NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
376779 |
1fr0   |
4857 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1fr0
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 83
_TA_constraint_stats_list.Viol_count 121
_TA_constraint_stats_list.Viol_total 1626.55
_TA_constraint_stats_list.Viol_max 1.28
_TA_constraint_stats_list.Viol_rms 0.12
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.45
_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 10 ALA C 1 11 LEU N 1 11 LEU CA 1 11 LEU C -100.00 -20.00 -96.47 -100.81 -81.27 0.81 5 0 "[ . 1 . 2 . 3]"
2 . 1 12 LEU C 1 13 ASP N 1 13 ASP CA 1 13 ASP C -160.00 -80.00 -88.31 -80.06 -81.72 0.46 17 0 "[ . 1 . 2 . 3]"
3 . 1 15 PRO C 1 16 MET N 1 16 MET CA 1 16 MET C -80.00 -40.00 -60.86 -75.47 -51.94 . . 0 "[ . 1 . 2 . 3]"
4 . 1 16 MET C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -80.00 -40.00 -59.93 -69.87 -47.24 . . 0 "[ . 1 . 2 . 3]"
5 . 1 17 LEU C 1 18 GLU N 1 18 GLU CA 1 18 GLU C -80.00 -40.00 -56.30 -64.43 -45.73 . . 0 "[ . 1 . 2 . 3]"
6 . 1 18 GLU C 1 19 GLN N 1 19 GLN CA 1 19 GLN C -80.00 -40.00 -56.08 -61.36 -62.50 . . 0 "[ . 1 . 2 . 3]"
7 . 1 19 GLN C 1 20 TYR N 1 20 TYR CA 1 20 TYR C -80.00 -40.00 -48.55 -60.56 -43.13 . . 0 "[ . 1 . 2 . 3]"
8 . 1 20 TYR C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -80.00 -40.00 -64.39 -80.15 -48.98 0.15 15 0 "[ . 1 . 2 . 3]"
9 . 1 21 LEU C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -80.00 -40.00 -76.71 -81.00 -64.49 1.00 20 0 "[ . 1 . 2 . 3]"
10 . 1 23 LEU C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -160.00 -80.00 -112.97 -97.35 -101.06 . . 0 "[ . 1 . 2 . 3]"
11 . 1 26 PRO C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -80.00 -40.00 -66.80 -66.39 -67.71 . . 0 "[ . 1 . 2 . 3]"
12 . 1 27 LYS C 1 28 LEU N 1 28 LEU CA 1 28 LEU C -80.00 -40.00 -68.78 -72.21 -72.27 0.70 13 0 "[ . 1 . 2 . 3]"
13 . 1 29 ILE C 1 30 THR N 1 30 THR CA 1 30 THR C -80.00 -40.00 -70.63 -71.56 -72.79 . . 0 "[ . 1 . 2 . 3]"
14 . 1 30 THR C 1 31 ASP N 1 31 ASP CA 1 31 ASP C -80.00 -40.00 -64.48 -65.93 -68.47 . . 0 "[ . 1 . 2 . 3]"
15 . 1 32 GLY C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -80.00 -40.00 -64.26 -78.01 -52.44 . . 0 "[ . 1 . 2 . 3]"
16 . 1 33 LEU C 1 34 ALA N 1 34 ALA CA 1 34 ALA C -80.00 -40.00 -58.04 -74.16 -40.57 . . 0 "[ . 1 . 2 . 3]"
17 . 1 34 ALA C 1 35 VAL N 1 35 VAL CA 1 35 VAL C -80.00 -40.00 -59.85 -77.23 -51.66 . . 0 "[ . 1 . 2 . 3]"
18 . 1 35 VAL C 1 36 PHE N 1 36 PHE CA 1 36 PHE C -80.00 -40.00 -66.28 -76.23 -49.95 . . 0 "[ . 1 . 2 . 3]"
19 . 1 36 PHE C 1 37 GLU N 1 37 GLU CA 1 37 GLU C -80.00 -40.00 -66.36 -79.45 -47.86 . . 0 "[ . 1 . 2 . 3]"
20 . 1 38 LYS C 1 39 MET N 1 39 MET CA 1 39 MET C -100.00 -20.00 -93.10 -99.04 -99.75 0.17 26 0 "[ . 1 . 2 . 3]"
21 . 1 41 PRO C 1 42 GLY N 1 42 GLY CA 1 42 GLY C -100.00 -20.00 -70.45 -66.38 -67.37 . . 0 "[ . 1 . 2 . 3]"
22 . 1 42 GLY C 1 43 TYR N 1 43 TYR CA 1 43 TYR C -80.00 -40.00 -66.82 -74.57 -57.02 . . 0 "[ . 1 . 2 . 3]"
23 . 1 43 TYR C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -80.00 -40.00 -55.42 -49.26 -49.94 . . 0 "[ . 1 . 2 . 3]"
24 . 1 44 VAL C 1 45 SER N 1 45 SER CA 1 45 SER C -80.00 -40.00 -55.99 -67.20 -43.87 . . 0 "[ . 1 . 2 . 3]"
25 . 1 45 SER C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -80.00 -40.00 -58.62 -62.83 -64.48 . . 0 "[ . 1 . 2 . 3]"
26 . 1 46 VAL C 1 47 LEU N 1 47 LEU CA 1 47 LEU C -80.00 -40.00 -58.80 -51.41 -53.52 . . 0 "[ . 1 . 2 . 3]"
27 . 1 47 LEU C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -80.00 -40.00 -59.76 -62.00 -64.16 . . 0 "[ . 1 . 2 . 3]"
28 . 1 48 GLU C 1 49 SER N 1 49 SER CA 1 49 SER C -80.00 -40.00 -54.22 -48.72 -51.93 . . 0 "[ . 1 . 2 . 3]"
29 . 1 49 SER C 1 50 ASN N 1 50 ASN CA 1 50 ASN C -80.00 -40.00 -68.72 -67.95 -68.94 . . 0 "[ . 1 . 2 . 3]"
30 . 1 50 ASN C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -80.00 -40.00 -54.45 -69.59 -45.22 . . 0 "[ . 1 . 2 . 3]"
31 . 1 51 LEU C 1 52 THR N 1 52 THR CA 1 52 THR C -80.00 -40.00 -67.57 -60.61 -61.89 . . 0 "[ . 1 . 2 . 3]"
32 . 1 54 GLN C 1 55 ASP N 1 55 ASP CA 1 55 ASP C -160.00 -80.00 -89.94 -104.24 -80.70 . . 0 "[ . 1 . 2 . 3]"
33 . 1 55 ASP C 1 56 LYS N 1 56 LYS CA 1 56 LYS C -80.00 -40.00 -54.71 -53.37 -56.84 . . 0 "[ . 1 . 2 . 3]"
34 . 1 57 LYS C 1 58 GLY N 1 58 GLY CA 1 58 GLY C -80.00 -40.00 -58.09 -56.74 -58.81 . . 0 "[ . 1 . 2 . 3]"
35 . 1 58 GLY C 1 59 ILE N 1 59 ILE CA 1 59 ILE C -80.00 -40.00 -57.89 -75.20 -41.39 . . 0 "[ . 1 . 2 . 3]"
36 . 1 59 ILE C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -80.00 -40.00 -60.61 -69.02 -48.12 . . 0 "[ . 1 . 2 . 3]"
37 . 1 60 VAL C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -80.00 -40.00 -61.16 -80.24 -41.81 0.24 2 0 "[ . 1 . 2 . 3]"
38 . 1 61 GLU C 1 62 GLU N 1 62 GLU CA 1 62 GLU C -80.00 -40.00 -62.35 -74.14 -41.08 . . 0 "[ . 1 . 2 . 3]"
39 . 1 62 GLU C 1 63 GLY N 1 63 GLY CA 1 63 GLY C -80.00 -40.00 -72.28 -79.29 -58.43 . . 0 "[ . 1 . 2 . 3]"
40 . 1 63 GLY C 1 64 HIS N 1 64 HIS CA 1 64 HIS C -80.00 -40.00 -67.86 -67.72 -69.18 . . 0 "[ . 1 . 2 . 3]"
41 . 1 64 HIS C 1 65 LYS N 1 65 LYS CA 1 65 LYS C -80.00 -40.00 -72.65 -80.42 -53.42 0.42 28 0 "[ . 1 . 2 . 3]"
42 . 1 65 LYS C 1 66 ILE N 1 66 ILE CA 1 66 ILE C -80.00 -40.00 -73.15 -72.12 -74.14 0.66 13 0 "[ . 1 . 2 . 3]"
43 . 1 67 LYS C 1 68 GLY N 1 68 GLY CA 1 68 GLY C -100.00 -20.00 -63.74 -59.06 -61.86 . . 0 "[ . 1 . 2 . 3]"
44 . 1 68 GLY C 1 69 ALA N 1 69 ALA CA 1 69 ALA C -80.00 -40.00 -63.83 -79.98 -43.21 . . 0 "[ . 1 . 2 . 3]"
45 . 1 69 ALA C 1 70 ALA N 1 70 ALA CA 1 70 ALA C -80.00 -40.00 -58.95 -47.48 -49.55 . . 0 "[ . 1 . 2 . 3]"
46 . 1 70 ALA C 1 71 GLY N 1 71 GLY CA 1 71 GLY C -80.00 -40.00 -56.30 -68.47 -46.01 . . 0 "[ . 1 . 2 . 3]"
47 . 1 71 GLY C 1 72 SER N 1 72 SER CA 1 72 SER C -80.00 -40.00 -71.55 -74.01 -63.19 . . 0 "[ . 1 . 2 . 3]"
48 . 1 72 SER C 1 73 VAL N 1 73 VAL CA 1 73 VAL C -160.00 -80.00 -83.24 -81.76 -82.37 0.88 10 0 "[ . 1 . 2 . 3]"
49 . 1 75 LEU C 1 76 ARG N 1 76 ARG CA 1 76 ARG C -80.00 -40.00 -67.09 -69.17 -70.32 . . 0 "[ . 1 . 2 . 3]"
50 . 1 77 HIS C 1 78 LEU N 1 78 LEU CA 1 78 LEU C -80.00 -40.00 -67.20 -71.20 -73.18 . . 0 "[ . 1 . 2 . 3]"
51 . 1 79 GLN C 1 80 GLN N 1 80 GLN CA 1 80 GLN C -80.00 -40.00 -65.95 -75.89 -78.42 . . 0 "[ . 1 . 2 . 3]"
52 . 1 81 LEU C 1 82 GLY N 1 82 GLY CA 1 82 GLY C -80.00 -40.00 -60.97 -56.97 -59.78 . . 0 "[ . 1 . 2 . 3]"
53 . 1 82 GLY C 1 83 GLN N 1 83 GLN CA 1 83 GLN C -80.00 -40.00 -44.78 -42.92 -43.19 . . 0 "[ . 1 . 2 . 3]"
54 . 1 84 GLN C 1 85 ILE N 1 85 ILE CA 1 85 ILE C -80.00 -40.00 -63.15 -73.09 -50.24 . . 0 "[ . 1 . 2 . 3]"
55 . 1 86 GLN C 1 87 SER N 1 87 SER CA 1 87 SER C -160.00 -80.00 -123.03 -121.52 -123.68 . . 0 "[ . 1 . 2 . 3]"
56 . 1 88 PRO C 1 89 ASP N 1 89 ASP CA 1 89 ASP C -160.00 -80.00 -130.77 -137.79 -138.68 0.56 22 0 "[ . 1 . 2 . 3]"
57 . 1 89 ASP C 1 90 LEU N 1 90 LEU CA 1 90 LEU C -80.00 -40.00 -68.08 -78.97 -60.11 . . 0 "[ . 1 . 2 . 3]"
58 . 1 91 PRO C 1 92 ALA N 1 92 ALA CA 1 92 ALA C -100.00 -20.00 -100.44 -97.82 -99.62 1.24 13 0 "[ . 1 . 2 . 3]"
59 . 1 92 ALA C 1 93 TRP N 1 93 TRP CA 1 93 TRP C -80.00 -40.00 -73.86 -80.56 -64.46 0.56 16 0 "[ . 1 . 2 . 3]"
60 . 1 93 TRP C 1 94 GLU N 1 94 GLU CA 1 94 GLU C -80.00 -40.00 -66.53 -59.35 -60.21 . . 0 "[ . 1 . 2 . 3]"
61 . 1 95 ASP C 1 96 ASN N 1 96 ASN CA 1 96 ASN C -160.00 -80.00 -107.36 -117.60 -90.61 . . 0 "[ . 1 . 2 . 3]"
62 . 1 96 ASN C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -80.00 -40.00 -46.16 -42.55 -43.31 . . 0 "[ . 1 . 2 . 3]"
63 . 1 97 VAL C 1 98 GLY N 1 98 GLY CA 1 98 GLY C -80.00 -40.00 -47.58 -43.67 -43.84 . . 0 "[ . 1 . 2 . 3]"
64 . 1 98 GLY C 1 99 GLU N 1 99 GLU CA 1 99 GLU C -80.00 -40.00 -67.28 -70.29 -70.64 . . 0 "[ . 1 . 2 . 3]"
65 . 1 99 GLU C 1 100 TRP N 1 100 TRP CA 1 100 TRP C -80.00 -40.00 -60.41 -74.57 -43.28 . . 0 "[ . 1 . 2 . 3]"
66 . 1 100 TRP C 1 101 ILE N 1 101 ILE CA 1 101 ILE C -80.00 -40.00 -69.54 -79.67 -59.39 . . 0 "[ . 1 . 2 . 3]"
67 . 1 101 ILE C 1 102 GLU N 1 102 GLU CA 1 102 GLU C -80.00 -40.00 -59.28 -73.28 -49.35 . . 0 "[ . 1 . 2 . 3]"
68 . 1 102 GLU C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -80.00 -40.00 -59.83 -59.86 -60.16 . . 0 "[ . 1 . 2 . 3]"
69 . 1 103 GLU C 1 104 MET N 1 104 MET CA 1 104 MET C -80.00 -40.00 -54.30 -77.87 -39.95 0.05 24 0 "[ . 1 . 2 . 3]"
70 . 1 104 MET C 1 105 LYS N 1 105 LYS CA 1 105 LYS C -80.00 -40.00 -53.91 -61.11 -61.54 . . 0 "[ . 1 . 2 . 3]"
71 . 1 105 LYS C 1 106 GLU N 1 106 GLU CA 1 106 GLU C -80.00 -40.00 -80.62 -80.39 -80.55 1.28 15 0 "[ . 1 . 2 . 3]"
72 . 1 107 GLU C 1 108 TRP N 1 108 TRP CA 1 108 TRP C -80.00 -40.00 -50.39 -56.27 -58.65 . . 0 "[ . 1 . 2 . 3]"
73 . 1 108 TRP C 1 109 ARG N 1 109 ARG CA 1 109 ARG C -80.00 -40.00 -49.47 -50.97 -51.67 . . 0 "[ . 1 . 2 . 3]"
74 . 1 109 ARG C 1 110 HIS N 1 110 HIS CA 1 110 HIS C -80.00 -40.00 -48.66 -60.84 -41.83 . . 0 "[ . 1 . 2 . 3]"
75 . 1 110 HIS C 1 111 ASP N 1 111 ASP CA 1 111 ASP C -80.00 -40.00 -51.31 -50.07 -51.07 . . 0 "[ . 1 . 2 . 3]"
76 . 1 113 GLU C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -80.00 -40.00 -61.78 -64.81 -67.73 . . 0 "[ . 1 . 2 . 3]"
77 . 1 114 VAL C 1 115 LEU N 1 115 LEU CA 1 115 LEU C -80.00 -40.00 -49.36 -46.83 -48.86 . . 0 "[ . 1 . 2 . 3]"
78 . 1 115 LEU C 1 116 LYS N 1 116 LYS CA 1 116 LYS C -80.00 -40.00 -56.87 -63.41 -64.49 . . 0 "[ . 1 . 2 . 3]"
79 . 1 116 LYS C 1 117 ALA N 1 117 ALA CA 1 117 ALA C -80.00 -40.00 -59.17 -70.56 -49.39 . . 0 "[ . 1 . 2 . 3]"
80 . 1 117 ALA C 1 118 TRP N 1 118 TRP CA 1 118 TRP C -80.00 -40.00 -58.90 -73.89 -44.22 . . 0 "[ . 1 . 2 . 3]"
81 . 1 118 TRP C 1 119 VAL N 1 119 VAL CA 1 119 VAL C -80.00 -40.00 -65.52 -78.27 -53.05 . . 0 "[ . 1 . 2 . 3]"
82 . 1 119 VAL C 1 120 ALA N 1 120 ALA CA 1 120 ALA C -80.00 -40.00 -72.53 -80.28 -50.45 0.28 3 0 "[ . 1 . 2 . 3]"
83 . 1 121 LYS C 1 122 ALA N 1 122 ALA CA 1 122 ALA C -80.00 -40.00 -62.88 -65.60 -67.39 0.25 21 0 "[ . 1 . 2 . 3]"
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