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 |
|
|
654245 |
7js6   |
30787 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7js6
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 38
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 97.009
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0245
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0713
_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 LEU 2.227 0.186 19 0 "[ . 1 . 2]"
1 2 LEU 0.013 0.013 19 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 1.302 0.200 16 0 "[ . 1 . 2]"
1 5 SER 0.443 0.081 9 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASN 0.209 0.081 7 0 "[ . 1 . 2]"
1 8 ASP 0.355 0.107 20 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 0.657 0.171 18 0 "[ . 1 . 2]"
1 11 ILE 3.313 0.200 16 0 "[ . 1 . 2]"
1 12 LEU 1.025 0.171 18 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 LYS 0.157 0.061 18 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 LEU HA 1 1 LEU HB2 2.500 . 3.500 2.352 2.266 2.416 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU HA 1 1 LEU HB3 2.500 . 3.500 2.894 2.515 3.025 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 10 LEU H 3.500 . 4.500 3.395 2.733 4.579 0.079 19 0 "[ . 1 . 2]" 1
4 1 1 LEU HA 1 10 LEU HB2 3.500 . 4.500 4.056 3.154 4.591 0.091 4 0 "[ . 1 . 2]" 1
5 1 1 LEU HA 1 12 LEU MD2 3.500 . 4.500 3.845 2.897 4.570 0.070 20 0 "[ . 1 . 2]" 1
6 1 1 LEU HB2 1 11 ILE HA 4.000 . 5.000 5.090 5.009 5.186 0.186 19 0 "[ . 1 . 2]" 1
7 1 2 LEU HA 1 12 LEU MD2 3.500 . 4.500 3.857 3.127 4.513 0.013 19 0 "[ . 1 . 2]" 1
8 1 3 GLY H 1 3 GLY QA 2.500 . 3.500 2.438 2.264 2.502 . 0 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 4 ARG HA 2.500 . 3.500 2.857 2.317 2.961 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG HA 1 11 ILE HA 3.500 . 4.500 4.530 4.072 4.700 0.200 16 0 "[ . 1 . 2]" 1
11 1 4 ARG HA 1 12 LEU MD1 3.500 . 4.500 3.599 2.981 4.161 . 0 0 "[ . 1 . 2]" 1
12 1 5 SER HA 1 5 SER QB 2.500 . 3.500 2.340 2.170 2.531 . 0 0 "[ . 1 . 2]" 1
13 1 5 SER HA 1 12 LEU HA 3.500 . 4.500 4.270 3.813 4.581 0.081 9 0 "[ . 1 . 2]" 1
14 1 5 SER HA 1 12 LEU MD1 3.500 . 4.500 4.208 3.694 4.563 0.063 14 0 "[ . 1 . 2]" 1
15 1 6 GLY H 1 6 GLY HA2 2.500 . 3.500 2.679 2.320 2.953 . 0 0 "[ . 1 . 2]" 1
16 1 6 GLY H 1 6 GLY HA3 2.500 . 3.500 2.686 2.303 2.960 . 0 0 "[ . 1 . 2]" 1
17 1 7 ASN HA 1 7 ASN HB3 2.500 . 3.500 2.781 2.443 3.028 . 0 0 "[ . 1 . 2]" 1
18 1 7 ASN HA 1 11 ILE HA 3.500 . 4.500 3.934 2.957 4.581 0.081 7 0 "[ . 1 . 2]" 1
19 1 8 ASP H 1 8 ASP HA 3.000 . 4.000 2.907 2.338 2.961 . 0 0 "[ . 1 . 2]" 1
20 1 8 ASP H 1 12 LEU H 4.000 . 5.000 2.913 1.811 4.661 . 0 0 "[ . 1 . 2]" 1
21 1 8 ASP HA 1 8 ASP HB2 2.500 . 3.500 2.412 2.285 2.485 . 0 0 "[ . 1 . 2]" 1
22 1 8 ASP HA 1 8 ASP HB3 2.500 . 3.500 2.507 2.428 2.671 . 0 0 "[ . 1 . 2]" 1
23 1 8 ASP HB2 1 14 LYS HA 3.500 . 4.500 3.825 2.629 4.561 0.061 18 0 "[ . 1 . 2]" 1
24 1 8 ASP HB3 1 12 LEU H 4.000 . 5.000 4.339 3.481 5.107 0.107 20 0 "[ . 1 . 2]" 1
25 1 9 ARG HA 1 9 ARG HB2 2.500 . 3.500 2.703 2.412 3.032 . 0 0 "[ . 1 . 2]" 1
26 1 9 ARG HA 1 9 ARG HB3 2.500 . 3.500 2.766 2.467 3.029 . 0 0 "[ . 1 . 2]" 1
27 1 9 ARG QD 1 9 ARG HE 2.500 . 3.500 2.392 2.243 2.508 . 0 0 "[ . 1 . 2]" 1
28 1 10 LEU H 1 10 LEU HA 2.500 . 3.500 2.946 2.892 2.960 . 0 0 "[ . 1 . 2]" 1
29 1 10 LEU H 1 12 LEU H 4.000 . 5.000 4.770 4.244 5.171 0.171 18 0 "[ . 1 . 2]" 1
30 1 11 ILE H 1 11 ILE HA 2.500 . 3.500 2.917 2.809 2.952 . 0 0 "[ . 1 . 2]" 1
31 1 11 ILE HA 1 11 ILE HB 2.500 . 3.500 2.727 2.410 3.027 . 0 0 "[ . 1 . 2]" 1
32 1 11 ILE HB 1 11 ILE HG12 2.500 . 3.500 2.899 2.469 3.036 . 0 0 "[ . 1 . 2]" 1
33 1 11 ILE HB 1 11 ILE HG13 2.500 . 3.500 2.600 2.461 3.036 . 0 0 "[ . 1 . 2]" 1
34 1 12 LEU H 1 12 LEU HA 2.500 . 3.500 2.647 2.352 2.957 . 0 0 "[ . 1 . 2]" 1
35 1 12 LEU HA 1 12 LEU HB3 2.500 . 3.500 3.018 2.954 3.029 . 0 0 "[ . 1 . 2]" 1
36 1 13 SER HA 1 13 SER HB2 2.500 . 3.500 2.595 2.310 3.026 . 0 0 "[ . 1 . 2]" 1
37 1 13 SER HA 1 13 SER HB3 2.500 . 3.500 2.636 2.393 3.028 . 0 0 "[ . 1 . 2]" 1
38 1 14 LYS H 1 14 LYS HA 3.000 . 4.000 2.794 2.294 2.958 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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