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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586317 |
2mid   |
19674 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mid
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 42
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 145.532
_Distance_constraint_stats_list.Viol_max 0.759
_Distance_constraint_stats_list.Viol_rms 0.1019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0347
_Distance_constraint_stats_list.Viol_average_violations_only 0.1654
_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 ARG 2.141 0.676 10 1 "[ . +]"
1 2 LEU 1.103 0.204 3 0 "[ . 1]"
1 3 VAL 3.267 0.605 1 2 "[+ .- 1]"
1 4 PRO 0.556 0.099 3 0 "[ . 1]"
1 5 SER 3.441 0.605 1 2 "[+ .- 1]"
1 6 GLY 2.553 0.645 8 1 "[ . + 1]"
1 7 PRO 4.781 0.645 8 1 "[ . + 1]"
1 8 ASN 3.072 0.759 8 2 "[ - . + 1]"
1 9 PRO 5.534 0.605 1 2 "[+ .- 1]"
1 10 LEU 1.043 0.204 3 0 "[ . 1]"
1 11 HIS 0.000 0.000 . 0 "[ . 1]"
1 12 ASN 2.937 0.759 8 2 "[ - . + 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 ARG HA 1 10 LEU H 2.288 . 2.942 2.805 1.815 3.007 0.065 8 0 "[ . 1]" 1
2 1 1 ARG HB2 1 1 ARG HG3 1.888 . 2.333 2.513 2.346 3.009 0.676 10 1 "[ . +]" 1
3 1 1 ARG HB2 1 2 LEU H 3.730 . 5.469 4.065 2.010 4.645 . 0 0 "[ . 1]" 1
4 1 2 LEU H 1 2 LEU HA 2.503 . 3.286 2.836 2.271 2.942 . 0 0 "[ . 1]" 1
5 1 2 LEU H 1 2 LEU QB 2.865 . 3.891 2.508 2.262 3.415 . 0 0 "[ . 1]" 1
6 1 2 LEU H 1 2 LEU QB 1.861 . 2.294 2.257 1.993 2.498 0.204 3 0 "[ . 1]" 1
7 1 2 LEU H 1 4 PRO HA 2.509 . 6.000 6.049 5.936 6.099 0.099 3 0 "[ . 1]" 1
8 1 2 LEU H 1 4 PRO HA 2.193 . 6.000 4.912 3.415 5.964 . 0 0 "[ . 1]" 1
9 1 3 VAL H 1 3 VAL HA 2.174 . 2.765 2.124 1.977 2.302 . 0 0 "[ . 1]" 1
10 1 3 VAL H 1 3 VAL HA 1.801 . 2.206 2.219 1.779 2.319 0.113 9 0 "[ . 1]" 1
11 1 3 VAL H 1 3 VAL HB 2.281 . 2.931 3.112 2.507 3.536 0.605 1 2 "[+ .- 1]" 1
12 1 3 VAL H 1 10 LEU QB 2.378 . 3.085 2.985 2.327 3.142 0.057 9 0 "[ . 1]" 1
13 1 3 VAL HB 1 3 VAL MG1 2.180 . 2.774 2.128 2.121 2.140 . 0 0 "[ . 1]" 1
14 1 4 PRO HA 1 4 PRO HB3 2.304 . 2.967 2.050 2.034 2.067 . 0 0 "[ . 1]" 1
15 1 4 PRO HB3 1 4 PRO HG2 2.237 . 2.863 2.571 2.489 2.667 . 0 0 "[ . 1]" 1
16 1 5 SER H 1 5 SER HB3 3.005 . 4.134 3.447 2.791 3.956 . 0 0 "[ . 1]" 1
17 1 5 SER H 1 9 PRO HB3 3.129 . 4.353 2.364 1.834 3.343 0.071 1 0 "[ . 1]" 1
18 1 5 SER H 1 9 PRO HG3 2.933 . 4.008 3.374 2.852 4.070 0.062 10 0 "[ . 1]" 1
19 1 5 SER HA 1 6 GLY H 2.302 . 2.965 2.384 2.145 3.077 0.112 10 0 "[ . 1]" 1
20 1 6 GLY H 1 6 GLY HA2 2.847 . 3.860 2.376 2.295 2.944 . 0 0 "[ . 1]" 1
21 1 6 GLY H 1 6 GLY HA3 2.807 . 3.792 2.819 2.402 2.922 . 0 0 "[ . 1]" 1
22 1 6 GLY HA2 1 7 PRO HD2 2.288 . 2.943 3.187 3.000 3.588 0.645 8 1 "[ . + 1]" 1
23 1 6 GLY HA3 1 7 PRO HD2 2.410 . 3.136 2.285 1.995 2.742 . 0 0 "[ . 1]" 1
24 1 7 PRO HA 1 8 ASN H 2.104 . 2.657 2.198 2.129 2.355 . 0 0 "[ . 1]" 1
25 1 7 PRO HA 1 9 PRO HD3 1.952 . 2.428 2.649 2.585 2.708 0.280 3 0 "[ . 1]" 1
26 1 7 PRO HB2 1 8 ASN H 3.050 . 4.213 3.095 2.583 3.534 . 0 0 "[ . 1]" 1
27 1 7 PRO HB3 1 8 ASN H 2.861 . 3.884 3.766 3.488 4.019 0.135 9 0 "[ . 1]" 1
28 1 7 PRO HD2 1 7 PRO HG2 1.918 . 2.378 2.289 2.258 2.312 . 0 0 "[ . 1]" 1
29 1 7 PRO HG2 1 8 ASN H 3.527 . 5.082 4.694 4.296 4.940 . 0 0 "[ . 1]" 1
30 1 7 PRO HG2 1 8 ASN QB 3.476 . 4.986 4.315 3.630 4.769 . 0 0 "[ . 1]" 1
31 1 8 ASN H 1 8 ASN QB 2.689 . 4.108 3.213 2.839 3.325 . 0 0 "[ . 1]" 1
32 1 8 ASN HA 1 8 ASN QB 3.245 . 4.562 2.352 2.169 2.415 . 0 0 "[ . 1]" 1
33 1 8 ASN HA 1 8 ASN QB 3.273 . 4.612 2.205 2.015 2.409 . 0 0 "[ . 1]" 1
34 1 8 ASN QB 1 12 ASN HB2 1.967 . 2.451 2.708 2.110 3.210 0.759 8 2 "[ - . + 1]" 1
35 1 9 PRO HA 1 9 PRO HB3 2.690 . 3.595 2.297 2.257 2.324 . 0 0 "[ . 1]" 1
36 1 9 PRO HB3 1 9 PRO HG2 2.586 . 3.422 2.725 2.619 2.986 . 0 0 "[ . 1]" 1
37 1 9 PRO HB3 1 9 PRO HG3 2.081 . 2.622 2.301 2.265 2.331 . 0 0 "[ . 1]" 1
38 1 9 PRO HD3 1 9 PRO HG2 2.610 . 3.462 2.772 2.679 2.966 . 0 0 "[ . 1]" 1
39 1 9 PRO HD3 1 9 PRO HG3 2.679 . 3.576 2.300 2.268 2.326 . 0 0 "[ . 1]" 1
40 1 10 LEU H 1 10 LEU QB 2.424 . 3.158 2.609 2.155 3.053 . 0 0 "[ . 1]" 1
41 1 10 LEU QB 1 11 HIS H 2.888 . 3.931 2.911 2.049 3.712 . 0 0 "[ . 1]" 1
42 1 11 HIS HA 1 12 ASN H 3.133 . 4.360 2.689 2.144 3.513 . 0 0 "[ . 1]" 1
stop_
save_
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