Ticket #284: 1bl8_refine_001.cif

File 1bl8_refine_001.cif, 391.2 KB (added by Tom Goddard, 10 years ago)

1bl8.pdb refined with phenix.refine with cif output, no sequence table

Line 
1data_1bl8_refine
2_cell.length_c 112.040
3_cell.angle_beta 124.630
4_cell.volume 818360.479
5_cell.length_a 128.780
6_cell.length_b 68.930
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.ls_R_factor_obs 0.294869148434
21_refine.pdbx_stereochemistry_target_values 'GeoStd + Monomer Library + CDL v1.2'
22_refine.ls_number_reflns_R_free 1264
23_refine.ls_percent_reflns_obs 93.3282208589
24_refine.ls_R_factor_R_work 0.294256203005
25_refine.pdbx_solvent_shrinkage_radii 0.9
26_refine.ls_d_res_high 3.20112562448
27_refine.B_iso_mean 98.0504072238
28_refine.pdbx_ls_sigma_F 1.37323945507
29_refine.ls_number_reflns_R_work 10906
30_refine.ls_d_res_low 9.98625483448
31_refine.solvent_model_details 'FLAT BULK SOLVENT MODEL'
32_refine.ls_R_factor_R_free 0.299423238744
33_refine.ls_number_reflns_obs 12170
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 _atom_type.symbol
105 _atom_type.scat_dispersion_real
106 _atom_type.scat_dispersion_imag
107 _atom_type.scat_Cromer_Mann_a1
108 _atom_type.scat_Cromer_Mann_a2
109 _atom_type.scat_Cromer_Mann_b1
110 _atom_type.scat_Cromer_Mann_b2
111 _atom_type.scat_Cromer_Mann_c
112 _atom_type.scat_source
113 _atom_type.scat_dispersion_source
114 K . . 16.37977 2.54835 4.54127 84.28225 0.0
115;
1162-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
117Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
118;
119 .
120 S . . 9.55732 6.39887 1.23737 29.19336 0.0
121;
1222-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
123Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
124;
125 .
126 C . . 3.54356 2.42580 25.62398 1.50364 0.0
127;
1282-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
129Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
130;
131 .
132 O . . 7.96527 . 9.05267 . 0.0
133;
1341-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
135Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
136;
137 .
138 N . . 6.96715 . 11.43723 . 0.0
139;
1401-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD:
141Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
142;
143 .
144
145loop_
146 _atom_site.group_PDB
147 _atom_site.id
148 _atom_site.label_atom_id
149 _atom_site.label_alt_id
150 _atom_site.label_comp_id
151 _atom_site.auth_asym_id
152 _atom_site.auth_seq_id
153 _atom_site.pdbx_PDB_ins_code
154 _atom_site.Cartn_x
155 _atom_site.Cartn_y
156 _atom_site.Cartn_z
157 _atom_site.occupancy
158 _atom_site.B_iso_or_equiv
159 _atom_site.type_symbol
160 _atom_site.pdbx_formal_charge
161 _atom_site.label_asym_id
162 _atom_site.label_entity_id
163 _atom_site.label_seq_id
164 _atom_site.pdbx_PDB_model_num
165 ATOM 1 N . ALA A 23 ? 65.19100 22.03700 48.57600 1.000 181.62000 N ? A ? 1 1
166 ATOM 2 CA . ALA A 23 ? 66.43400 22.83800 48.37700 1.000 181.62000 C ? A ? 1 1
167 ATOM 3 C . ALA A 23 ? 66.14800 24.07500 47.53400 1.000 181.62000 C ? A ? 1 1
168 ATOM 4 O . ALA A 23 ? 65.32700 24.91600 47.90200 1.000 181.62000 O ? A ? 1 1
169 ATOM 5 CB . ALA A 23 ? 67.50300 21.98100 47.70200 1.000 74.09000 C ? A ? 1 1
170 ATOM 6 N . LEU A 24 ? 66.83700 24.17600 46.40100 1.000 163.39000 N ? A ? 2 1
171 ATOM 7 CA . LEU A 24 ? 66.66900 25.29600 45.48300 1.000 163.39000 C ? A ? 2 1
172 ATOM 8 C . LEU A 24 ? 67.32900 24.97500 44.14900 1.000 163.39000 C ? A ? 2 1
173 ATOM 9 O . LEU A 24 ? 66.65500 24.73500 43.15200 1.000 163.39000 O ? A ? 2 1
174 ATOM 10 CB . LEU A 24 ? 67.29300 26.56500 46.06800 1.000 126.45000 C ? A ? 2 1
175 ATOM 11 CG . LEU A 24 ? 67.14000 27.82700 45.21500 1.000 126.45000 C ? A ? 2 1
176 ATOM 12 CD1 . LEU A 24 ? 66.14000 28.76600 45.87000 1.000 126.45000 C ? A ? 2 1
177 ATOM 13 CD2 . LEU A 24 ? 68.48800 28.50700 45.05000 1.000 126.45000 C ? A ? 2 1
178 ATOM 14 N . HIS A 25 ? 68.65600 24.97300 44.14200 1.000 128.26000 N ? A ? 3 1
179 ATOM 15 CA . HIS A 25 ? 69.41600 24.67800 42.93900 1.000 128.26000 C ? A ? 3 1
180 ATOM 16 C . HIS A 25 ? 68.84300 23.45800 42.22700 1.000 128.26000 C ? A ? 3 1
181 ATOM 17 O . HIS A 25 ? 68.91100 23.35400 41.00700 1.000 128.26000 O ? A ? 3 1
182 ATOM 18 CB . HIS A 25 ? 70.88100 24.41600 43.30000 1.000 154.92000 C ? A ? 3 1
183 ATOM 19 CG . HIS A 25 ? 71.18800 22.97700 43.57300 1.000 154.92000 C ? A ? 3 1
184 ATOM 20 ND1 . HIS A 25 ? 71.88600 22.18400 42.68900 1.000 154.92000 N ? A ? 3 1
185 ATOM 21 CD2 . HIS A 25 ? 70.87700 22.18200 44.62500 1.000 154.92000 C ? A ? 3 1
186 ATOM 22 CE1 . HIS A 25 ? 71.99300 20.96300 43.18300 1.000 154.92000 C ? A ? 3 1
187 ATOM 23 NE2 . HIS A 25 ? 71.38800 20.93500 44.35600 1.000 154.92000 N ? A ? 3 1
188 ATOM 24 N . TRP A 26 ? 68.27100 22.54600 43.00500 1.000 87.09000 N ? A ? 4 1
189 ATOM 25 CA . TRP A 26 ? 67.70200 21.31100 42.47500 1.000 87.09000 C ? A ? 4 1
190 ATOM 26 C . TRP A 26 ? 66.18700 21.37800 42.33900 1.000 87.09000 C ? A ? 4 1
191 ATOM 27 O . TRP A 26 ? 65.57700 20.50800 41.71800 1.000 87.09000 O ? A ? 4 1
192 ATOM 28 CB . TRP A 26 ? 68.07200 20.14900 43.39800 1.000 178.34000 C ? A ? 4 1
193 ATOM 29 CG . TRP A 26 ? 68.43800 18.87600 42.70300 1.000 178.34000 C ? A ? 4 1
194 ATOM 30 CD1 . TRP A 26 ? 68.10800 17.61200 43.09600 1.000 178.34000 C ? A ? 4 1
195 ATOM 31 CD2 . TRP A 26 ? 69.23600 18.73400 41.52300 1.000 178.34000 C ? A ? 4 1
196 ATOM 32 NE1 . TRP A 26 ? 68.65200 16.68900 42.23700 1.000 178.34000 N ? A ? 4 1
197 ATOM 33 CE2 . TRP A 26 ? 69.35000 17.34900 41.26100 1.000 178.34000 C ? A ? 4 1
198 ATOM 34 CE3 . TRP A 26 ? 69.86700 19.63900 40.66000 1.000 178.34000 C ? A ? 4 1
199 ATOM 35 CZ2 . TRP A 26 ? 70.07100 16.84700 40.17100 1.000 178.34000 C ? A ? 4 1
200 ATOM 36 CZ3 . TRP A 26 ? 70.58500 19.14000 39.57300 1.000 178.34000 C ? A ? 4 1
201 ATOM 37 CH2 . TRP A 26 ? 70.68000 17.75500 39.34100 1.000 178.34000 C ? A ? 4 1
202 ATOM 38 N . ARG A 27 ? 65.58000 22.40600 42.92300 1.000 122.13000 N ? A ? 5 1
203 ATOM 39 CA . ARG A 27 ? 64.13200 22.55400 42.87100 1.000 122.13000 C ? A ? 5 1
204 ATOM 40 C . ARG A 27 ? 63.69800 23.77400 42.08200 1.000 122.13000 C ? A ? 5 1
205 ATOM 41 O . ARG A 27 ? 62.57100 23.83100 41.59700 1.000 122.13000 O ? A ? 5 1
206 ATOM 42 CB . ARG A 27 ? 63.55800 22.63500 44.28600 1.000 182.99000 C ? A ? 5 1
207 ATOM 43 N . ALA A 28 ? 64.58500 24.75600 41.96500 1.000 131.03000 N ? A ? 6 1
208 ATOM 44 CA . ALA A 28 ? 64.28100 25.97000 41.21600 1.000 131.03000 C ? A ? 6 1
209 ATOM 45 C . ALA A 28 ? 64.28800 25.62700 39.72900 1.000 131.03000 C ? A ? 6 1
210 ATOM 46 O . ALA A 28 ? 63.77500 26.38000 38.89800 1.000 131.03000 O ? A ? 6 1
211 ATOM 47 CB . ALA A 28 ? 65.31700 27.04700 41.51400 1.000 172.56000 C ? A ? 6 1
212 ATOM 48 N . ALA A 29 ? 64.87500 24.47700 39.41500 1.000 87.09000 N ? A ? 7 1
213 ATOM 49 CA . ALA A 29 ? 64.97000 23.99300 38.04800 1.000 87.09000 C ? A ? 7 1
214 ATOM 50 C . ALA A 29 ? 63.77400 23.11100 37.71600 1.000 87.09000 C ? A ? 7 1
215 ATOM 51 O . ALA A 29 ? 62.93300 23.47700 36.89600 1.000 87.09000 O ? A ? 7 1
216 ATOM 52 CB . ALA A 29 ? 66.26300 23.20800 37.86500 1.000 108.12000 C ? A ? 7 1
217 ATOM 53 N . GLY A 30 ? 63.70300 21.94900 38.35700 1.000 114.36000 N ? A ? 8 1
218 ATOM 54 CA . GLY A 30 ? 62.60000 21.04000 38.11700 1.000 114.36000 C ? A ? 8 1
219 ATOM 55 C . GLY A 30 ? 61.26400 21.75600 38.02200 1.000 114.36000 C ? A ? 8 1
220 ATOM 56 O . GLY A 30 ? 60.31900 21.23900 37.42900 1.000 114.36000 O ? A ? 8 1
221 ATOM 57 N . ALA A 31 ? 61.18100 22.95200 38.59800 1.000 137.97000 N ? A ? 9 1
222 ATOM 58 CA . ALA A 31 ? 59.94200 23.71800 38.56900 1.000 137.97000 C ? A ? 9 1
223 ATOM 59 C . ALA A 31 ? 59.89200 24.71300 37.42500 1.000 137.97000 C ? A ? 9 1
224 ATOM 60 O . ALA A 31 ? 58.84800 24.89100 36.80000 1.000 137.97000 O ? A ? 9 1
225 ATOM 61 CB . ALA A 31 ? 59.74800 24.44900 39.88300 1.000 156.87000 C ? A ? 9 1
226 ATOM 62 N . ALA A 32 ? 61.01500 25.37100 37.15900 1.000 132.90000 N ? A ? 10 1
227 ATOM 63 CA . ALA A 32 ? 61.07500 26.35900 36.09100 1.000 132.90000 C ? A ? 10 1
228 ATOM 64 C . ALA A 32 ? 60.58900 25.78200 34.78300 1.000 132.90000 C ? A ? 10 1
229 ATOM 65 O . ALA A 32 ? 59.84600 26.42500 34.05400 1.000 132.90000 O ? A ? 10 1
230 ATOM 66 CB . ALA A 32 ? 62.47900 26.86200 35.92000 1.000 168.03000 C ? A ? 10 1
231 ATOM 67 N . THR A 33 ? 61.02700 24.56900 34.47500 1.000 124.14000 N ? A ? 11 1
232 ATOM 68 CA . THR A 33 ? 60.60800 23.93700 33.23800 1.000 124.14000 C ? A ? 11 1
233 ATOM 69 C . THR A 33 ? 59.09000 24.01900 33.12900 1.000 124.14000 C ? A ? 11 1
234 ATOM 70 O . THR A 33 ? 58.56200 24.34000 32.06900 1.000 124.14000 O ? A ? 11 1
235 ATOM 71 CB . THR A 33 ? 61.04200 22.46800 33.17600 1.000 76.53000 C ? A ? 11 1
236 ATOM 72 OG1 . THR A 33 ? 60.14600 21.67100 33.95900 1.000 76.53000 O ? A ? 11 1
237 ATOM 73 CG2 . THR A 33 ? 62.46300 22.31000 33.69600 1.000 76.53000 C ? A ? 11 1
238 ATOM 74 N . VAL A 34 ? 58.38500 23.74800 34.22500 1.000 99.21000 N ? A ? 12 1
239 ATOM 75 CA . VAL A 34 ? 56.92900 23.82200 34.19900 1.000 99.21000 C ? A ? 12 1
240 ATOM 76 C . VAL A 34 ? 56.51300 25.23800 33.81400 1.000 99.21000 C ? A ? 12 1
241 ATOM 77 O . VAL A 34 ? 55.33300 25.52000 33.63300 1.000 99.21000 O ? A ? 12 1
242 ATOM 78 CB . VAL A 34 ? 56.29800 23.47100 35.56400 1.000 186.53000 C ? A ? 12 1
243 ATOM 79 CG1 . VAL A 34 ? 54.81400 23.19800 35.38200 1.000 186.53000 C ? A ? 12 1
244 ATOM 80 CG2 . VAL A 34 ? 56.97700 22.25200 36.16300 1.000 186.53000 C ? A ? 12 1
245 ATOM 81 N . LEU A 35 ? 57.49400 26.12600 33.69600 1.000 101.32000 N ? A ? 13 1
246 ATOM 82 CA . LEU A 35 ? 57.24900 27.51000 33.30700 1.000 101.32000 C ? A ? 13 1
247 ATOM 83 C . LEU A 35 ? 57.43400 27.62400 31.80000 1.000 101.32000 C ? A ? 13 1
248 ATOM 84 O . LEU A 35 ? 56.60000 28.20200 31.10800 1.000 101.32000 O ? A ? 13 1
249 ATOM 85 CB . LEU A 35 ? 58.22700 28.45300 34.01200 1.000 143.06000 C ? A ? 13 1
250 ATOM 86 CG . LEU A 35 ? 58.17400 28.42300 35.53700 1.000 143.06000 C ? A ? 13 1
251 ATOM 87 CD1 . LEU A 35 ? 59.41500 29.07900 36.12700 1.000 143.06000 C ? A ? 13 1
252 ATOM 88 CD2 . LEU A 35 ? 56.91800 29.13900 35.98900 1.000 143.06000 C ? A ? 13 1
253 ATOM 89 N . LEU A 36 ? 58.53100 27.06300 31.29800 1.000 118.05000 N ? A ? 14 1
254 ATOM 90 CA . LEU A 36 ? 58.82800 27.09400 29.87000 1.000 118.05000 C ? A ? 14 1
255 ATOM 91 C . LEU A 36 ? 57.69900 26.45400 29.07800 1.000 118.05000 C ? A ? 14 1
256 ATOM 92 O . LEU A 36 ? 57.26600 26.98700 28.05700 1.000 118.05000 O ? A ? 14 1
257 ATOM 93 CB . LEU A 36 ? 60.13100 26.35000 29.57400 1.000 121.26000 C ? A ? 14 1
258 ATOM 94 CG . LEU A 36 ? 60.39200 26.07300 28.09200 1.000 121.26000 C ? A ? 14 1
259 ATOM 95 CD1 . LEU A 36 ? 61.05400 27.28300 27.44900 1.000 121.26000 C ? A ? 14 1
260 ATOM 96 CD2 . LEU A 36 ? 61.26600 24.84000 27.95200 1.000 121.26000 C ? A ? 14 1
261 ATOM 97 N . VAL A 37 ? 57.23300 25.30400 29.55200 1.000 56.49000 N ? A ? 15 1
262 ATOM 98 CA . VAL A 37 ? 56.15300 24.58700 28.89200 1.000 56.49000 C ? A ? 15 1
263 ATOM 99 C . VAL A 37 ? 54.94100 25.48500 28.75300 1.000 56.49000 C ? A ? 15 1
264 ATOM 100 O . VAL A 37 ? 54.19200 25.37700 27.79200 1.000 56.49000 O ? A ? 15 1
265 ATOM 101 CB . VAL A 37 ? 55.75900 23.31300 29.67000 1.000 66.03000 C ? A ? 15 1
266 ATOM 102 CG1 . VAL A 37 ? 54.26800 23.30700 29.97400 1.000 66.03000 C ? A ? 15 1
267 ATOM 103 CG2 . VAL A 37 ? 56.13800 22.08900 28.85600 1.000 66.03000 C ? A ? 15 1
268 ATOM 104 N . ILE A 38 ? 54.73500 26.36300 29.72200 1.000 69.11000 N ? A ? 16 1
269 ATOM 105 CA . ILE A 38 ? 53.60900 27.27500 29.63800 1.000 69.11000 C ? A ? 16 1
270 ATOM 106 C . ILE A 38 ? 53.92500 28.22200 28.48500 1.000 69.11000 C ? A ? 16 1
271 ATOM 107 O . ILE A 38 ? 53.08900 28.44300 27.61200 1.000 69.11000 O ? A ? 16 1
272 ATOM 108 CB . ILE A 38 ? 53.42800 28.07300 30.95300 1.000 116.76000 C ? A ? 16 1
273 ATOM 109 CG1 . ILE A 38 ? 52.55500 27.27800 31.92800 1.000 116.76000 C ? A ? 16 1
274 ATOM 110 CG2 . ILE A 38 ? 52.76700 29.41900 30.67200 1.000 116.76000 C ? A ? 16 1
275 ATOM 111 CD1 . ILE A 38 ? 52.95300 25.82400 32.09000 1.000 116.76000 C ? A ? 16 1
276 ATOM 112 N . VAL A 39 ? 55.14800 28.75500 28.48300 1.000 75.86000 N ? A ? 17 1
277 ATOM 113 CA . VAL A 39 ? 55.60600 29.67400 27.44000 1.000 75.86000 C ? A ? 17 1
278 ATOM 114 C . VAL A 39 ? 55.32600 29.07700 26.07600 1.000 75.86000 C ? A ? 17 1
279 ATOM 115 O . VAL A 39 ? 54.79700 29.74400 25.19200 1.000 75.86000 O ? A ? 17 1
280 ATOM 116 CB . VAL A 39 ? 57.11600 29.93300 27.53900 1.000 140.44000 C ? A ? 17 1
281 ATOM 117 CG1 . VAL A 39 ? 57.58100 30.75900 26.34900 1.000 140.44000 C ? A ? 17 1
282 ATOM 118 CG2 . VAL A 39 ? 57.43100 30.64200 28.83800 1.000 140.44000 C ? A ? 17 1
283 ATOM 119 N . LEU A 40 ? 55.70600 27.81800 25.90800 1.000 56.44000 N ? A ? 18 1
284 ATOM 120 CA . LEU A 40 ? 55.46800 27.12900 24.65700 1.000 56.44000 C ? A ? 18 1
285 ATOM 121 C . LEU A 40 ? 53.99900 27.30400 24.31600 1.000 56.44000 C ? A ? 18 1
286 ATOM 122 O . LEU A 40 ? 53.64200 28.15400 23.50500 1.000 56.44000 O ? A ? 18 1
287 ATOM 123 CB . LEU A 40 ? 55.78500 25.64400 24.79500 1.000 25.87000 C ? A ? 18 1
288 ATOM 124 CG . LEU A 40 ? 57.25000 25.28300 25.05800 1.000 25.87000 C ? A ? 18 1
289 ATOM 125 CD1 . LEU A 40 ? 57.46700 23.81000 24.70800 1.000 25.87000 C ? A ? 18 1
290 ATOM 126 CD2 . LEU A 40 ? 58.18000 26.17700 24.24900 1.000 25.87000 C ? A ? 18 1
291 ATOM 127 N . LEU A 41 ? 53.14800 26.51000 24.95600 1.000 46.58000 N ? A ? 19 1
292 ATOM 128 CA . LEU A 41 ? 51.71000 26.57600 24.72300 1.000 46.58000 C ? A ? 19 1
293 ATOM 129 C . LEU A 41 ? 51.21700 28.01300 24.66900 1.000 46.58000 C ? A ? 19 1
294 ATOM 130 O . LEU A 41 ? 50.27800 28.31800 23.94300 1.000 46.58000 O ? A ? 19 1
295 ATOM 131 CB . LEU A 41 ? 50.95700 25.81100 25.81700 1.000 60.81000 C ? A ? 19 1
296 ATOM 132 CG . LEU A 41 ? 51.37100 24.35000 26.04200 1.000 60.81000 C ? A ? 19 1
297 ATOM 133 CD1 . LEU A 41 ? 50.15700 23.53900 26.44900 1.000 60.81000 C ? A ? 19 1
298 ATOM 134 CD2 . LEU A 41 ? 52.00500 23.76600 24.78100 1.000 60.81000 C ? A ? 19 1
299 ATOM 135 N . ALA A 42 ? 51.86000 28.89300 25.42800 1.000 102.07000 N ? A ? 20 1
300 ATOM 136 CA . ALA A 42 ? 51.48200 30.30100 25.45900 1.000 102.07000 C ? A ? 20 1
301 ATOM 137 C . ALA A 42 ? 51.83200 30.98900 24.14600 1.000 102.07000 C ? A ? 20 1
302 ATOM 138 O . ALA A 42 ? 50.99200 31.65000 23.53900 1.000 102.07000 O ? A ? 20 1
303 ATOM 139 CB . ALA A 42 ? 52.18000 31.00500 26.61500 1.000 201.16000 C ? A ? 20 1
304 ATOM 140 N . GLY A 43 ? 53.08100 30.83700 23.71700 1.000 121.73000 N ? A ? 21 1
305 ATOM 141 CA . GLY A 43 ? 53.51500 31.44800 22.47400 1.000 121.73000 C ? A ? 21 1
306 ATOM 142 C . GLY A 43 ? 52.84500 30.79600 21.28200 1.000 121.73000 C ? A ? 21 1
307 ATOM 143 O . GLY A 43 ? 52.51900 31.45900 20.29900 1.000 121.73000 O ? A ? 21 1
308 ATOM 144 N . SER A 44 ? 52.64000 29.48700 21.37500 1.000 75.75000 N ? A ? 22 1
309 ATOM 145 CA . SER A 44 ? 52.00200 28.72900 20.31100 1.000 75.75000 C ? A ? 22 1
310 ATOM 146 C . SER A 44 ? 50.67400 29.35200 19.92900 1.000 75.75000 C ? A ? 22 1
311 ATOM 147 O . SER A 44 ? 50.50400 29.84900 18.81900 1.000 75.75000 O ? A ? 22 1
312 ATOM 148 CB . SER A 44 ? 51.75800 27.29000 20.75900 1.000 69.48000 C ? A ? 22 1
313 ATOM 149 OG . SER A 44 ? 52.97800 26.59100 20.90100 1.000 69.48000 O ? A ? 22 1
314 ATOM 150 N . TYR A 45 ? 49.73400 29.32500 20.86300 1.000 96.48000 N ? A ? 23 1
315 ATOM 151 CA . TYR A 45 ? 48.40900 29.86600 20.62000 1.000 96.48000 C ? A ? 23 1
316 ATOM 152 C . TYR A 45 ? 48.34900 31.38100 20.72100 1.000 96.48000 C ? A ? 23 1
317 ATOM 153 O . TYR A 45 ? 47.34200 31.93800 21.15600 1.000 96.48000 O ? A ? 23 1
318 ATOM 154 CB . TYR A 45 ? 47.40600 29.24600 21.59200 1.000 207.41000 C ? A ? 23 1
319 ATOM 155 CG . TYR A 45 ? 47.29500 27.74100 21.48100 1.000 207.41000 C ? A ? 23 1
320 ATOM 156 CD1 . TYR A 45 ? 48.43500 26.93400 21.45200 1.000 207.41000 C ? A ? 23 1
321 ATOM 157 CD2 . TYR A 45 ? 46.04900 27.12100 21.42000 1.000 207.41000 C ? A ? 23 1
322 ATOM 158 CE1 . TYR A 45 ? 48.33500 25.54900 21.36600 1.000 207.41000 C ? A ? 23 1
323 ATOM 159 CE2 . TYR A 45 ? 45.93700 25.73500 21.33500 1.000 207.41000 C ? A ? 23 1
324 ATOM 160 CZ . TYR A 45 ? 47.08300 24.95600 21.30900 1.000 207.41000 C ? A ? 23 1
325 ATOM 161 OH . TYR A 45 ? 46.97100 23.58500 21.23500 1.000 207.41000 O ? A ? 23 1
326 ATOM 162 N . LEU A 46 ? 49.43200 32.04200 20.32600 1.000 79.98000 N ? A ? 24 1
327 ATOM 163 CA . LEU A 46 ? 49.49100 33.50200 20.34900 1.000 79.98000 C ? A ? 24 1
328 ATOM 164 C . LEU A 46 ? 50.18900 33.99700 19.09300 1.000 79.98000 C ? A ? 24 1
329 ATOM 165 O . LEU A 46 ? 49.84100 35.03900 18.54200 1.000 79.98000 O ? A ? 24 1
330 ATOM 166 CB . LEU A 46 ? 50.24100 34.01300 21.58600 1.000 119.83000 C ? A ? 24 1
331 ATOM 167 CG . LEU A 46 ? 49.88700 35.45000 21.99800 1.000 119.83000 C ? A ? 24 1
332 ATOM 168 CD1 . LEU A 46 ? 49.82400 35.54400 23.50900 1.000 119.83000 C ? A ? 24 1
333 ATOM 169 CD2 . LEU A 46 ? 50.91100 36.43000 21.44400 1.000 119.83000 C ? A ? 24 1
334 ATOM 170 N . ALA A 47 ? 51.18700 33.24600 18.64700 1.000 131.75000 N ? A ? 25 1
335 ATOM 171 CA . ALA A 47 ? 51.91000 33.60800 17.44000 1.000 131.75000 C ? A ? 25 1
336 ATOM 172 C . ALA A 47 ? 50.96600 33.36000 16.26900 1.000 131.75000 C ? A ? 25 1
337 ATOM 173 O . ALA A 47 ? 50.94900 34.11300 15.29200 1.000 131.75000 O ? A ? 25 1
338 ATOM 174 CB . ALA A 47 ? 53.16300 32.75600 17.30200 1.000 146.28000 C ? A ? 25 1
339 ATOM 175 N . VAL A 48 ? 50.17700 32.29700 16.38400 1.000 103.30000 N ? A ? 26 1
340 ATOM 176 CA . VAL A 48 ? 49.22000 31.94800 15.34800 1.000 103.30000 C ? A ? 26 1
341 ATOM 177 C . VAL A 48 ? 48.29600 33.13300 15.14300 1.000 103.30000 C ? A ? 26 1
342 ATOM 178 O . VAL A 48 ? 48.27500 33.72300 14.06800 1.000 103.30000 O ? A ? 26 1
343 ATOM 179 CB . VAL A 48 ? 48.37000 30.71100 15.73800 1.000 24.80000 C ? A ? 26 1
344 ATOM 180 CG1 . VAL A 48 ? 47.12100 30.63800 14.87900 1.000 24.80000 C ? A ? 26 1
345 ATOM 181 CG2 . VAL A 48 ? 49.19400 29.44000 15.57400 1.000 24.80000 C ? A ? 26 1
346 ATOM 182 N . LEU A 49 ? 47.54600 33.49000 16.18200 1.000 65.73000 N ? A ? 27 1
347 ATOM 183 CA . LEU A 49 ? 46.61500 34.61000 16.09400 1.000 65.73000 C ? A ? 27 1
348 ATOM 184 C . LEU A 49 ? 47.31500 35.92800 15.75900 1.000 65.73000 C ? A ? 27 1
349 ATOM 185 O . LEU A 49 ? 46.70400 36.99800 15.79500 1.000 65.73000 O ? A ? 27 1
350 ATOM 186 CB . LEU A 49 ? 45.82600 34.74900 17.39800 1.000 186.57000 C ? A ? 27 1
351 ATOM 187 CG . LEU A 49 ? 46.61800 34.83800 18.70100 1.000 186.57000 C ? A ? 27 1
352 ATOM 188 CD1 . LEU A 49 ? 46.86000 36.30000 19.04900 1.000 186.57000 C ? A ? 27 1
353 ATOM 189 CD2 . LEU A 49 ? 45.84700 34.14300 19.81500 1.000 186.57000 C ? A ? 27 1
354 ATOM 190 N . ALA A 50 ? 48.60000 35.84200 15.43100 1.000 70.81000 N ? A ? 28 1
355 ATOM 191 CA . ALA A 50 ? 49.38100 37.01600 15.07200 1.000 70.81000 C ? A ? 28 1
356 ATOM 192 C . ALA A 50 ? 49.78000 36.89200 13.61300 1.000 70.81000 C ? A ? 28 1
357 ATOM 193 O . ALA A 50 ? 50.04400 37.88800 12.94600 1.000 70.81000 O ? A ? 28 1
358 ATOM 194 CB . ALA A 50 ? 50.62200 37.11100 15.94600 1.000 91.45000 C ? A ? 28 1
359 ATOM 195 N . GLU A 51 ? 49.80700 35.65500 13.12300 1.000 140.74000 N ? A ? 29 1
360 ATOM 196 CA . GLU A 51 ? 50.17900 35.36700 11.74200 1.000 140.74000 C ? A ? 29 1
361 ATOM 197 C . GLU A 51 ? 49.01600 34.82500 10.90900 1.000 140.74000 C ? A ? 29 1
362 ATOM 198 O . GLU A 51 ? 48.95300 35.05300 9.70100 1.000 140.74000 O ? A ? 29 1
363 ATOM 199 CB . GLU A 51 ? 51.32000 34.34900 11.71600 1.000 44.54000 C ? A ? 29 1
364 ATOM 200 CG . GLU A 51 ? 52.53300 34.74900 12.52800 1.000 44.54000 C ? A ? 29 1
365 ATOM 201 CD . GLU A 51 ? 53.77700 34.90500 11.67400 1.000 44.54000 C ? A ? 29 1
366 ATOM 202 OE1 . GLU A 51 ? 54.28400 33.88100 11.14500 1.000 44.54000 O ? A ? 29 1
367 ATOM 203 OE2 . GLU A 51 ? 54.24100 36.05800 11.53700 1.000 44.54000 O ? A ? 29 1
368 ATOM 204 N . ARG A 52 ? 48.10800 34.10400 11.56400 1.000 136.11000 N ? A ? 30 1
369 ATOM 205 CA . ARG A 52 ? 46.94100 33.49200 10.92200 1.000 136.11000 C ? A ? 30 1
370 ATOM 206 C . ARG A 52 ? 46.40400 34.22200 9.69200 1.000 136.11000 C ? A ? 30 1
371 ATOM 207 O . ARG A 52 ? 46.02400 33.58500 8.70700 1.000 136.11000 O ? A ? 30 1
372 ATOM 208 CB . ARG A 52 ? 45.80800 33.32800 11.94200 1.000 184.01000 C ? A ? 30 1
373 ATOM 209 CG . ARG A 52 ? 44.54000 32.69800 11.37600 1.000 184.01000 C ? A ? 30 1
374 ATOM 210 CD . ARG A 52 ? 44.19300 31.39900 12.08500 1.000 184.01000 C ? A ? 30 1
375 ATOM 211 NE . ARG A 52 ? 43.98700 30.30400 11.14000 1.000 184.01000 N ? A ? 30 1
376 ATOM 212 CZ . ARG A 52 ? 43.73900 29.04600 11.49200 1.000 184.01000 C ? A ? 30 1
377 ATOM 213 NH1 . ARG A 52 ? 43.66500 28.71500 12.77600 1.000 184.01000 N ? A ? 30 1
378 ATOM 214 NH2 . ARG A 52 ? 43.56800 28.11700 10.55900 1.000 184.01000 N ? A ? 30 1
379 ATOM 215 N . GLY A 53 ? 46.36300 35.54900 9.74800 1.000 183.51000 N ? A ? 31 1
380 ATOM 216 CA . GLY A 53 ? 45.86300 36.31100 8.61700 1.000 183.51000 C ? A ? 31 1
381 ATOM 217 C . GLY A 53 ? 46.90700 37.23800 8.02900 1.000 183.51000 C ? A ? 31 1
382 ATOM 218 O . GLY A 53 ? 46.91000 38.43400 8.32100 1.000 183.51000 O ? A ? 31 1
383 ATOM 219 N . ALA A 54 ? 47.79000 36.69000 7.19600 1.000 129.60000 N ? A ? 32 1
384 ATOM 220 CA . ALA A 54 ? 48.84400 37.48500 6.57500 1.000 129.60000 C ? A ? 32 1
385 ATOM 221 C . ALA A 54 ? 49.76200 36.64800 5.67900 1.000 129.60000 C ? A ? 32 1
386 ATOM 222 O . ALA A 54 ? 49.70100 35.41600 5.68400 1.000 129.60000 O ? A ? 32 1
387 ATOM 223 CB . ALA A 54 ? 49.67200 38.17900 7.66100 1.000 75.72000 C ? A ? 32 1
388 ATOM 224 N . PRO A 55 ? 50.61300 37.32100 4.88100 1.000 51.61000 N ? A ? 33 1
389 ATOM 225 CA . PRO A 55 ? 51.58000 36.70800 3.95400 1.000 51.61000 C ? A ? 33 1
390 ATOM 226 C . PRO A 55 ? 52.57200 35.73600 4.61200 1.000 51.61000 C ? A ? 33 1
391 ATOM 227 O . PRO A 55 ? 53.52700 35.28200 3.98000 1.000 51.61000 O ? A ? 33 1
392 ATOM 228 CB . PRO A 55 ? 52.30700 37.91000 3.35400 1.000 74.93000 C ? A ? 33 1
393 ATOM 229 CG . PRO A 55 ? 51.36100 39.06300 3.53700 1.000 74.93000 C ? A ? 33 1
394 ATOM 230 CD . PRO A 55 ? 50.64500 38.79500 4.81200 1.000 74.93000 C ? A ? 33 1
395 ATOM 231 N . GLY A 56 ? 52.32800 35.41100 5.87600 1.000 60.75000 N ? A ? 34 1
396 ATOM 232 CA . GLY A 56 ? 53.22500 34.53600 6.60300 1.000 60.75000 C ? A ? 34 1
397 ATOM 233 C . GLY A 56 ? 53.02700 33.04800 6.45300 1.000 60.75000 C ? A ? 34 1
398 ATOM 234 O . GLY A 56 ? 51.97100 32.58200 6.03400 1.000 60.75000 O ? A ? 34 1
399 ATOM 235 N . ALA A 57 ? 54.07100 32.31200 6.83000 1.000 108.87000 N ? A ? 35 1
400 ATOM 236 CA . ALA A 57 ? 54.10100 30.85800 6.76600 1.000 108.87000 C ? A ? 35 1
401 ATOM 237 C . ALA A 57 ? 52.98900 30.19900 7.57500 1.000 108.87000 C ? A ? 35 1
402 ATOM 238 O . ALA A 57 ? 52.08800 30.86600 8.08700 1.000 108.87000 O ? A ? 35 1
403 ATOM 239 CB . ALA A 57 ? 55.46300 30.35000 7.23900 1.000 121.54000 C ? A ? 35 1
404 ATOM 240 N . GLN A 58 ? 53.07900 28.87800 7.68700 1.000 111.13000 N ? A ? 36 1
405 ATOM 241 CA . GLN A 58 ? 52.09400 28.06800 8.39400 1.000 111.13000 C ? A ? 36 1
406 ATOM 242 C . GLN A 58 ? 51.85200 28.42600 9.85400 1.000 111.13000 C ? A ? 36 1
407 ATOM 243 O . GLN A 58 ? 51.09000 27.73900 10.53400 1.000 111.13000 O ? A ? 36 1
408 ATOM 244 CB . GLN A 58 ? 52.47500 26.58900 8.29700 1.000 127.58000 C ? A ? 36 1
409 ATOM 245 CG . GLN A 58 ? 51.29400 25.63700 8.34300 1.000 127.58000 C ? A ? 36 1
410 ATOM 246 CD . GLN A 58 ? 51.71200 24.18900 8.17900 1.000 127.58000 C ? A ? 36 1
411 ATOM 247 OE1 . GLN A 58 ? 51.98300 23.73100 7.06900 1.000 127.58000 O ? A ? 36 1
412 ATOM 248 NE2 . GLN A 58 ? 51.76800 23.45900 9.28800 1.000 127.58000 N ? A ? 36 1
413 ATOM 249 N . LEU A 59 ? 52.49200 29.48300 10.34900 1.000 89.30000 N ? A ? 37 1
414 ATOM 250 CA . LEU A 59 ? 52.27900 29.89600 11.73600 1.000 89.30000 C ? A ? 37 1
415 ATOM 251 C . LEU A 59 ? 50.86800 30.46000 11.77200 1.000 89.30000 C ? A ? 37 1
416 ATOM 252 O . LEU A 59 ? 50.58800 31.47300 12.40900 1.000 89.30000 O ? A ? 37 1
417 ATOM 253 CB . LEU A 59 ? 53.29800 30.96400 12.15300 1.000 55.91000 C ? A ? 37 1
418 ATOM 254 CG . LEU A 59 ? 54.66600 30.43500 12.60900 1.000 55.91000 C ? A ? 37 1
419 ATOM 255 CD1 . LEU A 59 ? 55.50900 31.58300 13.13900 1.000 55.91000 C ? A ? 37 1
420 ATOM 256 CD2 . LEU A 59 ? 54.48900 29.35800 13.67400 1.000 55.91000 C ? A ? 37 1
421 ATOM 257 N . ILE A 60 ? 49.99000 29.77300 11.05300 1.000 82.81000 N ? A ? 38 1
422 ATOM 258 CA . ILE A 60 ? 48.59300 30.13500 10.92700 1.000 82.81000 C ? A ? 38 1
423 ATOM 259 C . ILE A 60 ? 47.73100 29.00700 11.48600 1.000 82.81000 C ? A ? 38 1
424 ATOM 260 O . ILE A 60 ? 46.51600 28.98400 11.29300 1.000 82.81000 O ? A ? 38 1
425 ATOM 261 CB . ILE A 60 ? 48.23100 30.37200 9.44100 1.000 97.34000 C ? A ? 38 1
426 ATOM 262 CG1 . ILE A 60 ? 48.22700 29.04200 8.68300 1.000 97.34000 C ? A ? 38 1
427 ATOM 263 CG2 . ILE A 60 ? 49.25100 31.30400 8.79800 1.000 97.34000 C ? A ? 38 1
428 ATOM 264 N . THR A 61 ? 48.37200 28.07100 12.17700 1.000 80.00000 N ? A ? 39 1
429 ATOM 265 CA . THR A 61 ? 47.66700 26.94200 12.76800 1.000 80.00000 C ? A ? 39 1
430 ATOM 266 C . THR A 61 ? 48.24900 26.65700 14.13900 1.000 80.00000 C ? A ? 39 1
431 ATOM 267 O . THR A 61 ? 49.46400 26.53400 14.29300 1.000 80.00000 O ? A ? 39 1
432 ATOM 268 CB . THR A 61 ? 47.80500 25.68400 11.89700 1.000 81.34000 C ? A ? 39 1
433 ATOM 269 OG1 . THR A 61 ? 47.66400 26.05100 10.52200 1.000 81.34000 O ? A ? 39 1
434 ATOM 270 CG2 . THR A 61 ? 46.73600 24.66600 12.24400 1.000 81.34000 C ? A ? 39 1
435 ATOM 271 N . TYR A 62 ? 47.37700 26.56100 15.13500 1.000 139.51000 N ? A ? 40 1
436 ATOM 272 CA . TYR A 62 ? 47.81000 26.29400 16.49700 1.000 139.51000 C ? A ? 40 1
437 ATOM 273 C . TYR A 62 ? 48.65200 25.02500 16.59100 1.000 139.51000 C ? A ? 40 1
438 ATOM 274 O . TYR A 62 ? 49.73200 25.03900 17.18200 1.000 139.51000 O ? A ? 40 1
439 ATOM 275 CB . TYR A 62 ? 46.59600 26.19300 17.41900 1.000 185.28000 C ? A ? 40 1
440 ATOM 276 CG . TYR A 62 ? 45.88800 27.51100 17.61500 1.000 185.28000 C ? A ? 40 1
441 ATOM 277 CD1 . TYR A 62 ? 46.53800 28.58600 18.22000 1.000 185.28000 C ? A ? 40 1
442 ATOM 278 CD2 . TYR A 62 ? 44.57200 27.69000 17.19100 1.000 185.28000 C ? A ? 40 1
443 ATOM 279 CE1 . TYR A 62 ? 45.89600 29.80800 18.40000 1.000 185.28000 C ? A ? 40 1
444 ATOM 280 CE2 . TYR A 62 ? 43.91800 28.90900 17.36600 1.000 185.28000 C ? A ? 40 1
445 ATOM 281 CZ . TYR A 62 ? 44.58800 29.96400 17.97100 1.000 185.28000 C ? A ? 40 1
446 ATOM 282 OH . TYR A 62 ? 43.95200 31.17100 18.14900 1.000 185.28000 O ? A ? 40 1
447 ATOM 283 N . PRO A 63 ? 48.17500 23.91100 16.00500 1.000 78.73000 N ? A ? 41 1
448 ATOM 284 CA . PRO A 63 ? 48.92800 22.64900 16.05300 1.000 78.73000 C ? A ? 41 1
449 ATOM 285 C . PRO A 63 ? 50.26900 22.72400 15.32200 1.000 78.73000 C ? A ? 41 1
450 ATOM 286 O . PRO A 63 ? 51.05300 21.76700 15.34000 1.000 78.73000 O ? A ? 41 1
451 ATOM 287 CB . PRO A 63 ? 47.98700 21.63000 15.40200 1.000 106.64000 C ? A ? 41 1
452 ATOM 288 CG . PRO A 63 ? 46.64800 22.30000 15.33300 1.000 106.64000 C ? A ? 41 1
453 ATOM 289 CD . PRO A 63 ? 46.90600 23.76600 15.27200 1.000 106.64000 C ? A ? 41 1
454 ATOM 290 N . ARG A 64 ? 50.51700 23.86600 14.68000 1.000 60.31000 N ? A ? 42 1
455 ATOM 291 CA . ARG A 64 ? 51.74800 24.09300 13.93100 1.000 60.31000 C ? A ? 42 1
456 ATOM 292 C . ARG A 64 ? 52.66800 25.00900 14.71600 1.000 60.31000 C ? A ? 42 1
457 ATOM 293 O . ARG A 64 ? 53.87900 24.81800 14.72800 1.000 60.31000 O ? A ? 42 1
458 ATOM 294 CB . ARG A 64 ? 51.43000 24.72000 12.57200 1.000 90.09000 C ? A ? 42 1
459 ATOM 295 N . ALA A 65 ? 52.08900 26.00800 15.37100 1.000 93.68000 N ? A ? 43 1
460 ATOM 296 CA . ALA A 65 ? 52.87900 26.93400 16.16500 1.000 93.68000 C ? A ? 43 1
461 ATOM 297 C . ALA A 65 ? 53.62900 26.15600 17.24600 1.000 93.68000 C ? A ? 43 1
462 ATOM 298 O . ALA A 65 ? 54.77100 26.48400 17.57400 1.000 93.68000 O ? A ? 43 1
463 ATOM 299 CB . ALA A 65 ? 51.98000 27.98500 16.79500 1.000 4.68000 C ? A ? 43 1
464 ATOM 300 N . LEU A 66 ? 52.98300 25.12500 17.79000 1.000 69.94000 N ? A ? 44 1
465 ATOM 301 CA . LEU A 66 ? 53.58300 24.28400 18.82700 1.000 69.94000 C ? A ? 44 1
466 ATOM 302 C . LEU A 66 ? 54.97900 23.83900 18.42100 1.000 69.94000 C ? A ? 44 1
467 ATOM 303 O . LEU A 66 ? 55.97900 24.26600 18.99700 1.000 69.94000 O ? A ? 44 1
468 ATOM 304 CB . LEU A 66 ? 52.74400 23.03000 19.05200 1.000 73.79000 C ? A ? 44 1
469 ATOM 305 CG . LEU A 66 ? 51.46500 23.09000 19.87800 1.000 73.79000 C ? A ? 44 1
470 ATOM 306 CD1 . LEU A 66 ? 51.20000 21.70000 20.44700 1.000 73.79000 C ? A ? 44 1
471 ATOM 307 CD2 . LEU A 66 ? 51.59100 24.11500 20.98800 1.000 73.79000 C ? A ? 44 1
472 ATOM 308 N . TRP A 67 ? 55.02200 22.95700 17.42700 1.000 68.12000 N ? A ? 45 1
473 ATOM 309 CA . TRP A 67 ? 56.27000 22.41900 16.90500 1.000 68.12000 C ? A ? 45 1
474 ATOM 310 C . TRP A 67 ? 57.24600 23.55600 16.61600 1.000 68.12000 C ? A ? 45 1
475 ATOM 311 O . TRP A 67 ? 58.45400 23.33900 16.54800 1.000 68.12000 O ? A ? 45 1
476 ATOM 312 CB . TRP A 67 ? 55.98800 21.59200 15.63900 1.000 92.48000 C ? A ? 45 1
477 ATOM 313 CG . TRP A 67 ? 57.18700 21.28700 14.78800 1.000 92.48000 C ? A ? 45 1
478 ATOM 314 CD1 . TRP A 67 ? 57.46200 21.80500 13.55600 1.000 92.48000 C ? A ? 45 1
479 ATOM 315 CD2 . TRP A 67 ? 58.27500 20.40600 15.10500 1.000 92.48000 C ? A ? 45 1
480 ATOM 316 NE1 . TRP A 67 ? 58.65300 21.30600 13.08300 1.000 92.48000 N ? A ? 45 1
481 ATOM 317 CE2 . TRP A 67 ? 59.17500 20.44500 14.01300 1.000 92.48000 C ? A ? 45 1
482 ATOM 318 CE3 . TRP A 67 ? 58.57900 19.58800 16.20200 1.000 92.48000 C ? A ? 45 1
483 ATOM 319 CZ2 . TRP A 67 ? 60.36000 19.69900 13.98600 1.000 92.48000 C ? A ? 45 1
484 ATOM 320 CZ3 . TRP A 67 ? 59.76100 18.84400 16.17500 1.000 92.48000 C ? A ? 45 1
485 ATOM 321 CH2 . TRP A 67 ? 60.63500 18.90700 15.07200 1.000 92.48000 C ? A ? 45 1
486 ATOM 322 N . TRP A 68 ? 56.72300 24.76900 16.46000 1.000 65.10000 N ? A ? 46 1
487 ATOM 323 CA . TRP A 68 ? 57.57500 25.92500 16.20000 1.000 65.10000 C ? A ? 46 1
488 ATOM 324 C . TRP A 68 ? 58.12900 26.45200 17.50800 1.000 65.10000 C ? A ? 46 1
489 ATOM 325 O . TRP A 68 ? 59.30300 26.81800 17.59700 1.000 65.10000 O ? A ? 46 1
490 ATOM 326 CB . TRP A 68 ? 56.80000 27.04500 15.52600 1.000 48.81000 C ? A ? 46 1
491 ATOM 327 CG . TRP A 68 ? 57.52600 28.34200 15.59200 1.000 48.81000 C ? A ? 46 1
492 ATOM 328 CD1 . TRP A 68 ? 58.61600 28.70500 14.86100 1.000 48.81000 C ? A ? 46 1
493 ATOM 329 CD2 . TRP A 68 ? 57.21500 29.45600 16.43000 1.000 48.81000 C ? A ? 46 1
494 ATOM 330 NE1 . TRP A 68 ? 59.00600 29.98100 15.18700 1.000 48.81000 N ? A ? 46 1
495 ATOM 331 CE2 . TRP A 68 ? 58.16200 30.46700 16.14800 1.000 48.81000 C ? A ? 46 1
496 ATOM 332 CE3 . TRP A 68 ? 56.22800 29.70100 17.39000 1.000 48.81000 C ? A ? 46 1
497 ATOM 333 CZ2 . TRP A 68 ? 58.15200 31.70800 16.79300 1.000 48.81000 C ? A ? 46 1
498 ATOM 334 CZ3 . TRP A 68 ? 56.21500 30.93400 18.03000 1.000 48.81000 C ? A ? 46 1
499 ATOM 335 CH2 . TRP A 68 ? 57.17300 31.92500 17.72700 1.000 48.81000 C ? A ? 46 1
500 ATOM 336 N . SER A 69 ? 57.26300 26.51100 18.51400 1.000 60.16000 N ? A ? 47 1
501 ATOM 337 CA . SER A 69 ? 57.65900 26.97300 19.83400 1.000 60.16000 C ? A ? 47 1
502 ATOM 338 C . SER A 69 ? 58.80700 26.08800 20.30100 1.000 60.16000 C ? A ? 47 1
503 ATOM 339 O . SER A 69 ? 59.83200 26.57500 20.77700 1.000 60.16000 O ? A ? 47 1
504 ATOM 340 CB . SER A 69 ? 56.48600 26.85600 20.80600 1.000 56.82000 C ? A ? 47 1
505 ATOM 341 OG . SER A 69 ? 55.56500 27.92200 20.62700 1.000 56.82000 O ? A ? 47 1
506 ATOM 342 N . VAL A 70 ? 58.62600 24.78100 20.14200 1.000 40.96000 N ? A ? 48 1
507 ATOM 343 CA . VAL A 70 ? 59.63500 23.81000 20.53800 1.000 40.96000 C ? A ? 48 1
508 ATOM 344 C . VAL A 70 ? 60.97100 24.01300 19.83100 1.000 40.96000 C ? A ? 48 1
509 ATOM 345 O . VAL A 70 ? 62.00100 24.15400 20.49400 1.000 40.96000 O ? A ? 48 1
510 ATOM 346 CB . VAL A 70 ? 59.15300 22.37600 20.26900 1.000 32.80000 C ? A ? 48 1
511 ATOM 347 CG1 . VAL A 70 ? 60.24400 21.37500 20.63400 1.000 32.80000 C ? A ? 48 1
512 ATOM 348 CG2 . VAL A 70 ? 57.87900 22.10900 21.06100 1.000 32.80000 C ? A ? 48 1
513 ATOM 349 N . GLU A 71 ? 60.96200 24.01800 18.49500 1.000 89.57000 N ? A ? 49 1
514 ATOM 350 CA . GLU A 71 ? 62.19300 24.20600 17.72200 1.000 89.57000 C ? A ? 49 1
515 ATOM 351 C . GLU A 71 ? 62.83800 25.52200 18.13700 1.000 89.57000 C ? A ? 49 1
516 ATOM 352 O . GLU A 71 ? 64.04000 25.58300 18.40100 1.000 89.57000 O ? A ? 49 1
517 ATOM 353 CB . GLU A 71 ? 61.90200 24.21700 16.21200 1.000 26.67000 C ? A ? 49 1
518 ATOM 354 N . THR A 72 ? 62.02400 26.57000 18.21000 1.000 61.86000 N ? A ? 50 1
519 ATOM 355 CA . THR A 72 ? 62.50700 27.88700 18.60200 1.000 61.86000 C ? A ? 50 1
520 ATOM 356 C . THR A 72 ? 63.11500 27.85900 20.00900 1.000 61.86000 C ? A ? 50 1
521 ATOM 357 O . THR A 72 ? 64.24900 28.30600 20.22600 1.000 61.86000 O ? A ? 50 1
522 ATOM 358 CB . THR A 72 ? 61.36200 28.92700 18.59300 1.000 93.49000 C ? A ? 50 1
523 ATOM 359 OG1 . THR A 72 ? 60.78400 29.00300 17.28200 1.000 93.49000 O ? A ? 50 1
524 ATOM 360 CG2 . THR A 72 ? 61.89000 30.30000 18.99600 1.000 93.49000 C ? A ? 50 1
525 ATOM 361 N . ALA A 73 ? 62.33700 27.33400 20.95300 1.000 66.99000 N ? A ? 51 1
526 ATOM 362 CA . ALA A 73 ? 62.74100 27.23100 22.34800 1.000 66.99000 C ? A ? 51 1
527 ATOM 363 C . ALA A 73 ? 64.02400 26.43200 22.50800 1.000 66.99000 C ? A ? 51 1
528 ATOM 364 O . ALA A 73 ? 64.86500 26.76100 23.33500 1.000 66.99000 O ? A ? 51 1
529 ATOM 365 CB . ALA A 73 ? 61.62500 26.59200 23.16100 1.000 78.09000 C ? A ? 51 1
530 ATOM 366 N . THR A 74 ? 64.16800 25.36900 21.73100 1.000 48.18000 N ? A ? 52 1
531 ATOM 367 CA . THR A 74 ? 65.37000 24.56100 21.80500 1.000 48.18000 C ? A ? 52 1
532 ATOM 368 C . THR A 74 ? 66.42700 25.30600 21.03100 1.000 48.18000 C ? A ? 52 1
533 ATOM 369 O . THR A 74 ? 67.61900 25.00100 21.13800 1.000 48.18000 O ? A ? 52 1
534 ATOM 370 CB . THR A 74 ? 65.19100 23.22000 21.11300 1.000 80.41000 C ? A ? 52 1
535 ATOM 371 OG1 . THR A 74 ? 63.94700 22.64000 21.50700 1.000 80.41000 O ? A ? 52 1
536 ATOM 372 CG2 . THR A 74 ? 66.32700 22.28900 21.47000 1.000 80.41000 C ? A ? 52 1
537 ATOM 373 N . THR A 75 ? 65.96800 26.29900 20.26500 1.000 71.55000 N ? A ? 53 1
538 ATOM 374 CA . THR A 75 ? 66.80300 27.11900 19.38800 1.000 71.55000 C ? A ? 53 1
539 ATOM 375 C . THR A 75 ? 67.60100 26.20200 18.47700 1.000 71.55000 C ? A ? 53 1
540 ATOM 376 O . THR A 75 ? 68.79400 25.97700 18.64700 1.000 71.55000 O ? A ? 53 1
541 ATOM 377 CB . THR A 75 ? 67.76200 28.07800 20.15500 1.000 78.57000 C ? A ? 53 1
542 ATOM 378 OG1 . THR A 75 ? 69.09400 27.94400 19.64300 1.000 78.57000 O ? A ? 53 1
543 ATOM 379 CG2 . THR A 75 ? 67.74900 27.79800 21.63900 1.000 78.57000 C ? A ? 53 1
544 ATOM 380 N . VAL A 76 ? 66.89100 25.64900 17.51000 1.000 146.85000 N ? A ? 54 1
545 ATOM 381 CA . VAL A 76 ? 67.46700 24.75300 16.53500 1.000 146.85000 C ? A ? 54 1
546 ATOM 382 C . VAL A 76 ? 67.17100 25.39300 15.18000 1.000 146.85000 C ? A ? 54 1
547 ATOM 383 O . VAL A 76 ? 67.89000 25.18700 14.20100 1.000 146.85000 O ? A ? 54 1
548 ATOM 384 CB . VAL A 76 ? 66.81000 23.37200 16.64100 1.000 61.16000 C ? A ? 54 1
549 ATOM 385 CG1 . VAL A 76 ? 67.60900 22.36100 15.87700 1.000 61.16000 C ? A ? 54 1
550 ATOM 386 CG2 . VAL A 76 ? 66.70700 22.96000 18.09900 1.000 61.16000 C ? A ? 54 1
551 ATOM 387 N . GLY A 77 ? 66.10500 26.19100 15.15700 1.000 148.34000 N ? A ? 55 1
552 ATOM 388 CA . GLY A 77 ? 65.68900 26.89600 13.95600 1.000 148.34000 C ? A ? 55 1
553 ATOM 389 C . GLY A 77 ? 65.77000 26.07200 12.69500 1.000 148.34000 C ? A ? 55 1
554 ATOM 390 O . GLY A 77 ? 66.69000 26.23900 11.90000 1.000 148.34000 O ? A ? 55 1
555 ATOM 391 N . TYR A 78 ? 64.80500 25.18200 12.50700 1.000 62.83000 N ? A ? 56 1
556 ATOM 392 CA . TYR A 78 ? 64.79800 24.33700 11.32400 1.000 62.83000 C ? A ? 56 1
557 ATOM 393 C . TYR A 78 ? 64.66300 25.19900 10.09600 1.000 62.83000 C ? A ? 56 1
558 ATOM 394 O . TYR A 78 ? 65.28200 24.92100 9.07900 1.000 62.83000 O ? A ? 56 1
559 ATOM 395 CB . TYR A 78 ? 63.64400 23.33200 11.38000 1.000 37.79000 C ? A ? 56 1
560 ATOM 396 CG . TYR A 78 ? 64.06400 22.01100 11.96500 1.000 37.79000 C ? A ? 56 1
561 ATOM 397 CD1 . TYR A 78 ? 65.24800 21.38900 11.55300 1.000 37.79000 C ? A ? 56 1
562 ATOM 398 CD2 . TYR A 78 ? 63.31500 21.40700 12.97800 1.000 37.79000 C ? A ? 56 1
563 ATOM 399 CE1 . TYR A 78 ? 65.68200 20.19500 12.14000 1.000 37.79000 C ? A ? 56 1
564 ATOM 400 CE2 . TYR A 78 ? 63.73800 20.20900 13.57700 1.000 37.79000 C ? A ? 56 1
565 ATOM 401 CZ . TYR A 78 ? 64.92200 19.60600 13.15500 1.000 37.79000 C ? A ? 56 1
566 ATOM 402 OH . TYR A 78 ? 65.33000 18.41900 13.74000 1.000 37.79000 O ? A ? 56 1
567 ATOM 403 N . GLY A 79 ? 63.86400 26.25700 10.21300 1.000 72.42000 N ? A ? 57 1
568 ATOM 404 CA . GLY A 79 ? 63.63500 27.14900 9.09200 1.000 72.42000 C ? A ? 57 1
569 ATOM 405 C . GLY A 79 ? 62.32000 26.78300 8.42400 1.000 72.42000 C ? A ? 57 1
570 ATOM 406 O . GLY A 79 ? 61.73100 27.57100 7.67800 1.000 72.42000 O ? A ? 57 1
571 ATOM 407 N . ASP A 80 ? 61.86900 25.56500 8.70400 1.000 83.32000 N ? A ? 58 1
572 ATOM 408 CA . ASP A 80 ? 60.62200 25.04200 8.17200 1.000 83.32000 C ? A ? 58 1
573 ATOM 409 C . ASP A 80 ? 59.46900 25.96900 8.54400 1.000 83.32000 C ? A ? 58 1
574 ATOM 410 O . ASP A 80 ? 58.44000 25.98500 7.87400 1.000 83.32000 O ? A ? 58 1
575 ATOM 411 CB . ASP A 80 ? 60.36400 23.65200 8.75200 1.000 61.13000 C ? A ? 58 1
576 ATOM 412 CG . ASP A 80 ? 59.73900 23.70300 10.13800 1.000 61.13000 C ? A ? 58 1
577 ATOM 413 OD1 . ASP A 80 ? 60.43800 24.06300 11.12100 1.000 61.13000 O ? A ? 58 1
578 ATOM 414 OD2 . ASP A 80 ? 58.53700 23.38200 10.23900 1.000 61.13000 O ? A ? 58 1
579 ATOM 415 N . LEU A 81 ? 59.64900 26.73400 9.61900 1.000 85.94000 N ? A ? 59 1
580 ATOM 416 CA . LEU A 81 ? 58.62800 27.66700 10.08800 1.000 85.94000 C ? A ? 59 1
581 ATOM 417 C . LEU A 81 ? 59.23400 28.83300 10.86900 1.000 85.94000 C ? A ? 59 1
582 ATOM 418 O . LEU A 81 ? 60.24100 28.66600 11.56000 1.000 85.94000 O ? A ? 59 1
583 ATOM 419 CB . LEU A 81 ? 57.62200 26.94100 10.98500 1.000 80.09000 C ? A ? 59 1
584 ATOM 420 CG . LEU A 81 ? 56.78800 25.79600 10.40800 1.000 80.09000 C ? A ? 59 1
585 ATOM 421 CD1 . LEU A 81 ? 55.87200 25.24600 11.48000 1.000 80.09000 C ? A ? 59 1
586 ATOM 422 CD2 . LEU A 81 ? 55.96900 26.29300 9.24500 1.000 80.09000 C ? A ? 59 1
587 ATOM 423 N . TYR A 82 ? 58.60900 30.00500 10.74700 1.000 35.63000 N ? A ? 60 1
588 ATOM 424 CA . TYR A 82 ? 59.02900 31.22300 11.44100 1.000 35.63000 C ? A ? 60 1
589 ATOM 425 C . TYR A 82 ? 58.03500 32.37900 11.28600 1.000 35.63000 C ? A ? 60 1
590 ATOM 426 O . TYR A 82 ? 57.27700 32.44800 10.31800 1.000 35.63000 O ? A ? 60 1
591 ATOM 427 CB . TYR A 82 ? 60.40700 31.67400 10.96400 1.000 98.82000 C ? A ? 60 1
592 ATOM 428 CG . TYR A 82 ? 60.52500 31.87200 9.48000 1.000 98.82000 C ? A ? 60 1
593 ATOM 429 CD1 . TYR A 82 ? 60.58000 30.78000 8.61600 1.000 98.82000 C ? A ? 60 1
594 ATOM 430 CD2 . TYR A 82 ? 60.63900 33.14900 8.94000 1.000 98.82000 C ? A ? 60 1
595 ATOM 431 CE1 . TYR A 82 ? 60.75300 30.95100 7.24700 1.000 98.82000 C ? A ? 60 1
596 ATOM 432 CE2 . TYR A 82 ? 60.81300 33.33500 7.57400 1.000 98.82000 C ? A ? 60 1
597 ATOM 433 CZ . TYR A 82 ? 60.87200 32.23000 6.73300 1.000 98.82000 C ? A ? 60 1
598 ATOM 434 OH . TYR A 82 ? 61.07200 32.40300 5.38300 1.000 98.82000 O ? A ? 60 1
599 ATOM 435 N . PRO A 83 ? 58.01700 33.30500 12.25300 1.000 57.61000 N ? A ? 61 1
600 ATOM 436 CA . PRO A 83 ? 57.08500 34.42800 12.14600 1.000 57.61000 C ? A ? 61 1
601 ATOM 437 C . PRO A 83 ? 57.53800 35.51600 11.17300 1.000 57.61000 C ? A ? 61 1
602 ATOM 438 O . PRO A 83 ? 58.73100 35.69900 10.92400 1.000 57.61000 O ? A ? 61 1
603 ATOM 439 CB . PRO A 83 ? 56.98700 34.94200 13.57700 1.000 90.41000 C ? A ? 61 1
604 ATOM 440 CG . PRO A 83 ? 58.31300 34.62600 14.16400 1.000 90.41000 C ? A ? 61 1
605 ATOM 441 CD . PRO A 83 ? 58.81400 33.37000 13.48900 1.000 90.41000 C ? A ? 61 1
606 ATOM 442 N . VAL A 84 ? 56.55900 36.22500 10.62200 1.000 83.59000 N ? A ? 62 1
607 ATOM 443 CA . VAL A 84 ? 56.80500 37.31200 9.68600 1.000 83.59000 C ? A ? 62 1
608 ATOM 444 C . VAL A 84 ? 56.05100 38.52600 10.19400 1.000 83.59000 C ? A ? 62 1
609 ATOM 445 O . VAL A 84 ? 56.27900 39.64800 9.74900 1.000 83.59000 O ? A ? 62 1
610 ATOM 446 CB . VAL A 84 ? 56.29100 36.98200 8.27900 1.000 51.98000 C ? A ? 62 1
611 ATOM 447 CG1 . VAL A 84 ? 57.10900 37.74200 7.24800 1.000 51.98000 C ? A ? 62 1
612 ATOM 448 CG2 . VAL A 84 ? 56.36200 35.48400 8.03400 1.000 51.98000 C ? A ? 62 1
613 ATOM 449 N . THR A 85 ? 55.13300 38.27900 11.12100 1.000 97.15000 N ? A ? 63 1
614 ATOM 450 CA . THR A 85 ? 54.34900 39.33600 11.73100 1.000 97.15000 C ? A ? 63 1
615 ATOM 451 C . THR A 85 ? 55.26400 40.00800 12.74500 1.000 97.15000 C ? A ? 63 1
616 ATOM 452 O . THR A 85 ? 55.95100 39.32000 13.50100 1.000 97.15000 O ? A ? 63 1
617 ATOM 453 CB . THR A 85 ? 53.14900 38.77000 12.49700 1.000 65.33000 C ? A ? 63 1
618 ATOM 454 OG1 . THR A 85 ? 52.61200 37.64300 11.79600 1.000 65.33000 O ? A ? 63 1
619 ATOM 455 CG2 . THR A 85 ? 52.08200 39.84700 12.67000 1.000 65.33000 C ? A ? 63 1
620 ATOM 456 N . LEU A 86 ? 55.28100 41.33600 12.77100 1.000 116.13000 N ? A ? 64 1
621 ATOM 457 CA . LEU A 86 ? 56.13400 42.03700 13.72600 1.000 116.13000 C ? A ? 64 1
622 ATOM 458 C . LEU A 86 ? 55.93600 41.42600 15.10700 1.000 116.13000 C ? A ? 64 1
623 ATOM 459 O . LEU A 86 ? 56.89900 41.08500 15.79400 1.000 116.13000 O ? A ? 64 1
624 ATOM 460 CB . LEU A 86 ? 55.79300 43.52700 13.76200 1.000 182.23000 C ? A ? 64 1
625 ATOM 461 CG . LEU A 86 ? 56.85200 44.40800 14.43300 1.000 182.23000 C ? A ? 64 1
626 ATOM 462 CD1 . LEU A 86 ? 58.13100 44.39200 13.60500 1.000 182.23000 C ? A ? 64 1
627 ATOM 463 CD2 . LEU A 86 ? 56.32400 45.82700 14.58300 1.000 182.23000 C ? A ? 64 1
628 ATOM 464 N . TRP A 87 ? 54.67400 41.28100 15.49900 1.000 70.70000 N ? A ? 65 1
629 ATOM 465 CA . TRP A 87 ? 54.32300 40.69800 16.78600 1.000 70.70000 C ? A ? 65 1
630 ATOM 466 C . TRP A 87 ? 54.78400 39.24400 16.83500 1.000 70.70000 C ? A ? 65 1
631 ATOM 467 O . TRP A 87 ? 55.49400 38.83100 17.75300 1.000 70.70000 O ? A ? 65 1
632 ATOM 468 CB . TRP A 87 ? 52.80900 40.77400 16.99900 1.000 203.73000 C ? A ? 65 1
633 ATOM 469 CG . TRP A 87 ? 52.36500 41.96700 17.79600 1.000 203.73000 C ? A ? 65 1
634 ATOM 470 CD1 . TRP A 87 ? 51.27500 42.04400 18.61400 1.000 203.73000 C ? A ? 65 1
635 ATOM 471 CD2 . TRP A 87 ? 53.00500 43.25100 17.85700 1.000 203.73000 C ? A ? 65 1
636 ATOM 472 NE1 . TRP A 87 ? 51.19600 43.29300 19.18200 1.000 203.73000 N ? A ? 65 1
637 ATOM 473 CE2 . TRP A 87 ? 52.24400 44.05400 18.73500 1.000 203.73000 C ? A ? 65 1
638 ATOM 474 CE3 . TRP A 87 ? 54.14700 43.80100 17.25600 1.000 203.73000 C ? A ? 65 1
639 ATOM 475 CZ2 . TRP A 87 ? 52.58900 45.37900 19.02800 1.000 203.73000 C ? A ? 65 1
640 ATOM 476 CZ3 . TRP A 87 ? 54.49000 45.12000 17.54800 1.000 203.73000 C ? A ? 65 1
641 ATOM 477 CH2 . TRP A 87 ? 53.71200 45.89200 18.42700 1.000 203.73000 C ? A ? 65 1
642 ATOM 478 N . GLY A 88 ? 54.37300 38.47000 15.84100 1.000 60.44000 N ? A ? 66 1
643 ATOM 479 CA . GLY A 88 ? 54.76500 37.07900 15.79200 1.000 60.44000 C ? A ? 66 1
644 ATOM 480 C . GLY A 88 ? 56.24800 36.93200 16.04500 1.000 60.44000 C ? A ? 66 1
645 ATOM 481 O . GLY A 88 ? 56.68100 35.92000 16.59200 1.000 60.44000 O ? A ? 66 1
646 ATOM 482 N . ARG A 89 ? 57.02400 37.94200 15.65000 1.000 65.64000 N ? A ? 67 1
647 ATOM 483 CA . ARG A 89 ? 58.47500 37.92300 15.84400 1.000 65.64000 C ? A ? 67 1
648 ATOM 484 C . ARG A 89 ? 58.79800 38.14900 17.31400 1.000 65.64000 C ? A ? 67 1
649 ATOM 485 O . ARG A 89 ? 59.78200 37.62100 17.83800 1.000 65.64000 O ? A ? 67 1
650 ATOM 486 CB . ARG A 89 ? 59.14700 39.00200 14.99100 1.000 90.50000 C ? A ? 67 1
651 ATOM 487 CG . ARG A 89 ? 58.84300 38.87900 13.50800 1.000 90.50000 C ? A ? 67 1
652 ATOM 488 CD . ARG A 89 ? 60.08700 39.04500 12.64900 1.000 90.50000 C ? A ? 67 1
653 ATOM 489 NE . ARG A 89 ? 60.05800 38.16900 11.47900 1.000 90.50000 N ? A ? 67 1
654 ATOM 490 CZ . ARG A 89 ? 60.42000 38.53900 10.25500 1.000 90.50000 C ? A ? 67 1
655 ATOM 491 NH1 . ARG A 89 ? 60.84100 39.77700 10.02800 1.000 90.50000 N ? A ? 67 1
656 ATOM 492 NH2 . ARG A 89 ? 60.35900 37.66900 9.25600 1.000 90.50000 N ? A ? 67 1
657 ATOM 493 N . CYS A 90 ? 57.96400 38.94000 17.97800 1.000 74.86000 N ? A ? 68 1
658 ATOM 494 CA . CYS A 90 ? 58.16000 39.20200 19.39100 1.000 74.86000 C ? A ? 68 1
659 ATOM 495 C . CYS A 90 ? 57.98900 37.87600 20.09900 1.000 74.86000 C ? A ? 68 1
660 ATOM 496 O . CYS A 90 ? 58.91300 37.38600 20.74800 1.000 74.86000 O ? A ? 68 1
661 ATOM 497 CB . CYS A 90 ? 57.12800 40.20300 19.90300 1.000 123.86000 C ? A ? 68 1
662 ATOM 498 SG . CYS A 90 ? 57.71300 41.91300 19.89200 1.000 123.86000 S ? A ? 68 1
663 ATOM 499 N . VAL A 91 ? 56.80300 37.29300 19.95200 1.000 56.74000 N ? A ? 69 1
664 ATOM 500 CA . VAL A 91 ? 56.50400 36.00600 20.56500 1.000 56.74000 C ? A ? 69 1
665 ATOM 501 C . VAL A 91 ? 57.67800 35.04200 20.36200 1.000 56.74000 C ? A ? 69 1
666 ATOM 502 O . VAL A 91 ? 57.97400 34.20500 21.22700 1.000 56.74000 O ? A ? 69 1
667 ATOM 503 CB . VAL A 91 ? 55.22200 35.39300 19.96300 1.000 45.28000 C ? A ? 69 1
668 ATOM 504 CG1 . VAL A 91 ? 54.91500 34.04600 20.61600 1.000 45.28000 C ? A ? 69 1
669 ATOM 505 CG2 . VAL A 91 ? 54.06500 36.34800 20.15900 1.000 45.28000 C ? A ? 69 1
670 ATOM 506 N . ALA A 92 ? 58.35200 35.16500 19.22100 1.000 46.96000 N ? A ? 70 1
671 ATOM 507 CA . ALA A 92 ? 59.49600 34.31500 18.93700 1.000 46.96000 C ? A ? 70 1
672 ATOM 508 C . ALA A 92 ? 60.58500 34.60600 19.97400 1.000 46.96000 C ? A ? 70 1
673 ATOM 509 O . ALA A 92 ? 61.01900 33.71300 20.71200 1.000 46.96000 O ? A ? 70 1
674 ATOM 510 CB . ALA A 92 ? 60.01200 34.58500 17.53400 1.000 74.35000 C ? A ? 70 1
675 ATOM 511 N . VAL A 93 ? 61.01300 35.86400 20.03200 1.000 85.02000 N ? A ? 71 1
676 ATOM 512 CA . VAL A 93 ? 62.04500 36.27300 20.97600 1.000 85.02000 C ? A ? 71 1
677 ATOM 513 C . VAL A 93 ? 61.75700 35.67800 22.34800 1.000 85.02000 C ? A ? 71 1
678 ATOM 514 O . VAL A 93 ? 62.58900 34.98000 22.92400 1.000 85.02000 O ? A ? 71 1
679 ATOM 515 CB . VAL A 93 ? 62.11200 37.81100 21.09600 1.000 71.94000 C ? A ? 71 1
680 ATOM 516 CG1 . VAL A 93 ? 62.48200 38.21400 22.51400 1.000 71.94000 C ? A ? 71 1
681 ATOM 517 CG2 . VAL A 93 ? 63.13300 38.35900 20.11700 1.000 71.94000 C ? A ? 71 1
682 ATOM 518 N . VAL A 94 ? 60.56900 35.95800 22.86500 1.000 50.56000 N ? A ? 72 1
683 ATOM 519 CA . VAL A 94 ? 60.17500 35.44100 24.16100 1.000 50.56000 C ? A ? 72 1
684 ATOM 520 C . VAL A 94 ? 60.38800 33.93800 24.23600 1.000 50.56000 C ? A ? 72 1
685 ATOM 521 O . VAL A 94 ? 61.20800 33.46100 25.01700 1.000 50.56000 O ? A ? 72 1
686 ATOM 522 CB . VAL A 94 ? 58.69900 35.73300 24.44600 1.000 50.02000 C ? A ? 72 1
687 ATOM 523 CG1 . VAL A 94 ? 58.15500 34.73900 25.47300 1.000 50.02000 C ? A ? 72 1
688 ATOM 524 CG2 . VAL A 94 ? 58.54600 37.16300 24.93100 1.000 50.02000 C ? A ? 72 1
689 ATOM 525 N . VAL A 95 ? 59.64800 33.19100 23.42400 1.000 74.97000 N ? A ? 73 1
690 ATOM 526 CA . VAL A 95 ? 59.76700 31.74100 23.43500 1.000 74.97000 C ? A ? 73 1
691 ATOM 527 C . VAL A 95 ? 61.22000 31.30200 23.26800 1.000 74.97000 C ? A ? 73 1
692 ATOM 528 O . VAL A 95 ? 61.56100 30.14600 23.51600 1.000 74.97000 O ? A ? 73 1
693 ATOM 529 CB . VAL A 95 ? 58.91000 31.10400 22.32900 1.000 39.35000 C ? A ? 73 1
694 ATOM 530 CG1 . VAL A 95 ? 59.39800 31.56500 20.98700 1.000 39.35000 C ? A ? 73 1
695 ATOM 531 CG2 . VAL A 95 ? 58.96600 29.58100 22.42800 1.000 39.35000 C ? A ? 73 1
696 ATOM 532 N . MET A 96 ? 62.07600 32.22600 22.85000 1.000 80.33000 N ? A ? 74 1
697 ATOM 533 CA . MET A 96 ? 63.48000 31.90000 22.68400 1.000 80.33000 C ? A ? 74 1
698 ATOM 534 C . MET A 96 ? 64.18700 31.93800 24.02400 1.000 80.33000 C ? A ? 74 1
699 ATOM 535 O . MET A 96 ? 64.62800 30.90400 24.51200 1.000 80.33000 O ? A ? 74 1
700 ATOM 536 CB . MET A 96 ? 64.15600 32.87300 21.73700 1.000 87.14000 C ? A ? 74 1
701 ATOM 537 CG . MET A 96 ? 64.57200 32.24400 20.43900 1.000 87.14000 C ? A ? 74 1
702 ATOM 538 SD . MET A 96 ? 64.15800 33.35900 19.11700 1.000 87.14000 S ? A ? 74 1
703 ATOM 539 CE . MET A 96 ? 65.74600 33.66000 18.38700 1.000 87.14000 C ? A ? 74 1
704 ATOM 540 N . VAL A 97 ? 64.29700 33.12000 24.62600 1.000 79.79000 N ? A ? 75 1
705 ATOM 541 CA . VAL A 97 ? 64.96600 33.23500 25.92100 1.000 79.79000 C ? A ? 75 1
706 ATOM 542 C . VAL A 97 ? 64.43700 32.17300 26.87200 1.000 79.79000 C ? A ? 75 1
707 ATOM 543 O . VAL A 97 ? 65.20800 31.47800 27.52700 1.000 79.79000 O ? A ? 75 1
708 ATOM 544 CB . VAL A 97 ? 64.78000 34.64100 26.55400 1.000 72.70000 C ? A ? 75 1
709 ATOM 545 CG1 . VAL A 97 ? 64.70600 35.68300 25.46100 1.000 72.70000 C ? A ? 75 1
710 ATOM 546 CG2 . VAL A 97 ? 63.53400 34.68800 27.43000 1.000 72.70000 C ? A ? 75 1
711 ATOM 547 N . ALA A 98 ? 63.11700 32.04300 26.93000 1.000 43.54000 N ? A ? 76 1
712 ATOM 548 CA . ALA A 98 ? 62.48600 31.05100 27.78200 1.000 43.54000 C ? A ? 76 1
713 ATOM 549 C . ALA A 98 ? 63.30800 29.77700 27.72900 1.000 43.54000 C ? A ? 76 1
714 ATOM 550 O . ALA A 98 ? 63.57500 29.15800 28.75000 1.000 43.54000 O ? A ? 76 1
715 ATOM 551 CB . ALA A 98 ? 61.07700 30.77400 27.30100 1.000 28.38000 C ? A ? 76 1
716 ATOM 552 N . GLY A 99 ? 63.71800 29.39700 26.52700 1.000 51.00000 N ? A ? 77 1
717 ATOM 553 CA . GLY A 99 ? 64.51300 28.19500 26.36900 1.000 51.00000 C ? A ? 77 1
718 ATOM 554 C . GLY A 99 ? 65.96800 28.36000 26.78200 1.000 51.00000 C ? A ? 77 1
719 ATOM 555 O . GLY A 99 ? 66.48900 27.55300 27.55600 1.000 51.00000 O ? A ? 77 1
720 ATOM 556 N . ILE A 100 ? 66.63400 29.38900 26.26400 1.000 85.20000 N ? A ? 78 1
721 ATOM 557 CA . ILE A 100 ? 68.03800 29.62400 26.59400 1.000 85.20000 C ? A ? 78 1
722 ATOM 558 C . ILE A 100 ? 68.16100 29.69500 28.10100 1.000 85.20000 C ? A ? 78 1
723 ATOM 559 O . ILE A 100 ? 69.15300 29.25800 28.68400 1.000 85.20000 O ? A ? 78 1
724 ATOM 560 CB . ILE A 100 ? 68.55600 30.96400 26.02100 1.000 93.59000 C ? A ? 78 1
725 ATOM 561 CG1 . ILE A 100 ? 68.08000 31.14900 24.58100 1.000 93.59000 C ? A ? 78 1
726 ATOM 562 CG2 . ILE A 100 ? 70.07400 30.99900 26.07400 1.000 93.59000 C ? A ? 78 1
727 ATOM 563 CD1 . ILE A 100 ? 68.40300 32.51400 24.01200 1.000 93.59000 C ? A ? 78 1
728 ATOM 564 N . THR A 101 ? 67.12400 30.24700 28.71700 1.000 55.74000 N ? A ? 79 1
729 ATOM 565 CA . THR A 101 ? 67.06300 30.42800 30.15400 1.000 55.74000 C ? A ? 79 1
730 ATOM 566 C . THR A 101 ? 66.57600 29.18000 30.88500 1.000 55.74000 C ? A ? 79 1
731 ATOM 567 O . THR A 101 ? 67.32500 28.58200 31.64900 1.000 55.74000 O ? A ? 79 1
732 ATOM 568 CB . THR A 101 ? 66.16600 31.63600 30.47300 1.000 73.96000 C ? A ? 79 1
733 ATOM 569 OG1 . THR A 101 ? 66.98400 32.81100 30.56100 1.000 73.96000 O ? A ? 79 1
734 ATOM 570 CG2 . THR A 101 ? 65.39200 31.42400 31.76900 1.000 73.96000 C ? A ? 79 1
735 ATOM 571 N . SER A 102 ? 65.33200 28.78300 30.65300 1.000 79.05000 N ? A ? 80 1
736 ATOM 572 CA . SER A 102 ? 64.80300 27.59900 31.31600 1.000 79.05000 C ? A ? 80 1
737 ATOM 573 C . SER A 102 ? 65.82500 26.46300 31.32000 1.000 79.05000 C ? A ? 80 1
738 ATOM 574 O . SER A 102 ? 65.90600 25.69200 32.27700 1.000 79.05000 O ? A ? 80 1
739 ATOM 575 CB . SER A 102 ? 63.52100 27.12200 30.62600 1.000 133.82000 C ? A ? 80 1
740 ATOM 576 OG . SER A 102 ? 63.58200 25.73400 30.33200 1.000 133.82000 O ? A ? 80 1
741 ATOM 577 N . PHE A 103 ? 66.61000 26.36100 30.25300 1.000 81.62000 N ? A ? 81 1
742 ATOM 578 CA . PHE A 103 ? 67.60600 25.30400 30.17000 1.000 81.62000 C ? A ? 81 1
743 ATOM 579 C . PHE A 103 ? 68.87000 25.65100 30.93200 1.000 81.62000 C ? A ? 81 1
744 ATOM 580 O . PHE A 103 ? 69.53500 24.76900 31.47100 1.000 81.62000 O ? A ? 81 1
745 ATOM 581 CB . PHE A 103 ? 67.92900 25.00200 28.71100 1.000 63.20000 C ? A ? 81 1
746 ATOM 582 CG . PHE A 103 ? 67.09300 23.90300 28.13800 1.000 63.20000 C ? A ? 81 1
747 ATOM 583 CD1 . PHE A 103 ? 67.23100 22.59700 28.60200 1.000 63.20000 C ? A ? 81 1
748 ATOM 584 CD2 . PHE A 103 ? 66.14300 24.17200 27.16700 1.000 63.20000 C ? A ? 81 1
749 ATOM 585 CE1 . PHE A 103 ? 66.43100 21.57500 28.10900 1.000 63.20000 C ? A ? 81 1
750 ATOM 586 CE2 . PHE A 103 ? 65.33900 23.15900 26.66600 1.000 63.20000 C ? A ? 81 1
751 ATOM 587 CZ . PHE A 103 ? 65.48300 21.85500 27.14000 1.000 63.20000 C ? A ? 81 1
752 ATOM 588 N . GLY A 104 ? 69.19400 26.93800 30.98000 1.000 93.93000 N ? A ? 82 1
753 ATOM 589 CA . GLY A 104 ? 70.37900 27.37400 31.69700 1.000 93.93000 C ? A ? 82 1
754 ATOM 590 C . GLY A 104 ? 70.34200 26.92900 33.14400 1.000 93.93000 C ? A ? 82 1
755 ATOM 591 O . GLY A 104 ? 71.31300 26.37600 33.66300 1.000 93.93000 O ? A ? 82 1
756 ATOM 592 N . LEU A 105 ? 69.21400 27.17300 33.80000 1.000 61.64000 N ? A ? 83 1
757 ATOM 593 CA . LEU A 105 ? 69.04700 26.78100 35.18700 1.000 61.64000 C ? A ? 83 1
758 ATOM 594 C . LEU A 105 ? 69.42800 25.31700 35.35300 1.000 61.64000 C ? A ? 83 1
759 ATOM 595 O . LEU A 105 ? 70.26700 24.97900 36.18500 1.000 61.64000 O ? A ? 83 1
760 ATOM 596 CB . LEU A 105 ? 67.60100 26.98900 35.61900 1.000 93.93000 C ? A ? 83 1
761 ATOM 597 CG . LEU A 105 ? 67.35200 28.27300 36.40600 1.000 93.93000 C ? A ? 83 1
762 ATOM 598 CD1 . LEU A 105 ? 66.68100 29.30400 35.51400 1.000 93.93000 C ? A ? 83 1
763 ATOM 599 CD2 . LEU A 105 ? 66.48800 27.96000 37.61300 1.000 93.93000 C ? A ? 83 1
764 ATOM 600 N . VAL A 106 ? 68.81400 24.45100 34.55300 1.000 46.85000 N ? A ? 84 1
765 ATOM 601 CA . VAL A 106 ? 69.10200 23.02400 34.62300 1.000 46.85000 C ? A ? 84 1
766 ATOM 602 C . VAL A 106 ? 70.60200 22.77800 34.57600 1.000 46.85000 C ? A ? 84 1
767 ATOM 603 O . VAL A 106 ? 71.10300 21.84000 35.19500 1.000 46.85000 O ? A ? 84 1
768 ATOM 604 CB . VAL A 106 ? 68.44200 22.25500 33.46500 1.000 44.63000 C ? A ? 84 1
769 ATOM 605 CG1 . VAL A 106 ? 68.79700 20.77100 33.54800 1.000 44.63000 C ? A ? 84 1
770 ATOM 606 CG2 . VAL A 106 ? 66.93500 22.45000 33.51100 1.000 44.63000 C ? A ? 84 1
771 ATOM 607 N . THR A 107 ? 71.32100 23.61200 33.83600 1.000 75.47000 N ? A ? 85 1
772 ATOM 608 CA . THR A 107 ? 72.76300 23.45300 33.76000 1.000 75.47000 C ? A ? 85 1
773 ATOM 609 C . THR A 107 ? 73.32900 23.94500 35.07400 1.000 75.47000 C ? A ? 85 1
774 ATOM 610 O . THR A 107 ? 74.23700 23.33200 35.63400 1.000 75.47000 O ? A ? 85 1
775 ATOM 611 CB . THR A 107 ? 73.37500 24.27300 32.61300 1.000 115.17000 C ? A ? 85 1
776 ATOM 612 OG1 . THR A 107 ? 73.63200 23.40400 31.50600 1.000 115.17000 O ? A ? 85 1
777 ATOM 613 CG2 . THR A 107 ? 74.69000 24.91600 33.03900 1.000 115.17000 C ? A ? 85 1
778 ATOM 614 N . ALA A 108 ? 72.78400 25.05800 35.56000 1.000 84.84000 N ? A ? 86 1
779 ATOM 615 CA . ALA A 108 ? 73.22400 25.63900 36.82400 1.000 84.84000 C ? A ? 86 1
780 ATOM 616 C . ALA A 108 ? 73.06200 24.57500 37.88900 1.000 84.84000 C ? A ? 86 1
781 ATOM 617 O . ALA A 108 ? 74.01500 24.22100 38.58000 1.000 84.84000 O ? A ? 86 1
782 ATOM 618 CB . ALA A 108 ? 72.38100 26.85500 37.16500 1.000 60.16000 C ? A ? 86 1
783 ATOM 619 N . ALA A 109 ? 71.84200 24.06500 38.00400 1.000 66.90000 N ? A ? 87 1
784 ATOM 620 CA . ALA A 109 ? 71.53600 23.02400 38.96700 1.000 66.90000 C ? A ? 87 1
785 ATOM 621 C . ALA A 109 ? 72.65200 21.99300 38.95300 1.000 66.90000 C ? A ? 87 1
786 ATOM 622 O . ALA A 109 ? 73.28700 21.73400 39.96900 1.000 66.90000 O ? A ? 87 1
787 ATOM 623 CB . ALA A 109 ? 70.22000 22.36000 38.60900 1.000 31.90000 C ? A ? 87 1
788 ATOM 624 N . LEU A 110 ? 72.89600 21.41700 37.78500 1.000 62.93000 N ? A ? 88 1
789 ATOM 625 CA . LEU A 110 ? 73.93200 20.40400 37.63900 1.000 62.93000 C ? A ? 88 1
790 ATOM 626 C . LEU A 110 ? 75.34100 20.90000 37.97800 1.000 62.93000 C ? A ? 88 1
791 ATOM 627 O . LEU A 110 ? 76.15300 20.14900 38.51900 1.000 62.93000 O ? A ? 88 1
792 ATOM 628 CB . LEU A 110 ? 73.91000 19.85300 36.21300 1.000 86.41000 C ? A ? 88 1
793 ATOM 629 CG . LEU A 110 ? 72.95200 18.69100 35.95200 1.000 86.41000 C ? A ? 88 1
794 ATOM 630 CD1 . LEU A 110 ? 71.51400 19.13500 36.18100 1.000 86.41000 C ? A ? 88 1
795 ATOM 631 CD2 . LEU A 110 ? 73.14600 18.19800 34.52700 1.000 86.41000 C ? A ? 88 1
796 ATOM 632 N . ALA A 111 ? 75.63200 22.15800 37.65800 1.000 102.69000 N ? A ? 89 1
797 ATOM 633 CA . ALA A 111 ? 76.94900 22.72300 37.92500 1.000 102.69000 C ? A ? 89 1
798 ATOM 634 C . ALA A 111 ? 77.27100 22.71800 39.40800 1.000 102.69000 C ? A ? 89 1
799 ATOM 635 O . ALA A 111 ? 78.42300 22.54600 39.79200 1.000 102.69000 O ? A ? 89 1
800 ATOM 636 CB . ALA A 111 ? 77.03500 24.14000 37.38700 1.000 71.13000 C ? A ? 89 1
801 ATOM 637 N . THR A 112 ? 76.25500 22.90900 40.24300 1.000 140.03000 N ? A ? 90 1
802 ATOM 638 CA . THR A 112 ? 76.45800 22.92700 41.68800 1.000 140.03000 C ? A ? 90 1
803 ATOM 639 C . THR A 112 ? 76.40400 21.52600 42.28600 1.000 140.03000 C ? A ? 90 1
804 ATOM 640 O . THR A 112 ? 77.17300 21.20000 43.18800 1.000 140.03000 O ? A ? 90 1
805 ATOM 641 CB . THR A 112 ? 75.40700 23.80200 42.39500 1.000 67.34000 C ? A ? 90 1
806 ATOM 642 OG1 . THR A 112 ? 74.36700 22.97600 42.92200 1.000 67.34000 O ? A ? 90 1
807 ATOM 643 CG2 . THR A 112 ? 74.80300 24.80000 41.43000 1.000 67.34000 C ? A ? 90 1
808 ATOM 644 N . TRP A 113 ? 75.49300 20.69900 41.78300 1.000 96.78000 N ? A ? 91 1
809 ATOM 645 CA . TRP A 113 ? 75.34100 19.33200 42.27400 1.000 96.78000 C ? A ? 91 1
810 ATOM 646 C . TRP A 113 ? 76.61200 18.53500 41.99900 1.000 96.78000 C ? A ? 91 1
811 ATOM 647 O . TRP A 113 ? 76.71500 17.35500 42.33700 1.000 96.78000 O ? A ? 91 1
812 ATOM 648 CB . TRP A 113 ? 74.14100 18.66300 41.59700 1.000 183.49000 C ? A ? 91 1
813 ATOM 649 CG . TRP A 113 ? 73.89600 17.25200 42.03600 1.000 183.49000 C ? A ? 91 1
814 ATOM 650 CD1 . TRP A 113 ? 73.40200 16.82900 43.23700 1.000 183.49000 C ? A ? 91 1
815 ATOM 651 CD2 . TRP A 113 ? 74.12600 16.06900 41.25700 1.000 183.49000 C ? A ? 91 1
816 ATOM 652 NE1 . TRP A 113 ? 73.30900 15.45400 43.25100 1.000 183.49000 N ? A ? 91 1
817 ATOM 653 CE2 . TRP A 113 ? 73.74500 14.96200 42.05100 1.000 183.49000 C ? A ? 91 1
818 ATOM 654 CE3 . TRP A 113 ? 74.61800 15.84400 39.96300 1.000 183.49000 C ? A ? 91 1
819 ATOM 655 CZ2 . TRP A 113 ? 73.83800 13.65300 41.59400 1.000 183.49000 C ? A ? 91 1
820 ATOM 656 CZ3 . TRP A 113 ? 74.71000 14.53600 39.50900 1.000 183.49000 C ? A ? 91 1
821 ATOM 657 CH2 . TRP A 113 ? 74.32200 13.45700 40.32000 1.000 183.49000 C ? A ? 91 1
822 ATOM 658 N . PHE A 114 ? 77.57700 19.19700 41.37000 1.000 111.31000 N ? A ? 92 1
823 ATOM 659 CA . PHE A 114 ? 78.86000 18.58300 41.06800 1.000 111.31000 C ? A ? 92 1
824 ATOM 660 C . PHE A 114 ? 79.87800 19.20100 42.01400 1.000 111.31000 C ? A ? 92 1
825 ATOM 661 O . PHE A 114 ? 80.97000 18.67600 42.20200 1.000 111.31000 O ? A ? 92 1
826 ATOM 662 CB . PHE A 114 ? 79.24200 18.84000 39.61000 1.000 127.13000 C ? A ? 92 1
827 ATOM 663 CG . PHE A 114 ? 78.82100 17.74200 38.67800 1.000 127.13000 C ? A ? 92 1
828 ATOM 664 CD1 . PHE A 114 ? 78.10600 16.64900 39.15800 1.000 127.13000 C ? A ? 92 1
829 ATOM 665 CD2 . PHE A 114 ? 79.13400 17.79700 37.32700 1.000 127.13000 C ? A ? 92 1
830 ATOM 666 CE1 . PHE A 114 ? 77.70800 15.62500 38.30700 1.000 127.13000 C ? A ? 92 1
831 ATOM 667 CE2 . PHE A 114 ? 78.73900 16.77400 36.46500 1.000 127.13000 C ? A ? 92 1
832 ATOM 668 CZ . PHE A 114 ? 78.02300 15.68500 36.95900 1.000 127.13000 C ? A ? 92 1
833 ATOM 669 N . VAL A 115 ? 79.48700 20.32500 42.60800 1.000 156.63000 N ? A ? 93 1
834 ATOM 670 CA . VAL A 115 ? 80.31100 21.03600 43.57200 1.000 156.63000 C ? A ? 93 1
835 ATOM 671 C . VAL A 115 ? 79.88500 20.50900 44.94600 1.000 156.63000 C ? A ? 93 1
836 ATOM 672 O . VAL A 115 ? 80.65200 20.54300 45.90900 1.000 156.63000 O ? A ? 93 1
837 ATOM 673 CB . VAL A 115 ? 80.07800 22.56500 43.46500 1.000 101.11000 C ? A ? 93 1
838 ATOM 674 CG1 . VAL A 115 ? 80.43800 23.26500 44.76400 1.000 101.11000 C ? A ? 93 1
839 ATOM 675 CG2 . VAL A 115 ? 80.89400 23.14000 42.32400 1.000 101.11000 C ? A ? 93 1
840 ATOM 676 N . GLY A 116 ? 78.65100 20.00500 45.01700 1.000 125.69000 N ? A ? 94 1
841 ATOM 677 CA . GLY A 116 ? 78.12000 19.44700 46.25300 1.000 125.69000 C ? A ? 94 1
842 ATOM 678 C . GLY A 116 ? 78.79400 18.11900 46.52900 1.000 125.69000 C ? A ? 94 1
843 ATOM 679 O . GLY A 116 ? 78.22900 17.20900 47.13600 1.000 125.69000 O ? A ? 94 1
844 ATOM 680 N . ARG A 117 ? 80.02100 18.02400 46.03800 1.000 105.62000 N ? A ? 95 1
845 ATOM 681 CA . ARG A 117 ? 80.86800 16.85800 46.19700 1.000 105.62000 C ? A ? 95 1
846 ATOM 682 C . ARG A 117 ? 82.27800 17.42200 46.34400 1.000 105.62000 C ? A ? 95 1
847 ATOM 683 O . ARG A 117 ? 83.21200 17.03600 45.63300 1.000 105.62000 O ? A ? 95 1
848 ATOM 684 CB . ARG A 117 ? 80.77100 15.95100 44.97100 1.000 119.24000 C ? A ? 95 1
849 ATOM 685 CG . ARG A 117 ? 79.70200 14.88100 45.08900 1.000 119.24000 C ? A ? 95 1
850 ATOM 686 CD . ARG A 117 ? 80.25000 13.63600 45.75800 1.000 119.24000 C ? A ? 95 1
851 ATOM 687 NE . ARG A 117 ? 79.21100 12.63500 45.97400 1.000 119.24000 N ? A ? 95 1
852 ATOM 688 N . GLU A 118 ? 82.39400 18.37300 47.26900 1.000 217.48000 N ? A ? 96 1
853 ATOM 689 CA . GLU A 118 ? 83.64800 19.04600 47.58400 1.000 217.48000 C ? A ? 96 1
854 ATOM 690 C . GLU A 118 ? 84.12100 18.53600 48.94200 1.000 217.48000 C ? A ? 96 1
855 ATOM 691 O . GLU A 118 ? 85.29500 18.64300 49.28900 1.000 217.48000 O ? A ? 96 1
856 ATOM 692 CB . GLU A 118 ? 83.43200 20.56100 47.65400 1.000 177.38000 C ? A ? 96 1
857 ATOM 693 CG . GLU A 118 ? 82.55700 21.00900 48.82400 1.000 177.38000 C ? A ? 96 1
858 ATOM 694 CD . GLU A 118 ? 82.51600 22.52000 48.99500 1.000 177.38000 C ? A ? 96 1
859 ATOM 695 OE1 . GLU A 118 ? 83.37100 23.21800 48.40700 1.000 177.38000 O ? A ? 96 1
860 ATOM 696 OE2 . GLU A 118 ? 81.62400 23.01000 49.72100 1.000 177.38000 O ? A ? 96 1
861 ATOM 697 N . GLN A 119 ? 83.18200 17.98800 49.70300 1.000 179.95000 N ? A ? 97 1
862 ATOM 698 CA . GLN A 119 ? 83.46100 17.44700 51.02100 1.000 179.95000 C ? A ? 97 1
863 ATOM 699 C . GLN A 119 ? 84.40500 16.24200 50.91000 1.000 179.95000 C ? A ? 97 1
864 ATOM 700 O . GLN A 119 ? 85.32900 16.13700 51.74600 1.000 179.95000 O ? A ? 97 1
865 ATOM 701 CB . GLN A 119 ? 82.14200 17.02700 51.67500 1.000 193.75000 C ? A ? 97 1
866 ATOM 702 CG . GLN A 119 ? 81.68200 15.71800 51.08200 1.000 193.75000 C ? A ? 97 1
867 ATOM 703 CD . GLN A 119 ? 80.20600 15.61500 50.78700 1.000 193.75000 C ? A ? 97 1
868 ATOM 704 OE1 . GLN A 119 ? 79.59500 14.62600 51.13200 1.000 193.75000 O ? A ? 97 1
869 ATOM 705 NE2 . GLN A 119 ? 79.63500 16.61100 50.12900 1.000 193.75000 N ? A ? 97 1
870 ATOM 706 N . ALA B 23 ? 85.29800 9.52000 40.59200 1.000 173.57000 N ? B ? 98 1
871 ATOM 707 CA . ALA B 23 ? 84.63900 10.73900 41.14500 1.000 173.57000 C ? B ? 98 1
872 ATOM 708 C . ALA B 23 ? 83.16200 10.77500 40.76800 1.000 173.57000 C ? B ? 98 1
873 ATOM 709 O . ALA B 23 ? 82.40000 9.86800 41.10700 1.000 173.57000 O ? B ? 98 1
874 ATOM 710 CB . ALA B 23 ? 85.34400 11.98800 40.62400 1.000 82.33000 C ? B ? 98 1
875 ATOM 711 N . LEU B 24 ? 82.76700 11.83400 40.06700 1.000 159.27000 N ? B ? 99 1
876 ATOM 712 CA . LEU B 24 ? 81.38900 12.00800 39.62300 1.000 159.27000 C ? B ? 99 1
877 ATOM 713 C . LEU B 24 ? 81.31600 13.11900 38.58200 1.000 159.27000 C ? B ? 99 1
878 ATOM 714 O . LEU B 24 ? 81.11400 12.86600 37.39700 1.000 159.27000 O ? B ? 99 1
879 ATOM 715 CB . LEU B 24 ? 80.49000 12.35900 40.80700 1.000 123.64000 C ? B ? 99 1
880 ATOM 716 CG . LEU B 24 ? 79.00600 12.51900 40.47300 1.000 123.64000 C ? B ? 99 1
881 ATOM 717 CD1 . LEU B 24 ? 78.22800 11.33600 41.02900 1.000 123.64000 C ? B ? 99 1
882 ATOM 718 CD2 . LEU B 24 ? 78.48800 13.82800 41.05000 1.000 123.64000 C ? B ? 99 1
883 ATOM 719 N . HIS B 25 ? 81.48300 14.35300 39.03800 1.000 108.17000 N ? B ? 100 1
884 ATOM 720 CA . HIS B 25 ? 81.44200 15.50500 38.15400 1.000 108.17000 C ? B ? 100 1
885 ATOM 721 C . HIS B 25 ? 82.26000 15.24800 36.89800 1.000 108.17000 C ? B ? 100 1
886 ATOM 722 O . HIS B 25 ? 81.95100 15.76400 35.83100 1.000 108.17000 O ? B ? 100 1
887 ATOM 723 CB . HIS B 25 ? 81.99400 16.73600 38.87900 1.000 154.23000 C ? B ? 100 1
888 ATOM 724 CG . HIS B 25 ? 83.46700 16.93400 38.69600 1.000 154.23000 C ? B ? 100 1
889 ATOM 725 ND1 . HIS B 25 ? 83.99100 17.92000 37.88800 1.000 154.23000 N ? B ? 100 1
890 ATOM 726 CD2 . HIS B 25 ? 84.52800 16.26500 39.20800 1.000 154.23000 C ? B ? 100 1
891 ATOM 727 CE1 . HIS B 25 ? 85.31100 17.84900 37.90900 1.000 154.23000 C ? B ? 100 1
892 ATOM 728 NE2 . HIS B 25 ? 85.66200 16.85400 38.70200 1.000 154.23000 N ? B ? 100 1
893 ATOM 729 N . TRP B 26 ? 83.29900 14.43600 37.03700 1.000 76.21000 N ? B ? 101 1
894 ATOM 730 CA . TRP B 26 ? 84.19500 14.11900 35.93100 1.000 76.21000 C ? B ? 101 1
895 ATOM 731 C . TRP B 26 ? 83.89600 12.76200 35.31200 1.000 76.21000 C ? B ? 101 1
896 ATOM 732 O . TRP B 26 ? 84.42000 12.43400 34.24800 1.000 76.21000 O ? B ? 101 1
897 ATOM 733 CB . TRP B 26 ? 85.64300 14.13200 36.43200 1.000 172.63000 C ? B ? 101 1
898 ATOM 734 CG . TRP B 26 ? 86.64200 14.74200 35.49400 1.000 172.63000 C ? B ? 101 1
899 ATOM 735 CD1 . TRP B 26 ? 87.91300 14.30200 35.25800 1.000 172.63000 C ? B ? 101 1
900 ATOM 736 CD2 . TRP B 26 ? 86.47200 15.92200 34.70200 1.000 172.63000 C ? B ? 101 1
901 ATOM 737 NE1 . TRP B 26 ? 88.54600 15.13500 34.37000 1.000 172.63000 N ? B ? 101 1
902 ATOM 738 CE2 . TRP B 26 ? 87.68500 16.13800 34.01100 1.000 172.63000 C ? B ? 101 1
903 ATOM 739 CE3 . TRP B 26 ? 85.41400 16.82000 34.50700 1.000 172.63000 C ? B ? 101 1
904 ATOM 740 CZ2 . TRP B 26 ? 87.87100 17.21600 33.13900 1.000 172.63000 C ? B ? 101 1
905 ATOM 741 CZ3 . TRP B 26 ? 85.59700 17.89300 33.63900 1.000 172.63000 C ? B ? 101 1
906 ATOM 742 CH2 . TRP B 26 ? 86.81900 18.08000 32.96700 1.000 172.63000 C ? B ? 101 1
907 ATOM 743 N . ARG B 27 ? 83.06300 11.97200 35.97900 1.000 123.46000 N ? B ? 102 1
908 ATOM 744 CA . ARG B 27 ? 82.72800 10.64400 35.48200 1.000 123.46000 C ? B ? 102 1
909 ATOM 745 C . ARG B 27 ? 81.26500 10.52000 35.09400 1.000 123.46000 C ? B ? 102 1
910 ATOM 746 O . ARG B 27 ? 80.90200 9.65200 34.30100 1.000 123.46000 O ? B ? 102 1
911 ATOM 747 CB . ARG B 27 ? 83.06500 9.58500 36.53200 1.000 181.55000 C ? B ? 102 1
912 ATOM 748 N . ALA B 28 ? 80.42500 11.37900 35.66000 1.000 152.63000 N ? B ? 103 1
913 ATOM 749 CA . ALA B 28 ? 79.00100 11.36100 35.35000 1.000 152.63000 C ? B ? 103 1
914 ATOM 750 C . ALA B 28 ? 78.81400 11.92000 33.94400 1.000 152.63000 C ? B ? 103 1
915 ATOM 751 O . ALA B 28 ? 77.76700 11.74200 33.32100 1.000 152.63000 O ? B ? 103 1
916 ATOM 752 CB . ALA B 28 ? 78.23300 12.20400 36.36000 1.000 169.17000 C ? B ? 103 1
917 ATOM 753 N . ALA B 29 ? 79.85000 12.59600 33.45700 1.000 93.54000 N ? B ? 104 1
918 ATOM 754 CA . ALA B 29 ? 79.84500 13.19700 32.13200 1.000 93.54000 C ? B ? 104 1
919 ATOM 755 C . ALA B 29 ? 80.40000 12.21600 31.10700 1.000 93.54000 C ? B ? 104 1
920 ATOM 756 O . ALA B 29 ? 79.67100 11.73700 30.23900 1.000 93.54000 O ? B ? 104 1
921 ATOM 757 CB . ALA B 29 ? 80.67600 14.47500 32.13800 1.000 107.23000 C ? B ? 104 1
922 ATOM 758 N . GLY B 30 ? 81.69300 11.92200 31.21300 1.000 121.85000 N ? B ? 105 1
923 ATOM 759 CA . GLY B 30 ? 82.31900 10.99600 30.28900 1.000 121.85000 C ? B ? 105 1
924 ATOM 760 C . GLY B 30 ? 81.45200 9.78300 30.00500 1.000 121.85000 C ? B ? 105 1
925 ATOM 761 O . GLY B 30 ? 81.61300 9.12900 28.97600 1.000 121.85000 O ? B ? 105 1
926 ATOM 762 N . ALA B 31 ? 80.52400 9.48200 30.90900 1.000 132.44000 N ? B ? 106 1
927 ATOM 763 CA . ALA B 31 ? 79.64500 8.33300 30.73300 1.000 132.44000 C ? B ? 106 1
928 ATOM 764 C . ALA B 31 ? 78.32000 8.70100 30.08800 1.000 132.44000 C ? B ? 106 1
929 ATOM 765 O . ALA B 31 ? 77.80900 7.96000 29.24800 1.000 132.44000 O ? B ? 106 1
930 ATOM 766 CB . ALA B 31 ? 79.38700 7.66200 32.06600 1.000 151.29000 C ? B ? 106 1
931 ATOM 767 N . ALA B 32 ? 77.76000 9.83600 30.48800 1.000 130.47000 N ? B ? 107 1
932 ATOM 768 CA . ALA B 32 ? 76.48300 10.27800 29.94700 1.000 130.47000 C ? B ? 107 1
933 ATOM 769 C . ALA B 32 ? 76.51400 10.31700 28.43800 1.000 130.47000 C ? B ? 107 1
934 ATOM 770 O . ALA B 32 ? 75.57200 9.88800 27.78400 1.000 130.47000 O ? B ? 107 1
935 ATOM 771 CB . ALA B 32 ? 76.13600 11.64300 30.47300 1.000 166.05000 C ? B ? 107 1
936 ATOM 772 N . THR B 33 ? 77.59300 10.85100 27.88400 1.000 109.18000 N ? B ? 108 1
937 ATOM 773 CA . THR B 33 ? 77.70300 10.92500 26.44100 1.000 109.18000 C ? B ? 108 1
938 ATOM 774 C . THR B 33 ? 77.39800 9.55500 25.84800 1.000 109.18000 C ? B ? 108 1
939 ATOM 775 O . THR B 33 ? 76.67000 9.45400 24.86300 1.000 109.18000 O ? B ? 108 1
940 ATOM 776 CB . THR B 33 ? 79.09900 11.36400 26.00100 1.000 64.35000 C ? B ? 108 1
941 ATOM 777 OG1 . THR B 33 ? 79.99300 10.24800 26.07200 1.000 64.35000 O ? B ? 108 1
942 ATOM 778 CG2 . THR B 33 ? 79.60700 12.49500 26.88700 1.000 64.35000 C ? B ? 108 1
943 ATOM 779 N . VAL B 34 ? 77.93600 8.49800 26.45100 1.000 92.26000 N ? B ? 109 1
944 ATOM 780 CA . VAL B 34 ? 77.67500 7.15400 25.94900 1.000 92.26000 C ? B ? 109 1
945 ATOM 781 C . VAL B 34 ? 76.17400 6.89600 25.98700 1.000 92.26000 C ? B ? 109 1
946 ATOM 782 O . VAL B 34 ? 75.70200 5.86200 25.52600 1.000 92.26000 O ? B ? 109 1
947 ATOM 783 CB . VAL B 34 ? 78.38500 6.06600 26.77900 1.000 173.88000 C ? B ? 109 1
948 ATOM 784 CG1 . VAL B 34 ? 78.38800 4.75800 26.00500 1.000 173.88000 C ? B ? 109 1
949 ATOM 785 CG2 . VAL B 34 ? 79.80800 6.48700 27.08900 1.000 173.88000 C ? B ? 109 1
950 ATOM 786 N . LEU B 35 ? 75.43000 7.84400 26.55000 1.000 103.66000 N ? B ? 110 1
951 ATOM 787 CA . LEU B 35 ? 73.97600 7.74700 26.63100 1.000 103.66000 C ? B ? 110 1
952 ATOM 788 C . LEU B 35 ? 73.38000 8.47500 25.43300 1.000 103.66000 C ? B ? 110 1
953 ATOM 789 O . LEU B 35 ? 72.50000 7.94800 24.75300 1.000 103.66000 O ? B ? 110 1
954 ATOM 790 CB . LEU B 35 ? 73.46200 8.38400 27.92400 1.000 170.52000 C ? B ? 110 1
955 ATOM 791 CG . LEU B 35 ? 74.00600 7.77000 29.21100 1.000 170.52000 C ? B ? 110 1
956 ATOM 792 CD1 . LEU B 35 ? 73.75200 8.69600 30.39400 1.000 170.52000 C ? B ? 110 1
957 ATOM 793 CD2 . LEU B 35 ? 73.33400 6.42800 29.42500 1.000 170.52000 C ? B ? 110 1
958 ATOM 794 N . LEU B 36 ? 73.87000 9.68600 25.17700 1.000 103.32000 N ? B ? 111 1
959 ATOM 795 CA . LEU B 36 ? 73.39000 10.49200 24.05700 1.000 103.32000 C ? B ? 111 1
960 ATOM 796 C . LEU B 36 ? 73.57400 9.74400 22.75100 1.000 103.32000 C ? B ? 111 1
961 ATOM 797 O . LEU B 36 ? 72.67500 9.71400 21.91300 1.000 103.32000 O ? B ? 111 1
962 ATOM 798 CB . LEU B 36 ? 74.14600 11.81700 23.98400 1.000 93.19000 C ? B ? 111 1
963 ATOM 799 CG . LEU B 36 ? 73.92800 12.60900 22.69600 1.000 93.19000 C ? B ? 111 1
964 ATOM 800 CD1 . LEU B 36 ? 72.66600 13.45300 22.81500 1.000 93.19000 C ? B ? 111 1
965 ATOM 801 CD2 . LEU B 36 ? 75.13600 13.48300 22.43300 1.000 93.19000 C ? B ? 111 1
966 ATOM 802 N . VAL B 37 ? 74.74900 9.14800 22.58200 1.000 85.21000 N ? B ? 112 1
967 ATOM 803 CA . VAL B 37 ? 75.05200 8.39600 21.37700 1.000 85.21000 C ? B ? 112 1
968 ATOM 804 C . VAL B 37 ? 74.01300 7.31300 21.15800 1.000 85.21000 C ? B ? 112 1
969 ATOM 805 O . VAL B 37 ? 73.68900 6.97700 20.02100 1.000 85.21000 O ? B ? 112 1
970 ATOM 806 CB . VAL B 37 ? 76.44900 7.75500 21.44900 1.000 75.86000 C ? B ? 112 1
971 ATOM 807 CG1 . VAL B 37 ? 76.36800 6.25700 21.18500 1.000 75.86000 C ? B ? 112 1
972 ATOM 808 CG2 . VAL B 37 ? 77.36100 8.42000 20.43500 1.000 75.86000 C ? B ? 112 1
973 ATOM 809 N . ILE B 38 ? 73.49800 6.75200 22.24300 1.000 100.51000 N ? B ? 113 1
974 ATOM 810 CA . ILE B 38 ? 72.47700 5.72800 22.11200 1.000 100.51000 C ? B ? 113 1
975 ATOM 811 C . ILE B 38 ? 71.24000 6.44000 21.57000 1.000 100.51000 C ? B ? 113 1
976 ATOM 812 O . ILE B 38 ? 70.62800 5.98800 20.60200 1.000 100.51000 O ? B ? 113 1
977 ATOM 813 CB . ILE B 38 ? 72.16100 5.06500 23.47500 1.000 109.28000 C ? B ? 113 1
978 ATOM 814 CG1 . ILE B 38 ? 73.12100 3.89900 23.72100 1.000 109.28000 C ? B ? 113 1
979 ATOM 815 CG2 . ILE B 38 ? 70.73000 4.54100 23.49100 1.000 109.28000 C ? B ? 113 1
980 ATOM 816 CD1 . ILE B 38 ? 74.58000 4.22300 23.47100 1.000 109.28000 C ? B ? 113 1
981 ATOM 817 N . VAL B 39 ? 70.89900 7.57000 22.19000 1.000 75.57000 N ? B ? 114 1
982 ATOM 818 CA . VAL B 39 ? 69.74500 8.36900 21.78100 1.000 75.57000 C ? B ? 114 1
983 ATOM 819 C . VAL B 39 ? 69.79900 8.61700 20.28500 1.000 75.57000 C ? B ? 114 1
984 ATOM 820 O . VAL B 39 ? 68.80900 8.44600 19.57700 1.000 75.57000 O ? B ? 114 1
985 ATOM 821 CB . VAL B 39 ? 69.72700 9.73600 22.48800 1.000 150.91000 C ? B ? 114 1
986 ATOM 822 CG1 . VAL B 39 ? 68.60900 10.60100 21.92400 1.000 150.91000 C ? B ? 114 1
987 ATOM 823 CG2 . VAL B 39 ? 69.54800 9.54100 23.97700 1.000 150.91000 C ? B ? 114 1
988 ATOM 824 N . LEU B 40 ? 70.96400 9.04200 19.81500 1.000 64.79000 N ? B ? 115 1
989 ATOM 825 CA . LEU B 40 ? 71.14700 9.29500 18.40400 1.000 64.79000 C ? B ? 115 1
990 ATOM 826 C . LEU B 40 ? 70.68000 8.05800 17.66200 1.000 64.79000 C ? B ? 115 1
991 ATOM 827 O . LEU B 40 ? 69.56400 8.02400 17.14300 1.000 64.79000 O ? B ? 115 1
992 ATOM 828 CB . LEU B 40 ? 72.62000 9.55600 18.10000 1.000 30.63000 C ? B ? 115 1
993 ATOM 829 CG . LEU B 40 ? 73.23300 10.82100 18.70500 1.000 30.63000 C ? B ? 115 1
994 ATOM 830 CD1 . LEU B 40 ? 74.51200 11.16300 17.94800 1.000 30.63000 C ? B ? 115 1
995 ATOM 831 CD2 . LEU B 40 ? 72.23800 11.97800 18.64600 1.000 30.63000 C ? B ? 115 1
996 ATOM 832 N . LEU B 41 ? 71.53100 7.03600 17.63100 1.000 61.75000 N ? B ? 116 1
997 ATOM 833 CA . LEU B 41 ? 71.21000 5.78900 16.94800 1.000 61.75000 C ? B ? 116 1
998 ATOM 834 C . LEU B 41 ? 69.79200 5.33500 17.25300 1.000 61.75000 C ? B ? 116 1
999 ATOM 835 O . LEU B 41 ? 69.14400 4.72500 16.40900 1.000 61.75000 O ? B ? 116 1
1000 ATOM 836 CB . LEU B 41 ? 72.19700 4.69600 17.34900 1.000 51.23000 C ? B ? 116 1
1001 ATOM 837 CG . LEU B 41 ? 73.68400 5.01500 17.15600 1.000 51.23000 C ? B ? 116 1
1002 ATOM 838 CD1 . LEU B 41 ? 74.42800 3.74700 16.78600 1.000 51.23000 C ? B ? 116 1
1003 ATOM 839 CD2 . LEU B 41 ? 73.87600 6.07200 16.07800 1.000 51.23000 C ? B ? 116 1
1004 ATOM 840 N . ALA B 42 ? 69.31100 5.64600 18.45300 1.000 99.86000 N ? B ? 117 1
1005 ATOM 841 CA . ALA B 42 ? 67.96100 5.27000 18.86200 1.000 99.86000 C ? B ? 117 1
1006 ATOM 842 C . ALA B 42 ? 66.91600 6.07600 18.10200 1.000 99.86000 C ? B ? 117 1
1007 ATOM 843 O . ALA B 42 ? 65.98600 5.51600 17.52500 1.000 99.86000 O ? B ? 117 1
1008 ATOM 844 CB . ALA B 42 ? 67.78900 5.48300 20.36000 1.000 195.79000 C ? B ? 117 1
1009 ATOM 845 N . GLY B 43 ? 67.07100 7.39600 18.11000 1.000 121.01000 N ? B ? 118 1
1010 ATOM 846 CA . GLY B 43 ? 66.13100 8.25300 17.41200 1.000 121.01000 C ? B ? 118 1
1011 ATOM 847 C . GLY B 43 ? 66.24600 8.07900 15.91200 1.000 121.01000 C ? B ? 118 1
1012 ATOM 848 O . GLY B 43 ? 65.25100 8.13400 15.19200 1.000 121.01000 O ? B ? 118 1
1013 ATOM 849 N . SER B 44 ? 67.47000 7.86400 15.44500 1.000 82.01000 N ? B ? 119 1
1014 ATOM 850 CA . SER B 44 ? 67.73200 7.67600 14.02700 1.000 82.01000 C ? B ? 119 1
1015 ATOM 851 C . SER B 44 ? 66.85300 6.57800 13.46000 1.000 82.01000 C ? B ? 119 1
1016 ATOM 852 O . SER B 44 ? 65.99100 6.82700 12.62100 1.000 82.01000 O ? B ? 119 1
1017 ATOM 853 CB . SER B 44 ? 69.19500 7.30000 13.80500 1.000 71.68000 C ? B ? 119 1
1018 ATOM 854 OG . SER B 44 ? 70.04900 8.38900 14.09900 1.000 71.68000 O ? B ? 119 1
1019 ATOM 855 N . TYR B 45 ? 67.07800 5.35900 13.92900 1.000 78.96000 N ? B ? 120 1
1020 ATOM 856 CA . TYR B 45 ? 66.32300 4.21300 13.45300 1.000 78.96000 C ? B ? 120 1
1021 ATOM 857 C . TYR B 45 ? 64.93700 4.10700 14.07300 1.000 78.96000 C ? B ? 120 1
1022 ATOM 858 O . TYR B 45 ? 64.43700 3.00800 14.30100 1.000 78.96000 O ? B ? 120 1
1023 ATOM 859 CB . TYR B 45 ? 67.10800 2.92800 13.71700 1.000 194.30000 C ? B ? 120 1
1024 ATOM 860 CG . TYR B 45 ? 68.45800 2.88100 13.03500 1.000 194.30000 C ? B ? 120 1
1025 ATOM 861 CD1 . TYR B 45 ? 69.34300 3.95800 13.11200 1.000 194.30000 C ? B ? 120 1
1026 ATOM 862 CD2 . TYR B 45 ? 68.85600 1.75200 12.32100 1.000 194.30000 C ? B ? 120 1
1027 ATOM 863 CE1 . TYR B 45 ? 70.59000 3.91100 12.49700 1.000 194.30000 C ? B ? 120 1
1028 ATOM 864 CE2 . TYR B 45 ? 70.10200 1.69400 11.70200 1.000 194.30000 C ? B ? 120 1
1029 ATOM 865 CZ . TYR B 45 ? 70.96300 2.77600 11.79400 1.000 194.30000 C ? B ? 120 1
1030 ATOM 866 OH . TYR B 45 ? 72.19800 2.71400 11.18900 1.000 194.30000 O ? B ? 120 1
1031 ATOM 867 N . LEU B 46 ? 64.32300 5.25100 14.35100 1.000 74.28000 N ? B ? 121 1
1032 ATOM 868 CA . LEU B 46 ? 62.98100 5.27900 14.92100 1.000 74.28000 C ? B ? 121 1
1033 ATOM 869 C . LEU B 46 ? 62.18000 6.38800 14.25600 1.000 74.28000 C ? B ? 121 1
1034 ATOM 870 O . LEU B 46 ? 60.98000 6.25500 14.03200 1.000 74.28000 O ? B ? 121 1
1035 ATOM 871 CB . LEU B 46 ? 63.02500 5.51500 16.43400 1.000 112.87000 C ? B ? 121 1
1036 ATOM 872 CG . LEU B 46 ? 61.78200 5.01800 17.18700 1.000 112.87000 C ? B ? 121 1
1037 ATOM 873 CD1 . LEU B 46 ? 62.20200 4.39700 18.50400 1.000 112.87000 C ? B ? 121 1
1038 ATOM 874 CD2 . LEU B 46 ? 60.81200 6.16600 17.42500 1.000 112.87000 C ? B ? 121 1
1039 ATOM 875 N . ALA B 47 ? 62.85100 7.49100 13.94900 1.000 115.92000 N ? B ? 122 1
1040 ATOM 876 CA . ALA B 47 ? 62.19200 8.60700 13.29000 1.000 115.92000 C ? B ? 122 1
1041 ATOM 877 C . ALA B 47 ? 61.90600 8.16700 11.86200 1.000 115.92000 C ? B ? 122 1
1042 ATOM 878 O . ALA B 47 ? 60.87300 8.50700 11.28700 1.000 115.92000 O ? B ? 122 1
1043 ATOM 879 CB . ALA B 47 ? 63.09700 9.83200 13.29900 1.000 146.37000 C ? B ? 122 1
1044 ATOM 880 N . VAL B 48 ? 62.83300 7.40100 11.29900 1.000 68.98000 N ? B ? 123 1
1045 ATOM 881 CA . VAL B 48 ? 62.68400 6.89900 9.94200 1.000 68.98000 C ? B ? 123 1
1046 ATOM 882 C . VAL B 48 ? 61.39600 6.10300 9.87100 1.000 68.98000 C ? B ? 123 1
1047 ATOM 883 O . VAL B 48 ? 60.48000 6.47100 9.14500 1.000 68.98000 O ? B ? 123 1
1048 ATOM 884 CB . VAL B 48 ? 63.86300 5.97800 9.53200 1.000 35.08000 C ? B ? 123 1
1049 ATOM 885 CG1 . VAL B 48 ? 63.47100 5.13700 8.32600 1.000 35.08000 C ? B ? 123 1
1050 ATOM 886 CG2 . VAL B 48 ? 65.10400 6.81500 9.21900 1.000 35.08000 C ? B ? 123 1
1051 ATOM 887 N . LEU B 49 ? 61.32200 5.02000 10.64000 1.000 84.09000 N ? B ? 124 1
1052 ATOM 888 CA . LEU B 49 ? 60.13400 4.17700 10.64600 1.000 84.09000 C ? B ? 124 1
1053 ATOM 889 C . LEU B 49 ? 58.88300 4.93900 11.08500 1.000 84.09000 C ? B ? 124 1
1054 ATOM 890 O . LEU B 49 ? 57.82300 4.34900 11.29600 1.000 84.09000 O ? B ? 124 1
1055 ATOM 891 CB . LEU B 49 ? 60.35100 2.96200 11.55000 1.000 177.37000 C ? B ? 124 1
1056 ATOM 892 CG . LEU B 49 ? 60.81300 3.21400 12.98500 1.000 177.37000 C ? B ? 124 1
1057 ATOM 893 CD1 . LEU B 49 ? 59.60200 3.29700 13.90200 1.000 177.37000 C ? B ? 124 1
1058 ATOM 894 CD2 . LEU B 49 ? 61.74100 2.09200 13.42600 1.000 177.37000 C ? B ? 124 1
1059 ATOM 895 N . ALA B 50 ? 59.01300 6.25300 11.22100 1.000 85.08000 N ? B ? 125 1
1060 ATOM 896 CA . ALA B 50 ? 57.89300 7.09900 11.60800 1.000 85.08000 C ? B ? 125 1
1061 ATOM 897 C . ALA B 50 ? 57.55700 8.01400 10.43600 1.000 85.08000 C ? B ? 125 1
1062 ATOM 898 O . ALA B 50 ? 56.43400 8.49700 10.31500 1.000 85.08000 O ? B ? 125 1
1063 ATOM 899 CB . ALA B 50 ? 58.25700 7.92600 12.83300 1.000 95.57000 C ? B ? 125 1
1064 ATOM 900 N . GLU B 51 ? 58.54500 8.23400 9.57100 1.000 135.88000 N ? B ? 126 1
1065 ATOM 901 CA . GLU B 51 ? 58.38900 9.09300 8.40200 1.000 135.88000 C ? B ? 126 1
1066 ATOM 902 C . GLU B 51 ? 58.46500 8.32600 7.08200 1.000 135.88000 C ? B ? 126 1
1067 ATOM 903 O . GLU B 51 ? 57.83400 8.71300 6.10000 1.000 135.88000 O ? B ? 126 1
1068 ATOM 904 CB . GLU B 51 ? 59.46900 10.17500 8.40300 1.000 58.94000 C ? B ? 126 1
1069 ATOM 905 CG . GLU B 51 ? 59.52800 10.99300 9.67300 1.000 58.94000 C ? B ? 126 1
1070 ATOM 906 CD . GLU B 51 ? 59.25200 12.46600 9.43400 1.000 58.94000 C ? B ? 126 1
1071 ATOM 907 OE1 . GLU B 51 ? 60.09000 13.14500 8.78600 1.000 58.94000 O ? B ? 126 1
1072 ATOM 908 OE2 . GLU B 51 ? 58.19400 12.94000 9.90000 1.000 58.94000 O ? B ? 126 1
1073 ATOM 909 N . ARG B 52 ? 59.24400 7.24700 7.07100 1.000 114.57000 N ? B ? 127 1
1074 ATOM 910 CA . ARG B 52 ? 59.44600 6.40700 5.88800 1.000 114.57000 C ? B ? 127 1
1075 ATOM 911 C . ARG B 52 ? 58.27900 6.35800 4.90400 1.000 114.57000 C ? B ? 127 1
1076 ATOM 912 O . ARG B 52 ? 58.48600 6.37600 3.69000 1.000 114.57000 O ? B ? 127 1
1077 ATOM 913 CB . ARG B 52 ? 59.80600 4.98000 6.31500 1.000 170.44000 C ? B ? 127 1
1078 ATOM 914 CG . ARG B 52 ? 60.03700 4.01900 5.15600 1.000 170.44000 C ? B ? 127 1
1079 ATOM 915 CD . ARG B 52 ? 61.44500 3.44600 5.17400 1.000 170.44000 C ? B ? 127 1
1080 ATOM 916 NE . ARG B 52 ? 62.11600 3.61500 3.88800 1.000 170.44000 N ? B ? 127 1
1081 ATOM 917 CZ . ARG B 52 ? 63.37700 3.26800 3.64700 1.000 170.44000 C ? B ? 127 1
1082 ATOM 918 NH1 . ARG B 52 ? 64.11600 2.72700 4.60900 1.000 170.44000 N ? B ? 127 1
1083 ATOM 919 NH2 . ARG B 52 ? 63.90100 3.46500 2.44200 1.000 170.44000 N ? B ? 127 1
1084 ATOM 920 N . GLY B 53 ? 57.05700 6.28600 5.42100 1.000 182.79000 N ? B ? 128 1
1085 ATOM 921 CA . GLY B 53 ? 55.89900 6.23300 4.54700 1.000 182.79000 C ? B ? 128 1
1086 ATOM 922 C . GLY B 53 ? 54.96600 7.41200 4.74100 1.000 182.79000 C ? B ? 128 1
1087 ATOM 923 O . GLY B 53 ? 53.95200 7.29400 5.43000 1.000 182.79000 O ? B ? 128 1
1088 ATOM 924 N . ALA B 54 ? 55.30300 8.54800 4.13400 1.000 100.03000 N ? B ? 129 1
1089 ATOM 925 CA . ALA B 54 ? 54.48400 9.75000 4.25500 1.000 100.03000 C ? B ? 129 1
1090 ATOM 926 C . ALA B 54 ? 55.07400 10.94000 3.49700 1.000 100.03000 C ? B ? 129 1
1091 ATOM 927 O . ALA B 54 ? 56.21800 10.89200 3.03400 1.000 100.03000 O ? B ? 129 1
1092 ATOM 928 CB . ALA B 54 ? 54.31100 10.11100 5.72800 1.000 60.31000 C ? B ? 129 1
1093 ATOM 929 N . PRO B 55 ? 54.28300 12.02300 3.35100 1.000 91.33000 N ? B ? 130 1
1094 ATOM 930 CA . PRO B 55 ? 54.65700 13.27100 2.66100 1.000 91.33000 C ? B ? 130 1
1095 ATOM 931 C . PRO B 55 ? 55.91300 13.95600 3.21900 1.000 91.33000 C ? B ? 130 1
1096 ATOM 932 O . PRO B 55 ? 56.24000 15.08200 2.83800 1.000 91.33000 O ? B ? 130 1
1097 ATOM 933 CB . PRO B 55 ? 53.42300 14.15700 2.83300 1.000 72.81000 C ? B ? 130 1
1098 ATOM 934 CG . PRO B 55 ? 52.29400 13.20200 3.08400 1.000 72.81000 C ? B ? 130 1
1099 ATOM 935 CD . PRO B 55 ? 52.89000 12.06600 3.84000 1.000 72.81000 C ? B ? 130 1
1100 ATOM 936 N . GLY B 56 ? 56.61800 13.26700 4.10800 1.000 41.72000 N ? B ? 131 1
1101 ATOM 937 CA . GLY B 56 ? 57.79400 13.84400 4.72600 1.000 41.72000 C ? B ? 131 1
1102 ATOM 938 C . GLY B 56 ? 59.10200 13.72600 3.99000 1.000 41.72000 C ? B ? 131 1
1103 ATOM 939 O . GLY B 56 ? 59.26000 12.89700 3.09500 1.000 41.72000 O ? B ? 131 1
1104 ATOM 940 N . ALA B 57 ? 60.04800 14.56300 4.40900 1.000 124.25000 N ? B ? 132 1
1105 ATOM 941 CA . ALA B 57 ? 61.38500 14.62600 3.83900 1.000 124.25000 C ? B ? 132 1
1106 ATOM 942 C . ALA B 57 ? 62.13500 13.30100 3.90900 1.000 124.25000 C ? B ? 132 1
1107 ATOM 943 O . ALA B 57 ? 61.57400 12.26800 4.28300 1.000 124.25000 O ? B ? 132 1
1108 ATOM 944 CB . ALA B 57 ? 62.19100 15.71800 4.53500 1.000 110.28000 C ? B ? 132 1
1109 ATOM 945 N . GLN B 58 ? 63.41500 13.35600 3.55500 1.000 131.49000 N ? B ? 133 1
1110 ATOM 946 CA . GLN B 58 ? 64.28600 12.18700 3.52500 1.000 131.49000 C ? B ? 133 1
1111 ATOM 947 C . GLN B 58 ? 64.41900 11.41700 4.83100 1.000 131.49000 C ? B ? 133 1
1112 ATOM 948 O . GLN B 58 ? 65.19500 10.46300 4.90300 1.000 131.49000 O ? B ? 133 1
1113 ATOM 949 CB . GLN B 58 ? 65.67900 12.59100 3.03300 1.000 140.05000 C ? B ? 133 1
1114 ATOM 950 CG . GLN B 58 ? 66.43200 11.48500 2.31300 1.000 140.05000 C ? B ? 133 1
1115 ATOM 951 CD . GLN B 58 ? 67.77700 11.94600 1.79100 1.000 140.05000 C ? B ? 133 1
1116 ATOM 952 OE1 . GLN B 58 ? 67.85800 12.61200 0.76000 1.000 140.05000 O ? B ? 133 1
1117 ATOM 953 NE2 . GLN B 58 ? 68.84300 11.59400 2.50300 1.000 140.05000 N ? B ? 133 1
1118 ATOM 954 N . LEU B 59 ? 63.68200 11.81800 5.86300 1.000 71.35000 N ? B ? 134 1
1119 ATOM 955 CA . LEU B 59 ? 63.74400 11.10200 7.13500 1.000 71.35000 C ? B ? 134 1
1120 ATOM 956 C . LEU B 59 ? 63.05300 9.77100 6.88000 1.000 71.35000 C ? B ? 134 1
1121 ATOM 957 O . LEU B 59 ? 62.28900 9.26400 7.69900 1.000 71.35000 O ? B ? 134 1
1122 ATOM 958 CB . LEU B 59 ? 63.02700 11.88800 8.23800 1.000 62.77000 C ? B ? 134 1
1123 ATOM 959 CG . LEU B 59 ? 63.84800 12.99200 8.92300 1.000 62.77000 C ? B ? 134 1
1124 ATOM 960 CD1 . LEU B 59 ? 63.06600 13.56400 10.09300 1.000 62.77000 C ? B ? 134 1
1125 ATOM 961 CD2 . LEU B 59 ? 65.18900 12.44000 9.39300 1.000 62.77000 C ? B ? 134 1
1126 ATOM 962 N . ILE B 60 ? 63.33900 9.22700 5.70500 1.000 90.58000 N ? B ? 135 1
1127 ATOM 963 CA . ILE B 60 ? 62.78300 7.97300 5.24400 1.000 90.58000 C ? B ? 135 1
1128 ATOM 964 C . ILE B 60 ? 63.91600 6.97600 5.01600 1.000 90.58000 C ? B ? 135 1
1129 ATOM 965 O . ILE B 60 ? 63.72000 5.91900 4.41900 1.000 90.58000 O ? B ? 135 1
1130 ATOM 966 CB . ILE B 60 ? 62.00900 8.18500 3.92000 1.000 102.69000 C ? B ? 135 1
1131 ATOM 967 CG1 . ILE B 60 ? 62.98700 8.47700 2.77800 1.000 102.69000 C ? B ? 135 1
1132 ATOM 968 CG2 . ILE B 60 ? 61.04700 9.36000 4.06000 1.000 102.69000 C ? B ? 135 1
1133 ATOM 969 N . THR B 61 ? 65.10600 7.32400 5.49200 1.000 83.01000 N ? B ? 136 1
1134 ATOM 970 CA . THR B 61 ? 66.27000 6.46000 5.34500 1.000 83.01000 C ? B ? 136 1
1135 ATOM 971 C . THR B 61 ? 67.07800 6.49500 6.62900 1.000 83.01000 C ? B ? 136 1
1136 ATOM 972 O . THR B 61 ? 67.39700 7.57000 7.14500 1.000 83.01000 O ? B ? 136 1
1137 ATOM 973 CB . THR B 61 ? 67.16000 6.92400 4.18500 1.000 95.47000 C ? B ? 136 1
1138 ATOM 974 OG1 . THR B 61 ? 66.33300 7.30100 3.08100 1.000 95.47000 O ? B ? 136 1
1139 ATOM 975 CG2 . THR B 61 ? 68.09000 5.81100 3.74400 1.000 95.47000 C ? B ? 136 1
1140 ATOM 976 N . TYR B 62 ? 67.39800 5.31700 7.14900 1.000 139.80000 N ? B ? 137 1
1141 ATOM 977 CA . TYR B 62 ? 68.16600 5.21800 8.38100 1.000 139.80000 C ? B ? 137 1
1142 ATOM 978 C . TYR B 62 ? 69.48500 5.97800 8.29400 1.000 139.80000 C ? B ? 137 1
1143 ATOM 979 O . TYR B 62 ? 69.81100 6.76100 9.18600 1.000 139.80000 O ? B ? 137 1
1144 ATOM 980 CB . TYR B 62 ? 68.42200 3.75000 8.71700 1.000 214.80000 C ? B ? 137 1
1145 ATOM 981 CG . TYR B 62 ? 67.17100 3.00900 9.12100 1.000 214.80000 C ? B ? 137 1
1146 ATOM 982 CD1 . TYR B 62 ? 66.45900 3.37800 10.26200 1.000 214.80000 C ? B ? 137 1
1147 ATOM 983 CD2 . TYR B 62 ? 66.69300 1.94200 8.36100 1.000 214.80000 C ? B ? 137 1
1148 ATOM 984 CE1 . TYR B 62 ? 65.30000 2.70300 10.63900 1.000 214.80000 C ? B ? 137 1
1149 ATOM 985 CE2 . TYR B 62 ? 65.53300 1.25800 8.72900 1.000 214.80000 C ? B ? 137 1
1150 ATOM 986 CZ . TYR B 62 ? 64.84300 1.64500 9.86900 1.000 214.80000 C ? B ? 137 1
1151 ATOM 987 OH . TYR B 62 ? 63.69800 0.97600 10.24200 1.000 214.80000 O ? B ? 137 1
1152 ATOM 988 N . PRO B 63 ? 70.26000 5.76400 7.21600 1.000 91.29000 N ? B ? 138 1
1153 ATOM 989 CA . PRO B 63 ? 71.54700 6.45900 7.05800 1.000 91.29000 C ? B ? 138 1
1154 ATOM 990 C . PRO B 63 ? 71.39700 7.97500 6.92000 1.000 91.29000 C ? B ? 138 1
1155 ATOM 991 O . PRO B 63 ? 72.39100 8.70600 6.85500 1.000 91.29000 O ? B ? 138 1
1156 ATOM 992 CB . PRO B 63 ? 72.15500 5.83600 5.79700 1.000 116.80000 C ? B ? 138 1
1157 ATOM 993 CG . PRO B 63 ? 71.33900 4.61000 5.51800 1.000 116.80000 C ? B ? 138 1
1158 ATOM 994 CD . PRO B 63 ? 69.98300 4.85700 6.08900 1.000 116.80000 C ? B ? 138 1
1159 ATOM 995 N . ARG B 64 ? 70.14700 8.43300 6.87300 1.000 63.17000 N ? B ? 139 1
1160 ATOM 996 CA . ARG B 64 ? 69.83700 9.85000 6.73500 1.000 63.17000 C ? B ? 139 1
1161 ATOM 997 C . ARG B 64 ? 69.37000 10.40600 8.06700 1.000 63.17000 C ? B ? 139 1
1162 ATOM 998 O . ARG B 64 ? 69.70600 11.52900 8.43000 1.000 63.17000 O ? B ? 139 1
1163 ATOM 999 CB . ARG B 64 ? 68.75100 10.05300 5.67600 1.000 80.88000 C ? B ? 139 1
1164 ATOM 1000 N . ALA B 65 ? 68.59000 9.61600 8.79400 1.000 90.91000 N ? B ? 140 1
1165 ATOM 1001 CA . ALA B 65 ? 68.09700 10.04500 10.09400 1.000 90.91000 C ? B ? 140 1
1166 ATOM 1002 C . ALA B 65 ? 69.28400 10.35000 11.00500 1.000 90.91000 C ? B ? 140 1
1167 ATOM 1003 O . ALA B 65 ? 69.23400 11.28500 11.80200 1.000 90.91000 O ? B ? 140 1
1168 ATOM 1004 CB . ALA B 65 ? 67.22100 8.96000 10.70800 1.000 33.08000 C ? B ? 140 1
1169 ATOM 1005 N . LEU B 66 ? 70.35000 9.56100 10.87600 1.000 96.65000 N ? B ? 141 1
1170 ATOM 1006 CA . LEU B 66 ? 71.56400 9.74100 11.67400 1.000 96.65000 C ? B ? 141 1
1171 ATOM 1007 C . LEU B 66 ? 72.01800 11.18900 11.64500 1.000 96.65000 C ? B ? 141 1
1172 ATOM 1008 O . LEU B 66 ? 71.94800 11.89900 12.64800 1.000 96.65000 O ? B ? 141 1
1173 ATOM 1009 CB . LEU B 66 ? 72.70200 8.88800 11.12200 1.000 90.10000 C ? B ? 141 1
1174 ATOM 1010 CG . LEU B 66 ? 72.76900 7.39200 11.41400 1.000 90.10000 C ? B ? 141 1
1175 ATOM 1011 CD1 . LEU B 66 ? 74.22200 6.94700 11.30700 1.000 90.10000 C ? B ? 141 1
1176 ATOM 1012 CD2 . LEU B 66 ? 72.21200 7.08800 12.78900 1.000 90.10000 C ? B ? 141 1
1177 ATOM 1013 N . TRP B 67 ? 72.50200 11.60600 10.48000 1.000 81.17000 N ? B ? 142 1
1178 ATOM 1014 CA . TRP B 67 ? 72.98400 12.96400 10.26800 1.000 81.17000 C ? B ? 142 1
1179 ATOM 1015 C . TRP B 67 ? 71.95000 13.96600 10.77000 1.000 81.17000 C ? B ? 142 1
1180 ATOM 1016 O . TRP B 67 ? 72.28300 15.11200 11.05000 1.000 81.17000 O ? B ? 142 1
1181 ATOM 1017 CB . TRP B 67 ? 73.28600 13.17900 8.77400 1.000 61.75000 C ? B ? 142 1
1182 ATOM 1018 CG . TRP B 67 ? 73.43300 14.61100 8.34600 1.000 61.75000 C ? B ? 142 1
1183 ATOM 1019 CD1 . TRP B 67 ? 72.56700 15.31700 7.57000 1.000 61.75000 C ? B ? 142 1
1184 ATOM 1020 CD2 . TRP B 67 ? 74.49900 15.51300 8.67800 1.000 61.75000 C ? B ? 142 1
1185 ATOM 1021 NE1 . TRP B 67 ? 73.02000 16.60500 7.39300 1.000 61.75000 N ? B ? 142 1
1186 ATOM 1022 CE2 . TRP B 67 ? 74.20300 16.75400 8.06300 1.000 61.75000 C ? B ? 142 1
1187 ATOM 1023 CE3 . TRP B 67 ? 75.67400 15.39700 9.43200 1.000 61.75000 C ? B ? 142 1
1188 ATOM 1024 CZ2 . TRP B 67 ? 75.03800 17.87100 8.18000 1.000 61.75000 C ? B ? 142 1
1189 ATOM 1025 CZ3 . TRP B 67 ? 76.50700 16.51500 9.54900 1.000 61.75000 C ? B ? 142 1
1190 ATOM 1026 CH2 . TRP B 67 ? 76.18000 17.73300 8.92500 1.000 61.75000 C ? B ? 142 1
1191 ATOM 1027 N . TRP B 68 ? 70.70000 13.52900 10.89500 1.000 58.82000 N ? B ? 143 1
1192 ATOM 1028 CA . TRP B 68 ? 69.64200 14.40600 11.39000 1.000 58.82000 C ? B ? 143 1
1193 ATOM 1029 C . TRP B 68 ? 69.66900 14.43200 12.90800 1.000 58.82000 C ? B ? 143 1
1194 ATOM 1030 O . TRP B 68 ? 69.50500 15.48400 13.52900 1.000 58.82000 O ? B ? 143 1
1195 ATOM 1031 CB . TRP B 68 ? 68.27100 13.92000 10.94900 1.000 32.28000 C ? B ? 143 1
1196 ATOM 1032 CG . TRP B 68 ? 67.18000 14.55900 11.73200 1.000 32.28000 C ? B ? 143 1
1197 ATOM 1033 CD1 . TRP B 68 ? 66.73400 15.84100 11.61800 1.000 32.28000 C ? B ? 143 1
1198 ATOM 1034 CD2 . TRP B 68 ? 66.38900 13.94800 12.75400 1.000 32.28000 C ? B ? 143 1
1199 ATOM 1035 NE1 . TRP B 68 ? 65.70900 16.07200 12.50400 1.000 32.28000 N ? B ? 143 1
1200 ATOM 1036 CE2 . TRP B 68 ? 65.47500 14.92500 13.21400 1.000 32.28000 C ? B ? 143 1
1201 ATOM 1037 CE3 . TRP B 68 ? 66.35900 12.67000 13.32500 1.000 32.28000 C ? B ? 143 1
1202 ATOM 1038 CZ2 . TRP B 68 ? 64.54000 14.66400 14.22000 1.000 32.28000 C ? B ? 143 1
1203 ATOM 1039 CZ3 . TRP B 68 ? 65.43000 12.40800 14.32400 1.000 32.28000 C ? B ? 143 1
1204 ATOM 1040 CH2 . TRP B 68 ? 64.53100 13.40300 14.76200 1.000 32.28000 C ? B ? 143 1
1205 ATOM 1041 N . SER B 69 ? 69.85200 13.25500 13.49800 1.000 56.42000 N ? B ? 144 1
1206 ATOM 1042 CA . SER B 69 ? 69.92400 13.12700 14.94400 1.000 56.42000 C ? B ? 144 1
1207 ATOM 1043 C . SER B 69 ? 71.04800 14.03000 15.41900 1.000 56.42000 C ? B ? 144 1
1208 ATOM 1044 O . SER B 69 ? 70.88700 14.80500 16.35700 1.000 56.42000 O ? B ? 144 1
1209 ATOM 1045 CB . SER B 69 ? 70.22500 11.67700 15.33200 1.000 68.84000 C ? B ? 144 1
1210 ATOM 1046 OG . SER B 69 ? 69.06100 10.87200 15.24700 1.000 68.84000 O ? B ? 144 1
1211 ATOM 1047 N . VAL B 70 ? 72.18600 13.93100 14.74500 1.000 33.40000 N ? B ? 145 1
1212 ATOM 1048 CA . VAL B 70 ? 73.35100 14.72900 15.08500 1.000 33.40000 C ? B ? 145 1
1213 ATOM 1049 C . VAL B 70 ? 73.08700 16.23300 15.01600 1.000 33.40000 C ? B ? 145 1
1214 ATOM 1050 O . VAL B 70 ? 73.31200 16.94500 15.99600 1.000 33.40000 O ? B ? 145 1
1215 ATOM 1051 CB . VAL B 70 ? 74.53800 14.39000 14.16100 1.000 28.97000 C ? B ? 145 1
1216 ATOM 1052 CG1 . VAL B 70 ? 75.73200 15.28200 14.49400 1.000 28.97000 C ? B ? 145 1
1217 ATOM 1053 CG2 . VAL B 70 ? 74.89500 12.91300 14.30200 1.000 28.97000 C ? B ? 145 1
1218 ATOM 1054 N . GLU B 71 ? 72.62800 16.71700 13.86400 1.000 75.47000 N ? B ? 146 1
1219 ATOM 1055 CA . GLU B 71 ? 72.34600 18.14400 13.69500 1.000 75.47000 C ? B ? 146 1
1220 ATOM 1056 C . GLU B 71 ? 71.34700 18.57400 14.75400 1.000 75.47000 C ? B ? 146 1
1221 ATOM 1057 O . GLU B 71 ? 71.53200 19.59100 15.41900 1.000 75.47000 O ? B ? 146 1
1222 ATOM 1058 CB . GLU B 71 ? 71.77900 18.43600 12.29500 1.000 59.15000 C ? B ? 146 1
1223 ATOM 1059 N . THR B 72 ? 70.29500 17.78200 14.91500 1.000 55.69000 N ? B ? 147 1
1224 ATOM 1060 CA . THR B 72 ? 69.26100 18.07400 15.90000 1.000 55.69000 C ? B ? 147 1
1225 ATOM 1061 C . THR B 72 ? 69.84600 18.11800 17.31400 1.000 55.69000 C ? B ? 147 1
1226 ATOM 1062 O . THR B 72 ? 69.64800 19.08800 18.05500 1.000 55.69000 O ? B ? 147 1
1227 ATOM 1063 CB . THR B 72 ? 68.14500 17.00300 15.87300 1.000 90.47000 C ? B ? 147 1
1228 ATOM 1064 OG1 . THR B 72 ? 67.55500 16.94800 14.56600 1.000 90.47000 O ? B ? 147 1
1229 ATOM 1065 CG2 . THR B 72 ? 67.07300 17.33100 16.90500 1.000 90.47000 C ? B ? 147 1
1230 ATOM 1066 N . ALA B 73 ? 70.56100 17.05000 17.66900 1.000 51.66000 N ? B ? 148 1
1231 ATOM 1067 CA . ALA B 73 ? 71.18600 16.90800 18.97700 1.000 51.66000 C ? B ? 148 1
1232 ATOM 1068 C . ALA B 73 ? 72.14400 18.04800 19.27200 1.000 51.66000 C ? B ? 148 1
1233 ATOM 1069 O . ALA B 73 ? 72.22800 18.51900 20.40100 1.000 51.66000 O ? B ? 148 1
1234 ATOM 1070 CB . ALA B 73 ? 71.91800 15.58100 19.05700 1.000 58.83000 C ? B ? 148 1
1235 ATOM 1071 N . THR B 74 ? 72.88200 18.48000 18.26200 1.000 23.11000 N ? B ? 149 1
1236 ATOM 1072 CA . THR B 74 ? 73.81200 19.58200 18.44900 1.000 23.11000 C ? B ? 149 1
1237 ATOM 1073 C . THR B 74 ? 72.98700 20.84700 18.42600 1.000 23.11000 C ? B ? 149 1
1238 ATOM 1074 O . THR B 74 ? 73.45300 21.91800 18.82300 1.000 23.11000 O ? B ? 149 1
1239 ATOM 1075 CB . THR B 74 ? 74.80200 19.68400 17.29800 1.000 49.69000 C ? B ? 149 1
1240 ATOM 1076 OG1 . THR B 74 ? 75.31600 18.38700 16.99200 1.000 49.69000 O ? B ? 149 1
1241 ATOM 1077 CG2 . THR B 74 ? 75.93600 20.61600 17.66300 1.000 49.69000 C ? B ? 149 1
1242 ATOM 1078 N . THR B 75 ? 71.74600 20.69100 17.97200 1.000 73.54000 N ? B ? 150 1
1243 ATOM 1079 CA . THR B 75 ? 70.79200 21.78300 17.80400 1.000 73.54000 C ? B ? 150 1
1244 ATOM 1080 C . THR B 75 ? 71.43500 22.87100 16.95800 1.000 73.54000 C ? B ? 150 1
1245 ATOM 1081 O . THR B 75 ? 71.85500 23.91600 17.44000 1.000 73.54000 O ? B ? 150 1
1246 ATOM 1082 CB . THR B 75 ? 70.29100 22.37800 19.14400 1.000 51.43000 C ? B ? 150 1
1247 ATOM 1083 OG1 . THR B 75 ? 70.41400 23.80500 19.11300 1.000 51.43000 O ? B ? 150 1
1248 ATOM 1084 CG2 . THR B 75 ? 71.05800 21.82000 20.31400 1.000 51.43000 C ? B ? 150 1
1249 ATOM 1085 N . VAL B 76 ? 71.52600 22.57600 15.67100 1.000 146.59000 N ? B ? 151 1
1250 ATOM 1086 CA . VAL B 76 ? 72.09900 23.48000 14.70000 1.000 146.59000 C ? B ? 151 1
1251 ATOM 1087 C . VAL B 76 ? 71.00200 23.69900 13.66100 1.000 146.59000 C ? B ? 151 1
1252 ATOM 1088 O . VAL B 76 ? 70.95000 24.73000 12.99200 1.000 146.59000 O ? B ? 151 1
1253 ATOM 1089 CB . VAL B 76 ? 73.33700 22.84300 14.05600 1.000 55.21000 C ? B ? 151 1
1254 ATOM 1090 CG1 . VAL B 76 ? 74.12100 23.87900 13.30300 1.000 55.21000 C ? B ? 151 1
1255 ATOM 1091 CG2 . VAL B 76 ? 74.20800 22.20800 15.13000 1.000 55.21000 C ? B ? 151 1
1256 ATOM 1092 N . GLY B 77 ? 70.11700 22.71000 13.56000 1.000 130.62000 N ? B ? 152 1
1257 ATOM 1093 CA . GLY B 77 ? 68.99800 22.76300 12.63500 1.000 130.62000 C ? B ? 152 1
1258 ATOM 1094 C . GLY B 77 ? 69.34500 23.31300 11.27300 1.000 130.62000 C ? B ? 152 1
1259 ATOM 1095 O . GLY B 77 ? 69.03700 24.45900 10.96700 1.000 130.62000 O ? B ? 152 1
1260 ATOM 1096 N . TYR B 78 ? 69.98300 22.49200 10.44900 1.000 53.28000 N ? B ? 153 1
1261 ATOM 1097 CA . TYR B 78 ? 70.36700 22.93000 9.11600 1.000 53.28000 C ? B ? 153 1
1262 ATOM 1098 C . TYR B 78 ? 69.13100 23.25100 8.32400 1.000 53.28000 C ? B ? 153 1
1263 ATOM 1099 O . TYR B 78 ? 69.12200 24.20600 7.56100 1.000 53.28000 O ? B ? 153 1
1264 ATOM 1100 CB . TYR B 78 ? 71.17600 21.84600 8.40000 1.000 36.75000 C ? B ? 153 1
1265 ATOM 1101 CG . TYR B 78 ? 72.66200 22.02900 8.56600 1.000 36.75000 C ? B ? 153 1
1266 ATOM 1102 CD1 . TYR B 78 ? 73.25000 23.28900 8.39300 1.000 36.75000 C ? B ? 153 1
1267 ATOM 1103 CD2 . TYR B 78 ? 73.47300 20.96500 8.95900 1.000 36.75000 C ? B ? 153 1
1268 ATOM 1104 CE1 . TYR B 78 ? 74.61700 23.48900 8.61600 1.000 36.75000 C ? B ? 153 1
1269 ATOM 1105 CE2 . TYR B 78 ? 74.84500 21.14800 9.18700 1.000 36.75000 C ? B ? 153 1
1270 ATOM 1106 CZ . TYR B 78 ? 75.41400 22.41300 9.01600 1.000 36.75000 C ? B ? 153 1
1271 ATOM 1107 OH . TYR B 78 ? 76.76800 22.59700 9.24700 1.000 36.75000 O ? B ? 153 1
1272 ATOM 1108 N . GLY B 79 ? 68.08500 22.45600 8.53200 1.000 41.45000 N ? B ? 154 1
1273 ATOM 1109 CA . GLY B 79 ? 66.84300 22.65300 7.81000 1.000 41.45000 C ? B ? 154 1
1274 ATOM 1110 C . GLY B 79 ? 66.78900 21.68500 6.63900 1.000 41.45000 C ? B ? 154 1
1275 ATOM 1111 O . GLY B 79 ? 65.72700 21.40500 6.07800 1.000 41.45000 O ? B ? 154 1
1276 ATOM 1112 N . ASP B 80 ? 67.96100 21.17600 6.27700 1.000 42.91000 N ? B ? 155 1
1277 ATOM 1113 CA . ASP B 80 ? 68.10600 20.21700 5.19100 1.000 42.91000 C ? B ? 155 1
1278 ATOM 1114 C . ASP B 80 ? 67.22100 18.99700 5.45100 1.000 42.91000 C ? B ? 155 1
1279 ATOM 1115 O . ASP B 80 ? 66.84800 18.28700 4.52300 1.000 42.91000 O ? B ? 155 1
1280 ATOM 1116 CB . ASP B 80 ? 69.56600 19.77500 5.09400 1.000 58.15000 C ? B ? 155 1
1281 ATOM 1117 CG . ASP B 80 ? 69.91300 18.68000 6.09400 1.000 58.15000 C ? B ? 155 1
1282 ATOM 1118 OD1 . ASP B 80 ? 70.00400 18.96200 7.32200 1.000 58.15000 O ? B ? 155 1
1283 ATOM 1119 OD2 . ASP B 80 ? 70.09100 17.53000 5.63700 1.000 58.15000 O ? B ? 155 1
1284 ATOM 1120 N . LEU B 81 ? 66.90000 18.75800 6.72100 1.000 60.81000 N ? B ? 156 1
1285 ATOM 1121 CA . LEU B 81 ? 66.06400 17.62700 7.11500 1.000 60.81000 C ? B ? 156 1
1286 ATOM 1122 C . LEU B 81 ? 65.32400 17.89100 8.42700 1.000 60.81000 C ? B ? 156 1
1287 ATOM 1123 O . LEU B 81 ? 65.84300 18.57100 9.31600 1.000 60.81000 O ? B ? 156 1
1288 ATOM 1124 CB . LEU B 81 ? 66.92000 16.36600 7.27700 1.000 54.62000 C ? B ? 156 1
1289 ATOM 1125 CG . LEU B 81 ? 67.68500 15.81800 6.07200 1.000 54.62000 C ? B ? 156 1
1290 ATOM 1126 CD1 . LEU B 81 ? 68.43800 14.57100 6.47800 1.000 54.62000 C ? B ? 156 1
1291 ATOM 1127 CD2 . LEU B 81 ? 66.72700 15.49000 4.95700 1.000 54.62000 C ? B ? 156 1
1292 ATOM 1128 N . TYR B 82 ? 64.11100 17.34400 8.52800 1.000 36.04000 N ? B ? 157 1
1293 ATOM 1129 CA . TYR B 82 ? 63.26300 17.46400 9.71700 1.000 36.04000 C ? B ? 157 1
1294 ATOM 1130 C . TYR B 82 ? 62.00400 16.58700 9.65700 1.000 36.04000 C ? B ? 157 1
1295 ATOM 1131 O . TYR B 82 ? 61.50900 16.24800 8.58300 1.000 36.04000 O ? B ? 157 1
1296 ATOM 1132 CB . TYR B 82 ? 62.85600 18.91700 9.94900 1.000 101.73000 C ? B ? 157 1
1297 ATOM 1133 CG . TYR B 82 ? 62.17800 19.57300 8.78000 1.000 101.73000 C ? B ? 157 1
1298 ATOM 1134 CD1 . TYR B 82 ? 62.90600 19.95500 7.65600 1.000 101.73000 C ? B ? 157 1
1299 ATOM 1135 CD2 . TYR B 82 ? 60.82000 19.86600 8.81800 1.000 101.73000 C ? B ? 157 1
1300 ATOM 1136 CE1 . TYR B 82 ? 62.30200 20.62000 6.60000 1.000 101.73000 C ? B ? 157 1
1301 ATOM 1137 CE2 . TYR B 82 ? 60.20500 20.53000 7.76900 1.000 101.73000 C ? B ? 157 1
1302 ATOM 1138 CZ . TYR B 82 ? 60.95300 20.90700 6.66300 1.000 101.73000 C ? B ? 157 1
1303 ATOM 1139 OH . TYR B 82 ? 60.35700 21.59200 5.62900 1.000 101.73000 O ? B ? 157 1
1304 ATOM 1140 N . PRO B 83 ? 61.47400 16.19700 10.82400 1.000 49.05000 N ? B ? 158 1
1305 ATOM 1141 CA . PRO B 83 ? 60.27700 15.36000 10.81800 1.000 49.05000 C ? B ? 158 1
1306 ATOM 1142 C . PRO B 83 ? 58.99200 16.13300 10.53500 1.000 49.05000 C ? B ? 158 1
1307 ATOM 1143 O . PRO B 83 ? 58.89000 17.33100 10.80400 1.000 49.05000 O ? B ? 158 1
1308 ATOM 1144 CB . PRO B 83 ? 60.27600 14.73600 12.20600 1.000 65.61000 C ? B ? 158 1
1309 ATOM 1145 CG . PRO B 83 ? 60.93300 15.75200 13.05700 1.000 65.61000 C ? B ? 158 1
1310 ATOM 1146 CD . PRO B 83 ? 61.93600 16.48100 12.19300 1.000 65.61000 C ? B ? 158 1
1311 ATOM 1147 N . VAL B 84 ? 58.01700 15.42300 9.97700 1.000 69.60000 N ? B ? 159 1
1312 ATOM 1148 CA . VAL B 84 ? 56.71600 15.98900 9.65100 1.000 69.60000 C ? B ? 159 1
1313 ATOM 1149 C . VAL B 84 ? 55.66400 15.08900 10.26600 1.000 69.60000 C ? B ? 159 1
1314 ATOM 1150 O . VAL B 84 ? 54.49800 15.45500 10.37000 1.000 69.60000 O ? B ? 159 1
1315 ATOM 1151 CB . VAL B 84 ? 56.47700 16.04000 8.13900 1.000 94.21000 C ? B ? 159 1
1316 ATOM 1152 CG1 . VAL B 84 ? 55.52500 17.17800 7.81300 1.000 94.21000 C ? B ? 159 1
1317 ATOM 1153 CG2 . VAL B 84 ? 57.79700 16.21200 7.40500 1.000 94.21000 C ? B ? 159 1
1318 ATOM 1154 N . THR B 85 ? 56.09400 13.89700 10.65800 1.000 106.20000 N ? B ? 160 1
1319 ATOM 1155 CA . THR B 85 ? 55.21800 12.93200 11.29600 1.000 106.20000 C ? B ? 160 1
1320 ATOM 1156 C . THR B 85 ? 55.05700 13.39900 12.73300 1.000 106.20000 C ? B ? 160 1
1321 ATOM 1157 O . THR B 85 ? 56.04300 13.76200 13.37500 1.000 106.20000 O ? B ? 160 1
1322 ATOM 1158 CB . THR B 85 ? 55.85400 11.53800 11.33300 1.000 70.98000 C ? B ? 160 1
1323 ATOM 1159 OG1 . THR B 85 ? 56.59300 11.31000 10.12800 1.000 70.98000 O ? B ? 160 1
1324 ATOM 1160 CG2 . THR B 85 ? 54.77800 10.47400 11.50300 1.000 70.98000 C ? B ? 160 1
1325 ATOM 1161 N . LEU B 86 ? 53.83100 13.39600 13.24600 1.000 144.22000 N ? B ? 161 1
1326 ATOM 1162 CA . LEU B 86 ? 53.61200 13.82700 14.62300 1.000 144.22000 C ? B ? 161 1
1327 ATOM 1163 C . LEU B 86 ? 54.63000 13.13400 15.52600 1.000 144.22000 C ? B ? 161 1
1328 ATOM 1164 O . LEU B 86 ? 55.30400 13.77900 16.33000 1.000 144.22000 O ? B ? 161 1
1329 ATOM 1165 CB . LEU B 86 ? 52.19300 13.48100 15.07800 1.000 194.89000 C ? B ? 161 1
1330 ATOM 1166 CG . LEU B 86 ? 51.73600 14.20700 16.34800 1.000 194.89000 C ? B ? 161 1
1331 ATOM 1167 CD1 . LEU B 86 ? 51.63000 15.70100 16.07400 1.000 194.89000 C ? B ? 161 1
1332 ATOM 1168 CD2 . LEU B 86 ? 50.39800 13.64500 16.81200 1.000 194.89000 C ? B ? 161 1
1333 ATOM 1169 N . TRP B 87 ? 54.74000 11.81800 15.37100 1.000 86.76000 N ? B ? 162 1
1334 ATOM 1170 CA . TRP B 87 ? 55.67600 11.02200 16.14800 1.000 86.76000 C ? B ? 162 1
1335 ATOM 1171 C . TRP B 87 ? 57.10100 11.44500 15.82000 1.000 86.76000 C ? B ? 162 1
1336 ATOM 1172 O . TRP B 87 ? 57.88800 11.76800 16.70800 1.000 86.76000 O ? B ? 162 1
1337 ATOM 1173 CB . TRP B 87 ? 55.48500 9.53600 15.83300 1.000 178.09000 C ? B ? 162 1
1338 ATOM 1174 CG . TRP B 87 ? 54.58900 8.81700 16.80100 1.000 178.09000 C ? B ? 162 1
1339 ATOM 1175 CD1 . TRP B 87 ? 54.65900 7.50000 17.15600 1.000 178.09000 C ? B ? 162 1
1340 ATOM 1176 CD2 . TRP B 87 ? 53.49600 9.37600 17.54500 1.000 178.09000 C ? B ? 162 1
1341 ATOM 1177 NE1 . TRP B 87 ? 53.68100 7.20500 18.07400 1.000 178.09000 N ? B ? 162 1
1342 ATOM 1178 CE2 . TRP B 87 ? 52.95300 8.33700 18.33000 1.000 178.09000 C ? B ? 162 1
1343 ATOM 1179 CE3 . TRP B 87 ? 52.92300 10.65300 17.62400 1.000 178.09000 C ? B ? 162 1
1344 ATOM 1180 CZ2 . TRP B 87 ? 51.86400 8.53700 19.18600 1.000 178.09000 C ? B ? 162 1
1345 ATOM 1181 CZ3 . TRP B 87 ? 51.83900 10.85100 18.47600 1.000 178.09000 C ? B ? 162 1
1346 ATOM 1182 CH2 . TRP B 87 ? 51.32300 9.79700 19.24400 1.000 178.09000 C ? B ? 162 1
1347 ATOM 1183 N . GLY B 88 ? 57.42800 11.44100 14.53600 1.000 49.94000 N ? B ? 163 1
1348 ATOM 1184 CA . GLY B 88 ? 58.75900 11.83600 14.12500 1.000 49.94000 C ? B ? 163 1
1349 ATOM 1185 C . GLY B 88 ? 59.17300 13.12100 14.80800 1.000 49.94000 C ? B ? 163 1
1350 ATOM 1186 O . GLY B 88 ? 60.35800 13.32900 15.06400 1.000 49.94000 O ? B ? 163 1
1351 ATOM 1187 N . ARG B 89 ? 58.19500 13.98000 15.10600 1.000 45.45000 N ? B ? 164 1
1352 ATOM 1188 CA . ARG B 89 ? 58.46100 15.25600 15.77200 1.000 45.45000 C ? B ? 164 1
1353 ATOM 1189 C . ARG B 89 ? 58.79400 15.00700 17.23600 1.000 45.45000 C ? B ? 164 1
1354 ATOM 1190 O . ARG B 89 ? 59.59000 15.72500 17.83900 1.000 45.45000 O ? B ? 164 1
1355 ATOM 1191 CB . ARG B 89 ? 57.25000 16.18300 15.66200 1.000 92.12000 C ? B ? 164 1
1356 ATOM 1192 CG . ARG B 89 ? 56.82100 16.45100 14.23000 1.000 92.12000 C ? B ? 164 1
1357 ATOM 1193 CD . ARG B 89 ? 56.53200 17.92100 13.98200 1.000 92.12000 C ? B ? 164 1
1358 ATOM 1194 NE . ARG B 89 ? 56.94300 18.33700 12.64200 1.000 92.12000 N ? B ? 164 1
1359 ATOM 1195 CZ . ARG B 89 ? 56.22700 19.12500 11.84400 1.000 92.12000 C ? B ? 164 1
1360 ATOM 1196 NH1 . ARG B 89 ? 55.05000 19.59200 12.24400 1.000 92.12000 N ? B ? 164 1
1361 ATOM 1197 NH2 . ARG B 89 ? 56.68700 19.44700 10.64100 1.000 92.12000 N ? B ? 164 1
1362 ATOM 1198 N . CYS B 90 ? 58.18000 13.98100 17.80700 1.000 79.55000 N ? B ? 165 1
1363 ATOM 1199 CA . CYS B 90 ? 58.44500 13.63700 19.19100 1.000 79.55000 C ? B ? 165 1
1364 ATOM 1200 C . CYS B 90 ? 59.90100 13.22900 19.25400 1.000 79.55000 C ? B ? 165 1
1365 ATOM 1201 O . CYS B 90 ? 60.69500 13.85200 19.95500 1.000 79.55000 O ? B ? 165 1
1366 ATOM 1202 CB . CYS B 90 ? 57.55800 12.47600 19.63900 1.000 115.53000 C ? B ? 165 1
1367 ATOM 1203 SG . CYS B 90 ? 56.03400 12.99800 20.46000 1.000 115.53000 S ? B ? 165 1
1368 ATOM 1204 N . VAL B 91 ? 60.24400 12.19000 18.50100 1.000 33.46000 N ? B ? 166 1
1369 ATOM 1205 CA . VAL B 91 ? 61.61400 11.69700 18.45700 1.000 33.46000 C ? B ? 166 1
1370 ATOM 1206 C . VAL B 91 ? 62.58400 12.86800 18.33900 1.000 33.46000 C ? B ? 166 1
1371 ATOM 1207 O . VAL B 91 ? 63.69400 12.83300 18.88700 1.000 33.46000 O ? B ? 166 1
1372 ATOM 1208 CB . VAL B 91 ? 61.82100 10.73300 17.27000 1.000 14.94000 C ? B ? 166 1
1373 ATOM 1209 CG1 . VAL B 91 ? 63.25700 10.21700 17.22900 1.000 14.94000 C ? B ? 166 1
1374 ATOM 1210 CG2 . VAL B 91 ? 60.85400 9.57000 17.39700 1.000 14.94000 C ? B ? 166 1
1375 ATOM 1211 N . ALA B 92 ? 62.16400 13.91200 17.63400 1.000 36.70000 N ? B ? 167 1
1376 ATOM 1212 CA . ALA B 92 ? 63.00900 15.08800 17.48300 1.000 36.70000 C ? B ? 167 1
1377 ATOM 1213 C . ALA B 92 ? 63.23200 15.71600 18.86700 1.000 36.70000 C ? B ? 167 1
1378 ATOM 1214 O . ALA B 92 ? 64.37000 15.85900 19.33300 1.000 36.70000 O ? B ? 167 1
1379 ATOM 1215 CB . ALA B 92 ? 62.34700 16.08800 16.54800 1.000 77.48000 C ? B ? 167 1
1380 ATOM 1216 N . VAL B 93 ? 62.13400 16.08100 19.52400 1.000 83.08000 N ? B ? 168 1
1381 ATOM 1217 CA . VAL B 93 ? 62.20600 16.68800 20.84500 1.000 83.08000 C ? B ? 168 1
1382 ATOM 1218 C . VAL B 93 ? 63.19200 15.91500 21.71000 1.000 83.08000 C ? B ? 168 1
1383 ATOM 1219 O . VAL B 93 ? 64.14400 16.47800 22.24200 1.000 83.08000 O ? B ? 168 1
1384 ATOM 1220 CB . VAL B 93 ? 60.82600 16.69400 21.52900 1.000 42.20000 C ? B ? 168 1
1385 ATOM 1221 CG1 . VAL B 93 ? 60.98200 16.50800 23.02600 1.000 42.20000 C ? B ? 168 1
1386 ATOM 1222 CG2 . VAL B 93 ? 60.11200 17.99900 21.23900 1.000 42.20000 C ? B ? 168 1
1387 ATOM 1223 N . VAL B 94 ? 62.95900 14.61700 21.84200 1.000 34.68000 N ? B ? 169 1
1388 ATOM 1224 CA . VAL B 94 ? 63.83300 13.77700 22.63900 1.000 34.68000 C ? B ? 169 1
1389 ATOM 1225 C . VAL B 94 ? 65.28600 13.96100 22.23500 1.000 34.68000 C ? B ? 169 1
1390 ATOM 1226 O . VAL B 94 ? 66.10300 14.43800 23.02800 1.000 34.68000 O ? B ? 169 1
1391 ATOM 1227 CB . VAL B 94 ? 63.47500 12.29400 22.47800 1.000 45.50000 C ? B ? 169 1
1392 ATOM 1228 CG1 . VAL B 94 ? 64.68400 11.41600 22.81500 1.000 45.50000 C ? B ? 169 1
1393 ATOM 1229 CG2 . VAL B 94 ? 62.28700 11.95800 23.36700 1.000 45.50000 C ? B ? 169 1
1394 ATOM 1230 N . VAL B 95 ? 65.60900 13.58300 21.00100 1.000 37.44000 N ? B ? 170 1
1395 ATOM 1231 CA . VAL B 95 ? 66.97900 13.70100 20.52200 1.000 37.44000 C ? B ? 170 1
1396 ATOM 1232 C . VAL B 95 ? 67.51100 15.11800 20.72500 1.000 37.44000 C ? B ? 170 1
1397 ATOM 1233 O . VAL B 95 ? 68.71500 15.35800 20.63700 1.000 37.44000 O ? B ? 170 1
1398 ATOM 1234 CB . VAL B 95 ? 67.08600 13.31900 19.03800 1.000 65.46000 C ? B ? 170 1
1399 ATOM 1235 CG1 . VAL B 95 ? 66.26400 14.26700 18.21100 1.000 65.46000 C ? B ? 170 1
1400 ATOM 1236 CG2 . VAL B 95 ? 68.53800 13.34700 18.59200 1.000 65.46000 C ? B ? 170 1
1401 ATOM 1237 N . MET B 96 ? 66.61500 16.05700 21.00100 1.000 69.60000 N ? B ? 171 1
1402 ATOM 1238 CA . MET B 96 ? 67.04000 17.42200 21.22800 1.000 69.60000 C ? B ? 171 1
1403 ATOM 1239 C . MET B 96 ? 67.55500 17.58400 22.64700 1.000 69.60000 C ? B ? 171 1
1404 ATOM 1240 O . MET B 96 ? 68.74200 17.82600 22.85000 1.000 69.60000 O ? B ? 171 1
1405 ATOM 1241 CB . MET B 96 ? 65.89600 18.39100 20.99700 1.000 63.55000 C ? B ? 171 1
1406 ATOM 1242 CG . MET B 96 ? 66.09000 19.26600 19.79400 1.000 63.55000 C ? B ? 171 1
1407 ATOM 1243 SD . MET B 96 ? 64.55200 19.35300 18.92500 1.000 63.55000 S ? B ? 171 1
1408 ATOM 1244 CE . MET B 96 ? 64.23000 21.10800 18.95100 1.000 63.55000 C ? B ? 171 1
1409 ATOM 1245 N . VAL B 97 ? 66.67200 17.45000 23.63400 1.000 83.36000 N ? B ? 172 1
1410 ATOM 1246 CA . VAL B 97 ? 67.09400 17.59600 25.02500 1.000 83.36000 C ? B ? 172 1
1411 ATOM 1247 C . VAL B 97 ? 68.34000 16.76300 25.27200 1.000 83.36000 C ? B ? 172 1
1412 ATOM 1248 O . VAL B 97 ? 69.31100 17.24800 25.84700 1.000 83.36000 O ? B ? 172 1
1413 ATOM 1249 CB . VAL B 97 ? 65.97800 17.17500 26.02000 1.000 82.94000 C ? B ? 172 1
1414 ATOM 1250 CG1 . VAL B 97 ? 64.62200 17.50300 25.43300 1.000 82.94000 C ? B ? 172 1
1415 ATOM 1251 CG2 . VAL B 97 ? 66.07900 15.69200 26.35800 1.000 82.94000 C ? B ? 172 1
1416 ATOM 1252 N . ALA B 98 ? 68.31100 15.51400 24.81900 1.000 38.06000 N ? B ? 173 1
1417 ATOM 1253 CA . ALA B 98 ? 69.45100 14.62300 24.97500 1.000 38.06000 C ? B ? 173 1
1418 ATOM 1254 C . ALA B 98 ? 70.72800 15.42100 24.74700 1.000 38.06000 C ? B ? 173 1
1419 ATOM 1255 O . ALA B 98 ? 71.69000 15.30300 25.49400 1.000 38.06000 O ? B ? 173 1
1420 ATOM 1256 CB . ALA B 98 ? 69.36500 13.48800 23.97000 1.000 34.71000 C ? B ? 173 1
1421 ATOM 1257 N . GLY B 99 ? 70.72200 16.25000 23.71400 1.000 42.71000 N ? B ? 174 1
1422 ATOM 1258 CA . GLY B 99 ? 71.88600 17.05600 23.41600 1.000 42.71000 C ? B ? 174 1
1423 ATOM 1259 C . GLY B 99 ? 72.05200 18.25200 24.33800 1.000 42.71000 C ? B ? 174 1
1424 ATOM 1260 O . GLY B 99 ? 73.13100 18.45500 24.89400 1.000 42.71000 O ? B ? 174 1
1425 ATOM 1261 N . ILE B 100 ? 71.00100 19.05300 24.49600 1.000 89.67000 N ? B ? 175 1
1426 ATOM 1262 CA . ILE B 100 ? 71.07500 20.22900 25.35900 1.000 89.67000 C ? B ? 175 1
1427 ATOM 1263 C . ILE B 100 ? 71.54000 19.78800 26.73600 1.000 89.67000 C ? B ? 175 1
1428 ATOM 1264 O . ILE B 100 ? 72.26700 20.49900 27.42900 1.000 89.67000 O ? B ? 175 1
1429 ATOM 1265 CB . ILE B 100 ? 69.69700 20.91100 25.53200 1.000 101.80000 C ? B ? 175 1
1430 ATOM 1266 CG1 . ILE B 100 ? 68.97200 20.99700 24.19000 1.000 101.80000 C ? B ? 175 1
1431 ATOM 1267 CG2 . ILE B 100 ? 69.87700 22.30400 26.12500 1.000 101.80000 C ? B ? 175 1
1432 ATOM 1268 CD1 . ILE B 100 ? 67.54900 21.49600 24.30800 1.000 101.80000 C ? B ? 175 1
1433 ATOM 1269 N . THR B 101 ? 71.11000 18.59200 27.11200 1.000 33.13000 N ? B ? 176 1
1434 ATOM 1270 CA . THR B 101 ? 71.42400 18.00500 28.39600 1.000 33.13000 C ? B ? 176 1
1435 ATOM 1271 C . THR B 101 ? 72.77000 17.29200 28.39200 1.000 33.13000 C ? B ? 176 1
1436 ATOM 1272 O . THR B 101 ? 73.68800 17.71200 29.08200 1.000 33.13000 O ? B ? 176 1
1437 ATOM 1273 CB . THR B 101 ? 70.29800 17.03900 28.79300 1.000 40.71000 C ? B ? 176 1
1438 ATOM 1274 OG1 . THR B 101 ? 69.34100 17.75400 29.58000 1.000 40.71000 O ? B ? 176 1
1439 ATOM 1275 CG2 . THR B 101 ? 70.83300 15.83400 29.56000 1.000 40.71000 C ? B ? 176 1
1440 ATOM 1276 N . SER B 102 ? 72.90100 16.22300 27.61700 1.000 74.82000 N ? B ? 177 1
1441 ATOM 1277 CA . SER B 102 ? 74.16300 15.49900 27.57400 1.000 74.82000 C ? B ? 177 1
1442 ATOM 1278 C . SER B 102 ? 75.35000 16.46000 27.52000 1.000 74.82000 C ? B ? 177 1
1443 ATOM 1279 O . SER B 102 ? 76.40300 16.19300 28.09700 1.000 74.82000 O ? B ? 177 1
1444 ATOM 1280 CB . SER B 102 ? 74.20900 14.56800 26.36000 1.000 129.14000 C ? B ? 177 1
1445 ATOM 1281 OG . SER B 102 ? 75.40700 14.74800 25.62000 1.000 129.14000 O ? B ? 177 1
1446 ATOM 1282 N . PHE B 103 ? 75.18300 17.58500 26.83500 1.000 82.30000 N ? B ? 178 1
1447 ATOM 1283 CA . PHE B 103 ? 76.26700 18.54900 26.72500 1.000 82.30000 C ? B ? 178 1
1448 ATOM 1284 C . PHE B 103 ? 76.36300 19.43800 27.94900 1.000 82.30000 C ? B ? 178 1
1449 ATOM 1285 O . PHE B 103 ? 77.45000 19.86700 28.32400 1.000 82.30000 O ? B ? 178 1
1450 ATOM 1286 CB . PHE B 103 ? 76.09400 19.39700 25.46800 1.000 64.16000 C ? B ? 178 1
1451 ATOM 1287 CG . PHE B 103 ? 76.81300 18.84400 24.28000 1.000 64.16000 C ? B ? 178 1
1452 ATOM 1288 CD1 . PHE B 103 ? 78.20000 18.80900 24.25300 1.000 64.16000 C ? B ? 178 1
1453 ATOM 1289 CD2 . PHE B 103 ? 76.11100 18.31900 23.20800 1.000 64.16000 C ? B ? 178 1
1454 ATOM 1290 CE1 . PHE B 103 ? 78.88100 18.25800 23.17500 1.000 64.16000 C ? B ? 178 1
1455 ATOM 1291 CE2 . PHE B 103 ? 76.78000 17.76600 22.12600 1.000 64.16000 C ? B ? 178 1
1456 ATOM 1292 CZ . PHE B 103 ? 78.17000 17.73500 22.11100 1.000 64.16000 C ? B ? 178 1
1457 ATOM 1293 N . GLY B 104 ? 75.22400 19.70700 28.57500 1.000 89.20000 N ? B ? 179 1
1458 ATOM 1294 CA . GLY B 104 ? 75.21500 20.54100 29.76500 1.000 89.20000 C ? B ? 179 1
1459 ATOM 1295 C . GLY B 104 ? 76.11700 19.97400 30.84100 1.000 89.20000 C ? B ? 179 1
1460 ATOM 1296 O . GLY B 104 ? 76.92800 20.69100 31.42400 1.000 89.20000 O ? B ? 179 1
1461 ATOM 1297 N . LEU B 105 ? 75.97200 18.68000 31.10200 1.000 68.52000 N ? B ? 180 1
1462 ATOM 1298 CA . LEU B 105 ? 76.78700 18.01300 32.09800 1.000 68.52000 C ? B ? 180 1
1463 ATOM 1299 C . LEU B 105 ? 78.25700 18.31700 31.84300 1.000 68.52000 C ? B ? 180 1
1464 ATOM 1300 O . LEU B 105 ? 78.96500 18.78600 32.73300 1.000 68.52000 O ? B ? 180 1
1465 ATOM 1301 CB . LEU B 105 ? 76.55700 16.50900 32.03800 1.000 76.56000 C ? B ? 180 1
1466 ATOM 1302 CG . LEU B 105 ? 75.60000 15.97300 33.09500 1.000 76.56000 C ? B ? 180 1
1467 ATOM 1303 CD1 . LEU B 105 ? 74.25100 15.66800 32.47000 1.000 76.56000 C ? B ? 180 1
1468 ATOM 1304 CD2 . LEU B 105 ? 76.19800 14.72800 33.72100 1.000 76.56000 C ? B ? 180 1
1469 ATOM 1305 N . VAL B 106 ? 78.71500 18.05100 30.62400 1.000 48.29000 N ? B ? 181 1
1470 ATOM 1306 CA . VAL B 106 ? 80.10600 18.30800 30.26500 1.000 48.29000 C ? B ? 181 1
1471 ATOM 1307 C . VAL B 106 ? 80.50700 19.72200 30.65300 1.000 48.29000 C ? B ? 181 1
1472 ATOM 1308 O . VAL B 106 ? 81.65500 19.96500 31.01300 1.000 48.29000 O ? B ? 181 1
1473 ATOM 1309 CB . VAL B 106 ? 80.34400 18.12800 28.75500 1.000 51.36000 C ? B ? 181 1
1474 ATOM 1310 CG1 . VAL B 106 ? 81.79700 18.44100 28.41100 1.000 51.36000 C ? B ? 181 1
1475 ATOM 1311 CG2 . VAL B 106 ? 79.99100 16.70900 28.34500 1.000 51.36000 C ? B ? 181 1
1476 ATOM 1312 N . THR B 107 ? 79.56700 20.65700 30.57100 1.000 71.86000 N ? B ? 182 1
1477 ATOM 1313 CA . THR B 107 ? 79.86600 22.02900 30.95000 1.000 71.86000 C ? B ? 182 1
1478 ATOM 1314 C . THR B 107 ? 79.92600 22.06600 32.46100 1.000 71.86000 C ? B ? 182 1
1479 ATOM 1315 O . THR B 107 ? 80.79800 22.70800 33.03800 1.000 71.86000 O ? B ? 182 1
1480 ATOM 1316 CB . THR B 107 ? 78.78900 23.01400 30.47000 1.000 114.25000 C ? B ? 182 1
1481 ATOM 1317 OG1 . THR B 107 ? 79.25000 23.67100 29.28500 1.000 114.25000 O ? B ? 182 1
1482 ATOM 1318 CG2 . THR B 107 ? 78.50700 24.07300 31.53300 1.000 114.25000 C ? B ? 182 1
1483 ATOM 1319 N . ALA B 108 ? 78.98800 21.36900 33.09600 1.000 76.84000 N ? B ? 183 1
1484 ATOM 1320 CA . ALA B 108 ? 78.93900 21.30200 34.54900 1.000 76.84000 C ? B ? 183 1
1485 ATOM 1321 C . ALA B 108 ? 80.27500 20.76300 35.02200 1.000 76.84000 C ? B ? 183 1
1486 ATOM 1322 O . ALA B 108 ? 80.96500 21.39500 35.82000 1.000 76.84000 O ? B ? 183 1
1487 ATOM 1323 CB . ALA B 108 ? 77.82000 20.38100 34.99500 1.000 61.29000 C ? B ? 183 1
1488 ATOM 1324 N . ALA B 109 ? 80.63400 19.59000 34.51400 1.000 64.82000 N ? B ? 184 1
1489 ATOM 1325 CA . ALA B 109 ? 81.89600 18.96000 34.86300 1.000 64.82000 C ? B ? 184 1
1490 ATOM 1326 C . ALA B 109 ? 82.99400 20.01200 34.86400 1.000 64.82000 C ? B ? 184 1
1491 ATOM 1327 O . ALA B 109 ? 83.66600 20.22600 35.86600 1.000 64.82000 O ? B ? 184 1
1492 ATOM 1328 CB . ALA B 109 ? 82.22500 17.87200 33.85700 1.000 16.74000 C ? B ? 184 1
1493 ATOM 1329 N . LEU B 110 ? 83.15900 20.68200 33.73400 1.000 54.77000 N ? B ? 185 1
1494 ATOM 1330 CA . LEU B 110 ? 84.18300 21.70500 33.59700 1.000 54.77000 C ? B ? 185 1
1495 ATOM 1331 C . LEU B 110 ? 84.01500 22.88000 34.55900 1.000 54.77000 C ? B ? 185 1
1496 ATOM 1332 O . LEU B 110 ? 85.00300 23.43800 35.03200 1.000 54.77000 O ? B ? 185 1
1497 ATOM 1333 CB . LEU B 110 ? 84.20600 22.21900 32.15300 1.000 79.82000 C ? B ? 185 1
1498 ATOM 1334 CG . LEU B 110 ? 85.07600 21.43600 31.16500 1.000 79.82000 C ? B ? 185 1
1499 ATOM 1335 CD1 . LEU B 110 ? 84.56100 20.00900 31.02200 1.000 79.82000 C ? B ? 185 1
1500 ATOM 1336 CD2 . LEU B 110 ? 85.07400 22.14900 29.82800 1.000 79.82000 C ? B ? 185 1
1501 ATOM 1337 N . ALA B 111 ? 82.77200 23.25900 34.84300 1.000 102.37000 N ? B ? 186 1
1502 ATOM 1338 CA . ALA B 111 ? 82.50600 24.38200 35.74000 1.000 102.37000 C ? B ? 186 1
1503 ATOM 1339 C . ALA B 111 ? 83.05700 24.13200 37.13000 1.000 102.37000 C ? B ? 186 1
1504 ATOM 1340 O . ALA B 111 ? 83.49100 25.06200 37.79900 1.000 102.37000 O ? B ? 186 1
1505 ATOM 1341 CB . ALA B 111 ? 81.01200 24.65300 35.82600 1.000 73.23000 C ? B ? 186 1
1506 ATOM 1342 N . THR B 112 ? 83.03700 22.87600 37.56600 1.000 129.01000 N ? B ? 187 1
1507 ATOM 1343 CA . THR B 112 ? 83.53900 22.52700 38.89100 1.000 129.01000 C ? B ? 187 1
1508 ATOM 1344 C . THR B 112 ? 85.04100 22.26800 38.87800 1.000 129.01000 C ? B ? 187 1
1509 ATOM 1345 O . THR B 112 ? 85.75100 22.65400 39.80700 1.000 129.01000 O ? B ? 187 1
1510 ATOM 1346 CB . THR B 112 ? 82.83500 21.27800 39.44900 1.000 76.73000 C ? B ? 187 1
1511 ATOM 1347 OG1 . THR B 112 ? 83.65200 20.12400 39.22800 1.000 76.73000 O ? B ? 187 1
1512 ATOM 1348 CG2 . THR B 112 ? 81.49700 21.06900 38.77200 1.000 76.73000 C ? B ? 187 1
1513 ATOM 1349 N . TRP B 113 ? 85.52300 21.61100 37.82800 1.000 102.90000 N ? B ? 188 1
1514 ATOM 1350 CA . TRP B 113 ? 86.94700 21.30400 37.69800 1.000 102.90000 C ? B ? 188 1
1515 ATOM 1351 C . TRP B 113 ? 87.75700 22.59600 37.61300 1.000 102.90000 C ? B ? 188 1
1516 ATOM 1352 O . TRP B 113 ? 88.98400 22.57800 37.50900 1.000 102.90000 O ? B ? 188 1
1517 ATOM 1353 CB . TRP B 113 ? 87.18500 20.44600 36.45000 1.000 165.57000 C ? B ? 188 1
1518 ATOM 1354 CG . TRP B 113 ? 88.61700 20.07400 36.23100 1.000 165.57000 C ? B ? 188 1
1519 ATOM 1355 CD1 . TRP B 113 ? 89.35800 19.17500 36.94100 1.000 165.57000 C ? B ? 188 1
1520 ATOM 1356 CD2 . TRP B 113 ? 89.48200 20.58800 35.20800 1.000 165.57000 C ? B ? 188 1
1521 ATOM 1357 NE1 . TRP B 113 ? 90.63100 19.09600 36.41900 1.000 165.57000 N ? B ? 188 1
1522 ATOM 1358 CE2 . TRP B 113 ? 90.73400 19.95000 35.35700 1.000 165.57000 C ? B ? 188 1
1523 ATOM 1359 CE3 . TRP B 113 ? 89.31200 21.52800 34.18100 1.000 165.57000 C ? B ? 188 1
1524 ATOM 1360 CZ2 . TRP B 113 ? 91.80900 20.21900 34.51700 1.000 165.57000 C ? B ? 188 1
1525 ATOM 1361 CZ3 . TRP B 113 ? 90.38600 21.79300 33.34400 1.000 165.57000 C ? B ? 188 1
1526 ATOM 1362 CH2 . TRP B 113 ? 91.61800 21.14300 33.51500 1.000 165.57000 C ? B ? 188 1
1527 ATOM 1363 N . PHE B 114 ? 87.04800 23.71900 37.65000 1.000 112.88000 N ? B ? 189 1
1528 ATOM 1364 CA . PHE B 114 ? 87.67500 25.02800 37.60900 1.000 112.88000 C ? B ? 189 1
1529 ATOM 1365 C . PHE B 114 ? 87.55400 25.61700 39.00200 1.000 112.88000 C ? B ? 189 1
1530 ATOM 1366 O . PHE B 114 ? 88.24500 26.56900 39.35700 1.000 112.88000 O ? B ? 189 1
1531 ATOM 1367 CB . PHE B 114 ? 86.98500 25.92100 36.57800 1.000 135.15000 C ? B ? 189 1
1532 ATOM 1368 CG . PHE B 114 ? 87.63400 25.88400 35.22500 1.000 135.15000 C ? B ? 189 1
1533 ATOM 1369 CD1 . PHE B 114 ? 88.72800 25.05200 34.99300 1.000 135.15000 C ? B ? 189 1
1534 ATOM 1370 CD2 . PHE B 114 ? 87.16000 26.67500 34.18500 1.000 135.15000 C ? B ? 189 1
1535 ATOM 1371 CE1 . PHE B 114 ? 89.34000 25.00900 33.74800 1.000 135.15000 C ? B ? 189 1
1536 ATOM 1372 CE2 . PHE B 114 ? 87.76900 26.64000 32.93300 1.000 135.15000 C ? B ? 189 1
1537 ATOM 1373 CZ . PHE B 114 ? 88.86300 25.80200 32.71500 1.000 135.15000 C ? B ? 189 1
1538 ATOM 1374 N . VAL B 115 ? 86.65900 25.02400 39.78800 1.000 146.34000 N ? B ? 190 1
1539 ATOM 1375 CA . VAL B 115 ? 86.42800 25.42400 41.17100 1.000 146.34000 C ? B ? 190 1
1540 ATOM 1376 C . VAL B 115 ? 87.33200 24.52400 42.01500 1.000 146.34000 C ? B ? 190 1
1541 ATOM 1377 O . VAL B 115 ? 87.72800 24.88400 43.12300 1.000 146.34000 O ? B ? 190 1
1542 ATOM 1378 CB . VAL B 115 ? 84.93900 25.22800 41.55700 1.000 100.10000 C ? B ? 190 1
1543 ATOM 1379 CG1 . VAL B 115 ? 84.78000 25.08100 43.05900 1.000 100.10000 C ? B ? 190 1
1544 ATOM 1380 CG2 . VAL B 115 ? 84.11800 26.40700 41.06900 1.000 100.10000 C ? B ? 190 1
1545 ATOM 1381 N . GLY B 116 ? 87.67000 23.35800 41.46200 1.000 138.06000 N ? B ? 191 1
1546 ATOM 1382 CA . GLY B 116 ? 88.54800 22.41300 42.14000 1.000 138.06000 C ? B ? 191 1
1547 ATOM 1383 C . GLY B 116 ? 89.96800 22.95100 42.13300 1.000 138.06000 C ? B ? 191 1
1548 ATOM 1384 O . GLY B 116 ? 90.95200 22.20800 42.13100 1.000 138.06000 O ? B ? 191 1
1549 ATOM 1385 N . ARG B 117 ? 90.04500 24.27500 42.10300 1.000 87.46000 N ? B ? 192 1
1550 ATOM 1386 CA . ARG B 117 ? 91.29300 25.01400 42.11000 1.000 87.46000 C ? B ? 192 1
1551 ATOM 1387 C . ARG B 117 ? 90.99300 26.26300 42.93100 1.000 87.46000 C ? B ? 192 1
1552 ATOM 1388 O . ARG B 117 ? 91.22800 27.39700 42.49800 1.000 87.46000 O ? B ? 192 1
1553 ATOM 1389 CB . ARG B 117 ? 91.70500 25.38800 40.68700 1.000 115.28000 C ? B ? 192 1
1554 ATOM 1390 CG . ARG B 117 ? 92.60400 24.36200 40.02800 1.000 115.28000 C ? B ? 192 1
1555 ATOM 1391 CD . ARG B 117 ? 94.06200 24.63200 40.34600 1.000 115.28000 C ? B ? 192 1
1556 ATOM 1392 NE . ARG B 117 ? 94.93700 23.59700 39.80700 1.000 115.28000 N ? B ? 192 1
1557 ATOM 1393 N . GLU B 118 ? 90.43800 26.01900 44.11600 1.000 227.64000 N ? B ? 193 1
1558 ATOM 1394 CA . GLU B 118 ? 90.07800 27.06000 45.07100 1.000 227.64000 C ? B ? 193 1
1559 ATOM 1395 C . GLU B 118 ? 91.07800 26.99600 46.22200 1.000 227.64000 C ? B ? 193 1
1560 ATOM 1396 O . GLU B 118 ? 91.24700 27.95800 46.97200 1.000 227.64000 O ? B ? 193 1
1561 ATOM 1397 CB . GLU B 118 ? 88.66300 26.81600 45.61100 1.000 173.47000 C ? B ? 193 1
1562 ATOM 1398 CG . GLU B 118 ? 88.53500 25.56500 46.47900 1.000 173.47000 C ? B ? 193 1
1563 ATOM 1399 CD . GLU B 118 ? 87.18100 25.44700 47.16100 1.000 173.47000 C ? B ? 193 1
1564 ATOM 1400 OE1 . GLU B 118 ? 86.43800 26.45200 47.20600 1.000 173.47000 O ? B ? 193 1
1565 ATOM 1401 OE2 . GLU B 118 ? 86.86000 24.34500 47.65400 1.000 173.47000 O ? B ? 193 1
1566 ATOM 1402 N . GLN B 119 ? 91.73400 25.84600 46.35000 1.000 156.48000 N ? B ? 194 1
1567 ATOM 1403 CA . GLN B 119 ? 92.72000 25.62000 47.39600 1.000 156.48000 C ? B ? 194 1
1568 ATOM 1404 C . GLN B 119 ? 93.92700 26.54900 47.18700 1.000 156.48000 C ? B ? 194 1
1569 ATOM 1405 O . GLN B 119 ? 94.42400 27.10300 48.19200 1.000 156.48000 O ? B ? 194 1
1570 ATOM 1406 CB . GLN B 119 ? 93.16600 24.16400 47.34600 1.000 167.90000 C ? B ? 194 1
1571 ATOM 1407 CG . GLN B 119 ? 94.13800 23.94700 46.21500 1.000 167.90000 C ? B ? 194 1
1572 ATOM 1408 CD . GLN B 119 ? 93.92400 22.70900 45.39100 1.000 167.90000 C ? B ? 194 1
1573 ATOM 1409 OE1 . GLN B 119 ? 94.88200 22.04400 45.05600 1.000 167.90000 O ? B ? 194 1
1574 ATOM 1410 NE2 . GLN B 119 ? 92.68800 22.40700 45.03500 1.000 167.90000 N ? B ? 194 1
1575 ATOM 1411 N . ALA C 23 ? 96.62500 31.05000 36.29800 1.000 185.72000 N ? C ? 195 1
1576 ATOM 1412 CA . ALA C 23 ? 95.57700 30.23800 36.98400 1.000 185.72000 C ? C ? 195 1
1577 ATOM 1413 C . ALA C 23 ? 95.22200 29.00700 36.15800 1.000 185.72000 C ? C ? 195 1
1578 ATOM 1414 O . ALA C 23 ? 96.08200 28.17200 35.86600 1.000 185.72000 O ? C ? 195 1
1579 ATOM 1415 CB . ALA C 23 ? 94.32700 31.09000 37.21600 1.000 81.17000 C ? C ? 195 1
1580 ATOM 1416 N . LEU C 24 ? 93.94900 28.90300 35.78800 1.000 139.11000 N ? C ? 196 1
1581 ATOM 1417 CA . LEU C 24 ? 93.45600 27.78900 34.98800 1.000 139.11000 C ? C ? 196 1
1582 ATOM 1418 C . LEU C 24 ? 92.06700 28.11000 34.45600 1.000 139.11000 C ? C ? 196 1
1583 ATOM 1419 O . LEU C 24 ? 91.88700 28.36400 33.26800 1.000 139.11000 O ? C ? 196 1
1584 ATOM 1420 CB . LEU C 24 ? 93.39700 26.51400 35.82800 1.000 97.45000 C ? C ? 196 1
1585 ATOM 1421 CG . LEU C 24 ? 92.93800 25.25900 35.08600 1.000 97.45000 C ? C ? 196 1
1586 ATOM 1422 CD1 . LEU C 24 ? 94.12500 24.32800 34.88200 1.000 97.45000 C ? C ? 196 1
1587 ATOM 1423 CD2 . LEU C 24 ? 91.83600 24.56400 35.87100 1.000 97.45000 C ? C ? 196 1
1588 ATOM 1424 N . HIS C 25 ? 91.08500 28.09700 35.34800 1.000 125.98000 N ? C ? 197 1
1589 ATOM 1425 CA . HIS C 25 ? 89.71200 28.39300 34.97800 1.000 125.98000 C ? C ? 197 1
1590 ATOM 1426 C . HIS C 25 ? 89.64600 29.62000 34.07700 1.000 125.98000 C ? C ? 197 1
1591 ATOM 1427 O . HIS C 25 ? 88.77000 29.72800 33.22600 1.000 125.98000 O ? C ? 197 1
1592 ATOM 1428 CB . HIS C 25 ? 88.87500 28.63700 36.23700 1.000 139.32000 C ? C ? 197 1
1593 ATOM 1429 CG . HIS C 25 ? 88.82600 30.07300 36.66000 1.000 139.32000 C ? C ? 197 1
1594 ATOM 1430 ND1 . HIS C 25 ? 87.70900 30.86200 36.49100 1.000 139.32000 N ? C ? 197 1
1595 ATOM 1431 CD2 . HIS C 25 ? 89.76100 30.86600 37.23200 1.000 139.32000 C ? C ? 197 1
1596 ATOM 1432 CE1 . HIS C 25 ? 87.95800 32.07900 36.94000 1.000 139.32000 C ? C ? 197 1
1597 ATOM 1433 NE2 . HIS C 25 ? 89.19700 32.10900 37.39500 1.000 139.32000 N ? C ? 197 1
1598 ATOM 1434 N . TRP C 26 ? 90.58800 30.53500 34.27200 1.000 78.73000 N ? C ? 198 1
1599 ATOM 1435 CA . TRP C 26 ? 90.64100 31.77600 33.51200 1.000 78.73000 C ? C ? 198 1
1600 ATOM 1436 C . TRP C 26 ? 91.66500 31.72300 32.38800 1.000 78.73000 C ? C ? 198 1
1601 ATOM 1437 O . TRP C 26 ? 91.69200 32.60400 31.52700 1.000 78.73000 O ? C ? 198 1
1602 ATOM 1438 CB . TRP C 26 ? 90.98900 32.93000 34.45400 1.000 190.57000 C ? C ? 198 1
1603 ATOM 1439 CG . TRP C 26 ? 90.24500 34.20400 34.20400 1.000 190.57000 C ? C ? 198 1
1604 ATOM 1440 CD1 . TRP C 26 ? 90.74800 35.47000 34.28400 1.000 190.57000 C ? C ? 198 1
1605 ATOM 1441 CD2 . TRP C 26 ? 88.85800 34.34300 33.87400 1.000 190.57000 C ? C ? 198 1
1606 ATOM 1442 NE1 . TRP C 26 ? 89.76100 36.39100 34.02900 1.000 190.57000 N ? C ? 198 1
1607 ATOM 1443 CE2 . TRP C 26 ? 88.59000 35.72800 33.77300 1.000 190.57000 C ? C ? 198 1
1608 ATOM 1444 CE3 . TRP C 26 ? 87.81300 33.43500 33.65500 1.000 190.57000 C ? C ? 198 1
1609 ATOM 1445 CZ2 . TRP C 26 ? 87.31900 36.22700 33.46200 1.000 190.57000 C ? C ? 198 1
1610 ATOM 1446 CZ3 . TRP C 26 ? 86.54700 33.93200 33.34600 1.000 190.57000 C ? C ? 198 1
1611 ATOM 1447 CH2 . TRP C 26 ? 86.31300 35.31700 33.25300 1.000 190.57000 C ? C ? 198 1
1612 ATOM 1448 N . ARG C 27 ? 92.51200 30.69900 32.39700 1.000 123.92000 N ? C ? 199 1
1613 ATOM 1449 CA . ARG C 27 ? 93.54500 30.56800 31.37800 1.000 123.92000 C ? C ? 199 1
1614 ATOM 1450 C . ARG C 27 ? 93.33900 29.35700 30.49000 1.000 123.92000 C ? C ? 199 1
1615 ATOM 1451 O . ARG C 27 ? 93.84200 29.31400 29.36900 1.000 123.92000 O ? C ? 199 1
1616 ATOM 1452 CB . ARG C 27 ? 94.92600 30.48900 32.03200 1.000 184.77000 C ? C ? 199 1
1617 ATOM 1453 N . ALA C 28 ? 92.61100 28.36800 30.99400 1.000 122.00000 N ? C ? 200 1
1618 ATOM 1454 CA . ALA C 28 ? 92.33800 27.16100 30.22300 1.000 122.00000 C ? C ? 200 1
1619 ATOM 1455 C . ALA C 28 ? 91.32800 27.51000 29.13700 1.000 122.00000 C ? C ? 200 1
1620 ATOM 1456 O . ALA C 28 ? 91.15100 26.76600 28.16800 1.000 122.00000 O ? C ? 200 1
1621 ATOM 1457 CB . ALA C 28 ? 91.78100 26.07300 31.13100 1.000 172.75000 C ? C ? 200 1
1622 ATOM 1458 N . ALA C 29 ? 90.67500 28.65600 29.31500 1.000 88.61000 N ? C ? 201 1
1623 ATOM 1459 CA . ALA C 29 ? 89.67700 29.14800 28.37500 1.000 88.61000 C ? C ? 201 1
1624 ATOM 1460 C . ALA C 29 ? 90.32700 30.04300 27.32800 1.000 88.61000 C ? C ? 201 1
1625 ATOM 1461 O . ALA C 29 ? 90.39100 29.69300 26.15000 1.000 88.61000 O ? C ? 201 1
1626 ATOM 1462 CB . ALA C 29 ? 88.59600 29.92000 29.12100 1.000 113.77000 C ? C ? 201 1
1627 ATOM 1463 N . GLY C 30 ? 90.80800 31.20200 27.76500 1.000 117.70000 N ? C ? 202 1
1628 ATOM 1464 CA . GLY C 30 ? 91.45100 32.12200 26.85000 1.000 117.70000 C ? C ? 202 1
1629 ATOM 1465 C . GLY C 30 ? 92.37500 31.41800 25.87400 1.000 117.70000 C ? C ? 202 1
1630 ATOM 1466 O . GLY C 30 ? 92.66800 31.94800 24.80300 1.000 117.70000 O ? C ? 202 1
1631 ATOM 1467 N . ALA C 31 ? 92.83100 30.22000 26.23000 1.000 127.14000 N ? C ? 203 1
1632 ATOM 1468 CA . ALA C 31 ? 93.73100 29.46900 25.36300 1.000 127.14000 C ? C ? 203 1
1633 ATOM 1469 C . ALA C 31 ? 93.00200 28.48000 24.47500 1.000 127.14000 C ? C ? 203 1
1634 ATOM 1470 O . ALA C 31 ? 93.35000 28.31500 23.30700 1.000 127.14000 O ? C ? 203 1
1635 ATOM 1471 CB . ALA C 31 ? 94.76600 28.73200 26.19300 1.000 157.58000 C ? C ? 203 1
1636 ATOM 1472 N . ALA C 32 ? 91.99800 27.81400 25.03100 1.000 135.47000 N ? C ? 204 1
1637 ATOM 1473 CA . ALA C 32 ? 91.23700 26.83000 24.27500 1.000 135.47000 C ? C ? 204 1
1638 ATOM 1474 C . ALA C 32 ? 90.70800 27.41900 22.98800 1.000 135.47000 C ? C ? 204 1
1639 ATOM 1475 O . ALA C 32 ? 90.76800 26.78700 21.94000 1.000 135.47000 O ? C ? 204 1
1640 ATOM 1476 CB . ALA C 32 ? 90.08700 26.31400 25.09600 1.000 170.66000 C ? C ? 204 1
1641 ATOM 1477 N . THR C 33 ? 90.17100 28.62800 23.07000 1.000 93.46000 N ? C ? 205 1
1642 ATOM 1478 CA . THR C 33 ? 89.64100 29.26800 21.88200 1.000 93.46000 C ? C ? 205 1
1643 ATOM 1479 C . THR C 33 ? 90.68600 29.20200 20.77500 1.000 93.46000 C ? C ? 205 1
1644 ATOM 1480 O . THR C 33 ? 90.36100 28.89100 19.63200 1.000 93.46000 O ? C ? 205 1
1645 ATOM 1481 CB . THR C 33 ? 89.27100 30.73200 22.14200 1.000 50.04000 C ? C ? 205 1
1646 ATOM 1482 OG1 . THR C 33 ? 90.45500 31.53300 22.11800 1.000 50.04000 O ? C ? 205 1
1647 ATOM 1483 CG2 . THR C 33 ? 88.57400 30.87900 23.48700 1.000 50.04000 C ? C ? 205 1
1648 ATOM 1484 N . VAL C 34 ? 91.94400 29.47500 21.11100 1.000 96.99000 N ? C ? 206 1
1649 ATOM 1485 CA . VAL C 34 ? 93.00000 29.41600 20.10900 1.000 96.99000 C ? C ? 206 1
1650 ATOM 1486 C . VAL C 34 ? 93.05400 28.00600 19.53200 1.000 96.99000 C ? C ? 206 1
1651 ATOM 1487 O . VAL C 34 ? 93.80600 27.73600 18.60300 1.000 96.99000 O ? C ? 206 1
1652 ATOM 1488 CB . VAL C 34 ? 94.38600 29.76500 20.69100 1.000 178.14000 C ? C ? 206 1
1653 ATOM 1489 CG1 . VAL C 34 ? 95.35600 30.05300 19.55700 1.000 178.14000 C ? C ? 206 1
1654 ATOM 1490 CG2 . VAL C 34 ? 94.28500 30.97300 21.60400 1.000 178.14000 C ? C ? 206 1
1655 ATOM 1491 N . LEU C 35 ? 92.25300 27.10900 20.09600 1.000 87.49000 N ? C ? 207 1
1656 ATOM 1492 CA . LEU C 35 ? 92.17700 25.72900 19.62900 1.000 87.49000 C ? C ? 207 1
1657 ATOM 1493 C . LEU C 35 ? 91.02200 25.62100 18.64300 1.000 87.49000 C ? C ? 207 1
1658 ATOM 1494 O . LEU C 35 ? 91.17100 25.05200 17.56500 1.000 87.49000 O ? C ? 207 1
1659 ATOM 1495 CB . LEU C 35 ? 91.93700 24.77300 20.79800 1.000 157.86000 C ? C ? 207 1
1660 ATOM 1496 CG . LEU C 35 ? 93.00700 24.79800 21.88500 1.000 157.86000 C ? C ? 207 1
1661 ATOM 1497 CD1 . LEU C 35 ? 92.49600 24.12500 23.15100 1.000 157.86000 C ? C ? 207 1
1662 ATOM 1498 CD2 . LEU C 35 ? 94.24100 24.09400 21.36200 1.000 157.86000 C ? C ? 207 1
1663 ATOM 1499 N . LEU C 36 ? 89.87200 26.17500 19.01900 1.000 100.14000 N ? C ? 208 1
1664 ATOM 1500 CA . LEU C 36 ? 88.68900 26.14600 18.16600 1.000 100.14000 C ? C ? 208 1
1665 ATOM 1501 C . LEU C 36 ? 88.98100 26.80200 16.82700 1.000 100.14000 C ? C ? 208 1
1666 ATOM 1502 O . LEU C 36 ? 88.61200 26.27900 15.77300 1.000 100.14000 O ? C ? 208 1
1667 ATOM 1503 CB . LEU C 36 ? 87.52700 26.87700 18.83500 1.000 112.92000 C ? C ? 208 1
1668 ATOM 1504 CG . LEU C 36 ? 86.33300 27.15700 17.92200 1.000 112.92000 C ? C ? 208 1
1669 ATOM 1505 CD1 . LEU C 36 ? 85.41400 25.94200 17.88500 1.000 112.92000 C ? C ? 208 1
1670 ATOM 1506 CD2 . LEU C 36 ? 85.58900 28.38300 18.42100 1.000 112.92000 C ? C ? 208 1
1671 ATOM 1507 N . VAL C 37 ? 89.63800 27.95700 16.87700 1.000 76.58000 N ? C ? 209 1
1672 ATOM 1508 CA . VAL C 37 ? 89.98500 28.68600 15.66800 1.000 76.58000 C ? C ? 209 1
1673 ATOM 1509 C . VAL C 37 ? 90.78300 27.79900 14.73000 1.000 76.58000 C ? C ? 209 1
1674 ATOM 1510 O . VAL C 37 ? 90.67500 27.91600 13.51300 1.000 76.58000 O ? C ? 209 1
1675 ATOM 1511 CB . VAL C 37 ? 90.79500 29.95200 15.99400 1.000 80.26000 C ? C ? 209 1
1676 ATOM 1512 CG1 . VAL C 37 ? 92.10100 29.97300 15.20800 1.000 80.26000 C ? C ? 209 1
1677 ATOM 1513 CG2 . VAL C 37 ? 89.96200 31.17400 15.66700 1.000 80.26000 C ? C ? 209 1
1678 ATOM 1514 N . ILE C 38 ? 91.59900 26.91800 15.29400 1.000 76.62000 N ? C ? 210 1
1679 ATOM 1515 CA . ILE C 38 ? 92.37600 26.01500 14.46300 1.000 76.62000 C ? C ? 210 1
1680 ATOM 1516 C . ILE C 38 ? 91.36700 25.07100 13.81900 1.000 76.62000 C ? C ? 210 1
1681 ATOM 1517 O . ILE C 38 ? 91.38800 24.86200 12.60800 1.000 76.62000 O ? C ? 210 1
1682 ATOM 1518 CB . ILE C 38 ? 93.40500 25.21400 15.30200 1.000 121.53000 C ? C ? 210 1
1683 ATOM 1519 CG1 . ILE C 38 ? 94.70600 26.01300 15.43600 1.000 121.53000 C ? C ? 210 1
1684 ATOM 1520 CG2 . ILE C 38 ? 93.71000 23.87700 14.63500 1.000 121.53000 C ? C ? 210 1
1685 ATOM 1521 CD1 . ILE C 38 ? 94.51700 27.46400 15.84200 1.000 121.53000 C ? C ? 210 1
1686 ATOM 1522 N . VAL C 39 ? 90.46900 24.52700 14.63900 1.000 76.33000 N ? C ? 211 1
1687 ATOM 1523 CA . VAL C 39 ? 89.43300 23.60900 14.17100 1.000 76.33000 C ? C ? 211 1
1688 ATOM 1524 C . VAL C 39 ? 88.71800 24.21500 12.98300 1.000 76.33000 C ? C ? 211 1
1689 ATOM 1525 O . VAL C 39 ? 88.51600 23.55800 11.96400 1.000 76.33000 O ? C ? 211 1
1690 ATOM 1526 CB . VAL C 39 ? 88.38800 23.33400 15.26100 1.000 139.06000 C ? C ? 211 1
1691 ATOM 1527 CG1 . VAL C 39 ? 87.24600 22.50800 14.69100 1.000 139.06000 C ? C ? 211 1
1692 ATOM 1528 CG2 . VAL C 39 ? 89.03600 22.61500 16.42400 1.000 139.06000 C ? C ? 211 1
1693 ATOM 1529 N . LEU C 40 ? 88.32100 25.47100 13.13200 1.000 48.09000 N ? C ? 212 1
1694 ATOM 1530 CA . LEU C 40 ? 87.64800 26.16600 12.05900 1.000 48.09000 C ? C ? 212 1
1695 ATOM 1531 C . LEU C 40 ? 88.49600 26.00600 10.80900 1.000 48.09000 C ? C ? 212 1
1696 ATOM 1532 O . LEU C 40 ? 88.20500 25.16400 9.95500 1.000 48.09000 O ? C ? 212 1
1697 ATOM 1533 CB . LEU C 40 ? 87.50700 27.64400 12.40100 1.000 25.25000 C ? C ? 212 1
1698 ATOM 1534 CG . LEU C 40 ? 86.59900 27.99300 13.58600 1.000 25.25000 C ? C ? 212 1
1699 ATOM 1535 CD1 . LEU C 40 ? 86.19500 29.46700 13.49500 1.000 25.25000 C ? C ? 212 1
1700 ATOM 1536 CD2 . LEU C 40 ? 85.36900 27.09900 13.59600 1.000 25.25000 C ? C ? 212 1
1701 ATOM 1537 N . LEU C 41 ? 89.55700 26.80400 10.71700 1.000 50.73000 N ? C ? 213 1
1702 ATOM 1538 CA . LEU C 41 ? 90.45400 26.75700 9.57000 1.000 50.73000 C ? C ? 213 1
1703 ATOM 1539 C . LEU C 41 ? 90.78700 25.32700 9.18300 1.000 50.73000 C ? C ? 213 1
1704 ATOM 1540 O . LEU C 41 ? 90.99100 25.03600 8.01100 1.000 50.73000 O ? C ? 213 1
1705 ATOM 1541 CB . LEU C 41 ? 91.74100 27.52500 9.87200 1.000 67.05000 C ? C ? 213 1
1706 ATOM 1542 CG . LEU C 41 ? 91.58000 28.98000 10.33700 1.000 67.05000 C ? C ? 213 1
1707 ATOM 1543 CD1 . LEU C 41 ? 92.74700 29.80400 9.82400 1.000 67.05000 C ? C ? 213 1
1708 ATOM 1544 CD2 . LEU C 41 ? 90.25800 29.56300 9.84000 1.000 67.05000 C ? C ? 213 1
1709 ATOM 1545 N . ALA C 42 ? 90.82700 24.43600 10.16800 1.000 93.30000 N ? C ? 214 1
1710 ATOM 1546 CA . ALA C 42 ? 91.13400 23.03200 9.92100 1.000 93.30000 C ? C ? 214 1
1711 ATOM 1547 C . ALA C 42 ? 89.99200 22.34800 9.18300 1.000 93.30000 C ? C ? 214 1
1712 ATOM 1548 O . ALA C 42 ? 90.20200 21.69900 8.16000 1.000 93.30000 O ? C ? 214 1
1713 ATOM 1549 CB . ALA C 42 ? 91.40300 22.31600 11.23600 1.000 191.27000 C ? C ? 214 1
1714 ATOM 1550 N . GLY C 43 ? 88.78200 22.49100 9.71100 1.000 127.02000 N ? C ? 215 1
1715 ATOM 1551 CA . GLY C 43 ? 87.62600 21.88000 9.08300 1.000 127.02000 C ? C ? 215 1
1716 ATOM 1552 C . GLY C 43 ? 87.31300 22.54400 7.76000 1.000 127.02000 C ? C ? 215 1
1717 ATOM 1553 O . GLY C 43 ? 86.89100 21.88800 6.80700 1.000 127.02000 O ? C ? 215 1
1718 ATOM 1554 N . SER C 44 ? 87.52500 23.85500 7.70600 1.000 63.12000 N ? C ? 216 1
1719 ATOM 1555 CA . SER C 44 ? 87.27100 24.62400 6.49700 1.000 63.12000 C ? C ? 216 1
1720 ATOM 1556 C . SER C 44 ? 87.99000 24.01500 5.30900 1.000 63.12000 C ? C ? 216 1
1721 ATOM 1557 O . SER C 44 ? 87.36500 23.52400 4.37100 1.000 63.12000 O ? C ? 216 1
1722 ATOM 1558 CB . SER C 44 ? 87.74400 26.06400 6.67700 1.000 58.84000 C ? C ? 216 1
1723 ATOM 1559 OG . SER C 44 ? 86.93900 26.75000 7.61800 1.000 58.84000 O ? C ? 216 1
1724 ATOM 1560 N . TYR C 45 ? 89.31400 24.04600 5.36300 1.000 87.53000 N ? C ? 217 1
1725 ATOM 1561 CA . TYR C 45 ? 90.12900 23.51900 4.28300 1.000 87.53000 C ? C ? 217 1
1726 ATOM 1562 C . TYR C 45 ? 90.24900 22.00400 4.30200 1.000 87.53000 C ? C ? 217 1
1727 ATOM 1563 O . TYR C 45 ? 91.28900 21.45500 3.93800 1.000 87.53000 O ? C ? 217 1
1728 ATOM 1564 CB . TYR C 45 ? 91.52200 24.14700 4.32500 1.000 202.20000 C ? C ? 217 1
1729 ATOM 1565 CG . TYR C 45 ? 91.52200 25.65400 4.18300 1.000 202.20000 C ? C ? 217 1
1730 ATOM 1566 CD1 . TYR C 45 ? 90.65800 26.45000 4.94000 1.000 202.20000 C ? C ? 217 1
1731 ATOM 1567 CD2 . TYR C 45 ? 92.39600 26.28700 3.30200 1.000 202.20000 C ? C ? 217 1
1732 ATOM 1568 CE1 . TYR C 45 ? 90.66700 27.83500 4.82400 1.000 202.20000 C ? C ? 217 1
1733 ATOM 1569 CE2 . TYR C 45 ? 92.41400 27.67400 3.17800 1.000 202.20000 C ? C ? 217 1
1734 ATOM 1570 CZ . TYR C 45 ? 91.54900 28.44100 3.94100 1.000 202.20000 C ? C ? 217 1
1735 ATOM 1571 OH . TYR C 45 ? 91.57300 29.81200 3.82500 1.000 202.20000 O ? C ? 217 1
1736 ATOM 1572 N . LEU C 46 ? 89.18600 21.33400 4.73600 1.000 70.18000 N ? C ? 218 1
1737 ATOM 1573 CA . LEU C 46 ? 89.16600 19.87600 4.77500 1.000 70.18000 C ? C ? 218 1
1738 ATOM 1574 C . LEU C 46 ? 87.80200 19.38100 4.31600 1.000 70.18000 C ? C ? 218 1
1739 ATOM 1575 O . LEU C 46 ? 87.69100 18.34500 3.66200 1.000 70.18000 O ? C ? 218 1
1740 ATOM 1576 CB . LEU C 46 ? 89.45300 19.35300 6.18600 1.000 106.63000 C ? C ? 218 1
1741 ATOM 1577 CG . LEU C 46 ? 89.99800 17.91700 6.23500 1.000 106.63000 C ? C ? 218 1
1742 ATOM 1578 CD1 . LEU C 46 ? 91.06300 17.81700 7.30200 1.000 106.63000 C ? C ? 218 1
1743 ATOM 1579 CD2 . LEU C 46 ? 88.87400 16.92900 6.51200 1.000 106.63000 C ? C ? 218 1
1744 ATOM 1580 N . ALA C 47 ? 86.76100 20.12200 4.67000 1.000 128.85000 N ? C ? 219 1
1745 ATOM 1581 CA . ALA C 47 ? 85.41300 19.75700 4.26500 1.000 128.85000 C ? C ? 219 1
1746 ATOM 1582 C . ALA C 47 ? 85.31700 20.02000 2.76500 1.000 128.85000 C ? C ? 219 1
1747 ATOM 1583 O . ALA C 47 ? 84.67400 19.27200 2.02600 1.000 128.85000 O ? C ? 219 1
1748 ATOM 1584 CB . ALA C 47 ? 84.39200 20.59600 5.02000 1.000 143.48000 C ? C ? 219 1
1749 ATOM 1585 N . VAL C 48 ? 85.97000 21.09100 2.32500 1.000 83.71000 N ? C ? 220 1
1750 ATOM 1586 CA . VAL C 48 ? 85.97200 21.45400 0.91600 1.000 83.71000 C ? C ? 220 1
1751 ATOM 1587 C . VAL C 48 ? 86.52200 20.27900 0.12900 1.000 83.71000 C ? C ? 220 1
1752 ATOM 1588 O . VAL C 48 ? 85.81600 19.69500 -0.68200 1.000 83.71000 O ? C ? 220 1
1753 ATOM 1589 CB . VAL C 48 ? 86.85300 22.69900 0.64000 1.000 30.53000 C ? C ? 220 1
1754 ATOM 1590 CG1 . VAL C 48 ? 87.18500 22.78600 -0.83400 1.000 30.53000 C ? C ? 220 1
1755 ATOM 1591 CG2 . VAL C 48 ? 86.13500 23.96200 1.09200 1.000 30.53000 C ? C ? 220 1
1756 ATOM 1592 N . LEU C 49 ? 87.77900 19.92500 0.38200 1.000 67.05000 N ? C ? 221 1
1757 ATOM 1593 CA . LEU C 49 ? 88.41100 18.81600 -0.32300 1.000 67.05000 C ? C ? 221 1
1758 ATOM 1594 C . LEU C 49 ? 87.67400 17.49300 -0.10800 1.000 67.05000 C ? C ? 221 1
1759 ATOM 1595 O . LEU C 49 ? 88.15200 16.42800 -0.50200 1.000 67.05000 O ? C ? 221 1
1760 ATOM 1596 CB . LEU C 49 ? 89.87400 18.67900 0.10600 1.000 182.32000 C ? C ? 221 1
1761 ATOM 1597 CG . LEU C 49 ? 90.17200 18.57600 1.60200 1.000 182.32000 C ? C ? 221 1
1762 ATOM 1598 CD1 . LEU C 49 ? 90.23500 17.11000 2.00700 1.000 182.32000 C ? C ? 221 1
1763 ATOM 1599 CD2 . LEU C 49 ? 91.49000 19.27400 1.91000 1.000 182.32000 C ? C ? 221 1
1764 ATOM 1600 N . ALA C 50 ? 86.50700 17.56700 0.52000 1.000 68.38000 N ? C ? 222 1
1765 ATOM 1601 CA . ALA C 50 ? 85.69900 16.38400 0.76900 1.000 68.38000 C ? C ? 222 1
1766 ATOM 1602 C . ALA C 50 ? 84.41500 16.51100 -0.03900 1.000 68.38000 C ? C ? 222 1
1767 ATOM 1603 O . ALA C 50 ? 83.77300 15.51500 -0.36400 1.000 68.38000 O ? C ? 222 1
1768 ATOM 1604 CB . ALA C 50 ? 85.37600 16.26900 2.25500 1.000 101.60000 C ? C ? 222 1
1769 ATOM 1605 N . GLU C 51 ? 84.05700 17.75000 -0.36500 1.000 126.82000 N ? C ? 223 1
1770 ATOM 1606 CA . GLU C 51 ? 82.84800 18.03900 -1.12700 1.000 126.82000 C ? C ? 223 1
1771 ATOM 1607 C . GLU C 51 ? 83.14000 18.59800 -2.51900 1.000 126.82000 C ? C ? 223 1
1772 ATOM 1608 O . GLU C 51 ? 82.37200 18.37700 -3.45200 1.000 126.82000 O ? C ? 223 1
1773 ATOM 1609 CB . GLU C 51 ? 81.98300 19.04200 -0.36600 1.000 60.80000 C ? C ? 223 1
1774 ATOM 1610 CG . GLU C 51 ? 81.64000 18.62800 1.05000 1.000 60.80000 C ? C ? 223 1
1775 ATOM 1611 CD . GLU C 51 ? 80.14300 18.46300 1.26800 1.000 60.80000 C ? C ? 223 1
1776 ATOM 1612 OE1 . GLU C 51 ? 79.40300 19.48200 1.23300 1.000 60.80000 O ? C ? 223 1
1777 ATOM 1613 OE2 . GLU C 51 ? 79.71200 17.30700 1.47700 1.000 60.80000 O ? C ? 223 1
1778 ATOM 1614 N . ARG C 52 ? 84.24800 19.32600 -2.64100 1.000 129.29000 N ? C ? 224 1
1779 ATOM 1615 CA . ARG C 52 ? 84.67100 19.95300 -3.89700 1.000 129.29000 C ? C ? 224 1
1780 ATOM 1616 C . ARG C 52 ? 84.23800 19.23600 -5.17400 1.000 129.29000 C ? C ? 224 1
1781 ATOM 1617 O . ARG C 52 ? 83.85000 19.88100 -6.15100 1.000 129.29000 O ? C ? 224 1
1782 ATOM 1618 CB . ARG C 52 ? 86.19400 20.12500 -3.90900 1.000 168.73000 C ? C ? 224 1
1783 ATOM 1619 CG . ARG C 52 ? 86.74100 20.77000 -5.17600 1.000 168.73000 C ? C ? 224 1
1784 ATOM 1620 CD . ARG C 52 ? 87.47000 22.07100 -4.87500 1.000 168.73000 C ? C ? 224 1
1785 ATOM 1621 NE . ARG C 52 ? 86.97800 23.17200 -5.69900 1.000 168.73000 N ? C ? 224 1
1786 ATOM 1622 CZ . ARG C 52 ? 87.39300 24.43100 -5.59400 1.000 168.73000 C ? C ? 224 1
1787 ATOM 1623 NH1 . ARG C 52 ? 88.31400 24.75800 -4.69500 1.000 168.73000 N ? C ? 224 1
1788 ATOM 1624 NH2 . ARG C 52 ? 86.88300 25.36500 -6.38800 1.000 168.73000 N ? C ? 224 1
1789 ATOM 1625 N . GLY C 53 ? 84.31200 17.90900 -5.17400 1.000 179.08000 N ? C ? 225 1
1790 ATOM 1626 CA . GLY C 53 ? 83.91900 17.15800 -6.35300 1.000 179.08000 C ? C ? 225 1
1791 ATOM 1627 C . GLY C 53 ? 82.75600 16.22300 -6.09100 1.000 179.08000 C ? C ? 225 1
1792 ATOM 1628 O . GLY C 53 ? 82.95700 15.02600 -5.88600 1.000 179.08000 O ? C ? 225 1
1793 ATOM 1629 N . ALA C 54 ? 81.53900 16.76400 -6.10200 1.000 143.79000 N ? C ? 226 1
1794 ATOM 1630 CA . ALA C 54 ? 80.34600 15.96100 -5.85500 1.000 143.79000 C ? C ? 226 1
1795 ATOM 1631 C . ALA C 54 ? 79.06000 16.79100 -5.88600 1.000 143.79000 C ? C ? 226 1
1796 ATOM 1632 O . ALA C 54 ? 79.10300 18.02300 -5.90900 1.000 143.79000 O ? C ? 226 1
1797 ATOM 1633 CB . ALA C 54 ? 80.47100 15.25300 -4.50300 1.000 73.53000 C ? C ? 226 1
1798 ATOM 1634 N . PRO C 55 ? 77.89700 16.11300 -5.90600 1.000 68.30000 N ? C ? 227 1
1799 ATOM 1635 CA . PRO C 55 ? 76.55400 16.72000 -5.92900 1.000 68.30000 C ? C ? 227 1
1800 ATOM 1636 C . PRO C 55 ? 76.26300 17.68100 -4.76400 1.000 68.30000 C ? C ? 227 1
1801 ATOM 1637 O . PRO C 55 ? 75.13200 18.12800 -4.58100 1.000 68.30000 O ? C ? 227 1
1802 ATOM 1638 CB . PRO C 55 ? 75.61900 15.51200 -5.89000 1.000 70.99000 C ? C ? 227 1
1803 ATOM 1639 CG . PRO C 55 ? 76.44700 14.36600 -6.41000 1.000 70.99000 C ? C ? 227 1
1804 ATOM 1640 CD . PRO C 55 ? 77.83300 14.63800 -5.95200 1.000 70.99000 C ? C ? 227 1
1805 ATOM 1641 N . GLY C 56 ? 77.29400 18.00100 -3.99100 1.000 45.12000 N ? C ? 228 1
1806 ATOM 1642 CA . GLY C 56 ? 77.11800 18.86500 -2.84300 1.000 45.12000 C ? C ? 228 1
1807 ATOM 1643 C . GLY C 56 ? 77.15700 20.35600 -3.07300 1.000 45.12000 C ? C ? 228 1
1808 ATOM 1644 O . GLY C 56 ? 77.65100 20.83800 -4.08800 1.000 45.12000 O ? C ? 228 1
1809 ATOM 1645 N . ALA C 57 ? 76.64000 21.07700 -2.08100 1.000 117.24000 N ? C ? 229 1
1810 ATOM 1646 CA . ALA C 57 ? 76.57000 22.53000 -2.09200 1.000 117.24000 C ? C ? 229 1
1811 ATOM 1647 C . ALA C 57 ? 77.93300 23.19900 -2.24100 1.000 117.24000 C ? C ? 229 1
1812 ATOM 1648 O . ALA C 57 ? 78.94500 22.53900 -2.48100 1.000 117.24000 O ? C ? 229 1
1813 ATOM 1649 CB . ALA C 57 ? 75.88300 23.02200 -0.81800 1.000 121.38000 C ? C ? 229 1
1814 ATOM 1650 N . GLN C 58 ? 77.93700 24.51900 -2.08200 1.000 140.52000 N ? C ? 230 1
1815 ATOM 1651 CA . GLN C 58 ? 79.13600 25.33700 -2.21700 1.000 140.52000 C ? C ? 230 1
1816 ATOM 1652 C . GLN C 58 ? 80.30300 24.97500 -1.30800 1.000 140.52000 C ? C ? 230 1
1817 ATOM 1653 O . GLN C 58 ? 81.32200 25.66700 -1.31200 1.000 140.52000 O ? C ? 230 1
1818 ATOM 1654 CB . GLN C 58 ? 78.78300 26.81200 -2.01600 1.000 150.59000 C ? C ? 230 1
1819 ATOM 1655 CG . GLN C 58 ? 79.68000 27.77500 -2.77300 1.000 150.59000 C ? C ? 230 1
1820 ATOM 1656 CD . GLN C 58 ? 79.25600 29.22100 -2.59700 1.000 150.59000 C ? C ? 230 1
1821 ATOM 1657 OE1 . GLN C 58 ? 78.30500 29.68100 -3.22800 1.000 150.59000 O ? C ? 230 1
1822 ATOM 1658 NE2 . GLN C 58 ? 79.96100 29.94500 -1.73300 1.000 150.59000 N ? C ? 230 1
1823 ATOM 1659 N . LEU C 59 ? 80.16900 23.91000 -0.52200 1.000 53.50000 N ? C ? 231 1
1824 ATOM 1660 CA . LEU C 59 ? 81.26900 23.49400 0.34800 1.000 53.50000 C ? C ? 231 1
1825 ATOM 1661 C . LEU C 59 ? 82.34200 22.94300 -0.58700 1.000 53.50000 C ? C ? 231 1
1826 ATOM 1662 O . LEU C 59 ? 82.98800 21.93300 -0.32200 1.000 53.50000 O ? C ? 231 1
1827 ATOM 1663 CB . LEU C 59 ? 80.79800 22.41700 1.33400 1.000 51.11000 C ? C ? 231 1
1828 ATOM 1664 CG . LEU C 59 ? 80.09700 22.93100 2.59900 1.000 51.11000 C ? C ? 231 1
1829 ATOM 1665 CD1 . LEU C 59 ? 79.84200 21.77200 3.54400 1.000 51.11000 C ? C ? 231 1
1830 ATOM 1666 CD2 . LEU C 59 ? 80.94500 23.99900 3.27400 1.000 51.11000 C ? C ? 231 1
1831 ATOM 1667 N . ILE C 60 ? 82.49900 23.64200 -1.70200 1.000 72.69000 N ? C ? 232 1
1832 ATOM 1668 CA . ILE C 60 ? 83.44400 23.29400 -2.74300 1.000 72.69000 C ? C ? 232 1
1833 ATOM 1669 C . ILE C 60 ? 84.45000 24.42800 -2.90200 1.000 72.69000 C ? C ? 232 1
1834 ATOM 1670 O . ILE C 60 ? 85.21300 24.46700 -3.86500 1.000 72.69000 O ? C ? 232 1
1835 ATOM 1671 CB . ILE C 60 ? 82.70500 23.06900 -4.08800 1.000 97.34000 C ? C ? 232 1
1836 ATOM 1672 CG1 . ILE C 60 ? 82.18800 24.40200 -4.63800 1.000 97.34000 C ? C ? 232 1
1837 ATOM 1673 CG2 . ILE C 60 ? 81.52400 22.12700 -3.88300 1.000 97.34000 C ? C ? 232 1
1838 ATOM 1674 N . THR C 61 ? 84.44100 25.35400 -1.95100 1.000 95.17000 N ? C ? 233 1
1839 ATOM 1675 CA . THR C 61 ? 85.35500 26.48800 -1.98100 1.000 95.17000 C ? C ? 233 1
1840 ATOM 1676 C . THR C 61 ? 85.85200 26.76000 -0.57400 1.000 95.17000 C ? C ? 233 1
1841 ATOM 1677 O . THR C 61 ? 85.06100 26.86500 0.36300 1.000 95.17000 O ? C ? 233 1
1842 ATOM 1678 CB . THR C 61 ? 84.65900 27.74700 -2.51700 1.000 69.34000 C ? C ? 233 1
1843 ATOM 1679 OG1 . THR C 61 ? 83.83900 27.38800 -3.63000 1.000 69.34000 O ? C ? 233 1
1844 ATOM 1680 CG2 . THR C 61 ? 85.67300 28.77500 -2.97400 1.000 69.34000 C ? C ? 233 1
1845 ATOM 1681 N . TYR C 62 ? 87.16600 26.86200 -0.42900 1.000 150.22000 N ? C ? 234 1
1846 ATOM 1682 CA . TYR C 62 ? 87.76600 27.11700 0.87000 1.000 150.22000 C ? C ? 234 1
1847 ATOM 1683 C . TYR C 62 ? 87.20200 28.37700 1.52400 1.000 150.22000 C ? C ? 234 1
1848 ATOM 1684 O . TYR C 62 ? 86.80700 28.34900 2.69000 1.000 150.22000 O ? C ? 234 1
1849 ATOM 1685 CB . TYR C 62 ? 89.28400 27.22800 0.73000 1.000 155.48000 C ? C ? 234 1
1850 ATOM 1686 CG . TYR C 62 ? 89.94400 25.91600 0.38300 1.000 155.48000 C ? C ? 234 1
1851 ATOM 1687 CD1 . TYR C 62 ? 89.87800 24.83100 1.25700 1.000 155.48000 C ? C ? 234 1
1852 ATOM 1688 CD2 . TYR C 62 ? 90.62800 25.75400 -0.81900 1.000 155.48000 C ? C ? 234 1
1853 ATOM 1689 CE1 . TYR C 62 ? 90.47800 23.61500 0.94400 1.000 155.48000 C ? C ? 234 1
1854 ATOM 1690 CE2 . TYR C 62 ? 91.23300 24.53900 -1.14300 1.000 155.48000 C ? C ? 234 1
1855 ATOM 1691 CZ . TYR C 62 ? 91.15300 23.47400 -0.25600 1.000 155.48000 C ? C ? 234 1
1856 ATOM 1692 OH . TYR C 62 ? 91.74700 22.27200 -0.56500 1.000 155.48000 O ? C ? 234 1
1857 ATOM 1693 N . PRO C 63 ? 87.14900 29.49900 0.78100 1.000 95.31000 N ? C ? 235 1
1858 ATOM 1694 CA . PRO C 63 ? 86.62000 30.75400 1.33700 1.000 95.31000 C ? C ? 235 1
1859 ATOM 1695 C . PRO C 63 ? 85.14100 30.67100 1.70300 1.000 95.31000 C ? C ? 235 1
1860 ATOM 1696 O . PRO C 63 ? 84.57100 31.62100 2.25200 1.000 95.31000 O ? C ? 235 1
1861 ATOM 1697 CB . PRO C 63 ? 86.86800 31.78500 0.23200 1.000 123.82000 C ? C ? 235 1
1862 ATOM 1698 CG . PRO C 63 ? 87.81500 31.12800 -0.73000 1.000 123.82000 C ? C ? 235 1
1863 ATOM 1699 CD . PRO C 63 ? 87.58900 29.65800 -0.61500 1.000 123.82000 C ? C ? 235 1
1864 ATOM 1700 N . ARG C 64 ? 84.53000 29.53100 1.39000 1.000 75.24000 N ? C ? 236 1
1865 ATOM 1701 CA . ARG C 64 ? 83.11800 29.29200 1.66800 1.000 75.24000 C ? C ? 236 1
1866 ATOM 1702 C . ARG C 64 ? 82.97500 28.36200 2.86100 1.000 75.24000 C ? C ? 236 1
1867 ATOM 1703 O . ARG C 64 ? 82.09400 28.54300 3.69300 1.000 75.24000 O ? C ? 236 1
1868 ATOM 1704 CB . ARG C 64 ? 82.43500 28.67400 0.44300 1.000 94.52000 C ? C ? 236 1
1869 ATOM 1705 N . ALA C 65 ? 83.84500 27.36300 2.93900 1.000 82.72000 N ? C ? 237 1
1870 ATOM 1706 CA . ALA C 65 ? 83.80600 26.42500 4.04900 1.000 82.72000 C ? C ? 237 1
1871 ATOM 1707 C . ALA C 65 ? 83.98000 27.19100 5.35700 1.000 82.72000 C ? C ? 237 1
1872 ATOM 1708 O . ALA C 65 ? 83.36100 26.85100 6.36300 1.000 82.72000 O ? C ? 237 1
1873 ATOM 1709 CB . ALA C 65 ? 84.90600 25.38100 3.89800 1.000 6.52000 C ? C ? 237 1
1874 ATOM 1710 N . LEU C 66 ? 84.81900 28.22600 5.33400 1.000 91.34000 N ? C ? 238 1
1875 ATOM 1711 CA . LEU C 66 ? 85.07500 29.05600 6.51400 1.000 91.34000 C ? C ? 238 1
1876 ATOM 1712 C . LEU C 66 ? 83.77100 29.49200 7.16100 1.000 91.34000 C ? C ? 238 1
1877 ATOM 1713 O . LEU C 66 ? 83.42600 29.05500 8.26000 1.000 91.34000 O ? C ? 238 1
1878 ATOM 1714 CB . LEU C 66 ? 85.84400 30.31600 6.12600 1.000 76.69000 C ? C ? 238 1
1879 ATOM 1715 CG . LEU C 66 ? 87.34600 30.26600 5.87400 1.000 76.69000 C ? C ? 238 1
1880 ATOM 1716 CD1 . LEU C 66 ? 87.92000 31.65500 6.12600 1.000 76.69000 C ? C ? 238 1
1881 ATOM 1717 CD2 . LEU C 66 ? 88.00500 29.23900 6.76900 1.000 76.69000 C ? C ? 238 1
1882 ATOM 1718 N . TRP C 67 ? 83.06200 30.37500 6.46400 1.000 77.07000 N ? C ? 239 1
1883 ATOM 1719 CA . TRP C 67 ? 81.79000 30.90400 6.92900 1.000 77.07000 C ? C ? 239 1
1884 ATOM 1720 C . TRP C 67 ? 80.88300 29.76000 7.36500 1.000 77.07000 C ? C ? 239 1
1885 ATOM 1721 O . TRP C 67 ? 79.94700 29.96600 8.13100 1.000 77.07000 O ? C ? 239 1
1886 ATOM 1722 CB . TRP C 67 ? 81.13800 31.73700 5.81200 1.000 62.98000 C ? C ? 239 1
1887 ATOM 1723 CG . TRP C 67 ? 79.67800 32.03500 6.00000 1.000 62.98000 C ? C ? 239 1
1888 ATOM 1724 CD1 . TRP C 67 ? 78.64600 31.52400 5.27300 1.000 62.98000 C ? C ? 239 1
1889 ATOM 1725 CD2 . TRP C 67 ? 79.08400 32.90400 6.98100 1.000 62.98000 C ? C ? 239 1
1890 ATOM 1726 NE1 . TRP C 67 ? 77.44600 32.01300 5.73600 1.000 62.98000 N ? C ? 239 1
1891 ATOM 1727 CE2 . TRP C 67 ? 77.68300 32.86200 6.78300 1.000 62.98000 C ? C ? 239 1
1892 ATOM 1728 CE3 . TRP C 67 ? 79.59800 33.71200 8.00600 1.000 62.98000 C ? C ? 239 1
1893 ATOM 1729 CZ2 . TRP C 67 ? 76.78700 33.59600 7.57200 1.000 62.98000 C ? C ? 239 1
1894 ATOM 1730 CZ3 . TRP C 67 ? 78.70400 34.44400 8.79300 1.000 62.98000 C ? C ? 239 1
1895 ATOM 1731 CH2 . TRP C 67 ? 77.31300 34.37800 8.56800 1.000 62.98000 C ? C ? 239 1
1896 ATOM 1732 N . TRP C 68 ? 81.16800 28.55200 6.88800 1.000 53.26000 N ? C ? 240 1
1897 ATOM 1733 CA . TRP C 68 ? 80.36700 27.38700 7.26100 1.000 53.26000 C ? C ? 240 1
1898 ATOM 1734 C . TRP C 68 ? 80.84300 26.84900 8.59300 1.000 53.26000 C ? C ? 240 1
1899 ATOM 1735 O . TRP C 68 ? 80.04100 26.47100 9.44500 1.000 53.26000 O ? C ? 240 1
1900 ATOM 1736 CB . TRP C 68 ? 80.49100 26.27600 6.23000 1.000 29.25000 C ? C ? 240 1
1901 ATOM 1737 CG . TRP C 68 ? 80.00600 24.97200 6.75200 1.000 29.25000 C ? C ? 240 1
1902 ATOM 1738 CD1 . TRP C 68 ? 78.70900 24.60200 6.94300 1.000 29.25000 C ? C ? 240 1
1903 ATOM 1739 CD2 . TRP C 68 ? 80.80600 23.85800 7.14500 1.000 29.25000 C ? C ? 240 1
1904 ATOM 1740 NE1 . TRP C 68 ? 78.64900 23.32300 7.42900 1.000 29.25000 N ? C ? 240 1
1905 ATOM 1741 CE2 . TRP C 68 ? 79.92400 22.83900 7.56300 1.000 29.25000 C ? C ? 240 1
1906 ATOM 1742 CE3 . TRP C 68 ? 82.18100 23.61900 7.18200 1.000 29.25000 C ? C ? 240 1
1907 ATOM 1743 CZ2 . TRP C 68 ? 80.37400 21.59200 8.01800 1.000 29.25000 C ? C ? 240 1
1908 ATOM 1744 CZ3 . TRP C 68 ? 82.63200 22.38000 7.63100 1.000 29.25000 C ? C ? 240 1
1909 ATOM 1745 CH2 . TRP C 68 ? 81.73000 21.38100 8.04300 1.000 29.25000 C ? C ? 240 1
1910 ATOM 1746 N . SER C 69 ? 82.16000 26.79600 8.75100 1.000 69.62000 N ? C ? 241 1
1911 ATOM 1747 CA . SER C 69 ? 82.76500 26.32300 9.98400 1.000 69.62000 C ? C ? 241 1
1912 ATOM 1748 C . SER C 69 ? 82.22900 27.19300 11.10700 1.000 69.62000 C ? C ? 241 1
1913 ATOM 1749 O . SER C 69 ? 81.79800 26.69500 12.14200 1.000 69.62000 O ? C ? 241 1
1914 ATOM 1750 CB . SER C 69 ? 84.28900 26.45300 9.91100 1.000 83.47000 C ? C ? 241 1
1915 ATOM 1751 OG . SER C 69 ? 84.86100 25.39900 9.15300 1.000 83.47000 O ? C ? 241 1
1916 ATOM 1752 N . VAL C 70 ? 82.24800 28.50000 10.87800 1.000 35.37000 N ? C ? 242 1
1917 ATOM 1753 CA . VAL C 70 ? 81.76800 29.45900 11.86200 1.000 35.37000 C ? C ? 242 1
1918 ATOM 1754 C . VAL C 70 ? 80.30500 29.24400 12.24500 1.000 35.37000 C ? C ? 242 1
1919 ATOM 1755 O . VAL C 70 ? 79.99100 29.09300 13.42200 1.000 35.37000 O ? C ? 242 1
1920 ATOM 1756 CB . VAL C 70 ? 81.93900 30.90700 11.35000 1.000 24.78000 C ? C ? 242 1
1921 ATOM 1757 CG1 . VAL C 70 ? 81.38000 31.89200 12.37000 1.000 24.78000 C ? C ? 242 1
1922 ATOM 1758 CG2 . VAL C 70 ? 83.40800 31.18700 11.07200 1.000 24.78000 C ? C ? 242 1
1923 ATOM 1759 N . GLU C 71 ? 79.41200 29.24400 11.25800 1.000 74.08000 N ? C ? 243 1
1924 ATOM 1760 CA . GLU C 71 ? 77.98600 29.04900 11.52300 1.000 74.08000 C ? C ? 243 1
1925 ATOM 1761 C . GLU C 71 ? 77.79900 27.72700 12.25200 1.000 74.08000 C ? C ? 243 1
1926 ATOM 1762 O . GLU C 71 ? 77.09500 27.65100 13.25800 1.000 74.08000 O ? C ? 243 1
1927 ATOM 1763 CB . GLU C 71 ? 77.17800 29.04500 10.21300 1.000 51.97000 C ? C ? 243 1
1928 ATOM 1764 N . THR C 72 ? 78.45100 26.68800 11.74500 1.000 56.61000 N ? C ? 244 1
1929 ATOM 1765 CA . THR C 72 ? 78.36300 25.36300 12.34500 1.000 56.61000 C ? C ? 244 1
1930 ATOM 1766 C . THR C 72 ? 78.86600 25.38100 13.78700 1.000 56.61000 C ? C ? 244 1
1931 ATOM 1767 O . THR C 72 ? 78.18000 24.92500 14.70400 1.000 56.61000 O ? C ? 244 1
1932 ATOM 1768 CB . THR C 72 ? 79.20200 24.33400 11.55200 1.000 84.25000 C ? C ? 244 1
1933 ATOM 1769 OG1 . THR C 72 ? 78.74000 24.27300 10.19500 1.000 84.25000 O ? C ? 244 1
1934 ATOM 1770 CG2 . THR C 72 ? 79.09200 22.95400 12.19100 1.000 84.25000 C ? C ? 244 1
1935 ATOM 1771 N . ALA C 73 ? 80.07500 25.90700 13.96500 1.000 56.71000 N ? C ? 245 1
1936 ATOM 1772 CA . ALA C 73 ? 80.72000 25.99800 15.27000 1.000 56.71000 C ? C ? 245 1
1937 ATOM 1773 C . ALA C 73 ? 79.88000 26.78200 16.26600 1.000 56.71000 C ? C ? 245 1
1938 ATOM 1774 O . ALA C 73 ? 79.82100 26.44000 17.43500 1.000 56.71000 O ? C ? 245 1
1939 ATOM 1775 CB . ALA C 73 ? 82.08700 26.64500 15.12400 1.000 67.97000 C ? C ? 245 1
1940 ATOM 1776 N . THR C 74 ? 79.24300 27.84700 15.81000 1.000 7.07000 N ? C ? 246 1
1941 ATOM 1777 CA . THR C 74 ? 78.40900 28.63900 16.68700 1.000 7.07000 C ? C ? 246 1
1942 ATOM 1778 C . THR C 74 ? 77.11300 27.87900 16.82000 1.000 7.07000 C ? C ? 246 1
1943 ATOM 1779 O . THR C 74 ? 76.30100 28.16500 17.70700 1.000 7.07000 O ? C ? 246 1
1944 ATOM 1780 CB . THR C 74 ? 78.06400 29.99000 16.06700 1.000 23.63000 C ? C ? 246 1
1945 ATOM 1781 OG1 . THR C 74 ? 79.24300 30.57700 15.51900 1.000 23.63000 O ? C ? 246 1
1946 ATOM 1782 CG2 . THR C 74 ? 77.46600 30.91400 17.10300 1.000 23.63000 C ? C ? 246 1
1947 ATOM 1783 N . THR C 75 ? 76.93600 26.90500 15.92800 1.000 65.21000 N ? C ? 247 1
1948 ATOM 1784 CA . THR C 75 ? 75.72900 26.08400 15.83700 1.000 65.21000 C ? C ? 247 1
1949 ATOM 1785 C . THR C 75 ? 74.52000 26.99600 15.71200 1.000 65.21000 C ? C ? 247 1
1950 ATOM 1786 O . THR C 75 ? 73.75900 27.20900 16.64800 1.000 65.21000 O ? C ? 247 1
1951 ATOM 1787 CB . THR C 75 ? 75.54600 25.11700 17.03600 1.000 51.91000 C ? C ? 247 1
1952 ATOM 1788 OG1 . THR C 75 ? 74.21700 25.24100 17.55900 1.000 51.91000 O ? C ? 247 1
1953 ATOM 1789 CG2 . THR C 75 ? 76.55900 25.38900 18.11600 1.000 51.91000 C ? C ? 247 1
1954 ATOM 1790 N . VAL C 76 ? 74.38500 27.55800 14.52300 1.000 149.65000 N ? C ? 248 1
1955 ATOM 1791 CA . VAL C 76 ? 73.29800 28.45400 14.20200 1.000 149.65000 C ? C ? 248 1
1956 ATOM 1792 C . VAL C 76 ? 72.60500 27.82300 12.99900 1.000 149.65000 C ? C ? 248 1
1957 ATOM 1793 O . VAL C 76 ? 71.41300 28.02500 12.76800 1.000 149.65000 O ? C ? 248 1
1958 ATOM 1794 CB . VAL C 76 ? 73.84700 29.84300 13.84500 1.000 43.98000 C ? C ? 248 1
1959 ATOM 1795 CG1 . VAL C 76 ? 72.74100 30.85000 13.83300 1.000 43.98000 C ? C ? 248 1
1960 ATOM 1796 CG2 . VAL C 76 ? 74.90700 30.25400 14.85400 1.000 43.98000 C ? C ? 248 1
1961 ATOM 1797 N . GLY C 77 ? 73.37900 27.03600 12.25300 1.000 161.60000 N ? C ? 249 1
1962 ATOM 1798 CA . GLY C 77 ? 72.87500 26.34200 11.07900 1.000 161.60000 C ? C ? 249 1
1963 ATOM 1799 C . GLY C 77 ? 71.95700 27.17000 10.20900 1.000 161.60000 C ? C ? 249 1
1964 ATOM 1800 O . GLY C 77 ? 70.74100 26.99600 10.24300 1.000 161.60000 O ? C ? 249 1
1965 ATOM 1801 N . TYR C 78 ? 72.53700 28.07100 9.42300 1.000 80.00000 N ? C ? 250 1
1966 ATOM 1802 CA . TYR C 78 ? 71.74000 28.92300 8.55800 1.000 80.00000 C ? C ? 250 1
1967 ATOM 1803 C . TYR C 78 ? 71.01500 28.06900 7.55400 1.000 80.00000 C ? C ? 250 1
1968 ATOM 1804 O . TYR C 78 ? 69.87200 28.34500 7.22400 1.000 80.00000 O ? C ? 250 1
1969 ATOM 1805 CB . TYR C 78 ? 72.62400 29.94000 7.83200 1.000 45.30000 C ? C ? 250 1
1970 ATOM 1806 CG . TYR C 78 ? 72.70500 31.25300 8.55400 1.000 45.30000 C ? C ? 250 1
1971 ATOM 1807 CD1 . TYR C 78 ? 71.55200 31.86500 9.05400 1.000 45.30000 C ? C ? 250 1
1972 ATOM 1808 CD2 . TYR C 78 ? 73.93700 31.85600 8.80100 1.000 45.30000 C ? C ? 250 1
1973 ATOM 1809 CE1 . TYR C 78 ? 71.62100 33.05400 9.79600 1.000 45.30000 C ? C ? 250 1
1974 ATOM 1810 CE2 . TYR C 78 ? 74.02700 33.05000 9.54300 1.000 45.30000 C ? C ? 250 1
1975 ATOM 1811 CZ . TYR C 78 ? 72.86500 33.64500 10.04000 1.000 45.30000 C ? C ? 250 1
1976 ATOM 1812 OH . TYR C 78 ? 72.95400 34.82200 10.76600 1.000 45.30000 O ? C ? 250 1
1977 ATOM 1813 N . GLY C 79 ? 71.68500 27.01800 7.09300 1.000 74.91000 N ? C ? 251 1
1978 ATOM 1814 CA . GLY C 79 ? 71.09700 26.13700 6.10300 1.000 74.91000 C ? C ? 251 1
1979 ATOM 1815 C . GLY C 79 ? 71.61200 26.51900 4.72800 1.000 74.91000 C ? C ? 251 1
1980 ATOM 1816 O . GLY C 79 ? 71.54900 25.74000 3.77600 1.000 74.91000 O ? C ? 251 1
1981 ATOM 1817 N . ASP C 80 ? 72.12400 27.74100 4.63900 1.000 58.01000 N ? C ? 252 1
1982 ATOM 1818 CA . ASP C 80 ? 72.68600 28.27700 3.41000 1.000 58.01000 C ? C ? 252 1
1983 ATOM 1819 C . ASP C 80 ? 73.79100 27.35700 2.89100 1.000 58.01000 C ? C ? 252 1
1984 ATOM 1820 O . ASP C 80 ? 74.09500 27.35400 1.70000 1.000 58.01000 O ? C ? 252 1
1985 ATOM 1821 CB . ASP C 80 ? 73.26200 29.66700 3.67700 1.000 67.60000 C ? C ? 252 1
1986 ATOM 1822 CG . ASP C 80 ? 74.65900 29.61700 4.27400 1.000 67.60000 C ? C ? 252 1
1987 ATOM 1823 OD1 . ASP C 80 ? 74.81300 29.24400 5.46800 1.000 67.60000 O ? C ? 252 1
1988 ATOM 1824 OD2 . ASP C 80 ? 75.60900 29.95300 3.53600 1.000 67.60000 O ? C ? 252 1
1989 ATOM 1825 N . LEU C 81 ? 74.39000 26.58400 3.79800 1.000 75.99000 N ? C ? 253 1
1990 ATOM 1826 CA . LEU C 81 ? 75.46600 25.65700 3.44600 1.000 75.99000 C ? C ? 253 1
1991 ATOM 1827 C . LEU C 81 ? 75.55200 24.48500 4.42100 1.000 75.99000 C ? C ? 253 1
1992 ATOM 1828 O . LEU C 81 ? 75.27800 24.63700 5.61600 1.000 75.99000 O ? C ? 253 1
1993 ATOM 1829 CB . LEU C 81 ? 76.81500 26.38800 3.43100 1.000 49.21000 C ? C ? 253 1
1994 ATOM 1830 CG . LEU C 81 ? 77.03900 27.54700 2.45300 1.000 49.21000 C ? C ? 253 1
1995 ATOM 1831 CD1 . LEU C 81 ? 78.43100 28.09800 2.62900 1.000 49.21000 C ? C ? 253 1
1996 ATOM 1832 CD2 . LEU C 81 ? 76.85800 27.07000 1.03900 1.000 49.21000 C ? C ? 253 1
1997 ATOM 1833 N . TYR C 82 ? 75.93400 23.32200 3.89000 1.000 38.98000 N ? C ? 254 1
1998 ATOM 1834 CA . TYR C 82 ? 76.10300 22.09600 4.67400 1.000 38.98000 C ? C ? 254 1
1999 ATOM 1835 C . TYR C 82 ? 76.73600 20.95000 3.87800 1.000 38.98000 C ? C ? 254 1
2000 ATOM 1836 O . TYR C 82 ? 76.64500 20.89600 2.65500 1.000 38.98000 O ? C ? 254 1
2001 ATOM 1837 CB . TYR C 82 ? 74.76800 21.63300 5.25000 1.000 100.23000 C ? C ? 254 1
2002 ATOM 1838 CG . TYR C 82 ? 73.67800 21.44000 4.23200 1.000 100.23000 C ? C ? 254 1
2003 ATOM 1839 CD1 . TYR C 82 ? 73.04900 22.53300 3.64600 1.000 100.23000 C ? C ? 254 1
2004 ATOM 1840 CD2 . TYR C 82 ? 73.23400 20.16500 3.89800 1.000 100.23000 C ? C ? 254 1
2005 ATOM 1841 CE1 . TYR C 82 ? 71.99900 22.36500 2.75700 1.000 100.23000 C ? C ? 254 1
2006 ATOM 1842 CE2 . TYR C 82 ? 72.18500 19.98400 3.01100 1.000 100.23000 C ? C ? 254 1
2007 ATOM 1843 CZ . TYR C 82 ? 71.56900 21.08800 2.44600 1.000 100.23000 C ? C ? 254 1
2008 ATOM 1844 OH . TYR C 82 ? 70.50900 20.91700 1.58500 1.000 100.23000 O ? C ? 254 1
2009 ATOM 1845 N . PRO C 83 ? 77.40600 20.02100 4.56900 1.000 50.31000 N ? C ? 255 1
2010 ATOM 1846 CA . PRO C 83 ? 78.02700 18.91100 3.84900 1.000 50.31000 C ? C ? 255 1
2011 ATOM 1847 C . PRO C 83 ? 77.04300 17.82400 3.42800 1.000 50.31000 C ? C ? 255 1
2012 ATOM 1848 O . PRO C 83 ? 75.99700 17.63000 4.05400 1.000 50.31000 O ? C ? 255 1
2013 ATOM 1849 CB . PRO C 83 ? 79.06800 18.39000 4.83200 1.000 85.79000 C ? C ? 255 1
2014 ATOM 1850 CG . PRO C 83 ? 78.48600 18.68900 6.16400 1.000 85.79000 C ? C ? 255 1
2015 ATOM 1851 CD . PRO C 83 ? 77.65100 19.94100 6.01900 1.000 85.79000 C ? C ? 255 1
2016 ATOM 1852 N . VAL C 84 ? 77.39500 17.12500 2.35300 1.000 72.85000 N ? C ? 256 1
2017 ATOM 1853 CA . VAL C 84 ? 76.58500 16.03900 1.82000 1.000 72.85000 C ? C ? 256 1
2018 ATOM 1854 C . VAL C 84 ? 77.48800 14.83200 1.67000 1.000 72.85000 C ? C ? 256 1
2019 ATOM 1855 O . VAL C 84 ? 77.02300 13.71100 1.48100 1.000 72.85000 O ? C ? 256 1
2020 ATOM 1856 CB . VAL C 84 ? 76.00700 16.38000 0.44300 1.000 52.28000 C ? C ? 256 1
2021 ATOM 1857 CG1 . VAL C 84 ? 74.71000 15.61400 0.23400 1.000 52.28000 C ? C ? 256 1
2022 ATOM 1858 CG2 . VAL C 84 ? 75.78200 17.88100 0.32200 1.000 52.28000 C ? C ? 256 1
2023 ATOM 1859 N . THR C 85 ? 78.79000 15.08200 1.73900 1.000 92.04000 N ? C ? 257 1
2024 ATOM 1860 CA . THR C 85 ? 79.78400 14.02800 1.64500 1.000 92.04000 C ? C ? 257 1
2025 ATOM 1861 C . THR C 85 ? 79.79700 13.34200 3.00000 1.000 92.04000 C ? C ? 257 1
2026 ATOM 1862 O . THR C 85 ? 79.79600 14.01800 4.02700 1.000 92.04000 O ? C ? 257 1
2027 ATOM 1863 CB . THR C 85 ? 81.18400 14.60100 1.40400 1.000 90.13000 C ? C ? 257 1
2028 ATOM 1864 OG1 . THR C 85 ? 81.10000 15.73400 0.53200 1.000 90.13000 O ? C ? 257 1
2029 ATOM 1865 CG2 . THR C 85 ? 82.09100 13.53600 0.80000 1.000 90.13000 C ? C ? 257 1
2030 ATOM 1866 N . LEU C 86 ? 79.80800 12.01300 3.01800 1.000 123.13000 N ? C ? 258 1
2031 ATOM 1867 CA . LEU C 86 ? 79.82700 11.30100 4.29100 1.000 123.13000 C ? C ? 258 1
2032 ATOM 1868 C . LEU C 86 ? 80.90600 11.90800 5.18300 1.000 123.13000 C ? C ? 258 1
2033 ATOM 1869 O . LEU C 86 ? 80.66000 12.23400 6.34500 1.000 123.13000 O ? C ? 258 1
2034 ATOM 1870 CB . LEU C 86 ? 80.11000 9.81500 4.07300 1.000 177.20000 C ? C ? 258 1
2035 ATOM 1871 CG . LEU C 86 ? 79.79000 8.92200 5.27500 1.000 177.20000 C ? C ? 258 1
2036 ATOM 1872 CD1 . LEU C 86 ? 78.28900 8.92800 5.52900 1.000 177.20000 C ? C ? 258 1
2037 ATOM 1873 CD2 . LEU C 86 ? 80.28800 7.50900 5.01600 1.000 177.20000 C ? C ? 258 1
2038 ATOM 1874 N . TRP C 87 ? 82.09900 12.06600 4.62000 1.000 105.09000 N ? C ? 259 1
2039 ATOM 1875 CA . TRP C 87 ? 83.22500 12.64500 5.34000 1.000 105.09000 C ? C ? 259 1
2040 ATOM 1876 C . TRP C 87 ? 82.91200 14.09300 5.70100 1.000 105.09000 C ? C ? 259 1
2041 ATOM 1877 O . TRP C 87 ? 83.00400 14.49100 6.86200 1.000 105.09000 O ? C ? 259 1
2042 ATOM 1878 CB . TRP C 87 ? 84.48600 12.58500 4.47200 1.000 201.42000 C ? C ? 259 1
2043 ATOM 1879 CG . TRP C 87 ? 85.35700 11.39200 4.74700 1.000 201.42000 C ? C ? 259 1
2044 ATOM 1880 CD1 . TRP C 87 ? 86.71400 11.32400 4.61300 1.000 201.42000 C ? C ? 259 1
2045 ATOM 1881 CD2 . TRP C 87 ? 84.93200 10.10200 5.21200 1.000 201.42000 C ? C ? 259 1
2046 ATOM 1882 NE1 . TRP C 87 ? 87.16100 10.07300 4.96600 1.000 201.42000 N ? C ? 259 1
2047 ATOM 1883 CE2 . TRP C 87 ? 86.09000 9.30400 5.33800 1.000 201.42000 C ? C ? 259 1
2048 ATOM 1884 CE3 . TRP C 87 ? 83.68700 9.54200 5.53500 1.000 201.42000 C ? C ? 259 1
2049 ATOM 1885 CZ2 . TRP C 87 ? 86.03900 7.97400 5.77400 1.000 201.42000 C ? C ? 259 1
2050 ATOM 1886 CZ3 . TRP C 87 ? 83.63700 8.22000 5.96900 1.000 201.42000 C ? C ? 259 1
2051 ATOM 1887 CH2 . TRP C 87 ? 84.80700 7.45300 6.08300 1.000 201.42000 C ? C ? 259 1
2052 ATOM 1888 N . GLY C 88 ? 82.54300 14.87900 4.69600 1.000 64.22000 N ? C ? 260 1
2053 ATOM 1889 CA . GLY C 88 ? 82.21300 16.26700 4.94100 1.000 64.22000 C ? C ? 260 1
2054 ATOM 1890 C . GLY C 88 ? 81.29000 16.39800 6.13500 1.000 64.22000 C ? C ? 260 1
2055 ATOM 1891 O . GLY C 88 ? 81.33700 17.40100 6.84400 1.000 64.22000 O ? C ? 260 1
2056 ATOM 1892 N . ARG C 89 ? 80.45500 15.38300 6.36000 1.000 96.43000 N ? C ? 261 1
2057 ATOM 1893 CA . ARG C 89 ? 79.51700 15.38500 7.48200 1.000 96.43000 C ? C ? 261 1
2058 ATOM 1894 C . ARG C 89 ? 80.27500 15.14800 8.77900 1.000 96.43000 C ? C ? 261 1
2059 ATOM 1895 O . ARG C 89 ? 79.90200 15.66000 9.83600 1.000 96.43000 O ? C ? 261 1
2060 ATOM 1896 CB . ARG C 89 ? 78.45100 14.30100 7.29600 1.000 108.14000 C ? C ? 261 1
2061 ATOM 1897 CG . ARG C 89 ? 77.67000 14.43400 5.99800 1.000 108.14000 C ? C ? 261 1
2062 ATOM 1898 CD . ARG C 89 ? 76.17400 14.26100 6.20600 1.000 108.14000 C ? C ? 261 1
2063 ATOM 1899 NE . ARG C 89 ? 75.40100 15.14300 5.33500 1.000 108.14000 N ? C ? 261 1
2064 ATOM 1900 CZ . ARG C 89 ? 74.30900 14.77300 4.67200 1.000 108.14000 C ? C ? 261 1
2065 ATOM 1901 NH1 . ARG C 89 ? 73.85100 13.53100 4.77800 1.000 108.14000 N ? C ? 261 1
2066 ATOM 1902 NH2 . ARG C 89 ? 73.67300 15.64600 3.90100 1.000 108.14000 N ? C ? 261 1
2067 ATOM 1903 N . CYS C 90 ? 81.34400 14.36600 8.69500 1.000 55.15000 N ? C ? 262 1
2068 ATOM 1904 CA . CYS C 90 ? 82.15500 14.09300 9.87000 1.000 55.15000 C ? C ? 262 1
2069 ATOM 1905 C . CYS C 90 ? 82.75100 15.41600 10.29100 1.000 55.15000 C ? C ? 262 1
2070 ATOM 1906 O . CYS C 90 ? 82.50500 15.89300 11.39700 1.000 55.15000 O ? C ? 262 1
2071 ATOM 1907 CB . CYS C 90 ? 83.26600 13.10000 9.54000 1.000 107.02000 C ? C ? 262 1
2072 ATOM 1908 SG . CYS C 90 ? 82.84000 11.38700 9.91000 1.000 107.02000 S ? C ? 262 1
2073 ATOM 1909 N . VAL C 91 ? 83.52000 16.01400 9.38800 1.000 42.16000 N ? C ? 263 1
2074 ATOM 1910 CA . VAL C 91 ? 84.15000 17.30200 9.64900 1.000 42.16000 C ? C ? 263 1
2075 ATOM 1911 C . VAL C 91 ? 83.14500 18.25400 10.30100 1.000 42.16000 C ? C ? 263 1
2076 ATOM 1912 O . VAL C 91 ? 83.50600 19.08100 11.14700 1.000 42.16000 O ? C ? 263 1
2077 ATOM 1913 CB . VAL C 91 ? 84.68600 17.93400 8.34300 1.000 51.75000 C ? C ? 263 1
2078 ATOM 1914 CG1 . VAL C 91 ? 85.34300 19.27900 8.62800 1.000 51.75000 C ? C ? 263 1
2079 ATOM 1915 CG2 . VAL C 91 ? 85.68400 16.99200 7.70000 1.000 51.75000 C ? C ? 263 1
2080 ATOM 1916 N . ALA C 92 ? 81.88100 18.12900 9.91100 1.000 43.91000 N ? C ? 264 1
2081 ATOM 1917 CA . ALA C 92 ? 80.84200 18.96800 10.48800 1.000 43.91000 C ? C ? 264 1
2082 ATOM 1918 C . ALA C 92 ? 80.74000 18.65500 11.98600 1.000 43.91000 C ? C ? 264 1
2083 ATOM 1919 O . ALA C 92 ? 80.91800 19.53500 12.83400 1.000 43.91000 O ? C ? 264 1
2084 ATOM 1920 CB . ALA C 92 ? 79.51500 18.70000 9.79900 1.000 82.86000 C ? C ? 264 1
2085 ATOM 1921 N . VAL C 93 ? 80.46500 17.39400 12.30200 1.000 47.04000 N ? C ? 265 1
2086 ATOM 1922 CA . VAL C 93 ? 80.34700 16.97100 13.68800 1.000 47.04000 C ? C ? 265 1
2087 ATOM 1923 C . VAL C 93 ? 81.48600 17.56400 14.50900 1.000 47.04000 C ? C ? 265 1
2088 ATOM 1924 O . VAL C 93 ? 81.26400 18.25300 15.50100 1.000 47.04000 O ? C ? 265 1
2089 ATOM 1925 CB . VAL C 93 ? 80.38700 15.43400 13.80200 1.000 54.67000 C ? C ? 265 1
2090 ATOM 1926 CG1 . VAL C 93 ? 81.07800 15.01700 15.09400 1.000 54.67000 C ? C ? 265 1
2091 ATOM 1927 CG2 . VAL C 93 ? 78.97600 14.88100 13.76100 1.000 54.67000 C ? C ? 265 1
2092 ATOM 1928 N . VAL C 94 ? 82.71000 17.29300 14.08600 1.000 44.26000 N ? C ? 266 1
2093 ATOM 1929 CA . VAL C 94 ? 83.87200 17.80900 14.78300 1.000 44.26000 C ? C ? 266 1
2094 ATOM 1930 C . VAL C 94 ? 83.75700 19.31000 14.99700 1.000 44.26000 C ? C ? 266 1
2095 ATOM 1931 O . VAL C 94 ? 83.67200 19.77500 16.13000 1.000 44.26000 O ? C ? 266 1
2096 ATOM 1932 CB . VAL C 94 ? 85.15900 17.53200 13.99300 1.000 42.81000 C ? C ? 266 1
2097 ATOM 1933 CG1 . VAL C 94 ? 86.24700 18.52900 14.39400 1.000 42.81000 C ? C ? 266 1
2098 ATOM 1934 CG2 . VAL C 94 ? 85.60700 16.09900 14.23400 1.000 42.81000 C ? C ? 266 1
2099 ATOM 1935 N . VAL C 95 ? 83.75200 20.06700 13.90500 1.000 45.50000 N ? C ? 267 1
2100 ATOM 1936 CA . VAL C 95 ? 83.66800 21.51400 14.01000 1.000 45.50000 C ? C ? 267 1
2101 ATOM 1937 C . VAL C 95 ? 82.48500 21.93900 14.87500 1.000 45.50000 C ? C ? 267 1
2102 ATOM 1938 O . VAL C 95 ? 82.39600 23.09300 15.30300 1.000 45.50000 O ? C ? 267 1
2103 ATOM 1939 CB . VAL C 95 ? 83.54900 22.16500 12.62300 1.000 63.71000 C ? C ? 267 1
2104 ATOM 1940 CG1 . VAL C 95 ? 82.28600 21.70700 11.95400 1.000 63.71000 C ? C ? 267 1
2105 ATOM 1941 CG2 . VAL C 95 ? 83.56700 23.68500 12.75000 1.000 63.71000 C ? C ? 267 1
2106 ATOM 1942 N . MET C 96 ? 81.57600 21.00800 15.13700 1.000 90.80000 N ? C ? 268 1
2107 ATOM 1943 CA . MET C 96 ? 80.42800 21.32300 15.96800 1.000 90.80000 C ? C ? 268 1
2108 ATOM 1944 C . MET C 96 ? 80.81300 21.27400 17.43500 1.000 90.80000 C ? C ? 268 1
2109 ATOM 1945 O . MET C 96 ? 80.81300 22.30200 18.10400 1.000 90.80000 O ? C ? 268 1
2110 ATOM 1946 CB . MET C 96 ? 79.29100 20.34900 15.71400 1.000 73.31000 C ? C ? 268 1
2111 ATOM 1947 CG . MET C 96 ? 78.10500 20.97800 15.04300 1.000 73.31000 C ? C ? 268 1
2112 ATOM 1948 SD . MET C 96 ? 77.53400 19.87100 13.78000 1.000 73.31000 S ? C ? 268 1
2113 ATOM 1949 CE . MET C 96 ? 75.86200 19.55800 14.31800 1.000 73.31000 C ? C ? 268 1
2114 ATOM 1950 N . VAL C 97 ? 81.14700 20.08800 17.93900 1.000 46.30000 N ? C ? 269 1
2115 ATOM 1951 CA . VAL C 97 ? 81.52200 19.96000 19.34300 1.000 46.30000 C ? C ? 269 1
2116 ATOM 1952 C . VAL C 97 ? 82.54800 21.02300 19.69400 1.000 46.30000 C ? C ? 269 1
2117 ATOM 1953 O . VAL C 97 ? 82.41600 21.70800 20.70000 1.000 46.30000 O ? C ? 269 1
2118 ATOM 1954 CB . VAL C 97 ? 82.09100 18.55100 19.66800 1.000 44.71000 C ? C ? 269 1
2119 ATOM 1955 CG1 . VAL C 97 ? 81.41300 17.51200 18.80200 1.000 44.71000 C ? C ? 269 1
2120 ATOM 1956 CG2 . VAL C 97 ? 83.60100 18.51400 19.47400 1.000 44.71000 C ? C ? 269 1
2121 ATOM 1957 N . ALA C 98 ? 83.55900 21.16700 18.84700 1.000 42.84000 N ? C ? 270 1
2122 ATOM 1958 CA . ALA C 98 ? 84.59800 22.16000 19.06300 1.000 42.84000 C ? C ? 270 1
2123 ATOM 1959 C . ALA C 98 ? 83.95000 23.42500 19.58800 1.000 42.84000 C ? C ? 270 1
2124 ATOM 1960 O . ALA C 98 ? 84.43600 24.03400 20.52700 1.000 42.84000 O ? C ? 270 1
2125 ATOM 1961 CB . ALA C 98 ? 85.31600 22.45500 17.76300 1.000 52.09000 C ? C ? 270 1
2126 ATOM 1962 N . GLY C 99 ? 82.83600 23.80700 18.98300 1.000 20.59000 N ? C ? 271 1
2127 ATOM 1963 CA . GLY C 99 ? 82.14000 25.00300 19.41400 1.000 20.59000 C ? C ? 271 1
2128 ATOM 1964 C . GLY C 99 ? 81.34300 24.82300 20.69400 1.000 20.59000 C ? C ? 271 1
2129 ATOM 1965 O . GLY C 99 ? 81.47000 25.63000 21.61700 1.000 20.59000 O ? C ? 271 1
2130 ATOM 1966 N . ILE C 100 ? 80.51200 23.78200 20.75700 1.000 86.18000 N ? C ? 272 1
2131 ATOM 1967 CA . ILE C 100 ? 79.70200 23.53100 21.94800 1.000 86.18000 C ? C ? 272 1
2132 ATOM 1968 C . ILE C 100 ? 80.63000 23.45300 23.14700 1.000 86.18000 C ? C ? 272 1
2133 ATOM 1969 O . ILE C 100 ? 80.29200 23.87700 24.25500 1.000 86.18000 O ? C ? 272 1
2134 ATOM 1970 CB . ILE C 100 ? 78.94200 22.18700 21.86300 1.000 93.27000 C ? C ? 272 1
2135 ATOM 1971 CG1 . ILE C 100 ? 78.32500 22.01100 20.48000 1.000 93.27000 C ? C ? 272 1
2136 ATOM 1972 CG2 . ILE C 100 ? 77.85500 22.13500 22.92800 1.000 93.27000 C ? C ? 272 1
2137 ATOM 1973 CD1 . ILE C 100 ? 77.70700 20.64900 20.26700 1.000 93.27000 C ? C ? 272 1
2138 ATOM 1974 N . THR C 101 ? 81.81500 22.91000 22.89600 1.000 38.86000 N ? C ? 273 1
2139 ATOM 1975 CA . THR C 101 ? 82.82900 22.72300 23.91100 1.000 38.86000 C ? C ? 273 1
2140 ATOM 1976 C . THR C 101 ? 83.67000 23.97100 24.12600 1.000 38.86000 C ? C ? 273 1
2141 ATOM 1977 O . THR C 101 ? 83.62500 24.56500 25.19300 1.000 38.86000 O ? C ? 273 1
2142 ATOM 1978 CB . THR C 101 ? 83.70600 21.52900 23.52500 1.000 31.16000 C ? C ? 273 1
2143 ATOM 1979 OG1 . THR C 101 ? 83.16700 20.34600 24.13300 1.000 31.16000 O ? C ? 273 1
2144 ATOM 1980 CG2 . THR C 101 ? 85.14800 21.74300 23.94700 1.000 31.16000 C ? C ? 273 1
2145 ATOM 1981 N . SER C 102 ? 84.43100 24.37900 23.12000 1.000 63.09000 N ? C ? 274 1
2146 ATOM 1982 CA . SER C 102 ? 85.26100 25.56800 23.26400 1.000 63.09000 C ? C ? 274 1
2147 ATOM 1983 C . SER C 102 ? 84.50400 26.69300 23.96900 1.000 63.09000 C ? C ? 274 1
2148 ATOM 1984 O . SER C 102 ? 85.08500 27.46000 24.73400 1.000 63.09000 O ? C ? 274 1
2149 ATOM 1985 CB . SER C 102 ? 85.74200 26.06100 21.89600 1.000 147.09000 C ? C ? 274 1
2150 ATOM 1986 OG . SER C 102 ? 85.49400 27.45000 21.73500 1.000 147.09000 O ? C ? 274 1
2151 ATOM 1987 N . PHE C 103 ? 83.20500 26.79100 23.71800 1.000 58.96000 N ? C ? 275 1
2152 ATOM 1988 CA . PHE C 103 ? 82.41500 27.84100 24.33900 1.000 58.96000 C ? C ? 275 1
2153 ATOM 1989 C . PHE C 103 ? 82.00000 27.47600 25.74900 1.000 58.96000 C ? C ? 275 1
2154 ATOM 1990 O . PHE C 103 ? 81.87000 28.34700 26.60300 1.000 58.96000 O ? C ? 275 1
2155 ATOM 1991 CB . PHE C 103 ? 81.18700 28.14900 23.48600 1.000 80.78000 C ? C ? 275 1
2156 ATOM 1992 CG . PHE C 103 ? 81.40800 29.25700 22.51000 1.000 80.78000 C ? C ? 275 1
2157 ATOM 1993 CD1 . PHE C 103 ? 81.61900 30.55700 22.95900 1.000 80.78000 C ? C ? 275 1
2158 ATOM 1994 CD2 . PHE C 103 ? 81.44600 29.00100 21.14700 1.000 80.78000 C ? C ? 275 1
2159 ATOM 1995 CE1 . PHE C 103 ? 81.86700 31.59000 22.06500 1.000 80.78000 C ? C ? 275 1
2160 ATOM 1996 CE2 . PHE C 103 ? 81.69400 30.02400 20.24300 1.000 80.78000 C ? C ? 275 1
2161 ATOM 1997 CZ . PHE C 103 ? 81.90500 31.32400 20.70300 1.000 80.78000 C ? C ? 275 1
2162 ATOM 1998 N . GLY C 104 ? 81.79700 26.18500 25.99100 1.000 65.90000 N ? C ? 276 1
2163 ATOM 1999 CA . GLY C 104 ? 81.41100 25.73500 27.31600 1.000 65.90000 C ? C ? 276 1
2164 ATOM 2000 C . GLY C 104 ? 82.41800 26.17300 28.36400 1.000 65.90000 C ? C ? 276 1
2165 ATOM 2001 O . GLY C 104 ? 82.05100 26.71100 29.40800 1.000 65.90000 O ? C ? 276 1
2166 ATOM 2002 N . LEU C 105 ? 83.69300 25.93700 28.08200 1.000 49.06000 N ? C ? 277 1
2167 ATOM 2003 CA . LEU C 105 ? 84.75300 26.32400 28.99300 1.000 49.06000 C ? C ? 277 1
2168 ATOM 2004 C . LEU C 105 ? 84.57900 27.78500 29.38600 1.000 49.06000 C ? C ? 277 1
2169 ATOM 2005 O . LEU C 105 ? 84.51900 28.11400 30.57000 1.000 49.06000 O ? C ? 277 1
2170 ATOM 2006 CB . LEU C 105 ? 86.11000 26.13300 28.32800 1.000 67.65000 C ? C ? 277 1
2171 ATOM 2007 CG . LEU C 105 ? 86.83000 24.84900 28.72500 1.000 67.65000 C ? C ? 277 1
2172 ATOM 2008 CD1 . LEU C 105 ? 86.73300 23.83300 27.60500 1.000 67.65000 C ? C ? 277 1
2173 ATOM 2009 CD2 . LEU C 105 ? 88.27900 25.16500 29.03300 1.000 67.65000 C ? C ? 277 1
2174 ATOM 2010 N . VAL C 106 ? 84.49500 28.66200 28.39100 1.000 40.69000 N ? C ? 278 1
2175 ATOM 2011 CA . VAL C 106 ? 84.32000 30.08500 28.65600 1.000 40.69000 C ? C ? 278 1
2176 ATOM 2012 C . VAL C 106 ? 83.17700 30.31500 29.64100 1.000 40.69000 C ? C ? 278 1
2177 ATOM 2013 O . VAL C 106 ? 83.21900 31.24200 30.44700 1.000 40.69000 O ? C ? 278 1
2178 ATOM 2014 CB . VAL C 106 ? 84.02000 30.86500 27.36500 1.000 69.59000 C ? C ? 278 1
2179 ATOM 2015 CG1 . VAL C 106 ? 83.80600 32.34600 27.68000 1.000 69.59000 C ? C ? 278 1
2180 ATOM 2016 CG2 . VAL C 106 ? 85.16400 30.68500 26.38700 1.000 69.59000 C ? C ? 278 1
2181 ATOM 2017 N . THR C 107 ? 82.15100 29.47700 29.57300 1.000 86.17000 N ? C ? 279 1
2182 ATOM 2018 CA . THR C 107 ? 81.03400 29.62000 30.49300 1.000 86.17000 C ? C ? 279 1
2183 ATOM 2019 C . THR C 107 ? 81.50600 29.11500 31.83800 1.000 86.17000 C ? C ? 279 1
2184 ATOM 2020 O . THR C 107 ? 81.21200 29.71100 32.87000 1.000 86.17000 O ? C ? 279 1
2185 ATOM 2021 CB . THR C 107 ? 79.80800 28.80000 30.05100 1.000 137.70000 C ? C ? 279 1
2186 ATOM 2022 OG1 . THR C 107 ? 78.86600 29.67100 29.41600 1.000 137.70000 O ? C ? 279 1
2187 ATOM 2023 CG2 . THR C 107 ? 79.13100 28.14200 31.25200 1.000 137.70000 C ? C ? 279 1
2188 ATOM 2024 N . ALA C 108 ? 82.23800 28.00600 31.81300 1.000 80.33000 N ? C ? 280 1
2189 ATOM 2025 CA . ALA C 108 ? 82.77200 27.41800 33.03300 1.000 80.33000 C ? C ? 280 1
2190 ATOM 2026 C . ALA C 108 ? 83.60800 28.48000 33.71700 1.000 80.33000 C ? C ? 280 1
2191 ATOM 2027 O . ALA C 108 ? 83.37000 28.82200 34.87500 1.000 80.33000 O ? C ? 280 1
2192 ATOM 2028 CB . ALA C 108 ? 83.63000 26.20900 32.70200 1.000 56.84000 C ? C ? 280 1
2193 ATOM 2029 N . ALA C 109 ? 84.58600 29.00200 32.98500 1.000 57.57000 N ? C ? 281 1
2194 ATOM 2030 CA . ALA C 109 ? 85.45700 30.04100 33.50100 1.000 57.57000 C ? C ? 281 1
2195 ATOM 2031 C . ALA C 109 ? 84.61900 31.06400 34.25200 1.000 57.57000 C ? C ? 281 1
2196 ATOM 2032 O . ALA C 109 ? 84.83500 31.31900 35.43100 1.000 57.57000 O ? C ? 281 1
2197 ATOM 2033 CB . ALA C 109 ? 86.18600 30.71600 32.36200 1.000 4.90000 C ? C ? 281 1
2198 ATOM 2034 N . LEU C 110 ? 83.64400 31.63900 33.56400 1.000 84.25000 N ? C ? 282 1
2199 ATOM 2035 CA . LEU C 110 ? 82.78000 32.64300 34.16900 1.000 84.25000 C ? C ? 282 1
2200 ATOM 2036 C . LEU C 110 ? 81.97500 32.13100 35.36800 1.000 84.25000 C ? C ? 282 1
2201 ATOM 2037 O . LEU C 110 ? 81.74400 32.87100 36.32500 1.000 84.25000 O ? C ? 282 1
2202 ATOM 2038 CB . LEU C 110 ? 81.82800 33.20000 33.10900 1.000 98.47000 C ? C ? 282 1
2203 ATOM 2039 CG . LEU C 110 ? 82.35200 34.37500 32.28000 1.000 98.47000 C ? C ? 282 1
2204 ATOM 2040 CD1 . LEU C 110 ? 83.56900 33.94600 31.47100 1.000 98.47000 C ? C ? 282 1
2205 ATOM 2041 CD2 . LEU C 110 ? 81.24800 34.87200 31.37000 1.000 98.47000 C ? C ? 282 1
2206 ATOM 2042 N . ALA C 111 ? 81.54700 30.87100 35.31500 1.000 108.86000 N ? C ? 283 1
2207 ATOM 2043 CA . ALA C 111 ? 80.75900 30.29100 36.39900 1.000 108.86000 C ? C ? 283 1
2208 ATOM 2044 C . ALA C 111 ? 81.52500 30.28500 37.70800 1.000 108.86000 C ? C ? 283 1
2209 ATOM 2045 O . ALA C 111 ? 80.93700 30.44300 38.77200 1.000 108.86000 O ? C ? 283 1
2210 ATOM 2046 CB . ALA C 111 ? 80.33600 28.87400 36.04700 1.000 61.87000 C ? C ? 283 1
2211 ATOM 2047 N . THR C 112 ? 82.83800 30.10300 37.63300 1.000 131.43000 N ? C ? 284 1
2212 ATOM 2048 CA . THR C 112 ? 83.66400 30.07500 38.83400 1.000 131.43000 C ? C ? 284 1
2213 ATOM 2049 C . THR C 112 ? 84.10300 31.47500 39.25600 1.000 131.43000 C ? C ? 284 1
2214 ATOM 2050 O . THR C 112 ? 84.14200 31.78800 40.44600 1.000 131.43000 O ? C ? 284 1
2215 ATOM 2051 CB . THR C 112 ? 84.92600 29.20500 38.63300 1.000 65.78000 C ? C ? 284 1
2216 ATOM 2052 OG1 . THR C 112 ? 86.04300 30.04500 38.32400 1.000 65.78000 O ? C ? 284 1
2217 ATOM 2053 CG2 . THR C 112 ? 84.71900 28.21800 37.50600 1.000 65.78000 C ? C ? 284 1
2218 ATOM 2054 N . TRP C 113 ? 84.43200 32.31400 38.27800 1.000 125.70000 N ? C ? 285 1
2219 ATOM 2055 CA . TRP C 113 ? 84.86900 33.68000 38.55000 1.000 125.70000 C ? C ? 285 1
2220 ATOM 2056 C . TRP C 113 ? 83.74200 34.46400 39.21500 1.000 125.70000 C ? C ? 285 1
2221 ATOM 2057 O . TRP C 113 ? 83.88800 35.64200 39.54800 1.000 125.70000 O ? C ? 285 1
2222 ATOM 2058 CB . TRP C 113 ? 85.29500 34.36300 37.24600 1.000 166.82000 C ? C ? 285 1
2223 ATOM 2059 CG . TRP C 113 ? 85.76500 35.77500 37.42000 1.000 166.82000 C ? C ? 285 1
2224 ATOM 2060 CD1 . TRP C 113 ? 86.93900 36.19800 37.97500 1.000 166.82000 C ? C ? 285 1
2225 ATOM 2061 CD2 . TRP C 113 ? 85.06300 36.95800 37.01100 1.000 166.82000 C ? C ? 285 1
2226 ATOM 2062 NE1 . TRP C 113 ? 87.01000 37.57300 37.93400 1.000 166.82000 N ? C ? 285 1
2227 ATOM 2063 CE2 . TRP C 113 ? 85.87600 38.06500 37.35000 1.000 166.82000 C ? C ? 285 1
2228 ATOM 2064 CE3 . TRP C 113 ? 83.82500 37.18500 36.39200 1.000 166.82000 C ? C ? 285 1
2229 ATOM 2065 CZ2 . TRP C 113 ? 85.49000 39.37600 37.08700 1.000 166.82000 C ? C ? 285 1
2230 ATOM 2066 CZ3 . TRP C 113 ? 83.44400 38.49400 36.13300 1.000 166.82000 C ? C ? 285 1
2231 ATOM 2067 CH2 . TRP C 113 ? 84.27100 39.57200 36.47900 1.000 166.82000 C ? C ? 285 1
2232 ATOM 2068 N . PHE C 114 ? 82.61000 33.79500 39.39600 1.000 120.34000 N ? C ? 286 1
2233 ATOM 2069 CA . PHE C 114 ? 81.45800 34.39800 40.04400 1.000 120.34000 C ? C ? 286 1
2234 ATOM 2070 C . PHE C 114 ? 81.34700 33.76400 41.42100 1.000 120.34000 C ? C ? 286 1
2235 ATOM 2071 O . PHE C 114 ? 80.66200 34.27500 42.29900 1.000 120.34000 O ? C ? 286 1
2236 ATOM 2072 CB . PHE C 114 ? 80.19600 34.14300 39.22300 1.000 155.76000 C ? C ? 286 1
2237 ATOM 2073 CG . PHE C 114 ? 79.87000 35.24700 38.26200 1.000 155.76000 C ? C ? 286 1
2238 ATOM 2074 CD1 . PHE C 114 ? 80.71600 36.34700 38.14700 1.000 155.76000 C ? C ? 286 1
2239 ATOM 2075 CD2 . PHE C 114 ? 78.72600 35.19500 37.47500 1.000 155.76000 C ? C ? 286 1
2240 ATOM 2076 CE1 . PHE C 114 ? 80.43000 37.38100 37.26400 1.000 155.76000 C ? C ? 286 1
2241 ATOM 2077 CE2 . PHE C 114 ? 78.42900 36.22800 36.58400 1.000 155.76000 C ? C ? 286 1
2242 ATOM 2078 CZ . PHE C 114 ? 79.28600 37.32400 36.47900 1.000 155.76000 C ? C ? 286 1
2243 ATOM 2079 N . VAL C 115 ? 82.04700 32.64400 41.58500 1.000 147.30000 N ? C ? 287 1
2244 ATOM 2080 CA . VAL C 115 ? 82.09600 31.91800 42.84300 1.000 147.30000 C ? C ? 287 1
2245 ATOM 2081 C . VAL C 115 ? 83.32900 32.44800 43.57500 1.000 147.30000 C ? C ? 287 1
2246 ATOM 2082 O . VAL C 115 ? 83.40700 32.41300 44.80300 1.000 147.30000 O ? C ? 287 1
2247 ATOM 2083 CB . VAL C 115 ? 82.21000 30.39500 42.58900 1.000 85.47000 C ? C ? 287 1
2248 ATOM 2084 CG1 . VAL C 115 ? 82.82300 29.68900 43.78800 1.000 85.47000 C ? C ? 287 1
2249 ATOM 2085 CG2 . VAL C 115 ? 80.84400 29.81200 42.28900 1.000 85.47000 C ? C ? 287 1
2250 ATOM 2086 N . GLY C 116 ? 84.28800 32.95100 42.79700 1.000 141.54000 N ? C ? 288 1
2251 ATOM 2087 CA . GLY C 116 ? 85.51100 33.51300 43.35300 1.000 141.54000 C ? C ? 288 1
2252 ATOM 2088 C . GLY C 116 ? 85.19500 34.83400 44.02900 1.000 141.54000 C ? C ? 288 1
2253 ATOM 2089 O . GLY C 116 ? 86.02100 35.74700 44.10300 1.000 141.54000 O ? C ? 288 1
2254 ATOM 2090 N . ARG C 117 ? 83.95800 34.92100 44.50100 1.000 98.93000 N ? C ? 289 1
2255 ATOM 2091 CA . ARG C 117 ? 83.43400 36.07900 45.20300 1.000 98.93000 C ? C ? 289 1
2256 ATOM 2092 C . ARG C 117 ? 82.49700 35.49700 46.25400 1.000 98.93000 C ? C ? 289 1
2257 ATOM 2093 O . ARG C 117 ? 81.32400 35.87500 46.36000 1.000 98.93000 O ? C ? 289 1
2258 ATOM 2094 CB . ARG C 117 ? 82.67100 36.99200 44.24300 1.000 135.48000 C ? C ? 289 1
2259 ATOM 2095 CG . ARG C 117 ? 83.53400 38.07300 43.61800 1.000 135.48000 C ? C ? 289 1
2260 ATOM 2096 CD . ARG C 117 ? 83.58200 39.31000 44.49600 1.000 135.48000 C ? C ? 289 1
2261 ATOM 2097 NE . ARG C 117 ? 84.48900 40.32000 43.96200 1.000 135.48000 N ? C ? 289 1
2262 ATOM 2098 N . GLU C 118 ? 83.04300 34.54300 47.00500 1.000 220.34000 N ? C ? 290 1
2263 ATOM 2099 CA . GLU C 118 ? 82.33600 33.85400 48.07700 1.000 220.34000 C ? C ? 290 1
2264 ATOM 2100 C . GLU C 118 ? 82.90600 34.35400 49.40100 1.000 220.34000 C ? C ? 290 1
2265 ATOM 2101 O . GLU C 118 ? 82.27700 34.23400 50.45100 1.000 220.34000 O ? C ? 290 1
2266 ATOM 2102 CB . GLU C 118 ? 82.55300 32.34100 47.96700 1.000 156.56000 C ? C ? 290 1
2267 ATOM 2103 CG . GLU C 118 ? 83.99000 31.89800 48.23400 1.000 156.56000 C ? C ? 290 1
2268 ATOM 2104 CD . GLU C 118 ? 84.14200 30.38800 48.31600 1.000 156.56000 C ? C ? 290 1
2269 ATOM 2105 OE1 . GLU C 118 ? 83.11900 29.68200 48.45300 1.000 156.56000 O ? C ? 290 1
2270 ATOM 2106 OE2 . GLU C 118 ? 85.29100 29.90400 48.24300 1.000 156.56000 O ? C ? 290 1
2271 ATOM 2107 N . GLN C 119 ? 84.11000 34.91200 49.33200 1.000 182.89000 N ? C ? 291 1
2272 ATOM 2108 CA . GLN C 119 ? 84.79400 35.43900 50.50300 1.000 182.89000 C ? C ? 291 1
2273 ATOM 2109 C . GLN C 119 ? 84.01900 36.63900 51.07000 1.000 182.89000 C ? C ? 291 1
2274 ATOM 2110 O . GLN C 119 ? 83.90100 36.72900 52.31100 1.000 182.89000 O ? C ? 291 1
2275 ATOM 2111 CB . GLN C 119 ? 86.20400 35.86900 50.10300 1.000 185.30000 C ? C ? 291 1
2276 ATOM 2112 CG . GLN C 119 ? 86.15900 37.19500 49.38400 1.000 185.30000 C ? C ? 291 1
2277 ATOM 2113 CD . GLN C 119 ? 87.01900 37.30100 48.15200 1.000 185.30000 C ? C ? 291 1
2278 ATOM 2114 OE1 . GLN C 119 ? 87.67200 38.30700 47.96600 1.000 185.30000 O ? C ? 291 1
2279 ATOM 2115 NE2 . GLN C 119 ? 87.00200 36.29500 47.29400 1.000 185.30000 N ? C ? 291 1
2280 ATOM 2116 N . ALA D 23 ? 76.85800 43.53000 44.03300 1.000 189.15000 N ? D ? 292 1
2281 ATOM 2117 CA . ALA D 23 ? 77.70800 42.30400 43.98700 1.000 189.15000 C ? D ? 292 1
2282 ATOM 2118 C . ALA D 23 ? 78.52900 42.26600 42.70300 1.000 189.15000 C ? D ? 292 1
2283 ATOM 2119 O . ALA D 23 ? 79.32500 43.16800 42.43400 1.000 189.15000 O ? D ? 292 1
2284 ATOM 2120 CB . ALA D 23 ? 76.82800 41.05800 44.08300 1.000 76.26000 C ? D ? 292 1
2285 ATOM 2121 N . LEU D 24 ? 78.33000 41.21200 41.91800 1.000 159.21000 N ? D ? 293 1
2286 ATOM 2122 CA . LEU D 24 ? 79.03300 41.03600 40.65200 1.000 159.21000 C ? D ? 293 1
2287 ATOM 2123 C . LEU D 24 ? 78.36700 39.93400 39.83800 1.000 159.21000 C ? D ? 293 1
2288 ATOM 2124 O . LEU D 24 ? 77.70800 40.19600 38.83400 1.000 159.21000 O ? D ? 293 1
2289 ATOM 2125 CB . LEU D 24 ? 80.49800 40.67300 40.90100 1.000 124.16000 C ? D ? 293 1
2290 ATOM 2126 CG . LEU D 24 ? 81.35500 40.50700 39.64500 1.000 124.16000 C ? D ? 293 1
2291 ATOM 2127 CD1 . LEU D 24 ? 82.31300 41.68100 39.52600 1.000 124.16000 C ? D ? 293 1
2292 ATOM 2128 CD2 . LEU D 24 ? 82.11600 39.19100 39.70900 1.000 124.16000 C ? D ? 293 1
2293 ATOM 2129 N . HIS D 25 ? 78.54500 38.69600 40.28300 1.000 142.73000 N ? D ? 294 1
2294 ATOM 2130 CA . HIS D 25 ? 77.96000 37.55000 39.60900 1.000 142.73000 C ? D ? 294 1
2295 ATOM 2131 C . HIS D 25 ? 76.50500 37.81900 39.24600 1.000 142.73000 C ? D ? 294 1
2296 ATOM 2132 O . HIS D 25 ? 75.99900 37.30900 38.25200 1.000 142.73000 O ? D ? 294 1
2297 ATOM 2133 CB . HIS D 25 ? 78.04200 36.31700 40.51300 1.000 164.64000 C ? D ? 294 1
2298 ATOM 2134 CG . HIS D 25 ? 76.83800 36.12600 41.38300 1.000 164.64000 C ? D ? 294 1
2299 ATOM 2135 ND1 . HIS D 25 ? 75.89600 35.14900 41.14500 1.000 164.64000 N ? D ? 294 1
2300 ATOM 2136 CD2 . HIS D 25 ? 76.41800 36.79600 42.48100 1.000 164.64000 C ? D ? 294 1
2301 ATOM 2137 CE1 . HIS D 25 ? 74.94500 35.22500 42.06100 1.000 164.64000 C ? D ? 294 1
2302 ATOM 2138 NE2 . HIS D 25 ? 75.23800 36.21700 42.88400 1.000 164.64000 N ? D ? 294 1
2303 ATOM 2139 N . TRP D 26 ? 75.84500 38.63400 40.06200 1.000 98.88000 N ? D ? 295 1
2304 ATOM 2140 CA . TRP D 26 ? 74.43900 38.96700 39.86700 1.000 98.88000 C ? D ? 295 1
2305 ATOM 2141 C . TRP D 26 ? 74.24600 40.32800 39.21200 1.000 98.88000 C ? D ? 295 1
2306 ATOM 2142 O . TRP D 26 ? 73.14100 40.66700 38.79000 1.000 98.88000 O ? D ? 295 1
2307 ATOM 2143 CB . TRP D 26 ? 73.72600 38.95600 41.22000 1.000 179.07000 C ? D ? 295 1
2308 ATOM 2144 CG . TRP D 26 ? 72.35300 38.35700 41.21300 1.000 179.07000 C ? D ? 295 1
2309 ATOM 2145 CD1 . TRP D 26 ? 71.26800 38.80200 41.90800 1.000 179.07000 C ? D ? 295 1
2310 ATOM 2146 CD2 . TRP D 26 ? 71.92600 37.18200 40.51300 1.000 179.07000 C ? D ? 295 1
2311 ATOM 2147 NE1 . TRP D 26 ? 70.19100 37.97900 41.68900 1.000 179.07000 N ? D ? 295 1
2312 ATOM 2148 CE2 . TRP D 26 ? 70.56600 36.97600 40.83600 1.000 179.07000 C ? D ? 295 1
2313 ATOM 2149 CE3 . TRP D 26 ? 72.55800 36.28300 39.64400 1.000 179.07000 C ? D ? 295 1
2314 ATOM 2150 CZ2 . TRP D 26 ? 69.82600 35.90700 40.32200 1.000 179.07000 C ? D ? 295 1
2315 ATOM 2151 CZ3 . TRP D 26 ? 71.82200 35.21800 39.13300 1.000 179.07000 C ? D ? 295 1
2316 ATOM 2152 CH2 . TRP D 26 ? 70.46900 35.04100 39.47400 1.000 179.07000 C ? D ? 295 1
2317 ATOM 2153 N . ARG D 27 ? 75.31900 41.10700 39.13000 1.000 108.83000 N ? D ? 296 1
2318 ATOM 2154 CA . ARG D 27 ? 75.23800 42.43700 38.54100 1.000 108.83000 C ? D ? 296 1
2319 ATOM 2155 C . ARG D 27 ? 76.04200 42.55900 37.26200 1.000 108.83000 C ? D ? 296 1
2320 ATOM 2156 O . ARG D 27 ? 75.77500 43.43400 36.44100 1.000 108.83000 O ? D ? 296 1
2321 ATOM 2157 CB . ARG D 27 ? 75.71700 43.48900 39.54400 1.000 187.93000 C ? D ? 296 1
2322 ATOM 2158 N . ALA D 28 ? 77.03600 41.69200 37.09900 1.000 145.36000 N ? D ? 297 1
2323 ATOM 2159 CA . ALA D 28 ? 77.86700 41.70700 35.90200 1.000 145.36000 C ? D ? 297 1
2324 ATOM 2160 C . ALA D 28 ? 77.04100 41.15800 34.74600 1.000 145.36000 C ? D ? 297 1
2325 ATOM 2161 O . ALA D 28 ? 77.38500 41.33600 33.57500 1.000 145.36000 O ? D ? 297 1
2326 ATOM 2162 CB . ALA D 28 ? 79.11100 40.85300 36.11400 1.000 172.16000 C ? D ? 297 1
2327 ATOM 2163 N . ALA D 29 ? 75.94400 40.49100 35.09700 1.000 106.66000 N ? D ? 298 1
2328 ATOM 2164 CA . ALA D 29 ? 75.03700 39.90100 34.12100 1.000 106.66000 C ? D ? 298 1
2329 ATOM 2165 C . ALA D 29 ? 73.94000 40.89300 33.75300 1.000 106.66000 C ? D ? 298 1
2330 ATOM 2166 O . ALA D 29 ? 73.88500 41.37600 32.62300 1.000 106.66000 O ? D ? 298 1
2331 ATOM 2167 CB . ALA D 29 ? 74.42000 38.62500 34.68800 1.000 119.26000 C ? D ? 298 1
2332 ATOM 2168 N . GLY D 30 ? 73.07200 41.19200 34.71400 1.000 135.26000 N ? D ? 299 1
2333 ATOM 2169 CA . GLY D 30 ? 71.99200 42.12800 34.46900 1.000 135.26000 C ? D ? 299 1
2334 ATOM 2170 C . GLY D 30 ? 72.44100 43.33900 33.67300 1.000 135.26000 C ? D ? 299 1
2335 ATOM 2171 O . GLY D 30 ? 71.62800 44.00200 33.03400 1.000 135.26000 O ? D ? 299 1
2336 ATOM 2172 N . ALA D 31 ? 73.73800 43.62900 33.70100 1.000 130.51000 N ? D ? 300 1
2337 ATOM 2173 CA . ALA D 31 ? 74.27100 44.77400 32.97500 1.000 130.51000 C ? D ? 300 1
2338 ATOM 2174 C . ALA D 31 ? 74.79700 44.40500 31.60100 1.000 130.51000 C ? D ? 300 1
2339 ATOM 2175 O . ALA D 31 ? 74.60600 45.15000 30.64200 1.000 130.51000 O ? D ? 300 1
2340 ATOM 2176 CB . ALA D 31 ? 75.37300 45.43400 33.77700 1.000 154.48000 C ? D ? 300 1
2341 ATOM 2177 N . ALA D 32 ? 75.47100 43.26500 31.50800 1.000 124.43000 N ? D ? 301 1
2342 ATOM 2178 CA . ALA D 32 ? 76.03000 42.82200 30.23800 1.000 124.43000 C ? D ? 301 1
2343 ATOM 2179 C . ALA D 32 ? 74.97900 42.79700 29.15300 1.000 124.43000 C ? D ? 301 1
2344 ATOM 2180 O . ALA D 32 ? 75.22500 43.22600 28.03300 1.000 124.43000 O ? D ? 301 1
2345 ATOM 2181 CB . ALA D 32 ? 76.63200 41.45300 30.38000 1.000 169.43000 C ? D ? 301 1
2346 ATOM 2182 N . THR D 33 ? 73.80600 42.27300 29.48100 1.000 97.06000 N ? D ? 302 1
2347 ATOM 2183 CA . THR D 33 ? 72.73700 42.21000 28.50000 1.000 97.06000 C ? D ? 302 1
2348 ATOM 2184 C . THR D 33 ? 72.56800 43.58200 27.86300 1.000 97.06000 C ? D ? 302 1
2349 ATOM 2185 O . THR D 33 ? 72.42800 43.68500 26.64800 1.000 97.06000 O ? D ? 302 1
2350 ATOM 2186 CB . THR D 33 ? 71.40700 41.78000 29.13200 1.000 93.15000 C ? D ? 302 1
2351 ATOM 2187 OG1 . THR D 33 ? 70.81200 42.89700 29.80000 1.000 93.15000 O ? D ? 302 1
2352 ATOM 2188 CG2 . THR D 33 ? 71.63000 40.64500 30.12400 1.000 93.15000 C ? D ? 302 1
2353 ATOM 2189 N . VAL D 34 ? 72.59600 44.63600 28.67300 1.000 89.34000 N ? D ? 303 1
2354 ATOM 2190 CA . VAL D 34 ? 72.45700 45.98100 28.13400 1.000 89.34000 C ? D ? 303 1
2355 ATOM 2191 C . VAL D 34 ? 73.58500 46.23400 27.14300 1.000 89.34000 C ? D ? 303 1
2356 ATOM 2192 O . VAL D 34 ? 73.62500 47.27100 26.48800 1.000 89.34000 O ? D ? 303 1
2357 ATOM 2193 CB . VAL D 34 ? 72.51300 47.06700 29.23100 1.000 191.25000 C ? D ? 303 1
2358 ATOM 2194 CG1 . VAL D 34 ? 71.99300 48.38400 28.67300 1.000 191.25000 C ? D ? 303 1
2359 ATOM 2195 CG2 . VAL D 34 ? 71.68000 46.65000 30.43200 1.000 191.25000 C ? D ? 303 1
2360 ATOM 2196 N . LEU D 35 ? 74.50300 45.27800 27.04300 1.000 87.37000 N ? D ? 304 1
2361 ATOM 2197 CA . LEU D 35 ? 75.62200 45.37000 26.11200 1.000 87.37000 C ? D ? 304 1
2362 ATOM 2198 C . LEU D 35 ? 75.23500 44.64600 24.82700 1.000 87.37000 C ? D ? 304 1
2363 ATOM 2199 O . LEU D 35 ? 75.42000 45.17100 23.73000 1.000 87.37000 O ? D ? 304 1
2364 ATOM 2200 CB . LEU D 35 ? 76.87400 44.72000 26.70200 1.000 155.22000 C ? D ? 304 1
2365 ATOM 2201 CG . LEU D 35 ? 77.36100 45.32500 28.01500 1.000 155.22000 C ? D ? 304 1
2366 ATOM 2202 CD1 . LEU D 35 ? 78.34400 44.38700 28.70300 1.000 155.22000 C ? D ? 304 1
2367 ATOM 2203 CD2 . LEU D 35 ? 78.00800 46.66200 27.71700 1.000 155.22000 C ? D ? 304 1
2368 ATOM 2204 N . LEU D 36 ? 74.68900 43.44000 24.97000 1.000 102.09000 N ? D ? 305 1
2369 ATOM 2205 CA . LEU D 36 ? 74.26900 42.64300 23.82300 1.000 102.09000 C ? D ? 305 1
2370 ATOM 2206 C . LEU D 36 ? 73.24900 43.40000 22.99700 1.000 102.09000 C ? D ? 305 1
2371 ATOM 2207 O . LEU D 36 ? 73.33600 43.43500 21.77100 1.000 102.09000 O ? D ? 305 1
2372 ATOM 2208 CB . LEU D 36 ? 73.65500 41.32300 24.28200 1.000 93.16000 C ? D ? 305 1
2373 ATOM 2209 CG . LEU D 36 ? 72.92800 40.54000 23.19000 1.000 93.16000 C ? D ? 305 1
2374 ATOM 2210 CD1 . LEU D 36 ? 73.92400 39.68900 22.41300 1.000 93.16000 C ? D ? 305 1
2375 ATOM 2211 CD2 . LEU D 36 ? 71.85500 39.67500 23.81900 1.000 93.16000 C ? D ? 305 1
2376 ATOM 2212 N . VAL D 37 ? 72.27700 43.99900 23.67600 1.000 78.59000 N ? D ? 306 1
2377 ATOM 2213 CA . VAL D 37 ? 71.23900 44.76300 23.00100 1.000 78.59000 C ? D ? 306 1
2378 ATOM 2214 C . VAL D 37 ? 71.85800 45.84800 22.13400 1.000 78.59000 C ? D ? 306 1
2379 ATOM 2215 O . VAL D 37 ? 71.32000 46.19400 21.08500 1.000 78.59000 O ? D ? 306 1
2380 ATOM 2216 CB . VAL D 37 ? 70.27100 45.40900 24.00800 1.000 63.85000 C ? D ? 306 1
2381 ATOM 2217 CG1 . VAL D 37 ? 70.16600 46.91500 23.76400 1.000 63.85000 C ? D ? 306 1
2382 ATOM 2218 CG2 . VAL D 37 ? 68.91200 44.75300 23.88900 1.000 63.85000 C ? D ? 306 1
2383 ATOM 2219 N . ILE D 38 ? 72.98100 46.39800 22.57700 1.000 89.27000 N ? D ? 307 1
2384 ATOM 2220 CA . ILE D 38 ? 73.64700 47.42000 21.78900 1.000 89.27000 C ? D ? 307 1
2385 ATOM 2221 C . ILE D 38 ? 74.17600 46.70700 20.54900 1.000 89.27000 C ? D ? 307 1
2386 ATOM 2222 O . ILE D 38 ? 73.96400 47.16400 19.42600 1.000 89.27000 O ? D ? 307 1
2387 ATOM 2223 CB . ILE D 38 ? 74.81400 48.07100 22.57400 1.000 116.39000 C ? D ? 307 1
2388 ATOM 2224 CG1 . ILE D 38 ? 74.29100 49.24100 23.41400 1.000 116.39000 C ? D ? 307 1
2389 ATOM 2225 CG2 . ILE D 38 ? 75.87700 48.58600 21.61200 1.000 116.39000 C ? D ? 307 1
2390 ATOM 2226 CD1 . ILE D 38 ? 73.05000 48.92700 24.22600 1.000 116.39000 C ? D ? 307 1
2391 ATOM 2227 N . VAL D 39 ? 74.83900 45.57000 20.76500 1.000 81.74000 N ? D ? 308 1
2392 ATOM 2228 CA . VAL D 39 ? 75.39600 44.76700 19.67400 1.000 81.74000 C ? D ? 308 1
2393 ATOM 2229 C . VAL D 39 ? 74.33400 44.52700 18.61600 1.000 81.74000 C ? D ? 308 1
2394 ATOM 2230 O . VAL D 39 ? 74.57600 44.69800 17.42400 1.000 81.74000 O ? D ? 308 1
2395 ATOM 2231 CB . VAL D 39 ? 75.88100 43.39600 20.17500 1.000 155.25000 C ? D ? 308 1
2396 ATOM 2232 CG1 . VAL D 39 ? 76.30500 42.53100 18.99500 1.000 155.25000 C ? D ? 308 1
2397 ATOM 2233 CG2 . VAL D 39 ? 77.03100 43.57800 21.14400 1.000 155.25000 C ? D ? 308 1
2398 ATOM 2234 N . LEU D 40 ? 73.15900 44.11100 19.06500 1.000 46.21000 N ? D ? 309 1
2399 ATOM 2235 CA . LEU D 40 ? 72.06000 43.87400 18.16000 1.000 46.21000 C ? D ? 309 1
2400 ATOM 2236 C . LEU D 40 ? 71.90900 45.11600 17.30700 1.000 46.21000 C ? D ? 309 1
2401 ATOM 2237 O . LEU D 40 ? 72.37500 45.15100 16.17100 1.000 46.21000 O ? D ? 309 1
2402 ATOM 2238 CB . LEU D 40 ? 70.77300 43.62600 18.94200 1.000 19.85000 C ? D ? 309 1
2403 ATOM 2239 CG . LEU D 40 ? 70.72100 42.35200 19.79200 1.000 19.85000 C ? D ? 309 1
2404 ATOM 2240 CD1 . LEU D 40 ? 69.26400 42.02000 20.10400 1.000 19.85000 C ? D ? 309 1
2405 ATOM 2241 CD2 . LEU D 40 ? 71.39400 41.19100 19.06700 1.000 19.85000 C ? D ? 309 1
2406 ATOM 2242 N . LEU D 41 ? 71.27300 46.14100 17.86800 1.000 70.89000 N ? D ? 310 1
2407 ATOM 2243 CA . LEU D 41 ? 71.05200 47.39300 17.15400 1.000 70.89000 C ? D ? 310 1
2408 ATOM 2244 C . LEU D 41 ? 72.29900 47.83700 16.40800 1.000 70.89000 C ? D ? 310 1
2409 ATOM 2245 O . LEU D 41 ? 72.20100 48.45300 15.35000 1.000 70.89000 O ? D ? 310 1
2410 ATOM 2246 CB . LEU D 41 ? 70.61300 48.49000 18.12700 1.000 68.04000 C ? D ? 310 1
2411 ATOM 2247 CG . LEU D 41 ? 69.39000 48.18200 19.00200 1.000 68.04000 C ? D ? 310 1
2412 ATOM 2248 CD1 . LEU D 41 ? 68.60400 49.45800 19.23900 1.000 68.04000 C ? D ? 310 1
2413 ATOM 2249 CD2 . LEU D 41 ? 68.50300 47.13200 18.34000 1.000 68.04000 C ? D ? 310 1
2414 ATOM 2250 N . ALA D 42 ? 73.46700 47.51500 16.95500 1.000 108.81000 N ? D ? 311 1
2415 ATOM 2251 CA . ALA D 42 ? 74.73500 47.88200 16.33400 1.000 108.81000 C ? D ? 311 1
2416 ATOM 2252 C . ALA D 42 ? 74.97400 47.07800 15.06400 1.000 108.81000 C ? D ? 311 1
2417 ATOM 2253 O . ALA D 42 ? 75.26800 47.64000 14.01100 1.000 108.81000 O ? D ? 311 1
2418 ATOM 2254 CB . ALA D 42 ? 75.88100 47.65800 17.31100 1.000 199.32000 C ? D ? 311 1
2419 ATOM 2255 N . GLY D 43 ? 74.85400 45.75800 15.17100 1.000 101.55000 N ? D ? 312 1
2420 ATOM 2256 CA . GLY D 43 ? 75.05600 44.90100 14.01800 1.000 101.55000 C ? D ? 312 1
2421 ATOM 2257 C . GLY D 43 ? 73.95000 45.08900 13.00100 1.000 101.55000 C ? D ? 312 1
2422 ATOM 2258 O . GLY D 43 ? 74.18500 45.03600 11.79600 1.000 101.55000 O ? D ? 312 1
2423 ATOM 2259 N . SER D 44 ? 72.73900 45.31100 13.49600 1.000 90.68000 N ? D ? 313 1
2424 ATOM 2260 CA . SER D 44 ? 71.58200 45.51500 12.63800 1.000 90.68000 C ? D ? 313 1
2425 ATOM 2261 C . SER D 44 ? 71.84500 46.61500 11.62400 1.000 90.68000 C ? D ? 313 1
2426 ATOM 2262 O . SER D 44 ? 71.89900 46.37200 10.42200 1.000 90.68000 O ? D ? 313 1
2427 ATOM 2263 CB . SER D 44 ? 70.36400 45.89900 13.47400 1.000 69.56000 C ? D ? 313 1
2428 ATOM 2264 OG . SER D 44 ? 69.92900 44.80900 14.26200 1.000 69.56000 O ? D ? 313 1
2429 ATOM 2265 N . TYR D 45 ? 72.01200 47.83100 12.12400 1.000 97.82000 N ? D ? 314 1
2430 ATOM 2266 CA . TYR D 45 ? 72.25000 48.97800 11.26400 1.000 97.82000 C ? D ? 314 1
2431 ATOM 2267 C . TYR D 45 ? 73.68700 49.07600 10.77100 1.000 97.82000 C ? D ? 314 1
2432 ATOM 2268 O . TYR D 45 ? 74.21600 50.17300 10.59800 1.000 97.82000 O ? D ? 314 1
2433 ATOM 2269 CB . TYR D 45 ? 71.86700 50.26400 11.99800 1.000 201.44000 C ? D ? 314 1
2434 ATOM 2270 CG . TYR D 45 ? 70.41500 50.32200 12.42200 1.000 201.44000 C ? D ? 314 1
2435 ATOM 2271 CD1 . TYR D 45 ? 69.81100 49.24800 13.08000 1.000 201.44000 C ? D ? 314 1
2436 ATOM 2272 CD2 . TYR D 45 ? 69.64600 51.45800 12.17600 1.000 201.44000 C ? D ? 314 1
2437 ATOM 2273 CE1 . TYR D 45 ? 68.48200 49.30500 13.48300 1.000 201.44000 C ? D ? 314 1
2438 ATOM 2274 CE2 . TYR D 45 ? 68.31500 51.52700 12.57500 1.000 201.44000 C ? D ? 314 1
2439 ATOM 2275 CZ . TYR D 45 ? 67.74000 50.44800 13.22800 1.000 201.44000 C ? D ? 314 1
2440 ATOM 2276 OH . TYR D 45 ? 66.42600 50.52000 13.63100 1.000 201.44000 O ? D ? 314 1
2441 ATOM 2277 N . LEU D 46 ? 74.31600 47.92600 10.55400 1.000 77.93000 N ? D ? 315 1
2442 ATOM 2278 CA . LEU D 46 ? 75.68800 47.88500 10.05600 1.000 77.93000 C ? D ? 315 1
2443 ATOM 2279 C . LEU D 46 ? 75.81100 46.77800 9.02200 1.000 77.93000 C ? D ? 315 1
2444 ATOM 2280 O . LEU D 46 ? 76.54000 46.90800 8.04200 1.000 77.93000 O ? D ? 315 1
2445 ATOM 2281 CB . LEU D 46 ? 76.68500 47.63700 11.19000 1.000 127.18000 C ? D ? 315 1
2446 ATOM 2282 CG . LEU D 46 ? 78.11000 48.12200 10.89500 1.000 127.18000 C ? D ? 315 1
2447 ATOM 2283 CD1 . LEU D 46 ? 78.70800 48.73200 12.15000 1.000 127.18000 C ? D ? 315 1
2448 ATOM 2284 CD2 . LEU D 46 ? 78.97000 46.96800 10.40100 1.000 127.18000 C ? D ? 315 1
2449 ATOM 2285 N . ALA D 47 ? 75.10000 45.68100 9.25100 1.000 110.03000 N ? D ? 316 1
2450 ATOM 2286 CA . ALA D 47 ? 75.12100 44.56700 8.31400 1.000 110.03000 C ? D ? 316 1
2451 ATOM 2287 C . ALA D 47 ? 74.35800 45.01700 7.07400 1.000 110.03000 C ? D ? 316 1
2452 ATOM 2288 O . ALA D 47 ? 74.71900 44.67900 5.94600 1.000 110.03000 O ? D ? 316 1
2453 ATOM 2289 CB . ALA D 47 ? 74.45400 43.34600 8.93500 1.000 141.67000 C ? D ? 316 1
2454 ATOM 2290 N . VAL D 48 ? 73.30200 45.79200 7.29700 1.000 85.53000 N ? D ? 317 1
2455 ATOM 2291 CA . VAL D 48 ? 72.48900 46.30400 6.20700 1.000 85.53000 C ? D ? 317 1
2456 ATOM 2292 C . VAL D 48 ? 73.39200 47.09500 5.28000 1.000 85.53000 C ? D ? 317 1
2457 ATOM 2293 O . VAL D 48 ? 73.56700 46.72500 4.12500 1.000 85.53000 O ? D ? 317 1
2458 ATOM 2294 CB . VAL D 48 ? 71.35600 47.23400 6.71600 1.000 65.33000 C ? D ? 317 1
2459 ATOM 2295 CG1 . VAL D 48 ? 70.82200 48.08000 5.57500 1.000 65.33000 C ? D ? 317 1
2460 ATOM 2296 CG2 . VAL D 48 ? 70.23000 46.40700 7.32800 1.000 65.33000 C ? D ? 317 1
2461 ATOM 2297 N . LEU D 49 ? 73.97800 48.17100 5.79600 1.000 67.01000 N ? D ? 318 1
2462 ATOM 2298 CA . LEU D 49 ? 74.85900 49.00900 4.99200 1.000 67.01000 C ? D ? 318 1
2463 ATOM 2299 C . LEU D 49 ? 76.06400 48.23800 4.45400 1.000 67.01000 C ? D ? 318 1
2464 ATOM 2300 O . LEU D 49 ? 76.98700 48.82100 3.88400 1.000 67.01000 O ? D ? 318 1
2465 ATOM 2301 CB . LEU D 49 ? 75.32600 50.21900 5.80400 1.000 191.45000 C ? D ? 318 1
2466 ATOM 2302 CG . LEU D 49 ? 75.96400 49.95700 7.16800 1.000 191.45000 C ? D ? 318 1
2467 ATOM 2303 CD1 . LEU D 49 ? 77.47400 49.86100 7.01200 1.000 191.45000 C ? D ? 318 1
2468 ATOM 2304 CD2 . LEU D 49 ? 75.59500 51.08000 8.12800 1.000 191.45000 C ? D ? 318 1
2469 ATOM 2305 N . ALA D 50 ? 76.05000 46.92300 4.63800 1.000 83.93000 N ? D ? 319 1
2470 ATOM 2306 CA . ALA D 50 ? 77.12600 46.07100 4.15400 1.000 83.93000 C ? D ? 319 1
2471 ATOM 2307 C . ALA D 50 ? 76.56300 45.16500 3.06900 1.000 83.93000 C ? D ? 319 1
2472 ATOM 2308 O . ALA D 50 ? 77.29700 44.67900 2.21400 1.000 83.93000 O ? D ? 319 1
2473 ATOM 2309 CB . ALA D 50 ? 77.68600 45.23600 5.29300 1.000 100.04000 C ? D ? 319 1
2474 ATOM 2310 N . GLU D 51 ? 75.25000 44.95600 3.11000 1.000 90.35000 N ? D ? 320 1
2475 ATOM 2311 CA . GLU D 51 ? 74.56200 44.10500 2.14600 1.000 90.35000 C ? D ? 320 1
2476 ATOM 2312 C . GLU D 51 ? 73.61400 44.88100 1.23500 1.000 90.35000 C ? D ? 320 1
2477 ATOM 2313 O . GLU D 51 ? 73.40100 44.49800 0.08700 1.000 90.35000 O ? D ? 320 1
2478 ATOM 2314 CB . GLU D 51 ? 73.76600 43.03000 2.88100 1.000 63.27000 C ? D ? 320 1
2479 ATOM 2315 CG . GLU D 51 ? 74.58100 42.20100 3.85000 1.000 63.27000 C ? D ? 320 1
2480 ATOM 2316 CD . GLU D 51 ? 74.60600 40.72900 3.48000 1.000 63.27000 C ? D ? 320 1
2481 ATOM 2317 OE1 . GLU D 51 ? 73.54800 40.05800 3.57400 1.000 63.27000 O ? D ? 320 1
2482 ATOM 2318 OE2 . GLU D 51 ? 75.69100 40.24600 3.09500 1.000 63.27000 O ? D ? 320 1
2483 ATOM 2319 N . ARG D 52 ? 73.04600 45.96500 1.76100 1.000 117.62000 N ? D ? 321 1
2484 ATOM 2320 CA . ARG D 52 ? 72.09600 46.81600 1.03600 1.000 117.62000 C ? D ? 321 1
2485 ATOM 2321 C . ARG D 52 ? 72.27700 46.86900 -0.48000 1.000 117.62000 C ? D ? 321 1
2486 ATOM 2322 O . ARG D 52 ? 71.29800 46.86200 -1.22700 1.000 117.62000 O ? D ? 321 1
2487 ATOM 2323 CB . ARG D 52 ? 72.13700 48.24200 1.59800 1.000 192.14000 C ? D ? 321 1
2488 ATOM 2324 CG . ARG D 52 ? 71.18400 49.21400 0.91100 1.000 192.14000 C ? D ? 321 1
2489 ATOM 2325 CD . ARG D 52 ? 70.16900 49.79200 1.88900 1.000 192.14000 C ? D ? 321 1
2490 ATOM 2326 NE . ARG D 52 ? 68.79900 49.63700 1.40700 1.000 192.14000 N ? D ? 321 1
2491 ATOM 2327 CZ . ARG D 52 ? 67.71600 49.99000 2.09300 1.000 192.14000 C ? D ? 321 1
2492 ATOM 2328 NH1 . ARG D 52 ? 67.83700 50.52600 3.30200 1.000 192.14000 N ? D ? 321 1
2493 ATOM 2329 NH2 . ARG D 52 ? 66.51000 49.80600 1.57000 1.000 192.14000 N ? D ? 321 1
2494 ATOM 2330 N . GLY D 53 ? 73.52200 46.93100 -0.93500 1.000 185.63000 N ? D ? 322 1
2495 ATOM 2331 CA . GLY D 53 ? 73.77100 46.98600 -2.36400 1.000 185.63000 C ? D ? 322 1
2496 ATOM 2332 C . GLY D 53 ? 74.57400 45.80200 -2.86400 1.000 185.63000 C ? D ? 322 1
2497 ATOM 2333 O . GLY D 53 ? 75.78700 45.90900 -3.05100 1.000 185.63000 O ? D ? 322 1
2498 ATOM 2334 N . ALA D 54 ? 73.90200 44.67400 -3.08700 1.000 117.78000 N ? D ? 323 1
2499 ATOM 2335 CA . ALA D 54 ? 74.57400 43.46900 -3.56200 1.000 117.78000 C ? D ? 323 1
2500 ATOM 2336 C . ALA D 54 ? 73.61600 42.28700 -3.71600 1.000 117.78000 C ? D ? 323 1
2501 ATOM 2337 O . ALA D 54 ? 72.46500 42.34300 -3.27700 1.000 117.78000 O ? D ? 323 1
2502 ATOM 2338 CB . ALA D 54 ? 75.70400 43.09500 -2.59900 1.000 80.27000 C ? D ? 323 1
2503 ATOM 2339 N . PRO D 55 ? 74.08400 41.20400 -4.36300 1.000 56.29000 N ? D ? 324 1
2504 ATOM 2340 CA . PRO D 55 ? 73.33000 39.96000 -4.61200 1.000 56.29000 C ? D ? 324 1
2505 ATOM 2341 C . PRO D 55 ? 72.78700 39.27300 -3.34900 1.000 56.29000 C ? D ? 324 1
2506 ATOM 2342 O . PRO D 55 ? 72.27900 38.15300 -3.40600 1.000 56.29000 O ? D ? 324 1
2507 ATOM 2343 CB . PRO D 55 ? 74.34200 39.06600 -5.32600 1.000 47.32000 C ? D ? 324 1
2508 ATOM 2344 CG . PRO D 55 ? 75.34900 40.01800 -5.91300 1.000 47.32000 C ? D ? 324 1
2509 ATOM 2345 CD . PRO D 55 ? 75.43400 41.15500 -4.95700 1.000 47.32000 C ? D ? 324 1
2510 ATOM 2346 N . GLY D 56 ? 72.88700 39.95700 -2.21500 1.000 58.29000 N ? D ? 325 1
2511 ATOM 2347 CA . GLY D 56 ? 72.44400 39.38300 -0.96200 1.000 58.29000 C ? D ? 325 1
2512 ATOM 2348 C . GLY D 56 ? 70.98300 39.51100 -0.60900 1.000 58.29000 C ? D ? 325 1
2513 ATOM 2349 O . GLY D 56 ? 70.26100 40.34500 -1.15200 1.000 58.29000 O ? D ? 325 1
2514 ATOM 2350 N . ALA D 57 ? 70.57100 38.67500 0.34000 1.000 111.75000 N ? D ? 326 1
2515 ATOM 2351 CA . ALA D 57 ? 69.20300 38.62200 0.83500 1.000 111.75000 C ? D ? 326 1
2516 ATOM 2352 C . ALA D 57 ? 68.71400 39.94900 1.40100 1.000 111.75000 C ? D ? 326 1
2517 ATOM 2353 O . ALA D 57 ? 69.38400 40.97800 1.29100 1.000 111.75000 O ? D ? 326 1
2518 ATOM 2354 CB . ALA D 57 ? 69.07900 37.52800 1.89200 1.000 112.43000 C ? D ? 326 1
2519 ATOM 2355 N . GLN D 58 ? 67.53800 39.90200 2.01900 1.000 142.96000 N ? D ? 327 1
2520 ATOM 2356 CA . GLN D 58 ? 66.89300 41.07500 2.59600 1.000 142.96000 C ? D ? 327 1
2521 ATOM 2357 C . GLN D 58 ? 67.69300 41.83600 3.64500 1.000 142.96000 C ? D ? 327 1
2522 ATOM 2358 O . GLN D 58 ? 67.18300 42.79200 4.23100 1.000 142.96000 O ? D ? 327 1
2523 ATOM 2359 CB . GLN D 58 ? 65.53700 40.68100 3.18700 1.000 157.80000 C ? D ? 327 1
2524 ATOM 2360 CG . GLN D 58 ? 64.50800 41.79600 3.17800 1.000 157.80000 C ? D ? 327 1
2525 ATOM 2361 CD . GLN D 58 ? 63.16400 41.34600 3.71300 1.000 157.80000 C ? D ? 327 1
2526 ATOM 2362 OE1 . GLN D 58 ? 62.39500 40.68800 3.01200 1.000 157.80000 O ? D ? 327 1
2527 ATOM 2363 NE2 . GLN D 58 ? 62.87300 41.69700 4.96300 1.000 157.80000 N ? D ? 327 1
2528 ATOM 2364 N . LEU D 59 ? 68.93200 41.42200 3.89900 1.000 74.97000 N ? D ? 328 1
2529 ATOM 2365 CA . LEU D 59 ? 69.76000 42.12900 4.87300 1.000 74.97000 C ? D ? 328 1
2530 ATOM 2366 C . LEU D 59 ? 70.10300 43.46100 4.21800 1.000 74.97000 C ? D ? 328 1
2531 ATOM 2367 O . LEU D 59 ? 71.22500 43.95900 4.29900 1.000 74.97000 O ? D ? 328 1
2532 ATOM 2368 CB . LEU D 59 ? 71.03200 41.33100 5.18500 1.000 81.40000 C ? D ? 328 1
2533 ATOM 2369 CG . LEU D 59 ? 70.88700 40.22400 6.23900 1.000 81.40000 C ? D ? 328 1
2534 ATOM 2370 CD1 . LEU D 59 ? 72.25100 39.63900 6.55700 1.000 81.40000 C ? D ? 328 1
2535 ATOM 2371 CD2 . LEU D 59 ? 70.23300 40.77800 7.49900 1.000 81.40000 C ? D ? 328 1
2536 ATOM 2372 N . ILE D 60 ? 69.09600 44.01500 3.55700 1.000 64.77000 N ? D ? 329 1
2537 ATOM 2373 CA . ILE D 60 ? 69.19900 45.27000 2.84200 1.000 64.77000 C ? D ? 329 1
2538 ATOM 2374 C . ILE D 60 ? 68.22400 46.27400 3.45200 1.000 64.77000 C ? D ? 329 1
2539 ATOM 2375 O . ILE D 60 ? 67.96700 47.33600 2.88600 1.000 64.77000 O ? D ? 329 1
2540 ATOM 2376 CB . ILE D 60 ? 68.85800 45.06500 1.34200 1.000 109.21000 C ? D ? 329 1
2541 ATOM 2377 CG1 . ILE D 60 ? 67.36200 44.78600 1.17400 1.000 109.21000 C ? D ? 329 1
2542 ATOM 2378 CG2 . ILE D 60 ? 69.64700 43.88500 0.78200 1.000 109.21000 C ? D ? 329 1
2543 ATOM 2379 N . THR D 61 ? 67.67900 45.92600 4.61000 1.000 89.72000 N ? D ? 330 1
2544 ATOM 2380 CA . THR D 61 ? 66.73700 46.79500 5.30000 1.000 89.72000 C ? D ? 330 1
2545 ATOM 2381 C . THR D 61 ? 67.02400 46.75200 6.78900 1.000 89.72000 C ? D ? 330 1
2546 ATOM 2382 O . THR D 61 ? 67.13000 45.67600 7.38200 1.000 89.72000 O ? D ? 330 1
2547 ATOM 2383 CB . THR D 61 ? 65.29000 46.34500 5.05600 1.000 79.79000 C ? D ? 330 1
2548 ATOM 2384 OG1 . THR D 61 ? 65.13900 45.97700 3.68200 1.000 79.79000 O ? D ? 330 1
2549 ATOM 2385 CG2 . THR D 61 ? 64.31800 47.46700 5.37000 1.000 79.79000 C ? D ? 330 1
2550 ATOM 2386 N . TYR D 62 ? 67.15700 47.92700 7.39100 1.000 130.35000 N ? D ? 331 1
2551 ATOM 2387 CA . TYR D 62 ? 67.43600 48.01900 8.81500 1.000 130.35000 C ? D ? 331 1
2552 ATOM 2388 C . TYR D 62 ? 66.40500 47.26500 9.65000 1.000 130.35000 C ? D ? 331 1
2553 ATOM 2389 O . TYR D 62 ? 66.76900 46.47400 10.51900 1.000 130.35000 O ? D ? 331 1
2554 ATOM 2390 CB . TYR D 62 ? 67.49000 49.48500 9.24000 1.000 197.04000 C ? D ? 331 1
2555 ATOM 2391 CG . TYR D 62 ? 68.68600 50.22000 8.68400 1.000 197.04000 C ? D ? 331 1
2556 ATOM 2392 CD1 . TYR D 62 ? 69.98100 49.83900 9.03000 1.000 197.04000 C ? D ? 331 1
2557 ATOM 2393 CD2 . TYR D 62 ? 68.52600 51.29200 7.80600 1.000 197.04000 C ? D ? 331 1
2558 ATOM 2394 CE1 . TYR D 62 ? 71.09100 50.50700 8.51800 1.000 197.04000 C ? D ? 331 1
2559 ATOM 2395 CE2 . TYR D 62 ? 69.63000 51.96900 7.28600 1.000 197.04000 C ? D ? 331 1
2560 ATOM 2396 CZ . TYR D 62 ? 70.90900 51.57000 7.64700 1.000 197.04000 C ? D ? 331 1
2561 ATOM 2397 OH . TYR D 62 ? 72.00600 52.23100 7.14100 1.000 197.04000 O ? D ? 331 1
2562 ATOM 2398 N . PRO D 63 ? 65.10300 47.49200 9.39400 1.000 88.10000 N ? D ? 332 1
2563 ATOM 2399 CA . PRO D 63 ? 64.04800 46.80500 10.15500 1.000 88.10000 C ? D ? 332 1
2564 ATOM 2400 C . PRO D 63 ? 64.05100 45.29000 9.94700 1.000 88.10000 C ? D ? 332 1
2565 ATOM 2401 O . PRO D 63 ? 63.27400 44.56300 10.57500 1.000 88.10000 O ? D ? 332 1
2566 ATOM 2402 CB . PRO D 63 ? 62.74800 47.44100 9.65100 1.000 133.46000 C ? D ? 332 1
2567 ATOM 2403 CG . PRO D 63 ? 63.16300 48.66500 8.89200 1.000 133.46000 C ? D ? 332 1
2568 ATOM 2404 CD . PRO D 63 ? 64.54300 48.40600 8.38400 1.000 133.46000 C ? D ? 332 1
2569 ATOM 2405 N . ARG D 64 ? 64.92900 44.82900 9.05900 1.000 45.34000 N ? D ? 333 1
2570 ATOM 2406 CA . ARG D 64 ? 65.04900 43.41400 8.74200 1.000 45.34000 C ? D ? 333 1
2571 ATOM 2407 C . ARG D 64 ? 66.29800 42.84600 9.39600 1.000 45.34000 C ? D ? 333 1
2572 ATOM 2408 O . ARG D 64 ? 66.29600 41.72400 9.89100 1.000 45.34000 O ? D ? 333 1
2573 ATOM 2409 CB . ARG D 64 ? 65.11700 43.21800 7.22200 1.000 84.58000 C ? D ? 333 1
2574 ATOM 2410 N . ALA D 65 ? 67.36800 43.62700 9.39300 1.000 78.30000 N ? D ? 334 1
2575 ATOM 2411 CA . ALA D 65 ? 68.60800 43.18400 10.00200 1.000 78.30000 C ? D ? 334 1
2576 ATOM 2412 C . ALA D 65 ? 68.36000 42.87300 11.48200 1.000 78.30000 C ? D ? 334 1
2577 ATOM 2413 O . ALA D 65 ? 68.93000 41.92900 12.03300 1.000 78.30000 O ? D ? 334 1
2578 ATOM 2414 CB . ALA D 65 ? 69.67200 44.26500 9.84900 1.000 26.26000 C ? D ? 334 1
2579 ATOM 2415 N . LEU D 66 ? 67.49900 43.66800 12.11500 1.000 80.46000 N ? D ? 335 1
2580 ATOM 2416 CA . LEU D 66 ? 67.15800 43.48700 13.52500 1.000 80.46000 C ? D ? 335 1
2581 ATOM 2417 C . LEU D 66 ? 66.79800 42.04100 13.80800 1.000 80.46000 C ? D ? 335 1
2582 ATOM 2418 O . LEU D 66 ? 67.53300 41.31900 14.48300 1.000 80.46000 O ? D ? 335 1
2583 ATOM 2419 CB . LEU D 66 ? 65.95400 44.34700 13.90100 1.000 70.79000 C ? D ? 335 1
2584 ATOM 2420 CG . LEU D 66 ? 66.11800 45.84100 14.16800 1.000 70.79000 C ? D ? 335 1
2585 ATOM 2421 CD1 . LEU D 66 ? 64.99100 46.29100 15.08300 1.000 70.79000 C ? D ? 335 1
2586 ATOM 2422 CD2 . LEU D 66 ? 67.46500 46.13100 14.79500 1.000 70.79000 C ? D ? 335 1
2587 ATOM 2423 N . TRP D 67 ? 65.64200 41.63900 13.29000 1.000 73.25000 N ? D ? 336 1
2588 ATOM 2424 CA . TRP D 67 ? 65.13500 40.28500 13.46200 1.000 73.25000 C ? D ? 336 1
2589 ATOM 2425 C . TRP D 67 ? 66.22900 39.27300 13.12500 1.000 73.25000 C ? D ? 336 1
2590 ATOM 2426 O . TRP D 67 ? 66.17000 38.12400 13.55700 1.000 73.25000 O ? D ? 336 1
2591 ATOM 2427 CB . TRP D 67 ? 63.88900 40.08200 12.57500 1.000 86.84000 C ? D ? 336 1
2592 ATOM 2428 CG . TRP D 67 ? 63.47500 38.65300 12.35600 1.000 86.84000 C ? D ? 336 1
2593 ATOM 2429 CD1 . TRP D 67 ? 63.57000 37.94900 11.19300 1.000 86.84000 C ? D ? 336 1
2594 ATOM 2430 CD2 . TRP D 67 ? 62.91600 37.75000 13.32300 1.000 86.84000 C ? D ? 336 1
2595 ATOM 2431 NE1 . TRP D 67 ? 63.10900 36.66600 11.37000 1.000 86.84000 N ? D ? 336 1
2596 ATOM 2432 CE2 . TRP D 67 ? 62.70100 36.51600 12.66900 1.000 86.84000 C ? D ? 336 1
2597 ATOM 2433 CE3 . TRP D 67 ? 62.57600 37.86500 14.67700 1.000 86.84000 C ? D ? 336 1
2598 ATOM 2434 CZ2 . TRP D 67 ? 62.16200 35.39900 13.32200 1.000 86.84000 C ? D ? 336 1
2599 ATOM 2435 CZ3 . TRP D 67 ? 62.03800 36.75000 15.32800 1.000 86.84000 C ? D ? 336 1
2600 ATOM 2436 CH2 . TRP D 67 ? 61.83900 35.53500 14.64600 1.000 86.84000 C ? D ? 336 1
2601 ATOM 2437 N . TRP D 68 ? 67.23500 39.70600 12.36800 1.000 55.24000 N ? D ? 337 1
2602 ATOM 2438 CA . TRP D 68 ? 68.33200 38.82000 11.99900 1.000 55.24000 C ? D ? 337 1
2603 ATOM 2439 C . TRP D 68 ? 69.34100 38.78300 13.12200 1.000 55.24000 C ? D ? 337 1
2604 ATOM 2440 O . TRP D 68 ? 69.87200 37.72500 13.45900 1.000 55.24000 O ? D ? 337 1
2605 ATOM 2441 CB . TRP D 68 ? 69.03300 39.30200 10.73600 1.000 37.77000 C ? D ? 337 1
2606 ATOM 2442 CG . TRP D 68 ? 70.36000 38.65200 10.55200 1.000 37.77000 C ? D ? 337 1
2607 ATOM 2443 CD1 . TRP D 68 ? 70.59500 37.36900 10.15600 1.000 37.77000 C ? D ? 337 1
2608 ATOM 2444 CD2 . TRP D 68 ? 71.64000 39.25000 10.75900 1.000 37.77000 C ? D ? 337 1
2609 ATOM 2445 NE1 . TRP D 68 ? 71.94600 37.12900 10.10000 1.000 37.77000 N ? D ? 337 1
2610 ATOM 2446 CE2 . TRP D 68 ? 72.61300 38.26800 10.46500 1.000 37.77000 C ? D ? 337 1
2611 ATOM 2447 CE3 . TRP D 68 ? 72.06200 40.52100 11.16400 1.000 37.77000 C ? D ? 337 1
2612 ATOM 2448 CZ2 . TRP D 68 ? 73.98700 38.51600 10.56300 1.000 37.77000 C ? D ? 337 1
2613 ATOM 2449 CZ3 . TRP D 68 ? 73.42700 40.77100 11.25900 1.000 37.77000 C ? D ? 337 1
2614 ATOM 2450 CH2 . TRP D 68 ? 74.37400 39.77000 10.95800 1.000 37.77000 C ? D ? 337 1
2615 ATOM 2451 N . SER D 69 ? 69.62000 39.95500 13.68100 1.000 76.15000 N ? D ? 338 1
2616 ATOM 2452 CA . SER D 69 ? 70.55800 40.07000 14.78400 1.000 76.15000 C ? D ? 338 1
2617 ATOM 2453 C . SER D 69 ? 70.05400 39.16900 15.90000 1.000 76.15000 C ? D ? 338 1
2618 ATOM 2454 O . SER D 69 ? 70.80800 38.38800 16.47800 1.000 76.15000 O ? D ? 338 1
2619 ATOM 2455 CB . SER D 69 ? 70.61900 41.51600 15.27700 1.000 62.90000 C ? D ? 338 1
2620 ATOM 2456 OG . SER D 69 ? 71.42100 42.31300 14.42400 1.000 62.90000 O ? D ? 338 1
2621 ATOM 2457 N . VAL D 70 ? 68.76200 39.27600 16.18200 1.000 26.75000 N ? D ? 339 1
2622 ATOM 2458 CA . VAL D 70 ? 68.13600 38.47900 17.22600 1.000 26.75000 C ? D ? 339 1
2623 ATOM 2459 C . VAL D 70 ? 68.26600 36.97400 16.99200 1.000 26.75000 C ? D ? 339 1
2624 ATOM 2460 O . VAL D 70 ? 68.76600 36.25600 17.85600 1.000 26.75000 O ? D ? 339 1
2625 ATOM 2461 CB . VAL D 70 ? 66.63900 38.83000 17.36500 1.000 22.81000 C ? D ? 339 1
2626 ATOM 2462 CG1 . VAL D 70 ? 65.98800 37.93900 18.41500 1.000 22.81000 C ? D ? 339 1
2627 ATOM 2463 CG2 . VAL D 70 ? 66.48400 40.30700 17.72200 1.000 22.81000 C ? D ? 339 1
2628 ATOM 2464 N . GLU D 71 ? 67.81000 36.49600 15.83400 1.000 95.30000 N ? D ? 340 1
2629 ATOM 2465 CA . GLU D 71 ? 67.88900 35.06900 15.51400 1.000 95.30000 C ? D ? 340 1
2630 ATOM 2466 C . GLU D 71 ? 69.34100 34.62400 15.60600 1.000 95.30000 C ? D ? 340 1
2631 ATOM 2467 O . GLU D 71 ? 69.65100 33.60300 16.21700 1.000 95.30000 O ? D ? 340 1
2632 ATOM 2468 CB . GLU D 71 ? 67.34700 34.78800 14.10100 1.000 52.22000 C ? D ? 340 1
2633 ATOM 2469 N . THR D 72 ? 70.22800 35.41000 15.00800 1.000 64.31000 N ? D ? 341 1
2634 ATOM 2470 CA . THR D 72 ? 71.65400 35.10900 15.02200 1.000 64.31000 C ? D ? 341 1
2635 ATOM 2471 C . THR D 72 ? 72.19200 35.05900 16.45000 1.000 64.31000 C ? D ? 341 1
2636 ATOM 2472 O . THR D 72 ? 72.83700 34.08300 16.85100 1.000 64.31000 O ? D ? 341 1
2637 ATOM 2473 CB . THR D 72 ? 72.45900 36.17400 14.24200 1.000 104.91000 C ? D ? 341 1
2638 ATOM 2474 OG1 . THR D 72 ? 71.99900 36.23500 12.88500 1.000 104.91000 O ? D ? 341 1
2639 ATOM 2475 CG2 . THR D 72 ? 73.94600 35.83200 14.26300 1.000 104.91000 C ? D ? 341 1
2640 ATOM 2476 N . ALA D 73 ? 71.92000 36.12600 17.20000 1.000 62.99000 N ? D ? 342 1
2641 ATOM 2477 CA . ALA D 73 ? 72.36000 36.25900 18.58400 1.000 62.99000 C ? D ? 342 1
2642 ATOM 2478 C . ALA D 73 ? 71.84900 35.12000 19.45100 1.000 62.99000 C ? D ? 342 1
2643 ATOM 2479 O . ALA D 73 ? 72.55600 34.63900 20.33000 1.000 62.99000 O ? D ? 342 1
2644 ATOM 2480 CB . ALA D 73 ? 71.89300 37.58900 19.14700 1.000 59.08000 C ? D ? 342 1
2645 ATOM 2481 N . THR D 74 ? 70.61500 34.69800 19.21800 1.000 41.15000 N ? D ? 343 1
2646 ATOM 2482 CA . THR D 74 ? 70.05400 33.60000 19.98600 1.000 41.15000 C ? D ? 343 1
2647 ATOM 2483 C . THR D 74 ? 70.62700 32.33400 19.40100 1.000 41.15000 C ? D ? 343 1
2648 ATOM 2484 O . THR D 74 ? 70.54100 31.26200 20.01000 1.000 41.15000 O ? D ? 343 1
2649 ATOM 2485 CB . THR D 74 ? 68.54700 33.51100 19.82400 1.000 66.37000 C ? D ? 343 1
2650 ATOM 2486 OG1 . THR D 74 ? 67.97300 34.81300 19.95700 1.000 66.37000 O ? D ? 343 1
2651 ATOM 2487 CG2 . THR D 74 ? 67.96000 32.58100 20.86400 1.000 66.37000 C ? D ? 343 1
2652 ATOM 2488 N . THR D 75 ? 71.22500 32.48700 18.21800 1.000 67.16000 N ? D ? 344 1
2653 ATOM 2489 CA . THR D 75 ? 71.80200 31.39300 17.43700 1.000 67.16000 C ? D ? 344 1
2654 ATOM 2490 C . THR D 75 ? 70.74800 30.31500 17.25600 1.000 67.16000 C ? D ? 344 1
2655 ATOM 2491 O . THR D 75 ? 70.76400 29.26600 17.89200 1.000 67.16000 O ? D ? 344 1
2656 ATOM 2492 CB . THR D 75 ? 73.08200 30.78300 18.06900 1.000 71.11000 C ? D ? 344 1
2657 ATOM 2493 OG1 . THR D 75 ? 72.96300 29.35700 18.12500 1.000 71.11000 O ? D ? 344 1
2658 ATOM 2494 CG2 . THR D 75 ? 73.32600 31.33700 19.45300 1.000 71.11000 C ? D ? 344 1
2659 ATOM 2495 N . VAL D 76 ? 69.80400 30.62300 16.38200 1.000 163.10000 N ? D ? 345 1
2660 ATOM 2496 CA . VAL D 76 ? 68.71300 29.72900 16.06200 1.000 163.10000 C ? D ? 345 1
2661 ATOM 2497 C . VAL D 76 ? 68.80400 29.51200 14.55400 1.000 163.10000 C ? D ? 345 1
2662 ATOM 2498 O . VAL D 76 ? 68.37600 28.48400 14.02600 1.000 163.10000 O ? D ? 345 1
2663 ATOM 2499 CB . VAL D 76 ? 67.37200 30.37600 16.44100 1.000 82.84000 C ? D ? 345 1
2664 ATOM 2500 CG1 . VAL D 76 ? 66.27800 29.34800 16.42500 1.000 82.84000 C ? D ? 345 1
2665 ATOM 2501 CG2 . VAL D 76 ? 67.47500 31.00200 17.82100 1.000 82.84000 C ? D ? 345 1
2666 ATOM 2502 N . GLY D 77 ? 69.39000 30.50000 13.87900 1.000 139.35000 N ? D ? 346 1
2667 ATOM 2503 CA . GLY D 77 ? 69.57500 30.45000 12.43800 1.000 139.35000 C ? D ? 346 1
2668 ATOM 2504 C . GLY D 77 ? 68.39000 29.91100 11.67700 1.000 139.35000 C ? D ? 346 1
2669 ATOM 2505 O . GLY D 77 ? 68.39700 28.76400 11.23900 1.000 139.35000 O ? D ? 346 1
2670 ATOM 2506 N . TYR D 78 ? 67.37000 30.74300 11.51100 1.000 47.60000 N ? D ? 347 1
2671 ATOM 2507 CA . TYR D 78 ? 66.17500 30.31600 10.80000 1.000 47.60000 C ? D ? 347 1
2672 ATOM 2508 C . TYR D 78 ? 66.53300 29.99200 9.37500 1.000 47.60000 C ? D ? 347 1
2673 ATOM 2509 O . TYR D 78 ? 66.01100 29.04400 8.80800 1.000 47.60000 O ? D ? 347 1
2674 ATOM 2510 CB . TYR D 78 ? 65.10000 31.40900 10.83100 1.000 36.53000 C ? D ? 347 1
2675 ATOM 2511 CG . TYR D 78 ? 64.12700 31.23000 11.96800 1.000 36.53000 C ? D ? 347 1
2676 ATOM 2512 CD1 . TYR D 78 ? 63.57300 29.97400 12.24400 1.000 36.53000 C ? D ? 347 1
2677 ATOM 2513 CD2 . TYR D 78 ? 63.81000 32.29400 12.81100 1.000 36.53000 C ? D ? 347 1
2678 ATOM 2514 CE1 . TYR D 78 ? 62.72700 29.77600 13.34100 1.000 36.53000 C ? D ? 347 1
2679 ATOM 2515 CE2 . TYR D 78 ? 62.96300 32.11600 13.91600 1.000 36.53000 C ? D ? 347 1
2680 ATOM 2516 CZ . TYR D 78 ? 62.42300 30.85300 14.17900 1.000 36.53000 C ? D ? 347 1
2681 ATOM 2517 OH . TYR D 78 ? 61.57900 30.67800 15.26700 1.000 36.53000 O ? D ? 347 1
2682 ATOM 2518 N . GLY D 79 ? 67.44700 30.77800 8.81600 1.000 77.90000 N ? D ? 348 1
2683 ATOM 2519 CA . GLY D 79 ? 67.85700 30.58100 7.43800 1.000 77.90000 C ? D ? 348 1
2684 ATOM 2520 C . GLY D 79 ? 67.10900 31.56100 6.55200 1.000 77.90000 C ? D ? 348 1
2685 ATOM 2521 O . GLY D 79 ? 67.50400 31.84200 5.41800 1.000 77.90000 O ? D ? 348 1
2686 ATOM 2522 N . ASP D 80 ? 66.01100 32.07900 7.09100 1.000 68.75000 N ? D ? 349 1
2687 ATOM 2523 CA . ASP D 80 ? 65.17400 33.04900 6.40200 1.000 68.75000 C ? D ? 349 1
2688 ATOM 2524 C . ASP D 80 ? 66.00500 34.26300 5.98900 1.000 68.75000 C ? D ? 349 1
2689 ATOM 2525 O . ASP D 80 ? 65.64600 34.97800 5.05600 1.000 68.75000 O ? D ? 349 1
2690 ATOM 2526 CB . ASP D 80 ? 64.04400 33.49700 7.32800 1.000 106.89000 C ? D ? 349 1
2691 ATOM 2527 CG . ASP D 80 ? 64.47900 34.58500 8.29800 1.000 106.89000 C ? D ? 349 1
2692 ATOM 2528 OD1 . ASP D 80 ? 65.24400 34.29200 9.25300 1.000 106.89000 O ? D ? 349 1
2693 ATOM 2529 OD2 . ASP D 80 ? 64.04800 35.74000 8.09500 1.000 106.89000 O ? D ? 349 1
2694 ATOM 2530 N . LEU D 81 ? 67.11100 34.49100 6.69700 1.000 73.32000 N ? D ? 350 1
2695 ATOM 2531 CA . LEU D 81 ? 68.00100 35.61800 6.41800 1.000 73.32000 C ? D ? 350 1
2696 ATOM 2532 C . LEU D 81 ? 69.43300 35.34200 6.87500 1.000 73.32000 C ? D ? 350 1
2697 ATOM 2533 O . LEU D 81 ? 69.65400 34.65800 7.87900 1.000 73.32000 O ? D ? 350 1
2698 ATOM 2534 CB . LEU D 81 ? 67.49900 36.88100 7.12300 1.000 58.88000 C ? D ? 350 1
2699 ATOM 2535 CG . LEU D 81 ? 66.12200 37.44100 6.76500 1.000 58.88000 C ? D ? 350 1
2700 ATOM 2536 CD1 . LEU D 81 ? 65.85500 38.68100 7.58300 1.000 58.88000 C ? D ? 350 1
2701 ATOM 2537 CD2 . LEU D 81 ? 66.06700 37.77600 5.29800 1.000 58.88000 C ? D ? 350 1
2702 ATOM 2538 N . TYR D 82 ? 70.39200 35.88400 6.12300 1.000 53.09000 N ? D ? 351 1
2703 ATOM 2539 CA . TYR D 82 ? 71.82100 35.74800 6.41500 1.000 53.09000 C ? D ? 351 1
2704 ATOM 2540 C . TYR D 82 ? 72.70600 36.62100 5.51400 1.000 53.09000 C ? D ? 351 1
2705 ATOM 2541 O . TYR D 82 ? 72.33500 36.96900 4.39600 1.000 53.09000 O ? D ? 351 1
2706 ATOM 2542 CB . TYR D 82 ? 72.26500 34.28900 6.29900 1.000 106.71000 C ? D ? 351 1
2707 ATOM 2543 CG . TYR D 82 ? 71.95700 33.63700 4.97600 1.000 106.71000 C ? D ? 351 1
2708 ATOM 2544 CD1 . TYR D 82 ? 70.65300 33.26700 4.64900 1.000 106.71000 C ? D ? 351 1
2709 ATOM 2545 CD2 . TYR D 82 ? 72.97300 33.33600 4.07500 1.000 106.71000 C ? D ? 351 1
2710 ATOM 2546 CE1 . TYR D 82 ? 70.36800 32.60800 3.46300 1.000 106.71000 C ? D ? 351 1
2711 ATOM 2547 CE2 . TYR D 82 ? 72.70100 32.67900 2.88600 1.000 106.71000 C ? D ? 351 1
2712 ATOM 2548 CZ . TYR D 82 ? 71.39600 32.31400 2.58700 1.000 106.71000 C ? D ? 351 1
2713 ATOM 2549 OH . TYR D 82 ? 71.11900 31.63600 1.42300 1.000 106.71000 O ? D ? 351 1
2714 ATOM 2550 N . PRO D 83 ? 73.89500 36.99400 6.00200 1.000 53.84000 N ? D ? 352 1
2715 ATOM 2551 CA . PRO D 83 ? 74.77300 37.82600 5.18200 1.000 53.84000 C ? D ? 352 1
2716 ATOM 2552 C . PRO D 83 ? 75.51200 37.05200 4.09300 1.000 53.84000 C ? D ? 352 1
2717 ATOM 2553 O . PRO D 83 ? 75.76400 35.85200 4.21700 1.000 53.84000 O ? D ? 352 1
2718 ATOM 2554 CB . PRO D 83 ? 75.72900 38.43600 6.19800 1.000 75.74000 C ? D ? 352 1
2719 ATOM 2555 CG . PRO D 83 ? 75.82300 37.41300 7.26800 1.000 75.74000 C ? D ? 352 1
2720 ATOM 2556 CD . PRO D 83 ? 74.49300 36.69700 7.31700 1.000 75.74000 C ? D ? 352 1
2721 ATOM 2557 N . VAL D 84 ? 75.84900 37.76200 3.02200 1.000 63.13000 N ? D ? 353 1
2722 ATOM 2558 CA . VAL D 84 ? 76.57400 37.19300 1.89400 1.000 63.13000 C ? D ? 353 1
2723 ATOM 2559 C . VAL D 84 ? 77.77100 38.08200 1.62900 1.000 63.13000 C ? D ? 353 1
2724 ATOM 2560 O . VAL D 84 ? 78.68700 37.71000 0.90300 1.000 63.13000 O ? D ? 353 1
2725 ATOM 2561 CB . VAL D 84 ? 75.71700 37.15300 0.62400 1.000 68.22000 C ? D ? 353 1
2726 ATOM 2562 CG1 . VAL D 84 ? 76.18300 36.01300 -0.26800 1.000 68.22000 C ? D ? 353 1
2727 ATOM 2563 CG2 . VAL D 84 ? 74.25000 36.99500 0.98800 1.000 68.22000 C ? D ? 353 1
2728 ATOM 2564 N . THR D 85 ? 77.73500 39.27300 2.21300 1.000 109.83000 N ? D ? 354 1
2729 ATOM 2565 CA . THR D 85 ? 78.81900 40.23100 2.08500 1.000 109.83000 C ? D ? 354 1
2730 ATOM 2566 C . THR D 85 ? 79.91400 39.75200 3.02300 1.000 109.83000 C ? D ? 354 1
2731 ATOM 2567 O . THR D 85 ? 79.62600 39.38800 4.16300 1.000 109.83000 O ? D ? 354 1
2732 ATOM 2568 CB . THR D 85 ? 78.39100 41.62700 2.55200 1.000 75.84000 C ? D ? 354 1
2733 ATOM 2569 OG1 . THR D 85 ? 77.03200 41.86900 2.17200 1.000 75.84000 O ? D ? 354 1
2734 ATOM 2570 CG2 . THR D 85 ? 79.30300 42.68600 1.94700 1.000 75.84000 C ? D ? 354 1
2735 ATOM 2571 N . LEU D 86 ? 81.16100 39.74800 2.56200 1.000 129.02000 N ? D ? 355 1
2736 ATOM 2572 CA . LEU D 86 ? 82.25700 39.30500 3.41700 1.000 129.02000 C ? D ? 355 1
2737 ATOM 2573 C . LEU D 86 ? 82.13600 39.99300 4.77300 1.000 129.02000 C ? D ? 355 1
2738 ATOM 2574 O . LEU D 86 ? 82.18800 39.34800 5.82100 1.000 129.02000 O ? D ? 355 1
2739 ATOM 2575 CB . LEU D 86 ? 83.60700 39.64000 2.78300 1.000 179.58000 C ? D ? 355 1
2740 ATOM 2576 CG . LEU D 86 ? 84.80100 38.90200 3.39700 1.000 179.58000 C ? D ? 355 1
2741 ATOM 2577 CD1 . LEU D 86 ? 84.67900 37.40900 3.11900 1.000 179.58000 C ? D ? 355 1
2742 ATOM 2578 CD2 . LEU D 86 ? 86.10000 39.45300 2.82500 1.000 179.58000 C ? D ? 355 1
2743 ATOM 2579 N . TRP D 87 ? 81.96200 41.31000 4.73900 1.000 90.44000 N ? D ? 356 1
2744 ATOM 2580 CA . TRP D 87 ? 81.81500 42.10300 5.95000 1.000 90.44000 C ? D ? 356 1
2745 ATOM 2581 C . TRP D 87 ? 80.54600 41.68700 6.68100 1.000 90.44000 C ? D ? 356 1
2746 ATOM 2582 O . TRP D 87 ? 80.57700 41.35900 7.86500 1.000 90.44000 O ? D ? 356 1
2747 ATOM 2583 CB . TRP D 87 ? 81.75000 43.59000 5.59400 1.000 198.51000 C ? D ? 356 1
2748 ATOM 2584 CG . TRP D 87 ? 83.06900 44.29700 5.69100 1.000 198.51000 C ? D ? 356 1
2749 ATOM 2585 CD1 . TRP D 87 ? 83.27100 45.61000 6.00400 1.000 198.51000 C ? D ? 356 1
2750 ATOM 2586 CD2 . TRP D 87 ? 84.37100 43.72700 5.48700 1.000 198.51000 C ? D ? 356 1
2751 ATOM 2587 NE1 . TRP D 87 ? 84.61500 45.89400 6.00800 1.000 198.51000 N ? D ? 356 1
2752 ATOM 2588 CE2 . TRP D 87 ? 85.31300 44.75700 5.69400 1.000 198.51000 C ? D ? 356 1
2753 ATOM 2589 CE3 . TRP D 87 ? 84.83300 42.44600 5.14900 1.000 198.51000 C ? D ? 356 1
2754 ATOM 2590 CZ2 . TRP D 87 ? 86.69300 44.54600 5.57600 1.000 198.51000 C ? D ? 356 1
2755 ATOM 2591 CZ3 . TRP D 87 ? 86.20600 42.23700 5.03100 1.000 198.51000 C ? D ? 356 1
2756 ATOM 2592 CH2 . TRP D 87 ? 87.11800 43.28300 5.24400 1.000 198.51000 C ? D ? 356 1
2757 ATOM 2593 N . GLY D 88 ? 79.42700 41.70300 5.96500 1.000 70.91000 N ? D ? 357 1
2758 ATOM 2594 CA . GLY D 88 ? 78.17000 41.31400 6.56900 1.000 70.91000 C ? D ? 357 1
2759 ATOM 2595 C . GLY D 88 ? 78.32100 40.02400 7.35000 1.000 70.91000 C ? D ? 357 1
2760 ATOM 2596 O . GLY D 88 ? 77.62900 39.81500 8.34600 1.000 70.91000 O ? D ? 357 1
2761 ATOM 2597 N . ARG D 89 ? 79.22900 39.16000 6.89800 1.000 62.03000 N ? D ? 358 1
2762 ATOM 2598 CA . ARG D 89 ? 79.47800 37.88400 7.56200 1.000 62.03000 C ? D ? 358 1
2763 ATOM 2599 C . ARG D 89 ? 80.23900 38.12200 8.85900 1.000 62.03000 C ? D ? 358 1
2764 ATOM 2600 O . ARG D 89 ? 80.06300 37.39800 9.84200 1.000 62.03000 O ? D ? 358 1
2765 ATOM 2601 CB . ARG D 89 ? 80.28000 36.95200 6.65300 1.000 100.38000 C ? D ? 358 1
2766 ATOM 2602 CG . ARG D 89 ? 79.61300 36.69300 5.31400 1.000 100.38000 C ? D ? 358 1
2767 ATOM 2603 CD . ARG D 89 ? 79.64600 35.22500 4.92900 1.000 100.38000 C ? D ? 358 1
2768 ATOM 2604 NE . ARG D 89 ? 78.42800 34.82000 4.22900 1.000 100.38000 N ? D ? 358 1
2769 ATOM 2605 CZ . ARG D 89 ? 78.40300 34.03700 3.15500 1.000 100.38000 C ? D ? 358 1
2770 ATOM 2606 NH1 . ARG D 89 ? 79.53400 33.56400 2.64300 1.000 100.38000 N ? D ? 358 1
2771 ATOM 2607 NH2 . ARG D 89 ? 77.24400 33.72600 2.58900 1.000 100.38000 N ? D ? 358 1
2772 ATOM 2608 N . CYS D 90 ? 81.09000 39.14000 8.85800 1.000 70.37000 N ? D ? 359 1
2773 ATOM 2609 CA . CYS D 90 ? 81.84500 39.47400 10.05200 1.000 70.37000 C ? D ? 359 1
2774 ATOM 2610 C . CYS D 90 ? 80.82700 39.88700 11.09900 1.000 70.37000 C ? D ? 359 1
2775 ATOM 2611 O . CYS D 90 ? 80.71700 39.25900 12.15400 1.000 70.37000 O ? D ? 359 1
2776 ATOM 2612 CB . CYS D 90 ? 82.80700 40.62800 9.77700 1.000 116.71000 C ? D ? 359 1
2777 ATOM 2613 SG . CYS D 90 ? 84.47400 40.09200 9.34000 1.000 116.71000 S ? D ? 359 1
2778 ATOM 2614 N . VAL D 91 ? 80.07000 40.93700 10.78800 1.000 26.17000 N ? D ? 360 1
2779 ATOM 2615 CA . VAL D 91 ? 79.04200 41.43700 11.69500 1.000 26.17000 C ? D ? 360 1
2780 ATOM 2616 C . VAL D 91 ? 78.24100 40.26800 12.27100 1.000 26.17000 C ? D ? 360 1
2781 ATOM 2617 O . VAL D 91 ? 77.80200 40.30500 13.42600 1.000 26.17000 O ? D ? 360 1
2782 ATOM 2618 CB . VAL D 91 ? 78.08800 42.40900 10.96600 1.000 62.48000 C ? D ? 360 1
2783 ATOM 2619 CG1 . VAL D 91 ? 77.02200 42.92800 11.92300 1.000 62.48000 C ? D ? 360 1
2784 ATOM 2620 CG2 . VAL D 91 ? 78.88600 43.56500 10.39300 1.000 62.48000 C ? D ? 360 1
2785 ATOM 2621 N . ALA D 92 ? 78.05900 39.22600 11.46500 1.000 42.73000 N ? D ? 361 1
2786 ATOM 2622 CA . ALA D 92 ? 77.33000 38.05500 11.91900 1.000 42.73000 C ? D ? 361 1
2787 ATOM 2623 C . ALA D 92 ? 78.10500 37.42000 13.07300 1.000 42.73000 C ? D ? 361 1
2788 ATOM 2624 O . ALA D 92 ? 77.58800 37.27700 14.18500 1.000 42.73000 O ? D ? 361 1
2789 ATOM 2625 CB . ALA D 92 ? 77.17000 37.06200 10.77800 1.000 74.41000 C ? D ? 361 1
2790 ATOM 2626 N . VAL D 93 ? 79.35200 37.04800 12.80400 1.000 68.03000 N ? D ? 362 1
2791 ATOM 2627 CA . VAL D 93 ? 80.19900 36.43200 13.82000 1.000 68.03000 C ? D ? 362 1
2792 ATOM 2628 C . VAL D 93 ? 80.07800 37.19700 15.13200 1.000 68.03000 C ? D ? 362 1
2793 ATOM 2629 O . VAL D 93 ? 79.74200 36.63200 16.16900 1.000 68.03000 O ? D ? 362 1
2794 ATOM 2630 CB . VAL D 93 ? 81.67900 36.41700 13.37800 1.000 68.23000 C ? D ? 362 1
2795 ATOM 2631 CG1 . VAL D 93 ? 82.58700 36.59300 14.57800 1.000 68.23000 C ? D ? 362 1
2796 ATOM 2632 CG2 . VAL D 93 ? 81.99400 35.11000 12.67300 1.000 68.23000 C ? D ? 362 1
2797 ATOM 2633 N . VAL D 94 ? 80.35500 38.49000 15.07600 1.000 27.84000 N ? D ? 363 1
2798 ATOM 2634 CA . VAL D 94 ? 80.26200 39.32900 16.25800 1.000 27.84000 C ? D ? 363 1
2799 ATOM 2635 C . VAL D 94 ? 78.91700 39.15800 16.95000 1.000 27.84000 C ? D ? 363 1
2800 ATOM 2636 O . VAL D 94 ? 78.85100 38.68000 18.07300 1.000 27.84000 O ? D ? 363 1
2801 ATOM 2637 CB . VAL D 94 ? 80.42600 40.81100 15.89900 1.000 37.84000 C ? D ? 363 1
2802 ATOM 2638 CG1 . VAL D 94 ? 79.77100 41.69000 16.97000 1.000 37.84000 C ? D ? 363 1
2803 ATOM 2639 CG2 . VAL D 94 ? 81.90100 41.13700 15.73900 1.000 37.84000 C ? D ? 363 1
2804 ATOM 2640 N . VAL D 95 ? 77.84300 39.54900 16.27400 1.000 54.95000 N ? D ? 364 1
2805 ATOM 2641 CA . VAL D 95 ? 76.51600 39.43800 16.85800 1.000 54.95000 C ? D ? 364 1
2806 ATOM 2642 C . VAL D 95 ? 76.25200 38.02300 17.36800 1.000 54.95000 C ? D ? 364 1
2807 ATOM 2643 O . VAL D 95 ? 75.30900 37.79100 18.12800 1.000 54.95000 O ? D ? 364 1
2808 ATOM 2644 CB . VAL D 95 ? 75.42500 39.83100 15.84200 1.000 85.54000 C ? D ? 364 1
2809 ATOM 2645 CG1 . VAL D 95 ? 75.45600 38.88900 14.66800 1.000 85.54000 C ? D ? 364 1
2810 ATOM 2646 CG2 . VAL D 95 ? 74.05700 39.81100 16.50500 1.000 85.54000 C ? D ? 364 1
2811 ATOM 2647 N . MET D 96 ? 77.08400 37.07400 16.95100 1.000 85.43000 N ? D ? 365 1
2812 ATOM 2648 CA . MET D 96 ? 76.91700 35.70500 17.40000 1.000 85.43000 C ? D ? 365 1
2813 ATOM 2649 C . MET D 96 ? 77.50700 35.53500 18.78500 1.000 85.43000 C ? D ? 365 1
2814 ATOM 2650 O . MET D 96 ? 76.77300 35.30000 19.73900 1.000 85.43000 O ? D ? 365 1
2815 ATOM 2651 CB . MET D 96 ? 77.58700 34.73600 16.44800 1.000 86.29000 C ? D ? 365 1
2816 ATOM 2652 CG . MET D 96 ? 76.61700 33.87500 15.69700 1.000 86.29000 C ? D ? 365 1
2817 ATOM 2653 SD . MET D 96 ? 77.14500 33.78800 14.00100 1.000 86.29000 S ? D ? 365 1
2818 ATOM 2654 CE . MET D 96 ? 77.38700 32.03200 13.79600 1.000 86.29000 C ? D ? 365 1
2819 ATOM 2655 N . VAL D 97 ? 78.82700 35.65600 18.90800 1.000 71.47000 N ? D ? 366 1
2820 ATOM 2656 CA . VAL D 97 ? 79.47100 35.50200 20.21400 1.000 71.47000 C ? D ? 366 1
2821 ATOM 2657 C . VAL D 97 ? 78.73700 36.33900 21.25100 1.000 71.47000 C ? D ? 366 1
2822 ATOM 2658 O . VAL D 97 ? 78.41500 35.85300 22.33000 1.000 71.47000 O ? D ? 366 1
2823 ATOM 2659 CB . VAL D 97 ? 80.96700 35.91200 20.17900 1.000 51.14000 C ? D ? 366 1
2824 ATOM 2660 CG1 . VAL D 97 ? 81.55800 35.58100 18.82400 1.000 51.14000 C ? D ? 366 1
2825 ATOM 2661 CG2 . VAL D 97 ? 81.13500 37.39600 20.50100 1.000 51.14000 C ? D ? 366 1
2826 ATOM 2662 N . ALA D 98 ? 78.46600 37.59300 20.91300 1.000 25.22000 N ? D ? 367 1
2827 ATOM 2663 CA . ALA D 98 ? 77.74400 38.48700 21.80300 1.000 25.22000 C ? D ? 367 1
2828 ATOM 2664 C . ALA D 98 ? 76.64400 37.69400 22.49600 1.000 25.22000 C ? D ? 367 1
2829 ATOM 2665 O . ALA D 98 ? 76.44700 37.80900 23.69200 1.000 25.22000 O ? D ? 367 1
2830 ATOM 2666 CB . ALA D 98 ? 77.13000 39.62700 21.01200 1.000 59.41000 C ? D ? 367 1
2831 ATOM 2667 N . GLY D 99 ? 75.93600 36.87700 21.73300 1.000 47.88000 N ? D ? 368 1
2832 ATOM 2668 CA . GLY D 99 ? 74.87400 36.08200 22.30700 1.000 47.88000 C ? D ? 368 1
2833 ATOM 2669 C . GLY D 99 ? 75.37200 34.88000 23.08800 1.000 47.88000 C ? D ? 368 1
2834 ATOM 2670 O . GLY D 99 ? 74.95800 34.67800 24.22700 1.000 47.88000 O ? D ? 368 1
2835 ATOM 2671 N . ILE D 100 ? 76.24400 34.07200 22.48700 1.000 80.51000 N ? D ? 369 1
2836 ATOM 2672 CA . ILE D 100 ? 76.76900 32.88700 23.16400 1.000 80.51000 C ? D ? 369 1
2837 ATOM 2673 C . ILE D 100 ? 77.37300 33.31800 24.48700 1.000 80.51000 C ? D ? 369 1
2838 ATOM 2674 O . ILE D 100 ? 77.31100 32.60400 25.48900 1.000 80.51000 O ? D ? 369 1
2839 ATOM 2675 CB . ILE D 100 ? 77.88800 32.19700 22.34900 1.000 114.22000 C ? D ? 369 1
2840 ATOM 2676 CG1 . ILE D 100 ? 77.50100 32.11700 20.87400 1.000 114.22000 C ? D ? 369 1
2841 ATOM 2677 CG2 . ILE D 100 ? 78.14600 30.80100 22.89700 1.000 114.22000 C ? D ? 369 1
2842 ATOM 2678 CD1 . ILE D 100 ? 78.61800 31.61200 19.98700 1.000 114.22000 C ? D ? 369 1
2843 ATOM 2679 N . THR D 101 ? 77.95200 34.50900 24.46800 1.000 39.96000 N ? D ? 370 1
2844 ATOM 2680 CA . THR D 101 ? 78.60300 35.08500 25.62400 1.000 39.96000 C ? D ? 370 1
2845 ATOM 2681 C . THR D 101 ? 77.62000 35.79900 26.54500 1.000 39.96000 C ? D ? 370 1
2846 ATOM 2682 O . THR D 101 ? 77.41800 35.37300 27.67300 1.000 39.96000 O ? D ? 370 1
2847 ATOM 2683 CB . THR D 101 ? 79.70700 36.04100 25.14900 1.000 68.57000 C ? D ? 370 1
2848 ATOM 2684 OG1 . THR D 101 ? 80.94000 35.31500 25.06600 1.000 68.57000 O ? D ? 370 1
2849 ATOM 2685 CG2 . THR D 101 ? 79.85000 37.23700 26.08400 1.000 68.57000 C ? D ? 370 1
2850 ATOM 2686 N . SER D 102 ? 77.00300 36.87600 26.07300 1.000 76.60000 N ? D ? 371 1
2851 ATOM 2687 CA . SER D 102 ? 76.05600 37.60900 26.90400 1.000 76.60000 C ? D ? 371 1
2852 ATOM 2688 C . SER D 102 ? 75.14300 36.65800 27.67200 1.000 76.60000 C ? D ? 371 1
2853 ATOM 2689 O . SER D 102 ? 74.76600 36.93100 28.80900 1.000 76.60000 O ? D ? 371 1
2854 ATOM 2690 CB . SER D 102 ? 75.20400 38.55100 26.05100 1.000 127.74000 C ? D ? 371 1
2855 ATOM 2691 OG . SER D 102 ? 73.82400 38.38300 26.33100 1.000 127.74000 O ? D ? 371 1
2856 ATOM 2692 N . PHE D 103 ? 74.79300 35.53700 27.05500 1.000 62.47000 N ? D ? 372 1
2857 ATOM 2693 CA . PHE D 103 ? 73.91700 34.57800 27.71100 1.000 62.47000 C ? D ? 372 1
2858 ATOM 2694 C . PHE D 103 ? 74.67600 33.67600 28.66800 1.000 62.47000 C ? D ? 372 1
2859 ATOM 2695 O . PHE D 103 ? 74.13300 33.24300 29.68200 1.000 62.47000 O ? D ? 372 1
2860 ATOM 2696 CB . PHE D 103 ? 73.17700 33.74100 26.67100 1.000 87.43000 C ? D ? 372 1
2861 ATOM 2697 CG . PHE D 103 ? 71.84500 34.30500 26.29700 1.000 87.43000 C ? D ? 372 1
2862 ATOM 2698 CD1 . PHE D 103 ? 70.81400 34.34700 27.22700 1.000 87.43000 C ? D ? 372 1
2863 ATOM 2699 CD2 . PHE D 103 ? 71.62900 34.83200 25.03100 1.000 87.43000 C ? D ? 372 1
2864 ATOM 2700 CE1 . PHE D 103 ? 69.58700 34.90700 26.90400 1.000 87.43000 C ? D ? 372 1
2865 ATOM 2701 CE2 . PHE D 103 ? 70.40600 35.39600 24.69700 1.000 87.43000 C ? D ? 372 1
2866 ATOM 2702 CZ . PHE D 103 ? 69.38300 35.43400 25.63500 1.000 87.43000 C ? D ? 372 1
2867 ATOM 2703 N . GLY D 104 ? 75.93500 33.39900 28.34700 1.000 94.57000 N ? D ? 373 1
2868 ATOM 2704 CA . GLY D 104 ? 76.74600 32.55600 29.20600 1.000 94.57000 C ? D ? 373 1
2869 ATOM 2705 C . GLY D 104 ? 76.82400 33.11700 30.61000 1.000 94.57000 C ? D ? 373 1
2870 ATOM 2706 O . GLY D 104 ? 76.62400 32.40000 31.58800 1.000 94.57000 O ? D ? 373 1
2871 ATOM 2707 N . LEU D 105 ? 77.11700 34.40800 30.70600 1.000 94.18000 N ? D ? 374 1
2872 ATOM 2708 CA . LEU D 105 ? 77.20700 35.07100 31.99300 1.000 94.18000 C ? D ? 374 1
2873 ATOM 2709 C . LEU D 105 ? 75.95800 34.77500 32.80900 1.000 94.18000 C ? D ? 374 1
2874 ATOM 2710 O . LEU D 105 ? 76.04700 34.29700 33.94000 1.000 94.18000 O ? D ? 374 1
2875 ATOM 2711 CB . LEU D 105 ? 77.34800 36.57600 31.79900 1.000 109.91000 C ? D ? 374 1
2876 ATOM 2712 CG . LEU D 105 ? 78.77700 37.10000 31.92400 1.000 109.91000 C ? D ? 374 1
2877 ATOM 2713 CD1 . LEU D 105 ? 79.33500 37.40600 30.54300 1.000 109.91000 C ? D ? 374 1
2878 ATOM 2714 CD2 . LEU D 105 ? 78.78300 38.34100 32.79400 1.000 109.91000 C ? D ? 374 1
2879 ATOM 2715 N . VAL D 106 ? 74.79300 35.05600 32.23100 1.000 51.57000 N ? D ? 375 1
2880 ATOM 2716 CA . VAL D 106 ? 73.52900 34.80800 32.91900 1.000 51.57000 C ? D ? 375 1
2881 ATOM 2717 C . VAL D 106 ? 73.49100 33.38900 33.47400 1.000 51.57000 C ? D ? 375 1
2882 ATOM 2718 O . VAL D 106 ? 72.90000 33.14500 34.52300 1.000 51.57000 O ? D ? 375 1
2883 ATOM 2719 CB . VAL D 106 ? 72.32600 35.00200 31.97800 1.000 47.00000 C ? D ? 375 1
2884 ATOM 2720 CG1 . VAL D 106 ? 71.02600 34.70000 32.71600 1.000 47.00000 C ? D ? 375 1
2885 ATOM 2721 CG2 . VAL D 106 ? 72.31800 36.42000 31.44500 1.000 47.00000 C ? D ? 375 1
2886 ATOM 2722 N . THR D 107 ? 74.11000 32.45000 32.76800 1.000 63.08000 N ? D ? 376 1
2887 ATOM 2723 CA . THR D 107 ? 74.13800 31.07900 33.24600 1.000 63.08000 C ? D ? 376 1
2888 ATOM 2724 C . THR D 107 ? 75.12500 31.03300 34.39300 1.000 63.08000 C ? D ? 376 1
2889 ATOM 2725 O . THR D 107 ? 74.87400 30.39200 35.41000 1.000 63.08000 O ? D ? 376 1
2890 ATOM 2726 CB . THR D 107 ? 74.59200 30.09400 32.15600 1.000 122.85000 C ? D ? 376 1
2891 ATOM 2727 OG1 . THR D 107 ? 73.44200 29.44900 31.60300 1.000 122.85000 O ? D ? 376 1
2892 ATOM 2728 CG2 . THR D 107 ? 75.51600 29.02700 32.73500 1.000 122.85000 C ? D ? 376 1
2893 ATOM 2729 N . ALA D 108 ? 76.25100 31.71900 34.21800 1.000 66.80000 N ? D ? 377 1
2894 ATOM 2730 CA . ALA D 108 ? 77.28100 31.77400 35.24500 1.000 66.80000 C ? D ? 377 1
2895 ATOM 2731 C . ALA D 108 ? 76.63200 32.31100 36.50300 1.000 66.80000 C ? D ? 377 1
2896 ATOM 2732 O . ALA D 108 ? 76.66500 31.67400 37.55500 1.000 66.80000 O ? D ? 377 1
2897 ATOM 2733 CB . ALA D 108 ? 78.40800 32.69100 34.80800 1.000 57.88000 C ? D ? 377 1
2898 ATOM 2734 N . ALA D 109 ? 76.03500 33.48900 36.38000 1.000 66.86000 N ? D ? 378 1
2899 ATOM 2735 CA . ALA D 109 ? 75.35500 34.12300 37.49800 1.000 66.86000 C ? D ? 378 1
2900 ATOM 2736 C . ALA D 109 ? 74.54300 33.07500 38.24600 1.000 66.86000 C ? D ? 378 1
2901 ATOM 2737 O . ALA D 109 ? 74.73500 32.85600 39.43500 1.000 66.86000 O ? D ? 378 1
2902 ATOM 2738 CB . ALA D 109 ? 74.43700 35.22600 36.98800 1.000 21.49000 C ? D ? 378 1
2903 ATOM 2739 N . LEU D 110 ? 73.64400 32.41700 37.53200 1.000 57.04000 N ? D ? 379 1
2904 ATOM 2740 CA . LEU D 110 ? 72.79200 31.39800 38.12900 1.000 57.04000 C ? D ? 379 1
2905 ATOM 2741 C . LEU D 110 ? 73.56200 30.21300 38.71300 1.000 57.04000 C ? D ? 379 1
2906 ATOM 2742 O . LEU D 110 ? 73.16100 29.65400 39.73000 1.000 57.04000 O ? D ? 379 1
2907 ATOM 2743 CB . LEU D 110 ? 71.78800 30.89400 37.08800 1.000 93.49000 C ? D ? 379 1
2908 ATOM 2744 CG . LEU D 110 ? 70.48500 31.69100 36.96200 1.000 93.49000 C ? D ? 379 1
2909 ATOM 2745 CD1 . LEU D 110 ? 70.77700 33.11600 36.50700 1.000 93.49000 C ? D ? 379 1
2910 ATOM 2746 CD2 . LEU D 110 ? 69.56300 30.98900 35.98100 1.000 93.49000 C ? D ? 379 1
2911 ATOM 2747 N . ALA D 111 ? 74.66100 29.83000 38.07000 1.000 122.81000 N ? D ? 380 1
2912 ATOM 2748 CA . ALA D 111 ? 75.45700 28.70000 38.53900 1.000 122.81000 C ? D ? 380 1
2913 ATOM 2749 C . ALA D 111 ? 76.00400 28.94100 39.93400 1.000 122.81000 C ? D ? 380 1
2914 ATOM 2750 O . ALA D 111 ? 76.13300 28.00700 40.72000 1.000 122.81000 O ? D ? 380 1
2915 ATOM 2751 CB . ALA D 111 ? 76.60600 28.42500 37.57600 1.000 86.13000 C ? D ? 380 1
2916 ATOM 2752 N . THR D 112 ? 76.32600 30.19200 40.24100 1.000 128.65000 N ? D ? 381 1
2917 ATOM 2753 CA . THR D 112 ? 76.86900 30.52900 41.55300 1.000 128.65000 C ? D ? 381 1
2918 ATOM 2754 C . THR D 112 ? 75.76600 30.79300 42.57300 1.000 128.65000 C ? D ? 381 1
2919 ATOM 2755 O . THR D 112 ? 75.87700 30.40300 43.73500 1.000 128.65000 O ? D ? 381 1
2920 ATOM 2756 CB . THR D 112 ? 77.78100 31.77400 41.48200 1.000 92.80000 C ? D ? 381 1
2921 ATOM 2757 OG1 . THR D 112 ? 77.04200 32.93100 41.88600 1.000 92.80000 O ? D ? 381 1
2922 ATOM 2758 CG2 . THR D 112 ? 78.29000 31.98000 40.07500 1.000 92.80000 C ? D ? 381 1
2923 ATOM 2759 N . TRP D 113 ? 74.70100 31.45700 42.13400 1.000 116.90000 N ? D ? 382 1
2924 ATOM 2760 CA . TRP D 113 ? 73.58100 31.77400 43.01200 1.000 116.90000 C ? D ? 382 1
2925 ATOM 2761 C . TRP D 113 ? 72.92300 30.48700 43.49800 1.000 116.90000 C ? D ? 382 1
2926 ATOM 2762 O . TRP D 113 ? 71.95600 30.51000 44.26200 1.000 116.90000 O ? D ? 382 1
2927 ATOM 2763 CB . TRP D 113 ? 72.56200 32.64500 42.26500 1.000 187.44000 C ? D ? 382 1
2928 ATOM 2764 CG . TRP D 113 ? 71.36300 33.02600 43.08200 1.000 187.44000 C ? D ? 382 1
2929 ATOM 2765 CD1 . TRP D 113 ? 71.31300 33.92700 44.11100 1.000 187.44000 C ? D ? 382 1
2930 ATOM 2766 CD2 . TRP D 113 ? 70.03000 32.52300 42.92000 1.000 187.44000 C ? D ? 382 1
2931 ATOM 2767 NE1 . TRP D 113 ? 70.03200 34.01700 44.59900 1.000 187.44000 N ? D ? 382 1
2932 ATOM 2768 CE2 . TRP D 113 ? 69.22700 33.17000 43.88900 1.000 187.44000 C ? D ? 382 1
2933 ATOM 2769 CE3 . TRP D 113 ? 69.44200 31.59400 42.05300 1.000 187.44000 C ? D ? 382 1
2934 ATOM 2770 CZ2 . TRP D 113 ? 67.85800 32.90900 44.01000 1.000 187.44000 C ? D ? 382 1
2935 ATOM 2771 CZ3 . TRP D 113 ? 68.08900 31.33900 42.17500 1.000 187.44000 C ? D ? 382 1
2936 ATOM 2772 CH2 . TRP D 113 ? 67.30800 31.99200 43.14400 1.000 187.44000 C ? D ? 382 1
2937 ATOM 2773 N . PHE D 114 ? 73.45600 29.36100 43.03600 1.000 94.93000 N ? D ? 383 1
2938 ATOM 2774 CA . PHE D 114 ? 72.95600 28.05500 43.43000 1.000 94.93000 C ? D ? 383 1
2939 ATOM 2775 C . PHE D 114 ? 73.99200 27.45200 44.35900 1.000 94.93000 C ? D ? 383 1
2940 ATOM 2776 O . PHE D 114 ? 73.72200 26.49400 45.07600 1.000 94.93000 O ? D ? 383 1
2941 ATOM 2777 CB . PHE D 114 ? 72.74500 27.17000 42.20000 1.000 140.41000 C ? D ? 383 1
2942 ATOM 2778 CG . PHE D 114 ? 71.34600 27.21900 41.65800 1.000 140.41000 C ? D ? 383 1
2943 ATOM 2779 CD1 . PHE D 114 ? 70.39600 28.05700 42.23700 1.000 140.41000 C ? D ? 383 1
2944 ATOM 2780 CD2 . PHE D 114 ? 70.97600 26.43600 40.57300 1.000 140.41000 C ? D ? 383 1
2945 ATOM 2781 CE1 . PHE D 114 ? 69.09700 28.11600 41.74500 1.000 140.41000 C ? D ? 383 1
2946 ATOM 2782 CE2 . PHE D 114 ? 69.67300 26.48700 40.07000 1.000 140.41000 C ? D ? 383 1
2947 ATOM 2783 CZ . PHE D 114 ? 68.73200 27.33100 40.66000 1.000 140.41000 C ? D ? 383 1
2948 ATOM 2784 N . VAL D 115 ? 75.18200 28.04300 44.33600 1.000 154.47000 N ? D ? 384 1
2949 ATOM 2785 CA . VAL D 115 ? 76.28800 27.62800 45.18100 1.000 154.47000 C ? D ? 384 1
2950 ATOM 2786 C . VAL D 115 ? 76.20900 28.52500 46.42300 1.000 154.47000 C ? D ? 384 1
2951 ATOM 2787 O . VAL D 115 ? 76.67900 28.16100 47.50500 1.000 154.47000 O ? D ? 384 1
2952 ATOM 2788 CB . VAL D 115 ? 77.64400 27.81800 44.44400 1.000 119.78000 C ? D ? 384 1
2953 ATOM 2789 CG1 . VAL D 115 ? 78.78300 27.95100 45.43900 1.000 119.78000 C ? D ? 384 1
2954 ATOM 2790 CG2 . VAL D 115 ? 77.89000 26.63800 43.52600 1.000 119.78000 C ? D ? 384 1
2955 ATOM 2791 N . GLY D 116 ? 75.59800 29.69900 46.25000 1.000 147.03000 N ? D ? 385 1
2956 ATOM 2792 CA . GLY D 116 ? 75.43000 30.64400 47.34600 1.000 147.03000 C ? D ? 385 1
2957 ATOM 2793 C . GLY D 116 ? 74.38400 30.11000 48.30500 1.000 147.03000 C ? D ? 385 1
2958 ATOM 2794 O . GLY D 116 ? 73.66900 30.85700 48.97800 1.000 147.03000 O ? D ? 385 1
2959 ATOM 2795 N . ARG D 117 ? 74.29800 28.78600 48.33200 1.000 81.26000 N ? D ? 386 1
2960 ATOM 2796 CA . ARG D 117 ? 73.38400 28.04900 49.18600 1.000 81.26000 C ? D ? 386 1
2961 ATOM 2797 C . ARG D 117 ? 74.15100 26.79100 49.57700 1.000 81.26000 C ? D ? 386 1
2962 ATOM 2798 O . ARG D 117 ? 73.67600 25.66000 49.41500 1.000 81.26000 O ? D ? 386 1
2963 ATOM 2799 CB . ARG D 117 ? 72.10600 27.68900 48.42900 1.000 129.09000 C ? D ? 386 1
2964 ATOM 2800 CG . ARG D 117 ? 71.00600 28.72700 48.56700 1.000 129.09000 C ? D ? 386 1
2965 ATOM 2801 CD . ARG D 117 ? 70.15300 28.46000 49.79000 1.000 129.09000 C ? D ? 386 1
2966 ATOM 2802 NE . ARG D 117 ? 69.15500 29.50500 49.99300 1.000 129.09000 N ? D ? 386 1
2967 ATOM 2803 N . GLU D 118 ? 75.36600 27.02400 50.06900 1.000 219.72000 N ? D ? 387 1
2968 ATOM 2804 CA . GLU D 118 ? 76.27200 25.97400 50.51800 1.000 219.72000 C ? D ? 387 1
2969 ATOM 2805 C . GLU D 118 ? 76.33000 26.03100 52.04200 1.000 219.72000 C ? D ? 387 1
2970 ATOM 2806 O . GLU D 118 ? 76.70900 25.06400 52.70200 1.000 219.72000 O ? D ? 387 1
2971 ATOM 2807 CB . GLU D 118 ? 77.67500 26.20700 49.94700 1.000 193.70000 C ? D ? 387 1
2972 ATOM 2808 CG . GLU D 118 ? 78.37100 27.45300 50.49800 1.000 193.70000 C ? D ? 387 1
2973 ATOM 2809 CD . GLU D 118 ? 79.82800 27.55900 50.07400 1.000 193.70000 C ? D ? 387 1
2974 ATOM 2810 OE1 . GLU D 118 ? 80.39400 26.55100 49.59700 1.000 193.70000 O ? D ? 387 1
2975 ATOM 2811 OE2 . GLU D 118 ? 80.40900 28.65700 50.21900 1.000 193.70000 O ? D ? 387 1
2976 ATOM 2812 N . GLN D 119 ? 75.95200 27.18100 52.58800 1.000 165.84000 N ? D ? 388 1
2977 ATOM 2813 CA . GLN D 119 ? 75.94500 27.40200 54.02500 1.000 165.84000 C ? D ? 388 1
2978 ATOM 2814 C . GLN D 119 ? 74.91300 26.48000 54.69300 1.000 165.84000 C ? D ? 388 1
2979 ATOM 2815 O . GLN D 119 ? 75.22600 25.92400 55.76600 1.000 165.84000 O ? D ? 388 1
2980 ATOM 2816 CB . GLN D 119 ? 75.59100 28.86200 54.30000 1.000 171.94000 C ? D ? 388 1
2981 ATOM 2817 CG . GLN D 119 ? 74.11600 29.08900 54.13300 1.000 171.94000 C ? D ? 388 1
2982 ATOM 2818 CD . GLN D 119 ? 73.71100 30.33800 53.39300 1.000 171.94000 C ? D ? 388 1
2983 ATOM 2819 OE1 . GLN D 119 ? 72.82000 31.03800 53.83300 1.000 171.94000 O ? D ? 388 1
2984 ATOM 2820 NE2 . GLN D 119 ? 74.34400 30.61700 52.27000 1.000 171.94000 N ? D ? 388 1
2985 HETATM 2821 K . K A 401 ? 67.86800 26.59500 9.01700 1.000 57.73000 K ? E ? 389 1
2986 HETATM 2822 K . K A 402 ? 70.57400 26.59000 15.81600 1.000 74.76000 K ? E ? 390 1
2987 HETATM 2823 K . K A 403 ? 71.81500 26.47800 18.86700 1.000 75.52000 K ? E ? 391 1
2988 HETATM 2824 O . HOH B 500 ? 69.12000 26.48000 12.18900 1.000 66.21000 O ? F ? 392 1
2989
2990data_comp_ALA
2991loop_
2992 _chem_comp_atom.comp_id
2993 _chem_comp_atom.atom_id
2994 _chem_comp_atom.type_symbol
2995 _chem_comp_atom.type_energy
2996 _chem_comp_atom.partial_charge
2997 ALA N N NH1 -0.204
2998 ALA H H HNH1 0.204
2999 ALA CA C CH1 0.058
3000 ALA HA H HCH1 0.046
3001 ALA CB C CH3 -0.120
3002 ALA HB1 H HCH3 0.040
3003 ALA HB2 H HCH3 0.040
3004 ALA HB3 H HCH3 0.040
3005 ALA C C C 0.318
3006 ALA O O O -0.422
3007
3008loop_
3009 _chem_comp_tree.comp_id
3010 _chem_comp_tree.atom_id
3011 _chem_comp_tree.atom_back
3012 _chem_comp_tree.atom_forward
3013 _chem_comp_tree.connect_type
3014 ALA N n/a CA START
3015 ALA H N . .
3016 ALA CA N C .
3017 ALA HA CA . .
3018 ALA CB CA HB3 .
3019 ALA HB1 CB . .
3020 ALA HB2 CB . .
3021 ALA HB3 CB . .
3022 ALA C CA . END
3023 ALA O C . .
3024
3025loop_
3026 _chem_comp_bond.comp_id
3027 _chem_comp_bond.atom_id_1
3028 _chem_comp_bond.atom_id_2
3029 _chem_comp_bond.type
3030 _chem_comp_bond.value_dist
3031 _chem_comp_bond.value_dist_esd
3032 _chem_comp_bond.value_dist_neutron
3033 ALA N H single 0.860 0.020 1.020
3034 ALA N CA single 1.458 0.019 1.458
3035 ALA CA HA single 0.970 0.020 1.090
3036 ALA CA CB single 1.521 0.033 1.521
3037 ALA CB HB1 single 0.970 0.020 1.090
3038 ALA CB HB2 single 0.970 0.020 1.090
3039 ALA CB HB3 single 0.970 0.020 1.090
3040 ALA CA C single 1.525 0.021 1.525
3041 ALA C O double 1.231 0.020 1.231
3042
3043loop_
3044 _chem_comp_angle.comp_id
3045 _chem_comp_angle.atom_id_1
3046 _chem_comp_angle.atom_id_2
3047 _chem_comp_angle.atom_id_3
3048 _chem_comp_angle.value_angle
3049 _chem_comp_angle.value_angle_esd
3050 ALA H N CA 114.000 3.000
3051 ALA HA CA CB 109.000 3.000
3052 ALA CB CA C 110.500 1.500
3053 ALA HA CA C 109.000 3.000
3054 ALA N CA HA 110.000 3.000
3055 ALA N CA CB 110.400 1.500
3056 ALA HB1 CB HB2 110.000 3.000
3057 ALA HB2 CB HB3 110.000 3.000
3058 ALA HB1 CB HB3 110.000 3.000
3059 ALA CA CB HB1 109.000 3.000
3060 ALA CA CB HB2 109.000 3.000
3061 ALA CA CB HB3 109.000 3.000
3062 ALA N CA C 111.000 2.800
3063 ALA CA C O 120.800 1.700
3064
3065loop_
3066 _chem_comp_tor.comp_id
3067 _chem_comp_tor.id
3068 _chem_comp_tor.atom_id_1
3069 _chem_comp_tor.atom_id_2
3070 _chem_comp_tor.atom_id_3
3071 _chem_comp_tor.atom_id_4
3072 _chem_comp_tor.value_angle
3073 _chem_comp_tor.value_angle_esd
3074 _chem_comp_tor.period
3075 ALA hh1 N CA CB HB3 60.000 15.000 3
3076
3077loop_
3078 _chem_comp_chir.comp_id
3079 _chem_comp_chir.id
3080 _chem_comp_chir.atom_id_centre
3081 _chem_comp_chir.atom_id_1
3082 _chem_comp_chir.atom_id_2
3083 _chem_comp_chir.atom_id_3
3084 _chem_comp_chir.volume_sign
3085 ALA chir_01 CA N CB C negativ
3086
3087data_comp_LEU
3088loop_
3089 _chem_comp_atom.comp_id
3090 _chem_comp_atom.atom_id
3091 _chem_comp_atom.type_symbol
3092 _chem_comp_atom.type_energy
3093 _chem_comp_atom.partial_charge
3094 LEU N N NH1 -0.204
3095 LEU H H HNH1 0.204
3096 LEU CA C CH1 0.058
3097 LEU HA H HCH1 0.046
3098 LEU CB C CH2 -0.076
3099 LEU HB1 H HCH2 0.038
3100 LEU HB2 H HCH2 0.038
3101 LEU CG C CH1 -0.038
3102 LEU HG H HCH1 0.038
3103 LEU CD1 C CH3 -0.114
3104 LEU HD11 H HCH3 0.038
3105 LEU HD12 H HCH3 0.038
3106 LEU HD13 H HCH3 0.038
3107 LEU CD2 C CH3 -0.114
3108 LEU HD21 H HCH3 0.038
3109 LEU HD22 H HCH3 0.038
3110 LEU HD23 H HCH3 0.038
3111 LEU C C C 0.318
3112 LEU O O O -0.422
3113
3114loop_
3115 _chem_comp_tree.comp_id
3116 _chem_comp_tree.atom_id
3117 _chem_comp_tree.atom_back
3118 _chem_comp_tree.atom_forward
3119 _chem_comp_tree.connect_type
3120 LEU N n/a CA START
3121 LEU H N . .
3122 LEU CA N C .
3123 LEU HA CA . .
3124 LEU CB CA CG .
3125 LEU HB1 CB . .
3126 LEU HB2 CB . .
3127 LEU CG CB CD2 .
3128 LEU HG CG . .
3129 LEU CD1 CG HD13 .
3130 LEU HD11 CD1 . .
3131 LEU HD12 CD1 . .
3132 LEU HD13 CD1 . .
3133 LEU CD2 CG HD23 .
3134 LEU HD21 CD2 . .
3135 LEU HD22 CD2 . .
3136 LEU HD23 CD2 . .
3137 LEU C CA . END
3138 LEU O C . .
3139
3140loop_
3141 _chem_comp_bond.comp_id
3142 _chem_comp_bond.atom_id_1
3143 _chem_comp_bond.atom_id_2
3144 _chem_comp_bond.type
3145 _chem_comp_bond.value_dist
3146 _chem_comp_bond.value_dist_esd
3147 _chem_comp_bond.value_dist_neutron
3148 LEU N H coval 0.860 0.020 1.020
3149 LEU N CA coval 1.458 0.019 1.458
3150 LEU CA HA coval 0.970 0.020 1.090
3151 LEU CA CB coval 1.530 0.020 1.530
3152 LEU CB HB1 coval 0.970 0.020 1.090
3153 LEU CB HB2 coval 0.970 0.020 1.090
3154 LEU CB CG coval 1.530 0.020 1.530
3155 LEU CG HG coval 0.970 0.020 1.090
3156 LEU CG CD1 coval 1.521 0.033 1.521
3157 LEU CD1 HD11 coval 0.970 0.020 1.090
3158 LEU CD1 HD12 coval 0.970 0.020 1.090
3159 LEU CD1 HD13 coval 0.970 0.020 1.090
3160 LEU CG CD2 coval 1.521 0.033 1.521
3161 LEU CD2 HD21 coval 0.970 0.020 1.090
3162 LEU CD2 HD22 coval 0.970 0.020 1.090
3163 LEU CD2 HD23 coval 0.970 0.020 1.090
3164 LEU CA C coval 1.525 0.021 1.525
3165 LEU C O coval 1.231 0.020 1.231
3166
3167loop_
3168 _chem_comp_angle.comp_id
3169 _chem_comp_angle.atom_id_1
3170 _chem_comp_angle.atom_id_2
3171 _chem_comp_angle.atom_id_3
3172 _chem_comp_angle.value_angle
3173 _chem_comp_angle.value_angle_esd
3174 LEU H N CA 114.000 3.000
3175 LEU HA CA CB 109.000 3.000
3176 LEU CB CA C 110.100 1.900
3177 LEU HA CA C 109.000 3.000
3178 LEU N CA HA 110.000 3.000
3179 LEU N CA CB 110.500 1.700
3180 LEU HB1 CB HB2 110.000 3.000
3181 LEU HB2 CB CG 108.000 3.000
3182 LEU HB1 CB CG 108.000 3.000
3183 LEU CA CB HB1 109.000 3.000
3184 LEU CA CB HB2 109.000 3.000
3185 LEU CA CB CG 116.300 3.500
3186 LEU HG CG CD1 108.000 3.000
3187 LEU CD1 CG CD2 110.800 2.200
3188 LEU HG CG CD2 108.000 3.000
3189 LEU CB CG HG 109.000 3.000
3190 LEU CB CG CD1 110.700 3.000
3191 LEU HD11 CD1 HD12 110.000 3.000
3192 LEU HD12 CD1 HD13 110.000 3.000
3193 LEU HD11 CD1 HD13 110.000 3.000
3194 LEU CG CD1 HD11 109.000 3.000
3195 LEU CG CD1 HD12 109.000 3.000
3196 LEU CG CD1 HD13 109.000 3.000
3197 LEU CB CG CD2 110.700 3.000
3198 LEU HD21 CD2 HD22 110.000 3.000
3199 LEU HD22 CD2 HD23 110.000 3.000
3200 LEU HD21 CD2 HD23 110.000 3.000
3201 LEU CG CD2 HD21 109.000 3.000
3202 LEU CG CD2 HD22 109.000 3.000
3203 LEU CG CD2 HD23 109.000 3.000
3204 LEU N CA C 111.000 2.800
3205 LEU CA C O 120.800 1.700
3206
3207loop_
3208 _chem_comp_tor.comp_id
3209 _chem_comp_tor.id
3210 _chem_comp_tor.atom_id_1
3211 _chem_comp_tor.atom_id_2
3212 _chem_comp_tor.atom_id_3
3213 _chem_comp_tor.atom_id_4
3214 _chem_comp_tor.value_angle
3215 _chem_comp_tor.value_angle_esd
3216 _chem_comp_tor.period
3217 LEU chi1 N CA CB CG 180.000 15.000 3
3218 LEU chi2 CA CB CG CD1 180.000 15.000 3
3219 LEU hh1 CB CG CD1 HD13 60.000 30.000 3
3220 LEU hh2 CB CG CD2 HD23 60.000 30.000 3
3221
3222loop_
3223 _chem_comp_chir.comp_id
3224 _chem_comp_chir.id
3225 _chem_comp_chir.atom_id_centre
3226 _chem_comp_chir.atom_id_1
3227 _chem_comp_chir.atom_id_2
3228 _chem_comp_chir.atom_id_3
3229 _chem_comp_chir.volume_sign
3230 LEU chir_01 CA N CB C negativ
3231 LEU chir_02 CG CB CD1 CD2 both
3232
3233loop_
3234 _chem_comp_rotamer_info.comp_id
3235 _chem_comp_rotamer_info.phil_str
3236 LEU
3237;
3238tor_ids = chi1 chi2 hh1 hh2
3239tor_atom_ids = chi1 N CA CB CG
3240tor_atom_ids = chi2 CA CB CG CD1
3241rotamer {
3242 id = pp
3243 frequency_annotation = "<1%"
3244 frequency = 0.0045
3245 angles = 61.4 83.1 60 60
3246}
3247rotamer {
3248 id = pt
3249 frequency_annotation = "<1%"
3250 frequency = 0.0033
3251 angles = 72.7 164.8 60 60
3252}
3253rotamer {
3254 id = tt
3255 frequency = 0.0137
3256 angles = -172.5 153.4 60 60
3257}
3258rotamer {
3259 id = tp
3260 frequency = 0.3017
3261 angles = -177.3 62.6 60 60
3262}
3263rotamer {
3264 id = tm
3265 frequency_annotation = "<1%"
3266 frequency = 0.0013
3267 angles = -171.8 -75.0 60 60
3268}
3269rotamer {
3270 id = mm
3271 frequency_annotation = "<1%"
3272 frequency = 0.0042
3273 angles = -82.8 -63.9 60 60
3274}
3275rotamer {
3276 id = mt
3277 frequency = 0.6448
3278 angles = -65.8 174.3 60 60
3279}
3280rotamer {
3281 id = mp
3282 frequency = 0.0235
3283 angles = -77.4 71.5 60 60
3284}
3285;
3286
3287data_comp_HIS
3288loop_
3289 _chem_comp_atom.comp_id
3290 _chem_comp_atom.atom_id
3291 _chem_comp_atom.type_symbol
3292 _chem_comp_atom.type_energy
3293 _chem_comp_atom.partial_charge
3294 HIS N N NH1 -0.204
3295 HIS H H HNH1 0.204
3296 HIS CA C CH1 0.058
3297 HIS HA H HCH1 0.046
3298 HIS CB C CH2 -0.050
3299 HIS HB1 H HCH2 0.041
3300 HIS HB2 H HCH2 0.041
3301 HIS CG C CR5 0.048
3302 HIS ND1 N NR15 0.013
3303 HIS HD1 H HNR5 0.192
3304 HIS CE1 C CR15 0.191
3305 HIS HE1 H HCR5 0.068
3306 HIS NE2 N NR15 -0.585
3307 HIS HE2 H HNR5 1.000
3308 HIS CD2 C CR15 -0.021
3309 HIS HD2 H HCR5 0.062
3310 HIS C C C 0.318
3311 HIS O O O -0.422
3312
3313loop_
3314 _chem_comp_tree.comp_id
3315 _chem_comp_tree.atom_id
3316 _chem_comp_tree.atom_back
3317 _chem_comp_tree.atom_forward
3318 _chem_comp_tree.connect_type
3319 HIS N n/a CA START
3320 HIS H N . .
3321 HIS CA N C .
3322 HIS HA CA . .
3323 HIS CB CA CG .
3324 HIS HB1 CB . .
3325 HIS HB2 CB . .
3326 HIS CG CB ND1 .
3327 HIS ND1 CG CE1 .
3328 HIS HD1 ND1 . .
3329 HIS CE1 ND1 NE2 .
3330 HIS HE1 CE1 . .
3331 HIS NE2 CE1 CD2 .
3332 HIS HE2 NE2 . .
3333 HIS CD2 NE2 HD2 .
3334 HIS HD2 CD2 . .
3335 HIS C CA . END
3336 HIS O C . .
3337 HIS CD2 CG . ADD
3338
3339loop_
3340 _chem_comp_bond.comp_id
3341 _chem_comp_bond.atom_id_1
3342 _chem_comp_bond.atom_id_2
3343 _chem_comp_bond.type
3344 _chem_comp_bond.value_dist
3345 _chem_comp_bond.value_dist_esd
3346 _chem_comp_bond.value_dist_neutron
3347 HIS N H coval 0.860 0.020 1.020
3348 HIS N CA coval 1.458 0.019 1.458
3349 HIS CA HA coval 0.970 0.020 1.090
3350 HIS CA CB coval 1.530 0.020 1.530
3351 HIS CB HB1 coval 0.970 0.020 1.090
3352 HIS CB HB2 coval 0.970 0.020 1.090
3353 HIS CB CG coval 1.497 0.014 1.497
3354 HIS CG CD2 coval 1.354 0.011 1.354
3355 HIS CG ND1 coval 1.378 0.011 1.378
3356 HIS ND1 HD1 coval 0.860 0.020 1.020
3357 HIS ND1 CE1 coval 1.321 0.010 1.321
3358 HIS CE1 HE1 coval 0.930 0.020 1.080
3359 HIS CE1 NE2 coval 1.321 0.010 1.321
3360 HIS NE2 HE2 coval 0.860 0.020 1.020
3361 HIS NE2 CD2 coval 1.374 0.011 1.374
3362 HIS CD2 HD2 coval 0.930 0.020 1.080
3363 HIS CA C coval 1.525 0.021 1.525
3364 HIS C O coval 1.231 0.020 1.231
3365
3366loop_
3367 _chem_comp_angle.comp_id
3368 _chem_comp_angle.atom_id_1
3369 _chem_comp_angle.atom_id_2
3370 _chem_comp_angle.atom_id_3
3371 _chem_comp_angle.value_angle
3372 _chem_comp_angle.value_angle_esd
3373 HIS H N CA 114.000 3.000
3374 HIS HA CA CB 109.000 3.000
3375 HIS CB CA C 110.100 1.900
3376 HIS HA CA C 109.000 3.000
3377 HIS N CA HA 110.000 3.000
3378 HIS N CA CB 110.500 1.700
3379 HIS HB1 CB HB2 110.000 3.000
3380 HIS HB2 CB CG 108.000 3.000
3381 HIS HB1 CB CG 108.000 3.000
3382 HIS CA CB HB1 109.000 3.000
3383 HIS CA CB HB2 109.000 3.000
3384 HIS CA CB CG 113.800 1.000
3385 HIS CB CG CD2 131.200 1.300
3386 HIS ND1 CG CD2 106.100 1.000
3387 HIS CB CG ND1 122.700 1.500
3388 HIS HD1 ND1 CE1 125.350 3.000
3389 HIS CG ND1 HD1 125.350 3.000
3390 HIS CG ND1 CE1 109.300 1.700
3391 HIS HE1 CE1 NE2 125.800 3.000
3392 HIS ND1 CE1 HE1 125.800 3.000
3393 HIS ND1 CE1 NE2 108.400 1.000
3394 HIS HE2 NE2 CD2 125.500 3.000
3395 HIS CE1 NE2 HE2 125.500 3.000
3396 HIS CE1 NE2 CD2 109.000 1.000
3397 HIS NE2 CD2 HD2 126.400 3.000
3398 HIS CG CD2 HD2 126.400 3.000
3399 HIS CG CD2 NE2 107.200 1.000
3400 HIS N CA C 111.000 2.800
3401 HIS CA C O 120.800 1.700
3402
3403loop_
3404 _chem_comp_tor.comp_id
3405 _chem_comp_tor.id
3406 _chem_comp_tor.atom_id_1
3407 _chem_comp_tor.atom_id_2
3408 _chem_comp_tor.atom_id_3
3409 _chem_comp_tor.atom_id_4
3410 _chem_comp_tor.value_angle
3411 _chem_comp_tor.alt_value_angle
3412 _chem_comp_tor.value_angle_esd
3413 _chem_comp_tor.period
3414 HIS chi1 N CA CB CG 180.000 . 15.000 3
3415 HIS chi2 CA CB CG ND1 180.000 60,-90 30.000 2
3416 HIS CONST_01 CB CG ND1 CE1 180.000 . 0.000 0
3417 HIS CONST_02 CG ND1 CE1 NE2 0.000 . 0.000 0
3418 HIS CONST_03 ND1 CE1 NE2 CD2 0.000 . 0.000 0
3419 HIS CONST_04 CE1 NE2 CD2 CG 0.000 . 0.000 0
3420 HIS CONST_05 HD1 ND1 CG CD2 180.000 . 5.000 0
3421 HIS CONST_06 HD2 CD2 CG ND1 180.000 . 5.000 0
3422 HIS CONST_07 HE1 CE1 ND1 CG 180.000 . 5.000 0
3423 HIS CONST_08 HE2 NE2 CD2 CG 180.000 . 5.000 0
3424
3425loop_
3426 _chem_comp_chir.comp_id
3427 _chem_comp_chir.id
3428 _chem_comp_chir.atom_id_centre
3429 _chem_comp_chir.atom_id_1
3430 _chem_comp_chir.atom_id_2
3431 _chem_comp_chir.atom_id_3
3432 _chem_comp_chir.volume_sign
3433 HIS chir_01 CA N CB C negativ
3434
3435loop_
3436 _chem_comp_plane_atom.comp_id
3437 _chem_comp_plane_atom.plane_id
3438 _chem_comp_plane_atom.atom_id
3439 _chem_comp_plane_atom.dist_esd
3440 HIS plan CB 0.020
3441 HIS plan CG 0.020
3442 HIS plan ND1 0.020
3443 HIS plan CE1 0.020
3444 HIS plan CD2 0.020
3445 HIS plan NE2 0.020
3446 HIS plan HD1 0.020
3447 HIS plan HD2 0.020
3448 HIS plan HE1 0.020
3449 HIS plan HE2 0.020
3450
3451loop_
3452 _chem_comp_rotamer_info.comp_id
3453 _chem_comp_rotamer_info.phil_str
3454 HIS
3455;
3456tor_ids = chi1 chi2
3457tor_atom_ids = chi1 N CA CB CG
3458tor_atom_ids = chi2 CA CB CG ND1
3459rotamer {
3460 id = p90
3461 frequency = 0.0498
3462 angles = 62.5 86.6
3463}
3464rotamer {
3465 id = p-80
3466 frequency = 0.0740
3467 angles = 64.8 -80.8
3468}
3469rotamer {
3470 id = t-170
3471 frequency = 0.0448
3472 angles = -173.3 -167.1
3473}
3474rotamer {
3475 id = t-90
3476 frequency = 0.1186
3477 angles = -173.5 -86.8
3478}
3479rotamer {
3480 id = t70
3481 frequency = 0.1700
3482 angles = -178.4 73.9
3483}
3484rotamer {
3485 id = m90
3486 frequency = 0.1309
3487 angles = -65.7 88.5
3488}
3489rotamer {
3490 id = m170
3491 frequency = 0.0905
3492 angles = -68.0 171.0
3493}
3494rotamer {
3495 id = m-70
3496 frequency = 0.3187
3497 angles = -64.5 -75.2
3498}
3499;
3500
3501data_comp_TRP
3502loop_
3503 _chem_comp_atom.comp_id
3504 _chem_comp_atom.atom_id
3505 _chem_comp_atom.type_symbol
3506 _chem_comp_atom.type_energy
3507 _chem_comp_atom.partial_charge
3508 TRP N N NH1 -0.204
3509 TRP H H HNH1 0.204
3510 TRP CA C CH1 0.058
3511 TRP HA H HCH1 0.046
3512 TRP CB C CH2 -0.068
3513 TRP HB1 H HCH2 0.034
3514 TRP HB2 H HCH2 0.034
3515 TRP CG C CR5 -0.214
3516 TRP CD1 C CR15 0.059
3517 TRP HD1 H HCR5 0.056
3518 TRP NE1 N NR15 -0.080
3519 TRP HE1 H HNR5 0.179
3520 TRP CE2 C CR56 0.109
3521 TRP CD2 C CR56 -0.038
3522 TRP CE3 C CR16 -0.081
3523 TRP HE3 H HCR6 0.058
3524 TRP CZ3 C CR16 -0.094
3525 TRP HZ3 H HCR6 0.052
3526 TRP CH2 C CR16 -0.053
3527 TRP HH2 H HCR6 0.053
3528 TRP CZ2 C CR16 -0.053
3529 TRP HZ2 H HCR6 0.053
3530 TRP C C C 0.318
3531 TRP O O O -0.422
3532
3533loop_
3534 _chem_comp_bond.comp_id
3535 _chem_comp_bond.atom_id_1
3536 _chem_comp_bond.atom_id_2
3537 _chem_comp_bond.type
3538 _chem_comp_bond.value_dist
3539 _chem_comp_bond.value_dist_esd
3540 _chem_comp_bond.value_dist_neutron
3541 TRP N H single 0.860 0.020 1.020
3542 TRP N CA single 1.458 0.019 1.458
3543 TRP CA HA single 0.970 0.020 1.090
3544 TRP CA CB single 1.530 0.020 1.530
3545 TRP CB HB1 single 0.970 0.020 1.090
3546 TRP CB HB2 single 0.970 0.020 1.090
3547 TRP CB CG single 1.498 0.031 1.498
3548 TRP CG CD2 aromatic 1.433 0.018 1.433
3549 TRP CG CD1 aromatic 1.365 0.025 1.365
3550 TRP CD1 HD1 single 0.930 0.020 1.080
3551 TRP CD1 NE1 aromatic 1.374 0.021 1.374
3552 TRP NE1 HE1 single 0.860 0.020 1.020
3553 TRP NE1 CE2 aromatic 1.370 0.011 1.370
3554 TRP CE2 CZ2 aromatic 1.394 0.021 1.394
3555 TRP CE2 CD2 aromatic 1.409 0.017 1.409
3556 TRP CD2 CE3 aromatic 1.398 0.016 1.398
3557 TRP CE3 HE3 single 0.930 0.020 1.080
3558 TRP CE3 CZ3 aromatic 1.382 0.030 1.382
3559 TRP CZ3 HZ3 single 0.930 0.020 1.080
3560 TRP CZ3 CH2 aromatic 1.400 0.025 1.400
3561 TRP CH2 HH2 single 0.930 0.020 1.080
3562 TRP CH2 CZ2 aromatic 1.368 0.019 1.368
3563 TRP CZ2 HZ2 single 0.930 0.020 1.080
3564 TRP CA C single 1.525 0.021 1.525
3565 TRP C O double 1.231 0.020 1.231
3566
3567loop_
3568 _chem_comp_angle.comp_id
3569 _chem_comp_angle.atom_id_1
3570 _chem_comp_angle.atom_id_2
3571 _chem_comp_angle.atom_id_3
3572 _chem_comp_angle.value_angle
3573 _chem_comp_angle.value_angle_esd
3574 TRP H N CA 114.000 3.000
3575 TRP HA CA CB 109.000 3.000
3576 TRP CB CA C 110.100 1.900
3577 TRP HA CA C 109.000 3.000
3578 TRP N CA HA 110.000 3.000
3579 TRP N CA CB 110.500 1.700
3580 TRP HB1 CB HB2 110.000 3.000
3581 TRP HB2 CB CG 108.000 3.000
3582 TRP HB1 CB CG 108.000 3.000
3583 TRP CA CB HB1 109.000 3.000
3584 TRP CA CB HB2 109.000 3.000
3585 TRP CA CB CG 113.600 1.900
3586 TRP CB CG CD2 126.800 1.400
3587 TRP CD1 CG CD2 106.300 1.600
3588 TRP CB CG CD1 126.900 1.500
3589 TRP HD1 CD1 NE1 124.900 3.000
3590 TRP CG CD1 HD1 124.900 3.000
3591 TRP CG CD1 NE1 110.200 1.300
3592 TRP HE1 NE1 CE2 125.550 3.000
3593 TRP CD1 NE1 HE1 125.550 3.000
3594 TRP CD1 NE1 CE2 108.900 1.800
3595 TRP NE1 CE2 CZ2 130.100 1.500
3596 TRP CD2 CE2 CZ2 122.400 1.000
3597 TRP NE1 CE2 CD2 107.400 1.300
3598 TRP CE2 CD2 CE3 118.800 1.000
3599 TRP CE2 CD2 CG 107.200 1.200
3600 TRP CG CD2 CE3 133.900 1.000
3601 TRP HE3 CE3 CZ3 120.700 3.000
3602 TRP CD2 CE3 HE3 120.700 3.000
3603 TRP CD2 CE3 CZ3 118.600 1.300
3604 TRP HZ3 CZ3 CH2 119.450 3.000
3605 TRP CE3 CZ3 HZ3 119.450 3.000
3606 TRP CE3 CZ3 CH2 121.100 1.300
3607 TRP HH2 CH2 CZ2 119.250 3.000
3608 TRP CZ3 CH2 HH2 119.250 3.000
3609 TRP CZ3 CH2 CZ2 121.500 1.300
3610 TRP CH2 CZ2 HZ2 121.250 3.000
3611 TRP CE2 CZ2 HZ2 121.250 3.000
3612 TRP CH2 CZ2 CE2 117.500 1.300
3613 TRP N CA C 111.000 2.800
3614 TRP CA C O 120.800 1.700
3615
3616loop_
3617 _chem_comp_tor.comp_id
3618 _chem_comp_tor.id
3619 _chem_comp_tor.atom_id_1
3620 _chem_comp_tor.atom_id_2
3621 _chem_comp_tor.atom_id_3
3622 _chem_comp_tor.atom_id_4
3623 _chem_comp_tor.value_angle
3624 _chem_comp_tor.alt_value_angle
3625 _chem_comp_tor.value_angle_esd
3626 _chem_comp_tor.period
3627 TRP chi1 N CA CB CG 180.000 . 15.000 3
3628 TRP chi2 CA CB CG CD1 90.000 0 20.000 2
3629 TRP CONST_01 CB CG CD1 NE1 180.000 . 0.000 0
3630 TRP CONST_02 CG CD1 NE1 CE2 0.000 . 0.000 0
3631 TRP CONST_03 CD1 NE1 CE2 CD2 0.000 . 0.000 0
3632 TRP CONST_04 NE1 CE2 CD2 CE3 180.000 . 0.000 0
3633 TRP CONST_05 CE2 CD2 CE3 CZ3 0.000 . 0.000 0
3634 TRP CONST_06 CD2 CE3 CZ3 CH2 0.000 . 0.000 0
3635 TRP CONST_07 CE3 CZ3 CH2 CZ2 0.000 . 0.000 0
3636 TRP CONST_08 CZ3 CH2 CZ2 CE2 0.000 . 0.000 0
3637 TRP CONST_09 CE2 CD2 CG CB 180.000 . 0.000 0
3638 TRP CONST_10 CE3 CD2 CG CB 0.000 . 0.000 0
3639 TRP CONST_11 HD1 CD1 CG CB 0.000 . 5.000 0
3640 TRP CONST_12 CZ2 CE2 CD2 CG 180.000 . 0.000 0
3641 TRP CONST_13 HE3 CE3 CD2 CG 0.000 . 5.000 0
3642 TRP CONST_14 HE1 NE1 CD1 CG 180.000 . 5.000 0
3643 TRP CONST_15 HZ2 CZ2 CE2 CD2 180.000 . 5.000 0
3644 TRP CONST_16 HZ3 CZ3 CE3 CD2 180.000 . 5.000 0
3645 TRP CONST_17 HH2 CH2 CZ3 CE3 180.000 . 5.000 0
3646
3647loop_
3648 _chem_comp_chir.comp_id
3649 _chem_comp_chir.id
3650 _chem_comp_chir.atom_id_centre
3651 _chem_comp_chir.atom_id_1
3652 _chem_comp_chir.atom_id_2
3653 _chem_comp_chir.atom_id_3
3654 _chem_comp_chir.volume_sign
3655 TRP chir_01 CA N CB C negativ
3656
3657loop_
3658 _chem_comp_plane_atom.comp_id
3659 _chem_comp_plane_atom.plane_id
3660 _chem_comp_plane_atom.atom_id
3661 _chem_comp_plane_atom.dist_esd
3662 TRP plan CB 0.020
3663 TRP plan CG 0.020
3664 TRP plan CD1 0.020
3665 TRP plan NE1 0.020
3666 TRP plan CD2 0.020
3667 TRP plan CE2 0.020
3668 TRP plan CZ2 0.020
3669 TRP plan CH2 0.020
3670 TRP plan CE3 0.020
3671 TRP plan CZ3 0.020
3672 TRP plan HD1 0.020
3673 TRP plan HE1 0.020
3674 TRP plan HH2 0.020
3675 TRP plan HE3 0.020
3676 TRP plan HZ3 0.020
3677 TRP plan HZ2 0.020
3678
3679loop_
3680 _chem_comp_rotamer_info.comp_id
3681 _chem_comp_rotamer_info.phil_str
3682 TRP
3683;
3684tor_ids = chi1 chi2
3685tor_atom_ids = chi1 N CA CB CG
3686tor_atom_ids = chi2 CA CB CG CD1
3687rotamer {
3688 id = p90
3689 frequency = 0.0519
3690 angles = 60.3 87.8
3691}
3692rotamer {
3693 id = p-90
3694 frequency = 0.1038
3695 angles = 61.8 -89.4
3696}
3697rotamer {
3698 id = t60
3699 frequency = 0.1807
3700 angles = -178.7 64.8
3701}
3702rotamer {
3703 id = t-100
3704 frequency = 0.1547
3705 angles = -177.1 -102.6
3706}
3707rotamer {
3708 id = m-90
3709 frequency = 0.0509
3710 angles = -67.8 -89.3
3711}
3712rotamer {
3713 id = m100
3714 frequency = 0.3380
3715 angles = -67.4 97.3
3716}
3717rotamer {
3718 id = m-10
3719 frequency = 0.1172
3720 angles = -68.2 -7.5
3721}
3722;
3723
3724data_comp_ARG
3725loop_
3726 _chem_comp_atom.comp_id
3727 _chem_comp_atom.atom_id
3728 _chem_comp_atom.type_symbol
3729 _chem_comp_atom.type_energy
3730 _chem_comp_atom.partial_charge
3731 ARG N N NH1 -0.204
3732 ARG H H HNH1 0.204
3733 ARG CA C CH1 0.058
3734 ARG HA H HCH1 0.046
3735 ARG CB C CH2 -0.076
3736 ARG HB1 H HCH2 0.038
3737 ARG HB2 H HCH2 0.038
3738 ARG CG C CH2 -0.076
3739 ARG HG1 H HCH2 0.038
3740 ARG HG2 H HCH2 0.038
3741 ARG CD C CH2 -0.020
3742 ARG HD1 H HCH2 0.066
3743 ARG HD2 H HCH2 0.066
3744 ARG NE N NC1 -0.098
3745 ARG HE H HNC1 0.058
3746 ARG CZ C C 0.694
3747 ARG NH1 N NC2 -0.278
3748 ARG HH11 H HNC2 0.334
3749 ARG HH12 H HNC2 0.334
3750 ARG NH2 N NC2 -0.278
3751 ARG HH21 H HNC2 0.334
3752 ARG HH22 H HNC2 0.334
3753 ARG C C C 0.318
3754 ARG O O O -0.422
3755
3756loop_
3757 _chem_comp_tree.comp_id
3758 _chem_comp_tree.atom_id
3759 _chem_comp_tree.atom_back
3760 _chem_comp_tree.atom_forward
3761 _chem_comp_tree.connect_type
3762 ARG N n/a CA START
3763 ARG H N . .
3764 ARG CA N C .
3765 ARG HA CA . .
3766 ARG CB CA CG .
3767 ARG HB1 CB . .
3768 ARG HB2 CB . .
3769 ARG CG CB CD .
3770 ARG HG1 CG . .
3771 ARG HG2 CG . .
3772 ARG CD CG NE .
3773 ARG HD1 CD . .
3774 ARG HD2 CD . .
3775 ARG NE CD CZ .
3776 ARG HE NE . .
3777 ARG CZ NE NH2 .
3778 ARG NH1 CZ HH12 .
3779 ARG HH11 NH1 . .
3780 ARG HH12 NH1 . .
3781 ARG NH2 CZ HH22 .
3782 ARG HH21 NH2 . .
3783 ARG HH22 NH2 . .
3784 ARG C CA . END
3785 ARG O C . .
3786
3787loop_
3788 _chem_comp_bond.comp_id
3789 _chem_comp_bond.atom_id_1
3790 _chem_comp_bond.atom_id_2
3791 _chem_comp_bond.type
3792 _chem_comp_bond.value_dist
3793 _chem_comp_bond.value_dist_esd
3794 _chem_comp_bond.value_dist_neutron
3795 ARG N H coval 0.860 0.020 1.020
3796 ARG N CA coval 1.458 0.019 1.458
3797 ARG CA HA coval 0.970 0.020 1.090
3798 ARG CA CB coval 1.530 0.020 1.530
3799 ARG CB HB1 coval 0.970 0.020 1.090
3800 ARG CB HB2 coval 0.970 0.020 1.090
3801 ARG CB CG coval 1.520 0.030 1.520
3802 ARG CG HG1 coval 0.970 0.020 1.090
3803 ARG CG HG2 coval 0.970 0.020 1.090
3804 ARG CG CD coval 1.520 0.030 1.520
3805 ARG CD HD1 coval 0.970 0.020 1.090
3806 ARG CD HD2 coval 0.970 0.020 1.090
3807 ARG CD NE coval 1.460 0.018 1.460
3808 ARG NE HE coval 0.860 0.020 1.020
3809 ARG NE CZ coval 1.329 0.014 1.329
3810 ARG CZ NH1 coval 1.326 0.018 1.326
3811 ARG NH1 HH11 coval 0.860 0.020 1.020
3812 ARG NH1 HH12 coval 0.860 0.020 1.020
3813 ARG CZ NH2 coval 1.326 0.018 1.326
3814 ARG NH2 HH21 coval 0.860 0.020 1.020
3815 ARG NH2 HH22 coval 0.860 0.020 1.020
3816 ARG CA C coval 1.525 0.021 1.525
3817 ARG C O coval 1.231 0.020 1.231
3818
3819loop_
3820 _chem_comp_angle.comp_id
3821 _chem_comp_angle.atom_id_1
3822 _chem_comp_angle.atom_id_2
3823 _chem_comp_angle.atom_id_3
3824 _chem_comp_angle.value_angle
3825 _chem_comp_angle.value_angle_esd
3826 ARG H N CA 114.000 3.000
3827 ARG HA CA CB 109.000 3.000
3828 ARG CB CA C 110.100 1.900
3829 ARG HA CA C 109.000 3.000
3830 ARG N CA HA 110.000 3.000
3831 ARG N CA CB 110.500 1.700
3832 ARG HB1 CB HB2 110.000 3.000
3833 ARG HB2 CB CG 108.000 3.000
3834 ARG HB1 CB CG 108.000 3.000
3835 ARG CA CB HB1 109.000 3.000
3836 ARG CA CB HB2 109.000 3.000
3837 ARG CA CB CG 114.100 2.000
3838 ARG HG1 CG HG2 110.000 3.000
3839 ARG HG2 CG CD 108.000 3.000
3840 ARG HG1 CG CD 108.000 3.000
3841 ARG CB CG HG1 109.000 3.000
3842 ARG CB CG HG2 109.000 3.000
3843 ARG CB CG CD 111.300 2.300
3844 ARG HD1 CD HD2 110.000 3.000
3845 ARG HD2 CD NE 108.000 3.000
3846 ARG HD1 CD NE 108.000 3.000
3847 ARG CG CD HD1 109.000 3.000
3848 ARG CG CD HD2 109.000 3.000
3849 ARG CG CD NE 112.000 2.200
3850 ARG HE NE CZ 117.900 3.000
3851 ARG CD NE HE 117.900 3.000
3852 ARG CD NE CZ 124.200 1.500
3853 ARG NH1 CZ NH2 119.700 1.800
3854 ARG NE CZ NH1 120.000 1.900
3855 ARG HH11 NH1 HH12 120.000 3.000
3856 ARG CZ NH1 HH11 120.000 3.000
3857 ARG CZ NH1 HH12 120.000 3.000
3858 ARG NE CZ NH2 120.000 1.900
3859 ARG HH21 NH2 HH22 120.000 3.000
3860 ARG CZ NH2 HH21 120.000 3.000
3861 ARG CZ NH2 HH22 120.000 3.000
3862 ARG N CA C 111.000 2.800
3863 ARG CA C O 120.800 1.700
3864
3865loop_
3866 _chem_comp_tor.comp_id
3867 _chem_comp_tor.id
3868 _chem_comp_tor.atom_id_1
3869 _chem_comp_tor.atom_id_2
3870 _chem_comp_tor.atom_id_3
3871 _chem_comp_tor.atom_id_4
3872 _chem_comp_tor.value_angle
3873 _chem_comp_tor.alt_value_angle
3874 _chem_comp_tor.value_angle_esd
3875 _chem_comp_tor.period
3876 ARG chi1 N CA CB CG 60.000 . 15.000 3
3877 ARG chi2 CA CB CG CD 60.000 . 15.000 3
3878 ARG chi3 CB CG CD NE 180.000 . 15.000 3
3879 ARG chi4 CG CD NE CZ 90.000 180.0 15.000 2
3880 ARG chi5 CD NE CZ NH1 0.000 . 10.000 1
3881 ARG hh1 NE CZ NH1 HH12 180.000 . 20.000 2
3882 ARG hh2 NE CZ NH2 HH22 180.000 . 20.000 2
3883
3884loop_
3885 _chem_comp_chir.comp_id
3886 _chem_comp_chir.id
3887 _chem_comp_chir.atom_id_centre
3888 _chem_comp_chir.atom_id_1
3889 _chem_comp_chir.atom_id_2
3890 _chem_comp_chir.atom_id_3
3891 _chem_comp_chir.volume_sign
3892 ARG chir_01 CA N CB C negativ
3893
3894loop_
3895 _chem_comp_plane_atom.comp_id
3896 _chem_comp_plane_atom.plane_id
3897 _chem_comp_plane_atom.atom_id
3898 _chem_comp_plane_atom.dist_esd
3899 ARG plan CD 0.020
3900 ARG plan NE 0.020
3901 ARG plan CZ 0.020
3902 ARG plan NH1 0.020
3903 ARG plan NH2 0.020
3904 ARG plan HH11 0.020
3905 ARG plan HH12 0.020
3906 ARG plan HH21 0.020
3907 ARG plan HH22 0.020
3908
3909loop_
3910 _chem_comp_rotamer_info.comp_id
3911 _chem_comp_rotamer_info.phil_str
3912 ARG
3913;
3914tor_ids = chi1 chi2 chi3 chi4 hh1 hh2
3915tor_atom_ids = chi1 N CA CB CG
3916tor_atom_ids = chi2 CA CB CG CD
3917tor_atom_ids = chi3 CB CG CD NE
3918tor_atom_ids = chi4 CG CD NE CZ
3919rotamer {
3920 id = pmt170
3921 frequency_annotation = "<1%"
3922 frequency = 0.0009
3923 angles = 74.0 -79.0 -169.4 -169.4 180 180
3924}
3925rotamer {
3926 id = pmm-80
3927 frequency_annotation = "<1%"
3928 frequency = 0.0004
3929 angles = 73.6 -76.0 -56.8 -81.3 180 180
3930}
3931rotamer {
3932 id = pmt-80
3933 frequency_annotation = "<1%"
3934 frequency = 0.0006
3935 angles = 81.2 -68.1 -176.9 -84.1 180 180
3936}
3937rotamer {
3938 id = ptm160
3939 frequency = 0.0109
3940 angles = 63.5 -179.1 -67.1 165.3 180 180
3941}
3942rotamer {
3943 id = ptp-170
3944 frequency_annotation = "<1%"
3945 frequency = 0.0083
3946 angles = 67.4 -175.6 68.2 -172.3 180 180
3947}
3948rotamer {
3949 id = ptt90
3950 frequency = 0.0176
3951 angles = 64.9 178.8 176.6 87.6 180 180
3952}
3953rotamer {
3954 id = ppp80
3955 frequency_annotation = "<1%"
3956 frequency = 0.0002
3957 angles = 62.2 86.6 57.2 79.7 180 180
3958}
3959rotamer {
3960 id = pmm150
3961 frequency_annotation = "<1%"
3962 frequency = 0.0003
3963 angles = 75.6 -75.4 -65.0 152.0 180 180
3964}
3965rotamer {
3966 id = ptm-80
3967 frequency_annotation = "<1%"
3968 frequency = 0.0047
3969 angles = 65.4 -178.5 -66.0 -84.5 180 180
3970}
3971rotamer {
3972 id = ptp90
3973 frequency_annotation = "<1%"
3974 frequency = 0.0048
3975 angles = 65.2 178.8 64.0 87.9 180 180
3976}
3977rotamer {
3978 id = ptt-90
3979 frequency = 0.0155
3980 angles = 66.3 -175.1 -176.5 -87.1 180 180
3981}
3982rotamer {
3983 id = ptp-110
3984 frequency_annotation = "<1%"
3985 frequency = 0.0017
3986 angles = 67.6 -179.7 64.8 -108.3 180 180
3987}
3988rotamer {
3989 id = pmt100
3990 frequency_annotation = "<1%"
3991 frequency = 0.0001
3992 angles = 70.2 -90.5 -174.2 97.8 180 180
3993}
3994rotamer {
3995 id = ppt170
3996 frequency_annotation = "<1%"
3997 frequency = 0.0013
3998 angles = 59.1 87.6 173.5 173.4 180 180
3999}
4000rotamer {
4001 id = ptt180
4002 frequency = 0.0175
4003 angles = 65.3 -177.5 -179.8 179.2 180 180
4004}
4005rotamer {
4006 id = ppp-140
4007 frequency_annotation = "<1%"
4008 frequency = 0.0001
4009 angles = 58.4 91.8 62.3 -143.5 180 180
4010}
4011rotamer {
4012 id = ppt-90
4013 frequency_annotation = "<1%"
4014 frequency = 0.0003
4015 angles = 61.8 90.2 177.7 -92.2 180 180
4016}
4017rotamer {
4018 id = ppt90
4019 frequency_annotation = "<1%"
4020 frequency = 0.0004
4021 angles = 63.5 99.3 -179.9 87.3 180 180
4022}
4023rotamer {
4024 id = ttp-170
4025 frequency = 0.0326
4026 angles = -175.4 179.4 66.9 -171.0 180 180
4027}
4028rotamer {
4029 id = ttp-110
4030 frequency = 0.0136
4031 angles = -174.7 177.2 64.6 -113.5 180 180
4032}
4033rotamer {
4034 id = ttt-90
4035 frequency = 0.0296
4036 angles = -176.8 177.8 -178.3 -89.6 180 180
4037}
4038rotamer {
4039 id = tpm-80
4040 frequency_annotation = "<1%"
4041 frequency = 0.0004
4042 angles = -177.3 78.5 -80.4 -79.8 180 180
4043}
4044rotamer {
4045 id = tpp80
4046 frequency_annotation = "<1%"
4047 frequency = 0.0079
4048 angles = -177.8 65.2 59.8 84.2 180 180
4049}
4050rotamer {
4051 id = ttt90
4052 frequency = 0.0225
4053 angles = -176.2 176.1 176.5 86.7 180 180
4054}
4055rotamer {
4056 id = ttt180
4057 frequency = 0.0506
4058 angles = -176.2 176.5 178.5 179.2 180 180
4059}
4060rotamer {
4061 id = tpt-90
4062 frequency_annotation = "<1%"
4063 frequency = 0.0077
4064 angles = 179.3 67.1 -179.7 -89.4 180 180
4065}
4066rotamer {
4067 id = tmm-80
4068 frequency_annotation = "<1%"
4069 frequency = 0.0016
4070 angles = -174.3 -86.4 -56.4 -82.1 180 180
4071}
4072rotamer {
4073 id = tmt170
4074 frequency_annotation = "<1%"
4075 frequency = 0.0023
4076 angles = -173.9 -91.3 -173.5 -171.0 180 180
4077}
4078rotamer {
4079 id = tpt170
4080 frequency = 0.0180
4081 angles = -178.8 66.3 178.0 171.4 180 180
4082}
4083rotamer {
4084 id = tpm170
4085 frequency_annotation = "<1%"
4086 frequency = 0.0024
4087 angles = 178.3 70.4 -85.3 171.7 180 180
4088}
4089rotamer {
4090 id = tpt90
4091 frequency = 0.0142
4092 angles = 178.9 65.7 178.6 86.3 180 180
4093}
4094rotamer {
4095 id = ttp80
4096 frequency = 0.0411
4097 angles = -177.4 179.6 63.0 82.9 180 180
4098}
4099rotamer {
4100 id = ttm-80
4101 frequency = 0.0323
4102 angles = -174.1 179.3 -64.7 -84.5 180 180
4103}
4104rotamer {
4105 id = ttm170
4106 frequency = 0.0284
4107 angles = -177.3 176.9 -67.8 171.2 180 180
4108}
4109rotamer {
4110 id = tmt90
4111 frequency_annotation = "<1%"
4112 frequency = 0.0005
4113 angles = -178.4 -93.6 -177.9 87.0 180 180
4114}
4115rotamer {
4116 id = ttm110
4117 frequency = 0.0156
4118 angles = -175.3 178.6 -64.3 112.8 180 180
4119}
4120rotamer {
4121 id = tmt-80
4122 frequency_annotation = "<1%"
4123 frequency = 0.0013
4124 angles = -174.4 -92.9 -177.8 -85.0 180 180
4125}
4126rotamer {
4127 id = tmm160
4128 frequency_annotation = "<1%"
4129 frequency = 0.0020
4130 angles = -172.2 -90.1 -61.3 163.8 180 180
4131}
4132rotamer {
4133 id = tpp-160
4134 frequency = 0.0106
4135 angles = 178.9 65.6 65.3 -167.7 180 180
4136}
4137rotamer {
4138 id = mtp180
4139 frequency = 0.0539
4140 angles = -66.4 179.0 66.4 -171.6 180 180
4141}
4142rotamer {
4143 id = mpt180
4144 frequency_annotation = "<1%"
4145 frequency = 0.0053
4146 angles = -84.6 69.3 173.6 174.4 180 180
4147}
4148rotamer {
4149 id = mtt90
4150 frequency = 0.0530
4151 angles = -67.7 179.9 178.9 90.6 180 180
4152}
4153rotamer {
4154 id = mpp-170
4155 frequency_annotation = "<1%"
4156 frequency = 0.0013
4157 angles = -78.9 81.7 65.1 -166.9 180 180
4158}
4159rotamer {
4160 id = mtm110
4161 frequency = 0.0169
4162 angles = -68.1 -177.0 -68.9 112.9 180 180
4163}
4164rotamer {
4165 id = mpt90
4166 frequency_annotation = "<1%"
4167 frequency = 0.0011
4168 angles = -76.1 84.7 170.2 93.4 180 180
4169}
4170rotamer {
4171 id = mtp85
4172 frequency = 0.0401
4173 angles = -66.3 177.8 64.6 87.7 180 180
4174}
4175rotamer {
4176 id = mmm160
4177 frequency = 0.0207
4178 angles = -61.8 -66.2 -64.2 163.2 180 180
4179}
4180rotamer {
4181 id = mmm-85
4182 frequency = 0.0219
4183 angles = -63.5 -67.6 -60.7 -86.2 180 180
4184}
4185rotamer {
4186 id = mmt90
4187 frequency = 0.0123
4188 angles = -60.7 -68.4 179.4 90.0 180 180
4189}
4190rotamer {
4191 id = mmp80
4192 frequency_annotation = "<1%"
4193 frequency = 0.0036
4194 angles = -62.5 -75.1 74.4 77.8 180 180
4195}
4196rotamer {
4197 id = mtm180
4198 frequency = 0.0518
4199 angles = -66.4 179.0 -67.4 172.9 180 180
4200}
4201rotamer {
4202 id = mmt-90
4203 frequency = 0.0307
4204 angles = -63.8 -69.0 -175.2 -91.0 180 180
4205}
4206rotamer {
4207 id = mtp-110
4208 frequency = 0.0104
4209 angles = -65.1 179.1 66.4 -109.6 180 180
4210}
4211rotamer {
4212 id = mpt-90
4213 frequency_annotation = "<1%"
4214 frequency = 0.0019
4215 angles = -78.8 74.7 177.7 -87.8 180 180
4216}
4217rotamer {
4218 id = mpp80
4219 frequency_annotation = "<1%"
4220 frequency = 0.0011
4221 angles = -76.7 81.9 58.0 84.6 180 180
4222}
4223rotamer {
4224 id = mmp-170
4225 frequency_annotation = "<1%"
4226 frequency = 0.0026
4227 angles = -64.1 -65.5 85.9 -167.0 180 180
4228}
4229rotamer {
4230 id = mmt180
4231 frequency = 0.0260
4232 angles = -61.9 -68.4 -177.0 -176.3 180 180
4233}
4234rotamer {
4235 id = mtt-85
4236 frequency = 0.0612
4237 angles = -67.0 -178.6 -176.2 -88.8 180 180
4238}
4239rotamer {
4240 id = mtm-85
4241 frequency = 0.0612
4242 angles = -68.3 -171.7 -63.9 -88.1 180 180
4243}
4244rotamer {
4245 id = mtt180
4246 frequency = 0.0994
4247 angles = -67.4 179.9 -179.1 177.1 180 180
4248}
4249;
4250
4251data_comp_GLY
4252loop_
4253 _chem_comp_atom.comp_id
4254 _chem_comp_atom.atom_id
4255 _chem_comp_atom.type_symbol
4256 _chem_comp_atom.type_energy
4257 _chem_comp_atom.partial_charge
4258 GLY N N NH1 -0.204
4259 GLY H H HNH1 0.204
4260 GLY CA C CH2 0.002
4261 GLY HA1 H HCH2 0.051
4262 GLY HA2 H HCH2 0.051
4263 GLY C C C 0.318
4264 GLY O O O -0.422
4265
4266loop_
4267 _chem_comp_tree.comp_id
4268 _chem_comp_tree.atom_id
4269 _chem_comp_tree.atom_back
4270 _chem_comp_tree.atom_forward
4271 _chem_comp_tree.connect_type
4272 GLY N n/a CA START
4273 GLY H N . .
4274 GLY CA N C .
4275 GLY HA1 CA . .
4276 GLY HA2 CA . .
4277 GLY C CA . END
4278 GLY O C . .
4279
4280loop_
4281 _chem_comp_bond.comp_id
4282 _chem_comp_bond.atom_id_1
4283 _chem_comp_bond.atom_id_2
4284 _chem_comp_bond.type
4285 _chem_comp_bond.value_dist
4286 _chem_comp_bond.value_dist_esd
4287 _chem_comp_bond.value_dist_neutron
4288 GLY N H coval 0.860 0.020 1.020
4289 GLY N CA coval 1.451 0.016 1.451
4290 GLY CA HA1 coval 0.970 0.020 1.090
4291 GLY CA HA2 coval 0.970 0.020 1.090
4292 GLY CA C coval 1.516 0.018 1.516
4293 GLY C O coval 1.231 0.020 1.231
4294
4295loop_
4296 _chem_comp_angle.comp_id
4297 _chem_comp_angle.atom_id_1
4298 _chem_comp_angle.atom_id_2
4299 _chem_comp_angle.atom_id_3
4300 _chem_comp_angle.value_angle
4301 _chem_comp_angle.value_angle_esd
4302 GLY H N CA 114.000 3.000
4303 GLY HA1 CA HA2 109.000 3.000
4304 GLY HA2 CA C 109.000 3.000
4305 GLY HA1 CA C 109.000 3.000
4306 GLY N CA HA1 110.000 3.000
4307 GLY N CA HA2 110.000 3.000
4308 GLY N CA C 113.300 2.900
4309 GLY CA C O 120.800 2.100
4310
4311data_comp_THR
4312loop_
4313 _chem_comp_atom.comp_id
4314 _chem_comp_atom.atom_id
4315 _chem_comp_atom.type_symbol
4316 _chem_comp_atom.type_energy
4317 _chem_comp_atom.partial_charge
4318 THR N N NH1 -0.204
4319 THR H H HNH1 0.204
4320 THR CA C CH1 0.058
4321 THR HA H HCH1 0.046
4322 THR CB C CH1 0.089
4323 THR HB H HCH1 0.050
4324 THR OG1 O OH1 -0.441
4325 THR HG1 H HOH1 0.302
4326 THR CG2 C CH3 -0.120
4327 THR HG21 H HCH3 0.040
4328 THR HG22 H HCH3 0.040
4329 THR HG23 H HCH3 0.040
4330 THR C C C 0.318
4331 THR O O O -0.422
4332
4333loop_
4334 _chem_comp_tree.comp_id
4335 _chem_comp_tree.atom_id
4336 _chem_comp_tree.atom_back
4337 _chem_comp_tree.atom_forward
4338 _chem_comp_tree.connect_type
4339 THR N n/a CA START
4340 THR H N . .
4341 THR CA N C .
4342 THR HA CA . .
4343 THR CB CA CG2 .
4344 THR HB CB . .
4345 THR OG1 CB HG1 .
4346 THR HG1 OG1 . .
4347 THR CG2 CB HG23 .
4348 THR HG21 CG2 . .
4349 THR HG22 CG2 . .
4350 THR HG23 CG2 . .
4351 THR C CA . END
4352 THR O C . .
4353
4354loop_
4355 _chem_comp_bond.comp_id
4356 _chem_comp_bond.atom_id_1
4357 _chem_comp_bond.atom_id_2
4358 _chem_comp_bond.type
4359 _chem_comp_bond.value_dist
4360 _chem_comp_bond.value_dist_esd
4361 _chem_comp_bond.value_dist_neutron
4362 THR N H coval 0.860 0.020 1.020
4363 THR N CA coval 1.458 0.019 1.458
4364 THR CA HA coval 0.970 0.020 1.090
4365 THR CA CB coval 1.540 0.027 1.540
4366 THR CB HB coval 0.970 0.020 1.090
4367 THR CB OG1 coval 1.433 0.016 1.433
4368 THR OG1 HG1 coval 0.840 0.020 0.980
4369 THR CB CG2 coval 1.521 0.033 1.521
4370 THR CG2 HG21 coval 0.970 0.020 1.090
4371 THR CG2 HG22 coval 0.970 0.020 1.090
4372 THR CG2 HG23 coval 0.970 0.020 1.090
4373 THR CA C coval 1.525 0.021 1.525
4374 THR C O coval 1.231 0.020 1.231
4375
4376loop_
4377 _chem_comp_angle.comp_id
4378 _chem_comp_angle.atom_id_1
4379 _chem_comp_angle.atom_id_2
4380 _chem_comp_angle.atom_id_3
4381 _chem_comp_angle.value_angle
4382 _chem_comp_angle.value_angle_esd
4383 THR H N CA 114.000 3.000
4384 THR HA CA CB 109.000 3.000
4385 THR CB CA C 109.100 2.200
4386 THR HA CA C 109.000 3.000
4387 THR N CA HA 110.000 3.000
4388 THR N CA CB 111.500 1.700
4389 THR HB CB OG1 109.000 3.000
4390 THR OG1 CB CG2 109.300 2.000
4391 THR HB CB CG2 108.000 3.000
4392 THR CA CB HB 109.000 3.000
4393 THR CA CB OG1 109.600 1.500
4394 THR CB OG1 HG1 110.000 3.000
4395 THR CA CB CG2 110.500 1.700
4396 THR HG21 CG2 HG22 109.000 3.000
4397 THR HG22 CG2 HG23 109.000 3.000
4398 THR HG21 CG2 HG23 109.000 3.000
4399 THR CB CG2 HG21 110.000 3.000
4400 THR CB CG2 HG22 110.000 3.000
4401 THR CB CG2 HG23 110.000 3.000
4402 THR N CA C 111.000 2.800
4403 THR CA C O 120.800 1.700
4404
4405loop_
4406 _chem_comp_tor.comp_id
4407 _chem_comp_tor.id
4408 _chem_comp_tor.atom_id_1
4409 _chem_comp_tor.atom_id_2
4410 _chem_comp_tor.atom_id_3
4411 _chem_comp_tor.atom_id_4
4412 _chem_comp_tor.value_angle
4413 _chem_comp_tor.value_angle_esd
4414 _chem_comp_tor.period
4415 THR chi1 N CA CB OG1 180.000 15.000 3
4416 THR hh1 CA CB OG1 HG1 180.000 30.000 3
4417 THR hh2 CA CB CG2 HG23 60.000 30.000 3
4418
4419loop_
4420 _chem_comp_chir.comp_id
4421 _chem_comp_chir.id
4422 _chem_comp_chir.atom_id_centre
4423 _chem_comp_chir.atom_id_1
4424 _chem_comp_chir.atom_id_2
4425 _chem_comp_chir.atom_id_3
4426 _chem_comp_chir.volume_sign
4427 THR chir_01 CA N CB C negativ
4428 THR chir_02 CB CA OG1 CG2 positiv
4429
4430loop_
4431 _chem_comp_rotamer_info.comp_id
4432 _chem_comp_rotamer_info.phil_str
4433 THR
4434;
4435tor_ids = chi1 hh1 hh2
4436tor_atom_ids = chi1 N CA CB OG1
4437rotamer {
4438 id = p
4439 frequency = 0.4812
4440 angles = 61.4 180 60
4441}
4442rotamer {
4443 id = t
4444 frequency = 0.0696
4445 angles = -172.7 180 60
4446}
4447rotamer {
4448 id = m
4449 frequency = 0.4461
4450 angles = -60.1 180 60
4451}
4452;
4453
4454data_comp_VAL
4455loop_
4456 _chem_comp_atom.comp_id
4457 _chem_comp_atom.atom_id
4458 _chem_comp_atom.type_symbol
4459 _chem_comp_atom.type_energy
4460 _chem_comp_atom.partial_charge
4461 VAL N N NH1 -0.204
4462 VAL H H HNH1 0.204
4463 VAL CA C CH1 0.058
4464 VAL HA H HCH1 0.046
4465 VAL CB C CH1 -0.038
4466 VAL HB H HCH1 0.038
4467 VAL CG1 C CH3 -0.114
4468 VAL HG11 H HCH3 0.038
4469 VAL HG12 H HCH3 0.038
4470 VAL HG13 H HCH3 0.038
4471 VAL CG2 C CH3 -0.114
4472 VAL HG21 H HCH3 0.038
4473 VAL HG22 H HCH3 0.038
4474 VAL HG23 H HCH3 0.038
4475 VAL C C C 0.318
4476 VAL O O O -0.422
4477
4478loop_
4479 _chem_comp_tree.comp_id
4480 _chem_comp_tree.atom_id
4481 _chem_comp_tree.atom_back
4482 _chem_comp_tree.atom_forward
4483 _chem_comp_tree.connect_type
4484 VAL N n/a CA START
4485 VAL H N . .
4486 VAL CA N C .
4487 VAL HA CA . .
4488 VAL CB CA CG2 .
4489 VAL HB CB . .
4490 VAL CG1 CB HG13 .
4491 VAL HG11 CG1 . .
4492 VAL HG12 CG1 . .
4493 VAL HG13 CG1 . .
4494 VAL CG2 CB HG23 .
4495 VAL HG21 CG2 . .
4496 VAL HG22 CG2 . .
4497 VAL HG23 CG2 . .
4498 VAL C CA . END
4499 VAL O C . .
4500
4501loop_
4502 _chem_comp_bond.comp_id
4503 _chem_comp_bond.atom_id_1
4504 _chem_comp_bond.atom_id_2
4505 _chem_comp_bond.type
4506 _chem_comp_bond.value_dist
4507 _chem_comp_bond.value_dist_esd
4508 _chem_comp_bond.value_dist_neutron
4509 VAL N H coval 0.860 0.020 1.020
4510 VAL N CA coval 1.458 0.019 1.458
4511 VAL CA HA coval 0.970 0.020 1.090
4512 VAL CA CB coval 1.540 0.027 1.540
4513 VAL CB HB coval 0.970 0.020 1.090
4514 VAL CB CG1 coval 1.521 0.033 1.521
4515 VAL CG1 HG11 coval 0.970 0.020 1.090
4516 VAL CG1 HG12 coval 0.970 0.020 1.090
4517 VAL CG1 HG13 coval 0.970 0.020 1.090
4518 VAL CB CG2 coval 1.521 0.033 1.521
4519 VAL CG2 HG21 coval 0.970 0.020 1.090
4520 VAL CG2 HG22 coval 0.970 0.020 1.090
4521 VAL CG2 HG23 coval 0.970 0.020 1.090
4522 VAL CA C coval 1.525 0.021 1.525
4523 VAL C O coval 1.231 0.020 1.231
4524
4525loop_
4526 _chem_comp_angle.comp_id
4527 _chem_comp_angle.atom_id_1
4528 _chem_comp_angle.atom_id_2
4529 _chem_comp_angle.atom_id_3
4530 _chem_comp_angle.value_angle
4531 _chem_comp_angle.value_angle_esd
4532 VAL H N CA 114.000 3.000
4533 VAL HA CA CB 109.000 3.000
4534 VAL CB CA C 111.400 1.900
4535 VAL HA CA C 109.000 3.000
4536 VAL N CA HA 110.000 3.000
4537 VAL N CA CB 111.500 1.700
4538 VAL HB CB CG1 108.000 3.000
4539 VAL CG1 CB CG2 110.800 2.200
4540 VAL HB CB CG2 108.000 3.000
4541 VAL CA CB HB 109.000 3.000
4542 VAL CA CB CG1 110.400 1.700
4543 VAL HG11 CG1 HG12 110.000 3.000
4544 VAL HG12 CG1 HG13 110.000 3.000
4545 VAL HG11 CG1 HG13 110.000 3.000
4546 VAL CB CG1 HG11 109.000 3.000
4547 VAL CB CG1 HG12 109.000 3.000
4548 VAL CB CG1 HG13 109.000 3.000
4549 VAL CA CB CG2 110.400 1.700
4550 VAL HG21 CG2 HG22 110.000 3.000
4551 VAL HG22 CG2 HG23 110.000 3.000
4552 VAL HG21 CG2 HG23 110.000 3.000
4553 VAL CB CG2 HG21 109.000 3.000
4554 VAL CB CG2 HG22 109.000 3.000
4555 VAL CB CG2 HG23 109.000 3.000
4556 VAL N CA C 111.000 2.800
4557 VAL CA C O 120.800 1.700
4558
4559loop_
4560 _chem_comp_tor.comp_id
4561 _chem_comp_tor.id
4562 _chem_comp_tor.atom_id_1
4563 _chem_comp_tor.atom_id_2
4564 _chem_comp_tor.atom_id_3
4565 _chem_comp_tor.atom_id_4
4566 _chem_comp_tor.value_angle
4567 _chem_comp_tor.value_angle_esd
4568 _chem_comp_tor.period
4569 VAL chi1 N CA CB CG1 180.000 15.000 3
4570 VAL hh1 CA CB CG1 HG13 60.000 30.000 2
4571 VAL hh2 CA CB CG2 HG23 60.000 30.000 2
4572
4573loop_
4574 _chem_comp_chir.comp_id
4575 _chem_comp_chir.id
4576 _chem_comp_chir.atom_id_centre
4577 _chem_comp_chir.atom_id_1
4578 _chem_comp_chir.atom_id_2
4579 _chem_comp_chir.atom_id_3
4580 _chem_comp_chir.volume_sign
4581 VAL chir_01 CA N CB C negativ
4582 VAL chir_02 CB CA CG1 CG2 negativ
4583
4584loop_
4585 _chem_comp_rotamer_info.comp_id
4586 _chem_comp_rotamer_info.phil_str
4587 VAL
4588;
4589tor_ids = chi1 hh1 hh2
4590tor_atom_ids = chi1 N CA CB CG1
4591rotamer {
4592 id = p
4593 frequency = 0.0619
4594 angles = 64.9 60 60
4595}
4596rotamer {
4597 id = t
4598 frequency = 0.7560
4599 angles = 175.7 60 60
4600}
4601rotamer {
4602 id = m
4603 frequency = 0.1791
4604 angles = -61.9 60 60
4605}
4606;
4607
4608data_comp_ILE
4609loop_
4610 _chem_comp_atom.comp_id
4611 _chem_comp_atom.atom_id
4612 _chem_comp_atom.type_symbol
4613 _chem_comp_atom.type_energy
4614 _chem_comp_atom.partial_charge
4615 ILE N N NH1 -0.204
4616 ILE H H HNH1 0.204
4617 ILE CA C CH1 0.058
4618 ILE HA H HCH1 0.046
4619 ILE CB C CH1 -0.038
4620 ILE HB H HCH1 0.038
4621 ILE CG1 C CH2 -0.076
4622 ILE HG11 H HCH2 0.038
4623 ILE HG12 H HCH2 0.038
4624 ILE CD1 C CH3 -0.114
4625 ILE HD11 H HCH3 0.038
4626 ILE HD12 H HCH3 0.038
4627 ILE HD13 H HCH3 0.038
4628 ILE CG2 C CH3 -0.114
4629 ILE HG21 H HCH3 0.038
4630 ILE HG22 H HCH3 0.038
4631 ILE HG23 H HCH3 0.038
4632 ILE C C C 0.318
4633 ILE O O O -0.422
4634
4635loop_
4636 _chem_comp_tree.comp_id
4637 _chem_comp_tree.atom_id
4638 _chem_comp_tree.atom_back
4639 _chem_comp_tree.atom_forward
4640 _chem_comp_tree.connect_type
4641 ILE N n/a CA START
4642 ILE H N . .
4643 ILE CA N C .
4644 ILE HA CA . .
4645 ILE CB CA CG2 .
4646 ILE HB CB . .
4647 ILE CG1 CB CD1 .
4648 ILE HG11 CG1 . .
4649 ILE HG12 CG1 . .
4650 ILE CD1 CG1 HD13 .
4651 ILE HD11 CD1 . .
4652 ILE HD12 CD1 . .
4653 ILE HD13 CD1 . .
4654 ILE CG2 CB HG23 .
4655 ILE HG21 CG2 . .
4656 ILE HG22 CG2 . .
4657 ILE HG23 CG2 . .
4658 ILE C CA . END
4659 ILE O C . .
4660
4661loop_
4662 _chem_comp_bond.comp_id
4663 _chem_comp_bond.atom_id_1
4664 _chem_comp_bond.atom_id_2
4665 _chem_comp_bond.type
4666 _chem_comp_bond.value_dist
4667 _chem_comp_bond.value_dist_esd
4668 _chem_comp_bond.value_dist_neutron
4669 ILE N H coval 0.860 0.020 1.020
4670 ILE N CA coval 1.458 0.019 1.458
4671 ILE CA HA coval 0.970 0.020 1.090
4672 ILE CA CB coval 1.540 0.027 1.540
4673 ILE CB HB coval 0.970 0.020 1.090
4674 ILE CB CG1 coval 1.530 0.020 1.530
4675 ILE CG1 HG11 coval 0.970 0.020 1.090
4676 ILE CG1 HG12 coval 0.970 0.020 1.090
4677 ILE CG1 CD1 coval 1.513 0.039 1.513
4678 ILE CD1 HD11 coval 0.970 0.020 1.090
4679 ILE CD1 HD12 coval 0.970 0.020 1.090
4680 ILE CD1 HD13 coval 0.970 0.020 1.090
4681 ILE CB CG2 coval 1.521 0.033 1.521
4682 ILE CG2 HG21 coval 0.970 0.020 1.090
4683 ILE CG2 HG22 coval 0.970 0.020 1.090
4684 ILE CG2 HG23 coval 0.970 0.020 1.090
4685 ILE CA C coval 1.525 0.021 1.525
4686 ILE C O coval 1.231 0.020 1.231
4687
4688loop_
4689 _chem_comp_angle.comp_id
4690 _chem_comp_angle.atom_id_1
4691 _chem_comp_angle.atom_id_2
4692 _chem_comp_angle.atom_id_3
4693 _chem_comp_angle.value_angle
4694 _chem_comp_angle.value_angle_esd
4695 ILE H N CA 114.000 3.000
4696 ILE HA CA CB 109.000 3.000
4697 ILE CB CA C 111.600 2.000
4698 ILE HA CA C 109.000 3.000
4699 ILE N CA HA 110.000 3.000
4700 ILE N CA CB 111.500 1.700
4701 ILE HB CB CG1 109.000 3.000
4702 ILE CG1 CB CG2 110.700 3.000
4703 ILE HB CB CG2 109.000 3.000
4704 ILE CA CB HB 109.000 3.000
4705 ILE CA CB CG1 110.400 1.700
4706 ILE HG11 CG1 HG12 110.000 3.000
4707 ILE HG12 CG1 CD1 108.000 3.000
4708 ILE HG11 CG1 CD1 108.000 3.000
4709 ILE CB CG1 HG11 109.000 3.000
4710 ILE CB CG1 HG12 109.000 3.000
4711 ILE CB CG1 CD1 113.800 2.100
4712 ILE HD11 CD1 HD12 110.000 3.000
4713 ILE HD12 CD1 HD13 110.000 3.000
4714 ILE HD11 CD1 HD13 110.000 3.000
4715 ILE CG1 CD1 HD11 109.000 3.000
4716 ILE CG1 CD1 HD12 109.000 3.000
4717 ILE CG1 CD1 HD13 109.000 3.000
4718 ILE CA CB CG2 110.500 1.700
4719 ILE HG21 CG2 HG22 110.000 3.000
4720 ILE HG22 CG2 HG23 110.000 3.000
4721 ILE HG21 CG2 HG23 110.000 3.000
4722 ILE CB CG2 HG21 109.000 3.000
4723 ILE CB CG2 HG22 109.000 3.000
4724 ILE CB CG2 HG23 109.000 3.000
4725 ILE N CA C 111.000 2.800
4726 ILE CA C O 120.800 1.700
4727
4728loop_
4729 _chem_comp_tor.comp_id
4730 _chem_comp_tor.id
4731 _chem_comp_tor.atom_id_1
4732 _chem_comp_tor.atom_id_2
4733 _chem_comp_tor.atom_id_3
4734 _chem_comp_tor.atom_id_4
4735 _chem_comp_tor.value_angle
4736 _chem_comp_tor.value_angle_esd
4737 _chem_comp_tor.period
4738 ILE chi1 N CA CB CG1 180.000 15.000 3
4739 ILE chi2 CA CB CG1 CD1 180.000 15.000 3
4740 ILE hh1 CB CG1 CD1 HD13 60.000 30.000 3
4741 ILE hh2 CA CB CG2 HG23 60.000 30.000 3
4742
4743loop_
4744 _chem_comp_chir.comp_id
4745 _chem_comp_chir.id
4746 _chem_comp_chir.atom_id_centre
4747 _chem_comp_chir.atom_id_1
4748 _chem_comp_chir.atom_id_2
4749 _chem_comp_chir.atom_id_3
4750 _chem_comp_chir.volume_sign
4751 ILE chir_01 CA N CB C negativ
4752 ILE chir_02 CB CA CG1 CG2 positiv
4753
4754loop_
4755 _chem_comp_rotamer_info.comp_id
4756 _chem_comp_rotamer_info.phil_str
4757 ILE
4758;
4759tor_ids = chi1 chi2 hh1 hh2
4760tor_atom_ids = chi1 N CA CB CG1
4761tor_atom_ids = chi2 CA CB CG1 CD1
4762rotamer {
4763 id = pp
4764 frequency_annotation = "<1%"
4765 frequency = 0.0035
4766 angles = 57.9 84.3 60 60
4767}
4768rotamer {
4769 id = pt
4770 frequency = 0.1230
4771 angles = 62.1 170.3 60 60
4772}
4773rotamer {
4774 id = tt
4775 frequency = 0.0580
4776 angles = -169.6 166.6 60 60
4777}
4778rotamer {
4779 id = tp
4780 frequency = 0.0263
4781 angles = -167.3 65.8 60 60
4782}
4783rotamer {
4784 id = mm
4785 frequency = 0.1571
4786 angles = -59.0 -61.1 60 60
4787}
4788rotamer {
4789 id = mt
4790 frequency = 0.6203
4791 angles = -63.0 169.2 60 60
4792}
4793rotamer {
4794 id = mp
4795 frequency_annotation = "<1%"
4796 frequency = 0.0087
4797 angles = -62.7 88.7 60 60
4798}
4799;
4800
4801data_comp_SER
4802loop_
4803 _chem_comp_atom.comp_id
4804 _chem_comp_atom.atom_id
4805 _chem_comp_atom.type_symbol
4806 _chem_comp_atom.type_energy
4807 _chem_comp_atom.partial_charge
4808 SER N N NH1 -0.204
4809 SER H H HNH1 0.204
4810 SER CA C CH1 0.058
4811 SER HA H HCH1 0.046
4812 SER CB C CH2 -0.040
4813 SER HB1 H HCH2 0.053
4814 SER HB2 H HCH2 0.053
4815 SER OG O OH1 -0.448
4816 SER HG H HOH1 0.302
4817 SER C C C 0.318
4818 SER O O O -0.422
4819
4820loop_
4821 _chem_comp_tree.comp_id
4822 _chem_comp_tree.atom_id
4823 _chem_comp_tree.atom_back
4824 _chem_comp_tree.atom_forward
4825 _chem_comp_tree.connect_type
4826 SER N n/a CA START
4827 SER H N . .
4828 SER CA N C .
4829 SER HA CA . .
4830 SER CB CA OG .
4831 SER HB1 CB . .
4832 SER HB2 CB . .
4833 SER OG CB HG .
4834 SER HG OG . .
4835 SER C CA . END
4836 SER O C . .
4837
4838loop_
4839 _chem_comp_bond.comp_id
4840 _chem_comp_bond.atom_id_1
4841 _chem_comp_bond.atom_id_2
4842 _chem_comp_bond.type
4843 _chem_comp_bond.value_dist
4844 _chem_comp_bond.value_dist_esd
4845 _chem_comp_bond.value_dist_neutron
4846 SER N H coval 0.860 0.020 1.020
4847 SER N CA coval 1.458 0.019 1.458
4848 SER CA HA coval 0.970 0.020 1.090
4849 SER CA CB coval 1.530 0.020 1.530
4850 SER CB HB1 coval 0.970 0.020 1.090
4851 SER CB HB2 coval 0.970 0.020 1.090
4852 SER CB OG coval 1.417 0.020 1.417
4853 SER OG HG coval 0.840 0.020 0.980
4854 SER CA C coval 1.525 0.021 1.525
4855 SER C O coval 1.231 0.020 1.231
4856
4857loop_
4858 _chem_comp_angle.comp_id
4859 _chem_comp_angle.atom_id_1
4860 _chem_comp_angle.atom_id_2
4861 _chem_comp_angle.atom_id_3
4862 _chem_comp_angle.value_angle
4863 _chem_comp_angle.value_angle_esd
4864 SER H N CA 114.000 3.000
4865 SER HA CA CB 109.000 3.000
4866 SER CB CA C 110.100 1.900
4867 SER HA CA C 109.000 3.000
4868 SER N CA HA 110.000 3.000
4869 SER N CA CB 110.500 1.700
4870 SER HB1 CB HB2 110.000 3.000
4871 SER HB2 CB OG 109.000 3.000
4872 SER HB1 CB OG 109.000 3.000
4873 SER CA CB HB1 109.000 3.000
4874 SER CA CB HB2 109.000 3.000
4875 SER CA CB OG 111.100 2.000
4876 SER CB OG HG 110.000 3.000
4877 SER N CA C 111.000 2.800
4878 SER CA C O 120.800 1.700
4879
4880loop_
4881 _chem_comp_tor.comp_id
4882 _chem_comp_tor.id
4883 _chem_comp_tor.atom_id_1
4884 _chem_comp_tor.atom_id_2
4885 _chem_comp_tor.atom_id_3
4886 _chem_comp_tor.atom_id_4
4887 _chem_comp_tor.value_angle
4888 _chem_comp_tor.value_angle_esd
4889 _chem_comp_tor.period
4890 SER chi1 N CA CB OG 180.000 15.000 3
4891 SER hh1 CA CB OG HG 180.000 30.000 3
4892
4893loop_
4894 _chem_comp_chir.comp_id
4895 _chem_comp_chir.id
4896 _chem_comp_chir.atom_id_centre
4897 _chem_comp_chir.atom_id_1
4898 _chem_comp_chir.atom_id_2
4899 _chem_comp_chir.atom_id_3
4900 _chem_comp_chir.volume_sign
4901 SER chir_01 CA N CB C negativ
4902
4903loop_
4904 _chem_comp_rotamer_info.comp_id
4905 _chem_comp_rotamer_info.phil_str
4906 SER
4907;
4908tor_ids = chi1 hh1
4909tor_atom_ids = chi1 N CA CB OG
4910rotamer {
4911 id = p
4912 frequency = 0.4848
4913 angles = 65.9 180
4914}
4915rotamer {
4916 id = t
4917 frequency = 0.2294
4918 angles = 178.6 180
4919}
4920rotamer {
4921 id = m
4922 frequency = 0.2828
4923 angles = -64.0 180
4924}
4925;
4926
4927data_comp_TYR
4928loop_
4929 _chem_comp_atom.comp_id
4930 _chem_comp_atom.atom_id
4931 _chem_comp_atom.type_symbol
4932 _chem_comp_atom.type_energy
4933 _chem_comp_atom.partial_charge
4934 TYR N N NH1 -0.204
4935 TYR H H HNH1 0.204
4936 TYR CA C CH1 0.058
4937 TYR HA H HCH1 0.046
4938 TYR CB C CH2 -0.054
4939 TYR HB1 H HCH2 0.049
4940 TYR HB2 H HCH2 0.049
4941 TYR CG C CR6 -0.044
4942 TYR CD1 C CR16 -0.053
4943 TYR HD1 H HCR6 0.053
4944 TYR CE1 C CR16 -0.099
4945 TYR HE1 H HCR6 0.054
4946 TYR CZ C CR6 0.176
4947 TYR OH O OH1 -0.391
4948 TYR HH H HOH1 0.305
4949 TYR CE2 C CR16 -0.099
4950 TYR HE2 H HCR6 0.054
4951 TYR CD2 C CR16 -0.053
4952 TYR HD2 H HCR6 0.053
4953 TYR C C C 0.318
4954 TYR O O O -0.422
4955
4956loop_
4957 _chem_comp_tree.comp_id
4958 _chem_comp_tree.atom_id
4959 _chem_comp_tree.atom_back
4960 _chem_comp_tree.atom_forward
4961 _chem_comp_tree.connect_type
4962 TYR N n/a CA START
4963 TYR H N . .
4964 TYR CA N C .
4965 TYR HA CA . .
4966 TYR CB CA CG .
4967 TYR HB1 CB . .
4968 TYR HB2 CB . .
4969 TYR CG CB CD1 .
4970 TYR CD1 CG CE1 .
4971 TYR HD1 CD1 . .
4972 TYR CE1 CD1 CZ .
4973 TYR HE1 CE1 . .
4974 TYR CZ CE1 CE2 .
4975 TYR OH CZ HH .
4976 TYR HH OH . .
4977 TYR CE2 CZ CD2 .
4978 TYR HE2 CE2 . .
4979 TYR CD2 CE2 HD2 .
4980 TYR HD2 CD2 . .
4981 TYR C CA . END
4982 TYR O C . .
4983 TYR CD2 CG . ADD
4984
4985loop_
4986 _chem_comp_bond.comp_id
4987 _chem_comp_bond.atom_id_1
4988 _chem_comp_bond.atom_id_2
4989 _chem_comp_bond.type
4990 _chem_comp_bond.value_dist
4991 _chem_comp_bond.value_dist_esd
4992 _chem_comp_bond.value_dist_neutron
4993 TYR N H coval 0.860 0.020 1.020
4994 TYR N CA coval 1.458 0.019 1.458
4995 TYR CA HA coval 0.970 0.020 1.090
4996 TYR CA CB coval 1.530 0.020 1.530
4997 TYR CB HB1 coval 0.970 0.020 1.090
4998 TYR CB HB2 coval 0.970 0.020 1.090
4999 TYR CB CG coval 1.512 0.022 1.512
5000 TYR CG CD2 coval 1.389 0.021 1.389
5001 TYR CG CD1 coval 1.389 0.021 1.389
5002 TYR CD1 HD1 coval 0.930 0.020 1.080
5003 TYR CD1 CE1 coval 1.382 0.030 1.382
5004 TYR CE1 HE1 coval 0.930 0.020 1.080
5005 TYR CE1 CZ coval 1.378 0.024 1.378
5006 TYR CZ OH coval 1.376 0.021 1.376
5007 TYR OH HH coval 0.840 0.020 0.980
5008 TYR CZ CE2 coval 1.378 0.024 1.378
5009 TYR CE2 HE2 coval 0.930 0.020 1.080
5010 TYR CE2 CD2 coval 1.382 0.030 1.382
5011 TYR CD2 HD2 coval 0.930 0.020 1.080
5012 TYR CA C coval 1.525 0.021 1.525
5013 TYR C O coval 1.231 0.020 1.231
5014
5015loop_
5016 _chem_comp_angle.comp_id
5017 _chem_comp_angle.atom_id_1
5018 _chem_comp_angle.atom_id_2
5019 _chem_comp_angle.atom_id_3
5020 _chem_comp_angle.value_angle
5021 _chem_comp_angle.value_angle_esd
5022 TYR H N CA 114.000 3.000
5023 TYR HA CA CB 109.000 3.000
5024 TYR CB CA C 110.100 1.900
5025 TYR HA CA C 109.000 3.000
5026 TYR N CA HA 110.000 3.000
5027 TYR N CA CB 110.500 1.700
5028 TYR HB1 CB HB2 110.000 3.000
5029 TYR HB2 CB CG 108.000 3.000
5030 TYR HB1 CB CG 108.000 3.000
5031 TYR CA CB HB1 109.000 3.000
5032 TYR CA CB HB2 109.000 3.000
5033 TYR CA CB CG 113.900 1.800
5034 TYR CB CG CD2 120.800 1.500
5035 TYR CD1 CG CD2 118.100 1.500
5036 TYR CB CG CD1 120.800 1.500
5037 TYR HD1 CD1 CE1 119.400 3.000
5038 TYR CG CD1 HD1 119.400 3.000
5039 TYR CG CD1 CE1 121.200 1.500
5040 TYR HD2 CD2 CE2 119.400 3.000
5041 TYR CG CD2 HD2 119.400 3.000
5042 TYR CG CD2 CE2 121.200 1.500
5043 TYR HE1 CE1 CZ 120.200 3.000
5044 TYR CD1 CE1 HE1 120.200 3.000
5045 TYR CD1 CE1 CZ 119.600 1.800
5046 TYR OH CZ CE2 119.900 3.000
5047 TYR CE1 CZ OH 119.900 3.000
5048 TYR CZ OH HH 110.000 3.000
5049 TYR CE1 CZ CE2 120.300 2.000
5050 TYR HE2 CE2 CD2 120.200 3.000
5051 TYR CZ CE2 HE2 120.200 3.000
5052 TYR CZ CE2 CD2 119.600 1.800
5053 TYR N CA C 111.000 2.800
5054 TYR CA C O 120.800 1.700
5055
5056loop_
5057 _chem_comp_tor.comp_id
5058 _chem_comp_tor.id
5059 _chem_comp_tor.atom_id_1
5060 _chem_comp_tor.atom_id_2
5061 _chem_comp_tor.atom_id_3
5062 _chem_comp_tor.atom_id_4
5063 _chem_comp_tor.value_angle
5064 _chem_comp_tor.alt_value_angle
5065 _chem_comp_tor.value_angle_esd
5066 _chem_comp_tor.period
5067 TYR chi1 N CA CB CG 180.000 . 15.000 3
5068 TYR chi2 CA CB CG CD1 90.000 160,-20 20.000 2
5069 TYR CONST_01 CB CG CD1 CE1 180.000 . 0.000 0
5070 TYR CONST_02 CG CD1 CE1 CZ 0.000 . 0.000 0
5071 TYR CONST_03 CD1 CE1 CZ CE2 0.000 . 0.000 0
5072 TYR hh1 CE1 CZ OH HH 180.000 . 30.000 2
5073 TYR CONST_04 CE1 CZ CE2 CD2 0.000 . 0.000 0
5074 TYR CONST_05 CZ CE2 CD2 CG 0.000 . 0.000 0
5075 TYR CONST_06 HD1 CD1 CG CD2 180.000 . 5.000 0
5076 TYR CONST_07 HD2 CD2 CG CD1 180.000 . 5.000 0
5077 TYR CONST_08 HE1 CE1 CD1 CG 180.000 . 5.000 0
5078 TYR CONST_09 HE2 CE2 CD2 CG 180.000 . 5.000 0
5079 TYR CONST_10 OH CZ CE1 CD1 180.000 . 5.000 0
5080
5081loop_
5082 _chem_comp_chir.comp_id
5083 _chem_comp_chir.id
5084 _chem_comp_chir.atom_id_centre
5085 _chem_comp_chir.atom_id_1
5086 _chem_comp_chir.atom_id_2
5087 _chem_comp_chir.atom_id_3
5088 _chem_comp_chir.volume_sign
5089 TYR chir_01 CA N CB C negativ
5090
5091loop_
5092 _chem_comp_plane_atom.comp_id
5093 _chem_comp_plane_atom.plane_id
5094 _chem_comp_plane_atom.atom_id
5095 _chem_comp_plane_atom.dist_esd
5096 TYR plan CB 0.020
5097 TYR plan CG 0.020
5098 TYR plan CD1 0.020
5099 TYR plan CE1 0.020
5100 TYR plan CZ 0.020
5101 TYR plan CE2 0.020
5102 TYR plan CD2 0.020
5103 TYR plan OH 0.020
5104 TYR plan HD1 0.020
5105 TYR plan HE1 0.020
5106 TYR plan HE2 0.020
5107 TYR plan HD2 0.020
5108
5109loop_
5110 _chem_comp_rotamer_info.comp_id
5111 _chem_comp_rotamer_info.phil_str
5112 TYR
5113;
5114tor_ids = chi1 chi2 hh1
5115tor_atom_ids = chi1 N CA CB CG
5116tor_atom_ids = chi2 CA CB CG CD1
5117rotamer {
5118 id = p90
5119 frequency = 0.1155
5120 angles = 63.6 -89.7 180
5121}
5122rotamer {
5123 id = t80
5124 frequency = 0.3457
5125 angles = -178.3 75.8 180
5126}
5127rotamer {
5128 id = m-10
5129 frequency = 0.0556
5130 angles = -68.1 -14.7 180
5131}
5132rotamer {
5133 id = m-80
5134 frequency = 0.4798
5135 angles = -66.8 -80.6 180
5136}
5137;
5138
5139data_comp_GLU
5140loop_
5141 _chem_comp_atom.comp_id
5142 _chem_comp_atom.atom_id
5143 _chem_comp_atom.type_symbol
5144 _chem_comp_atom.type_energy
5145 _chem_comp_atom.partial_charge
5146 GLU N N NH1 -0.204
5147 GLU H H HNH1 0.204
5148 GLU CA C CH1 0.058
5149 GLU HA H HCH1 0.046
5150 GLU CB C CH2 -0.078
5151 GLU HB1 H HCH2 0.039
5152 GLU HB2 H HCH2 0.039
5153 GLU CG C CH2 -0.067
5154 GLU HG1 H HCH2 0.041
5155 GLU HG2 H HCH2 0.041
5156 GLU CD C C 0.203
5157 GLU OE1 O OC -0.609
5158 GLU OE2 O OC -0.609
5159 GLU C C C 0.318
5160 GLU O O O -0.422
5161
5162loop_
5163 _chem_comp_tree.comp_id
5164 _chem_comp_tree.atom_id
5165 _chem_comp_tree.atom_back
5166 _chem_comp_tree.atom_forward
5167 _chem_comp_tree.connect_type
5168 GLU N n/a CA START
5169 GLU H N . .
5170 GLU CA N C .
5171 GLU HA CA . .
5172 GLU CB CA CG .
5173 GLU HB1 CB . .
5174 GLU HB2 CB . .
5175 GLU CG CB CD .
5176 GLU HG1 CG . .
5177 GLU HG2 CG . .
5178 GLU CD CG OE2 .
5179 GLU OE1 CD . .
5180 GLU OE2 CD . .
5181 GLU C CA . END
5182 GLU O C . .
5183
5184loop_
5185 _chem_comp_bond.comp_id
5186 _chem_comp_bond.atom_id_1
5187 _chem_comp_bond.atom_id_2
5188 _chem_comp_bond.type
5189 _chem_comp_bond.value_dist
5190 _chem_comp_bond.value_dist_esd
5191 _chem_comp_bond.value_dist_neutron
5192 GLU N H coval 0.860 0.020 1.020
5193 GLU N CA coval 1.458 0.019 1.458
5194 GLU CA HA coval 0.970 0.020 1.090
5195 GLU CA CB coval 1.530 0.020 1.530
5196 GLU CB HB1 coval 0.970 0.020 1.090
5197 GLU CB HB2 coval 0.970 0.020 1.090
5198 GLU CB CG coval 1.520 0.030 1.520
5199 GLU CG HG1 coval 0.970 0.020 1.090
5200 GLU CG HG2 coval 0.970 0.020 1.090
5201 GLU CG CD coval 1.516 0.025 1.516
5202 GLU CD OE1 coval 1.249 0.019 1.249
5203 GLU CD OE2 coval 1.249 0.019 1.249
5204 GLU CA C coval 1.525 0.021 1.525
5205 GLU C O coval 1.231 0.020 1.231
5206
5207loop_
5208 _chem_comp_angle.comp_id
5209 _chem_comp_angle.atom_id_1
5210 _chem_comp_angle.atom_id_2
5211 _chem_comp_angle.atom_id_3
5212 _chem_comp_angle.value_angle
5213 _chem_comp_angle.value_angle_esd
5214 GLU H N CA 114.000 3.000
5215 GLU HA CA CB 109.000 3.000
5216 GLU CB CA C 110.100 1.900
5217 GLU HA CA C 109.000 3.000
5218 GLU N CA HA 110.000 3.000
5219 GLU N CA CB 110.500 1.700
5220 GLU HB1 CB HB2 110.000 3.000
5221 GLU HB2 CB CG 108.000 3.000
5222 GLU HB1 CB CG 108.000 3.000
5223 GLU CA CB HB1 109.000 3.000
5224 GLU CA CB HB2 109.000 3.000
5225 GLU CA CB CG 114.100 2.000
5226 GLU HG1 CG HG2 110.000 3.000
5227 GLU HG2 CG CD 108.000 3.000
5228 GLU HG1 CG CD 108.000 3.000
5229 GLU CB CG HG1 109.000 3.000
5230 GLU CB CG HG2 109.000 3.000
5231 GLU CB CG CD 112.600 1.700
5232 GLU OE1 CD OE2 122.900 2.400
5233 GLU CG CD OE1 118.400 2.300
5234 GLU CG CD OE2 118.400 2.300
5235 GLU N CA C 111.000 2.800
5236 GLU CA C O 120.800 1.700
5237
5238loop_
5239 _chem_comp_tor.comp_id
5240 _chem_comp_tor.id
5241 _chem_comp_tor.atom_id_1
5242 _chem_comp_tor.atom_id_2
5243 _chem_comp_tor.atom_id_3
5244 _chem_comp_tor.atom_id_4
5245 _chem_comp_tor.value_angle
5246 _chem_comp_tor.value_angle_esd
5247 _chem_comp_tor.period
5248 GLU chi1 N CA CB CG 180.000 15.000 3
5249 GLU chi2 CA CB CG CD 180.000 15.000 3
5250 GLU chi3 CB CG CD OE1 0.000 30.000 1
5251
5252loop_
5253 _chem_comp_chir.comp_id
5254 _chem_comp_chir.id
5255 _chem_comp_chir.atom_id_centre
5256 _chem_comp_chir.atom_id_1
5257 _chem_comp_chir.atom_id_2
5258 _chem_comp_chir.atom_id_3
5259 _chem_comp_chir.volume_sign
5260 GLU chir_01 CA N CB C negativ
5261
5262loop_
5263 _chem_comp_plane_atom.comp_id
5264 _chem_comp_plane_atom.plane_id
5265 _chem_comp_plane_atom.atom_id
5266 _chem_comp_plane_atom.dist_esd
5267 GLU plan CD 0.020
5268 GLU plan CG 0.020
5269 GLU plan OE1 0.020
5270 GLU plan OE2 0.020
5271
5272loop_
5273 _chem_comp_rotamer_info.comp_id
5274 _chem_comp_rotamer_info.phil_str
5275 GLU
5276;
5277tor_ids = chi1 chi2 chi3
5278tor_atom_ids = chi1 N CA CB CG
5279tor_atom_ids = chi2 CA CB CG CD
5280tor_atom_ids = chi3 CB CG CD OE1
5281atom_ids_not_handled = HE1 HE2
5282rotamer {
5283 id = pp20
5284 frequency_annotation = "<1%"
5285 frequency = 0.0028
5286 angles = 61.3 85.6 19.7
5287}
5288rotamer {
5289 id = pm20
5290 frequency = 0.0258
5291 angles = 69.0 -84.7 15.8
5292}
5293rotamer {
5294 id = pt0
5295 frequency = 0.0489
5296 angles = 65.4 -177.3 1.2
5297}
5298rotamer {
5299 id = tt0
5300 frequency = 0.2369
5301 angles = -176.7 177.9 1.1
5302}
5303rotamer {
5304 id = tm-30
5305 frequency = 0.0149
5306 angles = -170.3 -83.4 -28.7
5307}
5308rotamer {
5309 id = tp30
5310 frequency = 0.0808
5311 angles = -178.2 65.0 25.8
5312}
5313rotamer {
5314 id = mm-30
5315 frequency = 0.1578
5316 angles = -66.0 -66.5 -31.7
5317}
5318rotamer {
5319 id = mt-10
5320 frequency = 0.3654
5321 angles = -67.0 179.2 -6.6
5322}
5323rotamer {
5324 id = mp0
5325 frequency = 0.0638
5326 angles = -66.9 82.5 3.3
5327}
5328;
5329
5330data_comp_PRO
5331loop_
5332 _chem_comp_atom.comp_id
5333 _chem_comp_atom.atom_id
5334 _chem_comp_atom.type_symbol
5335 _chem_comp_atom.type_energy
5336 _chem_comp_atom.partial_charge
5337 PRO N N N -0.048
5338 PRO CA C CH1 0.038
5339 PRO HA H HCH1 0.048
5340 PRO CB C CH2 -0.076
5341 PRO HB1 H HCH2 0.038
5342 PRO HB2 H HCH2 0.038
5343 PRO CG C CH2 -0.076
5344 PRO HG1 H HCH2 0.038
5345 PRO HG2 H HCH2 0.038
5346 PRO CD C CH2 -0.030
5347 PRO HD1 H HCH2 0.047
5348 PRO HD2 H HCH2 0.047
5349 PRO C C C 0.323
5350 PRO O O O -0.425
5351
5352loop_
5353 _chem_comp_tree.comp_id
5354 _chem_comp_tree.atom_id
5355 _chem_comp_tree.atom_back
5356 _chem_comp_tree.atom_forward
5357 _chem_comp_tree.connect_type
5358 PRO N n/a CA START
5359 PRO CA N C .
5360 PRO HA CA . .
5361 PRO CB CA CG .
5362 PRO HB1 CB . .
5363 PRO HB2 CB . .
5364 PRO CG CB CD .
5365 PRO HG1 CG . .
5366 PRO HG2 CG . .
5367 PRO CD CG HD2 .
5368 PRO HD1 CD . .
5369 PRO HD2 CD . .
5370 PRO C CA . END
5371 PRO O C . .
5372 PRO CD N . ADD
5373
5374loop_
5375 _chem_comp_bond.comp_id
5376 _chem_comp_bond.atom_id_1
5377 _chem_comp_bond.atom_id_2
5378 _chem_comp_bond.type
5379 _chem_comp_bond.value_dist
5380 _chem_comp_bond.value_dist_esd
5381 _chem_comp_bond.value_dist_neutron
5382 PRO N CA coval 1.466 0.015 1.466
5383 PRO CA HA coval 0.970 0.020 1.090
5384 PRO CA CB coval 1.530 0.020 1.530
5385 PRO CB HB1 coval 0.970 0.020 1.090
5386 PRO CB HB2 coval 0.970 0.020 1.090
5387 PRO CB CG coval 1.492 0.050 1.492
5388 PRO CG HG1 coval 0.970 0.020 1.090
5389 PRO CG HG2 coval 0.970 0.020 1.090
5390 PRO CG CD coval 1.503 0.034 1.503
5391 PRO CD HD1 coval 0.970 0.020 1.090
5392 PRO CD HD2 coval 0.970 0.020 1.090
5393 PRO CD N coval 1.473 0.014 1.473
5394 PRO CA C coval 1.525 0.021 1.525
5395 PRO C O coval 1.231 0.020 1.231
5396
5397loop_
5398 _chem_comp_angle.comp_id
5399 _chem_comp_angle.atom_id_1
5400 _chem_comp_angle.atom_id_2
5401 _chem_comp_angle.atom_id_3
5402 _chem_comp_angle.value_angle
5403 _chem_comp_angle.value_angle_esd
5404 PRO CA N CD 112.000 1.400
5405 PRO HA CA CB 109.000 3.000
5406 PRO CB CA C 110.100 1.900
5407 PRO HA CA C 109.000 3.000
5408 PRO N CA HA 110.000 3.000
5409 PRO N CA CB 103.000 1.100
5410 PRO HB1 CB HB2 110.000 3.000
5411 PRO HB2 CB CG 110.000 3.000
5412 PRO HB1 CB CG 110.000 3.000
5413 PRO CA CB HB1 109.000 3.000
5414 PRO CA CB HB2 109.000 3.000
5415 PRO CA CB CG 104.500 1.900
5416 PRO HG1 CG HG2 110.000 3.000
5417 PRO HG2 CG CD 110.000 3.000
5418 PRO HG1 CG CD 110.000 3.000
5419 PRO CB CG HG1 109.000 3.000
5420 PRO CB CG HG2 109.000 3.000
5421 PRO CB CG CD 106.100 3.200
5422 PRO HD1 CD HD2 110.000 3.000
5423 PRO CG CD HD1 109.000 3.000
5424 PRO CG CD HD2 109.000 3.000
5425 PRO N CD CG 103.200 1.500
5426 PRO N CD HD1 109.000 3.000
5427 PRO N CD HD2 109.000 3.000
5428 PRO N CA C 112.100 2.500
5429 PRO CA C O 119.000 3.000
5430
5431loop_
5432 _chem_comp_tor.comp_id
5433 _chem_comp_tor.id
5434 _chem_comp_tor.atom_id_1
5435 _chem_comp_tor.atom_id_2
5436 _chem_comp_tor.atom_id_3
5437 _chem_comp_tor.atom_id_4
5438 _chem_comp_tor.value_angle
5439 _chem_comp_tor.alt_value_angle
5440 _chem_comp_tor.value_angle_esd
5441 _chem_comp_tor.period
5442 PRO chi1 N CA CB CG -30.000 30 20.000 1
5443 PRO chi2 CA CB CG CD 38.000 -38 20.000 1
5444 PRO chi3 CB CG CD N -30.000 30 15.000 1
5445
5446loop_
5447 _chem_comp_chir.comp_id
5448 _chem_comp_chir.id
5449 _chem_comp_chir.atom_id_centre
5450 _chem_comp_chir.atom_id_1
5451 _chem_comp_chir.atom_id_2
5452 _chem_comp_chir.atom_id_3
5453 _chem_comp_chir.volume_sign
5454 PRO chir_01 CA N CB C negativ
5455
5456loop_
5457 _chem_comp_rotamer_info.comp_id
5458 _chem_comp_rotamer_info.phil_str
5459 PRO
5460;
5461tor_ids = chi1 chi2 hh3
5462tor_atom_ids = chi1 N CA CB CG
5463tor_atom_ids = chi2 CA CB CG CD
5464tor_atom_ids = hh3 CB CG CD HD1
5465tree_generation_without_bond = CD N
5466rotamer {
5467 id = Cg_exo
5468 frequency = 0.5057
5469 angles = -24.6 35.6 86.0
5470}
5471rotamer {
5472 id = Cg_endo
5473 frequency = 0.4910
5474 angles = 26.9 -34.5 149.0
5475}
5476;
5477
5478data_comp_GLN
5479loop_
5480 _chem_comp_atom.comp_id
5481 _chem_comp_atom.atom_id
5482 _chem_comp_atom.type_symbol
5483 _chem_comp_atom.type_energy
5484 _chem_comp_atom.partial_charge
5485 GLN N N NH1 -0.204
5486 GLN H H HNH1 0.204
5487 GLN CA C CH1 0.058
5488 GLN HA H HCH1 0.046
5489 GLN CB C CH2 -0.078
5490 GLN HB1 H HCH2 0.039
5491 GLN HB2 H HCH2 0.039
5492 GLN CG C CH2 -0.040
5493 GLN HG1 H HCH2 0.035
5494 GLN HG2 H HCH2 0.035
5495 GLN CD C C 0.322
5496 GLN OE1 O O -0.422
5497 GLN NE2 N NH2 -0.346
5498 GLN HE21 H HNH2 0.208
5499 GLN HE22 H HNH2 0.208
5500 GLN C C C 0.318
5501 GLN O O O -0.422
5502
5503loop_
5504 _chem_comp_tree.comp_id
5505 _chem_comp_tree.atom_id
5506 _chem_comp_tree.atom_back
5507 _chem_comp_tree.atom_forward
5508 _chem_comp_tree.connect_type
5509 GLN N n/a CA START
5510 GLN H N . .
5511 GLN CA N C .
5512 GLN HA CA . .
5513 GLN CB CA CG .
5514 GLN HB1 CB . .
5515 GLN HB2 CB . .
5516 GLN CG CB CD .
5517 GLN HG1 CG . .
5518 GLN HG2 CG . .
5519 GLN CD CG NE2 .
5520 GLN OE1 CD . .
5521 GLN NE2 CD HE22 .
5522 GLN HE21 NE2 . .
5523 GLN HE22 NE2 . .
5524 GLN C CA . END
5525 GLN O C . .
5526
5527loop_
5528 _chem_comp_bond.comp_id
5529 _chem_comp_bond.atom_id_1
5530 _chem_comp_bond.atom_id_2
5531 _chem_comp_bond.type
5532 _chem_comp_bond.value_dist
5533 _chem_comp_bond.value_dist_esd
5534 _chem_comp_bond.value_dist_neutron
5535 GLN N H coval 0.860 0.020 1.020
5536 GLN N CA coval 1.458 0.019 1.458
5537 GLN CA HA coval 0.970 0.020 1.090
5538 GLN CA CB coval 1.530 0.020 1.530
5539 GLN CB HB1 coval 0.970 0.020 1.090
5540 GLN CB HB2 coval 0.970 0.020 1.090
5541 GLN CB CG coval 1.520 0.030 1.520
5542 GLN CG HG1 coval 0.970 0.020 1.090
5543 GLN CG HG2 coval 0.970 0.020 1.090
5544 GLN CG CD coval 1.516 0.025 1.516
5545 GLN CD OE1 coval 1.231 0.019 1.231
5546 GLN CD NE2 coval 1.328 0.021 1.328
5547 GLN NE2 HE21 coval 0.860 0.020 1.020
5548 GLN NE2 HE22 coval 0.860 0.020 1.020
5549 GLN CA C coval 1.525 0.021 1.525
5550 GLN C O coval 1.231 0.020 1.231
5551
5552loop_
5553 _chem_comp_angle.comp_id
5554 _chem_comp_angle.atom_id_1
5555 _chem_comp_angle.atom_id_2
5556 _chem_comp_angle.atom_id_3
5557 _chem_comp_angle.value_angle
5558 _chem_comp_angle.value_angle_esd
5559 GLN H N CA 114.000 3.000
5560 GLN HA CA CB 109.000 3.000
5561 GLN CB CA C 110.100 1.900
5562 GLN HA CA C 109.000 3.000
5563 GLN N CA HA 110.000 3.000
5564 GLN N CA CB 110.500 1.700
5565 GLN HB1 CB HB2 110.000 3.000
5566 GLN HB2 CB CG 108.000 3.000
5567 GLN HB1 CB CG 108.000 3.000
5568 GLN CA CB HB1 109.000 3.000
5569 GLN CA CB HB2 109.000 3.000
5570 GLN CA CB CG 114.100 2.000
5571 GLN HG1 CG HG2 110.000 3.000
5572 GLN HG2 CG CD 108.000 3.000
5573 GLN HG1 CG CD 108.000 3.000
5574 GLN CB CG HG1 109.000 3.000
5575 GLN CB CG HG2 109.000 3.000
5576 GLN CB CG CD 112.600 1.700
5577 GLN OE1 CD NE2 122.600 1.000
5578 GLN CG CD OE1 120.800 2.000
5579 GLN CG CD NE2 116.400 1.500
5580 GLN HE21 NE2 HE22 120.000 3.000
5581 GLN CD NE2 HE21 120.000 3.000
5582 GLN CD NE2 HE22 120.000 3.000
5583 GLN N CA C 111.000 2.800
5584 GLN CA C O 120.800 1.700
5585
5586loop_
5587 _chem_comp_tor.comp_id
5588 _chem_comp_tor.id
5589 _chem_comp_tor.atom_id_1
5590 _chem_comp_tor.atom_id_2
5591 _chem_comp_tor.atom_id_3
5592 _chem_comp_tor.atom_id_4
5593 _chem_comp_tor.value_angle
5594 _chem_comp_tor.value_angle_esd
5595 _chem_comp_tor.period
5596 GLN chi1 N CA CB CG 180.000 15.000 3
5597 GLN chi2 CA CB CG CD 180.000 15.000 3
5598 GLN chi3 CB CG CD OE1 0.000 30.000 2
5599 GLN hh1 CG CD NE2 HE22 180.000 30.000 2
5600
5601loop_
5602 _chem_comp_chir.comp_id
5603 _chem_comp_chir.id
5604 _chem_comp_chir.atom_id_centre
5605 _chem_comp_chir.atom_id_1
5606 _chem_comp_chir.atom_id_2
5607 _chem_comp_chir.atom_id_3
5608 _chem_comp_chir.volume_sign
5609 GLN chir_01 CA N CB C negativ
5610
5611loop_
5612 _chem_comp_plane_atom.comp_id
5613 _chem_comp_plane_atom.plane_id
5614 _chem_comp_plane_atom.atom_id
5615 _chem_comp_plane_atom.dist_esd
5616 GLN plan1 CD 0.020
5617 GLN plan1 CG 0.020
5618 GLN plan1 OE1 0.020
5619 GLN plan1 NE2 0.020
5620 GLN plan2 CD 0.020
5621 GLN plan2 NE2 0.020
5622 GLN plan2 HE21 0.020
5623 GLN plan2 HE22 0.020
5624
5625loop_
5626 _chem_comp_rotamer_info.comp_id
5627 _chem_comp_rotamer_info.phil_str
5628 GLN
5629;
5630tor_ids = chi1 chi2 chi3 hh1
5631tor_atom_ids = chi1 N CA CB CG
5632tor_atom_ids = chi2 CA CB CG CD
5633tor_atom_ids = chi3 CB CG CD OE1
5634rotamer {
5635 id = pp30
5636 frequency_annotation = "<1%"
5637 frequency = 0.0049
5638 angles = 63.0 83.8 29.8 180
5639}
5640rotamer {
5641 id = pm20
5642 frequency = 0.0133
5643 angles = 69.6 -84.4 16.6 180
5644}
5645rotamer {
5646 id = pt0
5647 frequency = 0.0506
5648 angles = 64.9 -177.5 -2.8 180
5649}
5650rotamer {
5651 id = tp40
5652 frequency = 0.0978
5653 angles = -176.8 66.4 41.1 180
5654}
5655rotamer {
5656 id = tt0
5657 frequency = 0.1863
5658 angles = -176.3 177.6 2.0 180
5659}
5660rotamer {
5661 id = tm-30
5662 frequency = 0.0149
5663 angles = -172.0 -85.6 -29.4 180
5664}
5665rotamer {
5666 id = tp-100
5667 frequency = 0.0144
5668 angles = -177.0 62.1 -104.7 180
5669}
5670rotamer {
5671 id = tm130
5672 frequency_annotation = "<1%"
5673 frequency = 0.0015
5674 angles = -171.7 -75.9 127.2 180
5675}
5676rotamer {
5677 id = mm110
5678 frequency = 0.0307
5679 angles = -65.1 -62.5 109.3 180
5680}
5681rotamer {
5682 id = mp10
5683 frequency = 0.0328
5684 angles = -66.5 81.8 17.3 180
5685}
5686rotamer {
5687 id = mt0
5688 frequency = 0.3871
5689 angles = -66.6 179.2 -3.6 180
5690}
5691rotamer {
5692 id = mp-120
5693 frequency_annotation = "<1%"
5694 frequency = 0.0023
5695 angles = -72.5 69.3 -119.6 180
5696}
5697rotamer {
5698 id = mm-40
5699 frequency = 0.1604
5700 angles = -63.7 -66.0 -38.7 180
5701}
5702;
5703
5704data_comp_ASP
5705loop_
5706 _chem_comp_atom.comp_id
5707 _chem_comp_atom.atom_id
5708 _chem_comp_atom.type_symbol
5709 _chem_comp_atom.type_energy
5710 _chem_comp_atom.partial_charge
5711 ASP N N NH1 -0.204
5712 ASP H H HNH1 0.204
5713 ASP CA C CH1 0.058
5714 ASP HA H HCH1 0.046
5715 ASP CB C CH2 -0.059
5716 ASP HB1 H HCH2 0.042
5717 ASP HB2 H HCH2 0.042
5718 ASP CG C C 0.207
5719 ASP OD1 O OC -0.616
5720 ASP OD2 O OC -0.616
5721 ASP C C C 0.318
5722 ASP O O O -0.422
5723
5724loop_
5725 _chem_comp_tree.comp_id
5726 _chem_comp_tree.atom_id
5727 _chem_comp_tree.atom_back
5728 _chem_comp_tree.atom_forward
5729 _chem_comp_tree.connect_type
5730 ASP N n/a CA START
5731 ASP H N . .
5732 ASP CA N C .
5733 ASP HA CA . .
5734 ASP CB CA CG .
5735 ASP HB1 CB . .
5736 ASP HB2 CB . .
5737 ASP CG CB OD2 .
5738 ASP OD1 CG . .
5739 ASP OD2 CG . .
5740 ASP C CA . END
5741 ASP O C . .
5742
5743loop_
5744 _chem_comp_bond.comp_id
5745 _chem_comp_bond.atom_id_1
5746 _chem_comp_bond.atom_id_2
5747 _chem_comp_bond.type
5748 _chem_comp_bond.value_dist
5749 _chem_comp_bond.value_dist_esd
5750 _chem_comp_bond.value_dist_neutron
5751 ASP N H coval 0.860 0.020 1.020
5752 ASP N CA coval 1.458 0.019 1.458
5753 ASP CA HA coval 0.970 0.020 1.090
5754 ASP CA CB coval 1.530 0.020 1.530
5755 ASP CB HB1 coval 0.970 0.020 1.090
5756 ASP CB HB2 coval 0.970 0.020 1.090
5757 ASP CB CG coval 1.516 0.025 1.516
5758 ASP CG OD1 coval 1.249 0.019 1.249
5759 ASP CG OD2 coval 1.249 0.019 1.249
5760 ASP CA C coval 1.525 0.021 1.525
5761 ASP C O coval 1.231 0.020 1.231
5762
5763loop_
5764 _chem_comp_angle.comp_id
5765 _chem_comp_angle.atom_id_1
5766 _chem_comp_angle.atom_id_2
5767 _chem_comp_angle.atom_id_3
5768 _chem_comp_angle.value_angle
5769 _chem_comp_angle.value_angle_esd
5770 ASP H N CA 114.000 3.000
5771 ASP HA CA CB 109.000 3.000
5772 ASP CB CA C 110.100 1.900
5773 ASP HA CA C 109.000 3.000
5774 ASP N CA HA 110.000 3.000
5775 ASP N CA CB 110.500 1.700
5776 ASP HB1 CB HB2 110.000 3.000
5777 ASP HB2 CB CG 108.000 3.000
5778 ASP HB1 CB CG 108.000 3.000
5779 ASP CA CB HB1 109.000 3.000
5780 ASP CA CB HB2 109.000 3.000
5781 ASP CA CB CG 112.600 1.000
5782 ASP OD1 CG OD2 122.900 2.400
5783 ASP CB CG OD1 118.400 2.300
5784 ASP CB CG OD2 118.400 2.300
5785 ASP N CA C 111.000 2.800
5786 ASP CA C O 120.800 1.700
5787
5788loop_
5789 _chem_comp_tor.comp_id
5790 _chem_comp_tor.id
5791 _chem_comp_tor.atom_id_1
5792 _chem_comp_tor.atom_id_2
5793 _chem_comp_tor.atom_id_3
5794 _chem_comp_tor.atom_id_4
5795 _chem_comp_tor.value_angle
5796 _chem_comp_tor.alt_value_angle
5797 _chem_comp_tor.value_angle_esd
5798 _chem_comp_tor.period
5799 ASP chi1 N CA CB CG 180.000 . 15.000 3
5800 ASP chi2 CA CB CG OD1 90.000 30,140,-150,-30 20.000 2
5801
5802loop_
5803 _chem_comp_chir.comp_id
5804 _chem_comp_chir.id
5805 _chem_comp_chir.atom_id_centre
5806 _chem_comp_chir.atom_id_1
5807 _chem_comp_chir.atom_id_2
5808 _chem_comp_chir.atom_id_3
5809 _chem_comp_chir.volume_sign
5810 ASP chir_01 CA N CB C negativ
5811
5812loop_
5813 _chem_comp_plane_atom.comp_id
5814 _chem_comp_plane_atom.plane_id
5815 _chem_comp_plane_atom.atom_id
5816 _chem_comp_plane_atom.dist_esd
5817 ASP plan CG 0.020
5818 ASP plan CB 0.020
5819 ASP plan OD1 0.020
5820 ASP plan OD2 0.020
5821
5822loop_
5823 _chem_comp_rotamer_info.comp_id
5824 _chem_comp_rotamer_info.phil_str
5825 ASP
5826;
5827tor_ids = chi1 chi2
5828tor_atom_ids = chi1 N CA CB CG
5829tor_atom_ids = chi2 CA CB CG OD1
5830atom_ids_not_handled = HD1 HD2
5831rotamer {
5832 id = p0
5833 frequency = 0.1630
5834 angles = 62.9 -2.1
5835}
5836rotamer {
5837 id = t70
5838 frequency = 0.0830
5839 angles = -174.2 74.2
5840}
5841rotamer {
5842 id = t0
5843 frequency = 0.2364
5844 angles = -171.5 -1.7
5845}
5846rotamer {
5847 id = m-30
5848 frequency = 0.5146
5849 angles = -68.8 -29.2
5850}
5851;
5852
5853data_comp_CYS
5854loop_
5855 _chem_comp_atom.comp_id
5856 _chem_comp_atom.atom_id
5857 _chem_comp_atom.type_symbol
5858 _chem_comp_atom.type_energy
5859 _chem_comp_atom.partial_charge
5860 CYS N N NH1 -0.204
5861 CYS H H HNH1 0.204
5862 CYS CA C CH1 0.058
5863 CYS HA H HCH1 0.046
5864 CYS CB C CH2 -0.096
5865 CYS HB1 H HCH2 0.046
5866 CYS HB2 H HCH2 0.058
5867 CYS SG S S 0.004
5868 CYS HG H H 0.000
5869 CYS C C C 0.318
5870 CYS O O O -0.422
5871
5872loop_
5873 _chem_comp_tree.comp_id
5874 _chem_comp_tree.atom_id
5875 _chem_comp_tree.atom_back
5876 _chem_comp_tree.atom_forward
5877 _chem_comp_tree.connect_type
5878 CYS N n/a CA START
5879 CYS H N . .
5880 CYS CA N C .
5881 CYS HA CA . .
5882 CYS CB CA SG .
5883 CYS HB1 CB . .
5884 CYS HB2 CB . .
5885 CYS SG CB . .
5886 CYS HG SG . .
5887 CYS C CA . END
5888 CYS O C . .
5889
5890loop_
5891 _chem_comp_bond.comp_id
5892 _chem_comp_bond.atom_id_1
5893 _chem_comp_bond.atom_id_2
5894 _chem_comp_bond.type
5895 _chem_comp_bond.value_dist
5896 _chem_comp_bond.value_dist_esd
5897 _chem_comp_bond.value_dist_neutron
5898 CYS N H coval 0.860 0.020 1.020
5899 CYS N CA coval 1.458 0.019 1.458
5900 CYS CA HA coval 0.970 0.020 1.090
5901 CYS CA CB coval 1.530 0.020 1.530
5902 CYS CB HB1 coval 0.970 0.020 1.090
5903 CYS CB HB2 coval 0.970 0.020 1.090
5904 CYS CB SG coval 1.808 0.033 1.808
5905 CYS HG SG coval 1.200 0.020 1.300
5906 CYS CA C coval 1.525 0.021 1.525
5907 CYS C O coval 1.231 0.020 1.231
5908
5909loop_
5910 _chem_comp_angle.comp_id
5911 _chem_comp_angle.atom_id_1
5912 _chem_comp_angle.atom_id_2
5913 _chem_comp_angle.atom_id_3
5914 _chem_comp_angle.value_angle
5915 _chem_comp_angle.value_angle_esd
5916 CYS H N CA 114.000 3.000
5917 CYS HA CA CB 109.000 3.000
5918 CYS CB CA C 110.100 1.900
5919 CYS HA CA C 109.000 3.000
5920 CYS N CA HA 110.000 3.000
5921 CYS N CA CB 110.500 1.700
5922 CYS HB1 CB HB2 110.000 3.000
5923 CYS HB2 CB SG 108.000 3.000
5924 CYS HB1 CB SG 108.000 3.000
5925 CYS CA CB HB1 109.000 3.000
5926 CYS CA CB HB2 109.000 3.000
5927 CYS CA CB SG 114.400 2.300
5928 CYS CB SG HG 109.000 5.000
5929 CYS N CA C 111.000 2.800
5930 CYS CA C O 120.800 1.700
5931
5932loop_
5933 _chem_comp_tor.comp_id
5934 _chem_comp_tor.id
5935 _chem_comp_tor.atom_id_1
5936 _chem_comp_tor.atom_id_2
5937 _chem_comp_tor.atom_id_3
5938 _chem_comp_tor.atom_id_4
5939 _chem_comp_tor.value_angle
5940 _chem_comp_tor.value_angle_esd
5941 _chem_comp_tor.period
5942 CYS chi1 N CA CB SG 180.000 15.000 3
5943 CYS chi2 CA CB SG HG 180.000 15.000 3
5944
5945loop_
5946 _chem_comp_chir.comp_id
5947 _chem_comp_chir.id
5948 _chem_comp_chir.atom_id_centre
5949 _chem_comp_chir.atom_id_1
5950 _chem_comp_chir.atom_id_2
5951 _chem_comp_chir.atom_id_3
5952 _chem_comp_chir.volume_sign
5953 CYS chir_01 CA N CB C negativ
5954
5955loop_
5956 _chem_comp_rotamer_info.comp_id
5957 _chem_comp_rotamer_info.phil_str
5958 CYS
5959;
5960tor_ids = chi1 chi2
5961tor_atom_ids = chi1 N CA CB SG
5962rotamer {
5963 id = p
5964 frequency = 0.1767
5965 angles = 64.5 180
5966}
5967rotamer {
5968 id = t
5969 frequency = 0.2633
5970 angles = -177.6 180
5971}
5972rotamer {
5973 id = m
5974 frequency = 0.5573
5975 angles = -65.4 180
5976}
5977;
5978
5979data_comp_MET
5980loop_
5981 _chem_comp_atom.comp_id
5982 _chem_comp_atom.atom_id
5983 _chem_comp_atom.type_symbol
5984 _chem_comp_atom.type_energy
5985 _chem_comp_atom.partial_charge
5986 MET N N NH1 -0.204
5987 MET H H HNH1 0.204
5988 MET CA C CH1 0.058
5989 MET HA H HCH1 0.046
5990 MET CB C CH2 -0.076
5991 MET HB1 H HCH2 0.038
5992 MET HB2 H HCH2 0.038
5993 MET CG C CH2 -0.024
5994 MET HG1 H HCH2 0.041
5995 MET HG2 H HCH2 0.041
5996 MET SD S S -0.058
5997 MET CE C CH3 -0.150
5998 MET HE1 H HCH3 0.050
5999 MET HE2 H HCH3 0.050
6000 MET HE3 H HCH3 0.050
6001 MET C C C 0.318
6002 MET O O O -0.422
6003
6004loop_
6005 _chem_comp_tree.comp_id
6006 _chem_comp_tree.atom_id
6007 _chem_comp_tree.atom_back
6008 _chem_comp_tree.atom_forward
6009 _chem_comp_tree.connect_type
6010 MET N n/a CA START
6011 MET H N . .
6012 MET CA N C .
6013 MET HA CA . .
6014 MET CB CA CG .
6015 MET HB1 CB . .
6016 MET HB2 CB . .
6017 MET CG CB SD .
6018 MET HG1 CG . .
6019 MET HG2 CG . .
6020 MET SD CG CE .
6021 MET CE SD HE3 .
6022 MET HE1 CE . .
6023 MET HE2 CE . .
6024 MET HE3 CE . .
6025 MET C CA . END
6026 MET O C . .
6027
6028loop_
6029 _chem_comp_bond.comp_id
6030 _chem_comp_bond.atom_id_1
6031 _chem_comp_bond.atom_id_2
6032 _chem_comp_bond.type
6033 _chem_comp_bond.value_dist
6034 _chem_comp_bond.value_dist_esd
6035 _chem_comp_bond.value_dist_neutron
6036 MET N H coval 0.860 0.020 1.020
6037 MET N CA coval 1.458 0.019 1.458
6038 MET CA HA coval 0.970 0.020 1.090
6039 MET CA CB coval 1.530 0.020 1.530
6040 MET CB HB1 coval 0.970 0.020 1.090
6041 MET CB HB2 coval 0.970 0.020 1.090
6042 MET CB CG coval 1.520 0.030 1.520
6043 MET CG HG1 coval 0.970 0.020 1.090
6044 MET CG HG2 coval 0.970 0.020 1.090
6045 MET CG SD coval 1.803 0.025 1.803
6046 MET SD CE coval 1.791 0.025 1.791
6047 MET CE HE1 coval 0.970 0.020 1.090
6048 MET CE HE2 coval 0.970 0.020 1.090
6049 MET CE HE3 coval 0.970 0.020 1.090
6050 MET CA C coval 1.525 0.021 1.525
6051 MET C O coval 1.231 0.020 1.231
6052
6053loop_
6054 _chem_comp_angle.comp_id
6055 _chem_comp_angle.atom_id_1
6056 _chem_comp_angle.atom_id_2
6057 _chem_comp_angle.atom_id_3
6058 _chem_comp_angle.value_angle
6059 _chem_comp_angle.value_angle_esd
6060 MET H N CA 114.000 3.000
6061 MET HA CA CB 109.000 3.000
6062 MET CB CA C 110.100 1.900
6063 MET HA CA C 110.000 3.000
6064 MET N CA HA 110.000 3.000
6065 MET N CA CB 110.500 1.700
6066 MET HB1 CB HB2 110.000 3.000
6067 MET HB2 CB CG 108.000 3.000
6068 MET HB1 CB CG 108.000 3.000
6069 MET CA CB HB1 109.000 3.000
6070 MET CA CB HB2 109.000 3.000
6071 MET CA CB CG 114.100 2.000
6072 MET HG1 CG HG2 110.000 3.000
6073 MET HG2 CG SD 108.000 3.000
6074 MET HG1 CG SD 108.000 3.000
6075 MET CB CG HG1 109.000 3.000
6076 MET CB CG HG2 109.000 3.000
6077 MET CB CG SD 112.700 3.000
6078 MET CG SD CE 100.900 2.200
6079 MET HE1 CE HE2 110.000 3.000
6080 MET HE2 CE HE3 110.000 3.000
6081 MET HE1 CE HE3 110.000 3.000
6082 MET SD CE HE1 109.000 3.000
6083 MET SD CE HE2 109.000 3.000
6084 MET SD CE HE3 109.000 3.000
6085 MET N CA C 111.000 2.800
6086 MET CA C O 120.800 1.700
6087
6088loop_
6089 _chem_comp_tor.comp_id
6090 _chem_comp_tor.id
6091 _chem_comp_tor.atom_id_1
6092 _chem_comp_tor.atom_id_2
6093 _chem_comp_tor.atom_id_3
6094 _chem_comp_tor.atom_id_4
6095 _chem_comp_tor.value_angle
6096 _chem_comp_tor.value_angle_esd
6097 _chem_comp_tor.period
6098 MET chi1 N CA CB CG 180.000 15.000 3
6099 MET chi2 CA CB CG SD 180.000 15.000 3
6100 MET chi3 CB CG SD CE 180.000 15.000 3
6101 MET hh CG SD CE HE3 60.000 30.000 3
6102
6103loop_
6104 _chem_comp_chir.comp_id
6105 _chem_comp_chir.id
6106 _chem_comp_chir.atom_id_centre
6107 _chem_comp_chir.atom_id_1
6108 _chem_comp_chir.atom_id_2
6109 _chem_comp_chir.atom_id_3
6110 _chem_comp_chir.volume_sign
6111 MET chir_01 CA N CB C negativ
6112
6113loop_
6114 _chem_comp_rotamer_info.comp_id
6115 _chem_comp_rotamer_info.phil_str
6116 MET
6117;
6118tor_ids = chi1 chi2 chi3 hh
6119tor_atom_ids = chi1 N CA CB CG
6120tor_atom_ids = chi2 CA CB CG SD
6121tor_atom_ids = chi3 CB CG SD CE
6122rotamer {
6123 id = pmt
6124 frequency_annotation = "<1%"
6125 frequency = 0.0004
6126 angles = 71.3 -74.7 -162.3 60
6127}
6128rotamer {
6129 id = ptm
6130 frequency = 0.0227
6131 angles = 64.9 179.4 -72.1 60
6132}
6133rotamer {
6134 id = ppp
6135 frequency_annotation = "<1%"
6136 frequency = 0.0029
6137 angles = 61.2 79.0 70.7 60
6138}
6139rotamer {
6140 id = pmm
6141 frequency_annotation = "<1%"
6142 frequency = 0.0024
6143 angles = 72.6 -68.7 -68.9 60
6144}
6145rotamer {
6146 id = ptt
6147 frequency = 0.0155
6148 angles = 65.4 -178.2 179.4 60
6149}
6150rotamer {
6151 id = ptp
6152 frequency = 0.0246
6153 angles = 64.5 -176.4 73.2 60
6154}
6155rotamer {
6156 id = pp-130
6157 frequency_annotation = "<1%"
6158 frequency = 0.0015
6159 angles = 64.3 82.3 -154.2 60
6160}
6161rotamer {
6162 id = ttp
6163 frequency = 0.0745
6164 angles = -177.8 179.1 71.8 60
6165}
6166rotamer {
6167 id = ttt
6168 frequency = 0.0340
6169 angles = -176.7 176.8 176.5 60
6170}
6171rotamer {
6172 id = ttm
6173 frequency = 0.0654
6174 angles = -175.0 179.6 -71.9 60
6175}
6176rotamer {
6177 id = tpp
6178 frequency = 0.0669
6179 angles = -175.0 63.6 72.4 60
6180}
6181rotamer {
6182 id = tmt
6183 frequency_annotation = "<1%"
6184 frequency = 0.0020
6185 angles = -179.1 -85.9 173.7 60
6186}
6187rotamer {
6188 id = tmm
6189 frequency = 0.0165
6190 angles = -177.3 -81.7 -72.2 60
6191}
6192rotamer {
6193 id = tpt
6194 frequency = 0.0237
6195 angles = -173.5 65.8 -156.3 60
6196}
6197rotamer {
6198 id = mmt
6199 frequency = 0.0362
6200 angles = -65.0 -63.8 172.2 60
6201}
6202rotamer {
6203 id = mpm
6204 frequency_annotation = "<1%"
6205 frequency = 0.0008
6206 angles = -77.2 64.0 -101.8 60
6207}
6208rotamer {
6209 id = mmp
6210 frequency = 0.0306
6211 angles = -65.2 -61.6 102.2 60
6212}
6213rotamer {
6214 id = mmm
6215 frequency = 0.1992
6216 angles = -65.6 -61.0 -69.2 60
6217}
6218rotamer {
6219 id = mpt
6220 frequency_annotation = "<1%"
6221 frequency = 0.0020
6222 angles = -69.6 74.0 167.4 60
6223}
6224rotamer {
6225 id = mpp
6226 frequency_annotation = "<1%"
6227 frequency = 0.0044
6228 angles = -76.6 73.2 74.0 60
6229}
6230rotamer {
6231 id = mtp
6232 frequency = 0.1694
6233 angles = -66.6 177.1 70.5 60
6234}
6235rotamer {
6236 id = mtt
6237 frequency = 0.0916
6238 angles = -67.2 179.7 -176.8 60
6239}
6240rotamer {
6241 id = mtm
6242 frequency = 0.1097
6243 angles = -66.4 -177.8 -74.0 60
6244}
6245;
6246
6247data_comp_PHE
6248loop_
6249 _chem_comp_atom.comp_id
6250 _chem_comp_atom.atom_id
6251 _chem_comp_atom.type_symbol
6252 _chem_comp_atom.type_energy
6253 _chem_comp_atom.partial_charge
6254 PHE N N NH1 -0.204
6255 PHE H H HNH1 0.204
6256 PHE CA C CH1 0.058
6257 PHE HA H HCH1 0.046
6258 PHE CB C CH2 -0.134
6259 PHE HB1 H HCH2 0.067
6260 PHE HB2 H HCH2 0.067
6261 PHE CG C CR6 -0.037
6262 PHE CD1 C CR16 -0.090
6263 PHE HD1 H HCR6 0.053
6264 PHE CE1 C CR16 -0.053
6265 PHE HE1 H HCR6 0.053
6266 PHE CZ C CR16 -0.053
6267 PHE HZ H HCR6 0.053
6268 PHE CE2 C CR16 -0.053
6269 PHE HE2 H HCR6 0.053
6270 PHE CD2 C CR16 -0.053
6271 PHE HD2 H HCR6 0.053
6272 PHE C C C 0.318
6273 PHE O O O -0.422
6274
6275loop_
6276 _chem_comp_tree.comp_id
6277 _chem_comp_tree.atom_id
6278 _chem_comp_tree.atom_back
6279 _chem_comp_tree.atom_forward
6280 _chem_comp_tree.connect_type
6281 PHE N n/a CA START
6282 PHE H N . .
6283 PHE CA N C .
6284 PHE HA CA . .
6285 PHE CB CA CG .
6286 PHE HB1 CB . .
6287 PHE HB2 CB . .
6288 PHE CG CB CD1 .
6289 PHE CD1 CG CE1 .
6290 PHE HD1 CD1 . .
6291 PHE CE1 CD1 CZ .
6292 PHE HE1 CE1 . .
6293 PHE CZ CE1 CE2 .
6294 PHE HZ CZ . .
6295 PHE CE2 CZ CD2 .
6296 PHE HE2 CE2 . .
6297 PHE CD2 CE2 HD2 .
6298 PHE HD2 CD2 . .
6299 PHE C CA . END
6300 PHE O C . .
6301 PHE CD2 CG . ADD
6302
6303loop_
6304 _chem_comp_bond.comp_id
6305 _chem_comp_bond.atom_id_1
6306 _chem_comp_bond.atom_id_2
6307 _chem_comp_bond.type
6308 _chem_comp_bond.value_dist
6309 _chem_comp_bond.value_dist_esd
6310 _chem_comp_bond.value_dist_neutron
6311 PHE N H coval 0.860 0.020 1.020
6312 PHE N CA coval 1.458 0.019 1.458
6313 PHE CA HA coval 0.970 0.020 1.090
6314 PHE CA CB coval 1.530 0.020 1.530
6315 PHE CB HB1 coval 0.970 0.020 1.090
6316 PHE CB HB2 coval 0.970 0.020 1.090
6317 PHE CB CG coval 1.502 0.023 1.502
6318 PHE CG CD2 coval 1.384 0.021 1.384
6319 PHE CG CD1 coval 1.384 0.021 1.384
6320 PHE CD1 HD1 coval 0.930 0.020 1.080
6321 PHE CD1 CE1 coval 1.382 0.030 1.382
6322 PHE CE1 HE1 coval 0.930 0.020 1.080
6323 PHE CE1 CZ coval 1.382 0.030 1.382
6324 PHE CZ HZ coval 0.930 0.020 1.080
6325 PHE CZ CE2 coval 1.382 0.030 1.382
6326 PHE CE2 HE2 coval 0.930 0.020 1.080
6327 PHE CE2 CD2 coval 1.382 0.030 1.382
6328 PHE CD2 HD2 coval 0.930 0.020 1.080
6329 PHE CA C coval 1.525 0.021 1.525
6330 PHE C O coval 1.231 0.020 1.231
6331
6332loop_
6333 _chem_comp_angle.comp_id
6334 _chem_comp_angle.atom_id_1
6335 _chem_comp_angle.atom_id_2
6336 _chem_comp_angle.atom_id_3
6337 _chem_comp_angle.value_angle
6338 _chem_comp_angle.value_angle_esd
6339 PHE H N CA 114.000 3.000
6340 PHE HA CA CB 109.000 3.000
6341 PHE CB CA C 110.100 1.900
6342 PHE HA CA C 109.000 3.000
6343 PHE N CA HA 110.000 3.000
6344 PHE N CA CB 110.500 1.700
6345 PHE HB1 CB HB2 110.000 3.000
6346 PHE HB2 CB CG 108.000 3.000
6347 PHE HB1 CB CG 108.000 3.000
6348 PHE CA CB HB1 109.000 3.000
6349 PHE CA CB HB2 109.000 3.000
6350 PHE CA CB CG 113.800 1.000
6351 PHE CB CG CD2 120.700 1.700
6352 PHE CD1 CG CD2 118.600 1.500
6353 PHE CB CG CD1 120.700 1.700
6354 PHE HD1 CD1 CE1 119.650 3.000
6355 PHE CG CD1 HD1 119.650 3.000
6356 PHE CG CD1 CE1 120.700 1.700
6357 PHE CG CD2 HD2 119.650 3.000
6358 PHE CE2 CD2 HD2 119.650 3.000
6359 PHE CG CD2 CE2 120.700 1.700
6360 PHE HE1 CE1 CZ 120.000 3.000
6361 PHE CD1 CE1 HE1 120.000 3.000
6362 PHE CD1 CE1 CZ 120.000 1.800
6363 PHE HZ CZ CE2 120.000 3.000
6364 PHE CE1 CZ HZ 120.000 3.000
6365 PHE CE1 CZ CE2 120.000 1.800
6366 PHE HE2 CE2 CD2 120.000 3.000
6367 PHE CZ CE2 HE2 120.000 3.000
6368 PHE CZ CE2 CD2 120.000 1.800
6369 PHE N CA C 111.000 2.800
6370 PHE CA C O 120.800 1.700
6371
6372loop_
6373 _chem_comp_tor.comp_id
6374 _chem_comp_tor.id
6375 _chem_comp_tor.atom_id_1
6376 _chem_comp_tor.atom_id_2
6377 _chem_comp_tor.atom_id_3
6378 _chem_comp_tor.atom_id_4
6379 _chem_comp_tor.value_angle
6380 _chem_comp_tor.alt_value_angle
6381 _chem_comp_tor.value_angle_esd
6382 _chem_comp_tor.period
6383 PHE chi1 N CA CB CG 180.000 . 15.000 3
6384 PHE chi2 CA CB CG CD1 90.000 160,-20 20.000 2
6385 PHE CONST_01 CB CG CD1 CE1 180.000 . 0.000 0
6386 PHE CONST_02 CG CD1 CE1 CZ 0.000 . 0.000 0
6387 PHE CONST_03 CD1 CE1 CZ CE2 0.000 . 0.000 0
6388 PHE CONST_04 CE1 CZ CE2 CD2 0.000 . 0.000 0
6389 PHE CONST_05 CZ CE2 CD2 CG 0.000 . 0.000 0
6390 PHE CONST_06 HD1 CD1 CG CD2 180.000 . 5.000 0
6391 PHE CONST_07 HD2 CD2 CG CD1 180.000 . 5.000 0
6392 PHE CONST_08 HE1 CE1 CD1 CG 180.000 . 5.000 0
6393 PHE CONST_09 HE2 CE2 CD2 CG 180.000 . 5.000 0
6394 PHE CONST_10 HZ CZ CE1 CD1 180.000 . 5.000 0
6395
6396loop_
6397 _chem_comp_chir.comp_id
6398 _chem_comp_chir.id
6399 _chem_comp_chir.atom_id_centre
6400 _chem_comp_chir.atom_id_1
6401 _chem_comp_chir.atom_id_2
6402 _chem_comp_chir.atom_id_3
6403 _chem_comp_chir.volume_sign
6404 PHE chir_01 CA N CB C negativ
6405
6406loop_
6407 _chem_comp_plane_atom.comp_id
6408 _chem_comp_plane_atom.plane_id
6409 _chem_comp_plane_atom.atom_id
6410 _chem_comp_plane_atom.dist_esd
6411 PHE plan CB 0.020
6412 PHE plan CG 0.020
6413 PHE plan CD1 0.020
6414 PHE plan CE1 0.020
6415 PHE plan CZ 0.020
6416 PHE plan CE2 0.020
6417 PHE plan CD2 0.020
6418 PHE plan HD1 0.020
6419 PHE plan HE1 0.020
6420 PHE plan HZ 0.020
6421 PHE plan HE2 0.020
6422 PHE plan HD2 0.020
6423
6424loop_
6425 _chem_comp_rotamer_info.comp_id
6426 _chem_comp_rotamer_info.phil_str
6427 PHE
6428;
6429tor_ids = chi1 chi2
6430tor_atom_ids = chi1 N CA CB CG
6431tor_atom_ids = chi2 CA CB CG CD1
6432rotamer {
6433 id = p90
6434 frequency = 0.1119
6435 angles = 63.6 -89.7
6436}
6437rotamer {
6438 id = t80
6439 frequency = 0.3429
6440 angles = -178.3 75.8
6441}
6442rotamer {
6443 id = m-10
6444 frequency = 0.0688
6445 angles = -68.1 -14.7
6446}
6447rotamer {
6448 id = m-80
6449 frequency = 0.4735
6450 angles = -66.8 -80.6
6451}
6452;
6453
6454data_comp_K
6455loop_
6456 _chem_comp_atom.comp_id
6457 _chem_comp_atom.atom_id
6458 _chem_comp_atom.type_symbol
6459 _chem_comp_atom.type_energy
6460 _chem_comp_atom.partial_charge
6461 K K K K 0.000
6462
6463loop_
6464 _chem_comp_tree.comp_id
6465 _chem_comp_tree.atom_id
6466 _chem_comp_tree.atom_back
6467 _chem_comp_tree.atom_forward
6468 _chem_comp_tree.connect_type
6469 K K n/a . END
6470
6471data_comp_HOH
6472loop_
6473 _chem_comp_atom.comp_id
6474 _chem_comp_atom.atom_id
6475 _chem_comp_atom.type_symbol
6476 _chem_comp_atom.type_energy
6477 _chem_comp_atom.partial_charge
6478 HOH O O OH2 -0.408
6479 HOH H1 H HOH2 0.204
6480 HOH H2 H HOH2 0.204
6481
6482loop_
6483 _chem_comp_tree.comp_id
6484 _chem_comp_tree.atom_id
6485 _chem_comp_tree.atom_back
6486 _chem_comp_tree.atom_forward
6487 _chem_comp_tree.connect_type
6488 HOH O n/a . END
6489 HOH H1 O . .
6490 HOH H2 O . .
6491
6492loop_
6493 _chem_comp_bond.comp_id
6494 _chem_comp_bond.atom_id_1
6495 _chem_comp_bond.atom_id_2
6496 _chem_comp_bond.type
6497 _chem_comp_bond.value_dist
6498 _chem_comp_bond.value_dist_esd
6499 _chem_comp_bond.value_dist_neutron
6500 HOH O H1 coval 0.840 0.020 0.950
6501 HOH O H2 coval 0.840 0.020 0.950
6502
6503loop_
6504 _chem_comp_angle.comp_id
6505 _chem_comp_angle.atom_id_1
6506 _chem_comp_angle.atom_id_2
6507 _chem_comp_angle.atom_id_3
6508 _chem_comp_angle.value_angle
6509 _chem_comp_angle.value_angle_esd
6510 HOH H1 O H2 106.800 3.000
6511
6512data_link_SS
6513loop_
6514 _chem_link_bond.link_id
6515 _chem_link_bond.atom_1_comp_id
6516 _chem_link_bond.atom_id_1
6517 _chem_link_bond.atom_2_comp_id
6518 _chem_link_bond.atom_id_2
6519 _chem_link_bond.type
6520 _chem_link_bond.value_dist
6521 _chem_link_bond.value_dist_esd
6522 SS 1 SG 2 SG single 2.031 0.020
6523
6524