1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LET LET '(Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-O' peptide 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LET
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LET N N NH2 0.000 0.000 0.000 0.000
LET HN1 H H 0.000 -0.315 0.868 0.416
LET HN2 H H 0.000 -0.165 -0.874 0.482
LET CA C CH1 0.000 0.689 0.010 -1.289
LET HA H H 0.000 1.734 -0.290 -1.123
LET CB C CH2 0.000 0.055 -0.983 -2.274
LET HBC1 H H 0.000 0.166 -1.978 -1.837
LET HBC2 H H 0.000 0.634 -0.927 -3.198
LET CG C CH2 0.000 -1.427 -0.719 -2.580
LET HGC1 H H 0.000 -1.517 0.264 -3.046
LET HGC2 H H 0.000 -1.983 -0.727 -1.640
LET CD C CH2 0.000 -1.994 -1.787 -3.521
LET HDC1 H H 0.000 -1.867 -2.759 -3.040
LET HDC2 H H 0.000 -1.415 -1.761 -4.446
LET CE C CH2 0.000 -3.469 -1.564 -3.836
LET HEC1 H H 0.000 -3.810 -2.335 -4.530
LET HEC2 H H 0.000 -3.594 -0.581 -4.296
LET NZ N N 0.000 -4.257 -1.632 -2.604
LET C4 C C 0.000 -5.533 -1.510 -2.676
LET C3 C CH2 0.000 -6.128 -1.301 -4.060
LET H3C1 H H 0.000 -7.097 -1.803 -4.106
LET H3C2 H H 0.000 -5.457 -1.741 -4.801
LET C2 C CH2 0.000 -6.309 0.182 -4.353
LET H2C1 H H 0.000 -5.332 0.668 -4.291
LET H2C2 H H 0.000 -6.973 0.605 -3.597
LET C1 C C 0.000 -6.897 0.406 -5.724
LET O2 O OC -0.500 -7.222 -0.518 -6.503
LET O1 O OC -0.500 -7.040 1.618 -5.996
LET C5 C CH2 0.000 -6.498 -1.567 -1.510
LET H5C1 H H 0.000 -6.110 -2.232 -0.735
LET H5C2 H H 0.000 -7.472 -1.930 -1.846
LET O6 O O2 0.000 -6.635 -0.260 -0.987
LET C7 C CH2 0.000 -7.530 -0.225 0.120
LET H7C1 H H 0.000 -7.148 -0.883 0.903
LET H7C2 H H 0.000 -8.509 -0.581 -0.208
LET C8 C C 0.000 -7.660 1.185 0.662
LET O7 O O 0.000 -7.043 2.127 0.168
LET C9 C CH2 0.000 -8.606 1.352 1.843
LET H9C1 H H 0.000 -8.249 0.698 2.642
LET H9C2 H H 0.000 -9.595 1.022 1.519
LET C10 C CH2 0.000 -8.688 2.787 2.356
LET H101 H H 0.000 -9.070 3.410 1.545
LET H102 H H 0.000 -7.677 3.108 2.615
LET C11 C C 0.000 -9.587 2.924 3.566
LET O4 O OC -0.500 -9.585 4.096 4.005
LET O3 O OC -0.500 -10.262 2.004 4.078
LET C C C 0.000 0.681 1.428 -1.822
LET O O OC -0.500 0.119 2.414 -1.295
LET OXT O OC -0.500 1.341 1.502 -2.882
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LET N n/a CA START
LET HN1 N . .
LET HN2 N . .
LET CA N C .
LET HA CA . .
LET CB CA CG .
LET HBC1 CB . .
LET HBC2 CB . .
LET CG CB CD .
LET HGC1 CG . .
LET HGC2 CG . .
LET CD CG CE .
LET HDC1 CD . .
LET HDC2 CD . .
LET CE CD NZ .
LET HEC1 CE . .
LET HEC2 CE . .
LET NZ CE C4 .
LET C4 NZ C5 .
LET C3 C4 C2 .
LET H3C1 C3 . .
LET H3C2 C3 . .
LET C2 C3 C1 .
LET H2C1 C2 . .
LET H2C2 C2 . .
LET C1 C2 O1 .
LET O2 C1 . .
LET O1 C1 . .
LET C5 C4 O6 .
LET H5C1 C5 . .
LET H5C2 C5 . .
LET O6 C5 C7 .
LET C7 O6 C8 .
LET H7C1 C7 . .
LET H7C2 C7 . .
LET C8 C7 C9 .
LET O7 C8 . .
LET C9 C8 C10 .
LET H9C1 C9 . .
LET H9C2 C9 . .
LET C10 C9 C11 .
LET H101 C10 . .
LET H102 C10 . .
LET C11 C10 O3 .
LET O4 C11 . .
LET O3 C11 . .
LET C CA . END
LET O C . .
LET OXT C . .
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LET O7 C8 double 1.220 0.020
LET O4 C11 deloc 1.250 0.020
LET O3 C11 deloc 1.250 0.020
LET C11 C10 single 1.510 0.020
LET C10 C9 single 1.524 0.020
LET H101 C10 single 1.092 0.020
LET H102 C10 single 1.092 0.020
LET C9 C8 single 1.510 0.020
LET H9C1 C9 single 1.092 0.020
LET H9C2 C9 single 1.092 0.020
LET C8 C7 single 1.510 0.020
LET C7 O6 single 1.426 0.020
LET H7C1 C7 single 1.092 0.020
LET H7C2 C7 single 1.092 0.020
LET O6 C5 single 1.426 0.020
LET C5 C4 single 1.510 0.020
LET H5C1 C5 single 1.092 0.020
LET H5C2 C5 single 1.092 0.020
LET C3 C4 single 1.510 0.020
LET C4 NZ double 1.260 0.020
LET C2 C3 single 1.524 0.020
LET H3C1 C3 single 1.092 0.020
LET H3C2 C3 single 1.092 0.020
LET C1 C2 single 1.510 0.020
LET H2C1 C2 single 1.092 0.020
LET H2C2 C2 single 1.092 0.020
LET O1 C1 deloc 1.250 0.020
LET O2 C1 deloc 1.250 0.020
LET NZ CE single 1.455 0.020
LET CE CD single 1.524 0.020
LET HEC1 CE single 1.092 0.020
LET HEC2 CE single 1.092 0.020
LET CD CG single 1.524 0.020
LET HDC1 CD single 1.092 0.020
LET HDC2 CD single 1.092 0.020
LET CG CB single 1.524 0.020
LET HGC1 CG single 1.092 0.020
LET HGC2 CG single 1.092 0.020
LET CB CA single 1.524 0.020
LET HBC1 CB single 1.092 0.020
LET HBC2 CB single 1.092 0.020
LET CA N single 1.450 0.020
LET C CA single 1.500 0.020
LET HA CA single 1.099 0.020
LET O C deloc 1.250 0.020
LET OXT C deloc 1.250 0.020
LET HN1 N single 1.010 0.020
LET HN2 N single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LET HN1 N HN2 120.000 3.000
LET HN1 N CA 120.000 3.000
LET HN2 N CA 120.000 3.000
LET N CA HA 109.470 3.000
LET N CA CB 109.470 3.000
LET N CA C 109.470 3.000
LET HA CA CB 108.340 3.000
LET HA CA C 108.810 3.000
LET CB CA C 109.470 3.000
LET CA CB HBC1 109.470 3.000
LET CA CB HBC2 109.470 3.000
LET CA CB CG 111.000 3.000
LET HBC1 CB HBC2 107.900 3.000
LET HBC1 CB CG 109.470 3.000
LET HBC2 CB CG 109.470 3.000
LET CB CG HGC1 109.470 3.000
LET CB CG HGC2 109.470 3.000
LET CB CG CD 111.000 3.000
LET HGC1 CG HGC2 107.900 3.000
LET HGC1 CG CD 109.470 3.000
LET HGC2 CG CD 109.470 3.000
LET CG CD HDC1 109.470 3.000
LET CG CD HDC2 109.470 3.000
LET CG CD CE 111.000 3.000
LET HDC1 CD HDC2 107.900 3.000
LET HDC1 CD CE 109.470 3.000
LET HDC2 CD CE 109.470 3.000
LET CD CE HEC1 109.470 3.000
LET CD CE HEC2 109.470 3.000
LET CD CE NZ 105.000 3.000
LET HEC1 CE HEC2 107.900 3.000
LET HEC1 CE NZ 109.470 3.000
LET HEC2 CE NZ 109.470 3.000
LET CE NZ C4 127.000 3.000
LET NZ C4 C3 116.500 3.000
LET NZ C4 C5 116.500 3.000
LET C3 C4 C5 120.000 3.000
LET C4 C3 H3C1 109.470 3.000
LET C4 C3 H3C2 109.470 3.000
LET C4 C3 C2 109.470 3.000
LET H3C1 C3 H3C2 107.900 3.000
LET H3C1 C3 C2 109.470 3.000
LET H3C2 C3 C2 109.470 3.000
LET C3 C2 H2C1 109.470 3.000
LET C3 C2 H2C2 109.470 3.000
LET C3 C2 C1 109.470 3.000
LET H2C1 C2 H2C2 107.900 3.000
LET H2C1 C2 C1 109.470 3.000
LET H2C2 C2 C1 109.470 3.000
LET C2 C1 O2 118.500 3.000
LET C2 C1 O1 118.500 3.000
LET O2 C1 O1 123.000 3.000
LET C4 C5 H5C1 109.470 3.000
LET C4 C5 H5C2 109.470 3.000
LET C4 C5 O6 109.470 3.000
LET H5C1 C5 H5C2 107.900 3.000
LET H5C1 C5 O6 109.470 3.000
LET H5C2 C5 O6 109.470 3.000
LET C5 O6 C7 111.800 3.000
LET O6 C7 H7C1 109.470 3.000
LET O6 C7 H7C2 109.470 3.000
LET O6 C7 C8 109.470 3.000
LET H7C1 C7 H7C2 107.900 3.000
LET H7C1 C7 C8 109.470 3.000
LET H7C2 C7 C8 109.470 3.000
LET C7 C8 O7 120.500 3.000
LET C7 C8 C9 120.000 3.000
LET O7 C8 C9 120.500 3.000
LET C8 C9 H9C1 109.470 3.000
LET C8 C9 H9C2 109.470 3.000
LET C8 C9 C10 109.470 3.000
LET H9C1 C9 H9C2 107.900 3.000
LET H9C1 C9 C10 109.470 3.000
LET H9C2 C9 C10 109.470 3.000
LET C9 C10 H101 109.470 3.000
LET C9 C10 H102 109.470 3.000
LET C9 C10 C11 109.470 3.000
LET H101 C10 H102 107.900 3.000
LET H101 C10 C11 109.470 3.000
LET H102 C10 C11 109.470 3.000
LET C10 C11 O4 118.500 3.000
LET C10 C11 O3 118.500 3.000
LET O4 C11 O3 123.000 3.000
LET CA C O 118.500 3.000
LET CA C OXT 118.500 3.000
LET O C OXT 123.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LET var_1 HN2 N CA C 175.000 20.000 1
LET var_2 N CA CB CG 59.439 20.000 3
LET var_3 CA CB CG CD -177.587 20.000 3
LET var_4 CB CG CD CE 179.450 20.000 3
LET var_5 CG CD CE NZ -61.426 20.000 3
LET var_6 CD CE NZ C4 -177.788 20.000 1
LET CONST_1 CE NZ C4 C5 180.000 0.000 0
LET var_7 NZ C4 C3 C2 -94.166 20.000 3
LET var_8 C4 C3 C2 C1 179.941 20.000 3
LET var_9 C3 C2 C1 O1 -179.180 20.000 3
LET var_10 NZ C4 C5 O6 88.593 20.000 3
LET var_11 C4 C5 O6 C7 179.996 20.000 1
LET var_12 C5 O6 C7 C8 179.999 20.000 1
LET var_13 O6 C7 C8 C9 179.407 20.000 3
LET var_14 C7 C8 C9 C10 179.469 20.000 3
LET var_15 C8 C9 C10 C11 -177.601 20.000 3
LET var_16 C9 C10 C11 O3 -3.624 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LET chir_01 CA CB N C positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LET plan-1 C11 0.020
LET plan-1 O4 0.020
LET plan-1 O3 0.020
LET plan-1 C10 0.020
LET plan-2 C8 0.020
LET plan-2 O7 0.020
LET plan-2 C9 0.020
LET plan-2 C7 0.020
LET plan-3 C4 0.020
LET plan-3 C5 0.020
LET plan-3 C3 0.020
LET plan-3 NZ 0.020
LET plan-3 CE 0.020
LET plan-4 C1 0.020
LET plan-4 C2 0.020
LET plan-4 O1 0.020
LET plan-4 O2 0.020
LET plan-5 N 0.020
LET plan-5 CA 0.020
LET plan-5 HN1 0.020
LET plan-5 HN2 0.020
LET plan-6 C 0.020
LET plan-6 CA 0.020
LET plan-6 O 0.020
LET plan-6 OXT 0.020
# ------------------------------------------------------
|
