NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
480411 | 1vrc | 4264 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1vrc save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 58 _TA_constraint_stats_list.Viol_count 2 _TA_constraint_stats_list.Viol_total 29.96 _TA_constraint_stats_list.Viol_max 7.52 _TA_constraint_stats_list.Viol_rms 0.98 _TA_constraint_stats_list.Viol_average_all_restraints 0.13 _TA_constraint_stats_list.Viol_average_violations_only 7.49 _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 . 2 23 MET N 2 23 MET CA 2 23 MET CB 2 23 MET CG 160.00 -160.00 -175.23 -174.83 -175.63 . . 0 "[ ]" 2 . 2 24 LEU N 2 24 LEU CA 2 24 LEU CB 2 24 LEU CG -80.00 -40.00 -54.74 -55.25 -54.23 . . 0 "[ ]" 3 . 2 24 LEU CA 2 24 LEU CB 2 24 LEU CG 2 24 LEU CD1 160.00 -160.00 177.87 177.33 178.42 . . 0 "[ ]" 4 . 2 25 LEU N 2 25 LEU CA 2 25 LEU CB 2 25 LEU CG -80.00 -40.00 -65.69 -66.26 -65.11 . . 0 "[ ]" 5 . 2 25 LEU CA 2 25 LEU CB 2 25 LEU CG 2 25 LEU CD1 160.00 -160.00 166.76 166.45 167.06 . . 0 "[ ]" 6 . 2 28 GLN N 2 28 GLN CA 2 28 GLN CB 2 28 GLN CG -80.00 -40.00 -71.23 -70.95 -71.51 . . 0 "[ ]" 7 . 2 68 THR N 2 68 THR CA 2 68 THR CB 2 68 THR OG1 40.00 80.00 66.33 65.57 67.08 . . 0 "[ ]" 8 . 2 99 VAL N 2 99 VAL CA 2 99 VAL CB 2 99 VAL CG1 160.00 -160.00 170.21 169.82 170.61 . . 0 "[ ]" 9 . 2 99 VAL N 2 99 VAL CA 2 99 VAL CB 2 99 VAL CG1 160.00 -160.00 170.21 169.82 170.61 . . 0 "[ ]" 10 . 2 120 GLU N 2 120 GLU CA 2 120 GLU CB 2 120 GLU CG 160.00 -160.00 -175.68 -175.28 -176.08 . . 0 "[ ]" 11 . 2 124 GLU N 2 124 GLU CA 2 124 GLU CB 2 124 GLU CG -90.00 90.00 -65.77 -68.35 -63.19 . . 0 "[ ]" 12 . 1 23 MET N 1 23 MET CA 1 23 MET CB 1 23 MET CG 160.00 -160.00 -175.27 -174.84 -175.71 . . 0 "[ ]" 13 . 1 24 LEU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG -80.00 -40.00 -54.71 -55.26 -54.16 . . 0 "[ ]" 14 . 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 1 24 LEU CD1 160.00 -160.00 177.86 177.35 178.37 . . 0 "[ ]" 15 . 1 25 LEU N 1 25 LEU CA 1 25 LEU CB 1 25 LEU CG -80.00 -40.00 -65.83 -66.31 -65.35 . . 0 "[ ]" 16 . 1 25 LEU CA 1 25 LEU CB 1 25 LEU CG 1 25 LEU CD1 160.00 -160.00 166.83 166.37 167.29 . . 0 "[ ]" 17 . 1 28 GLN N 1 28 GLN CA 1 28 GLN CB 1 28 GLN CG -80.00 -40.00 -71.00 -70.73 -71.27 . . 0 "[ ]" 18 . 1 68 THR N 1 68 THR CA 1 68 THR CB 1 68 THR OG1 40.00 80.00 66.03 65.19 66.88 . . 0 "[ ]" 19 . 1 120 GLU N 1 120 GLU CA 1 120 GLU CB 1 120 GLU CG 160.00 -160.00 -175.65 -175.26 -176.04 . . 0 "[ ]" 20 . 1 124 GLU N 1 124 GLU CA 1 124 GLU CB 1 124 GLU CG -90.00 90.00 -65.79 -68.33 -63.26 . . 0 "[ ]" 21 . 2 69 TRP N 2 69 TRP CA 2 69 TRP CB 2 69 TRP CG 160.00 -160.00 -178.30 -178.34 -178.26 . . 0 "[ ]" 22 . 2 36 PHE N 2 36 PHE CA 2 36 PHE CB 2 36 PHE CG 160.00 -160.00 163.08 164.15 162.02 . . 0 "[ ]" 23 . 2 74 PHE N 2 74 PHE CA 2 74 PHE CB 2 74 PHE CG 160.00 -160.00 179.36 179.36 179.36 . . 0 "[ ]" 24 . 2 74 PHE CA 2 74 PHE CB 2 74 PHE CG 2 74 PHE CD1 60.00 120.00 87.84 87.84 87.84 . . 0 "[ ]" 25 . 2 10 HIS N 2 10 HIS CA 2 10 HIS CB 2 10 HIS CG -80.00 -40.00 -72.53 -87.46 -57.61 7.46 2 1 "[ +]" 26 . 2 10 HIS CA 2 10 HIS CB 2 10 HIS CG 2 10 HIS ND1 60.00 120.00 74.82 70.40 79.25 . . 0 "[ ]" 27 . 1 69 TRP N 1 69 TRP CA 1 69 TRP CB 1 69 TRP CG 160.00 -160.00 -178.25 -178.29 -178.20 . . 0 "[ ]" 28 . 1 36 PHE N 1 36 PHE CA 1 36 PHE CB 1 36 PHE CG 160.00 -160.00 162.78 163.83 161.73 . . 0 "[ ]" 29 . 1 74 PHE N 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG 160.00 -160.00 179.32 179.32 179.32 . . 0 "[ ]" 30 . 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG 1 74 PHE CD1 60.00 120.00 87.82 87.82 87.82 . . 0 "[ ]" 31 . 1 10 HIS N 1 10 HIS CA 1 10 HIS CB 1 10 HIS CG -80.00 -40.00 -72.32 -87.52 -57.11 7.52 2 1 "[ +]" 32 . 1 10 HIS CA 1 10 HIS CB 1 10 HIS CG 1 10 HIS ND1 60.00 120.00 74.65 70.33 78.97 . . 0 "[ ]" 33 . 4 17 ARG N 4 17 ARG CA 4 17 ARG CB 4 17 ARG CG 160.00 -160.00 165.67 167.51 163.82 . . 0 "[ ]" 34 . 4 23 VAL N 4 23 VAL CA 4 23 VAL CB 4 23 VAL CG1 160.00 -160.00 172.85 172.27 173.44 . . 0 "[ ]" 35 . 4 24 LYS N 4 24 LYS CA 4 24 LYS CB 4 24 LYS CG 160.00 -160.00 -174.93 -174.81 -175.05 . . 0 "[ ]" 36 . 4 27 LYS N 4 27 LYS CA 4 27 LYS CB 4 27 LYS CG -90.00 90.00 -68.89 -69.60 -68.17 . . 0 "[ ]" 37 . 4 47 LEU N 4 47 LEU CA 4 47 LEU CB 4 47 LEU CG 160.00 -160.00 179.73 179.66 179.79 . . 0 "[ ]" 38 . 4 47 LEU CA 4 47 LEU CB 4 47 LEU CG 4 47 LEU CD1 40.00 80.00 69.57 69.50 69.63 . . 0 "[ ]" 39 . 4 49 LYS N 4 49 LYS CA 4 49 LYS CB 4 49 LYS CG -90.00 90.00 -57.91 -58.63 -57.18 . . 0 "[ ]" 40 . 4 51 GLN N 4 51 GLN CA 4 51 GLN CB 4 51 GLN CG -80.00 -40.00 -71.37 -73.82 -68.92 . . 0 "[ ]" 41 . 4 52 THR N 4 52 THR CA 4 52 THR CB 4 52 THR OG1 40.00 80.00 67.03 64.68 69.37 . . 0 "[ ]" 42 . 3 17 ARG N 3 17 ARG CA 3 17 ARG CB 3 17 ARG CG 160.00 -160.00 165.73 167.55 163.91 . . 0 "[ ]" 43 . 3 23 VAL N 3 23 VAL CA 3 23 VAL CB 3 23 VAL CG1 160.00 -160.00 172.81 172.22 173.39 . . 0 "[ ]" 44 . 3 24 LYS N 3 24 LYS CA 3 24 LYS CB 3 24 LYS CG 160.00 -160.00 -175.00 -174.98 -175.02 . . 0 "[ ]" 45 . 3 27 LYS N 3 27 LYS CA 3 27 LYS CB 3 27 LYS CG -90.00 90.00 -68.87 -69.59 -68.16 . . 0 "[ ]" 46 . 3 47 LEU N 3 47 LEU CA 3 47 LEU CB 3 47 LEU CG 160.00 -160.00 179.67 179.62 179.72 . . 0 "[ ]" 47 . 3 47 LEU CA 3 47 LEU CB 3 47 LEU CG 3 47 LEU CD1 40.00 80.00 69.57 69.48 69.66 . . 0 "[ ]" 48 . 3 49 LYS N 3 49 LYS CA 3 49 LYS CB 3 49 LYS CG -90.00 90.00 -57.97 -58.72 -57.21 . . 0 "[ ]" 49 . 3 51 GLN N 3 51 GLN CA 3 51 GLN CB 3 51 GLN CG -80.00 -40.00 -71.40 -73.83 -68.97 . . 0 "[ ]" 50 . 3 52 THR N 3 52 THR CA 3 52 THR CB 3 52 THR OG1 40.00 80.00 66.99 64.64 69.33 . . 0 "[ ]" 51 . 4 15 HIS N 4 15 HIS CA 4 15 HIS CB 4 15 HIS CG 40.00 80.00 66.56 55.66 77.46 . . 0 "[ ]" 52 . 4 15 HIS CA 4 15 HIS CB 4 15 HIS CG 4 15 HIS ND1 60.00 120.00 107.14 116.50 97.78 . . 0 "[ ]" 53 . 4 48 PHE N 4 48 PHE CA 4 48 PHE CB 4 48 PHE CG 155.00 -155.00 160.01 160.59 159.43 . . 0 "[ ]" 54 . 4 48 PHE CA 4 48 PHE CB 4 48 PHE CG 4 48 PHE CD1 60.00 120.00 61.92 60.49 63.35 . . 0 "[ ]" 55 . 3 15 HIS N 3 15 HIS CA 3 15 HIS CB 3 15 HIS CG 40.00 80.00 66.55 55.65 77.46 . . 0 "[ ]" 56 . 3 15 HIS CA 3 15 HIS CB 3 15 HIS CG 3 15 HIS ND1 60.00 120.00 107.14 116.49 97.78 . . 0 "[ ]" 57 . 3 48 PHE N 3 48 PHE CA 3 48 PHE CB 3 48 PHE CG 155.00 -155.00 159.88 160.50 159.26 . . 0 "[ ]" 58 . 3 48 PHE CA 3 48 PHE CB 3 48 PHE CG 3 48 PHE CD1 60.00 120.00 61.89 60.27 63.51 . . 0 "[ ]" stop_ save_
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