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 |
|
|
384281 |
1kdf   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1kdf
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 66
_TA_constraint_stats_list.Viol_count 7
_TA_constraint_stats_list.Viol_total 2.32
_TA_constraint_stats_list.Viol_max 0.73
_TA_constraint_stats_list.Viol_rms 0.13
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 0.33
_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 6 VAL N 1 6 VAL CA 1 6 VAL CB 1 6 VAL CG1 150.00 -150.00 -171.30 -171.30 -171.30 . . 0 "[ ]"
2 . 1 7 VAL N 1 7 VAL CA 1 7 VAL CB 1 7 VAL CG1 150.00 -150.00 -174.46 -174.46 -174.46 . . 0 "[ ]"
3 . 1 9 ASN N 1 9 ASN CA 1 9 ASN CB 1 9 ASN CG 150.00 -150.00 -158.10 -158.10 -158.10 . . 0 "[ ]"
4 . 1 12 ILE N 1 12 ILE CA 1 12 ILE CB 1 12 ILE CG1 -90.00 -30.00 -53.66 -53.66 -53.66 . . 0 "[ ]"
5 . 1 14 ILE N 1 14 ILE CA 1 14 ILE CB 1 14 ILE CG1 150.00 -150.00 -175.47 -175.47 -175.47 . . 0 "[ ]"
6 . 1 14 ILE CA 1 14 ILE CB 1 14 ILE CG1 1 14 ILE CD1 150.00 -150.00 176.29 176.29 176.29 . . 0 "[ ]"
7 . 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG -90.00 -30.00 -74.35 -74.35 -74.35 . . 0 "[ ]"
8 . 1 16 THR N 1 16 THR CA 1 16 THR CB 1 16 THR OG1 -90.00 -30.00 -47.55 -47.55 -47.55 . . 0 "[ ]"
9 . 1 18 LEU N 1 18 LEU CA 1 18 LEU CB 1 18 LEU CG -90.00 -30.00 -62.70 -62.70 -62.70 . . 0 "[ ]"
10 . 1 19 THR N 1 19 THR CA 1 19 THR CB 1 19 THR OG1 30.00 90.00 52.57 52.57 52.57 . . 0 "[ ]"
11 . 1 20 LEU N 1 20 LEU CA 1 20 LEU CB 1 20 LEU CG -90.00 -30.00 -77.49 -77.49 -77.49 . . 0 "[ ]"
12 . 1 23 MET N 1 23 MET CA 1 23 MET CB 1 23 MET CG -90.00 -30.00 -68.42 -68.42 -68.42 . . 0 "[ ]"
13 . 1 23 MET CA 1 23 MET CB 1 23 MET CG 1 23 MET SD 150.00 -150.00 -149.87 -149.87 -149.87 0.13 1 0 "[ ]"
14 . 1 24 ARG N 1 24 ARG CA 1 24 ARG CB 1 24 ARG CG 30.00 90.00 54.44 54.44 54.44 . . 0 "[ ]"
15 . 1 27 VAL N 1 27 VAL CA 1 27 VAL CB 1 27 VAL CG1 150.00 -150.00 -172.11 -172.11 -172.11 . . 0 "[ ]"
16 . 1 28 VAL N 1 28 VAL CA 1 28 VAL CB 1 28 VAL CG1 -90.00 -30.00 -65.86 -65.86 -65.86 . . 0 "[ ]"
17 . 1 29 THR N 1 29 THR CA 1 29 THR CB 1 29 THR OG1 150.00 -150.00 175.55 175.55 175.55 . . 0 "[ ]"
18 . 1 33 ILE N 1 33 ILE CA 1 33 ILE CB 1 33 ILE CG1 -90.00 -30.00 -54.07 -54.07 -54.07 . . 0 "[ ]"
19 . 1 33 ILE CA 1 33 ILE CB 1 33 ILE CG1 1 33 ILE CD1 150.00 -150.00 169.59 169.59 169.59 . . 0 "[ ]"
20 . 1 38 ILE N 1 38 ILE CA 1 38 ILE CB 1 38 ILE CG1 -90.00 -30.00 -59.17 -59.17 -59.17 . . 0 "[ ]"
21 . 1 42 VAL N 1 42 VAL CA 1 42 VAL CB 1 42 VAL CG1 150.00 -150.00 -173.74 -173.74 -173.74 . . 0 "[ ]"
22 . 1 44 MET N 1 44 MET CA 1 44 MET CB 1 44 MET CG -90.00 -30.00 -70.97 -70.97 -70.97 . . 0 "[ ]"
23 . 1 46 VAL N 1 46 VAL CA 1 46 VAL CB 1 46 VAL CG1 -90.00 -30.00 -65.71 -65.71 -65.71 . . 0 "[ ]"
24 . 1 47 ASN N 1 47 ASN CA 1 47 ASN CB 1 47 ASN CG 30.00 90.00 65.07 65.07 65.07 . . 0 "[ ]"
25 . 1 50 VAL N 1 50 VAL CA 1 50 VAL CB 1 50 VAL CG1 150.00 -150.00 -172.56 -172.56 -172.56 . . 0 "[ ]"
26 . 1 55 THR N 1 55 THR CA 1 55 THR CB 1 55 THR OG1 -90.00 -30.00 -38.50 -38.50 -38.50 . . 0 "[ ]"
27 . 1 56 LEU N 1 56 LEU CA 1 56 LEU CB 1 56 LEU CG 150.00 -150.00 -159.27 -159.27 -159.27 . . 0 "[ ]"
28 . 1 57 MET N 1 57 MET CA 1 57 MET CB 1 57 MET CG -90.00 -30.00 -67.06 -67.06 -67.06 . . 0 "[ ]"
29 . 1 59 ASP N 1 59 ASP CA 1 59 ASP CB 1 59 ASP CG 30.00 90.00 53.87 53.87 53.87 . . 0 "[ ]"
30 . 1 61 VAL N 1 61 VAL CA 1 61 VAL CB 1 61 VAL CG1 150.00 -150.00 -173.33 -173.33 -173.33 . . 0 "[ ]"
31 . 1 64 TYR N 1 64 TYR CA 1 64 TYR CB 1 64 TYR CG 150.00 -150.00 -171.38 -171.38 -171.38 . . 0 "[ ]"
32 . 1 4 ALA C 1 5 SER N 1 5 SER CA 1 5 SER C -150.00 -90.00 -110.85 -110.85 -110.85 . . 0 "[ ]"
33 . 1 6 VAL C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -150.00 -90.00 -89.97 -89.97 -89.97 0.03 1 0 "[ ]"
34 . 1 7 VAL C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -90.00 -20.00 -67.70 -67.70 -67.70 . . 0 "[ ]"
35 . 1 9 ASN C 1 10 GLN N 1 10 GLN CA 1 10 GLN C 150.00 -150.00 -149.42 -149.42 -149.42 0.58 1 0 "[ ]"
36 . 1 10 GLN C 1 11 LEU N 1 11 LEU CA 1 11 LEU C -90.00 -20.00 -70.91 -70.91 -70.91 . . 0 "[ ]"
37 . 1 11 LEU C 1 12 ILE N 1 12 ILE CA 1 12 ILE C -150.00 -90.00 -92.21 -92.21 -92.21 . . 0 "[ ]"
38 . 1 13 PRO C 1 14 ILE N 1 14 ILE CA 1 14 ILE C -90.00 -20.00 -75.73 -75.73 -75.73 . . 0 "[ ]"
39 . 1 16 THR C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -90.00 -20.00 -88.84 -88.84 -88.84 . . 0 "[ ]"
40 . 1 17 ALA C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -90.00 -20.00 -83.15 -83.15 -83.15 . . 0 "[ ]"
41 . 1 18 LEU C 1 19 THR N 1 19 THR CA 1 19 THR C -150.00 -90.00 -149.80 -149.80 -149.80 . . 0 "[ ]"
42 . 1 19 THR C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -90.00 -20.00 -61.99 -61.99 -61.99 . . 0 "[ ]"
43 . 1 20 LEU C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -90.00 -20.00 -70.14 -70.14 -70.14 . . 0 "[ ]"
44 . 1 22 MET C 1 23 MET N 1 23 MET CA 1 23 MET C -150.00 -90.00 -149.50 -149.50 -149.50 . . 0 "[ ]"
45 . 1 23 MET C 1 24 ARG N 1 24 ARG CA 1 24 ARG C -160.00 -80.00 -159.74 -159.74 -159.74 . . 0 "[ ]"
46 . 1 24 ARG C 1 25 SER N 1 25 SER CA 1 25 SER C -160.00 -80.00 -94.58 -94.58 -94.58 . . 0 "[ ]"
47 . 1 27 VAL C 1 28 VAL N 1 28 VAL CA 1 28 VAL C -160.00 -80.00 -155.49 -155.49 -155.49 . . 0 "[ ]"
48 . 1 28 VAL C 1 29 THR N 1 29 THR CA 1 29 THR C -150.00 -90.00 -133.73 -133.73 -133.73 . . 0 "[ ]"
49 . 1 30 PRO C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -90.00 -20.00 -63.41 -63.41 -63.41 . . 0 "[ ]"
50 . 1 32 GLY C 1 33 ILE N 1 33 ILE CA 1 33 ILE C -90.00 -20.00 -71.78 -71.78 -71.78 . . 0 "[ ]"
51 . 1 34 PRO C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -90.00 -20.00 -90.73 -90.73 -90.73 0.73 1 0 "[ ]"
52 . 1 35 ALA C 1 36 GLU N 1 36 GLU CA 1 36 GLU C -90.00 -20.00 -90.43 -90.43 -90.43 0.43 1 0 "[ ]"
53 . 1 37 ASP C 1 38 ILE N 1 38 ILE CA 1 38 ILE C -90.00 -20.00 -58.29 -58.29 -58.29 . . 0 "[ ]"
54 . 1 41 LEU C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -90.00 -20.00 -88.16 -88.16 -88.16 . . 0 "[ ]"
55 . 1 44 MET C 1 45 GLN N 1 45 GLN CA 1 45 GLN C -160.00 -80.00 -80.01 -80.01 -80.01 . . 0 "[ ]"
56 . 1 45 GLN C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -160.00 -80.00 -94.38 -94.38 -94.38 . . 0 "[ ]"
57 . 1 46 VAL C 1 47 ASN N 1 47 ASN CA 1 47 ASN C -160.00 -80.00 -79.67 -79.67 -79.67 0.33 1 0 "[ ]"
58 . 1 48 ARG C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -90.00 -20.00 -83.90 -83.90 -83.90 . . 0 "[ ]"
59 . 1 49 ALA C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -160.00 -80.00 -117.10 -117.10 -117.10 . . 0 "[ ]"
60 . 1 51 PRO C 1 52 LEU N 1 52 LEU CA 1 52 LEU C -90.00 -20.00 -65.42 -65.42 -65.42 . . 0 "[ ]"
61 . 1 54 THR C 1 55 THR N 1 55 THR CA 1 55 THR C -90.00 -20.00 -61.64 -61.64 -61.64 . . 0 "[ ]"
62 . 1 56 LEU C 1 57 MET N 1 57 MET CA 1 57 MET C -160.00 -80.00 -95.14 -95.14 -95.14 . . 0 "[ ]"
63 . 1 58 PRO C 1 59 ASP N 1 59 ASP CA 1 59 ASP C -90.00 -20.00 -68.11 -68.11 -68.11 . . 0 "[ ]"
64 . 1 60 MET C 1 61 VAL N 1 61 VAL CA 1 61 VAL C -160.00 -80.00 -79.91 -79.91 -79.91 0.09 1 0 "[ ]"
65 . 1 61 VAL C 1 62 LYS N 1 62 LYS CA 1 62 LYS C -90.00 -20.00 -67.87 -67.87 -67.87 . . 0 "[ ]"
66 . 1 63 GLY C 1 64 TYR N 1 64 TYR CA 1 64 TYR C -90.00 -20.00 -89.93 -89.93 -89.93 . . 0 "[ ]"
stop_
save_
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