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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552213 |
2lne   |
18162 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lne
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 34
_Distance_constraint_stats_list.Viol_count 251
_Distance_constraint_stats_list.Viol_total 1685.138
_Distance_constraint_stats_list.Viol_max 0.527
_Distance_constraint_stats_list.Viol_rms 0.0792
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0310
_Distance_constraint_stats_list.Viol_average_violations_only 0.1678
_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 1.896 0.337 40 0 "[ . 1 . 2 . 3 . 4]"
1 2 LEU 1.930 0.337 40 0 "[ . 1 . 2 . 3 . 4]"
1 3 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 6 LYS 12.658 0.527 16 1 "[ . 1 .+ 2 . 3 . 4]"
1 7 PRO 13.511 0.276 13 0 "[ . 1 . 2 . 3 . 4]"
1 8 ARG 31.938 0.404 34 0 "[ . 1 . 2 . 3 . 4]"
1 9 ARG 6.076 0.202 17 0 "[ . 1 . 2 . 3 . 4]"
1 10 PRO 11.865 0.404 34 0 "[ . 1 . 2 . 3 . 4]"
1 11 TYR 0.479 0.089 22 0 "[ . 1 . 2 . 3 . 4]"
1 12 ILE 0.791 0.098 3 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 0.782 0.102 29 0 "[ . 1 . 2 . 3 . 4]"
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 2 LEU HG 4.000 . 5.000 4.535 3.616 5.243 0.243 24 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 GLU QG 1 2 LEU HA 4.000 . 5.000 4.106 3.250 5.337 0.337 40 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 LEU H 1 2 LEU QD 4.000 . 6.000 2.955 1.781 3.183 0.019 34 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 LEU H 1 2 LEU HG 4.000 . 5.000 2.199 1.785 3.594 0.015 4 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 3 TYR HA 1 3 TYR QD 4.000 . 4.000 2.831 2.468 3.700 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 4 GLU H 1 4 GLU HA 3.000 . 3.500 2.866 2.824 2.938 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 5 ASN H 1 5 ASN HA 3.000 . 3.500 2.876 2.295 2.972 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 5 ASN HA 1 6 LYS H 3.000 . 3.500 2.289 2.145 2.818 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 6 LYS HA 1 6 LYS QD 4.000 . 4.000 3.563 2.149 4.527 0.527 16 1 "[ . 1 .+ 2 . 3 . 4]" 1
10 1 6 LYS HA 1 6 LYS QG 3.000 . 3.500 2.639 2.269 3.388 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 6 LYS HA 1 7 PRO QD 4.000 . 5.000 2.163 2.128 2.245 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 6 LYS QB 1 6 LYS QE 4.000 . 6.000 3.250 2.074 3.888 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 6 LYS QB 1 7 PRO QB 4.000 . 5.000 4.694 4.471 4.793 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 6 LYS QB 1 8 ARG HA 4.000 . 5.000 5.267 5.216 5.319 0.319 25 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 7 PRO QD 1 8 ARG QB 4.000 . 6.000 5.169 4.762 5.687 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 7 PRO QD 1 9 ARG HA 4.000 . 5.000 5.118 5.041 5.202 0.202 17 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 7 PRO QG 1 8 ARG HA 4.000 . 4.000 4.220 4.183 4.276 0.276 13 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 8 ARG H 1 10 PRO HA 4.000 . 5.000 5.277 5.224 5.404 0.404 34 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 8 ARG HA 1 8 ARG QD 4.000 . 5.000 3.887 2.157 4.533 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 8 ARG QB 1 9 ARG QD 4.000 . 6.000 4.381 2.174 5.999 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 8 ARG QD 1 9 ARG QB 4.000 . 5.000 4.323 3.044 5.185 0.185 3 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 8 ARG QG 1 9 ARG QD 4.000 . 5.000 4.467 3.268 5.107 0.107 4 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 9 ARG HA 1 9 ARG QD 4.000 . 5.000 3.616 2.151 4.605 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 9 ARG HA 1 9 ARG QG 3.000 . 3.500 2.703 2.234 3.501 0.001 18 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 9 ARG HA 1 10 PRO QD 4.000 . 4.000 2.099 2.078 2.128 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 10 PRO QD 1 12 ILE HB 4.000 . 5.000 4.748 3.046 5.098 0.098 3 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 11 TYR HA 1 11 TYR QD 4.000 . 4.000 2.809 2.462 3.704 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 11 TYR HA 1 12 ILE H 4.000 . 5.000 2.794 2.136 3.528 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 11 TYR HA 1 13 LEU QB 4.000 . 6.000 5.322 4.079 6.089 0.089 22 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 11 TYR QB 1 12 ILE H 4.000 . 5.000 3.449 1.779 4.051 0.021 3 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 12 ILE H 1 12 ILE HB 4.000 . 5.000 2.856 2.395 3.826 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 12 ILE HB 1 13 LEU H 4.000 . 6.000 3.828 2.147 4.615 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 12 ILE QG 1 13 LEU QB 4.000 . 5.000 4.142 2.734 4.964 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 13 LEU H 1 13 LEU QD 4.000 . 6.000 2.914 1.698 4.038 0.102 29 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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