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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481230 |
1bah   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1bah
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 46
_TA_constraint_stats_list.Viol_count 217
_TA_constraint_stats_list.Viol_total 158787.69
_TA_constraint_stats_list.Viol_max 109.39
_TA_constraint_stats_list.Viol_rms 18.18
_TA_constraint_stats_list.Viol_average_all_restraints 3.84
_TA_constraint_stats_list.Viol_average_violations_only 24.39
_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 PCA C 1 2 PHE N 1 2 PHE CA 1 2 PHE C -155.00 -85.00 -123.05 -148.11 -99.21 . . 0 "[ . 1 . 2 . 3]"
2 . 1 2 PHE C 1 3 THR N 1 3 THR CA 1 3 THR C -145.00 -95.00 -115.41 -102.04 -103.41 . . 0 "[ . 1 . 2 . 3]"
3 . 1 4 ASN C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -165.00 -75.00 -98.77 -104.28 -93.33 . . 0 "[ . 1 . 2 . 3]"
4 . 1 5 VAL C 1 6 SER N 1 6 SER CA 1 6 SER C -145.00 -95.00 -109.28 -95.57 -108.08 0.13 5 0 "[ . 1 . 2 . 3]"
5 . 1 6 SER C 1 7 CYS N 1 7 CYS CA 1 7 CYS C -155.00 -85.00 -132.04 -137.97 -138.94 . . 0 "[ . 1 . 2 . 3]"
6 . 1 7 CYS C 1 8 THR N 1 8 THR CA 1 8 THR C -155.00 -85.00 -128.60 -132.85 -123.25 . . 0 "[ . 1 . 2 . 3]"
7 . 1 8 THR C 1 9 THR N 1 9 THR CA 1 9 THR C -145.00 -95.00 -111.99 -107.89 -108.46 . . 0 "[ . 1 . 2 . 3]"
8 . 1 9 THR C 1 10 SER N 1 10 SER CA 1 10 SER C -90.00 -40.00 -87.31 -90.08 -40.05 0.08 20 0 "[ . 1 . 2 . 3]"
9 . 1 11 LYS C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -90.00 -40.00 -60.52 -72.73 -47.94 . . 0 "[ . 1 . 2 . 3]"
10 . 1 12 GLU C 1 13 ABA N 1 13 ABA CA 1 13 ABA C -145.00 -95.00 -103.65 -95.21 -100.76 0.20 16 0 "[ . 1 . 2 . 3]"
11 . 1 13 ABA C 1 14 TRP N 1 14 TRP CA 1 14 TRP C -90.00 -40.00 -87.99 -84.78 -87.35 0.16 29 0 "[ . 1 . 2 . 3]"
12 . 1 14 TRP C 1 15 SER N 1 15 SER CA 1 15 SER C -90.00 -40.00 -89.99 -90.14 -90.21 0.21 1 0 "[ . 1 . 2 . 3]"
13 . 1 15 SER C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -145.00 -95.00 -96.52 -105.55 -94.90 0.10 27 0 "[ . 1 . 2 . 3]"
14 . 1 16 VAL C 1 17 CYS N 1 17 CYS CA 1 17 CYS C -90.00 -40.00 -78.07 -87.50 -59.60 . . 0 "[ . 1 . 2 . 3]"
15 . 1 17 CYS C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -90.00 -40.00 -89.14 -90.08 -86.47 0.08 18 0 "[ . 1 . 2 . 3]"
16 . 1 18 GLN C 1 19 ARG N 1 19 ARG CA 1 19 ARG C -90.00 -40.00 -82.59 -90.06 -64.68 0.06 12 0 "[ . 1 . 2 . 3]"
17 . 1 19 ARG C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -90.00 -40.00 -89.76 -90.20 -84.53 0.20 15 0 "[ . 1 . 2 . 3]"
18 . 1 20 LEU C 1 21 HIS N 1 21 HIS CA 1 21 HIS C -145.00 -95.00 -109.15 -104.73 -106.06 . . 0 "[ . 1 . 2 . 3]"
19 . 1 22 ASN C 1 23 THR N 1 23 THR CA 1 23 THR C -145.00 -95.00 -144.59 -145.23 -134.11 0.23 8 0 "[ . 1 . 2 . 3]"
20 . 1 23 THR C 1 24 SER N 1 24 SER CA 1 24 SER C -145.00 -95.00 -135.25 -145.14 -112.68 0.14 2 0 "[ . 1 . 2 . 3]"
21 . 1 24 SER C 1 25 ARG N 1 25 ARG CA 1 25 ARG C -145.00 -95.00 -106.35 -141.01 -94.82 0.18 9 0 "[ . 1 . 2 . 3]"
22 . 1 26 GLY C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -145.00 -95.00 -131.05 -129.09 -132.41 0.09 28 0 "[ . 1 . 2 . 3]"
23 . 1 27 LYS C 1 28 CYS N 1 28 CYS CA 1 28 CYS C -155.00 -85.00 -145.38 -155.16 -108.47 0.16 25 0 "[ . 1 . 2 . 3]"
24 . 1 28 CYS C 1 29 MET N 1 29 MET CA 1 29 MET C -145.00 -95.00 -99.45 -97.55 -98.42 0.03 14 0 "[ . 1 . 2 . 3]"
25 . 1 29 MET C 1 30 ASN N 1 30 ASN CA 1 30 ASN C -155.00 -85.00 -85.40 -85.72 -86.13 0.19 9 0 "[ . 1 . 2 . 3]"
26 . 1 30 ASN C 1 31 LYS N 1 31 LYS CA 1 31 LYS C -145.00 -95.00 -139.97 -145.07 -131.56 0.07 21 0 "[ . 1 . 2 . 3]"
27 . 1 31 LYS C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -145.00 -95.00 -143.30 -145.14 -133.22 0.14 19 0 "[ . 1 . 2 . 3]"
28 . 1 33 ABA C 1 34 ARG N 1 34 ARG CA 1 34 ARG C -145.00 -95.00 -132.47 -140.78 -118.72 . . 0 "[ . 1 . 2 . 3]"
29 . 1 34 ARG C 1 35 CYS N 1 35 CYS CA 1 35 CYS C -145.00 -95.00 -144.33 -145.18 -135.19 0.18 6 0 "[ . 1 . 2 . 3]"
30 . 1 35 CYS C 1 36 TYR N 1 36 TYR CA 1 36 TYR C -145.00 -95.00 -140.20 -136.30 -139.27 0.12 18 0 "[ . 1 . 2 . 3]"
31 . 1 2 PHE N 1 2 PHE CA 1 2 PHE CB 1 2 PHE CG -105.00 -15.00 -66.12 -96.38 -45.45 . . 0 "[ . 1 . 2 . 3]"
32 . 1 4 ASN N 1 4 ASN CA 1 4 ASN CB 1 4 ASN CG 15.00 105.00 46.99 50.68 49.48 . . 0 "[ . 1 . 2 . 3]"
33 . 1 5 VAL N 1 5 VAL CA 1 5 VAL CB 1 5 VAL CG2 135.00 -135.00 -40.66 -73.63 -25.61 109.39 6 30 [*****+***-********************]
34 . 1 6 SER N 1 6 SER CA 1 6 SER CB 1 6 SER OG 15.00 105.00 45.96 47.96 46.87 . . 0 "[ . 1 . 2 . 3]"
35 . 1 8 THR N 1 8 THR CA 1 8 THR CB 1 8 THR OG1 15.00 105.00 46.68 47.31 47.15 . . 0 "[ . 1 . 2 . 3]"
36 . 1 9 THR N 1 9 THR CA 1 9 THR CB 1 9 THR OG1 15.00 105.00 46.37 46.42 45.76 . . 0 "[ . 1 . 2 . 3]"
37 . 1 12 GLU N 1 12 GLU CA 1 12 GLU CB 1 12 GLU CG 135.00 -135.00 -148.43 -153.08 -154.26 . . 0 "[ . 1 . 2 . 3]"
38 . 1 15 SER N 1 15 SER CA 1 15 SER CB 1 15 SER OG 15.00 105.00 53.37 51.81 55.04 . . 0 "[ . 1 . 2 . 3]"
39 . 1 16 VAL N 1 16 VAL CA 1 16 VAL CB 1 16 VAL CG2 135.00 -135.00 -52.98 -49.84 -52.47 90.42 20 30 [*************-*****+**********]
40 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG -105.00 -15.00 -82.06 -83.58 -84.38 . . 0 "[ . 1 . 2 . 3]"
41 . 1 22 ASN N 1 22 ASN CA 1 22 ASN CB 1 22 ASN CG 15.00 105.00 47.09 38.49 62.38 . . 0 "[ . 1 . 2 . 3]"
42 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG 15.00 105.00 63.53 47.97 105.10 0.10 28 0 "[ . 1 . 2 . 3]"
43 . 1 29 MET N 1 29 MET CA 1 29 MET CB 1 29 MET CG 135.00 -135.00 -150.75 -159.45 -141.26 . . 0 "[ . 1 . 2 . 3]"
44 . 1 30 ASN N 1 30 ASN CA 1 30 ASN CB 1 30 ASN CG 15.00 105.00 50.16 56.47 55.34 . . 0 "[ . 1 . 2 . 3]"
45 . 1 31 LYS N 1 31 LYS CA 1 31 LYS CB 1 31 LYS CG -105.00 -15.00 -71.22 -78.67 -65.84 . . 0 "[ . 1 . 2 . 3]"
46 . 1 35 CYS N 1 35 CYS CA 1 35 CYS CB 1 35 CYS SG 135.00 -135.00 -147.07 -150.44 -151.77 . . 0 "[ . 1 . 2 . 3]"
stop_
save_
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