NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651785 |
7ju9   |
30789 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7ju9
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 55
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 448.570
_Distance_constraint_stats_list.Viol_max 0.590
_Distance_constraint_stats_list.Viol_rms 0.0749
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0204
_Distance_constraint_stats_list.Viol_average_violations_only 0.1485
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ARG 0.692 0.257 20 0 "[ . 1 . 2]"
1 3 ILE 2.373 0.257 20 0 "[ . 1 . 2]"
1 4 ASP 0.087 0.087 20 0 "[ . 1 . 2]"
1 6 CYS 0.868 0.161 8 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.830 0.122 20 0 "[ . 1 . 2]"
1 9 GLY 1.322 0.153 7 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 2.034 0.283 20 0 "[ . 1 . 2]"
1 13 DAL 15.458 0.590 12 7 "[* ** 1 + ** -2]"
1 14 GLU 8.829 0.590 12 6 "[* *- 1 + ** 2]"
1 15 GLN 3.095 0.283 20 0 "[ . 1 . 2]"
1 17 GLY 1.158 0.271 16 0 "[ . 1 . 2]"
1 19 CYS 6.772 0.525 19 1 "[ . 1 . +2]"
1 20 CYS 0.635 0.271 16 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ARG HA 1 2 ARG QD 4.500 . 5.500 3.541 1.850 4.174 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG HA 1 2 ARG HG2 3.500 . 4.500 2.636 2.403 3.429 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 2 ARG HG3 3.500 . 4.500 2.971 2.202 3.700 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 3 ILE H 3.500 . 4.500 3.234 2.259 3.550 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG HB2 1 2 ARG QD 3.500 . 4.500 2.694 2.250 3.299 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HB2 1 3 ILE H 3.500 . 4.500 3.004 1.819 4.164 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HB2 1 3 ILE MD 4.500 . 5.500 3.957 2.162 5.559 0.059 5 0 "[ . 1 . 2]" 1
8 1 2 ARG HB3 1 2 ARG QD 3.500 . 4.500 2.519 2.303 3.291 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG HB3 1 3 ILE HA 3.500 . 4.500 4.393 4.065 4.757 0.257 20 0 "[ . 1 . 2]" 1
10 1 3 ILE H 1 3 ILE HB 3.500 . 4.500 2.846 2.404 3.727 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE H 1 3 ILE MD 2.500 . 3.300 3.108 1.715 3.395 0.095 2 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 3 ILE HG12 4.500 . 5.500 3.318 1.944 4.485 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE H 1 3 ILE MG 4.500 . 5.500 3.626 1.803 4.025 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE H 1 4 ASP H 3.500 . 4.500 2.549 1.713 2.812 0.087 20 0 "[ . 1 . 2]" 1
15 1 3 ILE HA 1 3 ILE MD 3.500 . 4.500 3.227 1.920 3.886 . 0 0 "[ . 1 . 2]" 1
16 1 3 ILE HA 1 3 ILE HG12 3.500 . 4.500 2.968 2.528 3.591 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE HA 1 3 ILE HG13 3.500 . 4.500 3.132 2.287 4.230 . 0 0 "[ . 1 . 2]" 1
18 1 3 ILE HA 1 3 ILE MG 3.500 . 4.500 2.347 2.254 2.609 . 0 0 "[ . 1 . 2]" 1
19 1 3 ILE HA 1 4 ASP H 3.500 . 4.500 3.345 3.124 3.554 . 0 0 "[ . 1 . 2]" 1
20 1 3 ILE HA 1 8 ALA H 3.500 . 4.500 4.484 3.689 4.622 0.122 20 0 "[ . 1 . 2]" 1
21 1 3 ILE HA 1 9 GLY H 4.500 . 5.500 4.868 4.104 5.539 0.039 11 0 "[ . 1 . 2]" 1
22 1 3 ILE HB 1 3 ILE MD 2.500 . 3.300 2.570 1.920 3.192 . 0 0 "[ . 1 . 2]" 1
23 1 3 ILE HB 1 4 ASP H 4.500 . 5.500 3.399 2.519 4.517 . 0 0 "[ . 1 . 2]" 1
24 1 3 ILE HG12 1 3 ILE MG 3.500 . 4.500 2.549 1.955 3.199 . 0 0 "[ . 1 . 2]" 1
25 1 3 ILE HG13 1 3 ILE MG 3.500 . 4.500 2.799 2.301 3.187 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS H 1 6 CYS HB2 3.500 . 4.500 3.071 2.278 3.864 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS H 1 6 CYS HB3 3.500 . 4.500 2.906 2.367 3.674 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS HB2 1 17 GLY HA3 3.500 . 4.500 3.821 2.470 4.661 0.161 8 0 "[ . 1 . 2]" 1
29 1 6 CYS HB3 1 9 GLY H 4.500 . 5.500 4.442 2.204 5.610 0.110 8 0 "[ . 1 . 2]" 1
30 1 6 CYS HB3 1 17 GLY HA3 3.500 . 4.500 3.874 3.187 4.588 0.088 15 0 "[ . 1 . 2]" 1
31 1 7 PRO HB2 1 8 ALA H 4.500 . 5.500 3.810 3.174 4.370 . 0 0 "[ . 1 . 2]" 1
32 1 7 PRO HB3 1 8 ALA H 4.500 . 5.500 3.926 3.352 4.686 . 0 0 "[ . 1 . 2]" 1
33 1 8 ALA H 1 9 GLY H 3.500 . 4.500 2.793 1.965 3.505 . 0 0 "[ . 1 . 2]" 1
34 1 8 ALA HA 1 9 GLY H 3.500 . 4.500 3.183 2.827 3.570 . 0 0 "[ . 1 . 2]" 1
35 1 8 ALA MB 1 9 GLY H 3.500 . 4.500 3.331 2.424 3.686 . 0 0 "[ . 1 . 2]" 1
36 1 9 GLY HA2 1 10 GLY H 4.500 . 5.500 2.753 2.145 3.535 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLY HA3 1 15 GLN HB3 4.500 . 5.500 5.370 4.082 5.653 0.153 7 0 "[ . 1 . 2]" 1
38 1 10 GLY H 1 11 GLY H 4.500 . 5.500 3.341 2.593 4.355 . 0 0 "[ . 1 . 2]" 1
39 1 10 GLY HA3 1 11 GLY H 4.500 . 5.500 2.609 2.174 2.914 . 0 0 "[ . 1 . 2]" 1
40 1 11 GLY HA3 1 15 GLN HB2 4.500 . 5.500 5.577 5.094 5.783 0.283 20 0 "[ . 1 . 2]" 1
41 1 13 DAL HA 1 14 GLU H 4.500 2.800 5.500 2.359 2.210 2.624 0.590 12 6 "[* *- 1 + ** 2]" 1
42 1 13 DAL HA 1 19 CYS HB2 4.000 . 5.500 5.167 4.068 5.477 . 0 0 "[ . 1 . 2]" 1
43 1 13 DAL HA 1 19 CYS HB3 3.500 . 4.500 4.619 4.509 4.686 0.186 13 0 "[ . 1 . 2]" 1
44 1 13 DAL HB1 1 14 GLU H 4.500 . 5.500 4.329 4.009 4.632 . 0 0 "[ . 1 . 2]" 1
45 1 13 DAL HB1 1 19 CYS H 4.500 . 5.500 2.910 1.803 3.976 . 0 0 "[ . 1 . 2]" 1
46 1 13 DAL HB1 1 19 CYS HB2 . . 3.300 3.328 2.071 3.825 0.525 19 1 "[ . 1 . +2]" 1
47 1 13 DAL HB1 1 19 CYS HB3 3.500 . 4.500 2.410 2.030 3.455 . 0 0 "[ . 1 . 2]" 1
48 1 14 GLU H 1 14 GLU HB3 3.500 . 4.500 3.047 2.373 3.603 . 0 0 "[ . 1 . 2]" 1
49 1 14 GLU HA 1 14 GLU QG 3.500 . 4.500 2.753 2.206 3.300 . 0 0 "[ . 1 . 2]" 1
50 1 15 GLN H 1 15 GLN HB3 3.500 . 4.500 3.429 2.633 3.585 . 0 0 "[ . 1 . 2]" 1
51 1 15 GLN H 1 15 GLN QG 4.500 . 5.500 2.845 2.171 4.010 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLY H 1 20 CYS HB2 4.500 . 5.500 4.181 2.603 5.771 0.271 16 0 "[ . 1 . 2]" 1
53 1 19 CYS H 1 19 CYS HB2 3.500 . 4.500 3.781 3.267 4.079 . 0 0 "[ . 1 . 2]" 1
54 1 19 CYS H 1 20 CYS H 3.500 . 4.500 2.051 1.746 2.695 0.054 2 0 "[ . 1 . 2]" 1
55 1 19 CYS HB3 1 20 CYS H 4.500 . 5.500 4.126 3.669 4.528 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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