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 |
|
|
550976 |
2lp4   |
18234 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lp4
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 41
_Distance_constraint_stats_list.Viol_count 225
_Distance_constraint_stats_list.Viol_total 1195.139
_Distance_constraint_stats_list.Viol_max 0.840
_Distance_constraint_stats_list.Viol_rms 0.1222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0466
_Distance_constraint_stats_list.Viol_average_violations_only 0.2125
_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 3 MET 8.347 0.640 23 2 "[ . 1 . 2 -+ .]"
1 5 ILE 1.749 0.254 23 0 "[ . 1 . 2 .]"
1 8 PHE 1.250 0.389 17 0 "[ . 1 . 2 .]"
1 11 THR 15.236 0.840 9 11 "[ - *+**** * ** *.]"
1 12 PHE 0.375 0.214 4 0 "[ . 1 . 2 .]"
1 13 PHE 0.781 0.264 8 0 "[ . 1 . 2 .]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 GLU 10.375 0.748 8 7 "[ * *+-1 . * * *]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 45 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 52 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 53 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 56 THR 0.612 0.333 5 0 "[ . 1 . 2 .]"
1 58 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 60 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 61 ILE 0.374 0.125 25 0 "[ . 1 . 2 .]"
1 62 LEU 2.214 0.313 12 0 "[ . 1 . 2 .]"
1 63 GLN 0.065 0.065 24 0 "[ . 1 . 2 .]"
1 64 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 65 THR 1.212 0.183 8 0 "[ . 1 . 2 .]"
1 66 THR 1.263 0.167 19 0 "[ . 1 . 2 .]"
1 68 LEU 3.544 0.545 5 1 "[ + 1 . 2 .]"
1 71 ASN 0.410 0.284 17 0 "[ . 1 . 2 .]"
2 15 THR 6.456 0.840 9 4 "[ . +1 - . ** .]"
2 17 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 18 ARG 13.151 0.748 8 7 "[ * *+-1 . * * *]"
2 19 ILE 8.422 0.774 10 5 "[ . +* * - 2 *.]"
2 22 ASN 1.282 0.244 11 0 "[ . 1 . 2 .]"
2 23 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
2 88 GLU 8.607 0.545 5 1 "[ + 1 . 2 .]"
2 90 LYS 0.475 0.284 17 0 "[ . 1 . 2 .]"
2 108 LYS 7.112 0.640 23 2 "[ . 1 . 2 -+ .]"
2 110 PHE 2.301 0.254 23 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 3 MET HB3 2 110 PHE H 1.800 . 7.200 7.000 6.349 7.385 0.185 20 0 "[ . 1 . 2 .]" 1
2 1 3 MET ME 2 19 ILE MD 1.800 . 7.200 3.423 1.906 4.989 . 0 0 "[ . 1 . 2 .]" 1
3 1 3 MET ME 2 22 ASN H 1.800 . 7.200 6.651 5.169 7.444 0.244 11 0 "[ . 1 . 2 .]" 1
4 1 3 MET ME 2 23 LEU H 1.800 . 7.200 5.197 3.792 5.976 . 0 0 "[ . 1 . 2 .]" 1
5 1 3 MET ME 2 108 LYS H 1.800 . 7.200 7.475 6.958 7.840 0.640 23 2 "[ . 1 . 2 -+ .]" 1
6 1 3 MET ME 2 110 PHE H 1.800 . 7.200 2.809 2.539 3.122 . 0 0 "[ . 1 . 2 .]" 1
7 1 3 MET HG3 2 110 PHE H 1.800 . 7.200 5.787 4.035 7.227 0.027 23 0 "[ . 1 . 2 .]" 1
8 1 5 ILE MD 2 110 PHE H 1.800 . 7.200 6.742 5.225 7.327 0.127 16 0 "[ . 1 . 2 .]" 1
9 1 5 ILE MG 2 110 PHE H 1.800 . 7.200 6.939 5.304 7.454 0.254 23 0 "[ . 1 . 2 .]" 1
10 1 8 PHE H 2 19 ILE MD 1.800 . 5.200 4.908 4.008 5.589 0.389 17 0 "[ . 1 . 2 .]" 1
11 1 11 THR H 2 15 THR MG 1.800 . 4.200 4.412 4.008 5.040 0.840 9 4 "[ . +1 - . ** .]" 1
12 1 11 THR MG 2 17 ARG H 1.800 . 7.200 6.438 5.941 7.129 . 0 0 "[ . 1 . 2 .]" 1
13 1 11 THR MG 2 18 ARG H 1.800 . 5.200 5.171 4.663 5.800 0.600 8 2 "[ - + 1 . 2 .]" 1
14 1 11 THR MG 2 18 ARG QB 1.800 . 7.200 3.408 2.692 4.409 . 0 0 "[ . 1 . 2 .]" 1
15 1 11 THR MG 2 19 ILE H 1.800 . 4.200 4.368 3.638 4.974 0.774 10 5 "[ . +* * - 2 *.]" 1
16 1 11 THR MG 2 19 ILE MD 1.800 . 5.200 3.156 1.855 4.643 . 0 0 "[ . 1 . 2 .]" 1
17 1 11 THR MG 2 22 ASN H 1.800 . 7.200 6.684 6.184 7.186 . 0 0 "[ . 1 . 2 .]" 1
18 1 11 THR MG 2 22 ASN QD 1.800 . 5.200 4.669 3.716 5.380 0.180 4 0 "[ . 1 . 2 .]" 1
19 1 12 PHE H 2 15 THR MG 1.800 . 4.200 3.225 2.667 3.852 . 0 0 "[ . 1 . 2 .]" 1
20 1 12 PHE H 2 19 ILE MD 1.800 . 5.200 4.549 3.728 5.414 0.214 4 0 "[ . 1 . 2 .]" 1
21 1 13 PHE H 2 15 THR MG 1.800 . 5.200 5.066 4.739 5.464 0.264 8 0 "[ . 1 . 2 .]" 1
22 1 14 ASP H 2 15 THR MG 1.800 . 7.200 5.371 4.477 5.868 . 0 0 "[ . 1 . 2 .]" 1
23 1 15 GLU H 2 15 THR MG 1.800 . 7.200 4.324 2.920 5.151 . 0 0 "[ . 1 . 2 .]" 1
24 1 15 GLU H 2 18 ARG QB 1.800 . 7.200 7.615 7.299 7.948 0.748 8 7 "[ * *+-1 . * * *]" 1
25 1 16 ALA H 2 15 THR MG 1.800 . 7.200 5.513 4.385 5.961 . 0 0 "[ . 1 . 2 .]" 1
26 1 45 ARG H 2 36 GLU CG 10.000 . 15.000 9.793 8.168 11.372 . 0 0 "[ . 1 . 2 .]" 1
27 1 52 GLY H 2 88 GLU CG 10.000 . 15.000 11.299 10.501 12.174 . 0 0 "[ . 1 . 2 .]" 1
28 1 53 GLY H 2 88 GLU CG 10.000 . 15.000 11.809 10.919 12.905 . 0 0 "[ . 1 . 2 .]" 1
29 1 55 GLY H 2 88 GLU CG 10.000 . 15.000 9.075 8.346 9.948 . 0 0 "[ . 1 . 2 .]" 1
30 1 56 THR MG 2 19 ILE MD 1.800 . 5.200 4.641 2.943 5.533 0.333 5 0 "[ . 1 . 2 .]" 1
31 1 58 GLY H 2 88 GLU CG 10.000 . 15.000 9.262 8.245 10.282 . 0 0 "[ . 1 . 2 .]" 1
32 1 60 THR H 2 88 GLU CG 10.000 . 15.000 12.520 11.675 13.037 . 0 0 "[ . 1 . 2 .]" 1
33 1 61 ILE H 2 88 GLU CG 10.000 . 15.000 14.733 14.056 15.125 0.125 25 0 "[ . 1 . 2 .]" 1
34 1 62 LEU H 2 88 GLU CG 10.000 . 15.000 14.925 14.330 15.313 0.313 12 0 "[ . 1 . 2 .]" 1
35 1 63 GLN H 2 88 GLU CG 10.000 . 15.000 12.727 12.228 13.073 . 0 0 "[ . 1 . 2 .]" 1
36 1 63 GLN QE 2 90 LYS CG 10.000 . 15.000 11.215 9.421 15.065 0.065 24 0 "[ . 1 . 2 .]" 1
37 1 64 GLU H 2 88 GLU CG 10.000 . 15.000 12.640 12.309 12.902 . 0 0 "[ . 1 . 2 .]" 1
38 1 65 THR H 2 88 GLU CG 10.000 . 15.000 14.973 14.648 15.183 0.183 8 0 "[ . 1 . 2 .]" 1
39 1 66 THR H 2 88 GLU CG 10.000 . 15.000 14.986 14.681 15.167 0.167 19 0 "[ . 1 . 2 .]" 1
40 1 68 LEU H 2 88 GLU CG 10.000 . 15.000 15.090 14.704 15.545 0.545 5 1 "[ + 1 . 2 .]" 1
41 1 71 ASN QD 2 90 LYS CG 10.000 . 15.000 13.727 12.658 15.284 0.284 17 0 "[ . 1 . 2 .]" 1
stop_
save_
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