NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
484277 | 2h67 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2h67 save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 39 _TA_constraint_stats_list.Viol_count 188 _TA_constraint_stats_list.Viol_total 124691.77 _TA_constraint_stats_list.Viol_max 138.14 _TA_constraint_stats_list.Viol_rms 22.44 _TA_constraint_stats_list.Viol_average_all_restraints 7.99 _TA_constraint_stats_list.Viol_average_violations_only 33.16 _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 2 ILE C 1 3 VAL N 1 3 VAL CA 1 3 VAL C -90.00 -40.00 -75.39 -103.41 -23.65 16.35 10 4 "[ - * + *. 2]" 2 . 1 3 VAL C 1 4 GLU N 1 4 GLU CA 1 4 GLU C -90.00 -40.00 -48.14 -63.95 -36.40 3.60 1 0 "[ . 1 . 2]" 3 . 1 4 GLU C 1 5 GLN N 1 5 GLN CA 1 5 GLN C -90.00 -40.00 -86.19 -105.98 -63.27 15.98 10 5 "[ * * *+ -. 2]" 4 . 1 5 GLN C 1 6 CYS N 1 6 CYS CA 1 6 CYS C -90.00 -40.00 -70.74 -92.96 -53.00 2.96 2 0 "[ . 1 . 2]" 5 . 1 12 SER C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -90.00 -40.00 -43.67 -46.08 -40.67 . . 0 "[ . 1 . 2]" 6 . 1 13 LEU C 1 14 TYR N 1 14 TYR CA 1 14 TYR C -90.00 -40.00 -61.82 -71.63 -72.37 . . 0 "[ . 1 . 2]" 7 . 1 14 TYR C 1 15 GLN N 1 15 GLN CA 1 15 GLN C -90.00 -40.00 -81.52 -81.00 -81.72 . . 0 "[ . 1 . 2]" 8 . 1 15 GLN C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -90.00 -40.00 -70.61 -74.48 -74.78 . . 0 "[ . 1 . 2]" 9 . 1 16 LEU C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -90.00 -40.00 -68.42 -64.05 -70.04 . . 0 "[ . 1 . 2]" 10 . 1 17 GLU C 1 18 ASN N 1 18 ASN CA 1 18 ASN C -90.00 -40.00 -79.16 -85.17 -72.70 . . 0 "[ . 1 . 2]" 11 . 2 8 GLY C 2 9 SER N 2 9 SER CA 2 9 SER C -90.00 -40.00 -64.00 -52.32 -53.90 0.34 8 0 "[ . 1 . 2]" 12 . 2 9 SER C 2 10 ASP N 2 10 ASP CA 2 10 ASP C -90.00 -40.00 -48.81 -44.12 -46.01 . . 0 "[ . 1 . 2]" 13 . 2 10 ASP C 2 11 LEU N 2 11 LEU CA 2 11 LEU C -90.00 -40.00 -71.19 -80.77 -51.82 . . 0 "[ . 1 . 2]" 14 . 2 11 LEU C 2 12 VAL N 2 12 VAL CA 2 12 VAL C -90.00 -40.00 -46.97 -47.22 -48.95 0.54 16 0 "[ . 1 . 2]" 15 . 2 12 VAL C 2 13 GLU N 2 13 GLU CA 2 13 GLU C -90.00 -40.00 -61.09 -73.39 -44.63 . . 0 "[ . 1 . 2]" 16 . 2 13 GLU C 2 14 ALA N 2 14 ALA CA 2 14 ALA C -90.00 -40.00 -79.25 -82.10 -85.73 . . 0 "[ . 1 . 2]" 17 . 2 14 ALA C 2 15 LEU N 2 15 LEU CA 2 15 LEU C -90.00 -40.00 -81.17 -90.24 -57.08 0.24 12 0 "[ . 1 . 2]" 18 . 2 15 LEU C 2 16 TYR N 2 16 TYR CA 2 16 TYR C -90.00 -40.00 -52.62 -49.63 -51.42 0.87 3 0 "[ . 1 . 2]" 19 . 2 16 TYR C 2 17 LEU N 2 17 LEU CA 2 17 LEU C -90.00 -40.00 -86.73 -94.77 -76.69 4.77 5 0 "[ . 1 . 2]" 20 . 2 17 LEU C 2 18 VAL N 2 18 VAL CA 2 18 VAL C -90.00 -40.00 -81.08 -104.25 -56.39 14.25 3 4 "[ + * 1 *. -]" 21 . 2 18 VAL C 2 19 CYS N 2 19 CYS CA 2 19 CYS C -90.00 -40.00 -93.44 -100.75 -103.67 19.15 20 9 "[*-* . * *** *. +]" 22 . 1 9 SER C 1 10 ILE N 1 10 ILE CA 1 10 ILE C -160.00 -80.00 -104.33 -140.66 -86.75 . . 0 "[ . 1 . 2]" 23 . 1 11 CYS C 1 12 SER N 1 12 SER CA 1 12 SER C -160.00 -80.00 -101.94 -143.53 -79.97 0.03 15 0 "[ . 1 . 2]" 24 . 2 1 PHE C 2 2 VAL N 2 2 VAL CA 2 2 VAL C -160.00 -80.00 -136.86 -160.13 -79.33 0.67 11 0 "[ . 1 . 2]" 25 . 2 26 TYR C 2 27 THR N 2 27 THR CA 2 27 THR C -160.00 -80.00 -119.60 -106.95 -115.45 1.06 15 0 "[ . 1 . 2]" 26 . 1 2 ILE N 1 2 ILE CA 1 2 ILE CB 1 2 ILE CG1 20.00 100.00 -59.00 -86.46 175.07 106.46 4 17 "[***+* * ******-*** *]" 27 . 1 6 CYS N 1 6 CYS CA 1 6 CYS CB 1 6 CYS SG -100.00 -20.00 -79.94 -61.03 -66.90 32.87 7 2 "[ . + 1 . -]" 28 . 1 10 ILE N 1 10 ILE CA 1 10 ILE CB 1 10 ILE CG1 -100.00 -20.00 -13.82 -38.02 -40.30 103.73 10 9 "[ *. - *+ * ** * *]" 29 . 1 10 ILE CA 1 10 ILE CB 1 10 ILE CG1 1 10 ILE CD1 20.00 100.00 -46.87 -46.52 -47.62 94.65 14 16 "[*-*** * *1***+* ****]" 30 . 2 18 VAL N 2 18 VAL CA 2 18 VAL CB 2 18 VAL CG1 -100.00 -20.00 -73.52 -64.53 -69.93 . . 0 "[ . 1 . 2]" 31 . 1 19 TYR N 1 19 TYR CA 1 19 TYR CB 1 19 TYR CG -100.00 -20.00 -72.70 -86.84 -61.77 . . 0 "[ . 1 . 2]" 32 . 2 6 LEU N 2 6 LEU CA 2 6 LEU CB 2 6 LEU CG -100.00 -20.00 -102.04 -127.82 -85.85 27.82 3 8 "[ -+** * ** *. 2]" 33 . 2 10 ASP N 2 10 ASP CA 2 10 ASP CB 2 10 ASP CG -100.00 -20.00 -79.19 -55.45 -60.21 50.85 11 3 "[ . -+ . *]" 34 . 2 11 LEU N 2 11 LEU CA 2 11 LEU CB 2 11 LEU CG -100.00 -20.00 -77.06 -78.90 -164.38 74.12 1 2 "[+ . - 1 . 2]" 35 . 2 19 CYS N 2 19 CYS CA 2 19 CYS CB 2 19 CYS SG -100.00 -20.00 -68.18 -53.16 -73.12 29.31 18 6 "[ * . -** * . + 2]" 36 . 1 5 GLN N 1 5 GLN CA 1 5 GLN CB 1 5 GLN CG 140.00 -140.00 -147.43 177.37 -56.33 83.67 15 6 "[* *. * 1* +- 2]" 37 . 1 14 TYR N 1 14 TYR CA 1 14 TYR CB 1 14 TYR CG 140.00 -140.00 -174.16 173.14 1.86 138.14 1 6 "[+* . * -.* *]" 38 . 2 4 GLN N 2 4 GLN CA 2 4 GLN CB 2 4 GLN CG 140.00 -140.00 104.38 58.74 -97.59 81.26 12 18 "[***** * ***+*-******]" 39 . 2 17 LEU N 2 17 LEU CA 2 17 LEU CB 2 17 LEU CG 140.00 -140.00 -114.53 -110.79 -112.45 40.05 5 18 "[****+ * ****-*******]" stop_ save_
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