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 |
|
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378417 |
1h2o   |
5490 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1h2o
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 71
_TA_constraint_stats_list.Viol_count 97
_TA_constraint_stats_list.Viol_total 268.67
_TA_constraint_stats_list.Viol_max 0.44
_TA_constraint_stats_list.Viol_rms 0.04
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.12
_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 1 GLY C 1 2 VAL N 1 2 VAL CA 1 2 VAL C -160.00 -80.00 -110.91 -140.21 -79.96 0.04 6 0 "[ . 1 . 2 ]"
2 . 1 4 THR C 1 5 TYR N 1 5 TYR CA 1 5 TYR C -160.00 -80.00 -121.60 -120.60 -123.38 . . 0 "[ . 1 . 2 ]"
3 . 1 5 TYR C 1 6 GLU N 1 6 GLU CA 1 6 GLU C -160.00 -80.00 -135.00 -144.70 -110.66 . . 0 "[ . 1 . 2 ]"
4 . 1 6 GLU C 1 7 SER N 1 7 SER CA 1 7 SER C -160.00 -80.00 -131.38 -123.23 -125.51 . . 0 "[ . 1 . 2 ]"
5 . 1 7 SER C 1 8 GLU N 1 8 GLU CA 1 8 GLU C -160.00 -80.00 -137.84 -137.28 -142.14 . . 0 "[ . 1 . 2 ]"
6 . 1 8 GLU C 1 9 PHE N 1 9 PHE CA 1 9 PHE C -160.00 -80.00 -148.47 -146.03 -147.19 . . 0 "[ . 1 . 2 ]"
7 . 1 9 PHE C 1 10 THR N 1 10 THR CA 1 10 THR C -160.00 -80.00 -140.33 -142.16 -142.37 . . 0 "[ . 1 . 2 ]"
8 . 1 10 THR C 1 11 SER N 1 11 SER CA 1 11 SER C -160.00 -80.00 -156.05 -157.36 -158.03 0.05 22 0 "[ . 1 . 2 ]"
9 . 1 17 ARG C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -80.00 -40.00 -68.95 -75.21 -57.13 . . 0 "[ . 1 . 2 ]"
10 . 1 18 LEU C 1 19 PHE N 1 19 PHE CA 1 19 PHE C -80.00 -40.00 -64.75 -63.02 -63.69 . . 0 "[ . 1 . 2 ]"
11 . 1 19 PHE C 1 20 LYS N 1 20 LYS CA 1 20 LYS C -80.00 -40.00 -51.89 -58.46 -46.60 . . 0 "[ . 1 . 2 ]"
12 . 1 20 LYS C 1 21 ALA N 1 21 ALA CA 1 21 ALA C -80.00 -40.00 -75.52 -80.04 -67.75 0.04 7 0 "[ . 1 . 2 ]"
13 . 1 22 PHE C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -160.00 -80.00 -103.36 -98.84 -100.30 . . 0 "[ . 1 . 2 ]"
14 . 1 23 VAL C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -80.00 -40.00 -74.39 -69.50 -76.43 0.14 21 0 "[ . 1 . 2 ]"
15 . 1 26 ALA C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -80.00 -40.00 -68.85 -80.08 -56.54 0.08 15 0 "[ . 1 . 2 ]"
16 . 1 32 LYS C 1 33 ILE N 1 33 ILE CA 1 33 ILE C -80.00 -40.00 -79.95 -80.14 -80.19 0.21 14 0 "[ . 1 . 2 ]"
17 . 1 36 GLN C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -160.00 -80.00 -97.01 -114.65 -85.54 . . 0 "[ . 1 . 2 ]"
18 . 1 40 HIS C 1 41 SER N 1 41 SER CA 1 41 SER C -160.00 -80.00 -128.89 -138.13 -139.97 . . 0 "[ . 1 . 2 ]"
19 . 1 41 SER C 1 42 GLU N 1 42 GLU CA 1 42 GLU C -160.00 -80.00 -136.39 -136.44 -137.56 . . 0 "[ . 1 . 2 ]"
20 . 1 43 ILE C 1 44 LEU N 1 44 LEU CA 1 44 LEU C -160.00 -80.00 -111.55 -121.77 -97.50 . . 0 "[ . 1 . 2 ]"
21 . 1 46 GLY C 1 47 ASP N 1 47 ASP CA 1 47 ASP C -160.00 -80.00 -153.33 -152.72 -153.81 . . 0 "[ . 1 . 2 ]"
22 . 1 51 GLY C 1 52 THR N 1 52 THR CA 1 52 THR C -80.00 -40.00 -71.34 -76.88 -66.59 . . 0 "[ . 1 . 2 ]"
23 . 1 52 THR C 1 53 ILE N 1 53 ILE CA 1 53 ILE C -160.00 -80.00 -132.74 -138.46 -126.85 . . 0 "[ . 1 . 2 ]"
24 . 1 53 ILE C 1 54 LYS N 1 54 LYS CA 1 54 LYS C -160.00 -80.00 -105.27 -105.53 -106.01 . . 0 "[ . 1 . 2 ]"
25 . 1 54 LYS C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -160.00 -80.00 -101.12 -98.42 -100.79 . . 0 "[ . 1 . 2 ]"
26 . 1 55 LYS C 1 56 ILE N 1 56 ILE CA 1 56 ILE C -160.00 -80.00 -80.01 -80.45 -79.86 0.14 22 0 "[ . 1 . 2 ]"
27 . 1 66 TYR C 1 67 VAL N 1 67 VAL CA 1 67 VAL C -160.00 -80.00 -138.84 -140.54 -141.08 . . 0 "[ . 1 . 2 ]"
28 . 1 67 VAL C 1 68 LYS N 1 68 LYS CA 1 68 LYS C -160.00 -80.00 -128.22 -135.56 -119.07 . . 0 "[ . 1 . 2 ]"
29 . 1 68 LYS C 1 69 HIS N 1 69 HIS CA 1 69 HIS C -160.00 -80.00 -105.96 -98.32 -103.36 . . 0 "[ . 1 . 2 ]"
30 . 1 69 HIS C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -160.00 -80.00 -98.52 -100.43 -101.98 . . 0 "[ . 1 . 2 ]"
31 . 1 70 LYS C 1 71 ILE N 1 71 ILE CA 1 71 ILE C -80.00 -40.00 -54.42 -66.22 -42.38 . . 0 "[ . 1 . 2 ]"
32 . 1 71 ILE C 1 72 ASP N 1 72 ASP CA 1 72 ASP C -160.00 -80.00 -104.24 -107.49 -108.83 . . 0 "[ . 1 . 2 ]"
33 . 1 75 ASP C 1 76 LYS N 1 76 LYS CA 1 76 LYS C -80.00 -40.00 -62.17 -58.93 -59.94 . . 0 "[ . 1 . 2 ]"
34 . 1 77 GLU C 1 78 ASN N 1 78 ASN CA 1 78 ASN C -160.00 -80.00 -106.05 -104.15 -104.65 . . 0 "[ . 1 . 2 ]"
35 . 1 79 TYR C 1 80 SER N 1 80 SER CA 1 80 SER C -160.00 -80.00 -124.10 -132.33 -116.55 . . 0 "[ . 1 . 2 ]"
36 . 1 80 SER C 1 81 TYR N 1 81 TYR CA 1 81 TYR C -160.00 -80.00 -143.66 -156.80 -137.22 . . 0 "[ . 1 . 2 ]"
37 . 1 83 TYR C 1 84 THR N 1 84 THR CA 1 84 THR C -160.00 -80.00 -126.31 -135.62 -121.31 . . 0 "[ . 1 . 2 ]"
38 . 1 88 GLY C 1 89 ASP N 1 89 ASP CA 1 89 ASP C -80.00 -40.00 -57.11 -73.27 -42.34 . . 0 "[ . 1 . 2 ]"
39 . 1 93 ASP C 1 94 THR N 1 94 THR CA 1 94 THR C -160.00 -80.00 -104.46 -118.18 -131.31 0.05 17 0 "[ . 1 . 2 ]"
40 . 1 94 THR C 1 95 LEU N 1 95 LEU CA 1 95 LEU C -160.00 -80.00 -100.07 -119.55 -79.88 0.12 22 0 "[ . 1 . 2 ]"
41 . 1 95 LEU C 1 96 GLU N 1 96 GLU CA 1 96 GLU C -160.00 -80.00 -141.22 -139.35 -140.05 . . 0 "[ . 1 . 2 ]"
42 . 1 96 GLU C 1 97 LYS N 1 97 LYS CA 1 97 LYS C -80.00 -40.00 -80.27 -80.21 -80.24 0.44 6 0 "[ . 1 . 2 ]"
43 . 1 97 LYS C 1 98 ILE N 1 98 ILE CA 1 98 ILE C -160.00 -80.00 -123.80 -138.66 -115.37 . . 0 "[ . 1 . 2 ]"
44 . 1 98 ILE C 1 99 SER N 1 99 SER CA 1 99 SER C -160.00 -80.00 -118.89 -124.99 -107.37 . . 0 "[ . 1 . 2 ]"
45 . 1 99 SER C 1 100 TYR N 1 100 TYR CA 1 100 TYR C -160.00 -80.00 -124.18 -131.99 -119.27 . . 0 "[ . 1 . 2 ]"
46 . 1 100 TYR C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -160.00 -80.00 -137.59 -135.81 -136.24 . . 0 "[ . 1 . 2 ]"
47 . 1 102 THR C 1 103 LYS N 1 103 LYS CA 1 103 LYS C -160.00 -80.00 -137.31 -149.66 -116.86 . . 0 "[ . 1 . 2 ]"
48 . 1 103 LYS C 1 104 LEU N 1 104 LEU CA 1 104 LEU C -160.00 -80.00 -119.60 -117.52 -118.60 . . 0 "[ . 1 . 2 ]"
49 . 1 104 LEU C 1 105 VAL N 1 105 VAL CA 1 105 VAL C -160.00 -80.00 -150.28 -153.07 -146.05 . . 0 "[ . 1 . 2 ]"
50 . 1 106 ALA C 1 107 SER N 1 107 SER CA 1 107 SER C -160.00 -80.00 -109.39 -122.48 -91.79 . . 0 "[ . 1 . 2 ]"
51 . 1 111 GLY C 1 112 SER N 1 112 SER CA 1 112 SER C -160.00 -80.00 -133.69 -155.71 -118.53 . . 0 "[ . 1 . 2 ]"
52 . 1 112 SER C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -160.00 -80.00 -86.72 -92.90 -79.90 0.10 9 0 "[ . 1 . 2 ]"
53 . 1 114 ILE C 1 115 LYS N 1 115 LYS CA 1 115 LYS C -160.00 -80.00 -107.55 -106.70 -107.96 . . 0 "[ . 1 . 2 ]"
54 . 1 115 LYS C 1 116 SER N 1 116 SER CA 1 116 SER C -160.00 -80.00 -114.26 -116.91 -120.46 . . 0 "[ . 1 . 2 ]"
55 . 1 116 SER C 1 117 THR N 1 117 THR CA 1 117 THR C -160.00 -80.00 -155.10 -156.73 -157.87 0.13 18 0 "[ . 1 . 2 ]"
56 . 1 117 THR C 1 118 SER N 1 118 SER CA 1 118 SER C -160.00 -80.00 -135.34 -136.25 -143.58 . . 0 "[ . 1 . 2 ]"
57 . 1 118 SER C 1 119 HIS N 1 119 HIS CA 1 119 HIS C -160.00 -80.00 -134.48 -139.14 -140.15 . . 0 "[ . 1 . 2 ]"
58 . 1 136 GLY C 1 137 LYS N 1 137 LYS CA 1 137 LYS C -80.00 -40.00 -68.55 -79.50 -60.53 . . 0 "[ . 1 . 2 ]"
59 . 1 138 GLU C 1 139 LYS N 1 139 LYS CA 1 139 LYS C -80.00 -40.00 -69.82 -78.94 -56.88 . . 0 "[ . 1 . 2 ]"
60 . 1 140 ALA C 1 141 SER N 1 141 SER CA 1 141 SER C -80.00 -40.00 -61.93 -65.26 -66.48 . . 0 "[ . 1 . 2 ]"
61 . 1 141 SER C 1 142 ASN N 1 142 ASN CA 1 142 ASN C -80.00 -40.00 -56.28 -61.52 -49.43 . . 0 "[ . 1 . 2 ]"
62 . 1 143 LEU C 1 144 PHE N 1 144 PHE CA 1 144 PHE C -80.00 -40.00 -59.34 -64.68 -52.90 . . 0 "[ . 1 . 2 ]"
63 . 1 144 PHE C 1 145 LYS N 1 145 LYS CA 1 145 LYS C -80.00 -40.00 -72.67 -73.64 -74.53 . . 0 "[ . 1 . 2 ]"
64 . 1 147 ILE C 1 148 GLU N 1 148 GLU CA 1 148 GLU C -80.00 -40.00 -54.93 -47.85 -48.36 . . 0 "[ . 1 . 2 ]"
65 . 1 148 GLU C 1 149 THR N 1 149 THR CA 1 149 THR C -80.00 -40.00 -69.48 -63.72 -64.68 . . 0 "[ . 1 . 2 ]"
66 . 1 149 THR C 1 150 TYR N 1 150 TYR CA 1 150 TYR C -80.00 -40.00 -55.76 -52.07 -54.19 . . 0 "[ . 1 . 2 ]"
67 . 1 150 TYR C 1 151 LEU N 1 151 LEU CA 1 151 LEU C -80.00 -40.00 -78.57 -80.16 -72.24 0.16 9 0 "[ . 1 . 2 ]"
68 . 1 151 LEU C 1 152 LYS N 1 152 LYS CA 1 152 LYS C -80.00 -40.00 -63.89 -72.65 -57.20 . . 0 "[ . 1 . 2 ]"
69 . 1 153 GLY C 1 154 HIS N 1 154 HIS CA 1 154 HIS C -160.00 -80.00 -107.60 -114.18 -105.53 . . 0 "[ . 1 . 2 ]"
70 . 1 155 PRO C 1 156 ASP N 1 156 ASP CA 1 156 ASP C -160.00 -80.00 -113.49 -113.95 -114.19 . . 0 "[ . 1 . 2 ]"
71 . 1 158 TYR C 1 159 ASN N 1 159 ASN CA 1 159 ASN C -160.00 -80.00 -130.79 -131.37 -135.01 . . 0 "[ . 1 . 2 ]"
stop_
save_
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