NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481406 | 1chv | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1chv save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 45 _TA_constraint_stats_list.Viol_count 26 _TA_constraint_stats_list.Viol_total 492.40 _TA_constraint_stats_list.Viol_max 125.11 _TA_constraint_stats_list.Viol_rms 21.36 _TA_constraint_stats_list.Viol_average_all_restraints 10.94 _TA_constraint_stats_list.Viol_average_violations_only 18.94 _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 1 LEU C 1 2 LYS N 1 2 LYS CA 1 2 LYS C -140.00 -100.00 -73.96 -73.96 -73.96 26.04 1 1 [+] 2 . 1 2 LYS C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -160.00 -80.00 -153.83 -153.83 -153.83 . . 0 "[ ]" 3 . 1 3 CYS C 1 4 ASN N 1 4 ASN CA 1 4 ASN C -160.00 -80.00 -74.05 -74.05 -74.05 5.95 1 1 [+] 4 . 1 4 ASN C 1 5 LYS N 1 5 LYS CA 1 5 LYS C -160.00 -80.00 -98.11 -98.11 -98.11 . . 0 "[ ]" 5 . 1 6 LEU C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -160.00 -80.00 -132.41 -132.41 -132.41 . . 0 "[ ]" 6 . 1 8 PRO C 1 9 LEU N 1 9 LEU CA 1 9 LEU C -160.00 -80.00 -84.72 -84.72 -84.72 . . 0 "[ ]" 7 . 1 9 LEU C 1 10 PHE N 1 10 PHE CA 1 10 PHE C -160.00 -80.00 -73.05 -73.05 -73.05 6.95 1 1 [+] 8 . 1 10 PHE C 1 11 TYR N 1 11 TYR CA 1 11 TYR C -160.00 -80.00 45.11 45.11 45.11 125.11 1 1 [+] 9 . 1 11 TYR C 1 12 LYS N 1 12 LYS CA 1 12 LYS C -160.00 -80.00 -159.41 -159.41 -159.41 . . 0 "[ ]" 10 . 1 12 LYS C 1 13 THR N 1 13 THR CA 1 13 THR C -160.00 -80.00 -60.28 -60.28 -60.28 19.72 1 1 [+] 11 . 1 16 ALA C 1 17 GLY N 1 17 GLY CA 1 17 GLY C -140.00 -100.00 -91.17 -91.17 -91.17 8.83 1 1 [+] 12 . 1 18 LYS C 1 19 ASN N 1 19 ASN CA 1 19 ASN C -160.00 -80.00 -107.53 -107.53 -107.53 . . 0 "[ ]" 13 . 1 19 ASN C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -160.00 -80.00 -92.11 -92.11 -92.11 . . 0 "[ ]" 14 . 1 20 LEU C 1 21 CYS N 1 21 CYS CA 1 21 CYS C -160.00 -80.00 -97.92 -97.92 -97.92 . . 0 "[ ]" 15 . 1 21 CYS C 1 22 TYR N 1 22 TYR CA 1 22 TYR C -160.00 -80.00 -68.91 -68.91 -68.91 11.09 1 1 [+] 16 . 1 23 LYS C 1 24 MET N 1 24 MET CA 1 24 MET C -160.00 -80.00 -67.09 -67.09 -67.09 12.91 1 1 [+] 17 . 1 24 MET C 1 25 PHE N 1 25 PHE CA 1 25 PHE C -140.00 -100.00 -88.42 -88.42 -88.42 11.58 1 1 [+] 18 . 1 25 PHE C 1 26 MET N 1 26 MET CA 1 26 MET C -160.00 -80.00 -78.63 -78.63 -78.63 1.37 1 0 "[ ]" 19 . 1 26 MET C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -160.00 -80.00 -88.98 -88.98 -88.98 . . 0 "[ ]" 20 . 1 29 ASN C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -160.00 -80.00 -169.86 -169.86 -169.86 9.86 1 1 [+] 21 . 1 30 LYS C 1 31 MET N 1 31 MET CA 1 31 MET C -160.00 -80.00 -66.13 -66.13 -66.13 13.87 1 1 [+] 22 . 1 33 PRO C 1 34 VAL N 1 34 VAL CA 1 34 VAL C -160.00 -80.00 -63.50 -63.50 -63.50 16.50 1 1 [+] 23 . 1 34 VAL C 1 35 LYS N 1 35 LYS CA 1 35 LYS C -160.00 -80.00 -76.06 -76.06 -76.06 3.94 1 0 "[ ]" 24 . 1 35 LYS C 1 36 ARG N 1 36 ARG CA 1 36 ARG C -160.00 -80.00 -98.49 -98.49 -98.49 . . 0 "[ ]" 25 . 1 36 ARG C 1 37 GLY N 1 37 GLY CA 1 37 GLY C -160.00 -80.00 132.90 132.90 132.90 67.10 1 1 [+] 26 . 1 37 GLY C 1 38 CYS N 1 38 CYS CA 1 38 CYS C -160.00 -80.00 -54.85 -54.85 -54.85 25.15 1 1 [+] 27 . 1 38 CYS C 1 39 ILE N 1 39 ILE CA 1 39 ILE C -160.00 -80.00 -178.92 -178.92 -178.92 18.92 1 1 [+] 28 . 1 39 ILE C 1 40 ASP N 1 40 ASP CA 1 40 ASP C -160.00 -80.00 -179.25 -179.25 -179.25 19.25 1 1 [+] 29 . 1 40 ASP C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -160.00 -80.00 -56.00 -56.00 -56.00 24.00 1 1 [+] 30 . 1 41 VAL C 1 42 CYS N 1 42 CYS CA 1 42 CYS C -160.00 -80.00 -129.62 -129.62 -129.62 . . 0 "[ ]" 31 . 1 44 LYS C 1 45 SER N 1 45 SER CA 1 45 SER C -160.00 -80.00 -163.19 -163.19 -163.19 3.19 1 0 "[ ]" 32 . 1 45 SER C 1 46 SER N 1 46 SER CA 1 46 SER C -160.00 -80.00 -85.91 -85.91 -85.91 . . 0 "[ ]" 33 . 1 46 SER C 1 47 LEU N 1 47 LEU CA 1 47 LEU C -160.00 -80.00 -175.18 -175.18 -175.18 15.18 1 1 [+] 34 . 1 47 LEU C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -160.00 -80.00 -58.08 -58.08 -58.08 21.92 1 1 [+] 35 . 1 48 LEU C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -160.00 -80.00 -151.98 -151.98 -151.98 . . 0 "[ ]" 36 . 1 49 VAL C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -160.00 -80.00 -75.57 -75.57 -75.57 4.43 1 0 "[ ]" 37 . 1 50 LYS C 1 51 TYR N 1 51 TYR CA 1 51 TYR C -160.00 -80.00 -137.80 -137.80 -137.80 . . 0 "[ ]" 38 . 1 51 TYR C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -160.00 -80.00 -110.69 -110.69 -110.69 . . 0 "[ ]" 39 . 1 52 VAL C 1 53 CYS N 1 53 CYS CA 1 53 CYS C -160.00 -80.00 -73.23 -73.23 -73.23 6.77 1 1 [+] 40 . 1 53 CYS C 1 54 CYS N 1 54 CYS CA 1 54 CYS C -160.00 -80.00 -161.50 -161.50 -161.50 1.50 1 0 "[ ]" 41 . 1 54 CYS C 1 55 ASN N 1 55 ASN CA 1 55 ASN C -160.00 -80.00 -95.24 -95.24 -95.24 . . 0 "[ ]" 42 . 1 55 ASN C 1 56 THR N 1 56 THR CA 1 56 THR C -160.00 -80.00 -68.73 -68.73 -68.73 11.27 1 1 [+] 43 . 1 57 ASP C 1 58 ARG N 1 58 ARG CA 1 58 ARG C -160.00 -80.00 -107.31 -107.31 -107.31 . . 0 "[ ]" 44 . 1 58 ARG C 1 59 CYS N 1 59 CYS CA 1 59 CYS C -160.00 -80.00 -136.76 -136.76 -136.76 . . 0 "[ ]" 45 . 1 59 CYS C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -160.00 -80.00 -97.99 -97.99 -97.99 . . 0 "[ ]" stop_ save_ save_dihedral_constraint_statistics_2 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 16 _TA_constraint_stats_list.Viol_count 16 _TA_constraint_stats_list.Viol_total 1287.18 _TA_constraint_stats_list.Viol_max 109.47 _TA_constraint_stats_list.Viol_rms 21.83 _TA_constraint_stats_list.Viol_average_all_restraints 80.45 _TA_constraint_stats_list.Viol_average_violations_only 80.45 _TA_constraint_stats_list.Cutoff_violation_report 5.00 _TA_constraint_stats_list.Details . 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 3 CYS HA 1 3 CYS CA 1 3 CYS CB 1 3 CYS HB2 -90.00 -30.00 164.81 164.81 164.81 105.19 1 1 [+] 2 . 1 10 PHE HA 1 10 PHE CA 1 10 PHE CB 1 10 PHE HB2 -90.00 -30.00 -127.68 -127.68 -127.68 37.68 1 1 [+] 3 . 1 11 TYR HA 1 11 TYR CA 1 11 TYR CB 1 11 TYR HB2 30.00 90.00 -67.54 -67.54 -67.54 97.54 1 1 [+] 4 . 1 19 ASN HA 1 19 ASN CA 1 19 ASN CB 1 19 ASN HB2 -90.00 -30.00 171.72 171.72 171.72 98.28 1 1 [+] 5 . 1 21 CYS HA 1 21 CYS CA 1 21 CYS CB 1 21 CYS HB2 -90.00 -30.00 179.49 179.49 179.49 90.51 1 1 [+] 6 . 1 22 TYR HA 1 22 TYR CA 1 22 TYR CB 1 22 TYR HB2 30.00 90.00 -1.32 -1.32 -1.32 31.32 1 1 [+] 7 . 1 25 PHE HA 1 25 PHE CA 1 25 PHE CB 1 25 PHE HB2 150.00 -150.00 67.16 67.16 67.16 82.84 1 1 [+] 8 . 1 29 ASN HA 1 29 ASN CA 1 29 ASN CB 1 29 ASN HB2 30.00 90.00 -61.20 -61.20 -61.20 91.20 1 1 [+] 9 . 1 38 CYS HA 1 38 CYS CA 1 38 CYS CB 1 38 CYS HB2 -90.00 -30.00 -177.12 -177.12 -177.12 87.12 1 1 [+] 10 . 1 42 CYS HA 1 42 CYS CA 1 42 CYS CB 1 42 CYS HB2 -90.00 -30.00 36.82 36.82 36.82 66.82 1 1 [+] 11 . 1 51 TYR HA 1 51 TYR CA 1 51 TYR CB 1 51 TYR HB2 -90.00 -30.00 -164.20 -164.20 -164.20 74.20 1 1 [+] 12 . 1 53 CYS HA 1 53 CYS CA 1 53 CYS CB 1 53 CYS HB2 0.00 120.00 -159.97 -159.97 -159.97 80.03 1 1 [+] 13 . 1 54 CYS HA 1 54 CYS CA 1 54 CYS CB 1 54 CYS HB2 30.00 90.00 -47.23 -47.23 -47.23 77.23 1 1 [+] 14 . 1 55 ASN HA 1 55 ASN CA 1 55 ASN CB 1 55 ASN HB2 30.00 90.00 -55.84 -55.84 -55.84 85.84 1 1 [+] 15 . 1 59 CYS HA 1 59 CYS CA 1 59 CYS CB 1 59 CYS HB2 30.00 90.00 -41.90 -41.90 -41.90 71.90 1 1 [+] 16 . 1 60 ASN HA 1 60 ASN CA 1 60 ASN CB 1 60 ASN HB2 30.00 90.00 -160.53 -160.53 -160.53 109.47 1 1 [+] stop_ save_
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