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#topol.top.1#
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;
; File 'topol.top' was generated
; By user: dhnchandan (1000)
; On host: dhn-ubuntu
; At date: Fri Apr 16 19:30:02 2021
;
; This is a standalone topology file
;
; Created by:
; :-) GROMACS - gmx pdb2gmx, 2020.1-Ubuntu-2020.1-1 (-:
;
; Executable: /usr/bin/gmx
; Data prefix: /usr
; Working dir: /home/dhnchandan/Notebooks/Bioinformatics/Gromacs/gromacs-experimet
; Command line:
; gmx pdb2gmx -f 1aki_cleaned.pdb -o 1aki_processed.gro -water spce
; Force field was read from the standard GROMACS share directory.
;
; Include forcefield parameters
#include "oplsaa.ff/forcefield.itp"
[ moleculetype ]
; Name nrexcl
Protein_chain_A 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB chargeB massB
; residue 1 LYS rtp LYSH q +2.0
1 opls_287 1 LYS N 1 -0.3 14.0027
2 opls_290 1 LYS H1 1 0.33 1.008
3 opls_290 1 LYS H2 1 0.33 1.008
4 opls_290 1 LYS H3 1 0.33 1.008
5 opls_293B 1 LYS CA 1 0.25 12.011
6 opls_140 1 LYS HA 1 0.06 1.008
7 opls_136 1 LYS CB 2 -0.12 12.011
8 opls_140 1 LYS HB1 2 0.06 1.008
9 opls_140 1 LYS HB2 2 0.06 1.008
10 opls_136 1 LYS CG 3 -0.12 12.011
11 opls_140 1 LYS HG1 3 0.06 1.008
12 opls_140 1 LYS HG2 3 0.06 1.008
13 opls_136 1 LYS CD 4 -0.12 12.011
14 opls_140 1 LYS HD1 4 0.06 1.008
15 opls_140 1 LYS HD2 4 0.06 1.008
16 opls_292 1 LYS CE 5 0.19 12.011
17 opls_140 1 LYS HE1 5 0.06 1.008
18 opls_140 1 LYS HE2 5 0.06 1.008
19 opls_287 1 LYS NZ 6 -0.3 14.0067
20 opls_290 1 LYS HZ1 6 0.33 1.008
21 opls_290 1 LYS HZ2 6 0.33 1.008
22 opls_290 1 LYS HZ3 6 0.33 1.008
23 opls_235 1 LYS C 7 0.5 12.011
24 opls_236 1 LYS O 7 -0.5 15.9994 ; qtot 2
; residue 2 VAL rtp VAL q 0.0
25 opls_238 2 VAL N 8 -0.5 14.0067
26 opls_241 2 VAL H 8 0.3 1.008
27 opls_224B 2 VAL CA 8 0.14 12.011
28 opls_140 2 VAL HA 8 0.06 1.008
29 opls_137 2 VAL CB 9 -0.06 12.011
30 opls_140 2 VAL HB 9 0.06 1.008
31 opls_135 2 VAL CG1 10 -0.18 12.011
32 opls_140 2 VAL HG11 10 0.06 1.008
33 opls_140 2 VAL HG12 10 0.06 1.008
34 opls_140 2 VAL HG13 10 0.06 1.008
35 opls_135 2 VAL CG2 11 -0.18 12.011
36 opls_140 2 VAL HG21 11 0.06 1.008
37 opls_140 2 VAL HG22 11 0.06 1.008
38 opls_140 2 VAL HG23 11 0.06 1.008
39 opls_235 2 VAL C 12 0.5 12.011
40 opls_236 2 VAL O 12 -0.5 15.9994 ; qtot 2
; residue 3 PHE rtp PHE q 0.0
41 opls_238 3 PHE N 13 -0.5 14.0067
42 opls_241 3 PHE H 13 0.3 1.008
43 opls_224B 3 PHE CA 13 0.14 12.011
44 opls_140 3 PHE HA 13 0.06 1.008
45 opls_149 3 PHE CB 14 -0.005 12.011
46 opls_140 3 PHE HB1 14 0.06 1.008
47 opls_140 3 PHE HB2 14 0.06 1.008
48 opls_145 3 PHE CG 14 -0.115 12.011
49 opls_145 3 PHE CD1 15 -0.115 12.011
50 opls_146 3 PHE HD1 15 0.115 1.008
51 opls_145 3 PHE CD2 16 -0.115 12.011
52 opls_146 3 PHE HD2 16 0.115 1.008
53 opls_145 3 PHE CE1 17 -0.115 12.011
54 opls_146 3 PHE HE1 17 0.115 1.008
55 opls_145 3 PHE CE2 18 -0.115 12.011
56 opls_146 3 PHE HE2 18 0.115 1.008
57 opls_145 3 PHE CZ 19 -0.115 12.011
58 opls_146 3 PHE HZ 19 0.115 1.008
59 opls_235 3 PHE C 20 0.5 12.011
60 opls_236 3 PHE O 20 -0.5 15.9994 ; qtot 2
; residue 4 GLY rtp GLY q 0.0
61 opls_238 4 GLY N 21 -0.5 14.0067
62 opls_241 4 GLY H 21 0.3 1.008
63 opls_223B 4 GLY CA 21 0.08 12.011
64 opls_140 4 GLY HA1 21 0.06 1.008
65 opls_140 4 GLY HA2 21 0.06 1.008
66 opls_235 4 GLY C 22 0.5 12.011
67 opls_236 4 GLY O 22 -0.5 15.9994 ; qtot 2
; residue 5 ARG rtp ARG q +1.0
68 opls_238 5 ARG N 23 -0.5 14.0067
69 opls_241 5 ARG H 23 0.3 1.008
70 opls_224B 5 ARG CA 23 0.14 12.011
71 opls_140 5 ARG HA 23 0.06 1.008
72 opls_136 5 ARG CB 24 -0.12 12.011
73 opls_140 5 ARG HB1 24 0.06 1.008
74 opls_140 5 ARG HB2 24 0.06 1.008
75 opls_308 5 ARG CG 25 -0.05 12.011
76 opls_140 5 ARG HG1 25 0.06 1.008
77 opls_140 5 ARG HG2 25 0.06 1.008
78 opls_307 5 ARG CD 26 0.19 12.011
79 opls_140 5 ARG HD1 26 0.06 1.008
80 opls_140 5 ARG HD2 26 0.06 1.008
81 opls_303 5 ARG NE 27 -0.7 14.0067
82 opls_304 5 ARG HE 27 0.44 1.008
83 opls_302 5 ARG CZ 27 0.64 12.011
84 opls_300 5 ARG NH1 28 -0.8 14.0067
85 opls_301 5 ARG HH11 28 0.46 1.008
86 opls_301 5 ARG HH12 28 0.46 1.008
87 opls_300 5 ARG NH2 29 -0.8 14.0067
88 opls_301 5 ARG HH21 29 0.46 1.008
89 opls_301 5 ARG HH22 29 0.46 1.008
90 opls_235 5 ARG C 30 0.5 12.011
91 opls_236 5 ARG O 30 -0.5 15.9994 ; qtot 3
; residue 6 CYS rtp CYS2 q 0.0
92 opls_238 6 CYS N 31 -0.5 14.0067
93 opls_241 6 CYS H 31 0.3 1.008
94 opls_224B 6 CYS CA 31 0.14 12.011
95 opls_140 6 CYS HA 31 0.06 1.008
96 opls_214 6 CYS CB 32 0.0975 12.011
97 opls_140 6 CYS HB1 32 0.06 1.008
98 opls_140 6 CYS HB2 32 0.06 1.008
99 opls_203 6 CYS SG 32 -0.2175 32.06
100 opls_235 6 CYS C 33 0.5 12.011
101 opls_236 6 CYS O 33 -0.5 15.9994 ; qtot 3
; residue 7 GLU rtp GLU q -1.0
102 opls_238 7 GLU N 34 -0.5 14.0067
103 opls_241 7 GLU H 34 0.3 1.008
104 opls_224B 7 GLU CA 34 0.14 12.011
105 opls_140 7 GLU HA 34 0.06 1.008
106 opls_136 7 GLU CB 35 -0.12 12.011
107 opls_140 7 GLU HB1 35 0.06 1.008
108 opls_140 7 GLU HB2 35 0.06 1.008
109 opls_274 7 GLU CG 36 -0.22 12.011
110 opls_140 7 GLU HG1 36 0.06 1.008
111 opls_140 7 GLU HG2 36 0.06 1.008
112 opls_271 7 GLU CD 37 0.7 12.011
113 opls_272 7 GLU OE1 37 -0.8 15.9994
114 opls_272 7 GLU OE2 37 -0.8 15.9994
115 opls_235 7 GLU C 38 0.5 12.011
116 opls_236 7 GLU O 38 -0.5 15.9994 ; qtot 2
; residue 8 LEU rtp LEU q 0.0
117 opls_238 8 LEU N 39 -0.5 14.0067
118 opls_241 8 LEU H 39 0.3 1.008
119 opls_224B 8 LEU CA 39 0.14 12.011
120 opls_140 8 LEU HA 39 0.06 1.008
121 opls_136 8 LEU CB 40 -0.12 12.011
122 opls_140 8 LEU HB1 40 0.06 1.008
123 opls_140 8 LEU HB2 40 0.06 1.008
124 opls_137 8 LEU CG 41 -0.06 12.011
125 opls_140 8 LEU HG 41 0.06 1.008
126 opls_135 8 LEU CD1 42 -0.18 12.011
127 opls_140 8 LEU HD11 42 0.06 1.008
128 opls_140 8 LEU HD12 42 0.06 1.008
129 opls_140 8 LEU HD13 42 0.06 1.008
130 opls_135 8 LEU CD2 43 -0.18 12.011
131 opls_140 8 LEU HD21 43 0.06 1.008
132 opls_140 8 LEU HD22 43 0.06 1.008
133 opls_140 8 LEU HD23 43 0.06 1.008
134 opls_235 8 LEU C 44 0.5 12.011
135 opls_236 8 LEU O 44 -0.5 15.9994 ; qtot 2
; residue 9 ALA rtp ALA q 0.0
136 opls_238 9 ALA N 45 -0.5 14.0067
137 opls_241 9 ALA H 45 0.3 1.008
138 opls_224B 9 ALA CA 45 0.14 12.011
139 opls_140 9 ALA HA 45 0.06 1.008
140 opls_135 9 ALA CB 46 -0.18 12.011
141 opls_140 9 ALA HB1 46 0.06 1.008
142 opls_140 9 ALA HB2 46 0.06 1.008
143 opls_140 9 ALA HB3 46 0.06 1.008
144 opls_235 9 ALA C 47 0.5 12.011
145 opls_236 9 ALA O 47 -0.5 15.9994 ; qtot 2
; residue 10 ALA rtp ALA q 0.0
146 opls_238 10 ALA N 48 -0.5 14.0067
147 opls_241 10 ALA H 48 0.3 1.008
148 opls_224B 10 ALA CA 48 0.14 12.011
149 opls_140 10 ALA HA 48 0.06 1.008
150 opls_135 10 ALA CB 49 -0.18 12.011
151 opls_140 10 ALA HB1 49 0.06 1.008
152 opls_140 10 ALA HB2 49 0.06 1.008
153 opls_140 10 ALA HB3 49 0.06 1.008
154 opls_235 10 ALA C 50 0.5 12.011
155 opls_236 10 ALA O 50 -0.5 15.9994 ; qtot 2
; residue 11 ALA rtp ALA q 0.0
156 opls_238 11 ALA N 51 -0.5 14.0067
157 opls_241 11 ALA H 51 0.3 1.008
158 opls_224B 11 ALA CA 51 0.14 12.011
159 opls_140 11 ALA HA 51 0.06 1.008
160 opls_135 11 ALA CB 52 -0.18 12.011
161 opls_140 11 ALA HB1 52 0.06 1.008
162 opls_140 11 ALA HB2 52 0.06 1.008
163 opls_140 11 ALA HB3 52 0.06 1.008
164 opls_235 11 ALA C 53 0.5 12.011
165 opls_236 11 ALA O 53 -0.5 15.9994 ; qtot 2
; residue 12 MET rtp MET q 0.0
166 opls_238 12 MET N 54 -0.5 14.0067
167 opls_241 12 MET H 54 0.3 1.008
168 opls_224B 12 MET CA 54 0.14 12.011
169 opls_140 12 MET HA 54 0.06 1.008
170 opls_136 12 MET CB 55 -0.12 12.011
171 opls_140 12 MET HB1 55 0.06 1.008
172 opls_140 12 MET HB2 55 0.06 1.008
173 opls_210 12 MET CG 56 0.048 12.011
174 opls_140 12 MET HG1 56 0.06 1.008
175 opls_140 12 MET HG2 56 0.06 1.008
176 opls_202 12 MET SD 57 -0.335 32.06
177 opls_209 12 MET CE 58 -0.013 12.011
178 opls_140 12 MET HE1 58 0.06 1.008
179 opls_140 12 MET HE2 58 0.06 1.008
180 opls_140 12 MET HE3 58 0.06 1.008
181 opls_235 12 MET C 59 0.5 12.011
182 opls_236 12 MET O 59 -0.5 15.9994 ; qtot 2
; residue 13 LYS rtp LYSH q +1.0
183 opls_238 13 LYS N 60 -0.5 14.0067
184 opls_241 13 LYS H 60 0.3 1.008
185 opls_224B 13 LYS CA 60 0.14 12.011
186 opls_140 13 LYS HA 60 0.06 1.008
187 opls_136 13 LYS CB 61 -0.12 12.011
188 opls_140 13 LYS HB1 61 0.06 1.008
189 opls_140 13 LYS HB2 61 0.06 1.008
190 opls_136 13 LYS CG 62 -0.12 12.011
191 opls_140 13 LYS HG1 62 0.06 1.008
192 opls_140 13 LYS HG2 62 0.06 1.008
193 opls_136 13 LYS CD 63 -0.12 12.011
194 opls_140 13 LYS HD1 63 0.06 1.008
195 opls_140 13 LYS HD2 63 0.06 1.008
196 opls_292 13 LYS CE 64 0.19 12.011
197 opls_140 13 LYS HE1 64 0.06 1.008
198 opls_140 13 LYS HE2 64 0.06 1.008
199 opls_287 13 LYS NZ 65 -0.3 14.0067
200 opls_290 13 LYS HZ1 65 0.33 1.008
201 opls_290 13 LYS HZ2 65 0.33 1.008
202 opls_290 13 LYS HZ3 65 0.33 1.008
203 opls_235 13 LYS C 66 0.5 12.011
204 opls_236 13 LYS O 66 -0.5 15.9994 ; qtot 3
; residue 14 ARG rtp ARG q +1.0
205 opls_238 14 ARG N 67 -0.5 14.0067
206 opls_241 14 ARG H 67 0.3 1.008
207 opls_224B 14 ARG CA 67 0.14 12.011
208 opls_140 14 ARG HA 67 0.06 1.008
209 opls_136 14 ARG CB 68 -0.12 12.011
210 opls_140 14 ARG HB1 68 0.06 1.008
211 opls_140 14 ARG HB2 68 0.06 1.008
212 opls_308 14 ARG CG 69 -0.05 12.011
213 opls_140 14 ARG HG1 69 0.06 1.008
214 opls_140 14 ARG HG2 69 0.06 1.008
215 opls_307 14 ARG CD 70 0.19 12.011
216 opls_140 14 ARG HD1 70 0.06 1.008
217 opls_140 14 ARG HD2 70 0.06 1.008
218 opls_303 14 ARG NE 71 -0.7 14.0067
219 opls_304 14 ARG HE 71 0.44 1.008
220 opls_302 14 ARG CZ 71 0.64 12.011
221 opls_300 14 ARG NH1 72 -0.8 14.0067
222 opls_301 14 ARG HH11 72 0.46 1.008
223 opls_301 14 ARG HH12 72 0.46 1.008
224 opls_300 14 ARG NH2 73 -0.8 14.0067
225 opls_301 14 ARG HH21 73 0.46 1.008
226 opls_301 14 ARG HH22 73 0.46 1.008
227 opls_235 14 ARG C 74 0.5 12.011
228 opls_236 14 ARG O 74 -0.5 15.9994 ; qtot 4
; residue 15 HIS rtp HISE q 0.0
229 opls_238 15 HIS N 75 -0.5 14.0067
230 opls_241 15 HIS H 75 0.3 1.008
231 opls_224B 15 HIS CA 75 0.14 12.011
232 opls_140 15 HIS HA 75 0.06 1.008
233 opls_505 15 HIS CB 76 -0.005 12.011
234 opls_140 15 HIS HB1 76 0.06 1.008
235 opls_140 15 HIS HB2 76 0.06 1.008
236 opls_507 15 HIS CG 77 -0.015 12.011
237 opls_511 15 HIS ND1 77 -0.49 14.0067
238 opls_508 15 HIS CD2 78 0.015 12.011
239 opls_146 15 HIS HD2 78 0.115 1.008
240 opls_506 15 HIS CE1 79 0.295 12.011
241 opls_146 15 HIS HE1 79 0.115 1.008
242 opls_503 15 HIS NE2 80 -0.57 14.0067
243 opls_504 15 HIS HE2 80 0.42 1.008
244 opls_235 15 HIS C 81 0.5 12.011
245 opls_236 15 HIS O 81 -0.5 15.9994 ; qtot 4
; residue 16 GLY rtp GLY q 0.0
246 opls_238 16 GLY N 82 -0.5 14.0067
247 opls_241 16 GLY H 82 0.3 1.008
248 opls_223B 16 GLY CA 82 0.08 12.011
249 opls_140 16 GLY HA1 82 0.06 1.008
250 opls_140 16 GLY HA2 82 0.06 1.008
251 opls_235 16 GLY C 83 0.5 12.011
252 opls_236 16 GLY O 83 -0.5 15.9994 ; qtot 4
; residue 17 LEU rtp LEU q 0.0
253 opls_238 17 LEU N 84 -0.5 14.0067
254 opls_241 17 LEU H 84 0.3 1.008
255 opls_224B 17 LEU CA 84 0.14 12.011
256 opls_140 17 LEU HA 84 0.06 1.008
257 opls_136 17 LEU CB 85 -0.12 12.011
258 opls_140 17 LEU HB1 85 0.06 1.008
259 opls_140 17 LEU HB2 85 0.06 1.008
260 opls_137 17 LEU CG 86 -0.06 12.011
261 opls_140 17 LEU HG 86 0.06 1.008
262 opls_135 17 LEU CD1 87 -0.18 12.011
263 opls_140 17 LEU HD11 87 0.06 1.008
264 opls_140 17 LEU HD12 87 0.06 1.008
265 opls_140 17 LEU HD13 87 0.06 1.008
266 opls_135 17 LEU CD2 88 -0.18 12.011
267 opls_140 17 LEU HD21 88 0.06 1.008
268 opls_140 17 LEU HD22 88 0.06 1.008
269 opls_140 17 LEU HD23 88 0.06 1.008
270 opls_235 17 LEU C 89 0.5 12.011
271 opls_236 17 LEU O 89 -0.5 15.9994 ; qtot 4
; residue 18 ASP rtp ASP q -1.0
272 opls_238 18 ASP N 90 -0.5 14.0067
273 opls_241 18 ASP H 90 0.3 1.008
274 opls_224B 18 ASP CA 90 0.14 12.011
275 opls_140 18 ASP HA 90 0.06 1.008
276 opls_274 18 ASP CB 91 -0.22 12.011
277 opls_140 18 ASP HB1 91 0.06 1.008
278 opls_140 18 ASP HB2 91 0.06 1.008
279 opls_271 18 ASP CG 92 0.7 12.011
280 opls_272 18 ASP OD1 92 -0.8 15.9994
281 opls_272 18 ASP OD2 92 -0.8 15.9994
282 opls_235 18 ASP C 93 0.5 12.011
283 opls_236 18 ASP O 93 -0.5 15.9994 ; qtot 3
; residue 19 ASN rtp ASN q 0.0
284 opls_238 19 ASN N 94 -0.5 14.0067
285 opls_241 19 ASN H 94 0.3 1.008
286 opls_224B 19 ASN CA 95 0.14 12.011
287 opls_140 19 ASN HA 95 0.06 1.008
288 opls_136 19 ASN CB 96 -0.12 12.011
289 opls_140 19 ASN HB1 96 0.06 1.008
290 opls_140 19 ASN HB2 96 0.06 1.008
291 opls_235 19 ASN CG 97 0.5 12.011
292 opls_236 19 ASN OD1 97 -0.5 15.9994
293 opls_237 19 ASN ND2 98 -0.76 14.0067
294 opls_240 19 ASN HD21 98 0.38 1.008
295 opls_240 19 ASN HD22 98 0.38 1.008
296 opls_235 19 ASN C 99 0.5 12.011
297 opls_236 19 ASN O 99 -0.5 15.9994 ; qtot 3
; residue 20 TYR rtp TYR q 0.0
298 opls_238 20 TYR N 100 -0.5 14.0067
299 opls_241 20 TYR H 100 0.3 1.008
300 opls_224B 20 TYR CA 100 0.14 12.011
301 opls_140 20 TYR HA 100 0.06 1.008
302 opls_149 20 TYR CB 101 -0.005 12.011
303 opls_140 20 TYR HB1 101 0.06 1.008
304 opls_140 20 TYR HB2 101 0.06 1.008
305 opls_145 20 TYR CG 101 -0.115 12.011
306 opls_145 20 TYR CD1 102 -0.115 12.011
307 opls_146 20 TYR HD1 102 0.115 1.008
308 opls_145 20 TYR CD2 103 -0.115 12.011
309 opls_146 20 TYR HD2 103 0.115 1.008
310 opls_145 20 TYR CE1 104 -0.115 12.011
311 opls_146 20 TYR HE1 104 0.115 1.008
312 opls_145 20 TYR CE2 105 -0.115 12.011
313 opls_146 20 TYR HE2 105 0.115 1.008
314 opls_166 20 TYR CZ 106 0.15 12.011
315 opls_167 20 TYR OH 106 -0.585 15.9994
316 opls_168 20 TYR HH 106 0.435 1.008
317 opls_235 20 TYR C 107 0.5 12.011
318 opls_236 20 TYR O 107 -0.5 15.9994 ; qtot 3
; residue 21 ARG rtp ARG q +1.0
319 opls_238 21 ARG N 108 -0.5 14.0067
320 opls_241 21 ARG H 108 0.3 1.008
321 opls_224B 21 ARG CA 108 0.14 12.011
322 opls_140 21 ARG HA 108 0.06 1.008
323 opls_136 21 ARG CB 109 -0.12 12.011
324 opls_140 21 ARG HB1 109 0.06 1.008
325 opls_140 21 ARG HB2 109 0.06 1.008
326 opls_308 21 ARG CG 110 -0.05 12.011
327 opls_140 21 ARG HG1 110 0.06 1.008
328 opls_140 21 ARG HG2 110 0.06 1.008
329 opls_307 21 ARG CD 111 0.19 12.011
330 opls_140 21 ARG HD1 111 0.06 1.008
331 opls_140 21 ARG HD2 111 0.06 1.008
332 opls_303 21 ARG NE 112 -0.7 14.0067
333 opls_304 21 ARG HE 112 0.44 1.008
334 opls_302 21 ARG CZ 112 0.64 12.011
335 opls_300 21 ARG NH1 113 -0.8 14.0067
336 opls_301 21 ARG HH11 113 0.46 1.008
337 opls_301 21 ARG HH12 113 0.46 1.008
338 opls_300 21 ARG NH2 114 -0.8 14.0067
339 opls_301 21 ARG HH21 114 0.46 1.008
340 opls_301 21 ARG HH22 114 0.46 1.008
341 opls_235 21 ARG C 115 0.5 12.011
342 opls_236 21 ARG O 115 -0.5 15.9994 ; qtot 4
; residue 22 GLY rtp GLY q 0.0
343 opls_238 22 GLY N 116 -0.5 14.0067
344 opls_241 22 GLY H 116 0.3 1.008
345 opls_223B 22 GLY CA 116 0.08 12.011
346 opls_140 22 GLY HA1 116 0.06 1.008
347 opls_140 22 GLY HA2 116 0.06 1.008
348 opls_235 22 GLY C 117 0.5 12.011
349 opls_236 22 GLY O 117 -0.5 15.9994 ; qtot 4
; residue 23 TYR rtp TYR q 0.0
350 opls_238 23 TYR N 118 -0.5 14.0067
351 opls_241 23 TYR H 118 0.3 1.008
352 opls_224B 23 TYR CA 118 0.14 12.011
353 opls_140 23 TYR HA 118 0.06 1.008
354 opls_149 23 TYR CB 119 -0.005 12.011
355 opls_140 23 TYR HB1 119 0.06 1.008
356 opls_140 23 TYR HB2 119 0.06 1.008
357 opls_145 23 TYR CG 119 -0.115 12.011
358 opls_145 23 TYR CD1 120 -0.115 12.011
359 opls_146 23 TYR HD1 120 0.115 1.008
360 opls_145 23 TYR CD2 121 -0.115 12.011
361 opls_146 23 TYR HD2 121 0.115 1.008
362 opls_145 23 TYR CE1 122 -0.115 12.011
363 opls_146 23 TYR HE1 122 0.115 1.008
364 opls_145 23 TYR CE2 123 -0.115 12.011
365 opls_146 23 TYR HE2 123 0.115 1.008
366 opls_166 23 TYR CZ 124 0.15 12.011
367 opls_167 23 TYR OH 124 -0.585 15.9994
368 opls_168 23 TYR HH 124 0.435 1.008
369 opls_235 23 TYR C 125 0.5 12.011
370 opls_236 23 TYR O 125 -0.5 15.9994 ; qtot 4
; residue 24 SER rtp SER q 0.0
371 opls_238 24 SER N 126 -0.5 14.0067
372 opls_241 24 SER H 126 0.3 1.008
373 opls_224B 24 SER CA 126 0.14 12.011
374 opls_140 24 SER HA 126 0.06 1.008
375 opls_157 24 SER CB 127 0.145 12.011
376 opls_140 24 SER HB1 127 0.06 1.008
377 opls_140 24 SER HB2 127 0.06 1.008
378 opls_154 24 SER OG 128 -0.683 15.9994
379 opls_155 24 SER HG 128 0.418 1.008
380 opls_235 24 SER C 129 0.5 12.011
381 opls_236 24 SER O 129 -0.5 15.9994 ; qtot 4
; residue 25 LEU rtp LEU q 0.0
382 opls_238 25 LEU N 130 -0.5 14.0067
383 opls_241 25 LEU H 130 0.3 1.008
384 opls_224B 25 LEU CA 130 0.14 12.011
385 opls_140 25 LEU HA 130 0.06 1.008
386 opls_136 25 LEU CB 131 -0.12 12.011
387 opls_140 25 LEU HB1 131 0.06 1.008
388 opls_140 25 LEU HB2 131 0.06 1.008
389 opls_137 25 LEU CG 132 -0.06 12.011
390 opls_140 25 LEU HG 132 0.06 1.008
391 opls_135 25 LEU CD1 133 -0.18 12.011
392 opls_140 25 LEU HD11 133 0.06 1.008
393 opls_140 25 LEU HD12 133 0.06 1.008
394 opls_140 25 LEU HD13 133 0.06 1.008
395 opls_135 25 LEU CD2 134 -0.18 12.011
396 opls_140 25 LEU HD21 134 0.06 1.008
397 opls_140 25 LEU HD22 134 0.06 1.008
398 opls_140 25 LEU HD23 134 0.06 1.008
399 opls_235 25 LEU C 135 0.5 12.011
400 opls_236 25 LEU O 135 -0.5 15.9994 ; qtot 4
; residue 26 GLY rtp GLY q 0.0
401 opls_238 26 GLY N 136 -0.5 14.0067
402 opls_241 26 GLY H 136 0.3 1.008
403 opls_223B 26 GLY CA 136 0.08 12.011
404 opls_140 26 GLY HA1 136 0.06 1.008
405 opls_140 26 GLY HA2 136 0.06 1.008
406 opls_235 26 GLY C 137 0.5 12.011
407 opls_236 26 GLY O 137 -0.5 15.9994 ; qtot 4
; residue 27 ASN rtp ASN q 0.0
408 opls_238 27 ASN N 138 -0.5 14.0067
409 opls_241 27 ASN H 138 0.3 1.008
410 opls_224B 27 ASN CA 139 0.14 12.011
411 opls_140 27 ASN HA 139 0.06 1.008
412 opls_136 27 ASN CB 140 -0.12 12.011
413 opls_140 27 ASN HB1 140 0.06 1.008
414 opls_140 27 ASN HB2 140 0.06 1.008
415 opls_235 27 ASN CG 141 0.5 12.011
416 opls_236 27 ASN OD1 141 -0.5 15.9994
417 opls_237 27 ASN ND2 142 -0.76 14.0067
418 opls_240 27 ASN HD21 142 0.38 1.008
419 opls_240 27 ASN HD22 142 0.38 1.008
420 opls_235 27 ASN C 143 0.5 12.011
421 opls_236 27 ASN O 143 -0.5 15.9994 ; qtot 4
; residue 28 TRP rtp TRP q 0.0
422 opls_238 28 TRP N 144 -0.5 14.0067
423 opls_241 28 TRP H 144 0.3 1.008
424 opls_224B 28 TRP CA 144 0.14 12.011
425 opls_140 28 TRP HA 144 0.06 1.008
426 opls_136 28 TRP CB 145 -0.12 12.011
427 opls_140 28 TRP HB1 145 0.06 1.008
428 opls_140 28 TRP HB2 145 0.06 1.008
429 opls_500 28 TRP CG 146 0.075 12.011
430 opls_514 28 TRP CD1 147 -0.115 12.011
431 opls_146 28 TRP HD1 147 0.115 1.008
432 opls_501 28 TRP CD2 148 -0.055 12.011
433 opls_503 28 TRP NE1 149 -0.57 14.0067
434 opls_504 28 TRP HE1 149 0.42 1.008
435 opls_502 28 TRP CE2 149 0.13 12.011
436 opls_145 28 TRP CE3 150 -0.115 12.011
437 opls_146 28 TRP HE3 150 0.115 1.008
438 opls_145 28 TRP CZ2 151 -0.115 12.011
439 opls_146 28 TRP HZ2 151 0.115 1.008
440 opls_145 28 TRP CZ3 152 -0.115 12.011
441 opls_146 28 TRP HZ3 152 0.115 1.008
442 opls_145 28 TRP CH2 153 -0.115 12.011
443 opls_146 28 TRP HH2 153 0.115 1.008
444 opls_235 28 TRP C 154 0.5 12.011
445 opls_236 28 TRP O 154 -0.5 15.9994 ; qtot 4
; residue 29 VAL rtp VAL q 0.0
446 opls_238 29 VAL N 155 -0.5 14.0067
447 opls_241 29 VAL H 155 0.3 1.008
448 opls_224B 29 VAL CA 155 0.14 12.011
449 opls_140 29 VAL HA 155 0.06 1.008
450 opls_137 29 VAL CB 156 -0.06 12.011
451 opls_140 29 VAL HB 156 0.06 1.008
452 opls_135 29 VAL CG1 157 -0.18 12.011
453 opls_140 29 VAL HG11 157 0.06 1.008
454 opls_140 29 VAL HG12 157 0.06 1.008
455 opls_140 29 VAL HG13 157 0.06 1.008
456 opls_135 29 VAL CG2 158 -0.18 12.011
457 opls_140 29 VAL HG21 158 0.06 1.008
458 opls_140 29 VAL HG22 158 0.06 1.008
459 opls_140 29 VAL HG23 158 0.06 1.008
460 opls_235 29 VAL C 159 0.5 12.011
461 opls_236 29 VAL O 159 -0.5 15.9994 ; qtot 4
; residue 30 CYS rtp CYS2 q 0.0
462 opls_238 30 CYS N 160 -0.5 14.0067
463 opls_241 30 CYS H 160 0.3 1.008
464 opls_224B 30 CYS CA 160 0.14 12.011
465 opls_140 30 CYS HA 160 0.06 1.008
466 opls_214 30 CYS CB 161 0.0975 12.011
467 opls_140 30 CYS HB1 161 0.06 1.008
468 opls_140 30 CYS HB2 161 0.06 1.008
469 opls_203 30 CYS SG 161 -0.2175 32.06
470 opls_235 30 CYS C 162 0.5 12.011
471 opls_236 30 CYS O 162 -0.5 15.9994 ; qtot 4
; residue 31 ALA rtp ALA q 0.0
472 opls_238 31 ALA N 163 -0.5 14.0067
473 opls_241 31 ALA H 163 0.3 1.008
474 opls_224B 31 ALA CA 163 0.14 12.011
475 opls_140 31 ALA HA 163 0.06 1.008
476 opls_135 31 ALA CB 164 -0.18 12.011
477 opls_140 31 ALA HB1 164 0.06 1.008
478 opls_140 31 ALA HB2 164 0.06 1.008
479 opls_140 31 ALA HB3 164 0.06 1.008
480 opls_235 31 ALA C 165 0.5 12.011
481 opls_236 31 ALA O 165 -0.5 15.9994 ; qtot 4
; residue 32 ALA rtp ALA q 0.0
482 opls_238 32 ALA N 166 -0.5 14.0067
483 opls_241 32 ALA H 166 0.3 1.008
484 opls_224B 32 ALA CA 166 0.14 12.011
485 opls_140 32 ALA HA 166 0.06 1.008
486 opls_135 32 ALA CB 167 -0.18 12.011
487 opls_140 32 ALA HB1 167 0.06 1.008
488 opls_140 32 ALA HB2 167 0.06 1.008
489 opls_140 32 ALA HB3 167 0.06 1.008
490 opls_235 32 ALA C 168 0.5 12.011
491 opls_236 32 ALA O 168 -0.5 15.9994 ; qtot 4
; residue 33 LYS rtp LYSH q +1.0
492 opls_238 33 LYS N 169 -0.5 14.0067
493 opls_241 33 LYS H 169 0.3 1.008
494 opls_224B 33 LYS CA 169 0.14 12.011
495 opls_140 33 LYS HA 169 0.06 1.008
496 opls_136 33 LYS CB 170 -0.12 12.011
497 opls_140 33 LYS HB1 170 0.06 1.008
498 opls_140 33 LYS HB2 170 0.06 1.008
499 opls_136 33 LYS CG 171 -0.12 12.011
500 opls_140 33 LYS HG1 171 0.06 1.008
501 opls_140 33 LYS HG2 171 0.06 1.008
502 opls_136 33 LYS CD 172 -0.12 12.011
503 opls_140 33 LYS HD1 172 0.06 1.008
504 opls_140 33 LYS HD2 172 0.06 1.008
505 opls_292 33 LYS CE 173 0.19 12.011
506 opls_140 33 LYS HE1 173 0.06 1.008
507 opls_140 33 LYS HE2 173 0.06 1.008
508 opls_287 33 LYS NZ 174 -0.3 14.0067
509 opls_290 33 LYS HZ1 174 0.33 1.008
510 opls_290 33 LYS HZ2 174 0.33 1.008
511 opls_290 33 LYS HZ3 174 0.33 1.008
512 opls_235 33 LYS C 175 0.5 12.011
513 opls_236 33 LYS O 175 -0.5 15.9994 ; qtot 5
; residue 34 PHE rtp PHE q 0.0
514 opls_238 34 PHE N 176 -0.5 14.0067
515 opls_241 34 PHE H 176 0.3 1.008
516 opls_224B 34 PHE CA 176 0.14 12.011
517 opls_140 34 PHE HA 176 0.06 1.008
518 opls_149 34 PHE CB 177 -0.005 12.011
519 opls_140 34 PHE HB1 177 0.06 1.008
520 opls_140 34 PHE HB2 177 0.06 1.008
521 opls_145 34 PHE CG 177 -0.115 12.011
522 opls_145 34 PHE CD1 178 -0.115 12.011
523 opls_146 34 PHE HD1 178 0.115 1.008
524 opls_145 34 PHE CD2 179 -0.115 12.011
525 opls_146 34 PHE HD2 179 0.115 1.008
526 opls_145 34 PHE CE1 180 -0.115 12.011
527 opls_146 34 PHE HE1 180 0.115 1.008
528 opls_145 34 PHE CE2 181 -0.115 12.011
529 opls_146 34 PHE HE2 181 0.115 1.008
530 opls_145 34 PHE CZ 182 -0.115 12.011
531 opls_146 34 PHE HZ 182 0.115 1.008
532 opls_235 34 PHE C 183 0.5 12.011
533 opls_236 34 PHE O 183 -0.5 15.9994 ; qtot 5
; residue 35 GLU rtp GLU q -1.0
534 opls_238 35 GLU N 184 -0.5 14.0067
535 opls_241 35 GLU H 184 0.3 1.008
536 opls_224B 35 GLU CA 184 0.14 12.011
537 opls_140 35 GLU HA 184 0.06 1.008
538 opls_136 35 GLU CB 185 -0.12 12.011
539 opls_140 35 GLU HB1 185 0.06 1.008
540 opls_140 35 GLU HB2 185 0.06 1.008
541 opls_274 35 GLU CG 186 -0.22 12.011
542 opls_140 35 GLU HG1 186 0.06 1.008
543 opls_140 35 GLU HG2 186 0.06 1.008
544 opls_271 35 GLU CD 187 0.7 12.011
545 opls_272 35 GLU OE1 187 -0.8 15.9994
546 opls_272 35 GLU OE2 187 -0.8 15.9994
547 opls_235 35 GLU C 188 0.5 12.011
548 opls_236 35 GLU O 188 -0.5 15.9994 ; qtot 4
; residue 36 SER rtp SER q 0.0
549 opls_238 36 SER N 189 -0.5 14.0067
550 opls_241 36 SER H 189 0.3 1.008
551 opls_224B 36 SER CA 189 0.14 12.011
552 opls_140 36 SER HA 189 0.06 1.008
553 opls_157 36 SER CB 190 0.145 12.011
554 opls_140 36 SER HB1 190 0.06 1.008
555 opls_140 36 SER HB2 190 0.06 1.008
556 opls_154 36 SER OG 191 -0.683 15.9994
557 opls_155 36 SER HG 191 0.418 1.008
558 opls_235 36 SER C 192 0.5 12.011
559 opls_236 36 SER O 192 -0.5 15.9994 ; qtot 4
; residue 37 ASN rtp ASN q 0.0
560 opls_238 37 ASN N 193 -0.5 14.0067
561 opls_241 37 ASN H 193 0.3 1.008
562 opls_224B 37 ASN CA 194 0.14 12.011
563 opls_140 37 ASN HA 194 0.06 1.008
564 opls_136 37 ASN CB 195 -0.12 12.011
565 opls_140 37 ASN HB1 195 0.06 1.008
566 opls_140 37 ASN HB2 195 0.06 1.008
567 opls_235 37 ASN CG 196 0.5 12.011
568 opls_236 37 ASN OD1 196 -0.5 15.9994
569 opls_237 37 ASN ND2 197 -0.76 14.0067
570 opls_240 37 ASN HD21 197 0.38 1.008
571 opls_240 37 ASN HD22 197 0.38 1.008
572 opls_235 37 ASN C 198 0.5 12.011
573 opls_236 37 ASN O 198 -0.5 15.9994 ; qtot 4
; residue 38 PHE rtp PHE q 0.0
574 opls_238 38 PHE N 199 -0.5 14.0067
575 opls_241 38 PHE H 199 0.3 1.008
576 opls_224B 38 PHE CA 199 0.14 12.011
577 opls_140 38 PHE HA 199 0.06 1.008
578 opls_149 38 PHE CB 200 -0.005 12.011
579 opls_140 38 PHE HB1 200 0.06 1.008
580 opls_140 38 PHE HB2 200 0.06 1.008
581 opls_145 38 PHE CG 200 -0.115 12.011
582 opls_145 38 PHE CD1 201 -0.115 12.011
583 opls_146 38 PHE HD1 201 0.115 1.008
584 opls_145 38 PHE CD2 202 -0.115 12.011
585 opls_146 38 PHE HD2 202 0.115 1.008
586 opls_145 38 PHE CE1 203 -0.115 12.011
587 opls_146 38 PHE HE1 203 0.115 1.008
588 opls_145 38 PHE CE2 204 -0.115 12.011
589 opls_146 38 PHE HE2 204 0.115 1.008
590 opls_145 38 PHE CZ 205 -0.115 12.011
591 opls_146 38 PHE HZ 205 0.115 1.008
592 opls_235 38 PHE C 206 0.5 12.011
593 opls_236 38 PHE O 206 -0.5 15.9994 ; qtot 4
; residue 39 ASN rtp ASN q 0.0
594 opls_238 39 ASN N 207 -0.5 14.0067
595 opls_241 39 ASN H 207 0.3 1.008
596 opls_224B 39 ASN CA 208 0.14 12.011
597 opls_140 39 ASN HA 208 0.06 1.008
598 opls_136 39 ASN CB 209 -0.12 12.011
599 opls_140 39 ASN HB1 209 0.06 1.008
600 opls_140 39 ASN HB2 209 0.06 1.008
601 opls_235 39 ASN CG 210 0.5 12.011
602 opls_236 39 ASN OD1 210 -0.5 15.9994
603 opls_237 39 ASN ND2 211 -0.76 14.0067
604 opls_240 39 ASN HD21 211 0.38 1.008
605 opls_240 39 ASN HD22 211 0.38 1.008
606 opls_235 39 ASN C 212 0.5 12.011
607 opls_236 39 ASN O 212 -0.5 15.9994 ; qtot 4
; residue 40 THR rtp THR q 0.0
608 opls_238 40 THR N 213 -0.5 14.0067
609 opls_241 40 THR H 213 0.3 1.008
610 opls_224B 40 THR CA 213 0.14 12.011
611 opls_140 40 THR HA 213 0.06 1.008
612 opls_158 40 THR CB 214 0.205 12.011
613 opls_140 40 THR HB 214 0.06 1.008
614 opls_154 40 THR OG1 214 -0.683 15.9994
615 opls_155 40 THR HG1 214 0.418 1.008
616 opls_135 40 THR CG2 215 -0.18 12.011
617 opls_140 40 THR HG21 215 0.06 1.008
618 opls_140 40 THR HG22 215 0.06 1.008
619 opls_140 40 THR HG23 215 0.06 1.008
620 opls_235 40 THR C 216 0.5 12.011
621 opls_236 40 THR O 216 -0.5 15.9994 ; qtot 4
; residue 41 GLN rtp GLN q 0.0
622 opls_238 41 GLN N 217 -0.5 14.0067
623 opls_241 41 GLN H 217 0.3 1.008
624 opls_224B 41 GLN CA 218 0.14 12.011
625 opls_140 41 GLN HA 218 0.06 1.008
626 opls_136 41 GLN CB 219 -0.12 12.011
627 opls_140 41 GLN HB1 219 0.06 1.008
628 opls_140 41 GLN HB2 219 0.06 1.008
629 opls_136 41 GLN CG 220 -0.12 12.011
630 opls_140 41 GLN HG1 220 0.06 1.008
631 opls_140 41 GLN HG2 220 0.06 1.008
632 opls_235 41 GLN CD 221 0.5 12.011
633 opls_236 41 GLN OE1 221 -0.5 15.9994
634 opls_237 41 GLN NE2 222 -0.76 14.0067
635 opls_240 41 GLN HE21 222 0.38 1.008
636 opls_240 41 GLN HE22 222 0.38 1.008
637 opls_235 41 GLN C 223 0.5 12.011
638 opls_236 41 GLN O 223 -0.5 15.9994 ; qtot 4
; residue 42 ALA rtp ALA q 0.0
639 opls_238 42 ALA N 224 -0.5 14.0067
640 opls_241 42 ALA H 224 0.3 1.008
641 opls_224B 42 ALA CA 224 0.14 12.011
642 opls_140 42 ALA HA 224 0.06 1.008
643 opls_135 42 ALA CB 225 -0.18 12.011
644 opls_140 42 ALA HB1 225 0.06 1.008
645 opls_140 42 ALA HB2 225 0.06 1.008
646 opls_140 42 ALA HB3 225 0.06 1.008
647 opls_235 42 ALA C 226 0.5 12.011
648 opls_236 42 ALA O 226 -0.5 15.9994 ; qtot 4
; residue 43 THR rtp THR q 0.0
649 opls_238 43 THR N 227 -0.5 14.0067
650 opls_241 43 THR H 227 0.3 1.008
651 opls_224B 43 THR CA 227 0.14 12.011
652 opls_140 43 THR HA 227 0.06 1.008
653 opls_158 43 THR CB 228 0.205 12.011
654 opls_140 43 THR HB 228 0.06 1.008
655 opls_154 43 THR OG1 228 -0.683 15.9994
656 opls_155 43 THR HG1 228 0.418 1.008
657 opls_135 43 THR CG2 229 -0.18 12.011
658 opls_140 43 THR HG21 229 0.06 1.008
659 opls_140 43 THR HG22 229 0.06 1.008
660 opls_140 43 THR HG23 229 0.06 1.008
661 opls_235 43 THR C 230 0.5 12.011
662 opls_236 43 THR O 230 -0.5 15.9994 ; qtot 4
; residue 44 ASN rtp ASN q 0.0
663 opls_238 44 ASN N 231 -0.5 14.0067
664 opls_241 44 ASN H 231 0.3 1.008
665 opls_224B 44 ASN CA 232 0.14 12.011
666 opls_140 44 ASN HA 232 0.06 1.008
667 opls_136 44 ASN CB 233 -0.12 12.011
668 opls_140 44 ASN HB1 233 0.06 1.008
669 opls_140 44 ASN HB2 233 0.06 1.008
670 opls_235 44 ASN CG 234 0.5 12.011
671 opls_236 44 ASN OD1 234 -0.5 15.9994
672 opls_237 44 ASN ND2 235 -0.76 14.0067
673 opls_240 44 ASN HD21 235 0.38 1.008
674 opls_240 44 ASN HD22 235 0.38 1.008
675 opls_235 44 ASN C 236 0.5 12.011
676 opls_236 44 ASN O 236 -0.5 15.9994 ; qtot 4
; residue 45 ARG rtp ARG q +1.0
677 opls_238 45 ARG N 237 -0.5 14.0067
678 opls_241 45 ARG H 237 0.3 1.008
679 opls_224B 45 ARG CA 237 0.14 12.011
680 opls_140 45 ARG HA 237 0.06 1.008
681 opls_136 45 ARG CB 238 -0.12 12.011
682 opls_140 45 ARG HB1 238 0.06 1.008
683 opls_140 45 ARG HB2 238 0.06 1.008
684 opls_308 45 ARG CG 239 -0.05 12.011
685 opls_140 45 ARG HG1 239 0.06 1.008
686 opls_140 45 ARG HG2 239 0.06 1.008
687 opls_307 45 ARG CD 240 0.19 12.011
688 opls_140 45 ARG HD1 240 0.06 1.008
689 opls_140 45 ARG HD2 240 0.06 1.008
690 opls_303 45 ARG NE 241 -0.7 14.0067
691 opls_304 45 ARG HE 241 0.44 1.008
692 opls_302 45 ARG CZ 241 0.64 12.011
693 opls_300 45 ARG NH1 242 -0.8 14.0067
694 opls_301 45 ARG HH11 242 0.46 1.008
695 opls_301 45 ARG HH12 242 0.46 1.008
696 opls_300 45 ARG NH2 243 -0.8 14.0067
697 opls_301 45 ARG HH21 243 0.46 1.008
698 opls_301 45 ARG HH22 243 0.46 1.008
699 opls_235 45 ARG C 244 0.5 12.011
700 opls_236 45 ARG O 244 -0.5 15.9994 ; qtot 5
; residue 46 ASN rtp ASN q 0.0
701 opls_238 46 ASN N 245 -0.5 14.0067
702 opls_241 46 ASN H 245 0.3 1.008
703 opls_224B 46 ASN CA 246 0.14 12.011
704 opls_140 46 ASN HA 246 0.06 1.008
705 opls_136 46 ASN CB 247 -0.12 12.011
706 opls_140 46 ASN HB1 247 0.06 1.008
707 opls_140 46 ASN HB2 247 0.06 1.008
708 opls_235 46 ASN CG 248 0.5 12.011
709 opls_236 46 ASN OD1 248 -0.5 15.9994
710 opls_237 46 ASN ND2 249 -0.76 14.0067
711 opls_240 46 ASN HD21 249 0.38 1.008
712 opls_240 46 ASN HD22 249 0.38 1.008
713 opls_235 46 ASN C 250 0.5 12.011
714 opls_236 46 ASN O 250 -0.5 15.9994 ; qtot 5
; residue 47 THR rtp THR q 0.0
715 opls_238 47 THR N 251 -0.5 14.0067
716 opls_241 47 THR H 251 0.3 1.008
717 opls_224B 47 THR CA 251 0.14 12.011
718 opls_140 47 THR HA 251 0.06 1.008
719 opls_158 47 THR CB 252 0.205 12.011
720 opls_140 47 THR HB 252 0.06 1.008
721 opls_154 47 THR OG1 252 -0.683 15.9994
722 opls_155 47 THR HG1 252 0.418 1.008
723 opls_135 47 THR CG2 253 -0.18 12.011
724 opls_140 47 THR HG21 253 0.06 1.008
725 opls_140 47 THR HG22 253 0.06 1.008
726 opls_140 47 THR HG23 253 0.06 1.008
727 opls_235 47 THR C 254 0.5 12.011
728 opls_236 47 THR O 254 -0.5 15.9994 ; qtot 5
; residue 48 ASP rtp ASP q -1.0
729 opls_238 48 ASP N 255 -0.5 14.0067
730 opls_241 48 ASP H 255 0.3 1.008
731 opls_224B 48 ASP CA 255 0.14 12.011
732 opls_140 48 ASP HA 255 0.06 1.008
733 opls_274 48 ASP CB 256 -0.22 12.011
734 opls_140 48 ASP HB1 256 0.06 1.008
735 opls_140 48 ASP HB2 256 0.06 1.008
736 opls_271 48 ASP CG 257 0.7 12.011
737 opls_272 48 ASP OD1 257 -0.8 15.9994
738 opls_272 48 ASP OD2 257 -0.8 15.9994
739 opls_235 48 ASP C 258 0.5 12.011
740 opls_236 48 ASP O 258 -0.5 15.9994 ; qtot 4
; residue 49 GLY rtp GLY q 0.0
741 opls_238 49 GLY N 259 -0.5 14.0067
742 opls_241 49 GLY H 259 0.3 1.008
743 opls_223B 49 GLY CA 259 0.08 12.011
744 opls_140 49 GLY HA1 259 0.06 1.008
745 opls_140 49 GLY HA2 259 0.06 1.008
746 opls_235 49 GLY C 260 0.5 12.011
747 opls_236 49 GLY O 260 -0.5 15.9994 ; qtot 4
; residue 50 SER rtp SER q 0.0
748 opls_238 50 SER N 261 -0.5 14.0067
749 opls_241 50 SER H 261 0.3 1.008
750 opls_224B 50 SER CA 261 0.14 12.011
751 opls_140 50 SER HA 261 0.06 1.008
752 opls_157 50 SER CB 262 0.145 12.011
753 opls_140 50 SER HB1 262 0.06 1.008
754 opls_140 50 SER HB2 262 0.06 1.008
755 opls_154 50 SER OG 263 -0.683 15.9994
756 opls_155 50 SER HG 263 0.418 1.008
757 opls_235 50 SER C 264 0.5 12.011
758 opls_236 50 SER O 264 -0.5 15.9994 ; qtot 4
; residue 51 THR rtp THR q 0.0
759 opls_238 51 THR N 265 -0.5 14.0067
760 opls_241 51 THR H 265 0.3 1.008
761 opls_224B 51 THR CA 265 0.14 12.011
762 opls_140 51 THR HA 265 0.06 1.008
763 opls_158 51 THR CB 266 0.205 12.011
764 opls_140 51 THR HB 266 0.06 1.008
765 opls_154 51 THR OG1 266 -0.683 15.9994
766 opls_155 51 THR HG1 266 0.418 1.008
767 opls_135 51 THR CG2 267 -0.18 12.011
768 opls_140 51 THR HG21 267 0.06 1.008
769 opls_140 51 THR HG22 267 0.06 1.008
770 opls_140 51 THR HG23 267 0.06 1.008
771 opls_235 51 THR C 268 0.5 12.011
772 opls_236 51 THR O 268 -0.5 15.9994 ; qtot 4
; residue 52 ASP rtp ASP q -1.0
773 opls_238 52 ASP N 269 -0.5 14.0067
774 opls_241 52 ASP H 269 0.3 1.008
775 opls_224B 52 ASP CA 269 0.14 12.011
776 opls_140 52 ASP HA 269 0.06 1.008
777 opls_274 52 ASP CB 270 -0.22 12.011
778 opls_140 52 ASP HB1 270 0.06 1.008
779 opls_140 52 ASP HB2 270 0.06 1.008
780 opls_271 52 ASP CG 271 0.7 12.011
781 opls_272 52 ASP OD1 271 -0.8 15.9994
782 opls_272 52 ASP OD2 271 -0.8 15.9994
783 opls_235 52 ASP C 272 0.5 12.011
784 opls_236 52 ASP O 272 -0.5 15.9994 ; qtot 3
; residue 53 TYR rtp TYR q 0.0
785 opls_238 53 TYR N 273 -0.5 14.0067
786 opls_241 53 TYR H 273 0.3 1.008
787 opls_224B 53 TYR CA 273 0.14 12.011
788 opls_140 53 TYR HA 273 0.06 1.008
789 opls_149 53 TYR CB 274 -0.005 12.011
790 opls_140 53 TYR HB1 274 0.06 1.008
791 opls_140 53 TYR HB2 274 0.06 1.008
792 opls_145 53 TYR CG 274 -0.115 12.011
793 opls_145 53 TYR CD1 275 -0.115 12.011
794 opls_146 53 TYR HD1 275 0.115 1.008
795 opls_145 53 TYR CD2 276 -0.115 12.011
796 opls_146 53 TYR HD2 276 0.115 1.008
797 opls_145 53 TYR CE1 277 -0.115 12.011
798 opls_146 53 TYR HE1 277 0.115 1.008
799 opls_145 53 TYR CE2 278 -0.115 12.011
800 opls_146 53 TYR HE2 278 0.115 1.008
801 opls_166 53 TYR CZ 279 0.15 12.011
802 opls_167 53 TYR OH 279 -0.585 15.9994
803 opls_168 53 TYR HH 279 0.435 1.008
804 opls_235 53 TYR C 280 0.5 12.011
805 opls_236 53 TYR O 280 -0.5 15.9994 ; qtot 3
; residue 54 GLY rtp GLY q 0.0
806 opls_238 54 GLY N 281 -0.5 14.0067
807 opls_241 54 GLY H 281 0.3 1.008
808 opls_223B 54 GLY CA 281 0.08 12.011
809 opls_140 54 GLY HA1 281 0.06 1.008
810 opls_140 54 GLY HA2 281 0.06 1.008
811 opls_235 54 GLY C 282 0.5 12.011
812 opls_236 54 GLY O 282 -0.5 15.9994 ; qtot 3
; residue 55 ILE rtp ILE q 0.0
813 opls_238 55 ILE N 283 -0.5 14.0067
814 opls_241 55 ILE H 283 0.3 1.008
815 opls_224B 55 ILE CA 283 0.14 12.011
816 opls_140 55 ILE HA 283 0.06 1.008
817 opls_137 55 ILE CB 284 -0.06 12.011
818 opls_140 55 ILE HB 284 0.06 1.008
819 opls_136 55 ILE CG1 285 -0.12 12.011
820 opls_140 55 ILE HG11 285 0.06 1.008
821 opls_140 55 ILE HG12 285 0.06 1.008
822 opls_135 55 ILE CG2 286 -0.18 12.011
823 opls_140 55 ILE HG21 286 0.06 1.008
824 opls_140 55 ILE HG22 286 0.06 1.008
825 opls_140 55 ILE HG23 286 0.06 1.008
826 opls_135 55 ILE CD 287 -0.18 12.011
827 opls_140 55 ILE HD1 287 0.06 1.008
828 opls_140 55 ILE HD2 287 0.06 1.008
829 opls_140 55 ILE HD3 287 0.06 1.008
830 opls_235 55 ILE C 288 0.5 12.011
831 opls_236 55 ILE O 288 -0.5 15.9994 ; qtot 3
; residue 56 LEU rtp LEU q 0.0
832 opls_238 56 LEU N 289 -0.5 14.0067
833 opls_241 56 LEU H 289 0.3 1.008
834 opls_224B 56 LEU CA 289 0.14 12.011
835 opls_140 56 LEU HA 289 0.06 1.008
836 opls_136 56 LEU CB 290 -0.12 12.011
837 opls_140 56 LEU HB1 290 0.06 1.008
838 opls_140 56 LEU HB2 290 0.06 1.008
839 opls_137 56 LEU CG 291 -0.06 12.011
840 opls_140 56 LEU HG 291 0.06 1.008
841 opls_135 56 LEU CD1 292 -0.18 12.011
842 opls_140 56 LEU HD11 292 0.06 1.008
843 opls_140 56 LEU HD12 292 0.06 1.008
844 opls_140 56 LEU HD13 292 0.06 1.008
845 opls_135 56 LEU CD2 293 -0.18 12.011
846 opls_140 56 LEU HD21 293 0.06 1.008
847 opls_140 56 LEU HD22 293 0.06 1.008
848 opls_140 56 LEU HD23 293 0.06 1.008
849 opls_235 56 LEU C 294 0.5 12.011
850 opls_236 56 LEU O 294 -0.5 15.9994 ; qtot 3
; residue 57 GLN rtp GLN q 0.0
851 opls_238 57 GLN N 295 -0.5 14.0067
852 opls_241 57 GLN H 295 0.3 1.008
853 opls_224B 57 GLN CA 296 0.14 12.011
854 opls_140 57 GLN HA 296 0.06 1.008
855 opls_136 57 GLN CB 297 -0.12 12.011
856 opls_140 57 GLN HB1 297 0.06 1.008
857 opls_140 57 GLN HB2 297 0.06 1.008
858 opls_136 57 GLN CG 298 -0.12 12.011
859 opls_140 57 GLN HG1 298 0.06 1.008
860 opls_140 57 GLN HG2 298 0.06 1.008
861 opls_235 57 GLN CD 299 0.5 12.011
862 opls_236 57 GLN OE1 299 -0.5 15.9994
863 opls_237 57 GLN NE2 300 -0.76 14.0067
864 opls_240 57 GLN HE21 300 0.38 1.008
865 opls_240 57 GLN HE22 300 0.38 1.008
866 opls_235 57 GLN C 301 0.5 12.011
867 opls_236 57 GLN O 301 -0.5 15.9994 ; qtot 3
; residue 58 ILE rtp ILE q 0.0
868 opls_238 58 ILE N 302 -0.5 14.0067
869 opls_241 58 ILE H 302 0.3 1.008
870 opls_224B 58 ILE CA 302 0.14 12.011
871 opls_140 58 ILE HA 302 0.06 1.008
872 opls_137 58 ILE CB 303 -0.06 12.011
873 opls_140 58 ILE HB 303 0.06 1.008
874 opls_136 58 ILE CG1 304 -0.12 12.011
875 opls_140 58 ILE HG11 304 0.06 1.008
876 opls_140 58 ILE HG12 304 0.06 1.008
877 opls_135 58 ILE CG2 305 -0.18 12.011
878 opls_140 58 ILE HG21 305 0.06 1.008
879 opls_140 58 ILE HG22 305 0.06 1.008
880 opls_140 58 ILE HG23 305 0.06 1.008
881 opls_135 58 ILE CD 306 -0.18 12.011
882 opls_140 58 ILE HD1 306 0.06 1.008
883 opls_140 58 ILE HD2 306 0.06 1.008
884 opls_140 58 ILE HD3 306 0.06 1.008
885 opls_235 58 ILE C 307 0.5 12.011
886 opls_236 58 ILE O 307 -0.5 15.9994 ; qtot 3
; residue 59 ASN rtp ASN q 0.0
887 opls_238 59 ASN N 308 -0.5 14.0067
888 opls_241 59 ASN H 308 0.3 1.008
889 opls_224B 59 ASN CA 309 0.14 12.011
890 opls_140 59 ASN HA 309 0.06 1.008
891 opls_136 59 ASN CB 310 -0.12 12.011
892 opls_140 59 ASN HB1 310 0.06 1.008
893 opls_140 59 ASN HB2 310 0.06 1.008
894 opls_235 59 ASN CG 311 0.5 12.011
895 opls_236 59 ASN OD1 311 -0.5 15.9994
896 opls_237 59 ASN ND2 312 -0.76 14.0067
897 opls_240 59 ASN HD21 312 0.38 1.008
898 opls_240 59 ASN HD22 312 0.38 1.008
899 opls_235 59 ASN C 313 0.5 12.011
900 opls_236 59 ASN O 313 -0.5 15.9994 ; qtot 3
; residue 60 SER rtp SER q 0.0
901 opls_238 60 SER N 314 -0.5 14.0067
902 opls_241 60 SER H 314 0.3 1.008
903 opls_224B 60 SER CA 314 0.14 12.011
904 opls_140 60 SER HA 314 0.06 1.008
905 opls_157 60 SER CB 315 0.145 12.011
906 opls_140 60 SER HB1 315 0.06 1.008
907 opls_140 60 SER HB2 315 0.06 1.008
908 opls_154 60 SER OG 316 -0.683 15.9994
909 opls_155 60 SER HG 316 0.418 1.008
910 opls_235 60 SER C 317 0.5 12.011
911 opls_236 60 SER O 317 -0.5 15.9994 ; qtot 3
; residue 61 ARG rtp ARG q +1.0