NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type |
|
|
458329 |
2krc   |
cing | 2-parsed | STAR | dipolar coupling |
data_2krc_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2krc
_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_2krc 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2krc
_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 2krc "Master copy" parsed_2krc
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2krc
_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 2krc.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 130 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 3 distance NOE ambi 2340 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 5 stereochemistry chirality "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . PDB 6 coordinate "alignment tensor" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . PDB 8 coordinate "alignment tensor" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . XPLOR/CNS 9 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2krc 1
1 2krc.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2krc 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_9
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2krc
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 9
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
% bad data (untested):
assign (resid 89 and name HN )
(resid 88 and name C ) -1.616 0.930 1.000 0
% bad data (untested):
assign (resid 91 and name HN )
(resid 90 and name C ) -0.487 0.930 1.000 0
assign (resid 92 and name HN )
(resid 91 and name C ) -0.782 0.930 1.000 0
% bad data (untested):
assign (resid 93 and name HN )
(resid 92 and name C ) -1.042 0.930 1.000 0
;
537 1 550 54 parsed_2krc 1
stop_
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
assign (resid 7 and name N
(resid 7 and name HN ) -8.560 1.200 1.000 0
;
7 1 8 53 parsed_2krc 1
2
;
assign (resid 8 and name N
(resid 8 and name HN ) -0.056 1.200 1.000 0
;
10 1 11 53 parsed_2krc 1
3
;
assign (resid 9 and name N
(resid 9 and name HN ) -6.249 1.200 1.000 0
;
13 1 14 53 parsed_2krc 1
4
;
assign (resid 13 and name N
(resid 13 and name HN ) -7.306 1.200 1.000 0
;
16 1 17 54 parsed_2krc 1
5
;
assign (resid 15 and name N
(resid 15 and name HN ) -4.237 1.200 1.000 0
;
19 1 20 54 parsed_2krc 1
6
;
assign (resid 16 and name N
(resid 16 and name HN ) -2.538 1.200 1.000 0
;
22 1 23 54 parsed_2krc 1
7
;
assign (resid 17 and name N
(resid 17 and name HN ) -7.731 1.200 1.000 0
;
25 1 26 54 parsed_2krc 1
8
;
assign (resid 18 and name N
(resid 18 and name HN ) 12.601 1.200 1.000 0
;
28 1 29 54 parsed_2krc 1
9
;
assign (resid 19 and name N
(resid 19 and name HN ) -3.966 1.200 1.000 0
;
31 1 32 54 parsed_2krc 1
10
;
assign (resid 20 and name N
(resid 20 and name HN ) -6.662 1.200 1.000 0
;
34 1 35 54 parsed_2krc 1
11
;
assign (resid 21 and name N
(resid 21 and name HN ) -2.841 1.200 1.000 0
;
37 1 38 54 parsed_2krc 1
12
;
assign (resid 22 and name N
(resid 22 and name HN ) 5.066 1.200 1.000 0
;
40 1 41 53 parsed_2krc 1
13
;
assign (resid 24 and name N
(resid 24 and name HN ) -8.460 1.200 1.000 0
;
43 1 44 54 parsed_2krc 1
14
;
assign (resid 27 and name N
(resid 27 and name HN ) -8.799 1.200 1.000 0
;
46 1 47 54 parsed_2krc 1
15
;
assign (resid 28 and name N
(resid 28 and name HN ) -5.949 1.200 1.000 0
;
49 1 50 54 parsed_2krc 1
16
;
assign (resid 29 and name N
(resid 29 and name HN ) 14.021 1.200 1.000 0
;
52 1 53 54 parsed_2krc 1
17
;
assign (resid 31 and name N
(resid 31 and name HN ) -11.101 1.200 1.000 0
;
55 1 56 55 parsed_2krc 1
18
;
assign (resid 33 and name N
(resid 33 and name HN ) 8.063 1.200 1.000 0
;
58 1 59 53 parsed_2krc 1
19
;
assign (resid 34 and name N
(resid 34 and name HN ) 5.916 1.200 1.000 0
;
61 1 62 53 parsed_2krc 1
20
;
assign (resid 36 and name N
(resid 36 and name HN ) 7.417 1.200 1.000 0
;
64 1 65 53 parsed_2krc 1
21
;
assign (resid 37 and name N
(resid 37 and name HN ) 3.931 1.200 1.000 0
;
67 1 68 53 parsed_2krc 1
22
;
assign (resid 39 and name N
(resid 39 and name HN ) 15.464 1.200 1.000 0
;
70 1 71 54 parsed_2krc 1
23
;
assign (resid 42 and name N
(resid 42 and name HN ) 15.111 1.200 1.000 0
;
73 1 74 54 parsed_2krc 1
24
;
assign (resid 43 and name N
(resid 43 and name HN ) 11.133 1.200 1.000 0
;
76 1 77 54 parsed_2krc 1
25
;
assign (resid 48 and name N
(resid 48 and name HN ) -10.184 1.200 1.000 0
;
83 1 84 55 parsed_2krc 1
26
;
assign (resid 49 and name N
(resid 49 and name HN ) -8.210 1.200 1.000 0
;
86 1 87 54 parsed_2krc 1
27
;
assign (resid 50 and name N
(resid 50 and name HN ) -9.016 1.200 1.000 0
;
89 1 90 54 parsed_2krc 1
28
;
assign (resid 51 and name N
(resid 51 and name HN ) -7.402 1.200 1.000 0
;
92 1 93 54 parsed_2krc 1
29
;
assign (resid 53 and name N
(resid 53 and name HN ) 15.063 1.200 1.000 0
;
98 1 99 54 parsed_2krc 1
30
;
assign (resid 54 and name N
(resid 54 and name HN ) 8.051 1.200 1.000 0
;
101 1 102 53 parsed_2krc 1
31
;
assign (resid 58 and name N
(resid 58 and name HN ) 13.580 1.200 1.000 0
;
104 1 105 54 parsed_2krc 1
32
;
assign (resid 59 and name N
(resid 59 and name HN ) 13.363 1.200 1.000 0
;
107 1 108 54 parsed_2krc 1
33
;
assign (resid 65 and name N
(resid 65 and name HN ) -2.120 1.200 1.000 0
;
110 1 111 54 parsed_2krc 1
34
;
assign (resid 70 and name N
(resid 70 and name HN ) -6.554 1.200 1.000 0
;
116 1 117 54 parsed_2krc 1
35
;
assign (resid 71 and name N
(resid 71 and name HN ) 17.412 1.200 1.000 0
;
119 1 120 54 parsed_2krc 1
36
;
assign (resid 72 and name N
(resid 72 and name HN ) 9.101 1.200 1.000 0
;
122 1 123 53 parsed_2krc 1
37
;
assign (resid 76 and name N
(resid 76 and name HN ) 7.584 1.200 1.000 0
;
133 1 134 53 parsed_2krc 1
38
;
assign (resid 77 and name N
(resid 77 and name HN ) -6.841 1.200 1.000 0
;
136 1 137 54 parsed_2krc 1
39
;
assign (resid 87 and name N
(resid 87 and name HN ) -1.176 1.200 1.000 0
;
149 1 150 54 parsed_2krc 1
40
;
assign (resid 89 and name N
(resid 89 and name HN ) -0.170 1.200 1.000 0
;
156 1 157 54 parsed_2krc 1
41
;
assign (resid 91 and name N
(resid 91 and name HN ) -0.700 1.200 1.000 0
;
159 1 160 54 parsed_2krc 1
42
;
assign (resid 93 and name N
(resid 93 and name HN ) -1.225 1.200 1.000 0
;
165 1 166 54 parsed_2krc 1
43
;
assign (resid 6 and name N
(resid 5 and name C ) -7.562 1.655 1.000 0
;
171 1 172 52 parsed_2krc 1
44
;
assign (resid 8 and name N
(resid 7 and name C ) 6.610 1.655 1.000 0
;
178 1 179 51 parsed_2krc 1
45
;
assign (resid 9 and name N
(resid 8 and name C ) -2.019 1.655 1.000 0
;
181 1 182 52 parsed_2krc 1
46
;
assign (resid 10 and name N
(resid 9 and name C ) 6.172 1.655 1.000 0
;
184 1 185 51 parsed_2krc 1
47
;
assign (resid 13 and name N
(resid 12 and name C ) -4.013 1.655 1.000 0
;
187 1 188 53 parsed_2krc 1
48
;
assign (resid 15 and name N
(resid 14 and name C ) 8.894 1.655 1.000 0
;
194 1 195 52 parsed_2krc 1
49
;
assign (resid 16 and name N
(resid 15 and name C ) -8.381 1.655 1.000 0
;
197 1 198 53 parsed_2krc 1
50
;
assign (resid 17 and name N
(resid 16 and name C ) 0.174 1.655 1.000 0
;
200 1 201 52 parsed_2krc 1
51
;
assign (resid 18 and name N
(resid 17 and name C ) 1.406 1.655 1.000 0
;
203 1 204 52 parsed_2krc 1
52
;
assign (resid 19 and name N
(resid 18 and name C ) 7.669 1.655 1.000 0
;
206 1 207 52 parsed_2krc 1
53
;
assign (resid 20 and name N
(resid 19 and name C ) -3.293 1.655 1.000 0
;
209 1 210 53 parsed_2krc 1
54
;
assign (resid 21 and name N
(resid 20 and name C ) -8.282 1.655 1.000 0
;
212 1 213 53 parsed_2krc 1
55
;
assign (resid 24 and name N
(resid 23 and name C ) 2.283 1.655 1.000 0
;
215 1 216 52 parsed_2krc 1
56
;
assign (resid 25 and name N
(resid 24 and name C ) -8.406 1.655 1.000 0
;
218 1 219 53 parsed_2krc 1
57
;
assign (resid 26 and name N
(resid 25 and name C ) 11.748 1.655 1.000 0
;
221 1 222 53 parsed_2krc 1
58
;
assign (resid 28 and name N
(resid 27 and name C ) -0.405 1.655 1.000 0
;
228 1 229 53 parsed_2krc 1
59
;
assign (resid 29 and name N
(resid 28 and name C ) -1.779 1.655 1.000 0
;
231 1 232 53 parsed_2krc 1
60
;
assign (resid 31 and name N
(resid 30 and name C ) 0.786 1.655 1.000 0
;
234 1 235 52 parsed_2krc 1
61
;
assign (resid 33 and name N
(resid 32 and name C ) -11.847 1.655 1.000 0
;
237 1 238 54 parsed_2krc 1
62
;
assign (resid 34 and name N
(resid 33 and name C ) -10.615 1.655 1.000 0
;
240 1 241 54 parsed_2krc 1
63
;
assign (resid 35 and name N
(resid 34 and name C ) 4.319 1.655 1.000 0
;
243 1 244 52 parsed_2krc 1
64
;
assign (resid 39 and name N
(resid 38 and name C ) 10.036 1.655 1.000 0
;
253 1 254 53 parsed_2krc 1
65
;
assign (resid 42 and name N
(resid 41 and name C ) -3.516 1.655 1.000 0
;
256 1 257 53 parsed_2krc 1
66
;
assign (resid 43 and name N
(resid 42 and name C ) 4.674 1.655 1.000 0
;
259 1 260 52 parsed_2krc 1
67
;
assign (resid 45 and name N
(resid 44 and name C ) -12.567 1.655 1.000 0
;
262 1 263 54 parsed_2krc 1
68
;
assign (resid 49 and name N
(resid 48 and name C ) 4.104 1.655 1.000 0
;
269 1 270 52 parsed_2krc 1
69
;
assign (resid 50 and name N
(resid 49 and name C ) -4.021 1.655 1.000 0
;
272 1 273 53 parsed_2krc 1
70
;
assign (resid 51 and name N
(resid 50 and name C ) 16.530 1.655 1.000 0
;
275 1 276 53 parsed_2krc 1
71
;
assign (resid 52 and name N
(resid 51 and name C ) -6.329 1.655 1.000 0
;
278 1 279 53 parsed_2krc 1
72
;
assign (resid 53 and name N
(resid 52 and name C ) -6.048 1.655 1.000 0
;
281 1 282 53 parsed_2krc 1
73
;
assign (resid 54 and name N
(resid 53 and name C ) -5.775 1.655 1.000 0
;
284 1 285 53 parsed_2krc 1
74
;
assign (resid 58 and name N
(resid 57 and name C ) -8.207 1.655 1.000 0
;
291 1 292 53 parsed_2krc 1
75
;
assign (resid 59 and name N
(resid 58 and name C ) -10.433 1.655 1.000 0
;
294 1 295 54 parsed_2krc 1
76
;
assign (resid 65 and name N
(resid 64 and name C ) -4.401 1.655 1.000 0
;
297 1 298 53 parsed_2krc 1
77
;
assign (resid 67 and name N
(resid 66 and name C ) 9.804 1.655 1.000 0
;
300 1 301 52 parsed_2krc 1
78
;
assign (resid 70 and name N
(resid 69 and name C ) -7.901 1.655 1.000 0
;
303 1 304 53 parsed_2krc 1
79
;
assign (resid 71 and name N
(resid 70 and name C ) -12.178 1.655 1.000 0
;
306 1 307 54 parsed_2krc 1
80
;
assign (resid 75 and name N
(resid 74 and name C ) 2.019 1.655 1.000 0
;
317 1 318 52 parsed_2krc 1
81
;
assign (resid 76 and name N
(resid 75 and name C ) -0.993 1.655 1.000 0
;
320 1 321 53 parsed_2krc 1
82
;
assign (resid 77 and name N
(resid 76 and name C ) 2.523 1.655 1.000 0
;
323 1 324 52 parsed_2krc 1
83
;
assign (resid 78 and name N
(resid 77 and name C ) -6.346 1.655 1.000 0
;
326 1 327 53 parsed_2krc 1
84
;
assign (resid 80 and name N
(resid 79 and name C ) -0.753 1.655 1.000 0
;
329 1 330 53 parsed_2krc 1
85
;
assign (resid 81 and name N
(resid 80 and name C ) -7.322 1.655 1.000 0
;
332 1 333 53 parsed_2krc 1
86
;
assign (resid 93 and name N
(resid 92 and name C ) -1.051 1.655 1.000 0
;
358 1 359 53 parsed_2krc 1
87
;
assign (resid 3 and name HN
(resid 2 and name C ) -5.034 0.930 1.000 0
;
360 1 361 52 parsed_2krc 1
88
;
assign (resid 6 and name HN
(resid 5 and name C ) -5.421 0.930 1.000 0
;
363 1 364 52 parsed_2krc 1
89
;
assign (resid 7 and name HN
(resid 6 and name C ) -1.613 0.930 1.000 0
;
366 1 367 52 parsed_2krc 1
90
;
assign (resid 8 and name HN
(resid 7 and name C ) 7.437 0.930 1.000 0
;
369 1 370 51 parsed_2krc 1
91
;
assign (resid 9 and name HN
(resid 8 and name C ) -0.226 0.930 1.000 0
;
372 1 373 52 parsed_2krc 1
92
;
assign (resid 10 and name HN
(resid 9 and name C ) -4.702 0.930 1.000 0
;
375 1 376 52 parsed_2krc 1
93
;
assign (resid 13 and name HN
(resid 12 and name C ) -5.338 0.930 1.000 0
;
378 1 379 53 parsed_2krc 1
94
;
assign (resid 14 and name HN
(resid 13 and name C ) -7.245 0.930 1.000 0
;
381 1 382 53 parsed_2krc 1
95
;
assign (resid 15 and name HN
(resid 14 and name C ) 8.945 0.930 1.000 0
;
384 1 385 52 parsed_2krc 1
96
;
assign (resid 16 and name HN
(resid 15 and name C ) -6.622 0.930 1.000 0
;
387 1 388 53 parsed_2krc 1
97
;
assign (resid 17 and name HN
(resid 16 and name C ) -8.824 0.930 1.000 0
;
390 1 391 53 parsed_2krc 1
98
;
assign (resid 18 and name HN
(resid 17 and name C ) 9.534 0.930 1.000 0
;
393 1 394 52 parsed_2krc 1
99
;
assign (resid 19 and name HN
(resid 18 and name C ) 4.398 0.930 1.000 0
;
396 1 397 52 parsed_2krc 1
100
;
assign (resid 21 and name HN
(resid 20 and name C ) -9.233 0.930 1.000 0
;
402 1 403 53 parsed_2krc 1
101
;
assign (resid 25 and name HN
(resid 24 and name C ) -4.302 0.930 1.000 0
;
408 1 409 53 parsed_2krc 1
102
;
assign (resid 26 and name HN
(resid 25 and name C ) 12.117 0.930 1.000 0
;
411 1 412 53 parsed_2krc 1
103
;
assign (resid 27 and name HN
(resid 26 and name C ) -9.621 0.930 1.000 0
;
414 1 415 53 parsed_2krc 1
104
;
assign (resid 29 and name HN
(resid 28 and name C ) 8.954 0.930 1.000 0
;
420 1 421 52 parsed_2krc 1
105
;
assign (resid 31 and name HN
(resid 30 and name C ) -7.422 0.930 1.000 0
;
423 1 424 53 parsed_2krc 1
106
;
assign (resid 33 and name HN
(resid 32 and name C ) -6.014 0.930 1.000 0
;
426 1 427 53 parsed_2krc 1
107
;
assign (resid 34 and name HN
(resid 33 and name C ) -7.515 0.930 1.000 0
;
429 1 430 53 parsed_2krc 1
108
;
assign (resid 35 and name HN
(resid 34 and name C ) 16.162 0.930 1.000 0
;
432 1 433 53 parsed_2krc 1
109
;
assign (resid 36 and name HN
(resid 35 and name C ) 8.830 0.930 1.000 0
;
435 1 436 52 parsed_2krc 1
110
;
assign (resid 37 and name HN
(resid 36 and name C ) -5.269 0.930 1.000 0
;
438 1 439 53 parsed_2krc 1
111
;
assign (resid 39 and name HN
(resid 38 and name C ) 18.938 0.930 1.000 0
;
441 1 442 53 parsed_2krc 1
112
;
assign (resid 42 and name HN
(resid 41 and name C ) 5.601 0.930 1.000 0
;
444 1 445 52 parsed_2krc 1
113
;
assign (resid 43 and name HN
(resid 42 and name C ) 13.479 0.930 1.000 0
;
447 1 448 53 parsed_2krc 1
114
;
assign (resid 45 and name HN
(resid 44 and name C ) -4.144 0.930 1.000 0
;
450 1 451 53 parsed_2krc 1
115
;
assign (resid 48 and name HN
(resid 47 and name C ) 3.393 0.930 1.000 0
;
453 1 454 52 parsed_2krc 1
116
;
assign (resid 49 and name HN
(resid 48 and name C ) 1.706 0.930 1.000 0
;
456 1 457 52 parsed_2krc 1
117
;
assign (resid 50 and name HN
(resid 49 and name C ) -7.338 0.930 1.000 0
;
459 1 460 53 parsed_2krc 1
118
;
assign (resid 53 and name HN
(resid 52 and name C ) 0.651 0.930 1.000 0
;
469 1 470 52 parsed_2krc 1
119
;
assign (resid 54 and name HN
(resid 53 and name C ) -1.830 0.930 1.000 0
;
472 1 473 53 parsed_2krc 1
120
;
assign (resid 55 and name HN
(resid 54 and name C ) -2.013 0.930 1.000 0
;
475 1 476 53 parsed_2krc 1
121
;
assign (resid 58 and name HN
(resid 57 and name C ) 3.309 0.930 1.000 0
;
478 1 479 52 parsed_2krc 1
122
;
assign (resid 59 and name HN
(resid 58 and name C ) -3.232 0.930 1.000 0
;
481 1 482 53 parsed_2krc 1
123
;
assign (resid 67 and name HN
(resid 66 and name C ) 17.058 0.930 1.000 0
;
491 1 492 53 parsed_2krc 1
124
;
assign (resid 70 and name HN
(resid 69 and name C ) -7.316 0.930 1.000 0
;
494 1 495 53 parsed_2krc 1
125
;
assign (resid 71 and name HN
(resid 70 and name C ) -1.895 0.930 1.000 0
;
497 1 498 53 parsed_2krc 1
126
;
assign (resid 77 and name HN
(resid 76 and name C ) 0.813 0.930 1.000 0
;
514 1 515 52 parsed_2krc 1
127
;
assign (resid 78 and name HN
(resid 77 and name C ) -7.093 0.930 1.000 0
;
517 1 518 53 parsed_2krc 1
128
;
assign (resid 80 and name HN
(resid 79 and name C ) 9.736 0.930 1.000 0
;
520 1 521 52 parsed_2krc 1
129
;
assign (resid 87 and name HN
(resid 86 and name C ) -4.457 0.930 1.000 0
;
531 1 532 53 parsed_2krc 1
130
;
assign (resid 88 and name HN
(resid 87 and name C ) -1.027 0.930 1.000 0
;
534 1 535 53 parsed_2krc 1
stop_
save_
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