PSF EXT CMAP CHEQ DRUDE XPLOR 3 !NTITLE * GENERATE PSF WITH OPTIMIZED * DRUDE PROTEIN FORCE FIELD * DATE: 12/18/20 18:53:46 CREATED BY USER: qiuzy 176 !NATOM 1 DNA 1 CYT H5T HDP1A 0.360000 1.00800 0 0.00000 0.00000 2 DNA 1 CYT O5' OD31A 1.75950 15.5990 0 -1.02800 1.30000 3 DNA 1 CYT DO5' DRUD -1.75950 0.400000 0 0.00000 0.00000 4 DNA 1 CYT C5' CD32A 1.67530 11.6110 0 -1.00000 1.30000 5 DNA 1 CYT DC5' DRUD -1.73530 0.400000 0 0.00000 0.00000 6 DNA 1 CYT H5' HDA2A 0.800000E-01 1.00800 0 0.00000 0.00000 7 DNA 1 CYT H5'' HDA2A 0.800000E-01 1.00800 0 0.00000 0.00000 8 DNA 1 CYT LP5A LPD -0.230000 0.00000 -1 0.00000 0.00000 9 DNA 1 CYT LP5B LPD -0.230000 0.00000 -1 0.00000 0.00000 10 DNA 1 CYT N1 ND2R6C 1.81230 13.6070 0 -1.11000 0.822000 11 DNA 1 CYT DN1 DRUD -1.82830 0.400000 0 0.00000 0.00000 12 DNA 1 CYT C6 CD2R6H 2.15790 11.6110 0 -1.75200 2.00400 13 DNA 1 CYT DC6 DRUD -2.29690 0.400000 0 0.00000 0.00000 14 DNA 1 CYT H6 HDR6B 0.251000 1.00800 0 0.00000 0.00000 15 DNA 1 CYT C2 CD2O4A 2.55030 11.6110 0 -1.58000 2.06400 16 DNA 1 CYT DC2 DRUD -2.18130 0.400000 0 0.00000 0.00000 17 DNA 1 CYT O2 OD2C1B 1.42990 15.5994 0 -0.679000 0.675000 18 DNA 1 CYT DO2 DRUD -1.42990 0.400000 0 0.00000 0.00000 19 DNA 1 CYT LP2A LPDNA1 -0.180000 0.00000 -1 0.00000 0.00000 20 DNA 1 CYT LP2B LPDNA1 -0.266000 0.00000 -1 0.00000 0.00000 21 DNA 1 CYT N3 ND2R6B 1.23810 13.6070 0 -0.509000 0.737000 22 DNA 1 CYT DN3 DRUD -1.23810 0.400000 0 0.00000 0.00000 23 DNA 1 CYT LP3 LPDNA1 -0.491000 0.00000 -1 0.00000 0.00000 24 DNA 1 CYT C4 CD2R6B 2.43030 11.6110 0 -1.14300 1.24500 25 DNA 1 CYT DC4 DRUD -1.85530 0.400000 0 0.00000 0.00000 26 DNA 1 CYT N4 ND2B1 1.56610 13.6070 0 -1.62200 0.277000 27 DNA 1 CYT DN4 DRUD -2.21010 0.400000 0 0.00000 0.00000 28 DNA 1 CYT H41 HDP1A 0.346000 1.00800 0 0.00000 0.00000 29 DNA 1 CYT H42 HDP1A 0.346000 1.00800 0 0.00000 0.00000 30 DNA 1 CYT C5 CD2R6J 2.08510 11.6110 0 -1.85600 0.783000 31 DNA 1 CYT DC5 DRUD -2.36410 0.400000 0 0.00000 0.00000 32 DNA 1 CYT H5 HDR6A 0.128000 1.00800 0 0.00000 0.00000 33 DNA 1 CYT C4' CD315B 2.31880 11.6110 0 -1.56200 1.10300 34 DNA 1 CYT DC4' DRUD -2.16880 0.400000 0 0.00000 0.00000 35 DNA 1 CYT H4' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 36 DNA 1 CYT O4' OD305A 1.36420 15.5994 0 -0.618000 1.54500 37 DNA 1 CYT DO4' DRUD -1.36420 0.400000 0 0.00000 0.00000 38 DNA 1 CYT LPRA LPD -0.152000 0.00000 -1 0.00000 0.00000 39 DNA 1 CYT LPRB LPD -0.152000 0.00000 -1 0.00000 0.00000 40 DNA 1 CYT LPX LPD 0.00000 0.00000 -1 0.00000 0.00000 41 DNA 1 CYT C1' CD315A 2.31280 11.6110 0 -1.56200 1.10300 42 DNA 1 CYT DC1' DRUD -2.16880 0.400000 0 0.00000 0.00000 43 DNA 1 CYT H1' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 44 DNA 1 CYT C2' CD325B 2.06270 11.6110 0 -1.61700 1.10300 45 DNA 1 CYT DC2' DRUD -2.20670 0.400000 0 0.00000 0.00000 46 DNA 1 CYT H2'' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 47 DNA 1 CYT H2' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 48 DNA 1 CYT C3' CD315B 2.14820 11.6110 0 -1.64200 0.862000 49 DNA 1 CYT DC3' DRUD -2.22370 0.400000 0 0.00000 0.00000 50 DNA 1 CYT H3' HDA1R5 0.260000E-01 1.00800 0 0.00000 0.00000 51 DNA 1 CYT O3' OD30BN 1.17720 15.5994 0 -0.901000 0.181000 52 DNA 1 CYT DO3' DRUD -1.64720 0.400000 0 0.00000 0.00000 53 DNA 2 GUA P PD1AN 2.90360 30.5740 0 -0.974000 2.09800 54 DNA 2 GUA DP DRUD -1.71260 0.400000 0 0.00000 0.00000 55 DNA 2 GUA O1P OD2C2C 0.898400 15.5994 0 -0.931000 1.08300 56 DNA 2 GUA DO1P DRUD -1.67440 0.400000 0 0.00000 0.00000 57 DNA 2 GUA O2P OD2C2C 0.898400 15.5994 0 -0.931000 1.08300 58 DNA 2 GUA DO2P DRUD -1.67440 0.400000 0 0.00000 0.00000 59 DNA 2 GUA O5' OD30BN 1.17720 15.5994 0 -0.901000 0.181000 60 DNA 2 GUA DO5' DRUD -1.64720 0.400000 0 0.00000 0.00000 61 DNA 2 GUA C5' CD32C 2.42220 11.6110 0 -1.64200 0.862000 62 DNA 2 GUA DC5' DRUD -2.22370 0.400000 0 0.00000 0.00000 63 DNA 2 GUA H5' HDA2A 0.260000E-01 1.00800 0 0.00000 0.00000 64 DNA 2 GUA H5'' HDA2A 0.260000E-01 1.00800 0 0.00000 0.00000 65 DNA 2 GUA N9 ND2R5F 1.82490 13.6070 0 -0.880000 1.35100 66 DNA 2 GUA DN9 DRUD -1.62790 0.400000 0 0.00000 0.00000 67 DNA 2 GUA C4 CD2R6F 2.17410 11.6110 0 -1.25900 0.797000 68 DNA 2 GUA DC4 DRUD -1.94710 0.400000 0 0.00000 0.00000 69 DNA 2 GUA N3 ND2R6B 1.52370 13.6070 0 -0.771000 0.865000 70 DNA 2 GUA DN3 DRUD -1.52370 0.400000 0 0.00000 0.00000 71 DNA 2 GUA LP3 LPDNA1 -0.459000 0.00000 -1 0.00000 0.00000 72 DNA 2 GUA C2 CD2R6C 2.41450 11.6110 0 -1.10900 1.62800 73 DNA 2 GUA DC2 DRUD -1.82750 0.400000 0 0.00000 0.00000 74 DNA 2 GUA N1 ND2R6C 1.80700 13.6070 0 -1.56800 0.271000 75 DNA 2 GUA DN1 DRUD -2.17300 0.400000 0 0.00000 0.00000 76 DNA 2 GUA H1 HDP1A 0.287000 1.00800 0 0.00000 0.00000 77 DNA 2 GUA N2 ND2B1 1.32020 13.6070 0 -1.40400 0.298000 78 DNA 2 GUA DN2 DRUD -2.05620 0.400000 0 0.00000 0.00000 79 DNA 2 GUA H21 HDP1A 0.327000 1.00800 0 0.00000 0.00000 80 DNA 2 GUA H22 HDP1A 0.327000 1.00800 0 0.00000 0.00000 81 DNA 2 GUA C6 CD2O4A 1.95720 11.6110 0 -0.943000 1.94000 82 DNA 2 GUA DC6 DRUD -1.68520 0.400000 0 0.00000 0.00000 83 DNA 2 GUA O6 OD2C1B 1.36310 15.5994 0 -0.617000 1.53900 84 DNA 2 GUA DO6 DRUD -1.36310 0.400000 0 0.00000 0.00000 85 DNA 2 GUA LP6A LPDNA1 -0.259000 0.00000 -1 0.00000 0.00000 86 DNA 2 GUA LP6B LPDNA1 -0.138000 0.00000 -1 0.00000 0.00000 87 DNA 2 GUA C5 CD2R6F 2.32440 11.6110 0 -1.78800 1.03300 88 DNA 2 GUA DC5 DRUD -2.32040 0.400000 0 0.00000 0.00000 89 DNA 2 GUA N7 ND2R5E 1.39910 13.6070 0 -0.650000 0.946000 90 DNA 2 GUA DN7 DRUD -1.39910 0.400000 0 0.00000 0.00000 91 DNA 2 GUA LP7 LPDNA1 -0.322000 0.00000 -1 0.00000 0.00000 92 DNA 2 GUA C8 CD2R5F 1.96000 11.6110 0 -1.42700 1.30900 93 DNA 2 GUA DC8 DRUD -2.07300 0.400000 0 0.00000 0.00000 94 DNA 2 GUA H8 HDR5B 0.165000 1.00800 0 0.00000 0.00000 95 DNA 2 GUA C4' CD315B 2.31880 11.6110 0 -1.56200 1.10300 96 DNA 2 GUA DC4' DRUD -2.16880 0.400000 0 0.00000 0.00000 97 DNA 2 GUA H4' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 98 DNA 2 GUA O4' OD305A 1.36420 15.5994 0 -0.618000 1.54500 99 DNA 2 GUA DO4' DRUD -1.36420 0.400000 0 0.00000 0.00000 100 DNA 2 GUA LPRA LPD -0.152000 0.00000 -1 0.00000 0.00000 101 DNA 2 GUA LPRB LPD -0.152000 0.00000 -1 0.00000 0.00000 102 DNA 2 GUA LPX LPD 0.00000 0.00000 -1 0.00000 0.00000 103 DNA 2 GUA C1' CD315A 2.31280 11.6110 0 -1.56200 1.10300 104 DNA 2 GUA DC1' DRUD -2.16880 0.400000 0 0.00000 0.00000 105 DNA 2 GUA H1' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 106 DNA 2 GUA C2' CD325B 2.06270 11.6110 0 -1.61700 1.10300 107 DNA 2 GUA DC2' DRUD -2.20670 0.400000 0 0.00000 0.00000 108 DNA 2 GUA H2'' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 109 DNA 2 GUA H2' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 110 DNA 2 GUA C3' CD315B 2.14820 11.6110 0 -1.64200 0.862000 111 DNA 2 GUA DC3' DRUD -2.22370 0.400000 0 0.00000 0.00000 112 DNA 2 GUA H3' HDA1R5 0.260000E-01 1.00800 0 0.00000 0.00000 113 DNA 2 GUA O3' OD30BN 1.17720 15.5994 0 -0.901000 0.181000 114 DNA 2 GUA DO3' DRUD -1.64720 0.400000 0 0.00000 0.00000 115 DNA 3 CYT P PD1AN 2.90360 30.5740 0 -0.974000 2.09800 116 DNA 3 CYT DP DRUD -1.71260 0.400000 0 0.00000 0.00000 117 DNA 3 CYT O1P OD2C2C 0.898400 15.5994 0 -0.931000 1.08300 118 DNA 3 CYT DO1P DRUD -1.67440 0.400000 0 0.00000 0.00000 119 DNA 3 CYT O2P OD2C2C 0.898400 15.5994 0 -0.931000 1.08300 120 DNA 3 CYT DO2P DRUD -1.67440 0.400000 0 0.00000 0.00000 121 DNA 3 CYT O5' OD30BN 1.17720 15.5994 0 -0.901000 0.181000 122 DNA 3 CYT DO5' DRUD -1.64720 0.400000 0 0.00000 0.00000 123 DNA 3 CYT C5' CD32C 2.42220 11.6110 0 -1.64200 0.862000 124 DNA 3 CYT DC5' DRUD -2.22370 0.400000 0 0.00000 0.00000 125 DNA 3 CYT H5' HDA2A 0.260000E-01 1.00800 0 0.00000 0.00000 126 DNA 3 CYT H5'' HDA2A 0.260000E-01 1.00800 0 0.00000 0.00000 127 DNA 3 CYT N1 ND2R6C 1.81230 13.6070 0 -1.11000 0.822000 128 DNA 3 CYT DN1 DRUD -1.82830 0.400000 0 0.00000 0.00000 129 DNA 3 CYT C6 CD2R6H 2.15790 11.6110 0 -1.75200 2.00400 130 DNA 3 CYT DC6 DRUD -2.29690 0.400000 0 0.00000 0.00000 131 DNA 3 CYT H6 HDR6B 0.251000 1.00800 0 0.00000 0.00000 132 DNA 3 CYT C2 CD2O4A 2.55030 11.6110 0 -1.58000 2.06400 133 DNA 3 CYT DC2 DRUD -2.18130 0.400000 0 0.00000 0.00000 134 DNA 3 CYT O2 OD2C1B 1.42990 15.5994 0 -0.679000 0.675000 135 DNA 3 CYT DO2 DRUD -1.42990 0.400000 0 0.00000 0.00000 136 DNA 3 CYT LP2A LPDNA1 -0.180000 0.00000 -1 0.00000 0.00000 137 DNA 3 CYT LP2B LPDNA1 -0.266000 0.00000 -1 0.00000 0.00000 138 DNA 3 CYT N3 ND2R6B 1.23810 13.6070 0 -0.509000 0.737000 139 DNA 3 CYT DN3 DRUD -1.23810 0.400000 0 0.00000 0.00000 140 DNA 3 CYT LP3 LPDNA1 -0.491000 0.00000 -1 0.00000 0.00000 141 DNA 3 CYT C4 CD2R6B 2.43030 11.6110 0 -1.14300 1.24500 142 DNA 3 CYT DC4 DRUD -1.85530 0.400000 0 0.00000 0.00000 143 DNA 3 CYT N4 ND2B1 1.56610 13.6070 0 -1.62200 0.277000 144 DNA 3 CYT DN4 DRUD -2.21010 0.400000 0 0.00000 0.00000 145 DNA 3 CYT H41 HDP1A 0.346000 1.00800 0 0.00000 0.00000 146 DNA 3 CYT H42 HDP1A 0.346000 1.00800 0 0.00000 0.00000 147 DNA 3 CYT C5 CD2R6J 2.08510 11.6110 0 -1.85600 0.783000 148 DNA 3 CYT DC5 DRUD -2.36410 0.400000 0 0.00000 0.00000 149 DNA 3 CYT H5 HDR6A 0.128000 1.00800 0 0.00000 0.00000 150 DNA 3 CYT C4' CD315B 2.31880 11.6110 0 -1.56200 1.10300 151 DNA 3 CYT DC4' DRUD -2.16880 0.400000 0 0.00000 0.00000 152 DNA 3 CYT H4' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 153 DNA 3 CYT O4' OD305A 1.36420 15.5994 0 -0.618000 1.54500 154 DNA 3 CYT DO4' DRUD -1.36420 0.400000 0 0.00000 0.00000 155 DNA 3 CYT LPRA LPD -0.152000 0.00000 -1 0.00000 0.00000 156 DNA 3 CYT LPRB LPD -0.152000 0.00000 -1 0.00000 0.00000 157 DNA 3 CYT LPX LPD 0.00000 0.00000 -1 0.00000 0.00000 158 DNA 3 CYT C1' CD315A 2.31280 11.6110 0 -1.56200 1.10300 159 DNA 3 CYT DC1' DRUD -2.16880 0.400000 0 0.00000 0.00000 160 DNA 3 CYT H1' HDA1R5 0.550000E-01 1.00800 0 0.00000 0.00000 161 DNA 3 CYT C2' CD325B 2.06270 11.6110 0 -1.61700 1.10300 162 DNA 3 CYT DC2' DRUD -2.20670 0.400000 0 0.00000 0.00000 163 DNA 3 CYT H2'' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 164 DNA 3 CYT H2' HDA2R5 0.720000E-01 1.00800 0 0.00000 0.00000 165 DNA 3 CYT C3' CD315B 1.93390 11.6110 0 -1.24200 1.10300 166 DNA 3 CYT DC3' DRUD -1.93390 0.400000 0 0.00000 0.00000 167 DNA 3 CYT H3' HDA1R5 0.100000 1.00800 0 0.00000 0.00000 168 DNA 3 CYT O3' OD31G 1.37520 15.5990 0 -0.628000 0.181000 169 DNA 3 CYT DO3' DRUD -1.37520 0.400000 0 0.00000 0.00000 170 DNA 3 CYT H3T HDP1A 0.260000 1.00800 0 0.00000 0.00000 171 DNA 3 CYT LP3A LPD -0.230000 0.00000 -1 0.00000 0.00000 172 DNA 3 CYT LP3B LPD -0.230000 0.00000 -1 0.00000 0.00000 173 SOD 1 SOD SOD SODD 1.68760 22.6000 0 -0.157000 1.30000 174 SOD 1 SOD DSOD DRUD -0.687600 0.400000 0 0.00000 0.00000 175 SOD 2 SOD SOD SODD 1.68760 22.6000 0 -0.157000 1.30000 176 SOD 2 SOD DSOD DRUD -0.687600 0.400000 0 0.00000 0.00000 180 !NBOND: bonds 2 3 4 5 2 1 2 8 2 9 10 11 12 13 15 16 17 18 21 22 24 25 26 27 30 31 33 34 36 37 41 42 44 45 48 49 51 52 10 15 15 21 21 24 24 30 30 12 12 10 15 17 24 26 26 28 26 29 30 32 12 14 19 17 20 17 23 21 10 41 41 43 41 44 44 46 44 48 48 50 48 51 48 33 33 36 36 41 33 4 33 35 4 6 4 7 4 2 51 53 36 38 36 39 36 40 53 54 55 56 57 58 59 60 61 62 65 66 67 68 69 70 72 73 74 75 77 78 81 82 83 84 87 88 89 90 92 93 95 96 98 99 103 104 106 107 110 111 113 114 65 67 67 69 69 72 72 74 74 81 81 87 87 67 65 92 92 89 87 89 92 94 81 83 74 76 72 77 77 79 77 80 71 69 91 89 85 83 86 83 65 103 103 105 103 106 106 108 106 110 110 112 110 113 110 95 95 98 98 103 95 61 95 97 61 63 61 64 61 59 59 53 53 55 53 57 113 115 98 100 98 101 98 102 115 116 117 118 119 120 121 122 123 124 127 128 129 130 132 133 134 135 138 139 141 142 143 144 147 148 150 151 153 154 158 159 161 162 165 166 168 169 127 132 132 138 138 141 141 147 147 129 129 127 132 134 141 143 143 145 143 146 147 149 129 131 136 134 137 134 140 138 127 158 158 160 158 161 161 163 161 165 165 167 165 168 165 150 150 153 153 158 150 123 150 152 123 125 123 126 123 121 121 115 115 117 115 119 153 155 153 156 153 157 168 170 168 171 168 172 44 47 106 109 161 164 173 174 175 176 175 !NTHETA: angles 1 2 4 2 4 6 2 4 7 2 4 33 6 4 7 6 4 33 7 4 33 12 10 15 12 10 41 15 10 41 10 12 14 10 12 30 14 12 30 10 15 17 10 15 21 17 15 21 15 21 24 21 24 26 21 24 30 26 24 30 24 26 28 24 26 29 28 26 29 12 30 24 12 30 32 24 30 32 4 33 35 4 33 36 4 33 48 35 33 36 35 33 48 36 33 48 33 36 41 10 41 36 10 41 43 10 41 44 36 41 43 36 41 44 43 41 44 41 44 46 41 44 47 41 44 48 46 44 47 46 44 48 47 44 48 33 48 44 33 48 50 33 48 51 44 48 50 44 48 51 50 48 51 48 51 53 51 53 55 51 53 57 51 53 59 55 53 57 55 53 59 57 53 59 53 59 61 59 61 63 59 61 64 59 61 95 63 61 64 63 61 95 64 61 95 67 65 92 67 65 103 92 65 103 65 67 69 65 67 87 69 67 87 67 69 72 69 72 74 69 72 77 74 72 77 72 74 76 72 74 81 76 74 81 72 77 79 72 77 80 79 77 80 74 81 83 74 81 87 83 81 87 67 87 81 67 87 89 81 87 89 87 89 92 65 92 89 65 92 94 89 92 94 61 95 97 61 95 98 61 95 110 97 95 98 97 95 110 98 95 110 95 98 103 65 103 98 65 103 105 65 103 106 98 103 105 98 103 106 105 103 106 103 106 108 103 106 109 103 106 110 108 106 109 108 106 110 109 106 110 95 110 106 95 110 112 95 110 113 106 110 112 106 110 113 112 110 113 110 113 115 113 115 117 113 115 119 113 115 121 117 115 119 117 115 121 119 115 121 115 121 123 121 123 125 121 123 126 121 123 150 125 123 126 125 123 150 126 123 150 129 127 132 129 127 158 132 127 158 127 129 131 127 129 147 131 129 147 127 132 134 127 132 138 134 132 138 132 138 141 138 141 143 138 141 147 143 141 147 141 143 145 141 143 146 145 143 146 129 147 141 129 147 149 141 147 149 123 150 152 123 150 153 123 150 165 152 150 153 152 150 165 153 150 165 150 153 158 127 158 153 127 158 160 127 158 161 153 158 160 153 158 161 160 158 161 158 161 163 158 161 164 158 161 165 163 161 164 163 161 165 164 161 165 150 165 161 150 165 167 150 165 168 161 165 167 161 165 168 167 165 168 165 168 170 258 !NPHI: dihedrals 1 2 4 6 1 2 4 7 1 2 4 33 2 4 33 35 2 4 33 36 2 4 33 48 4 33 36 41 4 33 48 44 4 33 48 50 4 33 48 51 6 4 33 35 6 4 33 36 6 4 33 48 7 4 33 35 7 4 33 36 7 4 33 48 10 12 30 24 10 12 30 32 10 15 21 24 10 41 36 33 10 41 44 46 10 41 44 47 10 41 44 48 12 10 15 17 12 10 15 21 12 10 41 36 12 10 41 43 12 10 41 44 12 30 24 21 12 30 24 26 14 12 10 15 14 12 10 41 14 12 30 24 14 12 30 32 15 10 12 30 15 10 41 36 15 10 41 43 15 10 41 44 15 21 24 26 15 21 24 30 17 15 10 41 17 15 21 24 21 15 10 41 21 24 26 28 21 24 26 29 21 24 30 32 26 24 30 32 28 26 24 30 29 26 24 30 30 12 10 41 33 36 41 43 33 36 41 44 33 48 44 41 33 48 44 46 33 48 44 47 33 48 51 53 35 33 36 41 35 33 48 44 35 33 48 50 35 33 48 51 36 33 48 44 36 33 48 50 36 33 48 51 36 41 44 46 36 41 44 47 36 41 44 48 41 36 33 48 41 44 48 50 41 44 48 51 43 41 44 46 43 41 44 47 43 41 44 48 44 48 51 53 46 44 48 50 46 44 48 51 47 44 48 50 47 44 48 51 48 51 53 55 48 51 53 57 48 51 53 59 50 48 51 53 51 53 59 61 53 59 61 63 53 59 61 64 53 59 61 95 55 53 59 61 57 53 59 61 59 61 95 97 59 61 95 98 59 61 95 110 61 95 98 103 61 95 110 106 61 95 110 112 61 95 110 113 63 61 95 97 63 61 95 98 63 61 95 110 64 61 95 97 64 61 95 98 64 61 95 110 65 67 69 72 65 67 87 81 65 67 87 89 65 92 89 87 65 103 98 95 65 103 106 108 65 103 106 109 65 103 106 110 67 65 92 89 67 65 92 94 67 65 103 98 67 65 103 105 67 65 103 106 67 69 72 74 67 69 72 77 67 87 81 74 67 87 81 83 67 87 89 92 69 67 65 92 69 67 65 103 69 67 87 81 69 67 87 89 69 72 74 76 69 72 74 81 69 72 77 79 69 72 77 80 72 69 67 87 72 74 81 83 72 74 81 87 74 72 77 79 74 72 77 80 74 81 87 89 76 74 72 77 76 74 81 83 76 74 81 87 77 72 74 81 81 87 89 92 83 81 87 89 87 67 65 92 87 67 65 103 87 89 92 94 89 92 65 103 92 65 103 98 92 65 103 105 92 65 103 106 94 92 65 103 95 98 103 105 95 98 103 106 95 110 106 103 95 110 106 108 95 110 106 109 95 110 113 115 97 95 98 103 97 95 110 106 97 95 110 112 97 95 110 113 98 95 110 106 98 95 110 112 98 95 110 113 98 103 106 108 98 103 106 109 98 103 106 110 103 98 95 110 103 106 110 112 103 106 110 113 105 103 106 108 105 103 106 109 105 103 106 110 106 110 113 115 108 106 110 112 108 106 110 113 109 106 110 112 109 106 110 113 110 113 115 117 110 113 115 119 110 113 115 121 112 110 113 115 113 115 121 123 115 121 123 125 115 121 123 126 115 121 123 150 117 115 121 123 119 115 121 123 121 123 150 152 121 123 150 153 121 123 150 165 123 150 153 158 123 150 165 161 123 150 165 167 123 150 165 168 125 123 150 152 125 123 150 153 125 123 150 165 126 123 150 152 126 123 150 153 126 123 150 165 127 129 147 141 127 129 147 149 127 132 138 141 127 158 153 150 127 158 161 163 127 158 161 164 127 158 161 165 129 127 132 134 129 127 132 138 129 127 158 153 129 127 158 160 129 127 158 161 129 147 141 138 129 147 141 143 131 129 127 132 131 129 127 158 131 129 147 141 131 129 147 149 132 127 129 147 132 127 158 153 132 127 158 160 132 127 158 161 132 138 141 143 132 138 141 147 134 132 127 158 134 132 138 141 138 132 127 158 138 141 143 145 138 141 143 146 138 141 147 149 143 141 147 149 145 143 141 147 146 143 141 147 147 129 127 158 150 153 158 160 150 153 158 161 150 165 161 158 150 165 161 163 150 165 161 164 150 165 168 170 152 150 153 158 152 150 165 161 152 150 165 167 152 150 165 168 153 150 165 161 153 150 165 167 153 150 165 168 153 158 161 163 153 158 161 164 153 158 161 165 158 153 150 165 158 161 165 167 158 161 165 168 160 158 161 163 160 158 161 164 160 158 161 165 161 165 168 170 163 161 165 167 163 161 165 168 164 161 165 167 164 161 165 168 167 165 168 170 9 !NIMPHI: impropers 15 10 21 17 24 21 30 26 26 24 28 29 72 69 74 77 81 74 87 83 77 79 72 80 132 127 138 134 141 138 147 143 143 141 145 146 9 !NDON: donors 2 1 26 28 26 29 74 76 77 79 77 80 143 145 143 146 168 170 20 !NACC: acceptors 2 0 17 15 21 0 36 0 51 0 55 53 57 53 59 0 69 0 83 81 89 0 98 0 113 0 117 115 119 115 121 0 134 132 138 0 153 0 168 0 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19 0 !NGRP NST2 0 1 0 9 1 0 32 2 0 43 1 0 47 2 0 50 2 0 52 2 0 64 1 0 94 2 0 105 1 0 109 2 0 112 2 0 114 2 0 126 1 0 149 2 0 160 1 0 164 2 0 172 2 0 174 2 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 1 1 1 1 1 1 1 1 1 1 1 1 23 92 !NUMLP NUMLPH 3 1 F 0.350000 110.000 91.0000 3 5 F 0.350000 110.000 269.000 3 9 F 0.350000 110.000 180.000 3 13 F 0.350000 110.000 180.000 3 17 F -0.350000 179.990 179.990 3 21 F -0.350000 110.000 90.0000 3 25 F -0.350000 110.000 270.000 3 29 F -0.100000 0.00000 0.00000 3 33 F -0.350000 179.990 179.990 3 37 F 0.350000 110.000 180.000 3 41 F 0.350000 110.000 180.000 3 45 F -0.350000 179.990 179.990 3 49 F -0.350000 110.000 90.0000 3 53 F -0.350000 110.000 270.000 3 57 F -0.100000 0.00000 0.00000 3 61 F 0.350000 110.000 180.000 3 65 F 0.350000 110.000 180.000 3 69 F -0.350000 179.990 179.990 3 73 F -0.350000 110.000 90.0000 3 77 F -0.350000 110.000 270.000 3 81 F -0.100000 0.00000 0.00000 3 85 F 0.350000 110.000 91.0000 3 89 F 0.350000 110.000 269.000 8 2 4 1 9 2 4 1 19 17 15 10 20 17 15 21 23 21 15 24 38 36 41 33 39 36 41 33 40 36 41 33 71 69 72 67 85 83 81 74 86 83 81 87 91 89 87 92 100 98 103 95 101 98 103 95 102 98 103 95 136 134 132 127 137 134 132 138 140 138 132 141 155 153 158 150 156 153 158 150 157 153 158 150 171 168 165 170 172 168 165 170 20 !NUMANISO 102.800 -102.758 13.8746 256.226 -51.3020 -38.6603 0.227374E-12 -257.540 118.812 0.00000 -153.395 62.4930 0.227374E-12 -257.540 118.812 256.226 -51.3020 -38.6603 0.227374E-12 -257.540 118.812 0.00000 -153.395 62.4930 142.857 476.190 -142.857 476.190 142.857 -142.857 476.190 142.857 -142.857 256.226 -51.3020 -38.6603 0.227374E-12 -257.540 118.812 0.00000 -153.395 62.4930 142.857 476.190 -142.857 476.190 142.857 -142.857 476.190 142.857 -142.857 102.800 -102.758 13.8746 142.857 476.190 -142.857 142.857 476.190 -142.857 2 4 8 9 17 15 10 21 21 23 24 15 36 40 38 39 69 71 67 72 83 81 87 74 89 91 92 87 98 102 100 101 59 55 51 57 55 53 59 51 57 53 51 59 134 132 127 138 138 140 141 132 153 157 155 156 121 117 113 119 117 115 121 113 119 115 113 121 168 165 171 172 51 57 59 55 113 119 121 117 0 !NCRTERM: cross-terms