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 |
|
|
468596 |
1a5e   |
4086 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1a5e
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 67
_TA_constraint_stats_list.Viol_count 29
_TA_constraint_stats_list.Viol_total 6750.35
_TA_constraint_stats_list.Viol_max 27.73
_TA_constraint_stats_list.Viol_rms 2.54
_TA_constraint_stats_list.Viol_average_all_restraints 0.31
_TA_constraint_stats_list.Viol_average_violations_only 12.93
_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 71 ASN C 1 72 CYS N 1 72 CYS CA 1 72 CYS C -170.00 -70.00 -51.05 -47.00 -47.63 27.73 15 17 "[*** ***-******+***]"
2 . 1 72 CYS C 1 73 ALA N 1 73 ALA CA 1 73 ALA C -170.00 -70.00 -136.61 -164.07 -119.01 . . 0 "[ . 1 . ]"
3 . 1 73 ALA C 1 74 ASP N 1 74 ASP CA 1 74 ASP C -170.00 -70.00 -106.13 -91.60 -98.59 . . 0 "[ . 1 . ]"
4 . 1 104 LEU C 1 105 ASP N 1 105 ASP CA 1 105 ASP C -170.00 -70.00 -129.42 -104.65 -112.63 5.34 4 1 "[ +. 1 . ]"
5 . 1 105 ASP C 1 106 VAL N 1 106 VAL CA 1 106 VAL C -170.00 -70.00 -107.78 -114.99 -117.40 . . 0 "[ . 1 . ]"
6 . 1 106 VAL C 1 107 ARG N 1 107 ARG CA 1 107 ARG C -170.00 -70.00 -134.01 -147.37 -122.83 . . 0 "[ . 1 . ]"
7 . 1 16 LEU C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -90.00 -30.00 -69.27 -83.90 -43.89 . . 0 "[ . 1 . ]"
8 . 1 17 ALA C 1 18 THR N 1 18 THR CA 1 18 THR C -90.00 -30.00 -57.01 -75.25 -40.57 . . 0 "[ . 1 . ]"
9 . 1 18 THR C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -90.00 -30.00 -56.32 -70.79 -45.74 . . 0 "[ . 1 . ]"
10 . 1 19 ALA C 1 20 ALA N 1 20 ALA CA 1 20 ALA C -90.00 -30.00 -55.23 -67.08 -46.59 . . 0 "[ . 1 . ]"
11 . 1 20 ALA C 1 21 ALA N 1 21 ALA CA 1 21 ALA C -90.00 -30.00 -60.64 -77.33 -46.46 . . 0 "[ . 1 . ]"
12 . 1 24 ARG C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -90.00 -30.00 -61.37 -60.59 -71.43 . . 0 "[ . 1 . ]"
13 . 1 25 VAL C 1 26 GLU N 1 26 GLU CA 1 26 GLU C -90.00 -30.00 -52.19 -73.27 -39.73 . . 0 "[ . 1 . ]"
14 . 1 26 GLU C 1 27 GLU N 1 27 GLU CA 1 27 GLU C -90.00 -30.00 -65.06 -59.13 -61.07 . . 0 "[ . 1 . ]"
15 . 1 27 GLU C 1 28 VAL N 1 28 VAL CA 1 28 VAL C -90.00 -30.00 -70.74 -66.02 -68.25 . . 0 "[ . 1 . ]"
16 . 1 28 VAL C 1 29 ARG N 1 29 ARG CA 1 29 ARG C -90.00 -30.00 -47.36 -55.21 -36.95 . . 0 "[ . 1 . ]"
17 . 1 29 ARG C 1 30 ALA N 1 30 ALA CA 1 30 ALA C -90.00 -30.00 -75.67 -75.25 -76.60 . . 0 "[ . 1 . ]"
18 . 1 30 ALA C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -90.00 -30.00 -57.75 -68.34 -45.00 . . 0 "[ . 1 . ]"
19 . 1 31 LEU C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -90.00 -30.00 -48.79 -67.92 -41.51 . . 0 "[ . 1 . ]"
20 . 1 32 LEU C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -90.00 -30.00 -70.38 -72.08 -74.44 . . 0 "[ . 1 . ]"
21 . 1 56 SER C 1 57 ALA N 1 57 ALA CA 1 57 ALA C -90.00 -30.00 -52.18 -61.68 -38.33 . . 0 "[ . 1 . ]"
22 . 1 57 ALA C 1 58 ARG N 1 58 ARG CA 1 58 ARG C -90.00 -30.00 -54.28 -52.15 -52.47 . . 0 "[ . 1 . ]"
23 . 1 58 ARG C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -90.00 -30.00 -58.51 -74.85 -45.52 . . 0 "[ . 1 . ]"
24 . 1 59 VAL C 1 60 ALA N 1 60 ALA CA 1 60 ALA C -90.00 -30.00 -48.96 -62.79 -35.55 . . 0 "[ . 1 . ]"
25 . 1 60 ALA C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -90.00 -30.00 -50.04 -54.20 -57.50 . . 0 "[ . 1 . ]"
26 . 1 61 GLU C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -90.00 -30.00 -65.58 -49.62 -51.36 0.05 13 0 "[ . 1 . ]"
27 . 1 62 LEU C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -90.00 -30.00 -62.48 -60.95 -63.70 . . 0 "[ . 1 . ]"
28 . 1 63 LEU C 1 64 LEU N 1 64 LEU CA 1 64 LEU C -90.00 -30.00 -54.88 -50.96 -59.19 . . 0 "[ . 1 . ]"
29 . 1 64 LEU C 1 65 LEU N 1 65 LEU CA 1 65 LEU C -90.00 -30.00 -55.02 -68.78 -49.18 . . 0 "[ . 1 . ]"
30 . 1 65 LEU C 1 66 HIS N 1 66 HIS CA 1 66 HIS C -90.00 -30.00 -83.70 -79.19 -80.79 3.36 5 0 "[ . 1 . ]"
31 . 1 82 VAL C 1 83 HIS N 1 83 HIS CA 1 83 HIS C -90.00 -30.00 -69.64 -71.72 -72.78 . . 0 "[ . 1 . ]"
32 . 1 83 HIS C 1 84 ASP N 1 84 ASP CA 1 84 ASP C -90.00 -30.00 -51.12 -61.07 -42.54 . . 0 "[ . 1 . ]"
33 . 1 84 ASP C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -90.00 -30.00 -57.85 -62.19 -63.35 . . 0 "[ . 1 . ]"
34 . 1 85 ALA C 1 86 ALA N 1 86 ALA CA 1 86 ALA C -90.00 -30.00 -57.94 -54.99 -56.59 . . 0 "[ . 1 . ]"
35 . 1 86 ALA C 1 87 ARG N 1 87 ARG CA 1 87 ARG C -90.00 -30.00 -49.36 -46.50 -47.66 . . 0 "[ . 1 . ]"
36 . 1 91 LEU C 1 92 ASP N 1 92 ASP CA 1 92 ASP C -90.00 -30.00 -48.13 -50.67 -52.26 . . 0 "[ . 1 . ]"
37 . 1 92 ASP C 1 93 THR N 1 93 THR CA 1 93 THR C -90.00 -30.00 -62.31 -54.08 -55.89 . . 0 "[ . 1 . ]"
38 . 1 93 THR C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -90.00 -30.00 -58.65 -54.89 -56.80 . . 0 "[ . 1 . ]"
39 . 1 94 LEU C 1 95 VAL N 1 95 VAL CA 1 95 VAL C -90.00 -30.00 -52.34 -72.92 -38.21 . . 0 "[ . 1 . ]"
40 . 1 95 VAL C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -90.00 -30.00 -58.00 -67.02 -49.25 . . 0 "[ . 1 . ]"
41 . 1 96 VAL C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -90.00 -30.00 -52.34 -63.38 -44.35 . . 0 "[ . 1 . ]"
42 . 1 97 LEU C 1 98 HIS N 1 98 HIS CA 1 98 HIS C -90.00 -30.00 -68.94 -56.72 -58.12 . . 0 "[ . 1 . ]"
43 . 1 98 HIS C 1 99 ARG N 1 99 ARG CA 1 99 ARG C -90.00 -30.00 -66.93 -80.06 -59.52 . . 0 "[ . 1 . ]"
44 . 1 114 PRO C 1 115 VAL N 1 115 VAL CA 1 115 VAL C -90.00 -30.00 -75.45 -90.56 -54.46 0.56 16 0 "[ . 1 . ]"
45 . 1 115 VAL C 1 116 ASP N 1 116 ASP CA 1 116 ASP C -90.00 -30.00 -66.15 -75.78 -52.48 . . 0 "[ . 1 . ]"
46 . 1 116 ASP C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -90.00 -30.00 -63.51 -81.07 -45.57 . . 0 "[ . 1 . ]"
47 . 1 117 LEU C 1 118 ALA N 1 118 ALA CA 1 118 ALA C -90.00 -30.00 -62.07 -83.19 -47.22 . . 0 "[ . 1 . ]"
48 . 1 118 ALA C 1 119 GLU N 1 119 GLU CA 1 119 GLU C -90.00 -30.00 -59.33 -52.73 -55.17 . . 0 "[ . 1 . ]"
49 . 1 119 GLU C 1 120 GLU N 1 120 GLU CA 1 120 GLU C -90.00 -30.00 -75.02 -86.69 -55.18 . . 0 "[ . 1 . ]"
50 . 1 125 ASP C 1 126 VAL N 1 126 VAL CA 1 126 VAL C -90.00 -30.00 -80.72 -86.90 -74.14 . . 0 "[ . 1 . ]"
51 . 1 126 VAL C 1 127 ALA N 1 127 ALA CA 1 127 ALA C -90.00 -30.00 -57.37 -63.27 -64.79 . . 0 "[ . 1 . ]"
52 . 1 127 ALA C 1 128 ARG N 1 128 ARG CA 1 128 ARG C -90.00 -30.00 -62.91 -82.57 -47.02 . . 0 "[ . 1 . ]"
53 . 1 128 ARG C 1 129 TYR N 1 129 TYR CA 1 129 TYR C -90.00 -30.00 -57.02 -73.11 -47.51 . . 0 "[ . 1 . ]"
54 . 1 129 TYR C 1 130 LEU N 1 130 LEU CA 1 130 LEU C -90.00 -30.00 -62.92 -65.57 -68.28 . . 0 "[ . 1 . ]"
55 . 1 130 LEU C 1 131 ARG N 1 131 ARG CA 1 131 ARG C -90.00 -30.00 -57.92 -88.21 -45.28 . . 0 "[ . 1 . ]"
56 . 1 131 ARG C 1 132 ALA N 1 132 ALA CA 1 132 ALA C -90.00 -30.00 -79.76 -90.86 -60.98 0.86 9 0 "[ . 1 . ]"
57 . 1 132 ALA C 1 133 ALA N 1 133 ALA CA 1 133 ALA C -90.00 -30.00 -83.67 -90.93 -68.90 0.93 18 0 "[ . 1 . ]"
58 . 1 25 VAL N 1 25 VAL CA 1 25 VAL CB 1 25 VAL CG1 150.00 -150.00 175.83 158.38 -170.63 . . 0 "[ . 1 . ]"
59 . 1 28 VAL N 1 28 VAL CA 1 28 VAL CB 1 28 VAL CG1 150.00 -150.00 -170.50 168.79 -160.11 . . 0 "[ . 1 . ]"
60 . 1 51 VAL N 1 51 VAL CA 1 51 VAL CB 1 51 VAL CG1 30.00 90.00 65.69 56.69 72.95 . . 0 "[ . 1 . ]"
61 . 1 59 VAL N 1 59 VAL CA 1 59 VAL CB 1 59 VAL CG1 150.00 -150.00 -177.40 163.52 -160.44 . . 0 "[ . 1 . ]"
62 . 1 82 VAL N 1 82 VAL CA 1 82 VAL CB 1 82 VAL CG1 150.00 -150.00 177.86 171.92 167.35 . . 0 "[ . 1 . ]"
63 . 1 95 VAL N 1 95 VAL CA 1 95 VAL CB 1 95 VAL CG1 150.00 -150.00 177.67 169.67 166.40 . . 0 "[ . 1 . ]"
64 . 1 96 VAL N 1 96 VAL CA 1 96 VAL CB 1 96 VAL CG1 150.00 -150.00 -175.69 -177.77 -179.54 . . 0 "[ . 1 . ]"
65 . 1 106 VAL N 1 106 VAL CA 1 106 VAL CB 1 106 VAL CG1 30.00 90.00 78.11 81.61 78.24 . . 0 "[ . 1 . ]"
66 . 1 115 VAL N 1 115 VAL CA 1 115 VAL CB 1 115 VAL CG1 30.00 90.00 67.90 51.96 77.93 . . 0 "[ . 1 . ]"
67 . 1 126 VAL N 1 126 VAL CA 1 126 VAL CB 1 126 VAL CG1 150.00 -150.00 -160.73 -172.64 -150.97 . . 0 "[ . 1 . ]"
stop_
save_
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