411 0.00000 255.19685 50.88076 MINI EXTERN> -2340.35041 -1595.84133 0.00000 0.00000 0.00000 MINI CONSTR> 135.75934 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -3102.14099 0.01302 0.05030 0.00003 MINI INTERN> 64.77549 327.46283 0.00000 255.19964 50.88359 MINI EXTERN> -2340.36071 -1595.90004 0.00000 0.00000 0.00000 MINI CONSTR> 135.79819 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509496 ATOM PAIRS WERE FOUND FOR ATOM LIST 37378 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -3102.15550 0.01451 0.02913 0.00003 MINI INTERN> 64.76511 327.46535 0.00000 255.20115 50.88387 MINI EXTERN> -2340.37323 -1595.92735 0.00000 0.00000 0.00000 MINI CONSTR> 135.82959 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -3102.16917 0.01367 0.03499 0.00003 MINI INTERN> 64.76678 327.46587 0.00000 255.20341 50.88549 MINI EXTERN> -2340.38466 -1595.97130 0.00000 0.00000 0.00000 MINI CONSTR> 135.86524 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509495 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -3102.17965 0.01048 0.05469 0.00003 MINI INTERN> 64.77462 327.46532 0.00000 255.20569 50.88744 MINI EXTERN> -2340.39376 -1596.01615 0.00000 0.00000 0.00000 MINI CONSTR> 135.89718 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -3102.19303 0.01338 0.05649 0.00004 MINI INTERN> 64.77401 327.46628 0.00000 255.20788 50.88882 MINI EXTERN> -2340.40514 -1596.05664 0.00000 0.00000 0.00000 MINI CONSTR> 135.93175 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509505 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -3102.20622 0.01318 0.06029 0.00004 MINI INTERN> 64.77402 327.46717 0.00000 255.21016 50.89031 MINI EXTERN> -2340.41640 -1596.09813 0.00000 0.00000 0.00000 MINI CONSTR> 135.96665 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -3102.21868 0.01246 0.06622 0.00004 MINI INTERN> 64.77501 327.46795 0.00000 255.21244 50.89185 MINI EXTERN> -2340.42724 -1596.13945 0.00000 0.00000 0.00000 MINI CONSTR> 136.00077 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509513 ATOM PAIRS WERE FOUND FOR ATOM LIST 37379 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -3102.23069 0.01201 0.06298 0.00004 MINI INTERN> 64.77315 327.46901 0.00000 255.21425 50.89283 MINI EXTERN> -2340.43772 -1596.17240 0.00000 0.00000 0.00000 MINI CONSTR> 136.03018 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -3102.24335 0.01266 0.06628 0.00004 MINI INTERN> 64.77272 327.46990 0.00000 255.21651 50.89431 MINI EXTERN> -2340.44861 -1596.21214 0.00000 0.00000 0.00000 MINI CONSTR> 136.06396 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509517 ATOM PAIRS WERE FOUND FOR ATOM LIST 37380 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -3102.25641 0.01306 0.06882 0.00004 MINI INTERN> 64.77123 327.47099 0.00000 255.21884 50.89585 MINI EXTERN> -2340.45972 -1596.25217 0.00000 0.00000 0.00000 MINI CONSTR> 136.09857 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -3102.26975 0.01334 0.07006 0.00004 MINI INTERN> 64.76857 327.47234 0.00000 255.22116 50.89742 MINI EXTERN> -2340.47101 -1596.29169 0.00000 0.00000 0.00000 MINI CONSTR> 136.13347 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509522 ATOM PAIRS WERE FOUND FOR ATOM LIST 37383 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -3102.28728 0.01753 0.02157 0.00002 MINI INTERN> 64.74892 327.47777 0.00000 255.22186 50.89575 MINI EXTERN> -2340.49058 -1596.30590 0.00000 0.00000 0.00000 MINI CONSTR> 136.16490 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -3102.29354 0.00626 0.07595 0.00005 MINI INTERN> 64.76681 327.47439 0.00000 255.22553 50.90030 MINI EXTERN> -2340.49193 -1596.36628 0.00000 0.00000 0.00000 MINI CONSTR> 136.19765 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509517 ATOM PAIRS WERE FOUND FOR ATOM LIST 37385 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -3102.30603 0.01250 0.07785 0.00005 MINI INTERN> 64.76424 327.47582 0.00000 255.22777 50.90186 MINI EXTERN> -2340.50280 -1596.40388 0.00000 0.00000 0.00000 MINI CONSTR> 136.23097 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -3102.31865 0.01262 0.08049 0.00005 MINI INTERN> 64.76070 327.47763 0.00000 255.23007 50.90355 MINI EXTERN> -2340.51383 -1596.44188 0.00000 0.00000 0.00000 MINI CONSTR> 136.26510 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509519 ATOM PAIRS WERE FOUND FOR ATOM LIST 37386 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -3102.33103 0.01237 0.08444 0.00005 MINI INTERN> 64.75711 327.47964 0.00000 255.23239 50.90533 MINI EXTERN> -2340.52485 -1596.48006 0.00000 0.00000 0.00000 MINI CONSTR> 136.29942 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -3102.35143 0.02040 0.02709 0.00002 MINI INTERN> 64.74620 327.48278 0.00000 255.23307 50.90164 MINI EXTERN> -2340.54974 -1596.49776 0.00000 0.00000 0.00000 MINI CONSTR> 136.33239 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509524 ATOM PAIRS WERE FOUND FOR ATOM LIST 37386 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -3102.36216 0.01073 0.02046 0.00002 MINI INTERN> 64.74495 327.48331 0.00000 255.23510 50.90337 MINI EXTERN> -2340.55729 -1596.53089 0.00000 0.00000 0.00000 MINI CONSTR> 136.35928 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -3102.36578 0.00362 0.09319 0.00006 MINI INTERN> 64.75032 327.48465 0.00000 255.23897 50.90986 MINI EXTERN> -2340.55653 -1596.58830 0.00000 0.00000 0.00000 MINI CONSTR> 136.39525 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509526 ATOM PAIRS WERE FOUND FOR ATOM LIST 37385 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -3102.38789 0.02212 0.03446 0.00003 MINI INTERN> 64.74585 327.48540 0.00000 255.23972 50.90482 MINI EXTERN> -2340.58460 -1596.60845 0.00000 0.00000 0.00000 MINI CONSTR> 136.42937 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -3102.39859 0.01070 0.02031 0.00003 MINI INTERN> 64.74270 327.48610 0.00000 255.24176 50.90707 MINI EXTERN> -2340.59030 -1596.64064 0.00000 0.00000 0.00000 MINI CONSTR> 136.45471 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509532 ATOM PAIRS WERE FOUND FOR ATOM LIST 37382 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -3102.41226 0.01367 0.03848 0.00003 MINI INTERN> 64.74627 327.48671 0.00000 255.24430 50.90700 MINI EXTERN> -2340.60777 -1596.68319 0.00000 0.00000 0.00000 MINI CONSTR> 136.49441 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -3102.42444 0.01218 0.02716 0.00003 MINI INTERN> 64.74320 327.48774 0.00000 255.24654 50.90896 MINI EXTERN> -2340.61608 -1596.71872 0.00000 0.00000 0.00000 MINI CONSTR> 136.52391 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509533 ATOM PAIRS WERE FOUND FOR ATOM LIST 37386 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -3102.43686 0.01242 0.02751 0.00003 MINI INTERN> 64.74274 327.48855 0.00000 255.24889 50.91019 MINI EXTERN> -2340.62754 -1596.75645 0.00000 0.00000 0.00000 MINI CONSTR> 136.55676 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -3102.44924 0.01237 0.02991 0.00003 MINI INTERN> 64.74279 327.48929 0.00000 255.25125 50.91126 MINI EXTERN> -2340.63951 -1596.79427 0.00000 0.00000 0.00000 MINI CONSTR> 136.58995 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509535 ATOM PAIRS WERE FOUND FOR ATOM LIST 37386 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -3102.45930 0.01007 0.04977 0.00003 MINI INTERN> 64.74762 327.48931 0.00000 255.25338 50.91109 MINI EXTERN> -2340.65375 -1596.82905 0.00000 0.00000 0.00000 MINI CONSTR> 136.62209 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -3102.47148 0.01217 0.04931 0.00003 MINI INTERN> 64.74731 327.48984 0.00000 255.25573 50.91234 MINI EXTERN> -2340.66485 -1596.86606 0.00000 0.00000 0.00000 MINI CONSTR> 136.65421 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509541 ATOM PAIRS WERE FOUND FOR ATOM LIST 37385 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -3102.48462 0.01314 0.03389 0.00003 MINI INTERN> 64.74210 327.49148 0.00000 255.25808 50.91459 MINI EXTERN> -2340.67315 -1596.90235 0.00000 0.00000 0.00000 MINI CONSTR> 136.68464 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -3102.49366 0.00905 0.05378 0.00004 MINI INTERN> 64.74743 327.49120 0.00000 255.26011 50.91436 MINI EXTERN> -2340.68659 -1596.93491 0.00000 0.00000 0.00000 MINI CONSTR> 136.71475 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509542 ATOM PAIRS WERE FOUND FOR ATOM LIST 37385 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -3102.50562 0.01196 0.05839 0.00004 MINI INTERN> 64.74896 327.49127 0.00000 255.26258 50.91534 MINI EXTERN> -2340.69897 -1596.97318 0.00000 0.00000 0.00000 MINI CONSTR> 136.74837 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -3102.51671 0.01109 0.06475 0.00004 MINI INTERN> 64.75076 327.49155 0.00000 255.26494 50.91613 MINI EXTERN> -2340.71113 -1597.00960 0.00000 0.00000 0.00000 MINI CONSTR> 136.78064 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509545 ATOM PAIRS WERE FOUND FOR ATOM LIST 37386 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -3102.52754 0.01083 0.06095 0.00004 MINI INTERN> 64.74873 327.49249 0.00000 255.26695 50.91744 MINI EXTERN> -2340.72017 -1597.04089 0.00000 0.00000 0.00000 MINI CONSTR> 136.80791 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -3102.53924 0.01170 0.06357 0.00004 MINI INTERN> 64.74924 327.49298 0.00000 255.26938 50.91849 MINI EXTERN> -2340.73189 -1597.07775 0.00000 0.00000 0.00000 MINI CONSTR> 136.84032 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509548 ATOM PAIRS WERE FOUND FOR ATOM LIST 37388 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -3102.55119 0.01196 0.06505 0.00004 MINI INTERN> 64.74941 327.49343 0.00000 255.27184 50.91966 MINI EXTERN> -2340.74354 -1597.11500 0.00000 0.00000 0.00000 MINI CONSTR> 136.87300 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -3102.56690 0.01571 0.02026 0.00002 MINI INTERN> 64.72827 327.50044 0.00000 255.27422 50.92524 MINI EXTERN> -2340.74450 -1597.15213 0.00000 0.00000 0.00000 MINI CONSTR> 136.90156 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509556 ATOM PAIRS WERE FOUND FOR ATOM LIST 37389 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -3102.57264 0.00574 0.07102 0.00005 MINI INTERN> 64.75054 327.49433 0.00000 255.27635 50.92158 MINI EXTERN> -2340.76554 -1597.18323 0.00000 0.00000 0.00000 MINI CONSTR> 136.93334 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -3102.58397 0.01133 0.07277 0.00005 MINI INTERN> 64.75081 327.49469 0.00000 255.27874 50.92272 MINI EXTERN> -2340.77678 -1597.21881 0.00000 0.00000 0.00000 MINI CONSTR> 136.96466 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509559 ATOM PAIRS WERE FOUND FOR ATOM LIST 37389 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -3102.59549 0.01152 0.07512 0.00005 MINI INTERN> 64.75099 327.49541 0.00000 255.28124 50.92380 MINI EXTERN> -2340.78842 -1597.25539 0.00000 0.00000 0.00000 MINI CONSTR> 136.99688 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -3102.59549 0.01152 0.07512 0.00002 STPD INTERN> 64.75099 327.49541 0.00000 255.28124 50.92380 STPD EXTERN> -2340.78842 -1597.25539 0.00000 0.00000 0.00000 STPD CONSTR> 136.99688 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 509559 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 509560 ATOM PAIRS WERE FOUND FOR ATOM LIST 37389 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3102.59557 0.00008 0.06364 0.00000 MINI INTERN> 64.71670 327.50966 0.00000 255.28092 50.93209 MINI EXTERN> -2340.76908 -1597.25654 0.00000 0.00000 0.00000 MINI CONSTR> 136.99069 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -3104.59443 1.99886 0.14125 0.20893 MINI INTERN> 64.94711 327.81245 0.00000 256.34589 51.40920 MINI EXTERN> -2344.53716 -1607.83731 0.00000 0.00000 0.00000 MINI CONSTR> 147.26539 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -3104.71801 0.12358 0.06935 0.01999 MINI INTERN> 64.54263 328.26516 0.00000 256.43780 51.38277 MINI EXTERN> -2344.31830 -1608.97659 0.00000 0.00000 0.00000 MINI CONSTR> 147.94852 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3104.91562 0.19761 0.12449 0.06644 MINI INTERN> 64.48175 327.85577 0.00000 256.52105 51.31732 MINI EXTERN> -2344.23347 -1609.73959 0.00000 0.00000 0.00000 MINI CONSTR> 148.88156 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -3105.23098 0.31536 0.16191 0.10864 MINI INTERN> 64.06022 327.69438 0.00000 256.56370 51.31831 MINI EXTERN> -2345.05080 -1610.12190 0.00000 0.00000 0.00000 MINI CONSTR> 150.30511 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3105.68978 0.45880 0.15534 0.14078 MINI INTERN> 64.48322 327.70119 0.00000 256.57400 51.46997 MINI EXTERN> -2346.15705 -1612.13159 0.00000 0.00000 0.00000 MINI CONSTR> 152.37046 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -3106.06456 0.37477 0.15115 0.10165 MINI INTERN> 64.24205 328.12692 0.00000 256.82640 51.40756 MINI EXTERN> -2347.23656 -1613.49783 0.00000 0.00000 0.00000 MINI CONSTR> 154.06689 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3106.38383 0.31928 0.11202 0.10564 MINI INTERN> 64.46608 327.90852 0.00000 257.20897 51.52440 MINI EXTERN> -2348.51271 -1614.48931 0.00000 0.00000 0.00000 MINI CONSTR> 155.51021 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -3106.60922 0.22538 0.11025 0.07528 MINI INTERN> 64.27927 328.31863 0.00000 257.00143 51.59921 MINI EXTERN> -2349.06842 -1615.24378 0.00000 0.00000 0.00000 MINI CONSTR> 156.50444 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3106.83450 0.22528 0.10901 0.07533 MINI INTERN> 64.29510 328.30381 0.00000 256.78593 51.76989 MINI EXTERN> -2349.59790 -1615.86246 0.00000 0.00000 0.00000 MINI CONSTR> 157.47113 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -3107.06447 0.22997 0.10449 0.07362 MINI INTERN> 64.38335 328.13660 0.00000 256.94663 51.79967 MINI EXTERN> -2350.08181 -1616.68070 0.00000 0.00000 0.00000 MINI CONSTR> 158.43180 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3107.24623 0.18177 0.10795 0.06941 MINI INTERN> 64.30901 328.42613 0.00000 256.95709 51.93268 MINI EXTERN> -2350.68348 -1617.34258 0.00000 0.00000 0.00000 MINI CONSTR> 159.15492 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -3107.44611 0.19988 0.11440 0.07478 MINI INTERN> 64.51794 328.58548 0.00000 256.99206 51.86464 MINI EXTERN> -2351.48003 -1617.83128 0.00000 0.00000 0.00000 MINI CONSTR> 159.90509 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3107.67435 0.22824 0.10960 0.09416 MINI INTERN> 64.57254 328.82045 0.00000 256.89279 51.88492 MINI EXTERN> -2352.22701 -1618.34849 0.00000 0.00000 0.00000 MINI CONSTR> 160.73045 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -3107.88792 0.21357 0.11506 0.07878 MINI INTERN> 64.51353 328.96905 0.00000 256.73979 51.87970 MINI EXTERN> -2352.43453 -1619.03288 0.00000 0.00000 0.00000 MINI CONSTR> 161.47742 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3108.09100 0.20308 0.10594 0.08575 MINI INTERN> 64.38917 328.76710 0.00000 256.74984 51.82417 MINI EXTERN> -2352.93151 -1619.06386 0.00000 0.00000 0.00000 MINI CONSTR> 162.17410 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -3108.24378 0.15278 0.08620 0.06165 MINI INTERN> 64.32838 328.49597 0.00000 256.71782 51.92585 MINI EXTERN> -2353.17526 -1619.21353 0.00000 0.00000 0.00000 MINI CONSTR> 162.67699 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3108.35446 0.11068 0.08287 0.04437 MINI INTERN> 64.30177 328.11361 0.00000 256.80172 52.03086 MINI EXTERN> -2353.49306 -1619.09593 0.00000 0.00000 0.00000 MINI CONSTR> 162.98657 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -3108.46844 0.11398 0.08430 0.05760 MINI INTERN> 64.20812 328.10322 0.00000 257.04671 52.07688 MINI EXTERN> -2353.92068 -1619.21453 0.00000 0.00000 0.00000 MINI CONSTR> 163.23185 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3108.57386 0.10542 0.08601 0.04780 MINI INTERN> 64.30191 328.20642 0.00000 256.97678 52.17259 MINI EXTERN> -2354.19768 -1619.41936 0.00000 0.00000 0.00000 MINI CONSTR> 163.38547 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -3108.69343 0.11957 0.08298 0.06137 MINI INTERN> 64.26857 328.43378 0.00000 256.94419 52.11447 MINI EXTERN> -2354.37560 -1619.55330 0.00000 0.00000 0.00000 MINI CONSTR> 163.47446 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -3108.69343 0.11957 0.08298 0.02000 CONJ INTERN> 64.26857 328.43378 0.00000 256.94419 52.11447 CONJ EXTERN> -2354.37560 -1619.55330 0.00000 0.00000 0.00000 CONJ CONSTR> 163.47446 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "11400" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "600" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.55768E-01 ( PROT GLY 1 HT2 ) 0.55768E-01 ( PROT GLY 1 N ) 0.69710E-01 ( PROT GLY 1 HT3 ) 0.55768E-01 ( PROT GLY 1 CA ) 0.69710E-01 ( PROT GLY 1 C ) 0.69710E-01 ( PROT GLY 1 O ) 0.69710E-01 ( PROT SER 2 N ) 0.69710E-01 ( PROT SER 2 H ) 0.55768E-01 ( PROT SER 2 CA ) 0.69710E-01 ( PROT SER 2 CB ) 0.55768E-01 ( PROT SER 2 OG ) 0.55768E-01 ( PROT SER 2 HG ) 0.55768E-01 ( PROT SER 2 C ) 0.69710E-01 ( PROT SER 2 O ) 0.69710E-01 ( PROT GLU 3 N ) 0.69710E-01 ( PROT GLU 3 H ) 0.55768E-01 ( PROT GLU 3 CA ) 0.69710E-01 ( PROT GLU 3 CB ) 0.55768E-01 ( PROT GLU 3 CG ) 0.55768E-01 ( PROT GLU 3 CD ) 0.55768E-01 ( PROT GLU 3 OE1 ) 0.55768E-01 ( PROT GLU 3 OE2 ) 0.55768E-01 ( PROT GLU 3 C ) 0.69710E-01 ( PROT GLU 3 O ) 0.69710E-01 ( PROT PRO 4 N ) 0.69710E-01 ( PROT PRO 4 CD ) 0.55768E-01 ( PROT PRO 4 CA ) 0.69710E-01 ( PROT PRO 4 CB ) 0.55768E-01 ( PROT PRO 4 CG ) 0.55768E-01 ( PROT PRO 4 C ) 0.69710E-01 ( PROT PRO 4 O ) 0.69710E-01 ( PROT ALA 5 N ) 0.69710E-01 ( PROT ALA 5 H ) 0.55768E-01 ( PROT ALA 5 CA ) 0.69710E-01 ( PROT ALA 5 CB ) 0.55768E-01 ( PROT ALA 5 C ) 0.69710E-01 ( PROT ALA 5 O ) 0.69710E-01 ( PROT VAL 6 N ) 0.69710E-01 ( PROT VAL 6 H ) 0.55768E-01 ( PROT VAL 6 CA ) 0.69710E-01 ( PROT VAL 6 CB ) 0.55768E-01 ( PROT VAL 6 CG1 ) 0.55768E-01 ( PROT VAL 6 CG2 ) 0.55768E-01 ( PROT VAL 6 C ) 0.69710E-01 ( PROT VAL 6 O ) 0.69710E-01 ( PROT TYR 7 N ) 0.69710E-01 ( PROT TYR 7 H ) 0.55768E-01 ( PROT TYR 7 CA ) 0.69710E-01 ( PROT TYR 7 CB ) 0.55768E-01 ( PROT TYR 7 CG ) 0.55768E-01 ( PROT TYR 7 CD1 ) 0.55768E-01 ( PROT TYR 7 CE1 ) 0.55768E-01 ( PROT TYR 7 CD2 ) 0.55768E-01 ( PROT TYR 7 CE2 ) 0.55768E-01 ( PROT TYR 7 CZ ) 0.55768E-01 ( PROT TYR 7 OH ) 0.55768E-01 ( PROT TYR 7 HH ) 0.55768E-01 ( PROT TYR 7 C ) 0.69710E-01 ( PROT TYR 7 O ) 0.69710E-01 ( PROT PHE 8 N ) 0.69710E-01 ( PROT PHE 8 H ) 0.55768E-01 ( PROT PHE 8 CA ) 0.69710E-01 ( PROT PHE 8 CB ) 0.55768E-01 ( PROT PHE 8 CG ) 0.55768E-01 ( PROT PHE 8 CD1 ) 0.55768E-01 ( PROT PHE 8 CD2 ) 0.55768E-01 ( PROT PHE 8 CE1 ) 0.55768E-01 ( PROT PHE 8 CE2 ) 0.55768E-01 ( PROT PHE 8 CZ ) 0.55768E-01 ( PROT PHE 8 C ) 0.69710E-01 ( PROT PHE 8 O ) 0.69710E-01 ( PROT LYS 9 N ) 0.69710E-01 ( PROT LYS 9 H ) 0.55768E-01 ( PROT LYS 9 CA ) 0.69710E-01 ( PROT LYS 9 CB ) 0.55768E-01 ( PROT LYS 9 CG ) 0.55768E-01 ( PROT LYS 9 CD ) 0.55768E-01 ( PROT LYS 9 CE ) 0.55768E-01 ( PROT LYS 9 NZ ) 0.55768E-01 ( PROT LYS 9 HZ1 ) 0.55768E-01 ( PROT LYS 9 HZ2 ) 0.55768E-01 ( PROT LYS 9 HZ3 ) 0.55768E-01 ( PROT LYS 9 C ) 0.69710E-01 ( PROT LYS 9 O ) 0.69710E-01 ( PROT GLU 10 N ) 0.69710E-01 ( PROT GLU 10 H ) 0.55768E-01 ( PROT GLU 10 CA ) 0.69710E-01 ( PROT GLU 10 CB ) 0.55768E-01 ( PROT GLU 10 CG ) 0.55768E-01 ( PROT GLU 10 CD ) 0.55768E-01 ( PROT GLU 10 OE1 ) 0.55768E-01 ( PROT GLU 10 OE2 ) 0.55768E-01 ( PROT GLU 10 C ) 0.69710E-01 ( PROT GLU 10 O ) 0.69710E-01 ( PROT GLN 11 N ) 0.69710E-01 ( PROT GLN 11 H ) 0.55768E-01 ( PROT GLN 11 CA ) 0.69710E-01 ( PROT GLN 11 CB ) 0.55768E-01 ( PROT GLN 11 CG ) 0.55768E-01 ( PROT GLN 11 CD ) 0.55768E-01 ( PROT GLN 11 OE1 ) 0.55768E-01 ( PROT GLN 11 NE2 ) 0.55768E-01 ( PROT GLN 11 HE21 ) 0.55768E-01 ( PROT GLN 11 HE22 ) 0.55768E-01 ( PROT GLN 11 C ) 0.69710E-01 ( PROT GLN 11 O ) 0.69710E-01 ( PROT PHE 12 N ) 0.69710E-01 ( PROT PHE 12 H ) 0.55768E-01 ( PROT PHE 12 CA ) 0.69710E-01 ( PROT PHE 12 CB ) 0.55768E-01 ( PROT PHE 12 CG ) 0.55768E-01 ( PROT PHE 12 CD1 ) 0.55768E-01 ( PROT PHE 12 CD2 ) 0.55768E-01 ( PROT PHE 12 CE1 ) 0.55768E-01 ( PROT PHE 12 CE2 ) 0.55768E-01 ( PROT PHE 12 CZ ) 0.55768E-01 ( PROT PHE 12 C ) 0.69710E-01 ( PROT PHE 12 O ) 0.69710E-01 ( PROT LEU 13 N ) 0.69710E-01 ( PROT LEU 13 H ) 0.55768E-01 ( PROT LEU 13 CA ) 0.69710E-01 ( PROT LEU 13 CB ) 0.55768E-01 ( PROT LEU 13 CG ) 0.55768E-01 ( PROT LEU 13 CD1 ) 0.55768E-01 ( PROT LEU 13 CD2 ) 0.55768E-01 ( PROT LEU 13 C ) 0.69710E-01 ( PROT LEU 13 O ) 0.69710E-01 ( PROT ASP 14 N ) 0.69710E-01 ( PROT ASP 14 H ) 0.55768E-01 ( PROT ASP 14 CA ) 0.69710E-01 ( PROT ASP 14 CB ) 0.55768E-01 ( PROT ASP 14 CG ) 0.55768E-01 ( PROT ASP 14 OD1 ) 0.55768E-01 ( PROT ASP 14 OD2 ) 0.55768E-01 ( PROT ASP 14 C ) 0.69710E-01 ( PROT ASP 14 O ) 0.69710E-01 ( PROT GLY 15 N ) 0.69710E-01 ( PROT GLY 15 H ) 0.55768E-01 ( PROT GLY 15 CA ) 0.69710E-01 ( PROT GLY 15 C ) 0.69710E-01 ( PROT GLY 15 O ) 0.69710E-01 ( PROT ASP 16 N ) 0.69710E-01 ( PROT ASP 16 H ) 0.55768E-01 ( PROT ASP 16 CA ) 0.69710E-01 ( PROT ASP 16 CB ) 0.55768E-01 ( PROT ASP 16 CG ) 0.55768E-01 ( PROT ASP 16 OD1 ) 0.55768E-01 ( PROT ASP 16 OD2 ) 0.55768E-01 ( PROT ASP 16 C ) 0.69710E-01 ( PROT ASP 16 O ) 0.69710E-01 ( PROT GLY 17 N ) 0.69710E-01 ( PROT GLY 17 H ) 0.55768E-01 ( PROT GLY 17 CA ) 0.69710E-01 ( PROT GLY 17 C ) 0.69710E-01 ( PROT GLY 17 O ) 0.69710E-01 ( PROT TRP 18 N ) 0.69710E-01 ( PROT TRP 18 H ) 0.55768E-01 ( PROT TRP 18 CA ) 0.69710E-01 ( PROT TRP 18 CB ) 0.55768E-01 ( PROT TRP 18 CG ) 0.55768E-01 ( PROT TRP 18 CD2 ) 0.55768E-01 ( PROT TRP 18 CE2 ) 0.55768E-01 ( PROT TRP 18 CE3 ) 0.55768E-01 ( PROT TRP 18 CD1 ) 0.55768E-01 ( PROT TRP 18 NE1 ) 0.55768E-01 ( PROT TRP 18 HE1 ) 0.55768E-01 ( PROT TRP 18 CZ2 ) 0.55768E-01 ( PROT TRP 18 CZ3 ) 0.55768E-01 ( PROT TRP 18 CH2 ) 0.55768E-01 ( PROT TRP 18 C ) 0.69710E-01 ( PROT TRP 18 O ) 0.69710E-01 ( PROT THR 19 N ) 0.69710E-01 ( PROT THR 19 H ) 0.55768E-01 ( PROT THR 19 CA ) 0.69710E-01 ( PROT THR 19 CB ) 0.55768E-01 ( PROT THR 19 OG1 ) 0.55768E-01 ( PROT THR 19 HG1 ) 0.55768E-01 ( PROT THR 19 CG2 ) 0.55768E-01 ( PROT THR 19 C ) 0.69710E-01 ( PROT THR 19 O ) 0.69710E-01 ( PROT SER 20 N ) 0.69710E-01 ( PROT SER 20 H ) 0.55768E-01 ( PROT SER 20 CA ) 0.69710E-01 ( PROT SER 20 CB ) 0.55768E-01 ( PROT SER 20 OG ) 0.55768E-01 ( PROT SER 20 HG ) 0.55768E-01 ( PROT SER 20 C ) 0.69710E-01 ( PROT SER 20 O ) 0.69710E-01 ( PROT ARG 21 N ) 0.69710E-01 ( PROT ARG 21 H ) 0.55768E-01 ( PROT ARG 21 CA ) 0.69710E-01 ( PROT ARG 21 CB ) 0.55768E-01 ( PROT ARG 21 CG ) 0.55768E-01 ( PROT ARG 21 CD ) 0.55768E-01 ( PROT ARG 21 NE ) 0.55768E-01 ( PROT ARG 21 HE ) 0.55768E-01 ( PROT ARG 21 CZ ) 0.55768E-01 ( PROT ARG 21 NH1 ) 0.55768E-01 ( PROT ARG 21 HH11 ) 0.55768E-01 ( PROT ARG 21 HH12 ) 0.55768E-01 ( PROT ARG 21 NH2 ) 0.55768E-01 ( PROT ARG 21 HH21 ) 0.55768E-01 ( PROT ARG 21 HH22 ) 0.55768E-01 ( PROT ARG 21 C ) 0.69710E-01 ( PROT ARG 21 O ) 0.69710E-01 ( PROT TRP 22 N ) 0.69710E-01 ( PROT TRP 22 H ) 0.55768E-01 ( PROT TRP 22 CA ) 0.69710E-01 ( PROT TRP 22 CB ) 0.55768E-01 ( PROT TRP 22 CG ) 0.55768E-01 ( PROT TRP 22 CD2 ) 0.55768E-01 ( PROT TRP 22 CE2 ) 0.55768E-01 ( PROT TRP 22 CE3 ) 0.55768E-01 ( PROT TRP 22 CD1 ) 0.55768E-01 ( PROT TRP 22 NE1 ) 0.55768E-01 ( PROT TRP 22 HE1 ) 0.55768E-01 ( PROT TRP 22 CZ2 ) 0.55768E-01 ( PROT TRP 22 CZ3 ) 0.55768E-01 ( PROT TRP 22 CH2 ) 0.55768E-01 ( PROT TRP 22 C ) 0.69710E-01 ( PROT TRP 22 O ) 0.69710E-01 ( PROT ILE 23 N ) 0.69710E-01 ( PROT ILE 23 H ) 0.55768E-01 ( PROT ILE 23 CA ) 0.69710E-01 ( PROT ILE 23 CB ) 0.55768E-01 ( PROT ILE 23 CG2 ) 0.55768E-01 ( PROT ILE 23 CG1 ) 0.55768E-01 ( PROT ILE 23 CD ) 0.55768E-01 ( PROT ILE 23 C ) 0.69710E-01 ( PROT ILE 23 O ) 0.69710E-01 ( PROT GLU 24 N ) 0.69710E-01 ( PROT GLU 24 H ) 0.55768E-01 ( PROT GLU 24 CA ) 0.69710E-01 ( PROT GLU 24 CB ) 0.55768E-01 ( PROT GLU 24 CG ) 0.55768E-01 ( PROT GLU 24 CD ) 0.55768E-01 ( PROT GLU 24 OE1 ) 0.55768E-01 ( PROT GLU 24 OE2 ) 0.55768E-01 ( PROT GLU 24 C ) 0.69710E-01 ( PROT GLU 24 O ) 0.69710E-01 ( PROT SER 25 N ) 0.69710E-01 ( PROT SER 25 H ) 0.55768E-01 ( PROT SER 25 CA ) 0.69710E-01 ( PROT SER 25 CB ) 0.55768E-01 ( PROT SER 25 OG ) 0.55768E-01 ( PROT SER 25 HG ) 0.55768E-01 ( PROT SER 25 C ) 0.69710E-01 ( PROT SER 25 O ) 0.69710E-01 ( PROT LYS 26 N ) 0.69710E-01 ( PROT LYS 26 H ) 0.55768E-01 ( PROT LYS 26 CA ) 0.69710E-01 ( PROT LYS 26 CB ) 0.55768E-01 ( PROT LYS 26 CG ) 0.55768E-01 ( PROT LYS 26 CD ) 0.55768E-01 ( PROT LYS 26 CE ) 0.55768E-01 ( PROT LYS 26 NZ ) 0.55768E-01 ( PROT LYS 26 HZ1 ) 0.55768E-01 ( PROT LYS 26 HZ2 ) 0.55768E-01 ( PROT LYS 26 HZ3 ) 0.55768E-01 ( PROT LYS 26 C ) 0.69710E-01 ( PROT LYS 26 O ) 0.69710E-01 ( PROT HIS 27 N ) 0.69710E-01 ( PROT HIS 27 H ) 0.55768E-01 ( PROT HIS 27 CA ) 0.69710E-01 ( PROT HIS 27 CB ) 0.55768E-01 ( PROT HIS 27 CG ) 0.55768E-01 ( PROT HIS 27 ND1 ) 0.55768E-01 ( PROT HIS 27 HD1 ) 0.55768E-01 ( PROT HIS 27 CD2 ) 0.55768E-01 ( PROT HIS 27 NE2 ) 0.55768E-01 ( PROT HIS 27 CE1 ) 0.55768E-01 ( PROT HIS 27 C ) 0.69710E-01 ( PROT HIS 27 O ) 0.69710E-01 ( PROT LYS 28 N ) 0.69710E-01 ( PROT LYS 28 H ) 0.55768E-01 ( PROT LYS 28 CA ) 0.69710E-01 ( PROT LYS 28 CB ) 0.55768E-01 ( PROT LYS 28 CG ) 0.55768E-01 ( PROT LYS 28 CD ) 0.55768E-01 ( PROT LYS 28 CE ) 0.55768E-01 ( PROT LYS 28 NZ ) 0.55768E-01 ( PROT LYS 28 HZ1 ) 0.55768E-01 ( PROT LYS 28 HZ2 ) 0.55768E-01 ( PROT LYS 28 HZ3 ) 0.55768E-01 ( PROT LYS 28 C ) 0.69710E-01 ( PROT LYS 28 O ) 0.69710E-01 ( PROT SER 29 N ) 0.69710E-01 ( PROT SER 29 H ) 0.55768E-01 ( PROT SER 29 CA ) 0.69710E-01 ( PROT SER 29 CB ) 0.55768E-01 ( PROT SER 29 OG ) 0.55768E-01 ( PROT SER 29 HG ) 0.55768E-01 ( PROT SER 29 C ) 0.69710E-01 ( PROT SER 29 O ) 0.69710E-01 ( PROT ASP 30 N ) 0.69710E-01 ( PROT ASP 30 H ) 0.55768E-01 ( PROT ASP 30 CA ) 0.69710E-01 ( PROT ASP 30 CB ) 0.55768E-01 ( PROT ASP 30 CG ) 0.55768E-01 ( PROT ASP 30 OD1 ) 0.55768E-01 ( PROT ASP 30 OD2 ) 0.55768E-01 ( PROT ASP 30 C ) 0.69710E-01 ( PROT ASP 30 O ) 0.69710E-01 ( PROT PHE 31 N ) 0.69710E-01 ( PROT PHE 31 H ) 0.55768E-01 ( PROT PHE 31 CA ) 0.69710E-01 ( PROT PHE 31 CB ) 0.55768E-01 ( PROT PHE 31 CG ) 0.55768E-01 ( PROT PHE 31 CD1 ) 0.55768E-01 ( PROT PHE 31 CD2 ) 0.55768E-01 ( PROT PHE 31 CE1 ) 0.55768E-01 ( PROT PHE 31 CE2 ) 0.55768E-01 ( PROT PHE 31 CZ ) 0.55768E-01 ( PROT PHE 31 C ) 0.69710E-01 ( PROT PHE 31 O ) 0.69710E-01 ( PROT GLY 32 N ) 0.69710E-01 ( PROT GLY 32 H ) 0.55768E-01 ( PROT GLY 32 CA ) 0.69710E-01 ( PROT GLY 32 C ) 0.69710E-01 ( PROT GLY 32 O ) 0.69710E-01 ( PROT LYS 33 N ) 0.69710E-01 ( PROT LYS 33 H ) 0.55768E-01 ( PROT LYS 33 CA ) 0.69710E-01 ( PROT LYS 33 CB ) 0.55768E-01 ( PROT LYS 33 CG ) 0.55768E-01 ( PROT LYS 33 CD ) 0.55768E-01 ( PROT LYS 33 CE ) 0.55768E-01 ( PROT LYS 33 NZ ) 0.55768E-01 ( PROT LYS 33 HZ1 ) 0.55768E-01 ( PROT LYS 33 HZ2 ) 0.55768E-01 ( PROT LYS 33 HZ3 ) 0.55768E-01 ( PROT LYS 33 C ) 0.69710E-01 ( PROT LYS 33 O ) 0.69710E-01 ( PROT PHE 34 N ) 0.69710E-01 ( PROT PHE 34 H ) 0.55768E-01 ( PROT PHE 34 CA ) 0.69710E-01 ( PROT PHE 34 CB ) 0.55768E-01 ( PROT PHE 34 CG ) 0.55768E-01 ( PROT PHE 34 CD1 ) 0.55768E-01 ( PROT PHE 34 CD2 ) 0.55768E-01 ( PROT PHE 34 CE1 ) 0.55768E-01 ( PROT PHE 34 CE2 ) 0.55768E-01 ( PROT PHE 34 CZ ) 0.55768E-01 ( PROT PHE 34 C ) 0.69710E-01 ( PROT PHE 34 O ) 0.69710E-01 ( PROT VAL 35 N ) 0.69710E-01 ( PROT VAL 35 H ) 0.55768E-01 ( PROT VAL 35 CA ) 0.69710E-01 ( PROT VAL 35 CB ) 0.55768E-01 ( PROT VAL 35 CG1 ) 0.55768E-01 ( PROT VAL 35 CG2 ) 0.55768E-01 ( PROT VAL 35 C ) 0.69710E-01 ( PROT VAL 35 O ) 0.69710E-01 ( PROT LEU 36 N ) 0.69710E-01 ( PROT LEU 36 H ) 0.55768E-01 ( PROT LEU 36 CA ) 0.69710E-01 ( PROT LEU 36 CB ) 0.55768E-01 ( PROT LEU 36 CG ) 0.55768E-01 ( PROT LEU 36 CD1 ) 0.55768E-01 ( PROT LEU 36 CD2 ) 0.55768E-01 ( PROT LEU 36 C ) 0.69710E-01 ( PROT LEU 36 O ) 0.69710E-01 ( PROT SER 37 N ) 0.69710E-01 ( PROT SER 37 H ) 0.55768E-01 ( PROT SER 37 CA ) 0.69710E-01 ( PROT SER 37 CB ) 0.55768E-01 ( PROT SER 37 OG ) 0.55768E-01 ( PROT SER 37 HG ) 0.55768E-01 ( PROT SER 37 C ) 0.69710E-01 ( PROT SER 37 O ) 0.69710E-01 ( PROT SER 38 N ) 0.69710E-01 ( PROT SER 38 H ) 0.55768E-01 ( PROT SER 38 CA ) 0.69710E-01 ( PROT SER 38 CB ) 0.55768E-01 ( PROT SER 38 OG ) 0.55768E-01 ( PROT SER 38 HG ) 0.55768E-01 ( PROT SER 38 C ) 0.69710E-01 ( PROT SER 38 O ) 0.69710E-01 ( PROT GLY 39 N ) 0.69710E-01 ( PROT GLY 39 H ) 0.55768E-01 ( PROT GLY 39 CA ) 0.69710E-01 ( PROT GLY 39 C ) 0.69710E-01 ( PROT GLY 39 O ) 0.69710E-01 ( PROT LYS 40 N ) 0.69710E-01 ( PROT LYS 40 H ) 0.55768E-01 ( PROT LYS 40 CA ) 0.69710E-01 ( PROT LYS 40 CB ) 0.55768E-01 ( PROT LYS 40 CG ) 0.55768E-01 ( PROT LYS 40 CD ) 0.55768E-01 ( PROT LYS 40 CE ) 0.55768E-01 ( PROT LYS 40 NZ ) 0.55768E-01 ( PROT LYS 40 HZ1 ) 0.55768E-01 ( PROT LYS 40 HZ2 ) 0.55768E-01 ( PROT LYS 40 HZ3 ) 0.55768E-01 ( PROT LYS 40 C ) 0.69710E-01 ( PROT LYS 40 O ) 0.69710E-01 ( PROT PHE 41 N ) 0.69710E-01 ( PROT PHE 41 H ) 0.55768E-01 ( PROT PHE 41 CA ) 0.69710E-01 ( PROT PHE 41 CB ) 0.55768E-01 ( PROT PHE 41 CG ) 0.55768E-01 ( PROT PHE 41 CD1 ) 0.55768E-01 ( PROT PHE 41 CD2 ) 0.55768E-01 ( PROT PHE 41 CE1 ) 0.55768E-01 ( PROT PHE 41 CE2 ) 0.55768E-01 ( PROT PHE 41 CZ ) 0.55768E-01 ( PROT PHE 41 C ) 0.69710E-01 ( PROT PHE 41 O ) 0.69710E-01 ( PROT TYR 42 N ) 0.69710E-01 ( PROT TYR 42 H ) 0.55768E-01 ( PROT TYR 42 CA ) 0.69710E-01 ( PROT TYR 42 CB ) 0.55768E-01 ( PROT TYR 42 CG ) 0.55768E-01 ( PROT TYR 42 CD1 ) 0.55768E-01 ( PROT TYR 42 CE1 ) 0.55768E-01 ( PROT TYR 42 CD2 ) 0.55768E-01 ( PROT TYR 42 CE2 ) 0.55768E-01 ( PROT TYR 42 CZ ) 0.55768E-01 ( PROT TYR 42 OH ) 0.55768E-01 ( PROT TYR 42 HH ) 0.55768E-01 ( PROT TYR 42 C ) 0.69710E-01 ( PROT TYR 42 O ) 0.69710E-01 ( PROT GLY 43 N ) 0.69710E-01 ( PROT GLY 43 H ) 0.55768E-01 ( PROT GLY 43 CA ) 0.69710E-01 ( PROT GLY 43 C ) 0.69710E-01 ( PROT GLY 43 O ) 0.69710E-01 ( PROT ASP 44 N ) 0.69710E-01 ( PROT ASP 44 H ) 0.55768E-01 ( PROT ASP 44 CA ) 0.69710E-01 ( PROT ASP 44 CB ) 0.55768E-01 ( PROT ASP 44 CG ) 0.55768E-01 ( PROT ASP 44 OD1 ) 0.55768E-01 ( PROT ASP 44 OD2 ) 0.55768E-01 ( PROT ASP 44 C ) 0.69710E-01 ( PROT ASP 44 O ) 0.69710E-01 ( PROT GLU 45 N ) 0.69710E-01 ( PROT GLU 45 H ) 0.55768E-01 ( PROT GLU 45 CA ) 0.69710E-01 ( PROT GLU 45 CB ) 0.55768E-01 ( PROT GLU 45 CG ) 0.55768E-01 ( PROT GLU 45 CD ) 0.55768E-01 ( PROT GLU 45 OE1 ) 0.55768E-01 ( PROT GLU 45 OE2 ) 0.55768E-01 ( PROT GLU 45 C ) 0.69710E-01 ( PROT GLU 45 O ) 0.69710E-01 ( PROT GLU 46 N ) 0.69710E-01 ( PROT GLU 46 H ) 0.55768E-01 ( PROT GLU 46 CA ) 0.69710E-01 ( PROT GLU 46 CB ) 0.55768E-01 ( PROT GLU 46 CG ) 0.55768E-01 ( PROT GLU 46 CD ) 0.55768E-01 ( PROT GLU 46 OE1 ) 0.55768E-01 ( PROT GLU 46 OE2 ) 0.55768E-01 ( PROT GLU 46 C ) 0.69710E-01 ( PROT GLU 46 O ) 0.69710E-01 ( PROT LYS 47 N ) 0.69710E-01 ( PROT LYS 47 H ) 0.55768E-01 ( PROT LYS 47 CA ) 0.69710E-01 ( PROT LYS 47 CB ) 0.55768E-01 ( PROT LYS 47 CG ) 0.55768E-01 ( PROT LYS 47 CD ) 0.55768E-01 ( PROT LYS 47 CE ) 0.55768E-01 ( PROT LYS 47 NZ ) 0.55768E-01 ( PROT LYS 47 HZ1 ) 0.55768E-01 ( PROT LYS 47 HZ2 ) 0.55768E-01 ( PROT LYS 47 HZ3 ) 0.55768E-01 ( PROT LYS 47 C ) 0.69710E-01 ( PROT LYS 47 O ) 0.69710E-01 ( PROT ASP 48 N ) 0.69710E-01 ( PROT ASP 48 H ) 0.55768E-01 ( PROT ASP 48 CA ) 0.69710E-01 ( PROT ASP 48 CB ) 0.55768E-01 ( PROT ASP 48 CG ) 0.55768E-01 ( PROT ASP 48 OD1 ) 0.55768E-01 ( PROT ASP 48 OD2 ) 0.55768E-01 ( PROT ASP 48 C ) 0.69710E-01 ( PROT ASP 48 O ) 0.69710E-01 ( PROT LYS 49 N ) 0.69710E-01 ( PROT LYS 49 H ) 0.55768E-01 ( PROT LYS 49 CA ) 0.69710E-01 ( PROT LYS 49 CB ) 0.55768E-01 ( PROT LYS 49 CG ) 0.55768E-01 ( PROT LYS 49 CD ) 0.55768E-01 ( PROT LYS 49 CE ) 0.55768E-01 ( PROT LYS 49 NZ ) 0.55768E-01 ( PROT LYS 49 HZ1 ) 0.55768E-01 ( PROT LYS 49 HZ2 ) 0.55768E-01 ( PROT LYS 49 HZ3 ) 0.55768E-01 ( PROT LYS 49 C ) 0.69710E-01 ( PROT LYS 49 O ) 0.69710E-01 ( PROT GLY 50 N ) 0.69710E-01 ( PROT GLY 50 H ) 0.55768E-01 ( PROT GLY 50 CA ) 0.69710E-01 ( PROT GLY 50 C ) 0.69710E-01 ( PROT GLY 50 O ) 0.69710E-01 ( PROT LEU 51 N ) 0.69710E-01 ( PROT LEU 51 H ) 0.55768E-01 ( PROT LEU 51 CA ) 0.69710E-01 ( PROT LEU 51 CB ) 0.55768E-01 ( PROT LEU 51 CG ) 0.55768E-01 ( PROT LEU 51 CD1 ) 0.55768E-01 ( PROT LEU 51 CD2 ) 0.55768E-01 ( PROT LEU 51 C ) 0.69710E-01 ( PROT LEU 51 O ) 0.69710E-01 ( PROT GLN 52 N ) 0.69710E-01 ( PROT GLN 52 H ) 0.55768E-01 ( PROT GLN 52 CA ) 0.69710E-01 ( PROT GLN 52 CB ) 0.55768E-01 ( PROT GLN 52 CG ) 0.55768E-01 ( PROT GLN 52 CD ) 0.55768E-01 ( PROT GLN 52 OE1 ) 0.55768E-01 ( PROT GLN 52 NE2 ) 0.55768E-01 ( PROT GLN 52 HE21 ) 0.55768E-01 ( PROT GLN 52 HE22 ) 0.55768E-01 ( PROT GLN 52 C ) 0.69710E-01 ( PROT GLN 52 O ) 0.69710E-01 ( PROT THR 53 N ) 0.69710E-01 ( PROT THR 53 H ) 0.55768E-01 ( PROT THR 53 CA ) 0.69710E-01 ( PROT THR 53 CB ) 0.55768E-01 ( PROT THR 53 OG1 ) 0.55768E-01 ( PROT THR 53 HG1 ) 0.55768E-01 ( PROT THR 53 CG2 ) 0.55768E-01 ( PROT THR 53 C ) 0.69710E-01 ( PROT THR 53 O ) 0.69710E-01 ( PROT SER 54 N ) 0.69710E-01 ( PROT SER 54 H ) 0.55768E-01 ( PROT SER 54 CA ) 0.69710E-01 ( PROT SER 54 CB ) 0.55768E-01 ( PROT SER 54 OG ) 0.55768E-01 ( PROT SER 54 HG ) 0.55768E-01 ( PROT SER 54 C ) 0.69710E-01 ( PROT SER 54 O ) 0.69710E-01 ( PROT GLN 55 N ) 0.69710E-01 ( PROT GLN 55 H ) 0.55768E-01 ( PROT GLN 55 CA ) 0.69710E-01 ( PROT GLN 55 CB ) 0.55768E-01 ( PROT GLN 55 CG ) 0.55768E-01 ( PROT GLN 55 CD ) 0.55768E-01 ( PROT GLN 55 OE1 ) 0.55768E-01 ( PROT GLN 55 NE2 ) 0.55768E-01 ( PROT GLN 55 HE21 ) 0.55768E-01 ( PROT GLN 55 HE22 ) 0.55768E-01 ( PROT GLN 55 C ) 0.69710E-01 ( PROT GLN 55 O ) 0.69710E-01 ( PROT ASP 56 N ) 0.69710E-01 ( PROT ASP 56 H ) 0.55768E-01 ( PROT ASP 56 CA ) 0.69710E-01 ( PROT ASP 56 CB ) 0.55768E-01 ( PROT ASP 56 CG ) 0.55768E-01 ( PROT ASP 56 OD1 ) 0.55768E-01 ( PROT ASP 56 OD2 ) 0.55768E-01 ( PROT ASP 56 C ) 0.69710E-01 ( PROT ASP 56 O ) 0.69710E-01 ( PROT ALA 57 N ) 0.69710E-01 ( PROT ALA 57 H ) 0.55768E-01 ( PROT ALA 57 CA ) 0.69710E-01 ( PROT ALA 57 CB ) 0.55768E-01 ( PROT ALA 57 C ) 0.69710E-01 ( PROT ALA 57 O ) 0.69710E-01 ( PROT ARG 58 N ) 0.69710E-01 ( PROT ARG 58 H ) 0.55768E-01 ( PROT ARG 58 CA ) 0.69710E-01 ( PROT ARG 58 CB ) 0.55768E-01 ( PROT ARG 58 CG ) 0.55768E-01 ( PROT ARG 58 CD ) 0.55768E-01 ( PROT ARG 58 NE ) 0.55768E-01 ( PROT ARG 58 HE ) 0.55768E-01 ( PROT ARG 58 CZ ) 0.55768E-01 ( PROT ARG 58 NH1 ) 0.55768E-01 ( PROT ARG 58 HH11 ) 0.55768E-01 ( PROT ARG 58 HH12 ) 0.55768E-01 ( PROT ARG 58 NH2 ) 0.55768E-01 ( PROT ARG 58 HH21 ) 0.55768E-01 ( PROT ARG 58 HH22 ) 0.55768E-01 ( PROT ARG 58 C ) 0.69710E-01 ( PROT ARG 58 O ) 0.69710E-01 ( PROT PHE 59 N ) 0.69710E-01 ( PROT PHE 59 H ) 0.55768E-01 ( PROT PHE 59 CA ) 0.69710E-01 ( PROT PHE 59 CB ) 0.55768E-01 ( PROT PHE 59 CG ) 0.55768E-01 ( PROT PHE 59 CD1 ) 0.55768E-01 ( PROT PHE 59 CD2 ) 0.55768E-01 ( PROT PHE 59 CE1 ) 0.55768E-01 ( PROT PHE 59 CE2 ) 0.55768E-01 ( PROT PHE 59 CZ ) 0.55768E-01 ( PROT PHE 59 C ) 0.69710E-01 ( PROT PHE 59 O ) 0.69710E-01 ( PROT TYR 60 N ) 0.69710E-01 ( PROT TYR 60 H ) 0.55768E-01 ( PROT TYR 60 CA ) 0.69710E-01 ( PROT TYR 60 CB ) 0.55768E-01 ( PROT TYR 60 CG ) 0.55768E-01 ( PROT TYR 60 CD1 ) 0.55768E-01 ( PROT TYR 60 CE1 ) 0.55768E-01 ( PROT TYR 60 CD2 ) 0.55768E-01 ( PROT TYR 60 CE2 ) 0.55768E-01 ( PROT TYR 60 CZ ) 0.55768E-01 ( PROT TYR 60 OH ) 0.55768E-01 ( PROT TYR 60 HH ) 0.55768E-01 ( PROT TYR 60 C ) 0.69710E-01 ( PROT TYR 60 O ) 0.69710E-01 ( PROT ALA 61 N ) 0.69710E-01 ( PROT ALA 61 H ) 0.55768E-01 ( PROT ALA 61 CA ) 0.69710E-01 ( PROT ALA 61 CB ) 0.55768E-01 ( PROT ALA 61 C ) 0.69710E-01 ( PROT ALA 61 O ) 0.69710E-01 ( PROT LEU 62 N ) 0.69710E-01 ( PROT LEU 62 H ) 0.55768E-01 ( PROT LEU 62 CA ) 0.69710E-01 ( PROT LEU 62 CB ) 0.55768E-01 ( PROT LEU 62 CG ) 0.55768E-01 ( PROT LEU 62 CD1 ) 0.55768E-01 ( PROT LEU 62 CD2 ) 0.55768E-01 ( PROT LEU 62 C ) 0.69710E-01 ( PROT LEU 62 O ) 0.69710E-01 ( PROT SER 63 N ) 0.69710E-01 ( PROT SER 63 H ) 0.55768E-01 ( PROT SER 63 CA ) 0.69710E-01 ( PROT SER 63 CB ) 0.55768E-01 ( PROT SER 63 OG ) 0.55768E-01 ( PROT SER 63 HG ) 0.55768E-01 ( PROT SER 63 C ) 0.69710E-01 ( PROT SER 63 O ) 0.69710E-01 ( PROT ALA 64 N ) 0.69710E-01 ( PROT ALA 64 H ) 0.55768E-01 ( PROT ALA 64 CA ) 0.69710E-01 ( PROT ALA 64 CB ) 0.55768E-01 ( PROT ALA 64 C ) 0.69710E-01 ( PROT ALA 64 O ) 0.69710E-01 ( PROT SER 65 N ) 0.69710E-01 ( PROT SER 65 H ) 0.55768E-01 ( PROT SER 65 CA ) 0.69710E-01 ( PROT SER 65 CB ) 0.55768E-01 ( PROT SER 65 OG ) 0.55768E-01 ( PROT SER 65 HG ) 0.55768E-01 ( PROT SER 65 C ) 0.69710E-01 ( PROT SER 65 O ) 0.69710E-01 ( PROT PHE 66 N ) 0.69710E-01 ( PROT PHE 66 H ) 0.55768E-01 ( PROT PHE 66 CA ) 0.69710E-01 ( PROT PHE 66 CB ) 0.55768E-01 ( PROT PHE 66 CG ) 0.55768E-01 ( PROT PHE 66 CD1 ) 0.55768E-01 ( PROT PHE 66 CD2 ) 0.55768E-01 ( PROT PHE 66 CE1 ) 0.55768E-01 ( PROT PHE 66 CE2 ) 0.55768E-01 ( PROT PHE 66 CZ ) 0.55768E-01 ( PROT PHE 66 C ) 0.69710E-01 ( PROT PHE 66 O ) 0.69710E-01 ( PROT GLU 67 N ) 0.69710E-01 ( PROT GLU 67 H ) 0.55768E-01 ( PROT GLU 67 CA ) 0.69710E-01 ( PROT GLU 67 CB ) 0.55768E-01 ( PROT GLU 67 CG ) 0.55768E-01 ( PROT GLU 67 CD ) 0.55768E-01 ( PROT GLU 67 OE1 ) 0.55768E-01 ( PROT GLU 67 OE2 ) 0.55768E-01 ( PROT GLU 67 C ) 0.69710E-01 ( PROT GLU 67 O ) 0.69710E-01 ( PROT PRO 68 N ) 0.69710E-01 ( PROT PRO 68 CD ) 0.55768E-01 ( PROT PRO 68 CA ) 0.69710E-01 ( PROT PRO 68 CB ) 0.55768E-01 ( PROT PRO 68 CG ) 0.55768E-01 ( PROT PRO 68 C ) 0.69710E-01 ( PROT PRO 68 O ) 0.69710E-01 ( PROT PHE 69 N ) 0.69710E-01 ( PROT PHE 69 H ) 0.55768E-01 ( PROT PHE 69 CA ) 0.69710E-01 ( PROT PHE 69 CB ) 0.55768E-01 ( PROT PHE 69 CG ) 0.55768E-01 ( PROT PHE 69 CD1 ) 0.55768E-01 ( PROT PHE 69 CD2 ) 0.55768E-01 ( PROT PHE 69 CE1 ) 0.55768E-01 ( PROT PHE 69 CE2 ) 0.55768E-01 ( PROT PHE 69 CZ ) 0.55768E-01 ( PROT PHE 69 C ) 0.69710E-01 ( PROT PHE 69 O ) 0.69710E-01 ( PROT SER 70 N ) 0.69710E-01 ( PROT SER 70 H ) 0.55768E-01 ( PROT SER 70 CA ) 0.69710E-01 ( PROT SER 70 CB ) 0.55768E-01 ( PROT SER 70 OG ) 0.55768E-01 ( PROT SER 70 HG ) 0.55768E-01 ( PROT SER 70 C ) 0.69710E-01 ( PROT SER 70 O ) 0.69710E-01 ( PROT ASN 71 N ) 0.69710E-01 ( PROT ASN 71 H ) 0.55768E-01 ( PROT ASN 71 CA ) 0.69710E-01 ( PROT ASN 71 CB ) 0.55768E-01 ( PROT ASN 71 CG ) 0.55768E-01 ( PROT ASN 71 OD1 ) 0.55768E-01 ( PROT ASN 71 ND2 ) 0.55768E-01 ( PROT ASN 71 HD21 ) 0.55768E-01 ( PROT ASN 71 HD22 ) 0.55768E-01 ( PROT ASN 71 C ) 0.69710E-01 ( PROT ASN 71 O ) 0.69710E-01 ( PROT LYS 72 N ) 0.69710E-01 ( PROT LYS 72 H ) 0.55768E-01 ( PROT LYS 72 CA ) 0.69710E-01 ( PROT LYS 72 CB ) 0.55768E-01 ( PROT LYS 72 CG ) 0.55768E-01 ( PROT LYS 72 CD ) 0.55768E-01 ( PROT LYS 72 CE ) 0.55768E-01 ( PROT LYS 72 NZ ) 0.55768E-01 ( PROT LYS 72 HZ1 ) 0.55768E-01 ( PROT LYS 72 HZ2 ) 0.55768E-01 ( PROT LYS 72 HZ3 ) 0.55768E-01 ( PROT LYS 72 C ) 0.69710E-01 ( PROT LYS 72 O ) 0.69710E-01 ( PROT GLY 73 N ) 0.69710E-01 ( PROT GLY 73 H ) 0.55768E-01 ( PROT GLY 73 CA ) 0.69710E-01 ( PROT GLY 73 C ) 0.69710E-01 ( PROT GLY 73 O ) 0.69710E-01 ( PROT GLN 74 N ) 0.69710E-01 ( PROT GLN 74 H ) 0.55768E-01 ( PROT GLN 74 CA ) 0.69710E-01 ( PROT GLN 74 CB ) 0.55768E-01 ( PROT GLN 74 CG ) 0.55768E-01 ( PROT GLN 74 CD ) 0.55768E-01 ( PROT GLN 74 OE1 ) 0.55768E-01 ( PROT GLN 74 NE2 ) 0.55768E-01 ( PROT GLN 74 HE21 ) 0.55768E-01 ( PROT GLN 74 HE22 ) 0.55768E-01 ( PROT GLN 74 C ) 0.69710E-01 ( PROT GLN 74 O ) 0.69710E-01 ( PROT THR 75 N ) 0.69710E-01 ( PROT THR 75 H ) 0.55768E-01 ( PROT THR 75 CA ) 0.69710E-01 ( PROT THR 75 CB ) 0.55768E-01 ( PROT THR 75 OG1 ) 0.55768E-01 ( PROT THR 75 HG1 ) 0.55768E-01 ( PROT THR 75 CG2 ) 0.55768E-01 ( PROT THR 75 C ) 0.69710E-01 ( PROT THR 75 O ) 0.69710E-01 ( PROT LEU 76 N ) 0.69710E-01 ( PROT LEU 76 H ) 0.55768E-01 ( PROT LEU 76 CA ) 0.69710E-01 ( PROT LEU 76 CB ) 0.55768E-01 ( PROT LEU 76 CG ) 0.55768E-01 ( PROT LEU 76 CD1 ) 0.55768E-01 ( PROT LEU 76 CD2 ) 0.55768E-01 ( PROT LEU 76 C ) 0.69710E-01 ( PROT LEU 76 O ) 0.69710E-01 ( PROT VAL 77 N ) 0.69710E-01 ( PROT VAL 77 H ) 0.55768E-01 ( PROT VAL 77 CA ) 0.69710E-01 ( PROT VAL 77 CB ) 0.55768E-01 ( PROT VAL 77 CG1 ) 0.55768E-01 ( PROT VAL 77 CG2 ) 0.55768E-01 ( PROT VAL 77 C ) 0.69710E-01 ( PROT VAL 77 O ) 0.69710E-01 ( PROT VAL 78 N ) 0.69710E-01 ( PROT VAL 78 H ) 0.55768E-01 ( PROT VAL 78 CA ) 0.69710E-01 ( PROT VAL 78 CB ) 0.55768E-01 ( PROT VAL 78 CG1 ) 0.55768E-01 ( PROT VAL 78 CG2 ) 0.55768E-01 ( PROT VAL 78 C ) 0.69710E-01 ( PROT VAL 78 O ) 0.69710E-01 ( PROT GLN 79 N ) 0.69710E-01 ( PROT GLN 79 H ) 0.55768E-01 ( PROT GLN 79 CA ) 0.69710E-01 ( PROT GLN 79 CB ) 0.55768E-01 ( PROT GLN 79 CG ) 0.55768E-01 ( PROT GLN 79 CD ) 0.55768E-01 ( PROT GLN 79 OE1 ) 0.55768E-01 ( PROT GLN 79 NE2 ) 0.55768E-01 ( PROT GLN 79 HE21 ) 0.55768E-01 ( PROT GLN 79 HE22 ) 0.55768E-01 ( PROT GLN 79 C ) 0.69710E-01 ( PROT GLN 79 O ) 0.69710E-01 ( PROT PHE 80 N ) 0.69710E-01 ( PROT PHE 80 H ) 0.55768E-01 ( PROT PHE 80 CA ) 0.69710E-01 ( PROT PHE 80 CB ) 0.55768E-01 ( PROT PHE 80 CG ) 0.55768E-01 ( PROT PHE 80 CD1 ) 0.55768E-01 ( PROT PHE 80 CD2 ) 0.55768E-01 ( PROT PHE 80 CE1 ) 0.55768E-01 ( PROT PHE 80 CE2 ) 0.55768E-01 ( PROT PHE 80 CZ ) 0.55768E-01 ( PROT PHE 80 C ) 0.69710E-01 ( PROT PHE 80 O ) 0.69710E-01 ( PROT THR 81 N ) 0.69710E-01 ( PROT THR 81 H ) 0.55768E-01 ( PROT THR 81 CA ) 0.69710E-01 ( PROT THR 81 CB ) 0.55768E-01 ( PROT THR 81 OG1 ) 0.55768E-01 ( PROT THR 81 HG1 ) 0.55768E-01 ( PROT THR 81 CG2 ) 0.55768E-01 ( PROT THR 81 C ) 0.69710E-01 ( PROT THR 81 O ) 0.69710E-01 ( PROT VAL 82 N ) 0.69710E-01 ( PROT VAL 82 H ) 0.55768E-01 ( PROT VAL 82 CA ) 0.69710E-01 ( PROT VAL 82 CB ) 0.55768E-01 ( PROT VAL 82 CG1 ) 0.55768E-01 ( PROT VAL 82 CG2 ) 0.55768E-01 ( PROT VAL 82 C ) 0.69710E-01 ( PROT VAL 82 O ) 0.69710E-01 ( PROT LYS 83 N ) 0.69710E-01 ( PROT LYS 83 H ) 0.55768E-01 ( PROT LYS 83 CA ) 0.69710E-01 ( PROT LYS 83 CB ) 0.55768E-01 ( PROT LYS 83 CG ) 0.55768E-01 ( PROT LYS 83 CD ) 0.55768E-01 ( PROT LYS 83 CE ) 0.55768E-01 ( PROT LYS 83 NZ ) 0.55768E-01 ( PROT LYS 83 HZ1 ) 0.55768E-01 ( PROT LYS 83 HZ2 ) 0.55768E-01 ( PROT LYS 83 HZ3 ) 0.55768E-01 ( PROT LYS 83 C ) 0.69710E-01 ( PROT LYS 83 O ) 0.69710E-01 ( PROT HIS 84 N ) 0.69710E-01 ( PROT HIS 84 H ) 0.55768E-01 ( PROT HIS 84 CA ) 0.69710E-01 ( PROT HIS 84 CB ) 0.55768E-01 ( PROT HIS 84 CG ) 0.55768E-01 ( PROT HIS 84 ND1 ) 0.55768E-01 ( PROT HIS 84 HD1 ) 0.55768E-01 ( PROT HIS 84 CD2 ) 0.55768E-01 ( PROT HIS 84 NE2 ) 0.55768E-01 ( PROT HIS 84 CE1 ) 0.55768E-01 ( PROT HIS 84 C ) 0.69710E-01 ( PROT HIS 84 O ) 0.69710E-01 ( PROT GLU 85 N ) 0.69710E-01 ( PROT GLU 85 H ) 0.55768E-01 ( PROT GLU 85 CA ) 0.69710E-01 ( PROT GLU 85 CB ) 0.55768E-01 ( PROT GLU 85 CG ) 0.55768E-01 ( PROT GLU 85 CD ) 0.55768E-01 ( PROT GLU 85 OE1 ) 0.55768E-01 ( PROT GLU 85 OE2 ) 0.55768E-01 ( PROT GLU 85 C ) 0.69710E-01 ( PROT GLU 85 O ) 0.69710E-01 ( PROT GLN 86 N ) 0.69710E-01 ( PROT GLN 86 H ) 0.55768E-01 ( PROT GLN 86 CA ) 0.69710E-01 ( PROT GLN 86 CB ) 0.55768E-01 ( PROT GLN 86 CG ) 0.55768E-01 ( PROT GLN 86 CD ) 0.55768E-01 ( PROT GLN 86 OE1 ) 0.55768E-01 ( PROT GLN 86 NE2 ) 0.55768E-01 ( PROT GLN 86 HE21 ) 0.55768E-01 ( PROT GLN 86 HE22 ) 0.55768E-01 ( PROT GLN 86 C ) 0.69710E-01 ( PROT GLN 86 O ) 0.69710E-01 ( PROT ASN 87 N ) 0.69710E-01 ( PROT ASN 87 H ) 0.55768E-01 ( PROT ASN 87 CA ) 0.69710E-01 ( PROT ASN 87 CB ) 0.55768E-01 ( PROT ASN 87 CG ) 0.55768E-01 ( PROT ASN 87 OD1 ) 0.55768E-01 ( PROT ASN 87 ND2 ) 0.55768E-01 ( PROT ASN 87 HD21 ) 0.55768E-01 ( PROT ASN 87 HD22 ) 0.55768E-01 ( PROT ASN 87 C ) 0.69710E-01 ( PROT ASN 87 O ) 0.69710E-01 ( PROT ILE 88 N ) 0.69710E-01 ( PROT ILE 88 H ) 0.55768E-01 ( PROT ILE 88 CA ) 0.69710E-01 ( PROT ILE 88 CB ) 0.55768E-01 ( PROT ILE 88 CG2 ) 0.55768E-01 ( PROT ILE 88 CG1 ) 0.55768E-01 ( PROT ILE 88 CD ) 0.55768E-01 ( PROT ILE 88 C ) 0.69710E-01 ( PROT ILE 88 O ) 0.69710E-01 ( PROT ASP 89 N ) 0.69710E-01 ( PROT ASP 89 H ) 0.55768E-01 ( PROT ASP 89 CA ) 0.69710E-01 ( PROT ASP 89 CB ) 0.55768E-01 ( PROT ASP 89 CG ) 0.55768E-01 ( PROT ASP 89 OD1 ) 0.55768E-01 ( PROT ASP 89 OD2 ) 0.55768E-01 ( PROT ASP 89 C ) 0.69710E-01 ( PROT ASP 89 O ) 0.69710E-01 ( PROT CYS 90 N ) 0.69710E-01 ( PROT CYS 90 H ) 0.55768E-01 ( PROT CYS 90 CA ) 0.69710E-01 ( PROT CYS 90 CB ) 0.55768E-01 ( PROT CYS 90 SG ) 0.55768E-01 ( PROT CYS 90 C ) 0.69710E-01 ( PROT CYS 90 O ) 0.69710E-01 ( PROT GLY 91 N ) 0.69710E-01 ( PROT GLY 91 H ) 0.55768E-01 ( PROT GLY 91 CA ) 0.69710E-01 ( PROT GLY 91 C ) 0.69710E-01 ( PROT GLY 91 O ) 0.69710E-01 ( PROT GLY 92 N ) 0.69710E-01 ( PROT GLY 92 H ) 0.55768E-01 ( PROT GLY 92 CA ) 0.69710E-01 ( PROT GLY 92 C ) 0.69710E-01 ( PROT GLY 92 O ) 0.69710E-01 ( PROT GLY 93 N ) 0.69710E-01 ( PROT GLY 93 H ) 0.55768E-01 ( PROT GLY 93 CA ) 0.69710E-01 ( PROT GLY 93 C ) 0.69710E-01 ( PROT GLY 93 O ) 0.69710E-01 ( PROT TYR 94 N ) 0.69710E-01 ( PROT TYR 94 H ) 0.55768E-01 ( PROT TYR 94 CA ) 0.69710E-01 ( PROT TYR 94 CB ) 0.55768E-01 ( PROT TYR 94 CG ) 0.55768E-01 ( PROT TYR 94 CD1 ) 0.55768E-01 ( PROT TYR 94 CE1 ) 0.55768E-01 ( PROT TYR 94 CD2 ) 0.55768E-01 ( PROT TYR 94 CE2 ) 0.55768E-01 ( PROT TYR 94 CZ ) 0.55768E-01 ( PROT TYR 94 OH ) 0.55768E-01 ( PROT TYR 94 HH ) 0.55768E-01 ( PROT TYR 94 C ) 0.69710E-01 ( PROT TYR 94 O ) 0.69710E-01 ( PROT VAL 95 N ) 0.69710E-01 ( PROT VAL 95 H ) 0.55768E-01 ( PROT VAL 95 CA ) 0.69710E-01 ( PROT VAL 95 CB ) 0.55768E-01 ( PROT VAL 95 CG1 ) 0.55768E-01 ( PROT VAL 95 CG2 ) 0.55768E-01 ( PROT VAL 95 C ) 0.69710E-01 ( PROT VAL 95 O ) 0.69710E-01 ( PROT LYS 96 N ) 0.69710E-01 ( PROT LYS 96 H ) 0.55768E-01 ( PROT LYS 96 CA ) 0.69710E-01 ( PROT LYS 96 CB ) 0.55768E-01 ( PROT LYS 96 CG ) 0.55768E-01 ( PROT LYS 96 CD ) 0.55768E-01 ( PROT LYS 96 CE ) 0.55768E-01 ( PROT LYS 96 NZ ) 0.55768E-01 ( PROT LYS 96 HZ1 ) 0.55768E-01 ( PROT LYS 96 HZ2 ) 0.55768E-01 ( PROT LYS 96 HZ3 ) 0.55768E-01 ( PROT LYS 96 C ) 0.69710E-01 ( PROT LYS 96 O ) 0.69710E-01 ( PROT LEU 97 N ) 0.69710E-01 ( PROT LEU 97 H ) 0.55768E-01 ( PROT LEU 97 CA ) 0.69710E-01 ( PROT LEU 97 CB ) 0.55768E-01 ( PROT LEU 97 CG ) 0.55768E-01 ( PROT LEU 97 CD1 ) 0.55768E-01 ( PROT LEU 97 CD2 ) 0.55768E-01 ( PROT LEU 97 C ) 0.69710E-01 ( PROT LEU 97 O ) 0.69710E-01 ( PROT PHE 98 N ) 0.69710E-01 ( PROT PHE 98 H ) 0.55768E-01 ( PROT PHE 98 CA ) 0.69710E-01 ( PROT PHE 98 CB ) 0.55768E-01 ( PROT PHE 98 CG ) 0.55768E-01 ( PROT PHE 98 CD1 ) 0.55768E-01 ( PROT PHE 98 CD2 ) 0.55768E-01 ( PROT PHE 98 CE1 ) 0.55768E-01 ( PROT PHE 98 CE2 ) 0.55768E-01 ( PROT PHE 98 CZ ) 0.55768E-01 ( PROT PHE 98 C ) 0.69710E-01 ( PROT PHE 98 O ) 0.69710E-01 ( PROT PRO 99 N ) 0.69710E-01 ( PROT PRO 99 CD ) 0.55768E-01 ( PROT PRO 99 CA ) 0.69710E-01 ( PROT PRO 99 CB ) 0.55768E-01 ( PROT PRO 99 CG ) 0.55768E-01 ( PROT PRO 99 C ) 0.69710E-01 ( PROT PRO 99 O ) 0.69710E-01 ( PROT ASN 100 N ) 0.69710E-01 ( PROT ASN 100 H ) 0.55768E-01 ( PROT ASN 100 CA ) 0.69710E-01 ( PROT ASN 100 CB ) 0.55768E-01 ( PROT ASN 100 CG ) 0.55768E-01 ( PROT ASN 100 OD1 ) 0.55768E-01 ( PROT ASN 100 ND2 ) 0.55768E-01 ( PROT ASN 100 HD21 ) 0.55768E-01 ( PROT ASN 100 HD22 ) 0.55768E-01 ( PROT ASN 100 C ) 0.69710E-01 ( PROT ASN 100 O ) 0.69710E-01 ( PROT SER 101 N ) 0.69710E-01 ( PROT SER 101 H ) 0.55768E-01 ( PROT SER 101 CA ) 0.69710E-01 ( PROT SER 101 CB ) 0.55768E-01 ( PROT SER 101 OG ) 0.55768E-01 ( PROT SER 101 HG ) 0.55768E-01 ( PROT SER 101 C ) 0.69710E-01 ( PROT SER 101 O ) 0.69710E-01 ( PROT LEU 102 N ) 0.69710E-01 ( PROT LEU 102 H ) 0.55768E-01 ( PROT LEU 102 CA ) 0.69710E-01 ( PROT LEU 102 CB ) 0.55768E-01 ( PROT LEU 102 CG ) 0.55768E-01 ( PROT LEU 102 CD1 ) 0.55768E-01 ( PROT LEU 102 CD2 ) 0.55768E-01 ( PROT LEU 102 C ) 0.69710E-01 ( PROT LEU 102 O ) 0.69710E-01 ( PROT ASP 103 N ) 0.69710E-01 ( PROT ASP 103 H ) 0.55768E-01 ( PROT ASP 103 CA ) 0.69710E-01 ( PROT ASP 103 CB ) 0.55768E-01 ( PROT ASP 103 CG ) 0.55768E-01 ( PROT ASP 103 OD1 ) 0.55768E-01 ( PROT ASP 103 OD2 ) 0.55768E-01 ( PROT ASP 103 C ) 0.69710E-01 ( PROT ASP 103 O ) 0.69710E-01 ( PROT GLN 104 N ) 0.69710E-01 ( PROT GLN 104 H ) 0.55768E-01 ( PROT GLN 104 CA ) 0.69710E-01 ( PROT GLN 104 CB ) 0.55768E-01 ( PROT GLN 104 CG ) 0.55768E-01 ( PROT GLN 104 CD ) 0.55768E-01 ( PROT GLN 104 OE1 ) 0.55768E-01 ( PROT GLN 104 NE2 ) 0.55768E-01 ( PROT GLN 104 HE21 ) 0.55768E-01 ( PROT GLN 104 HE22 ) 0.55768E-01 ( PROT GLN 104 C ) 0.69710E-01 ( PROT GLN 104 O ) 0.69710E-01 ( PROT THR 105 N ) 0.69710E-01 ( PROT THR 105 H ) 0.55768E-01 ( PROT THR 105 CA ) 0.69710E-01 ( PROT THR 105 CB ) 0.55768E-01 ( PROT THR 105 OG1 ) 0.55768E-01 ( PROT THR 105 HG1 ) 0.55768E-01 ( PROT THR 105 CG2 ) 0.55768E-01 ( PROT THR 105 C ) 0.69710E-01 ( PROT THR 105 O ) 0.69710E-01 ( PROT ASP 106 N ) 0.69710E-01 ( PROT ASP 106 H ) 0.55768E-01 ( PROT ASP 106 CA ) 0.69710E-01 ( PROT ASP 106 CB ) 0.55768E-01 ( PROT ASP 106 CG ) 0.55768E-01 ( PROT ASP 106 OD1 ) 0.55768E-01 ( PROT ASP 106 OD2 ) 0.55768E-01 ( PROT ASP 106 C ) 0.69710E-01 ( PROT ASP 106 O ) 0.69710E-01 ( PROT MET 107 N ) 0.69710E-01 ( PROT MET 107 H ) 0.55768E-01 ( PROT MET 107 CA ) 0.69710E-01 ( PROT MET 107 CB ) 0.55768E-01 ( PROT MET 107 CG ) 0.55768E-01 ( PROT MET 107 SD ) 0.55768E-01 ( PROT MET 107 CE ) 0.55768E-01 ( PROT MET 107 C ) 0.69710E-01 ( PROT MET 107 O ) 0.69710E-01 ( PROT HIS 108 N ) 0.69710E-01 ( PROT HIS 108 H ) 0.55768E-01 ( PROT HIS 108 CA ) 0.69710E-01 ( PROT HIS 108 CB ) 0.55768E-01 ( PROT HIS 108 CG ) 0.55768E-01 ( PROT HIS 108 ND1 ) 0.55768E-01 ( PROT HIS 108 HD1 ) 0.55768E-01 ( PROT HIS 108 CD2 ) 0.55768E-01 ( PROT HIS 108 NE2 ) 0.55768E-01 ( PROT HIS 108 CE1 ) 0.55768E-01 ( PROT HIS 108 C ) 0.69710E-01 ( PROT HIS 108 O ) 0.69710E-01 ( PROT GLY 109 N ) 0.69710E-01 ( PROT GLY 109 H ) 0.55768E-01 ( PROT GLY 109 CA ) 0.69710E-01 ( PROT GLY 109 C ) 0.69710E-01 ( PROT GLY 109 O ) 0.69710E-01 ( PROT ASP 110 N ) 0.69710E-01 ( PROT ASP 110 H ) 0.55768E-01 ( PROT ASP 110 CA ) 0.69710E-01 ( PROT ASP 110 CB ) 0.55768E-01 ( PROT ASP 110 CG ) 0.55768E-01 ( PROT ASP 110 OD1 ) 0.55768E-01 ( PROT ASP 110 OD2 ) 0.55768E-01 ( PROT ASP 110 C ) 0.69710E-01 ( PROT ASP 110 O ) 0.69710E-01 ( PROT SER 111 N ) 0.69710E-01 ( PROT SER 111 H ) 0.55768E-01 ( PROT SER 111 CA ) 0.69710E-01 ( PROT SER 111 CB ) 0.55768E-01 ( PROT SER 111 OG ) 0.55768E-01 ( PROT SER 111 HG ) 0.55768E-01 ( PROT SER 111 C ) 0.69710E-01 ( PROT SER 111 O ) 0.69710E-01 ( PROT GLU 112 N ) 0.69710E-01 ( PROT GLU 112 H ) 0.55768E-01 ( PROT GLU 112 CA ) 0.69710E-01 ( PROT GLU 112 CB ) 0.55768E-01 ( PROT GLU 112 CG ) 0.55768E-01 ( PROT GLU 112 CD ) 0.55768E-01 ( PROT GLU 112 OE1 ) 0.55768E-01 ( PROT GLU 112 OE2 ) 0.55768E-01 ( PROT GLU 112 C ) 0.69710E-01 ( PROT GLU 112 O ) 0.69710E-01 ( PROT TYR 113 N ) 0.69710E-01 ( PROT TYR 113 H ) 0.55768E-01 ( PROT TYR 113 CA ) 0.69710E-01 ( PROT TYR 113 CB ) 0.55768E-01 ( PROT TYR 113 CG ) 0.55768E-01 ( PROT TYR 113 CD1 ) 0.55768E-01 ( PROT TYR 113 CE1 ) 0.55768E-01 ( PROT TYR 113 CD2 ) 0.55768E-01 ( PROT TYR 113 CE2 ) 0.55768E-01 ( PROT TYR 113 CZ ) 0.55768E-01 ( PROT TYR 113 OH ) 0.55768E-01 ( PROT TYR 113 HH ) 0.55768E-01 ( PROT TYR 113 C ) 0.69710E-01 ( PROT TYR 113 O ) 0.69710E-01 ( PROT ASN 114 N ) 0.69710E-01 ( PROT ASN 114 H ) 0.55768E-01 ( PROT ASN 114 CA ) 0.69710E-01 ( PROT ASN 114 CB ) 0.55768E-01 ( PROT ASN 114 CG ) 0.55768E-01 ( PROT ASN 114 OD1 ) 0.55768E-01 ( PROT ASN 114 ND2 ) 0.55768E-01 ( PROT ASN 114 HD21 ) 0.55768E-01 ( PROT ASN 114 HD22 ) 0.55768E-01 ( PROT ASN 114 C ) 0.69710E-01 ( PROT ASN 114 O ) 0.69710E-01 ( PROT ILE 115 N ) 0.69710E-01 ( PROT ILE 115 H ) 0.55768E-01 ( PROT ILE 115 CA ) 0.69710E-01 ( PROT ILE 115 CB ) 0.55768E-01 ( PROT ILE 115 CG2 ) 0.55768E-01 ( PROT ILE 115 CG1 ) 0.55768E-01 ( PROT ILE 115 CD ) 0.55768E-01 ( PROT ILE 115 C ) 0.69710E-01 ( PROT ILE 115 O ) 0.69710E-01 ( PROT MET 116 N ) 0.69710E-01 ( PROT MET 116 H ) 0.55768E-01 ( PROT MET 116 CA ) 0.69710E-01 ( PROT MET 116 CB ) 0.55768E-01 ( PROT MET 116 CG ) 0.55768E-01 ( PROT MET 116 SD ) 0.55768E-01 ( PROT MET 116 CE ) 0.55768E-01 ( PROT MET 116 C ) 0.69710E-01 ( PROT MET 116 O ) 0.69710E-01 ( PROT PHE 117 N ) 0.69710E-01 ( PROT PHE 117 H ) 0.55768E-01 ( PROT PHE 117 CA ) 0.69710E-01 ( PROT PHE 117 CB ) 0.55768E-01 ( PROT PHE 117 CG ) 0.55768E-01 ( PROT PHE 117 CD1 ) 0.55768E-01 ( PROT PHE 117 CD2 ) 0.55768E-01 ( PROT PHE 117 CE1 ) 0.55768E-01 ( PROT PHE 117 CE2 ) 0.55768E-01 ( PROT PHE 117 CZ ) 0.55768E-01 ( PROT PHE 117 C ) 0.69710E-01 ( PROT PHE 117 O ) 0.69710E-01 ( PROT GLY 118 N ) 0.69710E-01 ( PROT GLY 118 H ) 0.55768E-01 ( PROT GLY 118 CA ) 0.69710E-01 ( PROT GLY 118 C ) 0.69710E-01 ( PROT GLY 118 O ) 0.69710E-01 ( PROT PRO 119 N ) 0.69710E-01 ( PROT PRO 119 CD ) 0.55768E-01 ( PROT PRO 119 CA ) 0.69710E-01 ( PROT PRO 119 CB ) 0.55768E-01 ( PROT PRO 119 CG ) 0.55768E-01 ( PROT PRO 119 C ) 0.69710E-01 ( PROT PRO 119 O ) 0.69710E-01 ( PROT ASP 120 N ) 0.69710E-01 ( PROT ASP 120 H ) 0.55768E-01 ( PROT ASP 120 CA ) 0.69710E-01 ( PROT ASP 120 CB ) 0.55768E-01 ( PROT ASP 120 CG ) 0.55768E-01 ( PROT ASP 120 OD1 ) 0.55768E-01 ( PROT ASP 120 OD2 ) 0.55768E-01 ( PROT ASP 120 C ) 0.69710E-01 ( PROT ASP 120 O ) 0.69710E-01 ( PROT ILE 121 N ) 0.69710E-01 ( PROT ILE 121 H ) 0.55768E-01 ( PROT ILE 121 CA ) 0.69710E-01 ( PROT ILE 121 CB ) 0.55768E-01 ( PROT ILE 121 CG2 ) 0.55768E-01 ( PROT ILE 121 CG1 ) 0.55768E-01 ( PROT ILE 121 CD ) 0.55768E-01 ( PROT ILE 121 C ) 0.69710E-01 ( PROT ILE 121 O ) 0.69710E-01 ( PROT CYS 122 N ) 0.69710E-01 ( PROT CYS 122 H ) 0.55768E-01 ( PROT CYS 122 CA ) 0.69710E-01 ( PROT CYS 122 CB ) 0.55768E-01 ( PROT CYS 122 SG ) 0.55768E-01 ( PROT CYS 122 C ) 0.69710E-01 ( PROT CYS 122 O ) 0.69710E-01 ( PROT GLY 123 N ) 0.69710E-01 ( PROT GLY 123 H ) 0.55768E-01 ( PROT GLY 123 CA ) 0.69710E-01 ( PROT GLY 123 C ) 0.69710E-01 ( PROT GLY 123 O ) 0.69710E-01 ( PROT PRO 124 N ) 0.69710E-01 ( PROT PRO 124 CD ) 0.55768E-01 ( PROT PRO 124 CA ) 0.69710E-01 ( PROT PRO 124 CB ) 0.55768E-01 ( PROT PRO 124 CG ) 0.55768E-01 ( PROT PRO 124 C ) 0.69710E-01 ( PROT PRO 124 O ) 0.69710E-01 ( PROT GLY 125 N ) 0.69710E-01 ( PROT GLY 125 H ) 0.55768E-01 ( PROT GLY 125 CA ) 0.69710E-01 ( PROT GLY 125 C ) 0.69710E-01 ( PROT GLY 125 O ) 0.69710E-01 ( PROT THR 126 N ) 0.69710E-01 ( PROT THR 126 H ) 0.55768E-01 ( PROT THR 126 CA ) 0.69710E-01 ( PROT THR 126 CB ) 0.55768E-01 ( PROT THR 126 OG1 ) 0.55768E-01 ( PROT THR 126 HG1 ) 0.55768E-01 ( PROT THR 126 CG2 ) 0.55768E-01 ( PROT THR 126 C ) 0.69710E-01 ( PROT THR 126 O ) 0.69710E-01 ( PROT LYS 127 N ) 0.69710E-01 ( PROT LYS 127 H ) 0.55768E-01 ( PROT LYS 127 CA ) 0.69710E-01 ( PROT LYS 127 CB ) 0.55768E-01 ( PROT LYS 127 CG ) 0.55768E-01 ( PROT LYS 127 CD ) 0.55768E-01 ( PROT LYS 127 CE ) 0.55768E-01 ( PROT LYS 127 NZ ) 0.55768E-01 ( PROT LYS 127 HZ1 ) 0.55768E-01 ( PROT LYS 127 HZ2 ) 0.55768E-01 ( PROT LYS 127 HZ3 ) 0.55768E-01 ( PROT LYS 127 C ) 0.69710E-01 ( PROT LYS 127 O ) 0.69710E-01 ( PROT LYS 128 N ) 0.69710E-01 ( PROT LYS 128 H ) 0.55768E-01 ( PROT LYS 128 CA ) 0.69710E-01 ( PROT LYS 128 CB ) 0.55768E-01 ( PROT LYS 128 CG ) 0.55768E-01 ( PROT LYS 128 CD ) 0.55768E-01 ( PROT LYS 128 CE ) 0.55768E-01 ( PROT LYS 128 NZ ) 0.55768E-01 ( PROT LYS 128 HZ1 ) 0.55768E-01 ( PROT LYS 128 HZ2 ) 0.55768E-01 ( PROT LYS 128 HZ3 ) 0.55768E-01 ( PROT LYS 128 C ) 0.69710E-01 ( PROT LYS 128 O ) 0.69710E-01 ( PROT VAL 129 N ) 0.69710E-01 ( PROT VAL 129 H ) 0.55768E-01 ( PROT VAL 129 CA ) 0.69710E-01 ( PROT VAL 129 CB ) 0.55768E-01 ( PROT VAL 129 CG1 ) 0.55768E-01 ( PROT VAL 129 CG2 ) 0.55768E-01 ( PROT VAL 129 C ) 0.69710E-01 ( PROT VAL 129 O ) 0.69710E-01 ( PROT HIS 130 N ) 0.69710E-01 ( PROT HIS 130 H ) 0.55768E-01 ( PROT HIS 130 CA ) 0.69710E-01 ( PROT HIS 130 CB ) 0.55768E-01 ( PROT HIS 130 CG ) 0.55768E-01 ( PROT HIS 130 ND1 ) 0.55768E-01 ( PROT HIS 130 HD1 ) 0.55768E-01 ( PROT HIS 130 CD2 ) 0.55768E-01 ( PROT HIS 130 NE2 ) 0.55768E-01 ( PROT HIS 130 CE1 ) 0.55768E-01 ( PROT HIS 130 C ) 0.69710E-01 ( PROT HIS 130 O ) 0.69710E-01 ( PROT VAL 131 N ) 0.69710E-01 ( PROT VAL 131 H ) 0.55768E-01 ( PROT VAL 131 CA ) 0.69710E-01 ( PROT VAL 131 CB ) 0.55768E-01 ( PROT VAL 131 CG1 ) 0.55768E-01 ( PROT VAL 131 CG2 ) 0.55768E-01 ( PROT VAL 131 C ) 0.69710E-01 ( PROT VAL 131 O ) 0.69710E-01 ( PROT ILE 132 N ) 0.69710E-01 ( PROT ILE 132 H ) 0.55768E-01 ( PROT ILE 132 CA ) 0.69710E-01 ( PROT ILE 132 CB ) 0.55768E-01 ( PROT ILE 132 CG2 ) 0.55768E-01 ( PROT ILE 132 CG1 ) 0.55768E-01 ( PROT ILE 132 CD ) 0.55768E-01 ( PROT ILE 132 C ) 0.69710E-01 ( PROT ILE 132 O ) 0.69710E-01 ( PROT PHE 133 N ) 0.69710E-01 ( PROT PHE 133 H ) 0.55768E-01 ( PROT PHE 133 CA ) 0.69710E-01 ( PROT PHE 133 CB ) 0.55768E-01 ( PROT PHE 133 CG ) 0.55768E-01 ( PROT PHE 133 CD1 ) 0.55768E-01 ( PROT PHE 133 CD2 ) 0.55768E-01 ( PROT PHE 133 CE1 ) 0.55768E-01 ( PROT PHE 133 CE2 ) 0.55768E-01 ( PROT PHE 133 CZ ) 0.55768E-01 ( PROT PHE 133 C ) 0.69710E-01 ( PROT PHE 133 O ) 0.69710E-01 ( PROT ASN 134 N ) 0.69710E-01 ( PROT ASN 134 H ) 0.55768E-01 ( PROT ASN 134 CA ) 0.69710E-01 ( PROT ASN 134 CB ) 0.55768E-01 ( PROT ASN 134 CG ) 0.55768E-01 ( PROT ASN 134 OD1 ) 0.55768E-01 ( PROT ASN 134 ND2 ) 0.55768E-01 ( PROT ASN 134 HD21 ) 0.55768E-01 ( PROT ASN 134 HD22 ) 0.55768E-01 ( PROT ASN 134 C ) 0.69710E-01 ( PROT ASN 134 O ) 0.69710E-01 ( PROT TYR 135 N ) 0.69710E-01 ( PROT TYR 135 H ) 0.55768E-01 ( PROT TYR 135 CA ) 0.69710E-01 ( PROT TYR 135 CB ) 0.55768E-01 ( PROT TYR 135 CG ) 0.55768E-01 ( PROT TYR 135 CD1 ) 0.55768E-01 ( PROT TYR 135 CE1 ) 0.55768E-01 ( PROT TYR 135 CD2 ) 0.55768E-01 ( PROT TYR 135 CE2 ) 0.55768E-01 ( PROT TYR 135 CZ ) 0.55768E-01 ( PROT TYR 135 OH ) 0.55768E-01 ( PROT TYR 135 HH ) 0.55768E-01 ( PROT TYR 135 C ) 0.69710E-01 ( PROT TYR 135 O ) 0.69710E-01 ( PROT LYS 136 N ) 0.69710E-01 ( PROT LYS 136 H ) 0.55768E-01 ( PROT LYS 136 CA ) 0.69710E-01 ( PROT LYS 136 CB ) 0.55768E-01 ( PROT LYS 136 CG ) 0.55768E-01 ( PROT LYS 136 CD ) 0.55768E-01 ( PROT LYS 136 CE ) 0.55768E-01 ( PROT LYS 136 NZ ) 0.55768E-01 ( PROT LYS 136 HZ1 ) 0.55768E-01 ( PROT LYS 136 HZ2 ) 0.55768E-01 ( PROT LYS 136 HZ3 ) 0.55768E-01 ( PROT LYS 136 C ) 0.69710E-01 ( PROT LYS 136 O ) 0.69710E-01 ( PROT GLY 137 N ) 0.69710E-01 ( PROT GLY 137 H ) 0.55768E-01 ( PROT GLY 137 CA ) 0.69710E-01 ( PROT GLY 137 C ) 0.69710E-01 ( PROT GLY 137 O ) 0.69710E-01 ( PROT LYS 138 N ) 0.69710E-01 ( PROT LYS 138 H ) 0.55768E-01 ( PROT LYS 138 CA ) 0.69710E-01 ( PROT LYS 138 CB ) 0.55768E-01 ( PROT LYS 138 CG ) 0.55768E-01 ( PROT LYS 138 CD ) 0.55768E-01 ( PROT LYS 138 CE ) 0.55768E-01 ( PROT LYS 138 NZ ) 0.55768E-01 ( PROT LYS 138 HZ1 ) 0.55768E-01 ( PROT LYS 138 HZ2 ) 0.55768E-01 ( PROT LYS 138 HZ3 ) 0.55768E-01 ( PROT LYS 138 C ) 0.69710E-01 ( PROT LYS 138 O ) 0.69710E-01 ( PROT ASN 139 N ) 0.69710E-01 ( PROT ASN 139 H ) 0.55768E-01 ( PROT ASN 139 CA ) 0.69710E-01 ( PROT ASN 139 CB ) 0.55768E-01 ( PROT ASN 139 CG ) 0.55768E-01 ( PROT ASN 139 OD1 ) 0.55768E-01 ( PROT ASN 139 ND2 ) 0.55768E-01 ( PROT ASN 139 HD21 ) 0.55768E-01 ( PROT ASN 139 HD22 ) 0.55768E-01 ( PROT ASN 139 C ) 0.69710E-01 ( PROT ASN 139 O ) 0.69710E-01 ( PROT VAL 140 N ) 0.69710E-01 ( PROT VAL 140 H ) 0.55768E-01 ( PROT VAL 140 CA ) 0.69710E-01 ( PROT VAL 140 CB ) 0.55768E-01 ( PROT VAL 140 CG1 ) 0.55768E-01 ( PROT VAL 140 CG2 ) 0.55768E-01 ( PROT VAL 140 C ) 0.69710E-01 ( PROT VAL 140 O ) 0.69710E-01 ( PROT LEU 141 N ) 0.69710E-01 ( PROT LEU 141 H ) 0.55768E-01 ( PROT LEU 141 CA ) 0.69710E-01 ( PROT LEU 141 CB ) 0.55768E-01 ( PROT LEU 141 CG ) 0.55768E-01 ( PROT LEU 141 CD1 ) 0.55768E-01 ( PROT LEU 141 CD2 ) 0.55768E-01 ( PROT LEU 141 C ) 0.69710E-01 ( PROT LEU 141 O ) 0.69710E-01 ( PROT ILE 142 N ) 0.69710E-01 ( PROT ILE 142 H ) 0.55768E-01 ( PROT ILE 142 CA ) 0.69710E-01 ( PROT ILE 142 CB ) 0.55768E-01 ( PROT ILE 142 CG2 ) 0.55768E-01 ( PROT ILE 142 CG1 ) 0.55768E-01 ( PROT ILE 142 CD ) 0.55768E-01 ( PROT ILE 142 C ) 0.69710E-01 ( PROT ILE 142 O ) 0.69710E-01 ( PROT ASN 143 N ) 0.69710E-01 ( PROT ASN 143 H ) 0.55768E-01 ( PROT ASN 143 CA ) 0.69710E-01 ( PROT ASN 143 CB ) 0.55768E-01 ( PROT ASN 143 CG ) 0.55768E-01 ( PROT ASN 143 OD1 ) 0.55768E-01 ( PROT ASN 143 ND2 ) 0.55768E-01 ( PROT ASN 143 HD21 ) 0.55768E-01 ( PROT ASN 143 HD22 ) 0.55768E-01 ( PROT ASN 143 C ) 0.69710E-01 ( PROT ASN 143 O ) 0.69710E-01 ( PROT LYS 144 N ) 0.69710E-01 ( PROT LYS 144 H ) 0.55768E-01 ( PROT LYS 144 CA ) 0.69710E-01 ( PROT LYS 144 CB ) 0.55768E-01 ( PROT LYS 144 CG ) 0.55768E-01 ( PROT LYS 144 CD ) 0.55768E-01 ( PROT LYS 144 CE ) 0.55768E-01 ( PROT LYS 144 NZ ) 0.55768E-01 ( PROT LYS 144 HZ1 ) 0.55768E-01 ( PROT LYS 144 HZ2 ) 0.55768E-01 ( PROT LYS 144 HZ3 ) 0.55768E-01 ( PROT LYS 144 C ) 0.69710E-01 ( PROT LYS 144 O ) 0.69710E-01 ( PROT ASP 145 N ) 0.69710E-01 ( PROT ASP 145 H ) 0.55768E-01 ( PROT ASP 145 CA ) 0.69710E-01 ( PROT ASP 145 CB ) 0.55768E-01 ( PROT ASP 145 CG ) 0.55768E-01 ( PROT ASP 145 OD1 ) 0.55768E-01 ( PROT ASP 145 OD2 ) 0.55768E-01 ( PROT ASP 145 C ) 0.69710E-01 ( PROT ASP 145 O ) 0.69710E-01 ( PROT ILE 146 N ) 0.69710E-01 ( PROT ILE 146 H ) 0.55768E-01 ( PROT ILE 146 CA ) 0.69710E-01 ( PROT ILE 146 CB ) 0.55768E-01 ( PROT ILE 146 CG2 ) 0.55768E-01 ( PROT ILE 146 CG1 ) 0.55768E-01 ( PROT ILE 146 CD ) 0.55768E-01 ( PROT ILE 146 C ) 0.69710E-01 ( PROT ILE 146 O ) 0.69710E-01 ( PROT ARG 147 N ) 0.69710E-01 ( PROT ARG 147 H ) 0.55768E-01 ( PROT ARG 147 CA ) 0.69710E-01 ( PROT ARG 147 CB ) 0.55768E-01 ( PROT ARG 147 CG ) 0.55768E-01 ( PROT ARG 147 CD ) 0.55768E-01 ( PROT ARG 147 NE ) 0.55768E-01 ( PROT ARG 147 HE ) 0.55768E-01 ( PROT ARG 147 CZ ) 0.55768E-01 ( PROT ARG 147 NH1 ) 0.55768E-01 ( PROT ARG 147 HH11 ) 0.55768E-01 ( PROT ARG 147 HH12 ) 0.55768E-01 ( PROT ARG 147 NH2 ) 0.55768E-01 ( PROT ARG 147 HH21 ) 0.55768E-01 ( PROT ARG 147 HH22 ) 0.55768E-01 ( PROT ARG 147 C ) 0.69710E-01 ( PROT ARG 147 O ) 0.69710E-01 ( PROT CYS 148 N ) 0.69710E-01 ( PROT CYS 148 H ) 0.55768E-01 ( PROT CYS 148 CA ) 0.69710E-01 ( PROT CYS 148 CB ) 0.55768E-01 ( PROT CYS 148 SG ) 0.55768E-01 ( PROT CYS 148 C ) 0.69710E-01 ( PROT CYS 148 O ) 0.69710E-01 ( PROT LYS 149 N ) 0.69710E-01 ( PROT LYS 149 H ) 0.55768E-01 ( PROT LYS 149 CA ) 0.69710E-01 ( PROT LYS 149 CB ) 0.55768E-01 ( PROT LYS 149 CG ) 0.55768E-01 ( PROT LYS 149 CD ) 0.55768E-01 ( PROT LYS 149 CE ) 0.55768E-01 ( PROT LYS 149 NZ ) 0.55768E-01 ( PROT LYS 149 HZ1 ) 0.55768E-01 ( PROT LYS 149 HZ2 ) 0.55768E-01 ( PROT LYS 149 HZ3 ) 0.55768E-01 ( PROT LYS 149 C ) 0.69710E-01 ( PROT LYS 149 O ) 0.69710E-01 ( PROT ASP 150 N ) 0.69710E-01 ( PROT ASP 150 H ) 0.55768E-01 ( PROT ASP 150 CA ) 0.69710E-01 ( PROT ASP 150 CB ) 0.55768E-01 ( PROT ASP 150 CG ) 0.55768E-01 ( PROT ASP 150 OD1 ) 0.55768E-01 ( PROT ASP 150 OD2 ) 0.55768E-01 ( PROT ASP 150 C ) 0.69710E-01 ( PROT ASP 150 O ) 0.69710E-01 ( PROT ASP 151 N ) 0.69710E-01 ( PROT ASP 151 H ) 0.55768E-01 ( PROT ASP 151 CA ) 0.69710E-01 ( PROT ASP 151 CB ) 0.55768E-01 ( PROT ASP 151 CG ) 0.55768E-01 ( PROT ASP 151 OD1 ) 0.55768E-01 ( PROT ASP 151 OD2 ) 0.55768E-01 ( PROT ASP 151 C ) 0.69710E-01 ( PROT ASP 151 O ) 0.69710E-01 ( PROT GLU 152 N ) 0.69710E-01 ( PROT GLU 152 H ) 0.55768E-01 ( PROT GLU 152 CA ) 0.69710E-01 ( PROT GLU 152 CB ) 0.55768E-01 ( PROT GLU 152 CG ) 0.55768E-01 ( PROT GLU 152 CD ) 0.55768E-01 ( PROT GLU 152 OE1 ) 0.55768E-01 ( PROT GLU 152 OE2 ) 0.55768E-01 ( PROT GLU 152 C ) 0.69710E-01 ( PROT GLU 152 O ) 0.69710E-01 ( PROT PHE 153 N ) 0.69710E-01 ( PROT PHE 153 H ) 0.55768E-01 ( PROT PHE 153 CA ) 0.69710E-01 ( PROT PHE 153 CB ) 0.55768E-01 ( PROT PHE 153 CG ) 0.55768E-01 ( PROT PHE 153 CD1 ) 0.55768E-01 ( PROT PHE 153 CD2 ) 0.55768E-01 ( PROT PHE 153 CE1 ) 0.55768E-01 ( PROT PHE 153 CE2 ) 0.55768E-01 ( PROT PHE 153 CZ ) 0.55768E-01 ( PROT PHE 153 C ) 0.69710E-01 ( PROT PHE 153 O ) 0.69710E-01 ( PROT THR 154 N ) 0.69710E-01 ( PROT THR 154 H ) 0.55768E-01 ( PROT THR 154 CA ) 0.69710E-01 ( PROT THR 154 CB ) 0.55768E-01 ( PROT THR 154 OG1 ) 0.55768E-01 ( PROT THR 154 HG1 ) 0.55768E-01 ( PROT THR 154 CG2 ) 0.55768E-01 ( PROT THR 154 C ) 0.69710E-01 ( PROT THR 154 O ) 0.69710E-01 ( PROT HIS 155 N ) 0.69710E-01 ( PROT HIS 155 H ) 0.55768E-01 ( PROT HIS 155 CA ) 0.69710E-01 ( PROT HIS 155 CB ) 0.55768E-01 ( PROT HIS 155 CG ) 0.55768E-01 ( PROT HIS 155 ND1 ) 0.55768E-01 ( PROT HIS 155 HD1 ) 0.55768E-01 ( PROT HIS 155 CD2 ) 0.55768E-01 ( PROT HIS 155 NE2 ) 0.55768E-01 ( PROT HIS 155 CE1 ) 0.55768E-01 ( PROT HIS 155 C ) 0.69710E-01 ( PROT HIS 155 O ) 0.69710E-01 ( PROT LEU 156 N ) 0.69710E-01 ( PROT LEU 156 H ) 0.55768E-01 ( PROT LEU 156 CA ) 0.69710E-01 ( PROT LEU 156 CB ) 0.55768E-01 ( PROT LEU 156 CG ) 0.55768E-01 ( PROT LEU 156 CD1 ) 0.55768E-01 ( PROT LEU 156 CD2 ) 0.55768E-01 ( PROT LEU 156 C ) 0.69710E-01 ( PROT LEU 156 O ) 0.69710E-01 ( PROT TYR 157 N ) 0.69710E-01 ( PROT TYR 157 H ) 0.55768E-01 ( PROT TYR 157 CA ) 0.69710E-01 ( PROT TYR 157 CB ) 0.55768E-01 ( PROT TYR 157 CG ) 0.55768E-01 ( PROT TYR 157 CD1 ) 0.55768E-01 ( PROT TYR 157 CE1 ) 0.55768E-01 ( PROT TYR 157 CD2 ) 0.55768E-01 ( PROT TYR 157 CE2 ) 0.55768E-01 ( PROT TYR 157 CZ ) 0.55768E-01 ( PROT TYR 157 OH ) 0.55768E-01 ( PROT TYR 157 HH ) 0.55768E-01 ( PROT TYR 157 C ) 0.69710E-01 ( PROT TYR 157 O ) 0.69710E-01 ( PROT THR 158 N ) 0.69710E-01 ( PROT THR 158 H ) 0.55768E-01 ( PROT THR 158 CA ) 0.69710E-01 ( PROT THR 158 CB ) 0.55768E-01 ( PROT THR 158 OG1 ) 0.55768E-01 ( PROT THR 158 HG1 ) 0.55768E-01 ( PROT THR 158 CG2 ) 0.55768E-01 ( PROT THR 158 C ) 0.69710E-01 ( PROT THR 158 O ) 0.69710E-01 ( PROT LEU 159 N ) 0.69710E-01 ( PROT LEU 159 H ) 0.55768E-01 ( PROT LEU 159 CA ) 0.69710E-01 ( PROT LEU 159 CB ) 0.55768E-01 ( PROT LEU 159 CG ) 0.55768E-01 ( PROT LEU 159 CD1 ) 0.55768E-01 ( PROT LEU 159 CD2 ) 0.55768E-01 ( PROT LEU 159 C ) 0.69710E-01 ( PROT LEU 159 O ) 0.69710E-01 ( PROT ILE 160 N ) 0.69710E-01 ( PROT ILE 160 H ) 0.55768E-01 ( PROT ILE 160 CA ) 0.69710E-01 ( PROT ILE 160 CB ) 0.55768E-01 ( PROT ILE 160 CG2 ) 0.55768E-01 ( PROT ILE 160 CG1 ) 0.55768E-01 ( PROT ILE 160 CD ) 0.55768E-01 ( PROT ILE 160 C ) 0.69710E-01 ( PROT ILE 160 O ) 0.69710E-01 ( PROT VAL 161 N ) 0.69710E-01 ( PROT VAL 161 H ) 0.55768E-01 ( PROT VAL 161 CA ) 0.69710E-01 ( PROT VAL 161 CB ) 0.55768E-01 ( PROT VAL 161 CG1 ) 0.55768E-01 ( PROT VAL 161 CG2 ) 0.55768E-01 ( PROT VAL 161 C ) 0.69710E-01 ( PROT VAL 161 O ) 0.69710E-01 ( PROT ARG 162 N ) 0.69710E-01 ( PROT ARG 162 H ) 0.55768E-01 ( PROT ARG 162 CA ) 0.69710E-01 ( PROT ARG 162 CB ) 0.55768E-01 ( PROT ARG 162 CG ) 0.55768E-01 ( PROT ARG 162 CD ) 0.55768E-01 ( PROT ARG 162 NE ) 0.55768E-01 ( PROT ARG 162 HE ) 0.55768E-01 ( PROT ARG 162 CZ ) 0.55768E-01 ( PROT ARG 162 NH1 ) 0.55768E-01 ( PROT ARG 162 HH11 ) 0.55768E-01 ( PROT ARG 162 HH12 ) 0.55768E-01 ( PROT ARG 162 NH2 ) 0.55768E-01 ( PROT ARG 162 HH21 ) 0.55768E-01 ( PROT ARG 162 HH22 ) 0.55768E-01 ( PROT ARG 162 C ) 0.69710E-01 ( PROT ARG 162 O ) 0.69710E-01 ( PROT PRO 163 N ) 0.69710E-01 ( PROT PRO 163 CD ) 0.55768E-01 ( PROT PRO 163 CA ) 0.69710E-01 ( PROT PRO 163 CB ) 0.55768E-01 ( PROT PRO 163 CG ) 0.55768E-01 ( PROT PRO 163 C ) 0.69710E-01 ( PROT PRO 163 O ) 0.69710E-01 ( PROT ASP 164 N ) 0.69710E-01 ( PROT ASP 164 H ) 0.55768E-01 ( PROT ASP 164 CA ) 0.69710E-01 ( PROT ASP 164 CB ) 0.55768E-01 ( PROT ASP 164 CG ) 0.55768E-01 ( PROT ASP 164 OD1 ) 0.55768E-01 ( PROT ASP 164 OD2 ) 0.55768E-01 ( PROT ASP 164 C ) 0.69710E-01 ( PROT ASP 164 O ) 0.69710E-01 ( PROT ASN 165 N ) 0.69710E-01 ( PROT ASN 165 H ) 0.55768E-01 ( PROT ASN 165 CA ) 0.69710E-01 ( PROT ASN 165 CB ) 0.55768E-01 ( PROT ASN 165 CG ) 0.55768E-01 ( PROT ASN 165 OD1 ) 0.55768E-01 ( PROT ASN 165 ND2 ) 0.55768E-01 ( PROT ASN 165 HD21 ) 0.55768E-01 ( PROT ASN 165 HD22 ) 0.55768E-01 ( PROT ASN 165 C ) 0.69710E-01 ( PROT ASN 165 O ) 0.69710E-01 ( PROT THR 166 N ) 0.69710E-01 ( PROT THR 166 H ) 0.55768E-01 ( PROT THR 166 CA ) 0.69710E-01 ( PROT THR 166 CB ) 0.55768E-01 ( PROT THR 166 OG1 ) 0.55768E-01 ( PROT THR 166 HG1 ) 0.55768E-01 ( PROT THR 166 CG2 ) 0.55768E-01 ( PROT THR 166 C ) 0.69710E-01 ( PROT THR 166 O ) 0.69710E-01 ( PROT TYR 167 N ) 0.69710E-01 ( PROT TYR 167 H ) 0.55768E-01 ( PROT TYR 167 CA ) 0.69710E-01 ( PROT TYR 167 CB ) 0.55768E-01 ( PROT TYR 167 CG ) 0.55768E-01 ( PROT TYR 167 CD1 ) 0.55768E-01 ( PROT TYR 167 CE1 ) 0.55768E-01 ( PROT TYR 167 CD2 ) 0.55768E-01 ( PROT TYR 167 CE2 ) 0.55768E-01 ( PROT TYR 167 CZ ) 0.55768E-01 ( PROT TYR 167 OH ) 0.55768E-01 ( PROT TYR 167 HH ) 0.55768E-01 ( PROT TYR 167 C ) 0.69710E-01 ( PROT TYR 167 O ) 0.69710E-01 ( PROT GLU 168 N ) 0.69710E-01 ( PROT GLU 168 H ) 0.55768E-01 ( PROT GLU 168 CA ) 0.69710E-01 ( PROT GLU 168 CB ) 0.55768E-01 ( PROT GLU 168 CG ) 0.55768E-01 ( PROT GLU 168 CD ) 0.55768E-01 ( PROT GLU 168 OE1 ) 0.55768E-01 ( PROT GLU 168 OE2 ) 0.55768E-01 ( PROT GLU 168 C ) 0.69710E-01 ( PROT GLU 168 O ) 0.69710E-01 ( PROT VAL 169 N ) 0.69710E-01 ( PROT VAL 169 H ) 0.55768E-01 ( PROT VAL 169 CA ) 0.69710E-01 ( PROT VAL 169 CB ) 0.55768E-01 ( PROT VAL 169 CG1 ) 0.55768E-01 ( PROT VAL 169 CG2 ) 0.55768E-01 ( PROT VAL 169 C ) 0.69710E-01 ( PROT VAL 169 O ) 0.69710E-01 ( PROT LYS 170 N ) 0.69710E-01 ( PROT LYS 170 H ) 0.55768E-01 ( PROT LYS 170 CA ) 0.69710E-01 ( PROT LYS 170 CB ) 0.55768E-01 ( PROT LYS 170 CG ) 0.55768E-01 ( PROT LYS 170 CD ) 0.55768E-01 ( PROT LYS 170 CE ) 0.55768E-01 ( PROT LYS 170 NZ ) 0.55768E-01 ( PROT LYS 170 HZ1 ) 0.55768E-01 ( PROT LYS 170 HZ2 ) 0.55768E-01 ( PROT LYS 170 HZ3 ) 0.55768E-01 ( PROT LYS 170 C ) 0.69710E-01 ( PROT LYS 170 O ) 0.69710E-01 ( PROT ILE 171 N ) 0.69710E-01 ( PROT ILE 171 H ) 0.55768E-01 ( PROT ILE 171 CA ) 0.69710E-01 ( PROT ILE 171 CB ) 0.55768E-01 ( PROT ILE 171 CG2 ) 0.55768E-01 ( PROT ILE 171 CG1 ) 0.55768E-01 ( PROT ILE 171 CD ) 0.55768E-01 ( PROT ILE 171 C ) 0.69710E-01 ( PROT ILE 171 O ) 0.69710E-01 ( PROT ASP 172 N ) 0.69710E-01 ( PROT ASP 172 H ) 0.55768E-01 ( PROT ASP 172 CA ) 0.69710E-01 ( PROT ASP 172 CB ) 0.55768E-01 ( PROT ASP 172 CG ) 0.55768E-01 ( PROT ASP 172 OD1 ) 0.55768E-01 ( PROT ASP 172 OD2 ) 0.55768E-01 ( PROT ASP 172 C ) 0.69710E-01 ( PROT ASP 172 O ) 0.69710E-01 ( PROT ASN 173 N ) 0.69710E-01 ( PROT ASN 173 H ) 0.55768E-01 ( PROT ASN 173 CA ) 0.69710E-01 ( PROT ASN 173 CB ) 0.55768E-01 ( PROT ASN 173 CG ) 0.55768E-01 ( PROT ASN 173 OD1 ) 0.55768E-01 ( PROT ASN 173 ND2 ) 0.55768E-01 ( PROT ASN 173 HD21 ) 0.55768E-01 ( PROT ASN 173 HD22 ) 0.55768E-01 ( PROT ASN 173 C ) 0.69710E-01 ( PROT ASN 173 O ) 0.69710E-01 ( PROT SER 174 N ) 0.69710E-01 ( PROT SER 174 H ) 0.55768E-01 ( PROT SER 174 CA ) 0.69710E-01 ( PROT SER 174 CB ) 0.55768E-01 ( PROT SER 174 OG ) 0.55768E-01 ( PROT SER 174 HG ) 0.55768E-01 ( PROT SER 174 C ) 0.69710E-01 ( PROT SER 174 O ) 0.69710E-01 ( PROT GLN 175 N ) 0.69710E-01 ( PROT GLN 175 H ) 0.55768E-01 ( PROT GLN 175 CA ) 0.69710E-01 ( PROT GLN 175 CB ) 0.55768E-01 ( PROT GLN 175 CG ) 0.55768E-01 ( PROT GLN 175 CD ) 0.55768E-01 ( PROT GLN 175 OE1 ) 0.55768E-01 ( PROT GLN 175 NE2 ) 0.55768E-01 ( PROT GLN 175 HE21 ) 0.55768E-01 ( PROT GLN 175 HE22 ) 0.55768E-01 ( PROT GLN 175 C ) 0.69710E-01 ( PROT GLN 175 O ) 0.69710E-01 ( PROT VAL 176 N ) 0.69710E-01 ( PROT VAL 176 H ) 0.55768E-01 ( PROT VAL 176 CA ) 0.69710E-01 ( PROT VAL 176 CB ) 0.55768E-01 ( PROT VAL 176 CG1 ) 0.55768E-01 ( PROT VAL 176 CG2 ) 0.55768E-01 ( PROT VAL 176 C ) 0.69710E-01 ( PROT VAL 176 O ) 0.69710E-01 ( PROT GLU 177 N ) 0.69710E-01 ( PROT GLU 177 H ) 0.55768E-01 ( PROT GLU 177 CA ) 0.69710E-01 ( PROT GLU 177 CB ) 0.55768E-01 ( PROT GLU 177 CG ) 0.55768E-01 ( PROT GLU 177 CD ) 0.55768E-01 ( PROT GLU 177 OE1 ) 0.55768E-01 ( PROT GLU 177 OE2 ) 0.55768E-01 ( PROT GLU 177 C ) 0.69710E-01 ( PROT GLU 177 O ) 0.69710E-01 ( PROT SER 178 N ) 0.69710E-01 ( PROT SER 178 H ) 0.55768E-01 ( PROT SER 178 CA ) 0.69710E-01 ( PROT SER 178 CB ) 0.55768E-01 ( PROT SER 178 OG ) 0.55768E-01 ( PROT SER 178 HG ) 0.55768E-01 ( PROT SER 178 C ) 0.69710E-01 ( PROT SER 178 O ) 0.69710E-01 ( PROT GLY 179 N ) 0.69710E-01 ( PROT GLY 179 H ) 0.55768E-01 ( PROT GLY 179 CA ) 0.69710E-01 ( PROT GLY 179 C ) 0.69710E-01 ( PROT GLY 179 O ) 0.69710E-01 ( PROT SER 180 N ) 0.69710E-01 ( PROT SER 180 H ) 0.55768E-01 ( PROT SER 180 CA ) 0.69710E-01 ( PROT SER 180 CB ) 0.55768E-01 ( PROT SER 180 OG ) 0.55768E-01 ( PROT SER 180 HG ) 0.55768E-01 ( PROT SER 180 C ) 0.69710E-01 ( PROT SER 180 O ) 0.69710E-01 ( PROT LEU 181 N ) 0.69710E-01 ( PROT LEU 181 H ) 0.55768E-01 ( PROT LEU 181 CA ) 0.69710E-01 ( PROT LEU 181 CB ) 0.55768E-01 ( PROT LEU 181 CG ) 0.55768E-01 ( PROT LEU 181 CD1 ) 0.55768E-01 ( PROT LEU 181 CD2 ) 0.55768E-01 ( PROT LEU 181 C ) 0.69710E-01 ( PROT LEU 181 O ) 0.69710E-01 ( PROT GLU 182 N ) 0.69710E-01 ( PROT GLU 182 H ) 0.55768E-01 ( PROT GLU 182 CA ) 0.69710E-01 ( PROT GLU 182 CB ) 0.55768E-01 ( PROT GLU 182 CG ) 0.55768E-01 ( PROT GLU 182 CD ) 0.55768E-01 ( PROT GLU 182 OE1 ) 0.55768E-01 ( PROT GLU 182 OE2 ) 0.55768E-01 ( PROT GLU 182 C ) 0.69710E-01 ( PROT GLU 182 O ) 0.69710E-01 ( PROT ASP 183 N ) 0.69710E-01 ( PROT ASP 183 H ) 0.55768E-01 ( PROT ASP 183 CA ) 0.69710E-01 ( PROT ASP 183 CB ) 0.55768E-01 ( PROT ASP 183 CG ) 0.55768E-01 ( PROT ASP 183 OD1 ) 0.55768E-01 ( PROT ASP 183 OD2 ) 0.55768E-01 ( PROT ASP 183 C ) 0.69710E-01 ( PROT ASP 183 O ) 0.69710E-01 ( PROT ASP 184 N ) 0.69710E-01 ( PROT ASP 184 H ) 0.55768E-01 ( PROT ASP 184 CA ) 0.69710E-01 ( PROT ASP 184 CB ) 0.55768E-01 ( PROT ASP 184 CG ) 0.55768E-01 ( PROT ASP 184 OD1 ) 0.55768E-01 ( PROT ASP 184 OD2 ) 0.55768E-01 ( PROT ASP 184 C ) 0.69710E-01 ( PROT ASP 184 O ) 0.69710E-01 ( PROT TRP 185 N ) 0.69710E-01 ( PROT TRP 185 H ) 0.55768E-01 ( PROT TRP 185 CA ) 0.69710E-01 ( PROT TRP 185 CB ) 0.55768E-01 ( PROT TRP 185 CG ) 0.55768E-01 ( PROT TRP 185 CD2 ) 0.55768E-01 ( PROT TRP 185 CE2 ) 0.55768E-01 ( PROT TRP 185 CE3 ) 0.55768E-01 ( PROT TRP 185 CD1 ) 0.55768E-01 ( PROT TRP 185 NE1 ) 0.55768E-01 ( PROT TRP 185 HE1 ) 0.55768E-01 ( PROT TRP 185 CZ2 ) 0.55768E-01 ( PROT TRP 185 CZ3 ) 0.55768E-01 ( PROT TRP 185 CH2 ) 0.55768E-01 ( PROT TRP 185 C ) 0.69710E-01 ( PROT TRP 185 O ) 0.69710E-01 ( PROT ASP 186 N ) 0.69710E-01 ( PROT ASP 186 H ) 0.55768E-01 ( PROT ASP 186 CA ) 0.69710E-01 ( PROT ASP 186 CB ) 0.55768E-01 ( PROT ASP 186 CG ) 0.55768E-01 ( PROT ASP 186 OD1 ) 0.55768E-01 ( PROT ASP 186 OD2 ) 0.55768E-01 ( PROT ASP 186 C ) 0.69710E-01 ( PROT ASP 186 O ) 0.69710E-01 ( PROT PHE 187 N ) 0.69710E-01 ( PROT PHE 187 H ) 0.55768E-01 ( PROT PHE 187 CA ) 0.69710E-01 ( PROT PHE 187 CB ) 0.55768E-01 ( PROT PHE 187 CG ) 0.55768E-01 ( PROT PHE 187 CD1 ) 0.55768E-01 ( PROT PHE 187 CD2 ) 0.55768E-01 ( PROT PHE 187 CE1 ) 0.55768E-01 ( PROT PHE 187 CE2 ) 0.55768E-01 ( PROT PHE 187 CZ ) 0.55768E-01 ( PROT PHE 187 C ) 0.69710E-01 ( PROT PHE 187 O ) 0.69710E-01 ( PROT PRO 188 N ) 0.69710E-01 ( PROT PRO 188 CD ) 0.55768E-01 ( PROT PRO 188 CA ) 0.69710E-01 ( PROT PRO 188 CB ) 0.55768E-01 ( PROT PRO 188 CG ) 0.55768E-01 ( PROT PRO 188 C ) 0.69710E-01 ( PROT PRO 188 O ) 0.69710E-01 ( PROT SER 189 N ) 0.69710E-01 ( PROT SER 189 H ) 0.55768E-01 ( PROT SER 189 CA ) 0.69710E-01 ( PROT SER 189 CB ) 0.55768E-01 ( PROT SER 189 OG ) 0.55768E-01 ( PROT SER 189 HG ) 0.55768E-01 ( PROT SER 189 C ) 0.69710E-01 ( PROT SER 189 O ) 0.69710E-01 ( PROT ILE 190 N ) 0.69710E-01 ( PROT ILE 190 H ) 0.55768E-01 ( PROT ILE 190 CA ) 0.69710E-01 ( PROT ILE 190 CB ) 0.55768E-01 ( PROT ILE 190 CG2 ) 0.55768E-01 ( PROT ILE 190 CG1 ) 0.55768E-01 ( PROT ILE 190 CD ) 0.55768E-01 ( PROT ILE 190 C ) 0.69710E-01 ( PROT ILE 190 O ) 0.69710E-01 ( PROT TYR 191 N ) 0.69710E-01 ( PROT TYR 191 H ) 0.55768E-01 ( PROT TYR 191 CA ) 0.69710E-01 ( PROT TYR 191 CB ) 0.55768E-01 ( PROT TYR 191 CG ) 0.55768E-01 ( PROT TYR 191 CD1 ) 0.55768E-01 ( PROT TYR 191 CE1 ) 0.55768E-01 ( PROT TYR 191 CD2 ) 0.55768E-01 ( PROT TYR 191 CE2 ) 0.55768E-01 ( PROT TYR 191 CZ ) 0.55768E-01 ( PROT TYR 191 OH ) 0.55768E-01 ( PROT TYR 191 HH ) 0.55768E-01 ( PROT TYR 191 C ) 0.69710E-01 ( PROT TYR 191 O ) 0.69710E-01 ( PROT ALA 192 N ) 0.69710E-01 ( PROT ALA 192 H ) 0.55768E-01 ( PROT ALA 192 CA ) 0.69710E-01 ( PROT ALA 192 CB ) 0.55768E-01 ( PROT ALA 192 C ) 0.69710E-01 ( PROT ALA 192 O ) 0.69710E-01 ( PROT TYR 193 N ) 0.69710E-01 ( PROT TYR 193 H ) 0.55768E-01 ( PROT TYR 193 CA ) 0.69710E-01 ( PROT TYR 193 CB ) 0.55768E-01 ( PROT TYR 193 CG ) 0.55768E-01 ( PROT TYR 193 CD1 ) 0.55768E-01 ( PROT TYR 193 CE1 ) 0.55768E-01 ( PROT TYR 193 CD2 ) 0.55768E-01 ( PROT TYR 193 CE2 ) 0.55768E-01 ( PROT TYR 193 CZ ) 0.55768E-01 ( PROT TYR 193 OH ) 0.55768E-01 ( PROT TYR 193 HH ) 0.55768E-01 ( PROT TYR 193 C ) 0.69710E-01 ( PROT TYR 193 O ) 0.69710E-01 ( PROT ASP 194 N ) 0.69710E-01 ( PROT ASP 194 H ) 0.55768E-01 ( PROT ASP 194 CA ) 0.69710E-01 ( PROT ASP 194 CB ) 0.55768E-01 ( PROT ASP 194 CG ) 0.55768E-01 ( PROT ASP 194 OD1 ) 0.55768E-01 ( PROT ASP 194 OD2 ) 0.55768E-01 ( PROT ASP 194 C ) 0.69710E-01 ( PROT ASP 194 O ) 0.69710E-01 ( PROT ASN 195 N ) 0.69710E-01 ( PROT ASN 195 H ) 0.55768E-01 ( PROT ASN 195 CA ) 0.69710E-01 ( PROT ASN 195 CB ) 0.55768E-01 ( PROT ASN 195 CG ) 0.55768E-01 ( PROT ASN 195 OD1 ) 0.55768E-01 ( PROT ASN 195 ND2 ) 0.55768E-01 ( PROT ASN 195 HD21 ) 0.55768E-01 ( PROT ASN 195 HD22 ) 0.55768E-01 ( PROT ASN 195 C ) 0.69710E-01 ( PROT ASN 195 O ) 0.69710E-01 ( PROT PHE 196 N ) 0.69710E-01 ( PROT PHE 196 H ) 0.55768E-01 ( PROT PHE 196 CA ) 0.69710E-01 ( PROT PHE 196 CB ) 0.55768E-01 ( PROT PHE 196 CG ) 0.55768E-01 ( PROT PHE 196 CD1 ) 0.55768E-01 ( PROT PHE 196 CD2 ) 0.55768E-01 ( PROT PHE 196 CE1 ) 0.55768E-01 ( PROT PHE 196 CE2 ) 0.55768E-01 ( PROT PHE 196 CZ ) 0.55768E-01 ( PROT PHE 196 C ) 0.69710E-01 ( PROT PHE 196 O ) 0.69710E-01 ( PROT GLY 197 N ) 0.69710E-01 ( PROT GLY 197 H ) 0.55768E-01 ( PROT GLY 197 CA ) 0.69710E-01 ( PROT GLY 197 C ) 0.69710E-01 ( PROT GLY 197 O ) 0.69710E-01 ( PROT VAL 198 N ) 0.69710E-01 ( PROT VAL 198 H ) 0.55768E-01 ( PROT VAL 198 CA ) 0.69710E-01 ( PROT VAL 198 CB ) 0.55768E-01 ( PROT VAL 198 CG1 ) 0.55768E-01 ( PROT VAL 198 CG2 ) 0.55768E-01 ( PROT VAL 198 C ) 0.69710E-01 ( PROT VAL 198 O ) 0.69710E-01 ( PROT LEU 199 N ) 0.69710E-01 ( PROT LEU 199 H ) 0.55768E-01 ( PROT LEU 199 CA ) 0.69710E-01 ( PROT LEU 199 CB ) 0.55768E-01 ( PROT LEU 199 CG ) 0.55768E-01 ( PROT LEU 199 CD1 ) 0.55768E-01 ( PROT LEU 199 CD2 ) 0.55768E-01 ( PROT LEU 199 C ) 0.69710E-01 ( PROT LEU 199 O ) 0.69710E-01 ( PROT GLY 200 N ) 0.69710E-01 ( PROT GLY 200 H ) 0.55768E-01 ( PROT GLY 200 CA ) 0.69710E-01 ( PROT GLY 200 C ) 0.69710E-01 ( PROT GLY 200 O ) 0.69710E-01 ( PROT LEU 201 N ) 0.69710E-01 ( PROT LEU 201 H ) 0.55768E-01 ( PROT LEU 201 CA ) 0.69710E-01 ( PROT LEU 201 CB ) 0.55768E-01 ( PROT LEU 201 CG ) 0.55768E-01 ( PROT LEU 201 CD1 ) 0.55768E-01 ( PROT LEU 201 CD2 ) 0.55768E-01 ( PROT LEU 201 C ) 0.69710E-01 ( PROT LEU 201 O ) 0.69710E-01 ( PROT ASP 202 N ) 0.69710E-01 ( PROT ASP 202 H ) 0.55768E-01 ( PROT ASP 202 CA ) 0.69710E-01 ( PROT ASP 202 CB ) 0.55768E-01 ( PROT ASP 202 CG ) 0.55768E-01 ( PROT ASP 202 OD1 ) 0.55768E-01 ( PROT ASP 202 OD2 ) 0.55768E-01 ( PROT ASP 202 C ) 0.69710E-01 ( PROT ASP 202 O ) 0.69710E-01 ( PROT LEU 203 N ) 0.69710E-01 ( PROT LEU 203 H ) 0.55768E-01 ( PROT LEU 203 CA ) 0.69710E-01 ( PROT LEU 203 CB ) 0.55768E-01 ( PROT LEU 203 CG ) 0.55768E-01 ( PROT LEU 203 CD1 ) 0.55768E-01 ( PROT LEU 203 CD2 ) 0.55768E-01 ( PROT LEU 203 C ) 0.69710E-01 ( PROT LEU 203 O ) 0.69710E-01 ( PROT TRP 204 N ) 0.69710E-01 ( PROT TRP 204 H ) 0.55768E-01 ( PROT TRP 204 CA ) 0.69710E-01 ( PROT TRP 204 CB ) 0.55768E-01 ( PROT TRP 204 CG ) 0.55768E-01 ( PROT TRP 204 CD2 ) 0.55768E-01 ( PROT TRP 204 CE2 ) 0.55768E-01 ( PROT TRP 204 CE3 ) 0.55768E-01 ( PROT TRP 204 CD1 ) 0.55768E-01 ( PROT TRP 204 NE1 ) 0.55768E-01 ( PROT TRP 204 HE1 ) 0.55768E-01 ( PROT TRP 204 CZ2 ) 0.55768E-01 ( PROT TRP 204 CZ3 ) 0.55768E-01 ( PROT TRP 204 CH2 ) 0.55768E-01 ( PROT TRP 204 C ) 0.69710E-01 ( PROT TRP 204 O ) 0.69710E-01 ( PROT GLN 205 N ) 0.69710E-01 ( PROT GLN 205 H ) 0.55768E-01 ( PROT GLN 205 CA ) 0.69710E-01 ( PROT GLN 205 CB ) 0.55768E-01 ( PROT GLN 205 CG ) 0.55768E-01 ( PROT GLN 205 CD ) 0.55768E-01 ( PROT GLN 205 OE1 ) 0.55768E-01 ( PROT GLN 205 NE2 ) 0.55768E-01 ( PROT GLN 205 HE21 ) 0.55768E-01 ( PROT GLN 205 HE22 ) 0.55768E-01 ( PROT GLN 205 C ) 0.69710E-01 ( PROT GLN 205 O ) 0.69710E-01 ( PROT VAL 206 N ) 0.69710E-01 ( PROT VAL 206 H ) 0.55768E-01 ( PROT VAL 206 CA ) 0.69710E-01 ( PROT VAL 206 CB ) 0.55768E-01 ( PROT VAL 206 CG1 ) 0.55768E-01 ( PROT VAL 206 CG2 ) 0.55768E-01 ( PROT VAL 206 C ) 0.69710E-01 ( PROT VAL 206 O ) 0.69710E-01 ( PROT LYS 207 N ) 0.69710E-01 ( PROT LYS 207 H ) 0.55768E-01 ( PROT LYS 207 CA ) 0.69710E-01 ( PROT LYS 207 CB ) 0.55768E-01 ( PROT LYS 207 CG ) 0.55768E-01 ( PROT LYS 207 CD ) 0.55768E-01 ( PROT LYS 207 CE ) 0.55768E-01 ( PROT LYS 207 NZ ) 0.55768E-01 ( PROT LYS 207 HZ1 ) 0.55768E-01 ( PROT LYS 207 HZ2 ) 0.55768E-01 ( PROT LYS 207 HZ3 ) 0.55768E-01 ( PROT LYS 207 C ) 0.69710E-01 ( PROT LYS 207 O ) 0.69710E-01 ( PROT SER 208 N ) 0.69710E-01 ( PROT SER 208 H ) 0.55768E-01 ( PROT SER 208 CA ) 0.69710E-01 ( PROT SER 208 CB ) 0.55768E-01 ( PROT SER 208 OG ) 0.55768E-01 ( PROT SER 208 HG ) 0.55768E-01 ( PROT SER 208 C ) 0.69710E-01 ( PROT SER 208 O ) 0.69710E-01 ( PROT GLY 209 N ) 0.69710E-01 ( PROT GLY 209 H ) 0.55768E-01 ( PROT GLY 209 CA ) 0.69710E-01 ( PROT GLY 209 C ) 0.69710E-01 ( PROT GLY 209 O ) 0.69710E-01 ( PROT THR 210 N ) 0.69710E-01 ( PROT THR 210 H ) 0.55768E-01 ( PROT THR 210 CA ) 0.69710E-01 ( PROT THR 210 CB ) 0.55768E-01 ( PROT THR 210 OG1 ) 0.55768E-01 ( PROT THR 210 HG1 ) 0.55768E-01 ( PROT THR 210 CG2 ) 0.55768E-01 ( PROT THR 210 C ) 0.69710E-01 ( PROT THR 210 O ) 0.69710E-01 ( PROT ILE 211 N ) 0.69710E-01 ( PROT ILE 211 H ) 0.55768E-01 ( PROT ILE 211 CA ) 0.69710E-01 ( PROT ILE 211 CB ) 0.55768E-01 ( PROT ILE 211 CG2 ) 0.55768E-01 ( PROT ILE 211 CG1 ) 0.55768E-01 ( PROT ILE 211 CD ) 0.55768E-01 ( PROT ILE 211 C ) 0.69710E-01 ( PROT ILE 211 O ) 0.69710E-01 ( PROT PHE 212 N ) 0.69710E-01 ( PROT PHE 212 H ) 0.55768E-01 ( PROT PHE 212 CA ) 0.69710E-01 ( PROT PHE 212 CB ) 0.55768E-01 ( PROT PHE 212 CG ) 0.55768E-01 ( PROT PHE 212 CD1 ) 0.55768E-01 ( PROT PHE 212 CD2 ) 0.55768E-01 ( PROT PHE 212 CE1 ) 0.55768E-01 ( PROT PHE 212 CE2 ) 0.55768E-01 ( PROT PHE 212 CZ ) 0.55768E-01 ( PROT PHE 212 C ) 0.69710E-01 ( PROT PHE 212 O ) 0.69710E-01 ( PROT ASP 213 N ) 0.69710E-01 ( PROT ASP 213 H ) 0.55768E-01 ( PROT ASP 213 CA ) 0.69710E-01 ( PROT ASP 213 CB ) 0.55768E-01 ( PROT ASP 213 CG ) 0.55768E-01 ( PROT ASP 213 OD1 ) 0.55768E-01 ( PROT ASP 213 OD2 ) 0.55768E-01 ( PROT ASP 213 C ) 0.69710E-01 ( PROT ASP 213 O ) 0.69710E-01 ( PROT ASN 214 N ) 0.69710E-01 ( PROT ASN 214 H ) 0.55768E-01 ( PROT ASN 214 CA ) 0.69710E-01 ( PROT ASN 214 CB ) 0.55768E-01 ( PROT ASN 214 CG ) 0.55768E-01 ( PROT ASN 214 OD1 ) 0.55768E-01 ( PROT ASN 214 ND2 ) 0.55768E-01 ( PROT ASN 214 HD21 ) 0.55768E-01 ( PROT ASN 214 HD22 ) 0.55768E-01 ( PROT ASN 214 C ) 0.69710E-01 ( PROT ASN 214 O ) 0.69710E-01 ( PROT PHE 215 N ) 0.69710E-01 ( PROT PHE 215 H ) 0.55768E-01 ( PROT PHE 215 CA ) 0.69710E-01 ( PROT PHE 215 CB ) 0.55768E-01 ( PROT PHE 215 CG ) 0.55768E-01 ( PROT PHE 215 CD1 ) 0.55768E-01 ( PROT PHE 215 CD2 ) 0.55768E-01 ( PROT PHE 215 CE1 ) 0.55768E-01 ( PROT PHE 215 CE2 ) 0.55768E-01 ( PROT PHE 215 CZ ) 0.55768E-01 ( PROT PHE 215 C ) 0.69710E-01 ( PROT PHE 215 O ) 0.69710E-01 ( PROT LEU 216 N ) 0.69710E-01 ( PROT LEU 216 H ) 0.55768E-01 ( PROT LEU 216 CA ) 0.69710E-01 ( PROT LEU 216 CB ) 0.55768E-01 ( PROT LEU 216 CG ) 0.55768E-01 ( PROT LEU 216 CD1 ) 0.55768E-01 ( PROT LEU 216 CD2 ) 0.55768E-01 ( PROT LEU 216 C ) 0.69710E-01 ( PROT LEU 216 O ) 0.69710E-01 ( PROT ILE 217 N ) 0.69710E-01 ( PROT ILE 217 H ) 0.55768E-01 ( PROT ILE 217 CA ) 0.69710E-01 ( PROT ILE 217 CB ) 0.55768E-01 ( PROT ILE 217 CG2 ) 0.55768E-01 ( PROT ILE 217 CG1 ) 0.55768E-01 ( PROT ILE 217 CD ) 0.55768E-01 ( PROT ILE 217 C ) 0.69710E-01 ( PROT ILE 217 O ) 0.69710E-01 ( PROT THR 218 N ) 0.69710E-01 ( PROT THR 218 H ) 0.55768E-01 ( PROT THR 218 CA ) 0.69710E-01 ( PROT THR 218 CB ) 0.55768E-01 ( PROT THR 218 OG1 ) 0.55768E-01 ( PROT THR 218 HG1 ) 0.55768E-01 ( PROT THR 218 CG2 ) 0.55768E-01 ( PROT THR 218 C ) 0.69710E-01 ( PROT THR 218 O ) 0.69710E-01 ( PROT ASN 219 N ) 0.69710E-01 ( PROT ASN 219 H ) 0.55768E-01 ( PROT ASN 219 CA ) 0.69710E-01 ( PROT ASN 219 CB ) 0.55768E-01 ( PROT ASN 219 CG ) 0.55768E-01 ( PROT ASN 219 OD1 ) 0.55768E-01 ( PROT ASN 219 ND2 ) 0.55768E-01 ( PROT ASN 219 HD21 ) 0.55768E-01 ( PROT ASN 219 HD22 ) 0.55768E-01 ( PROT ASN 219 C ) 0.69710E-01 ( PROT ASN 219 O ) 0.69710E-01 ( PROT ASP 220 N ) 0.69710E-01 ( PROT ASP 220 H ) 0.55768E-01 ( PROT ASP 220 CA ) 0.69710E-01 ( PROT ASP 220 CB ) 0.55768E-01 ( PROT ASP 220 CG ) 0.55768E-01 ( PROT ASP 220 OD1 ) 0.55768E-01 ( PROT ASP 220 OD2 ) 0.55768E-01 ( PROT ASP 220 C ) 0.69710E-01 ( PROT ASP 220 O ) 0.69710E-01 ( PROT GLU 221 N ) 0.69710E-01 ( PROT GLU 221 H ) 0.55768E-01 ( PROT GLU 221 CA ) 0.69710E-01 ( PROT GLU 221 CB ) 0.55768E-01 ( PROT GLU 221 CG ) 0.55768E-01 ( PROT GLU 221 CD ) 0.55768E-01 ( PROT GLU 221 OE1 ) 0.55768E-01 ( PROT GLU 221 OE2 ) 0.55768E-01 ( PROT GLU 221 C ) 0.69710E-01 ( PROT GLU 221 O ) 0.69710E-01 ( PROT ALA 222 N ) 0.69710E-01 ( PROT ALA 222 H ) 0.55768E-01 ( PROT ALA 222 CA ) 0.69710E-01 ( PROT ALA 222 CB ) 0.55768E-01 ( PROT ALA 222 C ) 0.69710E-01 ( PROT ALA 222 O ) 0.69710E-01 ( PROT TYR 223 N ) 0.69710E-01 ( PROT TYR 223 H ) 0.55768E-01 ( PROT TYR 223 CA ) 0.69710E-01 ( PROT TYR 223 CB ) 0.55768E-01 ( PROT TYR 223 CG ) 0.55768E-01 ( PROT TYR 223 CD1 ) 0.55768E-01 ( PROT TYR 223 CE1 ) 0.55768E-01 ( PROT TYR 223 CD2 ) 0.55768E-01 ( PROT TYR 223 CE2 ) 0.55768E-01 ( PROT TYR 223 CZ ) 0.55768E-01 ( PROT TYR 223 OH ) 0.55768E-01 ( PROT TYR 223 HH ) 0.55768E-01 ( PROT TYR 223 C ) 0.69710E-01 ( PROT TYR 223 O ) 0.69710E-01 ( PROT ALA 224 N ) 0.69710E-01 ( PROT ALA 224 H ) 0.55768E-01 ( PROT ALA 224 CA ) 0.69710E-01 ( PROT ALA 224 CB ) 0.55768E-01 ( PROT ALA 224 C ) 0.69710E-01 ( PROT ALA 224 O ) 0.69710E-01 ( PROT GLU 225 N ) 0.69710E-01 ( PROT GLU 225 H ) 0.55768E-01 ( PROT GLU 225 CA ) 0.69710E-01 ( PROT GLU 225 CB ) 0.55768E-01 ( PROT GLU 225 CG ) 0.55768E-01 ( PROT GLU 225 CD ) 0.55768E-01 ( PROT GLU 225 OE1 ) 0.55768E-01 ( PROT GLU 225 OE2 ) 0.55768E-01 ( PROT GLU 225 C ) 0.69710E-01 ( PROT GLU 225 O ) 0.69710E-01 ( PROT GLU 226 N ) 0.69710E-01 ( PROT GLU 226 H ) 0.55768E-01 ( PROT GLU 226 CA ) 0.69710E-01 ( PROT GLU 226 CB ) 0.55768E-01 ( PROT GLU 226 CG ) 0.55768E-01 ( PROT GLU 226 CD ) 0.55768E-01 ( PROT GLU 226 OE1 ) 0.55768E-01 ( PROT GLU 226 OE2 ) 0.55768E-01 ( PROT GLU 226 C ) 0.69710E-01 ( PROT GLU 226 O ) 0.69710E-01 ( PROT PHE 227 N ) 0.69710E-01 ( PROT PHE 227 H ) 0.55768E-01 ( PROT PHE 227 CA ) 0.69710E-01 ( PROT PHE 227 CB ) 0.55768E-01 ( PROT PHE 227 CG ) 0.55768E-01 ( PROT PHE 227 CD1 ) 0.55768E-01 ( PROT PHE 227 CD2 ) 0.55768E-01 ( PROT PHE 227 CE1 ) 0.55768E-01 ( PROT PHE 227 CE2 ) 0.55768E-01 ( PROT PHE 227 CZ ) 0.55768E-01 ( PROT PHE 227 C ) 0.69710E-01 ( PROT PHE 227 O ) 0.69710E-01 ( PROT GLY 228 N ) 0.69710E-01 ( PROT GLY 228 H ) 0.55768E-01 ( PROT GLY 228 CA ) 0.69710E-01 ( PROT GLY 228 C ) 0.69710E-01 ( PROT GLY 228 O ) 0.69710E-01 ( PROT ASN 229 N ) 0.69710E-01 ( PROT ASN 229 H ) 0.55768E-01 ( PROT ASN 229 CA ) 0.69710E-01 ( PROT ASN 229 CB ) 0.55768E-01 ( PROT ASN 229 CG ) 0.55768E-01 ( PROT ASN 229 OD1 ) 0.55768E-01 ( PROT ASN 229 ND2 ) 0.55768E-01 ( PROT ASN 229 HD21 ) 0.55768E-01 ( PROT ASN 229 HD22 ) 0.55768E-01 ( PROT ASN 229 C ) 0.69710E-01 ( PROT ASN 229 O ) 0.69710E-01 ( PROT GLU 230 N ) 0.69710E-01 ( PROT GLU 230 H ) 0.55768E-01 ( PROT GLU 230 CA ) 0.69710E-01 ( PROT GLU 230 CB ) 0.55768E-01 ( PROT GLU 230 CG ) 0.55768E-01 ( PROT GLU 230 CD ) 0.55768E-01 ( PROT GLU 230 OE1 ) 0.55768E-01 ( PROT GLU 230 OE2 ) 0.55768E-01 ( PROT GLU 230 C ) 0.69710E-01 ( PROT GLU 230 O ) 0.69710E-01 ( PROT THR 231 N ) 0.69710E-01 ( PROT THR 231 H ) 0.55768E-01 ( PROT THR 231 CA ) 0.69710E-01 ( PROT THR 231 CB ) 0.55768E-01 ( PROT THR 231 OG1 ) 0.55768E-01 ( PROT THR 231 HG1 ) 0.55768E-01 ( PROT THR 231 CG2 ) 0.55768E-01 ( PROT THR 231 C ) 0.69710E-01 ( PROT THR 231 O ) 0.69710E-01 ( PROT TRP 232 N ) 0.69710E-01 ( PROT TRP 232 H ) 0.55768E-01 ( PROT TRP 232 CA ) 0.69710E-01 ( PROT TRP 232 CB ) 0.55768E-01 ( PROT TRP 232 CG ) 0.55768E-01 ( PROT TRP 232 CD2 ) 0.55768E-01 ( PROT TRP 232 CE2 ) 0.55768E-01 ( PROT TRP 232 CE3 ) 0.55768E-01 ( PROT TRP 232 CD1 ) 0.55768E-01 ( PROT TRP 232 NE1 ) 0.55768E-01 ( PROT TRP 232 HE1 ) 0.55768E-01 ( PROT TRP 232 CZ2 ) 0.55768E-01 ( PROT TRP 232 CZ3 ) 0.55768E-01 ( PROT TRP 232 CH2 ) 0.55768E-01 ( PROT TRP 232 C ) 0.69710E-01 ( PROT TRP 232 O ) 0.69710E-01 ( PROT GLY 233 N ) 0.69710E-01 ( PROT GLY 233 H ) 0.55768E-01 ( PROT GLY 233 CA ) 0.69710E-01 ( PROT GLY 233 C ) 0.69710E-01 ( PROT GLY 233 O ) 0.69710E-01 ( PROT VAL 234 N ) 0.69710E-01 ( PROT VAL 234 H ) 0.55768E-01 ( PROT VAL 234 CA ) 0.69710E-01 ( PROT VAL 234 CB ) 0.55768E-01 ( PROT VAL 234 CG1 ) 0.55768E-01 ( PROT VAL 234 CG2 ) 0.55768E-01 ( PROT VAL 234 C ) 0.69710E-01 ( PROT VAL 234 O ) 0.69710E-01 ( PROT THR 235 N ) 0.69710E-01 ( PROT THR 235 H ) 0.55768E-01 ( PROT THR 235 CA ) 0.69710E-01 ( PROT THR 235 CB ) 0.55768E-01 ( PROT THR 235 OG1 ) 0.55768E-01 ( PROT THR 235 HG1 ) 0.55768E-01 ( PROT THR 235 CG2 ) 0.55768E-01 ( PROT THR 235 C ) 0.69710E-01 ( PROT THR 235 O ) 0.69710E-01 ( PROT LYS 236 N ) 0.69710E-01 ( PROT LYS 236 H ) 0.55768E-01 ( PROT LYS 236 CA ) 0.69710E-01 ( PROT LYS 236 CB ) 0.55768E-01 ( PROT LYS 236 CG ) 0.55768E-01 ( PROT LYS 236 CD ) 0.55768E-01 ( PROT LYS 236 CE ) 0.55768E-01 ( PROT LYS 236 NZ ) 0.55768E-01 ( PROT LYS 236 HZ1 ) 0.55768E-01 ( PROT LYS 236 HZ2 ) 0.55768E-01 ( PROT LYS 236 HZ3 ) 0.55768E-01 ( PROT LYS 236 C ) 0.69710E-01 ( PROT LYS 236 O ) 0.69710E-01 ( PROT ALA 237 N ) 0.69710E-01 ( PROT ALA 237 H ) 0.55768E-01 ( PROT ALA 237 CA ) 0.69710E-01 ( PROT ALA 237 CB ) 0.55768E-01 ( PROT ALA 237 C ) 0.69710E-01 ( PROT ALA 237 O ) 0.69710E-01 ( PROT ALA 238 N ) 0.69710E-01 ( PROT ALA 238 H ) 0.55768E-01 ( PROT ALA 238 CA ) 0.69710E-01 ( PROT ALA 238 CB ) 0.55768E-01 ( PROT ALA 238 C ) 0.69710E-01 ( PROT ALA 238 O ) 0.69710E-01 ( PROT GLU 239 N ) 0.69710E-01 ( PROT GLU 239 H ) 0.55768E-01 ( PROT GLU 239 CA ) 0.69710E-01 ( PROT GLU 239 CB ) 0.55768E-01 ( PROT GLU 239 CG ) 0.55768E-01 ( PROT GLU 239 CD ) 0.55768E-01 ( PROT GLU 239 OE1 ) 0.55768E-01 ( PROT GLU 239 OE2 ) 0.55768E-01 ( PROT GLU 239 C ) 0.69710E-01 ( PROT GLU 239 O ) 0.69710E-01 ( PROT LYS 240 N ) 0.69710E-01 ( PROT LYS 240 H ) 0.55768E-01 ( PROT LYS 240 CA ) 0.69710E-01 ( PROT LYS 240 CB ) 0.55768E-01 ( PROT LYS 240 CG ) 0.55768E-01 ( PROT LYS 240 CD ) 0.55768E-01 ( PROT LYS 240 CE ) 0.55768E-01 ( PROT LYS 240 NZ ) 0.55768E-01 ( PROT LYS 240 HZ1 ) 0.55768E-01 ( PROT LYS 240 HZ2 ) 0.55768E-01 ( PROT LYS 240 HZ3 ) 0.55768E-01 ( PROT LYS 240 C ) 0.69710E-01 ( PROT LYS 240 O ) 0.69710E-01 ( PROT GLN 241 N ) 0.69710E-01 ( PROT GLN 241 H ) 0.55768E-01 ( PROT GLN 241 CA ) 0.69710E-01 ( PROT GLN 241 CB ) 0.55768E-01 ( PROT GLN 241 CG ) 0.55768E-01 ( PROT GLN 241 CD ) 0.55768E-01 ( PROT GLN 241 OE1 ) 0.55768E-01 ( PROT GLN 241 NE2 ) 0.55768E-01 ( PROT GLN 241 HE21 ) 0.55768E-01 ( PROT GLN 241 HE22 ) 0.55768E-01 ( PROT GLN 241 C ) 0.69710E-01 ( PROT GLN 241 O ) 0.69710E-01 ( PROT MET 242 N ) 0.69710E-01 ( PROT MET 242 H ) 0.55768E-01 ( PROT MET 242 CA ) 0.69710E-01 ( PROT MET 242 CB ) 0.55768E-01 ( PROT MET 242 CG ) 0.55768E-01 ( PROT MET 242 SD ) 0.55768E-01 ( PROT MET 242 CE ) 0.55768E-01 ( PROT MET 242 C ) 0.69710E-01 ( PROT MET 242 O ) 0.69710E-01 ( PROT LYS 243 N ) 0.69710E-01 ( PROT LYS 243 H ) 0.55768E-01 ( PROT LYS 243 CA ) 0.69710E-01 ( PROT LYS 243 CB ) 0.55768E-01 ( PROT LYS 243 CG ) 0.55768E-01 ( PROT LYS 243 CD ) 0.55768E-01 ( PROT LYS 243 CE ) 0.55768E-01 ( PROT LYS 243 NZ ) 0.55768E-01 ( PROT LYS 243 HZ1 ) 0.55768E-01 ( PROT LYS 243 HZ2 ) 0.55768E-01 ( PROT LYS 243 HZ3 ) 0.55768E-01 ( PROT LYS 243 C ) 0.69710E-01 ( PROT LYS 243 O ) 0.69710E-01 ( PROT ASP 244 N ) 0.69710E-01 ( PROT ASP 244 H ) 0.55768E-01 ( PROT ASP 244 CA ) 0.69710E-01 ( PROT ASP 244 CB ) 0.55768E-01 ( PROT ASP 244 CG ) 0.55768E-01 ( PROT ASP 244 OD1 ) 0.55768E-01 ( PROT ASP 244 OD2 ) 0.55768E-01 ( PROT ASP 244 C ) 0.69710E-01 ( PROT ASP 244 O ) 0.69710E-01 ( PROT LYS 245 N ) 0.69710E-01 ( PROT LYS 245 H ) 0.55768E-01 ( PROT LYS 245 CA ) 0.69710E-01 ( PROT LYS 245 CB ) 0.55768E-01 ( PROT LYS 245 CG ) 0.55768E-01 ( PROT LYS 245 CD ) 0.55768E-01 ( PROT LYS 245 CE ) 0.55768E-01 ( PROT LYS 245 NZ ) 0.55768E-01 ( PROT LYS 245 HZ1 ) 0.55768E-01 ( PROT LYS 245 HZ2 ) 0.55768E-01 ( PROT LYS 245 HZ3 ) 0.55768E-01 ( PROT LYS 245 C ) 0.69710E-01 ( PROT LYS 245 O ) 0.69710E-01 ( PROT GLN 246 N ) 0.69710E-01 ( PROT GLN 246 H ) 0.55768E-01 ( PROT GLN 246 CA ) 0.69710E-01 ( PROT GLN 246 CB ) 0.55768E-01 ( PROT GLN 246 CG ) 0.55768E-01 ( PROT GLN 246 CD ) 0.55768E-01 ( PROT GLN 246 OE1 ) 0.55768E-01 ( PROT GLN 246 NE2 ) 0.55768E-01 ( PROT GLN 246 HE21 ) 0.55768E-01 ( PROT GLN 246 HE22 ) 0.55768E-01 ( PROT GLN 246 C ) 0.69710E-01 ( PROT GLN 246 O ) 0.69710E-01 ( PROT ASP 247 N ) 0.69710E-01 ( PROT ASP 247 H ) 0.55768E-01 ( PROT ASP 247 CA ) 0.69710E-01 ( PROT ASP 247 CB ) 0.55768E-01 ( PROT ASP 247 CG ) 0.55768E-01 ( PROT ASP 247 OD1 ) 0.55768E-01 ( PROT ASP 247 OD2 ) 0.55768E-01 ( PROT ASP 247 C ) 0.69710E-01 ( PROT ASP 247 O ) 0.69710E-01 ( PROT GLU 248 N ) 0.69710E-01 ( PROT GLU 248 H ) 0.55768E-01 ( PROT GLU 248 CA ) 0.69710E-01 ( PROT GLU 248 CB ) 0.55768E-01 ( PROT GLU 248 CG ) 0.55768E-01 ( PROT GLU 248 CD ) 0.55768E-01 ( PROT GLU 248 OE1 ) 0.55768E-01 ( PROT GLU 248 OE2 ) 0.55768E-01 ( PROT GLU 248 C ) 0.69710E-01 ( PROT GLU 248 O ) 0.69710E-01 ( PROT GLU 249 N ) 0.69710E-01 ( PROT GLU 249 H ) 0.55768E-01 ( PROT GLU 249 CA ) 0.69710E-01 ( PROT GLU 249 CB ) 0.55768E-01 ( PROT GLU 249 CG ) 0.55768E-01 ( PROT GLU 249 CD ) 0.55768E-01 ( PROT GLU 249 OE1 ) 0.55768E-01 ( PROT GLU 249 OE2 ) 0.55768E-01 ( PROT GLU 249 C ) 0.69710E-01 ( PROT GLU 249 OT1 ) 0.55768E-01 ( PROT GLU 249 OT2 ) 0.55768E-01 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35931 35.19746 108.53844 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00066 0.00156 0.00081 ROTATION MATRIX 1.000000 -0.000226 -0.000106 0.000226 1.000000 -0.000010 0.000106 0.000009 1.000000 AXIS OF ROTATION IS -0.038041 0.426099 -0.903876 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 1755.3440 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.849221 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.8492" Parameter: A <- "0.8492" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41430 35.25288 108.70838 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00675 0.02177 0.00557 ROTATION MATRIX 0.999999 -0.000310 -0.001345 0.000309 1.000000 -0.000828 0.001346 0.000828 0.999999 AXIS OF ROTATION IS -0.514348 0.835760 -0.192228 ANGLE IS 0.09 TOTAL SQUARE DIFF IS 132.2917 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.728898 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.8492" RDCMND substituted energy or value "?RMS" to " 0.7289" Parameter: A <- "0.8492 0.7289" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *11400 0.8492 0.7289 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 163.47" Parameter: H <- "163.47" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3272.16789 163.47446 0.11807 ENER INTERN> 64.26857 328.43378 0.00000 256.94419 52.11447 ENER EXTERN> -2354.37560 -1619.55330 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3272.17" Parameter: B <- "-3272.17" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1619.55" Parameter: C <- "-1619.55" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2354.38" Parameter: C <- "-3973.93" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-3973.93" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 64.27" Parameter: D <- "64.27" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 328.43" Parameter: D <- " 392.70" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 256.94" Parameter: D <- " 649.64" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 52.11" Parameter: D <- " 701.75" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 701.75" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 11400 ENER= -3272.17 GRMS= 0.12 ELEC= -1619.55 VDW= -2354.38 RDTITL> *EXTERNAL= -3973.93 INTERNAL= 701.75 USER= 0.00 HARM= 163.47 RDTITL> *BOND= 64.27 ANGL= 328.43 DIHE= 256.94 IMPR= 52.11 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "600" and "800". IF test evaluated as true. Performing command CHARMM> CHARMM> !read the coordinate to the comp set CHARMM> open read unit 10 card name ../coor/@name.crd Parameter: NAME -> ""helix_allh"" VOPEN> Attempting to open::../coor/helix_allh.crd:: OPNLGU> Unit 10 opened for READONLY access to ../coor/helix_allh.crd CHARMM> read coor comp card unit 10 SPATIAL COORDINATES BEING READ FROM UNIT 10 TITLE> * TUBBY FROM HELIX.PDB TITLE> * DATE: 4/15/14 16:33:31 CREATED BY USER: VENKEN TITLE> * ** WARNING ** Coordinates were overwritten for 2434 atoms. *** LEVEL 2 WARNING *** BOMLEV IS 0 CHARMM> close unit 10 VCLOSE: Closing unit 10 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> minimize sd nstep @2 nprint @6 - CHARMM> ihbfrq 0 inbfrq 10 tolgrd 0.01 Parameter: 2 -> "500" Parameter: 6 -> "5" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 509560 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511511 ATOM PAIRS WERE FOUND FOR ATOM LIST 37580 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 500 NPRINT = 5 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3165.76908 -106.39881 0.08625 0.02000 MINI INTERN> 64.26857 328.43378 0.00000 256.94419 52.11447 MINI EXTERN> -2354.37560 -1619.55330 0.00000 0.00000 0.00000 MINI CONSTR> 106.39881 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -3156.75201 -9.01707 2.19150 0.00360 MINI INTERN> 72.83862 328.39385 0.00000 258.31544 53.11812 MINI EXTERN> -2353.62420 -1623.35003 0.00000 0.00000 0.00000 MINI CONSTR> 107.55618 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511580 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 10 -3153.93562 -2.81639 2.69758 0.00156 MINI INTERN> 75.15859 330.88497 0.00000 257.89326 52.51146 MINI EXTERN> -2354.78784 -1623.10144 0.00000 0.00000 0.00000 MINI CONSTR> 107.50538 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3164.52185 10.58623 1.05062 0.00067 MINI INTERN> 65.90462 328.77895 0.00000 257.66830 52.38565 MINI EXTERN> -2354.03239 -1622.74984 0.00000 0.00000 0.00000 MINI CONSTR> 107.52286 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 20 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511575 ATOM PAIRS WERE FOUND FOR ATOM LIST 37579 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 20 -3166.50212 1.98027 0.09072 0.00012 MINI INTERN> 64.40887 328.76346 0.00000 257.59974 52.32191 MINI EXTERN> -2354.30428 -1622.82707 0.00000 0.00000 0.00000 MINI CONSTR> 107.53525 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3166.56571 0.06359 0.03635 0.00005 MINI INTERN> 64.37734 328.85109 0.00000 257.56168 52.31042 MINI EXTERN> -2354.36778 -1622.85110 0.00000 0.00000 0.00000 MINI CONSTR> 107.55264 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 30 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511572 ATOM PAIRS WERE FOUND FOR ATOM LIST 37579 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 30 -3166.58977 0.02406 0.09314 0.00005 MINI INTERN> 64.42653 328.83194 0.00000 257.53294 52.31223 MINI EXTERN> -2354.39251 -1622.87067 0.00000 0.00000 0.00000 MINI CONSTR> 107.56977 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3166.61154 0.02177 0.09094 0.00006 MINI INTERN> 64.42272 328.83994 0.00000 257.51744 52.30600 MINI EXTERN> -2354.40584 -1622.87625 0.00000 0.00000 0.00000 MINI CONSTR> 107.58446 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511570 ATOM PAIRS WERE FOUND FOR ATOM LIST 37577 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 40 -3166.63887 0.02733 0.02818 0.00002 MINI INTERN> 64.36124 328.88291 0.00000 257.51109 52.29296 MINI EXTERN> -2354.41473 -1622.87185 0.00000 0.00000 0.00000 MINI CONSTR> 107.59951 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3166.64644 0.00757 0.09852 0.00006 MINI INTERN> 64.42293 328.85913 0.00000 257.49352 52.29843 MINI EXTERN> -2354.43178 -1622.90414 0.00000 0.00000 0.00000 MINI CONSTR> 107.61546 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 50 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511570 ATOM PAIRS WERE FOUND FOR ATOM LIST 37577 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 50 -3166.66334 0.01690 0.10253 0.00006 MINI INTERN> 64.41698 328.87382 0.00000 257.48293 52.29061 MINI EXTERN> -2354.44364 -1622.91750 0.00000 0.00000 0.00000 MINI CONSTR> 107.63345 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3166.69106 0.02772 0.03382 0.00003 MINI INTERN> 64.35931 328.90517 0.00000 257.48316 52.28943 MINI EXTERN> -2354.44867 -1622.92993 0.00000 0.00000 0.00000 MINI CONSTR> 107.65046 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511561 ATOM PAIRS WERE FOUND FOR ATOM LIST 37577 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 60 -3166.70491 0.01384 0.02322 0.00003 MINI INTERN> 64.36657 328.90443 0.00000 257.47629 52.28899 MINI EXTERN> -2354.45710 -1622.94905 0.00000 0.00000 0.00000 MINI CONSTR> 107.66497 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3166.72120 0.01629 0.02318 0.00003 MINI INTERN> 64.36687 328.91005 0.00000 257.46995 52.28915 MINI EXTERN> -2354.46621 -1622.97483 0.00000 0.00000 0.00000 MINI CONSTR> 107.68382 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511565 ATOM PAIRS WERE FOUND FOR ATOM LIST 37572 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 70 -3166.73697 0.01576 0.04468 0.00003 MINI INTERN> 64.35684 328.92635 0.00000 257.46563 52.29032 MINI EXTERN> -2354.47438 -1623.00677 0.00000 0.00000 0.00000 MINI CONSTR> 107.70504 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3166.75197 0.01501 0.02915 0.00003 MINI INTERN> 64.36375 328.92373 0.00000 257.46067 52.29067 MINI EXTERN> -2354.48222 -1623.03059 0.00000 0.00000 0.00000 MINI CONSTR> 107.72201 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 80 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511562 ATOM PAIRS WERE FOUND FOR ATOM LIST 37570 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 80 -3166.76703 0.01506 0.02955 0.00003 MINI INTERN> 64.36379 328.92879 0.00000 257.45693 52.29164 MINI EXTERN> -2354.48983 -1623.05974 0.00000 0.00000 0.00000 MINI CONSTR> 107.74137 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3166.78179 0.01476 0.03271 0.00003 MINI INTERN> 64.36243 328.93518 0.00000 257.45400 52.29284 MINI EXTERN> -2354.49710 -1623.09022 0.00000 0.00000 0.00000 MINI CONSTR> 107.76108 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 90 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511561 ATOM PAIRS WERE FOUND FOR ATOM LIST 37570 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 90 -3166.79344 0.01165 0.05455 0.00003 MINI INTERN> 64.35470 328.94952 0.00000 257.45276 52.29447 MINI EXTERN> -2354.50296 -1623.12181 0.00000 0.00000 0.00000 MINI CONSTR> 107.77989 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3166.80748 0.01404 0.05520 0.00004 MINI INTERN> 64.35410 328.95489 0.00000 257.45079 52.29568 MINI EXTERN> -2354.50976 -1623.15234 0.00000 0.00000 0.00000 MINI CONSTR> 107.79916 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511561 ATOM PAIRS WERE FOUND FOR ATOM LIST 37569 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -3166.82152 0.01404 0.05739 0.00004 MINI INTERN> 64.35234 328.96200 0.00000 257.44931 52.29693 MINI EXTERN> -2354.51654 -1623.18460 0.00000 0.00000 0.00000 MINI CONSTR> 107.81904 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 105 -3166.83511 0.01359 0.06188 0.00004 MINI INTERN> 64.34941 328.97080 0.00000 257.44837 52.29820 MINI EXTERN> -2354.52315 -1623.21781 0.00000 0.00000 0.00000 MINI CONSTR> 107.83908 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 110 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511560 ATOM PAIRS WERE FOUND FOR ATOM LIST 37570 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 110 -3166.84783 0.01272 0.06772 0.00004 MINI INTERN> 64.34649 328.97945 0.00000 257.44783 52.29951 MINI EXTERN> -2354.52946 -1623.25017 0.00000 0.00000 0.00000 MINI CONSTR> 107.85851 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 115 -3166.86022 0.01240 0.06394 0.00004 MINI INTERN> 64.34871 328.97900 0.00000 257.44704 52.30091 MINI EXTERN> -2354.53539 -1623.27584 0.00000 0.00000 0.00000 MINI CONSTR> 107.87535 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 120 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511562 ATOM PAIRS WERE FOUND FOR ATOM LIST 37570 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 120 -3166.87345 0.01322 0.06644 0.00004 MINI INTERN> 64.34580 328.98755 0.00000 257.44689 52.30209 MINI EXTERN> -2354.54187 -1623.30901 0.00000 0.00000 0.00000 MINI CONSTR> 107.89510 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 125 -3166.88697 0.01352 0.06769 0.00004 MINI INTERN> 64.34290 328.99619 0.00000 257.44689 52.30314 MINI EXTERN> -2354.54853 -1623.34276 0.00000 0.00000 0.00000 MINI CONSTR> 107.91519 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 130 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511567 ATOM PAIRS WERE FOUND FOR ATOM LIST 37570 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 130 -3166.90464 0.01768 0.02105 0.00002 MINI INTERN> 64.37748 328.95086 0.00000 257.44308 52.30527 MINI EXTERN> -2354.55815 -1623.35654 0.00000 0.00000 0.00000 MINI CONSTR> 107.93336 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 135 -3166.91167 0.00703 0.07336 0.00005 MINI INTERN> 64.33807 329.01189 0.00000 257.44748 52.30537 MINI EXTERN> -2354.56122 -1623.40650 0.00000 0.00000 0.00000 MINI CONSTR> 107.95324 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 140 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511566 ATOM PAIRS WERE FOUND FOR ATOM LIST 37568 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 140 -3166.92461 0.01293 0.07432 0.00005 MINI INTERN> 64.33661 329.01872 0.00000 257.44783 52.30637 MINI EXTERN> -2354.56807 -1623.43890 0.00000 0.00000 0.00000 MINI CONSTR> 107.97284 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 145 -3166.94357 0.01896 0.02302 0.00002 MINI INTERN> 64.38009 328.95756 0.00000 257.44391 52.30996 MINI EXTERN> -2354.57812 -1623.44837 0.00000 0.00000 0.00000 MINI CONSTR> 107.99140 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 150 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511567 ATOM PAIRS WERE FOUND FOR ATOM LIST 37572 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 150 -3166.94838 0.00482 0.07975 0.00005 MINI INTERN> 64.33379 329.03166 0.00000 257.44906 52.30874 MINI EXTERN> -2354.58096 -1623.50089 0.00000 0.00000 0.00000 MINI CONSTR> 108.01021 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 155 -3166.96111 0.01273 0.08385 0.00006 MINI INTERN> 64.33269 329.03913 0.00000 257.44982 52.30971 MINI EXTERN> -2354.58846 -1623.53488 0.00000 0.00000 0.00000 MINI CONSTR> 108.03087 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 160 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511565 ATOM PAIRS WERE FOUND FOR ATOM LIST 37574 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 160 -3166.98216 0.02105 0.02742 0.00002 MINI INTERN> 64.38362 328.96323 0.00000 257.44577 52.31480 MINI EXTERN> -2354.59861 -1623.54110 0.00000 0.00000 0.00000 MINI CONSTR> 108.05012 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 165 -3166.99307 0.01091 0.02004 0.00002 MINI INTERN> 64.37523 328.97674 0.00000 257.44718 52.31548 MINI EXTERN> -2354.60378 -1623.56995 0.00000 0.00000 0.00000 MINI CONSTR> 108.06603 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 170 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511571 ATOM PAIRS WERE FOUND FOR ATOM LIST 37575 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 170 -3167.00614 0.01307 0.01991 0.00003 MINI INTERN> 64.37486 328.98073 0.00000 257.44818 52.31699 MINI EXTERN> -2354.61081 -1623.60209 0.00000 0.00000 0.00000 MINI CONSTR> 108.08599 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 175 -3167.01936 0.01322 0.02003 0.00003 MINI INTERN> 64.37494 328.98417 0.00000 257.44924 52.31857 MINI EXTERN> -2354.61803 -1623.63452 0.00000 0.00000 0.00000 MINI CONSTR> 108.10628 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 180 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511576 ATOM PAIRS WERE FOUND FOR ATOM LIST 37579 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 180 -3167.03292 0.01356 0.03698 0.00003 MINI INTERN> 64.38962 328.97018 0.00000 257.44927 52.32145 MINI EXTERN> -2354.62692 -1623.66564 0.00000 0.00000 0.00000 MINI CONSTR> 108.12913 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 185 -3167.04517 0.01226 0.02593 0.00003 MINI INTERN> 64.38083 328.98374 0.00000 257.45100 52.32216 MINI EXTERN> -2354.63283 -1623.69670 0.00000 0.00000 0.00000 MINI CONSTR> 108.14663 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 190 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511576 ATOM PAIRS WERE FOUND FOR ATOM LIST 37578 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 190 -3167.05780 0.01263 0.02544 0.00003 MINI INTERN> 64.38056 328.98814 0.00000 257.45227 52.32365 MINI EXTERN> -2354.63997 -1623.72858 0.00000 0.00000 0.00000 MINI CONSTR> 108.16614 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 195 -3167.07058 0.01277 0.02648 0.00003 MINI INTERN> 64.37915 328.99154 0.00000 257.45329 52.32520 MINI EXTERN> -2354.64704 -1623.75882 0.00000 0.00000 0.00000 MINI CONSTR> 108.18609 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511582 ATOM PAIRS WERE FOUND FOR ATOM LIST 37579 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -3167.08271 0.01214 0.03289 0.00003 MINI INTERN> 64.38835 328.98970 0.00000 257.45473 52.32721 MINI EXTERN> -2354.65526 -1623.79320 0.00000 0.00000 0.00000 MINI CONSTR> 108.20575 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 205 -3167.09226 0.00955 0.04886 0.00003 MINI INTERN> 64.39721 328.98073 0.00000 257.45470 52.32940 MINI EXTERN> -2354.66201 -1623.81568 0.00000 0.00000 0.00000 MINI CONSTR> 108.22338 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 210 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511587 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 210 -3167.10433 0.01207 0.05042 0.00003 MINI INTERN> 64.39003 328.98551 0.00000 257.45527 52.33071 MINI EXTERN> -2354.66810 -1623.84030 0.00000 0.00000 0.00000 MINI CONSTR> 108.24255 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 215 -3167.11516 0.01083 0.05830 0.00004 MINI INTERN> 64.41088 328.98564 0.00000 257.45842 52.33284 MINI EXTERN> -2354.67804 -1623.88600 0.00000 0.00000 0.00000 MINI CONSTR> 108.26110 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 220 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511591 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 220 -3167.12609 0.01092 0.05393 0.00004 MINI INTERN> 64.39798 328.98875 0.00000 257.45801 52.33385 MINI EXTERN> -2354.68237 -1623.89979 0.00000 0.00000 0.00000 MINI CONSTR> 108.27748 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 225 -3167.13771 0.01163 0.06012 0.00004 MINI INTERN> 64.40101 328.98887 0.00000 257.45923 52.33552 MINI EXTERN> -2354.68977 -1623.92983 0.00000 0.00000 0.00000 MINI CONSTR> 108.29725 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 230 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511589 ATOM PAIRS WERE FOUND FOR ATOM LIST 37580 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 230 -3167.14869 0.01098 0.05806 0.00004 MINI INTERN> 64.40000 328.99443 0.00000 257.46042 52.33704 MINI EXTERN> -2354.69665 -1623.95796 0.00000 0.00000 0.00000 MINI CONSTR> 108.31403 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 235 -3167.16012 0.01143 0.06064 0.00004 MINI INTERN> 64.40002 328.99559 0.00000 257.46174 52.33815 MINI EXTERN> -2354.70324 -1623.98510 0.00000 0.00000 0.00000 MINI CONSTR> 108.33271 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 240 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511591 ATOM PAIRS WERE FOUND FOR ATOM LIST 37582 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 240 -3167.17160 0.01147 0.06245 0.00004 MINI INTERN> 64.40079 329.00725 0.00000 257.46320 52.34086 MINI EXTERN> -2354.71227 -1624.02255 0.00000 0.00000 0.00000 MINI CONSTR> 108.35112 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 245 -3167.18602 0.01442 0.02024 0.00002 MINI INTERN> 64.36368 329.04485 0.00000 257.46792 52.33754 MINI EXTERN> -2354.71515 -1624.05165 0.00000 0.00000 0.00000 MINI CONSTR> 108.36680 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 250 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511597 ATOM PAIRS WERE FOUND FOR ATOM LIST 37584 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 250 -3167.19155 0.00553 0.06827 0.00005 MINI INTERN> 64.40363 329.00411 0.00000 257.46525 52.34293 MINI EXTERN> -2354.72423 -1624.06778 0.00000 0.00000 0.00000 MINI CONSTR> 108.38453 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 255 -3167.20286 0.01130 0.07010 0.00005 MINI INTERN> 64.40786 329.00368 0.00000 257.46611 52.34454 MINI EXTERN> -2354.73199 -1624.09601 0.00000 0.00000 0.00000 MINI CONSTR> 108.40295 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 260 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511595 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 260 -3167.21917 0.01631 0.02211 0.00002 MINI INTERN> 64.36134 329.05729 0.00000 257.47215 52.34131 MINI EXTERN> -2354.73598 -1624.13486 0.00000 0.00000 0.00000 MINI CONSTR> 108.41957 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 265 -3167.22276 0.00359 0.07653 0.00005 MINI INTERN> 64.40086 329.01859 0.00000 257.46938 52.34735 MINI EXTERN> -2354.74481 -1624.15061 0.00000 0.00000 0.00000 MINI CONSTR> 108.43648 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 270 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511599 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 270 -3167.24054 0.01779 0.02589 0.00002 MINI INTERN> 64.35768 329.06821 0.00000 257.47521 52.34358 MINI EXTERN> -2354.74960 -1624.18958 0.00000 0.00000 0.00000 MINI CONSTR> 108.45396 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 275 -3167.24999 0.00945 0.01885 0.00002 MINI INTERN> 64.36421 329.06252 0.00000 257.47547 52.34548 MINI EXTERN> -2354.75595 -1624.21005 0.00000 0.00000 0.00000 MINI CONSTR> 108.46833 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 280 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511599 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 280 -3167.26087 0.01088 0.01973 0.00002 MINI INTERN> 64.36204 329.06835 0.00000 257.47702 52.34668 MINI EXTERN> -2354.76296 -1624.23775 0.00000 0.00000 0.00000 MINI CONSTR> 108.48575 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 285 -3167.27175 0.01088 0.03266 0.00002 MINI INTERN> 64.35449 329.08201 0.00000 257.47954 52.34691 MINI EXTERN> -2354.77013 -1624.26915 0.00000 0.00000 0.00000 MINI CONSTR> 108.50458 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 290 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511602 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 290 -3167.28124 0.00949 0.01885 0.00003 MINI INTERN> 64.36240 329.07371 0.00000 257.47938 52.34934 MINI EXTERN> -2354.77644 -1624.28784 0.00000 0.00000 0.00000 MINI CONSTR> 108.51820 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 295 -3167.29216 0.01092 0.03815 0.00003 MINI INTERN> 64.35042 329.09333 0.00000 257.48252 52.34916 MINI EXTERN> -2354.78380 -1624.32183 0.00000 0.00000 0.00000 MINI CONSTR> 108.53804 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511607 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -3167.30319 0.01103 0.02432 0.00003 MINI INTERN> 64.35932 329.08443 0.00000 257.48266 52.35133 MINI EXTERN> -2354.79107 -1624.34366 0.00000 0.00000 0.00000 MINI CONSTR> 108.55381 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 305 -3167.31368 0.01049 0.02975 0.00003 MINI INTERN> 64.35267 329.09524 0.00000 257.48446 52.35248 MINI EXTERN> -2354.79807 -1624.37168 0.00000 0.00000 0.00000 MINI CONSTR> 108.57122 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 310 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511610 ATOM PAIRS WERE FOUND FOR ATOM LIST 37584 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 310 -3167.32244 0.00876 0.04371 0.00003 MINI INTERN> 64.34869 329.10527 0.00000 257.48665 52.35251 MINI EXTERN> -2354.80458 -1624.39849 0.00000 0.00000 0.00000 MINI CONSTR> 108.58750 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 315 -3167.33416 0.01172 0.02628 0.00003 MINI INTERN> 64.35513 329.09791 0.00000 257.48668 52.35509 MINI EXTERN> -2354.81206 -1624.42055 0.00000 0.00000 0.00000 MINI CONSTR> 108.60364 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 320 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511612 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 320 -3167.34305 0.00889 0.04710 0.00003 MINI INTERN> 64.34816 329.11255 0.00000 257.48948 52.35466 MINI EXTERN> -2354.81895 -1624.45016 0.00000 0.00000 0.00000 MINI CONSTR> 108.62121 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 325 -3167.35337 0.01032 0.05045 0.00003 MINI INTERN> 64.34025 329.12077 0.00000 257.49073 52.35648 MINI EXTERN> -2354.82570 -1624.47428 0.00000 0.00000 0.00000 MINI CONSTR> 108.63838 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 330 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511614 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 330 -3167.36271 0.00935 0.05510 0.00003 MINI INTERN> 64.34978 329.11957 0.00000 257.49241 52.35636 MINI EXTERN> -2354.83343 -1624.50185 0.00000 0.00000 0.00000 MINI CONSTR> 108.65445 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 335 -3167.37239 0.00968 0.05151 0.00004 MINI INTERN> 64.34328 329.12586 0.00000 257.49331 52.35842 MINI EXTERN> -2354.83945 -1624.52307 0.00000 0.00000 0.00000 MINI CONSTR> 108.66926 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 340 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511615 ATOM PAIRS WERE FOUND FOR ATOM LIST 37582 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 340 -3167.38207 0.00967 0.06080 0.00004 MINI INTERN> 64.35021 329.12666 0.00000 257.49502 52.35822 MINI EXTERN> -2354.84766 -1624.55139 0.00000 0.00000 0.00000 MINI CONSTR> 108.68686 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 345 -3167.39170 0.00964 0.05599 0.00004 MINI INTERN> 64.34472 329.13227 0.00000 257.49603 52.36022 MINI EXTERN> -2354.85367 -1624.57262 0.00000 0.00000 0.00000 MINI CONSTR> 108.70134 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 350 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511622 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 350 -3167.40202 0.01031 0.05899 0.00004 MINI INTERN> 64.33639 329.14022 0.00000 257.49728 52.36213 MINI EXTERN> -2354.86054 -1624.59604 0.00000 0.00000 0.00000 MINI CONSTR> 108.71855 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 355 -3167.41516 0.01314 0.01925 0.00002 MINI INTERN> 64.36661 329.10976 0.00000 257.49473 52.36708 MINI EXTERN> -2354.86998 -1624.61639 0.00000 0.00000 0.00000 MINI CONSTR> 108.73302 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 360 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511628 ATOM PAIRS WERE FOUND FOR ATOM LIST 37580 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 360 -3167.42036 0.00521 0.06297 0.00004 MINI INTERN> 64.34507 329.14238 0.00000 257.50001 52.36320 MINI EXTERN> -2354.87497 -1624.64526 0.00000 0.00000 0.00000 MINI CONSTR> 108.74920 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 365 -3167.43460 0.01424 0.02003 0.00002 MINI INTERN> 64.36736 329.11522 0.00000 257.49693 52.36966 MINI EXTERN> -2354.88424 -1624.66391 0.00000 0.00000 0.00000 MINI CONSTR> 108.76437 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 370 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511630 ATOM PAIRS WERE FOUND FOR ATOM LIST 37579 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 370 -3167.43879 0.00419 0.06812 0.00005 MINI INTERN> 64.33273 329.15714 0.00000 257.50223 52.36643 MINI EXTERN> -2354.88802 -1624.68951 0.00000 0.00000 0.00000 MINI CONSTR> 108.78020 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 375 -3167.45397 0.01518 0.02147 0.00002 MINI INTERN> 64.36826 329.12057 0.00000 257.49904 52.37235 MINI EXTERN> -2354.89867 -1624.71118 0.00000 0.00000 0.00000 MINI CONSTR> 108.79567 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 380 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511635 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 380 -3167.45700 0.00303 0.07347 0.00005 MINI INTERN> 64.33103 329.16462 0.00000 257.50472 52.36881 MINI EXTERN> -2354.90192 -1624.73533 0.00000 0.00000 0.00000 MINI CONSTR> 108.81106 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 385 -3167.47287 0.01587 0.02553 0.00002 MINI INTERN> 64.36915 329.12545 0.00000 257.50088 52.37539 MINI EXTERN> -2354.91306 -1624.75718 0.00000 0.00000 0.00000 MINI CONSTR> 108.82651 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 390 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511638 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 390 -3167.48130 0.00843 0.01832 0.00002 MINI INTERN> 64.36462 329.13238 0.00000 257.50258 52.37526 MINI EXTERN> -2354.91866 -1624.77688 0.00000 0.00000 0.00000 MINI CONSTR> 108.83939 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 395 -3167.49069 0.00939 0.01932 0.00002 MINI INTERN> 64.36515 329.13462 0.00000 257.50349 52.37671 MINI EXTERN> -2354.92584 -1624.79940 0.00000 0.00000 0.00000 MINI CONSTR> 108.85459 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511634 ATOM PAIRS WERE FOUND FOR ATOM LIST 37582 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -3167.50035 0.00966 0.03103 0.00002 MINI INTERN> 64.37139 329.13213 0.00000 257.50366 52.37945 MINI EXTERN> -2354.93436 -1624.82402 0.00000 0.00000 0.00000 MINI CONSTR> 108.87141 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 405 -3167.50894 0.00859 0.01814 0.00002 MINI INTERN> 64.36371 329.14181 0.00000 257.50573 52.37879 MINI EXTERN> -2354.93959 -1624.84326 0.00000 0.00000 0.00000 MINI CONSTR> 108.88388 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 410 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511639 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 410 -3167.51846 0.00953 0.03685 0.00003 MINI INTERN> 64.37668 329.13439 0.00000 257.50543 52.38200 MINI EXTERN> -2354.94911 -1624.86927 0.00000 0.00000 0.00000 MINI CONSTR> 108.90142 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 415 -3167.52814 0.00968 0.02653 0.00003 MINI INTERN> 64.36520 329.14571 0.00000 257.50716 52.38266 MINI EXTERN> -2354.95495 -1624.88950 0.00000 0.00000 0.00000 MINI CONSTR> 108.91558 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 420 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511646 ATOM PAIRS WERE FOUND FOR ATOM LIST 37582 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 420 -3167.53695 0.00881 0.03155 0.00003 MINI INTERN> 64.36894 329.14546 0.00000 257.50777 52.38423 MINI EXTERN> -2354.96244 -1624.91132 0.00000 0.00000 0.00000 MINI CONSTR> 108.93040 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 425 -3167.54510 0.00815 0.04199 0.00003 MINI INTERN> 64.37727 329.14224 0.00000 257.50814 52.38591 MINI EXTERN> -2354.97030 -1624.93353 0.00000 0.00000 0.00000 MINI CONSTR> 108.94517 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 430 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511648 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 430 -3167.55543 0.01033 0.02890 0.00003 MINI INTERN> 64.36463 329.15468 0.00000 257.51006 52.38647 MINI EXTERN> -2354.97638 -1624.95465 0.00000 0.00000 0.00000 MINI CONSTR> 108.95976 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 435 -3167.56289 0.00746 0.04469 0.00003 MINI INTERN> 64.37128 329.15184 0.00000 257.51001 52.38897 MINI EXTERN> -2354.98406 -1624.97520 0.00000 0.00000 0.00000 MINI CONSTR> 108.97426 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 440 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511649 ATOM PAIRS WERE FOUND FOR ATOM LIST 37580 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 440 -3167.57148 0.00859 0.05127 0.00003 MINI INTERN> 64.38381 329.14764 0.00000 257.51097 52.38908 MINI EXTERN> -2354.99250 -1624.99977 0.00000 0.00000 0.00000 MINI CONSTR> 108.98929 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 445 -3167.58037 0.00889 0.04722 0.00003 MINI INTERN> 64.37505 329.15476 0.00000 257.51175 52.39131 MINI EXTERN> -2354.99856 -1625.01761 0.00000 0.00000 0.00000 MINI CONSTR> 109.00294 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 450 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511653 ATOM PAIRS WERE FOUND FOR ATOM LIST 37581 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 450 -3167.58961 0.00924 0.05397 0.00003 MINI INTERN> 64.38301 329.15489 0.00000 257.51254 52.39200 MINI EXTERN> -2355.00745 -1625.04374 0.00000 0.00000 0.00000 MINI CONSTR> 109.01913 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 455 -3167.59848 0.00887 0.05142 0.00004 MINI INTERN> 64.37457 329.16124 0.00000 257.51357 52.39449 MINI EXTERN> -2355.01353 -1625.06171 0.00000 0.00000 0.00000 MINI CONSTR> 109.03290 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 460 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511656 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 460 -3167.60733 0.00885 0.05553 0.00004 MINI INTERN> 64.38212 329.16313 0.00000 257.51465 52.39336 MINI EXTERN> -2355.02187 -1625.08647 0.00000 0.00000 0.00000 MINI CONSTR> 109.04775 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 465 -3167.61626 0.00893 0.05283 0.00004 MINI INTERN> 64.37828 329.16533 0.00000 257.51528 52.39642 MINI EXTERN> -2355.02858 -1625.10484 0.00000 0.00000 0.00000 MINI CONSTR> 109.06186 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 470 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511659 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 470 -3167.62807 0.01181 0.01786 0.00002 MINI INTERN> 64.35476 329.18704 0.00000 257.51933 52.39348 MINI EXTERN> -2355.03332 -1625.12487 0.00000 0.00000 0.00000 MINI CONSTR> 109.07551 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 475 -3167.63314 0.00507 0.06005 0.00004 MINI INTERN> 64.38228 329.16898 0.00000 257.51674 52.39920 MINI EXTERN> -2355.04370 -1625.14736 0.00000 0.00000 0.00000 MINI CONSTR> 109.09072 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 480 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511662 ATOM PAIRS WERE FOUND FOR ATOM LIST 37580 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 480 -3167.64651 0.01337 0.01858 0.00002 MINI INTERN> 64.35358 329.19383 0.00000 257.52133 52.39578 MINI EXTERN> -2355.04844 -1625.16774 0.00000 0.00000 0.00000 MINI CONSTR> 109.10517 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 485 -3167.65070 0.00419 0.06402 0.00004 MINI INTERN> 64.38300 329.17546 0.00000 257.51830 52.40209 MINI EXTERN> -2355.05900 -1625.19053 0.00000 0.00000 0.00000 MINI CONSTR> 109.11998 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 490 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511665 ATOM PAIRS WERE FOUND FOR ATOM LIST 37583 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 490 -3167.65988 0.00918 0.06775 0.00005 MINI INTERN> 64.37763 329.18240 0.00000 257.51925 52.40480 MINI EXTERN> -2355.06669 -1625.21283 0.00000 0.00000 0.00000 MINI CONSTR> 109.13557 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 495 -3167.67410 0.01422 0.02240 0.00002 MINI INTERN> 64.34973 329.20564 0.00000 257.52453 52.39890 MINI EXTERN> -2355.07126 -1625.23142 0.00000 0.00000 0.00000 MINI CONSTR> 109.14977 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511669 ATOM PAIRS WERE FOUND FOR ATOM LIST 37585 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -3167.67647 0.00237 0.07194 0.00005 MINI INTERN> 64.39034 329.18152 0.00000 257.52059 52.40593 MINI EXTERN> -2355.08255 -1625.25581 0.00000 0.00000 0.00000 MINI CONSTR> 109.16352 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 500) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER STPD CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- STPD> 500 -3167.67647 0.00237 0.07194 0.00002 STPD INTERN> 64.39034 329.18152 0.00000 257.52059 52.40593 STPD EXTERN> -2355.08255 -1625.25581 0.00000 0.00000 0.00000 STPD CONSTR> 109.16352 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep @7 nprint 5 - CHARMM> inbfrq 10 tolgrd 0.01 Parameter: 7 -> "100" NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 511669 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 511671 ATOM PAIRS WERE FOUND FOR ATOM LIST 37585 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 100 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0100000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER MINI CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- MINI> 0 -3167.67698 0.00051 0.05983 0.00000 MINI INTERN> 64.33607 329.22230 0.00000 257.52756 52.39708 MINI EXTERN> -2355.07524 -1625.24581 0.00000 0.00000 0.00000 MINI CONSTR> 109.16105 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 5 -3169.38441 1.70743 0.22176 0.41053 MINI INTERN> 64.60300 330.41155 0.00000 258.08239 52.94649 MINI EXTERN> -2358.26940 -1631.27802 0.00000 0.00000 0.00000 MINI CONSTR> 114.11958 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 10 -3169.58811 0.20371 0.08236 0.02841 MINI INTERN> 64.51528 330.70585 0.00000 258.20802 52.92343 MINI EXTERN> -2358.26119 -1632.50054 0.00000 0.00000 0.00000 MINI CONSTR> 114.82104 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 15 -3169.83086 0.24274 0.14874 0.09748 MINI INTERN> 64.19765 330.73178 0.00000 258.38561 52.88316 MINI EXTERN> -2358.22410 -1633.37454 0.00000 0.00000 0.00000 MINI CONSTR> 115.56959 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 20 -3170.20825 0.37739 0.13683 0.12797 MINI INTERN> 64.22440 330.41786 0.00000 258.75325 53.05139 MINI EXTERN> -2359.54314 -1633.81565 0.00000 0.00000 0.00000 MINI CONSTR> 116.70365 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 25 -3170.56438 0.35614 0.14492 0.10587 MINI INTERN> 64.27641 331.04156 0.00000 259.21417 53.17428 MINI EXTERN> -2360.97345 -1635.06020 0.00000 0.00000 0.00000 MINI CONSTR> 117.76284 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 30 -3170.82713 0.26274 0.10842 0.09024 MINI INTERN> 64.34997 331.39842 0.00000 259.31043 53.35797 MINI EXTERN> -2362.43253 -1635.34559 0.00000 0.00000 0.00000 MINI CONSTR> 118.53422 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 35 -3171.07116 0.24403 0.11603 0.07792 MINI INTERN> 64.45289 331.79066 0.00000 259.66345 53.47434 MINI EXTERN> -2363.61527 -1636.04550 0.00000 0.00000 0.00000 MINI CONSTR> 119.20827 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 40 -3171.31656 0.24540 0.11638 0.08776 MINI INTERN> 64.39248 331.55652 0.00000 259.87086 53.39610 MINI EXTERN> -2364.27477 -1636.08986 0.00000 0.00000 0.00000 MINI CONSTR> 119.83211 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 45 -3171.57374 0.25718 0.12423 0.11971 MINI INTERN> 64.22686 331.36955 0.00000 259.87761 53.50754 MINI EXTERN> -2365.09323 -1635.91362 0.00000 0.00000 0.00000 MINI CONSTR> 120.45155 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 50 -3171.92633 0.35260 0.14939 0.14753 MINI INTERN> 64.46896 331.43570 0.00000 260.05142 53.76194 MINI EXTERN> -2366.03031 -1636.88315 0.00000 0.00000 0.00000 MINI CONSTR> 121.26911 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 55 -3172.32831 0.40198 0.14007 0.16116 MINI INTERN> 64.34489 331.41487 0.00000 260.53495 53.84421 MINI EXTERN> -2367.56854 -1637.09781 0.00000 0.00000 0.00000 MINI CONSTR> 122.19911 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 60 -3172.66094 0.33262 0.14047 0.12645 MINI INTERN> 64.38409 331.29139 0.00000 260.80649 53.92633 MINI EXTERN> -2368.99369 -1637.06463 0.00000 0.00000 0.00000 MINI CONSTR> 122.98908 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 65 -3172.92320 0.26227 0.11115 0.10147 MINI INTERN> 64.48479 331.99731 0.00000 260.94824 54.11607 MINI EXTERN> -2369.84737 -1638.23736 0.00000 0.00000 0.00000 MINI CONSTR> 123.61512 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 70 -3173.15069 0.22749 0.11601 0.09051 MINI INTERN> 64.53978 332.13397 0.00000 260.87770 54.07922 MINI EXTERN> -2370.02239 -1638.90502 0.00000 0.00000 0.00000 MINI CONSTR> 124.14605 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 75 -3173.36163 0.21093 0.11177 0.08477 MINI INTERN> 64.57048 331.89032 0.00000 260.82982 54.03603 MINI EXTERN> -2370.28321 -1639.04482 0.00000 0.00000 0.00000 MINI CONSTR> 124.63975 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 80 -3173.54754 0.18591 0.10723 0.08909 MINI INTERN> 64.44554 332.18495 0.00000 260.66536 54.07355 MINI EXTERN> -2370.13432 -1639.86217 0.00000 0.00000 0.00000 MINI CONSTR> 125.07955 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 85 -3173.72688 0.17935 0.10325 0.08443 MINI INTERN> 64.47370 332.29056 0.00000 260.51862 54.28409 MINI EXTERN> -2370.11289 -1640.67830 0.00000 0.00000 0.00000 MINI CONSTR> 125.49734 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 90 -3173.91549 0.18860 0.10473 0.08153 MINI INTERN> 64.38384 332.25906 0.00000 260.57221 54.29286 MINI EXTERN> -2370.14354 -1641.21668 0.00000 0.00000 0.00000 MINI CONSTR> 125.93677 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 95 -3174.09021 0.17472 0.10523 0.08007 MINI INTERN> 64.22842 332.33004 0.00000 260.60905 54.26901 MINI EXTERN> -2370.25629 -1641.63473 0.00000 0.00000 0.00000 MINI CONSTR> 126.36428 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -3174.28445 0.19423 0.11022 0.09674 MINI INTERN> 64.22721 332.23784 0.00000 260.72984 54.34476 MINI EXTERN> -2370.88701 -1641.79727 0.00000 0.00000 0.00000 MINI CONSTR> 126.86020 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 100) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER CONJ CONSTR: HARMonic CDIHedral CIC RESDistance NOE ---------- --------- --------- --------- --------- --------- CONJ> 100 -3174.28445 0.19423 0.11022 0.02000 CONJ INTERN> 64.22721 332.23784 0.00000 260.72984 54.34476 CONJ EXTERN> -2370.88701 -1641.79727 0.00000 0.00000 0.00000 CONJ CONSTR> 126.86020 0.00000 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> incr 1 by @8 Parameter: 8 -> "600" Parameter: 1 <- "12000" CHARMM> incr 5 by @8 Parameter: 8 -> "600" Parameter: 5 <- "1200" CHARMM> CHARMM> !{reduce the harmonic force constants} CHARMM> SCALar CONStraint MULTiply 0.65 CHARMM> ! check the magnitude of the harmonic force CHARMM> SCALar CONStraint SHOW ( PROT GLY 1 HT1 ) 0.36249E-01 ( PROT GLY 1 HT2 ) 0.36249E-01 ( PROT GLY 1 N ) 0.45311E-01 ( PROT GLY 1 HT3 ) 0.36249E-01 ( PROT GLY 1 CA ) 0.45311E-01 ( PROT GLY 1 C ) 0.45311E-01 ( PROT GLY 1 O ) 0.45311E-01 ( PROT SER 2 N ) 0.45311E-01 ( PROT SER 2 H ) 0.36249E-01 ( PROT SER 2 CA ) 0.45311E-01 ( PROT SER 2 CB ) 0.36249E-01 ( PROT SER 2 OG ) 0.36249E-01 ( PROT SER 2 HG ) 0.36249E-01 ( PROT SER 2 C ) 0.45311E-01 ( PROT SER 2 O ) 0.45311E-01 ( PROT GLU 3 N ) 0.45311E-01 ( PROT GLU 3 H ) 0.36249E-01 ( PROT GLU 3 CA ) 0.45311E-01 ( PROT GLU 3 CB ) 0.36249E-01 ( PROT GLU 3 CG ) 0.36249E-01 ( PROT GLU 3 CD ) 0.36249E-01 ( PROT GLU 3 OE1 ) 0.36249E-01 ( PROT GLU 3 OE2 ) 0.36249E-01 ( PROT GLU 3 C ) 0.45311E-01 ( PROT GLU 3 O ) 0.45311E-01 ( PROT PRO 4 N ) 0.45311E-01 ( PROT PRO 4 CD ) 0.36249E-01 ( PROT PRO 4 CA ) 0.45311E-01 ( PROT PRO 4 CB ) 0.36249E-01 ( PROT PRO 4 CG ) 0.36249E-01 ( PROT PRO 4 C ) 0.45311E-01 ( PROT PRO 4 O ) 0.45311E-01 ( PROT ALA 5 N ) 0.45311E-01 ( PROT ALA 5 H ) 0.36249E-01 ( PROT ALA 5 CA ) 0.45311E-01 ( PROT ALA 5 CB ) 0.36249E-01 ( PROT ALA 5 C ) 0.45311E-01 ( PROT ALA 5 O ) 0.45311E-01 ( PROT VAL 6 N ) 0.45311E-01 ( PROT VAL 6 H ) 0.36249E-01 ( PROT VAL 6 CA ) 0.45311E-01 ( PROT VAL 6 CB ) 0.36249E-01 ( PROT VAL 6 CG1 ) 0.36249E-01 ( PROT VAL 6 CG2 ) 0.36249E-01 ( PROT VAL 6 C ) 0.45311E-01 ( PROT VAL 6 O ) 0.45311E-01 ( PROT TYR 7 N ) 0.45311E-01 ( PROT TYR 7 H ) 0.36249E-01 ( PROT TYR 7 CA ) 0.45311E-01 ( PROT TYR 7 CB ) 0.36249E-01 ( PROT TYR 7 CG ) 0.36249E-01 ( PROT TYR 7 CD1 ) 0.36249E-01 ( PROT TYR 7 CE1 ) 0.36249E-01 ( PROT TYR 7 CD2 ) 0.36249E-01 ( PROT TYR 7 CE2 ) 0.36249E-01 ( PROT TYR 7 CZ ) 0.36249E-01 ( PROT TYR 7 OH ) 0.36249E-01 ( PROT TYR 7 HH ) 0.36249E-01 ( PROT TYR 7 C ) 0.45311E-01 ( PROT TYR 7 O ) 0.45311E-01 ( PROT PHE 8 N ) 0.45311E-01 ( PROT PHE 8 H ) 0.36249E-01 ( PROT PHE 8 CA ) 0.45311E-01 ( PROT PHE 8 CB ) 0.36249E-01 ( PROT PHE 8 CG ) 0.36249E-01 ( PROT PHE 8 CD1 ) 0.36249E-01 ( PROT PHE 8 CD2 ) 0.36249E-01 ( PROT PHE 8 CE1 ) 0.36249E-01 ( PROT PHE 8 CE2 ) 0.36249E-01 ( PROT PHE 8 CZ ) 0.36249E-01 ( PROT PHE 8 C ) 0.45311E-01 ( PROT PHE 8 O ) 0.45311E-01 ( PROT LYS 9 N ) 0.45311E-01 ( PROT LYS 9 H ) 0.36249E-01 ( PROT LYS 9 CA ) 0.45311E-01 ( PROT LYS 9 CB ) 0.36249E-01 ( PROT LYS 9 CG ) 0.36249E-01 ( PROT LYS 9 CD ) 0.36249E-01 ( PROT LYS 9 CE ) 0.36249E-01 ( PROT LYS 9 NZ ) 0.36249E-01 ( PROT LYS 9 HZ1 ) 0.36249E-01 ( PROT LYS 9 HZ2 ) 0.36249E-01 ( PROT LYS 9 HZ3 ) 0.36249E-01 ( PROT LYS 9 C ) 0.45311E-01 ( PROT LYS 9 O ) 0.45311E-01 ( PROT GLU 10 N ) 0.45311E-01 ( PROT GLU 10 H ) 0.36249E-01 ( PROT GLU 10 CA ) 0.45311E-01 ( PROT GLU 10 CB ) 0.36249E-01 ( PROT GLU 10 CG ) 0.36249E-01 ( PROT GLU 10 CD ) 0.36249E-01 ( PROT GLU 10 OE1 ) 0.36249E-01 ( PROT GLU 10 OE2 ) 0.36249E-01 ( PROT GLU 10 C ) 0.45311E-01 ( PROT GLU 10 O ) 0.45311E-01 ( PROT GLN 11 N ) 0.45311E-01 ( PROT GLN 11 H ) 0.36249E-01 ( PROT GLN 11 CA ) 0.45311E-01 ( PROT GLN 11 CB ) 0.36249E-01 ( PROT GLN 11 CG ) 0.36249E-01 ( PROT GLN 11 CD ) 0.36249E-01 ( PROT GLN 11 OE1 ) 0.36249E-01 ( PROT GLN 11 NE2 ) 0.36249E-01 ( PROT GLN 11 HE21 ) 0.36249E-01 ( PROT GLN 11 HE22 ) 0.36249E-01 ( PROT GLN 11 C ) 0.45311E-01 ( PROT GLN 11 O ) 0.45311E-01 ( PROT PHE 12 N ) 0.45311E-01 ( PROT PHE 12 H ) 0.36249E-01 ( PROT PHE 12 CA ) 0.45311E-01 ( PROT PHE 12 CB ) 0.36249E-01 ( PROT PHE 12 CG ) 0.36249E-01 ( PROT PHE 12 CD1 ) 0.36249E-01 ( PROT PHE 12 CD2 ) 0.36249E-01 ( PROT PHE 12 CE1 ) 0.36249E-01 ( PROT PHE 12 CE2 ) 0.36249E-01 ( PROT PHE 12 CZ ) 0.36249E-01 ( PROT PHE 12 C ) 0.45311E-01 ( PROT PHE 12 O ) 0.45311E-01 ( PROT LEU 13 N ) 0.45311E-01 ( PROT LEU 13 H ) 0.36249E-01 ( PROT LEU 13 CA ) 0.45311E-01 ( PROT LEU 13 CB ) 0.36249E-01 ( PROT LEU 13 CG ) 0.36249E-01 ( PROT LEU 13 CD1 ) 0.36249E-01 ( PROT LEU 13 CD2 ) 0.36249E-01 ( PROT LEU 13 C ) 0.45311E-01 ( PROT LEU 13 O ) 0.45311E-01 ( PROT ASP 14 N ) 0.45311E-01 ( PROT ASP 14 H ) 0.36249E-01 ( PROT ASP 14 CA ) 0.45311E-01 ( PROT ASP 14 CB ) 0.36249E-01 ( PROT ASP 14 CG ) 0.36249E-01 ( PROT ASP 14 OD1 ) 0.36249E-01 ( PROT ASP 14 OD2 ) 0.36249E-01 ( PROT ASP 14 C ) 0.45311E-01 ( PROT ASP 14 O ) 0.45311E-01 ( PROT GLY 15 N ) 0.45311E-01 ( PROT GLY 15 H ) 0.36249E-01 ( PROT GLY 15 CA ) 0.45311E-01 ( PROT GLY 15 C ) 0.45311E-01 ( PROT GLY 15 O ) 0.45311E-01 ( PROT ASP 16 N ) 0.45311E-01 ( PROT ASP 16 H ) 0.36249E-01 ( PROT ASP 16 CA ) 0.45311E-01 ( PROT ASP 16 CB ) 0.36249E-01 ( PROT ASP 16 CG ) 0.36249E-01 ( PROT ASP 16 OD1 ) 0.36249E-01 ( PROT ASP 16 OD2 ) 0.36249E-01 ( PROT ASP 16 C ) 0.45311E-01 ( PROT ASP 16 O ) 0.45311E-01 ( PROT GLY 17 N ) 0.45311E-01 ( PROT GLY 17 H ) 0.36249E-01 ( PROT GLY 17 CA ) 0.45311E-01 ( PROT GLY 17 C ) 0.45311E-01 ( PROT GLY 17 O ) 0.45311E-01 ( PROT TRP 18 N ) 0.45311E-01 ( PROT TRP 18 H ) 0.36249E-01 ( PROT TRP 18 CA ) 0.45311E-01 ( PROT TRP 18 CB ) 0.36249E-01 ( PROT TRP 18 CG ) 0.36249E-01 ( PROT TRP 18 CD2 ) 0.36249E-01 ( PROT TRP 18 CE2 ) 0.36249E-01 ( PROT TRP 18 CE3 ) 0.36249E-01 ( PROT TRP 18 CD1 ) 0.36249E-01 ( PROT TRP 18 NE1 ) 0.36249E-01 ( PROT TRP 18 HE1 ) 0.36249E-01 ( PROT TRP 18 CZ2 ) 0.36249E-01 ( PROT TRP 18 CZ3 ) 0.36249E-01 ( PROT TRP 18 CH2 ) 0.36249E-01 ( PROT TRP 18 C ) 0.45311E-01 ( PROT TRP 18 O ) 0.45311E-01 ( PROT THR 19 N ) 0.45311E-01 ( PROT THR 19 H ) 0.36249E-01 ( PROT THR 19 CA ) 0.45311E-01 ( PROT THR 19 CB ) 0.36249E-01 ( PROT THR 19 OG1 ) 0.36249E-01 ( PROT THR 19 HG1 ) 0.36249E-01 ( PROT THR 19 CG2 ) 0.36249E-01 ( PROT THR 19 C ) 0.45311E-01 ( PROT THR 19 O ) 0.45311E-01 ( PROT SER 20 N ) 0.45311E-01 ( PROT SER 20 H ) 0.36249E-01 ( PROT SER 20 CA ) 0.45311E-01 ( PROT SER 20 CB ) 0.36249E-01 ( PROT SER 20 OG ) 0.36249E-01 ( PROT SER 20 HG ) 0.36249E-01 ( PROT SER 20 C ) 0.45311E-01 ( PROT SER 20 O ) 0.45311E-01 ( PROT ARG 21 N ) 0.45311E-01 ( PROT ARG 21 H ) 0.36249E-01 ( PROT ARG 21 CA ) 0.45311E-01 ( PROT ARG 21 CB ) 0.36249E-01 ( PROT ARG 21 CG ) 0.36249E-01 ( PROT ARG 21 CD ) 0.36249E-01 ( PROT ARG 21 NE ) 0.36249E-01 ( PROT ARG 21 HE ) 0.36249E-01 ( PROT ARG 21 CZ ) 0.36249E-01 ( PROT ARG 21 NH1 ) 0.36249E-01 ( PROT ARG 21 HH11 ) 0.36249E-01 ( PROT ARG 21 HH12 ) 0.36249E-01 ( PROT ARG 21 NH2 ) 0.36249E-01 ( PROT ARG 21 HH21 ) 0.36249E-01 ( PROT ARG 21 HH22 ) 0.36249E-01 ( PROT ARG 21 C ) 0.45311E-01 ( PROT ARG 21 O ) 0.45311E-01 ( PROT TRP 22 N ) 0.45311E-01 ( PROT TRP 22 H ) 0.36249E-01 ( PROT TRP 22 CA ) 0.45311E-01 ( PROT TRP 22 CB ) 0.36249E-01 ( PROT TRP 22 CG ) 0.36249E-01 ( PROT TRP 22 CD2 ) 0.36249E-01 ( PROT TRP 22 CE2 ) 0.36249E-01 ( PROT TRP 22 CE3 ) 0.36249E-01 ( PROT TRP 22 CD1 ) 0.36249E-01 ( PROT TRP 22 NE1 ) 0.36249E-01 ( PROT TRP 22 HE1 ) 0.36249E-01 ( PROT TRP 22 CZ2 ) 0.36249E-01 ( PROT TRP 22 CZ3 ) 0.36249E-01 ( PROT TRP 22 CH2 ) 0.36249E-01 ( PROT TRP 22 C ) 0.45311E-01 ( PROT TRP 22 O ) 0.45311E-01 ( PROT ILE 23 N ) 0.45311E-01 ( PROT ILE 23 H ) 0.36249E-01 ( PROT ILE 23 CA ) 0.45311E-01 ( PROT ILE 23 CB ) 0.36249E-01 ( PROT ILE 23 CG2 ) 0.36249E-01 ( PROT ILE 23 CG1 ) 0.36249E-01 ( PROT ILE 23 CD ) 0.36249E-01 ( PROT ILE 23 C ) 0.45311E-01 ( PROT ILE 23 O ) 0.45311E-01 ( PROT GLU 24 N ) 0.45311E-01 ( PROT GLU 24 H ) 0.36249E-01 ( PROT GLU 24 CA ) 0.45311E-01 ( PROT GLU 24 CB ) 0.36249E-01 ( PROT GLU 24 CG ) 0.36249E-01 ( PROT GLU 24 CD ) 0.36249E-01 ( PROT GLU 24 OE1 ) 0.36249E-01 ( PROT GLU 24 OE2 ) 0.36249E-01 ( PROT GLU 24 C ) 0.45311E-01 ( PROT GLU 24 O ) 0.45311E-01 ( PROT SER 25 N ) 0.45311E-01 ( PROT SER 25 H ) 0.36249E-01 ( PROT SER 25 CA ) 0.45311E-01 ( PROT SER 25 CB ) 0.36249E-01 ( PROT SER 25 OG ) 0.36249E-01 ( PROT SER 25 HG ) 0.36249E-01 ( PROT SER 25 C ) 0.45311E-01 ( PROT SER 25 O ) 0.45311E-01 ( PROT LYS 26 N ) 0.45311E-01 ( PROT LYS 26 H ) 0.36249E-01 ( PROT LYS 26 CA ) 0.45311E-01 ( PROT LYS 26 CB ) 0.36249E-01 ( PROT LYS 26 CG ) 0.36249E-01 ( PROT LYS 26 CD ) 0.36249E-01 ( PROT LYS 26 CE ) 0.36249E-01 ( PROT LYS 26 NZ ) 0.36249E-01 ( PROT LYS 26 HZ1 ) 0.36249E-01 ( PROT LYS 26 HZ2 ) 0.36249E-01 ( PROT LYS 26 HZ3 ) 0.36249E-01 ( PROT LYS 26 C ) 0.45311E-01 ( PROT LYS 26 O ) 0.45311E-01 ( PROT HIS 27 N ) 0.45311E-01 ( PROT HIS 27 H ) 0.36249E-01 ( PROT HIS 27 CA ) 0.45311E-01 ( PROT HIS 27 CB ) 0.36249E-01 ( PROT HIS 27 CG ) 0.36249E-01 ( PROT HIS 27 ND1 ) 0.36249E-01 ( PROT HIS 27 HD1 ) 0.36249E-01 ( PROT HIS 27 CD2 ) 0.36249E-01 ( PROT HIS 27 NE2 ) 0.36249E-01 ( PROT HIS 27 CE1 ) 0.36249E-01 ( PROT HIS 27 C ) 0.45311E-01 ( PROT HIS 27 O ) 0.45311E-01 ( PROT LYS 28 N ) 0.45311E-01 ( PROT LYS 28 H ) 0.36249E-01 ( PROT LYS 28 CA ) 0.45311E-01 ( PROT LYS 28 CB ) 0.36249E-01 ( PROT LYS 28 CG ) 0.36249E-01 ( PROT LYS 28 CD ) 0.36249E-01 ( PROT LYS 28 CE ) 0.36249E-01 ( PROT LYS 28 NZ ) 0.36249E-01 ( PROT LYS 28 HZ1 ) 0.36249E-01 ( PROT LYS 28 HZ2 ) 0.36249E-01 ( PROT LYS 28 HZ3 ) 0.36249E-01 ( PROT LYS 28 C ) 0.45311E-01 ( PROT LYS 28 O ) 0.45311E-01 ( PROT SER 29 N ) 0.45311E-01 ( PROT SER 29 H ) 0.36249E-01 ( PROT SER 29 CA ) 0.45311E-01 ( PROT SER 29 CB ) 0.36249E-01 ( PROT SER 29 OG ) 0.36249E-01 ( PROT SER 29 HG ) 0.36249E-01 ( PROT SER 29 C ) 0.45311E-01 ( PROT SER 29 O ) 0.45311E-01 ( PROT ASP 30 N ) 0.45311E-01 ( PROT ASP 30 H ) 0.36249E-01 ( PROT ASP 30 CA ) 0.45311E-01 ( PROT ASP 30 CB ) 0.36249E-01 ( PROT ASP 30 CG ) 0.36249E-01 ( PROT ASP 30 OD1 ) 0.36249E-01 ( PROT ASP 30 OD2 ) 0.36249E-01 ( PROT ASP 30 C ) 0.45311E-01 ( PROT ASP 30 O ) 0.45311E-01 ( PROT PHE 31 N ) 0.45311E-01 ( PROT PHE 31 H ) 0.36249E-01 ( PROT PHE 31 CA ) 0.45311E-01 ( PROT PHE 31 CB ) 0.36249E-01 ( PROT PHE 31 CG ) 0.36249E-01 ( PROT PHE 31 CD1 ) 0.36249E-01 ( PROT PHE 31 CD2 ) 0.36249E-01 ( PROT PHE 31 CE1 ) 0.36249E-01 ( PROT PHE 31 CE2 ) 0.36249E-01 ( PROT PHE 31 CZ ) 0.36249E-01 ( PROT PHE 31 C ) 0.45311E-01 ( PROT PHE 31 O ) 0.45311E-01 ( PROT GLY 32 N ) 0.45311E-01 ( PROT GLY 32 H ) 0.36249E-01 ( PROT GLY 32 CA ) 0.45311E-01 ( PROT GLY 32 C ) 0.45311E-01 ( PROT GLY 32 O ) 0.45311E-01 ( PROT LYS 33 N ) 0.45311E-01 ( PROT LYS 33 H ) 0.36249E-01 ( PROT LYS 33 CA ) 0.45311E-01 ( PROT LYS 33 CB ) 0.36249E-01 ( PROT LYS 33 CG ) 0.36249E-01 ( PROT LYS 33 CD ) 0.36249E-01 ( PROT LYS 33 CE ) 0.36249E-01 ( PROT LYS 33 NZ ) 0.36249E-01 ( PROT LYS 33 HZ1 ) 0.36249E-01 ( PROT LYS 33 HZ2 ) 0.36249E-01 ( PROT LYS 33 HZ3 ) 0.36249E-01 ( PROT LYS 33 C ) 0.45311E-01 ( PROT LYS 33 O ) 0.45311E-01 ( PROT PHE 34 N ) 0.45311E-01 ( PROT PHE 34 H ) 0.36249E-01 ( PROT PHE 34 CA ) 0.45311E-01 ( PROT PHE 34 CB ) 0.36249E-01 ( PROT PHE 34 CG ) 0.36249E-01 ( PROT PHE 34 CD1 ) 0.36249E-01 ( PROT PHE 34 CD2 ) 0.36249E-01 ( PROT PHE 34 CE1 ) 0.36249E-01 ( PROT PHE 34 CE2 ) 0.36249E-01 ( PROT PHE 34 CZ ) 0.36249E-01 ( PROT PHE 34 C ) 0.45311E-01 ( PROT PHE 34 O ) 0.45311E-01 ( PROT VAL 35 N ) 0.45311E-01 ( PROT VAL 35 H ) 0.36249E-01 ( PROT VAL 35 CA ) 0.45311E-01 ( PROT VAL 35 CB ) 0.36249E-01 ( PROT VAL 35 CG1 ) 0.36249E-01 ( PROT VAL 35 CG2 ) 0.36249E-01 ( PROT VAL 35 C ) 0.45311E-01 ( PROT VAL 35 O ) 0.45311E-01 ( PROT LEU 36 N ) 0.45311E-01 ( PROT LEU 36 H ) 0.36249E-01 ( PROT LEU 36 CA ) 0.45311E-01 ( PROT LEU 36 CB ) 0.36249E-01 ( PROT LEU 36 CG ) 0.36249E-01 ( PROT LEU 36 CD1 ) 0.36249E-01 ( PROT LEU 36 CD2 ) 0.36249E-01 ( PROT LEU 36 C ) 0.45311E-01 ( PROT LEU 36 O ) 0.45311E-01 ( PROT SER 37 N ) 0.45311E-01 ( PROT SER 37 H ) 0.36249E-01 ( PROT SER 37 CA ) 0.45311E-01 ( PROT SER 37 CB ) 0.36249E-01 ( PROT SER 37 OG ) 0.36249E-01 ( PROT SER 37 HG ) 0.36249E-01 ( PROT SER 37 C ) 0.45311E-01 ( PROT SER 37 O ) 0.45311E-01 ( PROT SER 38 N ) 0.45311E-01 ( PROT SER 38 H ) 0.36249E-01 ( PROT SER 38 CA ) 0.45311E-01 ( PROT SER 38 CB ) 0.36249E-01 ( PROT SER 38 OG ) 0.36249E-01 ( PROT SER 38 HG ) 0.36249E-01 ( PROT SER 38 C ) 0.45311E-01 ( PROT SER 38 O ) 0.45311E-01 ( PROT GLY 39 N ) 0.45311E-01 ( PROT GLY 39 H ) 0.36249E-01 ( PROT GLY 39 CA ) 0.45311E-01 ( PROT GLY 39 C ) 0.45311E-01 ( PROT GLY 39 O ) 0.45311E-01 ( PROT LYS 40 N ) 0.45311E-01 ( PROT LYS 40 H ) 0.36249E-01 ( PROT LYS 40 CA ) 0.45311E-01 ( PROT LYS 40 CB ) 0.36249E-01 ( PROT LYS 40 CG ) 0.36249E-01 ( PROT LYS 40 CD ) 0.36249E-01 ( PROT LYS 40 CE ) 0.36249E-01 ( PROT LYS 40 NZ ) 0.36249E-01 ( PROT LYS 40 HZ1 ) 0.36249E-01 ( PROT LYS 40 HZ2 ) 0.36249E-01 ( PROT LYS 40 HZ3 ) 0.36249E-01 ( PROT LYS 40 C ) 0.45311E-01 ( PROT LYS 40 O ) 0.45311E-01 ( PROT PHE 41 N ) 0.45311E-01 ( PROT PHE 41 H ) 0.36249E-01 ( PROT PHE 41 CA ) 0.45311E-01 ( PROT PHE 41 CB ) 0.36249E-01 ( PROT PHE 41 CG ) 0.36249E-01 ( PROT PHE 41 CD1 ) 0.36249E-01 ( PROT PHE 41 CD2 ) 0.36249E-01 ( PROT PHE 41 CE1 ) 0.36249E-01 ( PROT PHE 41 CE2 ) 0.36249E-01 ( PROT PHE 41 CZ ) 0.36249E-01 ( PROT PHE 41 C ) 0.45311E-01 ( PROT PHE 41 O ) 0.45311E-01 ( PROT TYR 42 N ) 0.45311E-01 ( PROT TYR 42 H ) 0.36249E-01 ( PROT TYR 42 CA ) 0.45311E-01 ( PROT TYR 42 CB ) 0.36249E-01 ( PROT TYR 42 CG ) 0.36249E-01 ( PROT TYR 42 CD1 ) 0.36249E-01 ( PROT TYR 42 CE1 ) 0.36249E-01 ( PROT TYR 42 CD2 ) 0.36249E-01 ( PROT TYR 42 CE2 ) 0.36249E-01 ( PROT TYR 42 CZ ) 0.36249E-01 ( PROT TYR 42 OH ) 0.36249E-01 ( PROT TYR 42 HH ) 0.36249E-01 ( PROT TYR 42 C ) 0.45311E-01 ( PROT TYR 42 O ) 0.45311E-01 ( PROT GLY 43 N ) 0.45311E-01 ( PROT GLY 43 H ) 0.36249E-01 ( PROT GLY 43 CA ) 0.45311E-01 ( PROT GLY 43 C ) 0.45311E-01 ( PROT GLY 43 O ) 0.45311E-01 ( PROT ASP 44 N ) 0.45311E-01 ( PROT ASP 44 H ) 0.36249E-01 ( PROT ASP 44 CA ) 0.45311E-01 ( PROT ASP 44 CB ) 0.36249E-01 ( PROT ASP 44 CG ) 0.36249E-01 ( PROT ASP 44 OD1 ) 0.36249E-01 ( PROT ASP 44 OD2 ) 0.36249E-01 ( PROT ASP 44 C ) 0.45311E-01 ( PROT ASP 44 O ) 0.45311E-01 ( PROT GLU 45 N ) 0.45311E-01 ( PROT GLU 45 H ) 0.36249E-01 ( PROT GLU 45 CA ) 0.45311E-01 ( PROT GLU 45 CB ) 0.36249E-01 ( PROT GLU 45 CG ) 0.36249E-01 ( PROT GLU 45 CD ) 0.36249E-01 ( PROT GLU 45 OE1 ) 0.36249E-01 ( PROT GLU 45 OE2 ) 0.36249E-01 ( PROT GLU 45 C ) 0.45311E-01 ( PROT GLU 45 O ) 0.45311E-01 ( PROT GLU 46 N ) 0.45311E-01 ( PROT GLU 46 H ) 0.36249E-01 ( PROT GLU 46 CA ) 0.45311E-01 ( PROT GLU 46 CB ) 0.36249E-01 ( PROT GLU 46 CG ) 0.36249E-01 ( PROT GLU 46 CD ) 0.36249E-01 ( PROT GLU 46 OE1 ) 0.36249E-01 ( PROT GLU 46 OE2 ) 0.36249E-01 ( PROT GLU 46 C ) 0.45311E-01 ( PROT GLU 46 O ) 0.45311E-01 ( PROT LYS 47 N ) 0.45311E-01 ( PROT LYS 47 H ) 0.36249E-01 ( PROT LYS 47 CA ) 0.45311E-01 ( PROT LYS 47 CB ) 0.36249E-01 ( PROT LYS 47 CG ) 0.36249E-01 ( PROT LYS 47 CD ) 0.36249E-01 ( PROT LYS 47 CE ) 0.36249E-01 ( PROT LYS 47 NZ ) 0.36249E-01 ( PROT LYS 47 HZ1 ) 0.36249E-01 ( PROT LYS 47 HZ2 ) 0.36249E-01 ( PROT LYS 47 HZ3 ) 0.36249E-01 ( PROT LYS 47 C ) 0.45311E-01 ( PROT LYS 47 O ) 0.45311E-01 ( PROT ASP 48 N ) 0.45311E-01 ( PROT ASP 48 H ) 0.36249E-01 ( PROT ASP 48 CA ) 0.45311E-01 ( PROT ASP 48 CB ) 0.36249E-01 ( PROT ASP 48 CG ) 0.36249E-01 ( PROT ASP 48 OD1 ) 0.36249E-01 ( PROT ASP 48 OD2 ) 0.36249E-01 ( PROT ASP 48 C ) 0.45311E-01 ( PROT ASP 48 O ) 0.45311E-01 ( PROT LYS 49 N ) 0.45311E-01 ( PROT LYS 49 H ) 0.36249E-01 ( PROT LYS 49 CA ) 0.45311E-01 ( PROT LYS 49 CB ) 0.36249E-01 ( PROT LYS 49 CG ) 0.36249E-01 ( PROT LYS 49 CD ) 0.36249E-01 ( PROT LYS 49 CE ) 0.36249E-01 ( PROT LYS 49 NZ ) 0.36249E-01 ( PROT LYS 49 HZ1 ) 0.36249E-01 ( PROT LYS 49 HZ2 ) 0.36249E-01 ( PROT LYS 49 HZ3 ) 0.36249E-01 ( PROT LYS 49 C ) 0.45311E-01 ( PROT LYS 49 O ) 0.45311E-01 ( PROT GLY 50 N ) 0.45311E-01 ( PROT GLY 50 H ) 0.36249E-01 ( PROT GLY 50 CA ) 0.45311E-01 ( PROT GLY 50 C ) 0.45311E-01 ( PROT GLY 50 O ) 0.45311E-01 ( PROT LEU 51 N ) 0.45311E-01 ( PROT LEU 51 H ) 0.36249E-01 ( PROT LEU 51 CA ) 0.45311E-01 ( PROT LEU 51 CB ) 0.36249E-01 ( PROT LEU 51 CG ) 0.36249E-01 ( PROT LEU 51 CD1 ) 0.36249E-01 ( PROT LEU 51 CD2 ) 0.36249E-01 ( PROT LEU 51 C ) 0.45311E-01 ( PROT LEU 51 O ) 0.45311E-01 ( PROT GLN 52 N ) 0.45311E-01 ( PROT GLN 52 H ) 0.36249E-01 ( PROT GLN 52 CA ) 0.45311E-01 ( PROT GLN 52 CB ) 0.36249E-01 ( PROT GLN 52 CG ) 0.36249E-01 ( PROT GLN 52 CD ) 0.36249E-01 ( PROT GLN 52 OE1 ) 0.36249E-01 ( PROT GLN 52 NE2 ) 0.36249E-01 ( PROT GLN 52 HE21 ) 0.36249E-01 ( PROT GLN 52 HE22 ) 0.36249E-01 ( PROT GLN 52 C ) 0.45311E-01 ( PROT GLN 52 O ) 0.45311E-01 ( PROT THR 53 N ) 0.45311E-01 ( PROT THR 53 H ) 0.36249E-01 ( PROT THR 53 CA ) 0.45311E-01 ( PROT THR 53 CB ) 0.36249E-01 ( PROT THR 53 OG1 ) 0.36249E-01 ( PROT THR 53 HG1 ) 0.36249E-01 ( PROT THR 53 CG2 ) 0.36249E-01 ( PROT THR 53 C ) 0.45311E-01 ( PROT THR 53 O ) 0.45311E-01 ( PROT SER 54 N ) 0.45311E-01 ( PROT SER 54 H ) 0.36249E-01 ( PROT SER 54 CA ) 0.45311E-01 ( PROT SER 54 CB ) 0.36249E-01 ( PROT SER 54 OG ) 0.36249E-01 ( PROT SER 54 HG ) 0.36249E-01 ( PROT SER 54 C ) 0.45311E-01 ( PROT SER 54 O ) 0.45311E-01 ( PROT GLN 55 N ) 0.45311E-01 ( PROT GLN 55 H ) 0.36249E-01 ( PROT GLN 55 CA ) 0.45311E-01 ( PROT GLN 55 CB ) 0.36249E-01 ( PROT GLN 55 CG ) 0.36249E-01 ( PROT GLN 55 CD ) 0.36249E-01 ( PROT GLN 55 OE1 ) 0.36249E-01 ( PROT GLN 55 NE2 ) 0.36249E-01 ( PROT GLN 55 HE21 ) 0.36249E-01 ( PROT GLN 55 HE22 ) 0.36249E-01 ( PROT GLN 55 C ) 0.45311E-01 ( PROT GLN 55 O ) 0.45311E-01 ( PROT ASP 56 N ) 0.45311E-01 ( PROT ASP 56 H ) 0.36249E-01 ( PROT ASP 56 CA ) 0.45311E-01 ( PROT ASP 56 CB ) 0.36249E-01 ( PROT ASP 56 CG ) 0.36249E-01 ( PROT ASP 56 OD1 ) 0.36249E-01 ( PROT ASP 56 OD2 ) 0.36249E-01 ( PROT ASP 56 C ) 0.45311E-01 ( PROT ASP 56 O ) 0.45311E-01 ( PROT ALA 57 N ) 0.45311E-01 ( PROT ALA 57 H ) 0.36249E-01 ( PROT ALA 57 CA ) 0.45311E-01 ( PROT ALA 57 CB ) 0.36249E-01 ( PROT ALA 57 C ) 0.45311E-01 ( PROT ALA 57 O ) 0.45311E-01 ( PROT ARG 58 N ) 0.45311E-01 ( PROT ARG 58 H ) 0.36249E-01 ( PROT ARG 58 CA ) 0.45311E-01 ( PROT ARG 58 CB ) 0.36249E-01 ( PROT ARG 58 CG ) 0.36249E-01 ( PROT ARG 58 CD ) 0.36249E-01 ( PROT ARG 58 NE ) 0.36249E-01 ( PROT ARG 58 HE ) 0.36249E-01 ( PROT ARG 58 CZ ) 0.36249E-01 ( PROT ARG 58 NH1 ) 0.36249E-01 ( PROT ARG 58 HH11 ) 0.36249E-01 ( PROT ARG 58 HH12 ) 0.36249E-01 ( PROT ARG 58 NH2 ) 0.36249E-01 ( PROT ARG 58 HH21 ) 0.36249E-01 ( PROT ARG 58 HH22 ) 0.36249E-01 ( PROT ARG 58 C ) 0.45311E-01 ( PROT ARG 58 O ) 0.45311E-01 ( PROT PHE 59 N ) 0.45311E-01 ( PROT PHE 59 H ) 0.36249E-01 ( PROT PHE 59 CA ) 0.45311E-01 ( PROT PHE 59 CB ) 0.36249E-01 ( PROT PHE 59 CG ) 0.36249E-01 ( PROT PHE 59 CD1 ) 0.36249E-01 ( PROT PHE 59 CD2 ) 0.36249E-01 ( PROT PHE 59 CE1 ) 0.36249E-01 ( PROT PHE 59 CE2 ) 0.36249E-01 ( PROT PHE 59 CZ ) 0.36249E-01 ( PROT PHE 59 C ) 0.45311E-01 ( PROT PHE 59 O ) 0.45311E-01 ( PROT TYR 60 N ) 0.45311E-01 ( PROT TYR 60 H ) 0.36249E-01 ( PROT TYR 60 CA ) 0.45311E-01 ( PROT TYR 60 CB ) 0.36249E-01 ( PROT TYR 60 CG ) 0.36249E-01 ( PROT TYR 60 CD1 ) 0.36249E-01 ( PROT TYR 60 CE1 ) 0.36249E-01 ( PROT TYR 60 CD2 ) 0.36249E-01 ( PROT TYR 60 CE2 ) 0.36249E-01 ( PROT TYR 60 CZ ) 0.36249E-01 ( PROT TYR 60 OH ) 0.36249E-01 ( PROT TYR 60 HH ) 0.36249E-01 ( PROT TYR 60 C ) 0.45311E-01 ( PROT TYR 60 O ) 0.45311E-01 ( PROT ALA 61 N ) 0.45311E-01 ( PROT ALA 61 H ) 0.36249E-01 ( PROT ALA 61 CA ) 0.45311E-01 ( PROT ALA 61 CB ) 0.36249E-01 ( PROT ALA 61 C ) 0.45311E-01 ( PROT ALA 61 O ) 0.45311E-01 ( PROT LEU 62 N ) 0.45311E-01 ( PROT LEU 62 H ) 0.36249E-01 ( PROT LEU 62 CA ) 0.45311E-01 ( PROT LEU 62 CB ) 0.36249E-01 ( PROT LEU 62 CG ) 0.36249E-01 ( PROT LEU 62 CD1 ) 0.36249E-01 ( PROT LEU 62 CD2 ) 0.36249E-01 ( PROT LEU 62 C ) 0.45311E-01 ( PROT LEU 62 O ) 0.45311E-01 ( PROT SER 63 N ) 0.45311E-01 ( PROT SER 63 H ) 0.36249E-01 ( PROT SER 63 CA ) 0.45311E-01 ( PROT SER 63 CB ) 0.36249E-01 ( PROT SER 63 OG ) 0.36249E-01 ( PROT SER 63 HG ) 0.36249E-01 ( PROT SER 63 C ) 0.45311E-01 ( PROT SER 63 O ) 0.45311E-01 ( PROT ALA 64 N ) 0.45311E-01 ( PROT ALA 64 H ) 0.36249E-01 ( PROT ALA 64 CA ) 0.45311E-01 ( PROT ALA 64 CB ) 0.36249E-01 ( PROT ALA 64 C ) 0.45311E-01 ( PROT ALA 64 O ) 0.45311E-01 ( PROT SER 65 N ) 0.45311E-01 ( PROT SER 65 H ) 0.36249E-01 ( PROT SER 65 CA ) 0.45311E-01 ( PROT SER 65 CB ) 0.36249E-01 ( PROT SER 65 OG ) 0.36249E-01 ( PROT SER 65 HG ) 0.36249E-01 ( PROT SER 65 C ) 0.45311E-01 ( PROT SER 65 O ) 0.45311E-01 ( PROT PHE 66 N ) 0.45311E-01 ( PROT PHE 66 H ) 0.36249E-01 ( PROT PHE 66 CA ) 0.45311E-01 ( PROT PHE 66 CB ) 0.36249E-01 ( PROT PHE 66 CG ) 0.36249E-01 ( PROT PHE 66 CD1 ) 0.36249E-01 ( PROT PHE 66 CD2 ) 0.36249E-01 ( PROT PHE 66 CE1 ) 0.36249E-01 ( PROT PHE 66 CE2 ) 0.36249E-01 ( PROT PHE 66 CZ ) 0.36249E-01 ( PROT PHE 66 C ) 0.45311E-01 ( PROT PHE 66 O ) 0.45311E-01 ( PROT GLU 67 N ) 0.45311E-01 ( PROT GLU 67 H ) 0.36249E-01 ( PROT GLU 67 CA ) 0.45311E-01 ( PROT GLU 67 CB ) 0.36249E-01 ( PROT GLU 67 CG ) 0.36249E-01 ( PROT GLU 67 CD ) 0.36249E-01 ( PROT GLU 67 OE1 ) 0.36249E-01 ( PROT GLU 67 OE2 ) 0.36249E-01 ( PROT GLU 67 C ) 0.45311E-01 ( PROT GLU 67 O ) 0.45311E-01 ( PROT PRO 68 N ) 0.45311E-01 ( PROT PRO 68 CD ) 0.36249E-01 ( PROT PRO 68 CA ) 0.45311E-01 ( PROT PRO 68 CB ) 0.36249E-01 ( PROT PRO 68 CG ) 0.36249E-01 ( PROT PRO 68 C ) 0.45311E-01 ( PROT PRO 68 O ) 0.45311E-01 ( PROT PHE 69 N ) 0.45311E-01 ( PROT PHE 69 H ) 0.36249E-01 ( PROT PHE 69 CA ) 0.45311E-01 ( PROT PHE 69 CB ) 0.36249E-01 ( PROT PHE 69 CG ) 0.36249E-01 ( PROT PHE 69 CD1 ) 0.36249E-01 ( PROT PHE 69 CD2 ) 0.36249E-01 ( PROT PHE 69 CE1 ) 0.36249E-01 ( PROT PHE 69 CE2 ) 0.36249E-01 ( PROT PHE 69 CZ ) 0.36249E-01 ( PROT PHE 69 C ) 0.45311E-01 ( PROT PHE 69 O ) 0.45311E-01 ( PROT SER 70 N ) 0.45311E-01 ( PROT SER 70 H ) 0.36249E-01 ( PROT SER 70 CA ) 0.45311E-01 ( PROT SER 70 CB ) 0.36249E-01 ( PROT SER 70 OG ) 0.36249E-01 ( PROT SER 70 HG ) 0.36249E-01 ( PROT SER 70 C ) 0.45311E-01 ( PROT SER 70 O ) 0.45311E-01 ( PROT ASN 71 N ) 0.45311E-01 ( PROT ASN 71 H ) 0.36249E-01 ( PROT ASN 71 CA ) 0.45311E-01 ( PROT ASN 71 CB ) 0.36249E-01 ( PROT ASN 71 CG ) 0.36249E-01 ( PROT ASN 71 OD1 ) 0.36249E-01 ( PROT ASN 71 ND2 ) 0.36249E-01 ( PROT ASN 71 HD21 ) 0.36249E-01 ( PROT ASN 71 HD22 ) 0.36249E-01 ( PROT ASN 71 C ) 0.45311E-01 ( PROT ASN 71 O ) 0.45311E-01 ( PROT LYS 72 N ) 0.45311E-01 ( PROT LYS 72 H ) 0.36249E-01 ( PROT LYS 72 CA ) 0.45311E-01 ( PROT LYS 72 CB ) 0.36249E-01 ( PROT LYS 72 CG ) 0.36249E-01 ( PROT LYS 72 CD ) 0.36249E-01 ( PROT LYS 72 CE ) 0.36249E-01 ( PROT LYS 72 NZ ) 0.36249E-01 ( PROT LYS 72 HZ1 ) 0.36249E-01 ( PROT LYS 72 HZ2 ) 0.36249E-01 ( PROT LYS 72 HZ3 ) 0.36249E-01 ( PROT LYS 72 C ) 0.45311E-01 ( PROT LYS 72 O ) 0.45311E-01 ( PROT GLY 73 N ) 0.45311E-01 ( PROT GLY 73 H ) 0.36249E-01 ( PROT GLY 73 CA ) 0.45311E-01 ( PROT GLY 73 C ) 0.45311E-01 ( PROT GLY 73 O ) 0.45311E-01 ( PROT GLN 74 N ) 0.45311E-01 ( PROT GLN 74 H ) 0.36249E-01 ( PROT GLN 74 CA ) 0.45311E-01 ( PROT GLN 74 CB ) 0.36249E-01 ( PROT GLN 74 CG ) 0.36249E-01 ( PROT GLN 74 CD ) 0.36249E-01 ( PROT GLN 74 OE1 ) 0.36249E-01 ( PROT GLN 74 NE2 ) 0.36249E-01 ( PROT GLN 74 HE21 ) 0.36249E-01 ( PROT GLN 74 HE22 ) 0.36249E-01 ( PROT GLN 74 C ) 0.45311E-01 ( PROT GLN 74 O ) 0.45311E-01 ( PROT THR 75 N ) 0.45311E-01 ( PROT THR 75 H ) 0.36249E-01 ( PROT THR 75 CA ) 0.45311E-01 ( PROT THR 75 CB ) 0.36249E-01 ( PROT THR 75 OG1 ) 0.36249E-01 ( PROT THR 75 HG1 ) 0.36249E-01 ( PROT THR 75 CG2 ) 0.36249E-01 ( PROT THR 75 C ) 0.45311E-01 ( PROT THR 75 O ) 0.45311E-01 ( PROT LEU 76 N ) 0.45311E-01 ( PROT LEU 76 H ) 0.36249E-01 ( PROT LEU 76 CA ) 0.45311E-01 ( PROT LEU 76 CB ) 0.36249E-01 ( PROT LEU 76 CG ) 0.36249E-01 ( PROT LEU 76 CD1 ) 0.36249E-01 ( PROT LEU 76 CD2 ) 0.36249E-01 ( PROT LEU 76 C ) 0.45311E-01 ( PROT LEU 76 O ) 0.45311E-01 ( PROT VAL 77 N ) 0.45311E-01 ( PROT VAL 77 H ) 0.36249E-01 ( PROT VAL 77 CA ) 0.45311E-01 ( PROT VAL 77 CB ) 0.36249E-01 ( PROT VAL 77 CG1 ) 0.36249E-01 ( PROT VAL 77 CG2 ) 0.36249E-01 ( PROT VAL 77 C ) 0.45311E-01 ( PROT VAL 77 O ) 0.45311E-01 ( PROT VAL 78 N ) 0.45311E-01 ( PROT VAL 78 H ) 0.36249E-01 ( PROT VAL 78 CA ) 0.45311E-01 ( PROT VAL 78 CB ) 0.36249E-01 ( PROT VAL 78 CG1 ) 0.36249E-01 ( PROT VAL 78 CG2 ) 0.36249E-01 ( PROT VAL 78 C ) 0.45311E-01 ( PROT VAL 78 O ) 0.45311E-01 ( PROT GLN 79 N ) 0.45311E-01 ( PROT GLN 79 H ) 0.36249E-01 ( PROT GLN 79 CA ) 0.45311E-01 ( PROT GLN 79 CB ) 0.36249E-01 ( PROT GLN 79 CG ) 0.36249E-01 ( PROT GLN 79 CD ) 0.36249E-01 ( PROT GLN 79 OE1 ) 0.36249E-01 ( PROT GLN 79 NE2 ) 0.36249E-01 ( PROT GLN 79 HE21 ) 0.36249E-01 ( PROT GLN 79 HE22 ) 0.36249E-01 ( PROT GLN 79 C ) 0.45311E-01 ( PROT GLN 79 O ) 0.45311E-01 ( PROT PHE 80 N ) 0.45311E-01 ( PROT PHE 80 H ) 0.36249E-01 ( PROT PHE 80 CA ) 0.45311E-01 ( PROT PHE 80 CB ) 0.36249E-01 ( PROT PHE 80 CG ) 0.36249E-01 ( PROT PHE 80 CD1 ) 0.36249E-01 ( PROT PHE 80 CD2 ) 0.36249E-01 ( PROT PHE 80 CE1 ) 0.36249E-01 ( PROT PHE 80 CE2 ) 0.36249E-01 ( PROT PHE 80 CZ ) 0.36249E-01 ( PROT PHE 80 C ) 0.45311E-01 ( PROT PHE 80 O ) 0.45311E-01 ( PROT THR 81 N ) 0.45311E-01 ( PROT THR 81 H ) 0.36249E-01 ( PROT THR 81 CA ) 0.45311E-01 ( PROT THR 81 CB ) 0.36249E-01 ( PROT THR 81 OG1 ) 0.36249E-01 ( PROT THR 81 HG1 ) 0.36249E-01 ( PROT THR 81 CG2 ) 0.36249E-01 ( PROT THR 81 C ) 0.45311E-01 ( PROT THR 81 O ) 0.45311E-01 ( PROT VAL 82 N ) 0.45311E-01 ( PROT VAL 82 H ) 0.36249E-01 ( PROT VAL 82 CA ) 0.45311E-01 ( PROT VAL 82 CB ) 0.36249E-01 ( PROT VAL 82 CG1 ) 0.36249E-01 ( PROT VAL 82 CG2 ) 0.36249E-01 ( PROT VAL 82 C ) 0.45311E-01 ( PROT VAL 82 O ) 0.45311E-01 ( PROT LYS 83 N ) 0.45311E-01 ( PROT LYS 83 H ) 0.36249E-01 ( PROT LYS 83 CA ) 0.45311E-01 ( PROT LYS 83 CB ) 0.36249E-01 ( PROT LYS 83 CG ) 0.36249E-01 ( PROT LYS 83 CD ) 0.36249E-01 ( PROT LYS 83 CE ) 0.36249E-01 ( PROT LYS 83 NZ ) 0.36249E-01 ( PROT LYS 83 HZ1 ) 0.36249E-01 ( PROT LYS 83 HZ2 ) 0.36249E-01 ( PROT LYS 83 HZ3 ) 0.36249E-01 ( PROT LYS 83 C ) 0.45311E-01 ( PROT LYS 83 O ) 0.45311E-01 ( PROT HIS 84 N ) 0.45311E-01 ( PROT HIS 84 H ) 0.36249E-01 ( PROT HIS 84 CA ) 0.45311E-01 ( PROT HIS 84 CB ) 0.36249E-01 ( PROT HIS 84 CG ) 0.36249E-01 ( PROT HIS 84 ND1 ) 0.36249E-01 ( PROT HIS 84 HD1 ) 0.36249E-01 ( PROT HIS 84 CD2 ) 0.36249E-01 ( PROT HIS 84 NE2 ) 0.36249E-01 ( PROT HIS 84 CE1 ) 0.36249E-01 ( PROT HIS 84 C ) 0.45311E-01 ( PROT HIS 84 O ) 0.45311E-01 ( PROT GLU 85 N ) 0.45311E-01 ( PROT GLU 85 H ) 0.36249E-01 ( PROT GLU 85 CA ) 0.45311E-01 ( PROT GLU 85 CB ) 0.36249E-01 ( PROT GLU 85 CG ) 0.36249E-01 ( PROT GLU 85 CD ) 0.36249E-01 ( PROT GLU 85 OE1 ) 0.36249E-01 ( PROT GLU 85 OE2 ) 0.36249E-01 ( PROT GLU 85 C ) 0.45311E-01 ( PROT GLU 85 O ) 0.45311E-01 ( PROT GLN 86 N ) 0.45311E-01 ( PROT GLN 86 H ) 0.36249E-01 ( PROT GLN 86 CA ) 0.45311E-01 ( PROT GLN 86 CB ) 0.36249E-01 ( PROT GLN 86 CG ) 0.36249E-01 ( PROT GLN 86 CD ) 0.36249E-01 ( PROT GLN 86 OE1 ) 0.36249E-01 ( PROT GLN 86 NE2 ) 0.36249E-01 ( PROT GLN 86 HE21 ) 0.36249E-01 ( PROT GLN 86 HE22 ) 0.36249E-01 ( PROT GLN 86 C ) 0.45311E-01 ( PROT GLN 86 O ) 0.45311E-01 ( PROT ASN 87 N ) 0.45311E-01 ( PROT ASN 87 H ) 0.36249E-01 ( PROT ASN 87 CA ) 0.45311E-01 ( PROT ASN 87 CB ) 0.36249E-01 ( PROT ASN 87 CG ) 0.36249E-01 ( PROT ASN 87 OD1 ) 0.36249E-01 ( PROT ASN 87 ND2 ) 0.36249E-01 ( PROT ASN 87 HD21 ) 0.36249E-01 ( PROT ASN 87 HD22 ) 0.36249E-01 ( PROT ASN 87 C ) 0.45311E-01 ( PROT ASN 87 O ) 0.45311E-01 ( PROT ILE 88 N ) 0.45311E-01 ( PROT ILE 88 H ) 0.36249E-01 ( PROT ILE 88 CA ) 0.45311E-01 ( PROT ILE 88 CB ) 0.36249E-01 ( PROT ILE 88 CG2 ) 0.36249E-01 ( PROT ILE 88 CG1 ) 0.36249E-01 ( PROT ILE 88 CD ) 0.36249E-01 ( PROT ILE 88 C ) 0.45311E-01 ( PROT ILE 88 O ) 0.45311E-01 ( PROT ASP 89 N ) 0.45311E-01 ( PROT ASP 89 H ) 0.36249E-01 ( PROT ASP 89 CA ) 0.45311E-01 ( PROT ASP 89 CB ) 0.36249E-01 ( PROT ASP 89 CG ) 0.36249E-01 ( PROT ASP 89 OD1 ) 0.36249E-01 ( PROT ASP 89 OD2 ) 0.36249E-01 ( PROT ASP 89 C ) 0.45311E-01 ( PROT ASP 89 O ) 0.45311E-01 ( PROT CYS 90 N ) 0.45311E-01 ( PROT CYS 90 H ) 0.36249E-01 ( PROT CYS 90 CA ) 0.45311E-01 ( PROT CYS 90 CB ) 0.36249E-01 ( PROT CYS 90 SG ) 0.36249E-01 ( PROT CYS 90 C ) 0.45311E-01 ( PROT CYS 90 O ) 0.45311E-01 ( PROT GLY 91 N ) 0.45311E-01 ( PROT GLY 91 H ) 0.36249E-01 ( PROT GLY 91 CA ) 0.45311E-01 ( PROT GLY 91 C ) 0.45311E-01 ( PROT GLY 91 O ) 0.45311E-01 ( PROT GLY 92 N ) 0.45311E-01 ( PROT GLY 92 H ) 0.36249E-01 ( PROT GLY 92 CA ) 0.45311E-01 ( PROT GLY 92 C ) 0.45311E-01 ( PROT GLY 92 O ) 0.45311E-01 ( PROT GLY 93 N ) 0.45311E-01 ( PROT GLY 93 H ) 0.36249E-01 ( PROT GLY 93 CA ) 0.45311E-01 ( PROT GLY 93 C ) 0.45311E-01 ( PROT GLY 93 O ) 0.45311E-01 ( PROT TYR 94 N ) 0.45311E-01 ( PROT TYR 94 H ) 0.36249E-01 ( PROT TYR 94 CA ) 0.45311E-01 ( PROT TYR 94 CB ) 0.36249E-01 ( PROT TYR 94 CG ) 0.36249E-01 ( PROT TYR 94 CD1 ) 0.36249E-01 ( PROT TYR 94 CE1 ) 0.36249E-01 ( PROT TYR 94 CD2 ) 0.36249E-01 ( PROT TYR 94 CE2 ) 0.36249E-01 ( PROT TYR 94 CZ ) 0.36249E-01 ( PROT TYR 94 OH ) 0.36249E-01 ( PROT TYR 94 HH ) 0.36249E-01 ( PROT TYR 94 C ) 0.45311E-01 ( PROT TYR 94 O ) 0.45311E-01 ( PROT VAL 95 N ) 0.45311E-01 ( PROT VAL 95 H ) 0.36249E-01 ( PROT VAL 95 CA ) 0.45311E-01 ( PROT VAL 95 CB ) 0.36249E-01 ( PROT VAL 95 CG1 ) 0.36249E-01 ( PROT VAL 95 CG2 ) 0.36249E-01 ( PROT VAL 95 C ) 0.45311E-01 ( PROT VAL 95 O ) 0.45311E-01 ( PROT LYS 96 N ) 0.45311E-01 ( PROT LYS 96 H ) 0.36249E-01 ( PROT LYS 96 CA ) 0.45311E-01 ( PROT LYS 96 CB ) 0.36249E-01 ( PROT LYS 96 CG ) 0.36249E-01 ( PROT LYS 96 CD ) 0.36249E-01 ( PROT LYS 96 CE ) 0.36249E-01 ( PROT LYS 96 NZ ) 0.36249E-01 ( PROT LYS 96 HZ1 ) 0.36249E-01 ( PROT LYS 96 HZ2 ) 0.36249E-01 ( PROT LYS 96 HZ3 ) 0.36249E-01 ( PROT LYS 96 C ) 0.45311E-01 ( PROT LYS 96 O ) 0.45311E-01 ( PROT LEU 97 N ) 0.45311E-01 ( PROT LEU 97 H ) 0.36249E-01 ( PROT LEU 97 CA ) 0.45311E-01 ( PROT LEU 97 CB ) 0.36249E-01 ( PROT LEU 97 CG ) 0.36249E-01 ( PROT LEU 97 CD1 ) 0.36249E-01 ( PROT LEU 97 CD2 ) 0.36249E-01 ( PROT LEU 97 C ) 0.45311E-01 ( PROT LEU 97 O ) 0.45311E-01 ( PROT PHE 98 N ) 0.45311E-01 ( PROT PHE 98 H ) 0.36249E-01 ( PROT PHE 98 CA ) 0.45311E-01 ( PROT PHE 98 CB ) 0.36249E-01 ( PROT PHE 98 CG ) 0.36249E-01 ( PROT PHE 98 CD1 ) 0.36249E-01 ( PROT PHE 98 CD2 ) 0.36249E-01 ( PROT PHE 98 CE1 ) 0.36249E-01 ( PROT PHE 98 CE2 ) 0.36249E-01 ( PROT PHE 98 CZ ) 0.36249E-01 ( PROT PHE 98 C ) 0.45311E-01 ( PROT PHE 98 O ) 0.45311E-01 ( PROT PRO 99 N ) 0.45311E-01 ( PROT PRO 99 CD ) 0.36249E-01 ( PROT PRO 99 CA ) 0.45311E-01 ( PROT PRO 99 CB ) 0.36249E-01 ( PROT PRO 99 CG ) 0.36249E-01 ( PROT PRO 99 C ) 0.45311E-01 ( PROT PRO 99 O ) 0.45311E-01 ( PROT ASN 100 N ) 0.45311E-01 ( PROT ASN 100 H ) 0.36249E-01 ( PROT ASN 100 CA ) 0.45311E-01 ( PROT ASN 100 CB ) 0.36249E-01 ( PROT ASN 100 CG ) 0.36249E-01 ( PROT ASN 100 OD1 ) 0.36249E-01 ( PROT ASN 100 ND2 ) 0.36249E-01 ( PROT ASN 100 HD21 ) 0.36249E-01 ( PROT ASN 100 HD22 ) 0.36249E-01 ( PROT ASN 100 C ) 0.45311E-01 ( PROT ASN 100 O ) 0.45311E-01 ( PROT SER 101 N ) 0.45311E-01 ( PROT SER 101 H ) 0.36249E-01 ( PROT SER 101 CA ) 0.45311E-01 ( PROT SER 101 CB ) 0.36249E-01 ( PROT SER 101 OG ) 0.36249E-01 ( PROT SER 101 HG ) 0.36249E-01 ( PROT SER 101 C ) 0.45311E-01 ( PROT SER 101 O ) 0.45311E-01 ( PROT LEU 102 N ) 0.45311E-01 ( PROT LEU 102 H ) 0.36249E-01 ( PROT LEU 102 CA ) 0.45311E-01 ( PROT LEU 102 CB ) 0.36249E-01 ( PROT LEU 102 CG ) 0.36249E-01 ( PROT LEU 102 CD1 ) 0.36249E-01 ( PROT LEU 102 CD2 ) 0.36249E-01 ( PROT LEU 102 C ) 0.45311E-01 ( PROT LEU 102 O ) 0.45311E-01 ( PROT ASP 103 N ) 0.45311E-01 ( PROT ASP 103 H ) 0.36249E-01 ( PROT ASP 103 CA ) 0.45311E-01 ( PROT ASP 103 CB ) 0.36249E-01 ( PROT ASP 103 CG ) 0.36249E-01 ( PROT ASP 103 OD1 ) 0.36249E-01 ( PROT ASP 103 OD2 ) 0.36249E-01 ( PROT ASP 103 C ) 0.45311E-01 ( PROT ASP 103 O ) 0.45311E-01 ( PROT GLN 104 N ) 0.45311E-01 ( PROT GLN 104 H ) 0.36249E-01 ( PROT GLN 104 CA ) 0.45311E-01 ( PROT GLN 104 CB ) 0.36249E-01 ( PROT GLN 104 CG ) 0.36249E-01 ( PROT GLN 104 CD ) 0.36249E-01 ( PROT GLN 104 OE1 ) 0.36249E-01 ( PROT GLN 104 NE2 ) 0.36249E-01 ( PROT GLN 104 HE21 ) 0.36249E-01 ( PROT GLN 104 HE22 ) 0.36249E-01 ( PROT GLN 104 C ) 0.45311E-01 ( PROT GLN 104 O ) 0.45311E-01 ( PROT THR 105 N ) 0.45311E-01 ( PROT THR 105 H ) 0.36249E-01 ( PROT THR 105 CA ) 0.45311E-01 ( PROT THR 105 CB ) 0.36249E-01 ( PROT THR 105 OG1 ) 0.36249E-01 ( PROT THR 105 HG1 ) 0.36249E-01 ( PROT THR 105 CG2 ) 0.36249E-01 ( PROT THR 105 C ) 0.45311E-01 ( PROT THR 105 O ) 0.45311E-01 ( PROT ASP 106 N ) 0.45311E-01 ( PROT ASP 106 H ) 0.36249E-01 ( PROT ASP 106 CA ) 0.45311E-01 ( PROT ASP 106 CB ) 0.36249E-01 ( PROT ASP 106 CG ) 0.36249E-01 ( PROT ASP 106 OD1 ) 0.36249E-01 ( PROT ASP 106 OD2 ) 0.36249E-01 ( PROT ASP 106 C ) 0.45311E-01 ( PROT ASP 106 O ) 0.45311E-01 ( PROT MET 107 N ) 0.45311E-01 ( PROT MET 107 H ) 0.36249E-01 ( PROT MET 107 CA ) 0.45311E-01 ( PROT MET 107 CB ) 0.36249E-01 ( PROT MET 107 CG ) 0.36249E-01 ( PROT MET 107 SD ) 0.36249E-01 ( PROT MET 107 CE ) 0.36249E-01 ( PROT MET 107 C ) 0.45311E-01 ( PROT MET 107 O ) 0.45311E-01 ( PROT HIS 108 N ) 0.45311E-01 ( PROT HIS 108 H ) 0.36249E-01 ( PROT HIS 108 CA ) 0.45311E-01 ( PROT HIS 108 CB ) 0.36249E-01 ( PROT HIS 108 CG ) 0.36249E-01 ( PROT HIS 108 ND1 ) 0.36249E-01 ( PROT HIS 108 HD1 ) 0.36249E-01 ( PROT HIS 108 CD2 ) 0.36249E-01 ( PROT HIS 108 NE2 ) 0.36249E-01 ( PROT HIS 108 CE1 ) 0.36249E-01 ( PROT HIS 108 C ) 0.45311E-01 ( PROT HIS 108 O ) 0.45311E-01 ( PROT GLY 109 N ) 0.45311E-01 ( PROT GLY 109 H ) 0.36249E-01 ( PROT GLY 109 CA ) 0.45311E-01 ( PROT GLY 109 C ) 0.45311E-01 ( PROT GLY 109 O ) 0.45311E-01 ( PROT ASP 110 N ) 0.45311E-01 ( PROT ASP 110 H ) 0.36249E-01 ( PROT ASP 110 CA ) 0.45311E-01 ( PROT ASP 110 CB ) 0.36249E-01 ( PROT ASP 110 CG ) 0.36249E-01 ( PROT ASP 110 OD1 ) 0.36249E-01 ( PROT ASP 110 OD2 ) 0.36249E-01 ( PROT ASP 110 C ) 0.45311E-01 ( PROT ASP 110 O ) 0.45311E-01 ( PROT SER 111 N ) 0.45311E-01 ( PROT SER 111 H ) 0.36249E-01 ( PROT SER 111 CA ) 0.45311E-01 ( PROT SER 111 CB ) 0.36249E-01 ( PROT SER 111 OG ) 0.36249E-01 ( PROT SER 111 HG ) 0.36249E-01 ( PROT SER 111 C ) 0.45311E-01 ( PROT SER 111 O ) 0.45311E-01 ( PROT GLU 112 N ) 0.45311E-01 ( PROT GLU 112 H ) 0.36249E-01 ( PROT GLU 112 CA ) 0.45311E-01 ( PROT GLU 112 CB ) 0.36249E-01 ( PROT GLU 112 CG ) 0.36249E-01 ( PROT GLU 112 CD ) 0.36249E-01 ( PROT GLU 112 OE1 ) 0.36249E-01 ( PROT GLU 112 OE2 ) 0.36249E-01 ( PROT GLU 112 C ) 0.45311E-01 ( PROT GLU 112 O ) 0.45311E-01 ( PROT TYR 113 N ) 0.45311E-01 ( PROT TYR 113 H ) 0.36249E-01 ( PROT TYR 113 CA ) 0.45311E-01 ( PROT TYR 113 CB ) 0.36249E-01 ( PROT TYR 113 CG ) 0.36249E-01 ( PROT TYR 113 CD1 ) 0.36249E-01 ( PROT TYR 113 CE1 ) 0.36249E-01 ( PROT TYR 113 CD2 ) 0.36249E-01 ( PROT TYR 113 CE2 ) 0.36249E-01 ( PROT TYR 113 CZ ) 0.36249E-01 ( PROT TYR 113 OH ) 0.36249E-01 ( PROT TYR 113 HH ) 0.36249E-01 ( PROT TYR 113 C ) 0.45311E-01 ( PROT TYR 113 O ) 0.45311E-01 ( PROT ASN 114 N ) 0.45311E-01 ( PROT ASN 114 H ) 0.36249E-01 ( PROT ASN 114 CA ) 0.45311E-01 ( PROT ASN 114 CB ) 0.36249E-01 ( PROT ASN 114 CG ) 0.36249E-01 ( PROT ASN 114 OD1 ) 0.36249E-01 ( PROT ASN 114 ND2 ) 0.36249E-01 ( PROT ASN 114 HD21 ) 0.36249E-01 ( PROT ASN 114 HD22 ) 0.36249E-01 ( PROT ASN 114 C ) 0.45311E-01 ( PROT ASN 114 O ) 0.45311E-01 ( PROT ILE 115 N ) 0.45311E-01 ( PROT ILE 115 H ) 0.36249E-01 ( PROT ILE 115 CA ) 0.45311E-01 ( PROT ILE 115 CB ) 0.36249E-01 ( PROT ILE 115 CG2 ) 0.36249E-01 ( PROT ILE 115 CG1 ) 0.36249E-01 ( PROT ILE 115 CD ) 0.36249E-01 ( PROT ILE 115 C ) 0.45311E-01 ( PROT ILE 115 O ) 0.45311E-01 ( PROT MET 116 N ) 0.45311E-01 ( PROT MET 116 H ) 0.36249E-01 ( PROT MET 116 CA ) 0.45311E-01 ( PROT MET 116 CB ) 0.36249E-01 ( PROT MET 116 CG ) 0.36249E-01 ( PROT MET 116 SD ) 0.36249E-01 ( PROT MET 116 CE ) 0.36249E-01 ( PROT MET 116 C ) 0.45311E-01 ( PROT MET 116 O ) 0.45311E-01 ( PROT PHE 117 N ) 0.45311E-01 ( PROT PHE 117 H ) 0.36249E-01 ( PROT PHE 117 CA ) 0.45311E-01 ( PROT PHE 117 CB ) 0.36249E-01 ( PROT PHE 117 CG ) 0.36249E-01 ( PROT PHE 117 CD1 ) 0.36249E-01 ( PROT PHE 117 CD2 ) 0.36249E-01 ( PROT PHE 117 CE1 ) 0.36249E-01 ( PROT PHE 117 CE2 ) 0.36249E-01 ( PROT PHE 117 CZ ) 0.36249E-01 ( PROT PHE 117 C ) 0.45311E-01 ( PROT PHE 117 O ) 0.45311E-01 ( PROT GLY 118 N ) 0.45311E-01 ( PROT GLY 118 H ) 0.36249E-01 ( PROT GLY 118 CA ) 0.45311E-01 ( PROT GLY 118 C ) 0.45311E-01 ( PROT GLY 118 O ) 0.45311E-01 ( PROT PRO 119 N ) 0.45311E-01 ( PROT PRO 119 CD ) 0.36249E-01 ( PROT PRO 119 CA ) 0.45311E-01 ( PROT PRO 119 CB ) 0.36249E-01 ( PROT PRO 119 CG ) 0.36249E-01 ( PROT PRO 119 C ) 0.45311E-01 ( PROT PRO 119 O ) 0.45311E-01 ( PROT ASP 120 N ) 0.45311E-01 ( PROT ASP 120 H ) 0.36249E-01 ( PROT ASP 120 CA ) 0.45311E-01 ( PROT ASP 120 CB ) 0.36249E-01 ( PROT ASP 120 CG ) 0.36249E-01 ( PROT ASP 120 OD1 ) 0.36249E-01 ( PROT ASP 120 OD2 ) 0.36249E-01 ( PROT ASP 120 C ) 0.45311E-01 ( PROT ASP 120 O ) 0.45311E-01 ( PROT ILE 121 N ) 0.45311E-01 ( PROT ILE 121 H ) 0.36249E-01 ( PROT ILE 121 CA ) 0.45311E-01 ( PROT ILE 121 CB ) 0.36249E-01 ( PROT ILE 121 CG2 ) 0.36249E-01 ( PROT ILE 121 CG1 ) 0.36249E-01 ( PROT ILE 121 CD ) 0.36249E-01 ( PROT ILE 121 C ) 0.45311E-01 ( PROT ILE 121 O ) 0.45311E-01 ( PROT CYS 122 N ) 0.45311E-01 ( PROT CYS 122 H ) 0.36249E-01 ( PROT CYS 122 CA ) 0.45311E-01 ( PROT CYS 122 CB ) 0.36249E-01 ( PROT CYS 122 SG ) 0.36249E-01 ( PROT CYS 122 C ) 0.45311E-01 ( PROT CYS 122 O ) 0.45311E-01 ( PROT GLY 123 N ) 0.45311E-01 ( PROT GLY 123 H ) 0.36249E-01 ( PROT GLY 123 CA ) 0.45311E-01 ( PROT GLY 123 C ) 0.45311E-01 ( PROT GLY 123 O ) 0.45311E-01 ( PROT PRO 124 N ) 0.45311E-01 ( PROT PRO 124 CD ) 0.36249E-01 ( PROT PRO 124 CA ) 0.45311E-01 ( PROT PRO 124 CB ) 0.36249E-01 ( PROT PRO 124 CG ) 0.36249E-01 ( PROT PRO 124 C ) 0.45311E-01 ( PROT PRO 124 O ) 0.45311E-01 ( PROT GLY 125 N ) 0.45311E-01 ( PROT GLY 125 H ) 0.36249E-01 ( PROT GLY 125 CA ) 0.45311E-01 ( PROT GLY 125 C ) 0.45311E-01 ( PROT GLY 125 O ) 0.45311E-01 ( PROT THR 126 N ) 0.45311E-01 ( PROT THR 126 H ) 0.36249E-01 ( PROT THR 126 CA ) 0.45311E-01 ( PROT THR 126 CB ) 0.36249E-01 ( PROT THR 126 OG1 ) 0.36249E-01 ( PROT THR 126 HG1 ) 0.36249E-01 ( PROT THR 126 CG2 ) 0.36249E-01 ( PROT THR 126 C ) 0.45311E-01 ( PROT THR 126 O ) 0.45311E-01 ( PROT LYS 127 N ) 0.45311E-01 ( PROT LYS 127 H ) 0.36249E-01 ( PROT LYS 127 CA ) 0.45311E-01 ( PROT LYS 127 CB ) 0.36249E-01 ( PROT LYS 127 CG ) 0.36249E-01 ( PROT LYS 127 CD ) 0.36249E-01 ( PROT LYS 127 CE ) 0.36249E-01 ( PROT LYS 127 NZ ) 0.36249E-01 ( PROT LYS 127 HZ1 ) 0.36249E-01 ( PROT LYS 127 HZ2 ) 0.36249E-01 ( PROT LYS 127 HZ3 ) 0.36249E-01 ( PROT LYS 127 C ) 0.45311E-01 ( PROT LYS 127 O ) 0.45311E-01 ( PROT LYS 128 N ) 0.45311E-01 ( PROT LYS 128 H ) 0.36249E-01 ( PROT LYS 128 CA ) 0.45311E-01 ( PROT LYS 128 CB ) 0.36249E-01 ( PROT LYS 128 CG ) 0.36249E-01 ( PROT LYS 128 CD ) 0.36249E-01 ( PROT LYS 128 CE ) 0.36249E-01 ( PROT LYS 128 NZ ) 0.36249E-01 ( PROT LYS 128 HZ1 ) 0.36249E-01 ( PROT LYS 128 HZ2 ) 0.36249E-01 ( PROT LYS 128 HZ3 ) 0.36249E-01 ( PROT LYS 128 C ) 0.45311E-01 ( PROT LYS 128 O ) 0.45311E-01 ( PROT VAL 129 N ) 0.45311E-01 ( PROT VAL 129 H ) 0.36249E-01 ( PROT VAL 129 CA ) 0.45311E-01 ( PROT VAL 129 CB ) 0.36249E-01 ( PROT VAL 129 CG1 ) 0.36249E-01 ( PROT VAL 129 CG2 ) 0.36249E-01 ( PROT VAL 129 C ) 0.45311E-01 ( PROT VAL 129 O ) 0.45311E-01 ( PROT HIS 130 N ) 0.45311E-01 ( PROT HIS 130 H ) 0.36249E-01 ( PROT HIS 130 CA ) 0.45311E-01 ( PROT HIS 130 CB ) 0.36249E-01 ( PROT HIS 130 CG ) 0.36249E-01 ( PROT HIS 130 ND1 ) 0.36249E-01 ( PROT HIS 130 HD1 ) 0.36249E-01 ( PROT HIS 130 CD2 ) 0.36249E-01 ( PROT HIS 130 NE2 ) 0.36249E-01 ( PROT HIS 130 CE1 ) 0.36249E-01 ( PROT HIS 130 C ) 0.45311E-01 ( PROT HIS 130 O ) 0.45311E-01 ( PROT VAL 131 N ) 0.45311E-01 ( PROT VAL 131 H ) 0.36249E-01 ( PROT VAL 131 CA ) 0.45311E-01 ( PROT VAL 131 CB ) 0.36249E-01 ( PROT VAL 131 CG1 ) 0.36249E-01 ( PROT VAL 131 CG2 ) 0.36249E-01 ( PROT VAL 131 C ) 0.45311E-01 ( PROT VAL 131 O ) 0.45311E-01 ( PROT ILE 132 N ) 0.45311E-01 ( PROT ILE 132 H ) 0.36249E-01 ( PROT ILE 132 CA ) 0.45311E-01 ( PROT ILE 132 CB ) 0.36249E-01 ( PROT ILE 132 CG2 ) 0.36249E-01 ( PROT ILE 132 CG1 ) 0.36249E-01 ( PROT ILE 132 CD ) 0.36249E-01 ( PROT ILE 132 C ) 0.45311E-01 ( PROT ILE 132 O ) 0.45311E-01 ( PROT PHE 133 N ) 0.45311E-01 ( PROT PHE 133 H ) 0.36249E-01 ( PROT PHE 133 CA ) 0.45311E-01 ( PROT PHE 133 CB ) 0.36249E-01 ( PROT PHE 133 CG ) 0.36249E-01 ( PROT PHE 133 CD1 ) 0.36249E-01 ( PROT PHE 133 CD2 ) 0.36249E-01 ( PROT PHE 133 CE1 ) 0.36249E-01 ( PROT PHE 133 CE2 ) 0.36249E-01 ( PROT PHE 133 CZ ) 0.36249E-01 ( PROT PHE 133 C ) 0.45311E-01 ( PROT PHE 133 O ) 0.45311E-01 ( PROT ASN 134 N ) 0.45311E-01 ( PROT ASN 134 H ) 0.36249E-01 ( PROT ASN 134 CA ) 0.45311E-01 ( PROT ASN 134 CB ) 0.36249E-01 ( PROT ASN 134 CG ) 0.36249E-01 ( PROT ASN 134 OD1 ) 0.36249E-01 ( PROT ASN 134 ND2 ) 0.36249E-01 ( PROT ASN 134 HD21 ) 0.36249E-01 ( PROT ASN 134 HD22 ) 0.36249E-01 ( PROT ASN 134 C ) 0.45311E-01 ( PROT ASN 134 O ) 0.45311E-01 ( PROT TYR 135 N ) 0.45311E-01 ( PROT TYR 135 H ) 0.36249E-01 ( PROT TYR 135 CA ) 0.45311E-01 ( PROT TYR 135 CB ) 0.36249E-01 ( PROT TYR 135 CG ) 0.36249E-01 ( PROT TYR 135 CD1 ) 0.36249E-01 ( PROT TYR 135 CE1 ) 0.36249E-01 ( PROT TYR 135 CD2 ) 0.36249E-01 ( PROT TYR 135 CE2 ) 0.36249E-01 ( PROT TYR 135 CZ ) 0.36249E-01 ( PROT TYR 135 OH ) 0.36249E-01 ( PROT TYR 135 HH ) 0.36249E-01 ( PROT TYR 135 C ) 0.45311E-01 ( PROT TYR 135 O ) 0.45311E-01 ( PROT LYS 136 N ) 0.45311E-01 ( PROT LYS 136 H ) 0.36249E-01 ( PROT LYS 136 CA ) 0.45311E-01 ( PROT LYS 136 CB ) 0.36249E-01 ( PROT LYS 136 CG ) 0.36249E-01 ( PROT LYS 136 CD ) 0.36249E-01 ( PROT LYS 136 CE ) 0.36249E-01 ( PROT LYS 136 NZ ) 0.36249E-01 ( PROT LYS 136 HZ1 ) 0.36249E-01 ( PROT LYS 136 HZ2 ) 0.36249E-01 ( PROT LYS 136 HZ3 ) 0.36249E-01 ( PROT LYS 136 C ) 0.45311E-01 ( PROT LYS 136 O ) 0.45311E-01 ( PROT GLY 137 N ) 0.45311E-01 ( PROT GLY 137 H ) 0.36249E-01 ( PROT GLY 137 CA ) 0.45311E-01 ( PROT GLY 137 C ) 0.45311E-01 ( PROT GLY 137 O ) 0.45311E-01 ( PROT LYS 138 N ) 0.45311E-01 ( PROT LYS 138 H ) 0.36249E-01 ( PROT LYS 138 CA ) 0.45311E-01 ( PROT LYS 138 CB ) 0.36249E-01 ( PROT LYS 138 CG ) 0.36249E-01 ( PROT LYS 138 CD ) 0.36249E-01 ( PROT LYS 138 CE ) 0.36249E-01 ( PROT LYS 138 NZ ) 0.36249E-01 ( PROT LYS 138 HZ1 ) 0.36249E-01 ( PROT LYS 138 HZ2 ) 0.36249E-01 ( PROT LYS 138 HZ3 ) 0.36249E-01 ( PROT LYS 138 C ) 0.45311E-01 ( PROT LYS 138 O ) 0.45311E-01 ( PROT ASN 139 N ) 0.45311E-01 ( PROT ASN 139 H ) 0.36249E-01 ( PROT ASN 139 CA ) 0.45311E-01 ( PROT ASN 139 CB ) 0.36249E-01 ( PROT ASN 139 CG ) 0.36249E-01 ( PROT ASN 139 OD1 ) 0.36249E-01 ( PROT ASN 139 ND2 ) 0.36249E-01 ( PROT ASN 139 HD21 ) 0.36249E-01 ( PROT ASN 139 HD22 ) 0.36249E-01 ( PROT ASN 139 C ) 0.45311E-01 ( PROT ASN 139 O ) 0.45311E-01 ( PROT VAL 140 N ) 0.45311E-01 ( PROT VAL 140 H ) 0.36249E-01 ( PROT VAL 140 CA ) 0.45311E-01 ( PROT VAL 140 CB ) 0.36249E-01 ( PROT VAL 140 CG1 ) 0.36249E-01 ( PROT VAL 140 CG2 ) 0.36249E-01 ( PROT VAL 140 C ) 0.45311E-01 ( PROT VAL 140 O ) 0.45311E-01 ( PROT LEU 141 N ) 0.45311E-01 ( PROT LEU 141 H ) 0.36249E-01 ( PROT LEU 141 CA ) 0.45311E-01 ( PROT LEU 141 CB ) 0.36249E-01 ( PROT LEU 141 CG ) 0.36249E-01 ( PROT LEU 141 CD1 ) 0.36249E-01 ( PROT LEU 141 CD2 ) 0.36249E-01 ( PROT LEU 141 C ) 0.45311E-01 ( PROT LEU 141 O ) 0.45311E-01 ( PROT ILE 142 N ) 0.45311E-01 ( PROT ILE 142 H ) 0.36249E-01 ( PROT ILE 142 CA ) 0.45311E-01 ( PROT ILE 142 CB ) 0.36249E-01 ( PROT ILE 142 CG2 ) 0.36249E-01 ( PROT ILE 142 CG1 ) 0.36249E-01 ( PROT ILE 142 CD ) 0.36249E-01 ( PROT ILE 142 C ) 0.45311E-01 ( PROT ILE 142 O ) 0.45311E-01 ( PROT ASN 143 N ) 0.45311E-01 ( PROT ASN 143 H ) 0.36249E-01 ( PROT ASN 143 CA ) 0.45311E-01 ( PROT ASN 143 CB ) 0.36249E-01 ( PROT ASN 143 CG ) 0.36249E-01 ( PROT ASN 143 OD1 ) 0.36249E-01 ( PROT ASN 143 ND2 ) 0.36249E-01 ( PROT ASN 143 HD21 ) 0.36249E-01 ( PROT ASN 143 HD22 ) 0.36249E-01 ( PROT ASN 143 C ) 0.45311E-01 ( PROT ASN 143 O ) 0.45311E-01 ( PROT LYS 144 N ) 0.45311E-01 ( PROT LYS 144 H ) 0.36249E-01 ( PROT LYS 144 CA ) 0.45311E-01 ( PROT LYS 144 CB ) 0.36249E-01 ( PROT LYS 144 CG ) 0.36249E-01 ( PROT LYS 144 CD ) 0.36249E-01 ( PROT LYS 144 CE ) 0.36249E-01 ( PROT LYS 144 NZ ) 0.36249E-01 ( PROT LYS 144 HZ1 ) 0.36249E-01 ( PROT LYS 144 HZ2 ) 0.36249E-01 ( PROT LYS 144 HZ3 ) 0.36249E-01 ( PROT LYS 144 C ) 0.45311E-01 ( PROT LYS 144 O ) 0.45311E-01 ( PROT ASP 145 N ) 0.45311E-01 ( PROT ASP 145 H ) 0.36249E-01 ( PROT ASP 145 CA ) 0.45311E-01 ( PROT ASP 145 CB ) 0.36249E-01 ( PROT ASP 145 CG ) 0.36249E-01 ( PROT ASP 145 OD1 ) 0.36249E-01 ( PROT ASP 145 OD2 ) 0.36249E-01 ( PROT ASP 145 C ) 0.45311E-01 ( PROT ASP 145 O ) 0.45311E-01 ( PROT ILE 146 N ) 0.45311E-01 ( PROT ILE 146 H ) 0.36249E-01 ( PROT ILE 146 CA ) 0.45311E-01 ( PROT ILE 146 CB ) 0.36249E-01 ( PROT ILE 146 CG2 ) 0.36249E-01 ( PROT ILE 146 CG1 ) 0.36249E-01 ( PROT ILE 146 CD ) 0.36249E-01 ( PROT ILE 146 C ) 0.45311E-01 ( PROT ILE 146 O ) 0.45311E-01 ( PROT ARG 147 N ) 0.45311E-01 ( PROT ARG 147 H ) 0.36249E-01 ( PROT ARG 147 CA ) 0.45311E-01 ( PROT ARG 147 CB ) 0.36249E-01 ( PROT ARG 147 CG ) 0.36249E-01 ( PROT ARG 147 CD ) 0.36249E-01 ( PROT ARG 147 NE ) 0.36249E-01 ( PROT ARG 147 HE ) 0.36249E-01 ( PROT ARG 147 CZ ) 0.36249E-01 ( PROT ARG 147 NH1 ) 0.36249E-01 ( PROT ARG 147 HH11 ) 0.36249E-01 ( PROT ARG 147 HH12 ) 0.36249E-01 ( PROT ARG 147 NH2 ) 0.36249E-01 ( PROT ARG 147 HH21 ) 0.36249E-01 ( PROT ARG 147 HH22 ) 0.36249E-01 ( PROT ARG 147 C ) 0.45311E-01 ( PROT ARG 147 O ) 0.45311E-01 ( PROT CYS 148 N ) 0.45311E-01 ( PROT CYS 148 H ) 0.36249E-01 ( PROT CYS 148 CA ) 0.45311E-01 ( PROT CYS 148 CB ) 0.36249E-01 ( PROT CYS 148 SG ) 0.36249E-01 ( PROT CYS 148 C ) 0.45311E-01 ( PROT CYS 148 O ) 0.45311E-01 ( PROT LYS 149 N ) 0.45311E-01 ( PROT LYS 149 H ) 0.36249E-01 ( PROT LYS 149 CA ) 0.45311E-01 ( PROT LYS 149 CB ) 0.36249E-01 ( PROT LYS 149 CG ) 0.36249E-01 ( PROT LYS 149 CD ) 0.36249E-01 ( PROT LYS 149 CE ) 0.36249E-01 ( PROT LYS 149 NZ ) 0.36249E-01 ( PROT LYS 149 HZ1 ) 0.36249E-01 ( PROT LYS 149 HZ2 ) 0.36249E-01 ( PROT LYS 149 HZ3 ) 0.36249E-01 ( PROT LYS 149 C ) 0.45311E-01 ( PROT LYS 149 O ) 0.45311E-01 ( PROT ASP 150 N ) 0.45311E-01 ( PROT ASP 150 H ) 0.36249E-01 ( PROT ASP 150 CA ) 0.45311E-01 ( PROT ASP 150 CB ) 0.36249E-01 ( PROT ASP 150 CG ) 0.36249E-01 ( PROT ASP 150 OD1 ) 0.36249E-01 ( PROT ASP 150 OD2 ) 0.36249E-01 ( PROT ASP 150 C ) 0.45311E-01 ( PROT ASP 150 O ) 0.45311E-01 ( PROT ASP 151 N ) 0.45311E-01 ( PROT ASP 151 H ) 0.36249E-01 ( PROT ASP 151 CA ) 0.45311E-01 ( PROT ASP 151 CB ) 0.36249E-01 ( PROT ASP 151 CG ) 0.36249E-01 ( PROT ASP 151 OD1 ) 0.36249E-01 ( PROT ASP 151 OD2 ) 0.36249E-01 ( PROT ASP 151 C ) 0.45311E-01 ( PROT ASP 151 O ) 0.45311E-01 ( PROT GLU 152 N ) 0.45311E-01 ( PROT GLU 152 H ) 0.36249E-01 ( PROT GLU 152 CA ) 0.45311E-01 ( PROT GLU 152 CB ) 0.36249E-01 ( PROT GLU 152 CG ) 0.36249E-01 ( PROT GLU 152 CD ) 0.36249E-01 ( PROT GLU 152 OE1 ) 0.36249E-01 ( PROT GLU 152 OE2 ) 0.36249E-01 ( PROT GLU 152 C ) 0.45311E-01 ( PROT GLU 152 O ) 0.45311E-01 ( PROT PHE 153 N ) 0.45311E-01 ( PROT PHE 153 H ) 0.36249E-01 ( PROT PHE 153 CA ) 0.45311E-01 ( PROT PHE 153 CB ) 0.36249E-01 ( PROT PHE 153 CG ) 0.36249E-01 ( PROT PHE 153 CD1 ) 0.36249E-01 ( PROT PHE 153 CD2 ) 0.36249E-01 ( PROT PHE 153 CE1 ) 0.36249E-01 ( PROT PHE 153 CE2 ) 0.36249E-01 ( PROT PHE 153 CZ ) 0.36249E-01 ( PROT PHE 153 C ) 0.45311E-01 ( PROT PHE 153 O ) 0.45311E-01 ( PROT THR 154 N ) 0.45311E-01 ( PROT THR 154 H ) 0.36249E-01 ( PROT THR 154 CA ) 0.45311E-01 ( PROT THR 154 CB ) 0.36249E-01 ( PROT THR 154 OG1 ) 0.36249E-01 ( PROT THR 154 HG1 ) 0.36249E-01 ( PROT THR 154 CG2 ) 0.36249E-01 ( PROT THR 154 C ) 0.45311E-01 ( PROT THR 154 O ) 0.45311E-01 ( PROT HIS 155 N ) 0.45311E-01 ( PROT HIS 155 H ) 0.36249E-01 ( PROT HIS 155 CA ) 0.45311E-01 ( PROT HIS 155 CB ) 0.36249E-01 ( PROT HIS 155 CG ) 0.36249E-01 ( PROT HIS 155 ND1 ) 0.36249E-01 ( PROT HIS 155 HD1 ) 0.36249E-01 ( PROT HIS 155 CD2 ) 0.36249E-01 ( PROT HIS 155 NE2 ) 0.36249E-01 ( PROT HIS 155 CE1 ) 0.36249E-01 ( PROT HIS 155 C ) 0.45311E-01 ( PROT HIS 155 O ) 0.45311E-01 ( PROT LEU 156 N ) 0.45311E-01 ( PROT LEU 156 H ) 0.36249E-01 ( PROT LEU 156 CA ) 0.45311E-01 ( PROT LEU 156 CB ) 0.36249E-01 ( PROT LEU 156 CG ) 0.36249E-01 ( PROT LEU 156 CD1 ) 0.36249E-01 ( PROT LEU 156 CD2 ) 0.36249E-01 ( PROT LEU 156 C ) 0.45311E-01 ( PROT LEU 156 O ) 0.45311E-01 ( PROT TYR 157 N ) 0.45311E-01 ( PROT TYR 157 H ) 0.36249E-01 ( PROT TYR 157 CA ) 0.45311E-01 ( PROT TYR 157 CB ) 0.36249E-01 ( PROT TYR 157 CG ) 0.36249E-01 ( PROT TYR 157 CD1 ) 0.36249E-01 ( PROT TYR 157 CE1 ) 0.36249E-01 ( PROT TYR 157 CD2 ) 0.36249E-01 ( PROT TYR 157 CE2 ) 0.36249E-01 ( PROT TYR 157 CZ ) 0.36249E-01 ( PROT TYR 157 OH ) 0.36249E-01 ( PROT TYR 157 HH ) 0.36249E-01 ( PROT TYR 157 C ) 0.45311E-01 ( PROT TYR 157 O ) 0.45311E-01 ( PROT THR 158 N ) 0.45311E-01 ( PROT THR 158 H ) 0.36249E-01 ( PROT THR 158 CA ) 0.45311E-01 ( PROT THR 158 CB ) 0.36249E-01 ( PROT THR 158 OG1 ) 0.36249E-01 ( PROT THR 158 HG1 ) 0.36249E-01 ( PROT THR 158 CG2 ) 0.36249E-01 ( PROT THR 158 C ) 0.45311E-01 ( PROT THR 158 O ) 0.45311E-01 ( PROT LEU 159 N ) 0.45311E-01 ( PROT LEU 159 H ) 0.36249E-01 ( PROT LEU 159 CA ) 0.45311E-01 ( PROT LEU 159 CB ) 0.36249E-01 ( PROT LEU 159 CG ) 0.36249E-01 ( PROT LEU 159 CD1 ) 0.36249E-01 ( PROT LEU 159 CD2 ) 0.36249E-01 ( PROT LEU 159 C ) 0.45311E-01 ( PROT LEU 159 O ) 0.45311E-01 ( PROT ILE 160 N ) 0.45311E-01 ( PROT ILE 160 H ) 0.36249E-01 ( PROT ILE 160 CA ) 0.45311E-01 ( PROT ILE 160 CB ) 0.36249E-01 ( PROT ILE 160 CG2 ) 0.36249E-01 ( PROT ILE 160 CG1 ) 0.36249E-01 ( PROT ILE 160 CD ) 0.36249E-01 ( PROT ILE 160 C ) 0.45311E-01 ( PROT ILE 160 O ) 0.45311E-01 ( PROT VAL 161 N ) 0.45311E-01 ( PROT VAL 161 H ) 0.36249E-01 ( PROT VAL 161 CA ) 0.45311E-01 ( PROT VAL 161 CB ) 0.36249E-01 ( PROT VAL 161 CG1 ) 0.36249E-01 ( PROT VAL 161 CG2 ) 0.36249E-01 ( PROT VAL 161 C ) 0.45311E-01 ( PROT VAL 161 O ) 0.45311E-01 ( PROT ARG 162 N ) 0.45311E-01 ( PROT ARG 162 H ) 0.36249E-01 ( PROT ARG 162 CA ) 0.45311E-01 ( PROT ARG 162 CB ) 0.36249E-01 ( PROT ARG 162 CG ) 0.36249E-01 ( PROT ARG 162 CD ) 0.36249E-01 ( PROT ARG 162 NE ) 0.36249E-01 ( PROT ARG 162 HE ) 0.36249E-01 ( PROT ARG 162 CZ ) 0.36249E-01 ( PROT ARG 162 NH1 ) 0.36249E-01 ( PROT ARG 162 HH11 ) 0.36249E-01 ( PROT ARG 162 HH12 ) 0.36249E-01 ( PROT ARG 162 NH2 ) 0.36249E-01 ( PROT ARG 162 HH21 ) 0.36249E-01 ( PROT ARG 162 HH22 ) 0.36249E-01 ( PROT ARG 162 C ) 0.45311E-01 ( PROT ARG 162 O ) 0.45311E-01 ( PROT PRO 163 N ) 0.45311E-01 ( PROT PRO 163 CD ) 0.36249E-01 ( PROT PRO 163 CA ) 0.45311E-01 ( PROT PRO 163 CB ) 0.36249E-01 ( PROT PRO 163 CG ) 0.36249E-01 ( PROT PRO 163 C ) 0.45311E-01 ( PROT PRO 163 O ) 0.45311E-01 ( PROT ASP 164 N ) 0.45311E-01 ( PROT ASP 164 H ) 0.36249E-01 ( PROT ASP 164 CA ) 0.45311E-01 ( PROT ASP 164 CB ) 0.36249E-01 ( PROT ASP 164 CG ) 0.36249E-01 ( PROT ASP 164 OD1 ) 0.36249E-01 ( PROT ASP 164 OD2 ) 0.36249E-01 ( PROT ASP 164 C ) 0.45311E-01 ( PROT ASP 164 O ) 0.45311E-01 ( PROT ASN 165 N ) 0.45311E-01 ( PROT ASN 165 H ) 0.36249E-01 ( PROT ASN 165 CA ) 0.45311E-01 ( PROT ASN 165 CB ) 0.36249E-01 ( PROT ASN 165 CG ) 0.36249E-01 ( PROT ASN 165 OD1 ) 0.36249E-01 ( PROT ASN 165 ND2 ) 0.36249E-01 ( PROT ASN 165 HD21 ) 0.36249E-01 ( PROT ASN 165 HD22 ) 0.36249E-01 ( PROT ASN 165 C ) 0.45311E-01 ( PROT ASN 165 O ) 0.45311E-01 ( PROT THR 166 N ) 0.45311E-01 ( PROT THR 166 H ) 0.36249E-01 ( PROT THR 166 CA ) 0.45311E-01 ( PROT THR 166 CB ) 0.36249E-01 ( PROT THR 166 OG1 ) 0.36249E-01 ( PROT THR 166 HG1 ) 0.36249E-01 ( PROT THR 166 CG2 ) 0.36249E-01 ( PROT THR 166 C ) 0.45311E-01 ( PROT THR 166 O ) 0.45311E-01 ( PROT TYR 167 N ) 0.45311E-01 ( PROT TYR 167 H ) 0.36249E-01 ( PROT TYR 167 CA ) 0.45311E-01 ( PROT TYR 167 CB ) 0.36249E-01 ( PROT TYR 167 CG ) 0.36249E-01 ( PROT TYR 167 CD1 ) 0.36249E-01 ( PROT TYR 167 CE1 ) 0.36249E-01 ( PROT TYR 167 CD2 ) 0.36249E-01 ( PROT TYR 167 CE2 ) 0.36249E-01 ( PROT TYR 167 CZ ) 0.36249E-01 ( PROT TYR 167 OH ) 0.36249E-01 ( PROT TYR 167 HH ) 0.36249E-01 ( PROT TYR 167 C ) 0.45311E-01 ( PROT TYR 167 O ) 0.45311E-01 ( PROT GLU 168 N ) 0.45311E-01 ( PROT GLU 168 H ) 0.36249E-01 ( PROT GLU 168 CA ) 0.45311E-01 ( PROT GLU 168 CB ) 0.36249E-01 ( PROT GLU 168 CG ) 0.36249E-01 ( PROT GLU 168 CD ) 0.36249E-01 ( PROT GLU 168 OE1 ) 0.36249E-01 ( PROT GLU 168 OE2 ) 0.36249E-01 ( PROT GLU 168 C ) 0.45311E-01 ( PROT GLU 168 O ) 0.45311E-01 ( PROT VAL 169 N ) 0.45311E-01 ( PROT VAL 169 H ) 0.36249E-01 ( PROT VAL 169 CA ) 0.45311E-01 ( PROT VAL 169 CB ) 0.36249E-01 ( PROT VAL 169 CG1 ) 0.36249E-01 ( PROT VAL 169 CG2 ) 0.36249E-01 ( PROT VAL 169 C ) 0.45311E-01 ( PROT VAL 169 O ) 0.45311E-01 ( PROT LYS 170 N ) 0.45311E-01 ( PROT LYS 170 H ) 0.36249E-01 ( PROT LYS 170 CA ) 0.45311E-01 ( PROT LYS 170 CB ) 0.36249E-01 ( PROT LYS 170 CG ) 0.36249E-01 ( PROT LYS 170 CD ) 0.36249E-01 ( PROT LYS 170 CE ) 0.36249E-01 ( PROT LYS 170 NZ ) 0.36249E-01 ( PROT LYS 170 HZ1 ) 0.36249E-01 ( PROT LYS 170 HZ2 ) 0.36249E-01 ( PROT LYS 170 HZ3 ) 0.36249E-01 ( PROT LYS 170 C ) 0.45311E-01 ( PROT LYS 170 O ) 0.45311E-01 ( PROT ILE 171 N ) 0.45311E-01 ( PROT ILE 171 H ) 0.36249E-01 ( PROT ILE 171 CA ) 0.45311E-01 ( PROT ILE 171 CB ) 0.36249E-01 ( PROT ILE 171 CG2 ) 0.36249E-01 ( PROT ILE 171 CG1 ) 0.36249E-01 ( PROT ILE 171 CD ) 0.36249E-01 ( PROT ILE 171 C ) 0.45311E-01 ( PROT ILE 171 O ) 0.45311E-01 ( PROT ASP 172 N ) 0.45311E-01 ( PROT ASP 172 H ) 0.36249E-01 ( PROT ASP 172 CA ) 0.45311E-01 ( PROT ASP 172 CB ) 0.36249E-01 ( PROT ASP 172 CG ) 0.36249E-01 ( PROT ASP 172 OD1 ) 0.36249E-01 ( PROT ASP 172 OD2 ) 0.36249E-01 ( PROT ASP 172 C ) 0.45311E-01 ( PROT ASP 172 O ) 0.45311E-01 ( PROT ASN 173 N ) 0.45311E-01 ( PROT ASN 173 H ) 0.36249E-01 ( PROT ASN 173 CA ) 0.45311E-01 ( PROT ASN 173 CB ) 0.36249E-01 ( PROT ASN 173 CG ) 0.36249E-01 ( PROT ASN 173 OD1 ) 0.36249E-01 ( PROT ASN 173 ND2 ) 0.36249E-01 ( PROT ASN 173 HD21 ) 0.36249E-01 ( PROT ASN 173 HD22 ) 0.36249E-01 ( PROT ASN 173 C ) 0.45311E-01 ( PROT ASN 173 O ) 0.45311E-01 ( PROT SER 174 N ) 0.45311E-01 ( PROT SER 174 H ) 0.36249E-01 ( PROT SER 174 CA ) 0.45311E-01 ( PROT SER 174 CB ) 0.36249E-01 ( PROT SER 174 OG ) 0.36249E-01 ( PROT SER 174 HG ) 0.36249E-01 ( PROT SER 174 C ) 0.45311E-01 ( PROT SER 174 O ) 0.45311E-01 ( PROT GLN 175 N ) 0.45311E-01 ( PROT GLN 175 H ) 0.36249E-01 ( PROT GLN 175 CA ) 0.45311E-01 ( PROT GLN 175 CB ) 0.36249E-01 ( PROT GLN 175 CG ) 0.36249E-01 ( PROT GLN 175 CD ) 0.36249E-01 ( PROT GLN 175 OE1 ) 0.36249E-01 ( PROT GLN 175 NE2 ) 0.36249E-01 ( PROT GLN 175 HE21 ) 0.36249E-01 ( PROT GLN 175 HE22 ) 0.36249E-01 ( PROT GLN 175 C ) 0.45311E-01 ( PROT GLN 175 O ) 0.45311E-01 ( PROT VAL 176 N ) 0.45311E-01 ( PROT VAL 176 H ) 0.36249E-01 ( PROT VAL 176 CA ) 0.45311E-01 ( PROT VAL 176 CB ) 0.36249E-01 ( PROT VAL 176 CG1 ) 0.36249E-01 ( PROT VAL 176 CG2 ) 0.36249E-01 ( PROT VAL 176 C ) 0.45311E-01 ( PROT VAL 176 O ) 0.45311E-01 ( PROT GLU 177 N ) 0.45311E-01 ( PROT GLU 177 H ) 0.36249E-01 ( PROT GLU 177 CA ) 0.45311E-01 ( PROT GLU 177 CB ) 0.36249E-01 ( PROT GLU 177 CG ) 0.36249E-01 ( PROT GLU 177 CD ) 0.36249E-01 ( PROT GLU 177 OE1 ) 0.36249E-01 ( PROT GLU 177 OE2 ) 0.36249E-01 ( PROT GLU 177 C ) 0.45311E-01 ( PROT GLU 177 O ) 0.45311E-01 ( PROT SER 178 N ) 0.45311E-01 ( PROT SER 178 H ) 0.36249E-01 ( PROT SER 178 CA ) 0.45311E-01 ( PROT SER 178 CB ) 0.36249E-01 ( PROT SER 178 OG ) 0.36249E-01 ( PROT SER 178 HG ) 0.36249E-01 ( PROT SER 178 C ) 0.45311E-01 ( PROT SER 178 O ) 0.45311E-01 ( PROT GLY 179 N ) 0.45311E-01 ( PROT GLY 179 H ) 0.36249E-01 ( PROT GLY 179 CA ) 0.45311E-01 ( PROT GLY 179 C ) 0.45311E-01 ( PROT GLY 179 O ) 0.45311E-01 ( PROT SER 180 N ) 0.45311E-01 ( PROT SER 180 H ) 0.36249E-01 ( PROT SER 180 CA ) 0.45311E-01 ( PROT SER 180 CB ) 0.36249E-01 ( PROT SER 180 OG ) 0.36249E-01 ( PROT SER 180 HG ) 0.36249E-01 ( PROT SER 180 C ) 0.45311E-01 ( PROT SER 180 O ) 0.45311E-01 ( PROT LEU 181 N ) 0.45311E-01 ( PROT LEU 181 H ) 0.36249E-01 ( PROT LEU 181 CA ) 0.45311E-01 ( PROT LEU 181 CB ) 0.36249E-01 ( PROT LEU 181 CG ) 0.36249E-01 ( PROT LEU 181 CD1 ) 0.36249E-01 ( PROT LEU 181 CD2 ) 0.36249E-01 ( PROT LEU 181 C ) 0.45311E-01 ( PROT LEU 181 O ) 0.45311E-01 ( PROT GLU 182 N ) 0.45311E-01 ( PROT GLU 182 H ) 0.36249E-01 ( PROT GLU 182 CA ) 0.45311E-01 ( PROT GLU 182 CB ) 0.36249E-01 ( PROT GLU 182 CG ) 0.36249E-01 ( PROT GLU 182 CD ) 0.36249E-01 ( PROT GLU 182 OE1 ) 0.36249E-01 ( PROT GLU 182 OE2 ) 0.36249E-01 ( PROT GLU 182 C ) 0.45311E-01 ( PROT GLU 182 O ) 0.45311E-01 ( PROT ASP 183 N ) 0.45311E-01 ( PROT ASP 183 H ) 0.36249E-01 ( PROT ASP 183 CA ) 0.45311E-01 ( PROT ASP 183 CB ) 0.36249E-01 ( PROT ASP 183 CG ) 0.36249E-01 ( PROT ASP 183 OD1 ) 0.36249E-01 ( PROT ASP 183 OD2 ) 0.36249E-01 ( PROT ASP 183 C ) 0.45311E-01 ( PROT ASP 183 O ) 0.45311E-01 ( PROT ASP 184 N ) 0.45311E-01 ( PROT ASP 184 H ) 0.36249E-01 ( PROT ASP 184 CA ) 0.45311E-01 ( PROT ASP 184 CB ) 0.36249E-01 ( PROT ASP 184 CG ) 0.36249E-01 ( PROT ASP 184 OD1 ) 0.36249E-01 ( PROT ASP 184 OD2 ) 0.36249E-01 ( PROT ASP 184 C ) 0.45311E-01 ( PROT ASP 184 O ) 0.45311E-01 ( PROT TRP 185 N ) 0.45311E-01 ( PROT TRP 185 H ) 0.36249E-01 ( PROT TRP 185 CA ) 0.45311E-01 ( PROT TRP 185 CB ) 0.36249E-01 ( PROT TRP 185 CG ) 0.36249E-01 ( PROT TRP 185 CD2 ) 0.36249E-01 ( PROT TRP 185 CE2 ) 0.36249E-01 ( PROT TRP 185 CE3 ) 0.36249E-01 ( PROT TRP 185 CD1 ) 0.36249E-01 ( PROT TRP 185 NE1 ) 0.36249E-01 ( PROT TRP 185 HE1 ) 0.36249E-01 ( PROT TRP 185 CZ2 ) 0.36249E-01 ( PROT TRP 185 CZ3 ) 0.36249E-01 ( PROT TRP 185 CH2 ) 0.36249E-01 ( PROT TRP 185 C ) 0.45311E-01 ( PROT TRP 185 O ) 0.45311E-01 ( PROT ASP 186 N ) 0.45311E-01 ( PROT ASP 186 H ) 0.36249E-01 ( PROT ASP 186 CA ) 0.45311E-01 ( PROT ASP 186 CB ) 0.36249E-01 ( PROT ASP 186 CG ) 0.36249E-01 ( PROT ASP 186 OD1 ) 0.36249E-01 ( PROT ASP 186 OD2 ) 0.36249E-01 ( PROT ASP 186 C ) 0.45311E-01 ( PROT ASP 186 O ) 0.45311E-01 ( PROT PHE 187 N ) 0.45311E-01 ( PROT PHE 187 H ) 0.36249E-01 ( PROT PHE 187 CA ) 0.45311E-01 ( PROT PHE 187 CB ) 0.36249E-01 ( PROT PHE 187 CG ) 0.36249E-01 ( PROT PHE 187 CD1 ) 0.36249E-01 ( PROT PHE 187 CD2 ) 0.36249E-01 ( PROT PHE 187 CE1 ) 0.36249E-01 ( PROT PHE 187 CE2 ) 0.36249E-01 ( PROT PHE 187 CZ ) 0.36249E-01 ( PROT PHE 187 C ) 0.45311E-01 ( PROT PHE 187 O ) 0.45311E-01 ( PROT PRO 188 N ) 0.45311E-01 ( PROT PRO 188 CD ) 0.36249E-01 ( PROT PRO 188 CA ) 0.45311E-01 ( PROT PRO 188 CB ) 0.36249E-01 ( PROT PRO 188 CG ) 0.36249E-01 ( PROT PRO 188 C ) 0.45311E-01 ( PROT PRO 188 O ) 0.45311E-01 ( PROT SER 189 N ) 0.45311E-01 ( PROT SER 189 H ) 0.36249E-01 ( PROT SER 189 CA ) 0.45311E-01 ( PROT SER 189 CB ) 0.36249E-01 ( PROT SER 189 OG ) 0.36249E-01 ( PROT SER 189 HG ) 0.36249E-01 ( PROT SER 189 C ) 0.45311E-01 ( PROT SER 189 O ) 0.45311E-01 ( PROT ILE 190 N ) 0.45311E-01 ( PROT ILE 190 H ) 0.36249E-01 ( PROT ILE 190 CA ) 0.45311E-01 ( PROT ILE 190 CB ) 0.36249E-01 ( PROT ILE 190 CG2 ) 0.36249E-01 ( PROT ILE 190 CG1 ) 0.36249E-01 ( PROT ILE 190 CD ) 0.36249E-01 ( PROT ILE 190 C ) 0.45311E-01 ( PROT ILE 190 O ) 0.45311E-01 ( PROT TYR 191 N ) 0.45311E-01 ( PROT TYR 191 H ) 0.36249E-01 ( PROT TYR 191 CA ) 0.45311E-01 ( PROT TYR 191 CB ) 0.36249E-01 ( PROT TYR 191 CG ) 0.36249E-01 ( PROT TYR 191 CD1 ) 0.36249E-01 ( PROT TYR 191 CE1 ) 0.36249E-01 ( PROT TYR 191 CD2 ) 0.36249E-01 ( PROT TYR 191 CE2 ) 0.36249E-01 ( PROT TYR 191 CZ ) 0.36249E-01 ( PROT TYR 191 OH ) 0.36249E-01 ( PROT TYR 191 HH ) 0.36249E-01 ( PROT TYR 191 C ) 0.45311E-01 ( PROT TYR 191 O ) 0.45311E-01 ( PROT ALA 192 N ) 0.45311E-01 ( PROT ALA 192 H ) 0.36249E-01 ( PROT ALA 192 CA ) 0.45311E-01 ( PROT ALA 192 CB ) 0.36249E-01 ( PROT ALA 192 C ) 0.45311E-01 ( PROT ALA 192 O ) 0.45311E-01 ( PROT TYR 193 N ) 0.45311E-01 ( PROT TYR 193 H ) 0.36249E-01 ( PROT TYR 193 CA ) 0.45311E-01 ( PROT TYR 193 CB ) 0.36249E-01 ( PROT TYR 193 CG ) 0.36249E-01 ( PROT TYR 193 CD1 ) 0.36249E-01 ( PROT TYR 193 CE1 ) 0.36249E-01 ( PROT TYR 193 CD2 ) 0.36249E-01 ( PROT TYR 193 CE2 ) 0.36249E-01 ( PROT TYR 193 CZ ) 0.36249E-01 ( PROT TYR 193 OH ) 0.36249E-01 ( PROT TYR 193 HH ) 0.36249E-01 ( PROT TYR 193 C ) 0.45311E-01 ( PROT TYR 193 O ) 0.45311E-01 ( PROT ASP 194 N ) 0.45311E-01 ( PROT ASP 194 H ) 0.36249E-01 ( PROT ASP 194 CA ) 0.45311E-01 ( PROT ASP 194 CB ) 0.36249E-01 ( PROT ASP 194 CG ) 0.36249E-01 ( PROT ASP 194 OD1 ) 0.36249E-01 ( PROT ASP 194 OD2 ) 0.36249E-01 ( PROT ASP 194 C ) 0.45311E-01 ( PROT ASP 194 O ) 0.45311E-01 ( PROT ASN 195 N ) 0.45311E-01 ( PROT ASN 195 H ) 0.36249E-01 ( PROT ASN 195 CA ) 0.45311E-01 ( PROT ASN 195 CB ) 0.36249E-01 ( PROT ASN 195 CG ) 0.36249E-01 ( PROT ASN 195 OD1 ) 0.36249E-01 ( PROT ASN 195 ND2 ) 0.36249E-01 ( PROT ASN 195 HD21 ) 0.36249E-01 ( PROT ASN 195 HD22 ) 0.36249E-01 ( PROT ASN 195 C ) 0.45311E-01 ( PROT ASN 195 O ) 0.45311E-01 ( PROT PHE 196 N ) 0.45311E-01 ( PROT PHE 196 H ) 0.36249E-01 ( PROT PHE 196 CA ) 0.45311E-01 ( PROT PHE 196 CB ) 0.36249E-01 ( PROT PHE 196 CG ) 0.36249E-01 ( PROT PHE 196 CD1 ) 0.36249E-01 ( PROT PHE 196 CD2 ) 0.36249E-01 ( PROT PHE 196 CE1 ) 0.36249E-01 ( PROT PHE 196 CE2 ) 0.36249E-01 ( PROT PHE 196 CZ ) 0.36249E-01 ( PROT PHE 196 C ) 0.45311E-01 ( PROT PHE 196 O ) 0.45311E-01 ( PROT GLY 197 N ) 0.45311E-01 ( PROT GLY 197 H ) 0.36249E-01 ( PROT GLY 197 CA ) 0.45311E-01 ( PROT GLY 197 C ) 0.45311E-01 ( PROT GLY 197 O ) 0.45311E-01 ( PROT VAL 198 N ) 0.45311E-01 ( PROT VAL 198 H ) 0.36249E-01 ( PROT VAL 198 CA ) 0.45311E-01 ( PROT VAL 198 CB ) 0.36249E-01 ( PROT VAL 198 CG1 ) 0.36249E-01 ( PROT VAL 198 CG2 ) 0.36249E-01 ( PROT VAL 198 C ) 0.45311E-01 ( PROT VAL 198 O ) 0.45311E-01 ( PROT LEU 199 N ) 0.45311E-01 ( PROT LEU 199 H ) 0.36249E-01 ( PROT LEU 199 CA ) 0.45311E-01 ( PROT LEU 199 CB ) 0.36249E-01 ( PROT LEU 199 CG ) 0.36249E-01 ( PROT LEU 199 CD1 ) 0.36249E-01 ( PROT LEU 199 CD2 ) 0.36249E-01 ( PROT LEU 199 C ) 0.45311E-01 ( PROT LEU 199 O ) 0.45311E-01 ( PROT GLY 200 N ) 0.45311E-01 ( PROT GLY 200 H ) 0.36249E-01 ( PROT GLY 200 CA ) 0.45311E-01 ( PROT GLY 200 C ) 0.45311E-01 ( PROT GLY 200 O ) 0.45311E-01 ( PROT LEU 201 N ) 0.45311E-01 ( PROT LEU 201 H ) 0.36249E-01 ( PROT LEU 201 CA ) 0.45311E-01 ( PROT LEU 201 CB ) 0.36249E-01 ( PROT LEU 201 CG ) 0.36249E-01 ( PROT LEU 201 CD1 ) 0.36249E-01 ( PROT LEU 201 CD2 ) 0.36249E-01 ( PROT LEU 201 C ) 0.45311E-01 ( PROT LEU 201 O ) 0.45311E-01 ( PROT ASP 202 N ) 0.45311E-01 ( PROT ASP 202 H ) 0.36249E-01 ( PROT ASP 202 CA ) 0.45311E-01 ( PROT ASP 202 CB ) 0.36249E-01 ( PROT ASP 202 CG ) 0.36249E-01 ( PROT ASP 202 OD1 ) 0.36249E-01 ( PROT ASP 202 OD2 ) 0.36249E-01 ( PROT ASP 202 C ) 0.45311E-01 ( PROT ASP 202 O ) 0.45311E-01 ( PROT LEU 203 N ) 0.45311E-01 ( PROT LEU 203 H ) 0.36249E-01 ( PROT LEU 203 CA ) 0.45311E-01 ( PROT LEU 203 CB ) 0.36249E-01 ( PROT LEU 203 CG ) 0.36249E-01 ( PROT LEU 203 CD1 ) 0.36249E-01 ( PROT LEU 203 CD2 ) 0.36249E-01 ( PROT LEU 203 C ) 0.45311E-01 ( PROT LEU 203 O ) 0.45311E-01 ( PROT TRP 204 N ) 0.45311E-01 ( PROT TRP 204 H ) 0.36249E-01 ( PROT TRP 204 CA ) 0.45311E-01 ( PROT TRP 204 CB ) 0.36249E-01 ( PROT TRP 204 CG ) 0.36249E-01 ( PROT TRP 204 CD2 ) 0.36249E-01 ( PROT TRP 204 CE2 ) 0.36249E-01 ( PROT TRP 204 CE3 ) 0.36249E-01 ( PROT TRP 204 CD1 ) 0.36249E-01 ( PROT TRP 204 NE1 ) 0.36249E-01 ( PROT TRP 204 HE1 ) 0.36249E-01 ( PROT TRP 204 CZ2 ) 0.36249E-01 ( PROT TRP 204 CZ3 ) 0.36249E-01 ( PROT TRP 204 CH2 ) 0.36249E-01 ( PROT TRP 204 C ) 0.45311E-01 ( PROT TRP 204 O ) 0.45311E-01 ( PROT GLN 205 N ) 0.45311E-01 ( PROT GLN 205 H ) 0.36249E-01 ( PROT GLN 205 CA ) 0.45311E-01 ( PROT GLN 205 CB ) 0.36249E-01 ( PROT GLN 205 CG ) 0.36249E-01 ( PROT GLN 205 CD ) 0.36249E-01 ( PROT GLN 205 OE1 ) 0.36249E-01 ( PROT GLN 205 NE2 ) 0.36249E-01 ( PROT GLN 205 HE21 ) 0.36249E-01 ( PROT GLN 205 HE22 ) 0.36249E-01 ( PROT GLN 205 C ) 0.45311E-01 ( PROT GLN 205 O ) 0.45311E-01 ( PROT VAL 206 N ) 0.45311E-01 ( PROT VAL 206 H ) 0.36249E-01 ( PROT VAL 206 CA ) 0.45311E-01 ( PROT VAL 206 CB ) 0.36249E-01 ( PROT VAL 206 CG1 ) 0.36249E-01 ( PROT VAL 206 CG2 ) 0.36249E-01 ( PROT VAL 206 C ) 0.45311E-01 ( PROT VAL 206 O ) 0.45311E-01 ( PROT LYS 207 N ) 0.45311E-01 ( PROT LYS 207 H ) 0.36249E-01 ( PROT LYS 207 CA ) 0.45311E-01 ( PROT LYS 207 CB ) 0.36249E-01 ( PROT LYS 207 CG ) 0.36249E-01 ( PROT LYS 207 CD ) 0.36249E-01 ( PROT LYS 207 CE ) 0.36249E-01 ( PROT LYS 207 NZ ) 0.36249E-01 ( PROT LYS 207 HZ1 ) 0.36249E-01 ( PROT LYS 207 HZ2 ) 0.36249E-01 ( PROT LYS 207 HZ3 ) 0.36249E-01 ( PROT LYS 207 C ) 0.45311E-01 ( PROT LYS 207 O ) 0.45311E-01 ( PROT SER 208 N ) 0.45311E-01 ( PROT SER 208 H ) 0.36249E-01 ( PROT SER 208 CA ) 0.45311E-01 ( PROT SER 208 CB ) 0.36249E-01 ( PROT SER 208 OG ) 0.36249E-01 ( PROT SER 208 HG ) 0.36249E-01 ( PROT SER 208 C ) 0.45311E-01 ( PROT SER 208 O ) 0.45311E-01 ( PROT GLY 209 N ) 0.45311E-01 ( PROT GLY 209 H ) 0.36249E-01 ( PROT GLY 209 CA ) 0.45311E-01 ( PROT GLY 209 C ) 0.45311E-01 ( PROT GLY 209 O ) 0.45311E-01 ( PROT THR 210 N ) 0.45311E-01 ( PROT THR 210 H ) 0.36249E-01 ( PROT THR 210 CA ) 0.45311E-01 ( PROT THR 210 CB ) 0.36249E-01 ( PROT THR 210 OG1 ) 0.36249E-01 ( PROT THR 210 HG1 ) 0.36249E-01 ( PROT THR 210 CG2 ) 0.36249E-01 ( PROT THR 210 C ) 0.45311E-01 ( PROT THR 210 O ) 0.45311E-01 ( PROT ILE 211 N ) 0.45311E-01 ( PROT ILE 211 H ) 0.36249E-01 ( PROT ILE 211 CA ) 0.45311E-01 ( PROT ILE 211 CB ) 0.36249E-01 ( PROT ILE 211 CG2 ) 0.36249E-01 ( PROT ILE 211 CG1 ) 0.36249E-01 ( PROT ILE 211 CD ) 0.36249E-01 ( PROT ILE 211 C ) 0.45311E-01 ( PROT ILE 211 O ) 0.45311E-01 ( PROT PHE 212 N ) 0.45311E-01 ( PROT PHE 212 H ) 0.36249E-01 ( PROT PHE 212 CA ) 0.45311E-01 ( PROT PHE 212 CB ) 0.36249E-01 ( PROT PHE 212 CG ) 0.36249E-01 ( PROT PHE 212 CD1 ) 0.36249E-01 ( PROT PHE 212 CD2 ) 0.36249E-01 ( PROT PHE 212 CE1 ) 0.36249E-01 ( PROT PHE 212 CE2 ) 0.36249E-01 ( PROT PHE 212 CZ ) 0.36249E-01 ( PROT PHE 212 C ) 0.45311E-01 ( PROT PHE 212 O ) 0.45311E-01 ( PROT ASP 213 N ) 0.45311E-01 ( PROT ASP 213 H ) 0.36249E-01 ( PROT ASP 213 CA ) 0.45311E-01 ( PROT ASP 213 CB ) 0.36249E-01 ( PROT ASP 213 CG ) 0.36249E-01 ( PROT ASP 213 OD1 ) 0.36249E-01 ( PROT ASP 213 OD2 ) 0.36249E-01 ( PROT ASP 213 C ) 0.45311E-01 ( PROT ASP 213 O ) 0.45311E-01 ( PROT ASN 214 N ) 0.45311E-01 ( PROT ASN 214 H ) 0.36249E-01 ( PROT ASN 214 CA ) 0.45311E-01 ( PROT ASN 214 CB ) 0.36249E-01 ( PROT ASN 214 CG ) 0.36249E-01 ( PROT ASN 214 OD1 ) 0.36249E-01 ( PROT ASN 214 ND2 ) 0.36249E-01 ( PROT ASN 214 HD21 ) 0.36249E-01 ( PROT ASN 214 HD22 ) 0.36249E-01 ( PROT ASN 214 C ) 0.45311E-01 ( PROT ASN 214 O ) 0.45311E-01 ( PROT PHE 215 N ) 0.45311E-01 ( PROT PHE 215 H ) 0.36249E-01 ( PROT PHE 215 CA ) 0.45311E-01 ( PROT PHE 215 CB ) 0.36249E-01 ( PROT PHE 215 CG ) 0.36249E-01 ( PROT PHE 215 CD1 ) 0.36249E-01 ( PROT PHE 215 CD2 ) 0.36249E-01 ( PROT PHE 215 CE1 ) 0.36249E-01 ( PROT PHE 215 CE2 ) 0.36249E-01 ( PROT PHE 215 CZ ) 0.36249E-01 ( PROT PHE 215 C ) 0.45311E-01 ( PROT PHE 215 O ) 0.45311E-01 ( PROT LEU 216 N ) 0.45311E-01 ( PROT LEU 216 H ) 0.36249E-01 ( PROT LEU 216 CA ) 0.45311E-01 ( PROT LEU 216 CB ) 0.36249E-01 ( PROT LEU 216 CG ) 0.36249E-01 ( PROT LEU 216 CD1 ) 0.36249E-01 ( PROT LEU 216 CD2 ) 0.36249E-01 ( PROT LEU 216 C ) 0.45311E-01 ( PROT LEU 216 O ) 0.45311E-01 ( PROT ILE 217 N ) 0.45311E-01 ( PROT ILE 217 H ) 0.36249E-01 ( PROT ILE 217 CA ) 0.45311E-01 ( PROT ILE 217 CB ) 0.36249E-01 ( PROT ILE 217 CG2 ) 0.36249E-01 ( PROT ILE 217 CG1 ) 0.36249E-01 ( PROT ILE 217 CD ) 0.36249E-01 ( PROT ILE 217 C ) 0.45311E-01 ( PROT ILE 217 O ) 0.45311E-01 ( PROT THR 218 N ) 0.45311E-01 ( PROT THR 218 H ) 0.36249E-01 ( PROT THR 218 CA ) 0.45311E-01 ( PROT THR 218 CB ) 0.36249E-01 ( PROT THR 218 OG1 ) 0.36249E-01 ( PROT THR 218 HG1 ) 0.36249E-01 ( PROT THR 218 CG2 ) 0.36249E-01 ( PROT THR 218 C ) 0.45311E-01 ( PROT THR 218 O ) 0.45311E-01 ( PROT ASN 219 N ) 0.45311E-01 ( PROT ASN 219 H ) 0.36249E-01 ( PROT ASN 219 CA ) 0.45311E-01 ( PROT ASN 219 CB ) 0.36249E-01 ( PROT ASN 219 CG ) 0.36249E-01 ( PROT ASN 219 OD1 ) 0.36249E-01 ( PROT ASN 219 ND2 ) 0.36249E-01 ( PROT ASN 219 HD21 ) 0.36249E-01 ( PROT ASN 219 HD22 ) 0.36249E-01 ( PROT ASN 219 C ) 0.45311E-01 ( PROT ASN 219 O ) 0.45311E-01 ( PROT ASP 220 N ) 0.45311E-01 ( PROT ASP 220 H ) 0.36249E-01 ( PROT ASP 220 CA ) 0.45311E-01 ( PROT ASP 220 CB ) 0.36249E-01 ( PROT ASP 220 CG ) 0.36249E-01 ( PROT ASP 220 OD1 ) 0.36249E-01 ( PROT ASP 220 OD2 ) 0.36249E-01 ( PROT ASP 220 C ) 0.45311E-01 ( PROT ASP 220 O ) 0.45311E-01 ( PROT GLU 221 N ) 0.45311E-01 ( PROT GLU 221 H ) 0.36249E-01 ( PROT GLU 221 CA ) 0.45311E-01 ( PROT GLU 221 CB ) 0.36249E-01 ( PROT GLU 221 CG ) 0.36249E-01 ( PROT GLU 221 CD ) 0.36249E-01 ( PROT GLU 221 OE1 ) 0.36249E-01 ( PROT GLU 221 OE2 ) 0.36249E-01 ( PROT GLU 221 C ) 0.45311E-01 ( PROT GLU 221 O ) 0.45311E-01 ( PROT ALA 222 N ) 0.45311E-01 ( PROT ALA 222 H ) 0.36249E-01 ( PROT ALA 222 CA ) 0.45311E-01 ( PROT ALA 222 CB ) 0.36249E-01 ( PROT ALA 222 C ) 0.45311E-01 ( PROT ALA 222 O ) 0.45311E-01 ( PROT TYR 223 N ) 0.45311E-01 ( PROT TYR 223 H ) 0.36249E-01 ( PROT TYR 223 CA ) 0.45311E-01 ( PROT TYR 223 CB ) 0.36249E-01 ( PROT TYR 223 CG ) 0.36249E-01 ( PROT TYR 223 CD1 ) 0.36249E-01 ( PROT TYR 223 CE1 ) 0.36249E-01 ( PROT TYR 223 CD2 ) 0.36249E-01 ( PROT TYR 223 CE2 ) 0.36249E-01 ( PROT TYR 223 CZ ) 0.36249E-01 ( PROT TYR 223 OH ) 0.36249E-01 ( PROT TYR 223 HH ) 0.36249E-01 ( PROT TYR 223 C ) 0.45311E-01 ( PROT TYR 223 O ) 0.45311E-01 ( PROT ALA 224 N ) 0.45311E-01 ( PROT ALA 224 H ) 0.36249E-01 ( PROT ALA 224 CA ) 0.45311E-01 ( PROT ALA 224 CB ) 0.36249E-01 ( PROT ALA 224 C ) 0.45311E-01 ( PROT ALA 224 O ) 0.45311E-01 ( PROT GLU 225 N ) 0.45311E-01 ( PROT GLU 225 H ) 0.36249E-01 ( PROT GLU 225 CA ) 0.45311E-01 ( PROT GLU 225 CB ) 0.36249E-01 ( PROT GLU 225 CG ) 0.36249E-01 ( PROT GLU 225 CD ) 0.36249E-01 ( PROT GLU 225 OE1 ) 0.36249E-01 ( PROT GLU 225 OE2 ) 0.36249E-01 ( PROT GLU 225 C ) 0.45311E-01 ( PROT GLU 225 O ) 0.45311E-01 ( PROT GLU 226 N ) 0.45311E-01 ( PROT GLU 226 H ) 0.36249E-01 ( PROT GLU 226 CA ) 0.45311E-01 ( PROT GLU 226 CB ) 0.36249E-01 ( PROT GLU 226 CG ) 0.36249E-01 ( PROT GLU 226 CD ) 0.36249E-01 ( PROT GLU 226 OE1 ) 0.36249E-01 ( PROT GLU 226 OE2 ) 0.36249E-01 ( PROT GLU 226 C ) 0.45311E-01 ( PROT GLU 226 O ) 0.45311E-01 ( PROT PHE 227 N ) 0.45311E-01 ( PROT PHE 227 H ) 0.36249E-01 ( PROT PHE 227 CA ) 0.45311E-01 ( PROT PHE 227 CB ) 0.36249E-01 ( PROT PHE 227 CG ) 0.36249E-01 ( PROT PHE 227 CD1 ) 0.36249E-01 ( PROT PHE 227 CD2 ) 0.36249E-01 ( PROT PHE 227 CE1 ) 0.36249E-01 ( PROT PHE 227 CE2 ) 0.36249E-01 ( PROT PHE 227 CZ ) 0.36249E-01 ( PROT PHE 227 C ) 0.45311E-01 ( PROT PHE 227 O ) 0.45311E-01 ( PROT GLY 228 N ) 0.45311E-01 ( PROT GLY 228 H ) 0.36249E-01 ( PROT GLY 228 CA ) 0.45311E-01 ( PROT GLY 228 C ) 0.45311E-01 ( PROT GLY 228 O ) 0.45311E-01 ( PROT ASN 229 N ) 0.45311E-01 ( PROT ASN 229 H ) 0.36249E-01 ( PROT ASN 229 CA ) 0.45311E-01 ( PROT ASN 229 CB ) 0.36249E-01 ( PROT ASN 229 CG ) 0.36249E-01 ( PROT ASN 229 OD1 ) 0.36249E-01 ( PROT ASN 229 ND2 ) 0.36249E-01 ( PROT ASN 229 HD21 ) 0.36249E-01 ( PROT ASN 229 HD22 ) 0.36249E-01 ( PROT ASN 229 C ) 0.45311E-01 ( PROT ASN 229 O ) 0.45311E-01 ( PROT GLU 230 N ) 0.45311E-01 ( PROT GLU 230 H ) 0.36249E-01 ( PROT GLU 230 CA ) 0.45311E-01 ( PROT GLU 230 CB ) 0.36249E-01 ( PROT GLU 230 CG ) 0.36249E-01 ( PROT GLU 230 CD ) 0.36249E-01 ( PROT GLU 230 OE1 ) 0.36249E-01 ( PROT GLU 230 OE2 ) 0.36249E-01 ( PROT GLU 230 C ) 0.45311E-01 ( PROT GLU 230 O ) 0.45311E-01 ( PROT THR 231 N ) 0.45311E-01 ( PROT THR 231 H ) 0.36249E-01 ( PROT THR 231 CA ) 0.45311E-01 ( PROT THR 231 CB ) 0.36249E-01 ( PROT THR 231 OG1 ) 0.36249E-01 ( PROT THR 231 HG1 ) 0.36249E-01 ( PROT THR 231 CG2 ) 0.36249E-01 ( PROT THR 231 C ) 0.45311E-01 ( PROT THR 231 O ) 0.45311E-01 ( PROT TRP 232 N ) 0.45311E-01 ( PROT TRP 232 H ) 0.36249E-01 ( PROT TRP 232 CA ) 0.45311E-01 ( PROT TRP 232 CB ) 0.36249E-01 ( PROT TRP 232 CG ) 0.36249E-01 ( PROT TRP 232 CD2 ) 0.36249E-01 ( PROT TRP 232 CE2 ) 0.36249E-01 ( PROT TRP 232 CE3 ) 0.36249E-01 ( PROT TRP 232 CD1 ) 0.36249E-01 ( PROT TRP 232 NE1 ) 0.36249E-01 ( PROT TRP 232 HE1 ) 0.36249E-01 ( PROT TRP 232 CZ2 ) 0.36249E-01 ( PROT TRP 232 CZ3 ) 0.36249E-01 ( PROT TRP 232 CH2 ) 0.36249E-01 ( PROT TRP 232 C ) 0.45311E-01 ( PROT TRP 232 O ) 0.45311E-01 ( PROT GLY 233 N ) 0.45311E-01 ( PROT GLY 233 H ) 0.36249E-01 ( PROT GLY 233 CA ) 0.45311E-01 ( PROT GLY 233 C ) 0.45311E-01 ( PROT GLY 233 O ) 0.45311E-01 ( PROT VAL 234 N ) 0.45311E-01 ( PROT VAL 234 H ) 0.36249E-01 ( PROT VAL 234 CA ) 0.45311E-01 ( PROT VAL 234 CB ) 0.36249E-01 ( PROT VAL 234 CG1 ) 0.36249E-01 ( PROT VAL 234 CG2 ) 0.36249E-01 ( PROT VAL 234 C ) 0.45311E-01 ( PROT VAL 234 O ) 0.45311E-01 ( PROT THR 235 N ) 0.45311E-01 ( PROT THR 235 H ) 0.36249E-01 ( PROT THR 235 CA ) 0.45311E-01 ( PROT THR 235 CB ) 0.36249E-01 ( PROT THR 235 OG1 ) 0.36249E-01 ( PROT THR 235 HG1 ) 0.36249E-01 ( PROT THR 235 CG2 ) 0.36249E-01 ( PROT THR 235 C ) 0.45311E-01 ( PROT THR 235 O ) 0.45311E-01 ( PROT LYS 236 N ) 0.45311E-01 ( PROT LYS 236 H ) 0.36249E-01 ( PROT LYS 236 CA ) 0.45311E-01 ( PROT LYS 236 CB ) 0.36249E-01 ( PROT LYS 236 CG ) 0.36249E-01 ( PROT LYS 236 CD ) 0.36249E-01 ( PROT LYS 236 CE ) 0.36249E-01 ( PROT LYS 236 NZ ) 0.36249E-01 ( PROT LYS 236 HZ1 ) 0.36249E-01 ( PROT LYS 236 HZ2 ) 0.36249E-01 ( PROT LYS 236 HZ3 ) 0.36249E-01 ( PROT LYS 236 C ) 0.45311E-01 ( PROT LYS 236 O ) 0.45311E-01 ( PROT ALA 237 N ) 0.45311E-01 ( PROT ALA 237 H ) 0.36249E-01 ( PROT ALA 237 CA ) 0.45311E-01 ( PROT ALA 237 CB ) 0.36249E-01 ( PROT ALA 237 C ) 0.45311E-01 ( PROT ALA 237 O ) 0.45311E-01 ( PROT ALA 238 N ) 0.45311E-01 ( PROT ALA 238 H ) 0.36249E-01 ( PROT ALA 238 CA ) 0.45311E-01 ( PROT ALA 238 CB ) 0.36249E-01 ( PROT ALA 238 C ) 0.45311E-01 ( PROT ALA 238 O ) 0.45311E-01 ( PROT GLU 239 N ) 0.45311E-01 ( PROT GLU 239 H ) 0.36249E-01 ( PROT GLU 239 CA ) 0.45311E-01 ( PROT GLU 239 CB ) 0.36249E-01 ( PROT GLU 239 CG ) 0.36249E-01 ( PROT GLU 239 CD ) 0.36249E-01 ( PROT GLU 239 OE1 ) 0.36249E-01 ( PROT GLU 239 OE2 ) 0.36249E-01 ( PROT GLU 239 C ) 0.45311E-01 ( PROT GLU 239 O ) 0.45311E-01 ( PROT LYS 240 N ) 0.45311E-01 ( PROT LYS 240 H ) 0.36249E-01 ( PROT LYS 240 CA ) 0.45311E-01 ( PROT LYS 240 CB ) 0.36249E-01 ( PROT LYS 240 CG ) 0.36249E-01 ( PROT LYS 240 CD ) 0.36249E-01 ( PROT LYS 240 CE ) 0.36249E-01 ( PROT LYS 240 NZ ) 0.36249E-01 ( PROT LYS 240 HZ1 ) 0.36249E-01 ( PROT LYS 240 HZ2 ) 0.36249E-01 ( PROT LYS 240 HZ3 ) 0.36249E-01 ( PROT LYS 240 C ) 0.45311E-01 ( PROT LYS 240 O ) 0.45311E-01 ( PROT GLN 241 N ) 0.45311E-01 ( PROT GLN 241 H ) 0.36249E-01 ( PROT GLN 241 CA ) 0.45311E-01 ( PROT GLN 241 CB ) 0.36249E-01 ( PROT GLN 241 CG ) 0.36249E-01 ( PROT GLN 241 CD ) 0.36249E-01 ( PROT GLN 241 OE1 ) 0.36249E-01 ( PROT GLN 241 NE2 ) 0.36249E-01 ( PROT GLN 241 HE21 ) 0.36249E-01 ( PROT GLN 241 HE22 ) 0.36249E-01 ( PROT GLN 241 C ) 0.45311E-01 ( PROT GLN 241 O ) 0.45311E-01 ( PROT MET 242 N ) 0.45311E-01 ( PROT MET 242 H ) 0.36249E-01 ( PROT MET 242 CA ) 0.45311E-01 ( PROT MET 242 CB ) 0.36249E-01 ( PROT MET 242 CG ) 0.36249E-01 ( PROT MET 242 SD ) 0.36249E-01 ( PROT MET 242 CE ) 0.36249E-01 ( PROT MET 242 C ) 0.45311E-01 ( PROT MET 242 O ) 0.45311E-01 ( PROT LYS 243 N ) 0.45311E-01 ( PROT LYS 243 H ) 0.36249E-01 ( PROT LYS 243 CA ) 0.45311E-01 ( PROT LYS 243 CB ) 0.36249E-01 ( PROT LYS 243 CG ) 0.36249E-01 ( PROT LYS 243 CD ) 0.36249E-01 ( PROT LYS 243 CE ) 0.36249E-01 ( PROT LYS 243 NZ ) 0.36249E-01 ( PROT LYS 243 HZ1 ) 0.36249E-01 ( PROT LYS 243 HZ2 ) 0.36249E-01 ( PROT LYS 243 HZ3 ) 0.36249E-01 ( PROT LYS 243 C ) 0.45311E-01 ( PROT LYS 243 O ) 0.45311E-01 ( PROT ASP 244 N ) 0.45311E-01 ( PROT ASP 244 H ) 0.36249E-01 ( PROT ASP 244 CA ) 0.45311E-01 ( PROT ASP 244 CB ) 0.36249E-01 ( PROT ASP 244 CG ) 0.36249E-01 ( PROT ASP 244 OD1 ) 0.36249E-01 ( PROT ASP 244 OD2 ) 0.36249E-01 ( PROT ASP 244 C ) 0.45311E-01 ( PROT ASP 244 O ) 0.45311E-01 ( PROT LYS 245 N ) 0.45311E-01 ( PROT LYS 245 H ) 0.36249E-01 ( PROT LYS 245 CA ) 0.45311E-01 ( PROT LYS 245 CB ) 0.36249E-01 ( PROT LYS 245 CG ) 0.36249E-01 ( PROT LYS 245 CD ) 0.36249E-01 ( PROT LYS 245 CE ) 0.36249E-01 ( PROT LYS 245 NZ ) 0.36249E-01 ( PROT LYS 245 HZ1 ) 0.36249E-01 ( PROT LYS 245 HZ2 ) 0.36249E-01 ( PROT LYS 245 HZ3 ) 0.36249E-01 ( PROT LYS 245 C ) 0.45311E-01 ( PROT LYS 245 O ) 0.45311E-01 ( PROT GLN 246 N ) 0.45311E-01 ( PROT GLN 246 H ) 0.36249E-01 ( PROT GLN 246 CA ) 0.45311E-01 ( PROT GLN 246 CB ) 0.36249E-01 ( PROT GLN 246 CG ) 0.36249E-01 ( PROT GLN 246 CD ) 0.36249E-01 ( PROT GLN 246 OE1 ) 0.36249E-01 ( PROT GLN 246 NE2 ) 0.36249E-01 ( PROT GLN 246 HE21 ) 0.36249E-01 ( PROT GLN 246 HE22 ) 0.36249E-01 ( PROT GLN 246 C ) 0.45311E-01 ( PROT GLN 246 O ) 0.45311E-01 ( PROT ASP 247 N ) 0.45311E-01 ( PROT ASP 247 H ) 0.36249E-01 ( PROT ASP 247 CA ) 0.45311E-01 ( PROT ASP 247 CB ) 0.36249E-01 ( PROT ASP 247 CG ) 0.36249E-01 ( PROT ASP 247 OD1 ) 0.36249E-01 ( PROT ASP 247 OD2 ) 0.36249E-01 ( PROT ASP 247 C ) 0.45311E-01 ( PROT ASP 247 O ) 0.45311E-01 ( PROT GLU 248 N ) 0.45311E-01 ( PROT GLU 248 H ) 0.36249E-01 ( PROT GLU 248 CA ) 0.45311E-01 ( PROT GLU 248 CB ) 0.36249E-01 ( PROT GLU 248 CG ) 0.36249E-01 ( PROT GLU 248 CD ) 0.36249E-01 ( PROT GLU 248 OE1 ) 0.36249E-01 ( PROT GLU 248 OE2 ) 0.36249E-01 ( PROT GLU 248 C ) 0.45311E-01 ( PROT GLU 248 O ) 0.45311E-01 ( PROT GLU 249 N ) 0.45311E-01 ( PROT GLU 249 H ) 0.36249E-01 ( PROT GLU 249 CA ) 0.45311E-01 ( PROT GLU 249 CB ) 0.36249E-01 ( PROT GLU 249 CG ) 0.36249E-01 ( PROT GLU 249 CD ) 0.36249E-01 ( PROT GLU 249 OE1 ) 0.36249E-01 ( PROT GLU 249 OE2 ) 0.36249E-01 ( PROT GLU 249 C ) 0.45311E-01 ( PROT GLU 249 OT1 ) 0.36249E-01 ( PROT GLU 249 OT2 ) 0.36249E-01 CHARMM> CHARMM> FORMAT (F7.4) CHARMM> ! protein structural changes. CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.35958 35.19921 108.53894 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS 0.00039 -0.00019 0.00032 ROTATION MATRIX 1.000000 -0.000123 -0.000022 0.000123 1.000000 0.000002 0.000022 -0.000002 1.000000 AXIS OF ROTATION IS 0.012826 0.174544 -0.984566 ANGLE IS 0.01 TOTAL SQUARE DIFF IS 2100.9957 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 0.929078 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 0.9291" Parameter: A <- "0.9291" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.41443 35.24436 108.70528 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.00662 0.03029 0.00866 ROTATION MATRIX 0.999999 -0.000255 -0.001327 0.000254 1.000000 -0.000459 0.001327 0.000458 0.999999 AXIS OF ROTATION IS -0.321332 0.929987 -0.178520 ANGLE IS 0.08 TOTAL SQUARE DIFF IS 153.8980 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 0.786171 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "0.9291" RDCMND substituted energy or value "?RMS" to " 0.7862" Parameter: A <- "0.9291 0.7862" CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *12000 0.9291 0.7862 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> FORMAT (F8.2) CHARMM> ! keep track of the current restraint energy. CHARMM> set h ?HARM RDCMND substituted energy or value "?HARM" to " 126.86" Parameter: H <- "126.86" CHARMM> ! get an energy w/out the restraints CHARMM> SKIPE HARM SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> GETE ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -3301.14464 126.86020 0.12719 ENER INTERN> 64.22721 332.23784 0.00000 260.72984 54.34476 ENER EXTERN> -2370.88701 -1641.79727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ! switch on restraints again CHARMM> SKIPE EXCL ALL SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR PHEN CHARMM> !get total energy w/o restraints CHARMM> set b ?ENER RDCMND substituted energy or value "?ENER" to "-3301.14" Parameter: B <- "-3301.14" CHARMM> ! get EXTernal energy contributions. CHARMM> set c ?ELEC RDCMND substituted energy or value "?ELEC" to "-1641.80" Parameter: C <- "-1641.80" CHARMM> incr c by ?VDW RDCMND substituted energy or value "?VDW" to "-2370.89" Parameter: C <- "-4012.69" CHARMM> incr c by ?USER RDCMND substituted energy or value "?USER" to " 0.00" Parameter: C <- "-4012.69" CHARMM> ! get INTernal energy contributions. CHARMM> set d ?BOND RDCMND substituted energy or value "?BOND" to " 64.23" Parameter: D <- "64.23" CHARMM> incr d by ?ANGL RDCMND substituted energy or value "?ANGL" to " 332.24" Parameter: D <- " 396.47" CHARMM> incr d by ?DIHE RDCMND substituted energy or value "?DIHE" to " 260.73" Parameter: D <- " 657.20" CHARMM> incr d by ?IMPR RDCMND substituted energy or value "?IMPR" to " 54.34" Parameter: D <- " 711.54" CHARMM> incr d by ?UREY RDCMND substituted energy or value "?UREY" to " 0.00" Parameter: D <- " 711.54" CHARMM> !write out the resulting energy differences CHARMM> open unit 12 appe form name ../out/@output.enr Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.enr:: OPNLGU> Unit 12 opened for APPEND access to ../out/mini_helix_allh.enr CHARMM> write title unit 12 RDTITL> *STEP= 12000 ENER= -3301.14 GRMS= 0.13 ELEC= -1641.80 VDW= -2370.89 RDTITL> *EXTERNAL= -4012.69 INTERNAL= 711.54 USER= 0.00 HARM= 126.86 RDTITL> *BOND= 64.23 ANGL= 332.24 DIHE= 260.73 IMPR= 54.34 UREY= 0.00 RDTITL> * CHARMM> close unit 12 VCLOSE: Closing unit 12 with status "KEEP" CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../pdb/@output_@1.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "12000" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../pdb/mini_helix_allh_12000.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../pdb/mini_helix_allh_12000.pdb CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 12000 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 12000 ENER= -3301.14 GRMS= 0.13 ELEC= -1641.80 VDW= -2370.89 RDTITL> *EXTERNAL= -4012.69 INTERNAL= 711.54 USER= 0.00 HARM= 126.86 RDTITL> *BOND= 64.23 ANGL= 332.24 DIHE= 260.73 IMPR= 54.34 UREY= 0.00 RDTITL> * Write CHARMM-pdb format CHARMM> close unit 12 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> FORMAT CHARMM> !check if the coordinates are written now or later CHARMM> if 5 lt @4 goto mini Parameter: 4 -> "800" Comparing "1200" and "800". IF test evaluated as false. Skipping command CHARMM> open unit 1 card write name ../crd/@output_@1.crd Parameter: OUTPUT -> "MINI_"helix_allh"" Parameter: 1 -> "12000" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../crd/mini_helix_allh_12000.crd:: OPNLGU> Unit 1 opened for WRITE access to ../crd/mini_helix_allh_12000.crd CHARMM> CHARMM> FORMAT (F8.2) CHARMM> write coor pdb unit 1 RDTITL> * MINIMIZATION OF HUMAN PHOSPHOLIPID SCRAMBLASE 1 RDTITL> * JOBNAME: MINI_"helix_allh" : MINIMIZATION STEP= 12000 RDTITL> *=========================================================== RDTITL> * ENERGIES: RDTITL> *STEP= 12000 ENER= -3301.14 GRMS= 0.13 ELEC= -1641.80 VDW= -2370.89 RDTITL> *EXTERNAL= -4012.69 INTERNAL= 711.54 USER= 0.00 HARM= 126.86 RDTITL> *BOND= 64.23 ANGL= 332.24 DIHE= 260.73 IMPR= 54.34 UREY= 0.00 RDTITL> *=========================================================== RDTITL> * RMS COORDINATE DEVIATIONS: RDTITL> * STEP PROT .OR. PEPT PROT PEPT WATER TRACE RDTITL> * 12000 0.9291 0.7862 RDTITL> *=========================================================== RDTITL> * HUMAN SCRAMBLASE 1 : ALL-ATOM TOPOLOGY/PARAMETERS RDTITL> * INITIAL COORDINATES: RDTITL> * Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> set 5 0 ! reset coordinate dump counter Parameter: 5 <- "0" CHARMM> if 1 lt @3 goto mini Parameter: 3 -> "12000" Comparing "12000" and "12000". IF test evaluated as false. Skipping command CHARMM> CHARMM> ! now do a minimization without any constraint CHARMM> cons harm clear CHARMM> ! check that constraint==0 CHARMM> scalar cons show ( PROT GLY 1 HT1 ) 0.0000 ( PROT GLY 1 HT2 ) 0.0000 ( PROT GLY 1 N ) 0.0000 ( PROT GLY 1 HT3 ) 0.0000 ( PROT GLY 1 CA ) 0.0000 ( PROT GLY 1 C ) 0.0000 ( PROT GLY 1 O ) 0.0000 ( PROT SER 2 N ) 0.0000 ( PROT SER 2 H ) 0.0000 ( PROT SER 2 CA ) 0.0000 ( PROT SER 2 CB ) 0.0000 ( PROT SER 2 OG ) 0.0000 ( PROT SER 2 HG ) 0.0000 ( PROT SER 2 C ) 0.0000 ( PROT SER 2 O ) 0.0000 ( PROT GLU 3 N ) 0.0000 ( PROT GLU 3 H ) 0.0000 ( PROT GLU 3 CA ) 0.0000 ( PROT GLU 3 CB ) 0.0000 ( PROT GLU 3 CG ) 0.0000 ( PROT GLU 3 CD ) 0.0000 ( PROT GLU 3 OE1 ) 0.0000 ( PROT GLU 3 OE2 ) 0.0000 ( PROT GLU 3 C ) 0.0000 ( PROT GLU 3 O ) 0.0000 ( PROT PRO 4 N ) 0.0000 ( PROT PRO 4 CD ) 0.0000 ( PROT PRO 4 CA ) 0.0000 ( PROT PRO 4 CB ) 0.0000 ( PROT PRO 4 CG ) 0.0000 ( PROT PRO 4 C ) 0.0000 ( PROT PRO 4 O ) 0.0000 ( PROT ALA 5 N ) 0.0000 ( PROT ALA 5 H ) 0.0000 ( PROT ALA 5 CA ) 0.0000 ( PROT ALA 5 CB ) 0.0000 ( PROT ALA 5 C ) 0.0000 ( PROT ALA 5 O ) 0.0000 ( PROT VAL 6 N ) 0.0000 ( PROT VAL 6 H ) 0.0000 ( PROT VAL 6 CA ) 0.0000 ( PROT VAL 6 CB ) 0.0000 ( PROT VAL 6 CG1 ) 0.0000 ( PROT VAL 6 CG2 ) 0.0000 ( PROT VAL 6 C ) 0.0000 ( PROT VAL 6 O ) 0.0000 ( PROT TYR 7 N ) 0.0000 ( PROT TYR 7 H ) 0.0000 ( PROT TYR 7 CA ) 0.0000 ( PROT TYR 7 CB ) 0.0000 ( PROT TYR 7 CG ) 0.0000 ( PROT TYR 7 CD1 ) 0.0000 ( PROT TYR 7 CE1 ) 0.0000 ( PROT TYR 7 CD2 ) 0.0000 ( PROT TYR 7 CE2 ) 0.0000 ( PROT TYR 7 CZ ) 0.0000 ( PROT TYR 7 OH ) 0.0000 ( PROT TYR 7 HH ) 0.0000 ( PROT TYR 7 C ) 0.0000 ( PROT TYR 7 O ) 0.0000 ( PROT PHE 8 N ) 0.0000 ( PROT PHE 8 H ) 0.0000 ( PROT PHE 8 CA ) 0.0000 ( PROT PHE 8 CB ) 0.0000 ( PROT PHE 8 CG ) 0.0000 ( PROT PHE 8 CD1 ) 0.0000 ( PROT PHE 8 CD2 ) 0.0000 ( PROT PHE 8 CE1 ) 0.0000 ( PROT PHE 8 CE2 ) 0.0000 ( PROT PHE 8 CZ ) 0.0000 ( PROT PHE 8 C ) 0.0000 ( PROT PHE 8 O ) 0.0000 ( PROT LYS 9 N ) 0.0000 ( PROT LYS 9 H ) 0.0000 ( PROT LYS 9 CA ) 0.0000 ( PROT LYS 9 CB ) 0.0000 ( PROT LYS 9 CG ) 0.0000 ( PROT LYS 9 CD ) 0.0000 ( PROT LYS 9 CE ) 0.0000 ( PROT LYS 9 NZ ) 0.0000 ( PROT LYS 9 HZ1 ) 0.0000 ( PROT LYS 9 HZ2 ) 0.0000 ( PROT LYS 9 HZ3 ) 0.0000 ( PROT LYS 9 C ) 0.0000 ( PROT LYS 9 O ) 0.0000 ( PROT GLU 10 N ) 0.0000 ( PROT GLU 10 H ) 0.0000 ( PROT GLU 10 CA ) 0.0000 ( PROT GLU 10 CB ) 0.0000 ( PROT GLU 10 CG ) 0.0000 ( PROT GLU 10 CD ) 0.0000 ( PROT GLU 10 OE1 ) 0.0000 ( PROT GLU 10 OE2 ) 0.0000 ( PROT GLU 10 C ) 0.0000 ( PROT GLU 10 O ) 0.0000 ( PROT GLN 11 N ) 0.0000 ( PROT GLN 11 H ) 0.0000 ( PROT GLN 11 CA ) 0.0000 ( PROT GLN 11 CB ) 0.0000 ( PROT GLN 11 CG ) 0.0000 ( PROT GLN 11 CD ) 0.0000 ( PROT GLN 11 OE1 ) 0.0000 ( PROT GLN 11 NE2 ) 0.0000 ( PROT GLN 11 HE21 ) 0.0000 ( PROT GLN 11 HE22 ) 0.0000 ( PROT GLN 11 C ) 0.0000 ( PROT GLN 11 O ) 0.0000 ( PROT PHE 12 N ) 0.0000 ( PROT PHE 12 H ) 0.0000 ( PROT PHE 12 CA ) 0.0000 ( PROT PHE 12 CB ) 0.0000 ( PROT PHE 12 CG ) 0.0000 ( PROT PHE 12 CD1 ) 0.0000 ( PROT PHE 12 CD2 ) 0.0000 ( PROT PHE 12 CE1 ) 0.0000 ( PROT PHE 12 CE2 ) 0.0000 ( PROT PHE 12 CZ ) 0.0000 ( PROT PHE 12 C ) 0.0000 ( PROT PHE 12 O ) 0.0000 ( PROT LEU 13 N ) 0.0000 ( PROT LEU 13 H ) 0.0000 ( PROT LEU 13 CA ) 0.0000 ( PROT LEU 13 CB ) 0.0000 ( PROT LEU 13 CG ) 0.0000 ( PROT LEU 13 CD1 ) 0.0000 ( PROT LEU 13 CD2 ) 0.0000 ( PROT LEU 13 C ) 0.0000 ( PROT LEU 13 O ) 0.0000 ( PROT ASP 14 N ) 0.0000 ( PROT ASP 14 H ) 0.0000 ( PROT ASP 14 CA ) 0.0000 ( PROT ASP 14 CB ) 0.0000 ( PROT ASP 14 CG ) 0.0000 ( PROT ASP 14 OD1 ) 0.0000 ( PROT ASP 14 OD2 ) 0.0000 ( PROT ASP 14 C ) 0.0000 ( PROT ASP 14 O ) 0.0000 ( PROT GLY 15 N ) 0.0000 ( PROT GLY 15 H ) 0.0000 ( PROT GLY 15 CA ) 0.0000 ( PROT GLY 15 C ) 0.0000 ( PROT GLY 15 O ) 0.0000 ( PROT ASP 16 N ) 0.0000 ( PROT ASP 16 H ) 0.0000 ( PROT ASP 16 CA ) 0.0000 ( PROT ASP 16 CB ) 0.0000 ( PROT ASP 16 CG ) 0.0000 ( PROT ASP 16 OD1 ) 0.0000 ( PROT ASP 16 OD2 ) 0.0000 ( PROT ASP 16 C ) 0.0000 ( PROT ASP 16 O ) 0.0000 ( PROT GLY 17 N ) 0.0000 ( PROT GLY 17 H ) 0.0000 ( PROT GLY 17 CA ) 0.0000 ( PROT GLY 17 C ) 0.0000 ( PROT GLY 17 O ) 0.0000 ( PROT TRP 18 N ) 0.0000 ( PROT TRP 18 H ) 0.0000 ( PROT TRP 18 CA ) 0.0000 ( PROT TRP 18 CB ) 0.0000 ( PROT TRP 18 CG ) 0.0000 ( PROT TRP 18 CD2 ) 0.0000 ( PROT TRP 18 CE2 ) 0.0000 ( PROT TRP 18 CE3 ) 0.0000 ( PROT TRP 18 CD1 ) 0.0000 ( PROT TRP 18 NE1 ) 0.0000 ( PROT TRP 18 HE1 ) 0.0000 ( PROT TRP 18 CZ2 ) 0.0000 ( PROT TRP 18 CZ3 ) 0.0000 ( PROT TRP 18 CH2 ) 0.0000 ( PROT TRP 18 C ) 0.0000 ( PROT TRP 18 O ) 0.0000 ( PROT THR 19 N ) 0.0000 ( PROT THR 19 H ) 0.0000 ( PROT THR 19 CA ) 0.0000 ( PROT THR 19 CB ) 0.0000 ( PROT THR 19 OG1 ) 0.0000 ( PROT THR 19 HG1 ) 0.0000 ( PROT THR 19 CG2 ) 0.0000 ( PROT THR 19 C ) 0.0000 ( PROT THR 19 O ) 0.0000 ( PROT SER 20 N ) 0.0000 ( PROT SER 20 H ) 0.0000 ( PROT SER 20 CA ) 0.0000 ( PROT SER 20 CB ) 0.0000 ( PROT SER 20 OG ) 0.0000 ( PROT SER 20 HG ) 0.0000 ( PROT SER 20 C ) 0.0000 ( PROT SER 20 O ) 0.0000 ( PROT ARG 21 N ) 0.0000 ( PROT ARG 21 H ) 0.0000 ( PROT ARG 21 CA ) 0.0000 ( PROT ARG 21 CB ) 0.0000 ( PROT ARG 21 CG ) 0.0000 ( PROT ARG 21 CD ) 0.0000 ( PROT ARG 21 NE ) 0.0000 ( PROT ARG 21 HE ) 0.0000 ( PROT ARG 21 CZ ) 0.0000 ( PROT ARG 21 NH1 ) 0.0000 ( PROT ARG 21 HH11 ) 0.0000 ( PROT ARG 21 HH12 ) 0.0000 ( PROT ARG 21 NH2 ) 0.0000 ( PROT ARG 21 HH21 ) 0.0000 ( PROT ARG 21 HH22 ) 0.0000 ( PROT ARG 21 C ) 0.0000 ( PROT ARG 21 O ) 0.0000 ( PROT TRP 22 N ) 0.0000 ( PROT TRP 22 H ) 0.0000 ( PROT TRP 22 CA ) 0.0000 ( PROT TRP 22 CB ) 0.0000 ( PROT TRP 22 CG ) 0.0000 ( PROT TRP 22 CD2 ) 0.0000 ( PROT TRP 22 CE2 ) 0.0000 ( PROT TRP 22 CE3 ) 0.0000 ( PROT TRP 22 CD1 ) 0.0000 ( PROT TRP 22 NE1 ) 0.0000 ( PROT TRP 22 HE1 ) 0.0000 ( PROT TRP 22 CZ2 ) 0.0000 ( PROT TRP 22 CZ3 ) 0.0000 ( PROT TRP 22 CH2 ) 0.0000 ( PROT TRP 22 C ) 0.0000 ( PROT TRP 22 O ) 0.0000 ( PROT ILE 23 N ) 0.0000 ( PROT ILE 23 H ) 0.0000 ( PROT ILE 23 CA ) 0.0000 ( PROT ILE 23 CB ) 0.0000 ( PROT ILE 23 CG2 ) 0.0000 ( PROT ILE 23 CG1 ) 0.0000 ( PROT ILE 23 CD ) 0.0000 ( PROT ILE 23 C ) 0.0000 ( PROT ILE 23 O ) 0.0000 ( PROT GLU 24 N ) 0.0000 ( PROT GLU 24 H ) 0.0000 ( PROT GLU 24 CA ) 0.0000 ( PROT GLU 24 CB ) 0.0000 ( PROT GLU 24 CG ) 0.0000 ( PROT GLU 24 CD ) 0.0000 ( PROT GLU 24 OE1 ) 0.0000 ( PROT GLU 24 OE2 ) 0.0000 ( PROT GLU 24 C ) 0.0000 ( PROT GLU 24 O ) 0.0000 ( PROT SER 25 N ) 0.0000 ( PROT SER 25 H ) 0.0000 ( PROT SER 25 CA ) 0.0000 ( PROT SER 25 CB ) 0.0000 ( PROT SER 25 OG ) 0.0000 ( PROT SER 25 HG ) 0.0000 ( PROT SER 25 C ) 0.0000 ( PROT SER 25 O ) 0.0000 ( PROT LYS 26 N ) 0.0000 ( PROT LYS 26 H ) 0.0000 ( PROT LYS 26 CA ) 0.0000 ( PROT LYS 26 CB ) 0.0000 ( PROT LYS 26 CG ) 0.0000 ( PROT LYS 26 CD ) 0.0000 ( PROT LYS 26 CE ) 0.0000 ( PROT LYS 26 NZ ) 0.0000 ( PROT LYS 26 HZ1 ) 0.0000 ( PROT LYS 26 HZ2 ) 0.0000 ( PROT LYS 26 HZ3 ) 0.0000 ( PROT LYS 26 C ) 0.0000 ( PROT LYS 26 O ) 0.0000 ( PROT HIS 27 N ) 0.0000 ( PROT HIS 27 H ) 0.0000 ( PROT HIS 27 CA ) 0.0000 ( PROT HIS 27 CB ) 0.0000 ( PROT HIS 27 CG ) 0.0000 ( PROT HIS 27 ND1 ) 0.0000 ( PROT HIS 27 HD1 ) 0.0000 ( PROT HIS 27 CD2 ) 0.0000 ( PROT HIS 27 NE2 ) 0.0000 ( PROT HIS 27 CE1 ) 0.0000 ( PROT HIS 27 C ) 0.0000 ( PROT HIS 27 O ) 0.0000 ( PROT LYS 28 N ) 0.0000 ( PROT LYS 28 H ) 0.0000 ( PROT LYS 28 CA ) 0.0000 ( PROT LYS 28 CB ) 0.0000 ( PROT LYS 28 CG ) 0.0000 ( PROT LYS 28 CD ) 0.0000 ( PROT LYS 28 CE ) 0.0000 ( PROT LYS 28 NZ ) 0.0000 ( PROT LYS 28 HZ1 ) 0.0000 ( PROT LYS 28 HZ2 ) 0.0000 ( PROT LYS 28 HZ3 ) 0.0000 ( PROT LYS 28 C ) 0.0000 ( PROT LYS 28 O ) 0.0000 ( PROT SER 29 N ) 0.0000 ( PROT SER 29 H ) 0.0000 ( PROT SER 29 CA ) 0.0000 ( PROT SER 29 CB ) 0.0000 ( PROT SER 29 OG ) 0.0000 ( PROT SER 29 HG ) 0.0000 ( PROT SER 29 C ) 0.0000 ( PROT SER 29 O ) 0.0000 ( PROT ASP 30 N ) 0.0000 ( PROT ASP 30 H ) 0.0000 ( PROT ASP 30 CA ) 0.0000 ( PROT ASP 30 CB ) 0.0000 ( PROT ASP 30 CG ) 0.0000 ( PROT ASP 30 OD1 ) 0.0000 ( PROT ASP 30 OD2 ) 0.0000 ( PROT ASP 30 C ) 0.0000 ( PROT ASP 30 O ) 0.0000 ( PROT PHE 31 N ) 0.0000 ( PROT PHE 31 H ) 0.0000 ( PROT PHE 31 CA ) 0.0000 ( PROT PHE 31 CB ) 0.0000 ( PROT PHE 31 CG ) 0.0000 ( PROT PHE 31 CD1 ) 0.0000 ( PROT PHE 31 CD2 ) 0.0000 ( PROT PHE 31 CE1 ) 0.0000 ( PROT PHE 31 CE2 ) 0.0000 ( PROT PHE 31 CZ ) 0.0000 ( PROT PHE 31 C ) 0.0000 ( PROT PHE 31 O ) 0.0000 ( PROT GLY 32 N ) 0.0000 ( PROT GLY 32 H ) 0.0000 ( PROT GLY 32 CA ) 0.0000 ( PROT GLY 32 C ) 0.0000 ( PROT GLY 32 O ) 0.0000 ( PROT LYS 33 N ) 0.0000 ( PROT LYS 33 H ) 0.0000 ( PROT LYS 33 CA ) 0.0000 ( PROT LYS 33 CB ) 0.0000 ( PROT LYS 33 CG ) 0.0000 ( PROT LYS 33 CD ) 0.0000 ( PROT LYS 33 CE ) 0.0000 ( PROT LYS 33 NZ ) 0.0000 ( PROT LYS 33 HZ1 ) 0.0000 ( PROT LYS 33 HZ2 ) 0.0000 ( PROT LYS 33 HZ3 ) 0.0000 ( PROT LYS 33 C ) 0.0000 ( PROT LYS 33 O ) 0.0000 ( PROT PHE 34 N ) 0.0000 ( PROT PHE 34 H ) 0.0000 ( PROT PHE 34 CA ) 0.0000 ( PROT PHE 34 CB ) 0.0000 ( PROT PHE 34 CG ) 0.0000 ( PROT PHE 34 CD1 ) 0.0000 ( PROT PHE 34 CD2 ) 0.0000 ( PROT PHE 34 CE1 ) 0.0000 ( PROT PHE 34 CE2 ) 0.0000 ( PROT PHE 34 CZ ) 0.0000 ( PROT PHE 34 C ) 0.0000 ( PROT PHE 34 O ) 0.0000 ( PROT VAL 35 N ) 0.0000 ( PROT VAL 35 H ) 0.0000 ( PROT VAL 35 CA ) 0.0000 ( PROT VAL 35 CB ) 0.0000 ( PROT VAL 35 CG1 ) 0.0000 ( PROT VAL 35 CG2 ) 0.0000 ( PROT VAL 35 C ) 0.0000 ( PROT VAL 35 O ) 0.0000 ( PROT LEU 36 N ) 0.0000 ( PROT LEU 36 H ) 0.0000 ( PROT LEU 36 CA ) 0.0000 ( PROT LEU 36 CB ) 0.0000 ( PROT LEU 36 CG ) 0.0000 ( PROT LEU 36 CD1 ) 0.0000 ( PROT LEU 36 CD2 ) 0.0000 ( PROT LEU 36 C ) 0.0000 ( PROT LEU 36 O ) 0.0000 ( PROT SER 37 N ) 0.0000 ( PROT SER 37 H ) 0.0000 ( PROT SER 37 CA ) 0.0000 ( PROT SER 37 CB ) 0.0000 ( PROT SER 37 OG ) 0.0000 ( PROT SER 37 HG ) 0.0000 ( PROT SER 37 C ) 0.0000 ( PROT SER 37 O ) 0.0000 ( PROT SER 38 N ) 0.0000 ( PROT SER 38 H ) 0.0000 ( PROT SER 38 CA ) 0.0000 ( PROT SER 38 CB ) 0.0000 ( PROT SER 38 OG ) 0.0000 ( PROT SER 38 HG ) 0.0000 ( PROT SER 38 C ) 0.0000 ( PROT SER 38 O ) 0.0000 ( PROT GLY 39 N ) 0.0000 ( PROT GLY 39 H ) 0.0000 ( PROT GLY 39 CA ) 0.0000 ( PROT GLY 39 C ) 0.0000 ( PROT GLY 39 O ) 0.0000 ( PROT LYS 40 N ) 0.0000 ( PROT LYS 40 H ) 0.0000 ( PROT LYS 40 CA ) 0.0000 ( PROT LYS 40 CB ) 0.0000 ( PROT LYS 40 CG ) 0.0000 ( PROT LYS 40 CD ) 0.0000 ( PROT LYS 40 CE ) 0.0000 ( PROT LYS 40 NZ ) 0.0000 ( PROT LYS 40 HZ1 ) 0.0000 ( PROT LYS 40 HZ2 ) 0.0000 ( PROT LYS 40 HZ3 ) 0.0000 ( PROT LYS 40 C ) 0.0000 ( PROT LYS 40 O ) 0.0000 ( PROT PHE 41 N ) 0.0000 ( PROT PHE 41 H ) 0.0000 ( PROT PHE 41 CA ) 0.0000 ( PROT PHE 41 CB ) 0.0000 ( PROT PHE 41 CG ) 0.0000 ( PROT PHE 41 CD1 ) 0.0000 ( PROT PHE 41 CD2 ) 0.0000 ( PROT PHE 41 CE1 ) 0.0000 ( PROT PHE 41 CE2 ) 0.0000 ( PROT PHE 41 CZ ) 0.0000 ( PROT PHE 41 C ) 0.0000 ( PROT PHE 41 O ) 0.0000 ( PROT TYR 42 N ) 0.0000 ( PROT TYR 42 H ) 0.0000 ( PROT TYR 42 CA ) 0.0000 ( PROT TYR 42 CB ) 0.0000 ( PROT TYR 42 CG ) 0.0000 ( PROT TYR 42 CD1 ) 0.0000 ( PROT TYR 42 CE1 ) 0.0000 ( PROT TYR 42 CD2 ) 0.0000 ( PROT TYR 42 CE2 ) 0.0000 ( PROT TYR 42 CZ ) 0.0000 ( PROT TYR 42 OH ) 0.0000 ( PROT TYR 42 HH ) 0.0000 ( PROT TYR 42 C ) 0.0000 ( PROT TYR 42 O ) 0.0000 ( PROT GLY 43 N ) 0.0000 ( PROT GLY 43 H ) 0.0000 ( PROT GLY 43 CA ) 0.0000 ( PROT GLY 43 C ) 0.0000 ( PROT GLY 43 O ) 0.0000 ( PROT ASP 44 N ) 0.0000 ( PROT ASP 44 H ) 0.0000 ( PROT ASP 44 CA ) 0.0000 ( PROT ASP 44 CB ) 0.0000 ( PROT ASP 44 CG ) 0.0000 ( PROT ASP 44 OD1 ) 0.0000 ( PROT ASP 44 OD2 ) 0.0000 ( PROT ASP 44 C ) 0.0000 ( PROT ASP 44 O ) 0.0000 ( PROT GLU 45 N ) 0.0000 ( PROT GLU 45 H ) 0.0000 ( PROT GLU 45 CA ) 0.0000 ( PROT GLU 45 CB ) 0.0000 ( PROT GLU 45 CG ) 0.0000 ( PROT GLU 45 CD ) 0.0000 ( PROT GLU 45 OE1 ) 0.0000 ( PROT GLU 45 OE2 ) 0.0000 ( PROT GLU 45 C ) 0.0000 ( PROT GLU 45 O ) 0.0000 ( PROT GLU 46 N ) 0.0000 ( PROT GLU 46 H ) 0.0000 ( PROT GLU 46 CA ) 0.0000 ( PROT GLU 46 CB ) 0.0000 ( PROT GLU 46 CG ) 0.0000 ( PROT GLU 46 CD ) 0.0000 ( PROT GLU 46 OE1 ) 0.0000 ( PROT GLU 46 OE2 ) 0.0000 ( PROT GLU 46 C ) 0.0000 ( PROT GLU 46 O ) 0.0000 ( PROT LYS 47 N ) 0.0000 ( PROT LYS 47 H ) 0.0000 ( PROT LYS 47 CA ) 0.0000 ( PROT LYS 47 CB ) 0.0000 ( PROT LYS 47 CG ) 0.0000 ( PROT LYS 47 CD ) 0.0000 ( PROT LYS 47 CE ) 0.0000 ( PROT LYS 47 NZ ) 0.0000 ( PROT LYS 47 HZ1 ) 0.0000 ( PROT LYS 47 HZ2 ) 0.0000 ( PROT LYS 47 HZ3 ) 0.0000 ( PROT LYS 47 C ) 0.0000 ( PROT LYS 47 O ) 0.0000 ( PROT ASP 48 N ) 0.0000 ( PROT ASP 48 H ) 0.0000 ( PROT ASP 48 CA ) 0.0000 ( PROT ASP 48 CB ) 0.0000 ( PROT ASP 48 CG ) 0.0000 ( PROT ASP 48 OD1 ) 0.0000 ( PROT ASP 48 OD2 ) 0.0000 ( PROT ASP 48 C ) 0.0000 ( PROT ASP 48 O ) 0.0000 ( PROT LYS 49 N ) 0.0000 ( PROT LYS 49 H ) 0.0000 ( PROT LYS 49 CA ) 0.0000 ( PROT LYS 49 CB ) 0.0000 ( PROT LYS 49 CG ) 0.0000 ( PROT LYS 49 CD ) 0.0000 ( PROT LYS 49 CE ) 0.0000 ( PROT LYS 49 NZ ) 0.0000 ( PROT LYS 49 HZ1 ) 0.0000 ( PROT LYS 49 HZ2 ) 0.0000 ( PROT LYS 49 HZ3 ) 0.0000 ( PROT LYS 49 C ) 0.0000 ( PROT LYS 49 O ) 0.0000 ( PROT GLY 50 N ) 0.0000 ( PROT GLY 50 H ) 0.0000 ( PROT GLY 50 CA ) 0.0000 ( PROT GLY 50 C ) 0.0000 ( PROT GLY 50 O ) 0.0000 ( PROT LEU 51 N ) 0.0000 ( PROT LEU 51 H ) 0.0000 ( PROT LEU 51 CA ) 0.0000 ( PROT LEU 51 CB ) 0.0000 ( PROT LEU 51 CG ) 0.0000 ( PROT LEU 51 CD1 ) 0.0000 ( PROT LEU 51 CD2 ) 0.0000 ( PROT LEU 51 C ) 0.0000 ( PROT LEU 51 O ) 0.0000 ( PROT GLN 52 N ) 0.0000 ( PROT GLN 52 H ) 0.0000 ( PROT GLN 52 CA ) 0.0000 ( PROT GLN 52 CB ) 0.0000 ( PROT GLN 52 CG ) 0.0000 ( PROT GLN 52 CD ) 0.0000 ( PROT GLN 52 OE1 ) 0.0000 ( PROT GLN 52 NE2 ) 0.0000 ( PROT GLN 52 HE21 ) 0.0000 ( PROT GLN 52 HE22 ) 0.0000 ( PROT GLN 52 C ) 0.0000 ( PROT GLN 52 O ) 0.0000 ( PROT THR 53 N ) 0.0000 ( PROT THR 53 H ) 0.0000 ( PROT THR 53 CA ) 0.0000 ( PROT THR 53 CB ) 0.0000 ( PROT THR 53 OG1 ) 0.0000 ( PROT THR 53 HG1 ) 0.0000 ( PROT THR 53 CG2 ) 0.0000 ( PROT THR 53 C ) 0.0000 ( PROT THR 53 O ) 0.0000 ( PROT SER 54 N ) 0.0000 ( PROT SER 54 H ) 0.0000 ( PROT SER 54 CA ) 0.0000 ( PROT SER 54 CB ) 0.0000 ( PROT SER 54 OG ) 0.0000 ( PROT SER 54 HG ) 0.0000 ( PROT SER 54 C ) 0.0000 ( PROT SER 54 O ) 0.0000 ( PROT GLN 55 N ) 0.0000 ( PROT GLN 55 H ) 0.0000 ( PROT GLN 55 CA ) 0.0000 ( PROT GLN 55 CB ) 0.0000 ( PROT GLN 55 CG ) 0.0000 ( PROT GLN 55 CD ) 0.0000 ( PROT GLN 55 OE1 ) 0.0000 ( PROT GLN 55 NE2 ) 0.0000 ( PROT GLN 55 HE21 ) 0.0000 ( PROT GLN 55 HE22 ) 0.0000 ( PROT GLN 55 C ) 0.0000 ( PROT GLN 55 O ) 0.0000 ( PROT ASP 56 N ) 0.0000 ( PROT ASP 56 H ) 0.0000 ( PROT ASP 56 CA ) 0.0000 ( PROT ASP 56 CB ) 0.0000 ( PROT ASP 56 CG ) 0.0000 ( PROT ASP 56 OD1 ) 0.0000 ( PROT ASP 56 OD2 ) 0.0000 ( PROT ASP 56 C ) 0.0000 ( PROT ASP 56 O ) 0.0000 ( PROT ALA 57 N ) 0.0000 ( PROT ALA 57 H ) 0.0000 ( PROT ALA 57 CA ) 0.0000 ( PROT ALA 57 CB ) 0.0000 ( PROT ALA 57 C ) 0.0000 ( PROT ALA 57 O ) 0.0000 ( PROT ARG 58 N ) 0.0000 ( PROT ARG 58 H ) 0.0000 ( PROT ARG 58 CA ) 0.0000 ( PROT ARG 58 CB ) 0.0000 ( PROT ARG 58 CG ) 0.0000 ( PROT ARG 58 CD ) 0.0000 ( PROT ARG 58 NE ) 0.0000 ( PROT ARG 58 HE ) 0.0000 ( PROT ARG 58 CZ ) 0.0000 ( PROT ARG 58 NH1 ) 0.0000 ( PROT ARG 58 HH11 ) 0.0000 ( PROT ARG 58 HH12 ) 0.0000 ( PROT ARG 58 NH2 ) 0.0000 ( PROT ARG 58 HH21 ) 0.0000 ( PROT ARG 58 HH22 ) 0.0000 ( PROT ARG 58 C ) 0.0000 ( PROT ARG 58 O ) 0.0000 ( PROT PHE 59 N ) 0.0000 ( PROT PHE 59 H ) 0.0000 ( PROT PHE 59 CA ) 0.0000 ( PROT PHE 59 CB ) 0.0000 ( PROT PHE 59 CG ) 0.0000 ( PROT PHE 59 CD1 ) 0.0000 ( PROT PHE 59 CD2 ) 0.0000 ( PROT PHE 59 CE1 ) 0.0000 ( PROT PHE 59 CE2 ) 0.0000 ( PROT PHE 59 CZ ) 0.0000 ( PROT PHE 59 C ) 0.0000 ( PROT PHE 59 O ) 0.0000 ( PROT TYR 60 N ) 0.0000 ( PROT TYR 60 H ) 0.0000 ( PROT TYR 60 CA ) 0.0000 ( PROT TYR 60 CB ) 0.0000 ( PROT TYR 60 CG ) 0.0000 ( PROT TYR 60 CD1 ) 0.0000 ( PROT TYR 60 CE1 ) 0.0000 ( PROT TYR 60 CD2 ) 0.0000 ( PROT TYR 60 CE2 ) 0.0000 ( PROT TYR 60 CZ ) 0.0000 ( PROT TYR 60 OH ) 0.0000 ( PROT TYR 60 HH ) 0.0000 ( PROT TYR 60 C ) 0.0000 ( PROT TYR 60 O ) 0.0000 ( PROT ALA 61 N ) 0.0000 ( PROT ALA 61 H ) 0.0000 ( PROT ALA 61 CA ) 0.0000 ( PROT ALA 61 CB ) 0.0000 ( PROT ALA 61 C ) 0.0000 ( PROT ALA 61 O ) 0.0000 ( PROT LEU 62 N ) 0.0000 ( PROT LEU 62 H ) 0.0000 ( PROT LEU 62 CA ) 0.0000 ( PROT LEU 62 CB ) 0.0000 ( PROT LEU 62 CG ) 0.0000 ( PROT LEU 62 CD1 ) 0.0000 ( PROT LEU 62 CD2 ) 0.0000 ( PROT LEU 62 C ) 0.0000 ( PROT LEU 62 O ) 0.0000 ( PROT SER 63 N ) 0.0000 ( PROT SER 63 H ) 0.0000 ( PROT SER 63 CA ) 0.0000 ( PROT SER 63 CB ) 0.0000 ( PROT SER 63 OG ) 0.0000 ( PROT SER 63 HG ) 0.0000 ( PROT SER 63 C ) 0.0000 ( PROT SER 63 O ) 0.0000 ( PROT ALA 64 N ) 0.0000 ( PROT ALA 64 H ) 0.0000 ( PROT ALA 64 CA ) 0.0000 ( PROT ALA 64 CB ) 0.0000 ( PROT ALA 64 C ) 0.0000 ( PROT ALA 64 O ) 0.0000 ( PROT SER 65 N ) 0.0000 ( PROT SER 65 H ) 0.0000 ( PROT SER 65 CA ) 0.0000 ( PROT SER 65 CB ) 0.0000 ( PROT SER 65 OG ) 0.0000 ( PROT SER 65 HG ) 0.0000 ( PROT SER 65 C ) 0.0000 ( PROT SER 65 O ) 0.0000 ( PROT PHE 66 N ) 0.0000 ( PROT PHE 66 H ) 0.0000 ( PROT PHE 66 CA ) 0.0000 ( PROT PHE 66 CB ) 0.0000 ( PROT PHE 66 CG ) 0.0000 ( PROT PHE 66 CD1 ) 0.0000 ( PROT PHE 66 CD2 ) 0.0000 ( PROT PHE 66 CE1 ) 0.0000 ( PROT PHE 66 CE2 ) 0.0000 ( PROT PHE 66 CZ ) 0.0000 ( PROT PHE 66 C ) 0.0000 ( PROT PHE 66 O ) 0.0000 ( PROT GLU 67 N ) 0.0000 ( PROT GLU 67 H ) 0.0000 ( PROT GLU 67 CA ) 0.0000 ( PROT GLU 67 CB ) 0.0000 ( PROT GLU 67 CG ) 0.0000 ( PROT GLU 67 CD ) 0.0000 ( PROT GLU 67 OE1 ) 0.0000 ( PROT GLU 67 OE2 ) 0.0000 ( PROT GLU 67 C ) 0.0000 ( PROT GLU 67 O ) 0.0000 ( PROT PRO 68 N ) 0.0000 ( PROT PRO 68 CD ) 0.0000 ( PROT PRO 68 CA ) 0.0000 ( PROT PRO 68 CB ) 0.0000 ( PROT PRO 68 CG ) 0.0000 ( PROT PRO 68 C ) 0.0000 ( PROT PRO 68 O ) 0.0000 ( PROT PHE 69 N ) 0.0000 ( PROT PHE 69 H ) 0.0000 ( PROT PHE 69 CA ) 0.0000 ( PROT PHE 69 CB ) 0.0000 ( PROT PHE 69 CG ) 0.0000 ( PROT PHE 69 CD1 ) 0.0000 ( PROT PHE 69 CD2 ) 0.0000 ( PROT PHE 69 CE1 ) 0.0000 ( PROT PHE 69 CE2 ) 0.0000 ( PROT PHE 69 CZ ) 0.0000 ( PROT PHE 69 C ) 0.0000 ( PROT PHE 69 O ) 0.0000 ( PROT SER 70 N ) 0.0000 ( PROT SER 70 H ) 0.0000 ( PROT SER 70 CA ) 0.0000 ( PROT SER 70 CB ) 0.0000 ( PROT SER 70 OG ) 0.0000 ( PROT SER 70 HG ) 0.0000 ( PROT SER 70 C ) 0.0000 ( PROT SER 70 O ) 0.0000 ( PROT ASN 71 N ) 0.0000 ( PROT ASN 71 H ) 0.0000 ( PROT ASN 71 CA ) 0.0000 ( PROT ASN 71 CB ) 0.0000 ( PROT ASN 71 CG ) 0.0000 ( PROT ASN 71 OD1 ) 0.0000 ( PROT ASN 71 ND2 ) 0.0000 ( PROT ASN 71 HD21 ) 0.0000 ( PROT ASN 71 HD22 ) 0.0000 ( PROT ASN 71 C ) 0.0000 ( PROT ASN 71 O ) 0.0000 ( PROT LYS 72 N ) 0.0000 ( PROT LYS 72 H ) 0.0000 ( PROT LYS 72 CA ) 0.0000 ( PROT LYS 72 CB ) 0.0000 ( PROT LYS 72 CG ) 0.0000 ( PROT LYS 72 CD ) 0.0000 ( PROT LYS 72 CE ) 0.0000 ( PROT LYS 72 NZ ) 0.0000 ( PROT LYS 72 HZ1 ) 0.0000 ( PROT LYS 72 HZ2 ) 0.0000 ( PROT LYS 72 HZ3 ) 0.0000 ( PROT LYS 72 C ) 0.0000 ( PROT LYS 72 O ) 0.0000 ( PROT GLY 73 N ) 0.0000 ( PROT GLY 73 H ) 0.0000 ( PROT GLY 73 CA ) 0.0000 ( PROT GLY 73 C ) 0.0000 ( PROT GLY 73 O ) 0.0000 ( PROT GLN 74 N ) 0.0000 ( PROT GLN 74 H ) 0.0000 ( PROT GLN 74 CA ) 0.0000 ( PROT GLN 74 CB ) 0.0000 ( PROT GLN 74 CG ) 0.0000 ( PROT GLN 74 CD ) 0.0000 ( PROT GLN 74 OE1 ) 0.0000 ( PROT GLN 74 NE2 ) 0.0000 ( PROT GLN 74 HE21 ) 0.0000 ( PROT GLN 74 HE22 ) 0.0000 ( PROT GLN 74 C ) 0.0000 ( PROT GLN 74 O ) 0.0000 ( PROT THR 75 N ) 0.0000 ( PROT THR 75 H ) 0.0000 ( PROT THR 75 CA ) 0.0000 ( PROT THR 75 CB ) 0.0000 ( PROT THR 75 OG1 ) 0.0000 ( PROT THR 75 HG1 ) 0.0000 ( PROT THR 75 CG2 ) 0.0000 ( PROT THR 75 C ) 0.0000 ( PROT THR 75 O ) 0.0000 ( PROT LEU 76 N ) 0.0000 ( PROT LEU 76 H ) 0.0000 ( PROT LEU 76 CA ) 0.0000 ( PROT LEU 76 CB ) 0.0000 ( PROT LEU 76 CG ) 0.0000 ( PROT LEU 76 CD1 ) 0.0000 ( PROT LEU 76 CD2 ) 0.0000 ( PROT LEU 76 C ) 0.0000 ( PROT LEU 76 O ) 0.0000 ( PROT VAL 77 N ) 0.0000 ( PROT VAL 77 H ) 0.0000 ( PROT VAL 77 CA ) 0.0000 ( PROT VAL 77 CB ) 0.0000 ( PROT VAL 77 CG1 ) 0.0000 ( PROT VAL 77 CG2 ) 0.0000 ( PROT VAL 77 C ) 0.0000 ( PROT VAL 77 O ) 0.0000 ( PROT VAL 78 N ) 0.0000 ( PROT VAL 78 H ) 0.0000 ( PROT VAL 78 CA ) 0.0000 ( PROT VAL 78 CB ) 0.0000 ( PROT VAL 78 CG1 ) 0.0000 ( PROT VAL 78 CG2 ) 0.0000 ( PROT VAL 78 C ) 0.0000 ( PROT VAL 78 O ) 0.0000 ( PROT GLN 79 N ) 0.0000 ( PROT GLN 79 H ) 0.0000 ( PROT GLN 79 CA ) 0.0000 ( PROT GLN 79 CB ) 0.0000 ( PROT GLN 79 CG ) 0.0000 ( PROT GLN 79 CD ) 0.0000 ( PROT GLN 79 OE1 ) 0.0000 ( PROT GLN 79 NE2 ) 0.0000 ( PROT GLN 79 HE21 ) 0.0000 ( PROT GLN 79 HE22 ) 0.0000 ( PROT GLN 79 C ) 0.0000 ( PROT GLN 79 O ) 0.0000 ( PROT PHE 80 N ) 0.0000 ( PROT PHE 80 H ) 0.0000 ( PROT PHE 80 CA ) 0.0000 ( PROT PHE 80 CB ) 0.0000 ( PROT PHE 80 CG ) 0.0000 ( PROT PHE 80 CD1 ) 0.0000 ( PROT PHE 80 CD2 ) 0.0000 ( PROT PHE 80 CE1 ) 0.0000 ( PROT PHE 80 CE2 ) 0.0000 ( PROT PHE 80 CZ ) 0.0000 ( PROT PHE 80 C ) 0.0000 ( PROT PHE 80 O ) 0.0000 ( PROT THR 81 N ) 0.0000 ( PROT THR 81 H ) 0.0000 ( PROT THR 81 CA ) 0.0000 ( PROT THR 81 CB ) 0.0000 ( PROT THR 81 OG1 ) 0.0000 ( PROT THR 81 HG1 ) 0.0000 ( PROT THR 81 CG2 ) 0.0000 ( PROT THR 81 C ) 0.0000 ( PROT THR 81 O ) 0.0000 ( PROT VAL 82 N ) 0.0000 ( PROT VAL 82 H ) 0.0000 ( PROT VAL 82 CA ) 0.0000 ( PROT VAL 82 CB ) 0.0000 ( PROT VAL 82 CG1 ) 0.0000 ( PROT VAL 82 CG2 ) 0.0000 ( PROT VAL 82 C ) 0.0000 ( PROT VAL 82 O ) 0.0000 ( PROT LYS 83 N ) 0.0000 ( PROT LYS 83 H ) 0.0000 ( PROT LYS 83 CA ) 0.0000 ( PROT LYS 83 CB ) 0.0000 ( PROT LYS 83 CG ) 0.0000 ( PROT LYS 83 CD ) 0.0000 ( PROT LYS 83 CE ) 0.0000 ( PROT LYS 83 NZ ) 0.0000 ( PROT LYS 83 HZ1 ) 0.0000 ( PROT LYS 83 HZ2 ) 0.0000 ( PROT LYS 83 HZ3 ) 0.0000 ( PROT LYS 83 C ) 0.0000 ( PROT LYS 83 O ) 0.0000 ( PROT HIS 84 N ) 0.0000 ( PROT HIS 84 H ) 0.0000 ( PROT HIS 84 CA ) 0.0000 ( PROT HIS 84 CB ) 0.0000 ( PROT HIS 84 CG ) 0.0000 ( PROT HIS 84 ND1 ) 0.0000 ( PROT HIS 84 HD1 ) 0.0000 ( PROT HIS 84 CD2 ) 0.0000 ( PROT HIS 84 NE2 ) 0.0000 ( PROT HIS 84 CE1 ) 0.0000 ( PROT HIS 84 C ) 0.0000 ( PROT HIS 84 O ) 0.0000 ( PROT GLU 85 N ) 0.0000 ( PROT GLU 85 H ) 0.0000 ( PROT GLU 85 CA ) 0.0000 ( PROT GLU 85 CB ) 0.0000 ( PROT GLU 85 CG ) 0.0000 ( PROT GLU 85 CD ) 0.0000 ( PROT GLU 85 OE1 ) 0.0000 ( PROT GLU 85 OE2 ) 0.0000 ( PROT GLU 85 C ) 0.0000 ( PROT GLU 85 O ) 0.0000 ( PROT GLN 86 N ) 0.0000 ( PROT GLN 86 H ) 0.0000 ( PROT GLN 86 CA ) 0.0000 ( PROT GLN 86 CB ) 0.0000 ( PROT GLN 86 CG ) 0.0000 ( PROT GLN 86 CD ) 0.0000 ( PROT GLN 86 OE1 ) 0.0000 ( PROT GLN 86 NE2 ) 0.0000 ( PROT GLN 86 HE21 ) 0.0000 ( PROT GLN 86 HE22 ) 0.0000 ( PROT GLN 86 C ) 0.0000 ( PROT GLN 86 O ) 0.0000 ( PROT ASN 87 N ) 0.0000 ( PROT ASN 87 H ) 0.0000 ( PROT ASN 87 CA ) 0.0000 ( PROT ASN 87 CB ) 0.0000 ( PROT ASN 87 CG ) 0.0000 ( PROT ASN 87 OD1 ) 0.0000 ( PROT ASN 87 ND2 ) 0.0000 ( PROT ASN 87 HD21 ) 0.0000 ( PROT ASN 87 HD22 ) 0.0000 ( PROT ASN 87 C ) 0.0000 ( PROT ASN 87 O ) 0.0000 ( PROT ILE 88 N ) 0.0000 ( PROT ILE 88 H ) 0.0000 ( PROT ILE 88 CA ) 0.0000 ( PROT ILE 88 CB ) 0.0000 ( PROT ILE 88 CG2 ) 0.0000 ( PROT ILE 88 CG1 ) 0.0000 ( PROT ILE 88 CD ) 0.0000 ( PROT ILE 88 C ) 0.0000 ( PROT ILE 88 O ) 0.0000 ( PROT ASP 89 N ) 0.0000 ( PROT ASP 89 H ) 0.0000 ( PROT ASP 89 CA ) 0.0000 ( PROT ASP 89 CB ) 0.0000 ( PROT ASP 89 CG ) 0.0000 ( PROT ASP 89 OD1 ) 0.0000 ( PROT ASP 89 OD2 ) 0.0000 ( PROT ASP 89 C ) 0.0000 ( PROT ASP 89 O ) 0.0000 ( PROT CYS 90 N ) 0.0000 ( PROT CYS 90 H ) 0.0000 ( PROT CYS 90 CA ) 0.0000 ( PROT CYS 90 CB ) 0.0000 ( PROT CYS 90 SG ) 0.0000 ( PROT CYS 90 C ) 0.0000 ( PROT CYS 90 O ) 0.0000 ( PROT GLY 91 N ) 0.0000 ( PROT GLY 91 H ) 0.0000 ( PROT GLY 91 CA ) 0.0000 ( PROT GLY 91 C ) 0.0000 ( PROT GLY 91 O ) 0.0000 ( PROT GLY 92 N ) 0.0000 ( PROT GLY 92 H ) 0.0000 ( PROT GLY 92 CA ) 0.0000 ( PROT GLY 92 C ) 0.0000 ( PROT GLY 92 O ) 0.0000 ( PROT GLY 93 N ) 0.0000 ( PROT GLY 93 H ) 0.0000 ( PROT GLY 93 CA ) 0.0000 ( PROT GLY 93 C ) 0.0000 ( PROT GLY 93 O ) 0.0000 ( PROT TYR 94 N ) 0.0000 ( PROT TYR 94 H ) 0.0000 ( PROT TYR 94 CA ) 0.0000 ( PROT TYR 94 CB ) 0.0000 ( PROT TYR 94 CG ) 0.0000 ( PROT TYR 94 CD1 ) 0.0000 ( PROT TYR 94 CE1 ) 0.0000 ( PROT TYR 94 CD2 ) 0.0000 ( PROT TYR 94 CE2 ) 0.0000 ( PROT TYR 94 CZ ) 0.0000 ( PROT TYR 94 OH ) 0.0000 ( PROT TYR 94 HH ) 0.0000 ( PROT TYR 94 C ) 0.0000 ( PROT TYR 94 O ) 0.0000 ( PROT VAL 95 N ) 0.0000 ( PROT VAL 95 H ) 0.0000 ( PROT VAL 95 CA ) 0.0000 ( PROT VAL 95 CB ) 0.0000 ( PROT VAL 95 CG1 ) 0.0000 ( PROT VAL 95 CG2 ) 0.0000 ( PROT VAL 95 C ) 0.0000 ( PROT VAL 95 O ) 0.0000 ( PROT LYS 96 N ) 0.0000 ( PROT LYS 96 H ) 0.0000 ( PROT LYS 96 CA ) 0.0000 ( PROT LYS 96 CB ) 0.0000 ( PROT LYS 96 CG ) 0.0000 ( PROT LYS 96 CD ) 0.0000 ( PROT LYS 96 CE ) 0.0000 ( PROT LYS 96 NZ ) 0.0000 ( PROT LYS 96 HZ1 ) 0.0000 ( PROT LYS 96 HZ2 ) 0.0000 ( PROT LYS 96 HZ3 ) 0.0000 ( PROT LYS 96 C ) 0.0000 ( PROT LYS 96 O ) 0.0000 ( PROT LEU 97 N ) 0.0000 ( PROT LEU 97 H ) 0.0000 ( PROT LEU 97 CA ) 0.0000 ( PROT LEU 97 CB ) 0.0000 ( PROT LEU 97 CG ) 0.0000 ( PROT LEU 97 CD1 ) 0.0000 ( PROT LEU 97 CD2 ) 0.0000 ( PROT LEU 97 C ) 0.0000 ( PROT LEU 97 O ) 0.0000 ( PROT PHE 98 N ) 0.0000 ( PROT PHE 98 H ) 0.0000 ( PROT PHE 98 CA ) 0.0000 ( PROT PHE 98 CB ) 0.0000 ( PROT PHE 98 CG ) 0.0000 ( PROT PHE 98 CD1 ) 0.0000 ( PROT PHE 98 CD2 ) 0.0000 ( PROT PHE 98 CE1 ) 0.0000 ( PROT PHE 98 CE2 ) 0.0000 ( PROT PHE 98 CZ ) 0.0000 ( PROT PHE 98 C ) 0.0000 ( PROT PHE 98 O ) 0.0000 ( PROT PRO 99 N ) 0.0000 ( PROT PRO 99 CD ) 0.0000 ( PROT PRO 99 CA ) 0.0000 ( PROT PRO 99 CB ) 0.0000 ( PROT PRO 99 CG ) 0.0000 ( PROT PRO 99 C ) 0.0000 ( PROT PRO 99 O ) 0.0000 ( PROT ASN 100 N ) 0.0000 ( PROT ASN 100 H ) 0.0000 ( PROT ASN 100 CA ) 0.0000 ( PROT ASN 100 CB ) 0.0000 ( PROT ASN 100 CG ) 0.0000 ( PROT ASN 100 OD1 ) 0.0000 ( PROT ASN 100 ND2 ) 0.0000 ( PROT ASN 100 HD21 ) 0.0000 ( PROT ASN 100 HD22 ) 0.0000 ( PROT ASN 100 C ) 0.0000 ( PROT ASN 100 O ) 0.0000 ( PROT SER 101 N ) 0.0000 ( PROT SER 101 H ) 0.0000 ( PROT SER 101 CA ) 0.0000 ( PROT SER 101 CB ) 0.0000 ( PROT SER 101 OG ) 0.0000 ( PROT SER 101 HG ) 0.0000 ( PROT SER 101 C ) 0.0000 ( PROT SER 101 O ) 0.0000 ( PROT LEU 102 N ) 0.0000 ( PROT LEU 102 H ) 0.0000 ( PROT LEU 102 CA ) 0.0000 ( PROT LEU 102 CB ) 0.0000 ( PROT LEU 102 CG ) 0.0000 ( PROT LEU 102 CD1 ) 0.0000 ( PROT LEU 102 CD2 ) 0.0000 ( PROT LEU 102 C ) 0.0000 ( PROT LEU 102 O ) 0.0000 ( PROT ASP 103 N ) 0.0000 ( PROT ASP 103 H ) 0.0000 ( PROT ASP 103 CA ) 0.0000 ( PROT ASP 103 CB ) 0.0000 ( PROT ASP 103 CG ) 0.0000 ( PROT ASP 103 OD1 ) 0.0000 ( PROT ASP 103 OD2 ) 0.0000 ( PROT ASP 103 C ) 0.0000 ( PROT ASP 103 O ) 0.0000 ( PROT GLN 104 N ) 0.0000 ( PROT GLN 104 H ) 0.0000 ( PROT GLN 104 CA ) 0.0000 ( PROT GLN 104 CB ) 0.0000 ( PROT GLN 104 CG ) 0.0000 ( PROT GLN 104 CD ) 0.0000 ( PROT GLN 104 OE1 ) 0.0000 ( PROT GLN 104 NE2 ) 0.0000 ( PROT GLN 104 HE21 ) 0.0000 ( PROT GLN 104 HE22 ) 0.0000 ( PROT GLN 104 C ) 0.0000 ( PROT GLN 104 O ) 0.0000 ( PROT THR 105 N ) 0.0000 ( PROT THR 105 H ) 0.0000 ( PROT THR 105 CA ) 0.0000 ( PROT THR 105 CB ) 0.0000 ( PROT THR 105 OG1 ) 0.0000 ( PROT THR 105 HG1 ) 0.0000 ( PROT THR 105 CG2 ) 0.0000 ( PROT THR 105 C ) 0.0000 ( PROT THR 105 O ) 0.0000 ( PROT ASP 106 N ) 0.0000 ( PROT ASP 106 H ) 0.0000 ( PROT ASP 106 CA ) 0.0000 ( PROT ASP 106 CB ) 0.0000 ( PROT ASP 106 CG ) 0.0000 ( PROT ASP 106 OD1 ) 0.0000 ( PROT ASP 106 OD2 ) 0.0000 ( PROT ASP 106 C ) 0.0000 ( PROT ASP 106 O ) 0.0000 ( PROT MET 107 N ) 0.0000 ( PROT MET 107 H ) 0.0000 ( PROT MET 107 CA ) 0.0000 ( PROT MET 107 CB ) 0.0000 ( PROT MET 107 CG ) 0.0000 ( PROT MET 107 SD ) 0.0000 ( PROT MET 107 CE ) 0.0000 ( PROT MET 107 C ) 0.0000 ( PROT MET 107 O ) 0.0000 ( PROT HIS 108 N ) 0.0000 ( PROT HIS 108 H ) 0.0000 ( PROT HIS 108 CA ) 0.0000 ( PROT HIS 108 CB ) 0.0000 ( PROT HIS 108 CG ) 0.0000 ( PROT HIS 108 ND1 ) 0.0000 ( PROT HIS 108 HD1 ) 0.0000 ( PROT HIS 108 CD2 ) 0.0000 ( PROT HIS 108 NE2 ) 0.0000 ( PROT HIS 108 CE1 ) 0.0000 ( PROT HIS 108 C ) 0.0000 ( PROT HIS 108 O ) 0.0000 ( PROT GLY 109 N ) 0.0000 ( PROT GLY 109 H ) 0.0000 ( PROT GLY 109 CA ) 0.0000 ( PROT GLY 109 C ) 0.0000 ( PROT GLY 109 O ) 0.0000 ( PROT ASP 110 N ) 0.0000 ( PROT ASP 110 H ) 0.0000 ( PROT ASP 110 CA ) 0.0000 ( PROT ASP 110 CB ) 0.0000 ( PROT ASP 110 CG ) 0.0000 ( PROT ASP 110 OD1 ) 0.0000 ( PROT ASP 110 OD2 ) 0.0000 ( PROT ASP 110 C ) 0.0000 ( PROT ASP 110 O ) 0.0000 ( PROT SER 111 N ) 0.0000 ( PROT SER 111 H ) 0.0000 ( PROT SER 111 CA ) 0.0000 ( PROT SER 111 CB ) 0.0000 ( PROT SER 111 OG ) 0.0000 ( PROT SER 111 HG ) 0.0000 ( PROT SER 111 C ) 0.0000 ( PROT SER 111 O ) 0.0000 ( PROT GLU 112 N ) 0.0000 ( PROT GLU 112 H ) 0.0000 ( PROT GLU 112 CA ) 0.0000 ( PROT GLU 112 CB ) 0.0000 ( PROT GLU 112 CG ) 0.0000 ( PROT GLU 112 CD ) 0.0000 ( PROT GLU 112 OE1 ) 0.0000 ( PROT GLU 112 OE2 ) 0.0000 ( PROT GLU 112 C ) 0.0000 ( PROT GLU 112 O ) 0.0000 ( PROT TYR 113 N ) 0.0000 ( PROT TYR 113 H ) 0.0000 ( PROT TYR 113 CA ) 0.0000 ( PROT TYR 113 CB ) 0.0000 ( PROT TYR 113 CG ) 0.0000 ( PROT TYR 113 CD1 ) 0.0000 ( PROT TYR 113 CE1 ) 0.0000 ( PROT TYR 113 CD2 ) 0.0000 ( PROT TYR 113 CE2 ) 0.0000 ( PROT TYR 113 CZ ) 0.0000 ( PROT TYR 113 OH ) 0.0000 ( PROT TYR 113 HH ) 0.0000 ( PROT TYR 113 C ) 0.0000 ( PROT TYR 113 O ) 0.0000 ( PROT ASN 114 N ) 0.0000 ( PROT ASN 114 H ) 0.0000 ( PROT ASN 114 CA ) 0.0000 ( PROT ASN 114 CB ) 0.0000 ( PROT ASN 114 CG ) 0.0000 ( PROT ASN 114 OD1 ) 0.0000 ( PROT ASN 114 ND2 ) 0.0000 ( PROT ASN 114 HD21 ) 0.0000 ( PROT ASN 114 HD22 ) 0.0000 ( PROT ASN 114 C ) 0.0000 ( PROT ASN 114 O ) 0.0000 ( PROT ILE 115 N ) 0.0000 ( PROT ILE 115 H ) 0.0000 ( PROT ILE 115 CA ) 0.0000 ( PROT ILE 115 CB ) 0.0000 ( PROT ILE 115 CG2 ) 0.0000 ( PROT ILE 115 CG1 ) 0.0000 ( PROT ILE 115 CD ) 0.0000 ( PROT ILE 115 C ) 0.0000 ( PROT ILE 115 O ) 0.0000 ( PROT MET 116 N ) 0.0000 ( PROT MET 116 H ) 0.0000 ( PROT MET 116 CA ) 0.0000 ( PROT MET 116 CB ) 0.0000 ( PROT MET 116 CG ) 0.0000 ( PROT MET 116 SD ) 0.0000 ( PROT MET 116 CE ) 0.0000 ( PROT MET 116 C ) 0.0000 ( PROT MET 116 O ) 0.0000 ( PROT PHE 117 N ) 0.0000 ( PROT PHE 117 H ) 0.0000 ( PROT PHE 117 CA ) 0.0000 ( PROT PHE 117 CB ) 0.0000 ( PROT PHE 117 CG ) 0.0000 ( PROT PHE 117 CD1 ) 0.0000 ( PROT PHE 117 CD2 ) 0.0000 ( PROT PHE 117 CE1 ) 0.0000 ( PROT PHE 117 CE2 ) 0.0000 ( PROT PHE 117 CZ ) 0.0000 ( PROT PHE 117 C ) 0.0000 ( PROT PHE 117 O ) 0.0000 ( PROT GLY 118 N ) 0.0000 ( PROT GLY 118 H ) 0.0000 ( PROT GLY 118 CA ) 0.0000 ( PROT GLY 118 C ) 0.0000 ( PROT GLY 118 O ) 0.0000 ( PROT PRO 119 N ) 0.0000 ( PROT PRO 119 CD ) 0.0000 ( PROT PRO 119 CA ) 0.0000 ( PROT PRO 119 CB ) 0.0000 ( PROT PRO 119 CG ) 0.0000 ( PROT PRO 119 C ) 0.0000 ( PROT PRO 119 O ) 0.0000 ( PROT ASP 120 N ) 0.0000 ( PROT ASP 120 H ) 0.0000 ( PROT ASP 120 CA ) 0.0000 ( PROT ASP 120 CB ) 0.0000 ( PROT ASP 120 CG ) 0.0000 ( PROT ASP 120 OD1 ) 0.0000 ( PROT ASP 120 OD2 ) 0.0000 ( PROT ASP 120 C ) 0.0000 ( PROT ASP 120 O ) 0.0000 ( PROT ILE 121 N ) 0.0000 ( PROT ILE 121 H ) 0.0000 ( PROT ILE 121 CA ) 0.0000 ( PROT ILE 121 CB ) 0.0000 ( PROT ILE 121 CG2 ) 0.0000 ( PROT ILE 121 CG1 ) 0.0000 ( PROT ILE 121 CD ) 0.0000 ( PROT ILE 121 C ) 0.0000 ( PROT ILE 121 O ) 0.0000 ( PROT CYS 122 N ) 0.0000 ( PROT CYS 122 H ) 0.0000 ( PROT CYS 122 CA ) 0.0000 ( PROT CYS 122 CB ) 0.0000 ( PROT CYS 122 SG ) 0.0000 ( PROT CYS 122 C ) 0.0000 ( PROT CYS 122 O ) 0.0000 ( PROT GLY 123 N ) 0.0000 ( PROT GLY 123 H ) 0.0000 ( PROT GLY 123 CA ) 0.0000 ( PROT GLY 123 C ) 0.0000 ( PROT GLY 123 O ) 0.0000 ( PROT PRO 124 N ) 0.0000 ( PROT PRO 124 CD ) 0.0000 ( PROT PRO 124 CA ) 0.0000 ( PROT PRO 124 CB ) 0.0000 ( PROT PRO 124 CG ) 0.0000 ( PROT PRO 124 C ) 0.0000 ( PROT PRO 124 O ) 0.0000 ( PROT GLY 125 N ) 0.0000 ( PROT GLY 125 H ) 0.0000 ( PROT GLY 125 CA ) 0.0000 ( PROT GLY 125 C ) 0.0000 ( PROT GLY 125 O ) 0.0000 ( PROT THR 126 N ) 0.0000 ( PROT THR 126 H ) 0.0000 ( PROT THR 126 CA ) 0.0000 ( PROT THR 126 CB ) 0.0000 ( PROT THR 126 OG1 ) 0.0000 ( PROT THR 126 HG1 ) 0.0000 ( PROT THR 126 CG2 ) 0.0000 ( PROT THR 126 C ) 0.0000 ( PROT THR 126 O ) 0.0000 ( PROT LYS 127 N ) 0.0000 ( PROT LYS 127 H ) 0.0000 ( PROT LYS 127 CA ) 0.0000 ( PROT LYS 127 CB ) 0.0000 ( PROT LYS 127 CG ) 0.0000 ( PROT LYS 127 CD ) 0.0000 ( PROT LYS 127 CE ) 0.0000 ( PROT LYS 127 NZ ) 0.0000 ( PROT LYS 127 HZ1 ) 0.0000 ( PROT LYS 127 HZ2 ) 0.0000 ( PROT LYS 127 HZ3 ) 0.0000 ( PROT LYS 127 C ) 0.0000 ( PROT LYS 127 O ) 0.0000 ( PROT LYS 128 N ) 0.0000 ( PROT LYS 128 H ) 0.0000 ( PROT LYS 128 CA ) 0.0000 ( PROT LYS 128 CB ) 0.0000 ( PROT LYS 128 CG ) 0.0000 ( PROT LYS 128 CD ) 0.0000 ( PROT LYS 128 CE ) 0.0000 ( PROT LYS 128 NZ ) 0.0000 ( PROT LYS 128 HZ1 ) 0.0000 ( PROT LYS 128 HZ2 ) 0.0000 ( PROT LYS 128 HZ3 ) 0.0000 ( PROT LYS 128 C ) 0.0000 ( PROT LYS 128 O ) 0.0000 ( PROT VAL 129 N ) 0.0000 ( PROT VAL 129 H ) 0.0000 ( PROT VAL 129 CA ) 0.0000 ( PROT VAL 129 CB ) 0.0000 ( PROT VAL 129 CG1 ) 0.0000 ( PROT VAL 129 CG2 ) 0.0000 ( PROT VAL 129 C ) 0.0000 ( PROT VAL 129 O ) 0.0000 ( PROT HIS 130 N ) 0.0000 ( PROT HIS 130 H ) 0.0000 ( PROT HIS 130 CA ) 0.0000 ( PROT HIS 130 CB ) 0.0000 ( PROT HIS 130 CG ) 0.0000 ( PROT HIS 130 ND1 ) 0.0000 ( PROT HIS 130 HD1 ) 0.0000 ( PROT HIS 130 CD2 ) 0.0000 ( PROT HIS 130 NE2 ) 0.0000 ( PROT HIS 130 CE1 ) 0.0000 ( PROT HIS 130 C ) 0.0000 ( PROT HIS 130 O ) 0.0000 ( PROT VAL 131 N ) 0.0000 ( PROT VAL 131 H ) 0.0000 ( PROT VAL 131 CA ) 0.0000 ( PROT VAL 131 CB ) 0.0000 ( PROT VAL 131 CG1 ) 0.0000 ( PROT VAL 131 CG2 ) 0.0000 ( PROT VAL 131 C ) 0.0000 ( PROT VAL 131 O ) 0.0000 ( PROT ILE 132 N ) 0.0000 ( PROT ILE 132 H ) 0.0000 ( PROT ILE 132 CA ) 0.0000 ( PROT ILE 132 CB ) 0.0000 ( PROT ILE 132 CG2 ) 0.0000 ( PROT ILE 132 CG1 ) 0.0000 ( PROT ILE 132 CD ) 0.0000 ( PROT ILE 132 C ) 0.0000 ( PROT ILE 132 O ) 0.0000 ( PROT PHE 133 N ) 0.0000 ( PROT PHE 133 H ) 0.0000 ( PROT PHE 133 CA ) 0.0000 ( PROT PHE 133 CB ) 0.0000 ( PROT PHE 133 CG ) 0.0000 ( PROT PHE 133 CD1 ) 0.0000 ( PROT PHE 133 CD2 ) 0.0000 ( PROT PHE 133 CE1 ) 0.0000 ( PROT PHE 133 CE2 ) 0.0000 ( PROT PHE 133 CZ ) 0.0000 ( PROT PHE 133 C ) 0.0000 ( PROT PHE 133 O ) 0.0000 ( PROT ASN 134 N ) 0.0000 ( PROT ASN 134 H ) 0.0000 ( PROT ASN 134 CA ) 0.0000 ( PROT ASN 134 CB ) 0.0000 ( PROT ASN 134 CG ) 0.0000 ( PROT ASN 134 OD1 ) 0.0000 ( PROT ASN 134 ND2 ) 0.0000 ( PROT ASN 134 HD21 ) 0.0000 ( PROT ASN 134 HD22 ) 0.0000 ( PROT ASN 134 C ) 0.0000 ( PROT ASN 134 O ) 0.0000 ( PROT TYR 135 N ) 0.0000 ( PROT TYR 135 H ) 0.0000 ( PROT TYR 135 CA ) 0.0000 ( PROT TYR 135 CB ) 0.0000 ( PROT TYR 135 CG ) 0.0000 ( PROT TYR 135 CD1 ) 0.0000 ( PROT TYR 135 CE1 ) 0.0000 ( PROT TYR 135 CD2 ) 0.0000 ( PROT TYR 135 CE2 ) 0.0000 ( PROT TYR 135 CZ ) 0.0000 ( PROT TYR 135 OH ) 0.0000 ( PROT TYR 135 HH ) 0.0000 ( PROT TYR 135 C ) 0.0000 ( PROT TYR 135 O ) 0.0000 ( PROT LYS 136 N ) 0.0000 ( PROT LYS 136 H ) 0.0000 ( PROT LYS 136 CA ) 0.0000 ( PROT LYS 136 CB ) 0.0000 ( PROT LYS 136 CG ) 0.0000 ( PROT LYS 136 CD ) 0.0000 ( PROT LYS 136 CE ) 0.0000 ( PROT LYS 136 NZ ) 0.0000 ( PROT LYS 136 HZ1 ) 0.0000 ( PROT LYS 136 HZ2 ) 0.0000 ( PROT LYS 136 HZ3 ) 0.0000 ( PROT LYS 136 C ) 0.0000 ( PROT LYS 136 O ) 0.0000 ( PROT GLY 137 N ) 0.0000 ( PROT GLY 137 H ) 0.0000 ( PROT GLY 137 CA ) 0.0000 ( PROT GLY 137 C ) 0.0000 ( PROT GLY 137 O ) 0.0000 ( PROT LYS 138 N ) 0.0000 ( PROT LYS 138 H ) 0.0000 ( PROT LYS 138 CA ) 0.0000 ( PROT LYS 138 CB ) 0.0000 ( PROT LYS 138 CG ) 0.0000 ( PROT LYS 138 CD ) 0.0000 ( PROT LYS 138 CE ) 0.0000 ( PROT LYS 138 NZ ) 0.0000 ( PROT LYS 138 HZ1 ) 0.0000 ( PROT LYS 138 HZ2 ) 0.0000 ( PROT LYS 138 HZ3 ) 0.0000 ( PROT LYS 138 C ) 0.0000 ( PROT LYS 138 O ) 0.0000 ( PROT ASN 139 N ) 0.0000 ( PROT ASN 139 H ) 0.0000 ( PROT ASN 139 CA ) 0.0000 ( PROT ASN 139 CB ) 0.0000 ( PROT ASN 139 CG ) 0.0000 ( PROT ASN 139 OD1 ) 0.0000 ( PROT ASN 139 ND2 ) 0.0000 ( PROT ASN 139 HD21 ) 0.0000 ( PROT ASN 139 HD22 ) 0.0000 ( PROT ASN 139 C ) 0.0000 ( PROT ASN 139 O ) 0.0000 ( PROT VAL 140 N ) 0.0000 ( PROT VAL 140 H ) 0.0000 ( PROT VAL 140 CA ) 0.0000 ( PROT VAL 140 CB ) 0.0000 ( PROT VAL 140 CG1 ) 0.0000 ( PROT VAL 140 CG2 ) 0.0000 ( PROT VAL 140 C ) 0.0000 ( PROT VAL 140 O ) 0.0000 ( PROT LEU 141 N ) 0.0000 ( PROT LEU 141 H ) 0.0000 ( PROT LEU 141 CA ) 0.0000 ( PROT LEU 141 CB ) 0.0000 ( PROT LEU 141 CG ) 0.0000 ( PROT LEU 141 CD1 ) 0.0000 ( PROT LEU 141 CD2 ) 0.0000 ( PROT LEU 141 C ) 0.0000 ( PROT LEU 141 O ) 0.0000 ( PROT ILE 142 N ) 0.0000 ( PROT ILE 142 H ) 0.0000 ( PROT ILE 142 CA ) 0.0000 ( PROT ILE 142 CB ) 0.0000 ( PROT ILE 142 CG2 ) 0.0000 ( PROT ILE 142 CG1 ) 0.0000 ( PROT ILE 142 CD ) 0.0000 ( PROT ILE 142 C ) 0.0000 ( PROT ILE 142 O ) 0.0000 ( PROT ASN 143 N ) 0.0000 ( PROT ASN 143 H ) 0.0000 ( PROT ASN 143 CA ) 0.0000 ( PROT ASN 143 CB ) 0.0000 ( PROT ASN 143 CG ) 0.0000 ( PROT ASN 143 OD1 ) 0.0000 ( PROT ASN 143 ND2 ) 0.0000 ( PROT ASN 143 HD21 ) 0.0000 ( PROT ASN 143 HD22 ) 0.0000 ( PROT ASN 143 C ) 0.0000 ( PROT ASN 143 O ) 0.0000 ( PROT LYS 144 N ) 0.0000 ( PROT LYS 144 H ) 0.0000 ( PROT LYS 144 CA ) 0.0000 ( PROT LYS 144 CB ) 0.0000 ( PROT LYS 144 CG ) 0.0000 ( PROT LYS 144 CD ) 0.0000 ( PROT LYS 144 CE ) 0.0000 ( PROT LYS 144 NZ ) 0.0000 ( PROT LYS 144 HZ1 ) 0.0000 ( PROT LYS 144 HZ2 ) 0.0000 ( PROT LYS 144 HZ3 ) 0.0000 ( PROT LYS 144 C ) 0.0000 ( PROT LYS 144 O ) 0.0000 ( PROT ASP 145 N ) 0.0000 ( PROT ASP 145 H ) 0.0000 ( PROT ASP 145 CA ) 0.0000 ( PROT ASP 145 CB ) 0.0000 ( PROT ASP 145 CG ) 0.0000 ( PROT ASP 145 OD1 ) 0.0000 ( PROT ASP 145 OD2 ) 0.0000 ( PROT ASP 145 C ) 0.0000 ( PROT ASP 145 O ) 0.0000 ( PROT ILE 146 N ) 0.0000 ( PROT ILE 146 H ) 0.0000 ( PROT ILE 146 CA ) 0.0000 ( PROT ILE 146 CB ) 0.0000 ( PROT ILE 146 CG2 ) 0.0000 ( PROT ILE 146 CG1 ) 0.0000 ( PROT ILE 146 CD ) 0.0000 ( PROT ILE 146 C ) 0.0000 ( PROT ILE 146 O ) 0.0000 ( PROT ARG 147 N ) 0.0000 ( PROT ARG 147 H ) 0.0000 ( PROT ARG 147 CA ) 0.0000 ( PROT ARG 147 CB ) 0.0000 ( PROT ARG 147 CG ) 0.0000 ( PROT ARG 147 CD ) 0.0000 ( PROT ARG 147 NE ) 0.0000 ( PROT ARG 147 HE ) 0.0000 ( PROT ARG 147 CZ ) 0.0000 ( PROT ARG 147 NH1 ) 0.0000 ( PROT ARG 147 HH11 ) 0.0000 ( PROT ARG 147 HH12 ) 0.0000 ( PROT ARG 147 NH2 ) 0.0000 ( PROT ARG 147 HH21 ) 0.0000 ( PROT ARG 147 HH22 ) 0.0000 ( PROT ARG 147 C ) 0.0000 ( PROT ARG 147 O ) 0.0000 ( PROT CYS 148 N ) 0.0000 ( PROT CYS 148 H ) 0.0000 ( PROT CYS 148 CA ) 0.0000 ( PROT CYS 148 CB ) 0.0000 ( PROT CYS 148 SG ) 0.0000 ( PROT CYS 148 C ) 0.0000 ( PROT CYS 148 O ) 0.0000 ( PROT LYS 149 N ) 0.0000 ( PROT LYS 149 H ) 0.0000 ( PROT LYS 149 CA ) 0.0000 ( PROT LYS 149 CB ) 0.0000 ( PROT LYS 149 CG ) 0.0000 ( PROT LYS 149 CD ) 0.0000 ( PROT LYS 149 CE ) 0.0000 ( PROT LYS 149 NZ ) 0.0000 ( PROT LYS 149 HZ1 ) 0.0000 ( PROT LYS 149 HZ2 ) 0.0000 ( PROT LYS 149 HZ3 ) 0.0000 ( PROT LYS 149 C ) 0.0000 ( PROT LYS 149 O ) 0.0000 ( PROT ASP 150 N ) 0.0000 ( PROT ASP 150 H ) 0.0000 ( PROT ASP 150 CA ) 0.0000 ( PROT ASP 150 CB ) 0.0000 ( PROT ASP 150 CG ) 0.0000 ( PROT ASP 150 OD1 ) 0.0000 ( PROT ASP 150 OD2 ) 0.0000 ( PROT ASP 150 C ) 0.0000 ( PROT ASP 150 O ) 0.0000 ( PROT ASP 151 N ) 0.0000 ( PROT ASP 151 H ) 0.0000 ( PROT ASP 151 CA ) 0.0000 ( PROT ASP 151 CB ) 0.0000 ( PROT ASP 151 CG ) 0.0000 ( PROT ASP 151 OD1 ) 0.0000 ( PROT ASP 151 OD2 ) 0.0000 ( PROT ASP 151 C ) 0.0000 ( PROT ASP 151 O ) 0.0000 ( PROT GLU 152 N ) 0.0000 ( PROT GLU 152 H ) 0.0000 ( PROT GLU 152 CA ) 0.0000 ( PROT GLU 152 CB ) 0.0000 ( PROT GLU 152 CG ) 0.0000 ( PROT GLU 152 CD ) 0.0000 ( PROT GLU 152 OE1 ) 0.0000 ( PROT GLU 152 OE2 ) 0.0000 ( PROT GLU 152 C ) 0.0000 ( PROT GLU 152 O ) 0.0000 ( PROT PHE 153 N ) 0.0000 ( PROT PHE 153 H ) 0.0000 ( PROT PHE 153 CA ) 0.0000 ( PROT PHE 153 CB ) 0.0000 ( PROT PHE 153 CG ) 0.0000 ( PROT PHE 153 CD1 ) 0.0000 ( PROT PHE 153 CD2 ) 0.0000 ( PROT PHE 153 CE1 ) 0.0000 ( PROT PHE 153 CE2 ) 0.0000 ( PROT PHE 153 CZ ) 0.0000 ( PROT PHE 153 C ) 0.0000 ( PROT PHE 153 O ) 0.0000 ( PROT THR 154 N ) 0.0000 ( PROT THR 154 H ) 0.0000 ( PROT THR 154 CA ) 0.0000 ( PROT THR 154 CB ) 0.0000 ( PROT THR 154 OG1 ) 0.0000 ( PROT THR 154 HG1 ) 0.0000 ( PROT THR 154 CG2 ) 0.0000 ( PROT THR 154 C ) 0.0000 ( PROT THR 154 O ) 0.0000 ( PROT HIS 155 N ) 0.0000 ( PROT HIS 155 H ) 0.0000 ( PROT HIS 155 CA ) 0.0000 ( PROT HIS 155 CB ) 0.0000 ( PROT HIS 155 CG ) 0.0000 ( PROT HIS 155 ND1 ) 0.0000 ( PROT HIS 155 HD1 ) 0.0000 ( PROT HIS 155 CD2 ) 0.0000 ( PROT HIS 155 NE2 ) 0.0000 ( PROT HIS 155 CE1 ) 0.0000 ( PROT HIS 155 C ) 0.0000 ( PROT HIS 155 O ) 0.0000 ( PROT LEU 156 N ) 0.0000 ( PROT LEU 156 H ) 0.0000 ( PROT LEU 156 CA ) 0.0000 ( PROT LEU 156 CB ) 0.0000 ( PROT LEU 156 CG ) 0.0000 ( PROT LEU 156 CD1 ) 0.0000 ( PROT LEU 156 CD2 ) 0.0000 ( PROT LEU 156 C ) 0.0000 ( PROT LEU 156 O ) 0.0000 ( PROT TYR 157 N ) 0.0000 ( PROT TYR 157 H ) 0.0000 ( PROT TYR 157 CA ) 0.0000 ( PROT TYR 157 CB ) 0.0000 ( PROT TYR 157 CG ) 0.0000 ( PROT TYR 157 CD1 ) 0.0000 ( PROT TYR 157 CE1 ) 0.0000 ( PROT TYR 157 CD2 ) 0.0000 ( PROT TYR 157 CE2 ) 0.0000 ( PROT TYR 157 CZ ) 0.0000 ( PROT TYR 157 OH ) 0.0000 ( PROT TYR 157 HH ) 0.0000 ( PROT TYR 157 C ) 0.0000 ( PROT TYR 157 O ) 0.0000 ( PROT THR 158 N ) 0.0000 ( PROT THR 158 H ) 0.0000 ( PROT THR 158 CA ) 0.0000 ( PROT THR 158 CB ) 0.0000 ( PROT THR 158 OG1 ) 0.0000 ( PROT THR 158 HG1 ) 0.0000 ( PROT THR 158 CG2 ) 0.0000 ( PROT THR 158 C ) 0.0000 ( PROT THR 158 O ) 0.0000 ( PROT LEU 159 N ) 0.0000 ( PROT LEU 159 H ) 0.0000 ( PROT LEU 159 CA ) 0.0000 ( PROT LEU 159 CB ) 0.0000 ( PROT LEU 159 CG ) 0.0000 ( PROT LEU 159 CD1 ) 0.0000 ( PROT LEU 159 CD2 ) 0.0000 ( PROT LEU 159 C ) 0.0000 ( PROT LEU 159 O ) 0.0000 ( PROT ILE 160 N ) 0.0000 ( PROT ILE 160 H ) 0.0000 ( PROT ILE 160 CA ) 0.0000 ( PROT ILE 160 CB ) 0.0000 ( PROT ILE 160 CG2 ) 0.0000 ( PROT ILE 160 CG1 ) 0.0000 ( PROT ILE 160 CD ) 0.0000 ( PROT ILE 160 C ) 0.0000 ( PROT ILE 160 O ) 0.0000 ( PROT VAL 161 N ) 0.0000 ( PROT VAL 161 H ) 0.0000 ( PROT VAL 161 CA ) 0.0000 ( PROT VAL 161 CB ) 0.0000 ( PROT VAL 161 CG1 ) 0.0000 ( PROT VAL 161 CG2 ) 0.0000 ( PROT VAL 161 C ) 0.0000 ( PROT VAL 161 O ) 0.0000 ( PROT ARG 162 N ) 0.0000 ( PROT ARG 162 H ) 0.0000 ( PROT ARG 162 CA ) 0.0000 ( PROT ARG 162 CB ) 0.0000 ( PROT ARG 162 CG ) 0.0000 ( PROT ARG 162 CD ) 0.0000 ( PROT ARG 162 NE ) 0.0000 ( PROT ARG 162 HE ) 0.0000 ( PROT ARG 162 CZ ) 0.0000 ( PROT ARG 162 NH1 ) 0.0000 ( PROT ARG 162 HH11 ) 0.0000 ( PROT ARG 162 HH12 ) 0.0000 ( PROT ARG 162 NH2 ) 0.0000 ( PROT ARG 162 HH21 ) 0.0000 ( PROT ARG 162 HH22 ) 0.0000 ( PROT ARG 162 C ) 0.0000 ( PROT ARG 162 O ) 0.0000 ( PROT PRO 163 N ) 0.0000 ( PROT PRO 163 CD ) 0.0000 ( PROT PRO 163 CA ) 0.0000 ( PROT PRO 163 CB ) 0.0000 ( PROT PRO 163 CG ) 0.0000 ( PROT PRO 163 C ) 0.0000 ( PROT PRO 163 O ) 0.0000 ( PROT ASP 164 N ) 0.0000 ( PROT ASP 164 H ) 0.0000 ( PROT ASP 164 CA ) 0.0000 ( PROT ASP 164 CB ) 0.0000 ( PROT ASP 164 CG ) 0.0000 ( PROT ASP 164 OD1 ) 0.0000 ( PROT ASP 164 OD2 ) 0.0000 ( PROT ASP 164 C ) 0.0000 ( PROT ASP 164 O ) 0.0000 ( PROT ASN 165 N ) 0.0000 ( PROT ASN 165 H ) 0.0000 ( PROT ASN 165 CA ) 0.0000 ( PROT ASN 165 CB ) 0.0000 ( PROT ASN 165 CG ) 0.0000 ( PROT ASN 165 OD1 ) 0.0000 ( PROT ASN 165 ND2 ) 0.0000 ( PROT ASN 165 HD21 ) 0.0000 ( PROT ASN 165 HD22 ) 0.0000 ( PROT ASN 165 C ) 0.0000 ( PROT ASN 165 O ) 0.0000 ( PROT THR 166 N ) 0.0000 ( PROT THR 166 H ) 0.0000 ( PROT THR 166 CA ) 0.0000 ( PROT THR 166 CB ) 0.0000 ( PROT THR 166 OG1 ) 0.0000 ( PROT THR 166 HG1 ) 0.0000 ( PROT THR 166 CG2 ) 0.0000 ( PROT THR 166 C ) 0.0000 ( PROT THR 166 O ) 0.0000 ( PROT TYR 167 N ) 0.0000 ( PROT TYR 167 H ) 0.0000 ( PROT TYR 167 CA ) 0.0000 ( PROT TYR 167 CB ) 0.0000 ( PROT TYR 167 CG ) 0.0000 ( PROT TYR 167 CD1 ) 0.0000 ( PROT TYR 167 CE1 ) 0.0000 ( PROT TYR 167 CD2 ) 0.0000 ( PROT TYR 167 CE2 ) 0.0000 ( PROT TYR 167 CZ ) 0.0000 ( PROT TYR 167 OH ) 0.0000 ( PROT TYR 167 HH ) 0.0000 ( PROT TYR 167 C ) 0.0000 ( PROT TYR 167 O ) 0.0000 ( PROT GLU 168 N ) 0.0000 ( PROT GLU 168 H ) 0.0000 ( PROT GLU 168 CA ) 0.0000 ( PROT GLU 168 CB ) 0.0000 ( PROT GLU 168 CG ) 0.0000 ( PROT GLU 168 CD ) 0.0000 ( PROT GLU 168 OE1 ) 0.0000 ( PROT GLU 168 OE2 ) 0.0000 ( PROT GLU 168 C ) 0.0000 ( PROT GLU 168 O ) 0.0000 ( PROT VAL 169 N ) 0.0000 ( PROT VAL 169 H ) 0.0000 ( PROT VAL 169 CA ) 0.0000 ( PROT VAL 169 CB ) 0.0000 ( PROT VAL 169 CG1 ) 0.0000 ( PROT VAL 169 CG2 ) 0.0000 ( PROT VAL 169 C ) 0.0000 ( PROT VAL 169 O ) 0.0000 ( PROT LYS 170 N ) 0.0000 ( PROT LYS 170 H ) 0.0000 ( PROT LYS 170 CA ) 0.0000 ( PROT LYS 170 CB ) 0.0000 ( PROT LYS 170 CG ) 0.0000 ( PROT LYS 170 CD ) 0.0000 ( PROT LYS 170 CE ) 0.0000 ( PROT LYS 170 NZ ) 0.0000 ( PROT LYS 170 HZ1 ) 0.0000 ( PROT LYS 170 HZ2 ) 0.0000 ( PROT LYS 170 HZ3 ) 0.0000 ( PROT LYS 170 C ) 0.0000 ( PROT LYS 170 O ) 0.0000 ( PROT ILE 171 N ) 0.0000 ( PROT ILE 171 H ) 0.0000 ( PROT ILE 171 CA ) 0.0000 ( PROT ILE 171 CB ) 0.0000 ( PROT ILE 171 CG2 ) 0.0000 ( PROT ILE 171 CG1 ) 0.0000 ( PROT ILE 171 CD ) 0.0000 ( PROT ILE 171 C ) 0.0000 ( PROT ILE 171 O ) 0.0000 ( PROT ASP 172 N ) 0.0000 ( PROT ASP 172 H ) 0.0000 ( PROT ASP 172 CA ) 0.0000 ( PROT ASP 172 CB ) 0.0000 ( PROT ASP 172 CG ) 0.0000 ( PROT ASP 172 OD1 ) 0.0000 ( PROT ASP 172 OD2 ) 0.0000 ( PROT ASP 172 C ) 0.0000 ( PROT ASP 172 O ) 0.0000 ( PROT ASN 173 N ) 0.0000 ( PROT ASN 173 H ) 0.0000 ( PROT ASN 173 CA ) 0.0000 ( PROT ASN 173 CB ) 0.0000 ( PROT ASN 173 CG ) 0.0000 ( PROT ASN 173 OD1 ) 0.0000 ( PROT ASN 173 ND2 ) 0.0000 ( PROT ASN 173 HD21 ) 0.0000 ( PROT ASN 173 HD22 ) 0.0000 ( PROT ASN 173 C ) 0.0000 ( PROT ASN 173 O ) 0.0000 ( PROT SER 174 N ) 0.0000 ( PROT SER 174 H ) 0.0000 ( PROT SER 174 CA ) 0.0000 ( PROT SER 174 CB ) 0.0000 ( PROT SER 174 OG ) 0.0000 ( PROT SER 174 HG ) 0.0000 ( PROT SER 174 C ) 0.0000 ( PROT SER 174 O ) 0.0000 ( PROT GLN 175 N ) 0.0000 ( PROT GLN 175 H ) 0.0000 ( PROT GLN 175 CA ) 0.0000 ( PROT GLN 175 CB ) 0.0000 ( PROT GLN 175 CG ) 0.0000 ( PROT GLN 175 CD ) 0.0000 ( PROT GLN 175 OE1 ) 0.0000 ( PROT GLN 175 NE2 ) 0.0000 ( PROT GLN 175 HE21 ) 0.0000 ( PROT GLN 175 HE22 ) 0.0000 ( PROT GLN 175 C ) 0.0000 ( PROT GLN 175 O ) 0.0000 ( PROT VAL 176 N ) 0.0000 ( PROT VAL 176 H ) 0.0000 ( PROT VAL 176 CA ) 0.0000 ( PROT VAL 176 CB ) 0.0000 ( PROT VAL 176 CG1 ) 0.0000 ( PROT VAL 176 CG2 ) 0.0000 ( PROT VAL 176 C ) 0.0000 ( PROT VAL 176 O ) 0.0000 ( PROT GLU 177 N ) 0.0000 ( PROT GLU 177 H ) 0.0000 ( PROT GLU 177 CA ) 0.0000 ( PROT GLU 177 CB ) 0.0000 ( PROT GLU 177 CG ) 0.0000 ( PROT GLU 177 CD ) 0.0000 ( PROT GLU 177 OE1 ) 0.0000 ( PROT GLU 177 OE2 ) 0.0000 ( PROT GLU 177 C ) 0.0000 ( PROT GLU 177 O ) 0.0000 ( PROT SER 178 N ) 0.0000 ( PROT SER 178 H ) 0.0000 ( PROT SER 178 CA ) 0.0000 ( PROT SER 178 CB ) 0.0000 ( PROT SER 178 OG ) 0.0000 ( PROT SER 178 HG ) 0.0000 ( PROT SER 178 C ) 0.0000 ( PROT SER 178 O ) 0.0000 ( PROT GLY 179 N ) 0.0000 ( PROT GLY 179 H ) 0.0000 ( PROT GLY 179 CA ) 0.0000 ( PROT GLY 179 C ) 0.0000 ( PROT GLY 179 O ) 0.0000 ( PROT SER 180 N ) 0.0000 ( PROT SER 180 H ) 0.0000 ( PROT SER 180 CA ) 0.0000 ( PROT SER 180 CB ) 0.0000 ( PROT SER 180 OG ) 0.0000 ( PROT SER 180 HG ) 0.0000 ( PROT SER 180 C ) 0.0000 ( PROT SER 180 O ) 0.0000 ( PROT LEU 181 N ) 0.0000 ( PROT LEU 181 H ) 0.0000 ( PROT LEU 181 CA ) 0.0000 ( PROT LEU 181 CB ) 0.0000 ( PROT LEU 181 CG ) 0.0000 ( PROT LEU 181 CD1 ) 0.0000 ( PROT LEU 181 CD2 ) 0.0000 ( PROT LEU 181 C ) 0.0000 ( PROT LEU 181 O ) 0.0000 ( PROT GLU 182 N ) 0.0000 ( PROT GLU 182 H ) 0.0000 ( PROT GLU 182 CA ) 0.0000 ( PROT GLU 182 CB ) 0.0000 ( PROT GLU 182 CG ) 0.0000 ( PROT GLU 182 CD ) 0.0000 ( PROT GLU 182 OE1 ) 0.0000 ( PROT GLU 182 OE2 ) 0.0000 ( PROT GLU 182 C ) 0.0000 ( PROT GLU 182 O ) 0.0000 ( PROT ASP 183 N ) 0.0000 ( PROT ASP 183 H ) 0.0000 ( PROT ASP 183 CA ) 0.0000 ( PROT ASP 183 CB ) 0.0000 ( PROT ASP 183 CG ) 0.0000 ( PROT ASP 183 OD1 ) 0.0000 ( PROT ASP 183 OD2 ) 0.0000 ( PROT ASP 183 C ) 0.0000 ( PROT ASP 183 O ) 0.0000 ( PROT ASP 184 N ) 0.0000 ( PROT ASP 184 H ) 0.0000 ( PROT ASP 184 CA ) 0.0000 ( PROT ASP 184 CB ) 0.0000 ( PROT ASP 184 CG ) 0.0000 ( PROT ASP 184 OD1 ) 0.0000 ( PROT ASP 184 OD2 ) 0.0000 ( PROT ASP 184 C ) 0.0000 ( PROT ASP 184 O ) 0.0000 ( PROT TRP 185 N ) 0.0000 ( PROT TRP 185 H ) 0.0000 ( PROT TRP 185 CA ) 0.0000 ( PROT TRP 185 CB ) 0.0000 ( PROT TRP 185 CG ) 0.0000 ( PROT TRP 185 CD2 ) 0.0000 ( PROT TRP 185 CE2 ) 0.0000 ( PROT TRP 185 CE3 ) 0.0000 ( PROT TRP 185 CD1 ) 0.0000 ( PROT TRP 185 NE1 ) 0.0000 ( PROT TRP 185 HE1 ) 0.0000 ( PROT TRP 185 CZ2 ) 0.0000 ( PROT TRP 185 CZ3 ) 0.0000 ( PROT TRP 185 CH2 ) 0.0000 ( PROT TRP 185 C ) 0.0000 ( PROT TRP 185 O ) 0.0000 ( PROT ASP 186 N ) 0.0000 ( PROT ASP 186 H ) 0.0000 ( PROT ASP 186 CA ) 0.0000 ( PROT ASP 186 CB ) 0.0000 ( PROT ASP 186 CG ) 0.0000 ( PROT ASP 186 OD1 ) 0.0000 ( PROT ASP 186 OD2 ) 0.0000 ( PROT ASP 186 C ) 0.0000 ( PROT ASP 186 O ) 0.0000 ( PROT PHE 187 N ) 0.0000 ( PROT PHE 187 H ) 0.0000 ( PROT PHE 187 CA ) 0.0000 ( PROT PHE 187 CB ) 0.0000 ( PROT PHE 187 CG ) 0.0000 ( PROT PHE 187 CD1 ) 0.0000 ( PROT PHE 187 CD2 ) 0.0000 ( PROT PHE 187 CE1 ) 0.0000 ( PROT PHE 187 CE2 ) 0.0000 ( PROT PHE 187 CZ ) 0.0000 ( PROT PHE 187 C ) 0.0000 ( PROT PHE 187 O ) 0.0000 ( PROT PRO 188 N ) 0.0000 ( PROT PRO 188 CD ) 0.0000 ( PROT PRO 188 CA ) 0.0000 ( PROT PRO 188 CB ) 0.0000 ( PROT PRO 188 CG ) 0.0000 ( PROT PRO 188 C ) 0.0000 ( PROT PRO 188 O ) 0.0000 ( PROT SER 189 N ) 0.0000 ( PROT SER 189 H ) 0.0000 ( PROT SER 189 CA ) 0.0000 ( PROT SER 189 CB ) 0.0000 ( PROT SER 189 OG ) 0.0000 ( PROT SER 189 HG ) 0.0000 ( PROT SER 189 C ) 0.0000 ( PROT SER 189 O ) 0.0000 ( PROT ILE 190 N ) 0.0000 ( PROT ILE 190 H ) 0.0000 ( PROT ILE 190 CA ) 0.0000 ( PROT ILE 190 CB ) 0.0000 ( PROT ILE 190 CG2 ) 0.0000 ( PROT ILE 190 CG1 ) 0.0000 ( PROT ILE 190 CD ) 0.0000 ( PROT ILE 190 C ) 0.0000 ( PROT ILE 190 O ) 0.0000 ( PROT TYR 191 N ) 0.0000 ( PROT TYR 191 H ) 0.0000 ( PROT TYR 191 CA ) 0.0000 ( PROT TYR 191 CB ) 0.0000 ( PROT TYR 191 CG ) 0.0000 ( PROT TYR 191 CD1 ) 0.0000 ( PROT TYR 191 CE1 ) 0.0000 ( PROT TYR 191 CD2 ) 0.0000 ( PROT TYR 191 CE2 ) 0.0000 ( PROT TYR 191 CZ ) 0.0000 ( PROT TYR 191 OH ) 0.0000 ( PROT TYR 191 HH ) 0.0000 ( PROT TYR 191 C ) 0.0000 ( PROT TYR 191 O ) 0.0000 ( PROT ALA 192 N ) 0.0000 ( PROT ALA 192 H ) 0.0000 ( PROT ALA 192 CA ) 0.0000 ( PROT ALA 192 CB ) 0.0000 ( PROT ALA 192 C ) 0.0000 ( PROT ALA 192 O ) 0.0000 ( PROT TYR 193 N ) 0.0000 ( PROT TYR 193 H ) 0.0000 ( PROT TYR 193 CA ) 0.0000 ( PROT TYR 193 CB ) 0.0000 ( PROT TYR 193 CG ) 0.0000 ( PROT TYR 193 CD1 ) 0.0000 ( PROT TYR 193 CE1 ) 0.0000 ( PROT TYR 193 CD2 ) 0.0000 ( PROT TYR 193 CE2 ) 0.0000 ( PROT TYR 193 CZ ) 0.0000 ( PROT TYR 193 OH ) 0.0000 ( PROT TYR 193 HH ) 0.0000 ( PROT TYR 193 C ) 0.0000 ( PROT TYR 193 O ) 0.0000 ( PROT ASP 194 N ) 0.0000 ( PROT ASP 194 H ) 0.0000 ( PROT ASP 194 CA ) 0.0000 ( PROT ASP 194 CB ) 0.0000 ( PROT ASP 194 CG ) 0.0000 ( PROT ASP 194 OD1 ) 0.0000 ( PROT ASP 194 OD2 ) 0.0000 ( PROT ASP 194 C ) 0.0000 ( PROT ASP 194 O ) 0.0000 ( PROT ASN 195 N ) 0.0000 ( PROT ASN 195 H ) 0.0000 ( PROT ASN 195 CA ) 0.0000 ( PROT ASN 195 CB ) 0.0000 ( PROT ASN 195 CG ) 0.0000 ( PROT ASN 195 OD1 ) 0.0000 ( PROT ASN 195 ND2 ) 0.0000 ( PROT ASN 195 HD21 ) 0.0000 ( PROT ASN 195 HD22 ) 0.0000 ( PROT ASN 195 C ) 0.0000 ( PROT ASN 195 O ) 0.0000 ( PROT PHE 196 N ) 0.0000 ( PROT PHE 196 H ) 0.0000 ( PROT PHE 196 CA ) 0.0000 ( PROT PHE 196 CB ) 0.0000 ( PROT PHE 196 CG ) 0.0000 ( PROT PHE 196 CD1 ) 0.0000 ( PROT PHE 196 CD2 ) 0.0000 ( PROT PHE 196 CE1 ) 0.0000 ( PROT PHE 196 CE2 ) 0.0000 ( PROT PHE 196 CZ ) 0.0000 ( PROT PHE 196 C ) 0.0000 ( PROT PHE 196 O ) 0.0000 ( PROT GLY 197 N ) 0.0000 ( PROT GLY 197 H ) 0.0000 ( PROT GLY 197 CA ) 0.0000 ( PROT GLY 197 C ) 0.0000 ( PROT GLY 197 O ) 0.0000 ( PROT VAL 198 N ) 0.0000 ( PROT VAL 198 H ) 0.0000 ( PROT VAL 198 CA ) 0.0000 ( PROT VAL 198 CB ) 0.0000 ( PROT VAL 198 CG1 ) 0.0000 ( PROT VAL 198 CG2 ) 0.0000 ( PROT VAL 198 C ) 0.0000 ( PROT VAL 198 O ) 0.0000 ( PROT LEU 199 N ) 0.0000 ( PROT LEU 199 H ) 0.0000 ( PROT LEU 199 CA ) 0.0000 ( PROT LEU 199 CB ) 0.0000 ( PROT LEU 199 CG ) 0.0000 ( PROT LEU 199 CD1 ) 0.0000 ( PROT LEU 199 CD2 ) 0.0000 ( PROT LEU 199 C ) 0.0000 ( PROT LEU 199 O ) 0.0000 ( PROT GLY 200 N ) 0.0000 ( PROT GLY 200 H ) 0.0000 ( PROT GLY 200 CA ) 0.0000 ( PROT GLY 200 C ) 0.0000 ( PROT GLY 200 O ) 0.0000 ( PROT LEU 201 N ) 0.0000 ( PROT LEU 201 H ) 0.0000 ( PROT LEU 201 CA ) 0.0000 ( PROT LEU 201 CB ) 0.0000 ( PROT LEU 201 CG ) 0.0000 ( PROT LEU 201 CD1 ) 0.0000 ( PROT LEU 201 CD2 ) 0.0000 ( PROT LEU 201 C ) 0.0000 ( PROT LEU 201 O ) 0.0000 ( PROT ASP 202 N ) 0.0000 ( PROT ASP 202 H ) 0.0000 ( PROT ASP 202 CA ) 0.0000 ( PROT ASP 202 CB ) 0.0000 ( PROT ASP 202 CG ) 0.0000 ( PROT ASP 202 OD1 ) 0.0000 ( PROT ASP 202 OD2 ) 0.0000 ( PROT ASP 202 C ) 0.0000 ( PROT ASP 202 O ) 0.0000 ( PROT LEU 203 N ) 0.0000 ( PROT LEU 203 H ) 0.0000 ( PROT LEU 203 CA ) 0.0000 ( PROT LEU 203 CB ) 0.0000 ( PROT LEU 203 CG ) 0.0000 ( PROT LEU 203 CD1 ) 0.0000 ( PROT LEU 203 CD2 ) 0.0000 ( PROT LEU 203 C ) 0.0000 ( PROT LEU 203 O ) 0.0000 ( PROT TRP 204 N ) 0.0000 ( PROT TRP 204 H ) 0.0000 ( PROT TRP 204 CA ) 0.0000 ( PROT TRP 204 CB ) 0.0000 ( PROT TRP 204 CG ) 0.0000 ( PROT TRP 204 CD2 ) 0.0000 ( PROT TRP 204 CE2 ) 0.0000 ( PROT TRP 204 CE3 ) 0.0000 ( PROT TRP 204 CD1 ) 0.0000 ( PROT TRP 204 NE1 ) 0.0000 ( PROT TRP 204 HE1 ) 0.0000 ( PROT TRP 204 CZ2 ) 0.0000 ( PROT TRP 204 CZ3 ) 0.0000 ( PROT TRP 204 CH2 ) 0.0000 ( PROT TRP 204 C ) 0.0000 ( PROT TRP 204 O ) 0.0000 ( PROT GLN 205 N ) 0.0000 ( PROT GLN 205 H ) 0.0000 ( PROT GLN 205 CA ) 0.0000 ( PROT GLN 205 CB ) 0.0000 ( PROT GLN 205 CG ) 0.0000 ( PROT GLN 205 CD ) 0.0000 ( PROT GLN 205 OE1 ) 0.0000 ( PROT GLN 205 NE2 ) 0.0000 ( PROT GLN 205 HE21 ) 0.0000 ( PROT GLN 205 HE22 ) 0.0000 ( PROT GLN 205 C ) 0.0000 ( PROT GLN 205 O ) 0.0000 ( PROT VAL 206 N ) 0.0000 ( PROT VAL 206 H ) 0.0000 ( PROT VAL 206 CA ) 0.0000 ( PROT VAL 206 CB ) 0.0000 ( PROT VAL 206 CG1 ) 0.0000 ( PROT VAL 206 CG2 ) 0.0000 ( PROT VAL 206 C ) 0.0000 ( PROT VAL 206 O ) 0.0000 ( PROT LYS 207 N ) 0.0000 ( PROT LYS 207 H ) 0.0000 ( PROT LYS 207 CA ) 0.0000 ( PROT LYS 207 CB ) 0.0000 ( PROT LYS 207 CG ) 0.0000 ( PROT LYS 207 CD ) 0.0000 ( PROT LYS 207 CE ) 0.0000 ( PROT LYS 207 NZ ) 0.0000 ( PROT LYS 207 HZ1 ) 0.0000 ( PROT LYS 207 HZ2 ) 0.0000 ( PROT LYS 207 HZ3 ) 0.0000 ( PROT LYS 207 C ) 0.0000 ( PROT LYS 207 O ) 0.0000 ( PROT SER 208 N ) 0.0000 ( PROT SER 208 H ) 0.0000 ( PROT SER 208 CA ) 0.0000 ( PROT SER 208 CB ) 0.0000 ( PROT SER 208 OG ) 0.0000 ( PROT SER 208 HG ) 0.0000 ( PROT SER 208 C ) 0.0000 ( PROT SER 208 O ) 0.0000 ( PROT GLY 209 N ) 0.0000 ( PROT GLY 209 H ) 0.0000 ( PROT GLY 209 CA ) 0.0000 ( PROT GLY 209 C ) 0.0000 ( PROT GLY 209 O ) 0.0000 ( PROT THR 210 N ) 0.0000 ( PROT THR 210 H ) 0.0000 ( PROT THR 210 CA ) 0.0000 ( PROT THR 210 CB ) 0.0000 ( PROT THR 210 OG1 ) 0.0000 ( PROT THR 210 HG1 ) 0.0000 ( PROT THR 210 CG2 ) 0.0000 ( PROT THR 210 C ) 0.0000 ( PROT THR 210 O ) 0.0000 ( PROT ILE 211 N ) 0.0000 ( PROT ILE 211 H ) 0.0000 ( PROT ILE 211 CA ) 0.0000 ( PROT ILE 211 CB ) 0.0000 ( PROT ILE 211 CG2 ) 0.0000 ( PROT ILE 211 CG1 ) 0.0000 ( PROT ILE 211 CD ) 0.0000 ( PROT ILE 211 C ) 0.0000 ( PROT ILE 211 O ) 0.0000 ( PROT PHE 212 N ) 0.0000 ( PROT PHE 212 H ) 0.0000 ( PROT PHE 212 CA ) 0.0000 ( PROT PHE 212 CB ) 0.0000 ( PROT PHE 212 CG ) 0.0000 ( PROT PHE 212 CD1 ) 0.0000 ( PROT PHE 212 CD2 ) 0.0000 ( PROT PHE 212 CE1 ) 0.0000 ( PROT PHE 212 CE2 ) 0.0000 ( PROT PHE 212 CZ ) 0.0000 ( PROT PHE 212 C ) 0.0000 ( PROT PHE 212 O ) 0.0000 ( PROT ASP 213 N ) 0.0000 ( PROT ASP 213 H ) 0.0000 ( PROT ASP 213 CA ) 0.0000 ( PROT ASP 213 CB ) 0.0000 ( PROT ASP 213 CG ) 0.0000 ( PROT ASP 213 OD1 ) 0.0000 ( PROT ASP 213 OD2 ) 0.0000 ( PROT ASP 213 C ) 0.0000 ( PROT ASP 213 O ) 0.0000 ( PROT ASN 214 N ) 0.0000 ( PROT ASN 214 H ) 0.0000 ( PROT ASN 214 CA ) 0.0000 ( PROT ASN 214 CB ) 0.0000 ( PROT ASN 214 CG ) 0.0000 ( PROT ASN 214 OD1 ) 0.0000 ( PROT ASN 214 ND2 ) 0.0000 ( PROT ASN 214 HD21 ) 0.0000 ( PROT ASN 214 HD22 ) 0.0000 ( PROT ASN 214 C ) 0.0000 ( PROT ASN 214 O ) 0.0000 ( PROT PHE 215 N ) 0.0000 ( PROT PHE 215 H ) 0.0000 ( PROT PHE 215 CA ) 0.0000 ( PROT PHE 215 CB ) 0.0000 ( PROT PHE 215 CG ) 0.0000 ( PROT PHE 215 CD1 ) 0.0000 ( PROT PHE 215 CD2 ) 0.0000 ( PROT PHE 215 CE1 ) 0.0000 ( PROT PHE 215 CE2 ) 0.0000 ( PROT PHE 215 CZ ) 0.0000 ( PROT PHE 215 C ) 0.0000 ( PROT PHE 215 O ) 0.0000 ( PROT LEU 216 N ) 0.0000 ( PROT LEU 216 H ) 0.0000 ( PROT LEU 216 CA ) 0.0000 ( PROT LEU 216 CB ) 0.0000 ( PROT LEU 216 CG ) 0.0000 ( PROT LEU 216 CD1 ) 0.0000 ( PROT LEU 216 CD2 ) 0.0000 ( PROT LEU 216 C ) 0.0000 ( PROT LEU 216 O ) 0.0000 ( PROT ILE 217 N ) 0.0000 ( PROT ILE 217 H ) 0.0000 ( PROT ILE 217 CA ) 0.0000 ( PROT ILE 217 CB ) 0.0000 ( PROT ILE 217 CG2 ) 0.0000 ( PROT ILE 217 CG1 ) 0.0000 ( PROT ILE 217 CD ) 0.0000 ( PROT ILE 217 C ) 0.0000 ( PROT ILE 217 O ) 0.0000 ( PROT THR 218 N ) 0.0000 ( PROT THR 218 H ) 0.0000 ( PROT THR 218 CA ) 0.0000 ( PROT THR 218 CB ) 0.0000 ( PROT THR 218 OG1 ) 0.0000 ( PROT THR 218 HG1 ) 0.0000 ( PROT THR 218 CG2 ) 0.0000 ( PROT THR 218 C ) 0.0000 ( PROT THR 218 O ) 0.0000 ( PROT ASN 219 N ) 0.0000 ( PROT ASN 219 H ) 0.0000 ( PROT ASN 219 CA ) 0.0000 ( PROT ASN 219 CB ) 0.0000 ( PROT ASN 219 CG ) 0.0000 ( PROT ASN 219 OD1 ) 0.0000 ( PROT ASN 219 ND2 ) 0.0000 ( PROT ASN 219 HD21 ) 0.0000 ( PROT ASN 219 HD22 ) 0.0000 ( PROT ASN 219 C ) 0.0000 ( PROT ASN 219 O ) 0.0000 ( PROT ASP 220 N ) 0.0000 ( PROT ASP 220 H ) 0.0000 ( PROT ASP 220 CA ) 0.0000 ( PROT ASP 220 CB ) 0.0000 ( PROT ASP 220 CG ) 0.0000 ( PROT ASP 220 OD1 ) 0.0000 ( PROT ASP 220 OD2 ) 0.0000 ( PROT ASP 220 C ) 0.0000 ( PROT ASP 220 O ) 0.0000 ( PROT GLU 221 N ) 0.0000 ( PROT GLU 221 H ) 0.0000 ( PROT GLU 221 CA ) 0.0000 ( PROT GLU 221 CB ) 0.0000 ( PROT GLU 221 CG ) 0.0000 ( PROT GLU 221 CD ) 0.0000 ( PROT GLU 221 OE1 ) 0.0000 ( PROT GLU 221 OE2 ) 0.0000 ( PROT GLU 221 C ) 0.0000 ( PROT GLU 221 O ) 0.0000 ( PROT ALA 222 N ) 0.0000 ( PROT ALA 222 H ) 0.0000 ( PROT ALA 222 CA ) 0.0000 ( PROT ALA 222 CB ) 0.0000 ( PROT ALA 222 C ) 0.0000 ( PROT ALA 222 O ) 0.0000 ( PROT TYR 223 N ) 0.0000 ( PROT TYR 223 H ) 0.0000 ( PROT TYR 223 CA ) 0.0000 ( PROT TYR 223 CB ) 0.0000 ( PROT TYR 223 CG ) 0.0000 ( PROT TYR 223 CD1 ) 0.0000 ( PROT TYR 223 CE1 ) 0.0000 ( PROT TYR 223 CD2 ) 0.0000 ( PROT TYR 223 CE2 ) 0.0000 ( PROT TYR 223 CZ ) 0.0000 ( PROT TYR 223 OH ) 0.0000 ( PROT TYR 223 HH ) 0.0000 ( PROT TYR 223 C ) 0.0000 ( PROT TYR 223 O ) 0.0000 ( PROT ALA 224 N ) 0.0000 ( PROT ALA 224 H ) 0.0000 ( PROT ALA 224 CA ) 0.0000 ( PROT ALA 224 CB ) 0.0000 ( PROT ALA 224 C ) 0.0000 ( PROT ALA 224 O ) 0.0000 ( PROT GLU 225 N ) 0.0000 ( PROT GLU 225 H ) 0.0000 ( PROT GLU 225 CA ) 0.0000 ( PROT GLU 225 CB ) 0.0000 ( PROT GLU 225 CG ) 0.0000 ( PROT GLU 225 CD ) 0.0000 ( PROT GLU 225 OE1 ) 0.0000 ( PROT GLU 225 OE2 ) 0.0000 ( PROT GLU 225 C ) 0.0000 ( PROT GLU 225 O ) 0.0000 ( PROT GLU 226 N ) 0.0000 ( PROT GLU 226 H ) 0.0000 ( PROT GLU 226 CA ) 0.0000 ( PROT GLU 226 CB ) 0.0000 ( PROT GLU 226 CG ) 0.0000 ( PROT GLU 226 CD ) 0.0000 ( PROT GLU 226 OE1 ) 0.0000 ( PROT GLU 226 OE2 ) 0.0000 ( PROT GLU 226 C ) 0.0000 ( PROT GLU 226 O ) 0.0000 ( PROT PHE 227 N ) 0.0000 ( PROT PHE 227 H ) 0.0000 ( PROT PHE 227 CA ) 0.0000 ( PROT PHE 227 CB ) 0.0000 ( PROT PHE 227 CG ) 0.0000 ( PROT PHE 227 CD1 ) 0.0000 ( PROT PHE 227 CD2 ) 0.0000 ( PROT PHE 227 CE1 ) 0.0000 ( PROT PHE 227 CE2 ) 0.0000 ( PROT PHE 227 CZ ) 0.0000 ( PROT PHE 227 C ) 0.0000 ( PROT PHE 227 O ) 0.0000 ( PROT GLY 228 N ) 0.0000 ( PROT GLY 228 H ) 0.0000 ( PROT GLY 228 CA ) 0.0000 ( PROT GLY 228 C ) 0.0000 ( PROT GLY 228 O ) 0.0000 ( PROT ASN 229 N ) 0.0000 ( PROT ASN 229 H ) 0.0000 ( PROT ASN 229 CA ) 0.0000 ( PROT ASN 229 CB ) 0.0000 ( PROT ASN 229 CG ) 0.0000 ( PROT ASN 229 OD1 ) 0.0000 ( PROT ASN 229 ND2 ) 0.0000 ( PROT ASN 229 HD21 ) 0.0000 ( PROT ASN 229 HD22 ) 0.0000 ( PROT ASN 229 C ) 0.0000 ( PROT ASN 229 O ) 0.0000 ( PROT GLU 230 N ) 0.0000 ( PROT GLU 230 H ) 0.0000 ( PROT GLU 230 CA ) 0.0000 ( PROT GLU 230 CB ) 0.0000 ( PROT GLU 230 CG ) 0.0000 ( PROT GLU 230 CD ) 0.0000 ( PROT GLU 230 OE1 ) 0.0000 ( PROT GLU 230 OE2 ) 0.0000 ( PROT GLU 230 C ) 0.0000 ( PROT GLU 230 O ) 0.0000 ( PROT THR 231 N ) 0.0000 ( PROT THR 231 H ) 0.0000 ( PROT THR 231 CA ) 0.0000 ( PROT THR 231 CB ) 0.0000 ( PROT THR 231 OG1 ) 0.0000 ( PROT THR 231 HG1 ) 0.0000 ( PROT THR 231 CG2 ) 0.0000 ( PROT THR 231 C ) 0.0000 ( PROT THR 231 O ) 0.0000 ( PROT TRP 232 N ) 0.0000 ( PROT TRP 232 H ) 0.0000 ( PROT TRP 232 CA ) 0.0000 ( PROT TRP 232 CB ) 0.0000 ( PROT TRP 232 CG ) 0.0000 ( PROT TRP 232 CD2 ) 0.0000 ( PROT TRP 232 CE2 ) 0.0000 ( PROT TRP 232 CE3 ) 0.0000 ( PROT TRP 232 CD1 ) 0.0000 ( PROT TRP 232 NE1 ) 0.0000 ( PROT TRP 232 HE1 ) 0.0000 ( PROT TRP 232 CZ2 ) 0.0000 ( PROT TRP 232 CZ3 ) 0.0000 ( PROT TRP 232 CH2 ) 0.0000 ( PROT TRP 232 C ) 0.0000 ( PROT TRP 232 O ) 0.0000 ( PROT GLY 233 N ) 0.0000 ( PROT GLY 233 H ) 0.0000 ( PROT GLY 233 CA ) 0.0000 ( PROT GLY 233 C ) 0.0000 ( PROT GLY 233 O ) 0.0000 ( PROT VAL 234 N ) 0.0000 ( PROT VAL 234 H ) 0.0000 ( PROT VAL 234 CA ) 0.0000 ( PROT VAL 234 CB ) 0.0000 ( PROT VAL 234 CG1 ) 0.0000 ( PROT VAL 234 CG2 ) 0.0000 ( PROT VAL 234 C ) 0.0000 ( PROT VAL 234 O ) 0.0000 ( PROT THR 235 N ) 0.0000 ( PROT THR 235 H ) 0.0000 ( PROT THR 235 CA ) 0.0000 ( PROT THR 235 CB ) 0.0000 ( PROT THR 235 OG1 ) 0.0000 ( PROT THR 235 HG1 ) 0.0000 ( PROT THR 235 CG2 ) 0.0000 ( PROT THR 235 C ) 0.0000 ( PROT THR 235 O ) 0.0000 ( PROT LYS 236 N ) 0.0000 ( PROT LYS 236 H ) 0.0000 ( PROT LYS 236 CA ) 0.0000 ( PROT LYS 236 CB ) 0.0000 ( PROT LYS 236 CG ) 0.0000 ( PROT LYS 236 CD ) 0.0000 ( PROT LYS 236 CE ) 0.0000 ( PROT LYS 236 NZ ) 0.0000 ( PROT LYS 236 HZ1 ) 0.0000 ( PROT LYS 236 HZ2 ) 0.0000 ( PROT LYS 236 HZ3 ) 0.0000 ( PROT LYS 236 C ) 0.0000 ( PROT LYS 236 O ) 0.0000 ( PROT ALA 237 N ) 0.0000 ( PROT ALA 237 H ) 0.0000 ( PROT ALA 237 CA ) 0.0000 ( PROT ALA 237 CB ) 0.0000 ( PROT ALA 237 C ) 0.0000 ( PROT ALA 237 O ) 0.0000 ( PROT ALA 238 N ) 0.0000 ( PROT ALA 238 H ) 0.0000 ( PROT ALA 238 CA ) 0.0000 ( PROT ALA 238 CB ) 0.0000 ( PROT ALA 238 C ) 0.0000 ( PROT ALA 238 O ) 0.0000 ( PROT GLU 239 N ) 0.0000 ( PROT GLU 239 H ) 0.0000 ( PROT GLU 239 CA ) 0.0000 ( PROT GLU 239 CB ) 0.0000 ( PROT GLU 239 CG ) 0.0000 ( PROT GLU 239 CD ) 0.0000 ( PROT GLU 239 OE1 ) 0.0000 ( PROT GLU 239 OE2 ) 0.0000 ( PROT GLU 239 C ) 0.0000 ( PROT GLU 239 O ) 0.0000 ( PROT LYS 240 N ) 0.0000 ( PROT LYS 240 H ) 0.0000 ( PROT LYS 240 CA ) 0.0000 ( PROT LYS 240 CB ) 0.0000 ( PROT LYS 240 CG ) 0.0000 ( PROT LYS 240 CD ) 0.0000 ( PROT LYS 240 CE ) 0.0000 ( PROT LYS 240 NZ ) 0.0000 ( PROT LYS 240 HZ1 ) 0.0000 ( PROT LYS 240 HZ2 ) 0.0000 ( PROT LYS 240 HZ3 ) 0.0000 ( PROT LYS 240 C ) 0.0000 ( PROT LYS 240 O ) 0.0000 ( PROT GLN 241 N ) 0.0000 ( PROT GLN 241 H ) 0.0000 ( PROT GLN 241 CA ) 0.0000 ( PROT GLN 241 CB ) 0.0000 ( PROT GLN 241 CG ) 0.0000 ( PROT GLN 241 CD ) 0.0000 ( PROT GLN 241 OE1 ) 0.0000 ( PROT GLN 241 NE2 ) 0.0000 ( PROT GLN 241 HE21 ) 0.0000 ( PROT GLN 241 HE22 ) 0.0000 ( PROT GLN 241 C ) 0.0000 ( PROT GLN 241 O ) 0.0000 ( PROT MET 242 N ) 0.0000 ( PROT MET 242 H ) 0.0000 ( PROT MET 242 CA ) 0.0000 ( PROT MET 242 CB ) 0.0000 ( PROT MET 242 CG ) 0.0000 ( PROT MET 242 SD ) 0.0000 ( PROT MET 242 CE ) 0.0000 ( PROT MET 242 C ) 0.0000 ( PROT MET 242 O ) 0.0000 ( PROT LYS 243 N ) 0.0000 ( PROT LYS 243 H ) 0.0000 ( PROT LYS 243 CA ) 0.0000 ( PROT LYS 243 CB ) 0.0000 ( PROT LYS 243 CG ) 0.0000 ( PROT LYS 243 CD ) 0.0000 ( PROT LYS 243 CE ) 0.0000 ( PROT LYS 243 NZ ) 0.0000 ( PROT LYS 243 HZ1 ) 0.0000 ( PROT LYS 243 HZ2 ) 0.0000 ( PROT LYS 243 HZ3 ) 0.0000 ( PROT LYS 243 C ) 0.0000 ( PROT LYS 243 O ) 0.0000 ( PROT ASP 244 N ) 0.0000 ( PROT ASP 244 H ) 0.0000 ( PROT ASP 244 CA ) 0.0000 ( PROT ASP 244 CB ) 0.0000 ( PROT ASP 244 CG ) 0.0000 ( PROT ASP 244 OD1 ) 0.0000 ( PROT ASP 244 OD2 ) 0.0000 ( PROT ASP 244 C ) 0.0000 ( PROT ASP 244 O ) 0.0000 ( PROT LYS 245 N ) 0.0000 ( PROT LYS 245 H ) 0.0000 ( PROT LYS 245 CA ) 0.0000 ( PROT LYS 245 CB ) 0.0000 ( PROT LYS 245 CG ) 0.0000 ( PROT LYS 245 CD ) 0.0000 ( PROT LYS 245 CE ) 0.0000 ( PROT LYS 245 NZ ) 0.0000 ( PROT LYS 245 HZ1 ) 0.0000 ( PROT LYS 245 HZ2 ) 0.0000 ( PROT LYS 245 HZ3 ) 0.0000 ( PROT LYS 245 C ) 0.0000 ( PROT LYS 245 O ) 0.0000 ( PROT GLN 246 N ) 0.0000 ( PROT GLN 246 H ) 0.0000 ( PROT GLN 246 CA ) 0.0000 ( PROT GLN 246 CB ) 0.0000 ( PROT GLN 246 CG ) 0.0000 ( PROT GLN 246 CD ) 0.0000 ( PROT GLN 246 OE1 ) 0.0000 ( PROT GLN 246 NE2 ) 0.0000 ( PROT GLN 246 HE21 ) 0.0000 ( PROT GLN 246 HE22 ) 0.0000 ( PROT GLN 246 C ) 0.0000 ( PROT GLN 246 O ) 0.0000 ( PROT ASP 247 N ) 0.0000 ( PROT ASP 247 H ) 0.0000 ( PROT ASP 247 CA ) 0.0000 ( PROT ASP 247 CB ) 0.0000 ( PROT ASP 247 CG ) 0.0000 ( PROT ASP 247 OD1 ) 0.0000 ( PROT ASP 247 OD2 ) 0.0000 ( PROT ASP 247 C ) 0.0000 ( PROT ASP 247 O ) 0.0000 ( PROT GLU 248 N ) 0.0000 ( PROT GLU 248 H ) 0.0000 ( PROT GLU 248 CA ) 0.0000 ( PROT GLU 248 CB ) 0.0000 ( PROT GLU 248 CG ) 0.0000 ( PROT GLU 248 CD ) 0.0000 ( PROT GLU 248 OE1 ) 0.0000 ( PROT GLU 248 OE2 ) 0.0000 ( PROT GLU 248 C ) 0.0000 ( PROT GLU 248 O ) 0.0000 ( PROT GLU 249 N ) 0.0000 ( PROT GLU 249 H ) 0.0000 ( PROT GLU 249 CA ) 0.0000 ( PROT GLU 249 CB ) 0.0000 ( PROT GLU 249 CG ) 0.0000 ( PROT GLU 249 CD ) 0.0000 ( PROT GLU 249 OE1 ) 0.0000 ( PROT GLU 249 OE2 ) 0.0000 ( PROT GLU 249 C ) 0.0000 ( PROT GLU 249 OT1 ) 0.0000 ( PROT GLU 249 OT2 ) 0.0000 CHARMM> CHARMM> CHARMM> CHARMM> !write the structure after mini with constraints CHARMM> CHARMM> open unit 1 card write name ../coor/@output_intermediate.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" OPNLGU> Unit already open. The old file will be closed first. VCLOSE: Closing unit 1 with status "KEEP" VOPEN> Attempting to open::../coor/mini_helix_allh_intermediate.pdb:: OPNLGU> Unit 1 opened for WRITE access to ../coor/mini_helix_allh_intermediate.pdb CHARMM> write coor pdb unit 1 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> CHARMM> ! 2000 conj grad. ! pour finir en beaute CHARMM> minimize conj nstep 2000 nprint 100 tolgrd 0.001 - CHARMM> inbfrq 10 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 511671 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 513656 ATOM PAIRS WERE FOUND FOR ATOM LIST 37823 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 2000 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0010000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -3301.14464 126.86020 0.12719 0.00000 MINI INTERN> 64.22721 332.23784 0.00000 260.72984 54.34476 MINI EXTERN> -2370.88701 -1641.79727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -3337.06651 35.92186 0.31349 0.34377 MINI INTERN> 65.70816 348.47725 0.00000 272.08699 58.43917 MINI EXTERN> -2388.40349 -1693.37459 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 519739 ATOM PAIRS WERE FOUND FOR ATOM LIST 38102 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -3337.08472 0.01821 0.31340 0.00000 MINI INTERN> 65.70816 348.47725 0.00000 272.08699 58.43917 MINI EXTERN> -2388.40349 -1693.39280 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -3368.04534 30.96062 0.18942 0.15067 MINI INTERN> 65.27561 344.93399 0.00000 267.98339 57.89246 MINI EXTERN> -2405.86862 -1698.26218 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 520859 ATOM PAIRS WERE FOUND FOR ATOM LIST 38306 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -3368.01074 -0.03460 0.18951 0.00000 MINI INTERN> 65.27561 344.93399 0.00000 267.98339 57.89246 MINI EXTERN> -2405.86862 -1698.22758 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -3382.10966 14.09892 0.24558 0.21105 MINI INTERN> 65.94004 349.01166 0.00000 272.87525 58.62276 MINI EXTERN> -2407.41396 -1721.14542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 522473 ATOM PAIRS WERE FOUND FOR ATOM LIST 38366 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -3382.10966 14.09892 0.24558 0.00000 MINI INTERN> 65.94004 349.01166 0.00000 272.87525 58.62276 MINI EXTERN> -2407.41396 -1721.14542 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 400 -3392.55053 10.44086 0.12530 0.11461 MINI INTERN> 65.23738 345.51934 0.00000 273.57394 57.97542 MINI EXTERN> -2412.46462 -1722.39199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 523099 ATOM PAIRS WERE FOUND FOR ATOM LIST 38418 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -3392.55053 10.44086 0.12530 0.00000 MINI INTERN> 65.23738 345.51934 0.00000 273.57394 57.97542 MINI EXTERN> -2412.46462 -1722.39199 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 500 -3400.23277 7.68224 0.16695 0.10923 MINI INTERN> 65.38838 346.42182 0.00000 274.59754 58.89562 MINI EXTERN> -2418.81853 -1726.71760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 523991 ATOM PAIRS WERE FOUND FOR ATOM LIST 38450 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -3400.23277 7.68224 0.16695 0.00000 MINI INTERN> 65.38838 346.42182 0.00000 274.59754 58.89562 MINI EXTERN> -2418.81853 -1726.71760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 600 -3407.98881 7.75604 0.08292 0.05736 MINI INTERN> 65.29658 345.45467 0.00000 273.90269 58.15923 MINI EXTERN> -2420.55298 -1730.24900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 524592 ATOM PAIRS WERE FOUND FOR ATOM LIST 38442 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 600 -3407.98881 7.75604 0.08292 0.00000 MINI INTERN> 65.29658 345.45467 0.00000 273.90269 58.15923 MINI EXTERN> -2420.55298 -1730.24900 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 700 -3409.97299 1.98418 0.08885 0.03214 MINI INTERN> 65.37189 345.77031 0.00000 273.79528 58.23441 MINI EXTERN> -2422.16189 -1730.98299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 524735 ATOM PAIRS WERE FOUND FOR ATOM LIST 38484 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 700 -3409.97299 1.98418 0.08885 0.00000 MINI INTERN> 65.37189 345.77031 0.00000 273.79528 58.23441 MINI EXTERN> -2422.16189 -1730.98299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 800 -3410.97148 0.99849 0.05521 0.07492 MINI INTERN> 65.45632 345.33408 0.00000 273.03279 58.00234 MINI EXTERN> -2424.11878 -1728.67822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 525326 ATOM PAIRS WERE FOUND FOR ATOM LIST 38506 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 800 -3410.97148 0.99849 0.05521 0.00000 MINI INTERN> 65.45632 345.33408 0.00000 273.03279 58.00234 MINI EXTERN> -2424.11878 -1728.67822 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 900 -3412.63120 1.65971 0.15557 0.26564 MINI INTERN> 66.20265 346.64044 0.00000 271.22630 58.56199 MINI EXTERN> -2431.16502 -1724.09754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 526068 ATOM PAIRS WERE FOUND FOR ATOM LIST 38483 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 900 -3412.63120 1.65971 0.15557 0.00000 MINI INTERN> 66.20265 346.64044 0.00000 271.22630 58.56199 MINI EXTERN> -2431.16502 -1724.09754 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1000 -3419.14822 6.51702 0.12164 0.06873 MINI INTERN> 65.49125 343.66184 0.00000 269.35174 57.16566 MINI EXTERN> -2432.79016 -1722.02856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 526779 ATOM PAIRS WERE FOUND FOR ATOM LIST 38524 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1000 -3419.14822 6.51702 0.12164 0.00000 MINI INTERN> 65.49125 343.66184 0.00000 269.35174 57.16566 MINI EXTERN> -2432.79016 -1722.02856 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1100 -3423.17594 4.02772 0.08320 0.06697 MINI INTERN> 65.42429 345.32860 0.00000 273.28080 57.22845 MINI EXTERN> -2439.80029 -1724.63779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 527266 ATOM PAIRS WERE FOUND FOR ATOM LIST 38595 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1100 -3423.17594 4.02772 0.08320 0.00000 MINI INTERN> 65.42429 345.32860 0.00000 273.28080 57.22845 MINI EXTERN> -2439.80029 -1724.63779 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1200 -3425.42421 2.24827 0.10566 0.05901 MINI INTERN> 65.56659 345.63716 0.00000 273.29388 57.26357 MINI EXTERN> -2440.46044 -1726.72496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 527898 ATOM PAIRS WERE FOUND FOR ATOM LIST 38642 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1200 -3425.42421 2.24827 0.10566 0.00000 MINI INTERN> 65.56659 345.63716 0.00000 273.29388 57.26357 MINI EXTERN> -2440.46044 -1726.72496 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1300 -3426.82259 1.39839 0.05036 0.04096 MINI INTERN> 65.83324 347.52565 0.00000 275.93474 57.42689 MINI EXTERN> -2443.75320 -1729.78992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528353 ATOM PAIRS WERE FOUND FOR ATOM LIST 38676 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1300 -3426.82259 1.39839 0.05036 0.00000 MINI INTERN> 65.83324 347.52565 0.00000 275.93474 57.42689 MINI EXTERN> -2443.75320 -1729.78992 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1400 -3427.56194 0.73935 0.04775 0.02029 MINI INTERN> 65.81552 347.67614 0.00000 276.61199 57.44974 MINI EXTERN> -2444.17059 -1730.94474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528641 ATOM PAIRS WERE FOUND FOR ATOM LIST 38719 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1400 -3427.56194 0.73935 0.04775 0.00000 MINI INTERN> 65.81552 347.67614 0.00000 276.61199 57.44974 MINI EXTERN> -2444.17059 -1730.94474 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1500 -3427.84480 0.28286 0.02367 0.01971 MINI INTERN> 65.93871 348.17381 0.00000 277.51872 57.45522 MINI EXTERN> -2445.34717 -1731.58408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528782 ATOM PAIRS WERE FOUND FOR ATOM LIST 38688 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1500 -3427.84480 0.28286 0.02367 0.00000 MINI INTERN> 65.93871 348.17381 0.00000 277.51872 57.45522 MINI EXTERN> -2445.34717 -1731.58408 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1600 -3428.04179 0.19699 0.03764 0.02280 MINI INTERN> 66.00830 348.35246 0.00000 278.14415 57.44310 MINI EXTERN> -2445.94420 -1732.04559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1600 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528935 ATOM PAIRS WERE FOUND FOR ATOM LIST 38682 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1600 -3428.04179 0.19699 0.03764 0.00000 MINI INTERN> 66.00830 348.35246 0.00000 278.14415 57.44310 MINI EXTERN> -2445.94420 -1732.04559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1700 -3428.21301 0.17123 0.01848 0.01579 MINI INTERN> 66.14384 348.61407 0.00000 278.80386 57.40064 MINI EXTERN> -2446.36695 -1732.80847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1700 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528894 ATOM PAIRS WERE FOUND FOR ATOM LIST 38673 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1700 -3428.21301 0.17123 0.01848 0.00000 MINI INTERN> 66.14384 348.61407 0.00000 278.80386 57.40064 MINI EXTERN> -2446.36695 -1732.80847 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1800 -3428.33449 0.12147 0.02569 0.01399 MINI INTERN> 66.18612 348.58503 0.00000 279.24824 57.38505 MINI EXTERN> -2446.53251 -1733.20643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1800 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528975 ATOM PAIRS WERE FOUND FOR ATOM LIST 38674 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1800 -3428.33449 0.12147 0.02569 0.00000 MINI INTERN> 66.18612 348.58503 0.00000 279.24824 57.38505 MINI EXTERN> -2446.53251 -1733.20643 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1900 -3428.41188 0.07739 0.01289 0.01141 MINI INTERN> 66.24686 348.64904 0.00000 279.54315 57.37542 MINI EXTERN> -2446.60806 -1733.61830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1900 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 528991 ATOM PAIRS WERE FOUND FOR ATOM LIST 38681 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1900 -3428.41188 0.07739 0.01289 0.00000 MINI INTERN> 66.24686 348.64904 0.00000 279.54315 57.37542 MINI EXTERN> -2446.60806 -1733.61830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 2000 -3428.47970 0.06782 0.02351 0.01586 MINI INTERN> 66.28040 348.60055 0.00000 279.86850 57.37915 MINI EXTERN> -2446.76926 -1733.83904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 2000) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- CONJ> 2000 -3428.47970 0.06782 0.02351 0.02000 CONJ INTERN> 66.28040 348.60055 0.00000 279.86850 57.37915 CONJ EXTERN> -2446.76926 -1733.83904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minimize conj nstep 2000 nprint 100 tolgrd 0.001 - CHARMM> inbfrq 10 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000 NBXMOD = 5 There are 528991 atom pairs and 10404 atom exclusions. There are 0 group pairs and 2384 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529077 ATOM PAIRS WERE FOUND FOR ATOM LIST 38682 GROUP PAIRS REQUIRED ATOM SEARCHES CONJUG> An energy minimization has been requested. NCGCYC = 100 NSTEP = 2000 PCUT = 0.9999000 PRTMIN = 1 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0010000 TOLITR = 100 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -3428.47970 0.06782 0.02351 0.00000 MINI INTERN> 66.28040 348.60055 0.00000 279.86850 57.37915 MINI EXTERN> -2446.76926 -1733.83904 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 100 -3428.53942 0.05972 0.01090 0.00921 MINI INTERN> 66.33824 348.72890 0.00000 280.05164 57.38341 MINI EXTERN> -2446.77794 -1734.26367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529100 ATOM PAIRS WERE FOUND FOR ATOM LIST 38689 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100 -3428.53942 0.05972 0.01090 0.00000 MINI INTERN> 66.33824 348.72890 0.00000 280.05164 57.38341 MINI EXTERN> -2446.77794 -1734.26367 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 200 -3428.58910 0.04968 0.01884 0.01178 MINI INTERN> 66.37229 348.78482 0.00000 280.35651 57.41440 MINI EXTERN> -2446.99109 -1734.52603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529215 ATOM PAIRS WERE FOUND FOR ATOM LIST 38695 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 200 -3428.58910 0.04968 0.01884 0.00000 MINI INTERN> 66.37229 348.78482 0.00000 280.35651 57.41440 MINI EXTERN> -2446.99109 -1734.52603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 300 -3428.63366 0.04456 0.00993 0.00898 MINI INTERN> 66.43503 348.95378 0.00000 280.49383 57.40342 MINI EXTERN> -2447.03437 -1734.88534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529274 ATOM PAIRS WERE FOUND FOR ATOM LIST 38712 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 300 -3428.63366 0.04456 0.00993 0.00000 MINI INTERN> 66.43503 348.95378 0.00000 280.49383 57.40342 MINI EXTERN> -2447.03437 -1734.88534 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 400 -3428.66954 0.03588 0.01381 0.00750 MINI INTERN> 66.45036 348.96802 0.00000 280.67301 57.42636 MINI EXTERN> -2447.19486 -1734.99243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529372 ATOM PAIRS WERE FOUND FOR ATOM LIST 38700 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 400 -3428.66954 0.03588 0.01381 0.00000 MINI INTERN> 66.45036 348.96802 0.00000 280.67301 57.42636 MINI EXTERN> -2447.19486 -1734.99243 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 500 -3428.69698 0.02743 0.00897 0.00930 MINI INTERN> 66.49918 349.15346 0.00000 280.83683 57.43994 MINI EXTERN> -2447.39213 -1735.23427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529414 ATOM PAIRS WERE FOUND FOR ATOM LIST 38705 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 500 -3428.69698 0.02743 0.00897 0.00000 MINI INTERN> 66.49918 349.15346 0.00000 280.83683 57.43994 MINI EXTERN> -2447.39213 -1735.23427 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 600 -3428.72700 0.03002 0.01308 0.00725 MINI INTERN> 66.50283 349.15892 0.00000 281.03296 57.46554 MINI EXTERN> -2447.62737 -1735.25989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 600 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529475 ATOM PAIRS WERE FOUND FOR ATOM LIST 38699 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 600 -3428.72700 0.03002 0.01308 0.00000 MINI INTERN> 66.50283 349.15892 0.00000 281.03296 57.46554 MINI EXTERN> -2447.62737 -1735.25989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 700 -3428.77145 0.04445 0.03015 0.07002 MINI INTERN> 66.65678 349.62674 0.00000 281.40229 57.48067 MINI EXTERN> -2447.87201 -1736.06592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 700 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529549 ATOM PAIRS WERE FOUND FOR ATOM LIST 38714 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 700 -3428.77145 0.04445 0.03015 0.00000 MINI INTERN> 66.65678 349.62674 0.00000 281.40229 57.48067 MINI EXTERN> -2447.87201 -1736.06592 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 800 -3429.29738 0.52593 0.04919 0.02541 MINI INTERN> 66.42333 349.53827 0.00000 281.91311 57.44487 MINI EXTERN> -2448.99682 -1735.62013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 800 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529723 ATOM PAIRS WERE FOUND FOR ATOM LIST 38707 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 800 -3429.29738 0.52593 0.04919 0.00000 MINI INTERN> 66.42333 349.53827 0.00000 281.91311 57.44487 MINI EXTERN> -2448.99682 -1735.62013 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 900 -3430.03991 0.74253 0.02739 0.01223 MINI INTERN> 66.67351 349.64537 0.00000 282.39098 57.64585 MINI EXTERN> -2449.19315 -1737.20249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 900 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529763 ATOM PAIRS WERE FOUND FOR ATOM LIST 38713 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 900 -3430.03991 0.74253 0.02739 0.00000 MINI INTERN> 66.67351 349.64537 0.00000 282.39098 57.64585 MINI EXTERN> -2449.19315 -1737.20249 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1000 -3430.26041 0.22049 0.01569 0.01604 MINI INTERN> 66.70397 350.01323 0.00000 282.82855 57.74004 MINI EXTERN> -2449.88106 -1737.66515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1000 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529961 ATOM PAIRS WERE FOUND FOR ATOM LIST 38710 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1000 -3430.26041 0.22049 0.01569 0.00000 MINI INTERN> 66.70397 350.01323 0.00000 282.82855 57.74004 MINI EXTERN> -2449.88106 -1737.66515 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1100 -3430.33323 0.07282 0.01031 0.00446 MINI INTERN> 66.68168 349.92778 0.00000 282.69201 57.76284 MINI EXTERN> -2449.98440 -1737.41313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529969 ATOM PAIRS WERE FOUND FOR ATOM LIST 38703 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1100 -3430.33323 0.07282 0.01031 0.00000 MINI INTERN> 66.68168 349.92778 0.00000 282.69201 57.76284 MINI EXTERN> -2449.98440 -1737.41313 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1200 -3430.36117 0.02794 0.00950 0.01381 MINI INTERN> 66.72156 350.08507 0.00000 282.65243 57.75108 MINI EXTERN> -2450.20462 -1737.36668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1200 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 530004 ATOM PAIRS WERE FOUND FOR ATOM LIST 38705 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1200 -3430.36117 0.02794 0.00950 0.00000 MINI INTERN> 66.72156 350.08507 0.00000 282.65243 57.75108 MINI EXTERN> -2450.20462 -1737.36668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1300 -3430.47570 0.11453 0.03440 0.06316 MINI INTERN> 66.70872 351.42924 0.00000 282.02442 57.96659 MINI EXTERN> -2450.44210 -1738.16257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1300 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 530036 ATOM PAIRS WERE FOUND FOR ATOM LIST 38696 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1300 -3430.47570 0.11453 0.03440 0.00000 MINI INTERN> 66.70872 351.42924 0.00000 282.02442 57.96659 MINI EXTERN> -2450.44210 -1738.16257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1400 -3431.79502 1.31932 0.03857 0.03777 MINI INTERN> 66.63108 351.43073 0.00000 282.54447 57.88133 MINI EXTERN> -2451.06261 -1739.22003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1400 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 530048 ATOM PAIRS WERE FOUND FOR ATOM LIST 38696 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1400 -3431.79502 1.31932 0.03857 0.00000 MINI INTERN> 66.63108 351.43073 0.00000 282.54447 57.88133 MINI EXTERN> -2451.06261 -1739.22003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1500 -3431.94385 0.14883 0.01211 0.00905 MINI INTERN> 66.60135 351.32952 0.00000 282.44079 57.82302 MINI EXTERN> -2451.28402 -1738.85450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1500 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529981 ATOM PAIRS WERE FOUND FOR ATOM LIST 38710 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1500 -3431.94385 0.14883 0.01211 0.00000 MINI INTERN> 66.60135 351.32952 0.00000 282.44079 57.82302 MINI EXTERN> -2451.28402 -1738.85450 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1600 -3431.99161 0.04776 0.01274 0.01084 MINI INTERN> 66.57150 351.21373 0.00000 282.61560 57.77482 MINI EXTERN> -2451.28469 -1738.88257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1600 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529993 ATOM PAIRS WERE FOUND FOR ATOM LIST 38702 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1600 -3431.99161 0.04776 0.01274 0.00000 MINI INTERN> 66.57150 351.21373 0.00000 282.61560 57.77482 MINI EXTERN> -2451.28469 -1738.88257 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1700 -3432.01718 0.02557 0.00776 0.00578 MINI INTERN> 66.56850 351.24571 0.00000 282.56437 57.77207 MINI EXTERN> -2451.34383 -1738.82399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1700 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 529987 ATOM PAIRS WERE FOUND FOR ATOM LIST 38713 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1700 -3432.01718 0.02557 0.00776 0.00000 MINI INTERN> 66.56850 351.24571 0.00000 282.56437 57.77207 MINI EXTERN> -2451.34383 -1738.82399 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1800 -3432.04139 0.02420 0.01471 0.01788 MINI INTERN> 66.55692 351.16341 0.00000 282.70811 57.74584 MINI EXTERN> -2451.28602 -1738.92964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1800 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 530039 ATOM PAIRS WERE FOUND FOR ATOM LIST 38714 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1800 -3432.04139 0.02420 0.01471 0.00000 MINI INTERN> 66.55692 351.16341 0.00000 282.70811 57.74584 MINI EXTERN> -2451.28602 -1738.92964 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 1900 -3432.14598 0.10460 0.02769 0.05461 MINI INTERN> 66.61331 351.38120 0.00000 282.65836 57.84217 MINI EXTERN> -2451.04144 -1739.59957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1900 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 699413 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 530042 ATOM PAIRS WERE FOUND FOR ATOM LIST 38726 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 1900 -3432.14598 0.10460 0.02769 0.00000 MINI INTERN> 66.61331 351.38120 0.00000 282.65836 57.84217 MINI EXTERN> -2451.04144 -1739.59957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- MINI> 2000 -3432.54176 0.39578 0.02157 0.01617 MINI INTERN> 66.58152 351.25026 0.00000 283.20969 57.81642 MINI EXTERN> -2451.30325 -1740.09640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CONJUG> Minimization exiting with number of steps limit ( 2000) exceeded. CONJ MIN: Cycle ENERgy Delta-E GRMS Step-size CONJ INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers CONJ EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- CONJ> 2000 -3432.54176 0.39578 0.02157 0.02000 CONJ INTERN> 66.58152 351.25026 0.00000 283.20969 57.81642 CONJ EXTERN> -2451.30325 -1740.09640 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> open unit 18 card write name ../coor/@output_final.pdb Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../coor/mini_helix_allh_final.pdb:: OPNLGU> Unit 18 opened for WRITE access to ../coor/mini_helix_allh_final.pdb CHARMM> write coor pdb unit 18 RDTITL> RDTITL> No title read. Write CHARMM-pdb format CHARMM> CHARMM> open unit 19 card write name ../coor/@output_final.crd Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../coor/mini_helix_allh_final.crd:: OPNLGU> Unit 19 opened for WRITE access to ../coor/mini_helix_allh_final.crd CHARMM> write coor card unit 19 RDTITL> * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB RDTITL> * VCLOSE: Closing unit 19 with status "KEEP" CHARMM> close unit 19 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> FORMAT (F7.4) CHARMM> CHARMM> ! protein structural changes. CHARMM> CHARMM> ! prot only CHARMM> coor orie rms sele ( prot ) end SELRPN> 2434 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.36637 35.22925 108.54801 CENTER OF REFERENCE COORDINATE SET 21.35997 35.19902 108.53925 NET TRANSLATION OF ROTATED ATOMS -0.00639 -0.03023 -0.00876 ROTATION MATRIX 0.999999 -0.000147 0.001207 0.000146 1.000000 0.000933 -0.001207 -0.000933 0.999999 AXIS OF ROTATION IS 0.608684 -0.787610 -0.095781 ANGLE IS 0.09 TOTAL SQUARE DIFF IS 6500.8030 DENOMINATOR IS 2434.0000 THUS RMS DIFF IS 1.634268 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a ?RMS RDCMND substituted energy or value "?RMS" to " 1.6343" Parameter: A <- "1.6343" CHARMM> set a @a ?RMS Parameter: A -> "1.6343" RDCMND substituted energy or value "?RMS" to " 1.6343" Parameter: A <- "1.6343 1.6343" CHARMM> ! trace only CHARMM> coor orie rms sele ( trace ) end SELRPN> 249 atoms have been selected out of 2434 CENTER OF ATOMS BEFORE TRANSLATION 21.40198 35.22804 108.68066 CENTER OF REFERENCE COORDINATE SET 21.42105 35.27465 108.71395 NET TRANSLATION OF ROTATED ATOMS 0.01907 0.04661 0.03328 ROTATION MATRIX 0.999996 -0.000943 -0.002656 0.000936 0.999996 -0.002593 0.002659 0.002590 0.999993 AXIS OF ROTATION IS -0.676803 0.694090 -0.245308 ANGLE IS 0.22 TOTAL SQUARE DIFF IS 470.8557 DENOMINATOR IS 249.0000 THUS RMS DIFF IS 1.375132 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS. CHARMM> set a @a ?RMS Parameter: A -> "1.6343 1.6343" RDCMND substituted energy or value "?RMS" to " 1.3751" Parameter: A <- "1.6343 1.6343 1.3751" CHARMM> !main chain - to compare with back CHARMM> !coor rms sele ( resname TIP3 ) end CHARMM> !set a @a ?RMS CHARMM> CHARMM> !write the set of rms difference to output CHARMM> open unit 11 appe form name ../out/@output.rms Parameter: OUTPUT -> "MINI_"helix_allh"" VOPEN> Attempting to open::../out/mini_helix_allh.rms:: OPNLGU> Unit 11 opened for APPEND access to ../out/mini_helix_allh.rms CHARMM> write title unit 11 RDTITL> *12000 1.6343 1.6343 1.3751 RDTITL> * CHARMM> close unit 11 VCLOSE: Closing unit 11 with status "KEEP" CHARMM> CHARMM> stop ! phew VCLOSE: Closing unit 1 with status "KEEP" VCLOSE: Closing unit 18 with status "KEEP" $$$$$$ New timer profile $$$$$ List time 0.02 Other: 0.00 Electrostatic & VDW 454.65 Other: 0.00 Nonbond force 454.73 Other: 0.08 Bond energy 1.33 Other: 0.00 Angle energy 15.59 Other: 0.00 Dihedral energy 6.71 Other: 0.00 Restraints energy 0.02 Other: 0.00 INTRNL energy 23.99 Other: 0.34 Energy time 479.79 Other: 1.07 Total time 498.17 Other: 18.35 NORMAL TERMINATION BY NORMAL STOP MAXIMUM STACK SPACE USED IS 70506 STACK CURRENTLY IN USE IS 0 MOST SEVERE WARNING WAS AT LEVEL 2 HEAP PRINTOUT- HEAP SIZE 10240000 SPACE CURRENTLY IN USE IS 0 MAXIMUM SPACE USED IS 851268 FREE LIST PRINHP> ADDRESS: 1 LENGTH: 10240000 NEXT: 0 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 8.30 MINUTES CPU TIME: 0.05 SECONDS