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 |
|
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566861 |
2md3   |
19470 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2md3
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 30
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 25.620
_Distance_constraint_stats_list.Viol_max 0.168
_Distance_constraint_stats_list.Viol_rms 0.0312
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0640
_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 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 0.000 0.000 . 0 "[ . 1]"
1 3 GLY 0.000 0.000 . 0 "[ . 1]"
1 4 LYS 2.562 0.168 10 0 "[ . 1]"
1 5 ASN 2.105 0.168 10 0 "[ . 1]"
1 6 LYS 0.000 0.000 . 0 "[ . 1]"
1 7 SER 0.000 0.000 . 0 "[ . 1]"
1 8 ARG 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 1 LYS H1 1 1 LYS QB . . 3.300 2.872 2.362 3.206 . 0 0 "[ . 1]" 1
2 1 1 LYS H1 1 1 LYS QD . . 4.000 3.354 2.190 3.993 . 0 0 "[ . 1]" 1
3 1 1 LYS H1 1 1 LYS QG . . 3.800 2.633 1.958 3.729 . 0 0 "[ . 1]" 1
4 1 1 LYS H1 1 2 PHE H . . 2.800 2.527 2.149 2.785 . 0 0 "[ . 1]" 1
5 1 1 LYS HA 1 2 PHE H . . 3.000 2.916 2.746 2.971 . 0 0 "[ . 1]" 1
6 1 2 PHE H 1 2 PHE QB . . 3.300 2.399 2.157 2.653 . 0 0 "[ . 1]" 1
7 1 2 PHE H 1 3 GLY H . . 2.800 2.406 1.925 2.760 . 0 0 "[ . 1]" 1
8 1 2 PHE HA 1 3 GLY H . . 3.500 3.196 2.846 3.496 . 0 0 "[ . 1]" 1
9 1 3 GLY H 1 4 LYS H . . 2.800 2.628 2.288 2.767 . 0 0 "[ . 1]" 1
10 1 4 LYS H 1 4 LYS QB . . 3.300 2.199 2.199 2.200 . 0 0 "[ . 1]" 1
11 1 4 LYS H 1 4 LYS QD . . 3.800 3.808 3.807 3.808 0.008 10 0 "[ . 1]" 1
12 1 4 LYS H 1 4 LYS QG . . 4.000 4.038 4.037 4.039 0.039 6 0 "[ . 1]" 1
13 1 4 LYS H 1 5 ASN H . . 2.800 2.436 2.434 2.437 . 0 0 "[ . 1]" 1
14 1 4 LYS HA 1 5 ASN H . . 3.300 3.467 3.467 3.468 0.168 10 0 "[ . 1]" 1
15 1 4 LYS QB 1 5 ASN H . . 3.300 2.955 2.955 2.956 . 0 0 "[ . 1]" 1
16 1 4 LYS QD 1 5 ASN H . . 3.800 3.153 3.117 3.172 . 0 0 "[ . 1]" 1
17 1 4 LYS QG 1 5 ASN H . . 4.000 4.043 4.043 4.044 0.044 4 0 "[ . 1]" 1
18 1 5 ASN H 1 5 ASN QB . . 3.800 2.603 2.320 2.954 . 0 0 "[ . 1]" 1
19 1 5 ASN H 1 6 LYS H . . 2.800 2.673 2.548 2.758 . 0 0 "[ . 1]" 1
20 1 5 ASN HA 1 6 LYS H . . 3.400 2.940 2.865 2.968 . 0 0 "[ . 1]" 1
21 1 6 LYS H 1 6 LYS QB . . 3.300 2.433 2.191 2.590 . 0 0 "[ . 1]" 1
22 1 6 LYS H 1 6 LYS QD . . 3.800 3.625 3.261 3.794 . 0 0 "[ . 1]" 1
23 1 6 LYS H 1 6 LYS QG . . 4.000 2.695 2.051 3.979 . 0 0 "[ . 1]" 1
24 1 6 LYS H 1 7 SER H . . 2.800 2.572 2.337 2.770 . 0 0 "[ . 1]" 1
25 1 6 LYS HA 1 7 SER H . . 3.600 3.338 2.938 3.571 . 0 0 "[ . 1]" 1
26 1 7 SER H 1 7 SER QB . . 3.800 2.504 2.132 3.029 . 0 0 "[ . 1]" 1
27 1 7 SER H 1 8 ARG H . . 2.800 2.509 1.975 2.766 . 0 0 "[ . 1]" 1
28 1 7 SER HA 1 8 ARG H . . 3.600 3.534 3.466 3.571 . 0 0 "[ . 1]" 1
29 1 8 ARG H 1 8 ARG QB . . 3.800 2.328 2.097 2.733 . 0 0 "[ . 1]" 1
30 1 8 ARG H 1 8 ARG QD . . 4.000 3.534 2.747 3.998 . 0 0 "[ . 1]" 1
stop_
save_
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