Opened 2 years ago

Closed 23 months ago

#8902 closed defect (fixed)

Truncated HIS residue

Reported by: truantr@… 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 Eric Pettersen)

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
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    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

ATMcryo monomer.pdb

Attachments (1)

ATMcryo monomer.pdb (1.3 MB ) - added by truantr@… 2 years ago.
Added by email2trac

Download all attachments as: .zip

Change History (5)

by truantr@…, 2 years ago

Attachment: ATMcryo monomer.pdb added

Added by email2trac

comment:1 by Eric Pettersen, 2 years ago

Component: UnassignedStructure Editing
Description: modified (diff)
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionTruncated HIS residue

comment:2 by Eric Pettersen, 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

in reply to:  4 comment:3 by truantr@…, 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

comment:4 by Eric Pettersen, 23 months ago

Resolution: fixed
Status: acceptedclosed

Truncated histidines no longer cause Antechamber to run.

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