NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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647210 |
6knp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6knp
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 24
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 86.615
_Distance_constraint_stats_list.Viol_max 0.298
_Distance_constraint_stats_list.Viol_rms 0.0332
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.1094
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 PHE 2.097 0.298 2 0 "[ . 1 . 2 ]"
1 3 ARG 1.840 0.143 10 0 "[ . 1 . 2 ]"
1 4 SER 2.097 0.298 2 0 "[ . 1 . 2 ]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 CYS 0.000 0.000 . 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 GLY QA 1 2 PHE H . . 2.400 2.270 2.173 2.388 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 PHE H 1 3 ARG H . . 4.000 3.550 3.482 3.701 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 PHE HA 1 3 ARG H . . 2.400 2.224 2.158 2.265 . 0 0 "[ . 1 . 2 ]" 1
4 1 2 PHE HB2 1 3 ARG H . . 5.500 4.442 4.396 4.501 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 PHE HB2 1 4 SER H . . 5.000 5.044 4.620 5.298 0.298 2 0 "[ . 1 . 2 ]" 1
6 1 3 ARG H 1 3 ARG QG . . 5.000 2.754 2.374 3.036 . 0 0 "[ . 1 . 2 ]" 1
7 1 3 ARG HA 1 3 ARG QD . . 5.000 3.911 3.663 4.005 . 0 0 "[ . 1 . 2 ]" 1
8 1 3 ARG HA 1 3 ARG HE . . 5.000 5.084 5.026 5.143 0.143 10 0 "[ . 1 . 2 ]" 1
9 1 3 ARG HA 1 4 SER H . . 2.400 2.222 2.163 2.314 . 0 0 "[ . 1 . 2 ]" 1
10 1 3 ARG QG 1 4 SER H . . 6.000 4.355 4.229 4.495 . 0 0 "[ . 1 . 2 ]" 1
11 1 4 SER HB2 1 6 CYS H . . 6.000 3.332 2.794 3.844 . 0 0 "[ . 1 . 2 ]" 1
12 1 4 SER HB2 1 7 ALA H . . 5.500 4.158 3.928 4.405 . 0 0 "[ . 1 . 2 ]" 1
13 1 5 PRO HA 1 6 CYS H . . 3.500 2.886 2.825 2.917 . 0 0 "[ . 1 . 2 ]" 1
14 1 6 CYS QB 1 10 CYS H . . 5.500 4.451 4.370 4.505 . 0 0 "[ . 1 . 2 ]" 1
15 1 7 ALA H 1 9 PHE H . . 5.500 3.976 3.796 4.143 . 0 0 "[ . 1 . 2 ]" 1
16 1 7 ALA HA 1 8 PRO HA . . 4.200 1.917 1.883 1.990 . 0 0 "[ . 1 . 2 ]" 1
17 1 7 ALA HA 1 9 PHE H . . 5.500 2.025 1.925 2.123 . 0 0 "[ . 1 . 2 ]" 1
18 1 7 ALA HA 1 9 PHE QD . . 5.500 4.499 4.420 4.567 . 0 0 "[ . 1 . 2 ]" 1
19 1 7 ALA HA 1 10 CYS H . . 5.500 4.230 4.049 4.318 . 0 0 "[ . 1 . 2 ]" 1
20 1 8 PRO HA 1 9 PHE H . . 3.500 2.935 2.858 3.007 . 0 0 "[ . 1 . 2 ]" 1
21 1 8 PRO HD2 1 9 PHE H . . 6.000 3.684 3.532 3.863 . 0 0 "[ . 1 . 2 ]" 1
22 1 9 PHE H 1 10 CYS H . . 6.000 3.462 3.397 3.592 . 0 0 "[ . 1 . 2 ]" 1
23 1 9 PHE HA 1 10 CYS H . . 5.370 2.392 2.318 2.434 . 0 0 "[ . 1 . 2 ]" 1
24 1 9 PHE QB 1 10 CYS H . . 6.000 3.837 3.773 3.859 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
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