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 |
|
|
594728 |
2mua   |
25204 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2mua
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 20
_TA_constraint_stats_list.Viol_count 19
_TA_constraint_stats_list.Viol_total 7.30
_TA_constraint_stats_list.Viol_max 1.06
_TA_constraint_stats_list.Viol_rms 0.36
_TA_constraint_stats_list.Viol_average_all_restraints 0.37
_TA_constraint_stats_list.Viol_average_violations_only 0.38
_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 1 TYR CA 1 1 TYR C 1 2 LEU N 1 2 LEU CA 178.00 180.00 -179.89 -179.89 -179.89 0.11 1 0 "[ ]"
2 . 1 2 LEU CA 1 2 LEU C 1 3 GLY N 1 3 GLY CA 178.00 180.00 -179.91 -179.91 -179.91 0.09 1 0 "[ ]"
3 . 1 3 GLY CA 1 3 GLY C 1 4 ARG N 1 4 ARG CA 178.00 180.00 -179.96 -179.96 -179.96 0.04 1 0 "[ ]"
4 . 1 4 ARG CA 1 4 ARG C 1 5 SER N 1 5 SER CA 178.00 180.00 177.99 177.99 177.99 0.01 1 0 "[ ]"
5 . 1 5 SER CA 1 5 SER C 1 6 GLY N 1 6 GLY CA 178.00 180.00 178.00 178.00 178.00 . . 0 "[ ]"
6 . 1 6 GLY CA 1 6 GLY C 1 7 GLY N 1 7 GLY CA 178.00 180.00 177.82 177.82 177.82 0.18 1 0 "[ ]"
7 . 1 7 GLY CA 1 7 GLY C 1 8 ASP N 1 8 ASP CA 178.00 180.00 177.76 177.76 177.76 0.24 1 0 "[ ]"
8 . 1 8 ASP CA 1 8 ASP C 1 9 ILE N 1 9 ILE CA 178.00 180.00 177.81 177.81 177.81 0.19 1 0 "[ ]"
9 . 1 9 ILE CA 1 9 ILE C 1 10 ILE N 1 10 ILE CA 178.00 180.00 177.34 177.34 177.34 0.66 1 0 "[ ]"
10 . 1 10 ILE CA 1 10 ILE C 1 11 LYS N 1 11 LYS CA 178.00 180.00 177.31 177.31 177.31 0.69 1 0 "[ ]"
11 . 1 11 LYS CA 1 11 LYS C 1 12 LYS N 1 12 LYS CA 178.00 180.00 177.46 177.46 177.46 0.54 1 0 "[ ]"
12 . 1 12 LYS CA 1 12 LYS C 1 13 MET N 1 13 MET CA 178.00 180.00 176.94 176.94 176.94 1.06 1 0 "[ ]"
13 . 1 13 MET CA 1 13 MET C 1 14 GLN N 1 14 GLN CA 178.00 180.00 177.15 177.15 177.15 0.85 1 0 "[ ]"
14 . 1 14 GLN CA 1 14 GLN C 1 15 THR N 1 15 THR CA 178.00 180.00 177.55 177.55 177.55 0.45 1 0 "[ ]"
15 . 1 15 THR CA 1 15 THR C 1 16 LEU N 1 16 LEU CA 178.00 180.00 177.08 177.08 177.08 0.92 1 0 "[ ]"
16 . 1 16 LEU CA 1 16 LEU C 1 17 TRP N 1 17 TRP CA 178.00 180.00 177.12 177.12 177.12 0.88 1 0 "[ ]"
17 . 1 17 TRP CA 1 17 TRP C 1 18 ASP N 1 18 ASP CA 178.00 180.00 -179.97 -179.97 -179.97 0.03 1 0 "[ ]"
18 . 1 18 ASP CA 1 18 ASP C 1 19 GLU N 1 19 GLU CA 178.00 180.00 177.97 177.97 177.97 0.03 1 0 "[ ]"
19 . 1 19 GLU CA 1 19 GLU C 1 20 ILE N 1 20 ILE CA 178.00 180.00 -179.79 -179.79 -179.79 0.21 1 0 "[ ]"
20 . 1 20 ILE CA 1 20 ILE C 1 21 MET N 1 21 MET CA 178.00 180.00 177.88 177.88 177.88 0.12 1 0 "[ ]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 4
_TA_constraint_stats_list.Viol_count 4
_TA_constraint_stats_list.Viol_total 26.57
_TA_constraint_stats_list.Viol_max 11.67
_TA_constraint_stats_list.Viol_rms 4.01
_TA_constraint_stats_list.Viol_average_all_restraints 6.64
_TA_constraint_stats_list.Viol_average_violations_only 6.64
_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 14 GLN H 1 14 GLN N 1 14 GLN CA 1 14 GLN HA -100.00 -40.00 -102.99 -102.99 -102.99 2.99 1 0 "[ ]"
2 . 1 18 ASP H 1 18 ASP N 1 18 ASP CA 1 18 ASP HA -100.00 -40.00 -111.67 -111.67 -111.67 11.67 1 1 [+]
3 . 1 10 ILE H 1 10 ILE N 1 10 ILE CA 1 10 ILE HA -100.00 -40.00 -105.11 -105.11 -105.11 5.11 1 1 [+]
4 . 1 16 LEU H 1 16 LEU N 1 16 LEU CA 1 16 LEU HA -100.00 -40.00 -106.79 -106.79 -106.79 6.79 1 1 [+]
stop_
save_
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