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 |
|
|
600829 |
2n13   |
25545 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n13
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 22
_Distance_constraint_stats_list.Viol_count 440
_Distance_constraint_stats_list.Viol_total 41695.109
_Distance_constraint_stats_list.Viol_max 10.351
_Distance_constraint_stats_list.Viol_rms 2.3174
_Distance_constraint_stats_list.Viol_average_all_restraints 4.7381
_Distance_constraint_stats_list.Viol_average_violations_only 4.7381
_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 21 THR 95.095 5.437 11 20 [***-******+*********]
1 27 LEU 321.063 6.481 18 20 [*****************+-*]
1 28 LEU 21.119 1.227 3 20 [**+***************-*]
1 30 ALA 218.476 6.909 3 20 [*-+*****************]
1 31 CYS 104.980 5.462 12 20 [***********+*******-]
1 33 GLU 235.784 7.883 18 20 [******-**********+**]
1 37 ARG 732.829 10.351 8 20 [*******+****-*******]
1 40 LYS 355.410 7.587 4 20 [***+*******-********]
2 8 LEU 590.801 9.925 9 20 [******-*+***********]
2 9 THR 185.539 10.351 8 20 [*******+*******-****]
2 44 ILE 425.888 6.909 3 20 [**+***************-*]
2 68 HIS 130.163 7.883 18 20 [***************-*+**]
2 70 VAL 264.483 7.587 4 20 [***+**************-*]
2 71 LEU 162.997 5.505 18 20 [**************-**+**]
2 72 ARG 123.221 6.481 18 20 [***************-*+**]
2 73 LEU 106.569 3.589 4 20 [***+*******-********]
3 66 THR 95.095 5.437 11 20 [***-******+*********]
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 21 THR HB 3 66 THR MG 5.000 . 5.000 9.755 9.220 10.437 5.437 11 20 [***-******+*********] 1
2 1 27 LEU HA 2 44 ILE MD 5.000 . 5.000 9.066 8.695 9.380 4.380 3 20 [**+***************-*] 1
3 1 27 LEU HA 2 70 VAL QG 5.000 . 5.000 7.128 6.942 7.238 2.238 14 20 [*************+*-****] 1
4 1 27 LEU QD 2 70 VAL QG 5.000 . 5.000 6.154 6.007 6.227 1.227 18 20 [*****************+-*] 1
5 1 27 LEU QD 2 72 ARG HA 5.000 . 5.000 11.161 10.779 11.481 6.481 18 20 [***************-*+**] 1
6 1 27 LEU QD 2 73 LEU QD 5.000 . 5.000 7.545 7.345 7.826 2.826 2 20 [*+**-***************] 1
7 1 28 LEU HA 2 44 ILE MD 5.000 . 5.000 6.056 5.823 6.227 1.227 3 20 [**+***************-*] 1
8 1 30 ALA HA 2 44 ILE MD 5.000 . 5.000 11.656 11.351 11.909 6.909 3 20 [*-+*****************] 1
9 1 30 ALA MB 2 44 ILE MD 5.000 . 5.000 9.268 9.010 9.504 4.504 3 20 [*-+*****************] 1
10 1 31 CYS HA 2 44 ILE MD 5.000 . 5.000 10.249 9.929 10.462 5.462 12 20 [***********+*******-] 1
11 1 33 GLU HA 2 8 LEU QD 5.000 . 5.000 7.176 6.606 7.566 2.566 10 20 [******-**+**********] 1
12 1 33 GLU HA 2 70 VAL QG 5.000 . 5.000 8.106 7.941 8.220 3.220 5 20 [****+************-**] 1
13 1 33 GLU QG 2 68 HIS QB 5.000 . 5.000 11.508 10.748 12.883 7.883 18 20 [***************-*+**] 1
14 1 37 ARG HA 2 8 LEU QD 5.000 . 5.000 11.521 11.184 11.827 6.827 10 20 [*********+**-*******] 1
15 1 37 ARG QB 2 8 LEU HA 5.000 . 5.000 14.394 13.364 14.925 9.925 9 20 [********+******-****] 1
16 1 37 ARG QB 2 8 LEU QB 5.000 . 5.000 11.186 10.150 11.744 6.744 8 20 [*******+*******-****] 1
17 1 37 ARG QB 2 8 LEU QD 5.000 . 5.000 10.263 9.557 10.649 5.649 18 20 [************-****+**] 1
18 1 37 ARG QB 2 9 THR HA 5.000 . 5.000 14.277 12.748 15.351 10.351 8 20 [*******+*******-****] 1
19 1 40 LYS QD 2 70 VAL QG 5.000 . 5.000 11.837 10.742 12.587 7.587 4 20 [***+******-*********] 1
20 1 40 LYS QD 2 71 LEU QD 5.000 . 5.000 8.929 7.406 10.031 5.031 4 20 [***+*******-********] 1
21 1 40 LYS QD 2 73 LEU QD 5.000 . 5.000 7.783 6.625 8.589 3.589 4 20 [***+*******-********] 1
22 1 40 LYS QG 2 71 LEU QD 5.000 . 5.000 9.221 7.364 10.505 5.505 18 20 [**************-**+**] 1
stop_
save_
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