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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585740 |
2mih   |
19679 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mih
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 53
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 178.345
_Distance_constraint_stats_list.Viol_max 0.992
_Distance_constraint_stats_list.Viol_rms 0.1156
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0337
_Distance_constraint_stats_list.Viol_average_violations_only 0.1636
_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 HIS 4.017 0.602 3 2 "[ + . -1]"
1 2 GLN 5.589 0.992 10 4 "[ -*. * +]"
1 3 VAL 0.692 0.097 10 0 "[ . 1]"
1 4 PRO 2.069 0.265 6 0 "[ . 1]"
1 5 SER 0.102 0.053 7 0 "[ . 1]"
1 6 GLY 0.192 0.059 2 0 "[ . 1]"
1 7 PRO 1.944 0.220 2 0 "[ . 1]"
1 8 ASN 2.850 0.602 3 2 "[ + . -1]"
1 9 PRO 4.208 0.992 10 4 "[ -*. * +]"
1 10 LEU 4.800 0.602 3 2 "[ + . -1]"
1 11 HIS 1.917 0.372 4 0 "[ . 1]"
1 13 LYS 5.439 0.835 4 4 "[ *+- * 1]"
1 14 LYS 0.990 0.185 6 0 "[ . 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 HIS H1 1 1 HIS HA 3.731 . 5.471 2.267 2.065 2.576 . 0 0 "[ . 1]" 1
2 1 1 HIS H1 1 10 LEU HA 3.131 . 6.000 6.285 6.115 6.602 0.602 3 2 "[ + . -1]" 1
3 1 1 HIS HA 1 2 GLN HA 2.589 . 6.000 4.391 4.313 4.446 . 0 0 "[ . 1]" 1
4 1 1 HIS HE1 1 7 PRO HA 2.110 . 2.666 2.783 2.717 2.886 0.220 2 0 "[ . 1]" 1
5 1 1 HIS HE1 1 8 ASN QB 2.912 . 3.972 3.905 3.864 3.974 0.002 5 0 "[ . 1]" 1
6 1 2 GLN H 1 14 LYS HA 3.260 . 4.589 4.201 3.229 4.749 0.160 5 0 "[ . 1]" 1
7 1 2 GLN HA 1 2 GLN HB2 2.807 . 3.792 2.686 2.435 3.017 . 0 0 "[ . 1]" 1
8 1 2 GLN HA 1 2 GLN HG3 2.703 . 3.616 3.054 2.589 3.779 0.163 1 0 "[ . 1]" 1
9 1 2 GLN HA 1 3 VAL H 2.163 . 2.748 2.455 1.927 2.809 0.061 1 0 "[ . 1]" 1
10 1 2 GLN HA 1 9 PRO HB2 3.766 . 5.539 5.390 4.692 5.613 0.074 1 0 "[ . 1]" 1
11 1 2 GLN HB2 1 2 GLN HG2 2.333 . 3.014 2.166 2.088 2.249 . 0 0 "[ . 1]" 1
12 1 2 GLN HB2 1 2 GLN HG3 2.223 . 2.841 2.599 2.374 3.009 0.168 2 0 "[ . 1]" 1
13 1 2 GLN HB2 1 9 PRO HB3 2.314 . 2.983 3.350 2.718 3.975 0.992 10 4 "[ -*. * +]" 1
14 1 3 VAL H 1 3 VAL HB 2.815 . 3.806 3.464 2.772 3.903 0.097 10 0 "[ . 1]" 1
15 1 3 VAL H 1 3 VAL MG2 3.109 . 4.317 2.515 2.103 3.065 . 0 0 "[ . 1]" 1
16 1 3 VAL HA 1 4 PRO HD2 2.622 . 3.481 2.523 2.333 2.742 . 0 0 "[ . 1]" 1
17 1 3 VAL HB 1 3 VAL MG1 2.391 . 3.106 2.129 2.124 2.132 . 0 0 "[ . 1]" 1
18 1 4 PRO HA 1 4 PRO HB2 2.279 . 2.928 2.505 2.460 2.580 . 0 0 "[ . 1]" 1
19 1 4 PRO HA 1 4 PRO HG3 2.857 . 3.878 3.175 2.827 3.424 . 0 0 "[ . 1]" 1
20 1 4 PRO HA 1 10 LEU H 2.159 . 2.742 1.893 1.576 2.779 0.037 2 0 "[ . 1]" 1
21 1 4 PRO HB2 1 4 PRO HG2 2.232 . 2.855 2.194 2.157 2.237 . 0 0 "[ . 1]" 1
22 1 4 PRO HB2 1 4 PRO HG3 1.773 . 2.166 2.235 2.219 2.251 0.085 8 0 "[ . 1]" 1
23 1 4 PRO HG3 1 10 LEU H 2.657 . 3.540 3.675 3.575 3.805 0.265 6 0 "[ . 1]" 1
24 1 5 SER H 1 5 SER HB2 3.140 . 4.372 3.026 2.560 3.795 . 0 0 "[ . 1]" 1
25 1 5 SER HA 1 6 GLY H 2.303 . 2.966 2.867 2.683 3.019 0.053 7 0 "[ . 1]" 1
26 1 6 GLY H 1 6 GLY HA2 2.796 . 3.773 2.739 2.573 2.848 . 0 0 "[ . 1]" 1
27 1 6 GLY H 1 6 GLY HA3 2.766 . 3.722 2.842 2.741 2.938 . 0 0 "[ . 1]" 1
28 1 6 GLY HA2 1 7 PRO HD3 2.392 . 3.107 2.793 2.511 3.166 0.059 2 0 "[ . 1]" 1
29 1 6 GLY HA3 1 7 PRO HD3 2.255 . 2.890 2.462 1.899 2.921 0.031 9 0 "[ . 1]" 1
30 1 7 PRO HD3 1 7 PRO HG3 2.025 . 2.538 2.302 2.278 2.323 . 0 0 "[ . 1]" 1
31 1 8 ASN H 1 8 ASN QB 3.074 . 4.094 2.998 2.338 3.295 . 0 0 "[ . 1]" 1
32 1 8 ASN HA 1 8 ASN QB 3.308 . 4.676 2.260 2.172 2.362 . 0 0 "[ . 1]" 1
33 1 9 PRO HD2 1 14 LYS QB 2.616 . 3.472 3.287 2.907 3.420 . 0 0 "[ . 1]" 1
34 1 10 LEU H 1 10 LEU HA 2.830 . 3.831 2.784 2.252 2.910 . 0 0 "[ . 1]" 1
35 1 10 LEU H 1 10 LEU HB2 2.303 . 2.966 2.540 2.183 2.958 . 0 0 "[ . 1]" 1
36 1 10 LEU H 1 10 LEU HB3 2.928 . 4.000 3.158 2.467 3.635 . 0 0 "[ . 1]" 1
37 1 10 LEU HA 1 10 LEU HB2 2.738 . 3.675 2.742 2.454 3.022 . 0 0 "[ . 1]" 1
38 1 10 LEU HA 1 10 LEU HB3 2.900 . 3.951 2.784 2.486 3.022 . 0 0 "[ . 1]" 1
39 1 10 LEU HA 1 10 LEU HG 3.498 . 5.028 3.174 2.945 3.678 . 0 0 "[ . 1]" 1
40 1 10 LEU HA 1 11 HIS H 2.331 . 3.010 2.562 2.114 3.306 0.296 9 0 "[ . 1]" 1
41 1 10 LEU HA 1 11 HIS H 4.130 . 6.262 2.162 1.941 2.601 0.057 10 0 "[ . 1]" 1
42 1 11 HIS H 1 11 HIS HA 2.327 . 3.004 2.392 2.179 2.685 . 0 0 "[ . 1]" 1
43 1 11 HIS H 1 11 HIS HB2 2.981 . 4.092 3.449 2.901 4.010 . 0 0 "[ . 1]" 1
44 1 11 HIS H 1 11 HIS HB3 3.350 . 4.753 3.611 2.462 4.131 . 0 0 "[ . 1]" 1
45 1 11 HIS HA 1 13 LYS H 2.228 . 2.848 2.983 2.883 3.220 0.372 4 0 "[ . 1]" 1
46 1 13 LYS H 1 13 LYS HA 2.994 . 4.114 2.457 2.258 2.935 . 0 0 "[ . 1]" 1
47 1 13 LYS HB3 1 13 LYS QG 2.590 . 3.429 2.353 2.324 2.371 . 0 0 "[ . 1]" 1
48 1 13 LYS HB3 1 13 LYS QG 1.945 . 2.418 2.072 1.978 2.142 . 0 0 "[ . 1]" 1
49 1 13 LYS HB3 1 14 LYS H 2.784 . 3.753 2.387 1.838 2.884 . 0 0 "[ . 1]" 1
50 1 13 LYS HD2 1 13 LYS QG 1.708 . 2.073 2.136 2.102 2.258 0.185 6 0 "[ . 1]" 1
51 1 13 LYS HE2 1 13 LYS QG 1.980 . 2.470 2.761 2.354 3.305 0.835 4 4 "[ *+- * 1]" 1
52 1 14 LYS H 1 14 LYS HA 2.427 . 3.163 2.772 2.264 2.938 . 0 0 "[ . 1]" 1
53 1 14 LYS H 1 14 LYS QB 2.927 . 3.998 2.982 2.575 3.358 . 0 0 "[ . 1]" 1
stop_
save_
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