Ticket #284: mmtbx.cif

File mmtbx.cif, 390.8 KB (added by Tom Goddard, 10 years ago)

Ran mmtbx.prepare_pdb_deposition on 1bl8_refine_001.cif to add sequence table.

Line 
1data_1bl8_refine
2_cell.length_c 112.040
3_cell.volume 818360.449
4_cell.length_a 128.780
5_cell.length_b 68.930
6_cell.angle_beta 124.630
7_cell.angle_gamma 90.000
8_cell.angle_alpha 90.000
9_space_group.name_H-M_alt 'C 1 2 1'
10_space_group.name_Hall ' C 2y'
11_space_group.IT_number 5
12_space_group.crystal_system monoclinic
13_symmetry.space_group_name_H-M 'C 1 2 1'
14_symmetry.Int_Tables_number 5
15_symmetry.space_group_name_Hall ' C 2y'
16_computing.structure_refinement 'PHENIX (phenix.refine: dev_2313)'
17_reflns.B_iso_Wilson_estimate 102.286491856
18_refine.ls_percent_reflns_R_free 10.3861955629
19_refine.pdbx_overall_phase_error 41.8298735989
20_refine.solvent_model_details 'FLAT BULK SOLVENT MODEL'
21_refine.ls_R_factor_obs 0.294869148434
22_refine.B_iso_mean 98.0504072238
23_refine.ls_number_reflns_R_free 1264
24_refine.ls_percent_reflns_obs 93.3282208589
25_refine.ls_R_factor_R_work 0.294256203005
26_refine.pdbx_solvent_shrinkage_radii 0.9
27_refine.ls_d_res_high 3.20112562448
28_refine.ls_number_reflns_obs 12170
29_refine.pdbx_ls_sigma_F 1.37323945507
30_refine.ls_number_reflns_R_work 10906
31_refine.ls_d_res_low 9.98625483448
32_refine.pdbx_stereochemistry_target_values 'GeoStd + Monomer Library + CDL v1.2'
33_refine.ls_R_factor_R_free 0.299423238744
34_refine.overall_SU_ML 0.690338191565
35_refine.pdbx_solvent_vdw_probe_radii 1.11
36_exptl.method 'X-RAY DIFFRACTION'
37loop_
38 _space_group_symop.id
39 _space_group_symop.operation_xyz
40 1 x,y,z
41 2 -x,y,-z
42 3 x+1/2,y+1/2,z
43 4 -x+1/2,y+1/2,-z
44
45loop_
46 _software.pdbx_ordinal
47 _software.name
48 _software.version
49 _software.type
50 _software.contact_author
51 _software.contact_author_email
52 _software.location
53 _software.classification
54 _software.citation_id
55 _software.language
56 1 phenix.refine dev_2313 program 'Paul D. Adams' pdadams@lbl.gov https://www.phenix-online.org/ refinement phenix.refine Python/C++
57 1 Phenix dev_2313 program 'Paul D. Adams' pdadams@lbl.gov https://www.phenix-online.org/ refinement phenix Python/C++
58
59loop_
60 _citation.id
61 _citation.title
62 _citation.journal_abbrev
63 _citation.journal_volume
64 _citation.page_first
65 _citation.page_last
66 _citation.year
67 _citation.journal_id_ASTM
68 _citation.journal_id_ISSN
69 _citation.journal_id_CSD
70 phenix.refine 'Towards automated crystallographic structure refinement with phenix.refine.' 'Acta Crystallogr., Sect. D: Biol. Crystallogr.' 68 352 67 2012 ABCRE6 0907-4449 0766
71 phenix 'PHENIX: a comprehensive Python-based system for macromolecular structure solution' 'Acta Crystallogr., Sect. D: Biol. Crystallogr.' 66 213 221 2010 ABCRE6 0907-4449 0766
72
73loop_
74 _refine_ls_restr.type
75 _refine_ls_restr.number
76 _refine_ls_restr.dev_ideal
77 _refine_ls_restr.weight
78 _refine_ls_restr.pdbx_restraint_function
79 f_bond_d 2896 0.00671668636342 ? ?
80 f_angle_d 4004 1.35802733114 ? ?
81 f_chiral_restr 504 0.0911517318906 ? ?
82 f_plane_restr 472 0.00372359377745 ? ?
83 f_dihedral_angle_d 884 21.1637776096 ? ?
84
85loop_
86 _refine_ls_shell.d_res_high
87 _refine_ls_shell.d_res_low
88 _refine_ls_shell.number_reflns_R_work
89 _refine_ls_shell.R_factor_R_work
90 _refine_ls_shell.percent_reflns_obs
91 _refine_ls_shell.R_factor_R_free
92 _refine_ls_shell.number_reflns_R_free
93 6.1592 9.9863 1321 0.199138753266 98.5839514498 0.183984537749 141
94 5.0962 6.1592 1303 0.277759606026 99.7237569061 0.306139201274 141
95 4.5197 5.0962 1305 0.267853563551 99.3127147766 0.293954333529 140
96 4.1386 4.5197 1282 0.29988573333 97.0006816633 0.311805735397 141
97 3.8604 4.1386 1260 0.347617253599 99.5774647887 0.374650832196 154
98 3.6445 3.8604 1262 0.37515140722 99.8611111111 0.362282619015 176
99 3.47 3.6445 1250 0.417191431734 98.613998614 0.481700769886 173
100 3.3247 3.47 1063 0.42515576134 79.8209366391 0.435706294579 96
101 3.2011 3.3247 860 0.443986643279 67.1787709497 0.510324167753 102
102
103loop_
104 _entity.id
105 _entity.type
106 _entity.formula_weight
107 _entity.pdbx_number_of_molecules
108 1 polymer ? 4
109 2 non-polymer ? 3
110 3 water ? 1
111
112loop_
113 _entity_poly.entity_id
114 _entity_poly.type
115 _entity_poly.nstd_chirality
116 _entity_poly.nstd_linkage
117 _entity_poly.nstd_monomer
118 _entity_poly.pdbx_seq_one_letter_code
119 _entity_poly.pdbx_seq_one_letter_code_can
120 _entity_poly.pdbx_strand_id
121 _entity_poly.type_details
122 1 polypeptide(L) n no no
123;
124ALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITS
125FGLVTAALATWFVGREQ
126;
127
128;
129ALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITS
130FGLVTAALATWFVGREQ
131;
132 A,B,C,D ?
133
134loop_
135 _entity_poly_seq.entity_id
136 _entity_poly_seq.num
137 _entity_poly_seq.mon_id
138 _entity_poly_seq.hetero
139 1 1 ALA no
140 1 2 LEU no
141 1 3 HIS no
142 1 4 TRP no
143 1 5 ARG no
144 1 6 ALA no
145 1 7 ALA no
146 1 8 GLY no
147 1 9 ALA no
148 1 10 ALA no
149 1 11 THR no
150 1 12 VAL no
151 1 13 LEU no
152 1 14 LEU no
153 1 15 VAL no
154 1 16 ILE no
155 1 17 VAL no
156 1 18 LEU no
157 1 19 LEU no
158 1 20 ALA no
159 1 21 GLY no
160 1 22 SER no
161 1 23 TYR no
162 1 24 LEU no
163 1 25 ALA no
164 1 26 VAL no
165 1 27 LEU no
166 1 28 ALA no
167 1 29 GLU no
168 1 30 ARG no
169 1 31 GLY no
170 1 32 ALA no
171 1 33 PRO no
172 1 34 GLY no
173 1 35 ALA no
174 1 36 GLN no
175 1 37 LEU no
176 1 38 ILE no
177 1 39 THR no
178 1 40 TYR no
179 1 41 PRO no
180 1 42 ARG no
181 1 43 ALA no
182 1 44 LEU no
183 1 45 TRP no
184 1 46 TRP no
185 1 47 SER no
186 1 48 VAL no
187 1 49 GLU no
188 1 50 THR no
189 1 51 ALA no
190 1 52 THR no
191 1 53 THR no
192 1 54 VAL no
193 1 55 GLY no
194 1 56 TYR no
195 1 57 GLY no
196 1 58 ASP no
197 1 59 LEU no
198 1 60 TYR no
199 1 61 PRO no
200 1 62 VAL no
201 1 63 THR no
202 1 64 LEU no
203 1 65 TRP no
204 1 66 GLY no
205 1 67 ARG no
206 1 68 CYS no
207 1 69 VAL no
208 1 70 ALA no
209 1 71 VAL no
210 1 72 VAL no
211 1 73 VAL no
212 1 74 MET no
213 1 75 VAL no
214 1 76 ALA no
215 1 77 GLY no
216 1 78 ILE no
217 1 79 THR no
218 1 80 SER no
219 1 81 PHE no
220 1 82 GLY no
221 1 83 LEU no
222 1 84 VAL no
223 1 85 THR no
224 1 86 ALA no
225 1 87 ALA no
226 1 88 LEU no
227 1 89 ALA no
228 1 90 THR no
229 1 91 TRP no
230 1 92 PHE no
231 1 93 VAL no
232 1 94 GLY no
233 1 95 ARG no
234 1 96 GLU no
235 1 97 GLN no
236
237loop_
238 _atom_type.symbol
239 _atom_type.scat_dispersion_real
240 _atom_type.scat_dispersion_imag
241 _atom_type.scat_Cromer_Mann_a1
242 _atom_type.scat_Cromer_Mann_a2
243 _atom_type.scat_Cromer_Mann_b1
244 _atom_type.scat_Cromer_Mann_b2
245 _atom_type.scat_Cromer_Mann_c
246 _atom_type.scat_source
247 _atom_type.scat_dispersion_source
248 K . . 16.37977 2.54835 4.54127 84.28225 0.0
249;
2502-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
251Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
252;
253 .
254 S . . 9.55732 6.39887 1.23737 29.19336 0.0
255;
2562-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
257Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
258;
259 .
260 C . . 3.54356 2.42580 25.62398 1.50364 0.0
261;
2622-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
263Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
264;
265 .
266 O . . 7.96527 . 9.05267 . 0.0
267;
2681-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
269Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
270;
271 .
272 N . . 6.96715 . 11.43723 . 0.0
273;
2741-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
275Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
276;
277 .
278
279loop_
280 _atom_site.group_PDB
281 _atom_site.id
282 _atom_site.label_atom_id
283 _atom_site.label_alt_id
284 _atom_site.label_comp_id
285 _atom_site.auth_asym_id
286 _atom_site.auth_seq_id
287 _atom_site.pdbx_PDB_ins_code
288 _atom_site.Cartn_x
289 _atom_site.Cartn_y
290 _atom_site.Cartn_z
291 _atom_site.occupancy
292 _atom_site.B_iso_or_equiv
293 _atom_site.type_symbol
294 _atom_site.pdbx_formal_charge
295 _atom_site.label_asym_id
296 _atom_site.label_entity_id
297 _atom_site.label_seq_id
298 _atom_site.pdbx_PDB_model_num
299 ATOM 1 N . ALA A 23 ? 65.19100 22.03700 48.57600 1.000 181.62000 N ? A 1 1 1
300 ATOM 2 CA . ALA A 23 ? 66.43400 22.83800 48.37700 1.000 181.62000 C ? A 1 1 1
301 ATOM 3 C . ALA A 23 ? 66.14800 24.07500 47.53400 1.000 181.62000 C ? A 1 1 1
302 ATOM 4 O . ALA A 23 ? 65.32700 24.91600 47.90200 1.000 181.62000 O ? A 1 1 1
303 ATOM 5 CB . ALA A 23 ? 67.50300 21.98100 47.70200 1.000 74.09000 C ? A 1 1 1
304 ATOM 6 N . LEU A 24 ? 66.83700 24.17600 46.40100 1.000 163.39000 N ? A 1 2 1
305 ATOM 7 CA . LEU A 24 ? 66.66900 25.29600 45.48300 1.000 163.39000 C ? A 1 2 1
306 ATOM 8 C . LEU A 24 ? 67.32900 24.97500 44.14900 1.000 163.39000 C ? A 1 2 1
307 ATOM 9 O . LEU A 24 ? 66.65500 24.73500 43.15200 1.000 163.39000 O ? A 1 2 1
308 ATOM 10 CB . LEU A 24 ? 67.29300 26.56500 46.06800 1.000 126.45000 C ? A 1 2 1
309 ATOM 11 CG . LEU A 24 ? 67.14000 27.82700 45.21500 1.000 126.45000 C ? A 1 2 1
310 ATOM 12 CD1 . LEU A 24 ? 66.14000 28.76600 45.87000 1.000 126.45000 C ? A 1 2 1
311 ATOM 13 CD2 . LEU A 24 ? 68.48800 28.50700 45.05000 1.000 126.45000 C ? A 1 2 1
312 ATOM 14 N . HIS A 25 ? 68.65600 24.97300 44.14200 1.000 128.26000 N ? A 1 3 1
313 ATOM 15 CA . HIS A 25 ? 69.41600 24.67800 42.93900 1.000 128.26000 C ? A 1 3 1
314 ATOM 16 C . HIS A 25 ? 68.84300 23.45800 42.22700 1.000 128.26000 C ? A 1 3 1
315 ATOM 17 O . HIS A 25 ? 68.91100 23.35400 41.00700 1.000 128.26000 O ? A 1 3 1
316 ATOM 18 CB . HIS A 25 ? 70.88100 24.41600 43.30000 1.000 154.92000 C ? A 1 3 1
317 ATOM 19 CG . HIS A 25 ? 71.18800 22.97700 43.57300 1.000 154.92000 C ? A 1 3 1
318 ATOM 20 ND1 . HIS A 25 ? 71.88600 22.18400 42.68900 1.000 154.92000 N ? A 1 3 1
319 ATOM 21 CD2 . HIS A 25 ? 70.87700 22.18200 44.62500 1.000 154.92000 C ? A 1 3 1
320 ATOM 22 CE1 . HIS A 25 ? 71.99300 20.96300 43.18300 1.000 154.92000 C ? A 1 3 1
321 ATOM 23 NE2 . HIS A 25 ? 71.38800 20.93500 44.35600 1.000 154.92000 N ? A 1 3 1
322 ATOM 24 N . TRP A 26 ? 68.27100 22.54600 43.00500 1.000 87.09000 N ? A 1 4 1
323 ATOM 25 CA . TRP A 26 ? 67.70200 21.31100 42.47500 1.000 87.09000 C ? A 1 4 1
324 ATOM 26 C . TRP A 26 ? 66.18700 21.37800 42.33900 1.000 87.09000 C ? A 1 4 1
325 ATOM 27 O . TRP A 26 ? 65.57700 20.50800 41.71800 1.000 87.09000 O ? A 1 4 1
326 ATOM 28 CB . TRP A 26 ? 68.07200 20.14900 43.39800 1.000 178.34000 C ? A 1 4 1
327 ATOM 29 CG . TRP A 26 ? 68.43800 18.87600 42.70300 1.000 178.34000 C ? A 1 4 1
328 ATOM 30 CD1 . TRP A 26 ? 68.10800 17.61200 43.09600 1.000 178.34000 C ? A 1 4 1
329 ATOM 31 CD2 . TRP A 26 ? 69.23600 18.73400 41.52300 1.000 178.34000 C ? A 1 4 1
330 ATOM 32 NE1 . TRP A 26 ? 68.65200 16.68900 42.23700 1.000 178.34000 N ? A 1 4 1
331 ATOM 33 CE2 . TRP A 26 ? 69.35000 17.34900 41.26100 1.000 178.34000 C ? A 1 4 1
332 ATOM 34 CE3 . TRP A 26 ? 69.86700 19.63900 40.66000 1.000 178.34000 C ? A 1 4 1
333 ATOM 35 CZ2 . TRP A 26 ? 70.07100 16.84700 40.17100 1.000 178.34000 C ? A 1 4 1
334 ATOM 36 CZ3 . TRP A 26 ? 70.58500 19.14000 39.57300 1.000 178.34000 C ? A 1 4 1
335 ATOM 37 CH2 . TRP A 26 ? 70.68000 17.75500 39.34100 1.000 178.34000 C ? A 1 4 1
336 ATOM 38 N . ARG A 27 ? 65.58000 22.40600 42.92300 1.000 122.13000 N ? A 1 5 1
337 ATOM 39 CA . ARG A 27 ? 64.13200 22.55400 42.87100 1.000 122.13000 C ? A 1 5 1
338 ATOM 40 C . ARG A 27 ? 63.69800 23.77400 42.08200 1.000 122.13000 C ? A 1 5 1
339 ATOM 41 O . ARG A 27 ? 62.57100 23.83100 41.59700 1.000 122.13000 O ? A 1 5 1
340 ATOM 42 CB . ARG A 27 ? 63.55800 22.63500 44.28600 1.000 182.99000 C ? A 1 5 1
341 ATOM 43 N . ALA A 28 ? 64.58500 24.75600 41.96500 1.000 131.03000 N ? A 1 6 1
342 ATOM 44 CA . ALA A 28 ? 64.28100 25.97000 41.21600 1.000 131.03000 C ? A 1 6 1
343 ATOM 45 C . ALA A 28 ? 64.28800 25.62700 39.72900 1.000 131.03000 C ? A 1 6 1
344 ATOM 46 O . ALA A 28 ? 63.77500 26.38000 38.89800 1.000 131.03000 O ? A 1 6 1
345 ATOM 47 CB . ALA A 28 ? 65.31700 27.04700 41.51400 1.000 172.56000 C ? A 1 6 1
346 ATOM 48 N . ALA A 29 ? 64.87500 24.47700 39.41500 1.000 87.09000 N ? A 1 7 1
347 ATOM 49 CA . ALA A 29 ? 64.97000 23.99300 38.04800 1.000 87.09000 C ? A 1 7 1
348 ATOM 50 C . ALA A 29 ? 63.77400 23.11100 37.71600 1.000 87.09000 C ? A 1 7 1
349 ATOM 51 O . ALA A 29 ? 62.93300 23.47700 36.89600 1.000 87.09000 O ? A 1 7 1
350 ATOM 52 CB . ALA A 29 ? 66.26300 23.20800 37.86500 1.000 108.12000 C ? A 1 7 1
351 ATOM 53 N . GLY A 30 ? 63.70300 21.94900 38.35700 1.000 114.36000 N ? A 1 8 1
352 ATOM 54 CA . GLY A 30 ? 62.60000 21.04000 38.11700 1.000 114.36000 C ? A 1 8 1
353 ATOM 55 C . GLY A 30 ? 61.26400 21.75600 38.02200 1.000 114.36000 C ? A 1 8 1
354 ATOM 56 O . GLY A 30 ? 60.31900 21.23900 37.42900 1.000 114.36000 O ? A 1 8 1
355 ATOM 57 N . ALA A 31 ? 61.18100 22.95200 38.59800 1.000 137.97000 N ? A 1 9 1
356 ATOM 58 CA . ALA A 31 ? 59.94200 23.71800 38.56900 1.000 137.97000 C ? A 1 9 1
357 ATOM 59 C . ALA A 31 ? 59.89200 24.71300 37.42500 1.000 137.97000 C ? A 1 9 1
358 ATOM 60 O . ALA A 31 ? 58.84800 24.89100 36.80000 1.000 137.97000 O ? A 1 9 1
359 ATOM 61 CB . ALA A 31 ? 59.74800 24.44900 39.88300 1.000 156.87000 C ? A 1 9 1
360 ATOM 62 N . ALA A 32 ? 61.01500 25.37100 37.15900 1.000 132.90000 N ? A 1 10 1
361 ATOM 63 CA . ALA A 32 ? 61.07500 26.35900 36.09100 1.000 132.90000 C ? A 1 10 1
362 ATOM 64 C . ALA A 32 ? 60.58900 25.78200 34.78300 1.000 132.90000 C ? A 1 10 1
363 ATOM 65 O . ALA A 32 ? 59.84600 26.42500 34.05400 1.000 132.90000 O ? A 1 10 1
364 ATOM 66 CB . ALA A 32 ? 62.47900 26.86200 35.92000 1.000 168.03000 C ? A 1 10 1
365 ATOM 67 N . THR A 33 ? 61.02700 24.56900 34.47500 1.000 124.14000 N ? A 1 11 1
366 ATOM 68 CA . THR A 33 ? 60.60800 23.93700 33.23800 1.000 124.14000 C ? A 1 11 1
367 ATOM 69 C . THR A 33 ? 59.09000 24.01900 33.12900 1.000 124.14000 C ? A 1 11 1
368 ATOM 70 O . THR A 33 ? 58.56200 24.34000 32.06900 1.000 124.14000 O ? A 1 11 1
369 ATOM 71 CB . THR A 33 ? 61.04200 22.46800 33.17600 1.000 76.53000 C ? A 1 11 1
370 ATOM 72 OG1 . THR A 33 ? 60.14600 21.67100 33.95900 1.000 76.53000 O ? A 1 11 1
371 ATOM 73 CG2 . THR A 33 ? 62.46300 22.31000 33.69600 1.000 76.53000 C ? A 1 11 1
372 ATOM 74 N . VAL A 34 ? 58.38500 23.74800 34.22500 1.000 99.21000 N ? A 1 12 1
373 ATOM 75 CA . VAL A 34 ? 56.92900 23.82200 34.19900 1.000 99.21000 C ? A 1 12 1
374 ATOM 76 C . VAL A 34 ? 56.51300 25.23800 33.81400 1.000 99.21000 C ? A 1 12 1
375 ATOM 77 O . VAL A 34 ? 55.33300 25.52000 33.63300 1.000 99.21000 O ? A 1 12 1
376 ATOM 78 CB . VAL A 34 ? 56.29800 23.47100 35.56400 1.000 186.53000 C ? A 1 12 1
377 ATOM 79 CG1 . VAL A 34 ? 54.81400 23.19800 35.38200 1.000 186.53000 C ? A 1 12 1
378 ATOM 80 CG2 . VAL A 34 ? 56.97700 22.25200 36.16300 1.000 186.53000 C ? A 1 12 1
379 ATOM 81 N . LEU A 35 ? 57.49400 26.12600 33.69600 1.000 101.32000 N ? A 1 13 1
380 ATOM 82 CA . LEU A 35 ? 57.24900 27.51000 33.30700 1.000 101.32000 C ? A 1 13 1
381 ATOM 83 C . LEU A 35 ? 57.43400 27.62400 31.80000 1.000 101.32000 C ? A 1 13 1
382 ATOM 84 O . LEU A 35 ? 56.60000 28.20200 31.10800 1.000 101.32000 O ? A 1 13 1
383 ATOM 85 CB . LEU A 35 ? 58.22700 28.45300 34.01200 1.000 143.06000 C ? A 1 13 1
384 ATOM 86 CG . LEU A 35 ? 58.17400 28.42300 35.53700 1.000 143.06000 C ? A 1 13 1
385 ATOM 87 CD1 . LEU A 35 ? 59.41500 29.07900 36.12700 1.000 143.06000 C ? A 1 13 1
386 ATOM 88 CD2 . LEU A 35 ? 56.91800 29.13900 35.98900 1.000 143.06000 C ? A 1 13 1
387 ATOM 89 N . LEU A 36 ? 58.53100 27.06300 31.29800 1.000 118.05000 N ? A 1 14 1
388 ATOM 90 CA . LEU A 36 ? 58.82800 27.09400 29.87000 1.000 118.05000 C ? A 1 14 1
389 ATOM 91 C . LEU A 36 ? 57.69900 26.45400 29.07800 1.000 118.05000 C ? A 1 14 1
390 ATOM 92 O . LEU A 36 ? 57.26600 26.98700 28.05700 1.000 118.05000 O ? A 1 14 1
391 ATOM 93 CB . LEU A 36 ? 60.13100 26.35000 29.57400 1.000 121.26000 C ? A 1 14 1
392 ATOM 94 CG . LEU A 36 ? 60.39200 26.07300 28.09200 1.000 121.26000 C ? A 1 14 1
393 ATOM 95 CD1 . LEU A 36 ? 61.05400 27.28300 27.44900 1.000 121.26000 C ? A 1 14 1
394 ATOM 96 CD2 . LEU A 36 ? 61.26600 24.84000 27.95200 1.000 121.26000 C ? A 1 14 1
395 ATOM 97 N . VAL A 37 ? 57.23300 25.30400 29.55200 1.000 56.49000 N ? A 1 15 1
396 ATOM 98 CA . VAL A 37 ? 56.15300 24.58700 28.89200 1.000 56.49000 C ? A 1 15 1
397 ATOM 99 C . VAL A 37 ? 54.94100 25.48500 28.75300 1.000 56.49000 C ? A 1 15 1
398 ATOM 100 O . VAL A 37 ? 54.19200 25.37700 27.79200 1.000 56.49000 O ? A 1 15 1
399 ATOM 101 CB . VAL A 37 ? 55.75900 23.31300 29.67000 1.000 66.03000 C ? A 1 15 1
400 ATOM 102 CG1 . VAL A 37 ? 54.26800 23.30700 29.97400 1.000 66.03000 C ? A 1 15 1
401 ATOM 103 CG2 . VAL A 37 ? 56.13800 22.08900 28.85600 1.000 66.03000 C ? A 1 15 1
402 ATOM 104 N . ILE A 38 ? 54.73500 26.36300 29.72200 1.000 69.11000 N ? A 1 16 1
403 ATOM 105 CA . ILE A 38 ? 53.60900 27.27500 29.63800 1.000 69.11000 C ? A 1 16 1
404 ATOM 106 C . ILE A 38 ? 53.92500 28.22200 28.48500 1.000 69.11000 C ? A 1 16 1
405 ATOM 107 O . ILE A 38 ? 53.08900 28.44300 27.61200 1.000 69.11000 O ? A 1 16 1
406 ATOM 108 CB . ILE A 38 ? 53.42800 28.07300 30.95300 1.000 116.76000 C ? A 1 16 1
407 ATOM 109 CG1 . ILE A 38 ? 52.55500 27.27800 31.92800 1.000 116.76000 C ? A 1 16 1
408 ATOM 110 CG2 . ILE A 38 ? 52.76700 29.41900 30.67200 1.000 116.76000 C ? A 1 16 1
409 ATOM 111 CD1 . ILE A 38 ? 52.95300 25.82400 32.09000 1.000 116.76000 C ? A 1 16 1
410 ATOM 112 N . VAL A 39 ? 55.14800 28.75500 28.48300 1.000 75.86000 N ? A 1 17 1
411 ATOM 113 CA . VAL A 39 ? 55.60600 29.67400 27.44000 1.000 75.86000 C ? A 1 17 1
412 ATOM 114 C . VAL A 39 ? 55.32600 29.07700 26.07600 1.000 75.86000 C ? A 1 17 1
413 ATOM 115 O . VAL A 39 ? 54.79700 29.74400 25.19200 1.000 75.86000 O ? A 1 17 1
414 ATOM 116 CB . VAL A 39 ? 57.11600 29.93300 27.53900 1.000 140.44000 C ? A 1 17 1
415 ATOM 117 CG1 . VAL A 39 ? 57.58100 30.75900 26.34900 1.000 140.44000 C ? A 1 17 1
416 ATOM 118 CG2 . VAL A 39 ? 57.43100 30.64200 28.83800 1.000 140.44000 C ? A 1 17 1
417 ATOM 119 N . LEU A 40 ? 55.70600 27.81800 25.90800 1.000 56.44000 N ? A 1 18 1
418 ATOM 120 CA . LEU A 40 ? 55.46800 27.12900 24.65700 1.000 56.44000 C ? A 1 18 1
419 ATOM 121 C . LEU A 40 ? 53.99900 27.30400 24.31600 1.000 56.44000 C ? A 1 18 1
420 ATOM 122 O . LEU A 40 ? 53.64200 28.15400 23.50500 1.000 56.44000 O ? A 1 18 1
421 ATOM 123 CB . LEU A 40 ? 55.78500 25.64400 24.79500 1.000 25.87000 C ? A 1 18 1
422 ATOM 124 CG . LEU A 40 ? 57.25000 25.28300 25.05800 1.000 25.87000 C ? A 1 18 1
423 ATOM 125 CD1 . LEU A 40 ? 57.46700 23.81000 24.70800 1.000 25.87000 C ? A 1 18 1
424 ATOM 126 CD2 . LEU A 40 ? 58.18000 26.17700 24.24900 1.000 25.87000 C ? A 1 18 1
425 ATOM 127 N . LEU A 41 ? 53.14800 26.51000 24.95600 1.000 46.58000 N ? A 1 19 1
426 ATOM 128 CA . LEU A 41 ? 51.71000 26.57600 24.72300 1.000 46.58000 C ? A 1 19 1
427 ATOM 129 C . LEU A 41 ? 51.21700 28.01300 24.66900 1.000 46.58000 C ? A 1 19 1
428 ATOM 130 O . LEU A 41 ? 50.27800 28.31800 23.94300 1.000 46.58000 O ? A 1 19 1
429 ATOM 131 CB . LEU A 41 ? 50.95700 25.81100 25.81700 1.000 60.81000 C ? A 1 19 1
430 ATOM 132 CG . LEU A 41 ? 51.37100 24.35000 26.04200 1.000 60.81000 C ? A 1 19 1
431 ATOM 133 CD1 . LEU A 41 ? 50.15700 23.53900 26.44900 1.000 60.81000 C ? A 1 19 1
432 ATOM 134 CD2 . LEU A 41 ? 52.00500 23.76600 24.78100 1.000 60.81000 C ? A 1 19 1
433 ATOM 135 N . ALA A 42 ? 51.86000 28.89300 25.42800 1.000 102.07000 N ? A 1 20 1
434 ATOM 136 CA . ALA A 42 ? 51.48200 30.30100 25.45900 1.000 102.07000 C ? A 1 20 1
435 ATOM 137 C . ALA A 42 ? 51.83200 30.98900 24.14600 1.000 102.07000 C ? A 1 20 1
436 ATOM 138 O . ALA A 42 ? 50.99200 31.65000 23.53900 1.000 102.07000 O ? A 1 20 1
437 ATOM 139 CB . ALA A 42 ? 52.18000 31.00500 26.61500 1.000 201.16000 C ? A 1 20 1
438 ATOM 140 N . GLY A 43 ? 53.08100 30.83700 23.71700 1.000 121.73000 N ? A 1 21 1
439 ATOM 141 CA . GLY A 43 ? 53.51500 31.44800 22.47400 1.000 121.73000 C ? A 1 21 1
440 ATOM 142 C . GLY A 43 ? 52.84500 30.79600 21.28200 1.000 121.73000 C ? A 1 21 1
441 ATOM 143 O . GLY A 43 ? 52.51900 31.45900 20.29900 1.000 121.73000 O ? A 1 21 1
442 ATOM 144 N . SER A 44 ? 52.64000 29.48700 21.37500 1.000 75.75000 N ? A 1 22 1
443 ATOM 145 CA . SER A 44 ? 52.00200 28.72900 20.31100 1.000 75.75000 C ? A 1 22 1
444 ATOM 146 C . SER A 44 ? 50.67400 29.35200 19.92900 1.000 75.75000 C ? A 1 22 1
445 ATOM 147 O . SER A 44 ? 50.50400 29.84900 18.81900 1.000 75.75000 O ? A 1 22 1
446 ATOM 148 CB . SER A 44 ? 51.75800 27.29000 20.75900 1.000 69.48000 C ? A 1 22 1
447 ATOM 149 OG . SER A 44 ? 52.97800 26.59100 20.90100 1.000 69.48000 O ? A 1 22 1
448 ATOM 150 N . TYR A 45 ? 49.73400 29.32500 20.86300 1.000 96.48000 N ? A 1 23 1
449 ATOM 151 CA . TYR A 45 ? 48.40900 29.86600 20.62000 1.000 96.48000 C ? A 1 23 1
450 ATOM 152 C . TYR A 45 ? 48.34900 31.38100 20.72100 1.000 96.48000 C ? A 1 23 1
451 ATOM 153 O . TYR A 45 ? 47.34200 31.93800 21.15600 1.000 96.48000 O ? A 1 23 1
452 ATOM 154 CB . TYR A 45 ? 47.40600 29.24600 21.59200 1.000 207.41000 C ? A 1 23 1
453 ATOM 155 CG . TYR A 45 ? 47.29500 27.74100 21.48100 1.000 207.41000 C ? A 1 23 1
454 ATOM 156 CD1 . TYR A 45 ? 48.43500 26.93400 21.45200 1.000 207.41000 C ? A 1 23 1
455 ATOM 157 CD2 . TYR A 45 ? 46.04900 27.12100 21.42000 1.000 207.41000 C ? A 1 23 1
456 ATOM 158 CE1 . TYR A 45 ? 48.33500 25.54900 21.36600 1.000 207.41000 C ? A 1 23 1
457 ATOM 159 CE2 . TYR A 45 ? 45.93700 25.73500 21.33500 1.000 207.41000 C ? A 1 23 1
458 ATOM 160 CZ . TYR A 45 ? 47.08300 24.95600 21.30900 1.000 207.41000 C ? A 1 23 1
459 ATOM 161 OH . TYR A 45 ? 46.97100 23.58500 21.23500 1.000 207.41000 O ? A 1 23 1
460 ATOM 162 N . LEU A 46 ? 49.43200 32.04200 20.32600 1.000 79.98000 N ? A 1 24 1
461 ATOM 163 CA . LEU A 46 ? 49.49100 33.50200 20.34900 1.000 79.98000 C ? A 1 24 1
462 ATOM 164 C . LEU A 46 ? 50.18900 33.99700 19.09300 1.000 79.98000 C ? A 1 24 1
463 ATOM 165 O . LEU A 46 ? 49.84100 35.03900 18.54200 1.000 79.98000 O ? A 1 24 1
464 ATOM 166 CB . LEU A 46 ? 50.24100 34.01300 21.58600 1.000 119.83000 C ? A 1 24 1
465 ATOM 167 CG . LEU A 46 ? 49.88700 35.45000 21.99800 1.000 119.83000 C ? A 1 24 1
466 ATOM 168 CD1 . LEU A 46 ? 49.82400 35.54400 23.50900 1.000 119.83000 C ? A 1 24 1
467 ATOM 169 CD2 . LEU A 46 ? 50.91100 36.43000 21.44400 1.000 119.83000 C ? A 1 24 1
468 ATOM 170 N . ALA A 47 ? 51.18700 33.24600 18.64700 1.000 131.75000 N ? A 1 25 1
469 ATOM 171 CA . ALA A 47 ? 51.91000 33.60800 17.44000 1.000 131.75000 C ? A 1 25 1
470 ATOM 172 C . ALA A 47 ? 50.96600 33.36000 16.26900 1.000 131.75000 C ? A 1 25 1
471 ATOM 173 O . ALA A 47 ? 50.94900 34.11300 15.29200 1.000 131.75000 O ? A 1 25 1
472 ATOM 174 CB . ALA A 47 ? 53.16300 32.75600 17.30200 1.000 146.28000 C ? A 1 25 1
473 ATOM 175 N . VAL A 48 ? 50.17700 32.29700 16.38400 1.000 103.30000 N ? A 1 26 1
474 ATOM 176 CA . VAL A 48 ? 49.22000 31.94800 15.34800 1.000 103.30000 C ? A 1 26 1
475 ATOM 177 C . VAL A 48 ? 48.29600 33.13300 15.14300 1.000 103.30000 C ? A 1 26 1
476 ATOM 178 O . VAL A 48 ? 48.27500 33.72300 14.06800 1.000 103.30000 O ? A 1 26 1
477 ATOM 179 CB . VAL A 48 ? 48.37000 30.71100 15.73800 1.000 24.80000 C ? A 1 26 1
478 ATOM 180 CG1 . VAL A 48 ? 47.12100 30.63800 14.87900 1.000 24.80000 C ? A 1 26 1
479 ATOM 181 CG2 . VAL A 48 ? 49.19400 29.44000 15.57400 1.000 24.80000 C ? A 1 26 1
480 ATOM 182 N . LEU A 49 ? 47.54600 33.49000 16.18200 1.000 65.73000 N ? A 1 27 1
481 ATOM 183 CA . LEU A 49 ? 46.61500 34.61000 16.09400 1.000 65.73000 C ? A 1 27 1
482 ATOM 184 C . LEU A 49 ? 47.31500 35.92800 15.75900 1.000 65.73000 C ? A 1 27 1
483 ATOM 185 O . LEU A 49 ? 46.70400 36.99800 15.79500 1.000 65.73000 O ? A 1 27 1
484 ATOM 186 CB . LEU A 49 ? 45.82600 34.74900 17.39800 1.000 186.57000 C ? A 1 27 1
485 ATOM 187 CG . LEU A 49 ? 46.61800 34.83800 18.70100 1.000 186.57000 C ? A 1 27 1
486 ATOM 188 CD1 . LEU A 49 ? 46.86000 36.30000 19.04900 1.000 186.57000 C ? A 1 27 1
487 ATOM 189 CD2 . LEU A 49 ? 45.84700 34.14300 19.81500 1.000 186.57000 C ? A 1 27 1
488 ATOM 190 N . ALA A 50 ? 48.60000 35.84200 15.43100 1.000 70.81000 N ? A 1 28 1
489 ATOM 191 CA . ALA A 50 ? 49.38100 37.01600 15.07200 1.000 70.81000 C ? A 1 28 1
490 ATOM 192 C . ALA A 50 ? 49.78000 36.89200 13.61300 1.000 70.81000 C ? A 1 28 1
491 ATOM 193 O . ALA A 50 ? 50.04400 37.88800 12.94600 1.000 70.81000 O ? A 1 28 1
492 ATOM 194 CB . ALA A 50 ? 50.62200 37.11100 15.94600 1.000 91.45000 C ? A 1 28 1
493 ATOM 195 N . GLU A 51 ? 49.80700 35.65500 13.12300 1.000 140.74000 N ? A 1 29 1
494 ATOM 196 CA . GLU A 51 ? 50.17900 35.36700 11.74200 1.000 140.74000 C ? A 1 29 1
495 ATOM 197 C . GLU A 51 ? 49.01600 34.82500 10.90900 1.000 140.74000 C ? A 1 29 1
496 ATOM 198 O . GLU A 51 ? 48.95300 35.05300 9.70100 1.000 140.74000 O ? A 1 29 1
497 ATOM 199 CB . GLU A 51 ? 51.32000 34.34900 11.71600 1.000 44.54000 C ? A 1 29 1
498 ATOM 200 CG . GLU A 51 ? 52.53300 34.74900 12.52800 1.000 44.54000 C ? A 1 29 1
499 ATOM 201 CD . GLU A 51 ? 53.77700 34.90500 11.67400 1.000 44.54000 C ? A 1 29 1
500 ATOM 202 OE1 . GLU A 51 ? 54.28400 33.88100 11.14500 1.000 44.54000 O ? A 1 29 1
501 ATOM 203 OE2 . GLU A 51 ? 54.24100 36.05800 11.53700 1.000 44.54000 O ? A 1 29 1
502 ATOM 204 N . ARG A 52 ? 48.10800 34.10400 11.56400 1.000 136.11000 N ? A 1 30 1
503 ATOM 205 CA . ARG A 52 ? 46.94100 33.49200 10.92200 1.000 136.11000 C ? A 1 30 1
504 ATOM 206 C . ARG A 52 ? 46.40400 34.22200 9.69200 1.000 136.11000 C ? A 1 30 1
505 ATOM 207 O . ARG A 52 ? 46.02400 33.58500 8.70700 1.000 136.11000 O ? A 1 30 1
506 ATOM 208 CB . ARG A 52 ? 45.80800 33.32800 11.94200 1.000 184.01000 C ? A 1 30 1
507 ATOM 209 CG . ARG A 52 ? 44.54000 32.69800 11.37600 1.000 184.01000 C ? A 1 30 1
508 ATOM 210 CD . ARG A 52 ? 44.19300 31.39900 12.08500 1.000 184.01000 C ? A 1 30 1
509 ATOM 211 NE . ARG A 52 ? 43.98700 30.30400 11.14000 1.000 184.01000 N ? A 1 30 1
510 ATOM 212 CZ . ARG A 52 ? 43.73900 29.04600 11.49200 1.000 184.01000 C ? A 1 30 1
511 ATOM 213 NH1 . ARG A 52 ? 43.66500 28.71500 12.77600 1.000 184.01000 N ? A 1 30 1
512 ATOM 214 NH2 . ARG A 52 ? 43.56800 28.11700 10.55900 1.000 184.01000 N ? A 1 30 1
513 ATOM 215 N . GLY A 53 ? 46.36300 35.54900 9.74800 1.000 183.51000 N ? A 1 31 1
514 ATOM 216 CA . GLY A 53 ? 45.86300 36.31100 8.61700 1.000 183.51000 C ? A 1 31 1
515 ATOM 217 C . GLY A 53 ? 46.90700 37.23800 8.02900 1.000 183.51000 C ? A 1 31 1
516 ATOM 218 O . GLY A 53 ? 46.91000 38.43400 8.32100 1.000 183.51000 O ? A 1 31 1
517 ATOM 219 N . ALA A 54 ? 47.79000 36.69000 7.19600 1.000 129.60000 N ? A 1 32 1
518 ATOM 220 CA . ALA A 54 ? 48.84400 37.48500 6.57500 1.000 129.60000 C ? A 1 32 1
519 ATOM 221 C . ALA A 54 ? 49.76200 36.64800 5.67900 1.000 129.60000 C ? A 1 32 1
520 ATOM 222 O . ALA A 54 ? 49.70100 35.41600 5.68400 1.000 129.60000 O ? A 1 32 1
521 ATOM 223 CB . ALA A 54 ? 49.67200 38.17900 7.66100 1.000 75.72000 C ? A 1 32 1
522 ATOM 224 N . PRO A 55 ? 50.61300 37.32100 4.88100 1.000 51.61000 N ? A 1 33 1
523 ATOM 225 CA . PRO A 55 ? 51.58000 36.70800 3.95400 1.000 51.61000 C ? A 1 33 1
524 ATOM 226 C . PRO A 55 ? 52.57200 35.73600 4.61200 1.000 51.61000 C ? A 1 33 1
525 ATOM 227 O . PRO A 55 ? 53.52700 35.28200 3.98000 1.000 51.61000 O ? A 1 33 1
526 ATOM 228 CB . PRO A 55 ? 52.30700 37.91000 3.35400 1.000 74.93000 C ? A 1 33 1
527 ATOM 229 CG . PRO A 55 ? 51.36100 39.06300 3.53700 1.000 74.93000 C ? A 1 33 1
528 ATOM 230 CD . PRO A 55 ? 50.64500 38.79500 4.81200 1.000 74.93000 C ? A 1 33 1
529 ATOM 231 N . GLY A 56 ? 52.32800 35.41100 5.87600 1.000 60.75000 N ? A 1 34 1
530 ATOM 232 CA . GLY A 56 ? 53.22500 34.53600 6.60300 1.000 60.75000 C ? A 1 34 1
531 ATOM 233 C . GLY A 56 ? 53.02700 33.04800 6.45300 1.000 60.75000 C ? A 1 34 1
532 ATOM 234 O . GLY A 56 ? 51.97100 32.58200 6.03400 1.000 60.75000 O ? A 1 34 1
533 ATOM 235 N . ALA A 57 ? 54.07100 32.31200 6.83000 1.000 108.87000 N ? A 1 35 1
534 ATOM 236 CA . ALA A 57 ? 54.10100 30.85800 6.76600 1.000 108.87000 C ? A 1 35 1
535 ATOM 237 C . ALA A 57 ? 52.98900 30.19900 7.57500 1.000 108.87000 C ? A 1 35 1
536 ATOM 238 O . ALA A 57 ? 52.08800 30.86600 8.08700 1.000 108.87000 O ? A 1 35 1
537 ATOM 239 CB . ALA A 57 ? 55.46300 30.35000 7.23900 1.000 121.54000 C ? A 1 35 1
538 ATOM 240 N . GLN A 58 ? 53.07900 28.87800 7.68700 1.000 111.13000 N ? A 1 36 1
539 ATOM 241 CA . GLN A 58 ? 52.09400 28.06800 8.39400 1.000 111.13000 C ? A 1 36 1
540 ATOM 242 C . GLN A 58 ? 51.85200 28.42600 9.85400 1.000 111.13000 C ? A 1 36 1
541 ATOM 243 O . GLN A 58 ? 51.09000 27.73900 10.53400 1.000 111.13000 O ? A 1 36 1
542 ATOM 244 CB . GLN A 58 ? 52.47500 26.58900 8.29700 1.000 127.58000 C ? A 1 36 1
543 ATOM 245 CG . GLN A 58 ? 51.29400 25.63700 8.34300 1.000 127.58000 C ? A 1 36 1
544 ATOM 246 CD . GLN A 58 ? 51.71200 24.18900 8.17900 1.000 127.58000 C ? A 1 36 1
545 ATOM 247 OE1 . GLN A 58 ? 51.98300 23.73100 7.06900 1.000 127.58000 O ? A 1 36 1
546 ATOM 248 NE2 . GLN A 58 ? 51.76800 23.45900 9.28800 1.000 127.58000 N ? A 1 36 1
547 ATOM 249 N . LEU A 59 ? 52.49200 29.48300 10.34900 1.000 89.30000 N ? A 1 37 1
548 ATOM 250 CA . LEU A 59 ? 52.27900 29.89600 11.73600 1.000 89.30000 C ? A 1 37 1
549 ATOM 251 C . LEU A 59 ? 50.86800 30.46000 11.77200 1.000 89.30000 C ? A 1 37 1
550 ATOM 252 O . LEU A 59 ? 50.58800 31.47300 12.40900 1.000 89.30000 O ? A 1 37 1
551 ATOM 253 CB . LEU A 59 ? 53.29800 30.96400 12.15300 1.000 55.91000 C ? A 1 37 1
552 ATOM 254 CG . LEU A 59 ? 54.66600 30.43500 12.60900 1.000 55.91000 C ? A 1 37 1
553 ATOM 255 CD1 . LEU A 59 ? 55.50900 31.58300 13.13900 1.000 55.91000 C ? A 1 37 1
554 ATOM 256 CD2 . LEU A 59 ? 54.48900 29.35800 13.67400 1.000 55.91000 C ? A 1 37 1
555 ATOM 257 N . ILE A 60 ? 49.99000 29.77300 11.05300 1.000 82.81000 N ? A 1 38 1
556 ATOM 258 CA . ILE A 60 ? 48.59300 30.13500 10.92700 1.000 82.81000 C ? A 1 38 1
557 ATOM 259 C . ILE A 60 ? 47.73100 29.00700 11.48600 1.000 82.81000 C ? A 1 38 1
558 ATOM 260 O . ILE A 60 ? 46.51600 28.98400 11.29300 1.000 82.81000 O ? A 1 38 1
559 ATOM 261 CB . ILE A 60 ? 48.23100 30.37200 9.44100 1.000 97.34000 C ? A 1 38 1
560 ATOM 262 CG1 . ILE A 60 ? 48.22700 29.04200 8.68300 1.000 97.34000 C ? A 1 38 1
561 ATOM 263 CG2 . ILE A 60 ? 49.25100 31.30400 8.79800 1.000 97.34000 C ? A 1 38 1
562 ATOM 264 N . THR A 61 ? 48.37200 28.07100 12.17700 1.000 80.00000 N ? A 1 39 1
563 ATOM 265 CA . THR A 61 ? 47.66700 26.94200 12.76800 1.000 80.00000 C ? A 1 39 1
564 ATOM 266 C . THR A 61 ? 48.24900 26.65700 14.13900 1.000 80.00000 C ? A 1 39 1
565 ATOM 267 O . THR A 61 ? 49.46400 26.53400 14.29300 1.000 80.00000 O ? A 1 39 1
566 ATOM 268 CB . THR A 61 ? 47.80500 25.68400 11.89700 1.000 81.34000 C ? A 1 39 1
567 ATOM 269 OG1 . THR A 61 ? 47.66400 26.05100 10.52200 1.000 81.34000 O ? A 1 39 1
568 ATOM 270 CG2 . THR A 61 ? 46.73600 24.66600 12.24400 1.000 81.34000 C ? A 1 39 1
569 ATOM 271 N . TYR A 62 ? 47.37700 26.56100 15.13500 1.000 139.51000 N ? A 1 40 1
570 ATOM 272 CA . TYR A 62 ? 47.81000 26.29400 16.49700 1.000 139.51000 C ? A 1 40 1
571 ATOM 273 C . TYR A 62 ? 48.65200 25.02500 16.59100 1.000 139.51000 C ? A 1 40 1
572 ATOM 274 O . TYR A 62 ? 49.73200 25.03900 17.18200 1.000 139.51000 O ? A 1 40 1
573 ATOM 275 CB . TYR A 62 ? 46.59600 26.19300 17.41900 1.000 185.28000 C ? A 1 40 1
574 ATOM 276 CG . TYR A 62 ? 45.88800 27.51100 17.61500 1.000 185.28000 C ? A 1 40 1
575 ATOM 277 CD1 . TYR A 62 ? 46.53800 28.58600 18.22000 1.000 185.28000 C ? A 1 40 1
576 ATOM 278 CD2 . TYR A 62 ? 44.57200 27.69000 17.19100 1.000 185.28000 C ? A 1 40 1
577 ATOM 279 CE1 . TYR A 62 ? 45.89600 29.80800 18.40000 1.000 185.28000 C ? A 1 40 1
578 ATOM 280 CE2 . TYR A 62 ? 43.91800 28.90900 17.36600 1.000 185.28000 C ? A 1 40 1
579 ATOM 281 CZ . TYR A 62 ? 44.58800 29.96400 17.97100 1.000 185.28000 C ? A 1 40 1
580 ATOM 282 OH . TYR A 62 ? 43.95200 31.17100 18.14900 1.000 185.28000 O ? A 1 40 1
581 ATOM 283 N . PRO A 63 ? 48.17500 23.91100 16.00500 1.000 78.73000 N ? A 1 41 1
582 ATOM 284 CA . PRO A 63 ? 48.92800 22.64900 16.05300 1.000 78.73000 C ? A 1 41 1
583 ATOM 285 C . PRO A 63 ? 50.26900 22.72400 15.32200 1.000 78.73000 C ? A 1 41 1
584 ATOM 286 O . PRO A 63 ? 51.05300 21.76700 15.34000 1.000 78.73000 O ? A 1 41 1
585 ATOM 287 CB . PRO A 63 ? 47.98700 21.63000 15.40200 1.000 106.64000 C ? A 1 41 1
586 ATOM 288 CG . PRO A 63 ? 46.64800 22.30000 15.33300 1.000 106.64000 C ? A 1 41 1
587 ATOM 289 CD . PRO A 63 ? 46.90600 23.76600 15.27200 1.000 106.64000 C ? A 1 41 1
588 ATOM 290 N . ARG A 64 ? 50.51700 23.86600 14.68000 1.000 60.31000 N ? A 1 42 1
589 ATOM 291 CA . ARG A 64 ? 51.74800 24.09300 13.93100 1.000 60.31000 C ? A 1 42 1
590 ATOM 292 C . ARG A 64 ? 52.66800 25.00900 14.71600 1.000 60.31000 C ? A 1 42 1
591 ATOM 293 O . ARG A 64 ? 53.87900 24.81800 14.72800 1.000 60.31000 O ? A 1 42 1
592 ATOM 294 CB . ARG A 64 ? 51.43000 24.72000 12.57200 1.000 90.09000 C ? A 1 42 1
593 ATOM 295 N . ALA A 65 ? 52.08900 26.00800 15.37100 1.000 93.68000 N ? A 1 43 1
594 ATOM 296 CA . ALA A 65 ? 52.87900 26.93400 16.16500 1.000 93.68000 C ? A 1 43 1
595 ATOM 297 C . ALA A 65 ? 53.62900 26.15600 17.24600 1.000 93.68000 C ? A 1 43 1
596 ATOM 298 O . ALA A 65 ? 54.77100 26.48400 17.57400 1.000 93.68000 O ? A 1 43 1
597 ATOM 299 CB . ALA A 65 ? 51.98000 27.98500 16.79500 1.000 4.68000 C ? A 1 43 1
598 ATOM 300 N . LEU A 66 ? 52.98300 25.12500 17.79000 1.000 69.94000 N ? A 1 44 1
599 ATOM 301 CA . LEU A 66 ? 53.58300 24.28400 18.82700 1.000 69.94000 C ? A 1 44 1
600 ATOM 302 C . LEU A 66 ? 54.97900 23.83900 18.42100 1.000 69.94000 C ? A 1 44 1
601 ATOM 303 O . LEU A 66 ? 55.97900 24.26600 18.99700 1.000 69.94000 O ? A 1 44 1
602 ATOM 304 CB . LEU A 66 ? 52.74400 23.03000 19.05200 1.000 73.79000 C ? A 1 44 1
603 ATOM 305 CG . LEU A 66 ? 51.46500 23.09000 19.87800 1.000 73.79000 C ? A 1 44 1
604 ATOM 306 CD1 . LEU A 66 ? 51.20000 21.70000 20.44700 1.000 73.79000 C ? A 1 44 1
605 ATOM 307 CD2 . LEU A 66 ? 51.59100 24.11500 20.98800 1.000 73.79000 C ? A 1 44 1
606 ATOM 308 N . TRP A 67 ? 55.02200 22.95700 17.42700 1.000 68.12000 N ? A 1 45 1
607 ATOM 309 CA . TRP A 67 ? 56.27000 22.41900 16.90500 1.000 68.12000 C ? A 1 45 1
608 ATOM 310 C . TRP A 67 ? 57.24600 23.55600 16.61600 1.000 68.12000 C ? A 1 45 1
609 ATOM 311 O . TRP A 67 ? 58.45400 23.33900 16.54800 1.000 68.12000 O ? A 1 45 1
610 ATOM 312 CB . TRP A 67 ? 55.98800 21.59200 15.63900 1.000 92.48000 C ? A 1 45 1
611 ATOM 313 CG . TRP A 67 ? 57.18700 21.28700 14.78800 1.000 92.48000 C ? A 1 45 1
612 ATOM 314 CD1 . TRP A 67 ? 57.46200 21.80500 13.55600 1.000 92.48000 C ? A 1 45 1
613 ATOM 315 CD2 . TRP A 67 ? 58.27500 20.40600 15.10500 1.000 92.48000 C ? A 1 45 1
614 ATOM 316 NE1 . TRP A 67 ? 58.65300 21.30600 13.08300 1.000 92.48000 N ? A 1 45 1
615 ATOM 317 CE2 . TRP A 67 ? 59.17500 20.44500 14.01300 1.000 92.48000 C ? A 1 45 1
616 ATOM 318 CE3 . TRP A 67 ? 58.57900 19.58800 16.20200 1.000 92.48000 C ? A 1 45 1
617 ATOM 319 CZ2 . TRP A 67 ? 60.36000 19.69900 13.98600 1.000 92.48000 C ? A 1 45 1
618 ATOM 320 CZ3 . TRP A 67 ? 59.76100 18.84400 16.17500 1.000 92.48000 C ? A 1 45 1
619 ATOM 321 CH2 . TRP A 67 ? 60.63500 18.90700 15.07200 1.000 92.48000 C ? A 1 45 1
620 ATOM 322 N . TRP A 68 ? 56.72300 24.76900 16.46000 1.000 65.10000 N ? A 1 46 1
621 ATOM 323 CA . TRP A 68 ? 57.57500 25.92500 16.20000 1.000 65.10000 C ? A 1 46 1
622 ATOM 324 C . TRP A 68 ? 58.12900 26.45200 17.50800 1.000 65.10000 C ? A 1 46 1
623 ATOM 325 O . TRP A 68 ? 59.30300 26.81800 17.59700 1.000 65.10000 O ? A 1 46 1
624 ATOM 326 CB . TRP A 68 ? 56.80000 27.04500 15.52600 1.000 48.81000 C ? A 1 46 1
625 ATOM 327 CG . TRP A 68 ? 57.52600 28.34200 15.59200 1.000 48.81000 C ? A 1 46 1
626 ATOM 328 CD1 . TRP A 68 ? 58.61600 28.70500 14.86100 1.000 48.81000 C ? A 1 46 1
627 ATOM 329 CD2 . TRP A 68 ? 57.21500 29.45600 16.43000 1.000 48.81000 C ? A 1 46 1
628 ATOM 330 NE1 . TRP A 68 ? 59.00600 29.98100 15.18700 1.000 48.81000 N ? A 1 46 1
629 ATOM 331 CE2 . TRP A 68 ? 58.16200 30.46700 16.14800 1.000 48.81000 C ? A 1 46 1
630 ATOM 332 CE3 . TRP A 68 ? 56.22800 29.70100 17.39000 1.000 48.81000 C ? A 1 46 1
631 ATOM 333 CZ2 . TRP A 68 ? 58.15200 31.70800 16.79300 1.000 48.81000 C ? A 1 46 1
632 ATOM 334 CZ3 . TRP A 68 ? 56.21500 30.93400 18.03000 1.000 48.81000 C ? A 1 46 1
633 ATOM 335 CH2 . TRP A 68 ? 57.17300 31.92500 17.72700 1.000 48.81000 C ? A 1 46 1
634 ATOM 336 N . SER A 69 ? 57.26300 26.51100 18.51400 1.000 60.16000 N ? A 1 47 1
635 ATOM 337 CA . SER A 69 ? 57.65900 26.97300 19.83400 1.000 60.16000 C ? A 1 47 1
636 ATOM 338 C . SER A 69 ? 58.80700 26.08800 20.30100 1.000 60.16000 C ? A 1 47 1
637 ATOM 339 O . SER A 69 ? 59.83200 26.57500 20.77700 1.000 60.16000 O ? A 1 47 1
638 ATOM 340 CB . SER A 69 ? 56.48600 26.85600 20.80600 1.000 56.82000 C ? A 1 47 1
639 ATOM 341 OG . SER A 69 ? 55.56500 27.92200 20.62700 1.000 56.82000 O ? A 1 47 1
640 ATOM 342 N . VAL A 70 ? 58.62600 24.78100 20.14200 1.000 40.96000 N ? A 1 48 1
641 ATOM 343 CA . VAL A 70 ? 59.63500 23.81000 20.53800 1.000 40.96000 C ? A 1 48 1
642 ATOM 344 C . VAL A 70 ? 60.97100 24.01300 19.83100 1.000 40.96000 C ? A 1 48 1
643 ATOM 345 O . VAL A 70 ? 62.00100 24.15400 20.49400 1.000 40.96000 O ? A 1 48 1
644 ATOM 346 CB . VAL A 70 ? 59.15300 22.37600 20.26900 1.000 32.80000 C ? A 1 48 1
645 ATOM 347 CG1 . VAL A 70 ? 60.24400 21.37500 20.63400 1.000 32.80000 C ? A 1 48 1
646 ATOM 348 CG2 . VAL A 70 ? 57.87900 22.10900 21.06100 1.000 32.80000 C ? A 1 48 1
647 ATOM 349 N . GLU A 71 ? 60.96200 24.01800 18.49500 1.000 89.57000 N ? A 1 49 1
648 ATOM 350 CA . GLU A 71 ? 62.19300 24.20600 17.72200 1.000 89.57000 C ? A 1 49 1
649 ATOM 351 C . GLU A 71 ? 62.83800 25.52200 18.13700 1.000 89.57000 C ? A 1 49 1
650 ATOM 352 O . GLU A 71 ? 64.04000 25.58300 18.40100 1.000 89.57000 O ? A 1 49 1
651 ATOM 353 CB . GLU A 71 ? 61.90200 24.21700 16.21200 1.000 26.67000 C ? A 1 49 1
652 ATOM 354 N . THR A 72 ? 62.02400 26.57000 18.21000 1.000 61.86000 N ? A 1 50 1
653 ATOM 355 CA . THR A 72 ? 62.50700 27.88700 18.60200 1.000 61.86000 C ? A 1 50 1
654 ATOM 356 C . THR A 72 ? 63.11500 27.85900 20.00900 1.000 61.86000 C ? A 1 50 1
655 ATOM 357 O . THR A 72 ? 64.24900 28.30600 20.22600 1.000 61.86000 O ? A 1 50 1
656 ATOM 358 CB . THR A 72 ? 61.36200 28.92700 18.59300 1.000 93.49000 C ? A 1 50 1
657 ATOM 359 OG1 . THR A 72 ? 60.78400 29.00300 17.28200 1.000 93.49000 O ? A 1 50 1
658 ATOM 360 CG2 . THR A 72 ? 61.89000 30.30000 18.99600 1.000 93.49000 C ? A 1 50 1
659 ATOM 361 N . ALA A 73 ? 62.33700 27.33400 20.95300 1.000 66.99000 N ? A 1 51 1
660 ATOM 362 CA . ALA A 73 ? 62.74100 27.23100 22.34800 1.000 66.99000 C ? A 1 51 1
661 ATOM 363 C . ALA A 73 ? 64.02400 26.43200 22.50800 1.000 66.99000 C ? A 1 51 1
662 ATOM 364 O . ALA A 73 ? 64.86500 26.76100 23.33500 1.000 66.99000 O ? A 1 51 1
663 ATOM 365 CB . ALA A 73 ? 61.62500 26.59200 23.16100 1.000 78.09000 C ? A 1 51 1
664 ATOM 366 N . THR A 74 ? 64.16800 25.36900 21.73100 1.000 48.18000 N ? A 1 52 1
665 ATOM 367 CA . THR A 74 ? 65.37000 24.56100 21.80500 1.000 48.18000 C ? A 1 52 1
666 ATOM 368 C . THR A 74 ? 66.42700 25.30600 21.03100 1.000 48.18000 C ? A 1 52 1
667 ATOM 369 O . THR A 74 ? 67.61900 25.00100 21.13800 1.000 48.18000 O ? A 1 52 1
668 ATOM 370 CB . THR A 74 ? 65.19100 23.22000 21.11300 1.000 80.41000 C ? A 1 52 1
669 ATOM 371 OG1 . THR A 74 ? 63.94700 22.64000 21.50700 1.000 80.41000 O ? A 1 52 1
670 ATOM 372 CG2 . THR A 74 ? 66.32700 22.28900 21.47000 1.000 80.41000 C ? A 1 52 1
671 ATOM 373 N . THR A 75 ? 65.96800 26.29900 20.26500 1.000 71.55000 N ? A 1 53 1
672 ATOM 374 CA . THR A 75 ? 66.80300 27.11900 19.38800 1.000 71.55000 C ? A 1 53 1
673 ATOM 375 C . THR A 75 ? 67.60100 26.20200 18.47700 1.000 71.55000 C ? A 1 53 1
674 ATOM 376 O . THR A 75 ? 68.79400 25.97700 18.64700 1.000 71.55000 O ? A 1 53 1
675 ATOM 377 CB . THR A 75 ? 67.76200 28.07800 20.15500 1.000 78.57000 C ? A 1 53 1
676 ATOM 378 OG1 . THR A 75 ? 69.09400 27.94400 19.64300 1.000 78.57000 O ? A 1 53 1
677 ATOM 379 CG2 . THR A 75 ? 67.74900 27.79800 21.63900 1.000 78.57000 C ? A 1 53 1
678 ATOM 380 N . VAL A 76 ? 66.89100 25.64900 17.51000 1.000 146.85000 N ? A 1 54 1
679 ATOM 381 CA . VAL A 76 ? 67.46700 24.75300 16.53500 1.000 146.85000 C ? A 1 54 1
680 ATOM 382 C . VAL A 76 ? 67.17100 25.39300 15.18000 1.000 146.85000 C ? A 1 54 1
681 ATOM 383 O . VAL A 76 ? 67.89000 25.18700 14.20100 1.000 146.85000 O ? A 1 54 1
682 ATOM 384 CB . VAL A 76 ? 66.81000 23.37200 16.64100 1.000 61.16000 C ? A 1 54 1
683 ATOM 385 CG1 . VAL A 76 ? 67.60900 22.36100 15.87700 1.000 61.16000 C ? A 1 54 1
684 ATOM 386 CG2 . VAL A 76 ? 66.70700 22.96000 18.09900 1.000 61.16000 C ? A 1 54 1
685 ATOM 387 N . GLY A 77 ? 66.10500 26.19100 15.15700 1.000 148.34000 N ? A 1 55 1
686 ATOM 388 CA . GLY A 77 ? 65.68900 26.89600 13.95600 1.000 148.34000 C ? A 1 55 1
687 ATOM 389 C . GLY A 77 ? 65.77000 26.07200 12.69500 1.000 148.34000 C ? A 1 55 1
688 ATOM 390 O . GLY A 77 ? 66.69000 26.23900 11.90000 1.000 148.34000 O ? A 1 55 1
689 ATOM 391 N . TYR A 78 ? 64.80500 25.18200 12.50700 1.000 62.83000 N ? A 1 56 1
690 ATOM 392 CA . TYR A 78 ? 64.79800 24.33700 11.32400 1.000 62.83000 C ? A 1 56 1
691 ATOM 393 C . TYR A 78 ? 64.66300 25.19900 10.09600 1.000 62.83000 C ? A 1 56 1
692 ATOM 394 O . TYR A 78 ? 65.28200 24.92100 9.07900 1.000 62.83000 O ? A 1 56 1
693 ATOM 395 CB . TYR A 78 ? 63.64400 23.33200 11.38000 1.000 37.79000 C ? A 1 56 1
694 ATOM 396 CG . TYR A 78 ? 64.06400 22.01100 11.96500 1.000 37.79000 C ? A 1 56 1
695 ATOM 397 CD1 . TYR A 78 ? 65.24800 21.38900 11.55300 1.000 37.79000 C ? A 1 56 1
696 ATOM 398 CD2 . TYR A 78 ? 63.31500 21.40700 12.97800 1.000 37.79000 C ? A 1 56 1
697 ATOM 399 CE1 . TYR A 78 ? 65.68200 20.19500 12.14000 1.000 37.79000 C ? A 1 56 1
698 ATOM 400 CE2 . TYR A 78 ? 63.73800 20.20900 13.57700 1.000 37.79000 C ? A 1 56 1
699 ATOM 401 CZ . TYR A 78 ? 64.92200 19.60600 13.15500 1.000 37.79000 C ? A 1 56 1
700 ATOM 402 OH . TYR A 78 ? 65.33000 18.41900 13.74000 1.000 37.79000 O ? A 1 56 1
701 ATOM 403 N . GLY A 79 ? 63.86400 26.25700 10.21300 1.000 72.42000 N ? A 1 57 1
702 ATOM 404 CA . GLY A 79 ? 63.63500 27.14900 9.09200 1.000 72.42000 C ? A 1 57 1
703 ATOM 405 C . GLY A 79 ? 62.32000 26.78300 8.42400 1.000 72.42000 C ? A 1 57 1
704 ATOM 406 O . GLY A 79 ? 61.73100 27.57100 7.67800 1.000 72.42000 O ? A 1 57 1
705 ATOM 407 N . ASP A 80 ? 61.86900 25.56500 8.70400 1.000 83.32000 N ? A 1 58 1
706 ATOM 408 CA . ASP A 80 ? 60.62200 25.04200 8.17200 1.000 83.32000 C ? A 1 58 1
707 ATOM 409 C . ASP A 80 ? 59.46900 25.96900 8.54400 1.000 83.32000 C ? A 1 58 1
708 ATOM 410 O . ASP A 80 ? 58.44000 25.98500 7.87400 1.000 83.32000 O ? A 1 58 1
709 ATOM 411 CB . ASP A 80 ? 60.36400 23.65200 8.75200 1.000 61.13000 C ? A 1 58 1
710 ATOM 412 CG . ASP A 80 ? 59.73900 23.70300 10.13800 1.000 61.13000 C ? A 1 58 1
711 ATOM 413 OD1 . ASP A 80 ? 60.43800 24.06300 11.12100 1.000 61.13000 O ? A 1 58 1
712 ATOM 414 OD2 . ASP A 80 ? 58.53700 23.38200 10.23900 1.000 61.13000 O ? A 1 58 1
713 ATOM 415 N . LEU A 81 ? 59.64900 26.73400 9.61900 1.000 85.94000 N ? A 1 59 1
714 ATOM 416 CA . LEU A 81 ? 58.62800 27.66700 10.08800 1.000 85.94000 C ? A 1 59 1
715 ATOM 417 C . LEU A 81 ? 59.23400 28.83300 10.86900 1.000 85.94000 C ? A 1 59 1
716 ATOM 418 O . LEU A 81 ? 60.24100 28.66600 11.56000 1.000 85.94000 O ? A 1 59 1
717 ATOM 419 CB . LEU A 81 ? 57.62200 26.94100 10.98500 1.000 80.09000 C ? A 1 59 1
718 ATOM 420 CG . LEU A 81 ? 56.78800 25.79600 10.40800 1.000 80.09000 C ? A 1 59 1
719 ATOM 421 CD1 . LEU A 81 ? 55.87200 25.24600 11.48000 1.000 80.09000 C ? A 1 59 1
720 ATOM 422 CD2 . LEU A 81 ? 55.96900 26.29300 9.24500 1.000 80.09000 C ? A 1 59 1
721 ATOM 423 N . TYR A 82 ? 58.60900 30.00500 10.74700 1.000 35.63000 N ? A 1 60 1
722 ATOM 424 CA . TYR A 82 ? 59.02900 31.22300 11.44100 1.000 35.63000 C ? A 1 60 1
723 ATOM 425 C . TYR A 82 ? 58.03500 32.37900 11.28600 1.000 35.63000 C ? A 1 60 1
724 ATOM 426 O . TYR A 82 ? 57.27700 32.44800 10.31800 1.000 35.63000 O ? A 1 60 1
725 ATOM 427 CB . TYR A 82 ? 60.40700 31.67400 10.96400 1.000 98.82000 C ? A 1 60 1
726 ATOM 428 CG . TYR A 82 ? 60.52500 31.87200 9.48000 1.000 98.82000 C ? A 1 60 1
727 ATOM 429 CD1 . TYR A 82 ? 60.58000 30.78000 8.61600 1.000 98.82000 C ? A 1 60 1
728 ATOM 430 CD2 . TYR A 82 ? 60.63900 33.14900 8.94000 1.000 98.82000 C ? A 1 60 1
729 ATOM 431 CE1 . TYR A 82 ? 60.75300 30.95100 7.24700 1.000 98.82000 C ? A 1 60 1
730 ATOM 432 CE2 . TYR A 82 ? 60.81300 33.33500 7.57400 1.000 98.82000 C ? A 1 60 1
731 ATOM 433 CZ . TYR A 82 ? 60.87200 32.23000 6.73300 1.000 98.82000 C ? A 1 60 1
732 ATOM 434 OH . TYR A 82 ? 61.07200 32.40300 5.38300 1.000 98.82000 O ? A 1 60 1
733 ATOM 435 N . PRO A 83 ? 58.01700 33.30500 12.25300 1.000 57.61000 N ? A 1 61 1
734 ATOM 436 CA . PRO A 83 ? 57.08500 34.42800 12.14600 1.000 57.61000 C ? A 1 61 1
735 ATOM 437 C . PRO A 83 ? 57.53800 35.51600 11.17300 1.000 57.61000 C ? A 1 61 1
736 ATOM 438 O . PRO A 83 ? 58.73100 35.69900 10.92400 1.000 57.61000 O ? A 1 61 1
737 ATOM 439 CB . PRO A 83 ? 56.98700 34.94200 13.57700 1.000 90.41000 C ? A 1 61 1
738 ATOM 440 CG . PRO A 83 ? 58.31300 34.62600 14.16400 1.000 90.41000 C ? A 1 61 1
739 ATOM 441 CD . PRO A 83 ? 58.81400 33.37000 13.48900 1.000 90.41000 C ? A 1 61 1
740 ATOM 442 N . VAL A 84 ? 56.55900 36.22500 10.62200 1.000 83.59000 N ? A 1 62 1
741 ATOM 443 CA . VAL A 84 ? 56.80500 37.31200 9.68600 1.000 83.59000 C ? A 1 62 1
742 ATOM 444 C . VAL A 84 ? 56.05100 38.52600 10.19400 1.000 83.59000 C ? A 1 62 1
743 ATOM 445 O . VAL A 84 ? 56.27900 39.64800 9.74900 1.000 83.59000 O ? A 1 62 1
744 ATOM 446 CB . VAL A 84 ? 56.29100 36.98200 8.27900 1.000 51.98000 C ? A 1 62 1
745 ATOM 447 CG1 . VAL A 84 ? 57.10900 37.74200 7.24800 1.000 51.98000 C ? A 1 62 1
746 ATOM 448 CG2 . VAL A 84 ? 56.36200 35.48400 8.03400 1.000 51.98000 C ? A 1 62 1
747 ATOM 449 N . THR A 85 ? 55.13300 38.27900 11.12100 1.000 97.15000 N ? A 1 63 1
748 ATOM 450 CA . THR A 85 ? 54.34900 39.33600 11.73100 1.000 97.15000 C ? A 1 63 1
749 ATOM 451 C . THR A 85 ? 55.26400 40.00800 12.74500 1.000 97.15000 C ? A 1 63 1
750 ATOM 452 O . THR A 85 ? 55.95100 39.32000 13.50100 1.000 97.15000 O ? A 1 63 1
751 ATOM 453 CB . THR A 85 ? 53.14900 38.77000 12.49700 1.000 65.33000 C ? A 1 63 1
752 ATOM 454 OG1 . THR A 85 ? 52.61200 37.64300 11.79600 1.000 65.33000 O ? A 1 63 1
753 ATOM 455 CG2 . THR A 85 ? 52.08200 39.84700 12.67000 1.000 65.33000 C ? A 1 63 1
754 ATOM 456 N . LEU A 86 ? 55.28100 41.33600 12.77100 1.000 116.13000 N ? A 1 64 1
755 ATOM 457 CA . LEU A 86 ? 56.13400 42.03700 13.72600 1.000 116.13000 C ? A 1 64 1
756 ATOM 458 C . LEU A 86 ? 55.93600 41.42600 15.10700 1.000 116.13000 C ? A 1 64 1
757 ATOM 459 O . LEU A 86 ? 56.89900 41.08500 15.79400 1.000 116.13000 O ? A 1 64 1
758 ATOM 460 CB . LEU A 86 ? 55.79300 43.52700 13.76200 1.000 182.23000 C ? A 1 64 1
759 ATOM 461 CG . LEU A 86 ? 56.85200 44.40800 14.43300 1.000 182.23000 C ? A 1 64 1
760 ATOM 462 CD1 . LEU A 86 ? 58.13100 44.39200 13.60500 1.000 182.23000 C ? A 1 64 1
761 ATOM 463 CD2 . LEU A 86 ? 56.32400 45.82700 14.58300 1.000 182.23000 C ? A 1 64 1
762 ATOM 464 N . TRP A 87 ? 54.67400 41.28100 15.49900 1.000 70.70000 N ? A 1 65 1
763 ATOM 465 CA . TRP A 87 ? 54.32300 40.69800 16.78600 1.000 70.70000 C ? A 1 65 1
764 ATOM 466 C . TRP A 87 ? 54.78400 39.24400 16.83500 1.000 70.70000 C ? A 1 65 1
765 ATOM 467 O . TRP A 87 ? 55.49400 38.83100 17.75300 1.000 70.70000 O ? A 1 65 1
766 ATOM 468 CB . TRP A 87 ? 52.80900 40.77400 16.99900 1.000 203.73000 C ? A 1 65 1
767 ATOM 469 CG . TRP A 87 ? 52.36500 41.96700 17.79600 1.000 203.73000 C ? A 1 65 1
768 ATOM 470 CD1 . TRP A 87 ? 51.27500 42.04400 18.61400 1.000 203.73000 C ? A 1 65 1
769 ATOM 471 CD2 . TRP A 87 ? 53.00500 43.25100 17.85700 1.000 203.73000 C ? A 1 65 1
770 ATOM 472 NE1 . TRP A 87 ? 51.19600 43.29300 19.18200 1.000 203.73000 N ? A 1 65 1
771 ATOM 473 CE2 . TRP A 87 ? 52.24400 44.05400 18.73500 1.000 203.73000 C ? A 1 65 1
772 ATOM 474 CE3 . TRP A 87 ? 54.14700 43.80100 17.25600 1.000 203.73000 C ? A 1 65 1
773 ATOM 475 CZ2 . TRP A 87 ? 52.58900 45.37900 19.02800 1.000 203.73000 C ? A 1 65 1
774 ATOM 476 CZ3 . TRP A 87 ? 54.49000 45.12000 17.54800 1.000 203.73000 C ? A 1 65 1
775 ATOM 477 CH2 . TRP A 87 ? 53.71200 45.89200 18.42700 1.000 203.73000 C ? A 1 65 1
776 ATOM 478 N . GLY A 88 ? 54.37300 38.47000 15.84100 1.000 60.44000 N ? A 1 66 1
777 ATOM 479 CA . GLY A 88 ? 54.76500 37.07900 15.79200 1.000 60.44000 C ? A 1 66 1
778 ATOM 480 C . GLY A 88 ? 56.24800 36.93200 16.04500 1.000 60.44000 C ? A 1 66 1
779 ATOM 481 O . GLY A 88 ? 56.68100 35.92000 16.59200 1.000 60.44000 O ? A 1 66 1
780 ATOM 482 N . ARG A 89 ? 57.02400 37.94200 15.65000 1.000 65.64000 N ? A 1 67 1
781 ATOM 483 CA . ARG A 89 ? 58.47500 37.92300 15.84400 1.000 65.64000 C ? A 1 67 1
782 ATOM 484 C . ARG A 89 ? 58.79800 38.14900 17.31400 1.000 65.64000 C ? A 1 67 1
783 ATOM 485 O . ARG A 89 ? 59.78200 37.62100 17.83800 1.000 65.64000 O ? A 1 67 1
784 ATOM 486 CB . ARG A 89 ? 59.14700 39.00200 14.99100 1.000 90.50000 C ? A 1 67 1
785 ATOM 487 CG . ARG A 89 ? 58.84300 38.87900 13.50800 1.000 90.50000 C ? A 1 67 1
786 ATOM 488 CD . ARG A 89 ? 60.08700 39.04500 12.64900 1.000 90.50000 C ? A 1 67 1
787 ATOM 489 NE . ARG A 89 ? 60.05800 38.16900 11.47900 1.000 90.50000 N ? A 1 67 1
788 ATOM 490 CZ . ARG A 89 ? 60.42000 38.53900 10.25500 1.000 90.50000 C ? A 1 67 1
789 ATOM 491 NH1 . ARG A 89 ? 60.84100 39.77700 10.02800 1.000 90.50000 N ? A 1 67 1
790 ATOM 492 NH2 . ARG A 89 ? 60.35900 37.66900 9.25600 1.000 90.50000 N ? A 1 67 1
791 ATOM 493 N . CYS A 90 ? 57.96400 38.94000 17.97800 1.000 74.86000 N ? A 1 68 1
792 ATOM 494 CA . CYS A 90 ? 58.16000 39.20200 19.39100 1.000 74.86000 C ? A 1 68 1
793 ATOM 495 C . CYS A 90 ? 57.98900 37.87600 20.09900 1.000 74.86000 C ? A 1 68 1
794 ATOM 496 O . CYS A 90 ? 58.91300 37.38600 20.74800 1.000 74.86000 O ? A 1 68 1
795 ATOM 497 CB . CYS A 90 ? 57.12800 40.20300 19.90300 1.000 123.86000 C ? A 1 68 1
796 ATOM 498 SG . CYS A 90 ? 57.71300 41.91300 19.89200 1.000 123.86000 S ? A 1 68 1
797 ATOM 499 N . VAL A 91 ? 56.80300 37.29300 19.95200 1.000 56.74000 N ? A 1 69 1
798 ATOM 500 CA . VAL A 91 ? 56.50400 36.00600 20.56500 1.000 56.74000 C ? A 1 69 1
799 ATOM 501 C . VAL A 91 ? 57.67800 35.04200 20.36200 1.000 56.74000 C ? A 1 69 1
800 ATOM 502 O . VAL A 91 ? 57.97400 34.20500 21.22700 1.000 56.74000 O ? A 1 69 1
801 ATOM 503 CB . VAL A 91 ? 55.22200 35.39300 19.96300 1.000 45.28000 C ? A 1 69 1
802 ATOM 504 CG1 . VAL A 91 ? 54.91500 34.04600 20.61600 1.000 45.28000 C ? A 1 69 1
803 ATOM 505 CG2 . VAL A 91 ? 54.06500 36.34800 20.15900 1.000 45.28000 C ? A 1 69 1
804 ATOM 506 N . ALA A 92 ? 58.35200 35.16500 19.22100 1.000 46.96000 N ? A 1 70 1
805 ATOM 507 CA . ALA A 92 ? 59.49600 34.31500 18.93700 1.000 46.96000 C ? A 1 70 1
806 ATOM 508 C . ALA A 92 ? 60.58500 34.60600 19.97400 1.000 46.96000 C ? A 1 70 1
807 ATOM 509 O . ALA A 92 ? 61.01900 33.71300 20.71200 1.000 46.96000 O ? A 1 70 1
808 ATOM 510 CB . ALA A 92 ? 60.01200 34.58500 17.53400 1.000 74.35000 C ? A 1 70 1
809 ATOM 511 N . VAL A 93 ? 61.01300 35.86400 20.03200 1.000 85.02000 N ? A 1 71 1
810 ATOM 512 CA . VAL A 93 ? 62.04500 36.27300 20.97600 1.000 85.02000 C ? A 1 71 1
811 ATOM 513 C . VAL A 93 ? 61.75700 35.67800 22.34800 1.000 85.02000 C ? A 1 71 1
812 ATOM 514 O . VAL A 93 ? 62.58900 34.98000 22.92400 1.000 85.02000 O ? A 1 71 1
813 ATOM 515 CB . VAL A 93 ? 62.11200 37.81100 21.09600 1.000 71.94000 C ? A 1 71 1
814 ATOM 516 CG1 . VAL A 93 ? 62.48200 38.21400 22.51400 1.000 71.94000 C ? A 1 71 1
815 ATOM 517 CG2 . VAL A 93 ? 63.13300 38.35900 20.11700 1.000 71.94000 C ? A 1 71 1
816 ATOM 518 N . VAL A 94 ? 60.56900 35.95800 22.86500 1.000 50.56000 N ? A 1 72 1
817 ATOM 519 CA . VAL A 94 ? 60.17500 35.44100 24.16100 1.000 50.56000 C ? A 1 72 1
818 ATOM 520 C . VAL A 94 ? 60.38800 33.93800 24.23600 1.000 50.56000 C ? A 1 72 1
819 ATOM 521 O . VAL A 94 ? 61.20800 33.46100 25.01700 1.000 50.56000 O ? A 1 72 1
820 ATOM 522 CB . VAL A 94 ? 58.69900 35.73300 24.44600 1.000 50.02000 C ? A 1 72 1
821 ATOM 523 CG1 . VAL A 94 ? 58.15500 34.73900 25.47300 1.000 50.02000 C ? A 1 72 1
822 ATOM 524 CG2 . VAL A 94 ? 58.54600 37.16300 24.93100 1.000 50.02000 C ? A 1 72 1
823 ATOM 525 N . VAL A 95 ? 59.64800 33.19100 23.42400 1.000 74.97000 N ? A 1 73 1
824 ATOM 526 CA . VAL A 95 ? 59.76700 31.74100 23.43500 1.000 74.97000 C ? A 1 73 1
825 ATOM 527 C . VAL A 95 ? 61.22000 31.30200 23.26800 1.000 74.97000 C ? A 1 73 1
826 ATOM 528 O . VAL A 95 ? 61.56100 30.14600 23.51600 1.000 74.97000 O ? A 1 73 1
827 ATOM 529 CB . VAL A 95 ? 58.91000 31.10400 22.32900 1.000 39.35000 C ? A 1 73 1
828 ATOM 530 CG1 . VAL A 95 ? 59.39800 31.56500 20.98700 1.000 39.35000 C ? A 1 73 1
829 ATOM 531 CG2 . VAL A 95 ? 58.96600 29.58100 22.42800 1.000 39.35000 C ? A 1 73 1
830 ATOM 532 N . MET A 96 ? 62.07600 32.22600 22.85000 1.000 80.33000 N ? A 1 74 1
831 ATOM 533 CA . MET A 96 ? 63.48000 31.90000 22.68400 1.000 80.33000 C ? A 1 74 1
832 ATOM 534 C . MET A 96 ? 64.18700 31.93800 24.02400 1.000 80.33000 C ? A 1 74 1
833 ATOM 535 O . MET A 96 ? 64.62800 30.90400 24.51200 1.000 80.33000 O ? A 1 74 1
834 ATOM 536 CB . MET A 96 ? 64.15600 32.87300 21.73700 1.000 87.14000 C ? A 1 74 1
835 ATOM 537 CG . MET A 96 ? 64.57200 32.24400 20.43900 1.000 87.14000 C ? A 1 74 1
836 ATOM 538 SD . MET A 96 ? 64.15800 33.35900 19.11700 1.000 87.14000 S ? A 1 74 1
837 ATOM 539 CE . MET A 96 ? 65.74600 33.66000 18.38700 1.000 87.14000 C ? A 1 74 1
838 ATOM 540 N . VAL A 97 ? 64.29700 33.12000 24.62600 1.000 79.79000 N ? A 1 75 1
839 ATOM 541 CA . VAL A 97 ? 64.96600 33.23500 25.92100 1.000 79.79000 C ? A 1 75 1
840 ATOM 542 C . VAL A 97 ? 64.43700 32.17300 26.87200 1.000 79.79000 C ? A 1 75 1
841 ATOM 543 O . VAL A 97 ? 65.20800 31.47800 27.52700 1.000 79.79000 O ? A 1 75 1
842 ATOM 544 CB . VAL A 97 ? 64.78000 34.64100 26.55400 1.000 72.70000 C ? A 1 75 1
843 ATOM 545 CG1 . VAL A 97 ? 64.70600 35.68300 25.46100 1.000 72.70000 C ? A 1 75 1
844 ATOM 546 CG2 . VAL A 97 ? 63.53400 34.68800 27.43000 1.000 72.70000 C ? A 1 75 1
845 ATOM 547 N . ALA A 98 ? 63.11700 32.04300 26.93000 1.000 43.54000 N ? A 1 76 1
846 ATOM 548 CA . ALA A 98 ? 62.48600 31.05100 27.78200 1.000 43.54000 C ? A 1 76 1
847 ATOM 549 C . ALA A 98 ? 63.30800 29.77700 27.72900 1.000 43.54000 C ? A 1 76 1
848 ATOM 550 O . ALA A 98 ? 63.57500 29.15800 28.75000 1.000 43.54000 O ? A 1 76 1
849 ATOM 551 CB . ALA A 98 ? 61.07700 30.77400 27.30100 1.000 28.38000 C ? A 1 76 1
850 ATOM 552 N . GLY A 99 ? 63.71800 29.39700 26.52700 1.000 51.00000 N ? A 1 77 1
851 ATOM 553 CA . GLY A 99 ? 64.51300 28.19500 26.36900 1.000 51.00000 C ? A 1 77 1
852 ATOM 554 C . GLY A 99 ? 65.96800 28.36000 26.78200 1.000 51.00000 C ? A 1 77 1
853 ATOM 555 O . GLY A 99 ? 66.48900 27.55300 27.55600 1.000 51.00000 O ? A 1 77 1
854 ATOM 556 N . ILE A 100 ? 66.63400 29.38900 26.26400 1.000 85.20000 N ? A 1 78 1
855 ATOM 557 CA . ILE A 100 ? 68.03800 29.62400 26.59400 1.000 85.20000 C ? A 1 78 1
856 ATOM 558 C . ILE A 100 ? 68.16100 29.69500 28.10100 1.000 85.20000 C ? A 1 78 1
857 ATOM 559 O . ILE A 100 ? 69.15300 29.25800 28.68400 1.000 85.20000 O ? A 1 78 1
858 ATOM 560 CB . ILE A 100 ? 68.55600 30.96400 26.02100 1.000 93.59000 C ? A 1 78 1
859 ATOM 561 CG1 . ILE A 100 ? 68.08000 31.14900 24.58100 1.000 93.59000 C ? A 1 78 1
860 ATOM 562 CG2 . ILE A 100 ? 70.07400 30.99900 26.07400 1.000 93.59000 C ? A 1 78 1
861 ATOM 563 CD1 . ILE A 100 ? 68.40300 32.51400 24.01200 1.000 93.59000 C ? A 1 78 1
862 ATOM 564 N . THR A 101 ? 67.12400 30.24700 28.71700 1.000 55.74000 N ? A 1 79 1
863 ATOM 565 CA . THR A 101 ? 67.06300 30.42800 30.15400 1.000 55.74000 C ? A 1 79 1
864 ATOM 566 C . THR A 101 ? 66.57600 29.18000 30.88500 1.000 55.74000 C ? A 1 79 1
865 ATOM 567 O . THR A 101 ? 67.32500 28.58200 31.64900 1.000 55.74000 O ? A 1 79 1
866 ATOM 568 CB . THR A 101 ? 66.16600 31.63600 30.47300 1.000 73.96000 C ? A 1 79 1
867 ATOM 569 OG1 . THR A 101 ? 66.98400 32.81100 30.56100 1.000 73.96000 O ? A 1 79 1
868 ATOM 570 CG2 . THR A 101 ? 65.39200 31.42400 31.76900 1.000 73.96000 C ? A 1 79 1
869 ATOM 571 N . SER A 102 ? 65.33200 28.78300 30.65300 1.000 79.05000 N ? A 1 80 1
870 ATOM 572 CA . SER A 102 ? 64.80300 27.59900 31.31600 1.000 79.05000 C ? A 1 80 1
871 ATOM 573 C . SER A 102 ? 65.82500 26.46300 31.32000 1.000 79.05000 C ? A 1 80 1
872 ATOM 574 O . SER A 102 ? 65.90600 25.69200 32.27700 1.000 79.05000 O ? A 1 80 1
873 ATOM 575 CB . SER A 102 ? 63.52100 27.12200 30.62600 1.000 133.82000 C ? A 1 80 1
874 ATOM 576 OG . SER A 102 ? 63.58200 25.73400 30.33200 1.000 133.82000 O ? A 1 80 1
875 ATOM 577 N . PHE A 103 ? 66.61000 26.36100 30.25300 1.000 81.62000 N ? A 1 81 1
876 ATOM 578 CA . PHE A 103 ? 67.60600 25.30400 30.17000 1.000 81.62000 C ? A 1 81 1
877 ATOM 579 C . PHE A 103 ? 68.87000 25.65100 30.93200 1.000 81.62000 C ? A 1 81 1
878 ATOM 580 O . PHE A 103 ? 69.53500 24.76900 31.47100 1.000 81.62000 O ? A 1 81 1
879 ATOM 581 CB . PHE A 103 ? 67.92900 25.00200 28.71100 1.000 63.20000 C ? A 1 81 1
880 ATOM 582 CG . PHE A 103 ? 67.09300 23.90300 28.13800 1.000 63.20000 C ? A 1 81 1
881 ATOM 583 CD1 . PHE A 103 ? 67.23100 22.59700 28.60200 1.000 63.20000 C ? A 1 81 1
882 ATOM 584 CD2 . PHE A 103 ? 66.14300 24.17200 27.16700 1.000 63.20000 C ? A 1 81 1
883 ATOM 585 CE1 . PHE A 103 ? 66.43100 21.57500 28.10900 1.000 63.20000 C ? A 1 81 1
884 ATOM 586 CE2 . PHE A 103 ? 65.33900 23.15900 26.66600 1.000 63.20000 C ? A 1 81 1
885 ATOM 587 CZ . PHE A 103 ? 65.48300 21.85500 27.14000 1.000 63.20000 C ? A 1 81 1
886 ATOM 588 N . GLY A 104 ? 69.19400 26.93800 30.98000 1.000 93.93000 N ? A 1 82 1
887 ATOM 589 CA . GLY A 104 ? 70.37900 27.37400 31.69700 1.000 93.93000 C ? A 1 82 1
888 ATOM 590 C . GLY A 104 ? 70.34200 26.92900 33.14400 1.000 93.93000 C ? A 1 82 1
889 ATOM 591 O . GLY A 104 ? 71.31300 26.37600 33.66300 1.000 93.93000 O ? A 1 82 1
890 ATOM 592 N . LEU A 105 ? 69.21400 27.17300 33.80000 1.000 61.64000 N ? A 1 83 1
891 ATOM 593 CA . LEU A 105 ? 69.04700 26.78100 35.18700 1.000 61.64000 C ? A 1 83 1
892 ATOM 594 C . LEU A 105 ? 69.42800 25.31700 35.35300 1.000 61.64000 C ? A 1 83 1
893 ATOM 595 O . LEU A 105 ? 70.26700 24.97900 36.18500 1.000 61.64000 O ? A 1 83 1
894 ATOM 596 CB . LEU A 105 ? 67.60100 26.98900 35.61900 1.000 93.93000 C ? A 1 83 1
895 ATOM 597 CG . LEU A 105 ? 67.35200 28.27300 36.40600 1.000 93.93000 C ? A 1 83 1
896 ATOM 598 CD1 . LEU A 105 ? 66.68100 29.30400 35.51400 1.000 93.93000 C ? A 1 83 1
897 ATOM 599 CD2 . LEU A 105 ? 66.48800 27.96000 37.61300 1.000 93.93000 C ? A 1 83 1
898 ATOM 600 N . VAL A 106 ? 68.81400 24.45100 34.55300 1.000 46.85000 N ? A 1 84 1
899 ATOM 601 CA . VAL A 106 ? 69.10200 23.02400 34.62300 1.000 46.85000 C ? A 1 84 1
900 ATOM 602 C . VAL A 106 ? 70.60200 22.77800 34.57600 1.000 46.85000 C ? A 1 84 1
901 ATOM 603 O . VAL A 106 ? 71.10300 21.84000 35.19500 1.000 46.85000 O ? A 1 84 1
902 ATOM 604 CB . VAL A 106 ? 68.44200 22.25500 33.46500 1.000 44.63000 C ? A 1 84 1
903 ATOM 605 CG1 . VAL A 106 ? 68.79700 20.77100 33.54800 1.000 44.63000 C ? A 1 84 1
904 ATOM 606 CG2 . VAL A 106 ? 66.93500 22.45000 33.51100 1.000 44.63000 C ? A 1 84 1
905 ATOM 607 N . THR A 107 ? 71.32100 23.61200 33.83600 1.000 75.47000 N ? A 1 85 1
906 ATOM 608 CA . THR A 107 ? 72.76300 23.45300 33.76000 1.000 75.47000 C ? A 1 85 1
907 ATOM 609 C . THR A 107 ? 73.32900 23.94500 35.07400 1.000 75.47000 C ? A 1 85 1
908 ATOM 610 O . THR A 107 ? 74.23700 23.33200 35.63400 1.000 75.47000 O ? A 1 85 1
909 ATOM 611 CB . THR A 107 ? 73.37500 24.27300 32.61300 1.000 115.17000 C ? A 1 85 1
910 ATOM 612 OG1 . THR A 107 ? 73.63200 23.40400 31.50600 1.000 115.17000 O ? A 1 85 1
911 ATOM 613 CG2 . THR A 107 ? 74.69000 24.91600 33.03900 1.000 115.17000 C ? A 1 85 1
912 ATOM 614 N . ALA A 108 ? 72.78400 25.05800 35.56000 1.000 84.84000 N ? A 1 86 1
913 ATOM 615 CA . ALA A 108 ? 73.22400 25.63900 36.82400 1.000 84.84000 C ? A 1 86 1
914 ATOM 616 C . ALA A 108 ? 73.06200 24.57500 37.88900 1.000 84.84000 C ? A 1 86 1
915 ATOM 617 O . ALA A 108 ? 74.01500 24.22100 38.58000 1.000 84.84000 O ? A 1 86 1
916 ATOM 618 CB . ALA A 108 ? 72.38100 26.85500 37.16500 1.000 60.16000 C ? A 1 86 1
917 ATOM 619 N . ALA A 109 ? 71.84200 24.06500 38.00400 1.000 66.90000 N ? A 1 87 1
918 ATOM 620 CA . ALA A 109 ? 71.53600 23.02400 38.96700 1.000 66.90000 C ? A 1 87 1
919 ATOM 621 C . ALA A 109 ? 72.65200 21.99300 38.95300 1.000 66.90000 C ? A 1 87 1
920 ATOM 622 O . ALA A 109 ? 73.28700 21.73400 39.96900 1.000 66.90000 O ? A 1 87 1
921 ATOM 623 CB . ALA A 109 ? 70.22000 22.36000 38.60900 1.000 31.90000 C ? A 1 87 1
922 ATOM 624 N . LEU A 110 ? 72.89600 21.41700 37.78500 1.000 62.93000 N ? A 1 88 1
923 ATOM 625 CA . LEU A 110 ? 73.93200 20.40400 37.63900 1.000 62.93000 C ? A 1 88 1
924 ATOM 626 C . LEU A 110 ? 75.34100 20.90000 37.97800 1.000 62.93000 C ? A 1 88 1
925 ATOM 627 O . LEU A 110 ? 76.15300 20.14900 38.51900 1.000 62.93000 O ? A 1 88 1
926 ATOM 628 CB . LEU A 110 ? 73.91000 19.85300 36.21300 1.000 86.41000 C ? A 1 88 1
927 ATOM 629 CG . LEU A 110 ? 72.95200 18.69100 35.95200 1.000 86.41000 C ? A 1 88 1
928 ATOM 630 CD1 . LEU A 110 ? 71.51400 19.13500 36.18100 1.000 86.41000 C ? A 1 88 1
929 ATOM 631 CD2 . LEU A 110 ? 73.14600 18.19800 34.52700 1.000 86.41000 C ? A 1 88 1
930 ATOM 632 N . ALA A 111 ? 75.63200 22.15800 37.65800 1.000 102.69000 N ? A 1 89 1
931 ATOM 633 CA . ALA A 111 ? 76.94900 22.72300 37.92500 1.000 102.69000 C ? A 1 89 1
932 ATOM 634 C . ALA A 111 ? 77.27100 22.71800 39.40800 1.000 102.69000 C ? A 1 89 1
933 ATOM 635 O . ALA A 111 ? 78.42300 22.54600 39.79200 1.000 102.69000 O ? A 1 89 1
934 ATOM 636 CB . ALA A 111 ? 77.03500 24.14000 37.38700 1.000 71.13000 C ? A 1 89 1
935 ATOM 637 N . THR A 112 ? 76.25500 22.90900 40.24300 1.000 140.03000 N ? A 1 90 1
936 ATOM 638 CA . THR A 112 ? 76.45800 22.92700 41.68800 1.000 140.03000 C ? A 1 90 1
937 ATOM 639 C . THR A 112 ? 76.40400 21.52600 42.28600 1.000 140.03000 C ? A 1 90 1
938 ATOM 640 O . THR A 112 ? 77.17300 21.20000 43.18800 1.000 140.03000 O ? A 1 90 1
939 ATOM 641 CB . THR A 112 ? 75.40700 23.80200 42.39500 1.000 67.34000 C ? A 1 90 1
940 ATOM 642 OG1 . THR A 112 ? 74.36700 22.97600 42.92200 1.000 67.34000 O ? A 1 90 1
941 ATOM 643 CG2 . THR A 112 ? 74.80300 24.80000 41.43000 1.000 67.34000 C ? A 1 90 1
942 ATOM 644 N . TRP A 113 ? 75.49300 20.69900 41.78300 1.000 96.78000 N ? A 1 91 1
943 ATOM 645 CA . TRP A 113 ? 75.34100 19.33200 42.27400 1.000 96.78000 C ? A 1 91 1
944 ATOM 646 C . TRP A 113 ? 76.61200 18.53500 41.99900 1.000 96.78000 C ? A 1 91 1
945 ATOM 647 O . TRP A 113 ? 76.71500 17.35500 42.33700 1.000 96.78000 O ? A 1 91 1
946 ATOM 648 CB . TRP A 113 ? 74.14100 18.66300 41.59700 1.000 183.49000 C ? A 1 91 1
947 ATOM 649 CG . TRP A 113 ? 73.89600 17.25200 42.03600 1.000 183.49000 C ? A 1 91 1
948 ATOM 650 CD1 . TRP A 113 ? 73.40200 16.82900 43.23700 1.000 183.49000 C ? A 1 91 1
949 ATOM 651 CD2 . TRP A 113 ? 74.12600 16.06900 41.25700 1.000 183.49000 C ? A 1 91 1
950 ATOM 652 NE1 . TRP A 113 ? 73.30900 15.45400 43.25100 1.000 183.49000 N ? A 1 91 1
951 ATOM 653 CE2 . TRP A 113 ? 73.74500 14.96200 42.05100 1.000 183.49000 C ? A 1 91 1
952 ATOM 654 CE3 . TRP A 113 ? 74.61800 15.84400 39.96300 1.000 183.49000 C ? A 1 91 1
953 ATOM 655 CZ2 . TRP A 113 ? 73.83800 13.65300 41.59400 1.000 183.49000 C ? A 1 91 1
954 ATOM 656 CZ3 . TRP A 113 ? 74.71000 14.53600 39.50900 1.000 183.49000 C ? A 1 91 1
955 ATOM 657 CH2 . TRP A 113 ? 74.32200 13.45700 40.32000 1.000 183.49000 C ? A 1 91 1
956 ATOM 658 N . PHE A 114 ? 77.57700 19.19700 41.37000 1.000 111.31000 N ? A 1 92 1
957 ATOM 659 CA . PHE A 114 ? 78.86000 18.58300 41.06800 1.000 111.31000 C ? A 1 92 1
958 ATOM 660 C . PHE A 114 ? 79.87800 19.20100 42.01400 1.000 111.31000 C ? A 1 92 1
959 ATOM 661 O . PHE A 114 ? 80.97000 18.67600 42.20200 1.000 111.31000 O ? A 1 92 1
960 ATOM 662 CB . PHE A 114 ? 79.24200 18.84000 39.61000 1.000 127.13000 C ? A 1 92 1
961 ATOM 663 CG . PHE A 114 ? 78.82100 17.74200 38.67800 1.000 127.13000 C ? A 1 92 1
962 ATOM 664 CD1 . PHE A 114 ? 78.10600 16.64900 39.15800 1.000 127.13000 C ? A 1 92 1
963 ATOM 665 CD2 . PHE A 114 ? 79.13400 17.79700 37.32700 1.000 127.13000 C ? A 1 92 1
964 ATOM 666 CE1 . PHE A 114 ? 77.70800 15.62500 38.30700 1.000 127.13000 C ? A 1 92 1
965 ATOM 667 CE2 . PHE A 114 ? 78.73900 16.77400 36.46500 1.000 127.13000 C ? A 1 92 1
966 ATOM 668 CZ . PHE A 114 ? 78.02300 15.68500 36.95900 1.000 127.13000 C ? A 1 92 1
967 ATOM 669 N . VAL A 115 ? 79.48700 20.32500 42.60800 1.000 156.63000 N ? A 1 93 1
968 ATOM 670 CA . VAL A 115 ? 80.31100 21.03600 43.57200 1.000 156.63000 C ? A 1 93 1
969 ATOM 671 C . VAL A 115 ? 79.88500 20.50900 44.94600 1.000 156.63000 C ? A 1 93 1
970 ATOM 672 O . VAL A 115 ? 80.65200 20.54300 45.90900 1.000 156.63000 O ? A 1 93 1
971 ATOM 673 CB . VAL A 115 ? 80.07800 22.56500 43.46500 1.000 101.11000 C ? A 1 93 1
972 ATOM 674 CG1 . VAL A 115 ? 80.43800 23.26500 44.76400 1.000 101.11000 C ? A 1 93 1
973 ATOM 675 CG2 . VAL A 115 ? 80.89400 23.14000 42.32400 1.000 101.11000 C ? A 1 93 1
974 ATOM 676 N . GLY A 116 ? 78.65100 20.00500 45.01700 1.000 125.69000 N ? A 1 94 1
975 ATOM 677 CA . GLY A 116 ? 78.12000 19.44700 46.25300 1.000 125.69000 C ? A 1 94 1
976 ATOM 678 C . GLY A 116 ? 78.79400 18.11900 46.52900 1.000 125.69000 C ? A 1 94 1
977 ATOM 679 O . GLY A 116 ? 78.22900 17.20900 47.13600 1.000 125.69000 O ? A 1 94 1
978 ATOM 680 N . ARG A 117 ? 80.02100 18.02400 46.03800 1.000 105.62000 N ? A 1 95 1
979 ATOM 681 CA . ARG A 117 ? 80.86800 16.85800 46.19700 1.000 105.62000 C ? A 1 95 1
980 ATOM 682 C . ARG A 117 ? 82.27800 17.42200 46.34400 1.000 105.62000 C ? A 1 95 1
981 ATOM 683 O . ARG A 117 ? 83.21200 17.03600 45.63300 1.000 105.62000 O ? A 1 95 1
982 ATOM 684 CB . ARG A 117 ? 80.77100 15.95100 44.97100 1.000 119.24000 C ? A 1 95 1
983 ATOM 685 CG . ARG A 117 ? 79.70200 14.88100 45.08900 1.000 119.24000 C ? A 1 95 1
984 ATOM 686 CD . ARG A 117 ? 80.25000 13.63600 45.75800 1.000 119.24000 C ? A 1 95 1
985 ATOM 687 NE . ARG A 117 ? 79.21100 12.63500 45.97400 1.000 119.24000 N ? A 1 95 1
986 ATOM 688 N . GLU A 118 ? 82.39400 18.37300 47.26900 1.000 217.48000 N ? A 1 96 1
987 ATOM 689 CA . GLU A 118 ? 83.64800 19.04600 47.58400 1.000 217.48000 C ? A 1 96 1
988 ATOM 690 C . GLU A 118 ? 84.12100 18.53600 48.94200 1.000 217.48000 C ? A 1 96 1
989 ATOM 691 O . GLU A 118 ? 85.29500 18.64300 49.28900 1.000 217.48000 O ? A 1 96 1
990 ATOM 692 CB . GLU A 118 ? 83.43200 20.56100 47.65400 1.000 177.38000 C ? A 1 96 1
991 ATOM 693 CG . GLU A 118 ? 82.55700 21.00900 48.82400 1.000 177.38000 C ? A 1 96 1
992 ATOM 694 CD . GLU A 118 ? 82.51600 22.52000 48.99500 1.000 177.38000 C ? A 1 96 1
993 ATOM 695 OE1 . GLU A 118 ? 83.37100 23.21800 48.40700 1.000 177.38000 O ? A 1 96 1
994 ATOM 696 OE2 . GLU A 118 ? 81.62400 23.01000 49.72100 1.000 177.38000 O ? A 1 96 1
995 ATOM 697 N . GLN A 119 ? 83.18200 17.98800 49.70300 1.000 179.95000 N ? A 1 97 1
996 ATOM 698 CA . GLN A 119 ? 83.46100 17.44700 51.02100 1.000 179.95000 C ? A 1 97 1
997 ATOM 699 C . GLN A 119 ? 84.40500 16.24200 50.91000 1.000 179.95000 C ? A 1 97 1
998 ATOM 700 O . GLN A 119 ? 85.32900 16.13700 51.74600 1.000 179.95000 O ? A 1 97 1
999 ATOM 701 CB . GLN A 119 ? 82.14200 17.02700 51.67500 1.000 193.75000 C ? A 1 97 1
1000 ATOM 702 CG . GLN A 119 ? 81.68200 15.71800 51.08200 1.000 193.75000 C ? A 1 97 1
1001 ATOM 703 CD . GLN A 119 ? 80.20600 15.61500 50.78700 1.000 193.75000 C ? A 1 97 1
1002 ATOM 704 OE1 . GLN A 119 ? 79.59500 14.62600 51.13200 1.000 193.75000 O ? A 1 97 1
1003 ATOM 705 NE2 . GLN A 119 ? 79.63500 16.61100 50.12900 1.000 193.75000 N ? A 1 97 1
1004 ATOM 706 N . ALA B 23 ? 85.29800 9.52000 40.59200 1.000 173.57000 N ? B 1 1 1
1005 ATOM 707 CA . ALA B 23 ? 84.63900 10.73900 41.14500 1.000 173.57000 C ? B 1 1 1
1006 ATOM 708 C . ALA B 23 ? 83.16200 10.77500 40.76800 1.000 173.57000 C ? B 1 1 1
1007 ATOM 709 O . ALA B 23 ? 82.40000 9.86800 41.10700 1.000 173.57000 O ? B 1 1 1
1008 ATOM 710 CB . ALA B 23 ? 85.34400 11.98800 40.62400 1.000 82.33000 C ? B 1 1 1
1009 ATOM 711 N . LEU B 24 ? 82.76700 11.83400 40.06700 1.000 159.27000 N ? B 1 2 1
1010 ATOM 712 CA . LEU B 24 ? 81.38900 12.00800 39.62300 1.000 159.27000 C ? B 1 2 1
1011 ATOM 713 C . LEU B 24 ? 81.31600 13.11900 38.58200 1.000 159.27000 C ? B 1 2 1
1012 ATOM 714 O . LEU B 24 ? 81.11400 12.86600 37.39700 1.000 159.27000 O ? B 1 2 1
1013 ATOM 715 CB . LEU B 24 ? 80.49000 12.35900 40.80700 1.000 123.64000 C ? B 1 2 1
1014 ATOM 716 CG . LEU B 24 ? 79.00600 12.51900 40.47300 1.000 123.64000 C ? B 1 2 1
1015 ATOM 717 CD1 . LEU B 24 ? 78.22800 11.33600 41.02900 1.000 123.64000 C ? B 1 2 1
1016 ATOM 718 CD2 . LEU B 24 ? 78.48800 13.82800 41.05000 1.000 123.64000 C ? B 1 2 1
1017 ATOM 719 N . HIS B 25 ? 81.48300 14.35300 39.03800 1.000 108.17000 N ? B 1 3 1
1018 ATOM 720 CA . HIS B 25 ? 81.44200 15.50500 38.15400 1.000 108.17000 C ? B 1 3 1
1019 ATOM 721 C . HIS B 25 ? 82.26000 15.24800 36.89800 1.000 108.17000 C ? B 1 3 1
1020 ATOM 722 O . HIS B 25 ? 81.95100 15.76400 35.83100 1.000 108.17000 O ? B 1 3 1
1021 ATOM 723 CB . HIS B 25 ? 81.99400 16.73600 38.87900 1.000 154.23000 C ? B 1 3 1
1022 ATOM 724 CG . HIS B 25 ? 83.46700 16.93400 38.69600 1.000 154.23000 C ? B 1 3 1
1023 ATOM 725 ND1 . HIS B 25 ? 83.99100 17.92000 37.88800 1.000 154.23000 N ? B 1 3 1
1024 ATOM 726 CD2 . HIS B 25 ? 84.52800 16.26500 39.20800 1.000 154.23000 C ? B 1 3 1
1025 ATOM 727 CE1 . HIS B 25 ? 85.31100 17.84900 37.90900 1.000 154.23000 C ? B 1 3 1
1026 ATOM 728 NE2 . HIS B 25 ? 85.66200 16.85400 38.70200 1.000 154.23000 N ? B 1 3 1
1027 ATOM 729 N . TRP B 26 ? 83.29900 14.43600 37.03700 1.000 76.21000 N ? B 1 4 1
1028 ATOM 730 CA . TRP B 26 ? 84.19500 14.11900 35.93100 1.000 76.21000 C ? B 1 4 1
1029 ATOM 731 C . TRP B 26 ? 83.89600 12.76200 35.31200 1.000 76.21000 C ? B 1 4 1
1030 ATOM 732 O . TRP B 26 ? 84.42000 12.43400 34.24800 1.000 76.21000 O ? B 1 4 1
1031 ATOM 733 CB . TRP B 26 ? 85.64300 14.13200 36.43200 1.000 172.63000 C ? B 1 4 1
1032 ATOM 734 CG . TRP B 26 ? 86.64200 14.74200 35.49400 1.000 172.63000 C ? B 1 4 1
1033 ATOM 735 CD1 . TRP B 26 ? 87.91300 14.30200 35.25800 1.000 172.63000 C ? B 1 4 1
1034 ATOM 736 CD2 . TRP B 26 ? 86.47200 15.92200 34.70200 1.000 172.63000 C ? B 1 4 1
1035 ATOM 737 NE1 . TRP B 26 ? 88.54600 15.13500 34.37000 1.000 172.63000 N ? B 1 4 1
1036 ATOM 738 CE2 . TRP B 26 ? 87.68500 16.13800 34.01100 1.000 172.63000 C ? B 1 4 1
1037 ATOM 739 CE3 . TRP B 26 ? 85.41400 16.82000 34.50700 1.000 172.63000 C ? B 1 4 1
1038 ATOM 740 CZ2 . TRP B 26 ? 87.87100 17.21600 33.13900 1.000 172.63000 C ? B 1 4 1
1039 ATOM 741 CZ3 . TRP B 26 ? 85.59700 17.89300 33.63900 1.000 172.63000 C ? B 1 4 1
1040 ATOM 742 CH2 . TRP B 26 ? 86.81900 18.08000 32.96700 1.000 172.63000 C ? B 1 4 1
1041 ATOM 743 N . ARG B 27 ? 83.06300 11.97200 35.97900 1.000 123.46000 N ? B 1 5 1
1042 ATOM 744 CA . ARG B 27 ? 82.72800 10.64400 35.48200 1.000 123.46000 C ? B 1 5 1
1043 ATOM 745 C . ARG B 27 ? 81.26500 10.52000 35.09400 1.000 123.46000 C ? B 1 5 1
1044 ATOM 746 O . ARG B 27 ? 80.90200 9.65200 34.30100 1.000 123.46000 O ? B 1 5 1
1045 ATOM 747 CB . ARG B 27 ? 83.06500 9.58500 36.53200 1.000 181.55000 C ? B 1 5 1
1046 ATOM 748 N . ALA B 28 ? 80.42500 11.37900 35.66000 1.000 152.63000 N ? B 1 6 1
1047 ATOM 749 CA . ALA B 28 ? 79.00100 11.36100 35.35000 1.000 152.63000 C ? B 1 6 1
1048 ATOM 750 C . ALA B 28 ? 78.81400 11.92000 33.94400 1.000 152.63000 C ? B 1 6 1
1049 ATOM 751 O . ALA B 28 ? 77.76700 11.74200 33.32100 1.000 152.63000 O ? B 1 6 1
1050 ATOM 752 CB . ALA B 28 ? 78.23300 12.20400 36.36000 1.000 169.17000 C ? B 1 6 1
1051 ATOM 753 N . ALA B 29 ? 79.85000 12.59600 33.45700 1.000 93.54000 N ? B 1 7 1
1052 ATOM 754 CA . ALA B 29 ? 79.84500 13.19700 32.13200 1.000 93.54000 C ? B 1 7 1
1053 ATOM 755 C . ALA B 29 ? 80.40000 12.21600 31.10700 1.000 93.54000 C ? B 1 7 1
1054 ATOM 756 O . ALA B 29 ? 79.67100 11.73700 30.23900 1.000 93.54000 O ? B 1 7 1
1055 ATOM 757 CB . ALA B 29 ? 80.67600 14.47500 32.13800 1.000 107.23000 C ? B 1 7 1
1056 ATOM 758 N . GLY B 30 ? 81.69300 11.92200 31.21300 1.000 121.85000 N ? B 1 8 1
1057 ATOM 759 CA . GLY B 30 ? 82.31900 10.99600 30.28900 1.000 121.85000 C ? B 1 8 1
1058 ATOM 760 C . GLY B 30 ? 81.45200 9.78300 30.00500 1.000 121.85000 C ? B 1 8 1
1059 ATOM 761 O . GLY B 30 ? 81.61300 9.12900 28.97600 1.000 121.85000 O ? B 1 8 1
1060 ATOM 762 N . ALA B 31 ? 80.52400 9.48200 30.90900 1.000 132.44000 N ? B 1 9 1
1061 ATOM 763 CA . ALA B 31 ? 79.64500 8.33300 30.73300 1.000 132.44000 C ? B 1 9 1
1062 ATOM 764 C . ALA B 31 ? 78.32000 8.70100 30.08800 1.000 132.44000 C ? B 1 9 1
1063 ATOM 765 O . ALA B 31 ? 77.80900 7.96000 29.24800 1.000 132.44000 O ? B 1 9 1
1064 ATOM 766 CB . ALA B 31 ? 79.38700 7.66200 32.06600 1.000 151.29000 C ? B 1 9 1
1065 ATOM 767 N . ALA B 32 ? 77.76000 9.83600 30.48800 1.000 130.47000 N ? B 1 10 1
1066 ATOM 768 CA . ALA B 32 ? 76.48300 10.27800 29.94700 1.000 130.47000 C ? B 1 10 1
1067 ATOM 769 C . ALA B 32 ? 76.51400 10.31700 28.43800 1.000 130.47000 C ? B 1 10 1
1068 ATOM 770 O . ALA B 32 ? 75.57200 9.88800 27.78400 1.000 130.47000 O ? B 1 10 1
1069 ATOM 771 CB . ALA B 32 ? 76.13600 11.64300 30.47300 1.000 166.05000 C ? B 1 10 1
1070 ATOM 772 N . THR B 33 ? 77.59300 10.85100 27.88400 1.000 109.18000 N ? B 1 11 1
1071 ATOM 773 CA . THR B 33 ? 77.70300 10.92500 26.44100 1.000 109.18000 C ? B 1 11 1
1072 ATOM 774 C . THR B 33 ? 77.39800 9.55500 25.84800 1.000 109.18000 C ? B 1 11 1
1073 ATOM 775 O . THR B 33 ? 76.67000 9.45400 24.86300 1.000 109.18000 O ? B 1 11 1
1074 ATOM 776 CB . THR B 33 ? 79.09900 11.36400 26.00100 1.000 64.35000 C ? B 1 11 1
1075 ATOM 777 OG1 . THR B 33 ? 79.99300 10.24800 26.07200 1.000 64.35000 O ? B 1 11 1
1076 ATOM 778 CG2 . THR B 33 ? 79.60700 12.49500 26.88700 1.000 64.35000 C ? B 1 11 1
1077 ATOM 779 N . VAL B 34 ? 77.93600 8.49800 26.45100 1.000 92.26000 N ? B 1 12 1
1078 ATOM 780 CA . VAL B 34 ? 77.67500 7.15400 25.94900 1.000 92.26000 C ? B 1 12 1
1079 ATOM 781 C . VAL B 34 ? 76.17400 6.89600 25.98700 1.000 92.26000 C ? B 1 12 1
1080 ATOM 782 O . VAL B 34 ? 75.70200 5.86200 25.52600 1.000 92.26000 O ? B 1 12 1
1081 ATOM 783 CB . VAL B 34 ? 78.38500 6.06600 26.77900 1.000 173.88000 C ? B 1 12 1
1082 ATOM 784 CG1 . VAL B 34 ? 78.38800 4.75800 26.00500 1.000 173.88000 C ? B 1 12 1
1083 ATOM 785 CG2 . VAL B 34 ? 79.80800 6.48700 27.08900 1.000 173.88000 C ? B 1 12 1
1084 ATOM 786 N . LEU B 35 ? 75.43000 7.84400 26.55000 1.000 103.66000 N ? B 1 13 1
1085 ATOM 787 CA . LEU B 35 ? 73.97600 7.74700 26.63100 1.000 103.66000 C ? B 1 13 1
1086 ATOM 788 C . LEU B 35 ? 73.38000 8.47500 25.43300 1.000 103.66000 C ? B 1 13 1
1087 ATOM 789 O . LEU B 35 ? 72.50000 7.94800 24.75300 1.000 103.66000 O ? B 1 13 1
1088 ATOM 790 CB . LEU B 35 ? 73.46200 8.38400 27.92400 1.000 170.52000 C ? B 1 13 1
1089 ATOM 791 CG . LEU B 35 ? 74.00600 7.77000 29.21100 1.000 170.52000 C ? B 1 13 1
1090 ATOM 792 CD1 . LEU B 35 ? 73.75200 8.69600 30.39400 1.000 170.52000 C ? B 1 13 1
1091 ATOM 793 CD2 . LEU B 35 ? 73.33400 6.42800 29.42500 1.000 170.52000 C ? B 1 13 1
1092 ATOM 794 N . LEU B 36 ? 73.87000 9.68600 25.17700 1.000 103.32000 N ? B 1 14 1
1093 ATOM 795 CA . LEU B 36 ? 73.39000 10.49200 24.05700 1.000 103.32000 C ? B 1 14 1
1094 ATOM 796 C . LEU B 36 ? 73.57400 9.74400 22.75100 1.000 103.32000 C ? B 1 14 1
1095 ATOM 797 O . LEU B 36 ? 72.67500 9.71400 21.91300 1.000 103.32000 O ? B 1 14 1
1096 ATOM 798 CB . LEU B 36 ? 74.14600 11.81700 23.98400 1.000 93.19000 C ? B 1 14 1
1097 ATOM 799 CG . LEU B 36 ? 73.92800 12.60900 22.69600 1.000 93.19000 C ? B 1 14 1
1098 ATOM 800 CD1 . LEU B 36 ? 72.66600 13.45300 22.81500 1.000 93.19000 C ? B 1 14 1
1099 ATOM 801 CD2 . LEU B 36 ? 75.13600 13.48300 22.43300 1.000 93.19000 C ? B 1 14 1
1100 ATOM 802 N . VAL B 37 ? 74.74900 9.14800 22.58200 1.000 85.21000 N ? B 1 15 1
1101 ATOM 803 CA . VAL B 37 ? 75.05200 8.39600 21.37700 1.000 85.21000 C ? B 1 15 1
1102 ATOM 804 C . VAL B 37 ? 74.01300 7.31300 21.15800 1.000 85.21000 C ? B 1 15 1
1103 ATOM 805 O . VAL B 37 ? 73.68900 6.97700 20.02100 1.000 85.21000 O ? B 1 15 1
1104 ATOM 806 CB . VAL B 37 ? 76.44900 7.75500 21.44900 1.000 75.86000 C ? B 1 15 1
1105 ATOM 807 CG1 . VAL B 37 ? 76.36800 6.25700 21.18500 1.000 75.86000 C ? B 1 15 1
1106 ATOM 808 CG2 . VAL B 37 ? 77.36100 8.42000 20.43500 1.000 75.86000 C ? B 1 15 1
1107 ATOM 809 N . ILE B 38 ? 73.49800 6.75200 22.24300 1.000 100.51000 N ? B 1 16 1
1108 ATOM 810 CA . ILE B 38 ? 72.47700 5.72800 22.11200 1.000 100.51000 C ? B 1 16 1
1109 ATOM 811 C . ILE B 38 ? 71.24000 6.44000 21.57000 1.000 100.51000 C ? B 1 16 1
1110 ATOM 812 O . ILE B 38 ? 70.62800 5.98800 20.60200 1.000 100.51000 O ? B 1 16 1
1111 ATOM 813 CB . ILE B 38 ? 72.16100 5.06500 23.47500 1.000 109.28000 C ? B 1 16 1
1112 ATOM 814 CG1 . ILE B 38 ? 73.12100 3.89900 23.72100 1.000 109.28000 C ? B 1 16 1
1113 ATOM 815 CG2 . ILE B 38 ? 70.73000 4.54100 23.49100 1.000 109.28000 C ? B 1 16 1
1114 ATOM 816 CD1 . ILE B 38 ? 74.58000 4.22300 23.47100 1.000 109.28000 C ? B 1 16 1
1115 ATOM 817 N . VAL B 39 ? 70.89900 7.57000 22.19000 1.000 75.57000 N ? B 1 17 1
1116 ATOM 818 CA . VAL B 39 ? 69.74500 8.36900 21.78100 1.000 75.57000 C ? B 1 17 1
1117 ATOM 819 C . VAL B 39 ? 69.79900 8.61700 20.28500 1.000 75.57000 C ? B 1 17 1
1118 ATOM 820 O . VAL B 39 ? 68.80900 8.44600 19.57700 1.000 75.57000 O ? B 1 17 1
1119 ATOM 821 CB . VAL B 39 ? 69.72700 9.73600 22.48800 1.000 150.91000 C ? B 1 17 1
1120 ATOM 822 CG1 . VAL B 39 ? 68.60900 10.60100 21.92400 1.000 150.91000 C ? B 1 17 1
1121 ATOM 823 CG2 . VAL B 39 ? 69.54800 9.54100 23.97700 1.000 150.91000 C ? B 1 17 1
1122 ATOM 824 N . LEU B 40 ? 70.96400 9.04200 19.81500 1.000 64.79000 N ? B 1 18 1
1123 ATOM 825 CA . LEU B 40 ? 71.14700 9.29500 18.40400 1.000 64.79000 C ? B 1 18 1
1124 ATOM 826 C . LEU B 40 ? 70.68000 8.05800 17.66200 1.000 64.79000 C ? B 1 18 1
1125 ATOM 827 O . LEU B 40 ? 69.56400 8.02400 17.14300 1.000 64.79000 O ? B 1 18 1
1126 ATOM 828 CB . LEU B 40 ? 72.62000 9.55600 18.10000 1.000 30.63000 C ? B 1 18 1
1127 ATOM 829 CG . LEU B 40 ? 73.23300 10.82100 18.70500 1.000 30.63000 C ? B 1 18 1
1128 ATOM 830 CD1 . LEU B 40 ? 74.51200 11.16300 17.94800 1.000 30.63000 C ? B 1 18 1
1129 ATOM 831 CD2 . LEU B 40 ? 72.23800 11.97800 18.64600 1.000 30.63000 C ? B 1 18 1
1130 ATOM 832 N . LEU B 41 ? 71.53100 7.03600 17.63100 1.000 61.75000 N ? B 1 19 1
1131 ATOM 833 CA . LEU B 41 ? 71.21000 5.78900 16.94800 1.000 61.75000 C ? B 1 19 1
1132 ATOM 834 C . LEU B 41 ? 69.79200 5.33500 17.25300 1.000 61.75000 C ? B 1 19 1
1133 ATOM 835 O . LEU B 41 ? 69.14400 4.72500 16.40900 1.000 61.75000 O ? B 1 19 1
1134 ATOM 836 CB . LEU B 41 ? 72.19700 4.69600 17.34900 1.000 51.23000 C ? B 1 19 1
1135 ATOM 837 CG . LEU B 41 ? 73.68400 5.01500 17.15600 1.000 51.23000 C ? B 1 19 1
1136 ATOM 838 CD1 . LEU B 41 ? 74.42800 3.74700 16.78600 1.000 51.23000 C ? B 1 19 1
1137 ATOM 839 CD2 . LEU B 41 ? 73.87600 6.07200 16.07800 1.000 51.23000 C ? B 1 19 1
1138 ATOM 840 N . ALA B 42 ? 69.31100 5.64600 18.45300 1.000 99.86000 N ? B 1 20 1
1139 ATOM 841 CA . ALA B 42 ? 67.96100 5.27000 18.86200 1.000 99.86000 C ? B 1 20 1
1140 ATOM 842 C . ALA B 42 ? 66.91600 6.07600 18.10200 1.000 99.86000 C ? B 1 20 1
1141 ATOM 843 O . ALA B 42 ? 65.98600 5.51600 17.52500 1.000 99.86000 O ? B 1 20 1
1142 ATOM 844 CB . ALA B 42 ? 67.78900 5.48300 20.36000 1.000 195.79000 C ? B 1 20 1
1143 ATOM 845 N . GLY B 43 ? 67.07100 7.39600 18.11000 1.000 121.01000 N ? B 1 21 1
1144 ATOM 846 CA . GLY B 43 ? 66.13100 8.25300 17.41200 1.000 121.01000 C ? B 1 21 1
1145 ATOM 847 C . GLY B 43 ? 66.24600 8.07900 15.91200 1.000 121.01000 C ? B 1 21 1
1146 ATOM 848 O . GLY B 43 ? 65.25100 8.13400 15.19200 1.000 121.01000 O ? B 1 21 1
1147 ATOM 849 N . SER B 44 ? 67.47000 7.86400 15.44500 1.000 82.01000 N ? B 1 22 1
1148 ATOM 850 CA . SER B 44 ? 67.73200 7.67600 14.02700 1.000 82.01000 C ? B 1 22 1
1149 ATOM 851 C . SER B 44 ? 66.85300 6.57800 13.46000 1.000 82.01000 C ? B 1 22 1
1150 ATOM 852 O . SER B 44 ? 65.99100 6.82700 12.62100 1.000 82.01000 O ? B 1 22 1
1151 ATOM 853 CB . SER B 44 ? 69.19500 7.30000 13.80500 1.000 71.68000 C ? B 1 22 1
1152 ATOM 854 OG . SER B 44 ? 70.04900 8.38900 14.09900 1.000 71.68000 O ? B 1 22 1
1153 ATOM 855 N . TYR B 45 ? 67.07800 5.35900 13.92900 1.000 78.96000 N ? B 1 23 1
1154 ATOM 856 CA . TYR B 45 ? 66.32300 4.21300 13.45300 1.000 78.96000 C ? B 1 23 1
1155 ATOM 857 C . TYR B 45 ? 64.93700 4.10700 14.07300 1.000 78.96000 C ? B 1 23 1
1156 ATOM 858 O . TYR B 45 ? 64.43700 3.00800 14.30100 1.000 78.96000 O ? B 1 23 1
1157 ATOM 859 CB . TYR B 45 ? 67.10800 2.92800 13.71700 1.000 194.30000 C ? B 1 23 1
1158 ATOM 860 CG . TYR B 45 ? 68.45800 2.88100 13.03500 1.000 194.30000 C ? B 1 23 1
1159 ATOM 861 CD1 . TYR B 45 ? 69.34300 3.95800 13.11200 1.000 194.30000 C ? B 1 23 1
1160 ATOM 862 CD2 . TYR B 45 ? 68.85600 1.75200 12.32100 1.000 194.30000 C ? B 1 23 1
1161 ATOM 863 CE1 . TYR B 45 ? 70.59000 3.91100 12.49700 1.000 194.30000 C ? B 1 23 1
1162 ATOM 864 CE2 . TYR B 45 ? 70.10200 1.69400 11.70200 1.000 194.30000 C ? B 1 23 1
1163 ATOM 865 CZ . TYR B 45 ? 70.96300 2.77600 11.79400 1.000 194.30000 C ? B 1 23 1
1164 ATOM 866 OH . TYR B 45 ? 72.19800 2.71400 11.18900 1.000 194.30000 O ? B 1 23 1
1165 ATOM 867 N . LEU B 46 ? 64.32300 5.25100 14.35100 1.000 74.28000 N ? B 1 24 1
1166 ATOM 868 CA . LEU B 46 ? 62.98100 5.27900 14.92100 1.000 74.28000 C ? B 1 24 1
1167 ATOM 869 C . LEU B 46 ? 62.18000 6.38800 14.25600 1.000 74.28000 C ? B 1 24 1
1168 ATOM 870 O . LEU B 46 ? 60.98000 6.25500 14.03200 1.000 74.28000 O ? B 1 24 1
1169 ATOM 871 CB . LEU B 46 ? 63.02500 5.51500 16.43400 1.000 112.87000 C ? B 1 24 1
1170 ATOM 872 CG . LEU B 46 ? 61.78200 5.01800 17.18700 1.000 112.87000 C ? B 1 24 1
1171 ATOM 873 CD1 . LEU B 46 ? 62.20200 4.39700 18.50400 1.000 112.87000 C ? B 1 24 1
1172 ATOM 874 CD2 . LEU B 46 ? 60.81200 6.16600 17.42500 1.000 112.87000 C ? B 1 24 1
1173 ATOM 875 N . ALA B 47 ? 62.85100 7.49100 13.94900 1.000 115.92000 N ? B 1 25 1
1174 ATOM 876 CA . ALA B 47 ? 62.19200 8.60700 13.29000 1.000 115.92000 C ? B 1 25 1
1175 ATOM 877 C . ALA B 47 ? 61.90600 8.16700 11.86200 1.000 115.92000 C ? B 1 25 1
1176 ATOM 878 O . ALA B 47 ? 60.87300 8.50700 11.28700 1.000 115.92000 O ? B 1 25 1
1177 ATOM 879 CB . ALA B 47 ? 63.09700 9.83200 13.29900 1.000 146.37000 C ? B 1 25 1
1178 ATOM 880 N . VAL B 48 ? 62.83300 7.40100 11.29900 1.000 68.98000 N ? B 1 26 1
1179 ATOM 881 CA . VAL B 48 ? 62.68400 6.89900 9.94200 1.000 68.98000 C ? B 1 26 1
1180 ATOM 882 C . VAL B 48 ? 61.39600 6.10300 9.87100 1.000 68.98000 C ? B 1 26 1
1181 ATOM 883 O . VAL B 48 ? 60.48000 6.47100 9.14500 1.000 68.98000 O ? B 1 26 1
1182 ATOM 884 CB . VAL B 48 ? 63.86300 5.97800 9.53200 1.000 35.08000 C ? B 1 26 1
1183 ATOM 885 CG1 . VAL B 48 ? 63.47100 5.13700 8.32600 1.000 35.08000 C ? B 1 26 1
1184 ATOM 886 CG2 . VAL B 48 ? 65.10400 6.81500 9.21900 1.000 35.08000 C ? B 1 26 1
1185 ATOM 887 N . LEU B 49 ? 61.32200 5.02000 10.64000 1.000 84.09000 N ? B 1 27 1
1186 ATOM 888 CA . LEU B 49 ? 60.13400 4.17700 10.64600 1.000 84.09000 C ? B 1 27 1
1187 ATOM 889 C . LEU B 49 ? 58.88300 4.93900 11.08500 1.000 84.09000 C ? B 1 27 1
1188 ATOM 890 O . LEU B 49 ? 57.82300 4.34900 11.29600 1.000 84.09000 O ? B 1 27 1
1189 ATOM 891 CB . LEU B 49 ? 60.35100 2.96200 11.55000 1.000 177.37000 C ? B 1 27 1
1190 ATOM 892 CG . LEU B 49 ? 60.81300 3.21400 12.98500 1.000 177.37000 C ? B 1 27 1
1191 ATOM 893 CD1 . LEU B 49 ? 59.60200 3.29700 13.90200 1.000 177.37000 C ? B 1 27 1
1192 ATOM 894 CD2 . LEU B 49 ? 61.74100 2.09200 13.42600 1.000 177.37000 C ? B 1 27 1
1193 ATOM 895 N . ALA B 50 ? 59.01300 6.25300 11.22100 1.000 85.08000 N ? B 1 28 1
1194 ATOM 896 CA . ALA B 50 ? 57.89300 7.09900 11.60800 1.000 85.08000 C ? B 1 28 1
1195 ATOM 897 C . ALA B 50 ? 57.55700 8.01400 10.43600 1.000 85.08000 C ? B 1 28 1
1196 ATOM 898 O . ALA B 50 ? 56.43400 8.49700 10.31500 1.000 85.08000 O ? B 1 28 1
1197 ATOM 899 CB . ALA B 50 ? 58.25700 7.92600 12.83300 1.000 95.57000 C ? B 1 28 1
1198 ATOM 900 N . GLU B 51 ? 58.54500 8.23400 9.57100 1.000 135.88000 N ? B 1 29 1
1199 ATOM 901 CA . GLU B 51 ? 58.38900 9.09300 8.40200 1.000 135.88000 C ? B 1 29 1
1200 ATOM 902 C . GLU B 51 ? 58.46500 8.32600 7.08200 1.000 135.88000 C ? B 1 29 1
1201 ATOM 903 O . GLU B 51 ? 57.83400 8.71300 6.10000 1.000 135.88000 O ? B 1 29 1
1202 ATOM 904 CB . GLU B 51 ? 59.46900 10.17500 8.40300 1.000 58.94000 C ? B 1 29 1
1203 ATOM 905 CG . GLU B 51 ? 59.52800 10.99300 9.67300 1.000 58.94000 C ? B 1 29 1
1204 ATOM 906 CD . GLU B 51 ? 59.25200 12.46600 9.43400 1.000 58.94000 C ? B 1 29 1
1205 ATOM 907 OE1 . GLU B 51 ? 60.09000 13.14500 8.78600 1.000 58.94000 O ? B 1 29 1
1206 ATOM 908 OE2 . GLU B 51 ? 58.19400 12.94000 9.90000 1.000 58.94000 O ? B 1 29 1
1207 ATOM 909 N . ARG B 52 ? 59.24400 7.24700 7.07100 1.000 114.57000 N ? B 1 30 1
1208 ATOM 910 CA . ARG B 52 ? 59.44600 6.40700 5.88800 1.000 114.57000 C ? B 1 30 1
1209 ATOM 911 C . ARG B 52 ? 58.27900 6.35800 4.90400 1.000 114.57000 C ? B 1 30 1
1210 ATOM 912 O . ARG B 52 ? 58.48600 6.37600 3.69000 1.000 114.57000 O ? B 1 30 1
1211 ATOM 913 CB . ARG B 52 ? 59.80600 4.98000 6.31500 1.000 170.44000 C ? B 1 30 1
1212 ATOM 914 CG . ARG B 52 ? 60.03700 4.01900 5.15600 1.000 170.44000 C ? B 1 30 1
1213 ATOM 915 CD . ARG B 52 ? 61.44500 3.44600 5.17400 1.000 170.44000 C ? B 1 30 1
1214 ATOM 916 NE . ARG B 52 ? 62.11600 3.61500 3.88800 1.000 170.44000 N ? B 1 30 1
1215 ATOM 917 CZ . ARG B 52 ? 63.37700 3.26800 3.64700 1.000 170.44000 C ? B 1 30 1
1216 ATOM 918 NH1 . ARG B 52 ? 64.11600 2.72700 4.60900 1.000 170.44000 N ? B 1 30 1
1217 ATOM 919 NH2 . ARG B 52 ? 63.90100 3.46500 2.44200 1.000 170.44000 N ? B 1 30 1
1218 ATOM 920 N . GLY B 53 ? 57.05700 6.28600 5.42100 1.000 182.79000 N ? B 1 31 1
1219 ATOM 921 CA . GLY B 53 ? 55.89900 6.23300 4.54700 1.000 182.79000 C ? B 1 31 1
1220 ATOM 922 C . GLY B 53 ? 54.96600 7.41200 4.74100 1.000 182.79000 C ? B 1 31 1
1221 ATOM 923 O . GLY B 53 ? 53.95200 7.29400 5.43000 1.000 182.79000 O ? B 1 31 1
1222 ATOM 924 N . ALA B 54 ? 55.30300 8.54800 4.13400 1.000 100.03000 N ? B 1 32 1
1223 ATOM 925 CA . ALA B 54 ? 54.48400 9.75000 4.25500 1.000 100.03000 C ? B 1 32 1
1224 ATOM 926 C . ALA B 54 ? 55.07400 10.94000 3.49700 1.000 100.03000 C ? B 1 32 1
1225 ATOM 927 O . ALA B 54 ? 56.21800 10.89200 3.03400 1.000 100.03000 O ? B 1 32 1
1226 ATOM 928 CB . ALA B 54 ? 54.31100 10.11100 5.72800 1.000 60.31000 C ? B 1 32 1
1227 ATOM 929 N . PRO B 55 ? 54.28300 12.02300 3.35100 1.000 91.33000 N ? B 1 33 1
1228 ATOM 930 CA . PRO B 55 ? 54.65700 13.27100 2.66100 1.000 91.33000 C ? B 1 33 1
1229 ATOM 931 C . PRO B 55 ? 55.91300 13.95600 3.21900 1.000 91.33000 C ? B 1 33 1
1230 ATOM 932 O . PRO B 55 ? 56.24000 15.08200 2.83800 1.000 91.33000 O ? B 1 33 1
1231 ATOM 933 CB . PRO B 55 ? 53.42300 14.15700 2.83300 1.000 72.81000 C ? B 1 33 1
1232 ATOM 934 CG . PRO B 55 ? 52.29400 13.20200 3.08400 1.000 72.81000 C ? B 1 33 1
1233 ATOM 935 CD . PRO B 55 ? 52.89000 12.06600 3.84000 1.000 72.81000 C ? B 1 33 1
1234 ATOM 936 N . GLY B 56 ? 56.61800 13.26700 4.10800 1.000 41.72000 N ? B 1 34 1
1235 ATOM 937 CA . GLY B 56 ? 57.79400 13.84400 4.72600 1.000 41.72000 C ? B 1 34 1
1236 ATOM 938 C . GLY B 56 ? 59.10200 13.72600 3.99000 1.000 41.72000 C ? B 1 34 1
1237 ATOM 939 O . GLY B 56 ? 59.26000 12.89700 3.09500 1.000 41.72000 O ? B 1 34 1
1238 ATOM 940 N . ALA B 57 ? 60.04800 14.56300 4.40900 1.000 124.25000 N ? B 1 35 1
1239 ATOM 941 CA . ALA B 57 ? 61.38500 14.62600 3.83900 1.000 124.25000 C ? B 1 35 1
1240 ATOM 942 C . ALA B 57 ? 62.13500 13.30100 3.90900 1.000 124.25000 C ? B 1 35 1
1241 ATOM 943 O . ALA B 57 ? 61.57400 12.26800 4.28300 1.000 124.25000 O ? B 1 35 1
1242 ATOM 944 CB . ALA B 57 ? 62.19100 15.71800 4.53500 1.000 110.28000 C ? B 1 35 1
1243 ATOM 945 N . GLN B 58 ? 63.41500 13.35600 3.55500 1.000 131.49000 N ? B 1 36 1
1244 ATOM 946 CA . GLN B 58 ? 64.28600 12.18700 3.52500 1.000 131.49000 C ? B 1 36 1
1245 ATOM 947 C . GLN B 58 ? 64.41900 11.41700 4.83100 1.000 131.49000 C ? B 1 36 1
1246 ATOM 948 O . GLN B 58 ? 65.19500 10.46300 4.90300 1.000 131.49000 O ? B 1 36 1
1247 ATOM 949 CB . GLN B 58 ? 65.67900 12.59100 3.03300 1.000 140.05000 C ? B 1 36 1
1248 ATOM 950 CG . GLN B 58 ? 66.43200 11.48500 2.31300 1.000 140.05000 C ? B 1 36 1
1249 ATOM 951 CD . GLN B 58 ? 67.77700 11.94600 1.79100 1.000 140.05000 C ? B 1 36 1
1250 ATOM 952 OE1 . GLN B 58 ? 67.85800 12.61200 0.76000 1.000 140.05000 O ? B 1 36 1
1251 ATOM 953 NE2 . GLN B 58 ? 68.84300 11.59400 2.50300 1.000 140.05000 N ? B 1 36 1
1252 ATOM 954 N . LEU B 59 ? 63.68200 11.81800 5.86300 1.000 71.35000 N ? B 1 37 1
1253 ATOM 955 CA . LEU B 59 ? 63.74400 11.10200 7.13500 1.000 71.35000 C ? B 1 37 1
1254 ATOM 956 C . LEU B 59 ? 63.05300 9.77100 6.88000 1.000 71.35000 C ? B 1 37 1
1255 ATOM 957 O . LEU B 59 ? 62.28900 9.26400 7.69900 1.000 71.35000 O ? B 1 37 1
1256 ATOM 958 CB . LEU B 59 ? 63.02700 11.88800 8.23800 1.000 62.77000 C ? B 1 37 1
1257 ATOM 959 CG . LEU B 59 ? 63.84800 12.99200 8.92300 1.000 62.77000 C ? B 1 37 1
1258 ATOM 960 CD1 . LEU B 59 ? 63.06600 13.56400 10.09300 1.000 62.77000 C ? B 1 37 1
1259 ATOM 961 CD2 . LEU B 59 ? 65.18900 12.44000 9.39300 1.000 62.77000 C ? B 1 37 1
1260 ATOM 962 N . ILE B 60 ? 63.33900 9.22700 5.70500 1.000 90.58000 N ? B 1 38 1
1261 ATOM 963 CA . ILE B 60 ? 62.78300 7.97300 5.24400 1.000 90.58000 C ? B 1 38 1
1262 ATOM 964 C . ILE B 60 ? 63.91600 6.97600 5.01600 1.000 90.58000 C ? B 1 38 1
1263 ATOM 965 O . ILE B 60 ? 63.72000 5.91900 4.41900 1.000 90.58000 O ? B 1 38 1
1264 ATOM 966 CB . ILE B 60 ? 62.00900 8.18500 3.92000 1.000 102.69000 C ? B 1 38 1
1265 ATOM 967 CG1 . ILE B 60 ? 62.98700 8.47700 2.77800 1.000 102.69000 C ? B 1 38 1
1266 ATOM 968 CG2 . ILE B 60 ? 61.04700 9.36000 4.06000 1.000 102.69000 C ? B 1 38 1
1267 ATOM 969 N . THR B 61 ? 65.10600 7.32400 5.49200 1.000 83.01000 N ? B 1 39 1
1268 ATOM 970 CA . THR B 61 ? 66.27000 6.46000 5.34500 1.000 83.01000 C ? B 1 39 1
1269 ATOM 971 C . THR B 61 ? 67.07800 6.49500 6.62900 1.000 83.01000 C ? B 1 39 1
1270 ATOM 972 O . THR B 61 ? 67.39700 7.57000 7.14500 1.000 83.01000 O ? B 1 39 1
1271 ATOM 973 CB . THR B 61 ? 67.16000 6.92400 4.18500 1.000 95.47000 C ? B 1 39 1
1272 ATOM 974 OG1 . THR B 61 ? 66.33300 7.30100 3.08100 1.000 95.47000 O ? B 1 39 1
1273 ATOM 975 CG2 . THR B 61 ? 68.09000 5.81100 3.74400 1.000 95.47000 C ? B 1 39 1
1274 ATOM 976 N . TYR B 62 ? 67.39800 5.31700 7.14900 1.000 139.80000 N ? B 1 40 1
1275 ATOM 977 CA . TYR B 62 ? 68.16600 5.21800 8.38100 1.000 139.80000 C ? B 1 40 1
1276 ATOM 978 C . TYR B 62 ? 69.48500 5.97800 8.29400 1.000 139.80000 C ? B 1 40 1
1277 ATOM 979 O . TYR B 62 ? 69.81100 6.76100 9.18600 1.000 139.80000 O ? B 1 40 1
1278 ATOM 980 CB . TYR B 62 ? 68.42200 3.75000 8.71700 1.000 214.80000 C ? B 1 40 1
1279 ATOM 981 CG . TYR B 62 ? 67.17100 3.00900 9.12100 1.000 214.80000 C ? B 1 40 1
1280 ATOM 982 CD1 . TYR B 62 ? 66.45900 3.37800 10.26200 1.000 214.80000 C ? B 1 40 1
1281 ATOM 983 CD2 . TYR B 62 ? 66.69300 1.94200 8.36100 1.000 214.80000 C ? B 1 40 1
1282 ATOM 984 CE1 . TYR B 62 ? 65.30000 2.70300 10.63900 1.000 214.80000 C ? B 1 40 1
1283 ATOM 985 CE2 . TYR B 62 ? 65.53300 1.25800 8.72900 1.000 214.80000 C ? B 1 40 1
1284 ATOM 986 CZ . TYR B 62 ? 64.84300 1.64500 9.86900 1.000 214.80000 C ? B 1 40 1
1285 ATOM 987 OH . TYR B 62 ? 63.69800 0.97600 10.24200 1.000 214.80000 O ? B 1 40 1
1286 ATOM 988 N . PRO B 63 ? 70.26000 5.76400 7.21600 1.000 91.29000 N ? B 1 41 1
1287 ATOM 989 CA . PRO B 63 ? 71.54700 6.45900 7.05800 1.000 91.29000 C ? B 1 41 1
1288 ATOM 990 C . PRO B 63 ? 71.39700 7.97500 6.92000 1.000 91.29000 C ? B 1 41 1
1289 ATOM 991 O . PRO B 63 ? 72.39100 8.70600 6.85500 1.000 91.29000 O ? B 1 41 1
1290 ATOM 992 CB . PRO B 63 ? 72.15500 5.83600 5.79700 1.000 116.80000 C ? B 1 41 1
1291 ATOM 993 CG . PRO B 63 ? 71.33900 4.61000 5.51800 1.000 116.80000 C ? B 1 41 1
1292 ATOM 994 CD . PRO B 63 ? 69.98300 4.85700 6.08900 1.000 116.80000 C ? B 1 41 1
1293 ATOM 995 N . ARG B 64 ? 70.14700 8.43300 6.87300 1.000 63.17000 N ? B 1 42 1
1294 ATOM 996 CA . ARG B 64 ? 69.83700 9.85000 6.73500 1.000 63.17000 C ? B 1 42 1
1295 ATOM 997 C . ARG B 64 ? 69.37000 10.40600 8.06700 1.000 63.17000 C ? B 1 42 1
1296 ATOM 998 O . ARG B 64 ? 69.70600 11.52900 8.43000 1.000 63.17000 O ? B 1 42 1
1297 ATOM 999 CB . ARG B 64 ? 68.75100 10.05300 5.67600 1.000 80.88000 C ? B 1 42 1
1298 ATOM 1000 N . ALA B 65 ? 68.59000 9.61600 8.79400 1.000 90.91000 N ? B 1 43 1
1299 ATOM 1001 CA . ALA B 65 ? 68.09700 10.04500 10.09400 1.000 90.91000 C ? B 1 43 1
1300 ATOM 1002 C . ALA B 65 ? 69.28400 10.35000 11.00500 1.000 90.91000 C ? B 1 43 1
1301 ATOM 1003 O . ALA B 65 ? 69.23400 11.28500 11.80200 1.000 90.91000 O ? B 1 43 1
1302 ATOM 1004 CB . ALA B 65 ? 67.22100 8.96000 10.70800 1.000 33.08000 C ? B 1 43 1
1303 ATOM 1005 N . LEU B 66 ? 70.35000 9.56100 10.87600 1.000 96.65000 N ? B 1 44 1
1304 ATOM 1006 CA . LEU B 66 ? 71.56400 9.74100 11.67400 1.000 96.65000 C ? B 1 44 1
1305 ATOM 1007 C . LEU B 66 ? 72.01800 11.18900 11.64500 1.000 96.65000 C ? B 1 44 1
1306 ATOM 1008 O . LEU B 66 ? 71.94800 11.89900 12.64800 1.000 96.65000 O ? B 1 44 1
1307 ATOM 1009 CB . LEU B 66 ? 72.70200 8.88800 11.12200 1.000 90.10000 C ? B 1 44 1
1308 ATOM 1010 CG . LEU B 66 ? 72.76900 7.39200 11.41400 1.000 90.10000 C ? B 1 44 1
1309 ATOM 1011 CD1 . LEU B 66 ? 74.22200 6.94700 11.30700 1.000 90.10000 C ? B 1 44 1
1310 ATOM 1012 CD2 . LEU B 66 ? 72.21200 7.08800 12.78900 1.000 90.10000 C ? B 1 44 1
1311 ATOM 1013 N . TRP B 67 ? 72.50200 11.60600 10.48000 1.000 81.17000 N ? B 1 45 1
1312 ATOM 1014 CA . TRP B 67 ? 72.98400 12.96400 10.26800 1.000 81.17000 C ? B 1 45 1
1313 ATOM 1015 C . TRP B 67 ? 71.95000 13.96600 10.77000 1.000 81.17000 C ? B 1 45 1
1314 ATOM 1016 O . TRP B 67 ? 72.28300 15.11200 11.05000 1.000 81.17000 O ? B 1 45 1
1315 ATOM 1017 CB . TRP B 67 ? 73.28600 13.17900 8.77400 1.000 61.75000 C ? B 1 45 1
1316 ATOM 1018 CG . TRP B 67 ? 73.43300 14.61100 8.34600 1.000 61.75000 C ? B 1 45 1
1317 ATOM 1019 CD1 . TRP B 67 ? 72.56700 15.31700 7.57000 1.000 61.75000 C ? B 1 45 1
1318 ATOM 1020 CD2 . TRP B 67 ? 74.49900 15.51300 8.67800 1.000 61.75000 C ? B 1 45 1
1319 ATOM 1021 NE1 . TRP B 67 ? 73.02000 16.60500 7.39300 1.000 61.75000 N ? B 1 45 1
1320 ATOM 1022 CE2 . TRP B 67 ? 74.20300 16.75400 8.06300 1.000 61.75000 C ? B 1 45 1
1321 ATOM 1023 CE3 . TRP B 67 ? 75.67400 15.39700 9.43200 1.000 61.75000 C ? B 1 45 1
1322 ATOM 1024 CZ2 . TRP B 67 ? 75.03800 17.87100 8.18000 1.000 61.75000 C ? B 1 45 1
1323 ATOM 1025 CZ3 . TRP B 67 ? 76.50700 16.51500 9.54900 1.000 61.75000 C ? B 1 45 1
1324 ATOM 1026 CH2 . TRP B 67 ? 76.18000 17.73300 8.92500 1.000 61.75000 C ? B 1 45 1
1325 ATOM 1027 N . TRP B 68 ? 70.70000 13.52900 10.89500 1.000 58.82000 N ? B 1 46 1
1326 ATOM 1028 CA . TRP B 68 ? 69.64200 14.40600 11.39000 1.000 58.82000 C ? B 1 46 1
1327 ATOM 1029 C . TRP B 68 ? 69.66900 14.43200 12.90800 1.000 58.82000 C ? B 1 46 1
1328 ATOM 1030 O . TRP B 68 ? 69.50500 15.48400 13.52900 1.000 58.82000 O ? B 1 46 1
1329 ATOM 1031 CB . TRP B 68 ? 68.27100 13.92000 10.94900 1.000 32.28000 C ? B 1 46 1
1330 ATOM 1032 CG . TRP B 68 ? 67.18000 14.55900 11.73200 1.000 32.28000 C ? B 1 46 1
1331 ATOM 1033 CD1 . TRP B 68 ? 66.73400 15.84100 11.61800 1.000 32.28000 C ? B 1 46 1
1332 ATOM 1034 CD2 . TRP B 68 ? 66.38900 13.94800 12.75400 1.000 32.28000 C ? B 1 46 1
1333 ATOM 1035 NE1 . TRP B 68 ? 65.70900 16.07200 12.50400 1.000 32.28000 N ? B 1 46 1
1334 ATOM 1036 CE2 . TRP B 68 ? 65.47500 14.92500 13.21400 1.000 32.28000 C ? B 1 46 1
1335 ATOM 1037 CE3 . TRP B 68 ? 66.35900 12.67000 13.32500 1.000 32.28000 C ? B 1 46 1
1336 ATOM 1038 CZ2 . TRP B 68 ? 64.54000 14.66400 14.22000 1.000 32.28000 C ? B 1 46 1
1337 ATOM 1039 CZ3 . TRP B 68 ? 65.43000 12.40800 14.32400 1.000 32.28000 C ? B 1 46 1
1338 ATOM 1040 CH2 . TRP B 68 ? 64.53100 13.40300 14.76200 1.000 32.28000 C ? B 1 46 1
1339 ATOM 1041 N . SER B 69 ? 69.85200 13.25500 13.49800 1.000 56.42000 N ? B 1 47 1
1340 ATOM 1042 CA . SER B 69 ? 69.92400 13.12700 14.94400 1.000 56.42000 C ? B 1 47 1
1341 ATOM 1043 C . SER B 69 ? 71.04800 14.03000 15.41900 1.000 56.42000 C ? B 1 47 1
1342 ATOM 1044 O . SER B 69 ? 70.88700 14.80500 16.35700 1.000 56.42000 O ? B 1 47 1
1343 ATOM 1045 CB . SER B 69 ? 70.22500 11.67700 15.33200 1.000 68.84000 C ? B 1 47 1
1344 ATOM 1046 OG . SER B 69 ? 69.06100 10.87200 15.24700 1.000 68.84000 O ? B 1 47 1
1345 ATOM 1047 N . VAL B 70 ? 72.18600 13.93100 14.74500 1.000 33.40000 N ? B 1 48 1
1346 ATOM 1048 CA . VAL B 70 ? 73.35100 14.72900 15.08500 1.000 33.40000 C ? B 1 48 1
1347 ATOM 1049 C . VAL B 70 ? 73.08700 16.23300 15.01600 1.000 33.40000 C ? B 1 48 1
1348 ATOM 1050 O . VAL B 70 ? 73.31200 16.94500 15.99600 1.000 33.40000 O ? B 1 48 1
1349 ATOM 1051 CB . VAL B 70 ? 74.53800 14.39000 14.16100 1.000 28.97000 C ? B 1 48 1
1350 ATOM 1052 CG1 . VAL B 70 ? 75.73200 15.28200 14.49400 1.000 28.97000 C ? B 1 48 1
1351 ATOM 1053 CG2 . VAL B 70 ? 74.89500 12.91300 14.30200 1.000 28.97000 C ? B 1 48 1
1352 ATOM 1054 N . GLU B 71 ? 72.62800 16.71700 13.86400 1.000 75.47000 N ? B 1 49 1
1353 ATOM 1055 CA . GLU B 71 ? 72.34600 18.14400 13.69500 1.000 75.47000 C ? B 1 49 1
1354 ATOM 1056 C . GLU B 71 ? 71.34700 18.57400 14.75400 1.000 75.47000 C ? B 1 49 1
1355 ATOM 1057 O . GLU B 71 ? 71.53200 19.59100 15.41900 1.000 75.47000 O ? B 1 49 1
1356 ATOM 1058 CB . GLU B 71 ? 71.77900 18.43600 12.29500 1.000 59.15000 C ? B 1 49 1
1357 ATOM 1059 N . THR B 72 ? 70.29500 17.78200 14.91500 1.000 55.69000 N ? B 1 50 1
1358 ATOM 1060 CA . THR B 72 ? 69.26100 18.07400 15.90000 1.000 55.69000 C ? B 1 50 1
1359 ATOM 1061 C . THR B 72 ? 69.84600 18.11800 17.31400 1.000 55.69000 C ? B 1 50 1
1360 ATOM 1062 O . THR B 72 ? 69.64800 19.08800 18.05500 1.000 55.69000 O ? B 1 50 1
1361 ATOM 1063 CB . THR B 72 ? 68.14500 17.00300 15.87300 1.000 90.47000 C ? B 1 50 1
1362 ATOM 1064 OG1 . THR B 72 ? 67.55500 16.94800 14.56600 1.000 90.47000 O ? B 1 50 1
1363 ATOM 1065 CG2 . THR B 72 ? 67.07300 17.33100 16.90500 1.000 90.47000 C ? B 1 50 1
1364 ATOM 1066 N . ALA B 73 ? 70.56100 17.05000 17.66900 1.000 51.66000 N ? B 1 51 1
1365 ATOM 1067 CA . ALA B 73 ? 71.18600 16.90800 18.97700 1.000 51.66000 C ? B 1 51 1
1366 ATOM 1068 C . ALA B 73 ? 72.14400 18.04800 19.27200 1.000 51.66000 C ? B 1 51 1
1367 ATOM 1069 O . ALA B 73 ? 72.22800 18.51900 20.40100 1.000 51.66000 O ? B 1 51 1
1368 ATOM 1070 CB . ALA B 73 ? 71.91800 15.58100 19.05700 1.000 58.83000 C ? B 1 51 1
1369 ATOM 1071 N . THR B 74 ? 72.88200 18.48000 18.26200 1.000 23.11000 N ? B 1 52 1
1370 ATOM 1072 CA . THR B 74 ? 73.81200 19.58200 18.44900 1.000 23.11000 C ? B 1 52 1
1371 ATOM 1073 C . THR B 74 ? 72.98700 20.84700 18.42600 1.000 23.11000 C ? B 1 52 1
1372 ATOM 1074 O . THR B 74 ? 73.45300 21.91800 18.82300 1.000 23.11000 O ? B 1 52 1
1373 ATOM 1075 CB . THR B 74 ? 74.80200 19.68400 17.29800 1.000 49.69000 C ? B 1 52 1
1374 ATOM 1076 OG1 . THR B 74 ? 75.31600 18.38700 16.99200 1.000 49.69000 O ? B 1 52 1
1375 ATOM 1077 CG2 . THR B 74 ? 75.93600 20.61600 17.66300 1.000 49.69000 C ? B 1 52 1
1376 ATOM 1078 N . THR B 75 ? 71.74600 20.69100 17.97200 1.000 73.54000 N ? B 1 53 1
1377 ATOM 1079 CA . THR B 75 ? 70.79200 21.78300 17.80400 1.000 73.54000 C ? B 1 53 1
1378 ATOM 1080 C . THR B 75 ? 71.43500 22.87100 16.95800 1.000 73.54000 C ? B 1 53 1
1379 ATOM 1081 O . THR B 75 ? 71.85500 23.91600 17.44000 1.000 73.54000 O ? B 1 53 1
1380 ATOM 1082 CB . THR B 75 ? 70.29100 22.37800 19.14400 1.000 51.43000 C ? B 1 53 1
1381 ATOM 1083 OG1 . THR B 75 ? 70.41400 23.80500 19.11300 1.000 51.43000 O ? B 1 53 1
1382 ATOM 1084 CG2 . THR B 75 ? 71.05800 21.82000 20.31400 1.000 51.43000 C ? B 1 53 1
1383 ATOM 1085 N . VAL B 76 ? 71.52600 22.57600 15.67100 1.000 146.59000 N ? B 1 54 1
1384 ATOM 1086 CA . VAL B 76 ? 72.09900 23.48000 14.70000 1.000 146.59000 C ? B 1 54 1
1385 ATOM 1087 C . VAL B 76 ? 71.00200 23.69900 13.66100 1.000 146.59000 C ? B 1 54 1
1386 ATOM 1088 O . VAL B 76 ? 70.95000 24.73000 12.99200 1.000 146.59000 O ? B 1 54 1
1387 ATOM 1089 CB . VAL B 76 ? 73.33700 22.84300 14.05600 1.000 55.21000 C ? B 1 54 1
1388 ATOM 1090 CG1 . VAL B 76 ? 74.12100 23.87900 13.30300 1.000 55.21000 C ? B 1 54 1
1389 ATOM 1091 CG2 . VAL B 76 ? 74.20800 22.20800 15.13000 1.000 55.21000 C ? B 1 54 1
1390 ATOM 1092 N . GLY B 77 ? 70.11700 22.71000 13.56000 1.000 130.62000 N ? B 1 55 1
1391 ATOM 1093 CA . GLY B 77 ? 68.99800 22.76300 12.63500 1.000 130.62000 C ? B 1 55 1
1392 ATOM 1094 C . GLY B 77 ? 69.34500 23.31300 11.27300 1.000 130.62000 C ? B 1 55 1
1393 ATOM 1095 O . GLY B 77 ? 69.03700 24.45900 10.96700 1.000 130.62000 O ? B 1 55 1
1394 ATOM 1096 N . TYR B 78 ? 69.98300 22.49200 10.44900 1.000 53.28000 N ? B 1 56 1
1395 ATOM 1097 CA . TYR B 78 ? 70.36700 22.93000 9.11600 1.000 53.28000 C ? B 1 56 1
1396 ATOM 1098 C . TYR B 78 ? 69.13100 23.25100 8.32400 1.000 53.28000 C ? B 1 56 1
1397 ATOM 1099 O . TYR B 78 ? 69.12200 24.20600 7.56100 1.000 53.28000 O ? B 1 56 1
1398 ATOM 1100 CB . TYR B 78 ? 71.17600 21.84600 8.40000 1.000 36.75000 C ? B 1 56 1
1399 ATOM 1101 CG . TYR B 78 ? 72.66200 22.02900 8.56600 1.000 36.75000 C ? B 1 56 1
1400 ATOM 1102 CD1 . TYR B 78 ? 73.25000 23.28900 8.39300 1.000 36.75000 C ? B 1 56 1
1401 ATOM 1103 CD2 . TYR B 78 ? 73.47300 20.96500 8.95900 1.000 36.75000 C ? B 1 56 1
1402 ATOM 1104 CE1 . TYR B 78 ? 74.61700 23.48900 8.61600 1.000 36.75000 C ? B 1 56 1
1403 ATOM 1105 CE2 . TYR B 78 ? 74.84500 21.14800 9.18700 1.000 36.75000 C ? B 1 56 1
1404 ATOM 1106 CZ . TYR B 78 ? 75.41400 22.41300 9.01600 1.000 36.75000 C ? B 1 56 1
1405 ATOM 1107 OH . TYR B 78 ? 76.76800 22.59700 9.24700 1.000 36.75000 O ? B 1 56 1
1406 ATOM 1108 N . GLY B 79 ? 68.08500 22.45600 8.53200 1.000 41.45000 N ? B 1 57 1
1407 ATOM 1109 CA . GLY B 79 ? 66.84300 22.65300 7.81000 1.000 41.45000 C ? B 1 57 1
1408 ATOM 1110 C . GLY B 79 ? 66.78900 21.68500 6.63900 1.000 41.45000 C ? B 1 57 1
1409 ATOM 1111 O . GLY B 79 ? 65.72700 21.40500 6.07800 1.000 41.45000 O ? B 1 57 1
1410 ATOM 1112 N . ASP B 80 ? 67.96100 21.17600 6.27700 1.000 42.91000 N ? B 1 58 1
1411 ATOM 1113 CA . ASP B 80 ? 68.10600 20.21700 5.19100 1.000 42.91000 C ? B 1 58 1
1412 ATOM 1114 C . ASP B 80 ? 67.22100 18.99700 5.45100 1.000 42.91000 C ? B 1 58 1
1413 ATOM 1115 O . ASP B 80 ? 66.84800 18.28700 4.52300 1.000 42.91000 O ? B 1 58 1
1414 ATOM 1116 CB . ASP B 80 ? 69.56600 19.77500 5.09400 1.000 58.15000 C ? B 1 58 1
1415 ATOM 1117 CG . ASP B 80 ? 69.91300 18.68000 6.09400 1.000 58.15000 C ? B 1 58 1
1416 ATOM 1118 OD1 . ASP B 80 ? 70.00400 18.96200 7.32200 1.000 58.15000 O ? B 1 58 1
1417 ATOM 1119 OD2 . ASP B 80 ? 70.09100 17.53000 5.63700 1.000 58.15000 O ? B 1 58 1
1418 ATOM 1120 N . LEU B 81 ? 66.90000 18.75800 6.72100 1.000 60.81000 N ? B 1 59 1
1419 ATOM 1121 CA . LEU B 81 ? 66.06400 17.62700 7.11500 1.000 60.81000 C ? B 1 59 1
1420 ATOM 1122 C . LEU B 81 ? 65.32400 17.89100 8.42700 1.000 60.81000 C ? B 1 59 1
1421 ATOM 1123 O . LEU B 81 ? 65.84300 18.57100 9.31600 1.000 60.81000 O ? B 1 59 1
1422 ATOM 1124 CB . LEU B 81 ? 66.92000 16.36600 7.27700 1.000 54.62000 C ? B 1 59 1
1423 ATOM 1125 CG . LEU B 81 ? 67.68500 15.81800 6.07200 1.000 54.62000 C ? B 1 59 1
1424 ATOM 1126 CD1 . LEU B 81 ? 68.43800 14.57100 6.47800 1.000 54.62000 C ? B 1 59 1
1425 ATOM 1127 CD2 . LEU B 81 ? 66.72700 15.49000 4.95700 1.000 54.62000 C ? B 1 59 1
1426 ATOM 1128 N . TYR B 82 ? 64.11100 17.34400 8.52800 1.000 36.04000 N ? B 1 60 1
1427 ATOM 1129 CA . TYR B 82 ? 63.26300 17.46400 9.71700 1.000 36.04000 C ? B 1 60 1
1428 ATOM 1130 C . TYR B 82 ? 62.00400 16.58700 9.65700 1.000 36.04000 C ? B 1 60 1
1429 ATOM 1131 O . TYR B 82 ? 61.50900 16.24800 8.58300 1.000 36.04000 O ? B 1 60 1
1430 ATOM 1132 CB . TYR B 82 ? 62.85600 18.91700 9.94900 1.000 101.73000 C ? B 1 60 1
1431 ATOM 1133 CG . TYR B 82 ? 62.17800 19.57300 8.78000 1.000 101.73000 C ? B 1 60 1
1432 ATOM 1134 CD1 . TYR B 82 ? 62.90600 19.95500 7.65600 1.000 101.73000 C ? B 1 60 1
1433 ATOM 1135 CD2 . TYR B 82 ? 60.82000 19.86600 8.81800 1.000 101.73000 C ? B 1 60 1
1434 ATOM 1136 CE1 . TYR B 82 ? 62.30200 20.62000 6.60000 1.000 101.73000 C ? B 1 60 1
1435 ATOM 1137 CE2 . TYR B 82 ? 60.20500 20.53000 7.76900 1.000 101.73000 C ? B 1 60 1
1436 ATOM 1138 CZ . TYR B 82 ? 60.95300 20.90700 6.66300 1.000 101.73000 C ? B 1 60 1
1437 ATOM 1139 OH . TYR B 82 ? 60.35700 21.59200 5.62900 1.000 101.73000 O ? B 1 60 1
1438 ATOM 1140 N . PRO B 83 ? 61.47400 16.19700 10.82400 1.000 49.05000 N ? B 1 61 1
1439 ATOM 1141 CA . PRO B 83 ? 60.27700 15.36000 10.81800 1.000 49.05000 C ? B 1 61 1
1440 ATOM 1142 C . PRO B 83 ? 58.99200 16.13300 10.53500 1.000 49.05000 C ? B 1 61 1
1441 ATOM 1143 O . PRO B 83 ? 58.89000 17.33100 10.80400 1.000 49.05000 O ? B 1 61 1
1442 ATOM 1144 CB . PRO B 83 ? 60.27600 14.73600 12.20600 1.000 65.61000 C ? B 1 61 1
1443 ATOM 1145 CG . PRO B 83 ? 60.93300 15.75200 13.05700 1.000 65.61000 C ? B 1 61 1
1444 ATOM 1146 CD . PRO B 83 ? 61.93600 16.48100 12.19300 1.000 65.61000 C ? B 1 61 1
1445 ATOM 1147 N . VAL B 84 ? 58.01700 15.42300 9.97700 1.000 69.60000 N ? B 1 62 1
1446 ATOM 1148 CA . VAL B 84 ? 56.71600 15.98900 9.65100 1.000 69.60000 C ? B 1 62 1
1447 ATOM 1149 C . VAL B 84 ? 55.66400 15.08900 10.26600 1.000 69.60000 C ? B 1 62 1
1448 ATOM 1150 O . VAL B 84 ? 54.49800 15.45500 10.37000 1.000 69.60000 O ? B 1 62 1
1449 ATOM 1151 CB . VAL B 84 ? 56.47700 16.04000 8.13900 1.000 94.21000 C ? B 1 62 1
1450 ATOM 1152 CG1 . VAL B 84 ? 55.52500 17.17800 7.81300 1.000 94.21000 C ? B 1 62 1
1451 ATOM 1153 CG2 . VAL B 84 ? 57.79700 16.21200 7.40500 1.000 94.21000 C ? B 1 62 1
1452 ATOM 1154 N . THR B 85 ? 56.09400 13.89700 10.65800 1.000 106.20000 N ? B 1 63 1
1453 ATOM 1155 CA . THR B 85 ? 55.21800 12.93200 11.29600 1.000 106.20000 C ? B 1 63 1
1454 ATOM 1156 C . THR B 85 ? 55.05700 13.39900 12.73300 1.000 106.20000 C ? B 1 63 1
1455 ATOM 1157 O . THR B 85 ? 56.04300 13.76200 13.37500 1.000 106.20000 O ? B 1 63 1
1456 ATOM 1158 CB . THR B 85 ? 55.85400 11.53800 11.33300 1.000 70.98000 C ? B 1 63 1
1457 ATOM 1159 OG1 . THR B 85 ? 56.59300 11.31000 10.12800 1.000 70.98000 O ? B 1 63 1
1458 ATOM 1160 CG2 . THR B 85 ? 54.77800 10.47400 11.50300 1.000 70.98000 C ? B 1 63 1
1459 ATOM 1161 N . LEU B 86 ? 53.83100 13.39600 13.24600 1.000 144.22000 N ? B 1 64 1
1460 ATOM 1162 CA . LEU B 86 ? 53.61200 13.82700 14.62300 1.000 144.22000 C ? B 1 64 1
1461 ATOM 1163 C . LEU B 86 ? 54.63000 13.13400 15.52600 1.000 144.22000 C ? B 1 64 1
1462 ATOM 1164 O . LEU B 86 ? 55.30400 13.77900 16.33000 1.000 144.22000 O ? B 1 64 1
1463 ATOM 1165 CB . LEU B 86 ? 52.19300 13.48100 15.07800 1.000 194.89000 C ? B 1 64 1
1464 ATOM 1166 CG . LEU B 86 ? 51.73600 14.20700 16.34800 1.000 194.89000 C ? B 1 64 1
1465 ATOM 1167 CD1 . LEU B 86 ? 51.63000 15.70100 16.07400 1.000 194.89000 C ? B 1 64 1
1466 ATOM 1168 CD2 . LEU B 86 ? 50.39800 13.64500 16.81200 1.000 194.89000 C ? B 1 64 1
1467 ATOM 1169 N . TRP B 87 ? 54.74000 11.81800 15.37100 1.000 86.76000 N ? B 1 65 1
1468 ATOM 1170 CA . TRP B 87 ? 55.67600 11.02200 16.14800 1.000 86.76000 C ? B 1 65 1
1469 ATOM 1171 C . TRP B 87 ? 57.10100 11.44500 15.82000 1.000 86.76000 C ? B 1 65 1
1470 ATOM 1172 O . TRP B 87 ? 57.88800 11.76800 16.70800 1.000 86.76000 O ? B 1 65 1
1471 ATOM 1173 CB . TRP B 87 ? 55.48500 9.53600 15.83300 1.000 178.09000 C ? B 1 65 1
1472 ATOM 1174 CG . TRP B 87 ? 54.58900 8.81700 16.80100 1.000 178.09000 C ? B 1 65 1
1473 ATOM 1175 CD1 . TRP B 87 ? 54.65900 7.50000 17.15600 1.000 178.09000 C ? B 1 65 1
1474 ATOM 1176 CD2 . TRP B 87 ? 53.49600 9.37600 17.54500 1.000 178.09000 C ? B 1 65 1
1475 ATOM 1177 NE1 . TRP B 87 ? 53.68100 7.20500 18.07400 1.000 178.09000 N ? B 1 65 1
1476 ATOM 1178 CE2 . TRP B 87 ? 52.95300 8.33700 18.33000 1.000 178.09000 C ? B 1 65 1
1477 ATOM 1179 CE3 . TRP B 87 ? 52.92300 10.65300 17.62400 1.000 178.09000 C ? B 1 65 1
1478 ATOM 1180 CZ2 . TRP B 87 ? 51.86400 8.53700 19.18600 1.000 178.09000 C ? B 1 65 1
1479 ATOM 1181 CZ3 . TRP B 87 ? 51.83900 10.85100 18.47600 1.000 178.09000 C ? B 1 65 1
1480 ATOM 1182 CH2 . TRP B 87 ? 51.32300 9.79700 19.24400 1.000 178.09000 C ? B 1 65 1
1481 ATOM 1183 N . GLY B 88 ? 57.42800 11.44100 14.53600 1.000 49.94000 N ? B 1 66 1
1482 ATOM 1184 CA . GLY B 88 ? 58.75900 11.83600 14.12500 1.000 49.94000 C ? B 1 66 1
1483 ATOM 1185 C . GLY B 88 ? 59.17300 13.12100 14.80800 1.000 49.94000 C ? B 1 66 1
1484 ATOM 1186 O . GLY B 88 ? 60.35800 13.32900 15.06400 1.000 49.94000 O ? B 1 66 1
1485 ATOM 1187 N . ARG B 89 ? 58.19500 13.98000 15.10600 1.000 45.45000 N ? B 1 67 1
1486 ATOM 1188 CA . ARG B 89 ? 58.46100 15.25600 15.77200 1.000 45.45000 C ? B 1 67 1
1487 ATOM 1189 C . ARG B 89 ? 58.79400 15.00700 17.23600 1.000 45.45000 C ? B 1 67 1
1488 ATOM 1190 O . ARG B 89 ? 59.59000 15.72500 17.83900 1.000 45.45000 O ? B 1 67 1
1489 ATOM 1191 CB . ARG B 89 ? 57.25000 16.18300 15.66200 1.000 92.12000 C ? B 1 67 1
1490 ATOM 1192 CG . ARG B 89 ? 56.82100 16.45100 14.23000 1.000 92.12000 C ? B 1 67 1
1491 ATOM 1193 CD . ARG B 89 ? 56.53200 17.92100 13.98200 1.000 92.12000 C ? B 1 67 1
1492 ATOM 1194 NE . ARG B 89 ? 56.94300 18.33700 12.64200 1.000 92.12000 N ? B 1 67 1
1493 ATOM 1195 CZ . ARG B 89 ? 56.22700 19.12500 11.84400 1.000 92.12000 C ? B 1 67 1
1494 ATOM 1196 NH1 . ARG B 89 ? 55.05000 19.59200 12.24400 1.000 92.12000 N ? B 1 67 1
1495 ATOM 1197 NH2 . ARG B 89 ? 56.68700 19.44700 10.64100 1.000 92.12000 N ? B 1 67 1
1496 ATOM 1198 N . CYS B 90 ? 58.18000 13.98100 17.80700 1.000 79.55000 N ? B 1 68 1
1497 ATOM 1199 CA . CYS B 90 ? 58.44500 13.63700 19.19100 1.000 79.55000 C ? B 1 68 1
1498 ATOM 1200 C . CYS B 90 ? 59.90100 13.22900 19.25400 1.000 79.55000 C ? B 1 68 1
1499 ATOM 1201 O . CYS B 90 ? 60.69500 13.85200 19.95500 1.000 79.55000 O ? B 1 68 1
1500 ATOM 1202 CB . CYS B 90 ? 57.55800 12.47600 19.63900 1.000 115.53000 C ? B 1 68 1
1501 ATOM 1203 SG . CYS B 90 ? 56.03400 12.99800 20.46000 1.000 115.53000 S ? B 1 68 1
1502 ATOM 1204 N . VAL B 91 ? 60.24400 12.19000 18.50100 1.000 33.46000 N ? B 1 69 1
1503 ATOM 1205 CA . VAL B 91 ? 61.61400 11.69700 18.45700 1.000 33.46000 C ? B 1 69 1
1504 ATOM 1206 C . VAL B 91 ? 62.58400 12.86800 18.33900 1.000 33.46000 C ? B 1 69 1
1505 ATOM 1207 O . VAL B 91 ? 63.69400 12.83300 18.88700 1.000 33.46000 O ? B 1 69 1
1506 ATOM 1208 CB . VAL B 91 ? 61.82100 10.73300 17.27000 1.000 14.94000 C ? B 1 69 1
1507 ATOM 1209 CG1 . VAL B 91 ? 63.25700 10.21700 17.22900 1.000 14.94000 C ? B 1 69 1
1508 ATOM 1210 CG2 . VAL B 91 ? 60.85400 9.57000 17.39700 1.000 14.94000 C ? B 1 69 1
1509 ATOM 1211 N . ALA B 92 ? 62.16400 13.91200 17.63400 1.000 36.70000 N ? B 1 70 1
1510 ATOM 1212 CA . ALA B 92 ? 63.00900 15.08800 17.48300 1.000 36.70000 C ? B 1 70 1
1511 ATOM 1213 C . ALA B 92 ? 63.23200 15.71600 18.86700 1.000 36.70000 C ? B 1 70 1
1512 ATOM 1214 O . ALA B 92 ? 64.37000 15.85900 19.33300 1.000 36.70000 O ? B 1 70 1
1513 ATOM 1215 CB . ALA B 92 ? 62.34700 16.08800 16.54800 1.000 77.48000 C ? B 1 70 1
1514 ATOM 1216 N . VAL B 93 ? 62.13400 16.08100 19.52400 1.000 83.08000 N ? B 1 71 1
1515 ATOM 1217 CA . VAL B 93 ? 62.20600 16.68800 20.84500 1.000 83.08000 C ? B 1 71 1
1516 ATOM 1218 C . VAL B 93 ? 63.19200 15.91500 21.71000 1.000 83.08000 C ? B 1 71 1
1517 ATOM 1219 O . VAL B 93 ? 64.14400 16.47800 22.24200 1.000 83.08000 O ? B 1 71 1
1518 ATOM 1220 CB . VAL B 93 ? 60.82600 16.69400 21.52900 1.000 42.20000 C ? B 1 71 1
1519 ATOM 1221 CG1 . VAL B 93 ? 60.98200 16.50800 23.02600 1.000 42.20000 C ? B 1 71 1
1520 ATOM 1222 CG2 . VAL B 93 ? 60.11200 17.99900 21.23900 1.000 42.20000 C ? B 1 71 1
1521 ATOM 1223 N . VAL B 94 ? 62.95900 14.61700 21.84200 1.000 34.68000 N ? B 1 72 1
1522 ATOM 1224 CA . VAL B 94 ? 63.83300 13.77700 22.63900 1.000 34.68000 C ? B 1 72 1
1523 ATOM 1225 C . VAL B 94 ? 65.28600 13.96100 22.23500 1.000 34.68000 C ? B 1 72 1
1524 ATOM 1226 O . VAL B 94 ? 66.10300 14.43800 23.02800 1.000 34.68000 O ? B 1 72 1
1525 ATOM 1227 CB . VAL B 94 ? 63.47500 12.29400 22.47800 1.000 45.50000 C ? B 1 72 1
1526 ATOM 1228 CG1 . VAL B 94 ? 64.68400 11.41600 22.81500 1.000 45.50000 C ? B 1 72 1
1527 ATOM 1229 CG2 . VAL B 94 ? 62.28700 11.95800 23.36700 1.000 45.50000 C ? B 1 72 1
1528 ATOM 1230 N . VAL B 95 ? 65.60900 13.58300 21.00100 1.000 37.44000 N ? B 1 73 1
1529 ATOM 1231 CA . VAL B 95 ? 66.97900 13.70100 20.52200 1.000 37.44000 C ? B 1 73 1
1530 ATOM 1232 C . VAL B 95 ? 67.51100 15.11800 20.72500 1.000 37.44000 C ? B 1 73 1
1531 ATOM 1233 O . VAL B 95 ? 68.71500 15.35800 20.63700 1.000 37.44000 O ? B 1 73 1
1532 ATOM 1234 CB . VAL B 95 ? 67.08600 13.31900 19.03800 1.000 65.46000 C ? B 1 73 1
1533 ATOM 1235 CG1 . VAL B 95 ? 66.26400 14.26700 18.21100 1.000 65.46000 C ? B 1 73 1
1534 ATOM 1236 CG2 . VAL B 95 ? 68.53800 13.34700 18.59200 1.000 65.46000 C ? B 1 73 1
1535 ATOM 1237 N . MET B 96 ? 66.61500 16.05700 21.00100 1.000 69.60000 N ? B 1 74 1
1536 ATOM 1238 CA . MET B 96 ? 67.04000 17.42200 21.22800 1.000 69.60000 C ? B 1 74 1
1537 ATOM 1239 C . MET B 96 ? 67.55500 17.58400 22.64700 1.000 69.60000 C ? B 1 74 1
1538 ATOM 1240 O . MET B 96 ? 68.74200 17.82600 22.85000 1.000 69.60000 O ? B 1 74 1
1539 ATOM 1241 CB . MET B 96 ? 65.89600 18.39100 20.99700 1.000 63.55000 C ? B 1 74 1
1540 ATOM 1242 CG . MET B 96 ? 66.09000 19.26600 19.79400 1.000 63.55000 C ? B 1 74 1
1541 ATOM 1243 SD . MET B 96 ? 64.55200 19.35300 18.92500 1.000 63.55000 S ? B 1 74 1
1542 ATOM 1244 CE . MET B 96 ? 64.23000 21.10800 18.95100 1.000 63.55000 C ? B 1 74 1
1543 ATOM 1245 N . VAL B 97 ? 66.67200 17.45000 23.63400 1.000 83.36000 N ? B 1 75 1
1544 ATOM 1246 CA . VAL B 97 ? 67.09400 17.59600 25.02500 1.000 83.36000 C ? B 1 75 1
1545 ATOM 1247 C . VAL B 97 ? 68.34000 16.76300 25.27200 1.000 83.36000 C ? B 1 75 1
1546 ATOM 1248 O . VAL B 97 ? 69.31100 17.24800 25.84700 1.000 83.36000 O ? B 1 75 1
1547 ATOM 1249 CB . VAL B 97 ? 65.97800 17.17500 26.02000 1.000 82.94000 C ? B 1 75 1
1548 ATOM 1250 CG1 . VAL B 97 ? 64.62200 17.50300 25.43300 1.000 82.94000 C ? B 1 75 1
1549 ATOM 1251 CG2 . VAL B 97 ? 66.07900 15.69200 26.35800 1.000 82.94000 C ? B 1 75 1
1550 ATOM 1252 N . ALA B 98 ? 68.31100 15.51400 24.81900 1.000 38.06000 N ? B 1 76 1
1551 ATOM 1253 CA . ALA B 98 ? 69.45100 14.62300 24.97500 1.000 38.06000 C ? B 1 76 1
1552 ATOM 1254 C . ALA B 98 ? 70.72800 15.42100 24.74700 1.000 38.06000 C ? B 1 76 1
1553 ATOM 1255 O . ALA B 98 ? 71.69000 15.30300 25.49400 1.000 38.06000 O ? B 1 76 1
1554 ATOM 1256 CB . ALA B 98 ? 69.36500 13.48800 23.97000 1.000 34.71000 C ? B 1 76 1
1555 ATOM 1257 N . GLY B 99 ? 70.72200 16.25000 23.71400 1.000 42.71000 N ? B 1 77 1
1556 ATOM 1258 CA . GLY B 99 ? 71.88600 17.05600 23.41600 1.000 42.71000 C ? B 1 77 1
1557 ATOM 1259 C . GLY B 99 ? 72.05200 18.25200 24.33800 1.000 42.71000 C ? B 1 77 1
1558 ATOM 1260 O . GLY B 99 ? 73.13100 18.45500 24.89400 1.000 42.71000 O ? B 1 77 1
1559 ATOM 1261 N . ILE B 100 ? 71.00100 19.05300 24.49600 1.000 89.67000 N ? B 1 78 1
1560 ATOM 1262 CA . ILE B 100 ? 71.07500 20.22900 25.35900 1.000 89.67000 C ? B 1 78 1
1561 ATOM 1263 C . ILE B 100 ? 71.54000 19.78800 26.73600 1.000 89.67000 C ? B 1 78 1
1562 ATOM 1264 O . ILE B 100 ? 72.26700 20.49900 27.42900 1.000 89.67000 O ? B 1 78 1
1563 ATOM 1265 CB . ILE B 100 ? 69.69700 20.91100 25.53200 1.000 101.80000 C ? B 1 78 1
1564 ATOM 1266 CG1 . ILE B 100 ? 68.97200 20.99700 24.19000 1.000 101.80000 C ? B 1 78 1
1565 ATOM 1267 CG2 . ILE B 100 ? 69.87700 22.30400 26.12500 1.000 101.80000 C ? B 1 78 1
1566 ATOM 1268 CD1 . ILE B 100 ? 67.54900 21.49600 24.30800 1.000 101.80000 C ? B 1 78 1
1567 ATOM 1269 N . THR B 101 ? 71.11000 18.59200 27.11200 1.000 33.13000 N ? B 1 79 1
1568 ATOM 1270 CA . THR B 101 ? 71.42400 18.00500 28.39600 1.000 33.13000 C ? B 1 79 1
1569 ATOM 1271 C . THR B 101 ? 72.77000 17.29200 28.39200 1.000 33.13000 C ? B 1 79 1
1570 ATOM 1272 O . THR B 101 ? 73.68800 17.71200 29.08200 1.000 33.13000 O ? B 1 79 1
1571 ATOM 1273 CB . THR B 101 ? 70.29800 17.03900 28.79300 1.000 40.71000 C ? B 1 79 1
1572 ATOM 1274 OG1 . THR B 101 ? 69.34100 17.75400 29.58000 1.000 40.71000 O ? B 1 79 1
1573 ATOM 1275 CG2 . THR B 101 ? 70.83300 15.83400 29.56000 1.000 40.71000 C ? B 1 79 1
1574 ATOM 1276 N . SER B 102 ? 72.90100 16.22300 27.61700 1.000 74.82000 N ? B 1 80 1
1575 ATOM 1277 CA . SER B 102 ? 74.16300 15.49900 27.57400 1.000 74.82000 C ? B 1 80 1
1576 ATOM 1278 C . SER B 102 ? 75.35000 16.46000 27.52000 1.000 74.82000 C ? B 1 80 1
1577 ATOM 1279 O . SER B 102 ? 76.40300 16.19300 28.09700 1.000 74.82000 O ? B 1 80 1
1578 ATOM 1280 CB . SER B 102 ? 74.20900 14.56800 26.36000 1.000 129.14000 C ? B 1 80 1
1579 ATOM 1281 OG . SER B 102 ? 75.40700 14.74800 25.62000 1.000 129.14000 O ? B 1 80 1
1580 ATOM 1282 N . PHE B 103 ? 75.18300 17.58500 26.83500 1.000 82.30000 N ? B 1 81 1
1581 ATOM 1283 CA . PHE B 103 ? 76.26700 18.54900 26.72500 1.000 82.30000 C ? B 1 81 1
1582 ATOM 1284 C . PHE B 103 ? 76.36300 19.43800 27.94900 1.000 82.30000 C ? B 1 81 1
1583 ATOM 1285 O . PHE B 103 ? 77.45000 19.86700 28.32400 1.000 82.30000 O ? B 1 81 1
1584 ATOM 1286 CB . PHE B 103 ? 76.09400 19.39700 25.46800 1.000 64.16000 C ? B 1 81 1
1585 ATOM 1287 CG . PHE B 103 ? 76.81300 18.84400 24.28000 1.000 64.16000 C ? B 1 81 1
1586 ATOM 1288 CD1 . PHE B 103 ? 78.20000 18.80900 24.25300 1.000 64.16000 C ? B 1 81 1
1587 ATOM 1289 CD2 . PHE B 103 ? 76.11100 18.31900 23.20800 1.000 64.16000 C ? B 1 81 1
1588 ATOM 1290 CE1 . PHE B 103 ? 78.88100 18.25800 23.17500 1.000 64.16000 C ? B 1 81 1
1589 ATOM 1291 CE2 . PHE B 103 ? 76.78000 17.76600 22.12600 1.000 64.16000 C ? B 1 81 1
1590 ATOM 1292 CZ . PHE B 103 ? 78.17000 17.73500 22.11100 1.000 64.16000 C ? B 1 81 1
1591 ATOM 1293 N . GLY B 104 ? 75.22400 19.70700 28.57500 1.000 89.20000 N ? B 1 82 1
1592 ATOM 1294 CA . GLY B 104 ? 75.21500 20.54100 29.76500 1.000 89.20000 C ? B 1 82 1
1593 ATOM 1295 C . GLY B 104 ? 76.11700 19.97400 30.84100 1.000 89.20000 C ? B 1 82 1
1594 ATOM 1296 O . GLY B 104 ? 76.92800 20.69100 31.42400 1.000 89.20000 O ? B 1 82 1
1595 ATOM 1297 N . LEU B 105 ? 75.97200 18.68000 31.10200 1.000 68.52000 N ? B 1 83 1
1596 ATOM 1298 CA . LEU B 105 ? 76.78700 18.01300 32.09800 1.000 68.52000 C ? B 1 83 1
1597 ATOM 1299 C . LEU B 105 ? 78.25700 18.31700 31.84300 1.000 68.52000 C ? B 1 83 1
1598 ATOM 1300 O . LEU B 105 ? 78.96500 18.78600 32.73300 1.000 68.52000 O ? B 1 83 1
1599 ATOM 1301 CB . LEU B 105 ? 76.55700 16.50900 32.03800 1.000 76.56000 C ? B 1 83 1
1600 ATOM 1302 CG . LEU B 105 ? 75.60000 15.97300 33.09500 1.000 76.56000 C ? B 1 83 1
1601 ATOM 1303 CD1 . LEU B 105 ? 74.25100 15.66800 32.47000 1.000 76.56000 C ? B 1 83 1
1602 ATOM 1304 CD2 . LEU B 105 ? 76.19800 14.72800 33.72100 1.000 76.56000 C ? B 1 83 1
1603 ATOM 1305 N . VAL B 106 ? 78.71500 18.05100 30.62400 1.000 48.29000 N ? B 1 84 1
1604 ATOM 1306 CA . VAL B 106 ? 80.10600 18.30800 30.26500 1.000 48.29000 C ? B 1 84 1
1605 ATOM 1307 C . VAL B 106 ? 80.50700 19.72200 30.65300 1.000 48.29000 C ? B 1 84 1
1606 ATOM 1308 O . VAL B 106 ? 81.65500 19.96500 31.01300 1.000 48.29000 O ? B 1 84 1
1607 ATOM 1309 CB . VAL B 106 ? 80.34400 18.12800 28.75500 1.000 51.36000 C ? B 1 84 1
1608 ATOM 1310 CG1 . VAL B 106 ? 81.79700 18.44100 28.41100 1.000 51.36000 C ? B 1 84 1
1609 ATOM 1311 CG2 . VAL B 106 ? 79.99100 16.70900 28.34500 1.000 51.36000 C ? B 1 84 1
1610 ATOM 1312 N . THR B 107 ? 79.56700 20.65700 30.57100 1.000 71.86000 N ? B 1 85 1
1611 ATOM 1313 CA . THR B 107 ? 79.86600 22.02900 30.95000 1.000 71.86000 C ? B 1 85 1
1612 ATOM 1314 C . THR B 107 ? 79.92600 22.06600 32.46100 1.000 71.86000 C ? B 1 85 1
1613 ATOM 1315 O . THR B 107 ? 80.79800 22.70800 33.03800 1.000 71.86000 O ? B 1 85 1
1614 ATOM 1316 CB . THR B 107 ? 78.78900 23.01400 30.47000 1.000 114.25000 C ? B 1 85 1
1615 ATOM 1317 OG1 . THR B 107 ? 79.25000 23.67100 29.28500 1.000 114.25000 O ? B 1 85 1
1616 ATOM 1318 CG2 . THR B 107 ? 78.50700 24.07300 31.53300 1.000 114.25000 C ? B 1 85 1
1617 ATOM 1319 N . ALA B 108 ? 78.98800 21.36900 33.09600 1.000 76.84000 N ? B 1 86 1
1618 ATOM 1320 CA . ALA B 108 ? 78.93900 21.30200 34.54900 1.000 76.84000 C ? B 1 86 1
1619 ATOM 1321 C . ALA B 108 ? 80.27500 20.76300 35.02200 1.000 76.84000 C ? B 1 86 1
1620 ATOM 1322 O . ALA B 108 ? 80.96500 21.39500 35.82000 1.000 76.84000 O ? B 1 86 1
1621 ATOM 1323 CB . ALA B 108 ? 77.82000 20.38100 34.99500 1.000 61.29000 C ? B 1 86 1
1622 ATOM 1324 N . ALA B 109 ? 80.63400 19.59000 34.51400 1.000 64.82000 N ? B 1 87 1
1623 ATOM 1325 CA . ALA B 109 ? 81.89600 18.96000 34.86300 1.000 64.82000 C ? B 1 87 1
1624 ATOM 1326 C . ALA B 109 ? 82.99400 20.01200 34.86400 1.000 64.82000 C ? B 1 87 1
1625 ATOM 1327 O . ALA B 109 ? 83.66600 20.22600 35.86600 1.000 64.82000 O ? B 1 87 1
1626 ATOM 1328 CB . ALA B 109 ? 82.22500 17.87200 33.85700 1.000 16.74000 C ? B 1 87 1
1627 ATOM 1329 N . LEU B 110 ? 83.15900 20.68200 33.73400 1.000 54.77000 N ? B 1 88 1
1628 ATOM 1330 CA . LEU B 110 ? 84.18300 21.70500 33.59700 1.000 54.77000 C ? B 1 88 1
1629 ATOM 1331 C . LEU B 110 ? 84.01500 22.88000 34.55900 1.000 54.77000 C ? B 1 88 1
1630 ATOM 1332 O . LEU B 110 ? 85.00300 23.43800 35.03200 1.000 54.77000 O ? B 1 88 1
1631 ATOM 1333 CB . LEU B 110 ? 84.20600 22.21900 32.15300 1.000 79.82000 C ? B 1 88 1
1632 ATOM 1334 CG . LEU B 110 ? 85.07600 21.43600 31.16500 1.000 79.82000 C ? B 1 88 1
1633 ATOM 1335 CD1 . LEU B 110 ? 84.56100 20.00900 31.02200 1.000 79.82000 C ? B 1 88 1
1634 ATOM 1336 CD2 . LEU B 110 ? 85.07400 22.14900 29.82800 1.000 79.82000 C ? B 1 88 1
1635 ATOM 1337 N . ALA B 111 ? 82.77200 23.25900 34.84300 1.000 102.37000 N ? B 1 89 1
1636 ATOM 1338 CA . ALA B 111 ? 82.50600 24.38200 35.74000 1.000 102.37000 C ? B 1 89 1
1637 ATOM 1339 C . ALA B 111 ? 83.05700 24.13200 37.13000 1.000 102.37000 C ? B 1 89 1
1638 ATOM 1340 O . ALA B 111 ? 83.49100 25.06200 37.79900 1.000 102.37000 O ? B 1 89 1
1639 ATOM 1341 CB . ALA B 111 ? 81.01200 24.65300 35.82600 1.000 73.23000 C ? B 1 89 1
1640 ATOM 1342 N . THR B 112 ? 83.03700 22.87600 37.56600 1.000 129.01000 N ? B 1 90 1
1641 ATOM 1343 CA . THR B 112 ? 83.53900 22.52700 38.89100 1.000 129.01000 C ? B 1 90 1
1642 ATOM 1344 C . THR B 112 ? 85.04100 22.26800 38.87800 1.000 129.01000 C ? B 1 90 1
1643 ATOM 1345 O . THR B 112 ? 85.75100 22.65400 39.80700 1.000 129.01000 O ? B 1 90 1
1644 ATOM 1346 CB . THR B 112 ? 82.83500 21.27800 39.44900 1.000 76.73000 C ? B 1 90 1
1645 ATOM 1347 OG1 . THR B 112 ? 83.65200 20.12400 39.22800 1.000 76.73000 O ? B 1 90 1
1646 ATOM 1348 CG2 . THR B 112 ? 81.49700 21.06900 38.77200 1.000 76.73000 C ? B 1 90 1
1647 ATOM 1349 N . TRP B 113 ? 85.52300 21.61100 37.82800 1.000 102.90000 N ? B 1 91 1
1648 ATOM 1350 CA . TRP B 113 ? 86.94700 21.30400 37.69800 1.000 102.90000 C ? B 1 91 1
1649 ATOM 1351 C . TRP B 113 ? 87.75700 22.59600 37.61300 1.000 102.90000 C ? B 1 91 1
1650 ATOM 1352 O . TRP B 113 ? 88.98400 22.57800 37.50900 1.000 102.90000 O ? B 1 91 1
1651 ATOM 1353 CB . TRP B 113 ? 87.18500 20.44600 36.45000 1.000 165.57000 C ? B 1 91 1
1652 ATOM 1354 CG . TRP B 113 ? 88.61700 20.07400 36.23100 1.000 165.57000 C ? B 1 91 1
1653 ATOM 1355 CD1 . TRP B 113 ? 89.35800 19.17500 36.94100 1.000 165.57000 C ? B 1 91 1
1654 ATOM 1356 CD2 . TRP B 113 ? 89.48200 20.58800 35.20800 1.000 165.57000 C ? B 1 91 1
1655 ATOM 1357 NE1 . TRP B 113 ? 90.63100 19.09600 36.41900 1.000 165.57000 N ? B 1 91 1
1656 ATOM 1358 CE2 . TRP B 113 ? 90.73400 19.95000 35.35700 1.000 165.57000 C ? B 1 91 1
1657 ATOM 1359 CE3 . TRP B 113 ? 89.31200 21.52800 34.18100 1.000 165.57000 C ? B 1 91 1
1658 ATOM 1360 CZ2 . TRP B 113 ? 91.80900 20.21900 34.51700 1.000 165.57000 C ? B 1 91 1
1659 ATOM 1361 CZ3 . TRP B 113 ? 90.38600 21.79300 33.34400 1.000 165.57000 C ? B 1 91 1
1660 ATOM 1362 CH2 . TRP B 113 ? 91.61800 21.14300 33.51500 1.000 165.57000 C ? B 1 91 1
1661 ATOM 1363 N . PHE B 114 ? 87.04800 23.71900 37.65000 1.000 112.88000 N ? B 1 92 1
1662 ATOM 1364 CA . PHE B 114 ? 87.67500 25.02800 37.60900 1.000 112.88000 C ? B 1 92 1
1663 ATOM 1365 C . PHE B 114 ? 87.55400 25.61700 39.00200 1.000 112.88000 C ? B 1 92 1
1664 ATOM 1366 O . PHE B 114 ? 88.24500 26.56900 39.35700 1.000 112.88000 O ? B 1 92 1
1665 ATOM 1367 CB . PHE B 114 ? 86.98500 25.92100 36.57800 1.000 135.15000 C ? B 1 92 1
1666 ATOM 1368 CG . PHE B 114 ? 87.63400 25.88400 35.22500 1.000 135.15000 C ? B 1 92 1
1667 ATOM 1369 CD1 . PHE B 114 ? 88.72800 25.05200 34.99300 1.000 135.15000 C ? B 1 92 1
1668 ATOM 1370 CD2 . PHE B 114 ? 87.16000 26.67500 34.18500 1.000 135.15000 C ? B 1 92 1
1669 ATOM 1371 CE1 . PHE B 114 ? 89.34000 25.00900 33.74800 1.000 135.15000 C ? B 1 92 1
1670 ATOM 1372 CE2 . PHE B 114 ? 87.76900 26.64000 32.93300 1.000 135.15000 C ? B 1 92 1
1671 ATOM 1373 CZ . PHE B 114 ? 88.86300 25.80200 32.71500 1.000 135.15000 C ? B 1 92 1
1672 ATOM 1374 N . VAL B 115 ? 86.65900 25.02400 39.78800 1.000 146.34000 N ? B 1 93 1
1673 ATOM 1375 CA . VAL B 115 ? 86.42800 25.42400 41.17100 1.000 146.34000 C ? B 1 93 1
1674 ATOM 1376 C . VAL B 115 ? 87.33200 24.52400 42.01500 1.000 146.34000 C ? B 1 93 1
1675 ATOM 1377 O . VAL B 115 ? 87.72800 24.88400 43.12300 1.000 146.34000 O ? B 1 93 1
1676 ATOM 1378 CB . VAL B 115 ? 84.93900 25.22800 41.55700 1.000 100.10000 C ? B 1 93 1
1677 ATOM 1379 CG1 . VAL B 115 ? 84.78000 25.08100 43.05900 1.000 100.10000 C ? B 1 93 1
1678 ATOM 1380 CG2 . VAL B 115 ? 84.11800 26.40700 41.06900 1.000 100.10000 C ? B 1 93 1
1679 ATOM 1381 N . GLY B 116 ? 87.67000 23.35800 41.46200 1.000 138.06000 N ? B 1 94 1
1680 ATOM 1382 CA . GLY B 116 ? 88.54800 22.41300 42.14000 1.000 138.06000 C ? B 1 94 1
1681 ATOM 1383 C . GLY B 116 ? 89.96800 22.95100 42.13300 1.000 138.06000 C ? B 1 94 1
1682 ATOM 1384 O . GLY B 116 ? 90.95200 22.20800 42.13100 1.000 138.06000 O ? B 1 94 1
1683 ATOM 1385 N . ARG B 117 ? 90.04500 24.27500 42.10300 1.000 87.46000 N ? B 1 95 1
1684 ATOM 1386 CA . ARG B 117 ? 91.29300 25.01400 42.11000 1.000 87.46000 C ? B 1 95 1
1685 ATOM 1387 C . ARG B 117 ? 90.99300 26.26300 42.93100 1.000 87.46000 C ? B 1 95 1
1686 ATOM 1388 O . ARG B 117 ? 91.22800 27.39700 42.49800 1.000 87.46000 O ? B 1 95 1
1687 ATOM 1389 CB . ARG B 117 ? 91.70500 25.38800 40.68700 1.000 115.28000 C ? B 1 95 1
1688 ATOM 1390 CG . ARG B 117 ? 92.60400 24.36200 40.02800 1.000 115.28000 C ? B 1 95 1
1689 ATOM 1391 CD . ARG B 117 ? 94.06200 24.63200 40.34600 1.000 115.28000 C ? B 1 95 1
1690 ATOM 1392 NE . ARG B 117 ? 94.93700 23.59700 39.80700 1.000 115.28000 N ? B 1 95 1
1691 ATOM 1393 N . GLU B 118 ? 90.43800 26.01900 44.11600 1.000 227.64000 N ? B 1 96 1
1692 ATOM 1394 CA . GLU B 118 ? 90.07800 27.06000 45.07100 1.000 227.64000 C ? B 1 96 1
1693 ATOM 1395 C . GLU B 118 ? 91.07800 26.99600 46.22200 1.000 227.64000 C ? B 1 96 1
1694 ATOM 1396 O . GLU B 118 ? 91.24700 27.95800 46.97200 1.000 227.64000 O ? B 1 96 1
1695 ATOM 1397 CB . GLU B 118 ? 88.66300 26.81600 45.61100 1.000 173.47000 C ? B 1 96 1
1696 ATOM 1398 CG . GLU B 118 ? 88.53500 25.56500 46.47900 1.000 173.47000 C ? B 1 96 1
1697 ATOM 1399 CD . GLU B 118 ? 87.18100 25.44700 47.16100 1.000 173.47000 C ? B 1 96 1
1698 ATOM 1400 OE1 . GLU B 118 ? 86.43800 26.45200 47.20600 1.000 173.47000 O ? B 1 96 1
1699 ATOM 1401 OE2 . GLU B 118 ? 86.86000 24.34500 47.65400 1.000 173.47000 O ? B 1 96 1
1700 ATOM 1402 N . GLN B 119 ? 91.73400 25.84600 46.35000 1.000 156.48000 N ? B 1 97 1
1701 ATOM 1403 CA . GLN B 119 ? 92.72000 25.62000 47.39600 1.000 156.48000 C ? B 1 97 1
1702 ATOM 1404 C . GLN B 119 ? 93.92700 26.54900 47.18700 1.000 156.48000 C ? B 1 97 1
1703 ATOM 1405 O . GLN B 119 ? 94.42400 27.10300 48.19200 1.000 156.48000 O ? B 1 97 1
1704 ATOM 1406 CB . GLN B 119 ? 93.16600 24.16400 47.34600 1.000 167.90000 C ? B 1 97 1
1705 ATOM 1407 CG . GLN B 119 ? 94.13800 23.94700 46.21500 1.000 167.90000 C ? B 1 97 1
1706 ATOM 1408 CD . GLN B 119 ? 93.92400 22.70900 45.39100 1.000 167.90000 C ? B 1 97 1
1707 ATOM 1409 OE1 . GLN B 119 ? 94.88200 22.04400 45.05600 1.000 167.90000 O ? B 1 97 1
1708 ATOM 1410 NE2 . GLN B 119 ? 92.68800 22.40700 45.03500 1.000 167.90000 N ? B 1 97 1
1709 ATOM 1411 N . ALA C 23 ? 96.62500 31.05000 36.29800 1.000 185.72000 N ? C 1 1 1
1710 ATOM 1412 CA . ALA C 23 ? 95.57700 30.23800 36.98400 1.000 185.72000 C ? C 1 1 1
1711 ATOM 1413 C . ALA C 23 ? 95.22200 29.00700 36.15800 1.000 185.72000 C ? C 1 1 1
1712 ATOM 1414 O . ALA C 23 ? 96.08200 28.17200 35.86600 1.000 185.72000 O ? C 1 1 1
1713 ATOM 1415 CB . ALA C 23 ? 94.32700 31.09000 37.21600 1.000 81.17000 C ? C 1 1 1
1714 ATOM 1416 N . LEU C 24 ? 93.94900 28.90300 35.78800 1.000 139.11000 N ? C 1 2 1
1715 ATOM 1417 CA . LEU C 24 ? 93.45600 27.78900 34.98800 1.000 139.11000 C ? C 1 2 1
1716 ATOM 1418 C . LEU C 24 ? 92.06700 28.11000 34.45600 1.000 139.11000 C ? C 1 2 1
1717 ATOM 1419 O . LEU C 24 ? 91.88700 28.36400 33.26800 1.000 139.11000 O ? C 1 2 1
1718 ATOM 1420 CB . LEU C 24 ? 93.39700 26.51400 35.82800 1.000 97.45000 C ? C 1 2 1
1719 ATOM 1421 CG . LEU C 24 ? 92.93800 25.25900 35.08600 1.000 97.45000 C ? C 1 2 1
1720 ATOM 1422 CD1 . LEU C 24 ? 94.12500 24.32800 34.88200 1.000 97.45000 C ? C 1 2 1
1721 ATOM 1423 CD2 . LEU C 24 ? 91.83600 24.56400 35.87100 1.000 97.45000 C ? C 1 2 1
1722 ATOM 1424 N . HIS C 25 ? 91.08500 28.09700 35.34800 1.000 125.98000 N ? C 1 3 1
1723 ATOM 1425 CA . HIS C 25 ? 89.71200 28.39300 34.97800 1.000 125.98000 C ? C 1 3 1
1724 ATOM 1426 C . HIS C 25 ? 89.64600 29.62000 34.07700 1.000 125.98000 C ? C 1 3 1
1725 ATOM 1427 O . HIS C 25 ? 88.77000 29.72800 33.22600 1.000 125.98000 O ? C 1 3 1
1726 ATOM 1428 CB . HIS C 25 ? 88.87500 28.63700 36.23700 1.000 139.32000 C ? C 1 3 1
1727 ATOM 1429 CG . HIS C 25 ? 88.82600 30.07300 36.66000 1.000 139.32000 C ? C 1 3 1
1728 ATOM 1430 ND1 . HIS C 25 ? 87.70900 30.86200 36.49100 1.000 139.32000 N ? C 1 3 1
1729 ATOM 1431 CD2 . HIS C 25 ? 89.76100 30.86600 37.23200 1.000 139.32000 C ? C 1 3 1
1730 ATOM 1432 CE1 . HIS C 25 ? 87.95800 32.07900 36.94000 1.000 139.32000 C ? C 1 3 1
1731 ATOM 1433 NE2 . HIS C 25 ? 89.19700 32.10900 37.39500 1.000 139.32000 N ? C 1 3 1
1732 ATOM 1434 N . TRP C 26 ? 90.58800 30.53500 34.27200 1.000 78.73000 N ? C 1 4 1
1733 ATOM 1435 CA . TRP C 26 ? 90.64100 31.77600 33.51200 1.000 78.73000 C ? C 1 4 1
1734 ATOM 1436 C . TRP C 26 ? 91.66500 31.72300 32.38800 1.000 78.73000 C ? C 1 4 1
1735 ATOM 1437 O . TRP C 26 ? 91.69200 32.60400 31.52700 1.000 78.73000 O ? C 1 4 1
1736 ATOM 1438 CB . TRP C 26 ? 90.98900 32.93000 34.45400 1.000 190.57000 C ? C 1 4 1
1737 ATOM 1439 CG . TRP C 26 ? 90.24500 34.20400 34.20400 1.000 190.57000 C ? C 1 4 1
1738 ATOM 1440 CD1 . TRP C 26 ? 90.74800 35.47000 34.28400 1.000 190.57000 C ? C 1 4 1
1739 ATOM 1441 CD2 . TRP C 26 ? 88.85800 34.34300 33.87400 1.000 190.57000 C ? C 1 4 1
1740 ATOM 1442 NE1 . TRP C 26 ? 89.76100 36.39100 34.02900 1.000 190.57000 N ? C 1 4 1
1741 ATOM 1443 CE2 . TRP C 26 ? 88.59000 35.72800 33.77300 1.000 190.57000 C ? C 1 4 1
1742 ATOM 1444 CE3 . TRP C 26 ? 87.81300 33.43500 33.65500 1.000 190.57000 C ? C 1 4 1
1743 ATOM 1445 CZ2 . TRP C 26 ? 87.31900 36.22700 33.46200 1.000 190.57000 C ? C 1 4 1
1744 ATOM 1446 CZ3 . TRP C 26 ? 86.54700 33.93200 33.34600 1.000 190.57000 C ? C 1 4 1
1745 ATOM 1447 CH2 . TRP C 26 ? 86.31300 35.31700 33.25300 1.000 190.57000 C ? C 1 4 1
1746 ATOM 1448 N . ARG C 27 ? 92.51200 30.69900 32.39700 1.000 123.92000 N ? C 1 5 1
1747 ATOM 1449 CA . ARG C 27 ? 93.54500 30.56800 31.37800 1.000 123.92000 C ? C 1 5 1
1748 ATOM 1450 C . ARG C 27 ? 93.33900 29.35700 30.49000 1.000 123.92000 C ? C 1 5 1
1749 ATOM 1451 O . ARG C 27 ? 93.84200 29.31400 29.36900 1.000 123.92000 O ? C 1 5 1
1750 ATOM 1452 CB . ARG C 27 ? 94.92600 30.48900 32.03200 1.000 184.77000 C ? C 1 5 1
1751 ATOM 1453 N . ALA C 28 ? 92.61100 28.36800 30.99400 1.000 122.00000 N ? C 1 6 1
1752 ATOM 1454 CA . ALA C 28 ? 92.33800 27.16100 30.22300 1.000 122.00000 C ? C 1 6 1
1753 ATOM 1455 C . ALA C 28 ? 91.32800 27.51000 29.13700 1.000 122.00000 C ? C 1 6 1
1754 ATOM 1456 O . ALA C 28 ? 91.15100 26.76600 28.16800 1.000 122.00000 O ? C 1 6 1
1755 ATOM 1457 CB . ALA C 28 ? 91.78100 26.07300 31.13100 1.000 172.75000 C ? C 1 6 1
1756 ATOM 1458 N . ALA C 29 ? 90.67500 28.65600 29.31500 1.000 88.61000 N ? C 1 7 1
1757 ATOM 1459 CA . ALA C 29 ? 89.67700 29.14800 28.37500 1.000 88.61000 C ? C 1 7 1
1758 ATOM 1460 C . ALA C 29 ? 90.32700 30.04300 27.32800 1.000 88.61000 C ? C 1 7 1
1759 ATOM 1461 O . ALA C 29 ? 90.39100 29.69300 26.15000 1.000 88.61000 O ? C 1 7 1
1760 ATOM 1462 CB . ALA C 29 ? 88.59600 29.92000 29.12100 1.000 113.77000 C ? C 1 7 1
1761 ATOM 1463 N . GLY C 30 ? 90.80800 31.20200 27.76500 1.000 117.70000 N ? C 1 8 1
1762 ATOM 1464 CA . GLY C 30 ? 91.45100 32.12200 26.85000 1.000 117.70000 C ? C 1 8 1
1763 ATOM 1465 C . GLY C 30 ? 92.37500 31.41800 25.87400 1.000 117.70000 C ? C 1 8 1
1764 ATOM 1466 O . GLY C 30 ? 92.66800 31.94800 24.80300 1.000 117.70000 O ? C 1 8 1
1765 ATOM 1467 N . ALA C 31 ? 92.83100 30.22000 26.23000 1.000 127.14000 N ? C 1 9 1
1766 ATOM 1468 CA . ALA C 31 ? 93.73100 29.46900 25.36300 1.000 127.14000 C ? C 1 9 1
1767 ATOM 1469 C . ALA C 31 ? 93.00200 28.48000 24.47500 1.000 127.14000 C ? C 1 9 1
1768 ATOM 1470 O . ALA C 31 ? 93.35000 28.31500 23.30700 1.000 127.14000 O ? C 1 9 1
1769 ATOM 1471 CB . ALA C 31 ? 94.76600 28.73200 26.19300 1.000 157.58000 C ? C 1 9 1
1770 ATOM 1472 N . ALA C 32 ? 91.99800 27.81400 25.03100 1.000 135.47000 N ? C 1 10 1
1771 ATOM 1473 CA . ALA C 32 ? 91.23700 26.83000 24.27500 1.000 135.47000 C ? C 1 10 1
1772 ATOM 1474 C . ALA C 32 ? 90.70800 27.41900 22.98800 1.000 135.47000 C ? C 1 10 1
1773 ATOM 1475 O . ALA C 32 ? 90.76800 26.78700 21.94000 1.000 135.47000 O ? C 1 10 1
1774 ATOM 1476 CB . ALA C 32 ? 90.08700 26.31400 25.09600 1.000 170.66000 C ? C 1 10 1
1775 ATOM 1477 N . THR C 33 ? 90.17100 28.62800 23.07000 1.000 93.46000 N ? C 1 11 1
1776 ATOM 1478 CA . THR C 33 ? 89.64100 29.26800 21.88200 1.000 93.46000 C ? C 1 11 1
1777 ATOM 1479 C . THR C 33 ? 90.68600 29.20200 20.77500 1.000 93.46000 C ? C 1 11 1
1778 ATOM 1480 O . THR C 33 ? 90.36100 28.89100 19.63200 1.000 93.46000 O ? C 1 11 1
1779 ATOM 1481 CB . THR C 33 ? 89.27100 30.73200 22.14200 1.000 50.04000 C ? C 1 11 1
1780 ATOM 1482 OG1 . THR C 33 ? 90.45500 31.53300 22.11800 1.000 50.04000 O ? C 1 11 1
1781 ATOM 1483 CG2 . THR C 33 ? 88.57400 30.87900 23.48700 1.000 50.04000 C ? C 1 11 1
1782 ATOM 1484 N . VAL C 34 ? 91.94400 29.47500 21.11100 1.000 96.99000 N ? C 1 12 1
1783 ATOM 1485 CA . VAL C 34 ? 93.00000 29.41600 20.10900 1.000 96.99000 C ? C 1 12 1
1784 ATOM 1486 C . VAL C 34 ? 93.05400 28.00600 19.53200 1.000 96.99000 C ? C 1 12 1
1785 ATOM 1487 O . VAL C 34 ? 93.80600 27.73600 18.60300 1.000 96.99000 O ? C 1 12 1
1786 ATOM 1488 CB . VAL C 34 ? 94.38600 29.76500 20.69100 1.000 178.14000 C ? C 1 12 1
1787 ATOM 1489 CG1 . VAL C 34 ? 95.35600 30.05300 19.55700 1.000 178.14000 C ? C 1 12 1
1788 ATOM 1490 CG2 . VAL C 34 ? 94.28500 30.97300 21.60400 1.000 178.14000 C ? C 1 12 1
1789 ATOM 1491 N . LEU C 35 ? 92.25300 27.10900 20.09600 1.000 87.49000 N ? C 1 13 1
1790 ATOM 1492 CA . LEU C 35 ? 92.17700 25.72900 19.62900 1.000 87.49000 C ? C 1 13 1
1791 ATOM 1493 C . LEU C 35 ? 91.02200 25.62100 18.64300 1.000 87.49000 C ? C 1 13 1
1792 ATOM 1494 O . LEU C 35 ? 91.17100 25.05200 17.56500 1.000 87.49000 O ? C 1 13 1
1793 ATOM 1495 CB . LEU C 35 ? 91.93700 24.77300 20.79800 1.000 157.86000 C ? C 1 13 1
1794 ATOM 1496 CG . LEU C 35 ? 93.00700 24.79800 21.88500 1.000 157.86000 C ? C 1 13 1
1795 ATOM 1497 CD1 . LEU C 35 ? 92.49600 24.12500 23.15100 1.000 157.86000 C ? C 1 13 1
1796 ATOM 1498 CD2 . LEU C 35 ? 94.24100 24.09400 21.36200 1.000 157.86000 C ? C 1 13 1
1797 ATOM 1499 N . LEU C 36 ? 89.87200 26.17500 19.01900 1.000 100.14000 N ? C 1 14 1
1798 ATOM 1500 CA . LEU C 36 ? 88.68900 26.14600 18.16600 1.000 100.14000 C ? C 1 14 1
1799 ATOM 1501 C . LEU C 36 ? 88.98100 26.80200 16.82700 1.000 100.14000 C ? C 1 14 1
1800 ATOM 1502 O . LEU C 36 ? 88.61200 26.27900 15.77300 1.000 100.14000 O ? C 1 14 1
1801 ATOM 1503 CB . LEU C 36 ? 87.52700 26.87700 18.83500 1.000 112.92000 C ? C 1 14 1
1802 ATOM 1504 CG . LEU C 36 ? 86.33300 27.15700 17.92200 1.000 112.92000 C ? C 1 14 1
1803 ATOM 1505 CD1 . LEU C 36 ? 85.41400 25.94200 17.88500 1.000 112.92000 C ? C 1 14 1
1804 ATOM 1506 CD2 . LEU C 36 ? 85.58900 28.38300 18.42100 1.000 112.92000 C ? C 1 14 1
1805 ATOM 1507 N . VAL C 37 ? 89.63800 27.95700 16.87700 1.000 76.58000 N ? C 1 15 1
1806 ATOM 1508 CA . VAL C 37 ? 89.98500 28.68600 15.66800 1.000 76.58000 C ? C 1 15 1
1807 ATOM 1509 C . VAL C 37 ? 90.78300 27.79900 14.73000 1.000 76.58000 C ? C 1 15 1
1808 ATOM 1510 O . VAL C 37 ? 90.67500 27.91600 13.51300 1.000 76.58000 O ? C 1 15 1
1809 ATOM 1511 CB . VAL C 37 ? 90.79500 29.95200 15.99400 1.000 80.26000 C ? C 1 15 1
1810 ATOM 1512 CG1 . VAL C 37 ? 92.10100 29.97300 15.20800 1.000 80.26000 C ? C 1 15 1
1811 ATOM 1513 CG2 . VAL C 37 ? 89.96200 31.17400 15.66700 1.000 80.26000 C ? C 1 15 1
1812 ATOM 1514 N . ILE C 38 ? 91.59900 26.91800 15.29400 1.000 76.62000 N ? C 1 16 1
1813 ATOM 1515 CA . ILE C 38 ? 92.37600 26.01500 14.46300 1.000 76.62000 C ? C 1 16 1
1814 ATOM 1516 C . ILE C 38 ? 91.36700 25.07100 13.81900 1.000 76.62000 C ? C 1 16 1
1815 ATOM 1517 O . ILE C 38 ? 91.38800 24.86200 12.60800 1.000 76.62000 O ? C 1 16 1
1816 ATOM 1518 CB . ILE C 38 ? 93.40500 25.21400 15.30200 1.000 121.53000 C ? C 1 16 1
1817 ATOM 1519 CG1 . ILE C 38 ? 94.70600 26.01300 15.43600 1.000 121.53000 C ? C 1 16 1
1818 ATOM 1520 CG2 . ILE C 38 ? 93.71000 23.87700 14.63500 1.000 121.53000 C ? C 1 16 1
1819 ATOM 1521 CD1 . ILE C 38 ? 94.51700 27.46400 15.84200 1.000 121.53000 C ? C 1 16 1
1820 ATOM 1522 N . VAL C 39 ? 90.46900 24.52700 14.63900 1.000 76.33000 N ? C 1 17 1
1821 ATOM 1523 CA . VAL C 39 ? 89.43300 23.60900 14.17100 1.000 76.33000 C ? C 1 17 1
1822 ATOM 1524 C . VAL C 39 ? 88.71800 24.21500 12.98300 1.000 76.33000 C ? C 1 17 1
1823 ATOM 1525 O . VAL C 39 ? 88.51600 23.55800 11.96400 1.000 76.33000 O ? C 1 17 1
1824 ATOM 1526 CB . VAL C 39 ? 88.38800 23.33400 15.26100 1.000 139.06000 C ? C 1 17 1
1825 ATOM 1527 CG1 . VAL C 39 ? 87.24600 22.50800 14.69100 1.000 139.06000 C ? C 1 17 1
1826 ATOM 1528 CG2 . VAL C 39 ? 89.03600 22.61500 16.42400 1.000 139.06000 C ? C 1 17 1
1827 ATOM 1529 N . LEU C 40 ? 88.32100 25.47100 13.13200 1.000 48.09000 N ? C 1 18 1
1828 ATOM 1530 CA . LEU C 40 ? 87.64800 26.16600 12.05900 1.000 48.09000 C ? C 1 18 1
1829 ATOM 1531 C . LEU C 40 ? 88.49600 26.00600 10.80900 1.000 48.09000 C ? C 1 18 1
1830 ATOM 1532 O . LEU C 40 ? 88.20500 25.16400 9.95500 1.000 48.09000 O ? C 1 18 1
1831 ATOM 1533 CB . LEU C 40 ? 87.50700 27.64400 12.40100 1.000 25.25000 C ? C 1 18 1
1832 ATOM 1534 CG . LEU C 40 ? 86.59900 27.99300 13.58600 1.000 25.25000 C ? C 1 18 1
1833 ATOM 1535 CD1 . LEU C 40 ? 86.19500 29.46700 13.49500 1.000 25.25000 C ? C 1 18 1
1834 ATOM 1536 CD2 . LEU C 40 ? 85.36900 27.09900 13.59600 1.000 25.25000 C ? C 1 18 1
1835 ATOM 1537 N . LEU C 41 ? 89.55700 26.80400 10.71700 1.000 50.73000 N ? C 1 19 1
1836 ATOM 1538 CA . LEU C 41 ? 90.45400 26.75700 9.57000 1.000 50.73000 C ? C 1 19 1
1837 ATOM 1539 C . LEU C 41 ? 90.78700 25.32700 9.18300 1.000 50.73000 C ? C 1 19 1
1838 ATOM 1540 O . LEU C 41 ? 90.99100 25.03600 8.01100 1.000 50.73000 O ? C 1 19 1
1839 ATOM 1541 CB . LEU C 41 ? 91.74100 27.52500 9.87200 1.000 67.05000 C ? C 1 19 1
1840 ATOM 1542 CG . LEU C 41 ? 91.58000 28.98000 10.33700 1.000 67.05000 C ? C 1 19 1
1841 ATOM 1543 CD1 . LEU C 41 ? 92.74700 29.80400 9.82400 1.000 67.05000 C ? C 1 19 1
1842 ATOM 1544 CD2 . LEU C 41 ? 90.25800 29.56300 9.84000 1.000 67.05000 C ? C 1 19 1
1843 ATOM 1545 N . ALA C 42 ? 90.82700 24.43600 10.16800 1.000 93.30000 N ? C 1 20 1
1844 ATOM 1546 CA . ALA C 42 ? 91.13400 23.03200 9.92100 1.000 93.30000 C ? C 1 20 1
1845 ATOM 1547 C . ALA C 42 ? 89.99200 22.34800 9.18300 1.000 93.30000 C ? C 1 20 1
1846 ATOM 1548 O . ALA C 42 ? 90.20200 21.69900 8.16000 1.000 93.30000 O ? C 1 20 1
1847 ATOM 1549 CB . ALA C 42 ? 91.40300 22.31600 11.23600 1.000 191.27000 C ? C 1 20 1
1848 ATOM 1550 N . GLY C 43 ? 88.78200 22.49100 9.71100 1.000 127.02000 N ? C 1 21 1
1849 ATOM 1551 CA . GLY C 43 ? 87.62600 21.88000 9.08300 1.000 127.02000 C ? C 1 21 1
1850 ATOM 1552 C . GLY C 43 ? 87.31300 22.54400 7.76000 1.000 127.02000 C ? C 1 21 1
1851 ATOM 1553 O . GLY C 43 ? 86.89100 21.88800 6.80700 1.000 127.02000 O ? C 1 21 1
1852 ATOM 1554 N . SER C 44 ? 87.52500 23.85500 7.70600 1.000 63.12000 N ? C 1 22 1
1853 ATOM 1555 CA . SER C 44 ? 87.27100 24.62400 6.49700 1.000 63.12000 C ? C 1 22 1
1854 ATOM 1556 C . SER C 44 ? 87.99000 24.01500 5.30900 1.000 63.12000 C ? C 1 22 1
1855 ATOM 1557 O . SER C 44 ? 87.36500 23.52400 4.37100 1.000 63.12000 O ? C 1 22 1
1856 ATOM 1558 CB . SER C 44 ? 87.74400 26.06400 6.67700 1.000 58.84000 C ? C 1 22 1
1857 ATOM 1559 OG . SER C 44 ? 86.93900 26.75000 7.61800 1.000 58.84000 O ? C 1 22 1
1858 ATOM 1560 N . TYR C 45 ? 89.31400 24.04600 5.36300 1.000 87.53000 N ? C 1 23 1
1859 ATOM 1561 CA . TYR C 45 ? 90.12900 23.51900 4.28300 1.000 87.53000 C ? C 1 23 1
1860 ATOM 1562 C . TYR C 45 ? 90.24900 22.00400 4.30200 1.000 87.53000 C ? C 1 23 1
1861 ATOM 1563 O . TYR C 45 ? 91.28900 21.45500 3.93800 1.000 87.53000 O ? C 1 23 1
1862 ATOM 1564 CB . TYR C 45 ? 91.52200 24.14700 4.32500 1.000 202.20000 C ? C 1 23 1
1863 ATOM 1565 CG . TYR C 45 ? 91.52200 25.65400 4.18300 1.000 202.20000 C ? C 1 23 1
1864 ATOM 1566 CD1 . TYR C 45 ? 90.65800 26.45000 4.94000 1.000 202.20000 C ? C 1 23 1
1865 ATOM 1567 CD2 . TYR C 45 ? 92.39600 26.28700 3.30200 1.000 202.20000 C ? C 1 23 1
1866 ATOM 1568 CE1 . TYR C 45 ? 90.66700 27.83500 4.82400 1.000 202.20000 C ? C 1 23 1
1867 ATOM 1569 CE2 . TYR C 45 ? 92.41400 27.67400 3.17800 1.000 202.20000 C ? C 1 23 1
1868 ATOM 1570 CZ . TYR C 45 ? 91.54900 28.44100 3.94100 1.000 202.20000 C ? C 1 23 1
1869 ATOM 1571 OH . TYR C 45 ? 91.57300 29.81200 3.82500 1.000 202.20000 O ? C 1 23 1
1870 ATOM 1572 N . LEU C 46 ? 89.18600 21.33400 4.73600 1.000 70.18000 N ? C 1 24 1
1871 ATOM 1573 CA . LEU C 46 ? 89.16600 19.87600 4.77500 1.000 70.18000 C ? C 1 24 1
1872 ATOM 1574 C . LEU C 46 ? 87.80200 19.38100 4.31600 1.000 70.18000 C ? C 1 24 1
1873 ATOM 1575 O . LEU C 46 ? 87.69100 18.34500 3.66200 1.000 70.18000 O ? C 1 24 1
1874 ATOM 1576 CB . LEU C 46 ? 89.45300 19.35300 6.18600 1.000 106.63000 C ? C 1 24 1
1875 ATOM 1577 CG . LEU C 46 ? 89.99800 17.91700 6.23500 1.000 106.63000 C ? C 1 24 1
1876 ATOM 1578 CD1 . LEU C 46 ? 91.06300 17.81700 7.30200 1.000 106.63000 C ? C 1 24 1
1877 ATOM 1579 CD2 . LEU C 46 ? 88.87400 16.92900 6.51200 1.000 106.63000 C ? C 1 24 1
1878 ATOM 1580 N . ALA C 47 ? 86.76100 20.12200 4.67000 1.000 128.85000 N ? C 1 25 1
1879 ATOM 1581 CA . ALA C 47 ? 85.41300 19.75700 4.26500 1.000 128.85000 C ? C 1 25 1
1880 ATOM 1582 C . ALA C 47 ? 85.31700 20.02000 2.76500 1.000 128.85000 C ? C 1 25 1
1881 ATOM 1583 O . ALA C 47 ? 84.67400 19.27200 2.02600 1.000 128.85000 O ? C 1 25 1
1882 ATOM 1584 CB . ALA C 47 ? 84.39200 20.59600 5.02000 1.000 143.48000 C ? C 1 25 1
1883 ATOM 1585 N . VAL C 48 ? 85.97000 21.09100 2.32500 1.000 83.71000 N ? C 1 26 1
1884 ATOM 1586 CA . VAL C 48 ? 85.97200 21.45400 0.91600 1.000 83.71000 C ? C 1 26 1
1885 ATOM 1587 C . VAL C 48 ? 86.52200 20.27900 0.12900 1.000 83.71000 C ? C 1 26 1
1886 ATOM 1588 O . VAL C 48 ? 85.81600 19.69500 -0.68200 1.000 83.71000 O ? C 1 26 1
1887 ATOM 1589 CB . VAL C 48 ? 86.85300 22.69900 0.64000 1.000 30.53000 C ? C 1 26 1
1888 ATOM 1590 CG1 . VAL C 48 ? 87.18500 22.78600 -0.83400 1.000 30.53000 C ? C 1 26 1
1889 ATOM 1591 CG2 . VAL C 48 ? 86.13500 23.96200 1.09200 1.000 30.53000 C ? C 1 26 1
1890 ATOM 1592 N . LEU C 49 ? 87.77900 19.92500 0.38200 1.000 67.05000 N ? C 1 27 1
1891 ATOM 1593 CA . LEU C 49 ? 88.41100 18.81600 -0.32300 1.000 67.05000 C ? C 1 27 1
1892 ATOM 1594 C . LEU C 49 ? 87.67400 17.49300 -0.10800 1.000 67.05000 C ? C 1 27 1
1893 ATOM 1595 O . LEU C 49 ? 88.15200 16.42800 -0.50200 1.000 67.05000 O ? C 1 27 1
1894 ATOM 1596 CB . LEU C 49 ? 89.87400 18.67900 0.10600 1.000 182.32000 C ? C 1 27 1
1895 ATOM 1597 CG . LEU C 49 ? 90.17200 18.57600 1.60200 1.000 182.32000 C ? C 1 27 1
1896 ATOM 1598 CD1 . LEU C 49 ? 90.23500 17.11000 2.00700 1.000 182.32000 C ? C 1 27 1
1897 ATOM 1599 CD2 . LEU C 49 ? 91.49000 19.27400 1.91000 1.000 182.32000 C ? C 1 27 1
1898 ATOM 1600 N . ALA C 50 ? 86.50700 17.56700 0.52000 1.000 68.38000 N ? C 1 28 1
1899 ATOM 1601 CA . ALA C 50 ? 85.69900 16.38400 0.76900 1.000 68.38000 C ? C 1 28 1
1900 ATOM 1602 C . ALA C 50 ? 84.41500 16.51100 -0.03900 1.000 68.38000 C ? C 1 28 1
1901 ATOM 1603 O . ALA C 50 ? 83.77300 15.51500 -0.36400 1.000 68.38000 O ? C 1 28 1
1902 ATOM 1604 CB . ALA C 50 ? 85.37600 16.26900 2.25500 1.000 101.60000 C ? C 1 28 1
1903 ATOM 1605 N . GLU C 51 ? 84.05700 17.75000 -0.36500 1.000 126.82000 N ? C 1 29 1
1904 ATOM 1606 CA . GLU C 51 ? 82.84800 18.03900 -1.12700 1.000 126.82000 C ? C 1 29 1
1905 ATOM 1607 C . GLU C 51 ? 83.14000 18.59800 -2.51900 1.000 126.82000 C ? C 1 29 1
1906 ATOM 1608 O . GLU C 51 ? 82.37200 18.37700 -3.45200 1.000 126.82000 O ? C 1 29 1
1907 ATOM 1609 CB . GLU C 51 ? 81.98300 19.04200 -0.36600 1.000 60.80000 C ? C 1 29 1
1908 ATOM 1610 CG . GLU C 51 ? 81.64000 18.62800 1.05000 1.000 60.80000 C ? C 1 29 1
1909 ATOM 1611 CD . GLU C 51 ? 80.14300 18.46300 1.26800 1.000 60.80000 C ? C 1 29 1
1910 ATOM 1612 OE1 . GLU C 51 ? 79.40300 19.48200 1.23300 1.000 60.80000 O ? C 1 29 1
1911 ATOM 1613 OE2 . GLU C 51 ? 79.71200 17.30700 1.47700 1.000 60.80000 O ? C 1 29 1
1912 ATOM 1614 N . ARG C 52 ? 84.24800 19.32600 -2.64100 1.000 129.29000 N ? C 1 30 1
1913 ATOM 1615 CA . ARG C 52 ? 84.67100 19.95300 -3.89700 1.000 129.29000 C ? C 1 30 1
1914 ATOM 1616 C . ARG C 52 ? 84.23800 19.23600 -5.17400 1.000 129.29000 C ? C 1 30 1
1915 ATOM 1617 O . ARG C 52 ? 83.85000 19.88100 -6.15100 1.000 129.29000 O ? C 1 30 1
1916 ATOM 1618 CB . ARG C 52 ? 86.19400 20.12500 -3.90900 1.000 168.73000 C ? C 1 30 1
1917 ATOM 1619 CG . ARG C 52 ? 86.74100 20.77000 -5.17600 1.000 168.73000 C ? C 1 30 1
1918 ATOM 1620 CD . ARG C 52 ? 87.47000 22.07100 -4.87500 1.000 168.73000 C ? C 1 30 1
1919 ATOM 1621 NE . ARG C 52 ? 86.97800 23.17200 -5.69900 1.000 168.73000 N ? C 1 30 1
1920 ATOM 1622 CZ . ARG C 52 ? 87.39300 24.43100 -5.59400 1.000 168.73000 C ? C 1 30 1
1921 ATOM 1623 NH1 . ARG C 52 ? 88.31400 24.75800 -4.69500 1.000 168.73000 N ? C 1 30 1
1922 ATOM 1624 NH2 . ARG C 52 ? 86.88300 25.36500 -6.38800 1.000 168.73000 N ? C 1 30 1
1923 ATOM 1625 N . GLY C 53 ? 84.31200 17.90900 -5.17400 1.000 179.08000 N ? C 1 31 1
1924 ATOM 1626 CA . GLY C 53 ? 83.91900 17.15800 -6.35300 1.000 179.08000 C ? C 1 31 1
1925 ATOM 1627 C . GLY C 53 ? 82.75600 16.22300 -6.09100 1.000 179.08000 C ? C 1 31 1
1926 ATOM 1628 O . GLY C 53 ? 82.95700 15.02600 -5.88600 1.000 179.08000 O ? C 1 31 1
1927 ATOM 1629 N . ALA C 54 ? 81.53900 16.76400 -6.10200 1.000 143.79000 N ? C 1 32 1
1928 ATOM 1630 CA . ALA C 54 ? 80.34600 15.96100 -5.85500 1.000 143.79000 C ? C 1 32 1
1929 ATOM 1631 C . ALA C 54 ? 79.06000 16.79100 -5.88600 1.000 143.79000 C ? C 1 32 1
1930 ATOM 1632 O . ALA C 54 ? 79.10300 18.02300 -5.90900 1.000 143.79000 O ? C 1 32 1
1931 ATOM 1633 CB . ALA C 54 ? 80.47100 15.25300 -4.50300 1.000 73.53000 C ? C 1 32 1
1932 ATOM 1634 N . PRO C 55 ? 77.89700 16.11300 -5.90600 1.000 68.30000 N ? C 1 33 1
1933 ATOM 1635 CA . PRO C 55 ? 76.55400 16.72000 -5.92900 1.000 68.30000 C ? C 1 33 1
1934 ATOM 1636 C . PRO C 55 ? 76.26300 17.68100 -4.76400 1.000 68.30000 C ? C 1 33 1
1935 ATOM 1637 O . PRO C 55 ? 75.13200 18.12800 -4.58100 1.000 68.30000 O ? C 1 33 1
1936 ATOM 1638 CB . PRO C 55 ? 75.61900 15.51200 -5.89000 1.000 70.99000 C ? C 1 33 1
1937 ATOM 1639 CG . PRO C 55 ? 76.44700 14.36600 -6.41000 1.000 70.99000 C ? C 1 33 1
1938 ATOM 1640 CD . PRO C 55 ? 77.83300 14.63800 -5.95200 1.000 70.99000 C ? C 1 33 1
1939 ATOM 1641 N . GLY C 56 ? 77.29400 18.00100 -3.99100 1.000 45.12000 N ? C 1 34 1
1940 ATOM 1642 CA . GLY C 56 ? 77.11800 18.86500 -2.84300 1.000 45.12000 C ? C 1 34 1
1941 ATOM 1643 C . GLY C 56 ? 77.15700 20.35600 -3.07300 1.000 45.12000 C ? C 1 34 1
1942 ATOM 1644 O . GLY C 56 ? 77.65100 20.83800 -4.08800 1.000 45.12000 O ? C 1 34 1
1943 ATOM 1645 N . ALA C 57 ? 76.64000 21.07700 -2.08100 1.000 117.24000 N ? C 1 35 1
1944 ATOM 1646 CA . ALA C 57 ? 76.57000 22.53000 -2.09200 1.000 117.24000 C ? C 1 35 1
1945 ATOM 1647 C . ALA C 57 ? 77.93300 23.19900 -2.24100 1.000 117.24000 C ? C 1 35 1
1946 ATOM 1648 O . ALA C 57 ? 78.94500 22.53900 -2.48100 1.000 117.24000 O ? C 1 35 1
1947 ATOM 1649 CB . ALA C 57 ? 75.88300 23.02200 -0.81800 1.000 121.38000 C ? C 1 35 1
1948 ATOM 1650 N . GLN C 58 ? 77.93700 24.51900 -2.08200 1.000 140.52000 N ? C 1 36 1
1949 ATOM 1651 CA . GLN C 58 ? 79.13600 25.33700 -2.21700 1.000 140.52000 C ? C 1 36 1
1950 ATOM 1652 C . GLN C 58 ? 80.30300 24.97500 -1.30800 1.000 140.52000 C ? C 1 36 1
1951 ATOM 1653 O . GLN C 58 ? 81.32200 25.66700 -1.31200 1.000 140.52000 O ? C 1 36 1
1952 ATOM 1654 CB . GLN C 58 ? 78.78300 26.81200 -2.01600 1.000 150.59000 C ? C 1 36 1
1953 ATOM 1655 CG . GLN C 58 ? 79.68000 27.77500 -2.77300 1.000 150.59000 C ? C 1 36 1
1954 ATOM 1656 CD . GLN C 58 ? 79.25600 29.22100 -2.59700 1.000 150.59000 C ? C 1 36 1
1955 ATOM 1657 OE1 . GLN C 58 ? 78.30500 29.68100 -3.22800 1.000 150.59000 O ? C 1 36 1
1956 ATOM 1658 NE2 . GLN C 58 ? 79.96100 29.94500 -1.73300 1.000 150.59000 N ? C 1 36 1
1957 ATOM 1659 N . LEU C 59 ? 80.16900 23.91000 -0.52200 1.000 53.50000 N ? C 1 37 1
1958 ATOM 1660 CA . LEU C 59 ? 81.26900 23.49400 0.34800 1.000 53.50000 C ? C 1 37 1
1959 ATOM 1661 C . LEU C 59 ? 82.34200 22.94300 -0.58700 1.000 53.50000 C ? C 1 37 1
1960 ATOM 1662 O . LEU C 59 ? 82.98800 21.93300 -0.32200 1.000 53.50000 O ? C 1 37 1
1961 ATOM 1663 CB . LEU C 59 ? 80.79800 22.41700 1.33400 1.000 51.11000 C ? C 1 37 1
1962 ATOM 1664 CG . LEU C 59 ? 80.09700 22.93100 2.59900 1.000 51.11000 C ? C 1 37 1
1963 ATOM 1665 CD1 . LEU C 59 ? 79.84200 21.77200 3.54400 1.000 51.11000 C ? C 1 37 1
1964 ATOM 1666 CD2 . LEU C 59 ? 80.94500 23.99900 3.27400 1.000 51.11000 C ? C 1 37 1
1965 ATOM 1667 N . ILE C 60 ? 82.49900 23.64200 -1.70200 1.000 72.69000 N ? C 1 38 1
1966 ATOM 1668 CA . ILE C 60 ? 83.44400 23.29400 -2.74300 1.000 72.69000 C ? C 1 38 1
1967 ATOM 1669 C . ILE C 60 ? 84.45000 24.42800 -2.90200 1.000 72.69000 C ? C 1 38 1
1968 ATOM 1670 O . ILE C 60 ? 85.21300 24.46700 -3.86500 1.000 72.69000 O ? C 1 38 1
1969 ATOM 1671 CB . ILE C 60 ? 82.70500 23.06900 -4.08800 1.000 97.34000 C ? C 1 38 1
1970 ATOM 1672 CG1 . ILE C 60 ? 82.18800 24.40200 -4.63800 1.000 97.34000 C ? C 1 38 1
1971 ATOM 1673 CG2 . ILE C 60 ? 81.52400 22.12700 -3.88300 1.000 97.34000 C ? C 1 38 1
1972 ATOM 1674 N . THR C 61 ? 84.44100 25.35400 -1.95100 1.000 95.17000 N ? C 1 39 1
1973 ATOM 1675 CA . THR C 61 ? 85.35500 26.48800 -1.98100 1.000 95.17000 C ? C 1 39 1
1974 ATOM 1676 C . THR C 61 ? 85.85200 26.76000 -0.57400 1.000 95.17000 C ? C 1 39 1
1975 ATOM 1677 O . THR C 61 ? 85.06100 26.86500 0.36300 1.000 95.17000 O ? C 1 39 1
1976 ATOM 1678 CB . THR C 61 ? 84.65900 27.74700 -2.51700 1.000 69.34000 C ? C 1 39 1
1977 ATOM 1679 OG1 . THR C 61 ? 83.83900 27.38800 -3.63000 1.000 69.34000 O ? C 1 39 1
1978 ATOM 1680 CG2 . THR C 61 ? 85.67300 28.77500 -2.97400 1.000 69.34000 C ? C 1 39 1
1979 ATOM 1681 N . TYR C 62 ? 87.16600 26.86200 -0.42900 1.000 150.22000 N ? C 1 40 1
1980 ATOM 1682 CA . TYR C 62 ? 87.76600 27.11700 0.87000 1.000 150.22000 C ? C 1 40 1
1981 ATOM 1683 C . TYR C 62 ? 87.20200 28.37700 1.52400 1.000 150.22000 C ? C 1 40 1
1982 ATOM 1684 O . TYR C 62 ? 86.80700 28.34900 2.69000 1.000 150.22000 O ? C 1 40 1
1983 ATOM 1685 CB . TYR C 62 ? 89.28400 27.22800 0.73000 1.000 155.48000 C ? C 1 40 1
1984 ATOM 1686 CG . TYR C 62 ? 89.94400 25.91600 0.38300 1.000 155.48000 C ? C 1 40 1
1985 ATOM 1687 CD1 . TYR C 62 ? 89.87800 24.83100 1.25700 1.000 155.48000 C ? C 1 40 1
1986 ATOM 1688 CD2 . TYR C 62 ? 90.62800 25.75400 -0.81900 1.000 155.48000 C ? C 1 40 1
1987 ATOM 1689 CE1 . TYR C 62 ? 90.47800 23.61500 0.94400 1.000 155.48000 C ? C 1 40 1
1988 ATOM 1690 CE2 . TYR C 62 ? 91.23300 24.53900 -1.14300 1.000 155.48000 C ? C 1 40 1
1989 ATOM 1691 CZ . TYR C 62 ? 91.15300 23.47400 -0.25600 1.000 155.48000 C ? C 1 40 1
1990 ATOM 1692 OH . TYR C 62 ? 91.74700 22.27200 -0.56500 1.000 155.48000 O ? C 1 40 1
1991 ATOM 1693 N . PRO C 63 ? 87.14900 29.49900 0.78100 1.000 95.31000 N ? C 1 41 1
1992 ATOM 1694 CA . PRO C 63 ? 86.62000 30.75400 1.33700 1.000 95.31000 C ? C 1 41 1
1993 ATOM 1695 C . PRO C 63 ? 85.14100 30.67100 1.70300 1.000 95.31000 C ? C 1 41 1
1994 ATOM 1696 O . PRO C 63 ? 84.57100 31.62100 2.25200 1.000 95.31000 O ? C 1 41 1
1995 ATOM 1697 CB . PRO C 63 ? 86.86800 31.78500 0.23200 1.000 123.82000 C ? C 1 41 1
1996 ATOM 1698 CG . PRO C 63 ? 87.81500 31.12800 -0.73000 1.000 123.82000 C ? C 1 41 1
1997 ATOM 1699 CD . PRO C 63 ? 87.58900 29.65800 -0.61500 1.000 123.82000 C ? C 1 41 1
1998 ATOM 1700 N . ARG C 64 ? 84.53000 29.53100 1.39000 1.000 75.24000 N ? C 1 42 1
1999 ATOM 1701 CA . ARG C 64 ? 83.11800 29.29200 1.66800 1.000 75.24000 C ? C 1 42 1
2000 ATOM 1702 C . ARG C 64 ? 82.97500 28.36200 2.86100 1.000 75.24000 C ? C 1 42 1
2001 ATOM 1703 O . ARG C 64 ? 82.09400 28.54300 3.69300 1.000 75.24000 O ? C 1 42 1
2002 ATOM 1704 CB . ARG C 64 ? 82.43500 28.67400 0.44300 1.000 94.52000 C ? C 1 42 1
2003 ATOM 1705 N . ALA C 65 ? 83.84500 27.36300 2.93900 1.000 82.72000 N ? C 1 43 1
2004 ATOM 1706 CA . ALA C 65 ? 83.80600 26.42500 4.04900 1.000 82.72000 C ? C 1 43 1
2005 ATOM 1707 C . ALA C 65 ? 83.98000 27.19100 5.35700 1.000 82.72000 C ? C 1 43 1
2006 ATOM 1708 O . ALA C 65 ? 83.36100 26.85100 6.36300 1.000 82.72000 O ? C 1 43 1
2007 ATOM 1709 CB . ALA C 65 ? 84.90600 25.38100 3.89800 1.000 6.52000 C ? C 1 43 1
2008 ATOM 1710 N . LEU C 66 ? 84.81900 28.22600 5.33400 1.000 91.34000 N ? C 1 44 1
2009 ATOM 1711 CA . LEU C 66 ? 85.07500 29.05600 6.51400 1.000 91.34000 C ? C 1 44 1
2010 ATOM 1712 C . LEU C 66 ? 83.77100 29.49200 7.16100 1.000 91.34000 C ? C 1 44 1
2011 ATOM 1713 O . LEU C 66 ? 83.42600 29.05500 8.26000 1.000 91.34000 O ? C 1 44 1
2012 ATOM 1714 CB . LEU C 66 ? 85.84400 30.31600 6.12600 1.000 76.69000 C ? C 1 44 1
2013 ATOM 1715 CG . LEU C 66 ? 87.34600 30.26600 5.87400 1.000 76.69000 C ? C 1 44 1
2014 ATOM 1716 CD1 . LEU C 66 ? 87.92000 31.65500 6.12600 1.000 76.69000 C ? C 1 44 1
2015 ATOM 1717 CD2 . LEU C 66 ? 88.00500 29.23900 6.76900 1.000 76.69000 C ? C 1 44 1
2016 ATOM 1718 N . TRP C 67 ? 83.06200 30.37500 6.46400 1.000 77.07000 N ? C 1 45 1
2017 ATOM 1719 CA . TRP C 67 ? 81.79000 30.90400 6.92900 1.000 77.07000 C ? C 1 45 1
2018 ATOM 1720 C . TRP C 67 ? 80.88300 29.76000 7.36500 1.000 77.07000 C ? C 1 45 1
2019 ATOM 1721 O . TRP C 67 ? 79.94700 29.96600 8.13100 1.000 77.07000 O ? C 1 45 1
2020 ATOM 1722 CB . TRP C 67 ? 81.13800 31.73700 5.81200 1.000 62.98000 C ? C 1 45 1
2021 ATOM 1723 CG . TRP C 67 ? 79.67800 32.03500 6.00000 1.000 62.98000 C ? C 1 45 1
2022 ATOM 1724 CD1 . TRP C 67 ? 78.64600 31.52400 5.27300 1.000 62.98000 C ? C 1 45 1
2023 ATOM 1725 CD2 . TRP C 67 ? 79.08400 32.90400 6.98100 1.000 62.98000 C ? C 1 45 1
2024 ATOM 1726 NE1 . TRP C 67 ? 77.44600 32.01300 5.73600 1.000 62.98000 N ? C 1 45 1
2025 ATOM 1727 CE2 . TRP C 67 ? 77.68300 32.86200 6.78300 1.000 62.98000 C ? C 1 45 1
2026 ATOM 1728 CE3 . TRP C 67 ? 79.59800 33.71200 8.00600 1.000 62.98000 C ? C 1 45 1
2027 ATOM 1729 CZ2 . TRP C 67 ? 76.78700 33.59600 7.57200 1.000 62.98000 C ? C 1 45 1
2028 ATOM 1730 CZ3 . TRP C 67 ? 78.70400 34.44400 8.79300 1.000 62.98000 C ? C 1 45 1
2029 ATOM 1731 CH2 . TRP C 67 ? 77.31300 34.37800 8.56800 1.000 62.98000 C ? C 1 45 1
2030 ATOM 1732 N . TRP C 68 ? 81.16800 28.55200 6.88800 1.000 53.26000 N ? C 1 46 1
2031 ATOM 1733 CA . TRP C 68 ? 80.36700 27.38700 7.26100 1.000 53.26000 C ? C 1 46 1
2032 ATOM 1734 C . TRP C 68 ? 80.84300 26.84900 8.59300 1.000 53.26000 C ? C 1 46 1
2033 ATOM 1735 O . TRP C 68 ? 80.04100 26.47100 9.44500 1.000 53.26000 O ? C 1 46 1
2034 ATOM 1736 CB . TRP C 68 ? 80.49100 26.27600 6.23000 1.000 29.25000 C ? C 1 46 1
2035 ATOM 1737 CG . TRP C 68 ? 80.00600 24.97200 6.75200 1.000 29.25000 C ? C 1 46 1
2036 ATOM 1738 CD1 . TRP C 68 ? 78.70900 24.60200 6.94300 1.000 29.25000 C ? C 1 46 1
2037 ATOM 1739 CD2 . TRP C 68 ? 80.80600 23.85800 7.14500 1.000 29.25000 C ? C 1 46 1
2038 ATOM 1740 NE1 . TRP C 68 ? 78.64900 23.32300 7.42900 1.000 29.25000 N ? C 1 46 1
2039 ATOM 1741 CE2 . TRP C 68 ? 79.92400 22.83900 7.56300 1.000 29.25000 C ? C 1 46 1
2040 ATOM 1742 CE3 . TRP C 68 ? 82.18100 23.61900 7.18200 1.000 29.25000 C ? C 1 46 1
2041 ATOM 1743 CZ2 . TRP C 68 ? 80.37400 21.59200 8.01800 1.000 29.25000 C ? C 1 46 1
2042 ATOM 1744 CZ3 . TRP C 68 ? 82.63200 22.38000 7.63100 1.000 29.25000 C ? C 1 46 1
2043 ATOM 1745 CH2 . TRP C 68 ? 81.73000 21.38100 8.04300 1.000 29.25000 C ? C 1 46 1
2044 ATOM 1746 N . SER C 69 ? 82.16000 26.79600 8.75100 1.000 69.62000 N ? C 1 47 1
2045 ATOM 1747 CA . SER C 69 ? 82.76500 26.32300 9.98400 1.000 69.62000 C ? C 1 47 1
2046 ATOM 1748 C . SER C 69 ? 82.22900 27.19300 11.10700 1.000 69.62000 C ? C 1 47 1
2047 ATOM 1749 O . SER C 69 ? 81.79800 26.69500 12.14200 1.000 69.62000 O ? C 1 47 1
2048 ATOM 1750 CB . SER C 69 ? 84.28900 26.45300 9.91100 1.000 83.47000 C ? C 1 47 1
2049 ATOM 1751 OG . SER C 69 ? 84.86100 25.39900 9.15300 1.000 83.47000 O ? C 1 47 1
2050 ATOM 1752 N . VAL C 70 ? 82.24800 28.50000 10.87800 1.000 35.37000 N ? C 1 48 1
2051 ATOM 1753 CA . VAL C 70 ? 81.76800 29.45900 11.86200 1.000 35.37000 C ? C 1 48 1
2052 ATOM 1754 C . VAL C 70 ? 80.30500 29.24400 12.24500 1.000 35.37000 C ? C 1 48 1
2053 ATOM 1755 O . VAL C 70 ? 79.99100 29.09300 13.42200 1.000 35.37000 O ? C 1 48 1
2054 ATOM 1756 CB . VAL C 70 ? 81.93900 30.90700 11.35000 1.000 24.78000 C ? C 1 48 1
2055 ATOM 1757 CG1 . VAL C 70 ? 81.38000 31.89200 12.37000 1.000 24.78000 C ? C 1 48 1
2056 ATOM 1758 CG2 . VAL C 70 ? 83.40800 31.18700 11.07200 1.000 24.78000 C ? C 1 48 1
2057 ATOM 1759 N . GLU C 71 ? 79.41200 29.24400 11.25800 1.000 74.08000 N ? C 1 49 1
2058 ATOM 1760 CA . GLU C 71 ? 77.98600 29.04900 11.52300 1.000 74.08000 C ? C 1 49 1
2059 ATOM 1761 C . GLU C 71 ? 77.79900 27.72700 12.25200 1.000 74.08000 C ? C 1 49 1
2060 ATOM 1762 O . GLU C 71 ? 77.09500 27.65100 13.25800 1.000 74.08000 O ? C 1 49 1
2061 ATOM 1763 CB . GLU C 71 ? 77.17800 29.04500 10.21300 1.000 51.97000 C ? C 1 49 1
2062 ATOM 1764 N . THR C 72 ? 78.45100 26.68800 11.74500 1.000 56.61000 N ? C 1 50 1
2063 ATOM 1765 CA . THR C 72 ? 78.36300 25.36300 12.34500 1.000 56.61000 C ? C 1 50 1
2064 ATOM 1766 C . THR C 72 ? 78.86600 25.38100 13.78700 1.000 56.61000 C ? C 1 50 1
2065 ATOM 1767 O . THR C 72 ? 78.18000 24.92500 14.70400 1.000 56.61000 O ? C 1 50 1
2066 ATOM 1768 CB . THR C 72 ? 79.20200 24.33400 11.55200 1.000 84.25000 C ? C 1 50 1
2067 ATOM 1769 OG1 . THR C 72 ? 78.74000 24.27300 10.19500 1.000 84.25000 O ? C 1 50 1
2068 ATOM 1770 CG2 . THR C 72 ? 79.09200 22.95400 12.19100 1.000 84.25000 C ? C 1 50 1
2069 ATOM 1771 N . ALA C 73 ? 80.07500 25.90700 13.96500 1.000 56.71000 N ? C 1 51 1
2070 ATOM 1772 CA . ALA C 73 ? 80.72000 25.99800 15.27000 1.000 56.71000 C ? C 1 51 1
2071 ATOM 1773 C . ALA C 73 ? 79.88000 26.78200 16.26600 1.000 56.71000 C ? C 1 51 1
2072 ATOM 1774 O . ALA C 73 ? 79.82100 26.44000 17.43500 1.000 56.71000 O ? C 1 51 1
2073 ATOM 1775 CB . ALA C 73 ? 82.08700 26.64500 15.12400 1.000 67.97000 C ? C 1 51 1
2074 ATOM 1776 N . THR C 74 ? 79.24300 27.84700 15.81000 1.000 7.07000 N ? C 1 52 1
2075 ATOM 1777 CA . THR C 74 ? 78.40900 28.63900 16.68700 1.000 7.07000 C ? C 1 52 1
2076 ATOM 1778 C . THR C 74 ? 77.11300 27.87900 16.82000 1.000 7.07000 C ? C 1 52 1
2077 ATOM 1779 O . THR C 74 ? 76.30100 28.16500 17.70700 1.000 7.07000 O ? C 1 52 1
2078 ATOM 1780 CB . THR C 74 ? 78.06400 29.99000 16.06700 1.000 23.63000 C ? C 1 52 1
2079 ATOM 1781 OG1 . THR C 74 ? 79.24300 30.57700 15.51900 1.000 23.63000 O ? C 1 52 1
2080 ATOM 1782 CG2 . THR C 74 ? 77.46600 30.91400 17.10300 1.000 23.63000 C ? C 1 52 1
2081 ATOM 1783 N . THR C 75 ? 76.93600 26.90500 15.92800 1.000 65.21000 N ? C 1 53 1
2082 ATOM 1784 CA . THR C 75 ? 75.72900 26.08400 15.83700 1.000 65.21000 C ? C 1 53 1
2083 ATOM 1785 C . THR C 75 ? 74.52000 26.99600 15.71200 1.000 65.21000 C ? C 1 53 1
2084 ATOM 1786 O . THR C 75 ? 73.75900 27.20900 16.64800 1.000 65.21000 O ? C 1 53 1
2085 ATOM 1787 CB . THR C 75 ? 75.54600 25.11700 17.03600 1.000 51.91000 C ? C 1 53 1
2086 ATOM 1788 OG1 . THR C 75 ? 74.21700 25.24100 17.55900 1.000 51.91000 O ? C 1 53 1
2087 ATOM 1789 CG2 . THR C 75 ? 76.55900 25.38900 18.11600 1.000 51.91000 C ? C 1 53 1
2088 ATOM 1790 N . VAL C 76 ? 74.38500 27.55800 14.52300 1.000 149.65000 N ? C 1 54 1
2089 ATOM 1791 CA . VAL C 76 ? 73.29800 28.45400 14.20200 1.000 149.65000 C ? C 1 54 1
2090 ATOM 1792 C . VAL C 76 ? 72.60500 27.82300 12.99900 1.000 149.65000 C ? C 1 54 1
2091 ATOM 1793 O . VAL C 76 ? 71.41300 28.02500 12.76800 1.000 149.65000 O ? C 1 54 1
2092 ATOM 1794 CB . VAL C 76 ? 73.84700 29.84300 13.84500 1.000 43.98000 C ? C 1 54 1
2093 ATOM 1795 CG1 . VAL C 76 ? 72.74100 30.85000 13.83300 1.000 43.98000 C ? C 1 54 1
2094 ATOM 1796 CG2 . VAL C 76 ? 74.90700 30.25400 14.85400 1.000 43.98000 C ? C 1 54 1
2095 ATOM 1797 N . GLY C 77 ? 73.37900 27.03600 12.25300 1.000 161.60000 N ? C 1 55 1
2096 ATOM 1798 CA . GLY C 77 ? 72.87500 26.34200 11.07900 1.000 161.60000 C ? C 1 55 1
2097 ATOM 1799 C . GLY C 77 ? 71.95700 27.17000 10.20900 1.000 161.60000 C ? C 1 55 1
2098 ATOM 1800 O . GLY C 77 ? 70.74100 26.99600 10.24300 1.000 161.60000 O ? C 1 55 1
2099 ATOM 1801 N . TYR C 78 ? 72.53700 28.07100 9.42300 1.000 80.00000 N ? C 1 56 1
2100 ATOM 1802 CA . TYR C 78 ? 71.74000 28.92300 8.55800 1.000 80.00000 C ? C 1 56 1
2101 ATOM 1803 C . TYR C 78 ? 71.01500 28.06900 7.55400 1.000 80.00000 C ? C 1 56 1
2102 ATOM 1804 O . TYR C 78 ? 69.87200 28.34500 7.22400 1.000 80.00000 O ? C 1 56 1
2103 ATOM 1805 CB . TYR C 78 ? 72.62400 29.94000 7.83200 1.000 45.30000 C ? C 1 56 1
2104 ATOM 1806 CG . TYR C 78 ? 72.70500 31.25300 8.55400 1.000 45.30000 C ? C 1 56 1
2105 ATOM 1807 CD1 . TYR C 78 ? 71.55200 31.86500 9.05400 1.000 45.30000 C ? C 1 56 1
2106 ATOM 1808 CD2 . TYR C 78 ? 73.93700 31.85600 8.80100 1.000 45.30000 C ? C 1 56 1
2107 ATOM 1809 CE1 . TYR C 78 ? 71.62100 33.05400 9.79600 1.000 45.30000 C ? C 1 56 1
2108 ATOM 1810 CE2 . TYR C 78 ? 74.02700 33.05000 9.54300 1.000 45.30000 C ? C 1 56 1
2109 ATOM 1811 CZ . TYR C 78 ? 72.86500 33.64500 10.04000 1.000 45.30000 C ? C 1 56 1
2110 ATOM 1812 OH . TYR C 78 ? 72.95400 34.82200 10.76600 1.000 45.30000 O ? C 1 56 1
2111 ATOM 1813 N . GLY C 79 ? 71.68500 27.01800 7.09300 1.000 74.91000 N ? C 1 57 1
2112 ATOM 1814 CA . GLY C 79 ? 71.09700 26.13700 6.10300 1.000 74.91000 C ? C 1 57 1
2113 ATOM 1815 C . GLY C 79 ? 71.61200 26.51900 4.72800 1.000 74.91000 C ? C 1 57 1
2114 ATOM 1816 O . GLY C 79 ? 71.54900 25.74000 3.77600 1.000 74.91000 O ? C 1 57 1
2115 ATOM 1817 N . ASP C 80 ? 72.12400 27.74100 4.63900 1.000 58.01000 N ? C 1 58 1
2116 ATOM 1818 CA . ASP C 80 ? 72.68600 28.27700 3.41000 1.000 58.01000 C ? C 1 58 1
2117 ATOM 1819 C . ASP C 80 ? 73.79100 27.35700 2.89100 1.000 58.01000 C ? C 1 58 1
2118 ATOM 1820 O . ASP C 80 ? 74.09500 27.35400 1.70000 1.000 58.01000 O ? C 1 58 1
2119 ATOM 1821 CB . ASP C 80 ? 73.26200 29.66700 3.67700 1.000 67.60000 C ? C 1 58 1
2120 ATOM 1822 CG . ASP C 80 ? 74.65900 29.61700 4.27400 1.000 67.60000 C ? C 1 58 1
2121 ATOM 1823 OD1 . ASP C 80 ? 74.81300 29.24400 5.46800 1.000 67.60000 O ? C 1 58 1
2122 ATOM 1824 OD2 . ASP C 80 ? 75.60900 29.95300 3.53600 1.000 67.60000 O ? C 1 58 1
2123 ATOM 1825 N . LEU C 81 ? 74.39000 26.58400 3.79800 1.000 75.99000 N ? C 1 59 1
2124 ATOM 1826 CA . LEU C 81 ? 75.46600 25.65700 3.44600 1.000 75.99000 C ? C 1 59 1
2125 ATOM 1827 C . LEU C 81 ? 75.55200 24.48500 4.42100 1.000 75.99000 C ? C 1 59 1
2126 ATOM 1828 O . LEU C 81 ? 75.27800 24.63700 5.61600 1.000 75.99000 O ? C 1 59 1
2127 ATOM 1829 CB . LEU C 81 ? 76.81500 26.38800 3.43100 1.000 49.21000 C ? C 1 59 1
2128 ATOM 1830 CG . LEU C 81 ? 77.03900 27.54700 2.45300 1.000 49.21000 C ? C 1 59 1
2129 ATOM 1831 CD1 . LEU C 81 ? 78.43100 28.09800 2.62900 1.000 49.21000 C ? C 1 59 1
2130 ATOM 1832 CD2 . LEU C 81 ? 76.85800 27.07000 1.03900 1.000 49.21000 C ? C 1 59 1
2131 ATOM 1833 N . TYR C 82 ? 75.93400 23.32200 3.89000 1.000 38.98000 N ? C 1 60 1
2132 ATOM 1834 CA . TYR C 82 ? 76.10300 22.09600 4.67400 1.000 38.98000 C ? C 1 60 1
2133 ATOM 1835 C . TYR C 82 ? 76.73600 20.95000 3.87800 1.000 38.98000 C ? C 1 60 1
2134 ATOM 1836 O . TYR C 82 ? 76.64500 20.89600 2.65500 1.000 38.98000 O ? C 1 60 1
2135 ATOM 1837 CB . TYR C 82 ? 74.76800 21.63300 5.25000 1.000 100.23000 C ? C 1 60 1
2136 ATOM 1838 CG . TYR C 82 ? 73.67800 21.44000 4.23200 1.000 100.23000 C ? C 1 60 1
2137 ATOM 1839 CD1 . TYR C 82 ? 73.04900 22.53300 3.64600 1.000 100.23000 C ? C 1 60 1
2138 ATOM 1840 CD2 . TYR C 82 ? 73.23400 20.16500 3.89800 1.000 100.23000 C ? C 1 60 1
2139 ATOM 1841 CE1 . TYR C 82 ? 71.99900 22.36500 2.75700 1.000 100.23000 C ? C 1 60 1
2140 ATOM 1842 CE2 . TYR C 82 ? 72.18500 19.98400 3.01100 1.000 100.23000 C ? C 1 60 1
2141 ATOM 1843 CZ . TYR C 82 ? 71.56900 21.08800 2.44600 1.000 100.23000 C ? C 1 60 1
2142 ATOM 1844 OH . TYR C 82 ? 70.50900 20.91700 1.58500 1.000 100.23000 O ? C 1 60 1
2143 ATOM 1845 N . PRO C 83 ? 77.40600 20.02100 4.56900 1.000 50.31000 N ? C 1 61 1
2144 ATOM 1846 CA . PRO C 83 ? 78.02700 18.91100 3.84900 1.000 50.31000 C ? C 1 61 1
2145 ATOM 1847 C . PRO C 83 ? 77.04300 17.82400 3.42800 1.000 50.31000 C ? C 1 61 1
2146 ATOM 1848 O . PRO C 83 ? 75.99700 17.63000 4.05400 1.000 50.31000 O ? C 1 61 1
2147 ATOM 1849 CB . PRO C 83 ? 79.06800 18.39000 4.83200 1.000 85.79000 C ? C 1 61 1
2148 ATOM 1850 CG . PRO C 83 ? 78.48600 18.68900 6.16400 1.000 85.79000 C ? C 1 61 1
2149 ATOM 1851 CD . PRO C 83 ? 77.65100 19.94100 6.01900 1.000 85.79000 C ? C 1 61 1
2150 ATOM 1852 N . VAL C 84 ? 77.39500 17.12500 2.35300 1.000 72.85000 N ? C 1 62 1
2151 ATOM 1853 CA . VAL C 84 ? 76.58500 16.03900 1.82000 1.000 72.85000 C ? C 1 62 1
2152 ATOM 1854 C . VAL C 84 ? 77.48800 14.83200 1.67000 1.000 72.85000 C ? C 1 62 1
2153 ATOM 1855 O . VAL C 84 ? 77.02300 13.71100 1.48100 1.000 72.85000 O ? C 1 62 1
2154 ATOM 1856 CB . VAL C 84 ? 76.00700 16.38000 0.44300 1.000 52.28000 C ? C 1 62 1
2155 ATOM 1857 CG1 . VAL C 84 ? 74.71000 15.61400 0.23400 1.000 52.28000 C ? C 1 62 1
2156 ATOM 1858 CG2 . VAL C 84 ? 75.78200 17.88100 0.32200 1.000 52.28000 C ? C 1 62 1
2157 ATOM 1859 N . THR C 85 ? 78.79000 15.08200 1.73900 1.000 92.04000 N ? C 1 63 1
2158 ATOM 1860 CA . THR C 85 ? 79.78400 14.02800 1.64500 1.000 92.04000 C ? C 1 63 1
2159 ATOM 1861 C . THR C 85 ? 79.79700 13.34200 3.00000 1.000 92.04000 C ? C 1 63 1
2160 ATOM 1862 O . THR C 85 ? 79.79600 14.01800 4.02700 1.000 92.04000 O ? C 1 63 1
2161 ATOM 1863 CB . THR C 85 ? 81.18400 14.60100 1.40400 1.000 90.13000 C ? C 1 63 1
2162 ATOM 1864 OG1 . THR C 85 ? 81.10000 15.73400 0.53200 1.000 90.13000 O ? C 1 63 1
2163 ATOM 1865 CG2 . THR C 85 ? 82.09100 13.53600 0.80000 1.000 90.13000 C ? C 1 63 1
2164 ATOM 1866 N . LEU C 86 ? 79.80800 12.01300 3.01800 1.000 123.13000 N ? C 1 64 1
2165 ATOM 1867 CA . LEU C 86 ? 79.82700 11.30100 4.29100 1.000 123.13000 C ? C 1 64 1
2166 ATOM 1868 C . LEU C 86 ? 80.90600 11.90800 5.18300 1.000 123.13000 C ? C 1 64 1
2167 ATOM 1869 O . LEU C 86 ? 80.66000 12.23400 6.34500 1.000 123.13000 O ? C 1 64 1
2168 ATOM 1870 CB . LEU C 86 ? 80.11000 9.81500 4.07300 1.000 177.20000 C ? C 1 64 1
2169 ATOM 1871 CG . LEU C 86 ? 79.79000 8.92200 5.27500 1.000 177.20000 C ? C 1 64 1
2170 ATOM 1872 CD1 . LEU C 86 ? 78.28900 8.92800 5.52900 1.000 177.20000 C ? C 1 64 1
2171 ATOM 1873 CD2 . LEU C 86 ? 80.28800 7.50900 5.01600 1.000 177.20000 C ? C 1 64 1
2172 ATOM 1874 N . TRP C 87 ? 82.09900 12.06600 4.62000 1.000 105.09000 N ? C 1 65 1
2173 ATOM 1875 CA . TRP C 87 ? 83.22500 12.64500 5.34000 1.000 105.09000 C ? C 1 65 1
2174 ATOM 1876 C . TRP C 87 ? 82.91200 14.09300 5.70100 1.000 105.09000 C ? C 1 65 1
2175 ATOM 1877 O . TRP C 87 ? 83.00400 14.49100 6.86200 1.000 105.09000 O ? C 1 65 1
2176 ATOM 1878 CB . TRP C 87 ? 84.48600 12.58500 4.47200 1.000 201.42000 C ? C 1 65 1
2177 ATOM 1879 CG . TRP C 87 ? 85.35700 11.39200 4.74700 1.000 201.42000 C ? C 1 65 1
2178 ATOM 1880 CD1 . TRP C 87 ? 86.71400 11.32400 4.61300 1.000 201.42000 C ? C 1 65 1
2179 ATOM 1881 CD2 . TRP C 87 ? 84.93200 10.10200 5.21200 1.000 201.42000 C ? C 1 65 1
2180 ATOM 1882 NE1 . TRP C 87 ? 87.16100 10.07300 4.96600 1.000 201.42000 N ? C 1 65 1
2181 ATOM 1883 CE2 . TRP C 87 ? 86.09000 9.30400 5.33800 1.000 201.42000 C ? C 1 65 1
2182 ATOM 1884 CE3 . TRP C 87 ? 83.68700 9.54200 5.53500 1.000 201.42000 C ? C 1 65 1
2183 ATOM 1885 CZ2 . TRP C 87 ? 86.03900 7.97400 5.77400 1.000 201.42000 C ? C 1 65 1
2184 ATOM 1886 CZ3 . TRP C 87 ? 83.63700 8.22000 5.96900 1.000 201.42000 C ? C 1 65 1
2185 ATOM 1887 CH2 . TRP C 87 ? 84.80700 7.45300 6.08300 1.000 201.42000 C ? C 1 65 1
2186 ATOM 1888 N . GLY C 88 ? 82.54300 14.87900 4.69600 1.000 64.22000 N ? C 1 66 1
2187 ATOM 1889 CA . GLY C 88 ? 82.21300 16.26700 4.94100 1.000 64.22000 C ? C 1 66 1
2188 ATOM 1890 C . GLY C 88 ? 81.29000 16.39800 6.13500 1.000 64.22000 C ? C 1 66 1
2189 ATOM 1891 O . GLY C 88 ? 81.33700 17.40100 6.84400 1.000 64.22000 O ? C 1 66 1
2190 ATOM 1892 N . ARG C 89 ? 80.45500 15.38300 6.36000 1.000 96.43000 N ? C 1 67 1
2191 ATOM 1893 CA . ARG C 89 ? 79.51700 15.38500 7.48200 1.000 96.43000 C ? C 1 67 1
2192 ATOM 1894 C . ARG C 89 ? 80.27500 15.14800 8.77900 1.000 96.43000 C ? C 1 67 1
2193 ATOM 1895 O . ARG C 89 ? 79.90200 15.66000 9.83600 1.000 96.43000 O ? C 1 67 1
2194 ATOM 1896 CB . ARG C 89 ? 78.45100 14.30100 7.29600 1.000 108.14000 C ? C 1 67 1
2195 ATOM 1897 CG . ARG C 89 ? 77.67000 14.43400 5.99800 1.000 108.14000 C ? C 1 67 1
2196 ATOM 1898 CD . ARG C 89 ? 76.17400 14.26100 6.20600 1.000 108.14000 C ? C 1 67 1
2197 ATOM 1899 NE . ARG C 89 ? 75.40100 15.14300 5.33500 1.000 108.14000 N ? C 1 67 1
2198 ATOM 1900 CZ . ARG C 89 ? 74.30900 14.77300 4.67200 1.000 108.14000 C ? C 1 67 1
2199 ATOM 1901 NH1 . ARG C 89 ? 73.85100 13.53100 4.77800 1.000 108.14000 N ? C 1 67 1
2200 ATOM 1902 NH2 . ARG C 89 ? 73.67300 15.64600 3.90100 1.000 108.14000 N ? C 1 67 1
2201 ATOM 1903 N . CYS C 90 ? 81.34400 14.36600 8.69500 1.000 55.15000 N ? C 1 68 1
2202 ATOM 1904 CA . CYS C 90 ? 82.15500 14.09300 9.87000 1.000 55.15000 C ? C 1 68 1
2203 ATOM 1905 C . CYS C 90 ? 82.75100 15.41600 10.29100 1.000 55.15000 C ? C 1 68 1
2204 ATOM 1906 O . CYS C 90 ? 82.50500 15.89300 11.39700 1.000 55.15000 O ? C 1 68 1
2205 ATOM 1907 CB . CYS C 90 ? 83.26600 13.10000 9.54000 1.000 107.02000 C ? C 1 68 1
2206 ATOM 1908 SG . CYS C 90 ? 82.84000 11.38700 9.91000 1.000 107.02000 S ? C 1 68 1
2207 ATOM 1909 N . VAL C 91 ? 83.52000 16.01400 9.38800 1.000 42.16000 N ? C 1 69 1
2208 ATOM 1910 CA . VAL C 91 ? 84.15000 17.30200 9.64900 1.000 42.16000 C ? C 1 69 1
2209 ATOM 1911 C . VAL C 91 ? 83.14500 18.25400 10.30100 1.000 42.16000 C ? C 1 69 1
2210 ATOM 1912 O . VAL C 91 ? 83.50600 19.08100 11.14700 1.000 42.16000 O ? C 1 69 1
2211 ATOM 1913 CB . VAL C 91 ? 84.68600 17.93400 8.34300 1.000 51.75000 C ? C 1 69 1
2212 ATOM 1914 CG1 . VAL C 91 ? 85.34300 19.27900 8.62800 1.000 51.75000 C ? C 1 69 1
2213 ATOM 1915 CG2 . VAL C 91 ? 85.68400 16.99200 7.70000 1.000 51.75000 C ? C 1 69 1
2214 ATOM 1916 N . ALA C 92 ? 81.88100 18.12900 9.91100 1.000 43.91000 N ? C 1 70 1
2215 ATOM 1917 CA . ALA C 92 ? 80.84200 18.96800 10.48800 1.000 43.91000 C ? C 1 70 1
2216 ATOM 1918 C . ALA C 92 ? 80.74000 18.65500 11.98600 1.000 43.91000 C ? C 1 70 1
2217 ATOM 1919 O . ALA C 92 ? 80.91800 19.53500 12.83400 1.000 43.91000 O ? C 1 70 1
2218 ATOM 1920 CB . ALA C 92 ? 79.51500 18.70000 9.79900 1.000 82.86000 C ? C 1 70 1
2219 ATOM 1921 N . VAL C 93 ? 80.46500 17.39400 12.30200 1.000 47.04000 N ? C 1 71 1
2220 ATOM 1922 CA . VAL C 93 ? 80.34700 16.97100 13.68800 1.000 47.04000 C ? C 1 71 1
2221 ATOM 1923 C . VAL C 93 ? 81.48600 17.56400 14.50900 1.000 47.04000 C ? C 1 71 1
2222 ATOM 1924 O . VAL C 93 ? 81.26400 18.25300 15.50100 1.000 47.04000 O ? C 1 71 1
2223 ATOM 1925 CB . VAL C 93 ? 80.38700 15.43400 13.80200 1.000 54.67000 C ? C 1 71 1
2224 ATOM 1926 CG1 . VAL C 93 ? 81.07800 15.01700 15.09400 1.000 54.67000 C ? C 1 71 1
2225 ATOM 1927 CG2 . VAL C 93 ? 78.97600 14.88100 13.76100 1.000 54.67000 C ? C 1 71 1
2226 ATOM 1928 N . VAL C 94 ? 82.71000 17.29300 14.08600 1.000 44.26000 N ? C 1 72 1
2227 ATOM 1929 CA . VAL C 94 ? 83.87200 17.80900 14.78300 1.000 44.26000 C ? C 1 72 1
2228 ATOM 1930 C . VAL C 94 ? 83.75700 19.31000 14.99700 1.000 44.26000 C ? C 1 72 1
2229 ATOM 1931 O . VAL C 94 ? 83.67200 19.77500 16.13000 1.000 44.26000 O ? C 1 72 1
2230 ATOM 1932 CB . VAL C 94 ? 85.15900 17.53200 13.99300 1.000 42.81000 C ? C 1 72 1
2231 ATOM 1933 CG1 . VAL C 94 ? 86.24700 18.52900 14.39400 1.000 42.81000 C ? C 1 72 1
2232 ATOM 1934 CG2 . VAL C 94 ? 85.60700 16.09900 14.23400 1.000 42.81000 C ? C 1 72 1
2233 ATOM 1935 N . VAL C 95 ? 83.75200 20.06700 13.90500 1.000 45.50000 N ? C 1 73 1
2234 ATOM 1936 CA . VAL C 95 ? 83.66800 21.51400 14.01000 1.000 45.50000 C ? C 1 73 1
2235 ATOM 1937 C . VAL C 95 ? 82.48500 21.93900 14.87500 1.000 45.50000 C ? C 1 73 1
2236 ATOM 1938 O . VAL C 95 ? 82.39600 23.09300 15.30300 1.000 45.50000 O ? C 1 73 1
2237 ATOM 1939 CB . VAL C 95 ? 83.54900 22.16500 12.62300 1.000 63.71000 C ? C 1 73 1
2238 ATOM 1940 CG1 . VAL C 95 ? 82.28600 21.70700 11.95400 1.000 63.71000 C ? C 1 73 1
2239 ATOM 1941 CG2 . VAL C 95 ? 83.56700 23.68500 12.75000 1.000 63.71000 C ? C 1 73 1
2240 ATOM 1942 N . MET C 96 ? 81.57600 21.00800 15.13700 1.000 90.80000 N ? C 1 74 1
2241 ATOM 1943 CA . MET C 96 ? 80.42800 21.32300 15.96800 1.000 90.80000 C ? C 1 74 1
2242 ATOM 1944 C . MET C 96 ? 80.81300 21.27400 17.43500 1.000 90.80000 C ? C 1 74 1
2243 ATOM 1945 O . MET C 96 ? 80.81300 22.30200 18.10400 1.000 90.80000 O ? C 1 74 1
2244 ATOM 1946 CB . MET C 96 ? 79.29100 20.34900 15.71400 1.000 73.31000 C ? C 1 74 1
2245 ATOM 1947 CG . MET C 96 ? 78.10500 20.97800 15.04300 1.000 73.31000 C ? C 1 74 1
2246 ATOM 1948 SD . MET C 96 ? 77.53400 19.87100 13.78000 1.000 73.31000 S ? C 1 74 1
2247 ATOM 1949 CE . MET C 96 ? 75.86200 19.55800 14.31800 1.000 73.31000 C ? C 1 74 1
2248 ATOM 1950 N . VAL C 97 ? 81.14700 20.08800 17.93900 1.000 46.30000 N ? C 1 75 1
2249 ATOM 1951 CA . VAL C 97 ? 81.52200 19.96000 19.34300 1.000 46.30000 C ? C 1 75 1
2250 ATOM 1952 C . VAL C 97 ? 82.54800 21.02300 19.69400 1.000 46.30000 C ? C 1 75 1
2251 ATOM 1953 O . VAL C 97 ? 82.41600 21.70800 20.70000 1.000 46.30000 O ? C 1 75 1
2252 ATOM 1954 CB . VAL C 97 ? 82.09100 18.55100 19.66800 1.000 44.71000 C ? C 1 75 1
2253 ATOM 1955 CG1 . VAL C 97 ? 81.41300 17.51200 18.80200 1.000 44.71000 C ? C 1 75 1
2254 ATOM 1956 CG2 . VAL C 97 ? 83.60100 18.51400 19.47400 1.000 44.71000 C ? C 1 75 1
2255 ATOM 1957 N . ALA C 98 ? 83.55900 21.16700 18.84700 1.000 42.84000 N ? C 1 76 1
2256 ATOM 1958 CA . ALA C 98 ? 84.59800 22.16000 19.06300 1.000 42.84000 C ? C 1 76 1
2257 ATOM 1959 C . ALA C 98 ? 83.95000 23.42500 19.58800 1.000 42.84000 C ? C 1 76 1
2258 ATOM 1960 O . ALA C 98 ? 84.43600 24.03400 20.52700 1.000 42.84000 O ? C 1 76 1
2259 ATOM 1961 CB . ALA C 98 ? 85.31600 22.45500 17.76300 1.000 52.09000 C ? C 1 76 1
2260 ATOM 1962 N . GLY C 99 ? 82.83600 23.80700 18.98300 1.000 20.59000 N ? C 1 77 1
2261 ATOM 1963 CA . GLY C 99 ? 82.14000 25.00300 19.41400 1.000 20.59000 C ? C 1 77 1
2262 ATOM 1964 C . GLY C 99 ? 81.34300 24.82300 20.69400 1.000 20.59000 C ? C 1 77 1
2263 ATOM 1965 O . GLY C 99 ? 81.47000 25.63000 21.61700 1.000 20.59000 O ? C 1 77 1
2264 ATOM 1966 N . ILE C 100 ? 80.51200 23.78200 20.75700 1.000 86.18000 N ? C 1 78 1
2265 ATOM 1967 CA . ILE C 100 ? 79.70200 23.53100 21.94800 1.000 86.18000 C ? C 1 78 1
2266 ATOM 1968 C . ILE C 100 ? 80.63000 23.45300 23.14700 1.000 86.18000 C ? C 1 78 1
2267 ATOM 1969 O . ILE C 100 ? 80.29200 23.87700 24.25500 1.000 86.18000 O ? C 1 78 1
2268 ATOM 1970 CB . ILE C 100 ? 78.94200 22.18700 21.86300 1.000 93.27000 C ? C 1 78 1
2269 ATOM 1971 CG1 . ILE C 100 ? 78.32500 22.01100 20.48000 1.000 93.27000 C ? C 1 78 1
2270 ATOM 1972 CG2 . ILE C 100 ? 77.85500 22.13500 22.92800 1.000 93.27000 C ? C 1 78 1
2271 ATOM 1973 CD1 . ILE C 100 ? 77.70700 20.64900 20.26700 1.000 93.27000 C ? C 1 78 1
2272 ATOM 1974 N . THR C 101 ? 81.81500 22.91000 22.89600 1.000 38.86000 N ? C 1 79 1
2273 ATOM 1975 CA . THR C 101 ? 82.82900 22.72300 23.91100 1.000 38.86000 C ? C 1 79 1
2274 ATOM 1976 C . THR C 101 ? 83.67000 23.97100 24.12600 1.000 38.86000 C ? C 1 79 1
2275 ATOM 1977 O . THR C 101 ? 83.62500 24.56500 25.19300 1.000 38.86000 O ? C 1 79 1
2276 ATOM 1978 CB . THR C 101 ? 83.70600 21.52900 23.52500 1.000 31.16000 C ? C 1 79 1
2277 ATOM 1979 OG1 . THR C 101 ? 83.16700 20.34600 24.13300 1.000 31.16000 O ? C 1 79 1
2278 ATOM 1980 CG2 . THR C 101 ? 85.14800 21.74300 23.94700 1.000 31.16000 C ? C 1 79 1
2279 ATOM 1981 N . SER C 102 ? 84.43100 24.37900 23.12000 1.000 63.09000 N ? C 1 80 1
2280 ATOM 1982 CA . SER C 102 ? 85.26100 25.56800 23.26400 1.000 63.09000 C ? C 1 80 1
2281 ATOM 1983 C . SER C 102 ? 84.50400 26.69300 23.96900 1.000 63.09000 C ? C 1 80 1
2282 ATOM 1984 O . SER C 102 ? 85.08500 27.46000 24.73400 1.000 63.09000 O ? C 1 80 1
2283 ATOM 1985 CB . SER C 102 ? 85.74200 26.06100 21.89600 1.000 147.09000 C ? C 1 80 1
2284 ATOM 1986 OG . SER C 102 ? 85.49400 27.45000 21.73500 1.000 147.09000 O ? C 1 80 1
2285 ATOM 1987 N . PHE C 103 ? 83.20500 26.79100 23.71800 1.000 58.96000 N ? C 1 81 1
2286 ATOM 1988 CA . PHE C 103 ? 82.41500 27.84100 24.33900 1.000 58.96000 C ? C 1 81 1
2287 ATOM 1989 C . PHE C 103 ? 82.00000 27.47600 25.74900 1.000 58.96000 C ? C 1 81 1
2288 ATOM 1990 O . PHE C 103 ? 81.87000 28.34700 26.60300 1.000 58.96000 O ? C 1 81 1
2289 ATOM 1991 CB . PHE C 103 ? 81.18700 28.14900 23.48600 1.000 80.78000 C ? C 1 81 1
2290 ATOM 1992 CG . PHE C 103 ? 81.40800 29.25700 22.51000 1.000 80.78000 C ? C 1 81 1
2291 ATOM 1993 CD1 . PHE C 103 ? 81.61900 30.55700 22.95900 1.000 80.78000 C ? C 1 81 1
2292 ATOM 1994 CD2 . PHE C 103 ? 81.44600 29.00100 21.14700 1.000 80.78000 C ? C 1 81 1
2293 ATOM 1995 CE1 . PHE C 103 ? 81.86700 31.59000 22.06500 1.000 80.78000 C ? C 1 81 1
2294 ATOM 1996 CE2 . PHE C 103 ? 81.69400 30.02400 20.24300 1.000 80.78000 C ? C 1 81 1
2295 ATOM 1997 CZ . PHE C 103 ? 81.90500 31.32400 20.70300 1.000 80.78000 C ? C 1 81 1
2296 ATOM 1998 N . GLY C 104 ? 81.79700 26.18500 25.99100 1.000 65.90000 N ? C 1 82 1
2297 ATOM 1999 CA . GLY C 104 ? 81.41100 25.73500 27.31600 1.000 65.90000 C ? C 1 82 1
2298 ATOM 2000 C . GLY C 104 ? 82.41800 26.17300 28.36400 1.000 65.90000 C ? C 1 82 1
2299 ATOM 2001 O . GLY C 104 ? 82.05100 26.71100 29.40800 1.000 65.90000 O ? C 1 82 1
2300 ATOM 2002 N . LEU C 105 ? 83.69300 25.93700 28.08200 1.000 49.06000 N ? C 1 83 1
2301 ATOM 2003 CA . LEU C 105 ? 84.75300 26.32400 28.99300 1.000 49.06000 C ? C 1 83 1
2302 ATOM 2004 C . LEU C 105 ? 84.57900 27.78500 29.38600 1.000 49.06000 C ? C 1 83 1
2303 ATOM 2005 O . LEU C 105 ? 84.51900 28.11400 30.57000 1.000 49.06000 O ? C 1 83 1
2304 ATOM 2006 CB . LEU C 105 ? 86.11000 26.13300 28.32800 1.000 67.65000 C ? C 1 83 1
2305 ATOM 2007 CG . LEU C 105 ? 86.83000 24.84900 28.72500 1.000 67.65000 C ? C 1 83 1
2306 ATOM 2008 CD1 . LEU C 105 ? 86.73300 23.83300 27.60500 1.000 67.65000 C ? C 1 83 1
2307 ATOM 2009 CD2 . LEU C 105 ? 88.27900 25.16500 29.03300 1.000 67.65000 C ? C 1 83 1
2308 ATOM 2010 N . VAL C 106 ? 84.49500 28.66200 28.39100 1.000 40.69000 N ? C 1 84 1
2309 ATOM 2011 CA . VAL C 106 ? 84.32000 30.08500 28.65600 1.000 40.69000 C ? C 1 84 1
2310 ATOM 2012 C . VAL C 106 ? 83.17700 30.31500 29.64100 1.000 40.69000 C ? C 1 84 1
2311 ATOM 2013 O . VAL C 106 ? 83.21900 31.24200 30.44700 1.000 40.69000 O ? C 1 84 1
2312 ATOM 2014 CB . VAL C 106 ? 84.02000 30.86500 27.36500 1.000 69.59000 C ? C 1 84 1
2313 ATOM 2015 CG1 . VAL C 106 ? 83.80600 32.34600 27.68000 1.000 69.59000 C ? C 1 84 1
2314 ATOM 2016 CG2 . VAL C 106 ? 85.16400 30.68500 26.38700 1.000 69.59000 C ? C 1 84 1
2315 ATOM 2017 N . THR C 107 ? 82.15100 29.47700 29.57300 1.000 86.17000 N ? C 1 85 1
2316 ATOM 2018 CA . THR C 107 ? 81.03400 29.62000 30.49300 1.000 86.17000 C ? C 1 85 1
2317 ATOM 2019 C . THR C 107 ? 81.50600 29.11500 31.83800 1.000 86.17000 C ? C 1 85 1
2318 ATOM 2020 O . THR C 107 ? 81.21200 29.71100 32.87000 1.000 86.17000 O ? C 1 85 1
2319 ATOM 2021 CB . THR C 107 ? 79.80800 28.80000 30.05100 1.000 137.70000 C ? C 1 85 1
2320 ATOM 2022 OG1 . THR C 107 ? 78.86600 29.67100 29.41600 1.000 137.70000 O ? C 1 85 1
2321 ATOM 2023 CG2 . THR C 107 ? 79.13100 28.14200 31.25200 1.000 137.70000 C ? C 1 85 1
2322 ATOM 2024 N . ALA C 108 ? 82.23800 28.00600 31.81300 1.000 80.33000 N ? C 1 86 1
2323 ATOM 2025 CA . ALA C 108 ? 82.77200 27.41800 33.03300 1.000 80.33000 C ? C 1 86 1
2324 ATOM 2026 C . ALA C 108 ? 83.60800 28.48000 33.71700 1.000 80.33000 C ? C 1 86 1
2325 ATOM 2027 O . ALA C 108 ? 83.37000 28.82200 34.87500 1.000 80.33000 O ? C 1 86 1
2326 ATOM 2028 CB . ALA C 108 ? 83.63000 26.20900 32.70200 1.000 56.84000 C ? C 1 86 1
2327 ATOM 2029 N . ALA C 109 ? 84.58600 29.00200 32.98500 1.000 57.57000 N ? C 1 87 1
2328 ATOM 2030 CA . ALA C 109 ? 85.45700 30.04100 33.50100 1.000 57.57000 C ? C 1 87 1
2329 ATOM 2031 C . ALA C 109 ? 84.61900 31.06400 34.25200 1.000 57.57000 C ? C 1 87 1
2330 ATOM 2032 O . ALA C 109 ? 84.83500 31.31900 35.43100 1.000 57.57000 O ? C 1 87 1
2331 ATOM 2033 CB . ALA C 109 ? 86.18600 30.71600 32.36200 1.000 4.90000 C ? C 1 87 1
2332 ATOM 2034 N . LEU C 110 ? 83.64400 31.63900 33.56400 1.000 84.25000 N ? C 1 88 1
2333 ATOM 2035 CA . LEU C 110 ? 82.78000 32.64300 34.16900 1.000 84.25000 C ? C 1 88 1
2334 ATOM 2036 C . LEU C 110 ? 81.97500 32.13100 35.36800 1.000 84.25000 C ? C 1 88 1
2335 ATOM 2037 O . LEU C 110 ? 81.74400 32.87100 36.32500 1.000 84.25000 O ? C 1 88 1
2336 ATOM 2038 CB . LEU C 110 ? 81.82800 33.20000 33.10900 1.000 98.47000 C ? C 1 88 1
2337 ATOM 2039 CG . LEU C 110 ? 82.35200 34.37500 32.28000 1.000 98.47000 C ? C 1 88 1
2338 ATOM 2040 CD1 . LEU C 110 ? 83.56900 33.94600 31.47100 1.000 98.47000 C ? C 1 88 1
2339 ATOM 2041 CD2 . LEU C 110 ? 81.24800 34.87200 31.37000 1.000 98.47000 C ? C 1 88 1
2340 ATOM 2042 N . ALA C 111 ? 81.54700 30.87100 35.31500 1.000 108.86000 N ? C 1 89 1
2341 ATOM 2043 CA . ALA C 111 ? 80.75900 30.29100 36.39900 1.000 108.86000 C ? C 1 89 1
2342 ATOM 2044 C . ALA C 111 ? 81.52500 30.28500 37.70800 1.000 108.86000 C ? C 1 89 1
2343 ATOM 2045 O . ALA C 111 ? 80.93700 30.44300 38.77200 1.000 108.86000 O ? C 1 89 1
2344 ATOM 2046 CB . ALA C 111 ? 80.33600 28.87400 36.04700 1.000 61.87000 C ? C 1 89 1
2345 ATOM 2047 N . THR C 112 ? 82.83800 30.10300 37.63300 1.000 131.43000 N ? C 1 90 1
2346 ATOM 2048 CA . THR C 112 ? 83.66400 30.07500 38.83400 1.000 131.43000 C ? C 1 90 1
2347 ATOM 2049 C . THR C 112 ? 84.10300 31.47500 39.25600 1.000 131.43000 C ? C 1 90 1
2348 ATOM 2050 O . THR C 112 ? 84.14200 31.78800 40.44600 1.000 131.43000 O ? C 1 90 1
2349 ATOM 2051 CB . THR C 112 ? 84.92600 29.20500 38.63300 1.000 65.78000 C ? C 1 90 1
2350 ATOM 2052 OG1 . THR C 112 ? 86.04300 30.04500 38.32400 1.000 65.78000 O ? C 1 90 1
2351 ATOM 2053 CG2 . THR C 112 ? 84.71900 28.21800 37.50600 1.000 65.78000 C ? C 1 90 1
2352 ATOM 2054 N . TRP C 113 ? 84.43200 32.31400 38.27800 1.000 125.70000 N ? C 1 91 1
2353 ATOM 2055 CA . TRP C 113 ? 84.86900 33.68000 38.55000 1.000 125.70000 C ? C 1 91 1
2354 ATOM 2056 C . TRP C 113 ? 83.74200 34.46400 39.21500 1.000 125.70000 C ? C 1 91 1
2355 ATOM 2057 O . TRP C 113 ? 83.88800 35.64200 39.54800 1.000 125.70000 O ? C 1 91 1
2356 ATOM 2058 CB . TRP C 113 ? 85.29500 34.36300 37.24600 1.000 166.82000 C ? C 1 91 1
2357 ATOM 2059 CG . TRP C 113 ? 85.76500 35.77500 37.42000 1.000 166.82000 C ? C 1 91 1
2358 ATOM 2060 CD1 . TRP C 113 ? 86.93900 36.19800 37.97500 1.000 166.82000 C ? C 1 91 1
2359 ATOM 2061 CD2 . TRP C 113 ? 85.06300 36.95800 37.01100 1.000 166.82000 C ? C 1 91 1
2360 ATOM 2062 NE1 . TRP C 113 ? 87.01000 37.57300 37.93400 1.000 166.82000 N ? C 1 91 1
2361 ATOM 2063 CE2 . TRP C 113 ? 85.87600 38.06500 37.35000 1.000 166.82000 C ? C 1 91 1
2362 ATOM 2064 CE3 . TRP C 113 ? 83.82500 37.18500 36.39200 1.000 166.82000 C ? C 1 91 1
2363 ATOM 2065 CZ2 . TRP C 113 ? 85.49000 39.37600 37.08700 1.000 166.82000 C ? C 1 91 1
2364 ATOM 2066 CZ3 . TRP C 113 ? 83.44400 38.49400 36.13300 1.000 166.82000 C ? C 1 91 1
2365 ATOM 2067 CH2 . TRP C 113 ? 84.27100 39.57200 36.47900 1.000 166.82000 C ? C 1 91 1
2366 ATOM 2068 N . PHE C 114 ? 82.61000 33.79500 39.39600 1.000 120.34000 N ? C 1 92 1
2367 ATOM 2069 CA . PHE C 114 ? 81.45800 34.39800 40.04400 1.000 120.34000 C ? C 1 92 1
2368 ATOM 2070 C . PHE C 114 ? 81.34700 33.76400 41.42100 1.000 120.34000 C ? C 1 92 1
2369 ATOM 2071 O . PHE C 114 ? 80.66200 34.27500 42.29900 1.000 120.34000 O ? C 1 92 1
2370 ATOM 2072 CB . PHE C 114 ? 80.19600 34.14300 39.22300 1.000 155.76000 C ? C 1 92 1
2371 ATOM 2073 CG . PHE C 114 ? 79.87000 35.24700 38.26200 1.000 155.76000 C ? C 1 92 1
2372 ATOM 2074 CD1 . PHE C 114 ? 80.71600 36.34700 38.14700 1.000 155.76000 C ? C 1 92 1
2373 ATOM 2075 CD2 . PHE C 114 ? 78.72600 35.19500 37.47500 1.000 155.76000 C ? C 1 92 1
2374 ATOM 2076 CE1 . PHE C 114 ? 80.43000 37.38100 37.26400 1.000 155.76000 C ? C 1 92 1
2375 ATOM 2077 CE2 . PHE C 114 ? 78.42900 36.22800 36.58400 1.000 155.76000 C ? C 1 92 1
2376 ATOM 2078 CZ . PHE C 114 ? 79.28600 37.32400 36.47900 1.000 155.76000 C ? C 1 92 1
2377 ATOM 2079 N . VAL C 115 ? 82.04700 32.64400 41.58500 1.000 147.30000 N ? C 1 93 1
2378 ATOM 2080 CA . VAL C 115 ? 82.09600 31.91800 42.84300 1.000 147.30000 C ? C 1 93 1
2379 ATOM 2081 C . VAL C 115 ? 83.32900 32.44800 43.57500 1.000 147.30000 C ? C 1 93 1
2380 ATOM 2082 O . VAL C 115 ? 83.40700 32.41300 44.80300 1.000 147.30000 O ? C 1 93 1
2381 ATOM 2083 CB . VAL C 115 ? 82.21000 30.39500 42.58900 1.000 85.47000 C ? C 1 93 1
2382 ATOM 2084 CG1 . VAL C 115 ? 82.82300 29.68900 43.78800 1.000 85.47000 C ? C 1 93 1
2383 ATOM 2085 CG2 . VAL C 115 ? 80.84400 29.81200 42.28900 1.000 85.47000 C ? C 1 93 1
2384 ATOM 2086 N . GLY C 116 ? 84.28800 32.95100 42.79700 1.000 141.54000 N ? C 1 94 1
2385 ATOM 2087 CA . GLY C 116 ? 85.51100 33.51300 43.35300 1.000 141.54000 C ? C 1 94 1
2386 ATOM 2088 C . GLY C 116 ? 85.19500 34.83400 44.02900 1.000 141.54000 C ? C 1 94 1
2387 ATOM 2089 O . GLY C 116 ? 86.02100 35.74700 44.10300 1.000 141.54000 O ? C 1 94 1
2388 ATOM 2090 N . ARG C 117 ? 83.95800 34.92100 44.50100 1.000 98.93000 N ? C 1 95 1
2389 ATOM 2091 CA . ARG C 117 ? 83.43400 36.07900 45.20300 1.000 98.93000 C ? C 1 95 1
2390 ATOM 2092 C . ARG C 117 ? 82.49700 35.49700 46.25400 1.000 98.93000 C ? C 1 95 1
2391 ATOM 2093 O . ARG C 117 ? 81.32400 35.87500 46.36000 1.000 98.93000 O ? C 1 95 1
2392 ATOM 2094 CB . ARG C 117 ? 82.67100 36.99200 44.24300 1.000 135.48000 C ? C 1 95 1
2393 ATOM 2095 CG . ARG C 117 ? 83.53400 38.07300 43.61800 1.000 135.48000 C ? C 1 95 1
2394 ATOM 2096 CD . ARG C 117 ? 83.58200 39.31000 44.49600 1.000 135.48000 C ? C 1 95 1
2395 ATOM 2097 NE . ARG C 117 ? 84.48900 40.32000 43.96200 1.000 135.48000 N ? C 1 95 1
2396 ATOM 2098 N . GLU C 118 ? 83.04300 34.54300 47.00500 1.000 220.34000 N ? C 1 96 1
2397 ATOM 2099 CA . GLU C 118 ? 82.33600 33.85400 48.07700 1.000 220.34000 C ? C 1 96 1
2398 ATOM 2100 C . GLU C 118 ? 82.90600 34.35400 49.40100 1.000 220.34000 C ? C 1 96 1
2399 ATOM 2101 O . GLU C 118 ? 82.27700 34.23400 50.45100 1.000 220.34000 O ? C 1 96 1
2400 ATOM 2102 CB . GLU C 118 ? 82.55300 32.34100 47.96700 1.000 156.56000 C ? C 1 96 1
2401 ATOM 2103 CG . GLU C 118 ? 83.99000 31.89800 48.23400 1.000 156.56000 C ? C 1 96 1
2402 ATOM 2104 CD . GLU C 118 ? 84.14200 30.38800 48.31600 1.000 156.56000 C ? C 1 96 1
2403 ATOM 2105 OE1 . GLU C 118 ? 83.11900 29.68200 48.45300 1.000 156.56000 O ? C 1 96 1
2404 ATOM 2106 OE2 . GLU C 118 ? 85.29100 29.90400 48.24300 1.000 156.56000 O ? C 1 96 1
2405 ATOM 2107 N . GLN C 119 ? 84.11000 34.91200 49.33200 1.000 182.89000 N ? C 1 97 1
2406 ATOM 2108 CA . GLN C 119 ? 84.79400 35.43900 50.50300 1.000 182.89000 C ? C 1 97 1
2407 ATOM 2109 C . GLN C 119 ? 84.01900 36.63900 51.07000 1.000 182.89000 C ? C 1 97 1
2408 ATOM 2110 O . GLN C 119 ? 83.90100 36.72900 52.31100 1.000 182.89000 O ? C 1 97 1
2409 ATOM 2111 CB . GLN C 119 ? 86.20400 35.86900 50.10300 1.000 185.30000 C ? C 1 97 1
2410 ATOM 2112 CG . GLN C 119 ? 86.15900 37.19500 49.38400 1.000 185.30000 C ? C 1 97 1
2411 ATOM 2113 CD . GLN C 119 ? 87.01900 37.30100 48.15200 1.000 185.30000 C ? C 1 97 1
2412 ATOM 2114 OE1 . GLN C 119 ? 87.67200 38.30700 47.96600 1.000 185.30000 O ? C 1 97 1
2413 ATOM 2115 NE2 . GLN C 119 ? 87.00200 36.29500 47.29400 1.000 185.30000 N ? C 1 97 1
2414 ATOM 2116 N . ALA D 23 ? 76.85800 43.53000 44.03300 1.000 189.15000 N ? D 1 1 1
2415 ATOM 2117 CA . ALA D 23 ? 77.70800 42.30400 43.98700 1.000 189.15000 C ? D 1 1 1
2416 ATOM 2118 C . ALA D 23 ? 78.52900 42.26600 42.70300 1.000 189.15000 C ? D 1 1 1
2417 ATOM 2119 O . ALA D 23 ? 79.32500 43.16800 42.43400 1.000 189.15000 O ? D 1 1 1
2418 ATOM 2120 CB . ALA D 23 ? 76.82800 41.05800 44.08300 1.000 76.26000 C ? D 1 1 1
2419 ATOM 2121 N . LEU D 24 ? 78.33000 41.21200 41.91800 1.000 159.21000 N ? D 1 2 1
2420 ATOM 2122 CA . LEU D 24 ? 79.03300 41.03600 40.65200 1.000 159.21000 C ? D 1 2 1
2421 ATOM 2123 C . LEU D 24 ? 78.36700 39.93400 39.83800 1.000 159.21000 C ? D 1 2 1
2422 ATOM 2124 O . LEU D 24 ? 77.70800 40.19600 38.83400 1.000 159.21000 O ? D 1 2 1
2423 ATOM 2125 CB . LEU D 24 ? 80.49800 40.67300 40.90100 1.000 124.16000 C ? D 1 2 1
2424 ATOM 2126 CG . LEU D 24 ? 81.35500 40.50700 39.64500 1.000 124.16000 C ? D 1 2 1
2425 ATOM 2127 CD1 . LEU D 24 ? 82.31300 41.68100 39.52600 1.000 124.16000 C ? D 1 2 1
2426 ATOM 2128 CD2 . LEU D 24 ? 82.11600 39.19100 39.70900 1.000 124.16000 C ? D 1 2 1
2427 ATOM 2129 N . HIS D 25 ? 78.54500 38.69600 40.28300 1.000 142.73000 N ? D 1 3 1
2428 ATOM 2130 CA . HIS D 25 ? 77.96000 37.55000 39.60900 1.000 142.73000 C ? D 1 3 1
2429 ATOM 2131 C . HIS D 25 ? 76.50500 37.81900 39.24600 1.000 142.73000 C ? D 1 3 1
2430 ATOM 2132 O . HIS D 25 ? 75.99900 37.30900 38.25200 1.000 142.73000 O ? D 1 3 1
2431 ATOM 2133 CB . HIS D 25 ? 78.04200 36.31700 40.51300 1.000 164.64000 C ? D 1 3 1
2432 ATOM 2134 CG . HIS D 25 ? 76.83800 36.12600 41.38300 1.000 164.64000 C ? D 1 3 1
2433 ATOM 2135 ND1 . HIS D 25 ? 75.89600 35.14900 41.14500 1.000 164.64000 N ? D 1 3 1
2434 ATOM 2136 CD2 . HIS D 25 ? 76.41800 36.79600 42.48100 1.000 164.64000 C ? D 1 3 1
2435 ATOM 2137 CE1 . HIS D 25 ? 74.94500 35.22500 42.06100 1.000 164.64000 C ? D 1 3 1
2436 ATOM 2138 NE2 . HIS D 25 ? 75.23800 36.21700 42.88400 1.000 164.64000 N ? D 1 3 1
2437 ATOM 2139 N . TRP D 26 ? 75.84500 38.63400 40.06200 1.000 98.88000 N ? D 1 4 1
2438 ATOM 2140 CA . TRP D 26 ? 74.43900 38.96700 39.86700 1.000 98.88000 C ? D 1 4 1
2439 ATOM 2141 C . TRP D 26 ? 74.24600 40.32800 39.21200 1.000 98.88000 C ? D 1 4 1
2440 ATOM 2142 O . TRP D 26 ? 73.14100 40.66700 38.79000 1.000 98.88000 O ? D 1 4 1
2441 ATOM 2143 CB . TRP D 26 ? 73.72600 38.95600 41.22000 1.000 179.07000 C ? D 1 4 1
2442 ATOM 2144 CG . TRP D 26 ? 72.35300 38.35700 41.21300 1.000 179.07000 C ? D 1 4 1
2443 ATOM 2145 CD1 . TRP D 26 ? 71.26800 38.80200 41.90800 1.000 179.07000 C ? D 1 4 1
2444 ATOM 2146 CD2 . TRP D 26 ? 71.92600 37.18200 40.51300 1.000 179.07000 C ? D 1 4 1
2445 ATOM 2147 NE1 . TRP D 26 ? 70.19100 37.97900 41.68900 1.000 179.07000 N ? D 1 4 1
2446 ATOM 2148 CE2 . TRP D 26 ? 70.56600 36.97600 40.83600 1.000 179.07000 C ? D 1 4 1
2447 ATOM 2149 CE3 . TRP D 26 ? 72.55800 36.28300 39.64400 1.000 179.07000 C ? D 1 4 1
2448 ATOM 2150 CZ2 . TRP D 26 ? 69.82600 35.90700 40.32200 1.000 179.07000 C ? D 1 4 1
2449 ATOM 2151 CZ3 . TRP D 26 ? 71.82200 35.21800 39.13300 1.000 179.07000 C ? D 1 4 1
2450 ATOM 2152 CH2 . TRP D 26 ? 70.46900 35.04100 39.47400 1.000 179.07000 C ? D 1 4 1
2451 ATOM 2153 N . ARG D 27 ? 75.31900 41.10700 39.13000 1.000 108.83000 N ? D 1 5 1
2452 ATOM 2154 CA . ARG D 27 ? 75.23800 42.43700 38.54100 1.000 108.83000 C ? D 1 5 1
2453 ATOM 2155 C . ARG D 27 ? 76.04200 42.55900 37.26200 1.000 108.83000 C ? D 1 5 1
2454 ATOM 2156 O . ARG D 27 ? 75.77500 43.43400 36.44100 1.000 108.83000 O ? D 1 5 1
2455 ATOM 2157 CB . ARG D 27 ? 75.71700 43.48900 39.54400 1.000 187.93000 C ? D 1 5 1
2456 ATOM 2158 N . ALA D 28 ? 77.03600 41.69200 37.09900 1.000 145.36000 N ? D 1 6 1
2457 ATOM 2159 CA . ALA D 28 ? 77.86700 41.70700 35.90200 1.000 145.36000 C ? D 1 6 1
2458 ATOM 2160 C . ALA D 28 ? 77.04100 41.15800 34.74600 1.000 145.36000 C ? D 1 6 1
2459 ATOM 2161 O . ALA D 28 ? 77.38500 41.33600 33.57500 1.000 145.36000 O ? D 1 6 1
2460 ATOM 2162 CB . ALA D 28 ? 79.11100 40.85300 36.11400 1.000 172.16000 C ? D 1 6 1
2461 ATOM 2163 N . ALA D 29 ? 75.94400 40.49100 35.09700 1.000 106.66000 N ? D 1 7 1
2462 ATOM 2164 CA . ALA D 29 ? 75.03700 39.90100 34.12100 1.000 106.66000 C ? D 1 7 1
2463 ATOM 2165 C . ALA D 29 ? 73.94000 40.89300 33.75300 1.000 106.66000 C ? D 1 7 1
2464 ATOM 2166 O . ALA D 29 ? 73.88500 41.37600 32.62300 1.000 106.66000 O ? D 1 7 1
2465 ATOM 2167 CB . ALA D 29 ? 74.42000 38.62500 34.68800 1.000 119.26000 C ? D 1 7 1
2466 ATOM 2168 N . GLY D 30 ? 73.07200 41.19200 34.71400 1.000 135.26000 N ? D 1 8 1
2467 ATOM 2169 CA . GLY D 30 ? 71.99200 42.12800 34.46900 1.000 135.26000 C ? D 1 8 1
2468 ATOM 2170 C . GLY D 30 ? 72.44100 43.33900 33.67300 1.000 135.26000 C ? D 1 8 1
2469 ATOM 2171 O . GLY D 30 ? 71.62800 44.00200 33.03400 1.000 135.26000 O ? D 1 8 1
2470 ATOM 2172 N . ALA D 31 ? 73.73800 43.62900 33.70100 1.000 130.51000 N ? D 1 9 1
2471 ATOM 2173 CA . ALA D 31 ? 74.27100 44.77400 32.97500 1.000 130.51000 C ? D 1 9 1
2472 ATOM 2174 C . ALA D 31 ? 74.79700 44.40500 31.60100 1.000 130.51000 C ? D 1 9 1
2473 ATOM 2175 O . ALA D 31 ? 74.60600 45.15000 30.64200 1.000 130.51000 O ? D 1 9 1
2474 ATOM 2176 CB . ALA D 31 ? 75.37300 45.43400 33.77700 1.000 154.48000 C ? D 1 9 1
2475 ATOM 2177 N . ALA D 32 ? 75.47100 43.26500 31.50800 1.000 124.43000 N ? D 1 10 1
2476 ATOM 2178 CA . ALA D 32 ? 76.03000 42.82200 30.23800 1.000 124.43000 C ? D 1 10 1
2477 ATOM 2179 C . ALA D 32 ? 74.97900 42.79700 29.15300 1.000 124.43000 C ? D 1 10 1
2478 ATOM 2180 O . ALA D 32 ? 75.22500 43.22600 28.03300 1.000 124.43000 O ? D 1 10 1
2479 ATOM 2181 CB . ALA D 32 ? 76.63200 41.45300 30.38000 1.000 169.43000 C ? D 1 10 1
2480 ATOM 2182 N . THR D 33 ? 73.80600 42.27300 29.48100 1.000 97.06000 N ? D 1 11 1
2481 ATOM 2183 CA . THR D 33 ? 72.73700 42.21000 28.50000 1.000 97.06000 C ? D 1 11 1
2482 ATOM 2184 C . THR D 33 ? 72.56800 43.58200 27.86300 1.000 97.06000 C ? D 1 11 1
2483 ATOM 2185 O . THR D 33 ? 72.42800 43.68500 26.64800 1.000 97.06000 O ? D 1 11 1
2484 ATOM 2186 CB . THR D 33 ? 71.40700 41.78000 29.13200 1.000 93.15000 C ? D 1 11 1
2485 ATOM 2187 OG1 . THR D 33 ? 70.81200 42.89700 29.80000 1.000 93.15000 O ? D 1 11 1
2486 ATOM 2188 CG2 . THR D 33 ? 71.63000 40.64500 30.12400 1.000 93.15000 C ? D 1 11 1
2487 ATOM 2189 N . VAL D 34 ? 72.59600 44.63600 28.67300 1.000 89.34000 N ? D 1 12 1
2488 ATOM 2190 CA . VAL D 34 ? 72.45700 45.98100 28.13400 1.000 89.34000 C ? D 1 12 1
2489 ATOM 2191 C . VAL D 34 ? 73.58500 46.23400 27.14300 1.000 89.34000 C ? D 1 12 1
2490 ATOM 2192 O . VAL D 34 ? 73.62500 47.27100 26.48800 1.000 89.34000 O ? D 1 12 1
2491 ATOM 2193 CB . VAL D 34 ? 72.51300 47.06700 29.23100 1.000 191.25000 C ? D 1 12 1
2492 ATOM 2194 CG1 . VAL D 34 ? 71.99300 48.38400 28.67300 1.000 191.25000 C ? D 1 12 1
2493 ATOM 2195 CG2 . VAL D 34 ? 71.68000 46.65000 30.43200 1.000 191.25000 C ? D 1 12 1
2494 ATOM 2196 N . LEU D 35 ? 74.50300 45.27800 27.04300 1.000 87.37000 N ? D 1 13 1
2495 ATOM 2197 CA . LEU D 35 ? 75.62200 45.37000 26.11200 1.000 87.37000 C ? D 1 13 1
2496 ATOM 2198 C . LEU D 35 ? 75.23500 44.64600 24.82700 1.000 87.37000 C ? D 1 13 1
2497 ATOM 2199 O . LEU D 35 ? 75.42000 45.17100 23.73000 1.000 87.37000 O ? D 1 13 1
2498 ATOM 2200 CB . LEU D 35 ? 76.87400 44.72000 26.70200 1.000 155.22000 C ? D 1 13 1
2499 ATOM 2201 CG . LEU D 35 ? 77.36100 45.32500 28.01500 1.000 155.22000 C ? D 1 13 1
2500 ATOM 2202 CD1 . LEU D 35 ? 78.34400 44.38700 28.70300 1.000 155.22000 C ? D 1 13 1
2501 ATOM 2203 CD2 . LEU D 35 ? 78.00800 46.66200 27.71700 1.000 155.22000 C ? D 1 13 1
2502 ATOM 2204 N . LEU D 36 ? 74.68900 43.44000 24.97000 1.000 102.09000 N ? D 1 14 1
2503 ATOM 2205 CA . LEU D 36 ? 74.26900 42.64300 23.82300 1.000 102.09000 C ? D 1 14 1
2504 ATOM 2206 C . LEU D 36 ? 73.24900 43.40000 22.99700 1.000 102.09000 C ? D 1 14 1
2505 ATOM 2207 O . LEU D 36 ? 73.33600 43.43500 21.77100 1.000 102.09000 O ? D 1 14 1
2506 ATOM 2208 CB . LEU D 36 ? 73.65500 41.32300 24.28200 1.000 93.16000 C ? D 1 14 1
2507 ATOM 2209 CG . LEU D 36 ? 72.92800 40.54000 23.19000 1.000 93.16000 C ? D 1 14 1
2508 ATOM 2210 CD1 . LEU D 36 ? 73.92400 39.68900 22.41300 1.000 93.16000 C ? D 1 14 1
2509 ATOM 2211 CD2 . LEU D 36 ? 71.85500 39.67500 23.81900 1.000 93.16000 C ? D 1 14 1
2510 ATOM 2212 N . VAL D 37 ? 72.27700 43.99900 23.67600 1.000 78.59000 N ? D 1 15 1
2511 ATOM 2213 CA . VAL D 37 ? 71.23900 44.76300 23.00100 1.000 78.59000 C ? D 1 15 1
2512 ATOM 2214 C . VAL D 37 ? 71.85800 45.84800 22.13400 1.000 78.59000 C ? D 1 15 1
2513 ATOM 2215 O . VAL D 37 ? 71.32000 46.19400 21.08500 1.000 78.59000 O ? D 1 15 1
2514 ATOM 2216 CB . VAL D 37 ? 70.27100 45.40900 24.00800 1.000 63.85000 C ? D 1 15 1
2515 ATOM 2217 CG1 . VAL D 37 ? 70.16600 46.91500 23.76400 1.000 63.85000 C ? D 1 15 1
2516 ATOM 2218 CG2 . VAL D 37 ? 68.91200 44.75300 23.88900 1.000 63.85000 C ? D 1 15 1
2517 ATOM 2219 N . ILE D 38 ? 72.98100 46.39800 22.57700 1.000 89.27000 N ? D 1 16 1
2518 ATOM 2220 CA . ILE D 38 ? 73.64700 47.42000 21.78900 1.000 89.27000 C ? D 1 16 1
2519 ATOM 2221 C . ILE D 38 ? 74.17600 46.70700 20.54900 1.000 89.27000 C ? D 1 16 1
2520 ATOM 2222 O . ILE D 38 ? 73.96400 47.16400 19.42600 1.000 89.27000 O ? D 1 16 1
2521 ATOM 2223 CB . ILE D 38 ? 74.81400 48.07100 22.57400 1.000 116.39000 C ? D 1 16 1
2522 ATOM 2224 CG1 . ILE D 38 ? 74.29100 49.24100 23.41400 1.000 116.39000 C ? D 1 16 1
2523 ATOM 2225 CG2 . ILE D 38 ? 75.87700 48.58600 21.61200 1.000 116.39000 C ? D 1 16 1
2524 ATOM 2226 CD1 . ILE D 38 ? 73.05000 48.92700 24.22600 1.000 116.39000 C ? D 1 16 1
2525 ATOM 2227 N . VAL D 39 ? 74.83900 45.57000 20.76500 1.000 81.74000 N ? D 1 17 1
2526 ATOM 2228 CA . VAL D 39 ? 75.39600 44.76700 19.67400 1.000 81.74000 C ? D 1 17 1
2527 ATOM 2229 C . VAL D 39 ? 74.33400 44.52700 18.61600 1.000 81.74000 C ? D 1 17 1
2528 ATOM 2230 O . VAL D 39 ? 74.57600 44.69800 17.42400 1.000 81.74000 O ? D 1 17 1
2529 ATOM 2231 CB . VAL D 39 ? 75.88100 43.39600 20.17500 1.000 155.25000 C ? D 1 17 1
2530 ATOM 2232 CG1 . VAL D 39 ? 76.30500 42.53100 18.99500 1.000 155.25000 C ? D 1 17 1
2531 ATOM 2233 CG2 . VAL D 39 ? 77.03100 43.57800 21.14400 1.000 155.25000 C ? D 1 17 1
2532 ATOM 2234 N . LEU D 40 ? 73.15900 44.11100 19.06500 1.000 46.21000 N ? D 1 18 1
2533 ATOM 2235 CA . LEU D 40 ? 72.06000 43.87400 18.16000 1.000 46.21000 C ? D 1 18 1
2534 ATOM 2236 C . LEU D 40 ? 71.90900 45.11600 17.30700 1.000 46.21000 C ? D 1 18 1
2535 ATOM 2237 O . LEU D 40 ? 72.37500 45.15100 16.17100 1.000 46.21000 O ? D 1 18 1
2536 ATOM 2238 CB . LEU D 40 ? 70.77300 43.62600 18.94200 1.000 19.85000 C ? D 1 18 1
2537 ATOM 2239 CG . LEU D 40 ? 70.72100 42.35200 19.79200 1.000 19.85000 C ? D 1 18 1
2538 ATOM 2240 CD1 . LEU D 40 ? 69.26400 42.02000 20.10400 1.000 19.85000 C ? D 1 18 1
2539 ATOM 2241 CD2 . LEU D 40 ? 71.39400 41.19100 19.06700 1.000 19.85000 C ? D 1 18 1
2540 ATOM 2242 N . LEU D 41 ? 71.27300 46.14100 17.86800 1.000 70.89000 N ? D 1 19 1
2541 ATOM 2243 CA . LEU D 41 ? 71.05200 47.39300 17.15400 1.000 70.89000 C ? D 1 19 1
2542 ATOM 2244 C . LEU D 41 ? 72.29900 47.83700 16.40800 1.000 70.89000 C ? D 1 19 1
2543 ATOM 2245 O . LEU D 41 ? 72.20100 48.45300 15.35000 1.000 70.89000 O ? D 1 19 1
2544 ATOM 2246 CB . LEU D 41 ? 70.61300 48.49000 18.12700 1.000 68.04000 C ? D 1 19 1
2545 ATOM 2247 CG . LEU D 41 ? 69.39000 48.18200 19.00200 1.000 68.04000 C ? D 1 19 1
2546 ATOM 2248 CD1 . LEU D 41 ? 68.60400 49.45800 19.23900 1.000 68.04000 C ? D 1 19 1
2547 ATOM 2249 CD2 . LEU D 41 ? 68.50300 47.13200 18.34000 1.000 68.04000 C ? D 1 19 1
2548 ATOM 2250 N . ALA D 42 ? 73.46700 47.51500 16.95500 1.000 108.81000 N ? D 1 20 1
2549 ATOM 2251 CA . ALA D 42 ? 74.73500 47.88200 16.33400 1.000 108.81000 C ? D 1 20 1
2550 ATOM 2252 C . ALA D 42 ? 74.97400 47.07800 15.06400 1.000 108.81000 C ? D 1 20 1
2551 ATOM 2253 O . ALA D 42 ? 75.26800 47.64000 14.01100 1.000 108.81000 O ? D 1 20 1
2552 ATOM 2254 CB . ALA D 42 ? 75.88100 47.65800 17.31100 1.000 199.32000 C ? D 1 20 1
2553 ATOM 2255 N . GLY D 43 ? 74.85400 45.75800 15.17100 1.000 101.55000 N ? D 1 21 1
2554 ATOM 2256 CA . GLY D 43 ? 75.05600 44.90100 14.01800 1.000 101.55000 C ? D 1 21 1
2555 ATOM 2257 C . GLY D 43 ? 73.95000 45.08900 13.00100 1.000 101.55000 C ? D 1 21 1
2556 ATOM 2258 O . GLY D 43 ? 74.18500 45.03600 11.79600 1.000 101.55000 O ? D 1 21 1
2557 ATOM 2259 N . SER D 44 ? 72.73900 45.31100 13.49600 1.000 90.68000 N ? D 1 22 1
2558 ATOM 2260 CA . SER D 44 ? 71.58200 45.51500 12.63800 1.000 90.68000 C ? D 1 22 1
2559 ATOM 2261 C . SER D 44 ? 71.84500 46.61500 11.62400 1.000 90.68000 C ? D 1 22 1
2560 ATOM 2262 O . SER D 44 ? 71.89900 46.37200 10.42200 1.000 90.68000 O ? D 1 22 1
2561 ATOM 2263 CB . SER D 44 ? 70.36400 45.89900 13.47400 1.000 69.56000 C ? D 1 22 1
2562 ATOM 2264 OG . SER D 44 ? 69.92900 44.80900 14.26200 1.000 69.56000 O ? D 1 22 1
2563 ATOM 2265 N . TYR D 45 ? 72.01200 47.83100 12.12400 1.000 97.82000 N ? D 1 23 1
2564 ATOM 2266 CA . TYR D 45 ? 72.25000 48.97800 11.26400 1.000 97.82000 C ? D 1 23 1
2565 ATOM 2267 C . TYR D 45 ? 73.68700 49.07600 10.77100 1.000 97.82000 C ? D 1 23 1
2566 ATOM 2268 O . TYR D 45 ? 74.21600 50.17300 10.59800 1.000 97.82000 O ? D 1 23 1
2567 ATOM 2269 CB . TYR D 45 ? 71.86700 50.26400 11.99800 1.000 201.44000 C ? D 1 23 1
2568 ATOM 2270 CG . TYR D 45 ? 70.41500 50.32200 12.42200 1.000 201.44000 C ? D 1 23 1
2569 ATOM 2271 CD1 . TYR D 45 ? 69.81100 49.24800 13.08000 1.000 201.44000 C ? D 1 23 1
2570 ATOM 2272 CD2 . TYR D 45 ? 69.64600 51.45800 12.17600 1.000 201.44000 C ? D 1 23 1
2571 ATOM 2273 CE1 . TYR D 45 ? 68.48200 49.30500 13.48300 1.000 201.44000 C ? D 1 23 1
2572 ATOM 2274 CE2 . TYR D 45 ? 68.31500 51.52700 12.57500 1.000 201.44000 C ? D 1 23 1
2573 ATOM 2275 CZ . TYR D 45 ? 67.74000 50.44800 13.22800 1.000 201.44000 C ? D 1 23 1
2574 ATOM 2276 OH . TYR D 45 ? 66.42600 50.52000 13.63100 1.000 201.44000 O ? D 1 23 1
2575 ATOM 2277 N . LEU D 46 ? 74.31600 47.92600 10.55400 1.000 77.93000 N ? D 1 24 1
2576 ATOM 2278 CA . LEU D 46 ? 75.68800 47.88500 10.05600 1.000 77.93000 C ? D 1 24 1
2577 ATOM 2279 C . LEU D 46 ? 75.81100 46.77800 9.02200 1.000 77.93000 C ? D 1 24 1
2578 ATOM 2280 O . LEU D 46 ? 76.54000 46.90800 8.04200 1.000 77.93000 O ? D 1 24 1
2579 ATOM 2281 CB . LEU D 46 ? 76.68500 47.63700 11.19000 1.000 127.18000 C ? D 1 24 1
2580 ATOM 2282 CG . LEU D 46 ? 78.11000 48.12200 10.89500 1.000 127.18000 C ? D 1 24 1
2581 ATOM 2283 CD1 . LEU D 46 ? 78.70800 48.73200 12.15000 1.000 127.18000 C ? D 1 24 1
2582 ATOM 2284 CD2 . LEU D 46 ? 78.97000 46.96800 10.40100 1.000 127.18000 C ? D 1 24 1
2583 ATOM 2285 N . ALA D 47 ? 75.10000 45.68100 9.25100 1.000 110.03000 N ? D 1 25 1
2584 ATOM 2286 CA . ALA D 47 ? 75.12100 44.56700 8.31400 1.000 110.03000 C ? D 1 25 1
2585 ATOM 2287 C . ALA D 47 ? 74.35800 45.01700 7.07400 1.000 110.03000 C ? D 1 25 1
2586 ATOM 2288 O . ALA D 47 ? 74.71900 44.67900 5.94600 1.000 110.03000 O ? D 1 25 1
2587 ATOM 2289 CB . ALA D 47 ? 74.45400 43.34600 8.93500 1.000 141.67000 C ? D 1 25 1
2588 ATOM 2290 N . VAL D 48 ? 73.30200 45.79200 7.29700 1.000 85.53000 N ? D 1 26 1
2589 ATOM 2291 CA . VAL D 48 ? 72.48900 46.30400 6.20700 1.000 85.53000 C ? D 1 26 1
2590 ATOM 2292 C . VAL D 48 ? 73.39200 47.09500 5.28000 1.000 85.53000 C ? D 1 26 1
2591 ATOM 2293 O . VAL D 48 ? 73.56700 46.72500 4.12500 1.000 85.53000 O ? D 1 26 1
2592 ATOM 2294 CB . VAL D 48 ? 71.35600 47.23400 6.71600 1.000 65.33000 C ? D 1 26 1
2593 ATOM 2295 CG1 . VAL D 48 ? 70.82200 48.08000 5.57500 1.000 65.33000 C ? D 1 26 1
2594 ATOM 2296 CG2 . VAL D 48 ? 70.23000 46.40700 7.32800 1.000 65.33000 C ? D 1 26 1
2595 ATOM 2297 N . LEU D 49 ? 73.97800 48.17100 5.79600 1.000 67.01000 N ? D 1 27 1
2596 ATOM 2298 CA . LEU D 49 ? 74.85900 49.00900 4.99200 1.000 67.01000 C ? D 1 27 1
2597 ATOM 2299 C . LEU D 49 ? 76.06400 48.23800 4.45400 1.000 67.01000 C ? D 1 27 1
2598 ATOM 2300 O . LEU D 49 ? 76.98700 48.82100 3.88400 1.000 67.01000 O ? D 1 27 1
2599 ATOM 2301 CB . LEU D 49 ? 75.32600 50.21900 5.80400 1.000 191.45000 C ? D 1 27 1
2600 ATOM 2302 CG . LEU D 49 ? 75.96400 49.95700 7.16800 1.000 191.45000 C ? D 1 27 1
2601 ATOM 2303 CD1 . LEU D 49 ? 77.47400 49.86100 7.01200 1.000 191.45000 C ? D 1 27 1
2602 ATOM 2304 CD2 . LEU D 49 ? 75.59500 51.08000 8.12800 1.000 191.45000 C ? D 1 27 1
2603 ATOM 2305 N . ALA D 50 ? 76.05000 46.92300 4.63800 1.000 83.93000 N ? D 1 28 1
2604 ATOM 2306 CA . ALA D 50 ? 77.12600 46.07100 4.15400 1.000 83.93000 C ? D 1 28 1
2605 ATOM 2307 C . ALA D 50 ? 76.56300 45.16500 3.06900 1.000 83.93000 C ? D 1 28 1
2606 ATOM 2308 O . ALA D 50 ? 77.29700 44.67900 2.21400 1.000 83.93000 O ? D 1 28 1
2607 ATOM 2309 CB . ALA D 50 ? 77.68600 45.23600 5.29300 1.000 100.04000 C ? D 1 28 1
2608 ATOM 2310 N . GLU D 51 ? 75.25000 44.95600 3.11000 1.000 90.35000 N ? D 1 29 1
2609 ATOM 2311 CA . GLU D 51 ? 74.56200 44.10500 2.14600 1.000 90.35000 C ? D 1 29 1
2610 ATOM 2312 C . GLU D 51 ? 73.61400 44.88100 1.23500 1.000 90.35000 C ? D 1 29 1
2611 ATOM 2313 O . GLU D 51 ? 73.40100 44.49800 0.08700 1.000 90.35000 O ? D 1 29 1
2612 ATOM 2314 CB . GLU D 51 ? 73.76600 43.03000 2.88100 1.000 63.27000 C ? D 1 29 1
2613 ATOM 2315 CG . GLU D 51 ? 74.58100 42.20100 3.85000 1.000 63.27000 C ? D 1 29 1
2614 ATOM 2316 CD . GLU D 51 ? 74.60600 40.72900 3.48000 1.000 63.27000 C ? D 1 29 1
2615 ATOM 2317 OE1 . GLU D 51 ? 73.54800 40.05800 3.57400 1.000 63.27000 O ? D 1 29 1
2616 ATOM 2318 OE2 . GLU D 51 ? 75.69100 40.24600 3.09500 1.000 63.27000 O ? D 1 29 1
2617 ATOM 2319 N . ARG D 52 ? 73.04600 45.96500 1.76100 1.000 117.62000 N ? D 1 30 1
2618 ATOM 2320 CA . ARG D 52 ? 72.09600 46.81600 1.03600 1.000 117.62000 C ? D 1 30 1
2619 ATOM 2321 C . ARG D 52 ? 72.27700 46.86900 -0.48000 1.000 117.62000 C ? D 1 30 1
2620 ATOM 2322 O . ARG D 52 ? 71.29800 46.86200 -1.22700 1.000 117.62000 O ? D 1 30 1
2621 ATOM 2323 CB . ARG D 52 ? 72.13700 48.24200 1.59800 1.000 192.14000 C ? D 1 30 1
2622 ATOM 2324 CG . ARG D 52 ? 71.18400 49.21400 0.91100 1.000 192.14000 C ? D 1 30 1
2623 ATOM 2325 CD . ARG D 52 ? 70.16900 49.79200 1.88900 1.000 192.14000 C ? D 1 30 1
2624 ATOM 2326 NE . ARG D 52 ? 68.79900 49.63700 1.40700 1.000 192.14000 N ? D 1 30 1
2625 ATOM 2327 CZ . ARG D 52 ? 67.71600 49.99000 2.09300 1.000 192.14000 C ? D 1 30 1
2626 ATOM 2328 NH1 . ARG D 52 ? 67.83700 50.52600 3.30200 1.000 192.14000 N ? D 1 30 1
2627 ATOM 2329 NH2 . ARG D 52 ? 66.51000 49.80600 1.57000 1.000 192.14000 N ? D 1 30 1
2628 ATOM 2330 N . GLY D 53 ? 73.52200 46.93100 -0.93500 1.000 185.63000 N ? D 1 31 1
2629 ATOM 2331 CA . GLY D 53 ? 73.77100 46.98600 -2.36400 1.000 185.63000 C ? D 1 31 1
2630 ATOM 2332 C . GLY D 53 ? 74.57400 45.80200 -2.86400 1.000 185.63000 C ? D 1 31 1
2631 ATOM 2333 O . GLY D 53 ? 75.78700 45.90900 -3.05100 1.000 185.63000 O ? D 1 31 1
2632 ATOM 2334 N . ALA D 54 ? 73.90200 44.67400 -3.08700 1.000 117.78000 N ? D 1 32 1
2633 ATOM 2335 CA . ALA D 54 ? 74.57400 43.46900 -3.56200 1.000 117.78000 C ? D 1 32 1
2634 ATOM 2336 C . ALA D 54 ? 73.61600 42.28700 -3.71600 1.000 117.78000 C ? D 1 32 1
2635 ATOM 2337 O . ALA D 54 ? 72.46500 42.34300 -3.27700 1.000 117.78000 O ? D 1 32 1
2636 ATOM 2338 CB . ALA D 54 ? 75.70400 43.09500 -2.59900 1.000 80.27000 C ? D 1 32 1
2637 ATOM 2339 N . PRO D 55 ? 74.08400 41.20400 -4.36300 1.000 56.29000 N ? D 1 33 1
2638 ATOM 2340 CA . PRO D 55 ? 73.33000 39.96000 -4.61200 1.000 56.29000 C ? D 1 33 1
2639 ATOM 2341 C . PRO D 55 ? 72.78700 39.27300 -3.34900 1.000 56.29000 C ? D 1 33 1
2640 ATOM 2342 O . PRO D 55 ? 72.27900 38.15300 -3.40600 1.000 56.29000 O ? D 1 33 1
2641 ATOM 2343 CB . PRO D 55 ? 74.34200 39.06600 -5.32600 1.000 47.32000 C ? D 1 33 1
2642 ATOM 2344 CG . PRO D 55 ? 75.34900 40.01800 -5.91300 1.000 47.32000 C ? D 1 33 1
2643 ATOM 2345 CD . PRO D 55 ? 75.43400 41.15500 -4.95700 1.000 47.32000 C ? D 1 33 1
2644 ATOM 2346 N . GLY D 56 ? 72.88700 39.95700 -2.21500 1.000 58.29000 N ? D 1 34 1
2645 ATOM 2347 CA . GLY D 56 ? 72.44400 39.38300 -0.96200 1.000 58.29000 C ? D 1 34 1
2646 ATOM 2348 C . GLY D 56 ? 70.98300 39.51100 -0.60900 1.000 58.29000 C ? D 1 34 1
2647 ATOM 2349 O . GLY D 56 ? 70.26100 40.34500 -1.15200 1.000 58.29000 O ? D 1 34 1
2648 ATOM 2350 N . ALA D 57 ? 70.57100 38.67500 0.34000 1.000 111.75000 N ? D 1 35 1
2649 ATOM 2351 CA . ALA D 57 ? 69.20300 38.62200 0.83500 1.000 111.75000 C ? D 1 35 1
2650 ATOM 2352 C . ALA D 57 ? 68.71400 39.94900 1.40100 1.000 111.75000 C ? D 1 35 1
2651 ATOM 2353 O . ALA D 57 ? 69.38400 40.97800 1.29100 1.000 111.75000 O ? D 1 35 1
2652 ATOM 2354 CB . ALA D 57 ? 69.07900 37.52800 1.89200 1.000 112.43000 C ? D 1 35 1
2653 ATOM 2355 N . GLN D 58 ? 67.53800 39.90200 2.01900 1.000 142.96000 N ? D 1 36 1
2654 ATOM 2356 CA . GLN D 58 ? 66.89300 41.07500 2.59600 1.000 142.96000 C ? D 1 36 1
2655 ATOM 2357 C . GLN D 58 ? 67.69300 41.83600 3.64500 1.000 142.96000 C ? D 1 36 1
2656 ATOM 2358 O . GLN D 58 ? 67.18300 42.79200 4.23100 1.000 142.96000 O ? D 1 36 1
2657 ATOM 2359 CB . GLN D 58 ? 65.53700 40.68100 3.18700 1.000 157.80000 C ? D 1 36 1
2658 ATOM 2360 CG . GLN D 58 ? 64.50800 41.79600 3.17800 1.000 157.80000 C ? D 1 36 1
2659 ATOM 2361 CD . GLN D 58 ? 63.16400 41.34600 3.71300 1.000 157.80000 C ? D 1 36 1
2660 ATOM 2362 OE1 . GLN D 58 ? 62.39500 40.68800 3.01200 1.000 157.80000 O ? D 1 36 1
2661 ATOM 2363 NE2 . GLN D 58 ? 62.87300 41.69700 4.96300 1.000 157.80000 N ? D 1 36 1
2662 ATOM 2364 N . LEU D 59 ? 68.93200 41.42200 3.89900 1.000 74.97000 N ? D 1 37 1
2663 ATOM 2365 CA . LEU D 59 ? 69.76000 42.12900 4.87300 1.000 74.97000 C ? D 1 37 1
2664 ATOM 2366 C . LEU D 59 ? 70.10300 43.46100 4.21800 1.000 74.97000 C ? D 1 37 1
2665 ATOM 2367 O . LEU D 59 ? 71.22500 43.95900 4.29900 1.000 74.97000 O ? D 1 37 1
2666 ATOM 2368 CB . LEU D 59 ? 71.03200 41.33100 5.18500 1.000 81.40000 C ? D 1 37 1
2667 ATOM 2369 CG . LEU D 59 ? 70.88700 40.22400 6.23900 1.000 81.40000 C ? D 1 37 1
2668 ATOM 2370 CD1 . LEU D 59 ? 72.25100 39.63900 6.55700 1.000 81.40000 C ? D 1 37 1
2669 ATOM 2371 CD2 . LEU D 59 ? 70.23300 40.77800 7.49900 1.000 81.40000 C ? D 1 37 1
2670 ATOM 2372 N . ILE D 60 ? 69.09600 44.01500 3.55700 1.000 64.77000 N ? D 1 38 1
2671 ATOM 2373 CA . ILE D 60 ? 69.19900 45.27000 2.84200 1.000 64.77000 C ? D 1 38 1
2672 ATOM 2374 C . ILE D 60 ? 68.22400 46.27400 3.45200 1.000 64.77000 C ? D 1 38 1
2673 ATOM 2375 O . ILE D 60 ? 67.96700 47.33600 2.88600 1.000 64.77000 O ? D 1 38 1
2674 ATOM 2376 CB . ILE D 60 ? 68.85800 45.06500 1.34200 1.000 109.21000 C ? D 1 38 1
2675 ATOM 2377 CG1 . ILE D 60 ? 67.36200 44.78600 1.17400 1.000 109.21000 C ? D 1 38 1
2676 ATOM 2378 CG2 . ILE D 60 ? 69.64700 43.88500 0.78200 1.000 109.21000 C ? D 1 38 1
2677 ATOM 2379 N . THR D 61 ? 67.67900 45.92600 4.61000 1.000 89.72000 N ? D 1 39 1
2678 ATOM 2380 CA . THR D 61 ? 66.73700 46.79500 5.30000 1.000 89.72000 C ? D 1 39 1
2679 ATOM 2381 C . THR D 61 ? 67.02400 46.75200 6.78900 1.000 89.72000 C ? D 1 39 1
2680 ATOM 2382 O . THR D 61 ? 67.13000 45.67600 7.38200 1.000 89.72000 O ? D 1 39 1
2681 ATOM 2383 CB . THR D 61 ? 65.29000 46.34500 5.05600 1.000 79.79000 C ? D 1 39 1
2682 ATOM 2384 OG1 . THR D 61 ? 65.13900 45.97700 3.68200 1.000 79.79000 O ? D 1 39 1
2683 ATOM 2385 CG2 . THR D 61 ? 64.31800 47.46700 5.37000 1.000 79.79000 C ? D 1 39 1
2684 ATOM 2386 N . TYR D 62 ? 67.15700 47.92700 7.39100 1.000 130.35000 N ? D 1 40 1
2685 ATOM 2387 CA . TYR D 62 ? 67.43600 48.01900 8.81500 1.000 130.35000 C ? D 1 40 1
2686 ATOM 2388 C . TYR D 62 ? 66.40500 47.26500 9.65000 1.000 130.35000 C ? D 1 40 1
2687 ATOM 2389 O . TYR D 62 ? 66.76900 46.47400 10.51900 1.000 130.35000 O ? D 1 40 1
2688 ATOM 2390 CB . TYR D 62 ? 67.49000 49.48500 9.24000 1.000 197.04000 C ? D 1 40 1
2689 ATOM 2391 CG . TYR D 62 ? 68.68600 50.22000 8.68400 1.000 197.04000 C ? D 1 40 1
2690 ATOM 2392 CD1 . TYR D 62 ? 69.98100 49.83900 9.03000 1.000 197.04000 C ? D 1 40 1
2691 ATOM 2393 CD2 . TYR D 62 ? 68.52600 51.29200 7.80600 1.000 197.04000 C ? D 1 40 1
2692 ATOM 2394 CE1 . TYR D 62 ? 71.09100 50.50700 8.51800 1.000 197.04000 C ? D 1 40 1
2693 ATOM 2395 CE2 . TYR D 62 ? 69.63000 51.96900 7.28600 1.000 197.04000 C ? D 1 40 1
2694 ATOM 2396 CZ . TYR D 62 ? 70.90900 51.57000 7.64700 1.000 197.04000 C ? D 1 40 1
2695 ATOM 2397 OH . TYR D 62 ? 72.00600 52.23100 7.14100 1.000 197.04000 O ? D 1 40 1
2696 ATOM 2398 N . PRO D 63 ? 65.10300 47.49200 9.39400 1.000 88.10000 N ? D 1 41 1
2697 ATOM 2399 CA . PRO D 63 ? 64.04800 46.80500 10.15500 1.000 88.10000 C ? D 1 41 1
2698 ATOM 2400 C . PRO D 63 ? 64.05100 45.29000 9.94700 1.000 88.10000 C ? D 1 41 1
2699 ATOM 2401 O . PRO D 63 ? 63.27400 44.56300 10.57500 1.000 88.10000 O ? D 1 41 1
2700 ATOM 2402 CB . PRO D 63 ? 62.74800 47.44100 9.65100 1.000 133.46000 C ? D 1 41 1
2701 ATOM 2403 CG . PRO D 63 ? 63.16300 48.66500 8.89200 1.000 133.46000 C ? D 1 41 1
2702 ATOM 2404 CD . PRO D 63 ? 64.54300 48.40600 8.38400 1.000 133.46000 C ? D 1 41 1
2703 ATOM 2405 N . ARG D 64 ? 64.92900 44.82900 9.05900 1.000 45.34000 N ? D 1 42 1
2704 ATOM 2406 CA . ARG D 64 ? 65.04900 43.41400 8.74200 1.000 45.34000 C ? D 1 42 1
2705 ATOM 2407 C . ARG D 64 ? 66.29800 42.84600 9.39600 1.000 45.34000 C ? D 1 42 1
2706 ATOM 2408 O . ARG D 64 ? 66.29600 41.72400 9.89100 1.000 45.34000 O ? D 1 42 1
2707 ATOM 2409 CB . ARG D 64 ? 65.11700 43.21800 7.22200 1.000 84.58000 C ? D 1 42 1
2708 ATOM 2410 N . ALA D 65 ? 67.36800 43.62700 9.39300 1.000 78.30000 N ? D 1 43 1
2709 ATOM 2411 CA . ALA D 65 ? 68.60800 43.18400 10.00200 1.000 78.30000 C ? D 1 43 1
2710 ATOM 2412 C . ALA D 65 ? 68.36000 42.87300 11.48200 1.000 78.30000 C ? D 1 43 1
2711 ATOM 2413 O . ALA D 65 ? 68.93000 41.92900 12.03300 1.000 78.30000 O ? D 1 43 1
2712 ATOM 2414 CB . ALA D 65 ? 69.67200 44.26500 9.84900 1.000 26.26000 C ? D 1 43 1
2713 ATOM 2415 N . LEU D 66 ? 67.49900 43.66800 12.11500 1.000 80.46000 N ? D 1 44 1
2714 ATOM 2416 CA . LEU D 66 ? 67.15800 43.48700 13.52500 1.000 80.46000 C ? D 1 44 1
2715 ATOM 2417 C . LEU D 66 ? 66.79800 42.04100 13.80800 1.000 80.46000 C ? D 1 44 1
2716 ATOM 2418 O . LEU D 66 ? 67.53300 41.31900 14.48300 1.000 80.46000 O ? D 1 44 1
2717 ATOM 2419 CB . LEU D 66 ? 65.95400 44.34700 13.90100 1.000 70.79000 C ? D 1 44 1
2718 ATOM 2420 CG . LEU D 66 ? 66.11800 45.84100 14.16800 1.000 70.79000 C ? D 1 44 1
2719 ATOM 2421 CD1 . LEU D 66 ? 64.99100 46.29100 15.08300 1.000 70.79000 C ? D 1 44 1
2720 ATOM 2422 CD2 . LEU D 66 ? 67.46500 46.13100 14.79500 1.000 70.79000 C ? D 1 44 1
2721 ATOM 2423 N . TRP D 67 ? 65.64200 41.63900 13.29000 1.000 73.25000 N ? D 1 45 1
2722 ATOM 2424 CA . TRP D 67 ? 65.13500 40.28500 13.46200 1.000 73.25000 C ? D 1 45 1
2723 ATOM 2425 C . TRP D 67 ? 66.22900 39.27300 13.12500 1.000 73.25000 C ? D 1 45 1
2724 ATOM 2426 O . TRP D 67 ? 66.17000 38.12400 13.55700 1.000 73.25000 O ? D 1 45 1
2725 ATOM 2427 CB . TRP D 67 ? 63.88900 40.08200 12.57500 1.000 86.84000 C ? D 1 45 1
2726 ATOM 2428 CG . TRP D 67 ? 63.47500 38.65300 12.35600 1.000 86.84000 C ? D 1 45 1
2727 ATOM 2429 CD1 . TRP D 67 ? 63.57000 37.94900 11.19300 1.000 86.84000 C ? D 1 45 1
2728 ATOM 2430 CD2 . TRP D 67 ? 62.91600 37.75000 13.32300 1.000 86.84000 C ? D 1 45 1
2729 ATOM 2431 NE1 . TRP D 67 ? 63.10900 36.66600 11.37000 1.000 86.84000 N ? D 1 45 1
2730 ATOM 2432 CE2 . TRP D 67 ? 62.70100 36.51600 12.66900 1.000 86.84000 C ? D 1 45 1
2731 ATOM 2433 CE3 . TRP D 67 ? 62.57600 37.86500 14.67700 1.000 86.84000 C ? D 1 45 1
2732 ATOM 2434 CZ2 . TRP D 67 ? 62.16200 35.39900 13.32200 1.000 86.84000 C ? D 1 45 1
2733 ATOM 2435 CZ3 . TRP D 67 ? 62.03800 36.75000 15.32800 1.000 86.84000 C ? D 1 45 1
2734 ATOM 2436 CH2 . TRP D 67 ? 61.83900 35.53500 14.64600 1.000 86.84000 C ? D 1 45 1
2735 ATOM 2437 N . TRP D 68 ? 67.23500 39.70600 12.36800 1.000 55.24000 N ? D 1 46 1
2736 ATOM 2438 CA . TRP D 68 ? 68.33200 38.82000 11.99900 1.000 55.24000 C ? D 1 46 1
2737 ATOM 2439 C . TRP D 68 ? 69.34100 38.78300 13.12200 1.000 55.24000 C ? D 1 46 1
2738 ATOM 2440 O . TRP D 68 ? 69.87200 37.72500 13.45900 1.000 55.24000 O ? D 1 46 1
2739 ATOM 2441 CB . TRP D 68 ? 69.03300 39.30200 10.73600 1.000 37.77000 C ? D 1 46 1
2740 ATOM 2442 CG . TRP D 68 ? 70.36000 38.65200 10.55200 1.000 37.77000 C ? D 1 46 1
2741 ATOM 2443 CD1 . TRP D 68 ? 70.59500 37.36900 10.15600 1.000 37.77000 C ? D 1 46 1
2742 ATOM 2444 CD2 . TRP D 68 ? 71.64000 39.25000 10.75900 1.000 37.77000 C ? D 1 46 1
2743 ATOM 2445 NE1 . TRP D 68 ? 71.94600 37.12900 10.10000 1.000 37.77000 N ? D 1 46 1
2744 ATOM 2446 CE2 . TRP D 68 ? 72.61300 38.26800 10.46500 1.000 37.77000 C ? D 1 46 1
2745 ATOM 2447 CE3 . TRP D 68 ? 72.06200 40.52100 11.16400 1.000 37.77000 C ? D 1 46 1
2746 ATOM 2448 CZ2 . TRP D 68 ? 73.98700 38.51600 10.56300 1.000 37.77000 C ? D 1 46 1
2747 ATOM 2449 CZ3 . TRP D 68 ? 73.42700 40.77100 11.25900 1.000 37.77000 C ? D 1 46 1
2748 ATOM 2450 CH2 . TRP D 68 ? 74.37400 39.77000 10.95800 1.000 37.77000 C ? D 1 46 1
2749 ATOM 2451 N . SER D 69 ? 69.62000 39.95500 13.68100 1.000 76.15000 N ? D 1 47 1
2750 ATOM 2452 CA . SER D 69 ? 70.55800 40.07000 14.78400 1.000 76.15000 C ? D 1 47 1
2751 ATOM 2453 C . SER D 69 ? 70.05400 39.16900 15.90000 1.000 76.15000 C ? D 1 47 1
2752 ATOM 2454 O . SER D 69 ? 70.80800 38.38800 16.47800 1.000 76.15000 O ? D 1 47 1
2753 ATOM 2455 CB . SER D 69 ? 70.61900 41.51600 15.27700 1.000 62.90000 C ? D 1 47 1
2754 ATOM 2456 OG . SER D 69 ? 71.42100 42.31300 14.42400 1.000 62.90000 O ? D 1 47 1
2755 ATOM 2457 N . VAL D 70 ? 68.76200 39.27600 16.18200 1.000 26.75000 N ? D 1 48 1
2756 ATOM 2458 CA . VAL D 70 ? 68.13600 38.47900 17.22600 1.000 26.75000 C ? D 1 48 1
2757 ATOM 2459 C . VAL D 70 ? 68.26600 36.97400 16.99200 1.000 26.75000 C ? D 1 48 1
2758 ATOM 2460 O . VAL D 70 ? 68.76600 36.25600 17.85600 1.000 26.75000 O ? D 1 48 1
2759 ATOM 2461 CB . VAL D 70 ? 66.63900 38.83000 17.36500 1.000 22.81000 C ? D 1 48 1
2760 ATOM 2462 CG1 . VAL D 70 ? 65.98800 37.93900 18.41500 1.000 22.81000 C ? D 1 48 1
2761 ATOM 2463 CG2 . VAL D 70 ? 66.48400 40.30700 17.72200 1.000 22.81000 C ? D 1 48 1
2762 ATOM 2464 N . GLU D 71 ? 67.81000 36.49600 15.83400 1.000 95.30000 N ? D 1 49 1
2763 ATOM 2465 CA . GLU D 71 ? 67.88900 35.06900 15.51400 1.000 95.30000 C ? D 1 49 1
2764 ATOM 2466 C . GLU D 71 ? 69.34100 34.62400 15.60600 1.000 95.30000 C ? D 1 49 1
2765 ATOM 2467 O . GLU D 71 ? 69.65100 33.60300 16.21700 1.000 95.30000 O ? D 1 49 1
2766 ATOM 2468 CB . GLU D 71 ? 67.34700 34.78800 14.10100 1.000 52.22000 C ? D 1 49 1
2767 ATOM 2469 N . THR D 72 ? 70.22800 35.41000 15.00800 1.000 64.31000 N ? D 1 50 1
2768 ATOM 2470 CA . THR D 72 ? 71.65400 35.10900 15.02200 1.000 64.31000 C ? D 1 50 1
2769 ATOM 2471 C . THR D 72 ? 72.19200 35.05900 16.45000 1.000 64.31000 C ? D 1 50 1
2770 ATOM 2472 O . THR D 72 ? 72.83700 34.08300 16.85100 1.000 64.31000 O ? D 1 50 1
2771 ATOM 2473 CB . THR D 72 ? 72.45900 36.17400 14.24200 1.000 104.91000 C ? D 1 50 1
2772 ATOM 2474 OG1 . THR D 72 ? 71.99900 36.23500 12.88500 1.000 104.91000 O ? D 1 50 1
2773 ATOM 2475 CG2 . THR D 72 ? 73.94600 35.83200 14.26300 1.000 104.91000 C ? D 1 50 1
2774 ATOM 2476 N . ALA D 73 ? 71.92000 36.12600 17.20000 1.000 62.99000 N ? D 1 51 1
2775 ATOM 2477 CA . ALA D 73 ? 72.36000 36.25900 18.58400 1.000 62.99000 C ? D 1 51 1
2776 ATOM 2478 C . ALA D 73 ? 71.84900 35.12000 19.45100 1.000 62.99000 C ? D 1 51 1
2777 ATOM 2479 O . ALA D 73 ? 72.55600 34.63900 20.33000 1.000 62.99000 O ? D 1 51 1
2778 ATOM 2480 CB . ALA D 73 ? 71.89300 37.58900 19.14700 1.000 59.08000 C ? D 1 51 1
2779 ATOM 2481 N . THR D 74 ? 70.61500 34.69800 19.21800 1.000 41.15000 N ? D 1 52 1
2780 ATOM 2482 CA . THR D 74 ? 70.05400 33.60000 19.98600 1.000 41.15000 C ? D 1 52 1
2781 ATOM 2483 C . THR D 74 ? 70.62700 32.33400 19.40100 1.000 41.15000 C ? D 1 52 1
2782 ATOM 2484 O . THR D 74 ? 70.54100 31.26200 20.01000 1.000 41.15000 O ? D 1 52 1
2783 ATOM 2485 CB . THR D 74 ? 68.54700 33.51100 19.82400 1.000 66.37000 C ? D 1 52 1
2784 ATOM 2486 OG1 . THR D 74 ? 67.97300 34.81300 19.95700 1.000 66.37000 O ? D 1 52 1
2785 ATOM 2487 CG2 . THR D 74 ? 67.96000 32.58100 20.86400 1.000 66.37000 C ? D 1 52 1
2786 ATOM 2488 N . THR D 75 ? 71.22500 32.48700 18.21800 1.000 67.16000 N ? D 1 53 1
2787 ATOM 2489 CA . THR D 75 ? 71.80200 31.39300 17.43700 1.000 67.16000 C ? D 1 53 1
2788 ATOM 2490 C . THR D 75 ? 70.74800 30.31500 17.25600 1.000 67.16000 C ? D 1 53 1
2789 ATOM 2491 O . THR D 75 ? 70.76400 29.26600 17.89200 1.000 67.16000 O ? D 1 53 1
2790 ATOM 2492 CB . THR D 75 ? 73.08200 30.78300 18.06900 1.000 71.11000 C ? D 1 53 1
2791 ATOM 2493 OG1 . THR D 75 ? 72.96300 29.35700 18.12500 1.000 71.11000 O ? D 1 53 1
2792 ATOM 2494 CG2 . THR D 75 ? 73.32600 31.33700 19.45300 1.000 71.11000 C ? D 1 53 1
2793 ATOM 2495 N . VAL D 76 ? 69.80400 30.62300 16.38200 1.000 163.10000 N ? D 1 54 1
2794 ATOM 2496 CA . VAL D 76 ? 68.71300 29.72900 16.06200 1.000 163.10000 C ? D 1 54 1
2795 ATOM 2497 C . VAL D 76 ? 68.80400 29.51200 14.55400 1.000 163.10000 C ? D 1 54 1
2796 ATOM 2498 O . VAL D 76 ? 68.37600 28.48400 14.02600 1.000 163.10000 O ? D 1 54 1
2797 ATOM 2499 CB . VAL D 76 ? 67.37200 30.37600 16.44100 1.000 82.84000 C ? D 1 54 1
2798 ATOM 2500 CG1 . VAL D 76 ? 66.27800 29.34800 16.42500 1.000 82.84000 C ? D 1 54 1
2799 ATOM 2501 CG2 . VAL D 76 ? 67.47500 31.00200 17.82100 1.000 82.84000 C ? D 1 54 1
2800 ATOM 2502 N . GLY D 77 ? 69.39000 30.50000 13.87900 1.000 139.35000 N ? D 1 55 1
2801 ATOM 2503 CA . GLY D 77 ? 69.57500 30.45000 12.43800 1.000 139.35000 C ? D 1 55 1
2802 ATOM 2504 C . GLY D 77 ? 68.39000 29.91100 11.67700 1.000 139.35000 C ? D 1 55 1
2803 ATOM 2505 O . GLY D 77 ? 68.39700 28.76400 11.23900 1.000 139.35000 O ? D 1 55 1
2804 ATOM 2506 N . TYR D 78 ? 67.37000 30.74300 11.51100 1.000 47.60000 N ? D 1 56 1
2805 ATOM 2507 CA . TYR D 78 ? 66.17500 30.31600 10.80000 1.000 47.60000 C ? D 1 56 1
2806 ATOM 2508 C . TYR D 78 ? 66.53300 29.99200 9.37500 1.000 47.60000 C ? D 1 56 1
2807 ATOM 2509 O . TYR D 78 ? 66.01100 29.04400 8.80800 1.000 47.60000 O ? D 1 56 1
2808 ATOM 2510 CB . TYR D 78 ? 65.10000 31.40900 10.83100 1.000 36.53000 C ? D 1 56 1
2809 ATOM 2511 CG . TYR D 78 ? 64.12700 31.23000 11.96800 1.000 36.53000 C ? D 1 56 1
2810 ATOM 2512 CD1 . TYR D 78 ? 63.57300 29.97400 12.24400 1.000 36.53000 C ? D 1 56 1
2811 ATOM 2513 CD2 . TYR D 78 ? 63.81000 32.29400 12.81100 1.000 36.53000 C ? D 1 56 1
2812 ATOM 2514 CE1 . TYR D 78 ? 62.72700 29.77600 13.34100 1.000 36.53000 C ? D 1 56 1
2813 ATOM 2515 CE2 . TYR D 78 ? 62.96300 32.11600 13.91600 1.000 36.53000 C ? D 1 56 1
2814 ATOM 2516 CZ . TYR D 78 ? 62.42300 30.85300 14.17900 1.000 36.53000 C ? D 1 56 1
2815 ATOM 2517 OH . TYR D 78 ? 61.57900 30.67800 15.26700 1.000 36.53000 O ? D 1 56 1
2816 ATOM 2518 N . GLY D 79 ? 67.44700 30.77800 8.81600 1.000 77.90000 N ? D 1 57 1
2817 ATOM 2519 CA . GLY D 79 ? 67.85700 30.58100 7.43800 1.000 77.90000 C ? D 1 57 1
2818 ATOM 2520 C . GLY D 79 ? 67.10900 31.56100 6.55200 1.000 77.90000 C ? D 1 57 1
2819 ATOM 2521 O . GLY D 79 ? 67.50400 31.84200 5.41800 1.000 77.90000 O ? D 1 57 1
2820 ATOM 2522 N . ASP D 80 ? 66.01100 32.07900 7.09100 1.000 68.75000 N ? D 1 58 1
2821 ATOM 2523 CA . ASP D 80 ? 65.17400 33.04900 6.40200 1.000 68.75000 C ? D 1 58 1
2822 ATOM 2524 C . ASP D 80 ? 66.00500 34.26300 5.98900 1.000 68.75000 C ? D 1 58 1
2823 ATOM 2525 O . ASP D 80 ? 65.64600 34.97800 5.05600 1.000 68.75000 O ? D 1 58 1
2824 ATOM 2526 CB . ASP D 80 ? 64.04400 33.49700 7.32800 1.000 106.89000 C ? D 1 58 1
2825 ATOM 2527 CG . ASP D 80 ? 64.47900 34.58500 8.29800 1.000 106.89000 C ? D 1 58 1
2826 ATOM 2528 OD1 . ASP D 80 ? 65.24400 34.29200 9.25300 1.000 106.89000 O ? D 1 58 1
2827 ATOM 2529 OD2 . ASP D 80 ? 64.04800 35.74000 8.09500 1.000 106.89000 O ? D 1 58 1
2828 ATOM 2530 N . LEU D 81 ? 67.11100 34.49100 6.69700 1.000 73.32000 N ? D 1 59 1
2829 ATOM 2531 CA . LEU D 81 ? 68.00100 35.61800 6.41800 1.000 73.32000 C ? D 1 59 1
2830 ATOM 2532 C . LEU D 81 ? 69.43300 35.34200 6.87500 1.000 73.32000 C ? D 1 59 1
2831 ATOM 2533 O . LEU D 81 ? 69.65400 34.65800 7.87900 1.000 73.32000 O ? D 1 59 1
2832 ATOM 2534 CB . LEU D 81 ? 67.49900 36.88100 7.12300 1.000 58.88000 C ? D 1 59 1
2833 ATOM 2535 CG . LEU D 81 ? 66.12200 37.44100 6.76500 1.000 58.88000 C ? D 1 59 1
2834 ATOM 2536 CD1 . LEU D 81 ? 65.85500 38.68100 7.58300 1.000 58.88000 C ? D 1 59 1
2835 ATOM 2537 CD2 . LEU D 81 ? 66.06700 37.77600 5.29800 1.000 58.88000 C ? D 1 59 1
2836 ATOM 2538 N . TYR D 82 ? 70.39200 35.88400 6.12300 1.000 53.09000 N ? D 1 60 1
2837 ATOM 2539 CA . TYR D 82 ? 71.82100 35.74800 6.41500 1.000 53.09000 C ? D 1 60 1
2838 ATOM 2540 C . TYR D 82 ? 72.70600 36.62100 5.51400 1.000 53.09000 C ? D 1 60 1
2839 ATOM 2541 O . TYR D 82 ? 72.33500 36.96900 4.39600 1.000 53.09000 O ? D 1 60 1
2840 ATOM 2542 CB . TYR D 82 ? 72.26500 34.28900 6.29900 1.000 106.71000 C ? D 1 60 1
2841 ATOM 2543 CG . TYR D 82 ? 71.95700 33.63700 4.97600 1.000 106.71000 C ? D 1 60 1
2842 ATOM 2544 CD1 . TYR D 82 ? 70.65300 33.26700 4.64900 1.000 106.71000 C ? D 1 60 1
2843 ATOM 2545 CD2 . TYR D 82 ? 72.97300 33.33600 4.07500 1.000 106.71000 C ? D 1 60 1
2844 ATOM 2546 CE1 . TYR D 82 ? 70.36800 32.60800 3.46300 1.000 106.71000 C ? D 1 60 1
2845 ATOM 2547 CE2 . TYR D 82 ? 72.70100 32.67900 2.88600 1.000 106.71000 C ? D 1 60 1
2846 ATOM 2548 CZ . TYR D 82 ? 71.39600 32.31400 2.58700 1.000 106.71000 C ? D 1 60 1
2847 ATOM 2549 OH . TYR D 82 ? 71.11900 31.63600 1.42300 1.000 106.71000 O ? D 1 60 1
2848 ATOM 2550 N . PRO D 83 ? 73.89500 36.99400 6.00200 1.000 53.84000 N ? D 1 61 1
2849 ATOM 2551 CA . PRO D 83 ? 74.77300 37.82600 5.18200 1.000 53.84000 C ? D 1 61 1
2850 ATOM 2552 C . PRO D 83 ? 75.51200 37.05200 4.09300 1.000 53.84000 C ? D 1 61 1
2851 ATOM 2553 O . PRO D 83 ? 75.76400 35.85200 4.21700 1.000 53.84000 O ? D 1 61 1
2852 ATOM 2554 CB . PRO D 83 ? 75.72900 38.43600 6.19800 1.000 75.74000 C ? D 1 61 1
2853 ATOM 2555 CG . PRO D 83 ? 75.82300 37.41300 7.26800 1.000 75.74000 C ? D 1 61 1
2854 ATOM 2556 CD . PRO D 83 ? 74.49300 36.69700 7.31700 1.000 75.74000 C ? D 1 61 1
2855 ATOM 2557 N . VAL D 84 ? 75.84900 37.76200 3.02200 1.000 63.13000 N ? D 1 62 1
2856 ATOM 2558 CA . VAL D 84 ? 76.57400 37.19300 1.89400 1.000 63.13000 C ? D 1 62 1
2857 ATOM 2559 C . VAL D 84 ? 77.77100 38.08200 1.62900 1.000 63.13000 C ? D 1 62 1
2858 ATOM 2560 O . VAL D 84 ? 78.68700 37.71000 0.90300 1.000 63.13000 O ? D 1 62 1
2859 ATOM 2561 CB . VAL D 84 ? 75.71700 37.15300 0.62400 1.000 68.22000 C ? D 1 62 1
2860 ATOM 2562 CG1 . VAL D 84 ? 76.18300 36.01300 -0.26800 1.000 68.22000 C ? D 1 62 1
2861 ATOM 2563 CG2 . VAL D 84 ? 74.25000 36.99500 0.98800 1.000 68.22000 C ? D 1 62 1
2862 ATOM 2564 N . THR D 85 ? 77.73500 39.27300 2.21300 1.000 109.83000 N ? D 1 63 1
2863 ATOM 2565 CA . THR D 85 ? 78.81900 40.23100 2.08500 1.000 109.83000 C ? D 1 63 1
2864 ATOM 2566 C . THR D 85 ? 79.91400 39.75200 3.02300 1.000 109.83000 C ? D 1 63 1
2865 ATOM 2567 O . THR D 85 ? 79.62600 39.38800 4.16300 1.000 109.83000 O ? D 1 63 1
2866 ATOM 2568 CB . THR D 85 ? 78.39100 41.62700 2.55200 1.000 75.84000 C ? D 1 63 1
2867 ATOM 2569 OG1 . THR D 85 ? 77.03200 41.86900 2.17200 1.000 75.84000 O ? D 1 63 1
2868 ATOM 2570 CG2 . THR D 85 ? 79.30300 42.68600 1.94700 1.000 75.84000 C ? D 1 63 1
2869 ATOM 2571 N . LEU D 86 ? 81.16100 39.74800 2.56200 1.000 129.02000 N ? D 1 64 1
2870 ATOM 2572 CA . LEU D 86 ? 82.25700 39.30500 3.41700 1.000 129.02000 C ? D 1 64 1
2871 ATOM 2573 C . LEU D 86 ? 82.13600 39.99300 4.77300 1.000 129.02000 C ? D 1 64 1
2872 ATOM 2574 O . LEU D 86 ? 82.18800 39.34800 5.82100 1.000 129.02000 O ? D 1 64 1
2873 ATOM 2575 CB . LEU D 86 ? 83.60700 39.64000 2.78300 1.000 179.58000 C ? D 1 64 1
2874 ATOM 2576 CG . LEU D 86 ? 84.80100 38.90200 3.39700 1.000 179.58000 C ? D 1 64 1
2875 ATOM 2577 CD1 . LEU D 86 ? 84.67900 37.40900 3.11900 1.000 179.58000 C ? D 1 64 1
2876 ATOM 2578 CD2 . LEU D 86 ? 86.10000 39.45300 2.82500 1.000 179.58000 C ? D 1 64 1
2877 ATOM 2579 N . TRP D 87 ? 81.96200 41.31000 4.73900 1.000 90.44000 N ? D 1 65 1
2878 ATOM 2580 CA . TRP D 87 ? 81.81500 42.10300 5.95000 1.000 90.44000 C ? D 1 65 1
2879 ATOM 2581 C . TRP D 87 ? 80.54600 41.68700 6.68100 1.000 90.44000 C ? D 1 65 1
2880 ATOM 2582 O . TRP D 87 ? 80.57700 41.35900 7.86500 1.000 90.44000 O ? D 1 65 1
2881 ATOM 2583 CB . TRP D 87 ? 81.75000 43.59000 5.59400 1.000 198.51000 C ? D 1 65 1
2882 ATOM 2584 CG . TRP D 87 ? 83.06900 44.29700 5.69100 1.000 198.51000 C ? D 1 65 1
2883 ATOM 2585 CD1 . TRP D 87 ? 83.27100 45.61000 6.00400 1.000 198.51000 C ? D 1 65 1
2884 ATOM 2586 CD2 . TRP D 87 ? 84.37100 43.72700 5.48700 1.000 198.51000 C ? D 1 65 1
2885 ATOM 2587 NE1 . TRP D 87 ? 84.61500 45.89400 6.00800 1.000 198.51000 N ? D 1 65 1
2886 ATOM 2588 CE2 . TRP D 87 ? 85.31300 44.75700 5.69400 1.000 198.51000 C ? D 1 65 1
2887 ATOM 2589 CE3 . TRP D 87 ? 84.83300 42.44600 5.14900 1.000 198.51000 C ? D 1 65 1
2888 ATOM 2590 CZ2 . TRP D 87 ? 86.69300 44.54600 5.57600 1.000 198.51000 C ? D 1 65 1
2889 ATOM 2591 CZ3 . TRP D 87 ? 86.20600 42.23700 5.03100 1.000 198.51000 C ? D 1 65 1
2890 ATOM 2592 CH2 . TRP D 87 ? 87.11800 43.28300 5.24400 1.000 198.51000 C ? D 1 65 1
2891 ATOM 2593 N . GLY D 88 ? 79.42700 41.70300 5.96500 1.000 70.91000 N ? D 1 66 1
2892 ATOM 2594 CA . GLY D 88 ? 78.17000 41.31400 6.56900 1.000 70.91000 C ? D 1 66 1
2893 ATOM 2595 C . GLY D 88 ? 78.32100 40.02400 7.35000 1.000 70.91000 C ? D 1 66 1
2894 ATOM 2596 O . GLY D 88 ? 77.62900 39.81500 8.34600 1.000 70.91000 O ? D 1 66 1
2895 ATOM 2597 N . ARG D 89 ? 79.22900 39.16000 6.89800 1.000 62.03000 N ? D 1 67 1
2896 ATOM 2598 CA . ARG D 89 ? 79.47800 37.88400 7.56200 1.000 62.03000 C ? D 1 67 1
2897 ATOM 2599 C . ARG D 89 ? 80.23900 38.12200 8.85900 1.000 62.03000 C ? D 1 67 1
2898 ATOM 2600 O . ARG D 89 ? 80.06300 37.39800 9.84200 1.000 62.03000 O ? D 1 67 1
2899 ATOM 2601 CB . ARG D 89 ? 80.28000 36.95200 6.65300 1.000 100.38000 C ? D 1 67 1
2900 ATOM 2602 CG . ARG D 89 ? 79.61300 36.69300 5.31400 1.000 100.38000 C ? D 1 67 1
2901 ATOM 2603 CD . ARG D 89 ? 79.64600 35.22500 4.92900 1.000 100.38000 C ? D 1 67 1
2902 ATOM 2604 NE . ARG D 89 ? 78.42800 34.82000 4.22900 1.000 100.38000 N ? D 1 67 1
2903 ATOM 2605 CZ . ARG D 89 ? 78.40300 34.03700 3.15500 1.000 100.38000 C ? D 1 67 1
2904 ATOM 2606 NH1 . ARG D 89 ? 79.53400 33.56400 2.64300 1.000 100.38000 N ? D 1 67 1
2905 ATOM 2607 NH2 . ARG D 89 ? 77.24400 33.72600 2.58900 1.000 100.38000 N ? D 1 67 1
2906 ATOM 2608 N . CYS D 90 ? 81.09000 39.14000 8.85800 1.000 70.37000 N ? D 1 68 1
2907 ATOM 2609 CA . CYS D 90 ? 81.84500 39.47400 10.05200 1.000 70.37000 C ? D 1 68 1
2908 ATOM 2610 C . CYS D 90 ? 80.82700 39.88700 11.09900 1.000 70.37000 C ? D 1 68 1
2909 ATOM 2611 O . CYS D 90 ? 80.71700 39.25900 12.15400 1.000 70.37000 O ? D 1 68 1
2910 ATOM 2612 CB . CYS D 90 ? 82.80700 40.62800 9.77700 1.000 116.71000 C ? D 1 68 1
2911 ATOM 2613 SG . CYS D 90 ? 84.47400 40.09200 9.34000 1.000 116.71000 S ? D 1 68 1
2912 ATOM 2614 N . VAL D 91 ? 80.07000 40.93700 10.78800 1.000 26.17000 N ? D 1 69 1
2913 ATOM 2615 CA . VAL D 91 ? 79.04200 41.43700 11.69500 1.000 26.17000 C ? D 1 69 1
2914 ATOM 2616 C . VAL D 91 ? 78.24100 40.26800 12.27100 1.000 26.17000 C ? D 1 69 1
2915 ATOM 2617 O . VAL D 91 ? 77.80200 40.30500 13.42600 1.000 26.17000 O ? D 1 69 1
2916 ATOM 2618 CB . VAL D 91 ? 78.08800 42.40900 10.96600 1.000 62.48000 C ? D 1 69 1
2917 ATOM 2619 CG1 . VAL D 91 ? 77.02200 42.92800 11.92300 1.000 62.48000 C ? D 1 69 1
2918 ATOM 2620 CG2 . VAL D 91 ? 78.88600 43.56500 10.39300 1.000 62.48000 C ? D 1 69 1
2919 ATOM 2621 N . ALA D 92 ? 78.05900 39.22600 11.46500 1.000 42.73000 N ? D 1 70 1
2920 ATOM 2622 CA . ALA D 92 ? 77.33000 38.05500 11.91900 1.000 42.73000 C ? D 1 70 1
2921 ATOM 2623 C . ALA D 92 ? 78.10500 37.42000 13.07300 1.000 42.73000 C ? D 1 70 1
2922 ATOM 2624 O . ALA D 92 ? 77.58800 37.27700 14.18500 1.000 42.73000 O ? D 1 70 1
2923 ATOM 2625 CB . ALA D 92 ? 77.17000 37.06200 10.77800 1.000 74.41000 C ? D 1 70 1
2924 ATOM 2626 N . VAL D 93 ? 79.35200 37.04800 12.80400 1.000 68.03000 N ? D 1 71 1
2925 ATOM 2627 CA . VAL D 93 ? 80.19900 36.43200 13.82000 1.000 68.03000 C ? D 1 71 1
2926 ATOM 2628 C . VAL D 93 ? 80.07800 37.19700 15.13200 1.000 68.03000 C ? D 1 71 1
2927 ATOM 2629 O . VAL D 93 ? 79.74200 36.63200 16.16900 1.000 68.03000 O ? D 1 71 1
2928 ATOM 2630 CB . VAL D 93 ? 81.67900 36.41700 13.37800 1.000 68.23000 C ? D 1 71 1
2929 ATOM 2631 CG1 . VAL D 93 ? 82.58700 36.59300 14.57800 1.000 68.23000 C ? D 1 71 1
2930 ATOM 2632 CG2 . VAL D 93 ? 81.99400 35.11000 12.67300 1.000 68.23000 C ? D 1 71 1
2931 ATOM 2633 N . VAL D 94 ? 80.35500 38.49000 15.07600 1.000 27.84000 N ? D 1 72 1
2932 ATOM 2634 CA . VAL D 94 ? 80.26200 39.32900 16.25800 1.000 27.84000 C ? D 1 72 1
2933 ATOM 2635 C . VAL D 94 ? 78.91700 39.15800 16.95000 1.000 27.84000 C ? D 1 72 1
2934 ATOM 2636 O . VAL D 94 ? 78.85100 38.68000 18.07300 1.000 27.84000 O ? D 1 72 1
2935 ATOM 2637 CB . VAL D 94 ? 80.42600 40.81100 15.89900 1.000 37.84000 C ? D 1 72 1
2936 ATOM 2638 CG1 . VAL D 94 ? 79.77100 41.69000 16.97000 1.000 37.84000 C ? D 1 72 1
2937 ATOM 2639 CG2 . VAL D 94 ? 81.90100 41.13700 15.73900 1.000 37.84000 C ? D 1 72 1
2938 ATOM 2640 N . VAL D 95 ? 77.84300 39.54900 16.27400 1.000 54.95000 N ? D 1 73 1
2939 ATOM 2641 CA . VAL D 95 ? 76.51600 39.43800 16.85800 1.000 54.95000 C ? D 1 73 1
2940 ATOM 2642 C . VAL D 95 ? 76.25200 38.02300 17.36800 1.000 54.95000 C ? D 1 73 1
2941 ATOM 2643 O . VAL D 95 ? 75.30900 37.79100 18.12800 1.000 54.95000 O ? D 1 73 1
2942 ATOM 2644 CB . VAL D 95 ? 75.42500 39.83100 15.84200 1.000 85.54000 C ? D 1 73 1
2943 ATOM 2645 CG1 . VAL D 95 ? 75.45600 38.88900 14.66800 1.000 85.54000 C ? D 1 73 1
2944 ATOM 2646 CG2 . VAL D 95 ? 74.05700 39.81100 16.50500 1.000 85.54000 C ? D 1 73 1
2945 ATOM 2647 N . MET D 96 ? 77.08400 37.07400 16.95100 1.000 85.43000 N ? D 1 74 1
2946 ATOM 2648 CA . MET D 96 ? 76.91700 35.70500 17.40000 1.000 85.43000 C ? D 1 74 1
2947 ATOM 2649 C . MET D 96 ? 77.50700 35.53500 18.78500 1.000 85.43000 C ? D 1 74 1
2948 ATOM 2650 O . MET D 96 ? 76.77300 35.30000 19.73900 1.000 85.43000 O ? D 1 74 1
2949 ATOM 2651 CB . MET D 96 ? 77.58700 34.73600 16.44800 1.000 86.29000 C ? D 1 74 1
2950 ATOM 2652 CG . MET D 96 ? 76.61700 33.87500 15.69700 1.000 86.29000 C ? D 1 74 1
2951 ATOM 2653 SD . MET D 96 ? 77.14500 33.78800 14.00100 1.000 86.29000 S ? D 1 74 1
2952 ATOM 2654 CE . MET D 96 ? 77.38700 32.03200 13.79600 1.000 86.29000 C ? D 1 74 1
2953 ATOM 2655 N . VAL D 97 ? 78.82700 35.65600 18.90800 1.000 71.47000 N ? D 1 75 1
2954 ATOM 2656 CA . VAL D 97 ? 79.47100 35.50200 20.21400 1.000 71.47000 C ? D 1 75 1
2955 ATOM 2657 C . VAL D 97 ? 78.73700 36.33900 21.25100 1.000 71.47000 C ? D 1 75 1
2956 ATOM 2658 O . VAL D 97 ? 78.41500 35.85300 22.33000 1.000 71.47000 O ? D 1 75 1
2957 ATOM 2659 CB . VAL D 97 ? 80.96700 35.91200 20.17900 1.000 51.14000 C ? D 1 75 1
2958 ATOM 2660 CG1 . VAL D 97 ? 81.55800 35.58100 18.82400 1.000 51.14000 C ? D 1 75 1
2959 ATOM 2661 CG2 . VAL D 97 ? 81.13500 37.39600 20.50100 1.000 51.14000 C ? D 1 75 1
2960 ATOM 2662 N . ALA D 98 ? 78.46600 37.59300 20.91300 1.000 25.22000 N ? D 1 76 1
2961 ATOM 2663 CA . ALA D 98 ? 77.74400 38.48700 21.80300 1.000 25.22000 C ? D 1 76 1
2962 ATOM 2664 C . ALA D 98 ? 76.64400 37.69400 22.49600 1.000 25.22000 C ? D 1 76 1
2963 ATOM 2665 O . ALA D 98 ? 76.44700 37.80900 23.69200 1.000 25.22000 O ? D 1 76 1
2964 ATOM 2666 CB . ALA D 98 ? 77.13000 39.62700 21.01200 1.000 59.41000 C ? D 1 76 1
2965 ATOM 2667 N . GLY D 99 ? 75.93600 36.87700 21.73300 1.000 47.88000 N ? D 1 77 1
2966 ATOM 2668 CA . GLY D 99 ? 74.87400 36.08200 22.30700 1.000 47.88000 C ? D 1 77 1
2967 ATOM 2669 C . GLY D 99 ? 75.37200 34.88000 23.08800 1.000 47.88000 C ? D 1 77 1
2968 ATOM 2670 O . GLY D 99 ? 74.95800 34.67800 24.22700 1.000 47.88000 O ? D 1 77 1
2969 ATOM 2671 N . ILE D 100 ? 76.24400 34.07200 22.48700 1.000 80.51000 N ? D 1 78 1
2970 ATOM 2672 CA . ILE D 100 ? 76.76900 32.88700 23.16400 1.000 80.51000 C ? D 1 78 1
2971 ATOM 2673 C . ILE D 100 ? 77.37300 33.31800 24.48700 1.000 80.51000 C ? D 1 78 1
2972 ATOM 2674 O . ILE D 100 ? 77.31100 32.60400 25.48900 1.000 80.51000 O ? D 1 78 1
2973 ATOM 2675 CB . ILE D 100 ? 77.88800 32.19700 22.34900 1.000 114.22000 C ? D 1 78 1
2974 ATOM 2676 CG1 . ILE D 100 ? 77.50100 32.11700 20.87400 1.000 114.22000 C ? D 1 78 1
2975 ATOM 2677 CG2 . ILE D 100 ? 78.14600 30.80100 22.89700 1.000 114.22000 C ? D 1 78 1
2976 ATOM 2678 CD1 . ILE D 100 ? 78.61800 31.61200 19.98700 1.000 114.22000 C ? D 1 78 1
2977 ATOM 2679 N . THR D 101 ? 77.95200 34.50900 24.46800 1.000 39.96000 N ? D 1 79 1
2978 ATOM 2680 CA . THR D 101 ? 78.60300 35.08500 25.62400 1.000 39.96000 C ? D 1 79 1
2979 ATOM 2681 C . THR D 101 ? 77.62000 35.79900 26.54500 1.000 39.96000 C ? D 1 79 1
2980 ATOM 2682 O . THR D 101 ? 77.41800 35.37300 27.67300 1.000 39.96000 O ? D 1 79 1
2981 ATOM 2683 CB . THR D 101 ? 79.70700 36.04100 25.14900 1.000 68.57000 C ? D 1 79 1
2982 ATOM 2684 OG1 . THR D 101 ? 80.94000 35.31500 25.06600 1.000 68.57000 O ? D 1 79 1
2983 ATOM 2685 CG2 . THR D 101 ? 79.85000 37.23700 26.08400 1.000 68.57000 C ? D 1 79 1
2984 ATOM 2686 N . SER D 102 ? 77.00300 36.87600 26.07300 1.000 76.60000 N ? D 1 80 1
2985 ATOM 2687 CA . SER D 102 ? 76.05600 37.60900 26.90400 1.000 76.60000 C ? D 1 80 1
2986 ATOM 2688 C . SER D 102 ? 75.14300 36.65800 27.67200 1.000 76.60000 C ? D 1 80 1
2987 ATOM 2689 O . SER D 102 ? 74.76600 36.93100 28.80900 1.000 76.60000 O ? D 1 80 1
2988 ATOM 2690 CB . SER D 102 ? 75.20400 38.55100 26.05100 1.000 127.74000 C ? D 1 80 1
2989 ATOM 2691 OG . SER D 102 ? 73.82400 38.38300 26.33100 1.000 127.74000 O ? D 1 80 1
2990 ATOM 2692 N . PHE D 103 ? 74.79300 35.53700 27.05500 1.000 62.47000 N ? D 1 81 1
2991 ATOM 2693 CA . PHE D 103 ? 73.91700 34.57800 27.71100 1.000 62.47000 C ? D 1 81 1
2992 ATOM 2694 C . PHE D 103 ? 74.67600 33.67600 28.66800 1.000 62.47000 C ? D 1 81 1
2993 ATOM 2695 O . PHE D 103 ? 74.13300 33.24300 29.68200 1.000 62.47000 O ? D 1 81 1
2994 ATOM 2696 CB . PHE D 103 ? 73.17700 33.74100 26.67100 1.000 87.43000 C ? D 1 81 1
2995 ATOM 2697 CG . PHE D 103 ? 71.84500 34.30500 26.29700 1.000 87.43000 C ? D 1 81 1
2996 ATOM 2698 CD1 . PHE D 103 ? 70.81400 34.34700 27.22700 1.000 87.43000 C ? D 1 81 1
2997 ATOM 2699 CD2 . PHE D 103 ? 71.62900 34.83200 25.03100 1.000 87.43000 C ? D 1 81 1
2998 ATOM 2700 CE1 . PHE D 103 ? 69.58700 34.90700 26.90400 1.000 87.43000 C ? D 1 81 1
2999 ATOM 2701 CE2 . PHE D 103 ? 70.40600 35.39600 24.69700 1.000 87.43000 C ? D 1 81 1
3000 ATOM 2702 CZ . PHE D 103 ? 69.38300 35.43400 25.63500 1.000 87.43000 C ? D 1 81 1
3001 ATOM 2703 N . GLY D 104 ? 75.93500 33.39900 28.34700 1.000 94.57000 N ? D 1 82 1
3002 ATOM 2704 CA . GLY D 104 ? 76.74600 32.55600 29.20600 1.000 94.57000 C ? D 1 82 1
3003 ATOM 2705 C . GLY D 104 ? 76.82400 33.11700 30.61000 1.000 94.57000 C ? D 1 82 1
3004 ATOM 2706 O . GLY D 104 ? 76.62400 32.40000 31.58800 1.000 94.57000 O ? D 1 82 1
3005 ATOM 2707 N . LEU D 105 ? 77.11700 34.40800 30.70600 1.000 94.18000 N ? D 1 83 1
3006 ATOM 2708 CA . LEU D 105 ? 77.20700 35.07100 31.99300 1.000 94.18000 C ? D 1 83 1
3007 ATOM 2709 C . LEU D 105 ? 75.95800 34.77500 32.80900 1.000 94.18000 C ? D 1 83 1
3008 ATOM 2710 O . LEU D 105 ? 76.04700 34.29700 33.94000 1.000 94.18000 O ? D 1 83 1
3009 ATOM 2711 CB . LEU D 105 ? 77.34800 36.57600 31.79900 1.000 109.91000 C ? D 1 83 1
3010 ATOM 2712 CG . LEU D 105 ? 78.77700 37.10000 31.92400 1.000 109.91000 C ? D 1 83 1
3011 ATOM 2713 CD1 . LEU D 105 ? 79.33500 37.40600 30.54300 1.000 109.91000 C ? D 1 83 1
3012 ATOM 2714 CD2 . LEU D 105 ? 78.78300 38.34100 32.79400 1.000 109.91000 C ? D 1 83 1
3013 ATOM 2715 N . VAL D 106 ? 74.79300 35.05600 32.23100 1.000 51.57000 N ? D 1 84 1
3014 ATOM 2716 CA . VAL D 106 ? 73.52900 34.80800 32.91900 1.000 51.57000 C ? D 1 84 1
3015 ATOM 2717 C . VAL D 106 ? 73.49100 33.38900 33.47400 1.000 51.57000 C ? D 1 84 1
3016 ATOM 2718 O . VAL D 106 ? 72.90000 33.14500 34.52300 1.000 51.57000 O ? D 1 84 1
3017 ATOM 2719 CB . VAL D 106 ? 72.32600 35.00200 31.97800 1.000 47.00000 C ? D 1 84 1
3018 ATOM 2720 CG1 . VAL D 106 ? 71.02600 34.70000 32.71600 1.000 47.00000 C ? D 1 84 1
3019 ATOM 2721 CG2 . VAL D 106 ? 72.31800 36.42000 31.44500 1.000 47.00000 C ? D 1 84 1
3020 ATOM 2722 N . THR D 107 ? 74.11000 32.45000 32.76800 1.000 63.08000 N ? D 1 85 1
3021 ATOM 2723 CA . THR D 107 ? 74.13800 31.07900 33.24600 1.000 63.08000 C ? D 1 85 1
3022 ATOM 2724 C . THR D 107 ? 75.12500 31.03300 34.39300 1.000 63.08000 C ? D 1 85 1
3023 ATOM 2725 O . THR D 107 ? 74.87400 30.39200 35.41000 1.000 63.08000 O ? D 1 85 1
3024 ATOM 2726 CB . THR D 107 ? 74.59200 30.09400 32.15600 1.000 122.85000 C ? D 1 85 1
3025 ATOM 2727 OG1 . THR D 107 ? 73.44200 29.44900 31.60300 1.000 122.85000 O ? D 1 85 1
3026 ATOM 2728 CG2 . THR D 107 ? 75.51600 29.02700 32.73500 1.000 122.85000 C ? D 1 85 1
3027 ATOM 2729 N . ALA D 108 ? 76.25100 31.71900 34.21800 1.000 66.80000 N ? D 1 86 1
3028 ATOM 2730 CA . ALA D 108 ? 77.28100 31.77400 35.24500 1.000 66.80000 C ? D 1 86 1
3029 ATOM 2731 C . ALA D 108 ? 76.63200 32.31100 36.50300 1.000 66.80000 C ? D 1 86 1
3030 ATOM 2732 O . ALA D 108 ? 76.66500 31.67400 37.55500 1.000 66.80000 O ? D 1 86 1
3031 ATOM 2733 CB . ALA D 108 ? 78.40800 32.69100 34.80800 1.000 57.88000 C ? D 1 86 1
3032 ATOM 2734 N . ALA D 109 ? 76.03500 33.48900 36.38000 1.000 66.86000 N ? D 1 87 1
3033 ATOM 2735 CA . ALA D 109 ? 75.35500 34.12300 37.49800 1.000 66.86000 C ? D 1 87 1
3034 ATOM 2736 C . ALA D 109 ? 74.54300 33.07500 38.24600 1.000 66.86000 C ? D 1 87 1
3035 ATOM 2737 O . ALA D 109 ? 74.73500 32.85600 39.43500 1.000 66.86000 O ? D 1 87 1
3036 ATOM 2738 CB . ALA D 109 ? 74.43700 35.22600 36.98800 1.000 21.49000 C ? D 1 87 1
3037 ATOM 2739 N . LEU D 110 ? 73.64400 32.41700 37.53200 1.000 57.04000 N ? D 1 88 1
3038 ATOM 2740 CA . LEU D 110 ? 72.79200 31.39800 38.12900 1.000 57.04000 C ? D 1 88 1
3039 ATOM 2741 C . LEU D 110 ? 73.56200 30.21300 38.71300 1.000 57.04000 C ? D 1 88 1
3040 ATOM 2742 O . LEU D 110 ? 73.16100 29.65400 39.73000 1.000 57.04000 O ? D 1 88 1
3041 ATOM 2743 CB . LEU D 110 ? 71.78800 30.89400 37.08800 1.000 93.49000 C ? D 1 88 1
3042 ATOM 2744 CG . LEU D 110 ? 70.48500 31.69100 36.96200 1.000 93.49000 C ? D 1 88 1
3043 ATOM 2745 CD1 . LEU D 110 ? 70.77700 33.11600 36.50700 1.000 93.49000 C ? D 1 88 1
3044 ATOM 2746 CD2 . LEU D 110 ? 69.56300 30.98900 35.98100 1.000 93.49000 C ? D 1 88 1
3045 ATOM 2747 N . ALA D 111 ? 74.66100 29.83000 38.07000 1.000 122.81000 N ? D 1 89 1
3046 ATOM 2748 CA . ALA D 111 ? 75.45700 28.70000 38.53900 1.000 122.81000 C ? D 1 89 1
3047 ATOM 2749 C . ALA D 111 ? 76.00400 28.94100 39.93400 1.000 122.81000 C ? D 1 89 1
3048 ATOM 2750 O . ALA D 111 ? 76.13300 28.00700 40.72000 1.000 122.81000 O ? D 1 89 1
3049 ATOM 2751 CB . ALA D 111 ? 76.60600 28.42500 37.57600 1.000 86.13000 C ? D 1 89 1
3050 ATOM 2752 N . THR D 112 ? 76.32600 30.19200 40.24100 1.000 128.65000 N ? D 1 90 1
3051 ATOM 2753 CA . THR D 112 ? 76.86900 30.52900 41.55300 1.000 128.65000 C ? D 1 90 1
3052 ATOM 2754 C . THR D 112 ? 75.76600 30.79300 42.57300 1.000 128.65000 C ? D 1 90 1
3053 ATOM 2755 O . THR D 112 ? 75.87700 30.40300 43.73500 1.000 128.65000 O ? D 1 90 1
3054 ATOM 2756 CB . THR D 112 ? 77.78100 31.77400 41.48200 1.000 92.80000 C ? D 1 90 1
3055 ATOM 2757 OG1 . THR D 112 ? 77.04200 32.93100 41.88600 1.000 92.80000 O ? D 1 90 1
3056 ATOM 2758 CG2 . THR D 112 ? 78.29000 31.98000 40.07500 1.000 92.80000 C ? D 1 90 1
3057 ATOM 2759 N . TRP D 113 ? 74.70100 31.45700 42.13400 1.000 116.90000 N ? D 1 91 1
3058 ATOM 2760 CA . TRP D 113 ? 73.58100 31.77400 43.01200 1.000 116.90000 C ? D 1 91 1
3059 ATOM 2761 C . TRP D 113 ? 72.92300 30.48700 43.49800 1.000 116.90000 C ? D 1 91 1
3060 ATOM 2762 O . TRP D 113 ? 71.95600 30.51000 44.26200 1.000 116.90000 O ? D 1 91 1
3061 ATOM 2763 CB . TRP D 113 ? 72.56200 32.64500 42.26500 1.000 187.44000 C ? D 1 91 1
3062 ATOM 2764 CG . TRP D 113 ? 71.36300 33.02600 43.08200 1.000 187.44000 C ? D 1 91 1
3063 ATOM 2765 CD1 . TRP D 113 ? 71.31300 33.92700 44.11100 1.000 187.44000 C ? D 1 91 1
3064 ATOM 2766 CD2 . TRP D 113 ? 70.03000 32.52300 42.92000 1.000 187.44000 C ? D 1 91 1
3065 ATOM 2767 NE1 . TRP D 113 ? 70.03200 34.01700 44.59900 1.000 187.44000 N ? D 1 91 1
3066 ATOM 2768 CE2 . TRP D 113 ? 69.22700 33.17000 43.88900 1.000 187.44000 C ? D 1 91 1
3067 ATOM 2769 CE3 . TRP D 113 ? 69.44200 31.59400 42.05300 1.000 187.44000 C ? D 1 91 1
3068 ATOM 2770 CZ2 . TRP D 113 ? 67.85800 32.90900 44.01000 1.000 187.44000 C ? D 1 91 1
3069 ATOM 2771 CZ3 . TRP D 113 ? 68.08900 31.33900 42.17500 1.000 187.44000 C ? D 1 91 1
3070 ATOM 2772 CH2 . TRP D 113 ? 67.30800 31.99200 43.14400 1.000 187.44000 C ? D 1 91 1
3071 ATOM 2773 N . PHE D 114 ? 73.45600 29.36100 43.03600 1.000 94.93000 N ? D 1 92 1
3072 ATOM 2774 CA . PHE D 114 ? 72.95600 28.05500 43.43000 1.000 94.93000 C ? D 1 92 1
3073 ATOM 2775 C . PHE D 114 ? 73.99200 27.45200 44.35900 1.000 94.93000 C ? D 1 92 1
3074 ATOM 2776 O . PHE D 114 ? 73.72200 26.49400 45.07600 1.000 94.93000 O ? D 1 92 1
3075 ATOM 2777 CB . PHE D 114 ? 72.74500 27.17000 42.20000 1.000 140.41000 C ? D 1 92 1
3076 ATOM 2778 CG . PHE D 114 ? 71.34600 27.21900 41.65800 1.000 140.41000 C ? D 1 92 1
3077 ATOM 2779 CD1 . PHE D 114 ? 70.39600 28.05700 42.23700 1.000 140.41000 C ? D 1 92 1
3078 ATOM 2780 CD2 . PHE D 114 ? 70.97600 26.43600 40.57300 1.000 140.41000 C ? D 1 92 1
3079 ATOM 2781 CE1 . PHE D 114 ? 69.09700 28.11600 41.74500 1.000 140.41000 C ? D 1 92 1
3080 ATOM 2782 CE2 . PHE D 114 ? 69.67300 26.48700 40.07000 1.000 140.41000 C ? D 1 92 1
3081 ATOM 2783 CZ . PHE D 114 ? 68.73200 27.33100 40.66000 1.000 140.41000 C ? D 1 92 1
3082 ATOM 2784 N . VAL D 115 ? 75.18200 28.04300 44.33600 1.000 154.47000 N ? D 1 93 1
3083 ATOM 2785 CA . VAL D 115 ? 76.28800 27.62800 45.18100 1.000 154.47000 C ? D 1 93 1
3084 ATOM 2786 C . VAL D 115 ? 76.20900 28.52500 46.42300 1.000 154.47000 C ? D 1 93 1
3085 ATOM 2787 O . VAL D 115 ? 76.67900 28.16100 47.50500 1.000 154.47000 O ? D 1 93 1
3086 ATOM 2788 CB . VAL D 115 ? 77.64400 27.81800 44.44400 1.000 119.78000 C ? D 1 93 1
3087 ATOM 2789 CG1 . VAL D 115 ? 78.78300 27.95100 45.43900 1.000 119.78000 C ? D 1 93 1
3088 ATOM 2790 CG2 . VAL D 115 ? 77.89000 26.63800 43.52600 1.000 119.78000 C ? D 1 93 1
3089 ATOM 2791 N . GLY D 116 ? 75.59800 29.69900 46.25000 1.000 147.03000 N ? D 1 94 1
3090 ATOM 2792 CA . GLY D 116 ? 75.43000 30.64400 47.34600 1.000 147.03000 C ? D 1 94 1
3091 ATOM 2793 C . GLY D 116 ? 74.38400 30.11000 48.30500 1.000 147.03000 C ? D 1 94 1
3092 ATOM 2794 O . GLY D 116 ? 73.66900 30.85700 48.97800 1.000 147.03000 O ? D 1 94 1
3093 ATOM 2795 N . ARG D 117 ? 74.29800 28.78600 48.33200 1.000 81.26000 N ? D 1 95 1
3094 ATOM 2796 CA . ARG D 117 ? 73.38400 28.04900 49.18600 1.000 81.26000 C ? D 1 95 1
3095 ATOM 2797 C . ARG D 117 ? 74.15100 26.79100 49.57700 1.000 81.26000 C ? D 1 95 1
3096 ATOM 2798 O . ARG D 117 ? 73.67600 25.66000 49.41500 1.000 81.26000 O ? D 1 95 1
3097 ATOM 2799 CB . ARG D 117 ? 72.10600 27.68900 48.42900 1.000 129.09000 C ? D 1 95 1
3098 ATOM 2800 CG . ARG D 117 ? 71.00600 28.72700 48.56700 1.000 129.09000 C ? D 1 95 1
3099 ATOM 2801 CD . ARG D 117 ? 70.15300 28.46000 49.79000 1.000 129.09000 C ? D 1 95 1
3100 ATOM 2802 NE . ARG D 117 ? 69.15500 29.50500 49.99300 1.000 129.09000 N ? D 1 95 1
3101 ATOM 2803 N . GLU D 118 ? 75.36600 27.02400 50.06900 1.000 219.72000 N ? D 1 96 1
3102 ATOM 2804 CA . GLU D 118 ? 76.27200 25.97400 50.51800 1.000 219.72000 C ? D 1 96 1
3103 ATOM 2805 C . GLU D 118 ? 76.33000 26.03100 52.04200 1.000 219.72000 C ? D 1 96 1
3104 ATOM 2806 O . GLU D 118 ? 76.70900 25.06400 52.70200 1.000 219.72000 O ? D 1 96 1
3105 ATOM 2807 CB . GLU D 118 ? 77.67500 26.20700 49.94700 1.000 193.70000 C ? D 1 96 1
3106 ATOM 2808 CG . GLU D 118 ? 78.37100 27.45300 50.49800 1.000 193.70000 C ? D 1 96 1
3107 ATOM 2809 CD . GLU D 118 ? 79.82800 27.55900 50.07400 1.000 193.70000 C ? D 1 96 1
3108 ATOM 2810 OE1 . GLU D 118 ? 80.39400 26.55100 49.59700 1.000 193.70000 O ? D 1 96 1
3109 ATOM 2811 OE2 . GLU D 118 ? 80.40900 28.65700 50.21900 1.000 193.70000 O ? D 1 96 1
3110 ATOM 2812 N . GLN D 119 ? 75.95200 27.18100 52.58800 1.000 165.84000 N ? D 1 97 1
3111 ATOM 2813 CA . GLN D 119 ? 75.94500 27.40200 54.02500 1.000 165.84000 C ? D 1 97 1
3112 ATOM 2814 C . GLN D 119 ? 74.91300 26.48000 54.69300 1.000 165.84000 C ? D 1 97 1
3113 ATOM 2815 O . GLN D 119 ? 75.22600 25.92400 55.76600 1.000 165.84000 O ? D 1 97 1
3114 ATOM 2816 CB . GLN D 119 ? 75.59100 28.86200 54.30000 1.000 171.94000 C ? D 1 97 1
3115 ATOM 2817 CG . GLN D 119 ? 74.11600 29.08900 54.13300 1.000 171.94000 C ? D 1 97 1
3116 ATOM 2818 CD . GLN D 119 ? 73.71100 30.33800 53.39300 1.000 171.94000 C ? D 1 97 1
3117 ATOM 2819 OE1 . GLN D 119 ? 72.82000 31.03800 53.83300 1.000 171.94000 O ? D 1 97 1
3118 ATOM 2820 NE2 . GLN D 119 ? 74.34400 30.61700 52.27000 1.000 171.94000 N ? D 1 97 1
3119 HETATM 2821 K . K A 401 ? 67.86800 26.59500 9.01700 1.000 57.73000 K ? E 2 . 1
3120 HETATM 2822 K . K A 402 ? 70.57400 26.59000 15.81600 1.000 74.76000 K ? E 2 . 1
3121 HETATM 2823 K . K A 403 ? 71.81500 26.47800 18.86700 1.000 75.52000 K ? E 2 . 1
3122 HETATM 2824 O . HOH B 500 ? 69.12000 26.48000 12.18900 1.000 66.21000 O ? F 3 . 1
3123
3124data_comp_ALA
3125loop_
3126 _chem_comp_atom.comp_id
3127 _chem_comp_atom.atom_id
3128 _chem_comp_atom.type_symbol
3129 _chem_comp_atom.type_energy
3130 _chem_comp_atom.partial_charge
3131 ALA N N NH1 -0.204
3132 ALA H H HNH1 0.204
3133 ALA CA C CH1 0.058
3134 ALA HA H HCH1 0.046
3135 ALA CB C CH3 -0.120
3136 ALA HB1 H HCH3 0.040
3137 ALA HB2 H HCH3 0.040
3138 ALA HB3 H HCH3 0.040
3139 ALA C C C 0.318
3140 ALA O O O -0.422
3141
3142loop_
3143 _chem_comp_tree.comp_id
3144 _chem_comp_tree.atom_id
3145 _chem_comp_tree.atom_back
3146 _chem_comp_tree.atom_forward
3147 _chem_comp_tree.connect_type
3148 ALA N n/a CA START
3149 ALA H N . .
3150 ALA CA N C .
3151 ALA HA CA . .
3152 ALA CB CA HB3 .
3153 ALA HB1 CB . .
3154 ALA HB2 CB . .
3155 ALA HB3 CB . .
3156 ALA C CA . END
3157 ALA O C . .
3158
3159loop_
3160 _chem_comp_bond.comp_id
3161 _chem_comp_bond.atom_id_1
3162 _chem_comp_bond.atom_id_2
3163 _chem_comp_bond.type
3164 _chem_comp_bond.value_dist
3165 _chem_comp_bond.value_dist_esd
3166 _chem_comp_bond.value_dist_neutron
3167 ALA N H single 0.860 0.020 1.020
3168 ALA N CA single 1.458 0.019 1.458
3169 ALA CA HA single 0.970 0.020 1.090
3170 ALA CA CB single 1.521 0.033 1.521
3171 ALA CB HB1 single 0.970 0.020 1.090
3172 ALA CB HB2 single 0.970 0.020 1.090
3173 ALA CB HB3 single 0.970 0.020 1.090
3174 ALA CA C single 1.525 0.021 1.525
3175 ALA C O double 1.231 0.020 1.231
3176
3177loop_
3178 _chem_comp_angle.comp_id
3179 _chem_comp_angle.atom_id_1
3180 _chem_comp_angle.atom_id_2
3181 _chem_comp_angle.atom_id_3
3182 _chem_comp_angle.value_angle
3183 _chem_comp_angle.value_angle_esd
3184 ALA H N CA 114.000 3.000
3185 ALA HA CA CB 109.000 3.000
3186 ALA CB CA C 110.500 1.500
3187 ALA HA CA C 109.000 3.000
3188 ALA N CA HA 110.000 3.000
3189 ALA N CA CB 110.400 1.500
3190 ALA HB1 CB HB2 110.000 3.000
3191 ALA HB2 CB HB3 110.000 3.000
3192 ALA HB1 CB HB3 110.000 3.000
3193 ALA CA CB HB1 109.000 3.000
3194 ALA CA CB HB2 109.000 3.000
3195 ALA CA CB HB3 109.000 3.000
3196 ALA N CA C 111.000 2.800
3197 ALA CA C O 120.800 1.700
3198
3199loop_
3200 _chem_comp_tor.comp_id
3201 _chem_comp_tor.id
3202 _chem_comp_tor.atom_id_1
3203 _chem_comp_tor.atom_id_2
3204 _chem_comp_tor.atom_id_3
3205 _chem_comp_tor.atom_id_4
3206 _chem_comp_tor.value_angle
3207 _chem_comp_tor.value_angle_esd
3208 _chem_comp_tor.period
3209 ALA hh1 N CA CB HB3 60.000 15.000 3
3210
3211loop_
3212 _chem_comp_chir.comp_id
3213 _chem_comp_chir.id
3214 _chem_comp_chir.atom_id_centre
3215 _chem_comp_chir.atom_id_1
3216 _chem_comp_chir.atom_id_2
3217 _chem_comp_chir.atom_id_3
3218 _chem_comp_chir.volume_sign
3219 ALA chir_01 CA N CB C negativ
3220
3221data_comp_LEU
3222loop_
3223 _chem_comp_atom.comp_id
3224 _chem_comp_atom.atom_id
3225 _chem_comp_atom.type_symbol
3226 _chem_comp_atom.type_energy
3227 _chem_comp_atom.partial_charge
3228 LEU N N NH1 -0.204
3229 LEU H H HNH1 0.204
3230 LEU CA C CH1 0.058
3231 LEU HA H HCH1 0.046
3232 LEU CB C CH2 -0.076
3233 LEU HB1 H HCH2 0.038
3234 LEU HB2 H HCH2 0.038
3235 LEU CG C CH1 -0.038
3236 LEU HG H HCH1 0.038
3237 LEU CD1 C CH3 -0.114
3238 LEU HD11 H HCH3 0.038
3239 LEU HD12 H HCH3 0.038
3240 LEU HD13 H HCH3 0.038
3241 LEU CD2 C CH3 -0.114
3242 LEU HD21 H HCH3 0.038
3243 LEU HD22 H HCH3 0.038
3244 LEU HD23 H HCH3 0.038
3245 LEU C C C 0.318
3246 LEU O O O -0.422
3247
3248loop_
3249 _chem_comp_tree.comp_id
3250 _chem_comp_tree.atom_id
3251 _chem_comp_tree.atom_back
3252 _chem_comp_tree.atom_forward
3253 _chem_comp_tree.connect_type
3254 LEU N n/a CA START
3255 LEU H N . .
3256 LEU CA N C .
3257 LEU HA CA . .
3258 LEU CB CA CG .
3259 LEU HB1 CB . .
3260 LEU HB2 CB . .
3261 LEU CG CB CD2 .
3262 LEU HG CG . .
3263 LEU CD1 CG HD13 .
3264 LEU HD11 CD1 . .
3265 LEU HD12 CD1 . .
3266 LEU HD13 CD1 . .
3267 LEU CD2 CG HD23 .
3268 LEU HD21 CD2 . .
3269 LEU HD22 CD2 . .
3270 LEU HD23 CD2 . .
3271 LEU C CA . END
3272 LEU O C . .
3273
3274loop_
3275 _chem_comp_bond.comp_id
3276 _chem_comp_bond.atom_id_1
3277 _chem_comp_bond.atom_id_2
3278 _chem_comp_bond.type
3279 _chem_comp_bond.value_dist
3280 _chem_comp_bond.value_dist_esd
3281 _chem_comp_bond.value_dist_neutron
3282 LEU N H coval 0.860 0.020 1.020
3283 LEU N CA coval 1.458 0.019 1.458
3284 LEU CA HA coval 0.970 0.020 1.090
3285 LEU CA CB coval 1.530 0.020 1.530
3286 LEU CB HB1 coval 0.970 0.020 1.090
3287 LEU CB HB2 coval 0.970 0.020 1.090
3288 LEU CB CG coval 1.530 0.020 1.530
3289 LEU CG HG coval 0.970 0.020 1.090
3290 LEU CG CD1 coval 1.521 0.033 1.521
3291 LEU CD1 HD11 coval 0.970 0.020 1.090
3292 LEU CD1 HD12 coval 0.970 0.020 1.090
3293 LEU CD1 HD13 coval 0.970 0.020 1.090
3294 LEU CG CD2 coval 1.521 0.033 1.521
3295 LEU CD2 HD21 coval 0.970 0.020 1.090
3296 LEU CD2 HD22 coval 0.970 0.020 1.090
3297 LEU CD2 HD23 coval 0.970 0.020 1.090
3298 LEU CA C coval 1.525 0.021 1.525
3299 LEU C O coval 1.231 0.020 1.231
3300
3301loop_
3302 _chem_comp_angle.comp_id
3303 _chem_comp_angle.atom_id_1
3304 _chem_comp_angle.atom_id_2
3305 _chem_comp_angle.atom_id_3
3306 _chem_comp_angle.value_angle
3307 _chem_comp_angle.value_angle_esd
3308 LEU H N CA 114.000 3.000
3309 LEU HA CA CB 109.000 3.000
3310 LEU CB CA C 110.100 1.900
3311 LEU HA CA C 109.000 3.000
3312 LEU N CA HA 110.000 3.000
3313 LEU N CA CB 110.500 1.700
3314 LEU HB1 CB HB2 110.000 3.000
3315 LEU HB2 CB CG 108.000 3.000
3316 LEU HB1 CB CG 108.000 3.000
3317 LEU CA CB HB1 109.000 3.000
3318 LEU CA CB HB2 109.000 3.000
3319 LEU CA CB CG 116.300 3.500
3320 LEU HG CG CD1 108.000 3.000
3321 LEU CD1 CG CD2 110.800 2.200
3322 LEU HG CG CD2 108.000 3.000
3323 LEU CB CG HG 109.000 3.000
3324 LEU CB CG CD1 110.700 3.000
3325 LEU HD11 CD1 HD12 110.000 3.000
3326 LEU HD12 CD1 HD13 110.000 3.000
3327 LEU HD11 CD1 HD13 110.000 3.000
3328 LEU CG CD1 HD11 109.000 3.000
3329 LEU CG CD1 HD12 109.000 3.000
3330 LEU CG CD1 HD13 109.000 3.000
3331 LEU CB CG CD2 110.700 3.000
3332 LEU HD21 CD2 HD22 110.000 3.000
3333 LEU HD22 CD2 HD23 110.000 3.000
3334 LEU HD21 CD2 HD23 110.000 3.000
3335 LEU CG CD2 HD21 109.000 3.000
3336 LEU CG CD2 HD22 109.000 3.000
3337 LEU CG CD2 HD23 109.000 3.000
3338 LEU N CA C 111.000 2.800
3339 LEU CA C O 120.800 1.700
3340
3341loop_
3342 _chem_comp_tor.comp_id
3343 _chem_comp_tor.id
3344 _chem_comp_tor.atom_id_1
3345 _chem_comp_tor.atom_id_2
3346 _chem_comp_tor.atom_id_3
3347 _chem_comp_tor.atom_id_4
3348 _chem_comp_tor.value_angle
3349 _chem_comp_tor.value_angle_esd
3350 _chem_comp_tor.period
3351 LEU chi1 N CA CB CG 180.000 15.000 3
3352 LEU chi2 CA CB CG CD1 180.000 15.000 3
3353 LEU hh1 CB CG CD1 HD13 60.000 30.000 3
3354 LEU hh2 CB CG CD2 HD23 60.000 30.000 3
3355
3356loop_
3357 _chem_comp_chir.comp_id
3358 _chem_comp_chir.id
3359 _chem_comp_chir.atom_id_centre
3360 _chem_comp_chir.atom_id_1
3361 _chem_comp_chir.atom_id_2
3362 _chem_comp_chir.atom_id_3
3363 _chem_comp_chir.volume_sign
3364 LEU chir_01 CA N CB C negativ
3365 LEU chir_02 CG CB CD1 CD2 both
3366
3367loop_
3368 _chem_comp_rotamer_info.comp_id
3369 _chem_comp_rotamer_info.phil_str
3370 LEU
3371;
3372tor_ids = chi1 chi2 hh1 hh2
3373tor_atom_ids = chi1 N CA CB CG
3374tor_atom_ids = chi2 CA CB CG CD1
3375rotamer {
3376 id = pp
3377 frequency_annotation = "<1%"
3378 frequency = 0.0045
3379 angles = 61.4 83.1 60 60
3380}
3381rotamer {
3382 id = pt
3383 frequency_annotation = "<1%"
3384 frequency = 0.0033
3385 angles = 72.7 164.8 60 60
3386}
3387rotamer {
3388 id = tt
3389 frequency = 0.0137
3390 angles = -172.5 153.4 60 60
3391}
3392rotamer {
3393 id = tp
3394 frequency = 0.3017
3395 angles = -177.3 62.6 60 60
3396}
3397rotamer {
3398 id = tm
3399 frequency_annotation = "<1%"
3400 frequency = 0.0013
3401 angles = -171.8 -75.0 60 60
3402}
3403rotamer {
3404 id = mm
3405 frequency_annotation = "<1%"
3406 frequency = 0.0042
3407 angles = -82.8 -63.9 60 60
3408}
3409rotamer {
3410 id = mt
3411 frequency = 0.6448
3412 angles = -65.8 174.3 60 60
3413}
3414rotamer {
3415 id = mp
3416 frequency = 0.0235
3417 angles = -77.4 71.5 60 60
3418}
3419;
3420
3421data_comp_HIS
3422loop_
3423 _chem_comp_atom.comp_id
3424 _chem_comp_atom.atom_id
3425 _chem_comp_atom.type_symbol
3426 _chem_comp_atom.type_energy
3427 _chem_comp_atom.partial_charge
3428 HIS N N NH1 -0.204
3429 HIS H H HNH1 0.204
3430 HIS CA C CH1 0.058
3431 HIS HA H HCH1 0.046
3432 HIS CB C CH2 -0.050
3433 HIS HB1 H HCH2 0.041
3434 HIS HB2 H HCH2 0.041
3435 HIS CG C CR5 0.048
3436 HIS ND1 N NR15 0.013
3437 HIS HD1 H HNR5 0.192
3438 HIS CE1 C CR15 0.191
3439 HIS HE1 H HCR5 0.068
3440 HIS NE2 N NR15 -0.585
3441 HIS HE2 H HNR5 1.000
3442 HIS CD2 C CR15 -0.021
3443 HIS HD2 H HCR5 0.062
3444 HIS C C C 0.318
3445 HIS O O O -0.422
3446
3447loop_
3448 _chem_comp_tree.comp_id
3449 _chem_comp_tree.atom_id
3450 _chem_comp_tree.atom_back
3451 _chem_comp_tree.atom_forward
3452 _chem_comp_tree.connect_type
3453 HIS N n/a CA START
3454 HIS H N . .
3455 HIS CA N C .
3456 HIS HA CA . .
3457 HIS CB CA CG .
3458 HIS HB1 CB . .
3459 HIS HB2 CB . .
3460 HIS CG CB ND1 .
3461 HIS ND1 CG CE1 .
3462 HIS HD1 ND1 . .
3463 HIS CE1 ND1 NE2 .
3464 HIS HE1 CE1 . .
3465 HIS NE2 CE1 CD2 .
3466 HIS HE2 NE2 . .
3467 HIS CD2 NE2 HD2 .
3468 HIS HD2 CD2 . .
3469 HIS C CA . END
3470 HIS O C . .
3471 HIS CD2 CG . ADD
3472
3473loop_
3474 _chem_comp_bond.comp_id
3475 _chem_comp_bond.atom_id_1
3476 _chem_comp_bond.atom_id_2
3477 _chem_comp_bond.type
3478 _chem_comp_bond.value_dist
3479 _chem_comp_bond.value_dist_esd
3480 _chem_comp_bond.value_dist_neutron
3481 HIS N H coval 0.860 0.020 1.020
3482 HIS N CA coval 1.458 0.019 1.458
3483 HIS CA HA coval 0.970 0.020 1.090
3484 HIS CA CB coval 1.530 0.020 1.530
3485 HIS CB HB1 coval 0.970 0.020 1.090
3486 HIS CB HB2 coval 0.970 0.020 1.090
3487 HIS CB CG coval 1.497 0.014 1.497
3488 HIS CG CD2 coval 1.354 0.011 1.354
3489 HIS CG ND1 coval 1.378 0.011 1.378
3490 HIS ND1 HD1 coval 0.860 0.020 1.020
3491 HIS ND1 CE1 coval 1.321 0.010 1.321
3492 HIS CE1 HE1 coval 0.930 0.020 1.080
3493 HIS CE1 NE2 coval 1.321 0.010 1.321
3494 HIS NE2 HE2 coval 0.860 0.020 1.020
3495 HIS NE2 CD2 coval 1.374 0.011 1.374
3496 HIS CD2 HD2 coval 0.930 0.020 1.080
3497 HIS CA C coval 1.525 0.021 1.525
3498 HIS C O coval 1.231 0.020 1.231
3499
3500loop_
3501 _chem_comp_angle.comp_id
3502 _chem_comp_angle.atom_id_1
3503 _chem_comp_angle.atom_id_2
3504 _chem_comp_angle.atom_id_3
3505 _chem_comp_angle.value_angle
3506 _chem_comp_angle.value_angle_esd
3507 HIS H N CA 114.000 3.000
3508 HIS HA CA CB 109.000 3.000
3509 HIS CB CA C 110.100 1.900
3510 HIS HA CA C 109.000 3.000
3511 HIS N CA HA 110.000 3.000
3512 HIS N CA CB 110.500 1.700
3513 HIS HB1 CB HB2 110.000 3.000
3514 HIS HB2 CB CG 108.000 3.000
3515 HIS HB1 CB CG 108.000 3.000
3516 HIS CA CB HB1 109.000 3.000
3517 HIS CA CB HB2 109.000 3.000
3518 HIS CA CB CG 113.800 1.000
3519 HIS CB CG CD2 131.200 1.300
3520 HIS ND1 CG CD2 106.100 1.000
3521 HIS CB CG ND1 122.700 1.500
3522 HIS HD1 ND1 CE1 125.350 3.000
3523 HIS CG ND1 HD1 125.350 3.000
3524 HIS CG ND1 CE1 109.300 1.700
3525 HIS HE1 CE1 NE2 125.800 3.000
3526 HIS ND1 CE1 HE1 125.800 3.000
3527 HIS ND1 CE1 NE2 108.400 1.000
3528 HIS HE2 NE2 CD2 125.500 3.000
3529 HIS CE1 NE2 HE2 125.500 3.000
3530 HIS CE1 NE2 CD2 109.000 1.000
3531 HIS NE2 CD2 HD2 126.400 3.000
3532 HIS CG CD2 HD2 126.400 3.000
3533 HIS CG CD2 NE2 107.200 1.000
3534 HIS N CA C 111.000 2.800
3535 HIS CA C O 120.800 1.700
3536
3537loop_
3538 _chem_comp_tor.comp_id
3539 _chem_comp_tor.id
3540 _chem_comp_tor.atom_id_1
3541 _chem_comp_tor.atom_id_2
3542 _chem_comp_tor.atom_id_3
3543 _chem_comp_tor.atom_id_4
3544 _chem_comp_tor.value_angle
3545 _chem_comp_tor.alt_value_angle
3546 _chem_comp_tor.value_angle_esd
3547 _chem_comp_tor.period
3548 HIS chi1 N CA CB CG 180.000 . 15.000 3
3549 HIS chi2 CA CB CG ND1 180.000 60,-90 30.000 2
3550 HIS CONST_01 CB CG ND1 CE1 180.000 . 0.000 0
3551 HIS CONST_02 CG ND1 CE1 NE2 0.000 . 0.000 0
3552 HIS CONST_03 ND1 CE1 NE2 CD2 0.000 . 0.000 0
3553 HIS CONST_04 CE1 NE2 CD2 CG 0.000 . 0.000 0
3554 HIS CONST_05 HD1 ND1 CG CD2 180.000 . 5.000 0
3555 HIS CONST_06 HD2 CD2 CG ND1 180.000 . 5.000 0
3556 HIS CONST_07 HE1 CE1 ND1 CG 180.000 . 5.000 0
3557 HIS CONST_08 HE2 NE2 CD2 CG 180.000 . 5.000 0
3558
3559loop_
3560 _chem_comp_chir.comp_id
3561 _chem_comp_chir.id
3562 _chem_comp_chir.atom_id_centre
3563 _chem_comp_chir.atom_id_1
3564 _chem_comp_chir.atom_id_2
3565 _chem_comp_chir.atom_id_3
3566 _chem_comp_chir.volume_sign
3567 HIS chir_01 CA N CB C negativ
3568
3569loop_
3570 _chem_comp_plane_atom.comp_id
3571 _chem_comp_plane_atom.plane_id
3572 _chem_comp_plane_atom.atom_id
3573 _chem_comp_plane_atom.dist_esd
3574 HIS plan CB 0.020
3575 HIS plan CG 0.020
3576 HIS plan ND1 0.020
3577 HIS plan CE1 0.020
3578 HIS plan CD2 0.020
3579 HIS plan NE2 0.020
3580 HIS plan HD1 0.020
3581 HIS plan HD2 0.020
3582 HIS plan HE1 0.020
3583 HIS plan HE2 0.020
3584
3585loop_
3586 _chem_comp_rotamer_info.comp_id
3587 _chem_comp_rotamer_info.phil_str
3588 HIS
3589;
3590tor_ids = chi1 chi2
3591tor_atom_ids = chi1 N CA CB CG
3592tor_atom_ids = chi2 CA CB CG ND1
3593rotamer {
3594 id = p90
3595 frequency = 0.0498
3596 angles = 62.5 86.6
3597}
3598rotamer {
3599 id = p-80
3600 frequency = 0.0740
3601 angles = 64.8 -80.8
3602}
3603rotamer {
3604 id = t-170
3605 frequency = 0.0448
3606 angles = -173.3 -167.1
3607}
3608rotamer {
3609 id = t-90
3610 frequency = 0.1186
3611 angles = -173.5 -86.8
3612}
3613rotamer {
3614 id = t70
3615 frequency = 0.1700
3616 angles = -178.4 73.9
3617}
3618rotamer {
3619 id = m90
3620 frequency = 0.1309
3621 angles = -65.7 88.5
3622}
3623rotamer {
3624 id = m170
3625 frequency = 0.0905
3626 angles = -68.0 171.0
3627}
3628rotamer {
3629 id = m-70
3630 frequency = 0.3187
3631 angles = -64.5 -75.2
3632}
3633;
3634
3635data_comp_TRP
3636loop_
3637 _chem_comp_atom.comp_id
3638 _chem_comp_atom.atom_id
3639 _chem_comp_atom.type_symbol
3640 _chem_comp_atom.type_energy
3641 _chem_comp_atom.partial_charge
3642 TRP N N NH1 -0.204
3643 TRP H H HNH1 0.204
3644 TRP CA C CH1 0.058
3645 TRP HA H HCH1 0.046
3646 TRP CB C CH2 -0.068
3647 TRP HB1 H HCH2 0.034
3648 TRP HB2 H HCH2 0.034
3649 TRP CG C CR5 -0.214
3650 TRP CD1 C CR15 0.059
3651 TRP HD1 H HCR5 0.056
3652 TRP NE1 N NR15 -0.080
3653 TRP HE1 H HNR5 0.179
3654 TRP CE2 C CR56 0.109
3655 TRP CD2 C CR56 -0.038
3656 TRP CE3 C CR16 -0.081
3657 TRP HE3 H HCR6 0.058
3658 TRP CZ3 C CR16 -0.094
3659 TRP HZ3 H HCR6 0.052
3660 TRP CH2 C CR16 -0.053
3661 TRP HH2 H HCR6 0.053
3662 TRP CZ2 C CR16 -0.053
3663 TRP HZ2 H HCR6 0.053
3664 TRP C C C 0.318
3665 TRP O O O -0.422
3666
3667loop_
3668 _chem_comp_bond.comp_id
3669 _chem_comp_bond.atom_id_1
3670 _chem_comp_bond.atom_id_2
3671 _chem_comp_bond.type
3672 _chem_comp_bond.value_dist
3673 _chem_comp_bond.value_dist_esd
3674 _chem_comp_bond.value_dist_neutron
3675 TRP N H single 0.860 0.020 1.020
3676 TRP N CA single 1.458 0.019 1.458
3677 TRP CA HA single 0.970 0.020 1.090
3678 TRP CA CB single 1.530 0.020 1.530
3679 TRP CB HB1 single 0.970 0.020 1.090
3680 TRP CB HB2 single 0.970 0.020 1.090
3681 TRP CB CG single 1.498 0.031 1.498
3682 TRP CG CD2 aromatic 1.433 0.018 1.433
3683 TRP CG CD1 aromatic 1.365 0.025 1.365
3684 TRP CD1 HD1 single 0.930 0.020 1.080
3685 TRP CD1 NE1 aromatic 1.374 0.021 1.374
3686 TRP NE1 HE1 single 0.860 0.020 1.020
3687 TRP NE1 CE2 aromatic 1.370 0.011 1.370
3688 TRP CE2 CZ2 aromatic 1.394 0.021 1.394
3689 TRP CE2 CD2 aromatic 1.409 0.017 1.409
3690 TRP CD2 CE3 aromatic 1.398 0.016 1.398
3691 TRP CE3 HE3 single 0.930 0.020 1.080
3692 TRP CE3 CZ3 aromatic 1.382 0.030 1.382
3693 TRP CZ3 HZ3 single 0.930 0.020 1.080
3694 TRP CZ3 CH2 aromatic 1.400 0.025 1.400
3695 TRP CH2 HH2 single 0.930 0.020 1.080
3696 TRP CH2 CZ2 aromatic 1.368 0.019 1.368
3697 TRP CZ2 HZ2 single 0.930 0.020 1.080
3698 TRP CA C single 1.525 0.021 1.525
3699 TRP C O double 1.231 0.020 1.231
3700
3701loop_
3702 _chem_comp_angle.comp_id
3703 _chem_comp_angle.atom_id_1
3704 _chem_comp_angle.atom_id_2
3705 _chem_comp_angle.atom_id_3
3706 _chem_comp_angle.value_angle
3707 _chem_comp_angle.value_angle_esd
3708 TRP H N CA 114.000 3.000
3709 TRP HA CA CB 109.000 3.000
3710 TRP CB CA C 110.100 1.900
3711 TRP HA CA C 109.000 3.000
3712 TRP N CA HA 110.000 3.000
3713 TRP N CA CB 110.500 1.700
3714 TRP HB1 CB HB2 110.000 3.000
3715 TRP HB2 CB CG 108.000 3.000
3716 TRP HB1 CB CG 108.000 3.000
3717 TRP CA CB HB1 109.000 3.000
3718 TRP CA CB HB2 109.000 3.000
3719 TRP CA CB CG 113.600 1.900
3720 TRP CB CG CD2 126.800 1.400
3721 TRP CD1 CG CD2 106.300 1.600
3722 TRP CB CG CD1 126.900 1.500
3723 TRP HD1 CD1 NE1 124.900 3.000
3724 TRP CG CD1 HD1 124.900 3.000
3725 TRP CG CD1 NE1 110.200 1.300
3726 TRP HE1 NE1 CE2 125.550 3.000
3727 TRP CD1 NE1 HE1 125.550 3.000
3728 TRP CD1 NE1 CE2 108.900 1.800
3729 TRP NE1 CE2 CZ2 130.100 1.500
3730 TRP CD2 CE2 CZ2 122.400 1.000
3731 TRP NE1 CE2 CD2 107.400 1.300
3732 TRP CE2 CD2 CE3 118.800 1.000
3733 TRP CE2 CD2 CG 107.200 1.200
3734 TRP CG CD2 CE3 133.900 1.000
3735 TRP HE3 CE3 CZ3 120.700 3.000
3736 TRP CD2 CE3 HE3 120.700 3.000
3737 TRP CD2 CE3 CZ3 118.600 1.300
3738 TRP HZ3 CZ3 CH2 119.450 3.000
3739 TRP CE3 CZ3 HZ3 119.450 3.000
3740 TRP CE3 CZ3 CH2 121.100 1.300
3741 TRP HH2 CH2 CZ2 119.250 3.000
3742 TRP CZ3 CH2 HH2 119.250 3.000
3743 TRP CZ3 CH2 CZ2 121.500 1.300
3744 TRP CH2 CZ2 HZ2 121.250 3.000
3745 TRP CE2 CZ2 HZ2 121.250 3.000
3746 TRP CH2 CZ2 CE2 117.500 1.300
3747 TRP N CA C 111.000 2.800
3748 TRP CA C O 120.800 1.700
3749
3750loop_
3751 _chem_comp_tor.comp_id
3752 _chem_comp_tor.id
3753 _chem_comp_tor.atom_id_1
3754 _chem_comp_tor.atom_id_2
3755 _chem_comp_tor.atom_id_3
3756 _chem_comp_tor.atom_id_4
3757 _chem_comp_tor.value_angle
3758 _chem_comp_tor.alt_value_angle
3759 _chem_comp_tor.value_angle_esd
3760 _chem_comp_tor.period
3761 TRP chi1 N CA CB CG 180.000 . 15.000 3
3762 TRP chi2 CA CB CG CD1 90.000 0 20.000 2
3763 TRP CONST_01 CB CG CD1 NE1 180.000 . 0.000 0
3764 TRP CONST_02 CG CD1 NE1 CE2 0.000 . 0.000 0
3765 TRP CONST_03 CD1 NE1 CE2 CD2 0.000 . 0.000 0
3766 TRP CONST_04 NE1 CE2 CD2 CE3 180.000 . 0.000 0
3767 TRP CONST_05 CE2 CD2 CE3 CZ3 0.000 . 0.000 0
3768 TRP CONST_06 CD2 CE3 CZ3 CH2 0.000 . 0.000 0
3769 TRP CONST_07 CE3 CZ3 CH2 CZ2 0.000 . 0.000 0
3770 TRP CONST_08 CZ3 CH2 CZ2 CE2 0.000 . 0.000 0
3771 TRP CONST_09 CE2 CD2 CG CB 180.000 . 0.000 0
3772 TRP CONST_10 CE3 CD2 CG CB 0.000 . 0.000 0
3773 TRP CONST_11 HD1 CD1 CG CB 0.000 . 5.000 0
3774 TRP CONST_12 CZ2 CE2 CD2 CG 180.000 . 0.000 0
3775 TRP CONST_13 HE3 CE3 CD2 CG 0.000 . 5.000 0
3776 TRP CONST_14 HE1 NE1 CD1 CG 180.000 . 5.000 0
3777 TRP CONST_15 HZ2 CZ2 CE2 CD2 180.000 . 5.000 0
3778 TRP CONST_16 HZ3 CZ3 CE3 CD2 180.000 . 5.000 0
3779 TRP CONST_17 HH2 CH2 CZ3 CE3 180.000 . 5.000 0
3780
3781loop_
3782 _chem_comp_chir.comp_id
3783 _chem_comp_chir.id
3784 _chem_comp_chir.atom_id_centre
3785 _chem_comp_chir.atom_id_1
3786 _chem_comp_chir.atom_id_2
3787 _chem_comp_chir.atom_id_3
3788 _chem_comp_chir.volume_sign
3789 TRP chir_01 CA N CB C negativ
3790
3791loop_
3792 _chem_comp_plane_atom.comp_id
3793 _chem_comp_plane_atom.plane_id
3794 _chem_comp_plane_atom.atom_id
3795 _chem_comp_plane_atom.dist_esd
3796 TRP plan CB 0.020
3797 TRP plan CG 0.020
3798 TRP plan CD1 0.020
3799 TRP plan NE1 0.020
3800 TRP plan CD2 0.020
3801 TRP plan CE2 0.020
3802 TRP plan CZ2 0.020
3803 TRP plan CH2 0.020
3804 TRP plan CE3 0.020
3805 TRP plan CZ3 0.020
3806 TRP plan HD1 0.020
3807 TRP plan HE1 0.020
3808 TRP plan HH2 0.020
3809 TRP plan HE3 0.020
3810 TRP plan HZ3 0.020
3811 TRP plan HZ2 0.020
3812
3813loop_
3814 _chem_comp_rotamer_info.comp_id
3815 _chem_comp_rotamer_info.phil_str
3816 TRP
3817;
3818tor_ids = chi1 chi2
3819tor_atom_ids = chi1 N CA CB CG
3820tor_atom_ids = chi2 CA CB CG CD1
3821rotamer {
3822 id = p90
3823 frequency = 0.0519
3824 angles = 60.3 87.8
3825}
3826rotamer {
3827 id = p-90
3828 frequency = 0.1038
3829 angles = 61.8 -89.4
3830}
3831rotamer {
3832 id = t60
3833 frequency = 0.1807
3834 angles = -178.7 64.8
3835}
3836rotamer {
3837 id = t-100
3838 frequency = 0.1547
3839 angles = -177.1 -102.6
3840}
3841rotamer {
3842 id = m-90
3843 frequency = 0.0509
3844 angles = -67.8 -89.3
3845}
3846rotamer {
3847 id = m100
3848 frequency = 0.3380
3849 angles = -67.4 97.3
3850}
3851rotamer {
3852 id = m-10
3853 frequency = 0.1172
3854 angles = -68.2 -7.5
3855}
3856;
3857
3858data_comp_ARG
3859loop_
3860 _chem_comp_atom.comp_id
3861 _chem_comp_atom.atom_id
3862 _chem_comp_atom.type_symbol
3863 _chem_comp_atom.type_energy
3864 _chem_comp_atom.partial_charge
3865 ARG N N NH1 -0.204
3866 ARG H H HNH1 0.204
3867 ARG CA C CH1 0.058
3868 ARG HA H HCH1 0.046
3869 ARG CB C CH2 -0.076
3870 ARG HB1 H HCH2 0.038
3871 ARG HB2 H HCH2 0.038
3872 ARG CG C CH2 -0.076
3873 ARG HG1 H HCH2 0.038
3874 ARG HG2 H HCH2 0.038
3875 ARG CD C CH2 -0.020
3876 ARG HD1 H HCH2 0.066
3877 ARG HD2 H HCH2 0.066
3878 ARG NE N NC1 -0.098
3879 ARG HE H HNC1 0.058
3880 ARG CZ C C 0.694
3881 ARG NH1 N NC2 -0.278
3882 ARG HH11 H HNC2 0.334
3883 ARG HH12 H HNC2 0.334
3884 ARG NH2 N NC2 -0.278
3885 ARG HH21 H HNC2 0.334
3886 ARG HH22 H HNC2 0.334
3887 ARG C C C 0.318
3888 ARG O O O -0.422
3889
3890loop_
3891 _chem_comp_tree.comp_id
3892 _chem_comp_tree.atom_id
3893 _chem_comp_tree.atom_back
3894 _chem_comp_tree.atom_forward
3895 _chem_comp_tree.connect_type
3896 ARG N n/a CA START
3897 ARG H N . .
3898 ARG CA N C .
3899 ARG HA CA . .
3900 ARG CB CA CG .
3901 ARG HB1 CB . .
3902 ARG HB2 CB . .
3903 ARG CG CB CD .
3904 ARG HG1 CG . .
3905 ARG HG2 CG . .
3906 ARG CD CG NE .
3907 ARG HD1 CD . .
3908 ARG HD2 CD . .
3909 ARG NE CD CZ .
3910 ARG HE NE . .
3911 ARG CZ NE NH2 .
3912 ARG NH1 CZ HH12 .
3913 ARG HH11 NH1 . .
3914 ARG HH12 NH1 . .
3915 ARG NH2 CZ HH22 .
3916 ARG HH21 NH2 . .
3917 ARG HH22 NH2 . .
3918 ARG C CA . END
3919 ARG O C . .
3920
3921loop_
3922 _chem_comp_bond.comp_id
3923 _chem_comp_bond.atom_id_1
3924 _chem_comp_bond.atom_id_2
3925 _chem_comp_bond.type
3926 _chem_comp_bond.value_dist
3927 _chem_comp_bond.value_dist_esd
3928 _chem_comp_bond.value_dist_neutron
3929 ARG N H coval 0.860 0.020 1.020
3930 ARG N CA coval 1.458 0.019 1.458
3931 ARG CA HA coval 0.970 0.020 1.090
3932 ARG CA CB coval 1.530 0.020 1.530
3933 ARG CB HB1 coval 0.970 0.020 1.090
3934 ARG CB HB2 coval 0.970 0.020 1.090
3935 ARG CB CG coval 1.520 0.030 1.520
3936 ARG CG HG1 coval 0.970 0.020 1.090
3937 ARG CG HG2 coval 0.970 0.020 1.090
3938 ARG CG CD coval 1.520 0.030 1.520
3939 ARG CD HD1 coval 0.970 0.020 1.090
3940 ARG CD HD2 coval 0.970 0.020 1.090
3941 ARG CD NE coval 1.460 0.018 1.460
3942 ARG NE HE coval 0.860 0.020 1.020
3943 ARG NE CZ coval 1.329 0.014 1.329
3944 ARG CZ NH1 coval 1.326 0.018 1.326
3945 ARG NH1 HH11 coval 0.860 0.020 1.020
3946 ARG NH1 HH12 coval 0.860 0.020 1.020
3947 ARG CZ NH2 coval 1.326 0.018 1.326
3948 ARG NH2 HH21 coval 0.860 0.020 1.020
3949 ARG NH2 HH22 coval 0.860 0.020 1.020
3950 ARG CA C coval 1.525 0.021 1.525
3951 ARG C O coval 1.231 0.020 1.231
3952
3953loop_
3954 _chem_comp_angle.comp_id
3955 _chem_comp_angle.atom_id_1
3956 _chem_comp_angle.atom_id_2
3957 _chem_comp_angle.atom_id_3
3958 _chem_comp_angle.value_angle
3959 _chem_comp_angle.value_angle_esd
3960 ARG H N CA 114.000 3.000
3961 ARG HA CA CB 109.000 3.000
3962 ARG CB CA C 110.100 1.900
3963 ARG HA CA C 109.000 3.000
3964 ARG N CA HA 110.000 3.000
3965 ARG N CA CB 110.500 1.700
3966 ARG HB1 CB HB2 110.000 3.000
3967 ARG HB2 CB CG 108.000 3.000
3968 ARG HB1 CB CG 108.000 3.000
3969 ARG CA CB HB1 109.000 3.000
3970 ARG CA CB HB2 109.000 3.000
3971 ARG CA CB CG 114.100 2.000
3972 ARG HG1 CG HG2 110.000 3.000
3973 ARG HG2 CG CD 108.000 3.000
3974 ARG HG1 CG CD 108.000 3.000
3975 ARG CB CG HG1 109.000 3.000
3976 ARG CB CG HG2 109.000 3.000
3977 ARG CB CG CD 111.300 2.300
3978 ARG HD1 CD HD2 110.000 3.000
3979 ARG HD2 CD NE 108.000 3.000
3980 ARG HD1 CD NE 108.000 3.000
3981 ARG CG CD HD1 109.000 3.000
3982 ARG CG CD HD2 109.000 3.000
3983 ARG CG CD NE 112.000 2.200
3984 ARG HE NE CZ 117.900 3.000
3985 ARG CD NE HE 117.900 3.000
3986 ARG CD NE CZ 124.200 1.500
3987 ARG NH1 CZ NH2 119.700 1.800
3988 ARG NE CZ NH1 120.000 1.900
3989 ARG HH11 NH1 HH12 120.000 3.000
3990 ARG CZ NH1 HH11 120.000 3.000
3991 ARG CZ NH1 HH12 120.000 3.000
3992 ARG NE CZ NH2 120.000 1.900
3993 ARG HH21 NH2 HH22 120.000 3.000
3994 ARG CZ NH2 HH21 120.000 3.000
3995 ARG CZ NH2 HH22 120.000 3.000
3996 ARG N CA C 111.000 2.800
3997 ARG CA C O 120.800 1.700
3998
3999loop_
4000 _chem_comp_tor.comp_id
4001 _chem_comp_tor.id
4002 _chem_comp_tor.atom_id_1
4003 _chem_comp_tor.atom_id_2
4004 _chem_comp_tor.atom_id_3
4005 _chem_comp_tor.atom_id_4
4006 _chem_comp_tor.value_angle
4007 _chem_comp_tor.alt_value_angle
4008 _chem_comp_tor.value_angle_esd
4009 _chem_comp_tor.period
4010 ARG chi1 N CA CB CG 60.000 . 15.000 3
4011 ARG chi2 CA CB CG CD 60.000 . 15.000 3
4012 ARG chi3 CB CG CD NE 180.000 . 15.000 3
4013 ARG chi4 CG CD NE CZ 90.000 180.0 15.000 2
4014 ARG chi5 CD NE CZ NH1 0.000 . 10.000 1
4015 ARG hh1 NE CZ NH1 HH12 180.000 . 20.000 2
4016 ARG hh2 NE CZ NH2 HH22 180.000 . 20.000 2
4017
4018loop_
4019 _chem_comp_chir.comp_id
4020 _chem_comp_chir.id
4021 _chem_comp_chir.atom_id_centre
4022 _chem_comp_chir.atom_id_1
4023 _chem_comp_chir.atom_id_2
4024 _chem_comp_chir.atom_id_3
4025 _chem_comp_chir.volume_sign
4026 ARG chir_01 CA N CB C negativ
4027
4028loop_
4029 _chem_comp_plane_atom.comp_id
4030 _chem_comp_plane_atom.plane_id
4031 _chem_comp_plane_atom.atom_id
4032 _chem_comp_plane_atom.dist_esd
4033 ARG plan CD 0.020
4034 ARG plan NE 0.020
4035 ARG plan CZ 0.020
4036 ARG plan NH1 0.020
4037 ARG plan NH2 0.020
4038 ARG plan HH11 0.020
4039 ARG plan HH12 0.020
4040 ARG plan HH21 0.020
4041 ARG plan HH22 0.020
4042
4043loop_
4044 _chem_comp_rotamer_info.comp_id
4045 _chem_comp_rotamer_info.phil_str
4046 ARG
4047;
4048tor_ids = chi1 chi2 chi3 chi4 hh1 hh2
4049tor_atom_ids = chi1 N CA CB CG
4050tor_atom_ids = chi2 CA CB CG CD
4051tor_atom_ids = chi3 CB CG CD NE
4052tor_atom_ids = chi4 CG CD NE CZ
4053rotamer {
4054 id = pmt170
4055 frequency_annotation = "<1%"
4056 frequency = 0.0009
4057 angles = 74.0 -79.0 -169.4 -169.4 180 180
4058}
4059rotamer {
4060 id = pmm-80
4061 frequency_annotation = "<1%"
4062 frequency = 0.0004
4063 angles = 73.6 -76.0 -56.8 -81.3 180 180
4064}
4065rotamer {
4066 id = pmt-80
4067 frequency_annotation = "<1%"
4068 frequency = 0.0006
4069 angles = 81.2 -68.1 -176.9 -84.1 180 180
4070}
4071rotamer {
4072 id = ptm160
4073 frequency = 0.0109
4074 angles = 63.5 -179.1 -67.1 165.3 180 180
4075}
4076rotamer {
4077 id = ptp-170
4078 frequency_annotation = "<1%"
4079 frequency = 0.0083
4080 angles = 67.4 -175.6 68.2 -172.3 180 180
4081}
4082rotamer {
4083 id = ptt90
4084 frequency = 0.0176
4085 angles = 64.9 178.8 176.6 87.6 180 180
4086}
4087rotamer {
4088 id = ppp80
4089 frequency_annotation = "<1%"
4090 frequency = 0.0002
4091 angles = 62.2 86.6 57.2 79.7 180 180
4092}
4093rotamer {
4094 id = pmm150
4095 frequency_annotation = "<1%"
4096 frequency = 0.0003
4097 angles = 75.6 -75.4 -65.0 152.0 180 180
4098}
4099rotamer {
4100 id = ptm-80
4101 frequency_annotation = "<1%"
4102 frequency = 0.0047
4103 angles = 65.4 -178.5 -66.0 -84.5 180 180
4104}
4105rotamer {
4106 id = ptp90
4107 frequency_annotation = "<1%"
4108 frequency = 0.0048
4109 angles = 65.2 178.8 64.0 87.9 180 180
4110}
4111rotamer {
4112 id = ptt-90
4113 frequency = 0.0155
4114 angles = 66.3 -175.1 -176.5 -87.1 180 180
4115}
4116rotamer {
4117 id = ptp-110
4118 frequency_annotation = "<1%"
4119 frequency = 0.0017
4120 angles = 67.6 -179.7 64.8 -108.3 180 180
4121}
4122rotamer {
4123 id = pmt100
4124 frequency_annotation = "<1%"
4125 frequency = 0.0001
4126 angles = 70.2 -90.5 -174.2 97.8 180 180
4127}
4128rotamer {
4129 id = ppt170
4130 frequency_annotation = "<1%"
4131 frequency = 0.0013
4132 angles = 59.1 87.6 173.5 173.4 180 180
4133}
4134rotamer {
4135 id = ptt180
4136 frequency = 0.0175
4137 angles = 65.3 -177.5 -179.8 179.2 180 180
4138}
4139rotamer {
4140 id = ppp-140
4141 frequency_annotation = "<1%"
4142 frequency = 0.0001
4143 angles = 58.4 91.8 62.3 -143.5 180 180
4144}
4145rotamer {
4146 id = ppt-90
4147 frequency_annotation = "<1%"
4148 frequency = 0.0003
4149 angles = 61.8 90.2 177.7 -92.2 180 180
4150}
4151rotamer {
4152 id = ppt90
4153 frequency_annotation = "<1%"
4154 frequency = 0.0004
4155 angles = 63.5 99.3 -179.9 87.3 180 180
4156}
4157rotamer {
4158 id = ttp-170
4159 frequency = 0.0326
4160 angles = -175.4 179.4 66.9 -171.0 180 180
4161}
4162rotamer {
4163 id = ttp-110
4164 frequency = 0.0136
4165 angles = -174.7 177.2 64.6 -113.5 180 180
4166}
4167rotamer {
4168 id = ttt-90
4169 frequency = 0.0296
4170 angles = -176.8 177.8 -178.3 -89.6 180 180
4171}
4172rotamer {
4173 id = tpm-80
4174 frequency_annotation = "<1%"
4175 frequency = 0.0004
4176 angles = -177.3 78.5 -80.4 -79.8 180 180
4177}
4178rotamer {
4179 id = tpp80
4180 frequency_annotation = "<1%"
4181 frequency = 0.0079
4182 angles = -177.8 65.2 59.8 84.2 180 180
4183}
4184rotamer {
4185 id = ttt90
4186 frequency = 0.0225
4187 angles = -176.2 176.1 176.5 86.7 180 180
4188}
4189rotamer {
4190 id = ttt180
4191 frequency = 0.0506
4192 angles = -176.2 176.5 178.5 179.2 180 180
4193}
4194rotamer {
4195 id = tpt-90
4196 frequency_annotation = "<1%"
4197 frequency = 0.0077
4198 angles = 179.3 67.1 -179.7 -89.4 180 180
4199}
4200rotamer {
4201 id = tmm-80
4202 frequency_annotation = "<1%"
4203 frequency = 0.0016
4204 angles = -174.3 -86.4 -56.4 -82.1 180 180
4205}
4206rotamer {
4207 id = tmt170
4208 frequency_annotation = "<1%"
4209 frequency = 0.0023
4210 angles = -173.9 -91.3 -173.5 -171.0 180 180
4211}
4212rotamer {
4213 id = tpt170
4214 frequency = 0.0180
4215 angles = -178.8 66.3 178.0 171.4 180 180
4216}
4217rotamer {
4218 id = tpm170
4219 frequency_annotation = "<1%"
4220 frequency = 0.0024
4221 angles = 178.3 70.4 -85.3 171.7 180 180
4222}
4223rotamer {
4224 id = tpt90
4225 frequency = 0.0142
4226 angles = 178.9 65.7 178.6 86.3 180 180
4227}
4228rotamer {
4229 id = ttp80
4230 frequency = 0.0411
4231 angles = -177.4 179.6 63.0 82.9 180 180
4232}
4233rotamer {
4234 id = ttm-80
4235 frequency = 0.0323
4236 angles = -174.1 179.3 -64.7 -84.5 180 180
4237}
4238rotamer {
4239 id = ttm170
4240 frequency = 0.0284
4241 angles = -177.3 176.9 -67.8 171.2 180 180
4242}
4243rotamer {
4244 id = tmt90
4245 frequency_annotation = "<1%"
4246 frequency = 0.0005
4247 angles = -178.4 -93.6 -177.9 87.0 180 180
4248}
4249rotamer {
4250 id = ttm110
4251 frequency = 0.0156
4252 angles = -175.3 178.6 -64.3 112.8 180 180
4253}
4254rotamer {
4255 id = tmt-80
4256 frequency_annotation = "<1%"
4257 frequency = 0.0013
4258 angles = -174.4 -92.9 -177.8 -85.0 180 180
4259}
4260rotamer {
4261 id = tmm160
4262 frequency_annotation = "<1%"
4263 frequency = 0.0020
4264 angles = -172.2 -90.1 -61.3 163.8 180 180
4265}
4266rotamer {
4267 id = tpp-160
4268 frequency = 0.0106
4269 angles = 178.9 65.6 65.3 -167.7 180 180
4270}
4271rotamer {
4272 id = mtp180
4273 frequency = 0.0539
4274 angles = -66.4 179.0 66.4 -171.6 180 180
4275}
4276rotamer {
4277 id = mpt180
4278 frequency_annotation = "<1%"
4279 frequency = 0.0053
4280 angles = -84.6 69.3 173.6 174.4 180 180
4281}
4282rotamer {
4283 id = mtt90
4284 frequency = 0.0530
4285 angles = -67.7 179.9 178.9 90.6 180 180
4286}
4287rotamer {
4288 id = mpp-170
4289 frequency_annotation = "<1%"
4290 frequency = 0.0013
4291 angles = -78.9 81.7 65.1 -166.9 180 180
4292}
4293rotamer {
4294 id = mtm110
4295 frequency = 0.0169
4296 angles = -68.1 -177.0 -68.9 112.9 180 180
4297}
4298rotamer {
4299 id = mpt90
4300 frequency_annotation = "<1%"
4301 frequency = 0.0011
4302 angles = -76.1 84.7 170.2 93.4 180 180
4303}
4304rotamer {
4305 id = mtp85
4306 frequency = 0.0401
4307 angles = -66.3 177.8 64.6 87.7 180 180
4308}
4309rotamer {
4310 id = mmm160
4311 frequency = 0.0207
4312 angles = -61.8 -66.2 -64.2 163.2 180 180
4313}
4314rotamer {
4315 id = mmm-85
4316 frequency = 0.0219
4317 angles = -63.5 -67.6 -60.7 -86.2 180 180
4318}
4319rotamer {
4320 id = mmt90
4321 frequency = 0.0123
4322 angles = -60.7 -68.4 179.4 90.0 180 180
4323}
4324rotamer {
4325 id = mmp80
4326 frequency_annotation = "<1%"
4327 frequency = 0.0036
4328 angles = -62.5 -75.1 74.4 77.8 180 180
4329}
4330rotamer {
4331 id = mtm180
4332 frequency = 0.0518
4333 angles = -66.4 179.0 -67.4 172.9 180 180
4334}
4335rotamer {
4336 id = mmt-90
4337 frequency = 0.0307
4338 angles = -63.8 -69.0 -175.2 -91.0 180 180
4339}
4340rotamer {
4341 id = mtp-110
4342 frequency = 0.0104
4343 angles = -65.1 179.1 66.4 -109.6 180 180
4344}
4345rotamer {
4346 id = mpt-90
4347 frequency_annotation = "<1%"
4348 frequency = 0.0019
4349 angles = -78.8 74.7 177.7 -87.8 180 180
4350}
4351rotamer {
4352 id = mpp80
4353 frequency_annotation = "<1%"
4354 frequency = 0.0011
4355 angles = -76.7 81.9 58.0 84.6 180 180
4356}
4357rotamer {
4358 id = mmp-170
4359 frequency_annotation = "<1%"
4360 frequency = 0.0026
4361 angles = -64.1 -65.5 85.9 -167.0 180 180
4362}
4363rotamer {
4364 id = mmt180
4365 frequency = 0.0260
4366 angles = -61.9 -68.4 -177.0 -176.3 180 180
4367}
4368rotamer {
4369 id = mtt-85
4370 frequency = 0.0612
4371 angles = -67.0 -178.6 -176.2 -88.8 180 180
4372}
4373rotamer {
4374 id = mtm-85
4375 frequency = 0.0612
4376 angles = -68.3 -171.7 -63.9 -88.1 180 180
4377}
4378rotamer {
4379 id = mtt180
4380 frequency = 0.0994
4381 angles = -67.4 179.9 -179.1 177.1 180 180
4382}
4383;
4384
4385data_comp_GLY
4386loop_
4387 _chem_comp_atom.comp_id
4388 _chem_comp_atom.atom_id
4389 _chem_comp_atom.type_symbol
4390 _chem_comp_atom.type_energy
4391 _chem_comp_atom.partial_charge
4392 GLY N N NH1 -0.204
4393 GLY H H HNH1 0.204
4394 GLY CA C CH2 0.002
4395 GLY HA1 H HCH2 0.051
4396 GLY HA2 H HCH2 0.051
4397 GLY C C C 0.318
4398 GLY O O O -0.422
4399
4400loop_
4401 _chem_comp_tree.comp_id
4402 _chem_comp_tree.atom_id
4403 _chem_comp_tree.atom_back
4404 _chem_comp_tree.atom_forward
4405 _chem_comp_tree.connect_type
4406 GLY N n/a CA START
4407 GLY H N . .
4408 GLY CA N C .
4409 GLY HA1 CA . .
4410 GLY HA2 CA . .
4411 GLY C CA . END
4412 GLY O C . .
4413
4414loop_
4415 _chem_comp_bond.comp_id
4416 _chem_comp_bond.atom_id_1
4417 _chem_comp_bond.atom_id_2
4418 _chem_comp_bond.type
4419 _chem_comp_bond.value_dist
4420 _chem_comp_bond.value_dist_esd
4421 _chem_comp_bond.value_dist_neutron
4422 GLY N H coval 0.860 0.020 1.020
4423 GLY N CA coval 1.451 0.016 1.451
4424 GLY CA HA1 coval 0.970 0.020 1.090
4425 GLY CA HA2 coval 0.970 0.020 1.090
4426 GLY CA C coval 1.516 0.018 1.516
4427 GLY C O coval 1.231 0.020 1.231
4428
4429loop_
4430 _chem_comp_angle.comp_id
4431 _chem_comp_angle.atom_id_1
4432 _chem_comp_angle.atom_id_2
4433 _chem_comp_angle.atom_id_3
4434 _chem_comp_angle.value_angle
4435 _chem_comp_angle.value_angle_esd
4436 GLY H N CA 114.000 3.000
4437 GLY HA1 CA HA2 109.000 3.000
4438 GLY HA2 CA C 109.000 3.000
4439 GLY HA1 CA C 109.000 3.000
4440 GLY N CA HA1 110.000 3.000
4441 GLY N CA HA2 110.000 3.000
4442 GLY N CA C 113.300 2.900
4443 GLY CA C O 120.800 2.100
4444
4445data_comp_THR
4446loop_
4447 _chem_comp_atom.comp_id
4448 _chem_comp_atom.atom_id
4449 _chem_comp_atom.type_symbol
4450 _chem_comp_atom.type_energy
4451 _chem_comp_atom.partial_charge
4452 THR N N NH1 -0.204
4453 THR H H HNH1 0.204
4454 THR CA C CH1 0.058
4455 THR HA H HCH1 0.046
4456 THR CB C CH1 0.089
4457 THR HB H HCH1 0.050
4458 THR OG1 O OH1 -0.441
4459 THR HG1 H HOH1 0.302
4460 THR CG2 C CH3 -0.120
4461 THR HG21 H HCH3 0.040
4462 THR HG22 H HCH3 0.040
4463 THR HG23 H HCH3 0.040
4464 THR C C C 0.318
4465 THR O O O -0.422
4466
4467loop_
4468 _chem_comp_tree.comp_id
4469 _chem_comp_tree.atom_id
4470 _chem_comp_tree.atom_back
4471 _chem_comp_tree.atom_forward
4472 _chem_comp_tree.connect_type
4473 THR N n/a CA START
4474 THR H N . .
4475 THR CA N C .
4476 THR HA CA . .
4477 THR CB CA CG2 .
4478 THR HB CB . .
4479 THR OG1 CB HG1 .
4480 THR HG1 OG1 . .
4481 THR CG2 CB HG23 .
4482 THR HG21 CG2 . .
4483 THR HG22 CG2 . .
4484 THR HG23 CG2 . .
4485 THR C CA . END
4486 THR O C . .
4487
4488loop_
4489 _chem_comp_bond.comp_id
4490 _chem_comp_bond.atom_id_1
4491 _chem_comp_bond.atom_id_2
4492 _chem_comp_bond.type
4493 _chem_comp_bond.value_dist
4494 _chem_comp_bond.value_dist_esd
4495 _chem_comp_bond.value_dist_neutron
4496 THR N H coval 0.860 0.020 1.020
4497 THR N CA coval 1.458 0.019 1.458
4498 THR CA HA coval 0.970 0.020 1.090
4499 THR CA CB coval 1.540 0.027 1.540
4500 THR CB HB coval 0.970 0.020 1.090
4501 THR CB OG1 coval 1.433 0.016 1.433
4502 THR OG1 HG1 coval 0.840 0.020 0.980
4503 THR CB CG2 coval 1.521 0.033 1.521
4504 THR CG2 HG21 coval 0.970 0.020 1.090
4505 THR CG2 HG22 coval 0.970 0.020 1.090
4506 THR CG2 HG23 coval 0.970 0.020 1.090
4507 THR CA C coval 1.525 0.021 1.525
4508 THR C O coval 1.231 0.020 1.231
4509
4510loop_
4511 _chem_comp_angle.comp_id
4512 _chem_comp_angle.atom_id_1
4513 _chem_comp_angle.atom_id_2
4514 _chem_comp_angle.atom_id_3
4515 _chem_comp_angle.value_angle
4516 _chem_comp_angle.value_angle_esd
4517 THR H N CA 114.000 3.000
4518 THR HA CA CB 109.000 3.000
4519 THR CB CA C 109.100 2.200
4520 THR HA CA C 109.000 3.000
4521 THR N CA HA 110.000 3.000
4522 THR N CA CB 111.500 1.700
4523 THR HB CB OG1 109.000 3.000
4524 THR OG1 CB CG2 109.300 2.000
4525 THR HB CB CG2 108.000 3.000
4526 THR CA CB HB 109.000 3.000
4527 THR CA CB OG1 109.600 1.500
4528 THR CB OG1 HG1 110.000 3.000
4529 THR CA CB CG2 110.500 1.700
4530 THR HG21 CG2 HG22 109.000 3.000
4531 THR HG22 CG2 HG23 109.000 3.000
4532 THR HG21 CG2 HG23 109.000 3.000
4533 THR CB CG2 HG21 110.000 3.000
4534 THR CB CG2 HG22 110.000 3.000
4535 THR CB CG2 HG23 110.000 3.000
4536 THR N CA C 111.000 2.800
4537 THR CA C O 120.800 1.700
4538
4539loop_
4540 _chem_comp_tor.comp_id
4541 _chem_comp_tor.id
4542 _chem_comp_tor.atom_id_1
4543 _chem_comp_tor.atom_id_2
4544 _chem_comp_tor.atom_id_3
4545 _chem_comp_tor.atom_id_4
4546 _chem_comp_tor.value_angle
4547 _chem_comp_tor.value_angle_esd
4548 _chem_comp_tor.period
4549 THR chi1 N CA CB OG1 180.000 15.000 3
4550 THR hh1 CA CB OG1 HG1 180.000 30.000 3
4551 THR hh2 CA CB CG2 HG23 60.000 30.000 3
4552
4553loop_
4554 _chem_comp_chir.comp_id
4555 _chem_comp_chir.id
4556 _chem_comp_chir.atom_id_centre
4557 _chem_comp_chir.atom_id_1
4558 _chem_comp_chir.atom_id_2
4559 _chem_comp_chir.atom_id_3
4560 _chem_comp_chir.volume_sign
4561 THR chir_01 CA N CB C negativ
4562 THR chir_02 CB CA OG1 CG2 positiv
4563
4564loop_
4565 _chem_comp_rotamer_info.comp_id
4566 _chem_comp_rotamer_info.phil_str
4567 THR
4568;
4569tor_ids = chi1 hh1 hh2
4570tor_atom_ids = chi1 N CA CB OG1
4571rotamer {
4572 id = p
4573 frequency = 0.4812
4574 angles = 61.4 180 60
4575}
4576rotamer {
4577 id = t
4578 frequency = 0.0696
4579 angles = -172.7 180 60
4580}
4581rotamer {
4582 id = m
4583 frequency = 0.4461
4584 angles = -60.1 180 60
4585}
4586;
4587
4588data_comp_VAL
4589loop_
4590 _chem_comp_atom.comp_id
4591 _chem_comp_atom.atom_id
4592 _chem_comp_atom.type_symbol
4593 _chem_comp_atom.type_energy
4594 _chem_comp_atom.partial_charge
4595 VAL N N NH1 -0.204
4596 VAL H H HNH1 0.204
4597 VAL CA C CH1 0.058
4598 VAL HA H HCH1 0.046
4599 VAL CB C CH1 -0.038
4600 VAL HB H HCH1 0.038
4601 VAL CG1 C CH3 -0.114
4602 VAL HG11 H HCH3 0.038
4603 VAL HG12 H HCH3 0.038
4604 VAL HG13 H HCH3 0.038
4605 VAL CG2 C CH3 -0.114
4606 VAL HG21 H HCH3 0.038
4607 VAL HG22 H HCH3 0.038
4608 VAL HG23 H HCH3 0.038
4609 VAL C C C 0.318
4610 VAL O O O -0.422
4611
4612loop_
4613 _chem_comp_tree.comp_id
4614 _chem_comp_tree.atom_id
4615 _chem_comp_tree.atom_back
4616 _chem_comp_tree.atom_forward
4617 _chem_comp_tree.connect_type
4618 VAL N n/a CA START
4619 VAL H N . .
4620 VAL CA N C .
4621 VAL HA CA . .
4622 VAL CB CA CG2 .
4623 VAL HB CB . .
4624 VAL CG1 CB HG13 .
4625 VAL HG11 CG1 . .
4626 VAL HG12 CG1 . .
4627 VAL HG13 CG1 . .
4628 VAL CG2 CB HG23 .
4629 VAL HG21 CG2 . .
4630 VAL HG22 CG2 . .
4631 VAL HG23 CG2 . .
4632 VAL C CA . END
4633 VAL O C . .
4634
4635loop_
4636 _chem_comp_bond.comp_id
4637 _chem_comp_bond.atom_id_1
4638 _chem_comp_bond.atom_id_2
4639 _chem_comp_bond.type
4640 _chem_comp_bond.value_dist
4641 _chem_comp_bond.value_dist_esd
4642 _chem_comp_bond.value_dist_neutron
4643 VAL N H coval 0.860 0.020 1.020
4644 VAL N CA coval 1.458 0.019 1.458
4645 VAL CA HA coval 0.970 0.020 1.090
4646 VAL CA CB coval 1.540 0.027 1.540
4647 VAL CB HB coval 0.970 0.020 1.090
4648 VAL CB CG1 coval 1.521 0.033 1.521
4649 VAL CG1 HG11 coval 0.970 0.020 1.090
4650 VAL CG1 HG12 coval 0.970 0.020 1.090
4651 VAL CG1 HG13 coval 0.970 0.020 1.090
4652 VAL CB CG2 coval 1.521 0.033 1.521
4653 VAL CG2 HG21 coval 0.970 0.020 1.090
4654 VAL CG2 HG22 coval 0.970 0.020 1.090
4655 VAL CG2 HG23 coval 0.970 0.020 1.090
4656 VAL CA C coval 1.525 0.021 1.525
4657 VAL C O coval 1.231 0.020 1.231
4658
4659loop_
4660 _chem_comp_angle.comp_id
4661 _chem_comp_angle.atom_id_1
4662 _chem_comp_angle.atom_id_2
4663 _chem_comp_angle.atom_id_3
4664 _chem_comp_angle.value_angle
4665 _chem_comp_angle.value_angle_esd
4666 VAL H N CA 114.000 3.000
4667 VAL HA CA CB 109.000 3.000
4668 VAL CB CA C 111.400 1.900
4669 VAL HA CA C 109.000 3.000
4670 VAL N CA HA 110.000 3.000
4671 VAL N CA CB 111.500 1.700
4672 VAL HB CB CG1 108.000 3.000
4673 VAL CG1 CB CG2 110.800 2.200
4674 VAL HB CB CG2 108.000 3.000
4675 VAL CA CB HB 109.000 3.000
4676 VAL CA CB CG1 110.400 1.700
4677 VAL HG11 CG1 HG12 110.000 3.000
4678 VAL HG12 CG1 HG13 110.000 3.000
4679 VAL HG11 CG1 HG13 110.000 3.000
4680 VAL CB CG1 HG11 109.000 3.000
4681 VAL CB CG1 HG12 109.000 3.000
4682 VAL CB CG1 HG13 109.000 3.000
4683 VAL CA CB CG2 110.400 1.700
4684 VAL HG21 CG2 HG22 110.000 3.000
4685 VAL HG22 CG2 HG23 110.000 3.000
4686 VAL HG21 CG2 HG23 110.000 3.000
4687 VAL CB CG2 HG21 109.000 3.000
4688 VAL CB CG2 HG22 109.000 3.000
4689 VAL CB CG2 HG23 109.000 3.000
4690 VAL N CA C 111.000 2.800
4691 VAL CA C O 120.800 1.700
4692
4693loop_
4694 _chem_comp_tor.comp_id
4695 _chem_comp_tor.id
4696 _chem_comp_tor.atom_id_1
4697 _chem_comp_tor.atom_id_2
4698 _chem_comp_tor.atom_id_3
4699 _chem_comp_tor.atom_id_4
4700 _chem_comp_tor.value_angle
4701 _chem_comp_tor.value_angle_esd
4702 _chem_comp_tor.period
4703 VAL chi1 N CA CB CG1 180.000 15.000 3
4704 VAL hh1 CA CB CG1 HG13 60.000 30.000 2
4705 VAL hh2 CA CB CG2 HG23 60.000 30.000 2
4706
4707loop_
4708 _chem_comp_chir.comp_id
4709 _chem_comp_chir.id
4710 _chem_comp_chir.atom_id_centre
4711 _chem_comp_chir.atom_id_1
4712 _chem_comp_chir.atom_id_2
4713 _chem_comp_chir.atom_id_3
4714 _chem_comp_chir.volume_sign
4715 VAL chir_01 CA N CB C negativ
4716 VAL chir_02 CB CA CG1 CG2 negativ
4717
4718loop_
4719 _chem_comp_rotamer_info.comp_id
4720 _chem_comp_rotamer_info.phil_str
4721 VAL
4722;
4723tor_ids = chi1 hh1 hh2
4724tor_atom_ids = chi1 N CA CB CG1
4725rotamer {
4726 id = p
4727 frequency = 0.0619
4728 angles = 64.9 60 60
4729}
4730rotamer {
4731 id = t
4732 frequency = 0.7560
4733 angles = 175.7 60 60
4734}
4735rotamer {
4736 id = m
4737 frequency = 0.1791
4738 angles = -61.9 60 60
4739}
4740;
4741
4742data_comp_ILE
4743loop_
4744 _chem_comp_atom.comp_id
4745 _chem_comp_atom.atom_id
4746 _chem_comp_atom.type_symbol
4747 _chem_comp_atom.type_energy
4748 _chem_comp_atom.partial_charge
4749 ILE N N NH1 -0.204
4750 ILE H H HNH1 0.204
4751 ILE CA C CH1 0.058
4752 ILE HA H HCH1 0.046
4753 ILE CB C CH1 -0.038
4754 ILE HB H HCH1 0.038
4755 ILE CG1 C CH2 -0.076
4756 ILE HG11 H HCH2 0.038
4757 ILE HG12 H HCH2 0.038
4758 ILE CD1 C CH3 -0.114
4759 ILE HD11 H HCH3 0.038
4760 ILE HD12 H HCH3 0.038
4761 ILE HD13 H HCH3 0.038
4762 ILE CG2 C CH3 -0.114
4763 ILE HG21 H HCH3 0.038
4764 ILE HG22 H HCH3 0.038
4765 ILE HG23 H HCH3 0.038
4766 ILE C C C 0.318
4767 ILE O O O -0.422
4768
4769loop_
4770 _chem_comp_tree.comp_id
4771 _chem_comp_tree.atom_id
4772 _chem_comp_tree.atom_back
4773 _chem_comp_tree.atom_forward
4774 _chem_comp_tree.connect_type
4775 ILE N n/a CA START
4776 ILE H N . .
4777 ILE CA N C .
4778 ILE HA CA . .
4779 ILE CB CA CG2 .
4780 ILE HB CB . .
4781 ILE CG1 CB CD1 .
4782 ILE HG11 CG1 . .
4783 ILE HG12 CG1 . .
4784 ILE CD1 CG1 HD13 .
4785 ILE HD11 CD1 . .
4786 ILE HD12 CD1 . .
4787 ILE HD13 CD1 . .
4788 ILE CG2 CB HG23 .
4789 ILE HG21 CG2 . .
4790 ILE HG22 CG2 . .
4791 ILE HG23 CG2 . .
4792 ILE C CA . END
4793 ILE O C . .
4794
4795loop_
4796 _chem_comp_bond.comp_id
4797 _chem_comp_bond.atom_id_1
4798 _chem_comp_bond.atom_id_2
4799 _chem_comp_bond.type
4800 _chem_comp_bond.value_dist
4801 _chem_comp_bond.value_dist_esd
4802 _chem_comp_bond.value_dist_neutron
4803 ILE N H coval 0.860 0.020 1.020
4804 ILE N CA coval 1.458 0.019 1.458
4805 ILE CA HA coval 0.970 0.020 1.090
4806 ILE CA CB coval 1.540 0.027 1.540
4807 ILE CB HB coval 0.970 0.020 1.090
4808 ILE CB CG1 coval 1.530 0.020 1.530
4809 ILE CG1 HG11 coval 0.970 0.020 1.090
4810 ILE CG1 HG12 coval 0.970 0.020 1.090
4811 ILE CG1 CD1 coval 1.513 0.039 1.513
4812 ILE CD1 HD11 coval 0.970 0.020 1.090
4813 ILE CD1 HD12 coval 0.970 0.020 1.090
4814 ILE CD1 HD13 coval 0.970 0.020 1.090
4815 ILE CB CG2 coval 1.521 0.033 1.521
4816 ILE CG2 HG21 coval 0.970 0.020 1.090
4817 ILE CG2 HG22 coval 0.970 0.020 1.090
4818 ILE CG2 HG23 coval 0.970 0.020 1.090
4819 ILE CA C coval 1.525 0.021 1.525
4820 ILE C O coval 1.231 0.020 1.231
4821
4822loop_
4823 _chem_comp_angle.comp_id
4824 _chem_comp_angle.atom_id_1
4825 _chem_comp_angle.atom_id_2
4826 _chem_comp_angle.atom_id_3
4827 _chem_comp_angle.value_angle
4828 _chem_comp_angle.value_angle_esd
4829 ILE H N CA 114.000 3.000
4830 ILE HA CA CB 109.000 3.000
4831 ILE CB CA C 111.600 2.000
4832 ILE HA CA C 109.000 3.000
4833 ILE N CA HA 110.000 3.000
4834 ILE N CA CB 111.500 1.700
4835 ILE HB CB CG1 109.000 3.000
4836 ILE CG1 CB CG2 110.700 3.000
4837 ILE HB CB CG2 109.000 3.000
4838 ILE CA CB HB 109.000 3.000
4839 ILE CA CB CG1 110.400 1.700
4840 ILE HG11 CG1 HG12 110.000 3.000
4841 ILE HG12 CG1 CD1 108.000 3.000
4842 ILE HG11 CG1 CD1 108.000 3.000
4843 ILE CB CG1 HG11 109.000 3.000
4844 ILE CB CG1 HG12 109.000 3.000
4845 ILE CB CG1 CD1 113.800 2.100
4846 ILE HD11 CD1 HD12 110.000 3.000
4847 ILE HD12 CD1 HD13 110.000 3.000
4848 ILE HD11 CD1 HD13 110.000 3.000
4849 ILE CG1 CD1 HD11 109.000 3.000
4850 ILE CG1 CD1 HD12 109.000 3.000
4851 ILE CG1 CD1 HD13 109.000 3.000
4852 ILE CA CB CG2 110.500 1.700
4853 ILE HG21 CG2 HG22 110.000 3.000
4854 ILE HG22 CG2 HG23 110.000 3.000
4855 ILE HG21 CG2 HG23 110.000 3.000
4856 ILE CB CG2 HG21 109.000 3.000
4857 ILE CB CG2 HG22 109.000 3.000
4858 ILE CB CG2 HG23 109.000 3.000
4859 ILE N CA C 111.000 2.800
4860 ILE CA C O 120.800 1.700
4861
4862loop_
4863 _chem_comp_tor.comp_id
4864 _chem_comp_tor.id
4865 _chem_comp_tor.atom_id_1
4866 _chem_comp_tor.atom_id_2
4867 _chem_comp_tor.atom_id_3
4868 _chem_comp_tor.atom_id_4
4869 _chem_comp_tor.value_angle
4870 _chem_comp_tor.value_angle_esd
4871 _chem_comp_tor.period
4872 ILE chi1 N CA CB CG1 180.000 15.000 3
4873 ILE chi2 CA CB CG1 CD1 180.000 15.000 3
4874 ILE hh1 CB CG1 CD1 HD13 60.000 30.000 3
4875 ILE hh2 CA CB CG2 HG23 60.000 30.000 3
4876
4877loop_
4878 _chem_comp_chir.comp_id
4879 _chem_comp_chir.id
4880 _chem_comp_chir.atom_id_centre
4881 _chem_comp_chir.atom_id_1
4882 _chem_comp_chir.atom_id_2
4883 _chem_comp_chir.atom_id_3
4884 _chem_comp_chir.volume_sign
4885 ILE chir_01 CA N CB C negativ
4886 ILE chir_02 CB CA CG1 CG2 positiv
4887
4888loop_
4889 _chem_comp_rotamer_info.comp_id
4890 _chem_comp_rotamer_info.phil_str
4891 ILE
4892;
4893tor_ids = chi1 chi2 hh1 hh2
4894tor_atom_ids = chi1 N CA CB CG1
4895tor_atom_ids = chi2 CA CB CG1 CD1
4896rotamer {
4897 id = pp
4898 frequency_annotation = "<1%"
4899 frequency = 0.0035
4900 angles = 57.9 84.3 60 60
4901}
4902rotamer {
4903 id = pt
4904 frequency = 0.1230
4905 angles = 62.1 170.3 60 60
4906}
4907rotamer {
4908 id = tt
4909 frequency = 0.0580
4910 angles = -169.6 166.6 60 60
4911}
4912rotamer {
4913 id = tp
4914 frequency = 0.0263
4915 angles = -167.3 65.8 60 60
4916}
4917rotamer {
4918 id = mm
4919 frequency = 0.1571
4920 angles = -59.0 -61.1 60 60
4921}
4922rotamer {
4923 id = mt
4924 frequency = 0.6203
4925 angles = -63.0 169.2 60 60
4926}
4927rotamer {
4928 id = mp
4929 frequency_annotation = "<1%"
4930 frequency = 0.0087
4931 angles = -62.7 88.7 60 60
4932}
4933;
4934
4935data_comp_SER
4936loop_
4937 _chem_comp_atom.comp_id
4938 _chem_comp_atom.atom_id
4939 _chem_comp_atom.type_symbol
4940 _chem_comp_atom.type_energy
4941 _chem_comp_atom.partial_charge
4942 SER N N NH1 -0.204
4943 SER H H HNH1 0.204
4944 SER CA C CH1 0.058
4945 SER HA H HCH1 0.046
4946 SER CB C CH2 -0.040
4947 SER HB1 H HCH2 0.053
4948 SER HB2 H HCH2 0.053
4949 SER OG O OH1 -0.448
4950 SER HG H HOH1 0.302
4951 SER C C C 0.318
4952 SER O O O -0.422
4953
4954loop_
4955 _chem_comp_tree.comp_id
4956 _chem_comp_tree.atom_id
4957 _chem_comp_tree.atom_back
4958 _chem_comp_tree.atom_forward
4959 _chem_comp_tree.connect_type
4960 SER N n/a CA START
4961 SER H N . .
4962 SER CA N C .
4963 SER HA CA . .
4964 SER CB CA OG .
4965 SER HB1 CB . .
4966 SER HB2 CB . .
4967 SER OG CB HG .
4968 SER HG OG . .
4969 SER C CA . END
4970 SER O C . .
4971
4972loop_
4973 _chem_comp_bond.comp_id
4974 _chem_comp_bond.atom_id_1
4975 _chem_comp_bond.atom_id_2
4976 _chem_comp_bond.type
4977 _chem_comp_bond.value_dist
4978 _chem_comp_bond.value_dist_esd
4979 _chem_comp_bond.value_dist_neutron
4980 SER N H coval 0.860 0.020 1.020
4981 SER N CA coval 1.458 0.019 1.458
4982 SER CA HA coval 0.970 0.020 1.090
4983 SER CA CB coval 1.530 0.020 1.530
4984 SER CB HB1 coval 0.970 0.020 1.090
4985 SER CB HB2 coval 0.970 0.020 1.090
4986 SER CB OG coval 1.417 0.020 1.417
4987 SER OG HG coval 0.840 0.020 0.980
4988 SER CA C coval 1.525 0.021 1.525
4989 SER C O coval 1.231 0.020 1.231
4990
4991loop_
4992 _chem_comp_angle.comp_id
4993 _chem_comp_angle.atom_id_1
4994 _chem_comp_angle.atom_id_2
4995 _chem_comp_angle.atom_id_3
4996 _chem_comp_angle.value_angle
4997 _chem_comp_angle.value_angle_esd
4998 SER H N CA 114.000 3.000
4999 SER HA CA CB 109.000 3.000
5000 SER CB CA C 110.100 1.900
5001 SER HA CA C 109.000 3.000
5002 SER N CA HA 110.000 3.000
5003 SER N CA CB 110.500 1.700
5004 SER HB1 CB HB2 110.000 3.000
5005 SER HB2 CB OG 109.000 3.000
5006 SER HB1 CB OG 109.000 3.000
5007 SER CA CB HB1 109.000 3.000
5008 SER CA CB HB2 109.000 3.000
5009 SER CA CB OG 111.100 2.000
5010 SER CB OG HG 110.000 3.000
5011 SER N CA C 111.000 2.800
5012 SER CA C O 120.800 1.700
5013
5014loop_
5015 _chem_comp_tor.comp_id
5016 _chem_comp_tor.id
5017 _chem_comp_tor.atom_id_1
5018 _chem_comp_tor.atom_id_2
5019 _chem_comp_tor.atom_id_3
5020 _chem_comp_tor.atom_id_4
5021 _chem_comp_tor.value_angle
5022 _chem_comp_tor.value_angle_esd
5023 _chem_comp_tor.period
5024 SER chi1 N CA CB OG 180.000 15.000 3
5025 SER hh1 CA CB OG HG 180.000 30.000 3
5026
5027loop_
5028 _chem_comp_chir.comp_id
5029 _chem_comp_chir.id
5030 _chem_comp_chir.atom_id_centre
5031 _chem_comp_chir.atom_id_1
5032 _chem_comp_chir.atom_id_2
5033 _chem_comp_chir.atom_id_3
5034 _chem_comp_chir.volume_sign
5035 SER chir_01 CA N CB C negativ
5036
5037loop_
5038 _chem_comp_rotamer_info.comp_id
5039 _chem_comp_rotamer_info.phil_str
5040 SER
5041;
5042tor_ids = chi1 hh1
5043tor_atom_ids = chi1 N CA CB OG
5044rotamer {
5045 id = p
5046 frequency = 0.4848
5047 angles = 65.9 180
5048}
5049rotamer {
5050 id = t
5051 frequency = 0.2294
5052 angles = 178.6 180
5053}
5054rotamer {
5055 id = m
5056 frequency = 0.2828
5057 angles = -64.0 180
5058}
5059;
5060
5061data_comp_TYR
5062loop_
5063 _chem_comp_atom.comp_id
5064 _chem_comp_atom.atom_id
5065 _chem_comp_atom.type_symbol
5066 _chem_comp_atom.type_energy
5067 _chem_comp_atom.partial_charge
5068 TYR N N NH1 -0.204
5069 TYR H H HNH1 0.204
5070 TYR CA C CH1 0.058
5071 TYR HA H HCH1 0.046
5072 TYR CB C CH2 -0.054
5073 TYR HB1 H HCH2 0.049
5074 TYR HB2 H HCH2 0.049
5075 TYR CG C CR6 -0.044
5076 TYR CD1 C CR16 -0.053
5077 TYR HD1 H HCR6 0.053
5078 TYR CE1 C CR16 -0.099
5079 TYR HE1 H HCR6 0.054
5080 TYR CZ C CR6 0.176
5081 TYR OH O OH1 -0.391
5082 TYR HH H HOH1 0.305
5083 TYR CE2 C CR16 -0.099
5084 TYR HE2 H HCR6 0.054
5085 TYR CD2 C CR16 -0.053
5086 TYR HD2 H HCR6 0.053
5087 TYR C C C 0.318
5088 TYR O O O -0.422
5089
5090loop_
5091 _chem_comp_tree.comp_id
5092 _chem_comp_tree.atom_id
5093 _chem_comp_tree.atom_back
5094 _chem_comp_tree.atom_forward
5095 _chem_comp_tree.connect_type
5096 TYR N n/a CA START
5097 TYR H N . .
5098 TYR CA N C .
5099 TYR HA CA . .
5100 TYR CB CA CG .
5101 TYR HB1 CB . .
5102 TYR HB2 CB . .
5103 TYR CG CB CD1 .
5104 TYR CD1 CG CE1 .
5105 TYR HD1 CD1 . .
5106 TYR CE1 CD1 CZ .
5107 TYR HE1 CE1 . .
5108 TYR CZ CE1 CE2 .
5109 TYR OH CZ HH .
5110 TYR HH OH . .
5111 TYR CE2 CZ CD2 .
5112 TYR HE2 CE2 . .
5113 TYR CD2 CE2 HD2 .
5114 TYR HD2 CD2 . .
5115 TYR C CA . END
5116 TYR O C . .
5117 TYR CD2 CG . ADD
5118
5119loop_
5120 _chem_comp_bond.comp_id
5121 _chem_comp_bond.atom_id_1
5122 _chem_comp_bond.atom_id_2
5123 _chem_comp_bond.type
5124 _chem_comp_bond.value_dist
5125 _chem_comp_bond.value_dist_esd
5126 _chem_comp_bond.value_dist_neutron
5127 TYR N H coval 0.860 0.020 1.020
5128 TYR N CA coval 1.458 0.019 1.458
5129 TYR CA HA coval 0.970 0.020 1.090
5130 TYR CA CB coval 1.530 0.020 1.530
5131 TYR CB HB1 coval 0.970 0.020 1.090
5132 TYR CB HB2 coval 0.970 0.020 1.090
5133 TYR CB CG coval 1.512 0.022 1.512
5134 TYR CG CD2 coval 1.389 0.021 1.389
5135 TYR CG CD1 coval 1.389 0.021 1.389
5136 TYR CD1 HD1 coval 0.930 0.020 1.080
5137 TYR CD1 CE1 coval 1.382 0.030 1.382
5138 TYR CE1 HE1 coval 0.930 0.020 1.080
5139 TYR CE1 CZ coval 1.378 0.024 1.378
5140 TYR CZ OH coval 1.376 0.021 1.376
5141 TYR OH HH coval 0.840 0.020 0.980
5142 TYR CZ CE2 coval 1.378 0.024 1.378
5143 TYR CE2 HE2 coval 0.930 0.020 1.080
5144 TYR CE2 CD2 coval 1.382 0.030 1.382
5145 TYR CD2 HD2 coval 0.930 0.020 1.080
5146 TYR CA C coval 1.525 0.021 1.525
5147 TYR C O coval 1.231 0.020 1.231
5148
5149loop_
5150 _chem_comp_angle.comp_id
5151 _chem_comp_angle.atom_id_1
5152 _chem_comp_angle.atom_id_2
5153 _chem_comp_angle.atom_id_3
5154 _chem_comp_angle.value_angle
5155 _chem_comp_angle.value_angle_esd
5156 TYR H N CA 114.000 3.000
5157 TYR HA CA CB 109.000 3.000
5158 TYR CB CA C 110.100 1.900
5159 TYR HA CA C 109.000 3.000
5160 TYR N CA HA 110.000 3.000
5161 TYR N CA CB 110.500 1.700
5162 TYR HB1 CB HB2 110.000 3.000
5163 TYR HB2 CB CG 108.000 3.000
5164 TYR HB1 CB CG 108.000 3.000
5165 TYR CA CB HB1 109.000 3.000
5166 TYR CA CB HB2 109.000 3.000
5167 TYR CA CB CG 113.900 1.800
5168 TYR CB CG CD2 120.800 1.500
5169 TYR CD1 CG CD2 118.100 1.500
5170 TYR CB CG CD1 120.800 1.500
5171 TYR HD1 CD1 CE1 119.400 3.000
5172 TYR CG CD1 HD1 119.400 3.000
5173 TYR CG CD1 CE1 121.200 1.500
5174 TYR HD2 CD2 CE2 119.400 3.000
5175 TYR CG CD2 HD2 119.400 3.000
5176 TYR CG CD2 CE2 121.200 1.500
5177 TYR HE1 CE1 CZ 120.200 3.000
5178 TYR CD1 CE1 HE1 120.200 3.000
5179 TYR CD1 CE1 CZ 119.600 1.800
5180 TYR OH CZ CE2 119.900 3.000
5181 TYR CE1 CZ OH 119.900 3.000
5182 TYR CZ OH HH 110.000 3.000
5183 TYR CE1 CZ CE2 120.300 2.000
5184 TYR HE2 CE2 CD2 120.200 3.000
5185 TYR CZ CE2 HE2 120.200 3.000
5186 TYR CZ CE2 CD2 119.600 1.800
5187 TYR N CA C 111.000 2.800
5188 TYR CA C O 120.800 1.700
5189
5190loop_
5191 _chem_comp_tor.comp_id
5192 _chem_comp_tor.id
5193 _chem_comp_tor.atom_id_1
5194 _chem_comp_tor.atom_id_2
5195 _chem_comp_tor.atom_id_3
5196 _chem_comp_tor.atom_id_4
5197 _chem_comp_tor.value_angle
5198 _chem_comp_tor.alt_value_angle
5199 _chem_comp_tor.value_angle_esd
5200 _chem_comp_tor.period
5201 TYR chi1 N CA CB CG 180.000 . 15.000 3
5202 TYR chi2 CA CB CG CD1 90.000 160,-20 20.000 2
5203 TYR CONST_01 CB CG CD1 CE1 180.000 . 0.000 0
5204 TYR CONST_02 CG CD1 CE1 CZ 0.000 . 0.000 0
5205 TYR CONST_03 CD1 CE1 CZ CE2 0.000 . 0.000 0
5206 TYR hh1 CE1 CZ OH HH 180.000 . 30.000 2
5207 TYR CONST_04 CE1 CZ CE2 CD2 0.000 . 0.000 0
5208 TYR CONST_05 CZ CE2 CD2 CG 0.000 . 0.000 0
5209 TYR CONST_06 HD1 CD1 CG CD2 180.000 . 5.000 0
5210 TYR CONST_07 HD2 CD2 CG CD1 180.000 . 5.000 0
5211 TYR CONST_08 HE1 CE1 CD1 CG 180.000 . 5.000 0
5212 TYR CONST_09 HE2 CE2 CD2 CG 180.000 . 5.000 0
5213 TYR CONST_10 OH CZ CE1 CD1 180.000 . 5.000 0
5214
5215loop_
5216 _chem_comp_chir.comp_id
5217 _chem_comp_chir.id
5218 _chem_comp_chir.atom_id_centre
5219 _chem_comp_chir.atom_id_1
5220 _chem_comp_chir.atom_id_2
5221 _chem_comp_chir.atom_id_3
5222 _chem_comp_chir.volume_sign
5223 TYR chir_01 CA N CB C negativ
5224
5225loop_
5226 _chem_comp_plane_atom.comp_id
5227 _chem_comp_plane_atom.plane_id
5228 _chem_comp_plane_atom.atom_id
5229 _chem_comp_plane_atom.dist_esd
5230 TYR plan CB 0.020
5231 TYR plan CG 0.020
5232 TYR plan CD1 0.020
5233 TYR plan CE1 0.020
5234 TYR plan CZ 0.020
5235 TYR plan CE2 0.020
5236 TYR plan CD2 0.020
5237 TYR plan OH 0.020
5238 TYR plan HD1 0.020
5239 TYR plan HE1 0.020
5240 TYR plan HE2 0.020
5241 TYR plan HD2 0.020
5242
5243loop_
5244 _chem_comp_rotamer_info.comp_id
5245 _chem_comp_rotamer_info.phil_str
5246 TYR
5247;
5248tor_ids = chi1 chi2 hh1
5249tor_atom_ids = chi1 N CA CB CG
5250tor_atom_ids = chi2 CA CB CG CD1
5251rotamer {
5252 id = p90
5253 frequency = 0.1155
5254 angles = 63.6 -89.7 180
5255}
5256rotamer {
5257 id = t80
5258 frequency = 0.3457
5259 angles = -178.3 75.8 180
5260}
5261rotamer {
5262 id = m-10
5263 frequency = 0.0556
5264 angles = -68.1 -14.7 180
5265}
5266rotamer {
5267 id = m-80
5268 frequency = 0.4798
5269 angles = -66.8 -80.6 180
5270}
5271;
5272
5273data_comp_GLU
5274loop_
5275 _chem_comp_atom.comp_id
5276 _chem_comp_atom.atom_id
5277 _chem_comp_atom.type_symbol
5278 _chem_comp_atom.type_energy
5279 _chem_comp_atom.partial_charge
5280 GLU N N NH1 -0.204
5281 GLU H H HNH1 0.204
5282 GLU CA C CH1 0.058
5283 GLU HA H HCH1 0.046
5284 GLU CB C CH2 -0.078
5285 GLU HB1 H HCH2 0.039
5286 GLU HB2 H HCH2 0.039
5287 GLU CG C CH2 -0.067
5288 GLU HG1 H HCH2 0.041
5289 GLU HG2 H HCH2 0.041
5290 GLU CD C C 0.203
5291 GLU OE1 O OC -0.609
5292 GLU OE2 O OC -0.609
5293 GLU C C C 0.318
5294 GLU O O O -0.422
5295
5296loop_
5297 _chem_comp_tree.comp_id
5298 _chem_comp_tree.atom_id
5299 _chem_comp_tree.atom_back
5300 _chem_comp_tree.atom_forward
5301 _chem_comp_tree.connect_type
5302 GLU N n/a CA START
5303 GLU H N . .
5304 GLU CA N C .
5305 GLU HA CA . .
5306 GLU CB CA CG .
5307 GLU HB1 CB . .
5308 GLU HB2 CB . .
5309 GLU CG CB CD .
5310 GLU HG1 CG . .
5311 GLU HG2 CG . .
5312 GLU CD CG OE2 .
5313 GLU OE1 CD . .
5314 GLU OE2 CD . .
5315 GLU C CA . END
5316 GLU O C . .
5317
5318loop_
5319 _chem_comp_bond.comp_id
5320 _chem_comp_bond.atom_id_1
5321 _chem_comp_bond.atom_id_2
5322 _chem_comp_bond.type
5323 _chem_comp_bond.value_dist
5324 _chem_comp_bond.value_dist_esd
5325 _chem_comp_bond.value_dist_neutron
5326 GLU N H coval 0.860 0.020 1.020
5327 GLU N CA coval 1.458 0.019 1.458
5328 GLU CA HA coval 0.970 0.020 1.090
5329 GLU CA CB coval 1.530 0.020 1.530
5330 GLU CB HB1 coval 0.970 0.020 1.090
5331 GLU CB HB2 coval 0.970 0.020 1.090
5332 GLU CB CG coval 1.520 0.030 1.520
5333 GLU CG HG1 coval 0.970 0.020 1.090
5334 GLU CG HG2 coval 0.970 0.020 1.090
5335 GLU CG CD coval 1.516 0.025 1.516
5336 GLU CD OE1 coval 1.249 0.019 1.249
5337 GLU CD OE2 coval 1.249 0.019 1.249
5338 GLU CA C coval 1.525 0.021 1.525
5339 GLU C O coval 1.231 0.020 1.231
5340
5341loop_
5342 _chem_comp_angle.comp_id
5343 _chem_comp_angle.atom_id_1
5344 _chem_comp_angle.atom_id_2
5345 _chem_comp_angle.atom_id_3
5346 _chem_comp_angle.value_angle
5347 _chem_comp_angle.value_angle_esd
5348 GLU H N CA 114.000 3.000
5349 GLU HA CA CB 109.000 3.000
5350 GLU CB CA C 110.100 1.900
5351 GLU HA CA C 109.000 3.000
5352 GLU N CA HA 110.000 3.000
5353 GLU N CA CB 110.500 1.700
5354 GLU HB1 CB HB2 110.000 3.000
5355 GLU HB2 CB CG 108.000 3.000
5356 GLU HB1 CB CG 108.000 3.000
5357 GLU CA CB HB1 109.000 3.000
5358 GLU CA CB HB2 109.000 3.000
5359 GLU CA CB CG 114.100 2.000
5360 GLU HG1 CG HG2 110.000 3.000
5361 GLU HG2 CG CD 108.000 3.000
5362 GLU HG1 CG CD 108.000 3.000
5363 GLU CB CG HG1 109.000 3.000
5364 GLU CB CG HG2 109.000 3.000
5365 GLU CB CG CD 112.600 1.700
5366 GLU OE1 CD OE2 122.900 2.400
5367 GLU CG CD OE1 118.400 2.300
5368 GLU CG CD OE2 118.400 2.300
5369 GLU N CA C 111.000 2.800
5370 GLU CA C O 120.800 1.700
5371
5372loop_
5373 _chem_comp_tor.comp_id
5374 _chem_comp_tor.id
5375 _chem_comp_tor.atom_id_1
5376 _chem_comp_tor.atom_id_2
5377 _chem_comp_tor.atom_id_3
5378 _chem_comp_tor.atom_id_4
5379 _chem_comp_tor.value_angle
5380 _chem_comp_tor.value_angle_esd
5381 _chem_comp_tor.period
5382 GLU chi1 N CA CB CG 180.000 15.000 3
5383 GLU chi2 CA CB CG CD 180.000 15.000 3
5384 GLU chi3 CB CG CD OE1 0.000 30.000 1
5385
5386loop_
5387 _chem_comp_chir.comp_id
5388 _chem_comp_chir.id
5389 _chem_comp_chir.atom_id_centre
5390 _chem_comp_chir.atom_id_1
5391 _chem_comp_chir.atom_id_2
5392 _chem_comp_chir.atom_id_3
5393 _chem_comp_chir.volume_sign
5394 GLU chir_01 CA N CB C negativ
5395
5396loop_
5397 _chem_comp_plane_atom.comp_id
5398 _chem_comp_plane_atom.plane_id
5399 _chem_comp_plane_atom.atom_id
5400 _chem_comp_plane_atom.dist_esd
5401 GLU plan CD 0.020
5402 GLU plan CG 0.020
5403 GLU plan OE1 0.020
5404 GLU plan OE2 0.020
5405
5406loop_
5407 _chem_comp_rotamer_info.comp_id
5408 _chem_comp_rotamer_info.phil_str
5409 GLU
5410;
5411tor_ids = chi1 chi2 chi3
5412tor_atom_ids = chi1 N CA CB CG
5413tor_atom_ids = chi2 CA CB CG CD
5414tor_atom_ids = chi3 CB CG CD OE1
5415atom_ids_not_handled = HE1 HE2
5416rotamer {
5417 id = pp20
5418 frequency_annotation = "<1%"
5419 frequency = 0.0028
5420 angles = 61.3 85.6 19.7
5421}
5422rotamer {
5423 id = pm20
5424 frequency = 0.0258
5425 angles = 69.0 -84.7 15.8
5426}
5427rotamer {
5428 id = pt0
5429 frequency = 0.0489
5430 angles = 65.4 -177.3 1.2
5431}
5432rotamer {
5433 id = tt0
5434 frequency = 0.2369
5435 angles = -176.7 177.9 1.1
5436}
5437rotamer {
5438 id = tm-30
5439 frequency = 0.0149
5440 angles = -170.3 -83.4 -28.7
5441}
5442rotamer {
5443 id = tp30
5444 frequency = 0.0808
5445 angles = -178.2 65.0 25.8
5446}
5447rotamer {
5448 id = mm-30
5449 frequency = 0.1578
5450 angles = -66.0 -66.5 -31.7
5451}
5452rotamer {
5453 id = mt-10
5454 frequency = 0.3654
5455 angles = -67.0 179.2 -6.6
5456}
5457rotamer {
5458 id = mp0
5459 frequency = 0.0638
5460 angles = -66.9 82.5 3.3
5461}
5462;
5463
5464data_comp_PRO
5465loop_
5466 _chem_comp_atom.comp_id
5467 _chem_comp_atom.atom_id
5468 _chem_comp_atom.type_symbol
5469 _chem_comp_atom.type_energy
5470 _chem_comp_atom.partial_charge
5471 PRO N N N -0.048
5472 PRO CA C CH1 0.038
5473 PRO HA H HCH1 0.048
5474 PRO CB C CH2 -0.076
5475 PRO HB1 H HCH2 0.038
5476 PRO HB2 H HCH2 0.038
5477 PRO CG C CH2 -0.076
5478 PRO HG1 H HCH2 0.038
5479 PRO HG2 H HCH2 0.038
5480 PRO CD C CH2 -0.030
5481 PRO HD1 H HCH2 0.047
5482 PRO HD2 H HCH2 0.047
5483 PRO C C C 0.323
5484 PRO O O O -0.425
5485
5486loop_
5487 _chem_comp_tree.comp_id
5488 _chem_comp_tree.atom_id
5489 _chem_comp_tree.atom_back
5490 _chem_comp_tree.atom_forward
5491 _chem_comp_tree.connect_type
5492 PRO N n/a CA START
5493 PRO CA N C .
5494 PRO HA CA . .
5495 PRO CB CA CG .
5496 PRO HB1 CB . .
5497 PRO HB2 CB . .
5498 PRO CG CB CD .
5499 PRO HG1 CG . .
5500 PRO HG2 CG . .
5501 PRO CD CG HD2 .
5502 PRO HD1 CD . .
5503 PRO HD2 CD . .
5504 PRO C CA . END
5505 PRO O C . .
5506 PRO CD N . ADD
5507
5508loop_
5509 _chem_comp_bond.comp_id
5510 _chem_comp_bond.atom_id_1
5511 _chem_comp_bond.atom_id_2
5512 _chem_comp_bond.type
5513 _chem_comp_bond.value_dist
5514 _chem_comp_bond.value_dist_esd
5515 _chem_comp_bond.value_dist_neutron
5516 PRO N CA coval 1.466 0.015 1.466
5517 PRO CA HA coval 0.970 0.020 1.090
5518 PRO CA CB coval 1.530 0.020 1.530
5519 PRO CB HB1 coval 0.970 0.020 1.090
5520 PRO CB HB2 coval 0.970 0.020 1.090
5521 PRO CB CG coval 1.492 0.050 1.492
5522 PRO CG HG1 coval 0.970 0.020 1.090
5523 PRO CG HG2 coval 0.970 0.020 1.090
5524 PRO CG CD coval 1.503 0.034 1.503
5525 PRO CD HD1 coval 0.970 0.020 1.090
5526 PRO CD HD2 coval 0.970 0.020 1.090
5527 PRO CD N coval 1.473 0.014 1.473
5528 PRO CA C coval 1.525 0.021 1.525
5529 PRO C O coval 1.231 0.020 1.231
5530
5531loop_
5532 _chem_comp_angle.comp_id
5533 _chem_comp_angle.atom_id_1
5534 _chem_comp_angle.atom_id_2
5535 _chem_comp_angle.atom_id_3
5536 _chem_comp_angle.value_angle
5537 _chem_comp_angle.value_angle_esd
5538 PRO CA N CD 112.000 1.400
5539 PRO HA CA CB 109.000 3.000
5540 PRO CB CA C 110.100 1.900
5541 PRO HA CA C 109.000 3.000
5542 PRO N CA HA 110.000 3.000
5543 PRO N CA CB 103.000 1.100
5544 PRO HB1 CB HB2 110.000 3.000
5545 PRO HB2 CB CG 110.000 3.000
5546 PRO HB1 CB CG 110.000 3.000
5547 PRO CA CB HB1 109.000 3.000
5548 PRO CA CB HB2 109.000 3.000
5549 PRO CA CB CG 104.500 1.900
5550 PRO HG1 CG HG2 110.000 3.000
5551 PRO HG2 CG CD 110.000 3.000
5552 PRO HG1 CG CD 110.000 3.000
5553 PRO CB CG HG1 109.000 3.000
5554 PRO CB CG HG2 109.000 3.000
5555 PRO CB CG CD 106.100 3.200
5556 PRO HD1 CD HD2 110.000 3.000
5557 PRO CG CD HD1 109.000 3.000
5558 PRO CG CD HD2 109.000 3.000
5559 PRO N CD CG 103.200 1.500
5560 PRO N CD HD1 109.000 3.000
5561 PRO N CD HD2 109.000 3.000
5562 PRO N CA C 112.100 2.500
5563 PRO CA C O 119.000 3.000
5564
5565loop_
5566 _chem_comp_tor.comp_id
5567 _chem_comp_tor.id
5568 _chem_comp_tor.atom_id_1
5569 _chem_comp_tor.atom_id_2
5570 _chem_comp_tor.atom_id_3
5571 _chem_comp_tor.atom_id_4
5572 _chem_comp_tor.value_angle
5573 _chem_comp_tor.alt_value_angle
5574 _chem_comp_tor.value_angle_esd
5575 _chem_comp_tor.period
5576 PRO chi1 N CA CB CG -30.000 30 20.000 1
5577 PRO chi2 CA CB CG CD 38.000 -38 20.000 1
5578 PRO chi3 CB CG CD N -30.000 30 15.000 1
5579
5580loop_
5581 _chem_comp_chir.comp_id
5582 _chem_comp_chir.id
5583 _chem_comp_chir.atom_id_centre
5584 _chem_comp_chir.atom_id_1
5585 _chem_comp_chir.atom_id_2
5586 _chem_comp_chir.atom_id_3
5587 _chem_comp_chir.volume_sign
5588 PRO chir_01 CA N CB C negativ
5589
5590loop_
5591 _chem_comp_rotamer_info.comp_id
5592 _chem_comp_rotamer_info.phil_str
5593 PRO
5594;
5595tor_ids = chi1 chi2 hh3
5596tor_atom_ids = chi1 N CA CB CG
5597tor_atom_ids = chi2 CA CB CG CD
5598tor_atom_ids = hh3 CB CG CD HD1
5599tree_generation_without_bond = CD N
5600rotamer {
5601 id = Cg_exo
5602 frequency = 0.5057
5603 angles = -24.6 35.6 86.0
5604}
5605rotamer {
5606 id = Cg_endo
5607 frequency = 0.4910
5608 angles = 26.9 -34.5 149.0
5609}
5610;
5611
5612data_comp_GLN
5613loop_
5614 _chem_comp_atom.comp_id
5615 _chem_comp_atom.atom_id
5616 _chem_comp_atom.type_symbol
5617 _chem_comp_atom.type_energy
5618 _chem_comp_atom.partial_charge
5619 GLN N N NH1 -0.204
5620 GLN H H HNH1 0.204
5621 GLN CA C CH1 0.058
5622 GLN HA H HCH1 0.046
5623 GLN CB C CH2 -0.078
5624 GLN HB1 H HCH2 0.039
5625 GLN HB2 H HCH2 0.039
5626 GLN CG C CH2 -0.040
5627 GLN HG1 H HCH2 0.035
5628 GLN HG2 H HCH2 0.035
5629 GLN CD C C 0.322
5630 GLN OE1 O O -0.422
5631 GLN NE2 N NH2 -0.346
5632 GLN HE21 H HNH2 0.208
5633 GLN HE22 H HNH2 0.208
5634 GLN C C C 0.318
5635 GLN O O O -0.422
5636
5637loop_
5638 _chem_comp_tree.comp_id
5639 _chem_comp_tree.atom_id
5640 _chem_comp_tree.atom_back
5641 _chem_comp_tree.atom_forward
5642 _chem_comp_tree.connect_type
5643 GLN N n/a CA START
5644 GLN H N . .
5645 GLN CA N C .
5646 GLN HA CA . .
5647 GLN CB CA CG .
5648 GLN HB1 CB . .
5649 GLN HB2 CB . .
5650 GLN CG CB CD .
5651 GLN HG1 CG . .
5652 GLN HG2 CG . .
5653 GLN CD CG NE2 .
5654 GLN OE1 CD . .
5655 GLN NE2 CD HE22 .
5656 GLN HE21 NE2 . .
5657 GLN HE22 NE2 . .
5658 GLN C CA . END
5659 GLN O C . .
5660
5661loop_
5662 _chem_comp_bond.comp_id
5663 _chem_comp_bond.atom_id_1
5664 _chem_comp_bond.atom_id_2
5665 _chem_comp_bond.type
5666 _chem_comp_bond.value_dist
5667 _chem_comp_bond.value_dist_esd
5668 _chem_comp_bond.value_dist_neutron
5669 GLN N H coval 0.860 0.020 1.020
5670 GLN N CA coval 1.458 0.019 1.458
5671 GLN CA HA coval 0.970 0.020 1.090
5672 GLN CA CB coval 1.530 0.020 1.530
5673 GLN CB HB1 coval 0.970 0.020 1.090
5674 GLN CB HB2 coval 0.970 0.020 1.090
5675 GLN CB CG coval 1.520 0.030 1.520
5676 GLN CG HG1 coval 0.970 0.020 1.090
5677 GLN CG HG2 coval 0.970 0.020 1.090
5678 GLN CG CD coval 1.516 0.025 1.516
5679 GLN CD OE1 coval 1.231 0.019 1.231
5680 GLN CD NE2 coval 1.328 0.021 1.328
5681 GLN NE2 HE21 coval 0.860 0.020 1.020
5682 GLN NE2 HE22 coval 0.860 0.020 1.020
5683 GLN CA C coval 1.525 0.021 1.525
5684 GLN C O coval 1.231 0.020 1.231
5685
5686loop_
5687 _chem_comp_angle.comp_id
5688 _chem_comp_angle.atom_id_1
5689 _chem_comp_angle.atom_id_2
5690 _chem_comp_angle.atom_id_3
5691 _chem_comp_angle.value_angle
5692 _chem_comp_angle.value_angle_esd
5693 GLN H N CA 114.000 3.000
5694 GLN HA CA CB 109.000 3.000
5695 GLN CB CA C 110.100 1.900
5696 GLN HA CA C 109.000 3.000
5697 GLN N CA HA 110.000 3.000
5698 GLN N CA CB 110.500 1.700
5699 GLN HB1 CB HB2 110.000 3.000
5700 GLN HB2 CB CG 108.000 3.000
5701 GLN HB1 CB CG 108.000 3.000
5702 GLN CA CB HB1 109.000 3.000
5703 GLN CA CB HB2 109.000 3.000
5704 GLN CA CB CG 114.100 2.000
5705 GLN HG1 CG HG2 110.000 3.000
5706 GLN HG2 CG CD 108.000 3.000
5707 GLN HG1 CG CD 108.000 3.000
5708 GLN CB CG HG1 109.000 3.000
5709 GLN CB CG HG2 109.000 3.000
5710 GLN CB CG CD 112.600 1.700
5711 GLN OE1 CD NE2 122.600 1.000
5712 GLN CG CD OE1 120.800 2.000
5713 GLN CG CD NE2 116.400 1.500
5714 GLN HE21 NE2 HE22 120.000 3.000
5715 GLN CD NE2 HE21 120.000 3.000
5716 GLN CD NE2 HE22 120.000 3.000
5717 GLN N CA C 111.000 2.800
5718 GLN CA C O 120.800 1.700
5719
5720loop_
5721 _chem_comp_tor.comp_id
5722 _chem_comp_tor.id
5723 _chem_comp_tor.atom_id_1
5724 _chem_comp_tor.atom_id_2
5725 _chem_comp_tor.atom_id_3
5726 _chem_comp_tor.atom_id_4
5727 _chem_comp_tor.value_angle
5728 _chem_comp_tor.value_angle_esd
5729 _chem_comp_tor.period
5730 GLN chi1 N CA CB CG 180.000 15.000 3
5731 GLN chi2 CA CB CG CD 180.000 15.000 3
5732 GLN chi3 CB CG CD OE1 0.000 30.000 2
5733 GLN hh1 CG CD NE2 HE22 180.000 30.000 2
5734
5735loop_
5736 _chem_comp_chir.comp_id
5737 _chem_comp_chir.id
5738 _chem_comp_chir.atom_id_centre
5739 _chem_comp_chir.atom_id_1
5740 _chem_comp_chir.atom_id_2
5741 _chem_comp_chir.atom_id_3
5742 _chem_comp_chir.volume_sign
5743 GLN chir_01 CA N CB C negativ
5744
5745loop_
5746 _chem_comp_plane_atom.comp_id
5747 _chem_comp_plane_atom.plane_id
5748 _chem_comp_plane_atom.atom_id
5749 _chem_comp_plane_atom.dist_esd
5750 GLN plan1 CD 0.020
5751 GLN plan1 CG 0.020
5752 GLN plan1 OE1 0.020
5753 GLN plan1 NE2 0.020
5754 GLN plan2 CD 0.020
5755 GLN plan2 NE2 0.020
5756 GLN plan2 HE21 0.020
5757 GLN plan2 HE22 0.020
5758
5759loop_
5760 _chem_comp_rotamer_info.comp_id
5761 _chem_comp_rotamer_info.phil_str
5762 GLN
5763;
5764tor_ids = chi1 chi2 chi3 hh1
5765tor_atom_ids = chi1 N CA CB CG
5766tor_atom_ids = chi2 CA CB CG CD
5767tor_atom_ids = chi3 CB CG CD OE1
5768rotamer {
5769 id = pp30
5770 frequency_annotation = "<1%"
5771 frequency = 0.0049
5772 angles = 63.0 83.8 29.8 180
5773}
5774rotamer {
5775 id = pm20
5776 frequency = 0.0133
5777 angles = 69.6 -84.4 16.6 180
5778}
5779rotamer {
5780 id = pt0
5781 frequency = 0.0506
5782 angles = 64.9 -177.5 -2.8 180
5783}
5784rotamer {
5785 id = tp40
5786 frequency = 0.0978
5787 angles = -176.8 66.4 41.1 180
5788}
5789rotamer {
5790 id = tt0
5791 frequency = 0.1863
5792 angles = -176.3 177.6 2.0 180
5793}
5794rotamer {
5795 id = tm-30
5796 frequency = 0.0149
5797 angles = -172.0 -85.6 -29.4 180
5798}
5799rotamer {
5800 id = tp-100
5801 frequency = 0.0144
5802 angles = -177.0 62.1 -104.7 180
5803}
5804rotamer {
5805 id = tm130
5806 frequency_annotation = "<1%"
5807 frequency = 0.0015
5808 angles = -171.7 -75.9 127.2 180
5809}
5810rotamer {
5811 id = mm110
5812 frequency = 0.0307
5813 angles = -65.1 -62.5 109.3 180
5814}
5815rotamer {
5816 id = mp10
5817 frequency = 0.0328
5818 angles = -66.5 81.8 17.3 180
5819}
5820rotamer {
5821 id = mt0
5822 frequency = 0.3871
5823 angles = -66.6 179.2 -3.6 180
5824}
5825rotamer {
5826 id = mp-120
5827 frequency_annotation = "<1%"
5828 frequency = 0.0023
5829 angles = -72.5 69.3 -119.6 180
5830}
5831rotamer {
5832 id = mm-40
5833 frequency = 0.1604
5834 angles = -63.7 -66.0 -38.7 180
5835}
5836;
5837
5838data_comp_ASP
5839loop_
5840 _chem_comp_atom.comp_id
5841 _chem_comp_atom.atom_id
5842 _chem_comp_atom.type_symbol
5843 _chem_comp_atom.type_energy
5844 _chem_comp_atom.partial_charge
5845 ASP N N NH1 -0.204
5846 ASP H H HNH1 0.204
5847 ASP CA C CH1 0.058
5848 ASP HA H HCH1 0.046
5849 ASP CB C CH2 -0.059
5850 ASP HB1 H HCH2 0.042
5851 ASP HB2 H HCH2 0.042
5852 ASP CG C C 0.207
5853 ASP OD1 O OC -0.616
5854 ASP OD2 O OC -0.616
5855 ASP C C C 0.318
5856 ASP O O O -0.422
5857
5858loop_
5859 _chem_comp_tree.comp_id
5860 _chem_comp_tree.atom_id
5861 _chem_comp_tree.atom_back
5862 _chem_comp_tree.atom_forward
5863 _chem_comp_tree.connect_type
5864 ASP N n/a CA START
5865 ASP H N . .
5866 ASP CA N C .
5867 ASP HA CA . .
5868 ASP CB CA CG .
5869 ASP HB1 CB . .
5870 ASP HB2 CB . .
5871 ASP CG CB OD2 .
5872 ASP OD1 CG . .
5873 ASP OD2 CG . .
5874 ASP C CA . END
5875 ASP O C . .
5876
5877loop_
5878 _chem_comp_bond.comp_id
5879 _chem_comp_bond.atom_id_1
5880 _chem_comp_bond.atom_id_2
5881 _chem_comp_bond.type
5882 _chem_comp_bond.value_dist
5883 _chem_comp_bond.value_dist_esd
5884 _chem_comp_bond.value_dist_neutron
5885 ASP N H coval 0.860 0.020 1.020
5886 ASP N CA coval 1.458 0.019 1.458
5887 ASP CA HA coval 0.970 0.020 1.090
5888 ASP CA CB coval 1.530 0.020 1.530
5889 ASP CB HB1 coval 0.970 0.020 1.090
5890 ASP CB HB2 coval 0.970 0.020 1.090
5891 ASP CB CG coval 1.516 0.025 1.516
5892 ASP CG OD1 coval 1.249 0.019 1.249
5893 ASP CG OD2 coval 1.249 0.019 1.249
5894 ASP CA C coval 1.525 0.021 1.525
5895 ASP C O coval 1.231 0.020 1.231
5896
5897loop_
5898 _chem_comp_angle.comp_id
5899 _chem_comp_angle.atom_id_1
5900 _chem_comp_angle.atom_id_2
5901 _chem_comp_angle.atom_id_3
5902 _chem_comp_angle.value_angle
5903 _chem_comp_angle.value_angle_esd
5904 ASP H N CA 114.000 3.000
5905 ASP HA CA CB 109.000 3.000
5906 ASP CB CA C 110.100 1.900
5907 ASP HA CA C 109.000 3.000
5908 ASP N CA HA 110.000 3.000
5909 ASP N CA CB 110.500 1.700
5910 ASP HB1 CB HB2 110.000 3.000
5911 ASP HB2 CB CG 108.000 3.000
5912 ASP HB1 CB CG 108.000 3.000
5913 ASP CA CB HB1 109.000 3.000
5914 ASP CA CB HB2 109.000 3.000
5915 ASP CA CB CG 112.600 1.000
5916 ASP OD1 CG OD2 122.900 2.400
5917 ASP CB CG OD1 118.400 2.300
5918 ASP CB CG OD2 118.400 2.300
5919 ASP N CA C 111.000 2.800
5920 ASP CA C O 120.800 1.700
5921
5922loop_
5923 _chem_comp_tor.comp_id
5924 _chem_comp_tor.id
5925 _chem_comp_tor.atom_id_1
5926 _chem_comp_tor.atom_id_2
5927 _chem_comp_tor.atom_id_3
5928 _chem_comp_tor.atom_id_4
5929 _chem_comp_tor.value_angle
5930 _chem_comp_tor.alt_value_angle
5931 _chem_comp_tor.value_angle_esd
5932 _chem_comp_tor.period
5933 ASP chi1 N CA CB CG 180.000 . 15.000 3
5934 ASP chi2 CA CB CG OD1 90.000 30,140,-150,-30 20.000 2
5935
5936loop_
5937 _chem_comp_chir.comp_id
5938 _chem_comp_chir.id
5939 _chem_comp_chir.atom_id_centre
5940 _chem_comp_chir.atom_id_1
5941 _chem_comp_chir.atom_id_2
5942 _chem_comp_chir.atom_id_3
5943 _chem_comp_chir.volume_sign
5944 ASP chir_01 CA N CB C negativ
5945
5946loop_
5947 _chem_comp_plane_atom.comp_id
5948 _chem_comp_plane_atom.plane_id
5949 _chem_comp_plane_atom.atom_id
5950 _chem_comp_plane_atom.dist_esd
5951 ASP plan CG 0.020
5952 ASP plan CB 0.020
5953 ASP plan OD1 0.020
5954 ASP plan OD2 0.020
5955
5956loop_
5957 _chem_comp_rotamer_info.comp_id
5958 _chem_comp_rotamer_info.phil_str
5959 ASP
5960;
5961tor_ids = chi1 chi2
5962tor_atom_ids = chi1 N CA CB CG
5963tor_atom_ids = chi2 CA CB CG OD1
5964atom_ids_not_handled = HD1 HD2
5965rotamer {
5966 id = p0
5967 frequency = 0.1630
5968 angles = 62.9 -2.1
5969}
5970rotamer {
5971 id = t70
5972 frequency = 0.0830
5973 angles = -174.2 74.2
5974}
5975rotamer {
5976 id = t0
5977 frequency = 0.2364
5978 angles = -171.5 -1.7
5979}
5980rotamer {
5981 id = m-30
5982 frequency = 0.5146
5983 angles = -68.8 -29.2
5984}
5985;
5986
5987data_comp_CYS
5988loop_
5989 _chem_comp_atom.comp_id
5990 _chem_comp_atom.atom_id
5991 _chem_comp_atom.type_symbol
5992 _chem_comp_atom.type_energy
5993 _chem_comp_atom.partial_charge
5994 CYS N N NH1 -0.204
5995 CYS H H HNH1 0.204
5996 CYS CA C CH1 0.058
5997 CYS HA H HCH1 0.046
5998 CYS CB C CH2 -0.096
5999 CYS HB1 H HCH2 0.046
6000 CYS HB2 H HCH2 0.058
6001 CYS SG S S 0.004
6002 CYS HG H H 0.000
6003 CYS C C C 0.318
6004 CYS O O O -0.422
6005
6006loop_
6007 _chem_comp_tree.comp_id
6008 _chem_comp_tree.atom_id
6009 _chem_comp_tree.atom_back
6010 _chem_comp_tree.atom_forward
6011 _chem_comp_tree.connect_type
6012 CYS N n/a CA START
6013 CYS H N . .
6014 CYS CA N C .
6015 CYS HA CA . .
6016 CYS CB CA SG .
6017 CYS HB1 CB . .
6018 CYS HB2 CB . .
6019 CYS SG CB . .
6020 CYS HG SG . .
6021 CYS C CA . END
6022 CYS O C . .
6023
6024loop_
6025 _chem_comp_bond.comp_id
6026 _chem_comp_bond.atom_id_1
6027 _chem_comp_bond.atom_id_2
6028 _chem_comp_bond.type
6029 _chem_comp_bond.value_dist
6030 _chem_comp_bond.value_dist_esd
6031 _chem_comp_bond.value_dist_neutron
6032 CYS N H coval 0.860 0.020 1.020
6033 CYS N CA coval 1.458 0.019 1.458
6034 CYS CA HA coval 0.970 0.020 1.090
6035 CYS CA CB coval 1.530 0.020 1.530
6036 CYS CB HB1 coval 0.970 0.020 1.090
6037 CYS CB HB2 coval 0.970 0.020 1.090
6038 CYS CB SG coval 1.808 0.033 1.808
6039 CYS HG SG coval 1.200 0.020 1.300
6040 CYS CA C coval 1.525 0.021 1.525
6041 CYS C O coval 1.231 0.020 1.231
6042
6043loop_
6044 _chem_comp_angle.comp_id
6045 _chem_comp_angle.atom_id_1
6046 _chem_comp_angle.atom_id_2
6047 _chem_comp_angle.atom_id_3
6048 _chem_comp_angle.value_angle
6049 _chem_comp_angle.value_angle_esd
6050 CYS H N CA 114.000 3.000
6051 CYS HA CA CB 109.000 3.000
6052 CYS CB CA C 110.100 1.900
6053 CYS HA CA C 109.000 3.000
6054 CYS N CA HA 110.000 3.000
6055 CYS N CA CB 110.500 1.700
6056 CYS HB1 CB HB2 110.000 3.000
6057 CYS HB2 CB SG 108.000 3.000
6058 CYS HB1 CB SG 108.000 3.000
6059 CYS CA CB HB1 109.000 3.000
6060 CYS CA CB HB2 109.000 3.000
6061 CYS CA CB SG 114.400 2.300
6062 CYS CB SG HG 109.000 5.000
6063 CYS N CA C 111.000 2.800
6064 CYS CA C O 120.800 1.700
6065
6066loop_
6067 _chem_comp_tor.comp_id
6068 _chem_comp_tor.id
6069 _chem_comp_tor.atom_id_1
6070 _chem_comp_tor.atom_id_2
6071 _chem_comp_tor.atom_id_3
6072 _chem_comp_tor.atom_id_4
6073 _chem_comp_tor.value_angle
6074 _chem_comp_tor.value_angle_esd
6075 _chem_comp_tor.period
6076 CYS chi1 N CA CB SG 180.000 15.000 3
6077 CYS chi2 CA CB SG HG 180.000 15.000 3
6078
6079loop_
6080 _chem_comp_chir.comp_id
6081 _chem_comp_chir.id
6082 _chem_comp_chir.atom_id_centre
6083 _chem_comp_chir.atom_id_1
6084 _chem_comp_chir.atom_id_2
6085 _chem_comp_chir.atom_id_3
6086 _chem_comp_chir.volume_sign
6087 CYS chir_01 CA N CB C negativ
6088
6089loop_
6090 _chem_comp_rotamer_info.comp_id
6091 _chem_comp_rotamer_info.phil_str
6092 CYS
6093;
6094tor_ids = chi1 chi2
6095tor_atom_ids = chi1 N CA CB SG
6096rotamer {
6097 id = p
6098 frequency = 0.1767
6099 angles = 64.5 180
6100}
6101rotamer {
6102 id = t
6103 frequency = 0.2633
6104 angles = -177.6 180
6105}
6106rotamer {
6107 id = m
6108 frequency = 0.5573
6109 angles = -65.4 180
6110}
6111;
6112
6113data_comp_MET
6114loop_
6115 _chem_comp_atom.comp_id
6116 _chem_comp_atom.atom_id
6117 _chem_comp_atom.type_symbol
6118 _chem_comp_atom.type_energy
6119 _chem_comp_atom.partial_charge
6120 MET N N NH1 -0.204
6121 MET H H HNH1 0.204
6122 MET CA C CH1 0.058
6123 MET HA H HCH1 0.046
6124 MET CB C CH2 -0.076
6125 MET HB1 H HCH2 0.038
6126 MET HB2 H HCH2 0.038
6127 MET CG C CH2 -0.024
6128 MET HG1 H HCH2 0.041
6129 MET HG2 H HCH2 0.041
6130 MET SD S S -0.058
6131 MET CE C CH3 -0.150
6132 MET HE1 H HCH3 0.050
6133 MET HE2 H HCH3 0.050
6134 MET HE3 H HCH3 0.050
6135 MET C C C 0.318
6136 MET O O O -0.422
6137
6138loop_
6139 _chem_comp_tree.comp_id
6140 _chem_comp_tree.atom_id
6141 _chem_comp_tree.atom_back
6142 _chem_comp_tree.atom_forward
6143 _chem_comp_tree.connect_type
6144 MET N n/a CA START
6145 MET H N . .
6146 MET CA N C .
6147 MET HA CA . .
6148 MET CB CA CG .
6149 MET HB1 CB . .
6150 MET HB2 CB . .
6151 MET CG CB SD .
6152 MET HG1 CG . .
6153 MET HG2 CG . .
6154 MET SD CG CE .
6155 MET CE SD HE3 .
6156 MET HE1 CE . .
6157 MET HE2 CE . .
6158 MET HE3 CE . .
6159 MET C CA . END
6160 MET O C . .
6161
6162loop_
6163 _chem_comp_bond.comp_id
6164 _chem_comp_bond.atom_id_1
6165 _chem_comp_bond.atom_id_2
6166 _chem_comp_bond.type
6167 _chem_comp_bond.value_dist
6168 _chem_comp_bond.value_dist_esd
6169 _chem_comp_bond.value_dist_neutron
6170 MET N H coval 0.860 0.020 1.020
6171 MET N CA coval 1.458 0.019 1.458
6172 MET CA HA coval 0.970 0.020 1.090
6173 MET CA CB coval 1.530 0.020 1.530
6174 MET CB HB1 coval 0.970 0.020 1.090
6175 MET CB HB2 coval 0.970 0.020 1.090
6176 MET CB CG coval 1.520 0.030 1.520
6177 MET CG HG1 coval 0.970 0.020 1.090
6178 MET CG HG2 coval 0.970 0.020 1.090
6179 MET CG SD coval 1.803 0.025 1.803
6180 MET SD CE coval 1.791 0.025 1.791
6181 MET CE HE1 coval 0.970 0.020 1.090
6182 MET CE HE2 coval 0.970 0.020 1.090
6183 MET CE HE3 coval 0.970 0.020 1.090
6184 MET CA C coval 1.525 0.021 1.525
6185 MET C O coval 1.231 0.020 1.231
6186
6187loop_
6188 _chem_comp_angle.comp_id
6189 _chem_comp_angle.atom_id_1
6190 _chem_comp_angle.atom_id_2
6191 _chem_comp_angle.atom_id_3
6192 _chem_comp_angle.value_angle
6193 _chem_comp_angle.value_angle_esd
6194 MET H N CA 114.000 3.000
6195 MET HA CA CB 109.000 3.000
6196 MET CB CA C 110.100 1.900
6197 MET HA CA C 110.000 3.000
6198 MET N CA HA 110.000 3.000
6199 MET N CA CB 110.500 1.700
6200 MET HB1 CB HB2 110.000 3.000
6201 MET HB2 CB CG 108.000 3.000
6202 MET HB1 CB CG 108.000 3.000
6203 MET CA CB HB1 109.000 3.000
6204 MET CA CB HB2 109.000 3.000
6205 MET CA CB CG 114.100 2.000
6206 MET HG1 CG HG2 110.000 3.000
6207 MET HG2 CG SD 108.000 3.000
6208 MET HG1 CG SD 108.000 3.000
6209 MET CB CG HG1 109.000 3.000
6210 MET CB CG HG2 109.000 3.000
6211 MET CB CG SD 112.700 3.000
6212 MET CG SD CE 100.900 2.200
6213 MET HE1 CE HE2 110.000 3.000
6214 MET HE2 CE HE3 110.000 3.000
6215 MET HE1 CE HE3 110.000 3.000
6216 MET SD CE HE1 109.000 3.000
6217 MET SD CE HE2 109.000 3.000
6218 MET SD CE HE3 109.000 3.000
6219 MET N CA C 111.000 2.800
6220 MET CA C O 120.800 1.700
6221
6222loop_
6223 _chem_comp_tor.comp_id
6224 _chem_comp_tor.id
6225 _chem_comp_tor.atom_id_1
6226 _chem_comp_tor.atom_id_2
6227 _chem_comp_tor.atom_id_3
6228 _chem_comp_tor.atom_id_4
6229 _chem_comp_tor.value_angle
6230 _chem_comp_tor.value_angle_esd
6231 _chem_comp_tor.period
6232 MET chi1 N CA CB CG 180.000 15.000 3
6233 MET chi2 CA CB CG SD 180.000 15.000 3
6234 MET chi3 CB CG SD CE 180.000 15.000 3
6235 MET hh CG SD CE HE3 60.000 30.000 3
6236
6237loop_
6238 _chem_comp_chir.comp_id
6239 _chem_comp_chir.id
6240 _chem_comp_chir.atom_id_centre
6241 _chem_comp_chir.atom_id_1
6242 _chem_comp_chir.atom_id_2
6243 _chem_comp_chir.atom_id_3
6244 _chem_comp_chir.volume_sign
6245 MET chir_01 CA N CB C negativ
6246
6247loop_
6248 _chem_comp_rotamer_info.comp_id
6249 _chem_comp_rotamer_info.phil_str
6250 MET
6251;
6252tor_ids = chi1 chi2 chi3 hh
6253tor_atom_ids = chi1 N CA CB CG
6254tor_atom_ids = chi2 CA CB CG SD
6255tor_atom_ids = chi3 CB CG SD CE
6256rotamer {
6257 id = pmt
6258 frequency_annotation = "<1%"
6259 frequency = 0.0004
6260 angles = 71.3 -74.7 -162.3 60
6261}
6262rotamer {
6263 id = ptm
6264 frequency = 0.0227
6265 angles = 64.9 179.4 -72.1 60
6266}
6267rotamer {
6268 id = ppp
6269 frequency_annotation = "<1%"
6270 frequency = 0.0029
6271 angles = 61.2 79.0 70.7 60
6272}
6273rotamer {
6274 id = pmm
6275 frequency_annotation = "<1%"
6276 frequency = 0.0024
6277 angles = 72.6 -68.7 -68.9 60
6278}
6279rotamer {
6280 id = ptt
6281 frequency = 0.0155
6282 angles = 65.4 -178.2 179.4 60
6283}
6284rotamer {
6285 id = ptp
6286 frequency = 0.0246
6287 angles = 64.5 -176.4 73.2 60
6288}
6289rotamer {
6290 id = pp-130
6291 frequency_annotation = "<1%"
6292 frequency = 0.0015
6293 angles = 64.3 82.3 -154.2 60
6294}
6295rotamer {
6296 id = ttp
6297 frequency = 0.0745
6298 angles = -177.8 179.1 71.8 60
6299}
6300rotamer {
6301 id = ttt
6302 frequency = 0.0340
6303 angles = -176.7 176.8 176.5 60
6304}
6305rotamer {
6306 id = ttm
6307 frequency = 0.0654
6308 angles = -175.0 179.6 -71.9 60
6309}
6310rotamer {
6311 id = tpp
6312 frequency = 0.0669
6313 angles = -175.0 63.6 72.4 60
6314}
6315rotamer {
6316 id = tmt
6317 frequency_annotation = "<1%"
6318 frequency = 0.0020
6319 angles = -179.1 -85.9 173.7 60
6320}
6321rotamer {
6322 id = tmm
6323 frequency = 0.0165
6324 angles = -177.3 -81.7 -72.2 60
6325}
6326rotamer {
6327 id = tpt
6328 frequency = 0.0237
6329 angles = -173.5 65.8 -156.3 60
6330}
6331rotamer {
6332 id = mmt
6333 frequency = 0.0362
6334 angles = -65.0 -63.8 172.2 60
6335}
6336rotamer {
6337 id = mpm
6338 frequency_annotation = "<1%"
6339 frequency = 0.0008
6340 angles = -77.2 64.0 -101.8 60
6341}
6342rotamer {
6343 id = mmp
6344 frequency = 0.0306
6345 angles = -65.2 -61.6 102.2 60
6346}
6347rotamer {
6348 id = mmm
6349 frequency = 0.1992
6350 angles = -65.6 -61.0 -69.2 60
6351}
6352rotamer {
6353 id = mpt
6354 frequency_annotation = "<1%"
6355 frequency = 0.0020
6356 angles = -69.6 74.0 167.4 60
6357}
6358rotamer {
6359 id = mpp
6360 frequency_annotation = "<1%"
6361 frequency = 0.0044
6362 angles = -76.6 73.2 74.0 60
6363}
6364rotamer {
6365 id = mtp
6366 frequency = 0.1694
6367 angles = -66.6 177.1 70.5 60
6368}
6369rotamer {
6370 id = mtt
6371 frequency = 0.0916
6372 angles = -67.2 179.7 -176.8 60
6373}
6374rotamer {
6375 id = mtm
6376 frequency = 0.1097
6377 angles = -66.4 -177.8 -74.0 60
6378}
6379;
6380
6381data_comp_PHE
6382loop_
6383 _chem_comp_atom.comp_id
6384 _chem_comp_atom.atom_id
6385 _chem_comp_atom.type_symbol
6386 _chem_comp_atom.type_energy
6387 _chem_comp_atom.partial_charge
6388 PHE N N NH1 -0.204
6389 PHE H H HNH1 0.204
6390 PHE CA C CH1 0.058
6391 PHE HA H HCH1 0.046
6392 PHE CB C CH2 -0.134
6393 PHE HB1 H HCH2 0.067
6394 PHE HB2 H HCH2 0.067
6395 PHE CG C CR6 -0.037
6396 PHE CD1 C CR16 -0.090
6397 PHE HD1 H HCR6 0.053
6398 PHE CE1 C CR16 -0.053
6399 PHE HE1 H HCR6 0.053
6400 PHE CZ C CR16 -0.053
6401 PHE HZ H HCR6 0.053
6402 PHE CE2 C CR16 -0.053
6403 PHE HE2 H HCR6 0.053
6404 PHE CD2 C CR16 -0.053
6405 PHE HD2 H HCR6 0.053
6406 PHE C C C 0.318
6407 PHE O O O -0.422
6408
6409loop_
6410 _chem_comp_tree.comp_id
6411 _chem_comp_tree.atom_id
6412 _chem_comp_tree.atom_back
6413 _chem_comp_tree.atom_forward
6414 _chem_comp_tree.connect_type
6415 PHE N n/a CA START
6416 PHE H N . .
6417 PHE CA N C .
6418 PHE HA CA . .
6419 PHE CB CA CG .
6420 PHE HB1 CB . .
6421 PHE HB2 CB . .
6422 PHE CG CB CD1 .
6423 PHE CD1 CG CE1 .
6424 PHE HD1 CD1 . .
6425 PHE CE1 CD1 CZ .
6426 PHE HE1 CE1 . .
6427 PHE CZ CE1 CE2 .
6428 PHE HZ CZ . .
6429 PHE CE2 CZ CD2 .
6430 PHE HE2 CE2 . .
6431 PHE CD2 CE2 HD2 .
6432 PHE HD2 CD2 . .
6433 PHE C CA . END
6434 PHE O C . .
6435 PHE CD2 CG . ADD
6436
6437loop_
6438 _chem_comp_bond.comp_id
6439 _chem_comp_bond.atom_id_1
6440 _chem_comp_bond.atom_id_2
6441 _chem_comp_bond.type
6442 _chem_comp_bond.value_dist
6443 _chem_comp_bond.value_dist_esd
6444 _chem_comp_bond.value_dist_neutron
6445 PHE N H coval 0.860 0.020 1.020
6446 PHE N CA coval 1.458 0.019 1.458
6447 PHE CA HA coval 0.970 0.020 1.090
6448 PHE CA CB coval 1.530 0.020 1.530
6449 PHE CB HB1 coval 0.970 0.020 1.090
6450 PHE CB HB2 coval 0.970 0.020 1.090
6451 PHE CB CG coval 1.502 0.023 1.502
6452 PHE CG CD2 coval 1.384 0.021 1.384
6453 PHE CG CD1 coval 1.384 0.021 1.384
6454 PHE CD1 HD1 coval 0.930 0.020 1.080
6455 PHE CD1 CE1 coval 1.382 0.030 1.382
6456 PHE CE1 HE1 coval 0.930 0.020 1.080
6457 PHE CE1 CZ coval 1.382 0.030 1.382
6458 PHE CZ HZ coval 0.930 0.020 1.080
6459 PHE CZ CE2 coval 1.382 0.030 1.382
6460 PHE CE2 HE2 coval 0.930 0.020 1.080
6461 PHE CE2 CD2 coval 1.382 0.030 1.382
6462 PHE CD2 HD2 coval 0.930 0.020 1.080
6463 PHE CA C coval 1.525 0.021 1.525
6464 PHE C O coval 1.231 0.020 1.231
6465
6466loop_
6467 _chem_comp_angle.comp_id
6468 _chem_comp_angle.atom_id_1
6469 _chem_comp_angle.atom_id_2
6470 _chem_comp_angle.atom_id_3
6471 _chem_comp_angle.value_angle
6472 _chem_comp_angle.value_angle_esd
6473 PHE H N CA 114.000 3.000
6474 PHE HA CA CB 109.000 3.000
6475 PHE CB CA C 110.100 1.900
6476 PHE HA CA C 109.000 3.000
6477 PHE N CA HA 110.000 3.000
6478 PHE N CA CB 110.500 1.700
6479 PHE HB1 CB HB2 110.000 3.000
6480 PHE HB2 CB CG 108.000 3.000
6481 PHE HB1 CB CG 108.000 3.000
6482 PHE CA CB HB1 109.000 3.000
6483 PHE CA CB HB2 109.000 3.000
6484 PHE CA CB CG 113.800 1.000
6485 PHE CB CG CD2 120.700 1.700
6486 PHE CD1 CG CD2 118.600 1.500
6487 PHE CB CG CD1 120.700 1.700
6488 PHE HD1 CD1 CE1 119.650 3.000
6489 PHE CG CD1 HD1 119.650 3.000
6490 PHE CG CD1 CE1 120.700 1.700
6491 PHE CG CD2 HD2 119.650 3.000
6492 PHE CE2 CD2 HD2 119.650 3.000
6493 PHE CG CD2 CE2 120.700 1.700
6494 PHE HE1 CE1 CZ 120.000 3.000
6495 PHE CD1 CE1 HE1 120.000 3.000
6496 PHE CD1 CE1 CZ 120.000 1.800
6497 PHE HZ CZ CE2 120.000 3.000
6498 PHE CE1 CZ HZ 120.000 3.000
6499 PHE CE1 CZ CE2 120.000 1.800
6500 PHE HE2 CE2 CD2 120.000 3.000
6501 PHE CZ CE2 HE2 120.000 3.000
6502 PHE CZ CE2 CD2 120.000 1.800
6503 PHE N CA C 111.000 2.800
6504 PHE CA C O 120.800 1.700
6505
6506loop_
6507 _chem_comp_tor.comp_id
6508 _chem_comp_tor.id
6509 _chem_comp_tor.atom_id_1
6510 _chem_comp_tor.atom_id_2
6511 _chem_comp_tor.atom_id_3
6512 _chem_comp_tor.atom_id_4
6513 _chem_comp_tor.value_angle
6514 _chem_comp_tor.alt_value_angle
6515 _chem_comp_tor.value_angle_esd
6516 _chem_comp_tor.period
6517 PHE chi1 N CA CB CG 180.000 . 15.000 3
6518 PHE chi2 CA CB CG CD1 90.000 160,-20 20.000 2
6519 PHE CONST_01 CB CG CD1 CE1 180.000 . 0.000 0
6520 PHE CONST_02 CG CD1 CE1 CZ 0.000 . 0.000 0
6521 PHE CONST_03 CD1 CE1 CZ CE2 0.000 . 0.000 0
6522 PHE CONST_04 CE1 CZ CE2 CD2 0.000 . 0.000 0
6523 PHE CONST_05 CZ CE2 CD2 CG 0.000 . 0.000 0
6524 PHE CONST_06 HD1 CD1 CG CD2 180.000 . 5.000 0
6525 PHE CONST_07 HD2 CD2 CG CD1 180.000 . 5.000 0
6526 PHE CONST_08 HE1 CE1 CD1 CG 180.000 . 5.000 0
6527 PHE CONST_09 HE2 CE2 CD2 CG 180.000 . 5.000 0
6528 PHE CONST_10 HZ CZ CE1 CD1 180.000 . 5.000 0
6529
6530loop_
6531 _chem_comp_chir.comp_id
6532 _chem_comp_chir.id
6533 _chem_comp_chir.atom_id_centre
6534 _chem_comp_chir.atom_id_1
6535 _chem_comp_chir.atom_id_2
6536 _chem_comp_chir.atom_id_3
6537 _chem_comp_chir.volume_sign
6538 PHE chir_01 CA N CB C negativ
6539
6540loop_
6541 _chem_comp_plane_atom.comp_id
6542 _chem_comp_plane_atom.plane_id
6543 _chem_comp_plane_atom.atom_id
6544 _chem_comp_plane_atom.dist_esd
6545 PHE plan CB 0.020
6546 PHE plan CG 0.020
6547 PHE plan CD1 0.020
6548 PHE plan CE1 0.020
6549 PHE plan CZ 0.020
6550 PHE plan CE2 0.020
6551 PHE plan CD2 0.020
6552 PHE plan HD1 0.020
6553 PHE plan HE1 0.020
6554 PHE plan HZ 0.020
6555 PHE plan HE2 0.020
6556 PHE plan HD2 0.020
6557
6558loop_
6559 _chem_comp_rotamer_info.comp_id
6560 _chem_comp_rotamer_info.phil_str
6561 PHE
6562;
6563tor_ids = chi1 chi2
6564tor_atom_ids = chi1 N CA CB CG
6565tor_atom_ids = chi2 CA CB CG CD1
6566rotamer {
6567 id = p90
6568 frequency = 0.1119
6569 angles = 63.6 -89.7
6570}
6571rotamer {
6572 id = t80
6573 frequency = 0.3429
6574 angles = -178.3 75.8
6575}
6576rotamer {
6577 id = m-10
6578 frequency = 0.0688
6579 angles = -68.1 -14.7
6580}
6581rotamer {
6582 id = m-80
6583 frequency = 0.4735
6584 angles = -66.8 -80.6
6585}
6586;
6587
6588data_comp_K
6589loop_
6590 _chem_comp_atom.comp_id
6591 _chem_comp_atom.atom_id
6592 _chem_comp_atom.type_symbol
6593 _chem_comp_atom.type_energy
6594 _chem_comp_atom.partial_charge
6595 K K K K 0.000
6596
6597loop_
6598 _chem_comp_tree.comp_id
6599 _chem_comp_tree.atom_id
6600 _chem_comp_tree.atom_back
6601 _chem_comp_tree.atom_forward
6602 _chem_comp_tree.connect_type
6603 K K n/a . END
6604
6605data_comp_HOH
6606loop_
6607 _chem_comp_atom.comp_id
6608 _chem_comp_atom.atom_id
6609 _chem_comp_atom.type_symbol
6610 _chem_comp_atom.type_energy
6611 _chem_comp_atom.partial_charge
6612 HOH O O OH2 -0.408
6613 HOH H1 H HOH2 0.204
6614 HOH H2 H HOH2 0.204
6615
6616loop_
6617 _chem_comp_tree.comp_id
6618 _chem_comp_tree.atom_id
6619 _chem_comp_tree.atom_back
6620 _chem_comp_tree.atom_forward
6621 _chem_comp_tree.connect_type
6622 HOH O n/a . END
6623 HOH H1 O . .
6624 HOH H2 O . .
6625
6626loop_
6627 _chem_comp_bond.comp_id
6628 _chem_comp_bond.atom_id_1
6629 _chem_comp_bond.atom_id_2
6630 _chem_comp_bond.type
6631 _chem_comp_bond.value_dist
6632 _chem_comp_bond.value_dist_esd
6633 _chem_comp_bond.value_dist_neutron
6634 HOH O H1 coval 0.840 0.020 0.950
6635 HOH O H2 coval 0.840 0.020 0.950
6636
6637loop_
6638 _chem_comp_angle.comp_id
6639 _chem_comp_angle.atom_id_1
6640 _chem_comp_angle.atom_id_2
6641 _chem_comp_angle.atom_id_3
6642 _chem_comp_angle.value_angle
6643 _chem_comp_angle.value_angle_esd
6644 HOH H1 O H2 106.800 3.000
6645
6646data_link_SS
6647loop_
6648 _chem_link_bond.link_id
6649 _chem_link_bond.atom_1_comp_id
6650 _chem_link_bond.atom_id_1
6651 _chem_link_bond.atom_2_comp_id
6652 _chem_link_bond.atom_id_2
6653 _chem_link_bond.type
6654 _chem_link_bond.value_dist
6655 _chem_link_bond.value_dist_esd
6656 SS 1 SG 2 SG single 2.031 0.020
6657
6658