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
|
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
CS4 CS4 'S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPY' peptide 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS4
#
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
CS4 N N NH2 0.000 0.000 0.000 0.000
CS4 HN1 H H 0.000 0.329 0.442 0.845
CS4 HN2 H H 0.000 -0.564 -0.835 0.049
CS4 CA C CH1 0.000 0.338 0.564 -1.283
CS4 HA H H 0.000 1.027 -0.142 -1.767
CS4 CB C CH2 0.000 -0.884 0.681 -2.197
CS4 HB2 H H 0.000 -1.344 -0.308 -2.250
CS4 HB3 H H 0.000 -0.522 0.967 -3.187
CS4 SG S S2 0.000 -2.117 1.898 -1.624
CS4 C1J C CH2 0.000 -3.292 1.730 -2.986
CS4 H1J1 H H 0.000 -3.628 0.692 -3.022
CS4 H1J2 H H 0.000 -2.775 1.977 -3.916
CS4 C1K C CH2 0.000 -4.497 2.651 -2.811
CS4 H1K1 H H 0.000 -4.989 2.367 -1.879
CS4 H1K2 H H 0.000 -5.171 2.464 -3.649
CS4 C1N C C 0.000 -4.137 4.131 -2.767
CS4 O1C O O 0.000 -3.142 4.582 -3.330
CS4 C1Q C CR6 0.000 -5.037 5.063 -2.032
CS4 C1H C CR16 0.000 -6.381 4.767 -1.967
CS4 H1H H H 0.000 -6.774 3.876 -2.440
CS4 C1G C CR16 0.000 -7.226 5.639 -1.279
CS4 H1G H H 0.000 -8.286 5.427 -1.214
CS4 C1O C CR6 0.000 -6.705 6.784 -0.675
CS4 CL1D CL CL 0.000 -7.803 7.824 0.161
CS4 C1P C CR6 0.000 -5.340 7.056 -0.758
CS4 CL1E CL CL 0.000 -4.637 8.458 -0.031
CS4 C1I C CR16 0.000 -4.495 6.185 -1.446
CS4 H1I H H 0.000 -3.433 6.387 -1.518
CS4 C C C 0.000 1.086 1.879 -1.145
CS4 OXT O OC -0.500 1.480 2.341 -2.239
CS4 O O OC -0.500 1.280 2.458 -0.054
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
CS4 N n/a CA START
CS4 HN1 N . .
CS4 HN2 N . .
CS4 CA N C .
CS4 HA CA . .
CS4 CB CA SG .
CS4 HB2 CB . .
CS4 HB3 CB . .
CS4 SG CB C1J .
CS4 C1J SG C1K .
CS4 H1J1 C1J . .
CS4 H1J2 C1J . .
CS4 C1K C1J C1N .
CS4 H1K1 C1K . .
CS4 H1K2 C1K . .
CS4 C1N C1K C1Q .
CS4 O1C C1N . .
CS4 C1Q C1N C1H .
CS4 C1H C1Q C1G .
CS4 H1H C1H . .
CS4 C1G C1H C1O .
CS4 H1G C1G . .
CS4 C1O C1G C1P .
CS4 CL1D C1O . .
CS4 C1P C1O C1I .
CS4 CL1E C1P . .
CS4 C1I C1P H1I .
CS4 H1I C1I . .
CS4 C CA . END
CS4 OXT C . .
CS4 O C . .
CS4 C1Q C1I . ADD
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
CS4 OXT C deloc 1.250 0.020
CS4 C CA single 1.500 0.020
CS4 O C deloc 1.250 0.020
CS4 CB CA single 1.524 0.020
CS4 CA N single 1.450 0.020
CS4 HA CA single 1.099 0.020
CS4 SG CB single 1.762 0.020
CS4 HB2 CB single 1.092 0.020
CS4 HB3 CB single 1.092 0.020
CS4 C1J SG single 1.762 0.020
CS4 C1K C1J single 1.524 0.020
CS4 H1J1 C1J single 1.092 0.020
CS4 H1J2 C1J single 1.092 0.020
CS4 C1N C1K single 1.510 0.020
CS4 H1K1 C1K single 1.092 0.020
CS4 H1K2 C1K single 1.092 0.020
CS4 C1Q C1N single 1.500 0.020
CS4 O1C C1N double 1.220 0.020
CS4 C1H C1Q double 1.390 0.020
CS4 C1Q C1I single 1.390 0.020
CS4 C1I C1P double 1.390 0.020
CS4 H1I C1I single 1.083 0.020
CS4 C1G C1H single 1.390 0.020
CS4 H1H C1H single 1.083 0.020
CS4 C1O C1G double 1.390 0.020
CS4 H1G C1G single 1.083 0.020
CS4 CL1D C1O single 1.795 0.020
CS4 C1P C1O single 1.487 0.020
CS4 CL1E C1P single 1.795 0.020
CS4 HN1 N single 1.010 0.020
CS4 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
CS4 HN1 N HN2 120.000 3.000
CS4 HN1 N CA 120.000 3.000
CS4 HN2 N CA 120.000 3.000
CS4 N CA HA 109.470 3.000
CS4 N CA CB 109.470 3.000
CS4 N CA C 109.470 3.000
CS4 HA CA CB 108.340 3.000
CS4 HA CA C 108.810 3.000
CS4 CB CA C 109.470 3.000
CS4 CA CB HB2 109.470 3.000
CS4 CA CB HB3 109.470 3.000
CS4 CA CB SG 109.500 3.000
CS4 HB2 CB HB3 107.900 3.000
CS4 HB2 CB SG 109.500 3.000
CS4 HB3 CB SG 109.500 3.000
CS4 CB SG C1J 98.110 3.000
CS4 SG C1J H1J1 109.500 3.000
CS4 SG C1J H1J2 109.500 3.000
CS4 SG C1J C1K 109.500 3.000
CS4 H1J1 C1J H1J2 107.900 3.000
CS4 H1J1 C1J C1K 109.470 3.000
CS4 H1J2 C1J C1K 109.470 3.000
CS4 C1J C1K H1K1 109.470 3.000
CS4 C1J C1K H1K2 109.470 3.000
CS4 C1J C1K C1N 109.470 3.000
CS4 H1K1 C1K H1K2 107.900 3.000
CS4 H1K1 C1K C1N 109.470 3.000
CS4 H1K2 C1K C1N 109.470 3.000
CS4 C1K C1N O1C 120.500 3.000
CS4 C1K C1N C1Q 120.000 3.000
CS4 O1C C1N C1Q 120.500 3.000
CS4 C1N C1Q C1H 120.000 3.000
CS4 C1N C1Q C1I 120.000 3.000
CS4 C1H C1Q C1I 120.000 3.000
CS4 C1Q C1H H1H 120.000 3.000
CS4 C1Q C1H C1G 120.000 3.000
CS4 H1H C1H C1G 120.000 3.000
CS4 C1H C1G H1G 120.000 3.000
CS4 C1H C1G C1O 120.000 3.000
CS4 H1G C1G C1O 120.000 3.000
CS4 C1G C1O CL1D 120.000 3.000
CS4 C1G C1O C1P 120.000 3.000
CS4 CL1D C1O C1P 120.000 3.000
CS4 C1O C1P CL1E 120.000 3.000
CS4 C1O C1P C1I 120.000 3.000
CS4 CL1E C1P C1I 120.000 3.000
CS4 C1P C1I H1I 120.000 3.000
CS4 C1P C1I C1Q 120.000 3.000
CS4 H1I C1I C1Q 120.000 3.000
CS4 CA C OXT 118.500 3.000
CS4 CA C O 118.500 3.000
CS4 OXT C O 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
CS4 var_1 HN2 N CA C 175.000 20.000 1
CS4 var_2 N CA CB SG 67.246 20.000 3
CS4 var_3 CA CB SG C1J 178.286 20.000 1
CS4 var_4 CB SG C1J C1K 179.989 20.000 1
CS4 var_5 SG C1J C1K C1N 60.766 20.000 3
CS4 var_6 C1J C1K C1N C1Q -153.320 20.000 3
CS4 var_7 C1K C1N C1Q C1H -30.057 20.000 1
CS4 CONST_1 C1N C1Q C1I C1P 180.000 0.000 0
CS4 CONST_2 C1N C1Q C1H C1G 180.000 0.000 0
CS4 CONST_3 C1Q C1H C1G C1O 0.000 0.000 0
CS4 CONST_4 C1H C1G C1O C1P 0.000 0.000 0
CS4 CONST_5 C1G C1O C1P C1I 0.000 0.000 0
CS4 CONST_6 C1O C1P C1I C1Q 0.000 0.000 0
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
CS4 chir_01 CA C N CB negativ
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
CS4 plan-1 C 0.020
CS4 plan-1 OXT 0.020
CS4 plan-1 CA 0.020
CS4 plan-1 O 0.020
CS4 plan-2 N 0.020
CS4 plan-2 CA 0.020
CS4 plan-2 HN1 0.020
CS4 plan-2 HN2 0.020
CS4 plan-3 C1N 0.020
CS4 plan-3 C1K 0.020
CS4 plan-3 O1C 0.020
CS4 plan-3 C1Q 0.020
CS4 plan-4 C1Q 0.020
CS4 plan-4 C1N 0.020
CS4 plan-4 C1I 0.020
CS4 plan-4 C1H 0.020
CS4 plan-4 C1G 0.020
CS4 plan-4 C1O 0.020
CS4 plan-4 C1P 0.020
CS4 plan-4 H1I 0.020
CS4 plan-4 H1H 0.020
CS4 plan-4 H1G 0.020
CS4 plan-4 CL1D 0.020
CS4 plan-4 CL1E 0.020
# ------------------------------------------------------
|
