-
Notifications
You must be signed in to change notification settings - Fork 47
/
Copy pathcomponents.cif
651 lines (642 loc) · 40.7 KB
/
components.cif
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
# only a couple of entries from CCD - for doctest testing
data_000
#
_chem_comp.id 000
_chem_comp.name "methyl hydrogen carbonate"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C2 H4 O3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2010-04-27
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 76.051
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 000
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 3LIN
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]
data_001
_chem_comp.id 001
_chem_comp.formula "C35 H42 F2 N2 O6"
_chem_comp.formula_weight 624.715
# [cut]
data_002
_chem_comp.id 002
_chem_comp.formula "C23 H35 N3 O6"
_chem_comp.formula_weight 449.541
# [cut]
data_AL
_chem_comp.id AL
_chem_comp.name "ALUMINUM ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Al
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 3
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 26.982
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code AL
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp_atom.comp_id AL
_chem_comp_atom.atom_id AL
_chem_comp_atom.alt_atom_id AL
_chem_comp_atom.type_symbol AL
_chem_comp_atom.charge 3
_chem_comp_atom.pdbx_align 0
_chem_comp_atom.pdbx_aromatic_flag N
_chem_comp_atom.pdbx_leaving_atom_flag N
_chem_comp_atom.pdbx_stereo_config N
_chem_comp_atom.model_Cartn_x 0.000
_chem_comp_atom.model_Cartn_y 0.000
_chem_comp_atom.model_Cartn_z 0.000
_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
_chem_comp_atom.pdbx_component_atom_id AL
_chem_comp_atom.pdbx_component_comp_id AL
_chem_comp_atom.pdbx_ordinal 1
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
AL SMILES ACDLabs 10.04 "[Al+3]"
AL SMILES_CANONICAL CACTVS 3.341 "[Al+3]"
AL SMILES CACTVS 3.341 "[Al+3]"
AL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Al+3]"
AL SMILES "OpenEye OEToolkits" 1.5.0 "[Al+3]"
AL InChI InChI 1.03 InChI=1S/Al/q+3
AL InChIKey InChI 1.03 REDXJYDRNCIFBQ-UHFFFAOYSA-N
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
AL "SYSTEMATIC NAME" ACDLabs 10.04 aluminum
AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "aluminum(+3) cation"
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AL "Create component" 1999-07-08 RCSB
AL "Modify descriptor" 2011-06-04 RCSB
data_MSE
#
_chem_comp.id MSE
_chem_comp.name SELENOMETHIONINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C5 H11 N O2 Se"
_chem_comp.mon_nstd_parent_comp_id MET
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 196.106
_chem_comp.one_letter_code M
_chem_comp.three_letter_code MSE
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
MSE N N N 0 1 N N N 11.285 -7.474 19.929 1.869 0.121 -1.981 N MSE 1
MSE CA CA C 0 1 N N S 10.307 -8.472 19.503 0.520 -0.459 -1.960 CA MSE 2
MSE C C C 0 1 N N N 8.897 -8.150 19.998 -0.232 -0.028 -3.192 C MSE 3
MSE O O O 0 1 N N N 8.742 -7.166 20.755 0.011 1.037 -3.706 O MSE 4
MSE OXT OXT O 0 1 N Y N 7.964 -8.893 19.623 -1.173 -0.828 -3.717 OXT MSE 5
MSE CB CB C 0 1 N N N 10.721 -9.857 20.004 -0.222 0.023 -0.713 CB MSE 6
MSE CG CG C 0 1 N N N 12.078 -10.319 19.497 0.541 -0.414 0.538 CG MSE 7
MSE SE SE SE 0 0 N N N 12.537 -11.948 20.120 -0.410 0.204 2.135 SE MSE 8
MSE CE CE C 0 1 N N N 13.416 -11.501 21.616 0.876 -0.552 3.405 CE MSE 9
MSE H 1HN H 0 1 N N N 12.225 -7.688 19.598 1.753 1.123 -1.999 H MSE 10
MSE HN2 2HN H 0 1 N Y N 11.269 -7.351 20.941 2.297 -0.105 -1.096 HN2 MSE 11
MSE HA HA H 0 1 N N N 10.286 -8.458 18.388 0.593 -1.547 -1.940 HA MSE 12
MSE HXT HXT H 0 1 N Y N 7.087 -8.692 19.930 -1.656 -0.551 -4.508 HXT MSE 13
MSE HB2 1HB H 0 1 N N N 10.685 -9.896 21.117 -1.223 -0.408 -0.696 HB2 MSE 14
MSE HB3 2HB H 0 1 N N N 9.935 -10.611 19.762 -0.296 1.110 -0.732 HB3 MSE 15
MSE HG2 1HG H 0 1 N N N 12.119 -10.290 18.383 1.542 0.016 0.521 HG2 MSE 16
MSE HG3 2HG H 0 1 N N N 12.867 -9.566 19.726 0.614 -1.501 0.557 HG3 MSE 17
MSE HE1 1HE H 0 1 N N N 13.699 -12.508 22.001 0.554 -0.332 4.423 HE1 MSE 18
MSE HE2 2HE H 0 1 N N N 14.258 -10.783 21.481 0.931 -1.632 3.267 HE2 MSE 19
MSE HE3 3HE H 0 1 N N N 12.852 -10.855 22.329 1.858 -0.113 3.231 HE3 MSE 20
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
MSE N CA SING N N 1
MSE N H SING N N 2
MSE N HN2 SING N N 3
MSE CA C SING N N 4
MSE CA CB SING N N 5
MSE CA HA SING N N 6
MSE C O DOUB N N 7
MSE C OXT SING N N 8
MSE OXT HXT SING N N 9
MSE CB CG SING N N 10
MSE CB HB2 SING N N 11
MSE CB HB3 SING N N 12
MSE CG SE SING N N 13
MSE CG HG2 SING N N 14
MSE CG HG3 SING N N 15
MSE SE CE SING N N 16
MSE CE HE1 SING N N 17
MSE CE HE2 SING N N 18
MSE CE HE3 SING N N 19
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
MSE SMILES ACDLabs 10.04 "O=C(O)C(N)CC[Se]C"
MSE SMILES_CANONICAL CACTVS 3.341 "C[Se]CC[C@H](N)C(O)=O"
MSE SMILES CACTVS 3.341 "C[Se]CC[CH](N)C(O)=O"
MSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Se]CC[C@@H](C(=O)O)N"
MSE SMILES "OpenEye OEToolkits" 1.5.0 "C[Se]CCC(C(=O)O)N"
MSE InChI InChI 1.03 "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"
MSE InChIKey InChI 1.03 RJFAYQIBOAGBLC-BYPYZUCNSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
MSE "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(methylselanyl)butanoic acid"
MSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylselanyl-butanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MSE "Create component" 1999-07-08 RCSB
MSE "Modify descriptor" 2011-06-04 RCSB
#
data_X12
#
_chem_comp.id X12
_chem_comp.name
"2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C96 H153 N31 O25"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2008-06-11
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 2141.435
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code X12
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 3D6G
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
X12 NCG NCG N 0 1 N N N -10.368 55.629 101.189 17.790 -2.521 5.348 NCG X12 1
X12 CCF CCF C 0 1 N N N -10.380 56.721 100.431 16.762 -3.288 4.854 CCF X12 2
X12 NCH NCH N 0 1 N N N -9.854 57.850 100.905 15.995 -3.955 5.670 NCH X12 3
X12 NCE NCE N 0 1 N N N -10.918 56.662 99.210 16.543 -3.352 3.498 NCE X12 4
X12 CCD CCD C 0 1 N N N -10.964 57.828 98.312 15.447 -4.169 2.970 CCD X12 5
X12 CCC CCC C 0 1 N N N -9.824 57.719 97.293 15.423 -4.066 1.444 CCC X12 6
X12 CCB CCB C 0 1 N N N -8.523 58.329 97.847 14.279 -4.920 0.893 CCB X12 7
X12 CCA CCA C 0 1 N N R -7.610 58.918 96.754 14.255 -4.817 -0.633 CCA X12 8
X12 NBZ NBZ N 0 1 N N N -7.103 57.839 95.889 15.481 -5.409 -1.183 NBZ X12 9
X12 CCI CCI C 0 1 N N N -8.346 59.993 95.919 13.056 -5.557 -1.168 CCI X12 10
X12 OCJ OCJ O 0 1 N N N -9.084 60.824 96.459 13.185 -6.674 -1.620 OCJ X12 11
X12 NBS NBS N 0 1 N N N -8.110 59.939 94.604 11.840 -4.976 -1.143 NBS X12 12
X12 CBT CBT C 0 1 N N R -8.711 60.883 93.636 10.674 -5.696 -1.662 CBT X12 13
X12 CBU CBU C 0 1 N N R -9.097 60.231 92.284 10.580 -5.489 -3.175 CBU X12 14
X12 CBW CBW C 0 1 N N N -9.111 58.698 92.338 10.523 -3.991 -3.483 CBW X12 15
X12 OBV OBV O 0 1 N N N -10.383 60.728 91.884 11.727 -6.062 -3.807 OBV X12 16
X12 CBX CBX C 0 1 N N N -7.823 62.155 93.477 9.425 -5.169 -1.005 CBX X12 17
X12 OBY OBY O 0 1 N N N -8.322 63.233 93.794 9.440 -4.091 -0.450 OBY X12 18
X12 NBG NBG N 0 1 N N N -6.545 62.117 93.039 8.290 -5.897 -1.033 NBG X12 19
X12 CBH CBH C 0 1 N N R -5.624 61.043 92.564 7.107 -5.437 -0.303 CBH X12 20
X12 CBI CBI C 0 1 N N N -5.590 59.772 93.445 6.219 -6.636 0.036 CBI X12 21
X12 CBJ CBJ C 0 1 Y N N -4.818 58.561 92.863 6.948 -7.546 0.991 CBJ X12 22
X12 CBK CBK C 0 1 Y N N -4.345 58.526 91.544 6.821 -7.360 2.355 CBK X12 23
X12 CBL CBL C 0 1 Y N N -3.652 57.407 91.077 7.488 -8.193 3.232 CBL X12 24
X12 CBM CBM C 0 1 Y N N -3.428 56.316 91.919 8.286 -9.217 2.743 CBM X12 25
X12 OBN OBN O 0 1 N N N -2.750 55.221 91.462 8.943 -10.039 3.604 OBN X12 26
X12 CBO CBO C 0 1 Y N N -3.898 56.345 93.232 8.411 -9.403 1.374 CBO X12 27
X12 CBP CBP C 0 1 Y N N -4.589 57.463 93.699 7.737 -8.570 0.501 CBP X12 28
X12 CBQ CBQ C 0 1 N N N -4.218 61.693 92.505 6.334 -4.466 -1.158 CBQ X12 29
X12 OBR OBR O 0 1 N N N -3.230 61.136 92.995 6.733 -4.186 -2.269 OBR X12 30
X12 NAX NAX N 0 1 N N N -4.194 62.888 91.895 5.200 -3.909 -0.689 NAX X12 31
X12 CAY CAY C 0 1 N N S -2.995 63.739 91.691 4.449 -2.965 -1.521 CAY X12 32
X12 CBE CBE C 0 1 N N N -2.037 63.121 90.654 4.020 -3.648 -2.793 CBE X12 33
X12 OBF OBF O 0 1 N N N -1.958 61.898 90.502 4.590 -4.652 -3.164 OBF X12 34
X12 NAO NAO N 0 1 N N N -1.327 64.040 89.987 3.003 -3.143 -3.519 NAO X12 35
X12 CAP CAP C 0 1 N N S -0.307 63.837 88.921 2.586 -3.807 -4.757 CAP X12 36
X12 CAV CAV C 0 1 N N N 0.180 62.365 88.751 3.446 -3.330 -5.898 CAV X12 37
X12 OAW OAW O 0 1 N N N 0.219 61.839 87.641 4.322 -2.515 -5.697 OAW X12 38
X12 NX1 NX1 N 0 1 N N N 0.543 61.722 89.856 3.243 -3.808 -7.141 NX1 X12 39
X12 CXA CXA C 0 1 N N N 1.013 60.321 89.832 4.080 -3.344 -8.251 CXA X12 40
X12 CX CX C 0 1 N N N 2.547 60.266 89.842 3.650 -4.028 -9.524 CX X12 41
X12 OXT OXT O 0 1 N N N 3.083 59.566 90.734 2.739 -4.821 -9.506 OXT X12 42
X12 OX OX O 0 1 N N N 3.154 60.921 88.962 4.280 -3.755 -10.677 OX X12 43
X12 CAQ CAQ C 0 1 N N N 0.866 64.806 89.192 1.122 -3.471 -5.047 CAQ X12 44
X12 CAR CAR C 0 1 N N N 0.832 66.014 88.228 0.235 -4.065 -3.950 CAR X12 45
X12 CAS CAS C 0 1 N N N 0.716 67.394 88.943 -1.229 -3.729 -4.240 CAS X12 46
X12 CAT CAT C 0 1 N N N 0.305 67.202 90.428 -2.116 -4.322 -3.144 CAT X12 47
X12 NAU NAU N 0 1 N N N 0.620 68.411 91.248 -3.518 -4.000 -3.422 NAU X12 48
X12 CAZ CAZ C 0 1 N N N -2.218 63.997 92.994 5.337 -1.766 -1.860 CAZ X12 49
X12 CBA CBA C 0 1 N N N -2.974 64.873 94.001 5.671 -0.999 -0.578 CBA X12 50
X12 CBB CBB C 0 1 N N N -2.041 65.432 95.095 6.559 0.199 -0.917 CBB X12 51
X12 CBC CBC C 0 1 N N N -1.047 64.393 95.649 6.892 0.966 0.364 CBC X12 52
X12 NBD NBD N 0 1 N N N -1.514 63.868 96.948 7.742 2.114 0.039 NBD X12 53
X12 CDD CDD C 0 1 N N N -0.902 62.875 97.611 8.164 2.939 1.018 CDD X12 54
X12 ODE ODE O 0 1 N N N 0.115 62.294 97.217 7.840 2.730 2.168 ODE X12 55
X12 CCU CCU C 0 1 N N R -1.546 62.471 98.955 9.038 4.120 0.684 CCU X12 56
X12 CCV CCV C 0 1 N N N -2.317 63.661 99.555 8.299 5.044 -0.285 CCV X12 57
X12 CCW CCW C 0 1 Y N N -1.724 64.074 100.904 9.217 6.159 -0.715 CCW X12 58
X12 CCX CCX C 0 1 Y N N -2.361 63.691 102.085 10.014 6.005 -1.834 CCX X12 59
X12 CCY CCY C 0 1 Y N N -1.820 64.061 103.318 10.856 7.025 -2.230 CCY X12 60
X12 CCZ CCZ C 0 1 Y N N -0.645 64.814 103.372 10.902 8.207 -1.503 CCZ X12 61
X12 ODA ODA O 0 1 N N N -0.122 65.170 104.576 11.729 9.212 -1.891 ODA X12 62
X12 CDB CDB C 0 1 Y N N -0.007 65.199 102.191 10.101 8.359 -0.381 CDB X12 63
X12 CDC CDC C 0 1 Y N N -0.548 64.827 100.957 9.256 7.338 0.008 CDC X12 64
X12 NCT NCT N 0 1 N N N -2.445 61.301 98.792 9.358 4.853 1.911 NCT X12 65
X12 CDK CDK C 0 1 N N N -2.243 60.033 99.211 10.476 5.603 1.977 CDK X12 66
X12 ODL ODL O 0 1 N N N -3.077 59.147 99.015 11.218 5.670 1.019 ODL X12 67
X12 CDG CDG C 0 1 N N R -0.929 59.667 99.957 10.805 6.358 3.239 CDG X12 68
X12 CDH CDH C 0 1 N N R -0.913 60.258 101.399 10.953 5.371 4.399 CDH X12 69
X12 CDJ CDJ C 0 1 N N N -2.068 59.756 102.286 11.287 6.138 5.680 CDJ X12 70
X12 ODI ODI O 0 1 N N N 0.342 59.998 102.036 9.729 4.657 4.576 ODI X12 71
X12 NDF NDF N 0 1 N N N -0.802 58.187 100.090 12.060 7.090 3.057 NDF X12 72
X12 CDV CDV C 0 1 N N N -0.411 57.253 99.205 12.310 8.192 3.792 CDV X12 73
X12 ODW ODW O 0 1 N N N -0.382 56.063 99.525 11.496 8.577 4.604 ODW X12 74
X12 CDN CDN C 0 1 N N R -0.011 57.684 97.770 13.602 8.946 3.605 CDN X12 75
X12 NDM NDM N 0 1 N N N -1.027 57.236 96.810 13.861 9.775 4.789 NDM X12 76
X12 CDO CDO C 0 1 N N N 1.360 57.108 97.352 13.495 9.841 2.369 CDO X12 77
X12 CDP CDP C 0 1 N N N 1.358 55.618 96.930 14.846 10.511 2.106 CDP X12 78
X12 CDQ CDQ C 0 1 N N N 2.387 54.812 97.748 14.739 11.406 0.871 CDQ X12 79
X12 NDR NDR N 0 1 N N N 3.670 54.677 97.019 16.032 12.048 0.619 NDR X12 80
X12 CDS CDS C 0 1 N N N 3.884 53.699 96.122 16.180 12.903 -0.447 CDS X12 81
X12 NDT NDT N 0 1 N N N 2.964 52.777 95.822 17.393 13.505 -0.682 NDT X12 82
X12 NDU NDU N 0 1 N N N 5.031 53.632 95.491 15.169 13.144 -1.234 NDU X12 83
X12 NBJ NBJ N 0 1 N N N -3.294 74.063 80.415 -16.481 -5.536 6.232 NBJ X12 84
X12 CB2 CB2 C 0 1 N N N -3.005 73.619 81.709 -16.296 -4.328 6.862 CB2 X12 85
X12 NBK NBK N 0 1 N N N -2.744 72.157 82.062 -17.316 -3.696 7.371 NBK X12 86
X12 NBH NBH N 0 1 N N N -3.075 74.637 82.634 -15.035 -3.787 6.955 NBH X12 87
X12 CBG CBG C 0 1 N N N -2.759 74.206 84.112 -13.889 -4.498 6.383 CBG X12 88
X12 CBF CBF C 0 1 N N N -2.545 75.477 84.945 -12.615 -3.686 6.622 CBF X12 89
X12 CB3 CB3 C 0 1 N N N -2.600 75.183 86.450 -11.417 -4.428 6.025 CB3 X12 90
X12 CBD CBD C 0 1 N N R -3.564 76.146 87.162 -10.143 -3.616 6.264 CBD X12 91
X12 NBC NBC N 0 1 N N N -4.339 75.416 88.181 -9.873 -3.542 7.706 NBC X12 92
X12 CB1 CB1 C 0 1 N N N -2.785 77.377 87.715 -8.984 -4.285 5.570 CB1 X12 93
X12 OBM OBM O 0 1 N N N -2.563 78.311 86.944 -8.214 -4.975 6.204 OBM X12 94
X12 NAV NAV N 0 1 N N N -2.353 77.420 88.994 -8.803 -4.116 4.245 NAV X12 95
X12 CAW CAW C 0 1 N N R -2.501 76.433 90.096 -7.676 -4.766 3.571 CAW X12 96
X12 CAX CAX C 0 1 N N R -2.070 77.082 91.432 -6.429 -3.891 3.705 CAX X12 97
X12 CA5 CA5 C 0 1 N N N -0.700 77.775 91.363 -6.064 -3.744 5.183 CA5 X12 98
X12 OAY OAY O 0 1 N N N -3.072 78.006 91.867 -5.342 -4.501 3.005 OAY X12 99
X12 CB4 CB4 C 0 1 N N N -1.710 75.130 89.834 -8.005 -4.953 2.112 CB4 X12 100
X12 OBB OBB O 0 1 N N N -0.664 75.141 89.184 -8.836 -4.248 1.582 OBB X12 101
X12 NAJ NAJ N 0 1 N N N -2.268 74.033 90.362 -7.374 -5.906 1.397 NAJ X12 102
X12 CAK CAK C 0 1 N N R -1.734 72.654 90.250 -7.628 -6.031 -0.041 CAK X12 103
X12 CAL CAL C 0 1 N N N -2.724 71.693 90.932 -7.335 -7.464 -0.487 CAL X12 104
X12 CAM CAM C 0 1 Y N N -3.728 71.075 89.949 -8.310 -8.405 0.173 CAM X12 105
X12 CAN CAN C 0 1 Y N N -3.904 69.687 89.908 -9.510 -8.703 -0.447 CAN X12 106
X12 CAO CAO C 0 1 Y N N -4.821 69.121 89.017 -10.405 -9.564 0.157 CAO X12 107
X12 CA1 CA1 C 0 1 Y N N -5.562 69.950 88.170 -10.099 -10.132 1.385 CA1 X12 108
X12 OAQ OAQ O 0 1 N N N -6.464 69.427 87.294 -10.978 -10.980 1.981 OAQ X12 109
X12 CA2 CA2 C 0 1 Y N N -5.382 71.329 88.219 -8.895 -9.832 2.004 CA2 X12 110
X12 CA3 CA3 C 0 1 Y N N -4.471 71.894 89.102 -8.000 -8.974 1.395 CA3 X12 111
X12 CA4 CA4 C 0 1 N N N -0.342 72.487 90.892 -6.735 -5.078 -0.793 CA4 X12 112
X12 OAU OAU O 0 1 N N N 0.263 73.457 91.352 -5.963 -4.365 -0.188 OAU X12 113
X12 N N N 0 1 N N N 0.115 71.225 90.891 -6.795 -5.018 -2.138 N X12 114
X12 CA CA C 0 1 N N S 1.412 70.774 91.442 -5.927 -4.092 -2.870 CA X12 115
X12 C C C 0 1 N N N 1.627 69.277 91.105 -4.485 -4.423 -2.584 C X12 116
X12 O O O 0 1 N N N 2.716 68.881 90.680 -4.195 -5.070 -1.600 O X12 117
X12 CB CB C 0 1 N N N 1.424 70.975 92.965 -6.220 -2.658 -2.423 CB X12 118
X12 CAD CAD C 0 1 N N N 2.397 72.084 93.403 -7.647 -2.280 -2.826 CAD X12 119
X12 CAE CAE C 0 1 N N N 1.729 73.103 94.348 -7.939 -0.846 -2.379 CAE X12 120
X12 CAF CAF C 0 1 N N N 1.739 72.656 95.822 -9.366 -0.468 -2.781 CAF X12 121
X12 NAG NAG N 0 1 N N N 0.348 72.624 96.315 -9.646 0.905 -2.353 NAG X12 122
X12 CCG CCG C 0 1 N N N -0.203 71.639 97.035 -10.850 1.456 -2.603 CCG X12 123
X12 OCH OCH O 0 1 N N N 0.388 70.621 97.400 -11.702 0.816 -3.182 OCH X12 124
X12 CB5 CB5 C 0 1 N N R -1.684 71.872 97.399 -11.138 2.869 -2.163 CB5 X12 125
X12 CBY CBY C 0 1 N N N -2.453 72.333 96.139 -10.149 3.824 -2.833 CBY X12 126
X12 CBZ CBZ C 0 1 Y N N -2.443 73.869 96.007 -10.357 5.218 -2.300 CBZ X12 127
X12 CC6 CC6 C 0 1 Y N N -3.128 74.679 96.922 -9.656 5.643 -1.186 CC6 X12 128
X12 CC2 CC2 C 0 1 Y N N -3.106 76.068 96.786 -9.846 6.920 -0.696 CC2 X12 129
X12 CC3 CC3 C 0 1 Y N N -2.399 76.648 95.734 -10.739 7.777 -1.322 CC3 X12 130
X12 OCD OCD O 0 1 N N N -2.370 77.998 95.588 -10.927 9.034 -0.841 OCD X12 131
X12 CCE CCE C 0 1 Y N N -1.714 75.847 94.823 -11.440 7.349 -2.439 CCE X12 132
X12 CC1 CC1 C 0 1 Y N N -1.736 74.460 94.958 -11.244 6.072 -2.929 CC1 X12 133
X12 NBW NBW N 0 1 N N N -2.274 70.642 98.002 -12.505 3.231 -2.548 NBW X12 134
X12 CCN CCN C 0 1 N N N -3.443 70.527 98.671 -13.166 4.188 -1.867 CCN X12 135
X12 OCO OCO O 0 1 N N N -3.833 69.455 99.136 -12.630 4.749 -0.935 OCO X12 136
X12 CCJ CCJ C 0 1 N N R -4.330 71.790 98.823 -14.571 4.561 -2.264 CCJ X12 137
X12 CCK CCK C 0 1 N N R -5.646 71.589 98.046 -15.476 3.333 -2.148 CCK X12 138
X12 CCM CCM C 0 1 N N N -6.288 72.929 97.680 -16.903 3.711 -2.551 CCM X12 139
X12 OCL OCL O 0 1 N N N -5.430 70.790 96.876 -14.994 2.303 -3.014 OCL X12 140
X12 NCI NCI N 0 1 N N N -4.674 72.067 100.240 -15.065 5.616 -1.376 NCI X12 141
X12 CC5 CC5 C 0 1 N N N -3.958 72.789 101.114 -16.035 6.452 -1.798 CC5 X12 142
X12 OCZ OCZ O 0 1 N N N -4.328 72.973 102.275 -16.498 6.330 -2.912 OCZ X12 143
X12 CCQ CCQ C 0 1 N N R -2.620 73.375 100.620 -16.543 7.538 -0.885 CCQ X12 144
X12 NCP NCP N 0 1 N N N -1.519 72.650 101.270 -17.864 7.985 -1.344 NCP X12 145
X12 CCR CCR C 0 1 N N N -2.524 74.877 100.939 -15.569 8.719 -0.905 CCR X12 146
X12 CCS CCS C 0 1 N N N -1.483 75.573 100.050 -16.018 9.768 0.114 CCS X12 147
X12 CCT CCT C 0 1 N N N -0.566 76.497 100.857 -15.045 10.948 0.093 CCT X12 148
X12 NCU NCU N 0 1 N N N 0.506 75.720 101.509 -15.475 11.953 1.069 NCU X12 149
X12 CC4 CC4 C 0 1 N N N 0.537 75.566 102.837 -14.750 13.110 1.230 CC4 X12 150
X12 NCX NCX N 0 1 N N N -0.404 76.107 103.609 -15.154 14.052 2.145 NCX X12 151
X12 NCW NCW N 0 1 N N N 1.516 74.858 103.399 -13.680 13.313 0.514 NCW X12 152
X12 HNCG HNCG H 0 0 N N N -9.936 55.819 102.071 17.945 -2.477 6.305 HNCG X12 153
X12 HNCA HNCA H 0 0 N N N -10.739 54.741 100.916 18.364 -2.029 4.741 HNCA X12 154
X12 HNCH HNCH H 0 0 N N N -9.933 58.584 100.230 15.270 -4.496 5.321 HNCH X12 155
X12 HNCE HNCE H 0 0 N N N -11.303 55.795 98.894 17.114 -2.856 2.891 HNCE X12 156
X12 HCD HCD H 0 1 N N N -11.929 57.851 97.785 15.597 -5.209 3.262 HCD X12 157
X12 HCDA HCDA H 0 0 N N N -10.851 58.752 98.898 14.500 -3.811 3.374 HCDA X12 158
X12 HCC HCC H 0 1 N N N -9.651 56.657 97.064 15.274 -3.027 1.152 HCC X12 159
X12 HCCA HCCA H 0 0 N N N -10.111 58.272 96.387 16.370 -4.424 1.041 HCCA X12 160
X12 HCB HCB H 0 1 N N N -8.792 59.138 98.542 14.428 -5.959 1.185 HCB X12 161
X12 HCBA HCBA H 0 0 N N N -7.965 57.518 98.338 13.332 -4.561 1.297 HCBA X12 162
X12 HCA HCA H 0 1 N N N -6.759 59.412 97.245 14.195 -3.768 -0.925 HCA X12 163
X12 HNBZ HNBZ H 0 0 N N N -6.988 58.184 94.957 15.560 -6.382 -0.926 HNBZ X12 164
X12 HNBA HNBA H 0 0 N N N -6.222 57.519 96.237 15.520 -5.296 -2.185 HNBA X12 165
X12 HNBS HNBS H 0 0 N N N -7.499 59.227 94.258 11.736 -4.082 -0.781 HNBS X12 166
X12 HBT HBT H 0 1 N N N -9.674 61.205 94.060 10.778 -6.759 -1.447 HBT X12 167
X12 HBU HBU H 0 1 N N N -8.328 60.504 91.546 9.679 -5.972 -3.553 HBU X12 168
X12 HBW HBW H 0 1 N N N -9.114 58.295 91.315 11.425 -3.508 -3.106 HBW X12 169
X12 HBWA HBWA H 0 0 N N N -8.216 58.342 92.869 10.456 -3.844 -4.561 HBWA X12 170
X12 HBWB HBWB H 0 0 N N N -10.013 58.358 92.869 9.648 -3.555 -3.002 HBWB X12 171
X12 HOBV HOBV H 0 0 N N N -10.933 60.838 92.651 11.778 -7.024 -3.731 HOBV X12 172
X12 HNBG HNBG H 0 0 N N N -6.116 63.020 93.031 8.258 -6.725 -1.537 HNBG X12 173
X12 HBH HBH H 0 1 N N N -5.982 60.679 91.590 7.417 -4.943 0.618 HBH X12 174
X12 HBI HBI H 0 1 N N N -5.105 60.044 94.394 5.297 -6.285 0.501 HBI X12 175
X12 HBIA HBIA H 0 0 N N N -6.636 59.444 93.539 5.981 -7.181 -0.877 HBIA X12 176
X12 HBK HBK H 0 1 N N N -4.517 59.366 90.887 6.200 -6.562 2.735 HBK X12 177
X12 HBL HBL H 0 1 N N N -3.288 57.385 90.060 7.389 -8.047 4.298 HBL X12 178
X12 HOBN HOBN H 0 0 N N N -2.593 55.312 90.530 8.438 -10.822 3.863 HOBN X12 179
X12 HBO HBO H 0 1 N N N -3.727 55.503 93.886 9.031 -10.199 0.991 HBO X12 180
X12 HBP HBP H 0 1 N N N -4.951 57.481 94.716 7.831 -8.716 -0.565 HBP X12 181
X12 HNAX HNAX H 0 0 N N N -5.064 63.237 91.546 4.881 -4.133 0.199 HNAX X12 182
X12 HAY HAY H 0 1 N N N -3.376 64.702 91.319 3.569 -2.623 -0.977 HAY X12 183
X12 HNAO HNAO H 0 0 N N N -1.506 64.991 90.239 2.547 -2.340 -3.222 HNAO X12 184
X12 HAP HAP H 0 1 N N N -0.784 64.060 87.955 2.696 -4.886 -4.645 HAP X12 185
X12 HNX1 HNX1 H 0 0 N N N 0.497 62.202 90.732 2.542 -4.460 -7.302 HNX1 X12 186
X12 HXA HXA H 0 1 N N N 0.628 59.797 90.719 3.970 -2.266 -8.362 HXA X12 187
X12 HXAA HXAA H 0 0 N N N 0.646 59.839 88.914 5.123 -3.584 -8.044 HXAA X12 188
X12 HOX HOX H 0 1 N N N 4.091 60.807 89.072 3.970 -4.218 -11.467 HOX X12 189
X12 HAQ HAQ H 0 1 N N N 0.791 65.174 90.226 0.995 -2.389 -5.070 HAQ X12 190
X12 HAQA HAQA H 0 0 N N N 1.809 64.262 89.035 0.837 -3.891 -6.011 HAQA X12 191
X12 HAR HAR H 0 1 N N N 1.766 66.010 87.646 0.362 -5.147 -3.927 HAR X12 192
X12 HARA HARA H 0 0 N N N -0.066 65.900 87.603 0.520 -3.644 -2.986 HARA X12 193
X12 HAS HAS H 0 1 N N N 1.689 67.905 88.901 -1.356 -2.646 -4.264 HAS X12 194
X12 HASA HASA H 0 0 N N N -0.052 67.996 88.435 -1.514 -4.149 -5.205 HASA X12 195
X12 HAT HAT H 0 1 N N N -0.778 67.016 90.474 -1.989 -5.404 -3.120 HAT X12 196
X12 HATA HATA H 0 0 N N N 0.872 66.352 90.835 -1.831 -3.902 -2.179 HATA X12 197
X12 HNAU HNAU H 0 0 N N N -0.007 68.596 92.005 -3.750 -3.483 -4.209 HNAU X12 198
X12 HAZ HAZ H 0 1 N N N -2.018 63.026 93.470 6.259 -2.116 -2.324 HAZ X12 199
X12 HAZA HAZA H 0 0 N N N -1.299 64.537 92.721 4.810 -1.107 -2.550 HAZA X12 200
X12 HBA HBA H 0 1 N N N -3.428 65.717 93.461 4.749 -0.649 -0.114 HBA X12 201
X12 HBAA HBAA H 0 0 N N N -3.738 64.250 94.489 6.198 -1.658 0.112 HBAA X12 202
X12 HBB HBB H 0 1 N N N -1.463 66.261 94.660 7.481 -0.151 -1.382 HBB X12 203
X12 HBBA HBBA H 0 0 N N N -2.678 65.751 95.933 6.032 0.858 -1.608 HBBA X12 204
X12 HBC HBC H 0 1 N N N -0.961 63.561 94.935 5.970 1.316 0.828 HBC X12 205
X12 HBCA HBCA H 0 0 N N N -0.070 64.877 95.792 7.419 0.307 1.054 HBCA X12 206
X12 HNBD HNBD H 0 0 N N N -2.331 64.275 97.356 8.002 2.280 -0.880 HNBD X12 207
X12 HCU HCU H 0 1 N N N -0.740 62.183 99.646 9.960 3.769 0.220 HCU X12 208
X12 HCV HCV H 0 1 N N N -2.256 64.513 98.862 7.983 4.476 -1.160 HCV X12 209
X12 HCVA HCVA H 0 0 N N N -3.364 63.360 99.709 7.424 5.464 0.211 HCVA X12 210
X12 HCX HCX H 0 1 N N N -3.270 63.110 102.045 9.977 5.085 -2.399 HCX X12 211
X12 HCY HCY H 0 1 N N N -2.312 63.764 104.233 11.479 6.904 -3.103 HCY X12 212
X12 HODA HODA H 0 0 N N N 0.821 65.253 104.500 11.326 9.838 -2.507 HODA X12 213
X12 HDB HDB H 0 1 N N N 0.901 65.782 102.231 10.135 9.278 0.186 HDB X12 214
X12 HDC HDC H 0 1 N N N -0.056 65.122 100.042 8.629 7.458 0.879 HDC X12 215
X12 HNCT HNCT H 0 0 N N N -3.306 61.473 98.313 8.765 4.799 2.677 HNCT X12 216
X12 HDG HDG H 0 1 N N N -0.100 60.084 99.366 10.002 7.062 3.461 HDG X12 217
X12 HDH HDH H 0 1 N N N -1.056 61.342 101.282 11.755 4.668 4.177 HDH X12 218
X12 HDJ HDJ H 0 1 N N N -1.712 59.636 103.320 10.484 6.841 5.902 HDJ X12 219
X12 HDJA HDJA H 0 0 N N N -2.891 60.486 102.264 11.393 5.435 6.507 HDJA X12 220
X12 HDJB HDJB H 0 0 N N N -2.426 58.787 101.908 12.221 6.683 5.545 HDJB X12 221
X12 HODI HODI H 0 0 N N N 1.025 59.940 101.379 8.969 5.221 4.777 HODI X12 222
X12 HNDF HNDF H 0 0 N N N -1.050 57.828 100.990 12.712 6.783 2.408 HNDF X12 223
X12 HDN HDN H 0 1 N N N 0.061 58.782 97.769 14.420 8.238 3.471 HDN X12 224
X12 HNDM HNDM H 0 0 N N N -1.905 57.134 97.277 13.116 10.440 4.935 HNDM X12 225
X12 HNDA HNDA H 0 0 N N N -1.115 57.912 96.078 13.999 9.202 5.609 HNDA X12 226
X12 HDO HDO H 0 1 N N N 1.717 57.695 96.493 13.216 9.237 1.506 HDO X12 227
X12 HDOA HDOA H 0 0 N N N 2.002 57.172 98.243 12.737 10.606 2.538 HDOA X12 228
X12 HDP HDP H 0 1 N N N 0.356 55.199 97.103 15.125 11.115 2.970 HDP X12 229
X12 HDPA HDPA H 0 0 N N N 1.627 55.554 95.865 15.604 9.746 1.937 HDPA X12 230
X12 HDQ HDQ H 0 1 N N N 2.572 55.333 98.699 14.460 10.802 0.007 HDQ X12 231
X12 HDQA HDQA H 0 0 N N N 1.980 53.805 97.924 13.981 12.171 1.040 HDQA X12 232
X12 HNDR HNDR H 0 0 N N N 4.401 55.335 97.200 16.784 11.869 1.205 HNDR X12 233
X12 HNDT HNDT H 0 0 N N N 3.310 52.138 95.135 18.145 13.326 -0.097 HNDT X12 234
X12 HNDB HNDB H 0 0 N N N 2.052 52.733 96.230 17.497 14.109 -1.434 HNDB X12 235
X12 HNDU HNDU H 0 0 N N N 5.643 54.367 95.784 14.313 12.719 -1.067 HNDU X12 236
X12 HNBJ HNBJ H 0 0 N N N -3.293 73.268 79.808 -17.370 -5.918 6.166 HNBJ X12 237
X12 HNBB HNBB H 0 0 N N N -3.470 75.009 80.144 -15.722 -6.007 5.853 HNBB X12 238
X12 HNBK HNBK H 0 0 N N N -2.563 72.104 83.044 -17.185 -2.844 7.816 HNBK X12 239
X12 HNBH HNBH H 0 0 N N N -3.309 75.577 82.385 -14.905 -2.935 7.400 HNBH X12 240
X12 HBG HBG H 0 1 N N N -3.600 73.627 84.521 -13.793 -5.474 6.859 HBG X12 241
X12 HBGA HBGA H 0 0 N N N -1.857 73.577 84.140 -14.041 -4.629 5.312 HBGA X12 242
X12 HBF HBF H 0 1 N N N -1.558 75.897 84.702 -12.711 -2.710 6.147 HBF X12 243
X12 HBFA HBFA H 0 0 N N N -3.349 76.187 84.703 -12.463 -3.555 7.694 HBFA X12 244
X12 HB3 HB3 H 0 1 N N N -2.949 74.151 86.601 -11.321 -5.405 6.500 HB3 X12 245
X12 HB3A HB3A H 0 0 N N N -1.593 75.317 86.872 -11.569 -4.560 4.953 HB3A X12 246
X12 HBD HBD H 0 1 N N N -4.298 76.551 86.450 -10.273 -2.610 5.866 HBD X12 247
X12 HNBC HNBC H 0 0 N N N -3.764 75.251 88.982 -9.749 -4.463 8.099 HNBC X12 248
X12 HNBE HNBE H 0 0 N N N -5.134 75.960 88.448 -9.073 -2.957 7.894 HNBE X12 249
X12 HNAV HNAV H 0 0 N N N -1.853 78.250 89.240 -9.419 -3.564 3.738 HNAV X12 250
X12 HAW HAW H 0 1 N N N -3.561 76.146 90.152 -7.490 -5.737 4.029 HAW X12 251
X12 HAX HAX H 0 1 N N N -1.964 76.265 92.161 -6.628 -2.907 3.280 HAX X12 252
X12 HA5 HA5 H 0 1 N N N -0.425 77.941 90.311 -5.979 -4.732 5.636 HA5 X12 253
X12 HA5A HA5A H 0 0 N N N -0.752 78.742 91.885 -5.113 -3.220 5.273 HA5A X12 254
X12 HA5B HA5B H 0 0 N N N 0.057 77.138 91.844 -6.842 -3.176 5.694 HA5B X12 255
X12 HOAY HOAY H 0 0 N N N -2.937 78.211 92.785 -4.516 -3.999 3.047 HOAY X12 256
X12 HNAJ HNAJ H 0 0 N N N -3.117 74.154 90.876 -6.752 -6.509 1.834 HNAJ X12 257
X12 HAK HAK H 0 1 N N N -1.619 72.428 89.180 -8.671 -5.792 -0.247 HAK X12 258
X12 HAL HAL H 0 1 N N N -2.151 70.879 91.399 -7.438 -7.536 -1.570 HAL X12 259
X12 HALA HALA H 0 0 N N N -3.296 72.274 91.670 -6.319 -7.734 -0.201 HALA X12 260
X12 HAN HAN H 0 1 N N N -3.330 69.052 90.566 -9.747 -8.260 -1.403 HAN X12 261
X12 HAO HAO H 0 1 N N N -4.956 68.050 88.983 -11.343 -9.796 -0.327 HAO X12 262
X12 HOAQ HOAQ H 0 0 N N N -7.298 69.305 87.732 -10.852 -11.909 1.742 HOAQ X12 263
X12 HA2 HA2 H 0 1 N N N -5.957 71.967 87.564 -8.655 -10.273 2.961 HA2 X12 264
X12 HA3 HA3 H 0 1 N N N -4.339 72.965 89.132 -7.062 -8.741 1.876 HA3 X12 265
X12 HN HN H 0 1 N N N -0.473 70.528 90.482 -7.413 -5.589 -2.622 HN X12 266
X12 HA HA H 0 1 N N N 2.225 71.365 90.995 -6.116 -4.185 -3.939 HA X12 267
X12 HB HB H 0 1 N N N 0.410 71.253 93.288 -6.117 -2.587 -1.340 HB X12 268
X12 HBE HBE H 0 1 N N N 1.757 70.033 93.426 -5.515 -1.978 -2.901 HBE X12 269
X12 HAD HAD H 0 1 N N N 3.244 71.620 93.930 -7.749 -2.351 -3.908 HAD X12 270
X12 HADA HADA H 0 0 N N N 2.727 72.622 92.502 -8.351 -2.960 -2.348 HADA X12 271
X12 HAE HAE H 0 1 N N N 2.276 74.054 94.272 -7.836 -0.775 -1.296 HAE X12 272
X12 HAEA HAEA H 0 0 N N N 0.678 73.200 94.039 -7.234 -0.166 -2.856 HAEA X12 273
X12 HAF HAF H 0 1 N N N 2.185 71.654 95.903 -9.469 -0.539 -3.864 HAF X12 274
X12 HAFA HAFA H 0 0 N N N 2.334 73.360 96.423 -10.071 -1.148 -2.304 HAFA X12 275
X12 HNAG HNAG H 0 0 N N N -0.233 73.406 96.092 -8.965 1.418 -1.890 HNAG X12 276
X12 HB5 HB5 H 0 1 N N N -1.763 72.666 98.156 -11.035 2.940 -1.080 HB5 X12 277
X12 HBY HBY H 0 1 N N N -1.974 71.897 95.250 -9.130 3.501 -2.618 HBY X12 278
X12 HBYA HBYA H 0 0 N N N -3.497 71.998 96.226 -10.312 3.819 -3.911 HBYA X12 279
X12 HC6 HC6 H 0 1 N N N -3.675 74.227 97.736 -8.961 4.975 -0.699 HC6 X12 280
X12 HC2 HC2 H 0 1 N N N -3.634 76.691 97.493 -9.299 7.251 0.175 HC2 X12 281
X12 HOCD HOCD H 0 0 N N N -2.363 78.409 96.444 -10.332 9.694 -1.223 HOCD X12 282
X12 HCE HCE H 0 1 N N N -1.165 76.301 94.011 -12.137 8.014 -2.928 HCE X12 283
X12 HC1 HC1 H 0 1 N N N -1.205 73.841 94.250 -11.786 5.740 -3.802 HC1 X12 284
X12 HNBW HNBW H 0 0 N N N -1.741 69.802 97.899 -12.933 2.783 -3.294 HNBW X12 285
X12 HCJ HCJ H 0 1 N N N -3.754 72.640 98.428 -14.575 4.920 -3.293 HCJ X12 286
X12 HCK HCK H 0 1 N N N -6.345 71.053 98.705 -15.472 2.974 -1.119 HCK X12 287
X12 HCM HCM H 0 1 N N N -6.442 73.524 98.592 -16.907 4.070 -3.580 HCM X12 288
X12 HCMA HCMA H 0 0 N N N -5.626 73.477 96.993 -17.548 2.836 -2.469 HCMA X12 289
X12 HCMB HCMB H 0 0 N N N -7.257 72.750 97.192 -17.270 4.497 -1.891 HCMB X12 290
X12 HOCL HOCL H 0 0 N N N -5.382 71.353 96.112 -14.970 2.553 -3.948 HOCL X12 291
X12 HNCI HNCI H 0 0 N N N -5.529 71.674 100.578 -14.694 5.714 -0.485 HNCI X12 292
X12 HCQ HCQ H 0 1 N N N -2.557 73.259 99.528 -16.623 7.151 0.131 HCQ X12 293
X12 HNCP HNCP H 0 0 N N N -0.790 72.485 100.606 -17.817 8.349 -2.284 HNCP X12 294
X12 HNCB HNCB H 0 0 N N N -1.162 73.196 102.028 -18.541 7.240 -1.279 HNCB X12 295
X12 HCR HCR H 0 1 N N N -3.506 75.340 100.765 -14.569 8.369 -0.650 HCR X12 296
X12 HCRA HCRA H 0 0 N N N -2.215 74.990 101.989 -15.557 9.162 -1.901 HCRA X12 297
X12 HCS HCS H 0 1 N N N -0.866 74.804 99.563 -17.019 10.117 -0.141 HCS X12 298
X12 HCSA HCSA H 0 0 N N N -2.020 76.186 99.311 -16.031 9.325 1.110 HCSA X12 299
X12 HCT HCT H 0 1 N N N -0.114 77.237 100.180 -14.045 10.599 0.349 HCT X12 300
X12 HCTA HCTA H 0 0 N N N -1.162 77.002 101.632 -15.032 11.391 -0.902 HCTA X12 301
X12 HNCU HNCU H 0 0 N N N 1.221 75.302 100.949 -16.272 11.801 1.602 HNCU X12 302
X12 HNCX HNCX H 0 0 N N N -0.234 75.898 104.572 -15.950 13.901 2.678 HNCX X12 303
X12 HNCC HNCC H 0 0 N N N -1.175 76.648 103.272 -14.642 14.869 2.259 HNCC X12 304
X12 HNCW HNCW H 0 0 N N N 2.146 74.512 102.703 -13.395 12.648 -0.132 HNCW X12 305
# [ cut ]
data_WO2
#
_chem_comp.id WO2
_chem_comp.name "OCTADECATUNGSTENYL DIPHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "O62 P2 W18"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2000-01-20
_chem_comp.pdbx_modified_date 2008-10-14
_chem_comp.pdbx_ambiguous_flag Y
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 4363.030
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code WO2
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag Y
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]
data_ZZZ
#
_chem_comp.id ZZZ
_chem_comp.name 6-FORMYLTETRAHYDROPTERIN
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C7 H9 N5 O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms "(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2006-02-21
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 195.179
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ZZZ
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 2CFI
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]