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- .gitattributes +130 -0
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.gitattributes
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
427 !NATOM
|
| 10 |
+
1 P000 1 PRO N N 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 PRO CA C1E 0.000000 23.0190 0
|
| 12 |
+
3 P000 1 PRO CB A2P 0.000000 42.0810 0
|
| 13 |
+
4 P000 1 PRO C C 0.000000 22.0110 0
|
| 14 |
+
5 P000 1 PRO O O 0.000000 25.9990 0
|
| 15 |
+
6 P000 2 ALA N NH1 0.000000 24.0070 0
|
| 16 |
+
7 P000 2 ALA H H 0.000000 25.0080 0
|
| 17 |
+
8 P000 2 ALA CA C1E 0.000000 23.0190 0
|
| 18 |
+
9 P000 2 ALA CB C3E 0.000000 25.0350 0
|
| 19 |
+
10 P000 2 ALA C C 0.000000 22.0110 0
|
| 20 |
+
11 P000 2 ALA O O 0.000000 25.9990 0
|
| 21 |
+
12 P000 3 ARG N NH1 0.000000 24.0070 0
|
| 22 |
+
13 P000 3 ARG H H 0.000000 25.0080 0
|
| 23 |
+
14 P000 3 ARG CA C1E 0.000000 23.0190 0
|
| 24 |
+
15 P000 3 ARG CB A3R 0.000000 42.0810 0
|
| 25 |
+
16 P000 3 ARG CC QDR 1.000000 59.0720 0
|
| 26 |
+
17 P000 3 ARG C C 0.000000 22.0110 0
|
| 27 |
+
18 P000 3 ARG O O 0.000000 25.9990 0
|
| 28 |
+
19 P000 4 ARG N NH1 0.000000 24.0070 0
|
| 29 |
+
20 P000 4 ARG H H 0.000000 25.0080 0
|
| 30 |
+
21 P000 4 ARG CA C1E 0.000000 23.0190 0
|
| 31 |
+
22 P000 4 ARG CB A3R 0.000000 42.0810 0
|
| 32 |
+
23 P000 4 ARG CC QDR 1.000000 59.0720 0
|
| 33 |
+
24 P000 4 ARG C C 0.000000 22.0110 0
|
| 34 |
+
25 P000 4 ARG O O 0.000000 25.9990 0
|
| 35 |
+
26 P000 5 GLU N NH1 0.000000 24.0070 0
|
| 36 |
+
27 P000 5 GLU H H 0.000000 25.0080 0
|
| 37 |
+
28 P000 5 GLU CA C1E 0.000000 23.0190 0
|
| 38 |
+
29 P000 5 GLU CB QAE -1.000000 72.0630 0
|
| 39 |
+
30 P000 5 GLU C C 0.000000 22.0110 0
|
| 40 |
+
31 P000 5 GLU O O 0.000000 25.9990 0
|
| 41 |
+
32 P000 6 PRO N N 0.000000 24.0070 0
|
| 42 |
+
33 P000 6 PRO CA C1E 0.000000 23.0190 0
|
| 43 |
+
34 P000 6 PRO CB A2P 0.000000 42.0810 0
|
| 44 |
+
35 P000 6 PRO C C 0.000000 22.0110 0
|
| 45 |
+
36 P000 6 PRO O O 0.000000 25.9990 0
|
| 46 |
+
37 P000 7 ARG N NH1 0.000000 24.0070 0
|
| 47 |
+
38 P000 7 ARG H H 0.000000 25.0080 0
|
| 48 |
+
39 P000 7 ARG CA C1E 0.000000 23.0190 0
|
| 49 |
+
40 P000 7 ARG CB A3R 0.000000 42.0810 0
|
| 50 |
+
41 P000 7 ARG CC QDR 1.000000 59.0720 0
|
| 51 |
+
42 P000 7 ARG C C 0.000000 22.0110 0
|
| 52 |
+
43 P000 7 ARG O O 0.000000 25.9990 0
|
| 53 |
+
44 P000 8 ALA N NH1 0.000000 24.0070 0
|
| 54 |
+
45 P000 8 ALA H H 0.000000 25.0080 0
|
| 55 |
+
46 P000 8 ALA CA C1E 0.000000 23.0190 0
|
| 56 |
+
47 P000 8 ALA CB C3E 0.000000 25.0350 0
|
| 57 |
+
48 P000 8 ALA C C 0.000000 22.0110 0
|
| 58 |
+
49 P000 8 ALA O O 0.000000 25.9990 0
|
| 59 |
+
50 P000 9 VAL N NH1 0.000000 24.0070 0
|
| 60 |
+
51 P000 9 VAL H H 0.000000 25.0080 0
|
| 61 |
+
52 P000 9 VAL CA C1E 0.000000 23.0190 0
|
| 62 |
+
53 P000 9 VAL CB A2V 0.000000 43.0890 0
|
| 63 |
+
54 P000 9 VAL C C 0.000000 22.0110 0
|
| 64 |
+
55 P000 9 VAL O O 0.000000 25.9990 0
|
| 65 |
+
56 P000 10 PRO N N 0.000000 24.0070 0
|
| 66 |
+
57 P000 10 PRO CA C1E 0.000000 23.0190 0
|
| 67 |
+
58 P000 10 PRO CB A2P 0.000000 42.0810 0
|
| 68 |
+
59 P000 10 PRO C C 0.000000 22.0110 0
|
| 69 |
+
60 P000 10 PRO O O 0.000000 25.9990 0
|
| 70 |
+
61 P000 11 ARG N NH1 0.000000 24.0070 0
|
| 71 |
+
62 P000 11 ARG H H 0.000000 25.0080 0
|
| 72 |
+
63 P000 11 ARG CA C1E 0.000000 23.0190 0
|
| 73 |
+
64 P000 11 ARG CB A3R 0.000000 42.0810 0
|
| 74 |
+
65 P000 11 ARG CC QDR 1.000000 59.0720 0
|
| 75 |
+
66 P000 11 ARG C C 0.000000 22.0110 0
|
| 76 |
+
67 P000 11 ARG O O 0.000000 25.9990 0
|
| 77 |
+
68 P000 12 ALA N NH1 0.000000 24.0070 0
|
| 78 |
+
69 P000 12 ALA H H 0.000000 25.0080 0
|
| 79 |
+
70 P000 12 ALA CA C1E 0.000000 23.0190 0
|
| 80 |
+
71 P000 12 ALA CB C3E 0.000000 25.0350 0
|
| 81 |
+
72 P000 12 ALA C C 0.000000 22.0110 0
|
| 82 |
+
73 P000 12 ALA O O 0.000000 25.9990 0
|
| 83 |
+
74 P000 13 THR N NH1 0.000000 24.0070 0
|
| 84 |
+
75 P000 13 THR H H 0.000000 25.0080 0
|
| 85 |
+
76 P000 13 THR CA C1E 0.000000 23.0190 0
|
| 86 |
+
77 P000 13 THR CB P1T 0.000000 45.0610 0
|
| 87 |
+
78 P000 13 THR C C 0.000000 22.0110 0
|
| 88 |
+
79 P000 13 THR O O 0.000000 25.9990 0
|
| 89 |
+
80 P000 14 PRO N N 0.000000 24.0070 0
|
| 90 |
+
81 P000 14 PRO CA C1E 0.000000 23.0190 0
|
| 91 |
+
82 P000 14 PRO CB A2P 0.000000 42.0810 0
|
| 92 |
+
83 P000 14 PRO C C 0.000000 22.0110 0
|
| 93 |
+
84 P000 14 PRO O O 0.000000 25.9990 0
|
| 94 |
+
85 P000 15 ARG N NH1 0.000000 24.0070 0
|
| 95 |
+
86 P000 15 ARG H H 0.000000 25.0080 0
|
| 96 |
+
87 P000 15 ARG CA C1E 0.000000 23.0190 0
|
| 97 |
+
88 P000 15 ARG CB A3R 0.000000 42.0810 0
|
| 98 |
+
89 P000 15 ARG CC QDR 1.000000 59.0720 0
|
| 99 |
+
90 P000 15 ARG C C 0.000000 22.0110 0
|
| 100 |
+
91 P000 15 ARG O O 0.000000 25.9990 0
|
| 101 |
+
92 P000 16 GLY N NH1 0.000000 24.0070 0
|
| 102 |
+
93 P000 16 GLY H H 0.000000 25.0080 0
|
| 103 |
+
94 P000 16 GLY CA C2E 0.000000 24.0270 0
|
| 104 |
+
95 P000 16 GLY C C 0.000000 22.0110 0
|
| 105 |
+
96 P000 16 GLY O O 0.000000 25.9990 0
|
| 106 |
+
97 P000 17 PRO N N 0.000000 24.0070 0
|
| 107 |
+
98 P000 17 PRO CA C1E 0.000000 23.0190 0
|
| 108 |
+
99 P000 17 PRO CB A2P 0.000000 42.0810 0
|
| 109 |
+
100 P000 17 PRO C C 0.000000 22.0110 0
|
| 110 |
+
101 P000 17 PRO O O 0.000000 25.9990 0
|
| 111 |
+
102 P000 18 THR N NH1 0.000000 24.0070 0
|
| 112 |
+
103 P000 18 THR H H 0.000000 25.0080 0
|
| 113 |
+
104 P000 18 THR CA C1E 0.000000 23.0190 0
|
| 114 |
+
105 P000 18 THR CB P1T 0.000000 45.0610 0
|
| 115 |
+
106 P000 18 THR C C 0.000000 22.0110 0
|
| 116 |
+
107 P000 18 THR O O 0.000000 25.9990 0
|
| 117 |
+
108 P000 19 LEU N NH1 0.000000 24.0070 0
|
| 118 |
+
109 P000 19 LEU H H 0.000000 25.0080 0
|
| 119 |
+
110 P000 19 LEU CA C1E 0.000000 23.0190 0
|
| 120 |
+
111 P000 19 LEU CB A1L 0.000000 57.1160 0
|
| 121 |
+
112 P000 19 LEU C C 0.000000 22.0110 0
|
| 122 |
+
113 P000 19 LEU O O 0.000000 25.9990 0
|
| 123 |
+
114 P000 20 LEU N NH1 0.000000 24.0070 0
|
| 124 |
+
115 P000 20 LEU H H 0.000000 25.0080 0
|
| 125 |
+
116 P000 20 LEU CA C1E 0.000000 23.0190 0
|
| 126 |
+
117 P000 20 LEU CB A1L 0.000000 57.1160 0
|
| 127 |
+
118 P000 20 LEU C C 0.000000 22.0110 0
|
| 128 |
+
119 P000 20 LEU O O 0.000000 25.9990 0
|
| 129 |
+
120 P000 21 ARG N NH1 0.000000 24.0070 0
|
| 130 |
+
121 P000 21 ARG H H 0.000000 25.0080 0
|
| 131 |
+
122 P000 21 ARG CA C1E 0.000000 23.0190 0
|
| 132 |
+
123 P000 21 ARG CB A3R 0.000000 42.0810 0
|
| 133 |
+
124 P000 21 ARG CC QDR 1.000000 59.0720 0
|
| 134 |
+
125 P000 21 ARG C C 0.000000 22.0110 0
|
| 135 |
+
126 P000 21 ARG O O 0.000000 25.9990 0
|
| 136 |
+
127 P000 22 THR N NH1 0.000000 24.0070 0
|
| 137 |
+
128 P000 22 THR H H 0.000000 25.0080 0
|
| 138 |
+
129 P000 22 THR CA C1E 0.000000 23.0190 0
|
| 139 |
+
130 P000 22 THR CB P1T 0.000000 45.0610 0
|
| 140 |
+
131 P000 22 THR C C 0.000000 22.0110 0
|
| 141 |
+
132 P000 22 THR O O 0.000000 25.9990 0
|
| 142 |
+
133 P000 23 LEU N NH1 0.000000 24.0070 0
|
| 143 |
+
134 P000 23 LEU H H 0.000000 25.0080 0
|
| 144 |
+
135 P000 23 LEU CA C1E 0.000000 23.0190 0
|
| 145 |
+
136 P000 23 LEU CB A1L 0.000000 57.1160 0
|
| 146 |
+
137 P000 23 LEU C C 0.000000 22.0110 0
|
| 147 |
+
138 P000 23 LEU O O 0.000000 25.9990 0
|
| 148 |
+
139 P000 24 GLY N NH1 0.000000 24.0070 0
|
| 149 |
+
140 P000 24 GLY H H 0.000000 25.0080 0
|
| 150 |
+
141 P000 24 GLY CA C2E 0.000000 24.0270 0
|
| 151 |
+
142 P000 24 GLY C C 0.000000 22.0110 0
|
| 152 |
+
143 P000 24 GLY O O 0.000000 25.9990 0
|
| 153 |
+
144 P000 25 THR N NH1 0.000000 24.0070 0
|
| 154 |
+
145 P000 25 THR H H 0.000000 25.0080 0
|
| 155 |
+
146 P000 25 THR CA C1E 0.000000 23.0190 0
|
| 156 |
+
147 P000 25 THR CB P1T 0.000000 45.0610 0
|
| 157 |
+
148 P000 25 THR C C 0.000000 22.0110 0
|
| 158 |
+
149 P000 25 THR O O 0.000000 25.9990 0
|
| 159 |
+
150 P000 26 VAL N NH1 0.000000 24.0070 0
|
| 160 |
+
151 P000 26 VAL H H 0.000000 25.0080 0
|
| 161 |
+
152 P000 26 VAL CA C1E 0.000000 23.0190 0
|
| 162 |
+
153 P000 26 VAL CB A2V 0.000000 43.0890 0
|
| 163 |
+
154 P000 26 VAL C C 0.000000 22.0110 0
|
| 164 |
+
155 P000 26 VAL O O 0.000000 25.9990 0
|
| 165 |
+
156 P000 27 SER N NH1 0.000000 24.0070 0
|
| 166 |
+
157 P000 27 SER H H 0.000000 25.0080 0
|
| 167 |
+
158 P000 27 SER CA C1E 0.000000 23.0190 0
|
| 168 |
+
159 P000 27 SER CB P1S 0.000000 31.0340 0
|
| 169 |
+
160 P000 27 SER C C 0.000000 22.0110 0
|
| 170 |
+
161 P000 27 SER O O 0.000000 25.9990 0
|
| 171 |
+
162 P000 28 ALA N NH1 0.000000 24.0070 0
|
| 172 |
+
163 P000 28 ALA H H 0.000000 25.0080 0
|
| 173 |
+
164 P000 28 ALA CA C1E 0.000000 23.0190 0
|
| 174 |
+
165 P000 28 ALA CB C3E 0.000000 25.0350 0
|
| 175 |
+
166 P000 28 ALA C C 0.000000 22.0110 0
|
| 176 |
+
167 P000 28 ALA O O 0.000000 25.9990 0
|
| 177 |
+
168 P000 29 LEU N NH1 0.000000 24.0070 0
|
| 178 |
+
169 P000 29 LEU H H 0.000000 25.0080 0
|
| 179 |
+
170 P000 29 LEU CA C1E 0.000000 23.0190 0
|
| 180 |
+
171 P000 29 LEU CB A1L 0.000000 57.1160 0
|
| 181 |
+
172 P000 29 LEU C C 0.000000 22.0110 0
|
| 182 |
+
173 P000 29 LEU O O 0.000000 25.9990 0
|
| 183 |
+
174 P000 30 VAL N NH1 0.000000 24.0070 0
|
| 184 |
+
175 P000 30 VAL H H 0.000000 25.0080 0
|
| 185 |
+
176 P000 30 VAL CA C1E 0.000000 23.0190 0
|
| 186 |
+
177 P000 30 VAL CB A2V 0.000000 43.0890 0
|
| 187 |
+
178 P000 30 VAL C C 0.000000 22.0110 0
|
| 188 |
+
179 P000 30 VAL O O 0.000000 25.9990 0
|
| 189 |
+
180 P000 31 ALA N NH1 0.000000 24.0070 0
|
| 190 |
+
181 P000 31 ALA H H 0.000000 25.0080 0
|
| 191 |
+
182 P000 31 ALA CA C1E 0.000000 23.0190 0
|
| 192 |
+
183 P000 31 ALA CB C3E 0.000000 25.0350 0
|
| 193 |
+
184 P000 31 ALA C C 0.000000 22.0110 0
|
| 194 |
+
185 P000 31 ALA O O 0.000000 25.9990 0
|
| 195 |
+
186 P000 32 ALA N NH1 0.000000 24.0070 0
|
| 196 |
+
187 P000 32 ALA H H 0.000000 25.0080 0
|
| 197 |
+
188 P000 32 ALA CA C1E 0.000000 23.0190 0
|
| 198 |
+
189 P000 32 ALA CB C3E 0.000000 25.0350 0
|
| 199 |
+
190 P000 32 ALA C C 0.000000 22.0110 0
|
| 200 |
+
191 P000 32 ALA O O 0.000000 25.9990 0
|
| 201 |
+
192 P000 33 SER N NH1 0.000000 24.0070 0
|
| 202 |
+
193 P000 33 SER H H 0.000000 25.0080 0
|
| 203 |
+
194 P000 33 SER CA C1E 0.000000 23.0190 0
|
| 204 |
+
195 P000 33 SER CB P1S 0.000000 31.0340 0
|
| 205 |
+
196 P000 33 SER C C 0.000000 22.0110 0
|
| 206 |
+
197 P000 33 SER O O 0.000000 25.9990 0
|
| 207 |
+
198 P000 34 ARG N NH1 0.000000 24.0070 0
|
| 208 |
+
199 P000 34 ARG H H 0.000000 25.0080 0
|
| 209 |
+
200 P000 34 ARG CA C1E 0.000000 23.0190 0
|
| 210 |
+
201 P000 34 ARG CB A3R 0.000000 42.0810 0
|
| 211 |
+
202 P000 34 ARG CC QDR 1.000000 59.0720 0
|
| 212 |
+
203 P000 34 ARG C C 0.000000 22.0110 0
|
| 213 |
+
204 P000 34 ARG O O 0.000000 25.9990 0
|
| 214 |
+
205 P000 35 PRO N N 0.000000 24.0070 0
|
| 215 |
+
206 P000 35 PRO CA C1E 0.000000 23.0190 0
|
| 216 |
+
207 P000 35 PRO CB A2P 0.000000 42.0810 0
|
| 217 |
+
208 P000 35 PRO C C 0.000000 22.0110 0
|
| 218 |
+
209 P000 35 PRO O O 0.000000 25.9990 0
|
| 219 |
+
210 P000 36 ALA N NH1 0.000000 24.0070 0
|
| 220 |
+
211 P000 36 ALA H H 0.000000 25.0080 0
|
| 221 |
+
212 P000 36 ALA CA C1E 0.000000 23.0190 0
|
| 222 |
+
213 P000 36 ALA CB C3E 0.000000 25.0350 0
|
| 223 |
+
214 P000 36 ALA C C 0.000000 22.0110 0
|
| 224 |
+
215 P000 36 ALA O O 0.000000 25.9990 0
|
| 225 |
+
216 P000 37 ASP N NH1 0.000000 24.0070 0
|
| 226 |
+
217 P000 37 ASP H H 0.000000 25.0080 0
|
| 227 |
+
218 P000 37 ASP CA C1E 0.000000 23.0190 0
|
| 228 |
+
219 P000 37 ASP CB QAD -1.000000 58.0360 0
|
| 229 |
+
220 P000 37 ASP C C 0.000000 22.0110 0
|
| 230 |
+
221 P000 37 ASP O O 0.000000 25.9990 0
|
| 231 |
+
222 P000 38 ASP N NH1 0.000000 24.0070 0
|
| 232 |
+
223 P000 38 ASP H H 0.000000 25.0080 0
|
| 233 |
+
224 P000 38 ASP CA C1E 0.000000 23.0190 0
|
| 234 |
+
225 P000 38 ASP CB QAD -1.000000 58.0360 0
|
| 235 |
+
226 P000 38 ASP C C 0.000000 22.0110 0
|
| 236 |
+
227 P000 38 ASP O O 0.000000 25.9990 0
|
| 237 |
+
228 P000 39 ALA N NH1 0.000000 24.0070 0
|
| 238 |
+
229 P000 39 ALA H H 0.000000 25.0080 0
|
| 239 |
+
230 P000 39 ALA CA C1E 0.000000 23.0190 0
|
| 240 |
+
231 P000 39 ALA CB C3E 0.000000 25.0350 0
|
| 241 |
+
232 P000 39 ALA C C 0.000000 22.0110 0
|
| 242 |
+
233 P000 39 ALA O O 0.000000 25.9990 0
|
| 243 |
+
234 P000 40 PRO N N 0.000000 24.0070 0
|
| 244 |
+
235 P000 40 PRO CA C1E 0.000000 23.0190 0
|
| 245 |
+
236 P000 40 PRO CB A2P 0.000000 42.0810 0
|
| 246 |
+
237 P000 40 PRO C C 0.000000 22.0110 0
|
| 247 |
+
238 P000 40 PRO O O 0.000000 25.9990 0
|
| 248 |
+
239 P000 41 ASP N NH1 0.000000 24.0070 0
|
| 249 |
+
240 P000 41 ASP H H 0.000000 25.0080 0
|
| 250 |
+
241 P000 41 ASP CA C1E 0.000000 23.0190 0
|
| 251 |
+
242 P000 41 ASP CB QAD -1.000000 58.0360 0
|
| 252 |
+
243 P000 41 ASP C C 0.000000 22.0110 0
|
| 253 |
+
244 P000 41 ASP O O 0.000000 25.9990 0
|
| 254 |
+
245 P000 42 GLY N NH1 0.000000 24.0070 0
|
| 255 |
+
246 P000 42 GLY H H 0.000000 25.0080 0
|
| 256 |
+
247 P000 42 GLY CA C2E 0.000000 24.0270 0
|
| 257 |
+
248 P000 42 GLY C C 0.000000 22.0110 0
|
| 258 |
+
249 P000 42 GLY O O 0.000000 25.9990 0
|
| 259 |
+
250 P000 43 PRO N N 0.000000 24.0070 0
|
| 260 |
+
251 P000 43 PRO CA C1E 0.000000 23.0190 0
|
| 261 |
+
252 P000 43 PRO CB A2P 0.000000 42.0810 0
|
| 262 |
+
253 P000 43 PRO C C 0.000000 22.0110 0
|
| 263 |
+
254 P000 43 PRO O O 0.000000 25.9990 0
|
| 264 |
+
255 P000 44 ALA N NH1 0.000000 24.0070 0
|
| 265 |
+
256 P000 44 ALA H H 0.000000 25.0080 0
|
| 266 |
+
257 P000 44 ALA CA C1E 0.000000 23.0190 0
|
| 267 |
+
258 P000 44 ALA CB C3E 0.000000 25.0350 0
|
| 268 |
+
259 P000 44 ALA C C 0.000000 22.0110 0
|
| 269 |
+
260 P000 44 ALA O O 0.000000 25.9990 0
|
| 270 |
+
261 P000 45 GLU N NH1 0.000000 24.0070 0
|
| 271 |
+
262 P000 45 GLU H H 0.000000 25.0080 0
|
| 272 |
+
263 P000 45 GLU CA C1E 0.000000 23.0190 0
|
| 273 |
+
264 P000 45 GLU CB QAE -1.000000 72.0630 0
|
| 274 |
+
265 P000 45 GLU C C 0.000000 22.0110 0
|
| 275 |
+
266 P000 45 GLU O O 0.000000 25.9990 0
|
| 276 |
+
267 P000 46 CYS N NH1 0.000000 24.0070 0
|
| 277 |
+
268 P000 46 CYS H H 0.000000 25.0080 0
|
| 278 |
+
269 P000 46 CYS CA C1E 0.000000 23.0190 0
|
| 279 |
+
270 P000 46 CYS CB P1C 0.000000 47.0950 0
|
| 280 |
+
271 P000 46 CYS C C 0.000000 22.0110 0
|
| 281 |
+
272 P000 46 CYS O O 0.000000 25.9990 0
|
| 282 |
+
273 P000 47 GLY N NH1 0.000000 24.0070 0
|
| 283 |
+
274 P000 47 GLY H H 0.000000 25.0080 0
|
| 284 |
+
275 P000 47 GLY CA C2E 0.000000 24.0270 0
|
| 285 |
+
276 P000 47 GLY C C 0.000000 22.0110 0
|
| 286 |
+
277 P000 47 GLY O O 0.000000 25.9990 0
|
| 287 |
+
278 P000 48 ALA N NH1 0.000000 24.0070 0
|
| 288 |
+
279 P000 48 ALA H H 0.000000 25.0080 0
|
| 289 |
+
280 P000 48 ALA CA C1E 0.000000 23.0190 0
|
| 290 |
+
281 P000 48 ALA CB C3E 0.000000 25.0350 0
|
| 291 |
+
282 P000 48 ALA C C 0.000000 22.0110 0
|
| 292 |
+
283 P000 48 ALA O O 0.000000 25.9990 0
|
| 293 |
+
284 P000 49 HIS N NH1 0.000000 24.0070 0
|
| 294 |
+
285 P000 49 HIS H H 0.000000 25.0080 0
|
| 295 |
+
286 P000 49 HIS CA C1E 0.000000 23.0190 0
|
| 296 |
+
287 P000 49 HIS CB A4H 0.000000 26.0380 0
|
| 297 |
+
288 P000 49 HIS CC P1H 0.000000 27.0260 0
|
| 298 |
+
289 P000 49 HIS CD P2H 0.000000 28.0340 0
|
| 299 |
+
290 P000 49 HIS C C 0.000000 22.0110 0
|
| 300 |
+
291 P000 49 HIS O O 0.000000 25.9990 0
|
| 301 |
+
292 P000 50 ARG N NH1 0.000000 24.0070 0
|
| 302 |
+
293 P000 50 ARG H H 0.000000 25.0080 0
|
| 303 |
+
294 P000 50 ARG CA C1E 0.000000 23.0190 0
|
| 304 |
+
295 P000 50 ARG CB A3R 0.000000 42.0810 0
|
| 305 |
+
296 P000 50 ARG CC QDR 1.000000 59.0720 0
|
| 306 |
+
297 P000 50 ARG C C 0.000000 22.0110 0
|
| 307 |
+
298 P000 50 ARG O O 0.000000 25.9990 0
|
| 308 |
+
299 P000 51 ALA N NH1 0.000000 24.0070 0
|
| 309 |
+
300 P000 51 ALA H H 0.000000 25.0080 0
|
| 310 |
+
301 P000 51 ALA CA C1E 0.000000 23.0190 0
|
| 311 |
+
302 P000 51 ALA CB C3E 0.000000 25.0350 0
|
| 312 |
+
303 P000 51 ALA C C 0.000000 22.0110 0
|
| 313 |
+
304 P000 51 ALA O O 0.000000 25.9990 0
|
| 314 |
+
305 P000 52 PRO N N 0.000000 24.0070 0
|
| 315 |
+
306 P000 52 PRO CA C1E 0.000000 23.0190 0
|
| 316 |
+
307 P000 52 PRO CB A2P 0.000000 42.0810 0
|
| 317 |
+
308 P000 52 PRO C C 0.000000 22.0110 0
|
| 318 |
+
309 P000 52 PRO O O 0.000000 25.9990 0
|
| 319 |
+
310 P000 53 VAL N NH1 0.000000 24.0070 0
|
| 320 |
+
311 P000 53 VAL H H 0.000000 25.0080 0
|
| 321 |
+
312 P000 53 VAL CA C1E 0.000000 23.0190 0
|
| 322 |
+
313 P000 53 VAL CB A2V 0.000000 43.0890 0
|
| 323 |
+
314 P000 53 VAL C C 0.000000 22.0110 0
|
| 324 |
+
315 P000 53 VAL O O 0.000000 25.9990 0
|
| 325 |
+
316 P000 54 ARG N NH1 0.000000 24.0070 0
|
| 326 |
+
317 P000 54 ARG H H 0.000000 25.0080 0
|
| 327 |
+
318 P000 54 ARG CA C1E 0.000000 23.0190 0
|
| 328 |
+
319 P000 54 ARG CB A3R 0.000000 42.0810 0
|
| 329 |
+
320 P000 54 ARG CC QDR 1.000000 59.0720 0
|
| 330 |
+
321 P000 54 ARG C C 0.000000 22.0110 0
|
| 331 |
+
322 P000 54 ARG O O 0.000000 25.9990 0
|
| 332 |
+
323 P000 55 LYS N NH1 0.000000 24.0070 0
|
| 333 |
+
324 P000 55 LYS H H 0.000000 25.0080 0
|
| 334 |
+
325 P000 55 LYS CA C1E 0.000000 23.0190 0
|
| 335 |
+
326 P000 55 LYS CB A3K 0.000000 42.0810 0
|
| 336 |
+
327 P000 55 LYS CC QDK 1.000000 31.0580 0
|
| 337 |
+
328 P000 55 LYS C C 0.000000 22.0110 0
|
| 338 |
+
329 P000 55 LYS O O 0.000000 25.9990 0
|
| 339 |
+
330 P000 56 ASN N NH1 0.000000 24.0070 0
|
| 340 |
+
331 P000 56 ASN H H 0.000000 25.0080 0
|
| 341 |
+
332 P000 56 ASN CA C1E 0.000000 23.0190 0
|
| 342 |
+
333 P000 56 ASN CB P5N 0.000000 58.0600 0
|
| 343 |
+
334 P000 56 ASN C C 0.000000 22.0110 0
|
| 344 |
+
335 P000 56 ASN O O 0.000000 25.9990 0
|
| 345 |
+
336 P000 57 HIS N NH1 0.000000 24.0070 0
|
| 346 |
+
337 P000 57 HIS H H 0.000000 25.0080 0
|
| 347 |
+
338 P000 57 HIS CA C1E 0.000000 23.0190 0
|
| 348 |
+
339 P000 57 HIS CB A4H 0.000000 26.0380 0
|
| 349 |
+
340 P000 57 HIS CC P1H 0.000000 27.0260 0
|
| 350 |
+
341 P000 57 HIS CD P2H 0.000000 28.0340 0
|
| 351 |
+
342 P000 57 HIS C C 0.000000 22.0110 0
|
| 352 |
+
343 P000 57 HIS O O 0.000000 25.9990 0
|
| 353 |
+
344 P000 58 LYS N NH1 0.000000 24.0070 0
|
| 354 |
+
345 P000 58 LYS H H 0.000000 25.0080 0
|
| 355 |
+
346 P000 58 LYS CA C1E 0.000000 23.0190 0
|
| 356 |
+
347 P000 58 LYS CB A3K 0.000000 42.0810 0
|
| 357 |
+
348 P000 58 LYS CC QDK 1.000000 31.0580 0
|
| 358 |
+
349 P000 58 LYS C C 0.000000 22.0110 0
|
| 359 |
+
350 P000 58 LYS O O 0.000000 25.9990 0
|
| 360 |
+
351 P000 59 LYS N NH1 0.000000 24.0070 0
|
| 361 |
+
352 P000 59 LYS H H 0.000000 25.0080 0
|
| 362 |
+
353 P000 59 LYS CA C1E 0.000000 23.0190 0
|
| 363 |
+
354 P000 59 LYS CB A3K 0.000000 42.0810 0
|
| 364 |
+
355 P000 59 LYS CC QDK 1.000000 31.0580 0
|
| 365 |
+
356 P000 59 LYS C C 0.000000 22.0110 0
|
| 366 |
+
357 P000 59 LYS O O 0.000000 25.9990 0
|
| 367 |
+
358 P000 60 MET N NH1 0.000000 24.0070 0
|
| 368 |
+
359 P000 60 MET H H 0.000000 25.0080 0
|
| 369 |
+
360 P000 60 MET CA C1E 0.000000 23.0190 0
|
| 370 |
+
361 P000 60 MET CB A5M 0.000000 75.1490 0
|
| 371 |
+
362 P000 60 MET C C 0.000000 22.0110 0
|
| 372 |
+
363 P000 60 MET O O 0.000000 25.9990 0
|
| 373 |
+
364 P000 61 PRO N N 0.000000 24.0070 0
|
| 374 |
+
365 P000 61 PRO CA C1E 0.000000 23.0190 0
|
| 375 |
+
366 P000 61 PRO CB A2P 0.000000 42.0810 0
|
| 376 |
+
367 P000 61 PRO C C 0.000000 22.0110 0
|
| 377 |
+
368 P000 61 PRO O O 0.000000 25.9990 0
|
| 378 |
+
369 P000 62 VAL N NH1 0.000000 24.0070 0
|
| 379 |
+
370 P000 62 VAL H H 0.000000 25.0080 0
|
| 380 |
+
371 P000 62 VAL CA C1E 0.000000 23.0190 0
|
| 381 |
+
372 P000 62 VAL CB A2V 0.000000 43.0890 0
|
| 382 |
+
373 P000 62 VAL C C 0.000000 22.0110 0
|
| 383 |
+
374 P000 62 VAL O O 0.000000 25.9990 0
|
| 384 |
+
375 P000 63 PRO N N 0.000000 24.0070 0
|
| 385 |
+
376 P000 63 PRO CA C1E 0.000000 23.0190 0
|
| 386 |
+
377 P000 63 PRO CB A2P 0.000000 42.0810 0
|
| 387 |
+
378 P000 63 PRO C C 0.000000 22.0110 0
|
| 388 |
+
379 P000 63 PRO O O 0.000000 25.9990 0
|
| 389 |
+
380 P000 64 PRO N N 0.000000 24.0070 0
|
| 390 |
+
381 P000 64 PRO CA C1E 0.000000 23.0190 0
|
| 391 |
+
382 P000 64 PRO CB A2P 0.000000 42.0810 0
|
| 392 |
+
383 P000 64 PRO C C 0.000000 22.0110 0
|
| 393 |
+
384 P000 64 PRO O O 0.000000 25.9990 0
|
| 394 |
+
385 P000 65 GLY N NH1 0.000000 24.0070 0
|
| 395 |
+
386 P000 65 GLY H H 0.000000 25.0080 0
|
| 396 |
+
387 P000 65 GLY CA C2E 0.000000 24.0270 0
|
| 397 |
+
388 P000 65 GLY C C 0.000000 22.0110 0
|
| 398 |
+
389 P000 65 GLY O O 0.000000 25.9990 0
|
| 399 |
+
390 P000 66 ALA N NH1 0.000000 24.0070 0
|
| 400 |
+
391 P000 66 ALA H H 0.000000 25.0080 0
|
| 401 |
+
392 P000 66 ALA CA C1E 0.000000 23.0190 0
|
| 402 |
+
393 P000 66 ALA CB C3E 0.000000 25.0350 0
|
| 403 |
+
394 P000 66 ALA C C 0.000000 22.0110 0
|
| 404 |
+
395 P000 66 ALA O O 0.000000 25.9990 0
|
| 405 |
+
396 P000 67 PRO N N 0.000000 24.0070 0
|
| 406 |
+
397 P000 67 PRO CA C1E 0.000000 23.0190 0
|
| 407 |
+
398 P000 67 PRO CB A2P 0.000000 42.0810 0
|
| 408 |
+
399 P000 67 PRO C C 0.000000 22.0110 0
|
| 409 |
+
400 P000 67 PRO O O 0.000000 25.9990 0
|
| 410 |
+
401 P000 68 GLN N NH1 0.000000 24.0070 0
|
| 411 |
+
402 P000 68 GLN H H 0.000000 25.0080 0
|
| 412 |
+
403 P000 68 GLN CA C1E 0.000000 23.0190 0
|
| 413 |
+
404 P000 68 GLN CB P4Q 0.000000 72.0870 0
|
| 414 |
+
405 P000 68 GLN C C 0.000000 22.0110 0
|
| 415 |
+
406 P000 68 GLN O O 0.000000 25.9990 0
|
| 416 |
+
407 P000 69 GLY N NH1 0.000000 24.0070 0
|
| 417 |
+
408 P000 69 GLY H H 0.000000 25.0080 0
|
| 418 |
+
409 P000 69 GLY CA C2E 0.000000 24.0270 0
|
| 419 |
+
410 P000 69 GLY C C 0.000000 22.0110 0
|
| 420 |
+
411 P000 69 GLY O O 0.000000 25.9990 0
|
| 421 |
+
412 P000 70 GLY N NH1 0.000000 24.0070 0
|
| 422 |
+
413 P000 70 GLY H H 0.000000 25.0080 0
|
| 423 |
+
414 P000 70 GLY CA C2E 0.000000 24.0270 0
|
| 424 |
+
415 P000 70 GLY C C 0.000000 22.0110 0
|
| 425 |
+
416 P000 70 GLY O O 0.000000 25.9990 0
|
| 426 |
+
417 P000 71 GLY N NH1 0.000000 24.0070 0
|
| 427 |
+
418 P000 71 GLY H H 0.000000 25.0080 0
|
| 428 |
+
419 P000 71 GLY CA C2E 0.000000 24.0270 0
|
| 429 |
+
420 P000 71 GLY C C 0.000000 22.0110 0
|
| 430 |
+
421 P000 71 GLY O O 0.000000 25.9990 0
|
| 431 |
+
422 P000 72 ASP N NH1 0.000000 24.0070 0
|
| 432 |
+
423 P000 72 ASP H H 0.000000 25.0080 0
|
| 433 |
+
424 P000 72 ASP CA C1E 0.000000 23.0190 0
|
| 434 |
+
425 P000 72 ASP CB QAD -1.000000 58.0360 0
|
| 435 |
+
426 P000 72 ASP C C 0.000000 22.0110 0
|
| 436 |
+
427 P000 72 ASP O O -1.000000 25.9990 0
|
| 437 |
+
|
| 438 |
+
441 !NBOND: bonds
|
| 439 |
+
1 2 1 3 2 4 2 3
|
| 440 |
+
4 6 4 5 6 8 6 7
|
| 441 |
+
8 10 8 9 10 12 10 11
|
| 442 |
+
12 14 12 13 14 17 14 15
|
| 443 |
+
15 16 17 19 17 18 19 21
|
| 444 |
+
19 20 21 24 21 22 22 23
|
| 445 |
+
24 26 24 25 26 28 26 27
|
| 446 |
+
28 30 28 29 30 32 30 31
|
| 447 |
+
32 33 32 34 33 35 33 34
|
| 448 |
+
35 37 35 36 37 39 37 38
|
| 449 |
+
39 42 39 40 40 41 42 44
|
| 450 |
+
42 43 44 46 44 45 46 48
|
| 451 |
+
46 47 48 50 48 49 50 52
|
| 452 |
+
50 51 52 54 52 53 54 56
|
| 453 |
+
54 55 56 57 56 58 57 59
|
| 454 |
+
57 58 59 61 59 60 61 63
|
| 455 |
+
61 62 63 66 63 64 64 65
|
| 456 |
+
66 68 66 67 68 70 68 69
|
| 457 |
+
70 72 70 71 72 74 72 73
|
| 458 |
+
74 76 74 75 76 78 76 77
|
| 459 |
+
78 80 78 79 80 81 80 82
|
| 460 |
+
81 83 81 82 83 85 83 84
|
| 461 |
+
85 87 85 86 87 90 87 88
|
| 462 |
+
88 89 90 92 90 91 92 94
|
| 463 |
+
92 93 94 95 95 97 95 96
|
| 464 |
+
97 98 97 99 98 100 98 99
|
| 465 |
+
100 102 100 101 102 104 102 103
|
| 466 |
+
104 106 104 105 106 108 106 107
|
| 467 |
+
108 110 108 109 110 112 110 111
|
| 468 |
+
112 114 112 113 114 116 114 115
|
| 469 |
+
116 118 116 117 118 120 118 119
|
| 470 |
+
120 122 120 121 122 125 122 123
|
| 471 |
+
123 124 125 127 125 126 127 129
|
| 472 |
+
127 128 129 131 129 130 131 133
|
| 473 |
+
131 132 133 135 133 134 135 137
|
| 474 |
+
135 136 137 139 137 138 139 141
|
| 475 |
+
139 140 141 142 142 144 142 143
|
| 476 |
+
144 146 144 145 146 148 146 147
|
| 477 |
+
148 150 148 149 150 152 150 151
|
| 478 |
+
152 154 152 153 154 156 154 155
|
| 479 |
+
156 158 156 157 158 160 158 159
|
| 480 |
+
160 162 160 161 162 164 162 163
|
| 481 |
+
164 166 164 165 166 168 166 167
|
| 482 |
+
168 170 168 169 170 172 170 171
|
| 483 |
+
172 174 172 173 174 176 174 175
|
| 484 |
+
176 178 176 177 178 180 178 179
|
| 485 |
+
180 182 180 181 182 184 182 183
|
| 486 |
+
184 186 184 185 186 188 186 187
|
| 487 |
+
188 190 188 189 190 192 190 191
|
| 488 |
+
192 194 192 193 194 196 194 195
|
| 489 |
+
196 198 196 197 198 200 198 199
|
| 490 |
+
200 203 200 201 201 202 203 205
|
| 491 |
+
203 204 205 206 205 207 206 208
|
| 492 |
+
206 207 208 210 208 209 210 212
|
| 493 |
+
210 211 212 214 212 213 214 216
|
| 494 |
+
214 215 216 218 216 217 218 220
|
| 495 |
+
218 219 220 222 220 221 222 224
|
| 496 |
+
222 223 224 226 224 225 226 228
|
| 497 |
+
226 227 228 230 228 229 230 232
|
| 498 |
+
230 231 232 234 232 233 234 235
|
| 499 |
+
234 236 235 237 235 236 237 239
|
| 500 |
+
237 238 239 241 239 240 241 243
|
| 501 |
+
241 242 243 245 243 244 245 247
|
| 502 |
+
245 246 247 248 248 250 248 249
|
| 503 |
+
250 251 250 252 251 253 251 252
|
| 504 |
+
253 255 253 254 255 257 255 256
|
| 505 |
+
257 259 257 258 259 261 259 260
|
| 506 |
+
261 263 261 262 263 265 263 264
|
| 507 |
+
265 267 265 266 267 269 267 268
|
| 508 |
+
269 271 269 270 271 273 271 272
|
| 509 |
+
273 275 273 274 275 276 276 278
|
| 510 |
+
276 277 278 280 278 279 280 282
|
| 511 |
+
280 281 282 284 282 283 284 286
|
| 512 |
+
284 285 286 290 286 287 287 288
|
| 513 |
+
287 289 288 289 290 292 290 291
|
| 514 |
+
292 294 292 293 294 297 294 295
|
| 515 |
+
295 296 297 299 297 298 299 301
|
| 516 |
+
299 300 301 303 301 302 303 305
|
| 517 |
+
303 304 305 306 305 307 306 308
|
| 518 |
+
306 307 308 310 308 309 310 312
|
| 519 |
+
310 311 312 314 312 313 314 316
|
| 520 |
+
314 315 316 318 316 317 318 321
|
| 521 |
+
318 319 319 320 321 323 321 322
|
| 522 |
+
323 325 323 324 325 328 325 326
|
| 523 |
+
326 327 328 330 328 329 330 332
|
| 524 |
+
330 331 332 334 332 333 334 336
|
| 525 |
+
334 335 336 338 336 337 338 342
|
| 526 |
+
338 339 339 340 339 341 340 341
|
| 527 |
+
342 344 342 343 344 346 344 345
|
| 528 |
+
346 349 346 347 347 348 349 351
|
| 529 |
+
349 350 351 353 351 352 353 356
|
| 530 |
+
353 354 354 355 356 358 356 357
|
| 531 |
+
358 360 358 359 360 362 360 361
|
| 532 |
+
362 364 362 363 364 365 364 366
|
| 533 |
+
365 367 365 366 367 369 367 368
|
| 534 |
+
369 371 369 370 371 373 371 372
|
| 535 |
+
373 375 373 374 375 376 375 377
|
| 536 |
+
376 378 376 377 378 380 378 379
|
| 537 |
+
380 381 380 382 381 383 381 382
|
| 538 |
+
383 385 383 384 385 387 385 386
|
| 539 |
+
387 388 388 390 388 389 390 392
|
| 540 |
+
390 391 392 394 392 393 394 396
|
| 541 |
+
394 395 396 397 396 398 397 399
|
| 542 |
+
397 398 399 401 399 400 401 403
|
| 543 |
+
401 402 403 405 403 404 405 407
|
| 544 |
+
405 406 407 409 407 408 409 410
|
| 545 |
+
410 412 410 411 412 414 412 413
|
| 546 |
+
414 415 415 417 415 416 417 419
|
| 547 |
+
417 418 419 420 420 422 420 421
|
| 548 |
+
422 424 422 423 424 426 424 425
|
| 549 |
+
426 427
|
| 550 |
+
|
| 551 |
+
542 !NTHETA: angles
|
| 552 |
+
1 2 4 2 4 5 2 4 6
|
| 553 |
+
4 6 7 4 6 8 5 4 6
|
| 554 |
+
6 8 10 7 6 8 8 10 11
|
| 555 |
+
8 10 12 10 12 13 10 12 14
|
| 556 |
+
10 8 9 11 10 12 12 14 17
|
| 557 |
+
13 12 14 14 17 18 14 17 19
|
| 558 |
+
14 15 16 17 19 20 17 19 21
|
| 559 |
+
17 14 15 18 17 19 19 21 24
|
| 560 |
+
20 19 21 21 24 25 21 24 26
|
| 561 |
+
21 22 23 24 26 27 24 26 28
|
| 562 |
+
24 21 22 25 24 26 26 28 30
|
| 563 |
+
27 26 28 28 30 31 28 30 32
|
| 564 |
+
30 32 33 30 28 29 31 30 32
|
| 565 |
+
32 33 35 33 35 36 33 35 37
|
| 566 |
+
35 37 38 35 37 39 36 35 37
|
| 567 |
+
37 39 42 38 37 39 39 42 43
|
| 568 |
+
39 42 44 39 40 41 42 44 45
|
| 569 |
+
42 44 46 42 39 40 43 42 44
|
| 570 |
+
44 46 48 45 44 46 46 48 49
|
| 571 |
+
46 48 50 48 50 51 48 50 52
|
| 572 |
+
48 46 47 49 48 50 50 52 54
|
| 573 |
+
51 50 52 52 54 55 52 54 56
|
| 574 |
+
54 56 57 54 52 53 55 54 56
|
| 575 |
+
56 57 59 57 59 60 57 59 61
|
| 576 |
+
59 61 62 59 61 63 60 59 61
|
| 577 |
+
61 63 66 62 61 63 63 66 67
|
| 578 |
+
63 66 68 63 64 65 66 68 69
|
| 579 |
+
66 68 70 66 63 64 67 66 68
|
| 580 |
+
68 70 72 69 68 70 70 72 73
|
| 581 |
+
70 72 74 72 74 75 72 74 76
|
| 582 |
+
72 70 71 73 72 74 74 76 78
|
| 583 |
+
75 74 76 76 78 79 76 78 80
|
| 584 |
+
78 80 81 78 76 77 79 78 80
|
| 585 |
+
80 81 83 81 83 84 81 83 85
|
| 586 |
+
83 85 86 83 85 87 84 83 85
|
| 587 |
+
85 87 90 86 85 87 87 90 91
|
| 588 |
+
87 90 92 87 88 89 90 92 93
|
| 589 |
+
90 92 94 90 87 88 91 90 92
|
| 590 |
+
92 94 95 93 92 94 94 95 96
|
| 591 |
+
94 95 97 95 97 98 96 95 97
|
| 592 |
+
97 98 100 98 100 101 98 100 102
|
| 593 |
+
100 102 103 100 102 104 101 100 102
|
| 594 |
+
102 104 106 103 102 104 104 106 107
|
| 595 |
+
104 106 108 106 108 109 106 108 110
|
| 596 |
+
106 104 105 107 106 108 108 110 112
|
| 597 |
+
109 108 110 110 112 113 110 112 114
|
| 598 |
+
112 114 115 112 114 116 112 110 111
|
| 599 |
+
113 112 114 114 116 118 115 114 116
|
| 600 |
+
116 118 119 116 118 120 118 120 121
|
| 601 |
+
118 120 122 118 116 117 119 118 120
|
| 602 |
+
120 122 125 121 120 122 122 125 126
|
| 603 |
+
122 125 127 122 123 124 125 127 128
|
| 604 |
+
125 127 129 125 122 123 126 125 127
|
| 605 |
+
127 129 131 128 127 129 129 131 132
|
| 606 |
+
129 131 133 131 133 134 131 133 135
|
| 607 |
+
131 129 130 132 131 133 133 135 137
|
| 608 |
+
134 133 135 135 137 138 135 137 139
|
| 609 |
+
137 139 140 137 139 141 137 135 136
|
| 610 |
+
138 137 139 139 141 142 140 139 141
|
| 611 |
+
141 142 143 141 142 144 142 144 145
|
| 612 |
+
142 144 146 143 142 144 144 146 148
|
| 613 |
+
145 144 146 146 148 149 146 148 150
|
| 614 |
+
148 150 151 148 150 152 148 146 147
|
| 615 |
+
149 148 150 150 152 154 151 150 152
|
| 616 |
+
152 154 155 152 154 156 154 156 157
|
| 617 |
+
154 156 158 154 152 153 155 154 156
|
| 618 |
+
156 158 160 157 156 158 158 160 161
|
| 619 |
+
158 160 162 160 162 163 160 162 164
|
| 620 |
+
160 158 159 161 160 162 162 164 166
|
| 621 |
+
163 162 164 164 166 167 164 166 168
|
| 622 |
+
166 168 169 166 168 170 166 164 165
|
| 623 |
+
167 166 168 168 170 172 169 168 170
|
| 624 |
+
170 172 173 170 172 174 172 174 175
|
| 625 |
+
172 174 176 172 170 171 173 172 174
|
| 626 |
+
174 176 178 175 174 176 176 178 179
|
| 627 |
+
176 178 180 178 180 181 178 180 182
|
| 628 |
+
178 176 177 179 178 180 180 182 184
|
| 629 |
+
181 180 182 182 184 185 182 184 186
|
| 630 |
+
184 186 187 184 186 188 184 182 183
|
| 631 |
+
185 184 186 186 188 190 187 186 188
|
| 632 |
+
188 190 191 188 190 192 190 192 193
|
| 633 |
+
190 192 194 190 188 189 191 190 192
|
| 634 |
+
192 194 196 193 192 194 194 196 197
|
| 635 |
+
194 196 198 196 198 199 196 198 200
|
| 636 |
+
196 194 195 197 196 198 198 200 203
|
| 637 |
+
199 198 200 200 203 204 200 203 205
|
| 638 |
+
200 201 202 203 205 206 203 200 201
|
| 639 |
+
204 203 205 205 206 208 206 208 209
|
| 640 |
+
206 208 210 208 210 211 208 210 212
|
| 641 |
+
209 208 210 210 212 214 211 210 212
|
| 642 |
+
212 214 215 212 214 216 214 216 217
|
| 643 |
+
214 216 218 214 212 213 215 214 216
|
| 644 |
+
216 218 220 217 216 218 218 220 221
|
| 645 |
+
218 220 222 220 222 223 220 222 224
|
| 646 |
+
220 218 219 221 220 222 222 224 226
|
| 647 |
+
223 222 224 224 226 227 224 226 228
|
| 648 |
+
226 228 229 226 228 230 226 224 225
|
| 649 |
+
227 226 228 228 230 232 229 228 230
|
| 650 |
+
230 232 233 230 232 234 232 234 235
|
| 651 |
+
232 230 231 233 232 234 234 235 237
|
| 652 |
+
235 237 238 235 237 239 237 239 240
|
| 653 |
+
237 239 241 238 237 239 239 241 243
|
| 654 |
+
240 239 241 241 243 244 241 243 245
|
| 655 |
+
243 245 246 243 245 247 243 241 242
|
| 656 |
+
244 243 245 245 247 248 246 245 247
|
| 657 |
+
247 248 249 247 248 250 248 250 251
|
| 658 |
+
249 248 250 250 251 253 251 253 254
|
| 659 |
+
251 253 255 253 255 256 253 255 257
|
| 660 |
+
254 253 255 255 257 259 256 255 257
|
| 661 |
+
257 259 260 257 259 261 259 261 262
|
| 662 |
+
259 261 263 259 257 258 260 259 261
|
| 663 |
+
261 263 265 262 261 263 263 265 266
|
| 664 |
+
263 265 267 265 267 268 265 267 269
|
| 665 |
+
265 263 264 266 265 267 267 269 271
|
| 666 |
+
268 267 269 269 271 272 269 271 273
|
| 667 |
+
271 273 274 271 273 275 271 269 270
|
| 668 |
+
272 271 273 273 275 276 274 273 275
|
| 669 |
+
275 276 277 275 276 278 276 278 279
|
| 670 |
+
276 278 280 277 276 278 278 280 282
|
| 671 |
+
279 278 280 280 282 283 280 282 284
|
| 672 |
+
282 284 285 282 284 286 282 280 281
|
| 673 |
+
283 282 284 284 286 290 285 284 286
|
| 674 |
+
286 290 291 286 290 292 286 287 288
|
| 675 |
+
286 287 289 290 292 293 290 292 294
|
| 676 |
+
290 286 287 291 290 292 292 294 297
|
| 677 |
+
293 292 294 294 297 298 294 297 299
|
| 678 |
+
294 295 296 297 299 300 297 299 301
|
| 679 |
+
297 294 295 298 297 299 299 301 303
|
| 680 |
+
300 299 301 301 303 304 301 303 305
|
| 681 |
+
303 305 306 303 301 302 304 303 305
|
| 682 |
+
305 306 308 306 308 309 306 308 310
|
| 683 |
+
308 310 311 308 310 312 309 308 310
|
| 684 |
+
310 312 314 311 310 312 312 314 315
|
| 685 |
+
312 314 316 314 316 317 314 316 318
|
| 686 |
+
314 312 313 315 314 316 316 318 321
|
| 687 |
+
317 316 318 318 321 322 318 321 323
|
| 688 |
+
318 319 320 321 323 324 321 323 325
|
| 689 |
+
321 318 319 322 321 323 323 325 328
|
| 690 |
+
324 323 325 325 328 329 325 328 330
|
| 691 |
+
325 326 327 328 330 331 328 330 332
|
| 692 |
+
328 325 326 329 328 330 330 332 334
|
| 693 |
+
331 330 332 332 334 335 332 334 336
|
| 694 |
+
334 336 337 334 336 338 334 332 333
|
| 695 |
+
335 334 336 336 338 342 337 336 338
|
| 696 |
+
338 342 343 338 342 344 338 339 340
|
| 697 |
+
338 339 341 342 344 345 342 344 346
|
| 698 |
+
342 338 339 343 342 344 344 346 349
|
| 699 |
+
345 344 346 346 349 350 346 349 351
|
| 700 |
+
346 347 348 349 351 352 349 351 353
|
| 701 |
+
349 346 347 350 349 351 351 353 356
|
| 702 |
+
352 351 353 353 356 357 353 356 358
|
| 703 |
+
353 354 355 356 358 359 356 358 360
|
| 704 |
+
356 353 354 357 356 358 358 360 362
|
| 705 |
+
359 358 360 360 362 363 360 362 364
|
| 706 |
+
362 364 365 362 360 361 363 362 364
|
| 707 |
+
364 365 367 365 367 368 365 367 369
|
| 708 |
+
367 369 370 367 369 371 368 367 369
|
| 709 |
+
369 371 373 370 369 371 371 373 374
|
| 710 |
+
371 373 375 373 375 376 373 371 372
|
| 711 |
+
374 373 375 375 376 378 376 378 379
|
| 712 |
+
376 378 380 378 380 381 379 378 380
|
| 713 |
+
380 381 383 381 383 384 381 383 385
|
| 714 |
+
383 385 386 383 385 387 384 383 385
|
| 715 |
+
385 387 388 386 385 387 387 388 389
|
| 716 |
+
387 388 390 388 390 391 388 390 392
|
| 717 |
+
389 388 390 390 392 394 391 390 392
|
| 718 |
+
392 394 395 392 394 396 394 396 397
|
| 719 |
+
394 392 393 395 394 396 396 397 399
|
| 720 |
+
397 399 400 397 399 401 399 401 402
|
| 721 |
+
399 401 403 400 399 401 401 403 405
|
| 722 |
+
402 401 403 403 405 406 403 405 407
|
| 723 |
+
405 407 408 405 407 409 405 403 404
|
| 724 |
+
406 405 407 407 409 410 408 407 409
|
| 725 |
+
409 410 411 409 410 412 410 412 413
|
| 726 |
+
410 412 414 411 410 412 412 414 415
|
| 727 |
+
413 412 414 414 415 416 414 415 417
|
| 728 |
+
415 417 418 415 417 419 416 415 417
|
| 729 |
+
417 419 420 418 417 419 419 420 421
|
| 730 |
+
419 420 422 420 422 423 420 422 424
|
| 731 |
+
421 420 422 422 424 426 423 422 424
|
| 732 |
+
424 426 427 426 424 425
|
| 733 |
+
|
| 734 |
+
650 !NPHI: dihedrals
|
| 735 |
+
1 2 4 6 1 2 4 5
|
| 736 |
+
2 4 6 8 2 4 6 7
|
| 737 |
+
4 6 8 10 5 4 6 8
|
| 738 |
+
5 4 6 7 6 8 10 12
|
| 739 |
+
6 8 10 11 7 6 8 10
|
| 740 |
+
8 10 12 14 8 10 12 13
|
| 741 |
+
9 8 10 12 9 8 10 11
|
| 742 |
+
10 12 14 17 11 10 12 14
|
| 743 |
+
11 10 12 13 12 14 17 19
|
| 744 |
+
12 14 17 18 13 12 14 17
|
| 745 |
+
14 17 19 21 14 17 19 20
|
| 746 |
+
15 14 17 19 15 14 17 18
|
| 747 |
+
16 15 14 17 17 19 21 24
|
| 748 |
+
18 17 19 21 18 17 19 20
|
| 749 |
+
19 21 24 26 19 21 24 25
|
| 750 |
+
20 19 21 24 21 24 26 28
|
| 751 |
+
21 24 26 27 22 21 24 26
|
| 752 |
+
22 21 24 25 23 22 21 24
|
| 753 |
+
24 26 28 30 25 24 26 28
|
| 754 |
+
25 24 26 27 26 28 30 32
|
| 755 |
+
26 28 30 31 27 26 28 30
|
| 756 |
+
28 30 32 33 29 28 30 32
|
| 757 |
+
29 28 30 31 30 32 33 35
|
| 758 |
+
31 30 32 33 32 33 35 37
|
| 759 |
+
32 33 35 36 33 35 37 39
|
| 760 |
+
33 35 37 38 35 37 39 42
|
| 761 |
+
36 35 37 39 36 35 37 38
|
| 762 |
+
37 39 42 44 37 39 42 43
|
| 763 |
+
38 37 39 42 39 42 44 46
|
| 764 |
+
39 42 44 45 40 39 42 44
|
| 765 |
+
40 39 42 43 41 40 39 42
|
| 766 |
+
42 44 46 48 43 42 44 46
|
| 767 |
+
43 42 44 45 44 46 48 50
|
| 768 |
+
44 46 48 49 45 44 46 48
|
| 769 |
+
46 48 50 52 46 48 50 51
|
| 770 |
+
47 46 48 50 47 46 48 49
|
| 771 |
+
48 50 52 54 49 48 50 52
|
| 772 |
+
49 48 50 51 50 52 54 56
|
| 773 |
+
50 52 54 55 51 50 52 54
|
| 774 |
+
52 54 56 57 53 52 54 56
|
| 775 |
+
53 52 54 55 54 56 57 59
|
| 776 |
+
55 54 56 57 56 57 59 61
|
| 777 |
+
56 57 59 60 57 59 61 63
|
| 778 |
+
57 59 61 62 59 61 63 66
|
| 779 |
+
60 59 61 63 60 59 61 62
|
| 780 |
+
61 63 66 68 61 63 66 67
|
| 781 |
+
62 61 63 66 63 66 68 70
|
| 782 |
+
63 66 68 69 64 63 66 68
|
| 783 |
+
64 63 66 67 65 64 63 66
|
| 784 |
+
66 68 70 72 67 66 68 70
|
| 785 |
+
67 66 68 69 68 70 72 74
|
| 786 |
+
68 70 72 73 69 68 70 72
|
| 787 |
+
70 72 74 76 70 72 74 75
|
| 788 |
+
71 70 72 74 71 70 72 73
|
| 789 |
+
72 74 76 78 73 72 74 76
|
| 790 |
+
73 72 74 75 74 76 78 80
|
| 791 |
+
74 76 78 79 75 74 76 78
|
| 792 |
+
76 78 80 81 77 76 78 80
|
| 793 |
+
77 76 78 79 78 80 81 83
|
| 794 |
+
79 78 80 81 80 81 83 85
|
| 795 |
+
80 81 83 84 81 83 85 87
|
| 796 |
+
81 83 85 86 83 85 87 90
|
| 797 |
+
84 83 85 87 84 83 85 86
|
| 798 |
+
85 87 90 92 85 87 90 91
|
| 799 |
+
86 85 87 90 87 90 92 94
|
| 800 |
+
87 90 92 93 88 87 90 92
|
| 801 |
+
88 87 90 91 89 88 87 90
|
| 802 |
+
90 92 94 95 91 90 92 94
|
| 803 |
+
91 90 92 93 92 94 95 97
|
| 804 |
+
92 94 95 96 93 92 94 95
|
| 805 |
+
94 95 97 98 95 97 98 100
|
| 806 |
+
96 95 97 98 97 98 100 102
|
| 807 |
+
97 98 100 101 98 100 102 104
|
| 808 |
+
98 100 102 103 100 102 104 106
|
| 809 |
+
101 100 102 104 101 100 102 103
|
| 810 |
+
102 104 106 108 102 104 106 107
|
| 811 |
+
103 102 104 106 104 106 108 110
|
| 812 |
+
104 106 108 109 105 104 106 108
|
| 813 |
+
105 104 106 107 106 108 110 112
|
| 814 |
+
107 106 108 110 107 106 108 109
|
| 815 |
+
108 110 112 114 108 110 112 113
|
| 816 |
+
109 108 110 112 110 112 114 116
|
| 817 |
+
110 112 114 115 111 110 112 114
|
| 818 |
+
111 110 112 113 112 114 116 118
|
| 819 |
+
113 112 114 116 113 112 114 115
|
| 820 |
+
114 116 118 120 114 116 118 119
|
| 821 |
+
115 114 116 118 116 118 120 122
|
| 822 |
+
116 118 120 121 117 116 118 120
|
| 823 |
+
117 116 118 119 118 120 122 125
|
| 824 |
+
119 118 120 122 119 118 120 121
|
| 825 |
+
120 122 125 127 120 122 125 126
|
| 826 |
+
121 120 122 125 122 125 127 129
|
| 827 |
+
122 125 127 128 123 122 125 127
|
| 828 |
+
123 122 125 126 124 123 122 125
|
| 829 |
+
125 127 129 131 126 125 127 129
|
| 830 |
+
126 125 127 128 127 129 131 133
|
| 831 |
+
127 129 131 132 128 127 129 131
|
| 832 |
+
129 131 133 135 129 131 133 134
|
| 833 |
+
130 129 131 133 130 129 131 132
|
| 834 |
+
131 133 135 137 132 131 133 135
|
| 835 |
+
132 131 133 134 133 135 137 139
|
| 836 |
+
133 135 137 138 134 133 135 137
|
| 837 |
+
135 137 139 141 135 137 139 140
|
| 838 |
+
136 135 137 139 136 135 137 138
|
| 839 |
+
137 139 141 142 138 137 139 141
|
| 840 |
+
138 137 139 140 139 141 142 144
|
| 841 |
+
139 141 142 143 140 139 141 142
|
| 842 |
+
141 142 144 146 141 142 144 145
|
| 843 |
+
142 144 146 148 143 142 144 146
|
| 844 |
+
143 142 144 145 144 146 148 150
|
| 845 |
+
144 146 148 149 145 144 146 148
|
| 846 |
+
146 148 150 152 146 148 150 151
|
| 847 |
+
147 146 148 150 147 146 148 149
|
| 848 |
+
148 150 152 154 149 148 150 152
|
| 849 |
+
149 148 150 151 150 152 154 156
|
| 850 |
+
150 152 154 155 151 150 152 154
|
| 851 |
+
152 154 156 158 152 154 156 157
|
| 852 |
+
153 152 154 156 153 152 154 155
|
| 853 |
+
154 156 158 160 155 154 156 158
|
| 854 |
+
155 154 156 157 156 158 160 162
|
| 855 |
+
156 158 160 161 157 156 158 160
|
| 856 |
+
158 160 162 164 158 160 162 163
|
| 857 |
+
159 158 160 162 159 158 160 161
|
| 858 |
+
160 162 164 166 161 160 162 164
|
| 859 |
+
161 160 162 163 162 164 166 168
|
| 860 |
+
162 164 166 167 163 162 164 166
|
| 861 |
+
164 166 168 170 164 166 168 169
|
| 862 |
+
165 164 166 168 165 164 166 167
|
| 863 |
+
166 168 170 172 167 166 168 170
|
| 864 |
+
167 166 168 169 168 170 172 174
|
| 865 |
+
168 170 172 173 169 168 170 172
|
| 866 |
+
170 172 174 176 170 172 174 175
|
| 867 |
+
171 170 172 174 171 170 172 173
|
| 868 |
+
172 174 176 178 173 172 174 176
|
| 869 |
+
173 172 174 175 174 176 178 180
|
| 870 |
+
174 176 178 179 175 174 176 178
|
| 871 |
+
176 178 180 182 176 178 180 181
|
| 872 |
+
177 176 178 180 177 176 178 179
|
| 873 |
+
178 180 182 184 179 178 180 182
|
| 874 |
+
179 178 180 181 180 182 184 186
|
| 875 |
+
180 182 184 185 181 180 182 184
|
| 876 |
+
182 184 186 188 182 184 186 187
|
| 877 |
+
183 182 184 186 183 182 184 185
|
| 878 |
+
184 186 188 190 185 184 186 188
|
| 879 |
+
185 184 186 187 186 188 190 192
|
| 880 |
+
186 188 190 191 187 186 188 190
|
| 881 |
+
188 190 192 194 188 190 192 193
|
| 882 |
+
189 188 190 192 189 188 190 191
|
| 883 |
+
190 192 194 196 191 190 192 194
|
| 884 |
+
191 190 192 193 192 194 196 198
|
| 885 |
+
192 194 196 197 193 192 194 196
|
| 886 |
+
194 196 198 200 194 196 198 199
|
| 887 |
+
195 194 196 198 195 194 196 197
|
| 888 |
+
196 198 200 203 197 196 198 200
|
| 889 |
+
197 196 198 199 198 200 203 205
|
| 890 |
+
198 200 203 204 199 198 200 203
|
| 891 |
+
200 203 205 206 201 200 203 205
|
| 892 |
+
201 200 203 204 202 201 200 203
|
| 893 |
+
203 205 206 208 204 203 205 206
|
| 894 |
+
205 206 208 210 205 206 208 209
|
| 895 |
+
206 208 210 212 206 208 210 211
|
| 896 |
+
208 210 212 214 209 208 210 212
|
| 897 |
+
209 208 210 211 210 212 214 216
|
| 898 |
+
210 212 214 215 211 210 212 214
|
| 899 |
+
212 214 216 218 212 214 216 217
|
| 900 |
+
213 212 214 216 213 212 214 215
|
| 901 |
+
214 216 218 220 215 214 216 218
|
| 902 |
+
215 214 216 217 216 218 220 222
|
| 903 |
+
216 218 220 221 217 216 218 220
|
| 904 |
+
218 220 222 224 218 220 222 223
|
| 905 |
+
219 218 220 222 219 218 220 221
|
| 906 |
+
220 222 224 226 221 220 222 224
|
| 907 |
+
221 220 222 223 222 224 226 228
|
| 908 |
+
222 224 226 227 223 222 224 226
|
| 909 |
+
224 226 228 230 224 226 228 229
|
| 910 |
+
225 224 226 228 225 224 226 227
|
| 911 |
+
226 228 230 232 227 226 228 230
|
| 912 |
+
227 226 228 229 228 230 232 234
|
| 913 |
+
228 230 232 233 229 228 230 232
|
| 914 |
+
230 232 234 235 231 230 232 234
|
| 915 |
+
231 230 232 233 232 234 235 237
|
| 916 |
+
233 232 234 235 234 235 237 239
|
| 917 |
+
234 235 237 238 235 237 239 241
|
| 918 |
+
235 237 239 240 237 239 241 243
|
| 919 |
+
238 237 239 241 238 237 239 240
|
| 920 |
+
239 241 243 245 239 241 243 244
|
| 921 |
+
240 239 241 243 241 243 245 247
|
| 922 |
+
241 243 245 246 242 241 243 245
|
| 923 |
+
242 241 243 244 243 245 247 248
|
| 924 |
+
244 243 245 247 244 243 245 246
|
| 925 |
+
245 247 248 250 245 247 248 249
|
| 926 |
+
246 245 247 248 247 248 250 251
|
| 927 |
+
248 250 251 253 249 248 250 251
|
| 928 |
+
250 251 253 255 250 251 253 254
|
| 929 |
+
251 253 255 257 251 253 255 256
|
| 930 |
+
253 255 257 259 254 253 255 257
|
| 931 |
+
254 253 255 256 255 257 259 261
|
| 932 |
+
255 257 259 260 256 255 257 259
|
| 933 |
+
257 259 261 263 257 259 261 262
|
| 934 |
+
258 257 259 261 258 257 259 260
|
| 935 |
+
259 261 263 265 260 259 261 263
|
| 936 |
+
260 259 261 262 261 263 265 267
|
| 937 |
+
261 263 265 266 262 261 263 265
|
| 938 |
+
263 265 267 269 263 265 267 268
|
| 939 |
+
264 263 265 267 264 263 265 266
|
| 940 |
+
265 267 269 271 266 265 267 269
|
| 941 |
+
266 265 267 268 267 269 271 273
|
| 942 |
+
267 269 271 272 268 267 269 271
|
| 943 |
+
269 271 273 275 269 271 273 274
|
| 944 |
+
270 269 271 273 270 269 271 272
|
| 945 |
+
271 273 275 276 272 271 273 275
|
| 946 |
+
272 271 273 274 273 275 276 278
|
| 947 |
+
273 275 276 277 274 273 275 276
|
| 948 |
+
275 276 278 280 275 276 278 279
|
| 949 |
+
276 278 280 282 277 276 278 280
|
| 950 |
+
277 276 278 279 278 280 282 284
|
| 951 |
+
278 280 282 283 279 278 280 282
|
| 952 |
+
280 282 284 286 280 282 284 285
|
| 953 |
+
281 280 282 284 281 280 282 283
|
| 954 |
+
282 284 286 290 283 282 284 286
|
| 955 |
+
283 282 284 285 284 286 290 292
|
| 956 |
+
284 286 290 291 285 284 286 290
|
| 957 |
+
286 290 292 294 286 290 292 293
|
| 958 |
+
287 286 290 292 287 286 290 291
|
| 959 |
+
288 287 286 290 289 287 286 290
|
| 960 |
+
290 292 294 297 291 290 292 294
|
| 961 |
+
291 290 292 293 292 294 297 299
|
| 962 |
+
292 294 297 298 293 292 294 297
|
| 963 |
+
294 297 299 301 294 297 299 300
|
| 964 |
+
295 294 297 299 295 294 297 298
|
| 965 |
+
296 295 294 297 297 299 301 303
|
| 966 |
+
298 297 299 301 298 297 299 300
|
| 967 |
+
299 301 303 305 299 301 303 304
|
| 968 |
+
300 299 301 303 301 303 305 306
|
| 969 |
+
302 301 303 305 302 301 303 304
|
| 970 |
+
303 305 306 308 304 303 305 306
|
| 971 |
+
305 306 308 310 305 306 308 309
|
| 972 |
+
306 308 310 312 306 308 310 311
|
| 973 |
+
308 310 312 314 309 308 310 312
|
| 974 |
+
309 308 310 311 310 312 314 316
|
| 975 |
+
310 312 314 315 311 310 312 314
|
| 976 |
+
312 314 316 318 312 314 316 317
|
| 977 |
+
313 312 314 316 313 312 314 315
|
| 978 |
+
314 316 318 321 315 314 316 318
|
| 979 |
+
315 314 316 317 316 318 321 323
|
| 980 |
+
316 318 321 322 317 316 318 321
|
| 981 |
+
318 321 323 325 318 321 323 324
|
| 982 |
+
319 318 321 323 319 318 321 322
|
| 983 |
+
320 319 318 321 321 323 325 328
|
| 984 |
+
322 321 323 325 322 321 323 324
|
| 985 |
+
323 325 328 330 323 325 328 329
|
| 986 |
+
324 323 325 328 325 328 330 332
|
| 987 |
+
325 328 330 331 326 325 328 330
|
| 988 |
+
326 325 328 329 327 326 325 328
|
| 989 |
+
328 330 332 334 329 328 330 332
|
| 990 |
+
329 328 330 331 330 332 334 336
|
| 991 |
+
330 332 334 335 331 330 332 334
|
| 992 |
+
332 334 336 338 332 334 336 337
|
| 993 |
+
333 332 334 336 333 332 334 335
|
| 994 |
+
334 336 338 342 335 334 336 338
|
| 995 |
+
335 334 336 337 336 338 342 344
|
| 996 |
+
336 338 342 343 337 336 338 342
|
| 997 |
+
338 342 344 346 338 342 344 345
|
| 998 |
+
339 338 342 344 339 338 342 343
|
| 999 |
+
340 339 338 342 341 339 338 342
|
| 1000 |
+
342 344 346 349 343 342 344 346
|
| 1001 |
+
343 342 344 345 344 346 349 351
|
| 1002 |
+
344 346 349 350 345 344 346 349
|
| 1003 |
+
346 349 351 353 346 349 351 352
|
| 1004 |
+
347 346 349 351 347 346 349 350
|
| 1005 |
+
348 347 346 349 349 351 353 356
|
| 1006 |
+
350 349 351 353 350 349 351 352
|
| 1007 |
+
351 353 356 358 351 353 356 357
|
| 1008 |
+
352 351 353 356 353 356 358 360
|
| 1009 |
+
353 356 358 359 354 353 356 358
|
| 1010 |
+
354 353 356 357 355 354 353 356
|
| 1011 |
+
356 358 360 362 357 356 358 360
|
| 1012 |
+
357 356 358 359 358 360 362 364
|
| 1013 |
+
358 360 362 363 359 358 360 362
|
| 1014 |
+
360 362 364 365 361 360 362 364
|
| 1015 |
+
361 360 362 363 362 364 365 367
|
| 1016 |
+
363 362 364 365 364 365 367 369
|
| 1017 |
+
364 365 367 368 365 367 369 371
|
| 1018 |
+
365 367 369 370 367 369 371 373
|
| 1019 |
+
368 367 369 371 368 367 369 370
|
| 1020 |
+
369 371 373 375 369 371 373 374
|
| 1021 |
+
370 369 371 373 371 373 375 376
|
| 1022 |
+
372 371 373 375 372 371 373 374
|
| 1023 |
+
373 375 376 378 374 373 375 376
|
| 1024 |
+
375 376 378 380 375 376 378 379
|
| 1025 |
+
376 378 380 381 378 380 381 383
|
| 1026 |
+
379 378 380 381 380 381 383 385
|
| 1027 |
+
380 381 383 384 381 383 385 387
|
| 1028 |
+
381 383 385 386 383 385 387 388
|
| 1029 |
+
384 383 385 387 384 383 385 386
|
| 1030 |
+
385 387 388 390 385 387 388 389
|
| 1031 |
+
386 385 387 388 387 388 390 392
|
| 1032 |
+
387 388 390 391 388 390 392 394
|
| 1033 |
+
389 388 390 392 389 388 390 391
|
| 1034 |
+
390 392 394 396 390 392 394 395
|
| 1035 |
+
391 390 392 394 392 394 396 397
|
| 1036 |
+
393 392 394 396 393 392 394 395
|
| 1037 |
+
394 396 397 399 395 394 396 397
|
| 1038 |
+
396 397 399 401 396 397 399 400
|
| 1039 |
+
397 399 401 403 397 399 401 402
|
| 1040 |
+
399 401 403 405 400 399 401 403
|
| 1041 |
+
400 399 401 402 401 403 405 407
|
| 1042 |
+
401 403 405 406 402 401 403 405
|
| 1043 |
+
403 405 407 409 403 405 407 408
|
| 1044 |
+
404 403 405 407 404 403 405 406
|
| 1045 |
+
405 407 409 410 406 405 407 409
|
| 1046 |
+
406 405 407 408 407 409 410 412
|
| 1047 |
+
407 409 410 411 408 407 409 410
|
| 1048 |
+
409 410 412 414 409 410 412 413
|
| 1049 |
+
410 412 414 415 411 410 412 414
|
| 1050 |
+
411 410 412 413 412 414 415 417
|
| 1051 |
+
412 414 415 416 413 412 414 415
|
| 1052 |
+
414 415 417 419 414 415 417 418
|
| 1053 |
+
415 417 419 420 416 415 417 419
|
| 1054 |
+
416 415 417 418 417 419 420 422
|
| 1055 |
+
417 419 420 421 418 417 419 420
|
| 1056 |
+
419 420 422 424 419 420 422 423
|
| 1057 |
+
420 422 424 426 421 420 422 424
|
| 1058 |
+
421 420 422 423 422 424 426 427
|
| 1059 |
+
423 422 424 426 425 424 426 427
|
| 1060 |
+
|
| 1061 |
+
206 !NIMPHI: impropers
|
| 1062 |
+
2 1 4 3 4 2 6 5
|
| 1063 |
+
6 4 8 7 8 6 10 9
|
| 1064 |
+
10 8 12 11 12 10 14 13
|
| 1065 |
+
14 12 17 15 17 14 19 18
|
| 1066 |
+
19 17 21 20 21 19 24 22
|
| 1067 |
+
24 21 26 25 26 24 28 27
|
| 1068 |
+
28 26 30 29 30 28 32 31
|
| 1069 |
+
32 30 33 34 33 32 35 34
|
| 1070 |
+
35 33 37 36 37 35 39 38
|
| 1071 |
+
39 37 42 40 42 39 44 43
|
| 1072 |
+
44 42 46 45 46 44 48 47
|
| 1073 |
+
48 46 50 49 50 48 52 51
|
| 1074 |
+
52 50 54 53 54 52 56 55
|
| 1075 |
+
56 54 57 58 57 56 59 58
|
| 1076 |
+
59 57 61 60 61 59 63 62
|
| 1077 |
+
63 61 66 64 66 63 68 67
|
| 1078 |
+
68 66 70 69 70 68 72 71
|
| 1079 |
+
72 70 74 73 74 72 76 75
|
| 1080 |
+
76 74 78 77 78 76 80 79
|
| 1081 |
+
80 78 81 82 81 80 83 82
|
| 1082 |
+
83 81 85 84 85 83 87 86
|
| 1083 |
+
87 85 90 88 90 87 92 91
|
| 1084 |
+
92 90 94 93 95 94 97 96
|
| 1085 |
+
97 95 98 99 98 97 100 99
|
| 1086 |
+
100 98 102 101 102 100 104 103
|
| 1087 |
+
104 102 106 105 106 104 108 107
|
| 1088 |
+
108 106 110 109 110 108 112 111
|
| 1089 |
+
112 110 114 113 114 112 116 115
|
| 1090 |
+
116 114 118 117 118 116 120 119
|
| 1091 |
+
120 118 122 121 122 120 125 123
|
| 1092 |
+
125 122 127 126 127 125 129 128
|
| 1093 |
+
129 127 131 130 131 129 133 132
|
| 1094 |
+
133 131 135 134 135 133 137 136
|
| 1095 |
+
137 135 139 138 139 137 141 140
|
| 1096 |
+
142 141 144 143 144 142 146 145
|
| 1097 |
+
146 144 148 147 148 146 150 149
|
| 1098 |
+
150 148 152 151 152 150 154 153
|
| 1099 |
+
154 152 156 155 156 154 158 157
|
| 1100 |
+
158 156 160 159 160 158 162 161
|
| 1101 |
+
162 160 164 163 164 162 166 165
|
| 1102 |
+
166 164 168 167 168 166 170 169
|
| 1103 |
+
170 168 172 171 172 170 174 173
|
| 1104 |
+
174 172 176 175 176 174 178 177
|
| 1105 |
+
178 176 180 179 180 178 182 181
|
| 1106 |
+
182 180 184 183 184 182 186 185
|
| 1107 |
+
186 184 188 187 188 186 190 189
|
| 1108 |
+
190 188 192 191 192 190 194 193
|
| 1109 |
+
194 192 196 195 196 194 198 197
|
| 1110 |
+
198 196 200 199 200 198 203 201
|
| 1111 |
+
203 200 205 204 205 203 206 207
|
| 1112 |
+
206 205 208 207 208 206 210 209
|
| 1113 |
+
210 208 212 211 212 210 214 213
|
| 1114 |
+
214 212 216 215 216 214 218 217
|
| 1115 |
+
218 216 220 219 220 218 222 221
|
| 1116 |
+
222 220 224 223 224 222 226 225
|
| 1117 |
+
226 224 228 227 228 226 230 229
|
| 1118 |
+
230 228 232 231 232 230 234 233
|
| 1119 |
+
234 232 235 236 235 234 237 236
|
| 1120 |
+
237 235 239 238 239 237 241 240
|
| 1121 |
+
241 239 243 242 243 241 245 244
|
| 1122 |
+
245 243 247 246 248 247 250 249
|
| 1123 |
+
250 248 251 252 251 250 253 252
|
| 1124 |
+
253 251 255 254 255 253 257 256
|
| 1125 |
+
257 255 259 258 259 257 261 260
|
| 1126 |
+
261 259 263 262 263 261 265 264
|
| 1127 |
+
265 263 267 266 267 265 269 268
|
| 1128 |
+
269 267 271 270 271 269 273 272
|
| 1129 |
+
273 271 275 274 276 275 278 277
|
| 1130 |
+
278 276 280 279 280 278 282 281
|
| 1131 |
+
282 280 284 283 284 282 286 285
|
| 1132 |
+
286 284 290 287 290 286 292 291
|
| 1133 |
+
292 290 294 293 294 292 297 295
|
| 1134 |
+
297 294 299 298 299 297 301 300
|
| 1135 |
+
301 299 303 302 303 301 305 304
|
| 1136 |
+
305 303 306 307 306 305 308 307
|
| 1137 |
+
308 306 310 309 310 308 312 311
|
| 1138 |
+
312 310 314 313 314 312 316 315
|
| 1139 |
+
316 314 318 317 318 316 321 319
|
| 1140 |
+
321 318 323 322 323 321 325 324
|
| 1141 |
+
325 323 328 326 328 325 330 329
|
| 1142 |
+
330 328 332 331 332 330 334 333
|
| 1143 |
+
334 332 336 335 336 334 338 337
|
| 1144 |
+
338 336 342 339 342 338 344 343
|
| 1145 |
+
344 342 346 345 346 344 349 347
|
| 1146 |
+
349 346 351 350 351 349 353 352
|
| 1147 |
+
353 351 356 354 356 353 358 357
|
| 1148 |
+
358 356 360 359 360 358 362 361
|
| 1149 |
+
362 360 364 363 364 362 365 366
|
| 1150 |
+
365 364 367 366 367 365 369 368
|
| 1151 |
+
369 367 371 370 371 369 373 372
|
| 1152 |
+
373 371 375 374 375 373 376 377
|
| 1153 |
+
376 375 378 377 378 376 380 379
|
| 1154 |
+
380 378 381 382 381 380 383 382
|
| 1155 |
+
383 381 385 384 385 383 387 386
|
| 1156 |
+
388 387 390 389 390 388 392 391
|
| 1157 |
+
392 390 394 393 394 392 396 395
|
| 1158 |
+
396 394 397 398 397 396 399 398
|
| 1159 |
+
399 397 401 400 401 399 403 402
|
| 1160 |
+
403 401 405 404 405 403 407 406
|
| 1161 |
+
407 405 409 408 410 409 412 411
|
| 1162 |
+
412 410 414 413 415 414 417 416
|
| 1163 |
+
417 415 419 418 420 419 422 421
|
| 1164 |
+
422 420 424 423 424 422 426 425
|
| 1165 |
+
|
| 1166 |
+
0 !NDON: donors
|
| 1167 |
+
|
| 1168 |
+
|
| 1169 |
+
0 !NACC: acceptors
|
| 1170 |
+
|
| 1171 |
+
|
| 1172 |
+
0 !NNB
|
| 1173 |
+
|
| 1174 |
+
0 0 0 0 0 0 0 0
|
| 1175 |
+
0 0 0 0 0 0 0 0
|
| 1176 |
+
0 0 0 0 0 0 0 0
|
| 1177 |
+
0 0 0 0 0 0 0 0
|
| 1178 |
+
0 0 0 0 0 0 0 0
|
| 1179 |
+
0 0 0 0 0 0 0 0
|
| 1180 |
+
0 0 0 0 0 0 0 0
|
| 1181 |
+
0 0 0 0 0 0 0 0
|
| 1182 |
+
0 0 0 0 0 0 0 0
|
| 1183 |
+
0 0 0 0 0 0 0 0
|
| 1184 |
+
0 0 0 0 0 0 0 0
|
| 1185 |
+
0 0 0 0 0 0 0 0
|
| 1186 |
+
0 0 0 0 0 0 0 0
|
| 1187 |
+
0 0 0 0 0 0 0 0
|
| 1188 |
+
0 0 0 0 0 0 0 0
|
| 1189 |
+
0 0 0 0 0 0 0 0
|
| 1190 |
+
0 0 0 0 0 0 0 0
|
| 1191 |
+
0 0 0 0 0 0 0 0
|
| 1192 |
+
0 0 0 0 0 0 0 0
|
| 1193 |
+
0 0 0 0 0 0 0 0
|
| 1194 |
+
0 0 0 0 0 0 0 0
|
| 1195 |
+
0 0 0 0 0 0 0 0
|
| 1196 |
+
0 0 0 0 0 0 0 0
|
| 1197 |
+
0 0 0 0 0 0 0 0
|
| 1198 |
+
0 0 0 0 0 0 0 0
|
| 1199 |
+
0 0 0 0 0 0 0 0
|
| 1200 |
+
0 0 0 0 0 0 0 0
|
| 1201 |
+
0 0 0 0 0 0 0 0
|
| 1202 |
+
0 0 0 0 0 0 0 0
|
| 1203 |
+
0 0 0 0 0 0 0 0
|
| 1204 |
+
0 0 0 0 0 0 0 0
|
| 1205 |
+
0 0 0 0 0 0 0 0
|
| 1206 |
+
0 0 0 0 0 0 0 0
|
| 1207 |
+
0 0 0 0 0 0 0 0
|
| 1208 |
+
0 0 0 0 0 0 0 0
|
| 1209 |
+
0 0 0 0 0 0 0 0
|
| 1210 |
+
0 0 0 0 0 0 0 0
|
| 1211 |
+
0 0 0 0 0 0 0 0
|
| 1212 |
+
0 0 0 0 0 0 0 0
|
| 1213 |
+
0 0 0 0 0 0 0 0
|
| 1214 |
+
0 0 0 0 0 0 0 0
|
| 1215 |
+
0 0 0 0 0 0 0 0
|
| 1216 |
+
0 0 0 0 0 0 0 0
|
| 1217 |
+
0 0 0 0 0 0 0 0
|
| 1218 |
+
0 0 0 0 0 0 0 0
|
| 1219 |
+
0 0 0 0 0 0 0 0
|
| 1220 |
+
0 0 0 0 0 0 0 0
|
| 1221 |
+
0 0 0 0 0 0 0 0
|
| 1222 |
+
0 0 0 0 0 0 0 0
|
| 1223 |
+
0 0 0 0 0 0 0 0
|
| 1224 |
+
0 0 0 0 0 0 0 0
|
| 1225 |
+
0 0 0 0 0 0 0 0
|
| 1226 |
+
0 0 0 0 0 0 0 0
|
| 1227 |
+
0 0 0
|
| 1228 |
+
|
| 1229 |
+
1 0 !NGRP
|
| 1230 |
+
0 0 0
|
| 1231 |
+
|
| 1232 |
+
50 !NCRTERM: cross-terms
|
| 1233 |
+
4 6 8 10 6 8 10 12
|
| 1234 |
+
10 12 14 17 12 14 17 19
|
| 1235 |
+
17 19 21 24 19 21 24 26
|
| 1236 |
+
24 26 28 30 26 28 30 32
|
| 1237 |
+
35 37 39 42 37 39 42 44
|
| 1238 |
+
42 44 46 48 44 46 48 50
|
| 1239 |
+
48 50 52 54 50 52 54 56
|
| 1240 |
+
59 61 63 66 61 63 66 68
|
| 1241 |
+
66 68 70 72 68 70 72 74
|
| 1242 |
+
72 74 76 78 74 76 78 80
|
| 1243 |
+
83 85 87 90 85 87 90 92
|
| 1244 |
+
100 102 104 106 102 104 106 108
|
| 1245 |
+
106 108 110 112 108 110 112 114
|
| 1246 |
+
112 114 116 118 114 116 118 120
|
| 1247 |
+
118 120 122 125 120 122 125 127
|
| 1248 |
+
125 127 129 131 127 129 131 133
|
| 1249 |
+
131 133 135 137 133 135 137 139
|
| 1250 |
+
142 144 146 148 144 146 148 150
|
| 1251 |
+
148 150 152 154 150 152 154 156
|
| 1252 |
+
154 156 158 160 156 158 160 162
|
| 1253 |
+
160 162 164 166 162 164 166 168
|
| 1254 |
+
166 168 170 172 168 170 172 174
|
| 1255 |
+
172 174 176 178 174 176 178 180
|
| 1256 |
+
178 180 182 184 180 182 184 186
|
| 1257 |
+
184 186 188 190 186 188 190 192
|
| 1258 |
+
190 192 194 196 192 194 196 198
|
| 1259 |
+
196 198 200 203 198 200 203 205
|
| 1260 |
+
208 210 212 214 210 212 214 216
|
| 1261 |
+
214 216 218 220 216 218 220 222
|
| 1262 |
+
220 222 224 226 222 224 226 228
|
| 1263 |
+
226 228 230 232 228 230 232 234
|
| 1264 |
+
237 239 241 243 239 241 243 245
|
| 1265 |
+
253 255 257 259 255 257 259 261
|
| 1266 |
+
259 261 263 265 261 263 265 267
|
| 1267 |
+
265 267 269 271 267 269 271 273
|
| 1268 |
+
276 278 280 282 278 280 282 284
|
| 1269 |
+
282 284 286 290 284 286 290 292
|
| 1270 |
+
290 292 294 297 292 294 297 299
|
| 1271 |
+
297 299 301 303 299 301 303 305
|
| 1272 |
+
308 310 312 314 310 312 314 316
|
| 1273 |
+
314 316 318 321 316 318 321 323
|
| 1274 |
+
321 323 325 328 323 325 328 330
|
| 1275 |
+
328 330 332 334 330 332 334 336
|
| 1276 |
+
334 336 338 342 336 338 342 344
|
| 1277 |
+
342 344 346 349 344 346 349 351
|
| 1278 |
+
349 351 353 356 351 353 356 358
|
| 1279 |
+
356 358 360 362 358 360 362 364
|
| 1280 |
+
367 369 371 373 369 371 373 375
|
| 1281 |
+
388 390 392 394 390 392 394 396
|
| 1282 |
+
399 401 403 405 401 403 405 407
|
| 1283 |
+
|
Data/A0A494C0Y3_161_232/A0A494C0Y3_161_232.xlsx
ADDED
|
Binary file (10 kB). View file
|
|
|
Data/A2RUS2_1_43/A2RUS2_1_43.psf
ADDED
|
@@ -0,0 +1,782 @@
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
258 !NATOM
|
| 10 |
+
1 P000 1 MET N NH1 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 MET H H 0.000000 25.0080 0
|
| 12 |
+
3 P000 1 MET CA C1E 0.000000 23.0190 0
|
| 13 |
+
4 P000 1 MET CB A5M 0.000000 75.1490 0
|
| 14 |
+
5 P000 1 MET C C 0.000000 22.0110 0
|
| 15 |
+
6 P000 1 MET O O 0.000000 25.9990 0
|
| 16 |
+
7 P000 2 ARG N NH1 0.000000 24.0070 0
|
| 17 |
+
8 P000 2 ARG H H 0.000000 25.0080 0
|
| 18 |
+
9 P000 2 ARG CA C1E 0.000000 23.0190 0
|
| 19 |
+
10 P000 2 ARG CB A3R 0.000000 42.0810 0
|
| 20 |
+
11 P000 2 ARG CC QDR 1.000000 59.0720 0
|
| 21 |
+
12 P000 2 ARG C C 0.000000 22.0110 0
|
| 22 |
+
13 P000 2 ARG O O 0.000000 25.9990 0
|
| 23 |
+
14 P000 3 SER N NH1 0.000000 24.0070 0
|
| 24 |
+
15 P000 3 SER H H 0.000000 25.0080 0
|
| 25 |
+
16 P000 3 SER CA C1E 0.000000 23.0190 0
|
| 26 |
+
17 P000 3 SER CB P1S 0.000000 31.0340 0
|
| 27 |
+
18 P000 3 SER C C 0.000000 22.0110 0
|
| 28 |
+
19 P000 3 SER O O 0.000000 25.9990 0
|
| 29 |
+
20 P000 4 LEU N NH1 0.000000 24.0070 0
|
| 30 |
+
21 P000 4 LEU H H 0.000000 25.0080 0
|
| 31 |
+
22 P000 4 LEU CA C1E 0.000000 23.0190 0
|
| 32 |
+
23 P000 4 LEU CB A1L 0.000000 57.1160 0
|
| 33 |
+
24 P000 4 LEU C C 0.000000 22.0110 0
|
| 34 |
+
25 P000 4 LEU O O 0.000000 25.9990 0
|
| 35 |
+
26 P000 5 ARG N NH1 0.000000 24.0070 0
|
| 36 |
+
27 P000 5 ARG H H 0.000000 25.0080 0
|
| 37 |
+
28 P000 5 ARG CA C1E 0.000000 23.0190 0
|
| 38 |
+
29 P000 5 ARG CB A3R 0.000000 42.0810 0
|
| 39 |
+
30 P000 5 ARG CC QDR 1.000000 59.0720 0
|
| 40 |
+
31 P000 5 ARG C C 0.000000 22.0110 0
|
| 41 |
+
32 P000 5 ARG O O 0.000000 25.9990 0
|
| 42 |
+
33 P000 6 LYS N NH1 0.000000 24.0070 0
|
| 43 |
+
34 P000 6 LYS H H 0.000000 25.0080 0
|
| 44 |
+
35 P000 6 LYS CA C1E 0.000000 23.0190 0
|
| 45 |
+
36 P000 6 LYS CB A3K 0.000000 42.0810 0
|
| 46 |
+
37 P000 6 LYS CC QDK 1.000000 31.0580 0
|
| 47 |
+
38 P000 6 LYS C C 0.000000 22.0110 0
|
| 48 |
+
39 P000 6 LYS O O 0.000000 25.9990 0
|
| 49 |
+
40 P000 7 LYS N NH1 0.000000 24.0070 0
|
| 50 |
+
41 P000 7 LYS H H 0.000000 25.0080 0
|
| 51 |
+
42 P000 7 LYS CA C1E 0.000000 23.0190 0
|
| 52 |
+
43 P000 7 LYS CB A3K 0.000000 42.0810 0
|
| 53 |
+
44 P000 7 LYS CC QDK 1.000000 31.0580 0
|
| 54 |
+
45 P000 7 LYS C C 0.000000 22.0110 0
|
| 55 |
+
46 P000 7 LYS O O 0.000000 25.9990 0
|
| 56 |
+
47 P000 8 ARG N NH1 0.000000 24.0070 0
|
| 57 |
+
48 P000 8 ARG H H 0.000000 25.0080 0
|
| 58 |
+
49 P000 8 ARG CA C1E 0.000000 23.0190 0
|
| 59 |
+
50 P000 8 ARG CB A3R 0.000000 42.0810 0
|
| 60 |
+
51 P000 8 ARG CC QDR 1.000000 59.0720 0
|
| 61 |
+
52 P000 8 ARG C C 0.000000 22.0110 0
|
| 62 |
+
53 P000 8 ARG O O 0.000000 25.9990 0
|
| 63 |
+
54 P000 9 GLU N NH1 0.000000 24.0070 0
|
| 64 |
+
55 P000 9 GLU H H 0.000000 25.0080 0
|
| 65 |
+
56 P000 9 GLU CA C1E 0.000000 23.0190 0
|
| 66 |
+
57 P000 9 GLU CB QAE -1.000000 72.0630 0
|
| 67 |
+
58 P000 9 GLU C C 0.000000 22.0110 0
|
| 68 |
+
59 P000 9 GLU O O 0.000000 25.9990 0
|
| 69 |
+
60 P000 10 LYS N NH1 0.000000 24.0070 0
|
| 70 |
+
61 P000 10 LYS H H 0.000000 25.0080 0
|
| 71 |
+
62 P000 10 LYS CA C1E 0.000000 23.0190 0
|
| 72 |
+
63 P000 10 LYS CB A3K 0.000000 42.0810 0
|
| 73 |
+
64 P000 10 LYS CC QDK 1.000000 31.0580 0
|
| 74 |
+
65 P000 10 LYS C C 0.000000 22.0110 0
|
| 75 |
+
66 P000 10 LYS O O 0.000000 25.9990 0
|
| 76 |
+
67 P000 11 PRO N N 0.000000 24.0070 0
|
| 77 |
+
68 P000 11 PRO CA C1E 0.000000 23.0190 0
|
| 78 |
+
69 P000 11 PRO CB A2P 0.000000 42.0810 0
|
| 79 |
+
70 P000 11 PRO C C 0.000000 22.0110 0
|
| 80 |
+
71 P000 11 PRO O O 0.000000 25.9990 0
|
| 81 |
+
72 P000 12 ARG N NH1 0.000000 24.0070 0
|
| 82 |
+
73 P000 12 ARG H H 0.000000 25.0080 0
|
| 83 |
+
74 P000 12 ARG CA C1E 0.000000 23.0190 0
|
| 84 |
+
75 P000 12 ARG CB A3R 0.000000 42.0810 0
|
| 85 |
+
76 P000 12 ARG CC QDR 1.000000 59.0720 0
|
| 86 |
+
77 P000 12 ARG C C 0.000000 22.0110 0
|
| 87 |
+
78 P000 12 ARG O O 0.000000 25.9990 0
|
| 88 |
+
79 P000 13 PRO N N 0.000000 24.0070 0
|
| 89 |
+
80 P000 13 PRO CA C1E 0.000000 23.0190 0
|
| 90 |
+
81 P000 13 PRO CB A2P 0.000000 42.0810 0
|
| 91 |
+
82 P000 13 PRO C C 0.000000 22.0110 0
|
| 92 |
+
83 P000 13 PRO O O 0.000000 25.9990 0
|
| 93 |
+
84 P000 14 GLU N NH1 0.000000 24.0070 0
|
| 94 |
+
85 P000 14 GLU H H 0.000000 25.0080 0
|
| 95 |
+
86 P000 14 GLU CA C1E 0.000000 23.0190 0
|
| 96 |
+
87 P000 14 GLU CB QAE -1.000000 72.0630 0
|
| 97 |
+
88 P000 14 GLU C C 0.000000 22.0110 0
|
| 98 |
+
89 P000 14 GLU O O 0.000000 25.9990 0
|
| 99 |
+
90 P000 15 GLN N NH1 0.000000 24.0070 0
|
| 100 |
+
91 P000 15 GLN H H 0.000000 25.0080 0
|
| 101 |
+
92 P000 15 GLN CA C1E 0.000000 23.0190 0
|
| 102 |
+
93 P000 15 GLN CB P4Q 0.000000 72.0870 0
|
| 103 |
+
94 P000 15 GLN C C 0.000000 22.0110 0
|
| 104 |
+
95 P000 15 GLN O O 0.000000 25.9990 0
|
| 105 |
+
96 P000 16 TRP N NH1 0.000000 24.0070 0
|
| 106 |
+
97 P000 16 TRP H H 0.000000 25.0080 0
|
| 107 |
+
98 P000 16 TRP CA C1E 0.000000 23.0190 0
|
| 108 |
+
99 P000 16 TRP CB A1W 0.000000 26.0380 0
|
| 109 |
+
100 P000 16 TRP CC P1W 0.000000 28.0340 0
|
| 110 |
+
101 P000 16 TRP CD A2W 0.000000 24.0220 0
|
| 111 |
+
102 P000 16 TRP CE A3W 0.000000 26.0380 0
|
| 112 |
+
103 P000 16 TRP CF A4W 0.000000 26.0380 0
|
| 113 |
+
104 P000 16 TRP C C 0.000000 22.0110 0
|
| 114 |
+
105 P000 16 TRP O O 0.000000 25.9990 0
|
| 115 |
+
106 P000 17 LYS N NH1 0.000000 24.0070 0
|
| 116 |
+
107 P000 17 LYS H H 0.000000 25.0080 0
|
| 117 |
+
108 P000 17 LYS CA C1E 0.000000 23.0190 0
|
| 118 |
+
109 P000 17 LYS CB A3K 0.000000 42.0810 0
|
| 119 |
+
110 P000 17 LYS CC QDK 1.000000 31.0580 0
|
| 120 |
+
111 P000 17 LYS C C 0.000000 22.0110 0
|
| 121 |
+
112 P000 17 LYS O O 0.000000 25.9990 0
|
| 122 |
+
113 P000 18 GLY N NH1 0.000000 24.0070 0
|
| 123 |
+
114 P000 18 GLY H H 0.000000 25.0080 0
|
| 124 |
+
115 P000 18 GLY CA C2E 0.000000 24.0270 0
|
| 125 |
+
116 P000 18 GLY C C 0.000000 22.0110 0
|
| 126 |
+
117 P000 18 GLY O O 0.000000 25.9990 0
|
| 127 |
+
118 P000 19 LEU N NH1 0.000000 24.0070 0
|
| 128 |
+
119 P000 19 LEU H H 0.000000 25.0080 0
|
| 129 |
+
120 P000 19 LEU CA C1E 0.000000 23.0190 0
|
| 130 |
+
121 P000 19 LEU CB A1L 0.000000 57.1160 0
|
| 131 |
+
122 P000 19 LEU C C 0.000000 22.0110 0
|
| 132 |
+
123 P000 19 LEU O O 0.000000 25.9990 0
|
| 133 |
+
124 P000 20 PRO N N 0.000000 24.0070 0
|
| 134 |
+
125 P000 20 PRO CA C1E 0.000000 23.0190 0
|
| 135 |
+
126 P000 20 PRO CB A2P 0.000000 42.0810 0
|
| 136 |
+
127 P000 20 PRO C C 0.000000 22.0110 0
|
| 137 |
+
128 P000 20 PRO O O 0.000000 25.9990 0
|
| 138 |
+
129 P000 21 GLY N NH1 0.000000 24.0070 0
|
| 139 |
+
130 P000 21 GLY H H 0.000000 25.0080 0
|
| 140 |
+
131 P000 21 GLY CA C2E 0.000000 24.0270 0
|
| 141 |
+
132 P000 21 GLY C C 0.000000 22.0110 0
|
| 142 |
+
133 P000 21 GLY O O 0.000000 25.9990 0
|
| 143 |
+
134 P000 22 PRO N N 0.000000 24.0070 0
|
| 144 |
+
135 P000 22 PRO CA C1E 0.000000 23.0190 0
|
| 145 |
+
136 P000 22 PRO CB A2P 0.000000 42.0810 0
|
| 146 |
+
137 P000 22 PRO C C 0.000000 22.0110 0
|
| 147 |
+
138 P000 22 PRO O O 0.000000 25.9990 0
|
| 148 |
+
139 P000 23 PRO N N 0.000000 24.0070 0
|
| 149 |
+
140 P000 23 PRO CA C1E 0.000000 23.0190 0
|
| 150 |
+
141 P000 23 PRO CB A2P 0.000000 42.0810 0
|
| 151 |
+
142 P000 23 PRO C C 0.000000 22.0110 0
|
| 152 |
+
143 P000 23 PRO O O 0.000000 25.9990 0
|
| 153 |
+
144 P000 24 ARG N NH1 0.000000 24.0070 0
|
| 154 |
+
145 P000 24 ARG H H 0.000000 25.0080 0
|
| 155 |
+
146 P000 24 ARG CA C1E 0.000000 23.0190 0
|
| 156 |
+
147 P000 24 ARG CB A3R 0.000000 42.0810 0
|
| 157 |
+
148 P000 24 ARG CC QDR 1.000000 59.0720 0
|
| 158 |
+
149 P000 24 ARG C C 0.000000 22.0110 0
|
| 159 |
+
150 P000 24 ARG O O 0.000000 25.9990 0
|
| 160 |
+
151 P000 25 ALA N NH1 0.000000 24.0070 0
|
| 161 |
+
152 P000 25 ALA H H 0.000000 25.0080 0
|
| 162 |
+
153 P000 25 ALA CA C1E 0.000000 23.0190 0
|
| 163 |
+
154 P000 25 ALA CB C3E 0.000000 25.0350 0
|
| 164 |
+
155 P000 25 ALA C C 0.000000 22.0110 0
|
| 165 |
+
156 P000 25 ALA O O 0.000000 25.9990 0
|
| 166 |
+
157 P000 26 PRO N N 0.000000 24.0070 0
|
| 167 |
+
158 P000 26 PRO CA C1E 0.000000 23.0190 0
|
| 168 |
+
159 P000 26 PRO CB A2P 0.000000 42.0810 0
|
| 169 |
+
160 P000 26 PRO C C 0.000000 22.0110 0
|
| 170 |
+
161 P000 26 PRO O O 0.000000 25.9990 0
|
| 171 |
+
162 P000 27 GLU N NH1 0.000000 24.0070 0
|
| 172 |
+
163 P000 27 GLU H H 0.000000 25.0080 0
|
| 173 |
+
164 P000 27 GLU CA C1E 0.000000 23.0190 0
|
| 174 |
+
165 P000 27 GLU CB QAE -1.000000 72.0630 0
|
| 175 |
+
166 P000 27 GLU C C 0.000000 22.0110 0
|
| 176 |
+
167 P000 27 GLU O O 0.000000 25.9990 0
|
| 177 |
+
168 P000 28 PRO N N 0.000000 24.0070 0
|
| 178 |
+
169 P000 28 PRO CA C1E 0.000000 23.0190 0
|
| 179 |
+
170 P000 28 PRO CB A2P 0.000000 42.0810 0
|
| 180 |
+
171 P000 28 PRO C C 0.000000 22.0110 0
|
| 181 |
+
172 P000 28 PRO O O 0.000000 25.9990 0
|
| 182 |
+
173 P000 29 GLU N NH1 0.000000 24.0070 0
|
| 183 |
+
174 P000 29 GLU H H 0.000000 25.0080 0
|
| 184 |
+
175 P000 29 GLU CA C1E 0.000000 23.0190 0
|
| 185 |
+
176 P000 29 GLU CB QAE -1.000000 72.0630 0
|
| 186 |
+
177 P000 29 GLU C C 0.000000 22.0110 0
|
| 187 |
+
178 P000 29 GLU O O 0.000000 25.9990 0
|
| 188 |
+
179 P000 30 ASP N NH1 0.000000 24.0070 0
|
| 189 |
+
180 P000 30 ASP H H 0.000000 25.0080 0
|
| 190 |
+
181 P000 30 ASP CA C1E 0.000000 23.0190 0
|
| 191 |
+
182 P000 30 ASP CB QAD -1.000000 58.0360 0
|
| 192 |
+
183 P000 30 ASP C C 0.000000 22.0110 0
|
| 193 |
+
184 P000 30 ASP O O 0.000000 25.9990 0
|
| 194 |
+
185 P000 31 VAL N NH1 0.000000 24.0070 0
|
| 195 |
+
186 P000 31 VAL H H 0.000000 25.0080 0
|
| 196 |
+
187 P000 31 VAL CA C1E 0.000000 23.0190 0
|
| 197 |
+
188 P000 31 VAL CB A2V 0.000000 43.0890 0
|
| 198 |
+
189 P000 31 VAL C C 0.000000 22.0110 0
|
| 199 |
+
190 P000 31 VAL O O 0.000000 25.9990 0
|
| 200 |
+
191 P000 32 ALA N NH1 0.000000 24.0070 0
|
| 201 |
+
192 P000 32 ALA H H 0.000000 25.0080 0
|
| 202 |
+
193 P000 32 ALA CA C1E 0.000000 23.0190 0
|
| 203 |
+
194 P000 32 ALA CB C3E 0.000000 25.0350 0
|
| 204 |
+
195 P000 32 ALA C C 0.000000 22.0110 0
|
| 205 |
+
196 P000 32 ALA O O 0.000000 25.9990 0
|
| 206 |
+
197 P000 33 VAL N NH1 0.000000 24.0070 0
|
| 207 |
+
198 P000 33 VAL H H 0.000000 25.0080 0
|
| 208 |
+
199 P000 33 VAL CA C1E 0.000000 23.0190 0
|
| 209 |
+
200 P000 33 VAL CB A2V 0.000000 43.0890 0
|
| 210 |
+
201 P000 33 VAL C C 0.000000 22.0110 0
|
| 211 |
+
202 P000 33 VAL O O 0.000000 25.9990 0
|
| 212 |
+
203 P000 34 PRO N N 0.000000 24.0070 0
|
| 213 |
+
204 P000 34 PRO CA C1E 0.000000 23.0190 0
|
| 214 |
+
205 P000 34 PRO CB A2P 0.000000 42.0810 0
|
| 215 |
+
206 P000 34 PRO C C 0.000000 22.0110 0
|
| 216 |
+
207 P000 34 PRO O O 0.000000 25.9990 0
|
| 217 |
+
208 P000 35 GLY N NH1 0.000000 24.0070 0
|
| 218 |
+
209 P000 35 GLY H H 0.000000 25.0080 0
|
| 219 |
+
210 P000 35 GLY CA C2E 0.000000 24.0270 0
|
| 220 |
+
211 P000 35 GLY C C 0.000000 22.0110 0
|
| 221 |
+
212 P000 35 GLY O O 0.000000 25.9990 0
|
| 222 |
+
213 P000 36 GLY N NH1 0.000000 24.0070 0
|
| 223 |
+
214 P000 36 GLY H H 0.000000 25.0080 0
|
| 224 |
+
215 P000 36 GLY CA C2E 0.000000 24.0270 0
|
| 225 |
+
216 P000 36 GLY C C 0.000000 22.0110 0
|
| 226 |
+
217 P000 36 GLY O O 0.000000 25.9990 0
|
| 227 |
+
218 P000 37 VAL N NH1 0.000000 24.0070 0
|
| 228 |
+
219 P000 37 VAL H H 0.000000 25.0080 0
|
| 229 |
+
220 P000 37 VAL CA C1E 0.000000 23.0190 0
|
| 230 |
+
221 P000 37 VAL CB A2V 0.000000 43.0890 0
|
| 231 |
+
222 P000 37 VAL C C 0.000000 22.0110 0
|
| 232 |
+
223 P000 37 VAL O O 0.000000 25.9990 0
|
| 233 |
+
224 P000 38 ASP N NH1 0.000000 24.0070 0
|
| 234 |
+
225 P000 38 ASP H H 0.000000 25.0080 0
|
| 235 |
+
226 P000 38 ASP CA C1E 0.000000 23.0190 0
|
| 236 |
+
227 P000 38 ASP CB QAD -1.000000 58.0360 0
|
| 237 |
+
228 P000 38 ASP C C 0.000000 22.0110 0
|
| 238 |
+
229 P000 38 ASP O O 0.000000 25.9990 0
|
| 239 |
+
230 P000 39 LEU N NH1 0.000000 24.0070 0
|
| 240 |
+
231 P000 39 LEU H H 0.000000 25.0080 0
|
| 241 |
+
232 P000 39 LEU CA C1E 0.000000 23.0190 0
|
| 242 |
+
233 P000 39 LEU CB A1L 0.000000 57.1160 0
|
| 243 |
+
234 P000 39 LEU C C 0.000000 22.0110 0
|
| 244 |
+
235 P000 39 LEU O O 0.000000 25.9990 0
|
| 245 |
+
236 P000 40 LEU N NH1 0.000000 24.0070 0
|
| 246 |
+
237 P000 40 LEU H H 0.000000 25.0080 0
|
| 247 |
+
238 P000 40 LEU CA C1E 0.000000 23.0190 0
|
| 248 |
+
239 P000 40 LEU CB A1L 0.000000 57.1160 0
|
| 249 |
+
240 P000 40 LEU C C 0.000000 22.0110 0
|
| 250 |
+
241 P000 40 LEU O O 0.000000 25.9990 0
|
| 251 |
+
242 P000 41 THR N NH1 0.000000 24.0070 0
|
| 252 |
+
243 P000 41 THR H H 0.000000 25.0080 0
|
| 253 |
+
244 P000 41 THR CA C1E 0.000000 23.0190 0
|
| 254 |
+
245 P000 41 THR CB P1T 0.000000 45.0610 0
|
| 255 |
+
246 P000 41 THR C C 0.000000 22.0110 0
|
| 256 |
+
247 P000 41 THR O O 0.000000 25.9990 0
|
| 257 |
+
248 P000 42 LEU N NH1 0.000000 24.0070 0
|
| 258 |
+
249 P000 42 LEU H H 0.000000 25.0080 0
|
| 259 |
+
250 P000 42 LEU CA C1E 0.000000 23.0190 0
|
| 260 |
+
251 P000 42 LEU CB A1L 0.000000 57.1160 0
|
| 261 |
+
252 P000 42 LEU C C 0.000000 22.0110 0
|
| 262 |
+
253 P000 42 LEU O O 0.000000 25.9990 0
|
| 263 |
+
254 P000 43 PRO N N 0.000000 24.0070 0
|
| 264 |
+
255 P000 43 PRO CA C1E 0.000000 23.0190 0
|
| 265 |
+
256 P000 43 PRO CB A2P 0.000000 42.0810 0
|
| 266 |
+
257 P000 43 PRO C C 0.000000 22.0110 0
|
| 267 |
+
258 P000 43 PRO O O -1.000000 25.9990 0
|
| 268 |
+
|
| 269 |
+
268 !NBOND: bonds
|
| 270 |
+
1 3 1 2 3 5 3 4
|
| 271 |
+
5 7 5 6 7 9 7 8
|
| 272 |
+
9 12 9 10 10 11 12 14
|
| 273 |
+
12 13 14 16 14 15 16 18
|
| 274 |
+
16 17 18 20 18 19 20 22
|
| 275 |
+
20 21 22 24 22 23 24 26
|
| 276 |
+
24 25 26 28 26 27 28 31
|
| 277 |
+
28 29 29 30 31 33 31 32
|
| 278 |
+
33 35 33 34 35 38 35 36
|
| 279 |
+
36 37 38 40 38 39 40 42
|
| 280 |
+
40 41 42 45 42 43 43 44
|
| 281 |
+
45 47 45 46 47 49 47 48
|
| 282 |
+
49 52 49 50 50 51 52 54
|
| 283 |
+
52 53 54 56 54 55 56 58
|
| 284 |
+
56 57 58 60 58 59 60 62
|
| 285 |
+
60 61 62 65 62 63 63 64
|
| 286 |
+
65 67 65 66 67 68 67 69
|
| 287 |
+
68 70 68 69 70 72 70 71
|
| 288 |
+
72 74 72 73 74 77 74 75
|
| 289 |
+
75 76 77 79 77 78 79 80
|
| 290 |
+
79 81 80 82 80 81 82 84
|
| 291 |
+
82 83 84 86 84 85 86 88
|
| 292 |
+
86 87 88 90 88 89 90 92
|
| 293 |
+
90 91 92 94 92 93 94 96
|
| 294 |
+
94 95 96 98 96 97 98 104
|
| 295 |
+
98 99 99 100 99 101 100 101
|
| 296 |
+
101 102 101 103 102 103 104 106
|
| 297 |
+
104 105 106 108 106 107 108 111
|
| 298 |
+
108 109 109 110 111 113 111 112
|
| 299 |
+
113 115 113 114 115 116 116 118
|
| 300 |
+
116 117 118 120 118 119 120 122
|
| 301 |
+
120 121 122 124 122 123 124 125
|
| 302 |
+
124 126 125 127 125 126 127 129
|
| 303 |
+
127 128 129 131 129 130 131 132
|
| 304 |
+
132 134 132 133 134 135 134 136
|
| 305 |
+
135 137 135 136 137 139 137 138
|
| 306 |
+
139 140 139 141 140 142 140 141
|
| 307 |
+
142 144 142 143 144 146 144 145
|
| 308 |
+
146 149 146 147 147 148 149 151
|
| 309 |
+
149 150 151 153 151 152 153 155
|
| 310 |
+
153 154 155 157 155 156 157 158
|
| 311 |
+
157 159 158 160 158 159 160 162
|
| 312 |
+
160 161 162 164 162 163 164 166
|
| 313 |
+
164 165 166 168 166 167 168 169
|
| 314 |
+
168 170 169 171 169 170 171 173
|
| 315 |
+
171 172 173 175 173 174 175 177
|
| 316 |
+
175 176 177 179 177 178 179 181
|
| 317 |
+
179 180 181 183 181 182 183 185
|
| 318 |
+
183 184 185 187 185 186 187 189
|
| 319 |
+
187 188 189 191 189 190 191 193
|
| 320 |
+
191 192 193 195 193 194 195 197
|
| 321 |
+
195 196 197 199 197 198 199 201
|
| 322 |
+
199 200 201 203 201 202 203 204
|
| 323 |
+
203 205 204 206 204 205 206 208
|
| 324 |
+
206 207 208 210 208 209 210 211
|
| 325 |
+
211 213 211 212 213 215 213 214
|
| 326 |
+
215 216 216 218 216 217 218 220
|
| 327 |
+
218 219 220 222 220 221 222 224
|
| 328 |
+
222 223 224 226 224 225 226 228
|
| 329 |
+
226 227 228 230 228 229 230 232
|
| 330 |
+
230 231 232 234 232 233 234 236
|
| 331 |
+
234 235 236 238 236 237 238 240
|
| 332 |
+
238 239 240 242 240 241 242 244
|
| 333 |
+
242 243 244 246 244 245 246 248
|
| 334 |
+
246 247 248 250 248 249 250 252
|
| 335 |
+
250 251 252 254 252 253 254 255
|
| 336 |
+
254 256 255 257 255 256 257 258
|
| 337 |
+
|
| 338 |
+
322 !NTHETA: angles
|
| 339 |
+
1 3 5 2 1 3 3 5 6
|
| 340 |
+
3 5 7 5 7 8 5 7 9
|
| 341 |
+
5 3 4 6 5 7 7 9 12
|
| 342 |
+
8 7 9 9 12 13 9 12 14
|
| 343 |
+
9 10 11 12 14 15 12 14 16
|
| 344 |
+
12 9 10 13 12 14 14 16 18
|
| 345 |
+
15 14 16 16 18 19 16 18 20
|
| 346 |
+
18 20 21 18 20 22 18 16 17
|
| 347 |
+
19 18 20 20 22 24 21 20 22
|
| 348 |
+
22 24 25 22 24 26 24 26 27
|
| 349 |
+
24 26 28 24 22 23 25 24 26
|
| 350 |
+
26 28 31 27 26 28 28 31 32
|
| 351 |
+
28 31 33 28 29 30 31 33 34
|
| 352 |
+
31 33 35 31 28 29 32 31 33
|
| 353 |
+
33 35 38 34 33 35 35 38 39
|
| 354 |
+
35 38 40 35 36 37 38 40 41
|
| 355 |
+
38 40 42 38 35 36 39 38 40
|
| 356 |
+
40 42 45 41 40 42 42 45 46
|
| 357 |
+
42 45 47 42 43 44 45 47 48
|
| 358 |
+
45 47 49 45 42 43 46 45 47
|
| 359 |
+
47 49 52 48 47 49 49 52 53
|
| 360 |
+
49 52 54 49 50 51 52 54 55
|
| 361 |
+
52 54 56 52 49 50 53 52 54
|
| 362 |
+
54 56 58 55 54 56 56 58 59
|
| 363 |
+
56 58 60 58 60 61 58 60 62
|
| 364 |
+
58 56 57 59 58 60 60 62 65
|
| 365 |
+
61 60 62 62 65 66 62 65 67
|
| 366 |
+
62 63 64 65 67 68 65 62 63
|
| 367 |
+
66 65 67 67 68 70 68 70 71
|
| 368 |
+
68 70 72 70 72 73 70 72 74
|
| 369 |
+
71 70 72 72 74 77 73 72 74
|
| 370 |
+
74 77 78 74 77 79 74 75 76
|
| 371 |
+
77 79 80 77 74 75 78 77 79
|
| 372 |
+
79 80 82 80 82 83 80 82 84
|
| 373 |
+
82 84 85 82 84 86 83 82 84
|
| 374 |
+
84 86 88 85 84 86 86 88 89
|
| 375 |
+
86 88 90 88 90 91 88 90 92
|
| 376 |
+
88 86 87 89 88 90 90 92 94
|
| 377 |
+
91 90 92 92 94 95 92 94 96
|
| 378 |
+
94 96 97 94 96 98 94 92 93
|
| 379 |
+
95 94 96 96 98 104 97 96 98
|
| 380 |
+
98 104 105 98 104 106 98 99 100
|
| 381 |
+
98 99 101 99 101 103 100 101 102
|
| 382 |
+
104 106 107 104 106 108 104 98 99
|
| 383 |
+
105 104 106 106 108 111 107 106 108
|
| 384 |
+
108 111 112 108 111 113 108 109 110
|
| 385 |
+
111 113 114 111 113 115 111 108 109
|
| 386 |
+
112 111 113 113 115 116 114 113 115
|
| 387 |
+
115 116 117 115 116 118 116 118 119
|
| 388 |
+
116 118 120 117 116 118 118 120 122
|
| 389 |
+
119 118 120 120 122 123 120 122 124
|
| 390 |
+
122 124 125 122 120 121 123 122 124
|
| 391 |
+
124 125 127 125 127 128 125 127 129
|
| 392 |
+
127 129 130 127 129 131 128 127 129
|
| 393 |
+
129 131 132 130 129 131 131 132 133
|
| 394 |
+
131 132 134 132 134 135 133 132 134
|
| 395 |
+
134 135 137 135 137 138 135 137 139
|
| 396 |
+
137 139 140 138 137 139 139 140 142
|
| 397 |
+
140 142 143 140 142 144 142 144 145
|
| 398 |
+
142 144 146 143 142 144 144 146 149
|
| 399 |
+
145 144 146 146 149 150 146 149 151
|
| 400 |
+
146 147 148 149 151 152 149 151 153
|
| 401 |
+
149 146 147 150 149 151 151 153 155
|
| 402 |
+
152 151 153 153 155 156 153 155 157
|
| 403 |
+
155 157 158 155 153 154 156 155 157
|
| 404 |
+
157 158 160 158 160 161 158 160 162
|
| 405 |
+
160 162 163 160 162 164 161 160 162
|
| 406 |
+
162 164 166 163 162 164 164 166 167
|
| 407 |
+
164 166 168 166 168 169 166 164 165
|
| 408 |
+
167 166 168 168 169 171 169 171 172
|
| 409 |
+
169 171 173 171 173 174 171 173 175
|
| 410 |
+
172 171 173 173 175 177 174 173 175
|
| 411 |
+
175 177 178 175 177 179 177 179 180
|
| 412 |
+
177 179 181 177 175 176 178 177 179
|
| 413 |
+
179 181 183 180 179 181 181 183 184
|
| 414 |
+
181 183 185 183 185 186 183 185 187
|
| 415 |
+
183 181 182 184 183 185 185 187 189
|
| 416 |
+
186 185 187 187 189 190 187 189 191
|
| 417 |
+
189 191 192 189 191 193 189 187 188
|
| 418 |
+
190 189 191 191 193 195 192 191 193
|
| 419 |
+
193 195 196 193 195 197 195 197 198
|
| 420 |
+
195 197 199 195 193 194 196 195 197
|
| 421 |
+
197 199 201 198 197 199 199 201 202
|
| 422 |
+
199 201 203 201 203 204 201 199 200
|
| 423 |
+
202 201 203 203 204 206 204 206 207
|
| 424 |
+
204 206 208 206 208 209 206 208 210
|
| 425 |
+
207 206 208 208 210 211 209 208 210
|
| 426 |
+
210 211 212 210 211 213 211 213 214
|
| 427 |
+
211 213 215 212 211 213 213 215 216
|
| 428 |
+
214 213 215 215 216 217 215 216 218
|
| 429 |
+
216 218 219 216 218 220 217 216 218
|
| 430 |
+
218 220 222 219 218 220 220 222 223
|
| 431 |
+
220 222 224 222 224 225 222 224 226
|
| 432 |
+
222 220 221 223 222 224 224 226 228
|
| 433 |
+
225 224 226 226 228 229 226 228 230
|
| 434 |
+
228 230 231 228 230 232 228 226 227
|
| 435 |
+
229 228 230 230 232 234 231 230 232
|
| 436 |
+
232 234 235 232 234 236 234 236 237
|
| 437 |
+
234 236 238 234 232 233 235 234 236
|
| 438 |
+
236 238 240 237 236 238 238 240 241
|
| 439 |
+
238 240 242 240 242 243 240 242 244
|
| 440 |
+
240 238 239 241 240 242 242 244 246
|
| 441 |
+
243 242 244 244 246 247 244 246 248
|
| 442 |
+
246 248 249 246 248 250 246 244 245
|
| 443 |
+
247 246 248 248 250 252 249 248 250
|
| 444 |
+
250 252 253 250 252 254 252 254 255
|
| 445 |
+
252 250 251 253 252 254 254 255 257
|
| 446 |
+
255 257 258
|
| 447 |
+
|
| 448 |
+
383 !NPHI: dihedrals
|
| 449 |
+
1 3 5 7 1 3 5 6
|
| 450 |
+
2 1 3 5 3 5 7 9
|
| 451 |
+
3 5 7 8 4 3 5 7
|
| 452 |
+
4 3 5 6 5 7 9 12
|
| 453 |
+
6 5 7 9 6 5 7 8
|
| 454 |
+
7 9 12 14 7 9 12 13
|
| 455 |
+
8 7 9 12 9 12 14 16
|
| 456 |
+
9 12 14 15 10 9 12 14
|
| 457 |
+
10 9 12 13 11 10 9 12
|
| 458 |
+
12 14 16 18 13 12 14 16
|
| 459 |
+
13 12 14 15 14 16 18 20
|
| 460 |
+
14 16 18 19 15 14 16 18
|
| 461 |
+
16 18 20 22 16 18 20 21
|
| 462 |
+
17 16 18 20 17 16 18 19
|
| 463 |
+
18 20 22 24 19 18 20 22
|
| 464 |
+
19 18 20 21 20 22 24 26
|
| 465 |
+
20 22 24 25 21 20 22 24
|
| 466 |
+
22 24 26 28 22 24 26 27
|
| 467 |
+
23 22 24 26 23 22 24 25
|
| 468 |
+
24 26 28 31 25 24 26 28
|
| 469 |
+
25 24 26 27 26 28 31 33
|
| 470 |
+
26 28 31 32 27 26 28 31
|
| 471 |
+
28 31 33 35 28 31 33 34
|
| 472 |
+
29 28 31 33 29 28 31 32
|
| 473 |
+
30 29 28 31 31 33 35 38
|
| 474 |
+
32 31 33 35 32 31 33 34
|
| 475 |
+
33 35 38 40 33 35 38 39
|
| 476 |
+
34 33 35 38 35 38 40 42
|
| 477 |
+
35 38 40 41 36 35 38 40
|
| 478 |
+
36 35 38 39 37 36 35 38
|
| 479 |
+
38 40 42 45 39 38 40 42
|
| 480 |
+
39 38 40 41 40 42 45 47
|
| 481 |
+
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ADDED
|
@@ -0,0 +1,3 @@
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| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:c7f9928c07ccb5e24e084450ebe7c142275b59ca596a37beb7352a418f509da4
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| 3 |
+
size 8128
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Data/A8MPY1_1_64/A8MPY1_1_64.psf
ADDED
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@@ -0,0 +1,1250 @@
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
407 !NATOM
|
| 10 |
+
1 P000 1 MET N NH1 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 MET H H 0.000000 25.0080 0
|
| 12 |
+
3 P000 1 MET CA C1E 0.000000 23.0190 0
|
| 13 |
+
4 P000 1 MET CB A5M 0.000000 75.1490 0
|
| 14 |
+
5 P000 1 MET C C 0.000000 22.0110 0
|
| 15 |
+
6 P000 1 MET O O 0.000000 25.9990 0
|
| 16 |
+
7 P000 2 VAL N NH1 0.000000 24.0070 0
|
| 17 |
+
8 P000 2 VAL H H 0.000000 25.0080 0
|
| 18 |
+
9 P000 2 VAL CA C1E 0.000000 23.0190 0
|
| 19 |
+
10 P000 2 VAL CB A2V 0.000000 43.0890 0
|
| 20 |
+
11 P000 2 VAL C C 0.000000 22.0110 0
|
| 21 |
+
12 P000 2 VAL O O 0.000000 25.9990 0
|
| 22 |
+
13 P000 3 LEU N NH1 0.000000 24.0070 0
|
| 23 |
+
14 P000 3 LEU H H 0.000000 25.0080 0
|
| 24 |
+
15 P000 3 LEU CA C1E 0.000000 23.0190 0
|
| 25 |
+
16 P000 3 LEU CB A1L 0.000000 57.1160 0
|
| 26 |
+
17 P000 3 LEU C C 0.000000 22.0110 0
|
| 27 |
+
18 P000 3 LEU O O 0.000000 25.9990 0
|
| 28 |
+
19 P000 4 ALA N NH1 0.000000 24.0070 0
|
| 29 |
+
20 P000 4 ALA H H 0.000000 25.0080 0
|
| 30 |
+
21 P000 4 ALA CA C1E 0.000000 23.0190 0
|
| 31 |
+
22 P000 4 ALA CB C3E 0.000000 25.0350 0
|
| 32 |
+
23 P000 4 ALA C C 0.000000 22.0110 0
|
| 33 |
+
24 P000 4 ALA O O 0.000000 25.9990 0
|
| 34 |
+
25 P000 5 PHE N NH1 0.000000 24.0070 0
|
| 35 |
+
26 P000 5 PHE H H 0.000000 25.0080 0
|
| 36 |
+
27 P000 5 PHE CA C1E 0.000000 23.0190 0
|
| 37 |
+
28 P000 5 PHE CB A1F 0.000000 39.0570 0
|
| 38 |
+
29 P000 5 PHE CC A2F 0.000000 26.0380 0
|
| 39 |
+
30 P000 5 PHE CD A3F 0.000000 26.0380 0
|
| 40 |
+
31 P000 5 PHE C C 0.000000 22.0110 0
|
| 41 |
+
32 P000 5 PHE O O 0.000000 25.9990 0
|
| 42 |
+
33 P000 6 GLN N NH1 0.000000 24.0070 0
|
| 43 |
+
34 P000 6 GLN H H 0.000000 25.0080 0
|
| 44 |
+
35 P000 6 GLN CA C1E 0.000000 23.0190 0
|
| 45 |
+
36 P000 6 GLN CB P4Q 0.000000 72.0870 0
|
| 46 |
+
37 P000 6 GLN C C 0.000000 22.0110 0
|
| 47 |
+
38 P000 6 GLN O O 0.000000 25.9990 0
|
| 48 |
+
39 P000 7 LEU N NH1 0.000000 24.0070 0
|
| 49 |
+
40 P000 7 LEU H H 0.000000 25.0080 0
|
| 50 |
+
41 P000 7 LEU CA C1E 0.000000 23.0190 0
|
| 51 |
+
42 P000 7 LEU CB A1L 0.000000 57.1160 0
|
| 52 |
+
43 P000 7 LEU C C 0.000000 22.0110 0
|
| 53 |
+
44 P000 7 LEU O O 0.000000 25.9990 0
|
| 54 |
+
45 P000 8 VAL N NH1 0.000000 24.0070 0
|
| 55 |
+
46 P000 8 VAL H H 0.000000 25.0080 0
|
| 56 |
+
47 P000 8 VAL CA C1E 0.000000 23.0190 0
|
| 57 |
+
48 P000 8 VAL CB A2V 0.000000 43.0890 0
|
| 58 |
+
49 P000 8 VAL C C 0.000000 22.0110 0
|
| 59 |
+
50 P000 8 VAL O O 0.000000 25.9990 0
|
| 60 |
+
51 P000 9 SER N NH1 0.000000 24.0070 0
|
| 61 |
+
52 P000 9 SER H H 0.000000 25.0080 0
|
| 62 |
+
53 P000 9 SER CA C1E 0.000000 23.0190 0
|
| 63 |
+
54 P000 9 SER CB P1S 0.000000 31.0340 0
|
| 64 |
+
55 P000 9 SER C C 0.000000 22.0110 0
|
| 65 |
+
56 P000 9 SER O O 0.000000 25.9990 0
|
| 66 |
+
57 P000 10 PHE N NH1 0.000000 24.0070 0
|
| 67 |
+
58 P000 10 PHE H H 0.000000 25.0080 0
|
| 68 |
+
59 P000 10 PHE CA C1E 0.000000 23.0190 0
|
| 69 |
+
60 P000 10 PHE CB A1F 0.000000 39.0570 0
|
| 70 |
+
61 P000 10 PHE CC A2F 0.000000 26.0380 0
|
| 71 |
+
62 P000 10 PHE CD A3F 0.000000 26.0380 0
|
| 72 |
+
63 P000 10 PHE C C 0.000000 22.0110 0
|
| 73 |
+
64 P000 10 PHE O O 0.000000 25.9990 0
|
| 74 |
+
65 P000 11 THR N NH1 0.000000 24.0070 0
|
| 75 |
+
66 P000 11 THR H H 0.000000 25.0080 0
|
| 76 |
+
67 P000 11 THR CA C1E 0.000000 23.0190 0
|
| 77 |
+
68 P000 11 THR CB P1T 0.000000 45.0610 0
|
| 78 |
+
69 P000 11 THR C C 0.000000 22.0110 0
|
| 79 |
+
70 P000 11 THR O O 0.000000 25.9990 0
|
| 80 |
+
71 P000 12 TYR N NH1 0.000000 24.0070 0
|
| 81 |
+
72 P000 12 TYR H H 0.000000 25.0080 0
|
| 82 |
+
73 P000 12 TYR CA C1E 0.000000 23.0190 0
|
| 83 |
+
74 P000 12 TYR CB A1Y 0.000000 39.0570 0
|
| 84 |
+
75 P000 12 TYR CC A2Y 0.000000 26.0380 0
|
| 85 |
+
76 P000 12 TYR CD P1Y 0.000000 42.0370 0
|
| 86 |
+
77 P000 12 TYR C C 0.000000 22.0110 0
|
| 87 |
+
78 P000 12 TYR O O 0.000000 25.9990 0
|
| 88 |
+
79 P000 13 ILE N NH1 0.000000 24.0070 0
|
| 89 |
+
80 P000 13 ILE H H 0.000000 25.0080 0
|
| 90 |
+
81 P000 13 ILE CA C1E 0.000000 23.0190 0
|
| 91 |
+
82 P000 13 ILE CB A1I 0.000000 57.1160 0
|
| 92 |
+
83 P000 13 ILE C C 0.000000 22.0110 0
|
| 93 |
+
84 P000 13 ILE O O 0.000000 25.9990 0
|
| 94 |
+
85 P000 14 TRP N NH1 0.000000 24.0070 0
|
| 95 |
+
86 P000 14 TRP H H 0.000000 25.0080 0
|
| 96 |
+
87 P000 14 TRP CA C1E 0.000000 23.0190 0
|
| 97 |
+
88 P000 14 TRP CB A1W 0.000000 26.0380 0
|
| 98 |
+
89 P000 14 TRP CC P1W 0.000000 28.0340 0
|
| 99 |
+
90 P000 14 TRP CD A2W 0.000000 24.0220 0
|
| 100 |
+
91 P000 14 TRP CE A3W 0.000000 26.0380 0
|
| 101 |
+
92 P000 14 TRP CF A4W 0.000000 26.0380 0
|
| 102 |
+
93 P000 14 TRP C C 0.000000 22.0110 0
|
| 103 |
+
94 P000 14 TRP O O 0.000000 25.9990 0
|
| 104 |
+
95 P000 15 ILE N NH1 0.000000 24.0070 0
|
| 105 |
+
96 P000 15 ILE H H 0.000000 25.0080 0
|
| 106 |
+
97 P000 15 ILE CA C1E 0.000000 23.0190 0
|
| 107 |
+
98 P000 15 ILE CB A1I 0.000000 57.1160 0
|
| 108 |
+
99 P000 15 ILE C C 0.000000 22.0110 0
|
| 109 |
+
100 P000 15 ILE O O 0.000000 25.9990 0
|
| 110 |
+
101 P000 16 ILE N NH1 0.000000 24.0070 0
|
| 111 |
+
102 P000 16 ILE H H 0.000000 25.0080 0
|
| 112 |
+
103 P000 16 ILE CA C1E 0.000000 23.0190 0
|
| 113 |
+
104 P000 16 ILE CB A1I 0.000000 57.1160 0
|
| 114 |
+
105 P000 16 ILE C C 0.000000 22.0110 0
|
| 115 |
+
106 P000 16 ILE O O 0.000000 25.9990 0
|
| 116 |
+
107 P000 17 LEU N NH1 0.000000 24.0070 0
|
| 117 |
+
108 P000 17 LEU H H 0.000000 25.0080 0
|
| 118 |
+
109 P000 17 LEU CA C1E 0.000000 23.0190 0
|
| 119 |
+
110 P000 17 LEU CB A1L 0.000000 57.1160 0
|
| 120 |
+
111 P000 17 LEU C C 0.000000 22.0110 0
|
| 121 |
+
112 P000 17 LEU O O 0.000000 25.9990 0
|
| 122 |
+
113 P000 18 LYS N NH1 0.000000 24.0070 0
|
| 123 |
+
114 P000 18 LYS H H 0.000000 25.0080 0
|
| 124 |
+
115 P000 18 LYS CA C1E 0.000000 23.0190 0
|
| 125 |
+
116 P000 18 LYS CB A3K 0.000000 42.0810 0
|
| 126 |
+
117 P000 18 LYS CC QDK 1.000000 31.0580 0
|
| 127 |
+
118 P000 18 LYS C C 0.000000 22.0110 0
|
| 128 |
+
119 P000 18 LYS O O 0.000000 25.9990 0
|
| 129 |
+
120 P000 19 PRO N N 0.000000 24.0070 0
|
| 130 |
+
121 P000 19 PRO CA C1E 0.000000 23.0190 0
|
| 131 |
+
122 P000 19 PRO CB A2P 0.000000 42.0810 0
|
| 132 |
+
123 P000 19 PRO C C 0.000000 22.0110 0
|
| 133 |
+
124 P000 19 PRO O O 0.000000 25.9990 0
|
| 134 |
+
125 P000 20 ASN N NH1 0.000000 24.0070 0
|
| 135 |
+
126 P000 20 ASN H H 0.000000 25.0080 0
|
| 136 |
+
127 P000 20 ASN CA C1E 0.000000 23.0190 0
|
| 137 |
+
128 P000 20 ASN CB P5N 0.000000 58.0600 0
|
| 138 |
+
129 P000 20 ASN C C 0.000000 22.0110 0
|
| 139 |
+
130 P000 20 ASN O O 0.000000 25.9990 0
|
| 140 |
+
131 P000 21 VAL N NH1 0.000000 24.0070 0
|
| 141 |
+
132 P000 21 VAL H H 0.000000 25.0080 0
|
| 142 |
+
133 P000 21 VAL CA C1E 0.000000 23.0190 0
|
| 143 |
+
134 P000 21 VAL CB A2V 0.000000 43.0890 0
|
| 144 |
+
135 P000 21 VAL C C 0.000000 22.0110 0
|
| 145 |
+
136 P000 21 VAL O O 0.000000 25.9990 0
|
| 146 |
+
137 P000 22 CYS N NH1 0.000000 24.0070 0
|
| 147 |
+
138 P000 22 CYS H H 0.000000 25.0080 0
|
| 148 |
+
139 P000 22 CYS CA C1E 0.000000 23.0190 0
|
| 149 |
+
140 P000 22 CYS CB P1C 0.000000 47.0950 0
|
| 150 |
+
141 P000 22 CYS C C 0.000000 22.0110 0
|
| 151 |
+
142 P000 22 CYS O O 0.000000 25.9990 0
|
| 152 |
+
143 P000 23 ALA N NH1 0.000000 24.0070 0
|
| 153 |
+
144 P000 23 ALA H H 0.000000 25.0080 0
|
| 154 |
+
145 P000 23 ALA CA C1E 0.000000 23.0190 0
|
| 155 |
+
146 P000 23 ALA CB C3E 0.000000 25.0350 0
|
| 156 |
+
147 P000 23 ALA C C 0.000000 22.0110 0
|
| 157 |
+
148 P000 23 ALA O O 0.000000 25.9990 0
|
| 158 |
+
149 P000 24 ALA N NH1 0.000000 24.0070 0
|
| 159 |
+
150 P000 24 ALA H H 0.000000 25.0080 0
|
| 160 |
+
151 P000 24 ALA CA C1E 0.000000 23.0190 0
|
| 161 |
+
152 P000 24 ALA CB C3E 0.000000 25.0350 0
|
| 162 |
+
153 P000 24 ALA C C 0.000000 22.0110 0
|
| 163 |
+
154 P000 24 ALA O O 0.000000 25.9990 0
|
| 164 |
+
155 P000 25 SER N NH1 0.000000 24.0070 0
|
| 165 |
+
156 P000 25 SER H H 0.000000 25.0080 0
|
| 166 |
+
157 P000 25 SER CA C1E 0.000000 23.0190 0
|
| 167 |
+
158 P000 25 SER CB P1S 0.000000 31.0340 0
|
| 168 |
+
159 P000 25 SER C C 0.000000 22.0110 0
|
| 169 |
+
160 P000 25 SER O O 0.000000 25.9990 0
|
| 170 |
+
161 P000 26 ASN N NH1 0.000000 24.0070 0
|
| 171 |
+
162 P000 26 ASN H H 0.000000 25.0080 0
|
| 172 |
+
163 P000 26 ASN CA C1E 0.000000 23.0190 0
|
| 173 |
+
164 P000 26 ASN CB P5N 0.000000 58.0600 0
|
| 174 |
+
165 P000 26 ASN C C 0.000000 22.0110 0
|
| 175 |
+
166 P000 26 ASN O O 0.000000 25.9990 0
|
| 176 |
+
167 P000 27 ILE N NH1 0.000000 24.0070 0
|
| 177 |
+
168 P000 27 ILE H H 0.000000 25.0080 0
|
| 178 |
+
169 P000 27 ILE CA C1E 0.000000 23.0190 0
|
| 179 |
+
170 P000 27 ILE CB A1I 0.000000 57.1160 0
|
| 180 |
+
171 P000 27 ILE C C 0.000000 22.0110 0
|
| 181 |
+
172 P000 27 ILE O O 0.000000 25.9990 0
|
| 182 |
+
173 P000 28 LYS N NH1 0.000000 24.0070 0
|
| 183 |
+
174 P000 28 LYS H H 0.000000 25.0080 0
|
| 184 |
+
175 P000 28 LYS CA C1E 0.000000 23.0190 0
|
| 185 |
+
176 P000 28 LYS CB A3K 0.000000 42.0810 0
|
| 186 |
+
177 P000 28 LYS CC QDK 1.000000 31.0580 0
|
| 187 |
+
178 P000 28 LYS C C 0.000000 22.0110 0
|
| 188 |
+
179 P000 28 LYS O O 0.000000 25.9990 0
|
| 189 |
+
180 P000 29 MET N NH1 0.000000 24.0070 0
|
| 190 |
+
181 P000 29 MET H H 0.000000 25.0080 0
|
| 191 |
+
182 P000 29 MET CA C1E 0.000000 23.0190 0
|
| 192 |
+
183 P000 29 MET CB A5M 0.000000 75.1490 0
|
| 193 |
+
184 P000 29 MET C C 0.000000 22.0110 0
|
| 194 |
+
185 P000 29 MET O O 0.000000 25.9990 0
|
| 195 |
+
186 P000 30 THR N NH1 0.000000 24.0070 0
|
| 196 |
+
187 P000 30 THR H H 0.000000 25.0080 0
|
| 197 |
+
188 P000 30 THR CA C1E 0.000000 23.0190 0
|
| 198 |
+
189 P000 30 THR CB P1T 0.000000 45.0610 0
|
| 199 |
+
190 P000 30 THR C C 0.000000 22.0110 0
|
| 200 |
+
191 P000 30 THR O O 0.000000 25.9990 0
|
| 201 |
+
192 P000 31 HIS N NH1 0.000000 24.0070 0
|
| 202 |
+
193 P000 31 HIS H H 0.000000 25.0080 0
|
| 203 |
+
194 P000 31 HIS CA C1E 0.000000 23.0190 0
|
| 204 |
+
195 P000 31 HIS CB A4H 0.000000 26.0380 0
|
| 205 |
+
196 P000 31 HIS CC P1H 0.000000 27.0260 0
|
| 206 |
+
197 P000 31 HIS CD P2H 0.000000 28.0340 0
|
| 207 |
+
198 P000 31 HIS C C 0.000000 22.0110 0
|
| 208 |
+
199 P000 31 HIS O O 0.000000 25.9990 0
|
| 209 |
+
200 P000 32 GLN N NH1 0.000000 24.0070 0
|
| 210 |
+
201 P000 32 GLN H H 0.000000 25.0080 0
|
| 211 |
+
202 P000 32 GLN CA C1E 0.000000 23.0190 0
|
| 212 |
+
203 P000 32 GLN CB P4Q 0.000000 72.0870 0
|
| 213 |
+
204 P000 32 GLN C C 0.000000 22.0110 0
|
| 214 |
+
205 P000 32 GLN O O 0.000000 25.9990 0
|
| 215 |
+
206 P000 33 ARG N NH1 0.000000 24.0070 0
|
| 216 |
+
207 P000 33 ARG H H 0.000000 25.0080 0
|
| 217 |
+
208 P000 33 ARG CA C1E 0.000000 23.0190 0
|
| 218 |
+
209 P000 33 ARG CB A3R 0.000000 42.0810 0
|
| 219 |
+
210 P000 33 ARG CC QDR 1.000000 59.0720 0
|
| 220 |
+
211 P000 33 ARG C C 0.000000 22.0110 0
|
| 221 |
+
212 P000 33 ARG O O 0.000000 25.9990 0
|
| 222 |
+
213 P000 34 CYS N NH1 0.000000 24.0070 0
|
| 223 |
+
214 P000 34 CYS H H 0.000000 25.0080 0
|
| 224 |
+
215 P000 34 CYS CA C1E 0.000000 23.0190 0
|
| 225 |
+
216 P000 34 CYS CB P1C 0.000000 47.0950 0
|
| 226 |
+
217 P000 34 CYS C C 0.000000 22.0110 0
|
| 227 |
+
218 P000 34 CYS O O 0.000000 25.9990 0
|
| 228 |
+
219 P000 35 SER N NH1 0.000000 24.0070 0
|
| 229 |
+
220 P000 35 SER H H 0.000000 25.0080 0
|
| 230 |
+
221 P000 35 SER CA C1E 0.000000 23.0190 0
|
| 231 |
+
222 P000 35 SER CB P1S 0.000000 31.0340 0
|
| 232 |
+
223 P000 35 SER C C 0.000000 22.0110 0
|
| 233 |
+
224 P000 35 SER O O 0.000000 25.9990 0
|
| 234 |
+
225 P000 36 SER N NH1 0.000000 24.0070 0
|
| 235 |
+
226 P000 36 SER H H 0.000000 25.0080 0
|
| 236 |
+
227 P000 36 SER CA C1E 0.000000 23.0190 0
|
| 237 |
+
228 P000 36 SER CB P1S 0.000000 31.0340 0
|
| 238 |
+
229 P000 36 SER C C 0.000000 22.0110 0
|
| 239 |
+
230 P000 36 SER O O 0.000000 25.9990 0
|
| 240 |
+
231 P000 37 SER N NH1 0.000000 24.0070 0
|
| 241 |
+
232 P000 37 SER H H 0.000000 25.0080 0
|
| 242 |
+
233 P000 37 SER CA C1E 0.000000 23.0190 0
|
| 243 |
+
234 P000 37 SER CB P1S 0.000000 31.0340 0
|
| 244 |
+
235 P000 37 SER C C 0.000000 22.0110 0
|
| 245 |
+
236 P000 37 SER O O 0.000000 25.9990 0
|
| 246 |
+
237 P000 38 MET N NH1 0.000000 24.0070 0
|
| 247 |
+
238 P000 38 MET H H 0.000000 25.0080 0
|
| 248 |
+
239 P000 38 MET CA C1E 0.000000 23.0190 0
|
| 249 |
+
240 P000 38 MET CB A5M 0.000000 75.1490 0
|
| 250 |
+
241 P000 38 MET C C 0.000000 22.0110 0
|
| 251 |
+
242 P000 38 MET O O 0.000000 25.9990 0
|
| 252 |
+
243 P000 39 LYS N NH1 0.000000 24.0070 0
|
| 253 |
+
244 P000 39 LYS H H 0.000000 25.0080 0
|
| 254 |
+
245 P000 39 LYS CA C1E 0.000000 23.0190 0
|
| 255 |
+
246 P000 39 LYS CB A3K 0.000000 42.0810 0
|
| 256 |
+
247 P000 39 LYS CC QDK 1.000000 31.0580 0
|
| 257 |
+
248 P000 39 LYS C C 0.000000 22.0110 0
|
| 258 |
+
249 P000 39 LYS O O 0.000000 25.9990 0
|
| 259 |
+
250 P000 40 GLN N NH1 0.000000 24.0070 0
|
| 260 |
+
251 P000 40 GLN H H 0.000000 25.0080 0
|
| 261 |
+
252 P000 40 GLN CA C1E 0.000000 23.0190 0
|
| 262 |
+
253 P000 40 GLN CB P4Q 0.000000 72.0870 0
|
| 263 |
+
254 P000 40 GLN C C 0.000000 22.0110 0
|
| 264 |
+
255 P000 40 GLN O O 0.000000 25.9990 0
|
| 265 |
+
256 P000 41 THR N NH1 0.000000 24.0070 0
|
| 266 |
+
257 P000 41 THR H H 0.000000 25.0080 0
|
| 267 |
+
258 P000 41 THR CA C1E 0.000000 23.0190 0
|
| 268 |
+
259 P000 41 THR CB P1T 0.000000 45.0610 0
|
| 269 |
+
260 P000 41 THR C C 0.000000 22.0110 0
|
| 270 |
+
261 P000 41 THR O O 0.000000 25.9990 0
|
| 271 |
+
262 P000 42 CYS N NH1 0.000000 24.0070 0
|
| 272 |
+
263 P000 42 CYS H H 0.000000 25.0080 0
|
| 273 |
+
264 P000 42 CYS CA C1E 0.000000 23.0190 0
|
| 274 |
+
265 P000 42 CYS CB P1C 0.000000 47.0950 0
|
| 275 |
+
266 P000 42 CYS C C 0.000000 22.0110 0
|
| 276 |
+
267 P000 42 CYS O O 0.000000 25.9990 0
|
| 277 |
+
268 P000 43 LYS N NH1 0.000000 24.0070 0
|
| 278 |
+
269 P000 43 LYS H H 0.000000 25.0080 0
|
| 279 |
+
270 P000 43 LYS CA C1E 0.000000 23.0190 0
|
| 280 |
+
271 P000 43 LYS CB A3K 0.000000 42.0810 0
|
| 281 |
+
272 P000 43 LYS CC QDK 1.000000 31.0580 0
|
| 282 |
+
273 P000 43 LYS C C 0.000000 22.0110 0
|
| 283 |
+
274 P000 43 LYS O O 0.000000 25.9990 0
|
| 284 |
+
275 P000 44 GLN N NH1 0.000000 24.0070 0
|
| 285 |
+
276 P000 44 GLN H H 0.000000 25.0080 0
|
| 286 |
+
277 P000 44 GLN CA C1E 0.000000 23.0190 0
|
| 287 |
+
278 P000 44 GLN CB P4Q 0.000000 72.0870 0
|
| 288 |
+
279 P000 44 GLN C C 0.000000 22.0110 0
|
| 289 |
+
280 P000 44 GLN O O 0.000000 25.9990 0
|
| 290 |
+
281 P000 45 GLU N NH1 0.000000 24.0070 0
|
| 291 |
+
282 P000 45 GLU H H 0.000000 25.0080 0
|
| 292 |
+
283 P000 45 GLU CA C1E 0.000000 23.0190 0
|
| 293 |
+
284 P000 45 GLU CB QAE -1.000000 72.0630 0
|
| 294 |
+
285 P000 45 GLU C C 0.000000 22.0110 0
|
| 295 |
+
286 P000 45 GLU O O 0.000000 25.9990 0
|
| 296 |
+
287 P000 46 THR N NH1 0.000000 24.0070 0
|
| 297 |
+
288 P000 46 THR H H 0.000000 25.0080 0
|
| 298 |
+
289 P000 46 THR CA C1E 0.000000 23.0190 0
|
| 299 |
+
290 P000 46 THR CB P1T 0.000000 45.0610 0
|
| 300 |
+
291 P000 46 THR C C 0.000000 22.0110 0
|
| 301 |
+
292 P000 46 THR O O 0.000000 25.9990 0
|
| 302 |
+
293 P000 47 ARG N NH1 0.000000 24.0070 0
|
| 303 |
+
294 P000 47 ARG H H 0.000000 25.0080 0
|
| 304 |
+
295 P000 47 ARG CA C1E 0.000000 23.0190 0
|
| 305 |
+
296 P000 47 ARG CB A3R 0.000000 42.0810 0
|
| 306 |
+
297 P000 47 ARG CC QDR 1.000000 59.0720 0
|
| 307 |
+
298 P000 47 ARG C C 0.000000 22.0110 0
|
| 308 |
+
299 P000 47 ARG O O 0.000000 25.9990 0
|
| 309 |
+
300 P000 48 MET N NH1 0.000000 24.0070 0
|
| 310 |
+
301 P000 48 MET H H 0.000000 25.0080 0
|
| 311 |
+
302 P000 48 MET CA C1E 0.000000 23.0190 0
|
| 312 |
+
303 P000 48 MET CB A5M 0.000000 75.1490 0
|
| 313 |
+
304 P000 48 MET C C 0.000000 22.0110 0
|
| 314 |
+
305 P000 48 MET O O 0.000000 25.9990 0
|
| 315 |
+
306 P000 49 LYS N NH1 0.000000 24.0070 0
|
| 316 |
+
307 P000 49 LYS H H 0.000000 25.0080 0
|
| 317 |
+
308 P000 49 LYS CA C1E 0.000000 23.0190 0
|
| 318 |
+
309 P000 49 LYS CB A3K 0.000000 42.0810 0
|
| 319 |
+
310 P000 49 LYS CC QDK 1.000000 31.0580 0
|
| 320 |
+
311 P000 49 LYS C C 0.000000 22.0110 0
|
| 321 |
+
312 P000 49 LYS O O 0.000000 25.9990 0
|
| 322 |
+
313 P000 50 LYS N NH1 0.000000 24.0070 0
|
| 323 |
+
314 P000 50 LYS H H 0.000000 25.0080 0
|
| 324 |
+
315 P000 50 LYS CA C1E 0.000000 23.0190 0
|
| 325 |
+
316 P000 50 LYS CB A3K 0.000000 42.0810 0
|
| 326 |
+
317 P000 50 LYS CC QDK 1.000000 31.0580 0
|
| 327 |
+
318 P000 50 LYS C C 0.000000 22.0110 0
|
| 328 |
+
319 P000 50 LYS O O 0.000000 25.9990 0
|
| 329 |
+
320 P000 51 ASP N NH1 0.000000 24.0070 0
|
| 330 |
+
321 P000 51 ASP H H 0.000000 25.0080 0
|
| 331 |
+
322 P000 51 ASP CA C1E 0.000000 23.0190 0
|
| 332 |
+
323 P000 51 ASP CB QAD -1.000000 58.0360 0
|
| 333 |
+
324 P000 51 ASP C C 0.000000 22.0110 0
|
| 334 |
+
325 P000 51 ASP O O 0.000000 25.9990 0
|
| 335 |
+
326 P000 52 ASP N NH1 0.000000 24.0070 0
|
| 336 |
+
327 P000 52 ASP H H 0.000000 25.0080 0
|
| 337 |
+
328 P000 52 ASP CA C1E 0.000000 23.0190 0
|
| 338 |
+
329 P000 52 ASP CB QAD -1.000000 58.0360 0
|
| 339 |
+
330 P000 52 ASP C C 0.000000 22.0110 0
|
| 340 |
+
331 P000 52 ASP O O 0.000000 25.9990 0
|
| 341 |
+
332 P000 53 SER N NH1 0.000000 24.0070 0
|
| 342 |
+
333 P000 53 SER H H 0.000000 25.0080 0
|
| 343 |
+
334 P000 53 SER CA C1E 0.000000 23.0190 0
|
| 344 |
+
335 P000 53 SER CB P1S 0.000000 31.0340 0
|
| 345 |
+
336 P000 53 SER C C 0.000000 22.0110 0
|
| 346 |
+
337 P000 53 SER O O 0.000000 25.9990 0
|
| 347 |
+
338 P000 54 THR N NH1 0.000000 24.0070 0
|
| 348 |
+
339 P000 54 THR H H 0.000000 25.0080 0
|
| 349 |
+
340 P000 54 THR CA C1E 0.000000 23.0190 0
|
| 350 |
+
341 P000 54 THR CB P1T 0.000000 45.0610 0
|
| 351 |
+
342 P000 54 THR C C 0.000000 22.0110 0
|
| 352 |
+
343 P000 54 THR O O 0.000000 25.9990 0
|
| 353 |
+
344 P000 55 LYS N NH1 0.000000 24.0070 0
|
| 354 |
+
345 P000 55 LYS H H 0.000000 25.0080 0
|
| 355 |
+
346 P000 55 LYS CA C1E 0.000000 23.0190 0
|
| 356 |
+
347 P000 55 LYS CB A3K 0.000000 42.0810 0
|
| 357 |
+
348 P000 55 LYS CC QDK 1.000000 31.0580 0
|
| 358 |
+
349 P000 55 LYS C C 0.000000 22.0110 0
|
| 359 |
+
350 P000 55 LYS O O 0.000000 25.9990 0
|
| 360 |
+
351 P000 56 ALA N NH1 0.000000 24.0070 0
|
| 361 |
+
352 P000 56 ALA H H 0.000000 25.0080 0
|
| 362 |
+
353 P000 56 ALA CA C1E 0.000000 23.0190 0
|
| 363 |
+
354 P000 56 ALA CB C3E 0.000000 25.0350 0
|
| 364 |
+
355 P000 56 ALA C C 0.000000 22.0110 0
|
| 365 |
+
356 P000 56 ALA O O 0.000000 25.9990 0
|
| 366 |
+
357 P000 57 ARG N NH1 0.000000 24.0070 0
|
| 367 |
+
358 P000 57 ARG H H 0.000000 25.0080 0
|
| 368 |
+
359 P000 57 ARG CA C1E 0.000000 23.0190 0
|
| 369 |
+
360 P000 57 ARG CB A3R 0.000000 42.0810 0
|
| 370 |
+
361 P000 57 ARG CC QDR 1.000000 59.0720 0
|
| 371 |
+
362 P000 57 ARG C C 0.000000 22.0110 0
|
| 372 |
+
363 P000 57 ARG O O 0.000000 25.9990 0
|
| 373 |
+
364 P000 58 PRO N N 0.000000 24.0070 0
|
| 374 |
+
365 P000 58 PRO CA C1E 0.000000 23.0190 0
|
| 375 |
+
366 P000 58 PRO CB A2P 0.000000 42.0810 0
|
| 376 |
+
367 P000 58 PRO C C 0.000000 22.0110 0
|
| 377 |
+
368 P000 58 PRO O O 0.000000 25.9990 0
|
| 378 |
+
369 P000 59 GLN N NH1 0.000000 24.0070 0
|
| 379 |
+
370 P000 59 GLN H H 0.000000 25.0080 0
|
| 380 |
+
371 P000 59 GLN CA C1E 0.000000 23.0190 0
|
| 381 |
+
372 P000 59 GLN CB P4Q 0.000000 72.0870 0
|
| 382 |
+
373 P000 59 GLN C C 0.000000 22.0110 0
|
| 383 |
+
374 P000 59 GLN O O 0.000000 25.9990 0
|
| 384 |
+
375 P000 60 LYS N NH1 0.000000 24.0070 0
|
| 385 |
+
376 P000 60 LYS H H 0.000000 25.0080 0
|
| 386 |
+
377 P000 60 LYS CA C1E 0.000000 23.0190 0
|
| 387 |
+
378 P000 60 LYS CB A3K 0.000000 42.0810 0
|
| 388 |
+
379 P000 60 LYS CC QDK 1.000000 31.0580 0
|
| 389 |
+
380 P000 60 LYS C C 0.000000 22.0110 0
|
| 390 |
+
381 P000 60 LYS O O 0.000000 25.9990 0
|
| 391 |
+
382 P000 61 TYR N NH1 0.000000 24.0070 0
|
| 392 |
+
383 P000 61 TYR H H 0.000000 25.0080 0
|
| 393 |
+
384 P000 61 TYR CA C1E 0.000000 23.0190 0
|
| 394 |
+
385 P000 61 TYR CB A1Y 0.000000 39.0570 0
|
| 395 |
+
386 P000 61 TYR CC A2Y 0.000000 26.0380 0
|
| 396 |
+
387 P000 61 TYR CD P1Y 0.000000 42.0370 0
|
| 397 |
+
388 P000 61 TYR C C 0.000000 22.0110 0
|
| 398 |
+
389 P000 61 TYR O O 0.000000 25.9990 0
|
| 399 |
+
390 P000 62 GLU N NH1 0.000000 24.0070 0
|
| 400 |
+
391 P000 62 GLU H H 0.000000 25.0080 0
|
| 401 |
+
392 P000 62 GLU CA C1E 0.000000 23.0190 0
|
| 402 |
+
393 P000 62 GLU CB QAE -1.000000 72.0630 0
|
| 403 |
+
394 P000 62 GLU C C 0.000000 22.0110 0
|
| 404 |
+
395 P000 62 GLU O O 0.000000 25.9990 0
|
| 405 |
+
396 P000 63 GLN N NH1 0.000000 24.0070 0
|
| 406 |
+
397 P000 63 GLN H H 0.000000 25.0080 0
|
| 407 |
+
398 P000 63 GLN CA C1E 0.000000 23.0190 0
|
| 408 |
+
399 P000 63 GLN CB P4Q 0.000000 72.0870 0
|
| 409 |
+
400 P000 63 GLN C C 0.000000 22.0110 0
|
| 410 |
+
401 P000 63 GLN O O 0.000000 25.9990 0
|
| 411 |
+
402 P000 64 LEU N NH1 0.000000 24.0070 0
|
| 412 |
+
403 P000 64 LEU H H 0.000000 25.0080 0
|
| 413 |
+
404 P000 64 LEU CA C1E 0.000000 23.0190 0
|
| 414 |
+
405 P000 64 LEU CB A1L 0.000000 57.1160 0
|
| 415 |
+
406 P000 64 LEU C C 0.000000 22.0110 0
|
| 416 |
+
407 P000 64 LEU O O -1.000000 25.9990 0
|
| 417 |
+
|
| 418 |
+
415 !NBOND: bonds
|
| 419 |
+
1 3 1 2 3 5 3 4
|
| 420 |
+
5 7 5 6 7 9 7 8
|
| 421 |
+
9 11 9 10 11 13 11 12
|
| 422 |
+
13 15 13 14 15 17 15 16
|
| 423 |
+
17 19 17 18 19 21 19 20
|
| 424 |
+
21 23 21 22 23 25 23 24
|
| 425 |
+
25 27 25 26 27 31 27 28
|
| 426 |
+
28 29 28 30 29 30 31 33
|
| 427 |
+
31 32 33 35 33 34 35 37
|
| 428 |
+
35 36 37 39 37 38 39 41
|
| 429 |
+
39 40 41 43 41 42 43 45
|
| 430 |
+
43 44 45 47 45 46 47 49
|
| 431 |
+
47 48 49 51 49 50 51 53
|
| 432 |
+
51 52 53 55 53 54 55 57
|
| 433 |
+
55 56 57 59 57 58 59 63
|
| 434 |
+
59 60 60 61 60 62 61 62
|
| 435 |
+
63 65 63 64 65 67 65 66
|
| 436 |
+
67 69 67 68 69 71 69 70
|
| 437 |
+
71 73 71 72 73 77 73 74
|
| 438 |
+
74 75 74 76 75 76 77 79
|
| 439 |
+
77 78 79 81 79 80 81 83
|
| 440 |
+
81 82 83 85 83 84 85 87
|
| 441 |
+
85 86 87 93 87 88 88 89
|
| 442 |
+
88 90 89 90 90 91 90 92
|
| 443 |
+
91 92 93 95 93 94 95 97
|
| 444 |
+
95 96 97 99 97 98 99 101
|
| 445 |
+
99 100 101 103 101 102 103 105
|
| 446 |
+
103 104 105 107 105 106 107 109
|
| 447 |
+
107 108 109 111 109 110 111 113
|
| 448 |
+
111 112 113 115 113 114 115 118
|
| 449 |
+
115 116 116 117 118 120 118 119
|
| 450 |
+
120 121 120 122 121 123 121 122
|
| 451 |
+
123 125 123 124 125 127 125 126
|
| 452 |
+
127 129 127 128 129 131 129 130
|
| 453 |
+
131 133 131 132 133 135 133 134
|
| 454 |
+
135 137 135 136 137 139 137 138
|
| 455 |
+
139 141 139 140 141 143 141 142
|
| 456 |
+
143 145 143 144 145 147 145 146
|
| 457 |
+
147 149 147 148 149 151 149 150
|
| 458 |
+
151 153 151 152 153 155 153 154
|
| 459 |
+
155 157 155 156 157 159 157 158
|
| 460 |
+
159 161 159 160 161 163 161 162
|
| 461 |
+
163 165 163 164 165 167 165 166
|
| 462 |
+
167 169 167 168 169 171 169 170
|
| 463 |
+
171 173 171 172 173 175 173 174
|
| 464 |
+
175 178 175 176 176 177 178 180
|
| 465 |
+
178 179 180 182 180 181 182 184
|
| 466 |
+
182 183 184 186 184 185 186 188
|
| 467 |
+
186 187 188 190 188 189 190 192
|
| 468 |
+
190 191 192 194 192 193 194 198
|
| 469 |
+
194 195 195 196 195 197 196 197
|
| 470 |
+
198 200 198 199 200 202 200 201
|
| 471 |
+
202 204 202 203 204 206 204 205
|
| 472 |
+
206 208 206 207 208 211 208 209
|
| 473 |
+
209 210 211 213 211 212 213 215
|
| 474 |
+
213 214 215 217 215 216 217 219
|
| 475 |
+
217 218 219 221 219 220 221 223
|
| 476 |
+
221 222 223 225 223 224 225 227
|
| 477 |
+
225 226 227 229 227 228 229 231
|
| 478 |
+
229 230 231 233 231 232 233 235
|
| 479 |
+
233 234 235 237 235 236 237 239
|
| 480 |
+
237 238 239 241 239 240 241 243
|
| 481 |
+
241 242 243 245 243 244 245 248
|
| 482 |
+
245 246 246 247 248 250 248 249
|
| 483 |
+
250 252 250 251 252 254 252 253
|
| 484 |
+
254 256 254 255 256 258 256 257
|
| 485 |
+
258 260 258 259 260 262 260 261
|
| 486 |
+
262 264 262 263 264 266 264 265
|
| 487 |
+
266 268 266 267 268 270 268 269
|
| 488 |
+
270 273 270 271 271 272 273 275
|
| 489 |
+
273 274 275 277 275 276 277 279
|
| 490 |
+
277 278 279 281 279 280 281 283
|
| 491 |
+
281 282 283 285 283 284 285 287
|
| 492 |
+
285 286 287 289 287 288 289 291
|
| 493 |
+
289 290 291 293 291 292 293 295
|
| 494 |
+
293 294 295 298 295 296 296 297
|
| 495 |
+
298 300 298 299 300 302 300 301
|
| 496 |
+
302 304 302 303 304 306 304 305
|
| 497 |
+
306 308 306 307 308 311 308 309
|
| 498 |
+
309 310 311 313 311 312 313 315
|
| 499 |
+
313 314 315 318 315 316 316 317
|
| 500 |
+
318 320 318 319 320 322 320 321
|
| 501 |
+
322 324 322 323 324 326 324 325
|
| 502 |
+
326 328 326 327 328 330 328 329
|
| 503 |
+
330 332 330 331 332 334 332 333
|
| 504 |
+
334 336 334 335 336 338 336 337
|
| 505 |
+
338 340 338 339 340 342 340 341
|
| 506 |
+
342 344 342 343 344 346 344 345
|
| 507 |
+
346 349 346 347 347 348 349 351
|
| 508 |
+
349 350 351 353 351 352 353 355
|
| 509 |
+
353 354 355 357 355 356 357 359
|
| 510 |
+
357 358 359 362 359 360 360 361
|
| 511 |
+
362 364 362 363 364 365 364 366
|
| 512 |
+
365 367 365 366 367 369 367 368
|
| 513 |
+
369 371 369 370 371 373 371 372
|
| 514 |
+
373 375 373 374 375 377 375 376
|
| 515 |
+
377 380 377 378 378 379 380 382
|
| 516 |
+
380 381 382 384 382 383 384 388
|
| 517 |
+
384 385 385 386 385 387 386 387
|
| 518 |
+
388 390 388 389 390 392 390 391
|
| 519 |
+
392 394 392 393 394 396 394 395
|
| 520 |
+
396 398 396 397 398 400 398 399
|
| 521 |
+
400 402 400 401 402 404 402 403
|
| 522 |
+
404 406 404 405 406 407
|
| 523 |
+
|
| 524 |
+
527 !NTHETA: angles
|
| 525 |
+
1 3 5 2 1 3 3 5 6
|
| 526 |
+
3 5 7 5 7 8 5 7 9
|
| 527 |
+
5 3 4 6 5 7 7 9 11
|
| 528 |
+
8 7 9 9 11 12 9 11 13
|
| 529 |
+
11 13 14 11 13 15 11 9 10
|
| 530 |
+
12 11 13 13 15 17 14 13 15
|
| 531 |
+
15 17 18 15 17 19 17 19 20
|
| 532 |
+
17 19 21 17 15 16 18 17 19
|
| 533 |
+
19 21 23 20 19 21 21 23 24
|
| 534 |
+
21 23 25 23 25 26 23 25 27
|
| 535 |
+
23 21 22 24 23 25 25 27 31
|
| 536 |
+
26 25 27 27 31 32 27 31 33
|
| 537 |
+
27 28 29 27 28 30 31 33 34
|
| 538 |
+
31 33 35 31 27 28 32 31 33
|
| 539 |
+
33 35 37 34 33 35 35 37 38
|
| 540 |
+
35 37 39 37 39 40 37 39 41
|
| 541 |
+
37 35 36 38 37 39 39 41 43
|
| 542 |
+
40 39 41 41 43 44 41 43 45
|
| 543 |
+
43 45 46 43 45 47 43 41 42
|
| 544 |
+
44 43 45 45 47 49 46 45 47
|
| 545 |
+
47 49 50 47 49 51 49 51 52
|
| 546 |
+
49 51 53 49 47 48 50 49 51
|
| 547 |
+
51 53 55 52 51 53 53 55 56
|
| 548 |
+
53 55 57 55 57 58 55 57 59
|
| 549 |
+
55 53 54 56 55 57 57 59 63
|
| 550 |
+
58 57 59 59 63 64 59 63 65
|
| 551 |
+
59 60 61 59 60 62 63 65 66
|
| 552 |
+
63 65 67 63 59 60 64 63 65
|
| 553 |
+
65 67 69 66 65 67 67 69 70
|
| 554 |
+
67 69 71 69 71 72 69 71 73
|
| 555 |
+
69 67 68 70 69 71 71 73 77
|
| 556 |
+
72 71 73 73 77 78 73 77 79
|
| 557 |
+
73 74 75 73 74 76 77 79 80
|
| 558 |
+
77 79 81 77 73 74 78 77 79
|
| 559 |
+
79 81 83 80 79 81 81 83 84
|
| 560 |
+
81 83 85 83 85 86 83 85 87
|
| 561 |
+
83 81 82 84 83 85 85 87 93
|
| 562 |
+
86 85 87 87 93 94 87 93 95
|
| 563 |
+
87 88 89 87 88 90 88 90 92
|
| 564 |
+
89 90 91 93 95 96 93 95 97
|
| 565 |
+
93 87 88 94 93 95 95 97 99
|
| 566 |
+
96 95 97 97 99 100 97 99 101
|
| 567 |
+
99 101 102 99 101 103 99 97 98
|
| 568 |
+
100 99 101 101 103 105 102 101 103
|
| 569 |
+
103 105 106 103 105 107 105 107 108
|
| 570 |
+
105 107 109 105 103 104 106 105 107
|
| 571 |
+
107 109 111 108 107 109 109 111 112
|
| 572 |
+
109 111 113 111 113 114 111 113 115
|
| 573 |
+
111 109 110 112 111 113 113 115 118
|
| 574 |
+
114 113 115 115 118 119 115 118 120
|
| 575 |
+
115 116 117 118 120 121 118 115 116
|
| 576 |
+
119 118 120 120 121 123 121 123 124
|
| 577 |
+
121 123 125 123 125 126 123 125 127
|
| 578 |
+
124 123 125 125 127 129 126 125 127
|
| 579 |
+
127 129 130 127 129 131 129 131 132
|
| 580 |
+
129 131 133 129 127 128 130 129 131
|
| 581 |
+
131 133 135 132 131 133 133 135 136
|
| 582 |
+
133 135 137 135 137 138 135 137 139
|
| 583 |
+
135 133 134 136 135 137 137 139 141
|
| 584 |
+
138 137 139 139 141 142 139 141 143
|
| 585 |
+
141 143 144 141 143 145 141 139 140
|
| 586 |
+
142 141 143 143 145 147 144 143 145
|
| 587 |
+
145 147 148 145 147 149 147 149 150
|
| 588 |
+
147 149 151 147 145 146 148 147 149
|
| 589 |
+
149 151 153 150 149 151 151 153 154
|
| 590 |
+
151 153 155 153 155 156 153 155 157
|
| 591 |
+
153 151 152 154 153 155 155 157 159
|
| 592 |
+
156 155 157 157 159 160 157 159 161
|
| 593 |
+
159 161 162 159 161 163 159 157 158
|
| 594 |
+
160 159 161 161 163 165 162 161 163
|
| 595 |
+
163 165 166 163 165 167 165 167 168
|
| 596 |
+
165 167 169 165 163 164 166 165 167
|
| 597 |
+
167 169 171 168 167 169 169 171 172
|
| 598 |
+
169 171 173 171 173 174 171 173 175
|
| 599 |
+
171 169 170 172 171 173 173 175 178
|
| 600 |
+
174 173 175 175 178 179 175 178 180
|
| 601 |
+
175 176 177 178 180 181 178 180 182
|
| 602 |
+
178 175 176 179 178 180 180 182 184
|
| 603 |
+
181 180 182 182 184 185 182 184 186
|
| 604 |
+
184 186 187 184 186 188 184 182 183
|
| 605 |
+
185 184 186 186 188 190 187 186 188
|
| 606 |
+
188 190 191 188 190 192 190 192 193
|
| 607 |
+
190 192 194 190 188 189 191 190 192
|
| 608 |
+
192 194 198 193 192 194 194 198 199
|
| 609 |
+
194 198 200 194 195 196 194 195 197
|
| 610 |
+
198 200 201 198 200 202 198 194 195
|
| 611 |
+
199 198 200 200 202 204 201 200 202
|
| 612 |
+
202 204 205 202 204 206 204 206 207
|
| 613 |
+
204 206 208 204 202 203 205 204 206
|
| 614 |
+
206 208 211 207 206 208 208 211 212
|
| 615 |
+
208 211 213 208 209 210 211 213 214
|
| 616 |
+
211 213 215 211 208 209 212 211 213
|
| 617 |
+
213 215 217 214 213 215 215 217 218
|
| 618 |
+
215 217 219 217 219 220 217 219 221
|
| 619 |
+
217 215 216 218 217 219 219 221 223
|
| 620 |
+
220 219 221 221 223 224 221 223 225
|
| 621 |
+
223 225 226 223 225 227 223 221 222
|
| 622 |
+
224 223 225 225 227 229 226 225 227
|
| 623 |
+
227 229 230 227 229 231 229 231 232
|
| 624 |
+
229 231 233 229 227 228 230 229 231
|
| 625 |
+
231 233 235 232 231 233 233 235 236
|
| 626 |
+
233 235 237 235 237 238 235 237 239
|
| 627 |
+
235 233 234 236 235 237 237 239 241
|
| 628 |
+
238 237 239 239 241 242 239 241 243
|
| 629 |
+
241 243 244 241 243 245 241 239 240
|
| 630 |
+
242 241 243 243 245 248 244 243 245
|
| 631 |
+
245 248 249 245 248 250 245 246 247
|
| 632 |
+
248 250 251 248 250 252 248 245 246
|
| 633 |
+
249 248 250 250 252 254 251 250 252
|
| 634 |
+
252 254 255 252 254 256 254 256 257
|
| 635 |
+
254 256 258 254 252 253 255 254 256
|
| 636 |
+
256 258 260 257 256 258 258 260 261
|
| 637 |
+
258 260 262 260 262 263 260 262 264
|
| 638 |
+
260 258 259 261 260 262 262 264 266
|
| 639 |
+
263 262 264 264 266 267 264 266 268
|
| 640 |
+
266 268 269 266 268 270 266 264 265
|
| 641 |
+
267 266 268 268 270 273 269 268 270
|
| 642 |
+
270 273 274 270 273 275 270 271 272
|
| 643 |
+
273 275 276 273 275 277 273 270 271
|
| 644 |
+
274 273 275 275 277 279 276 275 277
|
| 645 |
+
277 279 280 277 279 281 279 281 282
|
| 646 |
+
279 281 283 279 277 278 280 279 281
|
| 647 |
+
281 283 285 282 281 283 283 285 286
|
| 648 |
+
283 285 287 285 287 288 285 287 289
|
| 649 |
+
285 283 284 286 285 287 287 289 291
|
| 650 |
+
288 287 289 289 291 292 289 291 293
|
| 651 |
+
291 293 294 291 293 295 291 289 290
|
| 652 |
+
292 291 293 293 295 298 294 293 295
|
| 653 |
+
295 298 299 295 298 300 295 296 297
|
| 654 |
+
298 300 301 298 300 302 298 295 296
|
| 655 |
+
299 298 300 300 302 304 301 300 302
|
| 656 |
+
302 304 305 302 304 306 304 306 307
|
| 657 |
+
304 306 308 304 302 303 305 304 306
|
| 658 |
+
306 308 311 307 306 308 308 311 312
|
| 659 |
+
308 311 313 308 309 310 311 313 314
|
| 660 |
+
311 313 315 311 308 309 312 311 313
|
| 661 |
+
313 315 318 314 313 315 315 318 319
|
| 662 |
+
315 318 320 315 316 317 318 320 321
|
| 663 |
+
318 320 322 318 315 316 319 318 320
|
| 664 |
+
320 322 324 321 320 322 322 324 325
|
| 665 |
+
322 324 326 324 326 327 324 326 328
|
| 666 |
+
324 322 323 325 324 326 326 328 330
|
| 667 |
+
327 326 328 328 330 331 328 330 332
|
| 668 |
+
330 332 333 330 332 334 330 328 329
|
| 669 |
+
331 330 332 332 334 336 333 332 334
|
| 670 |
+
334 336 337 334 336 338 336 338 339
|
| 671 |
+
336 338 340 336 334 335 337 336 338
|
| 672 |
+
338 340 342 339 338 340 340 342 343
|
| 673 |
+
340 342 344 342 344 345 342 344 346
|
| 674 |
+
342 340 341 343 342 344 344 346 349
|
| 675 |
+
345 344 346 346 349 350 346 349 351
|
| 676 |
+
346 347 348 349 351 352 349 351 353
|
| 677 |
+
349 346 347 350 349 351 351 353 355
|
| 678 |
+
352 351 353 353 355 356 353 355 357
|
| 679 |
+
355 357 358 355 357 359 355 353 354
|
| 680 |
+
356 355 357 357 359 362 358 357 359
|
| 681 |
+
359 362 363 359 362 364 359 360 361
|
| 682 |
+
362 364 365 362 359 360 363 362 364
|
| 683 |
+
364 365 367 365 367 368 365 367 369
|
| 684 |
+
367 369 370 367 369 371 368 367 369
|
| 685 |
+
369 371 373 370 369 371 371 373 374
|
| 686 |
+
371 373 375 373 375 376 373 375 377
|
| 687 |
+
373 371 372 374 373 375 375 377 380
|
| 688 |
+
376 375 377 377 380 381 377 380 382
|
| 689 |
+
377 378 379 380 382 383 380 382 384
|
| 690 |
+
380 377 378 381 380 382 382 384 388
|
| 691 |
+
383 382 384 384 388 389 384 388 390
|
| 692 |
+
384 385 386 384 385 387 388 390 391
|
| 693 |
+
388 390 392 388 384 385 389 388 390
|
| 694 |
+
390 392 394 391 390 392 392 394 395
|
| 695 |
+
392 394 396 394 396 397 394 396 398
|
| 696 |
+
394 392 393 395 394 396 396 398 400
|
| 697 |
+
397 396 398 398 400 401 398 400 402
|
| 698 |
+
400 402 403 400 402 404 400 398 399
|
| 699 |
+
401 400 402 402 404 406 403 402 404
|
| 700 |
+
404 406 407 406 404 405
|
| 701 |
+
|
| 702 |
+
647 !NPHI: dihedrals
|
| 703 |
+
1 3 5 7 1 3 5 6
|
| 704 |
+
2 1 3 5 3 5 7 9
|
| 705 |
+
3 5 7 8 4 3 5 7
|
| 706 |
+
4 3 5 6 5 7 9 11
|
| 707 |
+
6 5 7 9 6 5 7 8
|
| 708 |
+
7 9 11 13 7 9 11 12
|
| 709 |
+
8 7 9 11 9 11 13 15
|
| 710 |
+
9 11 13 14 10 9 11 13
|
| 711 |
+
10 9 11 12 11 13 15 17
|
| 712 |
+
12 11 13 15 12 11 13 14
|
| 713 |
+
13 15 17 19 13 15 17 18
|
| 714 |
+
14 13 15 17 15 17 19 21
|
| 715 |
+
15 17 19 20 16 15 17 19
|
| 716 |
+
16 15 17 18 17 19 21 23
|
| 717 |
+
18 17 19 21 18 17 19 20
|
| 718 |
+
19 21 23 25 19 21 23 24
|
| 719 |
+
20 19 21 23 21 23 25 27
|
| 720 |
+
21 23 25 26 22 21 23 25
|
| 721 |
+
22 21 23 24 23 25 27 31
|
| 722 |
+
24 23 25 27 24 23 25 26
|
| 723 |
+
25 27 31 33 25 27 31 32
|
| 724 |
+
26 25 27 31 27 31 33 35
|
| 725 |
+
27 31 33 34 28 27 31 33
|
| 726 |
+
28 27 31 32 29 28 27 31
|
| 727 |
+
30 28 27 31 31 33 35 37
|
| 728 |
+
32 31 33 35 32 31 33 34
|
| 729 |
+
33 35 37 39 33 35 37 38
|
| 730 |
+
34 33 35 37 35 37 39 41
|
| 731 |
+
35 37 39 40 36 35 37 39
|
| 732 |
+
36 35 37 38 37 39 41 43
|
| 733 |
+
38 37 39 41 38 37 39 40
|
| 734 |
+
39 41 43 45 39 41 43 44
|
| 735 |
+
40 39 41 43 41 43 45 47
|
| 736 |
+
41 43 45 46 42 41 43 45
|
| 737 |
+
42 41 43 44 43 45 47 49
|
| 738 |
+
44 43 45 47 44 43 45 46
|
| 739 |
+
45 47 49 51 45 47 49 50
|
| 740 |
+
46 45 47 49 47 49 51 53
|
| 741 |
+
47 49 51 52 48 47 49 51
|
| 742 |
+
48 47 49 50 49 51 53 55
|
| 743 |
+
50 49 51 53 50 49 51 52
|
| 744 |
+
51 53 55 57 51 53 55 56
|
| 745 |
+
52 51 53 55 53 55 57 59
|
| 746 |
+
53 55 57 58 54 53 55 57
|
| 747 |
+
54 53 55 56 55 57 59 63
|
| 748 |
+
56 55 57 59 56 55 57 58
|
| 749 |
+
57 59 63 65 57 59 63 64
|
| 750 |
+
58 57 59 63 59 63 65 67
|
| 751 |
+
59 63 65 66 60 59 63 65
|
| 752 |
+
60 59 63 64 61 60 59 63
|
| 753 |
+
62 60 59 63 63 65 67 69
|
| 754 |
+
64 63 65 67 64 63 65 66
|
| 755 |
+
65 67 69 71 65 67 69 70
|
| 756 |
+
66 65 67 69 67 69 71 73
|
| 757 |
+
67 69 71 72 68 67 69 71
|
| 758 |
+
68 67 69 70 69 71 73 77
|
| 759 |
+
70 69 71 73 70 69 71 72
|
| 760 |
+
71 73 77 79 71 73 77 78
|
| 761 |
+
72 71 73 77 73 77 79 81
|
| 762 |
+
73 77 79 80 74 73 77 79
|
| 763 |
+
74 73 77 78 75 74 73 77
|
| 764 |
+
76 74 73 77 77 79 81 83
|
| 765 |
+
78 77 79 81 78 77 79 80
|
| 766 |
+
79 81 83 85 79 81 83 84
|
| 767 |
+
80 79 81 83 81 83 85 87
|
| 768 |
+
81 83 85 86 82 81 83 85
|
| 769 |
+
82 81 83 84 83 85 87 93
|
| 770 |
+
84 83 85 87 84 83 85 86
|
| 771 |
+
85 87 93 95 85 87 93 94
|
| 772 |
+
86 85 87 93 87 93 95 97
|
| 773 |
+
87 93 95 96 87 88 90 92
|
| 774 |
+
88 87 93 95 88 87 93 94
|
| 775 |
+
89 88 87 93 90 88 87 93
|
| 776 |
+
93 95 97 99 94 93 95 97
|
| 777 |
+
94 93 95 96 95 97 99 101
|
| 778 |
+
95 97 99 100 96 95 97 99
|
| 779 |
+
97 99 101 103 97 99 101 102
|
| 780 |
+
98 97 99 101 98 97 99 100
|
| 781 |
+
99 101 103 105 100 99 101 103
|
| 782 |
+
100 99 101 102 101 103 105 107
|
| 783 |
+
101 103 105 106 102 101 103 105
|
| 784 |
+
103 105 107 109 103 105 107 108
|
| 785 |
+
104 103 105 107 104 103 105 106
|
| 786 |
+
105 107 109 111 106 105 107 109
|
| 787 |
+
106 105 107 108 107 109 111 113
|
| 788 |
+
107 109 111 112 108 107 109 111
|
| 789 |
+
109 111 113 115 109 111 113 114
|
| 790 |
+
110 109 111 113 110 109 111 112
|
| 791 |
+
111 113 115 118 112 111 113 115
|
| 792 |
+
112 111 113 114 113 115 118 120
|
| 793 |
+
113 115 118 119 114 113 115 118
|
| 794 |
+
115 118 120 121 116 115 118 120
|
| 795 |
+
116 115 118 119 117 116 115 118
|
| 796 |
+
118 120 121 123 119 118 120 121
|
| 797 |
+
120 121 123 125 120 121 123 124
|
| 798 |
+
121 123 125 127 121 123 125 126
|
| 799 |
+
123 125 127 129 124 123 125 127
|
| 800 |
+
124 123 125 126 125 127 129 131
|
| 801 |
+
125 127 129 130 126 125 127 129
|
| 802 |
+
127 129 131 133 127 129 131 132
|
| 803 |
+
128 127 129 131 128 127 129 130
|
| 804 |
+
129 131 133 135 130 129 131 133
|
| 805 |
+
130 129 131 132 131 133 135 137
|
| 806 |
+
131 133 135 136 132 131 133 135
|
| 807 |
+
133 135 137 139 133 135 137 138
|
| 808 |
+
134 133 135 137 134 133 135 136
|
| 809 |
+
135 137 139 141 136 135 137 139
|
| 810 |
+
136 135 137 138 137 139 141 143
|
| 811 |
+
137 139 141 142 138 137 139 141
|
| 812 |
+
139 141 143 145 139 141 143 144
|
| 813 |
+
140 139 141 143 140 139 141 142
|
| 814 |
+
141 143 145 147 142 141 143 145
|
| 815 |
+
142 141 143 144 143 145 147 149
|
| 816 |
+
143 145 147 148 144 143 145 147
|
| 817 |
+
145 147 149 151 145 147 149 150
|
| 818 |
+
146 145 147 149 146 145 147 148
|
| 819 |
+
147 149 151 153 148 147 149 151
|
| 820 |
+
148 147 149 150 149 151 153 155
|
| 821 |
+
149 151 153 154 150 149 151 153
|
| 822 |
+
151 153 155 157 151 153 155 156
|
| 823 |
+
152 151 153 155 152 151 153 154
|
| 824 |
+
153 155 157 159 154 153 155 157
|
| 825 |
+
154 153 155 156 155 157 159 161
|
| 826 |
+
155 157 159 160 156 155 157 159
|
| 827 |
+
157 159 161 163 157 159 161 162
|
| 828 |
+
158 157 159 161 158 157 159 160
|
| 829 |
+
159 161 163 165 160 159 161 163
|
| 830 |
+
160 159 161 162 161 163 165 167
|
| 831 |
+
161 163 165 166 162 161 163 165
|
| 832 |
+
163 165 167 169 163 165 167 168
|
| 833 |
+
164 163 165 167 164 163 165 166
|
| 834 |
+
165 167 169 171 166 165 167 169
|
| 835 |
+
166 165 167 168 167 169 171 173
|
| 836 |
+
167 169 171 172 168 167 169 171
|
| 837 |
+
169 171 173 175 169 171 173 174
|
| 838 |
+
170 169 171 173 170 169 171 172
|
| 839 |
+
171 173 175 178 172 171 173 175
|
| 840 |
+
172 171 173 174 173 175 178 180
|
| 841 |
+
173 175 178 179 174 173 175 178
|
| 842 |
+
175 178 180 182 175 178 180 181
|
| 843 |
+
176 175 178 180 176 175 178 179
|
| 844 |
+
177 176 175 178 178 180 182 184
|
| 845 |
+
179 178 180 182 179 178 180 181
|
| 846 |
+
180 182 184 186 180 182 184 185
|
| 847 |
+
181 180 182 184 182 184 186 188
|
| 848 |
+
182 184 186 187 183 182 184 186
|
| 849 |
+
183 182 184 185 184 186 188 190
|
| 850 |
+
185 184 186 188 185 184 186 187
|
| 851 |
+
186 188 190 192 186 188 190 191
|
| 852 |
+
187 186 188 190 188 190 192 194
|
| 853 |
+
188 190 192 193 189 188 190 192
|
| 854 |
+
189 188 190 191 190 192 194 198
|
| 855 |
+
191 190 192 194 191 190 192 193
|
| 856 |
+
192 194 198 200 192 194 198 199
|
| 857 |
+
193 192 194 198 194 198 200 202
|
| 858 |
+
194 198 200 201 195 194 198 200
|
| 859 |
+
195 194 198 199 196 195 194 198
|
| 860 |
+
197 195 194 198 198 200 202 204
|
| 861 |
+
199 198 200 202 199 198 200 201
|
| 862 |
+
200 202 204 206 200 202 204 205
|
| 863 |
+
201 200 202 204 202 204 206 208
|
| 864 |
+
202 204 206 207 203 202 204 206
|
| 865 |
+
203 202 204 205 204 206 208 211
|
| 866 |
+
205 204 206 208 205 204 206 207
|
| 867 |
+
206 208 211 213 206 208 211 212
|
| 868 |
+
207 206 208 211 208 211 213 215
|
| 869 |
+
208 211 213 214 209 208 211 213
|
| 870 |
+
209 208 211 212 210 209 208 211
|
| 871 |
+
211 213 215 217 212 211 213 215
|
| 872 |
+
212 211 213 214 213 215 217 219
|
| 873 |
+
213 215 217 218 214 213 215 217
|
| 874 |
+
215 217 219 221 215 217 219 220
|
| 875 |
+
216 215 217 219 216 215 217 218
|
| 876 |
+
217 219 221 223 218 217 219 221
|
| 877 |
+
218 217 219 220 219 221 223 225
|
| 878 |
+
219 221 223 224 220 219 221 223
|
| 879 |
+
221 223 225 227 221 223 225 226
|
| 880 |
+
222 221 223 225 222 221 223 224
|
| 881 |
+
223 225 227 229 224 223 225 227
|
| 882 |
+
224 223 225 226 225 227 229 231
|
| 883 |
+
225 227 229 230 226 225 227 229
|
| 884 |
+
227 229 231 233 227 229 231 232
|
| 885 |
+
228 227 229 231 228 227 229 230
|
| 886 |
+
229 231 233 235 230 229 231 233
|
| 887 |
+
230 229 231 232 231 233 235 237
|
| 888 |
+
231 233 235 236 232 231 233 235
|
| 889 |
+
233 235 237 239 233 235 237 238
|
| 890 |
+
234 233 235 237 234 233 235 236
|
| 891 |
+
235 237 239 241 236 235 237 239
|
| 892 |
+
236 235 237 238 237 239 241 243
|
| 893 |
+
237 239 241 242 238 237 239 241
|
| 894 |
+
239 241 243 245 239 241 243 244
|
| 895 |
+
240 239 241 243 240 239 241 242
|
| 896 |
+
241 243 245 248 242 241 243 245
|
| 897 |
+
242 241 243 244 243 245 248 250
|
| 898 |
+
243 245 248 249 244 243 245 248
|
| 899 |
+
245 248 250 252 245 248 250 251
|
| 900 |
+
246 245 248 250 246 245 248 249
|
| 901 |
+
247 246 245 248 248 250 252 254
|
| 902 |
+
249 248 250 252 249 248 250 251
|
| 903 |
+
250 252 254 256 250 252 254 255
|
| 904 |
+
251 250 252 254 252 254 256 258
|
| 905 |
+
252 254 256 257 253 252 254 256
|
| 906 |
+
253 252 254 255 254 256 258 260
|
| 907 |
+
255 254 256 258 255 254 256 257
|
| 908 |
+
256 258 260 262 256 258 260 261
|
| 909 |
+
257 256 258 260 258 260 262 264
|
| 910 |
+
258 260 262 263 259 258 260 262
|
| 911 |
+
259 258 260 261 260 262 264 266
|
| 912 |
+
261 260 262 264 261 260 262 263
|
| 913 |
+
262 264 266 268 262 264 266 267
|
| 914 |
+
263 262 264 266 264 266 268 270
|
| 915 |
+
264 266 268 269 265 264 266 268
|
| 916 |
+
265 264 266 267 266 268 270 273
|
| 917 |
+
267 266 268 270 267 266 268 269
|
| 918 |
+
268 270 273 275 268 270 273 274
|
| 919 |
+
269 268 270 273 270 273 275 277
|
| 920 |
+
270 273 275 276 271 270 273 275
|
| 921 |
+
271 270 273 274 272 271 270 273
|
| 922 |
+
273 275 277 279 274 273 275 277
|
| 923 |
+
274 273 275 276 275 277 279 281
|
| 924 |
+
275 277 279 280 276 275 277 279
|
| 925 |
+
277 279 281 283 277 279 281 282
|
| 926 |
+
278 277 279 281 278 277 279 280
|
| 927 |
+
279 281 283 285 280 279 281 283
|
| 928 |
+
280 279 281 282 281 283 285 287
|
| 929 |
+
281 283 285 286 282 281 283 285
|
| 930 |
+
283 285 287 289 283 285 287 288
|
| 931 |
+
284 283 285 287 284 283 285 286
|
| 932 |
+
285 287 289 291 286 285 287 289
|
| 933 |
+
286 285 287 288 287 289 291 293
|
| 934 |
+
287 289 291 292 288 287 289 291
|
| 935 |
+
289 291 293 295 289 291 293 294
|
| 936 |
+
290 289 291 293 290 289 291 292
|
| 937 |
+
291 293 295 298 292 291 293 295
|
| 938 |
+
292 291 293 294 293 295 298 300
|
| 939 |
+
293 295 298 299 294 293 295 298
|
| 940 |
+
295 298 300 302 295 298 300 301
|
| 941 |
+
296 295 298 300 296 295 298 299
|
| 942 |
+
297 296 295 298 298 300 302 304
|
| 943 |
+
299 298 300 302 299 298 300 301
|
| 944 |
+
300 302 304 306 300 302 304 305
|
| 945 |
+
301 300 302 304 302 304 306 308
|
| 946 |
+
302 304 306 307 303 302 304 306
|
| 947 |
+
303 302 304 305 304 306 308 311
|
| 948 |
+
305 304 306 308 305 304 306 307
|
| 949 |
+
306 308 311 313 306 308 311 312
|
| 950 |
+
307 306 308 311 308 311 313 315
|
| 951 |
+
308 311 313 314 309 308 311 313
|
| 952 |
+
309 308 311 312 310 309 308 311
|
| 953 |
+
311 313 315 318 312 311 313 315
|
| 954 |
+
312 311 313 314 313 315 318 320
|
| 955 |
+
313 315 318 319 314 313 315 318
|
| 956 |
+
315 318 320 322 315 318 320 321
|
| 957 |
+
316 315 318 320 316 315 318 319
|
| 958 |
+
317 316 315 318 318 320 322 324
|
| 959 |
+
319 318 320 322 319 318 320 321
|
| 960 |
+
320 322 324 326 320 322 324 325
|
| 961 |
+
321 320 322 324 322 324 326 328
|
| 962 |
+
322 324 326 327 323 322 324 326
|
| 963 |
+
323 322 324 325 324 326 328 330
|
| 964 |
+
325 324 326 328 325 324 326 327
|
| 965 |
+
326 328 330 332 326 328 330 331
|
| 966 |
+
327 326 328 330 328 330 332 334
|
| 967 |
+
328 330 332 333 329 328 330 332
|
| 968 |
+
329 328 330 331 330 332 334 336
|
| 969 |
+
331 330 332 334 331 330 332 333
|
| 970 |
+
332 334 336 338 332 334 336 337
|
| 971 |
+
333 332 334 336 334 336 338 340
|
| 972 |
+
334 336 338 339 335 334 336 338
|
| 973 |
+
335 334 336 337 336 338 340 342
|
| 974 |
+
337 336 338 340 337 336 338 339
|
| 975 |
+
338 340 342 344 338 340 342 343
|
| 976 |
+
339 338 340 342 340 342 344 346
|
| 977 |
+
340 342 344 345 341 340 342 344
|
| 978 |
+
341 340 342 343 342 344 346 349
|
| 979 |
+
343 342 344 346 343 342 344 345
|
| 980 |
+
344 346 349 351 344 346 349 350
|
| 981 |
+
345 344 346 349 346 349 351 353
|
| 982 |
+
346 349 351 352 347 346 349 351
|
| 983 |
+
347 346 349 350 348 347 346 349
|
| 984 |
+
349 351 353 355 350 349 351 353
|
| 985 |
+
350 349 351 352 351 353 355 357
|
| 986 |
+
351 353 355 356 352 351 353 355
|
| 987 |
+
353 355 357 359 353 355 357 358
|
| 988 |
+
354 353 355 357 354 353 355 356
|
| 989 |
+
355 357 359 362 356 355 357 359
|
| 990 |
+
356 355 357 358 357 359 362 364
|
| 991 |
+
357 359 362 363 358 357 359 362
|
| 992 |
+
359 362 364 365 360 359 362 364
|
| 993 |
+
360 359 362 363 361 360 359 362
|
| 994 |
+
362 364 365 367 363 362 364 365
|
| 995 |
+
364 365 367 369 364 365 367 368
|
| 996 |
+
365 367 369 371 365 367 369 370
|
| 997 |
+
367 369 371 373 368 367 369 371
|
| 998 |
+
368 367 369 370 369 371 373 375
|
| 999 |
+
369 371 373 374 370 369 371 373
|
| 1000 |
+
371 373 375 377 371 373 375 376
|
| 1001 |
+
372 371 373 375 372 371 373 374
|
| 1002 |
+
373 375 377 380 374 373 375 377
|
| 1003 |
+
374 373 375 376 375 377 380 382
|
| 1004 |
+
375 377 380 381 376 375 377 380
|
| 1005 |
+
377 380 382 384 377 380 382 383
|
| 1006 |
+
378 377 380 382 378 377 380 381
|
| 1007 |
+
379 378 377 380 380 382 384 388
|
| 1008 |
+
381 380 382 384 381 380 382 383
|
| 1009 |
+
382 384 388 390 382 384 388 389
|
| 1010 |
+
383 382 384 388 384 388 390 392
|
| 1011 |
+
384 388 390 391 385 384 388 390
|
| 1012 |
+
385 384 388 389 386 385 384 388
|
| 1013 |
+
387 385 384 388 388 390 392 394
|
| 1014 |
+
389 388 390 392 389 388 390 391
|
| 1015 |
+
390 392 394 396 390 392 394 395
|
| 1016 |
+
391 390 392 394 392 394 396 398
|
| 1017 |
+
392 394 396 397 393 392 394 396
|
| 1018 |
+
393 392 394 395 394 396 398 400
|
| 1019 |
+
395 394 396 398 395 394 396 397
|
| 1020 |
+
396 398 400 402 396 398 400 401
|
| 1021 |
+
397 396 398 400 398 400 402 404
|
| 1022 |
+
398 400 402 403 399 398 400 402
|
| 1023 |
+
399 398 400 401 400 402 404 406
|
| 1024 |
+
401 400 402 404 401 400 402 403
|
| 1025 |
+
402 404 406 407 403 402 404 406
|
| 1026 |
+
405 404 406 407
|
| 1027 |
+
|
| 1028 |
+
192 !NIMPHI: impropers
|
| 1029 |
+
3 1 5 4 5 3 7 6
|
| 1030 |
+
7 5 9 8 9 7 11 10
|
| 1031 |
+
11 9 13 12 13 11 15 14
|
| 1032 |
+
15 13 17 16 17 15 19 18
|
| 1033 |
+
19 17 21 20 21 19 23 22
|
| 1034 |
+
23 21 25 24 25 23 27 26
|
| 1035 |
+
27 25 31 28 31 27 33 32
|
| 1036 |
+
33 31 35 34 35 33 37 36
|
| 1037 |
+
37 35 39 38 39 37 41 40
|
| 1038 |
+
41 39 43 42 43 41 45 44
|
| 1039 |
+
45 43 47 46 47 45 49 48
|
| 1040 |
+
49 47 51 50 51 49 53 52
|
| 1041 |
+
53 51 55 54 55 53 57 56
|
| 1042 |
+
57 55 59 58 59 57 63 60
|
| 1043 |
+
63 59 65 64 65 63 67 66
|
| 1044 |
+
67 65 69 68 69 67 71 70
|
| 1045 |
+
71 69 73 72 73 71 77 74
|
| 1046 |
+
77 73 79 78 79 77 81 80
|
| 1047 |
+
81 79 83 82 83 81 85 84
|
| 1048 |
+
85 83 87 86 87 85 93 88
|
| 1049 |
+
90 91 92 88 90 91 92 89
|
| 1050 |
+
93 87 95 94 95 93 97 96
|
| 1051 |
+
97 95 99 98 99 97 101 100
|
| 1052 |
+
101 99 103 102 103 101 105 104
|
| 1053 |
+
105 103 107 106 107 105 109 108
|
| 1054 |
+
109 107 111 110 111 109 113 112
|
| 1055 |
+
113 111 115 114 115 113 118 116
|
| 1056 |
+
118 115 120 119 120 118 121 122
|
| 1057 |
+
121 120 123 122 123 121 125 124
|
| 1058 |
+
125 123 127 126 127 125 129 128
|
| 1059 |
+
129 127 131 130 131 129 133 132
|
| 1060 |
+
133 131 135 134 135 133 137 136
|
| 1061 |
+
137 135 139 138 139 137 141 140
|
| 1062 |
+
141 139 143 142 143 141 145 144
|
| 1063 |
+
145 143 147 146 147 145 149 148
|
| 1064 |
+
149 147 151 150 151 149 153 152
|
| 1065 |
+
153 151 155 154 155 153 157 156
|
| 1066 |
+
157 155 159 158 159 157 161 160
|
| 1067 |
+
161 159 163 162 163 161 165 164
|
| 1068 |
+
165 163 167 166 167 165 169 168
|
| 1069 |
+
169 167 171 170 171 169 173 172
|
| 1070 |
+
173 171 175 174 175 173 178 176
|
| 1071 |
+
178 175 180 179 180 178 182 181
|
| 1072 |
+
182 180 184 183 184 182 186 185
|
| 1073 |
+
186 184 188 187 188 186 190 189
|
| 1074 |
+
190 188 192 191 192 190 194 193
|
| 1075 |
+
194 192 198 195 198 194 200 199
|
| 1076 |
+
200 198 202 201 202 200 204 203
|
| 1077 |
+
204 202 206 205 206 204 208 207
|
| 1078 |
+
208 206 211 209 211 208 213 212
|
| 1079 |
+
213 211 215 214 215 213 217 216
|
| 1080 |
+
217 215 219 218 219 217 221 220
|
| 1081 |
+
221 219 223 222 223 221 225 224
|
| 1082 |
+
225 223 227 226 227 225 229 228
|
| 1083 |
+
229 227 231 230 231 229 233 232
|
| 1084 |
+
233 231 235 234 235 233 237 236
|
| 1085 |
+
237 235 239 238 239 237 241 240
|
| 1086 |
+
241 239 243 242 243 241 245 244
|
| 1087 |
+
245 243 248 246 248 245 250 249
|
| 1088 |
+
250 248 252 251 252 250 254 253
|
| 1089 |
+
254 252 256 255 256 254 258 257
|
| 1090 |
+
258 256 260 259 260 258 262 261
|
| 1091 |
+
262 260 264 263 264 262 266 265
|
| 1092 |
+
266 264 268 267 268 266 270 269
|
| 1093 |
+
270 268 273 271 273 270 275 274
|
| 1094 |
+
275 273 277 276 277 275 279 278
|
| 1095 |
+
279 277 281 280 281 279 283 282
|
| 1096 |
+
283 281 285 284 285 283 287 286
|
| 1097 |
+
287 285 289 288 289 287 291 290
|
| 1098 |
+
291 289 293 292 293 291 295 294
|
| 1099 |
+
295 293 298 296 298 295 300 299
|
| 1100 |
+
300 298 302 301 302 300 304 303
|
| 1101 |
+
304 302 306 305 306 304 308 307
|
| 1102 |
+
308 306 311 309 311 308 313 312
|
| 1103 |
+
313 311 315 314 315 313 318 316
|
| 1104 |
+
318 315 320 319 320 318 322 321
|
| 1105 |
+
322 320 324 323 324 322 326 325
|
| 1106 |
+
326 324 328 327 328 326 330 329
|
| 1107 |
+
330 328 332 331 332 330 334 333
|
| 1108 |
+
334 332 336 335 336 334 338 337
|
| 1109 |
+
338 336 340 339 340 338 342 341
|
| 1110 |
+
342 340 344 343 344 342 346 345
|
| 1111 |
+
346 344 349 347 349 346 351 350
|
| 1112 |
+
351 349 353 352 353 351 355 354
|
| 1113 |
+
355 353 357 356 357 355 359 358
|
| 1114 |
+
359 357 362 360 362 359 364 363
|
| 1115 |
+
364 362 365 366 365 364 367 366
|
| 1116 |
+
367 365 369 368 369 367 371 370
|
| 1117 |
+
371 369 373 372 373 371 375 374
|
| 1118 |
+
375 373 377 376 377 375 380 378
|
| 1119 |
+
380 377 382 381 382 380 384 383
|
| 1120 |
+
384 382 388 385 388 384 390 389
|
| 1121 |
+
390 388 392 391 392 390 394 393
|
| 1122 |
+
394 392 396 395 396 394 398 397
|
| 1123 |
+
398 396 400 399 400 398 402 401
|
| 1124 |
+
402 400 404 403 404 402 406 405
|
| 1125 |
+
|
| 1126 |
+
0 !NDON: donors
|
| 1127 |
+
|
| 1128 |
+
|
| 1129 |
+
0 !NACC: acceptors
|
| 1130 |
+
|
| 1131 |
+
|
| 1132 |
+
0 !NNB
|
| 1133 |
+
|
| 1134 |
+
0 0 0 0 0 0 0 0
|
| 1135 |
+
0 0 0 0 0 0 0 0
|
| 1136 |
+
0 0 0 0 0 0 0 0
|
| 1137 |
+
0 0 0 0 0 0 0 0
|
| 1138 |
+
0 0 0 0 0 0 0 0
|
| 1139 |
+
0 0 0 0 0 0 0 0
|
| 1140 |
+
0 0 0 0 0 0 0 0
|
| 1141 |
+
0 0 0 0 0 0 0 0
|
| 1142 |
+
0 0 0 0 0 0 0 0
|
| 1143 |
+
0 0 0 0 0 0 0 0
|
| 1144 |
+
0 0 0 0 0 0 0 0
|
| 1145 |
+
0 0 0 0 0 0 0 0
|
| 1146 |
+
0 0 0 0 0 0 0 0
|
| 1147 |
+
0 0 0 0 0 0 0 0
|
| 1148 |
+
0 0 0 0 0 0 0 0
|
| 1149 |
+
0 0 0 0 0 0 0 0
|
| 1150 |
+
0 0 0 0 0 0 0 0
|
| 1151 |
+
0 0 0 0 0 0 0 0
|
| 1152 |
+
0 0 0 0 0 0 0 0
|
| 1153 |
+
0 0 0 0 0 0 0 0
|
| 1154 |
+
0 0 0 0 0 0 0 0
|
| 1155 |
+
0 0 0 0 0 0 0 0
|
| 1156 |
+
0 0 0 0 0 0 0 0
|
| 1157 |
+
0 0 0 0 0 0 0 0
|
| 1158 |
+
0 0 0 0 0 0 0 0
|
| 1159 |
+
0 0 0 0 0 0 0 0
|
| 1160 |
+
0 0 0 0 0 0 0 0
|
| 1161 |
+
0 0 0 0 0 0 0 0
|
| 1162 |
+
0 0 0 0 0 0 0 0
|
| 1163 |
+
0 0 0 0 0 0 0 0
|
| 1164 |
+
0 0 0 0 0 0 0 0
|
| 1165 |
+
0 0 0 0 0 0 0 0
|
| 1166 |
+
0 0 0 0 0 0 0 0
|
| 1167 |
+
0 0 0 0 0 0 0 0
|
| 1168 |
+
0 0 0 0 0 0 0 0
|
| 1169 |
+
0 0 0 0 0 0 0 0
|
| 1170 |
+
0 0 0 0 0 0 0 0
|
| 1171 |
+
0 0 0 0 0 0 0 0
|
| 1172 |
+
0 0 0 0 0 0 0 0
|
| 1173 |
+
0 0 0 0 0 0 0 0
|
| 1174 |
+
0 0 0 0 0 0 0 0
|
| 1175 |
+
0 0 0 0 0 0 0 0
|
| 1176 |
+
0 0 0 0 0 0 0 0
|
| 1177 |
+
0 0 0 0 0 0 0 0
|
| 1178 |
+
0 0 0 0 0 0 0 0
|
| 1179 |
+
0 0 0 0 0 0 0 0
|
| 1180 |
+
0 0 0 0 0 0 0 0
|
| 1181 |
+
0 0 0 0 0 0 0 0
|
| 1182 |
+
0 0 0 0 0 0 0 0
|
| 1183 |
+
0 0 0 0 0 0 0 0
|
| 1184 |
+
0 0 0 0 0 0 0
|
| 1185 |
+
|
| 1186 |
+
1 0 !NGRP
|
| 1187 |
+
0 0 0
|
| 1188 |
+
|
| 1189 |
+
60 !NCRTERM: cross-terms
|
| 1190 |
+
5 7 9 11 7 9 11 13
|
| 1191 |
+
11 13 15 17 13 15 17 19
|
| 1192 |
+
17 19 21 23 19 21 23 25
|
| 1193 |
+
23 25 27 31 25 27 31 33
|
| 1194 |
+
31 33 35 37 33 35 37 39
|
| 1195 |
+
37 39 41 43 39 41 43 45
|
| 1196 |
+
43 45 47 49 45 47 49 51
|
| 1197 |
+
49 51 53 55 51 53 55 57
|
| 1198 |
+
55 57 59 63 57 59 63 65
|
| 1199 |
+
63 65 67 69 65 67 69 71
|
| 1200 |
+
69 71 73 77 71 73 77 79
|
| 1201 |
+
77 79 81 83 79 81 83 85
|
| 1202 |
+
83 85 87 93 85 87 93 95
|
| 1203 |
+
93 95 97 99 95 97 99 101
|
| 1204 |
+
99 101 103 105 101 103 105 107
|
| 1205 |
+
105 107 109 111 107 109 111 113
|
| 1206 |
+
111 113 115 118 113 115 118 120
|
| 1207 |
+
123 125 127 129 125 127 129 131
|
| 1208 |
+
129 131 133 135 131 133 135 137
|
| 1209 |
+
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|
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|
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|
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|
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|
| 1216 |
+
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|
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|
| 1218 |
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|
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+
198 200 202 204 200 202 204 206
|
| 1220 |
+
204 206 208 211 206 208 211 213
|
| 1221 |
+
211 213 215 217 213 215 217 219
|
| 1222 |
+
217 219 221 223 219 221 223 225
|
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|
| 1224 |
+
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|
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|
| 1226 |
+
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|
| 1227 |
+
248 250 252 254 250 252 254 256
|
| 1228 |
+
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|
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|
| 1230 |
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|
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|
| 1232 |
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|
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|
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|
| 1235 |
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298 300 302 304 300 302 304 306
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+
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|
| 1237 |
+
311 313 315 318 313 315 318 320
|
| 1238 |
+
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|
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|
| 1240 |
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|
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|
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|
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@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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Binary file (13.6 kB). View file
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@@ -0,0 +1,700 @@
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
225 !NATOM
|
| 10 |
+
1 P000 1 MET N NH1 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 MET H H 0.000000 25.0080 0
|
| 12 |
+
3 P000 1 MET CA C1E 0.000000 23.0190 0
|
| 13 |
+
4 P000 1 MET CB A5M 0.000000 75.1490 0
|
| 14 |
+
5 P000 1 MET C C 0.000000 22.0110 0
|
| 15 |
+
6 P000 1 MET O O 0.000000 25.9990 0
|
| 16 |
+
7 P000 2 ASP N NH1 0.000000 24.0070 0
|
| 17 |
+
8 P000 2 ASP H H 0.000000 25.0080 0
|
| 18 |
+
9 P000 2 ASP CA C1E 0.000000 23.0190 0
|
| 19 |
+
10 P000 2 ASP CB QAD -1.000000 58.0360 0
|
| 20 |
+
11 P000 2 ASP C C 0.000000 22.0110 0
|
| 21 |
+
12 P000 2 ASP O O 0.000000 25.9990 0
|
| 22 |
+
13 P000 3 ALA N NH1 0.000000 24.0070 0
|
| 23 |
+
14 P000 3 ALA H H 0.000000 25.0080 0
|
| 24 |
+
15 P000 3 ALA CA C1E 0.000000 23.0190 0
|
| 25 |
+
16 P000 3 ALA CB C3E 0.000000 25.0350 0
|
| 26 |
+
17 P000 3 ALA C C 0.000000 22.0110 0
|
| 27 |
+
18 P000 3 ALA O O 0.000000 25.9990 0
|
| 28 |
+
19 P000 4 GLN N NH1 0.000000 24.0070 0
|
| 29 |
+
20 P000 4 GLN H H 0.000000 25.0080 0
|
| 30 |
+
21 P000 4 GLN CA C1E 0.000000 23.0190 0
|
| 31 |
+
22 P000 4 GLN CB P4Q 0.000000 72.0870 0
|
| 32 |
+
23 P000 4 GLN C C 0.000000 22.0110 0
|
| 33 |
+
24 P000 4 GLN O O 0.000000 25.9990 0
|
| 34 |
+
25 P000 5 THR N NH1 0.000000 24.0070 0
|
| 35 |
+
26 P000 5 THR H H 0.000000 25.0080 0
|
| 36 |
+
27 P000 5 THR CA C1E 0.000000 23.0190 0
|
| 37 |
+
28 P000 5 THR CB P1T 0.000000 45.0610 0
|
| 38 |
+
29 P000 5 THR C C 0.000000 22.0110 0
|
| 39 |
+
30 P000 5 THR O O 0.000000 25.9990 0
|
| 40 |
+
31 P000 6 ARG N NH1 0.000000 24.0070 0
|
| 41 |
+
32 P000 6 ARG H H 0.000000 25.0080 0
|
| 42 |
+
33 P000 6 ARG CA C1E 0.000000 23.0190 0
|
| 43 |
+
34 P000 6 ARG CB A3R 0.000000 42.0810 0
|
| 44 |
+
35 P000 6 ARG CC QDR 1.000000 59.0720 0
|
| 45 |
+
36 P000 6 ARG C C 0.000000 22.0110 0
|
| 46 |
+
37 P000 6 ARG O O 0.000000 25.9990 0
|
| 47 |
+
38 P000 7 ARG N NH1 0.000000 24.0070 0
|
| 48 |
+
39 P000 7 ARG H H 0.000000 25.0080 0
|
| 49 |
+
40 P000 7 ARG CA C1E 0.000000 23.0190 0
|
| 50 |
+
41 P000 7 ARG CB A3R 0.000000 42.0810 0
|
| 51 |
+
42 P000 7 ARG CC QDR 1.000000 59.0720 0
|
| 52 |
+
43 P000 7 ARG C C 0.000000 22.0110 0
|
| 53 |
+
44 P000 7 ARG O O 0.000000 25.9990 0
|
| 54 |
+
45 P000 8 ARG N NH1 0.000000 24.0070 0
|
| 55 |
+
46 P000 8 ARG H H 0.000000 25.0080 0
|
| 56 |
+
47 P000 8 ARG CA C1E 0.000000 23.0190 0
|
| 57 |
+
48 P000 8 ARG CB A3R 0.000000 42.0810 0
|
| 58 |
+
49 P000 8 ARG CC QDR 1.000000 59.0720 0
|
| 59 |
+
50 P000 8 ARG C C 0.000000 22.0110 0
|
| 60 |
+
51 P000 8 ARG O O 0.000000 25.9990 0
|
| 61 |
+
52 P000 9 GLU N NH1 0.000000 24.0070 0
|
| 62 |
+
53 P000 9 GLU H H 0.000000 25.0080 0
|
| 63 |
+
54 P000 9 GLU CA C1E 0.000000 23.0190 0
|
| 64 |
+
55 P000 9 GLU CB QAE -1.000000 72.0630 0
|
| 65 |
+
56 P000 9 GLU C C 0.000000 22.0110 0
|
| 66 |
+
57 P000 9 GLU O O 0.000000 25.9990 0
|
| 67 |
+
58 P000 10 ARG N NH1 0.000000 24.0070 0
|
| 68 |
+
59 P000 10 ARG H H 0.000000 25.0080 0
|
| 69 |
+
60 P000 10 ARG CA C1E 0.000000 23.0190 0
|
| 70 |
+
61 P000 10 ARG CB A3R 0.000000 42.0810 0
|
| 71 |
+
62 P000 10 ARG CC QDR 1.000000 59.0720 0
|
| 72 |
+
63 P000 10 ARG C C 0.000000 22.0110 0
|
| 73 |
+
64 P000 10 ARG O O 0.000000 25.9990 0
|
| 74 |
+
65 P000 11 ARG N NH1 0.000000 24.0070 0
|
| 75 |
+
66 P000 11 ARG H H 0.000000 25.0080 0
|
| 76 |
+
67 P000 11 ARG CA C1E 0.000000 23.0190 0
|
| 77 |
+
68 P000 11 ARG CB A3R 0.000000 42.0810 0
|
| 78 |
+
69 P000 11 ARG CC QDR 1.000000 59.0720 0
|
| 79 |
+
70 P000 11 ARG C C 0.000000 22.0110 0
|
| 80 |
+
71 P000 11 ARG O O 0.000000 25.9990 0
|
| 81 |
+
72 P000 12 ALA N NH1 0.000000 24.0070 0
|
| 82 |
+
73 P000 12 ALA H H 0.000000 25.0080 0
|
| 83 |
+
74 P000 12 ALA CA C1E 0.000000 23.0190 0
|
| 84 |
+
75 P000 12 ALA CB C3E 0.000000 25.0350 0
|
| 85 |
+
76 P000 12 ALA C C 0.000000 22.0110 0
|
| 86 |
+
77 P000 12 ALA O O 0.000000 25.9990 0
|
| 87 |
+
78 P000 13 GLU N NH1 0.000000 24.0070 0
|
| 88 |
+
79 P000 13 GLU H H 0.000000 25.0080 0
|
| 89 |
+
80 P000 13 GLU CA C1E 0.000000 23.0190 0
|
| 90 |
+
81 P000 13 GLU CB QAE -1.000000 72.0630 0
|
| 91 |
+
82 P000 13 GLU C C 0.000000 22.0110 0
|
| 92 |
+
83 P000 13 GLU O O 0.000000 25.9990 0
|
| 93 |
+
84 P000 14 LYS N NH1 0.000000 24.0070 0
|
| 94 |
+
85 P000 14 LYS H H 0.000000 25.0080 0
|
| 95 |
+
86 P000 14 LYS CA C1E 0.000000 23.0190 0
|
| 96 |
+
87 P000 14 LYS CB A3K 0.000000 42.0810 0
|
| 97 |
+
88 P000 14 LYS CC QDK 1.000000 31.0580 0
|
| 98 |
+
89 P000 14 LYS C C 0.000000 22.0110 0
|
| 99 |
+
90 P000 14 LYS O O 0.000000 25.9990 0
|
| 100 |
+
91 P000 15 GLN N NH1 0.000000 24.0070 0
|
| 101 |
+
92 P000 15 GLN H H 0.000000 25.0080 0
|
| 102 |
+
93 P000 15 GLN CA C1E 0.000000 23.0190 0
|
| 103 |
+
94 P000 15 GLN CB P4Q 0.000000 72.0870 0
|
| 104 |
+
95 P000 15 GLN C C 0.000000 22.0110 0
|
| 105 |
+
96 P000 15 GLN O O 0.000000 25.9990 0
|
| 106 |
+
97 P000 16 ALA N NH1 0.000000 24.0070 0
|
| 107 |
+
98 P000 16 ALA H H 0.000000 25.0080 0
|
| 108 |
+
99 P000 16 ALA CA C1E 0.000000 23.0190 0
|
| 109 |
+
100 P000 16 ALA CB C3E 0.000000 25.0350 0
|
| 110 |
+
101 P000 16 ALA C C 0.000000 22.0110 0
|
| 111 |
+
102 P000 16 ALA O O 0.000000 25.9990 0
|
| 112 |
+
103 P000 17 GLN N NH1 0.000000 24.0070 0
|
| 113 |
+
104 P000 17 GLN H H 0.000000 25.0080 0
|
| 114 |
+
105 P000 17 GLN CA C1E 0.000000 23.0190 0
|
| 115 |
+
106 P000 17 GLN CB P4Q 0.000000 72.0870 0
|
| 116 |
+
107 P000 17 GLN C C 0.000000 22.0110 0
|
| 117 |
+
108 P000 17 GLN O O 0.000000 25.9990 0
|
| 118 |
+
109 P000 18 TRP N NH1 0.000000 24.0070 0
|
| 119 |
+
110 P000 18 TRP H H 0.000000 25.0080 0
|
| 120 |
+
111 P000 18 TRP CA C1E 0.000000 23.0190 0
|
| 121 |
+
112 P000 18 TRP CB A1W 0.000000 26.0380 0
|
| 122 |
+
113 P000 18 TRP CC P1W 0.000000 28.0340 0
|
| 123 |
+
114 P000 18 TRP CD A2W 0.000000 24.0220 0
|
| 124 |
+
115 P000 18 TRP CE A3W 0.000000 26.0380 0
|
| 125 |
+
116 P000 18 TRP CF A4W 0.000000 26.0380 0
|
| 126 |
+
117 P000 18 TRP C C 0.000000 22.0110 0
|
| 127 |
+
118 P000 18 TRP O O 0.000000 25.9990 0
|
| 128 |
+
119 P000 19 LYS N NH1 0.000000 24.0070 0
|
| 129 |
+
120 P000 19 LYS H H 0.000000 25.0080 0
|
| 130 |
+
121 P000 19 LYS CA C1E 0.000000 23.0190 0
|
| 131 |
+
122 P000 19 LYS CB A3K 0.000000 42.0810 0
|
| 132 |
+
123 P000 19 LYS CC QDK 1.000000 31.0580 0
|
| 133 |
+
124 P000 19 LYS C C 0.000000 22.0110 0
|
| 134 |
+
125 P000 19 LYS O O 0.000000 25.9990 0
|
| 135 |
+
126 P000 20 ALA N NH1 0.000000 24.0070 0
|
| 136 |
+
127 P000 20 ALA H H 0.000000 25.0080 0
|
| 137 |
+
128 P000 20 ALA CA C1E 0.000000 23.0190 0
|
| 138 |
+
129 P000 20 ALA CB C3E 0.000000 25.0350 0
|
| 139 |
+
130 P000 20 ALA C C 0.000000 22.0110 0
|
| 140 |
+
131 P000 20 ALA O O 0.000000 25.9990 0
|
| 141 |
+
132 P000 21 ALA N NH1 0.000000 24.0070 0
|
| 142 |
+
133 P000 21 ALA H H 0.000000 25.0080 0
|
| 143 |
+
134 P000 21 ALA CA C1E 0.000000 23.0190 0
|
| 144 |
+
135 P000 21 ALA CB C3E 0.000000 25.0350 0
|
| 145 |
+
136 P000 21 ALA C C 0.000000 22.0110 0
|
| 146 |
+
137 P000 21 ALA O O 0.000000 25.9990 0
|
| 147 |
+
138 P000 22 ASN N NH1 0.000000 24.0070 0
|
| 148 |
+
139 P000 22 ASN H H 0.000000 25.0080 0
|
| 149 |
+
140 P000 22 ASN CA C1E 0.000000 23.0190 0
|
| 150 |
+
141 P000 22 ASN CB P5N 0.000000 58.0600 0
|
| 151 |
+
142 P000 22 ASN C C 0.000000 22.0110 0
|
| 152 |
+
143 P000 22 ASN O O 0.000000 25.9990 0
|
| 153 |
+
144 P000 23 PRO N N 0.000000 24.0070 0
|
| 154 |
+
145 P000 23 PRO CA C1E 0.000000 23.0190 0
|
| 155 |
+
146 P000 23 PRO CB A2P 0.000000 42.0810 0
|
| 156 |
+
147 P000 23 PRO C C 0.000000 22.0110 0
|
| 157 |
+
148 P000 23 PRO O O 0.000000 25.9990 0
|
| 158 |
+
149 P000 24 LEU N NH1 0.000000 24.0070 0
|
| 159 |
+
150 P000 24 LEU H H 0.000000 25.0080 0
|
| 160 |
+
151 P000 24 LEU CA C1E 0.000000 23.0190 0
|
| 161 |
+
152 P000 24 LEU CB A1L 0.000000 57.1160 0
|
| 162 |
+
153 P000 24 LEU C C 0.000000 22.0110 0
|
| 163 |
+
154 P000 24 LEU O O 0.000000 25.9990 0
|
| 164 |
+
155 P000 25 LEU N NH1 0.000000 24.0070 0
|
| 165 |
+
156 P000 25 LEU H H 0.000000 25.0080 0
|
| 166 |
+
157 P000 25 LEU CA C1E 0.000000 23.0190 0
|
| 167 |
+
158 P000 25 LEU CB A1L 0.000000 57.1160 0
|
| 168 |
+
159 P000 25 LEU C C 0.000000 22.0110 0
|
| 169 |
+
160 P000 25 LEU O O 0.000000 25.9990 0
|
| 170 |
+
161 P000 26 VAL N NH1 0.000000 24.0070 0
|
| 171 |
+
162 P000 26 VAL H H 0.000000 25.0080 0
|
| 172 |
+
163 P000 26 VAL CA C1E 0.000000 23.0190 0
|
| 173 |
+
164 P000 26 VAL CB A2V 0.000000 43.0890 0
|
| 174 |
+
165 P000 26 VAL C C 0.000000 22.0110 0
|
| 175 |
+
166 P000 26 VAL O O 0.000000 25.9990 0
|
| 176 |
+
167 P000 27 GLY N NH1 0.000000 24.0070 0
|
| 177 |
+
168 P000 27 GLY H H 0.000000 25.0080 0
|
| 178 |
+
169 P000 27 GLY CA C2E 0.000000 24.0270 0
|
| 179 |
+
170 P000 27 GLY C C 0.000000 22.0110 0
|
| 180 |
+
171 P000 27 GLY O O 0.000000 25.9990 0
|
| 181 |
+
172 P000 28 VAL N NH1 0.000000 24.0070 0
|
| 182 |
+
173 P000 28 VAL H H 0.000000 25.0080 0
|
| 183 |
+
174 P000 28 VAL CA C1E 0.000000 23.0190 0
|
| 184 |
+
175 P000 28 VAL CB A2V 0.000000 43.0890 0
|
| 185 |
+
176 P000 28 VAL C C 0.000000 22.0110 0
|
| 186 |
+
177 P000 28 VAL O O 0.000000 25.9990 0
|
| 187 |
+
178 P000 29 SER N NH1 0.000000 24.0070 0
|
| 188 |
+
179 P000 29 SER H H 0.000000 25.0080 0
|
| 189 |
+
180 P000 29 SER CA C1E 0.000000 23.0190 0
|
| 190 |
+
181 P000 29 SER CB P1S 0.000000 31.0340 0
|
| 191 |
+
182 P000 29 SER C C 0.000000 22.0110 0
|
| 192 |
+
183 P000 29 SER O O 0.000000 25.9990 0
|
| 193 |
+
184 P000 30 ALA N NH1 0.000000 24.0070 0
|
| 194 |
+
185 P000 30 ALA H H 0.000000 25.0080 0
|
| 195 |
+
186 P000 30 ALA CA C1E 0.000000 23.0190 0
|
| 196 |
+
187 P000 30 ALA CB C3E 0.000000 25.0350 0
|
| 197 |
+
188 P000 30 ALA C C 0.000000 22.0110 0
|
| 198 |
+
189 P000 30 ALA O O 0.000000 25.9990 0
|
| 199 |
+
190 P000 31 LYS N NH1 0.000000 24.0070 0
|
| 200 |
+
191 P000 31 LYS H H 0.000000 25.0080 0
|
| 201 |
+
192 P000 31 LYS CA C1E 0.000000 23.0190 0
|
| 202 |
+
193 P000 31 LYS CB A3K 0.000000 42.0810 0
|
| 203 |
+
194 P000 31 LYS CC QDK 1.000000 31.0580 0
|
| 204 |
+
195 P000 31 LYS C C 0.000000 22.0110 0
|
| 205 |
+
196 P000 31 LYS O O 0.000000 25.9990 0
|
| 206 |
+
197 P000 32 PRO N N 0.000000 24.0070 0
|
| 207 |
+
198 P000 32 PRO CA C1E 0.000000 23.0190 0
|
| 208 |
+
199 P000 32 PRO CB A2P 0.000000 42.0810 0
|
| 209 |
+
200 P000 32 PRO C C 0.000000 22.0110 0
|
| 210 |
+
201 P000 32 PRO O O 0.000000 25.9990 0
|
| 211 |
+
202 P000 33 VAL N NH1 0.000000 24.0070 0
|
| 212 |
+
203 P000 33 VAL H H 0.000000 25.0080 0
|
| 213 |
+
204 P000 33 VAL CA C1E 0.000000 23.0190 0
|
| 214 |
+
205 P000 33 VAL CB A2V 0.000000 43.0890 0
|
| 215 |
+
206 P000 33 VAL C C 0.000000 22.0110 0
|
| 216 |
+
207 P000 33 VAL O O 0.000000 25.9990 0
|
| 217 |
+
208 P000 34 ASN N NH1 0.000000 24.0070 0
|
| 218 |
+
209 P000 34 ASN H H 0.000000 25.0080 0
|
| 219 |
+
210 P000 34 ASN CA C1E 0.000000 23.0190 0
|
| 220 |
+
211 P000 34 ASN CB P5N 0.000000 58.0600 0
|
| 221 |
+
212 P000 34 ASN C C 0.000000 22.0110 0
|
| 222 |
+
213 P000 34 ASN O O 0.000000 25.9990 0
|
| 223 |
+
214 P000 35 ARG N NH1 0.000000 24.0070 0
|
| 224 |
+
215 P000 35 ARG H H 0.000000 25.0080 0
|
| 225 |
+
216 P000 35 ARG CA C1E 0.000000 23.0190 0
|
| 226 |
+
217 P000 35 ARG CB A3R 0.000000 42.0810 0
|
| 227 |
+
218 P000 35 ARG CC QDR 1.000000 59.0720 0
|
| 228 |
+
219 P000 35 ARG C C 0.000000 22.0110 0
|
| 229 |
+
220 P000 35 ARG O O 0.000000 25.9990 0
|
| 230 |
+
221 P000 36 PRO N N 0.000000 24.0070 0
|
| 231 |
+
222 P000 36 PRO CA C1E 0.000000 23.0190 0
|
| 232 |
+
223 P000 36 PRO CB A2P 0.000000 42.0810 0
|
| 233 |
+
224 P000 36 PRO C C 0.000000 22.0110 0
|
| 234 |
+
225 P000 36 PRO O O -1.000000 25.9990 0
|
| 235 |
+
|
| 236 |
+
229 !NBOND: bonds
|
| 237 |
+
1 3 1 2 3 5 3 4
|
| 238 |
+
5 7 5 6 7 9 7 8
|
| 239 |
+
9 11 9 10 11 13 11 12
|
| 240 |
+
13 15 13 14 15 17 15 16
|
| 241 |
+
17 19 17 18 19 21 19 20
|
| 242 |
+
21 23 21 22 23 25 23 24
|
| 243 |
+
25 27 25 26 27 29 27 28
|
| 244 |
+
29 31 29 30 31 33 31 32
|
| 245 |
+
33 36 33 34 34 35 36 38
|
| 246 |
+
36 37 38 40 38 39 40 43
|
| 247 |
+
40 41 41 42 43 45 43 44
|
| 248 |
+
45 47 45 46 47 50 47 48
|
| 249 |
+
48 49 50 52 50 51 52 54
|
| 250 |
+
52 53 54 56 54 55 56 58
|
| 251 |
+
56 57 58 60 58 59 60 63
|
| 252 |
+
60 61 61 62 63 65 63 64
|
| 253 |
+
65 67 65 66 67 70 67 68
|
| 254 |
+
68 69 70 72 70 71 72 74
|
| 255 |
+
72 73 74 76 74 75 76 78
|
| 256 |
+
76 77 78 80 78 79 80 82
|
| 257 |
+
80 81 82 84 82 83 84 86
|
| 258 |
+
84 85 86 89 86 87 87 88
|
| 259 |
+
89 91 89 90 91 93 91 92
|
| 260 |
+
93 95 93 94 95 97 95 96
|
| 261 |
+
97 99 97 98 99 101 99 100
|
| 262 |
+
101 103 101 102 103 105 103 104
|
| 263 |
+
105 107 105 106 107 109 107 108
|
| 264 |
+
109 111 109 110 111 117 111 112
|
| 265 |
+
112 113 112 114 113 114 114 115
|
| 266 |
+
114 116 115 116 117 119 117 118
|
| 267 |
+
119 121 119 120 121 124 121 122
|
| 268 |
+
122 123 124 126 124 125 126 128
|
| 269 |
+
126 127 128 130 128 129 130 132
|
| 270 |
+
130 131 132 134 132 133 134 136
|
| 271 |
+
134 135 136 138 136 137 138 140
|
| 272 |
+
138 139 140 142 140 141 142 144
|
| 273 |
+
142 143 144 145 144 146 145 147
|
| 274 |
+
145 146 147 149 147 148 149 151
|
| 275 |
+
149 150 151 153 151 152 153 155
|
| 276 |
+
153 154 155 157 155 156 157 159
|
| 277 |
+
157 158 159 161 159 160 161 163
|
| 278 |
+
161 162 163 165 163 164 165 167
|
| 279 |
+
165 166 167 169 167 168 169 170
|
| 280 |
+
170 172 170 171 172 174 172 173
|
| 281 |
+
174 176 174 175 176 178 176 177
|
| 282 |
+
178 180 178 179 180 182 180 181
|
| 283 |
+
182 184 182 183 184 186 184 185
|
| 284 |
+
186 188 186 187 188 190 188 189
|
| 285 |
+
190 192 190 191 192 195 192 193
|
| 286 |
+
193 194 195 197 195 196 197 198
|
| 287 |
+
197 199 198 200 198 199 200 202
|
| 288 |
+
200 201 202 204 202 203 204 206
|
| 289 |
+
204 205 206 208 206 207 208 210
|
| 290 |
+
208 209 210 212 210 211 212 214
|
| 291 |
+
212 213 214 216 214 215 216 219
|
| 292 |
+
216 217 217 218 219 221 219 220
|
| 293 |
+
221 222 221 223 222 224 222 223
|
| 294 |
+
224 225
|
| 295 |
+
|
| 296 |
+
287 !NTHETA: angles
|
| 297 |
+
1 3 5 2 1 3 3 5 6
|
| 298 |
+
3 5 7 5 7 8 5 7 9
|
| 299 |
+
5 3 4 6 5 7 7 9 11
|
| 300 |
+
8 7 9 9 11 12 9 11 13
|
| 301 |
+
11 13 14 11 13 15 11 9 10
|
| 302 |
+
12 11 13 13 15 17 14 13 15
|
| 303 |
+
15 17 18 15 17 19 17 19 20
|
| 304 |
+
17 19 21 17 15 16 18 17 19
|
| 305 |
+
19 21 23 20 19 21 21 23 24
|
| 306 |
+
21 23 25 23 25 26 23 25 27
|
| 307 |
+
23 21 22 24 23 25 25 27 29
|
| 308 |
+
26 25 27 27 29 30 27 29 31
|
| 309 |
+
29 31 32 29 31 33 29 27 28
|
| 310 |
+
30 29 31 31 33 36 32 31 33
|
| 311 |
+
33 36 37 33 36 38 33 34 35
|
| 312 |
+
36 38 39 36 38 40 36 33 34
|
| 313 |
+
37 36 38 38 40 43 39 38 40
|
| 314 |
+
40 43 44 40 43 45 40 41 42
|
| 315 |
+
43 45 46 43 45 47 43 40 41
|
| 316 |
+
44 43 45 45 47 50 46 45 47
|
| 317 |
+
47 50 51 47 50 52 47 48 49
|
| 318 |
+
50 52 53 50 52 54 50 47 48
|
| 319 |
+
51 50 52 52 54 56 53 52 54
|
| 320 |
+
54 56 57 54 56 58 56 58 59
|
| 321 |
+
56 58 60 56 54 55 57 56 58
|
| 322 |
+
58 60 63 59 58 60 60 63 64
|
| 323 |
+
60 63 65 60 61 62 63 65 66
|
| 324 |
+
63 65 67 63 60 61 64 63 65
|
| 325 |
+
65 67 70 66 65 67 67 70 71
|
| 326 |
+
67 70 72 67 68 69 70 72 73
|
| 327 |
+
70 72 74 70 67 68 71 70 72
|
| 328 |
+
72 74 76 73 72 74 74 76 77
|
| 329 |
+
74 76 78 76 78 79 76 78 80
|
| 330 |
+
76 74 75 77 76 78 78 80 82
|
| 331 |
+
79 78 80 80 82 83 80 82 84
|
| 332 |
+
82 84 85 82 84 86 82 80 81
|
| 333 |
+
83 82 84 84 86 89 85 84 86
|
| 334 |
+
86 89 90 86 89 91 86 87 88
|
| 335 |
+
89 91 92 89 91 93 89 86 87
|
| 336 |
+
90 89 91 91 93 95 92 91 93
|
| 337 |
+
93 95 96 93 95 97 95 97 98
|
| 338 |
+
95 97 99 95 93 94 96 95 97
|
| 339 |
+
97 99 101 98 97 99 99 101 102
|
| 340 |
+
99 101 103 101 103 104 101 103 105
|
| 341 |
+
101 99 100 102 101 103 103 105 107
|
| 342 |
+
104 103 105 105 107 108 105 107 109
|
| 343 |
+
107 109 110 107 109 111 107 105 106
|
| 344 |
+
108 107 109 109 111 117 110 109 111
|
| 345 |
+
111 117 118 111 117 119 111 112 113
|
| 346 |
+
111 112 114 112 114 116 113 114 115
|
| 347 |
+
117 119 120 117 119 121 117 111 112
|
| 348 |
+
118 117 119 119 121 124 120 119 121
|
| 349 |
+
121 124 125 121 124 126 121 122 123
|
| 350 |
+
124 126 127 124 126 128 124 121 122
|
| 351 |
+
125 124 126 126 128 130 127 126 128
|
| 352 |
+
128 130 131 128 130 132 130 132 133
|
| 353 |
+
130 132 134 130 128 129 131 130 132
|
| 354 |
+
132 134 136 133 132 134 134 136 137
|
| 355 |
+
134 136 138 136 138 139 136 138 140
|
| 356 |
+
136 134 135 137 136 138 138 140 142
|
| 357 |
+
139 138 140 140 142 143 140 142 144
|
| 358 |
+
142 144 145 142 140 141 143 142 144
|
| 359 |
+
144 145 147 145 147 148 145 147 149
|
| 360 |
+
147 149 150 147 149 151 148 147 149
|
| 361 |
+
149 151 153 150 149 151 151 153 154
|
| 362 |
+
151 153 155 153 155 156 153 155 157
|
| 363 |
+
153 151 152 154 153 155 155 157 159
|
| 364 |
+
156 155 157 157 159 160 157 159 161
|
| 365 |
+
159 161 162 159 161 163 159 157 158
|
| 366 |
+
160 159 161 161 163 165 162 161 163
|
| 367 |
+
163 165 166 163 165 167 165 167 168
|
| 368 |
+
165 167 169 165 163 164 166 165 167
|
| 369 |
+
167 169 170 168 167 169 169 170 171
|
| 370 |
+
169 170 172 170 172 173 170 172 174
|
| 371 |
+
171 170 172 172 174 176 173 172 174
|
| 372 |
+
174 176 177 174 176 178 176 178 179
|
| 373 |
+
176 178 180 176 174 175 177 176 178
|
| 374 |
+
178 180 182 179 178 180 180 182 183
|
| 375 |
+
180 182 184 182 184 185 182 184 186
|
| 376 |
+
182 180 181 183 182 184 184 186 188
|
| 377 |
+
185 184 186 186 188 189 186 188 190
|
| 378 |
+
188 190 191 188 190 192 188 186 187
|
| 379 |
+
189 188 190 190 192 195 191 190 192
|
| 380 |
+
192 195 196 192 195 197 192 193 194
|
| 381 |
+
195 197 198 195 192 193 196 195 197
|
| 382 |
+
197 198 200 198 200 201 198 200 202
|
| 383 |
+
200 202 203 200 202 204 201 200 202
|
| 384 |
+
202 204 206 203 202 204 204 206 207
|
| 385 |
+
204 206 208 206 208 209 206 208 210
|
| 386 |
+
206 204 205 207 206 208 208 210 212
|
| 387 |
+
209 208 210 210 212 213 210 212 214
|
| 388 |
+
212 214 215 212 214 216 212 210 211
|
| 389 |
+
213 212 214 214 216 219 215 214 216
|
| 390 |
+
216 219 220 216 219 221 216 217 218
|
| 391 |
+
219 221 222 219 216 217 220 219 221
|
| 392 |
+
221 222 224 222 224 225
|
| 393 |
+
|
| 394 |
+
349 !NPHI: dihedrals
|
| 395 |
+
1 3 5 7 1 3 5 6
|
| 396 |
+
2 1 3 5 3 5 7 9
|
| 397 |
+
3 5 7 8 4 3 5 7
|
| 398 |
+
4 3 5 6 5 7 9 11
|
| 399 |
+
6 5 7 9 6 5 7 8
|
| 400 |
+
7 9 11 13 7 9 11 12
|
| 401 |
+
8 7 9 11 9 11 13 15
|
| 402 |
+
9 11 13 14 10 9 11 13
|
| 403 |
+
10 9 11 12 11 13 15 17
|
| 404 |
+
12 11 13 15 12 11 13 14
|
| 405 |
+
13 15 17 19 13 15 17 18
|
| 406 |
+
14 13 15 17 15 17 19 21
|
| 407 |
+
15 17 19 20 16 15 17 19
|
| 408 |
+
16 15 17 18 17 19 21 23
|
| 409 |
+
18 17 19 21 18 17 19 20
|
| 410 |
+
19 21 23 25 19 21 23 24
|
| 411 |
+
20 19 21 23 21 23 25 27
|
| 412 |
+
21 23 25 26 22 21 23 25
|
| 413 |
+
22 21 23 24 23 25 27 29
|
| 414 |
+
24 23 25 27 24 23 25 26
|
| 415 |
+
25 27 29 31 25 27 29 30
|
| 416 |
+
26 25 27 29 27 29 31 33
|
| 417 |
+
27 29 31 32 28 27 29 31
|
| 418 |
+
28 27 29 30 29 31 33 36
|
| 419 |
+
30 29 31 33 30 29 31 32
|
| 420 |
+
31 33 36 38 31 33 36 37
|
| 421 |
+
32 31 33 36 33 36 38 40
|
| 422 |
+
33 36 38 39 34 33 36 38
|
| 423 |
+
34 33 36 37 35 34 33 36
|
| 424 |
+
36 38 40 43 37 36 38 40
|
| 425 |
+
37 36 38 39 38 40 43 45
|
| 426 |
+
38 40 43 44 39 38 40 43
|
| 427 |
+
40 43 45 47 40 43 45 46
|
| 428 |
+
41 40 43 45 41 40 43 44
|
| 429 |
+
42 41 40 43 43 45 47 50
|
| 430 |
+
44 43 45 47 44 43 45 46
|
| 431 |
+
45 47 50 52 45 47 50 51
|
| 432 |
+
46 45 47 50 47 50 52 54
|
| 433 |
+
47 50 52 53 48 47 50 52
|
| 434 |
+
48 47 50 51 49 48 47 50
|
| 435 |
+
50 52 54 56 51 50 52 54
|
| 436 |
+
51 50 52 53 52 54 56 58
|
| 437 |
+
52 54 56 57 53 52 54 56
|
| 438 |
+
54 56 58 60 54 56 58 59
|
| 439 |
+
55 54 56 58 55 54 56 57
|
| 440 |
+
56 58 60 63 57 56 58 60
|
| 441 |
+
57 56 58 59 58 60 63 65
|
| 442 |
+
58 60 63 64 59 58 60 63
|
| 443 |
+
60 63 65 67 60 63 65 66
|
| 444 |
+
61 60 63 65 61 60 63 64
|
| 445 |
+
62 61 60 63 63 65 67 70
|
| 446 |
+
64 63 65 67 64 63 65 66
|
| 447 |
+
65 67 70 72 65 67 70 71
|
| 448 |
+
66 65 67 70 67 70 72 74
|
| 449 |
+
67 70 72 73 68 67 70 72
|
| 450 |
+
68 67 70 71 69 68 67 70
|
| 451 |
+
70 72 74 76 71 70 72 74
|
| 452 |
+
71 70 72 73 72 74 76 78
|
| 453 |
+
72 74 76 77 73 72 74 76
|
| 454 |
+
74 76 78 80 74 76 78 79
|
| 455 |
+
75 74 76 78 75 74 76 77
|
| 456 |
+
76 78 80 82 77 76 78 80
|
| 457 |
+
77 76 78 79 78 80 82 84
|
| 458 |
+
78 80 82 83 79 78 80 82
|
| 459 |
+
80 82 84 86 80 82 84 85
|
| 460 |
+
81 80 82 84 81 80 82 83
|
| 461 |
+
82 84 86 89 83 82 84 86
|
| 462 |
+
83 82 84 85 84 86 89 91
|
| 463 |
+
84 86 89 90 85 84 86 89
|
| 464 |
+
86 89 91 93 86 89 91 92
|
| 465 |
+
87 86 89 91 87 86 89 90
|
| 466 |
+
88 87 86 89 89 91 93 95
|
| 467 |
+
90 89 91 93 90 89 91 92
|
| 468 |
+
91 93 95 97 91 93 95 96
|
| 469 |
+
92 91 93 95 93 95 97 99
|
| 470 |
+
93 95 97 98 94 93 95 97
|
| 471 |
+
94 93 95 96 95 97 99 101
|
| 472 |
+
96 95 97 99 96 95 97 98
|
| 473 |
+
97 99 101 103 97 99 101 102
|
| 474 |
+
98 97 99 101 99 101 103 105
|
| 475 |
+
99 101 103 104 100 99 101 103
|
| 476 |
+
100 99 101 102 101 103 105 107
|
| 477 |
+
102 101 103 105 102 101 103 104
|
| 478 |
+
103 105 107 109 103 105 107 108
|
| 479 |
+
104 103 105 107 105 107 109 111
|
| 480 |
+
105 107 109 110 106 105 107 109
|
| 481 |
+
106 105 107 108 107 109 111 117
|
| 482 |
+
108 107 109 111 108 107 109 110
|
| 483 |
+
109 111 117 119 109 111 117 118
|
| 484 |
+
110 109 111 117 111 117 119 121
|
| 485 |
+
111 117 119 120 111 112 114 116
|
| 486 |
+
112 111 117 119 112 111 117 118
|
| 487 |
+
113 112 111 117 114 112 111 117
|
| 488 |
+
117 119 121 124 118 117 119 121
|
| 489 |
+
118 117 119 120 119 121 124 126
|
| 490 |
+
119 121 124 125 120 119 121 124
|
| 491 |
+
121 124 126 128 121 124 126 127
|
| 492 |
+
122 121 124 126 122 121 124 125
|
| 493 |
+
123 122 121 124 124 126 128 130
|
| 494 |
+
125 124 126 128 125 124 126 127
|
| 495 |
+
126 128 130 132 126 128 130 131
|
| 496 |
+
127 126 128 130 128 130 132 134
|
| 497 |
+
128 130 132 133 129 128 130 132
|
| 498 |
+
129 128 130 131 130 132 134 136
|
| 499 |
+
131 130 132 134 131 130 132 133
|
| 500 |
+
132 134 136 138 132 134 136 137
|
| 501 |
+
133 132 134 136 134 136 138 140
|
| 502 |
+
134 136 138 139 135 134 136 138
|
| 503 |
+
135 134 136 137 136 138 140 142
|
| 504 |
+
137 136 138 140 137 136 138 139
|
| 505 |
+
138 140 142 144 138 140 142 143
|
| 506 |
+
139 138 140 142 140 142 144 145
|
| 507 |
+
141 140 142 144 141 140 142 143
|
| 508 |
+
142 144 145 147 143 142 144 145
|
| 509 |
+
144 145 147 149 144 145 147 148
|
| 510 |
+
145 147 149 151 145 147 149 150
|
| 511 |
+
147 149 151 153 148 147 149 151
|
| 512 |
+
148 147 149 150 149 151 153 155
|
| 513 |
+
149 151 153 154 150 149 151 153
|
| 514 |
+
151 153 155 157 151 153 155 156
|
| 515 |
+
152 151 153 155 152 151 153 154
|
| 516 |
+
153 155 157 159 154 153 155 157
|
| 517 |
+
154 153 155 156 155 157 159 161
|
| 518 |
+
155 157 159 160 156 155 157 159
|
| 519 |
+
157 159 161 163 157 159 161 162
|
| 520 |
+
158 157 159 161 158 157 159 160
|
| 521 |
+
159 161 163 165 160 159 161 163
|
| 522 |
+
160 159 161 162 161 163 165 167
|
| 523 |
+
161 163 165 166 162 161 163 165
|
| 524 |
+
163 165 167 169 163 165 167 168
|
| 525 |
+
164 163 165 167 164 163 165 166
|
| 526 |
+
165 167 169 170 166 165 167 169
|
| 527 |
+
166 165 167 168 167 169 170 172
|
| 528 |
+
167 169 170 171 168 167 169 170
|
| 529 |
+
169 170 172 174 169 170 172 173
|
| 530 |
+
170 172 174 176 171 170 172 174
|
| 531 |
+
171 170 172 173 172 174 176 178
|
| 532 |
+
172 174 176 177 173 172 174 176
|
| 533 |
+
174 176 178 180 174 176 178 179
|
| 534 |
+
175 174 176 178 175 174 176 177
|
| 535 |
+
176 178 180 182 177 176 178 180
|
| 536 |
+
177 176 178 179 178 180 182 184
|
| 537 |
+
178 180 182 183 179 178 180 182
|
| 538 |
+
180 182 184 186 180 182 184 185
|
| 539 |
+
181 180 182 184 181 180 182 183
|
| 540 |
+
182 184 186 188 183 182 184 186
|
| 541 |
+
183 182 184 185 184 186 188 190
|
| 542 |
+
184 186 188 189 185 184 186 188
|
| 543 |
+
186 188 190 192 186 188 190 191
|
| 544 |
+
187 186 188 190 187 186 188 189
|
| 545 |
+
188 190 192 195 189 188 190 192
|
| 546 |
+
189 188 190 191 190 192 195 197
|
| 547 |
+
190 192 195 196 191 190 192 195
|
| 548 |
+
192 195 197 198 193 192 195 197
|
| 549 |
+
193 192 195 196 194 193 192 195
|
| 550 |
+
195 197 198 200 196 195 197 198
|
| 551 |
+
197 198 200 202 197 198 200 201
|
| 552 |
+
198 200 202 204 198 200 202 203
|
| 553 |
+
200 202 204 206 201 200 202 204
|
| 554 |
+
201 200 202 203 202 204 206 208
|
| 555 |
+
202 204 206 207 203 202 204 206
|
| 556 |
+
204 206 208 210 204 206 208 209
|
| 557 |
+
205 204 206 208 205 204 206 207
|
| 558 |
+
206 208 210 212 207 206 208 210
|
| 559 |
+
207 206 208 209 208 210 212 214
|
| 560 |
+
208 210 212 213 209 208 210 212
|
| 561 |
+
210 212 214 216 210 212 214 215
|
| 562 |
+
211 210 212 214 211 210 212 213
|
| 563 |
+
212 214 216 219 213 212 214 216
|
| 564 |
+
213 212 214 215 214 216 219 221
|
| 565 |
+
214 216 219 220 215 214 216 219
|
| 566 |
+
216 219 221 222 217 216 219 221
|
| 567 |
+
217 216 219 220 218 217 216 219
|
| 568 |
+
219 221 222 224 220 219 221 222
|
| 569 |
+
221 222 224 225
|
| 570 |
+
|
| 571 |
+
107 !NIMPHI: impropers
|
| 572 |
+
3 1 5 4 5 3 7 6
|
| 573 |
+
7 5 9 8 9 7 11 10
|
| 574 |
+
11 9 13 12 13 11 15 14
|
| 575 |
+
15 13 17 16 17 15 19 18
|
| 576 |
+
19 17 21 20 21 19 23 22
|
| 577 |
+
23 21 25 24 25 23 27 26
|
| 578 |
+
27 25 29 28 29 27 31 30
|
| 579 |
+
31 29 33 32 33 31 36 34
|
| 580 |
+
36 33 38 37 38 36 40 39
|
| 581 |
+
40 38 43 41 43 40 45 44
|
| 582 |
+
45 43 47 46 47 45 50 48
|
| 583 |
+
50 47 52 51 52 50 54 53
|
| 584 |
+
54 52 56 55 56 54 58 57
|
| 585 |
+
58 56 60 59 60 58 63 61
|
| 586 |
+
63 60 65 64 65 63 67 66
|
| 587 |
+
67 65 70 68 70 67 72 71
|
| 588 |
+
72 70 74 73 74 72 76 75
|
| 589 |
+
76 74 78 77 78 76 80 79
|
| 590 |
+
80 78 82 81 82 80 84 83
|
| 591 |
+
84 82 86 85 86 84 89 87
|
| 592 |
+
89 86 91 90 91 89 93 92
|
| 593 |
+
93 91 95 94 95 93 97 96
|
| 594 |
+
97 95 99 98 99 97 101 100
|
| 595 |
+
101 99 103 102 103 101 105 104
|
| 596 |
+
105 103 107 106 107 105 109 108
|
| 597 |
+
109 107 111 110 111 109 117 112
|
| 598 |
+
114 115 116 112 114 115 116 113
|
| 599 |
+
117 111 119 118 119 117 121 120
|
| 600 |
+
121 119 124 122 124 121 126 125
|
| 601 |
+
126 124 128 127 128 126 130 129
|
| 602 |
+
130 128 132 131 132 130 134 133
|
| 603 |
+
134 132 136 135 136 134 138 137
|
| 604 |
+
138 136 140 139 140 138 142 141
|
| 605 |
+
142 140 144 143 144 142 145 146
|
| 606 |
+
145 144 147 146 147 145 149 148
|
| 607 |
+
149 147 151 150 151 149 153 152
|
| 608 |
+
153 151 155 154 155 153 157 156
|
| 609 |
+
157 155 159 158 159 157 161 160
|
| 610 |
+
161 159 163 162 163 161 165 164
|
| 611 |
+
165 163 167 166 167 165 169 168
|
| 612 |
+
170 169 172 171 172 170 174 173
|
| 613 |
+
174 172 176 175 176 174 178 177
|
| 614 |
+
178 176 180 179 180 178 182 181
|
| 615 |
+
182 180 184 183 184 182 186 185
|
| 616 |
+
186 184 188 187 188 186 190 189
|
| 617 |
+
190 188 192 191 192 190 195 193
|
| 618 |
+
195 192 197 196 197 195 198 199
|
| 619 |
+
198 197 200 199 200 198 202 201
|
| 620 |
+
202 200 204 203 204 202 206 205
|
| 621 |
+
206 204 208 207 208 206 210 209
|
| 622 |
+
210 208 212 211 212 210 214 213
|
| 623 |
+
214 212 216 215 216 214 219 217
|
| 624 |
+
219 216 221 220 221 219 222 223
|
| 625 |
+
222 221 224 223
|
| 626 |
+
|
| 627 |
+
0 !NDON: donors
|
| 628 |
+
|
| 629 |
+
|
| 630 |
+
0 !NACC: acceptors
|
| 631 |
+
|
| 632 |
+
|
| 633 |
+
0 !NNB
|
| 634 |
+
|
| 635 |
+
0 0 0 0 0 0 0 0
|
| 636 |
+
0 0 0 0 0 0 0 0
|
| 637 |
+
0 0 0 0 0 0 0 0
|
| 638 |
+
0 0 0 0 0 0 0 0
|
| 639 |
+
0 0 0 0 0 0 0 0
|
| 640 |
+
0 0 0 0 0 0 0 0
|
| 641 |
+
0 0 0 0 0 0 0 0
|
| 642 |
+
0 0 0 0 0 0 0 0
|
| 643 |
+
0 0 0 0 0 0 0 0
|
| 644 |
+
0 0 0 0 0 0 0 0
|
| 645 |
+
0 0 0 0 0 0 0 0
|
| 646 |
+
0 0 0 0 0 0 0 0
|
| 647 |
+
0 0 0 0 0 0 0 0
|
| 648 |
+
0 0 0 0 0 0 0 0
|
| 649 |
+
0 0 0 0 0 0 0 0
|
| 650 |
+
0 0 0 0 0 0 0 0
|
| 651 |
+
0 0 0 0 0 0 0 0
|
| 652 |
+
0 0 0 0 0 0 0 0
|
| 653 |
+
0 0 0 0 0 0 0 0
|
| 654 |
+
0 0 0 0 0 0 0 0
|
| 655 |
+
0 0 0 0 0 0 0 0
|
| 656 |
+
0 0 0 0 0 0 0 0
|
| 657 |
+
0 0 0 0 0 0 0 0
|
| 658 |
+
0 0 0 0 0 0 0 0
|
| 659 |
+
0 0 0 0 0 0 0 0
|
| 660 |
+
0 0 0 0 0 0 0 0
|
| 661 |
+
0 0 0 0 0 0 0 0
|
| 662 |
+
0 0 0 0 0 0 0 0
|
| 663 |
+
0
|
| 664 |
+
|
| 665 |
+
1 0 !NGRP
|
| 666 |
+
0 0 0
|
| 667 |
+
|
| 668 |
+
31 !NCRTERM: cross-terms
|
| 669 |
+
5 7 9 11 7 9 11 13
|
| 670 |
+
11 13 15 17 13 15 17 19
|
| 671 |
+
17 19 21 23 19 21 23 25
|
| 672 |
+
23 25 27 29 25 27 29 31
|
| 673 |
+
29 31 33 36 31 33 36 38
|
| 674 |
+
36 38 40 43 38 40 43 45
|
| 675 |
+
43 45 47 50 45 47 50 52
|
| 676 |
+
50 52 54 56 52 54 56 58
|
| 677 |
+
56 58 60 63 58 60 63 65
|
| 678 |
+
63 65 67 70 65 67 70 72
|
| 679 |
+
70 72 74 76 72 74 76 78
|
| 680 |
+
76 78 80 82 78 80 82 84
|
| 681 |
+
82 84 86 89 84 86 89 91
|
| 682 |
+
89 91 93 95 91 93 95 97
|
| 683 |
+
95 97 99 101 97 99 101 103
|
| 684 |
+
101 103 105 107 103 105 107 109
|
| 685 |
+
107 109 111 117 109 111 117 119
|
| 686 |
+
117 119 121 124 119 121 124 126
|
| 687 |
+
124 126 128 130 126 128 130 132
|
| 688 |
+
130 132 134 136 132 134 136 138
|
| 689 |
+
136 138 140 142 138 140 142 144
|
| 690 |
+
147 149 151 153 149 151 153 155
|
| 691 |
+
153 155 157 159 155 157 159 161
|
| 692 |
+
159 161 163 165 161 163 165 167
|
| 693 |
+
170 172 174 176 172 174 176 178
|
| 694 |
+
176 178 180 182 178 180 182 184
|
| 695 |
+
182 184 186 188 184 186 188 190
|
| 696 |
+
188 190 192 195 190 192 195 197
|
| 697 |
+
200 202 204 206 202 204 206 208
|
| 698 |
+
206 208 210 212 208 210 212 214
|
| 699 |
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212 214 216 219 214 216 219 221
|
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|
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ADDED
|
@@ -0,0 +1,3 @@
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ADDED
|
@@ -0,0 +1,1347 @@
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
447 !NATOM
|
| 10 |
+
1 P000 1 ALA N NH1 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 ALA H H 0.000000 25.0080 0
|
| 12 |
+
3 P000 1 ALA CA C1E 0.000000 23.0190 0
|
| 13 |
+
4 P000 1 ALA CB C3E 0.000000 25.0350 0
|
| 14 |
+
5 P000 1 ALA C C 0.000000 22.0110 0
|
| 15 |
+
6 P000 1 ALA O O 0.000000 25.9990 0
|
| 16 |
+
7 P000 2 GLU N NH1 0.000000 24.0070 0
|
| 17 |
+
8 P000 2 GLU H H 0.000000 25.0080 0
|
| 18 |
+
9 P000 2 GLU CA C1E 0.000000 23.0190 0
|
| 19 |
+
10 P000 2 GLU CB QAE -1.000000 72.0630 0
|
| 20 |
+
11 P000 2 GLU C C 0.000000 22.0110 0
|
| 21 |
+
12 P000 2 GLU O O 0.000000 25.9990 0
|
| 22 |
+
13 P000 3 ALA N NH1 0.000000 24.0070 0
|
| 23 |
+
14 P000 3 ALA H H 0.000000 25.0080 0
|
| 24 |
+
15 P000 3 ALA CA C1E 0.000000 23.0190 0
|
| 25 |
+
16 P000 3 ALA CB C3E 0.000000 25.0350 0
|
| 26 |
+
17 P000 3 ALA C C 0.000000 22.0110 0
|
| 27 |
+
18 P000 3 ALA O O 0.000000 25.9990 0
|
| 28 |
+
19 P000 4 VAL N NH1 0.000000 24.0070 0
|
| 29 |
+
20 P000 4 VAL H H 0.000000 25.0080 0
|
| 30 |
+
21 P000 4 VAL CA C1E 0.000000 23.0190 0
|
| 31 |
+
22 P000 4 VAL CB A2V 0.000000 43.0890 0
|
| 32 |
+
23 P000 4 VAL C C 0.000000 22.0110 0
|
| 33 |
+
24 P000 4 VAL O O 0.000000 25.9990 0
|
| 34 |
+
25 P000 5 GLY N NH1 0.000000 24.0070 0
|
| 35 |
+
26 P000 5 GLY H H 0.000000 25.0080 0
|
| 36 |
+
27 P000 5 GLY CA C2E 0.000000 24.0270 0
|
| 37 |
+
28 P000 5 GLY C C 0.000000 22.0110 0
|
| 38 |
+
29 P000 5 GLY O O 0.000000 25.9990 0
|
| 39 |
+
30 P000 6 VAL N NH1 0.000000 24.0070 0
|
| 40 |
+
31 P000 6 VAL H H 0.000000 25.0080 0
|
| 41 |
+
32 P000 6 VAL CA C1E 0.000000 23.0190 0
|
| 42 |
+
33 P000 6 VAL CB A2V 0.000000 43.0890 0
|
| 43 |
+
34 P000 6 VAL C C 0.000000 22.0110 0
|
| 44 |
+
35 P000 6 VAL O O 0.000000 25.9990 0
|
| 45 |
+
36 P000 7 LYS N NH1 0.000000 24.0070 0
|
| 46 |
+
37 P000 7 LYS H H 0.000000 25.0080 0
|
| 47 |
+
38 P000 7 LYS CA C1E 0.000000 23.0190 0
|
| 48 |
+
39 P000 7 LYS CB A3K 0.000000 42.0810 0
|
| 49 |
+
40 P000 7 LYS CC QDK 1.000000 31.0580 0
|
| 50 |
+
41 P000 7 LYS C C 0.000000 22.0110 0
|
| 51 |
+
42 P000 7 LYS O O 0.000000 25.9990 0
|
| 52 |
+
43 P000 8 ILE N NH1 0.000000 24.0070 0
|
| 53 |
+
44 P000 8 ILE H H 0.000000 25.0080 0
|
| 54 |
+
45 P000 8 ILE CA C1E 0.000000 23.0190 0
|
| 55 |
+
46 P000 8 ILE CB A1I 0.000000 57.1160 0
|
| 56 |
+
47 P000 8 ILE C C 0.000000 22.0110 0
|
| 57 |
+
48 P000 8 ILE O O 0.000000 25.9990 0
|
| 58 |
+
49 P000 9 GLY N NH1 0.000000 24.0070 0
|
| 59 |
+
50 P000 9 GLY H H 0.000000 25.0080 0
|
| 60 |
+
51 P000 9 GLY CA C2E 0.000000 24.0270 0
|
| 61 |
+
52 P000 9 GLY C C 0.000000 22.0110 0
|
| 62 |
+
53 P000 9 GLY O O 0.000000 25.9990 0
|
| 63 |
+
54 P000 10 ASN N NH1 0.000000 24.0070 0
|
| 64 |
+
55 P000 10 ASN H H 0.000000 25.0080 0
|
| 65 |
+
56 P000 10 ASN CA C1E 0.000000 23.0190 0
|
| 66 |
+
57 P000 10 ASN CB P5N 0.000000 58.0600 0
|
| 67 |
+
58 P000 10 ASN C C 0.000000 22.0110 0
|
| 68 |
+
59 P000 10 ASN O O 0.000000 25.9990 0
|
| 69 |
+
60 P000 11 PRO N N 0.000000 24.0070 0
|
| 70 |
+
61 P000 11 PRO CA C1E 0.000000 23.0190 0
|
| 71 |
+
62 P000 11 PRO CB A2P 0.000000 42.0810 0
|
| 72 |
+
63 P000 11 PRO C C 0.000000 22.0110 0
|
| 73 |
+
64 P000 11 PRO O O 0.000000 25.9990 0
|
| 74 |
+
65 P000 12 VAL N NH1 0.000000 24.0070 0
|
| 75 |
+
66 P000 12 VAL H H 0.000000 25.0080 0
|
| 76 |
+
67 P000 12 VAL CA C1E 0.000000 23.0190 0
|
| 77 |
+
68 P000 12 VAL CB A2V 0.000000 43.0890 0
|
| 78 |
+
69 P000 12 VAL C C 0.000000 22.0110 0
|
| 79 |
+
70 P000 12 VAL O O 0.000000 25.9990 0
|
| 80 |
+
71 P000 13 PRO N N 0.000000 24.0070 0
|
| 81 |
+
72 P000 13 PRO CA C1E 0.000000 23.0190 0
|
| 82 |
+
73 P000 13 PRO CB A2P 0.000000 42.0810 0
|
| 83 |
+
74 P000 13 PRO C C 0.000000 22.0110 0
|
| 84 |
+
75 P000 13 PRO O O 0.000000 25.9990 0
|
| 85 |
+
76 P000 14 TYR N NH1 0.000000 24.0070 0
|
| 86 |
+
77 P000 14 TYR H H 0.000000 25.0080 0
|
| 87 |
+
78 P000 14 TYR CA C1E 0.000000 23.0190 0
|
| 88 |
+
79 P000 14 TYR CB A1Y 0.000000 39.0570 0
|
| 89 |
+
80 P000 14 TYR CC A2Y 0.000000 26.0380 0
|
| 90 |
+
81 P000 14 TYR CD P1Y 0.000000 42.0370 0
|
| 91 |
+
82 P000 14 TYR C C 0.000000 22.0110 0
|
| 92 |
+
83 P000 14 TYR O O 0.000000 25.9990 0
|
| 93 |
+
84 P000 15 ASN N NH1 0.000000 24.0070 0
|
| 94 |
+
85 P000 15 ASN H H 0.000000 25.0080 0
|
| 95 |
+
86 P000 15 ASN CA C1E 0.000000 23.0190 0
|
| 96 |
+
87 P000 15 ASN CB P5N 0.000000 58.0600 0
|
| 97 |
+
88 P000 15 ASN C C 0.000000 22.0110 0
|
| 98 |
+
89 P000 15 ASN O O 0.000000 25.9990 0
|
| 99 |
+
90 P000 16 GLU N NH1 0.000000 24.0070 0
|
| 100 |
+
91 P000 16 GLU H H 0.000000 25.0080 0
|
| 101 |
+
92 P000 16 GLU CA C1E 0.000000 23.0190 0
|
| 102 |
+
93 P000 16 GLU CB QAE -1.000000 72.0630 0
|
| 103 |
+
94 P000 16 GLU C C 0.000000 22.0110 0
|
| 104 |
+
95 P000 16 GLU O O 0.000000 25.9990 0
|
| 105 |
+
96 P000 17 GLY N NH1 0.000000 24.0070 0
|
| 106 |
+
97 P000 17 GLY H H 0.000000 25.0080 0
|
| 107 |
+
98 P000 17 GLY CA C2E 0.000000 24.0270 0
|
| 108 |
+
99 P000 17 GLY C C 0.000000 22.0110 0
|
| 109 |
+
100 P000 17 GLY O O 0.000000 25.9990 0
|
| 110 |
+
101 P000 18 LEU N NH1 0.000000 24.0070 0
|
| 111 |
+
102 P000 18 LEU H H 0.000000 25.0080 0
|
| 112 |
+
103 P000 18 LEU CA C1E 0.000000 23.0190 0
|
| 113 |
+
104 P000 18 LEU CB A1L 0.000000 57.1160 0
|
| 114 |
+
105 P000 18 LEU C C 0.000000 22.0110 0
|
| 115 |
+
106 P000 18 LEU O O 0.000000 25.9990 0
|
| 116 |
+
107 P000 19 GLY N NH1 0.000000 24.0070 0
|
| 117 |
+
108 P000 19 GLY H H 0.000000 25.0080 0
|
| 118 |
+
109 P000 19 GLY CA C2E 0.000000 24.0270 0
|
| 119 |
+
110 P000 19 GLY C C 0.000000 22.0110 0
|
| 120 |
+
111 P000 19 GLY O O 0.000000 25.9990 0
|
| 121 |
+
112 P000 20 GLN N NH1 0.000000 24.0070 0
|
| 122 |
+
113 P000 20 GLN H H 0.000000 25.0080 0
|
| 123 |
+
114 P000 20 GLN CA C1E 0.000000 23.0190 0
|
| 124 |
+
115 P000 20 GLN CB P4Q 0.000000 72.0870 0
|
| 125 |
+
116 P000 20 GLN C C 0.000000 22.0110 0
|
| 126 |
+
117 P000 20 GLN O O 0.000000 25.9990 0
|
| 127 |
+
118 P000 21 PRO N N 0.000000 24.0070 0
|
| 128 |
+
119 P000 21 PRO CA C1E 0.000000 23.0190 0
|
| 129 |
+
120 P000 21 PRO CB A2P 0.000000 42.0810 0
|
| 130 |
+
121 P000 21 PRO C C 0.000000 22.0110 0
|
| 131 |
+
122 P000 21 PRO O O 0.000000 25.9990 0
|
| 132 |
+
123 P000 22 GLN N NH1 0.000000 24.0070 0
|
| 133 |
+
124 P000 22 GLN H H 0.000000 25.0080 0
|
| 134 |
+
125 P000 22 GLN CA C1E 0.000000 23.0190 0
|
| 135 |
+
126 P000 22 GLN CB P4Q 0.000000 72.0870 0
|
| 136 |
+
127 P000 22 GLN C C 0.000000 22.0110 0
|
| 137 |
+
128 P000 22 GLN O O 0.000000 25.9990 0
|
| 138 |
+
129 P000 23 VAL N NH1 0.000000 24.0070 0
|
| 139 |
+
130 P000 23 VAL H H 0.000000 25.0080 0
|
| 140 |
+
131 P000 23 VAL CA C1E 0.000000 23.0190 0
|
| 141 |
+
132 P000 23 VAL CB A2V 0.000000 43.0890 0
|
| 142 |
+
133 P000 23 VAL C C 0.000000 22.0110 0
|
| 143 |
+
134 P000 23 VAL O O 0.000000 25.9990 0
|
| 144 |
+
135 P000 24 ALA N NH1 0.000000 24.0070 0
|
| 145 |
+
136 P000 24 ALA H H 0.000000 25.0080 0
|
| 146 |
+
137 P000 24 ALA CA C1E 0.000000 23.0190 0
|
| 147 |
+
138 P000 24 ALA CB C3E 0.000000 25.0350 0
|
| 148 |
+
139 P000 24 ALA C C 0.000000 22.0110 0
|
| 149 |
+
140 P000 24 ALA O O 0.000000 25.9990 0
|
| 150 |
+
141 P000 25 PRO N N 0.000000 24.0070 0
|
| 151 |
+
142 P000 25 PRO CA C1E 0.000000 23.0190 0
|
| 152 |
+
143 P000 25 PRO CB A2P 0.000000 42.0810 0
|
| 153 |
+
144 P000 25 PRO C C 0.000000 22.0110 0
|
| 154 |
+
145 P000 25 PRO O O 0.000000 25.9990 0
|
| 155 |
+
146 P000 26 PRO N N 0.000000 24.0070 0
|
| 156 |
+
147 P000 26 PRO CA C1E 0.000000 23.0190 0
|
| 157 |
+
148 P000 26 PRO CB A2P 0.000000 42.0810 0
|
| 158 |
+
149 P000 26 PRO C C 0.000000 22.0110 0
|
| 159 |
+
150 P000 26 PRO O O 0.000000 25.9990 0
|
| 160 |
+
151 P000 27 ALA N NH1 0.000000 24.0070 0
|
| 161 |
+
152 P000 27 ALA H H 0.000000 25.0080 0
|
| 162 |
+
153 P000 27 ALA CA C1E 0.000000 23.0190 0
|
| 163 |
+
154 P000 27 ALA CB C3E 0.000000 25.0350 0
|
| 164 |
+
155 P000 27 ALA C C 0.000000 22.0110 0
|
| 165 |
+
156 P000 27 ALA O O 0.000000 25.9990 0
|
| 166 |
+
157 P000 28 PRO N N 0.000000 24.0070 0
|
| 167 |
+
158 P000 28 PRO CA C1E 0.000000 23.0190 0
|
| 168 |
+
159 P000 28 PRO CB A2P 0.000000 42.0810 0
|
| 169 |
+
160 P000 28 PRO C C 0.000000 22.0110 0
|
| 170 |
+
161 P000 28 PRO O O 0.000000 25.9990 0
|
| 171 |
+
162 P000 29 ALA N NH1 0.000000 24.0070 0
|
| 172 |
+
163 P000 29 ALA H H 0.000000 25.0080 0
|
| 173 |
+
164 P000 29 ALA CA C1E 0.000000 23.0190 0
|
| 174 |
+
165 P000 29 ALA CB C3E 0.000000 25.0350 0
|
| 175 |
+
166 P000 29 ALA C C 0.000000 22.0110 0
|
| 176 |
+
167 P000 29 ALA O O 0.000000 25.9990 0
|
| 177 |
+
168 P000 30 ALA N NH1 0.000000 24.0070 0
|
| 178 |
+
169 P000 30 ALA H H 0.000000 25.0080 0
|
| 179 |
+
170 P000 30 ALA CA C1E 0.000000 23.0190 0
|
| 180 |
+
171 P000 30 ALA CB C3E 0.000000 25.0350 0
|
| 181 |
+
172 P000 30 ALA C C 0.000000 22.0110 0
|
| 182 |
+
173 P000 30 ALA O O 0.000000 25.9990 0
|
| 183 |
+
174 P000 31 SER N NH1 0.000000 24.0070 0
|
| 184 |
+
175 P000 31 SER H H 0.000000 25.0080 0
|
| 185 |
+
176 P000 31 SER CA C1E 0.000000 23.0190 0
|
| 186 |
+
177 P000 31 SER CB P1S 0.000000 31.0340 0
|
| 187 |
+
178 P000 31 SER C C 0.000000 22.0110 0
|
| 188 |
+
179 P000 31 SER O O 0.000000 25.9990 0
|
| 189 |
+
180 P000 32 PRO N N 0.000000 24.0070 0
|
| 190 |
+
181 P000 32 PRO CA C1E 0.000000 23.0190 0
|
| 191 |
+
182 P000 32 PRO CB A2P 0.000000 42.0810 0
|
| 192 |
+
183 P000 32 PRO C C 0.000000 22.0110 0
|
| 193 |
+
184 P000 32 PRO O O 0.000000 25.9990 0
|
| 194 |
+
185 P000 33 ALA N NH1 0.000000 24.0070 0
|
| 195 |
+
186 P000 33 ALA H H 0.000000 25.0080 0
|
| 196 |
+
187 P000 33 ALA CA C1E 0.000000 23.0190 0
|
| 197 |
+
188 P000 33 ALA CB C3E 0.000000 25.0350 0
|
| 198 |
+
189 P000 33 ALA C C 0.000000 22.0110 0
|
| 199 |
+
190 P000 33 ALA O O 0.000000 25.9990 0
|
| 200 |
+
191 P000 34 ALA N NH1 0.000000 24.0070 0
|
| 201 |
+
192 P000 34 ALA H H 0.000000 25.0080 0
|
| 202 |
+
193 P000 34 ALA CA C1E 0.000000 23.0190 0
|
| 203 |
+
194 P000 34 ALA CB C3E 0.000000 25.0350 0
|
| 204 |
+
195 P000 34 ALA C C 0.000000 22.0110 0
|
| 205 |
+
196 P000 34 ALA O O 0.000000 25.9990 0
|
| 206 |
+
197 P000 35 SER N NH1 0.000000 24.0070 0
|
| 207 |
+
198 P000 35 SER H H 0.000000 25.0080 0
|
| 208 |
+
199 P000 35 SER CA C1E 0.000000 23.0190 0
|
| 209 |
+
200 P000 35 SER CB P1S 0.000000 31.0340 0
|
| 210 |
+
201 P000 35 SER C C 0.000000 22.0110 0
|
| 211 |
+
202 P000 35 SER O O 0.000000 25.9990 0
|
| 212 |
+
203 P000 36 SER N NH1 0.000000 24.0070 0
|
| 213 |
+
204 P000 36 SER H H 0.000000 25.0080 0
|
| 214 |
+
205 P000 36 SER CA C1E 0.000000 23.0190 0
|
| 215 |
+
206 P000 36 SER CB P1S 0.000000 31.0340 0
|
| 216 |
+
207 P000 36 SER C C 0.000000 22.0110 0
|
| 217 |
+
208 P000 36 SER O O 0.000000 25.9990 0
|
| 218 |
+
209 P000 37 ARG N NH1 0.000000 24.0070 0
|
| 219 |
+
210 P000 37 ARG H H 0.000000 25.0080 0
|
| 220 |
+
211 P000 37 ARG CA C1E 0.000000 23.0190 0
|
| 221 |
+
212 P000 37 ARG CB A3R 0.000000 42.0810 0
|
| 222 |
+
213 P000 37 ARG CC QDR 1.000000 59.0720 0
|
| 223 |
+
214 P000 37 ARG C C 0.000000 22.0110 0
|
| 224 |
+
215 P000 37 ARG O O 0.000000 25.9990 0
|
| 225 |
+
216 P000 38 PRO N N 0.000000 24.0070 0
|
| 226 |
+
217 P000 38 PRO CA C1E 0.000000 23.0190 0
|
| 227 |
+
218 P000 38 PRO CB A2P 0.000000 42.0810 0
|
| 228 |
+
219 P000 38 PRO C C 0.000000 22.0110 0
|
| 229 |
+
220 P000 38 PRO O O 0.000000 25.9990 0
|
| 230 |
+
221 P000 39 GLN N NH1 0.000000 24.0070 0
|
| 231 |
+
222 P000 39 GLN H H 0.000000 25.0080 0
|
| 232 |
+
223 P000 39 GLN CA C1E 0.000000 23.0190 0
|
| 233 |
+
224 P000 39 GLN CB P4Q 0.000000 72.0870 0
|
| 234 |
+
225 P000 39 GLN C C 0.000000 22.0110 0
|
| 235 |
+
226 P000 39 GLN O O 0.000000 25.9990 0
|
| 236 |
+
227 P000 40 PRO N N 0.000000 24.0070 0
|
| 237 |
+
228 P000 40 PRO CA C1E 0.000000 23.0190 0
|
| 238 |
+
229 P000 40 PRO CB A2P 0.000000 42.0810 0
|
| 239 |
+
230 P000 40 PRO C C 0.000000 22.0110 0
|
| 240 |
+
231 P000 40 PRO O O 0.000000 25.9990 0
|
| 241 |
+
232 P000 41 GLN N NH1 0.000000 24.0070 0
|
| 242 |
+
233 P000 41 GLN H H 0.000000 25.0080 0
|
| 243 |
+
234 P000 41 GLN CA C1E 0.000000 23.0190 0
|
| 244 |
+
235 P000 41 GLN CB P4Q 0.000000 72.0870 0
|
| 245 |
+
236 P000 41 GLN C C 0.000000 22.0110 0
|
| 246 |
+
237 P000 41 GLN O O 0.000000 25.9990 0
|
| 247 |
+
238 P000 42 ASN N NH1 0.000000 24.0070 0
|
| 248 |
+
239 P000 42 ASN H H 0.000000 25.0080 0
|
| 249 |
+
240 P000 42 ASN CA C1E 0.000000 23.0190 0
|
| 250 |
+
241 P000 42 ASN CB P5N 0.000000 58.0600 0
|
| 251 |
+
242 P000 42 ASN C C 0.000000 22.0110 0
|
| 252 |
+
243 P000 42 ASN O O 0.000000 25.9990 0
|
| 253 |
+
244 P000 43 GLY N NH1 0.000000 24.0070 0
|
| 254 |
+
245 P000 43 GLY H H 0.000000 25.0080 0
|
| 255 |
+
246 P000 43 GLY CA C2E 0.000000 24.0270 0
|
| 256 |
+
247 P000 43 GLY C C 0.000000 22.0110 0
|
| 257 |
+
248 P000 43 GLY O O 0.000000 25.9990 0
|
| 258 |
+
249 P000 44 SER N NH1 0.000000 24.0070 0
|
| 259 |
+
250 P000 44 SER H H 0.000000 25.0080 0
|
| 260 |
+
251 P000 44 SER CA C1E 0.000000 23.0190 0
|
| 261 |
+
252 P000 44 SER CB P1S 0.000000 31.0340 0
|
| 262 |
+
253 P000 44 SER C C 0.000000 22.0110 0
|
| 263 |
+
254 P000 44 SER O O 0.000000 25.9990 0
|
| 264 |
+
255 P000 45 SER N NH1 0.000000 24.0070 0
|
| 265 |
+
256 P000 45 SER H H 0.000000 25.0080 0
|
| 266 |
+
257 P000 45 SER CA C1E 0.000000 23.0190 0
|
| 267 |
+
258 P000 45 SER CB P1S 0.000000 31.0340 0
|
| 268 |
+
259 P000 45 SER C C 0.000000 22.0110 0
|
| 269 |
+
260 P000 45 SER O O 0.000000 25.9990 0
|
| 270 |
+
261 P000 46 GLY N NH1 0.000000 24.0070 0
|
| 271 |
+
262 P000 46 GLY H H 0.000000 25.0080 0
|
| 272 |
+
263 P000 46 GLY CA C2E 0.000000 24.0270 0
|
| 273 |
+
264 P000 46 GLY C C 0.000000 22.0110 0
|
| 274 |
+
265 P000 46 GLY O O 0.000000 25.9990 0
|
| 275 |
+
266 P000 47 MET N NH1 0.000000 24.0070 0
|
| 276 |
+
267 P000 47 MET H H 0.000000 25.0080 0
|
| 277 |
+
268 P000 47 MET CA C1E 0.000000 23.0190 0
|
| 278 |
+
269 P000 47 MET CB A5M 0.000000 75.1490 0
|
| 279 |
+
270 P000 47 MET C C 0.000000 22.0110 0
|
| 280 |
+
271 P000 47 MET O O 0.000000 25.9990 0
|
| 281 |
+
272 P000 48 GLY N NH1 0.000000 24.0070 0
|
| 282 |
+
273 P000 48 GLY H H 0.000000 25.0080 0
|
| 283 |
+
274 P000 48 GLY CA C2E 0.000000 24.0270 0
|
| 284 |
+
275 P000 48 GLY C C 0.000000 22.0110 0
|
| 285 |
+
276 P000 48 GLY O O 0.000000 25.9990 0
|
| 286 |
+
277 P000 49 SER N NH1 0.000000 24.0070 0
|
| 287 |
+
278 P000 49 SER H H 0.000000 25.0080 0
|
| 288 |
+
279 P000 49 SER CA C1E 0.000000 23.0190 0
|
| 289 |
+
280 P000 49 SER CB P1S 0.000000 31.0340 0
|
| 290 |
+
281 P000 49 SER C C 0.000000 22.0110 0
|
| 291 |
+
282 P000 49 SER O O 0.000000 25.9990 0
|
| 292 |
+
283 P000 50 THR N NH1 0.000000 24.0070 0
|
| 293 |
+
284 P000 50 THR H H 0.000000 25.0080 0
|
| 294 |
+
285 P000 50 THR CA C1E 0.000000 23.0190 0
|
| 295 |
+
286 P000 50 THR CB P1T 0.000000 45.0610 0
|
| 296 |
+
287 P000 50 THR C C 0.000000 22.0110 0
|
| 297 |
+
288 P000 50 THR O O 0.000000 25.9990 0
|
| 298 |
+
289 P000 51 VAL N NH1 0.000000 24.0070 0
|
| 299 |
+
290 P000 51 VAL H H 0.000000 25.0080 0
|
| 300 |
+
291 P000 51 VAL CA C1E 0.000000 23.0190 0
|
| 301 |
+
292 P000 51 VAL CB A2V 0.000000 43.0890 0
|
| 302 |
+
293 P000 51 VAL C C 0.000000 22.0110 0
|
| 303 |
+
294 P000 51 VAL O O 0.000000 25.9990 0
|
| 304 |
+
295 P000 52 SER N NH1 0.000000 24.0070 0
|
| 305 |
+
296 P000 52 SER H H 0.000000 25.0080 0
|
| 306 |
+
297 P000 52 SER CA C1E 0.000000 23.0190 0
|
| 307 |
+
298 P000 52 SER CB P1S 0.000000 31.0340 0
|
| 308 |
+
299 P000 52 SER C C 0.000000 22.0110 0
|
| 309 |
+
300 P000 52 SER O O 0.000000 25.9990 0
|
| 310 |
+
301 P000 53 LYS N NH1 0.000000 24.0070 0
|
| 311 |
+
302 P000 53 LYS H H 0.000000 25.0080 0
|
| 312 |
+
303 P000 53 LYS CA C1E 0.000000 23.0190 0
|
| 313 |
+
304 P000 53 LYS CB A3K 0.000000 42.0810 0
|
| 314 |
+
305 P000 53 LYS CC QDK 1.000000 31.0580 0
|
| 315 |
+
306 P000 53 LYS C C 0.000000 22.0110 0
|
| 316 |
+
307 P000 53 LYS O O 0.000000 25.9990 0
|
| 317 |
+
308 P000 54 ALA N NH1 0.000000 24.0070 0
|
| 318 |
+
309 P000 54 ALA H H 0.000000 25.0080 0
|
| 319 |
+
310 P000 54 ALA CA C1E 0.000000 23.0190 0
|
| 320 |
+
311 P000 54 ALA CB C3E 0.000000 25.0350 0
|
| 321 |
+
312 P000 54 ALA C C 0.000000 22.0110 0
|
| 322 |
+
313 P000 54 ALA O O 0.000000 25.9990 0
|
| 323 |
+
314 P000 55 TYR N NH1 0.000000 24.0070 0
|
| 324 |
+
315 P000 55 TYR H H 0.000000 25.0080 0
|
| 325 |
+
316 P000 55 TYR CA C1E 0.000000 23.0190 0
|
| 326 |
+
317 P000 55 TYR CB A1Y 0.000000 39.0570 0
|
| 327 |
+
318 P000 55 TYR CC A2Y 0.000000 26.0380 0
|
| 328 |
+
319 P000 55 TYR CD P1Y 0.000000 42.0370 0
|
| 329 |
+
320 P000 55 TYR C C 0.000000 22.0110 0
|
| 330 |
+
321 P000 55 TYR O O 0.000000 25.9990 0
|
| 331 |
+
322 P000 56 GLY N NH1 0.000000 24.0070 0
|
| 332 |
+
323 P000 56 GLY H H 0.000000 25.0080 0
|
| 333 |
+
324 P000 56 GLY CA C2E 0.000000 24.0270 0
|
| 334 |
+
325 P000 56 GLY C C 0.000000 22.0110 0
|
| 335 |
+
326 P000 56 GLY O O 0.000000 25.9990 0
|
| 336 |
+
327 P000 57 ALA N NH1 0.000000 24.0070 0
|
| 337 |
+
328 P000 57 ALA H H 0.000000 25.0080 0
|
| 338 |
+
329 P000 57 ALA CA C1E 0.000000 23.0190 0
|
| 339 |
+
330 P000 57 ALA CB C3E 0.000000 25.0350 0
|
| 340 |
+
331 P000 57 ALA C C 0.000000 22.0110 0
|
| 341 |
+
332 P000 57 ALA O O 0.000000 25.9990 0
|
| 342 |
+
333 P000 58 SER N NH1 0.000000 24.0070 0
|
| 343 |
+
334 P000 58 SER H H 0.000000 25.0080 0
|
| 344 |
+
335 P000 58 SER CA C1E 0.000000 23.0190 0
|
| 345 |
+
336 P000 58 SER CB P1S 0.000000 31.0340 0
|
| 346 |
+
337 P000 58 SER C C 0.000000 22.0110 0
|
| 347 |
+
338 P000 58 SER O O 0.000000 25.9990 0
|
| 348 |
+
339 P000 59 LYS N NH1 0.000000 24.0070 0
|
| 349 |
+
340 P000 59 LYS H H 0.000000 25.0080 0
|
| 350 |
+
341 P000 59 LYS CA C1E 0.000000 23.0190 0
|
| 351 |
+
342 P000 59 LYS CB A3K 0.000000 42.0810 0
|
| 352 |
+
343 P000 59 LYS CC QDK 1.000000 31.0580 0
|
| 353 |
+
344 P000 59 LYS C C 0.000000 22.0110 0
|
| 354 |
+
345 P000 59 LYS O O 0.000000 25.9990 0
|
| 355 |
+
346 P000 60 THR N NH1 0.000000 24.0070 0
|
| 356 |
+
347 P000 60 THR H H 0.000000 25.0080 0
|
| 357 |
+
348 P000 60 THR CA C1E 0.000000 23.0190 0
|
| 358 |
+
349 P000 60 THR CB P1T 0.000000 45.0610 0
|
| 359 |
+
350 P000 60 THR C C 0.000000 22.0110 0
|
| 360 |
+
351 P000 60 THR O O 0.000000 25.9990 0
|
| 361 |
+
352 P000 61 PHE N NH1 0.000000 24.0070 0
|
| 362 |
+
353 P000 61 PHE H H 0.000000 25.0080 0
|
| 363 |
+
354 P000 61 PHE CA C1E 0.000000 23.0190 0
|
| 364 |
+
355 P000 61 PHE CB A1F 0.000000 39.0570 0
|
| 365 |
+
356 P000 61 PHE CC A2F 0.000000 26.0380 0
|
| 366 |
+
357 P000 61 PHE CD A3F 0.000000 26.0380 0
|
| 367 |
+
358 P000 61 PHE C C 0.000000 22.0110 0
|
| 368 |
+
359 P000 61 PHE O O 0.000000 25.9990 0
|
| 369 |
+
360 P000 62 GLY N NH1 0.000000 24.0070 0
|
| 370 |
+
361 P000 62 GLY H H 0.000000 25.0080 0
|
| 371 |
+
362 P000 62 GLY CA C2E 0.000000 24.0270 0
|
| 372 |
+
363 P000 62 GLY C C 0.000000 22.0110 0
|
| 373 |
+
364 P000 62 GLY O O 0.000000 25.9990 0
|
| 374 |
+
365 P000 63 LYS N NH1 0.000000 24.0070 0
|
| 375 |
+
366 P000 63 LYS H H 0.000000 25.0080 0
|
| 376 |
+
367 P000 63 LYS CA C1E 0.000000 23.0190 0
|
| 377 |
+
368 P000 63 LYS CB A3K 0.000000 42.0810 0
|
| 378 |
+
369 P000 63 LYS CC QDK 1.000000 31.0580 0
|
| 379 |
+
370 P000 63 LYS C C 0.000000 22.0110 0
|
| 380 |
+
371 P000 63 LYS O O 0.000000 25.9990 0
|
| 381 |
+
372 P000 64 ALA N NH1 0.000000 24.0070 0
|
| 382 |
+
373 P000 64 ALA H H 0.000000 25.0080 0
|
| 383 |
+
374 P000 64 ALA CA C1E 0.000000 23.0190 0
|
| 384 |
+
375 P000 64 ALA CB C3E 0.000000 25.0350 0
|
| 385 |
+
376 P000 64 ALA C C 0.000000 22.0110 0
|
| 386 |
+
377 P000 64 ALA O O 0.000000 25.9990 0
|
| 387 |
+
378 P000 65 ALA N NH1 0.000000 24.0070 0
|
| 388 |
+
379 P000 65 ALA H H 0.000000 25.0080 0
|
| 389 |
+
380 P000 65 ALA CA C1E 0.000000 23.0190 0
|
| 390 |
+
381 P000 65 ALA CB C3E 0.000000 25.0350 0
|
| 391 |
+
382 P000 65 ALA C C 0.000000 22.0110 0
|
| 392 |
+
383 P000 65 ALA O O 0.000000 25.9990 0
|
| 393 |
+
384 P000 66 GLY N NH1 0.000000 24.0070 0
|
| 394 |
+
385 P000 66 GLY H H 0.000000 25.0080 0
|
| 395 |
+
386 P000 66 GLY CA C2E 0.000000 24.0270 0
|
| 396 |
+
387 P000 66 GLY C C 0.000000 22.0110 0
|
| 397 |
+
388 P000 66 GLY O O 0.000000 25.9990 0
|
| 398 |
+
389 P000 67 PRO N N 0.000000 24.0070 0
|
| 399 |
+
390 P000 67 PRO CA C1E 0.000000 23.0190 0
|
| 400 |
+
391 P000 67 PRO CB A2P 0.000000 42.0810 0
|
| 401 |
+
392 P000 67 PRO C C 0.000000 22.0110 0
|
| 402 |
+
393 P000 67 PRO O O 0.000000 25.9990 0
|
| 403 |
+
394 P000 68 SER N NH1 0.000000 24.0070 0
|
| 404 |
+
395 P000 68 SER H H 0.000000 25.0080 0
|
| 405 |
+
396 P000 68 SER CA C1E 0.000000 23.0190 0
|
| 406 |
+
397 P000 68 SER CB P1S 0.000000 31.0340 0
|
| 407 |
+
398 P000 68 SER C C 0.000000 22.0110 0
|
| 408 |
+
399 P000 68 SER O O 0.000000 25.9990 0
|
| 409 |
+
400 P000 69 LEU N NH1 0.000000 24.0070 0
|
| 410 |
+
401 P000 69 LEU H H 0.000000 25.0080 0
|
| 411 |
+
402 P000 69 LEU CA C1E 0.000000 23.0190 0
|
| 412 |
+
403 P000 69 LEU CB A1L 0.000000 57.1160 0
|
| 413 |
+
404 P000 69 LEU C C 0.000000 22.0110 0
|
| 414 |
+
405 P000 69 LEU O O 0.000000 25.9990 0
|
| 415 |
+
406 P000 70 SER N NH1 0.000000 24.0070 0
|
| 416 |
+
407 P000 70 SER H H 0.000000 25.0080 0
|
| 417 |
+
408 P000 70 SER CA C1E 0.000000 23.0190 0
|
| 418 |
+
409 P000 70 SER CB P1S 0.000000 31.0340 0
|
| 419 |
+
410 P000 70 SER C C 0.000000 22.0110 0
|
| 420 |
+
411 P000 70 SER O O 0.000000 25.9990 0
|
| 421 |
+
412 P000 71 HIS N NH1 0.000000 24.0070 0
|
| 422 |
+
413 P000 71 HIS H H 0.000000 25.0080 0
|
| 423 |
+
414 P000 71 HIS CA C1E 0.000000 23.0190 0
|
| 424 |
+
415 P000 71 HIS CB A4H 0.000000 26.0380 0
|
| 425 |
+
416 P000 71 HIS CC P1H 0.000000 27.0260 0
|
| 426 |
+
417 P000 71 HIS CD P2H 0.000000 28.0340 0
|
| 427 |
+
418 P000 71 HIS C C 0.000000 22.0110 0
|
| 428 |
+
419 P000 71 HIS O O 0.000000 25.9990 0
|
| 429 |
+
420 P000 72 THR N NH1 0.000000 24.0070 0
|
| 430 |
+
421 P000 72 THR H H 0.000000 25.0080 0
|
| 431 |
+
422 P000 72 THR CA C1E 0.000000 23.0190 0
|
| 432 |
+
423 P000 72 THR CB P1T 0.000000 45.0610 0
|
| 433 |
+
424 P000 72 THR C C 0.000000 22.0110 0
|
| 434 |
+
425 P000 72 THR O O 0.000000 25.9990 0
|
| 435 |
+
426 P000 73 SER N NH1 0.000000 24.0070 0
|
| 436 |
+
427 P000 73 SER H H 0.000000 25.0080 0
|
| 437 |
+
428 P000 73 SER CA C1E 0.000000 23.0190 0
|
| 438 |
+
429 P000 73 SER CB P1S 0.000000 31.0340 0
|
| 439 |
+
430 P000 73 SER C C 0.000000 22.0110 0
|
| 440 |
+
431 P000 73 SER O O 0.000000 25.9990 0
|
| 441 |
+
432 P000 74 GLY N NH1 0.000000 24.0070 0
|
| 442 |
+
433 P000 74 GLY H H 0.000000 25.0080 0
|
| 443 |
+
434 P000 74 GLY CA C2E 0.000000 24.0270 0
|
| 444 |
+
435 P000 74 GLY C C 0.000000 22.0110 0
|
| 445 |
+
436 P000 74 GLY O O 0.000000 25.9990 0
|
| 446 |
+
437 P000 75 GLY N NH1 0.000000 24.0070 0
|
| 447 |
+
438 P000 75 GLY H H 0.000000 25.0080 0
|
| 448 |
+
439 P000 75 GLY CA C2E 0.000000 24.0270 0
|
| 449 |
+
440 P000 75 GLY C C 0.000000 22.0110 0
|
| 450 |
+
441 P000 75 GLY O O 0.000000 25.9990 0
|
| 451 |
+
442 P000 76 THR N NH1 0.000000 24.0070 0
|
| 452 |
+
443 P000 76 THR H H 0.000000 25.0080 0
|
| 453 |
+
444 P000 76 THR CA C1E 0.000000 23.0190 0
|
| 454 |
+
445 P000 76 THR CB P1T 0.000000 45.0610 0
|
| 455 |
+
446 P000 76 THR C C 0.000000 22.0110 0
|
| 456 |
+
447 P000 76 THR O O -1.000000 25.9990 0
|
| 457 |
+
|
| 458 |
+
460 !NBOND: bonds
|
| 459 |
+
1 3 1 2 3 5 3 4
|
| 460 |
+
5 7 5 6 7 9 7 8
|
| 461 |
+
9 11 9 10 11 13 11 12
|
| 462 |
+
13 15 13 14 15 17 15 16
|
| 463 |
+
17 19 17 18 19 21 19 20
|
| 464 |
+
21 23 21 22 23 25 23 24
|
| 465 |
+
25 27 25 26 27 28 28 30
|
| 466 |
+
28 29 30 32 30 31 32 34
|
| 467 |
+
32 33 34 36 34 35 36 38
|
| 468 |
+
36 37 38 41 38 39 39 40
|
| 469 |
+
41 43 41 42 43 45 43 44
|
| 470 |
+
45 47 45 46 47 49 47 48
|
| 471 |
+
49 51 49 50 51 52 52 54
|
| 472 |
+
52 53 54 56 54 55 56 58
|
| 473 |
+
56 57 58 60 58 59 60 61
|
| 474 |
+
60 62 61 63 61 62 63 65
|
| 475 |
+
63 64 65 67 65 66 67 69
|
| 476 |
+
67 68 69 71 69 70 71 72
|
| 477 |
+
71 73 72 74 72 73 74 76
|
| 478 |
+
74 75 76 78 76 77 78 82
|
| 479 |
+
78 79 79 80 79 81 80 81
|
| 480 |
+
82 84 82 83 84 86 84 85
|
| 481 |
+
86 88 86 87 88 90 88 89
|
| 482 |
+
90 92 90 91 92 94 92 93
|
| 483 |
+
94 96 94 95 96 98 96 97
|
| 484 |
+
98 99 99 101 99 100 101 103
|
| 485 |
+
101 102 103 105 103 104 105 107
|
| 486 |
+
105 106 107 109 107 108 109 110
|
| 487 |
+
110 112 110 111 112 114 112 113
|
| 488 |
+
114 116 114 115 116 118 116 117
|
| 489 |
+
118 119 118 120 119 121 119 120
|
| 490 |
+
121 123 121 122 123 125 123 124
|
| 491 |
+
125 127 125 126 127 129 127 128
|
| 492 |
+
129 131 129 130 131 133 131 132
|
| 493 |
+
133 135 133 134 135 137 135 136
|
| 494 |
+
137 139 137 138 139 141 139 140
|
| 495 |
+
141 142 141 143 142 144 142 143
|
| 496 |
+
144 146 144 145 146 147 146 148
|
| 497 |
+
147 149 147 148 149 151 149 150
|
| 498 |
+
151 153 151 152 153 155 153 154
|
| 499 |
+
155 157 155 156 157 158 157 159
|
| 500 |
+
158 160 158 159 160 162 160 161
|
| 501 |
+
162 164 162 163 164 166 164 165
|
| 502 |
+
166 168 166 167 168 170 168 169
|
| 503 |
+
170 172 170 171 172 174 172 173
|
| 504 |
+
174 176 174 175 176 178 176 177
|
| 505 |
+
178 180 178 179 180 181 180 182
|
| 506 |
+
181 183 181 182 183 185 183 184
|
| 507 |
+
185 187 185 186 187 189 187 188
|
| 508 |
+
189 191 189 190 191 193 191 192
|
| 509 |
+
193 195 193 194 195 197 195 196
|
| 510 |
+
197 199 197 198 199 201 199 200
|
| 511 |
+
201 203 201 202 203 205 203 204
|
| 512 |
+
205 207 205 206 207 209 207 208
|
| 513 |
+
209 211 209 210 211 214 211 212
|
| 514 |
+
212 213 214 216 214 215 216 217
|
| 515 |
+
216 218 217 219 217 218 219 221
|
| 516 |
+
219 220 221 223 221 222 223 225
|
| 517 |
+
223 224 225 227 225 226 227 228
|
| 518 |
+
227 229 228 230 228 229 230 232
|
| 519 |
+
230 231 232 234 232 233 234 236
|
| 520 |
+
234 235 236 238 236 237 238 240
|
| 521 |
+
238 239 240 242 240 241 242 244
|
| 522 |
+
242 243 244 246 244 245 246 247
|
| 523 |
+
247 249 247 248 249 251 249 250
|
| 524 |
+
251 253 251 252 253 255 253 254
|
| 525 |
+
255 257 255 256 257 259 257 258
|
| 526 |
+
259 261 259 260 261 263 261 262
|
| 527 |
+
263 264 264 266 264 265 266 268
|
| 528 |
+
266 267 268 270 268 269 270 272
|
| 529 |
+
270 271 272 274 272 273 274 275
|
| 530 |
+
275 277 275 276 277 279 277 278
|
| 531 |
+
279 281 279 280 281 283 281 282
|
| 532 |
+
283 285 283 284 285 287 285 286
|
| 533 |
+
287 289 287 288 289 291 289 290
|
| 534 |
+
291 293 291 292 293 295 293 294
|
| 535 |
+
295 297 295 296 297 299 297 298
|
| 536 |
+
299 301 299 300 301 303 301 302
|
| 537 |
+
303 306 303 304 304 305 306 308
|
| 538 |
+
306 307 308 310 308 309 310 312
|
| 539 |
+
310 311 312 314 312 313 314 316
|
| 540 |
+
314 315 316 320 316 317 317 318
|
| 541 |
+
317 319 318 319 320 322 320 321
|
| 542 |
+
322 324 322 323 324 325 325 327
|
| 543 |
+
325 326 327 329 327 328 329 331
|
| 544 |
+
329 330 331 333 331 332 333 335
|
| 545 |
+
333 334 335 337 335 336 337 339
|
| 546 |
+
337 338 339 341 339 340 341 344
|
| 547 |
+
341 342 342 343 344 346 344 345
|
| 548 |
+
346 348 346 347 348 350 348 349
|
| 549 |
+
350 352 350 351 352 354 352 353
|
| 550 |
+
354 358 354 355 355 356 355 357
|
| 551 |
+
356 357 358 360 358 359 360 362
|
| 552 |
+
360 361 362 363 363 365 363 364
|
| 553 |
+
365 367 365 366 367 370 367 368
|
| 554 |
+
368 369 370 372 370 371 372 374
|
| 555 |
+
372 373 374 376 374 375 376 378
|
| 556 |
+
376 377 378 380 378 379 380 382
|
| 557 |
+
380 381 382 384 382 383 384 386
|
| 558 |
+
384 385 386 387 387 389 387 388
|
| 559 |
+
389 390 389 391 390 392 390 391
|
| 560 |
+
392 394 392 393 394 396 394 395
|
| 561 |
+
396 398 396 397 398 400 398 399
|
| 562 |
+
400 402 400 401 402 404 402 403
|
| 563 |
+
404 406 404 405 406 408 406 407
|
| 564 |
+
408 410 408 409 410 412 410 411
|
| 565 |
+
412 414 412 413 414 418 414 415
|
| 566 |
+
415 416 415 417 416 417 418 420
|
| 567 |
+
418 419 420 422 420 421 422 424
|
| 568 |
+
422 423 424 426 424 425 426 428
|
| 569 |
+
426 427 428 430 428 429 430 432
|
| 570 |
+
430 431 432 434 432 433 434 435
|
| 571 |
+
435 437 435 436 437 439 437 438
|
| 572 |
+
439 440 440 442 440 441 442 444
|
| 573 |
+
442 443 444 446 444 445 446 447
|
| 574 |
+
|
| 575 |
+
575 !NTHETA: angles
|
| 576 |
+
1 3 5 2 1 3 3 5 6
|
| 577 |
+
3 5 7 5 7 8 5 7 9
|
| 578 |
+
5 3 4 6 5 7 7 9 11
|
| 579 |
+
8 7 9 9 11 12 9 11 13
|
| 580 |
+
11 13 14 11 13 15 11 9 10
|
| 581 |
+
12 11 13 13 15 17 14 13 15
|
| 582 |
+
15 17 18 15 17 19 17 19 20
|
| 583 |
+
17 19 21 17 15 16 18 17 19
|
| 584 |
+
19 21 23 20 19 21 21 23 24
|
| 585 |
+
21 23 25 23 25 26 23 25 27
|
| 586 |
+
23 21 22 24 23 25 25 27 28
|
| 587 |
+
26 25 27 27 28 29 27 28 30
|
| 588 |
+
28 30 31 28 30 32 29 28 30
|
| 589 |
+
30 32 34 31 30 32 32 34 35
|
| 590 |
+
32 34 36 34 36 37 34 36 38
|
| 591 |
+
34 32 33 35 34 36 36 38 41
|
| 592 |
+
37 36 38 38 41 42 38 41 43
|
| 593 |
+
38 39 40 41 43 44 41 43 45
|
| 594 |
+
41 38 39 42 41 43 43 45 47
|
| 595 |
+
44 43 45 45 47 48 45 47 49
|
| 596 |
+
47 49 50 47 49 51 47 45 46
|
| 597 |
+
48 47 49 49 51 52 50 49 51
|
| 598 |
+
51 52 53 51 52 54 52 54 55
|
| 599 |
+
52 54 56 53 52 54 54 56 58
|
| 600 |
+
55 54 56 56 58 59 56 58 60
|
| 601 |
+
58 60 61 58 56 57 59 58 60
|
| 602 |
+
60 61 63 61 63 64 61 63 65
|
| 603 |
+
63 65 66 63 65 67 64 63 65
|
| 604 |
+
65 67 69 66 65 67 67 69 70
|
| 605 |
+
67 69 71 69 71 72 69 67 68
|
| 606 |
+
70 69 71 71 72 74 72 74 75
|
| 607 |
+
72 74 76 74 76 77 74 76 78
|
| 608 |
+
75 74 76 76 78 82 77 76 78
|
| 609 |
+
78 82 83 78 82 84 78 79 80
|
| 610 |
+
78 79 81 82 84 85 82 84 86
|
| 611 |
+
82 78 79 83 82 84 84 86 88
|
| 612 |
+
85 84 86 86 88 89 86 88 90
|
| 613 |
+
88 90 91 88 90 92 88 86 87
|
| 614 |
+
89 88 90 90 92 94 91 90 92
|
| 615 |
+
92 94 95 92 94 96 94 96 97
|
| 616 |
+
94 96 98 94 92 93 95 94 96
|
| 617 |
+
96 98 99 97 96 98 98 99 100
|
| 618 |
+
98 99 101 99 101 102 99 101 103
|
| 619 |
+
100 99 101 101 103 105 102 101 103
|
| 620 |
+
103 105 106 103 105 107 105 107 108
|
| 621 |
+
105 107 109 105 103 104 106 105 107
|
| 622 |
+
107 109 110 108 107 109 109 110 111
|
| 623 |
+
109 110 112 110 112 113 110 112 114
|
| 624 |
+
111 110 112 112 114 116 113 112 114
|
| 625 |
+
114 116 117 114 116 118 116 118 119
|
| 626 |
+
116 114 115 117 116 118 118 119 121
|
| 627 |
+
119 121 122 119 121 123 121 123 124
|
| 628 |
+
121 123 125 122 121 123 123 125 127
|
| 629 |
+
124 123 125 125 127 128 125 127 129
|
| 630 |
+
127 129 130 127 129 131 127 125 126
|
| 631 |
+
128 127 129 129 131 133 130 129 131
|
| 632 |
+
131 133 134 131 133 135 133 135 136
|
| 633 |
+
133 135 137 133 131 132 134 133 135
|
| 634 |
+
135 137 139 136 135 137 137 139 140
|
| 635 |
+
137 139 141 139 141 142 139 137 138
|
| 636 |
+
140 139 141 141 142 144 142 144 145
|
| 637 |
+
142 144 146 144 146 147 145 144 146
|
| 638 |
+
146 147 149 147 149 150 147 149 151
|
| 639 |
+
149 151 152 149 151 153 150 149 151
|
| 640 |
+
151 153 155 152 151 153 153 155 156
|
| 641 |
+
153 155 157 155 157 158 155 153 154
|
| 642 |
+
156 155 157 157 158 160 158 160 161
|
| 643 |
+
158 160 162 160 162 163 160 162 164
|
| 644 |
+
161 160 162 162 164 166 163 162 164
|
| 645 |
+
164 166 167 164 166 168 166 168 169
|
| 646 |
+
166 168 170 166 164 165 167 166 168
|
| 647 |
+
168 170 172 169 168 170 170 172 173
|
| 648 |
+
170 172 174 172 174 175 172 174 176
|
| 649 |
+
172 170 171 173 172 174 174 176 178
|
| 650 |
+
175 174 176 176 178 179 176 178 180
|
| 651 |
+
178 180 181 178 176 177 179 178 180
|
| 652 |
+
180 181 183 181 183 184 181 183 185
|
| 653 |
+
183 185 186 183 185 187 184 183 185
|
| 654 |
+
185 187 189 186 185 187 187 189 190
|
| 655 |
+
187 189 191 189 191 192 189 191 193
|
| 656 |
+
189 187 188 190 189 191 191 193 195
|
| 657 |
+
192 191 193 193 195 196 193 195 197
|
| 658 |
+
195 197 198 195 197 199 195 193 194
|
| 659 |
+
196 195 197 197 199 201 198 197 199
|
| 660 |
+
199 201 202 199 201 203 201 203 204
|
| 661 |
+
201 203 205 201 199 200 202 201 203
|
| 662 |
+
203 205 207 204 203 205 205 207 208
|
| 663 |
+
205 207 209 207 209 210 207 209 211
|
| 664 |
+
207 205 206 208 207 209 209 211 214
|
| 665 |
+
210 209 211 211 214 215 211 214 216
|
| 666 |
+
211 212 213 214 216 217 214 211 212
|
| 667 |
+
215 214 216 216 217 219 217 219 220
|
| 668 |
+
217 219 221 219 221 222 219 221 223
|
| 669 |
+
220 219 221 221 223 225 222 221 223
|
| 670 |
+
223 225 226 223 225 227 225 227 228
|
| 671 |
+
225 223 224 226 225 227 227 228 230
|
| 672 |
+
228 230 231 228 230 232 230 232 233
|
| 673 |
+
230 232 234 231 230 232 232 234 236
|
| 674 |
+
233 232 234 234 236 237 234 236 238
|
| 675 |
+
236 238 239 236 238 240 236 234 235
|
| 676 |
+
237 236 238 238 240 242 239 238 240
|
| 677 |
+
240 242 243 240 242 244 242 244 245
|
| 678 |
+
242 244 246 242 240 241 243 242 244
|
| 679 |
+
244 246 247 245 244 246 246 247 248
|
| 680 |
+
246 247 249 247 249 250 247 249 251
|
| 681 |
+
248 247 249 249 251 253 250 249 251
|
| 682 |
+
251 253 254 251 253 255 253 255 256
|
| 683 |
+
253 255 257 253 251 252 254 253 255
|
| 684 |
+
255 257 259 256 255 257 257 259 260
|
| 685 |
+
257 259 261 259 261 262 259 261 263
|
| 686 |
+
259 257 258 260 259 261 261 263 264
|
| 687 |
+
262 261 263 263 264 265 263 264 266
|
| 688 |
+
264 266 267 264 266 268 265 264 266
|
| 689 |
+
266 268 270 267 266 268 268 270 271
|
| 690 |
+
268 270 272 270 272 273 270 272 274
|
| 691 |
+
270 268 269 271 270 272 272 274 275
|
| 692 |
+
273 272 274 274 275 276 274 275 277
|
| 693 |
+
275 277 278 275 277 279 276 275 277
|
| 694 |
+
277 279 281 278 277 279 279 281 282
|
| 695 |
+
279 281 283 281 283 284 281 283 285
|
| 696 |
+
281 279 280 282 281 283 283 285 287
|
| 697 |
+
284 283 285 285 287 288 285 287 289
|
| 698 |
+
287 289 290 287 289 291 287 285 286
|
| 699 |
+
288 287 289 289 291 293 290 289 291
|
| 700 |
+
291 293 294 291 293 295 293 295 296
|
| 701 |
+
293 295 297 293 291 292 294 293 295
|
| 702 |
+
295 297 299 296 295 297 297 299 300
|
| 703 |
+
297 299 301 299 301 302 299 301 303
|
| 704 |
+
299 297 298 300 299 301 301 303 306
|
| 705 |
+
302 301 303 303 306 307 303 306 308
|
| 706 |
+
303 304 305 306 308 309 306 308 310
|
| 707 |
+
306 303 304 307 306 308 308 310 312
|
| 708 |
+
309 308 310 310 312 313 310 312 314
|
| 709 |
+
312 314 315 312 314 316 312 310 311
|
| 710 |
+
313 312 314 314 316 320 315 314 316
|
| 711 |
+
316 320 321 316 320 322 316 317 318
|
| 712 |
+
316 317 319 320 322 323 320 322 324
|
| 713 |
+
320 316 317 321 320 322 322 324 325
|
| 714 |
+
323 322 324 324 325 326 324 325 327
|
| 715 |
+
325 327 328 325 327 329 326 325 327
|
| 716 |
+
327 329 331 328 327 329 329 331 332
|
| 717 |
+
329 331 333 331 333 334 331 333 335
|
| 718 |
+
331 329 330 332 331 333 333 335 337
|
| 719 |
+
334 333 335 335 337 338 335 337 339
|
| 720 |
+
337 339 340 337 339 341 337 335 336
|
| 721 |
+
338 337 339 339 341 344 340 339 341
|
| 722 |
+
341 344 345 341 344 346 341 342 343
|
| 723 |
+
344 346 347 344 346 348 344 341 342
|
| 724 |
+
345 344 346 346 348 350 347 346 348
|
| 725 |
+
348 350 351 348 350 352 350 352 353
|
| 726 |
+
350 352 354 350 348 349 351 350 352
|
| 727 |
+
352 354 358 353 352 354 354 358 359
|
| 728 |
+
354 358 360 354 355 356 354 355 357
|
| 729 |
+
358 360 361 358 360 362 358 354 355
|
| 730 |
+
359 358 360 360 362 363 361 360 362
|
| 731 |
+
362 363 364 362 363 365 363 365 366
|
| 732 |
+
363 365 367 364 363 365 365 367 370
|
| 733 |
+
366 365 367 367 370 371 367 370 372
|
| 734 |
+
367 368 369 370 372 373 370 372 374
|
| 735 |
+
370 367 368 371 370 372 372 374 376
|
| 736 |
+
373 372 374 374 376 377 374 376 378
|
| 737 |
+
376 378 379 376 378 380 376 374 375
|
| 738 |
+
377 376 378 378 380 382 379 378 380
|
| 739 |
+
380 382 383 380 382 384 382 384 385
|
| 740 |
+
382 384 386 382 380 381 383 382 384
|
| 741 |
+
384 386 387 385 384 386 386 387 388
|
| 742 |
+
386 387 389 387 389 390 388 387 389
|
| 743 |
+
389 390 392 390 392 393 390 392 394
|
| 744 |
+
392 394 395 392 394 396 393 392 394
|
| 745 |
+
394 396 398 395 394 396 396 398 399
|
| 746 |
+
396 398 400 398 400 401 398 400 402
|
| 747 |
+
398 396 397 399 398 400 400 402 404
|
| 748 |
+
401 400 402 402 404 405 402 404 406
|
| 749 |
+
404 406 407 404 406 408 404 402 403
|
| 750 |
+
405 404 406 406 408 410 407 406 408
|
| 751 |
+
408 410 411 408 410 412 410 412 413
|
| 752 |
+
410 412 414 410 408 409 411 410 412
|
| 753 |
+
412 414 418 413 412 414 414 418 419
|
| 754 |
+
414 418 420 414 415 416 414 415 417
|
| 755 |
+
418 420 421 418 420 422 418 414 415
|
| 756 |
+
419 418 420 420 422 424 421 420 422
|
| 757 |
+
422 424 425 422 424 426 424 426 427
|
| 758 |
+
424 426 428 424 422 423 425 424 426
|
| 759 |
+
426 428 430 427 426 428 428 430 431
|
| 760 |
+
428 430 432 430 432 433 430 432 434
|
| 761 |
+
430 428 429 431 430 432 432 434 435
|
| 762 |
+
433 432 434 434 435 436 434 435 437
|
| 763 |
+
435 437 438 435 437 439 436 435 437
|
| 764 |
+
437 439 440 438 437 439 439 440 441
|
| 765 |
+
439 440 442 440 442 443 440 442 444
|
| 766 |
+
441 440 442 442 444 446 443 442 444
|
| 767 |
+
444 446 447 446 444 445
|
| 768 |
+
|
| 769 |
+
692 !NPHI: dihedrals
|
| 770 |
+
1 3 5 7 1 3 5 6
|
| 771 |
+
2 1 3 5 3 5 7 9
|
| 772 |
+
3 5 7 8 4 3 5 7
|
| 773 |
+
4 3 5 6 5 7 9 11
|
| 774 |
+
6 5 7 9 6 5 7 8
|
| 775 |
+
7 9 11 13 7 9 11 12
|
| 776 |
+
8 7 9 11 9 11 13 15
|
| 777 |
+
9 11 13 14 10 9 11 13
|
| 778 |
+
10 9 11 12 11 13 15 17
|
| 779 |
+
12 11 13 15 12 11 13 14
|
| 780 |
+
13 15 17 19 13 15 17 18
|
| 781 |
+
14 13 15 17 15 17 19 21
|
| 782 |
+
15 17 19 20 16 15 17 19
|
| 783 |
+
16 15 17 18 17 19 21 23
|
| 784 |
+
18 17 19 21 18 17 19 20
|
| 785 |
+
19 21 23 25 19 21 23 24
|
| 786 |
+
20 19 21 23 21 23 25 27
|
| 787 |
+
21 23 25 26 22 21 23 25
|
| 788 |
+
22 21 23 24 23 25 27 28
|
| 789 |
+
24 23 25 27 24 23 25 26
|
| 790 |
+
25 27 28 30 25 27 28 29
|
| 791 |
+
26 25 27 28 27 28 30 32
|
| 792 |
+
27 28 30 31 28 30 32 34
|
| 793 |
+
29 28 30 32 29 28 30 31
|
| 794 |
+
30 32 34 36 30 32 34 35
|
| 795 |
+
31 30 32 34 32 34 36 38
|
| 796 |
+
32 34 36 37 33 32 34 36
|
| 797 |
+
33 32 34 35 34 36 38 41
|
| 798 |
+
35 34 36 38 35 34 36 37
|
| 799 |
+
36 38 41 43 36 38 41 42
|
| 800 |
+
37 36 38 41 38 41 43 45
|
| 801 |
+
38 41 43 44 39 38 41 43
|
| 802 |
+
39 38 41 42 40 39 38 41
|
| 803 |
+
41 43 45 47 42 41 43 45
|
| 804 |
+
42 41 43 44 43 45 47 49
|
| 805 |
+
43 45 47 48 44 43 45 47
|
| 806 |
+
45 47 49 51 45 47 49 50
|
| 807 |
+
46 45 47 49 46 45 47 48
|
| 808 |
+
47 49 51 52 48 47 49 51
|
| 809 |
+
48 47 49 50 49 51 52 54
|
| 810 |
+
49 51 52 53 50 49 51 52
|
| 811 |
+
51 52 54 56 51 52 54 55
|
| 812 |
+
52 54 56 58 53 52 54 56
|
| 813 |
+
53 52 54 55 54 56 58 60
|
| 814 |
+
54 56 58 59 55 54 56 58
|
| 815 |
+
56 58 60 61 57 56 58 60
|
| 816 |
+
57 56 58 59 58 60 61 63
|
| 817 |
+
59 58 60 61 60 61 63 65
|
| 818 |
+
60 61 63 64 61 63 65 67
|
| 819 |
+
61 63 65 66 63 65 67 69
|
| 820 |
+
64 63 65 67 64 63 65 66
|
| 821 |
+
65 67 69 71 65 67 69 70
|
| 822 |
+
66 65 67 69 67 69 71 72
|
| 823 |
+
68 67 69 71 68 67 69 70
|
| 824 |
+
69 71 72 74 70 69 71 72
|
| 825 |
+
71 72 74 76 71 72 74 75
|
| 826 |
+
72 74 76 78 72 74 76 77
|
| 827 |
+
74 76 78 82 75 74 76 78
|
| 828 |
+
75 74 76 77 76 78 82 84
|
| 829 |
+
76 78 82 83 77 76 78 82
|
| 830 |
+
78 82 84 86 78 82 84 85
|
| 831 |
+
79 78 82 84 79 78 82 83
|
| 832 |
+
80 79 78 82 81 79 78 82
|
| 833 |
+
82 84 86 88 83 82 84 86
|
| 834 |
+
83 82 84 85 84 86 88 90
|
| 835 |
+
84 86 88 89 85 84 86 88
|
| 836 |
+
86 88 90 92 86 88 90 91
|
| 837 |
+
87 86 88 90 87 86 88 89
|
| 838 |
+
88 90 92 94 89 88 90 92
|
| 839 |
+
89 88 90 91 90 92 94 96
|
| 840 |
+
90 92 94 95 91 90 92 94
|
| 841 |
+
92 94 96 98 92 94 96 97
|
| 842 |
+
93 92 94 96 93 92 94 95
|
| 843 |
+
94 96 98 99 95 94 96 98
|
| 844 |
+
95 94 96 97 96 98 99 101
|
| 845 |
+
96 98 99 100 97 96 98 99
|
| 846 |
+
98 99 101 103 98 99 101 102
|
| 847 |
+
99 101 103 105 100 99 101 103
|
| 848 |
+
100 99 101 102 101 103 105 107
|
| 849 |
+
101 103 105 106 102 101 103 105
|
| 850 |
+
103 105 107 109 103 105 107 108
|
| 851 |
+
104 103 105 107 104 103 105 106
|
| 852 |
+
105 107 109 110 106 105 107 109
|
| 853 |
+
106 105 107 108 107 109 110 112
|
| 854 |
+
107 109 110 111 108 107 109 110
|
| 855 |
+
109 110 112 114 109 110 112 113
|
| 856 |
+
110 112 114 116 111 110 112 114
|
| 857 |
+
111 110 112 113 112 114 116 118
|
| 858 |
+
112 114 116 117 113 112 114 116
|
| 859 |
+
114 116 118 119 115 114 116 118
|
| 860 |
+
115 114 116 117 116 118 119 121
|
| 861 |
+
117 116 118 119 118 119 121 123
|
| 862 |
+
118 119 121 122 119 121 123 125
|
| 863 |
+
119 121 123 124 121 123 125 127
|
| 864 |
+
122 121 123 125 122 121 123 124
|
| 865 |
+
123 125 127 129 123 125 127 128
|
| 866 |
+
124 123 125 127 125 127 129 131
|
| 867 |
+
125 127 129 130 126 125 127 129
|
| 868 |
+
126 125 127 128 127 129 131 133
|
| 869 |
+
128 127 129 131 128 127 129 130
|
| 870 |
+
129 131 133 135 129 131 133 134
|
| 871 |
+
130 129 131 133 131 133 135 137
|
| 872 |
+
131 133 135 136 132 131 133 135
|
| 873 |
+
132 131 133 134 133 135 137 139
|
| 874 |
+
134 133 135 137 134 133 135 136
|
| 875 |
+
135 137 139 141 135 137 139 140
|
| 876 |
+
136 135 137 139 137 139 141 142
|
| 877 |
+
138 137 139 141 138 137 139 140
|
| 878 |
+
139 141 142 144 140 139 141 142
|
| 879 |
+
141 142 144 146 141 142 144 145
|
| 880 |
+
142 144 146 147 144 146 147 149
|
| 881 |
+
145 144 146 147 146 147 149 151
|
| 882 |
+
146 147 149 150 147 149 151 153
|
| 883 |
+
147 149 151 152 149 151 153 155
|
| 884 |
+
150 149 151 153 150 149 151 152
|
| 885 |
+
151 153 155 157 151 153 155 156
|
| 886 |
+
152 151 153 155 153 155 157 158
|
| 887 |
+
154 153 155 157 154 153 155 156
|
| 888 |
+
155 157 158 160 156 155 157 158
|
| 889 |
+
157 158 160 162 157 158 160 161
|
| 890 |
+
158 160 162 164 158 160 162 163
|
| 891 |
+
160 162 164 166 161 160 162 164
|
| 892 |
+
161 160 162 163 162 164 166 168
|
| 893 |
+
162 164 166 167 163 162 164 166
|
| 894 |
+
164 166 168 170 164 166 168 169
|
| 895 |
+
165 164 166 168 165 164 166 167
|
| 896 |
+
166 168 170 172 167 166 168 170
|
| 897 |
+
167 166 168 169 168 170 172 174
|
| 898 |
+
168 170 172 173 169 168 170 172
|
| 899 |
+
170 172 174 176 170 172 174 175
|
| 900 |
+
171 170 172 174 171 170 172 173
|
| 901 |
+
172 174 176 178 173 172 174 176
|
| 902 |
+
173 172 174 175 174 176 178 180
|
| 903 |
+
174 176 178 179 175 174 176 178
|
| 904 |
+
176 178 180 181 177 176 178 180
|
| 905 |
+
177 176 178 179 178 180 181 183
|
| 906 |
+
179 178 180 181 180 181 183 185
|
| 907 |
+
180 181 183 184 181 183 185 187
|
| 908 |
+
181 183 185 186 183 185 187 189
|
| 909 |
+
184 183 185 187 184 183 185 186
|
| 910 |
+
185 187 189 191 185 187 189 190
|
| 911 |
+
186 185 187 189 187 189 191 193
|
| 912 |
+
187 189 191 192 188 187 189 191
|
| 913 |
+
188 187 189 190 189 191 193 195
|
| 914 |
+
190 189 191 193 190 189 191 192
|
| 915 |
+
191 193 195 197 191 193 195 196
|
| 916 |
+
192 191 193 195 193 195 197 199
|
| 917 |
+
193 195 197 198 194 193 195 197
|
| 918 |
+
194 193 195 196 195 197 199 201
|
| 919 |
+
196 195 197 199 196 195 197 198
|
| 920 |
+
197 199 201 203 197 199 201 202
|
| 921 |
+
198 197 199 201 199 201 203 205
|
| 922 |
+
199 201 203 204 200 199 201 203
|
| 923 |
+
200 199 201 202 201 203 205 207
|
| 924 |
+
202 201 203 205 202 201 203 204
|
| 925 |
+
203 205 207 209 203 205 207 208
|
| 926 |
+
204 203 205 207 205 207 209 211
|
| 927 |
+
205 207 209 210 206 205 207 209
|
| 928 |
+
206 205 207 208 207 209 211 214
|
| 929 |
+
208 207 209 211 208 207 209 210
|
| 930 |
+
209 211 214 216 209 211 214 215
|
| 931 |
+
210 209 211 214 211 214 216 217
|
| 932 |
+
212 211 214 216 212 211 214 215
|
| 933 |
+
213 212 211 214 214 216 217 219
|
| 934 |
+
215 214 216 217 216 217 219 221
|
| 935 |
+
216 217 219 220 217 219 221 223
|
| 936 |
+
217 219 221 222 219 221 223 225
|
| 937 |
+
220 219 221 223 220 219 221 222
|
| 938 |
+
221 223 225 227 221 223 225 226
|
| 939 |
+
222 221 223 225 223 225 227 228
|
| 940 |
+
224 223 225 227 224 223 225 226
|
| 941 |
+
225 227 228 230 226 225 227 228
|
| 942 |
+
227 228 230 232 227 228 230 231
|
| 943 |
+
228 230 232 234 228 230 232 233
|
| 944 |
+
230 232 234 236 231 230 232 234
|
| 945 |
+
231 230 232 233 232 234 236 238
|
| 946 |
+
232 234 236 237 233 232 234 236
|
| 947 |
+
234 236 238 240 234 236 238 239
|
| 948 |
+
235 234 236 238 235 234 236 237
|
| 949 |
+
236 238 240 242 237 236 238 240
|
| 950 |
+
237 236 238 239 238 240 242 244
|
| 951 |
+
238 240 242 243 239 238 240 242
|
| 952 |
+
240 242 244 246 240 242 244 245
|
| 953 |
+
241 240 242 244 241 240 242 243
|
| 954 |
+
242 244 246 247 243 242 244 246
|
| 955 |
+
243 242 244 245 244 246 247 249
|
| 956 |
+
244 246 247 248 245 244 246 247
|
| 957 |
+
246 247 249 251 246 247 249 250
|
| 958 |
+
247 249 251 253 248 247 249 251
|
| 959 |
+
248 247 249 250 249 251 253 255
|
| 960 |
+
249 251 253 254 250 249 251 253
|
| 961 |
+
251 253 255 257 251 253 255 256
|
| 962 |
+
252 251 253 255 252 251 253 254
|
| 963 |
+
253 255 257 259 254 253 255 257
|
| 964 |
+
254 253 255 256 255 257 259 261
|
| 965 |
+
255 257 259 260 256 255 257 259
|
| 966 |
+
257 259 261 263 257 259 261 262
|
| 967 |
+
258 257 259 261 258 257 259 260
|
| 968 |
+
259 261 263 264 260 259 261 263
|
| 969 |
+
260 259 261 262 261 263 264 266
|
| 970 |
+
261 263 264 265 262 261 263 264
|
| 971 |
+
263 264 266 268 263 264 266 267
|
| 972 |
+
264 266 268 270 265 264 266 268
|
| 973 |
+
265 264 266 267 266 268 270 272
|
| 974 |
+
266 268 270 271 267 266 268 270
|
| 975 |
+
268 270 272 274 268 270 272 273
|
| 976 |
+
269 268 270 272 269 268 270 271
|
| 977 |
+
270 272 274 275 271 270 272 274
|
| 978 |
+
271 270 272 273 272 274 275 277
|
| 979 |
+
272 274 275 276 273 272 274 275
|
| 980 |
+
274 275 277 279 274 275 277 278
|
| 981 |
+
275 277 279 281 276 275 277 279
|
| 982 |
+
276 275 277 278 277 279 281 283
|
| 983 |
+
277 279 281 282 278 277 279 281
|
| 984 |
+
279 281 283 285 279 281 283 284
|
| 985 |
+
280 279 281 283 280 279 281 282
|
| 986 |
+
281 283 285 287 282 281 283 285
|
| 987 |
+
282 281 283 284 283 285 287 289
|
| 988 |
+
283 285 287 288 284 283 285 287
|
| 989 |
+
285 287 289 291 285 287 289 290
|
| 990 |
+
286 285 287 289 286 285 287 288
|
| 991 |
+
287 289 291 293 288 287 289 291
|
| 992 |
+
288 287 289 290 289 291 293 295
|
| 993 |
+
289 291 293 294 290 289 291 293
|
| 994 |
+
291 293 295 297 291 293 295 296
|
| 995 |
+
292 291 293 295 292 291 293 294
|
| 996 |
+
293 295 297 299 294 293 295 297
|
| 997 |
+
294 293 295 296 295 297 299 301
|
| 998 |
+
295 297 299 300 296 295 297 299
|
| 999 |
+
297 299 301 303 297 299 301 302
|
| 1000 |
+
298 297 299 301 298 297 299 300
|
| 1001 |
+
299 301 303 306 300 299 301 303
|
| 1002 |
+
300 299 301 302 301 303 306 308
|
| 1003 |
+
301 303 306 307 302 301 303 306
|
| 1004 |
+
303 306 308 310 303 306 308 309
|
| 1005 |
+
304 303 306 308 304 303 306 307
|
| 1006 |
+
305 304 303 306 306 308 310 312
|
| 1007 |
+
307 306 308 310 307 306 308 309
|
| 1008 |
+
308 310 312 314 308 310 312 313
|
| 1009 |
+
309 308 310 312 310 312 314 316
|
| 1010 |
+
310 312 314 315 311 310 312 314
|
| 1011 |
+
311 310 312 313 312 314 316 320
|
| 1012 |
+
313 312 314 316 313 312 314 315
|
| 1013 |
+
314 316 320 322 314 316 320 321
|
| 1014 |
+
315 314 316 320 316 320 322 324
|
| 1015 |
+
316 320 322 323 317 316 320 322
|
| 1016 |
+
317 316 320 321 318 317 316 320
|
| 1017 |
+
319 317 316 320 320 322 324 325
|
| 1018 |
+
321 320 322 324 321 320 322 323
|
| 1019 |
+
322 324 325 327 322 324 325 326
|
| 1020 |
+
323 322 324 325 324 325 327 329
|
| 1021 |
+
324 325 327 328 325 327 329 331
|
| 1022 |
+
326 325 327 329 326 325 327 328
|
| 1023 |
+
327 329 331 333 327 329 331 332
|
| 1024 |
+
328 327 329 331 329 331 333 335
|
| 1025 |
+
329 331 333 334 330 329 331 333
|
| 1026 |
+
330 329 331 332 331 333 335 337
|
| 1027 |
+
332 331 333 335 332 331 333 334
|
| 1028 |
+
333 335 337 339 333 335 337 338
|
| 1029 |
+
334 333 335 337 335 337 339 341
|
| 1030 |
+
335 337 339 340 336 335 337 339
|
| 1031 |
+
336 335 337 338 337 339 341 344
|
| 1032 |
+
338 337 339 341 338 337 339 340
|
| 1033 |
+
339 341 344 346 339 341 344 345
|
| 1034 |
+
340 339 341 344 341 344 346 348
|
| 1035 |
+
341 344 346 347 342 341 344 346
|
| 1036 |
+
342 341 344 345 343 342 341 344
|
| 1037 |
+
344 346 348 350 345 344 346 348
|
| 1038 |
+
345 344 346 347 346 348 350 352
|
| 1039 |
+
346 348 350 351 347 346 348 350
|
| 1040 |
+
348 350 352 354 348 350 352 353
|
| 1041 |
+
349 348 350 352 349 348 350 351
|
| 1042 |
+
350 352 354 358 351 350 352 354
|
| 1043 |
+
351 350 352 353 352 354 358 360
|
| 1044 |
+
352 354 358 359 353 352 354 358
|
| 1045 |
+
354 358 360 362 354 358 360 361
|
| 1046 |
+
355 354 358 360 355 354 358 359
|
| 1047 |
+
356 355 354 358 357 355 354 358
|
| 1048 |
+
358 360 362 363 359 358 360 362
|
| 1049 |
+
359 358 360 361 360 362 363 365
|
| 1050 |
+
360 362 363 364 361 360 362 363
|
| 1051 |
+
362 363 365 367 362 363 365 366
|
| 1052 |
+
363 365 367 370 364 363 365 367
|
| 1053 |
+
364 363 365 366 365 367 370 372
|
| 1054 |
+
365 367 370 371 366 365 367 370
|
| 1055 |
+
367 370 372 374 367 370 372 373
|
| 1056 |
+
368 367 370 372 368 367 370 371
|
| 1057 |
+
369 368 367 370 370 372 374 376
|
| 1058 |
+
371 370 372 374 371 370 372 373
|
| 1059 |
+
372 374 376 378 372 374 376 377
|
| 1060 |
+
373 372 374 376 374 376 378 380
|
| 1061 |
+
374 376 378 379 375 374 376 378
|
| 1062 |
+
375 374 376 377 376 378 380 382
|
| 1063 |
+
377 376 378 380 377 376 378 379
|
| 1064 |
+
378 380 382 384 378 380 382 383
|
| 1065 |
+
379 378 380 382 380 382 384 386
|
| 1066 |
+
380 382 384 385 381 380 382 384
|
| 1067 |
+
381 380 382 383 382 384 386 387
|
| 1068 |
+
383 382 384 386 383 382 384 385
|
| 1069 |
+
384 386 387 389 384 386 387 388
|
| 1070 |
+
385 384 386 387 386 387 389 390
|
| 1071 |
+
387 389 390 392 388 387 389 390
|
| 1072 |
+
389 390 392 394 389 390 392 393
|
| 1073 |
+
390 392 394 396 390 392 394 395
|
| 1074 |
+
392 394 396 398 393 392 394 396
|
| 1075 |
+
393 392 394 395 394 396 398 400
|
| 1076 |
+
394 396 398 399 395 394 396 398
|
| 1077 |
+
396 398 400 402 396 398 400 401
|
| 1078 |
+
397 396 398 400 397 396 398 399
|
| 1079 |
+
398 400 402 404 399 398 400 402
|
| 1080 |
+
399 398 400 401 400 402 404 406
|
| 1081 |
+
400 402 404 405 401 400 402 404
|
| 1082 |
+
402 404 406 408 402 404 406 407
|
| 1083 |
+
403 402 404 406 403 402 404 405
|
| 1084 |
+
404 406 408 410 405 404 406 408
|
| 1085 |
+
405 404 406 407 406 408 410 412
|
| 1086 |
+
406 408 410 411 407 406 408 410
|
| 1087 |
+
408 410 412 414 408 410 412 413
|
| 1088 |
+
409 408 410 412 409 408 410 411
|
| 1089 |
+
410 412 414 418 411 410 412 414
|
| 1090 |
+
411 410 412 413 412 414 418 420
|
| 1091 |
+
412 414 418 419 413 412 414 418
|
| 1092 |
+
414 418 420 422 414 418 420 421
|
| 1093 |
+
415 414 418 420 415 414 418 419
|
| 1094 |
+
416 415 414 418 417 415 414 418
|
| 1095 |
+
418 420 422 424 419 418 420 422
|
| 1096 |
+
419 418 420 421 420 422 424 426
|
| 1097 |
+
420 422 424 425 421 420 422 424
|
| 1098 |
+
422 424 426 428 422 424 426 427
|
| 1099 |
+
423 422 424 426 423 422 424 425
|
| 1100 |
+
424 426 428 430 425 424 426 428
|
| 1101 |
+
425 424 426 427 426 428 430 432
|
| 1102 |
+
426 428 430 431 427 426 428 430
|
| 1103 |
+
428 430 432 434 428 430 432 433
|
| 1104 |
+
429 428 430 432 429 428 430 431
|
| 1105 |
+
430 432 434 435 431 430 432 434
|
| 1106 |
+
431 430 432 433 432 434 435 437
|
| 1107 |
+
432 434 435 436 433 432 434 435
|
| 1108 |
+
434 435 437 439 434 435 437 438
|
| 1109 |
+
435 437 439 440 436 435 437 439
|
| 1110 |
+
436 435 437 438 437 439 440 442
|
| 1111 |
+
437 439 440 441 438 437 439 440
|
| 1112 |
+
439 440 442 444 439 440 442 443
|
| 1113 |
+
440 442 444 446 441 440 442 444
|
| 1114 |
+
441 440 442 443 442 444 446 447
|
| 1115 |
+
443 442 444 446 445 444 446 447
|
| 1116 |
+
|
| 1117 |
+
214 !NIMPHI: impropers
|
| 1118 |
+
3 1 5 4 5 3 7 6
|
| 1119 |
+
7 5 9 8 9 7 11 10
|
| 1120 |
+
11 9 13 12 13 11 15 14
|
| 1121 |
+
15 13 17 16 17 15 19 18
|
| 1122 |
+
19 17 21 20 21 19 23 22
|
| 1123 |
+
23 21 25 24 25 23 27 26
|
| 1124 |
+
28 27 30 29 30 28 32 31
|
| 1125 |
+
32 30 34 33 34 32 36 35
|
| 1126 |
+
36 34 38 37 38 36 41 39
|
| 1127 |
+
41 38 43 42 43 41 45 44
|
| 1128 |
+
45 43 47 46 47 45 49 48
|
| 1129 |
+
49 47 51 50 52 51 54 53
|
| 1130 |
+
54 52 56 55 56 54 58 57
|
| 1131 |
+
58 56 60 59 60 58 61 62
|
| 1132 |
+
61 60 63 62 63 61 65 64
|
| 1133 |
+
65 63 67 66 67 65 69 68
|
| 1134 |
+
69 67 71 70 71 69 72 73
|
| 1135 |
+
72 71 74 73 74 72 76 75
|
| 1136 |
+
76 74 78 77 78 76 82 79
|
| 1137 |
+
82 78 84 83 84 82 86 85
|
| 1138 |
+
86 84 88 87 88 86 90 89
|
| 1139 |
+
90 88 92 91 92 90 94 93
|
| 1140 |
+
94 92 96 95 96 94 98 97
|
| 1141 |
+
99 98 101 100 101 99 103 102
|
| 1142 |
+
103 101 105 104 105 103 107 106
|
| 1143 |
+
107 105 109 108 110 109 112 111
|
| 1144 |
+
112 110 114 113 114 112 116 115
|
| 1145 |
+
116 114 118 117 118 116 119 120
|
| 1146 |
+
119 118 121 120 121 119 123 122
|
| 1147 |
+
123 121 125 124 125 123 127 126
|
| 1148 |
+
127 125 129 128 129 127 131 130
|
| 1149 |
+
131 129 133 132 133 131 135 134
|
| 1150 |
+
135 133 137 136 137 135 139 138
|
| 1151 |
+
139 137 141 140 141 139 142 143
|
| 1152 |
+
142 141 144 143 144 142 146 145
|
| 1153 |
+
146 144 147 148 147 146 149 148
|
| 1154 |
+
149 147 151 150 151 149 153 152
|
| 1155 |
+
153 151 155 154 155 153 157 156
|
| 1156 |
+
157 155 158 159 158 157 160 159
|
| 1157 |
+
160 158 162 161 162 160 164 163
|
| 1158 |
+
164 162 166 165 166 164 168 167
|
| 1159 |
+
168 166 170 169 170 168 172 171
|
| 1160 |
+
172 170 174 173 174 172 176 175
|
| 1161 |
+
176 174 178 177 178 176 180 179
|
| 1162 |
+
180 178 181 182 181 180 183 182
|
| 1163 |
+
183 181 185 184 185 183 187 186
|
| 1164 |
+
187 185 189 188 189 187 191 190
|
| 1165 |
+
191 189 193 192 193 191 195 194
|
| 1166 |
+
195 193 197 196 197 195 199 198
|
| 1167 |
+
199 197 201 200 201 199 203 202
|
| 1168 |
+
203 201 205 204 205 203 207 206
|
| 1169 |
+
207 205 209 208 209 207 211 210
|
| 1170 |
+
211 209 214 212 214 211 216 215
|
| 1171 |
+
216 214 217 218 217 216 219 218
|
| 1172 |
+
219 217 221 220 221 219 223 222
|
| 1173 |
+
223 221 225 224 225 223 227 226
|
| 1174 |
+
227 225 228 229 228 227 230 229
|
| 1175 |
+
230 228 232 231 232 230 234 233
|
| 1176 |
+
234 232 236 235 236 234 238 237
|
| 1177 |
+
238 236 240 239 240 238 242 241
|
| 1178 |
+
242 240 244 243 244 242 246 245
|
| 1179 |
+
247 246 249 248 249 247 251 250
|
| 1180 |
+
251 249 253 252 253 251 255 254
|
| 1181 |
+
255 253 257 256 257 255 259 258
|
| 1182 |
+
259 257 261 260 261 259 263 262
|
| 1183 |
+
264 263 266 265 266 264 268 267
|
| 1184 |
+
268 266 270 269 270 268 272 271
|
| 1185 |
+
272 270 274 273 275 274 277 276
|
| 1186 |
+
277 275 279 278 279 277 281 280
|
| 1187 |
+
281 279 283 282 283 281 285 284
|
| 1188 |
+
285 283 287 286 287 285 289 288
|
| 1189 |
+
289 287 291 290 291 289 293 292
|
| 1190 |
+
293 291 295 294 295 293 297 296
|
| 1191 |
+
297 295 299 298 299 297 301 300
|
| 1192 |
+
301 299 303 302 303 301 306 304
|
| 1193 |
+
306 303 308 307 308 306 310 309
|
| 1194 |
+
310 308 312 311 312 310 314 313
|
| 1195 |
+
314 312 316 315 316 314 320 317
|
| 1196 |
+
320 316 322 321 322 320 324 323
|
| 1197 |
+
325 324 327 326 327 325 329 328
|
| 1198 |
+
329 327 331 330 331 329 333 332
|
| 1199 |
+
333 331 335 334 335 333 337 336
|
| 1200 |
+
337 335 339 338 339 337 341 340
|
| 1201 |
+
341 339 344 342 344 341 346 345
|
| 1202 |
+
346 344 348 347 348 346 350 349
|
| 1203 |
+
350 348 352 351 352 350 354 353
|
| 1204 |
+
354 352 358 355 358 354 360 359
|
| 1205 |
+
360 358 362 361 363 362 365 364
|
| 1206 |
+
365 363 367 366 367 365 370 368
|
| 1207 |
+
370 367 372 371 372 370 374 373
|
| 1208 |
+
374 372 376 375 376 374 378 377
|
| 1209 |
+
378 376 380 379 380 378 382 381
|
| 1210 |
+
382 380 384 383 384 382 386 385
|
| 1211 |
+
387 386 389 388 389 387 390 391
|
| 1212 |
+
390 389 392 391 392 390 394 393
|
| 1213 |
+
394 392 396 395 396 394 398 397
|
| 1214 |
+
398 396 400 399 400 398 402 401
|
| 1215 |
+
402 400 404 403 404 402 406 405
|
| 1216 |
+
406 404 408 407 408 406 410 409
|
| 1217 |
+
410 408 412 411 412 410 414 413
|
| 1218 |
+
414 412 418 415 418 414 420 419
|
| 1219 |
+
420 418 422 421 422 420 424 423
|
| 1220 |
+
424 422 426 425 426 424 428 427
|
| 1221 |
+
428 426 430 429 430 428 432 431
|
| 1222 |
+
432 430 434 433 435 434 437 436
|
| 1223 |
+
437 435 439 438 440 439 442 441
|
| 1224 |
+
442 440 444 443 444 442 446 445
|
| 1225 |
+
|
| 1226 |
+
0 !NDON: donors
|
| 1227 |
+
|
| 1228 |
+
|
| 1229 |
+
0 !NACC: acceptors
|
| 1230 |
+
|
| 1231 |
+
|
| 1232 |
+
0 !NNB
|
| 1233 |
+
|
| 1234 |
+
0 0 0 0 0 0 0 0
|
| 1235 |
+
0 0 0 0 0 0 0 0
|
| 1236 |
+
0 0 0 0 0 0 0 0
|
| 1237 |
+
0 0 0 0 0 0 0 0
|
| 1238 |
+
0 0 0 0 0 0 0 0
|
| 1239 |
+
0 0 0 0 0 0 0 0
|
| 1240 |
+
0 0 0 0 0 0 0 0
|
| 1241 |
+
0 0 0 0 0 0 0 0
|
| 1242 |
+
0 0 0 0 0 0 0 0
|
| 1243 |
+
0 0 0 0 0 0 0 0
|
| 1244 |
+
0 0 0 0 0 0 0 0
|
| 1245 |
+
0 0 0 0 0 0 0 0
|
| 1246 |
+
0 0 0 0 0 0 0 0
|
| 1247 |
+
0 0 0 0 0 0 0 0
|
| 1248 |
+
0 0 0 0 0 0 0 0
|
| 1249 |
+
0 0 0 0 0 0 0 0
|
| 1250 |
+
0 0 0 0 0 0 0 0
|
| 1251 |
+
0 0 0 0 0 0 0 0
|
| 1252 |
+
0 0 0 0 0 0 0 0
|
| 1253 |
+
0 0 0 0 0 0 0 0
|
| 1254 |
+
0 0 0 0 0 0 0 0
|
| 1255 |
+
0 0 0 0 0 0 0 0
|
| 1256 |
+
0 0 0 0 0 0 0 0
|
| 1257 |
+
0 0 0 0 0 0 0 0
|
| 1258 |
+
0 0 0 0 0 0 0 0
|
| 1259 |
+
0 0 0 0 0 0 0 0
|
| 1260 |
+
0 0 0 0 0 0 0 0
|
| 1261 |
+
0 0 0 0 0 0 0 0
|
| 1262 |
+
0 0 0 0 0 0 0 0
|
| 1263 |
+
0 0 0 0 0 0 0 0
|
| 1264 |
+
0 0 0 0 0 0 0 0
|
| 1265 |
+
0 0 0 0 0 0 0 0
|
| 1266 |
+
0 0 0 0 0 0 0 0
|
| 1267 |
+
0 0 0 0 0 0 0 0
|
| 1268 |
+
0 0 0 0 0 0 0 0
|
| 1269 |
+
0 0 0 0 0 0 0 0
|
| 1270 |
+
0 0 0 0 0 0 0 0
|
| 1271 |
+
0 0 0 0 0 0 0 0
|
| 1272 |
+
0 0 0 0 0 0 0 0
|
| 1273 |
+
0 0 0 0 0 0 0 0
|
| 1274 |
+
0 0 0 0 0 0 0 0
|
| 1275 |
+
0 0 0 0 0 0 0 0
|
| 1276 |
+
0 0 0 0 0 0 0 0
|
| 1277 |
+
0 0 0 0 0 0 0 0
|
| 1278 |
+
0 0 0 0 0 0 0 0
|
| 1279 |
+
0 0 0 0 0 0 0 0
|
| 1280 |
+
0 0 0 0 0 0 0 0
|
| 1281 |
+
0 0 0 0 0 0 0 0
|
| 1282 |
+
0 0 0 0 0 0 0 0
|
| 1283 |
+
0 0 0 0 0 0 0 0
|
| 1284 |
+
0 0 0 0 0 0 0 0
|
| 1285 |
+
0 0 0 0 0 0 0 0
|
| 1286 |
+
0 0 0 0 0 0 0 0
|
| 1287 |
+
0 0 0 0 0 0 0 0
|
| 1288 |
+
0 0 0 0 0 0 0 0
|
| 1289 |
+
0 0 0 0 0 0 0
|
| 1290 |
+
|
| 1291 |
+
1 0 !NGRP
|
| 1292 |
+
0 0 0
|
| 1293 |
+
|
| 1294 |
+
52 !NCRTERM: cross-terms
|
| 1295 |
+
5 7 9 11 7 9 11 13
|
| 1296 |
+
11 13 15 17 13 15 17 19
|
| 1297 |
+
17 19 21 23 19 21 23 25
|
| 1298 |
+
28 30 32 34 30 32 34 36
|
| 1299 |
+
34 36 38 41 36 38 41 43
|
| 1300 |
+
41 43 45 47 43 45 47 49
|
| 1301 |
+
52 54 56 58 54 56 58 60
|
| 1302 |
+
63 65 67 69 65 67 69 71
|
| 1303 |
+
74 76 78 82 76 78 82 84
|
| 1304 |
+
82 84 86 88 84 86 88 90
|
| 1305 |
+
88 90 92 94 90 92 94 96
|
| 1306 |
+
99 101 103 105 101 103 105 107
|
| 1307 |
+
110 112 114 116 112 114 116 118
|
| 1308 |
+
121 123 125 127 123 125 127 129
|
| 1309 |
+
127 129 131 133 129 131 133 135
|
| 1310 |
+
133 135 137 139 135 137 139 141
|
| 1311 |
+
149 151 153 155 151 153 155 157
|
| 1312 |
+
160 162 164 166 162 164 166 168
|
| 1313 |
+
166 168 170 172 168 170 172 174
|
| 1314 |
+
172 174 176 178 174 176 178 180
|
| 1315 |
+
183 185 187 189 185 187 189 191
|
| 1316 |
+
189 191 193 195 191 193 195 197
|
| 1317 |
+
195 197 199 201 197 199 201 203
|
| 1318 |
+
201 203 205 207 203 205 207 209
|
| 1319 |
+
207 209 211 214 209 211 214 216
|
| 1320 |
+
219 221 223 225 221 223 225 227
|
| 1321 |
+
230 232 234 236 232 234 236 238
|
| 1322 |
+
236 238 240 242 238 240 242 244
|
| 1323 |
+
247 249 251 253 249 251 253 255
|
| 1324 |
+
253 255 257 259 255 257 259 261
|
| 1325 |
+
264 266 268 270 266 268 270 272
|
| 1326 |
+
275 277 279 281 277 279 281 283
|
| 1327 |
+
281 283 285 287 283 285 287 289
|
| 1328 |
+
287 289 291 293 289 291 293 295
|
| 1329 |
+
293 295 297 299 295 297 299 301
|
| 1330 |
+
299 301 303 306 301 303 306 308
|
| 1331 |
+
306 308 310 312 308 310 312 314
|
| 1332 |
+
312 314 316 320 314 316 320 322
|
| 1333 |
+
325 327 329 331 327 329 331 333
|
| 1334 |
+
331 333 335 337 333 335 337 339
|
| 1335 |
+
337 339 341 344 339 341 344 346
|
| 1336 |
+
344 346 348 350 346 348 350 352
|
| 1337 |
+
350 352 354 358 352 354 358 360
|
| 1338 |
+
363 365 367 370 365 367 370 372
|
| 1339 |
+
370 372 374 376 372 374 376 378
|
| 1340 |
+
376 378 380 382 378 380 382 384
|
| 1341 |
+
392 394 396 398 394 396 398 400
|
| 1342 |
+
398 400 402 404 400 402 404 406
|
| 1343 |
+
404 406 408 410 406 408 410 412
|
| 1344 |
+
410 412 414 418 412 414 418 420
|
| 1345 |
+
418 420 422 424 420 422 424 426
|
| 1346 |
+
424 426 428 430 426 428 430 432
|
| 1347 |
+
|
Data/DP00061r008/DP00061r008.xlsx
ADDED
|
Binary file (10.4 kB). View file
|
|
|
Data/DP00094r029/DP00094r029.psf
ADDED
|
@@ -0,0 +1,570 @@
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|
| 1 |
+
PSF CMAP
|
| 2 |
+
|
| 3 |
+
4 !NTITLE
|
| 4 |
+
REMARKS original generated structure x-plor psf file
|
| 5 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_RNA_mix.inp
|
| 6 |
+
REMARKS topology /home/sbarethiya_umass_edu/.conda/envs/new_hyres/lib/python3.10/site-packages/HyresBuilder/forcefield/top_hyres_mix.inp
|
| 7 |
+
REMARKS segment P000 { first none; last none; auto none dihedrals }
|
| 8 |
+
|
| 9 |
+
180 !NATOM
|
| 10 |
+
1 P000 1 ILE N NH1 1.000000 24.0070 0
|
| 11 |
+
2 P000 1 ILE H H 0.000000 25.0080 0
|
| 12 |
+
3 P000 1 ILE CA C1E 0.000000 23.0190 0
|
| 13 |
+
4 P000 1 ILE CB A1I 0.000000 57.1160 0
|
| 14 |
+
5 P000 1 ILE C C 0.000000 22.0110 0
|
| 15 |
+
6 P000 1 ILE O O 0.000000 25.9990 0
|
| 16 |
+
7 P000 2 GLU N NH1 0.000000 24.0070 0
|
| 17 |
+
8 P000 2 GLU H H 0.000000 25.0080 0
|
| 18 |
+
9 P000 2 GLU CA C1E 0.000000 23.0190 0
|
| 19 |
+
10 P000 2 GLU CB QAE -1.000000 72.0630 0
|
| 20 |
+
11 P000 2 GLU C C 0.000000 22.0110 0
|
| 21 |
+
12 P000 2 GLU O O 0.000000 25.9990 0
|
| 22 |
+
13 P000 3 ASP N NH1 0.000000 24.0070 0
|
| 23 |
+
14 P000 3 ASP H H 0.000000 25.0080 0
|
| 24 |
+
15 P000 3 ASP CA C1E 0.000000 23.0190 0
|
| 25 |
+
16 P000 3 ASP CB QAD -1.000000 58.0360 0
|
| 26 |
+
17 P000 3 ASP C C 0.000000 22.0110 0
|
| 27 |
+
18 P000 3 ASP O O 0.000000 25.9990 0
|
| 28 |
+
19 P000 4 ALA N NH1 0.000000 24.0070 0
|
| 29 |
+
20 P000 4 ALA H H 0.000000 25.0080 0
|
| 30 |
+
21 P000 4 ALA CA C1E 0.000000 23.0190 0
|
| 31 |
+
22 P000 4 ALA CB C3E 0.000000 25.0350 0
|
| 32 |
+
23 P000 4 ALA C C 0.000000 22.0110 0
|
| 33 |
+
24 P000 4 ALA O O 0.000000 25.9990 0
|
| 34 |
+
25 P000 5 ARG N NH1 0.000000 24.0070 0
|
| 35 |
+
26 P000 5 ARG H H 0.000000 25.0080 0
|
| 36 |
+
27 P000 5 ARG CA C1E 0.000000 23.0190 0
|
| 37 |
+
28 P000 5 ARG CB A3R 0.000000 42.0810 0
|
| 38 |
+
29 P000 5 ARG CC QDR 1.000000 59.0720 0
|
| 39 |
+
30 P000 5 ARG C C 0.000000 22.0110 0
|
| 40 |
+
31 P000 5 ARG O O 0.000000 25.9990 0
|
| 41 |
+
32 P000 6 LYS N NH1 0.000000 24.0070 0
|
| 42 |
+
33 P000 6 LYS H H 0.000000 25.0080 0
|
| 43 |
+
34 P000 6 LYS CA C1E 0.000000 23.0190 0
|
| 44 |
+
35 P000 6 LYS CB A3K 0.000000 42.0810 0
|
| 45 |
+
36 P000 6 LYS CC QDK 1.000000 31.0580 0
|
| 46 |
+
37 P000 6 LYS C C 0.000000 22.0110 0
|
| 47 |
+
38 P000 6 LYS O O 0.000000 25.9990 0
|
| 48 |
+
39 P000 7 GLU N NH1 0.000000 24.0070 0
|
| 49 |
+
40 P000 7 GLU H H 0.000000 25.0080 0
|
| 50 |
+
41 P000 7 GLU CA C1E 0.000000 23.0190 0
|
| 51 |
+
42 P000 7 GLU CB QAE -1.000000 72.0630 0
|
| 52 |
+
43 P000 7 GLU C C 0.000000 22.0110 0
|
| 53 |
+
44 P000 7 GLU O O 0.000000 25.9990 0
|
| 54 |
+
45 P000 8 ARG N NH1 0.000000 24.0070 0
|
| 55 |
+
46 P000 8 ARG H H 0.000000 25.0080 0
|
| 56 |
+
47 P000 8 ARG CA C1E 0.000000 23.0190 0
|
| 57 |
+
48 P000 8 ARG CB A3R 0.000000 42.0810 0
|
| 58 |
+
49 P000 8 ARG CC QDR 1.000000 59.0720 0
|
| 59 |
+
50 P000 8 ARG C C 0.000000 22.0110 0
|
| 60 |
+
51 P000 8 ARG O O 0.000000 25.9990 0
|
| 61 |
+
52 P000 9 GLU N NH1 0.000000 24.0070 0
|
| 62 |
+
53 P000 9 GLU H H 0.000000 25.0080 0
|
| 63 |
+
54 P000 9 GLU CA C1E 0.000000 23.0190 0
|
| 64 |
+
55 P000 9 GLU CB QAE -1.000000 72.0630 0
|
| 65 |
+
56 P000 9 GLU C C 0.000000 22.0110 0
|
| 66 |
+
57 P000 9 GLU O O 0.000000 25.9990 0
|
| 67 |
+
58 P000 10 ALA N NH1 0.000000 24.0070 0
|
| 68 |
+
59 P000 10 ALA H H 0.000000 25.0080 0
|
| 69 |
+
60 P000 10 ALA CA C1E 0.000000 23.0190 0
|
| 70 |
+
61 P000 10 ALA CB C3E 0.000000 25.0350 0
|
| 71 |
+
62 P000 10 ALA C C 0.000000 22.0110 0
|
| 72 |
+
63 P000 10 ALA O O 0.000000 25.9990 0
|
| 73 |
+
64 P000 11 ALA N NH1 0.000000 24.0070 0
|
| 74 |
+
65 P000 11 ALA H H 0.000000 25.0080 0
|
| 75 |
+
66 P000 11 ALA CA C1E 0.000000 23.0190 0
|
| 76 |
+
67 P000 11 ALA CB C3E 0.000000 25.0350 0
|
| 77 |
+
68 P000 11 ALA C C 0.000000 22.0110 0
|
| 78 |
+
69 P000 11 ALA O O 0.000000 25.9990 0
|
| 79 |
+
70 P000 12 ALA N NH1 0.000000 24.0070 0
|
| 80 |
+
71 P000 12 ALA H H 0.000000 25.0080 0
|
| 81 |
+
72 P000 12 ALA CA C1E 0.000000 23.0190 0
|
| 82 |
+
73 P000 12 ALA CB C3E 0.000000 25.0350 0
|
| 83 |
+
74 P000 12 ALA C C 0.000000 22.0110 0
|
| 84 |
+
75 P000 12 ALA O O 0.000000 25.9990 0
|
| 85 |
+
76 P000 13 ALA N NH1 0.000000 24.0070 0
|
| 86 |
+
77 P000 13 ALA H H 0.000000 25.0080 0
|
| 87 |
+
78 P000 13 ALA CA C1E 0.000000 23.0190 0
|
| 88 |
+
79 P000 13 ALA CB C3E 0.000000 25.0350 0
|
| 89 |
+
80 P000 13 ALA C C 0.000000 22.0110 0
|
| 90 |
+
81 P000 13 ALA O O 0.000000 25.9990 0
|
| 91 |
+
82 P000 14 ALA N NH1 0.000000 24.0070 0
|
| 92 |
+
83 P000 14 ALA H H 0.000000 25.0080 0
|
| 93 |
+
84 P000 14 ALA CA C1E 0.000000 23.0190 0
|
| 94 |
+
85 P000 14 ALA CB C3E 0.000000 25.0350 0
|
| 95 |
+
86 P000 14 ALA C C 0.000000 22.0110 0
|
| 96 |
+
87 P000 14 ALA O O 0.000000 25.9990 0
|
| 97 |
+
88 P000 15 ALA N NH1 0.000000 24.0070 0
|
| 98 |
+
89 P000 15 ALA H H 0.000000 25.0080 0
|
| 99 |
+
90 P000 15 ALA CA C1E 0.000000 23.0190 0
|
| 100 |
+
91 P000 15 ALA CB C3E 0.000000 25.0350 0
|
| 101 |
+
92 P000 15 ALA C C 0.000000 22.0110 0
|
| 102 |
+
93 P000 15 ALA O O 0.000000 25.9990 0
|
| 103 |
+
94 P000 16 ALA N NH1 0.000000 24.0070 0
|
| 104 |
+
95 P000 16 ALA H H 0.000000 25.0080 0
|
| 105 |
+
96 P000 16 ALA CA C1E 0.000000 23.0190 0
|
| 106 |
+
97 P000 16 ALA CB C3E 0.000000 25.0350 0
|
| 107 |
+
98 P000 16 ALA C C 0.000000 22.0110 0
|
| 108 |
+
99 P000 16 ALA O O 0.000000 25.9990 0
|
| 109 |
+
100 P000 17 ALA N NH1 0.000000 24.0070 0
|
| 110 |
+
101 P000 17 ALA H H 0.000000 25.0080 0
|
| 111 |
+
102 P000 17 ALA CA C1E 0.000000 23.0190 0
|
| 112 |
+
103 P000 17 ALA CB C3E 0.000000 25.0350 0
|
| 113 |
+
104 P000 17 ALA C C 0.000000 22.0110 0
|
| 114 |
+
105 P000 17 ALA O O 0.000000 25.9990 0
|
| 115 |
+
106 P000 18 ALA N NH1 0.000000 24.0070 0
|
| 116 |
+
107 P000 18 ALA H H 0.000000 25.0080 0
|
| 117 |
+
108 P000 18 ALA CA C1E 0.000000 23.0190 0
|
| 118 |
+
109 P000 18 ALA CB C3E 0.000000 25.0350 0
|
| 119 |
+
110 P000 18 ALA C C 0.000000 22.0110 0
|
| 120 |
+
111 P000 18 ALA O O 0.000000 25.9990 0
|
| 121 |
+
112 P000 19 VAL N NH1 0.000000 24.0070 0
|
| 122 |
+
113 P000 19 VAL H H 0.000000 25.0080 0
|
| 123 |
+
114 P000 19 VAL CA C1E 0.000000 23.0190 0
|
| 124 |
+
115 P000 19 VAL CB A2V 0.000000 43.0890 0
|
| 125 |
+
116 P000 19 VAL C C 0.000000 22.0110 0
|
| 126 |
+
117 P000 19 VAL O O 0.000000 25.9990 0
|
| 127 |
+
118 P000 20 ALA N NH1 0.000000 24.0070 0
|
| 128 |
+
119 P000 20 ALA H H 0.000000 25.0080 0
|
| 129 |
+
120 P000 20 ALA CA C1E 0.000000 23.0190 0
|
| 130 |
+
121 P000 20 ALA CB C3E 0.000000 25.0350 0
|
| 131 |
+
122 P000 20 ALA C C 0.000000 22.0110 0
|
| 132 |
+
123 P000 20 ALA O O 0.000000 25.9990 0
|
| 133 |
+
124 P000 21 SER N NH1 0.000000 24.0070 0
|
| 134 |
+
125 P000 21 SER H H 0.000000 25.0080 0
|
| 135 |
+
126 P000 21 SER CA C1E 0.000000 23.0190 0
|
| 136 |
+
127 P000 21 SER CB P1S 0.000000 31.0340 0
|
| 137 |
+
128 P000 21 SER C C 0.000000 22.0110 0
|
| 138 |
+
129 P000 21 SER O O 0.000000 25.9990 0
|
| 139 |
+
130 P000 22 SER N NH1 0.000000 24.0070 0
|
| 140 |
+
131 P000 22 SER H H 0.000000 25.0080 0
|
| 141 |
+
132 P000 22 SER CA C1E 0.000000 23.0190 0
|
| 142 |
+
133 P000 22 SER CB P1S 0.000000 31.0340 0
|
| 143 |
+
134 P000 22 SER C C 0.000000 22.0110 0
|
| 144 |
+
135 P000 22 SER O O 0.000000 25.9990 0
|
| 145 |
+
136 P000 23 GLU N NH1 0.000000 24.0070 0
|
| 146 |
+
137 P000 23 GLU H H 0.000000 25.0080 0
|
| 147 |
+
138 P000 23 GLU CA C1E 0.000000 23.0190 0
|
| 148 |
+
139 P000 23 GLU CB QAE -1.000000 72.0630 0
|
| 149 |
+
140 P000 23 GLU C C 0.000000 22.0110 0
|
| 150 |
+
141 P000 23 GLU O O 0.000000 25.9990 0
|
| 151 |
+
142 P000 24 PRO N N 0.000000 24.0070 0
|
| 152 |
+
143 P000 24 PRO CA C1E 0.000000 23.0190 0
|
| 153 |
+
144 P000 24 PRO CB A2P 0.000000 42.0810 0
|
| 154 |
+
145 P000 24 PRO C C 0.000000 22.0110 0
|
| 155 |
+
146 P000 24 PRO O O 0.000000 25.9990 0
|
| 156 |
+
147 P000 25 GLY N NH1 0.000000 24.0070 0
|
| 157 |
+
148 P000 25 GLY H H 0.000000 25.0080 0
|
| 158 |
+
149 P000 25 GLY CA C2E 0.000000 24.0270 0
|
| 159 |
+
150 P000 25 GLY C C 0.000000 22.0110 0
|
| 160 |
+
151 P000 25 GLY O O 0.000000 25.9990 0
|
| 161 |
+
152 P000 26 ASN N NH1 0.000000 24.0070 0
|
| 162 |
+
153 P000 26 ASN H H 0.000000 25.0080 0
|
| 163 |
+
154 P000 26 ASN CA C1E 0.000000 23.0190 0
|
| 164 |
+
155 P000 26 ASN CB P5N 0.000000 58.0600 0
|
| 165 |
+
156 P000 26 ASN C C 0.000000 22.0110 0
|
| 166 |
+
157 P000 26 ASN O O 0.000000 25.9990 0
|
| 167 |
+
158 P000 27 PRO N N 0.000000 24.0070 0
|
| 168 |
+
159 P000 27 PRO CA C1E 0.000000 23.0190 0
|
| 169 |
+
160 P000 27 PRO CB A2P 0.000000 42.0810 0
|
| 170 |
+
161 P000 27 PRO C C 0.000000 22.0110 0
|
| 171 |
+
162 P000 27 PRO O O 0.000000 25.9990 0
|
| 172 |
+
163 P000 28 LEU N NH1 0.000000 24.0070 0
|
| 173 |
+
164 P000 28 LEU H H 0.000000 25.0080 0
|
| 174 |
+
165 P000 28 LEU CA C1E 0.000000 23.0190 0
|
| 175 |
+
166 P000 28 LEU CB A1L 0.000000 57.1160 0
|
| 176 |
+
167 P000 28 LEU C C 0.000000 22.0110 0
|
| 177 |
+
168 P000 28 LEU O O 0.000000 25.9990 0
|
| 178 |
+
169 P000 29 GLU N NH1 0.000000 24.0070 0
|
| 179 |
+
170 P000 29 GLU H H 0.000000 25.0080 0
|
| 180 |
+
171 P000 29 GLU CA C1E 0.000000 23.0190 0
|
| 181 |
+
172 P000 29 GLU CB QAE -1.000000 72.0630 0
|
| 182 |
+
173 P000 29 GLU C C 0.000000 22.0110 0
|
| 183 |
+
174 P000 29 GLU O O 0.000000 25.9990 0
|
| 184 |
+
175 P000 30 ALA N NH1 0.000000 24.0070 0
|
| 185 |
+
176 P000 30 ALA H H 0.000000 25.0080 0
|
| 186 |
+
177 P000 30 ALA CA C1E 0.000000 23.0190 0
|
| 187 |
+
178 P000 30 ALA CB C3E 0.000000 25.0350 0
|
| 188 |
+
179 P000 30 ALA C C 0.000000 22.0110 0
|
| 189 |
+
180 P000 30 ALA O O -1.000000 25.9990 0
|
| 190 |
+
|
| 191 |
+
181 !NBOND: bonds
|
| 192 |
+
1 3 1 2 3 5 3 4
|
| 193 |
+
5 7 5 6 7 9 7 8
|
| 194 |
+
9 11 9 10 11 13 11 12
|
| 195 |
+
13 15 13 14 15 17 15 16
|
| 196 |
+
17 19 17 18 19 21 19 20
|
| 197 |
+
21 23 21 22 23 25 23 24
|
| 198 |
+
25 27 25 26 27 30 27 28
|
| 199 |
+
28 29 30 32 30 31 32 34
|
| 200 |
+
32 33 34 37 34 35 35 36
|
| 201 |
+
37 39 37 38 39 41 39 40
|
| 202 |
+
41 43 41 42 43 45 43 44
|
| 203 |
+
45 47 45 46 47 50 47 48
|
| 204 |
+
48 49 50 52 50 51 52 54
|
| 205 |
+
52 53 54 56 54 55 56 58
|
| 206 |
+
56 57 58 60 58 59 60 62
|
| 207 |
+
60 61 62 64 62 63 64 66
|
| 208 |
+
64 65 66 68 66 67 68 70
|
| 209 |
+
68 69 70 72 70 71 72 74
|
| 210 |
+
72 73 74 76 74 75 76 78
|
| 211 |
+
76 77 78 80 78 79 80 82
|
| 212 |
+
80 81 82 84 82 83 84 86
|
| 213 |
+
84 85 86 88 86 87 88 90
|
| 214 |
+
88 89 90 92 90 91 92 94
|
| 215 |
+
92 93 94 96 94 95 96 98
|
| 216 |
+
96 97 98 100 98 99 100 102
|
| 217 |
+
100 101 102 104 102 103 104 106
|
| 218 |
+
104 105 106 108 106 107 108 110
|
| 219 |
+
108 109 110 112 110 111 112 114
|
| 220 |
+
112 113 114 116 114 115 116 118
|
| 221 |
+
116 117 118 120 118 119 120 122
|
| 222 |
+
120 121 122 124 122 123 124 126
|
| 223 |
+
124 125 126 128 126 127 128 130
|
| 224 |
+
128 129 130 132 130 131 132 134
|
| 225 |
+
132 133 134 136 134 135 136 138
|
| 226 |
+
136 137 138 140 138 139 140 142
|
| 227 |
+
140 141 142 143 142 144 143 145
|
| 228 |
+
143 144 145 147 145 146 147 149
|
| 229 |
+
147 148 149 150 150 152 150 151
|
| 230 |
+
152 154 152 153 154 156 154 155
|
| 231 |
+
156 158 156 157 158 159 158 160
|
| 232 |
+
159 161 159 160 161 163 161 162
|
| 233 |
+
163 165 163 164 165 167 165 166
|
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|
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179 180
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232 !NTHETA: angles
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1 3 5 2 1 3 3 5 6
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3 5 7 5 7 8 5 7 9
|
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5 3 4 6 5 7 7 9 11
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|
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179 177 178
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284 !NPHI: dihedrals
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1 3 5 7 1 3 5 6
|
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|
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0 !NACC: acceptors
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0 !NNB
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1 0 !NGRP
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0 0 0
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25 !NCRTERM: cross-terms
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5 7 9 11 7 9 11 13
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