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 |
|
|
537349 |
2li0   |
17873 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2li0
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 62
_Distance_constraint_stats_list.Viol_count 246
_Distance_constraint_stats_list.Viol_total 532.170
_Distance_constraint_stats_list.Viol_max 0.243
_Distance_constraint_stats_list.Viol_rms 0.0119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0349
_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 PRO 1.123 0.064 21 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 3 THR 0.486 0.132 54 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 4 THR 0.927 0.149 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 5 THR 2.032 0.213 61 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 6 PRO 1.842 0.213 61 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 7 LEU 0.719 0.243 2 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
2 1 A2G 4.223 0.138 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]"
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 PRO HA 1 2 PRO QG 3.400 . 5.000 3.376 3.275 3.413 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
2 1 2 PRO HA 1 3 THR H 2.900 . 4.000 3.013 2.169 3.579 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
3 1 2 PRO HB3 1 2 PRO HD2 2.900 . 4.000 4.006 3.949 4.064 0.064 21 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
4 1 3 THR H 1 3 THR MG 3.400 . 5.000 2.793 1.668 4.007 0.132 54 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
5 1 3 THR H 1 4 THR H 3.400 . 5.000 3.243 1.821 4.594 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
6 1 3 THR HA 1 3 THR MG 3.400 . 5.000 2.602 2.119 3.189 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
7 1 3 THR HA 1 4 THR H 2.900 . 4.000 2.896 2.146 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
8 1 4 THR H 1 4 THR MG 3.400 . 5.000 3.517 2.297 3.966 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
9 1 4 THR H 1 5 THR H 3.400 . 5.000 4.319 1.759 4.578 0.041 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
10 1 4 THR H 1 5 THR MG 3.400 . 5.000 4.066 3.716 4.367 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
11 1 4 THR HA 1 4 THR MG 3.400 . 5.000 2.253 2.120 3.178 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
12 1 4 THR HA 1 5 THR H 2.400 . 3.000 2.516 2.153 3.149 0.149 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
13 1 4 THR HA 2 1 A2G HN2 3.400 . 5.000 3.695 2.587 5.138 0.138 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
14 1 4 THR HB 1 5 THR H 3.400 . 5.000 2.647 1.958 4.313 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
15 1 4 THR HB 2 1 A2G HN2 3.400 . 5.000 4.795 3.843 5.098 0.098 49 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
16 1 4 THR MG 1 5 THR H 3.400 . 5.000 2.736 1.842 3.740 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
17 1 4 THR MG 2 1 A2G HN2 3.400 . 5.000 3.651 2.800 4.239 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
18 1 5 THR H 1 5 THR HB 3.400 . 5.000 3.800 3.615 3.906 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
19 1 5 THR H 1 5 THR MG 3.400 . 5.000 3.367 2.719 3.651 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
20 1 5 THR H 1 6 PRO HD2 3.400 . 5.000 4.664 4.641 5.149 0.149 44 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
21 1 5 THR H 1 6 PRO HD3 3.400 . 5.000 5.017 4.599 5.213 0.213 61 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
22 1 5 THR H 2 1 A2G H3 3.400 . 5.000 4.340 3.960 4.716 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
23 1 5 THR H 2 1 A2G HN2 3.400 . 5.000 2.682 2.255 3.189 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
24 1 5 THR HA 1 5 THR HB 2.900 . 4.000 2.600 2.466 2.730 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
25 1 5 THR HA 1 5 THR MG 2.900 . 4.000 2.143 1.998 2.277 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
26 1 5 THR HA 1 6 PRO HD2 2.400 . 3.000 2.251 2.164 3.116 0.116 44 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
27 1 5 THR HA 1 6 PRO HD3 2.400 . 3.000 2.505 1.929 2.587 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
28 1 5 THR HB 1 6 PRO HD2 3.400 . 5.000 2.051 1.886 2.253 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
29 1 5 THR HB 1 6 PRO HD3 3.400 . 5.000 3.617 2.557 3.783 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
30 1 5 THR HB 2 1 A2G H1 3.400 . 5.000 2.270 2.139 2.395 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
31 1 5 THR HB 2 1 A2G HN2 3.400 . 5.000 4.437 4.321 4.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
32 1 5 THR MG 1 6 PRO QD 3.400 . 5.000 2.573 2.141 3.018 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
33 1 5 THR MG 2 1 A2G H5 2.900 . 4.000 2.137 2.016 2.244 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
34 1 5 THR MG 2 1 A2G HN2 3.400 . 5.000 4.178 4.086 4.298 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
35 1 6 PRO HA 1 6 PRO QG 3.400 . 5.000 3.410 3.282 3.413 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
36 1 6 PRO HA 1 7 LEU H 2.400 . 3.000 2.328 2.161 2.689 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
37 1 6 PRO HB2 1 7 LEU H 3.400 . 5.000 4.068 2.606 4.339 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
38 1 6 PRO HB3 1 7 LEU H 3.400 . 5.000 4.190 2.977 4.645 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
39 1 6 PRO QD 2 1 A2G H5 3.400 . 5.000 4.617 4.547 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
40 1 7 LEU H 1 7 LEU QB 3.400 . 5.000 2.606 2.112 2.917 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
41 1 7 LEU H 1 7 LEU HG 3.400 . 5.000 3.641 1.935 5.243 0.243 2 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
42 1 7 LEU HA 1 7 LEU QD 3.400 . 5.000 2.704 1.846 3.432 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
43 1 7 LEU HA 1 7 LEU HG 3.400 . 5.000 2.862 2.201 4.234 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
44 1 7 LEU HA 1 8 LYS H 2.900 . 4.000 2.741 2.147 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
45 1 8 LYS HA 1 8 LYS QE 3.400 . 5.000 4.028 2.083 4.508 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
46 1 8 LYS HA 1 8 LYS HG2 3.400 . 5.000 2.984 2.210 4.213 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
47 1 8 LYS HB2 1 8 LYS QE 3.400 . 5.000 3.190 2.126 4.448 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
48 1 8 LYS HB2 1 8 LYS HG2 2.900 . 4.000 2.889 2.439 3.036 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
49 1 8 LYS HB2 1 8 LYS HG3 2.900 . 4.000 2.563 2.252 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
50 1 8 LYS HB3 1 8 LYS HG2 2.900 . 4.000 2.520 2.250 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
51 1 8 LYS HB3 1 8 LYS HG3 2.900 . 4.000 2.886 2.436 3.033 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
52 1 8 LYS QD 1 8 LYS HG2 2.400 . 3.000 2.326 2.177 2.537 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
53 1 8 LYS QD 1 8 LYS HG3 2.400 . 3.000 2.332 2.166 2.541 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
54 1 8 LYS QE 1 8 LYS HG2 3.400 . 5.000 2.747 2.194 3.543 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
55 2 1 A2G H1 2 1 A2G H2 3.400 . 5.000 2.467 2.425 2.477 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
56 2 1 A2G H1 2 1 A2G HN2 3.400 . 5.000 3.041 2.994 3.108 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
57 2 1 A2G H2 2 1 A2G H3 2.400 . 3.000 3.029 3.023 3.030 0.030 37 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
58 2 1 A2G H2 2 1 A2G HN2 3.400 . 5.000 2.961 2.958 2.962 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
59 2 1 A2G H3 2 1 A2G H4 3.400 . 5.000 2.415 2.409 2.429 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
60 2 1 A2G H3 2 1 A2G H5 3.400 . 5.000 2.599 2.551 2.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
61 2 1 A2G H3 2 1 A2G HN2 3.400 . 5.000 2.558 2.512 2.616 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
62 2 1 A2G H5 2 1 A2G H6 2.400 . 3.000 3.023 2.909 3.039 0.039 7 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 ]" 1
stop_
save_
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