gromacs-data 4.5.5-2 / usr / share / gromacs / top / charmm27.ff / ffbonded.itp

This file is indexed.

/usr/share/gromacs/top/charmm27.ff/ffbonded.itp is in gromacs-data 4.5.5-2.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

   1
   2
   3
   4
   5
   6
   7
   8
   9
  10
  11
  12
  13
  14
  15
  16
  17
  18
  19
  20
  21
  22
  23
  24
  25
  26
  27
  28
  29
  30
  31
  32
  33
  34
  35
  36
  37
  38
  39
  40
  41
  42
  43
  44
  45
  46
  47
  48
  49
  50
  51
  52
  53
  54
  55
  56
  57
  58
  59
  60
  61
  62
  63
  64
  65
  66
  67
  68
  69
  70
  71
  72
  73
  74
  75
  76
  77
  78
  79
  80
  81
  82
  83
  84
  85
  86
  87
  88
  89
  90
  91
  92
  93
  94
  95
  96
  97
  98
  99
 100
 101
 102
 103
 104
 105
 106
 107
 108
 109
 110
 111
 112
 113
 114
 115
 116
 117
 118
 119
 120
 121
 122
 123
 124
 125
 126
 127
 128
 129
 130
 131
 132
 133
 134
 135
 136
 137
 138
 139
 140
 141
 142
 143
 144
 145
 146
 147
 148
 149
 150
 151
 152
 153
 154
 155
 156
 157
 158
 159
 160
 161
 162
 163
 164
 165
 166
 167
 168
 169
 170
 171
 172
 173
 174
 175
 176
 177
 178
 179
 180
 181
 182
 183
 184
 185
 186
 187
 188
 189
 190
 191
 192
 193
 194
 195
 196
 197
 198
 199
 200
 201
 202
 203
 204
 205
 206
 207
 208
 209
 210
 211
 212
 213
 214
 215
 216
 217
 218
 219
 220
 221
 222
 223
 224
 225
 226
 227
 228
 229
 230
 231
 232
 233
 234
 235
 236
 237
 238
 239
 240
 241
 242
 243
 244
 245
 246
 247
 248
 249
 250
 251
 252
 253
 254
 255
 256
 257
 258
 259
 260
 261
 262
 263
 264
 265
 266
 267
 268
 269
 270
 271
 272
 273
 274
 275
 276
 277
 278
 279
 280
 281
 282
 283
 284
 285
 286
 287
 288
 289
 290
 291
 292
 293
 294
 295
 296
 297
 298
 299
 300
 301
 302
 303
 304
 305
 306
 307
 308
 309
 310
 311
 312
 313
 314
 315
 316
 317
 318
 319
 320
 321
 322
 323
 324
 325
 326
 327
 328
 329
 330
 331
 332
 333
 334
 335
 336
 337
 338
 339
 340
 341
 342
 343
 344
 345
 346
 347
 348
 349
 350
 351
 352
 353
 354
 355
 356
 357
 358
 359
 360
 361
 362
 363
 364
 365
 366
 367
 368
 369
 370
 371
 372
 373
 374
 375
 376
 377
 378
 379
 380
 381
 382
 383
 384
 385
 386
 387
 388
 389
 390
 391
 392
 393
 394
 395
 396
 397
 398
 399
 400
 401
 402
 403
 404
 405
 406
 407
 408
 409
 410
 411
 412
 413
 414
 415
 416
 417
 418
 419
 420
 421
 422
 423
 424
 425
 426
 427
 428
 429
 430
 431
 432
 433
 434
 435
 436
 437
 438
 439
 440
 441
 442
 443
 444
 445
 446
 447
 448
 449
 450
 451
 452
 453
 454
 455
 456
 457
 458
 459
 460
 461
 462
 463
 464
 465
 466
 467
 468
 469
 470
 471
 472
 473
 474
 475
 476
 477
 478
 479
 480
 481
 482
 483
 484
 485
 486
 487
 488
 489
 490
 491
 492
 493
 494
 495
 496
 497
 498
 499
 500
 501
 502
 503
 504
 505
 506
 507
 508
 509
 510
 511
 512
 513
 514
 515
 516
 517
 518
 519
 520
 521
 522
 523
 524
 525
 526
 527
 528
 529
 530
 531
 532
 533
 534
 535
 536
 537
 538
 539
 540
 541
 542
 543
 544
 545
 546
 547
 548
 549
 550
 551
 552
 553
 554
 555
 556
 557
 558
 559
 560
 561
 562
 563
 564
 565
 566
 567
 568
 569
 570
 571
 572
 573
 574
 575
 576
 577
 578
 579
 580
 581
 582
 583
 584
 585
 586
 587
 588
 589
 590
 591
 592
 593
 594
 595
 596
 597
 598
 599
 600
 601
 602
 603
 604
 605
 606
 607
 608
 609
 610
 611
 612
 613
 614
 615
 616
 617
 618
 619
 620
 621
 622
 623
 624
 625
 626
 627
 628
 629
 630
 631
 632
 633
 634
 635
 636
 637
 638
 639
 640
 641
 642
 643
 644
 645
 646
 647
 648
 649
 650
 651
 652
 653
 654
 655
 656
 657
 658
 659
 660
 661
 662
 663
 664
 665
 666
 667
 668
 669
 670
 671
 672
 673
 674
 675
 676
 677
 678
 679
 680
 681
 682
 683
 684
 685
 686
 687
 688
 689
 690
 691
 692
 693
 694
 695
 696
 697
 698
 699
 700
 701
 702
 703
 704
 705
 706
 707
 708
 709
 710
 711
 712
 713
 714
 715
 716
 717
 718
 719
 720
 721
 722
 723
 724
 725
 726
 727
 728
 729
 730
 731
 732
 733
 734
 735
 736
 737
 738
 739
 740
 741
 742
 743
 744
 745
 746
 747
 748
 749
 750
 751
 752
 753
 754
 755
 756
 757
 758
 759
 760
 761
 762
 763
 764
 765
 766
 767
 768
 769
 770
 771
 772
 773
 774
 775
 776
 777
 778
 779
 780
 781
 782
 783
 784
 785
 786
 787
 788
 789
 790
 791
 792
 793
 794
 795
 796
 797
 798
 799
 800
 801
 802
 803
 804
 805
 806
 807
 808
 809
 810
 811
 812
 813
 814
 815
 816
 817
 818
 819
 820
 821
 822
 823
 824
 825
 826
 827
 828
 829
 830
 831
 832
 833
 834
 835
 836
 837
 838
 839
 840
 841
 842
 843
 844
 845
 846
 847
 848
 849
 850
 851
 852
 853
 854
 855
 856
 857
 858
 859
 860
 861
 862
 863
 864
 865
 866
 867
 868
 869
 870
 871
 872
 873
 874
 875
 876
 877
 878
 879
 880
 881
 882
 883
 884
 885
 886
 887
 888
 889
 890
 891
 892
 893
 894
 895
 896
 897
 898
 899
 900
 901
 902
 903
 904
 905
 906
 907
 908
 909
 910
 911
 912
 913
 914
 915
 916
 917
 918
 919
 920
 921
 922
 923
 924
 925
 926
 927
 928
 929
 930
 931
 932
 933
 934
 935
 936
 937
 938
 939
 940
 941
 942
 943
 944
 945
 946
 947
 948
 949
 950
 951
 952
 953
 954
 955
 956
 957
 958
 959
 960
 961
 962
 963
 964
 965
 966
 967
 968
 969
 970
 971
 972
 973
 974
 975
 976
 977
 978
 979
 980
 981
 982
 983
 984
 985
 986
 987
 988
 989
 990
 991
 992
 993
 994
 995
 996
 997
 998
 999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
[ bondtypes ]
; i	j	func	b0	kb
CST	OST	1	0.116	784884.928
SS	FE	1	0.232	209200.0
C	C	1	0.1335	502080.0
CA	CA	1	0.1375	255224.0
CE1	CE1	1	0.134	368192.0
CE1	CE2	1	0.1342	418400.0
CE1	CT2	1	0.1502	305432.0
CE1	CT3	1	0.1504	320494.4
CE2	CE2	1	0.133	426768.0
CP1	C	1	0.149	209200.0
CP1	CC	1	0.149	209200.0
CP1	CD	1	0.149	167360.0
CP2	CP1	1	0.1527	186188.0
CP2	CP2	1	0.1537	186188.0
CP3	CP2	1	0.1537	186188.0
CPB	CE1	1	0.138	376560.0
CPB	CPA	1	0.14432	250872.64
CPB	CPB	1	0.13464	285097.76
CPH1	CPH1	1	0.136	343088.0
CPM	CPA	1	0.13716	301248.0
CPT	CA	1	0.1368	255224.0
CPT	CPT	1	0.14	301248.0
CT1	C	1	0.149	209200.0
CT1	CC	1	0.1522	167360.0
CT1	CD	1	0.1522	167360.0
CT1	CT1	1	0.15	186188.0
CT2	C	1	0.149	209200.0
CT2	CA	1	0.149	192464.0
CT2	CC	1	0.1522	167360.0
CT2	CD	1	0.1522	167360.0
CT2	CPB	1	0.149	192464.0
CT2	CPH1	1	0.15	192154.384
CT2	CT1	1	0.1538	186188.0
CT2	CT2	1	0.153	186188.0
CT3	C	1	0.149	209200.0
CT3	CA	1	0.149	192464.0
CT3	CC	1	0.1522	167360.0
CT3	CD	1	0.1522	167360.0
CT3	CPB	1	0.149	192464.0
CT3	CPH1	1	0.15	192154.384
CT3	CS	1	0.1531	158992.0
CT3	CT1	1	0.1538	186188.0
CT3	CT2	1	0.1528	186188.0
CT3	CT3	1	0.153	186188.0
CY	CA	1	0.1365	292880.0
CY	CPT	1	0.144	292880.0
CY	CT2	1	0.151	192464.0
FE	CM	1	0.19	215894.4
FE	CPM	1	0.33814	0.0
H	CD	1	0.111	276144.0
HA	CA	1	0.1083	284512.0
HA	CC	1	0.11	265374.384
HA	CP2	1	0.1111	258571.2
HA	CP3	1	0.1111	258571.2
HA	CPM	1	0.109	307607.68
HA	CS	1	0.1111	251040.0
HA	CT1	1	0.1111	258571.2
HA	CT2	1	0.1111	258571.2
HA	CT3	1	0.1111	269449.6
HA	CY	1	0.108	276144.0
HE1	CE1	1	0.11	301666.4
HE2	CE2	1	0.11	305432.0
HB	CP1	1	0.108	276144.0
HB	CT1	1	0.108	276144.0
HB	CT2	1	0.108	276144.0
HB	CT3	1	0.108	276144.0
HP	CA	1	0.108	284512.0
HP	CY	1	0.108	292880.0
HR1	CPH1	1	0.1083	313800.0
HR1	CPH2	1	0.109	284512.0
HR2	CPH2	1	0.107	278654.4
HR3	CPH1	1	0.1083	305432.0
HT	HT	1	0.15139	0.0
N	C	1	0.13	217568.0
N	CP1	1	0.1434	267776.0
N	CP3	1	0.1455	267776.0
NC2	C	1	0.1365	387438.4
NC2	CT2	1	0.149	218404.8
NC2	CT3	1	0.149	218404.8
NC2	HC	1	0.1	380744.0
NH1	C	1	0.1345	309616.0
NH1	CT1	1	0.143	267776.0
NH1	CT2	1	0.143	267776.0
NH1	CT3	1	0.143	267776.0
NH1	H	1	0.0997	368192.0
NH1	HC	1	0.098	338904.0
NH2	CC	1	0.136	359824.0
NH2	CT2	1	0.1455	200832.0
NH2	CT3	1	0.1455	200832.0
NH2	H	1	0.1	401664.0
NH2	HC	1	0.1	384928.0
NH3	CT1	1	0.148	167360.0
NH3	CT2	1	0.148	167360.0
NH3	CT3	1	0.148	167360.0
NH3	HC	1	0.104	337230.4
NP	CP1	1	0.1485	267776.0
NP	CP3	1	0.1502	267776.0
NP	HC	1	0.1006	384928.0
NPH	CPA	1	0.13757	315640.96
NPH	FE	1	0.1958	226103.36
NR1	CPH1	1	0.138	334720.0
NR1	CPH2	1	0.136	334720.0
NR1	H	1	0.1	389948.8
NR2	CPH1	1	0.138	334720.0
NR2	CPH2	1	0.132	334720.0
NR2	FE	1	0.22	54392.0
NR3	CPH1	1	0.137	317984.0
NR3	CPH2	1	0.132	317984.0
NR3	H	1	0.1	379070.4
NY	CA	1	0.137	225936.0
NY	CPT	1	0.1375	225936.0
NY	H	1	0.0976	389112.0
O	C	1	0.123	518816.0
O	CC	1	0.123	543920.0
OB	CC	1	0.122	627600.0
OB	CD	1	0.122	627600.0
OC	CA	1	0.126	439320.0
OC	CC	1	0.126	439320.0
OC	CT2	1	0.133	376560.0
OC	CT3	1	0.133	376560.0
OH1	CA	1	0.1411	279742.24
OH1	CD	1	0.14	192464.0
OH1	CT1	1	0.142	358150.4
OH1	CT2	1	0.142	358150.4
OH1	CT3	1	0.142	358150.4
OH1	H	1	0.096	456056.0
OM	CM	1	0.1128	933032.0
OM	FE	1	0.18	209200.0
OM	OM	1	0.123	502080.0
OS	CD	1	0.1334	125520.0
OS	CT3	1	0.143	284512.0
OT	HT	1	0.09572	376560.0
S	CT2	1	0.1818	165686.4
S	CT3	1	0.1816	200832.0
S	HS	1	0.1325	230120.0
SM	CT2	1	0.1816	179075.2
SM	CT3	1	0.1816	179075.2
SM	SM	1	0.2029	144766.4
SS	CS	1	0.1836	171544.0
CTL3	CL	1	0.1522	167360.0
CTL2	CL	1	0.1522	167360.0
CTL1	CL	1	0.1522	167360.0
OBL	CL	1	0.122	627600.0
OCL	CL	1	0.126	439320.0
OSL	CL	1	0.1334	125520.0
OHL	CL	1	0.14	192464.0
HOL	OHL	1	0.096	456056.0
CTL1	HAL1	1	0.1111	258571.2
CTL2	HAL2	1	0.1111	258571.2
CTL3	HAL3	1	0.1111	269449.6
CTL3	OSL	1	0.143	284512.0
CTL2	OSL	1	0.143	284512.0
CTL1	OSL	1	0.143	284512.0
OSL	PL	1	0.16	225936.0
O2L	PL	1	0.148	485344.0
OHL	PL	1	0.159	198321.6
NH3L	HCL	1	0.104	343088.0
NH3L	CTL2	1	0.151	218404.8
NTL	CTL2	1	0.151	179912.0
NTL	CTL5	1	0.151	179912.0
CTL5	HL	1	0.108	251040.0
CTL2	HL	1	0.108	251040.0
CTL1	CTL1	1	0.15	186188.0
CTL1	CTL2	1	0.1538	186188.0
CTL1	CTL3	1	0.1538	186188.0
CTL2	CTL2	1	0.153	186188.0
CTL2	CTL3	1	0.1528	186188.0
CTL3	CTL3	1	0.153	186188.0
OHL	CTL1	1	0.142	358150.4
OHL	CTL2	1	0.142	358150.4
OHL	CTL3	1	0.142	358150.4
SL	O2L	1	0.1448	451872.0
SL	OSL	1	0.1575	209200.0
CEL2	CEL2	1	0.133	426768.0
HEL2	CEL2	1	0.11	305432.0
CEL1	CTL3	1	0.1504	320494.4
CEL1	CEL2	1	0.1342	418400.0
HEL1	CEL1	1	0.11	301666.4
CEL1	CTL2	1	0.1502	305432.0
CEL1	CEL1	1	0.134	368192.0
; ### for NH2 terminal
NH2	CT1	1	0.1455	200832.0


[ constrainttypes ]
; this section is copied from OPLS. In theory we could recalculate
; optimal geometries from charmm values, but since pratical equilibrium
; geometries do not correspond exactly to these values anyway it is not
; worth the effort...
#ifdef HEAVY_H
; account for larger inertia with heavy hydrogens
; constraints for the rigid NH3 groups
MNH3     CT1   2    0.191406
MNH3     CT2   2    0.191406
MNH3     CT3   2    0.191406
MNH3    MNH3   2    0.165238
; constraints for rigid ch3
MCH3     CT1   2    0.206892
MCH3     CT2   2    0.206000
MCH3     CT3   2    0.206179
MCH3    MCH3   2    0.187164
MCH3S      S   2    0.233335
MCH3S  MCH3S   2    0.185689
#else
; no heavy hydrogens.
; constraints for the rigid NH3 groups
MNH3     CT1   2    0.159603
MNH3     CT2   2    0.159603
MNH3     CT3   2    0.159603
MNH3    MNH3   2    0.082619
; constraints for rigid ch3
MCH3     CT1   2    0.168122
MCH3     CT2   2    0.167162
MCH3     CT3   2    0.167354
MCH3    MCH3   2    0.093582
MCH3S      S   2    0.195314
MCH3S  MCH3S   2    0.092844
#endif
; angle-derived constraints for OH and SH groups in proteins
; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
CA        H   2     0.193641
CD        H   2     0.200439
CT1       H   2     0.192081
CT2       H   2     0.192081
CT3       H   2     0.192081
CT2      HS   2     0.234108
CT3      HS   2     0.233942

[ angletypes ]
; i	j	k	func	th0	cth	ub0	cub
OST	CST	OST	5	180.0000	25104.0	0.0	0.0
CS	SS	FE	5	100.6	418.4	0.0	0.0
SS	FE	NPH	5	90.0	836.8	0.0	0.0
CA	CA	CA	5	120.00	334.72	0.24162	29288.0
CE1	CE1	CT2	5	123.50	401.664	0.0	0.0
CE1	CE1	CT3	5	123.50	401.664	0.0	0.0
CE1	CT2	CT3	5	112.20	267.776	0.0	0.0
CE2	CE1	CT2	5	126.00	401.664	0.0	0.0
CE2	CE1	CT3	5	125.20	393.296	0.0	0.0
CP1	N	C	5	117.0000	502.08	0.0	0.0
CP2	CP1	C	5	112.3000	435.136	0.0	0.0
CP2	CP1	CC	5	112.3000	435.136	0.0	0.0
CP2	CP1	CD	5	112.3000	418.4	0.0	0.0
CP2	CP2	CP1	5	108.5000	585.76	0.0	0.0
CP3	CP2	CP2	5	108.5000	585.76	0.0	0.0
CP3	N	C	5	117.0000	502.08	0.0	0.0
CP3	N	CP1	5	114.2000	836.8	0.0	0.0
CP3	NP	CP1	5	111.0000	836.8	0.0	0.0
CPA	CPB	CE1	5	126.7400	585.76	0.0	0.0
CPA	CPM	CPA	5	125.1200	788.2656	0.0	0.0
CPA	NPH	CPA	5	103.9000	1165.6624	0.0	0.0
CPB	CE1	CE2	5	121.5000	585.76	0.0	0.0
CPB	CPB	CE1	5	126.7500	585.76	0.0	0.0
CPB	CPB	CPA	5	106.5100	257.7344	0.0	0.0
CPH2	NR1	CPH1	5	107.5000	1087.84	0.0	0.0
CPH2	NR2	CPH1	5	104.0000	1087.84	0.0	0.0
CPH2	NR3	CPH1	5	108.0000	1213.36	0.0	0.0
CPM	CPA	CPB	5	124.0700	515.4688	0.0	0.0
CPT	CA	CA	5	118.0000	502.08	0.0	0.0
CPT	CPT	CA	5	122.0000	502.08	0.0	0.0
CPT	CY	CA	5	107.40	1004.16	0.2261	20920.0
CPT	NY	CA	5	108.0000	920.48	0.0	0.0
CT1	CT1	C	5	108.0000	435.136	0.0	0.0
CT1	CT1	CC	5	108.0000	435.136	0.0	0.0
CT1	CT1	CT1	5	111.00	446.4328	0.2561	6694.4
CT1	CT2	CA	5	107.5000	433.4624	0.0	0.0
CT1	CT2	CC	5	108.0000	435.136	0.0	0.0
CT1	CT2	CD	5	108.0000	435.136	0.0	0.0
CT1	CT2	CPH1	5	113.0000	488.2728	0.0	0.0
CT1	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT1	NH1	C	5	120.0000	418.4	0.0	0.0
CT2	CA	CA	5	122.3000	383.2544	0.0	0.0
CT2	CPB	CPA	5	126.7400	543.92	0.0	0.0
CT2	CPB	CPB	5	126.7500	543.92	0.0	0.0
CT2	CPH1	CPH1	5	130.0000	383.2544	0.0	0.0
CT2	CT1	C	5	108.0000	435.136	0.0	0.0
CT2	CT1	CC	5	108.0000	435.136	0.0	0.0
CT2	CT1	CD	5	108.0000	435.136	0.0	0.0
CT2	CT1	CT1	5	111.00	446.4328	0.2561	6694.4
CT2	CT2	C	5	108.0000	435.136	0.0	0.0
CT2	CT2	CC	5	108.0000	435.136	0.0	0.0
CT2	CT2	CD	5	108.0000	435.136	0.0	0.0
CT2	CT2	CPB	5	113.0000	585.76	0.0	0.0
CT2	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT2	CT2	CT2	5	113.60	488.2728	0.2561	9338.688
CT2	CT3	CT1	5	113.50	488.2728	0.2561	9338.688
CT2	CY	CA	5	129.4000	383.2544	0.0	0.0
CT2	CY	CPT	5	124.0000	383.2544	0.0	0.0
CT2	NC2	C	5	120.0000	521.3264	0.0	0.0
CT2	NH1	C	5	120.0000	418.4	0.0	0.0
CT2	OS	CD	5	109.60	334.72	0.22651	25104.0
CT3	CA	CA	5	122.3000	383.2544	0.0	0.0
CT3	CPB	CPA	5	126.7400	543.92	0.0	0.0
CT3	CPB	CPB	5	126.7500	543.92	0.0	0.0
CT3	CPH1	CPH1	5	130.0000	383.2544	0.0	0.0
CT3	CT1	C	5	108.0000	435.136	0.0	0.0
CT3	CT1	CC	5	108.0000	435.136	0.0	0.0
CT3	CT1	CT1	5	108.50	446.4328	0.2561	6694.4
CT3	CT1	CT2	5	114.00	446.4328	0.2561	6694.4
CT3	CT1	CT3	5	114.00	446.4328	0.2561	6694.4
CT3	CT2	CA	5	107.5000	433.4624	0.0	0.0
CT3	CT2	CPH1	5	113.0000	488.2728	0.0	0.0
CT3	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT3	CT2	CT2	5	115.00	485.344	0.2561	6694.4
CT3	CT2	CT3	5	114.00	446.4328	0.2561	6694.4
CT3	NC2	C	5	120.0000	521.3264	0.0	0.0
CT3	NH1	C	5	120.0000	418.4	0.0	0.0
CT3	OS	CD	5	109.60	334.72	0.22651	25104.0
CT3	S	CT2	5	95.0000	284.512	0.0	0.0
CY	CPT	CA	5	130.6000	1338.88	0.0	0.0
CY	CPT	CPT	5	107.4000	920.48	0.0	0.0
CY	CT2	CT1	5	114.0000	488.2728	0.0	0.0
CY	CT2	CT3	5	114.0000	488.2728	0.0	0.0
FE	NPH	CPA	5	128.0500	804.5832	0.0	0.0
FE	NR2	CPH1	5	133.0000	251.04	0.0	0.0
FE	NR2	CPH2	5	123.0000	251.04	0.0	0.0
H	NH1	C	5	123.0000	284.512	0.0	0.0
H	NH1	CT1	5	117.0000	292.88	0.0	0.0
H	NH1	CT2	5	117.0000	292.88	0.0	0.0
H	NH1	CT3	5	117.0000	292.88	0.0	0.0
H	NH2	CC	5	120.0000	418.4	0.0	0.0
H	NH2	H	5	120.0000	192.464	0.0	0.0
H	NR1	CPH1	5	125.50	251.04	0.215	16736.0
H	NR1	CPH2	5	127.00	251.04	0.214	16736.0
H	NR3	CPH1	5	126.00	209.2	0.213	12552.0
H	NR3	CPH2	5	126.00	209.2	0.209	12552.0
H	NY	CA	5	126.0000	234.304	0.0	0.0
H	NY	CPT	5	126.0000	234.304	0.0	0.0
H	OH1	CA	5	108.0000	543.92	0.0	0.0
H	OH1	CD	5	115.0000	460.24	0.0	0.0
H	OH1	CT1	5	106.0000	481.16	0.0	0.0
H	OH1	CT2	5	106.0000	481.16	0.0	0.0
H	OH1	CT3	5	106.0000	481.16	0.0	0.0
HA	CA	CA	5	120.00	242.672	0.21525	20920.0
HA	CA	CPT	5	122.0000	343.088	0.0	0.0
HA	CA	CY	5	125.00	267.776	0.2173	20920.0
HA	CP2	CP1	5	110.10	279.74224	0.2179	18853.104
HA	CP2	CP2	5	110.10	221.752	0.2179	18853.104
HA	CP2	CP3	5	110.10	221.752	0.2179	18853.104
HA	CP2	HA	5	109.00	297.064	0.1802	4518.72
HA	CP3	CP2	5	110.10	221.752	0.2179	18853.104
HA	CP3	HA	5	109.00	297.064	0.1802	4518.72
HA	CPM	CPA	5	117.4400	106.2736	0.0	0.0
HA	CPM	FE	5	180.0000	0.0	0.0	0.0
HA	CS	CT3	5	110.10	289.5328	0.2179	18853.104
HA	CS	HA	5	108.40	297.064	0.1775	11715.2
HA	CT1	C	5	109.50	276.144	0.2163	25104.0
HA	CT1	CD	5	109.50	276.144	0.2163	25104.0
HA	CT1	CT1	5	110.10	288.696	0.2179	18853.104
HA	CT1	CT2	5	110.10	288.696	0.2179	18853.104
HA	CT1	CT3	5	110.10	288.696	0.2179	18853.104
HA	CT1	HA	5	109.00	297.064	0.1802	4518.72
HA	CT2	C	5	109.50	276.144	0.2163	25104.0
HA	CT2	CA	5	107.5000	412.5424	0.0	0.0
HA	CT2	CC	5	109.50	276.144	0.2163	25104.0
HA	CT2	CD	5	109.50	276.144	0.2163	25104.0
HA	CT2	CE1	5	111.50	376.56	0.0	0.0
HA	CT2	CPB	5	109.5000	418.4	0.0	0.0
HA	CT2	CPH1	5	109.5000	279.74224	0.0	0.0
HA	CT2	CT1	5	110.10	279.74224	0.2179	18853.104
HA	CT2	CT2	5	110.10	221.752	0.2179	18853.104
HA	CT2	CT3	5	110.10	289.5328	0.2179	18853.104
HA	CT2	CY	5	109.5000	279.74224	0.0	0.0
HA	CT2	HA	5	109.00	297.064	0.1802	4518.72
HA	CT3	C	5	109.50	276.144	0.2163	25104.0
HA	CT3	CA	5	107.5000	412.5424	0.0	0.0
HA	CT3	CC	5	109.50	276.144	0.2163	25104.0
HA	CT3	CD	5	109.50	276.144	0.2163	25104.0
HA	CT3	CE1	5	111.50	351.456	0.0	0.0
HA	CT3	CPB	5	109.5000	418.4	0.0	0.0
HA	CT3	CPH1	5	109.5000	279.74224	0.0	0.0
HA	CT3	CS	5	110.10	289.5328	0.2179	18853.104
HA	CT3	CT1	5	110.10	279.74224	0.2179	18853.104
HA	CT3	CT2	5	110.10	289.5328	0.2179	18853.104
HA	CT3	CT3	5	110.10	313.8	0.2179	18853.104
HA	CT3	HA	5	108.40	297.064	0.1802	4518.72
HA	CY	CA	5	126.40	167.36	0.2186	20920.0
HA	CY	CPT	5	126.40	267.776	0.2255	20920.0
HE1	CE1	CE1	5	119.50	435.136	0.0	0.0
HE1	CE1	CE2	5	118.00	351.456	0.0	0.0
HE1	CE1	CT2	5	116.00	334.72	0.0	0.0
HE1	CE1	CT3	5	117.00	184.096	0.0	0.0
HE1	CE1	CPB	5	120.0000	418.4	0.0	0.0
HE2	CE2	CE1	5	120.50	376.56	0.0	0.0
HE2	CE2	CE2	5	120.50	464.424	0.0	0.0
HE2	CE2	HE2	5	119.00	158.992	0.0	0.0
HB	CP1	C	5	112.0000	418.4	0.0	0.0
HB	CP1	CC	5	112.0000	418.4	0.0	0.0
HB	CP1	CD	5	112.0000	418.4	0.0	0.0
HB	CP1	CP2	5	118.0000	292.88	0.0	0.0
HB	CT1	C	5	109.5000	418.4	0.0	0.0
HB	CT1	CC	5	109.5000	418.4	0.0	0.0
HB	CT1	CD	5	109.5000	418.4	0.0	0.0
HB	CT1	CT1	5	111.0000	292.88	0.0	0.0
HB	CT1	CT2	5	111.0000	292.88	0.0	0.0
HB	CT1	CT3	5	111.0000	292.88	0.0	0.0
HB	CT2	C	5	109.5000	418.4	0.0	0.0
HB	CT2	CC	5	109.5000	418.4	0.0	0.0
HB	CT2	CD	5	109.5000	418.4	0.0	0.0
HB	CT2	HB	5	115.0000	301.248	0.0	0.0
HB	CT3	C	5	109.5000	418.4	0.0	0.0
HC	NC2	C	5	120.0000	410.032	0.0	0.0
HC	NC2	CT2	5	120.0000	338.0672	0.0	0.0
HC	NC2	CT3	5	120.0000	338.0672	0.0	0.0
HC	NC2	HC	5	120.0000	209.2	0.0	0.0
HC	NH2	CT2	5	111.0000	418.4	0.0	0.0
HC	NH2	CT3	5	111.0000	418.4	0.0	0.0
HC	NH2	HC	5	106.5000	326.352	0.0	0.0
HC	NH3	CT1	5	109.50	251.04	0.2074	16736.0
HC	NH3	CT2	5	109.50	251.04	0.2074	16736.0
HC	NH3	CT3	5	109.50	251.04	0.2074	16736.0
HC	NH3	HC	5	109.5000	368.192	0.0	0.0
HC	NP	CP1	5	109.50	276.144	0.2056	3347.2
HC	NP	CP3	5	109.50	276.144	0.2056	3347.2
HC	NP	HC	5	107.5000	426.768	0.0	0.0
HP	CA	CA	5	120.00	251.04	0.21525	18409.6
HP	CA	CPT	5	122.00	251.04	0.2146	18409.6
HP	CA	CY	5	125.00	267.776	0.2173	20920.0
HP	CY	CA	5	126.40	267.776	0.2186	20920.0
HP	CY	CPT	5	126.40	267.776	0.2255	20920.0
HR1	CPH1	CPH1	5	130.00	184.096	0.2215	12552.0
HR3	CPH1	CPH1	5	130.00	209.2	0.22	16736.0
HS	S	CT2	5	95.0000	324.6784	0.0	0.0
HS	S	CT3	5	95.0000	359.824	0.0	0.0
HT	OT	HT	5	104.5200	460.24	0.0	0.0
N	C	CP1	5	112.5000	167.36	0.0	0.0
N	C	CT1	5	112.5000	167.36	0.0	0.0
N	C	CT2	5	112.5000	167.36	0.0	0.0
N	C	CT3	5	112.5000	167.36	0.0	0.0
N	CP1	C	5	108.2000	418.4	0.0	0.0
N	CP1	CC	5	108.2000	418.4	0.0	0.0
N	CP1	CD	5	108.2000	418.4	0.0	0.0
N	CP1	CP2	5	110.8000	585.76	0.0	0.0
N	CP1	HB	5	112.0000	401.664	0.0	0.0
N	CP3	CP2	5	110.5000	585.76	0.0	0.0
N	CP3	HA	5	108.0000	401.664	0.0	0.0
NC2	C	NC2	5	120.00	435.136	0.23642	75312.0
NC2	CT2	CT2	5	107.5000	566.5136	0.0	0.0
NC2	CT2	HA	5	107.5000	430.952	0.0	0.0
NC2	CT3	HA	5	107.5000	430.952	0.0	0.0
NH1	C	CP1	5	116.5000	669.44	0.0	0.0
NH1	C	CT1	5	116.5000	669.44	0.0	0.0
NH1	C	CT2	5	116.5000	669.44	0.0	0.0
NH1	C	CT3	5	116.5000	669.44	0.0	0.0
NH1	CT1	C	5	107.0000	418.4	0.0	0.0
NH1	CT1	CC	5	107.0000	418.4	0.0	0.0
NH1	CT1	CD	5	107.0000	418.4	0.0	0.0
NH1	CT1	CT1	5	113.5000	585.76	0.0	0.0
NH1	CT1	CT2	5	113.5000	585.76	0.0	0.0
NH1	CT1	CT3	5	113.5000	585.76	0.0	0.0
NH1	CT1	HB	5	108.0000	401.664	0.0	0.0
NH1	CT2	C	5	107.0000	418.4	0.0	0.0
NH1	CT2	CC	5	107.0000	418.4	0.0	0.0
NH1	CT2	CD	5	107.0000	418.4	0.0	0.0
NH1	CT2	CT2	5	113.5000	585.76	0.0	0.0
NH1	CT2	HA	5	109.5000	430.952	0.0	0.0
NH1	CT2	HB	5	108.0000	401.664	0.0	0.0
NH1	CT3	HA	5	109.5000	430.952	0.0	0.0
NH2	CC	CP1	5	112.5000	669.44	0.0	0.0
NH2	CC	CT1	5	116.50	418.4	0.245	41840.0
NH2	CC	CT2	5	116.50	418.4	0.245	41840.0
NH2	CC	CT3	5	116.50	418.4	0.245	41840.0
NH2	CC	HA	5	111.00	368.192	0.198	41840.0
NH2	CT2	HA	5	109.50	317.984	0.214	41840.0
NH2	CT2	HB	5	109.50	317.984	0.214	41840.0
NH2	CT2	CD	5	108.0000	435.136	0.0	0.0
NH2	CT2	CT2	5	110.0000	566.5136	0.0	0.0
NH2	CT3	HA	5	109.50	317.984	0.214	41840.0
NH3	CT1	C	5	110.0000	365.6816	0.0	0.0
NH3	CT1	CC	5	110.0000	365.6816	0.0	0.0
NH3	CT1	CT1	5	110.0000	566.5136	0.0	0.0
NH3	CT1	CT2	5	110.0000	566.5136	0.0	0.0
NH3	CT1	CT3	5	110.0000	566.5136	0.0	0.0
NH3	CT1	HB	5	107.5000	430.952	0.0	0.0
NH3	CT2	C	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CC	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CD	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CT2	5	110.0000	566.5136	0.0	0.0
NH3	CT2	HA	5	107.50	376.56	0.2101	29288.0
NH3	CT2	HB	5	107.5000	430.952	0.0	0.0
NH3	CT3	HA	5	107.50	376.56	0.2101	29288.0
NP	CP1	C	5	106.0000	418.4	0.0	0.0
NP	CP1	CC	5	106.0000	418.4	0.0	0.0
NP	CP1	CD	5	106.0000	418.4	0.0	0.0
NP	CP1	CP2	5	108.5000	585.76	0.0	0.0
NP	CP1	HB	5	107.5000	430.952	0.0	0.0
NP	CP3	CP2	5	108.5000	585.76	0.0	0.0
NP	CP3	HA	5	109.1500	430.952	0.0	0.0
NPH	CPA	CPB	5	111.5400	1020.896	0.0	0.0
NPH	CPA	CPM	5	124.3900	736.384	0.0	0.0
NPH	FE	CM	5	90.0000	418.4	0.0	0.0
NPH	FE	CPM	5	45.0000	0.0	0.0	0.0
NPH	FE	NPH	5	90.0000	120.41552	0.0	0.0
NR1	CPH1	CPH1	5	106.0000	1087.84	0.0	0.0
NR1	CPH1	CT2	5	124.0000	383.2544	0.0	0.0
NR1	CPH1	CT3	5	124.0000	383.2544	0.0	0.0
NR1	CPH1	HR3	5	124.00	209.2	0.214	16736.0
NR1	CPH2	HR1	5	122.50	209.2	0.214	16736.0
NR2	CPH1	CPH1	5	110.0000	1087.84	0.0	0.0
NR2	CPH1	CT2	5	120.0000	383.2544	0.0	0.0
NR2	CPH1	HR3	5	120.00	209.2	0.214	16736.0
NR2	CPH2	HR1	5	125.00	209.2	0.212	16736.0
NR2	CPH2	NR1	5	112.5000	1087.84	0.0	0.0
NR2	FE	CM	5	180.0000	418.4	0.0	0.0
NR2	FE	NPH	5	90.0000	418.4	0.0	0.0
NR3	CPH1	CPH1	5	108.0000	1213.36	0.0	0.0
NR3	CPH1	CT2	5	122.0000	383.2544	0.0	0.0
NR3	CPH1	HR1	5	122.00	184.096	0.218	12552.0
NR3	CPH2	HR2	5	126.00	267.776	0.214	20920.0
NR3	CPH2	NR3	5	108.0000	1213.36	0.0	0.0
NY	CA	CY	5	110.00	1004.16	0.224	20920.0
NY	CA	HA	5	125.00	267.776	0.2177	20920.0
NY	CA	HP	5	125.00	267.776	0.2177	20920.0
NY	CPT	CA	5	130.6000	1338.88	0.0	0.0
NY	CPT	CPT	5	107.4000	920.48	0.0	0.0
O	C	CP1	5	118.0000	669.44	0.0	0.0
O	C	CT1	5	121.0000	669.44	0.0	0.0
O	C	CT2	5	121.0000	669.44	0.0	0.0
O	C	CT3	5	121.0000	669.44	0.0	0.0
O	C	H	5	121.7000	418.4	0.0	0.0
O	C	N	5	122.5000	669.44	0.0	0.0
O	C	NH1	5	122.5000	669.44	0.0	0.0
O	CC	CP1	5	118.0000	669.44	0.0	0.0
O	CC	CT1	5	121.00	125.52	0.244	41840.0
O	CC	CT2	5	121.00	125.52	0.244	41840.0
O	CC	CT3	5	121.00	125.52	0.244	41840.0
O	CC	HA	5	122.0000	368.192	0.0	0.0
O	CC	NH2	5	122.50	627.6	0.237	41840.0
OB	CD	CP1	5	125.00	585.76	0.2442	16736.0
OB	CD	CT1	5	125.00	585.76	0.2442	16736.0
OB	CD	CT2	5	125.00	585.76	0.2442	16736.0
OB	CD	CT3	5	125.00	585.76	0.2442	16736.0
OC	CA	CA	5	120.0000	334.72	0.0	0.0
OC	CC	CP1	5	118.00	334.72	0.2388	41840.0
OC	CC	CT1	5	118.00	334.72	0.2388	41840.0
OC	CC	CT2	5	118.00	334.72	0.2388	41840.0
OC	CC	CT3	5	118.00	334.72	0.2388	41840.0
OC	CC	OC	5	124.00	836.8	0.2225	58576.0
OC	CT2	CT3	5	122.0000	543.92	0.0	0.0
OC	CT2	HA	5	118.3000	543.92	0.0	0.0
OC	CT3	HA	5	118.3000	543.92	0.0	0.0
OH1	CA	CA	5	120.0000	378.2336	0.0	0.0
OH1	CD	CT2	5	110.5000	460.24	0.0	0.0
OH1	CD	CT3	5	110.5000	460.24	0.0	0.0
OH1	CD	OB	5	123.00	418.4	0.2262	175728.0
OH1	CT1	CT1	5	110.1000	633.4576	0.0	0.0
OH1	CT1	CT3	5	110.1000	633.4576	0.0	0.0
OH1	CT1	HA	5	108.8900	384.0912	0.0	0.0
OH1	CT2	CT1	5	110.1000	633.4576	0.0	0.0
OH1	CT2	CT2	5	110.1000	633.4576	0.0	0.0
OH1	CT2	CT3	5	110.1000	633.4576	0.0	0.0
OH1	CT2	HA	5	108.8900	384.0912	0.0	0.0
OH1	CT3	HA	5	108.8900	384.0912	0.0	0.0
OM	CM	FE	5	180.0000	292.88	0.0	0.0
OM	FE	NPH	5	90.0000	41.84	0.0	0.0
; ### For Heme : the O2 group is NOT at 180.00
;OM     OM      FE      5       180.0000        0.0     0.0     0.0
; The force constant is quite arbitrary. 
OM      OM      FE      5       122.0000        418.4   0.0     0.0
; ###
OS	CD	CP1	5	109.00	460.24	0.2326	16736.0
OS	CD	CT1	5	109.00	460.24	0.2326	16736.0
OS	CD	CT2	5	109.00	460.24	0.2326	16736.0
OS	CD	CT3	5	109.00	460.24	0.2326	16736.0
OS	CD	OB	5	125.90	753.12	0.22576	133888.0
OS	CT2	HA	5	109.5000	502.08	0.0	0.0
OS	CT3	HA	5	109.5000	502.08	0.0	0.0
S	CT2	CT1	5	112.5000	485.344	0.0	0.0
S	CT2	CT2	5	114.5000	485.344	0.0	0.0
S	CT2	CT3	5	114.5000	485.344	0.0	0.0
S	CT2	HA	5	111.3000	385.7648	0.0	0.0
S	CT3	HA	5	111.3000	385.7648	0.0	0.0
SM	CT2	CT1	5	112.5000	485.344	0.0	0.0
SM	CT2	HA	5	111.0000	317.984	0.0	0.0
SM	CT3	HA	5	111.0000	317.984	0.0	0.0
SM	SM	CT2	5	103.3000	606.68	0.0	0.0
SM	SM	CT3	5	103.3000	606.68	0.0	0.0
SS	CS	CT3	5	118.0000	460.24	0.0	0.0
SS	CS	HA	5	112.3000	334.72	0.0	0.0
OBL	CL	CTL3	5	125.0	585.76	0.2442	16736.0
OBL	CL	CTL2	5	125.0	585.76	0.2442	16736.0
OBL	CL	CTL1	5	125.0	585.76	0.2442	16736.0
OSL	CL	OBL	5	125.9	753.12	0.22576	133888.0
CL	OSL	CTL1	5	109.6	334.72	0.22651	25104.0
CL	OSL	CTL2	5	109.6	334.72	0.22651	25104.0
CL	OSL	CTL3	5	109.6	334.72	0.22651	25104.0
HAL2	CTL2	CL	5	109.50	276.144	0.2163	25104.0
HAL3	CTL3	CL	5	109.50	276.144	0.2163	25104.0
CTL2	CTL2	CL	5	108.00	435.136	0.0	0.0
CTL3	CTL2	CL	5	108.00	435.136	0.0	0.0
OSL	CL	CTL3	5	109.0	460.24	0.2326	16736.0
OSL	CL	CTL2	5	109.0	460.24	0.2326	16736.0
OHL	CL	OBL	5	123.0	418.4	0.2262	175728.0
OCL	CL	CTL2	5	118.0	334.72	0.2388	41840.0
OCL	CL	CTL3	5	118.0	334.72	0.2388	41840.0
OCL	CL	OCL	5	124.0	836.8	0.2225	58576.0
OHL	CL	CTL3	5	110.50	460.24	0.0	0.0
OHL	CL	CTL2	5	110.50	460.24	0.0	0.0
HOL	OHL	CL	5	115.0	460.24	0.0	0.0
OSL	CTL1	CTL2	5	110.10	633.4576	0.0	0.0
OSL	CTL1	CTL3	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL1	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL2	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL3	5	110.10	633.4576	0.0	0.0
HAL2	CTL2	HAL2	5	109.00	297.064	0.1802	4518.72
HAL3	CTL3	HAL3	5	108.40	297.064	0.1802	4518.72
HAL1	CTL1	OSL	5	109.5	502.08	0.0	0.0
HAL2	CTL2	OSL	5	109.5	502.08	0.0	0.0
HAL3	CTL3	OSL	5	109.5	502.08	0.0	0.0
CTL2	OSL	PL	5	120.0	167.36	0.233	29288.0
CTL3	OSL	PL	5	120.0	167.36	0.233	29288.0
HOL	OHL	PL	5	115.0	251.04	0.23	33472.0
OSL	PL	OSL	5	104.3	669.44	0.0	0.0
OSL	PL	O2L	5	111.6	827.5952	0.0	0.0
OSL	PL	OHL	5	108.0	402.5008	0.0	0.0
O2L	PL	O2L	5	120.0	1004.16	0.0	0.0
O2L	PL	OHL	5	108.23	827.5952	0.0	0.0
NTL	CTL2	HL	5	109.5	334.72	0.213	22593.6
NTL	CTL5	HL	5	109.5	334.72	0.213	22593.6
HL	CTL2	HL	5	109.50	200.832	0.1767	23430.4
HL	CTL5	HL	5	109.50	200.832	0.1767	23430.4
CTL2	NTL	CTL2	5	109.5	502.08	0.2466	21756.8
CTL5	NTL	CTL2	5	109.5	502.08	0.2466	21756.8
CTL5	NTL	CTL5	5	109.5	502.08	0.2466	21756.8
HL	CTL2	CTL2	5	110.10	279.74224	0.2179	18853.104
HL	CTL2	CTL3	5	110.10	279.74224	0.2179	18853.104
HAL1	CTL1	CTL1	5	110.10	288.696	0.2179	18853.104
HAL1	CTL1	CTL2	5	110.10	288.696	0.2179	18853.104
HAL1	CTL1	CTL3	5	110.10	288.696	0.2179	18853.104
HAL2	CTL2	CTL1	5	110.10	221.752	0.2179	18853.104
HAL2	CTL2	CTL2	5	110.10	221.752	0.2179	18853.104
HAL2	CTL2	CTL3	5	110.10	289.5328	0.2179	18853.104
HAL3	CTL3	CTL1	5	110.10	279.74224	0.2179	18853.104
HAL3	CTL3	CTL2	5	110.10	289.5328	0.2179	18853.104
HAL3	CTL3	CTL3	5	110.10	313.8	0.2179	18853.104
NTL	CTL2	CTL2	5	115.00	566.5136	0.0	0.0
NTL	CTL2	CTL3	5	115.00	566.5136	0.0	0.0
HCL	NH3L	CTL2	5	109.50	276.144	0.2056	3347.2
HCL	NH3L	HCL	5	109.50	343.088	0.0	0.0
NH3L	CTL2	CTL2	5	110.00	566.5136	0.0	0.0
NH3L	CTL2	HAL2	5	107.50	376.56	0.20836	29288.0
CTL1	CTL1	CTL1	5	111.00	446.4328	0.2561	6694.4
CTL1	CTL1	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL1	CTL3	5	108.50	446.4328	0.2561	6694.4
CTL1	CTL2	CTL1	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL2	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL2	CTL3	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL1	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL1	CTL3	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL2	CTL2	5	113.60	488.2728	0.2561	9338.688
CTL2	CTL2	CTL3	5	115.00	485.344	0.2561	6694.4
HOL	OHL	CTL1	5	106.00	481.16	0.0	0.0
HOL	OHL	CTL2	5	106.00	481.16	0.0	0.0
HOL	OHL	CTL3	5	106.00	481.16	0.0	0.0
OHL	CTL1	CTL2	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL1	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL2	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL3	5	110.10	633.4576	0.0	0.0
OHL	CTL1	HAL1	5	108.89	384.0912	0.0	0.0
OHL	CTL2	HAL2	5	108.89	384.0912	0.0	0.0
OHL	CTL3	HAL3	5	108.89	384.0912	0.0	0.0
O2L	SL	O2L	5	109.47	1087.84	0.245	29288.0
O2L	SL	OSL	5	98.0	711.28	0.0	0.0
CTL2	OSL	SL	5	109.0	125.52	0.19	22593.6
CTL3	OSL	SL	5	109.0	125.52	0.19	22593.6
CEL1	CEL1	CTL2	5	123.50	401.664	0.0	0.0
CEL1	CEL1	CTL3	5	123.50	401.664	0.0	0.0
CEL2	CEL1	CTL2	5	126.00	401.664	0.0	0.0
CEL2	CEL1	CTL3	5	125.20	393.296	0.0	0.0
HEL1	CEL1	CEL1	5	119.50	435.136	0.0	0.0
HEL1	CEL1	CEL2	5	118.00	351.456	0.0	0.0
HEL1	CEL1	CTL2	5	116.00	334.72	0.0	0.0
HEL1	CEL1	CTL3	5	117.00	184.096	0.0	0.0
HEL2	CEL2	CEL1	5	120.50	376.56	0.0	0.0
HEL2	CEL2	CEL2	5	120.50	464.424	0.0	0.0
HEL2	CEL2	HEL2	5	119.00	158.992	0.0	0.0
CEL1	CTL2	CTL2	5	112.20	267.776	0.0	0.0
CEL1	CTL2	CTL3	5	112.20	267.776	0.0	0.0
HAL2	CTL2	CEL1	5	111.50	376.56	0.0	0.0
HAL3	CTL3	CEL1	5	111.50	351.456	0.0	0.0
CEL1	CTL2	CEL1	5	114.0	251.04	0.0	0.0
; ### for NH2 terminal
H	NH2	CT1	5	111.0000	418.4	0.0	0.0
NH2	CT1	C	5	107.0000	418.4	0.0	0.0
NH2	CT1	CT1	5	110.0000	566.5136	0.0	0.0
NH2	CT1	CT2	5	110.0000	566.5136	0.0	0.0
NH2	CT1	CT3	5	110.0000	566.5136	0.0	0.0
NH2	CT1	HB	5	109.50	317.984	0.214	41840.0
OH1	CD	CT1	5	110.5000	460.24	0.0	0.0
; ### for GLY-NH2 terminal
H	NH2	CT2	5	111.0000	418.4	0.0	0.0	; from HC-NH2-CT2
NH2	CT2	C	5	107.0000	418.4	0.0	0.0	; from NH2-CT1-C
; ###
; ### for COOH terminal
OH1	CD	CP1	5	110.5000	460.24	0.0	0.0
CT3	CT1	CD	5	108.0000	435.136	0.0	0.0
CT1	CT1	CD	5	108.0000	435.136	0.0	0.0
; ### For Heme with His and O2 ligands:
OM      FE      NR2     5       180.0000        0.0     0.0     0.0
; ###


[ dihedraltypes ]
; i	j	k	l	func	phi0	cp	mult
C	CT1	NH1	C	9	180.00	0.8368	1
C	CT2	NH1	C	9	180.00	0.8368	1
C	N	CP1	C	9	0.00	3.3472	3
CA	CA	CA	CA	9	180.00	12.9704	2
CA	CPT	CPT	CA	9	180.00	12.9704	2
CA	CT2	CT1	C	9	0.00	0.16736	3
CA	CY	CPT	CA	9	180.00	12.552	2
CA	NY	CPT	CA	9	180.00	12.552	2
CC	CP1	N	C	9	0.00	3.3472	3
CC	CT1	CT2	CA	9	0.00	0.16736	3
CC	CT1	NH1	C	9	180.00	0.8368	1
CC	CT2	NH1	C	9	180.00	0.8368	1
CD	CP1	N	C	9	180.00	0.0	1
CD	CT1	NH1	C	9	180.00	0.8368	1
CD	CT2	NH1	C	9	180.00	0.8368	1
CE1	CE1	CT3	HA	9	0.00	0.12552	3
CE2	CE1	CT2	CT3	9	180.00	2.092	1
CE2	CE1	CT2	CT3	9	180.00	5.4392	3
CE2	CE1	CT2	HA	9	0.00	0.50208	3
CE2	CE1	CT3	HA	9	180.00	0.2092	3
CP1	C	N	CP1	9	180.00	11.506	2
CP1	C	N	CP1	9	0.00	1.2552	4
CP2	CP1	N	C	9	0.00	3.3472	3
CP2	CP3	N	C	9	180.00	0.0	3
CP2	CP3	N	CP1	9	0.00	0.4184	3
CP2	CP3	NP	CP1	9	0.00	0.33472	3
CP3	N	C	CP1	9	180.00	11.506	2
CP3	N	C	CP1	9	0.00	1.2552	4
CP3	N	CP1	C	9	0.00	0.4184	3
CP3	N	CP1	CC	9	0.00	0.4184	3
CP3	N	CP1	CP2	9	0.00	0.4184	3
CP3	NP	CP1	C	9	0.00	0.33472	3
CP3	NP	CP1	CC	9	0.00	0.33472	3
CP3	NP	CP1	CD	9	0.00	0.33472	3
CP3	NP	CP1	CP2	9	0.00	0.33472	3
CPH2	NR1	CPH1	CPH1	9	180.00	58.576	2
CPH2	NR2	CPH1	CPH1	9	180.00	58.576	2
CPH2	NR3	CPH1	CPH1	9	180.00	50.208	2
CPT	CA	CA	CA	9	180.00	12.9704	2
CPT	CPT	CA	CA	9	180.00	12.9704	2
CPT	CPT	CY	CA	9	180.00	16.736	2
CPT	CPT	NY	CA	9	180.00	20.92	2
CT1	C	N	CP1	9	180.00	11.506	2
CT1	C	N	CP1	9	0.00	1.2552	4
CT1	C	N	CP3	9	180.00	11.506	2
CT1	C	N	CP3	9	0.00	1.2552	4
CT1	C	NH1	CT1	9	0.00	6.6944	1
CT1	C	NH1	CT1	9	180.00	10.46	2
CT1	CT1	NH1	C	9	0.00	7.5312	1
CT1	CT2	CA	CA	9	180.00	0.96232	2
CT1	CT2	CPH1	CPH1	9	0.00	0.8368	1
CT1	CT2	CPH1	CPH1	9	0.00	1.12968	2
CT1	CT2	CPH1	CPH1	9	0.00	0.0	3
CT1	CT2	CY	CA	9	180.00	0.96232	2
CT1	CT2	CY	CPT	9	180.00	0.96232	2
CT1	NH1	C	CP1	9	0.00	6.6944	1
CT1	NH1	C	CP1	9	180.00	10.46	2
CT2	C	N	CP1	9	180.00	11.506	2
CT2	C	N	CP1	9	0.00	1.2552	4
CT2	C	N	CP3	9	180.00	11.506	2
CT2	C	N	CP3	9	0.00	1.2552	4
CT2	C	NH1	CT1	9	0.00	6.6944	1
CT2	C	NH1	CT1	9	180.00	10.46	2
CT2	C	NH1	CT2	9	0.00	6.6944	1
CT2	C	NH1	CT2	9	180.00	10.46	2
CT2	C	NH1	CT3	9	0.00	6.6944	1
CT2	C	NH1	CT3	9	180.00	10.46	2
CT2	CA	CA	CA	9	180.00	12.9704	2
CT2	CPH1	NR1	CPH2	9	180.00	12.552	2
CT2	CPH1	NR2	CPH2	9	180.00	12.552	2
CT2	CPH1	NR3	CPH2	9	180.00	10.46	2
CT2	CT1	NH1	C	9	0.00	7.5312	1
CT2	CT2	CPH1	CPH1	9	0.00	1.6736	1
CT2	CT2	CT2	CT2	9	0.00	0.6276	1
CT2	CT2	NH1	C	9	0.00	7.5312	1
CT2	CY	CPT	CA	9	180.00	12.552	2
CT2	CY	CPT	CPT	9	180.00	12.552	2
CT2	NH1	C	CP1	9	0.00	6.6944	1
CT2	NH1	C	CP1	9	180.00	10.46	2
CT2	NH1	C	CT1	9	0.00	6.6944	1
CT2	NH1	C	CT1	9	180.00	10.46	2
CT2	SM	SM	CT2	9	0.00	4.184	1
CT2	SM	SM	CT2	9	0.00	17.1544	2
CT2	SM	SM	CT2	9	0.00	3.7656	3
CT3	C	N	CP1	9	180.00	11.506	2
CT3	C	N	CP1	9	0.00	1.2552	4
CT3	C	N	CP3	9	180.00	11.506	2
CT3	C	N	CP3	9	0.00	1.2552	4
CT3	C	NH1	CT1	9	0.00	6.6944	1
CT3	C	NH1	CT1	9	180.00	10.46	2
CT3	C	NH1	CT2	9	0.00	6.6944	1
CT3	C	NH1	CT2	9	180.00	10.46	2
CT3	C	NH1	CT3	9	0.00	6.6944	1
CT3	C	NH1	CT3	9	180.00	10.46	2
CT3	CA	CA	CA	9	180.00	12.9704	2
CT3	CE1	CE2	HE2	9	180.00	21.7568	2
CT3	CPH1	NR1	CPH2	9	180.00	12.552	2
CT3	CT1	NH1	C	9	0.00	7.5312	1
CT3	CT2	CA	CA	9	180.00	0.96232	2
CT3	CT2	CPH1	CPH1	9	0.00	0.8368	1
CT3	CT2	CPH1	CPH1	9	0.00	1.12968	2
CT3	CT2	CPH1	CPH1	9	0.00	0.0	3
CT3	CT2	CT2	CT2	9	0.00	0.6276	1
CT3	CT2	CT2	CT3	9	0.00	0.6276	1
CT3	CT2	CY	CA	9	180.00	0.96232	2
CT3	CT2	CY	CPT	9	180.00	0.96232	2
CT3	CT2	S	CT3	9	180.00	1.00416	1
CT3	CT2	S	CT3	9	0.00	1.54808	3
CT3	NH1	C	CP1	9	0.00	6.6944	1
CT3	NH1	C	CP1	9	180.00	10.46	2
CT3	NH1	C	CT1	9	0.00	6.6944	1
CT3	NH1	C	CT1	9	180.00	10.46	2
CT3	S	CT2	CT2	9	180.00	1.00416	1
CT3	S	CT2	CT2	9	0.00	1.54808	3
CT3	SM	SM	CT3	9	0.00	4.184	1
CT3	SM	SM	CT3	9	0.00	17.1544	2
CT3	SM	SM	CT3	9	0.00	3.7656	3
CY	CA	NY	CPT	9	180.00	20.92	2
CY	CPT	CA	CA	9	180.00	12.552	2
CY	CPT	CPT	CA	9	180.00	41.84	2
H	NH1	C	CP1	9	180.00	10.46	2
H	NH1	C	CT1	9	180.00	10.46	2
H	NH1	C	CT2	9	180.00	10.46	2
H	NH1	C	CT3	9	180.00	10.46	2
H	NH1	CT1	C	9	0.00	0.0	1
H	NH1	CT1	CC	9	0.00	0.0	1
H	NH1	CT1	CD	9	0.00	0.0	1
H	NH1	CT1	CT1	9	0.00	0.0	1
H	NH1	CT1	CT2	9	0.00	0.0	1
H	NH1	CT1	CT3	9	0.00	0.0	1
H	NH1	CT2	C	9	0.00	0.0	1
H	NH1	CT2	CC	9	0.00	0.0	1
H	NH1	CT2	CD	9	0.00	0.0	1
H	NH1	CT2	CT2	9	0.00	0.0	1
H	NH1	CT2	CT3	9	0.00	0.0	1
H	NH2	CC	CT1	9	180.00	5.8576	2
H	NH2	CC	CT2	9	180.00	5.8576	2
H	NH2	CC	CT3	9	180.00	5.8576	2
H	NH2	CC	CP1	9	180.00	10.46	2
H	NR1	CPH1	CPH1	9	180.00	4.184	2
H	NR1	CPH1	CT2	9	180.00	4.184	2
H	NR1	CPH1	CT3	9	180.00	4.184	2
H	NR3	CPH1	CPH1	9	180.00	5.8576	2
H	NR3	CPH1	CT2	9	180.00	12.552	2
H	NR3	CPH1	CT3	9	180.00	12.552	2
H	NY	CA	CY	9	180.00	3.3472	2
H	NY	CPT	CA	9	180.00	3.3472	2
H	NY	CPT	CPT	9	180.00	3.3472	2
H	OH1	CA	CA	9	180.00	4.14216	2
H	OH1	CT1	CT1	9	0.00	5.56472	1
H	OH1	CT1	CT1	9	0.00	0.75312	2
H	OH1	CT1	CT1	9	0.00	1.33888	3
H	OH1	CT1	CT3	9	0.00	5.56472	1
H	OH1	CT1	CT3	9	0.00	0.75312	2
H	OH1	CT1	CT3	9	0.00	1.33888	3
H	OH1	CT2	CT1	9	0.00	5.4392	1
H	OH1	CT2	CT1	9	0.00	1.2552	2
H	OH1	CT2	CT1	9	0.00	1.75728	3
H	OH1	CT2	CT2	9	0.00	5.4392	1
H	OH1	CT2	CT2	9	0.00	1.2552	2
H	OH1	CT2	CT2	9	0.00	1.75728	3
H	OH1	CT2	CT3	9	0.00	5.4392	1
H	OH1	CT2	CT3	9	0.00	1.2552	2
H	OH1	CT2	CT3	9	0.00	1.75728	3
HA	CA	CA	CA	9	180.00	14.644	2
HA	CA	CA	CPT	9	180.00	14.644	2
HA	CA	CA	HA	9	180.00	10.46	2
HA	CA	CPT	CPT	9	180.00	12.552	2
HA	CA	CPT	CY	9	180.00	16.736	2
HA	CA	CY	CPT	9	180.00	5.0208	2
HA	CA	CY	CT2	9	180.00	5.0208	2
HA	CA	NY	CPT	9	180.00	12.552	2
HA	CA	NY	H	9	180.00	4.184	2
HA	CC	NH2	H	9	180.00	5.8576	2
HA	CP3	N	C	9	180.00	0.0	3
HA	CP3	N	CP1	9	0.00	0.4184	3
HA	CP3	NP	CP1	9	0.00	0.33472	3
HA	CT1	CT2	CA	9	0.00	0.16736	3
HA	CT2	CPH1	CPH1	9	0.00	0.0	3
HA	CT2	CY	CA	9	180.00	1.046	2
HA	CT2	CY	CPT	9	180.00	1.046	2
HA	CT2	NH1	C	9	0.00	0.0	3
HA	CT2	NH1	H	9	0.00	0.0	3
HA	CT2	S	CT3	9	0.00	1.17152	3
HA	CT3	CPH1	CPH1	9	0.00	0.0	3
HA	CT3	CS	HA	9	0.00	0.66944	3
HA	CT3	CT2	CA	9	0.00	0.16736	3
HA	CT3	NH1	C	9	0.00	0.0	3
HA	CT3	NH1	H	9	0.00	0.0	3
HA	CT3	S	CT2	9	0.00	1.17152	3
HA	CY	CA	CPT	9	180.00	5.0208	2
HA	CY	CA	HA	9	180.00	5.0208	2
HA	CY	CPT	CA	9	180.00	12.552	2
HA	CY	CPT	CPT	9	180.00	12.552	2
HE1	CE1	CE1	HE1	9	180.00	4.184	2
CT3	CE1	CE1	HE1	9	180.00	4.184	2
HE1	CE1	CE2	HE2	9	180.00	21.7568	2
HE1	CE1	CT2	HA	9	0.00	0.0	3
HE1	CE1	CT2	CT3	9	0.00	0.50208	3
HE1	CE1	CT3	HA	9	0.00	0.0	3
HE2	CE2	CE1	CT2	9	180.00	21.7568	2
HE2	CE2	CE1	CPB	9	180.00	21.7568	2
HB	CP1	N	C	9	0.00	3.3472	3
HB	CP1	N	CP3	9	0.00	0.4184	3
HB	CP1	NP	CP3	9	0.00	0.33472	3
HB	CT1	NH1	C	9	0.00	0.0	1
HB	CT1	NH1	H	9	0.00	0.0	1
HB	CT2	NH1	C	9	0.00	0.0	1
HB	CT2	NH1	H	9	0.00	0.0	1
HB	CT3	NH1	C	9	0.00	0.0	1
HB	CT3	NH1	H	9	0.00	0.0	1
HC	NH2	CT2	CT2	9	0.00	0.46024	3
HC	NH2	CT2	HA	9	0.00	0.46024	3
HC	NH2	CT2	HB	9	0.00	0.46024	3
HC	NH2	CT2	CD	9	0.00	0.46024	3
HC	NP	CP1	C	9	0.00	0.33472	3
HC	NP	CP1	CC	9	0.00	0.33472	3
HC	NP	CP1	CD	9	0.00	0.33472	3
HC	NP	CP1	CP2	9	0.00	0.33472	3
HC	NP	CP1	HB	9	0.00	0.33472	3
HC	NP	CP3	CP2	9	0.00	0.33472	3
HC	NP	CP3	HA	9	0.00	0.33472	3
HP	CA	CA	CA	9	180.00	17.5728	2
HP	CA	CA	CPT	9	180.00	12.552	2
HP	CA	CA	CT2	9	180.00	17.5728	2
HP	CA	CA	CT3	9	180.00	17.5728	2
HP	CA	CA	HP	9	180.00	10.0416	2
HP	CA	CPT	CPT	9	180.00	12.552	2
HP	CA	CPT	CY	9	180.00	12.552	2
HP	CA	CY	CPT	9	180.00	8.368	2
HP	CA	CY	CT2	9	180.00	5.0208	2
HP	CA	NY	CPT	9	180.00	8.368	2
HP	CA	NY	H	9	180.00	1.6736	2
HP	CY	CA	HP	9	180.00	4.184	2
HP	CY	CPT	CA	9	180.00	11.7152	2
HP	CY	CPT	CPT	9	180.00	11.7152	2
HR1	CPH1	CPH1	CT2	9	180.00	4.184	2
HR1	CPH1	CPH1	CT3	9	180.00	4.184	2
HR1	CPH1	CPH1	HR1	9	180.00	4.184	2
HR1	CPH1	NR3	CPH2	9	180.00	10.46	2
HR1	CPH1	NR3	H	9	180.00	12.552	2
HR1	CPH2	NR1	CPH1	9	180.00	12.552	2
HR1	CPH2	NR1	H	9	180.00	4.184	2
HR1	CPH2	NR2	CPH1	9	180.00	12.552	2
HR2	CPH2	NR3	CPH1	9	180.00	12.552	2
HR2	CPH2	NR3	H	9	180.00	0.0	2
HR3	CPH1	CPH1	CT2	9	180.00	8.368	2
HR3	CPH1	CPH1	CT3	9	180.00	8.368	2
HR3	CPH1	CPH1	HR3	9	180.00	8.368	2
HR3	CPH1	NR1	CPH2	9	180.00	12.552	2
HR3	CPH1	NR1	H	9	180.00	4.184	2
HR3	CPH1	NR2	CPH2	9	180.00	12.552	2
HS	S	CT2	CT1	9	0.00	1.00416	1
HS	S	CT2	CT1	9	0.00	0.6276	2
HS	S	CT2	CT1	9	0.00	1.12968	3
HS	S	CT2	CT3	9	0.00	1.00416	1
HS	S	CT2	CT3	9	0.00	0.6276	2
HS	S	CT2	CT3	9	0.00	1.12968	3
HS	S	CT2	HA	9	0.00	0.8368	3
HS	S	CT3	HA	9	0.00	0.8368	3
N	C	CP1	CP2	9	0.00	1.6736	1
N	C	CP1	CP2	9	0.00	2.5104	2
N	C	CP1	HB	9	180.00	1.6736	1
N	C	CP1	HB	9	0.00	2.5104	2
N	C	CP1	N	9	0.00	1.2552	1
N	C	CP1	N	9	0.00	-1.2552	4
N	C	CT1	CT1	9	0.00	0.0	1
N	C	CT1	CT2	9	0.00	0.0	1
N	C	CT1	CT3	9	0.00	0.0	1
N	C	CT1	HB	9	0.00	0.0	1
N	C	CT2	HB	9	0.00	0.0	1
N	C	CT3	HA	9	0.00	0.0	1
N	CT1	CT2	CA	9	0.00	0.16736	3
NH1	C	CP1	CP2	9	0.00	1.6736	1
NH1	C	CP1	CP2	9	0.00	2.5104	2
NH1	C	CP1	HB	9	180.00	1.6736	1
NH1	C	CP1	HB	9	0.00	2.5104	2
NH1	C	CP1	N	9	0.00	1.2552	1
NH1	C	CP1	N	9	0.00	-1.2552	4
NH1	C	CT1	CT1	9	0.00	0.0	1
NH1	C	CT1	CT2	9	0.00	0.0	1
NH1	C	CT1	CT3	9	0.00	0.0	1
NH1	C	CT1	HB	9	0.00	0.0	1
NH1	C	CT1	NH1	9	0.00	2.5104	1
NH1	C	CT2	CT2	9	0.00	0.0	1
NH1	C	CT2	HA	9	0.00	0.0	3
NH1	C	CT2	HB	9	0.00	0.0	1
NH1	C	CT2	NH1	9	0.00	2.5104	1
NH1	C	CT3	HA	9	0.00	0.0	3
NH1	CT1	C	N	9	0.00	1.6736	1
NH1	CT2	C	N	9	0.00	1.6736	1
NH2	CC	CP1	CP2	9	0.00	1.6736	1
NH2	CC	CP1	CP2	9	0.00	2.5104	2
NH2	CC	CP1	HB	9	180.00	1.6736	1
NH2	CC	CP1	HB	9	0.00	2.5104	2
NH2	CC	CP1	N	9	0.00	1.2552	1
NH2	CC	CP1	N	9	0.00	-1.2552	4
NH2	CC	CT2	HA	9	180.00	0.0	3
NH3	CT1	C	N	9	0.00	1.6736	1
NH3	CT1	C	NH1	9	0.00	2.5104	1
NH3	CT1	CC	NH2	9	0.00	1.6736	1
NH3	CT2	C	N	9	0.00	1.6736	1
NH3	CT2	C	NH1	9	0.00	1.6736	1
NH3	CT2	CC	NH2	9	0.00	1.6736	1
NP	CP1	C	N	9	0.00	1.2552	1
NP	CP1	C	NH1	9	0.00	1.2552	1
NP	CP1	CC	NH2	9	0.00	1.2552	1
NR1	CPH1	CPH1	CT2	9	180.00	12.552	2
NR1	CPH1	CPH1	CT3	9	180.00	12.552	2
NR1	CPH1	CPH1	HR3	9	180.00	12.552	2
NR1	CPH1	CT2	CT1	9	0.00	0.79496	3
NR1	CPH1	CT2	CT2	9	0.00	0.79496	3
NR1	CPH1	CT2	CT3	9	0.00	0.79496	3
NR1	CPH1	CT2	HA	9	0.00	0.79496	3
NR1	CPH1	CT3	HA	9	0.00	0.79496	3
NR1	CPH2	NR2	CPH1	9	180.00	58.576	2
NR2	CPH1	CPH1	CT2	9	180.00	12.552	2
NR2	CPH1	CPH1	CT3	9	180.00	12.552	2
NR2	CPH1	CPH1	HR3	9	180.00	12.552	2
NR2	CPH1	CPH1	NR1	9	180.00	58.576	2
NR2	CPH1	CT2	CT1	9	0.00	0.79496	3
NR2	CPH1	CT2	CT2	9	0.00	0.79496	3
NR2	CPH1	CT2	CT3	9	0.00	0.79496	3
NR2	CPH1	CT2	HA	9	0.00	0.79496	3
NR2	CPH1	CT3	HA	9	0.00	0.79496	3
NR2	CPH2	NR1	CPH1	9	180.00	58.576	2
NR2	CPH2	NR1	H	9	180.00	4.184	2
NR3	CPH1	CPH1	CT2	9	180.00	10.46	2
NR3	CPH1	CPH1	CT3	9	180.00	10.46	2
NR3	CPH1	CPH1	HR1	9	180.00	10.46	2
NR3	CPH1	CPH1	NR3	9	180.00	50.208	2
NR3	CPH1	CT2	CT1	9	0.00	0.79496	3
NR3	CPH1	CT2	CT2	9	0.00	0.79496	3
NR3	CPH1	CT2	CT3	9	0.00	0.79496	3
NR3	CPH1	CT2	HA	9	0.00	0.79496	3
NR3	CPH1	CT3	HA	9	0.00	0.79496	3
NR3	CPH2	NR3	CPH1	9	180.00	50.208	2
NR3	CPH2	NR3	H	9	180.00	5.8576	2
NY	CA	CY	CPT	9	180.00	16.736	2
NY	CA	CY	CT2	9	180.00	14.644	2
NY	CA	CY	HA	9	180.00	14.644	2
NY	CA	CY	HP	9	180.00	14.644	2
NY	CPT	CA	CA	9	180.00	11.7152	2
NY	CPT	CA	HA	9	180.00	16.736	2
NY	CPT	CA	HP	9	180.00	12.552	2
NY	CPT	CPT	CA	9	180.00	41.84	2
NY	CPT	CPT	CY	9	180.00	20.92	2
O	C	CP1	CP2	9	180.00	1.6736	1
O	C	CP1	CP2	9	0.00	2.5104	2
O	C	CP1	HB	9	0.00	1.6736	1
O	C	CP1	HB	9	0.00	2.5104	2
O	C	CP1	N	9	0.00	-1.2552	4
O	C	CT1	CT1	9	0.00	5.8576	1
O	C	CT1	CT2	9	0.00	5.8576	1
O	C	CT1	CT3	9	0.00	5.8576	1
O	C	CT1	HB	9	0.00	0.0	1
O	C	CT1	NH1	9	0.00	0.0	1
O	C	CT1	NH3	9	0.00	0.0	1
O	C	CT2	CT2	9	0.00	5.8576	1
O	C	CT2	HA	9	180.00	0.0	3
O	C	CT2	HB	9	0.00	0.0	1
O	C	CT2	NH1	9	0.00	0.0	1
O	C	CT2	NH3	9	0.00	0.0	1
O	C	CT3	HA	9	180.00	0.0	3
O	C	N	CP1	9	180.00	11.506	2
O	C	N	CP1	9	0.00	1.2552	4
O	C	N	CP3	9	180.00	11.506	2
O	C	N	CP3	9	0.00	1.2552	4
O	C	NH1	CT1	9	180.00	10.46	2
O	C	NH1	CT2	9	180.00	10.46	2
O	C	NH1	CT3	9	180.00	10.46	2
O	C	NH1	H	9	180.00	10.46	2
O	CC	CP1	CP2	9	180.00	1.6736	1
O	CC	CP1	CP2	9	0.00	2.5104	2
O	CC	CP1	HB	9	0.00	1.6736	1
O	CC	CP1	HB	9	0.00	2.5104	2
O	CC	CP1	N	9	0.00	-1.2552	4
O	CC	CT2	HA	9	180.00	0.0	3
O	CC	NH2	H	9	180.00	5.8576	2
OB	CD	OS	CT2	9	180.00	4.03756	1
OB	CD	OS	CT2	9	180.00	16.1084	2
OB	CD	OS	CT3	9	180.00	4.03756	1
OB	CD	OS	CT3	9	180.00	16.1084	2
OC	CA	CA	CA	9	180.00	12.9704	2
OC	CA	CA	HP	9	180.00	17.5728	2
OC	CC	CP1	CP2	9	0.00	0.66944	3
OC	CC	CP1	HB	9	0.00	0.66944	3
OC	CC	CP1	N	9	0.00	0.66944	3
OC	CC	CP1	NP	9	0.00	0.66944	3
OC	CC	CT1	NH3	9	180.00	13.3888	2
OC	CC	CT2	NH3	9	180.00	13.3888	2
OH1	CA	CA	CA	9	180.00	12.9704	2
OH1	CA	CA	HP	9	180.00	17.5728	2
S	CT2	CT2	HA	9	0.00	0.04184	3
SM	CT2	CT2	HA	9	0.00	0.04184	3
SM	SM	CT2	CT1	9	0.00	1.29704	3
SM	SM	CT2	CT2	9	0.00	1.29704	3
SM	SM	CT2	HA	9	0.00	0.661072	3
SM	SM	CT3	HA	9	0.00	0.661072	3
SS	CS	CT3	HA	9	0.00	0.6276	3
OBL	CL	CTL2	HAL2	9	180.00	0.0	6
OBL	CL	CTL3	HAL3	9	180.00	0.0	6
OSL	CL	CTL2	HAL2	9	180.00	0.0	6
OSL	CL	CTL3	HAL3	9	180.00	0.0	6
OBL	CL	OSL	CTL1	9	180.00	4.03756	1
OBL	CL	OSL	CTL1	9	180.00	16.1084	2
OBL	CL	OSL	CTL2	9	180.00	4.03756	1
OBL	CL	OSL	CTL2	9	180.00	16.1084	2
OBL	CL	OSL	CTL3	9	180.00	4.03756	1
OBL	CL	OSL	CTL3	9	180.00	16.1084	2
HAL2	CTL2	CL	OHL	9	180.00	0.0	6
HAL3	CTL3	CL	OHL	9	180.00	0.0	6
OSL	PL	OSL	CTL2	9	180.00	5.0208	1
OSL	PL	OSL	CTL2	9	180.00	0.4184	2
OSL	PL	OSL	CTL2	9	180.00	0.4184	3
O2L	PL	OSL	CTL2	9	0.00	0.4184	3
OSL	PL	OSL	CTL3	9	180.00	5.0208	1
OSL	PL	OSL	CTL3	9	180.00	0.4184	2
OSL	PL	OSL	CTL3	9	180.00	0.4184	3
O2L	PL	OSL	CTL3	9	0.00	0.4184	3
OHL	PL	OSL	CTL2	9	0.00	3.9748	2
OHL	PL	OSL	CTL2	9	0.00	2.092	3
OHL	PL	OSL	CTL3	9	0.00	3.9748	2
OHL	PL	OSL	CTL3	9	0.00	2.092	3
CTL3	CTL2	OSL	CL	9	180.00	2.9288	1
CTL2	CTL2	OSL	CL	9	180.00	2.9288	1
CTL3	CTL1	OSL	CL	9	180.00	2.9288	1
CTL2	CTL1	OSL	CL	9	180.00	2.9288	1
CTL1	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL1	CTL2	CL	OSL	9	180.00	2.21752	2
CTL2	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL2	CTL2	CL	OSL	9	180.00	2.21752	2
CTL3	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL3	CTL2	CL	OSL	9	180.00	2.21752	2
NH3L	CTL2	CTL2	OHL	9	180.00	2.9288	1
NH3L	CTL2	CTL2	OSL	9	180.00	2.9288	1
NTL	CTL2	CTL2	OHL	9	180.00	17.9912	1
NTL	CTL2	CTL2	OHL	9	180.00	-1.6736	3
NTL	CTL2	CTL2	OSL	9	180.00	13.8072	1
NTL	CTL2	CTL2	OSL	9	180.00	-1.6736	3
CTL3	CTL2	CTL2	CTL3	9	180.00	0.4184	2
CTL3	CTL2	CTL2	CTL3	9	0.00	0.6276	4
CTL3	CTL2	CTL2	CTL3	9	180.00	0.4184	6
CTL2	CTL2	CTL2	CTL3	9	180.00	0.4184	2
CTL2	CTL2	CTL2	CTL3	9	0.00	0.6276	4
CTL2	CTL2	CTL2	CTL3	9	180.00	0.4184	6
CTL2	CTL2	CTL2	CTL2	9	180.00	0.4184	2
CTL2	CTL2	CTL2	CTL2	9	0.00	0.6276	4
CTL2	CTL2	CTL2	CTL2	9	180.00	0.4184	6
HAL3	CTL3	OSL	SL	9	0.00	0.0	3
CTL2	OSL	SL	O2L	9	0.00	0.0	3
CTL3	OSL	SL	O2L	9	0.00	0.0	3
HEL1	CEL1	CEL1	HEL1	9	180.00	4.184	2
CTL3	CEL1	CEL1	HEL1	9	180.00	4.184	2
CTL2	CEL1	CEL2	HEL2	9	180.00	21.7568	2
CTL3	CEL1	CEL2	HEL2	9	180.00	21.7568	2
HEL1	CEL1	CEL2	HEL2	9	180.00	21.7568	2
CEL1	CEL1	CTL2	HAL2	9	0.00	0.12552	3
CEL1	CEL1	CTL3	HAL3	9	0.00	0.12552	3
CEL1	CEL1	CTL2	CTL2	9	180.00	2.092	1
CEL1	CEL1	CTL2	CTL2	9	180.00	5.4392	3
CEL1	CEL1	CTL2	CTL3	9	180.00	2.092	1
CEL1	CEL1	CTL2	CTL3	9	180.00	5.4392	3
CEL2	CEL1	CTL2	CTL2	9	180.00	2.092	1
CEL2	CEL1	CTL2	CTL2	9	180.00	5.4392	3
CEL2	CEL1	CTL2	CTL3	9	180.00	2.092	1
CEL2	CEL1	CTL2	CTL3	9	180.00	5.4392	3
CEL2	CEL1	CTL2	HAL2	9	0.00	0.50208	3
CEL2	CEL1	CTL3	HAL3	9	180.00	0.2092	3
HEL1	CEL1	CTL2	CTL2	9	0.00	0.50208	3
HEL1	CEL1	CTL2	CTL3	9	0.00	0.50208	3
HEL1	CEL1	CTL2	HAL2	9	0.00	0.0	3
HEL1	CEL1	CTL3	HAL3	9	0.00	0.0	3
CEL2	CEL1	CTL2	CEL1	9	180.00	5.0208	1
CEL2	CEL1	CTL2	CEL1	9	180.00	1.6736	2
CEL2	CEL1	CTL2	CEL1	9	180.00	5.4392	3
CEL1	CTL2	CEL1	HEL1	9	0.00	0.0	2
CEL1	CTL2	CEL1	HEL1	9	0.00	0.0	3
CEL1	CEL1	CTL2	CEL1	9	180.00	4.184	1
CEL1	CEL1	CTL2	CEL1	9	0.00	0.4184	2
CEL1	CEL1	CTL2	CEL1	9	180.00	1.2552	3
CEL1	CEL1	CTL2	CEL1	9	0.00	0.8368	4
CTL3	CTL2	CTL2	CL	9	180.00	0.87864	1
CTL3	CTL2	CTL2	CL	9	0.00	1.63176	2
CTL3	CTL2	CTL2	CL	9	180.00	1.4644	3
CTL3	CTL2	CTL2	CL	9	0.00	0.46024	4
CTL3	CTL2	CTL2	CL	9	180.00	0.37656	6
CTL2	CTL2	CTL2	CL	9	180.00	0.87864	1
CTL2	CTL2	CTL2	CL	9	0.00	1.63176	2
CTL2	CTL2	CTL2	CL	9	180.00	1.4644	3
CTL2	CTL2	CTL2	CL	9	0.00	0.46024	4
CTL2	CTL2	CTL2	CL	9	180.00	0.37656	6
; ### for COOH terminal
CP3	N	CP1	CD	9	0.00	0.4184	3
; ### for NH2 terminal
H	NH2	CT1	C	9	0.00	0.0	1
H	NH2	CT1	CT1	9	0.00	0	1	; from H-NH1-CT1-CT1
H	NH2	CT1	CT2	9	0.00	0.46024	3	; correct?
H	NH2	CT1	CT3	9	0.00	0.0	1
H	NH2	CT1	HB	9	0.00	0.46024	3
NH2	CT1	C	O	9	0.00	0.0	1
NH2	CT1	C	NH1	9	0.00	2.5104	1	; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
NH2	CT1	C	N	9	0.00	1.6736	1	; from NH1-CT2-C-N and NH3-CT1-C-N
; ### for GLY-NH2 terminal
H	NH2	CT2	HB	9	0.00	0.46024	3	; from H-NH2-CT1-HB
H	NH2	CT2	C	9	0.00	0.0	1	; from H-NH2-CT1-C
NH2	CT2	C	O	9	0.00	0.0	1	; from NH2-CT1-C-O
NH2	CT2	C	NH1	9	0.00	2.5104	1	; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
NH2	CT2	C	N	9	0.00	1.6736	1	; from NH1-CT2-C-N and NH3-CT1-C-N
; ###
X	FE	SS	X	9	0.00	0.0	4
X	CS	SS	X	9	0.20	0.0	3
X	C	NC2	X	9	180.00	9.414	2
X	CD	OH1	X	9	180.00	8.5772	2
X	CD	OS	X	9	180.00	8.5772	2
X	CE1	CE1	X	9	0.00	0.6276	1
X	CE1	CE1	X	9	180.00	35.564	2
X	CE2	CE2	X	9	180.00	20.5016	2
X	CP1	C	X	9	180.00	0.0	6
X	CP1	CC	X	9	180.00	0.0	6
X	CP1	CD	X	9	180.00	0.0	6
X	CP1	CP2	X	9	0.00	0.58576	3
X	CP2	CP2	X	9	0.00	0.66944	3
X	CP3	CP2	X	9	0.00	0.58576	3
X	CPA	CPB	X	9	0.00	0.0	2
X	CPA	CPM	X	9	0.00	0.0	2
X	CPB	CE1	X	9	180.00	12.552	2
X	CPB	CPB	X	9	0.00	0.0	2
X	CPB	CT2	X	9	0.00	0.0	6
X	CPB	CT3	X	9	0.00	0.0	6
X	CPT	CPT	X	9	180.00	0.0	2
X	CT1	CC	X	9	180.00	0.2092	6
X	CT1	CD	X	9	180.00	0.0	6
X	CT1	CT1	X	9	0.00	0.8368	3
X	CT1	CT2	X	9	0.00	0.8368	3
X	CT1	CT3	X	9	0.00	0.8368	3
X	CT1	NH3	X	9	0.00	0.4184	3
X	CT1	OH1	X	9	0.00	0.58576	3
X	CT1	OS	X	9	0.00	-0.4184	3
X	CT2	CA	X	9	0.00	0.0	6
X	CT2	CC	X	9	180.00	0.2092	6
X	CT2	CD	X	9	180.00	0.0	6
X	CT2	CT2	X	9	0.00	0.81588	3
X	CT2	CT3	X	9	0.00	0.66944	3
X	CT2	NC2	X	9	180.00	0.0	6
X	CT2	NH3	X	9	0.00	0.4184	3
X	CT2	OH1	X	9	0.00	0.58576	3
X	CT2	OS	X	9	0.00	-0.4184	3
X	CT3	CA	X	9	0.00	0.0	6
X	CT3	CC	X	9	180.00	0.2092	6
X	CT3	CD	X	9	180.00	0.0	6
X	CT3	CT3	X	9	0.00	0.64852	3
X	CT3	NC2	X	9	180.00	0.0	6
X	CT3	NH2	X	9	0.00	0.46024	3
X	CT3	NH3	X	9	0.00	0.37656	3
X	CT3	OH1	X	9	0.00	0.58576	3
X	CT3	OS	X	9	0.00	-0.4184	3
X	FE	CM	X	9	0.00	0.2092	4
X	FE	NPH	X	9	0.00	0.0	2
; ### For Heme bound to HSD
; Charmm patch PHEM defines only one dihedral term: 1CD2  1NE2  2FE  2NA
;                                                   (1 = HSD, 2 = HEME)
; In gromacs we cannot differentiate between NA, NB, NC, and ND of the heme.
;   (values cannot be attributed in the rtp file for dihedrals involving atoms
;   from other residues)
; So we divide the original force constant (0.2092) by four.  
NPH     FE      NR2     CPH1    9       0.00    0.0     4  ; This one is always zero.
NPH     FE      NR2     CPH2    9       0.00    0.0523  4  ; This is X-FE-NR2-X from charmm
FE      NR2     CPH1    X       9       0.00    0.0     1
FE      NR2     CPH2    X       9       0.00    0.0     1
; ### For Heme bound to O2 or CO, we dont have to do this trick, because the force constant is 0.0
X       FE      OM      X       9       0.00    0.0     4
OM      FE      NR2     X       9       0.00    0.0     1
CM      FE      NR2     X       9       0.00    0.0     1
; ###
X	NPH	CPA	X	9	0.00	0.0	2
X	CTL1	OHL	X	9	0.00	0.58576	3
X	CTL2	OHL	X	9	0.00	0.58576	3
X	CTL3	OHL	X	9	0.00	0.58576	3
X	CL	OSL	X	9	180.00	8.5772	2
X	CTL2	CL	X	9	180.00	0.2092	6
X	CTL3	CL	X	9	180.00	0.2092	6
X	CL	OHL	X	9	180.00	8.5772	2
X	OHL	PL	X	9	0.00	1.2552	3
X	CTL1	OSL	X	9	0.00	0.0	3
X	CTL2	OSL	X	9	0.00	0.0	3
X	CTL3	OSL	X	9	0.00	0.0	3
X	CTL2	NTL	X	9	0.00	1.08784	3
X	CTL5	NTL	X	9	0.00	0.96232	3
X	CTL2	NH3L	X	9	0.00	0.4184	3
X	CTL1	CTL1	X	9	0.00	0.8368	3
X	CTL1	CTL2	X	9	0.00	0.8368	3
X	CTL1	CTL3	X	9	0.00	0.8368	3
X	CTL2	CTL2	X	9	0.00	0.79496	3
X	CTL2	CTL3	X	9	0.00	0.66944	3
X	CTL3	CTL3	X	9	0.00	0.63806	3
X	CEL1	CEL1	X	9	0.00	0.6276	1
X	CEL1	CEL1	X	9	180.00	35.564	2
X	CEL2	CEL2	X	9	180.00	20.5016	2

[ dihedraltypes ]
; i	j	k	l	func	q0	cq
CPB	CPA	NPH	CPA	2	0.0000	174.0544
HA	CPA	CPA	CPM	2	0.0000	246.0192
HE2	HE2	CE2	CE2	2	0.00	25.104
HR1	NR1	NR2	CPH2	2	0.0000	4.184
HR1	NR2	NR1	CPH2	2	0.0000	4.184
HR3	CPH1	NR1	CPH1	2	0.0000	4.184
HR3	CPH1	NR2	CPH1	2	0.0000	4.184
HR3	CPH1	NR3	CPH1	2	0.0000	8.368
HR3	NR1	CPH1	CPH1	2	0.0000	4.184
HR3	NR2	CPH1	CPH1	2	0.0000	4.184
N	C	CP1	CP3	2	0.0000	0.0
NPH	CPA	CPA	FE	2	0.0000	1149.7632
NPH	CPA	CPB	CPB	2	0.0000	339.7408
NPH	CPA	CPM	CPA	2	0.0000	153.1344
NPH	CPM	CPB	CPA	2	0.0000	273.6336
NR1	CPH1	CPH2	H	2	0.0000	3.7656
NR1	CPH2	CPH1	H	2	0.0000	3.7656
NR3	CPH1	CPH2	H	2	0.0000	10.0416
NR3	CPH2	CPH1	H	2	0.0000	10.0416
NY	CA	CY	CPT	2	0.0000	836.8
O	CP1	NH2	CC	2	0.0000	376.56
O	CT1	NH2	CC	2	0.0000	376.56
O	CT2	NH2	CC	2	0.0000	376.56
O	CT3	NH2	CC	2	0.0000	376.56
O	HA	NH2	CC	2	0.0000	376.56
O	N	CT2	CC	2	0.0000	1004.16
O	NH2	CP1	CC	2	0.0000	376.56
O	NH2	CT1	CC	2	0.0000	376.56
O	NH2	CT2	CC	2	0.0000	376.56
O	NH2	CT3	CC	2	0.0000	376.56
O	NH2	HA	CC	2	0.0000	376.56
HEL2	HEL2	CEL2	CEL2	2	0.00	25.104
CPB	X	X	CE1	2	0.0000	753.12
CT2	X	X	CPB	2	0.0000	753.12
CT3	X	X	CPB	2	0.0000	753.12
NC2	X	X	C	2	0.0000	334.72
NH1	X	X	H	2	0.0000	167.36
NH2	X	X	H	2	0.0000	33.472
O	X	X	C	2	0.0000	1004.16
OB	X	X	CD	2	0.0000	836.8
OC	X	X	CC	2	0.0000	803.328
CC	X	X	CT1	2	0.0000	803.328
CC	X	X	CT2	2	0.0000	803.328
CC	X	X	CT3	2	0.0000	803.328
OBL	X	X	CL	2	0.00	836.8
OCL	X	X	CL	2	0.00	803.328

APT Browse - Built by Thomas Orozco.