NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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483181 |
1vsq   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1vsq
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 37
_TA_constraint_stats_list.Viol_count 6
_TA_constraint_stats_list.Viol_total 418.71
_TA_constraint_stats_list.Viol_max 98.43
_TA_constraint_stats_list.Viol_rms 16.12
_TA_constraint_stats_list.Viol_average_all_restraints 2.83
_TA_constraint_stats_list.Viol_average_violations_only 34.89
_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 . 1 128 LEU C 1 129 LYS N 1 129 LYS CA 1 129 LYS C 20.00 80.00 62.72 62.48 62.97 . . 0 "[ ]"
2 . 1 129 LYS N 1 129 LYS CA 1 129 LYS C 1 130 ALA N -180.00 -120.00 178.61 178.69 178.54 1.46 1 0 "[ ]"
3 . 1 129 LYS C 1 130 ALA N 1 130 ALA CA 1 130 ALA C -105.00 -45.00 -68.16 -68.18 -68.13 . . 0 "[ ]"
4 . 1 130 ALA N 1 130 ALA CA 1 130 ALA C 1 131 LYS N 105.00 165.00 146.50 146.25 146.74 . . 0 "[ ]"
5 . 1 130 ALA C 1 131 LYS N 1 131 LYS CA 1 131 LYS C -130.00 -50.00 -113.27 -113.01 -113.53 . . 0 "[ ]"
6 . 1 131 LYS N 1 131 LYS CA 1 131 LYS C 1 132 PRO N 100.00 170.00 146.43 145.21 147.66 . . 0 "[ ]"
7 . 1 131 LYS C 1 132 PRO N 1 132 PRO CA 1 132 PRO C -95.00 -35.00 -64.45 -64.24 -64.66 . . 0 "[ ]"
8 . 1 132 PRO C 1 133 VAL N 1 133 VAL CA 1 133 VAL C -180.00 -40.00 -131.00 -129.20 -132.80 . . 0 "[ ]"
9 . 1 22 MET N 1 22 MET CA 1 22 MET CB 1 22 MET CG 160.00 -160.00 177.07 177.07 177.07 . . 0 "[ ]"
10 . 1 23 LEU N 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG -80.00 -40.00 -72.21 -72.21 -72.21 . . 0 "[ ]"
11 . 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG 1 23 LEU CD1 160.00 -160.00 162.16 162.16 162.16 . . 0 "[ ]"
12 . 1 24 LEU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG -80.00 -40.00 -62.04 -62.04 -62.04 . . 0 "[ ]"
13 . 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 1 24 LEU CD1 160.00 -160.00 179.77 179.77 179.77 . . 0 "[ ]"
14 . 1 94 ILE N 1 94 ILE CA 1 94 ILE CB 1 94 ILE CG1 -80.00 -40.00 -58.19 -58.19 -58.19 . . 0 "[ ]"
15 . 1 94 ILE CA 1 94 ILE CB 1 94 ILE CG1 1 94 ILE CD1 -80.00 -40.00 -57.19 -57.19 -57.19 . . 0 "[ ]"
16 . 1 98 VAL N 1 98 VAL CA 1 98 VAL CB 1 98 VAL CG1 160.00 -160.00 174.89 174.89 174.89 . . 0 "[ ]"
17 . 1 102 MET N 1 102 MET CA 1 102 MET CB 1 102 MET CG -80.00 -40.00 -75.87 -75.87 -75.87 . . 0 "[ ]"
18 . 1 116 LEU N 1 116 LEU CA 1 116 LEU CB 1 116 LEU CG 160.00 -160.00 -179.76 -179.76 -179.76 . . 0 "[ ]"
19 . 1 116 LEU CA 1 116 LEU CB 1 116 LEU CG 1 116 LEU CD1 40.00 80.00 65.13 65.13 65.13 . . 0 "[ ]"
20 . 1 120 THR N 1 120 THR CA 1 120 THR CB 1 120 THR OG1 40.00 80.00 52.14 52.14 52.14 . . 0 "[ ]"
21 . 1 128 LEU N 1 128 LEU CA 1 128 LEU CB 1 128 LEU CG 160.00 -160.00 171.99 171.99 171.99 . . 0 "[ ]"
22 . 1 128 LEU CA 1 128 LEU CB 1 128 LEU CG 1 128 LEU CD1 40.00 80.00 58.22 58.22 58.22 . . 0 "[ ]"
23 . 1 67 THR N 1 67 THR CA 1 67 THR CB 1 67 THR OG1 40.00 80.00 66.44 66.44 66.44 . . 0 "[ ]"
24 . 1 81 VAL N 1 81 VAL CA 1 81 VAL CB 1 81 VAL CG1 -80.00 -40.00 -78.47 -78.47 -78.47 . . 0 "[ ]"
25 . 1 68 TRP N 1 68 TRP CA 1 68 TRP CB 1 68 TRP CG 160.00 -160.00 -178.12 -178.12 -178.12 . . 0 "[ ]"
26 . 1 68 TRP CA 1 68 TRP CB 1 68 TRP CG 1 68 TRP NE1 -120.00 -60.00 -82.42 -82.42 -82.42 . . 0 "[ ]"
27 . 1 35 PHE N 1 35 PHE CA 1 35 PHE CB 1 35 PHE CG 160.00 -160.00 155.14 155.14 155.14 4.86 1 0 "[ ]"
28 . 1 35 PHE CA 1 35 PHE CB 1 35 PHE CG 1 35 PHE CD1 70.00 110.00 93.96 93.96 93.96 . . 0 "[ ]"
29 . 1 73 PHE N 1 73 PHE CA 1 73 PHE CB 1 73 PHE CG 160.00 -160.00 177.49 177.49 177.49 . . 0 "[ ]"
30 . 1 73 PHE CA 1 73 PHE CB 1 73 PHE CG 1 73 PHE CD1 60.00 120.00 82.80 82.80 82.80 . . 0 "[ ]"
31 . 1 8 THR N 1 8 THR CA 1 8 THR CB 1 8 THR OG1 160.00 -160.00 -176.78 179.50 -173.05 . . 0 "[ ]"
32 . 1 66 ASP N 1 66 ASP CA 1 66 ASP CB 1 66 ASP CG 40.00 80.00 47.05 47.05 47.05 . . 0 "[ ]"
33 . 1 66 ASP CA 1 66 ASP CB 1 66 ASP CG 1 66 ASP OD1 -40.00 40.00 -0.47 -0.47 -0.47 . . 0 "[ ]"
34 . 1 11 TRP N 1 11 TRP CA 1 11 TRP CB 1 11 TRP CG -80.00 -40.00 -44.72 -43.84 -45.60 . . 0 "[ ]"
35 . 1 11 TRP CA 1 11 TRP CB 1 11 TRP CG 1 11 TRP NE1 -110.00 -70.00 -93.62 -98.00 -89.25 . . 0 "[ ]"
36 . 2 1 THR N 2 1 THR CA 2 1 THR CB 2 1 THR OG1 -80.00 -40.00 58.43 58.43 58.43 98.43 1 2 [+*]
37 . 2 28 GLU N 2 28 GLU CA 2 28 GLU CB 2 28 GLU CG -80.00 -40.00 -79.50 -79.50 -79.50 . . 0 "[ ]"
stop_
save_
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