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 |
|
|
409699 |
1zry   |
5512 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1zry
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 48
_TA_constraint_stats_list.Viol_count 135
_TA_constraint_stats_list.Viol_total 8165.10
_TA_constraint_stats_list.Viol_max 43.49
_TA_constraint_stats_list.Viol_rms 5.91
_TA_constraint_stats_list.Viol_average_all_restraints 1.70
_TA_constraint_stats_list.Viol_average_violations_only 6.05
_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 PHI 1 4 GLY C 1 5 THR N 1 5 THR CA 1 5 THR C -169.00 -109.00 -111.47 -148.85 -103.35 5.65 5 1 "[ + 1]"
2 PHI 1 5 THR C 1 6 TRP N 1 6 TRP CA 1 6 TRP C -169.00 -109.00 -134.34 -115.57 -124.59 . . 0 "[ . 1]"
3 PHI 1 8 VAL C 1 9 TYR N 1 9 TYR CA 1 9 TYR C -169.00 -109.00 -138.12 -147.81 -113.65 . . 0 "[ . 1]"
4 PHI 1 15 GLU C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -90.00 -30.00 -65.12 -58.52 -59.67 . . 0 "[ . 1]"
5 PHI 1 16 GLU C 1 17 PHE N 1 17 PHE CA 1 17 PHE C -90.00 -30.00 -54.91 -65.52 -43.17 . . 0 "[ . 1]"
6 PHI 1 17 PHE C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -90.00 -30.00 -70.08 -78.99 -56.60 . . 0 "[ . 1]"
7 PHI 1 25 GLU C 1 26 ASP N 1 26 ASP CA 1 26 ASP C -90.00 -30.00 -54.76 -40.46 -45.91 . . 0 "[ . 1]"
8 PHI 1 27 LEU C 1 28 ILE N 1 28 ILE CA 1 28 ILE C -90.00 -30.00 -67.34 -61.53 -63.71 0.96 3 0 "[ . 1]"
9 PHI 1 28 ILE C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -90.00 -30.00 -51.24 -59.56 -42.96 . . 0 "[ . 1]"
10 PHI 1 36 PRO C 1 37 ILE N 1 37 ILE CA 1 37 ILE C -169.00 -109.00 -115.05 -131.02 -105.59 3.41 5 0 "[ . 1]"
11 PHI 1 37 ILE C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -169.00 -109.00 -122.45 -126.74 -129.24 1.72 6 0 "[ . 1]"
12 PHI 1 39 GLU C 1 40 ILE N 1 40 ILE CA 1 40 ILE C -169.00 -109.00 -116.72 -145.74 -106.29 2.71 3 0 "[ . 1]"
13 PHI 1 40 ILE C 1 41 GLN N 1 41 GLN CA 1 41 GLN C -169.00 -109.00 -132.99 -142.11 -125.05 . . 0 "[ . 1]"
14 PHI 1 42 GLN C 1 43 LYS N 1 43 LYS CA 1 43 LYS C -169.00 -109.00 -144.30 -165.34 -123.69 . . 0 "[ . 1]"
15 PHI 1 45 ASP C 1 46 ASP N 1 46 ASP CA 1 46 ASP C -169.00 -109.00 -133.80 -165.53 -112.13 . . 0 "[ . 1]"
16 PHI 1 46 ASP C 1 47 PHE N 1 47 PHE CA 1 47 PHE C -169.00 -109.00 -140.86 -141.55 -143.68 . . 0 "[ . 1]"
17 PHI 1 47 PHE C 1 48 VAL N 1 48 VAL CA 1 48 VAL C -169.00 -109.00 -113.87 -135.44 -106.17 2.83 10 0 "[ . 1]"
18 PHI 1 48 VAL C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -169.00 -109.00 -119.84 -114.46 -119.15 3.46 2 0 "[ . 1]"
19 PHI 1 49 VAL C 1 50 THR N 1 50 THR CA 1 50 THR C -169.00 -109.00 -113.23 -143.50 -101.30 7.70 9 2 "[ -. +1]"
20 PHI 1 50 THR C 1 51 SER N 1 51 SER CA 1 51 SER C -169.00 -109.00 -114.65 -114.83 -146.04 6.07 9 2 "[ - +1]"
21 PHI 1 51 SER C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -169.00 -109.00 -115.44 -108.25 -137.06 6.86 8 1 "[ . + 1]"
22 PHI 1 59 THR C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -169.00 -109.00 -121.74 -69.29 -104.81 43.49 2 2 "[ + .- 1]"
23 PHI 1 60 ASN C 1 61 SER N 1 61 SER CA 1 61 SER C -169.00 -109.00 -150.40 -158.94 -167.70 . . 0 "[ . 1]"
24 PHI 1 65 GLY C 1 66 LYS N 1 66 LYS CA 1 66 LYS C -169.00 -109.00 -156.72 -169.58 -130.24 0.58 7 0 "[ . 1]"
25 PHI 1 67 GLU C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -169.00 -109.00 -150.63 -162.87 -112.53 . . 0 "[ . 1]"
26 PHI 1 68 ALA C 1 69 ASP N 1 69 ASP CA 1 69 ASP C -169.00 -109.00 -102.43 -110.32 -144.99 37.14 10 6 "[ * ** -*+]"
27 PHI 1 70 ILE C 1 71 THR N 1 71 THR CA 1 71 THR C -169.00 -109.00 -123.51 -108.24 -108.82 3.46 7 0 "[ . 1]"
28 PHI 1 73 MET C 1 74 ASP N 1 74 ASP CA 1 74 ASP C -169.00 -109.00 -129.99 -140.62 -155.51 8.72 8 1 "[ . + 1]"
29 PHI 1 75 GLY C 1 76 LYS N 1 76 LYS CA 1 76 LYS C -169.00 -109.00 -140.15 -164.26 -104.70 4.30 5 0 "[ . 1]"
30 PHI 1 77 LYS C 1 78 LEU N 1 78 LEU CA 1 78 LEU C -169.00 -109.00 -137.48 -110.42 -125.38 1.46 6 0 "[ . 1]"
31 PHI 1 79 LYS C 1 80 CYS N 1 80 CYS CA 1 80 CYS C -169.00 -109.00 -132.76 -128.91 -136.89 2.02 9 0 "[ . 1]"
32 PHI 1 80 CYS C 1 81 THR N 1 81 THR CA 1 81 THR C -169.00 -109.00 -132.55 -115.75 -135.37 4.83 2 0 "[ . 1]"
33 PHI 1 83 HIS C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -169.00 -109.00 -124.23 -114.76 -121.68 1.65 4 0 "[ . 1]"
34 PHI 1 84 LEU C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -169.00 -109.00 -115.18 -107.45 -116.11 5.95 3 2 "[ + . - 1]"
35 PHI 1 87 GLY C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -169.00 -109.00 -138.26 -110.88 -128.94 2.97 10 0 "[ . 1]"
36 PHI 1 91 THR C 1 92 LYS N 1 92 LYS CA 1 92 LYS C -169.00 -109.00 -108.14 -165.59 -70.46 38.54 6 5 "[- **+ *1]"
37 PHI 1 101 GLU C 1 102 VAL N 1 102 VAL CA 1 102 VAL C -169.00 -109.00 -132.58 -108.69 -139.25 2.10 3 0 "[ . 1]"
38 PHI 1 102 VAL C 1 103 LYS N 1 103 LYS CA 1 103 LYS C -169.00 -109.00 -118.93 -147.55 -105.83 3.17 7 0 "[ . 1]"
39 PHI 1 105 ASN C 1 106 GLU N 1 106 GLU CA 1 106 GLU C -169.00 -109.00 -153.23 -167.15 -144.02 . . 0 "[ . 1]"
40 PHI 1 107 MET C 1 108 VAL N 1 108 VAL CA 1 108 VAL C -169.00 -109.00 -112.82 -125.55 -105.13 3.87 5 0 "[ . 1]"
41 PHI 1 111 ILE C 1 112 THR N 1 112 THR CA 1 112 THR C -169.00 -109.00 -101.91 -112.00 -123.02 35.41 2 6 "[ +*-** * 1]"
42 PHI 1 115 GLY C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -169.00 -109.00 -146.49 -169.31 -107.54 1.46 1 0 "[ . 1]"
43 PHI 1 116 VAL C 1 117 THR N 1 117 THR CA 1 117 THR C -169.00 -109.00 -128.58 -151.50 -103.72 5.28 1 1 "[+ . 1]"
44 PHI 1 117 THR C 1 118 LEU N 1 118 LEU CA 1 118 LEU C -169.00 -109.00 -112.12 -108.43 -112.52 8.67 4 2 "[ - +. 1]"
45 PHI 1 120 ARG C 1 121 ARG N 1 121 ARG CA 1 121 ARG C -169.00 -109.00 -117.94 -107.81 -107.91 6.68 10 1 "[ . +]"
46 PHI 1 121 ARG C 1 122 SER N 1 122 SER CA 1 122 SER C -169.00 -109.00 -118.79 -114.63 -122.15 2.07 10 0 "[ . 1]"
47 PHI 1 122 SER C 1 123 LYS N 1 123 LYS CA 1 123 LYS C -169.00 -109.00 -115.91 -106.17 -107.35 3.13 2 0 "[ . 1]"
48 PHI 1 124 ARG C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -169.00 -109.00 -133.69 -135.47 -141.36 . . 0 "[ . 1]"
stop_
save_
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