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 |
|
|
621351 |
5w3n   |
30304 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5w3n
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 51
_TA_constraint_stats_list.Viol_count 174
_TA_constraint_stats_list.Viol_total 1477.88
_TA_constraint_stats_list.Viol_max 2.51
_TA_constraint_stats_list.Viol_rms 0.26
_TA_constraint_stats_list.Viol_average_all_restraints 0.07
_TA_constraint_stats_list.Viol_average_violations_only 0.42
_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 . 5 70 GLN C 5 71 SER N 5 71 SER CA 5 71 SER C -140.40 -55.60 -98.14 -138.64 -140.44 0.09 1 0 "[ . 1 . 2]"
2 . 5 71 SER N 5 71 SER CA 5 71 SER C 5 72 THR N 98.30 160.50 144.41 123.16 118.28 0.11 9 0 "[ . 1 . 2]"
3 . 5 71 SER C 5 72 THR N 5 72 THR CA 5 72 THR C -152.60 -75.20 -129.96 -144.44 -117.99 . . 0 "[ . 1 . 2]"
4 . 5 72 THR N 5 72 THR CA 5 72 THR C 5 73 ASP N 101.40 154.00 132.07 128.98 127.92 . . 0 "[ . 1 . 2]"
5 . 5 72 THR C 5 73 ASP N 5 73 ASP CA 5 73 ASP C -149.90 -66.70 -144.23 -150.13 -125.12 0.23 19 0 "[ . 1 . 2]"
6 . 5 73 ASP N 5 73 ASP CA 5 73 ASP C 5 74 THR N 83.60 164.00 136.94 132.80 129.81 . . 0 "[ . 1 . 2]"
7 . 5 74 THR C 5 75 SER N 5 75 SER CA 5 75 SER C -130.20 -22.60 -131.00 -130.86 -130.93 1.38 10 0 "[ . 1 . 2]"
8 . 5 75 SER C 5 76 GLY N 5 76 GLY CA 5 76 GLY C 42.10 111.70 81.35 68.93 65.97 0.14 18 0 "[ . 1 . 2]"
9 . 5 76 GLY N 5 76 GLY CA 5 76 GLY C 5 77 TYR N -31.10 69.70 62.41 -32.22 72.21 2.51 5 0 "[ . 1 . 2]"
10 . 5 79 GLN C 5 80 SER N 5 80 SER CA 5 80 SER C 171.50 -51.70 -142.78 -130.99 -134.74 . . 0 "[ . 1 . 2]"
11 . 5 80 SER N 5 80 SER CA 5 80 SER C 5 81 SER N 127.40 -164.20 142.44 127.18 168.33 0.22 2 0 "[ . 1 . 2]"
12 . 5 80 SER C 5 81 SER N 5 81 SER CA 5 81 SER C 177.50 -101.90 -127.59 -103.86 -118.83 0.16 2 0 "[ . 1 . 2]"
13 . 5 81 SER N 5 81 SER CA 5 81 SER C 5 82 TYR N 120.70 -171.10 141.12 121.82 166.72 . . 0 "[ . 1 . 2]"
14 . 5 89 GLN C 5 90 ASN N 5 90 ASN CA 5 90 ASN C -135.00 -56.40 -101.88 -135.01 -58.24 0.01 20 0 "[ . 1 . 2]"
15 . 5 90 ASN N 5 90 ASN CA 5 90 ASN C 5 91 THR N 90.30 156.90 113.41 100.21 155.10 . . 0 "[ . 1 . 2]"
16 . 5 90 ASN C 5 91 THR N 5 91 THR CA 5 91 THR C -146.90 -63.90 -120.33 -134.57 -99.98 . . 0 "[ . 1 . 2]"
17 . 5 91 THR N 5 91 THR CA 5 91 THR C 5 92 GLY N 88.90 172.10 132.43 132.43 131.79 . . 0 "[ . 1 . 2]"
18 . 5 91 THR C 5 92 GLY N 5 92 GLY CA 5 92 GLY C -101.30 -40.90 -64.69 -60.30 -61.57 0.08 16 0 "[ . 1 . 2]"
19 . 5 92 GLY N 5 92 GLY CA 5 92 GLY C 5 93 TYR N 124.50 -162.30 -165.27 -162.34 -163.66 0.60 15 0 "[ . 1 . 2]"
20 . 5 92 GLY C 5 93 TYR N 5 93 TYR CA 5 93 TYR C -94.50 -29.70 -53.57 -47.49 -48.60 0.06 16 0 "[ . 1 . 2]"
21 . 5 93 TYR C 5 94 GLY N 5 94 GLY CA 5 94 GLY C 43.10 117.10 104.43 109.12 108.06 0.21 18 0 "[ . 1 . 2]"
22 . 5 94 GLY C 5 95 THR N 5 95 THR CA 5 95 THR C -161.10 -49.50 -117.03 -135.80 -108.09 . . 0 "[ . 1 . 2]"
23 . 5 95 THR N 5 95 THR CA 5 95 THR C 5 96 GLN N 102.60 170.20 114.79 102.40 141.06 0.20 6 0 "[ . 1 . 2]"
24 . 5 95 THR C 5 96 GLN N 5 96 GLN CA 5 96 GLN C -168.20 -85.20 -157.98 -168.41 -141.06 0.21 14 0 "[ . 1 . 2]"
25 . 5 96 GLN N 5 96 GLN CA 5 96 GLN C 5 97 SER N 106.30 -175.30 155.47 152.90 144.63 . . 0 "[ . 1 . 2]"
26 . 5 96 GLN C 5 97 SER N 5 97 SER CA 5 97 SER C -142.30 -62.70 -119.01 -139.64 -106.15 . . 0 "[ . 1 . 2]"
27 . 5 97 SER N 5 97 SER CA 5 97 SER C 5 98 THR N 102.10 178.10 125.35 111.63 141.85 . . 0 "[ . 1 . 2]"
28 . 5 97 SER C 5 98 THR N 5 98 THR CA 5 98 THR C -100.00 -34.80 -82.41 -92.54 -69.36 . . 0 "[ . 1 . 2]"
29 . 5 98 THR N 5 98 THR CA 5 98 THR C 5 99 PRO N 109.70 -176.90 170.01 161.21 174.44 . . 0 "[ . 1 . 2]"
30 . 5 98 THR C 5 99 PRO N 5 99 PRO CA 5 99 PRO C -97.20 -32.40 -57.16 -45.57 -47.79 0.50 15 0 "[ . 1 . 2]"
31 . 5 99 PRO N 5 99 PRO CA 5 99 PRO C 5 100 GLN N 108.80 -179.20 137.48 107.67 -178.86 1.13 12 0 "[ . 1 . 2]"
32 . 5 99 PRO C 5 100 GLN N 5 100 GLN CA 5 100 GLN C -178.50 -57.70 -94.87 -148.74 -151.83 0.29 16 0 "[ . 1 . 2]"
33 . 5 100 GLN N 5 100 GLN CA 5 100 GLN C 5 101 GLY N 114.60 -159.60 125.57 114.00 -159.40 0.60 3 0 "[ . 1 . 2]"
34 . 5 104 SER C 5 105 THR N 5 105 THR CA 5 105 THR C -149.30 -64.50 -102.24 -149.46 -64.39 0.16 8 0 "[ . 1 . 2]"
35 . 5 105 THR N 5 105 THR CA 5 105 THR C 5 106 GLY N 99.60 167.00 116.39 110.24 107.62 0.57 13 0 "[ . 1 . 2]"
36 . 5 107 GLY C 5 108 TYR N 5 108 TYR CA 5 108 TYR C -89.90 -34.10 -68.97 -90.42 -48.91 0.52 6 0 "[ . 1 . 2]"
37 . 5 110 SER C 5 111 SER N 5 111 SER CA 5 111 SER C -167.90 -82.10 -123.96 -128.38 -131.06 . . 0 "[ . 1 . 2]"
38 . 5 112 GLN C 5 113 SER N 5 113 SER CA 5 113 SER C -163.20 -99.60 -146.36 -163.24 -126.53 0.04 9 0 "[ . 1 . 2]"
39 . 5 113 SER N 5 113 SER CA 5 113 SER C 5 114 SER N 119.80 -176.60 168.19 -176.81 -177.88 0.26 10 0 "[ . 1 . 2]"
40 . 5 113 SER C 5 114 SER N 5 114 SER CA 5 114 SER C 144.80 -70.00 -146.94 -171.41 -121.48 . . 0 "[ . 1 . 2]"
41 . 5 114 SER N 5 114 SER CA 5 114 SER C 5 115 GLN N 116.40 -166.80 136.33 138.01 135.05 . . 0 "[ . 1 . 2]"
42 . 5 115 GLN C 5 116 SER N 5 116 SER CA 5 116 SER C -170.00 -85.40 -165.54 -169.38 -169.70 0.27 5 0 "[ . 1 . 2]"
43 . 5 116 SER N 5 116 SER CA 5 116 SER C 5 117 SER N 108.40 -172.40 165.01 175.46 171.32 . . 0 "[ . 1 . 2]"
44 . 5 116 SER C 5 117 SER N 5 117 SER CA 5 117 SER C -162.60 -69.80 -153.51 -156.23 -162.60 0.36 18 0 "[ . 1 . 2]"
45 . 5 117 SER N 5 117 SER CA 5 117 SER C 5 118 TYR N 92.80 -166.40 144.83 154.83 147.15 . . 0 "[ . 1 . 2]"
46 . 5 119 GLY C 5 120 GLN N 5 120 GLN CA 5 120 GLN C -96.00 -35.60 -90.90 -82.48 -90.71 0.49 17 0 "[ . 1 . 2]"
47 . 5 120 GLN N 5 120 GLN CA 5 120 GLN C 5 121 GLN N 104.60 174.40 125.17 159.11 133.44 0.04 15 0 "[ . 1 . 2]"
48 . 5 120 GLN C 5 121 GLN N 5 121 GLN CA 5 121 GLN C -168.50 -86.90 -139.59 -132.49 -138.28 0.06 7 0 "[ . 1 . 2]"
49 . 5 121 GLN N 5 121 GLN CA 5 121 GLN C 5 122 SER N 107.90 -174.30 137.78 140.77 139.40 . . 0 "[ . 1 . 2]"
50 . 5 121 GLN C 5 122 SER N 5 122 SER CA 5 122 SER C -163.80 -37.60 -131.31 -163.94 -114.16 0.14 9 0 "[ . 1 . 2]"
51 . 5 122 SER N 5 122 SER CA 5 122 SER C 5 123 SER N 105.50 -163.70 126.10 125.17 122.21 0.02 3 0 "[ . 1 . 2]"
stop_
save_
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