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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627194 |
5xek   |
36072 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xek
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 22
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 147.026
_Distance_constraint_stats_list.Viol_max 0.379
_Distance_constraint_stats_list.Viol_rms 0.0597
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0167
_Distance_constraint_stats_list.Viol_average_violations_only 0.1313
_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 GLU 0.591 0.110 15 0 "[ . 1 . 2]"
1 2 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 MET 0.098 0.098 4 0 "[ . 1 . 2]"
1 11 ARG 3.374 0.379 11 0 "[ . 1 . 2]"
1 12 ALA 0.025 0.017 9 0 "[ . 1 . 2]"
1 15 ILE 1.749 0.271 19 0 "[ . 1 . 2]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 HIS 0.835 0.097 8 0 "[ . 1 . 2]"
1 21 SER 2.584 0.271 19 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 0.025 0.017 9 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.679 0.296 10 0 "[ . 1 . 2]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.679 0.296 10 0 "[ . 1 . 2]"
1 30 TRP 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 GLU HA 1 1 GLU QG . . 3.210 2.633 2.055 3.320 0.110 15 0 "[ . 1 . 2]" 1
2 1 2 GLU HA 1 3 GLU H . . 2.870 2.559 2.274 2.855 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLU HA 1 11 ARG HA . . 3.230 2.143 2.000 2.687 . 0 0 "[ . 1 . 2]" 1
4 1 4 CYS HA 1 5 CYS H . . 3.660 2.246 2.163 2.410 . 0 0 "[ . 1 . 2]" 1
5 1 6 ILE HA 1 6 ILE HG13 . . 3.720 3.018 2.726 3.445 . 0 0 "[ . 1 . 2]" 1
6 1 8 MET HA 1 8 MET HG2 . . 3.780 2.875 2.206 3.878 0.098 4 0 "[ . 1 . 2]" 1
7 1 11 ARG HA 1 11 ARG QD . . 3.410 3.254 1.883 3.789 0.379 11 0 "[ . 1 . 2]" 1
8 1 11 ARG HA 1 12 ALA MB . . 4.230 3.971 3.887 4.060 . 0 0 "[ . 1 . 2]" 1
9 1 12 ALA HA 1 23 CYS HA . . 3.640 3.272 2.846 3.657 0.017 9 0 "[ . 1 . 2]" 1
10 1 15 ILE HA 1 15 ILE HG12 . . 4.110 3.028 2.435 3.558 . 0 0 "[ . 1 . 2]" 1
11 1 15 ILE HA 1 16 LEU H . . 2.340 2.229 2.159 2.329 . 0 0 "[ . 1 . 2]" 1
12 1 15 ILE HA 1 21 SER HB2 . . 4.270 4.146 3.053 4.541 0.271 19 0 "[ . 1 . 2]" 1
13 1 15 ILE HA 1 22 PHE H . . 4.840 3.991 3.663 4.100 . 0 0 "[ . 1 . 2]" 1
14 1 17 PRO HA 1 19 ALA H . . 4.810 3.633 3.579 3.790 . 0 0 "[ . 1 . 2]" 1
15 1 20 HIS HA 1 21 SER H . . 2.140 2.182 2.139 2.237 0.097 8 0 "[ . 1 . 2]" 1
16 1 23 CYS HA 1 24 GLN H . . 3.840 2.279 2.185 2.553 . 0 0 "[ . 1 . 2]" 1
17 1 24 GLN HA 1 24 GLN HE22 . . 4.810 3.912 3.215 4.696 . 0 0 "[ . 1 . 2]" 1
18 1 24 GLN HA 1 27 ILE H . . 4.780 3.377 2.969 3.707 . 0 0 "[ . 1 . 2]" 1
19 1 25 LYS HA 1 25 LYS QD . . 4.720 3.151 1.986 4.108 . 0 0 "[ . 1 . 2]" 1
20 1 25 LYS HA 1 28 ASP H . . 4.820 3.811 3.522 4.106 . 0 0 "[ . 1 . 2]" 1
21 1 26 CYS HA 1 29 LYS H . . 3.450 3.245 2.940 3.746 0.296 10 0 "[ . 1 . 2]" 1
22 1 26 CYS HA 1 30 TRP H . . 4.890 3.782 2.974 4.580 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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