NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389890 |
1ny9   |
5706 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ny9
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 27
_TA_constraint_stats_list.Viol_count 43
_TA_constraint_stats_list.Viol_total 476.47
_TA_constraint_stats_list.Viol_max 2.83
_TA_constraint_stats_list.Viol_rms 0.49
_TA_constraint_stats_list.Viol_average_all_restraints 0.18
_TA_constraint_stats_list.Viol_average_violations_only 1.11
_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 55 ASP N 1 55 ASP CA 1 55 ASP CB 1 55 ASP CG -90.00 -30.00 -59.50 -46.39 -53.28 . . 0 "[ . 1]"
2 . 1 58 ASP N 1 58 ASP CA 1 58 ASP CB 1 58 ASP CG -90.00 -30.00 -75.14 -75.22 -77.44 . . 0 "[ . 1]"
3 . 1 61 THR N 1 61 THR CA 1 61 THR CB 1 61 THR OG1 -90.00 -30.00 -78.98 -80.00 -78.16 . . 0 "[ . 1]"
4 . 1 64 PHE N 1 64 PHE CA 1 64 PHE CB 1 64 PHE CG -150.00 -90.00 -92.91 -98.47 -89.15 0.85 7 0 "[ . 1]"
5 . 1 65 VAL N 1 65 VAL CA 1 65 VAL CB 1 65 VAL CG1 150.00 -150.00 168.16 168.86 168.85 . . 0 "[ . 1]"
6 . 1 67 LEU N 1 67 LEU CA 1 67 LEU CB 1 67 LEU CG -90.00 -30.00 -46.13 -51.81 -42.01 . . 0 "[ . 1]"
7 . 1 80 MET N 1 80 MET CA 1 80 MET CB 1 80 MET CG -90.00 -30.00 -65.96 -66.33 -65.44 . . 0 "[ . 1]"
8 . 1 81 ASP N 1 81 ASP CA 1 81 ASP CB 1 81 ASP CG 150.00 -150.00 171.28 170.88 172.22 . . 0 "[ . 1]"
9 . 1 84 GLU N 1 84 GLU CA 1 84 GLU CB 1 84 GLU CG 150.00 -150.00 -167.67 -163.84 -166.62 . . 0 "[ . 1]"
10 . 1 85 ASP N 1 85 ASP CA 1 85 ASP CB 1 85 ASP CG 150.00 -150.00 -148.06 -148.26 -147.91 2.09 8 0 "[ . 1]"
11 . 1 87 ARG N 1 87 ARG CA 1 87 ARG CB 1 87 ARG CG 150.00 -150.00 -178.39 178.24 176.34 . . 0 "[ . 1]"
12 . 1 86 HIS N 1 86 HIS CA 1 86 HIS CB 1 86 HIS CG 150.00 -150.00 -169.33 -166.79 -167.39 . . 0 "[ . 1]"
13 . 1 99 TYR N 1 99 TYR CA 1 99 TYR CB 1 99 TYR CG -90.00 -30.00 -77.71 -76.21 -80.35 0.33 6 0 "[ . 1]"
14 . 1 102 HIS N 1 102 HIS CA 1 102 HIS CB 1 102 HIS CG 150.00 -150.00 -158.67 -159.63 -160.30 . . 0 "[ . 1]"
15 . 1 105 LEU N 1 105 LEU CA 1 105 LEU CB 1 105 LEU CG -90.00 -30.00 -84.36 -86.96 -82.28 . . 0 "[ . 1]"
16 . 1 109 TYR N 1 109 TYR CA 1 109 TYR CB 1 109 TYR CG -150.00 -90.00 -88.79 -89.00 -91.77 2.83 9 0 "[ . 1]"
17 . 1 112 ASP N 1 112 ASP CA 1 112 ASP CB 1 112 ASP CG -90.00 -60.00 -62.67 -60.67 -62.07 1.15 2 0 "[ . 1]"
18 . 1 116 THR N 1 116 THR CA 1 116 THR CB 1 116 THR OG1 -90.00 -30.00 -89.03 -90.98 -83.66 0.98 7 0 "[ . 1]"
19 . 1 120 ASP N 1 120 ASP CA 1 120 ASP CB 1 120 ASP CG 150.00 -150.00 -167.46 -161.98 -163.81 . . 0 "[ . 1]"
20 . 1 123 LYS N 1 123 LYS CA 1 123 LYS CB 1 123 LYS CG -120.00 -60.00 -102.35 -90.91 -103.83 . . 0 "[ . 1]"
21 . 1 129 TYR N 1 129 TYR CA 1 129 TYR CB 1 129 TYR CG 150.00 -150.00 167.23 169.32 166.74 . . 0 "[ . 1]"
22 . 1 130 MET N 1 130 MET CA 1 130 MET CB 1 130 MET CG -90.00 -30.00 -84.61 -90.14 -79.90 0.14 3 0 "[ . 1]"
23 . 1 132 ASP N 1 132 ASP CA 1 132 ASP CB 1 132 ASP CG -90.00 -30.00 -90.51 -90.32 -90.44 0.76 5 0 "[ . 1]"
24 . 1 134 ILE N 1 134 ILE CA 1 134 ILE CB 1 134 ILE CG1 -90.00 -30.00 -59.66 -65.53 -56.41 . . 0 "[ . 1]"
25 . 1 137 ASN N 1 137 ASN CA 1 137 ASN CB 1 137 ASN CG 150.00 -150.00 -163.60 -160.12 177.17 . . 0 "[ . 1]"
26 . 1 139 VAL N 1 139 VAL CA 1 139 VAL CB 1 139 VAL CG1 150.00 -150.00 164.89 165.66 165.05 . . 0 "[ . 1]"
27 . 1 141 HIS N 1 141 HIS CA 1 141 HIS CB 1 141 HIS CG -90.00 -30.00 -75.93 -73.40 -73.92 . . 0 "[ . 1]"
stop_
save_
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