Mercurial > repos > bgruening > xchem_transfs_scoring

comparison test-data/ligands.sdf @ 0:de29b4f35536 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit d9a9e2f0e12fe9d2c37f632d99f2164df577b4af"
author bgruening
date Fri, 27 Mar 2020 09:18:53 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:de29b4f35536
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740 > <SCORE.SYSTEM.CONST>
741 0
742
743 > <SCORE.SYSTEM.DIHEDRAL>
744 0
745
746 > <SCORE.SYSTEM.norm>
747 0
748
749 > <SCORE.heavy>
750 19
751
752 > <SCORE.norm>
753 -0.335134
754
755 $$$$
756 MolPort-002-851-943
757 rDOCK(R) 3D
758 libRbt.so/2013.1/901 2013/11/27
759 19 20 0 0 0 0 0 0 0 0999 V2000
760 29.1137 -45.1415 72.4988 C 0 0 0 0 0 0
761 30.6070 -44.8812 72.6496 C 0 0 0 0 0 0
762 31.1496 -45.6287 73.7523 O 0 0 0 0 0 0
763 32.4657 -45.4472 74.0691 C 0 0 0 0 0 0
764 32.9852 -44.4390 74.8700 C 0 0 0 0 0 0
765 34.3637 -44.3768 75.1071 C 0 0 0 0 0 0
766 34.7993 -43.3649 75.8748 F 0 0 0 0 0 0
767 35.2696 -45.3055 74.5635 C 0 0 0 0 0 0
768 34.7115 -46.3144 73.7566 C 0 0 0 0 0 0
769 33.3365 -46.3742 73.5006 C 0 0 0 0 0 0
770 36.7352 -45.2328 74.7964 C 0 0 0 0 0 0
771 37.3319 -44.1544 75.4751 C 0 0 0 0 0 0
772 38.7169 -44.0821 75.6671 C 0 0 0 0 0 0
773 39.5416 -45.0999 75.2011 C 0 0 0 0 0 0
774 38.9820 -46.1874 74.5415 C 0 0 0 0 0 0
775 37.5990 -46.2474 74.3369 C 0 0 0 0 0 0
776 31.3198 -45.3724 71.3856 C 0 0 0 0 0 0
777 31.3645 -46.5418 71.0275 O 0 0 0 0 0 0
778 31.9076 -44.3760 70.6766 O 0 0 0 0 0 0
779 1 2 1 0 0 0
780 2 3 1 0 0 0
781 2 17 1 0 0 0
782 3 4 1 0 0 0
783 4 5 2 0 0 0
784 4 10 1 0 0 0
785 5 6 1 0 0 0
786 6 7 1 0 0 0
787 6 8 2 0 0 0
788 8 9 1 0 0 0
789 8 11 1 0 0 0
790 9 10 2 0 0 0
791 11 12 2 0 0 0
792 11 16 1 0 0 0
793 12 13 1 0 0 0
794 13 14 2 0 0 0
795 14 15 1 0 0 0
796 15 16 2 0 0 0
797 17 18 2 0 0 0
798 17 19 1 0 0 0
799 M END
800 > <CHROM.1>
801 -176.36359603,-64.47013780,84.11144681,-6.13868426,34.20908624,-45.15746767
802 73.84365290,2.79182088,0.19071369,-2.16983491
803
804 > <Name>
805 MolPort-002-851-943
806
807 > <RI>
808 0
809
810 > <Rbt.Current_Directory>
811 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
812
813 > <Rbt.Executable>
814 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
815
816 > <Rbt.Library>
817 libRbt.so (2013.1, Build901 2013/11/27)
818
819 > <Rbt.Parameter_File>
820 /rDock_2013.1/data/scripts/dock.prm
821
822 > <Rbt.Receptor>
823 docking.prm
824
825 > <SCORE>
826 -6.33499
827
828 > <SCORE.INTER>
829 -6.16623
830
831 > <SCORE.INTER.CONST>
832 1
833
834 > <SCORE.INTER.POLAR>
835 0
836
837 > <SCORE.INTER.REPUL>
838 0
839
840 > <SCORE.INTER.ROT>
841 4
842
843 > <SCORE.INTER.VDW>
844 -15.5662
845
846 > <SCORE.INTER.norm>
847 -0.324539
848
849 > <SCORE.INTRA>
850 -0.168756
851
852 > <SCORE.INTRA.DIHEDRAL>
853 2.21932
854
855 > <SCORE.INTRA.DIHEDRAL.0>
856 4.86231
857
858 > <SCORE.INTRA.POLAR>
859 0
860
861 > <SCORE.INTRA.POLAR.0>
862 0
863
864 > <SCORE.INTRA.REPUL>
865 0
866
867 > <SCORE.INTRA.REPUL.0>
868 0
869
870 > <SCORE.INTRA.VDW>
871 -1.27842
872
873 > <SCORE.INTRA.VDW.0>
874 0.564556
875
876 > <SCORE.INTRA.norm>
877 -0.0088819
878
879 > <SCORE.RESTR>
880 0
881
882 > <SCORE.RESTR.CAVITY>
883 0
884
885 > <SCORE.RESTR.norm>
886 0
887
888 > <SCORE.SYSTEM>
889 0
890
891 > <SCORE.SYSTEM.CONST>
892 0
893
894 > <SCORE.SYSTEM.DIHEDRAL>
895 0
896
897 > <SCORE.SYSTEM.norm>
898 0
899
900 > <SCORE.heavy>
901 19
902
903 > <SCORE.norm>
904 -0.333421
905
906 $$$$
907 MolPort-002-851-943
908 rDOCK(R) 3D
909 libRbt.so/2013.1/901 2013/11/27
910 19 20 0 0 0 0 0 0 0 0999 V2000
911 29.9260 -43.7931 75.8282 C 0 0 0 0 0 0
912 30.0106 -43.7788 74.3073 C 0 0 0 0 0 0
913 30.6798 -44.9550 73.8195 O 0 0 0 0 0 0
914 32.0315 -45.0465 73.9923 C 0 0 0 0 0 0
915 32.8337 -44.1444 74.6782 C 0 0 0 0 0 0
916 34.2126 -44.3683 74.7725 C 0 0 0 0 0 0
917 34.9304 -43.4459 75.4336 F 0 0 0 0 0 0
918 34.8407 -45.4868 74.1953 C 0 0 0 0 0 0
919 34.0002 -46.3816 73.5073 C 0 0 0 0 0 0
920 32.6231 -46.1566 73.3938 C 0 0 0 0 0 0
921 36.3059 -45.7192 74.2761 C 0 0 0 0 0 0
922 36.8473 -46.8920 74.8337 C 0 0 0 0 0 0
923 38.2300 -47.0907 74.9290 C 0 0 0 0 0 0
924 39.1097 -46.1267 74.4492 C 0 0 0 0 0 0
925 38.6071 -44.9643 73.8773 C 0 0 0 0 0 0
926 37.2246 -44.7624 73.7993 C 0 0 0 0 0 0
927 28.5890 -43.8071 73.7373 C 0 0 0 0 0 0
928 27.9045 -44.8167 73.6368 O 0 0 0 0 0 0
929 28.1398 -42.5873 73.3484 O 0 0 0 0 0 0
930 1 2 1 0 0 0
931 2 3 1 0 0 0
932 2 17 1 0 0 0
933 3 4 1 0 0 0
934 4 5 2 0 0 0
935 4 10 1 0 0 0
936 5 6 1 0 0 0
937 6 7 1 0 0 0
938 6 8 2 0 0 0
939 8 9 1 0 0 0
940 8 11 1 0 0 0
941 9 10 2 0 0 0
942 11 12 2 0 0 0
943 11 16 1 0 0 0
944 12 13 1 0 0 0
945 13 14 2 0 0 0
946 14 15 1 0 0 0
947 15 16 2 0 0 0
948 17 18 2 0 0 0
949 17 19 1 0 0 0
950 M END
951 > <CHROM.1>
952 -73.02220307,-79.87983236,4.44837660,122.63179185,33.38014537,-44.89265281
953 74.27155283,-2.95779392,0.12629607,-2.77211043
954
955 > <Name>
956 MolPort-002-851-943
957
958 > <RI>
959 0
960
961 > <Rbt.Current_Directory>
962 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
963
964 > <Rbt.Executable>
965 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
966
967 > <Rbt.Library>
968 libRbt.so (2013.1, Build901 2013/11/27)
969
970 > <Rbt.Parameter_File>
971 /rDock_2013.1/data/scripts/dock.prm
972
973 > <Rbt.Receptor>
974 docking.prm
975
976 > <SCORE>
977 -6.31703
978
979 > <SCORE.INTER>
980 -6.35249
981
982 > <SCORE.INTER.CONST>
983 1
984
985 > <SCORE.INTER.POLAR>
986 0
987
988 > <SCORE.INTER.REPUL>
989 0
990
991 > <SCORE.INTER.ROT>
992 4
993
994 > <SCORE.INTER.VDW>
995 -15.7525
996
997 > <SCORE.INTER.norm>
998 -0.334341
999
1000 > <SCORE.INTRA>
1001 0.0354522
1002
1003 > <SCORE.INTRA.DIHEDRAL>
1004 1.60751
1005
1006 > <SCORE.INTRA.DIHEDRAL.0>
1007 4.86231
1008
1009 > <SCORE.INTRA.POLAR>
1010 0
1011
1012 > <SCORE.INTRA.POLAR.0>
1013 0
1014
1015 > <SCORE.INTRA.REPUL>
1016 0
1017
1018 > <SCORE.INTRA.REPUL.0>
1019 0
1020
1021 > <SCORE.INTRA.VDW>
1022 -0.768302
1023
1024 > <SCORE.INTRA.VDW.0>
1025 0.564556
1026
1027 > <SCORE.INTRA.norm>
1028 0.0018659
1029
1030 > <SCORE.RESTR>
1031 0
1032
1033 > <SCORE.RESTR.CAVITY>
1034 0
1035
1036 > <SCORE.RESTR.norm>
1037 0
1038
1039 > <SCORE.SYSTEM>
1040 0
1041
1042 > <SCORE.SYSTEM.CONST>
1043 0
1044
1045 > <SCORE.SYSTEM.DIHEDRAL>
1046 0
1047
1048 > <SCORE.SYSTEM.norm>
1049 0
1050
1051 > <SCORE.heavy>
1052 19
1053
1054 > <SCORE.norm>
1055 -0.332475
1056
1057 $$$$
1058 MolPort-002-851-943
1059 rDOCK(R) 3D
1060 libRbt.so/2013.1/901 2013/11/27
1061 19 20 0 0 0 0 0 0 0 0999 V2000
1062 28.0827 -45.0397 72.3707 C 0 0 0 0 0 0
1063 29.4175 -44.6228 72.9747 C 0 0 0 0 0 0
1064 30.4074 -45.6501 72.7907 O 0 0 0 0 0 0
1065 31.6315 -45.4776 73.3715 C 0 0 0 0 0 0
1066 31.9526 -44.5425 74.3463 C 0 0 0 0 0 0
1067 33.2573 -44.4800 74.8504 C 0 0 0 0 0 0
1068 33.5023 -43.5394 75.7768 F 0 0 0 0 0 0
1069 34.2825 -45.3366 74.4101 C 0 0 0 0 0 0
1070 33.9248 -46.2725 73.4219 C 0 0 0 0 0 0
1071 32.6269 -46.3307 72.9003 C 0 0 0 0 0 0
1072 35.6731 -45.2618 74.9279 C 0 0 0 0 0 0
1073 36.6363 -46.2427 74.6285 C 0 0 0 0 0 0
1074 37.9370 -46.1772 75.1424 C 0 0 0 0 0 0
1075 38.3150 -45.1145 75.9555 C 0 0 0 0 0 0
1076 37.3923 -44.1200 76.2565 C 0 0 0 0 0 0
1077 36.0885 -44.1984 75.7546 C 0 0 0 0 0 0
1078 29.9231 -43.3803 72.2348 C 0 0 0 0 0 0
1079 30.6621 -43.4093 71.2598 O 0 0 0 0 0 0
1080 29.4669 -42.2162 72.7620 O 0 0 0 0 0 0
1081 1 2 1 0 0 0
1082 2 3 1 0 0 0
1083 2 17 1 0 0 0
1084 3 4 1 0 0 0
1085 4 5 2 0 0 0
1086 4 10 1 0 0 0
1087 5 6 1 0 0 0
1088 6 7 1 0 0 0
1089 6 8 2 0 0 0
1090 8 9 1 0 0 0
1091 8 11 1 0 0 0
1092 9 10 2 0 0 0
1093 11 12 2 0 0 0
1094 11 16 1 0 0 0
1095 12 13 1 0 0 0
1096 13 14 2 0 0 0
1097 14 15 1 0 0 0
1098 15 16 2 0 0 0
1099 17 18 2 0 0 0
1100 17 19 1 0 0 0
1101 M END
1102 > <CHROM.1>
1103 -174.76410836,-91.91446554,13.80147058,170.47342108,33.08681397,-44.74777983
1104 73.97625075,-3.09476716,-0.40905355,0.44566910
1105
1106 > <Name>
1107 MolPort-002-851-943
1108
1109 > <RI>
1110 0
1111
1112 > <Rbt.Current_Directory>
1113 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
1114
1115 > <Rbt.Executable>
1116 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1117
1118 > <Rbt.Library>
1119 libRbt.so (2013.1, Build901 2013/11/27)
1120
1121 > <Rbt.Parameter_File>
1122 /rDock_2013.1/data/scripts/dock.prm
1123
1124 > <Rbt.Receptor>
1125 docking.prm
1126
1127 > <SCORE>
1128 -6.3015
1129
1130 > <SCORE.INTER>
1131 -4.6646
1132
1133 > <SCORE.INTER.CONST>
1134 1
1135
1136 > <SCORE.INTER.POLAR>
1137 0
1138
1139 > <SCORE.INTER.REPUL>
1140 0
1141
1142 > <SCORE.INTER.ROT>
1143 4
1144
1145 > <SCORE.INTER.VDW>
1146 -14.0646
1147
1148 > <SCORE.INTER.norm>
1149 -0.245505
1150
1151 > <SCORE.INTRA>
1152 -1.63691
1153
1154 > <SCORE.INTRA.DIHEDRAL>
1155 -2.09319
1156
1157 > <SCORE.INTRA.DIHEDRAL.0>
1158 4.86231
1159
1160 > <SCORE.INTRA.POLAR>
1161 0
1162
1163 > <SCORE.INTRA.POLAR.0>
1164 0
1165
1166 > <SCORE.INTRA.REPUL>
1167 0
1168
1169 > <SCORE.INTRA.REPUL.0>
1170 0
1171
1172 > <SCORE.INTRA.VDW>
1173 -0.590312
1174
1175 > <SCORE.INTRA.VDW.0>
1176 0.564556
1177
1178 > <SCORE.INTRA.norm>
1179 -0.0861531
1180
1181 > <SCORE.RESTR>
1182 0
1183
1184 > <SCORE.RESTR.CAVITY>
1185 0
1186
1187 > <SCORE.RESTR.norm>
1188 0
1189
1190 > <SCORE.SYSTEM>
1191 0
1192
1193 > <SCORE.SYSTEM.CONST>
1194 0
1195
1196 > <SCORE.SYSTEM.DIHEDRAL>
1197 0
1198
1199 > <SCORE.SYSTEM.norm>
1200 0
1201
1202 > <SCORE.heavy>
1203 19
1204
1205 > <SCORE.norm>
1206 -0.331658
1207
1208 $$$$
1209 MolPort-002-851-943
1210 rDOCK(R) 3D
1211 libRbt.so/2013.1/901 2013/11/27
1212 19 20 0 0 0 0 0 0 0 0999 V2000
1213 38.8472 -45.7992 74.7120 C 0 0 0 0 0 0
1214 37.4886 -45.5884 74.0563 C 0 0 0 0 0 0
1215 36.4557 -45.4517 75.0480 O 0 0 0 0 0 0
1216 35.1612 -45.3584 74.6224 C 0 0 0 0 0 0
1217 34.2764 -44.3269 74.9070 C 0 0 0 0 0 0
1218 32.9717 -44.3671 74.4006 C 0 0 0 0 0 0
1219 32.1640 -43.3465 74.7310 F 0 0 0 0 0 0
1220 32.5013 -45.4231 73.5992 C 0 0 0 0 0 0
1221 33.4221 -46.4525 73.3294 C 0 0 0 0 0 0
1222 34.7233 -46.4285 73.8455 C 0 0 0 0 0 0
1223 31.1121 -45.4800 73.0752 C 0 0 0 0 0 0
1224 30.1041 -44.6117 73.5330 C 0 0 0 0 0 0
1225 28.7916 -44.6901 73.0520 C 0 0 0 0 0 0
1226 28.4571 -45.6290 72.0825 C 0 0 0 0 0 0
1227 29.4334 -46.4903 71.5969 C 0 0 0 0 0 0
1228 30.7400 -46.4197 72.0928 C 0 0 0 0 0 0
1229 37.5240 -44.2759 73.2670 C 0 0 0 0 0 0
1230 37.3114 -43.1723 73.7511 O 0 0 0 0 0 0
1231 37.8233 -44.4443 71.9543 O 0 0 0 0 0 0
1232 1 2 1 0 0 0
1233 2 3 1 0 0 0
1234 2 17 1 0 0 0
1235 3 4 1 0 0 0
1236 4 5 2 0 0 0
1237 4 10 1 0 0 0
1238 5 6 1 0 0 0
1239 6 7 1 0 0 0
1240 6 8 2 0 0 0
1241 8 9 1 0 0 0
1242 8 11 1 0 0 0
1243 9 10 2 0 0 0
1244 11 12 2 0 0 0
1245 11 16 1 0 0 0
1246 12 13 1 0 0 0
1247 13 14 2 0 0 0
1248 14 15 1 0 0 0
1249 15 16 2 0 0 0
1250 17 18 2 0 0 0
1251 17 19 1 0 0 0
1252 M END
1253 > <CHROM.1>
1254 -175.08171974,-84.77811812,-123.30231590,-11.53940358,33.77243389,-45.08461960
1255 73.59309678,-0.14785340,0.07295472,-2.45024801
1256
1257 > <Name>
1258 MolPort-002-851-943
1259
1260 > <RI>
1261 0
1262
1263 > <Rbt.Current_Directory>
1264 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
1265
1266 > <Rbt.Executable>
1267 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1268
1269 > <Rbt.Library>
1270 libRbt.so (2013.1, Build901 2013/11/27)
1271
1272 > <Rbt.Parameter_File>
1273 /rDock_2013.1/data/scripts/dock.prm
1274
1275 > <Rbt.Receptor>
1276 docking.prm
1277
1278 > <SCORE>
1279 -6.29997
1280
1281 > <SCORE.INTER>
1282 -5.91247
1283
1284 > <SCORE.INTER.CONST>
1285 1
1286
1287 > <SCORE.INTER.POLAR>
1288 0
1289
1290 > <SCORE.INTER.REPUL>
1291 0
1292
1293 > <SCORE.INTER.ROT>
1294 4
1295
1296 > <SCORE.INTER.VDW>
1297 -15.3125
1298
1299 > <SCORE.INTER.norm>
1300 -0.311182
1301
1302 > <SCORE.INTRA>
1303 -0.387505
1304
1305 > <SCORE.INTRA.DIHEDRAL>
1306 1.04805
1307
1308 > <SCORE.INTRA.DIHEDRAL.0>
1309 4.86231
1310
1311 > <SCORE.INTRA.POLAR>
1312 0
1313
1314 > <SCORE.INTRA.POLAR.0>
1315 0
1316
1317 > <SCORE.INTRA.REPUL>
1318 0
1319
1320 > <SCORE.INTRA.REPUL.0>
1321 0
1322
1323 > <SCORE.INTRA.VDW>
1324 -0.911532
1325
1326 > <SCORE.INTRA.VDW.0>
1327 0.564556
1328
1329 > <SCORE.INTRA.norm>
1330 -0.020395
1331
1332 > <SCORE.RESTR>
1333 0
1334
1335 > <SCORE.RESTR.CAVITY>
1336 0
1337
1338 > <SCORE.RESTR.norm>
1339 0
1340
1341 > <SCORE.SYSTEM>
1342 0
1343
1344 > <SCORE.SYSTEM.CONST>
1345 0
1346
1347 > <SCORE.SYSTEM.DIHEDRAL>
1348 0
1349
1350 > <SCORE.SYSTEM.norm>
1351 0
1352
1353 > <SCORE.heavy>
1354 19
1355
1356 > <SCORE.norm>
1357 -0.331577
1358
1359 $$$$
1360 MolPort-002-851-943
1361 rDOCK(R) 3D
1362 libRbt.so/2013.1/901 2013/11/27
1363 19 20 0 0 0 0 0 0 0 0999 V2000
1364 28.1301 -46.9340 70.0718 C 0 0 0 0 0 0
1365 28.9931 -46.5530 71.2679 C 0 0 0 0 0 0
1366 30.2845 -46.0850 70.8408 O 0 0 0 0 0 0
1367 31.2330 -45.8494 71.7948 C 0 0 0 0 0 0
1368 31.2492 -46.3704 73.0818 C 0 0 0 0 0 0
1369 32.2909 -46.0377 73.9562 C 0 0 0 0 0 0
1370 32.2332 -46.5616 75.1912 F 0 0 0 0 0 0
1371 33.3464 -45.1837 73.5884 C 0 0 0 0 0 0
1372 33.3007 -44.6726 72.2780 C 0 0 0 0 0 0
1373 32.2541 -44.9867 71.4028 C 0 0 0 0 0 0
1374 34.4439 -44.8123 74.5185 C 0 0 0 0 0 0
1375 34.2182 -44.5848 75.8885 C 0 0 0 0 0 0
1376 35.2544 -44.2099 76.7522 C 0 0 0 0 0 0
1377 36.5513 -44.0721 76.2701 C 0 0 0 0 0 0
1378 36.8109 -44.3061 74.9252 C 0 0 0 0 0 0
1379 35.7693 -44.6642 74.0622 C 0 0 0 0 0 0
1380 28.3209 -45.3915 72.0067 C 0 0 0 0 0 0
1381 27.7039 -45.5051 73.0574 O 0 0 0 0 0 0
1382 28.4756 -44.1955 71.3848 O 0 0 0 0 0 0
1383 1 2 1 0 0 0
1384 2 3 1 0 0 0
1385 2 17 1 0 0 0
1386 3 4 1 0 0 0
1387 4 5 2 0 0 0
1388 4 10 1 0 0 0
1389 5 6 1 0 0 0
1390 6 7 1 0 0 0
1391 6 8 2 0 0 0
1392 8 9 1 0 0 0
1393 8 11 1 0 0 0
1394 9 10 2 0 0 0
1395 11 12 2 0 0 0
1396 11 16 1 0 0 0
1397 12 13 1 0 0 0
1398 13 14 2 0 0 0
1399 14 15 1 0 0 0
1400 15 16 2 0 0 0
1401 17 18 2 0 0 0
1402 17 19 1 0 0 0
1403 M END
1404 > <CHROM.1>
1405 -172.56786008,103.66611308,20.57483725,-37.44652631,32.01085503,-45.35131371
1406 73.24978757,-2.61232414,0.19661218,1.57826506
1407
1408 > <Name>
1409 MolPort-002-851-943
1410
1411 > <RI>
1412 0
1413
1414 > <Rbt.Current_Directory>
1415 /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4
1416
1417 > <Rbt.Executable>
1418 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
1419
1420 > <Rbt.Library>
1421 libRbt.so (2013.1, Build901 2013/11/27)
1422
1423 > <Rbt.Parameter_File>
1424 /rDock_2013.1/data/scripts/dock.prm
1425
1426 > <Rbt.Receptor>
1427 docking.prm
1428
1429 > <SCORE>
1430 -6.14591
1431
1432 > <SCORE.INTER>
1433 -4.70666
1434
1435 > <SCORE.INTER.CONST>
1436 1
1437
1438 > <SCORE.INTER.POLAR>
1439 0
1440
1441 > <SCORE.INTER.REPUL>
1442 0
1443
1444 > <SCORE.INTER.ROT>
1445 4
1446
1447 > <SCORE.INTER.VDW>
1448 -14.1067
1449
1450 > <SCORE.INTER.norm>
1451 -0.247719
1452
1453 > <SCORE.INTRA>
1454 -1.43925
1455
1456 > <SCORE.INTRA.DIHEDRAL>
1457 0.01514
1458
1459 > <SCORE.INTRA.DIHEDRAL.0>
1460 4.86231
1461
1462 > <SCORE.INTRA.POLAR>
1463 0
1464
1465 > <SCORE.INTRA.POLAR.0>
1466 0
1467
1468 > <SCORE.INTRA.REPUL>
1469 0
1470
1471 > <SCORE.INTRA.REPUL.0>
1472 0
1473
1474 > <SCORE.INTRA.VDW>
1475 -1.44682
1476
1477 > <SCORE.INTRA.VDW.0>
1478 0.564556
1479
1480 > <SCORE.INTRA.norm>
1481 -0.0757498
1482
1483 > <SCORE.RESTR>
1484 0
1485
1486 > <SCORE.RESTR.CAVITY>
1487 0
1488
1489 > <SCORE.RESTR.norm>
1490 0
1491
1492 > <SCORE.SYSTEM>
1493 0
1494
1495 > <SCORE.SYSTEM.CONST>
1496 0
1497
1498 > <SCORE.SYSTEM.DIHEDRAL>
1499 0
1500
1501 > <SCORE.SYSTEM.norm>
1502 0
1503
1504 > <SCORE.heavy>
1505 19
1506
1507 > <SCORE.norm>
1508 -0.323469
1509
1510 $$$$