NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
452281 |
2u2f   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2u2f
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 80
_TA_constraint_stats_list.Viol_count 13
_TA_constraint_stats_list.Viol_total 8.52
_TA_constraint_stats_list.Viol_max 1.58
_TA_constraint_stats_list.Viol_rms 0.30
_TA_constraint_stats_list.Viol_average_all_restraints 0.11
_TA_constraint_stats_list.Viol_average_violations_only 0.66
_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 3 LYS C 1 4 LEU N 1 4 LEU CA 1 4 LEU C -160.00 -80.00 -79.96 -79.96 -79.96 0.04 1 0 "[ ]"
2 . 1 4 LEU C 1 5 PHE N 1 5 PHE CA 1 5 PHE C -160.00 -80.00 -114.54 -114.54 -114.54 . . 0 "[ ]"
3 . 1 5 PHE C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -160.00 -80.00 -116.01 -116.01 -116.01 . . 0 "[ ]"
4 . 1 13 LEU C 1 14 ASN N 1 14 ASN CA 1 14 ASN C -160.00 -80.00 -131.30 -131.30 -131.30 . . 0 "[ ]"
5 . 1 24 SER C 1 25 PHE N 1 25 PHE CA 1 25 PHE C -160.00 -80.00 -89.05 -89.05 -89.05 . . 0 "[ ]"
6 . 1 28 LEU C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -160.00 -80.00 -79.24 -79.24 -79.24 0.76 1 0 "[ ]"
7 . 1 34 VAL C 1 35 LYS N 1 35 LYS CA 1 35 LYS C -160.00 -80.00 -160.43 -160.43 -160.43 0.43 1 0 "[ ]"
8 . 1 38 ALA C 1 39 THR N 1 39 THR CA 1 39 THR C -160.00 -80.00 -119.86 -119.86 -119.86 . . 0 "[ ]"
9 . 1 45 TYR C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -160.00 -80.00 -146.09 -146.09 -146.09 . . 0 "[ ]"
10 . 1 46 ALA C 1 47 PHE N 1 47 PHE CA 1 47 PHE C -160.00 -80.00 -141.44 -141.44 -141.44 . . 0 "[ ]"
11 . 1 48 CYS C 1 49 GLU N 1 49 GLU CA 1 49 GLU C -160.00 -80.00 -155.13 -155.13 -155.13 . . 0 "[ ]"
12 . 1 51 VAL C 1 52 ASP N 1 52 ASP CA 1 52 ASP C -160.00 -80.00 -97.95 -97.95 -97.95 . . 0 "[ ]"
13 . 1 62 GLY C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -160.00 -80.00 -147.95 -147.95 -147.95 . . 0 "[ ]"
14 . 1 67 GLN C 1 68 LEU N 1 68 LEU CA 1 68 LEU C -160.00 -80.00 -133.00 -133.00 -133.00 . . 0 "[ ]"
15 . 1 70 ASP C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -160.00 -80.00 -137.11 -137.11 -137.11 . . 0 "[ ]"
16 . 1 73 LEU C 1 74 LEU N 1 74 LEU CA 1 74 LEU C -160.00 -80.00 -85.63 -85.63 -85.63 . . 0 "[ ]"
17 . 1 74 LEU C 1 75 VAL N 1 75 VAL CA 1 75 VAL C -160.00 -80.00 -95.20 -95.20 -95.20 . . 0 "[ ]"
18 . 1 15 ASP C 1 16 ASP N 1 16 ASP CA 1 16 ASP C -90.00 -40.00 -80.27 -80.27 -80.27 . . 0 "[ ]"
19 . 1 16 ASP C 1 17 GLN N 1 17 GLN CA 1 17 GLN C -90.00 -40.00 -84.46 -84.46 -84.46 . . 0 "[ ]"
20 . 1 18 VAL C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -90.00 -40.00 -84.17 -84.17 -84.17 . . 0 "[ ]"
21 . 1 23 THR C 1 24 SER N 1 24 SER CA 1 24 SER C -90.00 -40.00 -69.63 -69.63 -69.63 . . 0 "[ ]"
22 . 1 50 TYR C 1 51 VAL N 1 51 VAL CA 1 51 VAL C -90.00 -40.00 -80.70 -80.70 -80.70 . . 0 "[ ]"
23 . 1 52 ASP C 1 53 ILE N 1 53 ILE CA 1 53 ILE C -90.00 -40.00 -90.11 -90.11 -90.11 0.11 1 0 "[ ]"
24 . 1 55 VAL C 1 56 THR N 1 56 THR CA 1 56 THR C -90.00 -40.00 -57.89 -57.89 -57.89 . . 0 "[ ]"
25 . 1 56 THR C 1 57 ASP N 1 57 ASP CA 1 57 ASP C -90.00 -40.00 -59.73 -59.73 -59.73 . . 0 "[ ]"
26 . 1 58 GLN C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -90.00 -40.00 -61.28 -61.28 -61.28 . . 0 "[ ]"
27 . 1 59 ALA C 1 60 ILE N 1 60 ILE CA 1 60 ILE C -90.00 -40.00 -73.67 -73.67 -73.67 . . 0 "[ ]"
28 . 1 60 ILE C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -90.00 -40.00 -76.21 -76.21 -76.21 . . 0 "[ ]"
29 . 1 63 LEU C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -90.00 -40.00 -43.12 -43.12 -43.12 . . 0 "[ ]"
30 . 1 76 GLN C 1 77 ARG N 1 77 ARG CA 1 77 ARG C -90.00 -40.00 -82.82 -82.82 -82.82 . . 0 "[ ]"
31 . 1 77 ARG C 1 78 ALA N 1 78 ALA CA 1 78 ALA C -90.00 -40.00 -90.19 -90.19 -90.19 0.19 1 0 "[ ]"
32 . 1 3 LYS N 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG -80.00 -40.00 -53.82 -53.82 -53.82 . . 0 "[ ]"
33 . 1 4 LEU N 1 4 LEU CA 1 4 LEU CB 1 4 LEU CG -80.00 -40.00 -61.87 -61.87 -61.87 . . 0 "[ ]"
34 . 1 5 PHE N 1 5 PHE CA 1 5 PHE CB 1 5 PHE CG 160.00 -160.00 158.42 158.42 158.42 1.58 1 0 "[ ]"
35 . 1 6 ILE N 1 6 ILE CA 1 6 ILE CB 1 6 ILE CG1 -80.00 -40.00 -72.41 -72.41 -72.41 . . 0 "[ ]"
36 . 1 9 LEU N 1 9 LEU CA 1 9 LEU CB 1 9 LEU CG -80.00 -40.00 -60.17 -60.17 -60.17 . . 0 "[ ]"
37 . 1 11 ASN N 1 11 ASN CA 1 11 ASN CB 1 11 ASN CG 40.00 80.00 56.78 56.78 56.78 . . 0 "[ ]"
38 . 1 12 TYR N 1 12 TYR CA 1 12 TYR CB 1 12 TYR CG 40.00 80.00 47.57 47.57 47.57 . . 0 "[ ]"
39 . 1 13 LEU N 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG -80.00 -40.00 -60.91 -60.91 -60.91 . . 0 "[ ]"
40 . 1 14 ASN N 1 14 ASN CA 1 14 ASN CB 1 14 ASN CG 40.00 80.00 39.07 39.07 39.07 0.93 1 0 "[ ]"
41 . 1 15 ASP N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG 160.00 -160.00 -171.96 -171.96 -171.96 . . 0 "[ ]"
42 . 1 17 GLN N 1 17 GLN CA 1 17 GLN CB 1 17 GLN CG -80.00 -40.00 -74.83 -74.83 -74.83 . . 0 "[ ]"
43 . 1 18 VAL N 1 18 VAL CA 1 18 VAL CB 1 18 VAL CG1 160.00 -160.00 178.72 178.72 178.72 . . 0 "[ ]"
44 . 1 19 LYS N 1 19 LYS CA 1 19 LYS CB 1 19 LYS CG 160.00 -160.00 171.75 171.75 171.75 . . 0 "[ ]"
45 . 1 21 LEU N 1 21 LEU CA 1 21 LEU CB 1 21 LEU CG -80.00 -40.00 -63.77 -63.77 -63.77 . . 0 "[ ]"
46 . 1 22 LEU N 1 22 LEU CA 1 22 LEU CB 1 22 LEU CG -80.00 -40.00 -60.02 -60.02 -60.02 . . 0 "[ ]"
47 . 1 25 PHE N 1 25 PHE CA 1 25 PHE CB 1 25 PHE CG -80.00 -40.00 -74.14 -74.14 -74.14 . . 0 "[ ]"
48 . 1 28 LEU N 1 28 LEU CA 1 28 LEU CB 1 28 LEU CG -80.00 -40.00 -49.09 -49.09 -49.09 . . 0 "[ ]"
49 . 1 29 LYS N 1 29 LYS CA 1 29 LYS CB 1 29 LYS CG 160.00 -160.00 172.57 172.57 172.57 . . 0 "[ ]"
50 . 1 31 PHE N 1 31 PHE CA 1 31 PHE CB 1 31 PHE CG 160.00 -160.00 -175.32 -175.32 -175.32 . . 0 "[ ]"
51 . 1 32 ASN N 1 32 ASN CA 1 32 ASN CB 1 32 ASN CG 160.00 -160.00 172.92 172.92 172.92 . . 0 "[ ]"
52 . 1 33 LEU N 1 33 LEU CA 1 33 LEU CB 1 33 LEU CG -80.00 -40.00 -58.52 -58.52 -58.52 . . 0 "[ ]"
53 . 1 34 VAL N 1 34 VAL CA 1 34 VAL CB 1 34 VAL CG1 160.00 -160.00 -160.43 -160.43 -160.43 . . 0 "[ ]"
54 . 1 36 ASP N 1 36 ASP CA 1 36 ASP CB 1 36 ASP CG 160.00 -160.00 -159.20 -159.20 -159.20 0.80 1 0 "[ ]"
55 . 1 43 LYS N 1 43 LYS CA 1 43 LYS CB 1 43 LYS CG -80.00 -40.00 -63.20 -63.20 -63.20 . . 0 "[ ]"
56 . 1 45 TYR N 1 45 TYR CA 1 45 TYR CB 1 45 TYR CG 40.00 80.00 68.07 68.07 68.07 . . 0 "[ ]"
57 . 1 47 PHE N 1 47 PHE CA 1 47 PHE CB 1 47 PHE CG -80.00 -40.00 -73.51 -73.51 -73.51 . . 0 "[ ]"
58 . 1 48 CYS N 1 48 CYS CA 1 48 CYS CB 1 48 CYS SG 40.00 80.00 66.49 66.49 66.49 . . 0 "[ ]"
59 . 1 49 GLU N 1 49 GLU CA 1 49 GLU CB 1 49 GLU CG -80.00 -40.00 -39.28 -39.28 -39.28 0.72 1 0 "[ ]"
60 . 1 50 TYR N 1 50 TYR CA 1 50 TYR CB 1 50 TYR CG -80.00 -40.00 -76.10 -76.10 -76.10 . . 0 "[ ]"
61 . 1 51 VAL N 1 51 VAL CA 1 51 VAL CB 1 51 VAL CG1 160.00 -160.00 -179.98 -179.98 -179.98 . . 0 "[ ]"
62 . 1 52 ASP N 1 52 ASP CA 1 52 ASP CB 1 52 ASP CG 160.00 -160.00 -159.23 -159.23 -159.23 0.77 1 0 "[ ]"
63 . 1 53 ILE N 1 53 ILE CA 1 53 ILE CB 1 53 ILE CG1 -80.00 -40.00 -67.68 -67.68 -67.68 . . 0 "[ ]"
64 . 1 54 ASN N 1 54 ASN CA 1 54 ASN CB 1 54 ASN CG 160.00 -160.00 172.02 172.02 172.02 . . 0 "[ ]"
65 . 1 55 VAL N 1 55 VAL CA 1 55 VAL CB 1 55 VAL CG1 160.00 -160.00 170.59 170.59 170.59 . . 0 "[ ]"
66 . 1 56 THR N 1 56 THR CA 1 56 THR CB 1 56 THR CG2 160.00 -160.00 159.26 159.26 159.26 0.74 1 0 "[ ]"
67 . 1 58 GLN N 1 58 GLN CA 1 58 GLN CB 1 58 GLN CG 160.00 -160.00 -167.43 -167.43 -167.43 . . 0 "[ ]"
68 . 1 60 ILE N 1 60 ILE CA 1 60 ILE CB 1 60 ILE CG1 -80.00 -40.00 -59.96 -59.96 -59.96 . . 0 "[ ]"
69 . 1 63 LEU N 1 63 LEU CA 1 63 LEU CB 1 63 LEU CG -80.00 -40.00 -67.59 -67.59 -67.59 . . 0 "[ ]"
70 . 1 66 MET N 1 66 MET CA 1 66 MET CB 1 66 MET CG 160.00 -160.00 179.11 179.11 179.11 . . 0 "[ ]"
71 . 1 67 GLN N 1 67 GLN CA 1 67 GLN CB 1 67 GLN CG 160.00 -160.00 -170.43 -170.43 -170.43 . . 0 "[ ]"
72 . 1 71 LYS N 1 71 LYS CA 1 71 LYS CB 1 71 LYS CG -80.00 -40.00 -41.23 -41.23 -41.23 . . 0 "[ ]"
73 . 1 72 LYS N 1 72 LYS CA 1 72 LYS CB 1 72 LYS CG 160.00 -160.00 176.28 176.28 176.28 . . 0 "[ ]"
74 . 1 73 LEU N 1 73 LEU CA 1 73 LEU CB 1 73 LEU CG -80.00 -40.00 -78.69 -78.69 -78.69 . . 0 "[ ]"
75 . 1 74 LEU N 1 74 LEU CA 1 74 LEU CB 1 74 LEU CG -80.00 -40.00 -56.19 -56.19 -56.19 . . 0 "[ ]"
76 . 1 75 VAL N 1 75 VAL CA 1 75 VAL CB 1 75 VAL CG1 160.00 -160.00 -172.82 -172.82 -172.82 . . 0 "[ ]"
77 . 1 76 GLN N 1 76 GLN CA 1 76 GLN CB 1 76 GLN CG 40.00 80.00 46.74 46.74 46.74 . . 0 "[ ]"
78 . 1 77 ARG N 1 77 ARG CA 1 77 ARG CB 1 77 ARG CG -80.00 -40.00 -80.16 -80.16 -80.16 0.16 1 0 "[ ]"
79 . 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG 1 13 LEU CD1 140.00 -140.00 174.27 174.27 174.27 . . 0 "[ ]"
80 . 1 28 LEU CA 1 28 LEU CB 1 28 LEU CG 1 28 LEU CD1 140.00 -140.00 138.71 138.71 138.71 1.29 1 0 "[ ]"
stop_
save_
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