NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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469070 |
1ab7   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ab7
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 59
_TA_constraint_stats_list.Viol_count 350
_TA_constraint_stats_list.Viol_total 9129.39
_TA_constraint_stats_list.Viol_max 3.97
_TA_constraint_stats_list.Viol_rms 0.46
_TA_constraint_stats_list.Viol_average_all_restraints 0.17
_TA_constraint_stats_list.Viol_average_violations_only 0.87
_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 LYS C 1 2 LYS N 1 2 LYS CA 1 2 LYS C -160.00 -80.00 -127.07 -129.60 -132.47 . . 0 "[ . 1 . 2 . 3]"
2 . 1 2 LYS C 1 3 ALA N 1 3 ALA CA 1 3 ALA C -160.00 -80.00 -93.95 -134.20 -81.04 . . 0 "[ . 1 . 2 . 3]"
3 . 1 3 ALA C 1 4 VAL N 1 4 VAL CA 1 4 VAL C -160.00 -80.00 -135.59 -141.57 -143.03 . . 0 "[ . 1 . 2 . 3]"
4 . 1 4 VAL C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -160.00 -80.00 -97.37 -122.27 -84.78 . . 0 "[ . 1 . 2 . 3]"
5 . 1 5 ILE C 1 6 ASN N 1 6 ASN CA 1 6 ASN C -160.00 -80.00 -113.25 -133.02 -77.89 2.11 27 0 "[ . 1 . 2 . 3]"
6 . 1 8 GLU C 1 9 GLN N 1 9 GLN CA 1 9 GLN C -160.00 -80.00 -115.13 -117.49 -118.33 . . 0 "[ . 1 . 2 . 3]"
7 . 1 14 SER C 1 15 ASP N 1 15 ASP CA 1 15 ASP C -80.00 -20.00 -69.24 -67.15 -67.90 2.04 17 0 "[ . 1 . 2 . 3]"
8 . 1 15 ASP C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -80.00 -20.00 -66.16 -64.54 -66.18 . . 0 "[ . 1 . 2 . 3]"
9 . 1 17 HIS C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -80.00 -20.00 -79.35 -81.75 -59.69 1.75 17 0 "[ . 1 . 2 . 3]"
10 . 1 18 GLN C 1 19 THR N 1 19 THR CA 1 19 THR C -80.00 -20.00 -69.79 -75.51 -50.23 . . 0 "[ . 1 . 2 . 3]"
11 . 1 19 THR C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -80.00 -20.00 -79.84 -80.95 -81.17 1.73 15 0 "[ . 1 . 2 . 3]"
12 . 1 20 LEU C 1 21 LYS N 1 21 LYS CA 1 21 LYS C -80.00 -20.00 -70.74 -77.26 -60.81 . . 0 "[ . 1 . 2 . 3]"
13 . 1 22 LYS C 1 23 GLU N 1 23 GLU CA 1 23 GLU C -80.00 -20.00 -75.74 -81.17 -60.62 1.17 11 0 "[ . 1 . 2 . 3]"
14 . 1 27 PRO C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -80.00 -20.00 -79.13 -80.42 -80.59 1.25 11 0 "[ . 1 . 2 . 3]"
15 . 1 29 TYR C 1 30 TYR N 1 30 TYR CA 1 30 TYR C -80.00 -20.00 -35.64 -44.87 -26.47 . . 0 "[ . 1 . 2 . 3]"
16 . 1 33 ASN C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -80.00 -20.00 -77.79 -81.10 -64.04 1.10 16 0 "[ . 1 . 2 . 3]"
17 . 1 34 LEU C 1 35 ASP N 1 35 ASP CA 1 35 ASP C -80.00 -20.00 -80.46 -73.85 -79.15 3.97 21 0 "[ . 1 . 2 . 3]"
18 . 1 35 ASP C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -80.00 -20.00 -73.29 -73.63 -74.38 . . 0 "[ . 1 . 2 . 3]"
19 . 1 36 ALA C 1 37 LEU N 1 37 LEU CA 1 37 LEU C -80.00 -20.00 -66.25 -64.05 -64.72 . . 0 "[ . 1 . 2 . 3]"
20 . 1 37 LEU C 1 38 TRP N 1 38 TRP CA 1 38 TRP C -80.00 -20.00 -57.33 -57.67 -58.15 . . 0 "[ . 1 . 2 . 3]"
21 . 1 38 TRP C 1 39 ASP N 1 39 ASP CA 1 39 ASP C -80.00 -20.00 -60.98 -59.55 -61.12 . . 0 "[ . 1 . 2 . 3]"
22 . 1 39 ASP C 1 40 ALA N 1 40 ALA CA 1 40 ALA C -80.00 -20.00 -81.55 -82.47 -80.62 2.47 14 0 "[ . 1 . 2 . 3]"
23 . 1 40 ALA C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -80.00 -20.00 -36.91 -37.23 -37.57 . . 0 "[ . 1 . 2 . 3]"
24 . 1 41 LEU C 1 42 THR N 1 42 THR CA 1 42 THR C -160.00 -80.00 -83.08 -86.26 -76.53 3.47 3 0 "[ . 1 . 2 . 3]"
25 . 1 44 TRP C 1 45 VAL N 1 45 VAL CA 1 45 VAL C -80.00 -20.00 -68.52 -80.16 -37.54 0.16 7 0 "[ . 1 . 2 . 3]"
26 . 1 46 GLU C 1 47 TYR N 1 47 TYR CA 1 47 TYR C -160.00 -80.00 -101.76 -143.71 -79.74 0.26 3 0 "[ . 1 . 2 . 3]"
27 . 1 48 PRO C 1 49 LEU N 1 49 LEU CA 1 49 LEU C -160.00 -80.00 -112.80 -108.95 -109.61 . . 0 "[ . 1 . 2 . 3]"
28 . 1 50 VAL C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -160.00 -80.00 -87.59 -133.51 -81.82 . . 0 "[ . 1 . 2 . 3]"
29 . 1 56 PHE C 1 57 GLU N 1 57 GLU CA 1 57 GLU C -80.00 -20.00 -53.15 -68.38 -75.52 0.65 25 0 "[ . 1 . 2 . 3]"
30 . 1 60 LYS C 1 61 GLN N 1 61 GLN CA 1 61 GLN C -80.00 -20.00 -79.14 -80.46 -80.54 1.46 29 0 "[ . 1 . 2 . 3]"
31 . 1 62 LEU C 1 63 THR N 1 63 THR CA 1 63 THR C -160.00 -80.00 -108.77 -110.67 -120.84 . . 0 "[ . 1 . 2 . 3]"
32 . 1 66 GLY C 1 67 ALA N 1 67 ALA CA 1 67 ALA C -80.00 -20.00 -65.56 -68.82 -71.89 0.09 18 0 "[ . 1 . 2 . 3]"
33 . 1 70 VAL C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -80.00 -20.00 -78.20 -74.04 -75.52 2.99 14 0 "[ . 1 . 2 . 3]"
34 . 1 71 LEU C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -80.00 -20.00 -54.41 -50.70 -51.50 . . 0 "[ . 1 . 2 . 3]"
35 . 1 74 PHE C 1 75 ARG N 1 75 ARG CA 1 75 ARG C -80.00 -20.00 -60.71 -59.09 -59.34 . . 0 "[ . 1 . 2 . 3]"
36 . 1 75 ARG C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -80.00 -20.00 -56.81 -61.14 -51.02 . . 0 "[ . 1 . 2 . 3]"
37 . 1 76 GLU C 1 77 ALA N 1 77 ALA CA 1 77 ALA C -80.00 -20.00 -80.68 -81.81 -78.53 1.81 14 0 "[ . 1 . 2 . 3]"
38 . 1 81 GLY C 1 82 ALA N 1 82 ALA CA 1 82 ALA C -80.00 -20.00 -40.25 -43.61 -38.53 . . 0 "[ . 1 . 2 . 3]"
39 . 1 83 ASP C 1 84 ILE N 1 84 ILE CA 1 84 ILE C -160.00 -80.00 -101.29 -96.71 -97.97 . . 0 "[ . 1 . 2 . 3]"
40 . 1 86 ILE C 1 87 ILE N 1 87 ILE CA 1 87 ILE C -160.00 -80.00 -98.46 -100.09 -105.66 0.34 15 0 "[ . 1 . 2 . 3]"
41 . 1 1 LYS N 1 2 LYS CA 1 2 LYS CB 1 2 LYS CG 120.00 -120.00 162.82 118.41 -153.74 1.59 24 0 "[ . 1 . 2 . 3]"
42 . 1 5 ILE N 1 6 ASN CA 1 6 ASN CB 1 6 ASN CG 0.00 120.00 -1.26 -3.65 -0.57 3.65 27 0 "[ . 1 . 2 . 3]"
43 . 1 10 ILE N 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG -120.00 0.00 0.94 1.34 1.26 1.58 14 0 "[ . 1 . 2 . 3]"
44 . 1 14 SER N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG -120.00 0.00 -120.54 -121.03 -120.04 1.03 17 0 "[ . 1 . 2 . 3]"
45 . 1 16 LEU N 1 17 HIS CA 1 17 HIS CB 1 17 HIS CG -120.00 0.00 -81.38 -91.54 -67.07 . . 0 "[ . 1 . 2 . 3]"
46 . 1 19 THR N 1 20 LEU CA 1 20 LEU CB 1 20 LEU CG -120.00 0.00 -46.26 -47.04 -47.48 . . 0 "[ . 1 . 2 . 3]"
47 . 1 23 GLU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG -120.00 0.00 -61.70 -67.79 -55.96 . . 0 "[ . 1 . 2 . 3]"
48 . 1 25 ALA N 1 26 LEU CA 1 26 LEU CB 1 26 LEU CG -120.00 0.00 -30.75 -35.51 -24.99 . . 0 "[ . 1 . 2 . 3]"
49 . 1 28 GLU N 1 29 TYR CA 1 29 TYR CB 1 29 TYR CG 0.00 120.00 43.61 25.53 70.45 . . 0 "[ . 1 . 2 . 3]"
50 . 1 34 LEU N 1 35 ASP CA 1 35 ASP CB 1 35 ASP CG 0.00 120.00 13.99 19.16 15.31 . . 0 "[ . 1 . 2 . 3]"
51 . 1 38 TRP N 1 39 ASP CA 1 39 ASP CB 1 39 ASP CG -120.00 0.00 -118.42 -119.91 -120.07 0.66 5 0 "[ . 1 . 2 . 3]"
52 . 1 46 GLU N 1 47 TYR CA 1 47 TYR CB 1 47 TYR CG -120.00 0.00 -28.97 -34.24 -25.73 . . 0 "[ . 1 . 2 . 3]"
53 . 1 50 VAL N 1 51 LEU CA 1 51 LEU CB 1 51 LEU CG 120.00 -120.00 -149.31 -157.57 -143.93 . . 0 "[ . 1 . 2 . 3]"
54 . 1 51 LEU N 1 52 GLU CA 1 52 GLU CB 1 52 GLU CG 120.00 -120.00 -171.96 -168.51 -169.95 . . 0 "[ . 1 . 2 . 3]"
55 . 1 57 GLU N 1 58 GLN CA 1 58 GLN CB 1 58 GLN CG 0.00 120.00 21.28 20.76 19.41 0.38 18 0 "[ . 1 . 2 . 3]"
56 . 1 73 VAL N 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG -120.00 0.00 -112.93 -112.73 -112.80 . . 0 "[ . 1 . 2 . 3]"
57 . 1 74 PHE N 1 75 ARG CA 1 75 ARG CB 1 75 ARG CG -120.00 0.00 -102.55 -91.10 -95.66 0.60 17 0 "[ . 1 . 2 . 3]"
58 . 1 77 ALA N 1 78 LYS CA 1 78 LYS CB 1 78 LYS CG 0.00 120.00 71.53 105.37 76.90 2.78 13 0 "[ . 1 . 2 . 3]"
59 . 1 79 ALA N 1 80 GLU CA 1 80 GLU CB 1 80 GLU CG -120.00 0.00 -70.70 -74.61 -62.84 . . 0 "[ . 1 . 2 . 3]"
stop_
save_
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