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 |
|
|
617112 |
5x36   |
36052 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5x36
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 67
_TA_constraint_stats_list.Viol_count 143
_TA_constraint_stats_list.Viol_total 3884.67
_TA_constraint_stats_list.Viol_max 4.49
_TA_constraint_stats_list.Viol_rms 0.56
_TA_constraint_stats_list.Viol_average_all_restraints 0.14
_TA_constraint_stats_list.Viol_average_violations_only 1.36
_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 THR C 1 2 GLN N 1 2 GLN CA 1 2 GLN C -136.80 -68.40 -79.58 -70.87 -74.03 . . 0 "[ . 1 . 2]"
2 . 1 2 GLN N 1 2 GLN CA 1 2 GLN C 1 3 SER N 110.20 161.60 141.16 133.90 145.34 . . 0 "[ . 1 . 2]"
3 . 1 3 SER C 1 4 HIS N 1 4 HIS CA 1 4 HIS C -138.20 -11.20 -70.83 -73.49 -75.20 . . 0 "[ . 1 . 2]"
4 . 1 4 HIS N 1 4 HIS CA 1 4 HIS C 1 5 TYR N 106.40 154.60 133.30 128.24 135.76 . . 0 "[ . 1 . 2]"
5 . 1 4 HIS C 1 5 TYR N 1 5 TYR CA 1 5 TYR C 45.70 85.70 75.10 75.35 75.08 . . 0 "[ . 1 . 2]"
6 . 1 5 TYR N 1 5 TYR CA 1 5 TYR C 1 6 GLY N -1.20 44.00 7.24 0.32 16.00 . . 0 "[ . 1 . 2]"
7 . 1 9 GLY C 1 10 GLY N 1 10 GLY CA 1 10 GLY C -98.70 -51.70 -99.27 -100.32 -100.47 1.86 10 0 "[ . 1 . 2]"
8 . 1 10 GLY N 1 10 GLY CA 1 10 GLY C 1 11 ILE N 125.00 -161.60 177.04 169.62 -173.25 . . 0 "[ . 1 . 2]"
9 . 1 10 GLY C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -77.90 -37.90 -61.68 -60.47 -62.46 . . 0 "[ . 1 . 2]"
10 . 1 11 ILE N 1 11 ILE CA 1 11 ILE C 1 12 GLY N 109.70 149.70 114.72 109.62 122.63 0.08 20 0 "[ . 1 . 2]"
11 . 1 11 ILE C 1 12 GLY N 1 12 GLY CA 1 12 GLY C 61.00 113.80 106.44 94.51 114.58 0.78 1 0 "[ . 1 . 2]"
12 . 1 12 GLY N 1 12 GLY CA 1 12 GLY C 1 13 TYR N -31.50 29.70 -8.47 -2.90 -6.49 . . 0 "[ . 1 . 2]"
13 . 1 12 GLY C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -113.50 -31.10 -88.46 -98.08 -105.89 . . 0 "[ . 1 . 2]"
14 . 1 13 TYR N 1 13 TYR CA 1 13 TYR C 1 14 SER N 110.30 160.30 113.13 109.15 108.57 1.73 1 0 "[ . 1 . 2]"
15 . 1 13 TYR C 1 14 SER N 1 14 SER CA 1 14 SER C -140.50 -81.50 -102.69 -109.67 -112.62 . . 0 "[ . 1 . 2]"
16 . 1 14 SER N 1 14 SER CA 1 14 SER C 1 15 GLY N -38.90 34.50 8.37 17.62 13.32 . . 0 "[ . 1 . 2]"
17 . 1 17 THR C 1 18 VAL N 1 18 VAL CA 1 18 VAL C -120.00 -43.80 -98.99 -107.60 -85.13 . . 0 "[ . 1 . 2]"
18 . 1 18 VAL N 1 18 VAL CA 1 18 VAL C 1 19 CYS N 109.60 158.20 110.42 108.92 118.99 0.68 4 0 "[ . 1 . 2]"
19 . 1 18 VAL C 1 19 CYS N 1 19 CYS CA 1 19 CYS C -155.80 -8.40 -70.57 -69.44 -69.44 . . 0 "[ . 1 . 2]"
20 . 1 19 CYS N 1 19 CYS CA 1 19 CYS C 1 20 ALA N 78.00 -163.60 155.76 146.46 164.61 . . 0 "[ . 1 . 2]"
21 . 1 20 ALA C 1 21 SER N 1 21 SER CA 1 21 SER C -78.40 -38.40 -57.26 -59.72 -60.60 . . 0 "[ . 1 . 2]"
22 . 1 21 SER N 1 21 SER CA 1 21 SER C 1 22 GLY N 113.50 153.50 123.40 116.58 136.68 . . 0 "[ . 1 . 2]"
23 . 1 21 SER C 1 22 GLY N 1 22 GLY CA 1 22 GLY C 70.10 110.10 110.81 110.92 110.85 2.05 6 0 "[ . 1 . 2]"
24 . 1 22 GLY N 1 22 GLY CA 1 22 GLY C 1 23 THR N -19.90 20.10 -14.96 -14.64 -18.42 0.49 13 0 "[ . 1 . 2]"
25 . 1 22 GLY C 1 23 THR N 1 23 THR CA 1 23 THR C -148.60 -108.60 -113.64 -123.98 -107.62 0.98 19 0 "[ . 1 . 2]"
26 . 1 23 THR N 1 23 THR CA 1 23 THR C 1 24 THR N 136.20 176.20 146.44 145.50 144.01 . . 0 "[ . 1 . 2]"
27 . 1 23 THR C 1 24 THR N 1 24 THR CA 1 24 THR C -157.60 -100.40 -111.16 -119.66 -105.24 . . 0 "[ . 1 . 2]"
28 . 1 24 THR N 1 24 THR CA 1 24 THR C 1 25 CYS N 127.50 168.90 137.11 138.08 137.68 . . 0 "[ . 1 . 2]"
29 . 1 24 THR C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -91.10 -51.10 -79.01 -80.83 -82.08 . . 0 "[ . 1 . 2]"
30 . 1 25 CYS N 1 25 CYS CA 1 25 CYS C 1 26 GLN N 98.20 164.40 104.56 109.63 106.67 0.03 11 0 "[ . 1 . 2]"
31 . 1 25 CYS C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -123.90 -55.50 -103.23 -110.59 -96.89 . . 0 "[ . 1 . 2]"
32 . 1 26 GLN N 1 26 GLN CA 1 26 GLN C 1 27 VAL N 104.90 162.10 115.19 110.89 118.95 . . 0 "[ . 1 . 2]"
33 . 1 26 GLN C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -105.00 -49.20 -75.90 -74.99 -75.87 . . 0 "[ . 1 . 2]"
34 . 1 27 VAL N 1 27 VAL CA 1 27 VAL C 1 28 LEU N 94.30 167.10 102.23 93.31 117.91 0.99 19 0 "[ . 1 . 2]"
35 . 1 29 ASN C 1 30 PRO N 1 30 PRO CA 1 30 PRO C -81.00 -41.00 -56.62 -55.47 -55.70 . . 0 "[ . 1 . 2]"
36 . 1 30 PRO N 1 30 PRO CA 1 30 PRO C 1 31 TYR N -43.20 -3.20 -34.14 -43.03 -27.26 . . 0 "[ . 1 . 2]"
37 . 1 30 PRO C 1 31 TYR N 1 31 TYR CA 1 31 TYR C -116.10 -76.10 -105.69 -111.34 -112.49 . . 0 "[ . 1 . 2]"
38 . 1 31 TYR N 1 31 TYR CA 1 31 TYR C 1 32 TYR N -23.60 16.40 -25.83 -25.73 -25.89 3.23 19 0 "[ . 1 . 2]"
39 . 1 31 TYR C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -92.30 -47.30 -95.78 -95.09 -95.17 4.49 20 0 "[ . 1 . 2]"
40 . 1 32 TYR N 1 32 TYR CA 1 32 TYR C 1 33 SER N 115.70 155.70 114.64 113.88 115.42 1.82 7 0 "[ . 1 . 2]"
41 . 1 32 TYR C 1 33 SER N 1 33 SER CA 1 33 SER C -145.20 -88.00 -130.85 -128.53 -129.33 . . 0 "[ . 1 . 2]"
42 . 1 33 SER N 1 33 SER CA 1 33 SER C 1 34 GLN N 111.20 155.80 138.56 134.54 143.55 . . 0 "[ . 1 . 2]"
43 . 1 33 SER C 1 34 GLN N 1 34 GLN CA 1 34 GLN C -153.20 -112.40 -133.96 -133.91 -134.31 . . 0 "[ . 1 . 2]"
44 . 1 34 GLN N 1 34 GLN CA 1 34 GLN C 1 35 CYS N 117.20 168.20 138.46 137.00 141.30 . . 0 "[ . 1 . 2]"
45 . 1 34 GLN C 1 35 CYS N 1 35 CYS CA 1 35 CYS C -110.50 -59.50 -76.94 -76.37 -76.80 . . 0 "[ . 1 . 2]"
46 . 1 35 CYS N 1 35 CYS CA 1 35 CYS C 1 36 LEU N 107.70 154.10 110.56 107.12 116.31 0.58 18 0 "[ . 1 . 2]"
47 . 1 2 GLN N 1 2 GLN CA 1 2 GLN CB 1 2 GLN CG 150.00 -150.00 -179.35 177.52 -172.68 . . 0 "[ . 1 . 2]"
48 . 1 3 SER N 1 3 SER CA 1 3 SER CB 1 3 SER OG 30.00 90.00 64.86 60.62 69.12 . . 0 "[ . 1 . 2]"
49 . 1 4 HIS N 1 4 HIS CA 1 4 HIS CB 1 4 HIS CG 150.00 -150.00 -168.26 -175.30 -157.32 . . 0 "[ . 1 . 2]"
50 . 1 5 TYR N 1 5 TYR CA 1 5 TYR CB 1 5 TYR CG -90.00 -30.00 -72.85 -79.63 -63.97 . . 0 "[ . 1 . 2]"
51 . 1 7 GLN N 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG 150.00 -150.00 -168.40 -178.08 -165.35 . . 0 "[ . 1 . 2]"
52 . 1 8 CYS N 1 8 CYS CA 1 8 CYS CB 1 8 CYS SG 30.00 90.00 55.62 53.79 53.05 . . 0 "[ . 1 . 2]"
53 . 1 11 ILE N 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 -90.00 -30.00 -57.66 -57.96 -58.41 . . 0 "[ . 1 . 2]"
54 . 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 1 11 ILE CD1 150.00 -150.00 175.77 173.06 177.88 . . 0 "[ . 1 . 2]"
55 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 30.00 90.00 48.28 39.94 55.19 . . 0 "[ . 1 . 2]"
56 . 1 18 VAL N 1 18 VAL CA 1 18 VAL CB 1 18 VAL CG1 150.00 -150.00 -179.63 -178.24 -178.87 . . 0 "[ . 1 . 2]"
57 . 1 23 THR N 1 23 THR CA 1 23 THR CB 1 23 THR OG1 30.00 90.00 61.35 62.16 61.91 . . 0 "[ . 1 . 2]"
58 . 1 24 THR N 1 24 THR CA 1 24 THR CB 1 24 THR OG1 30.00 90.00 50.92 52.74 51.53 . . 0 "[ . 1 . 2]"
59 . 1 25 CYS N 1 25 CYS CA 1 25 CYS CB 1 25 CYS SG 150.00 -150.00 178.57 175.65 -176.47 . . 0 "[ . 1 . 2]"
60 . 1 26 GLN N 1 26 GLN CA 1 26 GLN CB 1 26 GLN CG -90.00 -30.00 -61.99 -60.35 -60.52 . . 0 "[ . 1 . 2]"
61 . 1 27 VAL N 1 27 VAL CA 1 27 VAL CB 1 27 VAL CG1 150.00 -150.00 -178.04 175.51 -173.95 . . 0 "[ . 1 . 2]"
62 . 1 28 LEU N 1 28 LEU CA 1 28 LEU CB 1 28 LEU CG -90.00 -30.00 -59.82 -61.82 -57.36 . . 0 "[ . 1 . 2]"
63 . 1 28 LEU CA 1 28 LEU CB 1 28 LEU CG 1 28 LEU CD1 150.00 -150.00 174.75 170.01 178.57 . . 0 "[ . 1 . 2]"
64 . 1 31 TYR N 1 31 TYR CA 1 31 TYR CB 1 31 TYR CG -90.00 -30.00 -51.58 -61.60 -46.59 . . 0 "[ . 1 . 2]"
65 . 1 32 TYR N 1 32 TYR CA 1 32 TYR CB 1 32 TYR CG 150.00 -150.00 -172.29 -172.80 -173.74 . . 0 "[ . 1 . 2]"
66 . 1 33 SER N 1 33 SER CA 1 33 SER CB 1 33 SER OG -90.00 -30.00 -53.13 -52.68 -53.14 . . 0 "[ . 1 . 2]"
67 . 1 34 GLN N 1 34 GLN CA 1 34 GLN CB 1 34 GLN CG 150.00 -150.00 170.58 168.01 -175.11 . . 0 "[ . 1 . 2]"
stop_
save_
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