NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
305343 | 1ocd | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ocd save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 98 _TA_constraint_stats_list.Viol_count 15 _TA_constraint_stats_list.Viol_total 2.54 _TA_constraint_stats_list.Viol_max 0.52 _TA_constraint_stats_list.Viol_rms 0.09 _TA_constraint_stats_list.Viol_average_all_restraints 0.03 _TA_constraint_stats_list.Viol_average_violations_only 0.17 _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 6 GLY C 1 7 LYS N 1 7 LYS CA 1 7 LYS C -90.00 -30.00 -72.56 -72.56 -72.56 . . 0 "[ ]" 2 . 1 7 LYS C 1 8 LYS N 1 8 LYS CA 1 8 LYS C -90.00 -30.00 -90.03 -90.03 -90.03 0.03 1 0 "[ ]" 3 . 1 8 LYS C 1 9 ILE N 1 9 ILE CA 1 9 ILE C -100.00 -40.00 -68.11 -68.11 -68.11 . . 0 "[ ]" 4 . 1 10 PHE C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -90.00 -30.00 -68.82 -68.82 -68.82 . . 0 "[ ]" 5 . 1 11 VAL C 1 12 GLN N 1 12 GLN CA 1 12 GLN C -100.00 -40.00 -100.08 -100.08 -100.08 0.08 1 0 "[ ]" 6 . 1 12 GLN C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -150.00 -90.00 -107.68 -107.68 -107.68 . . 0 "[ ]" 7 . 1 13 LYS C 1 14 CYS N 1 14 CYS CA 1 14 CYS C -110.00 -50.00 -101.92 -101.92 -101.92 . . 0 "[ ]" 8 . 1 14 CYS C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -90.00 -30.00 -90.19 -90.19 -90.19 0.19 1 0 "[ ]" 9 . 1 16 GLN C 1 17 CYS N 1 17 CYS CA 1 17 CYS C -150.00 -90.00 -131.67 -131.67 -131.67 . . 0 "[ ]" 10 . 1 17 CYS C 1 18 HIS N 1 18 HIS CA 1 18 HIS C -150.00 -90.00 -138.92 -138.92 -138.92 . . 0 "[ ]" 11 . 1 18 HIS C 1 19 THR N 1 19 THR CA 1 19 THR C -150.00 -90.00 -97.67 -97.67 -97.67 . . 0 "[ ]" 12 . 1 19 THR C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -150.00 -90.00 -136.19 -136.19 -136.19 . . 0 "[ ]" 13 . 1 21 GLU C 1 22 LYS N 1 22 LYS CA 1 22 LYS C -90.00 -30.00 -86.12 -86.12 -86.12 . . 0 "[ ]" 14 . 1 24 GLY C 1 25 LYS N 1 25 LYS CA 1 25 LYS C -90.00 -30.00 -90.03 -90.03 -90.03 0.03 1 0 "[ ]" 15 . 1 25 LYS C 1 26 HIS N 1 26 HIS CA 1 26 HIS C -110.00 -50.00 -87.41 -87.41 -87.41 . . 0 "[ ]" 16 . 1 30 PRO C 1 31 ASN N 1 31 ASN CA 1 31 ASN C -100.00 -40.00 -71.41 -71.41 -71.41 . . 0 "[ ]" 17 . 1 31 ASN C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -150.00 -90.00 -115.04 -115.04 -115.04 . . 0 "[ ]" 18 . 1 34 GLY C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -80.00 -20.00 -47.72 -47.72 -47.72 . . 0 "[ ]" 19 . 1 38 ARG C 1 39 LYS N 1 39 LYS CA 1 39 LYS C -100.00 -40.00 -95.04 -95.04 -95.04 . . 0 "[ ]" 20 . 1 39 LYS C 1 40 THR N 1 40 THR CA 1 40 THR C -100.00 -40.00 -100.04 -100.04 -100.04 0.04 1 0 "[ ]" 21 . 1 42 GLN C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -150.00 -90.00 -104.93 -104.93 -104.93 . . 0 "[ ]" 22 . 1 45 GLY C 1 46 PHE N 1 46 PHE CA 1 46 PHE C -100.00 -40.00 -64.29 -64.29 -64.29 . . 0 "[ ]" 23 . 1 46 PHE C 1 47 THR N 1 47 THR CA 1 47 THR C -150.00 -90.00 -150.47 -150.47 -150.47 0.47 1 0 "[ ]" 24 . 1 48 TYR C 1 49 THR N 1 49 THR CA 1 49 THR C -110.00 -50.00 -78.57 -78.57 -78.57 . . 0 "[ ]" 25 . 1 49 THR C 1 50 ASP N 1 50 ASP CA 1 50 ASP C -90.00 -30.00 -90.04 -90.04 -90.04 0.04 1 0 "[ ]" 26 . 1 54 ASN C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -80.00 -20.00 -54.87 -54.87 -54.87 . . 0 "[ ]" 27 . 1 56 GLY C 1 57 ILE N 1 57 ILE CA 1 57 ILE C -150.00 -90.00 -89.66 -89.66 -89.66 0.34 1 0 "[ ]" 28 . 1 59 TRP C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -90.00 -30.00 -89.98 -89.98 -89.98 . . 0 "[ ]" 29 . 1 60 LYS C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -80.00 -20.00 -80.52 -80.52 -80.52 0.52 1 0 "[ ]" 30 . 1 61 GLU C 1 62 GLU N 1 62 GLU CA 1 62 GLU C -80.00 -20.00 -32.84 -32.84 -32.84 . . 0 "[ ]" 31 . 1 62 GLU C 1 63 THR N 1 63 THR CA 1 63 THR C -100.00 -40.00 -71.03 -71.03 -71.03 . . 0 "[ ]" 32 . 1 63 THR C 1 64 LEU N 1 64 LEU CA 1 64 LEU C -90.00 -30.00 -81.79 -81.79 -81.79 . . 0 "[ ]" 33 . 1 65 MET C 1 66 GLU N 1 66 GLU CA 1 66 GLU C -100.00 -40.00 -76.97 -76.97 -76.97 . . 0 "[ ]" 34 . 1 67 TYR C 1 68 LEU N 1 68 LEU CA 1 68 LEU C -90.00 -30.00 -32.11 -32.11 -32.11 . . 0 "[ ]" 35 . 1 68 LEU C 1 69 GLU N 1 69 GLU CA 1 69 GLU C -100.00 -40.00 -43.80 -43.80 -43.80 . . 0 "[ ]" 36 . 1 69 GLU C 1 70 ASN N 1 70 ASN CA 1 70 ASN C -150.00 -90.00 -150.11 -150.11 -150.11 0.11 1 0 "[ ]" 37 . 1 71 PRO C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -100.00 -40.00 -39.80 -39.80 -39.80 0.20 1 0 "[ ]" 38 . 1 73 LYS C 1 74 TYR N 1 74 TYR CA 1 74 TYR C -110.00 -50.00 -63.24 -63.24 -63.24 . . 0 "[ ]" 39 . 1 77 GLY C 1 78 THR N 1 78 THR CA 1 78 THR C -90.00 -30.00 -74.74 -74.74 -74.74 . . 0 "[ ]" 40 . 1 78 THR C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -150.00 -90.00 -123.43 -123.43 -123.43 . . 0 "[ ]" 41 . 1 79 LYS C 1 80 MET N 1 80 MET CA 1 80 MET C -150.00 -90.00 -133.57 -133.57 -133.57 . . 0 "[ ]" 42 . 1 80 MET C 1 81 ILE N 1 81 ILE CA 1 81 ILE C -150.00 -90.00 -146.66 -146.66 -146.66 . . 0 "[ ]" 43 . 1 82 PHE C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -150.00 -90.00 -105.46 -105.46 -105.46 . . 0 "[ ]" 44 . 1 85 ILE C 1 86 LYS N 1 86 LYS CA 1 86 LYS C -90.00 -30.00 -85.89 -85.89 -85.89 . . 0 "[ ]" 45 . 1 86 LYS C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -100.00 -40.00 -48.33 -48.33 -48.33 . . 0 "[ ]" 46 . 1 89 THR C 1 90 GLU N 1 90 GLU CA 1 90 GLU C -100.00 -40.00 -50.34 -50.34 -50.34 . . 0 "[ ]" 47 . 1 90 GLU C 1 91 ARG N 1 91 ARG CA 1 91 ARG C -100.00 -40.00 -44.10 -44.10 -44.10 . . 0 "[ ]" 48 . 1 92 GLU C 1 93 ASP N 1 93 ASP CA 1 93 ASP C -90.00 -30.00 -46.26 -46.26 -46.26 . . 0 "[ ]" 49 . 1 93 ASP C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -100.00 -40.00 -53.70 -53.70 -53.70 . . 0 "[ ]" 50 . 1 94 LEU C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -100.00 -40.00 -57.01 -57.01 -57.01 . . 0 "[ ]" 51 . 1 95 ILE C 1 96 ALA N 1 96 ALA CA 1 96 ALA C -80.00 -20.00 -35.78 -35.78 -35.78 . . 0 "[ ]" 52 . 1 97 TYR C 1 98 LEU N 1 98 LEU CA 1 98 LEU C -90.00 -30.00 -48.40 -48.40 -48.40 . . 0 "[ ]" 53 . 1 98 LEU C 1 99 LYS N 1 99 LYS CA 1 99 LYS C -80.00 -20.00 -39.89 -39.89 -39.89 . . 0 "[ ]" 54 . 1 99 LYS C 1 100 LYS N 1 100 LYS CA 1 100 LYS C -100.00 -40.00 -97.33 -97.33 -97.33 . . 0 "[ ]" 55 . 1 100 LYS C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -80.00 -20.00 -70.53 -70.53 -70.53 . . 0 "[ ]" 56 . 1 101 ALA C 1 102 THR N 1 102 THR CA 1 102 THR C -110.00 -50.00 -78.98 -78.98 -78.98 . . 0 "[ ]" 57 . 1 102 THR C 1 103 ASN N 1 103 ASN CA 1 103 ASN C -150.00 -90.00 -89.63 -89.63 -89.63 0.37 1 0 "[ ]" 58 . 1 103 ASN C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -90.00 -30.00 -38.77 -38.77 -38.77 . . 0 "[ ]" 59 . 1 2 ASP C 1 3 VAL N 1 3 VAL CA 1 3 VAL C -180.00 0.00 -107.75 -107.75 -107.75 . . 0 "[ ]" 60 . 1 3 VAL C 1 4 GLU N 1 4 GLU CA 1 4 GLU C -180.00 0.00 -61.73 -61.73 -61.73 . . 0 "[ ]" 61 . 1 4 GLU C 1 5 LYS N 1 5 LYS CA 1 5 LYS C -180.00 0.00 -64.36 -64.36 -64.36 . . 0 "[ ]" 62 . 1 5 LYS C 1 6 GLY N 1 6 GLY CA 1 6 GLY C -180.00 0.00 -65.30 -65.30 -65.30 . . 0 "[ ]" 63 . 1 9 ILE C 1 10 PHE N 1 10 PHE CA 1 10 PHE C -180.00 0.00 -81.02 -81.02 -81.02 . . 0 "[ ]" 64 . 1 15 ALA C 1 16 GLN N 1 16 GLN CA 1 16 GLN C -180.00 0.00 -85.54 -85.54 -85.54 . . 0 "[ ]" 65 . 1 20 VAL C 1 21 GLU N 1 21 GLU CA 1 21 GLU C -180.00 0.00 -90.69 -90.69 -90.69 . . 0 "[ ]" 66 . 1 22 LYS C 1 23 GLY N 1 23 GLY CA 1 23 GLY C -180.00 0.00 179.99 179.99 179.99 0.01 1 0 "[ ]" 67 . 1 26 HIS C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -180.00 0.00 -58.62 -58.62 -58.62 . . 0 "[ ]" 68 . 1 27 LYS C 1 28 THR N 1 28 THR CA 1 28 THR C -180.00 0.00 -53.50 -53.50 -53.50 . . 0 "[ ]" 69 . 1 28 THR C 1 29 GLY N 1 29 GLY CA 1 29 GLY C -180.00 0.00 -143.18 -143.18 -143.18 . . 0 "[ ]" 70 . 1 32 LEU C 1 33 HIS N 1 33 HIS CA 1 33 HIS C -180.00 0.00 -77.77 -77.77 -77.77 . . 0 "[ ]" 71 . 1 33 HIS C 1 34 GLY N 1 34 GLY CA 1 34 GLY C -180.00 0.00 -113.19 -113.19 -113.19 . . 0 "[ ]" 72 . 1 35 LEU C 1 36 PHE N 1 36 PHE CA 1 36 PHE C -180.00 0.00 -2.41 -2.41 -2.41 . . 0 "[ ]" 73 . 1 36 PHE C 1 37 GLY N 1 37 GLY CA 1 37 GLY C -180.00 0.00 -155.78 -155.78 -155.78 . . 0 "[ ]" 74 . 1 40 THR C 1 41 GLY N 1 41 GLY CA 1 41 GLY C -180.00 0.00 -65.60 -65.60 -65.60 . . 0 "[ ]" 75 . 1 43 ALA C 1 44 PRO N 1 44 PRO CA 1 44 PRO C -180.00 0.00 -48.01 -48.01 -48.01 . . 0 "[ ]" 76 . 1 44 PRO C 1 45 GLY N 1 45 GLY CA 1 45 GLY C -180.00 0.00 -51.33 -51.33 -51.33 . . 0 "[ ]" 77 . 1 47 THR C 1 48 TYR N 1 48 TYR CA 1 48 TYR C -180.00 0.00 -44.23 -44.23 -44.23 . . 0 "[ ]" 78 . 1 50 ASP C 1 51 ALA N 1 51 ALA CA 1 51 ALA C -180.00 0.00 -167.32 -167.32 -167.32 . . 0 "[ ]" 79 . 1 51 ALA C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -180.00 0.00 -71.31 -71.31 -71.31 . . 0 "[ ]" 80 . 1 52 ASN C 1 53 LYS N 1 53 LYS CA 1 53 LYS C -180.00 0.00 -40.97 -40.97 -40.97 . . 0 "[ ]" 81 . 1 53 LYS C 1 54 ASN N 1 54 ASN CA 1 54 ASN C -180.00 0.00 -126.86 -126.86 -126.86 . . 0 "[ ]" 82 . 1 55 LYS C 1 56 GLY N 1 56 GLY CA 1 56 GLY C -180.00 0.00 -166.82 -166.82 -166.82 . . 0 "[ ]" 83 . 1 57 ILE C 1 58 THR N 1 58 THR CA 1 58 THR C -180.00 0.00 -141.28 -141.28 -141.28 . . 0 "[ ]" 84 . 1 58 THR C 1 59 TRP N 1 59 TRP CA 1 59 TRP C -180.00 0.00 -145.57 -145.57 -145.57 . . 0 "[ ]" 85 . 1 64 LEU C 1 65 MET N 1 65 MET CA 1 65 MET C -180.00 0.00 -30.28 -30.28 -30.28 . . 0 "[ ]" 86 . 1 66 GLU C 1 67 TYR N 1 67 TYR CA 1 67 TYR C -180.00 0.00 -40.71 -40.71 -40.71 . . 0 "[ ]" 87 . 1 70 ASN C 1 71 PRO N 1 71 PRO CA 1 71 PRO C -180.00 0.00 -51.64 -51.64 -51.64 . . 0 "[ ]" 88 . 1 72 LYS C 1 73 LYS N 1 73 LYS CA 1 73 LYS C -180.00 0.00 -52.61 -52.61 -52.61 . . 0 "[ ]" 89 . 1 74 TYR C 1 75 ILE N 1 75 ILE CA 1 75 ILE C -180.00 0.00 -161.35 -161.35 -161.35 . . 0 "[ ]" 90 . 1 75 ILE C 1 76 PRO N 1 76 PRO CA 1 76 PRO C -180.00 0.00 -62.04 -62.04 -62.04 . . 0 "[ ]" 91 . 1 76 PRO C 1 77 GLY N 1 77 GLY CA 1 77 GLY C -180.00 0.00 -82.24 -82.24 -82.24 . . 0 "[ ]" 92 . 1 81 ILE C 1 82 PHE N 1 82 PHE CA 1 82 PHE C -180.00 0.00 179.91 179.91 179.91 0.09 1 0 "[ ]" 93 . 1 83 ALA C 1 84 GLY N 1 84 GLY CA 1 84 GLY C -180.00 0.00 -108.15 -108.15 -108.15 . . 0 "[ ]" 94 . 1 84 GLY C 1 85 ILE N 1 85 ILE CA 1 85 ILE C -180.00 0.00 -85.49 -85.49 -85.49 . . 0 "[ ]" 95 . 1 87 LYS C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -180.00 0.00 179.98 179.98 179.98 0.02 1 0 "[ ]" 96 . 1 88 LYS C 1 89 THR N 1 89 THR CA 1 89 THR C -180.00 0.00 -42.28 -42.28 -42.28 . . 0 "[ ]" 97 . 1 91 ARG C 1 92 GLU N 1 92 GLU CA 1 92 GLU C -180.00 0.00 -50.77 -50.77 -50.77 . . 0 "[ ]" 98 . 1 96 ALA C 1 97 TYR N 1 97 TYR CA 1 97 TYR C -180.00 0.00 -39.74 -39.74 -39.74 . . 0 "[ ]" stop_ save_
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