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 |
|
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403061 |
1wid   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1wid
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 101
_TA_constraint_stats_list.Viol_count 137
_TA_constraint_stats_list.Viol_total 519.31
_TA_constraint_stats_list.Viol_max 1.28
_TA_constraint_stats_list.Viol_rms 0.07
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.19
_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 9 SER C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -90.00 -20.00 -74.86 -78.62 -85.64 0.10 1 0 "[ . 1 . 2]"
2 . 1 10 ALA C 1 11 GLU N 1 11 GLU CA 1 11 GLU C -160.00 -80.00 -116.38 -143.15 -94.26 . . 0 "[ . 1 . 2]"
3 . 1 11 GLU C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -90.00 -20.00 -69.09 -78.35 -59.86 . . 0 "[ . 1 . 2]"
4 . 1 13 LEU C 1 14 PHE N 1 14 PHE CA 1 14 PHE C -160.00 -80.00 -157.73 -154.11 -156.65 0.12 9 0 "[ . 1 . 2]"
5 . 1 14 PHE C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -160.00 -80.00 -130.21 -157.43 -108.55 . . 0 "[ . 1 . 2]"
6 . 1 15 GLU C 1 16 LYS N 1 16 LYS CA 1 16 LYS C -160.00 -80.00 -118.28 -113.78 -117.73 . . 0 "[ . 1 . 2]"
7 . 1 16 LYS C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -160.00 -80.00 -90.64 -86.56 -89.54 . . 0 "[ . 1 . 2]"
8 . 1 17 ALA C 1 18 VAL N 1 18 VAL CA 1 18 VAL C -160.00 -80.00 -85.88 -100.59 -79.91 0.09 16 0 "[ . 1 . 2]"
9 . 1 21 SER C 1 22 ASP N 1 22 ASP CA 1 22 ASP C -90.00 -20.00 -68.65 -60.14 -60.60 0.30 4 0 "[ . 1 . 2]"
10 . 1 22 ASP C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -160.00 -80.00 -123.21 -160.24 -106.04 0.24 10 0 "[ . 1 . 2]"
11 . 1 24 GLY C 1 25 LYS N 1 25 LYS CA 1 25 LYS C -90.00 -20.00 -70.62 -89.13 -46.22 . . 0 "[ . 1 . 2]"
12 . 1 25 LYS C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -90.00 -20.00 -72.15 -90.62 -57.21 0.62 4 0 "[ . 1 . 2]"
13 . 1 30 VAL C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -160.00 -80.00 -137.52 -150.74 -102.75 . . 0 "[ . 1 . 2]"
14 . 1 32 PRO C 1 33 LYS N 1 33 LYS CA 1 33 LYS C -90.00 -20.00 -87.00 -89.48 -89.91 0.17 1 0 "[ . 1 . 2]"
15 . 1 35 HIS C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -90.00 -20.00 -80.58 -84.11 -87.45 0.21 9 0 "[ . 1 . 2]"
16 . 1 37 GLU C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -90.00 -20.00 -78.52 -75.88 -77.08 . . 0 "[ . 1 . 2]"
17 . 1 41 PRO C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -160.00 -80.00 -122.65 -160.12 -79.35 0.65 3 0 "[ . 1 . 2]"
18 . 1 46 ASN C 1 47 VAL N 1 47 VAL CA 1 47 VAL C -160.00 -80.00 -125.06 -160.15 -79.83 0.17 14 0 "[ . 1 . 2]"
19 . 1 47 VAL C 1 48 SER N 1 48 SER CA 1 48 SER C -160.00 -80.00 -131.71 -145.61 -153.88 0.28 12 0 "[ . 1 . 2]"
20 . 1 48 SER C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -160.00 -80.00 -118.63 -138.09 -139.42 0.14 3 0 "[ . 1 . 2]"
21 . 1 49 VAL C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -90.00 -20.00 -78.97 -56.25 -56.44 0.40 19 0 "[ . 1 . 2]"
22 . 1 51 GLY C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -160.00 -80.00 -117.45 -152.11 -79.98 0.02 9 0 "[ . 1 . 2]"
23 . 1 52 VAL C 1 53 LEU N 1 53 LEU CA 1 53 LEU C -160.00 -80.00 -115.80 -108.05 -113.59 . . 0 "[ . 1 . 2]"
24 . 1 53 LEU C 1 54 LEU N 1 54 LEU CA 1 54 LEU C -160.00 -80.00 -120.70 -131.40 -135.63 . . 0 "[ . 1 . 2]"
25 . 1 54 LEU C 1 55 ASN N 1 55 ASN CA 1 55 ASN C -160.00 -80.00 -110.78 -127.38 -131.75 . . 0 "[ . 1 . 2]"
26 . 1 55 ASN C 1 56 PHE N 1 56 PHE CA 1 56 PHE C -160.00 -80.00 -110.46 -134.01 -89.21 . . 0 "[ . 1 . 2]"
27 . 1 57 GLU C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -160.00 -80.00 -118.01 -116.94 -122.97 . . 0 "[ . 1 . 2]"
28 . 1 58 ASP C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -90.00 -20.00 -58.32 -59.76 -61.35 . . 0 "[ . 1 . 2]"
29 . 1 59 VAL C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -160.00 -80.00 -90.44 -93.93 -94.17 0.32 9 0 "[ . 1 . 2]"
30 . 1 61 GLY C 1 62 LYS N 1 62 LYS CA 1 62 LYS C -160.00 -80.00 -141.77 -146.85 -147.91 0.05 19 0 "[ . 1 . 2]"
31 . 1 62 LYS C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -160.00 -80.00 -111.08 -103.49 -106.24 . . 0 "[ . 1 . 2]"
32 . 1 63 VAL C 1 64 TRP N 1 64 TRP CA 1 64 TRP C -160.00 -80.00 -127.33 -111.39 -116.97 . . 0 "[ . 1 . 2]"
33 . 1 65 ARG C 1 66 PHE N 1 66 PHE CA 1 66 PHE C -160.00 -80.00 -113.53 -90.58 -100.08 . . 0 "[ . 1 . 2]"
34 . 1 67 ARG C 1 68 TYR N 1 68 TYR CA 1 68 TYR C -160.00 -80.00 -88.38 -110.56 -79.88 0.12 12 0 "[ . 1 . 2]"
35 . 1 68 TYR C 1 69 SER N 1 69 SER CA 1 69 SER C -160.00 -80.00 -126.06 -151.01 -87.91 . . 0 "[ . 1 . 2]"
36 . 1 70 TYR C 1 71 TRP N 1 71 TRP CA 1 71 TRP C -160.00 -80.00 -112.47 -143.29 -90.72 . . 0 "[ . 1 . 2]"
37 . 1 74 SER C 1 75 GLN N 1 75 GLN CA 1 75 GLN C -90.00 -20.00 -83.35 -91.28 -50.65 1.28 17 0 "[ . 1 . 2]"
38 . 1 75 GLN C 1 76 SER N 1 76 SER CA 1 76 SER C -160.00 -80.00 -100.43 -114.92 -83.36 . . 0 "[ . 1 . 2]"
39 . 1 76 SER C 1 77 TYR N 1 77 TYR CA 1 77 TYR C -160.00 -80.00 -107.60 -90.88 -91.73 0.24 9 0 "[ . 1 . 2]"
40 . 1 78 VAL C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -160.00 -80.00 -111.51 -102.87 -106.96 . . 0 "[ . 1 . 2]"
41 . 1 79 LEU C 1 80 THR N 1 80 THR CA 1 80 THR C -90.00 -20.00 -89.76 -90.58 -82.44 0.58 2 0 "[ . 1 . 2]"
42 . 1 82 GLY C 1 83 TRP N 1 83 TRP CA 1 83 TRP C -90.00 -20.00 -60.25 -61.49 -64.11 . . 0 "[ . 1 . 2]"
43 . 1 83 TRP C 1 84 SER N 1 84 SER CA 1 84 SER C -90.00 -20.00 -59.86 -66.45 -53.36 . . 0 "[ . 1 . 2]"
44 . 1 84 SER C 1 85 ARG N 1 85 ARG CA 1 85 ARG C -90.00 -20.00 -64.68 -76.53 -54.61 . . 0 "[ . 1 . 2]"
45 . 1 85 ARG C 1 86 PHE N 1 86 PHE CA 1 86 PHE C -90.00 -20.00 -72.20 -69.86 -73.38 . . 0 "[ . 1 . 2]"
46 . 1 86 PHE C 1 87 VAL N 1 87 VAL CA 1 87 VAL C -90.00 -20.00 -54.70 -55.26 -55.67 . . 0 "[ . 1 . 2]"
47 . 1 87 VAL C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -90.00 -20.00 -80.24 -81.91 -82.63 . . 0 "[ . 1 . 2]"
48 . 1 88 LYS C 1 89 GLU N 1 89 GLU CA 1 89 GLU C -90.00 -20.00 -61.72 -67.30 -58.47 . . 0 "[ . 1 . 2]"
49 . 1 89 GLU C 1 90 LYS N 1 90 LYS CA 1 90 LYS C -160.00 -80.00 -92.77 -109.37 -80.09 . . 0 "[ . 1 . 2]"
50 . 1 91 ASN C 1 92 LEU N 1 92 LEU CA 1 92 LEU C -90.00 -20.00 -59.22 -64.41 -57.56 . . 0 "[ . 1 . 2]"
51 . 1 92 LEU C 1 93 ARG N 1 93 ARG CA 1 93 ARG C -160.00 -80.00 -142.43 -145.52 -149.61 . . 0 "[ . 1 . 2]"
52 . 1 93 ARG C 1 94 ALA N 1 94 ALA CA 1 94 ALA C -90.00 -20.00 -71.19 -68.48 -69.81 . . 0 "[ . 1 . 2]"
53 . 1 95 GLY C 1 96 ASP N 1 96 ASP CA 1 96 ASP C -160.00 -80.00 -95.41 -79.82 -79.88 0.18 2 0 "[ . 1 . 2]"
54 . 1 97 VAL C 1 98 VAL N 1 98 VAL CA 1 98 VAL C -160.00 -80.00 -108.80 -83.67 -98.07 . . 0 "[ . 1 . 2]"
55 . 1 98 VAL C 1 99 SER N 1 99 SER CA 1 99 SER C -160.00 -80.00 -105.17 -124.40 -125.94 . . 0 "[ . 1 . 2]"
56 . 1 99 SER C 1 100 PHE N 1 100 PHE CA 1 100 PHE C -160.00 -80.00 -136.39 -153.72 -103.70 . . 0 "[ . 1 . 2]"
57 . 1 100 PHE C 1 101 SER N 1 101 SER CA 1 101 SER C -160.00 -80.00 -123.08 -144.12 -110.43 . . 0 "[ . 1 . 2]"
58 . 1 101 SER C 1 102 ARG N 1 102 ARG CA 1 102 ARG C -160.00 -80.00 -143.98 -142.64 -147.15 0.02 18 0 "[ . 1 . 2]"
59 . 1 102 ARG C 1 103 SER N 1 103 SER CA 1 103 SER C -160.00 -80.00 -91.41 -87.51 -90.81 0.05 19 0 "[ . 1 . 2]"
60 . 1 103 SER C 1 104 ASN N 1 104 ASN CA 1 104 ASN C -90.00 -20.00 -87.78 -88.46 -89.69 0.45 17 0 "[ . 1 . 2]"
61 . 1 107 ASP C 1 108 GLN N 1 108 GLN CA 1 108 GLN C -90.00 -20.00 -76.59 -81.04 -84.12 0.13 3 0 "[ . 1 . 2]"
62 . 1 111 TYR C 1 112 ILE N 1 112 ILE CA 1 112 ILE C -160.00 -80.00 -109.76 -129.02 -80.28 . . 0 "[ . 1 . 2]"
63 . 1 114 TRP C 1 115 LYS N 1 115 LYS CA 1 115 LYS C -160.00 -80.00 -130.42 -137.41 -145.30 . . 0 "[ . 1 . 2]"
64 . 1 115 LYS C 1 116 SER N 1 116 SER CA 1 116 SER C -160.00 -80.00 -112.03 -160.07 -81.72 0.07 4 0 "[ . 1 . 2]"
65 . 1 116 SER C 1 117 ARG N 1 117 ARG CA 1 117 ARG C -90.00 -20.00 -76.25 -90.00 -58.95 . . 0 "[ . 1 . 2]"
66 . 1 117 ARG C 1 118 SER N 1 118 SER CA 1 118 SER C -160.00 -80.00 -120.11 -155.36 -80.06 . . 0 "[ . 1 . 2]"
67 . 1 119 GLY C 1 120 SER N 1 120 SER CA 1 120 SER C -90.00 -20.00 -77.66 -90.09 -53.10 0.09 10 0 "[ . 1 . 2]"
68 . 1 120 SER C 1 121 ASP N 1 121 ASP CA 1 121 ASP C -90.00 -20.00 -84.94 -72.37 -81.98 0.22 20 0 "[ . 1 . 2]"
69 . 1 121 ASP C 1 122 LEU N 1 122 LEU CA 1 122 LEU C -90.00 -20.00 -66.83 -89.99 -53.91 . . 0 "[ . 1 . 2]"
70 . 1 122 LEU C 1 123 ASP N 1 123 ASP CA 1 123 ASP C -90.00 -20.00 -76.96 -90.19 -56.28 0.19 11 0 "[ . 1 . 2]"
71 . 1 13 LEU N 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG -100.00 -20.00 -57.94 -65.32 -70.61 . . 0 "[ . 1 . 2]"
72 . 1 18 VAL N 1 18 VAL CA 1 18 VAL CB 1 18 VAL CG1 20.00 100.00 61.00 61.05 60.72 . . 0 "[ . 1 . 2]"
73 . 1 22 ASP N 1 22 ASP CA 1 22 ASP CB 1 22 ASP CG -100.00 -20.00 -88.75 -98.03 -75.37 . . 0 "[ . 1 . 2]"
74 . 1 29 LEU N 1 29 LEU CA 1 29 LEU CB 1 29 LEU CG 140.00 -140.00 -176.94 -166.40 -174.29 . . 0 "[ . 1 . 2]"
75 . 1 38 LYS N 1 38 LYS CA 1 38 LYS CB 1 38 LYS CG 140.00 -140.00 -168.28 179.02 -144.94 . . 0 "[ . 1 . 2]"
76 . 1 39 HIS N 1 39 HIS CA 1 39 HIS CB 1 39 HIS CG -100.00 -20.00 -59.29 -67.12 -71.34 . . 0 "[ . 1 . 2]"
77 . 1 40 PHE N 1 40 PHE CA 1 40 PHE CB 1 40 PHE CG -100.00 -20.00 -72.24 -83.60 -51.85 . . 0 "[ . 1 . 2]"
78 . 1 55 ASN N 1 55 ASN CA 1 55 ASN CB 1 55 ASN CG -100.00 -20.00 -72.51 -93.90 -50.01 . . 0 "[ . 1 . 2]"
79 . 1 57 GLU N 1 57 GLU CA 1 57 GLU CB 1 57 GLU CG -100.00 -20.00 -93.08 -98.46 -85.98 . . 0 "[ . 1 . 2]"
80 . 1 63 VAL N 1 63 VAL CA 1 63 VAL CB 1 63 VAL CG1 140.00 -140.00 -172.09 -173.73 -171.27 . . 0 "[ . 1 . 2]"
81 . 1 64 TRP N 1 64 TRP CA 1 64 TRP CB 1 64 TRP CG -100.00 -20.00 -63.94 -56.75 -57.06 . . 0 "[ . 1 . 2]"
82 . 1 65 ARG N 1 65 ARG CA 1 65 ARG CB 1 65 ARG CG -100.00 -20.00 -71.02 -93.76 -44.32 . . 0 "[ . 1 . 2]"
83 . 1 66 PHE N 1 66 PHE CA 1 66 PHE CB 1 66 PHE CG -100.00 -20.00 -56.13 -65.82 -45.67 . . 0 "[ . 1 . 2]"
84 . 1 67 ARG N 1 67 ARG CA 1 67 ARG CB 1 67 ARG CG -100.00 -20.00 -81.92 -100.05 -58.30 0.05 9 0 "[ . 1 . 2]"
85 . 1 68 TYR N 1 68 TYR CA 1 68 TYR CB 1 68 TYR CG 140.00 -140.00 -145.03 -158.71 -139.64 0.36 7 0 "[ . 1 . 2]"
86 . 1 76 SER N 1 76 SER CA 1 76 SER CB 1 76 SER OG -100.00 -20.00 -47.83 -60.06 -76.01 0.17 1 0 "[ . 1 . 2]"
87 . 1 78 VAL N 1 78 VAL CA 1 78 VAL CB 1 78 VAL CG1 -100.00 -20.00 -72.86 -70.84 -71.07 . . 0 "[ . 1 . 2]"
88 . 1 81 LYS N 1 81 LYS CA 1 81 LYS CB 1 81 LYS CG 140.00 -140.00 -151.51 -178.81 -140.21 . . 0 "[ . 1 . 2]"
89 . 1 83 TRP N 1 83 TRP CA 1 83 TRP CB 1 83 TRP CG 140.00 -140.00 -163.60 -176.79 -151.72 . . 0 "[ . 1 . 2]"
90 . 1 86 PHE N 1 86 PHE CA 1 86 PHE CB 1 86 PHE CG 140.00 -140.00 -178.55 -178.40 -178.99 . . 0 "[ . 1 . 2]"
91 . 1 87 VAL N 1 87 VAL CA 1 87 VAL CB 1 87 VAL CG1 140.00 -140.00 -174.03 -173.30 -173.73 . . 0 "[ . 1 . 2]"
92 . 1 90 LYS N 1 90 LYS CA 1 90 LYS CB 1 90 LYS CG -100.00 -20.00 -56.37 -49.02 -50.96 . . 0 "[ . 1 . 2]"
93 . 1 92 LEU N 1 92 LEU CA 1 92 LEU CB 1 92 LEU CG 140.00 -140.00 -169.77 -176.83 -158.44 . . 0 "[ . 1 . 2]"
94 . 1 98 VAL N 1 98 VAL CA 1 98 VAL CB 1 98 VAL CG1 140.00 -140.00 -172.94 -174.04 -171.85 . . 0 "[ . 1 . 2]"
95 . 1 100 PHE N 1 100 PHE CA 1 100 PHE CB 1 100 PHE CG -100.00 -20.00 -68.10 -74.39 -57.36 . . 0 "[ . 1 . 2]"
96 . 1 101 SER N 1 101 SER CA 1 101 SER CB 1 101 SER OG -100.00 -20.00 -39.42 -51.81 -52.29 . . 0 "[ . 1 . 2]"
97 . 1 103 SER N 1 103 SER CA 1 103 SER CB 1 103 SER OG -100.00 -20.00 -70.92 -44.14 -65.54 . . 0 "[ . 1 . 2]"
98 . 1 104 ASN N 1 104 ASN CA 1 104 ASN CB 1 104 ASN CG -100.00 -20.00 -74.52 -95.41 -53.34 . . 0 "[ . 1 . 2]"
99 . 1 109 GLN N 1 109 GLN CA 1 109 GLN CB 1 109 GLN CG 140.00 -140.00 -167.55 -177.85 -153.75 . . 0 "[ . 1 . 2]"
100 . 1 111 TYR N 1 111 TYR CA 1 111 TYR CB 1 111 TYR CG -100.00 -20.00 -59.78 -81.84 -46.54 . . 0 "[ . 1 . 2]"
101 . 1 114 TRP N 1 114 TRP CA 1 114 TRP CB 1 114 TRP CG 20.00 100.00 59.05 62.11 60.14 . . 0 "[ . 1 . 2]"
stop_
save_
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