Opened 2 years ago
Closed 23 months ago
#8902 closed defect (fixed)
Truncated HIS residue
Reported by: | Owned by: | Eric Pettersen | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | Structure Editing | Version: | |
Keywords: | Cc: | ||
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description (last modified by )
The following bug report has been submitted: Platform: Windows-10-10.0.19044 ChimeraX Version: 1.6rc202304252053 (2023-04-25 20:53:05 UTC) Description When attempting electrostatic map of ATM kinase (pdb: 6K9K), program hangs and reports: Failure running ANTECHAMBER for residue HIS Check reply log for details No problem with hydrophobic mapping on same PDB file. Same problem appears on any large ATM kinase PDB. Problem occurs with earlier Chimera versions as well. Log: Startup Messages --- note | available bundle cache has not been initialized yet UCSF ChimeraX version: 1.6rc202304252053 (2023-04-25) © 2016-2023 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open "E:\structures\ATM\ATMcryo monomer.pdb" format pdb ATMcryo monomer.pdb title: Monomeric human ATM (Ataxia telangiectasia mutated) kinase [more info...] Chain information for ATMcryo monomer.pdb #1 --- Chain | Description A | No description available > hide cartoons > coulombic The following residues are missing heavy (non-hydrogen) atoms, which may result in inaccurate electrostatics: /A ASN 6 /A ASP 7 /A LEU 8 /A LEU 9 /A ILE 10 /A CYS 11 /A CYS 12 /A ARG 13 /A GLN 14 /A LEU 15 /A GLU 16 /A HIS 17 /A ASP 18 /A ARG 19 /A THR 21 /A GLU 22 /A ARG 23 /A LYS 24 /A LYS 25 /A GLU 26 /A VAL 27 /A GLU 28 /A LYS 29 /A PHE 30 /A LYS 31 /A ARG 32 /A LEU 33 /A ILE 34 /A ARG 35 /A ASP 36 /A PRO 37 /A GLU 38 /A THR 39 /A ILE 40 /A LYS 41 /A HIS 42 /A LEU 43 /A ASP 44 /A ARG 45 /A HIS 46 /A SER 47 /A ASP 48 /A SER 49 /A LYS 50 /A GLN 51 /A LYS 53 /A TYR 54 /A LEU 55 /A ASN 56 /A TRP 57 /A ASP 58 /A VAL 60 /A PHE 61 /A ARG 62 /A PHE 63 /A LEU 64 /A GLN 65 /A LYS 92 /A LYS 93 /A MET 94 /A GLN 95 /A GLU 96 /A ILE 97 /A SER 98 /A SER 99 /A LEU 100 /A VAL 101 /A LYS 102 /A TYR 103 /A PHE 104 /A ILE 105 /A LYS 106 /A CYS 107 /A ASN 109 /A ARG 110 /A ARG 111 /A PRO 113 /A ARG 114 /A LEU 115 /A LYS 116 /A CYS 117 /A GLN 118 /A GLU 119 /A LEU 120 /A LEU 121 /A ASN 122 /A TYR 123 /A ILE 124 /A MET 125 /A ASP 126 /A THR 127 /A VAL 128 /A LYS 129 /A ASP 130 /A ILE 136 /A TYR 137 /A ASP 140 /A CYS 141 /A SER 142 /A ASN 143 /A ILE 144 /A LEU 145 /A LEU 146 /A LYS 147 /A ASP 148 /A ILE 149 /A LEU 150 /A SER 151 /A VAL 152 /A ARG 153 /A LYS 154 /A TYR 155 /A TRP 156 /A CYS 157 /A GLU 158 /A ILE 159 /A SER 160 /A GLN 161 /A GLN 162 /A GLN 163 /A TRP 164 /A LEU 165 /A GLU 166 /A LEU 167 /A PHE 168 /A SER 169 /A VAL 170 /A TYR 171 /A PHE 172 /A ARG 173 /A LEU 174 /A TYR 175 /A LEU 176 /A LYS 177 /A PRO 178 /A SER 179 /A GLN 180 /A ASP 181 /A VAL 182 /A HIS 183 /A ARG 184 /A VAL 185 /A LEU 186 /A VAL 187 /A ARG 189 /A ILE 190 /A ILE 191 /A HIS 192 /A VAL 194 /A THR 195 /A LYS 196 /A CYS 198 /A CYS 199 /A SER 200 /A ASN 206 /A SER 207 /A LYS 208 /A PHE 209 /A LEU 210 /A ASP 211 /A PHE 212 /A PHE 213 /A SER 214 /A LYS 215 /A ILE 217 /A GLN 218 /A CYS 219 /A ARG 221 /A GLN 222 /A GLU 223 /A LYS 224 /A SER 225 /A SER 226 /A SER 227 /A LEU 229 /A ASN 230 /A HIS 231 /A ILE 232 /A LEU 233 /A LEU 236 /A THR 237 /A ILE 238 /A PHE 239 /A LEU 240 /A LYS 241 /A THR 242 /A LEU 243 /A VAL 245 /A ASN 246 /A PHE 247 /A ARG 248 /A ILE 249 /A ARG 250 /A VAL 251 /A CYS 252 /A GLU 253 /A LEU 254 /A ASP 256 /A GLU 257 /A ILE 258 /A LEU 259 /A PRO 260 /A THR 261 /A LEU 262 /A LEU 263 /A TYR 264 /A ILE 265 /A TRP 266 /A THR 267 /A GLN 268 /A HIS 269 /A ARG 270 /A LEU 271 /A ASN 272 /A ASP 273 /A SER 274 /A LEU 275 /A LYS 276 /A GLU 277 /A VAL 278 /A ILE 279 /A ILE 280 /A GLU 281 /A LEU 282 /A PHE 283 /A SER 305 /A THR 306 /A LYS 307 /A TRP 308 /A ARG 309 /A SER 310 /A ILE 311 /A LEU 312 /A TYR 313 /A ASN 314 /A LEU 315 /A TYR 316 /A ASP 317 /A LEU 318 /A LEU 319 /A VAL 320 /A ASN 321 /A GLU 322 /A ILE 323 /A SER 324 /A PHE 336 /A ARG 337 /A ASN 338 /A ILE 339 /A VAL 341 /A LYS 342 /A GLU 343 /A ASN 344 /A LEU 345 /A ILE 346 /A GLU 347 /A LEU 348 /A MET 349 /A ASP 351 /A ILE 352 /A CYS 353 /A HIS 354 /A GLN 355 /A VAL 356 /A PHE 357 /A PRO 411 /A TRP 412 /A LEU 413 /A GLN 414 /A ILE 415 /A THR 417 /A GLN 418 /A LEU 419 /A ILE 420 /A SER 421 /A LYS 422 /A LEU 432 /A SER 433 /A PRO 434 /A LEU 435 /A LEU 436 /A MET 437 /A ILE 438 /A LEU 439 /A SER 440 /A GLN 441 /A LEU 442 /A LEU 443 /A PRO 444 /A GLN 445 /A GLN 446 /A ARG 447 /A HIS 448 /A GLU 450 /A ARG 451 /A THR 452 /A PRO 453 /A TYR 454 /A VAL 455 /A LEU 456 /A ARG 457 /A CYS 458 /A LEU 459 /A THR 460 /A GLU 461 /A VAL 462 /A LEU 464 /A CYS 465 /A GLN 466 /A ASP 467 /A LYS 468 /A ARG 469 /A SER 470 /A ASN 471 /A LEU 472 /A GLU 473 /A SER 474 /A SER 475 /A GLN 476 /A LYS 477 /A SER 478 /A ASP 479 /A LEU 480 /A LEU 481 /A LYS 482 /A LEU 483 /A TRP 484 /A ASN 485 /A LYS 486 /A ILE 487 /A TRP 488 /A CYS 489 /A ILE 490 /A THR 491 /A PHE 492 /A ARG 493 /A ILE 495 /A SER 496 /A SER 497 /A GLU 498 /A GLN 499 /A ILE 500 /A GLN 501 /A GLU 503 /A ASN 504 /A PHE 505 /A LEU 507 /A LEU 508 /A ILE 511 /A ILE 512 /A GLN 513 /A SER 515 /A LEU 516 /A VAL 517 /A GLU 518 /A VAL 519 /A ASP 520 /A ARG 521 /A GLU 522 /A PHE 523 /A TRP 524 /A LYS 525 /A LEU 526 /A PHE 527 /A THR 528 /A SER 530 /A CYS 532 /A ARG 533 /A VAL 539 /A CYS 540 /A CYS 541 /A LEU 542 /A THR 543 /A LEU 544 /A LEU 546 /A THR 547 /A THR 548 /A SER 549 /A VAL 555 /A LYS 556 /A MET 557 /A ILE 559 /A GLU 560 /A GLN 561 /A ASN 562 /A MET 563 /A CYS 564 /A GLU 565 /A VAL 566 /A ASN 567 /A ARG 568 /A ILE 576 /A MET 577 /A LYS 578 /A TRP 579 /A LEU 580 /A LEU 581 /A PHE 582 /A TYR 583 /A GLN 584 /A LEU 585 /A GLU 586 /A ASP 588 /A PHE 603 /A PRO 604 /A HIS 605 /A LEU 606 /A VAL 607 /A LEU 608 /A GLU 609 /A LYS 610 /A ILE 611 /A LEU 612 /A VAL 613 /A SER 614 /A LEU 615 /A THR 616 /A MET 617 /A LYS 618 /A ASN 619 /A CYS 620 /A LYS 621 /A MET 624 /A ASN 625 /A PHE 626 /A PHE 627 /A GLN 628 /A SER 629 /A VAL 630 /A PRO 631 /A GLU 632 /A CYS 633 /A GLU 634 /A HIS 635 /A HIS 636 /A GLN 637 /A LYS 638 /A ASP 639 /A LYS 640 /A GLU 641 /A GLU 642 /A LEU 643 /A SER 644 /A PHE 645 /A SER 646 /A GLU 647 /A VAL 648 /A GLU 649 /A GLU 650 /A LEU 651 /A PHE 652 /A LEU 653 /A GLN 654 /A THR 655 /A THR 656 /A PHE 657 /A ASP 658 /A LYS 659 /A MET 660 /A ASP 661 /A PHE 662 /A PHE 680 /A SER 681 /A VAL 682 /A HIS 683 /A GLN 684 /A ASN 685 /A LEU 686 /A LYS 687 /A GLU 688 /A SER 689 /A LEU 690 /A ASP 691 /A ARG 692 /A CYS 693 /A LEU 694 /A LEU 695 /A LEU 697 /A SER 698 /A GLU 699 /A GLN 700 /A LEU 701 /A LEU 702 /A ASN 703 /A ASN 704 /A TYR 705 /A SER 706 /A SER 707 /A GLU 708 /A ILE 709 /A THR 710 /A ASN 711 /A SER 712 /A GLU 713 /A THR 714 /A LEU 715 /A VAL 716 /A ARG 717 /A CYS 718 /A SER 719 /A ARG 720 /A LEU 721 /A LEU 722 /A VAL 723 /A VAL 725 /A LEU 726 /A CYS 728 /A TYR 729 /A CYS 730 /A TYR 731 /A MET 732 /A VAL 734 /A ILE 735 /A GLU 737 /A GLU 738 /A GLU 739 /A TYR 741 /A LYS 742 /A SER 743 /A GLU 744 /A LEU 745 /A PHE 746 /A GLN 747 /A LYS 748 /A LYS 750 /A SER 751 /A LEU 752 /A MET 753 /A GLN 754 /A CYS 755 /A GLU 758 /A SER 759 /A ILE 760 /A THR 761 /A LEU 762 /A PHE 763 /A LYS 764 /A PHE 830 /A ASP 831 /A ARG 832 /A GLU 834 /A VAL 835 /A GLU 836 /A SER 837 /A MET 838 /A GLU 839 /A ASP 840 /A ASP 841 /A THR 842 /A ASN 843 /A ASN 845 /A LEU 846 /A MET 847 /A GLU 848 /A VAL 849 /A GLU 850 /A ASP 851 /A GLN 852 /A SER 853 /A SER 854 /A MET 855 /A ASN 856 /A LEU 857 /A PHE 858 /A ASN 859 /A ASP 860 /A TYR 861 /A PRO 872 /A GLU 874 /A SER 875 /A GLN 876 /A SER 877 /A THR 878 /A ILE 879 /A ILE 882 /A ASN 883 /A PRO 884 /A LEU 885 /A GLU 887 /A GLU 888 /A TYR 889 /A LEU 890 /A ASP 922 /A ILE 923 /A ARG 924 /A ARG 925 /A LYS 926 /A LEU 927 /A LEU 928 /A MET 929 /A LEU 930 /A ILE 931 /A ASP 932 /A SER 933 /A PRO 938 /A THR 939 /A LYS 940 /A SER 941 /A LEU 942 /A HIS 943 /A LEU 944 /A HIS 945 /A MET 946 /A TYR 947 /A LEU 948 /A MET 949 /A LEU 950 /A LEU 951 /A LYS 952 /A GLU 953 /A LEU 954 /A PRO 955 /A GLU 957 /A GLU 958 /A TYR 959 /A PRO 960 /A LEU 961 /A PRO 962 /A MET 963 /A GLU 964 /A ASP 965 /A VAL 966 /A LEU 967 /A GLU 968 /A LEU 969 /A LEU 970 /A LYS 971 /A PRO 972 /A LEU 973 /A SER 974 /A ASN 975 /A VAL 976 /A CYS 977 /A SER 978 /A LEU 979 /A TYR 980 /A ARG 981 /A ARG 982 /A ASP 983 /A GLN 984 /A ASP 985 /A VAL 986 /A CYS 987 /A LYS 988 /A THR 989 /A ILE 990 /A LEU 991 /A ASN 992 /A HIS 993 /A VAL 994 /A LEU 995 /A HIS 996 /A VAL 997 /A VAL 998 /A LYS 999 /A ASN 1000 /A LEU 1001 /A GLN 1003 /A SER 1004 /A ASN 1005 /A MET 1006 /A ASP 1007 /A SER 1008 /A GLU 1009 /A ASN 1010 /A THR 1011 /A ARG 1012 /A ASP 1013 /A GLN 1015 /A GLN 1017 /A PHE 1018 /A LEU 1019 /A THR 1020 /A VAL 1021 /A ILE 1022 /A PHE 1025 /A TRP 1026 /A HIS 1027 /A LEU 1028 /A THR 1029 /A LYS 1030 /A GLU 1031 /A ARG 1032 /A LYS 1033 /A TYR 1034 /A ILE 1035 /A PHE 1036 /A SER 1037 /A VAL 1038 /A ARG 1039 /A MET 1040 /A LEU 1042 /A VAL 1043 /A ASN 1044 /A CYS 1045 /A LEU 1046 /A LYS 1047 /A THR 1048 /A LEU 1049 /A LEU 1050 /A GLU 1051 /A ASP 1053 /A PRO 1054 /A TYR 1055 /A SER 1056 /A LYS 1057 /A TRP 1058 /A ILE 1060 /A LEU 1061 /A ASN 1062 /A VAL 1063 /A MET 1064 /A LYS 1066 /A ASP 1067 /A PHE 1068 /A PRO 1069 /A VAL 1070 /A ASN 1071 /A GLU 1072 /A VAL 1073 /A PHE 1074 /A THR 1075 /A GLN 1076 /A PHE 1077 /A LEU 1078 /A ASP 1080 /A ASN 1081 /A HIS 1082 /A HIS 1083 /A GLN 1084 /A VAL 1085 /A ARG 1086 /A MET 1087 /A LEU 1088 /A GLU 1091 /A SER 1092 /A ILE 1093 /A ASP 1103 /A SER 1104 /A SER 1105 /A ARG 1106 /A LEU 1107 /A LEU 1108 /A LYS 1109 /A LEU 1111 /A PRO 1112 /A LEU 1113 /A LYS 1114 /A LEU 1115 /A GLN 1116 /A GLN 1117 /A THR 1118 /A PHE 1120 /A GLU 1121 /A ASN 1122 /A TYR 1124 /A LEU 1125 /A LYS 1126 /A GLN 1128 /A GLU 1129 /A MET 1131 /A ARG 1132 /A GLU 1133 /A MET 1134 /A SER 1135 /A HIS 1136 /A SER 1137 /A GLU 1139 /A ASN 1140 /A PRO 1141 /A GLU 1142 /A THR 1143 /A LEU 1144 /A ASP 1145 /A GLU 1146 /A ILE 1147 /A TYR 1148 /A ASN 1149 /A ARG 1150 /A LYS 1151 /A SER 1152 /A VAL 1153 /A LEU 1154 /A LEU 1155 /A THR 1156 /A LEU 1157 /A ILE 1158 /A VAL 1160 /A VAL 1161 /A LEU 1162 /A SER 1163 /A CYS 1164 /A SER 1165 /A PRO 1166 /A ILE 1167 /A CYS 1168 /A GLU 1169 /A LYS 1170 /A GLN 1171 /A LEU 1173 /A PHE 1174 /A LEU 1176 /A CYS 1177 /A LYS 1178 /A SER 1179 /A VAL 1180 /A LYS 1181 /A GLU 1182 /A ASN 1183 /A HIS 1188 /A LEU 1189 /A VAL 1190 /A LYS 1191 /A LYS 1192 /A VAL 1193 /A LEU 1194 /A GLU 1195 /A LYS 1196 /A VAL 1197 /A SER 1198 /A GLU 1199 /A THR 1200 /A PHE 1201 /A TYR 1203 /A ARG 1204 /A ARG 1205 /A LEU 1206 /A GLU 1207 /A ASP 1208 /A PHE 1209 /A MET 1210 /A SER 1212 /A HIS 1213 /A LEU 1214 /A ASP 1215 /A TYR 1216 /A LEU 1217 /A VAL 1218 /A LEU 1219 /A GLU 1220 /A TRP 1221 /A LEU 1222 /A PHE 1236 /A ILE 1237 /A LEU 1238 /A LEU 1239 /A ASN 1240 /A TYR 1241 /A THR 1242 /A ASN 1243 /A ILE 1244 /A GLU 1245 /A ASP 1246 /A PHE 1247 /A TYR 1248 /A ARG 1249 /A SER 1250 /A CYS 1251 /A TYR 1252 /A LYS 1253 /A VAL 1254 /A LEU 1255 /A ILE 1256 /A PRO 1257 /A HIS 1258 /A LEU 1259 /A VAL 1260 /A ILE 1261 /A ARG 1262 /A SER 1263 /A HIS 1264 /A PHE 1265 /A ASP 1266 /A GLU 1267 /A VAL 1268 /A LYS 1269 /A SER 1270 /A ILE 1271 /A ASN 1273 /A GLN 1274 /A ILE 1275 /A GLN 1276 /A GLU 1277 /A ASP 1278 /A TRP 1279 /A LYS 1280 /A SER 1281 /A LEU 1282 /A LEU 1283 /A THR 1284 /A ASP 1285 /A CYS 1286 /A PHE 1287 /A PRO 1288 /A LYS 1289 /A ILE 1290 /A LEU 1291 /A VAL 1292 /A ASN 1293 /A ILE 1294 /A LEU 1295 /A PRO 1296 /A TYR 1297 /A PHE 1298 /A TYR 1300 /A GLU 1301 /A THR 1303 /A ARG 1304 /A ASP 1305 /A SER 1306 /A MET 1308 /A GLN 1310 /A GLN 1311 /A ARG 1312 /A GLU 1313 /A THR 1314 /A THR 1316 /A PRO 1341 /A GLU 1342 /A ILE 1343 /A VAL 1344 /A VAL 1345 /A GLU 1346 /A LEU 1347 /A LEU 1348 /A MET 1349 /A THR 1350 /A LEU 1351 /A HIS 1352 /A GLU 1353 /A PRO 1354 /A ASN 1356 /A SER 1357 /A SER 1358 /A LEU 1365 /A CYS 1366 /A ASP 1367 /A PHE 1368 /A SER 1369 /A ASP 1371 /A LEU 1372 /A ASP 1373 /A PRO 1374 /A PRO 1378 /A PRO 1379 /A HIS 1380 /A PHE 1381 /A PRO 1382 /A SER 1383 /A HIS 1384 /A VAL 1385 /A ILE 1386 /A LYS 1387 /A THR 1389 /A ARG 2436 /A TYR 2437 /A THR 2438 /A VAL 2439 /A LYS 2440 /A VAL 2441 /A GLN 2442 /A ARG 2443 /A GLU 2444 /A LEU 2445 /A GLU 2446 /A LEU 2447 /A ASP 2448 /A GLU 2449 /A LEU 2450 /A LEU 2452 /A ARG 2453 /A LEU 2455 /A LYS 2456 /A GLU 2457 /A ASP 2458 /A ARG 2459 /A LYS 2460 /A ARG 2461 /A PHE 2462 /A LEU 2463 /A CYS 2464 /A LYS 2465 /A VAL 2467 /A GLU 2468 /A ASN 2469 /A TYR 2470 /A ILE 2471 /A ASN 2472 /A CYS 2473 /A LEU 2474 /A LEU 2475 /A SER 2476 /A GLU 2478 /A GLU 2479 /A HIS 2480 /A ASP 2481 /A MET 2482 /A TRP 2483 /A VAL 2484 /A PHE 2485 /A ARG 2486 /A LEU 2487 /A CYS 2488 /A SER 2489 /A LEU 2490 /A TRP 2491 /A LEU 2492 /A GLU 2493 /A ASN 2494 /A SER 2495 /A VAL 2497 /A SER 2498 /A GLU 2499 /A VAL 2500 /A ASN 2501 /A MET 2503 /A MET 2504 /A LYS 2505 /A ARG 2506 /A ASP 2507 /A MET 2509 /A LYS 2510 /A ILE 2511 /A PRO 2512 /A THR 2513 /A TYR 2514 /A LYS 2515 /A PHE 2516 /A LEU 2517 /A PRO 2518 /A LEU 2519 /A MET 2520 /A TYR 2521 /A GLN 2522 /A LEU 2523 /A ARG 2526 /A MET 2527 /A LEU 2535 /A PHE 2537 /A HIS 2538 /A GLU 2539 /A VAL 2540 /A LEU 2541 /A ASN 2542 /A ASN 2543 /A LEU 2544 /A ILE 2545 /A SER 2546 /A ARG 2547 /A ILE 2548 /A SER 2549 /A MET 2550 /A ASP 2551 /A HIS 2552 /A PRO 2553 /A HIS 2554 /A HIS 2555 /A THR 2556 /A LEU 2557 /A PHE 2558 /A ILE 2559 /A ILE 2560 /A LEU 2561 /A LEU 2563 /A ASN 2565 /A ASN 2567 /A ARG 2568 /A ASP 2569 /A GLU 2570 /A PHE 2571 /A ASP 2841 Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue HIS (net charge -3) with am1-bcc method 2 tautomers of HIS; charging separately Running ANTECHAMBER command: C:/Program Files/ChimeraX/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\truan\AppData\Local\Temp\tmputlls98b\ante.in.mol2 -fi mol2 -o C:\Users\truan\AppData\Local\Temp\tmputlls98b\ante.out.mol2 -fo mol2 -c bcc -nc -3 -j 5 -s 2 -dr n (HIS) `` (HIS) `Welcome to antechamber 20.0: molecular input file processor.` (HIS) `` (HIS) `Info: Finished reading file (C:\Users\truan\AppData\Local\Temp\tmputlls98b\ante.in.mol2); atoms read (19), bonds read (18).` (HIS) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/bondtype" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `Info: Total number of electrons: 78; net charge: -3` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out` (HIS) `bash.exe: warning: could not find /tmp, please create!` Contents of sqm.out: -------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 29 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-07 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-05 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 49 | QMMM: diag iterations used for timing = 20 | QMMM: | QMMM: Internal diag routine = 0.005165 seconds | QMMM: Dspev diag routine = 0.005941 seconds | QMMM: Dspevd diag routine = 0.004937 seconds | QMMM: Dspevx diag routine = 0.023908 seconds | QMMM: Dsyev diag routine = 0.006787 seconds | QMMM: Dsyevd diag routine = 0.005990 seconds | QMMM: Dsyevr diag routine = 0.006359 seconds | QMMM: | QMMM: Pseudo diag routine = 0.001500 seconds | QMMM: | QMMM: Using dspevd routine (diag_routine=3). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 N 138.9190 191.3480 133.4420 QMMM: 2 2 C 138.1230 192.1240 132.4970 QMMM: 3 3 C 136.6300 192.0060 132.7850 QMMM: 4 4 O 135.8070 192.4960 132.0030 QMMM: 5 5 C 138.4250 191.6960 131.0590 QMMM: 6 6 H 138.8470 190.3410 133.4290 QMMM: 7 7 H 138.4040 193.1720 132.6020 QMMM: 8 8 C 139.7390 191.9240 134.3230 QMMM: 9 9 C 140.4090 191.0570 135.3810 QMMM: 10 10 H 140.8860 191.7010 136.1350 QMMM: 11 11 H 139.6530 190.4220 135.8670 QMMM: 12 12 H 141.1710 190.4220 134.9060 QMMM: 13 13 O 139.9750 193.1410 134.3020 QMMM: 14 14 N 136.2660 191.3720 133.9030 QMMM: 15 15 C 134.8620 191.1310 134.2160 QMMM: 16 16 H 134.3410 192.0930 134.3320 QMMM: 17 17 H 134.3970 190.5590 133.3990 QMMM: 18 18 H 134.7880 190.5590 135.1530 QMMM: 19 19 H 136.9780 191.0530 134.5450 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 245.6376 kcal/mol 14.3537 kcal/(mol*A) xmin 20 152.5717 kcal/mol 3.5205 kcal/(mol*A) xmin 30 117.6194 kcal/mol 3.4610 kcal/(mol*A) xmin 40 97.8442 kcal/mol 3.6631 kcal/(mol*A) xmin 50 84.7948 kcal/mol 4.1873 kcal/(mol*A) xmin 60 75.5522 kcal/mol 5.3734 kcal/(mol*A) xmin 70 69.6347 kcal/mol 8.8572 kcal/(mol*A) xmin 80 65.6185 kcal/mol 10.3127 kcal/(mol*A) xmin 90 59.8456 kcal/mol 7.2471 kcal/(mol*A) xmin 100 55.9975 kcal/mol 3.9567 kcal/(mol*A) xmin 110 52.8563 kcal/mol 2.6040 kcal/(mol*A) xmin 120 49.4388 kcal/mol 1.7479 kcal/(mol*A) xmin 130 47.0386 kcal/mol 2.1503 kcal/(mol*A) xmin 140 45.0605 kcal/mol 2.2337 kcal/(mol*A) xmin 150 43.0633 kcal/mol 1.8605 kcal/(mol*A) xmin 160 41.3195 kcal/mol 2.8726 kcal/(mol*A) xmin 170 39.6764 kcal/mol 4.2861 kcal/(mol*A) xmin 180 38.2131 kcal/mol 1.6774 kcal/(mol*A) xmin 190 37.0245 kcal/mol 1.9912 kcal/(mol*A) xmin 200 36.0348 kcal/mol 1.2895 kcal/(mol*A) xmin 210 35.2322 kcal/mol 2.2018 kcal/(mol*A) xmin 220 34.4105 kcal/mol 1.5297 kcal/(mol*A) xmin 230 33.7684 kcal/mol 1.1398 kcal/(mol*A) xmin 240 33.2875 kcal/mol 0.9343 kcal/(mol*A) xmin 250 32.7548 kcal/mol 2.1822 kcal/(mol*A) xmin 260 32.3084 kcal/mol 1.9332 kcal/(mol*A) xmin 270 31.6874 kcal/mol 1.2115 kcal/(mol*A) xmin 280 31.2545 kcal/mol 0.9993 kcal/(mol*A) xmin 290 30.8442 kcal/mol 2.0684 kcal/(mol*A) xmin 300 30.4459 kcal/mol 1.7640 kcal/(mol*A) xmin 310 30.0586 kcal/mol 1.1297 kcal/(mol*A) xmin 320 29.7182 kcal/mol 1.2822 kcal/(mol*A) xmin 330 29.3290 kcal/mol 1.2611 kcal/(mol*A) xmin 340 28.9359 kcal/mol 1.1313 kcal/(mol*A) xmin 350 28.5863 kcal/mol 1.2807 kcal/(mol*A) xmin 360 28.2624 kcal/mol 0.8264 kcal/(mol*A) xmin 370 27.8303 kcal/mol 1.3130 kcal/(mol*A) xmin 380 27.4545 kcal/mol 1.0726 kcal/(mol*A) xmin 390 27.0101 kcal/mol 1.1243 kcal/(mol*A) xmin 400 26.6422 kcal/mol 1.4791 kcal/(mol*A) xmin 410 26.2447 kcal/mol 0.6779 kcal/(mol*A) xmin 420 25.9506 kcal/mol 0.9949 kcal/(mol*A) xmin 430 25.7111 kcal/mol 0.4952 kcal/(mol*A) xmin 440 25.5395 kcal/mol 0.7820 kcal/(mol*A) xmin 450 25.3902 kcal/mol 0.5829 kcal/(mol*A) xmin 460 25.2466 kcal/mol 0.6796 kcal/(mol*A) xmin 470 25.1205 kcal/mol 0.6620 kcal/(mol*A) xmin 480 24.9323 kcal/mol 0.7791 kcal/(mol*A) xmin 490 24.7555 kcal/mol 0.8131 kcal/(mol*A) xmin 500 24.6076 kcal/mol 0.6008 kcal/(mol*A) xmin 510 24.4527 kcal/mol 0.6063 kcal/(mol*A) xmin 520 24.2901 kcal/mol 0.9165 kcal/(mol*A) xmin 530 24.1265 kcal/mol 0.7147 kcal/(mol*A) xmin 540 23.9676 kcal/mol 1.0507 kcal/(mol*A) xmin 550 23.8331 kcal/mol 0.6061 kcal/(mol*A) xmin 560 23.7348 kcal/mol 0.7594 kcal/(mol*A) xmin 570 23.6307 kcal/mol 0.9128 kcal/(mol*A) xmin 580 23.5165 kcal/mol 0.9896 kcal/(mol*A) xmin 590 23.4023 kcal/mol 0.2665 kcal/(mol*A) xmin 600 23.2955 kcal/mol 0.4713 kcal/(mol*A) xmin 610 23.2643 kcal/mol 0.1076 kcal/(mol*A) xmin 620 23.2621 kcal/mol 0.1630 kcal/(mol*A) xmin 630 23.2586 kcal/mol 0.0271 kcal/(mol*A) xmin 640 23.2550 kcal/mol 0.1698 kcal/(mol*A) xmin 650 23.2504 kcal/mol 0.0402 kcal/(mol*A) xmin 660 23.2465 kcal/mol 0.0446 kcal/(mol*A) xmin 670 23.2303 kcal/mol 0.1326 kcal/(mol*A) xmin 680 23.2229 kcal/mol 0.0406 kcal/(mol*A) xmin 690 23.2024 kcal/mol 0.0699 kcal/(mol*A) xmin 700 23.1730 kcal/mol 0.1278 kcal/(mol*A) xmin 710 23.1546 kcal/mol 0.2508 kcal/(mol*A) xmin 720 23.1074 kcal/mol 0.2812 kcal/(mol*A) xmin 730 23.0685 kcal/mol 0.2143 kcal/(mol*A) xmin 740 23.0038 kcal/mol 0.4790 kcal/(mol*A) xmin 750 22.8988 kcal/mol 0.4292 kcal/(mol*A) xmin 760 22.7742 kcal/mol 0.5222 kcal/(mol*A) xmin 770 22.6826 kcal/mol 0.5373 kcal/(mol*A) xmin 780 22.5846 kcal/mol 0.3738 kcal/(mol*A) xmin 790 22.4814 kcal/mol 0.2443 kcal/(mol*A) xmin 800 22.4014 kcal/mol 0.7262 kcal/(mol*A) xmin 810 22.3132 kcal/mol 0.7349 kcal/(mol*A) xmin 820 22.1911 kcal/mol 0.3871 kcal/(mol*A) xmin 830 22.1177 kcal/mol 0.0600 kcal/(mol*A) xmin 840 22.1124 kcal/mol 0.0692 kcal/(mol*A) Failure running ANTECHAMBER for residue HIS Check reply log for details > show surfaces [Repeated 1 time(s)] > mlp Map values for surface "ATMcryo monomer.pdb_A SES surface": minimum -29.83, mean -4.579, maximum 24.34 To also show corresponding color key, enter the above mlp command and add key true > color bychain > color byhetero > color bychain > coulombic The following residues are missing heavy (non-hydrogen) atoms, which may result in inaccurate electrostatics: /A ASN 6 /A ASP 7 /A LEU 8 /A LEU 9 /A ILE 10 /A CYS 11 /A CYS 12 /A ARG 13 /A GLN 14 /A LEU 15 /A GLU 16 /A HIS 17 /A ASP 18 /A ARG 19 /A THR 21 /A GLU 22 /A ARG 23 /A LYS 24 /A LYS 25 /A GLU 26 /A VAL 27 /A GLU 28 /A LYS 29 /A PHE 30 /A LYS 31 /A ARG 32 /A LEU 33 /A ILE 34 /A ARG 35 /A ASP 36 /A PRO 37 /A GLU 38 /A THR 39 /A ILE 40 /A LYS 41 /A HIS 42 /A LEU 43 /A ASP 44 /A ARG 45 /A HIS 46 /A SER 47 /A ASP 48 /A SER 49 /A LYS 50 /A GLN 51 /A LYS 53 /A TYR 54 /A LEU 55 /A ASN 56 /A TRP 57 /A ASP 58 /A VAL 60 /A PHE 61 /A ARG 62 /A PHE 63 /A LEU 64 /A GLN 65 /A LYS 92 /A LYS 93 /A MET 94 /A GLN 95 /A GLU 96 /A ILE 97 /A SER 98 /A SER 99 /A LEU 100 /A VAL 101 /A LYS 102 /A TYR 103 /A PHE 104 /A ILE 105 /A LYS 106 /A CYS 107 /A ASN 109 /A ARG 110 /A ARG 111 /A PRO 113 /A ARG 114 /A LEU 115 /A LYS 116 /A CYS 117 /A GLN 118 /A GLU 119 /A LEU 120 /A LEU 121 /A ASN 122 /A TYR 123 /A ILE 124 /A MET 125 /A ASP 126 /A THR 127 /A VAL 128 /A LYS 129 /A ASP 130 /A ILE 136 /A TYR 137 /A ASP 140 /A CYS 141 /A SER 142 /A ASN 143 /A ILE 144 /A LEU 145 /A LEU 146 /A LYS 147 /A ASP 148 /A ILE 149 /A LEU 150 /A SER 151 /A VAL 152 /A ARG 153 /A LYS 154 /A TYR 155 /A TRP 156 /A CYS 157 /A GLU 158 /A ILE 159 /A SER 160 /A GLN 161 /A GLN 162 /A GLN 163 /A TRP 164 /A LEU 165 /A GLU 166 /A LEU 167 /A PHE 168 /A SER 169 /A VAL 170 /A TYR 171 /A PHE 172 /A ARG 173 /A LEU 174 /A TYR 175 /A LEU 176 /A LYS 177 /A PRO 178 /A SER 179 /A GLN 180 /A ASP 181 /A VAL 182 /A HIS 183 /A ARG 184 /A VAL 185 /A LEU 186 /A VAL 187 /A ARG 189 /A ILE 190 /A ILE 191 /A HIS 192 /A VAL 194 /A THR 195 /A LYS 196 /A CYS 198 /A CYS 199 /A SER 200 /A ASN 206 /A SER 207 /A LYS 208 /A PHE 209 /A LEU 210 /A ASP 211 /A PHE 212 /A PHE 213 /A SER 214 /A LYS 215 /A ILE 217 /A GLN 218 /A CYS 219 /A ARG 221 /A GLN 222 /A GLU 223 /A LYS 224 /A SER 225 /A SER 226 /A SER 227 /A LEU 229 /A ASN 230 /A HIS 231 /A ILE 232 /A LEU 233 /A LEU 236 /A THR 237 /A ILE 238 /A PHE 239 /A LEU 240 /A LYS 241 /A THR 242 /A LEU 243 /A VAL 245 /A ASN 246 /A PHE 247 /A ARG 248 /A ILE 249 /A ARG 250 /A VAL 251 /A CYS 252 /A GLU 253 /A LEU 254 /A ASP 256 /A GLU 257 /A ILE 258 /A LEU 259 /A PRO 260 /A THR 261 /A LEU 262 /A LEU 263 /A TYR 264 /A ILE 265 /A TRP 266 /A THR 267 /A GLN 268 /A HIS 269 /A ARG 270 /A LEU 271 /A ASN 272 /A ASP 273 /A SER 274 /A LEU 275 /A LYS 276 /A GLU 277 /A VAL 278 /A ILE 279 /A ILE 280 /A GLU 281 /A LEU 282 /A PHE 283 /A SER 305 /A THR 306 /A LYS 307 /A TRP 308 /A ARG 309 /A SER 310 /A ILE 311 /A LEU 312 /A TYR 313 /A ASN 314 /A LEU 315 /A TYR 316 /A ASP 317 /A LEU 318 /A LEU 319 /A VAL 320 /A ASN 321 /A GLU 322 /A ILE 323 /A SER 324 /A PHE 336 /A ARG 337 /A ASN 338 /A ILE 339 /A VAL 341 /A LYS 342 /A GLU 343 /A ASN 344 /A LEU 345 /A ILE 346 /A GLU 347 /A LEU 348 /A MET 349 /A ASP 351 /A ILE 352 /A CYS 353 /A HIS 354 /A GLN 355 /A VAL 356 /A PHE 357 /A PRO 411 /A TRP 412 /A LEU 413 /A GLN 414 /A ILE 415 /A THR 417 /A GLN 418 /A LEU 419 /A ILE 420 /A SER 421 /A LYS 422 /A LEU 432 /A SER 433 /A PRO 434 /A LEU 435 /A LEU 436 /A MET 437 /A ILE 438 /A LEU 439 /A SER 440 /A GLN 441 /A LEU 442 /A LEU 443 /A PRO 444 /A GLN 445 /A GLN 446 /A ARG 447 /A HIS 448 /A GLU 450 /A ARG 451 /A THR 452 /A PRO 453 /A TYR 454 /A VAL 455 /A LEU 456 /A ARG 457 /A CYS 458 /A LEU 459 /A THR 460 /A GLU 461 /A VAL 462 /A LEU 464 /A CYS 465 /A GLN 466 /A ASP 467 /A LYS 468 /A ARG 469 /A SER 470 /A ASN 471 /A LEU 472 /A GLU 473 /A SER 474 /A SER 475 /A GLN 476 /A LYS 477 /A SER 478 /A ASP 479 /A LEU 480 /A LEU 481 /A LYS 482 /A LEU 483 /A TRP 484 /A ASN 485 /A LYS 486 /A ILE 487 /A TRP 488 /A CYS 489 /A ILE 490 /A THR 491 /A PHE 492 /A ARG 493 /A ILE 495 /A SER 496 /A SER 497 /A GLU 498 /A GLN 499 /A ILE 500 /A GLN 501 /A GLU 503 /A ASN 504 /A PHE 505 /A LEU 507 /A LEU 508 /A ILE 511 /A ILE 512 /A GLN 513 /A SER 515 /A LEU 516 /A VAL 517 /A GLU 518 /A VAL 519 /A ASP 520 /A ARG 521 /A GLU 522 /A PHE 523 /A TRP 524 /A LYS 525 /A LEU 526 /A PHE 527 /A THR 528 /A SER 530 /A CYS 532 /A ARG 533 /A VAL 539 /A CYS 540 /A CYS 541 /A LEU 542 /A THR 543 /A LEU 544 /A LEU 546 /A THR 547 /A THR 548 /A SER 549 /A VAL 555 /A LYS 556 /A MET 557 /A ILE 559 /A GLU 560 /A GLN 561 /A ASN 562 /A MET 563 /A CYS 564 /A GLU 565 /A VAL 566 /A ASN 567 /A ARG 568 /A ILE 576 /A MET 577 /A LYS 578 /A TRP 579 /A LEU 580 /A LEU 581 /A PHE 582 /A TYR 583 /A GLN 584 /A LEU 585 /A GLU 586 /A ASP 588 /A PHE 603 /A PRO 604 /A HIS 605 /A LEU 606 /A VAL 607 /A LEU 608 /A GLU 609 /A LYS 610 /A ILE 611 /A LEU 612 /A VAL 613 /A SER 614 /A LEU 615 /A THR 616 /A MET 617 /A LYS 618 /A ASN 619 /A CYS 620 /A LYS 621 /A MET 624 /A ASN 625 /A PHE 626 /A PHE 627 /A GLN 628 /A SER 629 /A VAL 630 /A PRO 631 /A GLU 632 /A CYS 633 /A GLU 634 /A HIS 635 /A HIS 636 /A GLN 637 /A LYS 638 /A ASP 639 /A LYS 640 /A GLU 641 /A GLU 642 /A LEU 643 /A SER 644 /A PHE 645 /A SER 646 /A GLU 647 /A VAL 648 /A GLU 649 /A GLU 650 /A LEU 651 /A PHE 652 /A LEU 653 /A GLN 654 /A THR 655 /A THR 656 /A PHE 657 /A ASP 658 /A LYS 659 /A MET 660 /A ASP 661 /A PHE 662 /A PHE 680 /A SER 681 /A VAL 682 /A HIS 683 /A GLN 684 /A ASN 685 /A LEU 686 /A LYS 687 /A GLU 688 /A SER 689 /A LEU 690 /A ASP 691 /A ARG 692 /A CYS 693 /A LEU 694 /A LEU 695 /A LEU 697 /A SER 698 /A GLU 699 /A GLN 700 /A LEU 701 /A LEU 702 /A ASN 703 /A ASN 704 /A TYR 705 /A SER 706 /A SER 707 /A GLU 708 /A ILE 709 /A THR 710 /A ASN 711 /A SER 712 /A GLU 713 /A THR 714 /A LEU 715 /A VAL 716 /A ARG 717 /A CYS 718 /A SER 719 /A ARG 720 /A LEU 721 /A LEU 722 /A VAL 723 /A VAL 725 /A LEU 726 /A CYS 728 /A TYR 729 /A CYS 730 /A TYR 731 /A MET 732 /A VAL 734 /A ILE 735 /A GLU 737 /A GLU 738 /A GLU 739 /A TYR 741 /A LYS 742 /A SER 743 /A GLU 744 /A LEU 745 /A PHE 746 /A GLN 747 /A LYS 748 /A LYS 750 /A SER 751 /A LEU 752 /A MET 753 /A GLN 754 /A CYS 755 /A GLU 758 /A SER 759 /A ILE 760 /A THR 761 /A LEU 762 /A PHE 763 /A LYS 764 /A PHE 830 /A ASP 831 /A ARG 832 /A GLU 834 /A VAL 835 /A GLU 836 /A SER 837 /A MET 838 /A GLU 839 /A ASP 840 /A ASP 841 /A THR 842 /A ASN 843 /A ASN 845 /A LEU 846 /A MET 847 /A GLU 848 /A VAL 849 /A GLU 850 /A ASP 851 /A GLN 852 /A SER 853 /A SER 854 /A MET 855 /A ASN 856 /A LEU 857 /A PHE 858 /A ASN 859 /A ASP 860 /A TYR 861 /A PRO 872 /A GLU 874 /A SER 875 /A GLN 876 /A SER 877 /A THR 878 /A ILE 879 /A ILE 882 /A ASN 883 /A PRO 884 /A LEU 885 /A GLU 887 /A GLU 888 /A TYR 889 /A LEU 890 /A ASP 922 /A ILE 923 /A ARG 924 /A ARG 925 /A LYS 926 /A LEU 927 /A LEU 928 /A MET 929 /A LEU 930 /A ILE 931 /A ASP 932 /A SER 933 /A PRO 938 /A THR 939 /A LYS 940 /A SER 941 /A LEU 942 /A HIS 943 /A LEU 944 /A HIS 945 /A MET 946 /A TYR 947 /A LEU 948 /A MET 949 /A LEU 950 /A LEU 951 /A LYS 952 /A GLU 953 /A LEU 954 /A PRO 955 /A GLU 957 /A GLU 958 /A TYR 959 /A PRO 960 /A LEU 961 /A PRO 962 /A MET 963 /A GLU 964 /A ASP 965 /A VAL 966 /A LEU 967 /A GLU 968 /A LEU 969 /A LEU 970 /A LYS 971 /A PRO 972 /A LEU 973 /A SER 974 /A ASN 975 /A VAL 976 /A CYS 977 /A SER 978 /A LEU 979 /A TYR 980 /A ARG 981 /A ARG 982 /A ASP 983 /A GLN 984 /A ASP 985 /A VAL 986 /A CYS 987 /A LYS 988 /A THR 989 /A ILE 990 /A LEU 991 /A ASN 992 /A HIS 993 /A VAL 994 /A LEU 995 /A HIS 996 /A VAL 997 /A VAL 998 /A LYS 999 /A ASN 1000 /A LEU 1001 /A GLN 1003 /A SER 1004 /A ASN 1005 /A MET 1006 /A ASP 1007 /A SER 1008 /A GLU 1009 /A ASN 1010 /A THR 1011 /A ARG 1012 /A ASP 1013 /A GLN 1015 /A GLN 1017 /A PHE 1018 /A LEU 1019 /A THR 1020 /A VAL 1021 /A ILE 1022 /A PHE 1025 /A TRP 1026 /A HIS 1027 /A LEU 1028 /A THR 1029 /A LYS 1030 /A GLU 1031 /A ARG 1032 /A LYS 1033 /A TYR 1034 /A ILE 1035 /A PHE 1036 /A SER 1037 /A VAL 1038 /A ARG 1039 /A MET 1040 /A LEU 1042 /A VAL 1043 /A ASN 1044 /A CYS 1045 /A LEU 1046 /A LYS 1047 /A THR 1048 /A LEU 1049 /A LEU 1050 /A GLU 1051 /A ASP 1053 /A PRO 1054 /A TYR 1055 /A SER 1056 /A LYS 1057 /A TRP 1058 /A ILE 1060 /A LEU 1061 /A ASN 1062 /A VAL 1063 /A MET 1064 /A LYS 1066 /A ASP 1067 /A PHE 1068 /A PRO 1069 /A VAL 1070 /A ASN 1071 /A GLU 1072 /A VAL 1073 /A PHE 1074 /A THR 1075 /A GLN 1076 /A PHE 1077 /A LEU 1078 /A ASP 1080 /A ASN 1081 /A HIS 1082 /A HIS 1083 /A GLN 1084 /A VAL 1085 /A ARG 1086 /A MET 1087 /A LEU 1088 /A GLU 1091 /A SER 1092 /A ILE 1093 /A ASP 1103 /A SER 1104 /A SER 1105 /A ARG 1106 /A LEU 1107 /A LEU 1108 /A LYS 1109 /A LEU 1111 /A PRO 1112 /A LEU 1113 /A LYS 1114 /A LEU 1115 /A GLN 1116 /A GLN 1117 /A THR 1118 /A PHE 1120 /A GLU 1121 /A ASN 1122 /A TYR 1124 /A LEU 1125 /A LYS 1126 /A GLN 1128 /A GLU 1129 /A MET 1131 /A ARG 1132 /A GLU 1133 /A MET 1134 /A SER 1135 /A HIS 1136 /A SER 1137 /A GLU 1139 /A ASN 1140 /A PRO 1141 /A GLU 1142 /A THR 1143 /A LEU 1144 /A ASP 1145 /A GLU 1146 /A ILE 1147 /A TYR 1148 /A ASN 1149 /A ARG 1150 /A LYS 1151 /A SER 1152 /A VAL 1153 /A LEU 1154 /A LEU 1155 /A THR 1156 /A LEU 1157 /A ILE 1158 /A VAL 1160 /A VAL 1161 /A LEU 1162 /A SER 1163 /A CYS 1164 /A SER 1165 /A PRO 1166 /A ILE 1167 /A CYS 1168 /A GLU 1169 /A LYS 1170 /A GLN 1171 /A LEU 1173 /A PHE 1174 /A LEU 1176 /A CYS 1177 /A LYS 1178 /A SER 1179 /A VAL 1180 /A LYS 1181 /A GLU 1182 /A ASN 1183 /A HIS 1188 /A LEU 1189 /A VAL 1190 /A LYS 1191 /A LYS 1192 /A VAL 1193 /A LEU 1194 /A GLU 1195 /A LYS 1196 /A VAL 1197 /A SER 1198 /A GLU 1199 /A THR 1200 /A PHE 1201 /A TYR 1203 /A ARG 1204 /A ARG 1205 /A LEU 1206 /A GLU 1207 /A ASP 1208 /A PHE 1209 /A MET 1210 /A SER 1212 /A HIS 1213 /A LEU 1214 /A ASP 1215 /A TYR 1216 /A LEU 1217 /A VAL 1218 /A LEU 1219 /A GLU 1220 /A TRP 1221 /A LEU 1222 /A PHE 1236 /A ILE 1237 /A LEU 1238 /A LEU 1239 /A ASN 1240 /A TYR 1241 /A THR 1242 /A ASN 1243 /A ILE 1244 /A GLU 1245 /A ASP 1246 /A PHE 1247 /A TYR 1248 /A ARG 1249 /A SER 1250 /A CYS 1251 /A TYR 1252 /A LYS 1253 /A VAL 1254 /A LEU 1255 /A ILE 1256 /A PRO 1257 /A HIS 1258 /A LEU 1259 /A VAL 1260 /A ILE 1261 /A ARG 1262 /A SER 1263 /A HIS 1264 /A PHE 1265 /A ASP 1266 /A GLU 1267 /A VAL 1268 /A LYS 1269 /A SER 1270 /A ILE 1271 /A ASN 1273 /A GLN 1274 /A ILE 1275 /A GLN 1276 /A GLU 1277 /A ASP 1278 /A TRP 1279 /A LYS 1280 /A SER 1281 /A LEU 1282 /A LEU 1283 /A THR 1284 /A ASP 1285 /A CYS 1286 /A PHE 1287 /A PRO 1288 /A LYS 1289 /A ILE 1290 /A LEU 1291 /A VAL 1292 /A ASN 1293 /A ILE 1294 /A LEU 1295 /A PRO 1296 /A TYR 1297 /A PHE 1298 /A TYR 1300 /A GLU 1301 /A THR 1303 /A ARG 1304 /A ASP 1305 /A SER 1306 /A MET 1308 /A GLN 1310 /A GLN 1311 /A ARG 1312 /A GLU 1313 /A THR 1314 /A THR 1316 /A PRO 1341 /A GLU 1342 /A ILE 1343 /A VAL 1344 /A VAL 1345 /A GLU 1346 /A LEU 1347 /A LEU 1348 /A MET 1349 /A THR 1350 /A LEU 1351 /A HIS 1352 /A GLU 1353 /A PRO 1354 /A ASN 1356 /A SER 1357 /A SER 1358 /A LEU 1365 /A CYS 1366 /A ASP 1367 /A PHE 1368 /A SER 1369 /A ASP 1371 /A LEU 1372 /A ASP 1373 /A PRO 1374 /A PRO 1378 /A PRO 1379 /A HIS 1380 /A PHE 1381 /A PRO 1382 /A SER 1383 /A HIS 1384 /A VAL 1385 /A ILE 1386 /A LYS 1387 /A THR 1389 /A ARG 2436 /A TYR 2437 /A THR 2438 /A VAL 2439 /A LYS 2440 /A VAL 2441 /A GLN 2442 /A ARG 2443 /A GLU 2444 /A LEU 2445 /A GLU 2446 /A LEU 2447 /A ASP 2448 /A GLU 2449 /A LEU 2450 /A LEU 2452 /A ARG 2453 /A LEU 2455 /A LYS 2456 /A GLU 2457 /A ASP 2458 /A ARG 2459 /A LYS 2460 /A ARG 2461 /A PHE 2462 /A LEU 2463 /A CYS 2464 /A LYS 2465 /A VAL 2467 /A GLU 2468 /A ASN 2469 /A TYR 2470 /A ILE 2471 /A ASN 2472 /A CYS 2473 /A LEU 2474 /A LEU 2475 /A SER 2476 /A GLU 2478 /A GLU 2479 /A HIS 2480 /A ASP 2481 /A MET 2482 /A TRP 2483 /A VAL 2484 /A PHE 2485 /A ARG 2486 /A LEU 2487 /A CYS 2488 /A SER 2489 /A LEU 2490 /A TRP 2491 /A LEU 2492 /A GLU 2493 /A ASN 2494 /A SER 2495 /A VAL 2497 /A SER 2498 /A GLU 2499 /A VAL 2500 /A ASN 2501 /A MET 2503 /A MET 2504 /A LYS 2505 /A ARG 2506 /A ASP 2507 /A MET 2509 /A LYS 2510 /A ILE 2511 /A PRO 2512 /A THR 2513 /A TYR 2514 /A LYS 2515 /A PHE 2516 /A LEU 2517 /A PRO 2518 /A LEU 2519 /A MET 2520 /A TYR 2521 /A GLN 2522 /A LEU 2523 /A ARG 2526 /A MET 2527 /A LEU 2535 /A PHE 2537 /A HIS 2538 /A GLU 2539 /A VAL 2540 /A LEU 2541 /A ASN 2542 /A ASN 2543 /A LEU 2544 /A ILE 2545 /A SER 2546 /A ARG 2547 /A ILE 2548 /A SER 2549 /A MET 2550 /A ASP 2551 /A HIS 2552 /A PRO 2553 /A HIS 2554 /A HIS 2555 /A THR 2556 /A LEU 2557 /A PHE 2558 /A ILE 2559 /A ILE 2560 /A LEU 2561 /A LEU 2563 /A ASN 2565 /A ASN 2567 /A ARG 2568 /A ASP 2569 /A GLU 2570 /A PHE 2571 /A ASP 2841 Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue HIS (net charge -3) with am1-bcc method 2 tautomers of HIS; charging separately Running ANTECHAMBER command: C:/Program Files/ChimeraX/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\truan\AppData\Local\Temp\tmp7jbbt2d0\ante.in.mol2 -fi mol2 -o C:\Users\truan\AppData\Local\Temp\tmp7jbbt2d0\ante.out.mol2 -fo mol2 -c bcc -nc -3 -j 5 -s 2 -dr n (HIS) `` (HIS) `Welcome to antechamber 20.0: molecular input file processor.` (HIS) `` (HIS) `Info: Finished reading file (C:\Users\truan\AppData\Local\Temp\tmp7jbbt2d0\ante.in.mol2); atoms read (19), bonds read (18).` (HIS) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/bondtype" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `Info: Total number of electrons: 78; net charge: -3` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/am1bcc" -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p "C:/Program Files/ChimeraX/bin/amber20/dat/antechamber/BCCPARM.DAT" -s 2 -j 1` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` Charges for residue HIS determined HIS: number of electrons (52) + formal charge (-3) is odd; cannot compute charges for radical species using AM1-BCC method > coulombic The following residues are missing heavy (non-hydrogen) atoms, which may result in inaccurate electrostatics: /A ASN 6 /A ASP 7 /A LEU 8 /A LEU 9 /A ILE 10 /A CYS 11 /A CYS 12 /A ARG 13 /A GLN 14 /A LEU 15 /A GLU 16 /A HIS 17 /A ASP 18 /A ARG 19 /A THR 21 /A GLU 22 /A ARG 23 /A LYS 24 /A LYS 25 /A GLU 26 /A VAL 27 /A GLU 28 /A LYS 29 /A PHE 30 /A LYS 31 /A ARG 32 /A LEU 33 /A ILE 34 /A ARG 35 /A ASP 36 /A PRO 37 /A GLU 38 /A THR 39 /A ILE 40 /A LYS 41 /A HIS 42 /A LEU 43 /A ASP 44 /A ARG 45 /A HIS 46 /A SER 47 /A ASP 48 /A SER 49 /A LYS 50 /A GLN 51 /A LYS 53 /A TYR 54 /A LEU 55 /A ASN 56 /A TRP 57 /A ASP 58 /A VAL 60 /A PHE 61 /A ARG 62 /A PHE 63 /A LEU 64 /A GLN 65 /A LYS 92 /A LYS 93 /A MET 94 /A GLN 95 /A GLU 96 /A ILE 97 /A SER 98 /A SER 99 /A LEU 100 /A VAL 101 /A LYS 102 /A TYR 103 /A PHE 104 /A ILE 105 /A LYS 106 /A CYS 107 /A ASN 109 /A ARG 110 /A ARG 111 /A PRO 113 /A ARG 114 /A LEU 115 /A LYS 116 /A CYS 117 /A GLN 118 /A GLU 119 /A LEU 120 /A LEU 121 /A ASN 122 /A TYR 123 /A ILE 124 /A MET 125 /A ASP 126 /A THR 127 /A VAL 128 /A LYS 129 /A ASP 130 /A ILE 136 /A TYR 137 /A ASP 140 /A CYS 141 /A SER 142 /A ASN 143 /A ILE 144 /A LEU 145 /A LEU 146 /A LYS 147 /A ASP 148 /A ILE 149 /A LEU 150 /A SER 151 /A VAL 152 /A ARG 153 /A LYS 154 /A TYR 155 /A TRP 156 /A CYS 157 /A GLU 158 /A ILE 159 /A SER 160 /A GLN 161 /A GLN 162 /A GLN 163 /A TRP 164 /A LEU 165 /A GLU 166 /A LEU 167 /A PHE 168 /A SER 169 /A VAL 170 /A TYR 171 /A PHE 172 /A ARG 173 /A LEU 174 /A TYR 175 /A LEU 176 /A LYS 177 /A PRO 178 /A SER 179 /A GLN 180 /A ASP 181 /A VAL 182 /A HIS 183 /A ARG 184 /A VAL 185 /A LEU 186 /A VAL 187 /A ARG 189 /A ILE 190 /A ILE 191 /A HIS 192 /A VAL 194 /A THR 195 /A LYS 196 /A CYS 198 /A CYS 199 /A SER 200 /A ASN 206 /A SER 207 /A LYS 208 /A PHE 209 /A LEU 210 /A ASP 211 /A PHE 212 /A PHE 213 /A SER 214 /A LYS 215 /A ILE 217 /A GLN 218 /A CYS 219 /A ARG 221 /A GLN 222 /A GLU 223 /A LYS 224 /A SER 225 /A SER 226 /A SER 227 /A LEU 229 /A ASN 230 /A HIS 231 /A ILE 232 /A LEU 233 /A LEU 236 /A THR 237 /A ILE 238 /A PHE 239 /A LEU 240 /A LYS 241 /A THR 242 /A LEU 243 /A VAL 245 /A ASN 246 /A PHE 247 /A ARG 248 /A ILE 249 /A ARG 250 /A VAL 251 /A CYS 252 /A GLU 253 /A LEU 254 /A ASP 256 /A GLU 257 /A ILE 258 /A LEU 259 /A PRO 260 /A THR 261 /A LEU 262 /A LEU 263 /A TYR 264 /A ILE 265 /A TRP 266 /A THR 267 /A GLN 268 /A HIS 269 /A ARG 270 /A LEU 271 /A ASN 272 /A ASP 273 /A SER 274 /A LEU 275 /A LYS 276 /A GLU 277 /A VAL 278 /A ILE 279 /A ILE 280 /A GLU 281 /A LEU 282 /A PHE 283 /A SER 305 /A THR 306 /A LYS 307 /A TRP 308 /A ARG 309 /A SER 310 /A ILE 311 /A LEU 312 /A TYR 313 /A ASN 314 /A LEU 315 /A TYR 316 /A ASP 317 /A LEU 318 /A LEU 319 /A VAL 320 /A ASN 321 /A GLU 322 /A ILE 323 /A SER 324 /A PHE 336 /A ARG 337 /A ASN 338 /A ILE 339 /A VAL 341 /A LYS 342 /A GLU 343 /A ASN 344 /A LEU 345 /A ILE 346 /A GLU 347 /A LEU 348 /A MET 349 /A ASP 351 /A ILE 352 /A CYS 353 /A HIS 354 /A GLN 355 /A VAL 356 /A PHE 357 /A PRO 411 /A TRP 412 /A LEU 413 /A GLN 414 /A ILE 415 /A THR 417 /A GLN 418 /A LEU 419 /A ILE 420 /A SER 421 /A LYS 422 /A LEU 432 /A SER 433 /A PRO 434 /A LEU 435 /A LEU 436 /A MET 437 /A ILE 438 /A LEU 439 /A SER 440 /A GLN 441 /A LEU 442 /A LEU 443 /A PRO 444 /A GLN 445 /A GLN 446 /A ARG 447 /A HIS 448 /A GLU 450 /A ARG 451 /A THR 452 /A PRO 453 /A TYR 454 /A VAL 455 /A LEU 456 /A ARG 457 /A CYS 458 /A LEU 459 /A THR 460 /A GLU 461 /A VAL 462 /A LEU 464 /A CYS 465 /A GLN 466 /A ASP 467 /A LYS 468 /A ARG 469 /A SER 470 /A ASN 471 /A LEU 472 /A GLU 473 /A SER 474 /A SER 475 /A GLN 476 /A LYS 477 /A SER 478 /A ASP 479 /A LEU 480 /A LEU 481 /A LYS 482 /A LEU 483 /A TRP 484 /A ASN 485 /A LYS 486 /A ILE 487 /A TRP 488 /A CYS 489 /A ILE 490 /A THR 491 /A PHE 492 /A ARG 493 /A ILE 495 /A SER 496 /A SER 497 /A GLU 498 /A GLN 499 /A ILE 500 /A GLN 501 /A GLU 503 /A ASN 504 /A PHE 505 /A LEU 507 /A LEU 508 /A ILE 511 /A ILE 512 /A GLN 513 /A SER 515 /A LEU 516 /A VAL 517 /A GLU 518 /A VAL 519 /A ASP 520 /A ARG 521 /A GLU 522 /A PHE 523 /A TRP 524 /A LYS 525 /A LEU 526 /A PHE 527 /A THR 528 /A SER 530 /A CYS 532 /A ARG 533 /A VAL 539 /A CYS 540 /A CYS 541 /A LEU 542 /A THR 543 /A LEU 544 /A LEU 546 /A THR 547 /A THR 548 /A SER 549 /A VAL 555 /A LYS 556 /A MET 557 /A ILE 559 /A GLU 560 /A GLN 561 /A ASN 562 /A MET 563 /A CYS 564 /A GLU 565 /A VAL 566 /A ASN 567 /A ARG 568 /A ILE 576 /A MET 577 /A LYS 578 /A TRP 579 /A LEU 580 /A LEU 581 /A PHE 582 /A TYR 583 /A GLN 584 /A LEU 585 /A GLU 586 /A ASP 588 /A PHE 603 /A PRO 604 /A HIS 605 /A LEU 606 /A VAL 607 /A LEU 608 /A GLU 609 /A LYS 610 /A ILE 611 /A LEU 612 /A VAL 613 /A SER 614 /A LEU 615 /A THR 616 /A MET 617 /A LYS 618 /A ASN 619 /A CYS 620 /A LYS 621 /A MET 624 /A ASN 625 /A PHE 626 /A PHE 627 /A GLN 628 /A SER 629 /A VAL 630 /A PRO 631 /A GLU 632 /A CYS 633 /A GLU 634 /A HIS 635 /A HIS 636 /A GLN 637 /A LYS 638 /A ASP 639 /A LYS 640 /A GLU 641 /A GLU 642 /A LEU 643 /A SER 644 /A PHE 645 /A SER 646 /A GLU 647 /A VAL 648 /A GLU 649 /A GLU 650 /A LEU 651 /A PHE 652 /A LEU 653 /A GLN 654 /A THR 655 /A THR 656 /A PHE 657 /A ASP 658 /A LYS 659 /A MET 660 /A ASP 661 /A PHE 662 /A PHE 680 /A SER 681 /A VAL 682 /A HIS 683 /A GLN 684 /A ASN 685 /A LEU 686 /A LYS 687 /A GLU 688 /A SER 689 /A LEU 690 /A ASP 691 /A ARG 692 /A CYS 693 /A LEU 694 /A LEU 695 /A LEU 697 /A SER 698 /A GLU 699 /A GLN 700 /A LEU 701 /A LEU 702 /A ASN 703 /A ASN 704 /A TYR 705 /A SER 706 /A SER 707 /A GLU 708 /A ILE 709 /A THR 710 /A ASN 711 /A SER 712 /A GLU 713 /A THR 714 /A LEU 715 /A VAL 716 /A ARG 717 /A CYS 718 /A SER 719 /A ARG 720 /A LEU 721 /A LEU 722 /A VAL 723 /A VAL 725 /A LEU 726 /A CYS 728 /A TYR 729 /A CYS 730 /A TYR 731 /A MET 732 /A VAL 734 /A ILE 735 /A GLU 737 /A GLU 738 /A GLU 739 /A TYR 741 /A LYS 742 /A SER 743 /A GLU 744 /A LEU 745 /A PHE 746 /A GLN 747 /A LYS 748 /A LYS 750 /A SER 751 /A LEU 752 /A MET 753 /A GLN 754 /A CYS 755 /A GLU 758 /A SER 759 /A ILE 760 /A THR 761 /A LEU 762 /A PHE 763 /A LYS 764 /A PHE 830 /A ASP 831 /A ARG 832 /A GLU 834 /A VAL 835 /A GLU 836 /A SER 837 /A MET 838 /A GLU 839 /A ASP 840 /A ASP 841 /A THR 842 /A ASN 843 /A ASN 845 /A LEU 846 /A MET 847 /A GLU 848 /A VAL 849 /A GLU 850 /A ASP 851 /A GLN 852 /A SER 853 /A SER 854 /A MET 855 /A ASN 856 /A LEU 857 /A PHE 858 /A ASN 859 /A ASP 860 /A TYR 861 /A PRO 872 /A GLU 874 /A SER 875 /A GLN 876 /A SER 877 /A THR 878 /A ILE 879 /A ILE 882 /A ASN 883 /A PRO 884 /A LEU 885 /A GLU 887 /A GLU 888 /A TYR 889 /A LEU 890 /A ASP 922 /A ILE 923 /A ARG 924 /A ARG 925 /A LYS 926 /A LEU 927 /A LEU 928 /A MET 929 /A LEU 930 /A ILE 931 /A ASP 932 /A SER 933 /A PRO 938 /A THR 939 /A LYS 940 /A SER 941 /A LEU 942 /A HIS 943 /A LEU 944 /A HIS 945 /A MET 946 /A TYR 947 /A LEU 948 /A MET 949 /A LEU 950 /A LEU 951 /A LYS 952 /A GLU 953 /A LEU 954 /A PRO 955 /A GLU 957 /A GLU 958 /A TYR 959 /A PRO 960 /A LEU 961 /A PRO 962 /A MET 963 /A GLU 964 /A ASP 965 /A VAL 966 /A LEU 967 /A GLU 968 /A LEU 969 /A LEU 970 /A LYS 971 /A PRO 972 /A LEU 973 /A SER 974 /A ASN 975 /A VAL 976 /A CYS 977 /A SER 978 /A LEU 979 /A TYR 980 /A ARG 981 /A ARG 982 /A ASP 983 /A GLN 984 /A ASP 985 /A VAL 986 /A CYS 987 /A LYS 988 /A THR 989 /A ILE 990 /A LEU 991 /A ASN 992 /A HIS 993 /A VAL 994 /A LEU 995 /A HIS 996 /A VAL 997 /A VAL 998 /A LYS 999 /A ASN 1000 /A LEU 1001 /A GLN 1003 /A SER 1004 /A ASN 1005 /A MET 1006 /A ASP 1007 /A SER 1008 /A GLU 1009 /A ASN 1010 /A THR 1011 /A ARG 1012 /A ASP 1013 /A GLN 1015 /A GLN 1017 /A PHE 1018 /A LEU 1019 /A THR 1020 /A VAL 1021 /A ILE 1022 /A PHE 1025 /A TRP 1026 /A HIS 1027 /A LEU 1028 /A THR 1029 /A LYS 1030 /A GLU 1031 /A ARG 1032 /A LYS 1033 /A TYR 1034 /A ILE 1035 /A PHE 1036 /A SER 1037 /A VAL 1038 /A ARG 1039 /A MET 1040 /A LEU 1042 /A VAL 1043 /A ASN 1044 /A CYS 1045 /A LEU 1046 /A LYS 1047 /A THR 1048 /A LEU 1049 /A LEU 1050 /A GLU 1051 /A ASP 1053 /A PRO 1054 /A TYR 1055 /A SER 1056 /A LYS 1057 /A TRP 1058 /A ILE 1060 /A LEU 1061 /A ASN 1062 /A VAL 1063 /A MET 1064 /A LYS 1066 /A ASP 1067 /A PHE 1068 /A PRO 1069 /A VAL 1070 /A ASN 1071 /A GLU 1072 /A VAL 1073 /A PHE 1074 /A THR 1075 /A GLN 1076 /A PHE 1077 /A LEU 1078 /A ASP 1080 /A ASN 1081 /A HIS 1082 /A HIS 1083 /A GLN 1084 /A VAL 1085 /A ARG 1086 /A MET 1087 /A LEU 1088 /A GLU 1091 /A SER 1092 /A ILE 1093 /A ASP 1103 /A SER 1104 /A SER 1105 /A ARG 1106 /A LEU 1107 /A LEU 1108 /A LYS 1109 /A LEU 1111 /A PRO 1112 /A LEU 1113 /A LYS 1114 /A LEU 1115 /A GLN 1116 /A GLN 1117 /A THR 1118 /A PHE 1120 /A GLU 1121 /A ASN 1122 /A TYR 1124 /A LEU 1125 /A LYS 1126 /A GLN 1128 /A GLU 1129 /A MET 1131 /A ARG 1132 /A GLU 1133 /A MET 1134 /A SER 1135 /A HIS 1136 /A SER 1137 /A GLU 1139 /A ASN 1140 /A PRO 1141 /A GLU 1142 /A THR 1143 /A LEU 1144 /A ASP 1145 /A GLU 1146 /A ILE 1147 /A TYR 1148 /A ASN 1149 /A ARG 1150 /A LYS 1151 /A SER 1152 /A VAL 1153 /A LEU 1154 /A LEU 1155 /A THR 1156 /A LEU 1157 /A ILE 1158 /A VAL 1160 /A VAL 1161 /A LEU 1162 /A SER 1163 /A CYS 1164 /A SER 1165 /A PRO 1166 /A ILE 1167 /A CYS 1168 /A GLU 1169 /A LYS 1170 /A GLN 1171 /A LEU 1173 /A PHE 1174 /A LEU 1176 /A CYS 1177 /A LYS 1178 /A SER 1179 /A VAL 1180 /A LYS 1181 /A GLU 1182 /A ASN 1183 /A HIS 1188 /A LEU 1189 /A VAL 1190 /A LYS 1191 /A LYS 1192 /A VAL 1193 /A LEU 1194 /A GLU 1195 /A LYS 1196 /A VAL 1197 /A SER 1198 /A GLU 1199 /A THR 1200 /A PHE 1201 /A TYR 1203 /A ARG 1204 /A ARG 1205 /A LEU 1206 /A GLU 1207 /A ASP 1208 /A PHE 1209 /A MET 1210 /A SER 1212 /A HIS 1213 /A LEU 1214 /A ASP 1215 /A TYR 1216 /A LEU 1217 /A VAL 1218 /A LEU 1219 /A GLU 1220 /A TRP 1221 /A LEU 1222 /A PHE 1236 /A ILE 1237 /A LEU 1238 /A LEU 1239 /A ASN 1240 /A TYR 1241 /A THR 1242 /A ASN 1243 /A ILE 1244 /A GLU 1245 /A ASP 1246 /A PHE 1247 /A TYR 1248 /A ARG 1249 /A SER 1250 /A CYS 1251 /A TYR 1252 /A LYS 1253 /A VAL 1254 /A LEU 1255 /A ILE 1256 /A PRO 1257 /A HIS 1258 /A LEU 1259 /A VAL 1260 /A ILE 1261 /A ARG 1262 /A SER 1263 /A HIS 1264 /A PHE 1265 /A ASP 1266 /A GLU 1267 /A VAL 1268 /A LYS 1269 /A SER 1270 /A ILE 1271 /A ASN 1273 /A GLN 1274 /A ILE 1275 /A GLN 1276 /A GLU 1277 /A ASP 1278 /A TRP 1279 /A LYS 1280 /A SER 1281 /A LEU 1282 /A LEU 1283 /A THR 1284 /A ASP 1285 /A CYS 1286 /A PHE 1287 /A PRO 1288 /A LYS 1289 /A ILE 1290 /A LEU 1291 /A VAL 1292 /A ASN 1293 /A ILE 1294 /A LEU 1295 /A PRO 1296 /A TYR 1297 /A PHE 1298 /A TYR 1300 /A GLU 1301 /A THR 1303 /A ARG 1304 /A ASP 1305 /A SER 1306 /A MET 1308 /A GLN 1310 /A GLN 1311 /A ARG 1312 /A GLU 1313 /A THR 1314 /A THR 1316 /A PRO 1341 /A GLU 1342 /A ILE 1343 /A VAL 1344 /A VAL 1345 /A GLU 1346 /A LEU 1347 /A LEU 1348 /A MET 1349 /A THR 1350 /A LEU 1351 /A HIS 1352 /A GLU 1353 /A PRO 1354 /A ASN 1356 /A SER 1357 /A SER 1358 /A LEU 1365 /A CYS 1366 /A ASP 1367 /A PHE 1368 /A SER 1369 /A ASP 1371 /A LEU 1372 /A ASP 1373 /A PRO 1374 /A PRO 1378 /A PRO 1379 /A HIS 1380 /A PHE 1381 /A PRO 1382 /A SER 1383 /A HIS 1384 /A VAL 1385 /A ILE 1386 /A LYS 1387 /A THR 1389 /A ARG 2436 /A TYR 2437 /A THR 2438 /A VAL 2439 /A LYS 2440 /A VAL 2441 /A GLN 2442 /A ARG 2443 /A GLU 2444 /A LEU 2445 /A GLU 2446 /A LEU 2447 /A ASP 2448 /A GLU 2449 /A LEU 2450 /A LEU 2452 /A ARG 2453 /A LEU 2455 /A LYS 2456 /A GLU 2457 /A ASP 2458 /A ARG 2459 /A LYS 2460 /A ARG 2461 /A PHE 2462 /A LEU 2463 /A CYS 2464 /A LYS 2465 /A VAL 2467 /A GLU 2468 /A ASN 2469 /A TYR 2470 /A ILE 2471 /A ASN 2472 /A CYS 2473 /A LEU 2474 /A LEU 2475 /A SER 2476 /A GLU 2478 /A GLU 2479 /A HIS 2480 /A ASP 2481 /A MET 2482 /A TRP 2483 /A VAL 2484 /A PHE 2485 /A ARG 2486 /A LEU 2487 /A CYS 2488 /A SER 2489 /A LEU 2490 /A TRP 2491 /A LEU 2492 /A GLU 2493 /A ASN 2494 /A SER 2495 /A VAL 2497 /A SER 2498 /A GLU 2499 /A VAL 2500 /A ASN 2501 /A MET 2503 /A MET 2504 /A LYS 2505 /A ARG 2506 /A ASP 2507 /A MET 2509 /A LYS 2510 /A ILE 2511 /A PRO 2512 /A THR 2513 /A TYR 2514 /A LYS 2515 /A PHE 2516 /A LEU 2517 /A PRO 2518 /A LEU 2519 /A MET 2520 /A TYR 2521 /A GLN 2522 /A LEU 2523 /A ARG 2526 /A MET 2527 /A LEU 2535 /A PHE 2537 /A HIS 2538 /A GLU 2539 /A VAL 2540 /A LEU 2541 /A ASN 2542 /A ASN 2543 /A LEU 2544 /A ILE 2545 /A SER 2546 /A ARG 2547 /A ILE 2548 /A SER 2549 /A MET 2550 /A ASP 2551 /A HIS 2552 /A PRO 2553 /A HIS 2554 /A HIS 2555 /A THR 2556 /A LEU 2557 /A PHE 2558 /A ILE 2559 /A ILE 2560 /A LEU 2561 /A LEU 2563 /A ASN 2565 /A ASN 2567 /A ARG 2568 /A ASP 2569 /A GLU 2570 /A PHE 2571 /A ASP 2841 Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue HIS (net charge -3) with am1-bcc method 2 tautomers of HIS; charging separately Running ANTECHAMBER command: C:/Program Files/ChimeraX/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\truan\AppData\Local\Temp\tmp7vh_ypsz\ante.in.mol2 -fi mol2 -o C:\Users\truan\AppData\Local\Temp\tmp7vh_ypsz\ante.out.mol2 -fo mol2 -c bcc -nc -3 -j 5 -s 2 -dr n (HIS) `` (HIS) `Welcome to antechamber 20.0: molecular input file processor.` (HIS) `` (HIS) `Info: Finished reading file (C:\Users\truan\AppData\Local\Temp\tmp7vh_ypsz\ante.in.mol2); atoms read (19), bonds read (18).` (HIS) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/bondtype" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `Info: Total number of electrons: 78; net charge: -3` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/am1bcc" -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p "C:/Program Files/ChimeraX/bin/amber20/dat/antechamber/BCCPARM.DAT" -s 2 -j 1` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` Charges for residue HIS determined HIS: number of electrons (52) + formal charge (-3) is odd; cannot compute charges for radical species using AM1-BCC method > close session > open E:/structures/ATM/ATMwATPgS.pdb Summary of feedback from opening E:/structures/ATM/ATMwATPgS.pdb --- warnings | Ignored bad PDB record found on line 23643 HETATM23016 ZN ZN Z23014 163.260 130.189 185.857 1.00143.71 ZN Ignored bad PDB record found on line 23644 HETATM23017 PG AGS P23015 113.188 153.815 218.032 1.00 67.80 P Ignored bad PDB record found on line 23645 HETATM23018 S1G AGS P23015 114.267 155.162 218.936 1.00 67.80 S Ignored bad PDB record found on line 23646 HETATM23019 O2G AGS P23015 113.785 153.530 216.622 1.00 67.80 O Ignored bad PDB record found on line 23647 HETATM23020 O3G AGS P23015 113.194 152.500 218.867 1.00 67.80 O 61 messages similar to the above omitted CONECT record to nonexistent atom: (2928, 23016) CONECT record to nonexistent atom: (2935, 23016) CONECT record to nonexistent atom: (2977, 23016) CONECT record to nonexistent atom: (2983, 23016) CONECT record to nonexistent atom: (10285, 23048) 6 messages similar to the above omitted CONECT record for nonexistent atom: 23016 ATMwATPgS.pdb title: Human ATM kinase with bound ATPyS [more info...] Chain information for ATMwATPgS.pdb #1 --- Chain | Description A B | No description available > show surfaces > coulombic The following heavy (non-hydrogen) atoms are missing, which may result in inaccurate electrostatics: /B VAL 3056 OXT /A VAL 3056 OXT Using Amber 20 recommended default charges and atom types for standard residues Coulombic values for ATMwATPgS.pdb_A SES surface #1.2: minimum, -21.98, mean -1.59, maximum 13.23 Coulombic values for ATMwATPgS.pdb_B SES surface #1.3: minimum, -22.05, mean -1.75, maximum 16.30 To also show corresponding color key, enter the above coulombic command and add key true > close session > open "E:/structures/ATM/ATMcryo monomer.pdb" ATMcryo monomer.pdb title: Monomeric human ATM (Ataxia telangiectasia mutated) kinase [more info...] Chain information for ATMcryo monomer.pdb #1 --- Chain | Description A | No description available > show surfaces > hide cartoons > show surfaces > show cartoons > hide cartoons > coulombic The following residues are missing heavy (non-hydrogen) atoms, which may result in inaccurate electrostatics: /A ASN 6 /A ASP 7 /A LEU 8 /A LEU 9 /A ILE 10 /A CYS 11 /A CYS 12 /A ARG 13 /A GLN 14 /A LEU 15 /A GLU 16 /A HIS 17 /A ASP 18 /A ARG 19 /A THR 21 /A GLU 22 /A ARG 23 /A LYS 24 /A LYS 25 /A GLU 26 /A VAL 27 /A GLU 28 /A LYS 29 /A PHE 30 /A LYS 31 /A ARG 32 /A LEU 33 /A ILE 34 /A ARG 35 /A ASP 36 /A PRO 37 /A GLU 38 /A THR 39 /A ILE 40 /A LYS 41 /A HIS 42 /A LEU 43 /A ASP 44 /A ARG 45 /A HIS 46 /A SER 47 /A ASP 48 /A SER 49 /A LYS 50 /A GLN 51 /A LYS 53 /A TYR 54 /A LEU 55 /A ASN 56 /A TRP 57 /A ASP 58 /A VAL 60 /A PHE 61 /A ARG 62 /A PHE 63 /A LEU 64 /A GLN 65 /A LYS 92 /A LYS 93 /A MET 94 /A GLN 95 /A GLU 96 /A ILE 97 /A SER 98 /A SER 99 /A LEU 100 /A VAL 101 /A LYS 102 /A TYR 103 /A PHE 104 /A ILE 105 /A LYS 106 /A CYS 107 /A ASN 109 /A ARG 110 /A ARG 111 /A PRO 113 /A ARG 114 /A LEU 115 /A LYS 116 /A CYS 117 /A GLN 118 /A GLU 119 /A LEU 120 /A LEU 121 /A ASN 122 /A TYR 123 /A ILE 124 /A MET 125 /A ASP 126 /A THR 127 /A VAL 128 /A LYS 129 /A ASP 130 /A ILE 136 /A TYR 137 /A ASP 140 /A CYS 141 /A SER 142 /A ASN 143 /A ILE 144 /A LEU 145 /A LEU 146 /A LYS 147 /A ASP 148 /A ILE 149 /A LEU 150 /A SER 151 /A VAL 152 /A ARG 153 /A LYS 154 /A TYR 155 /A TRP 156 /A CYS 157 /A GLU 158 /A ILE 159 /A SER 160 /A GLN 161 /A GLN 162 /A GLN 163 /A TRP 164 /A LEU 165 /A GLU 166 /A LEU 167 /A PHE 168 /A SER 169 /A VAL 170 /A TYR 171 /A PHE 172 /A ARG 173 /A LEU 174 /A TYR 175 /A LEU 176 /A LYS 177 /A PRO 178 /A SER 179 /A GLN 180 /A ASP 181 /A VAL 182 /A HIS 183 /A ARG 184 /A VAL 185 /A LEU 186 /A VAL 187 /A ARG 189 /A ILE 190 /A ILE 191 /A HIS 192 /A VAL 194 /A THR 195 /A LYS 196 /A CYS 198 /A CYS 199 /A SER 200 /A ASN 206 /A SER 207 /A LYS 208 /A PHE 209 /A LEU 210 /A ASP 211 /A PHE 212 /A PHE 213 /A SER 214 /A LYS 215 /A ILE 217 /A GLN 218 /A CYS 219 /A ARG 221 /A GLN 222 /A GLU 223 /A LYS 224 /A SER 225 /A SER 226 /A SER 227 /A LEU 229 /A ASN 230 /A HIS 231 /A ILE 232 /A LEU 233 /A LEU 236 /A THR 237 /A ILE 238 /A PHE 239 /A LEU 240 /A LYS 241 /A THR 242 /A LEU 243 /A VAL 245 /A ASN 246 /A PHE 247 /A ARG 248 /A ILE 249 /A ARG 250 /A VAL 251 /A CYS 252 /A GLU 253 /A LEU 254 /A ASP 256 /A GLU 257 /A ILE 258 /A LEU 259 /A PRO 260 /A THR 261 /A LEU 262 /A LEU 263 /A TYR 264 /A ILE 265 /A TRP 266 /A THR 267 /A GLN 268 /A HIS 269 /A ARG 270 /A LEU 271 /A ASN 272 /A ASP 273 /A SER 274 /A LEU 275 /A LYS 276 /A GLU 277 /A VAL 278 /A ILE 279 /A ILE 280 /A GLU 281 /A LEU 282 /A PHE 283 /A SER 305 /A THR 306 /A LYS 307 /A TRP 308 /A ARG 309 /A SER 310 /A ILE 311 /A LEU 312 /A TYR 313 /A ASN 314 /A LEU 315 /A TYR 316 /A ASP 317 /A LEU 318 /A LEU 319 /A VAL 320 /A ASN 321 /A GLU 322 /A ILE 323 /A SER 324 /A PHE 336 /A ARG 337 /A ASN 338 /A ILE 339 /A VAL 341 /A LYS 342 /A GLU 343 /A ASN 344 /A LEU 345 /A ILE 346 /A GLU 347 /A LEU 348 /A MET 349 /A ASP 351 /A ILE 352 /A CYS 353 /A HIS 354 /A GLN 355 /A VAL 356 /A PHE 357 /A PRO 411 /A TRP 412 /A LEU 413 /A GLN 414 /A ILE 415 /A THR 417 /A GLN 418 /A LEU 419 /A ILE 420 /A SER 421 /A LYS 422 /A LEU 432 /A SER 433 /A PRO 434 /A LEU 435 /A LEU 436 /A MET 437 /A ILE 438 /A LEU 439 /A SER 440 /A GLN 441 /A LEU 442 /A LEU 443 /A PRO 444 /A GLN 445 /A GLN 446 /A ARG 447 /A HIS 448 /A GLU 450 /A ARG 451 /A THR 452 /A PRO 453 /A TYR 454 /A VAL 455 /A LEU 456 /A ARG 457 /A CYS 458 /A LEU 459 /A THR 460 /A GLU 461 /A VAL 462 /A LEU 464 /A CYS 465 /A GLN 466 /A ASP 467 /A LYS 468 /A ARG 469 /A SER 470 /A ASN 471 /A LEU 472 /A GLU 473 /A SER 474 /A SER 475 /A GLN 476 /A LYS 477 /A SER 478 /A ASP 479 /A LEU 480 /A LEU 481 /A LYS 482 /A LEU 483 /A TRP 484 /A ASN 485 /A LYS 486 /A ILE 487 /A TRP 488 /A CYS 489 /A ILE 490 /A THR 491 /A PHE 492 /A ARG 493 /A ILE 495 /A SER 496 /A SER 497 /A GLU 498 /A GLN 499 /A ILE 500 /A GLN 501 /A GLU 503 /A ASN 504 /A PHE 505 /A LEU 507 /A LEU 508 /A ILE 511 /A ILE 512 /A GLN 513 /A SER 515 /A LEU 516 /A VAL 517 /A GLU 518 /A VAL 519 /A ASP 520 /A ARG 521 /A GLU 522 /A PHE 523 /A TRP 524 /A LYS 525 /A LEU 526 /A PHE 527 /A THR 528 /A SER 530 /A CYS 532 /A ARG 533 /A VAL 539 /A CYS 540 /A CYS 541 /A LEU 542 /A THR 543 /A LEU 544 /A LEU 546 /A THR 547 /A THR 548 /A SER 549 /A VAL 555 /A LYS 556 /A MET 557 /A ILE 559 /A GLU 560 /A GLN 561 /A ASN 562 /A MET 563 /A CYS 564 /A GLU 565 /A VAL 566 /A ASN 567 /A ARG 568 /A ILE 576 /A MET 577 /A LYS 578 /A TRP 579 /A LEU 580 /A LEU 581 /A PHE 582 /A TYR 583 /A GLN 584 /A LEU 585 /A GLU 586 /A ASP 588 /A PHE 603 /A PRO 604 /A HIS 605 /A LEU 606 /A VAL 607 /A LEU 608 /A GLU 609 /A LYS 610 /A ILE 611 /A LEU 612 /A VAL 613 /A SER 614 /A LEU 615 /A THR 616 /A MET 617 /A LYS 618 /A ASN 619 /A CYS 620 /A LYS 621 /A MET 624 /A ASN 625 /A PHE 626 /A PHE 627 /A GLN 628 /A SER 629 /A VAL 630 /A PRO 631 /A GLU 632 /A CYS 633 /A GLU 634 /A HIS 635 /A HIS 636 /A GLN 637 /A LYS 638 /A ASP 639 /A LYS 640 /A GLU 641 /A GLU 642 /A LEU 643 /A SER 644 /A PHE 645 /A SER 646 /A GLU 647 /A VAL 648 /A GLU 649 /A GLU 650 /A LEU 651 /A PHE 652 /A LEU 653 /A GLN 654 /A THR 655 /A THR 656 /A PHE 657 /A ASP 658 /A LYS 659 /A MET 660 /A ASP 661 /A PHE 662 /A PHE 680 /A SER 681 /A VAL 682 /A HIS 683 /A GLN 684 /A ASN 685 /A LEU 686 /A LYS 687 /A GLU 688 /A SER 689 /A LEU 690 /A ASP 691 /A ARG 692 /A CYS 693 /A LEU 694 /A LEU 695 /A LEU 697 /A SER 698 /A GLU 699 /A GLN 700 /A LEU 701 /A LEU 702 /A ASN 703 /A ASN 704 /A TYR 705 /A SER 706 /A SER 707 /A GLU 708 /A ILE 709 /A THR 710 /A ASN 711 /A SER 712 /A GLU 713 /A THR 714 /A LEU 715 /A VAL 716 /A ARG 717 /A CYS 718 /A SER 719 /A ARG 720 /A LEU 721 /A LEU 722 /A VAL 723 /A VAL 725 /A LEU 726 /A CYS 728 /A TYR 729 /A CYS 730 /A TYR 731 /A MET 732 /A VAL 734 /A ILE 735 /A GLU 737 /A GLU 738 /A GLU 739 /A TYR 741 /A LYS 742 /A SER 743 /A GLU 744 /A LEU 745 /A PHE 746 /A GLN 747 /A LYS 748 /A LYS 750 /A SER 751 /A LEU 752 /A MET 753 /A GLN 754 /A CYS 755 /A GLU 758 /A SER 759 /A ILE 760 /A THR 761 /A LEU 762 /A PHE 763 /A LYS 764 /A PHE 830 /A ASP 831 /A ARG 832 /A GLU 834 /A VAL 835 /A GLU 836 /A SER 837 /A MET 838 /A GLU 839 /A ASP 840 /A ASP 841 /A THR 842 /A ASN 843 /A ASN 845 /A LEU 846 /A MET 847 /A GLU 848 /A VAL 849 /A GLU 850 /A ASP 851 /A GLN 852 /A SER 853 /A SER 854 /A MET 855 /A ASN 856 /A LEU 857 /A PHE 858 /A ASN 859 /A ASP 860 /A TYR 861 /A PRO 872 /A GLU 874 /A SER 875 /A GLN 876 /A SER 877 /A THR 878 /A ILE 879 /A ILE 882 /A ASN 883 /A PRO 884 /A LEU 885 /A GLU 887 /A GLU 888 /A TYR 889 /A LEU 890 /A ASP 922 /A ILE 923 /A ARG 924 /A ARG 925 /A LYS 926 /A LEU 927 /A LEU 928 /A MET 929 /A LEU 930 /A ILE 931 /A ASP 932 /A SER 933 /A PRO 938 /A THR 939 /A LYS 940 /A SER 941 /A LEU 942 /A HIS 943 /A LEU 944 /A HIS 945 /A MET 946 /A TYR 947 /A LEU 948 /A MET 949 /A LEU 950 /A LEU 951 /A LYS 952 /A GLU 953 /A LEU 954 /A PRO 955 /A GLU 957 /A GLU 958 /A TYR 959 /A PRO 960 /A LEU 961 /A PRO 962 /A MET 963 /A GLU 964 /A ASP 965 /A VAL 966 /A LEU 967 /A GLU 968 /A LEU 969 /A LEU 970 /A LYS 971 /A PRO 972 /A LEU 973 /A SER 974 /A ASN 975 /A VAL 976 /A CYS 977 /A SER 978 /A LEU 979 /A TYR 980 /A ARG 981 /A ARG 982 /A ASP 983 /A GLN 984 /A ASP 985 /A VAL 986 /A CYS 987 /A LYS 988 /A THR 989 /A ILE 990 /A LEU 991 /A ASN 992 /A HIS 993 /A VAL 994 /A LEU 995 /A HIS 996 /A VAL 997 /A VAL 998 /A LYS 999 /A ASN 1000 /A LEU 1001 /A GLN 1003 /A SER 1004 /A ASN 1005 /A MET 1006 /A ASP 1007 /A SER 1008 /A GLU 1009 /A ASN 1010 /A THR 1011 /A ARG 1012 /A ASP 1013 /A GLN 1015 /A GLN 1017 /A PHE 1018 /A LEU 1019 /A THR 1020 /A VAL 1021 /A ILE 1022 /A PHE 1025 /A TRP 1026 /A HIS 1027 /A LEU 1028 /A THR 1029 /A LYS 1030 /A GLU 1031 /A ARG 1032 /A LYS 1033 /A TYR 1034 /A ILE 1035 /A PHE 1036 /A SER 1037 /A VAL 1038 /A ARG 1039 /A MET 1040 /A LEU 1042 /A VAL 1043 /A ASN 1044 /A CYS 1045 /A LEU 1046 /A LYS 1047 /A THR 1048 /A LEU 1049 /A LEU 1050 /A GLU 1051 /A ASP 1053 /A PRO 1054 /A TYR 1055 /A SER 1056 /A LYS 1057 /A TRP 1058 /A ILE 1060 /A LEU 1061 /A ASN 1062 /A VAL 1063 /A MET 1064 /A LYS 1066 /A ASP 1067 /A PHE 1068 /A PRO 1069 /A VAL 1070 /A ASN 1071 /A GLU 1072 /A VAL 1073 /A PHE 1074 /A THR 1075 /A GLN 1076 /A PHE 1077 /A LEU 1078 /A ASP 1080 /A ASN 1081 /A HIS 1082 /A HIS 1083 /A GLN 1084 /A VAL 1085 /A ARG 1086 /A MET 1087 /A LEU 1088 /A GLU 1091 /A SER 1092 /A ILE 1093 /A ASP 1103 /A SER 1104 /A SER 1105 /A ARG 1106 /A LEU 1107 /A LEU 1108 /A LYS 1109 /A LEU 1111 /A PRO 1112 /A LEU 1113 /A LYS 1114 /A LEU 1115 /A GLN 1116 /A GLN 1117 /A THR 1118 /A PHE 1120 /A GLU 1121 /A ASN 1122 /A TYR 1124 /A LEU 1125 /A LYS 1126 /A GLN 1128 /A GLU 1129 /A MET 1131 /A ARG 1132 /A GLU 1133 /A MET 1134 /A SER 1135 /A HIS 1136 /A SER 1137 /A GLU 1139 /A ASN 1140 /A PRO 1141 /A GLU 1142 /A THR 1143 /A LEU 1144 /A ASP 1145 /A GLU 1146 /A ILE 1147 /A TYR 1148 /A ASN 1149 /A ARG 1150 /A LYS 1151 /A SER 1152 /A VAL 1153 /A LEU 1154 /A LEU 1155 /A THR 1156 /A LEU 1157 /A ILE 1158 /A VAL 1160 /A VAL 1161 /A LEU 1162 /A SER 1163 /A CYS 1164 /A SER 1165 /A PRO 1166 /A ILE 1167 /A CYS 1168 /A GLU 1169 /A LYS 1170 /A GLN 1171 /A LEU 1173 /A PHE 1174 /A LEU 1176 /A CYS 1177 /A LYS 1178 /A SER 1179 /A VAL 1180 /A LYS 1181 /A GLU 1182 /A ASN 1183 /A HIS 1188 /A LEU 1189 /A VAL 1190 /A LYS 1191 /A LYS 1192 /A VAL 1193 /A LEU 1194 /A GLU 1195 /A LYS 1196 /A VAL 1197 /A SER 1198 /A GLU 1199 /A THR 1200 /A PHE 1201 /A TYR 1203 /A ARG 1204 /A ARG 1205 /A LEU 1206 /A GLU 1207 /A ASP 1208 /A PHE 1209 /A MET 1210 /A SER 1212 /A HIS 1213 /A LEU 1214 /A ASP 1215 /A TYR 1216 /A LEU 1217 /A VAL 1218 /A LEU 1219 /A GLU 1220 /A TRP 1221 /A LEU 1222 /A PHE 1236 /A ILE 1237 /A LEU 1238 /A LEU 1239 /A ASN 1240 /A TYR 1241 /A THR 1242 /A ASN 1243 /A ILE 1244 /A GLU 1245 /A ASP 1246 /A PHE 1247 /A TYR 1248 /A ARG 1249 /A SER 1250 /A CYS 1251 /A TYR 1252 /A LYS 1253 /A VAL 1254 /A LEU 1255 /A ILE 1256 /A PRO 1257 /A HIS 1258 /A LEU 1259 /A VAL 1260 /A ILE 1261 /A ARG 1262 /A SER 1263 /A HIS 1264 /A PHE 1265 /A ASP 1266 /A GLU 1267 /A VAL 1268 /A LYS 1269 /A SER 1270 /A ILE 1271 /A ASN 1273 /A GLN 1274 /A ILE 1275 /A GLN 1276 /A GLU 1277 /A ASP 1278 /A TRP 1279 /A LYS 1280 /A SER 1281 /A LEU 1282 /A LEU 1283 /A THR 1284 /A ASP 1285 /A CYS 1286 /A PHE 1287 /A PRO 1288 /A LYS 1289 /A ILE 1290 /A LEU 1291 /A VAL 1292 /A ASN 1293 /A ILE 1294 /A LEU 1295 /A PRO 1296 /A TYR 1297 /A PHE 1298 /A TYR 1300 /A GLU 1301 /A THR 1303 /A ARG 1304 /A ASP 1305 /A SER 1306 /A MET 1308 /A GLN 1310 /A GLN 1311 /A ARG 1312 /A GLU 1313 /A THR 1314 /A THR 1316 /A PRO 1341 /A GLU 1342 /A ILE 1343 /A VAL 1344 /A VAL 1345 /A GLU 1346 /A LEU 1347 /A LEU 1348 /A MET 1349 /A THR 1350 /A LEU 1351 /A HIS 1352 /A GLU 1353 /A PRO 1354 /A ASN 1356 /A SER 1357 /A SER 1358 /A LEU 1365 /A CYS 1366 /A ASP 1367 /A PHE 1368 /A SER 1369 /A ASP 1371 /A LEU 1372 /A ASP 1373 /A PRO 1374 /A PRO 1378 /A PRO 1379 /A HIS 1380 /A PHE 1381 /A PRO 1382 /A SER 1383 /A HIS 1384 /A VAL 1385 /A ILE 1386 /A LYS 1387 /A THR 1389 /A ARG 2436 /A TYR 2437 /A THR 2438 /A VAL 2439 /A LYS 2440 /A VAL 2441 /A GLN 2442 /A ARG 2443 /A GLU 2444 /A LEU 2445 /A GLU 2446 /A LEU 2447 /A ASP 2448 /A GLU 2449 /A LEU 2450 /A LEU 2452 /A ARG 2453 /A LEU 2455 /A LYS 2456 /A GLU 2457 /A ASP 2458 /A ARG 2459 /A LYS 2460 /A ARG 2461 /A PHE 2462 /A LEU 2463 /A CYS 2464 /A LYS 2465 /A VAL 2467 /A GLU 2468 /A ASN 2469 /A TYR 2470 /A ILE 2471 /A ASN 2472 /A CYS 2473 /A LEU 2474 /A LEU 2475 /A SER 2476 /A GLU 2478 /A GLU 2479 /A HIS 2480 /A ASP 2481 /A MET 2482 /A TRP 2483 /A VAL 2484 /A PHE 2485 /A ARG 2486 /A LEU 2487 /A CYS 2488 /A SER 2489 /A LEU 2490 /A TRP 2491 /A LEU 2492 /A GLU 2493 /A ASN 2494 /A SER 2495 /A VAL 2497 /A SER 2498 /A GLU 2499 /A VAL 2500 /A ASN 2501 /A MET 2503 /A MET 2504 /A LYS 2505 /A ARG 2506 /A ASP 2507 /A MET 2509 /A LYS 2510 /A ILE 2511 /A PRO 2512 /A THR 2513 /A TYR 2514 /A LYS 2515 /A PHE 2516 /A LEU 2517 /A PRO 2518 /A LEU 2519 /A MET 2520 /A TYR 2521 /A GLN 2522 /A LEU 2523 /A ARG 2526 /A MET 2527 /A LEU 2535 /A PHE 2537 /A HIS 2538 /A GLU 2539 /A VAL 2540 /A LEU 2541 /A ASN 2542 /A ASN 2543 /A LEU 2544 /A ILE 2545 /A SER 2546 /A ARG 2547 /A ILE 2548 /A SER 2549 /A MET 2550 /A ASP 2551 /A HIS 2552 /A PRO 2553 /A HIS 2554 /A HIS 2555 /A THR 2556 /A LEU 2557 /A PHE 2558 /A ILE 2559 /A ILE 2560 /A LEU 2561 /A LEU 2563 /A ASN 2565 /A ASN 2567 /A ARG 2568 /A ASP 2569 /A GLU 2570 /A PHE 2571 /A ASP 2841 Using Amber 20 recommended default charges and atom types for standard residues Assigning partial charges to residue HIS (net charge -3) with am1-bcc method 2 tautomers of HIS; charging separately Running ANTECHAMBER command: C:/Program Files/ChimeraX/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i C:\Users\truan\AppData\Local\Temp\tmp68fjwpes\ante.in.mol2 -fi mol2 -o C:\Users\truan\AppData\Local\Temp\tmp68fjwpes\ante.out.mol2 -fo mol2 -c bcc -nc -3 -j 5 -s 2 -dr n (HIS) `` (HIS) `Welcome to antechamber 20.0: molecular input file processor.` (HIS) `` (HIS) `Info: Finished reading file (C:\Users\truan\AppData\Local\Temp\tmp68fjwpes\ante.in.mol2); atoms read (19), bonds read (18).` (HIS) `Info: Determining atomic numbers from atomic symbols which are case sensitive.` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/bondtype" -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/atomtype" -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `Info: Total number of electrons: 78; net charge: -3` (HIS) `` (HIS) `Running: "C:/Program Files/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out` (HIS) `bash.exe: warning: could not find /tmp, please create!` (HIS) `/usr/bin/antechamber: Fatal Error!` (HIS) `Cannot properly run ""C:/Program Files/ChimeraX/bin/amber20/bin/sqm" -O -i sqm.in -o sqm.out".` Contents of sqm.out: -------------------------------------------------------- AMBER SQM VERSION 19 By Ross C. Walker, Michael F. Crowley, Scott Brozell, Tim Giese, Andreas W. Goetz, Tai-Sung Lee and David A. Case -------------------------------------------------------- -------------------------------------------------------------------------------- QM CALCULATION INFO -------------------------------------------------------------------------------- | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 29 | QMMM: *** Selected Hamiltonian *** | QMMM: AM1 | QMMM: *** Parameter sets in use *** | QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: *** SCF convergence criteria *** | QMMM: Energy change : 0.1D-07 kcal/mol | QMMM: Error matrix |FP-PF| : 0.1D+00 au | QMMM: Density matrix change : 0.5D-05 | QMMM: Maximum number of SCF cycles : 1000 | QMMM: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is in use. | QMMM: | QMMM: Timing diagonalization routines: | QMMM: norbs = 49 | QMMM: diag iterations used for timing = 20 | QMMM: | QMMM: Internal diag routine = 0.005154 seconds | QMMM: Dspev diag routine = 0.005942 seconds | QMMM: Dspevd diag routine = 0.004921 seconds | QMMM: Dspevx diag routine = 0.023970 seconds | QMMM: Dsyev diag routine = 0.006625 seconds | QMMM: Dsyevd diag routine = 0.006013 seconds | QMMM: Dsyevr diag routine = 0.006330 seconds | QMMM: | QMMM: Pseudo diag routine = 0.001496 seconds | QMMM: | QMMM: Using dspevd routine (diag_routine=3). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 N 168.6760 136.8290 210.7510 QMMM: 2 2 C 169.4840 135.6350 210.9770 QMMM: 3 3 C 168.9260 134.4450 210.2090 QMMM: 4 4 O 169.6870 133.6440 209.6580 QMMM: 5 5 C 169.5620 135.3180 212.4700 QMMM: 6 6 H 168.1690 137.2470 211.5180 QMMM: 7 7 H 170.4940 135.8320 210.6160 QMMM: 8 8 C 168.6050 137.3710 209.5320 QMMM: 9 9 C 167.6660 138.5420 209.3250 QMMM: 10 10 H 168.2210 139.4840 209.4470 QMMM: 11 11 H 166.8540 138.4960 210.0660 QMMM: 12 12 H 167.2400 138.4960 208.3120 QMMM: 13 13 N 167.5980 134.3180 210.1500 QMMM: 14 14 C 167.0010 133.2400 209.3680 QMMM: 15 15 H 166.3860 133.6680 208.5620 QMMM: 16 16 H 167.7980 132.6200 208.9310 QMMM: 17 17 H 166.3700 132.6190 210.0210 QMMM: 18 18 O 169.2630 136.9400 208.5770 QMMM: 19 19 H 167.0060 134.9680 210.6470 -------------------------------------------------------------------------------- RESULTS -------------------------------------------------------------------------------- iter sqm energy rms gradient ---- ------------------- ----------------------- xmin 10 291.4209 kcal/mol 31.9782 kcal/(mol*A) xmin 20 171.1667 kcal/mol 6.7957 kcal/(mol*A) xmin 30 127.3435 kcal/mol 3.5544 kcal/(mol*A) xmin 40 105.8525 kcal/mol 4.1499 kcal/(mol*A) xmin 50 92.4344 kcal/mol 4.2417 kcal/(mol*A) xmin 60 82.5630 kcal/mol 5.2712 kcal/(mol*A) xmin 70 75.0938 kcal/mol 4.5340 kcal/(mol*A) xmin 80 69.0409 kcal/mol 3.8448 kcal/(mol*A) xmin 90 64.3019 kcal/mol 4.4375 kcal/(mol*A) xmin 100 60.6368 kcal/mol 5.7138 kcal/(mol*A) xmin 110 57.0817 kcal/mol 4.0994 kcal/(mol*A) xmin 120 54.1206 kcal/mol 4.2064 kcal/(mol*A) xmin 130 51.8495 kcal/mol 2.4181 kcal/(mol*A) xmin 140 49.8061 kcal/mol 2.2220 kcal/(mol*A) xmin 150 47.8503 kcal/mol 2.0339 kcal/(mol*A) xmin 160 46.1002 kcal/mol 2.5256 kcal/(mol*A) xmin 170 43.8285 kcal/mol 2.6246 kcal/(mol*A) xmin 180 42.6615 kcal/mol 0.5424 kcal/(mol*A) xmin 190 41.5993 kcal/mol 0.6429 kcal/(mol*A) xmin 200 40.3952 kcal/mol 0.9503 kcal/(mol*A) xmin 210 39.3036 kcal/mol 1.3393 kcal/(mol*A) xmin 220 38.3671 kcal/mol 2.3708 kcal/(mol*A) xmin 230 37.5498 kcal/mol 3.1238 kcal/(mol*A) xmin 240 36.8191 kcal/mol 3.5462 kcal/(mol*A) xmin 250 36.1526 kcal/mol 3.7001 kcal/(mol*A) xmin 260 35.5358 kcal/mol 3.6750 kcal/(mol*A) xmin 270 34.9582 kcal/mol 3.5570 kcal/(mol*A) xmin 280 34.4107 kcal/mol 3.4056 kcal/(mol*A) xmin 290 33.8855 kcal/mol 3.2480 kcal/(mol*A) xmin 300 33.3772 kcal/mol 3.0899 kcal/(mol*A) xmin 310 32.8836 kcal/mol 2.9304 kcal/(mol*A) xmin 320 32.4056 kcal/mol 2.7694 kcal/(mol*A) xmin 330 31.9455 kcal/mol 2.6093 kcal/(mol*A) xmin 340 31.5057 kcal/mol 2.4535 kcal/(mol*A) xmin 350 31.0876 kcal/mol 2.3047 kcal/(mol*A) xmin 360 30.5896 kcal/mol 1.6835 kcal/(mol*A) xmin 370 30.2848 kcal/mol 1.8960 kcal/(mol*A) xmin 380 29.8956 kcal/mol 1.5211 kcal/(mol*A) xmin 390 29.5421 kcal/mol 2.0781 kcal/(mol*A) xmin 400 29.1247 kcal/mol 0.8987 kcal/(mol*A) xmin 410 28.8633 kcal/mol 1.0722 kcal/(mol*A) xmin 420 28.6226 kcal/mol 1.2244 kcal/(mol*A) xmin 430 28.3937 kcal/mol 1.4683 kcal/(mol*A) xmin 440 28.1777 kcal/mol 1.2926 kcal/(mol*A) xmin 450 27.9626 kcal/mol 1.1830 kcal/(mol*A) xmin 460 27.7587 kcal/mol 1.0988 kcal/(mol*A) xmin 470 27.5610 kcal/mol 0.9873 kcal/(mol*A) xmin 480 27.3694 kcal/mol 1.1664 kcal/(mol*A) xmin 490 27.1749 kcal/mol 1.5466 kcal/(mol*A) xmin 500 26.9957 kcal/mol 0.5732 kcal/(mol*A) xmin 510 26.8169 kcal/mol 0.7149 kcal/(mol*A) xmin 520 26.6768 kcal/mol 0.4453 kcal/(mol*A) xmin 530 26.5102 kcal/mol 0.5743 kcal/(mol*A) xmin 540 26.4086 kcal/mol 0.3458 kcal/(mol*A) xmin 550 26.3050 kcal/mol 0.3456 kcal/(mol*A) xmin 560 26.1883 kcal/mol 0.6452 kcal/(mol*A) xmin 570 26.0942 kcal/mol 0.5290 kcal/(mol*A) xmin 580 26.0181 kcal/mol 0.2651 kcal/(mol*A) xmin 590 25.9105 kcal/mol 0.3684 kcal/(mol*A) xmin 600 25.8274 kcal/mol 0.4426 kcal/(mol*A) xmin 610 25.7442 kcal/mol 0.3873 kcal/(mol*A) xmin 620 25.6647 kcal/mol 0.3506 kcal/(mol*A) xmin 630 25.5865 kcal/mol 0.3853 kcal/(mol*A) xmin 640 25.4932 kcal/mol 0.2723 kcal/(mol*A) xmin 650 25.4020 kcal/mol 0.3355 kcal/(mol*A) xmin 660 25.3249 kcal/mol 0.5589 kcal/(mol*A) xmin 670 25.2337 kcal/mol 0.2225 kcal/(mol*A) xmin 680 25.1602 kcal/mol 0.3379 kcal/(mol*A) xmin 690 25.0731 kcal/mol 0.2375 kcal/(mol*A) xmin 700 25.0045 kcal/mol 0.2996 kcal/(mol*A) xmin 710 24.9366 kcal/mol 0.2758 kcal/(mol*A) xmin 720 24.8550 kcal/mol 0.3166 kcal/(mol*A) xmin 730 24.7902 kcal/mol 0.2321 kcal/(mol*A) xmin 740 24.7125 kcal/mol 0.2707 kcal/(mol*A) xmin 750 24.6367 kcal/mol 0.2615 kcal/(mol*A) xmin 760 24.5600 kcal/mol 0.2277 kcal/(mol*A) xmin 770 24.4869 kcal/mol 0.4300 kcal/(mol*A) xmin 780 24.4126 kcal/mol 0.2198 kcal/(mol*A) xmin 790 24.3416 kcal/mol 0.3564 kcal/(mol*A) xmin 800 24.2718 kcal/mol 0.2860 kcal/(mol*A) xmin 810 24.2029 kcal/mol 0.3679 kcal/(mol*A) xmin 820 24.1353 kcal/mol 0.2644 kcal/(mol*A) xmin 830 24.0800 kcal/mol 0.1991 kcal/(mol*A) xmin 840 24.0263 kcal/mol 0.1984 kcal/(mol*A) xmin 850 23.9623 kcal/mol 0.4031 kcal/(mol*A) xmin 860 23.9094 kcal/mol 0.2929 kcal/(mol*A) xmin 870 23.8563 kcal/mol 0.1837 kcal/(mol*A) xmin 880 23.7951 kcal/mol 0.2588 kcal/(mol*A) xmin 890 23.7450 kcal/mol 0.1871 kcal/(mol*A) xmin 900 23.6853 kcal/mol 0.3425 kcal/(mol*A) xmin 910 23.6261 kcal/mol 0.2761 kcal/(mol*A) xmin 920 23.5781 kcal/mol 0.2607 kcal/(mol*A) xmin 930 23.5304 kcal/mol 0.2239 kcal/(mol*A) xmin 940 23.4738 kcal/mol 0.2607 kcal/(mol*A) xmin 950 23.4178 kcal/mol 0.2204 kcal/(mol*A) xmin 960 23.3627 kcal/mol 0.2792 kcal/(mol*A) xmin 970 23.3082 kcal/mol 0.2280 kcal/(mol*A) xmin 980 23.2546 kcal/mol 0.2862 kcal/(mol*A) xmin 990 23.2017 kcal/mol 0.2316 kcal/(mol*A) xmin 1000 23.1496 kcal/mol 0.2904 kcal/(mol*A) xmin 1010 23.0981 kcal/mol 0.2338 kcal/(mol*A) xmin 1020 23.0475 kcal/mol 0.2932 kcal/(mol*A) xmin 1030 22.9975 kcal/mol 0.2353 kcal/(mol*A) xmin 1040 22.9483 kcal/mol 0.2953 kcal/(mol*A) xmin 1050 22.8996 kcal/mol 0.2364 kcal/(mol*A) xmin 1060 22.8518 kcal/mol 0.2969 kcal/(mol*A) xmin 1070 22.8045 kcal/mol 0.2374 kcal/(mol*A) xmin 1080 22.7579 kcal/mol 0.2984 kcal/(mol*A) xmin 1090 22.7119 kcal/mol 0.2382 kcal/(mol*A) xmin 1100 22.6666 kcal/mol 0.2998 kcal/(mol*A) xmin 1110 22.6219 kcal/mol 0.2390 kcal/(mol*A) xmin 1120 22.5778 kcal/mol 0.3011 kcal/(mol*A) xmin 1130 22.5342 kcal/mol 0.2398 kcal/(mol*A) xmin 1140 22.4913 kcal/mol 0.3024 kcal/(mol*A) xmin 1150 22.4488 kcal/mol 0.2405 kcal/(mol*A) xmin 1160 22.4071 kcal/mol 0.3038 kcal/(mol*A) xmin 1170 22.3657 kcal/mol 0.2413 kcal/(mol*A) xmin 1180 22.3250 kcal/mol 0.3051 kcal/(mol*A) xmin 1190 22.2847 kcal/mol 0.2420 kcal/(mol*A) xmin 1200 22.2451 kcal/mol 0.3065 kcal/(mol*A) xmin 1210 22.2058 kcal/mol 0.2428 kcal/(mol*A) xmin 1220 22.1672 kcal/mol 0.3079 kcal/(mol*A) xmin 1230 22.1289 kcal/mol 0.2436 kcal/(mol*A) xmin 1240 22.0912 kcal/mol 0.3093 kcal/(mol*A) xmin 1250 22.0539 kcal/mol 0.2444 kcal/(mol*A) xmin 1260 22.0171 kcal/mol 0.3108 kcal/(mol*A) xmin 1270 21.9807 kcal/mol 0.2452 kcal/(mol*A) xmin 1280 21.9449 kcal/mol 0.3122 kcal/(mol*A) xmin 1290 21.9094 kcal/mol 0.2461 kcal/(mol*A) xmin 1300 21.8744 kcal/mol 0.3138 kcal/(mol*A) xmin 1310 21.8397 kcal/mol 0.2469 kcal/(mol*A) xmin 1320 21.8056 kcal/mol 0.3153 kcal/(mol*A) xmin 1330 21.7718 kcal/mol 0.2478 kcal/(mol*A) xmin 1340 21.7385 kcal/mol 0.3169 kcal/(mol*A) xmin 1350 21.7054 kcal/mol 0.2486 kcal/(mol*A) xmin 1360 21.6729 kcal/mol 0.3185 kcal/(mol*A) xmin 1370 21.6407 kcal/mol 0.2495 kcal/(mol*A) xmin 1380 21.6086 kcal/mol 0.3444 kcal/(mol*A) xmin 1390 21.5769 kcal/mol 0.2534 kcal/(mol*A) xmin 1400 21.5453 kcal/mol 0.2927 kcal/(mol*A) xmin 1410 21.5183 kcal/mol 0.1902 kcal/(mol*A) xmin 1420 21.4874 kcal/mol 0.2538 kcal/(mol*A) xmin 1430 21.4568 kcal/mol 0.2279 kcal/(mol*A) xmin 1440 21.4195 kcal/mol 0.8308 kcal/(mol*A) xmin 1450 21.3833 kcal/mol 0.8434 kcal/(mol*A) xmin 1460 21.3317 kcal/mol 0.4504 kcal/(mol*A) xmin 1470 21.2985 kcal/mol 0.3199 kcal/(mol*A) xmin 1480 21.2601 kcal/mol 0.2763 kcal/(mol*A) xmin 1490 21.2287 kcal/mol 0.2417 kcal/(mol*A) xmin 1500 21.2096 kcal/mol 0.1397 kcal/(mol*A) xmin 1510 21.1799 kcal/mol 0.1691 kcal/(mol*A) xmin 1520 21.1524 kcal/mol 0.1150 kcal/(mol*A) xmin 1530 21.1304 kcal/mol 0.1272 kcal/(mol*A) xmin 1540 21.1090 kcal/mol 0.2065 kcal/(mol*A) xmin 1550 21.0922 kcal/mol 0.1388 kcal/(mol*A) xmin 1560 21.0704 kcal/mol 0.1138 kcal/(mol*A) xmin 1570 21.0540 kcal/mol 0.0788 kcal/(mol*A) xmin 1580 21.0332 kcal/mol 0.1064 kcal/(mol*A) xmin 1590 21.0169 kcal/mol 0.1257 kcal/(mol*A) xmin 1600 20.9919 kcal/mol 0.1685 kcal/(mol*A) xmin 1610 20.9760 kcal/mol 0.0848 kcal/(mol*A) xmin 1620 20.9557 kcal/mol 0.1684 kcal/(mol*A) xmin 1630 20.9402 kcal/mol 0.0822 kcal/(mol*A) xmin 1640 20.9249 kcal/mol 0.0822 kcal/(mol*A) xmin 1650 20.9097 kcal/mol 0.0785 kcal/(mol*A) xmin 1660 20.8990 kcal/mol 0.2367 kcal/(mol*A) xmin 1670 20.8838 kcal/mol 0.0838 kcal/(mol*A) xmin 1680 20.8731 kcal/mol 0.1487 kcal/(mol*A) xmin 1690 20.8420 kcal/mol 1.1490 kcal/(mol*A) xmin 1700 20.8168 kcal/mol 1.8553 kcal/(mol*A) xmin 1710 20.7642 kcal/mol 0.2419 kcal/(mol*A) xmin 1720 20.7451 kcal/mol 0.2091 kcal/(mol*A) xmin 1730 20.7270 kcal/mol 0.1199 kcal/(mol*A) xmin 1740 20.7087 kcal/mol 0.1002 kcal/(mol*A) xmin 1750 20.6870 kcal/mol 0.1300 kcal/(mol*A) xmin 1760 20.6652 kcal/mol 0.1348 kcal/(mol*A) xmin 1770 20.6441 kcal/mol 0.3301 kcal/(mol*A) xmin 1780 20.6225 kcal/mol 0.1748 kcal/(mol*A) xmin 1790 20.6012 kcal/mol 0.1669 kcal/(mol*A) xmin 1800 20.5840 kcal/mol 0.1985 kcal/(mol*A) xmin 1810 20.5670 kcal/mol 0.1936 kcal/(mol*A) xmin 1820 20.5500 kcal/mol 0.1637 kcal/(mol*A) xmin 1830 20.5368 kcal/mol 0.2026 kcal/(mol*A) xmin 1840 20.5198 kcal/mol 0.1144 kcal/(mol*A) xmin 1850 20.5063 kcal/mol 0.1124 kcal/(mol*A) xmin 1860 20.4893 kcal/mol 0.1580 kcal/(mol*A) xmin 1870 20.4760 kcal/mol 0.1470 kcal/(mol*A) xmin 1880 20.4598 kcal/mol 0.0991 kcal/(mol*A) xmin 1890 20.4437 kcal/mol 0.3366 kcal/(mol*A) xmin 1900 20.4336 kcal/mol 0.2073 kcal/(mol*A) xmin 1910 20.4209 kcal/mol 0.1630 kcal/(mol*A) xmin 1920 20.4050 kcal/mol 0.2257 kcal/(mol*A) xmin 1930 20.3924 kcal/mol 0.2263 kcal/(mol*A) xmin 1940 20.3795 kcal/mol 0.1432 kcal/(mol*A) xmin 1950 20.3672 kcal/mol 0.1760 kcal/(mol*A) xmin 1960 20.3517 kcal/mol 0.2466 kcal/(mol*A) xmin 1970 20.3395 kcal/mol 0.3492 kcal/(mol*A) xmin 1980 20.3271 kcal/mol 0.3430 kcal/(mol*A) xmin 1990 20.3143 kcal/mol 0.0863 kcal/(mol*A) xmin 2000 20.3026 kcal/mol 0.3758 kcal/(mol*A) xmin 2010 20.2904 kcal/mol 0.3391 kcal/(mol*A) xmin 2020 20.2784 kcal/mol 0.3320 kcal/(mol*A) xmin 2030 20.2693 kcal/mol 0.1918 kcal/(mol*A) xmin 2040 20.2545 kcal/mol 0.3561 kcal/(mol*A) xmin 2050 20.2420 kcal/mol 0.0843 kcal/(mol*A) xmin 2060 20.2303 kcal/mol 0.0837 kcal/(mol*A) xmin 2070 20.2186 kcal/mol 0.1522 kcal/(mol*A) xmin 2080 20.2069 kcal/mol 0.0778 kcal/(mol*A) xmin 2090 20.1920 kcal/mol 0.1892 kcal/(mol*A) xmin 2100 20.1805 kcal/mol 0.0859 kcal/(mol*A) xmin 2110 20.1689 kcal/mol 0.0795 kcal/(mol*A) xmin 2120 20.1576 kcal/mol 0.1255 kcal/(mol*A) xmin 2130 20.1464 kcal/mol 0.0811 kcal/(mol*A) xmin 2140 20.1324 kcal/mol 0.1990 kcal/(mol*A) xmin 2150 20.1212 kcal/mol 0.0951 kcal/(mol*A) xmin 2160 20.1049 kcal/mol 0.3121 kcal/(mol*A) xmin 2170 20.0933 kcal/mol 0.0933 kcal/(mol*A) xmin 2180 20.0766 kcal/mol 0.1669 kcal/(mol*A) xmin 2190 20.0626 kcal/mol 0.1996 kcal/(mol*A) xmin 2200 20.0459 kcal/mol 0.1362 kcal/(mol*A) xmin 2210 20.0348 kcal/mol 0.1097 kcal/(mol*A) xmin 2220 20.0182 kcal/mol 0.1780 kcal/(mol*A) xmin 2230 20.0049 kcal/mol 0.2011 kcal/(mol*A) xmin 2240 19.9910 kcal/mol 0.1225 kcal/(mol*A) xmin 2250 19.9777 kcal/mol 0.1281 kcal/(mol*A) xmin 2260 19.9624 kcal/mol 0.3046 kcal/(mol*A) xmin 2270 19.9490 kcal/mol 0.1870 kcal/(mol*A) xmin 2280 19.9378 kcal/mol 0.0921 kcal/(mol*A) xmin 2290 19.9224 kcal/mol 0.1625 kcal/(mol*A) xmin 2300 19.9093 kcal/mol 0.1278 kcal/(mol*A) xmin 2310 19.8936 kcal/mol 0.2880 kcal/(mol*A) xmin 2320 19.8782 kcal/mol 0.1424 kcal/(mol*A) xmin 2330 19.8677 kcal/mol 0.1124 kcal/(mol*A) xmin 2340 19.8523 kcal/mol 0.1951 kcal/(mol*A) xmin 2350 19.8377 kcal/mol 0.1586 kcal/(mol*A) xmin 2360 19.8248 kcal/mol 0.1415 kcal/(mol*A) xmin 2370 19.8100 kcal/mol 0.2288 kcal/(mol*A) xmin 2380 19.7975 kcal/mol 0.1163 kcal/(mol*A) xmin 2390 19.7852 kcal/mol 0.1521 kcal/(mol*A) xmin 2400 19.7748 kcal/mol 0.1919 kcal/(mol*A) xmin 2410 19.7629 kcal/mol 0.2045 kcal/(mol*A) xmin 2420 19.7489 kcal/mol 0.1545 kcal/(mol*A) xmin 2430 19.7370 kcal/mol 0.1500 kcal/(mol*A) xmin 2440 19.7247 kcal/mol 0.1843 kcal/(mol*A) xmin 2450 19.7109 kcal/mol 0.1478 kcal/(mol*A) xmin 2460 19.6989 kcal/mol 0.1392 kcal/(mol*A) xmin 2470 19.6836 kcal/mol 0.2932 kcal/(mol*A) xmin 2480 19.6742 kcal/mol 0.0949 kcal/(mol*A) xmin 2490 19.6637 kcal/mol 0.0751 kcal/(mol*A) xmin 2500 19.6542 kcal/mol 0.1641 kcal/(mol*A) xmin 2510 19.6452 kcal/mol 0.0937 kcal/(mol*A) xmin 2520 19.6362 kcal/mol 0.1584 kcal/(mol*A) xmin 2530 19.6298 kcal/mol 0.1208 kcal/(mol*A) xmin 2540 19.6236 kcal/mol 0.1203 kcal/(mol*A) xmin 2550 19.6174 kcal/mol 0.1202 kcal/(mol*A) xmin 2560 19.6112 kcal/mol 0.1201 kcal/(mol*A) xmin 2570 19.6051 kcal/mol 0.1200 kcal/(mol*A) xmin 2580 19.5990 kcal/mol 0.1200 kcal/(mol*A) xmin 2590 19.5929 kcal/mol 0.1199 kcal/(mol*A) xmin 2600 19.5868 kcal/mol 0.1199 kcal/(mol*A) xmin 2610 19.5808 kcal/mol 0.1198 kcal/(mol*A) xmin 2620 19.5747 kcal/mol 0.1198 kcal/(mol*A) xmin 2630 19.5687 kcal/mol 0.1197 kcal/(mol*A) xmin 2640 19.5627 kcal/mol 0.1197 kcal/(mol*A) xmin 2650 19.5567 kcal/mol 0.1196 kcal/(mol*A) xmin 2660 19.5507 kcal/mol 0.1196 kcal/(mol*A) xmin 2670 19.5447 kcal/mol 0.1195 kcal/(mol*A) xmin 2680 19.5388 kcal/mol 0.1194 kcal/(mol*A) xmin 2690 19.5329 kcal/mol 0.1194 kcal/(mol*A) xmin 2700 19.5269 kcal/mol 0.1193 kcal/(mol*A) xmin 2710 19.5210 kcal/mol 0.1192 kcal/(mol*A) xmin 2720 19.5152 kcal/mol 0.1191 kcal/(mol*A) xmin 2730 19.5094 kcal/mol 0.1242 kcal/(mol*A) xmin 2740 19.5035 kcal/mol 0.1253 kcal/(mol*A) xmin 2750 19.4977 kcal/mol 0.1257 kcal/(mol*A) xmin 2760 19.4919 kcal/mol 0.1258 kcal/(mol*A) xmin 2770 19.4862 kcal/mol 0.1192 kcal/(mol*A) xmin 2780 19.4804 kcal/mol 0.1225 kcal/(mol*A) xmin 2790 19.4747 kcal/mol 0.1236 kcal/(mol*A) xmin 2800 19.4690 kcal/mol 0.1240 kcal/(mol*A) xmin 2810 19.4631 kcal/mol 0.0655 kcal/(mol*A) xmin 2820 19.4574 kcal/mol 0.0650 kcal/(mol*A) xmin 2830 19.4517 kcal/mol 0.0644 kcal/(mol*A) xmin 2840 19.4460 kcal/mol 0.0639 kcal/(mol*A) xmin 2850 19.4403 kcal/mol 0.0635 kcal/(mol*A) xmin 2860 19.4326 kcal/mol 0.0906 kcal/(mol*A) xmin 2870 19.4270 kcal/mol 0.0878 kcal/(mol*A) xmin 2880 19.4214 kcal/mol 0.0863 kcal/(mol*A) xmin 2890 19.4133 kcal/mol 0.1023 kcal/(mol*A) xmin 2900 19.4056 kcal/mol 0.0914 kcal/(mol*A) xmin 2910 19.4002 kcal/mol 0.0868 kcal/(mol*A) xmin 2920 19.3924 kcal/mol 0.1317 kcal/(mol*A) xmin 2930 19.3849 kcal/mol 0.1159 kcal/(mol*A) xmin 2940 19.3773 kcal/mol 0.0984 kcal/(mol*A) xmin 2950 19.3676 kcal/mol 0.1322 kcal/(mol*A) xmin 2960 19.3617 kcal/mol 0.1019 kcal/(mol*A) xmin 2970 19.3542 kcal/mol 0.0933 kcal/(mol*A) xmin 2980 19.3447 kcal/mol 0.1083 kcal/(mol*A) xmin 2990 19.3370 kcal/mol 0.1324 kcal/(mol*A) xmin 3000 19.3295 kcal/mol 0.1831 kcal/(mol*A) xmin 3010 19.3220 kcal/mol 0.0992 kcal/(mol*A) xmin 3020 19.3144 kcal/mol 0.1572 kcal/(mol*A) xmin 3030 19.3070 kcal/mol 0.1182 kcal/(mol*A) xmin 3040 19.2996 kcal/mol 0.0859 kcal/(mol*A) xmin 3050 19.2921 kcal/mol 0.1527 kcal/(mol*A) xmin 3060 19.2848 kcal/mol 0.1060 kcal/(mol*A) xmin 3070 19.2775 kcal/mol 0.0957 kcal/(mol*A) xmin 3080 19.2684 kcal/mol 0.1087 kcal/(mol*A) xmin 3090 19.2609 kcal/mol 0.1661 kcal/(mol*A) xmin 3100 19.2536 kcal/mol 0.1088 kcal/(mol*A) xmin 3110 19.2446 kcal/mol 0.1876 kcal/(mol*A) xmin 3120 19.2373 kcal/mol 0.0891 kcal/(mol*A) xmin 3130 19.2284 kcal/mol 0.1330 kcal/(mol*A) xmin 3140 19.2211 kcal/mol 0.1412 kcal/(mol*A) xmin 3150 19.2140 kcal/mol 0.1204 kcal/(mol*A) xmin 3160 19.2068 kcal/mol 0.1008 kcal/(mol*A) xmin 3170 19.1980 kcal/mol 0.1093 kcal/(mol*A) xmin 3180 19.1907 kcal/mol 0.1698 kcal/(mol*A) xmin 3190 19.1837 kcal/mol 0.1099 kcal/(mol*A) xmin 3200 19.1750 kcal/mol 0.1882 kcal/(mol*A) xmin 3210 19.1680 kcal/mol 0.0892 kcal/(mol*A) xmin 3220 19.1594 kcal/mol 0.1328 kcal/(mol*A) xmin 3230 19.1524 kcal/mol 0.1414 kcal/(mol*A) xmin 3240 19.1455 kcal/mol 0.1207 kcal/(mol*A) xmin 3250 19.1386 kcal/mol 0.1010 kcal/(mol*A) xmin 3260 19.1302 kcal/mol 0.1093 kcal/(mol*A) xmin 3270 19.1231 kcal/mol 0.1709 kcal/(mol*A) xmin 3280 19.1163 kcal/mol 0.1104 kcal/(mol*A) xmin 3290 19.1080 kcal/mol 0.1884 kcal/(mol*A) xmin 3300 19.1011 kcal/mol 0.0891 kcal/(mol*A) xmin 3310 19.0929 kcal/mol 0.1326 kcal/(mol*A) xmin 3320 19.0861 kcal/mol 0.1416 kcal/(mol*A) xmin 3330 19.0795 kcal/mol 0.1208 kcal/(mol*A) xmin 3340 19.0728 kcal/mol 0.1010 kcal/(mol*A) xmin 3350 19.0647 kcal/mol 0.1093 kcal/(mol*A) xmin 3360 19.0579 kcal/mol 0.1715 kcal/(mol*A) xmin 3370 19.0513 kcal/mol 0.1107 kcal/(mol*A) xmin 3380 19.0433 kcal/mol 0.1884 kcal/(mol*A) xmin 3390 19.0367 kcal/mol 0.0891 kcal/(mol*A) xmin 3400 19.0288 kcal/mol 0.1324 kcal/(mol*A) xmin 3410 19.0222 kcal/mol 0.1416 kcal/(mol*A) xmin 3420 19.0158 kcal/mol 0.1208 kcal/(mol*A) xmin 3430 19.0094 kcal/mol 0.1010 kcal/(mol*A) xmin 3440 19.0015 kcal/mol 0.1092 kcal/(mol*A) xmin 3450 18.9949 kcal/mol 0.1721 kcal/(mol*A) xmin 3460 18.9886 kcal/mol 0.1110 kcal/(mol*A) xmin 3470 18.9809 kcal/mol 0.1883 kcal/(mol*A) xmin 3480 18.9745 kcal/mol 0.0890 kcal/(mol*A) xmin 3490 18.9669 kcal/mol 0.1322 kcal/(mol*A) xmin 3500 18.9605 kcal/mol 0.1417 kcal/(mol*A) xmin 3510 18.9543 kcal/mol 0.1208 kcal/(mol*A) xmin 3520 18.9481 kcal/mol 0.1010 kcal/(mol*A) xmin 3530 18.9406 kcal/mol 0.1092 kcal/(mol*A) xmin 3540 18.9342 kcal/mol 0.1725 kcal/(mol*A) xmin 3550 18.9280 kcal/mol 0.1113 kcal/(mol*A) xmin 3560 18.9206 kcal/mol 0.1882 kcal/(mol*A) xmin 3570 18.9144 kcal/mol 0.0889 kcal/(mol*A) xmin 3580 18.9071 kcal/mol 0.1320 kcal/(mol*A) xmin 3590 18.9010 kcal/mol 0.1417 kcal/(mol*A) xmin 3600 18.8949 kcal/mol 0.1208 kcal/(mol*A) xmin 3610 18.8890 kcal/mol 0.1010 kcal/(mol*A) xmin 3620 18.8817 kcal/mol 0.1091 kcal/(mol*A) xmin 3630 18.8755 kcal/mol 0.1729 kcal/(mol*A) xmin 3640 18.8695 kcal/mol 0.1115 kcal/(mol*A) xmin 3650 18.8624 kcal/mol 0.1882 kcal/(mol*A) xmin 3660 18.8564 kcal/mol 0.0888 kcal/(mol*A) xmin 3670 18.8493 kcal/mol 0.1318 kcal/(mol*A) xmin 3680 18.8434 kcal/mol 0.1418 kcal/(mol*A) xmin 3690 18.8375 kcal/mol 0.1208 kcal/(mol*A) xmin 3700 18.8318 kcal/mol 0.1010 kcal/(mol*A) xmin 3710 18.8247 kcal/mol 0.1091 kcal/(mol*A) xmin 3720 18.8187 kcal/mol 0.1733 kcal/(mol*A) xmin 3730 18.8116 kcal/mol 0.1099 kcal/(mol*A) xmin 3740 18.8059 kcal/mol 0.1858 kcal/(mol*A) xmin 3750 18.8002 kcal/mol 0.0892 kcal/(mol*A) xmin 3760 18.7934 kcal/mol 0.1315 kcal/(mol*A) xmin 3770 18.7876 kcal/mol 0.1421 kcal/(mol*A) xmin 3780 18.7820 kcal/mol 0.1207 kcal/(mol*A) xmin 3790 18.7764 kcal/mol 0.1010 kcal/(mol*A) xmin 3800 18.7696 kcal/mol 0.1090 kcal/(mol*A) xmin 3810 18.7638 kcal/mol 0.1735 kcal/(mol*A) xmin 3820 18.7581 kcal/mol 0.1118 kcal/(mol*A) xmin 3830 18.7515 kcal/mol 0.1879 kcal/(mol*A) xmin 3840 18.7459 kcal/mol 0.0886 kcal/(mol*A) xmin 3850 18.7393 kcal/mol 0.1315 kcal/(mol*A) xmin 3860 18.7337 kcal/mol 0.1419 kcal/(mol*A) xmin 3870 18.7283 kcal/mol 0.1207 kcal/(mol*A) xmin 3880 18.7228 kcal/mol 0.1009 kcal/(mol*A) xmin 3890 18.7163 kcal/mol 0.1090 kcal/(mol*A) xmin 3900 18.7106 kcal/mol 0.1738 kcal/(mol*A) xmin 3910 18.7052 kcal/mol 0.1120 kcal/(mol*A) xmin 3920 18.6985 kcal/mol 0.1465 kcal/(mol*A) xmin 3930 18.6932 kcal/mol 0.0871 kcal/(mol*A) xmin 3940 18.6869 kcal/mol 0.1316 kcal/(mol*A) xmin 3950 18.6813 kcal/mol 0.1849 kcal/(mol*A) xmin 3960 18.6757 kcal/mol 0.1100 kcal/(mol*A) xmin 3970 18.6695 kcal/mol 0.1858 kcal/(mol*A) xmin 3980 18.6640 kcal/mol 0.0871 kcal/(mol*A) xmin 3990 18.6578 kcal/mol 0.1306 kcal/(mol*A) xmin 4000 18.6525 kcal/mol 0.1429 kcal/(mol*A) xmin 4010 18.6471 kcal/mol 0.1123 kcal/(mol*A) xmin 4020 18.6420 kcal/mol 0.0988 kcal/(mol*A) xmin 4030 18.6359 kcal/mol 0.1087 kcal/(mol*A) xmin 4040 18.6303 kcal/mol 0.1660 kcal/(mol*A) xmin 4050 18.6252 kcal/mol 0.1102 kcal/(mol*A) xmin 4060 18.6189 kcal/mol 0.1453 kcal/(mol*A) xmin 4070 18.6138 kcal/mol 0.0869 kcal/(mol*A) xmin 4080 18.6079 kcal/mol 0.1313 kcal/(mol*A) xmin 4090 18.6025 kcal/mol 0.1412 kcal/(mol*A) xmin 4100 18.5975 kcal/mol 0.1194 kcal/(mol*A) xmin 4110 18.5925 kcal/mol 0.1007 kcal/(mol*A) xmin 4120 18.5864 kcal/mol 0.1039 kcal/(mol*A) xmin 4130 18.5812 kcal/mol 0.1699 kcal/(mol*A) xmin 4140 18.5751 kcal/mol 0.1100 kcal/(mol*A) xmin 4150 18.5702 kcal/mol 0.1844 kcal/(mol*A) xmin 4160 18.5652 kcal/mol 0.0886 kcal/(mol*A) xmin 4170 18.5592 kcal/mol 0.1159 kcal/(mol*A) xmin 4180 18.5542 kcal/mol 0.1385 kcal/(mol*A) xmin 4190 18.5494 kcal/mol 0.1196 kcal/(mol*A) xmin 4200 18.5444 kcal/mol 0.0970 kcal/(mol*A) xmin 4210 18.5386 kcal/mol 0.1083 kcal/(mol*A) xmin 4220 18.5335 kcal/mol 0.1733 kcal/(mol*A) xmin 4230 18.5285 kcal/mol 0.1087 kcal/(mol*A) xmin 4240 18.5229 kcal/mol 0.1856 kcal/(mol*A) xmin 4250 18.5178 kcal/mol 0.0868 kcal/(mol*A) xmin 4260 18.5122 kcal/mol 0.1301 kcal/(mol*A) xmin 4270 18.5074 kcal/mol 0.1430 kcal/(mol*A) xmin 4280 18.5025 kcal/mol 0.1116 kcal/(mol*A) xmin 4290 18.4978 kcal/mol 0.0984 kcal/(mol*A) xmin 4300 18.4922 kcal/mol 0.1085 kcal/(mol*A) xmin 4310 18.4871 kcal/mol 0.1662 kcal/(mol*A) xmin 4320 18.4824 kcal/mol 0.1102 kcal/(mol*A) xmin 4330 18.4767 kcal/mol 0.1441 kcal/(mol*A) xmin 4340 18.4721 kcal/mol 0.0865 kcal/(mol*A) xmin 4350 18.4667 kcal/mol 0.1308 kcal/(mol*A) xmin 4360 18.4617 kcal/mol 0.1417 kcal/(mol*A) xmin 4370 18.4572 kcal/mol 0.1189 kcal/(mol*A) xmin 4380 18.4526 kcal/mol 0.1004 kcal/(mol*A) xmin 4390 18.4470 kcal/mol 0.1036 kcal/(mol*A) xmin 4400 18.4423 kcal/mol 0.1699 kcal/(mol*A) xmin 4410 18.4367 kcal/mol 0.1101 kcal/(mol*A) xmin 4420 18.4322 kcal/mol 0.1837 kcal/(mol*A) xmin 4430 18.4275 kcal/mol 0.0856 kcal/(mol*A) xmin 4440 18.4223 kcal/mol 0.1299 kcal/(mol*A) xmin 4450 18.4175 kcal/mol 0.1398 kcal/(mol*A) xmin 4460 18.4131 kcal/mol 0.1187 kcal/(mol*A) xmin 4470 18.4085 kcal/mol 0.0966 kcal/(mol*A) xmin 4480 18.4033 kcal/mol 0.1081 kcal/(mol*A) xmin 4490 18.3986 kcal/mol 0.1729 kcal/(mol*A) xmin 4500 18.3931 kcal/mol 0.1053 kcal/(mol*A) xmin 4510 18.3888 kcal/mol 0.1190 kcal/(mol*A) xmin 4520 18.3842 kcal/mol 0.0951 kcal/(mol*A) xmin 4530 18.3791 kcal/mol 0.1079 kcal/(mol*A) xmin 4540 18.3739 kcal/mol 0.1371 kcal/(mol*A) xmin 4550 18.3689 kcal/mol 0.1430 kcal/(mol*A) xmin 4560 18.3647 kcal/mol 0.1180 kcal/(mol*A) xmin 4570 18.3604 kcal/mol 0.0999 kcal/(mol*A) xmin 4580 18.3551 kcal/mol 0.1035 kcal/(mol*A) xmin 4590 18.3501 kcal/mol 0.1368 kcal/(mol*A) xmin 4600 18.3452 kcal/mol 0.1427 kcal/(mol*A) xmin 4610 18.3400 kcal/mol 0.1131 kcal/(mol*A) xmin 4620 18.3358 kcal/mol 0.1818 kcal/(mol*A) xmin 4630 18.3313 kcal/mol 0.0855 kcal/(mol*A) xmin 4640 18.3262 kcal/mol 0.1157 kcal/(mol*A) xmin 4650 18.3219 kcal/mol 0.1776 kcal/(mol*A) xmin 4660 18.3175 kcal/mol 0.1068 kcal/(mol*A) xmin 4670 18.3124 kcal/mol 0.1465 kcal/(mol*A) xmin 4680 18.3081 kcal/mol 0.0837 kcal/(mol*A) xmin 4690 18.3034 kcal/mol 0.1299 kcal/(mol*A) xmin 4700 18.2990 kcal/mol 0.1398 kcal/(mol*A) xmin 4710 18.2938 kcal/mol 0.1139 kcal/(mol*A) xmin 4720 18.2897 kcal/mol 0.1809 kcal/(mol*A) xmin 4730 18.2854 kcal/mol 0.0853 kcal/(mol*A) xmin 4740 18.2808 kcal/mol 0.1082 kcal/(mol*A) xmin 4750 18.2762 kcal/mol 0.1628 kcal/(mol*A) xmin 4760 18.2713 kcal/mol 0.1084 kcal/(mol*A) xmin 4770 18.2674 kcal/mol 0.1189 kcal/(mol*A) xmin 4780 18.2630 kcal/mol 0.0941 kcal/(mol*A) xmin 4790 18.2584 kcal/mol 0.1077 kcal/(mol*A) xmin 4800 18.2540 kcal/mol 0.1657 kcal/(mol*A) xmin 4810 18.2491 kcal/mol 0.1041 kcal/(mol*A) xmin 4820 18.2452 kcal/mol 0.1187 kcal/(mol*A) xmin 4830 18.2409 kcal/mol 0.0942 kcal/(mol*A) xmin 4840 18.2364 kcal/mol 0.1077 kcal/(mol*A) xmin 4850 18.2321 kcal/mol 0.1655 kcal/(mol*A) xmin 4860 18.2272 kcal/mol 0.1040 kcal/(mol*A) xmin 4870 18.2234 kcal/mol 0.1185 kcal/(mol*A) xmin 4880 18.2192 kcal/mol 0.0941 kcal/(mol*A) xmin 4890 18.2147 kcal/mol 0.1076 kcal/(mol*A) xmin 4900 18.2105 kcal/mol 0.1653 kcal/(mol*A) xmin 4910 18.2064 kcal/mol 0.1068 kcal/(mol*A) xmin 4920 18.2018 kcal/mol 0.1444 kcal/(mol*A) xmin 4930 18.1978 kcal/mol 0.0832 kcal/(mol*A) xmin 4940 18.1935 kcal/mol 0.1080 kcal/(mol*A) xmin 4950 18.1889 kcal/mol 0.1347 kcal/(mol*A) xmin 4960 18.1845 kcal/mol 0.1423 kcal/(mol*A) xmin 4970 18.1798 kcal/mol 0.1128 kcal/(mol*A) xmin 4980 18.1760 kcal/mol 0.1804 kcal/(mol*A) xmin 4990 18.1723 kcal/mol 0.1058 kcal/(mol*A) xmin 5000 18.1675 kcal/mol 0.0935 kcal/(mol*A) xmin 5010 18.1629 kcal/mol 0.1121 kcal/(mol*A) xmin 5020 18.1591 kcal/mol 0.1397 kcal/(mol*A) xmin 5030 18.1552 kcal/mol 0.1107 kcal/(mol*A) xmin 5040 18.1505 kcal/mol 0.1197 kcal/(mol*A) xmin 5050 18.1469 kcal/mol 0.1020 kcal/(mol*A) xmin 5060 18.1423 kcal/mol 0.1021 kcal/(mol*A) xmin 5070 18.1383 kcal/mol 0.1404 kcal/(mol*A) xmin 5080 18.1338 kcal/mol 0.1451 kcal/(mol*A) xmin 5090 18.1302 kcal/mol 0.1166 kcal/(mol*A) xmin 5100 18.1259 kcal/mol 0.1888 kcal/(mol*A) xmin 5110 18.1214 kcal/mol 0.2016 kcal/(mol*A) xmin 5120 18.1172 kcal/mol 0.0897 kcal/(mol*A) xmin 5130 18.1131 kcal/mol 0.1288 kcal/(mol*A) xmin 5140 18.1092 kcal/mol 0.1408 kcal/(mol*A) xmin 5150 18.1054 kcal/mol 0.1102 kcal/(mol*A) xmin 5160 18.1019 kcal/mol 0.0979 kcal/(mol*A) xmin 5170 18.0976 kcal/mol 0.1033 kcal/(mol*A) xmin 5180 18.0935 kcal/mol 0.1364 kcal/(mol*A) xmin 5190 18.0893 kcal/mol 0.1775 kcal/(mol*A) xmin 5200 18.0845 kcal/mol 0.0693 kcal/(mol*A) xmin 5210 18.0813 kcal/mol 0.1285 kcal/(mol*A) xmin 5220 18.0779 kcal/mol 0.1036 kcal/(mol*A) xmin 5230 18.0737 kcal/mol 0.1434 kcal/(mol*A) xmin 5240 18.0704 kcal/mol 0.1026 kcal/(mol*A) xmin 5250 18.0654 kcal/mol 0.1363 kcal/(mol*A) xmin 5260 18.0616 kcal/mol 0.1496 kcal/(mol*A) xmin 5270 18.0573 kcal/mol 0.1262 kcal/(mol*A) xmin 5280 18.0529 kcal/mol 0.1154 kcal/(mol*A) xmin 5290 18.0495 kcal/mol 0.1785 kcal/(mol*A) xmin 5300 18.0461 kcal/mol 0.1050 kcal/(mol*A) xmin 5310 18.0417 kcal/mol 0.1004 kcal/(mol*A) xmin 5320 18.0379 kcal/mol 0.1363 kcal/(mol*A) xmin 5330 18.0336 kcal/mol 0.1418 kcal/(mol*A) xmin 5340 18.0296 kcal/mol 0.1467 kcal/(mol*A) xmin 5350 18.0254 kcal/mol 0.1139 kcal/(mol*A) xmin 5360 18.0220 kcal/mol 0.1781 kcal/(mol*A) xmin 5370 18.0184 kcal/mol 0.0849 kcal/(mol*A) xmin 5380 18.0148 kcal/mol 0.1078 kcal/(mol*A) xmin 5390 18.0107 kcal/mol 0.1338 kcal/(mol*A) xmin 5400 18.0067 kcal/mol 0.1760 kcal/(mol*A) xmin 5410 18.0027 kcal/mol 0.1441 kcal/(mol*A) xmin 5420 17.9994 kcal/mol 0.1050 kcal/(mol*A) xmin 5430 17.9952 kcal/mol 0.0925 kcal/(mol*A) xmin 5440 17.9912 kcal/mol 0.1117 kcal/(mol*A) xmin 5450 17.9876 kcal/mol 0.1747 kcal/(mol*A) xmin 5460 17.9838 kcal/mol 0.1561 kcal/(mol*A) xmin 5470 17.9798 kcal/mol 0.2473 kcal/(mol*A) xmin 5480 17.9761 kcal/mol 0.0888 kcal/(mol*A) xmin 5490 17.9726 kcal/mol 0.1081 kcal/(mol*A) xmin 5500 17.9685 kcal/mol 0.1327 kcal/(mol*A) xmin 5510 17.9647 kcal/mol 0.1434 kcal/(mol*A) xmin 5520 17.9608 kcal/mol 0.1128 kcal/(mol*A) xmin 5530 17.9576 kcal/mol 0.1172 kcal/(mol*A) xmin 5540 17.9535 kcal/mol 0.0878 kcal/(mol*A) xmin 5550 17.9497 kcal/mol 0.1152 kcal/(mol*A) xmin 5560 17.9462 kcal/mol 0.1761 kcal/(mol*A) xmin 5570 17.9425 kcal/mol 0.1526 kcal/(mol*A) xmin 5580 17.9384 kcal/mol 0.1188 kcal/(mol*A) xmin 5590 17.9352 kcal/mol 0.1170 kcal/(mol*A) xmin 5600 17.9311 kcal/mol 0.1237 kcal/(mol*A) xmin 5610 17.9280 kcal/mol 0.1011 kcal/(mol*A) xmin 5620 17.9242 kcal/mol 0.0959 kcal/(mol*A) xmin 5630 17.9204 kcal/mol 0.1002 kcal/(mol*A) xmin 5640 17.9168 kcal/mol 0.1078 kcal/(mol*A) xmin 5650 17.9131 kcal/mol 0.1091 kcal/(mol*A) xmin 5660 17.9094 kcal/mol 0.1097 kcal/(mol*A) xmin 5670 17.9057 kcal/mol 0.1101 kcal/(mol*A) xmin 5680 17.9016 kcal/mol 0.1051 kcal/(mol*A) xmin 5690 17.8977 kcal/mol 0.0970 kcal/(mol*A) xmin 5700 17.8936 kcal/mol 0.1070 kcal/(mol*A) xmin 5710 17.8905 kcal/mol 0.1376 kcal/(mol*A) xmin 5720 17.8865 kcal/mol 0.1497 kcal/(mol*A) xmin 5730 17.8829 kcal/mol 0.1122 kcal/(mol*A) xmin 5740 17.8804 kcal/mol 0.1485 kcal/(mol*A) xmin 5750 17.8768 kcal/mol 0.1088 kcal/(mol*A) xmin 5760 17.8743 kcal/mol 0.1420 kcal/(mol*A) xmin 5770 17.8708 kcal/mol 0.1079 kcal/(mol*A) xmin 5780 17.8684 kcal/mol 0.1402 kcal/(mol*A) xmin 5790 17.8649 kcal/mol 0.1073 kcal/(mol*A) xmin 5800 17.8624 kcal/mol 0.1390 kcal/(mol*A) xmin 5810 17.8589 kcal/mol 0.1069 kcal/(mol*A) xmin 5820 17.8565 kcal/mol 0.1381 kcal/(mol*A) xmin 5830 17.8531 kcal/mol 0.1066 kcal/(mol*A) xmin 5840 17.8506 kcal/mol 0.1374 kcal/(mol*A) xmin 5850 17.8472 kcal/mol 0.1064 kcal/(mol*A) xmin 5860 17.8448 kcal/mol 0.1369 kcal/(mol*A) xmin 5870 17.8414 kcal/mol 0.1061 kcal/(mol*A) xmin 5880 17.8390 kcal/mol 0.1364 kcal/(mol*A) xmin 5890 17.8356 kcal/mol 0.1060 kcal/(mol*A) xmin 5900 17.8332 kcal/mol 0.1361 kcal/(mol*A) xmin 5910 17.8299 kcal/mol 0.1058 kcal/(mol*A) xmin 5920 17.8275 kcal/mol 0.1358 kcal/(mol*A) xmin 5930 17.8242 kcal/mol 0.1056 kcal/(mol*A) xmin 5940 17.8218 kcal/mol 0.1355 kcal/(mol*A) xmin 5950 17.8185 kcal/mol 0.1055 kcal/(mol*A) xmin 5960 17.8161 kcal/mol 0.1353 kcal/(mol*A) xmin 5970 17.8128 kcal/mol 0.1054 kcal/(mol*A) xmin 5980 17.8105 kcal/mol 0.1351 kcal/(mol*A) xmin 5990 17.8072 kcal/mol 0.1052 kcal/(mol*A) xmin 6000 17.8044 kcal/mol 0.1153 kcal/(mol*A) xmin 6010 17.8009 kcal/mol 0.1354 kcal/(mol*A) xmin 6020 17.7976 kcal/mol 0.1343 kcal/(mol*A) xmin 6030 17.7944 kcal/mol 0.1216 kcal/(mol*A) xmin 6040 17.7911 kcal/mol 0.1238 kcal/(mol*A) xmin 6050 17.7877 kcal/mol 0.1246 kcal/(mol*A) xmin 6060 17.7844 kcal/mol 0.1252 kcal/(mol*A) xmin 6070 17.7810 kcal/mol 0.1256 kcal/(mol*A) xmin 6080 17.7777 kcal/mol 0.1259 kcal/(mol*A) xmin 6090 17.7743 kcal/mol 0.1262 kcal/(mol*A) xmin 6100 17.7710 kcal/mol 0.1264 kcal/(mol*A) xmin 6110 17.7676 kcal/mol 0.1266 kcal/(mol*A) xmin 6120 17.7643 kcal/mol 0.1268 kcal/(mol*A) xmin 6130 17.7610 kcal/mol 0.1269 kcal/(mol*A) xmin 6140 17.7577 kcal/mol 0.1271 kcal/(mol*A) xmin 6150 17.7544 kcal/mol 0.1272 kcal/(mol*A) xmin 6160 17.7511 kcal/mol 0.1273 kcal/(mol*A) xmin 6170 17.7478 kcal/mol 0.1274 kcal/(mol*A) xmin 6180 17.7445 kcal/mol 0.1275 kcal/(mol*A) xmin 6190 17.7413 kcal/mol 0.1276 kcal/(mol*A) xmin 6200 17.7380 kcal/mol 0.1277 kcal/(mol*A) xmin 6210 17.7348 kcal/mol 0.1277 kcal/(mol*A) xmin 6220 17.7315 kcal/mol 0.1278 kcal/(mol*A) xmin 6230 17.7283 kcal/mol 0.1279 kcal/(mol*A) xmin 6240 17.7251 kcal/mol 0.1279 kcal/(mol*A) xmin 6250 17.7219 kcal/mol 0.1280 kcal/(mol*A) xmin 6260 17.7186 kcal/mol 0.1281 kcal/(mol*A) xmin 6270 17.7155 kcal/mol 0.1281 kcal/(mol*A) xmin 6280 17.7123 kcal/mol 0.1282 kcal/(mol*A) xmin 6290 17.7091 kcal/mol 0.1282 kcal/(mol*A) xmin 6300 17.7059 kcal/mol 0.1283 kcal/(mol*A) xmin 6310 17.7028 kcal/mol 0.1283 kcal/(mol*A) xmin 6320 17.6996 kcal/mol 0.1283 kcal/(mol*A) xmin 6330 17.6965 kcal/mol 0.1284 kcal/(mol*A) xmin 6340 17.6933 kcal/mol 0.1284 kcal/(mol*A) xmin 6350 17.6902 kcal/mol 0.1280 kcal/(mol*A) xmin 6360 17.6871 kcal/mol 0.1283 kcal/(mol*A) xmin 6370 17.6840 kcal/mol 0.1278 kcal/(mol*A) xmin 6380 17.6809 kcal/mol 0.1280 kcal/(mol*A) xmin 6390 17.6778 kcal/mol 0.1286 kcal/(mol*A) xmin 6400 17.6748 kcal/mol 0.1286 kcal/(mol*A) xmin 6410 17.6717 kcal/mol 0.1287 kcal/(mol*A) xmin 6420 17.6686 kcal/mol 0.1287 kcal/(mol*A) xmin 6430 17.6656 kcal/mol 0.1287 kcal/(mol*A) xmin 6440 17.6625 kcal/mol 0.1287 kcal/(mol*A) xmin 6450 17.6595 kcal/mol 0.1288 kcal/(mol*A) xmin 6460 17.6564 kcal/mol 0.1288 kcal/(mol*A) xmin 6470 17.6534 kcal/mol 0.1288 kcal/(mol*A) xmin 6480 17.6504 kcal/mol 0.1289 kcal/(mol*A) xmin 6490 17.6474 kcal/mol 0.1289 kcal/(mol*A) xmin 6500 17.6444 kcal/mol 0.1289 kcal/(mol*A) xmin 6510 17.6414 kcal/mol 0.1289 kcal/(mol*A) xmin 6520 17.6384 kcal/mol 0.1290 kcal/(mol*A) xmin 6530 17.6357 kcal/mol 0.1309 kcal/(mol*A) xmin 6540 17.6289 kcal/mol 0.1694 kcal/(mol*A) xmin 6550 17.6223 kcal/mol 0.1516 kcal/(mol*A) xmin 6560 17.6169 kcal/mol 0.3440 kcal/(mol*A) xmin 6570 17.6103 kcal/mol 0.2036 kcal/(mol*A) xmin 6580 17.6051 kcal/mol 0.2304 kcal/(mol*A) xmin 6590 17.6015 kcal/mol 0.0882 kcal/(mol*A) xmin 6600 17.5969 kcal/mol 0.3157 kcal/(mol*A) xmin 6610 17.5910 kcal/mol 0.3618 kcal/(mol*A) xmin 6620 17.5861 kcal/mol 0.1167 kcal/(mol*A) xmin 6630 17.5816 kcal/mol 0.2325 kcal/(mol*A) xmin 6640 17.5768 kcal/mol 0.0960 kcal/(mol*A) xmin 6650 17.5729 kcal/mol 0.0890 kcal/(mol*A) xmin 6660 17.5697 kcal/mol 0.1018 kcal/(mol*A) xmin 6670 17.5669 kcal/mol 0.2050 kcal/(mol*A) xmin 6680 17.5634 kcal/mol 0.1965 kcal/(mol*A) xmin 6690 17.5598 kcal/mol 0.1973 kcal/(mol*A) xmin 6700 17.5561 kcal/mol 0.1962 kcal/(mol*A) xmin 6710 17.5525 kcal/mol 0.1954 kcal/(mol*A) xmin 6720 17.5488 kcal/mol 0.1948 kcal/(mol*A) xmin 6730 17.5452 kcal/mol 0.1943 kcal/(mol*A) xmin 6740 17.5416 kcal/mol 0.1939 kcal/(mol*A) xmin 6750 17.5380 kcal/mol 0.1937 kcal/(mol*A) xmin 6760 17.5344 kcal/mol 0.1934 kcal/(mol*A) xmin 6770 17.5308 kcal/mol 0.1932 kcal/(mol*A) xmin 6780 17.5271 kcal/mol 0.1929 kcal/(mol*A) xmin 6790 17.5252 kcal/mol 0.1947 kcal/(mol*A) xmin 6800 17.5230 kcal/mol 0.1974 kcal/(mol*A) xmin 6810 17.5217 kcal/mol 0.1160 kcal/(mol*A) xmin 6820 17.5195 kcal/mol 0.2154 kcal/(mol*A) xmin 6830 17.5192 kcal/mol 0.1974 kcal/(mol*A) xmin 6840 17.5153 kcal/mol 0.1080 kcal/(mol*A) xmin 6850 17.5115 kcal/mol 0.0640 kcal/(mol*A) xmin 6860 17.5020 kcal/mol 0.3458 kcal/(mol*A) xmin 6870 17.4932 kcal/mol 0.1152 kcal/(mol*A) xmin 6880 17.4881 kcal/mol 0.1189 kcal/(mol*A) xmin 6890 17.4845 kcal/mol 0.3558 kcal/(mol*A) QMMM: ERROR! QMMM: Unable to achieve self consistency to the tolerances specified QMMM: No convergence in SCF after 1000 steps. QMMM: E = -0.1159E+06 DeltaE = 0.8795E-01 DeltaP = 0.3374E-01 QMMM: Smallest DeltaE = 0.4201E-01 DeltaP = 0.3241E-01 Step = 7 Failure running ANTECHAMBER for residue HIS Check reply log for details OpenGL version: 3.3.0 NVIDIA 516.94 OpenGL renderer: NVIDIA GeForce GTX 1660 Ti/PCIe/SSE2 OpenGL vendor: NVIDIA Corporation Python: 3.9.11 Locale: en_US.cp1252 Qt version: PyQt6 6.4.2, Qt 6.4.2 Qt runtime version: 6.4.3 Qt platform: windows Manufacturer: Gigabyte Technology Co., Ltd. Model: B460M DS3H AC-Y1 OS: Microsoft Windows 10 Home (Build 19044) Memory: 17,108,938,752 MaxProcessMemory: 137,438,953,344 CPU: 12 Intel(R) Core(TM) i5-10400F CPU @ 2.90GHz OSLanguage: en-US Installed Packages: alabaster: 0.7.13 appdirs: 1.4.4 asttokens: 2.2.1 Babel: 2.12.1 backcall: 0.2.0 beautifulsoup4: 4.11.2 blockdiag: 3.0.0 build: 0.10.0 certifi: 2022.12.7 cftime: 1.6.2 charset-normalizer: 3.1.0 ChimeraX-AddCharge: 1.5.9.1 ChimeraX-AddH: 2.2.4 ChimeraX-AlignmentAlgorithms: 2.0.1 ChimeraX-AlignmentHdrs: 3.3.1 ChimeraX-AlignmentMatrices: 2.1 ChimeraX-Alignments: 2.9.3 ChimeraX-AlphaFold: 1.0 ChimeraX-AltlocExplorer: 1.0.3 ChimeraX-AmberInfo: 1.0 ChimeraX-Arrays: 1.1 ChimeraX-Atomic: 1.43.10 ChimeraX-AtomicLibrary: 10.0.6 ChimeraX-AtomSearch: 2.0.1 ChimeraX-AxesPlanes: 2.3.2 ChimeraX-BasicActions: 1.1.2 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 2.1.2 ChimeraX-BondRot: 2.0.1 ChimeraX-BugReporter: 1.0.1 ChimeraX-BuildStructure: 2.8 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.2.2 ChimeraX-ButtonPanel: 1.0.1 ChimeraX-CageBuilder: 1.0.1 ChimeraX-CellPack: 1.0 ChimeraX-Centroids: 1.3.2 ChimeraX-ChangeChains: 1.0.2 ChimeraX-CheckWaters: 1.3.1 ChimeraX-ChemGroup: 2.0.1 ChimeraX-Clashes: 2.2.4 ChimeraX-ColorActions: 1.0.3 ChimeraX-ColorGlobe: 1.0 ChimeraX-ColorKey: 1.5.3 ChimeraX-CommandLine: 1.2.5 ChimeraX-ConnectStructure: 2.0.1 ChimeraX-Contacts: 1.0.1 ChimeraX-Core: 1.6rc202304252053 ChimeraX-CoreFormats: 1.1 ChimeraX-coulombic: 1.4.2 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-CrystalContacts: 1.0.1 ChimeraX-DataFormats: 1.2.3 ChimeraX-Dicom: 1.2 ChimeraX-DistMonitor: 1.4 ChimeraX-DockPrep: 1.1.1 ChimeraX-Dssp: 2.0 ChimeraX-EMDB-SFF: 1.0 ChimeraX-ESMFold: 1.0 ChimeraX-FileHistory: 1.0.1 ChimeraX-FunctionKey: 1.0.1 ChimeraX-Geometry: 1.3 ChimeraX-gltf: 1.0 ChimeraX-Graphics: 1.1.1 ChimeraX-Hbonds: 2.4 ChimeraX-Help: 1.2.1 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.1 ChimeraX-ImageFormats: 1.2 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0.1 ChimeraX-ItemsInspection: 1.0.1 ChimeraX-Label: 1.1.7 ChimeraX-ListInfo: 1.1.1 ChimeraX-Log: 1.1.5 ChimeraX-LookingGlass: 1.1 ChimeraX-Maestro: 1.8.2 ChimeraX-Map: 1.1.4 ChimeraX-MapData: 2.0 ChimeraX-MapEraser: 1.0.1 ChimeraX-MapFilter: 2.0.1 ChimeraX-MapFit: 2.0 ChimeraX-MapSeries: 2.1.1 ChimeraX-Markers: 1.0.1 ChimeraX-Mask: 1.0.2 ChimeraX-MatchMaker: 2.0.12 ChimeraX-MDcrds: 2.6 ChimeraX-MedicalToolbar: 1.0.2 ChimeraX-Meeting: 1.0.1 ChimeraX-MLP: 1.1.1 ChimeraX-mmCIF: 2.12 ChimeraX-MMTF: 2.2 ChimeraX-Modeller: 1.5.9 ChimeraX-ModelPanel: 1.3.7 ChimeraX-ModelSeries: 1.0.1 ChimeraX-Mol2: 2.0 ChimeraX-Mole: 1.0 ChimeraX-Morph: 1.0.2 ChimeraX-MouseModes: 1.2 ChimeraX-Movie: 1.0 ChimeraX-Neuron: 1.0 ChimeraX-Nifti: 1.0 ChimeraX-NRRD: 1.0 ChimeraX-Nucleotides: 2.0.3 ChimeraX-OpenCommand: 1.10.1 ChimeraX-PDB: 2.7.2 ChimeraX-PDBBio: 1.0 ChimeraX-PDBLibrary: 1.0.2 ChimeraX-PDBMatrices: 1.0 ChimeraX-PickBlobs: 1.0.1 ChimeraX-Positions: 1.0 ChimeraX-PresetMgr: 1.1 ChimeraX-PubChem: 2.1 ChimeraX-ReadPbonds: 1.0.1 ChimeraX-Registration: 1.1.1 ChimeraX-RemoteControl: 1.0 ChimeraX-RenderByAttr: 1.1 ChimeraX-RenumberResidues: 1.1 ChimeraX-ResidueFit: 1.0.1 ChimeraX-RestServer: 1.1 ChimeraX-RNALayout: 1.0 ChimeraX-RotamerLibMgr: 3.0 ChimeraX-RotamerLibsDunbrack: 2.0 ChimeraX-RotamerLibsDynameomics: 2.0 ChimeraX-RotamerLibsRichardson: 2.0 ChimeraX-SaveCommand: 1.5.1 ChimeraX-SchemeMgr: 1.0 ChimeraX-SDF: 2.0.1 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0.1 ChimeraX-SelInspector: 1.0 ChimeraX-SeqView: 2.8.3 ChimeraX-Shape: 1.0.1 ChimeraX-Shell: 1.0.1 ChimeraX-Shortcuts: 1.1.1 ChimeraX-ShowSequences: 1.0.1 ChimeraX-SideView: 1.0.1 ChimeraX-Smiles: 2.1 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.10.3 ChimeraX-STL: 1.0.1 ChimeraX-Storm: 1.0 ChimeraX-StructMeasure: 1.1.2 ChimeraX-Struts: 1.0.1 ChimeraX-Surface: 1.0.1 ChimeraX-SwapAA: 2.0.1 ChimeraX-SwapRes: 2.2.1 ChimeraX-TapeMeasure: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.1.2 ChimeraX-ToolshedUtils: 1.2.1 ChimeraX-Topography: 1.0 ChimeraX-Tug: 1.0.1 ChimeraX-UI: 1.28.4 ChimeraX-uniprot: 2.2.2 ChimeraX-UnitCell: 1.0.1 ChimeraX-ViewDockX: 1.2 ChimeraX-VIPERdb: 1.0 ChimeraX-Vive: 1.1 ChimeraX-VolumeMenu: 1.0.1 ChimeraX-VTK: 1.0 ChimeraX-WavefrontOBJ: 1.0 ChimeraX-WebCam: 1.0.2 ChimeraX-WebServices: 1.1.1 ChimeraX-Zone: 1.0.1 colorama: 0.4.6 comm: 0.1.3 comtypes: 1.1.14 contourpy: 1.0.7 cxservices: 1.2.2 cycler: 0.11.0 Cython: 0.29.33 debugpy: 1.6.7 decorator: 5.1.1 docutils: 0.19 executing: 1.2.0 filelock: 3.9.0 fonttools: 4.39.3 funcparserlib: 1.0.1 grako: 3.16.5 h5py: 3.8.0 html2text: 2020.1.16 idna: 3.4 ihm: 0.35 imagecodecs: 2022.9.26 imagesize: 1.4.1 importlib-metadata: 6.6.0 ipykernel: 6.21.1 ipython: 8.10.0 ipython-genutils: 0.2.0 ipywidgets: 8.0.6 jedi: 0.18.2 Jinja2: 3.1.2 jupyter-client: 8.0.2 jupyter-core: 5.3.0 jupyterlab-widgets: 3.0.7 kiwisolver: 1.4.4 line-profiler: 4.0.2 lxml: 4.9.2 lz4: 4.3.2 MarkupSafe: 2.1.2 matplotlib: 3.6.3 matplotlib-inline: 0.1.6 msgpack: 1.0.4 nest-asyncio: 1.5.6 netCDF4: 1.6.2 networkx: 2.8.8 nibabel: 5.0.1 nptyping: 2.5.0 numexpr: 2.8.4 numpy: 1.23.5 openvr: 1.23.701 packaging: 23.1 ParmEd: 3.4.3 parso: 0.8.3 pep517: 0.13.0 pickleshare: 0.7.5 Pillow: 9.3.0 pip: 23.0 pkginfo: 1.9.6 platformdirs: 3.3.0 prompt-toolkit: 3.0.38 psutil: 5.9.4 pure-eval: 0.2.2 pycollada: 0.7.2 pydicom: 2.3.0 Pygments: 2.14.0 pynrrd: 1.0.0 PyOpenGL: 3.1.5 PyOpenGL-accelerate: 3.1.5 pyparsing: 3.0.9 pyproject-hooks: 1.0.0 PyQt6-commercial: 6.4.2 PyQt6-Qt6: 6.4.3 PyQt6-sip: 13.4.1 PyQt6-WebEngine-commercial: 6.4.0 PyQt6-WebEngine-Qt6: 6.4.3 python-dateutil: 2.8.2 pytz: 2023.3 pywin32: 305 pyzmq: 25.0.2 qtconsole: 5.4.0 QtPy: 2.3.1 RandomWords: 0.4.0 requests: 2.28.2 scipy: 1.9.3 setuptools: 67.4.0 sfftk-rw: 0.7.3 six: 1.16.0 snowballstemmer: 2.2.0 sortedcontainers: 2.4.0 soupsieve: 2.4.1 sphinx: 6.1.3 sphinx-autodoc-typehints: 1.22 sphinxcontrib-applehelp: 1.0.4 sphinxcontrib-blockdiag: 3.0.0 sphinxcontrib-devhelp: 1.0.2 sphinxcontrib-htmlhelp: 2.0.1 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 1.0.3 sphinxcontrib-serializinghtml: 1.1.5 stack-data: 0.6.2 tables: 3.7.0 tcia-utils: 1.2.0 tifffile: 2022.10.10 tinyarray: 1.2.4 tomli: 2.0.1 tornado: 6.3.1 traitlets: 5.9.0 typing-extensions: 4.5.0 tzdata: 2023.3 urllib3: 1.26.15 wcwidth: 0.2.6 webcolors: 1.12 wheel: 0.38.4 wheel-filename: 1.4.1 widgetsnbextension: 4.0.7 WMI: 1.5.1 zipp: 3.15.0 File attachment: ATMcryo monomer.pdb
Attachments (1)
Change History (5)
by , 2 years ago
Attachment: | ATMcryo monomer.pdb added |
---|
comment:1 by , 2 years ago
Component: | Unassigned → Structure Editing |
---|---|
Description: | modified (diff) |
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → accepted |
Summary: | ChimeraX bug report submission → Truncated HIS residue |
comment:2 by , 2 years ago
Hi Ray,
Roughly 40% of the amino acids in your structure are missing their side chains, which is going to produce a pretty inaccurate coulombic depiction (and is the cause of this problem because ChimeraX isn't handling a truncated HIS residue correctly). I would recommend completing the side chains with the Dock Prep tool or dockprep command (this will take several minutes) before using coulombic coloring.
--Eric
Eric Pettersen
UCSF Computer Graphics Lab
comment:3 by , 2 years ago
Thanks, that fixed the problem. -----Original Message----- From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> Sent: Thursday, April 27, 2023 5:04 PM Cc: pett@cgl.ucsf.edu; Truant, Ray <truantr@mcmaster.ca> Subject: Re: [ChimeraX] #8902: Truncated HIS residue #8902: Truncated HIS residue ----------------------------------------+---------------------- Reporter: truantr@… | Owner: pett Type: defect | Status: accepted Priority: normal | Milestone: Component: Structure Editing | Version: Resolution: | Keywords: Blocked By: | Blocking: Notify when closed: | Platform: all Project: ChimeraX | ----------------------------------------+---------------------- Comment (by pett): Hi Ray, Roughly 40% of the amino acids in your structure are missing their side chains, which is going to produce a pretty inaccurate coulombic depiction (and is the cause of this problem because ChimeraX isn't handling a truncated HIS residue correctly). I would recommend completing the side chains with the Dock Prep tool or dockprep command (this will take several minutes) before using coulombic coloring. --Eric Eric Pettersen UCSF Computer Graphics Lab -- Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/8902#comment:2> ChimeraX <https://www.rbvi.ucsf.edu/chimerax/> ChimeraX Issue Tracker
follow-up: 3 comment:4 by , 23 months ago
Resolution: | → fixed |
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Status: | accepted → closed |
Truncated histidines no longer cause Antechamber to run.
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