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 |
|
|
378043 |
1gjz   |
5101 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gjz
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 31
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 6.015
_Distance_constraint_stats_list.Viol_max 0.201
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.1880
_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 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 5 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 21 PRO 0.000 0.000 . 0 "[ . 1 . ]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . ]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 26 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 28 VAL 0.376 0.201 2 0 "[ . 1 . ]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 44 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 45 LEU 0.376 0.201 2 0 "[ . 1 . ]"
1 46 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 47 PHE 0.000 0.000 . 0 "[ . 1 . ]"
1 48 ALA 0.000 0.000 . 0 "[ . 1 . ]"
2 3 MET 0.000 0.000 . 0 "[ . 1 . ]"
2 5 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 6 PHE 0.000 0.000 . 0 "[ . 1 . ]"
2 8 LYS 0.000 0.000 . 0 "[ . 1 . ]"
2 19 VAL 0.000 0.000 . 0 "[ . 1 . ]"
2 21 PRO 0.000 0.000 . 0 "[ . 1 . ]"
2 22 SER 0.000 0.000 . 0 "[ . 1 . ]"
2 24 THR 0.000 0.000 . 0 "[ . 1 . ]"
2 25 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 26 GLU 0.000 0.000 . 0 "[ . 1 . ]"
2 28 VAL 0.376 0.201 2 0 "[ . 1 . ]"
2 32 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 44 ARG 0.000 0.000 . 0 "[ . 1 . ]"
2 45 LEU 0.376 0.201 2 0 "[ . 1 . ]"
2 46 ILE 0.000 0.000 . 0 "[ . 1 . ]"
2 47 PHE 0.000 0.000 . 0 "[ . 1 . ]"
2 48 ALA 0.000 0.000 . 0 "[ . 1 . ]"
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 MET ME 2 25 ILE MG 5.000 . 5.000 2.800 1.858 3.123 . 0 0 "[ . 1 . ]" 1
2 1 3 MET ME 2 45 LEU MD2 5.000 . 5.000 2.094 1.556 2.887 . 0 0 "[ . 1 . ]" 1
3 1 5 ILE MD 2 45 LEU HG 5.000 . 5.000 4.507 3.835 4.709 . 0 0 "[ . 1 . ]" 1
4 1 5 ILE MD 2 47 PHE QD 5.000 . 5.000 2.982 2.560 3.413 . 0 0 "[ . 1 . ]" 1
5 1 5 ILE MD 2 47 PHE QE 5.000 . 5.000 2.552 2.064 3.317 . 0 0 "[ . 1 . ]" 1
6 1 5 ILE MG 2 45 LEU MD2 5.000 . 5.000 2.198 1.508 3.395 . 0 0 "[ . 1 . ]" 1
7 1 6 PHE HB2 2 46 ILE MD 5.000 . 5.000 3.255 3.103 3.408 . 0 0 "[ . 1 . ]" 1
8 1 8 LYS HB3 2 48 ALA MB 5.000 . 5.000 3.168 2.124 4.053 . 0 0 "[ . 1 . ]" 1
9 1 8 LYS QD 2 48 ALA MB 5.000 . 5.000 3.120 2.635 4.175 . 0 0 "[ . 1 . ]" 1
10 1 19 VAL MG2 2 25 ILE MD 5.000 . 5.000 2.619 2.223 3.119 . 0 0 "[ . 1 . ]" 1
11 1 21 PRO HB2 2 26 GLU HB2 5.000 . 5.000 2.452 2.098 2.919 . 0 0 "[ . 1 . ]" 1
12 1 21 PRO HB3 2 25 ILE MD 5.000 . 5.000 4.057 3.606 4.472 . 0 0 "[ . 1 . ]" 1
13 1 21 PRO HG3 2 26 GLU HB3 5.000 . 5.000 4.549 4.117 4.878 . 0 0 "[ . 1 . ]" 1
14 1 21 PRO HG3 2 26 GLU HB2 5.000 . 5.000 4.534 4.212 4.930 . 0 0 "[ . 1 . ]" 1
15 1 22 SER HA 2 24 THR MG 5.000 . 5.000 2.487 1.738 3.131 . 0 0 "[ . 1 . ]" 1
16 1 24 THR MG 2 24 THR MG 5.000 . 5.000 3.017 1.935 4.798 . 0 0 "[ . 1 . ]" 1
17 1 25 ILE MD 2 28 VAL MG1 5.000 . 5.000 2.022 1.591 2.561 . 0 0 "[ . 1 . ]" 1
18 1 25 ILE MD 2 47 PHE QE 5.000 . 5.000 4.215 3.631 4.527 . 0 0 "[ . 1 . ]" 1
19 1 25 ILE MD 2 25 ILE MD 5.000 . 5.000 4.574 4.143 4.976 . 0 0 "[ . 1 . ]" 1
20 1 25 ILE MG 2 47 PHE QE 5.000 . 5.000 2.272 1.969 2.575 . 0 0 "[ . 1 . ]" 1
21 1 28 VAL MG1 2 45 LEU MD2 5.000 . 5.000 3.839 2.751 5.201 0.201 2 0 "[ . 1 . ]" 1
22 1 28 VAL MG2 2 47 PHE QE 5.000 . 5.000 2.767 2.125 4.248 . 0 0 "[ . 1 . ]" 1
23 1 28 VAL MG2 2 47 PHE HZ 5.000 . 5.000 2.447 1.725 3.862 . 0 0 "[ . 1 . ]" 1
24 1 32 ILE MD 2 47 PHE QD 5.000 . 5.000 2.775 2.401 3.746 . 0 0 "[ . 1 . ]" 1
25 1 44 ARG QB 2 46 ILE MG 5.000 . 5.000 4.143 3.621 4.689 . 0 0 "[ . 1 . ]" 1
26 1 44 ARG QB 2 48 ALA MB 5.000 . 5.000 2.224 1.819 2.566 . 0 0 "[ . 1 . ]" 1
27 1 46 ILE HB 2 46 ILE MD 5.000 . 5.000 2.743 2.340 3.169 . 0 0 "[ . 1 . ]" 1
28 1 46 ILE MD 2 46 ILE MG 5.000 . 5.000 2.130 1.605 3.051 . 0 0 "[ . 1 . ]" 1
29 1 46 ILE MD 2 48 ALA MB 5.000 . 5.000 2.856 2.533 3.203 . 0 0 "[ . 1 . ]" 1
30 1 46 ILE HG12 2 46 ILE MG 5.000 . 5.000 4.058 3.841 4.752 . 0 0 "[ . 1 . ]" 1
31 1 46 ILE MG 2 46 ILE MG 5.000 . 5.000 3.184 2.714 4.014 . 0 0 "[ . 1 . ]" 1
stop_
save_
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