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 |
|
|
486510 |
3phy   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_3phy
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 317
_TA_constraint_stats_list.Viol_total 10003.45
_TA_constraint_stats_list.Viol_max 8.04
_TA_constraint_stats_list.Viol_rms 0.63
_TA_constraint_stats_list.Viol_average_all_restraints 0.20
_TA_constraint_stats_list.Viol_average_violations_only 1.21
_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 11 ILE C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -95.00 -35.00 -40.02 -48.34 -34.19 0.81 19 0 "[ . 1 . 2 . ]"
2 . 1 12 GLU C 1 13 ASN N 1 13 ASN CA 1 13 ASN C -95.00 -35.00 -82.01 -94.29 -63.69 . . 0 "[ . 1 . 2 . ]"
3 . 1 13 ASN C 1 14 THR N 1 14 THR CA 1 14 THR C -95.00 -35.00 -69.03 -62.85 -65.88 . . 0 "[ . 1 . 2 . ]"
4 . 1 14 THR C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -95.00 -35.00 -81.34 -61.03 -93.56 3.82 3 0 "[ . 1 . 2 . ]"
5 . 1 15 LEU C 1 16 ALA N 1 16 ALA CA 1 16 ALA C -95.00 -35.00 -85.79 -95.89 -61.83 0.89 11 0 "[ . 1 . 2 . ]"
6 . 1 29 GLY C 1 30 ALA N 1 30 ALA CA 1 30 ALA C -160.00 -80.00 -115.30 -145.49 -91.21 . . 0 "[ . 1 . 2 . ]"
7 . 1 30 ALA C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -160.00 -80.00 -105.56 -105.60 -111.81 . . 0 "[ . 1 . 2 . ]"
8 . 1 31 ILE C 1 32 GLN N 1 32 GLN CA 1 32 GLN C -160.00 -80.00 -119.99 -141.61 -107.23 . . 0 "[ . 1 . 2 . ]"
9 . 1 32 GLN C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -160.00 -80.00 -152.08 -157.39 -147.57 . . 0 "[ . 1 . 2 . ]"
10 . 1 33 LEU C 1 34 ASP N 1 34 ASP CA 1 34 ASP C -160.00 -80.00 -115.70 -104.85 -115.11 . . 0 "[ . 1 . 2 . ]"
11 . 1 39 ILE C 1 40 LEU N 1 40 LEU CA 1 40 LEU C -160.00 -80.00 -107.10 -113.12 -98.85 . . 0 "[ . 1 . 2 . ]"
12 . 1 40 LEU C 1 41 GLN N 1 41 GLN CA 1 41 GLN C -170.00 -70.00 -160.82 -158.40 -159.76 . . 0 "[ . 1 . 2 . ]"
13 . 1 41 GLN C 1 42 TYR N 1 42 TYR CA 1 42 TYR C -160.00 -80.00 -141.95 -161.11 -98.71 1.11 9 0 "[ . 1 . 2 . ]"
14 . 1 43 ASN C 1 44 ALA N 1 44 ALA CA 1 44 ALA C -95.00 -35.00 -91.69 -96.26 -96.35 2.40 12 0 "[ . 1 . 2 . ]"
15 . 1 44 ALA C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -95.00 -35.00 -51.51 -52.68 -55.42 1.00 5 0 "[ . 1 . 2 . ]"
16 . 1 45 ALA C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -95.00 -35.00 -61.19 -61.83 -62.55 . . 0 "[ . 1 . 2 . ]"
17 . 1 47 GLY C 1 48 ASP N 1 48 ASP CA 1 48 ASP C -95.00 -35.00 -81.97 -81.53 -83.26 . . 0 "[ . 1 . 2 . ]"
18 . 1 59 GLY C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -160.00 -80.00 -79.55 -79.73 -79.87 1.81 11 0 "[ . 1 . 2 . ]"
19 . 1 75 PHE C 1 76 TYR N 1 76 TYR CA 1 76 TYR C -95.00 -35.00 -73.23 -79.61 -68.72 . . 0 "[ . 1 . 2 . ]"
20 . 1 77 GLY C 1 78 LYS N 1 78 LYS CA 1 78 LYS C -95.00 -35.00 -63.62 -66.45 -61.09 . . 0 "[ . 1 . 2 . ]"
21 . 1 78 LYS C 1 79 PHE N 1 79 PHE CA 1 79 PHE C -95.00 -35.00 -80.78 -84.95 -76.11 . . 0 "[ . 1 . 2 . ]"
22 . 1 79 PHE C 1 80 LYS N 1 80 LYS CA 1 80 LYS C -95.00 -35.00 -77.36 -78.88 -79.19 . . 0 "[ . 1 . 2 . ]"
23 . 1 80 LYS C 1 81 GLU N 1 81 GLU CA 1 81 GLU C -95.00 -35.00 -96.48 -98.05 -95.41 3.05 10 0 "[ . 1 . 2 . ]"
24 . 1 82 GLY C 1 83 VAL N 1 83 VAL CA 1 83 VAL C -95.00 -35.00 -61.23 -60.88 -61.39 . . 0 "[ . 1 . 2 . ]"
25 . 1 83 VAL C 1 84 ALA N 1 84 ALA CA 1 84 ALA C -95.00 -35.00 -87.58 -66.39 -76.40 0.66 7 0 "[ . 1 . 2 . ]"
26 . 1 88 LEU C 1 89 ASN N 1 89 ASN CA 1 89 ASN C -160.00 -80.00 -160.86 -162.03 -160.14 2.03 7 0 "[ . 1 . 2 . ]"
27 . 1 89 ASN C 1 90 THR N 1 90 THR CA 1 90 THR C -160.00 -80.00 -138.37 -157.42 -116.21 . . 0 "[ . 1 . 2 . ]"
28 . 1 90 THR C 1 91 MET N 1 91 MET CA 1 91 MET C -160.00 -80.00 -148.84 -145.57 -148.02 0.54 17 0 "[ . 1 . 2 . ]"
29 . 1 92 PHE C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -170.00 -70.00 -94.39 -121.87 -78.88 . . 0 "[ . 1 . 2 . ]"
30 . 1 93 GLU C 1 94 TYR N 1 94 TYR CA 1 94 TYR C -170.00 -70.00 -113.54 -134.08 -99.19 . . 0 "[ . 1 . 2 . ]"
31 . 1 94 TYR C 1 95 THR N 1 95 THR CA 1 95 THR C -160.00 -80.00 -143.04 -154.38 -115.71 . . 0 "[ . 1 . 2 . ]"
32 . 1 95 THR C 1 96 PHE N 1 96 PHE CA 1 96 PHE C -160.00 -80.00 -82.94 -92.01 -78.97 1.03 24 0 "[ . 1 . 2 . ]"
33 . 1 96 PHE C 1 97 ASP N 1 97 ASP CA 1 97 ASP C -160.00 -80.00 -133.29 -160.98 -102.99 0.98 17 0 "[ . 1 . 2 . ]"
34 . 1 97 ASP C 1 98 TYR N 1 98 TYR CA 1 98 TYR C -160.00 -80.00 -79.28 -85.36 -77.33 2.67 3 0 "[ . 1 . 2 . ]"
35 . 1 102 PRO C 1 103 THR N 1 103 THR CA 1 103 THR C -170.00 -70.00 -111.76 -75.90 -84.45 0.36 8 0 "[ . 1 . 2 . ]"
36 . 1 103 THR C 1 104 LYS N 1 104 LYS CA 1 104 LYS C -170.00 -70.00 -99.03 -111.18 -115.32 0.23 20 0 "[ . 1 . 2 . ]"
37 . 1 104 LYS C 1 105 VAL N 1 105 VAL CA 1 105 VAL C -160.00 -80.00 -152.96 -158.31 -144.12 . . 0 "[ . 1 . 2 . ]"
38 . 1 105 VAL C 1 106 LYS N 1 106 LYS CA 1 106 LYS C -160.00 -80.00 -87.44 -87.43 -91.01 3.15 8 0 "[ . 1 . 2 . ]"
39 . 1 106 LYS C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -160.00 -80.00 -96.01 -137.77 -80.85 . . 0 "[ . 1 . 2 . ]"
40 . 1 107 VAL C 1 108 HIS N 1 108 HIS CA 1 108 HIS C -160.00 -80.00 -155.70 -158.06 -159.71 1.48 21 0 "[ . 1 . 2 . ]"
41 . 1 108 HIS C 1 109 MET N 1 109 MET CA 1 109 MET C -160.00 -80.00 -111.97 -152.33 -96.85 . . 0 "[ . 1 . 2 . ]"
42 . 1 109 MET C 1 110 LYS N 1 110 LYS CA 1 110 LYS C -170.00 -70.00 -139.66 -145.28 -145.51 . . 0 "[ . 1 . 2 . ]"
43 . 1 117 SER C 1 118 TYR N 1 118 TYR CA 1 118 TYR C -160.00 -80.00 -143.96 -154.07 -123.07 . . 0 "[ . 1 . 2 . ]"
44 . 1 118 TYR C 1 119 TRP N 1 119 TRP CA 1 119 TRP C -160.00 -80.00 -118.75 -108.62 -113.01 . . 0 "[ . 1 . 2 . ]"
45 . 1 119 TRP C 1 120 VAL N 1 120 VAL CA 1 120 VAL C -160.00 -80.00 -125.33 -147.71 -113.53 . . 0 "[ . 1 . 2 . ]"
46 . 1 120 VAL C 1 121 PHE N 1 121 PHE CA 1 121 PHE C -160.00 -80.00 -94.69 -89.61 -91.36 . . 0 "[ . 1 . 2 . ]"
47 . 1 121 PHE C 1 122 VAL N 1 122 VAL CA 1 122 VAL C -160.00 -80.00 -105.46 -98.17 -100.02 . . 0 "[ . 1 . 2 . ]"
48 . 1 122 VAL C 1 123 LYS N 1 123 LYS CA 1 123 LYS C -160.00 -80.00 -92.99 -98.64 -98.97 . . 0 "[ . 1 . 2 . ]"
49 . 1 124 ARG C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -160.00 -80.00 -89.34 -91.08 -95.23 0.74 2 0 "[ . 1 . 2 . ]"
50 . 1 124 ARG C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -160.00 -80.00 -89.34 -91.08 -95.23 0.74 2 0 "[ . 1 . 2 . ]"
51 . 1 24 ASP C 1 25 GLY N 1 25 GLY CA 1 25 GLY C -100.00 -80.00 -98.55 -101.72 -90.73 1.72 21 0 "[ . 1 . 2 . ]"
52 . 1 36 ASP C 1 37 GLY N 1 37 GLY CA 1 37 GLY C 70.00 110.00 89.54 75.01 102.50 . . 0 "[ . 1 . 2 . ]"
53 . 1 46 GLU C 1 47 GLY N 1 47 GLY CA 1 47 GLY C -70.00 -50.00 -59.47 -60.11 -60.52 . . 0 "[ . 1 . 2 . ]"
54 . 1 50 THR C 1 51 GLY N 1 51 GLY CA 1 51 GLY C 80.00 100.00 90.48 79.72 100.94 0.94 1 0 "[ . 1 . 2 . ]"
55 . 1 58 ILE C 1 59 GLY N 1 59 GLY CA 1 59 GLY C 80.00 100.00 93.00 88.80 100.76 0.76 11 0 "[ . 1 . 2 . ]"
56 . 1 76 TYR C 1 77 GLY N 1 77 GLY CA 1 77 GLY C -70.00 -30.00 -63.55 -64.84 -61.60 . . 0 "[ . 1 . 2 . ]"
57 . 1 81 GLU C 1 82 GLY N 1 82 GLY CA 1 82 GLY C -70.00 -60.00 -66.11 -70.55 -59.60 0.55 19 0 "[ . 1 . 2 . ]"
58 . 1 85 SER C 1 86 GLY N 1 86 GLY CA 1 86 GLY C 80.00 100.00 82.47 79.03 95.31 0.97 20 0 "[ . 1 . 2 . ]"
59 . 1 37 GLY N 1 37 GLY CA 1 37 GLY C 1 38 ASN N 7.50 27.50 21.13 24.33 23.05 1.59 14 0 "[ . 1 . 2 . ]"
60 . 1 47 GLY N 1 47 GLY CA 1 47 GLY C 1 48 ASP N -35.00 -15.00 -15.38 -18.64 -12.20 2.80 5 0 "[ . 1 . 2 . ]"
61 . 1 51 GLY N 1 51 GLY CA 1 51 GLY C 1 52 ARG N -20.00 -4.00 -6.33 -19.22 -2.04 1.96 23 0 "[ . 1 . 2 . ]"
62 . 1 59 GLY N 1 59 GLY CA 1 59 GLY C 1 60 LYS N -30.00 -10.00 -17.78 -17.47 -18.20 . . 0 "[ . 1 . 2 . ]"
63 . 1 77 GLY N 1 77 GLY CA 1 77 GLY C 1 78 LYS N -77.50 -37.50 -60.99 -60.94 -61.20 . . 0 "[ . 1 . 2 . ]"
64 . 1 82 GLY N 1 82 GLY CA 1 82 GLY C 1 83 VAL N -76.00 -40.00 -40.56 -40.04 -40.59 1.51 4 0 "[ . 1 . 2 . ]"
65 . 1 86 GLY N 1 86 GLY CA 1 86 GLY C 1 87 ASN N 15.00 35.00 20.11 14.58 29.31 0.42 22 0 "[ . 1 . 2 . ]"
66 . 1 69 CYS N 1 69 CYS CA 1 69 CYS CB 1 69 CYS SG 40.00 120.00 71.71 75.67 73.98 . . 0 "[ . 1 . 2 . ]"
67 . 1 42 TYR N 1 42 TYR CA 1 42 TYR CB 1 42 TYR CG 140.00 -140.00 -155.12 -170.44 -138.39 1.61 4 0 "[ . 1 . 2 . ]"
68 . 1 42 TYR CA 1 42 TYR CB 1 42 TYR CG 1 42 TYR CD1 40.00 120.00 63.48 50.85 77.89 . . 0 "[ . 1 . 2 . ]"
69 . 1 46 GLU N 1 46 GLU CA 1 46 GLU CB 1 46 GLU CG 20.00 100.00 39.69 15.73 104.67 4.67 7 0 "[ . 1 . 2 . ]"
70 . 1 52 ARG N 1 52 ARG CA 1 52 ARG CB 1 52 ARG CG -100.00 -20.00 -94.76 -106.27 -67.86 6.27 15 2 "[ . 1 - + 2 . ]"
71 . 1 62 PHE CA 1 62 PHE CB 1 62 PHE CG 1 62 PHE CD1 35.00 115.00 72.88 33.84 87.33 1.16 11 0 "[ . 1 . 2 . ]"
72 . 1 92 PHE CA 1 92 PHE CB 1 92 PHE CG 1 92 PHE CD1 50.00 130.00 81.90 74.10 73.59 . . 0 "[ . 1 . 2 . ]"
73 . 1 94 TYR CA 1 94 TYR CB 1 94 TYR CG 1 94 TYR CD1 45.00 125.00 64.79 58.21 56.28 . . 0 "[ . 1 . 2 . ]"
74 . 1 52 ARG CB 1 52 ARG CG 1 52 ARG CD 1 52 ARG NE -120.00 120.00 -166.00 -123.82 128.04 8.04 18 3 "[ *. 1 . + 2 - . ]"
75 . 1 52 ARG CG 1 52 ARG CD 1 52 ARG NE 1 52 ARG CZ 60.00 -60.00 176.79 141.59 115.39 3.94 7 0 "[ . 1 . 2 . ]"
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