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 |
|
|
391815 |
1plw   |
5915 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1plw
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 46
_Distance_constraint_stats_list.Viol_count 121
_Distance_constraint_stats_list.Viol_total 265.143
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0274
_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 TYR 0.258 0.044 79 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 2 GLY 0.048 0.016 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 3 GLY 0.598 0.044 79 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 4 PHE 2.949 0.072 78 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
1 5 MET 2.717 0.072 78 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]"
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 TYR HA 1 1 TYR QD 4.000 . 4.000 2.675 2.125 3.237 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
2 1 1 TYR HA 1 1 TYR QE 5.600 . 5.600 4.561 4.315 5.014 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
3 1 1 TYR HA 1 2 GLY H 2.900 . 2.900 2.433 2.259 2.573 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
4 1 1 TYR HA 1 3 GLY H 4.500 . 4.500 4.122 3.050 4.544 0.044 79 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
5 1 1 TYR QB 1 2 GLY H 3.700 . 3.700 3.184 2.828 3.375 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
6 1 1 TYR QB 1 3 GLY H 5.200 . 5.200 3.811 2.413 4.695 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
7 1 1 TYR QD 1 2 GLY H 5.500 . 5.500 2.706 1.974 3.004 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
8 1 1 TYR QD 1 2 GLY QA 5.700 . 5.700 3.487 2.795 4.009 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
9 1 1 TYR QD 1 3 GLY H 6.000 . 6.000 2.980 1.898 4.276 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
10 1 1 TYR QD 1 4 PHE H 6.000 . 6.000 4.159 3.009 5.191 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
11 1 1 TYR QD 1 5 MET H 6.000 . 6.000 4.738 3.627 5.355 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
12 1 1 TYR QD 1 5 MET QG 6.000 . 6.000 4.276 2.608 4.781 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
13 1 1 TYR QE 1 2 GLY H 6.000 . 6.000 3.652 3.335 3.834 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
14 1 1 TYR QE 1 2 GLY QA 5.400 . 5.400 4.146 2.972 4.320 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
15 1 1 TYR QE 1 3 GLY H 6.000 . 6.000 3.672 2.013 5.348 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
16 1 1 TYR QE 1 4 PHE H 6.000 . 6.000 4.155 2.334 5.377 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
17 1 2 GLY H 1 2 GLY QA 2.700 . 2.700 2.340 2.185 2.490 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
18 1 2 GLY H 1 3 GLY H 3.800 . 3.800 2.303 1.784 2.952 0.016 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
19 1 2 GLY QA 1 4 PHE QD 5.500 . 5.500 3.414 1.978 4.370 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
20 1 2 GLY QA 1 4 PHE QE 6.000 . 6.000 3.795 2.387 4.779 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
21 1 3 GLY H 1 4 PHE H 2.900 . 2.900 2.617 2.060 2.932 0.032 22 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
22 1 3 GLY H 1 4 PHE QB 6.000 . 6.000 4.634 3.595 5.358 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
23 1 3 GLY H 1 4 PHE QD 6.000 . 6.000 3.281 2.226 4.553 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
24 1 3 GLY H 1 4 PHE QE 6.000 . 6.000 4.047 3.119 5.368 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
25 1 3 GLY QA 1 4 PHE H 2.900 . 2.900 2.584 2.450 2.675 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
26 1 3 GLY QA 1 5 MET H 4.500 . 4.500 3.829 3.408 4.063 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
27 1 4 PHE H 1 4 PHE QB 3.200 . 3.200 2.875 2.429 2.952 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
28 1 4 PHE H 1 4 PHE QD 4.400 . 4.400 2.332 1.915 2.894 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
29 1 4 PHE H 1 4 PHE QE 5.800 . 5.800 3.872 3.699 4.240 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
30 1 4 PHE H 1 5 MET H 2.900 . 2.900 2.036 1.987 2.090 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
31 1 4 PHE H 1 5 MET HA 4.700 . 4.700 4.733 4.703 4.772 0.072 78 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
32 1 4 PHE H 1 5 MET QG 5.100 . 5.100 3.658 2.990 4.506 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
33 1 4 PHE HA 1 5 MET H 3.600 . 3.600 3.510 3.453 3.539 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
34 1 4 PHE QB 1 5 MET H 3.700 . 3.700 3.215 2.583 3.389 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
35 1 4 PHE QD 1 5 MET H 5.800 . 5.800 2.880 2.214 3.163 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
36 1 4 PHE QD 1 5 MET HA 5.600 . 5.600 3.788 2.796 5.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
37 1 4 PHE QD 1 5 MET QB 6.000 . 6.000 4.011 1.947 4.778 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
38 1 4 PHE QD 1 5 MET ME 6.000 . 6.000 3.497 1.985 4.471 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
39 1 4 PHE QD 1 5 MET QG 5.400 . 5.400 2.792 1.997 4.088 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
40 1 4 PHE QE 1 5 MET H 6.000 . 6.000 4.062 3.556 5.042 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
41 1 4 PHE QE 1 5 MET ME 6.000 . 6.000 3.414 1.851 4.467 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
42 1 4 PHE QE 1 5 MET QG 5.600 . 5.600 2.983 1.847 4.465 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
43 1 5 MET H 1 5 MET HA 3.000 . 3.000 2.845 2.824 2.935 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
44 1 5 MET H 1 5 MET QB 3.700 . 3.700 2.541 2.173 3.011 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
45 1 5 MET H 1 5 MET QG 3.200 . 3.200 2.226 1.775 2.860 0.025 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
46 1 5 MET HA 1 5 MET ME 4.300 . 4.300 3.276 2.056 3.682 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8]" 1
stop_
save_
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