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 |
|
|
625702 |
5nvb   |
34129 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nvb
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 38
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 51.483
_Distance_constraint_stats_list.Viol_max 0.166
_Distance_constraint_stats_list.Viol_rms 0.0133
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0322
_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 1 LYS 0.460 0.100 19 0 "[ . 1 . 2]"
1 2 ASN 0.070 0.016 20 0 "[ . 1 . 2]"
1 3 VAL 0.573 0.100 19 0 "[ . 1 . 2]"
1 5 SER 0.183 0.069 14 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.275 0.100 4 0 "[ . 1 . 2]"
1 8 GLY 0.515 0.051 11 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 THR 0.275 0.100 4 0 "[ . 1 . 2]"
1 11 GLU 0.515 0.051 11 0 "[ . 1 . 2]"
1 12 ASN 0.959 0.166 14 0 "[ . 1 . 2]"
1 13 LEU 0.183 0.034 15 0 "[ . 1 . 2]"
1 14 LYS 0.959 0.166 14 0 "[ . 1 . 2]"
1 15 HIS 0.183 0.034 15 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 1 LYS HA 1 3 VAL H 6.000 . 6.000 4.115 3.064 4.859 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS QE 1 3 VAL H 6.000 . 6.000 5.551 3.507 6.100 0.100 19 0 "[ . 1 . 2]" 1
3 1 2 ASN HA 1 5 SER H 6.000 . 6.000 5.431 2.696 6.016 0.016 20 0 "[ . 1 . 2]" 1
4 1 3 VAL HA 1 5 SER H 6.000 . 6.000 4.098 3.457 6.069 0.069 14 0 "[ . 1 . 2]" 1
5 1 3 VAL QG 1 5 SER H 6.000 . 6.000 4.429 4.117 5.028 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL MG1 1 5 SER H 6.000 . 6.000 5.022 4.403 5.533 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL MG2 1 5 SER H 6.000 . 6.000 5.087 4.315 5.952 . 0 0 "[ . 1 . 2]" 1
8 1 5 SER HA 1 8 GLY H 6.000 . 6.000 4.852 4.128 5.230 . 0 0 "[ . 1 . 2]" 1
9 1 5 SER QB 1 7 ILE H 6.000 . 6.000 2.865 2.160 3.415 . 0 0 "[ . 1 . 2]" 1
10 1 5 SER HB2 1 7 ILE H 6.000 . 6.000 3.438 2.597 4.852 . 0 0 "[ . 1 . 2]" 1
11 1 5 SER HB2 1 8 GLY H 6.000 . 6.000 4.136 2.964 5.335 . 0 0 "[ . 1 . 2]" 1
12 1 5 SER HB3 1 7 ILE H 6.000 . 6.000 3.591 2.251 4.683 . 0 0 "[ . 1 . 2]" 1
13 1 5 SER HB3 1 8 GLY H 6.000 . 6.000 4.113 2.532 4.978 . 0 0 "[ . 1 . 2]" 1
14 1 6 LYS H 1 8 GLY H 6.000 . 6.000 4.408 4.168 4.719 . 0 0 "[ . 1 . 2]" 1
15 1 6 LYS HA 1 8 GLY H 6.000 . 6.000 3.992 3.234 4.299 . 0 0 "[ . 1 . 2]" 1
16 1 7 ILE HA 1 9 SER H 6.000 . 6.000 3.852 3.508 4.018 . 0 0 "[ . 1 . 2]" 1
17 1 7 ILE HA 1 10 THR H 6.000 . 6.000 3.172 2.893 3.495 . 0 0 "[ . 1 . 2]" 1
18 1 7 ILE MD 1 10 THR HA 6.000 . 6.000 5.786 5.011 6.025 0.025 19 0 "[ . 1 . 2]" 1
19 1 7 ILE MD 1 10 THR HB 6.000 . 6.000 4.440 3.404 5.007 . 0 0 "[ . 1 . 2]" 1
20 1 7 ILE MG 1 10 THR H 6.000 . 6.000 3.858 3.602 4.213 . 0 0 "[ . 1 . 2]" 1
21 1 7 ILE MG 1 10 THR HA 6.000 . 6.000 5.300 4.773 6.100 0.100 4 0 "[ . 1 . 2]" 1
22 1 7 ILE MG 1 10 THR HB 6.000 . 6.000 3.743 2.243 5.560 . 0 0 "[ . 1 . 2]" 1
23 1 8 GLY H 1 11 GLU HB2 6.000 . 6.000 5.351 4.739 5.816 . 0 0 "[ . 1 . 2]" 1
24 1 8 GLY H 1 11 GLU HB3 6.000 . 6.000 5.995 5.380 6.051 0.051 11 0 "[ . 1 . 2]" 1
25 1 8 GLY QA 1 11 GLU QB 6.000 . 6.000 2.546 2.098 2.841 . 0 0 "[ . 1 . 2]" 1
26 1 8 GLY QA 1 11 GLU QG 6.000 . 6.000 4.378 4.042 4.783 . 0 0 "[ . 1 . 2]" 1
27 1 9 SER HA 1 12 ASN H 6.000 . 6.000 3.837 3.342 4.226 . 0 0 "[ . 1 . 2]" 1
28 1 10 THR HA 1 13 LEU H 6.000 . 6.000 3.734 3.399 4.874 . 0 0 "[ . 1 . 2]" 1
29 1 10 THR MG 1 12 ASN H 6.000 . 6.000 5.063 4.456 5.416 . 0 0 "[ . 1 . 2]" 1
30 1 11 GLU HA 1 13 LEU H 6.000 . 6.000 3.831 3.198 4.119 . 0 0 "[ . 1 . 2]" 1
31 1 11 GLU QB 1 13 LEU QD 6.000 . 6.000 4.929 4.495 5.931 . 0 0 "[ . 1 . 2]" 1
32 1 11 GLU QG 1 13 LEU QD 6.000 . 6.000 4.327 3.159 5.223 . 0 0 "[ . 1 . 2]" 1
33 1 12 ASN HA 1 14 LYS H 6.000 . 6.000 5.499 3.821 6.166 0.166 14 0 "[ . 1 . 2]" 1
34 1 12 ASN QB 1 14 LYS H 6.000 . 6.000 4.510 2.401 5.563 . 0 0 "[ . 1 . 2]" 1
35 1 12 ASN HB2 1 14 LYS HA 6.000 . 6.000 5.446 4.022 6.047 0.047 9 0 "[ . 1 . 2]" 1
36 1 12 ASN HB3 1 14 LYS HA 6.000 . 6.000 5.313 3.717 6.031 0.031 16 0 "[ . 1 . 2]" 1
37 1 13 LEU MD1 1 15 HIS HD2 6.000 . 6.000 4.437 2.843 6.032 0.032 19 0 "[ . 1 . 2]" 1
38 1 13 LEU MD2 1 15 HIS HD2 6.000 . 6.000 5.424 3.323 6.034 0.034 15 0 "[ . 1 . 2]" 1
stop_
save_
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