NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
54513 |
3cti   |
cing | 2-parsed | STAR | distance | NOE | simple |
data_3cti_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_3cti
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_3cti 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_3cti
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 3cti "Master copy" parsed_3cti
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_3cti
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 3cti.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_3cti 1
1 3cti.mr . . XPLOR/CNS 2 distance "NOE build-up" simple 0 parsed_3cti 1
1 3cti.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_3cti 1
1 3cti.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_3cti 1
1 3cti.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_3cti 1
1 3cti.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_3cti 1
1 3cti.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_3cti 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_3cti
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
ASSIGN ( resid 3 and name HN )
( resid 2 and name HN ) 0.29861D+01 0.30000D+00
;
1 1 2 63 parsed_3cti 1
2
;
ASSIGN ( resid 6 and name HN )
( resid 5 and name HN ) 0.11842D+01 0.30000D+00
;
3 1 4 63 parsed_3cti 1
3
;
ASSIGN ( resid 7 and name HN )
( resid 6 and name HN ) 0.15869D+01 0.30000D+00
;
5 1 6 63 parsed_3cti 1
4
;
ASSIGN ( resid 8 and name HN )
( resid 7 and name HN ) 0.25334D+01 0.30000D+00
;
7 1 8 63 parsed_3cti 1
5
;
ASSIGN ( resid 9 and name HN )
( resid 8 and name HN ) 0.11842D+01 0.30000D+00
;
9 1 10 63 parsed_3cti 1
6
;
ASSIGN ( resid 10 and name HN )
( resid 9 and name HN ) 0.15869D+01 0.30000D+00
;
11 1 12 63 parsed_3cti 1
7
;
ASSIGN ( resid 11 and name HN )
( resid 10 and name HN ) 0.68607D+00 0.30000D+00
;
13 1 14 63 parsed_3cti 1
8
;
ASSIGN ( resid 16 and name HN )
( resid 15 and name HN ) 0.13489D+02 0.30000D+00
;
15 1 16 63 parsed_3cti 1
9
;
ASSIGN ( resid 17 and name HN )
( resid 16 and name HN ) 0.18473D+01 0.30000D+00
;
17 1 18 63 parsed_3cti 1
10
;
ASSIGN ( resid 18 and name HN )
( resid 17 and name HN ) 0.13489D+02 0.30000D+00
;
19 1 20 63 parsed_3cti 1
11
;
ASSIGN ( resid 19 and name HN )
( resid 18 and name HN ) 0.13489D+02 0.30000D+00
;
21 1 22 63 parsed_3cti 1
12
;
ASSIGN ( resid 21 and name HN )
( resid 20 and name HN ) 0.18473D+01 0.30000D+00
;
23 1 24 63 parsed_3cti 1
13
;
ASSIGN ( resid 22 and name HN )
( resid 21 and name HN ) 0.78278D+00 0.30000D+00
;
25 1 26 63 parsed_3cti 1
14
;
ASSIGN ( resid 23 and name HN )
( resid 22 and name HN ) 0.11842D+01 0.30000D+00
;
27 1 28 63 parsed_3cti 1
15
;
ASSIGN ( resid 24 and name HN )
( resid 23 and name HN ) 0.68607D+00 0.30000D+00
;
29 1 30 63 parsed_3cti 1
16
;
ASSIGN ( resid 28 and name HN )
( resid 27 and name HN ) 0.78278D+00 0.30000D+00
;
31 1 32 63 parsed_3cti 1
17
;
ASSIGN ( resid 29 and name HN )
( resid 28 and name HN ) 0.10283D+01 0.30000D+00
;
33 1 34 63 parsed_3cti 1
18
;
ASSIGN ( resid 2 and name HN )
( resid 1 and name HA ) 0.13489D+02 0.30000D+00
;
35 1 36 63 parsed_3cti 1
19
;
ASSIGN ( resid 11 and name HN )
( resid 10 and name HA ) 0.34013D+02 0.30000D+00
;
37 1 38 63 parsed_3cti 1
20
;
ASSIGN ( resid 13 and name HN )
( resid 12 and name HA ) 0.26624D+02 0.30000D+00
;
39 1 40 63 parsed_3cti 1
21
;
ASSIGN ( resid 17 and name HN )
( resid 16 and name HA ) 0.26624D+02 0.30000D+00
;
41 1 42 63 parsed_3cti 1
22
;
ASSIGN ( resid 20 and name HN )
( resid 19 and name HA ) 0.25334D+01 0.30000D+00
;
43 1 44 63 parsed_3cti 1
23
;
ASSIGN ( resid 23 and name HN )
( resid 22 and name HA ) 0.26624D+02 0.30000D+00
;
45 1 46 63 parsed_3cti 1
24
;
ASSIGN ( resid 26 and name HN )
( resid 25 and name HA ) 0.73239D+01 0.30000D+00
;
47 1 48 63 parsed_3cti 1
25
;
ASSIGN ( resid 16 and name HN )
( resid 14 and name HA ) 0.35359D+01 0.30000D+00
;
49 1 50 63 parsed_3cti 1
26
;
ASSIGN ( resid 6 and name HN )
( resid 5 and name HG# ) 0.42077D+01 0.30000D+00 !!! #
;
51 1 52 70 parsed_3cti 1
27
;
ASSIGN ( resid 28 and name HN )
( resid 27 and name HD# ) 0.73239D+01 0.30000D+00 !!! #
;
53 1 54 70 parsed_3cti 1
28
;
ASSIGN ( resid 25 and name HN )
( resid 27 and name HN ) 0.15869D+01 0.30000D+00
;
55 1 56 63 parsed_3cti 1
29
;
ASSIGN ( resid 12 and name HN )
( resid 15 and name HN ) 0.29861D+01 0.30000D+00
;
57 1 58 63 parsed_3cti 1
30
;
ASSIGN ( resid 13 and name HN )
( resid 15 and name HN ) 0.78278D+00 0.30000D+00
;
59 1 60 63 parsed_3cti 1
31
;
ASSIGN ( resid 19 and name HN )
( resid 19 and name HG# ) 0.21041D+02 0.30000D+00 !!! #, b->g
;
61 1 62 76 parsed_3cti 1
32
;
ASSIGN ( resid 5 and name HN )
( resid 5 and name HG# ) 0.16778D+02 0.30000D+00 !!! #
;
63 1 64 70 parsed_3cti 1
33
;
ASSIGN ( resid 5 and name HN )
( resid 5 and name HD# ) 0.68607D+00 0.30000D+00 !!! #
;
65 1 66 70 parsed_3cti 1
34
;
ASSIGN ( resid 19 and name HN )
( resid 19 and name HG# ) 0.13489D+02 0.30000D+00 !!! #
;
67 1 68 70 parsed_3cti 1
35
;
ASSIGN ( resid 20 and name HA )
( resid 3 and name HB1 ) 0.31949D+01 0.30000D+00
;
69 1 70 63 parsed_3cti 1
36
;
ASSIGN ( resid 20 and name HA )
( resid 3 and name HB2 ) 0.29861D+01 0.30000D+00
;
71 1 72 63 parsed_3cti 1
37
;
ASSIGN ( resid 7 and name HN )
( resid 7 and name HG ) 0.16778D+02 0.30000D+00
;
73 1 74 63 parsed_3cti 1
38
;
ASSIGN ( resid 9 and name HA )
( resid 9 and name HB1 ) 0.26624D+02 0.30000D+00
;
75 1 76 63 parsed_3cti 1
39
;
ASSIGN ( resid 9 and name HA )
( resid 9 and name HB2 ) 0.60536D+01 0.30000D+00
;
77 1 78 63 parsed_3cti 1
40
;
ASSIGN ( resid 10 and name HA )
( resid 10 and name HB1 ) 0.34013D+02 0.30000D+00
;
79 1 80 63 parsed_3cti 1
41
;
ASSIGN ( resid 10 and name HA )
( resid 10 and name HB2 ) 0.34013D+02 0.30000D+00
;
81 1 82 63 parsed_3cti 1
42
;
ASSIGN ( resid 22 and name HB2 )
( resid 10 and name HB1 ) 0.60536D+01 0.30000D+00
;
83 1 84 63 parsed_3cti 1
43
;
ASSIGN ( resid 22 and name HB2 )
( resid 10 and name HB2 ) 0.21588D+01 0.30000D+00
;
85 1 86 63 parsed_3cti 1
44
;
ASSIGN ( resid 15 and name HB# )
( resid 10 and name HB1 ) 0.21041D+02 0.30000D+00 !!! #
;
87 1 88 70 parsed_3cti 1
45
;
ASSIGN ( resid 15 and name HB# )
( resid 10 and name HB2 ) 0.21041D+02 0.30000D+00 !!! #
;
89 1 90 70 parsed_3cti 1
46
;
ASSIGN ( resid 15 and name HB# )
( resid 10 and name HA ) 0.13489D+02 0.30000D+00 !!! #
;
91 1 92 70 parsed_3cti 1
47
;
ASSIGN ( resid 12 and name HN )
( resid 11 and name HE# ) 0.16778D+02 0.30000D+00 !!! #
;
93 1 94 70 parsed_3cti 1
48
;
ASSIGN ( resid 13 and name HN )
( resid 12 and name HG1 ) 0.89577D+00 0.30000D+00
;
95 1 96 63 parsed_3cti 1
49
;
ASSIGN ( resid 13 and name HN )
( resid 12 and name HG2 ) 0.89577D+00 0.30000D+00
;
97 1 98 63 parsed_3cti 1
50
;
ASSIGN ( resid 13 and name HN )
( resid 12 and name HD# ) 0.13684D+01 0.30000D+00 !!! #
;
99 1 100 70 parsed_3cti 1
51
;
ASSIGN ( resid 13 and name HB2 )
( resid 21 and name HA ) 0.78278D+00 0.30000D+00
;
101 1 102 63 parsed_3cti 1
52
;
ASSIGN ( resid 13 and name HB2 )
( resid 22 and name HN ) 0.29861D+01 0.30000D+00
;
103 1 104 63 parsed_3cti 1
53
;
ASSIGN ( resid 13 and name HB1 )
( resid 21 and name HG11 ) 0.35359D+01 0.30000D+00
;
105 1 106 63 parsed_3cti 1
54
;
ASSIGN ( resid 13 and name HB2 )
( resid 21 and name HG11 ) 0.21588D+01 0.30000D+00
;
107 1 108 63 parsed_3cti 1
55
;
ASSIGN ( resid 13 and name HB1 )
( resid 21 and name HG21 ) 0.21588D+01 0.30000D+00
;
109 1 110 63 parsed_3cti 1
56
;
ASSIGN ( resid 13 and name HB2 )
( resid 21 and name HG21 ) 0.21588D+01 0.30000D+00
;
111 1 112 63 parsed_3cti 1
57
;
ASSIGN ( resid 14 and name HA )
( resid 14 and name HB1 ) 0.34013D+02 0.30000D+00
;
113 1 114 63 parsed_3cti 1
58
;
ASSIGN ( resid 14 and name HA )
( resid 14 and name HB2 ) 0.34013D+02 0.30000D+00
;
115 1 116 63 parsed_3cti 1
59
;
ASSIGN ( resid 16 and name HA )
( resid 16 and name HB1 ) 0.34013D+02 0.30000D+00
;
117 1 118 63 parsed_3cti 1
60
;
ASSIGN ( resid 16 and name HA )
( resid 16 and name HB2 ) 0.73239D+01 0.30000D+00
;
119 1 120 63 parsed_3cti 1
61
;
ASSIGN ( resid 20 and name HA )
( resid 20 and name HB1 ) 0.60536D+01 0.30000D+00
;
121 1 122 63 parsed_3cti 1
62
;
ASSIGN ( resid 20 and name HA )
( resid 20 and name HB2 ) 0.34013D+02 0.30000D+00
;
123 1 124 63 parsed_3cti 1
63
;
ASSIGN ( resid 28 and name HA )
( resid 20 and name HB1 ) 0.78278D+00 0.30000D+00
;
125 1 126 63 parsed_3cti 1
64
;
ASSIGN ( resid 28 and name HA )
( resid 20 and name HB2 ) 0.18473D+01 0.30000D+00
;
127 1 128 63 parsed_3cti 1
65
;
ASSIGN ( resid 28 and name HB2 )
( resid 20 and name HB1 ) 0.73239D+01 0.30000D+00
;
129 1 130 63 parsed_3cti 1
66
;
ASSIGN ( resid 28 and name HB2 )
( resid 20 and name HB2 ) 0.16778D+02 0.30000D+00
;
131 1 132 63 parsed_3cti 1
67
;
ASSIGN ( resid 29 and name HN )
( resid 20 and name HB1 ) 0.10283D+01 0.30000D+00
;
133 1 134 63 parsed_3cti 1
68
;
ASSIGN ( resid 21 and name HA )
( resid 20 and name HB1 ) 0.78278D+00 0.78278D+00 !!! v=0
;
135 1 136 71 parsed_3cti 1
69
;
ASSIGN ( resid 21 and name HA )
( resid 20 and name HB2 ) 0.35359D+01 0.35359D+01 !!! v=0
;
137 1 138 71 parsed_3cti 1
70
;
ASSIGN ( resid 29 and name HN )
( resid 21 and name HG11 ) 0.10283D+01 0.30000D+00
;
139 1 140 63 parsed_3cti 1
71
;
ASSIGN ( resid 29 and name HN )
( resid 21 and name HB ) 0.10283D+01 0.30000D+00
;
141 1 142 63 parsed_3cti 1
72
;
ASSIGN ( resid 20 and name HB1 )
( resid 21 and name HG11 ) 0.78278D+00 0.30000D+00
;
143 1 144 63 parsed_3cti 1
73
;
ASSIGN ( resid 20 and name HB1 )
( resid 21 and name HG21 ) 0.78278D+00 0.30000D+00
;
145 1 146 63 parsed_3cti 1
74
;
ASSIGN ( resid 20 and name HB2 )
( resid 21 and name HG11 ) 0.18473D+01 0.30000D+00
;
147 1 148 63 parsed_3cti 1
75
;
ASSIGN ( resid 20 and name HB2 )
( resid 21 and name HG21 ) 0.18473D+01 0.30000D+00
;
149 1 150 63 parsed_3cti 1
76
;
ASSIGN ( resid 23 and name HN )
( resid 21 and name HG21 ) 0.13684D+01 0.30000D+00
;
151 1 152 63 parsed_3cti 1
77
;
ASSIGN ( resid 22 and name HA )
( resid 22 and name HB2 ) 0.26624D+02 0.30000D+00
;
153 1 154 63 parsed_3cti 1
78
;
ASSIGN ( resid 22 and name HA )
( resid 22 and name HB1 ) 0.60536D+01 0.30000D+00
;
155 1 156 63 parsed_3cti 1
79
;
ASSIGN ( resid 22 and name HB1 )
( resid 13 and name HA ) 0.35359D+01 0.30000D+00
;
157 1 158 63 parsed_3cti 1
80
;
ASSIGN ( resid 22 and name HB2 )
( resid 10 and name HB1 ) 0.60536D+01 0.30000D+00
;
159 1 160 63 parsed_3cti 1
81
;
ASSIGN ( resid 22 and name HB2 )
( resid 10 and name HB2 ) 0.21588D+01 0.30000D+00
;
161 1 162 63 parsed_3cti 1
82
;
ASSIGN ( resid 12 and name HN )
( resid 22 and name HB1 ) 0.78278D+00 0.78278D+00 !!! v=0
;
163 1 164 71 parsed_3cti 1
83
;
ASSIGN ( resid 12 and name HN )
( resid 22 and name HB2 ) 0.78278D+00 0.78278D+00 !!! v=0
;
165 1 166 71 parsed_3cti 1
84
;
ASSIGN ( resid 11 and name HN )
( resid 22 and name HB1 ) 0.11842D+01 0.30000D+00
;
167 1 168 63 parsed_3cti 1
85
;
ASSIGN ( resid 11 and name HN )
( resid 22 and name HB2 ) 0.11842D+01 0.30000D+00
;
169 1 170 63 parsed_3cti 1
86
;
ASSIGN ( resid 23 and name HA )
( resid 23 and name HB1 ) 0.73239D+01 0.30000D+00
;
171 1 172 63 parsed_3cti 1
87
;
ASSIGN ( resid 23 and name HA )
( resid 23 and name HB2 ) 0.26624D+02 0.30000D+00
;
173 1 174 63 parsed_3cti 1
88
;
ASSIGN ( resid 24 and name HN )
( resid 23 and name HG ) 0.78278D+00 0.30000D+00
;
175 1 176 63 parsed_3cti 1
89
;
ASSIGN ( resid 23 and name HA )
( resid 23 and name HG ) 0.60536D+01 0.30000D+00
;
177 1 178 63 parsed_3cti 1
90
;
ASSIGN ( resid 25 and name HN )
( resid 23 and name HG ) 0.78278D+00 0.78278D+00 !!! v=0
;
179 1 180 71 parsed_3cti 1
91
;
ASSIGN ( resid 23 and name HA )
( resid 23 and name HD11 ) 0.13684D+01 0.30000D+00
;
181 1 182 63 parsed_3cti 1
92
;
ASSIGN ( resid 23 and name HA )
( resid 23 and name HD21 ) 0.13489D+02 0.30000D+00
;
183 1 184 63 parsed_3cti 1
93
;
ASSIGN ( resid 25 and name HN )
( resid 23 and name HD11 ) 0.78278D+00 0.78278D+00 !!! v=0
;
185 1 186 71 parsed_3cti 1
94
;
ASSIGN ( resid 25 and name HN )
( resid 23 and name HD21 ) 0.78278D+00 0.78278D+00 !!! v=0
;
187 1 188 71 parsed_3cti 1
95
;
ASSIGN ( resid 25 and name HD2 )
( resid 23 and name HD11 ) 0.35359D+01 0.30000D+00
;
189 1 190 63 parsed_3cti 1
96
;
ASSIGN ( resid 25 and name HD2 )
( resid 23 and name HD21 ) 0.78278D+00 0.30000D+00
;
191 1 192 63 parsed_3cti 1
97
;
ASSIGN ( resid 25 and name HA )
( resid 25 and name HB1 ) 0.34013D+02 0.30000D+00
;
193 1 194 63 parsed_3cti 1
98
;
ASSIGN ( resid 25 and name HA )
( resid 25 and name HB2 ) 0.73239D+01 0.30000D+00
;
195 1 196 63 parsed_3cti 1
99
;
ASSIGN ( resid 25 and name HD2 )
( resid 25 and name HB1 ) 0.60536D+01 0.30000D+00
;
197 1 198 63 parsed_3cti 1
100
;
ASSIGN ( resid 25 and name HD2 )
( resid 25 and name HB2 ) 0.60536D+01 0.30000D+00
;
199 1 200 63 parsed_3cti 1
101
;
ASSIGN ( resid 27 and name HE# )
( resid 25 and name HB1 ) 0.73239D+01 0.30000D+00 !!! #
;
201 1 202 70 parsed_3cti 1
102
;
ASSIGN ( resid 27 and name HE# )
( resid 25 and name HB2 ) 0.42077D+01 0.30000D+00 !!! #
;
203 1 204 70 parsed_3cti 1
103
;
ASSIGN ( resid 27 and name HD# )
( resid 27 and name HB1 ) 0.26624D+02 0.30000D+00 !!! #
;
205 1 206 70 parsed_3cti 1
104
;
ASSIGN ( resid 27 and name HD# )
( resid 27 and name HB2 ) 0.57329D+02 0.30000D+00 !!! #
;
207 1 208 70 parsed_3cti 1
105
;
ASSIGN ( resid 8 and name HE1 )
( resid 16 and name HA ) 0.42077D+01 0.30000D+00
;
209 1 210 63 parsed_3cti 1
106
;
ASSIGN ( resid 8 and name HE1 )
( resid 10 and name HA ) 0.50330D+01 0.30000D+00
;
211 1 212 63 parsed_3cti 1
107
;
ASSIGN ( resid 8 and name HN )
( resid 28 and name HN ) 0.18473D+01 0.30000D+00
;
213 1 214 63 parsed_3cti 1
108
;
ASSIGN ( resid 8 and name HN )
( resid 27 and name HD# ) 0.42077D+01 0.30000D+00 !!! #
;
215 1 216 70 parsed_3cti 1
109
;
ASSIGN ( resid 22 and name HA )
( resid 28 and name HA ) 0.26624D+02 0.30000D+00
;
217 1 218 63 parsed_3cti 1
110
;
ASSIGN ( resid 13 and name HA )
( resid 21 and name HA ) 0.10928D+02 0.30000D+00
;
219 1 220 63 parsed_3cti 1
111
;
ASSIGN ( resid 10 and name HN )
( resid 28 and name HN ) 0.15869D+01 0.30000D+00
;
221 1 222 63 parsed_3cti 1
112
;
ASSIGN ( resid 27 and name HD# )
( resid 9 and name HA ) 0.42077D+01 0.30000D+00 !!! #
;
223 1 224 70 parsed_3cti 1
113
;
ASSIGN ( resid 9 and name HN )
( resid 27 and name HD# ) 0.78278D+00 0.30000D+00 !!! #
;
225 1 226 70 parsed_3cti 1
114
;
ASSIGN ( resid 10 and name HN )
( resid 27 and name HN ) 0.13684D+01 0.30000D+00
;
227 1 228 63 parsed_3cti 1
115
;
ASSIGN ( resid 10 and name HN )
( resid 28 and name HA ) 0.11842D+01 0.11842D+01 !!! v=0
;
229 1 230 71 parsed_3cti 1
116
;
ASSIGN ( resid 29 and name HN )
( resid 20 and name HA ) 0.29861D+01 0.30000D+00
;
231 1 233 63 parsed_3cti 1
117
;
ASSIGN ( resid 3 and name HA )
( resid 2 and name HG# ) 5.0 1.1
;
234 1 235 49 parsed_3cti 1
118
;
ASSIGN ( resid 4 and name HD# )
( resid 2 and name HG# ) 16.6 2.2
;
236 1 237 48 parsed_3cti 1
119
;
ASSIGN ( resid 4 and name HD# )
( resid 3 and name HB1 ) 3.1 0.6
;
238 1 239 48 parsed_3cti 1
120
;
ASSIGN ( resid 4 and name HD# )
( resid 3 and name HB2 ) 2.2 0.6
;
240 1 241 48 parsed_3cti 1
121
;
ASSIGN ( resid 4 and name HD# )
( resid 18 and name HB1 ) 22.0 0.6
;
242 1 243 48 parsed_3cti 1
122
;
ASSIGN ( resid 6 and name HG21 )
( resid 8 and name HB# ) 2.4 0.6
;
244 1 245 50 parsed_3cti 1
123
;
ASSIGN ( resid 25 and name HD2 )
( resid 7 and name HD# ) 0.21588D+01 0.30000D+00
;
246 1 247 62 parsed_3cti 1
124
;
ASSIGN ( resid 7 and name HD# )
( resid 27 and name HB1 ) 0.35359D+01 0.30000D+00
;
248 1 249 63 parsed_3cti 1
125
;
ASSIGN ( resid 7 and name HD# )
( resid 27 and name HB2 ) 0.11842D+01 0.30000D+00
;
250 1 251 63 parsed_3cti 1
126
;
ASSIGN ( resid 8 and name HA )
( resid 8 and name HB# ) 55.0 0.6
;
252 1 253 49 parsed_3cti 1
127
;
ASSIGN ( resid 27 and name HE1 )
( resid 9 and name HG# ) 7.4 0.6
;
254 1 255 48 parsed_3cti 1
128
;
ASSIGN ( resid 27 and name HD# )
( resid 9 and name HG# ) 0.29861D+01 0.30000D+00 !!! #1
;
256 1 257 71 parsed_3cti 1
129
;
ASSIGN ( resid 11 and name HN )
( resid 11 and name HD# ) 0.78278D+00 0.78278D+00 !!! v=0
;
258 1 259 71 parsed_3cti 1
130
;
ASSIGN ( resid 12 and name HA )
( resid 12 and name HB# ) 0.68D+02 0.60000D+00
;
260 1 261 60 parsed_3cti 1
131
;
ASSIGN ( resid 17 and name HN )
( resid 17 and name HB# ) 40.1 0.60000D+00
;
262 1 263 56 parsed_3cti 1
132
;
ASSIGN ( resid 17 and name HN )
( resid 17 and name HD# ) 42.0 0.60000D+00
;
264 1 265 55 parsed_3cti 1
133
;
ASSIGN ( resid 20 and name HN )
( resid 19 and name HB# ) 8.5 0.6
;
266 1 267 47 parsed_3cti 1
134
;
ASSIGN ( resid 25 and name HN )
( resid 24 and name HG# ) 2.7 0.6
;
268 1 269 48 parsed_3cti 1
135
;
ASSIGN ( resid 10 and name HN )
( resid 26 and name HA# ) 0.42077D+01 0.30000D+00 !!! #
;
270 1 271 70 parsed_3cti 1
136
;
ASSIGN ( resid 29 and name HA# )
( resid 23 and name HD11 ) 40.1 0.6
;
272 1 273 48 parsed_3cti 1
stop_
save_
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