NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485015 |
2jvv   |
15490 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2jvv
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 34
_TA_constraint_stats_list.Viol_count 70
_TA_constraint_stats_list.Viol_total 151876.08
_TA_constraint_stats_list.Viol_max 120.61
_TA_constraint_stats_list.Viol_rms 33.30
_TA_constraint_stats_list.Viol_average_all_restraints 11.17
_TA_constraint_stats_list.Viol_average_violations_only 108.48
_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 . 1 128 PHE N 1 128 PHE CA 1 128 PHE CB 1 128 PHE HB3 160.00 -160.00 -176.76 -175.17 -175.62 . . 0 "[ . 1 . 2]"
2 . 1 128 PHE N 1 128 PHE CA 1 128 PHE CB 1 128 PHE HB3 160.00 -160.00 -176.76 -175.17 -175.62 . . 0 "[ . 1 . 2]"
3 . 1 128 PHE HA 1 128 PHE CA 1 128 PHE CB 1 128 PHE HB2 160.00 -160.00 -176.77 -175.13 -175.60 . . 0 "[ . 1 . 2]"
4 . 1 128 PHE HA 1 128 PHE CA 1 128 PHE CB 1 128 PHE HB2 160.00 -160.00 -176.77 -175.13 -175.60 . . 0 "[ . 1 . 2]"
5 . 1 134 VAL N 1 134 VAL CA 1 134 VAL CB 1 134 VAL CG2 160.00 -160.00 -39.53 -39.65 -39.39 120.61 15 20 [*******-******+*****]
6 . 1 134 VAL N 1 134 VAL CA 1 134 VAL CB 1 134 VAL CG2 160.00 -160.00 -39.53 -39.65 -39.39 120.61 15 20 [*******-******+*****]
7 . 1 135 ARG HA 1 135 ARG CA 1 135 ARG CB 1 135 ARG HB2 160.00 -160.00 86.91 63.71 175.43 96.29 2 15 "[*+***** *1****.-* *2]"
8 . 1 135 ARG HA 1 135 ARG CA 1 135 ARG CB 1 135 ARG HB2 160.00 -160.00 86.91 63.71 175.43 96.29 2 15 "[*+***** *1****.-* *2]"
9 . 1 137 ASN N 1 137 ASN CA 1 137 ASN CB 1 137 ASN HB2 160.00 -160.00 -179.26 174.51 -168.53 . . 0 "[ . 1 . 2]"
10 . 1 137 ASN N 1 137 ASN CA 1 137 ASN CB 1 137 ASN HB2 160.00 -160.00 -179.26 174.51 -168.53 . . 0 "[ . 1 . 2]"
11 . 1 137 ASN HA 1 137 ASN CA 1 137 ASN CB 1 137 ASN CG 160.00 -160.00 -179.27 174.46 -168.54 . . 0 "[ . 1 . 2]"
12 . 1 137 ASN HA 1 137 ASN CA 1 137 ASN CB 1 137 ASN CG 160.00 -160.00 -179.27 174.46 -168.54 . . 0 "[ . 1 . 2]"
13 . 1 141 PHE N 1 141 PHE CA 1 141 PHE CB 1 141 PHE HB3 160.00 -160.00 178.73 179.32 178.34 . . 0 "[ . 1 . 2]"
14 . 1 141 PHE N 1 141 PHE CA 1 141 PHE CB 1 141 PHE HB3 160.00 -160.00 178.73 179.32 178.34 . . 0 "[ . 1 . 2]"
15 . 1 141 PHE HA 1 141 PHE CA 1 141 PHE CB 1 141 PHE HB2 160.00 -160.00 178.78 179.23 178.31 . . 0 "[ . 1 . 2]"
16 . 1 141 PHE HA 1 141 PHE CA 1 141 PHE CB 1 141 PHE HB2 160.00 -160.00 178.78 179.23 178.31 . . 0 "[ . 1 . 2]"
17 . 1 149 GLU N 1 149 GLU CA 1 149 GLU CB 1 149 GLU HB3 160.00 -160.00 177.54 177.75 177.48 . . 0 "[ . 1 . 2]"
18 . 1 149 GLU N 1 149 GLU CA 1 149 GLU CB 1 149 GLU HB3 160.00 -160.00 177.54 177.75 177.48 . . 0 "[ . 1 . 2]"
19 . 1 149 GLU HA 1 149 GLU CA 1 149 GLU CB 1 149 GLU HB2 160.00 -160.00 177.57 177.77 177.58 . . 0 "[ . 1 . 2]"
20 . 1 149 GLU HA 1 149 GLU CA 1 149 GLU CB 1 149 GLU HB2 160.00 -160.00 177.57 177.77 177.58 . . 0 "[ . 1 . 2]"
21 . 1 152 ASP N 1 152 ASP CA 1 152 ASP CB 1 152 ASP HB3 160.00 -160.00 173.05 171.06 176.08 . . 0 "[ . 1 . 2]"
22 . 1 152 ASP N 1 152 ASP CA 1 152 ASP CB 1 152 ASP HB3 160.00 -160.00 173.05 171.06 176.08 . . 0 "[ . 1 . 2]"
23 . 1 152 ASP HA 1 152 ASP CA 1 152 ASP CB 1 152 ASP HB2 160.00 -160.00 173.07 171.03 176.21 . . 0 "[ . 1 . 2]"
24 . 1 152 ASP HA 1 152 ASP CA 1 152 ASP CB 1 152 ASP HB2 160.00 -160.00 173.07 171.03 176.21 . . 0 "[ . 1 . 2]"
25 . 1 153 TYR N 1 153 TYR CA 1 153 TYR CB 1 153 TYR HB3 160.00 -160.00 177.88 178.30 177.81 . . 0 "[ . 1 . 2]"
26 . 1 153 TYR N 1 153 TYR CA 1 153 TYR CB 1 153 TYR HB3 160.00 -160.00 177.88 178.30 177.81 . . 0 "[ . 1 . 2]"
27 . 1 153 TYR HA 1 153 TYR CA 1 153 TYR CB 1 153 TYR HB2 160.00 -160.00 177.85 178.25 177.65 . . 0 "[ . 1 . 2]"
28 . 1 153 TYR HA 1 153 TYR CA 1 153 TYR CB 1 153 TYR HB2 160.00 -160.00 177.85 178.25 177.65 . . 0 "[ . 1 . 2]"
29 . 1 160 VAL N 1 160 VAL CA 1 160 VAL CB 1 160 VAL CG1 160.00 -160.00 -175.51 -175.02 -175.35 . . 0 "[ . 1 . 2]"
30 . 1 160 VAL N 1 160 VAL CA 1 160 VAL CB 1 160 VAL CG1 160.00 -160.00 -175.51 -175.02 -175.35 . . 0 "[ . 1 . 2]"
31 . 1 174 ASP N 1 174 ASP CA 1 174 ASP CB 1 174 ASP HB3 160.00 -160.00 174.86 172.44 -177.64 . . 0 "[ . 1 . 2]"
32 . 1 174 ASP N 1 174 ASP CA 1 174 ASP CB 1 174 ASP HB3 160.00 -160.00 174.86 172.44 -177.64 . . 0 "[ . 1 . 2]"
33 . 1 174 ASP HA 1 174 ASP CA 1 174 ASP CB 1 174 ASP HB2 160.00 -160.00 174.87 172.51 -177.65 . . 0 "[ . 1 . 2]"
34 . 1 174 ASP HA 1 174 ASP CA 1 174 ASP CB 1 174 ASP HB2 160.00 -160.00 174.87 172.51 -177.65 . . 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 1:43:58 AM GMT (wattos1)