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 |
|
|
513336 |
2lbm   |
17569 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lbm
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 30
_TA_constraint_stats_list.Viol_count 0
_TA_constraint_stats_list.Viol_total 0.00
_TA_constraint_stats_list.Viol_max 0.00
_TA_constraint_stats_list.Viol_rms 0.00
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.00
_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 46 CYS N 1 46 CYS CA 1 46 CYS CB 1 46 CYS SG -120.00 0.00 -94.29 -97.91 -88.59 . . 0 "[ . 1 . 2 .]"
2 . 1 89 CYS N 1 89 CYS CA 1 89 CYS CB 1 89 CYS SG -120.00 0.00 -84.99 -87.26 -89.09 . . 0 "[ . 1 . 2 .]"
3 . 1 114 CYS N 1 114 CYS CA 1 114 CYS CB 1 114 CYS SG -120.00 0.00 -70.85 -70.56 -70.75 . . 0 "[ . 1 . 2 .]"
4 . 1 126 CYS N 1 126 CYS CA 1 126 CYS CB 1 126 CYS SG 120.00 -120.00 -178.68 178.99 -175.83 . . 0 "[ . 1 . 2 .]"
5 . 1 22 GLN N 1 22 GLN CA 1 22 GLN CB 1 22 GLN CG -120.00 0.00 -84.04 -98.56 -62.72 . . 0 "[ . 1 . 2 .]"
6 . 1 25 ASN N 1 25 ASN CA 1 25 ASN CB 1 25 ASN CG 120.00 -120.00 -142.94 -145.16 -147.76 . . 0 "[ . 1 . 2 .]"
7 . 1 28 GLN N 1 28 GLN CA 1 28 GLN CB 1 28 GLN CG 120.00 -120.00 178.93 174.56 -153.11 . . 0 "[ . 1 . 2 .]"
8 . 1 35 HIS N 1 35 HIS CA 1 35 HIS CB 1 35 HIS CG 120.00 -120.00 -157.90 -162.32 -152.52 . . 0 "[ . 1 . 2 .]"
9 . 1 41 LEU N 1 41 LEU CA 1 41 LEU CB 1 41 LEU CG 120.00 -120.00 -172.49 -170.94 -171.81 . . 0 "[ . 1 . 2 .]"
10 . 1 45 ASN N 1 45 ASN CA 1 45 ASN CB 1 45 ASN CG -120.00 0.00 -93.41 -95.33 -96.18 . . 0 "[ . 1 . 2 .]"
11 . 1 49 TYR N 1 49 TYR CA 1 49 TYR CB 1 49 TYR CG 120.00 -120.00 -152.28 -154.79 -148.35 . . 0 "[ . 1 . 2 .]"
12 . 1 54 ASP N 1 54 ASP CA 1 54 ASP CB 1 54 ASP CG -120.00 0.00 -73.14 -93.00 -61.15 . . 0 "[ . 1 . 2 .]"
13 . 1 71 GLU N 1 71 GLU CA 1 71 GLU CB 1 71 GLU CG -120.00 0.00 -104.26 -101.57 -101.74 . . 0 "[ . 1 . 2 .]"
14 . 1 85 PHE N 1 85 PHE CA 1 85 PHE CB 1 85 PHE CG -120.00 0.00 -93.57 -98.50 -84.85 . . 0 "[ . 1 . 2 .]"
15 . 1 99 LEU N 1 99 LEU CA 1 99 LEU CB 1 99 LEU CG 120.00 -120.00 -165.14 -164.62 -164.85 . . 0 "[ . 1 . 2 .]"
16 . 1 109 TRP N 1 109 TRP CA 1 109 TRP CB 1 109 TRP CG 120.00 -120.00 165.66 166.93 166.24 . . 0 "[ . 1 . 2 .]"
17 . 1 110 TYR N 1 110 TYR CA 1 110 TYR CB 1 110 TYR CG -120.00 0.00 -99.22 -98.96 -99.09 . . 0 "[ . 1 . 2 .]"
18 . 1 119 LEU N 1 119 LEU CA 1 119 LEU CB 1 119 LEU CG 0.00 120.00 72.52 70.53 70.04 . . 0 "[ . 1 . 2 .]"
19 . 1 127 ASN N 1 127 ASN CA 1 127 ASN CB 1 127 ASN CG -120.00 0.00 -73.84 -92.33 -61.39 . . 0 "[ . 1 . 2 .]"
20 . 1 131 GLU N 1 131 GLU CA 1 131 GLU CB 1 131 GLU CG 120.00 -120.00 -166.76 -159.95 -162.91 . . 0 "[ . 1 . 2 .]"
21 . 1 133 LEU N 1 133 LEU CA 1 133 LEU CB 1 133 LEU CG 120.00 -120.00 -158.11 -176.40 -129.19 . . 0 "[ . 1 . 2 .]"
22 . 1 136 LEU N 1 136 LEU CA 1 136 LEU CB 1 136 LEU CG 120.00 -120.00 -157.48 177.79 -154.47 . . 0 "[ . 1 . 2 .]"
23 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG 120.00 -120.00 -175.80 -177.94 -174.58 . . 0 "[ . 1 . 2 .]"
24 . 1 20 CYS N 1 20 CYS CA 1 20 CYS CB 1 20 CYS SG -120.00 0.00 -64.23 -62.69 -62.88 . . 0 "[ . 1 . 2 .]"
25 . 1 43 CYS N 1 43 CYS CA 1 43 CYS CB 1 43 CYS SG 0.00 120.00 69.19 68.13 69.91 . . 0 "[ . 1 . 2 .]"
26 . 1 66 CYS N 1 66 CYS CA 1 66 CYS CB 1 66 CYS SG 120.00 -120.00 -175.84 -171.95 -172.91 . . 0 "[ . 1 . 2 .]"
27 . 1 69 CYS N 1 69 CYS CA 1 69 CYS CB 1 69 CYS SG 0.00 120.00 71.89 70.78 72.53 . . 0 "[ . 1 . 2 .]"
28 . 1 78 CYS N 1 78 CYS CA 1 78 CYS CB 1 78 CYS SG 120.00 -120.00 177.44 178.01 177.85 . . 0 "[ . 1 . 2 .]"
29 . 1 81 CYS N 1 81 CYS CA 1 81 CYS CB 1 81 CYS SG 0.00 120.00 69.80 69.75 69.65 . . 0 "[ . 1 . 2 .]"
30 . 1 86 CYS N 1 86 CYS CA 1 86 CYS CB 1 86 CYS SG 0.00 120.00 79.39 79.39 78.66 . . 0 "[ . 1 . 2 .]"
stop_
save_
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