PSF CMAP CHEQ 2 !NTITLE * HUMAN PHOSPHOLIPID SCRAMBLASE 1 FROM HUMAN_PLSCR1_B99990001.PDB * DATE: 2/21/16 11:33:41 CREATED BY USER: annesc 164 !NATOM 1 PROT 1 ASP HT1 HC 0.300000 1.00800 0 0.00000 -0.301140E-02 2 PROT 1 ASP HT2 HC 0.300000 1.00800 0 0.00000 -0.301140E-02 3 PROT 1 ASP N NH3 -0.900000 14.0067 0 0.00000 -0.301140E-02 4 PROT 1 ASP HT3 HC 0.300000 1.00800 0 0.00000 -0.301140E-02 5 PROT 1 ASP CA CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 6 PROT 1 ASP CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 7 PROT 1 ASP CG C 1.00000 12.0110 0 0.00000 -0.301140E-02 8 PROT 1 ASP OD1 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 9 PROT 1 ASP OD2 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 10 PROT 1 ASP C C 0.550000 12.0110 0 0.00000 -0.301140E-02 11 PROT 1 ASP O O -0.550000 15.9994 0 0.00000 -0.301140E-02 12 PROT 2 TYR N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 13 PROT 2 TYR H H 0.250000 1.00800 0 0.00000 -0.301140E-02 14 PROT 2 TYR CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 15 PROT 2 TYR CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 16 PROT 2 TYR CG CR 0.00000 12.0110 0 0.00000 -0.301140E-02 17 PROT 2 TYR CD1 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 18 PROT 2 TYR CE1 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 19 PROT 2 TYR CD2 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 20 PROT 2 TYR CE2 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 21 PROT 2 TYR CZ CR 0.250000 12.0110 0 0.00000 -0.301140E-02 22 PROT 2 TYR OH OH1 -0.550000 15.9994 0 0.00000 -0.301140E-02 23 PROT 2 TYR HH H 0.300000 1.00800 0 0.00000 -0.301140E-02 24 PROT 2 TYR C C 0.550000 12.0110 0 0.00000 -0.301140E-02 25 PROT 2 TYR O O -0.550000 15.9994 0 0.00000 -0.301140E-02 26 PROT 3 ALA N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 27 PROT 3 ALA H H 0.250000 1.00800 0 0.00000 -0.301140E-02 28 PROT 3 ALA CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 29 PROT 3 ALA CB CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 30 PROT 3 ALA C C 0.550000 12.0110 0 0.00000 -0.301140E-02 31 PROT 3 ALA O O -0.550000 15.9994 0 0.00000 -0.301140E-02 32 PROT 4 PHE N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 33 PROT 4 PHE H H 0.250000 1.00800 0 0.00000 -0.301140E-02 34 PROT 4 PHE CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 35 PROT 4 PHE CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 36 PROT 4 PHE CG CR 0.00000 12.0110 0 0.00000 -0.301140E-02 37 PROT 4 PHE CD1 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 38 PROT 4 PHE CD2 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 39 PROT 4 PHE CE1 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 40 PROT 4 PHE CE2 CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 41 PROT 4 PHE CZ CR1E 0.00000 13.0190 0 0.00000 -0.301140E-02 42 PROT 4 PHE C C 0.550000 12.0110 0 0.00000 -0.301140E-02 43 PROT 4 PHE O O -0.550000 15.9994 0 0.00000 -0.301140E-02 44 PROT 5 ILE N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 45 PROT 5 ILE H H 0.250000 1.00800 0 0.00000 -0.301140E-02 46 PROT 5 ILE CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 47 PROT 5 ILE CB CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 48 PROT 5 ILE CG2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 49 PROT 5 ILE CG1 CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 50 PROT 5 ILE CD CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 51 PROT 5 ILE C C 0.550000 12.0110 0 0.00000 -0.301140E-02 52 PROT 5 ILE O O -0.550000 15.9994 0 0.00000 -0.301140E-02 53 PROT 6 ALA N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 54 PROT 6 ALA H H 0.250000 1.00800 0 0.00000 -0.301140E-02 55 PROT 6 ALA CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 56 PROT 6 ALA CB CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 57 PROT 6 ALA C C 0.550000 12.0110 0 0.00000 -0.301140E-02 58 PROT 6 ALA O O -0.550000 15.9994 0 0.00000 -0.301140E-02 59 PROT 7 SER N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 60 PROT 7 SER H H 0.250000 1.00800 0 0.00000 -0.301140E-02 61 PROT 7 SER CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 62 PROT 7 SER CB CH2E 0.250000 14.0270 0 0.00000 -0.301140E-02 63 PROT 7 SER OG OH1 -0.550000 15.9994 0 0.00000 -0.301140E-02 64 PROT 7 SER HG H 0.300000 1.00800 0 0.00000 -0.301140E-02 65 PROT 7 SER C C 0.550000 12.0110 0 0.00000 -0.301140E-02 66 PROT 7 SER O O -0.550000 15.9994 0 0.00000 -0.301140E-02 67 PROT 8 LEU N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 68 PROT 8 LEU H H 0.250000 1.00800 0 0.00000 -0.301140E-02 69 PROT 8 LEU CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 70 PROT 8 LEU CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 71 PROT 8 LEU CG CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 72 PROT 8 LEU CD1 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 73 PROT 8 LEU CD2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 74 PROT 8 LEU C C 0.550000 12.0110 0 0.00000 -0.301140E-02 75 PROT 8 LEU O O -0.550000 15.9994 0 0.00000 -0.301140E-02 76 PROT 9 VAL N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 77 PROT 9 VAL H H 0.250000 1.00800 0 0.00000 -0.301140E-02 78 PROT 9 VAL CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 79 PROT 9 VAL CB CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 80 PROT 9 VAL CG1 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 81 PROT 9 VAL CG2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 82 PROT 9 VAL C C 0.550000 12.0110 0 0.00000 -0.301140E-02 83 PROT 9 VAL O O -0.550000 15.9994 0 0.00000 -0.301140E-02 84 PROT 10 VAL N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 85 PROT 10 VAL H H 0.250000 1.00800 0 0.00000 -0.301140E-02 86 PROT 10 VAL CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 87 PROT 10 VAL CB CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 88 PROT 10 VAL CG1 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 89 PROT 10 VAL CG2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 90 PROT 10 VAL C C 0.550000 12.0110 0 0.00000 -0.301140E-02 91 PROT 10 VAL O O -0.550000 15.9994 0 0.00000 -0.301140E-02 92 PROT 11 ILE N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 93 PROT 11 ILE H H 0.250000 1.00800 0 0.00000 -0.301140E-02 94 PROT 11 ILE CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 95 PROT 11 ILE CB CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 96 PROT 11 ILE CG2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 97 PROT 11 ILE CG1 CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 98 PROT 11 ILE CD CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 99 PROT 11 ILE C C 0.550000 12.0110 0 0.00000 -0.301140E-02 100 PROT 11 ILE O O -0.550000 15.9994 0 0.00000 -0.301140E-02 101 PROT 12 LEU N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 102 PROT 12 LEU H H 0.250000 1.00800 0 0.00000 -0.301140E-02 103 PROT 12 LEU CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 104 PROT 12 LEU CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 105 PROT 12 LEU CG CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 106 PROT 12 LEU CD1 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 107 PROT 12 LEU CD2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 108 PROT 12 LEU C C 0.550000 12.0110 0 0.00000 -0.301140E-02 109 PROT 12 LEU O O -0.550000 15.9994 0 0.00000 -0.301140E-02 110 PROT 13 ASP N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 111 PROT 13 ASP H H 0.250000 1.00800 0 0.00000 -0.301140E-02 112 PROT 13 ASP CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 113 PROT 13 ASP CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 114 PROT 13 ASP CG C 1.00000 12.0110 0 0.00000 -0.301140E-02 115 PROT 13 ASP OD1 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 116 PROT 13 ASP OD2 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 117 PROT 13 ASP C C 0.550000 12.0110 0 0.00000 -0.301140E-02 118 PROT 13 ASP O O -0.550000 15.9994 0 0.00000 -0.301140E-02 119 PROT 14 ASP N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 120 PROT 14 ASP H H 0.250000 1.00800 0 0.00000 -0.301140E-02 121 PROT 14 ASP CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 122 PROT 14 ASP CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 123 PROT 14 ASP CG C 1.00000 12.0110 0 0.00000 -0.301140E-02 124 PROT 14 ASP OD1 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 125 PROT 14 ASP OD2 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 126 PROT 14 ASP C C 0.550000 12.0110 0 0.00000 -0.301140E-02 127 PROT 14 ASP O O -0.550000 15.9994 0 0.00000 -0.301140E-02 128 PROT 15 VAL N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 129 PROT 15 VAL H H 0.250000 1.00800 0 0.00000 -0.301140E-02 130 PROT 15 VAL CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 131 PROT 15 VAL CB CH1E 0.00000 13.0190 0 0.00000 -0.301140E-02 132 PROT 15 VAL CG1 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 133 PROT 15 VAL CG2 CH3E 0.00000 15.0350 0 0.00000 -0.301140E-02 134 PROT 15 VAL C C 0.550000 12.0110 0 0.00000 -0.301140E-02 135 PROT 15 VAL O O -0.550000 15.9994 0 0.00000 -0.301140E-02 136 PROT 16 ASN N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 137 PROT 16 ASN H H 0.250000 1.00800 0 0.00000 -0.301140E-02 138 PROT 16 ASN CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 139 PROT 16 ASN CB CH2E 0.00000 14.0270 0 0.00000 -0.301140E-02 140 PROT 16 ASN CG C 0.550000 12.0110 0 0.00000 -0.301140E-02 141 PROT 16 ASN OD1 O -0.550000 15.9994 0 0.00000 -0.301140E-02 142 PROT 16 ASN ND2 NH2 -0.500000 14.0067 0 0.00000 -0.301140E-02 143 PROT 16 ASN HD21 H 0.250000 1.00800 0 0.00000 -0.301140E-02 144 PROT 16 ASN HD22 H 0.250000 1.00800 0 0.00000 -0.301140E-02 145 PROT 16 ASN C C 0.550000 12.0110 0 0.00000 -0.301140E-02 146 PROT 16 ASN O O -0.550000 15.9994 0 0.00000 -0.301140E-02 147 PROT 17 ARG N NH1 -0.350000 14.0067 0 0.00000 -0.301140E-02 148 PROT 17 ARG H H 0.250000 1.00800 0 0.00000 -0.301140E-02 149 PROT 17 ARG CA CH1E 0.100000 13.0190 0 0.00000 -0.301140E-02 150 PROT 17 ARG CB CH2E -0.400000E-01 14.0270 0 0.00000 -0.301140E-02 151 PROT 17 ARG CG CH2E -0.400000E-01 14.0270 0 0.00000 -0.301140E-02 152 PROT 17 ARG CD CH2E -0.200000 14.0270 0 0.00000 -0.301140E-02 153 PROT 17 ARG NE NH1 -0.200000 14.0067 0 0.00000 -0.301140E-02 154 PROT 17 ARG HE H 0.120000 1.00800 0 0.00000 -0.301140E-02 155 PROT 17 ARG CZ CR -0.200000 12.0110 0 0.00000 -0.301140E-02 156 PROT 17 ARG NH1 NC2 -0.121000 14.0067 0 0.00000 -0.301140E-02 157 PROT 17 ARG HH11 HC 0.200500 1.00800 0 0.00000 -0.301140E-02 158 PROT 17 ARG HH12 HC 0.200500 1.00800 0 0.00000 -0.301140E-02 159 PROT 17 ARG NH2 NC2 -0.121000 14.0067 0 0.00000 -0.301140E-02 160 PROT 17 ARG HH21 HC 0.200500 1.00800 0 0.00000 -0.301140E-02 161 PROT 17 ARG HH22 HC 0.200500 1.00800 0 0.00000 -0.301140E-02 162 PROT 17 ARG C C 1.00000 12.0110 0 0.00000 -0.301140E-02 163 PROT 17 ARG OT1 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 164 PROT 17 ARG OT2 OC -0.500000 15.9994 0 0.00000 -0.301140E-02 165 !NBOND: bonds 1 3 2 3 4 3 3 5 5 10 10 12 10 11 5 6 6 7 7 8 7 9 12 14 14 24 24 26 24 25 12 13 14 15 15 16 16 17 16 19 17 18 19 20 18 21 20 21 21 22 22 23 26 28 28 30 30 32 30 31 26 27 28 29 32 34 34 42 42 44 42 43 32 33 34 35 35 36 36 37 36 38 37 39 38 40 39 41 40 41 44 46 46 51 51 53 51 52 44 45 46 47 47 49 47 48 49 50 53 55 55 57 57 59 57 58 53 54 55 56 59 61 61 65 65 67 65 66 59 60 61 62 62 63 63 64 67 69 69 74 74 76 74 75 67 68 69 70 70 71 71 72 71 73 76 78 78 82 82 84 82 83 76 77 78 79 79 80 79 81 84 86 86 90 90 92 90 91 84 85 86 87 87 88 87 89 92 94 94 99 99 101 99 100 92 93 94 95 95 97 95 96 97 98 101 103 103 108 108 110 108 109 101 102 103 104 104 105 105 106 105 107 110 112 112 117 117 119 117 118 110 111 112 113 113 114 114 115 114 116 119 121 121 126 126 128 126 127 119 120 121 122 122 123 123 124 123 125 128 130 130 134 134 136 134 135 128 129 130 131 131 132 131 133 136 138 138 145 145 147 145 146 136 137 138 139 139 140 140 141 140 142 142 143 142 144 147 149 149 162 147 148 149 150 150 151 151 152 152 153 153 154 153 155 155 156 155 159 156 157 156 158 159 160 159 161 162 163 162 164 238 !NTHETA: angles 1 3 2 1 3 4 1 3 5 2 3 4 2 3 5 4 3 5 3 5 6 3 5 10 6 5 10 5 6 7 6 7 8 6 7 9 8 7 9 5 10 11 5 10 12 11 10 12 10 12 13 10 12 14 13 12 14 12 14 15 12 14 24 15 14 24 14 15 16 15 16 17 15 16 19 17 16 19 16 17 18 17 18 21 16 19 20 19 20 21 18 21 20 18 21 22 20 21 22 21 22 23 14 24 25 14 24 26 25 24 26 24 26 27 24 26 28 27 26 28 26 28 29 26 28 30 29 28 30 28 30 31 28 30 32 31 30 32 30 32 33 30 32 34 33 32 34 32 34 35 32 34 42 35 34 42 34 35 36 35 36 37 35 36 38 37 36 38 36 37 39 36 38 40 37 39 41 38 40 41 39 41 40 34 42 43 34 42 44 43 42 44 42 44 45 42 44 46 45 44 46 44 46 47 44 46 51 47 46 51 46 47 48 46 47 49 48 47 49 47 49 50 46 51 52 46 51 53 52 51 53 51 53 54 51 53 55 54 53 55 53 55 56 53 55 57 56 55 57 55 57 58 55 57 59 58 57 59 57 59 60 57 59 61 60 59 61 59 61 62 59 61 65 62 61 65 61 62 63 62 63 64 61 65 66 61 65 67 66 65 67 65 67 68 65 67 69 68 67 69 67 69 70 67 69 74 70 69 74 69 70 71 70 71 72 70 71 73 72 71 73 69 74 75 69 74 76 75 74 76 74 76 77 74 76 78 77 76 78 76 78 79 76 78 82 79 78 82 78 79 80 78 79 81 80 79 81 78 82 83 78 82 84 83 82 84 82 84 85 82 84 86 85 84 86 84 86 87 84 86 90 87 86 90 86 87 88 86 87 89 88 87 89 86 90 91 86 90 92 91 90 92 90 92 93 90 92 94 93 92 94 92 94 95 92 94 99 95 94 99 94 95 96 94 95 97 96 95 97 95 97 98 94 99 100 94 99 101 100 99 101 99 101 102 99 101 103 102 101 103 101 103 104 101 103 108 104 103 108 103 104 105 104 105 106 104 105 107 106 105 107 103 108 109 103 108 110 109 108 110 108 110 111 108 110 112 111 110 112 110 112 113 110 112 117 113 112 117 112 113 114 113 114 115 113 114 116 115 114 116 112 117 118 112 117 119 118 117 119 117 119 120 117 119 121 120 119 121 119 121 122 119 121 126 122 121 126 121 122 123 122 123 124 122 123 125 124 123 125 121 126 127 121 126 128 127 126 128 126 128 129 126 128 130 129 128 130 128 130 131 128 130 134 131 130 134 130 131 132 130 131 133 132 131 133 130 134 135 130 134 136 135 134 136 134 136 137 134 136 138 137 136 138 136 138 139 136 138 145 139 138 145 138 139 140 139 140 141 139 140 142 141 140 142 140 142 143 140 142 144 143 142 144 138 145 146 138 145 147 146 145 147 145 147 148 145 147 149 148 147 149 147 149 150 147 149 162 150 149 162 149 150 151 150 151 152 151 152 153 152 153 154 152 153 155 154 153 155 153 155 156 153 155 159 156 155 159 155 156 157 155 156 158 157 156 158 155 159 160 155 159 161 160 159 161 149 162 163 149 162 164 163 162 164 88 !NPHI: dihedrals 2 3 5 10 1 3 5 10 4 3 5 10 3 5 10 12 5 10 12 14 3 5 6 7 5 6 7 8 10 12 14 24 12 14 24 26 14 24 26 28 12 14 15 16 14 15 16 17 20 21 22 23 24 26 28 30 26 28 30 32 28 30 32 34 30 32 34 42 32 34 42 44 34 42 44 46 32 34 35 36 34 35 36 37 42 44 46 51 44 46 51 53 46 51 53 55 44 46 47 49 46 47 49 50 51 53 55 57 53 55 57 59 55 57 59 61 57 59 61 65 59 61 65 67 61 65 67 69 59 61 62 63 61 62 63 64 65 67 69 74 67 69 74 76 69 74 76 78 67 69 70 71 69 70 71 73 74 76 78 82 76 78 82 84 78 82 84 86 76 78 79 80 82 84 86 90 84 86 90 92 86 90 92 94 84 86 87 88 90 92 94 99 92 94 99 101 94 99 101 103 92 94 95 97 94 95 97 98 99 101 103 108 101 103 108 110 103 108 110 112 101 103 104 105 103 104 105 107 108 110 112 117 110 112 117 119 112 117 119 121 110 112 113 114 112 113 114 115 117 119 121 126 119 121 126 128 121 126 128 130 119 121 122 123 121 122 123 124 126 128 130 134 128 130 134 136 130 134 136 138 128 130 131 132 134 136 138 145 136 138 145 147 138 145 147 149 136 138 139 140 138 139 140 141 139 140 142 143 145 147 149 162 147 149 150 151 149 150 151 152 150 151 152 153 151 152 153 155 152 153 155 156 153 155 156 157 153 155 159 160 153 155 156 158 153 155 159 161 164 162 149 147 79 !NIMPHI: impropers 10 5 12 11 5 3 10 6 7 8 9 6 12 10 14 13 24 14 26 25 14 12 24 15 16 17 19 15 21 18 20 22 16 17 18 21 17 18 21 20 18 21 20 19 21 20 19 16 20 19 16 17 19 16 17 18 26 24 28 27 30 28 32 31 28 26 30 29 32 30 34 33 42 34 44 43 34 32 42 35 36 37 39 41 37 39 41 40 39 41 40 38 41 40 38 36 40 38 36 37 38 36 37 39 36 37 38 35 44 42 46 45 51 46 53 52 46 44 51 47 47 49 48 46 53 51 55 54 57 55 59 58 55 53 57 56 59 57 61 60 65 61 67 66 61 59 65 62 67 65 69 68 74 69 76 75 69 67 74 70 71 73 72 70 76 74 78 77 82 78 84 83 78 76 82 79 79 81 80 78 84 82 86 85 90 86 92 91 86 84 90 87 87 89 88 86 92 90 94 93 99 94 101 100 94 92 99 95 95 97 96 94 101 99 103 102 108 103 110 109 103 101 108 104 105 107 106 104 110 108 112 111 117 112 119 118 112 110 117 113 114 115 116 113 119 117 121 120 126 121 128 127 121 119 126 122 123 124 125 122 128 126 130 129 134 130 136 135 130 128 134 131 131 133 132 130 136 134 138 137 145 138 147 146 138 136 145 139 140 141 142 139 142 143 144 140 147 145 149 148 149 147 162 150 153 152 155 154 155 156 159 153 162 149 164 163 28 !NDON: donors 3 1 3 2 3 4 12 13 22 23 26 27 32 33 44 45 53 54 59 60 63 64 67 68 76 77 84 85 92 93 101 102 110 111 119 120 128 129 136 137 142 143 142 144 147 148 153 154 156 157 156 158 159 160 159 161 27 !NACC: acceptors 8 7 9 7 11 10 22 0 25 24 31 30 43 42 52 51 58 57 63 0 66 65 75 74 83 82 91 90 100 99 109 108 115 114 116 114 118 117 124 123 125 123 127 126 135 134 141 140 146 145 163 162 164 162 6 !NNB 21 20 19 41 40 39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 62 0 !NGRP NST2 0 1 0 5 1 0 9 1 0 11 1 0 14 0 0 16 0 0 18 0 0 20 1 0 23 1 0 25 1 0 28 0 0 29 1 0 31 1 0 34 0 0 38 0 0 41 1 0 43 1 0 46 0 0 48 0 0 50 1 0 52 1 0 55 0 0 56 1 0 58 1 0 61 1 0 64 1 0 66 1 0 69 0 0 73 1 0 75 1 0 78 0 0 81 1 0 83 1 0 86 0 0 89 1 0 91 1 0 94 0 0 96 0 0 98 1 0 100 1 0 103 0 0 107 1 0 109 1 0 112 1 0 116 1 0 118 1 0 121 1 0 125 1 0 127 1 0 130 0 0 133 1 0 135 1 0 138 0 0 139 1 0 141 1 0 144 1 0 146 1 0 149 2 0 151 2 0 155 2 0 158 2 0 161 1 0 1 !MOLNT 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms