NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512054 |
2yhh   |
17625 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2yhh
save_dihedral_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 8
_TA_constraint_stats_list.Viol_total 1131.56
_TA_constraint_stats_list.Viol_max 159.52
_TA_constraint_stats_list.Viol_rms 24.40
_TA_constraint_stats_list.Viol_average_all_restraints 4.79
_TA_constraint_stats_list.Viol_average_violations_only 70.72
_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 44 ASN N 1 44 ASN CA 1 44 ASN CB 1 44 ASN CG -95.00 -25.00 -91.81 -92.22 -91.40 . . 0 "[ ]"
2 . 1 45 ILE N 1 45 ILE CA 1 45 ILE CB 1 45 ILE CG1 155.00 -155.00 -171.48 -171.58 -171.38 . . 0 "[ ]"
3 . 1 45 ILE CA 1 45 ILE CB 1 45 ILE CG1 1 45 ILE CD1 35.00 85.00 83.14 81.04 85.24 0.24 1 0 "[ ]"
4 . 1 46 ASP N 1 46 ASP CA 1 46 ASP CB 1 46 ASP CG -85.00 -35.00 -65.26 -64.89 -65.64 . . 0 "[ ]"
5 . 1 48 GLU N 1 48 GLU CA 1 48 GLU CB 1 48 GLU CG -80.00 -40.00 -60.70 -60.70 -60.70 . . 0 "[ ]"
6 . 1 53 ASP N 1 53 ASP CA 1 53 ASP CB 1 53 ASP CG -80.00 -40.00 -47.54 -47.76 -47.33 . . 0 "[ ]"
7 . 1 54 GLN N 1 54 GLN CA 1 54 GLN CB 1 54 GLN CG 40.00 80.00 63.44 61.08 65.79 . . 0 "[ ]"
8 . 1 55 ASN N 1 55 ASN CA 1 55 ASN CB 1 55 ASN CG -80.00 -40.00 -44.62 -41.72 -47.53 . . 0 "[ ]"
9 . 1 56 PHE N 1 56 PHE CA 1 56 PHE CB 1 56 PHE CG 40.00 80.00 55.97 74.88 37.05 2.95 1 0 "[ ]"
10 . 1 56 PHE CA 1 56 PHE CB 1 56 PHE CG 1 56 PHE CD1 50.00 130.00 52.76 95.26 10.25 39.75 1 1 "[+ ]"
11 . 1 57 GLN N 1 57 GLN CA 1 57 GLN CB 1 57 GLN CG 40.00 80.00 72.53 69.22 75.84 . . 0 "[ ]"
12 . 1 58 GLU N 1 58 GLU CA 1 58 GLU CB 1 58 GLU CG -80.00 -40.00 -64.61 -66.00 -63.23 . . 0 "[ ]"
13 . 1 59 THR N 1 59 THR CA 1 59 THR CB 1 59 THR OG1 40.00 80.00 62.16 61.06 63.25 . . 0 "[ ]"
14 . 1 81 GLN N 1 81 GLN CA 1 81 GLN CB 1 81 GLN CG 160.00 -160.00 -173.72 -174.36 -173.09 . . 0 "[ ]"
15 . 1 81 GLN CA 1 81 GLN CB 1 81 GLN CG 1 81 GLN CD 160.00 -160.00 -176.32 -175.59 -177.05 . . 0 "[ ]"
16 . 1 82 THR N 1 82 THR CA 1 82 THR CB 1 82 THR OG1 40.00 80.00 64.53 75.42 53.65 . . 0 "[ ]"
17 . 1 83 MET N 1 83 MET CA 1 83 MET CB 1 83 MET CG -80.00 -40.00 -50.33 -50.20 -50.46 . . 0 "[ ]"
18 . 1 84 ASP N 1 84 ASP CA 1 84 ASP CB 1 84 ASP CG -80.00 -40.00 -66.90 -66.98 -66.83 . . 0 "[ ]"
19 . 1 86 GLU N 1 86 GLU CA 1 86 GLU CB 1 86 GLU CG -80.00 -40.00 -60.77 -60.77 -60.77 . . 0 "[ ]"
20 . 2 1 MAN O1 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 -80.00 -40.00 -69.83 -65.69 -73.97 . . 0 "[ ]"
21 . 2 1 MAN O1 2 1 MAN C1 2 1 MAN C2 2 1 MAN O2 160.00 -160.00 171.25 176.95 165.55 . . 0 "[ ]"
22 . 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 -80.00 -40.00 -60.79 -67.55 -54.02 . . 0 "[ ]"
23 . 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 2 1 MAN O3 160.00 -160.00 179.77 175.26 -175.72 . . 0 "[ ]"
24 . 2 1 MAN O2 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 40.00 80.00 58.10 48.20 67.99 . . 0 "[ ]"
25 . 2 1 MAN O2 2 1 MAN C2 2 1 MAN C3 2 1 MAN O3 -80.00 -40.00 -61.35 -68.98 -53.71 . . 0 "[ ]"
26 . 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 40.00 80.00 59.02 64.00 54.03 . . 0 "[ ]"
27 . 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 2 1 MAN O4 160.00 -160.00 179.75 -175.13 174.63 . . 0 "[ ]"
28 . 2 1 MAN O3 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 160.00 -160.00 179.01 -177.44 175.45 . . 0 "[ ]"
29 . 2 1 MAN O3 2 1 MAN C3 2 1 MAN C4 2 1 MAN O4 -80.00 -40.00 -60.26 -56.58 -63.95 . . 0 "[ ]"
30 . 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 160.00 -160.00 -171.30 -173.93 -168.66 . . 0 "[ ]"
31 . 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 -80.00 -40.00 -50.94 -53.65 -48.24 . . 0 "[ ]"
32 . 2 1 MAN O4 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 40.00 80.00 67.25 63.98 70.52 . . 0 "[ ]"
33 . 2 1 MAN O4 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 160.00 -160.00 -172.39 -175.73 -169.06 . . 0 "[ ]"
34 . 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 2 1 MAN O6 -80.00 -40.00 -53.99 -53.59 -54.40 . . 0 "[ ]"
35 . 2 1 MAN O5 2 1 MAN C5 2 1 MAN C6 2 1 MAN O6 160.00 -160.00 -175.76 -175.12 -176.40 . . 0 "[ ]"
36 . 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 2 1 MAN C1 40.00 80.00 49.11 47.79 50.43 . . 0 "[ ]"
37 . 2 1 MAN C6 2 1 MAN C5 2 1 MAN O5 2 1 MAN C1 160.00 -160.00 172.76 170.85 174.67 . . 0 "[ ]"
38 . 2 1 MAN C2 2 1 MAN O2 2 1 MAN C1 2 1 MAN O5 60.00 120.00 120.08 124.61 115.55 4.61 2 0 "[ ]"
39 . 2 1 MAN O2 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 -80.00 -40.00 118.92 117.35 120.48 159.52 1 2 [+-]
40 . 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 -80.00 -40.00 -60.79 -67.55 -54.02 . . 0 "[ ]"
41 . 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 40.00 80.00 59.02 64.00 54.03 . . 0 "[ ]"
42 . 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 160.00 -160.00 -171.30 -173.93 -168.66 . . 0 "[ ]"
43 . 2 1 MAN O2 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 40.00 80.00 58.10 48.20 67.99 . . 0 "[ ]"
44 . 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 2 1 MAN O3 160.00 -160.00 179.77 175.26 -175.72 . . 0 "[ ]"
45 . 2 1 MAN O2 2 1 MAN C2 2 1 MAN C3 2 1 MAN O3 -80.00 -40.00 -61.35 -68.98 -53.71 . . 0 "[ ]"
46 . 2 1 MAN O3 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 160.00 -160.00 179.01 -177.44 175.45 . . 0 "[ ]"
47 . 2 1 MAN C2 2 1 MAN C3 2 1 MAN C4 2 1 MAN O4 160.00 -160.00 179.75 -175.13 174.63 . . 0 "[ ]"
48 . 2 1 MAN O3 2 1 MAN C3 2 1 MAN C4 2 1 MAN O4 -80.00 -40.00 -60.26 -56.58 -63.95 . . 0 "[ ]"
49 . 2 1 MAN O4 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 40.00 80.00 67.25 63.98 70.52 . . 0 "[ ]"
50 . 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 2 1 MAN C1 40.00 80.00 49.11 47.79 50.43 . . 0 "[ ]"
51 . 2 1 MAN O2 2 1 MAN C1 2 1 MAN O5 2 1 MAN C5 20.00 100.00 -80.68 -79.16 -82.21 102.21 1 2 [+-]
52 . 2 1 MAN C3 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 -80.00 -40.00 -50.94 -53.65 -48.24 . . 0 "[ ]"
53 . 2 1 MAN C2 2 1 MAN C1 2 1 MAN O5 2 1 MAN C5 -80.00 -40.00 -49.80 -49.17 -50.44 . . 0 "[ ]"
54 . 2 1 MAN O5 2 1 MAN C1 2 1 MAN C2 2 1 MAN C3 40.00 80.00 53.15 58.01 48.28 . . 0 "[ ]"
55 . 2 1 MAN O4 2 1 MAN C4 2 1 MAN C5 2 1 MAN O5 160.00 -160.00 -172.39 -175.73 -169.06 . . 0 "[ ]"
56 . 2 1 MAN C6 2 1 MAN C5 2 1 MAN O5 2 1 MAN C1 160.00 -160.00 172.76 170.85 174.67 . . 0 "[ ]"
57 . 2 1 MAN O5 2 1 MAN C1 2 1 MAN C2 2 1 MAN O2 -80.00 -40.00 -65.77 -59.34 -72.20 . . 0 "[ ]"
58 . 2 1 MAN C4 2 1 MAN C5 2 1 MAN C6 2 1 MAN O6 -80.00 -40.00 -53.99 -53.59 -54.40 . . 0 "[ ]"
59 . 2 1 MAN O5 2 1 MAN C5 2 1 MAN C6 2 1 MAN O6 160.00 -160.00 -175.76 -175.12 -176.40 . . 0 "[ ]"
stop_
save_
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