-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathSFTI-1.mae
5343 lines (5336 loc) · 746 KB
/
SFTI-1.mae
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
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
i_m_stars
s_m_entry_id
s_m_entry_name
b_ppw_created_disulfur
b_ppw_prepared
i_m_Source_File_Index
i_pdb_PDB_CRYST1_z
i_psp_model_num
i_psp_number_heavy_atoms
r_i_Bend_Energy-S-OPLS
r_i_Dihedral_Energy-S-OPLS
r_i_El-14_Energy-S-OPLS
r_i_Electrostatic_Energy-S-OPLS
r_i_LJ-14_Energy-S-OPLS
r_i_Max_Derivative-S-OPLS
r_i_Potential_Energy-S-OPLS
r_i_RMS_Derivative-S-OPLS
r_i_Stretch_Energy-S-OPLS
r_i_Van_der_Waals_Energy-S-OPLS
r_i_target_temperature
r_pdb_PDB_CRYST1_a
r_pdb_PDB_CRYST1_alpha
r_pdb_PDB_CRYST1_b
r_pdb_PDB_CRYST1_beta
r_pdb_PDB_CRYST1_c
r_pdb_PDB_CRYST1_gamma
r_pdb_PDB_EXPDTA_PH
r_pdb_PDB_EXPDTA_TEMPERATURE
r_pdb_PDB_R
r_pdb_PDB_RESOLUTION
r_pdb_PDB_Rfree
r_ppw_preprocess_pH
r_psp_Complex_Coulomb
r_psp_Complex_Covalent
r_psp_Complex_Energy
r_psp_Complex_Hbond
r_psp_Complex_Lipo
r_psp_Complex_Packing
r_psp_Complex_SelfCont
r_psp_Complex_Solv_GB
r_psp_Complex_vdW
r_psp_Lig_Strain_Coulomb
r_psp_Lig_Strain_Covalent
r_psp_Lig_Strain_Energy
r_psp_Lig_Strain_Hbond
r_psp_Lig_Strain_Lipo
r_psp_Lig_Strain_Packing
r_psp_Lig_Strain_SelfCont
r_psp_Lig_Strain_Solv_GB
r_psp_Lig_Strain_vdW
r_psp_Ligand_Coulomb
r_psp_Ligand_Covalent
r_psp_Ligand_Energy
r_psp_Ligand_Hbond
r_psp_Ligand_Lipo
r_psp_Ligand_Packing
r_psp_Ligand_SelfCont
r_psp_Ligand_Solv_GB
r_psp_Ligand_vdW
r_psp_MMGBSA_dG_Bind
r_psp_MMGBSA_dG_Bind(NS)
r_psp_MMGBSA_dG_Bind(NS)_Coulomb
r_psp_MMGBSA_dG_Bind(NS)_Covalent
r_psp_MMGBSA_dG_Bind(NS)_Hbond
r_psp_MMGBSA_dG_Bind(NS)_Lipo
r_psp_MMGBSA_dG_Bind(NS)_Packing
r_psp_MMGBSA_dG_Bind(NS)_SelfCont
r_psp_MMGBSA_dG_Bind(NS)_Solv_GB
r_psp_MMGBSA_dG_Bind(NS)_vdW
r_psp_MMGBSA_dG_Bind_Coulomb
r_psp_MMGBSA_dG_Bind_Covalent
r_psp_MMGBSA_dG_Bind_Hbond
r_psp_MMGBSA_dG_Bind_Lipo
r_psp_MMGBSA_dG_Bind_Packing
r_psp_MMGBSA_dG_Bind_SelfCont
r_psp_MMGBSA_dG_Bind_Solv_GB
r_psp_MMGBSA_dG_Bind_vdW
r_psp_Prime_Angle_Covalent
r_psp_Prime_Angle_SGB
r_psp_Prime_Bond_Covalent
r_psp_Prime_Bond_SGB
r_psp_Prime_Coulomb
r_psp_Prime_Covalent
r_psp_Prime_Energy
r_psp_Prime_Hbond
r_psp_Prime_Lipo
r_psp_Prime_MMGBSA_ligand_efficiency
r_psp_Prime_MMGBSA_ligand_efficiency_ln
r_psp_Prime_MMGBSA_ligand_efficiency_sa
r_psp_Prime_NB14_Elec
r_psp_Prime_NB14_LJ
r_psp_Prime_NB14_Lipo
r_psp_Prime_NB14_SGB
r_psp_Prime_NBLong_Elec
r_psp_Prime_NBLong_LJ
r_psp_Prime_NBLong_Lipo
r_psp_Prime_NBLong_SGB
r_psp_Prime_NBShort_Elec
r_psp_Prime_NBShort_LJ
r_psp_Prime_NBShort_Lipo
r_psp_Prime_NBShort_SGB
r_psp_Prime_Packing
r_psp_Prime_SelfCont
r_psp_Prime_Self_SGB
r_psp_Prime_Solv_GB
r_psp_Prime_Torsion_Covalent
r_psp_Prime_vdW
r_psp_Rec_Strain_Coulomb
r_psp_Rec_Strain_Covalent
r_psp_Rec_Strain_Energy
r_psp_Rec_Strain_Hbond
r_psp_Rec_Strain_Lipo
r_psp_Rec_Strain_Packing
r_psp_Rec_Strain_SelfCont
r_psp_Rec_Strain_Solv_GB
r_psp_Rec_Strain_vdW
r_psp_Receptor_Coulomb
r_psp_Receptor_Covalent
r_psp_Receptor_Energy
r_psp_Receptor_Hbond
r_psp_Receptor_Lipo
r_psp_Receptor_Packing
r_psp_Receptor_SelfCont
r_psp_Receptor_Solv_GB
r_psp_Receptor_vdW
s_m_Source_File
s_m_Source_Path
s_m_job_name
s_pdb_PDB_CLASSIFICATION
s_pdb_PDB_CRYST1_Space_Group
s_pdb_PDB_DEPOSITION_DATE
s_pdb_PDB_EXPDTA
s_pdb_PDB_ID
s_pdb_PDB_REMARK_350_Biomolecule_1_Transform_1_Chains
s_pdb_PDB_REMARK_350_Biomolecule_1_Transform_1_Matrix_1
s_pdb_PDB_TITLE
s_pdb_PDB_format_version
s_ppw_het_states
s_ppw_prepared_with_version
s_psp_MMGBSA_moved_residues
s_psp_Prime_Energy_Force_Field
s_psp_Prime_Energy_Solvent_Model
s_psp_Prime_MMGBSA_Input_Structure_Hash
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
cmp_1
0
10
Structure11
1
1
1
4
0
105
520.931289645322
355.854147676313
555.875965376266
-2303.75843018412
986.716569172525
3.0560315780336
-2326.13367076262
0.144762778559873
101.057076619562
-2582.25177891783
298
60.61
90
64.43
90
70.62
90
8
100
0.175
1.65
0.204
7.4
-7366.55311284723
978.576421502369
-9258.85094027888
-130.446967370396
-490.727509091207
-24.4796579377516
-38.3140969998394
-1012.42492067134
-1174.48109686348
-0.810903663938745
8.5722754113655
9.76554494622138
-0.109865330161918
0.220613368333844
0.0332567105250139
0
0.372951467865164
1.48721698223253
-361.934682914637
87.1670927480515
-369.046882818045
-6.32260673370555
-18.6215115157719
-1.817694047833
0
-64.9235191840046
-2.59396117014462
-135.014126528167
-144.779671474389
-62.8728155432627
-1.25055521493778e-12
-8.13826779828769
-20.2779025456893
-1.3098392479442
0
42.1624220772968
-94.343268416503
-63.6837192072016
8.57227541136422
-8.24813312844961
-20.0572891773555
-1.27658253741918
0
42.535373545162
-92.8560514342703
519.652416354094
-6207.85804327002
97.0238280865265
16720.8855938368
-7366.55311284723
978.576421502369
-9258.85094027888
-130.446967370396
-490.727509091207
-1.28584882407778
-23.8795672708256
-1.92877323611667
7339.15502299393
988.811796277078
0
-6570.48447556823
20.5296171646998
-110.055124741799
0
-2.42357627558586
-14726.2377530059
-2053.23776839876
-490.727509091207
7076.42819070023
-24.4796579377516
-38.3140969998394
-12028.9726100945
-1012.42492067134
361.900177061748
-1174.48109686348
0
0
0
0
0
0
0
0
0
-6940.93471072539
882.837053342953
-8754.78993093267
-115.876227508241
-452.04870839808
-21.3853813524995
-38.3140969998394
-990.036775032499
-1079.03108425907
SFTI-1.mae
Z:\Public\BPM_manuscript\Repository\input_structures
prime_mmgbsa_ff_regular_v2
"HYDROLASE/HYDROLASE INHIBITOR"
"P 21 21 21"
16-DEC-98
"X-RAY DIFFRACTION"
1SFI
"A, I"
"1.000000 0.000000 0.000000 0.000000;0.000000 1.000000 0.000000 0.000000;0.000000 0.000000 1.000000 0.000000"
"HIGH RESOLUTION STRUCTURE OF A POTENT, CYCLIC PROTEASE INHIBITOR FROM SUNFLOWER SEEDS"
3.30
eJyFkFsKgzAURLdy8TuWPMamdiulO5D+9Uvce3PNJaOhoKCMRycMZx3C8JRXuUJOkxP/dqLxzpgZH07GYHnes75Ytbaifa4g96CcEE5gVlDI6G/eybo5+XyXpT6VD7Htg29LEBgjY+I+4LhPq7VlcwzEHqS2zwCu9iXuoz/QH+gPB384+cMuA/RnIPeA/gxc+kPbN3k9Tdvl/vv79gOH0Xg8
2021-4
""
S-OPLS
VSGB2.1
a7aead80147f46d136ba160e43ddc7bae70eeeee562f300b1f9f7bfb
SFTI-1
SFTI-1
0
2
m_depend[11] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 20 r_i_Bend_Energy-S-OPLS
2 20 r_i_Dihedral_Energy-S-OPLS
3 20 r_i_El-14_Energy-S-OPLS
4 20 r_i_Electrostatic_Energy-S-OPLS
5 20 r_i_LJ-14_Energy-S-OPLS
6 20 r_i_Max_Derivative-S-OPLS
7 20 r_i_Potential_Energy-S-OPLS
8 20 r_i_RMS_Derivative-S-OPLS
9 20 r_i_Stretch_Energy-S-OPLS
10 20 r_i_Van_der_Waals_Energy-S-OPLS
11 30 s_m_job_name
:::
}
m_atom[210] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
s_m_color_rgb
s_m_atom_name
i_m_secondary_structure
s_m_label_format
i_m_label_color
s_m_label_user_text
r_m_pdb_occupancy
r_m_pdb_tfactor
r_psp_Complex_Coulomb
r_psp_Complex_Covalent
r_psp_Complex_Energy
r_psp_Complex_Hbond
r_psp_Complex_Lipo
r_psp_Complex_Packing
r_psp_Complex_SelfCont
r_psp_Complex_Solv_GB
r_psp_Complex_Solv_SA
r_psp_Complex_vdW
r_psp_Lig_Strain_Coulomb
r_psp_Lig_Strain_Covalent
r_psp_Lig_Strain_Energy
r_psp_Lig_Strain_Hbond
r_psp_Lig_Strain_Lipo
r_psp_Lig_Strain_Packing
r_psp_Lig_Strain_SelfCont
r_psp_Lig_Strain_Solv_GB
r_psp_Lig_Strain_Solv_SA
r_psp_Lig_Strain_vdW
r_psp_Ligand_Coulomb
r_psp_Ligand_Covalent
r_psp_Ligand_Energy
r_psp_Ligand_Hbond
r_psp_Ligand_Lipo
r_psp_Ligand_Packing
r_psp_Ligand_SelfCont
r_psp_Ligand_Solv_GB
r_psp_Ligand_Solv_SA
r_psp_Ligand_vdW
r_psp_MMGBSA_dG_Bind
r_psp_MMGBSA_dG_Bind(NS)
r_psp_MMGBSA_dG_Bind(NS)_Coulomb
r_psp_MMGBSA_dG_Bind(NS)_Covalent
r_psp_MMGBSA_dG_Bind(NS)_Hbond
r_psp_MMGBSA_dG_Bind(NS)_Lipo
r_psp_MMGBSA_dG_Bind(NS)_Packing
r_psp_MMGBSA_dG_Bind(NS)_SelfCont
r_psp_MMGBSA_dG_Bind(NS)_Solv_GB
r_psp_MMGBSA_dG_Bind(NS)_Solv_SA
r_psp_MMGBSA_dG_Bind(NS)_vdW
r_psp_MMGBSA_dG_Bind_Coulomb
r_psp_MMGBSA_dG_Bind_Covalent
r_psp_MMGBSA_dG_Bind_Hbond
r_psp_MMGBSA_dG_Bind_Lipo
r_psp_MMGBSA_dG_Bind_Packing
r_psp_MMGBSA_dG_Bind_SelfCont
r_psp_MMGBSA_dG_Bind_Solv_GB
r_psp_MMGBSA_dG_Bind_Solv_SA
r_psp_MMGBSA_dG_Bind_vdW
r_psp_Prime_Coulomb
r_psp_Prime_Covalent
r_psp_Prime_Energy
r_psp_Prime_Hbond
r_psp_Prime_Lipo
r_psp_Prime_Packing
r_psp_Prime_SelfCont
r_psp_Prime_Solv_GB
r_psp_Prime_Solv_SA
r_psp_Prime_vdW
r_psp_Rec_Strain_Coulomb
r_psp_Rec_Strain_Covalent
r_psp_Rec_Strain_Energy
r_psp_Rec_Strain_Hbond
r_psp_Rec_Strain_Lipo
r_psp_Rec_Strain_Packing
r_psp_Rec_Strain_SelfCont
r_psp_Rec_Strain_Solv_GB
r_psp_Rec_Strain_Solv_SA
r_psp_Rec_Strain_vdW
r_psp_Receptor_Coulomb
r_psp_Receptor_Covalent
r_psp_Receptor_Energy
r_psp_Receptor_Hbond
r_psp_Receptor_Lipo
r_psp_Receptor_Packing
r_psp_Receptor_SelfCont
r_psp_Receptor_Solv_GB
r_psp_Receptor_Solv_SA
r_psp_Receptor_vdW
r_psp_atom_born_radius
r_psp_atom_partial_charge
r_psp_atom_sgb_radius
r_psp_atom_vdw_radius
r_psp_ffld_partial_charge
i_i_constraint
i_i_internal_atom_index
i_pa_atomindex
i_pdb_PDB_serial
i_pdb_seqres_index
i_ppw_anum
i_psp_Prime_MMGBSA_Ligand
i_psp_Prime_MMGBSA_Selected
i_psp_Prime_MMGBSA_atom_number
i_psp_ligand_atom
i_psp_select_atom
s_psp_residue_name
r_pa_state_gap
:::
1 25 5.901740 46.075083 11.440380 1 G I 38 -0.50000 -0.50000 "GLY " " N " 7 0 3 2E2EFF N1630 0 "" 1 "" 1 35.55 -9.87 0.414 -5.874 -0.294 0 0 0 2.584 0 1.292 -0.888 0.111 0.376 0 0 0 0 0.954000000000001 0 0.198 -1.95 0.303 -7.038 -0.294 0 0 0 -6.283 0 1.186 1.164 0.787999999999999 -7.032 0 0 0 0 0 7.913 0 -0.0920000000000001 -7.92 0.111 0 0 0 0 8.867 0 0.106 -9.87 0.414 -5.874 -0.294 0 0 0 2.584 0 1.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.26 -0.5 1.92 1.625 -0.5 0 4309 1630 1631 1 1630 1 1 -1 1 1 <> <>
2 3 5.410129 44.733887 11.133444 1 G I 14 0.08000 0.08000 "GLY " " CA " 6 0 3 FF962E C1631 0 "%RT%RN" 27 "" 1 34.19 1.036 0.131 4.363 0 -0.328 0 0 3.919 0 -0.395 0.176 0.07 0.124 0 0.01 0 0 -0.143000000000001 0 0.011 -0.437 0.061 5.057 0 -0.262 0 0 5.972 0 -0.277 -0.694 -0.818 1.297 0 0 -0.076 0 0 -1.91 0 -0.129 1.473 0.07 0 -0.066 0 0 -2.053 0 -0.118 1.036 0.131 4.363 0 -0.328 0 0 3.919 0 -0.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.623 0.08 1.975 1.75 0.08 0 4310 1631 1632 1 1631 1 1 -2 1 1 <> <>
3 2 6.530994 43.795534 10.673908 1 G I 14 0.50000 0.50000 "GLY " " C " 6 0 3 FF962E C1632 0 "" 1 "" 1 31.71 6.899 -0.219 -8.177 0 0 0 0 -14.254 0 -0.601 1.488 0.112 0.323 0 0 0 0 -1.054 0 -0.221 -3.839 -0.331 -10.181 0 0 0 0 -6.065 0 0.054 2.004 1.681 9.25 0 0 0 0 0 -7.135 0 -0.434 10.738 0.112 0 0 0 0 -8.189 0 -0.655 6.899 -0.219 -8.177 0 0 0 0 -14.254 0 -0.601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.34 0.5 2.112 1.875 0.5 0 4311 1632 1633 1 1632 1 1 -3 1 1 <> <>
4 15 6.229323 42.688871 10.229796 1 G I 70 -0.50000 -0.50000 "GLY " " O " 8 0 3 FF2E2E O1633 0 "" 1 "" 1 32.55 -27.568 0.073 -14.588 -0.258 0 0 0 13.278 0 -0.113 -1.37 -0.022 -0.347999999999999 0 0 0 0 1.056 0 -0.011 -13.358 0.095 -10.38 0 0 0 0 3.047 0 -0.165 -4.208 -3.86 -12.84 0 -0.258 0 0 0 9.175 0 0.063 -14.21 -0.022 -0.258 0 0 0 10.231 0 0.052 -27.568 0.073 -14.588 -0.258 0 0 0 13.278 0 -0.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.602 -0.5 1.678 1.48 -0.5 0 4312 1633 1634 1 1633 1 1 -4 1 1 <> <>
5 25 7.803045 44.207138 10.766406 2 R I 38 -0.50000 -0.50000 "ARG " " N " 7 0 3 2E2EFF N1634 0 "" 1 "" 1 29.54 -14.868 0.545 -7.542 -0.236 0 -0.064 0 6.892 0 0.189 -1.263 0.096 -0.385 0.066 0 0.001 0 0.759 0 -0.0449999999999999 -6.255 0.449 -7.519 -0.302 0 -0.038 0 -1.953 0 0.58 -0.0229999999999997 0.362 -7.35 0 0 0 -0.027 0 8.086 0 -0.346 -8.613 0.096 0.066 0 -0.026 0 8.845 0 -0.391 -14.868 0.545 -7.542 -0.236 0 -0.064 0 6.892 0 0.189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.233 -0.5 1.92 1.625 -0.5 0 4316 1634 1635 2 1634 1 1 -5 1 1 <> <>
6 3 8.963581 43.339612 10.546328 2 R I 14 0.14000 0.14000 "ARG " " CA " 6 0 3 FF962E C1635 0 "%RT%RN" 27 "" 1 28.16 3.374 1.056 3.524 0 -0.763 -0.064 0 0.719 0 -0.798 0.302 0.116 0.298 0 0.00699999999999995 0.001 0 -0.112 0 -0.017 1.287 0.94 5.311 0 -0.421 -0.038 0 3.861 0 -0.317 -1.787 -2.085 1.785 0 0 -0.349 -0.027 0 -3.03 0 -0.464 2.087 0.116 0 -0.342 -0.026 0 -3.142 0 -0.481 3.374 1.056 3.524 0 -0.763 -0.064 0 0.719 0 -0.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.12 0.14 1.975 1.75 0.14 0 4317 1635 1636 2 1635 1 1 -6 1 1 <> <>
7 2 9.279123 42.543410 11.824369 2 R I 14 0.50000 0.50000 "ARG " " C " 6 0 3 FF962E C1636 0 "" 1 "" 1 26.73 11.356 0.341 -5.49 0 0 -0.064 0 -16.592 0 -0.53 1.5 0.155 0.175999999999999 0 0 0.001 0 -1.156 0 -0.323 3.688 0.186 -5.055 0 0 -0.038 0 -9.152 0 0.26 -0.435 -0.611 6.168 0 0 0 -0.027 0 -6.284 0 -0.467 7.668 0.155 0 0 -0.026 0 -7.44 0 -0.79 11.356 0.341 -5.49 0 0 -0.064 0 -16.592 0 -0.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.201 0.5 2.112 1.875 0.5 0 4318 1636 1637 2 1636 1 1 -7 1 1 <> <>
8 15 9.071167 43.075858 12.917226 2 R I 70 -0.50000 -0.50000 "ARG " " O " 8 0 3 FF2E2E O1637 0 "" 1 "" 1 24.66 -30.923 0.082 -16.781 -0.271 0 -0.064 0 14.687 0 -0.292 -1.307 0 -0.304000000000002 -0.00800000000000001 0 0.001 0 1.285 0 -0.277 -23.333 0.082 -16.087 -0.263 0 -0.038 0 7.332 0 0.133 -0.693999999999999 -0.389999999999997 -6.283 0 0 0 -0.027 0 6.07 0 -0.148 -7.59 0 -0.00800000000000001 0 -0.026 0 7.355 0 -0.425 -30.923 0.082 -16.781 -0.271 0 -0.064 0 14.687 0 -0.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.471 -0.5 1.678 1.48 -0.5 0 4319 1637 1638 2 1637 1 1 -8 1 1 <> <>
9 3 10.190486 44.201485 10.179650 2 R I 14 -0.12000 -0.12000 "ARG " " CB " 6 0 3 FF962E C1638 0 "" 1 "" 1 28.29 -2.209 1.099 -0.044 0 -1.046 -0.064 0 3 0 -0.822 -0.075 0.071 -0.074 0 -0.01 0.001 0 0.0959999999999999 0 -0.155 -1.088 1.028 0.776 0 -0.513 -0.038 0 1.588 0 -0.202 -0.82 -0.746 -1.046 0 0 -0.523 -0.027 0 1.316 0 -0.465 -1.121 0.071 0 -0.533 -0.026 0 1.412 0 -0.62 -2.209 1.099 -0.044 0 -1.046 -0.064 0 3 0 -0.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.225 -0.12 1.975 1.75 -0.12 0 4320 1638 1639 2 1638 1 1 -9 1 1 <> <>
10 3 10.012614 45.090849 8.933214 2 R I 14 -0.05000 -0.05000 "ARG " " CG " 6 0 3 FF962E C1639 0 "" 1 "" 1 30.61 -0.408 0.307 -0.488 0 -0.952 -0.064 0 1.52 0 -0.891 -0.02 0.0610000000000001 0.0519999999999999 0 -0.037 0.001 0 0.0329999999999999 0 0.014 -0.063 0.246 0.68 0 -0.246 -0.038 0 1.165 0 -0.383 -1.168 -1.22 -0.325 0 0 -0.669 -0.027 0 0.322 0 -0.522 -0.345 0.0610000000000001 0 -0.706 -0.026 0 0.355 0 -0.508 -0.408 0.307 -0.488 0 -0.952 -0.064 0 1.52 0 -0.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.796 -0.05 1.975 1.75 -0.05 0 4321 1639 1640 2 1639 1 1 -10 1 1 <> <>
11 3 11.284094 45.889206 8.573215 2 R I 14 0.19000 0.19000 "ARG " " CD " 6 0 3 FF962E C1640 0 "" 1 "" 1 33.41 2.68 0.232 -2.199 0 -0.913 -0.064 0 -3.925 0 -0.209 -0.024 -0.023 -0.182 0 -0.041 0.001 0 -0.012 0 -0.081 2.608 0.255 0.621 0 -0.134 -0.038 0 -2.243 0 0.172 -2.82 -2.638 0.0960000000000001 0 0 -0.738 -0.027 0 -1.67 0 -0.3 0.0720000000000001 -0.023 0 -0.779 -0.026 0 -1.682 0 -0.381 2.68 0.232 -2.199 0 -0.913 -0.064 0 -3.925 0 -0.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.914 0.19 1.975 1.75 0.19 0 4322 1640 1641 2 1640 1 1 -11 1 1 <> <>
12 25 11.534017 46.979890 9.523804 2 R I 38 -0.69997 -0.69997 "ARG " " NE " 7 0 3 2E2EFF N1641 0 "" 1 "" 1 37.5 -4.673 0.911 0.723 -0.568 0 -0.064 0 5.483 0 -0.366 0.0999999999999996 0.183 -0.072 -0.033 0 0.001 0 -0.123999999999999 0 -0.198 -9.472 0.728 0.448 -0.535 0 -0.038 0 9.036 0 0.728 0.275 0.347 4.699 0 0 0 -0.027 0 -3.429 0 -0.896 4.799 0.183 -0.033 0 -0.026 0 -3.553 0 -1.094 -4.673 0.911 0.723 -0.568 0 -0.064 0 5.483 0 -0.366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.91 -0.7 1.838 1.804 -0.699966666666667 0 4323 1641 1642 2 1641 1 1 -12 1 1 <> <>
13 2 12.594720 47.224593 10.304987 2 R I 14 0.63990 0.63990 "ARG " " CZ " 6 0 3 FF962E C1642 0 "" 1 "" 1 39.27 -11.591 0.585 -27.137 0 0 -0.064 0 -15.724 0 -0.343 -0.234 0.138 0.0159999999999982 0 0 0.001 0 0.100000000000001 0 0.012 -6.341 0.447 -29.692 0 0 -0.038 0 -23.548 0 -0.213 2.555 2.539 -5.016 0 0 0 -0.027 0 7.724 0 -0.142 -5.25 0.138 0 0 -0.026 0 7.824 0 -0.13 -11.591 0.585 -27.137 0 0 -0.064 0 -15.724 0 -0.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.401 0.64 1.288 1.125 0.6399 0 4324 1642 1643 2 1642 1 1 -13 1 1 <> <>
14 25 13.714222 46.489574 10.287917 2 R I 38 -0.79997 -0.79997 "ARG " " NH1" 7 0 3 2E2EFF N1643 0 "" 1 "" 1 41.31 -5.252 0.132 -2.627 -0.321 0 -0.064 0 3.942 0 -1.064 0.369000000000002 0.04 0.38 0 0 0.001 0 -0.324999999999999 0 0.296 -13.716 0.092 -4.381 0 0 -0.038 0 9.439 0 -0.158 1.754 1.374 8.095 0 -0.321 0 -0.027 0 -5.172 0 -1.202 8.464 0.04 -0.321 0 -0.026 0 -5.497 0 -0.906 -5.252 0.132 -2.627 -0.321 0 -0.064 0 3.942 0 -1.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.201 -0.8 1.838 1.804 -0.799966666666667 0 4325 1643 1644 2 1643 1 1 -14 1 1 <> <>
15 31 12.506975 48.255627 11.145162 2 R I 38 -0.79997 -0.79997 "ARG " " NH2" 7 1 3 2E2EFF N1644 0 "" 1 "" 1 40.11 -3.157 0.109 -2.77 -0.888 0 -0.064 0 2.209 0 -0.979 0.300000000000001 0.005 0.0680000000000001 -0.145 0 0.001 0 -0.281000000000001 0 0.186 -8.995 0.104 -3.783 -0.395 0 -0.038 0 6.477 0 -0.935 1.013 0.945 5.538 0 -0.348 0 -0.027 0 -3.987 0 -0.23 5.838 0.005 -0.493 0 -0.026 0 -4.268 0 -0.0439999999999999 -3.157 0.109 -2.77 -0.888 0 -0.064 0 2.209 0 -0.979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.588 -0.8 1.838 1.804 -0.799966666666667 0 4326 1644 1645 2 1644 1 1 -15 1 1 <> <>
16 25 9.855056 41.343221 11.679108 3 C I 38 -0.50000 -0.50000 "CYS " " N " 7 0 3 2E2EFF N1645 2 "" 1 "" 1 24.66 -12.64 0.96 -2.839 -0.264 0 0 0 9.737 0 -0.632 -1.042 0.0629999999999999 -0.394 0 0 0 0 0.812 0 -0.228 -6.049 0.897 -6.402 0 0 0 0 -1.182 0 -0.068 3.563 3.957 -5.549 0 -0.264 0 0 0 10.107 0 -0.336 -6.591 0.0629999999999999 -0.264 0 0 0 10.919 0 -0.564 -12.64 0.96 -2.839 -0.264 0 0 0 9.737 0 -0.632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.253 -0.5 1.92 1.625 -0.5 0 4340 1645 1646 3 1645 1 1 -16 1 1 "CYX " <>
17 3 10.446088 40.582223 12.780774 3 C I 14 0.14000 0.14000 "CYS " " CA " 6 0 3 FF962E C1646 2 "%RT%RN" 27 "" 1 23.7 3.751 0.925 2.462 0 -0.779 0 0 -0.583 0 -0.852 0.211 -0.203 -0.0179999999999998 0 0.0830000000000001 0 0 -0.109 0 0 1.523 1.128 5.168 0 -0.703 0 0 3.751 0 -0.531 -2.706 -2.688 2.017 0 0 -0.159 0 0 -4.225 0 -0.321 2.228 -0.203 0 -0.076 0 0 -4.334 0 -0.321 3.751 0.925 2.462 0 -0.779 0 0 -0.583 0 -0.852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.779 0.14 1.975 1.75 0.14 0 4341 1646 1647 3 1646 1 1 -17 1 1 "CYX " <>
18 2 11.749947 39.916493 12.321135 3 C I 14 0.50000 0.50000 "CYS " " C " 6 0 3 FF962E C1647 2 "" 1 "" 1 22.75 8.256 0.191 -10.899 0 0 0 0 -18.504 0 -0.842 0.306 0.13 -0.118 0 0 0 0 -0.540999999999999 0 -0.014 -0.287 0.061 -11.721 0 0 0 0 -11.434 0 -0.061 0.821999999999999 0.94 8.237 0 0 0 0 0 -6.529 0 -0.767 8.543 0.13 0 0 0 0 -7.07 0 -0.781 8.256 0.191 -10.899 0 0 0 0 -18.504 0 -0.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.134 0.5 2.112 1.875 0.5 0 4342 1647 1648 3 1647 1 1 -18 1 1 "CYX " <>
19 15 11.845742 39.512836 11.160212 3 C I 70 -0.50000 -0.50000 "CYS " " O " 8 0 3 FF2E2E O1648 2 "" 1 "" 1 20.87 -33.683 0.084 -15.979 -0.251 0 0 0 18.626 0 -0.755 0.0609999999999999 0.015 0.282999999999999 0 0 0 0 0.462999999999999 0 -0.256 -24.672 0.069 -13.286 0 0 0 0 11.207 0 0.11 -2.693 -2.976 -9.072 0 -0.251 0 0 0 6.956 0 -0.609 -9.011 0.015 -0.251 0 0 0 7.419 0 -0.865 -33.683 0.084 -15.979 -0.251 0 0 0 18.626 0 -0.755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.332 -0.5 1.678 1.48 -0.5 0 4343 1648 1649 3 1648 1 1 -19 1 1 "CYX " <>
20 3 9.466160 39.501189 13.280521 3 C I 14 0.02520 0.02520 "CYS " " CB " 6 0 3 FF962E C1649 2 "" 1 "" 1 24.07 0.683 -0.719 -1.636 0 -0.541 0 0 -0.16 0 -0.9 0.036 -0.264 -0.129 0 0.079 0 0 -0.053 0 0.0750000000000001 0.214 -0.455 -1.079 0 -0.547 0 0 0.382 0 -0.674 -0.557 -0.428 0.433 0 0 -0.073 0 0 -0.489 0 -0.301 0.469 -0.264 0 0.00600000000000001 0 0 -0.542 0 -0.226 0.683 -0.719 -1.636 0 -0.541 0 0 -0.16 0 -0.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.322 0.025 1.975 1.75 0.0252 0 4344 1649 1650 3 1649 1 1 -20 1 1 "CYX " <>
21 49 7.904833 40.034431 14.050848 3 C I 143 -0.18520 -0.18520 "CYS " " SG " 16 0 3 FFFF6B S1650 2 "" 1 "" 1 24.28 -3.682 -1.14 -2.836 0 -0.283 0 0 3.951 0 -1.683 -0.381 -0.0300000000000002 -0.0619999999999998 0 0.023 0 0 0.434 0 -0.108 -0.204 -1.11 -2.624 0 -0.279 0 0 0.162 0 -1.193 -0.212 -0.15 -3.097 0 0 -0.027 0 0 3.355 0 -0.382 -3.478 -0.0300000000000002 0 -0.004 0 0 3.789 0 -0.49 -3.682 -1.14 -2.836 0 -0.283 0 0 3.951 0 -1.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.858 -0.185 2.03 1.8 -0.1852 0 4345 1650 1651 3 1650 1 1 -21 1 1 "CYX " <>
22 25 12.710726 39.762517 13.241362 4 T I 38 -0.50000 -0.50000 "THR " " N " 7 0 3 2E2EFF N1651 2 "" 1 "" 1 21.86 -16.903 1.967 -3.227 -0.262 0 0 0 12.123 0 -0.151 0.299000000000001 0.0999999999999999 1.164 -0.00900000000000001 0 0 0 0.341 0 0.433 -8.579 1.867 -6.603 -0.253 0 0 0 0.416 0 -0.054 3.376 2.212 -8.623 0 0 0 0 0 11.366 0 -0.53 -8.324 0.0999999999999999 -0.00900000000000001 0 0 0 11.707 0 -0.097 -16.903 1.967 -3.227 -0.262 0 0 0 12.123 0 -0.151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.584 -0.5 1.92 1.625 -0.5 0 4350 1651 1652 4 1651 1 1 -22 1 1 <> <>
23 3 13.879868 38.906549 13.059876 4 T I 14 0.14000 0.14000 "THR " " CA " 6 0 3 FF962E C1652 2 "%RT%RN" 27 "" 1 21.7 7.026 2.475 4.852 0 -0.845 0 0 -2.838 0 -0.966 0.0419999999999998 0.0340000000000003 0.112 0 0.039 0 0 -0.002 0 -0.001 4.574 2.441 6.954 0 -0.466 0 0 0.764 0 -0.358 -2.102 -2.214 2.41 0 0 -0.418 0 0 -3.6 0 -0.607 2.452 0.0340000000000003 0 -0.379 0 0 -3.602 0 -0.608 7.026 2.475 4.852 0 -0.845 0 0 -2.838 0 -0.966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.463 0.14 1.975 1.75 0.14 0 4351 1652 1653 4 1652 1 1 -23 1 1 <> <>
24 2 13.470259 37.423895 13.176237 4 T I 14 0.50000 0.50000 "THR " " C " 6 0 3 FF962E C1653 2 "" 1 "" 1 20.27 21.366 0.211 1.999 0 0 0 0 -19.559 0 -0.019 0.755000000000001 -0.111 0.521 0 0 0 0 0.137 0 -0.261 8.709 0.322 -0.192 0 0 0 0 -10.317 0 1.095 2.191 1.67 11.902 0 0 0 0 0 -9.379 0 -0.853 12.657 -0.111 0 0 0 0 -9.242 0 -1.114 21.366 0.211 1.999 0 0 0 0 -19.559 0 -0.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.584 0.5 2.112 1.875 0.5 0 4352 1653 1654 4 1653 1 1 -24 1 1 <> <>
25 15 12.540618 37.085530 13.914583 4 T I 70 -0.50000 -0.50000 "THR " " O " 8 0 3 FF2E2E O1654 2 "" 1 "" 1 22.31 -34.317 0.062 -16.199 -0.427 0 0 0 18.891 0 -0.408 0.604000000000003 0.005 0.724 0.045 0 0 0 -0.114000000000001 0 0.181 -18.661 0.057 -9.733 -0.209 0 0 0 9.721 0 -0.64 -6.466 -7.19 -16.26 0 -0.263 0 0 0 9.284 0 0.051 -15.656 0.005 -0.218 0 0 0 9.17 0 0.232 -34.317 0.062 -16.199 -0.427 0 0 0 18.891 0 -0.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.282 -0.5 1.678 1.48 -0.5 0 4353 1654 1655 4 1654 1 1 -25 1 1 <> <>
26 3 14.979018 39.197387 14.118590 4 T I 14 0.20500 0.20500 "THR " " CB " 6 0 3 FF962E C1655 2 "" 1 "" 1 21.41 6.336 2.545 0.64 0 -1.086 0 0 -5.857 0 -1.299 0.374 0.0499999999999998 0.41 0 0.038 0 0 -0.073 0 0.022 2.29 2.495 2.499 0 -0.65 0 0 -0.897 0 -0.739 -1.859 -2.269 3.672 0 0 -0.474 0 0 -4.887 0 -0.582 4.046 0.0499999999999998 0 -0.436 0 0 -4.96 0 -0.56 6.336 2.545 0.64 0 -1.086 0 0 -5.857 0 -1.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.841 0.205 1.975 1.75 0.205 0 4354 1655 1656 4 1655 1 1 -26 1 1 <> <>
27 16 14.634894 38.849122 15.453078 4 T I 70 -0.68300 -0.68300 "THR " " OG1" 8 0 3 FF2E2E O1656 2 "%UT" 13 "" 1 22.42 -23.997 2.295 -1.008 -0.584 0 0 0 21.438 0 -0.16 -1.213 -0.125 -2.325 -0.0469999999999999 0 0 0 0.202999999999999 0 -1.142 -8.906 2.42 2.148 -0.537 0 0 0 7.722 0 1.448 -3.156 -0.831 -13.878 0 0 0 0 0 13.513 0 -0.466 -15.091 -0.125 -0.0469999999999999 0 0 0 13.716 0 -1.608 -23.997 2.295 -1.008 -0.584 0 0 0 21.438 0 -0.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.844 -0.683 1.766 1.56 -0.683 0 4355 1656 1657 4 1656 1 1 -27 1 1 <> <>
28 3 15.482145 40.642265 14.099536 4 T I 14 -0.18000 -0.18000 "THR " " CG2" 6 0 3 FF962E C1657 2 "" 1 "" 1 21.93 -7.162 -0.128 -3.64 0 -1.219 0 0 6.068 0 -1.199 -0.179 0.038 -0.0300000000000002 0 0.05 0 0 0.097 0 -0.035 -4.261 -0.166 -2.569 0 -0.665 0 0 2.993 0 -0.471 -1.071 -1.041 -2.722 0 0 -0.604 0 0 2.978 0 -0.693 -2.901 0.038 0 -0.554 0 0 3.075 0 -0.728 -7.162 -0.128 -3.64 0 -1.219 0 0 6.068 0 -1.199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.597 -0.18 1.975 1.75 -0.18 0 4356 1657 1658 4 1657 1 1 -28 1 1 <> <>
29 25 14.168620 36.549266 12.448409 5 K I 38 -0.50000 -0.50000 "LYS " " N " 7 0 3 2E2EFF N1658 0 "" 1 "" 1 19.76 -21.848 1.074 -5.702 -0.314 0 0 0 16.285 0 -0.899 -0.391 0.02 -0.403 0 0 0 0 -0.332 0 0.3 -10.271 1.054 -6.921 0 0 0 0 2.476 0 -0.18 1.219 1.622 -11.186 0 -0.314 0 0 0 14.141 0 -1.019 -11.577 0.02 -0.314 0 0 0 13.809 0 -0.719 -21.848 1.074 -5.702 -0.314 0 0 0 16.285 0 -0.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.843 -0.5 1.92 1.625 -0.5 0 4364 1658 1659 5 1658 1 1 -29 1 1 <> <>
30 3 13.831599 35.128455 12.350198 5 K I 14 0.14000 0.14000 "LYS " " CA " 6 0 3 FF962E C1659 0 "%RT%RN" 27 "" 1 18.31 7.128 1.179 4.473 0 0 0 0 -2.871 0 -0.962 -0.305 0.365 0.297 0 0 0 0 0.172 0 0.068 3.133 0.814 7.578 0 0 0 0 3.736 0 -0.107 -3.105 -3.402 4.3 0 0 0 0 0 -6.779 0 -0.923 3.995 0.365 0 0 0 0 -6.607 0 -0.855 7.128 1.179 4.473 0 0 0 0 -2.871 0 -0.962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.6 0.14 1.975 1.75 0.14 0 4365 1659 1660 5 1659 1 1 -30 1 1 <> <>
31 2 14.648579 34.257410 13.326608 5 K I 14 0.50000 0.50000 "LYS " " C " 6 0 3 FF962E C1660 0 "" 1 "" 1 17.69 22.031 0.75 0.806 0 0 0 0 -21.712 0 -0.262 -1.657 0.3 -0.740000000000001 0 0 0 0 0.982999999999999 0 -0.366 3.748 0.45 -7.486 0 0 0 0 -11.975 0 0.292 8.292 9.032 19.94 0 0 0 0 0 -10.72 0 -0.188 18.283 0.3 0 0 0 0 -9.737 0 -0.554 22.031 0.75 0.806 0 0 0 0 -21.712 0 -0.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.184 0.5 2.112 1.875 0.5 0 4366 1660 1661 5 1660 1 1 -31 1 1 <> <>
32 15 15.102259 33.172964 12.965319 5 K I 70 -0.50000 -0.50000 "LYS " " O " 8 0 3 FF2E2E O1661 0 "" 1 "" 1 16.24 -43.976 0.056 -23.972 -0.707 0 0 0 21.472 0 -0.817 2.203 -0.00899999999999999 0.546999999999999 0 0 0 0 -1.538 0 -0.109 -21.357 0.065 -12.372 0 0 0 0 8.813 0 0.107 -11.6 -12.147 -24.822 0 -0.707 0 0 0 14.197 0 -0.815 -22.619 -0.00899999999999999 -0.707 0 0 0 12.659 0 -0.924 -43.976 0.056 -23.972 -0.707 0 0 0 21.472 0 -0.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.369 -0.5 1.678 1.48 -0.5 0 4367 1661 1662 5 1661 1 1 -32 1 1 <> <>
33 3 13.891596 34.727654 10.861932 5 K I 14 -0.12000 -0.12000 "LYS " " CB " 6 0 3 FF962E C1662 0 "" 1 "" 1 19.88 -4.782 0.697 -0.18 0 0 0 0 5.043 0 -1.138 0.256 0.387 0.295 0 0 0 0 -0.218 0 -0.129 -2 0.31 1.246 0 0 0 0 2.815 0 0.12 -1.426 -1.721 -3.038 0 0 0 0 0 2.446 0 -1.129 -2.782 0.387 0 0 0 0 2.228 0 -1.258 -4.782 0.697 -0.18 0 0 0 0 5.043 0 -1.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.62 -0.12 1.975 1.75 -0.12 0 4368 1662 1663 5 1662 1 1 -33 1 1 <> <>
34 3 12.684857 35.308636 10.096599 5 K I 14 -0.12000 -0.12000 "LYS " " CG " 6 0 3 FF962E C1663 0 "" 1 "" 1 20.62 -3.006 0.296 0.739 0 0 0 0 4.474 0 -1.024 0.395 0.089 0.199 0 0 0 0 -0.295 0 0.012 -1.401 0.207 1.327 0 0 0 0 2.518 0 0.002 -0.588 -0.787 -2 0 0 0 0 0 2.251 0 -1.038 -1.605 0.089 0 0 0 0 1.956 0 -1.026 -3.006 0.296 0.739 0 0 0 0 4.474 0 -1.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.641 -0.12 1.975 1.75 -0.12 0 4369 1663 1664 5 1663 1 1 -34 1 1 <> <>
35 3 12.748974 35.087452 8.582943 5 K I 14 -0.12000 -0.12000 "LYS " " CD " 6 0 3 FF962E C1664 0 "" 1 "" 1 18.88 -2.253 0.146 1.475 0 0 0 0 4.87 0 -1.289 0.252 0.071 0.04 0 0 0 0 -0.242 0 -0.041 -1.591 0.075 2.057 0 0 0 0 3.666 0 -0.093 -0.582 -0.622 -0.914 0 0 0 0 0 1.446 0 -1.155 -0.662 0.071 0 0 0 0 1.204 0 -1.196 -2.253 0.146 1.475 0 0 0 0 4.87 0 -1.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.409 -0.12 1.975 1.75 -0.12 0 4370 1664 1665 5 1664 1 1 -35 1 1 <> <>
36 3 11.442509 35.501920 7.880272 5 K I 14 0.19000 0.19000 "LYS " " CE " 6 0 3 FF962E C1665 0 "" 1 "" 1 18.79 1.621 0.1 -6.095 0 0 0 0 -6.541 0 -1.274 -0.458 0.063 0.0550000000000002 0 0 0 0 0.461 0 -0.011 2.094 0.037 -3.048 0 0 0 0 -5.128 0 -0.05 -3.047 -3.102 -0.0150000000000001 0 0 0 0 0 -1.874 0 -1.213 -0.473 0.063 0 0 0 0 -1.413 0 -1.224 1.621 0.1 -6.095 0 0 0 0 -6.541 0 -1.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.431 0.19 1.975 1.75 0.19 0 4371 1665 1666 5 1665 1 1 -36 1 1 <> <>
37 32 11.568659 35.390831 6.422381 5 K I 38 -0.30000 -0.30000 "LYS " " NZ " 7 1 3 2E2EFF N1666 0 "%UT" 13 "" 1 18.55 0.956 0.05 -0.426 -0.986 0 0 0 0.741 0 -1.187 0.142 0.035 0.038 0 0 0 0 -0.142 0 0.001 -0.594 0.015 -0.756 0 0 0 0 -0.226 0 0.051 0.33 0.292 1.408 0 -0.986 0 0 0 1.109 0 -1.239 1.55 0.035 -0.986 0 0 0 0.967 0 -1.238 0.956 0.05 -0.426 -0.986 0 0 0 0.741 0 -1.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.806 -0.3 1.838 1.804 -0.3 0 4372 1666 1667 5 1666 1 1 -37 1 1 <> <>
38 25 14.830067 34.745340 14.551909 6 S I 38 -0.50000 -0.50000 "SER " " N " 7 0 3 2E2EFF N1667 0 "" 1 "" 1 17.11 -26.061 1.962 -9.513 -0.195 0 0 0 14.585 0 0.197 -0.265000000000001 0.348 0.159999999999999 0.00800000000000001 0 0 0 -0.362 0 0.434 -8.66 1.614 -7.957 -0.203 0 0 0 -1.638 0 0.929 -1.556 -1.716 -17.136 0 0 0 0 0 16.585 0 -1.166 -17.401 0.348 0.00800000000000001 0 0 0 16.223 0 -0.732 -26.061 1.962 -9.513 -0.195 0 0 0 14.585 0 0.197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.065 -0.5 1.92 1.625 -0.5 0 4386 1667 1668 6 1667 1 1 -38 1 1 <> <>
39 3 15.460038 34.074828 15.691545 6 S I 14 0.14000 0.14000 "SER " " CA " 6 0 3 FF962E C1668 0 "%RT%RN" 27 "" 1 18.27 7.173 1.18 3.089 0 -0.922 0 0 -3.149 0 -1.193 -0.19 0.781 0.739 0 0.047 0 0 0.097 0 0.00600000000000001 3.26 0.399 5.594 0 -0.367 0 0 2.65 0 -0.349 -2.505 -3.244 4.103 0 0 -0.602 0 0 -5.896 0 -0.85 3.913 0.781 0 -0.555 0 0 -5.799 0 -0.844 7.173 1.18 3.089 0 -0.922 0 0 -3.149 0 -1.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.397 0.14 1.975 1.75 0.14 0 4387 1668 1669 6 1668 1 1 -39 1 1 <> <>
40 2 14.380003 33.504774 16.630039 6 S I 14 0.50000 0.50000 "SER " " C " 6 0 3 FF962E C1669 0 "" 1 "" 1 17.7 17.825 -0.711 -2.364 0 0 0 0 -18.53 0 -0.947 -1.955 0.125 -0.841 0 0 0 0 0.847 0 0.142 6.623 -0.836 -2.569 0 0 0 0 -8.24 0 -0.116 0.205 1.046 13.157 0 0 0 0 0 -11.137 0 -0.973 11.202 0.125 0 0 0 0 -10.29 0 -0.831 17.825 -0.711 -2.364 0 0 0 0 -18.53 0 -0.947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.028 0.5 2.112 1.875 0.5 0 4388 1669 1670 6 1669 1 1 -40 1 1 <> <>
41 15 13.211354 33.851748 16.473928 6 S I 70 -0.50000 -0.50000 "SER " " O " 8 0 3 FF2E2E O1670 0 "" 1 "" 1 18.98 -31.499 0.106 -13.312 -0.012 0 0 0 18.397 0 -0.304 1.538 0.036 1.008 0 0 0 0 -0.851000000000001 0 0.283 -18.547 0.07 -10.618 0 0 0 0 8.088 0 -0.228 -2.694 -3.702 -14.49 0 -0.012 0 0 0 11.16 0 -0.359 -12.952 0.036 -0.012 0 0 0 10.309 0 -0.076 -31.499 0.106 -13.312 -0.012 0 0 0 18.397 0 -0.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.747 -0.5 1.678 1.48 -0.5 0 4389 1670 1671 6 1670 1 1 -41 1 1 <> <>
42 3 16.329572 35.147571 16.387488 6 S I 14 0.14500 0.14500 "SER " " CB " 6 0 3 FF962E C1671 0 "" 1 "" 1 18.13 5.066 0.78 2.043 0 -0.962 0 0 -1.594 0 -1.246 -0.054 0.502 0.742999999999999 0 0.057 0 0 0.284 0 -0.047 1.466 0.278 4.054 0 -0.423 0 0 3.214 0 -0.48 -2.011 -2.754 3.654 0 0 -0.596 0 0 -5.092 0 -0.719 3.6 0.502 0 -0.539 0 0 -4.808 0 -0.766 5.066 0.78 2.043 0 -0.962 0 0 -1.594 0 -1.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.302 0.145 1.975 1.75 0.145 0 4390 1671 1672 6 1671 1 1 -42 1 1 <> <>
43 16 15.632481 36.386678 16.538385 6 S I 70 -0.68300 -0.68300 "SER " " OG " 8 0 3 FF2E2E O1672 0 "%UT" 13 "" 1 19.45 -26.645 0.261 -6.819 -0.573 0 0 0 20.079 0 0.058 -0.0499999999999989 0.415 -0.597 0.014 0 0 0 -0.577999999999999 0 -0.399 -9.281 -0.154 -3.945 -0.565 0 0 0 5.074 0 0.981 -2.874 -2.277 -17.314 0 -0.022 0 0 0 15.583 0 -0.524 -17.364 0.415 -0.00800000000000001 0 0 0 15.005 0 -0.923 -26.645 0.261 -6.819 -0.573 0 0 0 20.079 0 0.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.528 -0.683 1.766 1.56 -0.683 0 4391 1672 1673 6 1672 1 1 -43 1 1 <> <>
44 25 14.762679 32.678329 17.609021 7 I I 38 -0.50000 -0.50000 "ILE " " N " 7 0 3 2E2EFF N1673 0 "" 1 "" 1 17.5 -12.853 1.85 -0.189 -0.254 0 0 0 12.013 0 -0.944 1.073 0.122 0.314 0 0 0 0 -0.806 0 -0.074 -4.105 1.728 -4.144 0 0 0 0 -1.695 0 -0.073 3.955 3.641 -9.821 0 -0.254 0 0 0 14.514 0 -0.797 -8.748 0.122 -0.254 0 0 0 13.708 0 -0.871 -12.853 1.85 -0.189 -0.254 0 0 0 12.013 0 -0.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.315 -0.5 1.92 1.625 -0.5 0 4397 1673 1674 7 1673 1 1 -44 1 1 <> <>
45 3 13.900622 32.358550 18.752922 7 I I 14 0.14000 0.14000 "ILE " " CA " 6 0 3 FF962E C1674 0 "%RT%RN" 27 "" 1 20.04 4.479 2.324 5.569 0 -0.614 0 0 -0.451 0 -0.17 -0.286 0.148 0.122 0 0.032 0 0 0.228 0 0.001 2.158 2.176 9.002 0 -0.324 0 0 4.716 0 0.276 -3.433 -3.555 2.607 0 0 -0.322 0 0 -5.395 0 -0.447 2.321 0.148 0 -0.29 0 0 -5.167 0 -0.446 4.479 2.324 5.569 0 -0.614 0 0 -0.451 0 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.345 0.14 1.975 1.75 0.14 0 4398 1674 1675 7 1674 1 1 -45 1 1 <> <>
46 2 14.538444 33.042929 19.987802 7 I I 14 0.50000 0.50000 "ILE " " C " 6 0 3 FF962E C1675 0 "" 1 "" 1 20.28 16.759 1.291 2.068 0 0 0 0 -16.523 0 0.541 -0.951 0.0760000000000001 -0.145 0 0 0 0 0.640000000000001 0 0.0890000000000001 8.93 1.215 3.093 0 0 0 0 -8.018 0 0.967 -1.025 -0.88 8.78 0 0 0 0 0 -9.145 0 -0.515 7.829 0.0760000000000001 0 0 0 0 -8.505 0 -0.426 16.759 1.291 2.068 0 0 0 0 -16.523 0 0.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.25 0.5 2.112 1.875 0.5 0 4399 1675 1676 7 1675 1 1 -46 1 1 <> <>
47 15 15.650381 32.653912 20.342526 7 I I 70 -0.50000 -0.50000 "ILE " " O " 8 0 3 FF2E2E O1676 0 "" 1 "" 1 20.46 -22.685 0.066 -9.063 0 0 0 0 13.701 0 -0.145 0.792999999999999 0.008 0.279999999999999 0 0 0 0 -0.566 0 0.045 -14.472 0.058 -10.741 0 0 0 0 3.55 0 0.123 1.678 1.398 -9.006 0 0 0 0 0 10.717 0 -0.313 -8.213 0.008 0 0 0 0 10.151 0 -0.268 -22.685 0.066 -9.063 0 0 0 0 13.701 0 -0.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.094 -0.5 1.678 1.48 -0.5 0 4400 1676 1677 7 1676 1 1 -47 1 1 <> <>
48 3 13.844433 30.820056 19.015300 7 I I 14 -0.06000 -0.06000 "ILE " " CB " 6 0 3 FF962E C1677 0 "" 1 "" 1 20.35 -1.106 1.526 1.287 0 -0.702 0 0 2.21 0 -0.64 0.078 0.0660000000000001 0.0920000000000001 0 0.013 0 0 -0.0680000000000001 0 0.005 -0.222 1.46 2.208 0 -0.283 0 0 1.31 0 -0.058 -0.921 -1.013 -0.962 0 0 -0.432 0 0 0.968 0 -0.587 -0.884 0.0660000000000001 0 -0.419 0 0 0.9 0 -0.582 -1.106 1.526 1.287 0 -0.702 0 0 2.21 0 -0.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.745 -0.06 1.975 1.75 -0.06 0 4401 1677 1678 7 1677 1 1 -48 1 1 <> <>
49 3 13.213971 30.052763 17.832970 7 I I 14 -0.12000 -0.12000 "ILE " " CG1" 6 0 3 FF962E C1678 0 "" 1 "" 1 20.46 -3.182 1.044 0.2 0 -0.705 0 0 3.885 0 -0.842 0.162 0.051 0.0309999999999999 0 0.022 0 0 -0.156 0 -0.049 -1.315 0.993 1.052 0 -0.148 0 0 1.494 0 0.029 -0.852 -0.883 -2.029 0 0 -0.579 0 0 2.547 0 -0.822 -1.867 0.051 0 -0.557 0 0 2.391 0 -0.871 -3.182 1.044 0.2 0 -0.705 0 0 3.885 0 -0.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.965 -0.12 1.975 1.75 -0.12 0 4402 1678 1679 7 1678 1 1 -49 1 1 <> <>
50 3 13.118782 30.422979 20.322409 7 I I 14 -0.18000 -0.18000 "ILE " " CG2" 6 0 3 FF962E C1679 0 "" 1 "" 1 19.83 -3.948 0.249 0.286 0 -0.581 0 0 4.583 0 -0.017 0.237 0.085 0.18 0 0.001 0 0 -0.177 0 0.034 -1.684 0.164 0.222 0 -0.211 0 0 1.628 0 0.324 0.064 -0.116 -2.501 0 0 -0.371 0 0 3.132 0 -0.375 -2.264 0.085 0 -0.37 0 0 2.955 0 -0.341 -3.948 0.249 0.286 0 -0.581 0 0 4.583 0 -0.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.817 -0.18 1.975 1.75 -0.18 0 4403 1679 1680 7 1679 1 1 -50 1 1 <> <>
51 3 13.626919 28.572802 17.776545 7 I I 14 -0.18000 -0.18000 "ILE " " CD1" 6 0 3 FF962E C1680 0 "" 1 "" 1 22.86 -5.012 0.224 -0.905 0 -0.679 0 0 5.453 0 -0.891 0.206 -0.012 -0.079 0 0.003 0 0 -0.187 0 -0.089 -2.51 0.236 -0.229 0 -0.018 0 0 1.961 0 0.103 -0.676 -0.597 -2.708 0 0 -0.664 0 0 3.679 0 -0.905 -2.502 -0.012 0 -0.661 0 0 3.492 0 -0.994 -5.012 0.224 -0.905 0 -0.679 0 0 5.453 0 -0.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.042 -0.18 1.975 1.75 -0.18 0 4404 1680 1681 7 1680 1 1 -51 1 1 <> <>
52 25 13.874588 34.030333 20.632325 8 P I 38 -0.14000 -0.14000 "PRO " " N " 7 0 3 2E2EFF N1681 0 "" 1 "" 1 19.53 -3.544 2.764 3.128 0 0 0 0 4.333 0 -0.426 0.248 0.113 0.176 0 0 0 0 -0.186 0 0.001 -1.369 2.651 3.07 0 0 0 0 2.011 0 -0.223 0.0579999999999998 -0.118 -2.423 0 0 0 0 0 2.508 0 -0.204 -2.175 0.113 0 0 0 0 2.322 0 -0.203 -3.544 2.764 3.128 0 0 0 0 4.333 0 -0.426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.727 -0.14 1.92 1.625 -0.14 0 4416 1681 1682 8 1681 1 1 -52 1 1 <> <>
53 3 12.644008 34.712707 20.191868 8 P I 14 0.01000 0.01000 "PRO " " CA " 6 0 3 FF962E C1682 0 "%RT%RN" 27 "" 1 20.73 0.251 3.718 5.477 0 -0.394 0 0 1.713 0 0.19 -0.02 0.0139999999999998 -0.0550000000000006 0 0.00900000000000001 0 0 0.0149999999999997 0 -0.074 0.089 3.704 6.017 0 -0.373 0 0 2.228 0 0.37 -0.54 -0.484999999999999 0.182 0 0 -0.03 0 0 -0.53 0 -0.106 0.162 0.0139999999999998 0 -0.021 0 0 -0.515 0 -0.18 0.251 3.718 5.477 0 -0.394 0 0 1.713 0 0.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.789 0.01 1.975 1.75 0.01 0 4417 1682 1683 8 1682 1 1 -53 1 1 <> <>
54 2 12.895124 35.694500 19.021260 8 P I 14 0.50000 0.50000 "PRO " " C " 6 0 3 FF962E C1683 0 "" 1 "" 1 21.75 14.254 1.998 0.206 0 0 0 0 -16.769 0 0.722 -1.257 -0.0190000000000001 -0.74 0 0 0 0 0.638999999999999 0 -0.103 5.565 2.017 0.758 0 0 0 0 -7.853 0 1.028 -0.552 0.188 9.946 0 0 0 0 0 -9.555 0 -0.203 8.689 -0.0190000000000001 0 0 0 0 -8.916 0 -0.306 14.254 1.998 0.206 0 0 0 0 -16.769 0 0.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.621 0.5 2.112 1.875 0.5 0 4418 1683 1684 8 1683 1 1 -54 1 1 <> <>
55 15 14.045031 36.082652 18.782827 8 P I 70 -0.50000 -0.50000 "PRO " " O " 8 0 3 FF2E2E O1684 0 "" 1 "" 1 23.04 -27.159 0.123 -12.673 -0.275 0 0 0 14.877 0 -0.239 0.922000000000001 0.025 0.324 0.003 0 0 0 -0.664 0 0.039 -18.141 0.098 -12.697 -0.278 0 0 0 5.739 0 -0.115 0.0240000000000009 -0.299999999999999 -9.94 0 0 0 0 0 9.802 0 -0.163 -9.018 0.025 0.003 0 0 0 9.138 0 -0.124 -27.159 0.123 -12.673 -0.275 0 0 0 14.877 0 -0.239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.635 -0.5 1.678 1.48 -0.5 0 4419 1684 1685 8 1684 1 1 -55 1 1 <> <>
56 3 12.210528 35.471200 21.460008 8 P I 14 -0.12000 -0.12000 "PRO " " CB " 6 0 3 FF962E C1685 0 "" 1 "" 1 22.5 -0.951 3.492 4.469 0 -0.362 0 0 2.656 0 -0.366 0.192 0.0310000000000001 0.109 0 0.003 0 0 -0.155 0 0.037 0.849 3.461 4.339 0 -0.365 0 0 0.743 0 -0.348 0.13 0.0209999999999999 -1.992 0 0 0 0 0 2.068 0 -0.055 -1.8 0.0310000000000001 0 0.003 0 0 1.913 0 -0.018 -0.951 3.492 4.469 0 -0.362 0 0 2.656 0 -0.366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.519 -0.12 1.975 1.75 -0.12 0 4420 1685 1686 8 1685 1 1 -56 1 1 <> <>
57 3 13.510934 35.808221 22.172672 8 P I 14 -0.12000 -0.12000 "PRO " " CG " 6 0 3 FF962E C1686 0 "" 1 "" 1 21.64 -0.505 1.952 4.024 0 -0.222 0 0 3.026 0 -0.227 0.154 0.0140000000000002 0.0350000000000001 0 0.011 0 0 -0.15 0 0.00600000000000001 1.247 1.938 4.001 0 -0.232 0 0 1.22 0 -0.171 0.0229999999999997 -0.0120000000000005 -1.906 0 0 -0.001 0 0 1.956 0 -0.062 -1.752 0.0140000000000002 0 0.01 0 0 1.806 0 -0.056 -0.505 1.952 4.024 0 -0.222 0 0 3.026 0 -0.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.243 -0.12 1.975 1.75 -0.12 0 4421 1686 1687 8 1686 1 1 -57 1 1 <> <>
58 3 14.379642 34.587861 21.889900 8 P I 14 -0.05000 -0.05000 "PRO " " CD " 6 0 3 FF962E C1687 0 "" 1 "" 1 20.62 -0.032 1.88 2.888 0 -0.303 0 0 1.346 0 -0.004 0.0670000000000001 0.04 0.0819999999999999 0 -0.00999999999999998 0 0 -0.062 0 0.046 0.706 1.84 2.935 0 -0.206 0 0 0.507 0 0.088 -0.0470000000000002 -0.129 -0.805 0 0 -0.087 0 0 0.901 0 -0.138 -0.738 0.04 0 -0.097 0 0 0.839 0 -0.092 -0.032 1.88 2.888 0 -0.303 0 0 1.346 0 -0.004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.6 -0.05 1.975 1.75 -0.05 0 4422 1687 1688 8 1687 1 1 -58 1 1 <> <>
59 25 11.815521 36.106306 18.324566 9 P I 38 -0.14000 -0.14000 "PRO " " N " 7 0 3 2E2EFF N1688 0 "" 1 "" 1 20.66 -4.486 3.34 2.448 0 0 0 0 4.503 0 -0.909 0.282 -0.0760000000000001 0.152 0 0 0 0 -0.166 0 0.112 -1.814 3.416 2.715 0 0 0 0 1.905 0 -0.792 -0.267 -0.419 -2.954 0 0 0 0 0 2.764 0 -0.229 -2.672 -0.0760000000000001 0 0 0 0 2.598 0 -0.117 -4.486 3.34 2.448 0 0 0 0 4.503 0 -0.909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.731 -0.14 1.92 1.625 -0.14 0 4430 1688 1689 9 1688 1 1 -59 1 1 <> <>
60 3 11.893914 37.217200 17.368422 9 P I 14 0.01000 0.01000 "PRO " " CA " 6 0 3 FF962E C1689 0 "%RT%RN" 27 "" 1 21.96 0.316 1.629 1.959 0 -0.754 0 0 1.529 0 -0.761 -0.015 0.186 0.248 0 0.023 0 0 0.0300000000000002 0 0.023 0.113 1.443 2.347 0 -0.683 0 0 2.074 0 -0.6 -0.388 -0.636 0.218 0 0 -0.094 0 0 -0.575 0 -0.184 0.203 0.186 0 -0.071 0 0 -0.545 0 -0.161 0.316 1.629 1.959 0 -0.754 0 0 1.529 0 -0.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.094 0.01 1.975 1.75 0.01 0 4431 1689 1690 9 1689 1 1 -60 1 1 <> <>
61 2 11.992180 38.575507 18.081155 9 P I 14 0.50000 0.50000 "PRO " " C " 6 0 3 FF962E C1690 0 "" 1 "" 1 21.79 6.067 0.075 -10.694 0 0 0 0 -17.279 0 0.443 -0.76 0.391 -0.189 0 0 0 0 0.169 0 0.012 -2.301 -0.316 -10.603 0 0 0 0 -8.54 0 0.553 -0.0910000000000011 0.097999999999999 9.128 0 0 0 0 0 -8.908 0 -0.122 8.368 0.391 0 0 0 0 -8.739 0 -0.11 6.067 0.075 -10.694 0 0 0 0 -17.279 0 0.443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.043 0.5 2.112 1.875 0.5 0 4432 1690 1691 9 1690 1 1 -61 1 1 <> <>
62 15 11.239709 38.827134 19.023161 9 P I 70 -0.50000 -0.50000 "PRO " " O " 8 0 3 FF2E2E O1691 0 "" 1 "" 1 23.41 -22.999 0.178 -9.971 -0.002 0 0 0 13.282 0 -0.43 0.859 0.124 0.495000000000001 0.056 0 0 0 -0.572 0 0.028 -15.429 0.054 -10.495 -0.058 0 0 0 5.344 0 -0.406 0.524000000000001 0.0289999999999999 -8.429 0 0 0 0 0 8.51 0 -0.052 -7.57 0.124 0.056 0 0 0 7.938 0 -0.024 -22.999 0.178 -9.971 -0.002 0 0 0 13.282 0 -0.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.263 -0.5 1.678 1.48 -0.5 0 4433 1691 1692 9 1691 1 1 -62 1 1 <> <>
63 3 10.578102 37.098445 16.589047 9 P I 14 -0.12000 -0.12000 "PRO " " CB " 6 0 3 FF962E C1692 0 "" 1 "" 1 21.96 -1.722 1.885 1.494 0 -0.739 0 0 3.076 0 -1.006 0.157 0.054 0.102 0 -0.0399999999999999 0 0 -0.026 0 -0.0429999999999999 0.891 1.831 1.96 0 -0.574 0 0 0.502 0 -0.689 -0.466 -0.568 -2.77 0 0 -0.125 0 0 2.6 0 -0.274 -2.613 0.054 0 -0.165 0 0 2.574 0 -0.317 -1.722 1.885 1.494 0 -0.739 0 0 3.076 0 -1.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.383 -0.12 1.975 1.75 -0.12 0 4434 1692 1693 9 1692 1 1 -63 1 1 <> <>
64 3 9.590702 36.465194 17.557541 9 P I 14 -0.12000 -0.12000 "PRO " " CG " 6 0 3 FF962E C1693 0 "" 1 "" 1 21.43 -0.528 1.969 3.659 0 -0.494 0 0 3.279 0 -0.567 0.0840000000000001 0.0150000000000001 -0.00999999999999979 0 -0.027 0 0 -0.046 0 -0.036 1.885 1.954 4.099 0 -0.351 0 0 0.927 0 -0.317 -0.44 -0.43 -2.497 0 0 -0.116 0 0 2.398 0 -0.214 -2.413 0.0150000000000001 0 -0.143 0 0 2.352 0 -0.25 -0.528 1.969 3.659 0 -0.494 0 0 3.279 0 -0.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.986 -0.12 1.975 1.75 -0.12 0 4435 1693 1694 9 1693 1 1 -64 1 1 <> <>
65 3 10.466417 35.536519 18.394017 9 P I 14 -0.05000 -0.05000 "PRO " " CD " 6 0 3 FF962E C1694 0 "" 1 "" 1 21.95 -0.322 2.055 2.561 0 -0.48 0 0 1.44 0 -0.132 0.071 0.0299999999999998 0.077 0 0.03 0 0 -0.046 0 -0.00800000000000001 0.655 2.025 2.868 0 -0.38 0 0 0.487 0 0.081 -0.307 -0.384 -1.048 0 0 -0.13 0 0 0.999 0 -0.205 -0.977 0.0299999999999998 0 -0.1 0 0 0.953 0 -0.213 -0.322 2.055 2.561 0 -0.48 0 0 1.44 0 -0.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.301 -0.05 1.975 1.75 -0.05 0 4436 1694 1695 9 1694 1 1 -65 1 1 <> <>
66 25 12.867827 39.450651 17.584217 10 I I 38 -0.50000 -0.50000 "ILE " " N " 7 0 3 2E2EFF N1695 2 "" 1 "" 1 21.28 -12.2 1.675 -1.356 -0.291 0 0 0 8.995 0 0.465 0.489 0.374 1.192 0.028 0 0 0 -0.0640000000000001 0 0.365 -4.051 1.301 -3.696 -0.319 0 0 0 -0.843 0 0.215 2.34 1.148 -8.638 0 0 0 0 0 9.902 0 -0.115 -8.149 0.374 0.028 0 0 0 9.838 0 0.25 -12.2 1.675 -1.356 -0.291 0 0 0 8.995 0 0.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.463 -0.5 1.92 1.625 -0.5 0 4444 1695 1696 10 1695 1 1 -66 1 1 <> <>
67 3 12.782090 40.883021 17.833882 10 I I 14 0.14000 0.14000 "ILE " " CA " 6 0 3 FF962E C1696 2 "%RT%RN" 27 "" 1 22.29 4.439 1.908 5.811 0 -0.617 0 0 0.431 0 -0.35 0.151 0.38 0.553 0 0.024 0 0 -0.012 0 0.00999999999999995 2.248 1.528 6.222 0 -0.64 0 0 3.378 0 -0.293 -0.411 -0.964 2.04 0 0 -0.001 0 0 -2.935 0 -0.067 2.191 0.38 0 0.023 0 0 -2.947 0 -0.0570000000000001 4.439 1.908 5.811 0 -0.617 0 0 0.431 0 -0.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.087 0.14 1.975 1.75 0.14 0 4445 1696 1697 10 1696 1 1 -67 1 1 <> <>
68 2 11.831886 41.410216 16.743116 10 I I 14 0.50000 0.50000 "ILE " " C " 6 0 3 FF962E C1697 2 "" 1 "" 1 24.31 9.949 0.562 -4.26 0 0 0 0 -14.963 0 0.191 1.55 0.143 0.77 0 0 0 0 -0.713 0 -0.209 1.407 0.419 -4.808 0 0 0 0 -7.141 0 0.507 0.548 -0.222 6.992 0 0 0 0 0 -7.109 0 -0.107 8.542 0.143 0 0 0 0 -7.822 0 -0.316 9.949 0.562 -4.26 0 0 0 0 -14.963 0 0.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.716 0.5 2.112 1.875 0.5 0 4446 1697 1698 10 1697 1 1 -68 1 1 <> <>
69 15 12.104387 41.182959 15.563163 10 I I 70 -0.50000 -0.50000 "ILE " " O " 8 0 3 FF2E2E O1698 2 "" 1 "" 1 23.1 -29.776 0.033 -13.792 -0.262 0 0 0 16.172 0 0.041 -2.763 -0.068 -1.564 -0.00900000000000001 0 0 0 0.590999999999999 0 0.685 -19.799 0.101 -12.433 -0.253 0 0 0 8.04 0 -0.522 -1.359 0.205 -7.214 0 0 0 0 0 7.541 0 -0.122 -9.977 -0.068 -0.00900000000000001 0 0 0 8.132 0 0.563 -29.776 0.033 -13.792 -0.262 0 0 0 16.172 0 0.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.312 -0.5 1.678 1.48 -0.5 0 4447 1698 1699 10 1698 1 1 -69 1 1 <> <>
70 3 14.165931 41.579663 17.674609 10 I I 14 -0.06000 -0.06000 "ILE " " CB " 6 0 3 FF962E C1699 2 "" 1 "" 1 21.86 -1.184 1.484 1.207 0 -0.631 0 0 2.089 0 -0.551 -0.158 0.102 -0.141 0 -0.0219999999999999 0 0 0.0609999999999999 0 -0.124 -0.238 1.382 1.504 0 -0.555 0 0 1.227 0 -0.312 -0.297 -0.156 -0.788 0 0 -0.054 0 0 0.801 0 -0.115 -0.946 0.102 0 -0.076 0 0 0.862 0 -0.239 -1.184 1.484 1.207 0 -0.631 0 0 2.089 0 -0.551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.223 -0.06 1.975 1.75 -0.06 0 4448 1699 1700 10 1699 1 1 -70 1 1 <> <>
71 3 15.247030 40.965056 18.596890 10 I I 14 -0.12000 -0.12000 "ILE " " CG1" 6 0 3 FF962E C1700 2 "" 1 "" 1 23.86 -2.487 1.136 1.206 0 -0.377 0 0 3.245 0 -0.313 -0.138 0.161 0.169 0 0.029 0 0 0.0739999999999998 0 0.043 -0.677 0.975 1.133 0 -0.301 0 0 1.35 0 -0.215 0.073 -0.0960000000000001 -1.672 0 0 -0.105 0 0 1.821 0 -0.141 -1.81 0.161 0 -0.076 0 0 1.895 0 -0.098 -2.487 1.136 1.206 0 -0.377 0 0 3.245 0 -0.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.987 -0.12 1.975 1.75 -0.12 0 4449 1700 1701 10 1700 1 1 -71 1 1 <> <>
72 3 14.104632 43.109495 17.881058 10 I I 14 -0.18000 -0.18000 "ILE " " CG2" 6 0 3 FF962E C1701 2 "" 1 "" 1 23.09 -2.987 0.275 0.767 0 -0.555 0 0 4.189 0 -0.155 -0.539 0.121 -0.199 0 -0.029 0 0 0.318 0 -0.07 -0.649 0.154 0.665 0 -0.507 0 0 1.637 0 0.031 0.102 0.301 -1.799 0 0 -0.019 0 0 2.234 0 -0.116 -2.338 0.121 0 -0.048 0 0 2.552 0 -0.186 -2.987 0.275 0.767 0 -0.555 0 0 4.189 0 -0.155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.891 -0.18 1.975 1.75 -0.18 0 4450 1701 1702 10 1701 1 1 -72 1 1 <> <>
73 3 16.665405 41.088442 18.025153 10 I I 14 -0.18000 -0.18000 "ILE " " CD1" 6 0 3 FF962E C1702 2 "" 1 "" 1 23.96 -4.785 0.256 -0.708 0 -0.502 0 0 4.899 0 -0.574 -0.173 0.029 -0.122 0 -0.045 0 0 0.209 0 -0.141 -2.07 0.227 -0.155 0 -0.178 0 0 1.979 0 -0.113 -0.553 -0.431 -2.542 0 0 -0.279 0 0 2.711 0 -0.32 -2.715 0.029 0 -0.324 0 0 2.92 0 -0.461 -4.785 0.256 -0.708 0 -0.502 0 0 4.899 0 -0.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.839 -0.18 1.975 1.75 -0.18 0 4451 1702 1703 10 1702 1 1 -73 1 1 <> <>
74 25 10.721016 42.034565 17.141124 11 C I 38 -0.50000 -0.50000 "CYS " " N " 7 0 3 2E2EFF N1703 2 "" 1 "" 1 23.35 -8.302 1.01 -3.605 -0.002 0 0 0 4.184 0 -0.495 -1.426 -0.0330000000000001 -0.488 0.056 0 0 0 0.949 0 -0.034 -0.251 1.043 -4.128 -0.058 0 0 0 -4.457 0 -0.405 0.523 1.011 -6.625 0 0 0 0 0 7.692 0 -0.056 -8.051 -0.0330000000000001 0.056 0 0 0 8.641 0 -0.09 -8.302 1.01 -3.605 -0.002 0 0 0 4.184 0 -0.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.542 -0.5 1.92 1.625 -0.5 0 4463 1703 1704 11 1703 1 1 -74 1 1 "CYX " <>
75 3 9.708267 42.551318 16.223887 11 C I 14 0.14000 0.14000 "CYS " " CA " 6 0 3 FF962E C1704 2 "%RT%RN" 27 "" 1 24.97 2.705 0.557 3.73 0 -0.738 0 0 1.778 0 -0.571 0.429 0.096 0.125999999999999 0 -0.077 0 0 -0.294 0 -0.028 0.465 0.461 4.27 0 -0.661 0 0 4.505 0 -0.5 -0.54 -0.666 1.811 0 0 0 0 0 -2.433 0 -0.043 2.24 0.096 0 -0.077 0 0 -2.727 0 -0.0710000000000001 2.705 0.557 3.73 0 -0.738 0 0 1.778 0 -0.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.132 0.14 1.975 1.75 0.14 0 4464 1704 1705 11 1704 1 1 -75 1 1 "CYX " <>
76 2 9.615284 44.069440 16.359909 11 C I 14 0.50000 0.50000 "CYS " " C " 6 0 3 FF962E C1705 2 "" 1 "" 1 25.45 4.017 0.421 -10.157 0 0 0 0 -14.144 0 -0.452 2.494 0.043 0.888999999999999 0 0 0 0 -1.527 0 -0.121 -4.092 0.378 -10.49 0 0 0 0 -6.502 0 -0.274 0.333 -0.555999999999999 5.615 0 0 0 0 0 -6.115 0 -0.057 8.109 0.043 0 0 0 0 -7.642 0 -0.178 4.017 0.421 -10.157 0 0 0 0 -14.144 0 -0.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.429 0.5 2.112 1.875 0.5 0 4465 1705 1706 11 1705 1 1 -76 1 1 "CYX " <>
77 15 9.786997 44.606948 17.454710 11 C I 70 -0.50000 -0.50000 "CYS " " O " 8 0 3 FF2E2E O1706 2 "" 1 "" 1 25.6 -23.192 0.108 -11.755 0 0 0 0 11.544 0 -0.216 -2.427 0.032 -0.532999999999999 0 0 0 0 1.709 0 0.152 -15.398 0.076 -11.537 0 0 0 0 4.122 0 -0.337 -0.218 0.315 -5.367 0 0 0 0 0 5.713 0 -0.031 -7.794 0.032 0 0 0 0 7.422 0 0.121 -23.192 0.108 -11.755 0 0 0 0 11.544 0 -0.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.927 -0.5 1.678 1.48 -0.5 0 4466 1706 1707 11 1706 1 1 -77 1 1 "CYX " <>
78 3 8.352243 41.884577 16.493166 11 C I 14 0.02520 0.02520 "CYS " " CB " 6 0 3 FF962E C1707 2 "" 1 "" 1 24.7 0.534 -0.984 -1.413 0 -0.425 0 0 -0.002 0 -0.536 0.064 0.367 0.287 0 -0.075 0 0 -0.079 0 0.01 0.114 -1.351 -1.614 0 -0.35 0 0 0.485 0 -0.512 0.201 -0.0860000000000001 0.356 0 0 0 0 0 -0.408 0 -0.034 0.42 0.367 0 -0.075 0 0 -0.487 0 -0.024 0.534 -0.984 -1.413 0 -0.425 0 0 -0.002 0 -0.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.867 0.025 1.975 1.75 0.0252 0 4467 1707 1708 11 1707 1 1 -78 1 1 "CYX " <>
79 49 8.235061 40.120068 16.070838 11 C I 143 -0.18520 -0.18520 "CYS " " SG " 16 0 3 FFFF6B S1708 2 "" 1 "" 1 23.27 -3.471 -1.218 -3.06 0 -0.315 0 0 3.556 0 -1.612 -0.38 0.093 0.0339999999999998 0 -0.036 0 0 0.453 0 -0.095 -0.094 -1.311 -3.094 0 -0.277 0 0 -0.059 0 -1.353 0.0339999999999998 0 -2.997 0 0 -0.002 0 0 3.162 0 -0.164 -3.377 0.093 0 -0.038 0 0 3.615 0 -0.259 -3.471 -1.218 -3.06 0 -0.315 0 0 3.556 0 -1.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.762 -0.185 2.03 1.8 -0.1852 0 4468 1708 1709 11 1708 1 1 -79 1 1 "CYX " <>
80 25 9.345820 44.718673 15.228284 12 F I 38 -0.50000 -0.50000 "PHE " " N " 7 0 3 2E2EFF N1709 0 "" 1 "" 1 27.04 -3.043 1.27 4.106 -0.27 0 -0.045 0 5.561 0 0.633 -2.349 0.173 -1.117 -0.00800000000000001 0 0 0 1.196 0 -0.132 4.662 1.097 3.896 -0.262 0 -0.045 0 -2.378 0 0.823 0.21 1.327 -5.356 0 0 0 0 0 6.743 0 -0.0580000000000001 -7.705 0.173 -0.00800000000000001 0 0 0 7.939 0 -0.19 -3.043 1.27 4.106 -0.27 0 -0.045 0 5.561 0 0.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.035 -0.5 1.92 1.625 -0.5 0 4473 1709 1710 12 1709 1 1 -80 1 1 <> <>
81 3 9.403133 46.163734 15.045037 12 F I 14 0.14000 0.14000 "PHE " " CA " 6 0 3 FF962E C1710 0 "%RT%RN" 27 "" 1 29.01 2.296 1.906 5.555 0 -0.541 -0.045 0 2.136 0 -0.198 0.49 0.0649999999999999 0.300999999999999 0 0.004 0 0 -0.25 0 -0.00999999999999998 0.471 1.841 5.996 0 -0.545 -0.045 0 4.416 0 -0.141 -0.441000000000001 -0.742 1.335 0 0 0 0 0 -2.03 0 -0.047 1.825 0.0649999999999999 0 0.004 0 0 -2.28 0 -0.057 2.296 1.906 5.555 0 -0.541 -0.045 0 2.136 0 -0.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.869 0.14 1.975 1.75 0.14 0 4474 1710 1711 12 1710 1 1 -81 1 1 <> <>
82 2 7.979432 46.639101 14.684093 12 F I 14 0.50000 0.50000 "PHE " " C " 6 0 3 FF962E C1711 0 "" 1 "" 1 30.43 11.737 0.933 -0.522 0 0 -0.045 0 -13.312 0 0.164 1.844 -0.034 0.492 0 0 0 0 -1.274 0 -0.045 4.485 0.967 -0.899 0 0 -0.045 0 -6.563 0 0.257 0.377 -0.115 5.408 0 0 0 0 0 -5.475 0 -0.048 7.252 -0.034 0 0 0 0 -6.749 0 -0.093 11.737 0.933 -0.522 0 0 -0.045 0 -13.312 0 0.164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.51 0.5 2.112 1.875 0.5 0 4475 1711 1712 12 1711 1 1 -82 1 1 <> <>
83 15 7.331846 45.954602 13.886047 12 F I 70 -0.50000 -0.50000 "PHE " " O " 8 0 3 FF2E2E O1712 0 "" 1 "" 1 31.26 -24.038 0.021 -13.462 -0.354 0 -0.045 0 10.663 0 0.291 -2.493 0.002 -0.862 -0.06 0 0 0 1.568 0 0.121 -15.608 0.019 -12.727 -0.294 0 -0.045 0 2.992 0 0.209 -0.734999999999999 0.127000000000001 -5.937 0 0 0 0 0 6.103 0 -0.039 -8.43 0.002 -0.06 0 0 0 7.671 0 0.082 -24.038 0.021 -13.462 -0.354 0 -0.045 0 10.663 0 0.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.047 -0.5 1.678 1.48 -0.5 0 4476 1712 1713 12 1712 1 1 -83 1 1 <> <>
84 3 10.380392 46.439077 13.882767 12 F I 14 -0.00500 -0.00500 "PHE " " CB " 6 0 3 FF962E C1713 0 "" 1 "" 1 28.73 -0.1 2.175 0.858 0 -0.649 -0.045 0 0.283 0 -0.806 -0.013 -0.207 -0.146 0 -0.001 0 0 0.00800000000000001 0 0.0680000000000001 -0.049 2.382 1.141 0 -0.642 -0.045 0 0.273 0 -0.778 -0.283 -0.137 -0.038 0 0 -0.00600000000000001 0 0 0.002 0 -0.0960000000000001 -0.051 -0.207 0 -0.00700000000000001 0 0 0.01 0 -0.028 -0.1 2.175 0.858 0 -0.649 -0.045 0 0.283 0 -0.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.235 -0.005 1.975 1.75 -0.00499999999999999 0 4477 1713 1714 12 1713 1 1 -84 1 1 <> <>
85 2 11.774635 45.871926 14.090129 12 F I 14 -0.11500 -0.11500 "PHE " " CG " 6 0 3 FF962E C1714 0 "" 1 "" 1 30.39 -2.976 1.462 0.755 0 -0.53 -0.045 0 2.509 0 0.335 -0.315 -0.0409999999999999 -0.071 0 0 0 0 0.188 0 0.095 -2.085 1.503 0.512 0 -0.427 -0.045 0 1.117 0 0.45 0.243 0.314 -0.576 0 0 -0.103 0 0 1.204 0 -0.21 -0.891 -0.0409999999999999 0 -0.103 0 0 1.392 0 -0.115 -2.976 1.462 0.755 0 -0.53 -0.045 0 2.509 0 0.335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.432 -0.115 2.002 1.775 -0.115 0 4478 1714 1715 12 1714 1 1 -85 1 1 <> <>
86 2 12.712285 46.542040 14.903830 12 F I 14 -0.11500 -0.11500 "PHE " " CD1" 6 0 3 FF962E C1715 0 "" 1 "" 1 30.37 -3.35 0.5 0.265 0 -0.405 -0.045 0 3.494 0 0.07 -0.313 0.275 0.215 0 0.025 0 0 0.228 0 0 -2.759 0.225 0.018 0 -0.247 -0.045 0 2.407 0 0.437 0.247 0.032 -0.278 0 0 -0.183 0 0 0.859 0 -0.367 -0.591 0.275 0 -0.158 0 0 1.087 0 -0.367 -3.35 0.5 0.265 0 -0.405 -0.045 0 3.494 0 0.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.321 -0.115 2.002 1.775 -0.115 0 4479 1715 1716 12 1715 1 1 -86 1 1 <> <>
87 2 12.070303 44.566885 13.646689 12 F I 14 -0.11500 -0.11500 "PHE " " CD2" 6 0 3 FF962E C1716 0 "" 1 "" 1 30.27 -3.803 0.774 -0.206 0 -0.797 -0.045 0 3.689 0 -0.025 -0.19 -0.272 -0.189 0 -0.028 0 0 0.0619999999999998 0 0.239 -2.884 1.046 0.018 0 -0.599 -0.045 0 2.511 0 -0.011 -0.224 -0.035 -0.729 0 0 -0.17 0 0 1.116 0 -0.253 -0.919 -0.272 0 -0.198 0 0 1.178 0 -0.014 -3.803 0.774 -0.206 0 -0.797 -0.045 0 3.689 0 -0.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.866 -0.115 2.002 1.775 -0.115 0 4480 1716 1717 12 1716 1 1 -87 1 1 <> <>
88 2 13.924998 45.935288 15.204757 12 F I 14 -0.11500 -0.11500 "PHE " " CE1" 6 0 3 FF962E C1717 0 "" 1 "" 1 31.35 -3.077 0.097 -0.396 0 -0.626 -0.045 0 3.293 0 -0.04 -0.277 0.03 0.001 0 0.027 0 0 0.174 0 0.046 -2.826 0.067 -0.46 0 -0.325 -0.045 0 2.239 0 0.43 0.064 0.063 0.0260000000000002 0 0 -0.328 0 0 0.88 0 -0.516 -0.251 0.03 0 -0.301 0 0 1.054 0 -0.47 -3.077 0.097 -0.396 0 -0.626 -0.045 0 3.293 0 -0.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.528 -0.115 2.002 1.775 -0.115 0 4481 1717 1718 12 1717 1 1 -88 1 1 <> <>
89 2 13.274341 43.973075 13.974673 12 F I 14 -0.11500 -0.11500 "PHE " " CE2" 6 0 3 FF962E C1718 0 "" 1 "" 1 30.59 -3.854 0.092 -1.387 0 -0.995 -0.045 0 3.661 0 -0.245 -0.0950000000000002 0.035 -0.242 0 -0.07 0 0 -0.0310000000000001 0 -0.082 -3.061 0.057 -1.177 0 -0.64 -0.045 0 2.507 0 0.006 -0.21 0.032 -0.698 0 0 -0.285 0 0 1.185 0 -0.169 -0.793 0.035 0 -0.355 0 0 1.154 0 -0.251 -3.854 0.092 -1.387 0 -0.995 -0.045 0 3.661 0 -0.245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.859 -0.115 2.002 1.775 -0.115 0 4482 1718 1719 12 1718 1 1 -89 1 1 <> <>
90 2 14.210914 44.661075 14.733189 12 F I 14 -0.11500 -0.11500 "PHE " " CZ " 6 0 3 FF962E C1719 0 "" 1 "" 1 31.45 -3.066 0.064 -0.587 0 -0.892 -0.045 0 3.571 0 -0.219 -0.203 0.01 -0.056 0 -0.014 0 0 0.0649999999999999 0 0.085 -2.592 0.054 -0.476 0 -0.537 -0.045 0 2.391 0 0.254 -0.111 -0.0549999999999999 -0.271 0 0 -0.341 0 0 1.115 0 -0.558 -0.474 0.01 0 -0.355 0 0 1.18 0 -0.473 -3.066 0.064 -0.587 0 -0.892 -0.045 0 3.571 0 -0.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.352 -0.115 2.002 1.775 -0.115 0 4483 1719 1720 12 1719 1 1 -90 1 1 <> <>
91 25 7.500339 47.774164 15.256105 13 P I 38 -0.14000 -0.14000 "PRO " " N " 7 0 3 2E2EFF N1720 0 "" 1 "" 1 33.98 -4.482 2.495 0.967 0 0 0 0 3.376 0 -0.423 -0.282 -0.00499999999999989 -0.0780000000000001 0 0 0 0 0.242 0 -0.032 -2.7 2.5 1.086 0 0 0 0 1.648 0 -0.364 -0.119 -0.041 -1.5 0 0 0 0 0 1.486 0 -0.027 -1.782 -0.00499999999999989 0 0 0 0 1.728 0 -0.059 -4.482 2.495 0.967 0 0 0 0 3.376 0 -0.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.003 -0.14 1.92 1.625 -0.14 0 4493 1720 1721 13 1720 1 1 -91 1 1 <> <>
92 3 6.124919 48.293444 15.045853 13 P I 14 0.01000 0.01000 "PRO " " CA " 6 0 3 FF962E C1721 0 "%RT%RN" 27 "" 1 35.53 0.259 1.79 3.943 0 -0.154 0 0 2.187 0 -0.14 0.017 0.102 0.0840000000000001 0 0.004 0 0 -0.0169999999999999 0 -0.022 0.129 1.688 3.964 0 -0.158 0 0 2.408 0 -0.103 -0.0209999999999999 -0.105 0.113 0 0 0 0 0 -0.204 0 -0.015 0.13 0.102 0 0.004 0 0 -0.221 0 -0.037 0.259 1.79 3.943 0 -0.154 0 0 2.187 0 -0.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.658 0.01 1.975 1.75 0.01 0 4494 1721 1722 13 1721 1 1 -92 1 1 <> <>
93 2 5.575930 48.385444 13.607205 13 P I 14 0.50000 0.50000 "PRO " " C " 6 0 3 FF962E C1722 0 "" 1 "" 1 36.89 5.949 -0.18 -5.796 0 0 0 0 -13.042 0 1.477 0.747 0.0590000000000001 0.132 0 0 0 0 -0.698 0 0.024 -0.68 -0.239 -5.958 0 0 0 0 -6.521 0 1.482 0.162 0.0300000000000002 5.882 0 0 0 0 0 -5.823 0 -0.0289999999999999 6.629 0.0590000000000001 0 0 0 0 -6.521 0 -0.00499999999999989 5.949 -0.18 -5.796 0 0 0 0 -13.042 0 1.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.699 0.5 2.112 1.875 0.5 0 4495 1722 1723 13 1722 1 1 -93 1 1 <> <>
94 15 4.362866 48.309929 13.427499 13 P I 70 -0.50000 -0.50000 "PRO " " O " 8 0 3 FF2E2E O1723 0 "" 1 "" 1 38.59 -19.221 0.017 -11.045 -0.019 0 0 0 8.529 0 -0.351 -0.763 0.005 -0.00299999999999834 -0.000999999999999997 0 0 0 0.756 0 0 -12.477 0.012 -11.011 -0.018 0 0 0 1.807 0 -0.335 -0.0339999999999989 -0.0310000000000006 -5.981 0 0 0 0 0 5.966 0 -0.016 -6.744 0.005 -0.000999999999999997 0 0 0 6.722 0 -0.016 -19.221 0.017 -11.045 -0.019 0 0 0 8.529 0 -0.351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.617 -0.5 1.678 1.48 -0.5 0 4496 1723 1724 13 1723 1 1 -94 1 1 <> <>
95 3 6.155511 49.684118 15.696941 13 P I 14 -0.12000 -0.12000 "PRO " " CB " 6 0 3 FF962E C1724 0 "" 1 "" 1 35.37 -1.25 2.1 2.285 0 -0.171 0 0 1.803 0 -0.198 -0.105 -0.02 0.00199999999999978 0 0.00799999999999998 0 0 0.12 0 -0.001 0.153 2.12 2.296 0 -0.179 0 0 0.387 0 -0.186 -0.0110000000000001 -0.0129999999999999 -1.298 0 0 0 0 0 1.296 0 -0.011 -1.403 -0.02 0 0.00799999999999998 0 0 1.416 0 -0.012 -1.25 2.1 2.285 0 -0.171 0 0 1.803 0 -0.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.09 -0.12 1.975 1.75 -0.12 0 4497 1724 1725 13 1724 1 1 -95 1 1 <> <>
96 3 7.178840 49.556083 16.808229 13 P I 14 -0.12000 -0.12000 "PRO " " CG " 6 0 3 FF962E C1725 0 "" 1 "" 1 35.44 -0.591 2.121 3.81 0 -0.136 0 0 2.662 0 -0.246 -0.097 0.0180000000000002 0.052 0 0.02 0 0 0.0999999999999999 0 0.011 0.758 2.103 3.79 0 -0.156 0 0 1.33 0 -0.245 0.02 -0.032 -1.252 0 0 0 0 0 1.232 0 -0.012 -1.349 0.0180000000000002 0 0.02 0 0 1.332 0 -0.001 -0.591 2.121 3.81 0 -0.136 0 0 2.662 0 -0.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.944 -0.12 1.975 1.75 -0.12 0 4498 1725 1726 13 1725 1 1 -96 1 1 <> <>
97 3 8.223403 48.616499 16.217643 13 P I 14 -0.05000 -0.05000 "PRO " " CD " 6 0 3 FF962E C1726 0 "" 1 "" 1 34.39 -0.16 1.963 2.925 0 -0.244 0 0 1.192 0 0.174 -0.043 -0.00199999999999978 0.125 0 0.022 0 0 0.0610000000000001 0 0.088 0.385 1.965 2.818 0 -0.266 0 0 0.625 0 0.108 0.107 -0.0179999999999998 -0.502 0 0 0 0 0 0.506 0 -0.022 -0.545 -0.00199999999999978 0 0.022 0 0 0.567 0 0.066 -0.16 1.963 2.925 0 -0.244 0 0 1.192 0 0.174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.328 -0.05 1.975 1.75 -0.05 0 4499 1726 1727 13 1726 1 1 -97 1 1 <> <>
98 25 6.459889 48.531364 12.612981 14 D I 38 -0.50000 -0.50000 "ASP " " N " 7 0 3 2E2EFF N1727 0 "" 1 "" 1 37.28 -10.068 -1.805 -6.61 -0.015 0 0 0 3.603 0 1.673 -0.407 -0.0250000000000001 0.442 -0.008 0 0 0 0.624 0 0.258 -3.701 -1.78 -7.561 -0.007 0 0 0 -3.53 0 1.457 0.951 0.508999999999999 -5.96 0 0 0 0 0 6.509 0 -0.042 -6.367 -0.0250000000000001 -0.008 0 0 0 7.133 0 0.216 -10.068 -1.805 -6.61 -0.015 0 0 0 3.603 0 1.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.077 -0.5 1.92 1.625 -0.5 0 4507 1727 1728 14 1727 1 1 -98 1 1 <> <>
99 3 6.147165 48.527433 11.178113 14 D I 14 0.14000 0.14000 "ASP " " CA " 6 0 3 FF962E C1728 0 "%RT%RN" 27 "" 1 38.26 2.948 0.293 7.522 0 -0.25 0 0 4.382 0 0.15 0.091 0.0239999999999999 -0.00699999999999967 0 0.011 0 0 -0.146 0 0.012 1.038 0.269 8.157 0 -0.261 0 0 6.917 0 0.195 -0.635 -0.628 1.819 0 0 0 0 0 -2.389 0 -0.057 1.91 0.0239999999999999 0 0.011 0 0 -2.535 0 -0.045 2.948 0.293 7.522 0 -0.25 0 0 4.382 0 0.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.92 0.14 1.975 1.75 0.14 0 4508 1728 1729 14 1728 1 1 -99 1 1 <> <>
100 2 5.763107 47.131339 10.628728 14 D I 14 0.50000 0.50000 "ASP " " C " 6 0 3 FF962E C1729 0 "" 1 "" 1 37.61 3.33 0.607 -8.496 0 0 0 0 -12.89 0 0.457 0.471 0.0720000000000001 -0.221 0 0 0 0 -0.648000000000001 0 -0.116 -4.143 0.535 -8.281 0 0 0 0 -5.367 0 0.694 -0.215 0.00600000000000023 7.002 0 0 0 0 0 -6.875 0 -0.121 7.473 0.0720000000000001 0 0 0 0 -7.523 0 -0.237 3.33 0.607 -8.496 0 0 0 0 -12.89 0 0.457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.96 0.5 2.112 1.875 0.5 0 4509 1729 1730 14 1729 1 1 -100 1 1 <> <>
101 15 5.329478 47.041857 9.481581 14 D I 70 -0.50000 -0.50000 "ASP " " O " 8 0 3 FF2E2E O1730 0 "" 1 "" 1 38.02 -22.124 0.035 -13.329 -0.008 0 0 0 9 0 -0.232 -0.345000000000001 0.024 0.217000000000001 0.006 0 0 0 0.51 0 0.024 -14.344 0.011 -13.653 -0.009 0 0 0 0.815 0 -0.128 0.324 0.106999999999999 -7.435 0 -0.005 0 0 0 7.675 0 -0.128 -7.78 0.024 0.001 0 0 0 8.185 0 -0.104 -22.124 0.035 -13.329 -0.008 0 0 0 9 0 -0.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.806 -0.5 1.678 1.48 -0.5 0 4510 1730 1731 14 1730 1 1 -101 1 1 <> <>
102 3 7.258108 49.192798 10.313835 14 D I 14 -0.22000 -0.22000 "ASP " " CB " 6 0 3 FF962E C1731 0 "" 1 "" 1 39.76 -8.472 0.494 -5.321 0 -0.336 0 0 3.397 0 -0.404 -0.0300000000000002 -0.0509999999999999 0.0270000000000001 0 0.027 0 0 0.066 0 0.014 -5.369 0.545 -5.298 0 -0.346 0 0 0.158 0 -0.285 -0.0229999999999997 -0.0499999999999998 -3.073 0 0 -0.017 0 0 3.173 0 -0.133 -3.103 -0.0509999999999999 0 0.01 0 0 3.239 0 -0.119 -8.472 0.494 -5.321 0 -0.336 0 0 3.397 0 -0.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.638 -0.22 1.975 1.75 -0.22 0 4511 1731 1732 14 1731 1 1 -102 1 1 <> <>
103 2 8.719994 48.837583 10.628890 14 D I 14 0.70000 0.70000 "ASP " " CG " 6 0 3 FF962E C1732 0 "%UT" 13 "" 1 41.68 14.193 -0.123 5.226 0 0 0 0 -8.36 0 -0.484 0.454000000000001 -0.054 0.356999999999999 0 0 0 0 -0.121 0 0.077 16.32 -0.069 4.791 0 0 0 0 -11.132 0 -0.327 0.435 0.0780000000000003 -2.581 0 0 0 0 0 2.893 0 -0.234 -2.127 -0.054 0 0 0 0 2.772 0 -0.157 14.193 -0.123 5.226 0 0 0 0 -8.36 0 -0.484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.102 0.7 2.112 1.875 0.7 0 4512 1732 1733 14 1732 1 1 -103 1 1 <> 3.90345787863081
104 15 8.971887 47.773441 11.231581 14 D I 70 -0.80000 -0.80000 "ASP " " OD1" 8 0 3 FF2E2E O1733 0 "" 1 "" 1 41.12 -20.919 0.362 -17.539 -0.571 0 0 0 3.589 0 0 -1.003 0.02 -0.378 -0.035 0 0 0 0.274999999999999 0 0.367 -23.414 0.342 -17.444 -0.535 0 0 0 6.323 0 -0.161 -0.0950000000000024 0.282999999999998 3.498 0 -0.001 0 0 0 -3.009 0 -0.206 2.495 0.02 -0.036 0 0 0 -2.734 0 0.161 -20.919 0.362 -17.539 -0.571 0 0 0 3.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.45 -0.8 1.678 1.643 -0.8 0 4513 1733 1734 14 1733 1 1 -104 1 1 <> <>
105 18 9.603483 49.574627 10.142982 14 D I 70 -0.80000 -0.80000 "ASP " " OD2" 8 -1 3 FF2E2E O1734 0 "" 1 "" 1 43.43 -19.441 0.325 -18.716 -0.766 0 0 0 1.661 0 -0.495 0.144000000000002 -0.033 -0.251999999999999 -0.0269999999999999 0 0 0 -0.29 0 -0.046 -22.778 0.358 -19.141 -0.677 0 0 0 4.113 0 -0.157 0.425000000000001 0.677 3.193 0 -0.0620000000000001 0 0 0 -2.162 0 -0.292 3.337 -0.033 -0.089 0 0 0 -2.452 0 -0.338 -19.441 0.325 -18.716 -0.766 0 0 0 1.661 0 -0.495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.077 -0.8 1.678 1.643 -0.8 0 4514 1734 1735 14 1734 1 1 -105 1 1 <> <>
106 43 6.304622 46.211963 12.363938 1 G I 21 0.30000 0.30000 "GLY " " H " 1 0 3 FFFFFF H3345 0 "" 1 "" <> 35.55 -6.474 0.05 -9.964 0 0 0 0 -3.515 0 -0.025 0.667 0.012 -0.0170000000000012 0 0 0 0 -0.694 0 -0.002 -11.082 0.038 -9.677 0 0 0 0 1.391 0 -0.023 -0.287000000000001 -0.27 3.941 0 0 0 0 0 -4.212 0 0 4.608 0.012 0 0 0 0 -4.906 0 -0.002 -6.474 0.05 -9.964 0 0 0 0 -3.515 0 -0.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.204 0.3 0.996 0.25 0.3 0 4313 3716 <> <> 3718 1 1 -106 1 1 <> <>
107 41 4.622477 44.753295 10.378098 1 G I 21 0.06000 0.06000 "GLY " " HA3" 1 0 3 FFFFFF H3346 0 "" 1 "" <> 34.19 0.189 0.024 -0.54 0 0 0 0 -0.919 0 0.165 0.078 -0.001 0.024 0 0 0 0 -0.085 0 0.031 -0.889 0.025 -0.542 0 0 0 0 0.143 0 0.179 0.002 -0.022 1 0 0 0 0 0 -0.977 0 -0.045 1.078 -0.001 0 0 0 0 -1.062 0 -0.014 0.189 0.024 -0.54 0 0 0 0 -0.919 0 0.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.562 0.06 1.425 1.25 0.06 0 4314 3717 <> <> 3719 1 1 -107 1 1 <> <>
108 41 4.965022 44.316369 12.036667 1 G I 21 0.06000 0.06000 "GLY " " HA2" 1 0 3 FFFFFF H3347 0 "" 1 "" <> 34.19 0.521 0.015 -0.723 0 0 0 0 -1.033 0 -0.226 0.171 0.000999999999999999 0.032 0 0 0 0 -0.138 0 -0.002 -0.59 0.014 -0.742 0 0 0 0 0.037 0 -0.203 0.019 -0.013 0.94 0 0 0 0 0 -0.932 0 -0.021 1.111 0.000999999999999999 0 0 0 0 -1.07 0 -0.023 0.521 0.015 -0.723 0 0 0 0 -1.033 0 -0.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.468 0.06 1.425 1.25 0.06 0 4315 3718 <> <> 3720 1 1 -108 1 1 <> <>
109 43 7.977875 45.104617 11.196774 2 R I 21 0.30000 0.30000 "ARG " " H " 1 0 3 FFFFFF H3348 0 "" 1 "" <> 29.54 -2.448 0.078 -7.405 0 0 -0.064 0 -4.955 0 -0.015 0.814 0.014 0.324 0 0 0.001 0 -0.505 0 0.001 -7.144 0.064 -7.38 0 0 -0.038 0 -0.247 0 -0.016 -0.0250000000000004 -0.349 3.882 0 0 0 -0.027 0 -4.203 0 0 4.696 0.014 0 0 -0.026 0 -4.708 0 0.001 -2.448 0.078 -7.405 0 0 -0.064 0 -4.955 0 -0.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.251 0.3 0.996 0.25 0.3 0 4327 3719 <> <> 3721 1 1 -109 1 1 <> <>
110 41 8.757574 42.644237 9.730211 2 R I 21 0.06000 0.06000 "ARG " " HA " 1 0 3 FFFFFF H3349 0 "" 1 "" <> 28.16 1.659 0.014 -0.224 0 0 -0.064 0 -1.736 0 -0.095 0.11 0.004 0.035 0 0 0.001 0 -0.117 0 0.038 0.702 0.01 -0.169 0 0 -0.038 0 -0.985 0 0.142 -0.055 -0.09 0.847 0 0 0 -0.027 0 -0.634 0 -0.275 0.957 0.004 0 0 -0.026 0 -0.751 0 -0.237 1.659 0.014 -0.224 0 0 -0.064 0 -1.736 0 -0.095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.1 0.06 1.425 1.25 0.06 0 4328 3720 <> <> 3722 1 1 -110 1 1 <> <>
111 41 11.047928 43.544607 10.024022 2 R I 21 0.06000 0.06000 "ARG " " HB3" 1 0 3 FFFFFF H3350 0 "" 1 "" <> 28.29 1.209 0.053 -0.881 0 0 -0.064 0 -1.74 0 -0.338 0.00700000000000001 0.007 0.015 0 0 0.001 0 -0.028 0 0.027 0.734 0.046 -0.74 0 0 -0.038 0 -1.323 0 -0.159 -0.141 -0.156 0.468 0 0 0 -0.027 0 -0.389 0 -0.206 0.475 0.007 0 0 -0.026 0 -0.417 0 -0.179 1.209 0.053 -0.881 0 0 -0.064 0 -1.74 0 -0.338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.816 0.06 1.425 1.25 0.06 0 4329 3721 <> <> 3723 1 1 -111 1 1 <> <>
112 41 10.457046 44.833267 11.026967 2 R I 21 0.06000 0.06000 "ARG " " HB2" 1 0 3 FFFFFF H3351 0 "" 1 "" <> 28.29 1.022 0.044 -0.79 0 0 -0.064 0 -1.647 0 -0.145 0.127 0.00399999999999999 -0.038 0 0 0.001 0 -0.077 0 -0.094 0.427 0.04 -0.579 0 0 -0.038 0 -1.028 0 0.021 -0.211 -0.173 0.468 0 0 0 -0.027 0 -0.542 0 -0.072 0.595 0.00399999999999999 0 0 -0.026 0 -0.619 0 -0.166 1.022 0.044 -0.79 0 0 -0.064 0 -1.647 0 -0.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.384 0.06 1.425 1.25 0.06 0 4330 3722 <> <> 3724 1 1 -112 1 1 <> <>
113 41 9.218285 45.804435 9.157279 2 R I 21 0.06000 0.06000 "ARG " " HG3" 1 0 3 FFFFFF H3352 0 "" 1 "" <> 30.61 1.148 -0.091 -0.588 0 0 -0.064 0 -1.483 0 -0.099 0.077 0.145 0.406 0 0 0.001 0 -0.025 0 0.209 0.537 -0.236 -0.785 0 0 -0.038 0 -0.881 0 -0.168 0.197 -0.209 0.534 0 0 0 -0.027 0 -0.577 0 -0.14 0.611 0.145 0 0 -0.026 0 -0.602 0 0.069 1.148 -0.091 -0.588 0 0 -0.064 0 -1.483 0 -0.099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.265 0.06 1.425 1.25 0.06 0 4331 3723 <> <> 3725 1 1 -113 1 1 <> <>
114 41 9.640573 44.532637 8.076039 2 R I 21 0.06000 0.06000 "ARG " " HG2" 1 0 3 FFFFFF H3353 0 "" 1 "" <> 30.61 1.276 -0.236 -0.857 0 0 -0.064 0 -1.543 0 -0.289 -0.107 -0.234 -0.318 0 0 0.001 0 0.0629999999999999 0 -0.042 0.9 -0.002 -0.496 0 0 -0.038 0 -1.228 0 -0.127 -0.361 -0.0429999999999999 0.483 0 0 0 -0.027 0 -0.378 0 -0.12 0.376 -0.234 0 0 -0.026 0 -0.315 0 -0.162 1.276 -0.236 -0.857 0 0 -0.064 0 -1.543 0 -0.289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.239 0.06 1.425 1.25 0.06 0 4332 3724 <> <> 3726 1 1 -114 1 1 <> <>
115 41 11.280489 46.233441 7.541848 2 R I 21 0.06000 0.06000 "ARG " " HD3" 1 0 3 FFFFFF H3354 0 "" 1 "" <> 33.41 0.743 -0.246 -1.589 0 0 -0.064 0 -1.838 0 -0.183 0.04 -0.246 -0.268 0 0 0.001 0 -0.0629999999999999 0 0 0.893 0 -1.065 0 0 -0.038 0 -1.792 0 -0.128 -0.524 -0.256 -0.19 0 0 0 -0.027 0 0.0169999999999999 0 -0.055 -0.15 -0.246 0 0 -0.026 0 -0.046 0 -0.055 0.743 -0.246 -1.589 0 0 -0.064 0 -1.838 0 -0.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.244 0.06 1.425 1.25 0.06 0 4333 3725 <> <> 3727 1 1 -115 1 1 <> <>
116 41 12.133817 45.215765 8.651292 2 R I 21 0.06000 0.06000 "ARG " " HD2" 1 0 3 FFFFFF H3355 0 "" 1 "" <> 33.41 1.194 -0.144 -0.678 0 0 -0.064 0 -2.018 0 0.354 0.05 -0.013 0.428 0 0 0.001 0 0.032 0 0.358 1.306 -0.131 -0.918 0 0 -0.038 0 -2.089 0 0.034 0.24 -0.188 -0.162 0 0 0 -0.027 0 0.0389999999999997 0 -0.038 -0.112 -0.013 0 0 -0.026 0 0.0709999999999997 0 0.32 1.194 -0.144 -0.678 0 0 -0.064 0 -2.018 0 0.354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.21 0.06 1.425 1.25 0.06 0 4334 3726 <> <> 3728 1 1 -116 1 1 <> <>
117 43 10.729155 47.586746 9.670997 2 R I 21 0.44000 0.44000 "ARG " " HE " 1 0 3 FFFFFF H3356 0 "" 1 "" <> 37.5 -0.146 0.113 -0.389 0 0 -0.064 0 -0.275 0 -0.018 0.179 -0.0150000000000001 0.236 0 0 0.001 0 0.0700000000000001 0 0 1.824 0.128 0.963 0 0 -0.038 0 -0.935 0 -0.016 -1.352 -1.588 -2.149 0 0 0 -0.027 0 0.59 0 -0.002 -1.97 -0.0150000000000001 0 0 -0.026 0 0.66 0 -0.002 -0.146 0.113 -0.389 0 0 -0.064 0 -0.275 0 -0.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.193 0.44 0.996 0.25 0.44 0 4335 3727 <> <> 3729 1 1 -117 1 1 <> <>
118 43 14.466832 46.697772 10.932224 2 R I 21 0.46000 0.46000 "ARG " "HH12" 1 0 3 FFFFFF H3357 0 "" 1 "" <> 41.31 0.621 0.009 -0.739 0 0 -0.064 0 -1.293 0 -0.011 -0.128 -0.003 -0.0269999999999999 0 0 0.001 0 0.102 0 0 6.19 0.012 1.258 0 0 -0.038 0 -4.902 0 -0.003 -1.997 -1.97 -5.441 0 0 0 -0.027 0 3.507 0 -0.008 -5.569 -0.003 0 0 -0.026 0 3.609 0 -0.008 0.621 0.009 -0.739 0 0 -0.064 0 -1.293 0 -0.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.582 0.46 0.996 0.25 0.46 0 4336 3728 <> <> 3730 1 1 -118 1 1 <> <>
119 43 13.828483 45.730816 9.631797 2 R I 21 0.46000 0.46000 "ARG " "HH11" 1 0 3 FFFFFF H3358 0 "" 1 "" <> 41.31 0.616 0.014 -0.185 0 0 -0.064 0 -0.742 0 -0.009 -0.274999999999999 0.006 -0.00600000000000001 0 0 0.001 0 0.262 0 0.001 5.925 0.008 1.344 0 0 -0.038 0 -4.545 0 -0.006 -1.529 -1.523 -5.034 0 0 0 -0.027 0 3.541 0 -0.004 -5.309 0.006 0 0 -0.026 0 3.803 0 -0.003 0.616 0.014 -0.185 0 0 -0.064 0 -0.742 0 -0.009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.982 0.46 0.996 0.25 0.46 0 4337 3729 <> <> 3731 1 1 -119 1 1 <> <>
120 44 13.258683 48.454190 11.794776 2 R I 21 0.46000 0.46000 "ARG " "HH22" 1 0 3 FFFFFF H3359 0 "" 1 "" <> 40.11 0.124 0.011 -0.57 0 0 -0.064 0 -0.63 0 -0.012 0.149999999999999 -0.007 0.106 0 0 0.001 0 -0.0370000000000004 0 0 4.474 0.018 1.083 0 0 -0.038 0 -3.368 0 -0.003 -1.653 -1.759 -4.5 0 0 0 -0.027 0 2.775 0 -0.009 -4.35 -0.007 0 0 -0.026 0 2.738 0 -0.009 0.124 0.011 -0.57 0 0 -0.064 0 -0.63 0 -0.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.829 0.46 0.996 0.25 0.46 0 4338 3730 <> <> 3732 1 1 -120 1 1 <> <>
121 44 11.654168 48.805872 11.173110 2 R I 21 0.46000 0.46000 "ARG " "HH21" 1 0 3 FFFFFF H3360 0 "" 1 "" <> 40.11 -1.864 0.01 -1.16 0 0 -0.064 0 0.768 0 -0.01 -0.589 -0.009 -0.171 0 0 0.001 0 0.427 0 -0.002 0.877 0.019 0.164 0 0 -0.038 0 -0.686 0 -0.007 -1.324 -1.153 -2.152 0 0 0 -0.027 0 1.027 0 -0.000999999999999999 -2.741 -0.009 0 0 -0.026 0 1.454 0 -0.003 -1.864 0.01 -1.16 0 0 -0.064 0 0.768 0 -0.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.626 0.46 0.996 0.25 0.46 0 4339 3731 <> <> 3733 1 1 -121 1 1 <> <>
122 43 9.947407 40.901336 10.767634 3 C I 21 0.30000 0.30000 "CYS " " H " 1 0 3 FFFFFF H3361 2 "" 1 "" <> 24.66 -3.669 0.093 -11.026 0 0 0 0 -7.43 0 -0.019 0.888 0.027 0.358000000000001 0 0 0 0 -0.557 0 0.002 -6.048 0.066 -8.561 0 0 0 0 -2.57 0 -0.01 -2.465 -2.823 1.491 0 0 0 0 0 -4.303 0 -0.011 2.379 0.027 0 0 0 0 -4.86 0 -0.009 -3.669 0.093 -11.026 0 0 0 0 -7.43 0 -0.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.318 0.3 0.996 0.25 0.3 0 4346 3732 <> <> 3734 1 1 -122 1 1 "CYX " <>
123 41 10.703441 41.260099 13.583035 3 C I 21 0.06000 0.06000 "CYS " " HA " 1 0 3 FFFFFF H3362 2 "" 1 "" <> 23.7 0.865 0.037 -0.116 0 0 0 0 -1.769 0 0.751 0.108 -0.019 -0.01 0 0 0 0 -0.08 0 -0.019 -0.086 0.056 0.007 0 0 0 0 -0.78 0 0.817 -0.123 -0.113 0.843 0 0 0 0 0 -0.909 0 -0.047 0.951 -0.019 0 0 0 0 -0.989 0 -0.0660000000000001 0.865 0.037 -0.116 0 0 0 0 -1.769 0 0.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.185 0.06 1.425 1.25 0.06 0 4347 3733 <> <> 3735 1 1 -123 1 1 "CYX " <>
124 41 9.971492 38.848942 13.993556 3 C I 21 0.08000 0.08000 "CYS " " HB3" 1 0 3 FFFFFF H3363 2 "" 1 "" <> 24.07 1.48 0.122 -1.02 0 0 0 0 -2.354 0 -0.267 -0.022 -0.07 -0.171 0 0 0 0 -0.139 0 0.06 -0.117 0.192 -0.859 0 0 0 0 -0.699 0 -0.235 -0.161 0.01 1.619 0 0 0 0 0 -1.516 0 -0.092 1.597 -0.07 0 0 0 0 -1.655 0 -0.032 1.48 0.122 -1.02 0 0 0 0 -2.354 0 -0.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.805 0.08 1.425 1.25 0.08 0 4348 3734 <> <> 3736 1 1 -124 1 1 "CYX " <>
125 41 9.201614 38.859100 12.438911 3 C I 21 0.08000 0.08000 "CYS " " HB2" 1 0 3 FFFFFF H3364 2 "" 1 "" <> 24.07 1.701 0.164 -0.778 0 0 0 0 -2.388 0 -0.255 0.283 -0.068 -0.00900000000000001 0 0 0 0 -0.224 0 -0.001 0.056 0.232 -0.601 0 0 0 0 -0.793 0 -0.096 -0.177 -0.168 1.362 0 0 0 0 0 -1.371 0 -0.158 1.645 -0.068 0 0 0 0 -1.595 0 -0.159 1.701 0.164 -0.778 0 0 0 0 -2.388 0 -0.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.507 0.08 1.425 1.25 0.08 0 4349 3735 <> <> 3737 1 1 -125 1 1 "CYX " <>
126 43 12.583208 40.137169 14.182054 4 T I 21 0.30000 0.30000 "THR " " H " 1 0 3 FFFFFF H3365 2 "" 1 "" <> 21.86 -6.502 0.063 -14.69 0 0 0 0 -8.226 0 -0.025 -0.546000000000001 0.017 -0.801 0 0 0 0 -0.267 0 -0.005 -10.981 0.046 -13.134 0 0 0 0 -2.179 0 -0.02 -1.556 -0.754999999999999 5.025 0 0 0 0 0 -5.78 0 0 4.479 0.017 0 0 0 0 -6.047 0 -0.005 -6.502 0.063 -14.69 0 0 0 0 -8.226 0 -0.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.744 0.3 0.996 0.25 0.3 0 4357 3736 <> <> 3738 1 1 -126 1 1 <> <>
127 41 14.293229 39.087244 12.066215 4 T I 21 0.06000 0.06000 "THR " " HA " 1 0 3 FFFFFF H3366 2 "" 1 "" <> 21.7 2.04 0.018 -0.178 0 0 0 0 -2.155 0 -0.08 -0.038 0.004 -0.016 0 0 0 0 0.002 0 0.017 1.328 0.014 0.29 0 0 0 0 -1.174 0 0.122 -0.468 -0.452 0.75 0 0 0 0 0 -0.983 0 -0.219 0.712 0.004 0 0 0 0 -0.981 0 -0.202 2.04 0.018 -0.178 0 0 0 0 -2.155 0 -0.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.256 0.06 1.425 1.25 0.06 0 4358 3737 <> <> 3739 1 1 -127 1 1 <> <>
128 41 15.825192 38.573683 13.849544 4 T I 21 0.06000 0.06000 "THR " " HB " 1 0 3 FFFFFF H3367 2 "" 1 "" <> 21.41 2.962 0.194 0.641 0 0 0 0 -2.54 0 0.025 0.171 0.131 0.287 0 0 0 0 -0.071 0 0.056 1.644 0.063 -0.258 0 0 0 0 -1.812 0 -0.153 0.899 0.612 1.147 0 0 0 0 0 -0.657 0 0.122 1.318 0.131 0 0 0 0 -0.728 0 0.178 2.962 0.194 0.641 0 0 0 0 -2.54 0 0.025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.923 0.06 1.425 1.25 0.06 0 4359 3738 <> <> 3740 1 1 -128 1 1 <> <>
129 42 15.029071 37.986869 15.678478 4 T I 21 0.41800 0.41800 "THR " " HG1" 1 0 3 FFFFFF H3368 2 "" 1 "" <> 22.42 13.573 0.295 0.536 0 0 0 0 -13.313 0 -0.019 2.823 -0.036 2.697 0 0 0 0 -0.100000000000001 0 0.009 1.1 0.331 -3.452 0 0 0 0 -4.856 0 -0.027 3.988 1.291 9.65 0 0 0 0 0 -8.357 0 -0.000999999999999997 12.473 -0.036 0 0 0 0 -8.457 0 0.008 13.573 0.295 0.536 0 0 0 0 -13.313 0 -0.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.623 0.418 0.996 0.25 0.418 0 4360 3739 <> <> 3741 1 1 -129 1 1 <> <>
130 41 16.304798 40.785572 14.799846 4 T I 21 0.06000 0.06000 "THR " "HG21" 1 0 3 FFFFFF H3369 2 "" 1 "" <> 21.93 2.04 0.004 -0.223 0 0 0 0 -1.8 0 -0.467 0.091 0.001 0.064 0 0 0 0 -0.049 0 0.021 0.939 0.003 0.024 0 0 0 0 -0.712 0 -0.206 -0.247 -0.311 1.01 0 0 0 0 0 -1.039 0 -0.282 1.101 0.001 0 0 0 0 -1.088 0 -0.261 2.04 0.004 -0.223 0 0 0 0 -1.8 0 -0.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.949 0.06 1.425 1.25 0.06 0 4361 3740 <> <> 3742 1 1 -130 1 1 <> <>
131 41 15.847620 40.907328 13.108296 4 T I 21 0.06000 0.06000 "THR " "HG22" 1 0 3 FFFFFF H3370 2 "" 1 "" <> 21.93 2.013 0.003 -0.312 0 0 0 0 -1.9 0 -0.428 0.0170000000000001 0 0.036 0 0 0 0 -0.0129999999999999 0 0.033 1.21 0.003 0.038 0 0 0 0 -0.958 0 -0.217 -0.35 -0.386 0.786 0 0 0 0 0 -0.929 0 -0.244 0.803 0 0 0 0 0 -0.942 0 -0.211 2.013 0.003 -0.312 0 0 0 0 -1.9 0 -0.428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.027 0.06 1.425 1.25 0.06 0 4362 3741 <> <> 3743 1 1 -131 1 1 <> <>
132 41 14.695394 41.341705 14.369116 4 T I 21 0.06000 0.06000 "THR " "HG23" 1 0 3 FFFFFF H3371 2 "" 1 "" <> 21.93 1.758 0.007 -0.256 0 0 0 0 -1.799 0 -0.222 0.167 0.002 0.162 0 0 0 0 -0.035 0 0.029 0.788 0.005 -0.079 0 0 0 0 -0.771 0 -0.102 -0.177 -0.339 0.803 0 0 0 0 0 -0.993 0 -0.149 0.97 0.002 0 0 0 0 -1.028 0 -0.12 1.758 0.007 -0.256 0 0 0 0 -1.799 0 -0.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.26 0.06 1.425 1.25 0.06 0 4363 3742 <> <> 3744 1 1 -132 1 1 <> <>
133 43 14.929541 36.882428 11.861243 5 K I 21 0.30000 0.30000 "LYS " " H " 1 0 3 FFFFFF H3372 0 "" 1 "" <> 19.76 3.172 0.027 -7.355 0 0 0 0 -10.539 0 -0.015 0.152 0.002 0.279 0 0 0 0 0.124000000000001 0 0 -0.621 0.025 -5.464 0 0 0 0 -4.86 0 -0.007 -1.891 -2.17 3.641 0 0 0 0 0 -5.803 0 -0.008 3.793 0.002 0 0 0 0 -5.679 0 -0.008 3.172 0.027 -7.355 0 0 0 0 -10.539 0 -0.015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.229 0.3 0.996 0.25 0.3 0 4373 3743 <> <> 3745 1 1 -133 1 1 <> <>
134 41 12.798879 34.972048 12.661666 5 K I 21 0.06000 0.06000 "LYS " " HA " 1 0 3 FFFFFF H3373 0 "" 1 "" <> 18.31 2.516 0.197 0.575 0 0 0 0 -2.373 0 0.235 -0.311 0.159 0.277 0 0 0 0 0.15 0 0.279 0.934 0.038 -0.073 0 0 0 0 -1.211 0 0.166 0.648 0.371 1.893 0 0 0 0 0 -1.312 0 -0.21 1.582 0.159 0 0 0 0 -1.162 0 0.069 2.516 0.197 0.575 0 0 0 0 -2.373 0 0.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.296 0.06 1.425 1.25 0.06 0 4374 3744 <> <> 3746 1 1 -134 1 1 <> <>
135 41 13.875694 33.643543 10.752344 5 K I 21 0.06000 0.06000 "LYS " " HB3" 1 0 3 FFFFFF H3374 0 "" 1 "" <> 19.88 2.246 0.084 -0.299 0 0 0 0 -2.398 0 -0.231 -0.243 0.033 0.028 0 0 0 0 0.156 0 0.081 0.926 0.051 -0.171 0 0 0 0 -1.151 0 0.004 -0.128 -0.156 1.563 0 0 0 0 0 -1.403 0 -0.316 1.32 0.033 0 0 0 0 -1.247 0 -0.235 2.246 0.084 -0.299 0 0 0 0 -2.398 0 -0.231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.895 0.06 1.425 1.25 0.06 0 4375 3745 <> <> 3747 1 1 -135 1 1 <> <>
136 41 14.826975 35.062248 10.411895 5 K I 21 0.06000 0.06000 "LYS " " HB2" 1 0 3 FFFFFF H3375 0 "" 1 "" <> 19.88 2.9 0.056 0.119 0 0 0 0 -2.421 0 -0.416 0.137 0.04 0.149 0 0 0 0 0.0199999999999998 0 -0.047 1.261 0.016 -0.008 0 0 0 0 -1.285 0 -0.001 0.127 -0.022 1.502 0 0 0 0 0 -1.156 0 -0.368 1.639 0.04 0 0 0 0 -1.136 0 -0.415 2.9 0.056 0.119 0 0 0 0 -2.421 0 -0.416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.513 0.06 1.425 1.25 0.06 0 4376 3746 <> <> 3748 1 1 -136 1 1 <> <>
137 41 12.596955 36.379947 10.284989 5 K I 21 0.06000 0.06000 "LYS " " HG3" 1 0 3 FFFFFF H3376 0 "" 1 "" <> 20.62 2.511 0.04 -0.165 0 0 0 0 -2.362 0 -0.355 -0.284 0.018 -0.075 0 0 0 0 0.204 0 -0.013 1.806 0.022 -0.056 0 0 0 0 -1.83 0 -0.054 -0.109 -0.034 0.989 0 0 0 0 0 -0.736 0 -0.288 0.705 0.018 0 0 0 0 -0.532 0 -0.301 2.511 0.04 -0.165 0 0 0 0 -2.362 0 -0.355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.541 0.06 1.425 1.25 0.06 0 4377 3747 <> <> 3749 1 1 -137 1 1 <> <>
138 41 11.768546 34.861944 10.486219 5 K I 21 0.06000 0.06000 "LYS " " HG2" 1 0 3 FFFFFF H3377 0 "" 1 "" <> 20.62 2.598 0.042 -0.161 0 0 0 0 -2.349 0 -0.452 -0.148 0.018 0.066 0 0 0 0 0.16 0 0.036 1.681 0.024 -0.105 0 0 0 0 -1.703 0 -0.107 -0.056 -0.122 1.065 0 0 0 0 0 -0.806 0 -0.381 0.917 0.018 0 0 0 0 -0.646 0 -0.345 2.598 0.042 -0.161 0 0 0 0 -2.349 0 -0.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.796 0.06 1.425 1.25 0.06 0 4378 3748 <> <> 3750 1 1 -138 1 1 <> <>
139 41 12.965230 34.038610 8.375817 5 K I 21 0.06000 0.06000 "LYS " " HD3" 1 0 3 FFFFFF H3378 0 "" 1 "" <> 18.88 1.855 0.015 -0.83 0 0 0 0 -2.379 0 -0.321 -0.107 -0.005 -0.02 0 0 0 0 0.105 0 -0.014 1.577 0.02 0.07 0 0 0 0 -1.586 0 0.06 -0.9 -0.88 0.385 0 0 0 0 0 -0.898 0 -0.367 0.278 -0.005 0 0 0 0 -0.793 0 -0.381 1.855 0.015 -0.83 0 0 0 0 -2.379 0 -0.321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.735 0.06 1.425 1.25 0.06 0 4379 3749 <> <> 3751 1 1 -139 1 1 <> <>
140 41 13.586747 35.655768 8.173563 5 K I 21 0.06000 0.06000 "LYS " " HD2" 1 0 3 FFFFFF H3379 0 "" 1 "" <> 18.88 2.03 0.024 -0.558 0 0 0 0 -2.283 0 -0.328 -0.0810000000000002 0.004 0.011 0 0 0 0 0.075 0 0.014 1.662 0.02 0.063 0 0 0 0 -1.671 0 0.052 -0.621 -0.632 0.449 0 0 0 0 0 -0.687 0 -0.394 0.368 0.004 0 0 0 0 -0.612 0 -0.38 2.03 0.024 -0.558 0 0 0 0 -2.283 0 -0.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.683 0.06 1.425 1.25 0.06 0 4380 3750 <> <> 3752 1 1 -140 1 1 <> <>
141 41 11.176488 36.530529 8.125301 5 K I 21 0.06000 0.06000 "LYS " " HE3" 1 0 3 FFFFFF H3380 0 "" 1 "" <> 18.79 1.101 0.015 -1.508 0 0 0 0 -2.174 0 -0.45 -0.197 0.009 -0.00600000000000001 0 0 0 0 0.196 0 -0.014 1.208 0.006 -1.041 0 0 0 0 -2.215 0 -0.04 -0.467 -0.461 0.0899999999999999 0 0 0 0 0 -0.155 0 -0.396 -0.107 0.009 0 0 0 0 0.0409999999999999 0 -0.41 1.101 0.015 -1.508 0 0 0 0 -2.174 0 -0.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.642 0.06 1.425 1.25 0.06 0 4381 3751 <> <> 3753 1 1 -141 1 1 <> <>
142 41 10.614029 34.872564 8.208005 5 K I 21 0.06000 0.06000 "LYS " " HE2" 1 0 3 FFFFFF H3381 0 "" 1 "" <> 18.79 0.83 0.019 -1.812 0 0 0 0 -2.205 0 -0.456 -0.142 0.013 0.0069999999999999 0 0 0 0 0.142 0 -0.005 1.123 0.006 -1.035 0 0 0 0 -2.129 0 -0.036 -0.777 -0.784 -0.151 0 0 0 0 0 -0.218 0 -0.415 -0.293 0.013 0 0 0 0 -0.0760000000000001 0 -0.42 0.83 0.019 -1.812 0 0 0 0 -2.205 0 -0.456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.826 0.06 1.425 1.25 0.06 0 4382 3752 <> <> 3754 1 1 -142 1 1 <> <>
143 44 10.679043 35.570063 5.974383 5 K I 21 0.33000 0.33000 "LYS " " HZ1" 1 0 3 FFFFFF H3382 0 "" 1 "" <> 18.55 -1.783 0.027 -4.424 0 0 0 0 -2.659 0 -0.01 -0.172 0.026 -0.0170000000000003 0 0 0 0 0.129 0 0 0.685 0.001 -3.666 0 0 0 0 -4.351 0 -0.001 -0.758 -0.741 -2.296 0 0 0 0 0 1.563 0 -0.009 -2.468 0.026 0 0 0 0 1.692 0 -0.009 -1.783 0.027 -4.424 0 0 0 0 -2.659 0 -0.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.507 0.33 0.996 0.25 0.33 0 4383 3753 <> <> 3755 1 1 -143 1 1 <> <>
144 44 12.260598 36.043531 6.085128 5 K I 21 0.33000 0.33000 "LYS " " HZ2" 1 0 3 FFFFFF H3383 0 "" 1 "" <> 18.55 -0.439 0.006 -3.368 0 0 0 0 -2.927 0 -0.009 -0.144 0.005 -0.00700000000000012 0 0 0 0 0.132000000000001 0 0 0.774 0.001 -3.568 0 0 0 0 -4.342 0 -0.002 0.2 0.207 -1.069 0 0 0 0 0 1.283 0 -0.007 -1.213 0.005 0 0 0 0 1.415 0 -0.007 -0.439 0.006 -3.368 0 0 0 0 -2.927 0 -0.009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.705 0.33 0.996 0.25 0.33 0 4384 3754 <> <> 3756 1 1 -144 1 1 <> <>
145 44 11.847698 34.449125 6.180057 5 K I 21 0.33000 0.33000 "LYS " " HZ3" 1 0 3 FFFFFF H3384 0 "" 1 "" <> 18.55 -1.386 0.019 -4.515 0 0 0 0 -3.135 0 -0.013 -0.122 0.018 0.00599999999999978 0 0 0 0 0.111 0 0 0.704 0.001 -3.557 0 0 0 0 -4.261 0 -0.002 -0.958 -0.964 -1.968 0 0 0 0 0 1.015 0 -0.011 -2.09 0.018 0 0 0 0 1.126 0 -0.011 -1.386 0.019 -4.515 0 0 0 0 -3.135 0 -0.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.537 0.33 0.996 0.25 0.33 0 4385 3755 <> <> 3757 1 1 -145 1 1 <> <>
146 43 14.388720 35.621239 14.802332 6 S I 21 0.30000 0.30000 "SER " " H " 1 0 3 FFFFFF H3385 0 "" 1 "" <> 17.11 -1.075 0.111 -10.564 0 0 0 0 -9.582 0 -0.019 0.713000000000001 0.067 0.676 0 0 0 0 -0.103 0 0 -10.982 0.044 -12.402 0 0 0 0 -1.448 0 -0.017 1.838 1.162 9.194 0 0 0 0 0 -8.031 0 -0.002 9.907 0.067 0 0 0 0 -8.134 0 -0.002 -1.075 0.111 -10.564 0 0 0 0 -9.582 0 -0.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.503 0.3 0.996 0.25 0.3 0 4392 3756 <> <> 3758 1 1 -146 1 1 <> <>
147 41 16.094384 33.246835 15.367521 6 S I 21 0.06000 0.06000 "SER " " HA " 1 0 3 FFFFFF H3386 0 "" 1 "" <> 18.27 2.257 0.066 -0.06 0 0 0 0 -2.123 0 -0.259 -0.0780000000000001 0.029 -0.062 0 0 0 0 0.079 0 -0.091 0.573 0.037 0.047 0 0 0 0 -0.782 0 0.219 -0.107 -0.045 1.762 0 0 0 0 0 -1.42 0 -0.387 1.684 0.029 0 0 0 0 -1.341 0 -0.478 2.257 0.066 -0.06 0 0 0 0 -2.123 0 -0.259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.396 0.06 1.425 1.25 0.06 0 4393 3757 <> <> 3759 1 1 -147 1 1 <> <>
148 41 17.238831 35.312305 15.811342 6 S I 21 0.06000 0.06000 "SER " " HB3" 1 0 3 FFFFFF H3387 0 "" 1 "" <> 18.13 3.019 0.048 0.243 0 0 0 0 -2.425 0 -0.399 0.0169999999999999 0.036 0.056 0 0 0 0 -0.0349999999999999 0 0.039 1.332 0.012 -0.251 0 0 0 0 -1.421 0 -0.175 0.494 0.438 1.67 0 0 0 0 0 -0.969 0 -0.263 1.687 0.036 0 0 0 0 -1.004 0 -0.224 3.019 0.048 0.243 0 0 0 0 -2.425 0 -0.399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.733 0.06 1.425 1.25 0.06 0 4394 3758 <> <> 3760 1 1 -148 1 1 <> <>
149 41 16.661066 34.798158 17.367812 6 S I 21 0.06000 0.06000 "SER " " HB2" 1 0 3 FFFFFF H3388 0 "" 1 "" <> 18.13 2.257 0.034 -0.348 0 0 0 0 -2.293 0 -0.345 -0.149 0.021 -0.014 0 0 0 0 0.073 0 0.041 1.191 0.013 -0.368 0 0 0 0 -1.409 0 -0.163 0.02 0.034 1.215 0 0 0 0 0 -0.957 0 -0.223 1.066 0.021 0 0 0 0 -0.884 0 -0.182 2.257 0.034 -0.348 0 0 0 0 -2.293 0 -0.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.791 0.06 1.425 1.25 0.06 0 4395 3759 <> <> 3761 1 1 -149 1 1 <> <>
150 42 15.129894 36.336090 17.377279 6 S I 21 0.41800 0.41800 "SER " " HG " 1 0 3 FFFFFF H3389 0 "" 1 "" <> 19.45 11.502 0.165 -0.83 0 0 0 0 -12.475 0 -0.023 -0.66 0.06 -0.112 0 0 0 0 0.487 0 0.001 2.699 0.105 -1.421 0 0 0 0 -4.203 0 -0.023 0.591 0.703 9.463 0 0 0 0 0 -8.759 0 -0.001 8.803 0.06 0 0 0 0 -8.272 0 0 11.502 0.165 -0.83 0 0 0 0 -12.475 0 -0.023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.299 0.418 0.996 0.25 0.418 0 4396 3760 <> <> 3762 1 1 -150 1 1 <> <>
151 43 15.729660 32.374201 17.689812 7 I I 21 0.30000 0.30000 "ILE " " H " 1 0 3 FFFFFF H3390 0 "" 1 "" <> 17.5 -1.352 0.054 -9.568 0 0 0 0 -8.255 0 -0.016 -0.350000000000001 0.004 0.0649999999999995 0 0 0 0 0.409 0 0.002 -4.723 0.05 -6.422 0 0 0 0 -1.741 0 -0.009 -3.146 -3.211 3.721 0 0 0 0 0 -6.923 0 -0.009 3.371 0.004 0 0 0 0 -6.514 0 -0.007 -1.352 0.054 -9.568 0 0 0 0 -8.255 0 -0.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.634 0.3 0.996 0.25 0.3 0 4405 3761 <> <> 3763 1 1 -151 1 1 <> <>
152 41 12.877605 32.686037 18.583487 7 I I 21 0.06000 0.06000 "ILE " " HA " 1 0 3 FFFFFF H3391 0 "" 1 "" <> 20.04 1.381 0.099 0.437 0 0 0 0 -1.826 0 0.783 -0.173 0.012 -0.04 0 0 0 0 0.078 0 0.045 0.357 0.087 0.529 0 0 0 0 -0.753 0 0.837 -0.092 -0.052 1.197 0 0 0 0 0 -1.151 0 -0.099 1.024 0.012 0 0 0 0 -1.073 0 -0.0539999999999999 1.381 0.099 0.437 0 0 0 0 -1.826 0 0.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.73 0.06 1.425 1.25 0.06 0 4406 3762 <> <> 3764 1 1 -152 1 1 <> <>
153 41 14.867433 30.471122 19.117533 7 I I 21 0.06000 0.06000 "ILE " " HB " 1 0 3 FFFFFF H3392 0 "" 1 "" <> 20.35 1.806 0.198 0.389 0 0 0 0 -1.865 0 0.25 -0.041 0.083 0.197 0 0 0 0 0.0630000000000001 0 0.092 0.919 0.115 0.349 0 0 0 0 -0.805 0 0.121 0.04 -0.157 0.928 0 0 0 0 0 -1.123 0 0.037 0.887 0.083 0 0 0 0 -1.06 0 0.129 1.806 0.198 0.389 0 0 0 0 -1.865 0 0.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.024 0.06 1.425 1.25 0.06 0 4407 3763 <> <> 3765 1 1 -153 1 1 <> <>
154 41 13.495396 30.516956 16.893471 7 I I 21 0.06000 0.06000 "ILE " "HG13" 1 0 3 FFFFFF H3393 0 "" 1 "" <> 20.46 2.289 0.093 0.299 0 0 0 0 -2.104 0 0.021 -0.13 0.056 0.04 0 0 0 0 0.111 0 0.003 1.155 0.037 0.393 0 0 0 0 -0.89 0 0.091 -0.094 -0.134 1.264 0 0 0 0 0 -1.325 0 -0.073 1.134 0.056 0 0 0 0 -1.214 0 -0.07 2.289 0.093 0.299 0 0 0 0 -2.104 0 0.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.618 0.06 1.425 1.25 0.06 0 4408 3764 <> <> 3766 1 1 -154 1 1 <> <>
155 41 12.126229 30.131201 17.872933 7 I I 21 0.06000 0.06000 "ILE " "HG12" 1 0 3 FFFFFF H3394 0 "" 1 "" <> 20.46 2.079 0.051 -0.172 0 0 0 0 -1.943 0 -0.36 -0.038 0.034 0.12 0 0 0 0 0.069 0 0.054 1.22 0.017 0.265 0 0 0 0 -0.841 0 -0.132 -0.437 -0.557 0.897 0 0 0 0 0 -1.171 0 -0.282 0.859 0.034 0 0 0 0 -1.102 0 -0.228 2.079 0.051 -0.172 0 0 0 0 -1.943 0 -0.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.204 0.06 1.425 1.25 0.06 0 4409 3765 <> <> 3767 1 1 -155 1 1 <> <>
156 41 13.095330 29.340459 20.447495 7 I I 21 0.06000 0.06000 "ILE " "HG21" 1 0 3 FFFFFF H3395 0 "" 1 "" <> 19.83 1.393 0.018 -0.096 0 0 0 0 -1.406 0 -0.102 -0.0379999999999999 0.002 -0.01 0 0 0 0 0.05 0 -0.022 0.726 0.016 0.26 0 0 0 0 -0.525 0 0.042 -0.356 -0.346 0.705 0 0 0 0 0 -0.931 0 -0.122 0.667 0.002 0 0 0 0 -0.881 0 -0.144 1.393 0.018 -0.096 0 0 0 0 -1.406 0 -0.102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.797 0.06 1.425 1.25 0.06 0 4410 3766 <> <> 3768 1 1 -156 1 1 <> <>
157 41 13.610511 30.815824 21.212496 7 I I 21 0.06000 0.06000 "ILE " "HG22" 1 0 3 FFFFFF H3396 0 "" 1 "" <> 19.83 1.568 0.033 0.169 0 0 0 0 -1.405 0 -0.028 -0.0810000000000001 0.006 0.005 0 0 0 0 0.065 0 0.015 0.82 0.027 0.394 0 0 0 0 -0.513 0 0.059 -0.225 -0.23 0.829 0 0 0 0 0 -0.957 0 -0.102 0.748 0.006 0 0 0 0 -0.892 0 -0.087 1.568 0.033 0.169 0 0 0 0 -1.405 0 -0.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.892 0.06 1.425 1.25 0.06 0 4411 3767 <> <> 3769 1 1 -157 1 1 <> <>
158 41 12.086474 30.774322 20.325733 7 I I 21 0.06000 0.06000 "ILE " "HG23" 1 0 3 FFFFFF H3397 0 "" 1 "" <> 19.83 1.816 0.006 0.004 0 0 0 0 -1.566 0 -0.253 -0.0519999999999999 0.003 0.014 0 0 0 0 0.0559999999999999 0 0.00699999999999998 0.975 0.003 0.185 0 0 0 0 -0.612 0 -0.181 -0.181 -0.195 0.893 0 0 0 0 0 -1.01 0 -0.079 0.841 0.003 0 0 0 0 -0.954 0 -0.072 1.816 0.006 0.004 0 0 0 0 -1.566 0 -0.253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.73 0.06 1.425 1.25 0.06 0 4412 3768 <> <> 3770 1 1 -158 1 1 <> <>
159 41 13.374449 28.133794 16.811767 7 I I 21 0.06000 0.06000 "ILE " "HD11" 1 0 3 FFFFFF H3398 0 "" 1 "" <> 22.86 1.894 0.002 -0.293 0 0 0 0 -1.789 0 -0.4 -0.0730000000000001 0.004 -0.00700000000000001 0 0 0 0 0.073 0 -0.009 0.917 -0.002 0.27 0 0 0 0 -0.602 0 -0.044 -0.563 -0.556 1.05 0 0 0 0 0 -1.26 0 -0.347 0.977 0.004 0 0 0 0 -1.187 0 -0.356 1.894 0.002 -0.293 0 0 0 0 -1.789 0 -0.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.45 0.06 1.425 1.25 0.06 0 4413 3769 <> <> 3771 1 1 -159 1 1 <> <>
160 41 14.699778 28.445059 17.926610 7 I I 21 0.06000 0.06000 "ILE " "HD12" 1 0 3 FFFFFF H3399 0 "" 1 "" <> 22.86 1.771 0.004 -0.354 0 0 0 0 -1.709 0 -0.421 -0.031 0.002 0.015 0 0 0 0 0.0419999999999999 0 0.002 0.933 0.002 0.327 0 0 0 0 -0.582 0 -0.026 -0.681 -0.696 0.869 0 0 0 0 0 -1.169 0 -0.397 0.838 0.002 0 0 0 0 -1.127 0 -0.395 1.771 0.004 -0.354 0 0 0 0 -1.709 0 -0.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.156 0.06 1.425 1.25 0.06 0 4414 3770 <> <> 3772 1 1 -160 1 1 <> <>
161 41 13.111808 27.986557 18.537722 7 I I 21 0.06000 0.06000 "ILE " "HD13" 1 0 3 FFFFFF H3400 0 "" 1 "" <> 22.86 1.549 0.003 -0.296 0 0 0 0 -1.571 0 -0.277 -0.047 0.004 0.047 0 0 0 0 0.0569999999999999 0 0.031 0.903 -0.001 0.272 0 0 0 0 -0.577 0 -0.052 -0.568 -0.615 0.693 0 0 0 0 0 -1.051 0 -0.256 0.646 0.004 0 0 0 0 -0.994 0 -0.225 1.549 0.003 -0.296 0 0 0 0 -1.571 0 -0.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.358 0.06 1.425 1.25 0.06 0 4415 3771 <> <> 3773 1 1 -161 1 1 <> <>
162 41 11.873507 33.986767 19.936660 8 P I 21 0.06000 0.06000 "PRO " " HA " 1 0 3 FFFFFF H3401 0 "" 1 "" <> 20.73 1.17 0.186 0.186 0 0 0 0 -1.567 0 0.397 -0.116 -0.025 -0.116 0 0 0 0 0.079 0 -0.054 0.176 0.211 0.343 0 0 0 0 -0.527 0 0.484 -0.157 -0.041 1.11 0 0 0 0 0 -1.119 0 -0.033 0.994 -0.025 0 0 0 0 -1.04 0 -0.087 1.17 0.186 0.186 0 0 0 0 -1.567 0 0.397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.567 0.06 1.425 1.25 0.06 0 4423 3772 <> <> 3774 1 1 -162 1 1 <> <>
163 41 11.607252 34.812674 22.086598 8 P I 21 0.06000 0.06000 "PRO " " HB3" 1 0 3 FFFFFF H3402 0 "" 1 "" <> 22.5 1.418 0.146 -0.119 0 0 0 0 -1.579 0 -0.105 -0.061 -0.00900000000000001 -0.019 0 0 0 0 0.0610000000000001 0 -0.00899999999999999 0.515 0.155 -0.114 0 0 0 0 -0.701 0 -0.084 -0.005 0.014 0.964 0 0 0 0 0 -0.939 0 -0.012 0.903 -0.00900000000000001 0 0 0 0 -0.878 0 -0.021 1.418 0.146 -0.119 0 0 0 0 -1.579 0 -0.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.381 0.06 1.425 1.25 0.06 0 4424 3773 <> <> 3775 1 1 -163 1 1 <> <>
164 41 11.611211 36.361041 21.257184 8 P I 21 0.06000 0.06000 "PRO " " HB2" 1 0 3 FFFFFF H3403 0 "" 1 "" <> 22.5 1.05 0.171 -0.335 0 0 0 0 -1.465 0 -0.092 -0.12 -0.00600000000000003 -0.035 0 0 0 0 0.0900000000000001 0 0.001 0.174 0.177 -0.302 0 0 0 0 -0.57 0 -0.083 -0.033 0.002 0.996 0 0 0 0 0 -0.985 0 -0.01 0.876 -0.00600000000000003 0 0 0 0 -0.895 0 -0.00899999999999999 1.05 0.171 -0.335 0 0 0 0 -1.465 0 -0.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.668 0.06 1.425 1.25 0.06 0 4425 3774 <> <> 3776 1 1 -164 1 1 <> <>
165 41 13.386580 36.015012 23.236279 8 P I 21 0.06000 0.06000 "PRO " " HG3" 1 0 3 FFFFFF H3404 0 "" 1 "" <> 21.64 1.834 0.284 0.504 0 0 0 0 -1.51 0 -0.104 -0.0629999999999999 0.012 0.013 0 0 0 0 0.0640000000000001 0 0 0.991 0.272 0.498 0 0 0 0 -0.673 0 -0.092 0.00600000000000001 -0.00700000000000001 0.906 0 0 0 0 0 -0.901 0 -0.012 0.843 0.012 0 0 0 0 -0.837 0 -0.012 1.834 0.284 0.504 0 0 0 0 -1.51 0 -0.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.192 0.06 1.425 1.25 0.06 0 4426 3775 <> <> 3777 1 1 -165 1 1 <> <>
166 41 13.960476 36.689740 21.711753 8 P I 21 0.06000 0.06000 "PRO " " HG2" 1 0 3 FFFFFF H3405 0 "" 1 "" <> 21.64 1.828 0.225 0.412 0 0 0 0 -1.507 0 -0.136 -0.0750000000000001 0.013 0.035 0 0 0 0 0.09 0 0.00600000000000001 0.938 0.212 0.404 0 0 0 0 -0.62 0 -0.127 0.00800000000000001 -0.027 0.965 0 0 0 0 0 -0.977 0 -0.015 0.89 0.013 0 0 0 0 -0.887 0 -0.00900000000000001 1.828 0.225 0.412 0 0 0 0 -1.507 0 -0.136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.547 0.06 1.425 1.25 0.06 0 4427 3776 <> <> 3778 1 1 -166 1 1 <> <>
167 41 15.437425 34.852659 21.836393 8 P I 21 0.06000 0.06000 "PRO " " HD2" 1 0 3 FFFFFF H3406 0 "" 1 "" <> 20.62 1.086 0.186 -0.424 0 0 0 0 -1.65 0 -0.045 -0.069 0.011 0.001 0 0 0 0 0.0680000000000001 0 -0.008 0.161 0.175 -0.322 0 0 0 0 -0.671 0 0.013 -0.102 -0.103 0.994 0 0 0 0 0 -1.047 0 -0.05 0.925 0.011 0 0 0 0 -0.979 0 -0.058 1.086 0.186 -0.424 0 0 0 0 -1.65 0 -0.045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.627 0.06 1.425 1.25 0.06 0 4428 3777 <> <> 3779 1 1 -167 1 1 <> <>
168 41 14.260730 33.838405 22.674295 8 P I 21 0.06000 0.06000 "PRO " " HD3" 1 0 3 FFFFFF H3407 0 "" 1 "" <> 20.62 1.232 0.15 -0.357 0 0 0 0 -1.616 0 -0.123 -0.08 0.013 0.00800000000000001 0 0 0 0 0.0669999999999999 0 0.00800000000000001 0.421 0.137 -0.27 0 0 0 0 -0.743 0 -0.085 -0.087 -0.095 0.891 0 0 0 0 0 -0.94 0 -0.046 0.811 0.013 0 0 0 0 -0.873 0 -0.038 1.232 0.15 -0.357 0 0 0 0 -1.616 0 -0.123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.547 0.06 1.425 1.25 0.06 0 4429 3778 <> <> 3780 1 1 -168 1 1 <> <>
169 41 12.739746 37.090846 16.690268 9 P I 21 0.06000 0.06000 "PRO " " HA " 1 0 3 FFFFFF H3408 0 "" 1 "" <> 21.96 1.219 0.181 -0.473 0 0 0 0 -1.692 0 -0.182 -0.045 -0.00799999999999998 0.024 0 0 0 0 0.057 0 0.019 -0.158 0.189 -0.566 0 0 0 0 -0.462 0 -0.136 0.093 0.069 1.422 0 0 0 0 0 -1.287 0 -0.065 1.377 -0.00799999999999998 0 0 0 0 -1.23 0 -0.046 1.219 0.181 -0.473 0 0 0 0 -1.692 0 -0.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.706 0.06 1.425 1.25 0.06 0 4437 3779 <> <> 3781 1 1 -169 1 1 <> <>
170 41 10.732109 36.444026 15.738107 9 P I 21 0.06000 0.06000 "PRO " " HB3" 1 0 3 FFFFFF H3409 0 "" 1 "" <> 21.96 1.513 0.181 -0.284 0 0 0 0 -1.881 0 -0.098 -0.133 0.00700000000000001 -0.0619999999999999 0 0 0 0 0.012 0 0.05 -0.062 0.174 -0.686 0 0 0 0 -0.527 0 -0.27 0.402 0.464 1.708 0 0 0 0 0 -1.366 0 0.122 1.575 0.00700000000000001 0 0 0 0 -1.354 0 0.172 1.513 0.181 -0.284 0 0 0 0 -1.881 0 -0.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.369 0.06 1.425 1.25 0.06 0 4438 3780 <> <> 3782 1 1 -170 1 1 <> <>
171 41 10.225389 38.050992 16.196952 9 P I 21 0.06000 0.06000 "PRO " " HB2" 1 0 3 FFFFFF H3410 0 "" 1 "" <> 21.96 0.93 0.185 -0.715 0 0 0 0 -1.663 0 -0.168 -0.107 -0.002 -0.108 0 0 0 0 -0.035 0 0.035 -0.228 0.187 -0.614 0 0 0 0 -0.435 0 -0.138 -0.101 0.00700000000000001 1.265 0 0 0 0 0 -1.193 0 -0.065 1.158 -0.002 0 0 0 0 -1.228 0 -0.03 0.93 0.185 -0.715 0 0 0 0 -1.663 0 -0.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.448 0.06 1.425 1.25 0.06 0 4439 3781 <> <> 3783 1 1 -171 1 1 <> <>
172 41 8.761333 35.957283 17.064104 9 P I 21 0.06000 0.06000 "PRO " " HG3" 1 0 3 FFFFFF H3411 0 "" 1 "" <> 21.43 1.997 0.31 0.387 0 0 0 0 -1.673 0 -0.247 -0.031 0 -0.028 0 0 0 0 0.021 0 -0.017 0.778 0.31 0.436 0 0 0 0 -0.522 0 -0.131 -0.049 -0.021 1.25 0 0 0 0 0 -1.172 0 -0.099 1.219 0 0 0 0 0 -1.151 0 -0.116 1.997 0.31 0.387 0 0 0 0 -1.673 0 -0.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.707 0.06 1.425 1.25 0.06 0 4440 3782 <> <> 3784 1 1 -172 1 1 <> <>
173 41 9.168309 37.241668 18.197719 9 P I 21 0.06000 0.06000 "PRO " " HG2" 1 0 3 FFFFFF H3412 0 "" 1 "" <> 21.43 1.629 0.258 0.25 0 0 0 0 -1.465 0 -0.171 -0.001 -0.004 -0.02 0 0 0 0 0.017 0 -0.03 0.506 0.262 0.278 0 0 0 0 -0.376 0 -0.115 -0.028 -0.00800000000000001 1.124 0 0 0 0 0 -1.106 0 -0.026 1.123 -0.004 0 0 0 0 -1.089 0 -0.056 1.629 0.258 0.25 0 0 0 0 -1.465 0 -0.171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.773 0.06 1.425 1.25 0.06 0 4441 3783 <> <> 3785 1 1 -173 1 1 <> <>
174 41 10.084995 35.458692 19.412816 9 P I 21 0.06000 0.06000 "PRO " " HD2" 1 0 3 FFFFFF H3413 0 "" 1 "" <> 21.95 1.626 0.208 0.018 0 0 0 0 -1.75 0 -0.065 -0.0790000000000001 0 0.003 0 0 0 0 0.0599999999999999 0 0.023 0.56 0.208 -0.014 0 0 0 0 -0.722 0 -0.06 0.032 0.029 1.145 0 0 0 0 0 -1.088 0 -0.028 1.066 0 0 0 0 0 -1.028 0 -0.005 1.626 0.208 0.018 0 0 0 0 -1.75 0 -0.065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.855 0.06 1.425 1.25 0.06 0 4442 3784 <> <> 3786 1 1 -174 1 1 <> <>
175 41 10.491530 34.536650 17.957904 9 P I 21 0.06000 0.06000 "PRO " " HD3" 1 0 3 FFFFFF H3414 0 "" 1 "" <> 21.95 1.799 0.16 -0.242 0 0 0 0 -1.909 0 -0.294 -0.093 -0.00600000000000001 -0.024 0 0 0 0 0.0659999999999999 0 0.00899999999999998 0.54 0.166 -0.267 0 0 0 0 -0.761 0 -0.213 0.025 0.049 1.352 0 0 0 0 0 -1.214 0 -0.09 1.259 -0.00600000000000001 0 0 0 0 -1.148 0 -0.081 1.799 0.16 -0.242 0 0 0 0 -1.909 0 -0.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.441 0.06 1.425 1.25 0.06 0 4443 3785 <> <> 3787 1 1 -175 1 1 <> <>
176 43 13.448226 39.202156 16.782813 10 I I 21 0.30000 0.30000 "ILE " " H " 1 0 3 FFFFFF H3415 2 "" 1 "" <> 21.28 -5.308 0.126 -12.186 0 0 0 0 -6.98 0 -0.024 -0.562000000000001 0.025 -0.576000000000001 0 0 0 0 -0.0370000000000001 0 0 -10.292 0.101 -11.317 0 0 0 0 -1.103 0 -0.024 -0.869 -0.292999999999999 5.546 0 0 0 0 0 -5.84 0 0 4.984 0.025 0 0 0 0 -5.877 0 0 -5.308 0.126 -12.186 0 0 0 0 -6.98 0 -0.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.804 0.3 0.996 0.25 0.3 0 4452 3786 <> <> 3788 1 1 -176 1 1 <> <>
177 41 12.380855 41.088816 18.828379 10 I I 21 0.06000 0.06000 "ILE " " HA " 1 0 3 FFFFFF H3416 2 "" 1 "" <> 22.29 1.226 0.022 0.073 0 0 0 0 -1.415 0 0.24 0.00800000000000001 0 -0.003 0 0 0 0 -0.031 0 0.02 0.376 0.022 0.119 0 0 0 0 -0.51 0 0.231 -0.046 -0.043 0.842 0 0 0 0 0 -0.874 0 -0.011 0.85 0 0 0 0 0 -0.905 0 0.00899999999999998 1.226 0.022 0.073 0 0 0 0 -1.415 0 0.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.135 0.06 1.425 1.25 0.06 0 4453 3787 <> <> 3789 1 1 -177 1 1 <> <>
178 41 14.494175 41.418157 16.648473 10 I I 21 0.06000 0.06000 "ILE " " HB " 1 0 3 FFFFFF H3417 2 "" 1 "" <> 21.86 1.479 0.198 -0.045 0 0 0 0 -1.849 0 0.125 0.233 0.045 0.182 0 0 0 0 -0.0680000000000001 0 -0.028 0.432 0.153 -0.104 0 0 0 0 -0.891 0 0.202 0.059 -0.123 0.814 0 0 0 0 0 -0.89 0 -0.049 1.047 0.045 0 0 0 0 -0.958 0 -0.077 1.479 0.198 -0.045 0 0 0 0 -1.849 0 0.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.644 0.06 1.425 1.25 0.06 0 4454 3788 <> <> 3790 1 1 -178 1 1 <> <>
179 41 15.065300 39.902062 18.754819 10 I I 21 0.06000 0.06000 "ILE " "HG13" 1 0 3 FFFFFF H3418 2 "" 1 "" <> 23.86 1.678 0.152 0.296 0 0 0 0 -1.643 0 0.108 0.019 0.11 0.313 0 0 0 0 0.0199999999999999 0 0.164 0.735 0.042 0.041 0 0 0 0 -0.715 0 -0.021 0.255 -0.058 0.924 0 0 0 0 0 -0.948 0 -0.035 0.943 0.11 0 0 0 0 -0.928 0 0.129 1.678 0.152 0.296 0 0 0 0 -1.643 0 0.108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.125 0.06 1.425 1.25 0.06 0 4455 3789 <> <> 3791 1 1 -179 1 1 <> <>
180 41 15.198708 41.412067 19.590515 10 I I 21 0.06000 0.06000 "ILE " "HG12" 1 0 3 FFFFFF H3419 2 "" 1 "" <> 23.86 1.824 0.065 0.253 0 0 0 0 -1.546 0 -0.091 0.0680000000000001 0.051 0.141 0 0 0 0 -0.0409999999999999 0 0.063 0.972 0.014 0.169 0 0 0 0 -0.685 0 -0.132 0.084 -0.057 0.784 0 0 0 0 0 -0.82 0 -0.022 0.852 0.051 0 0 0 0 -0.861 0 0.041 1.824 0.065 0.253 0 0 0 0 -1.546 0 -0.091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.564 0.06 1.425 1.25 0.06 0 4456 3790 <> <> 3792 1 1 -180 1 1 <> <>
181 41 15.076274 43.574505 17.715225 10 I I 21 0.06000 0.06000 "ILE " "HG21" 1 0 3 FFFFFF H3420 2 "" 1 "" <> 23.09 1.271 0.009 -0.261 0 0 0 0 -1.353 0 -0.19 0.178 -0.006 -0.012 0 0 0 0 -0.116 0 -0.068 0.598 0.015 -0.026 0 0 0 0 -0.572 0 -0.067 -0.235 -0.223 0.495 0 0 0 0 0 -0.665 0 -0.055 0.673 -0.006 0 0 0 0 -0.781 0 -0.123 1.271 0.009 -0.261 0 0 0 0 -1.353 0 -0.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.974 0.06 1.425 1.25 0.06 0 4457 3791 <> <> 3793 1 1 -181 1 1 <> <>
182 41 13.408314 43.594108 17.196897 10 I I 21 0.06000 0.06000 "ILE " "HG22" 1 0 3 FFFFFF H3421 2 "" 1 "" <> 23.09 1.152 0.02 -0.29 0 0 0 0 -1.362 0 -0.1 0.23 -0.00199999999999999 0.133 0 0 0 0 -0.132 0 0.037 0.389 0.022 -0.231 0 0 0 0 -0.535 0 -0.107 -0.059 -0.192 0.533 0 0 0 0 0 -0.695 0 -0.03 0.763 -0.00199999999999999 0 0 0 0 -0.827 0 0.00699999999999999 1.152 0.02 -0.29 0 0 0 0 -1.362 0 -0.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.692 0.06 1.425 1.25 0.06 0 4458 3792 <> <> 3794 1 1 -182 1 1 <> <>
183 41 13.789772 43.359078 18.894473 10 I I 21 0.06000 0.06000 "ILE " "HG23" 1 0 3 FFFFFF H3422 2 "" 1 "" <> 23.09 1.354 0.003 -0.087 0 0 0 0 -1.253 0 -0.193 0.15 -0.001 0.052 0 0 0 0 -0.111 0 0.011 0.583 0.004 -0.046 0 0 0 0 -0.446 0 -0.186 -0.041 -0.093 0.621 0 0 0 0 0 -0.696 0 -0.018 0.771 -0.001 0 0 0 0 -0.807 0 -0.00700000000000001 1.354 0.003 -0.087 0 0 0 0 -1.253 0 -0.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.537 0.06 1.425 1.25 0.06 0 4459 3793 <> <> 3795 1 1 -183 1 1 <> <>
184 41 17.413286 40.830826 18.775624 10 I I 21 0.06000 0.06000 "ILE " "HD11" 1 0 3 FFFFFF H3423 2 "" 1 "" <> 23.96 1.629 0 -0.04 0 0 0 0 -1.464 0 -0.205 0.0559999999999999 0.002 0.019 0 0 0 0 -0.0389999999999999 0 0.001 0.793 -0.002 0.136 0 0 0 0 -0.571 0 -0.085 -0.176 -0.195 0.78 0 0 0 0 0 -0.854 0 -0.121 0.836 0.002 0 0 0 0 -0.893 0 -0.12 1.629 0 -0.04 0 0 0 0 -1.464 0 -0.205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.56 0.06 1.425 1.25 0.06 0 4460 3794 <> <> 3796 1 1 -184 1 1 <> <>
185 41 16.791084 40.403592 17.186868 10 I I 21 0.06000 0.06000 "ILE " "HD12" 1 0 3 FFFFFF H3424 2 "" 1 "" <> 23.96 1.888 0.001 -0.129 0 0 0 0 -1.709 0 -0.308 0.00600000000000001 -0.001 -0.125 0 0 0 0 -0.0559999999999999 0 -0.074 0.87 0.002 0.08 0 0 0 0 -0.672 0 -0.12 -0.209 -0.084 1.012 0 0 0 0 0 -0.981 0 -0.114 1.018 -0.001 0 0 0 0 -1.037 0 -0.188 1.888 0.001 -0.129 0 0 0 0 -1.709 0 -0.308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.908 0.06 1.425 1.25 0.06 0 4461 3795 <> <> 3797 1 1 -185 1 1 <> <>
186 41 16.882452 42.096366 17.671860 10 I I 21 0.06000 0.06000 "ILE " "HD13" 1 0 3 FFFFFF H3425 2 "" 1 "" <> 23.96 1.737 0.009 0.015 0 0 0 0 -1.558 0 -0.173 0.154 0.01 0.035 0 0 0 0 -0.146 0 0.018 0.827 -0.001 0.177 0 0 0 0 -0.576 0 -0.074 -0.162 -0.197 0.756 0 0 0 0 0 -0.836 0 -0.117 0.91 0.01 0 0 0 0 -0.982 0 -0.099 1.737 0.009 0.015 0 0 0 0 -1.558 0 -0.173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.954 0.06 1.425 1.25 0.06 0 4462 3796 <> <> 3798 1 1 -186 1 1 <> <>
187 43 10.577297 42.243833 18.117255 11 C I 21 0.30000 0.30000 "CYS " " H " 1 0 3 FFFFFF H3426 2 "" 1 "" <> 23.35 -4.507 0.04 -8.726 0 0 0 0 -4.252 0 -0.008 0.815999999999999 0.016 0.101000000000001 0 0 0 0 -0.732 0 0.001 -9.215 0.024 -8.541 0 0 0 0 0.659 0 -0.009 -0.185 -0.286000000000001 3.892 0 0 0 0 0 -4.179 0 0 4.708 0.016 0 0 0 0 -4.911 0 0.001 -4.507 0.04 -8.726 0 0 0 0 -4.252 0 -0.008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.592 0.3 0.996 0.25 0.3 0 4469 3797 <> <> 3799 1 1 -187 1 1 "CYX " <>
188 41 9.981271 42.345992 15.196288 11 C I 21 0.06000 0.06000 "CYS " " HA " 1 0 3 FFFFFF H3427 2 "" 1 "" <> 24.97 0.566 0.075 -0.042 0 0 0 0 -1.528 0 0.846 0.129 -0.022 -0.044 0 0 0 0 -0.168 0 0.018 -0.345 0.097 0.097 0 0 0 0 -0.499 0 0.844 -0.139 -0.095 0.782 0 0 0 0 0 -0.861 0 -0.016 0.911 -0.022 0 0 0 0 -1.029 0 0.002 0.566 0.075 -0.042 0 0 0 0 -1.528 0 0.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.81 0.06 1.425 1.25 0.06 0 4470 3798 <> <> 3800 1 1 -188 1 1 "CYX " <>
189 41 7.568043 42.399530 15.935455 11 C I 21 0.08000 0.08000 "CYS " " HB3" 1 0 3 FFFFFF H3428 2 "" 1 "" <> 24.7 0.858 0.08 -0.837 0 0 0 0 -1.67 0 -0.105 0.253 0.043 0.078 0 0 0 0 -0.245 0 0.028 -0.51 0.037 -0.898 0 0 0 0 -0.301 0 -0.124 0.0610000000000001 -0.0169999999999999 1.115 0 0 0 0 0 -1.124 0 -0.00899999999999999 1.368 0.043 0 0 0 0 -1.369 0 0.019 0.858 0.08 -0.837 0 0 0 0 -1.67 0 -0.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.824 0.08 1.425 1.25 0.08 0 4471 3799 <> <> 3801 1 1 -189 1 1 "CYX " <>
190 41 8.093139 41.998773 17.546398 11 C I 21 0.08000 0.08000 "CYS " " HB2" 1 0 3 FFFFFF H3429 2 "" 1 "" <> 24.7 1.111 0.083 -0.564 0 0 0 0 -1.672 0 -0.086 0.164 0.055 0.0429999999999999 0 0 0 0 -0.187 0 0.011 -0.161 0.028 -0.604 0 0 0 0 -0.38 0 -0.091 0.0399999999999999 -0.003 1.108 0 0 0 0 0 -1.105 0 -0.00600000000000001 1.272 0.055 0 0 0 0 -1.292 0 0.00499999999999999 1.111 0.083 -0.564 0 0 0 0 -1.672 0 -0.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.541 0.08 1.425 1.25 0.08 0 4472 3800 <> <> 3802 1 1 -190 1 1 "CYX " <>
191 43 9.162752 44.183333 14.380196 12 F I 21 0.30000 0.30000 "PHE " " H " 1 0 3 FFFFFF H3430 0 "" 1 "" <> 27.04 -6.534 0.071 -11.733 0 0 -0.045 0 -5.201 0 -0.024 1.698 -0.011 0.998000000000001 0 0 0 0 -0.694 0 0.005 -11.645 0.082 -12.169 0 0 -0.045 0 -0.532 0 -0.029 0.436 -0.562000000000001 3.413 0 0 0 0 0 -3.975 0 0 5.111 -0.011 0 0 0 0 -4.669 0 0.005 -6.534 0.071 -11.733 0 0 -0.045 0 -5.201 0 -0.024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.011 0.3 0.996 0.25 0.3 0 4484 3801 <> <> 3803 1 1 -191 1 1 <> <>
192 41 9.800879 46.629855 15.943097 12 F I 21 0.06000 0.06000 "PHE " " HA " 1 0 3 FFFFFF H3431 0 "" 1 "" <> 29.01 0.159 0.08 -0.309 0 0 -0.045 0 -1.347 0 0.844 0.163 0.035 0.152 0 0 0 0 -0.148 0 0.1 -0.541 0.045 -0.4 0 0 -0.045 0 -0.613 0 0.755 0.091 -0.061 0.537 0 0 0 0 0 -0.586 0 -0.011 0.7 0.035 0 0 0 0 -0.734 0 0.089 0.159 0.08 -0.309 0 0 -0.045 0 -1.347 0 0.844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.524 0.06 1.425 1.25 0.06 0 4485 3802 <> <> 3804 1 1 -192 1 1 <> <>
193 41 10.471245 47.515770 13.732674 12 F I 21 0.06000 0.06000 "PHE " " HB3" 1 0 3 FFFFFF H3432 0 "" 1 "" <> 28.73 1.211 0.43 -0.213 0 0 -0.045 0 -1.518 0 -0.291 0.089 -0.082 -0.083 0 0 0 0 -0.107 0 0.015 0.69 0.512 -0.019 0 0 -0.045 0 -0.895 0 -0.279 -0.194 -0.111 0.432 0 0 0 0 0 -0.516 0 -0.027 0.521 -0.082 0 0 0 0 -0.623 0 -0.012 1.211 0.43 -0.213 0 0 -0.045 0 -1.518 0 -0.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.486 0.06 1.425 1.25 0.06 0 4486 3803 <> <> 3805 1 1 -193 1 1 <> <>
194 41 9.980763 46.032325 12.954760 12 F I 21 0.06000 0.06000 "PHE " " HB2" 1 0 3 FFFFFF H3433 0 "" 1 "" <> 28.73 1.194 0.405 -0.007 0 0 -0.045 0 -1.524 0 -0.037 0.174 -0.056 -0.019 0 0 0 0 -0.119 0 -0.019 0.513 0.461 0.139 0 0 -0.045 0 -0.796 0 0.006 -0.146 -0.127 0.507 0 0 0 0 0 -0.609 0 -0.024 0.681 -0.056 0 0 0 0 -0.728 0 -0.043 1.194 0.405 -0.007 0 0 -0.045 0 -1.524 0 -0.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.117 0.06 1.425 1.25 0.06 0 4487 3804 <> <> 3806 1 1 -194 1 1 <> <>
195 41 12.493247 47.521705 15.303065 12 F I 21 0.11500 0.11500 "PHE " " HD1" 1 0 3 FFFFFF H3434 0 "" 1 "" <> 30.37 4.043 0.036 0.663 0 0 -0.045 0 -3.097 0 -0.274 0.286 0.02 0.0379999999999998 0 0 0 0 -0.28 0 0.011 3.384 0.016 1.007 0 0 -0.045 0 -2.156 0 -0.192 -0.344 -0.382 0.373 0 0 0 0 0 -0.661 0 -0.093 0.659 0.02 0 0 0 0 -0.941 0 -0.082 4.043 0.036 0.663 0 0 -0.045 0 -3.097 0 -0.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.742 0.115 1.381 1.21 0.115 0 4488 3805 <> <> 3807 1 1 -195 1 1 <> <>
196 41 11.354353 44.006740 13.072233 12 F I 21 0.11500 0.11500 "PHE " " HD2" 1 0 3 FFFFFF H3435 0 "" 1 "" <> 30.27 4.606 0.041 0.826 0 0 -0.045 0 -3.545 0 -0.232 0.028 0.021 0.15 0 0 0 0 -0.0260000000000002 0 0.125 3.617 0.02 0.921 0 0 -0.045 0 -2.359 0 -0.311 -0.095 -0.245 0.961 0 0 0 0 0 -1.16 0 -0.046 0.989 0.021 0 0 0 0 -1.186 0 0.079 4.606 0.041 0.826 0 0 -0.045 0 -3.545 0 -0.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.542 0.115 1.381 1.21 0.115 0 4489 3806 <> <> 3808 1 1 -196 1 1 <> <>
197 41 14.646556 46.446612 15.824934 12 F I 21 0.11500 0.11500 "PHE " " HE1" 1 0 3 FFFFFF H3436 0 "" 1 "" <> 31.35 2.551 0.005 -0.672 0 0 -0.045 0 -2.949 0 -0.234 0.246 0.004 0.057 0 0 0 0 -0.198 0 0.004 2.717 0.001 0.392 0 0 -0.045 0 -2.152 0 -0.128 -1.064 -1.121 -0.412 0 0 0 0 0 -0.599 0 -0.11 -0.166 0.004 0 0 0 0 -0.797 0 -0.106 2.551 0.005 -0.672 0 0 -0.045 0 -2.949 0 -0.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.271 0.115 1.381 1.21 0.115 0 4490 3807 <> <> 3809 1 1 -197 1 1 <> <>
198 41 13.462435 42.965366 13.643889 12 F I 21 0.11500 0.11500 "PHE " " HE2" 1 0 3 FFFFFF H3437 0 "" 1 "" <> 30.59 4.151 0.017 0.14 0 0 -0.045 0 -3.761 0 -0.223 -0.173 0.016 0.074 0 0 0 0 0.133 0 0.097 3.3 0.001 0.273 0 0 -0.045 0 -2.632 0 -0.351 -0.133 -0.207 1.024 0 0 0 0 0 -1.262 0 0.031 0.851 0.016 0 0 0 0 -1.129 0 0.128 4.151 0.017 0.14 0 0 -0.045 0 -3.761 0 -0.223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.329 0.115 1.381 1.21 0.115 0 4491 3808 <> <> 3810 1 1 -198 1 1 <> <>
199 41 15.156535 44.200311 14.981312 12 F I 21 0.11500 0.11500 "PHE " " HZ " 1 0 3 FFFFFF H3438 0 "" 1 "" <> 31.45 3.325 0.003 -0.65 0 0 -0.045 0 -3.457 0 -0.477 0.112 0.002 0.06 0 0 0 0 -0.0289999999999999 0 -0.026 2.932 0.001 0.284 0 0 -0.045 0 -2.385 0 -0.218 -0.934 -0.994 0.281 0 0 0 0 0 -1.043 0 -0.233 0.393 0.002 0 0 0 0 -1.072 0 -0.259 3.325 0.003 -0.65 0 0 -0.045 0 -3.457 0 -0.477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.018 0.115 1.381 1.21 0.115 0 4492 3809 <> <> 3811 1 1 -199 1 1 <> <>
200 41 5.459659 47.643519 15.617183 13 P I 21 0.06000 0.06000 "PRO " " HA " 1 0 3 FFFFFF H3439 0 "" 1 "" <> 35.53 0.681 0.146 -0.051 0 0 0 0 -0.835 0 -0.043 0.131 -0.00699999999999998 0.006 0 0 0 0 -0.113 0 -0.005 -0.14 0.153 -0.061 0 0 0 0 -0.039 0 -0.035 0.01 0.004 0.69 0 0 0 0 0 -0.683 0 -0.003 0.821 -0.00699999999999998 0 0 0 0 -0.796 0 -0.008 0.681 0.146 -0.051 0 0 0 0 -0.835 0 -0.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.512 0.06 1.425 1.25 0.06 0 4500 3810 <> <> 3812 1 1 -200 1 1 <> <>
201 41 5.177349 49.995760 16.065598 13 P I 21 0.06000 0.06000 "PRO " " HB3" 1 0 3 FFFFFF H3440 0 "" 1 "" <> 35.37 0.686 0.149 -0.376 0 0 0 0 -1.115 0 -0.097 0.04 -0.00700000000000001 -0.012 0 0 0 0 -0.048 0 0.002 -0.005 0.156 -0.375 0 0 0 0 -0.429 0 -0.097 -0.001 0.011 0.651 0 0 0 0 0 -0.638 0 -0.002 0.691 -0.00700000000000001 0 0 0 0 -0.686 0 0 0.686 0.149 -0.376 0 0 0 0 -1.115 0 -0.097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.186 0.06 1.425 1.25 0.06 0 4501 3811 <> <> 3813 1 1 -201 1 1 <> <>
202 41 6.490369 50.436099 14.979394 13 P I 21 0.06000 0.06000 "PRO " " HB2" 1 0 3 FFFFFF H3441 0 "" 1 "" <> 35.37 0.888 0.135 -0.151 0 0 0 0 -1.241 0 0.067 0.049 -0.011 -0.021 0 0 0 0 -0.0459999999999999 0 -0.015 0.192 0.146 -0.139 0 0 0 0 -0.561 0 0.085 -0.012 0.00900000000000001 0.647 0 0 0 0 0 -0.634 0 -0.003 0.696 -0.011 0 0 0 0 -0.68 0 -0.018 0.888 0.135 -0.151 0 0 0 0 -1.241 0 0.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.396 0.06 1.425 1.25 0.06 0 4502 3812 <> <> 3814 1 1 -202 1 1 <> <>
203 41 6.711122 49.081398 17.672596 13 P I 21 0.06000 0.06000 "PRO " " HG3" 1 0 3 FFFFFF H3442 0 "" 1 "" <> 35.44 1.787 0.223 0.622 0 0 0 0 -1.348 0 -0.042 0.054 0.012 0.016 0 0 0 0 -0.0539999999999999 0 0.002 1.099 0.211 0.594 0 0 0 0 -0.674 0 -0.042 0.028 0.012 0.634 0 0 0 0 0 -0.62 0 -0.002 0.688 0.012 0 0 0 0 -0.674 0 0 1.787 0.223 0.622 0 0 0 0 -1.348 0 -0.042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.217 0.06 1.425 1.25 0.06 0 4503 3813 <> <> 3815 1 1 -203 1 1 <> <>
204 41 7.589980 50.511783 17.136010 13 P I 21 0.06000 0.06000 "PRO " " HG2" 1 0 3 FFFFFF H3443 0 "" 1 "" <> 35.44 1.782 0.275 0.559 0 0 0 0 -1.417 0 -0.081 0.0339999999999998 0.012 0.013 0 0 0 0 -0.033 0 0.001 1.132 0.263 0.536 0 0 0 0 -0.78 0 -0.079 0.023 0.01 0.616 0 0 0 0 0 -0.604 0 -0.003 0.65 0.012 0 0 0 0 -0.637 0 -0.002 1.782 0.275 0.559 0 0 0 0 -1.417 0 -0.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.115 0.06 1.425 1.25 0.06 0 4504 3814 <> <> 3816 1 1 -204 1 1 <> <>
205 41 8.995709 49.177380 15.688468 13 P I 21 0.06000 0.06000 "PRO " " HD2" 1 0 3 FFFFFF H3444 0 "" 1 "" <> 34.39 1.7 0.14 -0.01 0 0 0 0 -1.659 0 -0.191 0.0309999999999999 0.014 -0.001 0 0 0 0 -0.0629999999999999 0 0.017 1.096 0.126 -0.016 0 0 0 0 -1.038 0 -0.2 0.006 0.007 0.573 0 0 0 0 0 -0.558 0 -0.00800000000000001 0.604 0.014 0 0 0 0 -0.621 0 0.00900000000000001 1.7 0.14 -0.01 0 0 0 0 -1.659 0 -0.191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.517 0.06 1.425 1.25 0.06 0 4505 3815 <> <> 3817 1 1 -205 1 1 <> <>
206 41 8.692282 48.056862 17.027623 13 P I 21 0.06000 0.06000 "PRO " " HD3" 1 0 3 FFFFFF H3445 0 "" 1 "" <> 34.39 1.459 0.213 0.369 0 0 0 0 -1.524 0 0.22 0.022 0 -0.051 0 0 0 0 -0.0570000000000001 0 -0.018 0.851 0.213 0.414 0 0 0 0 -0.892 0 0.243 -0.045 0.00600000000000001 0.586 0 0 0 0 0 -0.575 0 -0.005 0.608 0 0 0 0 0 -0.632 0 -0.023 1.459 0.213 0.369 0 0 0 0 -1.524 0 0.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.515 0.06 1.425 1.25 0.06 0 4506 3816 <> <> 3818 1 1 -206 1 1 <> <>
207 43 7.445442 48.548376 12.826405 14 D I 21 0.30000 0.30000 "ASP " " H " 1 0 3 FFFFFF H3446 0 "" 1 "" <> 37.28 -0.313 0.054 -3.996 0 0 0 0 -3.72 0 -0.017 0.122 0.013 -0.208 0 0 0 0 -0.342 0 -0.001 -3.833 0.041 -3.583 0 0 0 0 0.225 0 -0.016 -0.413 -0.205 3.398 0 0 0 0 0 -3.603 0 0 3.52 0.013 0 0 0 0 -3.945 0 -0.001 -0.313 0.054 -3.996 0 0 0 0 -3.72 0 -0.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.522 0.3 0.996 0.25 0.3 0 4515 3817 <> <> 3819 1 1 -207 1 1 <> <>
208 41 5.252435 49.140867 11.055263 14 D I 21 0.06000 0.06000 "ASP " " HA " 1 0 3 FFFFFF H3447 0 "" 1 "" <> 38.26 0.228 0.532 -0.162 0 0 0 0 -1.01 0 0.088 0.0459999999999999 0.01 0 0 0 0 0 -0.044 0 -0.012 -0.581 0.522 -0.152 0 0 0 0 -0.203 0 0.11 -0.01 -0.01 0.763 0 0 0 0 0 -0.763 0 -0.01 0.809 0.01 0 0 0 0 -0.807 0 -0.022 0.228 0.532 -0.162 0 0 0 0 -1.01 0 0.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.576 0.06 1.425 1.25 0.06 0 4516 3818 <> <> 3820 1 1 -208 1 1 <> <>
209 41 7.150277 50.275290 10.396961 14 D I 21 0.06000 0.06000 "ASP " " HB3" 1 0 3 FFFFFF H3448 0 "" 1 "" <> 39.76 0.832 0.28 0.483 0 0 0 0 -0.647 0 0.018 -0.011 0.002 -0.011 0 0 0 0 0.004 0 -0.00600000000000001 0.043 0.278 0.575 0 0 0 0 0.202 0 0.051 -0.0920000000000001 -0.0810000000000001 0.8 0 0 0 0 0 -0.853 0 -0.027 0.789 0.002 0 0 0 0 -0.849 0 -0.033 0.832 0.28 0.483 0 0 0 0 -0.647 0 0.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.404 0.06 1.425 1.25 0.06 0 4517 3819 <> <> 3821 1 1 -209 1 1 <> <>
210 41 7.088412 48.971283 9.259140 14 D I 21 0.06000 0.06000 "ASP " " HB2" 1 0 3 FFFFFF H3449 0 "" 1 "" <> 39.76 0.611 0.407 0.373 0 0 0 0 -0.721 0 0.076 -0.00800000000000001 0.004 0.026 0 0 0 0 -0.004 0 0.034 -0.394 0.403 0.392 0 0 0 0 0.271 0 0.112 -0.019 -0.045 1.013 0 0 0 0 0 -0.988 0 -0.07 1.005 0.004 0 0 0 0 -0.992 0 -0.036 0.611 0.407 0.373 0 0 0 0 -0.721 0 0.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.887 0.06 1.425 1.25 0.06 0 4518 3820 <> <> 3822 1 1 -210 1 1 <> <>
:::
}
m_bond[215] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
:::
1 1 2 1 3 3
2 1 100 1 3 3
3 1 106 1 3 3
4 2 3 1 3 3
5 2 107 1 3 3
6 2 108 1 3 3
7 3 4 2 3 3
8 3 5 1 3 3
9 5 6 1 3 3
10 5 109 1 3 3
11 6 7 1 3 3
12 6 9 1 3 3
13 6 110 1 3 3
14 7 8 2 3 3
15 7 16 1 3 3
16 9 10 1 3 3
17 9 111 1 3 3
18 9 112 1 3 3
19 10 11 1 3 3
20 10 113 1 3 3
21 10 114 1 3 3
22 11 12 1 3 3
23 11 115 1 3 3
24 11 116 1 3 3
25 12 13 1 3 3
26 12 117 1 3 3
27 13 14 1 3 3
28 13 15 2 3 3
29 14 118 1 3 3
30 14 119 1 3 3
31 15 120 1 3 3
32 15 121 1 3 3
33 16 17 1 3 3
34 16 122 1 3 3
35 17 18 1 3 3
36 17 20 1 3 3
37 17 123 1 3 3
38 18 19 2 3 3
39 18 22 1 3 3
40 20 21 1 3 3
41 20 124 1 3 3
42 20 125 1 3 3
43 21 79 1 3 3
44 22 23 1 3 3
45 22 126 1 3 3
46 23 24 1 3 3
47 23 26 1 3 3
48 23 127 1 3 3
49 24 25 2 3 3
50 24 29 1 3 3
51 26 27 1 3 3
52 26 28 1 3 3
53 26 128 1 3 3
54 27 129 1 3 3
55 28 130 1 3 3
56 28 131 1 3 3
57 28 132 1 3 3
58 29 30 1 3 3
59 29 133 1 3 3
60 30 31 1 3 3
61 30 33 1 3 3
62 30 134 1 3 3
63 31 32 2 3 3
64 31 38 1 3 3
65 33 34 1 3 3
66 33 135 1 3 3
67 33 136 1 3 3
68 34 35 1 3 3
69 34 137 1 3 3
70 34 138 1 3 3
71 35 36 1 3 3
72 35 139 1 3 3
73 35 140 1 3 3
74 36 37 1 3 3
75 36 141 1 3 3
76 36 142 1 3 3
77 37 143 1 3 3
78 37 144 1 3 3
79 37 145 1 3 3
80 38 39 1 3 3
81 38 146 1 3 3
82 39 40 1 3 3
83 39 42 1 3 3
84 39 147 1 3 3
85 40 41 2 3 3
86 40 44 1 3 3
87 42 43 1 3 3
88 42 148 1 3 3
89 42 149 1 3 3
90 43 150 1 3 3
91 44 45 1 3 3
92 44 151 1 3 3
93 45 46 1 3 3
94 45 48 1 3 3
95 45 152 1 3 3
96 46 47 2 3 3
97 46 52 1 3 3
98 48 49 1 3 3
99 48 50 1 3 3
100 48 153 1 3 3
101 49 51 1 3 3
102 49 154 1 3 3
103 49 155 1 3 3
104 50 156 1 3 3
105 50 157 1 3 3
106 50 158 1 3 3
107 51 159 1 3 3
108 51 160 1 3 3
109 51 161 1 3 3
110 52 53 1 3 3
111 52 58 1 3 3
112 53 54 1 3 3
113 53 56 1 3 3
114 53 162 1 3 3
115 54 55 2 3 3
116 54 59 1 3 3
117 56 57 1 3 3
118 56 163 1 3 3
119 56 164 1 3 3
120 57 58 1 3 3
121 57 165 1 3 3
122 57 166 1 3 3
123 58 167 1 3 3
124 58 168 1 3 3
125 59 60 1 3 3
126 59 65 1 3 3
127 60 61 1 3 3
128 60 63 1 3 3
129 60 169 1 3 3
130 61 62 2 3 3
131 61 66 1 3 3
132 63 64 1 3 3
133 63 170 1 3 3
134 63 171 1 3 3
135 64 65 1 3 3
136 64 172 1 3 3
137 64 173 1 3 3
138 65 174 1 3 3
139 65 175 1 3 3
140 66 67 1 3 3
141 66 176 1 3 3
142 67 68 1 3 3
143 67 70 1 3 3
144 67 177 1 3 3
145 68 69 2 3 3
146 68 74 1 3 3
147 70 71 1 3 3
148 70 72 1 3 3
149 70 178 1 3 3
150 71 73 1 3 3
151 71 179 1 3 3
152 71 180 1 3 3
153 72 181 1 3 3
154 72 182 1 3 3
155 72 183 1 3 3
156 73 184 1 3 3
157 73 185 1 3 3
158 73 186 1 3 3
159 74 75 1 3 3
160 74 187 1 3 3
161 75 76 1 3 3
162 75 78 1 3 3
163 75 188 1 3 3
164 76 77 2 3 3
165 76 80 1 3 3
166 78 79 1 3 3
167 78 189 1 3 3
168 78 190 1 3 3
169 80 81 1 3 3
170 80 191 1 3 3
171 81 82 1 3 3
172 81 84 1 3 3
173 81 192 1 3 3
174 82 83 2 3 3
175 82 91 1 3 3
176 84 85 1 3 3
177 84 193 1 3 3
178 84 194 1 3 3
179 85 86 2 3 3
180 85 87 1 3 3
181 86 88 1 3 3
182 86 195 1 3 3
183 87 89 2 3 3
184 87 196 1 3 3
185 88 90 2 3 3
186 88 197 1 3 3
187 89 90 1 3 3
188 89 198 1 3 3
189 90 199 1 3 3
190 91 92 1 3 3
191 91 97 1 3 3
192 92 93 1 3 3
193 92 95 1 3 3
194 92 200 1 3 3
195 93 94 2 3 3
196 93 98 1 3 3
197 95 96 1 3 3
198 95 201 1 3 3
199 95 202 1 3 3
200 96 97 1 3 3
201 96 203 1 3 3
202 96 204 1 3 3
203 97 205 1 3 3
204 97 206 1 3 3
205 98 99 1 3 3
206 98 207 1 3 3
207 99 100 1 3 3
208 99 102 1 3 3
209 99 208 1 3 3
210 100 101 2 3 3
211 102 103 1 3 3
212 102 209 1 3 3
213 102 210 1 3 3
214 103 104 2 3 3
215 103 105 1 3 3
:::
}
}
f_m_ct {
s_m_title
i_m_stars
s_m_entry_id
s_m_entry_name
b_ppw_created_disulfur
b_ppw_prepared
i_m_Source_File_Index
i_pdb_PDB_CRYST1_z
i_psp_model_num
i_psp_number_heavy_atoms
r_i_Bend_Energy-S-OPLS
r_i_Dihedral_Energy-S-OPLS
r_i_El-14_Energy-S-OPLS
r_i_Electrostatic_Energy-S-OPLS
r_i_LJ-14_Energy-S-OPLS
r_i_Max_Derivative-S-OPLS
r_i_Potential_Energy-S-OPLS
r_i_RMS_Derivative-S-OPLS
r_i_Stretch_Energy-S-OPLS
r_i_Van_der_Waals_Energy-S-OPLS
r_i_target_temperature
r_pdb_PDB_CRYST1_a
r_pdb_PDB_CRYST1_alpha
r_pdb_PDB_CRYST1_b
r_pdb_PDB_CRYST1_beta
r_pdb_PDB_CRYST1_c
r_pdb_PDB_CRYST1_gamma
r_pdb_PDB_EXPDTA_PH
r_pdb_PDB_EXPDTA_TEMPERATURE
r_pdb_PDB_R
r_pdb_PDB_RESOLUTION
r_pdb_PDB_Rfree
r_ppw_preprocess_pH
r_psp_Complex_Coulomb
r_psp_Complex_Covalent
r_psp_Complex_Energy
r_psp_Complex_Hbond
r_psp_Complex_Lipo
r_psp_Complex_Packing
r_psp_Complex_SelfCont
r_psp_Complex_Solv_GB
r_psp_Complex_vdW
r_psp_Lig_Strain_Coulomb
r_psp_Lig_Strain_Covalent
r_psp_Lig_Strain_Energy
r_psp_Lig_Strain_Hbond
r_psp_Lig_Strain_Lipo
r_psp_Lig_Strain_Packing
r_psp_Lig_Strain_SelfCont
r_psp_Lig_Strain_Solv_GB
r_psp_Lig_Strain_vdW
r_psp_Ligand_Coulomb
r_psp_Ligand_Covalent
r_psp_Ligand_Energy
r_psp_Ligand_Hbond
r_psp_Ligand_Lipo
r_psp_Ligand_Packing
r_psp_Ligand_SelfCont
r_psp_Ligand_Solv_GB
r_psp_Ligand_vdW
r_psp_MMGBSA_dG_Bind
r_psp_MMGBSA_dG_Bind(NS)
r_psp_MMGBSA_dG_Bind(NS)_Coulomb
r_psp_MMGBSA_dG_Bind(NS)_Covalent
r_psp_MMGBSA_dG_Bind(NS)_Hbond
r_psp_MMGBSA_dG_Bind(NS)_Lipo
r_psp_MMGBSA_dG_Bind(NS)_Packing
r_psp_MMGBSA_dG_Bind(NS)_SelfCont
r_psp_MMGBSA_dG_Bind(NS)_Solv_GB
r_psp_MMGBSA_dG_Bind(NS)_vdW
r_psp_MMGBSA_dG_Bind_Coulomb
r_psp_MMGBSA_dG_Bind_Covalent
r_psp_MMGBSA_dG_Bind_Hbond
r_psp_MMGBSA_dG_Bind_Lipo
r_psp_MMGBSA_dG_Bind_Packing
r_psp_MMGBSA_dG_Bind_SelfCont
r_psp_MMGBSA_dG_Bind_Solv_GB
r_psp_MMGBSA_dG_Bind_vdW
r_psp_Prime_Angle_Covalent
r_psp_Prime_Angle_SGB
r_psp_Prime_Bond_Covalent
r_psp_Prime_Bond_SGB
r_psp_Prime_Coulomb
r_psp_Prime_Covalent
r_psp_Prime_Energy
r_psp_Prime_Hbond
r_psp_Prime_Lipo
r_psp_Prime_MMGBSA_ligand_efficiency
r_psp_Prime_MMGBSA_ligand_efficiency_ln
r_psp_Prime_MMGBSA_ligand_efficiency_sa
r_psp_Prime_NB14_Elec
r_psp_Prime_NB14_LJ
r_psp_Prime_NB14_Lipo
r_psp_Prime_NB14_SGB
r_psp_Prime_NBLong_Elec
r_psp_Prime_NBLong_LJ
r_psp_Prime_NBLong_Lipo
r_psp_Prime_NBLong_SGB
r_psp_Prime_NBShort_Elec
r_psp_Prime_NBShort_LJ
r_psp_Prime_NBShort_Lipo
r_psp_Prime_NBShort_SGB
r_psp_Prime_Packing
r_psp_Prime_SelfCont
r_psp_Prime_Self_SGB
r_psp_Prime_Solv_GB
r_psp_Prime_Torsion_Covalent
r_psp_Prime_vdW
r_psp_Rec_Strain_Coulomb
r_psp_Rec_Strain_Covalent
r_psp_Rec_Strain_Energy
r_psp_Rec_Strain_Hbond
r_psp_Rec_Strain_Lipo
r_psp_Rec_Strain_Packing