NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604762 |
5aay   |
25736 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5aay
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 9
_TA_constraint_stats_list.Viol_count 10
_TA_constraint_stats_list.Viol_total 35.82
_TA_constraint_stats_list.Viol_max 0.43
_TA_constraint_stats_list.Viol_rms 0.05
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.18
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 6 PHE N 1 6 PHE CA 1 6 PHE CB 1 6 PHE CG -105.00 -15.00 -55.07 -77.89 -41.04 . . 0 "[ . 1 . 2]"
2 . 1 8 CYS N 1 8 CYS CA 1 8 CYS CB 1 8 CYS SG 135.00 -135.00 -177.82 179.14 -173.91 . . 0 "[ . 1 . 2]"
3 . 1 10 LYS N 1 10 LYS CA 1 10 LYS CB 1 10 LYS CG -105.00 -15.00 -104.24 -104.62 -104.96 0.43 4 0 "[ . 1 . 2]"
4 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG 15.00 105.00 57.18 53.51 51.42 . . 0 "[ . 1 . 2]"
5 . 1 13 TYR N 1 13 TYR CA 1 13 TYR CB 1 13 TYR CG 135.00 -135.00 167.07 161.98 171.49 . . 0 "[ . 1 . 2]"
6 . 1 21 LEU N 1 21 LEU CA 1 21 LEU CB 1 21 LEU CG 135.00 -135.00 172.30 164.73 -177.25 . . 0 "[ . 1 . 2]"
7 . 1 24 HIS N 1 24 HIS CA 1 24 HIS CB 1 24 HIS CG 135.00 -135.00 172.96 171.78 170.87 . . 0 "[ . 1 . 2]"
8 . 1 25 VAL N 1 25 VAL CA 1 25 VAL CB 1 25 VAL HB 135.00 -135.00 160.38 168.53 166.11 . . 0 "[ . 1 . 2]"
9 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG 135.00 -135.00 -176.84 175.63 -153.54 . . 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 36
_TA_constraint_stats_list.Viol_count 154
_TA_constraint_stats_list.Viol_total 463.61
_TA_constraint_stats_list.Viol_max 0.55
_TA_constraint_stats_list.Viol_rms 0.08
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 0.15
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 6 PHE C 1 7 CYS N 1 7 CYS CA 1 7 CYS C -139.50 -78.90 -121.41 -132.45 -111.24 . . 0 "[ . 1 . 2]"
2 . 1 7 CYS C 1 8 CYS N 1 8 CYS CA 1 8 CYS C -129.00 -67.80 -74.39 -67.96 -71.03 0.08 2 0 "[ . 1 . 2]"
3 . 1 9 PRO C 1 10 LYS N 1 10 LYS CA 1 10 LYS C -111.40 -71.20 -95.87 -97.87 -101.28 0.07 20 0 "[ . 1 . 2]"
4 . 1 12 GLN C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -114.60 -58.40 -62.29 -114.60 -58.33 0.07 16 0 "[ . 1 . 2]"
5 . 1 13 TYR C 1 14 GLN N 1 14 GLN CA 1 14 GLN C -139.20 -75.80 -100.46 -91.50 -92.85 0.03 20 0 "[ . 1 . 2]"
6 . 1 14 GLN C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -142.30 -47.50 -117.84 -131.44 -81.46 . . 0 "[ . 1 . 2]"
7 . 1 15 ALA C 1 16 PRO N 1 16 PRO CA 1 16 PRO C -78.30 -46.50 -70.48 -77.77 -65.95 . . 0 "[ . 1 . 2]"
8 . 1 17 ASP C 1 18 MET N 1 18 MET CA 1 18 MET C -98.70 -35.10 -79.11 -90.82 -94.26 . . 0 "[ . 1 . 2]"
9 . 1 18 MET C 1 19 ASP N 1 19 ASP CA 1 19 ASP C -69.40 -52.20 -66.43 -63.41 -63.88 . . 0 "[ . 1 . 2]"
10 . 1 19 ASP C 1 20 THR N 1 20 THR CA 1 20 THR C -73.80 -55.20 -58.38 -60.45 -55.97 . . 0 "[ . 1 . 2]"
11 . 1 20 THR C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -70.90 -58.50 -64.33 -67.54 -60.36 . . 0 "[ . 1 . 2]"
12 . 1 21 LEU C 1 22 GLN N 1 22 GLN CA 1 22 GLN C -68.90 -56.90 -62.66 -62.86 -63.74 . . 0 "[ . 1 . 2]"
13 . 1 22 GLN C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -77.80 -54.60 -72.55 -68.54 -69.37 . . 0 "[ . 1 . 2]"
14 . 1 23 ILE C 1 24 HIS N 1 24 HIS CA 1 24 HIS C -66.80 -57.40 -67.11 -67.33 -66.95 0.53 2 0 "[ . 1 . 2]"
15 . 1 24 HIS C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -74.90 -54.50 -69.97 -73.42 -67.41 . . 0 "[ . 1 . 2]"
16 . 1 25 VAL C 1 26 MET N 1 26 MET CA 1 26 MET C -70.60 -53.60 -53.35 -53.68 -53.05 0.55 6 0 "[ . 1 . 2]"
17 . 1 26 MET C 1 27 GLU N 1 27 GLU CA 1 27 GLU C -120.10 -80.50 -119.23 -116.06 -118.12 0.16 18 0 "[ . 1 . 2]"
18 . 1 28 CYS C 1 29 ILE N 1 29 ILE CA 1 29 ILE C -116.70 -49.70 -86.17 -87.36 -88.90 . . 0 "[ . 1 . 2]"
19 . 1 7 CYS N 1 7 CYS CA 1 7 CYS C 1 8 CYS N 98.50 146.70 128.88 119.48 145.53 . . 0 "[ . 1 . 2]"
20 . 1 8 CYS N 1 8 CYS CA 1 8 CYS C 1 9 PRO N 101.20 151.80 121.56 112.49 130.10 . . 0 "[ . 1 . 2]"
21 . 1 10 LYS N 1 10 LYS CA 1 10 LYS C 1 11 CYS N -44.60 2.80 -41.72 -44.90 -36.75 0.30 17 0 "[ . 1 . 2]"
22 . 1 13 TYR N 1 13 TYR CA 1 13 TYR C 1 14 GLN N 114.40 153.20 141.37 139.62 137.61 0.11 4 0 "[ . 1 . 2]"
23 . 1 14 GLN N 1 14 GLN CA 1 14 GLN C 1 15 ALA N 87.80 146.80 137.51 133.23 122.08 0.16 2 0 "[ . 1 . 2]"
24 . 1 15 ALA N 1 15 ALA CA 1 15 ALA C 1 16 PRO N 94.30 166.10 144.01 145.17 144.82 . . 0 "[ . 1 . 2]"
25 . 1 16 PRO N 1 16 PRO CA 1 16 PRO C 1 17 ASP N -36.60 -10.40 -15.13 -21.03 -12.60 . . 0 "[ . 1 . 2]"
26 . 1 18 MET N 1 18 MET CA 1 18 MET C 1 19 ASP N -58.80 -19.20 -30.98 -36.07 -39.89 . . 0 "[ . 1 . 2]"
27 . 1 19 ASP N 1 19 ASP CA 1 19 ASP C 1 20 THR N -56.00 -35.80 -54.79 -56.17 -49.28 0.17 2 0 "[ . 1 . 2]"
28 . 1 20 THR N 1 20 THR CA 1 20 THR C 1 21 LEU N -46.60 -36.80 -36.72 -36.85 -36.63 0.17 14 0 "[ . 1 . 2]"
29 . 1 21 LEU N 1 21 LEU CA 1 21 LEU C 1 22 GLN N -47.20 -38.60 -45.76 -47.38 -42.19 0.18 17 0 "[ . 1 . 2]"
30 . 1 22 GLN N 1 22 GLN CA 1 22 GLN C 1 23 ILE N -47.90 -30.50 -34.08 -40.75 -30.45 0.05 13 0 "[ . 1 . 2]"
31 . 1 23 ILE N 1 23 ILE CA 1 23 ILE C 1 24 HIS N -50.30 -31.10 -35.06 -32.38 -32.63 . . 0 "[ . 1 . 2]"
32 . 1 24 HIS N 1 24 HIS CA 1 24 HIS C 1 25 VAL N -47.70 -34.10 -47.25 -45.87 -47.15 0.36 16 0 "[ . 1 . 2]"
33 . 1 25 VAL N 1 25 VAL CA 1 25 VAL C 1 26 MET N -53.10 -26.70 -36.11 -41.51 -33.52 . . 0 "[ . 1 . 2]"
34 . 1 26 MET N 1 26 MET CA 1 26 MET C 1 27 GLU N -38.40 -25.40 -26.53 -26.00 -26.52 0.28 2 0 "[ . 1 . 2]"
35 . 1 27 GLU N 1 27 GLU CA 1 27 GLU C 1 28 CYS N -27.10 35.10 -21.37 -27.42 7.65 0.32 9 0 "[ . 1 . 2]"
36 . 1 29 ILE N 1 29 ILE CA 1 29 ILE C 1 30 GLU N 104.80 155.20 130.37 129.24 126.30 . . 0 "[ . 1 . 2]"
stop_
save_
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