NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606123 |
5iaz   |
30020 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5iaz
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 75
_TA_constraint_stats_list.Viol_count 263
_TA_constraint_stats_list.Viol_total 10242.15
_TA_constraint_stats_list.Viol_max 6.39
_TA_constraint_stats_list.Viol_rms 0.70
_TA_constraint_stats_list.Viol_average_all_restraints 0.22
_TA_constraint_stats_list.Viol_average_violations_only 1.56
_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 78 ASN C 1 79 SER N 1 79 SER CA 1 79 SER C -90.00 -30.00 -78.58 -93.12 -50.78 3.12 15 0 "[ . 1 . 2 .]"
2 . 1 79 SER C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -90.00 -30.00 -78.79 -74.96 -79.93 3.72 4 0 "[ . 1 . 2 .]"
3 . 1 80 VAL C 1 81 LEU N 1 81 LEU CA 1 81 LEU C -90.00 -30.00 -79.69 -93.07 -63.15 3.07 22 0 "[ . 1 . 2 .]"
4 . 1 81 LEU C 1 82 GLU N 1 82 GLU CA 1 82 GLU C -90.00 -30.00 -61.89 -83.51 -41.88 . . 0 "[ . 1 . 2 .]"
5 . 1 82 GLU C 1 83 ARG N 1 83 ARG CA 1 83 ARG C -90.00 -30.00 -91.79 -95.40 -86.63 5.40 13 2 "[ . 1 -+ . 2 .]"
6 . 1 9 GLY C 1 10 VAL N 1 10 VAL CA 1 10 VAL C -170.00 -110.00 -130.66 -128.44 -129.39 1.73 4 0 "[ . 1 . 2 .]"
7 . 1 10 VAL C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -170.00 -110.00 -128.52 -131.09 -134.24 1.78 2 0 "[ . 1 . 2 .]"
8 . 1 11 CYS C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -170.00 -110.00 -138.20 -170.31 -107.77 2.23 16 0 "[ . 1 . 2 .]"
9 . 1 12 ALA C 1 13 ASP N 1 13 ASP CA 1 13 ASP C -170.00 -110.00 -124.10 -164.36 -110.07 . . 0 "[ . 1 . 2 .]"
10 . 1 13 ASP C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -170.00 -110.00 -135.75 -132.12 -139.11 . . 0 "[ . 1 . 2 .]"
11 . 1 37 ALA C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -170.00 -110.00 -135.52 -150.74 -109.16 0.84 11 0 "[ . 1 . 2 .]"
12 . 1 38 LYS C 1 39 VAL N 1 39 VAL CA 1 39 VAL C -170.00 -110.00 -110.20 -136.97 -105.52 4.48 16 0 "[ . 1 . 2 .]"
13 . 1 39 VAL C 1 40 HIS N 1 40 HIS CA 1 40 HIS C -170.00 -110.00 -120.84 -147.87 -108.87 1.13 3 0 "[ . 1 . 2 .]"
14 . 1 40 HIS C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -170.00 -110.00 -118.39 -123.39 -127.11 1.46 17 0 "[ . 1 . 2 .]"
15 . 1 41 LEU C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -170.00 -110.00 -136.76 -142.56 -150.38 2.07 12 0 "[ . 1 . 2 .]"
16 . 1 89 GLU C 1 90 ARG N 1 90 ARG CA 1 90 ARG C -170.00 -110.00 -139.68 -170.13 -111.37 0.13 21 0 "[ . 1 . 2 .]"
17 . 1 90 ARG C 1 91 CYS N 1 91 CYS CA 1 91 CYS C -170.00 -110.00 -138.87 -166.04 -110.65 . . 0 "[ . 1 . 2 .]"
18 . 1 91 CYS C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -170.00 -110.00 -131.38 -144.16 -145.63 . . 0 "[ . 1 . 2 .]"
19 . 1 92 VAL C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -170.00 -110.00 -126.59 -119.06 -123.28 1.57 3 0 "[ . 1 . 2 .]"
20 . 1 110 LYS C 1 111 ARG N 1 111 ARG CA 1 111 ARG C -170.00 -110.00 -137.78 -172.97 -108.36 2.97 25 0 "[ . 1 . 2 .]"
21 . 1 111 ARG C 1 112 VAL N 1 112 VAL CA 1 112 VAL C -170.00 -110.00 -116.73 -142.93 -107.35 2.65 25 0 "[ . 1 . 2 .]"
22 . 1 112 VAL C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -170.00 -110.00 -125.96 -118.25 -125.31 1.13 18 0 "[ . 1 . 2 .]"
23 . 1 113 ALA C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -170.00 -110.00 -138.99 -156.36 -109.50 0.50 23 0 "[ . 1 . 2 .]"
24 . 1 114 VAL C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -170.00 -110.00 -138.16 -148.27 -148.39 . . 0 "[ . 1 . 2 .]"
25 . 1 115 GLU C 1 116 ALA N 1 116 ALA CA 1 116 ALA C -170.00 -110.00 -118.77 -154.64 -107.34 2.66 10 0 "[ . 1 . 2 .]"
26 . 1 116 ALA C 1 117 VAL N 1 117 VAL CA 1 117 VAL C -170.00 -110.00 -115.79 -109.84 -111.22 2.15 4 0 "[ . 1 . 2 .]"
27 . 1 117 VAL C 1 118 CYS N 1 118 CYS CA 1 118 CYS C -170.00 -110.00 -111.86 -136.59 -105.44 4.56 17 0 "[ . 1 . 2 .]"
28 . 1 79 SER N 1 79 SER CA 1 79 SER C 1 80 VAL N -80.00 -20.00 -30.80 -62.64 -16.82 3.18 17 0 "[ . 1 . 2 .]"
29 . 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 LEU N -80.00 -20.00 -27.88 -52.06 -17.93 2.07 19 0 "[ . 1 . 2 .]"
30 . 1 81 LEU N 1 81 LEU CA 1 81 LEU C 1 82 GLU N -80.00 -20.00 -46.83 -49.74 -51.99 3.67 13 0 "[ . 1 . 2 .]"
31 . 1 82 GLU N 1 82 GLU CA 1 82 GLU C 1 83 ARG N -80.00 -20.00 -24.23 -21.94 -22.71 3.04 17 0 "[ . 1 . 2 .]"
32 . 1 83 ARG N 1 83 ARG CA 1 83 ARG C 1 84 LYS N -80.00 -20.00 -23.25 -22.14 -23.22 3.26 24 0 "[ . 1 . 2 .]"
33 . 1 10 VAL N 1 10 VAL CA 1 10 VAL C 1 11 CYS N 105.00 165.00 146.39 150.78 148.98 0.95 17 0 "[ . 1 . 2 .]"
34 . 1 11 CYS N 1 11 CYS CA 1 11 CYS C 1 12 ALA N 105.00 165.00 144.37 143.15 138.27 1.30 23 0 "[ . 1 . 2 .]"
35 . 1 12 ALA N 1 12 ALA CA 1 12 ALA C 1 13 ASP N 105.00 165.00 119.86 102.09 162.32 2.91 23 0 "[ . 1 . 2 .]"
36 . 1 13 ASP N 1 13 ASP CA 1 13 ASP C 1 14 VAL N 105.00 165.00 115.22 100.90 139.09 4.10 21 0 "[ . 1 . 2 .]"
37 . 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 SER N 105.00 165.00 149.18 117.34 166.91 1.91 17 0 "[ . 1 . 2 .]"
38 . 1 38 LYS N 1 38 LYS CA 1 38 LYS C 1 39 VAL N 105.00 165.00 156.65 136.58 167.47 2.47 16 0 "[ . 1 . 2 .]"
39 . 1 39 VAL N 1 39 VAL CA 1 39 VAL C 1 40 HIS N 105.00 165.00 140.52 108.71 167.88 2.88 8 0 "[ . 1 . 2 .]"
40 . 1 40 HIS N 1 40 HIS CA 1 40 HIS C 1 41 LEU N 105.00 165.00 114.01 135.18 125.65 1.23 14 0 "[ . 1 . 2 .]"
41 . 1 41 LEU N 1 41 LEU CA 1 41 LEU C 1 42 LYS N 105.00 165.00 123.08 98.61 164.48 6.39 6 1 "[ .+ 1 . 2 .]"
42 . 1 42 LYS N 1 42 LYS CA 1 42 LYS C 1 43 CYS N 105.00 165.00 135.56 105.04 166.44 1.44 25 0 "[ . 1 . 2 .]"
43 . 1 90 ARG N 1 90 ARG CA 1 90 ARG C 1 91 CYS N 105.00 165.00 147.14 154.49 151.52 2.69 25 0 "[ . 1 . 2 .]"
44 . 1 91 CYS N 1 91 CYS CA 1 91 CYS C 1 92 VAL N 105.00 165.00 137.11 102.28 156.87 2.72 16 0 "[ . 1 . 2 .]"
45 . 1 92 VAL N 1 92 VAL CA 1 92 VAL C 1 93 VAL N 105.00 165.00 126.13 103.43 156.99 1.57 11 0 "[ . 1 . 2 .]"
46 . 1 93 VAL N 1 93 VAL CA 1 93 VAL C 1 94 ALA N 105.00 165.00 129.27 141.95 135.81 0.81 10 0 "[ . 1 . 2 .]"
47 . 1 111 ARG N 1 111 ARG CA 1 111 ARG C 1 112 VAL N 105.00 165.00 149.10 147.42 141.02 2.94 12 0 "[ . 1 . 2 .]"
48 . 1 112 VAL N 1 112 VAL CA 1 112 VAL C 1 113 ALA N 105.00 165.00 122.87 103.26 159.62 1.74 15 0 "[ . 1 . 2 .]"
49 . 1 113 ALA N 1 113 ALA CA 1 113 ALA C 1 114 VAL N 105.00 165.00 126.96 134.15 132.95 0.90 23 0 "[ . 1 . 2 .]"
50 . 1 114 VAL N 1 114 VAL CA 1 114 VAL C 1 115 GLU N 105.00 165.00 153.32 162.84 160.82 0.69 13 0 "[ . 1 . 2 .]"
51 . 1 115 GLU N 1 115 GLU CA 1 115 GLU C 1 116 ALA N 105.00 165.00 128.23 128.11 123.96 1.10 24 0 "[ . 1 . 2 .]"
52 . 1 116 ALA N 1 116 ALA CA 1 116 ALA C 1 117 VAL N 105.00 165.00 159.57 144.90 166.36 1.36 7 0 "[ . 1 . 2 .]"
53 . 1 117 VAL N 1 117 VAL CA 1 117 VAL C 1 118 CYS N 105.00 165.00 119.05 119.15 114.59 2.04 21 0 "[ . 1 . 2 .]"
54 . 1 118 CYS N 1 118 CYS CA 1 118 CYS C 1 119 SER N 105.00 165.00 136.44 152.83 148.00 . . 0 "[ . 1 . 2 .]"
55 . 1 6 THR C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -160.00 -80.00 -131.18 -151.29 -158.37 3.05 25 0 "[ . 1 . 2 .]"
56 . 1 16 GLU C 1 17 TYR N 1 17 TYR CA 1 17 TYR C -170.00 -70.00 -129.31 -80.18 -94.03 4.67 7 0 "[ . 1 . 2 .]"
57 . 1 27 GLU C 1 28 SER N 1 28 SER CA 1 28 SER C -170.00 -70.00 -131.84 -171.90 -69.92 1.90 10 0 "[ . 1 . 2 .]"
58 . 1 42 LYS C 1 43 CYS N 1 43 CYS CA 1 43 CYS C -160.00 -80.00 -113.27 -141.55 -82.06 . . 0 "[ . 1 . 2 .]"
59 . 1 46 GLY C 1 47 GLN N 1 47 GLN CA 1 47 GLN C -160.00 -80.00 -103.52 -116.47 -123.66 . . 0 "[ . 1 . 2 .]"
60 . 1 47 GLN C 1 48 THR N 1 48 THR CA 1 48 THR C -170.00 -70.00 -121.74 -121.95 -125.57 . . 0 "[ . 1 . 2 .]"
61 . 1 49 ILE C 1 50 SER N 1 50 SER CA 1 50 SER C -160.00 -80.00 -127.28 -130.75 -134.34 0.33 24 0 "[ . 1 . 2 .]"
62 . 1 51 ALA C 1 52 ILE N 1 52 ILE CA 1 52 ILE C -170.00 -70.00 -101.57 -124.15 -83.26 . . 0 "[ . 1 . 2 .]"
63 . 1 52 ILE C 1 53 LYS N 1 53 LYS CA 1 53 LYS C -160.00 -80.00 -88.33 -132.35 -78.14 1.86 25 0 "[ . 1 . 2 .]"
64 . 1 58 GLY C 1 59 THR N 1 59 THR CA 1 59 THR C -160.00 -80.00 -125.89 -144.03 -112.54 . . 0 "[ . 1 . 2 .]"
65 . 1 60 PRO C 1 61 LEU N 1 61 LEU CA 1 61 LEU C -160.00 -80.00 -126.38 -149.54 -96.24 . . 0 "[ . 1 . 2 .]"
66 . 1 62 GLY C 1 63 THR N 1 63 THR CA 1 63 THR C -170.00 -70.00 -135.51 -147.41 -151.09 . . 0 "[ . 1 . 2 .]"
67 . 1 65 GLY C 1 66 THR N 1 66 THR CA 1 66 THR C -160.00 -80.00 -138.90 -148.39 -154.86 . . 0 "[ . 1 . 2 .]"
68 . 1 71 GLU C 1 72 CYS N 1 72 CYS CA 1 72 CYS C -160.00 -80.00 -114.00 -104.30 -107.14 . . 0 "[ . 1 . 2 .]"
69 . 1 75 ILE C 1 76 ASN N 1 76 ASN CA 1 76 ASN C -160.00 -80.00 -131.85 -161.05 -82.36 1.05 7 0 "[ . 1 . 2 .]"
70 . 1 84 LYS C 1 85 CYS N 1 85 CYS CA 1 85 CYS C -160.00 -80.00 -156.54 -160.95 -162.20 4.39 24 0 "[ . 1 . 2 .]"
71 . 1 87 GLY C 1 88 LEU N 1 88 LEU CA 1 88 LEU C -160.00 -80.00 -132.57 -139.77 -142.19 . . 0 "[ . 1 . 2 .]"
72 . 1 99 ASN C 1 100 PHE N 1 100 PHE CA 1 100 PHE C -160.00 -80.00 -100.26 -105.14 -107.07 2.74 21 0 "[ . 1 . 2 .]"
73 . 1 107 GLU C 1 108 VAL N 1 108 VAL CA 1 108 VAL C -160.00 -80.00 -129.92 -133.95 -136.05 . . 0 "[ . 1 . 2 .]"
74 . 1 109 MET C 1 110 LYS N 1 110 LYS CA 1 110 LYS C -170.00 -70.00 -123.05 -170.93 -71.69 0.93 25 0 "[ . 1 . 2 .]"
75 . 1 118 CYS C 1 119 SER N 1 119 SER CA 1 119 SER C -170.00 -70.00 -140.64 -171.52 -99.17 1.52 14 0 "[ . 1 . 2 .]"
stop_
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