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 |
|
|
377775 |
1gd5   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1gd5
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 60
_TA_constraint_stats_list.Viol_count 219
_TA_constraint_stats_list.Viol_total 2704.92
_TA_constraint_stats_list.Viol_max 1.90
_TA_constraint_stats_list.Viol_rms 0.31
_TA_constraint_stats_list.Viol_average_all_restraints 0.11
_TA_constraint_stats_list.Viol_average_violations_only 0.62
_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 PHI 1 7 PHE C 1 8 ILE N 1 8 ILE CA 1 8 ILE C -150.00 -90.00 -111.72 -130.90 -89.99 0.01 20 0 "[ . 1 . 2]"
2 PHI 1 8 ILE C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -150.00 -90.00 -98.48 -112.11 -89.86 0.14 20 0 "[ . 1 . 2]"
3 PHI 1 10 HIS C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -150.00 -90.00 -114.67 -110.96 -112.59 . . 0 "[ . 1 . 2]"
4 PHI 1 11 ILE C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -150.00 -90.00 -140.03 -140.86 -141.62 . . 0 "[ . 1 . 2]"
5 PHI 1 12 ALA C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -150.00 -90.00 -120.38 -138.59 -89.87 0.13 20 0 "[ . 1 . 2]"
6 PHI 1 13 LEU C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -150.00 -90.00 -92.29 -96.27 -99.88 0.57 15 0 "[ . 1 . 2]"
7 PHI 1 15 GLY C 1 16 PHE N 1 16 PHE CA 1 16 PHE C -150.00 -90.00 -89.08 -89.11 -89.15 1.28 3 0 "[ . 1 . 2]"
8 PHI 1 17 GLU C 1 18 LYS N 1 18 LYS CA 1 18 LYS C -150.00 -90.00 -132.28 -150.09 -115.28 0.09 7 0 "[ . 1 . 2]"
9 PHI 1 18 LYS C 1 19 ARG N 1 19 ARG CA 1 19 ARG C -150.00 -90.00 -117.73 -114.15 -116.98 . . 0 "[ . 1 . 2]"
10 PHI 1 19 ARG C 1 20 PHE N 1 20 PHE CA 1 20 PHE C -150.00 -90.00 -89.13 -89.84 -88.10 1.90 18 0 "[ . 1 . 2]"
11 PHI 1 20 PHE C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -150.00 -90.00 -133.53 -133.53 -133.98 . . 0 "[ . 1 . 2]"
12 PHI 1 26 TYR C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -150.00 -90.00 -132.39 -129.71 -131.26 . . 0 "[ . 1 . 2]"
13 PHI 1 27 VAL C 1 28 TYR N 1 28 TYR CA 1 28 TYR C -150.00 -90.00 -110.74 -119.69 -102.51 . . 0 "[ . 1 . 2]"
14 PHI 1 29 MET C 1 30 PHE N 1 30 PHE CA 1 30 PHE C -150.00 -90.00 -109.01 -111.92 -103.83 . . 0 "[ . 1 . 2]"
15 PHI 1 30 PHE C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -150.00 -90.00 -109.25 -102.40 -102.92 . . 0 "[ . 1 . 2]"
16 PHI 1 31 LEU C 1 32 VAL N 1 32 VAL CA 1 32 VAL C -150.00 -90.00 -106.97 -115.26 -99.58 . . 0 "[ . 1 . 2]"
17 PHI 1 32 VAL C 1 33 LYS N 1 33 LYS CA 1 33 LYS C -150.00 -90.00 -115.53 -123.32 -110.90 . . 0 "[ . 1 . 2]"
18 PHI 1 33 LYS C 1 34 TRP N 1 34 TRP CA 1 34 TRP C -150.00 -90.00 -94.07 -100.21 -89.91 0.09 15 0 "[ . 1 . 2]"
19 PHI 1 34 TRP C 1 35 GLN N 1 35 GLN CA 1 35 GLN C -90.00 -30.00 -88.44 -90.32 -83.36 0.32 9 0 "[ . 1 . 2]"
20 PHI 1 35 GLN C 1 36 ASP N 1 36 ASP CA 1 36 ASP C -150.00 -90.00 -128.58 -135.81 -117.79 . . 0 "[ . 1 . 2]"
21 PHI 1 39 GLU C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -150.00 -90.00 -146.34 -150.47 -137.86 0.47 13 0 "[ . 1 . 2]"
22 PHI 1 40 LYS C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -150.00 -90.00 -112.86 -124.44 -93.80 . . 0 "[ . 1 . 2]"
23 PHI 1 41 VAL C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -150.00 -90.00 -148.31 -150.38 -141.95 0.38 20 0 "[ . 1 . 2]"
24 PHI 1 42 VAL C 1 43 TYR N 1 43 TYR CA 1 43 TYR C -150.00 -90.00 -109.79 -118.42 -90.25 . . 0 "[ . 1 . 2]"
25 PHI 1 43 TYR C 1 44 ARG N 1 44 ARG CA 1 44 ARG C -150.00 -90.00 -139.01 -145.02 -130.45 . . 0 "[ . 1 . 2]"
26 PHI 1 44 ARG C 1 45 ARG N 1 45 ARG CA 1 45 ARG C -150.00 -90.00 -125.50 -111.58 -118.38 0.23 8 0 "[ . 1 . 2]"
27 PHI 1 49 ILE C 1 50 TYR N 1 50 TYR CA 1 50 TYR C -90.00 -30.00 -65.18 -65.19 -65.47 . . 0 "[ . 1 . 2]"
28 PHI 1 55 THR C 1 56 LEU N 1 56 LEU CA 1 56 LEU C -90.00 -30.00 -57.54 -57.38 -57.52 . . 0 "[ . 1 . 2]"
29 PHI 1 59 MET C 1 60 PHE N 1 60 PHE CA 1 60 PHE C -150.00 -90.00 -99.93 -99.87 -100.68 . . 0 "[ . 1 . 2]"
30 PHI 1 63 GLU C 1 64 ALA N 1 64 ALA CA 1 64 ALA C -150.00 -90.00 -125.11 -123.36 -124.84 . . 0 "[ . 1 . 2]"
31 PHI 1 65 GLY C 1 66 ALA N 1 66 ALA CA 1 66 ALA C -90.00 -30.00 -86.38 -89.32 -83.33 . . 0 "[ . 1 . 2]"
32 PHI 1 66 ALA C 1 67 ILE N 1 67 ILE CA 1 67 ILE C -150.00 -90.00 -111.71 -117.08 -102.57 . . 0 "[ . 1 . 2]"
33 PHI 1 67 ILE C 1 68 ASN N 1 68 ASN CA 1 68 ASN C -150.00 -90.00 -88.80 -89.25 -88.35 1.65 13 0 "[ . 1 . 2]"
34 PHI 1 70 GLU C 1 71 ASN N 1 71 ASN CA 1 71 ASN C -150.00 -90.00 -111.33 -114.59 -104.42 . . 0 "[ . 1 . 2]"
35 PHI 1 71 ASN C 1 72 ARG N 1 72 ARG CA 1 72 ARG C -90.00 -30.00 -71.04 -75.38 -66.53 . . 0 "[ . 1 . 2]"
36 PHI 1 72 ARG C 1 73 ILE N 1 73 ILE CA 1 73 ILE C -150.00 -90.00 -128.35 -118.89 -129.34 . . 0 "[ . 1 . 2]"
37 PHI 1 78 PRO C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -90.00 -30.00 -81.31 -90.89 -62.02 0.89 7 0 "[ . 1 . 2]"
38 PHI 1 83 PHE C 1 84 ASP N 1 84 ASP CA 1 84 ASP C -90.00 -30.00 -46.61 -29.77 -29.79 0.49 7 0 "[ . 1 . 2]"
39 PHI 1 86 GLN C 1 87 ARG N 1 87 ARG CA 1 87 ARG C -150.00 -90.00 -88.95 -88.82 -88.87 1.43 12 0 "[ . 1 . 2]"
40 PHI 1 87 ARG C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -150.00 -90.00 -91.40 -102.20 -89.18 0.82 8 0 "[ . 1 . 2]"
41 PHI 1 88 ALA C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -90.00 -30.00 -69.43 -90.14 -61.09 0.14 3 0 "[ . 1 . 2]"
42 PHI 1 91 ASN C 1 92 ARG N 1 92 ARG CA 1 92 ARG C -90.00 -30.00 -64.29 -73.36 -58.12 . . 0 "[ . 1 . 2]"
43 PHI 1 94 GLY C 1 95 THR N 1 95 THR CA 1 95 THR C -90.00 -30.00 -60.16 -62.07 -57.16 . . 0 "[ . 1 . 2]"
44 PHI 1 97 THR C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -150.00 -90.00 -88.87 -88.83 -88.87 1.41 19 0 "[ . 1 . 2]"
45 PHI 1 99 TYR C 1 100 CYS N 1 100 CYS CA 1 100 CYS C -90.00 -30.00 -59.85 -59.66 -60.33 . . 0 "[ . 1 . 2]"
46 PHI 1 101 SER C 1 102 THR N 1 102 THR CA 1 102 THR C -90.00 -30.00 -82.12 -84.44 -86.59 . . 0 "[ . 1 . 2]"
47 PHI 1 102 THR C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -90.00 -30.00 -60.97 -60.45 -60.85 . . 0 "[ . 1 . 2]"
48 PHI 1 103 LEU C 1 104 MET N 1 104 MET CA 1 104 MET C -90.00 -30.00 -87.64 -90.87 -76.66 0.87 12 0 "[ . 1 . 2]"
49 PHI 1 104 MET C 1 105 SER N 1 105 SER CA 1 105 SER C -150.00 -90.00 -92.81 -115.24 -89.30 0.70 4 0 "[ . 1 . 2]"
50 PHI 1 105 SER C 1 106 LEU N 1 106 LEU CA 1 106 LEU C -90.00 -30.00 -30.85 -36.73 -29.30 0.70 20 0 "[ . 1 . 2]"
51 PHI 1 107 PRO C 1 108 THR N 1 108 THR CA 1 108 THR C -90.00 -30.00 -84.44 -87.51 -78.08 . . 0 "[ . 1 . 2]"
52 PHI 1 109 LYS C 1 110 ILE N 1 110 ILE CA 1 110 ILE C -150.00 -90.00 -91.89 -89.74 -89.81 0.59 6 0 "[ . 1 . 2]"
53 PHI 1 116 LEU C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -90.00 -30.00 -51.76 -51.27 -51.69 . . 0 "[ . 1 . 2]"
54 PHI 1 117 LEU C 1 118 ASP N 1 118 ASP CA 1 118 ASP C -90.00 -30.00 -74.95 -77.80 -68.91 . . 0 "[ . 1 . 2]"
55 PHI 1 118 ASP C 1 119 PHE N 1 119 PHE CA 1 119 PHE C -90.00 -30.00 -83.85 -84.59 -85.19 . . 0 "[ . 1 . 2]"
56 PHI 1 119 PHE C 1 120 PHE N 1 120 PHE CA 1 120 PHE C -150.00 -90.00 -94.38 -99.72 -89.78 0.22 8 0 "[ . 1 . 2]"
57 PHI 1 120 PHE C 1 121 LYS N 1 121 LYS CA 1 121 LYS C -90.00 -30.00 -60.99 -61.05 -61.93 . . 0 "[ . 1 . 2]"
58 PHI 1 125 ASP C 1 126 ASP N 1 126 ASP CA 1 126 ASP C -150.00 -90.00 -100.04 -107.93 -89.74 0.26 11 0 "[ . 1 . 2]"
59 PHI 1 126 ASP C 1 127 LEU N 1 127 LEU CA 1 127 LEU C -150.00 -90.00 -141.99 -140.93 -142.11 . . 0 "[ . 1 . 2]"
60 PHI 1 127 LEU C 1 128 LYS N 1 128 LYS CA 1 128 LYS C -150.00 -90.00 -148.42 -147.11 -147.88 0.53 10 0 "[ . 1 . 2]"
stop_
save_
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