NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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374150 |
1e8q   |
3322 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1e8q
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 63
_TA_constraint_stats_list.Viol_count 30
_TA_constraint_stats_list.Viol_total 277.78
_TA_constraint_stats_list.Viol_max 4.48
_TA_constraint_stats_list.Viol_rms 0.73
_TA_constraint_stats_list.Viol_average_all_restraints 0.18
_TA_constraint_stats_list.Viol_average_violations_only 1.85
_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 ALA C 1 2 SER N 1 2 SER CA 1 2 SER C -180.00 0.00 -161.20 -179.59 -83.40 . . 0 "[ .]"
2 . 1 2 SER C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -100.00 -10.00 -50.33 -65.12 -43.38 . . 0 "[ .]"
3 . 1 3 CYS C 1 4 TRP N 1 4 TRP CA 1 4 TRP C -90.00 -20.00 -76.53 -74.66 -76.72 . . 0 "[ .]"
4 . 1 4 TRP C 1 5 ALA N 1 5 ALA CA 1 5 ALA C -90.00 -20.00 -63.06 -69.20 -57.99 . . 0 "[ .]"
5 . 1 5 ALA C 1 6 GLN N 1 6 GLN CA 1 6 GLN C -90.00 -20.00 -52.46 -51.10 -53.75 . . 0 "[ .]"
6 . 1 6 GLN C 1 7 SER N 1 7 SER CA 1 7 SER C -180.00 0.00 -46.82 -50.34 -43.36 . . 0 "[ .]"
7 . 1 7 SER C 1 8 GLN N 1 8 GLN CA 1 8 GLN C -160.00 -80.00 -89.84 -84.86 -89.58 . . 0 "[ .]"
8 . 1 9 GLY C 1 10 TYR N 1 10 TYR CA 1 10 TYR C -160.00 -80.00 -108.31 -119.94 -94.11 . . 0 "[ .]"
9 . 1 10 TYR C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -180.00 -60.00 -77.06 -75.44 -79.47 . . 0 "[ .]"
10 . 1 11 ASN C 1 12 CYS N 1 12 CYS CA 1 12 CYS C -170.00 -70.00 -145.41 -141.87 -145.28 . . 0 "[ .]"
11 . 1 12 CYS C 1 13 CYS N 1 13 CYS CA 1 13 CYS C -90.00 -20.00 -73.81 -75.57 -71.60 . . 0 "[ .]"
12 . 1 13 CYS C 1 14 ASN N 1 14 ASN CA 1 14 ASN C -180.00 0.00 -75.46 -80.61 -70.84 . . 0 "[ .]"
13 . 1 14 ASN C 1 15 ASN N 1 15 ASN CA 1 15 ASN C 20.00 90.00 52.01 46.61 59.63 . . 0 "[ .]"
14 . 1 16 PRO C 1 17 SER N 1 17 SER CA 1 17 SER C -180.00 0.00 -72.09 -74.59 -70.13 . . 0 "[ .]"
15 . 1 17 SER C 1 18 SER N 1 18 SER CA 1 18 SER C -160.00 -80.00 -143.27 -146.81 -139.80 . . 0 "[ .]"
16 . 1 18 SER C 1 19 THR N 1 19 THR CA 1 19 THR C -180.00 0.00 -115.24 -107.72 -115.94 . . 0 "[ .]"
17 . 1 19 THR C 1 20 LYS N 1 20 LYS CA 1 20 LYS C -90.00 -20.00 -44.36 -43.56 -43.87 . . 0 "[ .]"
18 . 1 20 LYS C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -180.00 0.00 -72.04 -71.72 -71.81 . . 0 "[ .]"
19 . 1 21 VAL C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -170.00 -70.00 -108.73 -108.55 -108.85 . . 0 "[ .]"
20 . 1 22 GLU C 1 23 TYR N 1 23 TYR CA 1 23 TYR C -180.00 0.00 -102.67 -102.50 -102.71 . . 0 "[ .]"
21 . 1 23 TYR C 1 24 THR N 1 24 THR CA 1 24 THR C -170.00 -70.00 -170.80 -170.87 -170.71 0.87 5 0 "[ .]"
22 . 1 24 THR C 1 25 ASP N 1 25 ASP CA 1 25 ASP C -180.00 -60.00 -147.82 -147.85 -147.88 . . 0 "[ .]"
23 . 1 25 ASP C 1 26 ALA N 1 26 ALA CA 1 26 ALA C -90.00 -20.00 -66.49 -67.33 -66.00 . . 0 "[ .]"
24 . 1 26 ALA C 1 27 SER N 1 27 SER CA 1 27 SER C -180.00 0.00 -89.54 -89.26 -89.69 . . 0 "[ .]"
25 . 1 28 GLY C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -170.00 -70.00 -128.12 -127.49 -127.85 . . 0 "[ .]"
26 . 1 29 GLN C 1 30 TRP N 1 30 TRP CA 1 30 TRP C -160.00 -80.00 -128.83 -127.62 -128.15 . . 0 "[ .]"
27 . 1 31 GLY C 1 32 VAL N 1 32 VAL CA 1 32 VAL C -170.00 -70.00 -106.71 -105.40 -105.48 . . 0 "[ .]"
28 . 1 32 VAL C 1 33 GLN N 1 33 GLN CA 1 33 GLN C -170.00 -70.00 -157.31 -162.24 -150.33 . . 0 "[ .]"
29 . 1 33 GLN C 1 34 ASN N 1 34 ASN CA 1 34 ASN C 20.00 90.00 62.17 63.30 63.15 . . 0 "[ .]"
30 . 1 35 GLY C 1 36 GLN N 1 36 GLN CA 1 36 GLN C -160.00 -80.00 -137.92 -134.33 -135.69 . . 0 "[ .]"
31 . 1 36 GLN C 1 37 TRP N 1 37 TRP CA 1 37 TRP C -100.00 -10.00 -77.19 -78.27 -76.43 . . 0 "[ .]"
32 . 1 37 TRP C 1 38 CYS N 1 38 CYS CA 1 38 CYS C -170.00 -70.00 -130.61 -131.39 -129.48 . . 0 "[ .]"
33 . 1 39 GLY C 1 40 ILE N 1 40 ILE CA 1 40 ILE C -180.00 0.00 -89.40 -89.28 -89.87 . . 0 "[ .]"
34 . 1 40 ILE C 1 41 ASP N 1 41 ASP CA 1 41 ASP C -160.00 -80.00 -135.86 -140.39 -142.61 . . 0 "[ .]"
35 . 1 41 ASP C 1 42 TYR N 1 42 TYR CA 1 42 TYR C -180.00 0.00 -74.83 -76.60 -76.96 . . 0 "[ .]"
36 . 1 42 TYR C 1 43 SER N 1 43 SER CA 1 43 SER C -180.00 -60.00 -76.96 -81.94 -74.85 . . 0 "[ .]"
37 . 1 43 SER C 1 44 TYR N 1 44 TYR CA 1 44 TYR C -180.00 0.00 -75.98 -80.00 -73.38 . . 0 "[ .]"
38 . 1 3 CYS N 1 3 CYS CA 1 3 CYS CB 1 3 CYS SG 150.00 -30.00 -132.61 -71.37 -143.75 . . 0 "[ .]"
39 . 1 4 TRP N 1 4 TRP CA 1 4 TRP CB 1 4 TRP CG 30.00 90.00 37.07 37.50 36.76 . . 0 "[ .]"
40 . 1 6 GLN N 1 6 GLN CA 1 6 GLN CB 1 6 GLN CG 30.00 90.00 91.05 91.13 91.03 1.15 3 0 "[ .]"
41 . 1 8 GLN N 1 8 GLN CA 1 8 GLN CB 1 8 GLN CG -90.00 -30.00 -34.47 -33.21 -36.18 . . 0 "[ .]"
42 . 1 10 TYR N 1 10 TYR CA 1 10 TYR CB 1 10 TYR CG -90.00 -30.00 -74.26 -72.36 -74.39 . . 0 "[ .]"
43 . 1 11 ASN N 1 11 ASN CA 1 11 ASN CB 1 11 ASN CG -90.00 -30.00 -47.28 -47.44 -48.52 . . 0 "[ .]"
44 . 1 12 CYS N 1 12 CYS CA 1 12 CYS CB 1 12 CYS SG -90.00 -30.00 -49.06 -51.37 -44.61 . . 0 "[ .]"
45 . 1 13 CYS N 1 13 CYS CA 1 13 CYS CB 1 13 CYS SG -90.00 -30.00 -42.69 -44.59 -41.84 . . 0 "[ .]"
46 . 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG -90.00 -30.00 -60.93 -85.11 -34.96 . . 0 "[ .]"
47 . 1 19 THR N 1 19 THR CA 1 19 THR CB 1 19 THR OG1 -90.00 -30.00 -78.24 -78.13 -78.79 . . 0 "[ .]"
48 . 1 21 VAL N 1 21 VAL CA 1 21 VAL CB 1 21 VAL CG1 150.00 -150.00 166.50 166.50 166.06 . . 0 "[ .]"
49 . 1 22 GLU N 1 22 GLU CA 1 22 GLU CB 1 22 GLU CG -90.00 -30.00 -31.69 -35.06 -29.97 0.03 3 0 "[ .]"
50 . 1 23 TYR N 1 23 TYR CA 1 23 TYR CB 1 23 TYR CG 150.00 -150.00 -146.51 -146.57 -146.60 3.73 5 0 "[ .]"
51 . 1 24 THR N 1 24 THR CA 1 24 THR CB 1 24 THR OG1 -90.00 -30.00 -33.08 -33.15 -33.86 . . 0 "[ .]"
52 . 1 25 ASP N 1 25 ASP CA 1 25 ASP CB 1 25 ASP CG -90.00 -30.00 -83.81 -90.03 -90.11 0.13 1 0 "[ .]"
53 . 1 27 SER N 1 27 SER CA 1 27 SER CB 1 27 SER OG -90.00 -30.00 -37.89 -38.54 -36.63 . . 0 "[ .]"
54 . 1 29 GLN N 1 29 GLN CA 1 29 GLN CB 1 29 GLN CG -90.00 -30.00 -77.95 -76.35 -76.66 . . 0 "[ .]"
55 . 1 30 TRP N 1 30 TRP CA 1 30 TRP CB 1 30 TRP CG -90.00 -30.00 -42.48 -42.52 -42.64 . . 0 "[ .]"
56 . 1 32 VAL N 1 32 VAL CA 1 32 VAL CB 1 32 VAL CG1 150.00 -150.00 165.83 166.77 165.76 . . 0 "[ .]"
57 . 1 36 GLN N 1 36 GLN CA 1 36 GLN CB 1 36 GLN CG 30.00 90.00 60.91 56.73 70.14 . . 0 "[ .]"
58 . 1 37 TRP N 1 37 TRP CA 1 37 TRP CB 1 37 TRP CG -90.00 -30.00 -94.35 -94.29 -94.44 4.48 3 0 "[ .]"
59 . 1 38 CYS N 1 38 CYS CA 1 38 CYS CB 1 38 CYS SG 30.00 90.00 62.07 62.80 62.59 . . 0 "[ .]"
60 . 1 40 ILE N 1 40 ILE CA 1 40 ILE CB 1 40 ILE CG1 -90.00 -30.00 -71.82 -69.71 -70.66 . . 0 "[ .]"
61 . 1 41 ASP N 1 41 ASP CA 1 41 ASP CB 1 41 ASP CG 150.00 -150.00 -169.56 -151.55 -162.08 . . 0 "[ .]"
62 . 1 42 TYR N 1 42 TYR CA 1 42 TYR CB 1 42 TYR CG -90.00 -30.00 -91.32 -91.94 -91.95 1.95 1 0 "[ .]"
63 . 1 44 TYR N 1 44 TYR CA 1 44 TYR CB 1 44 TYR CG 150.00 -150.00 158.03 156.75 156.06 . . 0 "[ .]"
stop_
save_
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