NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
431900 | 2jrd | 15390 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2jrd save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 61 _TA_constraint_stats_list.Viol_count 23 _TA_constraint_stats_list.Viol_total 134.91 _TA_constraint_stats_list.Viol_max 0.42 _TA_constraint_stats_list.Viol_rms 0.02 _TA_constraint_stats_list.Viol_average_all_restraints 0.00 _TA_constraint_stats_list.Viol_average_violations_only 0.20 _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 PSI 1 1 GLY N 1 1 GLY CA 1 1 GLY C 1 2 LEU N 175.00 -5.00 -31.11 -27.53 -27.57 . . 0 "[ . 1 . 2 . 3]" 2 PHI 1 1 GLY C 1 2 LEU N 1 2 LEU CA 1 2 LEU C -135.00 -25.00 -75.07 -78.51 -69.62 . . 0 "[ . 1 . 2 . 3]" 3 CHI1 1 2 LEU N 1 2 LEU CA 1 2 LEU CB 1 2 LEU CG 155.00 -145.00 -147.91 -147.52 -147.69 . . 0 "[ . 1 . 2 . 3]" 4 CHI2 1 2 LEU CA 1 2 LEU CB 1 2 LEU CG 1 2 LEU CD1 -5.00 115.00 94.48 93.26 92.66 . . 0 "[ . 1 . 2 . 3]" 5 PSI 1 2 LEU N 1 2 LEU CA 1 2 LEU C 1 3 PHE N -125.00 -35.00 -49.43 -48.90 -49.54 . . 0 "[ . 1 . 2 . 3]" 6 PHI 1 2 LEU C 1 3 PHE N 1 3 PHE CA 1 3 PHE C -135.00 -45.00 -49.75 -50.80 -49.14 . . 0 "[ . 1 . 2 . 3]" 7 CHI1 1 3 PHE N 1 3 PHE CA 1 3 PHE CB 1 3 PHE CG -150.00 -125.00 -145.80 -145.84 -145.86 . . 0 "[ . 1 . 2 . 3]" 8 CHI2 1 3 PHE CA 1 3 PHE CB 1 3 PHE CG 1 3 PHE CD1 35.00 -15.00 -55.25 -64.55 -65.14 . . 0 "[ . 1 . 2 . 3]" 9 CHI2 1 3 PHE CA 1 3 PHE CB 1 3 PHE CG 1 3 PHE CD1 -145.00 165.00 -55.25 -64.55 -65.14 . . 0 "[ . 1 . 2 . 3]" 10 PSI 1 3 PHE N 1 3 PHE CA 1 3 PHE C 1 4 GLY N -35.00 5.00 -24.84 -25.46 -24.41 . . 0 "[ . 1 . 2 . 3]" 11 PHI 1 3 PHE C 1 4 GLY N 1 4 GLY CA 1 4 GLY C 55.00 -25.00 -80.16 -80.00 -80.10 . . 0 "[ . 1 . 2 . 3]" 12 PHI 1 4 GLY C 1 5 ALA N 1 5 ALA CA 1 5 ALA C 55.00 -25.00 -81.93 -80.82 -81.22 . . 0 "[ . 1 . 2 . 3]" 13 PHI 1 4 GLY C 1 5 ALA N 1 5 ALA CA 1 5 ALA C 175.00 95.00 -81.93 -80.82 -81.22 . . 0 "[ . 1 . 2 . 3]" 14 PHI 1 5 ALA C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -65.00 35.00 -46.36 -47.01 -45.45 . . 0 "[ . 1 . 2 . 3]" 15 CHI1 1 6 ILE N 1 6 ILE CA 1 6 ILE CB 1 6 ILE CG1 -55.00 -45.00 -53.98 -54.28 -53.78 . . 0 "[ . 1 . 2 . 3]" 16 CHI21 1 6 ILE CA 1 6 ILE CB 1 6 ILE CG1 1 6 ILE CD1 -175.00 -165.00 -169.08 -169.07 -169.07 . . 0 "[ . 1 . 2 . 3]" 17 PSI 1 6 ILE N 1 6 ILE CA 1 6 ILE C 1 7 ALA N -85.00 -15.00 -39.33 -39.19 -39.23 . . 0 "[ . 1 . 2 . 3]" 18 PHI 1 6 ILE C 1 7 ALA N 1 7 ALA CA 1 7 ALA C 35.00 -25.00 -51.45 -52.02 -52.19 . . 0 "[ . 1 . 2 . 3]" 19 PHI 1 6 ILE C 1 7 ALA N 1 7 ALA CA 1 7 ALA C 155.00 95.00 -51.45 -52.02 -52.19 . . 0 "[ . 1 . 2 . 3]" 20 PSI 1 7 ALA N 1 7 ALA CA 1 7 ALA C 1 8 GLY N 175.00 -25.00 -36.33 -35.92 -36.09 . . 0 "[ . 1 . 2 . 3]" 21 PHI 1 7 ALA C 1 8 GLY N 1 8 GLY CA 1 8 GLY C 75.00 -25.00 -55.76 -62.45 -53.23 . . 0 "[ . 1 . 2 . 3]" 22 PHI 1 8 GLY C 1 9 ALA N 1 9 ALA CA 1 9 ALA C 175.00 -75.00 -85.19 -85.33 -85.09 . . 0 "[ . 1 . 2 . 3]" 23 PSI 1 9 ALA N 1 9 ALA CA 1 9 ALA C 1 10 ILE N -125.00 -25.00 -36.78 -35.57 -36.12 . . 0 "[ . 1 . 2 . 3]" 24 PHI 1 9 ALA C 1 10 ILE N 1 10 ILE CA 1 10 ILE C -65.00 -35.00 -44.83 -44.77 -44.82 . . 0 "[ . 1 . 2 . 3]" 25 CHI1 1 10 ILE N 1 10 ILE CA 1 10 ILE CB 1 10 ILE CG1 -75.00 -55.00 -67.48 -68.08 -63.84 . . 0 "[ . 1 . 2 . 3]" 26 CHI21 1 10 ILE CA 1 10 ILE CB 1 10 ILE CG1 1 10 ILE CD1 -165.00 -145.00 -156.50 -156.21 -156.22 . . 0 "[ . 1 . 2 . 3]" 27 PSI 1 10 ILE N 1 10 ILE CA 1 10 ILE C 1 11 GLU N -45.00 -25.00 -27.31 -32.35 -26.51 . . 0 "[ . 1 . 2 . 3]" 28 PHI 1 10 ILE C 1 11 GLU N 1 11 GLU CA 1 11 GLU C -150.00 -50.00 -53.90 -53.96 -54.06 . . 0 "[ . 1 . 2 . 3]" 29 CHI1 1 11 GLU N 1 11 GLU CA 1 11 GLU CB 1 11 GLU CG 155.00 115.00 -88.25 -86.65 -96.49 . . 0 "[ . 1 . 2 . 3]" 30 CHI1 1 11 GLU N 1 11 GLU CA 1 11 GLU CB 1 11 GLU CG -135.00 165.00 -88.25 -86.65 -96.49 . . 0 "[ . 1 . 2 . 3]" 31 CHI2 1 11 GLU CA 1 11 GLU CB 1 11 GLU CG 1 11 GLU CD 15.00 -15.00 -133.12 -75.35 -94.18 . . 0 "[ . 1 . 2 . 3]" 32 PSI 1 11 GLU N 1 11 GLU CA 1 11 GLU C 1 12 ASN N -100.00 -25.00 -26.13 -31.72 -24.58 0.42 26 0 "[ . 1 . 2 . 3]" 33 PHI 1 11 GLU C 1 12 ASN N 1 12 ASN CA 1 12 ASN C -150.00 -25.00 -131.06 -131.14 -131.17 . . 0 "[ . 1 . 2 . 3]" 34 CHI1 1 12 ASN N 1 12 ASN CA 1 12 ASN CB 1 12 ASN CG 155.00 95.00 -11.42 -90.37 -100.84 . . 0 "[ . 1 . 2 . 3]" 35 CHI2 1 12 ASN CA 1 12 ASN CB 1 12 ASN CG 1 12 ASN OD1 -165.00 155.00 -15.97 -108.21 118.67 . . 0 "[ . 1 . 2 . 3]" 36 PSI 1 12 ASN N 1 12 ASN CA 1 12 ASN C 1 13 GLY N -85.00 90.00 -9.14 -10.53 -8.91 . . 0 "[ . 1 . 2 . 3]" 37 PHI 1 12 ASN C 1 13 GLY N 1 13 GLY CA 1 13 GLY C -85.00 135.00 -66.70 -66.63 -66.64 . . 0 "[ . 1 . 2 . 3]" 38 PSI 1 13 GLY N 1 13 GLY CA 1 13 GLY C 1 14 TRP N -105.00 -10.00 -29.86 -30.16 -29.06 . . 0 "[ . 1 . 2 . 3]" 39 PHI 1 13 GLY C 1 14 TRP N 1 14 TRP CA 1 14 TRP C -120.00 -35.00 -61.65 -58.80 -59.18 . . 0 "[ . 1 . 2 . 3]" 40 CHI2 1 14 TRP CA 1 14 TRP CB 1 14 TRP CG 1 14 TRP CD1 -155.00 155.00 67.72 55.53 70.26 . . 0 "[ . 1 . 2 . 3]" 41 PSI 1 14 TRP N 1 14 TRP CA 1 14 TRP C 1 15 GLU N -110.00 -20.00 -33.30 -27.85 -29.94 . . 0 "[ . 1 . 2 . 3]" 42 PHI 1 14 TRP C 1 15 GLU N 1 15 GLU CA 1 15 GLU C 25.00 -25.00 -45.26 -45.30 -46.34 . . 0 "[ . 1 . 2 . 3]" 43 PHI 1 14 TRP C 1 15 GLU N 1 15 GLU CA 1 15 GLU C 145.00 95.00 -45.26 -45.30 -46.34 . . 0 "[ . 1 . 2 . 3]" 44 CHI1 1 15 GLU N 1 15 GLU CA 1 15 GLU CB 1 15 GLU CG 145.00 105.00 -158.72 67.24 -101.50 . . 0 "[ . 1 . 2 . 3]" 45 CHI2 1 15 GLU CA 1 15 GLU CB 1 15 GLU CG 1 15 GLU CD 25.00 -15.00 -178.57 97.31 -72.57 . . 0 "[ . 1 . 2 . 3]" 46 PSI 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 GLY N -105.00 105.00 -31.27 -53.68 -22.35 . . 0 "[ . 1 . 2 . 3]" 47 PHI 1 15 GLU C 1 16 GLY N 1 16 GLY CA 1 16 GLY C -101.00 -25.00 -71.01 -77.81 -51.73 . . 0 "[ . 1 . 2 . 3]" 48 PSI 1 16 GLY N 1 16 GLY CA 1 16 GLY C 1 17 MET N -91.00 -9.00 -37.13 -50.95 -23.18 . . 0 "[ . 1 . 2 . 3]" 49 PHI 1 16 GLY C 1 17 MET N 1 17 MET CA 1 17 MET C -101.00 -35.00 -76.42 -73.05 -75.85 0.03 27 0 "[ . 1 . 2 . 3]" 50 CHI1 1 17 MET N 1 17 MET CA 1 17 MET CB 1 17 MET CG 25.00 -5.00 -98.02 -145.15 79.95 . . 0 "[ . 1 . 2 . 3]" 51 CHI1 1 17 MET N 1 17 MET CA 1 17 MET CB 1 17 MET CG 145.00 105.00 -98.02 -145.15 79.95 . . 0 "[ . 1 . 2 . 3]" 52 CHI2 1 17 MET CA 1 17 MET CB 1 17 MET CG 1 17 MET SD 35.00 -35.00 -143.80 61.29 -65.00 . . 0 "[ . 1 . 2 . 3]" 53 PSI 1 17 MET N 1 17 MET CA 1 17 MET C 1 18 ILE N -35.00 10.00 -8.82 -9.01 -8.53 . . 0 "[ . 1 . 2 . 3]" 54 PHI 1 17 MET C 1 18 ILE N 1 18 ILE CA 1 18 ILE C -101.00 -35.00 -67.38 -89.78 -52.04 . . 0 "[ . 1 . 2 . 3]" 55 CHI1 1 18 ILE N 1 18 ILE CA 1 18 ILE CB 1 18 ILE CG1 -115.00 -15.00 -66.91 -68.13 -72.51 . . 0 "[ . 1 . 2 . 3]" 56 CHI21 1 18 ILE CA 1 18 ILE CB 1 18 ILE CG1 1 18 ILE CD1 45.00 -15.00 -162.41 -165.02 -165.83 . . 0 "[ . 1 . 2 . 3]" 57 PSI 1 18 ILE N 1 18 ILE CA 1 18 ILE C 1 19 ASP N -90.00 -15.00 -54.82 -53.50 -56.20 . . 0 "[ . 1 . 2 . 3]" 58 PHI 1 18 ILE C 1 19 ASP N 1 19 ASP CA 1 19 ASP C 25.00 -25.00 -50.52 -47.54 -52.04 . . 0 "[ . 1 . 2 . 3]" 59 PHI 1 18 ILE C 1 19 ASP N 1 19 ASP CA 1 19 ASP C 145.00 95.00 -50.52 -47.54 -52.04 . . 0 "[ . 1 . 2 . 3]" 60 PSI 1 19 ASP N 1 19 ASP CA 1 19 ASP C 1 20 GLY N -105.00 -145.00 116.23 56.55 -50.49 . . 0 "[ . 1 . 2 . 3]" 61 PHI 1 19 ASP C 1 20 GLY N 1 20 GLY CA 1 20 GLY C 25.00 -25.00 -141.85 -129.66 175.45 . . 0 "[ . 1 . 2 . 3]" stop_ save_
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