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 |
|
|
481503 |
1e10   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1e10
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 56
_TA_constraint_stats_list.Viol_count 42
_TA_constraint_stats_list.Viol_total 73.89
_TA_constraint_stats_list.Viol_max 0.21
_TA_constraint_stats_list.Viol_rms 0.02
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.09
_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 8 TYR C 1 9 GLU N 1 9 GLU CA 1 9 GLU C -80.00 -40.00 -64.47 -73.56 -57.36 . . 0 "[ . 1 . 2]"
2 . 1 10 THR C 1 11 LEU N 1 11 LEU CA 1 11 LEU C -80.00 -40.00 -67.50 -73.28 -60.49 . . 0 "[ . 1 . 2]"
3 . 1 11 LEU C 1 12 ASP N 1 12 ASP CA 1 12 ASP C -80.00 -40.00 -78.08 -80.12 -68.73 0.12 15 0 "[ . 1 . 2]"
4 . 1 17 ASP C 1 18 MET N 1 18 MET CA 1 18 MET C -80.00 -40.00 -75.43 -78.69 -79.83 0.12 3 0 "[ . 1 . 2]"
5 . 1 19 ASP C 1 20 ASP N 1 20 ASP CA 1 20 ASP C -80.00 -40.00 -73.37 -79.97 -59.63 . . 0 "[ . 1 . 2]"
6 . 1 20 ASP C 1 21 ASP N 1 21 ASP CA 1 21 ASP C -80.00 -40.00 -75.75 -53.10 -67.84 0.18 1 0 "[ . 1 . 2]"
7 . 1 23 LEU C 1 24 PHE N 1 24 PHE CA 1 24 PHE C -80.00 -40.00 -51.39 -58.55 -43.84 . . 0 "[ . 1 . 2]"
8 . 1 25 GLU C 1 26 LYS N 1 26 LYS CA 1 26 LYS C -80.00 -40.00 -67.68 -69.43 -73.63 0.03 8 0 "[ . 1 . 2]"
9 . 1 26 LYS C 1 27 ALA N 1 27 ALA CA 1 27 ALA C -80.00 -40.00 -64.58 -75.98 -57.72 . . 0 "[ . 1 . 2]"
10 . 1 32 LEU C 1 33 ASP N 1 33 ASP CA 1 33 ASP C -80.00 -40.00 -63.04 -49.35 -51.86 . . 0 "[ . 1 . 2]"
11 . 1 34 GLY C 1 35 GLU N 1 35 GLU CA 1 35 GLU C -80.00 -40.00 -72.14 -68.86 -71.09 . . 0 "[ . 1 . 2]"
12 . 1 42 VAL C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -80.00 -40.00 -66.57 -79.83 -43.22 . . 0 "[ . 1 . 2]"
13 . 1 43 ALA C 1 44 GLU N 1 44 GLU CA 1 44 GLU C -80.00 -40.00 -57.45 -54.30 -60.47 . . 0 "[ . 1 . 2]"
14 . 1 46 GLU C 1 47 TYR N 1 47 TYR CA 1 47 TYR C -80.00 -40.00 -58.67 -79.12 -41.57 . . 0 "[ . 1 . 2]"
15 . 1 49 LEU C 1 50 GLU N 1 50 GLU CA 1 50 GLU C -80.00 -40.00 -73.93 -80.02 -65.68 0.02 14 0 "[ . 1 . 2]"
16 . 1 50 GLU C 1 51 ALA N 1 51 ALA CA 1 51 ALA C -80.00 -40.00 -61.65 -70.68 -52.76 . . 0 "[ . 1 . 2]"
17 . 1 51 ALA C 1 52 ALA N 1 52 ALA CA 1 52 ALA C -80.00 -40.00 -77.32 -78.70 -79.93 0.14 8 0 "[ . 1 . 2]"
18 . 1 52 ALA C 1 53 GLU N 1 53 GLU CA 1 53 GLU C -80.00 -40.00 -62.44 -70.17 -55.03 . . 0 "[ . 1 . 2]"
19 . 1 53 GLU C 1 54 ALA N 1 54 ALA CA 1 54 ALA C -80.00 -40.00 -73.23 -79.97 -59.99 . . 0 "[ . 1 . 2]"
20 . 1 83 ASP C 1 84 MET N 1 84 MET CA 1 84 MET C -80.00 -40.00 -60.01 -79.98 -43.41 . . 0 "[ . 1 . 2]"
21 . 1 84 MET C 1 85 GLN N 1 85 GLN CA 1 85 GLN C 170.00 -150.00 -164.52 -157.08 -157.78 . . 0 "[ . 1 . 2]"
22 . 1 89 SER C 1 90 ASP N 1 90 ASP CA 1 90 ASP C -80.00 -40.00 -53.42 -66.41 -42.26 . . 0 "[ . 1 . 2]"
23 . 1 90 ASP C 1 91 GLU N 1 91 GLU CA 1 91 GLU C -80.00 -40.00 -55.19 -54.71 -55.29 . . 0 "[ . 1 . 2]"
24 . 1 91 GLU C 1 92 GLU N 1 92 GLU CA 1 92 GLU C -80.00 -40.00 -72.15 -79.90 -54.41 . . 0 "[ . 1 . 2]"
25 . 1 92 GLU C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -80.00 -40.00 -78.25 -80.11 -71.31 0.11 7 0 "[ . 1 . 2]"
26 . 1 121 ASP C 1 122 TYR N 1 122 TYR CA 1 122 TYR C -80.00 -40.00 -69.17 -79.90 -53.60 . . 0 "[ . 1 . 2]"
27 . 1 124 GLN C 1 125 ASN N 1 125 ASN CA 1 125 ASN C -80.00 -40.00 -57.67 -57.42 -63.68 . . 0 "[ . 1 . 2]"
28 . 1 126 ARG C 1 127 VAL N 1 127 VAL CA 1 127 VAL C -80.00 -40.00 -62.75 -70.05 -71.72 . . 0 "[ . 1 . 2]"
29 . 1 31 GLY C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -180.00 0.00 -70.22 -68.22 -78.67 . . 0 "[ . 1 . 2]"
30 . 1 1 PRO C 1 2 THR N 1 2 THR CA 1 2 THR C -160.00 -80.00 -111.20 -117.36 -120.24 . . 0 "[ . 1 . 2]"
31 . 1 2 THR C 1 3 VAL N 1 3 VAL CA 1 3 VAL C -160.00 -80.00 -122.02 -122.93 -124.39 . . 0 "[ . 1 . 2]"
32 . 1 3 VAL C 1 4 GLU N 1 4 GLU CA 1 4 GLU C -160.00 -80.00 -104.62 -82.75 -83.40 . . 0 "[ . 1 . 2]"
33 . 1 4 GLU C 1 5 TYR N 1 5 TYR CA 1 5 TYR C -160.00 -80.00 -95.78 -99.02 -101.89 . . 0 "[ . 1 . 2]"
34 . 1 5 TYR C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -160.00 -80.00 -130.40 -130.29 -131.03 . . 0 "[ . 1 . 2]"
35 . 1 15 GLY C 1 16 TRP N 1 16 TRP CA 1 16 TRP C -160.00 -80.00 -94.89 -114.30 -81.05 . . 0 "[ . 1 . 2]"
36 . 1 18 MET C 1 19 ASP N 1 19 ASP CA 1 19 ASP C -160.00 -80.00 -133.09 -89.18 -118.85 . . 0 "[ . 1 . 2]"
37 . 1 35 GLU C 1 36 ASP N 1 36 ASP CA 1 36 ASP C -160.00 -80.00 -114.28 -132.11 -97.37 . . 0 "[ . 1 . 2]"
38 . 1 38 GLY C 1 39 THR N 1 39 THR CA 1 39 THR C -160.00 -80.00 -88.06 -102.57 -79.95 0.05 12 0 "[ . 1 . 2]"
39 . 1 39 THR C 1 40 MET N 1 40 MET CA 1 40 MET C -160.00 -80.00 -91.93 -109.35 -81.23 . . 0 "[ . 1 . 2]"
40 . 1 45 GLY C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -160.00 -80.00 -105.27 -125.17 -83.22 . . 0 "[ . 1 . 2]"
41 . 1 54 ALA C 1 55 GLN N 1 55 GLN CA 1 55 GLN C -160.00 -80.00 -98.30 -109.47 -83.18 . . 0 "[ . 1 . 2]"
42 . 1 57 TYR C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -160.00 -80.00 -98.34 -92.12 -94.61 . . 0 "[ . 1 . 2]"
43 . 1 73 SER C 1 74 ILE N 1 74 ILE CA 1 74 ILE C -160.00 -80.00 -123.24 -101.59 -124.48 . . 0 "[ . 1 . 2]"
44 . 1 75 VAL C 1 76 LYS N 1 76 LYS CA 1 76 LYS C -160.00 -80.00 -87.63 -82.28 -83.08 . . 0 "[ . 1 . 2]"
45 . 1 80 ILE C 1 81 ASP N 1 81 ASP CA 1 81 ASP C -160.00 -80.00 -107.25 -130.97 -80.10 . . 0 "[ . 1 . 2]"
46 . 1 94 GLU C 1 95 GLU N 1 95 GLU CA 1 95 GLU C -160.00 -80.00 -93.58 -91.67 -92.02 . . 0 "[ . 1 . 2]"
47 . 1 95 GLU C 1 96 LYS N 1 96 LYS CA 1 96 LYS C -160.00 -80.00 -107.29 -117.15 -118.40 . . 0 "[ . 1 . 2]"
48 . 1 104 GLY C 1 105 SER N 1 105 SER CA 1 105 SER C -160.00 -80.00 -118.26 -104.67 -108.86 . . 0 "[ . 1 . 2]"
49 . 1 106 PRO C 1 107 ALA N 1 107 ALA CA 1 107 ALA C -160.00 -80.00 -106.02 -130.95 -83.85 . . 0 "[ . 1 . 2]"
50 . 1 109 ASP C 1 110 GLU N 1 110 GLU CA 1 110 GLU C -160.00 -80.00 -99.72 -126.21 -80.36 . . 0 "[ . 1 . 2]"
51 . 1 110 GLU C 1 111 VAL N 1 111 VAL CA 1 111 VAL C -160.00 -80.00 -125.34 -117.23 -119.94 . . 0 "[ . 1 . 2]"
52 . 1 111 VAL C 1 112 LYS N 1 112 LYS CA 1 112 LYS C -160.00 -80.00 -105.09 -92.21 -94.51 . . 0 "[ . 1 . 2]"
53 . 1 112 LYS C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -160.00 -80.00 -160.10 -160.21 -159.99 0.21 2 0 "[ . 1 . 2]"
54 . 1 113 ILE C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -160.00 -80.00 -101.23 -122.78 -85.22 . . 0 "[ . 1 . 2]"
55 . 1 114 VAL C 1 115 TYR N 1 115 TYR CA 1 115 TYR C -160.00 -80.00 -95.16 -94.54 -99.15 . . 0 "[ . 1 . 2]"
56 . 1 122 TYR C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -160.00 -80.00 -107.49 -113.60 -120.54 . . 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 12
_TA_constraint_stats_list.Viol_count 186
_TA_constraint_stats_list.Viol_total 339939.59
_TA_constraint_stats_list.Viol_max 146.73
_TA_constraint_stats_list.Viol_rms 46.89
_TA_constraint_stats_list.Viol_average_all_restraints 70.82
_TA_constraint_stats_list.Viol_average_violations_only 91.38
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
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 63 CYS N 1 63 CYS CA 1 63 CYS CB 1 63 CYS SG 50.00 110.00 -94.21 -87.35 -105.61 144.39 4 17 "[*-*+.***** ***.*****]"
2 . 1 68 CYS N 1 68 CYS CA 1 68 CYS CB 1 68 CYS SG 55.00 115.00 -152.53 -153.95 -178.34 141.27 14 18 "[******-**1* *+******]"
3 . 1 71 CYS N 1 71 CYS CA 1 71 CYS CB 1 71 CYS SG 40.00 100.00 -99.75 176.53 43.15 144.69 13 19 "[****- ******+*******]"
4 . 1 102 CYS N 1 102 CYS CA 1 102 CYS CB 1 102 CYS SG 40.00 100.00 -64.71 -55.65 -59.33 138.20 4 18 "[***+***********- **2]"
5 . 1 63 CYS CA 1 63 CYS CB 1 63 CYS SG 3 1 FES FE1 -90.00 -30.00 127.71 -91.23 -150.50 146.73 6 17 "[- **.+********* ****]"
6 . 1 68 CYS CA 1 68 CYS CB 1 68 CYS SG 3 1 FES FE1 -90.00 -30.00 -137.87 68.30 -31.94 129.50 3 14 "[**+**** 1*-**** *2]"
7 . 1 71 CYS CA 1 71 CYS CB 1 71 CYS SG 3 1 FES FE2 -160.00 -100.00 110.95 -107.40 151.86 127.96 17 19 "[*-*** **********+***]"
8 . 1 102 CYS CA 1 102 CYS CB 1 102 CYS SG 3 1 FES FE2 -150.00 -90.00 141.99 134.98 132.92 140.91 14 17 "[****.***-****+** **2]"
9 . 1 63 CYS SG 3 1 FES FE1 3 1 FES S1 3 1 FES FE2 80.00 140.00 -170.87 -123.88 121.14 102.44 10 11 "[ ***- * *+ * . ***2]"
10 . 1 68 CYS SG 3 1 FES FE1 3 1 FES S1 3 1 FES FE2 -150.00 -90.00 169.04 114.85 -117.51 95.15 5 11 "[ ***+ * ** * . **-2]"
11 . 1 71 CYS SG 3 1 FES FE2 3 1 FES S2 3 1 FES FE1 -160.00 -100.00 169.04 114.54 -118.03 85.46 5 11 "[ ***+*** * * . -*]"
12 . 1 102 CYS SG 3 1 FES FE2 3 1 FES S2 3 1 FES FE1 90.00 150.00 -170.88 -124.03 120.67 92.72 19 11 "[ ***-*** * * . +*]"
stop_
save_
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