-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy path3NXY_res-renum.pdb
2171 lines (2171 loc) · 172 KB
/
3NXY_res-renum.pdb
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
HEADER OXIDOREDUCTASE 14-JUL-10 3NXY
TITLE PREFERENTIAL SELECTION OF ISOMER BINDING FROM CHIRAL MIXTURES:
TITLE 2 ALERNATE BINDING MODES OBSERVED FRO THE E- AND Z-ISOMERS OF A SERIES
TITLE 3 OF 5-SUBSTITUTED 2,4-DIAMINOFURO[2,3-D]PYRIMIDINES AS TERNARY
TITLE 4 COMPLEXES WITH NADPH AND HUMAN DIHYDROFOLATE REDUCTASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE;
COMPND 3 CHAIN: A;
COMPND 4 EC: 1.5.1.3;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: DHFR, DHFRP1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)
KEYWDS CHIRAL MIXTURES PREFERENTIAL BINDING, OXIDOREDUCTASE
EXPDTA X-RAY DIFFRACTION
AUTHOR V.CODY
REVDAT 1 15-DEC-10 3NXY 0
JRNL AUTH V.CODY,J.PIRAINO,J.PACE,W.LI,A.GANGJEE
JRNL TITL PREFERENTIAL SELECTION OF ISOMER BINDING FROM CHIRAL
JRNL TITL 2 MIXTURES: ALTERNATE BINDING MODES OBSERVED FOR THE E AND Z
JRNL TITL 3 ISOMERS OF A SERIES OF 5-SUBSTITUTED
JRNL TITL 4 2,4-DIAMINOFURO[2,3-D]PYRIMIDINES AS TERNARY COMPLEXES WITH
JRNL TITL 5 NADPH AND HUMAN DIHYDROFOLATE REDUCTASE.
JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 66 1271 2010
JRNL REFN ISSN 0907-4449
JRNL PMID 21123866
JRNL DOI 10.1107/S0907444910035808
REMARK PDB RENUMBERED USING pdb_residue-renumber.py
REMARK 2
REMARK 2 RESOLUTION. 1.90 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.5.0088
REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 53.15
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 3 NUMBER OF REFLECTIONS : 15398
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.217
REMARK 3 R VALUE (WORKING SET) : 0.214
REMARK 3 FREE R VALUE : 0.270
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.900
REMARK 3 FREE R VALUE TEST SET COUNT : 796
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.90
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.95
REMARK 3 REFLECTION IN BIN (WORKING SET) : 1139
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.92
REMARK 3 BIN R VALUE (WORKING SET) : 0.3280
REMARK 3 BIN FREE R VALUE SET COUNT : 42
REMARK 3 BIN FREE R VALUE : 0.3810
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1502
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 83
REMARK 3 SOLVENT ATOMS : 55
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 32.00
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.57
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.00000
REMARK 3 B22 (A**2) : 0.00000
REMARK 3 B33 (A**2) : 0.00000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): NULL
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.172
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.138
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.820
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.942
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.914
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1646 ; 0.022 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 2236 ; 2.097 ; 2.042
REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 189 ; 7.183 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 72 ;33.410 ;24.583
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 293 ;18.890 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 9 ;15.184 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 236 ; 0.136 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 1228 ; 0.010 ; 0.021
REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 941 ; 1.120 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1531 ; 1.918 ; 2.000
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 705 ; 3.055 ; 3.000
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 705 ; 4.422 ; 4.500
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 3NXY COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUL-10.
REMARK 100 THE RCSB ID CODE IS RCSB060418.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 06-DEC-08
REMARK 200 TEMPERATURE (KELVIN) : 200
REMARK 200 PH : 6.9
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : SSRL
REMARK 200 BEAMLINE : BL9-2
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.975
REMARK 200 MONOCHROMATOR : GRAPHITE
REMARK 200 OPTICS : MIRRORS
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15398
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900
REMARK 200 RESOLUTION RANGE LOW (A) : 53.300
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 200 DATA REDUNDANCY : 5.600
REMARK 200 R MERGE (I) : 0.27800
REMARK 200 R SYM (I) : 0.30700
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 5.3000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 5.60
REMARK 200 R MERGE FOR SHELL (I) : 0.03300
REMARK 200 R SYM FOR SHELL (I) : 0.03700
REMARK 200 <I/SIGMA(I)> FOR SHELL : 0.600
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREF
REMARK 200 STARTING MODEL: PDB ENTRY 1U72
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 50.50
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.48
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM K2PO4, 60 % SATURATED AMMONIUM
REMARK 280 SULFATE, 3% V/V ETHANOL, PH 6.9, VAPOR DIFFUSION, HANGING DROP,
REMARK 280 TEMPERATURE 287K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z
REMARK 290 3555 -X+Y,-X,Z
REMARK 290 4555 X+2/3,Y+1/3,Z+1/3
REMARK 290 5555 -Y+2/3,X-Y+1/3,Z+1/3
REMARK 290 6555 -X+Y+2/3,-X+1/3,Z+1/3
REMARK 290 7555 X+1/3,Y+2/3,Z+2/3
REMARK 290 8555 -Y+1/3,X-Y+2/3,Z+2/3
REMARK 290 9555 -X+Y+1/3,-X+2/3,Z+2/3
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 42.21200
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 24.37111
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 25.78267
REMARK 290 SMTRY1 5 -0.500000 -0.866025 0.000000 42.21200
REMARK 290 SMTRY2 5 0.866025 -0.500000 0.000000 24.37111
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 25.78267
REMARK 290 SMTRY1 6 -0.500000 0.866025 0.000000 42.21200
REMARK 290 SMTRY2 6 -0.866025 -0.500000 0.000000 24.37111
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 25.78267
REMARK 290 SMTRY1 7 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 48.74222
REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 51.56533
REMARK 290 SMTRY1 8 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 8 0.866025 -0.500000 0.000000 48.74222
REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 51.56533
REMARK 290 SMTRY1 9 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 9 -0.866025 -0.500000 0.000000 48.74222
REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 51.56533
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O HOH A 198 O HOH A 204 1.61
REMARK 500 CD LYS A 55 O HOH A 203 2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 PRO A 83 156.86 -49.73
REMARK 500 LEU A 105 -8.81 -142.63
REMARK 500 ASP A 110 -99.02 -87.62
REMARK 500 MET A 139 44.28 -97.94
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NDP A 187
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE D2H A 188
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 189
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 190
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3NXO RELATED DB: PDB
REMARK 900 RELATED ID: 3NXR RELATED DB: PDB
REMARK 900 RELATED ID: 3NXT RELATED DB: PDB
REMARK 900 RELATED ID: 3NXV RELATED DB: PDB
REMARK 900 RELATED ID: 3NXX RELATED DB: PDB
REMARK 900 RELATED ID: 3NXY RELATED DB: PDB
REMARK 900 RELATED ID: 3NZ6 RELATED DB: PDB
REMARK 900 RELATED ID: 3NZ9 RELATED DB: PDB
REMARK 900 RELATED ID: 3NZA RELATED DB: PDB
REMARK 900 RELATED ID: 3NZB RELATED DB: PDB
REMARK 900 RELATED ID: 3NZC RELATED DB: PDB
REMARK 900 RELATED ID: 3NZD RELATED DB: PDB
REMARK 900 RELATED ID: 3GYF RELATED DB: PDB
REMARK 900 RELATED ID: 3D7Y RELATED DB: PDB
REMARK 900 RELATED ID: 3D7X RELATED DB: PDB
DBREF 3NXY A 1 186 UNP P00374 DYR_HUMAN 2 187
SEQRES 1 A 186 VAL GLY SER LEU ASN CYS ILE VAL ALA VAL SER GLN ASN
SEQRES 2 A 186 MET GLY ILE GLY LYS ASN GLY ASP LEU PRO TRP PRO PRO
SEQRES 3 A 186 LEU ARG ASN GLU PHE ARG TYR PHE GLN ARG MET THR THR
SEQRES 4 A 186 THR SER SER VAL GLU GLY LYS GLN ASN LEU VAL ILE MET
SEQRES 5 A 186 GLY LYS LYS THR TRP PHE SER ILE PRO GLU LYS ASN ARG
SEQRES 6 A 186 PRO LEU LYS GLY ARG ILE ASN LEU VAL LEU SER ARG GLU
SEQRES 7 A 186 LEU LYS GLU PRO PRO GLN GLY ALA HIS PHE LEU SER ARG
SEQRES 8 A 186 SER LEU ASP ASP ALA LEU LYS LEU THR GLU GLN PRO GLU
SEQRES 9 A 186 LEU ALA ASN LYS VAL ASP MET VAL TRP ILE VAL GLY GLY
SEQRES 10 A 186 SER SER VAL TYR LYS GLU ALA MET ASN HIS PRO GLY HIS
SEQRES 11 A 186 LEU LYS LEU PHE VAL THR ARG ILE MET GLN ASP PHE GLU
SEQRES 12 A 186 SER ASP THR PHE PHE PRO GLU ILE ASP LEU GLU LYS TYR
SEQRES 13 A 186 LYS LEU LEU PRO GLU TYR PRO GLY VAL LEU SER ASP VAL
SEQRES 14 A 186 GLN GLU GLU LYS GLY ILE LYS TYR LYS PHE GLU VAL TYR
SEQRES 15 A 186 GLU LYS ASN ASP
HET NDP A 187 48
HET D2H A 188 25
HET SO4 A 189 5
HET SO4 A 190 5
HETNAM NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
HETNAM 2 NDP PHOSPHATE
HETNAM D2H 5-[(1E,3R)-2-(2-METHOXYPHENYL)-3-METHYLPENT-1-EN-1-
HETNAM 2 D2H YL]FURO[2,3-D]PYRIMIDINE-2,4-DIAMINE
HETNAM SO4 SULFATE ION
FORMUL 2 NDP C21 H30 N7 O17 P3
FORMUL 3 D2H C19 H22 N4 O2
FORMUL 4 SO4 2(O4 S 2-)
FORMUL 6 HOH *55(H2 O)
HELIX 1 1 LEU A 27 THR A 40 1 14
HELIX 2 2 LYS A 54 ILE A 60 1 7
HELIX 3 3 PRO A 61 ARG A 65 5 5
HELIX 4 4 SER A 92 THR A 100 1 9
HELIX 5 5 GLY A 117 ASN A 126 1 10
SHEET 1 A 8 PHE A 88 SER A 90 0
SHEET 2 A 8 ILE A 71 LEU A 75 1 N VAL A 74 O PHE A 88
SHEET 3 A 8 GLN A 47 GLY A 53 1 N VAL A 50 O ILE A 71
SHEET 4 A 8 VAL A 109 ILE A 114 1 O MET A 111 N LEU A 49
SHEET 5 A 8 LEU A 4 SER A 11 1 N ASN A 5 O ILE A 114
SHEET 6 A 8 HIS A 130 ILE A 138 1 O PHE A 134 N CYS A 6
SHEET 7 A 8 ILE A 175 ASN A 185 -1 O LYS A 184 N LEU A 131
SHEET 8 A 8 LYS A 157 LEU A 158 -1 N LYS A 157 O GLU A 183
SHEET 1 B 8 PHE A 88 SER A 90 0
SHEET 2 B 8 ILE A 71 LEU A 75 1 N VAL A 74 O PHE A 88
SHEET 3 B 8 GLN A 47 GLY A 53 1 N VAL A 50 O ILE A 71
SHEET 4 B 8 VAL A 109 ILE A 114 1 O MET A 111 N LEU A 49
SHEET 5 B 8 LEU A 4 SER A 11 1 N ASN A 5 O ILE A 114
SHEET 6 B 8 HIS A 130 ILE A 138 1 O PHE A 134 N CYS A 6
SHEET 7 B 8 ILE A 175 ASN A 185 -1 O LYS A 184 N LEU A 131
SHEET 8 B 8 GLN A 170 GLU A 172 -1 N GLN A 170 O TYR A 177
SHEET 1 C 2 GLY A 15 GLY A 17 0
SHEET 2 C 2 THR A 146 PHE A 147 -1 O THR A 146 N ILE A 16
CISPEP 1 ARG A 65 PRO A 66 0 0.49
CISPEP 2 GLY A 116 GLY A 117 0 3.09
SITE 1 AC1 29 VAL A 8 ALA A 9 ILE A 16 GLY A 20
SITE 2 AC1 29 ASP A 21 LEU A 22 TRP A 24 GLY A 53
SITE 3 AC1 29 LYS A 54 LYS A 55 THR A 56 SER A 59
SITE 4 AC1 29 LEU A 75 SER A 76 ARG A 77 GLU A 78
SITE 5 AC1 29 ARG A 91 SER A 92 VAL A 115 GLY A 116
SITE 6 AC1 29 GLY A 117 SER A 118 SER A 119 VAL A 120
SITE 7 AC1 29 TYR A 121 GLU A 123 THR A 146 D2H A 188
SITE 8 AC1 29 HOH A 203
SITE 1 AC2 13 ILE A 7 VAL A 8 ALA A 9 LEU A 22
SITE 2 AC2 13 GLU A 30 PHE A 31 PHE A 34 SER A 59
SITE 3 AC2 13 VAL A 115 TYR A 121 THR A 136 NDP A 187
SITE 4 AC2 13 HOH A 213
SITE 1 AC3 4 GLU A 143 LEU A 166 SER A 167 ASP A 168
SITE 1 AC4 2 GLU A 172 LYS A 173
CRYST1 84.424 84.424 77.348 90.00 90.00 120.00 H 3 9
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.011845 0.006839 0.000000 0.00000
SCALE2 0.000000 0.013677 0.000000 0.00000
SCALE3 0.000000 0.000000 0.012929 0.00000
ATOM 1 N VAL A 1 16.536 31.681 28.035 1.00 34.12 N
ATOM 2 CA VAL A 1 15.279 30.858 28.050 1.00 33.28 C
ATOM 3 C VAL A 1 14.485 31.338 26.843 1.00 33.19 C
ATOM 4 O VAL A 1 14.589 32.538 26.476 1.00 33.09 O
ATOM 5 CB VAL A 1 14.481 31.029 29.378 1.00 33.85 C
ATOM 6 CG1 VAL A 1 12.919 30.751 29.202 1.00 33.23 C
ATOM 7 CG2 VAL A 1 15.087 30.155 30.477 1.00 33.59 C
ATOM 8 N GLY A 2 13.723 30.429 26.191 1.00 32.59 N
ATOM 9 CA GLY A 2 12.984 30.804 24.967 1.00 29.52 C
ATOM 10 C GLY A 2 11.488 31.204 25.012 1.00 28.31 C
ATOM 11 O GLY A 2 10.993 31.920 25.906 1.00 28.31 O
ATOM 12 N SER A 3 10.769 30.737 23.992 1.00 25.41 N
ATOM 13 CA SER A 3 9.473 31.266 23.733 1.00 22.07 C
ATOM 14 C SER A 3 8.501 30.813 24.821 1.00 19.61 C
ATOM 15 O SER A 3 8.720 29.773 25.463 1.00 18.27 O
ATOM 16 CB SER A 3 9.038 30.887 22.314 1.00 21.57 C
ATOM 17 OG SER A 3 9.346 29.552 22.050 1.00 23.32 O
ATOM 18 N LEU A 4 7.440 31.597 25.028 1.00 17.04 N
ATOM 19 CA LEU A 4 6.269 31.136 25.798 1.00 15.09 C
ATOM 20 C LEU A 4 5.135 30.707 24.837 1.00 14.90 C
ATOM 21 O LEU A 4 4.776 31.461 23.926 1.00 14.51 O
ATOM 22 CB LEU A 4 5.786 32.219 26.815 1.00 14.85 C
ATOM 23 CG LEU A 4 4.704 31.750 27.808 1.00 13.64 C
ATOM 24 CD1 LEU A 4 5.195 30.570 28.628 1.00 16.48 C
ATOM 25 CD2 LEU A 4 4.304 32.904 28.700 1.00 17.48 C
ATOM 26 N ASN A 5 4.560 29.520 25.047 1.00 15.15 N
ATOM 27 CA ASN A 5 3.625 28.901 24.085 1.00 16.40 C
ATOM 28 C ASN A 5 2.517 28.198 24.831 1.00 17.32 C
ATOM 29 O ASN A 5 2.803 27.644 25.904 1.00 16.81 O
ATOM 30 CB ASN A 5 4.366 27.838 23.256 1.00 17.04 C
ATOM 31 CG ASN A 5 5.627 28.387 22.554 1.00 16.28 C
ATOM 32 OD1 ASN A 5 5.538 28.993 21.504 1.00 16.73 O
ATOM 33 ND2 ASN A 5 6.789 28.154 23.139 1.00 12.49 N
ATOM 34 N CYS A 6 1.266 28.244 24.321 1.00 16.44 N
ATOM 35 CA CYS A 6 0.178 27.361 24.836 1.00 17.98 C
ATOM 36 C CYS A 6 -0.076 26.342 23.725 1.00 16.63 C
ATOM 37 O CYS A 6 0.094 26.657 22.573 1.00 17.62 O
ATOM 38 CB CYS A 6 -1.151 28.115 25.092 1.00 16.72 C
ATOM 39 SG CYS A 6 -0.981 29.301 26.421 1.00 20.49 S
ATOM 40 N ILE A 7 -0.468 25.129 24.107 1.00 16.16 N
ATOM 41 CA ILE A 7 -0.914 24.129 23.195 1.00 14.02 C
ATOM 42 C ILE A 7 -2.189 23.519 23.762 1.00 14.28 C
ATOM 43 O ILE A 7 -2.289 23.290 24.965 1.00 15.08 O
ATOM 44 CB ILE A 7 0.185 23.084 22.795 1.00 12.88 C
ATOM 45 CG1 ILE A 7 -0.394 22.143 21.682 1.00 13.56 C
ATOM 46 CG2 ILE A 7 0.868 22.291 24.055 1.00 11.95 C
ATOM 47 CD1 ILE A 7 0.735 21.312 20.933 1.00 13.46 C
ATOM 48 N VAL A 8 -3.155 23.269 22.876 1.00 15.40 N
ATOM 49 CA VAL A 8 -4.507 22.786 23.268 1.00 14.35 C
ATOM 50 C VAL A 8 -5.162 22.003 22.110 1.00 15.58 C
ATOM 51 O VAL A 8 -4.864 22.248 20.967 1.00 16.29 O
ATOM 52 CB VAL A 8 -5.456 23.936 23.748 1.00 13.68 C
ATOM 53 CG1 VAL A 8 -5.838 24.961 22.613 1.00 10.88 C
ATOM 54 CG2 VAL A 8 -6.725 23.298 24.344 1.00 11.77 C
ATOM 55 N ALA A 9 -5.993 21.027 22.410 1.00 16.05 N
ATOM 56 CA ALA A 9 -6.917 20.545 21.399 1.00 18.61 C
ATOM 57 C ALA A 9 -8.326 20.858 21.887 1.00 19.00 C
ATOM 58 O ALA A 9 -8.627 20.647 23.048 1.00 20.09 O
ATOM 59 CB ALA A 9 -6.718 19.043 21.166 1.00 17.35 C
ATOM 60 N VAL A 10 -9.191 21.387 21.020 1.00 20.33 N
ATOM 61 CA VAL A 10 -10.462 21.927 21.491 1.00 20.83 C
ATOM 62 C VAL A 10 -11.565 21.687 20.440 1.00 20.70 C
ATOM 63 O VAL A 10 -11.334 21.843 19.256 1.00 21.38 O
ATOM 64 CB VAL A 10 -10.335 23.447 21.845 1.00 21.39 C
ATOM 65 CG1 VAL A 10 -9.928 24.282 20.641 1.00 22.00 C
ATOM 66 CG2 VAL A 10 -11.623 23.986 22.345 1.00 22.77 C
ATOM 67 N SER A 11 -12.757 21.297 20.897 1.00 19.71 N
ATOM 68 CA SER A 11 -13.885 20.980 20.030 1.00 18.35 C
ATOM 69 C SER A 11 -14.574 22.257 19.668 1.00 18.72 C
ATOM 70 O SER A 11 -14.224 23.381 20.159 1.00 17.73 O
ATOM 71 CB SER A 11 -14.873 20.063 20.752 1.00 18.56 C
ATOM 72 OG SER A 11 -15.335 20.709 21.942 1.00 15.21 O
ATOM 73 N GLN A 12 -15.551 22.108 18.796 1.00 18.47 N
ATOM 74 CA GLN A 12 -16.275 23.258 18.305 1.00 20.39 C
ATOM 75 C GLN A 12 -16.968 24.071 19.376 1.00 20.46 C
ATOM 76 O GLN A 12 -17.042 25.254 19.239 1.00 21.91 O
ATOM 77 CB GLN A 12 -17.322 22.862 17.261 1.00 20.29 C
ATOM 78 CG GLN A 12 -16.793 23.020 15.860 1.00 28.56 C
ATOM 79 CD GLN A 12 -17.693 22.329 14.856 1.00 33.72 C
ATOM 80 OE1 GLN A 12 -17.265 22.041 13.733 1.00 40.41 O
ATOM 81 NE2 GLN A 12 -18.937 22.063 15.250 1.00 30.27 N
ATOM 82 N ASN A 13 -17.514 23.426 20.402 1.00 21.25 N
ATOM 83 CA ASN A 13 -18.222 24.113 21.475 1.00 21.07 C
ATOM 84 C ASN A 13 -17.248 24.577 22.586 1.00 20.97 C
ATOM 85 O ASN A 13 -17.631 24.807 23.720 1.00 19.72 O
ATOM 86 CB ASN A 13 -19.345 23.211 22.033 1.00 21.34 C
ATOM 87 CG ASN A 13 -18.851 21.834 22.528 1.00 20.63 C
ATOM 88 OD1 ASN A 13 -18.115 21.091 21.854 1.00 19.50 O
ATOM 89 ND2 ASN A 13 -19.328 21.470 23.696 1.00 19.66 N
ATOM 90 N MET A 14 -15.971 24.682 22.204 1.00 20.70 N
ATOM 91 CA MET A 14 -14.863 25.186 23.053 1.00 20.37 C
ATOM 92 C MET A 14 -14.375 24.208 24.107 1.00 20.15 C
ATOM 93 O MET A 14 -13.629 24.613 24.993 1.00 19.43 O
ATOM 94 CB MET A 14 -15.175 26.550 23.677 1.00 20.07 C
ATOM 95 CG MET A 14 -15.343 27.663 22.664 1.00 20.87 C
ATOM 96 SD MET A 14 -13.977 27.549 21.481 1.00 27.77 S
ATOM 97 CE MET A 14 -12.671 28.390 22.402 1.00 26.04 C
ATOM 98 N GLY A 15 -14.798 22.942 24.036 1.00 18.53 N
ATOM 99 CA GLY A 15 -14.456 21.992 25.110 1.00 18.91 C
ATOM 100 C GLY A 15 -13.063 21.357 25.093 1.00 18.85 C
ATOM 101 O GLY A 15 -12.597 20.888 24.041 1.00 19.00 O
ATOM 102 N ILE A 16 -12.414 21.296 26.262 1.00 18.34 N
ATOM 103 CA ILE A 16 -11.096 20.651 26.359 1.00 17.82 C
ATOM 104 C ILE A 16 -11.075 19.364 27.219 1.00 16.86 C
ATOM 105 O ILE A 16 -10.216 18.532 27.037 1.00 15.42 O
ATOM 106 CB ILE A 16 -9.977 21.628 26.842 1.00 17.78 C
ATOM 107 CG1 ILE A 16 -10.258 22.124 28.269 1.00 17.55 C
ATOM 108 CG2 ILE A 16 -9.809 22.818 25.823 1.00 16.48 C
ATOM 109 CD1 ILE A 16 -9.075 22.803 28.994 1.00 17.60 C
ATOM 110 N GLY A 17 -12.069 19.155 28.071 1.00 15.44 N
ATOM 111 CA GLY A 17 -12.021 17.991 28.915 1.00 14.76 C
ATOM 112 C GLY A 17 -13.401 17.598 29.345 1.00 15.36 C
ATOM 113 O GLY A 17 -14.314 18.382 29.253 1.00 14.64 O
ATOM 114 N LYS A 18 -13.537 16.359 29.785 1.00 15.97 N
ATOM 115 CA LYS A 18 -14.767 15.895 30.417 1.00 17.04 C
ATOM 116 C LYS A 18 -14.265 14.939 31.472 1.00 18.58 C
ATOM 117 O LYS A 18 -13.755 13.886 31.109 1.00 19.38 O
ATOM 118 CB LYS A 18 -15.632 15.075 29.447 1.00 15.89 C
ATOM 119 CG LYS A 18 -16.971 14.593 30.116 1.00 20.74 C
ATOM 120 CD LYS A 18 -17.944 13.952 29.111 1.00 24.06 C
ATOM 121 CE LYS A 18 -17.513 12.540 28.783 1.00 25.77 C
ATOM 122 NZ LYS A 18 -18.492 11.660 27.982 1.00 26.68 N
ATOM 123 N ASN A 19 -14.387 15.318 32.748 1.00 20.41 N
ATOM 124 CA ASN A 19 -14.000 14.474 33.905 1.00 21.87 C
ATOM 125 C ASN A 19 -12.574 13.932 33.793 1.00 22.60 C
ATOM 126 O ASN A 19 -12.317 12.742 34.101 1.00 22.78 O
ATOM 127 CB ASN A 19 -15.003 13.310 34.116 1.00 21.28 C
ATOM 128 CG ASN A 19 -16.387 13.774 34.560 1.00 21.73 C
ATOM 129 OD1 ASN A 19 -16.541 14.612 35.485 1.00 19.96 O
ATOM 130 ND2 ASN A 19 -17.416 13.200 33.929 1.00 19.32 N
ATOM 131 N GLY A 20 -11.650 14.800 33.371 1.00 22.83 N
ATOM 132 CA GLY A 20 -10.228 14.480 33.478 1.00 23.22 C
ATOM 133 C GLY A 20 -9.758 13.626 32.326 1.00 22.80 C
ATOM 134 O GLY A 20 -8.704 12.990 32.379 1.00 24.35 O
ATOM 135 N ASP A 21 -10.562 13.592 31.284 1.00 22.43 N
ATOM 136 CA ASP A 21 -10.242 12.859 30.107 1.00 23.02 C
ATOM 137 C ASP A 21 -10.563 13.778 28.938 1.00 22.73 C
ATOM 138 O ASP A 21 -11.119 14.851 29.151 1.00 22.78 O
ATOM 139 CB ASP A 21 -11.084 11.607 30.046 1.00 23.43 C
ATOM 140 CG ASP A 21 -10.348 10.463 29.432 1.00 27.39 C
ATOM 141 OD1 ASP A 21 -9.515 10.717 28.516 1.00 26.84 O
ATOM 142 OD2 ASP A 21 -10.592 9.309 29.895 1.00 33.47 O
ATOM 143 N LEU A 22 -10.201 13.357 27.730 1.00 21.70 N
ATOM 144 CA LEU A 22 -10.511 14.146 26.543 1.00 22.44 C
ATOM 145 C LEU A 22 -11.993 14.004 26.170 1.00 21.96 C
ATOM 146 O LEU A 22 -12.576 12.916 26.362 1.00 22.94 O
ATOM 147 CB LEU A 22 -9.550 13.839 25.363 1.00 21.98 C
ATOM 148 CG LEU A 22 -8.051 14.278 25.507 1.00 20.57 C
ATOM 149 CD1 LEU A 22 -7.349 14.033 24.222 1.00 24.18 C
ATOM 150 CD2 LEU A 22 -7.817 15.732 25.886 1.00 22.27 C
ATOM 151 N PRO A 23 -12.624 15.101 25.675 1.00 21.20 N
ATOM 152 CA PRO A 23 -14.024 14.943 25.265 1.00 21.02 C
ATOM 153 C PRO A 23 -14.248 13.866 24.211 1.00 20.81 C
ATOM 154 O PRO A 23 -15.318 13.238 24.192 1.00 18.95 O
ATOM 155 CB PRO A 23 -14.393 16.343 24.750 1.00 19.87 C
ATOM 156 CG PRO A 23 -13.539 17.238 25.667 1.00 18.38 C
ATOM 157 CD PRO A 23 -12.222 16.524 25.640 1.00 21.18 C
ATOM 158 N TRP A 24 -13.255 13.687 23.339 1.00 20.85 N
ATOM 159 CA TRP A 24 -13.364 12.844 22.136 1.00 20.96 C
ATOM 160 C TRP A 24 -12.607 11.575 22.386 1.00 21.30 C
ATOM 161 O TRP A 24 -11.778 11.500 23.287 1.00 22.14 O
ATOM 162 CB TRP A 24 -12.779 13.593 20.888 1.00 20.98 C
ATOM 163 CG TRP A 24 -11.513 14.361 21.250 1.00 19.77 C
ATOM 164 CD1 TRP A 24 -10.232 13.882 21.313 1.00 20.56 C
ATOM 165 CD2 TRP A 24 -11.472 15.720 21.725 1.00 20.25 C
ATOM 166 NE1 TRP A 24 -9.369 14.894 21.761 1.00 22.24 N
ATOM 167 CE2 TRP A 24 -10.110 16.028 22.018 1.00 22.84 C
ATOM 168 CE3 TRP A 24 -12.448 16.707 21.904 1.00 16.58 C
ATOM 169 CZ2 TRP A 24 -9.703 17.301 22.512 1.00 21.62 C
ATOM 170 CZ3 TRP A 24 -12.045 17.986 22.398 1.00 22.07 C
ATOM 171 CH2 TRP A 24 -10.676 18.254 22.701 1.00 22.16 C
ATOM 172 N PRO A 25 -12.875 10.554 21.590 1.00 21.74 N
ATOM 173 CA PRO A 25 -12.083 9.340 21.723 1.00 22.57 C
ATOM 174 C PRO A 25 -10.609 9.594 21.350 1.00 23.06 C
ATOM 175 O PRO A 25 -10.309 10.610 20.734 1.00 23.42 O
ATOM 176 CB PRO A 25 -12.723 8.374 20.739 1.00 23.49 C
ATOM 177 CG PRO A 25 -13.919 8.982 20.248 1.00 23.88 C
ATOM 178 CD PRO A 25 -14.012 10.423 20.665 1.00 21.94 C
ATOM 179 N PRO A 26 -9.696 8.704 21.761 1.00 23.30 N
ATOM 180 CA PRO A 26 -8.265 8.904 21.433 1.00 24.15 C
ATOM 181 C PRO A 26 -7.964 9.118 19.942 1.00 24.41 C
ATOM 182 O PRO A 26 -8.405 8.335 19.080 1.00 24.45 O
ATOM 183 CB PRO A 26 -7.592 7.627 21.977 1.00 25.22 C
ATOM 184 CG PRO A 26 -8.540 7.155 23.081 1.00 23.19 C
ATOM 185 CD PRO A 26 -9.916 7.588 22.709 1.00 22.36 C
ATOM 186 N LEU A 27 -7.224 10.188 19.651 1.00 24.24 N
ATOM 187 CA LEU A 27 -6.781 10.516 18.312 1.00 23.88 C
ATOM 188 C LEU A 27 -5.249 10.381 18.330 1.00 25.07 C
ATOM 189 O LEU A 27 -4.540 11.263 18.827 1.00 25.01 O
ATOM 190 CB LEU A 27 -7.237 11.936 17.932 1.00 23.48 C
ATOM 191 CG LEU A 27 -8.747 12.247 18.061 1.00 24.05 C
ATOM 192 CD1 LEU A 27 -9.100 13.693 17.873 1.00 23.65 C
ATOM 193 CD2 LEU A 27 -9.579 11.488 17.087 1.00 22.09 C
ATOM 194 N ARG A 28 -4.764 9.244 17.829 1.00 24.74 N
ATOM 195 CA ARG A 28 -3.388 8.789 18.023 1.00 26.24 C
ATOM 196 C ARG A 28 -2.372 9.746 17.445 1.00 25.10 C
ATOM 197 O ARG A 28 -1.388 10.077 18.091 1.00 26.29 O
ATOM 198 CB ARG A 28 -3.156 7.376 17.438 1.00 27.38 C
ATOM 199 CG ARG A 28 -3.213 6.254 18.460 1.00 33.97 C
ATOM 200 CD ARG A 28 -4.592 5.523 18.466 1.00 45.18 C
ATOM 201 NE ARG A 28 -5.109 5.276 19.826 1.00 51.30 N
ATOM 202 CZ ARG A 28 -6.133 4.465 20.142 1.00 54.14 C
ATOM 203 NH1 ARG A 28 -6.486 4.346 21.429 1.00 52.86 N
ATOM 204 NH2 ARG A 28 -6.799 3.772 19.199 1.00 52.53 N
ATOM 205 N ASN A 29 -2.616 10.216 16.242 1.00 24.81 N
ATOM 206 CA ASN A 29 -1.688 11.158 15.582 1.00 23.92 C
ATOM 207 C ASN A 29 -1.751 12.588 16.123 1.00 22.95 C
ATOM 208 O ASN A 29 -0.775 13.345 16.041 1.00 23.60 O
ATOM 209 CB ASN A 29 -1.971 11.146 14.090 1.00 24.63 C
ATOM 210 CG ASN A 29 -1.540 9.822 13.439 1.00 25.88 C
ATOM 211 OD1 ASN A 29 -0.701 9.111 13.968 1.00 22.30 O
ATOM 212 ND2 ASN A 29 -2.118 9.506 12.326 1.00 24.48 N
ATOM 213 N GLU A 30 -2.935 12.952 16.608 1.00 21.46 N
ATOM 214 CA GLU A 30 -3.160 14.245 17.278 1.00 19.96 C
ATOM 215 C GLU A 30 -2.293 14.235 18.524 1.00 18.97 C
ATOM 216 O GLU A 30 -1.511 15.152 18.747 1.00 16.85 O
ATOM 217 CB GLU A 30 -4.658 14.452 17.597 1.00 18.62 C
ATOM 218 CG GLU A 30 -5.097 15.938 17.697 1.00 17.88 C
ATOM 219 CD GLU A 30 -4.433 16.708 18.885 1.00 20.19 C
ATOM 220 OE1 GLU A 30 -3.894 17.849 18.673 1.00 12.69 O
ATOM 221 OE2 GLU A 30 -4.436 16.168 20.010 1.00 15.57 O
ATOM 222 N PHE A 31 -2.393 13.169 19.317 1.00 19.14 N
ATOM 223 CA PHE A 31 -1.508 13.051 20.397 1.00 19.83 C
ATOM 224 C PHE A 31 -0.018 13.013 19.994 1.00 20.50 C
ATOM 225 O PHE A 31 0.816 13.682 20.648 1.00 20.12 O
ATOM 226 CB PHE A 31 -1.823 11.864 21.293 1.00 20.34 C
ATOM 227 CG PHE A 31 -1.011 11.901 22.557 1.00 21.14 C
ATOM 228 CD1 PHE A 31 -1.137 12.995 23.433 1.00 21.69 C
ATOM 229 CD2 PHE A 31 -0.086 10.904 22.846 1.00 21.10 C
ATOM 230 CE1 PHE A 31 -0.360 13.079 24.574 1.00 21.76 C
ATOM 231 CE2 PHE A 31 0.674 10.968 23.992 1.00 23.10 C
ATOM 232 CZ PHE A 31 0.540 12.049 24.871 1.00 20.64 C
ATOM 233 N ARG A 32 0.358 12.226 18.993 1.00 21.06 N
ATOM 234 CA ARG A 32 1.773 12.320 18.484 1.00 23.03 C
ATOM 235 C ARG A 32 2.201 13.760 18.146 1.00 20.83 C
ATOM 236 O ARG A 32 3.345 14.145 18.312 1.00 21.69 O
ATOM 237 CB ARG A 32 1.990 11.419 17.270 1.00 23.76 C
ATOM 238 CG ARG A 32 1.803 9.945 17.656 1.00 30.64 C
ATOM 239 CD ARG A 32 2.470 8.896 16.694 1.00 39.62 C
ATOM 240 NE ARG A 32 2.210 7.566 17.274 1.00 47.54 N
ATOM 241 CZ ARG A 32 1.207 6.758 16.904 1.00 51.63 C
ATOM 242 NH1 ARG A 32 1.004 5.584 17.520 1.00 53.25 N
ATOM 243 NH2 ARG A 32 0.413 7.113 15.897 1.00 51.42 N
ATOM 244 N TYR A 33 1.262 14.552 17.665 1.00 20.03 N
ATOM 245 CA TYR A 33 1.580 15.924 17.313 1.00 18.96 C
ATOM 246 C TYR A 33 1.916 16.731 18.556 1.00 17.96 C
ATOM 247 O TYR A 33 2.899 17.501 18.574 1.00 17.46 O
ATOM 248 CB TYR A 33 0.385 16.562 16.601 1.00 19.12 C
ATOM 249 CG TYR A 33 0.483 18.083 16.420 1.00 17.93 C
ATOM 250 CD1 TYR A 33 -0.236 18.967 17.255 1.00 17.36 C
ATOM 251 CD2 TYR A 33 1.291 18.634 15.417 1.00 16.77 C
ATOM 252 CE1 TYR A 33 -0.161 20.344 17.075 1.00 10.80 C
ATOM 253 CE2 TYR A 33 1.356 20.027 15.242 1.00 16.71 C
ATOM 254 CZ TYR A 33 0.618 20.845 16.057 1.00 13.93 C
ATOM 255 OH TYR A 33 0.679 22.216 15.868 1.00 14.59 O
ATOM 256 N PHE A 34 1.073 16.602 19.576 1.00 17.41 N
ATOM 257 CA PHE A 34 1.325 17.240 20.865 1.00 17.96 C
ATOM 258 C PHE A 34 2.709 16.845 21.377 1.00 17.75 C
ATOM 259 O PHE A 34 3.450 17.679 21.928 1.00 16.30 O
ATOM 260 CB PHE A 34 0.267 16.739 21.930 1.00 18.48 C
ATOM 261 CG PHE A 34 0.628 17.111 23.364 1.00 19.18 C
ATOM 262 CD1 PHE A 34 0.300 18.366 23.864 1.00 16.00 C
ATOM 263 CD2 PHE A 34 1.288 16.188 24.226 1.00 18.93 C
ATOM 264 CE1 PHE A 34 0.625 18.735 25.155 1.00 17.77 C
ATOM 265 CE2 PHE A 34 1.631 16.554 25.540 1.00 18.04 C
ATOM 266 CZ PHE A 34 1.291 17.829 26.016 1.00 17.09 C
ATOM 267 N GLN A 35 3.011 15.545 21.279 1.00 18.01 N
ATOM 268 CA GLN A 35 4.276 14.980 21.818 1.00 18.77 C
ATOM 269 C GLN A 35 5.467 15.639 21.106 1.00 19.51 C
ATOM 270 O GLN A 35 6.414 16.127 21.758 1.00 19.22 O
ATOM 271 CB GLN A 35 4.345 13.474 21.582 1.00 17.79 C
ATOM 272 CG GLN A 35 3.379 12.656 22.459 1.00 18.78 C
ATOM 273 CD GLN A 35 3.847 12.539 23.894 1.00 23.51 C
ATOM 274 OE1 GLN A 35 4.091 13.537 24.568 1.00 23.99 O
ATOM 275 NE2 GLN A 35 3.962 11.300 24.387 1.00 26.13 N
ATOM 276 N ARG A 36 5.393 15.655 19.783 1.00 20.00 N
ATOM 277 CA ARG A 36 6.444 16.229 18.901 1.00 19.97 C
ATOM 278 C ARG A 36 6.636 17.727 19.103 1.00 19.73 C
ATOM 279 O ARG A 36 7.780 18.189 19.177 1.00 17.74 O
ATOM 280 CB ARG A 36 6.078 15.994 17.431 1.00 20.76 C
ATOM 281 CG ARG A 36 7.097 16.591 16.424 1.00 21.97 C
ATOM 282 CD ARG A 36 6.909 15.994 15.045 1.00 23.55 C
ATOM 283 NE ARG A 36 5.576 16.293 14.504 1.00 20.63 N
ATOM 284 CZ ARG A 36 5.256 17.430 13.897 1.00 21.60 C
ATOM 285 NH1 ARG A 36 6.171 18.395 13.759 1.00 18.70 N
ATOM 286 NH2 ARG A 36 4.013 17.611 13.430 1.00 23.38 N
ATOM 287 N MET A 37 5.527 18.491 19.153 1.00 19.71 N
ATOM 288 CA MET A 37 5.606 19.957 19.285 1.00 18.16 C
ATOM 289 C MET A 37 6.241 20.343 20.620 1.00 19.02 C
ATOM 290 O MET A 37 7.082 21.248 20.673 1.00 16.99 O
ATOM 291 CB MET A 37 4.243 20.690 19.104 1.00 18.54 C
ATOM 292 CG MET A 37 3.694 20.553 17.718 1.00 19.13 C
ATOM 293 SD MET A 37 4.830 21.095 16.401 1.00 23.75 S
ATOM 294 CE MET A 37 4.911 22.849 16.843 1.00 21.97 C
ATOM 295 N THR A 38 5.829 19.659 21.704 1.00 18.41 N
ATOM 296 CA THR A 38 6.259 20.044 23.023 1.00 17.70 C
ATOM 297 C THR A 38 7.661 19.535 23.343 1.00 18.02 C
ATOM 298 O THR A 38 8.362 20.184 24.098 1.00 16.40 O
ATOM 299 CB THR A 38 5.282 19.632 24.181 1.00 18.96 C
ATOM 300 OG1 THR A 38 5.093 18.187 24.167 1.00 17.27 O
ATOM 301 CG2 THR A 38 3.944 20.334 24.046 1.00 16.99 C
ATOM 302 N THR A 39 8.059 18.410 22.761 1.00 18.69 N
ATOM 303 CA THR A 39 9.394 17.836 22.975 1.00 21.75 C
ATOM 304 C THR A 39 10.482 18.500 22.160 1.00 22.78 C
ATOM 305 O THR A 39 11.568 18.733 22.682 1.00 26.32 O
ATOM 306 CB THR A 39 9.420 16.344 22.670 1.00 21.49 C
ATOM 307 OG1 THR A 39 8.364 15.746 23.414 1.00 20.80 O
ATOM 308 CG2 THR A 39 10.770 15.704 23.111 1.00 21.42 C
ATOM 309 N THR A 40 10.186 18.874 20.927 1.00 24.73 N
ATOM 310 CA THR A 40 11.223 19.333 19.973 1.00 25.89 C
ATOM 311 C THR A 40 11.865 20.687 20.368 1.00 27.32 C
ATOM 312 O THR A 40 11.209 21.720 20.409 1.00 24.57 O
ATOM 313 CB THR A 40 10.690 19.361 18.557 1.00 26.47 C
ATOM 314 OG1 THR A 40 10.139 18.074 18.278 1.00 27.62 O
ATOM 315 CG2 THR A 40 11.843 19.636 17.536 1.00 24.81 C
ATOM 316 N SER A 41 13.148 20.632 20.716 1.00 29.61 N
ATOM 317 CA SER A 41 13.917 21.823 21.020 1.00 33.50 C
ATOM 318 C SER A 41 15.005 21.963 19.953 1.00 35.91 C
ATOM 319 O SER A 41 15.720 20.988 19.640 1.00 35.51 O
ATOM 320 CB SER A 41 14.557 21.702 22.410 1.00 33.20 C
ATOM 321 OG SER A 41 15.281 22.877 22.749 1.00 32.96 O
ATOM 322 N SER A 42 15.117 23.169 19.400 1.00 38.91 N
ATOM 323 CA SER A 42 16.242 23.501 18.493 1.00 41.70 C
ATOM 324 C SER A 42 17.596 23.658 19.267 1.00 42.33 C
ATOM 325 O SER A 42 18.581 22.958 18.956 1.00 42.84 O
ATOM 326 CB SER A 42 15.897 24.718 17.585 1.00 42.62 C
ATOM 327 OG SER A 42 14.965 25.644 18.187 1.00 44.04 O
ATOM 328 N VAL A 43 17.602 24.507 20.307 1.00 42.11 N
ATOM 329 CA VAL A 43 18.799 24.793 21.124 1.00 41.78 C
ATOM 330 C VAL A 43 19.421 23.509 21.694 1.00 42.16 C
ATOM 331 O VAL A 43 18.785 22.799 22.498 1.00 41.98 O
ATOM 332 CB VAL A 43 18.510 25.837 22.259 1.00 41.79 C
ATOM 333 CG1 VAL A 43 19.836 26.423 22.826 1.00 41.07 C
ATOM 334 CG2 VAL A 43 17.620 26.980 21.737 1.00 41.73 C
ATOM 335 N GLU A 44 20.644 23.197 21.249 1.00 42.25 N
ATOM 336 CA GLU A 44 21.317 21.930 21.633 1.00 41.78 C
ATOM 337 C GLU A 44 21.717 21.960 23.109 1.00 39.94 C
ATOM 338 O GLU A 44 22.142 23.019 23.632 1.00 39.48 O
ATOM 339 CB GLU A 44 22.479 21.553 20.663 1.00 43.09 C
ATOM 340 CG GLU A 44 23.845 21.057 21.291 1.00 46.78 C
ATOM 341 CD GLU A 44 23.741 19.787 22.209 1.00 51.62 C
ATOM 342 OE1 GLU A 44 22.868 18.893 21.984 1.00 52.60 O
ATOM 343 OE2 GLU A 44 24.549 19.699 23.175 1.00 51.94 O
ATOM 344 N GLY A 45 21.505 20.809 23.765 1.00 37.64 N
ATOM 345 CA GLY A 45 21.741 20.635 25.196 1.00 35.42 C
ATOM 346 C GLY A 45 20.727 21.403 26.049 1.00 33.96 C
ATOM 347 O GLY A 45 21.039 21.841 27.169 1.00 33.68 O
ATOM 348 N LYS A 46 19.522 21.593 25.507 1.00 30.82 N
ATOM 349 CA LYS A 46 18.431 22.128 26.294 1.00 29.24 C
ATOM 350 C LYS A 46 17.212 21.235 26.118 1.00 27.79 C
ATOM 351 O LYS A 46 17.176 20.373 25.231 1.00 26.93 O
ATOM 352 CB LYS A 46 18.133 23.592 25.932 1.00 28.76 C
ATOM 353 CG LYS A 46 19.229 24.607 26.308 1.00 30.29 C
ATOM 354 CD LYS A 46 18.653 26.033 26.330 1.00 31.31 C
ATOM 355 CE LYS A 46 19.716 27.072 26.625 1.00 36.26 C
ATOM 356 NZ LYS A 46 19.141 28.295 27.294 1.00 37.17 N
ATOM 357 N GLN A 47 16.230 21.403 27.004 1.00 26.24 N
ATOM 358 CA GLN A 47 14.962 20.669 26.917 1.00 24.58 C
ATOM 359 C GLN A 47 13.883 21.703 26.961 1.00 23.06 C
ATOM 360 O GLN A 47 14.069 22.748 27.572 1.00 21.74 O
ATOM 361 CB GLN A 47 14.763 19.767 28.144 1.00 24.30 C
ATOM 362 CG GLN A 47 15.593 18.512 28.078 1.00 27.99 C
ATOM 363 CD GLN A 47 14.955 17.274 28.757 1.00 28.62 C
ATOM 364 OE1 GLN A 47 14.077 17.382 29.608 1.00 24.22 O
ATOM 365 NE2 GLN A 47 15.435 16.077 28.358 1.00 31.89 N
ATOM 366 N ASN A 48 12.744 21.406 26.359 1.00 21.93 N
ATOM 367 CA ASN A 48 11.557 22.202 26.653 1.00 21.06 C
ATOM 368 C ASN A 48 11.014 21.994 28.085 1.00 20.50 C
ATOM 369 O ASN A 48 11.271 20.955 28.765 1.00 19.30 O
ATOM 370 CB ASN A 48 10.502 22.000 25.575 1.00 21.45 C
ATOM 371 CG ASN A 48 10.953 22.502 24.228 1.00 21.21 C
ATOM 372 OD1 ASN A 48 11.862 23.313 24.118 1.00 20.19 O
ATOM 373 ND2 ASN A 48 10.292 22.021 23.186 1.00 23.30 N
ATOM 374 N LEU A 49 10.358 23.028 28.604 1.00 18.84 N
ATOM 375 CA LEU A 49 9.656 22.867 29.856 1.00 18.93 C
ATOM 376 C LEU A 49 8.154 22.788 29.603 1.00 18.92 C
ATOM 377 O LEU A 49 7.628 23.494 28.734 1.00 21.16 O
ATOM 378 CB LEU A 49 9.970 24.030 30.823 1.00 19.80 C
ATOM 379 CG LEU A 49 9.122 24.165 32.112 1.00 18.70 C
ATOM 380 CD1 LEU A 49 9.685 23.385 33.278 1.00 18.59 C
ATOM 381 CD2 LEU A 49 9.010 25.584 32.561 1.00 22.31 C
ATOM 382 N VAL A 50 7.443 21.964 30.355 1.00 17.45 N
ATOM 383 CA VAL A 50 5.973 21.952 30.249 1.00 17.00 C
ATOM 384 C VAL A 50 5.460 22.338 31.582 1.00 16.01 C
ATOM 385 O VAL A 50 5.976 21.854 32.614 1.00 15.48 O
ATOM 386 CB VAL A 50 5.332 20.597 29.809 1.00 14.69 C
ATOM 387 CG1 VAL A 50 5.748 20.303 28.451 1.00 20.06 C
ATOM 388 CG2 VAL A 50 5.715 19.442 30.705 1.00 16.63 C
ATOM 389 N ILE A 51 4.456 23.209 31.533 1.00 15.77 N
ATOM 390 CA ILE A 51 3.770 23.753 32.679 1.00 15.45 C
ATOM 391 C ILE A 51 2.277 23.347 32.599 1.00 16.20 C
ATOM 392 O ILE A 51 1.608 23.620 31.605 1.00 16.30 O
ATOM 393 CB ILE A 51 3.929 25.341 32.748 1.00 16.57 C
ATOM 394 CG1 ILE A 51 5.388 25.795 32.966 1.00 14.89 C
ATOM 395 CG2 ILE A 51 3.064 25.901 33.870 1.00 11.76 C
ATOM 396 CD1 ILE A 51 5.514 27.353 33.027 1.00 18.82 C
ATOM 397 N MET A 52 1.768 22.680 33.641 1.00 16.11 N
ATOM 398 CA MET A 52 0.369 22.333 33.699 1.00 17.78 C
ATOM 399 C MET A 52 -0.165 22.523 35.089 1.00 17.11 C
ATOM 400 O MET A 52 0.591 22.425 36.096 1.00 19.09 O
ATOM 401 CB MET A 52 0.224 20.848 33.313 1.00 17.88 C
ATOM 402 CG MET A 52 0.842 19.836 34.355 1.00 16.14 C
ATOM 403 SD MET A 52 1.189 18.305 33.500 1.00 20.91 S
ATOM 404 CE MET A 52 2.843 18.769 32.768 1.00 10.75 C
ATOM 405 N GLY A 53 -1.465 22.747 35.192 1.00 17.34 N
ATOM 406 CA GLY A 53 -2.196 22.688 36.467 1.00 17.09 C
ATOM 407 C GLY A 53 -2.194 21.300 37.085 1.00 17.57 C
ATOM 408 O GLY A 53 -1.873 20.322 36.400 1.00 18.63 O
ATOM 409 N LYS A 54 -2.561 21.187 38.363 1.00 17.07 N
ATOM 410 CA LYS A 54 -2.557 19.880 39.089 1.00 17.23 C
ATOM 411 C LYS A 54 -3.487 18.795 38.451 1.00 17.26 C
ATOM 412 O LYS A 54 -3.066 17.676 38.219 1.00 15.62 O
ATOM 413 CB LYS A 54 -3.005 20.084 40.516 1.00 18.21 C
ATOM 414 CG LYS A 54 -2.839 18.852 41.381 1.00 18.70 C
ATOM 415 CD LYS A 54 -3.361 19.166 42.770 1.00 23.60 C
ATOM 416 CE LYS A 54 -4.670 19.918 42.700 1.00 19.78 C
ATOM 417 NZ LYS A 54 -5.246 20.063 44.049 1.00 20.08 N
ATOM 418 N ALYS A 55 -4.749 19.171 38.219 0.50 17.19 N
ATOM 419 N BLYS A 55 -4.740 19.172 38.182 0.50 17.48 N
ATOM 420 CA ALYS A 55 -5.711 18.321 37.506 0.50 16.80 C
ATOM 421 CA BLYS A 55 -5.723 18.304 37.502 0.50 17.22 C
ATOM 422 C ALYS A 55 -5.107 17.753 36.232 0.50 16.58 C
ATOM 423 C BLYS A 55 -5.290 17.813 36.114 0.50 17.00 C
ATOM 424 O ALYS A 55 -5.178 16.560 35.998 0.50 16.95 O
ATOM 425 O BLYS A 55 -5.669 16.736 35.668 0.50 17.38 O
ATOM 426 CB ALYS A 55 -6.973 19.104 37.163 0.50 16.46 C
ATOM 427 CB BLYS A 55 -7.069 19.024 37.436 0.50 17.25 C
ATOM 428 CG ALYS A 55 -8.244 18.285 37.283 0.50 15.03 C
ATOM 429 CG BLYS A 55 -7.746 19.119 38.789 0.50 16.02 C
ATOM 430 CD ALYS A 55 -9.213 18.594 36.142 0.50 10.94 C
ATOM 431 CD BLYS A 55 -9.066 19.822 38.710 0.50 16.75 C
ATOM 432 CE ALYS A 55 -10.688 18.380 36.527 0.50 9.31 C
ATOM 433 CE BLYS A 55 -8.885 21.300 38.961 0.50 19.05 C
ATOM 434 NZ ALYS A 55 -11.543 18.709 35.378 0.50 7.95 N
ATOM 435 NZ BLYS A 55 -9.549 22.180 37.924 0.50 24.09 N
ATOM 436 N THR A 56 -4.503 18.612 35.413 1.00 16.78 N
ATOM 437 CA THR A 56 -3.941 18.176 34.123 1.00 15.93 C
ATOM 438 C THR A 56 -2.848 17.142 34.308 1.00 15.06 C
ATOM 439 O THR A 56 -2.832 16.070 33.623 1.00 15.21 O
ATOM 440 CB THR A 56 -3.457 19.392 33.310 1.00 15.77 C
ATOM 441 OG1 THR A 56 -4.614 20.164 32.928 1.00 17.40 O
ATOM 442 CG2 THR A 56 -2.678 18.968 32.102 1.00 13.63 C
ATOM 443 N TRP A 57 -1.925 17.435 35.215 1.00 14.15 N
ATOM 444 CA TRP A 57 -0.920 16.391 35.633 1.00 14.55 C
ATOM 445 C TRP A 57 -1.544 15.012 35.949 1.00 15.09 C
ATOM 446 O TRP A 57 -1.068 13.934 35.450 1.00 14.92 O
ATOM 447 CB TRP A 57 -0.067 16.917 36.783 1.00 13.92 C
ATOM 448 CG TRP A 57 0.814 15.855 37.377 1.00 14.43 C
ATOM 449 CD1 TRP A 57 0.548 15.087 38.458 1.00 13.07 C
ATOM 450 CD2 TRP A 57 2.066 15.416 36.859 1.00 15.93 C
ATOM 451 NE1 TRP A 57 1.577 14.185 38.690 1.00 17.10 N
ATOM 452 CE2 TRP A 57 2.512 14.341 37.698 1.00 18.30 C
ATOM 453 CE3 TRP A 57 2.853 15.794 35.752 1.00 15.36 C
ATOM 454 CZ2 TRP A 57 3.713 13.664 37.471 1.00 15.90 C
ATOM 455 CZ3 TRP A 57 4.056 15.119 35.520 1.00 18.28 C
ATOM 456 CH2 TRP A 57 4.473 14.049 36.375 1.00 15.29 C
ATOM 457 N PHE A 58 -2.609 15.027 36.762 1.00 15.28 N
ATOM 458 CA PHE A 58 -3.214 13.765 37.191 1.00 17.88 C
ATOM 459 C PHE A 58 -4.075 13.118 36.139 1.00 20.31 C
ATOM 460 O PHE A 58 -4.464 11.947 36.273 1.00 22.34 O
ATOM 461 CB PHE A 58 -3.918 13.913 38.517 1.00 15.83 C
ATOM 462 CG PHE A 58 -2.977 14.027 39.637 1.00 16.77 C
ATOM 463 CD1 PHE A 58 -2.648 15.271 40.162 1.00 13.48 C
ATOM 464 CD2 PHE A 58 -2.294 12.879 40.105 1.00 16.86 C
ATOM 465 CE1 PHE A 58 -1.755 15.374 41.179 1.00 12.82 C
ATOM 466 CE2 PHE A 58 -1.364 13.008 41.103 1.00 13.50 C
ATOM 467 CZ PHE A 58 -1.108 14.235 41.643 1.00 17.20 C
ATOM 468 N SER A 59 -4.364 13.863 35.074 1.00 22.73 N
ATOM 469 CA SER A 59 -5.104 13.291 33.946 1.00 25.07 C
ATOM 470 C SER A 59 -4.168 12.596 32.939 1.00 26.87 C
ATOM 471 O SER A 59 -4.630 11.917 32.039 1.00 27.81 O
ATOM 472 CB SER A 59 -5.948 14.372 33.280 1.00 23.45 C
ATOM 473 OG SER A 59 -5.113 15.167 32.468 1.00 24.63 O
ATOM 474 N ILE A 60 -2.856 12.748 33.107 1.00 29.26 N
ATOM 475 CA ILE A 60 -1.905 12.124 32.187 1.00 31.86 C
ATOM 476 C ILE A 60 -1.943 10.629 32.448 1.00 34.47 C
ATOM 477 O ILE A 60 -1.704 10.204 33.599 1.00 34.78 O
ATOM 478 CB ILE A 60 -0.415 12.667 32.342 1.00 31.51 C
ATOM 479 CG1 ILE A 60 -0.360 14.161 32.049 1.00 30.74 C
ATOM 480 CG2 ILE A 60 0.535 11.903 31.412 1.00 29.35 C
ATOM 481 CD1 ILE A 60 1.011 14.796 32.134 1.00 31.19 C
ATOM 482 N PRO A 61 -2.270 9.837 31.389 1.00 36.91 N
ATOM 483 CA PRO A 61 -2.138 8.402 31.461 1.00 38.43 C
ATOM 484 C PRO A 61 -0.790 8.211 32.088 1.00 39.97 C
ATOM 485 O PRO A 61 0.180 8.795 31.573 1.00 40.78 O
ATOM 486 CB PRO A 61 -2.057 7.977 29.983 1.00 38.55 C
ATOM 487 CG PRO A 61 -2.776 9.007 29.206 1.00 38.56 C
ATOM 488 CD PRO A 61 -2.690 10.297 30.040 1.00 37.57 C
ATOM 489 N GLU A 62 -0.708 7.458 33.187 1.00 41.33 N
ATOM 490 CA GLU A 62 0.582 7.151 33.845 1.00 42.67 C
ATOM 491 C GLU A 62 1.767 6.738 32.897 1.00 43.09 C
ATOM 492 O GLU A 62 2.941 6.991 33.208 1.00 41.69 O
ATOM 493 CB GLU A 62 0.385 6.069 34.914 1.00 43.02 C
ATOM 494 CG GLU A 62 1.678 5.666 35.626 1.00 45.56 C
ATOM 495 CD GLU A 62 2.343 6.864 36.341 1.00 49.39 C
ATOM 496 OE1 GLU A 62 1.716 7.446 37.267 1.00 49.99 O
ATOM 497 OE2 GLU A 62 3.486 7.227 35.965 1.00 49.85 O
ATOM 498 N LYS A 63 1.449 6.085 31.768 1.00 43.91 N
ATOM 499 CA LYS A 63 2.465 5.702 30.787 1.00 44.35 C
ATOM 500 C LYS A 63 3.300 6.903 30.408 1.00 44.09 C
ATOM 501 O LYS A 63 4.521 6.771 30.198 1.00 44.71 O
ATOM 502 CB LYS A 63 1.846 5.117 29.532 1.00 45.39 C
ATOM 503 CG LYS A 63 2.848 4.923 28.344 1.00 48.16 C
ATOM 504 CD LYS A 63 2.325 3.932 27.287 1.00 50.69 C
ATOM 505 CE LYS A 63 0.824 4.123 27.017 1.00 51.07 C
ATOM 506 NZ LYS A 63 0.205 2.785 26.750 1.00 51.74 N
ATOM 507 N ASN A 64 2.653 8.072 30.324 1.00 42.58 N
ATOM 508 CA ASN A 64 3.348 9.322 29.967 1.00 41.22 C
ATOM 509 C ASN A 64 3.629 10.234 31.191 1.00 39.54 C
ATOM 510 O ASN A 64 3.570 11.463 31.047 1.00 39.71 O
ATOM 511 CB ASN A 64 2.585 10.116 28.867 1.00 41.94 C
ATOM 512 CG ASN A 64 2.200 9.258 27.642 1.00 42.37 C
ATOM 513 OD1 ASN A 64 3.013 9.040 26.721 1.00 40.70 O
ATOM 514 ND2 ASN A 64 0.952 8.778 27.630 1.00 40.14 N
ATOM 515 N ARG A 65 3.929 9.656 32.370 1.00 36.96 N
ATOM 516 CA ARG A 65 4.158 10.460 33.592 1.00 34.75 C
ATOM 517 C ARG A 65 5.522 10.311 34.273 1.00 31.87 C
ATOM 518 O ARG A 65 5.769 9.310 34.938 1.00 33.49 O
ATOM 519 CB ARG A 65 3.073 10.167 34.621 1.00 34.97 C
ATOM 520 CG ARG A 65 2.528 11.387 35.242 1.00 34.82 C
ATOM 521 CD ARG A 65 1.063 11.201 35.570 1.00 37.92 C
ATOM 522 NE ARG A 65 0.810 10.906 36.976 1.00 37.36 N
ATOM 523 CZ ARG A 65 -0.323 10.385 37.458 1.00 38.60 C
ATOM 524 NH1 ARG A 65 -0.448 10.176 38.769 1.00 35.94 N
ATOM 525 NH2 ARG A 65 -1.321 10.054 36.632 1.00 41.53 N
ATOM 526 N PRO A 66 6.415 11.311 34.152 1.00 28.92 N
ATOM 527 CA PRO A 66 6.294 12.595 33.447 1.00 25.53 C
ATOM 528 C PRO A 66 6.245 12.451 31.930 1.00 22.90 C
ATOM 529 O PRO A 66 6.513 11.381 31.360 1.00 21.26 O
ATOM 530 CB PRO A 66 7.560 13.348 33.865 1.00 24.36 C
ATOM 531 CG PRO A 66 8.604 12.217 34.066 1.00 27.95 C
ATOM 532 CD PRO A 66 7.805 11.029 34.580 1.00 28.16 C
ATOM 533 N LEU A 67 5.915 13.543 31.269 1.00 19.78 N
ATOM 534 CA LEU A 67 6.106 13.602 29.833 1.00 19.70 C
ATOM 535 C LEU A 67 7.619 13.583 29.534 1.00 18.94 C
ATOM 536 O LEU A 67 8.367 14.487 30.002 1.00 18.16 O
ATOM 537 CB LEU A 67 5.441 14.888 29.297 1.00 17.76 C
ATOM 538 CG LEU A 67 3.902 14.889 29.352 1.00 18.69 C
ATOM 539 CD1 LEU A 67 3.448 16.307 29.094 1.00 20.30 C
ATOM 540 CD2 LEU A 67 3.311 13.989 28.288 1.00 18.43 C
ATOM 541 N LYS A 68 8.044 12.533 28.827 1.00 19.12 N
ATOM 542 CA LYS A 68 9.450 12.196 28.655 1.00 19.45 C
ATOM 543 C LYS A 68 10.178 13.244 27.812 1.00 20.02 C
ATOM 544 O LYS A 68 9.603 13.805 26.874 1.00 20.45 O
ATOM 545 CB LYS A 68 9.566 10.832 27.955 1.00 19.93 C
ATOM 546 CG LYS A 68 9.332 9.596 28.869 1.00 23.54 C
ATOM 547 CD LYS A 68 9.943 8.348 28.178 1.00 31.89 C
ATOM 548 CE LYS A 68 8.995 7.132 28.086 1.00 33.87 C
ATOM 549 NZ LYS A 68 8.660 6.600 29.440 1.00 35.11 N
ATOM 550 N GLY A 69 11.451 13.494 28.109 1.00 19.52 N
ATOM 551 CA GLY A 69 12.269 14.347 27.228 1.00 20.07 C
ATOM 552 C GLY A 69 12.025 15.833 27.528 1.00 18.92 C
ATOM 553 O GLY A 69 12.698 16.665 27.011 1.00 21.09 O
ATOM 554 N ARG A 70 11.039 16.139 28.348 1.00 19.36 N
ATOM 555 CA ARG A 70 10.723 17.511 28.781 1.00 18.87 C
ATOM 556 C ARG A 70 10.846 17.668 30.307 1.00 18.21 C
ATOM 557 O ARG A 70 10.609 16.718 31.096 1.00 18.87 O
ATOM 558 CB ARG A 70 9.284 17.854 28.394 1.00 18.00 C
ATOM 559 CG ARG A 70 9.044 17.944 26.909 1.00 18.51 C
ATOM 560 CD ARG A 70 7.699 17.378 26.537 1.00 14.97 C
ATOM 561 NE ARG A 70 7.669 15.909 26.500 1.00 15.15 N
ATOM 562 CZ ARG A 70 6.660 15.202 25.979 1.00 19.08 C
ATOM 563 NH1 ARG A 70 5.587 15.849 25.443 1.00 16.20 N
ATOM 564 NH2 ARG A 70 6.702 13.860 25.989 1.00 14.56 N
ATOM 565 N ILE A 71 11.109 18.892 30.751 1.00 17.37 N
ATOM 566 CA ILE A 71 11.055 19.199 32.171 1.00 16.72 C
ATOM 567 C ILE A 71 9.571 19.446 32.527 1.00 16.88 C
ATOM 568 O ILE A 71 8.892 20.260 31.870 1.00 16.67 O
ATOM 569 CB ILE A 71 11.940 20.473 32.557 1.00 17.63 C
ATOM 570 CG1 ILE A 71 13.417 20.202 32.342 1.00 19.63 C
ATOM 571 CG2 ILE A 71 11.744 20.890 34.023 1.00 16.95 C
ATOM 572 CD1 ILE A 71 14.178 21.450 31.866 1.00 21.82 C
ATOM 573 N ASN A 72 9.061 18.731 33.524 1.00 15.54 N
ATOM 574 CA ASN A 72 7.641 18.845 33.924 1.00 16.16 C
ATOM 575 C ASN A 72 7.440 19.621 35.204 1.00 15.24 C