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 |
|
|
388059 |
1mut   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1mut
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 65
_TA_constraint_stats_list.Viol_count 175
_TA_constraint_stats_list.Viol_total 3420.41
_TA_constraint_stats_list.Viol_max 4.53
_TA_constraint_stats_list.Viol_rms 0.64
_TA_constraint_stats_list.Viol_average_all_restraints 0.23
_TA_constraint_stats_list.Viol_average_violations_only 1.30
_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 . 1 127 LYS C 1 128 ARG N 1 128 ARG CA 1 128 ARG C -160.00 -80.00 -91.17 -119.63 -78.77 1.23 13 0 "[ . 1 .]"
2 . 1 126 LEU C 1 127 LYS N 1 127 LYS CA 1 127 LYS C -80.00 -40.00 -58.52 -71.33 -47.59 . . 0 "[ . 1 .]"
3 . 1 125 LYS C 1 126 LEU N 1 126 LEU CA 1 126 LEU C -80.00 -40.00 -64.49 -58.06 -63.01 0.87 15 0 "[ . 1 .]"
4 . 1 124 ALA C 1 125 LYS N 1 125 LYS CA 1 125 LYS C -80.00 -40.00 -71.85 -66.85 -70.49 0.73 13 0 "[ . 1 .]"
5 . 1 123 ILE C 1 124 ALA N 1 124 ALA CA 1 124 ALA C -80.00 -40.00 -57.80 -74.22 -48.92 . . 0 "[ . 1 .]"
6 . 1 122 VAL C 1 123 ILE N 1 123 ILE CA 1 123 ILE C -80.00 -40.00 -53.54 -64.06 -43.84 . . 0 "[ . 1 .]"
7 . 1 121 PRO C 1 122 VAL N 1 122 VAL CA 1 122 VAL C -160.00 -80.00 -97.88 -101.40 -101.79 . . 0 "[ . 1 .]"
8 . 1 119 ASN C 1 120 GLU N 1 120 GLU CA 1 120 GLU C -80.00 -40.00 -65.81 -75.46 -47.09 . . 0 "[ . 1 .]"
9 . 1 114 ASP C 1 115 PHE N 1 115 PHE CA 1 115 PHE C -160.00 -80.00 -107.70 -89.32 -90.58 0.50 13 0 "[ . 1 .]"
10 . 1 113 ASP C 1 114 ASP N 1 114 ASP CA 1 114 ASP C -160.00 -80.00 -82.01 -96.85 -76.69 3.31 15 0 "[ . 1 .]"
11 . 1 110 LEU C 1 111 ASN N 1 111 ASN CA 1 111 ASN C -160.00 -80.00 -125.65 -92.44 -113.90 1.73 4 0 "[ . 1 .]"
12 . 1 104 TRP C 1 105 MET N 1 105 MET CA 1 105 MET C -160.00 -80.00 -92.56 -110.37 -80.46 . . 0 "[ . 1 .]"
13 . 1 103 GLU C 1 104 TRP N 1 104 TRP CA 1 104 TRP C -160.00 -80.00 -90.93 -107.47 -77.99 2.01 5 0 "[ . 1 .]"
14 . 1 102 GLY C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -160.00 -80.00 -146.34 -125.81 -138.07 1.58 13 0 "[ . 1 .]"
15 . 1 99 GLY C 1 100 GLN N 1 100 GLN CA 1 100 GLN C -160.00 -80.00 -110.53 -103.15 -109.09 . . 0 "[ . 1 .]"
16 . 1 92 GLY C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -160.00 -80.00 -105.95 -131.19 -79.13 0.87 7 0 "[ . 1 .]"
17 . 1 90 TRP C 1 91 GLU N 1 91 GLU CA 1 91 GLU C -160.00 -80.00 -125.60 -147.53 -90.89 . . 0 "[ . 1 .]"
18 . 1 88 GLU C 1 89 ARG N 1 89 ARG CA 1 89 ARG C -160.00 -80.00 -153.11 -162.16 -162.35 2.93 9 0 "[ . 1 .]"
19 . 1 84 PHE C 1 85 TRP N 1 85 TRP CA 1 85 TRP C -160.00 -80.00 -89.38 -91.13 -96.40 0.32 12 0 "[ . 1 .]"
20 . 1 83 TRP C 1 84 PHE N 1 84 PHE CA 1 84 PHE C -160.00 -80.00 -121.30 -129.07 -130.59 0.27 11 0 "[ . 1 .]"
21 . 1 82 LEU C 1 83 TRP N 1 83 TRP CA 1 83 TRP C -160.00 -80.00 -115.13 -123.45 -124.48 0.14 15 0 "[ . 1 .]"
22 . 1 81 THR C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -160.00 -80.00 -115.61 -120.77 -129.34 0.11 5 0 "[ . 1 .]"
23 . 1 80 ILE C 1 81 THR N 1 81 THR CA 1 81 THR C -160.00 -80.00 -114.73 -115.85 -116.69 0.67 3 0 "[ . 1 .]"
24 . 1 79 HIS C 1 80 ILE N 1 80 ILE CA 1 80 ILE C -160.00 -80.00 -107.01 -101.92 -106.16 1.09 10 0 "[ . 1 .]"
25 . 1 74 GLU C 1 75 PHE N 1 75 PHE CA 1 75 PHE C -160.00 -80.00 -80.95 -84.01 -88.50 1.17 7 0 "[ . 1 .]"
26 . 1 73 TYR C 1 74 GLU N 1 74 GLU CA 1 74 GLU C -160.00 -80.00 -134.62 -110.94 -140.73 1.05 5 0 "[ . 1 .]"
27 . 1 72 GLU C 1 73 TYR N 1 73 TYR CA 1 73 TYR C -160.00 -80.00 -139.59 -154.57 -96.29 . . 0 "[ . 1 .]"
28 . 1 71 LEU C 1 72 GLU N 1 72 GLU CA 1 72 GLU C -160.00 -80.00 -152.04 -149.62 -153.42 1.02 9 0 "[ . 1 .]"
29 . 1 70 LYS C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -160.00 -80.00 -119.32 -147.51 -96.90 . . 0 "[ . 1 .]"
30 . 1 69 GLU C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -160.00 -80.00 -111.49 -145.86 -86.35 . . 0 "[ . 1 .]"
31 . 1 65 PHE C 1 66 SER N 1 66 SER CA 1 66 SER C -160.00 -80.00 -161.89 -164.38 -157.51 4.38 11 0 "[ . 1 .]"
32 . 1 62 PRO C 1 63 GLN N 1 63 GLN CA 1 63 GLN C -160.00 -80.00 -97.06 -162.88 -79.55 2.88 8 0 "[ . 1 .]"
33 . 1 59 GLY C 1 60 ILE N 1 60 ILE CA 1 60 ILE C -160.00 -80.00 -92.71 -83.19 -90.12 0.32 8 0 "[ . 1 .]"
34 . 1 57 GLU C 1 58 VAL N 1 58 VAL CA 1 58 VAL C -160.00 -80.00 -121.59 -114.04 -114.18 . . 0 "[ . 1 .]"
35 . 1 55 GLN C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -80.00 -40.00 -79.94 -81.88 -72.88 1.88 2 0 "[ . 1 .]"
36 . 1 54 LEU C 1 55 GLN N 1 55 GLN CA 1 55 GLN C -80.00 -40.00 -76.74 -81.56 -81.79 2.64 7 0 "[ . 1 .]"
37 . 1 53 GLU C 1 54 LEU N 1 54 LEU CA 1 54 LEU C -80.00 -40.00 -70.14 -80.50 -54.06 0.50 14 0 "[ . 1 .]"
38 . 1 52 ARG C 1 53 GLU N 1 53 GLU CA 1 53 GLU C -80.00 -40.00 -68.77 -81.08 -52.98 1.08 12 0 "[ . 1 .]"
39 . 1 51 VAL C 1 52 ARG N 1 52 ARG CA 1 52 ARG C -80.00 -40.00 -71.32 -70.64 -73.94 1.39 6 0 "[ . 1 .]"
40 . 1 50 VAL C 1 51 VAL N 1 51 VAL CA 1 51 VAL C -80.00 -40.00 -55.81 -82.75 -39.48 2.75 15 0 "[ . 1 .]"
41 . 1 49 ALA C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -80.00 -40.00 -79.01 -83.29 -66.26 3.29 2 0 "[ . 1 .]"
42 . 1 48 GLN C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -80.00 -40.00 -56.29 -67.54 -67.63 1.98 10 0 "[ . 1 .]"
43 . 1 47 GLU C 1 48 GLN N 1 48 GLN CA 1 48 GLN C -80.00 -40.00 -53.12 -48.12 -49.62 2.37 6 0 "[ . 1 .]"
44 . 1 46 PRO C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -160.00 -80.00 -106.26 -124.01 -124.02 1.44 6 0 "[ . 1 .]"
45 . 1 44 GLU C 1 45 THR N 1 45 THR CA 1 45 THR C -160.00 -80.00 -148.29 -133.84 -142.66 0.82 3 0 "[ . 1 .]"
46 . 1 43 GLY C 1 44 GLU N 1 44 GLU CA 1 44 GLU C -160.00 -80.00 -107.10 -97.24 -106.53 0.60 11 0 "[ . 1 .]"
47 . 1 40 ILE C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -160.00 -80.00 -107.99 -113.04 -116.63 0.94 8 0 "[ . 1 .]"
48 . 1 39 LYS C 1 40 ILE N 1 40 ILE CA 1 40 ILE C -160.00 -80.00 -121.54 -121.84 -129.78 1.08 3 0 "[ . 1 .]"
49 . 1 34 GLU C 1 35 PHE N 1 35 PHE CA 1 35 PHE C -160.00 -80.00 -143.44 -162.25 -114.02 2.25 7 0 "[ . 1 .]"
50 . 1 33 LEU C 1 34 GLU N 1 34 GLU CA 1 34 GLU C -160.00 -80.00 -158.41 -164.53 -119.37 4.53 12 0 "[ . 1 .]"
51 . 1 32 LYS C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -160.00 -80.00 -111.14 -107.80 -115.11 . . 0 "[ . 1 .]"
52 . 1 31 ASN C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -160.00 -80.00 -129.21 -114.55 -131.08 . . 0 "[ . 1 .]"
53 . 1 21 THR C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -160.00 -80.00 -141.51 -160.67 -109.89 0.67 10 0 "[ . 1 .]"
54 . 1 20 ILE C 1 21 THR N 1 21 THR CA 1 21 THR C -160.00 -80.00 -132.95 -132.11 -141.01 . . 0 "[ . 1 .]"
55 . 1 19 PHE C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -160.00 -80.00 -87.94 -80.06 -81.16 2.19 10 0 "[ . 1 .]"
56 . 1 17 GLU C 1 18 ILE N 1 18 ILE CA 1 18 ILE C -160.00 -80.00 -114.98 -105.70 -110.48 . . 0 "[ . 1 .]"
57 . 1 16 ASN C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -160.00 -80.00 -130.86 -146.50 -89.39 . . 0 "[ . 1 .]"
58 . 1 14 GLU C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -160.00 -80.00 -98.98 -111.15 -132.68 0.90 13 0 "[ . 1 .]"
59 . 1 12 ARG C 1 13 ASN N 1 13 ASN CA 1 13 ASN C -160.00 -80.00 -124.15 -163.83 -89.74 3.83 9 0 "[ . 1 .]"
60 . 1 11 ILE C 1 12 ARG N 1 12 ARG CA 1 12 ARG C -160.00 -80.00 -144.39 -161.50 -78.08 1.92 11 0 "[ . 1 .]"
61 . 1 9 GLY C 1 10 ILE N 1 10 ILE CA 1 10 ILE C -160.00 -80.00 -93.39 -94.33 -96.98 3.58 6 0 "[ . 1 .]"
62 . 1 7 ALA C 1 8 VAL N 1 8 VAL CA 1 8 VAL C -160.00 -80.00 -114.41 -102.32 -106.92 . . 0 "[ . 1 .]"
63 . 1 6 ILE C 1 7 ALA N 1 7 ALA CA 1 7 ALA C -160.00 -80.00 -132.40 -117.79 -125.74 . . 0 "[ . 1 .]"
64 . 1 5 GLN C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -160.00 -80.00 -122.42 -152.02 -99.42 . . 0 "[ . 1 .]"
65 . 1 3 LYS C 1 4 LEU N 1 4 LEU CA 1 4 LEU C -160.00 -80.00 -123.80 -115.61 -116.43 2.43 3 0 "[ . 1 .]"
stop_
save_
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