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 | stage | program | type | subtype | subsubtype |
|
|
483892 |
2ezh   |
4090 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2ezh
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 102
_TA_constraint_stats_list.Viol_count 2
_TA_constraint_stats_list.Viol_total 1.80
_TA_constraint_stats_list.Viol_max 1.58
_TA_constraint_stats_list.Viol_rms 0.16
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.90
_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 6 SER C 1 7 GLU N 1 7 GLU CA 1 7 GLU C -175.00 -5.00 -126.17 -126.17 -126.17 . . 0 "[ ]"
2 . 1 7 GLU C 1 8 PHE N 1 8 PHE CA 1 8 PHE C -175.00 -5.00 -142.37 -142.37 -142.37 . . 0 "[ ]"
3 . 1 8 PHE C 1 9 ASP N 1 9 ASP CA 1 9 ASP C -88.00 -48.00 -46.42 -46.42 -46.42 1.58 1 0 "[ ]"
4 . 1 9 ASP C 1 10 GLU N 1 10 GLU CA 1 10 GLU C -74.00 -34.00 -58.20 -58.20 -58.20 . . 0 "[ ]"
5 . 1 10 GLU C 1 11 ASP N 1 11 ASP CA 1 11 ASP C -83.00 -43.00 -59.97 -59.97 -59.97 . . 0 "[ ]"
6 . 1 11 ASP C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -95.00 -55.00 -74.35 -74.35 -74.35 . . 0 "[ ]"
7 . 1 12 ALA C 1 13 TRP N 1 13 TRP CA 1 13 TRP C -78.00 -38.00 -59.96 -59.96 -59.96 . . 0 "[ ]"
8 . 1 13 TRP C 1 14 GLN N 1 14 GLN CA 1 14 GLN C -79.00 -39.00 -60.04 -60.04 -60.04 . . 0 "[ ]"
9 . 1 14 GLN C 1 15 PHE N 1 15 PHE CA 1 15 PHE C -82.00 -42.00 -59.95 -59.95 -59.95 . . 0 "[ ]"
10 . 1 15 PHE C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -82.00 -42.00 -59.97 -59.97 -59.97 . . 0 "[ ]"
11 . 1 16 LEU C 1 17 ILE N 1 17 ILE CA 1 17 ILE C -90.00 -50.00 -62.11 -62.11 -62.11 . . 0 "[ ]"
12 . 1 17 ILE C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -80.00 -40.00 -60.75 -60.75 -60.75 . . 0 "[ ]"
13 . 1 18 ALA C 1 19 ASP N 1 19 ASP CA 1 19 ASP C -112.00 -32.00 -72.12 -72.12 -72.12 . . 0 "[ ]"
14 . 1 19 ASP C 1 20 TYR N 1 20 TYR CA 1 20 TYR C -79.00 -39.00 -62.05 -62.05 -62.05 . . 0 "[ ]"
15 . 1 20 TYR C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -104.00 -64.00 -83.32 -83.32 -83.32 . . 0 "[ ]"
16 . 1 21 LEU C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -105.00 -45.00 -82.10 -82.10 -82.10 . . 0 "[ ]"
17 . 1 22 ARG C 1 23 PRO N 1 23 PRO CA 1 23 PRO C -90.00 -30.00 -59.72 -59.72 -59.72 . . 0 "[ ]"
18 . 1 23 PRO C 1 24 GLU N 1 24 GLU CA 1 24 GLU C -100.00 -40.00 -61.22 -61.22 -61.22 . . 0 "[ ]"
19 . 1 24 GLU C 1 25 LYS N 1 25 LYS CA 1 25 LYS C 30.00 90.00 55.39 55.39 55.39 . . 0 "[ ]"
20 . 1 25 LYS C 1 26 PRO N 1 26 PRO CA 1 26 PRO C -90.00 -30.00 -66.00 -66.00 -66.00 . . 0 "[ ]"
21 . 1 26 PRO C 1 27 ALA N 1 27 ALA CA 1 27 ALA C -100.00 -40.00 -64.36 -64.36 -64.36 . . 0 "[ ]"
22 . 1 27 ALA C 1 28 PHE N 1 28 PHE CA 1 28 PHE C -100.00 -40.00 -60.02 -60.02 -60.02 . . 0 "[ ]"
23 . 1 28 PHE C 1 29 ARG N 1 29 ARG CA 1 29 ARG C -100.00 -40.00 -62.16 -62.16 -62.16 . . 0 "[ ]"
24 . 1 29 ARG C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -100.00 -40.00 -71.51 -71.51 -71.51 . . 0 "[ ]"
25 . 1 30 LYS C 1 31 CYS N 1 31 CYS CA 1 31 CYS C -100.00 -40.00 -58.08 -58.08 -58.08 . . 0 "[ ]"
26 . 1 31 CYS C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -77.00 -37.00 -63.77 -63.77 -63.77 . . 0 "[ ]"
27 . 1 32 TYR C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -77.00 -37.00 -60.00 -60.00 -60.00 . . 0 "[ ]"
28 . 1 33 GLU C 1 34 ARG N 1 34 ARG CA 1 34 ARG C -80.00 -40.00 -63.14 -63.14 -63.14 . . 0 "[ ]"
29 . 1 34 ARG C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -82.00 -42.00 -60.06 -60.06 -60.06 . . 0 "[ ]"
30 . 1 35 LEU C 1 36 GLU N 1 36 GLU CA 1 36 GLU C -76.00 -36.00 -59.08 -59.08 -59.08 . . 0 "[ ]"
31 . 1 36 GLU C 1 37 LEU N 1 37 LEU CA 1 37 LEU C -80.00 -40.00 -61.41 -61.41 -61.41 . . 0 "[ ]"
32 . 1 37 LEU C 1 38 ALA N 1 38 ALA CA 1 38 ALA C -84.00 -44.00 -67.01 -67.01 -67.01 . . 0 "[ ]"
33 . 1 38 ALA C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -72.00 -32.00 -56.57 -56.57 -56.57 . . 0 "[ ]"
34 . 1 39 ALA C 1 40 ARG N 1 40 ARG CA 1 40 ARG C -86.00 -46.00 -64.85 -64.85 -64.85 . . 0 "[ ]"
35 . 1 40 ARG C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -88.00 -48.00 -62.61 -62.61 -62.61 . . 0 "[ ]"
36 . 1 41 GLU C 1 42 HIS N 1 42 HIS CA 1 42 HIS C -100.00 -40.00 -91.95 -91.95 -91.95 . . 0 "[ ]"
37 . 1 42 HIS C 1 43 GLY N 1 43 GLY CA 1 43 GLY C 35.00 95.00 70.03 70.03 70.03 . . 0 "[ ]"
38 . 1 43 GLY C 1 44 TRP N 1 44 TRP CA 1 44 TRP C -105.00 -55.00 -73.99 -73.99 -73.99 . . 0 "[ ]"
39 . 1 44 TRP C 1 45 SER N 1 45 SER CA 1 45 SER C -115.00 -75.00 -90.47 -90.47 -90.47 . . 0 "[ ]"
40 . 1 45 SER C 1 46 ILE N 1 46 ILE CA 1 46 ILE C -110.00 -70.00 -90.97 -90.97 -90.97 . . 0 "[ ]"
41 . 1 46 ILE C 1 47 PRO N 1 47 PRO CA 1 47 PRO C -90.00 -30.00 -77.31 -77.31 -77.31 . . 0 "[ ]"
42 . 1 47 PRO C 1 48 SER N 1 48 SER CA 1 48 SER C -90.00 -30.00 -60.06 -60.06 -60.06 . . 0 "[ ]"
43 . 1 48 SER C 1 49 ARG N 1 49 ARG CA 1 49 ARG C -70.00 -30.00 -53.08 -53.08 -53.08 . . 0 "[ ]"
44 . 1 49 ARG C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -78.00 -38.00 -59.26 -59.26 -59.26 . . 0 "[ ]"
45 . 1 50 ALA C 1 51 THR N 1 51 THR CA 1 51 THR C -88.00 -48.00 -66.69 -66.69 -66.69 . . 0 "[ ]"
46 . 1 51 THR C 1 52 ALA N 1 52 ALA CA 1 52 ALA C -87.00 -47.00 -61.96 -61.96 -61.96 . . 0 "[ ]"
47 . 1 52 ALA C 1 53 PHE N 1 53 PHE CA 1 53 PHE C -80.00 -40.00 -60.01 -60.01 -60.01 . . 0 "[ ]"
48 . 1 53 PHE C 1 54 ARG N 1 54 ARG CA 1 54 ARG C -80.00 -40.00 -51.70 -51.70 -51.70 . . 0 "[ ]"
49 . 1 54 ARG C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -88.00 -48.00 -65.15 -65.15 -65.15 . . 0 "[ ]"
50 . 1 55 ARG C 1 56 ILE N 1 56 ILE CA 1 56 ILE C -87.00 -47.00 -61.12 -61.12 -61.12 . . 0 "[ ]"
51 . 1 56 ILE C 1 57 GLN N 1 57 GLN CA 1 57 GLN C -95.00 -35.00 -66.60 -66.60 -66.60 . . 0 "[ ]"
52 . 1 57 GLN C 1 58 GLN N 1 58 GLN CA 1 58 GLN C -110.00 -50.00 -68.59 -68.59 -68.59 . . 0 "[ ]"
53 . 1 58 GLN C 1 59 LEU N 1 59 LEU CA 1 59 LEU C -90.00 -50.00 -61.99 -61.99 -61.99 . . 0 "[ ]"
54 . 1 60 ASP C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -110.00 -50.00 -65.36 -65.36 -65.36 . . 0 "[ ]"
55 . 1 61 GLU C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -95.00 -35.00 -60.01 -60.01 -60.01 . . 0 "[ ]"
56 . 1 62 ALA C 1 63 MET N 1 63 MET CA 1 63 MET C -90.00 -30.00 -60.00 -60.00 -60.00 . . 0 "[ ]"
57 . 1 63 MET C 1 64 VAL N 1 64 VAL CA 1 64 VAL C -90.00 -30.00 -61.61 -61.61 -61.61 . . 0 "[ ]"
58 . 1 64 VAL C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -85.00 -45.00 -69.94 -69.94 -69.94 . . 0 "[ ]"
59 . 1 65 VAL C 1 66 ALA N 1 66 ALA CA 1 66 ALA C -85.00 -45.00 -57.29 -57.29 -57.29 . . 0 "[ ]"
60 . 1 66 ALA C 1 67 CYS N 1 67 CYS CA 1 67 CYS C -100.00 -40.00 -72.38 -72.38 -72.38 . . 0 "[ ]"
61 . 1 67 CYS C 1 68 ARG N 1 68 ARG CA 1 68 ARG C -90.00 -30.00 -80.39 -80.39 -80.39 . . 0 "[ ]"
62 . 1 68 ARG C 1 69 GLU N 1 69 GLU CA 1 69 GLU C -90.00 -30.00 -48.41 -48.41 -48.41 . . 0 "[ ]"
63 . 1 69 GLU C 1 70 GLY N 1 70 GLY CA 1 70 GLY C -175.00 -5.00 -107.68 -107.68 -107.68 . . 0 "[ ]"
64 . 1 8 PHE CA 1 8 PHE CB 1 8 PHE CG 1 8 PHE CD1 65.00 115.00 113.11 113.11 113.11 . . 0 "[ ]"
65 . 1 15 PHE CA 1 15 PHE CB 1 15 PHE CG 1 15 PHE CD1 65.00 115.00 103.36 103.36 103.36 . . 0 "[ ]"
66 . 1 28 PHE CA 1 28 PHE CB 1 28 PHE CG 1 28 PHE CD1 65.00 115.00 72.42 72.42 72.42 . . 0 "[ ]"
67 . 1 53 PHE CA 1 53 PHE CB 1 53 PHE CG 1 53 PHE CD1 65.00 115.00 64.78 64.78 64.78 0.22 1 0 "[ ]"
68 . 1 20 TYR CA 1 20 TYR CB 1 20 TYR CG 1 20 TYR CD1 65.00 115.00 96.13 96.13 96.13 . . 0 "[ ]"
69 . 1 32 TYR CA 1 32 TYR CB 1 32 TYR CG 1 32 TYR CD1 65.00 115.00 94.36 94.36 94.36 . . 0 "[ ]"
70 . 1 64 VAL N 1 64 VAL CA 1 64 VAL CB 1 64 VAL CG1 160.00 -160.00 170.02 170.02 170.02 . . 0 "[ ]"
71 . 1 65 VAL N 1 65 VAL CA 1 65 VAL CB 1 65 VAL CG1 160.00 -160.00 179.06 179.06 179.06 . . 0 "[ ]"
72 . 1 17 ILE N 1 17 ILE CA 1 17 ILE CB 1 17 ILE CG1 -80.00 -40.00 -60.65 -60.65 -60.65 . . 0 "[ ]"
73 . 1 46 ILE N 1 46 ILE CA 1 46 ILE CB 1 46 ILE CG1 40.00 80.00 70.85 70.85 70.85 . . 0 "[ ]"
74 . 1 56 ILE N 1 56 ILE CA 1 56 ILE CB 1 56 ILE CG1 -80.00 -40.00 -56.80 -56.80 -56.80 . . 0 "[ ]"
75 . 1 51 THR N 1 51 THR CA 1 51 THR CB 1 51 THR OG1 -80.00 -40.00 -60.01 -60.01 -60.01 . . 0 "[ ]"
76 . 1 8 PHE N 1 8 PHE CA 1 8 PHE CB 1 8 PHE CG -80.00 -40.00 -56.57 -56.57 -56.57 . . 0 "[ ]"
77 . 1 9 ASP N 1 9 ASP CA 1 9 ASP CB 1 9 ASP CG -80.00 -40.00 -50.97 -50.97 -50.97 . . 0 "[ ]"
78 . 1 11 ASP N 1 11 ASP CA 1 11 ASP CB 1 11 ASP CG -80.00 -40.00 -68.27 -68.27 -68.27 . . 0 "[ ]"
79 . 1 13 TRP N 1 13 TRP CA 1 13 TRP CB 1 13 TRP CG 160.00 -160.00 -179.84 -179.84 -179.84 . . 0 "[ ]"
80 . 1 14 GLN N 1 14 GLN CA 1 14 GLN CB 1 14 GLN CG -80.00 -40.00 -70.02 -70.02 -70.02 . . 0 "[ ]"
81 . 1 15 PHE N 1 15 PHE CA 1 15 PHE CB 1 15 PHE CG 160.00 -160.00 -169.88 -169.88 -169.88 . . 0 "[ ]"
82 . 1 16 LEU N 1 16 LEU CA 1 16 LEU CB 1 16 LEU CG 160.00 -160.00 176.08 176.08 176.08 . . 0 "[ ]"
83 . 1 21 LEU N 1 21 LEU CA 1 21 LEU CB 1 21 LEU CG -80.00 -40.00 -65.30 -65.30 -65.30 . . 0 "[ ]"
84 . 1 22 ARG N 1 22 ARG CA 1 22 ARG CB 1 22 ARG CG -80.00 -40.00 -75.46 -75.46 -75.46 . . 0 "[ ]"
85 . 1 28 PHE N 1 28 PHE CA 1 28 PHE CB 1 28 PHE CG 160.00 -160.00 176.87 176.87 176.87 . . 0 "[ ]"
86 . 1 33 GLU N 1 33 GLU CA 1 33 GLU CB 1 33 GLU CG -80.00 -40.00 -70.01 -70.01 -70.01 . . 0 "[ ]"
87 . 1 35 LEU N 1 35 LEU CA 1 35 LEU CB 1 35 LEU CG 160.00 -160.00 -177.66 -177.66 -177.66 . . 0 "[ ]"
88 . 1 36 GLU N 1 36 GLU CA 1 36 GLU CB 1 36 GLU CG -80.00 -40.00 -64.69 -64.69 -64.69 . . 0 "[ ]"
89 . 1 42 HIS N 1 42 HIS CA 1 42 HIS CB 1 42 HIS CG -80.00 -40.00 -67.01 -67.01 -67.01 . . 0 "[ ]"
90 . 1 44 TRP N 1 44 TRP CA 1 44 TRP CB 1 44 TRP CG -80.00 -40.00 -62.87 -62.87 -62.87 . . 0 "[ ]"
91 . 1 49 ARG N 1 49 ARG CA 1 49 ARG CB 1 49 ARG CG -80.00 -40.00 -70.97 -70.97 -70.97 . . 0 "[ ]"
92 . 1 53 PHE N 1 53 PHE CA 1 53 PHE CB 1 53 PHE CG 160.00 -160.00 173.82 173.82 173.82 . . 0 "[ ]"
93 . 1 59 LEU N 1 59 LEU CA 1 59 LEU CB 1 59 LEU CG -80.00 -40.00 -58.89 -58.89 -58.89 . . 0 "[ ]"
94 . 1 63 MET N 1 63 MET CA 1 63 MET CB 1 63 MET CG 160.00 -160.00 -170.49 -170.49 -170.49 . . 0 "[ ]"
95 . 1 68 ARG N 1 68 ARG CA 1 68 ARG CB 1 68 ARG CG -80.00 -40.00 -54.72 -54.72 -54.72 . . 0 "[ ]"
96 . 1 21 LEU CA 1 21 LEU CB 1 21 LEU CG 1 21 LEU CD1 160.00 -160.00 175.57 175.57 175.57 . . 0 "[ ]"
97 . 1 59 LEU CA 1 59 LEU CB 1 59 LEU CG 1 59 LEU CD1 160.00 -160.00 -179.74 -179.74 -179.74 . . 0 "[ ]"
98 . 1 16 LEU CA 1 16 LEU CB 1 16 LEU CG 1 16 LEU CD1 40.00 80.00 63.82 63.82 63.82 . . 0 "[ ]"
99 . 1 35 LEU CA 1 35 LEU CB 1 35 LEU CG 1 35 LEU CD1 40.00 80.00 69.57 69.57 69.57 . . 0 "[ ]"
100 . 1 46 ILE CA 1 46 ILE CB 1 46 ILE CG1 1 46 ILE CD1 160.00 -160.00 -167.81 -167.81 -167.81 . . 0 "[ ]"
101 . 1 17 ILE CA 1 17 ILE CB 1 17 ILE CG1 1 17 ILE CD1 150.00 -30.00 -80.03 -80.03 -80.03 . . 0 "[ ]"
102 . 1 56 ILE CA 1 56 ILE CB 1 56 ILE CG1 1 56 ILE CD1 150.00 -30.00 -79.22 -79.22 -79.22 . . 0 "[ ]"
stop_
save_
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