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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374474 |
1ef5   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ef5
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 54
_TA_constraint_stats_list.Viol_count 7
_TA_constraint_stats_list.Viol_total 0.88
_TA_constraint_stats_list.Viol_max 0.32
_TA_constraint_stats_list.Viol_rms 0.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.13
_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 17 ASP C 1 18 THR N 1 18 THR CA 1 18 THR C -160.00 -80.00 -160.02 -160.02 -160.02 0.02 1 0 "[ ]"
2 . 1 18 THR C 1 19 CYS N 1 19 CYS CA 1 19 CYS C -160.00 -80.00 -152.61 -152.61 -152.61 . . 0 "[ ]"
3 . 1 19 CYS C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -160.00 -80.00 -79.90 -79.90 -79.90 0.10 1 0 "[ ]"
4 . 1 20 ILE C 1 21 ILE N 1 21 ILE CA 1 21 ILE C -160.00 -80.00 -106.81 -106.81 -106.81 . . 0 "[ ]"
5 . 1 21 ILE C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -160.00 -80.00 -109.95 -109.95 -109.95 . . 0 "[ ]"
6 . 1 22 ARG C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -160.00 -80.00 -149.52 -149.52 -149.52 . . 0 "[ ]"
7 . 1 23 ILE C 1 24 SER N 1 24 SER CA 1 24 SER C -160.00 -80.00 -124.66 -124.66 -124.66 . . 0 "[ ]"
8 . 1 24 SER C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -160.00 -80.00 -101.72 -101.72 -101.72 . . 0 "[ ]"
9 . 1 33 TYR C 1 34 LYS N 1 34 LYS CA 1 34 LYS C -160.00 -80.00 -104.21 -104.21 -104.21 . . 0 "[ ]"
10 . 1 35 SER C 1 36 ILE N 1 36 ILE CA 1 36 ILE C -160.00 -80.00 -95.06 -95.06 -95.06 . . 0 "[ ]"
11 . 1 36 ILE C 1 37 MET N 1 37 MET CA 1 37 MET C -160.00 -80.00 -86.70 -86.70 -86.70 . . 0 "[ ]"
12 . 1 43 LYS C 1 44 THR N 1 44 THR CA 1 44 THR C -95.00 -35.00 -38.70 -38.70 -38.70 . . 0 "[ ]"
13 . 1 45 PRO C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -90.00 -40.00 -60.99 -60.99 -60.99 . . 0 "[ ]"
14 . 1 46 ALA C 1 47 VAL N 1 47 VAL CA 1 47 VAL C -90.00 -40.00 -72.79 -72.79 -72.79 . . 0 "[ ]"
15 . 1 47 VAL C 1 48 ILE N 1 48 ILE CA 1 48 ILE C -90.00 -40.00 -56.42 -56.42 -56.42 . . 0 "[ ]"
16 . 1 48 ILE C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -90.00 -40.00 -83.40 -83.40 -83.40 . . 0 "[ ]"
17 . 1 49 GLN C 1 50 ARG N 1 50 ARG CA 1 50 ARG C -90.00 -40.00 -60.96 -60.96 -60.96 . . 0 "[ ]"
18 . 1 50 ARG C 1 51 ALA N 1 51 ALA CA 1 51 ALA C -90.00 -40.00 -90.17 -90.17 -90.17 0.17 1 0 "[ ]"
19 . 1 51 ALA C 1 52 MET N 1 52 MET CA 1 52 MET C -90.00 -40.00 -90.06 -90.06 -90.06 0.06 1 0 "[ ]"
20 . 1 52 MET C 1 53 SER N 1 53 SER CA 1 53 SER C -95.00 -35.00 -44.17 -44.17 -44.17 . . 0 "[ ]"
21 . 1 65 TYR C 1 66 GLU N 1 66 GLU CA 1 66 GLU C -160.00 -80.00 -122.13 -122.13 -122.13 . . 0 "[ ]"
22 . 1 66 GLU C 1 67 LEU N 1 67 LEU CA 1 67 LEU C -160.00 -80.00 -123.44 -123.44 -123.44 . . 0 "[ ]"
23 . 1 67 LEU C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -160.00 -80.00 -158.37 -158.37 -158.37 . . 0 "[ ]"
24 . 1 68 VAL C 1 69 GLN N 1 69 GLN CA 1 69 GLN C -160.00 -80.00 -81.85 -81.85 -81.85 . . 0 "[ ]"
25 . 1 76 GLU C 1 77 LEU N 1 77 LEU CA 1 77 LEU C -160.00 -80.00 -109.90 -109.90 -109.90 . . 0 "[ ]"
26 . 1 94 ASN C 1 95 PHE N 1 95 PHE CA 1 95 PHE C -160.00 -80.00 -110.82 -110.82 -110.82 . . 0 "[ ]"
27 . 1 95 PHE C 1 96 ASP N 1 96 ASP CA 1 96 ASP C -160.00 -80.00 -135.28 -135.28 -135.28 . . 0 "[ ]"
28 . 1 96 ASP C 1 97 PHE N 1 97 PHE CA 1 97 PHE C -160.00 -80.00 -111.37 -111.37 -111.37 . . 0 "[ ]"
29 . 1 97 PHE C 1 98 ILE N 1 98 ILE CA 1 98 ILE C -160.00 -80.00 -111.74 -111.74 -111.74 . . 0 "[ ]"
30 . 1 98 ILE C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -160.00 -80.00 -118.67 -118.67 -118.67 . . 0 "[ ]"
31 . 1 99 LEU C 1 100 ARG N 1 100 ARG CA 1 100 ARG C -160.00 -80.00 -153.39 -153.39 -153.39 . . 0 "[ ]"
32 . 1 19 CYS N 1 19 CYS CA 1 19 CYS CB 1 19 CYS SG -120.00 0.00 -93.42 -93.42 -93.42 . . 0 "[ ]"
33 . 1 20 ILE N 1 20 ILE CA 1 20 ILE CB 1 20 ILE CG1 120.00 -120.00 172.57 172.57 172.57 . . 0 "[ ]"
34 . 1 22 ARG N 1 22 ARG CA 1 22 ARG CB 1 22 ARG CG 120.00 -120.00 172.16 172.16 172.16 . . 0 "[ ]"
35 . 1 25 VAL N 1 25 VAL CA 1 25 VAL CB 1 25 VAL CG1 -120.00 0.00 -50.48 -50.48 -50.48 . . 0 "[ ]"
36 . 1 32 MET N 1 32 MET CA 1 32 MET CB 1 32 MET CG 0.00 120.00 54.11 54.11 54.11 . . 0 "[ ]"
37 . 1 34 LYS N 1 34 LYS CA 1 34 LYS CB 1 34 LYS CG -120.00 0.00 -104.67 -104.67 -104.67 . . 0 "[ ]"
38 . 1 47 VAL N 1 47 VAL CA 1 47 VAL CB 1 47 VAL CG1 120.00 -120.00 131.98 131.98 131.98 . . 0 "[ ]"
39 . 1 56 ASN N 1 56 ASN CA 1 56 ASN CB 1 56 ASN CG 0.00 120.00 39.96 39.96 39.96 . . 0 "[ ]"
40 . 1 57 LEU N 1 57 LEU CA 1 57 LEU CB 1 57 LEU CG 0.00 120.00 46.96 46.96 46.96 . . 0 "[ ]"
41 . 1 58 GLU N 1 58 GLU CA 1 58 GLU CB 1 58 GLU CG -120.00 0.00 -120.17 -120.17 -120.17 0.17 1 0 "[ ]"
42 . 1 60 ASP N 1 60 ASP CA 1 60 ASP CB 1 60 ASP CG 0.00 120.00 -0.32 -0.32 -0.32 0.32 1 0 "[ ]"
43 . 1 69 GLN N 1 69 GLN CA 1 69 GLN CB 1 69 GLN CG -120.00 0.00 -69.28 -69.28 -69.28 . . 0 "[ ]"
44 . 1 76 GLU N 1 76 GLU CA 1 76 GLU CB 1 76 GLU CG 0.00 120.00 44.98 44.98 44.98 . . 0 "[ ]"
45 . 1 78 VAL N 1 78 VAL CA 1 78 VAL CB 1 78 VAL CG1 120.00 -120.00 -162.08 -162.08 -162.08 . . 0 "[ ]"
46 . 1 85 VAL N 1 85 VAL CA 1 85 VAL CB 1 85 VAL CG1 -120.00 0.00 -76.09 -76.09 -76.09 . . 0 "[ ]"
47 . 1 91 SER N 1 91 SER CA 1 91 SER CB 1 91 SER OG 0.00 120.00 94.42 94.42 94.42 . . 0 "[ ]"
48 . 1 92 GLN N 1 92 GLN CA 1 92 GLN CB 1 92 GLN CG 0.00 120.00 50.23 50.23 50.23 . . 0 "[ ]"
49 . 1 94 ASN N 1 94 ASN CA 1 94 ASN CB 1 94 ASN CG 0.00 120.00 76.89 76.89 76.89 . . 0 "[ ]"
50 . 1 95 PHE N 1 95 PHE CA 1 95 PHE CB 1 95 PHE CG -120.00 0.00 -90.97 -90.97 -90.97 . . 0 "[ ]"
51 . 1 96 ASP N 1 96 ASP CA 1 96 ASP CB 1 96 ASP CG 0.00 120.00 64.33 64.33 64.33 . . 0 "[ ]"
52 . 1 97 PHE N 1 97 PHE CA 1 97 PHE CB 1 97 PHE CG -120.00 0.00 -45.86 -45.86 -45.86 . . 0 "[ ]"
53 . 1 101 LYS N 1 101 LYS CA 1 101 LYS CB 1 101 LYS CG -120.00 0.00 -120.03 -120.03 -120.03 0.03 1 0 "[ ]"
54 . 1 103 ASN N 1 103 ASN CA 1 103 ASN CB 1 103 ASN CG 0.00 120.00 55.73 55.73 55.73 . . 0 "[ ]"
stop_
save_
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