NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
487008 | 1amb | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1amb save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 29 _TA_constraint_stats_list.Viol_count 29 _TA_constraint_stats_list.Viol_total 3718.32 _TA_constraint_stats_list.Viol_max 168.02 _TA_constraint_stats_list.Viol_rms 14.45 _TA_constraint_stats_list.Viol_average_all_restraints 128.22 _TA_constraint_stats_list.Viol_average_violations_only 128.22 _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 ALA H 1 2 ALA N 1 2 ALA CA 1 2 ALA HA 0.00 0.00 -120.09 -120.09 -120.09 120.09 1 1 [+] 2 . 1 3 GLU H 1 3 GLU N 1 3 GLU CA 1 3 GLU HA 0.00 0.00 -113.10 -113.10 -113.10 113.10 1 1 [+] 3 . 1 4 PHE H 1 4 PHE N 1 4 PHE CA 1 4 PHE HA 0.00 0.00 -120.86 -120.86 -120.86 120.86 1 1 [+] 4 . 1 5 ARG H 1 5 ARG N 1 5 ARG CA 1 5 ARG HA 0.00 0.00 -129.13 -129.13 -129.13 129.13 1 1 [+] 5 . 1 6 HIS H 1 6 HIS N 1 6 HIS CA 1 6 HIS HA 0.00 0.00 -137.40 -137.40 -137.40 137.40 1 1 [+] 6 . 1 7 ASP H 1 7 ASP N 1 7 ASP CA 1 7 ASP HA 0.00 0.00 -115.94 -115.94 -115.94 115.94 1 1 [+] 7 . 1 8 SER H 1 8 SER N 1 8 SER CA 1 8 SER HA 0.00 0.00 -114.93 -114.93 -114.93 114.93 1 1 [+] 8 . 1 10 TYR H 1 10 TYR N 1 10 TYR CA 1 10 TYR HA 0.00 0.00 -131.16 -131.16 -131.16 131.16 1 1 [+] 9 . 1 11 GLU H 1 11 GLU N 1 11 GLU CA 1 11 GLU HA 0.00 0.00 -133.46 -133.46 -133.46 133.46 1 1 [+] 10 . 1 12 VAL H 1 12 VAL N 1 12 VAL CA 1 12 VAL HA 0.00 0.00 -121.61 -121.61 -121.61 121.61 1 1 [+] 11 . 1 13 HIS H 1 13 HIS N 1 13 HIS CA 1 13 HIS HA 0.00 0.00 -118.06 -118.06 -118.06 118.06 1 1 [+] 12 . 1 14 HIS H 1 14 HIS N 1 14 HIS CA 1 14 HIS HA 0.00 0.00 -112.53 -112.53 -112.53 112.53 1 1 [+] 13 . 1 15 GLN H 1 15 GLN N 1 15 GLN CA 1 15 GLN HA 0.00 0.00 -123.60 -123.60 -123.60 123.60 1 1 [+] 14 . 1 16 LYS H 1 16 LYS N 1 16 LYS CA 1 16 LYS HA 0.00 0.00 -123.63 -123.63 -123.63 123.63 1 1 [+] 15 . 1 17 LEU H 1 17 LEU N 1 17 LEU CA 1 17 LEU HA 0.00 0.00 -123.36 -123.36 -123.36 123.36 1 1 [+] 16 . 1 18 VAL H 1 18 VAL N 1 18 VAL CA 1 18 VAL HA 0.00 0.00 -138.87 -138.87 -138.87 138.87 1 1 [+] 17 . 1 19 PHE H 1 19 PHE N 1 19 PHE CA 1 19 PHE HA 0.00 0.00 -132.99 -132.99 -132.99 132.99 1 1 [+] 18 . 1 20 PHE H 1 20 PHE N 1 20 PHE CA 1 20 PHE HA 0.00 0.00 -134.92 -134.92 -134.92 134.92 1 1 [+] 19 . 1 21 ALA H 1 21 ALA N 1 21 ALA CA 1 21 ALA HA 0.00 0.00 -131.36 -131.36 -131.36 131.36 1 1 [+] 20 . 1 22 GLU H 1 22 GLU N 1 22 GLU CA 1 22 GLU HA 0.00 0.00 -137.10 -137.10 -137.10 137.10 1 1 [+] 21 . 1 23 ASP H 1 23 ASP N 1 23 ASP CA 1 23 ASP HA 0.00 0.00 -142.30 -142.30 -142.30 142.30 1 1 [+] 22 . 1 24 VAL H 1 24 VAL N 1 24 VAL CA 1 24 VAL HA 0.00 0.00 -112.66 -112.66 -112.66 112.66 1 1 [+] 23 . 1 26 SER H 1 26 SER N 1 26 SER CA 1 26 SER HA 0.00 0.00 -105.01 -105.01 -105.01 105.01 1 1 [+] 24 . 1 27 ASN H 1 27 ASN N 1 27 ASN CA 1 27 ASN HA 0.00 0.00 -168.02 -168.02 -168.02 168.02 1 1 [+] 25 . 1 28 LYS H 1 28 LYS N 1 28 LYS CA 1 28 LYS HA 0.00 0.00 -167.96 -167.96 -167.96 167.96 1 1 [+] 26 . 1 2 ALA H 1 2 ALA N 1 2 ALA CA 1 2 ALA HA 0.00 1.00 -120.09 -120.09 -120.09 120.09 1 1 [+] 27 . 1 5 ARG H 1 5 ARG N 1 5 ARG CA 1 5 ARG HA 0.00 1.00 -129.13 -129.13 -129.13 129.13 1 1 [+] 28 . 1 9 GLY H 1 9 GLY N 1 9 GLY CA 1 9 GLY HA2 0.00 0.00 -129.47 -129.47 -129.47 129.47 1 1 [+] 29 . 1 25 GLY H 1 25 GLY N 1 25 GLY CA 1 25 GLY HA2 0.00 0.00 -129.57 -129.57 -129.57 129.57 1 1 [+] stop_ save_ save_dihedral_constraint_statistics_2 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 2 _TA_constraint_stats_list.Viol_count 2 _TA_constraint_stats_list.Viol_total 328.44 _TA_constraint_stats_list.Viol_max 171.18 _TA_constraint_stats_list.Viol_rms 12.34 _TA_constraint_stats_list.Viol_average_all_restraints 164.22 _TA_constraint_stats_list.Viol_average_violations_only 164.22 _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 12 VAL HA 1 12 VAL CA 1 12 VAL CB 1 12 VAL HB 0.00 0.00 157.26 157.26 157.26 157.26 1 1 [+] 2 . 1 24 VAL HA 1 24 VAL CA 1 24 VAL CB 1 24 VAL HB 0.00 0.00 -171.18 -171.18 -171.18 171.18 1 1 [+] stop_ save_
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