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 |
|
|
626548 |
5ohd   |
34164 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ohd
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 26
_Distance_constraint_stats_list.Viol_count 159
_Distance_constraint_stats_list.Viol_total 635.658
_Distance_constraint_stats_list.Viol_max 0.748
_Distance_constraint_stats_list.Viol_rms 0.1499
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0611
_Distance_constraint_stats_list.Viol_average_violations_only 0.1999
_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 16 TRP 0.222 0.057 1 0 "[ . 1 . 2]"
1 17 LEU 0.100 0.025 17 0 "[ . 1 . 2]"
1 20 ILE 0.332 0.046 1 0 "[ . 1 . 2]"
1 21 ILE 0.054 0.023 7 0 "[ . 1 . 2]"
1 24 ILE 0.599 0.086 11 0 "[ . 1 . 2]"
1 25 PHE 8.573 0.606 17 3 "[ . 1 .*+ -2]"
1 28 THR 6.910 0.558 11 3 "[ . -1+ .* 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 7.672 0.735 17 7 "[- *. 1* **+* 2]"
1 33 VAL 7.321 0.748 17 7 "[- *. 1* **+* 2]"
2 16 TRP 0.165 0.046 1 0 "[ . 1 . 2]"
2 17 LEU 0.105 0.042 19 0 "[ . 1 . 2]"
2 20 ILE 0.354 0.057 1 0 "[ . 1 . 2]"
2 21 ILE 0.067 0.041 3 0 "[ . 1 . 2]"
2 24 ILE 0.788 0.085 11 0 "[ . 1 . 2]"
2 25 PHE 7.502 0.558 11 3 "[ . -1+ .* 2]"
2 28 THR 7.808 0.606 17 3 "[ . 1 .*+ -2]"
2 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 PHE 7.321 0.748 17 7 "[- *. 1* **+* 2]"
2 33 VAL 7.672 0.735 17 7 "[- *. 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 16 TRP HH2 2 20 ILE MD . . 3.500 3.197 2.172 3.548 0.048 19 0 "[ . 1 . 2]" 1
2 1 16 TRP HZ3 2 20 ILE MD . . 3.500 3.159 1.977 3.557 0.057 1 0 "[ . 1 . 2]" 1
3 1 17 LEU MD2 2 20 ILE MD . . 3.000 2.710 1.904 3.025 0.025 17 0 "[ . 1 . 2]" 1
4 1 20 ILE MD 2 16 TRP HH2 . . 3.500 3.208 2.131 3.535 0.035 1 0 "[ . 1 . 2]" 1
5 1 20 ILE MD 2 16 TRP HZ3 . . 3.500 3.170 2.226 3.546 0.046 1 0 "[ . 1 . 2]" 1
6 1 20 ILE MD 2 17 LEU MD2 . . 3.000 2.671 2.044 3.042 0.042 19 0 "[ . 1 . 2]" 1
7 1 20 ILE MG 2 21 ILE MD . . 3.000 2.678 1.882 3.041 0.041 3 0 "[ . 1 . 2]" 1
8 1 21 ILE MD 2 20 ILE MG . . 3.000 2.833 2.354 3.023 0.023 7 0 "[ . 1 . 2]" 1
9 1 21 ILE MG 2 24 ILE MD . . 3.000 2.548 1.913 3.004 0.004 17 0 "[ . 1 . 2]" 1
10 1 21 ILE MG 2 24 ILE HG13 . . 3.500 3.272 2.266 3.512 0.012 13 0 "[ . 1 . 2]" 1
11 1 21 ILE MG 2 24 ILE MG . . 3.000 2.637 2.001 2.990 . 0 0 "[ . 1 . 2]" 1
12 1 24 ILE MD 2 21 ILE MG . . 3.000 2.431 1.878 2.991 . 0 0 "[ . 1 . 2]" 1
13 1 24 ILE HG13 2 21 ILE MG . . 3.500 3.149 2.326 3.506 0.006 17 0 "[ . 1 . 2]" 1
14 1 24 ILE MG 2 21 ILE MG . . 3.000 2.600 1.949 2.952 . 0 0 "[ . 1 . 2]" 1
15 1 24 ILE MG 2 25 PHE QD . . 3.000 2.988 2.757 3.086 0.086 11 0 "[ . 1 . 2]" 1
16 1 25 PHE QD 2 24 ILE MG . . 3.000 2.996 2.650 3.085 0.085 11 0 "[ . 1 . 2]" 1
17 1 25 PHE QD 2 28 THR MG . . 3.000 3.390 3.051 3.606 0.606 17 3 "[ . 1 .*+ -2]" 1
18 1 28 THR HB 2 28 THR MG . . 3.000 2.580 1.945 3.002 0.002 3 0 "[ . 1 . 2]" 1
19 1 28 THR MG 2 25 PHE QD . . 3.000 3.344 2.972 3.558 0.558 11 3 "[ . -1+ .* 2]" 1
20 1 28 THR MG 2 28 THR HB . . 3.000 2.604 1.947 2.971 . 0 0 "[ . 1 . 2]" 1
21 1 28 THR MG 2 29 VAL QG . . 3.000 2.837 2.433 2.978 . 0 0 "[ . 1 . 2]" 1
22 1 29 VAL QG 2 28 THR MG . . 3.000 2.835 2.422 2.980 . 0 0 "[ . 1 . 2]" 1
23 1 29 VAL QG 2 32 PHE QE . . 3.000 2.455 1.987 2.781 . 0 0 "[ . 1 . 2]" 1
24 1 32 PHE QE 2 29 VAL QG . . 3.000 2.385 1.969 2.762 . 0 0 "[ . 1 . 2]" 1
25 1 32 PHE QE 2 33 VAL QG . . 3.000 3.345 2.218 3.735 0.735 17 7 "[- *. 1* **+* 2]" 1
26 1 33 VAL QG 2 32 PHE QE . . 3.000 3.327 2.226 3.748 0.748 17 7 "[- *. 1* **+* 2]" 1
stop_
save_
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