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 |
|
|
623778 |
5n5b   |
34099 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5n5b
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 69
_Distance_constraint_stats_list.Viol_count 227
_Distance_constraint_stats_list.Viol_total 153.133
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0163
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0337
_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 3 LYS 0.503 0.081 20 0 "[ . 1 . 2]"
1 4 ASP 0.435 0.098 13 0 "[ . 1 . 2]"
1 5 ASN 1.334 0.118 5 0 "[ . 1 . 2]"
1 6 ILE 0.529 0.098 13 0 "[ . 1 . 2]"
1 7 LYS 1.050 0.118 5 0 "[ . 1 . 2]"
1 8 HIS 0.094 0.052 2 0 "[ . 1 . 2]"
1 9 VAL 0.547 0.054 15 0 "[ . 1 . 2]"
1 10 PRO 0.039 0.012 13 0 "[ . 1 . 2]"
1 12 GLY 1.538 0.101 18 0 "[ . 1 . 2]"
1 13 GLY 0.006 0.003 12 0 "[ . 1 . 2]"
1 14 SER 0.642 0.101 18 0 "[ . 1 . 2]"
1 15 VAL 1.075 0.076 2 0 "[ . 1 . 2]"
1 16 GLN 0.152 0.098 11 0 "[ . 1 . 2]"
1 17 ILE 1.724 0.101 9 0 "[ . 1 . 2]"
1 18 VAL 0.371 0.130 11 0 "[ . 1 . 2]"
1 19 TYR 2.095 0.101 9 0 "[ . 1 . 2]"
1 20 LYS 0.478 0.130 11 0 "[ . 1 . 2]"
1 21 PRO 0.859 0.083 17 0 "[ . 1 . 2]"
1 22 VAL 0.220 0.051 11 0 "[ . 1 . 2]"
1 23 ASP 0.600 0.040 11 0 "[ . 1 . 2]"
1 24 LEU 0.137 0.060 3 0 "[ . 1 . 2]"
1 25 SER 0.286 0.051 11 0 "[ . 1 . 2]"
1 26 LYS 0.397 0.038 13 0 "[ . 1 . 2]"
1 27 VAL 0.203 0.060 3 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 3 LYS H 1 5 ASN HA 6.000 . 6.000 5.701 4.509 6.045 0.045 19 0 "[ . 1 . 2]" 1
2 1 3 LYS HA 1 5 ASN H 6.000 . 6.000 4.058 3.317 6.045 0.045 16 0 "[ . 1 . 2]" 1
3 1 3 LYS QD 1 5 ASN HA 6.000 . 6.000 5.122 3.846 6.029 0.029 8 0 "[ . 1 . 2]" 1
4 1 3 LYS HG2 1 5 ASN H 6.000 . 6.000 5.121 4.438 6.081 0.081 20 0 "[ . 1 . 2]" 1
5 1 3 LYS HG3 1 5 ASN H 6.000 . 6.000 5.198 4.842 5.832 . 0 0 "[ . 1 . 2]" 1
6 1 4 ASP HA 1 6 ILE H 6.000 . 6.000 5.565 4.822 6.098 0.098 13 0 "[ . 1 . 2]" 1
7 1 5 ASN HA 1 7 LYS H 6.000 . 6.000 5.938 4.763 6.118 0.118 5 0 "[ . 1 . 2]" 1
8 1 6 ILE MG 1 8 HIS HA 6.000 . 6.000 4.742 3.092 6.052 0.052 2 0 "[ . 1 . 2]" 1
9 1 7 LYS QB 1 9 VAL H 6.000 . 6.000 5.162 3.300 6.014 0.014 5 0 "[ . 1 . 2]" 1
10 1 7 LYS QD 1 9 VAL H 6.000 . 6.000 5.643 4.111 6.049 0.049 13 0 "[ . 1 . 2]" 1
11 1 9 VAL HA 1 12 GLY H 6.000 . 6.000 5.603 4.704 6.054 0.054 15 0 "[ . 1 . 2]" 1
12 1 9 VAL HB 1 12 GLY H 6.000 . 6.000 4.553 3.241 5.756 . 0 0 "[ . 1 . 2]" 1
13 1 10 PRO QG 1 12 GLY H 6.000 . 6.000 5.647 5.069 6.012 0.012 13 0 "[ . 1 . 2]" 1
14 1 12 GLY H 1 14 SER HA 6.000 . 6.000 5.761 4.368 6.101 0.101 18 0 "[ . 1 . 2]" 1
15 1 12 GLY H 1 15 VAL HA 6.000 . 6.000 5.846 5.305 6.043 0.043 8 0 "[ . 1 . 2]" 1
16 1 12 GLY H 1 15 VAL MG1 6.000 . 6.000 5.473 3.267 6.071 0.071 1 0 "[ . 1 . 2]" 1
17 1 12 GLY H 1 15 VAL MG2 6.000 . 6.000 3.753 2.896 5.589 . 0 0 "[ . 1 . 2]" 1
18 1 13 GLY H 1 15 VAL HB 6.000 . 6.000 4.816 3.850 6.003 0.003 12 0 "[ . 1 . 2]" 1
19 1 14 SER HA 1 16 GLN H 6.000 . 6.000 4.490 3.383 5.836 . 0 0 "[ . 1 . 2]" 1
20 1 14 SER QB 1 16 GLN H 6.000 . 6.000 5.250 4.613 6.055 0.055 12 0 "[ . 1 . 2]" 1
21 1 15 VAL HB 1 17 ILE H 6.000 . 6.000 5.876 4.849 6.076 0.076 2 0 "[ . 1 . 2]" 1
22 1 16 GLN QG 1 18 VAL QG 6.000 . 6.000 4.088 1.939 6.098 0.098 11 0 "[ . 1 . 2]" 1
23 1 17 ILE HA 1 19 TYR HD1 6.000 . 6.000 5.479 4.141 6.077 0.077 3 0 "[ . 1 . 2]" 1
24 1 17 ILE HA 1 19 TYR HE1 6.000 . 6.000 5.700 3.232 6.052 0.052 11 0 "[ . 1 . 2]" 1
25 1 17 ILE HB 1 19 TYR HE1 6.000 . 6.000 4.945 3.347 6.025 0.025 6 0 "[ . 1 . 2]" 1
26 1 17 ILE MD 1 19 TYR H 6.000 . 6.000 4.352 2.572 5.446 . 0 0 "[ . 1 . 2]" 1
27 1 17 ILE MD 1 19 TYR HA 6.000 . 6.000 5.893 4.691 6.101 0.101 9 0 "[ . 1 . 2]" 1
28 1 17 ILE MD 1 19 TYR HD1 6.000 . 6.000 4.127 2.608 6.021 0.021 20 0 "[ . 1 . 2]" 1
29 1 17 ILE MD 1 19 TYR HE1 6.000 . 6.000 3.693 2.007 6.010 0.010 20 0 "[ . 1 . 2]" 1
30 1 17 ILE MD 1 20 LYS H 6.000 . 6.000 4.205 2.534 6.002 0.002 19 0 "[ . 1 . 2]" 1
31 1 18 VAL HA 1 20 LYS H 6.000 . 6.000 4.289 3.351 6.088 0.088 11 0 "[ . 1 . 2]" 1
32 1 18 VAL HB 1 20 LYS H 6.000 . 6.000 5.482 5.081 6.130 0.130 11 0 "[ . 1 . 2]" 1
33 1 18 VAL MG1 1 20 LYS H 6.000 . 6.000 4.546 3.301 5.398 . 0 0 "[ . 1 . 2]" 1
34 1 18 VAL MG2 1 20 LYS H 6.000 . 6.000 5.283 4.383 6.055 0.055 1 0 "[ . 1 . 2]" 1
35 1 19 TYR H 1 21 PRO HD2 6.000 . 6.000 5.343 4.360 6.024 0.024 1 0 "[ . 1 . 2]" 1
36 1 19 TYR H 1 21 PRO HD3 6.000 . 6.000 4.822 3.393 5.711 . 0 0 "[ . 1 . 2]" 1
37 1 19 TYR HA 1 21 PRO HD2 6.000 . 6.000 5.970 5.083 6.055 0.055 17 0 "[ . 1 . 2]" 1
38 1 19 TYR HA 1 21 PRO QD 6.000 . 6.000 5.098 4.056 5.376 . 0 0 "[ . 1 . 2]" 1
39 1 19 TYR HA 1 21 PRO HD3 6.000 . 6.000 5.560 4.263 6.028 0.028 12 0 "[ . 1 . 2]" 1
40 1 19 TYR HD1 1 21 PRO HA 6.000 . 6.000 3.565 2.528 5.525 . 0 0 "[ . 1 . 2]" 1
41 1 19 TYR HD1 1 21 PRO HB2 6.000 . 6.000 5.600 4.875 6.083 0.083 17 0 "[ . 1 . 2]" 1
42 1 19 TYR HD1 1 21 PRO QB 6.000 . 6.000 4.657 3.431 5.367 . 0 0 "[ . 1 . 2]" 1
43 1 19 TYR HD1 1 21 PRO HB3 6.000 . 6.000 5.021 3.506 6.042 0.042 19 0 "[ . 1 . 2]" 1
44 1 19 TYR HD1 1 21 PRO QD 6.000 . 6.000 2.527 1.969 3.756 . 0 0 "[ . 1 . 2]" 1
45 1 19 TYR HD1 1 21 PRO QG 6.000 . 6.000 4.242 3.733 5.313 . 0 0 "[ . 1 . 2]" 1
46 1 19 TYR HE1 1 21 PRO HA 6.000 . 6.000 3.778 2.256 5.990 . 0 0 "[ . 1 . 2]" 1
47 1 19 TYR HE1 1 21 PRO HB2 6.000 . 6.000 5.386 3.789 6.013 0.013 10 0 "[ . 1 . 2]" 1
48 1 19 TYR HE1 1 21 PRO QB 6.000 . 6.000 4.192 2.211 5.100 . 0 0 "[ . 1 . 2]" 1
49 1 19 TYR HE1 1 21 PRO HB3 6.000 . 6.000 4.408 2.226 5.549 . 0 0 "[ . 1 . 2]" 1
50 1 19 TYR HE1 1 21 PRO QD 6.000 . 6.000 2.623 2.017 4.167 . 0 0 "[ . 1 . 2]" 1
51 1 19 TYR HE1 1 21 PRO QG 6.000 . 6.000 3.448 2.236 5.231 . 0 0 "[ . 1 . 2]" 1
52 1 20 LYS QB 1 23 ASP HA 6.000 . 6.000 5.510 4.453 6.040 0.040 11 0 "[ . 1 . 2]" 1
53 1 20 LYS QE 1 23 ASP H 6.000 . 6.000 5.260 3.517 6.034 0.034 7 0 "[ . 1 . 2]" 1
54 1 22 VAL HB 1 25 SER H 6.000 . 6.000 4.104 2.616 6.037 0.037 20 0 "[ . 1 . 2]" 1
55 1 22 VAL QG 1 25 SER H 6.000 . 6.000 3.148 1.795 4.031 0.005 1 0 "[ . 1 . 2]" 1
56 1 22 VAL QG 1 25 SER HA 6.000 . 6.000 4.505 3.588 5.353 . 0 0 "[ . 1 . 2]" 1
57 1 22 VAL MG1 1 25 SER H 6.000 . 6.000 3.746 1.796 4.737 0.004 1 0 "[ . 1 . 2]" 1
58 1 22 VAL MG1 1 25 SER HA 6.000 . 6.000 5.146 3.953 6.007 0.007 19 0 "[ . 1 . 2]" 1
59 1 22 VAL MG2 1 25 SER H 6.000 . 6.000 3.950 1.998 5.199 . 0 0 "[ . 1 . 2]" 1
60 1 22 VAL MG2 1 25 SER HA 6.000 . 6.000 5.327 3.759 6.051 0.051 11 0 "[ . 1 . 2]" 1
61 1 23 ASP H 1 26 LYS QB 6.000 . 6.000 5.113 4.443 6.032 0.032 11 0 "[ . 1 . 2]" 1
62 1 23 ASP H 1 26 LYS QD 6.000 . 6.000 5.946 5.193 6.038 0.038 13 0 "[ . 1 . 2]" 1
63 1 23 ASP HA 1 26 LYS H 6.000 . 6.000 3.447 3.001 4.161 . 0 0 "[ . 1 . 2]" 1
64 1 23 ASP QB 1 26 LYS H 6.000 . 6.000 4.708 4.381 5.026 . 0 0 "[ . 1 . 2]" 1
65 1 23 ASP HB2 1 26 LYS H 6.000 . 6.000 5.485 4.670 5.987 . 0 0 "[ . 1 . 2]" 1
66 1 23 ASP HB3 1 26 LYS H 6.000 . 6.000 5.170 4.700 5.743 . 0 0 "[ . 1 . 2]" 1
67 1 24 LEU HA 1 27 VAL HB 6.000 . 6.000 5.144 3.549 6.060 0.060 3 0 "[ . 1 . 2]" 1
68 1 24 LEU HA 1 27 VAL QG 6.000 . 6.000 3.947 2.816 5.966 . 0 0 "[ . 1 . 2]" 1
69 1 25 SER QB 1 27 VAL H 6.000 . 6.000 5.181 4.669 6.043 0.043 18 0 "[ . 1 . 2]" 1
stop_
save_
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