NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403172 |
1wj2   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1wj2
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 77
_TA_constraint_stats_list.Viol_count 29
_TA_constraint_stats_list.Viol_total 48.17
_TA_constraint_stats_list.Viol_max 0.34
_TA_constraint_stats_list.Viol_rms 0.02
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.08
_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 8 VAL C 1 9 GLN N 1 9 GLN CA 1 9 GLN C -170.00 -70.00 -120.88 -157.76 -78.60 . . 0 "[ . 1 . 2]"
2 . 1 9 GLN C 1 10 THR N 1 10 THR CA 1 10 THR C -170.00 -30.00 -111.13 -160.46 -59.33 . . 0 "[ . 1 . 2]"
3 . 1 10 THR C 1 11 THR N 1 11 THR CA 1 11 THR C -170.00 -70.00 -127.11 -169.95 -69.96 0.04 16 0 "[ . 1 . 2]"
4 . 1 11 THR C 1 12 SER N 1 12 SER CA 1 12 SER C -170.00 -70.00 -104.29 -147.28 -73.89 . . 0 "[ . 1 . 2]"
5 . 1 12 SER C 1 13 GLU N 1 13 GLU CA 1 13 GLU C -100.00 -30.00 -85.03 -100.08 -61.08 0.08 9 0 "[ . 1 . 2]"
6 . 1 13 GLU C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -100.00 -30.00 -81.85 -97.72 -59.96 . . 0 "[ . 1 . 2]"
7 . 1 14 VAL C 1 15 ASP N 1 15 ASP CA 1 15 ASP C -170.00 -70.00 -102.67 -111.24 -117.45 . . 0 "[ . 1 . 2]"
8 . 1 15 ASP C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -100.00 -30.00 -84.06 -100.07 -62.71 0.07 3 0 "[ . 1 . 2]"
9 . 1 16 LEU C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -100.00 -30.00 -86.65 -100.00 -63.08 0.00 8 0 "[ . 1 . 2]"
10 . 1 17 LEU C 1 18 ASP N 1 18 ASP CA 1 18 ASP C -100.00 -30.00 -77.24 -98.56 -58.75 . . 0 "[ . 1 . 2]"
11 . 1 20 GLY C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -170.00 -30.00 -109.09 -155.06 -60.53 . . 0 "[ . 1 . 2]"
12 . 1 21 TYR C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -170.00 -70.00 -100.73 -125.09 -79.81 . . 0 "[ . 1 . 2]"
13 . 1 22 ARG C 1 23 TRP N 1 23 TRP CA 1 23 TRP C -170.00 -70.00 -101.01 -110.47 -87.12 . . 0 "[ . 1 . 2]"
14 . 1 23 TRP C 1 24 ARG N 1 24 ARG CA 1 24 ARG C -170.00 -70.00 -148.47 -166.41 -120.51 . . 0 "[ . 1 . 2]"
15 . 1 24 ARG C 1 25 LYS N 1 25 LYS CA 1 25 LYS C -100.00 -30.00 -81.21 -86.32 -87.95 . . 0 "[ . 1 . 2]"
16 . 1 25 LYS C 1 26 TYR N 1 26 TYR CA 1 26 TYR C -170.00 -70.00 -126.17 -155.82 -110.81 . . 0 "[ . 1 . 2]"
17 . 1 28 GLN C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -170.00 -70.00 -119.01 -107.80 -112.65 . . 0 "[ . 1 . 2]"
18 . 1 30 VAL C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -170.00 -70.00 -116.38 -132.04 -138.30 . . 0 "[ . 1 . 2]"
19 . 1 31 VAL C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -100.00 -30.00 -75.07 -66.34 -67.35 . . 0 "[ . 1 . 2]"
20 . 1 35 PRO C 1 36 TYR N 1 36 TYR CA 1 36 TYR C -170.00 -70.00 -96.87 -112.55 -74.42 . . 0 "[ . 1 . 2]"
21 . 1 37 PRO C 1 38 ARG N 1 38 ARG CA 1 38 ARG C -170.00 -70.00 -101.56 -126.86 -78.62 . . 0 "[ . 1 . 2]"
22 . 1 38 ARG C 1 39 SER N 1 39 SER CA 1 39 SER C -170.00 -70.00 -117.36 -144.55 -92.97 . . 0 "[ . 1 . 2]"
23 . 1 39 SER C 1 40 TYR N 1 40 TYR CA 1 40 TYR C -170.00 -70.00 -126.28 -152.45 -96.28 . . 0 "[ . 1 . 2]"
24 . 1 40 TYR C 1 41 TYR N 1 41 TYR CA 1 41 TYR C -170.00 -70.00 -119.60 -118.98 -123.71 . . 0 "[ . 1 . 2]"
25 . 1 41 TYR C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -170.00 -70.00 -162.94 -163.31 -164.92 0.05 17 0 "[ . 1 . 2]"
26 . 1 42 LYS C 1 43 CYS N 1 43 CYS CA 1 43 CYS C -100.00 -30.00 -68.08 -75.24 -63.39 . . 0 "[ . 1 . 2]"
27 . 1 43 CYS C 1 44 THR N 1 44 THR CA 1 44 THR C -100.00 -30.00 -95.48 -99.82 -91.29 . . 0 "[ . 1 . 2]"
28 . 1 44 THR C 1 45 THR N 1 45 THR CA 1 45 THR C -100.00 -30.00 -100.01 -100.28 -98.83 0.28 4 0 "[ . 1 . 2]"
29 . 1 49 GLY C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -100.00 -30.00 -88.74 -93.94 -78.24 . . 0 "[ . 1 . 2]"
30 . 1 50 VAL C 1 51 ARG N 1 51 ARG CA 1 51 ARG C -170.00 -70.00 -129.16 -123.00 -125.18 . . 0 "[ . 1 . 2]"
31 . 1 51 ARG C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -170.00 -70.00 -134.27 -151.63 -117.04 . . 0 "[ . 1 . 2]"
32 . 1 52 LYS C 1 53 HIS N 1 53 HIS CA 1 53 HIS C -170.00 -70.00 -120.17 -136.04 -98.02 . . 0 "[ . 1 . 2]"
33 . 1 53 HIS C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -170.00 -70.00 -110.22 -144.24 -88.82 . . 0 "[ . 1 . 2]"
34 . 1 55 GLU C 1 56 ARG N 1 56 ARG CA 1 56 ARG C -170.00 -70.00 -105.18 -107.51 -112.49 . . 0 "[ . 1 . 2]"
35 . 1 56 ARG C 1 57 ALA N 1 57 ALA CA 1 57 ALA C -100.00 -30.00 -69.75 -67.52 -69.51 . . 0 "[ . 1 . 2]"
36 . 1 57 ALA C 1 58 ALA N 1 58 ALA CA 1 58 ALA C -100.00 -30.00 -85.02 -89.63 -79.73 . . 0 "[ . 1 . 2]"
37 . 1 58 ALA C 1 59 THR N 1 59 THR CA 1 59 THR C -170.00 -30.00 -53.69 -52.92 -53.56 . . 0 "[ . 1 . 2]"
38 . 1 59 THR C 1 60 ASP N 1 60 ASP CA 1 60 ASP C -100.00 -30.00 -90.57 -100.34 -64.26 0.34 9 0 "[ . 1 . 2]"
39 . 1 62 LYS C 1 63 ALA N 1 63 ALA CA 1 63 ALA C -170.00 -70.00 -109.83 -108.23 -110.79 . . 0 "[ . 1 . 2]"
40 . 1 63 ALA C 1 64 VAL N 1 64 VAL CA 1 64 VAL C -170.00 -70.00 -128.00 -141.43 -90.13 . . 0 "[ . 1 . 2]"
41 . 1 64 VAL C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -170.00 -70.00 -94.71 -139.13 -76.29 . . 0 "[ . 1 . 2]"
42 . 1 66 THR C 1 67 THR N 1 67 THR CA 1 67 THR C -170.00 -70.00 -120.73 -141.19 -90.94 . . 0 "[ . 1 . 2]"
43 . 1 68 TYR C 1 69 GLU N 1 69 GLU CA 1 69 GLU C -170.00 -70.00 -124.01 -157.66 -88.45 . . 0 "[ . 1 . 2]"
44 . 1 70 GLY C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -170.00 -70.00 -114.08 -102.47 -106.68 . . 0 "[ . 1 . 2]"
45 . 1 71 LYS C 1 72 HIS N 1 72 HIS CA 1 72 HIS C -100.00 -30.00 -80.47 -96.16 -62.31 . . 0 "[ . 1 . 2]"
46 . 1 72 HIS C 1 73 ASN N 1 73 ASN CA 1 73 ASN C -170.00 -70.00 -114.12 -128.72 -141.95 0.01 10 0 "[ . 1 . 2]"
47 . 1 73 ASN C 1 74 HIS N 1 74 HIS CA 1 74 HIS C -170.00 -70.00 -141.68 -162.18 -90.45 . . 0 "[ . 1 . 2]"
48 . 1 75 ASP C 1 76 LEU N 1 76 LEU CA 1 76 LEU C -100.00 -30.00 -74.60 -100.00 -58.99 . . 0 "[ . 1 . 2]"
49 . 1 77 PRO C 1 78 ALA N 1 78 ALA CA 1 78 ALA C -170.00 -70.00 -123.81 -71.79 -84.71 . . 0 "[ . 1 . 2]"
50 . 1 15 ASP N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG -100.00 -20.00 -77.58 -63.59 -74.67 . . 0 "[ . 1 . 2]"
51 . 1 18 ASP N 1 18 ASP CA 1 18 ASP CB 1 18 ASP CG 140.00 -140.00 -161.19 -176.13 -141.59 . . 0 "[ . 1 . 2]"
52 . 1 21 TYR N 1 21 TYR CA 1 21 TYR CB 1 21 TYR CG -100.00 -20.00 -57.76 -63.57 -67.58 . . 0 "[ . 1 . 2]"
53 . 1 23 TRP N 1 23 TRP CA 1 23 TRP CB 1 23 TRP CG -100.00 -20.00 -52.33 -48.97 -50.61 . . 0 "[ . 1 . 2]"
54 . 1 26 TYR N 1 26 TYR CA 1 26 TYR CB 1 26 TYR CG 20.00 100.00 62.02 64.49 64.45 . . 0 "[ . 1 . 2]"
55 . 1 28 GLN N 1 28 GLN CA 1 28 GLN CB 1 28 GLN CG 20.00 100.00 55.76 48.49 63.96 . . 0 "[ . 1 . 2]"
56 . 1 30 VAL N 1 30 VAL CA 1 30 VAL CB 1 30 VAL CG1 20.00 100.00 61.44 61.24 60.90 . . 0 "[ . 1 . 2]"
57 . 1 31 VAL N 1 31 VAL CA 1 31 VAL CB 1 31 VAL CG1 140.00 -140.00 -171.95 -173.97 -168.63 . . 0 "[ . 1 . 2]"
58 . 1 34 ASN N 1 34 ASN CA 1 34 ASN CB 1 34 ASN CG -100.00 -20.00 -72.21 -92.04 -48.04 . . 0 "[ . 1 . 2]"
59 . 1 36 TYR N 1 36 TYR CA 1 36 TYR CB 1 36 TYR CG -100.00 -20.00 -55.77 -75.13 -43.18 . . 0 "[ . 1 . 2]"
60 . 1 38 ARG N 1 38 ARG CA 1 38 ARG CB 1 38 ARG CG -100.00 -20.00 -86.87 -79.47 -82.58 0.04 10 0 "[ . 1 . 2]"
61 . 1 39 SER N 1 39 SER CA 1 39 SER CB 1 39 SER OG -100.00 -20.00 -55.66 -51.63 -58.16 . . 0 "[ . 1 . 2]"
62 . 1 40 TYR N 1 40 TYR CA 1 40 TYR CB 1 40 TYR CG -100.00 -20.00 -55.69 -74.42 -47.41 . . 0 "[ . 1 . 2]"
63 . 1 41 TYR N 1 41 TYR CA 1 41 TYR CB 1 41 TYR CG -100.00 -20.00 -54.22 -68.03 -45.10 . . 0 "[ . 1 . 2]"
64 . 1 43 CYS N 1 43 CYS CA 1 43 CYS CB 1 43 CYS SG 140.00 -140.00 -167.00 178.86 -160.39 . . 0 "[ . 1 . 2]"
65 . 1 48 CYS N 1 48 CYS CA 1 48 CYS CB 1 48 CYS SG 140.00 -140.00 179.19 166.94 -169.92 . . 0 "[ . 1 . 2]"
66 . 1 50 VAL N 1 50 VAL CA 1 50 VAL CB 1 50 VAL CG1 140.00 -140.00 -173.50 -173.51 -173.70 . . 0 "[ . 1 . 2]"
67 . 1 51 ARG N 1 51 ARG CA 1 51 ARG CB 1 51 ARG CG -100.00 -20.00 -56.87 -75.21 -43.37 . . 0 "[ . 1 . 2]"
68 . 1 54 VAL N 1 54 VAL CA 1 54 VAL CB 1 54 VAL CG1 140.00 -140.00 -172.38 -173.78 -171.82 . . 0 "[ . 1 . 2]"
69 . 1 64 VAL N 1 64 VAL CA 1 64 VAL CB 1 64 VAL CG1 140.00 -140.00 -172.21 -173.63 -171.43 . . 0 "[ . 1 . 2]"
70 . 1 65 VAL N 1 65 VAL CA 1 65 VAL CB 1 65 VAL CG1 20.00 100.00 61.57 60.55 62.72 . . 0 "[ . 1 . 2]"
71 . 1 68 TYR N 1 68 TYR CA 1 68 TYR CB 1 68 TYR CG -100.00 -20.00 -84.72 -94.03 -77.81 . . 0 "[ . 1 . 2]"
72 . 1 69 GLU N 1 69 GLU CA 1 69 GLU CB 1 69 GLU CG -100.00 -20.00 -84.32 -91.21 -93.32 . . 0 "[ . 1 . 2]"
73 . 1 71 LYS N 1 71 LYS CA 1 71 LYS CB 1 71 LYS CG -100.00 -20.00 -71.72 -100.00 -43.61 . . 0 "[ . 1 . 2]"
74 . 1 72 HIS N 1 72 HIS CA 1 72 HIS CB 1 72 HIS CG -100.00 -20.00 -64.83 -64.34 -64.54 . . 0 "[ . 1 . 2]"
75 . 1 74 HIS N 1 74 HIS CA 1 74 HIS CB 1 74 HIS CG 20.00 100.00 60.16 54.81 64.96 . . 0 "[ . 1 . 2]"
76 . 1 75 ASP N 1 75 ASP CA 1 75 ASP CB 1 75 ASP CG -100.00 -20.00 -69.30 -58.64 -65.62 . . 0 "[ . 1 . 2]"
77 . 1 76 LEU N 1 76 LEU CA 1 76 LEU CB 1 76 LEU CG -100.00 -20.00 -77.82 -95.28 -49.99 . . 0 "[ . 1 . 2]"
stop_
save_
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