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_dress | stage | program | type | subtype | subsubtype |
|
|
373999 |
1e5b   |
4623 | cing | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1e5b
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 59
_TA_constraint_stats_list.Viol_count 12
_TA_constraint_stats_list.Viol_total 3.23
_TA_constraint_stats_list.Viol_max 0.51
_TA_constraint_stats_list.Viol_rms 0.14
_TA_constraint_stats_list.Viol_average_all_restraints 0.05
_TA_constraint_stats_list.Viol_average_violations_only 0.27
_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 2 GLY C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -180.00 -60.00 -59.75 -59.75 -59.75 0.25 1 0 "[ ]"
2 . 1 3 CYS C 1 4 SER N 1 4 SER CA 1 4 SER C -160.00 -80.00 -113.33 -113.33 -113.33 . . 0 "[ ]"
3 . 1 4 SER C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -160.00 -80.00 -79.73 -79.73 -79.73 0.27 1 0 "[ ]"
4 . 1 5 VAL C 1 6 THR N 1 6 THR CA 1 6 THR C -160.00 -80.00 -131.49 -131.49 -131.49 . . 0 "[ ]"
5 . 1 6 THR C 1 7 ALA N 1 7 ALA CA 1 7 ALA C -170.00 -70.00 -122.03 -122.03 -122.03 . . 0 "[ ]"
6 . 1 9 ARG C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -160.00 -80.00 -101.37 -101.37 -101.37 . . 0 "[ ]"
7 . 1 11 GLU C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -170.00 -70.00 -170.43 -170.43 -170.43 0.43 1 0 "[ ]"
8 . 1 12 GLU C 1 13 TRP N 1 13 TRP CA 1 13 TRP C -180.00 -60.00 -155.49 -155.49 -155.49 . . 0 "[ ]"
9 . 1 14 SER C 1 15 ASP N 1 15 ASP CA 1 15 ASP C -160.00 -80.00 -156.84 -156.84 -156.84 . . 0 "[ ]"
10 . 1 16 GLY C 1 17 PHE N 1 17 PHE CA 1 17 PHE C -180.00 -60.00 -133.14 -133.14 -133.14 . . 0 "[ ]"
11 . 1 17 PHE C 1 18 ASN N 1 18 ASN CA 1 18 ASN C -160.00 -80.00 -79.56 -79.56 -79.56 0.44 1 0 "[ ]"
12 . 1 19 VAL C 1 20 THR N 1 20 THR CA 1 20 THR C -160.00 -80.00 -129.88 -129.88 -129.88 . . 0 "[ ]"
13 . 1 20 THR C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -160.00 -80.00 -83.04 -83.04 -83.04 . . 0 "[ ]"
14 . 1 22 SER C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -180.00 -60.00 -89.31 -89.31 -89.31 . . 0 "[ ]"
15 . 1 23 VAL C 1 24 SER N 1 24 SER CA 1 24 SER C -160.00 -80.00 -152.55 -152.55 -152.55 . . 0 "[ ]"
16 . 1 26 SER C 1 27 SER N 1 27 SER CA 1 27 SER C -170.00 -70.00 -98.84 -98.84 -98.84 . . 0 "[ ]"
17 . 1 27 SER C 1 28 ALA N 1 28 ALA CA 1 28 ALA C -160.00 -80.00 -80.00 -80.00 -80.00 0.00 1 0 "[ ]"
18 . 1 28 ALA C 1 29 TRP N 1 29 TRP CA 1 29 TRP C -170.00 -70.00 -123.74 -123.74 -123.74 . . 0 "[ ]"
19 . 1 29 TRP C 1 30 THR N 1 30 THR CA 1 30 THR C -160.00 -80.00 -138.78 -138.78 -138.78 . . 0 "[ ]"
20 . 1 30 THR C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -160.00 -80.00 -102.99 -102.99 -102.99 . . 0 "[ ]"
21 . 1 32 ASN C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -160.00 -80.00 -79.80 -79.80 -79.80 0.20 1 0 "[ ]"
22 . 1 33 LEU C 1 34 ALA N 1 34 ALA CA 1 34 ALA C -160.00 -80.00 -137.82 -137.82 -137.82 . . 0 "[ ]"
23 . 1 34 ALA C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -180.00 -60.00 -60.50 -60.50 -60.50 . . 0 "[ ]"
24 . 1 35 LEU C 1 36 ASN N 1 36 ASN CA 1 36 ASN C -170.00 -70.00 -117.47 -117.47 -117.47 . . 0 "[ ]"
25 . 1 37 GLY C 1 38 SER N 1 38 SER CA 1 38 SER C -160.00 -80.00 -92.26 -92.26 -92.26 . . 0 "[ ]"
26 . 1 38 SER C 1 39 GLN N 1 39 GLN CA 1 39 GLN C -90.00 -20.00 -49.43 -49.43 -49.43 . . 0 "[ ]"
27 . 1 39 GLN C 1 40 THR N 1 40 THR CA 1 40 THR C -170.00 -70.00 -156.31 -156.31 -156.31 . . 0 "[ ]"
28 . 1 40 THR C 1 41 ILE N 1 41 ILE CA 1 41 ILE C -160.00 -80.00 -95.63 -95.63 -95.63 . . 0 "[ ]"
29 . 1 41 ILE C 1 42 GLN N 1 42 GLN CA 1 42 GLN C -160.00 -80.00 -82.94 -82.94 -82.94 . . 0 "[ ]"
30 . 1 43 ALA C 1 44 SER N 1 44 SER CA 1 44 SER C -180.00 -60.00 -161.96 -161.96 -161.96 . . 0 "[ ]"
31 . 1 44 SER C 1 45 TRP N 1 45 TRP CA 1 45 TRP C -170.00 -70.00 -170.03 -170.03 -170.03 0.03 1 0 "[ ]"
32 . 1 45 TRP C 1 46 ASN N 1 46 ASN CA 1 46 ASN C 0.00 120.00 69.58 69.58 69.58 . . 0 "[ ]"
33 . 1 47 ALA C 1 48 ASN N 1 48 ASN CA 1 48 ASN C -160.00 -80.00 -79.96 -79.96 -79.96 0.04 1 0 "[ ]"
34 . 1 49 VAL C 1 50 THR N 1 50 THR CA 1 50 THR C -160.00 -80.00 -157.97 -157.97 -157.97 . . 0 "[ ]"
35 . 1 51 GLY C 1 52 SER N 1 52 SER CA 1 52 SER C -170.00 -70.00 -170.46 -170.46 -170.46 0.46 1 0 "[ ]"
36 . 1 54 SER C 1 55 THR N 1 55 THR CA 1 55 THR C -160.00 -80.00 -160.51 -160.51 -160.51 0.51 1 0 "[ ]"
37 . 1 55 THR C 1 56 ARG N 1 56 ARG CA 1 56 ARG C -160.00 -80.00 -138.42 -138.42 -138.42 . . 0 "[ ]"
38 . 1 57 THR C 1 58 VAL N 1 58 VAL CA 1 58 VAL C -160.00 -80.00 -99.06 -99.06 -99.06 . . 0 "[ ]"
39 . 1 58 VAL C 1 59 THR N 1 59 THR CA 1 59 THR C -170.00 -70.00 -146.80 -146.80 -146.80 . . 0 "[ ]"
40 . 1 60 PRO C 1 61 ASN N 1 61 ASN CA 1 61 ASN C -160.00 -80.00 -89.95 -89.95 -89.95 . . 0 "[ ]"
41 . 1 61 ASN C 1 62 GLY N 1 62 GLY CA 1 62 GLY C 60.00 -60.00 136.09 136.09 136.09 . . 0 "[ ]"
42 . 1 62 GLY C 1 63 SER N 1 63 SER CA 1 63 SER C -180.00 -60.00 -155.83 -155.83 -155.83 . . 0 "[ ]"
43 . 1 63 SER C 1 64 GLY N 1 64 GLY CA 1 64 GLY C 60.00 -60.00 -138.34 -138.34 -138.34 . . 0 "[ ]"
44 . 1 65 ASN C 1 66 THR N 1 66 THR CA 1 66 THR C -160.00 -80.00 -95.17 -95.17 -95.17 . . 0 "[ ]"
45 . 1 66 THR C 1 67 PHE N 1 67 PHE CA 1 67 PHE C -170.00 -70.00 -111.11 -111.11 -111.11 . . 0 "[ ]"
46 . 1 67 PHE C 1 68 GLY N 1 68 GLY CA 1 68 GLY C -170.00 -70.00 -145.09 -145.09 -145.09 . . 0 "[ ]"
47 . 1 68 GLY C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -170.00 -70.00 -141.65 -141.65 -141.65 . . 0 "[ ]"
48 . 1 69 VAL C 1 70 THR N 1 70 THR CA 1 70 THR C -160.00 -80.00 -79.92 -79.92 -79.92 0.08 1 0 "[ ]"
49 . 1 70 THR C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -160.00 -80.00 -108.67 -108.67 -108.67 . . 0 "[ ]"
50 . 1 72 MET C 1 73 LYS N 1 73 LYS CA 1 73 LYS C -90.00 -20.00 -41.68 -41.68 -41.68 . . 0 "[ ]"
51 . 1 73 LYS C 1 74 ASN N 1 74 ASN CA 1 74 ASN C 0.00 120.00 38.57 38.57 38.57 . . 0 "[ ]"
52 . 1 75 GLY C 1 76 SER N 1 76 SER CA 1 76 SER C -160.00 -80.00 -157.81 -157.81 -157.81 . . 0 "[ ]"
53 . 1 77 SER C 1 78 THR N 1 78 THR CA 1 78 THR C -90.00 -20.00 -90.51 -90.51 -90.51 0.51 1 0 "[ ]"
54 . 1 78 THR C 1 79 THR N 1 79 THR CA 1 79 THR C -90.00 -20.00 -72.77 -72.77 -72.77 . . 0 "[ ]"
55 . 1 81 ALA C 1 82 ALA N 1 82 ALA CA 1 82 ALA C -160.00 -80.00 -140.73 -140.73 -140.73 . . 0 "[ ]"
56 . 1 82 ALA C 1 83 THR N 1 83 THR CA 1 83 THR C -160.00 -80.00 -127.20 -127.20 -127.20 . . 0 "[ ]"
57 . 1 83 THR C 1 84 CYS N 1 84 CYS CA 1 84 CYS C -170.00 -70.00 -140.19 -140.19 -140.19 . . 0 "[ ]"
58 . 1 84 CYS C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -170.00 -70.00 -156.15 -156.15 -156.15 . . 0 "[ ]"
59 . 1 86 GLY C 1 87 SER N 1 87 SER CA 1 87 SER C -170.00 -70.00 -128.75 -128.75 -128.75 . . 0 "[ ]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 40
_TA_constraint_stats_list.Viol_count 5
_TA_constraint_stats_list.Viol_total 0.89
_TA_constraint_stats_list.Viol_max 0.46
_TA_constraint_stats_list.Viol_rms 0.08
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.18
_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 5 VAL N 1 5 VAL CA 1 5 VAL CB 1 5 VAL CG1 30.00 -150.00 57.01 57.01 57.01 . . 0 "[ ]"
2 . 1 19 VAL N 1 19 VAL CA 1 19 VAL CB 1 19 VAL CG1 150.00 -150.00 149.91 149.91 149.91 0.09 1 0 "[ ]"
3 . 1 23 VAL N 1 23 VAL CA 1 23 VAL CB 1 23 VAL CG1 150.00 -150.00 174.82 174.82 174.82 . . 0 "[ ]"
4 . 1 31 VAL N 1 31 VAL CA 1 31 VAL CB 1 31 VAL CG1 150.00 -150.00 166.61 166.61 166.61 . . 0 "[ ]"
5 . 1 58 VAL N 1 58 VAL CA 1 58 VAL CB 1 58 VAL CG1 150.00 -150.00 174.95 174.95 174.95 . . 0 "[ ]"
6 . 1 69 VAL N 1 69 VAL CA 1 69 VAL CB 1 69 VAL CG1 -90.00 -30.00 -50.42 -50.42 -50.42 . . 0 "[ ]"
7 . 1 71 VAL N 1 71 VAL CA 1 71 VAL CB 1 71 VAL CG1 150.00 -150.00 173.93 173.93 173.93 . . 0 "[ ]"
8 . 1 8 THR N 1 8 THR CA 1 8 THR CB 1 8 THR OG1 -90.00 -30.00 -71.84 -71.84 -71.84 . . 0 "[ ]"
9 . 1 30 THR N 1 30 THR CA 1 30 THR CB 1 30 THR OG1 -90.00 -30.00 -57.29 -57.29 -57.29 . . 0 "[ ]"
10 . 1 40 THR N 1 40 THR CA 1 40 THR CB 1 40 THR OG1 30.00 90.00 90.09 90.09 90.09 0.09 1 0 "[ ]"
11 . 1 50 THR N 1 50 THR CA 1 50 THR CB 1 50 THR OG1 30.00 90.00 39.49 39.49 39.49 . . 0 "[ ]"
12 . 1 55 THR N 1 55 THR CA 1 55 THR CB 1 55 THR OG1 30.00 90.00 36.59 36.59 36.59 . . 0 "[ ]"
13 . 1 57 THR N 1 57 THR CA 1 57 THR CB 1 57 THR OG1 -90.00 -30.00 -60.76 -60.76 -60.76 . . 0 "[ ]"
14 . 1 59 THR N 1 59 THR CA 1 59 THR CB 1 59 THR OG1 30.00 90.00 35.55 35.55 35.55 . . 0 "[ ]"
15 . 1 66 THR N 1 66 THR CA 1 66 THR CB 1 66 THR OG1 -90.00 -30.00 -58.42 -58.42 -58.42 . . 0 "[ ]"
16 . 1 70 THR N 1 70 THR CA 1 70 THR CB 1 70 THR OG1 -90.00 -30.00 -74.23 -74.23 -74.23 . . 0 "[ ]"
17 . 1 83 THR N 1 83 THR CA 1 83 THR CB 1 83 THR OG1 30.00 90.00 29.54 29.54 29.54 0.46 1 0 "[ ]"
18 . 1 41 ILE N 1 41 ILE CA 1 41 ILE CB 1 41 ILE CG1 -90.00 -30.00 -72.42 -72.42 -72.42 . . 0 "[ ]"
19 . 1 3 CYS N 1 3 CYS CA 1 3 CYS CB 1 3 CYS SG 30.00 90.00 37.26 37.26 37.26 . . 0 "[ ]"
20 . 1 13 TRP N 1 13 TRP CA 1 13 TRP CB 1 13 TRP CG 30.00 90.00 41.17 41.17 41.17 . . 0 "[ ]"
21 . 1 17 PHE N 1 17 PHE CA 1 17 PHE CB 1 17 PHE CG 30.00 90.00 44.46 44.46 44.46 . . 0 "[ ]"
22 . 1 18 ASN N 1 18 ASN CA 1 18 ASN CB 1 18 ASN CG 150.00 -30.00 -68.52 -68.52 -68.52 . . 0 "[ ]"
23 . 1 21 TYR N 1 21 TYR CA 1 21 TYR CB 1 21 TYR CG -90.00 -30.00 -79.90 -79.90 -79.90 . . 0 "[ ]"
24 . 1 29 TRP N 1 29 TRP CA 1 29 TRP CB 1 29 TRP CG 30.00 90.00 49.17 49.17 49.17 . . 0 "[ ]"
25 . 1 36 ASN N 1 36 ASN CA 1 36 ASN CB 1 36 ASN CG -90.00 -30.00 -29.83 -29.83 -29.83 0.17 1 0 "[ ]"
26 . 1 38 SER N 1 38 SER CA 1 38 SER CB 1 38 SER OG -90.00 90.00 -46.41 -46.41 -46.41 . . 0 "[ ]"
27 . 1 45 TRP N 1 45 TRP CA 1 45 TRP CB 1 45 TRP CG 30.00 90.00 49.74 49.74 49.74 . . 0 "[ ]"
28 . 1 48 ASN N 1 48 ASN CA 1 48 ASN CB 1 48 ASN CG -90.00 -30.00 -69.75 -69.75 -69.75 . . 0 "[ ]"
29 . 1 65 ASN N 1 65 ASN CA 1 65 ASN CB 1 65 ASN CG -90.00 -30.00 -79.72 -79.72 -79.72 . . 0 "[ ]"
30 . 1 67 PHE N 1 67 PHE CA 1 67 PHE CB 1 67 PHE CG 30.00 90.00 73.68 73.68 73.68 . . 0 "[ ]"
31 . 1 74 ASN N 1 74 ASN CA 1 74 ASN CB 1 74 ASN CG -90.00 -30.00 -78.20 -78.20 -78.20 . . 0 "[ ]"
32 . 1 84 CYS N 1 84 CYS CA 1 84 CYS CB 1 84 CYS SG 150.00 -150.00 -158.14 -158.14 -158.14 . . 0 "[ ]"
33 . 1 9 ARG N 1 9 ARG CA 1 9 ARG CB 1 9 ARG CG -90.00 -30.00 -74.57 -74.57 -74.57 . . 0 "[ ]"
34 . 1 11 GLU N 1 11 GLU CA 1 11 GLU CB 1 11 GLU CG -90.00 -30.00 -46.40 -46.40 -46.40 . . 0 "[ ]"
35 . 1 33 LEU N 1 33 LEU CA 1 33 LEU CB 1 33 LEU CG -90.00 -30.00 -85.61 -85.61 -85.61 . . 0 "[ ]"
36 . 1 35 LEU N 1 35 LEU CA 1 35 LEU CB 1 35 LEU CG -90.00 -30.00 -80.90 -80.90 -80.90 . . 0 "[ ]"
37 . 1 39 GLN N 1 39 GLN CA 1 39 GLN CB 1 39 GLN CG -90.00 -30.00 -82.38 -82.38 -82.38 . . 0 "[ ]"
38 . 1 56 ARG N 1 56 ARG CA 1 56 ARG CB 1 56 ARG CG -90.00 -30.00 -45.59 -45.59 -45.59 . . 0 "[ ]"
39 . 1 72 MET N 1 72 MET CA 1 72 MET CB 1 72 MET CG -90.00 90.00 -90.08 -90.08 -90.08 0.08 1 0 "[ ]"
40 . 1 73 LYS N 1 73 LYS CA 1 73 LYS CB 1 73 LYS CG -90.00 90.00 -74.04 -74.04 -74.04 . . 0 "[ ]"
stop_
save_
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