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 |
|
|
412464 |
2baf   |
6893 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2baf
save_distance_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 466
_TA_constraint_stats_list.Viol_total 19287.19
_TA_constraint_stats_list.Viol_max 10.77
_TA_constraint_stats_list.Viol_rms 1.64
_TA_constraint_stats_list.Viol_average_all_restraints 0.95
_TA_constraint_stats_list.Viol_average_violations_only 2.07
_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 16 GLN C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -80.08 -59.86 -68.72 -65.13 -67.67 0.70 8 0 "[ . 1 . 2]"
2 . 1 31 GLU C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -87.46 -56.66 -70.61 -86.21 -56.24 0.42 3 0 "[ . 1 . 2]"
3 . 1 47 THR C 1 48 ARG N 1 48 ARG CA 1 48 ARG C -145.44 -112.98 -143.94 -144.54 -145.54 1.25 13 0 "[ . 1 . 2]"
4 . 1 48 ARG C 1 49 ARG N 1 49 ARG CA 1 49 ARG C -119.68 -88.26 -95.65 -120.29 -87.71 0.61 2 0 "[ . 1 . 2]"
5 . 1 52 SER C 1 53 LYS N 1 53 LYS CA 1 53 LYS C -138.05 -75.87 -92.52 -85.20 -95.56 2.81 11 0 "[ . 1 . 2]"
6 . 1 53 LYS C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -125.96 -88.04 -124.50 -129.33 -106.72 3.37 15 0 "[ . 1 . 2]"
7 . 1 54 VAL C 1 55 ILE N 1 55 ILE CA 1 55 ILE C -126.32 -101.68 -124.79 -128.66 -107.82 2.34 14 0 "[ . 1 . 2]"
8 . 1 55 ILE C 1 56 THR N 1 56 THR CA 1 56 THR C -127.51 -103.83 -129.41 -130.74 -131.61 4.91 6 0 "[ . 1 . 2]"
9 . 1 56 THR C 1 57 LYS N 1 57 LYS CA 1 57 LYS C -118.43 -80.47 -124.15 -121.47 -121.85 9.16 14 12 "[ *-* * *1** +* ** *]"
10 . 1 57 LYS C 1 58 THR N 1 58 THR CA 1 58 THR C -118.76 -90.12 -116.74 -116.81 -118.80 1.87 8 0 "[ . 1 . 2]"
11 . 1 58 THR C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -129.37 -109.13 -132.09 -133.47 -131.47 4.10 17 0 "[ . 1 . 2]"
12 . 1 59 VAL C 1 60 THR N 1 60 THR CA 1 60 THR C -106.09 -83.67 -109.50 -109.77 -110.16 7.39 8 2 "[ . + 1 - . 2]"
13 . 1 61 ASN C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -69.38 -49.38 -69.21 -74.81 -61.13 5.43 8 2 "[ . + 1 - . 2]"
14 . 1 62 ALA C 1 63 ASP N 1 63 ASP CA 1 63 ASP C -94.12 -74.12 -69.67 -75.25 -65.74 8.38 6 11 "[* **+ **** * * -]"
15 . 1 63 ASP C 1 64 GLY N 1 64 GLY CA 1 64 GLY C 82.64 102.64 91.17 82.42 98.32 0.22 8 0 "[ . 1 . 2]"
16 . 1 66 THR C 1 67 GLU N 1 67 GLU CA 1 67 GLU C -131.08 -95.58 -97.23 -131.43 -92.78 2.80 15 0 "[ . 1 . 2]"
17 . 1 67 GLU C 1 68 THR N 1 68 THR CA 1 68 THR C -130.64 -100.08 -105.08 -111.52 -97.74 2.34 12 0 "[ . 1 . 2]"
18 . 1 70 LYS C 1 71 GLU N 1 71 GLU CA 1 71 GLU C -115.46 -53.88 -97.63 -98.00 -101.07 . . 0 "[ . 1 . 2]"
19 . 1 71 GLU C 1 72 VAL N 1 72 VAL CA 1 72 VAL C -125.59 -88.13 -128.11 -129.16 -127.39 3.57 18 0 "[ . 1 . 2]"
20 . 1 72 VAL C 1 73 VAL N 1 73 VAL CA 1 73 VAL C -127.77 -107.77 -125.32 -130.12 -107.19 2.35 9 0 "[ . 1 . 2]"
21 . 1 100 ASP C 1 101 PHE N 1 101 PHE CA 1 101 PHE C -79.60 -59.60 -68.46 -64.50 -65.44 0.18 11 0 "[ . 1 . 2]"
22 . 1 102 PHE C 1 103 HIS N 1 103 HIS CA 1 103 HIS C -77.30 -54.48 -66.25 -76.59 -54.37 0.11 20 0 "[ . 1 . 2]"
23 . 1 108 ASP C 1 109 PHE N 1 109 PHE CA 1 109 PHE C -95.36 -59.86 -69.07 -59.94 -63.21 0.31 13 0 "[ . 1 . 2]"
24 . 1 122 GLY C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -102.40 -55.74 -68.59 -88.01 -52.24 3.50 1 0 "[ . 1 . 2]"
25 . 1 123 LEU C 1 124 ALA N 1 124 ALA CA 1 124 ALA C -87.69 -67.69 -74.08 -81.14 -89.15 1.46 1 0 "[ . 1 . 2]"
26 . 1 17 GLU N 1 17 GLU CA 1 17 GLU C 1 18 PHE N -48.50 -28.50 -35.89 -35.18 -38.74 1.32 3 0 "[ . 1 . 2]"
27 . 1 32 LEU N 1 32 LEU CA 1 32 LEU C 1 33 LEU N -41.00 8.48 -19.06 -41.11 8.67 0.19 7 0 "[ . 1 . 2]"
28 . 1 48 ARG N 1 48 ARG CA 1 48 ARG C 1 49 ARG N 143.78 166.58 145.82 141.86 167.63 1.92 5 0 "[ . 1 . 2]"
29 . 1 49 ARG N 1 49 ARG CA 1 49 ARG C 1 50 SER N 123.88 143.88 133.74 131.15 127.60 2.11 17 0 "[ . 1 . 2]"
30 . 1 53 LYS N 1 53 LYS CA 1 53 LYS C 1 54 VAL N 105.55 157.79 103.74 99.68 112.33 5.87 10 3 "[ .- *+ . 2]"
31 . 1 54 VAL N 1 54 VAL CA 1 54 VAL C 1 55 ILE N 118.44 142.98 116.70 113.60 120.51 4.84 3 0 "[ . 1 . 2]"
32 . 1 55 ILE N 1 55 ILE CA 1 55 ILE C 1 56 THR N 116.18 144.02 124.80 124.92 122.45 2.54 4 0 "[ . 1 . 2]"
33 . 1 56 THR N 1 56 THR CA 1 56 THR C 1 57 LYS N 114.93 139.23 113.75 114.51 113.90 4.34 11 0 "[ . 1 . 2]"
34 . 1 57 LYS N 1 57 LYS CA 1 57 LYS C 1 58 THR N 115.41 139.05 113.43 113.35 113.06 4.07 16 0 "[ . 1 . 2]"
35 . 1 58 THR N 1 58 THR CA 1 58 THR C 1 59 VAL N 121.89 142.05 131.94 134.73 132.43 . . 0 "[ . 1 . 2]"
36 . 1 59 VAL N 1 59 VAL CA 1 59 VAL C 1 60 THR N 115.33 157.29 122.07 118.68 126.79 . . 0 "[ . 1 . 2]"
37 . 1 60 THR N 1 60 THR CA 1 60 THR C 1 61 ASN N 110.42 132.98 129.98 110.39 136.54 3.56 19 0 "[ . 1 . 2]"
38 . 1 61 ASN N 1 61 ASN CA 1 61 ASN C 1 62 ALA N 122.83 -157.17 157.77 143.97 172.83 . . 0 "[ . 1 . 2]"
39 . 1 62 ALA N 1 62 ALA CA 1 62 ALA C 1 63 ASP N -39.72 -19.72 -30.12 -36.40 -39.96 10.77 19 4 "[ . * 1 * .- +2]"
40 . 1 63 ASP N 1 63 ASP CA 1 63 ASP C 1 64 GLY N -11.47 8.53 4.86 8.57 8.55 0.42 8 0 "[ . 1 . 2]"
41 . 1 64 GLY N 1 64 GLY CA 1 64 GLY C 1 65 ARG N -12.69 7.31 7.41 1.07 11.16 3.85 16 0 "[ . 1 . 2]"
42 . 1 67 GLU N 1 67 GLU CA 1 67 GLU C 1 68 THR N 118.25 153.05 125.84 127.61 122.21 2.36 12 0 "[ . 1 . 2]"
43 . 1 68 THR N 1 68 THR CA 1 68 THR C 1 69 THR N 112.96 132.96 109.58 105.97 112.43 6.99 17 3 "[ - . 1* . + 2]"
44 . 1 71 GLU N 1 71 GLU CA 1 71 GLU C 1 72 VAL N 116.04 156.64 146.10 131.97 157.09 0.45 6 0 "[ . 1 . 2]"
45 . 1 72 VAL N 1 72 VAL CA 1 72 VAL C 1 73 VAL N 117.75 142.71 130.89 116.24 143.23 1.51 12 0 "[ . 1 . 2]"
46 . 1 73 VAL N 1 73 VAL CA 1 73 VAL C 1 74 LYS N 118.24 151.78 119.70 114.32 135.44 3.92 3 0 "[ . 1 . 2]"
47 . 1 101 PHE N 1 101 PHE CA 1 101 PHE C 1 102 PHE N -56.05 -10.29 -35.71 -56.80 -9.37 0.92 9 0 "[ . 1 . 2]"
48 . 1 103 HIS N 1 103 HIS CA 1 103 HIS C 1 104 ARG N -47.55 -22.75 -34.76 -48.78 -22.46 1.23 5 0 "[ . 1 . 2]"
49 . 1 109 PHE N 1 109 PHE CA 1 109 PHE C 1 110 PHE N -50.35 3.31 -27.67 -19.48 -29.45 0.23 5 0 "[ . 1 . 2]"
50 . 1 123 LEU N 1 123 LEU CA 1 123 LEU C 1 124 ALA N 127.33 147.33 135.05 126.53 148.42 1.09 12 0 "[ . 1 . 2]"
51 . 1 124 ALA N 1 124 ALA CA 1 124 ALA C 1 125 PRO N 135.53 161.59 160.86 151.73 163.00 1.41 6 0 "[ . 1 . 2]"
stop_
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