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Ticket #1293: test.pdb

File test.pdb, 37.1 KB (added by Tristan Croll, 7 years ago)

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1	REMARK --------------------- added by autoBUSTER -------------------------------
2	REMARK run at = Wed Aug 29 15:29:15 CEST 2018
3	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
4	REMARK user = vincent
5	REMARK cmd = \
6	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20180515/autoBUS
7	REMARK -p Refine26/refine26-coot-39-isolde6-noH.pdb -m \
8	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS \
9	REMARK tls-TMD-NBD.dat -nthreads 16 -R 30 3.95 \
10	REMARK StopOnGellySanityCheckError=no -d Refine31 -nbig 20 -nsmall \
11	REMARK 500
12	REMARK Files used:
13	REMARK PDB = Refine31/pdbchk.pdb
14	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
15	REMARK output written to subdirectory = Refine31
16	REMARK best refinement for F,SIGF with R/Rfree 0.2640/0.2985
17	REMARK header records are copied from input PDB file (apart from REMARK 3!)
18	REMARK --------------------- added by autoBUSTER -------------------------------
19	REMARK --------------------- added by autoBUSTER -------------------------------
20	REMARK run at = Fri Jun 15 13:47:22 CEST 2018
21	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
22	REMARK user = vincent
23	REMARK cmd = \
24	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20180515/autoBUS
25	REMARK -p Refine23/ISOLDE-03-13-coot-3_modified2.pdb -m \
26	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS \
27	REMARK tls-TMD-NBD.dat -nthreads 16 -R 30 3.95 \
28	REMARK StopOnGellySanityCheckError=no -d Refine26 -nbig 20 -nsmall \
29	REMARK 500
30	REMARK Files used:
31	REMARK PDB = Refine26/pdbchk.pdb
32	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
33	REMARK output written to subdirectory = Refine26
34	REMARK best refinement for F,SIGF with R/Rfree 0.2737/0.3059
35	REMARK header records are copied from input PDB file (apart from REMARK 3!)
36	REMARK --------------------- added by autoBUSTER -------------------------------
37	REMARK --------------------- added by autoBUSTER -------------------------------
38	REMARK run at = Wed May 2 16:06:29 CEST 2018
39	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
40	REMARK user = vincent
41	REMARK cmd = \
42	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20170920/autoBUS
43	REMARK -p Refine20/refine20-coot-4.pdb -m \
44	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS -nthreads \
45	REMARK 16 -R 30 3.95 StopOnGellySanityCheckError=no -d Refine21 \
46	REMARK -nbig 20 -nsmall 500
47	REMARK Files used:
48	REMARK PDB = Refine21/pdbchk.pdb
49	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
50	REMARK output written to subdirectory = Refine21
51	REMARK best refinement for F,SIGF with R/Rfree 0.3029/0.3303
52	REMARK header records are copied from input PDB file (apart from REMARK 3!)
53	REMARK --------------------- added by autoBUSTER -------------------------------
54	REMARK --------------------- added by autoBUSTER -------------------------------
55	REMARK run at = Mon Apr 30 12:00:55 CEST 2018
56	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
57	REMARK user = vincent
58	REMARK cmd = \
59	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20170920/autoBUS
60	REMARK -p Refine19/refine19-coot-6.pdb -m \
61	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS -nthreads \
62	REMARK 16 -R 30 3.95 StopOnGellySanityCheckError=no -d Refine20 \
63	REMARK -nbig 10 -nsmall 500
64	REMARK Files used:
65	REMARK PDB = Refine20/pdbchk.pdb
66	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
67	REMARK output written to subdirectory = Refine20
68	REMARK best refinement for F,SIGF with R/Rfree 0.3303/0.3386
69	REMARK header records are copied from input PDB file (apart from REMARK 3!)
70	REMARK --------------------- added by autoBUSTER -------------------------------
71	REMARK --------------------- added by autoBUSTER -------------------------------
72	REMARK run at = Thu Apr 26 10:57:34 CEST 2018
73	REMARK in = /xray/veronica/Y-SOLEIL-20180208/BUSTER
74	REMARK user = veronica
75	REMARK cmd = \
76	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20170920/autoBUS
77	REMARK -p Refine12/refine12-coot-18.pdb -m \
78	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS -nthreads \
79	REMARK 16 -R 30 3.95 XrayWeight_max=6 StopOnGellySanityCheckError=no
80	REMARK -d Refine19 -nbig 1 -nsmall 500
81	REMARK Files used:
82	REMARK PDB = Refine19/pdbchk.pdb
83	REMARK MTZ = /xray/veronica/Y-SOLEIL-20180208/BUSTER/staraniso_al
84	REMARK output written to subdirectory = Refine19
85	REMARK best refinement for F,SIGF with R/Rfree 0.3479/0.3557
86	REMARK header records are copied from input PDB file (apart from REMARK 3!)
87	REMARK --------------------- added by autoBUSTER -------------------------------
88	REMARK --------------------- added by autoBUSTER -------------------------------
89	REMARK run at = Tue Apr 17 11:05:02 CEST 2018
90	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
91	REMARK user = vincent
92	REMARK cmd = \
93	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20170920/autoBUS
94	REMARK -p Refine8/refine8-work-polyALA-coot-17.pdb -m \
95	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS -nthreads \
96	REMARK 16 -R 30 3.95 StopOnGellySanityCheckError=no -d Refine12 \
97	REMARK -nbig 10
98	REMARK Files used:
99	REMARK PDB = Refine12/pdbchk.pdb
100	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
101	REMARK output written to subdirectory = Refine12
102	REMARK best refinement for F,SIGF with R/Rfree 0.3516/0.3563
103	REMARK header records are copied from input PDB file (apart from REMARK 3!)
104	REMARK --------------------- added by autoBUSTER -------------------------------
105	REMARK --------------------- added by autoBUSTER -------------------------------
106	REMARK run at = Wed Mar 28 09:58:50 CEST 2018
107	REMARK in = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER
108	REMARK user = vincent
109	REMARK cmd = \
110	REMARK /xray/softxtal/LINUX64/BUSTER/BUSTER_snapshot_20170920/autoBUS
111	REMARK -p ../phaser_6/Y-SOLEIL-xxl_phaser.1.pdb -m \
112	REMARK staraniso_alldata-Rfree.mtz -autoncs_noprune -TLS -nthreads 8
113	REMARK -R 20 3.95 -d Refine8
114	REMARK Files used:
115	REMARK PDB = Refine8/pdbchk.pdb
116	REMARK MTZ = /xray/vincent/Y-SOLEIL-PX1-20180208/BUSTER/staraniso
117	REMARK output written to subdirectory = Refine8
118	REMARK best refinement for F,SIGF with R/Rfree 0.3892/0.3949
119	REMARK header records are copied from input PDB file (apart from REMARK 3!)
120	REMARK --------------------- added by autoBUSTER -------------------------------
121	REMARK TITLE [no title set]
122	REMARK Log-Likelihood Gain: 626.798
123	REMARK RFZ=6.8 TFZ=7.5 PAK=0 LLG=139 TFZ==10.5 RF++ TFZ=21.3 PAK=1 LLG=448 TFZ=
124	REMARK ENSEMBLE ense_1 EULER 85.64 26.78 33.91 FRAC 0.638 -0.995 -0.009
125	REMARK ENSEMBLE ense_1 EULER 209.19 65.83 106.96 FRAC -0.316 1.006 0.032
126	REMARK 3
127	REMARK 3 REFINEMENT.
128	REMARK 3 PROGRAM : BUSTER 2.10.3
129	REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
130	REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,WOMACK;
131	REMARK 3 : MATTHEWS,TEN EYCK,TRONRUD
132	REMARK 3
133	REMARK 3 DATA USED IN REFINEMENT.
134	REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.95
135	REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 25.21
136	REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
137	REMARK 3 COMPLETENESS FOR RANGE (%) : 57.8
138	REMARK 3 NUMBER OF REFLECTIONS : 20345
139	REMARK 3
140	REMARK 3 FIT TO DATA USED IN REFINEMENT.
141	REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
142	REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
143	REMARK 3 R VALUE (WORKING + TEST SET) : 0.264
144	REMARK 3 R VALUE (WORKING SET) : 0.261
145	REMARK 3 FREE R VALUE : 0.303
146	REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.990
147	REMARK 3 FREE R VALUE TEST SET COUNT : 1015
148	REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
149	REMARK 3
150	REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
151	REMARK 3 TOTAL NUMBER OF BINS USED : 50
152	REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 3.95
153	REMARK 3 BIN RESOLUTION RANGE LOW (A) : 4.17
154	REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 7.68
155	REMARK 3 REFLECTIONS IN BIN (WORKING+TEST) : 407
156	REMARK 3 BIN R VALUE (WORKING+TEST) : 0.2265
157	REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 385
158	REMARK 3 BIN R VALUE (WORKING SET) : 0.2222
159	REMARK 3 BIN FREE R VALUE : 0.2995
160	REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.41
161	REMARK 3 BIN FREE R VALUE TEST SET COUNT : 22
162	REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
163	REMARK 3
164	REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
165	REMARK 3 PROTEIN ATOMS : 17810
166	REMARK 3 NUCLEIC ACID ATOMS : 0
167	REMARK 3 HETEROGEN ATOMS : 128
168	REMARK 3 SOLVENT ATOMS : 0
169	REMARK 3
170	REMARK 3 B VALUES.
171	REMARK 3 FROM WILSON PLOT (A**2) : 178.80
172	REMARK 3 MEAN B VALUE (OVERALL, A**2) : 57.39
173	REMARK 3 OVERALL ANISOTROPIC B VALUE.
174	REMARK 3 B11 (A**2) : -2.45630
175	REMARK 3 B22 (A**2) : 13.44160
176	REMARK 3 B33 (A**2) : -10.98530
177	REMARK 3 B12 (A**2) : 0.00000
178	REMARK 3 B13 (A**2) : 13.44470
179	REMARK 3 B23 (A**2) : 0.00000
180	REMARK 3
181	REMARK 3 ESTIMATED COORDINATE ERROR.
182	REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.81
183	REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 1.290
184	REMARK 3
185	REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
186	REMARK 3
187	REMARK 3 CORRELATION COEFFICIENTS.
188	REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.601
189	REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.587
190	REMARK 3
191	REMARK 3 X-RAY WEIGHT : 31.66
192	REMARK 3
193	REMARK 3 GEOMETRY FUNCTION.
194	REMARK 3 RESTRAINT LIBRARIES.
195	REMARK 3 NUMBER OF LIBRARIES USED : 8
196	REMARK 3 LIBRARY 1 : protgeo_eh99.dat (V1.6.4.11) 20171211 STANDARD
197	REMARK 3 AMINO ACID DICTIONARY. BONDS AND ANGLES FROM
198	REMARK 3 ENGH AND HUBER EH99. OTHER VALUES BASED ON
199	REMARK 3 PREVIOUS TNT OR TAKEN FROM CCP4. INCLUDES
200	REMARK 3 HYDROGEN ATOMS.
201	REMARK 3 LIBRARY 2 : exoticaa.dat (V1.3.4.9) 20171211 COLLECTION OF
202	REMARK 3 NON-STANDARD AMINO ACIDS, MAINLY EH91 WITHOUT
203	REMARK 3 IDEAL DISTANCE INFO
204	REMARK 3 LIBRARY 3 : nuclgeo.dat (V1.13.4.5) 20151210
205	REMARK 3 LIBRARY 4 : bcorrel.dat (V1.15) 20080423
206	REMARK 3 LIBRARY 5 : contact.dat (V1.15.12.7) 20121002
207	REMARK 3 LIBRARY 6 : idealdist_contact.dat (V1.3.4.7) 20121011
208	REMARK 3 IDEAL-DISTANCE CONTACT TERM DATA AS USED IN
209	REMARK 3 PROLSQ. VALUES USED HERE ARE BASED ON THE REFMAC
210	REMARK 3 5.5 IMPLEMENTATION.
211	REMARK 3 LIBRARY 7 : restraints for ATP (ADENOSINE-5_-TRIPHOSPHATE)
212	REMARK 3 from cif dictionary ATP.cif; buster
213	REMARK 3 common-compounds v 3.0 (25 Oct 2012) from GRADE
214	REMARK 3 1.2.0
215	REMARK 3 LIBRARY 8 : assume.dat (V1.9.4.1) 20110113
216	REMARK 3
217	REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
218	REMARK 3 TERM COUNT WEIGHT FUNCTION.
219	REMARK 3 BOND LENGTHS : 18206 ; 2.00 ; HARMONIC
220	REMARK 3 BOND ANGLES : 24657 ; 2.00 ; HARMONIC
221	REMARK 3 TORSION ANGLES : 6475 ; 2.00 ; SINUSOIDAL
222	REMARK 3 TRIGONAL CARBON PLANES : NULL ; NULL ; NULL
223	REMARK 3 GENERAL PLANES : 3061 ; 5.00 ; HARMONIC
224	REMARK 3 ISOTROPIC THERMAL FACTORS : 18206 ; 20.00 ; HARMONIC
225	REMARK 3 BAD NON-BONDED CONTACTS : 8 ; 5.00 ; SEMIHARMONIC
226	REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL
227	REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL
228	REMARK 3 CHIRAL IMPROPER TORSION : 2493 ; 5.00 ; SEMIHARMONIC
229	REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL
230	REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL
231	REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL
232	REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL
233	REMARK 3 IDEAL-DIST CONTACT TERM : 21908 ; 4.00 ; SEMIHARMONIC
234	REMARK 3
235	REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
236	REMARK 3 BOND LENGTHS (A) : 0.010
237	REMARK 3 BOND ANGLES (DEGREES) : 1.31
238	REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.62
239	REMARK 3 OTHER TORSION ANGLES (DEGREES) : 25.62
240	REMARK 3
241	REMARK 3 SIMILARITY.
242	REMARK 3 NCS.
243	REMARK 3 NCS METHOD: RESTRAINT LSSR (-AUTONCS)
244	REMARK 3 TARGET RESTRAINTS.
245	REMARK 3 TARGET REPRESENTATION : NONE
246	REMARK 3 TARGET STRUCTURE : NULL
247	REMARK 3
248	REMARK 3 TLS DETAILS.
249	REMARK 3 NUMBER OF TLS GROUPS : 4
250	REMARK 3
251	REMARK 3 TLS GROUP : 1
252	REMARK 3 SET : { A\|1 - A\|322 B\|1 - B\|322 }
253	REMARK 3 ORIGIN FOR THE GROUP (A): 35.9552 24.7790 24.0325
254	REMARK 3 T TENSOR
255	REMARK 3 T11: -0.2870 T22: -0.3039
256	REMARK 3 T33: -0.3189 T12: -0.1432
257	REMARK 3 T13: -0.1499 T23: -0.1603
258	REMARK 3 L TENSOR
259	REMARK 3 L11: 0.1349 L22: 4.9053
260	REMARK 3 L33: -0.1059 L12: 2.7418
261	REMARK 3 L13: -0.9343 L23: 3.0698
262	REMARK 3 S TENSOR
263	REMARK 3 S11: -0.1075 S12: -0.1097 S13: 0.5160
264	REMARK 3 S21: 0.5377 S22: -0.2841 S23: -0.2154
265	REMARK 3 S31: -0.5722 S32: 0.5319 S33: 0.3916
266	REMARK 3
267	REMARK 3 TLS GROUP : 2
268	REMARK 3 SET : { C\|1 - C\|322 D\|1 - D\|322 }
269	REMARK 3 ORIGIN FOR THE GROUP (A): -40.5223 -23.1551 53.2564
270	REMARK 3 T TENSOR
271	REMARK 3 T11: -0.1275 T22: -0.1313
272	REMARK 3 T33: -0.2859 T12: -0.1432
273	REMARK 3 T13: 0.1587 T23: -0.1603
274	REMARK 3 L TENSOR
275	REMARK 3 L11: 0.1008 L22: 0.8018
276	REMARK 3 L33: -0.0643 L12: 2.8183
277	REMARK 3 L13: -0.8913 L23: 1.7148
278	REMARK 3 S TENSOR
279	REMARK 3 S11: 0.0483 S12: -0.2697 S13: -0.5156
280	REMARK 3 S21: 0.1809 S22: 0.4096 S23: 0.5420
281	REMARK 3 S31: 0.5591 S32: -0.0821 S33: -0.4580
282	REMARK 3
283	REMARK 3 TLS GROUP : 3
284	REMARK 3 SET : { A\|336 - A\|600 B\|336 - B\|600 }
285	REMARK 3 ORIGIN FOR THE GROUP (A): 7.5677 -18.8234 8.3227
286	REMARK 3 T TENSOR
287	REMARK 3 T11: -0.2760 T22: -0.3025
288	REMARK 3 T33: -0.0527 T12: -0.1432
289	REMARK 3 T13: -0.1653 T23: -0.1603
290	REMARK 3 L TENSOR
291	REMARK 3 L11: 0.3343 L22: 0.0000
292	REMARK 3 L33: 1.9000 L12: 2.7418
293	REMARK 3 L13: -3.0157 L23: 3.0698
294	REMARK 3 S TENSOR
295	REMARK 3 S11: 0.1026 S12: -0.3401 S13: -0.5276
296	REMARK 3 S21: -0.3151 S22: -0.2170 S23: 0.5273
297	REMARK 3 S31: 0.5373 S32: -0.3587 S33: 0.1145
298	REMARK 3
299	REMARK 3 TLS GROUP : 4
300	REMARK 3 SET : { C\|336 - C\|600 D\|336 - D\|600 }
301	REMARK 3 ORIGIN FOR THE GROUP (A): -12.6948 20.6798 70.0209
302	REMARK 3 T TENSOR
303	REMARK 3 T11: -0.2525 T22: -0.3002
304	REMARK 3 T33: -0.1277 T12: -0.1431
305	REMARK 3 T13: -0.1600 T23: -0.1603
306	REMARK 3 L TENSOR
307	REMARK 3 L11: 0.3913 L22: 0.0000
308	REMARK 3 L33: 2.7087 L12: 2.7418
309	REMARK 3 L13: -2.3786 L23: 3.0698
310	REMARK 3 S TENSOR
311	REMARK 3 S11: -0.0604 S12: -0.5029 S13: 0.4424
312	REMARK 3 S21: 0.4913 S22: 0.0990 S23: -0.2685
313	REMARK 3 S31: -0.3718 S32: 0.1457 S33: -0.0386
314	REMARK 3
315	REMARK 3 REFINEMENT NOTES.
316	REMARK 3 NUMBER OF REFINEMENT NOTES : 1
317	REMARK 3 NOTE 1 : IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE
318	REMARK 3 TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=MG. NUMBER
319	REMARK 3 OF ATOMS WITH PROPER CCP4 ATOM TYPE=17934. NUMBER
320	REMARK 3 WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER
321	REMARK 3 TREATED BY BAD NON-BONDED CONTACTS=4.
322	REMARK 3
323	REMARK 3 OTHER REFINEMENT REMARKS: NULL
324	REMARK 3
325	REMARK 290
326	REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
327	REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1
328	REMARK 290
329	REMARK 290 SYMOP SYMMETRY
330	REMARK 290 NNNMMM OPERATOR
331	REMARK 290 1555 X,Y,Z
332	REMARK 290 2555 -X,1/2+Y,-Z
333	REMARK 290
334	REMARK 290 WHERE NNN -> OPERATOR NUMBER
335	REMARK 290 MMM -> TRANSLATION VECTOR
336	REMARK 290
337	REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
338	REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
339	REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
340	REMARK 290 RELATED MOLECULES.
341	REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
342	REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
343	REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
344	REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
345	REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 55.37700
346	REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
347	REMARK 290
348	REMARK 290 REMARK: NULL
349	HELIX 1 1 THR C 381 PHE C 384 1 4
350	CISPEP 1 LYS A 351 PRO A 352 0 -1.48
351	CISPEP 2 SER A 392 PRO A 393 0 -5.91
352	CISPEP 3 SER B 392 PRO B 393 0 -4.92
353	CISPEP 4 LYS C 351 PRO C 352 0 -2.16
354	CISPEP 5 LYS D 351 PRO D 352 0 -1.51
355	CISPEP 6 SER D 392 PRO D 393 0 -5.41
356	CRYST1 117.805 110.754 155.615 90.00 93.23 90.00 P 1 21 1
357	ATOM 1 N GLY C 374 -11.977 31.264 60.470 1.00 21.35 N
358	ATOM 2 CA GLY C 374 -13.310 31.758 60.119 1.00 22.06 C
359	ATOM 3 C GLY C 374 -14.395 31.383 61.114 1.00 20.12 C
360	ATOM 4 O GLY C 374 -14.506 30.196 61.435 1.00 15.69 O
361	ATOM 5 N PRO C 375 -15.221 32.346 61.636 1.00 45.93 N
362	ATOM 6 CA PRO C 375 -16.263 31.969 62.609 1.00 46.70 C
363	ATOM 7 C PRO C 375 -17.278 30.988 62.031 1.00 41.65 C
364	ATOM 8 O PRO C 375 -17.606 31.082 60.840 1.00 16.23 O
365	ATOM 9 CB PRO C 375 -16.889 33.304 63.008 1.00 54.58 C
366	ATOM 10 CG PRO C 375 -16.608 34.194 61.877 1.00 56.37 C
367	ATOM 11 CD PRO C 375 -15.256 33.796 61.377 1.00 50.13 C
368	ATOM 12 N SER C 376 -17.711 30.013 62.884 1.00 40.38 N
369	ATOM 13 CA SER C 376 -18.638 28.892 62.642 1.00 14.11 C
370	ATOM 14 C SER C 376 -19.614 29.102 61.486 1.00 38.21 C
371	ATOM 15 O SER C 376 -20.283 30.136 61.391 1.00 44.50 O
372	ATOM 16 CB SER C 376 -19.391 28.517 63.918 1.00 13.24 C
373	ATOM 17 OG SER C 376 -20.417 27.567 63.687 1.00 36.39 O
374	ATOM 18 N GLY C 377 -19.671 28.099 60.622 1.00 6.82 N
375	ATOM 19 CA GLY C 377 -20.525 28.107 59.443 1.00 34.78 C
376	ATOM 20 C GLY C 377 -19.929 28.899 58.303 1.00 38.46 C
377	ATOM 21 O GLY C 377 -20.661 29.426 57.459 1.00 39.68 O
378	ATOM 22 N GLY C 378 -18.603 28.968 58.286 1.00 40.48 N
379	ATOM 23 CA GLY C 378 -17.867 29.694 57.270 1.00 44.73 C
380	ATOM 24 C GLY C 378 -17.821 28.939 55.967 1.00 14.87 C
381	ATOM 25 O GLY C 378 -18.674 29.127 55.096 1.00 8.65 O
382	ATOM 26 N GLY C 379 -16.832 28.070 55.861 1.00 6.83 N
383	ATOM 27 CA GLY C 379 -16.584 27.268 54.673 1.00 5.85 C
384	ATOM 28 C GLY C 379 -15.196 26.662 54.676 1.00 5.23 C
385	ATOM 29 O GLY C 379 -14.665 26.292 53.617 1.00 5.29 O
386	ATOM 30 N LYS C 380 -14.608 26.549 55.888 1.00 4.83 N
387	ATOM 31 CA LYS C 380 -13.270 25.988 56.113 1.00 4.34 C
388	ATOM 32 C LYS C 380 -13.266 24.502 55.720 1.00 3.00 C
389	ATOM 33 O LYS C 380 -12.822 24.184 54.618 1.00 3.00 O
390	ATOM 34 CB LYS C 380 -12.803 26.193 57.575 1.00 4.41 C
391	ATOM 35 CG LYS C 380 -13.111 27.577 58.163 1.00 6.05 C
392	ATOM 36 CD LYS C 380 -12.684 27.700 59.623 1.00 6.44 C
393	ATOM 37 CE LYS C 380 -13.565 26.933 60.584 1.00 5.11 C
394	ATOM 38 NZ LYS C 380 -12.910 26.690 61.895 1.00 5.22 N
395	ATOM 39 N THR C 381 -13.847 23.621 56.566 1.00 3.00 N
396	ATOM 40 CA THR C 381 -13.927 22.185 56.321 1.00 3.00 C
397	ATOM 41 C THR C 381 -14.333 21.868 54.888 1.00 3.00 C
398	ATOM 42 O THR C 381 -13.611 21.109 54.240 1.00 3.00 O
399	ATOM 43 CB THR C 381 -14.960 21.560 57.277 1.00 3.00 C
400	ATOM 44 OG1 THR C 381 -16.239 22.144 57.023 1.00 3.00 O
401	ATOM 45 CG2 THR C 381 -14.551 21.840 58.725 1.00 3.00 C
402	ATOM 46 N THR C 382 -15.431 22.491 54.368 1.00 3.00 N
403	ATOM 47 CA THR C 382 -15.904 22.273 52.986 1.00 3.00 C
404	ATOM 48 C THR C 382 -14.760 22.411 51.995 1.00 3.00 C
405	ATOM 49 O THR C 382 -14.559 21.499 51.193 1.00 3.00 O
406	ATOM 50 CB THR C 382 -17.058 23.201 52.588 1.00 3.00 C
407	ATOM 51 CG2 THR C 382 -18.336 22.921 53.350 1.00 3.00 C
408	ATOM 52 OG1 THR C 382 -16.645 24.555 52.748 1.00 3.00 O
409	ATOM 53 N LEU C 383 -13.960 23.497 52.113 1.00 3.00 N
410	ATOM 54 CA LEU C 383 -12.816 23.746 51.246 1.00 3.57 C
411	ATOM 55 C LEU C 383 -11.803 22.601 51.205 1.00 3.00 C
412	ATOM 56 O LEU C 383 -11.247 22.329 50.145 1.00 3.22 O
413	ATOM 57 CB LEU C 383 -12.139 25.050 51.606 1.00 5.17 C
414	ATOM 58 CG LEU C 383 -11.517 25.744 50.429 1.00 10.05 C
415	ATOM 59 CD1 LEU C 383 -12.104 27.128 50.248 1.00 11.50 C
416	ATOM 60 CD2 LEU C 383 -10.014 25.763 50.546 1.00 15.02 C
417	ATOM 61 N PHE C 384 -11.609 21.900 52.328 1.00 3.00 N
418	ATOM 62 CA PHE C 384 -10.677 20.772 52.428 1.00 3.00 C
419	ATOM 63 C PHE C 384 -11.194 19.515 51.780 1.00 3.00 C
420	ATOM 64 O PHE C 384 -10.404 18.730 51.263 1.00 3.00 O
421	ATOM 65 CB PHE C 384 -10.265 20.533 53.876 1.00 3.00 C
422	ATOM 66 CG PHE C 384 -9.540 21.754 54.363 1.00 3.00 C
423	ATOM 67 CD1 PHE C 384 -8.182 21.913 54.125 1.00 3.00 C
424	ATOM 68 CD2 PHE C 384 -10.236 22.809 54.938 1.00 3.00 C
425	ATOM 69 CE1 PHE C 384 -7.520 23.087 54.505 1.00 6.54 C
426	ATOM 70 CE2 PHE C 384 -9.587 23.996 55.279 1.00 3.53 C
427	ATOM 71 CZ PHE C 384 -8.228 24.125 55.071 1.00 7.35 C
428	TER 72 PHE C 384
429	HETATM 73 PA ATP I 4 -18.274 23.902 57.008 1.00 20.00 P
430	HETATM 74 PB ATP I 4 -16.830 25.474 58.937 1.00 20.00 P
431	HETATM 75 PG ATP I 4 -16.635 25.050 61.855 1.00 20.00 P
432	HETATM 76 C5' ATP I 4 -20.299 25.178 55.866 1.00 20.00 C
433	HETATM 77 O5' ATP I 4 -19.734 23.928 56.304 1.00 20.00 O
434	HETATM 78 C4' ATP I 4 -21.809 25.192 55.867 1.00 20.00 C
435	HETATM 79 O4' ATP I 4 -22.342 24.306 54.867 1.00 20.00 O
436	HETATM 80 C3' ATP I 4 -22.557 24.769 57.124 1.00 20.00 C
437	HETATM 81 O3' ATP I 4 -22.540 25.772 58.131 1.00 20.00 O
438	HETATM 82 C2' ATP I 4 -23.980 24.593 56.586 1.00 20.00 C
439	HETATM 83 O2' ATP I 4 -24.672 25.841 56.585 1.00 20.00 O
440	HETATM 84 C1' ATP I 4 -23.728 24.157 55.130 1.00 20.00 C
441	HETATM 85 N1 ATP I 4 -22.505 19.129 54.991 1.00 20.00 N
442	HETATM 86 O1A ATP I 4 -17.961 22.589 57.606 1.00 20.00 O
443	HETATM 87 O1B ATP I 4 -16.806 26.944 59.106 1.00 20.00 O
444	HETATM 88 O1G ATP I 4 -15.568 24.338 62.593 1.00 20.00 O
445	HETATM 89 C2 ATP I 4 -21.838 20.190 55.460 1.00 20.00 C
446	HETATM 90 O2A ATP I 4 -17.203 24.222 55.980 1.00 20.00 O
447	HETATM 91 O2B ATP I 4 -15.654 25.044 58.111 1.00 20.00 O
448	HETATM 92 O2G ATP I 4 -16.454 26.546 61.895 1.00 20.00 O
449	HETATM 93 N3 ATP I 4 -22.213 21.474 55.476 1.00 20.00 N
450	HETATM 94 O3A ATP I 4 -18.121 25.034 58.117 1.00 20.00 O
451	HETATM 95 O3B ATP I 4 -16.723 24.668 60.309 1.00 20.00 O
452	HETATM 96 O3G ATP I 4 -17.999 24.773 62.461 1.00 20.00 O
453	HETATM 97 C4 ATP I 4 -23.437 21.628 54.943 1.00 20.00 C
454	HETATM 98 C5 ATP I 4 -24.249 20.628 54.432 1.00 20.00 C
455	HETATM 99 C6 ATP I 4 -23.736 19.316 54.456 1.00 20.00 C
456	HETATM 100 N6 ATP I 4 -24.393 18.259 53.980 1.00 20.00 N
457	HETATM 101 N7 ATP I 4 -25.457 21.150 53.997 1.00 20.00 N
458	HETATM 102 C8 ATP I 4 -25.348 22.433 54.244 1.00 20.00 C
459	HETATM 103 N9 ATP I 4 -24.151 22.795 54.806 1.00 20.00 N
460	HETATM 104 MG MG J 4 -15.185 23.572 59.839 1.00 30.00 Mg
461	CONECT 61 62 55
462	CONECT 62 61 65 63
463	CONECT 63 62 64
464	CONECT 64 63
465	CONECT 65 62 66
466	CONECT 66 65 67 68
467	CONECT 67 66 69
468	CONECT 68 66 70
469	CONECT 69 67 71
470	CONECT 70 68 71
471	CONECT 71 69 70
472	CONECT 73 77 86 90 94
473	CONECT 74 87 91 94 95
474	CONECT 75 88 92 95 96
475	CONECT 76 77 78
476	CONECT 77 73 76
477	CONECT 78 76 79 80
478	CONECT 79 78 84
479	CONECT 80 78 81 82
480	CONECT 81 80
481	CONECT 82 80 83 84
482	CONECT 83 82
483	CONECT 84 79 82 103
484	CONECT 85 89 99
485	CONECT 86 73
486	CONECT 87 74
487	CONECT 88 75
488	CONECT 89 85 93
489	CONECT 90 73
490	CONECT 91 74
491	CONECT 92 75
492	CONECT 93 89 97
493	CONECT 94 73 74
494	CONECT 95 74 75
495	CONECT 96 75
496	CONECT 97 93 98 103
497	CONECT 98 97 99 101
498	CONECT 99 85 98 100
499	CONECT 100 99
500	CONECT 101 98 102
501	CONECT 102 101 103
502	CONECT 103 84 97 102
503	END

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