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comparison test-data/1AIK.pdb @ 0:d163dd7e68b5 draft

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date Thu, 16 May 2019 11:27:07 -0400
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1 HEADER VIRAL PROTEIN 20-APR-97 1AIK
2 TITLE HIV GP41 CORE STRUCTURE
3 COMPND MOL_ID: 1;
4 COMPND 2 MOLECULE: HIV-1 GP41 GLYCOPROTEIN;
5 COMPND 3 CHAIN: N;
6 COMPND 4 FRAGMENT: PROTEASE-RESISTANT CORE;
7 COMPND 5 ENGINEERED: YES;
8 COMPND 6 OTHER_DETAILS: N36 AND C34 ARE SYNTHETIC PEPTIDES;
9 COMPND 7 MOL_ID: 2;
10 COMPND 8 MOLECULE: HIV-1 GP41 GLYCOPROTEIN;
11 COMPND 9 CHAIN: C;
12 COMPND 10 FRAGMENT: PROTEASE-RESISTANT CORE;
13 COMPND 11 ENGINEERED: YES;
14 COMPND 12 OTHER_DETAILS: N36 AND C34 ARE SYNTHETIC PEPTIDES
15 SOURCE MOL_ID: 1;
16 SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R;
17 SOURCE 3 ORGANISM_TAXID: 11706;
18 SOURCE 4 STRAIN: HXB2;
19 SOURCE 5 CELLULAR_LOCATION: VIRAL MEMBRANE;
20 SOURCE 6 GENE: GP41;
21 SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
22 SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562;
23 SOURCE 9 EXPRESSION_SYSTEM_GENE: GP41;
24 SOURCE 10 MOL_ID: 2;
25 SOURCE 11 ORGANISM_SCIENTIFIC: HIV-1 M:B_HXB2R;
26 SOURCE 12 ORGANISM_TAXID: 11706;
27 SOURCE 13 STRAIN: HXB2;
28 SOURCE 14 CELLULAR_LOCATION: VIRAL MEMBRANE;
29 SOURCE 15 GENE: GP41;
30 SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
31 SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562;
32 SOURCE 18 EXPRESSION_SYSTEM_GENE: GP41
33 KEYWDS HIV, GP41, ENVELOPE GLYCOPROTEIN, RETROVIRUS, VIRAL PROTEIN
34 EXPDTA X-RAY DIFFRACTION
35 AUTHOR D.C.CHAN,D.FASS,J.M.BERGER,P.S.KIM
36 REVDAT 3 13-JUL-11 1AIK 1 VERSN
37 REVDAT 2 24-FEB-09 1AIK 1 VERSN
38 REVDAT 1 16-JUN-97 1AIK 0
39 JRNL AUTH D.C.CHAN,D.FASS,J.M.BERGER,P.S.KIM
40 JRNL TITL CORE STRUCTURE OF GP41 FROM THE HIV ENVELOPE GLYCOPROTEIN.
41 JRNL REF CELL(CAMBRIDGE,MASS.) V. 89 263 1997
42 JRNL REFN ISSN 0092-8674
43 JRNL PMID 9108481
44 JRNL DOI 10.1016/S0092-8674(00)80205-6
45 REMARK 2
46 REMARK 2 RESOLUTION. 2.00 ANGSTROMS.
47 REMARK 3
48 REMARK 3 REFINEMENT.
49 REMARK 3 PROGRAM : X-PLOR 3.851
50 REMARK 3 AUTHORS : BRUNGER
51 REMARK 3
52 REMARK 3 DATA USED IN REFINEMENT.
53 REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00
54 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 12.00
55 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
56 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 100000000.000
57 REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
58 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.5
59 REMARK 3 NUMBER OF REFLECTIONS : 5683
60 REMARK 3
61 REMARK 3 FIT TO DATA USED IN REFINEMENT.
62 REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
63 REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
64 REMARK 3 R VALUE (WORKING SET) : 0.238
65 REMARK 3 FREE R VALUE : 0.266
66 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.120
67 REMARK 3 FREE R VALUE TEST SET COUNT : 371
68 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
69 REMARK 3
70 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
71 REMARK 3 TOTAL NUMBER OF BINS USED : NULL
72 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL
73 REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL
74 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
75 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL
76 REMARK 3 BIN R VALUE (WORKING SET) : NULL
77 REMARK 3 BIN FREE R VALUE : NULL
78 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL
79 REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL
80 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
81 REMARK 3
82 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
83 REMARK 3 PROTEIN ATOMS : 594
84 REMARK 3 NUCLEIC ACID ATOMS : 0
85 REMARK 3 HETEROGEN ATOMS : 0
86 REMARK 3 SOLVENT ATOMS : 43
87 REMARK 3
88 REMARK 3 B VALUES.
89 REMARK 3 FROM WILSON PLOT (A**2) : NULL
90 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
91 REMARK 3 OVERALL ANISOTROPIC B VALUE.
92 REMARK 3 B11 (A**2) : NULL
93 REMARK 3 B22 (A**2) : NULL
94 REMARK 3 B33 (A**2) : NULL
95 REMARK 3 B12 (A**2) : NULL
96 REMARK 3 B13 (A**2) : NULL
97 REMARK 3 B23 (A**2) : NULL
98 REMARK 3
99 REMARK 3 ESTIMATED COORDINATE ERROR.
100 REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL
101 REMARK 3 ESD FROM SIGMAA (A) : NULL
102 REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
103 REMARK 3
104 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
105 REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL
106 REMARK 3 ESD FROM C-V SIGMAA (A) : NULL
107 REMARK 3
108 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
109 REMARK 3 BOND LENGTHS (A) : 0.014
110 REMARK 3 BOND ANGLES (DEGREES) : 2.74
111 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL
112 REMARK 3 IMPROPER ANGLES (DEGREES) : NULL
113 REMARK 3
114 REMARK 3 ISOTROPIC THERMAL MODEL : NULL
115 REMARK 3
116 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
117 REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL
118 REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL
119 REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL
120 REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL
121 REMARK 3
122 REMARK 3 NCS MODEL : NULL
123 REMARK 3
124 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
125 REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
126 REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
127 REMARK 3
128 REMARK 3 PARAMETER FILE 1 : NULL
129 REMARK 3 TOPOLOGY FILE 1 : NULL
130 REMARK 3
131 REMARK 3 OTHER REFINEMENT REMARKS: NULL
132 REMARK 4
133 REMARK 4 1AIK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
134 REMARK 100
135 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
136 REMARK 200
137 REMARK 200 EXPERIMENTAL DETAILS
138 REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
139 REMARK 200 DATE OF DATA COLLECTION : MAR-97
140 REMARK 200 TEMPERATURE (KELVIN) : 100
141 REMARK 200 PH : 6.0
142 REMARK 200 NUMBER OF CRYSTALS USED : 1
143 REMARK 200
144 REMARK 200 SYNCHROTRON (Y/N) : N
145 REMARK 200 RADIATION SOURCE : ROTATING ANODE
146 REMARK 200 BEAMLINE : NULL
147 REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R
148 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
149 REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
150 REMARK 200 MONOCHROMATOR : NULL
151 REMARK 200 OPTICS : MIRRORS
152 REMARK 200
153 REMARK 200 DETECTOR TYPE : IMAGE PLATE
154 REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC
155 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
156 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
157 REMARK 200
158 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5287
159 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000
160 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000
161 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.500
162 REMARK 200
163 REMARK 200 OVERALL.
164 REMARK 200 COMPLETENESS FOR RANGE (%) : 96.5
165 REMARK 200 DATA REDUNDANCY : NULL
166 REMARK 200 R MERGE (I) : NULL
167 REMARK 200 R SYM (I) : 0.05400
168 REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 18.4000
169 REMARK 200
170 REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
171 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00
172 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07
173 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.9
174 REMARK 200 DATA REDUNDANCY IN SHELL : NULL
175 REMARK 200 R MERGE FOR SHELL (I) : NULL
176 REMARK 200 R SYM FOR SHELL (I) : 0.26300
177 REMARK 200 <I/SIGMA(I)> FOR SHELL : 5.400
178 REMARK 200
179 REMARK 200 DIFFRACTION PROTOCOL: NULL
180 REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD
181 REMARK 200 SOFTWARE USED: X-PLOR 3.851
182 REMARK 200 STARTING MODEL: NULL
183 REMARK 200
184 REMARK 200 REMARK: DATA AT NSLS USED MAD METHODS. DATA COLLECTED ON AN OSMIUM
185 REMARK 200 -SOAK CRYSTAL AT WAVELENGTHS 1.1398, 1.1396, 1.1344, AND 1.1406
186 REMARK 200 ANGSTROMS.
187 REMARK 280
188 REMARK 280 CRYSTAL
189 REMARK 280 SOLVENT CONTENT, VS (%): 46.00
190 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32
191 REMARK 280
192 REMARK 280 CRYSTALLIZATION CONDITIONS: A 10 MG/ML STOCK WAS DILUTED 1:1 IN A
193 REMARK 280 SITTING DROP WITH 80 MM NH4CL, 20% PEG200, AND 50% ISOPROPANOL,
194 REMARK 280 AND THEN ALLOWED TO EQUILIBRATE AGAINST 80 MM NH4CL, 20% PEG200,
195 REMARK 280 AND 30% ISOPROPANOL., PH 6.0, VAPOR DIFFUSION - SITTING DROP
196 REMARK 290
197 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
198 REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 3 2 1
199 REMARK 290
200 REMARK 290 SYMOP SYMMETRY
201 REMARK 290 NNNMMM OPERATOR
202 REMARK 290 1555 X,Y,Z
203 REMARK 290 2555 -Y,X-Y,Z
204 REMARK 290 3555 -X+Y,-X,Z
205 REMARK 290 4555 Y,X,-Z
206 REMARK 290 5555 X-Y,-Y,-Z
207 REMARK 290 6555 -X,-X+Y,-Z
208 REMARK 290
209 REMARK 290 WHERE NNN -> OPERATOR NUMBER
210 REMARK 290 MMM -> TRANSLATION VECTOR
211 REMARK 290
212 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
213 REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
214 REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
215 REMARK 290 RELATED MOLECULES.
216 REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
217 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
218 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
219 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000
220 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
221 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
222 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
223 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
224 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
225 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000
226 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000
227 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
228 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000
229 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000
230 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000
231 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000
232 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000
233 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000
234 REMARK 290
235 REMARK 290 REMARK: NULL
236 REMARK 300
237 REMARK 300 BIOMOLECULE: 1
238 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
239 REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
240 REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
241 REMARK 300 BURIED SURFACE AREA.
242 REMARK 350
243 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
244 REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
245 REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
246 REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
247 REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
248 REMARK 350
249 REMARK 350 BIOMOLECULE: 1
250 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC
251 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC
252 REMARK 350 SOFTWARE USED: PISA,PQS
253 REMARK 350 TOTAL BURIED SURFACE AREA: 12190 ANGSTROM**2
254 REMARK 350 SURFACE AREA OF THE COMPLEX: 10400 ANGSTROM**2
255 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -98.0 KCAL/MOL
256 REMARK 350 APPLY THE FOLLOWING TO CHAINS: N, C
257 REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
258 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
259 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
260 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 49.50000
261 REMARK 350 BIOMT2 2 0.866025 -0.500000 0.000000 0.00000
262 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000
263 REMARK 350 BIOMT1 3 -0.500000 0.866025 0.000000 24.75000
264 REMARK 350 BIOMT2 3 -0.866025 -0.500000 0.000000 42.86826
265 REMARK 350 BIOMT3 3 0.000000 0.000000 1.000000 0.00000
266 REMARK 500
267 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
268 REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
269 REMARK 500
270 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
271 REMARK 500
272 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
273 REMARK 500 H GLU C 630 H1 HOH C 8 1.41
274 REMARK 500 H SER N 546 H1 HOH N 29 1.50
275 REMARK 500
276 REMARK 500 REMARK: NULL
277 REMARK 500
278 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
279 REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
280 REMARK 500
281 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
282 REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
283 REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
284 REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
285 REMARK 500
286 REMARK 500 STANDARD TABLE:
287 REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
288 REMARK 500
289 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
290 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
291 REMARK 500
292 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
293 REMARK 500 HIS N 564 NE2 HIS N 564 CD2 -0.082
294 REMARK 500 HIS C 643 NE2 HIS C 643 CD2 -0.085
295 REMARK 500 SER C 644 CB SER C 644 OG 0.083
296 REMARK 500
297 REMARK 500 REMARK: NULL
298 REMARK 500
299 REMARK 500 GEOMETRY AND STEREOCHEMISTRY
300 REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
301 REMARK 500
302 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
303 REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
304 REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
305 REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
306 REMARK 500
307 REMARK 500 STANDARD TABLE:
308 REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
309 REMARK 500
310 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
311 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
312 REMARK 500
313 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
314 REMARK 500 TRP N 571 CD1 - CG - CD2 ANGL. DEV. = 5.8 DEGREES
315 REMARK 500 TRP N 571 CE2 - CD2 - CG ANGL. DEV. = -5.8 DEGREES
316 REMARK 500 TRP N 571 CG - CD2 - CE3 ANGL. DEV. = 6.0 DEGREES
317 REMARK 500 ARG N 579 NE - CZ - NH2 ANGL. DEV. = 3.5 DEGREES
318 REMARK 500 TRP C 628 CD1 - CG - CD2 ANGL. DEV. = 6.8 DEGREES
319 REMARK 500 TRP C 628 CE2 - CD2 - CG ANGL. DEV. = -5.7 DEGREES
320 REMARK 500 TRP C 631 CD1 - CG - CD2 ANGL. DEV. = 7.4 DEGREES
321 REMARK 500 TRP C 631 CG - CD1 - NE1 ANGL. DEV. = -6.1 DEGREES
322 REMARK 500 TRP C 631 CE2 - CD2 - CG ANGL. DEV. = -5.8 DEGREES
323 REMARK 500
324 REMARK 500 REMARK: NULL
325 DBREF 1AIK N 546 581 UNP P04578 ENV_HV1H2 544 579
326 DBREF 1AIK C 628 661 UNP P04578 ENV_HV1H2 623 656
327 SEQRES 1 N 37 ACE SER GLY ILE VAL GLN GLN GLN ASN ASN LEU LEU ARG
328 SEQRES 2 N 37 ALA ILE GLU ALA GLN GLN HIS LEU LEU GLN LEU THR VAL
329 SEQRES 3 N 37 TRP GLY ILE LYS GLN LEU GLN ALA ARG ILE LEU
330 SEQRES 1 C 35 ACE TRP MET GLU TRP ASP ARG GLU ILE ASN ASN TYR THR
331 SEQRES 2 C 35 SER LEU ILE HIS SER LEU ILE GLU GLU SER GLN ASN GLN
332 SEQRES 3 C 35 GLN GLU LYS ASN GLU GLN GLU LEU LEU
333 HET ACE N 545 3
334 HET ACE C 627 3
335 HETNAM ACE ACETYL GROUP
336 FORMUL 1 ACE 2(C2 H4 O)
337 FORMUL 3 HOH *43(H2 O)
338 HELIX 1 1 GLY N 547 ALA N 578 1 32
339 HELIX 2 2 MET C 629 GLU C 659 1 31
340 LINK C ACE N 545 N SER N 546 1555 1555 1.33
341 LINK C ACE C 627 N TRP C 628 1555 1555 1.33
342 CRYST1 49.500 49.500 55.300 90.00 90.00 120.00 P 3 2 1 6
343 ORIGX1 1.000000 0.000000 0.000000 0.00000
344 ORIGX2 0.000000 1.000000 0.000000 0.00000
345 ORIGX3 0.000000 0.000000 1.000000 0.00000
346 SCALE1 0.020202 0.011664 0.000000 0.00000
347 SCALE2 0.000000 0.023327 0.000000 0.00000
348 SCALE3 0.000000 0.000000 0.018083 0.00000
349 HETATM 1 C ACE N 545 19.211 14.270 -17.472 1.00 56.26 C
350 HETATM 2 O ACE N 545 19.488 14.580 -16.305 1.00 56.37 O
351 HETATM 3 CH3 ACE N 545 20.273 14.045 -18.531 1.00 56.01 C
352 ATOM 4 N SER N 546 17.955 14.014 -17.827 1.00 56.49 N
353 ATOM 5 CA SER N 546 16.876 14.392 -16.942 1.00 56.15 C
354 ATOM 6 C SER N 546 16.909 13.631 -15.655 1.00 56.24 C
355 ATOM 7 O SER N 546 16.736 14.255 -14.615 1.00 57.67 O
356 ATOM 8 CB SER N 546 15.525 14.172 -17.546 1.00 56.05 C
357 ATOM 9 OG SER N 546 15.498 12.815 -17.842 1.00 57.84 O
358 ATOM 10 H SER N 546 17.816 13.501 -18.652 1.00 0.00 H
359 ATOM 11 HG SER N 546 15.988 12.455 -18.582 1.00 0.00 H
360 ATOM 12 N GLY N 547 17.181 12.316 -15.724 1.00 55.59 N
361 ATOM 13 CA GLY N 547 17.202 11.414 -14.570 1.00 53.04 C
362 ATOM 14 C GLY N 547 18.299 11.783 -13.596 1.00 51.70 C
363 ATOM 15 O GLY N 547 18.147 11.667 -12.391 1.00 50.76 O
364 ATOM 16 H GLY N 547 17.409 11.945 -16.618 1.00 0.00 H
365 ATOM 17 N ILE N 548 19.399 12.280 -14.145 1.00 51.57 N
366 ATOM 18 CA ILE N 548 20.551 12.815 -13.425 1.00 52.14 C
367 ATOM 19 C ILE N 548 20.218 14.116 -12.696 1.00 51.31 C
368 ATOM 20 O ILE N 548 20.543 14.273 -11.519 1.00 50.83 O
369 ATOM 21 CB ILE N 548 21.693 13.043 -14.436 1.00 54.22 C
370 ATOM 22 CG1 ILE N 548 22.120 11.712 -15.087 1.00 54.58 C
371 ATOM 23 CG2 ILE N 548 22.861 13.705 -13.721 1.00 55.25 C
372 ATOM 24 CD1 ILE N 548 23.126 11.909 -16.234 1.00 56.29 C
373 ATOM 25 H ILE N 548 19.445 12.272 -15.118 1.00 0.00 H
374 ATOM 26 N VAL N 549 19.590 15.054 -13.393 1.00 50.93 N
375 ATOM 27 CA VAL N 549 19.093 16.291 -12.786 1.00 50.79 C
376 ATOM 28 C VAL N 549 18.036 15.977 -11.726 1.00 50.36 C
377 ATOM 29 O VAL N 549 17.992 16.598 -10.674 1.00 51.60 O
378 ATOM 30 CB VAL N 549 18.451 17.196 -13.841 1.00 52.28 C
379 ATOM 31 CG1 VAL N 549 17.814 18.437 -13.226 1.00 54.97 C
380 ATOM 32 CG2 VAL N 549 19.539 17.650 -14.780 1.00 51.05 C
381 ATOM 33 H VAL N 549 19.486 14.911 -14.360 1.00 0.00 H
382 ATOM 34 N GLN N 550 17.187 15.030 -12.001 1.00 49.13 N
383 ATOM 35 CA GLN N 550 16.176 14.508 -11.109 1.00 49.23 C
384 ATOM 36 C GLN N 550 16.843 13.895 -9.861 1.00 48.50 C
385 ATOM 37 O GLN N 550 16.520 14.236 -8.736 1.00 47.94 O
386 ATOM 38 CB GLN N 550 15.452 13.398 -11.814 1.00 52.96 C
387 ATOM 39 CG GLN N 550 13.929 13.475 -11.925 1.00 60.75 C
388 ATOM 40 CD GLN N 550 13.343 13.742 -10.585 1.00 65.31 C
389 ATOM 41 OE1 GLN N 550 13.048 14.884 -10.294 1.00 71.73 O
390 ATOM 42 NE2 GLN N 550 13.111 12.750 -9.753 1.00 67.42 N
391 ATOM 43 H GLN N 550 17.256 14.628 -12.913 1.00 0.00 H
392 ATOM 44 HE21 GLN N 550 12.689 12.960 -8.892 1.00 0.00 H
393 ATOM 45 HE22 GLN N 550 13.298 11.810 -10.020 1.00 0.00 H
394 ATOM 46 N GLN N 551 17.847 13.009 -10.014 1.00 47.87 N
395 ATOM 47 CA GLN N 551 18.607 12.368 -8.940 1.00 47.02 C
396 ATOM 48 C GLN N 551 19.320 13.416 -8.092 1.00 45.81 C
397 ATOM 49 O GLN N 551 19.330 13.334 -6.868 1.00 46.09 O
398 ATOM 50 CB GLN N 551 19.605 11.378 -9.582 1.00 45.66 C
399 ATOM 51 CG GLN N 551 20.600 10.535 -8.719 1.00 41.50 C
400 ATOM 52 CD GLN N 551 19.994 9.589 -7.719 1.00 39.83 C
401 ATOM 53 OE1 GLN N 551 18.955 9.872 -7.134 1.00 42.03 O
402 ATOM 54 NE2 GLN N 551 20.573 8.430 -7.469 1.00 34.15 N
403 ATOM 55 H GLN N 551 18.103 12.786 -10.928 1.00 0.00 H
404 ATOM 56 HE21 GLN N 551 20.183 7.817 -6.808 1.00 0.00 H
405 ATOM 57 HE22 GLN N 551 21.382 8.205 -7.988 1.00 0.00 H
406 ATOM 58 N GLN N 552 19.874 14.445 -8.725 1.00 45.32 N
407 ATOM 59 CA GLN N 552 20.538 15.562 -8.041 1.00 44.72 C
408 ATOM 60 C GLN N 552 19.620 16.316 -7.096 1.00 43.57 C
409 ATOM 61 O GLN N 552 19.987 16.732 -6.006 1.00 41.76 O
410 ATOM 62 CB GLN N 552 21.115 16.542 -9.078 1.00 46.04 C
411 ATOM 63 CG GLN N 552 22.500 16.015 -9.433 1.00 50.92 C
412 ATOM 64 CD GLN N 552 23.257 16.787 -10.486 1.00 54.67 C
413 ATOM 65 OE1 GLN N 552 22.658 17.525 -11.260 1.00 59.31 O
414 ATOM 66 NE2 GLN N 552 24.575 16.670 -10.575 1.00 56.36 N
415 ATOM 67 H GLN N 552 19.818 14.442 -9.707 1.00 0.00 H
416 ATOM 68 HE21 GLN N 552 24.996 17.210 -11.277 1.00 0.00 H
417 ATOM 69 HE22 GLN N 552 25.079 16.087 -9.993 1.00 0.00 H
418 ATOM 70 N ASN N 553 18.383 16.452 -7.534 1.00 43.26 N
419 ATOM 71 CA ASN N 553 17.350 17.053 -6.728 1.00 43.57 C
420 ATOM 72 C ASN N 553 17.047 16.173 -5.554 1.00 42.82 C
421 ATOM 73 O ASN N 553 16.914 16.649 -4.433 1.00 43.18 O
422 ATOM 74 CB ASN N 553 16.050 17.238 -7.509 1.00 46.51 C
423 ATOM 75 CG ASN N 553 15.095 18.168 -6.802 1.00 51.48 C
424 ATOM 76 OD1 ASN N 553 15.256 18.608 -5.669 1.00 59.01 O
425 ATOM 77 ND2 ASN N 553 14.006 18.540 -7.412 1.00 57.62 N
426 ATOM 78 H ASN N 553 18.168 16.200 -8.470 1.00 0.00 H
427 ATOM 79 HD21 ASN N 553 13.333 19.036 -6.902 1.00 0.00 H
428 ATOM 80 HD22 ASN N 553 13.822 18.181 -8.313 1.00 0.00 H
429 ATOM 81 N ASN N 554 17.005 14.883 -5.807 1.00 42.25 N
430 ATOM 82 CA ASN N 554 16.731 13.930 -4.736 1.00 43.15 C
431 ATOM 83 C ASN N 554 17.876 13.908 -3.715 1.00 42.63 C
432 ATOM 84 O ASN N 554 17.628 13.893 -2.508 1.00 42.65 O
433 ATOM 85 CB ASN N 554 16.534 12.538 -5.331 1.00 44.49 C
434 ATOM 86 CG ASN N 554 15.340 12.520 -6.239 1.00 48.97 C
435 ATOM 87 OD1 ASN N 554 14.277 13.033 -5.925 1.00 51.91 O
436 ATOM 88 ND2 ASN N 554 15.485 12.022 -7.460 1.00 52.70 N
437 ATOM 89 H ASN N 554 17.137 14.573 -6.736 1.00 0.00 H
438 ATOM 90 HD21 ASN N 554 14.691 11.924 -8.059 1.00 0.00 H
439 ATOM 91 HD22 ASN N 554 16.321 11.585 -7.671 1.00 0.00 H
440 ATOM 92 N LEU N 555 19.125 14.034 -4.177 1.00 41.19 N
441 ATOM 93 CA LEU N 555 20.270 14.065 -3.310 1.00 39.88 C
442 ATOM 94 C LEU N 555 20.274 15.341 -2.498 1.00 40.16 C
443 ATOM 95 O LEU N 555 20.383 15.280 -1.272 1.00 40.42 O
444 ATOM 96 CB LEU N 555 21.556 13.984 -4.115 1.00 37.85 C
445 ATOM 97 CG LEU N 555 21.762 12.724 -4.945 1.00 38.85 C
446 ATOM 98 CD1 LEU N 555 23.106 12.783 -5.687 1.00 39.10 C
447 ATOM 99 CD2 LEU N 555 21.643 11.526 -4.019 1.00 36.44 C
448 ATOM 100 H LEU N 555 19.245 14.101 -5.145 1.00 0.00 H
449 ATOM 101 N LEU N 556 20.097 16.504 -3.139 1.00 39.83 N
450 ATOM 102 CA LEU N 556 20.056 17.800 -2.490 1.00 39.00 C
451 ATOM 103 C LEU N 556 18.997 17.825 -1.428 1.00 40.28 C
452 ATOM 104 O LEU N 556 19.251 18.290 -0.326 1.00 40.24 O
453 ATOM 105 CB LEU N 556 19.769 18.896 -3.504 1.00 37.52 C
454 ATOM 106 CG LEU N 556 19.826 20.327 -2.982 1.00 35.51 C
455 ATOM 107 CD1 LEU N 556 21.227 20.634 -2.595 1.00 38.30 C
456 ATOM 108 CD2 LEU N 556 19.383 21.304 -4.051 1.00 35.56 C
457 ATOM 109 H LEU N 556 20.042 16.470 -4.118 1.00 0.00 H
458 ATOM 110 N ARG N 557 17.823 17.292 -1.689 1.00 41.01 N
459 ATOM 111 CA ARG N 557 16.776 17.288 -0.685 1.00 42.31 C
460 ATOM 112 C ARG N 557 17.200 16.394 0.467 1.00 42.26 C
461 ATOM 113 O ARG N 557 17.012 16.740 1.622 1.00 42.69 O
462 ATOM 114 CB ARG N 557 15.457 16.809 -1.356 1.00 45.42 C
463 ATOM 115 CG ARG N 557 14.746 17.951 -2.111 1.00 50.30 C
464 ATOM 116 CD ARG N 557 13.344 17.553 -2.601 1.00 57.56 C
465 ATOM 117 NE ARG N 557 13.280 16.625 -3.751 1.00 64.22 N
466 ATOM 118 CZ ARG N 557 12.355 15.631 -3.918 1.00 63.91 C
467 ATOM 119 NH1 ARG N 557 11.397 15.396 -3.011 1.00 64.47 N
468 ATOM 120 NH2 ARG N 557 12.335 14.867 -5.036 1.00 59.98 N
469 ATOM 121 H ARG N 557 17.638 16.953 -2.607 1.00 0.00 H
470 ATOM 122 HE ARG N 557 13.950 16.746 -4.463 1.00 0.00 H
471 ATOM 123 HH11 ARG N 557 11.350 15.933 -2.167 1.00 0.00 H
472 ATOM 124 HH12 ARG N 557 10.752 14.634 -3.142 1.00 0.00 H
473 ATOM 125 HH21 ARG N 557 12.994 15.016 -5.779 1.00 0.00 H
474 ATOM 126 HH22 ARG N 557 11.659 14.126 -5.135 1.00 0.00 H
475 ATOM 127 N ALA N 558 17.915 15.313 0.192 1.00 41.57 N
476 ATOM 128 CA ALA N 558 18.387 14.409 1.226 1.00 41.10 C
477 ATOM 129 C ALA N 558 19.392 15.061 2.144 1.00 40.54 C
478 ATOM 130 O ALA N 558 19.295 14.930 3.360 1.00 39.05 O
479 ATOM 131 CB ALA N 558 19.030 13.199 0.587 1.00 41.90 C
480 ATOM 132 H ALA N 558 18.173 15.144 -0.746 1.00 0.00 H
481 ATOM 133 N ILE N 559 20.294 15.861 1.569 1.00 41.09 N
482 ATOM 134 CA ILE N 559 21.309 16.634 2.316 1.00 40.49 C
483 ATOM 135 C ILE N 559 20.614 17.708 3.169 1.00 41.59 C
484 ATOM 136 O ILE N 559 20.961 17.946 4.334 1.00 41.89 O
485 ATOM 137 CB ILE N 559 22.333 17.310 1.315 1.00 37.40 C
486 ATOM 138 CG1 ILE N 559 23.112 16.223 0.558 1.00 35.03 C
487 ATOM 139 CG2 ILE N 559 23.294 18.213 2.061 1.00 36.22 C
488 ATOM 140 CD1 ILE N 559 23.944 16.723 -0.634 1.00 29.22 C
489 ATOM 141 H ILE N 559 20.262 15.968 0.586 1.00 0.00 H
490 ATOM 142 N GLU N 560 19.595 18.377 2.634 1.00 41.05 N
491 ATOM 143 CA GLU N 560 18.927 19.411 3.378 1.00 41.53 C
492 ATOM 144 C GLU N 560 18.194 18.774 4.529 1.00 41.42 C
493 ATOM 145 O GLU N 560 18.199 19.290 5.659 1.00 42.58 O
494 ATOM 146 CB GLU N 560 17.950 20.139 2.504 1.00 42.94 C
495 ATOM 147 CG GLU N 560 18.559 20.916 1.342 1.00 49.98 C
496 ATOM 148 CD GLU N 560 17.569 21.635 0.403 1.00 56.47 C
497 ATOM 149 OE1 GLU N 560 16.353 21.580 0.624 1.00 58.21 O
498 ATOM 150 OE2 GLU N 560 18.018 22.257 -0.566 1.00 56.22 O
499 ATOM 151 H GLU N 560 19.338 18.191 1.696 1.00 0.00 H
500 ATOM 152 N ALA N 561 17.605 17.606 4.311 1.00 41.55 N
501 ATOM 153 CA ALA N 561 16.886 16.905 5.362 1.00 41.77 C
502 ATOM 154 C ALA N 561 17.880 16.505 6.441 1.00 42.70 C
503 ATOM 155 O ALA N 561 17.661 16.726 7.641 1.00 42.40 O
504 ATOM 156 CB ALA N 561 16.221 15.671 4.797 1.00 39.29 C
505 ATOM 157 H ALA N 561 17.617 17.230 3.403 1.00 0.00 H
506 ATOM 158 N GLN N 562 19.053 16.076 6.014 1.00 43.26 N
507 ATOM 159 CA GLN N 562 20.042 15.666 6.986 1.00 43.97 C
508 ATOM 160 C GLN N 562 20.607 16.819 7.771 1.00 43.53 C
509 ATOM 161 O GLN N 562 20.989 16.658 8.934 1.00 43.63 O
510 ATOM 162 CB GLN N 562 21.194 14.960 6.319 1.00 45.81 C
511 ATOM 163 CG GLN N 562 20.703 13.620 5.857 1.00 48.45 C
512 ATOM 164 CD GLN N 562 21.844 12.875 5.276 1.00 52.27 C
513 ATOM 165 OE1 GLN N 562 22.693 13.426 4.578 1.00 54.50 O
514 ATOM 166 NE2 GLN N 562 21.828 11.590 5.556 1.00 54.42 N
515 ATOM 167 H GLN N 562 19.263 16.023 5.043 1.00 0.00 H
516 ATOM 168 HE21 GLN N 562 22.558 11.067 5.175 1.00 0.00 H
517 ATOM 169 HE22 GLN N 562 21.094 11.248 6.104 1.00 0.00 H
518 ATOM 170 N GLN N 563 20.651 17.976 7.121 1.00 42.95 N
519 ATOM 171 CA GLN N 563 21.100 19.166 7.761 1.00 43.75 C
520 ATOM 172 C GLN N 563 20.156 19.484 8.886 1.00 44.90 C
521 ATOM 173 O GLN N 563 20.607 19.846 9.965 1.00 45.57 O
522 ATOM 174 CB GLN N 563 21.149 20.323 6.777 1.00 41.93 C
523 ATOM 175 CG GLN N 563 21.818 21.547 7.400 1.00 41.15 C
524 ATOM 176 CD GLN N 563 23.189 21.261 8.013 1.00 42.08 C
525 ATOM 177 OE1 GLN N 563 23.917 20.363 7.583 1.00 48.51 O
526 ATOM 178 NE2 GLN N 563 23.627 21.967 9.043 1.00 39.35 N
527 ATOM 179 H GLN N 563 20.474 17.971 6.162 1.00 0.00 H
528 ATOM 180 HE21 GLN N 563 24.526 21.732 9.369 1.00 0.00 H
529 ATOM 181 HE22 GLN N 563 23.085 22.653 9.451 1.00 0.00 H
530 ATOM 182 N HIS N 564 18.842 19.364 8.714 1.00 46.08 N
531 ATOM 183 CA HIS N 564 17.909 19.582 9.830 1.00 47.34 C
532 ATOM 184 C HIS N 564 18.133 18.647 10.985 1.00 46.35 C
533 ATOM 185 O HIS N 564 18.167 19.105 12.118 1.00 45.28 O
534 ATOM 186 CB HIS N 564 16.508 19.405 9.372 1.00 52.29 C
535 ATOM 187 CG HIS N 564 16.122 20.497 8.389 1.00 58.12 C
536 ATOM 188 ND1 HIS N 564 15.024 20.554 7.683 1.00 63.16 N
537 ATOM 189 CD2 HIS N 564 16.858 21.617 8.051 1.00 61.99 C
538 ATOM 190 CE1 HIS N 564 15.029 21.609 6.945 1.00 62.90 C
539 ATOM 191 NE2 HIS N 564 16.140 22.240 7.177 1.00 62.40 N
540 ATOM 192 H HIS N 564 18.535 19.251 7.783 1.00 0.00 H
541 ATOM 193 HD1 HIS N 564 14.318 19.929 7.750 1.00 0.00 H
542 ATOM 194 HE2 HIS N 564 16.408 23.027 6.657 1.00 0.00 H
543 ATOM 195 N LEU N 565 18.352 17.382 10.651 1.00 46.30 N
544 ATOM 196 CA LEU N 565 18.728 16.389 11.627 1.00 47.50 C
545 ATOM 197 C LEU N 565 20.023 16.771 12.360 1.00 47.96 C
546 ATOM 198 O LEU N 565 20.106 16.694 13.603 1.00 47.27 O
547 ATOM 199 CB LEU N 565 18.955 15.028 10.980 1.00 48.98 C
548 ATOM 200 CG LEU N 565 17.893 13.938 10.810 1.00 50.24 C
549 ATOM 201 CD1 LEU N 565 18.612 12.580 10.876 1.00 49.28 C
550 ATOM 202 CD2 LEU N 565 16.843 13.988 11.920 1.00 52.14 C
551 ATOM 203 H LEU N 565 18.325 17.139 9.702 1.00 0.00 H
552 ATOM 204 N LEU N 566 21.033 17.258 11.622 1.00 47.51 N
553 ATOM 205 CA LEU N 566 22.278 17.718 12.229 1.00 48.90 C
554 ATOM 206 C LEU N 566 22.041 18.835 13.232 1.00 48.39 C
555 ATOM 207 O LEU N 566 22.563 18.779 14.346 1.00 47.61 O
556 ATOM 208 CB LEU N 566 23.299 18.205 11.144 1.00 50.19 C
557 ATOM 209 CG LEU N 566 24.223 17.163 10.521 1.00 50.83 C
558 ATOM 210 CD1 LEU N 566 24.767 17.627 9.151 1.00 45.73 C
559 ATOM 211 CD2 LEU N 566 25.295 16.848 11.579 1.00 50.85 C
560 ATOM 212 H LEU N 566 20.921 17.339 10.656 1.00 0.00 H
561 ATOM 213 N GLN N 567 21.182 19.797 12.902 1.00 48.03 N
562 ATOM 214 CA GLN N 567 20.839 20.897 13.794 1.00 48.69 C
563 ATOM 215 C GLN N 567 20.124 20.425 15.041 1.00 48.44 C
564 ATOM 216 O GLN N 567 20.379 20.878 16.165 1.00 48.89 O
565 ATOM 217 CB GLN N 567 19.940 21.927 13.071 1.00 49.47 C
566 ATOM 218 CG GLN N 567 20.632 22.647 11.906 1.00 56.49 C
567 ATOM 219 CD GLN N 567 21.964 23.290 12.278 1.00 63.24 C
568 ATOM 220 OE1 GLN N 567 22.393 23.265 13.426 1.00 66.99 O
569 ATOM 221 NE2 GLN N 567 22.723 23.924 11.394 1.00 68.66 N
570 ATOM 222 H GLN N 567 20.769 19.768 12.006 1.00 0.00 H
571 ATOM 223 HE21 GLN N 567 23.539 24.303 11.833 1.00 0.00 H
572 ATOM 224 HE22 GLN N 567 22.514 24.033 10.471 1.00 0.00 H
573 ATOM 225 N LEU N 568 19.313 19.365 14.871 1.00 48.05 N
574 ATOM 226 CA LEU N 568 18.513 18.907 15.980 1.00 47.97 C
575 ATOM 227 C LEU N 568 19.410 18.201 16.958 1.00 47.65 C
576 ATOM 228 O LEU N 568 19.319 18.457 18.167 1.00 48.06 O
577 ATOM 229 CB LEU N 568 17.399 18.019 15.472 1.00 47.11 C
578 ATOM 230 CG LEU N 568 16.441 18.651 14.453 1.00 52.05 C
579 ATOM 231 CD1 LEU N 568 15.376 17.669 14.033 1.00 49.38 C
580 ATOM 232 CD2 LEU N 568 15.844 19.917 15.044 1.00 53.06 C
581 ATOM 233 H LEU N 568 19.352 18.869 14.024 1.00 0.00 H
582 ATOM 234 N THR N 569 20.343 17.385 16.474 1.00 47.68 N
583 ATOM 235 CA THR N 569 21.300 16.706 17.345 1.00 46.82 C
584 ATOM 236 C THR N 569 22.179 17.733 18.051 1.00 46.78 C
585 ATOM 237 O THR N 569 22.428 17.562 19.238 1.00 46.53 O
586 ATOM 238 CB THR N 569 22.196 15.706 16.513 1.00 48.47 C
587 ATOM 239 OG1 THR N 569 22.896 16.453 15.512 1.00 50.39 O
588 ATOM 240 CG2 THR N 569 21.367 14.574 15.887 1.00 45.02 C
589 ATOM 241 H THR N 569 20.365 17.208 15.510 1.00 0.00 H
590 ATOM 242 HG1 THR N 569 22.309 16.916 14.917 1.00 0.00 H
591 ATOM 243 N VAL N 570 22.568 18.851 17.411 1.00 46.51 N
592 ATOM 244 CA VAL N 570 23.388 19.879 18.056 1.00 46.07 C
593 ATOM 245 C VAL N 570 22.584 20.543 19.173 1.00 46.10 C
594 ATOM 246 O VAL N 570 23.109 20.791 20.268 1.00 46.19 O
595 ATOM 247 CB VAL N 570 23.824 20.975 17.067 1.00 46.87 C
596 ATOM 248 CG1 VAL N 570 24.628 22.078 17.767 1.00 43.56 C
597 ATOM 249 CG2 VAL N 570 24.698 20.324 16.003 1.00 47.58 C
598 ATOM 250 H VAL N 570 22.267 19.018 16.480 1.00 0.00 H
599 ATOM 251 N TRP N 571 21.311 20.824 18.901 1.00 44.96 N
600 ATOM 252 CA TRP N 571 20.448 21.354 19.916 1.00 45.54 C
601 ATOM 253 C TRP N 571 20.408 20.357 21.079 1.00 45.70 C
602 ATOM 254 O TRP N 571 20.466 20.796 22.237 1.00 46.48 O
603 ATOM 255 CB TRP N 571 19.025 21.547 19.422 1.00 45.68 C
604 ATOM 256 CG TRP N 571 18.046 21.979 20.538 1.00 47.31 C
605 ATOM 257 CD1 TRP N 571 17.853 23.309 20.778 1.00 47.86 C
606 ATOM 258 CD2 TRP N 571 17.291 21.171 21.401 1.00 48.92 C
607 ATOM 259 NE1 TRP N 571 16.991 23.361 21.767 1.00 47.92 N
608 ATOM 260 CE2 TRP N 571 16.630 22.132 22.175 1.00 47.99 C
609 ATOM 261 CE3 TRP N 571 17.056 19.805 21.674 1.00 48.37 C
610 ATOM 262 CZ2 TRP N 571 15.742 21.753 23.189 1.00 46.81 C
611 ATOM 263 CZ3 TRP N 571 16.181 19.419 22.697 1.00 46.38 C
612 ATOM 264 CH2 TRP N 571 15.524 20.395 23.451 1.00 47.44 C
613 ATOM 265 H TRP N 571 20.993 20.625 17.998 1.00 0.00 H
614 ATOM 266 HE1 TRP N 571 16.632 24.201 22.162 1.00 0.00 H
615 ATOM 267 N GLY N 572 20.356 19.036 20.842 1.00 45.29 N
616 ATOM 268 CA GLY N 572 20.270 18.034 21.892 1.00 44.49 C
617 ATOM 269 C GLY N 572 21.532 18.044 22.719 1.00 44.03 C
618 ATOM 270 O GLY N 572 21.491 18.102 23.948 1.00 43.66 O
619 ATOM 271 H GLY N 572 20.483 18.736 19.917 1.00 0.00 H
620 ATOM 272 N ILE N 573 22.671 18.122 22.031 1.00 44.11 N
621 ATOM 273 CA ILE N 573 23.986 18.156 22.666 1.00 44.64 C
622 ATOM 274 C ILE N 573 24.148 19.402 23.527 1.00 45.83 C
623 ATOM 275 O ILE N 573 24.571 19.300 24.666 1.00 46.58 O
624 ATOM 276 CB ILE N 573 25.125 18.159 21.622 1.00 44.82 C
625 ATOM 277 CG1 ILE N 573 25.094 16.885 20.810 1.00 43.85 C
626 ATOM 278 CG2 ILE N 573 26.482 18.303 22.325 1.00 44.82 C
627 ATOM 279 CD1 ILE N 573 26.010 16.983 19.585 1.00 44.87 C
628 ATOM 280 H ILE N 573 22.603 18.229 21.056 1.00 0.00 H
629 ATOM 281 N LYS N 574 23.840 20.594 23.044 1.00 46.57 N
630 ATOM 282 CA LYS N 574 24.001 21.819 23.817 1.00 47.39 C
631 ATOM 283 C LYS N 574 23.075 21.810 25.027 1.00 47.64 C
632 ATOM 284 O LYS N 574 23.456 22.221 26.103 1.00 47.42 O
633 ATOM 285 CB LYS N 574 23.679 23.041 22.944 1.00 47.81 C
634 ATOM 286 CG LYS N 574 24.626 23.233 21.776 1.00 47.81 C
635 ATOM 287 CD LYS N 574 24.343 24.597 21.117 1.00 49.66 C
636 ATOM 288 CE LYS N 574 25.235 24.786 19.879 1.00 57.06 C
637 ATOM 289 NZ LYS N 574 25.047 26.026 19.167 1.00 51.95 N
638 ATOM 290 H LYS N 574 23.447 20.634 22.137 1.00 0.00 H
639 ATOM 291 HZ1 LYS N 574 24.056 26.097 18.850 1.00 0.00 H
640 ATOM 292 HZ2 LYS N 574 25.302 26.787 19.816 1.00 0.00 H
641 ATOM 293 HZ3 LYS N 574 25.671 26.035 18.326 1.00 0.00 H
642 ATOM 294 N GLN N 575 21.863 21.301 24.898 1.00 47.76 N
643 ATOM 295 CA GLN N 575 20.947 21.160 26.010 1.00 49.56 C
644 ATOM 296 C GLN N 575 21.523 20.277 27.101 1.00 50.70 C
645 ATOM 297 O GLN N 575 21.530 20.599 28.288 1.00 50.85 O
646 ATOM 298 CB GLN N 575 19.690 20.480 25.617 1.00 51.27 C
647 ATOM 299 CG GLN N 575 18.703 21.312 24.814 1.00 53.77 C
648 ATOM 300 CD GLN N 575 18.143 22.472 25.591 1.00 56.45 C
649 ATOM 301 OE1 GLN N 575 17.537 22.387 26.656 1.00 59.04 O
650 ATOM 302 NE2 GLN N 575 18.305 23.636 25.024 1.00 57.29 N
651 ATOM 303 H GLN N 575 21.606 20.942 24.016 1.00 0.00 H
652 ATOM 304 HE21 GLN N 575 17.915 24.394 25.512 1.00 0.00 H
653 ATOM 305 HE22 GLN N 575 18.755 23.713 24.154 1.00 0.00 H
654 ATOM 306 N LEU N 576 22.054 19.126 26.704 1.00 52.27 N
655 ATOM 307 CA LEU N 576 22.609 18.227 27.703 1.00 54.14 C
656 ATOM 308 C LEU N 576 23.887 18.797 28.277 1.00 55.59 C
657 ATOM 309 O LEU N 576 24.135 18.667 29.472 1.00 55.72 O
658 ATOM 310 CB LEU N 576 22.892 16.841 27.117 1.00 51.84 C
659 ATOM 311 CG LEU N 576 21.688 16.085 26.553 1.00 52.59 C
660 ATOM 312 CD1 LEU N 576 22.138 14.746 26.001 1.00 50.01 C
661 ATOM 313 CD2 LEU N 576 20.643 15.931 27.638 1.00 51.10 C
662 ATOM 314 H LEU N 576 22.073 18.904 25.743 1.00 0.00 H
663 ATOM 315 N GLN N 577 24.692 19.489 27.474 1.00 57.40 N
664 ATOM 316 CA GLN N 577 25.921 20.110 27.929 1.00 59.81 C
665 ATOM 317 C GLN N 577 25.672 21.245 28.915 1.00 62.47 C
666 ATOM 318 O GLN N 577 26.453 21.404 29.852 1.00 62.30 O
667 ATOM 319 CB GLN N 577 26.708 20.620 26.730 1.00 57.05 C
668 ATOM 320 CG GLN N 577 28.060 21.087 27.186 1.00 58.22 C
669 ATOM 321 CD GLN N 577 28.180 22.600 27.330 1.00 60.01 C
670 ATOM 322 OE1 GLN N 577 27.202 23.340 27.358 1.00 60.52 O
671 ATOM 323 NE2 GLN N 577 29.385 23.134 27.363 1.00 61.54 N
672 ATOM 324 H GLN N 577 24.455 19.535 26.530 1.00 0.00 H
673 ATOM 325 HE21 GLN N 577 29.399 24.107 27.430 1.00 0.00 H
674 ATOM 326 HE22 GLN N 577 30.164 22.554 27.335 1.00 0.00 H
675 ATOM 327 N ALA N 578 24.584 21.997 28.775 1.00 65.04 N
676 ATOM 328 CA ALA N 578 24.312 23.121 29.647 1.00 67.52 C
677 ATOM 329 C ALA N 578 24.101 22.643 31.062 1.00 69.93 C
678 ATOM 330 O ALA N 578 24.379 23.346 32.025 1.00 70.22 O
679 ATOM 331 CB ALA N 578 23.056 23.840 29.207 1.00 66.26 C
680 ATOM 332 H ALA N 578 23.987 21.810 28.016 1.00 0.00 H
681 ATOM 333 N ARG N 579 23.604 21.407 31.195 1.00 72.80 N
682 ATOM 334 CA ARG N 579 23.277 20.834 32.491 1.00 76.15 C
683 ATOM 335 C ARG N 579 24.297 19.924 33.116 1.00 77.71 C
684 ATOM 336 O ARG N 579 24.155 19.391 34.212 1.00 78.20 O
685 ATOM 337 CB ARG N 579 21.939 20.093 32.368 1.00 77.38 C
686 ATOM 338 CG ARG N 579 20.802 20.968 31.853 1.00 80.38 C
687 ATOM 339 CD ARG N 579 19.487 20.222 31.726 1.00 84.49 C
688 ATOM 340 NE ARG N 579 18.438 21.069 31.147 1.00 88.84 N
689 ATOM 341 CZ ARG N 579 17.385 20.587 30.457 1.00 91.52 C
690 ATOM 342 NH1 ARG N 579 17.230 19.303 30.253 1.00 94.12 N
691 ATOM 343 NH2 ARG N 579 16.430 21.352 29.931 1.00 90.71 N
692 ATOM 344 H ARG N 579 23.402 20.913 30.376 1.00 0.00 H
693 ATOM 345 HE ARG N 579 18.509 22.039 31.265 1.00 0.00 H
694 ATOM 346 HH11 ARG N 579 17.879 18.631 30.623 1.00 0.00 H
695 ATOM 347 HH12 ARG N 579 16.423 18.975 29.754 1.00 0.00 H
696 ATOM 348 HH21 ARG N 579 16.473 22.346 30.014 1.00 0.00 H
697 ATOM 349 HH22 ARG N 579 15.675 20.923 29.427 1.00 0.00 H
698 ATOM 350 N ILE N 580 25.362 19.713 32.371 1.00 79.12 N
699 ATOM 351 CA ILE N 580 26.445 18.772 32.675 1.00 81.05 C
700 ATOM 352 C ILE N 580 27.660 19.565 32.303 1.00 82.42 C
701 ATOM 353 O ILE N 580 28.531 19.018 31.659 1.00 83.59 O
702 ATOM 354 CB ILE N 580 26.246 17.503 31.784 1.00 80.80 C
703 ATOM 355 CG1 ILE N 580 25.193 16.697 32.429 1.00 84.04 C
704 ATOM 356 CG2 ILE N 580 27.451 16.589 31.650 1.00 78.88 C
705 ATOM 357 CD1 ILE N 580 24.516 16.191 31.215 1.00 86.00 C
706 ATOM 358 H ILE N 580 25.445 20.241 31.548 1.00 0.00 H
707 ATOM 359 N LEU N 581 27.698 20.865 32.557 1.00 83.28 N
708 ATOM 360 CA LEU N 581 28.887 21.706 32.347 1.00 83.95 C
709 ATOM 361 C LEU N 581 28.597 23.173 32.668 1.00 84.95 C
710 ATOM 362 O LEU N 581 27.778 23.359 33.577 1.00 88.48 O
711 ATOM 363 CB LEU N 581 29.461 21.581 30.920 1.00 82.81 C
712 ATOM 364 CG LEU N 581 30.924 21.079 30.935 1.00 80.52 C
713 ATOM 365 CD1 LEU N 581 31.242 20.050 32.038 1.00 78.52 C
714 ATOM 366 CD2 LEU N 581 31.148 20.566 29.548 1.00 80.15 C
715 ATOM 367 H LEU N 581 26.907 21.292 32.938 1.00 0.00 H
716 TER 368 LEU N 581
717 HETATM 369 C ACE C 627 11.678 19.563 23.916 1.00 59.46 C
718 HETATM 370 O ACE C 627 11.509 19.280 22.723 1.00 59.59 O
719 HETATM 371 CH3 ACE C 627 11.401 20.961 24.478 1.00 59.14 C
720 ATOM 372 N TRP C 628 11.939 18.567 24.754 1.00 59.45 N
721 ATOM 373 CA TRP C 628 12.345 17.262 24.249 1.00 58.85 C
722 ATOM 374 C TRP C 628 11.305 16.438 23.468 1.00 59.28 C
723 ATOM 375 O TRP C 628 11.646 15.639 22.589 1.00 59.31 O
724 ATOM 376 CB TRP C 628 12.905 16.491 25.449 1.00 56.27 C
725 ATOM 377 CG TRP C 628 14.324 16.987 25.710 1.00 52.28 C
726 ATOM 378 CD1 TRP C 628 14.560 17.945 26.654 1.00 52.77 C
727 ATOM 379 CD2 TRP C 628 15.466 16.576 25.059 1.00 52.52 C
728 ATOM 380 NE1 TRP C 628 15.852 18.149 26.605 1.00 53.20 N
729 ATOM 381 CE2 TRP C 628 16.442 17.360 25.680 1.00 53.25 C
730 ATOM 382 CE3 TRP C 628 15.833 15.676 24.060 1.00 49.19 C
731 ATOM 383 CZ2 TRP C 628 17.793 17.256 25.297 1.00 50.70 C
732 ATOM 384 CZ3 TRP C 628 17.180 15.570 23.699 1.00 49.98 C
733 ATOM 385 CH2 TRP C 628 18.158 16.350 24.304 1.00 47.48 C
734 ATOM 386 H TRP C 628 11.881 18.708 25.724 1.00 0.00 H
735 ATOM 387 HE1 TRP C 628 16.338 18.759 27.208 1.00 0.00 H
736 ATOM 388 N MET C 629 9.992 16.635 23.651 1.00 59.74 N
737 ATOM 389 CA MET C 629 9.041 15.870 22.852 1.00 60.58 C
738 ATOM 390 C MET C 629 8.978 16.434 21.441 1.00 59.92 C
739 ATOM 391 O MET C 629 8.878 15.698 20.450 1.00 59.94 O
740 ATOM 392 CB MET C 629 7.644 15.848 23.489 1.00 63.71 C
741 ATOM 393 CG MET C 629 7.364 16.823 24.657 1.00 68.98 C
742 ATOM 394 SD MET C 629 6.220 16.291 25.948 1.00 72.59 S
743 ATOM 395 CE MET C 629 4.843 16.119 24.844 1.00 72.83 C
744 ATOM 396 H MET C 629 9.728 17.227 24.356 1.00 0.00 H
745 ATOM 397 N GLU C 630 9.151 17.749 21.302 1.00 59.19 N
746 ATOM 398 CA GLU C 630 9.179 18.350 19.990 1.00 59.94 C
747 ATOM 399 C GLU C 630 10.391 17.903 19.195 1.00 59.73 C
748 ATOM 400 O GLU C 630 10.317 17.666 17.988 1.00 58.71 O
749 ATOM 401 CB GLU C 630 9.192 19.876 20.063 1.00 62.30 C
750 ATOM 402 CG GLU C 630 9.263 20.558 18.693 1.00 66.55 C
751 ATOM 403 CD GLU C 630 8.214 20.271 17.616 1.00 69.57 C
752 ATOM 404 OE1 GLU C 630 7.325 19.430 17.788 1.00 71.12 O
753 ATOM 405 OE2 GLU C 630 8.304 20.921 16.577 1.00 71.20 O
754 ATOM 406 H GLU C 630 9.289 18.287 22.086 1.00 0.00 H
755 ATOM 407 N TRP C 631 11.517 17.795 19.893 1.00 60.09 N
756 ATOM 408 CA TRP C 631 12.758 17.353 19.309 1.00 60.33 C
757 ATOM 409 C TRP C 631 12.541 15.931 18.819 1.00 61.17 C
758 ATOM 410 O TRP C 631 12.869 15.598 17.708 1.00 61.33 O
759 ATOM 411 CB TRP C 631 13.836 17.478 20.395 1.00 56.29 C
760 ATOM 412 CG TRP C 631 15.206 16.925 19.960 1.00 54.47 C
761 ATOM 413 CD1 TRP C 631 16.103 17.708 19.291 1.00 54.11 C
762 ATOM 414 CD2 TRP C 631 15.644 15.637 20.169 1.00 50.58 C
763 ATOM 415 NE1 TRP C 631 17.137 16.928 19.120 1.00 53.39 N
764 ATOM 416 CE2 TRP C 631 16.924 15.687 19.621 1.00 50.81 C
765 ATOM 417 CE3 TRP C 631 15.169 14.490 20.782 1.00 44.66 C
766 ATOM 418 CZ2 TRP C 631 17.755 14.558 19.662 1.00 48.32 C
767 ATOM 419 CZ3 TRP C 631 15.995 13.360 20.809 1.00 45.04 C
768 ATOM 420 CH2 TRP C 631 17.274 13.377 20.242 1.00 45.24 C
769 ATOM 421 H TRP C 631 11.515 18.006 20.858 1.00 0.00 H
770 ATOM 422 HE1 TRP C 631 17.965 17.239 18.688 1.00 0.00 H
771 ATOM 423 N ASP C 632 11.873 15.089 19.562 1.00 62.54 N
772 ATOM 424 CA ASP C 632 11.600 13.733 19.160 1.00 64.59 C
773 ATOM 425 C ASP C 632 10.784 13.653 17.877 1.00 65.43 C
774 ATOM 426 O ASP C 632 11.049 12.839 16.989 1.00 65.87 O
775 ATOM 427 CB ASP C 632 10.801 13.059 20.184 1.00 66.75 C
776 ATOM 428 CG ASP C 632 11.553 11.867 20.759 1.00 70.81 C
777 ATOM 429 OD1 ASP C 632 11.763 10.875 20.036 1.00 73.19 O
778 ATOM 430 OD2 ASP C 632 11.864 12.009 21.934 1.00 73.17 O
779 ATOM 431 H ASP C 632 11.482 15.413 20.422 1.00 0.00 H
780 ATOM 432 N ARG C 633 9.741 14.481 17.788 1.00 65.95 N
781 ATOM 433 CA ARG C 633 8.846 14.452 16.645 1.00 66.10 C
782 ATOM 434 C ARG C 633 9.628 15.030 15.464 1.00 64.57 C
783 ATOM 435 O ARG C 633 9.583 14.449 14.377 1.00 64.74 O
784 ATOM 436 CB ARG C 633 7.586 15.329 16.804 1.00 70.93 C
785 ATOM 437 CG ARG C 633 6.473 15.063 17.832 1.00 77.51 C
786 ATOM 438 CD ARG C 633 5.742 16.383 18.096 1.00 83.59 C
787 ATOM 439 NE ARG C 633 5.101 16.320 19.404 1.00 90.92 N
788 ATOM 440 CZ ARG C 633 3.946 16.916 19.715 1.00 96.53 C
789 ATOM 441 NH1 ARG C 633 3.295 17.634 18.820 1.00 99.82 N
790 ATOM 442 NH2 ARG C 633 3.344 16.753 20.891 1.00 99.12 N
791 ATOM 443 H ARG C 633 9.604 15.123 18.523 1.00 0.00 H
792 ATOM 444 HE ARG C 633 5.536 15.785 20.096 1.00 0.00 H
793 ATOM 445 HH11 ARG C 633 3.715 17.801 17.918 1.00 0.00 H
794 ATOM 446 HH12 ARG C 633 2.486 18.174 19.079 1.00 0.00 H
795 ATOM 447 HH21 ARG C 633 3.713 16.130 21.573 1.00 0.00 H
796 ATOM 448 HH22 ARG C 633 2.491 17.256 21.077 1.00 0.00 H
797 ATOM 449 N GLU C 634 10.397 16.100 15.645 1.00 62.76 N
798 ATOM 450 CA GLU C 634 11.159 16.676 14.569 1.00 61.33 C
799 ATOM 451 C GLU C 634 12.229 15.727 14.081 1.00 60.46 C
800 ATOM 452 O GLU C 634 12.486 15.655 12.877 1.00 61.42 O
801 ATOM 453 CB GLU C 634 11.823 17.935 14.998 1.00 61.32 C
802 ATOM 454 CG GLU C 634 10.784 19.053 14.903 1.00 68.08 C
803 ATOM 455 CD GLU C 634 11.401 20.433 14.751 1.00 74.96 C
804 ATOM 456 OE1 GLU C 634 12.353 20.598 13.977 1.00 76.47 O
805 ATOM 457 OE2 GLU C 634 10.902 21.363 15.384 1.00 77.59 O
806 ATOM 458 H GLU C 634 10.437 16.483 16.554 1.00 0.00 H
807 ATOM 459 N ILE C 635 12.783 14.913 14.993 1.00 59.27 N
808 ATOM 460 CA ILE C 635 13.782 13.906 14.663 1.00 56.77 C
809 ATOM 461 C ILE C 635 13.110 12.816 13.854 1.00 57.26 C
810 ATOM 462 O ILE C 635 13.714 12.292 12.927 1.00 56.53 O
811 ATOM 463 CB ILE C 635 14.429 13.299 15.953 1.00 52.95 C
812 ATOM 464 CG1 ILE C 635 15.236 14.321 16.698 1.00 47.91 C
813 ATOM 465 CG2 ILE C 635 15.388 12.182 15.569 1.00 52.10 C
814 ATOM 466 CD1 ILE C 635 16.358 14.961 15.927 1.00 50.08 C
815 ATOM 467 H ILE C 635 12.540 15.067 15.936 1.00 0.00 H
816 ATOM 468 N ASN C 636 11.854 12.452 14.086 1.00 58.11 N
817 ATOM 469 CA ASN C 636 11.273 11.345 13.347 1.00 58.91 C
818 ATOM 470 C ASN C 636 10.775 11.849 12.030 1.00 59.34 C
819 ATOM 471 O ASN C 636 10.926 11.176 11.020 1.00 59.71 O
820 ATOM 472 CB ASN C 636 10.132 10.719 14.134 1.00 59.74 C
821 ATOM 473 CG ASN C 636 10.632 10.044 15.400 1.00 61.95 C
822 ATOM 474 OD1 ASN C 636 11.698 9.427 15.428 1.00 65.00 O
823 ATOM 475 ND2 ASN C 636 9.938 10.198 16.516 1.00 60.78 N
824 ATOM 476 H ASN C 636 11.345 12.892 14.807 1.00 0.00 H
825 ATOM 477 HD21 ASN C 636 10.323 9.834 17.341 1.00 0.00 H
826 ATOM 478 HD22 ASN C 636 9.118 10.706 16.495 1.00 0.00 H
827 ATOM 479 N ASN C 637 10.278 13.076 12.015 1.00 59.84 N
828 ATOM 480 CA ASN C 637 9.779 13.751 10.816 1.00 61.12 C
829 ATOM 481 C ASN C 637 10.834 13.839 9.723 1.00 61.25 C
830 ATOM 482 O ASN C 637 10.585 13.594 8.538 1.00 61.53 O
831 ATOM 483 CB ASN C 637 9.383 15.219 11.029 1.00 64.01 C
832 ATOM 484 CG ASN C 637 8.112 15.513 11.887 1.00 67.80 C
833 ATOM 485 OD1 ASN C 637 7.302 14.605 12.111 1.00 68.43 O
834 ATOM 486 ND2 ASN C 637 7.948 16.748 12.355 1.00 68.62 N
835 ATOM 487 H ASN C 637 10.230 13.550 12.877 1.00 0.00 H
836 ATOM 488 HD21 ASN C 637 7.144 16.914 12.846 1.00 0.00 H
837 ATOM 489 HD22 ASN C 637 8.650 17.412 12.187 1.00 0.00 H
838 ATOM 490 N TYR C 638 12.033 14.300 10.102 1.00 60.30 N
839 ATOM 491 CA TYR C 638 13.127 14.392 9.169 1.00 58.95 C
840 ATOM 492 C TYR C 638 13.679 13.029 8.854 1.00 58.12 C
841 ATOM 493 O TYR C 638 14.008 12.788 7.698 1.00 58.25 O
842 ATOM 494 CB TYR C 638 14.165 15.327 9.774 1.00 58.34 C
843 ATOM 495 CG TYR C 638 13.667 16.749 9.673 1.00 58.76 C
844 ATOM 496 CD1 TYR C 638 13.303 17.225 8.418 1.00 59.13 C
845 ATOM 497 CD2 TYR C 638 13.521 17.567 10.800 1.00 59.56 C
846 ATOM 498 CE1 TYR C 638 12.850 18.517 8.256 1.00 58.59 C
847 ATOM 499 CE2 TYR C 638 13.091 18.900 10.637 1.00 60.72 C
848 ATOM 500 CZ TYR C 638 12.738 19.343 9.354 1.00 59.43 C
849 ATOM 501 OH TYR C 638 12.451 20.666 9.088 1.00 58.81 O
850 ATOM 502 H TYR C 638 12.162 14.682 11.009 1.00 0.00 H
851 ATOM 503 HH TYR C 638 12.351 20.876 8.165 1.00 0.00 H
852 ATOM 504 N THR C 639 13.706 12.108 9.796 1.00 57.10 N
853 ATOM 505 CA THR C 639 14.134 10.771 9.461 1.00 57.84 C
854 ATOM 506 C THR C 639 13.232 10.085 8.424 1.00 58.82 C
855 ATOM 507 O THR C 639 13.725 9.331 7.554 1.00 58.69 O
856 ATOM 508 CB THR C 639 14.163 9.904 10.683 1.00 57.69 C
857 ATOM 509 OG1 THR C 639 15.110 10.474 11.544 1.00 60.10 O
858 ATOM 510 CG2 THR C 639 14.597 8.478 10.387 1.00 55.45 C
859 ATOM 511 H THR C 639 13.402 12.348 10.690 1.00 0.00 H
860 ATOM 512 HG1 THR C 639 14.818 11.323 11.889 1.00 0.00 H
861 ATOM 513 N SER C 640 11.916 10.315 8.505 1.00 59.42 N
862 ATOM 514 CA SER C 640 10.997 9.745 7.531 1.00 60.07 C
863 ATOM 515 C SER C 640 11.177 10.391 6.160 1.00 58.97 C
864 ATOM 516 O SER C 640 11.169 9.642 5.177 1.00 60.33 O
865 ATOM 517 CB SER C 640 9.549 9.934 7.966 1.00 62.43 C
866 ATOM 518 OG SER C 640 9.343 9.238 9.188 1.00 69.53 O
867 ATOM 519 H SER C 640 11.544 10.854 9.240 1.00 0.00 H
868 ATOM 520 HG SER C 640 9.444 8.298 9.074 1.00 0.00 H
869 ATOM 521 N LEU C 641 11.375 11.710 6.057 1.00 56.88 N
870 ATOM 522 CA LEU C 641 11.619 12.351 4.785 1.00 55.95 C
871 ATOM 523 C LEU C 641 12.948 11.832 4.190 1.00 56.33 C
872 ATOM 524 O LEU C 641 13.039 11.552 2.988 1.00 55.67 O
873 ATOM 525 CB LEU C 641 11.658 13.879 5.006 1.00 53.81 C
874 ATOM 526 CG LEU C 641 11.718 14.767 3.765 1.00 52.82 C
875 ATOM 527 CD1 LEU C 641 10.375 14.703 3.035 1.00 52.33 C
876 ATOM 528 CD2 LEU C 641 12.047 16.198 4.163 1.00 50.59 C
877 ATOM 529 H LEU C 641 11.357 12.252 6.875 1.00 0.00 H
878 ATOM 530 N ILE C 642 13.988 11.612 5.019 1.00 55.99 N
879 ATOM 531 CA ILE C 642 15.290 11.153 4.549 1.00 55.40 C
880 ATOM 532 C ILE C 642 15.163 9.729 4.112 1.00 55.08 C
881 ATOM 533 O ILE C 642 15.740 9.343 3.115 1.00 55.36 O
882 ATOM 534 CB ILE C 642 16.384 11.240 5.647 1.00 54.86 C
883 ATOM 535 CG1 ILE C 642 16.630 12.661 6.041 1.00 53.06 C
884 ATOM 536 CG2 ILE C 642 17.722 10.778 5.097 1.00 57.37 C
885 ATOM 537 CD1 ILE C 642 17.480 12.825 7.287 1.00 48.58 C
886 ATOM 538 H ILE C 642 13.884 11.813 5.980 1.00 0.00 H
887 ATOM 539 N HIS C 643 14.415 8.904 4.785 1.00 55.14 N
888 ATOM 540 CA HIS C 643 14.197 7.568 4.280 1.00 56.94 C
889 ATOM 541 C HIS C 643 13.527 7.512 2.940 1.00 55.82 C
890 ATOM 542 O HIS C 643 13.928 6.699 2.100 1.00 55.49 O
891 ATOM 543 CB HIS C 643 13.347 6.771 5.191 1.00 63.78 C
892 ATOM 544 CG HIS C 643 14.340 6.051 6.088 1.00 73.07 C
893 ATOM 545 ND1 HIS C 643 14.544 4.739 6.144 1.00 78.26 N
894 ATOM 546 CD2 HIS C 643 15.193 6.704 6.938 1.00 77.77 C
895 ATOM 547 CE1 HIS C 643 15.501 4.583 6.998 1.00 81.50 C
896 ATOM 548 NE2 HIS C 643 15.885 5.758 7.472 1.00 81.84 N
897 ATOM 549 H HIS C 643 13.952 9.236 5.598 1.00 0.00 H
898 ATOM 550 HD1 HIS C 643 14.017 4.059 5.688 1.00 0.00 H
899 ATOM 551 HE2 HIS C 643 16.617 5.921 8.100 1.00 0.00 H
900 ATOM 552 N SER C 644 12.502 8.344 2.761 1.00 55.58 N
901 ATOM 553 CA SER C 644 11.826 8.384 1.478 1.00 54.97 C
902 ATOM 554 C SER C 644 12.782 8.888 0.398 1.00 53.50 C
903 ATOM 555 O SER C 644 12.797 8.293 -0.691 1.00 53.52 O
904 ATOM 556 CB SER C 644 10.644 9.369 1.377 1.00 56.29 C
905 ATOM 557 OG SER C 644 9.823 9.759 2.572 1.00 59.92 O
906 ATOM 558 H SER C 644 12.128 8.851 3.524 1.00 0.00 H
907 ATOM 559 HG SER C 644 9.441 8.970 2.959 1.00 0.00 H
908 ATOM 560 N LEU C 645 13.612 9.918 0.673 1.00 51.33 N
909 ATOM 561 CA LEU C 645 14.485 10.438 -0.351 1.00 48.71 C
910 ATOM 562 C LEU C 645 15.593 9.476 -0.651 1.00 48.35 C
911 ATOM 563 O LEU C 645 15.914 9.316 -1.820 1.00 49.33 O
912 ATOM 564 CB LEU C 645 15.027 11.807 0.080 1.00 45.58 C
913 ATOM 565 CG LEU C 645 13.979 12.903 0.305 1.00 39.61 C
914 ATOM 566 CD1 LEU C 645 14.665 14.149 0.710 1.00 41.30 C
915 ATOM 567 CD2 LEU C 645 13.200 13.183 -0.954 1.00 38.15 C
916 ATOM 568 H LEU C 645 13.620 10.325 1.566 1.00 0.00 H
917 ATOM 569 N ILE C 646 16.114 8.734 0.334 1.00 48.24 N
918 ATOM 570 CA ILE C 646 17.178 7.748 0.106 1.00 48.80 C
919 ATOM 571 C ILE C 646 16.595 6.620 -0.736 1.00 51.17 C
920 ATOM 572 O ILE C 646 17.236 6.140 -1.676 1.00 50.43 O
921 ATOM 573 CB ILE C 646 17.720 7.222 1.450 1.00 44.77 C
922 ATOM 574 CG1 ILE C 646 18.414 8.325 2.218 1.00 43.19 C
923 ATOM 575 CG2 ILE C 646 18.745 6.158 1.182 1.00 43.97 C
924 ATOM 576 CD1 ILE C 646 18.854 7.897 3.621 1.00 39.46 C
925 ATOM 577 H ILE C 646 15.785 8.879 1.246 1.00 0.00 H
926 ATOM 578 N GLU C 647 15.348 6.236 -0.482 1.00 54.35 N
927 ATOM 579 CA GLU C 647 14.685 5.186 -1.244 1.00 56.99 C
928 ATOM 580 C GLU C 647 14.377 5.647 -2.682 1.00 57.37 C
929 ATOM 581 O GLU C 647 14.604 4.923 -3.662 1.00 58.06 O
930 ATOM 582 CB GLU C 647 13.408 4.828 -0.527 1.00 62.05 C
931 ATOM 583 CG GLU C 647 12.691 3.564 -1.047 1.00 71.88 C
932 ATOM 584 CD GLU C 647 11.372 3.218 -0.346 1.00 79.96 C
933 ATOM 585 OE1 GLU C 647 10.947 3.931 0.578 1.00 83.26 O
934 ATOM 586 OE2 GLU C 647 10.766 2.217 -0.738 1.00 83.60 O
935 ATOM 587 H GLU C 647 14.843 6.711 0.208 1.00 0.00 H
936 ATOM 588 N GLU C 648 13.876 6.871 -2.874 1.00 57.16 N
937 ATOM 589 CA GLU C 648 13.588 7.431 -4.178 1.00 57.13 C
938 ATOM 590 C GLU C 648 14.863 7.517 -4.984 1.00 55.73 C
939 ATOM 591 O GLU C 648 14.864 7.188 -6.175 1.00 55.55 O
940 ATOM 592 CB GLU C 648 13.051 8.796 -4.039 1.00 62.05 C
941 ATOM 593 CG GLU C 648 12.503 9.437 -5.318 1.00 74.11 C
942 ATOM 594 CD GLU C 648 11.969 10.872 -5.126 1.00 85.94 C
943 ATOM 595 OE1 GLU C 648 11.991 11.409 -4.008 1.00 91.79 O
944 ATOM 596 OE2 GLU C 648 11.521 11.471 -6.110 1.00 88.20 O
945 ATOM 597 H GLU C 648 13.711 7.409 -2.074 1.00 0.00 H
946 ATOM 598 N SER C 649 15.950 7.961 -4.364 1.00 54.84 N
947 ATOM 599 CA SER C 649 17.251 8.032 -4.994 1.00 53.47 C
948 ATOM 600 C SER C 649 17.811 6.694 -5.403 1.00 52.80 C
949 ATOM 601 O SER C 649 18.368 6.564 -6.482 1.00 53.07 O
950 ATOM 602 CB SER C 649 18.191 8.704 -4.055 1.00 52.08 C
951 ATOM 603 OG SER C 649 17.841 10.043 -3.742 1.00 48.93 O
952 ATOM 604 H SER C 649 15.881 8.274 -3.436 1.00 0.00 H
953 ATOM 605 HG SER C 649 17.888 10.547 -4.561 1.00 0.00 H
954 ATOM 606 N GLN C 650 17.622 5.684 -4.563 1.00 52.79 N
955 ATOM 607 CA GLN C 650 17.985 4.285 -4.808 1.00 53.64 C
956 ATOM 608 C GLN C 650 17.303 3.776 -6.071 1.00 53.04 C
957 ATOM 609 O GLN C 650 17.951 3.085 -6.882 1.00 54.05 O
958 ATOM 610 CB GLN C 650 17.547 3.387 -3.634 1.00 56.65 C
959 ATOM 611 CG GLN C 650 18.565 2.745 -2.685 1.00 62.17 C
960 ATOM 612 CD GLN C 650 17.982 2.264 -1.334 1.00 66.78 C
961 ATOM 613 OE1 GLN C 650 16.991 1.535 -1.224 1.00 69.78 O
962 ATOM 614 NE2 GLN C 650 18.538 2.637 -0.192 1.00 67.82 N
963 ATOM 615 H GLN C 650 17.260 5.899 -3.670 1.00 0.00 H
964 ATOM 616 HE21 GLN C 650 18.083 2.295 0.609 1.00 0.00 H
965 ATOM 617 HE22 GLN C 650 19.324 3.204 -0.193 1.00 0.00 H
966 ATOM 618 N ASN C 651 16.035 4.183 -6.268 1.00 51.27 N
967 ATOM 619 CA ASN C 651 15.261 3.761 -7.435 1.00 49.91 C
968 ATOM 620 C ASN C 651 15.708 4.500 -8.681 1.00 48.34 C
969 ATOM 621 O ASN C 651 15.988 3.912 -9.726 1.00 47.51 O
970 ATOM 622 CB ASN C 651 13.776 4.018 -7.246 1.00 49.79 C
971 ATOM 623 CG ASN C 651 13.276 3.154 -6.125 1.00 53.41 C
972 ATOM 624 OD1 ASN C 651 13.709 2.010 -5.961 1.00 52.64 O
973 ATOM 625 ND2 ASN C 651 12.418 3.728 -5.276 1.00 59.61 N
974 ATOM 626 H ASN C 651 15.627 4.783 -5.608 1.00 0.00 H
975 ATOM 627 HD21 ASN C 651 12.154 3.212 -4.475 1.00 0.00 H
976 ATOM 628 HD22 ASN C 651 12.157 4.647 -5.399 1.00 0.00 H
977 ATOM 629 N GLN C 652 15.864 5.821 -8.587 1.00 47.33 N
978 ATOM 630 CA GLN C 652 16.350 6.623 -9.690 1.00 47.23 C
979 ATOM 631 C GLN C 652 17.758 6.187 -10.002 1.00 47.47 C
980 ATOM 632 O GLN C 652 18.093 6.195 -11.164 1.00 48.04 O
981 ATOM 633 CB GLN C 652 16.307 8.040 -9.279 1.00 45.56 C
982 ATOM 634 CG GLN C 652 16.453 9.174 -10.302 1.00 47.99 C
983 ATOM 635 CD GLN C 652 15.382 9.271 -11.366 1.00 51.30 C
984 ATOM 636 OE1 GLN C 652 14.275 9.750 -11.134 1.00 51.42 O
985 ATOM 637 NE2 GLN C 652 15.688 8.915 -12.603 1.00 47.15 N
986 ATOM 638 H GLN C 652 15.598 6.247 -7.749 1.00 0.00 H
987 ATOM 639 HE21 GLN C 652 14.985 8.988 -13.303 1.00 0.00 H
988 ATOM 640 HE22 GLN C 652 16.588 8.582 -12.832 1.00 0.00 H
989 ATOM 641 N GLN C 653 18.596 5.741 -9.080 1.00 47.45 N
990 ATOM 642 CA GLN C 653 19.926 5.262 -9.403 1.00 49.03 C
991 ATOM 643 C GLN C 653 19.851 4.058 -10.322 1.00 51.89 C
992 ATOM 644 O GLN C 653 20.554 4.029 -11.335 1.00 52.35 O
993 ATOM 645 CB GLN C 653 20.669 4.856 -8.157 1.00 47.54 C
994 ATOM 646 CG GLN C 653 22.164 4.660 -8.449 1.00 46.28 C
995 ATOM 647 CD GLN C 653 22.929 5.903 -8.922 1.00 45.38 C
996 ATOM 648 OE1 GLN C 653 22.474 7.036 -8.956 1.00 45.74 O
997 ATOM 649 NE2 GLN C 653 24.191 5.913 -9.220 1.00 45.80 N
998 ATOM 650 H GLN C 653 18.285 5.717 -8.155 1.00 0.00 H
999 ATOM 651 HE21 GLN C 653 24.602 6.803 -9.348 1.00 0.00 H
1000 ATOM 652 HE22 GLN C 653 24.738 5.108 -9.124 1.00 0.00 H
1001 ATOM 653 N GLU C 654 18.952 3.102 -10.025 1.00 54.43 N
1002 ATOM 654 CA GLU C 654 18.763 1.932 -10.883 1.00 55.77 C
1003 ATOM 655 C GLU C 654 18.222 2.339 -12.253 1.00 55.11 C
1004 ATOM 656 O GLU C 654 18.762 1.916 -13.285 1.00 55.24 O
1005 ATOM 657 CB GLU C 654 17.815 0.928 -10.199 1.00 59.12 C
1006 ATOM 658 CG GLU C 654 18.515 0.035 -9.155 1.00 69.14 C
1007 ATOM 659 CD GLU C 654 17.642 -0.522 -8.002 1.00 76.48 C
1008 ATOM 660 OE1 GLU C 654 17.220 0.245 -7.134 1.00 77.99 O
1009 ATOM 661 OE2 GLU C 654 17.376 -1.728 -7.946 1.00 78.90 O
1010 ATOM 662 H GLU C 654 18.388 3.228 -9.231 1.00 0.00 H
1011 ATOM 663 N LYS C 655 17.219 3.226 -12.313 1.00 54.37 N
1012 ATOM 664 CA LYS C 655 16.635 3.697 -13.564 1.00 54.47 C
1013 ATOM 665 C LYS C 655 17.643 4.441 -14.445 1.00 54.88 C
1014 ATOM 666 O LYS C 655 17.713 4.286 -15.665 1.00 54.37 O
1015 ATOM 667 CB LYS C 655 15.456 4.583 -13.204 1.00 54.89 C
1016 ATOM 668 CG LYS C 655 14.495 4.868 -14.361 1.00 59.61 C
1017 ATOM 669 CD LYS C 655 13.201 5.577 -13.910 1.00 65.23 C
1018 ATOM 670 CE LYS C 655 12.251 4.748 -13.002 1.00 68.13 C
1019 ATOM 671 NZ LYS C 655 10.937 5.360 -12.806 1.00 69.83 N
1020 ATOM 672 H LYS C 655 16.858 3.551 -11.458 1.00 0.00 H
1021 ATOM 673 HZ1 LYS C 655 11.029 6.298 -12.366 1.00 0.00 H
1022 ATOM 674 HZ2 LYS C 655 10.454 5.475 -13.724 1.00 0.00 H
1023 ATOM 675 HZ3 LYS C 655 10.344 4.756 -12.200 1.00 0.00 H
1024 ATOM 676 N ASN C 656 18.474 5.275 -13.838 1.00 56.18 N
1025 ATOM 677 CA ASN C 656 19.463 6.063 -14.534 1.00 56.44 C
1026 ATOM 678 C ASN C 656 20.510 5.128 -15.026 1.00 57.72 C
1027 ATOM 679 O ASN C 656 20.860 5.283 -16.194 1.00 58.23 O
1028 ATOM 680 CB ASN C 656 20.117 7.094 -13.615 1.00 56.38 C
1029 ATOM 681 CG ASN C 656 19.142 8.214 -13.246 1.00 57.60 C
1030 ATOM 682 OD1 ASN C 656 18.270 8.618 -14.035 1.00 59.08 O
1031 ATOM 683 ND2 ASN C 656 19.141 8.698 -12.009 1.00 57.31 N
1032 ATOM 684 H ASN C 656 18.353 5.436 -12.874 1.00 0.00 H
1033 ATOM 685 HD21 ASN C 656 18.438 9.305 -11.726 1.00 0.00 H
1034 ATOM 686 HD22 ASN C 656 19.787 8.297 -11.386 1.00 0.00 H
1035 ATOM 687 N GLU C 657 20.960 4.129 -14.248 1.00 58.95 N
1036 ATOM 688 CA GLU C 657 21.918 3.154 -14.752 1.00 61.26 C
1037 ATOM 689 C GLU C 657 21.326 2.381 -15.914 1.00 62.47 C
1038 ATOM 690 O GLU C 657 21.999 2.178 -16.920 1.00 62.52 O
1039 ATOM 691 CB GLU C 657 22.297 2.184 -13.687 1.00 62.42 C
1040 ATOM 692 CG GLU C 657 23.051 2.811 -12.514 1.00 65.99 C
1041 ATOM 693 CD GLU C 657 23.410 1.852 -11.389 1.00 68.51 C
1042 ATOM 694 OE1 GLU C 657 23.152 0.650 -11.481 1.00 72.44 O
1043 ATOM 695 OE2 GLU C 657 23.970 2.322 -10.407 1.00 69.49 O
1044 ATOM 696 H GLU C 657 20.656 4.056 -13.317 1.00 0.00 H
1045 ATOM 697 N GLN C 658 20.051 1.999 -15.851 1.00 63.77 N
1046 ATOM 698 CA GLN C 658 19.379 1.342 -16.972 1.00 64.97 C
1047 ATOM 699 C GLN C 658 19.373 2.235 -18.211 1.00 64.88 C
1048 ATOM 700 O GLN C 658 19.620 1.701 -19.282 1.00 64.89 O
1049 ATOM 701 CB GLN C 658 17.908 1.040 -16.710 1.00 67.79 C
1050 ATOM 702 CG GLN C 658 17.473 0.109 -15.580 1.00 69.56 C
1051 ATOM 703 CD GLN C 658 15.981 0.184 -15.253 1.00 71.90 C
1052 ATOM 704 OE1 GLN C 658 15.214 1.130 -15.491 1.00 69.19 O
1053 ATOM 705 NE2 GLN C 658 15.580 -0.892 -14.597 1.00 73.46 N
1054 ATOM 706 H GLN C 658 19.527 2.154 -15.036 1.00 0.00 H
1055 ATOM 707 HE21 GLN C 658 14.637 -0.917 -14.331 1.00 0.00 H
1056 ATOM 708 HE22 GLN C 658 16.241 -1.579 -14.383 1.00 0.00 H
1057 ATOM 709 N GLU C 659 19.099 3.533 -18.086 1.00 64.42 N
1058 ATOM 710 CA GLU C 659 19.001 4.408 -19.239 1.00 64.32 C
1059 ATOM 711 C GLU C 659 20.328 4.664 -19.917 1.00 62.40 C
1060 ATOM 712 O GLU C 659 20.389 5.040 -21.080 1.00 61.69 O
1061 ATOM 713 CB GLU C 659 18.413 5.726 -18.809 1.00 68.95 C
1062 ATOM 714 CG GLU C 659 18.001 6.640 -19.976 1.00 78.11 C
1063 ATOM 715 CD GLU C 659 17.379 7.956 -19.530 1.00 86.51 C
1064 ATOM 716 OE1 GLU C 659 17.214 8.159 -18.321 1.00 90.49 O
1065 ATOM 717 OE2 GLU C 659 17.049 8.781 -20.388 1.00 90.41 O
1066 ATOM 718 H GLU C 659 18.930 3.898 -17.190 1.00 0.00 H
1067 ATOM 719 N LEU C 660 21.374 4.592 -19.120 1.00 61.04 N
1068 ATOM 720 CA LEU C 660 22.691 4.691 -19.683 1.00 60.69 C
1069 ATOM 721 C LEU C 660 23.036 3.531 -20.613 1.00 60.42 C
1070 ATOM 722 O LEU C 660 23.705 3.774 -21.615 1.00 60.27 O
1071 ATOM 723 CB LEU C 660 23.697 4.805 -18.521 1.00 60.36 C
1072 ATOM 724 CG LEU C 660 24.642 6.019 -18.618 1.00 59.86 C
1073 ATOM 725 CD1 LEU C 660 23.883 7.314 -18.999 1.00 64.42 C
1074 ATOM 726 CD2 LEU C 660 25.334 6.131 -17.317 1.00 55.37 C
1075 ATOM 727 H LEU C 660 21.231 4.584 -18.144 1.00 0.00 H
1076 ATOM 728 N LEU C 661 22.575 2.323 -20.325 1.00 60.33 N
1077 ATOM 729 CA LEU C 661 22.856 1.140 -21.141 1.00 60.95 C
1078 ATOM 730 C LEU C 661 22.049 0.974 -22.446 1.00 61.99 C
1079 ATOM 731 O LEU C 661 20.871 1.318 -22.502 1.00 60.13 O
1080 ATOM 732 CB LEU C 661 22.646 -0.115 -20.264 1.00 59.85 C
1081 ATOM 733 CG LEU C 661 23.452 -0.260 -18.988 1.00 57.97 C
1082 ATOM 734 CD1 LEU C 661 23.106 -1.535 -18.261 1.00 57.79 C
1083 ATOM 735 CD2 LEU C 661 24.896 -0.304 -19.360 1.00 54.71 C
1084 ATOM 736 H LEU C 661 21.881 2.223 -19.630 1.00 0.00 H
1085 TER 737 LEU C 661
1086 HETATM 738 O HOH N 13 14.145 18.206 2.097 1.00 57.88 O
1087 HETATM 739 H1 HOH N 13 14.620 17.400 2.308 1.00 0.00 H
1088 HETATM 740 H2 HOH N 13 13.290 18.116 2.522 1.00 0.00 H
1089 HETATM 741 O HOH N 17 15.788 9.728 -7.160 1.00 65.57 O
1090 HETATM 742 H1 HOH N 17 16.729 9.881 -7.059 1.00 0.00 H
1091 HETATM 743 H2 HOH N 17 15.600 8.894 -6.726 1.00 0.00 H
1092 HETATM 744 O HOH N 20 14.009 23.313 28.896 1.00 73.77 O
1093 HETATM 745 H1 HOH N 20 14.838 23.163 28.435 1.00 0.00 H
1094 HETATM 746 H2 HOH N 20 13.892 22.574 29.472 1.00 0.00 H
1095 HETATM 747 O HOH N 21 13.472 10.407 -8.621 1.00 45.61 O
1096 HETATM 748 H1 HOH N 21 13.745 10.082 -9.473 1.00 0.00 H
1097 HETATM 749 H2 HOH N 21 14.142 10.063 -8.014 1.00 0.00 H
1098 HETATM 750 O HOH N 22 11.244 11.155 -10.623 1.00 56.60 O
1099 HETATM 751 H1 HOH N 22 10.350 11.480 -10.481 1.00 0.00 H
1100 HETATM 752 H2 HOH N 22 11.708 11.979 -10.633 1.00 0.00 H
1101 HETATM 753 O HOH N 29 16.849 14.385 -20.221 1.00 59.72 O
1102 HETATM 754 H1 HOH N 29 16.623 13.960 -19.443 1.00 0.00 H
1103 HETATM 755 H2 HOH N 29 16.025 14.098 -20.716 1.00 0.00 H
1104 HETATM 756 O HOH N 30 23.359 25.370 14.837 1.00 57.74 O
1105 HETATM 757 H1 HOH N 30 23.884 26.063 14.430 1.00 0.00 H
1106 HETATM 758 H2 HOH N 30 23.387 25.608 15.758 1.00 0.00 H
1107 HETATM 759 O HOH N 31 17.498 22.874 16.925 1.00 93.45 O
1108 HETATM 760 H1 HOH N 31 17.242 23.753 16.701 1.00 0.00 H
1109 HETATM 761 H2 HOH N 31 16.839 22.592 17.567 1.00 0.00 H
1110 HETATM 762 O HOH N 32 20.348 23.693 23.117 1.00 63.40 O
1111 HETATM 763 H1 HOH N 32 21.038 23.780 23.785 1.00 0.00 H
1112 HETATM 764 H2 HOH N 32 20.407 22.764 22.840 1.00 0.00 H
1113 HETATM 765 O HOH N 33 26.302 25.733 28.760 1.00 74.83 O
1114 HETATM 766 H1 HOH N 33 26.307 26.586 28.361 1.00 0.00 H
1115 HETATM 767 H2 HOH N 33 25.982 25.835 29.661 1.00 0.00 H
1116 HETATM 768 O HOH N 34 25.950 24.779 25.047 1.00 73.62 O
1117 HETATM 769 H1 HOH N 34 26.734 24.588 25.612 1.00 0.00 H
1118 HETATM 770 H2 HOH N 34 26.332 25.366 24.401 1.00 0.00 H
1119 HETATM 771 O HOH N 35 11.696 17.842 0.575 1.00 63.54 O
1120 HETATM 772 H1 HOH N 35 12.559 17.505 0.750 1.00 0.00 H
1121 HETATM 773 H2 HOH N 35 11.078 17.126 0.562 1.00 0.00 H
1122 HETATM 774 O HOH N 36 14.262 19.203 4.844 1.00 48.44 O
1123 HETATM 775 H1 HOH N 36 13.591 19.435 5.469 1.00 0.00 H
1124 HETATM 776 H2 HOH N 36 15.124 19.290 5.226 1.00 0.00 H
1125 HETATM 777 O HOH N 37 15.984 22.052 -2.490 1.00 62.80 O
1126 HETATM 778 H1 HOH N 37 15.327 21.946 -3.200 1.00 0.00 H
1127 HETATM 779 H2 HOH N 37 15.529 21.751 -1.706 1.00 0.00 H
1128 HETATM 780 O HOH N 38 16.135 20.908 -5.213 1.00 82.35 O
1129 HETATM 781 H1 HOH N 38 16.482 20.062 -4.835 1.00 0.00 H
1130 HETATM 782 H2 HOH N 38 15.378 20.538 -5.665 1.00 0.00 H
1131 HETATM 783 O HOH N 40 9.077 12.911 -2.911 1.00 64.88 O
1132 HETATM 784 H1 HOH N 40 8.184 13.199 -3.064 1.00 0.00 H
1133 HETATM 785 H2 HOH N 40 9.394 12.597 -3.765 1.00 0.00 H
1134 HETATM 786 O HOH C 1 20.374 11.213 -18.121 1.00 71.66 O
1135 HETATM 787 H1 HOH C 1 20.431 10.325 -18.535 1.00 0.00 H
1136 HETATM 788 H2 HOH C 1 19.472 11.248 -17.822 1.00 0.00 H
1137 HETATM 789 O HOH C 2 21.271 8.706 -17.797 1.00 41.79 O
1138 HETATM 790 H1 HOH C 2 21.310 7.838 -17.376 1.00 0.00 H
1139 HETATM 791 H2 HOH C 2 22.207 8.971 -17.787 1.00 0.00 H
1140 HETATM 792 O HOH C 3 20.650 1.729 -6.022 1.00 46.90 O
1141 HETATM 793 H1 HOH C 3 19.744 1.986 -6.245 1.00 0.00 H
1142 HETATM 794 H2 HOH C 3 21.074 2.571 -5.777 1.00 0.00 H
1143 HETATM 795 O HOH C 4 22.303 1.121 -8.408 1.00 60.62 O
1144 HETATM 796 H1 HOH C 4 22.825 1.923 -8.306 1.00 0.00 H
1145 HETATM 797 H2 HOH C 4 21.811 1.091 -7.565 1.00 0.00 H
1146 HETATM 798 O HOH C 5 12.657 5.253 8.200 1.00 56.12 O
1147 HETATM 799 H1 HOH C 5 12.382 4.344 8.353 1.00 0.00 H
1148 HETATM 800 H2 HOH C 5 11.869 5.752 8.457 1.00 0.00 H
1149 HETATM 801 O HOH C 6 9.078 18.813 26.094 1.00 49.33 O
1150 HETATM 802 H1 HOH C 6 9.131 17.970 25.664 1.00 0.00 H
1151 HETATM 803 H2 HOH C 6 9.244 19.463 25.419 1.00 0.00 H
1152 HETATM 804 O HOH C 7 7.670 21.185 11.788 1.00 53.95 O
1153 HETATM 805 H1 HOH C 7 7.025 21.036 12.470 1.00 0.00 H
1154 HETATM 806 H2 HOH C 7 8.510 21.265 12.230 1.00 0.00 H
1155 HETATM 807 O HOH C 8 8.303 19.620 23.607 1.00 92.51 O
1156 HETATM 808 H1 HOH C 8 8.399 18.988 22.917 1.00 0.00 H
1157 HETATM 809 H2 HOH C 8 9.047 20.193 23.630 1.00 0.00 H
1158 HETATM 810 O HOH C 9 14.426 18.177 16.971 1.00 91.64 O
1159 HETATM 811 H1 HOH C 9 15.010 18.890 16.831 1.00 0.00 H
1160 HETATM 812 H2 HOH C 9 13.573 18.570 17.105 1.00 0.00 H
1161 HETATM 813 O HOH C 10 6.660 18.291 14.901 1.00 47.78 O
1162 HETATM 814 H1 HOH C 10 6.912 18.615 14.042 1.00 0.00 H
1163 HETATM 815 H2 HOH C 10 7.036 18.893 15.527 1.00 0.00 H
1164 HETATM 816 O HOH C 11 9.801 17.869 7.746 1.00 50.95 O
1165 HETATM 817 H1 HOH C 11 9.411 16.994 7.627 1.00 0.00 H
1166 HETATM 818 H2 HOH C 11 10.574 17.739 8.259 1.00 0.00 H
1167 HETATM 819 O HOH C 12 7.790 15.753 8.005 1.00 53.41 O
1168 HETATM 820 H1 HOH C 12 7.613 15.541 8.927 1.00 0.00 H
1169 HETATM 821 H2 HOH C 12 8.562 15.235 7.778 1.00 0.00 H
1170 HETATM 822 O HOH C 14 12.314 6.447 -8.867 1.00 65.60 O
1171 HETATM 823 H1 HOH C 14 12.737 7.223 -9.273 1.00 0.00 H
1172 HETATM 824 H2 HOH C 14 12.746 6.378 -8.026 1.00 0.00 H
1173 HETATM 825 O HOH C 15 21.545 -1.804 -13.790 1.00 49.07 O
1174 HETATM 826 H1 HOH C 15 21.496 -2.647 -14.243 1.00 0.00 H
1175 HETATM 827 H2 HOH C 15 20.714 -1.364 -13.979 1.00 0.00 H
1176 HETATM 828 O HOH C 16 22.569 8.158 -11.409 1.00 46.71 O
1177 HETATM 829 H1 HOH C 16 22.403 7.556 -10.690 1.00 0.00 H
1178 HETATM 830 H2 HOH C 16 22.970 8.920 -10.966 1.00 0.00 H
1179 HETATM 831 O HOH C 18 7.205 11.385 12.307 1.00 55.74 O
1180 HETATM 832 H1 HOH C 18 8.081 11.402 11.900 1.00 0.00 H
1181 HETATM 833 H2 HOH C 18 6.937 12.318 12.282 1.00 0.00 H
1182 HETATM 834 O HOH C 19 9.847 10.295 -2.390 1.00 38.62 O
1183 HETATM 835 H1 HOH C 19 8.917 10.375 -2.193 1.00 0.00 H
1184 HETATM 836 H2 HOH C 19 10.216 9.724 -1.732 1.00 0.00 H
1185 HETATM 837 O HOH C 23 4.167 17.232 14.430 1.00 59.26 O
1186 HETATM 838 H1 HOH C 23 3.234 17.266 14.255 1.00 0.00 H
1187 HETATM 839 H2 HOH C 23 4.325 17.835 15.160 1.00 0.00 H
1188 HETATM 840 O HOH C 24 7.289 13.019 7.362 1.00 59.36 O
1189 HETATM 841 H1 HOH C 24 6.985 13.870 7.006 1.00 0.00 H
1190 HETATM 842 H2 HOH C 24 6.571 12.413 7.174 1.00 0.00 H
1191 HETATM 843 O HOH C 25 7.898 10.616 4.187 1.00 53.34 O
1192 HETATM 844 H1 HOH C 25 8.656 10.430 4.750 1.00 0.00 H
1193 HETATM 845 H2 HOH C 25 8.245 10.424 3.311 1.00 0.00 H
1194 HETATM 846 O HOH C 26 18.700 5.086 6.487 1.00 58.77 O
1195 HETATM 847 H1 HOH C 26 19.339 4.385 6.621 1.00 0.00 H
1196 HETATM 848 H2 HOH C 26 18.262 5.154 7.320 1.00 0.00 H
1197 HETATM 849 O HOH C 27 14.706 8.287 -15.323 1.00 71.36 O
1198 HETATM 850 H1 HOH C 27 13.983 8.106 -15.937 1.00 0.00 H
1199 HETATM 851 H2 HOH C 27 15.493 8.205 -15.863 1.00 0.00 H
1200 HETATM 852 O HOH C 28 17.583 10.761 -18.187 1.00 49.62 O
1201 HETATM 853 H1 HOH C 28 17.448 10.166 -18.942 1.00 0.00 H
1202 HETATM 854 H2 HOH C 28 17.684 10.091 -17.473 1.00 0.00 H
1203 HETATM 855 O HOH C 39 10.937 6.573 -6.161 1.00 63.06 O
1204 HETATM 856 H1 HOH C 39 11.244 5.996 -5.478 1.00 0.00 H
1205 HETATM 857 H2 HOH C 39 11.691 7.003 -6.564 1.00 0.00 H
1206 HETATM 858 O HOH C 41 13.272 7.391 13.889 1.00 65.83 O
1207 HETATM 859 H1 HOH C 41 13.766 6.842 13.286 1.00 0.00 H
1208 HETATM 860 H2 HOH C 41 13.421 8.306 13.606 1.00 0.00 H
1209 HETATM 861 O HOH C 42 6.871 10.837 16.390 1.00 58.39 O
1210 HETATM 862 H1 HOH C 42 6.258 11.055 15.679 1.00 0.00 H
1211 HETATM 863 H2 HOH C 42 7.611 11.410 16.223 1.00 0.00 H
1212 HETATM 864 O HOH C 43 14.184 12.148 23.463 1.00 73.66 O
1213 HETATM 865 H1 HOH C 43 14.543 11.552 22.797 1.00 0.00 H
1214 HETATM 866 H2 HOH C 43 13.316 12.368 23.168 1.00 0.00 H
1215 CONECT 1 2 3 4
1216 CONECT 2 1
1217 CONECT 3 1
1218 CONECT 4 1
1219 CONECT 369 370 371 372
1220 CONECT 370 369
1221 CONECT 371 369
1222 CONECT 372 369
1223 MASTER 280 0 2 2 0 0 0 6 637 2 8 6
1224 END