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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-09-26 22:33:17
- rdjiij
- Member
- Registered: 2023-03-15
- Posts: 13
SEWARD crashes without error printout
Dear developers,
in a simple QM/MM calculation, the programs crashes immediately after the start of the &SEWARD module, which uses RICD for two electron integrals. Files .err and .out do not report much. I only figured out that it is related to the RI-cholesky code, as the calculation proceeds if I comment out "ricd" in &GATEWAY.
I am able to run the code with Molcas8.1 and Molcas8.4, but I get this error with any OpenMolcas version, including 23.06. Also, the error is not there anymore if I change basis set or change from acCD to aCD approach for the cholesky decomposition.
It feels like the error could be related to the calculation being QM/MM, as if I take the QM part and run this calculation in gas-phase, I have no errors. AFAIK, QM/MM interaction is taken care of later by the &ESPF code which modifies the 1e-Hamiltonian.
I attach all files that I used for reproducibility ( file.xyz, file.key, file.input, MM parameters file ) + error and output file.
Do you have any suggestion to debug this problem? Thank you in advance.
My input is the following:
>>> COPY $InpDir/$Project.xyz $WorkDir/$Project.xyz
>>> COPY $InpDir/$Project.key $WorkDir/$Project.key
>>> COPY $InpDir/amber.prm $WorkDir/
&GATEWAY
tinker
basis=6-31G*
group=nosym
ricd
&SEWARD
doanaKEY file:
parameters amber.prm
QMMM 300
MM 741
MM 742
MM 743
MM 744
MM 745
MM 746
MM 747
MM 748
MM 749
MM 750
MM 751
MM 752
MM 753
MM 754
MM 755
MM 756
MM 757
MM 758
MM 759
MM 760
MM 801
MM 802
MM 803
MM 804
MM 805
MM 806
MM 807
MM 808
MM 809
MM 810
MM 811
MM 812
MM 813
MM 814
MM 815
MM 816
MM 817
MM 818
MM 819
MM 820
MM 821
MM 822
MM 823
MM 824
MM 825
MM 826
MM 827
MM 828
MM 829
MM 830
MM 831
MM 832
MM 833
MM 834
MM 835
MM 836
MM 837
MM 838
MM 839
MM 840
MM 881
MM 882
MM 883
MM 884
MM 885
MM 886
MM 887
MM 888
MM 889
MM 890
MM 891
MM 892
MM 893
MM 894
MM 895
MM 896
MM 897
MM 898
MM 899
MM 900
MM 1161
MM 1162
MM 1163
MM 1164
MM 1165
MM 1166
MM 1167
MM 1168
MM 1169
MM 1170
MM 1171
MM 1172
MM 1173
MM 1174
MM 1175
MM 1176
MM 1177
MM 1178
MM 1179
MM 1180
MM 1181
MM 1182
MM 1183
MM 1184
MM 1185
MM 1186
MM 1187
MM 1188
MM 1189
MM 1190
MM 1191
MM 1192
MM 1193
MM 1194
MM 1195
MM 1196
MM 1197
MM 1198
MM 1199
MM 1200
MM 1201
MM 1202
MM 1203
MM 1204
MM 1205
MM 1206
MM 1207
MM 1208
MM 1209
MM 1210
MM 1211
MM 1212
MM 1213
MM 1214
MM 1215
MM 1216
MM 1217
MM 1218
MM 1219
MM 1220
MM 1221
MM 1222
MM 1223
MM 1224
MM 1225
MM 1226
MM 1227
MM 1228
MM 1229
MM 1230
MM 1231
MM 1232
MM 1233
MM 1234
MM 1235
MM 1236
MM 1237
MM 1238
MM 1239
MM 1240
MM 1241
MM 1242
MM 1243
MM 1244
MM 1245
MM 1246
MM 1247
MM 1248
MM 1249
MM 1250
MM 1251
MM 1252
MM 1253
MM 1254
MM 1255
MM 1256
MM 1257
MM 1258
MM 1259
MM 1260
QM 1261
QM 1262
QM 1263
QM 1264
QM 1265
QM 1266
QM 1267
QM 1268
QM 1269
QM 1270
QM 1271
QM 1272
QM 1273
QM 1274
QM 1275
QM 1276
QM 1277
QM 1278
QM 1279
QM 1280
QM 1281
QM 1282
QM 1283
QM 1284
QM 1285
QM 1286
QM 1287
QM 1288
QM 1289
QM 1290
QM 1291
QM 1292
QM 1293
QM 1294
QM 1295
QM 1296
QM 1297
QM 1298
QM 1299
QM 1300
MM 1301
MM 1302
MM 1303
MM 1304
MM 1305
MM 1306
MM 1307
MM 1308
MM 1309
MM 1310
MM 1311
MM 1312
MM 1313
MM 1314
MM 1315
MM 1316
MM 1317
MM 1318
MM 1319
MM 1320
MM 1341
MM 1342
MM 1343
MM 1344
MM 1345
MM 1346
MM 1347
MM 1348
MM 1349
MM 1350
MM 1351
MM 1352
MM 1353
MM 1354
MM 1355
MM 1356
MM 1357
MM 1358
MM 1359
MM 1360
MM 1361
MM 1362
MM 1363
MM 1364
MM 1365
MM 1366
MM 1367
MM 1368
MM 1369
MM 1370
MM 1371
MM 1372
MM 1373
MM 1374
MM 1375
MM 1376
MM 1377
MM 1378
MM 1379
MM 1380
MM 1661
MM 1662
MM 1663
MM 1664
MM 1665
MM 1666
MM 1667
MM 1668
MM 1669
MM 1670
MM 1671
MM 1672
MM 1673
MM 1674
MM 1675
MM 1676
MM 1677
MM 1678
MM 1679
MM 1680
QMMM-MICROITERATION ON
ACTIVE 741
ACTIVE 742
ACTIVE 743
ACTIVE 744
ACTIVE 745
ACTIVE 746
ACTIVE 747
ACTIVE 748
ACTIVE 749
ACTIVE 750
ACTIVE 751
ACTIVE 752
ACTIVE 753
ACTIVE 754
ACTIVE 755
ACTIVE 756
ACTIVE 757
ACTIVE 758
ACTIVE 759
ACTIVE 760
ACTIVE 801
ACTIVE 802
ACTIVE 803
ACTIVE 804
ACTIVE 805
ACTIVE 806
ACTIVE 807
ACTIVE 808
ACTIVE 809
ACTIVE 810
ACTIVE 811
ACTIVE 812
ACTIVE 813
ACTIVE 814
ACTIVE 815
ACTIVE 816
ACTIVE 817
ACTIVE 818
ACTIVE 819
ACTIVE 820
ACTIVE 821
ACTIVE 822
ACTIVE 823
ACTIVE 824
ACTIVE 825
ACTIVE 826
ACTIVE 827
ACTIVE 828
ACTIVE 829
ACTIVE 830
ACTIVE 831
ACTIVE 832
ACTIVE 833
ACTIVE 834
ACTIVE 835
ACTIVE 836
ACTIVE 837
ACTIVE 838
ACTIVE 839
ACTIVE 840
ACTIVE 881
ACTIVE 882
ACTIVE 883
ACTIVE 884
ACTIVE 885
ACTIVE 886
ACTIVE 887
ACTIVE 888
ACTIVE 889
ACTIVE 890
ACTIVE 891
ACTIVE 892
ACTIVE 893
ACTIVE 894
ACTIVE 895
ACTIVE 896
ACTIVE 897
ACTIVE 898
ACTIVE 899
ACTIVE 900
ACTIVE 1161
ACTIVE 1162
ACTIVE 1163
ACTIVE 1164
ACTIVE 1165
ACTIVE 1166
ACTIVE 1167
ACTIVE 1168
ACTIVE 1169
ACTIVE 1170
ACTIVE 1171
ACTIVE 1172
ACTIVE 1173
ACTIVE 1174
ACTIVE 1175
ACTIVE 1176
ACTIVE 1177
ACTIVE 1178
ACTIVE 1179
ACTIVE 1180
ACTIVE 1181
ACTIVE 1182
ACTIVE 1183
ACTIVE 1184
ACTIVE 1185
ACTIVE 1186
ACTIVE 1187
ACTIVE 1188
ACTIVE 1189
ACTIVE 1190
ACTIVE 1191
ACTIVE 1192
ACTIVE 1193
ACTIVE 1194
ACTIVE 1195
ACTIVE 1196
ACTIVE 1197
ACTIVE 1198
ACTIVE 1199
ACTIVE 1200
ACTIVE 1201
ACTIVE 1202
ACTIVE 1203
ACTIVE 1204
ACTIVE 1205
ACTIVE 1206
ACTIVE 1207
ACTIVE 1208
ACTIVE 1209
ACTIVE 1210
ACTIVE 1211
ACTIVE 1212
ACTIVE 1213
ACTIVE 1214
ACTIVE 1215
ACTIVE 1216
ACTIVE 1217
ACTIVE 1218
ACTIVE 1219
ACTIVE 1220
ACTIVE 1221
ACTIVE 1222
ACTIVE 1223
ACTIVE 1224
ACTIVE 1225
ACTIVE 1226
ACTIVE 1227
ACTIVE 1228
ACTIVE 1229
ACTIVE 1230
ACTIVE 1231
ACTIVE 1232
ACTIVE 1233
ACTIVE 1234
ACTIVE 1235
ACTIVE 1236
ACTIVE 1237
ACTIVE 1238
ACTIVE 1239
ACTIVE 1240
ACTIVE 1241
ACTIVE 1242
ACTIVE 1243
ACTIVE 1244
ACTIVE 1245
ACTIVE 1246
ACTIVE 1247
ACTIVE 1248
ACTIVE 1249
ACTIVE 1250
ACTIVE 1251
ACTIVE 1252
ACTIVE 1253
ACTIVE 1254
ACTIVE 1255
ACTIVE 1256
ACTIVE 1257
ACTIVE 1258
ACTIVE 1259
ACTIVE 1260
ACTIVE 1261
ACTIVE 1262
ACTIVE 1263
ACTIVE 1264
ACTIVE 1265
ACTIVE 1266
ACTIVE 1267
ACTIVE 1268
ACTIVE 1269
ACTIVE 1270
ACTIVE 1271
ACTIVE 1272
ACTIVE 1273
ACTIVE 1274
ACTIVE 1275
ACTIVE 1276
ACTIVE 1277
ACTIVE 1278
ACTIVE 1279
ACTIVE 1280
ACTIVE 1281
ACTIVE 1282
ACTIVE 1283
ACTIVE 1284
ACTIVE 1285
ACTIVE 1286
ACTIVE 1287
ACTIVE 1288
ACTIVE 1289
ACTIVE 1290
ACTIVE 1291
ACTIVE 1292
ACTIVE 1293
ACTIVE 1294
ACTIVE 1295
ACTIVE 1296
ACTIVE 1297
ACTIVE 1298
ACTIVE 1299
ACTIVE 1300
ACTIVE 1301
ACTIVE 1302
ACTIVE 1303
ACTIVE 1304
ACTIVE 1305
ACTIVE 1306
ACTIVE 1307
ACTIVE 1308
ACTIVE 1309
ACTIVE 1310
ACTIVE 1311
ACTIVE 1312
ACTIVE 1313
ACTIVE 1314
ACTIVE 1315
ACTIVE 1316
ACTIVE 1317
ACTIVE 1318
ACTIVE 1319
ACTIVE 1320
ACTIVE 1341
ACTIVE 1342
ACTIVE 1343
ACTIVE 1344
ACTIVE 1345
ACTIVE 1346
ACTIVE 1347
ACTIVE 1348
ACTIVE 1349
ACTIVE 1350
ACTIVE 1351
ACTIVE 1352
ACTIVE 1353
ACTIVE 1354
ACTIVE 1355
ACTIVE 1356
ACTIVE 1357
ACTIVE 1358
ACTIVE 1359
ACTIVE 1360
ACTIVE 1361
ACTIVE 1362
ACTIVE 1363
ACTIVE 1364
ACTIVE 1365
ACTIVE 1366
ACTIVE 1367
ACTIVE 1368
ACTIVE 1369
ACTIVE 1370
ACTIVE 1371
ACTIVE 1372
ACTIVE 1373
ACTIVE 1374
ACTIVE 1375
ACTIVE 1376
ACTIVE 1377
ACTIVE 1378
ACTIVE 1379
ACTIVE 1380
ACTIVE 1661
ACTIVE 1662
ACTIVE 1663
ACTIVE 1664
ACTIVE 1665
ACTIVE 1666
ACTIVE 1667
ACTIVE 1668
ACTIVE 1669
ACTIVE 1670
ACTIVE 1671
ACTIVE 1672
ACTIVE 1673
ACTIVE 1674
ACTIVE 1675
ACTIVE 1676
ACTIVE 1677
ACTIVE 1678
ACTIVE 1679
ACTIVE 1680Geometry (in Tinker format):
2320 geom.pdb MM2 parameters
1 O2 95.532000 66.122000 68.512000 2100 2
2 C 95.605000 65.941000 67.279000 2113 3 4 1
3 O2 94.600000 66.094000 66.520000 2100 2
4 CT 96.875000 65.307000 66.662000 2101 5 10 2 9
5 N3 96.687000 64.615000 65.331000 2102 6 8 7 4
6 H 96.441000 65.225000 64.565000 2103 5
7 H 95.917000 63.968000 65.422000 2103 5
8 H 97.546000 64.133000 65.107000 2103 5
9 H1 97.093000 64.489000 67.348000 2104 4
10 CT 98.074000 66.315000 66.707000 2105 13 12 4 11
11 HC 98.372000 66.571000 67.723000 2106 10
12 HC 98.911000 65.771000 66.270000 2106 10
13 CT 97.716000 67.589000 65.904000 2107 14 16 15 10
14 HC 97.668000 67.276000 64.861000 2108 13
15 HC 96.824000 68.161000 66.157000 2108 13
16 C 98.803000 68.573000 66.054000 2109 18 13 17
17 O 99.682000 68.480000 66.817000 2110 16
18 N 98.733000 69.564000 65.246000 2111 19 20 16
19 H 98.024000 69.634000 64.530000 2112 18
20 H 99.363000 70.334000 65.421000 2112 18
21 O2 95.670000 66.244000 73.509000 2100 22
22 C 95.702000 65.927000 72.330000 2113 23 24 21
23 O2 94.840000 66.267000 71.533000 2100 22
24 CT 97.004000 65.266000 71.788000 2101 25 30 22 29
25 N3 96.816000 64.614000 70.528000 2102 27 26 28 24
26 H 97.699000 64.341000 70.119000 2103 25
27 H 96.409000 65.360000 69.983000 2103 25
28 H 96.214000 63.815000 70.665000 2103 25
29 H1 97.227000 64.476000 72.505000 2104 24
30 CT 98.136000 66.343000 71.736000 2105 33 32 24 31
31 HC 98.163000 66.837000 72.707000 2106 30
32 HC 99.070000 65.821000 71.527000 2106 30
33 CT 97.835000 67.464000 70.797000 2107 34 36 35 30
34 HC 97.697000 67.142000 69.765000 2108 33
35 HC 96.844000 67.846000 71.043000 2108 33
36 C 98.754000 68.582000 70.965000 2109 38 33 37
37 O 99.723000 68.543000 71.706000 2110 36
38 N 98.537000 69.618000 70.228000 2111 39 40 36
39 H 97.717000 69.771000 69.659000 2112 38
40 H 99.268000 70.314000 70.212000 2112 38
41 O2 95.829000 66.386000 78.586000 2100 42
42 C 95.835000 65.950000 77.409000 2113 43 44 41
43 O2 94.783000 66.135000 76.701000 2100 42
44 CT 97.011000 65.350000 76.764000 2101 45 50 49 42
45 N3 96.737000 64.699000 75.421000 2102 46 48 47 44
46 H 96.256000 65.335000 74.801000 2103 45
47 H 96.097000 63.954000 75.655000 2103 45
48 H 97.566000 64.264000 75.043000 2103 45
49 H1 97.358000 64.511000 77.366000 2104 44
50 CT 98.088000 66.397000 76.625000 2105 53 52 44 51
51 HC 98.319000 66.750000 77.630000 2106 50
52 HC 98.986000 65.836000 76.365000 2106 50
53 CT 97.869000 67.645000 75.691000 2107 54 56 55 50
54 HC 97.824000 67.358000 74.640000 2108 53
55 HC 96.982000 68.193000 76.009000 2108 53
56 C 98.922000 68.749000 75.846000 2109 58 53 57
57 O 99.706000 68.839000 76.794000 2110 56
58 N 98.955000 69.604000 74.831000 2111 59 60 56
59 H 98.205000 69.511000 74.161000 2112 58
60 H 99.420000 70.483000 75.007000 2112 58
61 O2 95.826000 73.645000 63.768000 2100 62
62 C 95.715000 73.184000 62.600000 2113 64 63 61
63 O2 94.693000 73.376000 61.928000 2100 62
64 CT 97.045000 72.812000 61.908000 2101 65 70 69 62
65 N3 96.732000 72.318000 60.559000 2102 66 68 67 64
66 H 96.216000 72.881000 59.897000 2103 65
67 H 96.084000 71.563000 60.733000 2103 65
68 H 97.547000 71.942000 60.095000 2103 65
69 H1 97.411000 71.999000 62.535000 2104 64
70 CT 98.040000 74.043000 61.830000 2105 73 72 64 71
71 HC 98.271000 74.356000 62.848000 2106 70
72 HC 99.002000 73.664000 61.485000 2106 70
73 CT 97.731000 75.191000 60.923000 2107 74 76 75 70
74 HC 97.757000 74.883000 59.877000 2108 73
75 HC 96.763000 75.575000 61.244000 2108 73
76 C 98.654000 76.376000 61.088000 2109 78 73 77
77 O 99.479000 76.496000 61.948000 2110 76
78 N 98.543000 77.293000 60.159000 2111 79 80 76
79 H 97.966000 77.037000 59.370000 2112 78
80 H 99.212000 78.050000 60.137000 2112 78
81 O2 95.709000 73.842000 68.878000 2100 82
82 C 95.814000 73.618000 67.675000 2113 83 84 81
83 O2 94.982000 73.943000 66.838000 2100 82
84 CT 97.121000 73.067000 67.189000 2101 85 90 82 89
85 N3 96.957000 72.216000 65.998000 2102 86 88 87 84
86 H 96.534000 72.690000 65.213000 2103 85
87 H 96.401000 71.378000 66.088000 2103 85
88 H 97.871000 71.955000 65.656000 2103 85
89 H1 97.507000 72.404000 67.964000 2104 84
90 CT 98.220000 74.093000 66.915000 2105 93 92 84 91
91 HC 98.350000 74.555000 67.894000 2106 90
92 HC 99.073000 73.467000 66.654000 2106 90
93 CT 97.919000 75.189000 65.911000 2107 94 96 95 90
94 HC 98.011000 74.777000 64.906000 2108 93
95 HC 96.932000 75.604000 66.115000 2108 93
96 C 98.861000 76.432000 65.918000 2109 98 93 97
97 O 99.875000 76.327000 66.617000 2110 96
98 N 98.651000 77.414000 65.090000 2111 99 100 96
99 H 97.797000 77.370000 64.552000 2112 98
100 H 99.235000 78.213000 64.886000 2112 98
101 O2 95.567000 73.786000 73.787000 2100 102
102 C 95.662000 73.463000 72.651000 2113 103 104 101
103 O2 94.588000 73.546000 71.998000 2100 102
104 CT 96.914000 72.805000 72.075000 2101 105 110 102 109
105 N3 96.725000 72.117000 70.804000 2102 108 107 106 104
106 H 96.277000 71.231000 70.985000 2103 105
107 H 97.624000 71.948000 70.377000 2103 105
108 H 96.181000 72.695000 70.179000 2103 105
109 H1 97.310000 72.058000 72.764000 2104 104
110 CT 98.036000 73.903000 71.938000 2105 113 112 104 111
111 HC 98.190000 74.412000 72.890000 2106 110
112 HC 98.967000 73.424000 71.636000 2106 110
113 CT 97.711000 75.097000 71.074000 2107 114 116 115 110
114 HC 97.415000 74.848000 70.055000 2108 113
115 HC 96.832000 75.624000 71.446000 2108 113
116 C 98.758000 76.203000 71.104000 2109 118 113 117
117 O 99.602000 76.194000 72.002000 2110 116
118 N 98.726000 77.126000 70.236000 2111 119 120 116
119 H 97.946000 77.131000 69.594000 2112 118
120 H 99.427000 77.851000 70.287000 2112 118
121 O2 95.803000 73.579000 78.716000 2100 122
122 C 95.752000 73.239000 77.545000 2113 123 124 121
123 O2 94.727000 73.297000 76.854000 2100 122
124 CT 97.100000 72.800000 76.881000 2101 125 130 129 122
125 N3 96.923000 72.197000 75.563000 2102 127 128 126 124
126 H 96.567000 71.270000 75.749000 2103 125
127 H 97.743000 72.211000 74.973000 2103 125
128 H 96.239000 72.761000 75.078000 2103 125
129 H1 97.588000 72.028000 77.477000 2104 124
130 CT 98.039000 73.977000 76.869000 2105 133 132 124 131
131 HC 98.349000 74.377000 77.834000 2106 130
132 HC 98.995000 73.632000 76.474000 2106 130
133 CT 97.665000 75.151000 76.032000 2107 134 136 135 130
134 HC 97.509000 74.737000 75.036000 2108 133
135 HC 96.656000 75.500000 76.253000 2108 133
136 C 98.702000 76.261000 76.128000 2109 138 133 137
137 O 99.643000 76.151000 76.893000 2110 136
138 N 98.678000 77.287000 75.261000 2111 139 140 136
139 H 97.915000 77.424000 74.614000 2112 138
140 H 99.362000 78.024000 75.357000 2112 138
141 O2 95.681000 73.763000 83.651000 2100 142
142 C 95.772000 73.382000 82.464000 2113 143 144 141
143 O2 94.790000 73.666000 81.650000 2100 142
144 CT 97.033000 72.747000 81.949000 2101 145 150 142 149
145 N3 96.858000 71.969000 80.665000 2102 146 148 147 144
146 H 96.143000 72.466000 80.154000 2103 145
147 H 96.615000 71.012000 80.879000 2103 145
148 H 97.739000 71.953000 80.172000 2103 145
149 H1 97.439000 72.080000 82.710000 2104 144
150 CT 98.164000 73.750000 81.915000 2105 153 152 144 151
151 HC 98.350000 74.090000 82.934000 2106 150
152 HC 99.095000 73.308000 81.557000 2106 150
153 CT 97.832000 74.980000 81.004000 2107 154 156 155 150
154 HC 97.827000 74.677000 79.957000 2108 153
155 HC 96.876000 75.442000 81.249000 2108 153
156 C 98.891000 76.080000 81.099000 2109 158 153 157
157 O 99.873000 75.932000 81.876000 2110 156
158 N 98.777000 77.017000 80.250000 2111 159 160 156
159 H 97.983000 77.066000 79.627000 2112 158
160 H 99.481000 77.735000 80.153000 2112 158
161 O2 95.679000 81.459000 63.441000 2100 162
162 C 95.701000 81.132000 62.255000 2113 163 164 161
163 O2 94.666000 81.339000 61.542000 2100 162
164 CT 97.106000 80.574000 61.751000 2101 165 170 162 169
165 N3 97.026000 79.841000 60.463000 2102 167 166 168 164
166 H 97.931000 79.635000 60.065000 2103 165
167 H 96.394000 80.354000 59.865000 2103 165
168 H 96.653000 78.907000 60.557000 2103 165
169 H1 97.318000 79.813000 62.501000 2104 164
170 CT 98.206000 81.667000 61.960000 2105 173 172 164 171
171 HC 98.187000 82.077000 62.969000 2106 170
172 HC 99.156000 81.269000 61.602000 2106 170
173 CT 97.799000 82.848000 61.064000 2107 174 175 176 170
174 HC 97.795000 82.547000 60.017000 2108 173
175 HC 96.767000 83.142000 61.254000 2108 173
176 C 98.760000 84.013000 61.295000 2109 178 173 177
177 O 99.587000 83.980000 62.155000 2110 176
178 N 98.650000 85.044000 60.525000 2111 179 180 176
179 H 97.852000 85.078000 59.906000 2112 178
180 H 99.343000 85.778000 60.556000 2112 178
181 O2 95.911000 81.628000 68.579000 2100 182
182 C 95.817000 81.097000 67.446000 2113 183 184 181
183 O2 94.725000 81.107000 66.800000 2100 182
184 CT 97.130000 80.624000 66.853000 2101 185 190 182 189
185 N3 96.912000 79.932000 65.542000 2102 187 186 188 184
186 H 97.844000 79.669000 65.257000 2103 185
187 H 96.461000 80.513000 64.850000 2103 185
188 H 96.343000 79.141000 65.806000 2103 185
189 H1 97.387000 79.820000 67.543000 2104 184
190 CT 98.241000 81.703000 66.866000 2105 193 192 184 191
191 HC 98.462000 82.040000 67.878000 2106 190
192 HC 99.153000 81.329000 66.400000 2106 190
193 CT 97.731000 82.948000 66.033000 2107 194 196 195 190
194 HC 97.473000 82.615000 65.028000 2108 193
195 HC 96.887000 83.336000 66.603000 2108 193
196 C 98.801000 83.984000 66.034000 2109 198 193 197
197 O 99.664000 83.975000 66.888000 2110 196
198 N 98.805000 84.901000 65.128000 2111 199 200 196
199 H 97.932000 85.071000 64.649000 2112 198
200 H 99.413000 85.685000 65.318000 2112 198
201 O2 95.470000 77.744000 61.552000 2100 202
202 C 95.537000 77.355000 62.719000 2113 201 204 203
203 O2 96.544000 77.266000 63.430000 2100 202
204 CT 94.257000 76.794000 63.314000 2101 209 202 210 205
205 N3 94.498000 75.932000 64.428000 2102 204 208 206 207
206 H 93.666000 75.544000 64.849000 2103 205
207 H 94.928000 76.451000 65.180000 2103 205
208 H 95.136000 75.208000 64.128000 2103 205
209 H1 93.799000 76.154000 62.560000 2104 204
210 CT 93.264000 77.857000 63.618000 2105 211 204 212 213
211 HC 92.947000 78.255000 62.654000 2106 210
212 HC 92.362000 77.528000 64.134000 2106 210
213 CT 93.554000 79.114000 64.358000 2107 210 215 216 214
214 HC 93.671000 78.824000 65.403000 2108 213
215 HC 94.498000 79.505000 63.979000 2108 213
216 C 92.478000 80.120000 64.300000 2109 217 213 218
217 O 91.554000 80.153000 63.475000 2110 216
218 N 92.577000 81.104000 65.184000 2111 216 220 219
219 H 93.365000 81.062000 65.815000 2112 218
220 H 91.901000 81.852000 65.252000 2112 218
221 O2 95.657000 81.407000 73.679000 2100 222
222 C 95.802000 81.124000 72.481000 2113 223 224 221
223 O2 94.921000 81.454000 71.655000 2100 222
224 CT 97.023000 80.453000 72.072000 2101 225 230 222 229
225 N3 96.929000 79.928000 70.715000 2102 227 226 228 224
226 H 97.794000 79.539000 70.368000 2103 225
227 H 96.541000 80.593000 70.060000 2103 225
228 H 96.278000 79.159000 70.784000 2103 225
229 H1 97.341000 79.593000 72.661000 2104 224
230 CT 98.163000 81.443000 71.967000 2105 233 232 224 231
231 HC 98.406000 81.794000 72.970000 2106 230
232 HC 99.053000 81.023000 71.498000 2106 230
233 CT 97.781000 82.672000 71.175000 2107 234 236 235 230
234 HC 97.553000 82.459000 70.130000 2108 233
235 HC 96.980000 83.154000 71.735000 2108 233
236 C 98.773000 83.797000 71.184000 2109 238 233 237
237 O 99.675000 83.761000 71.945000 2110 236
238 N 98.726000 84.613000 70.138000 2111 239 240 236
239 H 97.831000 84.587000 69.671000 2112 238
240 H 99.203000 85.498000 70.232000 2112 238
241 O2 95.618000 77.738000 66.602000 2100 242
242 C 95.605000 77.350000 67.757000 2113 241 244 243
243 O2 96.520000 77.397000 68.544000 2100 242
244 CT 94.276000 76.787000 68.317000 2101 249 242 250 245
245 N3 94.385000 76.174000 69.641000 2102 244 246 247 248
246 H 94.915000 75.327000 69.491000 2103 245
247 H 93.508000 76.024000 70.118000 2103 245
248 H 94.888000 76.811000 70.243000 2103 245
249 H1 93.958000 76.068000 67.562000 2104 244
250 CT 93.231000 77.986000 68.332000 2105 251 244 252 253
251 HC 93.328000 78.430000 67.341000 2106 250
252 HC 92.205000 77.704000 68.565000 2106 250
253 CT 93.604000 79.132000 69.254000 2107 250 255 256 254
254 HC 93.744000 78.774000 70.274000 2108 253
255 HC 94.561000 79.543000 68.933000 2108 253
256 C 92.539000 80.234000 69.289000 2109 257 253 258
257 O 91.626000 80.268000 68.506000 2110 256
258 N 92.707000 81.124000 70.194000 2111 256 260 259
259 H 93.567000 81.082000 70.720000 2112 258
260 H 92.034000 81.875000 70.248000 2112 258
261 O2 95.694000 81.140000 78.685000 2100 262
262 C 95.680000 81.116000 77.454000 2113 263 264 261
263 O2 94.717000 81.311000 76.616000 2100 262
264 CT 97.005000 80.614000 76.808000 2101 265 270 262 269
265 N3 96.752000 79.830000 75.578000 2102 268 266 267 264
266 H 96.058000 80.345000 75.055000 2103 265
267 H 96.447000 78.906000 75.847000 2103 265
268 H 97.594000 79.721000 75.032000 2103 265
269 H1 97.293000 79.831000 77.510000 2104 264
270 CT 98.015000 81.762000 76.774000 2105 273 272 264 271
271 HC 98.164000 82.180000 77.770000 2106 270
272 HC 98.990000 81.286000 76.673000 2106 270
273 CT 97.838000 82.931000 75.743000 2107 274 275 276 270
274 HC 98.112000 82.473000 74.792000 2108 273
275 HC 96.794000 83.244000 75.719000 2108 273
276 C 98.865000 84.028000 75.953000 2109 278 273 277
277 O 99.803000 83.954000 76.720000 2110 276
278 N 98.833000 85.151000 75.321000 2111 279 280 276
279 H 98.013000 85.340000 74.763000 2112 278
280 H 99.616000 85.763000 75.502000 2112 278
281 O2 95.611000 77.767000 71.649000 2100 282
282 C 95.570000 77.351000 72.800000 2113 281 284 283
283 O2 96.486000 77.499000 73.658000 2100 282
284 CT 94.266000 76.809000 73.359000 2101 289 282 290 285
285 N3 94.404000 76.043000 74.616000 2102 284 286 287 288
286 H 94.945000 75.202000 74.480000 2103 285
287 H 93.480000 75.839000 74.971000 2103 285
288 H 94.890000 76.530000 75.355000 2103 285
289 H1 93.949000 75.995000 72.706000 2104 284
290 CT 93.159000 77.860000 73.441000 2105 291 284 292 293
291 HC 92.885000 78.209000 72.445000 2106 290
292 HC 92.250000 77.452000 73.883000 2106 290
293 CT 93.492000 79.081000 74.310000 2107 290 295 296 294
294 HC 93.626000 78.765000 75.345000 2108 293
295 HC 94.406000 79.513000 73.902000 2108 293
296 C 92.485000 80.150000 74.254000 2109 297 293 298
297 O 91.552000 80.253000 73.406000 2110 296
298 N 92.573000 81.067000 75.156000 2111 296 300 299
299 H 93.358000 81.003000 75.789000 2112 298
300 H 91.925000 81.802000 75.400000 2112 298
301 O2 95.747000 81.599000 83.747000 2100 302
302 C 95.758000 81.199000 82.518000 2113 303 304 301
303 O2 94.744000 81.393000 81.777000 2100 302
304 CT 97.057000 80.548000 81.970000 2101 305 310 302 309
305 N3 96.916000 79.709000 80.734000 2102 306 308 307 304
306 H 96.304000 80.264000 80.152000 2103 305
307 H 96.586000 78.787000 80.982000 2103 305
308 H 97.806000 79.655000 80.259000 2103 305
309 H1 97.477000 79.863000 82.706000 2104 304
310 CT 98.116000 81.585000 81.723000 2105 313 312 304 311
311 HC 98.310000 81.969000 82.724000 2106 310
312 HC 98.975000 80.997000 81.400000 2106 310
313 CT 97.781000 82.769000 80.766000 2107 314 316 315 310
314 HC 97.865000 82.432000 79.732000 2108 313
315 HC 96.758000 83.090000 80.963000 2108 313
316 C 98.693000 83.931000 80.899000 2109 318 313 317
317 O 99.471000 84.052000 81.834000 2110 316
318 N 98.831000 84.773000 79.923000 2111 319 320 316
319 H 98.077000 84.653000 79.262000 2112 318
320 H 99.361000 85.621000 80.063000 2112 318
321 O2 95.635000 77.584000 76.816000 2100 322
322 C 95.544000 77.194000 78.027000 2113 321 324 323
323 O2 96.519000 77.289000 78.784000 2100 322
324 CT 94.195000 76.630000 78.467000 2101 329 322 330 325
325 N3 94.303000 75.907000 79.772000 2102 324 327 328 326
326 H 94.791000 76.468000 80.456000 2103 325
327 H 94.837000 75.063000 79.621000 2103 325
328 H 93.378000 75.641000 80.078000 2103 325
329 H1 93.980000 75.820000 77.770000 2104 324
330 CT 93.099000 77.640000 78.407000 2105 331 324 332 333
331 HC 93.032000 77.994000 77.378000 2106 330
332 HC 92.150000 77.242000 78.765000 2106 330
333 CT 93.432000 78.828000 79.337000 2107 330 335 336 334
334 HC 93.460000 78.579000 80.398000 2108 333
335 HC 94.469000 79.112000 79.152000 2108 333
336 C 92.564000 80.083000 79.153000 2109 337 333 338
337 O 91.806000 80.250000 78.239000 2110 336
338 N 92.587000 81.075000 80.020000 2111 336 340 339
339 H 93.327000 81.140000 80.704000 2112 338
340 H 92.029000 81.901000 79.856000 2112 338
341 O2 95.572000 89.264000 73.684000 2100 342
342 C 95.699000 88.757000 72.530000 2113 343 344 341
343 O2 94.752000 88.825000 71.723000 2100 342
344 CT 97.038000 88.165000 72.080000 2101 345 350 342 349
345 N3 96.916000 87.546000 70.713000 2102 347 346 348 344
346 H 97.776000 87.196000 70.317000 2103 345
347 H 96.505000 88.215000 70.076000 2103 345
348 H 96.271000 86.773000 70.799000 2103 345
349 H1 97.319000 87.453000 72.855000 2104 344
350 CT 98.162000 89.225000 71.996000 2105 353 352 344 351
351 HC 98.319000 89.657000 72.985000 2106 350
352 HC 99.008000 88.649000 71.622000 2106 350
353 CT 97.824000 90.402000 71.027000 2107 354 356 355 350
354 HC 97.705000 90.086000 69.991000 2108 353
355 HC 96.801000 90.736000 71.202000 2108 353
356 C 98.904000 91.459000 71.077000 2109 358 353 357
357 O 99.863000 91.379000 71.814000 2110 356
358 N 98.676000 92.476000 70.317000 2111 359 360 356
359 H 97.865000 92.502000 69.716000 2112 358
360 H 99.341000 93.235000 70.344000 2112 358
361 O2 95.657000 85.348000 66.772000 2100 362
362 C 95.479000 85.079000 67.971000 2113 361 364 363
363 O2 96.345000 85.303000 68.824000 2100 362
364 CT 94.155000 84.409000 68.357000 2101 369 362 370 365
365 N3 94.284000 83.701000 69.649000 2102 364 367 368 366
366 H 94.683000 84.344000 70.318000 2103 365
367 H 94.761000 82.831000 69.462000 2103 365
368 H 93.410000 83.317000 69.980000 2103 365
369 H1 93.808000 83.676000 67.629000 2104 364
370 CT 93.046000 85.542000 68.420000 2105 371 364 372 373
371 HC 93.096000 86.025000 67.444000 2106 370
372 HC 92.039000 85.151000 68.573000 2106 370
373 CT 93.339000 86.678000 69.393000 2107 370 376 375 374
374 HC 93.288000 86.400000 70.445000 2108 373
375 HC 94.364000 86.983000 69.182000 2108 373
376 C 92.357000 87.816000 69.151000 2109 377 373 378
377 O 91.566000 87.853000 68.223000 2110 376
378 N 92.325000 88.757000 69.997000 2111 376 380 379
379 H 93.064000 88.811000 70.683000 2112 378
380 H 91.835000 89.627000 69.846000 2112 378
381 O2 95.615000 89.243000 78.681000 2100 382
382 C 95.620000 88.776000 77.486000 2113 383 384 381
383 O2 94.686000 88.844000 76.664000 2100 382
384 CT 96.971000 88.176000 77.001000 2101 385 390 382 389
385 N3 96.847000 87.542000 75.626000 2102 386 388 387 384
386 H 96.330000 88.122000 74.981000 2103 385
387 H 96.343000 86.667000 75.666000 2103 385
388 H 97.710000 87.191000 75.234000 2103 385
389 H1 97.357000 87.397000 77.660000 2104 384
390 CT 98.000000 89.287000 76.904000 2105 393 392 384 391
391 HC 97.980000 89.675000 77.922000 2106 390
392 HC 98.908000 88.780000 76.577000 2106 390
393 CT 97.675000 90.333000 75.935000 2107 394 396 395 390
394 HC 97.606000 89.884000 74.944000 2108 393
395 HC 96.696000 90.793000 76.067000 2108 393
396 C 98.696000 91.450000 75.949000 2109 398 393 397
397 O 99.768000 91.395000 76.557000 2110 396
398 N 98.457000 92.559000 75.275000 2111 399 400 396
399 H 97.742000 92.730000 74.583000 2112 398
400 H 99.186000 93.257000 75.323000 2112 398
401 O2 95.669000 85.178000 71.723000 2100 402
402 C 95.407000 85.094000 72.962000 2113 401 404 403
403 O2 96.202000 85.379000 73.876000 2100 402
404 CT 94.113000 84.424000 73.421000 2101 409 402 410 405
405 N3 94.219000 83.768000 74.745000 2102 404 407 408 406
406 H 94.644000 84.391000 75.417000 2103 405
407 H 94.728000 82.895000 74.759000 2103 405
408 H 93.313000 83.456000 75.062000 2103 405
409 H1 93.886000 83.683000 72.655000 2104 404
410 CT 92.929000 85.448000 73.445000 2105 411 404 412 413
411 HC 92.796000 85.802000 72.423000 2106 410
412 HC 92.028000 84.953000 73.808000 2106 410
413 CT 93.266000 86.577000 74.441000 2107 410 416 415 414
414 HC 93.078000 86.221000 75.454000 2108 413
415 HC 94.264000 87.015000 74.412000 2108 413
416 C 92.324000 87.766000 74.334000 2109 417 413 418
417 O 91.322000 87.731000 73.589000 2110 416
418 N 92.412000 88.821000 75.092000 2111 416 420 419
419 H 93.204000 88.994000 75.693000 2112 418
420 H 91.717000 89.552000 75.038000 2112 418
421 O2 111.644000 66.390000 68.803000 2100 422
422 C 111.542000 65.980000 67.619000 2113 424 423 421
423 O2 110.465000 65.853000 66.987000 2100 422
424 CT 112.850000 65.514000 66.937000 2101 425 430 429 422
425 N3 112.707000 64.796000 65.674000 2102 428 427 426 424
426 H 112.328000 63.875000 65.843000 2103 425
427 H 113.571000 64.718000 65.158000 2103 425
428 H 112.103000 65.261000 65.011000 2103 425
429 H1 113.172000 64.665000 67.540000 2104 424
430 CT 114.002000 66.558000 66.842000 2105 433 432 424 431
431 HC 114.003000 66.963000 67.854000 2106 430
432 HC 114.921000 66.080000 66.503000 2106 430
433 CT 113.598000 67.616000 65.807000 2107 434 436 435 430
434 HC 113.693000 67.147000 64.827000 2108 433
435 HC 112.573000 67.944000 65.978000 2108 433
436 C 114.524000 68.846000 65.799000 2109 438 433 437
437 O 115.389000 69.008000 66.619000 2110 436
438 N 114.521000 69.636000 64.819000 2111 439 440 436
439 H 113.825000 69.557000 64.092000 2112 438
440 H 115.272000 70.296000 64.676000 2112 438
441 O2 111.389000 62.225000 61.568000 2100 442
442 C 111.386000 61.839000 62.775000 2113 441 444 443
443 O2 112.362000 61.859000 63.538000 2100 442
444 CT 110.034000 61.306000 63.336000 2101 449 442 450 445
445 N3 110.220000 60.699000 64.679000 2102 444 447 448 446
446 H 110.475000 61.330000 65.425000 2103 445
447 H 110.843000 59.905000 64.655000 2103 445
448 H 109.329000 60.331000 64.981000 2103 445
449 H1 109.703000 60.508000 62.671000 2104 444
450 CT 109.071000 62.516000 63.414000 2105 451 444 452 453
451 HC 108.736000 62.899000 62.450000 2106 450
452 HC 108.225000 62.033000 63.903000 2106 450
453 CT 109.367000 63.643000 64.377000 2107 450 456 455 454
454 HC 109.274000 63.364000 65.427000 2108 453
455 HC 110.422000 63.887000 64.245000 2108 453
456 C 108.371000 64.893000 64.198000 2109 457 453 458
457 O 107.474000 64.899000 63.354000 2110 456
458 N 108.451000 65.896000 64.998000 2111 456 460 459
459 H 109.162000 65.832000 65.712000 2112 458
460 H 107.864000 66.716000 64.941000 2112 458
461 O2 103.541000 67.066000 71.174000 2100 462
462 C 103.392000 67.390000 69.970000 2113 463 464 461
463 O2 104.310000 67.275000 69.144000 2100 462
464 CT 102.045000 67.940000 69.494000 2101 465 470 462 469
465 N3 102.179000 68.759000 68.308000 2102 466 468 467 464
466 H 102.662000 68.289000 67.557000 2103 465
467 H 102.680000 69.626000 68.440000 2103 465
468 H 101.267000 68.852000 67.884000 2103 465
469 H1 101.787000 68.650000 70.280000 2104 464
470 CT 100.938000 66.871000 69.377000 2105 473 472 464 471
471 HC 100.778000 66.395000 70.345000 2106 470
472 HC 100.030000 67.376000 69.046000 2106 470
473 CT 101.257000 65.753000 68.402000 2107 474 476 475 470
474 HC 101.244000 66.181000 67.400000 2108 473
475 HC 102.262000 65.342000 68.501000 2108 473
476 C 100.252000 64.613000 68.438000 2109 478 473 477
477 O 99.353000 64.615000 69.217000 2110 476
478 N 100.255000 63.777000 67.477000 2111 479 480 476
479 H 101.093000 63.728000 66.915000 2112 478
480 H 99.568000 63.045000 67.365000 2112 478
481 O2 111.699000 66.306000 73.511000 2100 482
482 C 111.713000 65.810000 72.330000 2113 483 484 481
483 O2 110.699000 65.890000 71.633000 2100 482
484 CT 112.954000 65.191000 71.800000 2101 485 490 482 489
485 N3 112.714000 64.532000 70.458000 2102 487 486 488 484
486 H 113.599000 64.269000 70.048000 2103 485
487 H 112.171000 65.168000 69.891000 2103 485
488 H 112.186000 63.685000 70.610000 2103 485
489 H1 113.263000 64.354000 72.426000 2104 484
490 CT 114.012000 66.225000 71.840000 2105 493 492 484 491
491 HC 114.124000 66.454000 72.900000 2106 490
492 HC 114.902000 65.756000 71.420000 2106 490
493 CT 113.695000 67.433000 71.028000 2107 494 496 495 490
494 HC 113.774000 67.115000 69.989000 2108 493
495 HC 112.797000 67.993000 71.289000 2108 493
496 C 114.722000 68.515000 71.202000 2109 498 493 497
497 O 115.631000 68.447000 72.007000 2110 496
498 N 114.633000 69.558000 70.388000 2111 499 500 496
499 H 113.820000 69.583000 69.789000 2112 498
500 H 115.284000 70.323000 70.490000 2112 498
501 O2 111.274000 62.454000 66.835000 2100 502
502 C 111.280000 61.978000 67.983000 2113 501 504 503
503 O2 112.353000 61.992000 68.658000 2100 502
504 CT 110.021000 61.333000 68.636000 2101 502 509 510 505
505 N3 110.265000 60.745000 69.995000 2102 504 506 508 507
506 H 110.745000 59.857000 69.961000 2103 505
507 H 109.455000 60.485000 70.540000 2103 505
508 H 110.804000 61.417000 70.522000 2103 505
509 H1 109.624000 60.538000 68.004000 2104 504
510 CT 108.935000 62.410000 68.673000 2105 511 504 512 513
511 HC 108.852000 62.724000 67.632000 2106 510
512 HC 108.012000 61.892000 68.935000 2106 510
513 CT 109.182000 63.702000 69.508000 2107 510 515 516 514
514 HC 109.307000 63.344000 70.530000 2108 513
515 HC 110.133000 64.131000 69.194000 2108 513
516 C 108.178000 64.809000 69.436000 2109 517 513 518
517 O 107.246000 64.771000 68.645000 2110 516
518 N 108.320000 65.884000 70.205000 2111 516 520 519
519 H 109.073000 65.890000 70.879000 2112 518
520 H 107.600000 66.590000 70.250000 2112 518
521 O2 103.481000 63.233000 69.063000 2100 522
522 C 103.395000 63.586000 70.283000 2113 521 524 523
523 O2 102.404000 63.634000 70.981000 2100 522
524 CT 104.763000 64.093000 70.889000 2101 529 522 530 525
525 N3 104.508000 64.791000 72.137000 2102 524 528 527 526
526 H 105.313000 64.785000 72.748000 2103 525
527 H 103.815000 64.232000 72.614000 2103 525
528 H 104.243000 65.756000 72.004000 2103 525
529 H1 105.143000 64.772000 70.127000 2104 524
530 CT 105.765000 62.963000 70.997000 2105 531 524 532 533
531 HC 105.911000 62.451000 70.046000 2106 530
532 HC 106.764000 63.358000 71.187000 2106 530
533 CT 105.596000 61.891000 72.037000 2107 530 535 536 534
534 HC 105.599000 62.278000 73.056000 2108 533
535 HC 104.637000 61.376000 71.967000 2108 533
536 C 106.587000 60.815000 72.028000 2109 537 533 538
537 O 107.548000 60.746000 71.265000 2110 536
538 N 106.393000 59.855000 72.917000 2111 536 540 539
539 H 105.577000 59.876000 73.511000 2112 538
540 H 106.916000 59.000000 72.795000 2112 538
541 O2 103.313000 67.085000 76.310000 2100 542
542 C 103.195000 67.404000 75.084000 2113 543 544 541
543 O2 104.179000 67.180000 74.258000 2100 542
544 CT 101.972000 67.945000 74.400000 2101 545 550 549 542
545 N3 102.263000 68.618000 73.125000 2102 546 548 547 544
546 H 102.721000 68.017000 72.454000 2103 545
547 H 102.838000 69.436000 73.266000 2103 545
548 H 101.362000 68.868000 72.742000 2103 545
549 H1 101.496000 68.735000 74.981000 2104 544
550 CT 101.003000 66.780000 74.194000 2105 553 552 544 551
551 HC 100.855000 66.394000 75.203000 2106 550
552 HC 100.002000 67.060000 73.865000 2106 550
553 CT 101.344000 65.520000 73.378000 2107 554 556 555 550
554 HC 101.362000 65.995000 72.397000 2108 553
555 HC 102.299000 65.185000 73.784000 2108 553
556 C 100.241000 64.420000 73.518000 2109 558 553 557
557 O 99.258000 64.572000 74.223000 2110 556
558 N 100.376000 63.360000 72.787000 2111 559 560 556
559 H 101.157000 63.430000 72.150000 2112 558
560 H 99.742000 62.576000 72.830000 2112 558
561 O2 111.504000 66.365000 78.625000 2100 562
562 C 111.442000 66.021000 77.447000 2113 563 564 561
563 O2 110.489000 66.266000 76.707000 2100 562
564 CT 112.710000 65.328000 76.888000 2101 565 570 562 569
565 N3 112.550000 64.782000 75.528000 2102 567 566 568 564
566 H 113.482000 64.551000 75.216000 2103 565
567 H 112.103000 65.447000 74.913000 2103 565
568 H 112.060000 63.900000 75.475000 2103 565
569 H1 112.988000 64.595000 77.645000 2104 564
570 CT 113.809000 66.409000 76.871000 2105 573 572 564 571
571 HC 113.926000 66.830000 77.870000 2106 570
572 HC 114.768000 65.966000 76.604000 2106 570
573 CT 113.544000 67.569000 75.963000 2107 574 576 575 570
574 HC 113.660000 67.184000 74.950000 2108 573
575 HC 112.588000 68.050000 76.172000 2108 573
576 C 114.564000 68.643000 76.062000 2109 578 573 577
577 O 115.528000 68.655000 76.754000 2110 576
578 N 114.356000 69.649000 75.251000 2111 579 580 576
579 H 113.588000 69.620000 74.595000 2112 578
580 H 115.006000 70.421000 75.206000 2112 578
581 O2 111.630000 62.332000 71.904000 2100 582
582 C 111.442000 61.907000 73.087000 2113 581 584 583
583 O2 112.240000 62.265000 73.991000 2100 582
584 CT 110.059000 61.396000 73.451000 2101 589 582 590 585
585 N3 110.054000 60.630000 74.722000 2102 584 586 587 588
586 H 110.529000 59.790000 74.424000 2103 585
587 H 109.178000 60.282000 75.085000 2103 585
588 H 110.458000 61.107000 75.515000 2103 585
589 H1 109.758000 60.584000 72.789000 2104 584
590 CT 109.059000 62.589000 73.455000 2105 591 584 592 593
591 HC 108.925000 62.858000 72.408000 2106 590
592 HC 108.146000 62.190000 73.897000 2106 590
593 CT 109.333000 63.823000 74.336000 2107 590 595 596 594
594 HC 109.390000 63.494000 75.374000 2108 593
595 HC 110.318000 64.263000 74.179000 2108 593
596 C 108.249000 64.818000 74.213000 2109 597 593 598
597 O 107.342000 64.668000 73.373000 2110 596
598 N 108.286000 65.809000 75.047000 2111 596 600 599
599 H 109.107000 65.986000 75.607000 2112 598
600 H 107.529000 66.477000 75.081000 2112 598
601 O2 103.337000 67.131000 81.137000 2100 602
602 C 103.362000 67.513000 79.968000 2113 603 604 601
603 O2 104.356000 67.461000 79.231000 2100 602
604 CT 102.102000 68.090000 79.372000 2101 605 610 602 609
605 N3 102.199000 68.820000 78.113000 2102 606 608 607 604
606 H 102.843000 68.300000 77.534000 2103 605
607 H 102.573000 69.751000 78.236000 2103 605
608 H 101.298000 68.827000 77.657000 2103 605
609 H1 101.616000 68.762000 80.079000 2104 604
610 CT 100.962000 67.023000 79.316000 2105 613 612 604 611
611 HC 100.719000 66.816000 80.358000 2106 610
612 HC 100.022000 67.455000 78.974000 2106 610
613 CT 101.407000 65.748000 78.563000 2107 614 616 615 610
614 HC 101.583000 65.877000 77.495000 2108 613
615 HC 102.361000 65.365000 78.927000 2108 613
616 C 100.286000 64.712000 78.574000 2109 618 613 617
617 O 99.242000 64.869000 79.115000 2110 616
618 N 100.468000 63.679000 77.747000 2111 619 620 616
619 H 101.315000 63.746000 77.200000 2112 618
620 H 99.734000 63.006000 77.578000 2112 618
621 O2 111.515000 73.686000 58.814000 2100 622
622 C 111.534000 73.410000 57.574000 2113 623 624 621
623 O2 110.630000 73.734000 56.831000 2100 622
624 CT 112.787000 72.826000 56.945000 2101 625 630 622 629
625 N3 112.584000 72.248000 55.580000 2102 627 628 626 624
626 H 112.120000 71.355000 55.672000 2103 625
627 H 113.413000 72.282000 55.004000 2103 625
628 H 112.002000 72.962000 55.167000 2103 625
629 H1 113.202000 72.051000 57.591000 2104 624
630 CT 113.886000 73.960000 56.948000 2105 633 632 624 631
631 HC 113.883000 74.463000 57.914000 2106 630
632 HC 114.856000 73.491000 56.783000 2106 630
633 CT 113.490000 75.037000 55.968000 2107 634 636 635 630
634 HC 113.448000 74.629000 54.958000 2108 633
635 HC 112.477000 75.432000 56.050000 2108 633
636 C 114.392000 76.212000 55.988000 2109 638 633 637
637 O 115.282000 76.241000 56.835000 2110 636
638 N 114.431000 77.082000 55.009000 2111 639 640 636
639 H 113.707000 77.011000 54.308000 2112 638
640 H 114.970000 77.934000 54.955000 2112 638
641 O2 103.350000 74.574000 61.168000 2100 642
642 C 103.200000 75.048000 59.974000 2113 643 644 641
643 O2 104.175000 75.131000 59.207000 2100 642
644 CT 101.851000 75.572000 59.453000 2101 645 650 642 649
645 N3 101.982000 76.270000 58.159000 2102 646 648 647 644
646 H 102.518000 75.680000 57.537000 2103 645
647 H 102.421000 77.170000 58.287000 2103 645
648 H 101.064000 76.478000 57.793000 2103 645
649 H1 101.492000 76.177000 60.285000 2104 644
650 CT 100.879000 74.370000 59.284000 2105 653 652 644 651
651 HC 100.860000 73.869000 60.252000 2106 650
652 HC 99.956000 74.794000 58.890000 2106 650
653 CT 101.241000 73.269000 58.317000 2107 654 655 656 650
654 HC 101.192000 73.643000 57.294000 2108 653
655 HC 102.298000 73.009000 58.364000 2108 653
656 C 100.201000 72.134000 58.434000 2109 658 653 657
657 O 99.289000 72.052000 59.232000 2110 656
658 N 100.288000 71.185000 57.584000 2111 659 660 656
659 H 101.088000 71.092000 56.973000 2112 658
660 H 99.664000 70.406000 57.735000 2112 658
661 O2 111.417000 73.706000 63.636000 2100 662
662 C 111.474000 73.348000 62.468000 2113 663 664 661
663 O2 110.407000 73.257000 61.778000 2100 662
664 CT 112.912000 72.898000 61.890000 2101 665 670 662 669
665 N3 112.759000 72.072000 60.666000 2102 667 666 668 664
666 H 113.615000 71.770000 60.224000 2103 665
667 H 112.201000 72.647000 60.051000 2103 665
668 H 112.176000 71.309000 60.979000 2103 665
669 H1 113.350000 72.276000 62.670000 2104 664
670 CT 113.881000 74.113000 61.861000 2105 673 672 664 671
671 HC 113.889000 74.611000 62.831000 2106 670
672 HC 114.868000 73.899000 61.453000 2106 670
673 CT 113.483000 75.202000 60.890000 2107 674 676 675 670
674 HC 113.468000 74.862000 59.855000 2108 673
675 HC 112.519000 75.652000 61.125000 2108 673
676 C 114.492000 76.343000 60.988000 2109 678 673 677
677 O 115.559000 76.293000 61.587000 2110 676
678 N 114.227000 77.401000 60.297000 2111 679 680 676
679 H 113.457000 77.361000 59.645000 2112 678
680 H 114.977000 78.079000 60.307000 2112 678
681 O2 111.239000 70.065000 56.710000 2100 682
682 C 111.165000 69.556000 57.854000 2113 681 684 683
683 O2 112.147000 69.539000 58.671000 2100 682
684 CT 109.830000 69.018000 58.342000 2101 689 682 690 685
685 N3 109.893000 68.187000 59.514000 2102 684 686 687 688
686 H 110.562000 67.445000 59.369000 2103 685
687 H 109.012000 67.826000 59.849000 2103 685
688 H 110.289000 68.817000 60.198000 2103 685
689 H1 109.519000 68.344000 57.543000 2104 684
690 CT 108.751000 70.124000 58.464000 2105 691 684 692 693
691 HC 108.635000 70.361000 57.406000 2106 690
692 HC 107.869000 69.588000 58.812000 2106 690
693 CT 109.126000 71.357000 59.296000 2107 690 695 696 694
694 HC 109.250000 71.041000 60.332000 2108 693
695 HC 110.126000 71.667000 58.990000 2108 693
696 C 108.094000 72.460000 59.271000 2109 697 693 698
697 O 107.137000 72.458000 58.452000 2110 696
698 N 108.316000 73.451000 60.092000 2111 696 700 699
699 H 109.033000 73.331000 60.793000 2112 698
700 H 107.629000 74.191000 60.076000 2112 698
701 O2 103.459000 71.094000 59.085000 2100 702
702 C 103.439000 71.201000 60.336000 2113 701 704 703
703 O2 102.536000 70.944000 61.150000 2100 702
704 CT 104.793000 71.777000 60.893000 2101 709 702 710 705
705 N3 104.656000 72.404000 62.232000 2102 704 708 706 707
706 H 105.588000 72.564000 62.585000 2103 705
707 H 104.119000 71.879000 62.908000 2103 705
708 H 104.230000 73.319000 62.261000 2103 705
709 H1 105.149000 72.499000 60.158000 2104 704
710 CT 105.892000 70.685000 60.970000 2105 711 704 712 713
711 HC 106.024000 70.273000 59.970000 2106 710
712 HC 106.838000 71.083000 61.338000 2106 710
713 CT 105.503000 69.491000 61.767000 2107 710 715 716 714
714 HC 105.333000 69.771000 62.807000 2108 713
715 HC 104.563000 69.115000 61.363000 2108 713
716 C 106.572000 68.455000 61.762000 2109 717 713 718
717 O 107.541000 68.438000 61.044000 2110 716
718 N 106.511000 67.551000 62.668000 2111 716 720 719
719 H 105.750000 67.423000 63.319000 2112 718
720 H 107.230000 66.845000 62.593000 2112 718
721 O2 103.489000 74.686000 66.010000 2100 722
722 C 103.364000 74.930000 64.777000 2113 723 724 721
723 O2 104.214000 74.689000 63.931000 2100 722
724 CT 102.036000 75.566000 64.319000 2101 725 730 722 729
725 N3 102.261000 76.264000 63.012000 2102 727 726 728 724
726 H 101.396000 76.568000 62.589000 2103 725
727 H 102.717000 75.627000 62.374000 2103 725
728 H 102.843000 77.055000 63.250000 2103 725
729 H1 101.846000 76.357000 65.044000 2104 724
730 CT 100.939000 74.466000 64.346000 2105 733 732 724 731
731 HC 100.901000 74.023000 65.342000 2106 730
732 HC 100.044000 75.012000 64.049000 2106 730
733 CT 101.294000 73.317000 63.364000 2107 734 735 736 730
734 HC 101.162000 73.639000 62.331000 2108 733
735 HC 102.289000 72.926000 63.575000 2108 733
736 C 100.255000 72.181000 63.638000 2109 738 733 737
737 O 99.391000 72.117000 64.452000 2110 736
738 N 100.203000 71.192000 62.732000 2111 739 740 736
739 H 100.982000 71.253000 62.093000 2112 738
740 H 99.784000 70.320000 63.023000 2112 738
741 O2 111.445000 73.675000 68.806000 2100 742
742 C 111.478000 73.250000 67.630000 2113 743 744 741
743 O2 110.494000 73.290000 66.902000 2100 742
744 CT 112.800000 72.800000 67.102000 2101 745 750 742 749
745 N3 112.603000 72.127000 65.779000 2102 746 748 747 744
746 H 112.089000 72.721000 65.144000 2103 745
747 H 112.069000 71.270000 65.806000 2103 745
748 H 113.473000 71.929000 65.306000 2103 745
749 H1 113.199000 72.003000 67.729000 2104 744
750 CT 113.884000 73.925000 67.055000 2105 753 752 744 751
751 HC 114.062000 74.355000 68.040000 2106 750
752 HC 114.769000 73.457000 66.622000 2106 750
753 CT 113.470000 75.106000 66.100000 2107 754 756 755 750
754 HC 113.473000 74.577000 65.148000 2108 753
755 HC 112.478000 75.514000 66.295000 2108 753
756 C 114.401000 76.317000 66.106000 2109 758 753 757
757 O 115.276000 76.405000 66.920000 2110 756
758 N 114.226000 77.366000 65.398000 2111 759 760 756
759 H 113.381000 77.316000 64.848000 2112 758
760 H 114.780000 78.211000 65.413000 2112 758
761 O2 111.027000 69.929000 61.330000 2100 762
762 C 111.145000 69.622000 62.549000 2113 761 764 763
763 O2 112.152000 69.848000 63.229000 2100 762
764 CT 109.896000 69.055000 63.205000 2101 769 762 770 765
765 N3 110.191000 68.444000 64.556000 2102 764 768 766 767
766 H 109.357000 68.170000 65.056000 2103 765
767 H 110.738000 69.129000 65.057000 2103 765
768 H 110.872000 67.716000 64.396000 2103 765
769 H1 109.483000 68.369000 62.465000 2104 764
770 CT 108.828000 70.177000 63.370000 2105 771 764 772 773
771 HC 108.554000 70.598000 62.402000 2106 770
772 HC 107.924000 69.707000 63.754000 2106 770
773 CT 109.271000 71.342000 64.236000 2107 770 775 776 774
774 HC 109.229000 71.082000 65.294000 2108 773
775 HC 110.313000 71.573000 64.018000 2108 773
776 C 108.363000 72.533000 64.093000 2109 777 773 778
777 O 107.430000 72.611000 63.241000 2110 776
778 N 108.680000 73.446000 64.903000 2111 776 780 779
779 H 109.372000 73.263000 65.615000 2112 778
780 H 108.070000 74.223000 65.113000 2112 778
781 O2 103.417000 70.891000 64.263000 2100 782
782 C 103.354000 71.314000 65.404000 2113 781 784 783
783 O2 102.377000 71.201000 66.147000 2100 782
784 CT 104.762000 71.774000 65.900000 2101 789 782 790 785
785 N3 104.696000 72.370000 67.213000 2102 784 787 788 786
786 H 104.326000 71.670000 67.840000 2103 785
787 H 104.184000 73.240000 67.206000 2103 785
788 H 105.629000 72.586000 67.533000 2103 785
789 H1 105.046000 72.591000 65.237000 2104 784
790 CT 105.791000 70.624000 65.885000 2105 791 784 792 793
791 HC 105.863000 70.182000 64.891000 2106 790
792 HC 106.748000 71.101000 66.095000 2106 790
793 CT 105.619000 69.451000 66.838000 2107 790 796 795 794
794 HC 105.926000 69.880000 67.792000 2108 793
795 HC 104.552000 69.236000 66.778000 2108 793
796 C 106.504000 68.239000 66.610000 2109 797 793 798
797 O 107.381000 68.199000 65.728000 2110 796
798 N 106.449000 67.175000 67.387000 2111 796 800 799
799 H 105.734000 67.198000 68.099000 2112 798
800 H 107.104000 66.417000 67.255000 2112 798
801 O2 103.526000 74.741000 71.020000 2100 802
802 C 103.531000 75.022000 69.811000 2113 803 804 801
803 O2 104.276000 74.625000 68.898000 2100 802
804 CT 102.217000 75.669000 69.259000 2101 805 810 802 809
805 N3 102.426000 76.381000 67.973000 2102 807 806 808 804
806 H 101.564000 76.756000 67.603000 2103 805
807 H 102.923000 75.748000 67.363000 2103 805
808 H 103.009000 77.193000 68.122000 2103 805
809 H1 102.111000 76.572000 69.861000 2104 804
810 CT 101.041000 74.720000 69.211000 2105 813 812 804 811
811 HC 100.799000 74.503000 70.251000 2106 810
812 HC 100.204000 75.285000 68.801000 2106 810
813 CT 101.404000 73.360000 68.485000 2107 814 816 815 810
814 HC 101.642000 73.540000 67.436000 2108 813
815 HC 102.267000 72.977000 69.029000 2108 813
816 C 100.331000 72.279000 68.665000 2109 818 813 817
817 O 99.345000 72.407000 69.454000 2110 816
818 N 100.334000 71.255000 67.951000 2111 819 820 816
819 H 100.986000 71.150000 67.187000 2112 818
820 H 99.601000 70.575000 68.097000 2112 818
821 O2 111.374000 73.915000 73.691000 2100 822
822 C 111.418000 73.450000 72.497000 2113 823 824 821
823 O2 110.440000 73.354000 71.793000 2100 822
824 CT 112.792000 72.872000 72.056000 2101 825 830 822 829
825 N3 112.743000 72.075000 70.815000 2102 828 827 826 824
826 H 112.354000 71.163000 71.007000 2103 825
827 H 113.695000 72.012000 70.484000 2103 825
828 H 112.164000 72.531000 70.124000 2103 825
829 H1 113.118000 72.185000 72.837000 2104 824
830 CT 113.798000 74.027000 71.900000 2105 833 832 824 831
831 HC 114.086000 74.323000 72.909000 2106 830
832 HC 114.719000 73.536000 71.584000 2106 830
833 CT 113.459000 75.237000 71.026000 2107 834 836 835 830
834 HC 113.344000 74.836000 70.019000 2108 833
835 HC 112.489000 75.524000 71.431000 2108 833
836 C 114.578000 76.291000 71.066000 2109 838 833 837
837 O 115.499000 76.297000 71.825000 2110 836
838 N 114.483000 77.304000 70.203000 2111 839 840 836
839 H 113.729000 77.304000 69.532000 2112 838
840 H 115.166000 78.047000 70.256000 2112 838
841 O2 111.336000 69.804000 66.761000 2100 842
842 C 111.340000 69.524000 68.013000 2113 841 844 843
843 O2 112.353000 69.662000 68.731000 2100 842
844 CT 110.072000 69.014000 68.522000 2101 849 842 850 845
845 N3 110.140000 68.361000 69.895000 2102 844 846 847 848
846 H 110.775000 67.579000 69.818000 2103 845
847 H 109.210000 68.086000 70.174000 2103 845
848 H 110.510000 69.040000 70.545000 2103 845
849 H1 109.682000 68.304000 67.792000 2104 844
850 CT 108.992000 70.103000 68.451000 2105 851 844 852 853
851 HC 108.876000 70.353000 67.397000 2106 850
852 HC 108.020000 69.748000 68.792000 2106 850
853 CT 109.238000 71.363000 69.356000 2107 850 855 856 854
854 HC 109.445000 71.043000 70.377000 2108 853
855 HC 110.089000 71.820000 68.849000 2108 853
856 C 108.235000 72.462000 69.332000 2109 857 853 858
857 O 107.267000 72.528000 68.512000 2110 856
858 N 108.315000 73.419000 70.245000 2111 856 860 859
859 H 109.120000 73.313000 70.845000 2112 858
860 H 107.647000 74.177000 70.226000 2112 858
861 O2 103.599000 70.732000 69.088000 2100 862
862 C 103.492000 71.047000 70.298000 2113 861 864 863
863 O2 102.468000 70.821000 70.993000 2100 862
864 CT 104.779000 71.637000 70.873000 2101 869 862 870 865
865 N3 104.589000 72.437000 72.110000 2102 864 866 867 868
866 H 103.847000 73.116000 72.017000 2103 865
867 H 105.449000 72.897000 72.372000 2103 865
868 H 104.308000 71.803000 72.845000 2103 865
869 H1 105.046000 72.367000 70.109000 2104 864
870 CT 105.850000 70.526000 71.019000 2105 871 864 872 873
871 HC 105.997000 70.128000 70.015000 2106 870
872 HC 106.858000 70.913000 71.171000 2106 870
873 CT 105.481000 69.432000 72.015000 2107 870 875 876 874
874 HC 105.604000 69.892000 72.996000 2108 873
875 HC 104.424000 69.210000 71.867000 2108 873
876 C 106.457000 68.262000 71.932000 2109 877 873 878
877 O 107.379000 68.251000 71.066000 2110 876
878 N 106.422000 67.370000 72.888000 2111 876 880 879
879 H 105.668000 67.452000 73.555000 2112 878
880 H 107.084000 66.614000 72.987000 2112 878
881 O2 103.572000 74.861000 75.975000 2100 882
882 C 103.442000 75.105000 74.775000 2113 883 884 881
883 O2 104.248000 74.880000 73.890000 2100 882
884 CT 102.086000 75.746000 74.327000 2101 885 890 882 889
885 N3 102.191000 76.360000 73.055000 2102 886 888 887 884
886 H 102.403000 75.636000 72.385000 2103 885
887 H 102.924000 77.053000 73.019000 2103 885
888 H 101.289000 76.751000 72.823000 2103 885
889 H1 101.684000 76.573000 74.913000 2104 884
890 CT 101.069000 74.612000 74.326000 2105 893 892 884 891
891 HC 101.075000 74.223000 75.344000 2106 890
892 HC 100.106000 75.042000 74.049000 2106 890
893 CT 101.338000 73.503000 73.361000 2107 894 896 895 890
894 HC 101.178000 73.897000 72.357000 2108 893
895 HC 102.356000 73.169000 73.560000 2108 893
896 C 100.422000 72.317000 73.523000 2109 898 893 897
897 O 99.506000 72.291000 74.302000 2110 896
898 N 100.521000 71.252000 72.841000 2111 899 900 896
899 H 101.228000 71.113000 72.133000 2112 898
900 H 99.810000 70.535000 72.871000 2112 898
901 O2 111.521000 73.915000 78.721000 2100 902
902 C 111.353000 73.662000 77.544000 2113 903 904 901
903 O2 110.384000 73.976000 76.820000 2100 902
904 CT 112.596000 72.954000 76.870000 2101 905 910 909 902
905 N3 112.396000 72.303000 75.549000 2102 908 907 906 904
906 H 112.067000 71.348000 75.554000 2103 905
907 H 113.294000 72.298000 75.086000 2103 905
908 H 111.780000 72.922000 75.041000 2103 905
909 H1 112.974000 72.122000 77.465000 2104 904
910 CT 113.723000 74.023000 76.746000 2105 913 912 904 911
911 HC 113.916000 74.415000 77.744000 2106 910
912 HC 114.679000 73.586000 76.454000 2106 910
913 CT 113.458000 75.161000 75.756000 2107 914 915 916 910
914 HC 113.439000 74.948000 74.687000 2108 913
915 HC 112.443000 75.527000 75.914000 2108 913
916 C 114.432000 76.338000 76.065000 2109 918 913 917
917 O 115.446000 76.236000 76.771000 2110 916
918 N 114.252000 77.454000 75.442000 2111 919 920 916
919 H 113.463000 77.517000 74.814000 2112 918
920 H 114.961000 78.171000 75.478000 2112 918
921 O2 111.374000 69.941000 71.694000 2100 922
922 C 111.271000 69.709000 72.929000 2113 921 924 923
923 O2 112.104000 70.083000 73.788000 2100 922
924 CT 109.921000 69.070000 73.286000 2101 929 922 930 925
925 N3 110.014000 68.312000 74.597000 2102 924 928 926 927
926 H 109.121000 67.894000 74.819000 2103 925
927 H 110.476000 68.889000 75.286000 2103 925
928 H 110.634000 67.527000 74.459000 2103 925
929 H1 109.665000 68.401000 72.464000 2104 924
930 CT 108.739000 70.119000 73.396000 2105 931 924 932 933
931 HC 108.555000 70.451000 72.374000 2106 930
932 HC 107.798000 69.683000 73.730000 2106 930
933 CT 109.127000 71.356000 74.248000 2107 930 935 936 934
934 HC 109.186000 70.945000 75.256000 2108 933
935 HC 110.104000 71.676000 73.885000 2108 933
936 C 108.195000 72.584000 74.147000 2109 937 933 938
937 O 107.178000 72.649000 73.515000 2110 936
938 N 108.365000 73.553000 74.993000 2111 936 940 939
939 H 109.127000 73.577000 75.655000 2112 938
940 H 107.572000 74.150000 75.176000 2112 938
941 O2 103.664000 70.809000 74.222000 2100 942
942 C 103.735000 71.468000 75.263000 2113 941 944 943
943 O2 102.677000 71.671000 75.881000 2100 942
944 CT 105.038000 71.937000 75.837000 2101 949 942 950 945
945 N3 104.961000 72.772000 77.060000 2102 944 948 946 947
946 H 105.865000 72.948000 77.474000 2103 945
947 H 104.182000 72.508000 77.647000 2103 945
948 H 104.665000 73.682000 76.739000 2103 945
949 H1 105.442000 72.614000 75.085000 2104 944
950 CT 106.156000 70.810000 76.087000 2105 951 944 952 953
951 HC 106.399000 70.486000 75.074000 2106 950
952 HC 107.017000 71.272000 76.571000 2106 950
953 CT 105.666000 69.593000 76.865000 2107 950 955 956 954
954 HC 105.746000 69.850000 77.921000 2108 953
955 HC 104.646000 69.338000 76.577000 2108 953
956 C 106.482000 68.386000 76.631000 2109 957 953 958
957 O 107.315000 68.314000 75.738000 2110 956
958 N 106.421000 67.380000 77.464000 2111 956 960 959
959 H 105.796000 67.414000 78.257000 2112 958
960 H 107.008000 66.565000 77.365000 2112 958
961 O2 103.371000 74.806000 81.314000 2100 962
962 C 103.417000 75.115000 80.092000 2113 964 963 961
963 O2 104.490000 75.100000 79.517000 2100 962
964 CT 102.161000 75.649000 79.457000 2101 965 970 962 969
965 N3 102.420000 76.275000 78.124000 2102 967 966 968 964
966 H 101.530000 76.478000 77.692000 2103 965
967 H 102.887000 75.678000 77.457000 2103 965
968 H 102.841000 77.190000 78.199000 2103 965
969 H1 101.707000 76.366000 80.142000 2104 964
970 CT 101.137000 74.529000 79.394000 2105 973 972 964 971
971 HC 101.069000 74.116000 80.400000 2106 970
972 HC 100.157000 74.977000 79.226000 2106 970
973 CT 101.431000 73.420000 78.368000 2107 974 976 975 970
974 HC 101.587000 73.866000 77.386000 2108 973
975 HC 102.429000 73.007000 78.515000 2108 973
976 C 100.460000 72.280000 78.476000 2109 978 973 977
977 O 99.532000 72.252000 79.305000 2110 976
978 N 100.488000 71.421000 77.522000 2111 979 980 976
979 H 101.069000 71.521000 76.702000 2112 978
980 H 99.927000 70.586000 77.608000 2112 978
981 O2 111.276000 73.835000 83.774000 2100 982
982 C 111.267000 73.465000 82.570000 2113 983 984 981
983 O2 110.287000 73.615000 81.844000 2100 982
984 CT 112.613000 72.910000 82.072000 2101 985 990 982 989
985 N3 112.521000 72.237000 80.732000 2102 987 986 988 984
986 H 113.339000 71.695000 80.495000 2103 985
987 H 112.287000 72.949000 80.054000 2103 985
988 H 111.849000 71.491000 80.840000 2103 985
989 H1 112.888000 72.138000 82.791000 2104 984
990 CT 113.740000 74.044000 82.044000 2105 993 992 984 991
991 HC 113.899000 74.549000 82.997000 2106 990
992 HC 114.646000 73.493000 81.793000 2106 990
993 CT 113.408000 75.238000 81.119000 2107 994 996 995 990
994 HC 113.485000 74.821000 80.115000 2108 993
995 HC 112.363000 75.526000 81.234000 2108 993
996 C 114.370000 76.400000 81.145000 2109 998 993 997
997 O 115.407000 76.430000 81.846000 2110 996
998 N 114.193000 77.366000 80.342000 2111 999 1000 996
999 H 113.497000 77.249000 79.620000 2112 998
1000 H 114.901000 78.070000 80.187000 2112 998
1001 O2 111.170000 69.910000 76.546000 2100 1002
1002 C 111.236000 69.556000 77.729000 2113 1001 1004 1003
1003 O2 112.275000 69.635000 78.392000 2100 1002
1004 CT 109.880000 69.088000 78.356000 2101 1002 1009 1010 1005
1005 N3 110.064000 68.482000 79.697000 2102 1004 1008 1006 1007
1006 H 109.197000 68.277000 80.171000 2103 1005
1007 H 110.645000 69.073000 80.274000 2103 1005
1008 H 110.384000 67.524000 79.690000 2103 1005
1009 H1 109.509000 68.276000 77.730000 2104 1004
1010 CT 108.871000 70.255000 78.410000 2105 1011 1004 1012 1013
1011 HC 108.743000 70.570000 77.374000 2106 1010
1012 HC 107.934000 69.896000 78.837000 2106 1010
1013 CT 109.219000 71.440000 79.258000 2107 1010 1015 1016 1014
1014 HC 109.390000 71.144000 80.293000 2108 1013
1015 HC 110.230000 71.660000 78.915000 2108 1013
1016 C 108.328000 72.668000 79.131000 2109 1017 1013 1018
1017 O 107.473000 72.859000 78.289000 2110 1016
1018 N 108.337000 73.566000 80.059000 2111 1016 1020 1019
1019 H 109.055000 73.456000 80.760000 2112 1018
1020 H 107.517000 74.134000 80.217000 2112 1018
1021 O2 103.565000 71.014000 79.096000 2100 1022
1022 C 103.687000 71.311000 80.325000 2113 1021 1024 1023
1023 O2 102.739000 71.258000 81.111000 2100 1022
1024 CT 105.002000 71.863000 80.869000 2101 1029 1022 1030 1025
1025 N3 104.794000 72.595000 82.171000 2102 1024 1028 1026 1027
1026 H 105.702000 72.761000 82.580000 2103 1025
1027 H 104.280000 72.109000 82.892000 2103 1025
1028 H 104.454000 73.517000 81.936000 2103 1025
1029 H1 105.393000 72.520000 80.092000 2104 1024
1030 CT 106.045000 70.732000 81.021000 2105 1031 1024 1032 1033
1031 HC 106.194000 70.362000 80.007000 2106 1030
1032 HC 107.016000 71.147000 81.290000 2106 1030
1033 CT 105.669000 69.554000 81.945000 2107 1030 1036 1035 1034
1034 HC 105.774000 69.826000 82.995000 2108 1033
1035 HC 104.611000 69.324000 81.820000 2108 1033
1036 C 106.524000 68.354000 81.774000 2109 1037 1033 1038
1037 O 107.407000 68.385000 80.907000 2110 1036
1038 N 106.621000 67.499000 82.750000 2111 1036 1040 1039
1039 H 105.772000 67.421000 83.291000 2112 1038
1040 H 107.286000 66.749000 82.634000 2112 1038
1041 O2 111.397000 81.290000 58.386000 2100 1042
1042 C 111.419000 80.899000 57.215000 2113 1043 1044 1041
1043 O2 110.487000 80.940000 56.407000 2100 1042
1044 CT 112.740000 80.385000 56.706000 2101 1045 1050 1042 1049
1045 N3 112.630000 79.796000 55.343000 2102 1048 1047 1046 1044
1046 H 112.087000 78.945000 55.377000 2103 1045
1047 H 113.575000 79.553000 55.081000 2103 1045
1048 H 112.249000 80.454000 54.679000 2103 1045
1049 H1 113.135000 79.621000 57.375000 2104 1044
1050 CT 113.795000 81.495000 56.781000 2105 1053 1052 1044 1051
1051 HC 113.893000 81.834000 57.812000 2106 1050
1052 HC 114.778000 81.144000 56.467000 2106 1050
1053 CT 113.525000 82.740000 55.843000 2107 1054 1055 1056 1050
1054 HC 113.493000 82.535000 54.772000 2108 1053
1055 HC 112.559000 83.117000 56.179000 2108 1053
1056 C 114.504000 83.861000 56.181000 2109 1058 1053 1057
1057 O 115.360000 83.830000 57.027000 2110 1056
1058 N 114.375000 84.962000 55.537000 2111 1059 1060 1056
1059 H 113.632000 84.909000 54.856000 2112 1058
1060 H 115.094000 85.671000 55.579000 2112 1058
1061 O2 103.356000 82.397000 61.277000 2100 1062
1062 C 103.337000 82.703000 60.102000 2113 1063 1064 1061
1063 O2 104.318000 82.546000 59.369000 2100 1062
1064 CT 101.999000 83.225000 59.570000 2101 1065 1070 1062 1069
1065 N3 102.245000 84.005000 58.345000 2102 1068 1067 1066 1064
1066 H 102.890000 84.756000 58.548000 2103 1065
1067 H 101.373000 84.340000 57.962000 2103 1065
1068 H 102.723000 83.465000 57.638000 2103 1065
1069 H1 101.516000 83.871000 60.303000 2104 1064
1070 CT 100.932000 82.064000 59.399000 2105 1073 1072 1064 1071
1071 HC 100.815000 81.444000 60.288000 2106 1070
1072 HC 99.992000 82.519000 59.085000 2106 1070
1073 CT 101.336000 80.998000 58.344000 2107 1074 1076 1075 1070
1074 HC 101.346000 81.412000 57.336000 2108 1073
1075 HC 102.343000 80.668000 58.600000 2108 1073
1076 C 100.420000 79.838000 58.231000 2109 1078 1073 1077
1077 O 99.511000 79.726000 59.088000 2110 1076
1078 N 100.495000 78.947000 57.273000 2111 1079 1080 1076
1079 H 101.339000 78.896000 56.719000 2112 1078
1080 H 99.917000 78.121000 57.221000 2112 1078
1081 O2 111.384000 81.360000 63.594000 2100 1082
1082 C 111.494000 81.058000 62.373000 2113 1083 1084 1081
1083 O2 110.576000 81.339000 61.567000 2100 1082
1084 CT 112.812000 80.467000 61.753000 2101 1085 1090 1082 1089
1085 N3 112.569000 79.797000 60.452000 2102 1086 1088 1087 1084
1086 H 112.237000 80.497000 59.804000 2103 1085
1087 H 111.944000 79.011000 60.556000 2103 1085
1088 H 113.400000 79.512000 59.953000 2103 1085
1089 H1 113.118000 79.708000 62.473000 2104 1084
1090 CT 113.749000 81.555000 61.736000 2105 1093 1092 1084 1091
1091 HC 113.750000 81.963000 62.746000 2106 1090
1092 HC 114.765000 81.167000 61.655000 2106 1090
1093 CT 113.551000 82.758000 60.771000 2107 1094 1095 1096 1090
1094 HC 113.683000 82.447000 59.735000 2108 1093
1095 HC 112.534000 83.135000 60.880000 2108 1093
1096 C 114.554000 83.866000 61.084000 2109 1098 1093 1097
1097 O 115.348000 83.797000 62.023000 2110 1096
1098 N 114.473000 84.948000 60.391000 2111 1099 1100 1096
1099 H 113.836000 84.853000 59.613000 2112 1098
1100 H 114.978000 85.778000 60.664000 2112 1098
1101 O2 111.261000 77.685000 56.587000 2100 1102
1102 C 111.261000 77.273000 57.756000 2113 1101 1104 1103
1103 O2 112.286000 77.186000 58.471000 2100 1102
1104 CT 109.962000 76.698000 58.326000 2101 1109 1102 1110 1105
1105 N3 110.251000 76.138000 59.676000 2102 1104 1106 1107 1108
1106 H 110.622000 75.201000 59.610000 2103 1105
1107 H 109.358000 76.122000 60.148000 2103 1105
1108 H 110.937000 76.708000 60.150000 2103 1105
1109 H1 109.684000 75.856000 57.692000 2104 1104
1110 CT 108.880000 77.758000 58.349000 2105 1111 1104 1112 1113
1111 HC 108.710000 78.092000 57.326000 2106 1110
1112 HC 107.970000 77.257000 58.679000 2106 1110
1113 CT 109.208000 78.966000 59.268000 2107 1110 1115 1116 1114
1114 HC 109.182000 78.567000 60.282000 2108 1113
1115 HC 110.203000 79.345000 59.036000 2108 1113
1116 C 108.146000 80.063000 59.197000 2109 1117 1113 1118
1117 O 107.270000 80.088000 58.386000 2110 1116
1118 N 108.274000 80.967000 60.151000 2111 1116 1120 1119
1119 H 109.044000 80.941000 60.805000 2112 1118
1120 H 107.604000 81.705000 60.316000 2112 1118
1121 O2 103.448000 78.506000 58.906000 2100 1122
1122 C 103.499000 78.742000 60.130000 2113 1121 1124 1123
1123 O2 102.614000 78.240000 60.851000 2100 1122
1124 CT 104.740000 79.371000 60.814000 2101 1122 1129 1130 1125
1125 N3 104.545000 80.129000 62.084000 2102 1124 1127 1128 1126
1126 H 104.314000 79.470000 62.813000 2103 1125
1127 H 103.790000 80.785000 61.945000 2103 1125
1128 H 105.354000 80.684000 62.327000 2103 1125
1129 H1 105.219000 80.108000 60.169000 2104 1124
1130 CT 105.811000 78.225000 60.898000 2105 1131 1124 1132 1133
1131 HC 105.824000 77.822000 59.885000 2106 1130
1132 HC 106.814000 78.593000 61.115000 2106 1130
1133 CT 105.469000 77.087000 61.873000 2107 1130 1135 1136 1134
1134 HC 105.336000 77.467000 62.886000 2108 1133
1135 HC 104.538000 76.685000 61.474000 2108 1133
1136 C 106.577000 76.030000 61.765000 2109 1137 1133 1138
1137 O 107.469000 76.092000 60.957000 2110 1136
1138 N 106.494000 74.977000 62.551000 2111 1136 1140 1139
1139 H 105.629000 74.986000 63.073000 2112 1138
1140 H 107.114000 74.180000 62.579000 2112 1138
1141 O2 103.619000 82.180000 66.202000 2100 1142
1142 C 103.510000 82.480000 64.988000 2113 1143 1144 1141
1143 O2 104.344000 82.215000 64.115000 2100 1142
1144 CT 102.225000 83.192000 64.543000 2101 1145 1150 1142 1149
1145 N3 102.297000 83.970000 63.344000 2102 1147 1146 1148 1144
1146 H 101.418000 84.116000 62.868000 2103 1145
1147 H 102.782000 83.371000 62.691000 2103 1145
1148 H 102.749000 84.872000 63.390000 2103 1145
1149 H1 101.864000 83.762000 65.399000 2104 1144
1150 CT 101.213000 82.062000 64.382000 2105 1153 1152 1144 1151
1151 HC 101.066000 81.702000 65.400000 2106 1150
1152 HC 100.294000 82.510000 64.005000 2106 1150
1153 CT 101.513000 80.982000 63.330000 2107 1154 1155 1156 1150
1154 HC 101.452000 81.407000 62.328000 2108 1153
1155 HC 102.539000 80.647000 63.480000 2108 1153
1156 C 100.561000 79.824000 63.520000 2109 1158 1153 1157
1157 O 99.572000 79.840000 64.259000 2110 1156
1158 N 100.709000 78.902000 62.699000 2111 1159 1160 1156
1159 H 101.499000 78.825000 62.074000 2112 1158
1160 H 100.006000 78.179000 62.633000 2112 1158
1161 O2 111.262000 81.368000 68.523000 2100 1162
1162 C 111.288000 80.917000 67.363000 2113 1163 1164 1161
1163 O2 110.268000 80.945000 66.658000 2100 1162
1164 CT 112.642000 80.397000 66.864000 2101 1165 1170 1162 1169
1165 N3 112.440000 79.717000 65.542000 2102 1168 1167 1166 1164
1166 H 111.938000 78.842000 65.587000 2103 1165
1167 H 113.352000 79.657000 65.113000 2103 1165
1168 H 111.803000 80.284000 65.002000 2103 1165
1169 H1 112.987000 79.633000 67.561000 2104 1164
1170 CT 113.683000 81.538000 66.912000 2105 1173 1172 1164 1171
1171 HC 113.755000 81.869000 67.948000 2106 1170
1172 HC 114.676000 81.154000 66.680000 2106 1170
1173 CT 113.493000 82.748000 66.008000 2107 1174 1175 1176 1170
1174 HC 113.533000 82.501000 64.947000 2108 1173
1175 HC 112.495000 83.141000 66.200000 2108 1173
1176 C 114.467000 83.895000 66.277000 2109 1178 1173 1177
1177 O 115.140000 84.020000 67.290000 2110 1176
1178 N 114.546000 84.787000 65.290000 2111 1179 1180 1176
1179 H 113.865000 84.623000 64.562000 2112 1178
1180 H 115.071000 85.650000 65.312000 2112 1178
1181 O2 111.274000 77.752000 61.681000 2100 1182
1182 C 111.311000 77.352000 62.871000 2113 1181 1184 1183
1183 O2 112.289000 77.231000 63.596000 2100 1182
1184 CT 110.006000 76.685000 63.301000 2101 1189 1182 1190 1185
1185 N3 110.166000 75.961000 64.537000 2102 1184 1186 1187 1188
1186 H 110.685000 75.110000 64.377000 2103 1185
1187 H 109.306000 75.691000 64.991000 2103 1185
1188 H 110.716000 76.542000 65.154000 2103 1185
1189 H1 109.602000 75.940000 62.616000 2104 1184
1190 CT 108.892000 77.736000 63.398000 2105 1191 1184 1192 1193
1191 HC 108.553000 77.987000 62.393000 2106 1190
1192 HC 107.991000 77.239000 63.757000 2106 1190
1193 CT 109.177000 78.946000 64.300000 2107 1190 1195 1196 1194
1194 HC 109.254000 78.623000 65.339000 2108 1193
1195 HC 110.086000 79.497000 64.056000 2108 1193
1196 C 108.072000 79.965000 64.158000 2109 1197 1193 1198
1197 O 107.247000 79.972000 63.265000 2110 1196
1198 N 107.975000 80.857000 65.126000 2111 1196 1200 1199
1199 H 108.697000 80.957000 65.825000 2112 1198
1200 H 107.273000 81.570000 64.987000 2112 1198
1201 O2 103.534000 78.475000 64.151000 2100 1202
1202 C 103.594000 78.741000 65.342000 2113 1201 1204 1203
1203 O2 102.632000 78.645000 66.131000 2100 1202
1204 CT 104.946000 79.301000 65.821000 2101 1209 1202 1210 1205
1205 N3 104.817000 79.905000 67.183000 2102 1204 1208 1206 1207
1206 H 105.700000 80.125000 67.621000 2103 1205
1207 H 104.254000 79.318000 67.782000 2103 1205
1208 H 104.343000 80.780000 67.012000 2103 1205
1209 H1 105.196000 80.103000 65.126000 2104 1204
1210 CT 105.944000 78.142000 65.801000 2105 1211 1204 1212 1213
1211 HC 106.111000 77.763000 64.792000 2106 1210
1212 HC 106.894000 78.471000 66.222000 2106 1210
1213 CT 105.652000 76.931000 66.614000 2107 1210 1215 1216 1214
1214 HC 105.553000 77.208000 67.663000 2108 1213
1215 HC 104.626000 76.638000 66.392000 2108 1213
1216 C 106.663000 75.857000 66.505000 2109 1217 1213 1218
1217 O 107.506000 75.887000 65.663000 2110 1216
1218 N 106.672000 75.025000 67.494000 2111 1216 1220 1219
1219 H 105.938000 74.958000 68.185000 2112 1218
1220 H 107.218000 74.186000 67.360000 2112 1218
1221 O2 103.419000 82.434000 71.189000 2100 1222
1222 C 103.357000 82.667000 69.980000 2113 1223 1224 1221
1223 O2 104.259000 82.333000 69.161000 2100 1222
1224 CT 102.029000 83.205000 69.418000 2101 1225 1230 1222 1229
1225 N3 102.251000 83.856000 68.081000 2102 1226 1228 1227 1224
1226 H 102.931000 83.364000 67.520000 2103 1225
1227 H 102.609000 84.776000 68.294000 2103 1225
1228 H 101.344000 84.019000 67.668000 2103 1225
1229 H1 101.577000 83.878000 70.146000 2104 1224
1230 CT 101.017000 82.077000 69.358000 2105 1233 1232 1224 1231
1231 HC 100.824000 81.833000 70.403000 2106 1230
1232 HC 100.156000 82.577000 68.915000 2106 1230
1233 CT 101.332000 80.886000 68.471000 2107 1234 1235 1236 1230
1234 HC 101.322000 81.226000 67.436000 2108 1233
1235 HC 102.356000 80.517000 68.527000 2108 1233
1236 C 100.394000 79.793000 68.632000 2109 1238 1233 1237
1237 O 99.545000 79.709000 69.510000 2110 1236
1238 N 100.350000 78.884000 67.744000 2111 1239 1240 1236
1239 H 101.010000 78.870000 66.980000 2112 1238
1240 H 99.595000 78.213000 67.756000 2112 1238
1241 O2 111.658000 81.326000 73.762000 2100 1242
1242 C 111.611000 80.974000 72.582000 2113 1243 1244 1241
1243 O2 110.607000 81.257000 71.877000 2100 1242
1244 CT 112.895000 80.432000 71.891000 2101 1245 1250 1249 1242
1245 N3 112.579000 79.961000 70.489000 2102 1246 1248 1247 1244
1246 H 112.147000 80.686000 69.933000 2103 1245
1247 H 111.928000 79.207000 70.655000 2103 1245
1248 H 113.378000 79.567000 70.014000 2103 1245
1249 H1 113.255000 79.625000 72.530000 2104 1244
1250 CT 113.944000 81.525000 71.822000 2105 1253 1252 1244 1251
1251 HC 114.064000 81.869000 72.850000 2106 1250
1252 HC 114.843000 81.047000 71.433000 2106 1250
1253 CT 113.579000 82.678000 70.834000 2107 1254 1256 1255 1250
1254 HC 113.553000 82.294000 69.814000 2108 1253
1255 HC 112.579000 83.083000 70.986000 2108 1253
1256 C 114.605000 83.840000 70.979000 2109 1258 1253 1257
1257 O 115.524000 83.818000 71.767000 2110 1256
1258 N 114.501000 84.872000 70.213000 2111 1259 1260 1256
1259 H 113.849000 84.827000 69.443000 2112 1258
1260 H 115.151000 85.616000 70.423000 2112 1258
1261 O2 111.225000 77.529000 66.572000 2100 1262
1262 C 111.228000 77.164000 67.776000 2113 1261 1263 1264
1263 O2 112.240000 77.379000 68.459000 2100 1262
1264 CT 109.948000 76.626000 68.513000 2101 1262 1269 1270 1265
1265 N3 110.199000 75.991000 69.809000 2102 1264 1267 1266 1268
1266 H 110.904000 76.546000 70.273000 2103 1265
1267 H 110.531000 75.040000 69.738000 2103 1265
1268 H 109.312000 75.905000 70.284000 2103 1265
1269 H1 109.546000 75.832000 67.884000 2104 1264
1270 CT 108.855000 77.612000 68.498000 2105 1271 1264 1272 1273
1271 HC 108.598000 77.924000 67.486000 2106 1270
1272 HC 107.960000 77.098000 68.849000 2106 1270
1273 CT 109.197000 78.798000 69.393000 2107 1270 1275 1276 1274
1274 HC 109.091000 78.441000 70.417000 2108 1273
1275 HC 110.212000 79.149000 69.207000 2108 1273
1276 C 108.166000 79.887000 69.251000 2109 1277 1273 1278
1277 O 107.201000 79.865000 68.522000 2110 1276
1278 N 108.397000 80.838000 70.091000 2111 1276 1280 1279
1279 H 109.164000 80.756000 70.742000 2112 1278
1280 H 107.884000 81.706000 70.148000 2112 1278
1281 O2 103.666000 78.440000 69.146000 2100 1282
1282 C 103.615000 78.963000 70.285000 2113 1281 1283 1284
1283 O2 102.589000 78.837000 70.919000 2100 1282
1284 CT 104.861000 79.583000 70.920000 2101 1289 1282 1290 1285
1285 N3 104.567000 80.144000 72.277000 2102 1284 1287 1288 1286
1286 H 104.034000 79.438000 72.765000 2103 1285
1287 H 104.079000 81.007000 72.086000 2103 1285
1288 H 105.448000 80.259000 72.758000 2103 1285
1289 H1 105.301000 80.328000 70.258000 2104 1284
1290 CT 105.966000 78.572000 71.052000 2105 1291 1284 1292 1293
1291 HC 106.191000 78.175000 70.062000 2106 1290
1292 HC 106.912000 78.970000 71.418000 2106 1290
1293 CT 105.697000 77.319000 71.839000 2107 1290 1295 1296 1294
1294 HC 105.573000 77.574000 72.891000 2108 1293
1295 HC 104.760000 76.873000 71.505000 2108 1293
1296 C 106.633000 76.109000 71.614000 2109 1297 1293 1298
1297 O 107.703000 76.268000 71.095000 2110 1296
1298 N 106.297000 75.021000 72.165000 2111 1296 1300 1299
1299 H 105.547000 75.050000 72.841000 2112 1298
1300 H 107.001000 74.298000 72.204000 2112 1298
1301 O2 103.605000 82.399000 76.057000 2100 1302
1302 C 103.476000 82.682000 74.795000 2113 1303 1304 1301
1303 O2 104.443000 82.652000 74.018000 2100 1302
1304 CT 102.139000 83.178000 74.319000 2101 1305 1310 1302 1309
1305 N3 102.241000 83.889000 73.006000 2102 1307 1306 1308 1304
1306 H 101.389000 83.967000 72.469000 2103 1305
1307 H 102.973000 83.471000 72.449000 2103 1305
1308 H 102.611000 84.815000 73.169000 2103 1305
1309 H1 101.939000 83.907000 75.104000 2104 1304
1310 CT 101.110000 82.095000 74.266000 2105 1313 1312 1304 1311
1311 HC 101.159000 81.669000 75.267000 2106 1310
1312 HC 100.085000 82.438000 74.120000 2106 1310
1313 CT 101.374000 80.957000 73.299000 2107 1314 1315 1316 1310
1314 HC 101.155000 81.272000 72.278000 2108 1313
1315 HC 102.401000 80.607000 73.405000 2108 1313
1316 C 100.394000 79.784000 73.583000 2109 1318 1313 1317
1317 O 99.737000 79.791000 74.588000 2110 1316
1318 N 100.383000 78.804000 72.680000 2111 1319 1320 1316
1319 H 101.043000 78.849000 71.917000 2112 1318
1320 H 99.710000 78.052000 72.710000 2112 1318
1321 O2 111.670000 81.707000 78.740000 2100 1322
1322 C 111.687000 81.235000 77.580000 2113 1323 1324 1321
1323 O2 110.696000 81.346000 76.826000 2100 1322
1324 CT 112.952000 80.617000 77.063000 2101 1325 1330 1322 1329
1325 N3 112.726000 79.921000 75.778000 2102 1328 1327 1326 1324
1326 H 112.066000 79.167000 75.906000 2103 1325
1327 H 113.570000 79.532000 75.384000 2103 1325
1328 H 112.244000 80.538000 75.141000 2103 1325
1329 H1 113.311000 79.935000 77.834000 2104 1324
1330 CT 113.938000 81.769000 77.041000 2105 1333 1332 1324 1331
1331 HC 114.074000 82.254000 78.008000 2106 1330
1332 HC 114.899000 81.338000 76.762000 2106 1330
1333 CT 113.621000 82.862000 75.988000 2107 1334 1335 1336 1330
1334 HC 113.716000 82.489000 74.969000 2108 1333
1335 HC 112.580000 83.186000 75.989000 2108 1333
1336 C 114.607000 84.016000 76.137000 2109 1338 1333 1337
1337 O 115.492000 84.049000 76.983000 2110 1336
1338 N 114.386000 85.043000 75.368000 2111 1339 1340 1336
1339 H 113.612000 85.056000 74.719000 2112 1338
1340 H 115.136000 85.711000 75.270000 2112 1338
1341 O2 111.319000 77.819000 71.600000 2100 1342
1342 C 111.329000 77.512000 72.792000 2113 1341 1344 1343
1343 O2 112.316000 77.620000 73.545000 2100 1342
1344 CT 109.984000 76.954000 73.285000 2101 1349 1342 1350 1345
1345 N3 110.090000 76.197000 74.543000 2102 1344 1347 1348 1346
1346 H 110.524000 76.685000 75.314000 2103 1345
1347 H 110.700000 75.399000 74.437000 2103 1345
1348 H 109.156000 75.930000 74.822000 2103 1345
1349 H1 109.562000 76.311000 72.512000 2104 1344
1350 CT 108.906000 78.048000 73.330000 2105 1351 1344 1352 1353
1351 HC 108.870000 78.621000 72.404000 2106 1350
1352 HC 107.939000 77.584000 73.527000 2106 1350
1353 CT 109.117000 79.128000 74.400000 2107 1350 1355 1356 1354
1354 HC 109.362000 78.630000 75.338000 2108 1353
1355 HC 110.021000 79.692000 74.175000 2108 1353
1356 C 108.088000 80.157000 74.542000 2109 1357 1353 1358
1357 O 107.140000 80.249000 73.773000 2110 1356
1358 N 108.271000 81.062000 75.453000 2111 1356 1360 1359
1359 H 109.125000 81.085000 75.993000 2112 1358
1360 H 107.646000 81.851000 75.528000 2112 1358
1361 O2 103.490000 78.500000 74.074000 2100 1362
1362 C 103.440000 78.832000 75.284000 2113 1361 1364 1363
1363 O2 102.448000 78.761000 76.090000 2100 1362
1364 CT 104.820000 79.408000 75.876000 2101 1369 1362 1370 1365
1365 N3 104.606000 80.008000 77.194000 2102 1364 1368 1366 1367
1366 H 105.490000 80.248000 77.620000 2103 1365
1367 H 103.959000 79.456000 77.740000 2103 1365
1368 H 104.235000 80.928000 77.004000 2103 1365
1369 H1 105.179000 80.212000 75.233000 2104 1364
1370 CT 105.872000 78.297000 75.939000 2105 1371 1364 1372 1373
1371 HC 106.000000 77.870000 74.944000 2106 1370
1372 HC 106.831000 78.749000 76.195000 2106 1370
1373 CT 105.588000 77.232000 76.965000 2107 1370 1375 1376 1374
1374 HC 105.758000 77.658000 77.953000 2108 1373
1375 HC 104.586000 76.807000 76.891000 2108 1373
1376 C 106.556000 76.116000 76.891000 2109 1377 1373 1378
1377 O 107.244000 75.894000 75.897000 2110 1376
1378 N 106.658000 75.326000 77.909000 2111 1376 1380 1379
1379 H 105.925000 75.398000 78.601000 2112 1378
1380 H 107.344000 74.587000 77.844000 2112 1378
1381 O2 103.288000 82.385000 81.144000 2100 1382
1382 C 103.392000 82.715000 79.947000 2113 1383 1384 1381
1383 O2 104.373000 82.452000 79.182000 2100 1382
1384 CT 102.108000 83.273000 79.354000 2101 1385 1390 1382 1389
1385 N3 102.305000 83.833000 78.026000 2102 1386 1387 1388 1384
1386 H 101.408000 83.724000 77.575000 2103 1385
1387 H 103.057000 83.329000 77.577000 2103 1385
1388 H 102.603000 84.797000 77.988000 2103 1385
1389 H1 101.730000 84.091000 79.966000 2104 1384
1390 CT 100.996000 82.169000 79.296000 2105 1393 1392 1384 1391
1391 HC 100.749000 81.821000 80.299000 2106 1390
1392 HC 100.078000 82.603000 78.899000 2106 1390
1393 CT 101.322000 80.919000 78.529000 2107 1394 1396 1395 1390
1394 HC 101.419000 81.288000 77.508000 2108 1393
1395 HC 102.242000 80.456000 78.887000 2108 1393
1396 C 100.212000 79.853000 78.572000 2109 1398 1393 1397
1397 O 99.264000 79.965000 79.367000 2110 1396
1398 N 100.218000 78.849000 77.725000 2111 1399 1400 1396
1399 H 100.755000 78.974000 76.879000 2112 1398
1400 H 99.410000 78.259000 77.864000 2112 1398
1401 O2 111.577000 81.720000 83.658000 2100 1402
1402 C 111.523000 81.208000 82.547000 2113 1403 1404 1401
1403 O2 110.533000 81.257000 81.803000 2100 1402
1404 CT 112.845000 80.608000 82.017000 2101 1405 1410 1402 1409
1405 N3 112.659000 79.959000 80.720000 2102 1408 1407 1406 1404
1406 H 112.043000 79.160000 80.750000 2103 1405
1407 H 113.553000 79.801000 80.277000 2103 1405
1408 H 112.147000 80.646000 80.186000 2103 1405
1409 H1 113.223000 79.933000 82.786000 2104 1404
1410 CT 113.943000 81.751000 81.941000 2105 1413 1412 1404 1411
1411 HC 114.091000 82.192000 82.927000 2106 1410
1412 HC 114.881000 81.267000 81.671000 2106 1410
1413 CT 113.716000 82.801000 80.870000 2107 1414 1415 1416 1410
1414 HC 113.833000 82.289000 79.916000 2108 1413
1415 HC 112.730000 83.263000 80.918000 2108 1413
1416 C 114.762000 83.887000 80.968000 2109 1418 1413 1417
1417 O 115.693000 83.822000 81.736000 2110 1416
1418 N 114.711000 84.908000 80.171000 2111 1419 1420 1416
1419 H 114.022000 84.903000 79.433000 2112 1418
1420 H 115.409000 85.638000 80.184000 2112 1418
1421 O2 111.219000 77.666000 76.548000 2100 1422
1422 C 111.262000 77.371000 77.722000 2113 1421 1423 1424
1423 O2 112.276000 77.539000 78.437000 2100 1422
1424 CT 110.002000 76.806000 78.444000 2101 1429 1422 1430 1425
1425 N3 110.083000 76.139000 79.824000 2102 1424 1428 1426 1427
1426 H 109.237000 75.690000 80.146000 2103 1425
1427 H 110.482000 76.757000 80.516000 2103 1425
1428 H 110.700000 75.377000 79.582000 2103 1425
1429 H1 109.586000 76.151000 77.680000 2104 1424
1430 CT 108.982000 77.928000 78.508000 2105 1431 1424 1432 1433
1431 HC 108.840000 78.135000 77.447000 2106 1430
1432 HC 107.992000 77.520000 78.716000 2106 1430
1433 CT 109.250000 79.088000 79.417000 2107 1430 1435 1436 1434
1434 HC 109.173000 78.810000 80.468000 2108 1433
1435 HC 110.219000 79.510000 79.150000 2108 1433
1436 C 108.173000 80.176000 79.226000 2109 1437 1433 1438
1437 O 107.130000 80.016000 78.563000 2110 1436
1438 N 108.439000 81.234000 79.843000 2111 1436 1440 1439
1439 H 109.226000 81.197000 80.474000 2112 1438
1440 H 107.747000 81.969000 79.881000 2112 1438
1441 O2 103.677000 78.413000 79.167000 2100 1442
1442 C 103.549000 78.875000 80.280000 2113 1441 1444 1443
1443 O2 102.486000 78.823000 81.035000 2100 1442
1444 CT 104.886000 79.367000 80.907000 2101 1442 1449 1450 1445
1445 N3 104.685000 80.046000 82.227000 2102 1444 1447 1448 1446
1446 H 104.286000 79.338000 82.826000 2103 1445
1447 H 104.216000 80.932000 82.109000 2103 1445
1448 H 105.648000 80.159000 82.511000 2103 1445
1449 H1 105.237000 80.194000 80.290000 2104 1444
1450 CT 105.893000 78.333000 80.967000 2105 1451 1444 1452 1453
1451 HC 106.070000 77.836000 80.013000 2106 1450
1452 HC 106.792000 78.911000 81.182000 2106 1450
1453 CT 105.575000 77.218000 81.963000 2107 1450 1456 1455 1454
1454 HC 105.739000 77.497000 83.003000 2108 1453
1455 HC 104.553000 76.856000 81.849000 2108 1453
1456 C 106.574000 76.095000 81.758000 2109 1457 1453 1458
1457 O 107.578000 76.165000 81.105000 2110 1456
1458 N 106.407000 74.991000 82.497000 2111 1456 1460 1459
1459 H 105.478000 74.978000 82.891000 2112 1458
1460 H 107.122000 74.293000 82.645000 2112 1458
1461 O2 103.169000 82.314000 86.236000 2100 1462
1462 C 103.161000 82.678000 85.004000 2113 1463 1464 1461
1463 O2 104.147000 82.649000 84.307000 2100 1462
1464 CT 101.915000 83.128000 84.364000 2101 1465 1470 1462 1469
1465 N3 102.109000 83.851000 83.125000 2102 1467 1466 1468 1464
1466 H 101.243000 84.053000 82.646000 2103 1465
1467 H 102.688000 83.290000 82.516000 2103 1465
1468 H 102.605000 84.701000 83.349000 2103 1465
1469 H1 101.526000 83.904000 85.023000 2104 1464
1470 CT 100.999000 81.957000 84.292000 2105 1473 1472 1464 1471
1471 HC 100.929000 81.438000 85.248000 2106 1470
1472 HC 100.023000 82.434000 84.197000 2106 1470
1473 CT 101.241000 80.857000 83.273000 2107 1474 1475 1476 1470
1474 HC 101.090000 81.276000 82.278000 2108 1473
1475 HC 102.279000 80.541000 83.175000 2108 1473
1476 C 100.325000 79.623000 83.494000 2109 1478 1473 1477
1477 O 99.388000 79.568000 84.246000 2110 1476
1478 N 100.519000 78.582000 82.736000 2111 1479 1480 1476
1479 H 101.251000 78.678000 82.047000 2112 1478
1480 H 99.904000 77.848000 83.056000 2112 1478
1481 O2 111.188000 77.677000 81.742000 2100 1482
1482 C 111.140000 77.377000 82.973000 2113 1481 1484 1483
1483 O2 112.109000 77.448000 83.747000 2100 1482
1484 CT 109.812000 76.820000 83.484000 2101 1489 1482 1490 1485
1485 N3 109.999000 76.172000 84.797000 2102 1484 1486 1487 1488
1486 H 110.261000 75.196000 84.798000 2103 1485
1487 H 109.118000 76.251000 85.284000 2103 1485
1488 H 110.711000 76.658000 85.322000 2103 1485
1489 H1 109.439000 76.071000 82.786000 2104 1484
1490 CT 108.765000 77.913000 83.429000 2105 1491 1484 1492 1493
1491 HC 108.524000 78.082000 82.380000 2106 1490
1492 HC 107.931000 77.422000 83.929000 2106 1490
1493 CT 109.163000 79.137000 84.196000 2107 1490 1495 1496 1494
1494 HC 109.502000 78.845000 85.189000 2108 1493
1495 HC 110.073000 79.546000 83.756000 2108 1493
1496 C 108.035000 80.133000 84.350000 2109 1497 1493 1498
1497 O 107.195000 80.134000 83.549000 2110 1496
1498 N 107.960000 80.847000 85.391000 2111 1496 1500 1499
1499 H 108.688000 80.752000 86.084000 2112 1498
1500 H 107.246000 81.559000 85.449000 2112 1498
1501 O2 111.327000 85.188000 56.754000 2100 1502
1502 C 111.302000 84.809000 57.950000 2113 1501 1504 1503
1503 O2 112.253000 84.991000 58.747000 2100 1502
1504 CT 110.007000 84.163000 58.373000 2101 1509 1502 1510 1505
1505 N3 110.114000 83.661000 59.710000 2102 1504 1507 1508 1506
1506 H 110.515000 84.262000 60.416000 2103 1505
1507 H 110.607000 82.781000 59.654000 2103 1505
1508 H 109.199000 83.413000 60.059000 2103 1505
1509 H1 109.801000 83.349000 57.676000 2104 1504
1510 CT 108.927000 85.267000 58.362000 2105 1511 1504 1512 1513
1511 HC 108.732000 85.541000 57.325000 2106 1510
1512 HC 108.097000 84.878000 58.952000 2106 1510
1513 CT 109.271000 86.486000 59.226000 2107 1510 1515 1516 1514
1514 HC 109.444000 86.160000 60.251000 2108 1513
1515 HC 110.267000 86.792000 58.904000 2108 1513
1516 C 108.229000 87.617000 59.211000 2109 1517 1513 1518
1517 O 107.253000 87.611000 58.458000 2110 1516
1518 N 108.480000 88.691000 59.969000 2111 1516 1520 1519
1519 H 109.178000 88.654000 60.698000 2112 1518
1520 H 107.868000 89.489000 59.878000 2112 1518
1521 O2 103.720000 86.273000 59.106000 2100 1522
1522 C 103.725000 86.547000 60.359000 2113 1521 1524 1523
1523 O2 102.710000 86.341000 61.083000 2100 1522
1524 CT 105.021000 87.118000 60.889000 2101 1529 1522 1530 1525
1525 N3 104.783000 87.976000 62.132000 2102 1524 1527 1528 1526
1526 H 104.243000 87.384000 62.746000 2103 1525
1527 H 104.271000 88.789000 61.821000 2103 1525
1528 H 105.695000 88.230000 62.485000 2103 1525
1529 H1 105.425000 87.924000 60.276000 2104 1524
1530 CT 106.100000 86.000000 61.070000 2105 1531 1524 1532 1533
1531 HC 106.314000 85.634000 60.066000 2106 1530
1532 HC 107.098000 86.372000 61.303000 2106 1530
1533 CT 105.710000 84.811000 61.935000 2107 1530 1536 1535 1534
1534 HC 105.771000 85.023000 63.003000 2108 1533
1535 HC 104.650000 84.570000 61.860000 2108 1533
1536 C 106.616000 83.581000 61.712000 2109 1537 1533 1538
1537 O 107.561000 83.572000 60.914000 2110 1536
1538 N 106.542000 82.562000 62.558000 2111 1536 1540 1539
1539 H 105.717000 82.499000 63.138000 2112 1538
1540 H 107.239000 81.839000 62.451000 2112 1538
1541 O2 111.542000 88.888000 68.703000 2100 1542
1542 C 111.640000 88.629000 67.485000 2113 1543 1544 1541
1543 O2 110.663000 88.826000 66.695000 2100 1542
1544 CT 112.970000 88.131000 66.924000 2101 1545 1550 1542 1549
1545 N3 112.686000 87.420000 65.616000 2102 1546 1548 1547 1544
1546 H 112.281000 88.161000 65.063000 2103 1545
1547 H 112.009000 86.677000 65.718000 2103 1545
1548 H 113.571000 87.058000 65.289000 2103 1545
1549 H1 113.279000 87.385000 67.656000 2104 1544
1550 CT 113.982000 89.203000 66.945000 2105 1553 1552 1544 1551
1551 HC 114.069000 89.633000 67.943000 2106 1550
1552 HC 114.958000 88.840000 66.623000 2106 1550
1553 CT 113.500000 90.398000 66.065000 2107 1554 1556 1555 1550
1554 HC 113.369000 90.002000 65.058000 2108 1553
1555 HC 112.583000 90.812000 66.486000 2108 1553
1556 C 114.451000 91.538000 66.125000 2109 1558 1553 1557
1557 O 115.368000 91.624000 66.939000 2110 1556
1558 N 114.475000 92.457000 65.137000 2111 1559 1560 1556
1559 H 113.842000 92.353000 64.357000 2112 1558
1560 H 115.093000 93.254000 65.177000 2112 1558
1561 O2 111.368000 85.382000 61.513000 2100 1562
1562 C 111.321000 84.988000 62.731000 2113 1561 1564 1563
1563 O2 112.216000 85.231000 63.538000 2100 1562
1564 CT 110.025000 84.355000 63.258000 2101 1569 1562 1570 1565
1565 N3 110.180000 83.640000 64.519000 2102 1564 1567 1568 1566
1566 H 110.592000 84.169000 65.275000 2103 1565
1567 H 110.790000 82.839000 64.436000 2103 1565
1568 H 109.300000 83.347000 64.919000 2103 1565
1569 H1 109.645000 83.655000 62.514000 2104 1564
1570 CT 108.862000 85.305000 63.369000 2105 1571 1564 1572 1573
1571 HC 108.638000 85.679000 62.370000 2106 1570
1572 HC 107.976000 84.854000 63.816000 2106 1570
1573 CT 109.259000 86.458000 64.214000 2107 1570 1575 1576 1574
1574 HC 109.445000 86.159000 65.245000 2108 1573
1575 HC 110.229000 86.827000 63.880000 2108 1573
1576 C 108.220000 87.601000 64.201000 2109 1577 1573 1578
1577 O 107.370000 87.652000 63.329000 2110 1576
1578 N 108.149000 88.542000 65.110000 2111 1576 1580 1579
1579 H 108.830000 88.597000 65.853000 2112 1578
1580 H 107.493000 89.298000 64.974000 2112 1578
1581 O2 103.878000 86.168000 64.056000 2100 1582
1582 C 103.647000 86.740000 65.189000 2113 1581 1583 1584
1583 O2 102.526000 87.100000 65.632000 2100 1582
1584 CT 104.939000 87.134000 65.902000 2101 1582 1589 1590 1585
1585 N3 104.674000 87.911000 67.089000 2102 1584 1588 1586 1587
1586 H 105.517000 88.119000 67.604000 2103 1585
1587 H 104.020000 87.391000 67.656000 2103 1585
1588 H 104.156000 88.774000 66.999000 2103 1585
1589 H1 105.345000 87.899000 65.240000 2104 1584
1590 CT 105.933000 86.008000 65.994000 2105 1591 1584 1592 1593
1591 HC 106.302000 85.828000 64.984000 2106 1590
1592 HC 106.856000 86.330000 66.477000 2106 1590
1593 CT 105.488000 84.712000 66.701000 2107 1590 1595 1596 1594
1594 HC 105.219000 84.909000 67.739000 2108 1593
1595 HC 104.546000 84.415000 66.240000 2108 1593
1596 C 106.544000 83.582000 66.563000 2109 1597 1593 1598
1597 O 107.531000 83.667000 65.815000 2110 1596
1598 N 106.454000 82.588000 67.425000 2111 1596 1600 1599
1599 H 105.711000 82.481000 68.101000 2112 1598
1600 H 107.186000 81.894000 67.392000 2112 1598
1601 O2 103.519000 89.742000 71.009000 2100 1602
1602 C 103.420000 90.510000 70.057000 2113 1604 1603 1601
1603 O2 104.462000 90.931000 69.538000 2100 1602
1604 CT 102.018000 90.939000 69.519000 2101 1605 1610 1602 1609
1605 N3 102.077000 91.596000 68.252000 2102 1608 1607 1606 1604
1606 H 102.378000 92.554000 68.360000 2103 1605
1607 H 101.205000 91.691000 67.752000 2103 1605
1608 H 102.755000 91.093000 67.698000 2103 1605
1609 H1 101.667000 91.679000 70.238000 2104 1604
1610 CT 101.086000 89.673000 69.520000 2105 1613 1612 1604 1611
1611 HC 101.124000 89.269000 70.531000 2106 1610
1612 HC 100.030000 89.941000 69.497000 2106 1610
1613 CT 101.323000 88.640000 68.559000 2107 1614 1616 1615 1610
1614 HC 101.422000 89.038000 67.549000 2108 1613
1615 HC 102.319000 88.224000 68.711000 2108 1613
1616 C 100.370000 87.523000 68.489000 2109 1618 1613 1617
1617 O 99.450000 87.413000 69.310000 2110 1616
1618 N 100.430000 86.635000 67.521000 2111 1619 1620 1616
1619 H 101.150000 86.715000 66.818000 2112 1618
1620 H 99.846000 85.824000 67.665000 2112 1618
1621 O2 111.280000 88.885000 73.808000 2100 1622
1622 C 111.435000 88.690000 72.578000 2113 1623 1624 1621
1623 O2 110.550000 88.976000 71.760000 2100 1622
1624 CT 112.810000 88.219000 72.039000 2101 1625 1630 1622 1629
1625 N3 112.646000 87.521000 70.748000 2102 1627 1626 1628 1624
1626 H 113.500000 87.083000 70.433000 2103 1625
1627 H 112.235000 88.113000 70.040000 2103 1625
1628 H 111.973000 86.774000 70.842000 2103 1625
1629 H1 113.159000 87.534000 72.811000 2104 1624
1630 CT 113.723000 89.436000 72.021000 2105 1633 1632 1624 1631
1631 HC 113.484000 89.997000 72.924000 2106 1630
1632 HC 114.743000 89.053000 72.019000 2106 1630
1633 CT 113.565000 90.441000 70.909000 2107 1634 1635 1636 1630
1634 HC 113.777000 89.958000 69.955000 2108 1633
1635 HC 112.539000 90.799000 70.825000 2108 1633
1636 C 114.535000 91.554000 71.069000 2109 1638 1633 1637
1637 O 115.251000 91.743000 72.032000 2110 1636
1638 N 114.637000 92.436000 70.093000 2111 1639 1640 1636
1639 H 113.957000 92.377000 69.349000 2112 1638
1640 H 115.182000 93.285000 70.040000 2112 1638
1641 O2 111.213000 85.329000 66.586000 2100 1642
1642 C 111.141000 84.899000 67.731000 2113 1641 1644 1643
1643 O2 112.132000 85.016000 68.459000 2100 1642
1644 CT 109.848000 84.278000 68.192000 2101 1649 1642 1650 1645
1645 N3 109.978000 83.547000 69.477000 2102 1644 1646 1647 1648
1646 H 110.237000 82.611000 69.201000 2103 1645
1647 H 109.065000 83.513000 69.907000 2103 1645
1648 H 110.663000 83.906000 70.127000 2103 1645
1649 H1 109.444000 83.587000 67.452000 2104 1644
1650 CT 108.814000 85.291000 68.352000 2105 1651 1644 1652 1653
1651 HC 108.717000 85.792000 67.389000 2106 1650
1652 HC 107.931000 84.711000 68.619000 2106 1650
1653 CT 109.094000 86.494000 69.295000 2107 1650 1656 1655 1654
1654 HC 108.820000 85.984000 70.218000 2108 1653
1655 HC 110.125000 86.848000 69.311000 2108 1653
1656 C 108.168000 87.665000 69.170000 2109 1657 1653 1658
1657 O 107.139000 87.578000 68.589000 2110 1656
1658 N 108.400000 88.744000 69.864000 2111 1656 1660 1659
1659 H 109.269000 88.752000 70.380000 2112 1658
1660 H 107.644000 89.396000 70.016000 2112 1658
1661 O2 103.421000 86.229000 69.088000 2100 1662
1662 C 103.530000 86.378000 70.352000 2113 1661 1664 1663
1663 O2 102.606000 86.062000 71.125000 2100 1662
1664 CT 104.871000 86.946000 70.817000 2101 1669 1662 1670 1665
1665 N3 104.780000 87.642000 72.112000 2102 1664 1668 1666 1667
1666 H 105.719000 87.802000 72.449000 2103 1665
1667 H 104.211000 87.042000 72.691000 2103 1665
1668 H 104.383000 88.554000 71.937000 2103 1665
1669 H1 105.217000 87.774000 70.198000 2104 1664
1670 CT 105.938000 85.872000 70.855000 2105 1671 1664 1672 1673
1671 HC 106.036000 85.445000 69.857000 2106 1670
1672 HC 106.880000 86.335000 71.147000 2106 1670
1673 CT 105.728000 84.674000 71.765000 2107 1670 1676 1675 1674
1674 HC 105.709000 85.067000 72.782000 2108 1673
1675 HC 104.679000 84.405000 71.639000 2108 1673
1676 C 106.688000 83.540000 71.596000 2109 1677 1673 1678
1677 O 107.528000 83.410000 70.756000 2110 1676
1678 N 106.549000 82.574000 72.469000 2111 1676 1680 1679
1679 H 105.881000 82.733000 73.209000 2112 1678
1680 H 107.149000 81.764000 72.525000 2112 1678
1681 O2 103.401000 89.976000 76.248000 2100 1682
1682 C 103.466000 90.312000 75.049000 2113 1684 1683 1681
1683 O2 104.574000 90.352000 74.455000 2100 1682
1684 CT 102.210000 90.810000 74.333000 2101 1685 1690 1689 1682
1685 N3 102.533000 91.351000 72.969000 2102 1686 1688 1687 1684
1686 H 102.932000 90.643000 72.370000 2103 1685
1687 H 103.144000 92.148000 73.076000 2103 1685
1688 H 101.718000 91.700000 72.487000 2103 1685
1689 H1 101.971000 91.685000 74.937000 2104 1684
1690 CT 101.132000 89.788000 74.325000 2105 1693 1692 1684 1691
1691 HC 100.861000 89.489000 75.338000 2106 1690
1692 HC 100.299000 90.296000 73.840000 2106 1690
1693 CT 101.467000 88.618000 73.432000 2107 1694 1696 1695 1690
1694 HC 101.409000 88.919000 72.386000 2108 1693
1695 HC 102.457000 88.251000 73.704000 2108 1693
1696 C 100.485000 87.442000 73.684000 2109 1698 1693 1697
1697 O 99.555000 87.530000 74.446000 2110 1696
1698 N 100.678000 86.384000 72.949000 2111 1699 1700 1696
1699 H 101.411000 86.489000 72.262000 2112 1698
1700 H 100.006000 85.633000 73.015000 2112 1698
1701 O2 111.543000 88.933000 78.790000 2100 1702
1702 C 111.532000 88.781000 77.538000 2113 1703 1704 1701
1703 O2 110.592000 89.056000 76.730000 2100 1702
1704 CT 112.816000 88.148000 77.012000 2101 1705 1710 1702 1709
1705 N3 112.694000 87.455000 75.731000 2102 1706 1708 1707 1704
1706 H 112.199000 87.971000 75.018000 2103 1705
1707 H 112.235000 86.563000 75.851000 2103 1705
1708 H 113.617000 87.241000 75.382000 2103 1705
1709 H1 113.119000 87.469000 77.809000 2104 1704
1710 CT 113.904000 89.231000 76.880000 2105 1713 1712 1704 1711
1711 HC 114.100000 89.650000 77.867000 2106 1710
1712 HC 114.770000 88.678000 76.514000 2106 1710
1713 CT 113.722000 90.410000 75.887000 2107 1714 1715 1716 1710
1714 HC 113.845000 90.075000 74.857000 2108 1713
1715 HC 112.736000 90.875000 75.893000 2108 1713
1716 C 114.730000 91.623000 76.095000 2109 1718 1713 1717
1717 O 115.595000 91.606000 76.990000 2110 1716
1718 N 114.747000 92.519000 75.158000 2111 1719 1720 1716
1719 H 114.073000 92.447000 74.408000 2112 1718
1720 H 115.303000 93.356000 75.260000 2112 1718
1721 O2 111.253000 85.314000 71.541000 2100 1722
1722 C 111.292000 84.788000 72.685000 2113 1721 1724 1723
1723 O2 112.281000 84.848000 73.421000 2100 1722
1724 CT 110.033000 84.182000 73.296000 2101 1729 1722 1730 1725
1725 N3 110.265000 83.599000 74.636000 2102 1724 1726 1727 1728
1726 H 110.711000 82.698000 74.541000 2103 1725
1727 H 109.365000 83.410000 75.054000 2103 1725
1728 H 110.849000 84.273000 75.109000 2103 1725
1729 H1 109.580000 83.408000 72.676000 2104 1724
1730 CT 109.009000 85.335000 73.387000 2105 1731 1724 1732 1733
1731 HC 108.944000 85.818000 72.412000 2106 1730
1732 HC 108.044000 84.871000 73.586000 2106 1730
1733 CT 109.385000 86.441000 74.378000 2107 1730 1736 1735 1734
1734 HC 109.214000 85.999000 75.359000 2108 1733
1735 HC 110.440000 86.712000 74.353000 2108 1733
1736 C 108.442000 87.649000 74.217000 2109 1737 1733 1738
1737 O 107.713000 87.860000 73.222000 2110 1736
1738 N 108.416000 88.510000 75.167000 2111 1736 1740 1739
1739 H 109.207000 88.520000 75.796000 2112 1738
1740 H 107.815000 89.304000 74.996000 2112 1738
1741 O2 103.500000 86.145000 74.254000 2100 1742
1742 C 103.638000 86.574000 75.456000 2113 1741 1744 1743
1743 O2 102.702000 86.441000 76.299000 2100 1742
1744 CT 104.949000 87.164000 75.879000 2101 1749 1742 1750 1745
1745 N3 104.843000 87.904000 77.198000 2102 1744 1746 1747 1748
1746 H 104.374000 88.793000 77.097000 2103 1745
1747 H 105.748000 88.067000 77.616000 2103 1745
1748 H 104.339000 87.289000 77.821000 2103 1745
1749 H1 105.267000 87.817000 75.066000 2104 1744
1750 CT 105.937000 86.007000 76.036000 2105 1751 1744 1752 1753
1751 HC 106.007000 85.655000 75.006000 2106 1750
1752 HC 106.952000 86.366000 76.207000 2106 1750
1753 CT 105.725000 84.834000 76.990000 2107 1750 1756 1755 1754
1754 HC 105.822000 85.185000 78.018000 2108 1753
1755 HC 104.719000 84.466000 76.790000 2108 1753
1756 C 106.728000 83.678000 76.773000 2109 1757 1753 1758
1757 O 107.629000 83.737000 75.971000 2110 1756
1758 N 106.586000 82.653000 77.557000 2111 1756 1760 1759
1759 H 105.946000 82.774000 78.329000 2112 1758
1760 H 107.199000 81.866000 77.398000 2112 1758
1761 O2 103.312000 89.733000 81.077000 2100 1762
1762 C 103.381000 90.301000 79.935000 2113 1763 1764 1761
1763 O2 104.435000 90.253000 79.260000 2100 1762
1764 CT 102.054000 90.944000 79.452000 2101 1765 1770 1762 1769
1765 N3 102.268000 91.491000 78.069000 2102 1767 1766 1768 1764
1766 H 101.391000 91.721000 77.623000 2103 1765
1767 H 102.620000 90.705000 77.542000 2103 1765
1768 H 102.945000 92.240000 78.112000 2103 1765
1769 H1 101.713000 91.701000 80.158000 2104 1764
1770 CT 100.964000 89.915000 79.304000 2105 1773 1772 1764 1771
1771 HC 100.636000 89.605000 80.296000 2106 1770
1772 HC 100.050000 90.326000 78.874000 2106 1770
1773 CT 101.432000 88.704000 78.503000 2107 1774 1776 1775 1770
1774 HC 101.319000 88.914000 77.439000 2108 1773
1775 HC 102.412000 88.304000 78.765000 2108 1773
1776 C 100.445000 87.599000 78.637000 2109 1778 1773 1777
1777 O 99.450000 87.709000 79.263000 2110 1776
1778 N 100.548000 86.486000 77.954000 2111 1779 1780 1776
1779 H 101.399000 86.291000 77.446000 2112 1778
1780 H 99.816000 85.800000 78.073000 2112 1778
1781 O2 111.199000 85.317000 76.755000 2100 1782
1782 C 111.264000 84.875000 77.935000 2113 1781 1784 1783
1783 O2 112.294000 84.761000 78.591000 2100 1782
1784 CT 109.956000 84.380000 78.530000 2101 1789 1782 1790 1785
1785 N3 110.066000 83.785000 79.910000 2102 1784 1788 1786 1787
1786 H 109.126000 83.710000 80.274000 2103 1785
1787 H 110.547000 84.526000 80.401000 2103 1785
1788 H 110.686000 82.995000 80.011000 2103 1785
1789 H1 109.675000 83.535000 77.900000 2104 1784
1790 CT 108.870000 85.429000 78.553000 2105 1791 1784 1792 1793
1791 HC 108.750000 85.744000 77.516000 2106 1790
1792 HC 107.974000 84.930000 78.923000 2106 1790
1793 CT 109.121000 86.649000 79.529000 2107 1790 1796 1795 1794
1794 HC 109.207000 86.380000 80.581000 2108 1793
1795 HC 110.084000 87.120000 79.333000 2108 1793
1796 C 108.134000 87.737000 79.244000 2109 1797 1793 1798
1797 O 107.185000 87.682000 78.465000 2110 1796
1798 N 108.302000 88.921000 79.879000 2111 1796 1800 1799
1799 H 109.133000 88.869000 80.451000 2112 1798
1800 H 107.561000 89.605000 79.923000 2112 1798
1801 O2 103.706000 86.140000 79.188000 2100 1802
1802 C 103.622000 86.617000 80.300000 2113 1801 1803 1804
1803 O2 102.548000 86.628000 80.912000 2100 1802
1804 CT 104.938000 87.181000 80.958000 2101 1802 1809 1810 1805
1805 N3 104.828000 87.850000 82.324000 2102 1804 1807 1808 1806
1806 H 104.499000 87.196000 83.020000 2103 1805
1807 H 104.130000 88.580000 82.342000 2103 1805
1808 H 105.711000 88.192000 82.674000 2103 1805
1809 H1 105.336000 87.961000 80.309000 2104 1804
1810 CT 105.981000 86.064000 80.919000 2105 1811 1804 1812 1813
1811 HC 105.919000 85.546000 79.962000 2106 1810
1812 HC 106.963000 86.484000 81.137000 2106 1810
1813 CT 105.679000 84.909000 81.938000 2107 1810 1816 1815 1814
1814 HC 105.893000 85.428000 82.872000 2108 1813
1815 HC 104.651000 84.567000 81.823000 2108 1813
1816 C 106.551000 83.739000 81.707000 2109 1817 1813 1818
1817 O 107.417000 83.552000 80.828000 2110 1816
1818 N 106.581000 82.829000 82.635000 2111 1816 1820 1819
1819 H 105.911000 82.961000 83.379000 2112 1818
1820 H 107.167000 82.017000 82.503000 2112 1818
1821 O2 103.611000 93.903000 64.262000 2100 1822
1822 C 103.641000 94.230000 65.465000 2113 1821 1824 1823
1823 O2 102.694000 93.898000 66.219000 2100 1822
1824 CT 104.964000 94.806000 66.062000 2101 1829 1822 1830 1825
1825 N3 104.697000 95.399000 67.373000 2102 1824 1827 1826 1828
1826 H 104.188000 94.655000 67.829000 2103 1825
1827 H 104.126000 96.232000 67.395000 2103 1825
1828 H 105.515000 95.653000 67.907000 2103 1825
1829 H1 105.307000 95.632000 65.439000 2104 1824
1830 CT 106.043000 93.697000 66.107000 2105 1831 1824 1832 1833
1831 HC 106.125000 93.295000 65.097000 2106 1830
1832 HC 106.969000 94.157000 66.452000 2106 1830
1833 CT 105.719000 92.535000 67.086000 2107 1830 1836 1835 1834
1834 HC 105.867000 92.923000 68.093000 2108 1833
1835 HC 104.711000 92.166000 66.895000 2108 1833
1836 C 106.687000 91.370000 66.894000 2109 1837 1833 1838
1837 O 107.574000 91.364000 66.024000 2110 1836
1838 N 106.661000 90.396000 67.730000 2111 1836 1840 1839
1839 H 105.993000 90.472000 68.484000 2112 1838
1840 H 107.386000 89.694000 67.702000 2112 1838
1841 O2 111.353000 92.904000 66.440000 2100 1842
1842 C 111.331000 92.622000 67.647000 2113 1841 1844 1843
1843 O2 112.267000 92.674000 68.500000 2100 1842
1844 CT 109.976000 92.126000 68.121000 2101 1849 1842 1850 1845
1845 N3 110.086000 91.214000 69.307000 2102 1844 1848 1846 1847
1846 H 109.187000 91.183000 69.766000 2103 1845
1847 H 110.735000 91.684000 69.922000 2103 1845
1848 H 110.458000 90.291000 69.132000 2103 1845
1849 H1 109.589000 91.440000 67.368000 2104 1844
1850 CT 109.034000 93.255000 68.338000 2105 1851 1844 1852 1853
1851 HC 109.172000 93.956000 67.515000 2106 1850
1852 HC 108.038000 92.817000 68.406000 2106 1850
1853 CT 109.250000 94.155000 69.518000 2107 1850 1856 1855 1854
1854 HC 108.958000 93.621000 70.422000 2108 1853
1855 HC 110.278000 94.489000 69.658000 2108 1853
1856 C 108.394000 95.393000 69.393000 2109 1857 1853 1858
1857 O 107.512000 95.491000 68.593000 2110 1856
1858 N 108.348000 96.265000 70.350000 2111 1856 1860 1859
1859 H 109.004000 96.213000 71.117000 2112 1858
1860 H 107.652000 96.994000 70.284000 2112 1858
1861 O2 103.472000 93.936000 69.204000 2100 1862
1862 C 103.577000 94.344000 70.414000 2113 1861 1864 1863
1863 O2 102.626000 94.231000 71.283000 2100 1862
1864 CT 104.941000 94.883000 70.952000 2101 1869 1862 1870 1865
1865 N3 104.757000 95.658000 72.205000 2102 1864 1868 1866 1867
1866 H 105.654000 96.006000 72.514000 2103 1865
1867 H 104.402000 95.003000 72.888000 2103 1865
1868 H 104.063000 96.371000 72.033000 2103 1865
1869 H1 105.250000 95.649000 70.240000 2104 1864
1870 CT 106.069000 93.797000 71.035000 2105 1871 1864 1872 1873
1871 HC 106.352000 93.529000 70.017000 2106 1870
1872 HC 106.980000 94.144000 71.523000 2106 1870
1873 CT 105.717000 92.508000 71.843000 2107 1870 1875 1876 1874
1874 HC 105.641000 92.803000 72.890000 2108 1873
1875 HC 104.730000 92.279000 71.443000 2108 1873
1876 C 106.673000 91.369000 71.699000 2109 1877 1873 1878
1877 O 107.550000 91.417000 70.882000 2110 1876
1878 N 106.606000 90.361000 72.545000 2111 1876 1880 1879
1879 H 105.874000 90.339000 73.240000 2112 1878
1880 H 107.291000 89.621000 72.496000 2112 1878
1881 O2 111.442000 92.633000 71.557000 2100 1882
1882 C 111.341000 92.457000 72.772000 2113 1881 1884 1883
1883 O2 112.302000 92.581000 73.616000 2100 1882
1884 CT 110.051000 91.980000 73.291000 2101 1889 1882 1890 1885
1885 N3 110.190000 91.352000 74.654000 2102 1884 1888 1886 1887
1886 H 109.256000 91.137000 74.974000 2103 1885
1887 H 110.771000 91.981000 75.188000 2103 1885
1888 H 110.688000 90.498000 74.446000 2103 1885
1889 H1 109.600000 91.239000 72.632000 2104 1884
1890 CT 109.099000 93.143000 73.335000 2105 1891 1884 1892 1893
1891 HC 108.985000 93.605000 72.354000 2106 1890
1892 HC 108.159000 92.616000 73.497000 2106 1890
1893 CT 109.303000 94.137000 74.449000 2107 1890 1896 1895 1894
1894 HC 109.154000 93.591000 75.381000 2108 1893
1895 HC 110.343000 94.452000 74.529000 2108 1893
1896 C 108.371000 95.293000 74.366000 2109 1897 1893 1898
1897 O 107.380000 95.245000 73.687000 2110 1896
1898 N 108.548000 96.366000 75.012000 2111 1896 1900 1899
1899 H 109.370000 96.400000 75.598000 2112 1898
1900 H 107.771000 97.010000 75.042000 2112 1898
1901 O2 119.124000 67.144000 71.146000 2100 1902
1902 C 119.080000 67.508000 69.974000 2113 1903 1904 1901
1903 O2 120.024000 67.290000 69.155000 2100 1902
1904 CT 117.759000 68.086000 69.489000 2101 1905 1910 1902 1909
1905 N3 117.938000 68.821000 68.233000 2102 1908 1907 1906 1904
1906 H 118.502000 69.648000 68.367000 2103 1905
1907 H 117.009000 69.074000 67.927000 2103 1905
1908 H 118.374000 68.178000 67.588000 2103 1905
1909 H1 117.435000 68.874000 70.169000 2104 1904
1910 CT 116.718000 66.999000 69.355000 2105 1913 1912 1904 1911
1911 HC 116.509000 66.539000 70.321000 2106 1910
1912 HC 115.777000 67.508000 69.148000 2106 1910
1913 CT 117.001000 65.851000 68.388000 2107 1914 1916 1915 1910
1914 HC 117.051000 66.281000 67.387000 2108 1913
1915 HC 117.969000 65.490000 68.733000 2108 1913
1916 C 115.990000 64.731000 68.446000 2109 1918 1913 1917
1917 O 115.195000 64.693000 69.375000 2110 1916
1918 N 115.921000 63.777000 67.555000 2111 1919 1920 1916
1919 H 116.533000 63.833000 66.754000 2112 1918
1920 H 115.304000 62.992000 67.705000 2112 1918
1921 O2 119.207000 67.180000 76.292000 2100 1922
1922 C 119.129000 67.447000 75.026000 2113 1923 1924 1921
1923 O2 120.041000 67.215000 74.201000 2100 1922
1924 CT 117.797000 68.055000 74.517000 2101 1925 1930 1922 1929
1925 N3 117.976000 68.744000 73.254000 2102 1927 1926 1928 1924
1926 H 117.052000 69.010000 72.943000 2103 1925
1927 H 118.339000 68.130000 72.539000 2103 1925
1928 H 118.512000 69.592000 73.373000 2103 1925
1929 H1 117.356000 68.770000 75.211000 2104 1924
1930 CT 116.723000 66.930000 74.365000 2105 1933 1932 1924 1931
1931 HC 116.600000 66.476000 75.348000 2106 1930
1932 HC 115.703000 67.256000 74.160000 2106 1930
1933 CT 117.064000 65.714000 73.549000 2107 1934 1936 1935 1930
1934 HC 117.266000 65.930000 72.499000 2108 1933
1935 HC 118.049000 65.402000 73.896000 2108 1933
1936 C 116.076000 64.553000 73.614000 2109 1938 1933 1937
1937 O 115.248000 64.552000 74.514000 2110 1936
1938 N 116.075000 63.662000 72.613000 2111 1939 1940 1936
1939 H 116.719000 63.669000 71.835000 2112 1938
1940 H 115.474000 62.852000 72.654000 2112 1938
1941 O2 119.071000 74.528000 61.288000 2100 1942
1942 C 119.183000 74.885000 60.099000 2113 1944 1943 1941
1943 O2 120.223000 74.779000 59.455000 2100 1942
1944 CT 117.910000 75.456000 59.450000 2101 1945 1950 1949 1942
1945 N3 118.054000 76.111000 58.142000 2102 1948 1947 1946 1944
1946 H 118.469000 77.013000 58.330000 2103 1945
1947 H 117.188000 76.215000 57.633000 2103 1945
1948 H 118.622000 75.496000 57.577000 2103 1945
1949 H1 117.596000 76.288000 60.080000 2104 1944
1950 CT 116.851000 74.368000 59.409000 2105 1953 1952 1944 1951
1951 HC 116.703000 73.856000 60.360000 2106 1950
1952 HC 115.873000 74.756000 59.123000 2106 1950
1953 CT 117.083000 73.255000 58.439000 2107 1954 1955 1956 1950
1954 HC 116.833000 73.688000 57.471000 2108 1953
1955 HC 118.109000 72.915000 58.581000 2108 1953
1956 C 116.120000 72.063000 58.662000 2109 1958 1953 1957
1957 O 115.306000 71.987000 59.554000 2110 1956
1958 N 116.218000 71.008000 57.897000 2111 1959 1960 1956
1959 H 117.049000 71.013000 57.323000 2112 1958
1960 H 115.704000 70.155000 58.064000 2112 1958
1961 O2 119.018000 74.659000 66.173000 2100 1962
1962 C 119.153000 75.048000 65.016000 2113 1963 1964 1961
1963 O2 120.239000 75.038000 64.368000 2100 1962
1964 CT 117.909000 75.741000 64.474000 2101 1965 1970 1962 1969
1965 N3 118.108000 76.409000 63.163000 2102 1966 1968 1967 1964
1966 H 118.578000 75.728000 62.584000 2103 1965
1967 H 118.654000 77.258000 63.123000 2103 1965
1968 H 117.196000 76.600000 62.773000 2103 1965
1969 H1 117.699000 76.523000 65.203000 2104 1964
1970 CT 116.691000 74.774000 64.366000 2105 1973 1972 1964 1971
1971 HC 116.427000 74.380000 65.347000 2106 1970
1972 HC 115.808000 75.307000 64.014000 2106 1970
1973 CT 117.018000 73.542000 63.489000 2107 1974 1976 1975 1970
1974 HC 117.104000 73.760000 62.425000 2108 1973
1975 HC 117.966000 73.089000 63.780000 2108 1973
1976 C 115.972000 72.399000 63.587000 2109 1978 1973 1977
1977 O 115.025000 72.289000 64.436000 2110 1976
1978 N 116.048000 71.412000 62.670000 2111 1979 1980 1976
1979 H 116.804000 71.318000 62.007000 2112 1978
1980 H 115.343000 70.695000 62.574000 2112 1978
1981 O2 119.016000 70.830000 64.308000 2100 1982
1982 C 119.151000 71.196000 65.466000 2113 1981 1984 1983
1983 O2 118.266000 70.978000 66.355000 2100 1982
1984 CT 120.512000 71.842000 65.887000 2101 1989 1982 1990 1985
1985 N3 120.492000 72.620000 67.256000 2102 1984 1988 1986 1987
1986 H 121.346000 73.140000 67.398000 2103 1985
1987 H 120.336000 71.996000 68.035000 2103 1985
1988 H 119.741000 73.291000 67.334000 2103 1985
1989 H1 120.709000 72.559000 65.090000 2104 1984
1990 CT 121.620000 70.813000 65.945000 2105 1991 1984 1992 1993
1991 HC 121.812000 70.383000 64.962000 2106 1990
1992 HC 122.530000 71.347000 66.222000 2106 1990
1993 CT 121.422000 69.634000 66.877000 2107 1990 1995 1996 1994
1994 HC 121.357000 70.007000 67.900000 2108 1993
1995 HC 120.420000 69.216000 66.779000 2108 1993
1996 C 122.378000 68.484000 66.779000 2109 1997 1993 1998
1997 O 123.294000 68.384000 65.948000 2110 1996
1998 N 122.354000 67.548000 67.695000 2111 1996 2000 1999
1999 H 121.456000 67.506000 68.155000 2112 1998
2000 H 123.106000 66.875000 67.734000 2112 1998
2001 O2 119.299000 74.835000 71.141000 2100 2002
2002 C 119.274000 75.084000 69.964000 2113 2003 2004 2001
2003 O2 120.256000 75.031000 69.290000 2100 2002
2004 CT 117.865000 75.593000 69.437000 2101 2005 2010 2002 2009
2005 N3 117.963000 76.214000 68.115000 2102 2008 2007 2006 2004
2006 H 118.412000 77.116000 68.178000 2103 2005
2007 H 117.028000 76.306000 67.743000 2103 2005
2008 H 118.532000 75.646000 67.504000 2103 2005
2009 H1 117.516000 76.427000 70.046000 2104 2004
2010 CT 116.861000 74.567000 69.321000 2105 2013 2012 2004 2011
2011 HC 116.615000 74.136000 70.291000 2106 2010
2012 HC 115.870000 74.941000 69.062000 2106 2010
2013 CT 117.122000 73.296000 68.509000 2107 2014 2016 2015 2010
2014 HC 117.203000 73.476000 67.437000 2108 2013
2015 HC 118.065000 72.823000 68.784000 2108 2013
2016 C 116.024000 72.233000 68.697000 2109 2018 2013 2017
2017 O 114.973000 72.510000 69.378000 2110 2016
2018 N 116.094000 71.063000 68.112000 2111 2019 2020 2016
2019 H 116.731000 70.926000 67.341000 2112 2018
2020 H 115.366000 70.380000 68.274000 2112 2018
2021 O2 119.368000 70.851000 69.289000 2100 2022
2022 C 119.387000 71.335000 70.446000 2113 2021 2024 2023
2023 O2 118.457000 71.174000 71.250000 2100 2022
2024 CT 120.681000 71.992000 70.963000 2101 2029 2022 2030 2025
2025 N3 120.553000 72.653000 72.245000 2102 2024 2027 2028 2026
2026 H 120.202000 72.084000 73.002000 2103 2025
2027 H 120.044000 73.520000 72.148000 2103 2025
2028 H 121.422000 73.114000 72.473000 2103 2025
2029 H1 121.027000 72.719000 70.228000 2104 2024
2030 CT 121.734000 70.924000 71.008000 2105 2031 2024 2032 2033
2031 HC 121.838000 70.687000 69.949000 2106 2030
2032 HC 122.645000 71.420000 71.341000 2106 2030
2033 CT 121.425000 69.738000 71.884000 2107 2030 2036 2035 2034
2034 HC 121.519000 70.037000 72.927000 2108 2033
2035 HC 120.433000 69.329000 71.692000 2108 2033
2036 C 122.398000 68.562000 71.674000 2109 2037 2033 2038
2037 O 123.257000 68.519000 70.804000 2110 2036
2038 N 122.380000 67.574000 72.502000 2111 2036 2040 2039
2039 H 121.710000 67.427000 73.243000 2112 2038
2040 H 123.061000 66.846000 72.335000 2112 2038
2041 O2 119.170000 74.828000 76.092000 2100 2042
2042 C 119.129000 75.111000 74.914000 2113 2043 2044 2041
2043 O2 120.097000 74.824000 74.135000 2100 2042
2044 CT 117.840000 75.732000 74.418000 2101 2045 2050 2042 2049
2045 N3 118.081000 76.402000 73.145000 2102 2048 2047 2046 2044
2046 H 118.643000 77.235000 73.246000 2103 2045
2047 H 117.190000 76.671000 72.752000 2103 2045
2048 H 118.603000 75.758000 72.568000 2103 2045
2049 H1 117.542000 76.498000 75.134000 2104 2044
2050 CT 116.824000 74.600000 74.378000 2105 2053 2052 2044 2051
2051 HC 116.773000 74.107000 75.349000 2106 2050
2052 HC 115.952000 75.202000 74.121000 2106 2050
2053 CT 117.073000 73.474000 73.425000 2107 2054 2055 2056 2050
2054 HC 117.277000 73.850000 72.422000 2108 2053
2055 HC 118.066000 73.056000 73.593000 2108 2053
2056 C 116.089000 72.315000 73.612000 2109 2058 2053 2057
2057 O 115.182000 72.322000 74.445000 2110 2056
2058 N 116.135000 71.333000 72.794000 2111 2059 2060 2056
2059 H 117.007000 71.295000 72.286000 2112 2058
2060 H 115.504000 70.548000 72.873000 2112 2058
2061 O2 119.268000 74.929000 81.059000 2100 2062
2062 C 119.152000 75.190000 79.850000 2113 2063 2064 2061
2063 O2 120.133000 75.075000 79.089000 2100 2062
2064 CT 117.848000 75.773000 79.352000 2101 2065 2070 2062 2069
2065 N3 118.010000 76.432000 78.055000 2102 2068 2067 2066 2064
2066 H 118.573000 77.235000 78.296000 2103 2065
2067 H 117.105000 76.718000 77.711000 2103 2065
2068 H 118.581000 75.893000 77.421000 2103 2065
2069 H1 117.610000 76.504000 80.124000 2104 2064
2070 CT 116.750000 74.697000 79.310000 2105 2073 2072 2064 2071
2071 HC 116.629000 74.358000 80.338000 2106 2070
2072 HC 115.843000 75.226000 79.016000 2106 2070
2073 CT 117.013000 73.567000 78.255000 2107 2074 2075 2076 2070
2074 HC 116.952000 74.057000 77.284000 2108 2073
2075 HC 118.033000 73.190000 78.331000 2108 2073
2076 C 116.019000 72.396000 78.430000 2109 2078 2073 2077
2077 O 115.033000 72.518000 79.074000 2110 2076
2078 N 116.193000 71.291000 77.776000 2111 2079 2080 2076
2079 H 116.906000 71.229000 77.064000 2112 2078
2080 H 115.475000 70.585000 77.852000 2112 2078
2081 O2 119.225000 82.358000 61.366000 2100 2082
2082 C 119.224000 82.775000 60.140000 2113 2083 2084 2081
2083 O2 120.179000 82.803000 59.311000 2100 2082
2084 CT 117.826000 83.227000 59.575000 2101 2085 2090 2082 2089
2085 N3 117.883000 84.034000 58.295000 2102 2087 2086 2088 2084
2086 H 116.985000 84.314000 57.927000 2103 2085
2087 H 118.410000 83.434000 57.677000 2103 2085
2088 H 118.504000 84.829000 58.338000 2103 2085
2089 H1 117.494000 83.920000 60.347000 2104 2084
2090 CT 116.886000 82.050000 59.405000 2105 2093 2092 2084 2091
2091 HC 116.744000 81.511000 60.342000 2106 2090
2092 HC 115.874000 82.380000 59.168000 2106 2090
2093 CT 117.191000 80.930000 58.377000 2107 2094 2096 2095 2090
2094 HC 117.241000 81.378000 57.384000 2108 2093
2095 HC 118.198000 80.592000 58.622000 2108 2093
2096 C 116.161000 79.755000 58.424000 2109 2098 2093 2097
2097 O 115.284000 79.722000 59.326000 2110 2096
2098 N 116.278000 78.802000 57.562000 2111 2099 2100 2096
2099 H 116.929000 78.968000 56.808000 2112 2098
2100 H 115.676000 78.009000 57.726000 2112 2098
2101 O2 119.273000 78.439000 59.023000 2100 2102
2102 C 119.466000 78.804000 60.244000 2113 2101 2104 2103
2103 O2 118.532000 78.651000 61.093000 2100 2102
2104 CT 120.850000 79.389000 60.693000 2101 2109 2102 2110 2105
2105 N3 120.754000 80.161000 61.966000 2102 2104 2108 2106 2107
2106 H 121.665000 80.555000 62.151000 2103 2105
2107 H 120.641000 79.536000 62.751000 2103 2105
2108 H 120.110000 80.930000 61.842000 2103 2105
2109 H1 121.100000 80.077000 59.886000 2104 2104
2110 CT 121.853000 78.235000 60.894000 2105 2111 2104 2112 2113
2111 HC 121.976000 77.761000 59.920000 2106 2110
2112 HC 122.832000 78.648000 61.136000 2106 2110
2113 CT 121.486000 77.070000 61.753000 2107 2110 2115 2116 2114
2114 HC 121.519000 77.300000 62.818000 2108 2113
2115 HC 120.470000 76.778000 61.484000 2108 2113
2116 C 122.398000 75.867000 61.622000 2109 2117 2113 2118
2117 O 123.302000 75.737000 60.794000 2110 2116
2118 N 122.290000 74.985000 62.556000 2111 2116 2120 2119
2119 H 121.562000 75.071000 63.251000 2112 2118
2120 H 122.996000 74.266000 62.628000 2112 2118
2121 O2 119.102000 82.171000 66.202000 2100 2122
2122 C 119.103000 82.654000 65.070000 2113 2123 2124 2121
2123 O2 120.143000 82.694000 64.359000 2100 2122
2124 CT 117.814000 83.279000 64.525000 2101 2125 2130 2122 2129
2125 N3 118.037000 83.855000 63.225000 2102 2126 2128 2127 2124
2126 H 118.603000 83.197000 62.708000 2103 2125
2127 H 118.656000 84.650000 63.292000 2103 2125
2128 H 117.177000 84.005000 62.717000 2103 2125
2129 H1 117.492000 84.048000 65.226000 2104 2124
2130 CT 116.635000 82.309000 64.404000 2105 2133 2132 2124 2131
2131 HC 116.433000 81.950000 65.412000 2106 2130
2132 HC 115.716000 82.866000 64.220000 2106 2130
2133 CT 116.985000 81.117000 63.410000 2107 2134 2136 2135 2130
2134 HC 116.896000 81.449000 62.375000 2108 2133
2135 HC 117.973000 80.703000 63.611000 2108 2133
2136 C 116.040000 79.974000 63.450000 2109 2138 2133 2137
2137 O 115.068000 79.913000 64.175000 2110 2136
2138 N 116.245000 78.942000 62.706000 2111 2139 2140 2136
2139 H 117.132000 78.847000 62.233000 2112 2138
2140 H 115.492000 78.272000 62.768000 2112 2138
2141 O2 119.561000 78.672000 64.136000 2100 2142
2142 C 119.529000 78.985000 65.355000 2113 2141 2144 2143
2143 O2 118.503000 78.991000 66.084000 2100 2142
2144 CT 120.832000 79.491000 66.004000 2101 2142 2149 2150 2145
2145 N3 120.566000 80.026000 67.377000 2102 2144 2148 2146 2147
2146 H 121.381000 80.391000 67.850000 2103 2145
2147 H 120.109000 79.303000 67.914000 2103 2145
2148 H 120.011000 80.865000 67.285000 2103 2145
2149 H1 121.224000 80.368000 65.489000 2104 2144
2150 CT 121.912000 78.442000 66.022000 2105 2151 2144 2152 2153
2151 HC 122.060000 78.153000 64.982000 2106 2150
2152 HC 122.869000 78.880000 66.304000 2106 2150
2153 CT 121.509000 77.199000 66.837000 2107 2150 2155 2156 2154
2154 HC 121.269000 77.497000 67.857000 2108 2153
2155 HC 120.520000 76.844000 66.546000 2108 2153
2156 C 122.415000 76.003000 66.564000 2109 2157 2153 2158
2157 O 123.237000 76.002000 65.778000 2110 2156
2158 N 122.358000 75.064000 67.415000 2111 2156 2160 2159
2159 H 121.595000 74.979000 68.072000 2112 2158
2160 H 123.091000 74.370000 67.460000 2112 2158
2161 O2 119.353000 82.450000 71.318000 2100 2162
2162 C 119.326000 82.644000 70.092000 2113 2163 2164 2161
2163 O2 120.259000 82.500000 69.253000 2100 2162
2164 CT 117.941000 83.151000 69.471000 2101 2165 2170 2162 2169
2165 N3 118.013000 83.855000 68.203000 2102 2168 2167 2166 2164
2166 H 118.547000 84.698000 68.359000 2103 2165
2167 H 117.094000 84.040000 67.827000 2103 2165
2168 H 118.475000 83.257000 67.533000 2103 2165
2169 H1 117.572000 83.877000 70.196000 2104 2164
2170 CT 116.869000 82.044000 69.408000 2105 2173 2172 2164 2171
2171 HC 116.855000 81.611000 70.408000 2106 2170
2172 HC 115.865000 82.442000 69.260000 2106 2170
2173 CT 117.071000 80.976000 68.290000 2107 2174 2175 2176 2170
2174 HC 116.940000 81.448000 67.316000 2108 2173
2175 HC 118.035000 80.476000 68.390000 2108 2173
2176 C 116.024000 79.887000 68.423000 2109 2178 2173 2177
2177 O 115.006000 79.956000 69.095000 2110 2176
2178 N 116.104000 78.899000 67.557000 2111 2179 2180 2176
2179 H 116.812000 79.004000 66.845000 2112 2178
2180 H 115.462000 78.125000 67.653000 2112 2178
2181 O2 119.411000 78.325000 69.277000 2100 2182
2182 C 119.322000 78.964000 70.344000 2113 2181 2184 2183
2183 O2 118.324000 78.922000 71.171000 2100 2182
2184 CT 120.656000 79.641000 70.780000 2101 2189 2182 2190 2185
2185 N3 120.505000 80.194000 72.136000 2102 2184 2188 2186 2187
2186 H 121.425000 80.319000 72.533000 2103 2185
2187 H 119.938000 79.573000 72.697000 2103 2185
2188 H 119.913000 81.004000 72.025000 2103 2185
2189 H1 121.051000 80.353000 70.055000 2104 2184
2190 CT 121.745000 78.493000 70.846000 2105 2191 2184 2192 2193
2191 HC 121.995000 78.226000 69.819000 2106 2190
2192 HC 122.607000 78.941000 71.342000 2106 2190
2193 CT 121.325000 77.296000 71.646000 2107 2190 2195 2196 2194
2194 HC 121.215000 77.591000 72.689000 2108 2193
2195 HC 120.342000 76.884000 71.417000 2108 2193
2196 C 122.428000 76.264000 71.723000 2109 2197 2193 2198
2197 O 123.378000 76.182000 70.956000 2110 2196
2198 N 122.385000 75.376000 72.705000 2111 2196 2200 2199
2199 H 121.494000 75.272000 73.171000 2112 2198
2200 H 122.965000 74.551000 72.656000 2112 2198
2201 O2 119.299000 82.322000 76.160000 2100 2202
2202 C 119.239000 82.746000 74.999000 2113 2203 2204 2201
2203 O2 120.160000 82.632000 74.165000 2100 2202
2204 CT 117.896000 83.288000 74.464000 2101 2205 2210 2202 2209
2205 N3 117.932000 83.993000 73.141000 2102 2208 2207 2206 2204
2206 H 118.235000 84.950000 73.255000 2103 2205
2207 H 117.002000 84.110000 72.764000 2103 2205
2208 H 118.551000 83.448000 72.559000 2103 2205
2209 H1 117.592000 83.975000 75.254000 2104 2204
2210 CT 116.693000 82.263000 74.438000 2105 2213 2212 2204 2211
2211 HC 116.624000 81.942000 75.477000 2106 2210
2212 HC 115.787000 82.785000 74.128000 2106 2210
2213 CT 116.948000 81.057000 73.541000 2107 2214 2216 2215 2210
2214 HC 117.063000 81.299000 72.484000 2108 2213
2215 HC 117.933000 80.733000 73.875000 2108 2213
2216 C 115.987000 79.883000 73.604000 2109 2218 2213 2217
2217 O 115.126000 79.797000 74.442000 2110 2216
2218 N 116.088000 78.990000 72.729000 2111 2219 2220 2216
2219 H 116.871000 79.078000 72.098000 2112 2218
2220 H 115.545000 78.152000 72.882000 2112 2218
2221 O2 119.226000 78.598000 74.407000 2100 2222
2222 C 119.311000 78.951000 75.541000 2113 2221 2224 2223
2223 O2 118.381000 78.720000 76.366000 2100 2222
2224 CT 120.667000 79.489000 75.983000 2101 2229 2222 2230 2225
2225 N3 120.553000 80.035000 77.347000 2102 2224 2228 2226 2227
2226 H 121.454000 80.072000 77.802000 2103 2225
2227 H 119.988000 79.394000 77.884000 2103 2225
2228 H 120.076000 80.911000 77.188000 2103 2225
2229 H1 120.944000 80.314000 75.326000 2104 2224
2230 CT 121.735000 78.433000 75.993000 2105 2231 2224 2232 2233
2231 HC 121.901000 78.109000 74.966000 2106 2230
2232 HC 122.613000 78.824000 76.508000 2106 2230
2233 CT 121.357000 77.190000 76.798000 2107 2230 2235 2236 2234
2234 HC 121.141000 77.562000 77.799000 2108 2233
2235 HC 120.454000 76.770000 76.354000 2108 2233
2236 C 122.486000 76.158000 76.800000 2109 2237 2233 2238
2237 O 123.371000 76.189000 75.948000 2110 2236
2238 N 122.341000 75.072000 77.540000 2111 2236 2240 2239
2239 H 121.497000 74.946000 78.081000 2112 2238
2240 H 122.984000 74.326000 77.317000 2112 2238
2241 O2 119.265000 82.469000 81.155000 2100 2242
2242 C 119.243000 82.840000 79.958000 2113 2243 2244 2241
2243 O2 120.196000 82.694000 79.195000 2100 2242
2244 CT 117.930000 83.353000 79.414000 2101 2245 2250 2242 2249
2245 N3 117.970000 84.032000 78.109000 2102 2247 2246 2248 2244
2246 H 117.015000 84.175000 77.814000 2103 2245
2247 H 118.388000 83.460000 77.389000 2103 2245
2248 H 118.466000 84.912000 78.086000 2103 2245
2249 H1 117.590000 84.106000 80.125000 2104 2244
2250 CT 116.915000 82.237000 79.470000 2105 2253 2252 2244 2251
2251 HC 116.790000 81.868000 80.488000 2106 2250
2252 HC 115.957000 82.598000 79.095000 2106 2250
2253 CT 117.256000 80.919000 78.628000 2107 2254 2256 2255 2250
2254 HC 117.252000 81.256000 77.591000 2108 2253
2255 HC 118.287000 80.667000 78.873000 2108 2253
2256 C 116.186000 79.837000 78.831000 2109 2258 2253 2257
2257 O 115.372000 79.864000 79.711000 2110 2256
2258 N 116.171000 78.919000 77.932000 2111 2259 2260 2256
2259 H 116.932000 78.753000 77.289000 2112 2258
2260 H 115.460000 78.210000 78.050000 2112 2258
2261 O2 119.080000 90.125000 66.044000 2100 2262
2262 C 118.961000 90.476000 64.868000 2113 2263 2264 2261
2263 O2 119.935000 90.220000 64.149000 2100 2262
2264 CT 117.584000 90.903000 64.318000 2101 2265 2270 2262 2269
2265 N3 117.637000 91.738000 63.032000 2102 2267 2266 2268 2264
2266 H 116.721000 92.094000 62.800000 2103 2265
2267 H 117.859000 91.107000 62.275000 2103 2265
2268 H 118.364000 92.438000 63.076000 2103 2265
2269 H1 117.203000 91.575000 65.088000 2104 2264
2270 CT 116.669000 89.741000 64.356000 2105 2273 2272 2264 2271
2271 HC 116.801000 89.268000 65.330000 2106 2270
2272 HC 115.628000 90.054000 64.283000 2106 2270
2273 CT 117.053000 88.625000 63.330000 2107 2274 2276 2275 2270
2274 HC 117.027000 89.041000 62.323000 2108 2273
2275 HC 118.003000 88.178000 63.620000 2108 2273
2276 C 116.140000 87.441000 63.544000 2109 2278 2273 2277
2277 O 115.323000 87.381000 64.456000 2110 2276
2278 N 116.077000 86.438000 62.678000 2111 2279 2280 2276
2279 H 116.840000 86.378000 62.019000 2112 2278
2280 H 115.453000 85.664000 62.856000 2112 2278
2281 O2 119.186000 90.061000 71.308000 2100 2282
2282 C 119.151000 90.494000 70.151000 2113 2283 2284 2281
2283 O2 120.161000 90.378000 69.438000 2100 2282
2284 CT 117.839000 90.994000 69.521000 2101 2285 2290 2282 2289
2285 N3 118.028000 91.710000 68.235000 2102 2287 2286 2288 2284
2286 H 117.138000 91.847000 67.777000 2103 2285
2287 H 118.549000 91.101000 67.620000 2103 2285
2288 H 118.570000 92.546000 68.397000 2103 2285
2289 H1 117.478000 91.673000 70.293000 2104 2284
2290 CT 116.837000 89.858000 69.423000 2105 2293 2292 2284 2291
2291 HC 116.478000 89.520000 70.395000 2106 2290
2292 HC 116.056000 90.270000 68.784000 2106 2290
2293 CT 117.200000 88.644000 68.619000 2107 2294 2296 2295 2290
2294 HC 117.203000 88.973000 67.580000 2108 2293
2295 HC 118.181000 88.321000 68.966000 2108 2293
2296 C 116.161000 87.543000 68.745000 2109 2298 2293 2297
2297 O 115.337000 87.452000 69.628000 2110 2296
2298 N 116.229000 86.684000 67.804000 2111 2299 2300 2296
2299 H 116.990000 86.714000 67.140000 2112 2298
2300 H 115.521000 85.967000 67.866000 2112 2298
2301 O2 119.207000 89.865000 76.051000 2100 2302
2302 C 119.252000 90.566000 75.019000 2113 2303 2304 2301
2303 O2 120.265000 90.996000 74.413000 2100 2302
2304 CT 117.918000 90.957000 74.460000 2101 2305 2310 2302 2309
2305 N3 117.910000 91.586000 73.169000 2102 2307 2306 2308 2304
2306 H 116.988000 91.872000 72.871000 2103 2305
2307 H 118.299000 90.942000 72.495000 2103 2305
2308 H 118.526000 92.385000 73.170000 2103 2305
2309 H1 117.520000 91.668000 75.185000 2104 2304
2310 CT 116.912000 89.732000 74.412000 2105 2313 2312 2304 2311
2311 HC 116.657000 89.316000 75.387000 2106 2310
2312 HC 115.955000 90.161000 74.114000 2106 2310
2313 CT 117.191000 88.634000 73.374000 2107 2314 2315 2316 2310
2314 HC 117.025000 88.937000 72.340000 2108 2313
2315 HC 118.207000 88.246000 73.437000 2108 2313
2316 C 116.256000 87.489000 73.526000 2109 2318 2313 2317
2317 O 115.288000 87.557000 74.284000 2110 2316
2318 N 116.393000 86.446000 72.827000 2111 2319 2320 2316
2319 H 117.095000 86.479000 72.102000 2112 2318
2320 H 115.535000 85.922000 72.920000 2112 2318AMBER parameters file:
##############################
## ##
## Force Field Definition ##
## ##
##############################
forcefield AMBER-FF94
vdwtype LENNARD-JONES
radiusrule ARITHMETIC
radiustype R-MIN
radiussize RADIUS
epsilonrule GEOMETRIC
vdw-14-scale 2.0
chg-14-scale 1.2
electric 332.0522173
dielectric 1.0
#############################
## ##
## Literature References ##
## ##
#############################
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr.,
D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell and P. A. Kollman,
"A Second Generation Force Field for the Simulation of Proteins, Nucleic
Acids, and Organic Molecules", J. Am. Chem. Soc., 117, 5179-5197 (1995)
[PARM94]
G. Moyna, H. J. Williams, R. J. Nachman and A. I. Scott, "Conformation in
Solution and Dynamics of a Structurally Constrained Linear Insect Kinin
Pentapeptide Analogue", Biopolymers, 49, 403-413 (1999) [AIB charges]
W. S. Ross and C. C. Hardin, "Ion-Induced Stabilization of the G-DNA
Quadruplex: Free Energy Perturbation Studies", J. Am. Chem. Soc.,
116, 6070-6080 (1994) [Alkali Metal Ions]
J. Aqvist, "Ion-Water Interaction Potentials Derived from Free Energy
Perturbation Simulations", J. Phys. Chem., 94, 8021-8024 (1990)
[Alkaline Earth Ions, radii adapted for Amber combining rule]
Current parameter values are available from the Amber site, located
at http://ambermd.org/
#############################
## ##
## Atom Type Definitions ##
## ##
#############################
#####################################################
## ##
## TINKER Atom Class Numbers to Amber Atom Types ##
## ##
## 1 CT 11 CN 21 OW 31 HO ##
## 2 C 12 CK 22 OH 32 HS ##
## 3 CA 13 CQ 23 OS 33 HA ##
## 4 CM 14 N 24 O 34 HC ##
## 5 CC 15 NA 25 O2 35 H1 ##
## 6 CV 16 NB 26 S 36 H2 ##
## 7 CW 17 NC 27 SH 37 H3 ##
## 8 CR 18 N* 28 P 38 HP ##
## 9 CB 19 N2 29 H 39 H4 ##
## 10 C* 20 N3 30 HW 40 H5 ##
## ##
#####################################################
atom 1 14 N "Glycine N" 7 14.010 3
atom 2 1 CT "Glycine CA" 6 12.010 4
atom 3 2 C "Glycine C" 6 12.010 3
atom 4 29 H "Glycine HN" 1 1.008 1
atom 5 24 O "Glycine O" 8 16.000 1
atom 6 35 H1 "Glycine HA" 1 1.008 1
atom 7 14 N "Alanine N" 7 14.010 3
atom 8 1 CT "Alanine CA" 6 12.010 4
atom 9 2 C "Alanine C" 6 12.010 3
atom 10 29 H "Alanine HN" 1 1.008 1
atom 11 24 O "Alanine O" 8 16.000 1
atom 12 35 H1 "Alanine HA" 1 1.008 1
atom 13 1 CT "Alanine CB" 6 12.010 4
atom 14 34 HC "Alanine HB" 1 1.008 1
atom 15 14 N "Valine N" 7 14.010 3
atom 16 1 CT "Valine CA" 6 12.010 4
atom 17 2 C "Valine C" 6 12.010 3
atom 18 29 H "Valine HN" 1 1.008 1
atom 19 24 O "Valine O" 8 16.000 1
atom 20 35 H1 "Valine HA" 1 1.008 1
atom 21 1 CT "Valine CB" 6 12.010 4
atom 22 34 HC "Valine HB" 1 1.008 1
atom 23 1 CT "Valine CG1" 6 12.010 4
atom 24 34 HC "Valine HG1" 1 1.008 1
atom 25 1 CT "Valine CG2" 6 12.010 4
atom 26 34 HC "Valine HG2" 1 1.008 1
atom 27 14 N "Leucine N" 7 14.010 3
atom 28 1 CT "Leucine CA" 6 12.010 4
atom 29 2 C "Leucine C" 6 12.010 3
atom 30 29 H "Leucine HN" 1 1.008 1
atom 31 24 O "Leucine O" 8 16.000 1
atom 32 35 H1 "Leucine HA" 1 1.008 1
atom 33 1 CT "Leucine CB" 6 12.010 4
atom 34 34 HC "Leucine HB" 1 1.008 1
atom 35 1 CT "Leucine CG" 6 12.010 4
atom 36 34 HC "Leucine HG" 1 1.008 1
atom 37 1 CT "Leucine CD1" 6 12.010 4
atom 38 34 HC "Leucine HD1" 1 1.008 1
atom 39 1 CT "Leucine CD2" 6 12.010 4
atom 40 34 HC "Leucine HD2" 1 1.008 1
atom 41 14 N "Isoleucine N" 7 14.010 3
atom 42 1 CT "Isoleucine CA" 6 12.010 4
atom 43 2 C "Isoleucine C" 6 12.010 3
atom 44 29 H "Isoleucine HN" 1 1.008 1
atom 45 24 O "Isoleucine O" 8 16.000 1
atom 46 35 H1 "Isoleucine HA" 1 1.008 1
atom 47 1 CT "Isoleucine CB" 6 12.010 4
atom 48 34 HC "Isoleucine HB" 1 1.008 1
atom 49 1 CT "Isoleucine CG1" 6 12.010 4
atom 50 34 HC "Isoleucine HG1" 1 1.008 1
atom 51 1 CT "Isoleucine CG2" 6 12.010 4
atom 52 34 HC "Isoleucine HG2" 1 1.008 1
atom 53 1 CT "Isoleucine CD" 6 12.010 4
atom 54 34 HC "Isoleucine HD" 1 1.008 1
atom 55 14 N "Serine N" 7 14.010 3
atom 56 1 CT "Serine CA" 6 12.010 4
atom 57 2 C "Serine C" 6 12.010 3
atom 58 29 H "Serine HN" 1 1.008 1
atom 59 24 O "Serine O" 8 16.000 1
atom 60 35 H1 "Serine HA" 1 1.008 1
atom 61 1 CT "Serine CB" 6 12.010 4
atom 62 35 H1 "Serine HB" 1 1.008 1
atom 63 22 OH "Serine OG" 8 16.000 2
atom 64 31 HO "Serine HG" 1 1.008 1
atom 65 14 N "Threonine N" 7 14.010 3
atom 66 1 CT "Threonine CA" 6 12.010 4
atom 67 2 C "Threonine C" 6 12.010 3
atom 68 29 H "Threonine HN" 1 1.008 1
atom 69 24 O "Threonine O" 8 16.000 1
atom 70 35 H1 "Threonine HA" 1 1.008 1
atom 71 1 CT "Threonine CB" 6 12.010 4
atom 72 35 H1 "Threonine HB" 1 1.008 1
atom 73 22 OH "Threonine OG1" 8 16.000 2
atom 74 31 HO "Threonine HG1" 1 1.008 1
atom 75 1 CT "Threonine CG2" 6 12.010 4
atom 76 34 HC "Threonine HG2" 1 1.008 1
atom 77 14 N "Cysteine (-SH) N" 7 14.010 3
atom 78 1 CT "Cysteine (-SH) CA" 6 12.010 4
atom 79 2 C "Cysteine (-SH) C" 6 12.010 3
atom 80 29 H "Cysteine (-SH) HN" 1 1.008 1
atom 81 24 O "Cysteine (-SH) O" 8 16.000 1
atom 82 35 H1 "Cysteine (-SH) HA" 1 1.008 1
atom 83 1 CT "Cysteine (-SH) CB" 6 12.010 4
atom 84 35 H1 "Cysteine (-SH) HB" 1 1.008 1
atom 85 27 SH "Cysteine (-SH) SG" 16 32.060 2
atom 86 32 HS "Cysteine (-SH) HG" 1 1.008 1
atom 87 14 N "Cystine (-SS-) N" 7 14.010 3
atom 88 1 CT "Cystine (-SS-) CA" 6 12.010 4
atom 89 2 C "Cystine (-SS-) C" 6 12.010 3
atom 90 29 H "Cystine (-SS-) HN" 1 1.008 1
atom 91 24 O "Cystine (-SS-) O" 8 16.000 1
atom 92 35 H1 "Cystine (-SS-) HA" 1 1.008 1
atom 93 1 CT "Cystine (-SS-) CB" 6 12.010 4
atom 94 35 H1 "Cystine (-SS-) HB" 1 1.008 1
atom 95 26 S "Cystine (-SS-) SG" 16 32.060 2
atom 96 14 N "Proline N" 7 14.010 3
atom 97 1 CT "Proline CA" 6 12.010 4
atom 98 2 C "Proline C" 6 12.010 3
atom 99 24 O "Proline O" 8 16.000 1
atom 100 35 H1 "Proline HA" 1 1.008 1
atom 101 1 CT "Proline CB" 6 12.010 4
atom 102 34 HC "Proline HB" 1 1.008 1
atom 103 1 CT "Proline CG" 6 12.010 4
atom 104 34 HC "Proline HG" 1 1.008 1
atom 105 1 CT "Proline CD" 6 12.010 4
atom 106 35 H1 "Proline HD" 1 1.008 1
atom 107 14 N "Phenylalanine N" 7 14.010 3
atom 108 1 CT "Phenylalanine CA" 6 12.010 4
atom 109 2 C "Phenylalanine C" 6 12.010 3
atom 110 29 H "Phenylalanine HN" 1 1.008 1
atom 111 24 O "Phenylalanine O" 8 16.000 1
atom 112 35 H1 "Phenylalanine HA" 1 1.008 1
atom 113 1 CT "Phenylalanine CB" 6 12.010 4
atom 114 34 HC "Phenylalanine HB" 1 1.008 1
atom 115 3 CA "Phenylalanine CG" 6 12.010 3
atom 116 3 CA "Phenylalanine CD" 6 12.010 3
atom 117 33 HA "Phenylalanine HD" 1 1.008 1
atom 118 3 CA "Phenylalanine CE" 6 12.010 3
atom 119 33 HA "Phenylalanine HE" 1 1.008 1
atom 120 3 CA "Phenylalanine CZ" 6 12.010 3
atom 121 33 HA "Phenylalanine HZ" 1 1.008 1
atom 122 14 N "Tyrosine N" 7 14.010 3
atom 123 1 CT "Tyrosine CA" 6 12.010 4
atom 124 2 C "Tyrosine C" 6 12.010 3
atom 125 29 H "Tyrosine HN" 1 1.008 1
atom 126 24 O "Tyrosine O" 8 16.000 1
atom 127 35 H1 "Tyrosine HA" 1 1.008 1
atom 128 1 CT "Tyrosine CB" 6 12.010 4
atom 129 34 HC "Tyrosine HB" 1 1.008 1
atom 130 3 CA "Tyrosine CG" 6 12.010 3
atom 131 3 CA "Tyrosine CD" 6 12.010 3
atom 132 33 HA "Tyrosine HD" 1 1.008 1
atom 133 3 CA "Tyrosine CE" 6 12.010 3
atom 134 33 HA "Tyrosine HE" 1 1.008 1
atom 135 2 C "Tyrosine CZ" 6 12.010 3
atom 136 22 OH "Tyrosine OH" 8 16.000 2
atom 137 31 HO "Tyrosine HH" 1 1.008 1
atom 138 14 N "Tryptophan N" 7 14.010 3
atom 139 1 CT "Tryptophan CA" 6 12.010 4
atom 140 2 C "Tryptophan C" 6 12.010 3
atom 141 29 H "Tryptophan HN" 1 1.008 1
atom 142 24 O "Tryptophan O" 8 16.000 1
atom 143 35 H1 "Tryptophan HA" 1 1.008 1
atom 144 1 CT "Tryptophan CB" 6 12.010 4
atom 145 34 HC "Tryptophan HB" 1 1.008 1
atom 146 10 C* "Tryptophan CG" 6 12.010 3
atom 147 7 CW "Tryptophan CD1" 6 12.010 3
atom 148 39 H4 "Tryptophan HD1" 1 1.008 1
atom 149 9 CB "Tryptophan CD2" 6 12.010 3
atom 150 15 NA "Tryptophan NE1" 7 14.010 3
atom 151 29 H "Tryptophan HE1" 1 1.008 1
atom 152 11 CN "Tryptophan CE2" 6 12.010 3
atom 153 3 CA "Tryptophan CE3" 6 12.010 3
atom 154 33 HA "Tryptophan HE3" 1 1.008 1
atom 155 3 CA "Tryptophan CZ2" 6 12.010 3
atom 156 33 HA "Tryptophan HZ2" 1 1.008 1
atom 157 3 CA "Tryptophan CZ3" 6 12.010 3
atom 158 33 HA "Tryptophan HZ3" 1 1.008 1
atom 159 3 CA "Tryptophan CH2" 6 12.010 3
atom 160 33 HA "Tryptophan HH2" 1 1.008 1
atom 161 14 N "Histidine (+) N" 7 14.010 3
atom 162 1 CT "Histidine (+) CA" 6 12.010 4
atom 163 2 C "Histidine (+) C" 6 12.010 3
atom 164 29 H "Histidine (+) HN" 1 1.008 1
atom 165 24 O "Histidine (+) O" 8 16.000 1
atom 166 35 H1 "Histidine (+) HA" 1 1.008 1
atom 167 1 CT "Histidine (+) CB" 6 12.010 4
atom 168 34 HC "Histidine (+) HB" 1 1.008 1
atom 169 5 CC "Histidine (+) CG" 6 12.010 3
atom 170 15 NA "Histidine (+) ND1" 7 14.010 3
atom 171 29 H "Histidine (+) HD1" 1 1.008 1
atom 172 7 CW "Histidine (+) CD2" 6 12.010 3
atom 173 39 H4 "Histidine (+) HD2" 1 1.008 1
atom 174 8 CR "Histidine (+) CE1" 6 12.010 3
atom 175 40 H5 "Histidine (+) HE1" 1 1.008 1
atom 176 15 NA "Histidine (+) NE2" 7 14.010 3
atom 177 29 H "Histidine (+) HE2" 1 1.008 1
atom 178 14 N "Histidine (HD) N" 7 14.010 3
atom 179 1 CT "Histidine (HD) CA" 6 12.010 4
atom 180 2 C "Histidine (HD) C" 6 12.010 3
atom 181 29 H "Histidine (HD) HN" 1 1.008 1
atom 182 24 O "Histidine (HD) O" 8 16.000 1
atom 183 35 H1 "Histidine (HD) HA" 1 1.008 1
atom 184 1 CT "Histidine (HD) CB" 6 12.010 4
atom 185 34 HC "Histidine (HD) HB" 1 1.008 1
atom 186 5 CC "Histidine (HD) CG" 6 12.010 3
atom 187 15 NA "Histidine (HD) ND1" 7 14.010 3
atom 188 29 H "Histidine (HD) HD1" 1 1.008 1
atom 189 6 CV "Histidine (HD) CD2" 6 12.010 3
atom 190 39 H4 "Histidine (HD) HD2" 1 1.008 1
atom 191 8 CR "Histidine (HD) CE1" 6 12.010 3
atom 192 40 H5 "Histidine (HD) HE1" 1 1.008 1
atom 193 16 NB "Histidine (HD) NE2" 7 14.010 2
atom 194 14 N "Histidine (HE) N" 7 14.010 3
atom 195 1 CT "Histidine (HE) CA" 6 12.010 4
atom 196 2 C "Histidine (HE) C" 6 12.010 3
atom 197 29 H "Histidine (HE) HN" 1 1.008 1
atom 198 24 O "Histidine (HE) O" 8 16.000 1
atom 199 35 H1 "Histidine (HE) HA" 1 1.008 1
atom 200 1 CT "Histidine (HE) CB" 6 12.010 4
atom 201 34 HC "Histidine (HE) HB" 1 1.008 1
atom 202 5 CC "Histidine (HE) CG" 6 12.010 3
atom 203 16 NB "Histidine (HE) ND1" 7 14.010 2
atom 204 7 CW "Histidine (HE) CD2" 6 12.010 3
atom 205 39 H4 "Histidine (HE) HD2" 1 1.008 1
atom 206 8 CR "Histidine (HE) CE1" 6 12.010 3
atom 207 40 H5 "Histidine (HE) HE1" 1 1.008 1
atom 208 15 NA "Histidine (HE) NE2" 7 14.010 3
atom 209 29 H "Histidine (HE) HE2" 1 1.008 1
atom 210 14 N "Aspartic Acid N" 7 14.010 3
atom 211 1 CT "Aspartic Acid CA" 6 12.010 4
atom 212 2 C "Aspartic Acid C" 6 12.010 3
atom 213 29 H "Aspartic Acid HN" 1 1.008 1
atom 214 24 O "Aspartic Acid O" 8 16.000 1
atom 215 35 H1 "Aspartic Acid HA" 1 1.008 1
atom 216 1 CT "Aspartic Acid CB" 6 12.010 4
atom 217 34 HC "Aspartic Acid HB" 1 1.008 1
atom 218 2 C "Aspartic Acid CG" 6 12.010 3
atom 219 25 O2 "Aspartic Acid OD" 8 16.000 1
atom 220 14 N "Asparagine N" 7 14.010 3
atom 221 1 CT "Asparagine CA" 6 12.010 4
atom 222 2 C "Asparagine C" 6 12.010 3
atom 223 29 H "Asparagine HN" 1 1.008 1
atom 224 24 O "Asparagine O" 8 16.000 1
atom 225 35 H1 "Asparagine HA" 1 1.008 1
atom 226 1 CT "Asparagine CB" 6 12.010 4
atom 227 34 HC "Asparagine HB" 1 1.008 1
atom 228 2 C "Asparagine CG" 6 12.010 3
atom 229 24 O "Asparagine OD1" 8 16.000 1
atom 230 14 N "Asparagine ND2" 7 14.010 3
atom 231 29 H "Asparagine HD2" 1 1.008 1
atom 232 14 N "Glutamic Acid N" 7 14.010 3
atom 233 1 CT "Glutamic Acid CA" 6 12.010 4
atom 234 2 C "Glutamic Acid C" 6 12.010 3
atom 235 29 H "Glutamic Acid HN" 1 1.008 1
atom 236 24 O "Glutamic Acid O" 8 16.000 1
atom 237 35 H1 "Glutamic Acid HA" 1 1.008 1
atom 238 1 CT "Glutamic Acid CB" 6 12.010 4
atom 239 34 HC "Glutamic Acid HB" 1 1.008 1
atom 240 1 CT "Glutamic Acid CG" 6 12.010 4
atom 241 34 HC "Glutamic Acid HG" 1 1.008 1
atom 242 2 C "Glutamic Acid CD" 6 12.010 3
atom 243 25 O2 "Glutamic Acid OE" 8 16.000 1
atom 244 14 N "Glutamine N" 7 14.010 3
atom 245 1 CT "Glutamine CA" 6 12.010 4
atom 246 2 C "Glutamine C" 6 12.010 3
atom 247 29 H "Glutamine HN" 1 1.008 1
atom 248 24 O "Glutamine O" 8 16.000 1
atom 249 35 H1 "Glutamine HA" 1 1.008 1
atom 250 1 CT "Glutamine CB" 6 12.010 4
atom 251 34 HC "Glutamine HB" 1 1.008 1
atom 252 1 CT "Glutamine CG" 6 12.010 4
atom 253 34 HC "Glutamine HG" 1 1.008 1
atom 254 2 C "Glutamine CD" 6 12.010 3
atom 255 24 O "Glutamine OE1" 8 16.000 1
atom 256 14 N "Glutamine NE2" 7 14.010 3
atom 257 29 H "Glutamine HE2" 1 1.008 1
atom 258 14 N "Methionine N" 7 14.010 3
atom 259 1 CT "Methionine CA" 6 12.010 4
atom 260 2 C "Methionine C" 6 12.010 3
atom 261 29 H "Methionine HN" 1 1.008 1
atom 262 24 O "Methionine O" 8 16.000 1
atom 263 35 H1 "Methionine HA" 1 1.008 1
atom 264 1 CT "Methionine CB" 6 12.010 4
atom 265 34 HC "Methionine HB" 1 1.008 1
atom 266 1 CT "Methionine CG" 6 12.010 4
atom 267 35 H1 "Methionine HG" 1 1.008 1
atom 268 26 S "Methionine SD" 16 32.060 2
atom 269 1 CT "Methionine CE" 6 12.010 4
atom 270 35 H1 "Methionine HE" 1 1.008 1
atom 271 14 N "Lysine N" 7 14.010 3
atom 272 1 CT "Lysine CA" 6 12.010 4
atom 273 2 C "Lysine C" 6 12.010 3
atom 274 29 H "Lysine HN" 1 1.008 1
atom 275 24 O "Lysine O" 8 16.000 1
atom 276 35 H1 "Lysine HA" 1 1.008 1
atom 277 1 CT "Lysine CB" 6 12.010 4
atom 278 34 HC "Lysine HB" 1 1.008 1
atom 279 1 CT "Lysine CG" 6 12.010 4
atom 280 34 HC "Lysine HG" 1 1.008 1
atom 281 1 CT "Lysine CD" 6 12.010 4
atom 282 34 HC "Lysine HD" 1 1.008 1
atom 283 1 CT "Lysine CE" 6 12.010 4
atom 284 38 HP "Lysine HE" 1 1.008 1
atom 285 20 N3 "Lysine NZ" 7 14.010 4
atom 286 29 H "Lysine HZ" 1 1.008 1
atom 287 14 N "Arginine N" 7 14.010 3
atom 288 1 CT "Arginine CA" 6 12.010 4
atom 289 2 C "Arginine C" 6 12.010 3
atom 290 29 H "Arginine HN" 1 1.008 1
atom 291 24 O "Arginine O" 8 16.000 1
atom 292 35 H1 "Arginine HA" 1 1.008 1
atom 293 1 CT "Arginine CB" 6 12.010 4
atom 294 34 HC "Arginine HB" 1 1.008 1
atom 295 1 CT "Arginine CG" 6 12.010 4
atom 296 34 HC "Arginine HG" 1 1.008 1
atom 297 1 CT "Arginine CD" 6 12.010 4
atom 298 35 H1 "Arginine HD" 1 1.008 1
atom 299 19 N2 "Arginine NE" 7 14.010 3
atom 300 29 H "Arginine HE" 1 1.008 1
atom 301 3 CA "Arginine CZ" 6 12.010 3
atom 302 19 N2 "Arginine NH" 7 14.010 3
atom 303 29 H "Arginine HH" 1 1.008 1
atom 304 14 N "Ornithine N" 7 14.010 3
atom 305 1 CT "Ornithine CA" 6 12.010 4
atom 306 2 C "Ornithine C" 6 12.010 3
atom 307 29 H "Ornithine HN" 1 1.008 1
atom 308 24 O "Ornithine O" 8 16.000 1
atom 309 35 H1 "Ornithine HA" 1 1.008 1
atom 310 1 CT "Ornithine CB" 6 12.010 4
atom 311 34 HC "Ornithine HB" 1 1.008 1
atom 312 1 CT "Ornithine CG" 6 12.010 4
atom 313 34 HC "Ornithine HG" 1 1.008 1
atom 314 1 CT "Ornithine CD" 6 12.010 4
atom 315 38 HP "Ornithine HD" 1 1.008 1
atom 316 20 N3 "Ornithine NE" 7 14.010 4
atom 317 29 H "Ornithine HE" 1 1.008 1
atom 318 14 N "MethylAlanine N" 7 14.010 3
atom 319 1 CT "MethylAlanine CA" 6 12.010 4
atom 320 2 C "MethylAlanine C" 6 12.010 3
atom 321 29 H "MethylAlanine HN" 1 1.008 1
atom 322 24 O "MethylAlanine O" 8 16.000 1
atom 323 1 CT "MethylAlanine CB" 6 12.010 4
atom 324 34 HC "MethylAlanine HB" 1 1.008 1
atom 325 14 N "Pyroglutamate N" 7 14.010 3
atom 326 1 CT "Pyroglutamate CA" 6 12.010 4
atom 327 2 C "Pyroglutamate C" 6 12.010 3
atom 328 29 H "Pyroglutamate HN" 1 1.008 1
atom 329 24 O "Pyroglutamate O" 8 16.000 1
atom 330 35 H1 "Pyroglutamate HA" 1 1.008 1
atom 331 1 CT "Pyroglutamate CB" 6 12.010 4
atom 332 34 HC "Pyroglutamate HB" 1 1.008 1
atom 333 1 CT "Pyroglutamate CG" 6 12.010 4
atom 334 34 HC "Pyroglutamate HG" 1 1.008 1
atom 335 2 C "Pyroglutamate CD" 6 12.010 3
atom 336 24 O "Pyroglutamate OE" 8 16.000 1
atom 337 2 C "Formyl C" 6 12.010 3
atom 338 0 H "Formyl H" 1 1.008 1
atom 339 24 O "Formyl O" 8 16.000 1
atom 340 1 CT "Acetyl CA" 6 12.010 4
atom 341 34 HC "Acetyl HA" 1 1.008 1
atom 342 2 C "Acetyl C" 6 12.010 3
atom 343 24 O "Acetyl O" 8 16.000 1
atom 344 14 N "C-Term Amide N" 7 14.010 3
atom 345 29 H "C-Term Amide HN" 1 1.008 1
atom 346 14 N "N-MeAmide N" 7 14.010 3
atom 347 29 H "N-MeAmide HN" 1 1.008 1
atom 348 1 CT "N-MeAmide C" 6 12.010 4
atom 349 35 H1 "N-MeAmide HC" 1 1.008 1
atom 350 20 N3 "N-Term GLY N" 7 14.010 4
atom 351 1 CT "N-Term GLY CA" 6 12.010 4
atom 352 2 C "N-Term GLY C" 6 12.010 3
atom 353 29 H "N-Term GLY HN" 1 1.008 1
atom 354 24 O "N-Term GLY O" 8 16.000 1
atom 355 35 H1 "N-Term GLY HA" 1 1.008 1
atom 356 20 N3 "N-Term ALA N" 7 14.010 4
atom 357 1 CT "N-Term ALA CA" 6 12.010 4
atom 358 2 C "N-Term ALA C" 6 12.010 3
atom 359 29 H "N-Term ALA HN" 1 1.008 1
atom 360 24 O "N-Term ALA O" 8 16.000 1
atom 361 35 H1 "N-Term ALA HA" 1 1.008 1
atom 362 20 N3 "N-Term VAL N" 7 14.010 4
atom 363 1 CT "N-Term VAL CA" 6 12.010 4
atom 364 2 C "N-Term VAL C" 6 12.010 3
atom 365 29 H "N-Term VAL HN" 1 1.008 1
atom 366 24 O "N-Term VAL O" 8 16.000 1
atom 367 35 H1 "N-Term VAL HA" 1 1.008 1
atom 368 20 N3 "N-Term LEU N" 7 14.010 4
atom 369 1 CT "N-Term LEU CA" 6 12.010 4
atom 370 2 C "N-Term LEU C" 6 12.010 3
atom 371 29 H "N-Term LEU HN" 1 1.008 1
atom 372 24 O "N-Term LEU O" 8 16.000 1
atom 373 35 H1 "N-Term LEU HA" 1 1.008 1
atom 374 20 N3 "N-Term ILE N" 7 14.010 4
atom 375 1 CT "N-Term ILE CA" 6 12.010 4
atom 376 2 C "N-Term ILE C" 6 12.010 3
atom 377 29 H "N-Term ILE HN" 1 1.008 1
atom 378 24 O "N-Term ILE O" 8 16.000 1
atom 379 35 H1 "N-Term ILE HA" 1 1.008 1
atom 380 20 N3 "N-Term SER N" 7 14.010 4
atom 381 1 CT "N-Term SER CA" 6 12.010 4
atom 382 2 C "N-Term SER C" 6 12.010 3
atom 383 29 H "N-Term SER HN" 1 1.008 1
atom 384 24 O "N-Term SER O" 8 16.000 1
atom 385 35 H1 "N-Term SER HA" 1 1.008 1
atom 386 20 N3 "N-Term THR N" 7 14.010 4
atom 387 1 CT "N-Term THR CA" 6 12.010 4
atom 388 2 C "N-Term THR C" 6 12.010 3
atom 389 29 H "N-Term THR HN" 1 1.008 1
atom 390 24 O "N-Term THR O" 8 16.000 1
atom 391 35 H1 "N-Term THR HA" 1 1.008 1
atom 392 20 N3 "N-Term CYS (-SH) N" 7 14.010 4
atom 393 1 CT "N-Term CYS (-SH) CA" 6 12.010 4
atom 394 2 C "N-Term CYS (-SH) C" 6 12.010 3
atom 395 29 H "N-Term CYS (-SH) HN" 1 1.008 1
atom 396 24 O "N-Term CYS (-SH) O" 8 16.000 1
atom 397 35 H1 "N-Term CYS (-SH) HA" 1 1.008 1
atom 398 20 N3 "N-Term CYS (-SS-) N" 7 14.010 4
atom 399 1 CT "N-Term CYS (-SS-) CA" 6 12.010 4
atom 400 2 C "N-Term CYS (-SS-) C" 6 12.010 3
atom 401 29 H "N-Term CYS (-SS-) HN" 1 1.008 1
atom 402 24 O "N-Term CYS (-SS-) O" 8 16.000 1
atom 403 35 H1 "N-Term CYS (-SS-) HA" 1 1.008 1
atom 404 20 N3 "N-Term PRO N" 7 14.010 4
atom 405 1 CT "N-Term PRO CA" 6 12.010 4
atom 406 2 C "N-Term PRO C" 6 12.010 3
atom 407 29 H "N-Term PRO HN" 1 1.008 1
atom 408 24 O "N-Term PRO O" 8 16.000 1
atom 409 35 H1 "N-Term PRO HA" 1 1.008 1
atom 410 1 CT "N-Term PRO CD" 6 12.010 4
atom 411 38 HP "N-Term PRO HD" 1 1.008 1
atom 412 20 N3 "N-Term PHE N" 7 14.010 4
atom 413 1 CT "N-Term PHE CA" 6 12.010 4
atom 414 2 C "N-Term PHE C" 6 12.010 3
atom 415 29 H "N-Term PHE HN" 1 1.008 1
atom 416 24 O "N-Term PHE O" 8 16.000 1
atom 417 35 H1 "N-Term PHE HA" 1 1.008 1
atom 418 20 N3 "N-Term TYR N" 7 14.010 4
atom 419 1 CT "N-Term TYR CA" 6 12.010 4
atom 420 2 C "N-Term TYR C" 6 12.010 3
atom 421 29 H "N-Term TYR HN" 1 1.008 1
atom 422 24 O "N-Term TYR O" 8 16.000 1
atom 423 35 H1 "N-Term TYR HA" 1 1.008 1
atom 424 20 N3 "N-Term TRP N" 7 14.010 4
atom 425 1 CT "N-Term TRP CA" 6 12.010 4
atom 426 2 C "N-Term TRP C" 6 12.010 3
atom 427 29 H "N-Term TRP HN" 1 1.008 1
atom 428 24 O "N-Term TRP O" 8 16.000 1
atom 429 35 H1 "N-Term TRP HA" 1 1.008 1
atom 430 20 N3 "N-Term HIS (+) N" 7 14.010 4
atom 431 1 CT "N-Term HIS (+) CA" 6 12.010 4
atom 432 2 C "N-Term HIS (+) C" 6 12.010 3
atom 433 29 H "N-Term HIS (+) HN" 1 1.008 1
atom 434 24 O "N-Term HIS (+) O" 8 16.000 1
atom 435 35 H1 "N-Term HIS (+) HA" 1 1.008 1
atom 436 20 N3 "N-Term HIS (HD) N" 7 14.010 4
atom 437 1 CT "N-Term HIS (HD) CA" 6 12.010 4
atom 438 2 C "N-Term HIS (HD) C" 6 12.010 3
atom 439 29 H "N-Term HIS (HD) HN" 1 1.008 1
atom 440 24 O "N-Term HIS (HD) O" 8 16.000 1
atom 441 35 H1 "N-Term HIS (HD) HA" 1 1.008 1
atom 442 20 N3 "N-Term HIS (HE) N" 7 14.010 4
atom 443 1 CT "N-Term HIS (HE) CA" 6 12.010 4
atom 444 2 C "N-Term HIS (HE) C" 6 12.010 3
atom 445 29 H "N-Term HIS (HE) HN" 1 1.008 1
atom 446 24 O "N-Term HIS (HE) O" 8 16.000 1
atom 447 35 H1 "N-Term HIS (HE) HA" 1 1.008 1
atom 448 20 N3 "N-Term ASP N" 7 14.010 4
atom 449 1 CT "N-Term ASP CA" 6 12.010 4
atom 450 2 C "N-Term ASP C" 6 12.010 3
atom 451 29 H "N-Term ASP HN" 1 1.008 1
atom 452 24 O "N-Term ASP O" 8 16.000 1
atom 453 35 H1 "N-Term ASP HA" 1 1.008 1
atom 454 20 N3 "N-Term ASN N" 7 14.010 4
atom 455 1 CT "N-Term ASN CA" 6 12.010 4
atom 456 2 C "N-Term ASN C" 6 12.010 3
atom 457 29 H "N-Term ASN HN" 1 1.008 1
atom 458 24 O "N-Term ASN O" 8 16.000 1
atom 459 35 H1 "N-Term ASN HA" 1 1.008 1
atom 460 20 N3 "N-Term GLU N" 7 14.010 4
atom 461 1 CT "N-Term GLU CA" 6 12.010 4
atom 462 2 C "N-Term GLU C" 6 12.010 3
atom 463 29 H "N-Term GLU HN" 1 1.008 1
atom 464 24 O "N-Term GLU O" 8 16.000 1
atom 465 35 H1 "N-Term GLU HA" 1 1.008 1
atom 466 20 N3 "N-Term GLN N" 7 14.010 4
atom 467 1 CT "N-Term GLN CA" 6 12.010 4
atom 468 2 C "N-Term GLN C" 6 12.010 3
atom 469 29 H "N-Term GLN HN" 1 1.008 1
atom 470 24 O "N-Term GLN O" 8 16.000 1
atom 471 35 H1 "N-Term GLN HA" 1 1.008 1
atom 472 20 N3 "N-Term MET N" 7 14.010 4
atom 473 1 CT "N-Term MET CA" 6 12.010 4
atom 474 2 C "N-Term MET C" 6 12.010 3
atom 475 29 H "N-Term MET HN" 1 1.008 1
atom 476 24 O "N-Term MET O" 8 16.000 1
atom 477 35 H1 "N-Term MET HA" 1 1.008 1
atom 478 20 N3 "N-Term LYS N" 7 14.010 4
atom 479 1 CT "N-Term LYS CA" 6 12.010 4
atom 480 2 C "N-Term LYS C" 6 12.010 3
atom 481 29 H "N-Term LYS HN" 1 1.008 1
atom 482 24 O "N-Term LYS O" 8 16.000 1
atom 483 35 H1 "N-Term LYS HA" 1 1.008 1
atom 484 20 N3 "N-Term ARG N" 7 14.010 4
atom 485 1 CT "N-Term ARG CA" 6 12.010 4
atom 486 2 C "N-Term ARG C" 6 12.010 3
atom 487 29 H "N-Term ARG HN" 1 1.008 1
atom 488 24 O "N-Term ARG O" 8 16.000 1
atom 489 35 H1 "N-Term ARG HA" 1 1.008 1
atom 490 20 N3 "N-Term ORN N" 7 14.010 4
atom 491 1 CT "N-Term ORN CA" 6 12.010 4
atom 492 2 C "N-Term ORN C" 6 12.010 3
atom 493 29 H "N-Term ORN HN" 1 1.008 1
atom 494 24 O "N-Term ORN O" 8 16.000 1
atom 495 35 H1 "N-Term ORN HA" 1 1.008 1
atom 496 20 N3 "N-Term AIB N" 7 14.010 4
atom 497 1 CT "N-Term AIB CA" 6 12.010 4
atom 498 2 C "N-Term AIB C" 6 12.010 3
atom 499 29 H "N-Term AIB HN" 1 1.008 1
atom 500 24 O "N-Term AIB O" 8 16.000 1
atom 501 14 N "C-Term GLY N" 7 14.010 3
atom 502 1 CT "C-Term GLY CA" 6 12.010 4
atom 503 2 C "C-Term GLY C" 6 12.010 3
atom 504 29 H "C-Term GLY HN" 1 1.008 1
atom 505 25 O2 "C-Term GLY OXT" 8 16.000 1
atom 506 35 H1 "C-Term GLY HA" 1 1.008 1
atom 507 14 N "C-Term ALA N" 7 14.010 3
atom 508 1 CT "C-Term ALA CA" 6 12.010 4
atom 509 2 C "C-Term ALA C" 6 12.010 3
atom 510 29 H "C-Term ALA HN" 1 1.008 1
atom 511 25 O2 "C-Term ALA OXT" 8 16.000 1
atom 512 35 H1 "C-Term ALA HA" 1 1.008 1
atom 513 14 N "C-Term VAL N" 7 14.010 3
atom 514 1 CT "C-Term VAL CA" 6 12.010 4
atom 515 2 C "C-Term VAL C" 6 12.010 3
atom 516 29 H "C-Term VAL HN" 1 1.008 1
atom 517 25 O2 "C-Term VAL OXT" 8 16.000 1
atom 518 35 H1 "C-Term VAL HA" 1 1.008 1
atom 519 14 N "C-Term LEU N" 7 14.010 3
atom 520 1 CT "C-Term LEU CA" 6 12.010 4
atom 521 2 C "C-Term LEU C" 6 12.010 3
atom 522 29 H "C-Term LEU HN" 1 1.008 1
atom 523 25 O2 "C-Term LEU OXT" 8 16.000 1
atom 524 35 H1 "C-Term LEU HA" 1 1.008 1
atom 525 14 N "C-Term ILE N" 7 14.010 3
atom 526 1 CT "C-Term ILE CA" 6 12.010 4
atom 527 2 C "C-Term ILE C" 6 12.010 3
atom 528 29 H "C-Term ILE HN" 1 1.008 1
atom 529 25 O2 "C-Term ILE OXT" 8 16.000 1
atom 530 35 H1 "C-Term ILE HA" 1 1.008 1
atom 531 14 N "C-Term SER N" 7 14.010 3
atom 532 1 CT "C-Term SER CA" 6 12.010 4
atom 533 2 C "C-Term SER C" 6 12.010 3
atom 534 29 H "C-Term SER HN" 1 1.008 1
atom 535 25 O2 "C-Term SER OXT" 8 16.000 1
atom 536 35 H1 "C-Term SER HA" 1 1.008 1
atom 537 14 N "C-Term THR N" 7 14.010 3
atom 538 1 CT "C-Term THR CA" 6 12.010 4
atom 539 2 C "C-Term THR C" 6 12.010 3
atom 540 29 H "C-Term THR HN" 1 1.008 1
atom 541 25 O2 "C-Term THR OXT" 8 16.000 1
atom 542 35 H1 "C-Term THR HA" 1 1.008 1
atom 543 14 N "C-Term CYS (-SH) N" 7 14.010 3
atom 544 1 CT "C-Term CYS (-SH) CA" 6 12.010 4
atom 545 2 C "C-Term CYS (-SH) C" 6 12.010 3
atom 546 29 H "C-Term CYS (-SH) HN" 1 1.008 1
atom 547 25 O2 "C-Term CYS (-SH) OXT" 8 16.000 1
atom 548 35 H1 "C-Term CYS (-SH) HA" 1 1.008 1
atom 549 14 N "C-Term CYS (-SS-) N" 7 14.010 3
atom 550 1 CT "C-Term CYS (-SS-) CA" 6 12.010 4
atom 551 2 C "C-Term CYS (-SS-) C" 6 12.010 3
atom 552 29 H "C-Term CYS (-SS-) HN" 1 1.008 1
atom 553 25 O2 "C-Term CYS (-SS-) OXT" 8 16.000 1
atom 554 35 H1 "C-Term CYS (-SS-) HA" 1 1.008 1
atom 555 14 N "C-Term PRO N" 7 14.010 3
atom 556 1 CT "C-Term PRO CA" 6 12.010 4
atom 557 2 C "C-Term PRO C" 6 12.010 3
atom 558 25 O2 "C-Term PRO OXT" 8 16.000 1
atom 559 35 H1 "C-Term PRO HA" 1 1.008 1
atom 560 14 N "C-Term PHE N" 7 14.010 3
atom 561 1 CT "C-Term PHE CA" 6 12.010 4
atom 562 2 C "C-Term PHE C" 6 12.010 3
atom 563 29 H "C-Term PHE HN" 1 1.008 1
atom 564 25 O2 "C-Term PHE OXT" 8 16.000 1
atom 565 35 H1 "C-Term PHE HA" 1 1.008 1
atom 566 14 N "C-Term TYR N" 7 14.010 3
atom 567 1 CT "C-Term TYR CA" 6 12.010 4
atom 568 2 C "C-Term TYR C" 6 12.010 3
atom 569 29 H "C-Term TYR HN" 1 1.008 1
atom 570 25 O2 "C-Term TYR OXT" 8 16.000 1
atom 571 35 H1 "C-Term TYR HA" 1 1.008 1
atom 572 14 N "C-Term TRP N" 7 14.010 3
atom 573 1 CT "C-Term TRP CA" 6 12.010 4
atom 574 2 C "C-Term TRP C" 6 12.010 3
atom 575 29 H "C-Term TRP HN" 1 1.008 1
atom 576 25 O2 "C-Term TRP OXT" 8 16.000 1
atom 577 35 H1 "C-Term TRP HA" 1 1.008 1
atom 578 14 N "C-Term HIS (+) N" 7 14.010 3
atom 579 1 CT "C-Term HIS (+) CA" 6 12.010 4
atom 580 2 C "C-Term HIS (+) C" 6 12.010 3
atom 581 29 H "C-Term HIS (+) HN" 1 1.008 1
atom 582 25 O2 "C-Term HIS (+) OXT" 8 16.000 1
atom 583 35 H1 "C-Term HIS (+) HA" 1 1.008 1
atom 584 14 N "C-Term HIS (HD) N" 7 14.010 3
atom 585 1 CT "C-Term HIS (HD) CA" 6 12.010 4
atom 586 2 C "C-Term HIS (HD) C" 6 12.010 3
atom 587 29 H "C-Term HIS (HD) HN" 1 1.008 1
atom 588 25 O2 "C-Term HIS (HD) OXT" 8 16.000 1
atom 589 35 H1 "C-Term HIS (HD) HA" 1 1.008 1
atom 590 14 N "C-Term HIS (HE) N" 7 14.010 3
atom 591 1 CT "C-Term HIS (HE) CA" 6 12.010 4
atom 592 2 C "C-Term HIS (HE) C" 6 12.010 3
atom 593 29 H "C-Term HIS (HE) HN" 1 1.008 1
atom 594 25 O2 "C-Term HIS (HE) OXT" 8 16.000 1
atom 595 35 H1 "C-Term HIS (HE) HA" 1 1.008 1
atom 596 14 N "C-Term ASP N" 7 14.010 3
atom 597 1 CT "C-Term ASP CA" 6 12.010 4
atom 598 2 C "C-Term ASP C" 6 12.010 3
atom 599 29 H "C-Term ASP HN" 1 1.008 1
atom 600 25 O2 "C-Term ASP OXT" 8 16.000 1
atom 601 35 H1 "C-Term ASP HA" 1 1.008 1
atom 602 14 N "C-Term ASN N" 7 14.010 3
atom 603 1 CT "C-Term ASN CA" 6 12.010 4
atom 604 2 C "C-Term ASN C" 6 12.010 3
atom 605 29 H "C-Term ASN HN" 1 1.008 1
atom 606 25 O2 "C-Term ASN OXT" 8 16.000 1
atom 607 35 H1 "C-Term ASN HA" 1 1.008 1
atom 608 14 N "C-Term GLU N" 7 14.010 3
atom 609 1 CT "C-Term GLU CA" 6 12.010 4
atom 610 2 C "C-Term GLU C" 6 12.010 3
atom 611 29 H "C-Term GLU HN" 1 1.008 1
atom 612 25 O2 "C-Term GLU OXT" 8 16.000 1
atom 613 35 H1 "C-Term GLU HA" 1 1.008 1
atom 614 14 N "C-Term GLN N" 7 14.010 3
atom 615 1 CT "C-Term GLN CA" 6 12.010 4
atom 616 2 C "C-Term GLN C" 6 12.010 3
atom 617 29 H "C-Term GLN HN" 1 1.008 1
atom 618 25 O2 "C-Term GLN OXT" 8 16.000 1
atom 619 35 H1 "C-Term GLN HA" 1 1.008 1
atom 620 14 N "C-Term MET N" 7 14.010 3
atom 621 1 CT "C-Term MET CA" 6 12.010 4
atom 622 2 C "C-Term MET C" 6 12.010 3
atom 623 29 H "C-Term MET HN" 1 1.008 1
atom 624 25 O2 "C-Term MET OXT" 8 16.000 1
atom 625 35 H1 "C-Term MET HA" 1 1.008 1
atom 626 14 N "C-Term LYS N" 7 14.010 3
atom 627 1 CT "C-Term LYS CA" 6 12.010 4
atom 628 2 C "C-Term LYS C" 6 12.010 3
atom 629 29 H "C-Term LYS HN" 1 1.008 1
atom 630 25 O2 "C-Term LYS OXT" 8 16.000 1
atom 631 35 H1 "C-Term LYS HA" 1 1.008 1
atom 632 14 N "C-Term ARG N" 7 14.010 3
atom 633 1 CT "C-Term ARG CA" 6 12.010 4
atom 634 2 C "C-Term ARG C" 6 12.010 3
atom 635 29 H "C-Term ARG HN" 1 1.008 1
atom 636 25 O2 "C-Term ARG OXT" 8 16.000 1
atom 637 35 H1 "C-Term ARG HA" 1 1.008 1
atom 638 14 N "C-Term ORN N" 7 14.010 3
atom 639 1 CT "C-Term ORN CA" 6 12.010 4
atom 640 2 C "C-Term ORN C" 6 12.010 3
atom 641 29 H "C-Term ORN HN" 1 1.008 1
atom 642 25 O2 "C-Term ORN OXT" 8 16.000 1
atom 643 35 H1 "C-Term ORN HA" 1 1.008 1
atom 644 14 N "C-Term AIB N" 7 14.010 3
atom 645 1 CT "C-Term AIB CA" 6 12.010 4
atom 646 2 C "C-Term AIB C" 6 12.010 3
atom 647 29 H "C-Term AIB HN" 1 1.008 1
atom 648 25 O2 "C-Term AIB OXT" 8 16.000 1
atom 649 14 N "Aspartic Acid neutral N" 7 14.010 3
atom 650 1 CT "Aspartic Acid neutral CA" 6 12.010 4
atom 651 2 C "Aspartic Acid neutral C" 6 12.010 3
atom 652 29 H "Aspartic Acid neutral HN" 1 1.008 1
atom 653 24 O "Aspartic Acid neutral O" 8 16.000 1
atom 654 35 H1 "Aspartic Acid neutral HA" 1 1.008 1
atom 655 1 CT "Aspartic Acid neutral CB" 6 12.010 4
atom 656 34 HC "Aspartic Acid neutral HB" 1 1.008 1
atom 657 2 C "Aspartic Acid neutral CG" 6 12.010 3
atom 658 24 O "Aspartic Acid neutral OD1" 8 16.000 1
atom 659 22 OH "Aspartic Acid neutral OD2" 8 16.000 2
atom 660 31 HO "Aspartic Acid neutral HD2" 1 1.008 1
atom 661 14 N "Glutamic Acid neutral N" 7 14.010 3
atom 662 1 CT "Glutamic Acid neutral CA" 6 12.010 4
atom 663 2 C "Glutamic Acid neutral C" 6 12.010 3
atom 664 29 H "Glutamic Acid neutral HN" 1 1.008 1
atom 665 24 O "Glutamic Acid neutral O" 8 16.000 1
atom 666 35 H1 "Glutamic Acid neutral HA" 1 1.008 1
atom 667 1 CT "Glutamic Acid neutral CB" 6 12.010 4
atom 668 34 HC "Glutamic Acid neutral HB" 1 1.008 1
atom 669 1 CT "Glutamic Acid neutral CG" 6 12.010 4
atom 670 34 HC "Glutamic Acid neutral HG" 1 1.008 1
atom 671 2 C "Glutamic Acid neutral CD" 6 12.010 3
atom 672 24 O "Glutamic Acid neutral OE1" 8 16.000 1
atom 673 22 OH "Glutamic Acid neutral OE2" 8 16.000 2
atom 674 31 HO "Glutamic Acid neutral HE2" 1 1.008 1
atom 675 14 N "Lysine neutral N" 7 14.010 3
atom 676 1 CT "Lysine neutral CA" 6 12.010 4
atom 677 2 C "Lysine neutral C" 6 12.010 3
atom 678 29 H "Lysine neutral HN" 1 1.008 1
atom 679 24 O "Lysine neutral O" 8 16.000 1
atom 680 35 H1 "Lysine neutral HA" 1 1.008 1
atom 681 1 CT "Lysine neutral CB" 6 12.010 4
atom 682 34 HC "Lysine neutral HB" 1 1.008 1
atom 683 1 CT "Lysine neutral CG" 6 12.010 4
atom 684 34 HC "Lysine neutral HG" 1 1.008 1
atom 685 1 CT "Lysine neutral CD" 6 12.010 4
atom 686 34 HC "Lysine neutral HD" 1 1.008 1
atom 687 1 CT "Lysine neutral CE" 6 12.010 4
atom 688 38 HP "Lysine neutral HE" 1 1.008 1
atom 689 20 N3 "Lysine neutral NZ" 7 14.010 3
atom 690 29 H "Lysine neutral HZ" 1 1.008 1
atom 1001 23 OS "R-Adenosine O5'" 8 16.000 2
atom 1002 1 CT "R-Adenosine C5'" 6 12.010 4
atom 1003 35 H1 "R-Adenosine H5'1" 1 1.008 1
atom 1004 35 H1 "R-Adenosine H5'2" 1 1.008 1
atom 1005 1 CT "R-Adenosine C4'" 6 12.010 4
atom 1006 35 H1 "R-Adenosine H4'" 1 1.008 1
atom 1007 23 OS "R-Adenosine O4'" 8 16.000 2
atom 1008 1 CT "R-Adenosine C1'" 6 12.010 4
atom 1009 36 H2 "R-Adenosine H1'" 1 1.008 1
atom 1010 1 CT "R-Adenosine C3'" 6 12.010 4
atom 1011 35 H1 "R-Adenosine H3'" 1 1.008 1
atom 1012 1 CT "R-Adenosine C2'" 6 12.010 4
atom 1013 35 H1 "R-Adenosine H2'1" 1 1.008 1
atom 1014 22 OH "R-Adenosine O2'" 8 16.000 2
atom 1015 31 HO "R-Adenosine HO'2" 1 1.008 1
atom 1016 23 OS "R-Adenosine O3'" 8 16.000 2
atom 1017 18 N* "R-Adenosine N9" 7 14.010 3
atom 1018 9 CB "R-Adenosine C4" 6 12.010 3
atom 1019 9 CB "R-Adenosine C5" 6 12.010 3
atom 1020 16 NB "R-Adenosine N7" 7 14.010 2
atom 1021 12 CK "R-Adenosine C8" 6 12.010 3
atom 1022 17 NC "R-Adenosine N3" 7 14.010 2
atom 1023 13 CQ "R-Adenosine C2" 6 12.010 3
atom 1024 17 NC "R-Adenosine N1" 7 14.010 2
atom 1025 3 CA "R-Adenosine C6" 6 12.010 3
atom 1026 40 H5 "R-Adenosine H2" 1 1.008 1
atom 1027 19 N2 "R-Adenosine N6" 7 14.010 3
atom 1028 29 H "R-Adenosine H61" 1 1.008 1
atom 1029 29 H "R-Adenosine H62" 1 1.008 1
atom 1030 40 H5 "R-Adenosine H8" 1 1.008 1
atom 1031 23 OS "R-Guanosine O5'" 8 16.000 2
atom 1032 1 CT "R-Guanosine C5'" 6 12.010 4
atom 1033 35 H1 "R-Guanosine H5'1" 1 1.008 1
atom 1034 35 H1 "R-Guanosine H5'2" 1 1.008 1
atom 1035 1 CT "R-Guanosine C4'" 6 12.010 4
atom 1036 35 H1 "R-Guanosine H4'" 1 1.008 1
atom 1037 23 OS "R-Guanosine O4'" 8 16.000 2
atom 1038 1 CT "R-Guanosine C1'" 6 12.010 4
atom 1039 36 H2 "R-Guanosine H1'" 1 1.008 1
atom 1040 1 CT "R-Guanosine C3'" 6 12.010 4
atom 1041 35 H1 "R-Guanosine H3'" 1 1.008 1
atom 1042 1 CT "R-Guanosine C2'" 6 12.010 4
atom 1043 35 H1 "R-Guanosine H2'1" 1 1.008 1
atom 1044 22 OH "R-Guanosine O2'" 8 16.000 2
atom 1045 31 HO "R-Guanosine HO'2" 1 1.008 1
atom 1046 23 OS "R-Guanosine O3'" 8 16.000 2
atom 1047 18 N* "R-Guanosine N9" 7 14.010 3
atom 1048 9 CB "R-Guanosine C4" 6 12.010 3
atom 1049 9 CB "R-Guanosine C5" 6 12.010 3
atom 1050 16 NB "R-Guanosine N7" 7 14.010 2
atom 1051 12 CK "R-Guanosine C8" 6 12.010 3
atom 1052 17 NC "R-Guanosine N3" 7 14.010 2
atom 1053 3 CA "R-Guanosine C2" 6 12.010 3
atom 1054 15 NA "R-Guanosine N1" 7 14.010 3
atom 1055 2 C "R-Guanosine C6" 6 12.010 3
atom 1056 29 H "R-Guanosine H1" 1 1.008 1
atom 1057 19 N2 "R-Guanosine N2" 7 14.010 3
atom 1058 29 H "R-Guanosine H21" 1 1.008 1
atom 1059 29 H "R-Guanosine H22" 1 1.008 1
atom 1060 24 O "R-Guanosine O6" 8 16.000 1
atom 1061 40 H5 "R-Guanosine H8" 1 1.008 1
atom 1062 23 OS "R-Cytosine O5'" 8 16.000 2
atom 1063 1 CT "R-Cytosine C5'" 6 12.010 4
atom 1064 35 H1 "R-Cytosine H5'1" 1 1.008 1
atom 1065 35 H1 "R-Cytosine H5'2" 1 1.008 1
atom 1066 1 CT "R-Cytosine C4'" 6 12.010 4
atom 1067 35 H1 "R-Cytosine H4'" 1 1.008 1
atom 1068 23 OS "R-Cytosine O4'" 8 16.000 2
atom 1069 1 CT "R-Cytosine C1'" 6 12.010 4
atom 1070 36 H2 "R-Cytosine H1'" 1 1.008 1
atom 1071 1 CT "R-Cytosine C3'" 6 12.010 4
atom 1072 35 H1 "R-Cytosine H3'" 1 1.008 1
atom 1073 1 CT "R-Cytosine C2'" 6 12.010 4
atom 1074 35 H1 "R-Cytosine H2'1" 1 1.008 1
atom 1075 22 OH "R-Cytosine O2'" 8 16.000 2
atom 1076 31 HO "R-Cytosine HO'2" 1 1.008 1
atom 1077 23 OS "R-Cytosine O3'" 8 16.000 2
atom 1078 18 N* "R-Cytosine N1" 7 14.010 3
atom 1079 2 C "R-Cytosine C2" 6 12.010 3
atom 1080 17 NC "R-Cytosine N3" 7 14.010 2
atom 1081 3 CA "R-Cytosine C4" 6 12.010 3
atom 1082 4 CM "R-Cytosine C5" 6 12.010 3
atom 1083 4 CM "R-Cytosine C6" 6 12.010 3
atom 1084 24 O "R-Cytosine O2" 8 16.000 1
atom 1085 19 N2 "R-Cytosine N4" 7 14.010 3
atom 1086 29 H "R-Cytosine H41" 1 1.008 1
atom 1087 29 H "R-Cytosine H42" 1 1.008 1
atom 1088 33 HA "R-Cytosine H5" 1 1.008 1
atom 1089 39 H4 "R-Cytosine H6" 1 1.008 1
atom 1090 23 OS "R-Uracil O5'" 8 16.000 2
atom 1091 1 CT "R-Uracil C5'" 6 12.010 4
atom 1092 35 H1 "R-Uracil H5'1" 1 1.008 1
atom 1093 35 H1 "R-Uracil H5'2" 1 1.008 1
atom 1094 1 CT "R-Uracil C4'" 6 12.010 4
atom 1095 35 H1 "R-Uracil H4'" 1 1.008 1
atom 1096 23 OS "R-Uracil O4'" 8 16.000 2
atom 1097 1 CT "R-Uracil C1'" 6 12.010 4
atom 1098 36 H2 "R-Uracil H1'" 1 1.008 1
atom 1099 1 CT "R-Uracil C3'" 6 12.010 4
atom 1100 35 H1 "R-Uracil H3'" 1 1.008 1
atom 1101 1 CT "R-Uracil C2'" 6 12.010 4
atom 1102 35 H1 "R-Uracil H2'1" 1 1.008 1
atom 1103 22 OH "R-Uracil O2'" 8 16.000 2
atom 1104 31 HO "R-Uracil HO'2" 1 1.008 1
atom 1105 23 OS "R-Uracil O3'" 8 16.000 2
atom 1106 18 N* "R-Uracil N1" 7 14.010 3
atom 1107 2 C "R-Uracil C2" 6 12.010 3
atom 1108 15 NA "R-Uracil N3" 7 14.010 3
atom 1109 2 C "R-Uracil C4" 6 12.010 3
atom 1110 4 CM "R-Uracil C5" 6 12.010 3
atom 1111 4 CM "R-Uracil C6" 6 12.010 3
atom 1112 24 O "R-Uracil O2" 8 16.000 1
atom 1113 29 H "R-Uracil H3" 1 1.008 1
atom 1114 24 O "R-Uracil O4" 8 16.000 1
atom 1115 33 HA "R-Uracil H5" 1 1.008 1
atom 1116 39 H4 "R-Uracil H6" 1 1.008 1
atom 1117 23 OS "D-Adenosine O5'" 8 16.000 2
atom 1118 1 CT "D-Adenosine C5'" 6 12.010 4
atom 1119 35 H1 "D-Adenosine H5'1" 1 1.008 1
atom 1120 35 H1 "D-Adenosine H5'2" 1 1.008 1
atom 1121 1 CT "D-Adenosine C4'" 6 12.010 4
atom 1122 35 H1 "D-Adenosine H4'" 1 1.008 1
atom 1123 23 OS "D-Adenosine O4'" 8 16.000 2
atom 1124 1 CT "D-Adenosine C1'" 6 12.010 4
atom 1125 36 H2 "D-Adenosine H1'" 1 1.008 1
atom 1126 1 CT "D-Adenosine C3'" 6 12.010 4
atom 1127 35 H1 "D-Adenosine H3'" 1 1.008 1
atom 1128 1 CT "D-Adenosine C2'" 6 12.010 4
atom 1129 34 HC "D-Adenosine H2'1" 1 1.008 1
atom 1130 34 HC "D-Adenosine H2'2" 1 1.008 1
atom 1131 23 OS "D-Adenosine O3'" 8 16.000 2
atom 1132 18 N* "D-Adenosine N9" 7 14.010 3
atom 1133 9 CB "D-Adenosine C4" 6 12.010 3
atom 1134 9 CB "D-Adenosine C5" 6 12.010 3
atom 1135 16 NB "D-Adenosine N7" 7 14.010 2
atom 1136 12 CK "D-Adenosine C8" 6 12.010 3
atom 1137 17 NC "D-Adenosine N3" 7 14.010 2
atom 1138 13 CQ "D-Adenosine C2" 6 12.010 3
atom 1139 17 NC "D-Adenosine N1" 7 14.010 2
atom 1140 3 CA "D-Adenosine C6" 6 12.000 3
atom 1141 40 H5 "D-Adenosine H2" 1 1.008 1
atom 1142 19 N2 "D-Adenosine N6" 7 14.010 3
atom 1143 29 H "D-Adenosine H61" 1 1.008 1
atom 1144 29 H "D-Adenosine H62" 1 1.008 1
atom 1145 40 H5 "D-Adenosine H8" 1 1.008 1
atom 1146 23 OS "D-Guanosine O5'" 8 16.000 2
atom 1147 1 CT "D-Guanosine C5'" 6 12.010 4
atom 1148 35 H1 "D-Guanosine H5'1" 1 1.008 1
atom 1149 35 H1 "D-Guanosine H5'2" 1 1.008 1
atom 1150 1 CT "D-Guanosine C4'" 6 12.010 4
atom 1151 35 H1 "D-Guanosine H4'" 1 1.008 1
atom 1152 23 OS "D-Guanosine O4'" 8 16.000 2
atom 1153 1 CT "D-Guanosine C1'" 6 12.010 4
atom 1154 36 H2 "D-Guanosine H1'" 1 1.008 1
atom 1155 1 CT "D-Guanosine C3'" 6 12.010 4
atom 1156 35 H1 "D-Guanosine H3'" 1 1.008 1
atom 1157 1 CT "D-Guanosine C2'" 6 12.010 4
atom 1158 34 HC "D-Guanosine H2'1" 1 1.008 1
atom 1159 34 HC "D-Guanosine H2'2" 1 1.008 1
atom 1160 23 OS "D-Guanosine O3'" 8 16.000 2
atom 1161 18 N* "D-Guanosine N9" 7 14.010 3
atom 1162 9 CB "D-Guanosine C4" 6 12.010 3
atom 1163 9 CB "D-Guanosine C5" 6 12.010 3
atom 1164 16 NB "D-Guanosine N7" 7 14.010 2
atom 1165 12 CK "D-Guanosine C8" 6 12.010 3
atom 1166 17 NC "D-Guanosine N3" 7 14.010 2
atom 1167 3 CA "D-Guanosine C2" 6 12.010 3
atom 1168 15 NA "D-Guanosine N1" 7 14.010 3
atom 1169 2 C "D-Guanosine C6" 6 12.010 3
atom 1170 29 H "D-Guanosine H1" 1 1.008 1
atom 1171 19 N2 "D-Guanosine N2" 7 14.010 3
atom 1172 29 H "D-Guanosine H21" 1 1.008 1
atom 1173 29 H "D-Guanosine H22" 1 1.008 1
atom 1174 24 O "D-Guanosine O6" 8 16.000 1
atom 1175 40 H5 "D-Guanosine H8" 1 1.008 1
atom 1176 23 OS "D-Cytosine O5'" 8 16.000 2
atom 1177 1 CT "D-Cytosine C5'" 6 12.010 4
atom 1178 35 H1 "D-Cytosine H5'1" 1 1.008 1
atom 1179 35 H1 "D-Cytosine H5'2" 1 1.008 1
atom 1180 1 CT "D-Cytosine C4'" 6 12.010 4
atom 1181 35 H1 "D-Cytosine H4'" 1 1.008 1
atom 1182 23 OS "D-Cytosine O4'" 8 16.000 2
atom 1183 1 CT "D-Cytosine C1'" 6 12.010 4
atom 1184 36 H2 "D-Cytosine H1'" 1 1.008 1
atom 1185 1 CT "D-Cytosine C3'" 6 12.010 4
atom 1186 35 H1 "D-Cytosine H3'" 1 1.008 1
atom 1187 1 CT "D-Cytosine C2'" 6 12.010 4
atom 1188 34 HC "D-Cytosine H2'1" 1 1.008 1
atom 1189 34 HC "D-Cytosine H2'2" 1 1.008 1
atom 1190 23 OS "D-Cytosine O3'" 8 16.000 2
atom 1191 18 N* "D-Cytosine N1" 7 14.010 3
atom 1192 2 C "D-Cytosine C2" 6 12.010 3
atom 1193 17 NC "D-Cytosine N3" 7 14.010 2
atom 1194 3 CA "D-Cytosine C4" 6 12.010 3
atom 1195 4 CM "D-Cytosine C5" 6 12.010 3
atom 1196 4 CM "D-Cytosine C6" 6 12.010 3
atom 1197 24 O "D-Cytosine O2" 8 16.000 1
atom 1198 19 N2 "D-Cytosine N4" 7 14.010 3
atom 1199 29 H "D-Cytosine H41" 1 1.008 1
atom 1200 29 H "D-Cytosine H42" 1 1.008 1
atom 1201 33 HA "D-Cytosine H5" 1 1.008 1
atom 1202 39 H4 "D-Cytosine H6" 1 1.008 1
atom 1203 23 OS "D-Thymine O5'" 8 16.000 2
atom 1204 1 CT "D-Thymine C5'" 6 12.010 4
atom 1205 35 H1 "D-Thymine H5'1" 1 1.008 1
atom 1206 35 H1 "D-Thymine H5'2" 1 1.008 1
atom 1207 1 CT "D-Thymine C4'" 6 12.010 4
atom 1208 35 H1 "D-Thymine H4'" 1 1.008 1
atom 1209 23 OS "D-Thymine O4'" 8 16.000 2
atom 1210 1 CT "D-Thymine C1'" 6 12.010 4
atom 1211 36 H2 "D-Thymine H1'" 1 1.008 1
atom 1212 1 CT "D-Thymine C3'" 6 12.010 4
atom 1213 35 H1 "D-Thymine H3'" 1 1.008 1
atom 1214 1 CT "D-Thymine C2'" 6 12.010 4
atom 1215 34 HC "D-Thymine H2'1" 1 1.008 1
atom 1216 34 HC "D-Thymine H2'2" 1 1.008 1
atom 1217 23 OS "D-Thymine O3'" 8 16.000 2
atom 1218 18 N* "D-Thymine N1" 7 14.010 3
atom 1219 2 C "D-Thymine C2" 6 12.010 3
atom 1220 15 NA "D-Thymine N3" 7 14.010 3
atom 1221 2 C "D-Thymine C4" 6 12.010 3
atom 1222 4 CM "D-Thymine C5" 6 12.010 3
atom 1223 4 CM "D-Thymine C6" 6 12.010 3
atom 1224 24 O "D-Thymine O2" 8 16.000 1
atom 1225 29 H "D-Thymine H3" 1 1.008 1
atom 1226 24 O "D-Thymine O4" 8 16.000 1
atom 1227 1 CT "D-Thymine C7" 6 12.010 4
atom 1228 34 HC "D-Thymine H7" 1 1.008 1
atom 1229 39 H4 "D-Thymine H6" 1 1.008 1
atom 1230 28 P "R-Phosphodiester P" 15 30.970 4
atom 1231 25 O2 "R-Phosphodiester OP" 8 16.000 1
atom 1232 22 OH "R-5'-Hydroxyl O5'" 8 16.000 2
atom 1233 31 HO "R-5'-Hydroxyl H5T" 1 1.008 1
atom 1234 23 OS "R-5'-Phosphate O5'" 8 16.000 2
atom 1235 28 P "R-5'-Phosphate P" 15 30.970 4
atom 1236 25 O2 "R-5'-Phosphate OP" 8 16.000 1
atom 1237 22 OH "R-3'-Hydroxyl O3'" 8 16.000 2
atom 1238 31 HO "R-3'-Hydroxyl H3T" 1 1.008 1
atom 1239 23 OS "R-3'-Phosphate O3'" 8 16.000 2
atom 1240 28 P "R-3'-Phosphate P" 15 30.970 4
atom 1241 25 O2 "R-3'-Phosphate OP" 8 16.000 1
atom 1242 28 P "D-Phosphodiester P" 15 30.970 4
atom 1243 25 O2 "D-Phosphodiester OP" 8 16.000 1
atom 1244 22 OH "D-5'-Hydroxyl O5'" 8 16.000 2
atom 1245 31 HO "D-5'-Hydroxyl H5T" 1 1.008 1
atom 1246 23 OS "D-5'-Phosphate O5'" 8 16.000 2
atom 1247 28 P "D-5'-Phosphate P" 15 30.970 4
atom 1248 25 O2 "D-5'-Phosphate OP" 8 16.000 1
atom 1249 22 OH "D-3'-Hydroxyl O3'" 8 16.000 2
atom 1250 31 HO "D-3'-Hydroxyl H3T" 1 1.008 1
atom 1251 23 OS "D-3'-Phosphate O3'" 8 16.000 2
atom 1252 28 P "D-3'-Phosphate P" 15 30.970 4
atom 1253 25 O2 "D-3'-Phosphate OP" 8 16.000 1
atom 2001 41 OT "TIP3P Oxygen" 8 16.000 2
atom 2002 42 HT "TIP3P Hydrogen" 1 1.008 1
atom 2003 43 Li+ "Li+ Lithium Ion" 3 6.940 0
atom 2004 44 Na+ "Na+ Sodium Ion" 11 22.990 0
atom 2005 45 K+ "K+ Potassium Ion" 19 39.100 0
atom 2006 46 Rb+ "Rb+ Rubidium Ion" 37 85.470 0
atom 2007 47 Cs+ "Cs+ Cesium Ion" 55 132.910 0
atom 2008 48 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0
atom 2009 49 Ca+ "Ca+2 Calcium Ion" 20 40.080 0
atom 2010 50 Sr+ "Sr+2 Strontium Ion" 38 87.620 0
atom 2011 51 Ba+ "Ba+2 Barium Ion" 56 137.330 0
atom 2015 55 Cl- "Cl- Chloride Ion" 17 35.453 0
atom 2999 99 LAH "H Link Atom" 1 1.008 0
atom 2100 25 O2 "ZW carboxylate" 8 16.000 1
atom 2101 1 CT "Calfa" 6 12.010 4
atom 2102 20 N3 "ZW amine nitrogen" 7 14.010 4
atom 2103 29 H "ZW amine hydrogen" 1 1.008 1
atom 2104 35 H1 "Calfa hydrogen" 1 1.008 1
atom 2105 1 CT "Cbeta" 6 12.010 4
atom 2106 34 HC "Cbeta hydrogen" 1 1.008 1
atom 2107 1 CT "Cgamma" 6 12.010 4
atom 2108 34 HC "Cgamma hydrogen" 1 1.008 1
atom 2109 2 C "Cdelta" 6 12.010 3
atom 2110 24 O "O glutamine side" 8 16.000 1
atom 2111 14 N "N glutamine side" 7 14.010 3
atom 2112 29 H "NH glutamine side" 1 1.008 1
atom 2113 2 C "C ZW carboxylate" 6 12.010 3
################################
## ##
## Van der Waals Parameters ##
## ##
################################
vdw 1 1.9080 0.1094
vdw 2 1.9080 0.0860
vdw 3 1.9080 0.0860
vdw 4 1.9080 0.0860
vdw 5 1.9080 0.0860
vdw 6 1.9080 0.0860
vdw 7 1.9080 0.0860
vdw 8 1.9080 0.0860
vdw 9 1.9080 0.0860
vdw 10 1.9080 0.0860
vdw 11 1.9080 0.0860
vdw 12 1.9080 0.0860
vdw 13 1.9080 0.0860
vdw 14 1.8240 0.1700
vdw 15 1.8240 0.1700
vdw 16 1.8240 0.1700
vdw 17 1.8240 0.1700
vdw 18 1.8240 0.1700
vdw 19 1.8240 0.1700
vdw 20 1.8750 0.1700
vdw 21 1.7683 0.1520
vdw 22 1.7210 0.2104
vdw 23 1.6837 0.1700
vdw 24 1.6612 0.2100
vdw 25 1.6612 0.2100
vdw 26 2.0000 0.2500
vdw 27 2.0000 0.2500
vdw 28 2.1000 0.2000
vdw 29 0.6000 0.0157
vdw 30 0.0000 0.0000
vdw 31 0.0000 0.0000
vdw 32 0.6000 0.0157
vdw 33 1.4590 0.0150
vdw 34 1.4870 0.0157
vdw 35 1.3870 0.0157
vdw 36 1.2870 0.0157
vdw 37 1.1870 0.0157
vdw 38 1.1000 0.0157
vdw 39 1.4090 0.0150
vdw 40 1.3590 0.0150
vdw 41 1.7682 0.1521
vdw 42 0.2245 0.0460
vdw 43 1.1371 0.018279
vdw 44 1.8678 0.002772
vdw 45 2.6576 0.000328
vdw 46 2.9558 0.000171
vdw 47 3.3951 0.000081
vdw 48 0.7867 0.875044
vdw 49 1.3260 0.449657
vdw 50 1.7412 0.118226
vdw 51 2.1241 0.047096
vdw 52 1.8700 0.086000
vdw 53 1.8700 0.109400
vdw 54 0.9200 0.015700
vdw 55 2.4700 0.1000
##################################
## ##
## Bond Stretching Parameters ##
## ##
##################################
bond 1 1 310.00 1.5260
bond 1 2 317.00 1.5220
bond 1 3 317.00 1.5100
bond 1 4 317.00 1.5100
bond 1 5 317.00 1.5040
bond 1 10 317.00 1.4950
bond 1 14 337.00 1.4490
bond 1 18 337.00 1.4750
bond 1 19 337.00 1.4630
bond 1 20 367.00 1.4710
bond 1 22 320.00 1.4100
bond 1 23 320.00 1.4100
bond 1 26 227.00 1.8100
bond 1 27 237.00 1.8100
bond 1 34 340.00 1.0900
bond 1 35 340.00 1.0900
bond 1 36 340.00 1.0900
bond 1 37 340.00 1.0900
bond 1 38 340.00 1.0900
bond 2 3 469.00 1.4090
bond 2 4 410.00 1.4440
bond 2 9 447.00 1.4190
bond 2 14 490.00 1.3350
bond 2 15 418.00 1.3880
bond 2 17 457.00 1.3580
bond 2 18 424.00 1.3830
bond 2 22 450.00 1.3640
bond 2 24 570.00 1.2290
bond 2 25 656.00 1.2500
bond 3 3 469.00 1.4000
bond 3 4 427.00 1.4330
bond 3 9 469.00 1.4040
bond 3 11 469.00 1.4000
bond 3 15 427.00 1.3810
bond 3 17 483.00 1.3390
bond 3 19 481.00 1.3400
bond 3 33 367.00 1.0800
bond 3 39 367.00 1.0800
bond 4 4 549.00 1.3500
bond 4 18 448.00 1.3650
bond 4 33 367.00 1.0800
bond 4 39 367.00 1.0800
bond 4 40 367.00 1.0800
bond 5 6 512.00 1.3750
bond 5 7 518.00 1.3710
bond 5 15 422.00 1.3850
bond 5 16 410.00 1.3940
bond 6 16 410.00 1.3940
bond 6 39 367.00 1.0800
bond 7 10 546.00 1.3520
bond 7 15 427.00 1.3810
bond 7 39 367.00 1.0800
bond 8 15 477.00 1.3430
bond 8 16 488.00 1.3350
bond 8 40 367.00 1.0800
bond 9 9 520.00 1.3700
bond 9 10 388.00 1.4590
bond 9 11 447.00 1.4190
bond 9 16 414.00 1.3910
bond 9 17 461.00 1.3540
bond 9 18 436.00 1.3740
bond 10 34 367.00 1.0800
bond 11 15 428.00 1.3800
bond 12 16 529.00 1.3040
bond 12 18 440.00 1.3710
bond 12 40 367.00 1.0800
bond 13 17 502.00 1.3240
bond 13 40 367.00 1.0800
bond 14 29 434.00 1.0100
bond 15 29 434.00 1.0100
bond 18 29 434.00 1.0100
bond 19 29 434.00 1.0100
bond 20 29 434.00 1.0100
bond 21 30 553.00 0.9572
bond 22 28 230.00 1.6100
bond 22 31 553.00 0.9600
bond 23 28 230.00 1.6100
bond 23 31 553.00 0.9600
bond 25 28 525.00 1.4800
bond 26 26 166.00 2.0380
bond 27 32 274.00 1.3360
bond 30 30 553.00 1.5136
bond 41 42 450.00 0.9572
################################
## ##
## Angle Bending Parameters ##
## ##
################################
angle 1 1 1 40.00 109.50
angle 1 1 2 63.00 111.10
angle 1 1 3 63.00 114.00
angle 1 1 5 63.00 113.10
angle 1 1 10 63.00 115.60
angle 1 1 14 80.00 109.70
angle 1 1 18 50.00 109.50
angle 1 1 19 80.00 111.20
angle 1 1 20 80.00 111.20
angle 1 1 22 50.00 109.50
angle 1 1 23 50.00 109.50
angle 1 1 26 50.00 114.70
angle 1 1 27 50.00 108.60
angle 1 1 34 50.00 109.50
angle 1 1 35 50.00 109.50
angle 1 1 36 50.00 109.50
angle 1 1 38 50.00 109.50
angle 2 1 14 63.00 110.10
angle 2 1 20 80.00 111.20
angle 2 1 34 50.00 109.50
angle 2 1 35 50.00 109.50
angle 2 1 38 50.00 109.50
angle 3 1 34 50.00 109.50
angle 4 1 34 50.00 109.50
angle 5 1 34 50.00 109.50
angle 10 1 34 50.00 109.50
angle 14 1 35 50.00 109.50
angle 18 1 23 50.00 109.50
angle 18 1 35 50.00 109.50
angle 18 1 36 50.00 109.50
angle 19 1 35 50.00 109.50
angle 20 1 35 50.00 109.50
angle 20 1 38 50.00 109.50
angle 22 1 35 50.00 109.50
angle 23 1 35 50.00 109.50
angle 23 1 36 50.00 109.50
angle 26 1 35 50.00 109.50
angle 27 1 35 50.00 109.50
angle 34 1 34 35.00 109.50
angle 35 1 35 35.00 109.50
angle 36 1 36 35.00 109.50
angle 38 1 38 35.00 109.50
angle 1 2 14 70.00 116.60
angle 1 2 24 80.00 120.40
angle 1 2 25 70.00 117.00
angle 3 2 3 63.00 120.00
angle 3 2 22 70.00 120.00
angle 4 2 15 70.00 114.10
angle 4 2 24 80.00 125.30
angle 9 2 15 70.00 111.30
angle 9 2 24 80.00 128.80
angle 14 2 24 80.00 122.90
angle 15 2 18 70.00 115.40
angle 15 2 24 80.00 120.60
angle 17 2 18 70.00 118.60
angle 17 2 24 80.00 122.50
angle 18 2 24 80.00 120.90
angle 24 2 24 80.00 126.00
angle 25 2 25 80.00 126.00
angle 1 3 3 70.00 120.00
angle 2 3 3 63.00 120.00
angle 2 3 33 35.00 120.00
angle 3 3 3 63.00 120.00
angle 3 3 9 63.00 120.00
angle 3 3 11 63.00 120.00
angle 3 3 33 35.00 120.00
angle 3 3 39 35.00 120.00
angle 4 3 17 70.00 121.50
angle 4 3 19 70.00 120.10
angle 9 3 17 70.00 117.30
angle 9 3 19 70.00 123.50
angle 9 3 33 35.00 120.00
angle 9 3 39 35.00 120.00
angle 11 3 33 35.00 120.00
angle 15 3 17 70.00 123.30
angle 15 3 19 70.00 116.00
angle 17 3 19 70.00 119.30
angle 19 3 19 70.00 120.00
angle 1 4 2 70.00 119.70
angle 1 4 4 70.00 119.70
angle 2 4 4 63.00 120.70
angle 2 4 33 35.00 119.70
angle 2 4 39 35.00 119.70
angle 3 4 4 63.00 117.00
angle 3 4 33 35.00 123.30
angle 3 4 39 35.00 123.30
angle 4 4 18 70.00 121.20
angle 4 4 33 35.00 119.70
angle 4 4 39 35.00 119.70
angle 18 4 39 35.00 119.10
angle 1 5 6 70.00 120.00
angle 1 5 7 70.00 120.00
angle 1 5 15 70.00 120.00
angle 1 5 16 70.00 120.00
angle 6 5 15 70.00 120.00
angle 7 5 15 70.00 120.00
angle 7 5 16 70.00 120.00
angle 5 6 16 70.00 120.00
angle 5 6 39 35.00 120.00
angle 16 6 39 35.00 120.00
angle 5 7 15 70.00 120.00
angle 5 7 39 35.00 120.00
angle 10 7 15 70.00 108.70
angle 10 7 39 35.00 120.00
angle 15 7 39 35.00 120.00
angle 15 8 15 70.00 120.00
angle 15 8 16 70.00 120.00
angle 15 8 40 35.00 120.00
angle 16 8 40 35.00 120.00
angle 2 9 9 63.00 119.20
angle 2 9 16 70.00 130.00
angle 3 9 9 63.00 117.30
angle 3 9 10 63.00 134.90
angle 3 9 11 63.00 116.20
angle 3 9 16 70.00 132.40
angle 9 9 16 70.00 110.40
angle 9 9 17 70.00 127.70
angle 9 9 18 70.00 106.20
angle 10 9 11 63.00 108.80
angle 17 9 18 70.00 126.20
angle 1 10 7 70.00 125.00
angle 1 10 9 70.00 128.60
angle 7 10 9 63.00 106.40
angle 3 11 9 63.00 122.70
angle 3 11 15 70.00 132.80
angle 9 11 15 70.00 104.40
angle 16 12 18 70.00 113.90
angle 16 12 40 35.00 123.05
angle 18 12 40 35.00 123.05
angle 17 13 17 70.00 129.10
angle 17 13 40 35.00 115.45
angle 1 14 1 50.00 118.00
angle 1 14 2 50.00 121.90
angle 1 14 29 30.00 118.04
angle 2 14 29 30.00 120.00
angle 29 14 29 35.00 120.00
angle 2 15 2 70.00 126.40
angle 2 15 3 70.00 125.20
angle 2 15 29 30.00 116.80
angle 3 15 29 30.00 118.00
angle 5 15 8 70.00 120.00
angle 5 15 29 30.00 120.00
angle 7 15 8 70.00 120.00
angle 7 15 11 70.00 111.60
angle 7 15 29 30.00 120.00
angle 8 15 29 30.00 120.00
angle 11 15 29 30.00 123.10
angle 5 16 8 70.00 117.00
angle 6 16 8 70.00 117.00
angle 9 16 12 70.00 103.80
angle 2 17 3 70.00 120.50
angle 3 17 9 70.00 112.20
angle 3 17 13 70.00 118.60
angle 9 17 13 70.00 111.00
angle 1 18 2 70.00 117.60
angle 1 18 4 70.00 121.20
angle 1 18 9 70.00 125.80
angle 1 18 12 70.00 128.80
angle 2 18 4 70.00 121.60
angle 2 18 29 30.00 119.20
angle 4 18 29 30.00 121.20
angle 9 18 12 70.00 105.40
angle 9 18 29 30.00 125.80
angle 12 18 29 30.00 128.80
angle 1 19 3 50.00 123.20
angle 1 19 29 35.00 118.40
angle 3 19 29 35.00 120.00
angle 29 19 29 35.00 120.00
angle 1 20 1 50.00 109.50
angle 1 20 29 50.00 109.50
angle 29 20 29 35.00 109.50
angle 30 21 30 100.00 104.52
angle 1 22 31 55.00 108.50
angle 2 22 31 35.00 113.00
angle 28 22 31 45.00 108.50
angle 1 23 1 60.00 109.50
angle 1 23 28 100.00 120.50
angle 28 23 28 100.00 120.50
angle 1 26 1 62.00 98.90
angle 1 26 26 68.00 103.70
angle 1 27 32 43.00 96.00
angle 32 27 32 35.00 92.07
angle 22 28 23 45.00 102.60
angle 22 28 25 45.00 108.23
angle 23 28 23 45.00 102.60
angle 23 28 25 100.00 108.23
angle 25 28 25 140.00 119.90
angle 21 30 30 0.00 127.74
angle 1 2 22 70.00 117.00
angle 22 2 24 80.00 126.00
angle 42 41 42 34.05 104.52
###############################
## ##
## Urey-Bradley Parameters ##
## ##
###############################
ureybrad 42 41 42 38.25 1.5139
#####################################
## ##
## Improper Torsional Parameters ##
## ##
#####################################
imptors 3 3 2 22 1.100 180.0 2
imptors 1 14 2 24 10.500 180.0 2
imptors 4 15 2 24 10.500 180.0 2
imptors 9 15 2 24 10.500 180.0 2
imptors 18 15 2 24 10.500 180.0 2
imptors 1 25 2 25 10.500 180.0 2
imptors 3 2 3 33 1.100 180.0 2
imptors 3 3 3 1 1.100 180.0 2
imptors 3 3 3 33 1.100 180.0 2
imptors 11 3 3 33 1.100 180.0 2
imptors 17 4 3 19 1.100 180.0 2
imptors 3 9 3 33 1.100 180.0 2
imptors 9 17 3 19 1.100 180.0 2
imptors 15 17 3 19 1.100 180.0 2
imptors 19 19 3 19 10.500 180.0 2
imptors 4 3 4 33 1.100 180.0 2
imptors 2 4 4 1 1.100 180.0 2
imptors 2 4 4 33 1.100 180.0 2
imptors 18 4 4 39 1.100 180.0 2
imptors 15 6 5 1 1.100 180.0 2
imptors 15 7 5 1 1.100 180.0 2
imptors 16 7 5 1 1.100 180.0 2
imptors 5 16 6 39 1.100 180.0 2
imptors 5 15 7 39 1.100 180.0 2
imptors 10 15 7 39 1.100 180.0 2
imptors 15 15 8 40 1.100 180.0 2
imptors 16 15 8 40 1.100 180.0 2
imptors 15 16 8 40 1.100 180.0 2
imptors 7 9 10 1 1.100 180.0 2
imptors 16 18 12 40 1.100 180.0 2
imptors 17 17 13 40 1.100 180.0 2
imptors 2 1 14 1 1.000 180.0 2
imptors 2 1 14 29 1.000 180.0 2
imptors 2 29 14 29 1.000 180.0 2
imptors 2 2 15 29 1.000 180.0 2
imptors 2 3 15 29 1.000 180.0 2
imptors 8 7 15 29 1.000 180.0 2
imptors 5 8 15 29 1.000 180.0 2
imptors 7 11 15 29 1.000 180.0 2
imptors 4 2 18 1 1.000 180.0 2
imptors 12 9 18 1 1.000 180.0 2
imptors 1 3 19 29 1.000 180.0 2
imptors 3 29 19 29 1.000 180.0 2
############################
## ##
## Torsional Parameters ##
## ##
############################
torsion 1 1 1 1 0.156 0.0 3
torsion 1 1 1 2 0.156 0.0 3
torsion 1 1 1 14 0.156 0.0 3
torsion 1 1 1 18 0.156 0.0 3
torsion 1 1 1 19 0.156 0.0 3
torsion 1 1 1 20 0.156 0.0 3
torsion 1 1 1 22 0.156 0.0 3
torsion 1 1 1 23 0.156 0.0 3
torsion 1 1 1 26 0.156 0.0 3
torsion 1 1 1 34 0.156 0.0 3
torsion 1 1 1 35 0.156 0.0 3
torsion 1 1 1 36 0.156 0.0 3
torsion 1 1 1 38 0.156 0.0 3
torsion 2 1 1 2 0.156 0.0 3
torsion 2 1 1 3 0.156 0.0 3
torsion 2 1 1 5 0.156 0.0 3
torsion 2 1 1 10 0.156 0.0 3
torsion 2 1 1 14 0.156 0.0 3
torsion 2 1 1 20 0.156 0.0 3
torsion 2 1 1 22 0.156 0.0 3
torsion 2 1 1 26 0.156 0.0 3
torsion 2 1 1 27 0.156 0.0 3
torsion 2 1 1 34 0.156 0.0 3
torsion 2 1 1 35 0.156 0.0 3
torsion 2 1 1 38 0.156 0.0 3
torsion 3 1 1 14 0.156 0.0 3
torsion 3 1 1 20 0.156 0.0 3
torsion 3 1 1 35 0.156 0.0 3
torsion 3 1 1 38 0.156 0.0 3
torsion 5 1 1 14 0.156 0.0 3
torsion 5 1 1 20 0.156 0.0 3
torsion 5 1 1 35 0.156 0.0 3
torsion 5 1 1 38 0.156 0.0 3
torsion 10 1 1 14 0.156 0.0 3
torsion 10 1 1 20 0.156 0.0 3
torsion 10 1 1 35 0.156 0.0 3
torsion 10 1 1 38 0.156 0.0 3
torsion 14 1 1 22 0.156 0.0 3
torsion 14 1 1 26 0.156 0.0 3
torsion 14 1 1 27 0.156 0.0 3
torsion 14 1 1 34 0.156 0.0 3
torsion 14 1 1 35 0.156 0.0 3
torsion 18 1 1 22 0.156 0.0 3
torsion 18 1 1 34 0.156 0.0 3
torsion 18 1 1 35 0.156 0.0 3
torsion 19 1 1 34 0.156 0.0 3
torsion 20 1 1 22 0.156 0.0 3
torsion 20 1 1 26 0.156 0.0 3
torsion 20 1 1 27 0.156 0.0 3
torsion 20 1 1 34 0.156 0.0 3
torsion 20 1 1 35 0.156 0.0 3
torsion 22 1 1 18 0.156 0.0 3
torsion 22 1 1 22 0.144 0.0 3 1.000 0.0 2
torsion 22 1 1 23 0.144 0.0 3 1.000 0.0 2
torsion 22 1 1 34 0.156 0.0 3
torsion 22 1 1 35 0.156 0.0 3
torsion 22 1 1 36 0.156 0.0 3
torsion 22 1 1 38 0.156 0.0 3
torsion 23 1 1 23 0.144 0.0 3 1.000 0.0 2
torsion 23 1 1 34 0.156 0.0 3
torsion 23 1 1 35 0.156 0.0 3
torsion 26 1 1 34 0.156 0.0 3
torsion 26 1 1 35 0.156 0.0 3
torsion 26 1 1 38 0.156 0.0 3
torsion 27 1 1 35 0.156 0.0 3
torsion 27 1 1 38 0.156 0.0 3
torsion 34 1 1 34 0.156 0.0 3
torsion 34 1 1 35 0.156 0.0 3
torsion 34 1 1 36 0.156 0.0 3
torsion 34 1 1 38 0.156 0.0 3
torsion 35 1 1 35 0.156 0.0 3
torsion 35 1 1 36 0.156 0.0 3
torsion 35 1 1 38 0.156 0.0 3
torsion 1 1 2 14 0.070 0.0 2 0.100 0.0 4
torsion 1 1 2 24 0.000 0.0 2
torsion 1 1 2 25 0.000 0.0 2
torsion 14 1 2 14 0.750 180.0 1 1.350 180.0 2 0.400 180.0 4
torsion 14 1 2 24 0.000 0.0 2
torsion 14 1 2 25 0.000 0.0 2
torsion 20 1 2 14 0.000 0.0 2
torsion 20 1 2 24 0.000 0.0 2
torsion 20 1 2 25 0.000 0.0 2
torsion 34 1 2 14 0.000 0.0 2
torsion 34 1 2 24 0.000 0.0 2
torsion 34 1 2 25 0.000 0.0 2
torsion 35 1 2 14 0.000 0.0 2
torsion 35 1 2 24 0.000 0.0 2
torsion 35 1 2 25 0.000 0.0 2
torsion 1 1 3 3 0.000 0.0 2
torsion 34 1 3 3 0.000 0.0 2
torsion 34 1 4 2 0.000 0.0 3
torsion 34 1 4 4 0.000 0.0 3
torsion 1 1 5 6 0.000 0.0 2
torsion 1 1 5 7 0.000 0.0 2
torsion 1 1 5 15 0.000 0.0 2
torsion 1 1 5 16 0.000 0.0 2
torsion 34 1 5 6 0.000 0.0 2
torsion 34 1 5 7 0.000 0.0 2
torsion 34 1 5 15 0.000 0.0 2
torsion 34 1 5 16 0.000 0.0 2
torsion 1 1 10 7 0.000 0.0 2
torsion 1 1 10 9 0.000 0.0 2
torsion 34 1 10 7 0.000 0.0 2
torsion 34 1 10 9 0.000 0.0 2
torsion 1 1 14 1 0.000 0.0 2
torsion 1 1 14 2 0.530 0.0 1 0.150 180.0 3 0.500 180.0 4
torsion 1 1 14 29 0.000 0.0 2
torsion 2 1 14 1 0.000 0.0 2
torsion 2 1 14 2 0.200 180.0 2
torsion 2 1 14 29 0.000 0.0 2
torsion 35 1 14 1 0.000 0.0 2
torsion 35 1 14 2 0.000 0.0 2
torsion 35 1 14 29 0.000 0.0 2
torsion 1 1 18 2 0.000 0.0 2
torsion 1 1 18 4 0.000 0.0 2
torsion 1 1 18 9 0.000 0.0 2
torsion 1 1 18 12 0.000 0.0 2
torsion 23 1 18 2 0.000 0.0 2
torsion 23 1 18 4 0.500 180.0 2 2.500 0.0 1
torsion 23 1 18 9 0.000 0.0 2
torsion 23 1 18 12 0.500 180.0 2 2.500 0.0 1
torsion 36 1 18 2 0.000 0.0 2
torsion 36 1 18 4 0.000 0.0 2
torsion 36 1 18 9 0.000 0.0 2
torsion 36 1 18 12 0.000 0.0 2
torsion 1 1 19 3 0.000 0.0 3
torsion 1 1 19 29 0.000 0.0 3
torsion 35 1 19 3 0.000 0.0 3
torsion 35 1 19 29 0.000 0.0 3
torsion 1 1 20 1 0.156 0.0 3
torsion 1 1 20 29 0.156 0.0 3
torsion 2 1 20 1 0.156 0.0 3
torsion 2 1 20 29 0.156 0.0 3
torsion 35 1 20 1 0.156 0.0 3
torsion 35 1 20 29 0.156 0.0 3
torsion 38 1 20 1 0.156 0.0 3
torsion 38 1 20 29 0.156 0.0 3
torsion 1 1 22 31 0.167 0.0 3
torsion 35 1 22 31 0.167 0.0 3
torsion 1 1 23 1 0.383 0.0 3 0.100 180.0 2
torsion 1 1 23 28 0.383 0.0 3
torsion 18 1 23 1 0.383 0.0 3
torsion 35 1 23 1 0.383 0.0 3
torsion 35 1 23 28 0.383 0.0 3
torsion 36 1 23 1 0.383 0.0 3
torsion 1 1 26 1 0.333 0.0 3
torsion 1 1 26 26 0.333 0.0 3
torsion 35 1 26 1 0.333 0.0 3
torsion 35 1 26 26 0.333 0.0 3
torsion 1 1 27 32 0.250 0.0 3
torsion 35 1 27 32 0.250 0.0 3
torsion 3 2 3 3 3.625 180.0 2
torsion 3 2 3 33 3.625 180.0 2
torsion 22 2 3 3 3.625 180.0 2
torsion 22 2 3 33 3.625 180.0 2
torsion 15 2 4 1 2.175 180.0 2
torsion 15 2 4 4 2.175 180.0 2
torsion 15 2 4 33 2.175 180.0 2
torsion 24 2 4 1 2.175 180.0 2
torsion 24 2 4 4 2.175 180.0 2
torsion 24 2 4 33 2.175 180.0 2
torsion 15 2 9 9 3.000 180.0 2
torsion 15 2 9 16 3.000 180.0 2
torsion 24 2 9 9 3.000 180.0 2
torsion 24 2 9 16 3.000 180.0 2
torsion 1 2 14 1 2.500 180.0 2
torsion 1 2 14 29 2.500 180.0 2
torsion 24 2 14 1 2.500 180.0 2
torsion 24 2 14 29 2.000 0.0 1 2.500 180.0 2
torsion 4 2 15 2 1.350 180.0 2
torsion 4 2 15 29 1.350 180.0 2
torsion 9 2 15 3 1.350 180.0 2
torsion 9 2 15 29 1.350 180.0 2
torsion 18 2 15 2 1.350 180.0 2
torsion 18 2 15 29 1.350 180.0 2
torsion 24 2 15 2 1.350 180.0 2
torsion 24 2 15 3 1.350 180.0 2
torsion 24 2 15 29 1.350 180.0 2
torsion 18 2 17 3 4.000 180.0 2
torsion 24 2 17 3 4.000 180.0 2
torsion 15 2 18 1 1.450 180.0 2
torsion 15 2 18 4 1.450 180.0 2
torsion 17 2 18 1 1.450 180.0 2
torsion 17 2 18 4 1.450 180.0 2
torsion 24 2 18 1 1.450 180.0 2
torsion 24 2 18 4 1.450 180.0 2
torsion 3 2 22 31 0.900 180.0 2
torsion 1 3 3 3 3.625 180.0 2
torsion 1 3 3 33 3.625 180.0 2
torsion 2 3 3 3 3.625 180.0 2
torsion 2 3 3 33 3.625 180.0 2
torsion 3 3 3 3 3.625 180.0 2
torsion 3 3 3 9 3.625 180.0 2
torsion 3 3 3 11 3.625 180.0 2
torsion 3 3 3 33 3.625 180.0 2
torsion 9 3 3 33 3.625 180.0 2
torsion 11 3 3 33 3.625 180.0 2
torsion 33 3 3 33 3.625 180.0 2
torsion 17 3 4 4 2.550 180.0 2
torsion 17 3 4 33 2.550 180.0 2
torsion 19 3 4 4 2.550 180.0 2
torsion 19 3 4 33 2.550 180.0 2
torsion 3 3 9 10 3.500 180.0 2
torsion 3 3 9 11 3.500 180.0 2
torsion 17 3 9 9 3.500 180.0 2
torsion 17 3 9 16 3.500 180.0 2
torsion 19 3 9 9 3.500 180.0 2
torsion 19 3 9 16 3.500 180.0 2
torsion 33 3 9 10 3.500 180.0 2
torsion 33 3 9 11 3.500 180.0 2
torsion 3 3 11 9 3.625 180.0 2
torsion 3 3 11 15 3.625 180.0 2
torsion 33 3 11 9 3.625 180.0 2
torsion 33 3 11 15 3.625 180.0 2
torsion 17 3 15 2 1.500 180.0 2
torsion 17 3 15 29 1.500 180.0 2
torsion 19 3 15 2 1.500 180.0 2
torsion 19 3 15 29 1.500 180.0 2
torsion 4 3 17 2 4.800 180.0 2
torsion 9 3 17 13 4.800 180.0 2
torsion 15 3 17 9 4.800 180.0 2
torsion 19 3 17 2 4.800 180.0 2
torsion 19 3 17 9 4.800 180.0 2
torsion 19 3 17 13 4.800 180.0 2
torsion 4 3 19 29 2.400 180.0 2
torsion 9 3 19 29 2.400 180.0 2
torsion 15 3 19 29 2.400 180.0 2
torsion 17 3 19 29 2.400 180.0 2
torsion 19 3 19 1 2.400 180.0 2
torsion 19 3 19 29 2.400 180.0 2
torsion 1 4 4 18 6.650 180.0 2
torsion 1 4 4 39 6.650 180.0 2
torsion 2 4 4 18 6.650 180.0 2
torsion 2 4 4 39 6.650 180.0 2
torsion 3 4 4 18 6.650 180.0 2
torsion 3 4 4 39 6.650 180.0 2
torsion 33 4 4 18 6.650 180.0 2
torsion 33 4 4 39 6.650 180.0 2
torsion 4 4 18 1 1.850 180.0 2
torsion 4 4 18 2 1.850 180.0 2
torsion 39 4 18 1 1.850 180.0 2
torsion 39 4 18 2 1.850 180.0 2
torsion 1 5 6 16 5.150 180.0 2
torsion 1 5 6 39 5.150 180.0 2
torsion 15 5 6 16 5.150 180.0 2
torsion 15 5 6 39 5.150 180.0 2
torsion 1 5 7 15 5.375 180.0 2
torsion 1 5 7 39 5.375 180.0 2
torsion 15 5 7 15 5.375 180.0 2
torsion 15 5 7 39 5.375 180.0 2
torsion 16 5 7 15 5.375 180.0 2
torsion 16 5 7 39 5.375 180.0 2
torsion 1 5 15 8 1.400 180.0 2
torsion 1 5 15 29 1.400 180.0 2
torsion 6 5 15 8 1.400 180.0 2
torsion 6 5 15 29 1.400 180.0 2
torsion 7 5 15 8 1.400 180.0 2
torsion 7 5 15 29 1.400 180.0 2
torsion 1 5 16 8 2.400 180.0 2
torsion 7 5 16 8 2.400 180.0 2
torsion 5 6 16 8 2.400 180.0 2
torsion 39 6 16 8 2.400 180.0 2
torsion 15 7 10 1 6.525 180.0 2
torsion 15 7 10 9 6.525 180.0 2
torsion 39 7 10 1 6.525 180.0 2
torsion 39 7 10 9 6.525 180.0 2
torsion 5 7 15 8 1.500 180.0 2
torsion 5 7 15 29 1.500 180.0 2
torsion 10 7 15 11 1.500 180.0 2
torsion 10 7 15 29 1.500 180.0 2
torsion 39 7 15 8 1.500 180.0 2
torsion 39 7 15 11 1.500 180.0 2
torsion 39 7 15 29 1.500 180.0 2
torsion 15 8 15 5 2.325 180.0 2
torsion 15 8 15 7 2.325 180.0 2
torsion 15 8 15 29 2.325 180.0 2
torsion 16 8 15 5 2.325 180.0 2
torsion 16 8 15 7 2.325 180.0 2
torsion 16 8 15 29 2.325 180.0 2
torsion 40 8 15 5 2.325 180.0 2
torsion 40 8 15 7 2.325 180.0 2
torsion 40 8 15 29 2.325 180.0 2
torsion 15 8 16 5 5.000 180.0 2
torsion 15 8 16 6 5.000 180.0 2
torsion 40 8 16 5 5.000 180.0 2
torsion 40 8 16 6 5.000 180.0 2
torsion 2 9 9 17 5.450 180.0 2
torsion 2 9 9 18 5.450 180.0 2
torsion 3 9 9 17 5.450 180.0 2
torsion 3 9 9 18 5.450 180.0 2
torsion 16 9 9 17 5.450 180.0 2
torsion 16 9 9 18 5.450 180.0 2
torsion 3 9 10 1 1.675 180.0 2
torsion 3 9 10 7 1.675 180.0 2
torsion 11 9 10 1 1.675 180.0 2
torsion 11 9 10 7 1.675 180.0 2
torsion 3 9 11 3 3.000 180.0 2
torsion 3 9 11 15 3.000 180.0 2
torsion 10 9 11 3 3.000 180.0 2
torsion 10 9 11 15 3.000 180.0 2
torsion 2 9 16 12 2.550 180.0 2
torsion 3 9 16 12 2.550 180.0 2
torsion 9 9 16 12 2.550 180.0 2
torsion 9 9 17 3 4.150 180.0 2
torsion 9 9 17 13 4.150 180.0 2
torsion 18 9 17 3 4.150 180.0 2
torsion 18 9 17 13 4.150 180.0 2
torsion 9 9 18 1 1.650 180.0 2
torsion 9 9 18 12 1.650 180.0 2
torsion 17 9 18 1 1.650 180.0 2
torsion 17 9 18 12 1.650 180.0 2
torsion 3 11 15 7 1.525 180.0 2
torsion 3 11 15 29 1.525 180.0 2
torsion 9 11 15 7 1.525 180.0 2
torsion 9 11 15 29 1.525 180.0 2
torsion 18 12 16 9 10.000 180.0 2
torsion 40 12 16 9 10.000 180.0 2
torsion 16 12 18 1 1.700 180.0 2
torsion 16 12 18 9 1.700 180.0 2
torsion 40 12 18 1 1.700 180.0 2
torsion 40 12 18 9 1.700 180.0 2
torsion 17 13 17 3 6.800 180.0 2
torsion 17 13 17 9 6.800 180.0 2
torsion 40 13 17 3 6.800 180.0 2
torsion 40 13 17 9 6.800 180.0 2
torsion 31 22 28 23 0.250 0.0 3
torsion 31 22 28 25 0.250 0.0 3
torsion 1 23 28 22 0.250 0.0 3 1.200 0.0 2
torsion 1 23 28 23 0.250 0.0 3 1.200 0.0 2
torsion 1 23 28 25 0.250 0.0 3
torsion 1 26 26 1 3.500 0.0 2 0.600 0.0 3
torsion 38 1 2 14 0.000 0.0 2
torsion 1 1 2 22 0.000 0.0 2
torsion 34 1 2 22 0.000 0.0 2
torsion 38 1 2 24 0.000 0.0 2
torsion 1 1 20 52 0.750 0.0 1
torsion 1 2 22 31 0.900 180.0 2
torsion 24 2 22 31 0.900 180.0 2
########################################
## ##
## Atomic Partial Charge Parameters ##
## ##
########################################
charge 1 -0.4157
charge 2 -0.0252
charge 3 0.5973
charge 4 0.2719
charge 5 -0.5679
charge 6 0.0698
charge 7 -0.4157
charge 8 0.0337
charge 9 0.5973
charge 10 0.2719
charge 11 -0.5679
charge 12 0.0823
charge 13 -0.1825
charge 14 0.0603
charge 15 -0.4157
charge 16 -0.0875
charge 17 0.5973
charge 18 0.2719
charge 19 -0.5679
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charge 21 0.2985
charge 22 -0.0297
charge 23 -0.3192
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charge 25 -0.3192
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charge 30 0.2719
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charge 35 0.3531
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charge 37 -0.4121
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charge 39 -0.4121
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charge 53 -0.0660
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charge 65 -0.4157
charge 66 -0.0389
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charge 107 -0.4157
charge 108 -0.0024
charge 109 0.5973
charge 110 0.2719
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charge 118 -0.1704
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charge 121 0.1297
charge 122 -0.4157
charge 123 -0.0014
charge 124 0.5973
charge 125 0.2719
charge 126 -0.5679
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charge 128 -0.0152
charge 129 0.0295
charge 130 -0.0011
charge 131 -0.1906
charge 132 0.1699
charge 133 -0.2341
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charge 135 0.3226
charge 136 -0.5579
charge 137 0.3992
charge 138 -0.4157
charge 139 -0.0275
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charge 141 0.2719
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charge 144 -0.0050
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charge 147 -0.1638
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charge 150 -0.3418
charge 151 0.3412
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charge 162 -0.1354
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charge 164 0.2747
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charge 169 -0.0012
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charge 306 0.7341
charge 307 0.2747
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charge 318 -0.4157
charge 319 0.1032
charge 320 0.5973
charge 321 0.2719
charge 322 -0.5679
charge 323 -0.2503
charge 324 0.0853
charge 325 -0.4157 !! TINKER
charge 326 -0.0371 !! TINKER
charge 327 0.5973 !! TINKER
charge 328 0.2719 !! TINKER
charge 329 -0.5679 !! TINKER
charge 330 0.0850 !! TINKER
charge 331 -0.0036 !! TINKER
charge 332 0.0171 !! TINKER
charge 333 -0.0645 !! TINKER
charge 334 0.0352 !! TINKER
charge 335 0.6000 !! TINKER
charge 336 -0.5700 !! TINKER
charge 337 0.5500 !! TINKER
charge 338 0.0000 !! TINKER
charge 339 -0.5500 !! TINKER
charge 340 -0.3662
charge 341 0.1123
charge 342 0.5972
charge 343 -0.5679
charge 344 -0.8400 !! TINKER
charge 345 0.4200 !! TINKER
charge 346 -0.4157
charge 347 0.2719
charge 348 -0.1490
charge 349 0.0976
charge 350 0.2943
charge 351 -0.0100
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charge 2001 -0.8340
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########################################
## ##
## Biopolymer Atom Type Conversions ##
## ##
########################################
biotype 1 N "Glycine" 1
biotype 2 CA "Glycine" 2
biotype 3 C "Glycine" 3
biotype 4 HN "Glycine" 4
biotype 5 O "Glycine" 5
biotype 6 HA "Glycine" 6
biotype 7 N "Alanine" 7
biotype 8 CA "Alanine" 8
biotype 9 C "Alanine" 9
biotype 10 HN "Alanine" 10
biotype 11 O "Alanine" 11
biotype 12 HA "Alanine" 12
biotype 13 CB "Alanine" 13
biotype 14 HB "Alanine" 14
biotype 15 N "Valine" 15
biotype 16 CA "Valine" 16
biotype 17 C "Valine" 17
biotype 18 HN "Valine" 18
biotype 19 O "Valine" 19
biotype 20 HA "Valine" 20
biotype 21 CB "Valine" 21
biotype 22 HB "Valine" 22
biotype 23 CG1 "Valine" 23
biotype 24 HG1 "Valine" 24
biotype 25 CG2 "Valine" 25
biotype 26 HG2 "Valine" 26
biotype 27 N "Leucine" 27
biotype 28 CA "Leucine" 28
biotype 29 C "Leucine" 29
biotype 30 HN "Leucine" 30
biotype 31 O "Leucine" 31
biotype 32 HA "Leucine" 32
biotype 33 CB "Leucine" 33
biotype 34 HB "Leucine" 34
biotype 35 CG "Leucine" 35
biotype 36 HG "Leucine" 36
biotype 37 CD1 "Leucine" 37
biotype 38 HD1 "Leucine" 38
biotype 39 CD2 "Leucine" 39
biotype 40 HD2 "Leucine" 40
biotype 41 N "Isoleucine" 41
biotype 42 CA "Isoleucine" 42
biotype 43 C "Isoleucine" 43
biotype 44 HN "Isoleucine" 44
biotype 45 O "Isoleucine" 45
biotype 46 HA "Isoleucine" 46
biotype 47 CB "Isoleucine" 47
biotype 48 HB "Isoleucine" 48
biotype 49 CG1 "Isoleucine" 49
biotype 50 HG1 "Isoleucine" 50
biotype 51 CG2 "Isoleucine" 51
biotype 52 HG2 "Isoleucine" 52
biotype 53 CD "Isoleucine" 53
biotype 54 HD "Isoleucine" 54
biotype 55 N "Serine" 55
biotype 56 CA "Serine" 56
biotype 57 C "Serine" 57
biotype 58 HN "Serine" 58
biotype 59 O "Serine" 59
biotype 60 HA "Serine" 60
biotype 61 CB "Serine" 61
biotype 62 HB "Serine" 62
biotype 63 OG "Serine" 63
biotype 64 HG "Serine" 64
biotype 65 N "Threonine" 65
biotype 66 CA "Threonine" 66
biotype 67 C "Threonine" 67
biotype 68 HN "Threonine" 68
biotype 69 O "Threonine" 69
biotype 70 HA "Threonine" 70
biotype 71 CB "Threonine" 71
biotype 72 HB "Threonine" 72
biotype 73 OG1 "Threonine" 73
biotype 74 HG1 "Threonine" 74
biotype 75 CG2 "Threonine" 75
biotype 76 HG2 "Threonine" 76
biotype 77 N "Cysteine (SH)" 77
biotype 78 CA "Cysteine (SH)" 78
biotype 79 C "Cysteine (SH)" 79
biotype 80 HN "Cysteine (SH)" 80
biotype 81 O "Cysteine (SH)" 81
biotype 82 HA "Cysteine (SH)" 82
biotype 83 CB "Cysteine (SH)" 83
biotype 84 HB "Cysteine (SH)" 84
biotype 85 SG "Cysteine (SH)" 85
biotype 86 HG "Cysteine (SH)" 86
biotype 87 N "Cystine (SS)" 87
biotype 88 CA "Cystine (SS)" 88
biotype 89 C "Cystine (SS)" 89
biotype 90 HN "Cystine (SS)" 90
biotype 91 O "Cystine (SS)" 91
biotype 92 HA "Cystine (SS)" 92
biotype 93 CB "Cystine (SS)" 93
biotype 94 HB "Cystine (SS)" 94
biotype 95 SG "Cystine (SS)" 95
biotype 105 N "Proline" 96
biotype 106 CA "Proline" 97
biotype 107 C "Proline" 98
biotype 108 O "Proline" 99
biotype 109 HA "Proline" 100
biotype 110 CB "Proline" 101
biotype 111 HB "Proline" 102
biotype 112 CG "Proline" 103
biotype 113 HG "Proline" 104
biotype 114 CD "Proline" 105
biotype 115 HD "Proline" 106
biotype 116 N "Phenylalanine" 107
biotype 117 CA "Phenylalanine" 108
biotype 118 C "Phenylalanine" 109
biotype 119 HN "Phenylalanine" 110
biotype 120 O "Phenylalanine" 111
biotype 121 HA "Phenylalanine" 112
biotype 122 CB "Phenylalanine" 113
biotype 123 HB "Phenylalanine" 114
biotype 124 CG "Phenylalanine" 115
biotype 125 CD "Phenylalanine" 116
biotype 126 HD "Phenylalanine" 117
biotype 127 CE "Phenylalanine" 118
biotype 128 HE "Phenylalanine" 119
biotype 129 CZ "Phenylalanine" 120
biotype 130 HZ "Phenylalanine" 121
biotype 131 N "Tyrosine" 122
biotype 132 CA "Tyrosine" 123
biotype 133 C "Tyrosine" 124
biotype 134 HN "Tyrosine" 125
biotype 135 O "Tyrosine" 126
biotype 136 HA "Tyrosine" 127
biotype 137 CB "Tyrosine" 128
biotype 138 HB "Tyrosine" 129
biotype 139 CG "Tyrosine" 130
biotype 140 CD "Tyrosine" 131
biotype 141 HD "Tyrosine" 132
biotype 142 CE "Tyrosine" 133
biotype 143 HE "Tyrosine" 134
biotype 144 CZ "Tyrosine" 135
biotype 145 OH "Tyrosine" 136
biotype 146 HH "Tyrosine" 137
biotype 162 N "Tryptophan" 138
biotype 163 CA "Tryptophan" 139
biotype 164 C "Tryptophan" 140
biotype 165 HN "Tryptophan" 141
biotype 166 O "Tryptophan" 142
biotype 167 HA "Tryptophan" 143
biotype 168 CB "Tryptophan" 144
biotype 169 HB "Tryptophan" 145
biotype 170 CG "Tryptophan" 146
biotype 171 CD1 "Tryptophan" 147
biotype 172 HD1 "Tryptophan" 148
biotype 173 CD2 "Tryptophan" 149
biotype 174 NE1 "Tryptophan" 150
biotype 175 HE1 "Tryptophan" 151
biotype 176 CE2 "Tryptophan" 152
biotype 177 CE3 "Tryptophan" 153
biotype 178 HE3 "Tryptophan" 154
biotype 179 CZ2 "Tryptophan" 155
biotype 180 HZ2 "Tryptophan" 156
biotype 181 CZ3 "Tryptophan" 157
biotype 182 HZ3 "Tryptophan" 158
biotype 183 CH2 "Tryptophan" 159
biotype 184 HH2 "Tryptophan" 160
biotype 185 N "Histidine (+)" 161
biotype 186 CA "Histidine (+)" 162
biotype 187 C "Histidine (+)" 163
biotype 188 HN "Histidine (+)" 164
biotype 189 O "Histidine (+)" 165
biotype 190 HA "Histidine (+)" 166
biotype 191 CB "Histidine (+)" 167
biotype 192 HB "Histidine (+)" 168
biotype 193 CG "Histidine (+)" 169
biotype 194 ND1 "Histidine (+)" 170
biotype 195 HD1 "Histidine (+)" 171
biotype 196 CD2 "Histidine (+)" 172
biotype 197 HD2 "Histidine (+)" 173
biotype 198 CE1 "Histidine (+)" 174
biotype 199 HE1 "Histidine (+)" 175
biotype 200 NE2 "Histidine (+)" 176
biotype 201 HE2 "Histidine (+)" 177
biotype 202 N "Histidine (HD)" 178
biotype 203 CA "Histidine (HD)" 179
biotype 204 C "Histidine (HD)" 180
biotype 205 HN "Histidine (HD)" 181
biotype 206 O "Histidine (HD)" 182
biotype 207 HA "Histidine (HD)" 183
biotype 208 CB "Histidine (HD)" 184
biotype 209 HB "Histidine (HD)" 185
biotype 210 CG "Histidine (HD)" 186
biotype 211 ND1 "Histidine (HD)" 187
biotype 212 HD1 "Histidine (HD)" 188
biotype 213 CD2 "Histidine (HD)" 189
biotype 214 HD2 "Histidine (HD)" 190
biotype 215 CE1 "Histidine (HD)" 191
biotype 216 HE1 "Histidine (HD)" 192
biotype 217 NE2 "Histidine (HD)" 193
biotype 218 N "Histidine (HE)" 194
biotype 219 CA "Histidine (HE)" 195
biotype 220 C "Histidine (HE)" 196
biotype 221 HN "Histidine (HE)" 197
biotype 222 O "Histidine (HE)" 198
biotype 223 HA "Histidine (HE)" 199
biotype 224 CB "Histidine (HE)" 200
biotype 225 HB "Histidine (HE)" 201
biotype 226 CG "Histidine (HE)" 202
biotype 227 ND1 "Histidine (HE)" 203
biotype 228 CD2 "Histidine (HE)" 204
biotype 229 HD2 "Histidine (HE)" 205
biotype 230 CE1 "Histidine (HE)" 206
biotype 231 HE1 "Histidine (HE)" 207
biotype 232 NE2 "Histidine (HE)" 208
biotype 233 HE2 "Histidine (HE)" 209
biotype 234 N "Aspartic Acid" 210
biotype 235 CA "Aspartic Acid" 211
biotype 236 C "Aspartic Acid" 212
biotype 237 HN "Aspartic Acid" 213
biotype 238 O "Aspartic Acid" 214
biotype 239 HA "Aspartic Acid" 215
biotype 240 CB "Aspartic Acid" 216
biotype 241 HB "Aspartic Acid" 217
biotype 242 CG "Aspartic Acid" 218
biotype 243 OD "Aspartic Acid" 219
biotype 244 N "Aspartic Acid (COOH)" 649
biotype 245 CA "Aspartic Acid (COOH)" 650
biotype 246 C "Aspartic Acid (COOH)" 651
biotype 247 HN "Aspartic Acid (COOH)" 652
biotype 248 O "Aspartic Acid (COOH)" 653
biotype 249 HA "Aspartic Acid (COOH)" 654
biotype 250 CB "Aspartic Acid (COOH)" 655
biotype 251 HB "Aspartic Acid (COOH)" 656
biotype 252 CG "Aspartic Acid (COOH)" 657
biotype 253 OD1 "Aspartic Acid (COOH)" 658
biotype 254 OD2 "Aspartic Acid (COOH)" 659
biotype 255 HD2 "Aspartic Acid (COOH)" 660
biotype 256 N "Asparagine" 220
biotype 257 CA "Asparagine" 221
biotype 258 C "Asparagine" 222
biotype 259 HN "Asparagine" 223
biotype 260 O "Asparagine" 224
biotype 261 HA "Asparagine" 225
biotype 262 CB "Asparagine" 226
biotype 263 HB "Asparagine" 227
biotype 264 CG "Asparagine" 228
biotype 265 OD1 "Asparagine" 229
biotype 266 ND2 "Asparagine" 230
biotype 267 HD2 "Asparagine" 231
biotype 268 N "Glutamic Acid" 232
biotype 269 CA "Glutamic Acid" 233
biotype 270 C "Glutamic Acid" 234
biotype 271 HN "Glutamic Acid" 235
biotype 272 O "Glutamic Acid" 236
biotype 273 HA "Glutamic Acid" 237
biotype 274 CB "Glutamic Acid" 238
biotype 275 HB "Glutamic Acid" 239
biotype 276 CG "Glutamic Acid" 240
biotype 277 HG "Glutamic Acid" 241
biotype 278 CD "Glutamic Acid" 242
biotype 279 OE "Glutamic Acid" 243
biotype 280 N "Glutamic Acid (COOH)" 661
biotype 281 CA "Glutamic Acid (COOH)" 662
biotype 282 C "Glutamic Acid (COOH)" 663
biotype 283 HN "Glutamic Acid (COOH)" 664
biotype 284 O "Glutamic Acid (COOH)" 665
biotype 285 HA "Glutamic Acid (COOH)" 666
biotype 286 CB "Glutamic Acid (COOH)" 667
biotype 287 HB "Glutamic Acid (COOH)" 668
biotype 288 CG "Glutamic Acid (COOH)" 669
biotype 289 HG "Glutamic Acid (COOH)" 670
biotype 290 CD "Glutamic Acid (COOH)" 671
biotype 291 OE1 "Glutamic Acid (COOH)" 672
biotype 292 OE2 "Glutamic Acid (COOH)" 673
biotype 293 HE2 "Glutamic Acid (COOH)" 674
biotype 294 N "Glutamine" 244
biotype 295 CA "Glutamine" 245
biotype 296 C "Glutamine" 246
biotype 297 HN "Glutamine" 247
biotype 298 O "Glutamine" 248
biotype 299 HA "Glutamine" 249
biotype 300 CB "Glutamine" 250
biotype 301 HB "Glutamine" 251
biotype 302 CG "Glutamine" 252
biotype 303 HG "Glutamine" 253
biotype 304 CD "Glutamine" 254
biotype 305 OE1 "Glutamine" 255
biotype 306 NE2 "Glutamine" 256
biotype 307 HE2 "Glutamine" 257
biotype 308 N "Methionine" 258
biotype 309 CA "Methionine" 259
biotype 310 C "Methionine" 260
biotype 311 HN "Methionine" 261
biotype 312 O "Methionine" 262
biotype 313 HA "Methionine" 263
biotype 314 CB "Methionine" 264
biotype 315 HB "Methionine" 265
biotype 316 CG "Methionine" 266
biotype 317 HG "Methionine" 267
biotype 318 SD "Methionine" 268
biotype 319 CE "Methionine" 269
biotype 320 HE "Methionine" 270
biotype 321 N "Lysine" 271
biotype 322 CA "Lysine" 272
biotype 323 C "Lysine" 273
biotype 324 HN "Lysine" 274
biotype 325 O "Lysine" 275
biotype 326 HA "Lysine" 276
biotype 327 CB "Lysine" 277
biotype 328 HB "Lysine" 278
biotype 329 CG "Lysine" 279
biotype 330 HG "Lysine" 280
biotype 331 CD "Lysine" 281
biotype 332 HD "Lysine" 282
biotype 333 CE "Lysine" 283
biotype 334 HE "Lysine" 284
biotype 335 NZ "Lysine" 285
biotype 336 HZ "Lysine" 286
biotype 337 N "Lysine (NH2)" 675
biotype 338 CA "Lysine (NH2)" 676
biotype 339 C "Lysine (NH2)" 677
biotype 340 HN "Lysine (NH2)" 678
biotype 341 O "Lysine (NH2)" 679
biotype 342 HA "Lysine (NH2)" 680
biotype 343 CB "Lysine (NH2)" 681
biotype 344 HB "Lysine (NH2)" 682
biotype 345 CG "Lysine (NH2)" 683
biotype 346 HG "Lysine (NH2)" 684
biotype 347 CD "Lysine (NH2)" 685
biotype 348 HD "Lysine (NH2)" 686
biotype 349 CE "Lysine (NH2)" 687
biotype 350 HE "Lysine (NH2)" 688
biotype 351 NZ "Lysine (NH2)" 689
biotype 352 HZ "Lysine (NH2)" 690
biotype 353 N "Arginine" 287
biotype 354 CA "Arginine" 288
biotype 355 C "Arginine" 289
biotype 356 HN "Arginine" 290
biotype 357 O "Arginine" 291
biotype 358 HA "Arginine" 292
biotype 359 CB "Arginine" 293
biotype 360 HB "Arginine" 294
biotype 361 CG "Arginine" 295
biotype 362 HG "Arginine" 296
biotype 363 CD "Arginine" 297
biotype 364 HD "Arginine" 298
biotype 365 NE "Arginine" 299
biotype 366 HE "Arginine" 300
biotype 367 CZ "Arginine" 301
biotype 368 NH "Arginine" 302
biotype 369 HH "Arginine" 303
biotype 370 N "Ornithine" 304
biotype 371 CA "Ornithine" 305
biotype 372 C "Ornithine" 306
biotype 373 HN "Ornithine" 307
biotype 374 O "Ornithine" 308
biotype 375 HA "Ornithine" 309
biotype 376 CB "Ornithine" 310
biotype 377 HB "Ornithine" 311
biotype 378 CG "Ornithine" 312
biotype 379 HG "Ornithine" 313
biotype 380 CD "Ornithine" 314
biotype 381 HD "Ornithine" 315
biotype 382 NE "Ornithine" 316
biotype 383 HE "Ornithine" 317
biotype 384 N "MethylAlanine (AIB)" 318
biotype 385 CA "MethylAlanine (AIB)" 319
biotype 386 C "MethylAlanine (AIB)" 320
biotype 387 HN "MethylAlanine (AIB)" 321
biotype 388 O "MethylAlanine (AIB)" 322
biotype 389 CB "MethylAlanine (AIB)" 323
biotype 390 HB "MethylAlanine (AIB)" 324
biotype 391 N "Pyroglutamic Acid" 325
biotype 392 CA "Pyroglutamic Acid" 326
biotype 393 C "Pyroglutamic Acid" 327
biotype 394 HN "Pyroglutamic Acid" 328
biotype 395 O "Pyroglutamic Acid" 329
biotype 396 HA "Pyroglutamic Acid" 330
biotype 397 CB "Pyroglutamic Acid" 331
biotype 398 HB "Pyroglutamic Acid" 332
biotype 399 CG "Pyroglutamic Acid" 333
biotype 400 HG "Pyroglutamic Acid" 334
biotype 401 CD "Pyroglutamic Acid" 335
biotype 402 OE "Pyroglutamic Acid" 336
biotype 403 N "N-Terminal GLY" 350
biotype 404 CA "N-Terminal GLY" 351
biotype 405 C "N-Terminal GLY" 352
biotype 406 HN "N-Terminal GLY" 353
biotype 407 O "N-Terminal GLY" 354
biotype 408 HA "N-Terminal GLY" 355
biotype 409 N "N-Terminal ALA" 356
biotype 410 CA "N-Terminal ALA" 357
biotype 411 C "N-Terminal ALA" 358
biotype 412 HN "N-Terminal ALA" 359
biotype 413 O "N-Terminal ALA" 360
biotype 414 HA "N-Terminal ALA" 361
biotype 415 N "N-Terminal VAL" 362
biotype 416 CA "N-Terminal VAL" 363
biotype 417 C "N-Terminal VAL" 364
biotype 418 HN "N-Terminal VAL" 365
biotype 419 O "N-Terminal VAL" 366
biotype 420 HA "N-Terminal VAL" 367
biotype 421 N "N-Terminal LEU" 368
biotype 422 CA "N-Terminal LEU" 369
biotype 423 C "N-Terminal LEU" 370
biotype 424 HN "N-Terminal LEU" 371
biotype 425 O "N-Terminal LEU" 372
biotype 426 HA "N-Terminal LEU" 373
biotype 427 N "N-Terminal ILE" 374
biotype 428 CA "N-Terminal ILE" 375
biotype 429 C "N-Terminal ILE" 376
biotype 430 HN "N-Terminal ILE" 377
biotype 431 O "N-Terminal ILE" 378
biotype 432 HA "N-Terminal ILE" 379
biotype 433 N "N-Terminal SER" 380
biotype 434 CA "N-Terminal SER" 381
biotype 435 C "N-Terminal SER" 382
biotype 436 HN "N-Terminal SER" 383
biotype 437 O "N-Terminal SER" 384
biotype 438 HA "N-Terminal SER" 385
biotype 439 N "N-Terminal THR" 386
biotype 440 CA "N-Terminal THR" 387
biotype 441 C "N-Terminal THR" 388
biotype 442 HN "N-Terminal THR" 389
biotype 443 O "N-Terminal THR" 390
biotype 444 HA "N-Terminal THR" 391
biotype 445 N "N-Terminal CYS (SH)" 392
biotype 446 CA "N-Terminal CYS (SH)" 393
biotype 447 C "N-Terminal CYS (SH)" 394
biotype 448 HN "N-Terminal CYS (SH)" 395
biotype 449 O "N-Terminal CYS (SH)" 396
biotype 450 HA "N-Terminal CYS (SH)" 397
biotype 451 N "N-Terminal CYX (SS)" 398
biotype 452 CA "N-Terminal CYX (SS)" 399
biotype 453 C "N-Terminal CYX (SS)" 400
biotype 454 HN "N-Terminal CYX (SS)" 401
biotype 455 O "N-Terminal CYX (SS)" 402
biotype 456 HA "N-Terminal CYX (SS)" 403
biotype 463 N "N-Terminal PRO" 404
biotype 464 CA "N-Terminal PRO" 405
biotype 465 C "N-Terminal PRO" 406
biotype 466 HN "N-Terminal PRO" 407
biotype 467 O "N-Terminal PRO" 408
biotype 468 HA "N-Terminal PRO" 409
biotype 469 CD "N-Terminal PRO" 410
biotype 470 HD "N-Terminal PRO" 411
biotype 471 N "N-Terminal PHE" 412
biotype 472 CA "N-Terminal PHE" 413
biotype 473 C "N-Terminal PHE" 414
biotype 474 HN "N-Terminal PHE" 415
biotype 475 O "N-Terminal PHE" 416
biotype 476 HA "N-Terminal PHE" 417
biotype 477 N "N-Terminal TYR" 418
biotype 478 CA "N-Terminal TYR" 419
biotype 479 C "N-Terminal TYR" 420
biotype 480 HN "N-Terminal TYR" 421
biotype 481 O "N-Terminal TYR" 422
biotype 482 HA "N-Terminal TYR" 423
biotype 489 N "N-Terminal TRP" 424
biotype 490 CA "N-Terminal TRP" 425
biotype 491 C "N-Terminal TRP" 426
biotype 492 HN "N-Terminal TRP" 427
biotype 493 O "N-Terminal TRP" 428
biotype 494 HA "N-Terminal TRP" 429
biotype 495 N "N-Terminal HIS (+)" 430
biotype 496 CA "N-Terminal HIS (+)" 431
biotype 497 C "N-Terminal HIS (+)" 432
biotype 498 HN "N-Terminal HIS (+)" 433
biotype 499 O "N-Terminal HIS (+)" 434
biotype 500 HA "N-Terminal HIS (+)" 435
biotype 501 N "N-Terminal HIS (HD)" 436
biotype 502 CA "N-Terminal HIS (HD)" 437
biotype 503 C "N-Terminal HIS (HD)" 438
biotype 504 HN "N-Terminal HIS (HD)" 439
biotype 505 O "N-Terminal HIS (HD)" 440
biotype 506 HA "N-Terminal HIS (HD)" 441
biotype 507 N "N-Terminal HIS (HE)" 442
biotype 508 CA "N-Terminal HIS (HE)" 443
biotype 509 C "N-Terminal HIS (HE)" 444
biotype 510 HN "N-Terminal HIS (HE)" 445
biotype 511 O "N-Terminal HIS (HE)" 446
biotype 512 HA "N-Terminal HIS (HE)" 447
biotype 513 N "N-Terminal ASP" 448
biotype 514 CA "N-Terminal ASP" 449
biotype 515 C "N-Terminal ASP" 450
biotype 516 HN "N-Terminal ASP" 451
biotype 517 O "N-Terminal ASP" 452
biotype 518 HA "N-Terminal ASP" 453
biotype 525 N "N-Terminal ASN" 454
biotype 526 CA "N-Terminal ASN" 455
biotype 527 C "N-Terminal ASN" 456
biotype 528 HN "N-Terminal ASN" 457
biotype 529 O "N-Terminal ASN" 458
biotype 530 HA "N-Terminal ASN" 459
biotype 531 N "N-Terminal GLU" 460
biotype 532 CA "N-Terminal GLU" 461
biotype 533 C "N-Terminal GLU" 462
biotype 534 HN "N-Terminal GLU" 463
biotype 535 O "N-Terminal GLU" 464
biotype 536 HA "N-Terminal GLU" 465
biotype 543 N "N-Terminal GLN" 466
biotype 544 CA "N-Terminal GLN" 467
biotype 545 C "N-Terminal GLN" 468
biotype 546 HN "N-Terminal GLN" 469
biotype 547 O "N-Terminal GLN" 470
biotype 548 HA "N-Terminal GLN" 471
biotype 549 N "N-Terminal MET" 472
biotype 550 CA "N-Terminal MET" 473
biotype 551 C "N-Terminal MET" 474
biotype 552 HN "N-Terminal MET" 475
biotype 553 O "N-Terminal MET" 476
biotype 554 HA "N-Terminal MET" 477
biotype 555 N "N-Terminal LYS" 478
biotype 556 CA "N-Terminal LYS" 479
biotype 557 C "N-Terminal LYS" 480
biotype 558 HN "N-Terminal LYS" 481
biotype 559 O "N-Terminal LYS" 482
biotype 560 HA "N-Terminal LYS" 483
biotype 567 N "N-Terminal ARG" 484
biotype 568 CA "N-Terminal ARG" 485
biotype 569 C "N-Terminal ARG" 486
biotype 570 HN "N-Terminal ARG" 487
biotype 571 O "N-Terminal ARG" 488
biotype 572 HA "N-Terminal ARG" 489
biotype 573 N "N-Terminal ORN" 490
biotype 574 CA "N-Terminal ORN" 491
biotype 575 C "N-Terminal ORN" 492
biotype 576 HN "N-Terminal ORN" 493
biotype 577 O "N-Terminal ORN" 494
biotype 578 HA "N-Terminal ORN" 495
biotype 579 N "N-Terminal AIB" 496
biotype 580 CA "N-Terminal AIB" 497
biotype 581 C "N-Terminal AIB" 498
biotype 582 HN "N-Terminal AIB" 499
biotype 583 O "N-Terminal AIB" 500
biotype 584 N "C-Terminal GLY" 501
biotype 585 CA "C-Terminal GLY" 502
biotype 586 C "C-Terminal GLY" 503
biotype 587 HN "C-Terminal GLY" 504
biotype 588 OXT "C-Terminal GLY" 505
biotype 589 HA "C-Terminal GLY" 506
biotype 590 N "C-Terminal ALA" 507
biotype 591 CA "C-Terminal ALA" 508
biotype 592 C "C-Terminal ALA" 509
biotype 593 HN "C-Terminal ALA" 510
biotype 594 OXT "C-Terminal ALA" 511
biotype 595 HA "C-Terminal ALA" 512
biotype 596 N "C-Terminal VAL" 513
biotype 597 CA "C-Terminal VAL" 514
biotype 598 C "C-Terminal VAL" 515
biotype 599 HN "C-Terminal VAL" 516
biotype 600 OXT "C-Terminal VAL" 517
biotype 601 HA "C-Terminal VAL" 518
biotype 602 N "C-Terminal LEU" 519
biotype 603 CA "C-Terminal LEU" 520
biotype 604 C "C-Terminal LEU" 521
biotype 605 HN "C-Terminal LEU" 522
biotype 606 OXT "C-Terminal LEU" 523
biotype 607 HA "C-Terminal LEU" 524
biotype 608 N "C-Terminal ILE" 525
biotype 609 CA "C-Terminal ILE" 526
biotype 610 C "C-Terminal ILE" 527
biotype 611 HN "C-Terminal ILE" 528
biotype 612 OXT "C-Terminal ILE" 529
biotype 613 HA "C-Terminal ILE" 530
biotype 614 N "C-Terminal SER" 531
biotype 615 CA "C-Terminal SER" 532
biotype 616 C "C-Terminal SER" 533
biotype 617 HN "C-Terminal SER" 534
biotype 618 OXT "C-Terminal SER" 535
biotype 619 HA "C-Terminal SER" 536
biotype 620 N "C-Terminal THR" 537
biotype 621 CA "C-Terminal THR" 538
biotype 622 C "C-Terminal THR" 539
biotype 623 HN "C-Terminal THR" 540
biotype 624 OXT "C-Terminal THR" 541
biotype 625 HA "C-Terminal THR" 542
biotype 626 N "C-Terminal CYS (SH)" 543
biotype 627 CA "C-Terminal CYS (SH)" 544
biotype 628 C "C-Terminal CYS (SH)" 545
biotype 629 HN "C-Terminal CYS (SH)" 546
biotype 630 OXT "C-Terminal CYS (SH)" 547
biotype 631 HA "C-Terminal CYS (SH)" 548
biotype 632 N "C-Terminal CYX (SS)" 549
biotype 633 CA "C-Terminal CYX (SS)" 550
biotype 634 C "C-Terminal CYX (SS)" 551
biotype 635 HN "C-Terminal CYX (SS)" 552
biotype 636 OXT "C-Terminal CYX (SS)" 553
biotype 637 HA "C-Terminal CYX (SS)" 554
biotype 644 N "C-Terminal PRO" 555
biotype 645 CA "C-Terminal PRO" 556
biotype 646 C "C-Terminal PRO" 557
biotype 647 OXT "C-Terminal PRO" 558
biotype 648 HA "C-Terminal PRO" 559
biotype 649 N "C-Terminal PHE" 560
biotype 650 CA "C-Terminal PHE" 561
biotype 651 C "C-Terminal PHE" 562
biotype 652 HN "C-Terminal PHE" 563
biotype 653 OXT "C-Terminal PHE" 564
biotype 654 HA "C-Terminal PHE" 565
biotype 655 N "C-Terminal TYR" 566
biotype 656 CA "C-Terminal TYR" 567
biotype 657 C "C-Terminal TYR" 568
biotype 658 HN "C-Terminal TYR" 569
biotype 659 OXT "C-Terminal TYR" 570
biotype 660 HA "C-Terminal TYR" 571
biotype 667 N "C-Terminal TRP" 572
biotype 668 CA "C-Terminal TRP" 573
biotype 669 C "C-Terminal TRP" 574
biotype 670 HN "C-Terminal TRP" 575
biotype 671 OXT "C-Terminal TRP" 576
biotype 672 HA "C-Terminal TRP" 577
biotype 673 N "C-Terminal HIS (+)" 578
biotype 674 CA "C-Terminal HIS (+)" 579
biotype 675 C "C-Terminal HIS (+)" 580
biotype 676 HN "C-Terminal HIS (+)" 581
biotype 677 OXT "C-Terminal HIS (+)" 582
biotype 678 HA "C-Terminal HIS (+)" 583
biotype 679 N "C-Terminal HIS (HD)" 584
biotype 680 CA "C-Terminal HIS (HD)" 585
biotype 681 C "C-Terminal HIS (HD)" 586
biotype 682 HN "C-Terminal HIS (HD)" 587
biotype 683 OXT "C-Terminal HIS (HD)" 588
biotype 684 HA "C-Terminal HIS (HD)" 589
biotype 685 N "C-Terminal HIS (HE)" 590
biotype 686 CA "C-Terminal HIS (HE)" 591
biotype 687 C "C-Terminal HIS (HE)" 592
biotype 688 HN "C-Terminal HIS (HE)" 593
biotype 689 OXT "C-Terminal HIS (HE)" 594
biotype 690 HA "C-Terminal HIS (HE)" 595
biotype 691 N "C-Terminal ASP" 596
biotype 692 CA "C-Terminal ASP" 597
biotype 693 C "C-Terminal ASP" 598
biotype 694 HN "C-Terminal ASP" 599
biotype 695 OXT "C-Terminal ASP" 600
biotype 696 HA "C-Terminal ASP" 601
biotype 703 N "C-Terminal ASN" 602
biotype 704 CA "C-Terminal ASN" 603
biotype 705 C "C-Terminal ASN" 604
biotype 706 HN "C-Terminal ASN" 605
biotype 707 OXT "C-Terminal ASN" 606
biotype 708 HA "C-Terminal ASN" 607
biotype 709 N "C-Terminal GLU" 608
biotype 710 CA "C-Terminal GLU" 609
biotype 711 C "C-Terminal GLU" 610
biotype 712 HN "C-Terminal GLU" 611
biotype 713 OXT "C-Terminal GLU" 612
biotype 714 HA "C-Terminal GLU" 613
biotype 721 N "C-Terminal GLN" 614
biotype 722 CA "C-Terminal GLN" 615
biotype 723 C "C-Terminal GLN" 616
biotype 724 HN "C-Terminal GLN" 617
biotype 725 OXT "C-Terminal GLN" 618
biotype 726 HA "C-Terminal GLN" 619
biotype 727 N "C-Terminal MET" 620
biotype 728 CA "C-Terminal MET" 621
biotype 729 C "C-Terminal MET" 622
biotype 730 HN "C-Terminal MET" 623
biotype 731 OXT "C-Terminal MET" 624
biotype 732 HA "C-Terminal MET" 625
biotype 733 N "C-Terminal LYS" 626
biotype 734 CA "C-Terminal LYS" 627
biotype 735 C "C-Terminal LYS" 628
biotype 736 HN "C-Terminal LYS" 629
biotype 737 OXT "C-Terminal LYS" 630
biotype 738 HA "C-Terminal LYS" 631
biotype 745 N "C-Terminal ARG" 632
biotype 746 CA "C-Terminal ARG" 633
biotype 747 C "C-Terminal ARG" 634
biotype 748 HN "C-Terminal ARG" 635
biotype 749 OXT "C-Terminal ARG" 636
biotype 750 HA "C-Terminal ARG" 637
biotype 751 N "C-Terminal ORN" 638
biotype 752 CA "C-Terminal ORN" 639
biotype 753 C "C-Terminal ORN" 640
biotype 754 HN "C-Terminal ORN" 641
biotype 755 OXT "C-Terminal ORN" 642
biotype 756 HA "C-Terminal ORN" 643
biotype 757 N "C-Terminal AIB" 644
biotype 758 CA "C-Terminal AIB" 645
biotype 759 C "C-Terminal AIB" 646
biotype 760 HN "C-Terminal AIB" 647
biotype 761 OXT "C-Terminal AIB" 648
biotype 764 C "Formyl N-Terminus" 337
biotype 765 H "Formyl N-Terminus" 338
biotype 766 O "Formyl N-Terminus" 339
biotype 767 CH3 "Acetyl N-Terminus" 340
biotype 768 H "Acetyl N-Terminus" 341
biotype 769 C "Acetyl N-Terminus" 342
biotype 770 O "Acetyl N-Terminus" 343
biotype 775 N "Amide C-Terminus" 344
biotype 776 HN "Amide C-Terminus" 345
biotype 777 N "N-MeAmide C-Terminus" 346
biotype 778 HN "N-MeAmide C-Terminus" 347
biotype 779 CH3 "N-MeAmide C-Terminus" 348
biotype 780 H "N-MeAmide C-Terminus" 349
biotype 1001 O5* "Adenosine" 1001
biotype 1002 C5* "Adenosine" 1002
biotype 1003 H5* "Adenosine" 1003
biotype 1004 H5* "Adenosine" 1004
biotype 1005 C4* "Adenosine" 1005
biotype 1006 H4* "Adenosine" 1006
biotype 1007 O4* "Adenosine" 1007
biotype 1008 C1* "Adenosine" 1008
biotype 1009 H1* "Adenosine" 1009
biotype 1010 C3* "Adenosine" 1010
biotype 1011 H3* "Adenosine" 1011
biotype 1012 C2* "Adenosine" 1012
biotype 1013 H2* "Adenosine" 1013
biotype 1014 O2* "Adenosine" 1014
biotype 1015 HO* "Adenosine" 1015
biotype 1016 O3* "Adenosine" 1016
biotype 1017 N9 "Adenosine" 1017
biotype 1018 C4 "Adenosine" 1018
biotype 1019 C5 "Adenosine" 1019
biotype 1020 N7 "Adenosine" 1020
biotype 1021 C8 "Adenosine" 1021
biotype 1022 N3 "Adenosine" 1022
biotype 1023 C2 "Adenosine" 1023
biotype 1024 N1 "Adenosine" 1024
biotype 1025 C6 "Adenosine" 1025
biotype 1026 H2 "Adenosine" 1026
biotype 1027 N6 "Adenosine" 1027
biotype 1028 H61 "Adenosine" 1028
biotype 1029 H62 "Adenosine" 1029
biotype 1030 H8 "Adenosine" 1030
biotype 1031 O5* "Guanosine" 1031
biotype 1032 C5* "Guanosine" 1032
biotype 1033 H5* "Guanosine" 1033
biotype 1034 H5* "Guanosine" 1034
biotype 1035 C4* "Guanosine" 1035
biotype 1036 H4* "Guanosine" 1036
biotype 1037 O4* "Guanosine" 1037
biotype 1038 C1* "Guanosine" 1038
biotype 1039 H1* "Guanosine" 1039
biotype 1040 C3* "Guanosine" 1040
biotype 1041 H3* "Guanosine" 1041
biotype 1042 C2* "Guanosine" 1042
biotype 1043 H2* "Guanosine" 1043
biotype 1044 O2* "Guanosine" 1044
biotype 1045 HO* "Guanosine" 1045
biotype 1046 O3* "Guanosine" 1046
biotype 1047 N9 "Guanosine" 1047
biotype 1048 C4 "Guanosine" 1048
biotype 1049 C5 "Guanosine" 1049
biotype 1050 N7 "Guanosine" 1050
biotype 1051 C8 "Guanosine" 1051
biotype 1052 N3 "Guanosine" 1052
biotype 1053 C2 "Guanosine" 1053
biotype 1054 N1 "Guanosine" 1054
biotype 1055 C6 "Guanosine" 1055
biotype 1056 H1 "Guanosine" 1056
biotype 1057 N2 "Guanosine" 1057
biotype 1058 H21 "Guanosine" 1058
biotype 1059 H22 "Guanosine" 1059
biotype 1060 O6 "Guanosine" 1060
biotype 1061 H8 "Guanosine" 1061
biotype 1062 O5* "Cytidine" 1062
biotype 1063 C5* "Cytidine" 1063
biotype 1064 H5* "Cytidine" 1064
biotype 1065 H5* "Cytidine" 1065
biotype 1066 C4* "Cytidine" 1066
biotype 1067 H4* "Cytidine" 1067
biotype 1068 O4* "Cytidine" 1068
biotype 1069 C1* "Cytidine" 1069
biotype 1070 H1* "Cytidine" 1070
biotype 1071 C3* "Cytidine" 1071
biotype 1072 H3* "Cytidine" 1072
biotype 1073 C2* "Cytidine" 1073
biotype 1074 H2* "Cytidine" 1074
biotype 1075 O2* "Cytidine" 1075
biotype 1076 HO* "Cytidine" 1076
biotype 1077 O3* "Cytidine" 1077
biotype 1078 N1 "Cytidine" 1078
biotype 1079 C2 "Cytidine" 1079
biotype 1080 N3 "Cytidine" 1080
biotype 1081 C4 "Cytidine" 1081
biotype 1082 C5 "Cytidine" 1082
biotype 1083 C6 "Cytidine" 1083
biotype 1084 O2 "Cytidine" 1084
biotype 1085 N4 "Cytidine" 1085
biotype 1086 H41 "Cytidine" 1086
biotype 1087 H42 "Cytidine" 1087
biotype 1088 H5 "Cytidine" 1088
biotype 1089 H6 "Cytidine" 1089
biotype 1090 O5* "Uridine" 1090
biotype 1091 C5* "Uridine" 1091
biotype 1092 H5* "Uridine" 1092
biotype 1093 H5* "Uridine" 1093
biotype 1094 C4* "Uridine" 1094
biotype 1095 H4* "Uridine" 1095
biotype 1096 O4* "Uridine" 1096
biotype 1097 C1* "Uridine" 1097
biotype 1098 H1* "Uridine" 1098
biotype 1099 C3* "Uridine" 1099
biotype 1100 H3* "Uridine" 1100
biotype 1101 C2* "Uridine" 1101
biotype 1102 H2* "Uridine" 1102
biotype 1103 O2* "Uridine" 1103
biotype 1104 HO* "Uridine" 1104
biotype 1105 O3* "Uridine" 1105
biotype 1106 N1 "Uridine" 1106
biotype 1107 C2 "Uridine" 1107
biotype 1108 N3 "Uridine" 1108
biotype 1109 C4 "Uridine" 1109
biotype 1110 C5 "Uridine" 1110
biotype 1111 C6 "Uridine" 1111
biotype 1112 O2 "Uridine" 1112
biotype 1113 H3 "Uridine" 1113
biotype 1114 O4 "Uridine" 1114
biotype 1115 H5 "Uridine" 1115
biotype 1116 H6 "Uridine" 1116
biotype 1117 O5* "Deoxyadenosine" 1117
biotype 1118 C5* "Deoxyadenosine" 1118
biotype 1119 H5* "Deoxyadenosine" 1119
biotype 1120 H5* "Deoxyadenosine" 1120
biotype 1121 C4* "Deoxyadenosine" 1121
biotype 1122 H4* "Deoxyadenosine" 1122
biotype 1123 O4* "Deoxyadenosine" 1123
biotype 1124 C1* "Deoxyadenosine" 1124
biotype 1125 H1* "Deoxyadenosine" 1125
biotype 1126 C3* "Deoxyadenosine" 1126
biotype 1127 H3* "Deoxyadenosine" 1127
biotype 1128 C2* "Deoxyadenosine" 1128
biotype 1129 H2* "Deoxyadenosine" 1129
biotype 1130 H2* "Deoxyadenosine" 1130
biotype 1131 O3* "Deoxyadenosine" 1131
biotype 1132 N9 "Deoxyadenosine" 1132
biotype 1133 C4 "Deoxyadenosine" 1133
biotype 1134 C5 "Deoxyadenosine" 1134
biotype 1135 N7 "Deoxyadenosine" 1135
biotype 1136 C8 "Deoxyadenosine" 1136
biotype 1137 N3 "Deoxyadenosine" 1137
biotype 1138 C2 "Deoxyadenosine" 1138
biotype 1139 N1 "Deoxyadenosine" 1139
biotype 1140 C6 "Deoxyadenosine" 1140
biotype 1141 H2 "Deoxyadenosine" 1141
biotype 1142 N6 "Deoxyadenosine" 1142
biotype 1143 H61 "Deoxyadenosine" 1143
biotype 1144 H62 "Deoxyadenosine" 1144
biotype 1145 H8 "Deoxyadenosine" 1145
biotype 1146 O5* "Deoxyguanosine" 1146
biotype 1147 C5* "Deoxyguanosine" 1147
biotype 1148 H5* "Deoxyguanosine" 1148
biotype 1149 H5* "Deoxyguanosine" 1149
biotype 1150 C4* "Deoxyguanosine" 1150
biotype 1151 H4* "Deoxyguanosine" 1151
biotype 1152 O4* "Deoxyguanosine" 1152
biotype 1153 C1* "Deoxyguanosine" 1153
biotype 1154 H1* "Deoxyguanosine" 1154
biotype 1155 C3* "Deoxyguanosine" 1155
biotype 1156 H3* "Deoxyguanosine" 1156
biotype 1157 C2* "Deoxyguanosine" 1157
biotype 1158 H2* "Deoxyguanosine" 1158
biotype 1159 H2* "Deoxyguanosine" 1159
biotype 1160 O3* "Deoxyguanosine" 1160
biotype 1161 N9 "Deoxyguanosine" 1161
biotype 1162 C4 "Deoxyguanosine" 1162
biotype 1163 C5 "Deoxyguanosine" 1163
biotype 1164 N7 "Deoxyguanosine" 1164
biotype 1165 C8 "Deoxyguanosine" 1165
biotype 1166 N3 "Deoxyguanosine" 1166
biotype 1167 C2 "Deoxyguanosine" 1167
biotype 1168 N1 "Deoxyguanosine" 1168
biotype 1169 C6 "Deoxyguanosine" 1169
biotype 1170 H1 "Deoxyguanosine" 1170
biotype 1171 N2 "Deoxyguanosine" 1171
biotype 1172 H21 "Deoxyguanosine" 1172
biotype 1173 H22 "Deoxyguanosine" 1173
biotype 1174 O6 "Deoxyguanosine" 1174
biotype 1175 H8 "Deoxyguanosine" 1175
biotype 1176 O5* "Deoxycytidine" 1176
biotype 1177 C5* "Deoxycytidine" 1177
biotype 1178 H5* "Deoxycytidine" 1178
biotype 1179 H5* "Deoxycytidine" 1179
biotype 1180 C4* "Deoxycytidine" 1180
biotype 1181 H4* "Deoxycytidine" 1181
biotype 1182 O4* "Deoxycytidine" 1182
biotype 1183 C1* "Deoxycytidine" 1183
biotype 1184 H1* "Deoxycytidine" 1184
biotype 1185 C3* "Deoxycytidine" 1185
biotype 1186 H3* "Deoxycytidine" 1186
biotype 1187 C2* "Deoxycytidine" 1187
biotype 1188 H2* "Deoxycytidine" 1188
biotype 1189 H2* "Deoxycytidine" 1189
biotype 1190 O3* "Deoxycytidine" 1190
biotype 1191 N1 "Deoxycytidine" 1191
biotype 1192 C2 "Deoxycytidine" 1192
biotype 1193 N3 "Deoxycytidine" 1193
biotype 1194 C4 "Deoxycytidine" 1194
biotype 1195 C5 "Deoxycytidine" 1195
biotype 1196 C6 "Deoxycytidine" 1196
biotype 1197 O2 "Deoxycytidine" 1197
biotype 1198 N4 "Deoxycytidine" 1198
biotype 1199 H41 "Deoxycytidine" 1199
biotype 1200 H42 "Deoxycytidine" 1200
biotype 1201 H5 "Deoxycytidine" 1201
biotype 1202 H6 "Deoxycytidine" 1202
biotype 1203 O5* "Deoxythymidine" 1203
biotype 1204 C5* "Deoxythymidine" 1204
biotype 1205 H5* "Deoxythymidine" 1205
biotype 1206 H5* "Deoxythymidine" 1206
biotype 1207 C4* "Deoxythymidine" 1207
biotype 1208 H4* "Deoxythymidine" 1208
biotype 1209 O4* "Deoxythymidine" 1209
biotype 1210 C1* "Deoxythymidine" 1210
biotype 1211 H1* "Deoxythymidine" 1211
biotype 1212 C3* "Deoxythymidine" 1212
biotype 1213 H3* "Deoxythymidine" 1213
biotype 1214 C2* "Deoxythymidine" 1214
biotype 1215 H2* "Deoxythymidine" 1215
biotype 1216 H2* "Deoxythymidine" 1216
biotype 1217 O3* "Deoxythymidine" 1217
biotype 1218 N1 "Deoxythymidine" 1218
biotype 1219 C2 "Deoxythymidine" 1219
biotype 1220 N3 "Deoxythymidine" 1220
biotype 1221 C4 "Deoxythymidine" 1221
biotype 1222 C5 "Deoxythymidine" 1222
biotype 1223 C6 "Deoxythymidine" 1223
biotype 1224 O2 "Deoxythymidine" 1224
biotype 1225 H3 "Deoxythymidine" 1225
biotype 1226 O4 "Deoxythymidine" 1226
biotype 1227 C7 "Deoxythymidine" 1227
biotype 1228 H7 "Deoxythymidine" 1228
biotype 1229 H6 "Deoxythymidine" 1229
biotype 1230 P "Phosphodiester RNA" 1230
biotype 1231 OP "Phosphodiester RNA" 1231
biotype 1232 O5* "5'-Hydroxyl RNA" 1232
biotype 1233 H5T "5'-Hydroxyl RNA" 1233
biotype 1234 O5* "5'-Phosphate OS RNA" 1234
biotype 1235 P "5'-Phosphate P RNA" 1235
biotype 1236 OP "5'-Phosphate OP RNA" 1236
biotype 1237 O3* "3'-Hydroxyl RNA" 1237
biotype 1238 H3T "3'-Hydroxyl RNA" 1238
biotype 1239 O3* "3'-Phosphate OS RNA" 1239
biotype 1240 P "3'-Phosphate P RNA" 1240
biotype 1241 OP "3'-Phosphate OP RNA" 1241
biotype 1242 P "Phosphodiester DNA" 1242
biotype 1243 OP "Phosphodiester DNA" 1243
biotype 1244 O5* "5'-Hydroxyl DNA" 1244
biotype 1245 H5T "5'-Hydroxyl DNA" 1245
biotype 1246 O5* "5'-Phosphate OS DNA" 1246
biotype 1247 P "5'-Phosphate P DNA" 1247
biotype 1248 OP "5'-Phosphate OP DNA" 1248
biotype 1249 O3* "3'-Hydroxyl DNA" 1249
biotype 1250 H3T "3'-Hydroxyl DNA" 1250
biotype 1251 O3* "3'-Phosphate OS DNA" 1251
biotype 1252 P "3'-Phosphate P DNA" 1252
biotype 1253 OP "3'-Phosphate OP DNA" 1253
biotype 2001 O "Water" 2001
biotype 2002 H "Water" 2002
biotype 2003 NA "Sodium Ion" 2004
biotype 2004 K "Potassium Ion" 2005
biotype 2005 MG "Magnesium Ion" 2008
biotype 2006 CA "Calcium Ion" 2009
biotype 2015 CL "Chloride Ion" 2015In the output file, I simply get:
--- Start Module: seward at Tue Sep 26 23:10:30 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 100 GB of memory, 1 thread?
pid: 10796
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Tue Sep 26 23:10:31 2023 /rc=-1 ---
*** files: xmldump
.########################.
.# Non-zero return code #.
.########################.
Aborting...
Timing: Wall=1.87 User=1.34 System=0.45while the .err file reports:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
seward.exe 00000000008B5DEA Unknown Unknown Unknown
libpthread-2.17.s 00002B8F11BFB5F0 Unknown Unknown Unknown
seward.exe 000000000048F6E8 flip_flop_ 23 flip_flop.f
seward.exe 000000000049296D getinf_IP_getinf_ 142 getinf.f
seward.exe 00000000004904BB getinf_ 42 getinf.f
seward.exe 0000000000407FBC seward_ 152 seward.f
seward.exe 0000000000407E50 MAIN__ 23 main.f
seward.exe 0000000000407DE2 Unknown Unknown Unknown
libc-2.17.so 00002B8F18EF0505 __libc_start_main Unknown Unknown
seward.exe 0000000000407CE9 Unknown Unknown UnknownOffline
#2 2023-09-27 08:04:34
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SEWARD crashes without error printout
It works for me:
--- Start Module: seward at Wed Sep 27 08:51:18 2023 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread
pid: 1076862
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
RdCtl: keyword DOAN is obsolete and is ignored!
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around (******* ******* ******* )
Velocity quadrupole around (******* ******* ******* )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 1705.76164513 au
Basis set specifications :
Symmetry species a
Basis functions 340
Input file to MOLDEN was generated!
--- Stop Module: seward at Wed Sep 27 08:51:36 2023 /rc=_RC_ALL_IS_WELL_ ---
*** files: tinker.GssOrb tinker.guessorb.h5 tinker.guessorb.molden xmldump
saved to directory /home/ignacio/test/forum/tinker/Save
--- Module seward spent 17 seconds ---
.##################.
.# Happy landing! #.
.##################.
Timing: Wall=19.24 User=16.06 System=1.07It might have something to do with your compilation (though I don't know what). You could try recompiling after activating the BOUNDS CMake option, it might give more information of where it fails. Also, 100GB looks like overkill for this calculation, does it also fail with 2GB?
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#3 2023-10-03 12:58:17
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
Re: SEWARD crashes without error printout
Try compiling molcas with debug flags - in ccmake that would be the RelWithDebug option instead of Release.
With that, it is possible to trace the failure down to a particular subroutine. Tedious, but that's something.
Also, worth checking if your system does not overflow some limits (too many atoms or whatever) - if so, the code can be tweaked and recompiled.
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#4 2023-10-07 12:31:41
- rdjiij
- Member
- Registered: 2023-03-15
- Posts: 13
Re: SEWARD crashes without error printout
Dear Andrew and Ignacio,
yes, I have the feeling that it could be some hard-coded limits that is giving me headache.
Using the gdb debugger I tracked down the specific line where the program crashes at line 24 of a module
inside src/integral util called flip_flop.f. Do you have anything in mind?
GNU gdb (GDB) Red Hat Enterprise Linux 7.6.1-115.el7
Copyright (C) 2013 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law. Type "show copying"
and "show warranty" for details.
This GDB was configured as "x86_64-redhat-linux-gnu".
For bug reporting instructions, please see:
<http://www.gnu.org/software/gdb/bugs/>...
Reading symbols from /home/rdjiij/PROGRAMS/OpenMolcas_23/bin/seward.exe...done.
(gdb) run
Starting program: /home/rdjiij/PROGRAMS/OpenMolcas_23/bin/seward.exe
[Thread debugging using libthread_db enabled]
Using host libthread_db library "/lib64/libthread_db.so.1".
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used, running in SERIAL mode
available to each process: 2.0 GB of memory, 1 thread
pid: 21226
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Program received signal SIGSEGV, Segmentation fault.
0x000000000051a6eb in flip_flop (primitive=.FALSE.) at /home/rdjiij/PROGRAMS/build_OpenMolcas_23/OpenMolcas/src/integral_util/flip_flop.f:24
24 If (Shells(iCnttp)%Aux .and.
Missing separate debuginfos, use: debuginfo-install glibc-2.17-292.el7.x86_64 libgcc-4.8.5-39.el7.x86_64 libibverbs-22.1-3.el7.x86_64 libnl3-3.2.28-4.el7.x86_64
(gdb)Offline
#5 2023-10-09 09:00:15
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SEWARD crashes without error printout
It doesn't crash for me, but there's something wrong, because nCnttp is 259, but the size of Shells is only 239, so it looks like there is some out-of-bounds access.
Try replacing "Shells(iCnttp)%Aux" with "dbsc(iCnttp)%Aux", please
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#6 2023-10-15 21:04:44
- rdjiij
- Member
- Registered: 2023-03-15
- Posts: 13
Re: SEWARD crashes without error printout
Dear Ignacio,
apparently this substitution solves the problem. Thank you very much. Can I ask you what is it about?
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#7 2023-10-19 08:09:53
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: SEWARD crashes without error printout
Well, dbsc = distinct basis set centers. The code is iterating through all dbscs and checking for each one if it's a dummy auxiliary center, but for that it should use the info in the "dbsc" array, not in the "Shells" array. As for what the subroutine is doing or why it's needed, I can't offer more than what the code comments already say.
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