NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
521353 | 2ld6 | 17651 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2ld6 save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 85 _TA_constraint_stats_list.Viol_count 255 _TA_constraint_stats_list.Viol_total 8260.86 _TA_constraint_stats_list.Viol_max 4.92 _TA_constraint_stats_list.Viol_rms 0.54 _TA_constraint_stats_list.Viol_average_all_restraints 0.14 _TA_constraint_stats_list.Viol_average_violations_only 1.25 _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 3 GLU C 1 4 GLU N 1 4 GLU CA 1 4 GLU C -90.00 -30.00 -71.79 -92.01 -43.22 2.01 15 0 "[ . 1 . 2 . ]" 2 . 1 4 GLU C 1 5 TYR N 1 5 TYR CA 1 5 TYR C -90.00 -30.00 -69.74 -82.04 -42.87 . . 0 "[ . 1 . 2 . ]" 3 . 1 5 TYR C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -90.00 -30.00 -87.74 -89.95 -90.14 0.72 10 0 "[ . 1 . 2 . ]" 4 . 1 6 LEU C 1 7 GLY N 1 7 GLY CA 1 7 GLY C -90.00 -30.00 -59.30 -58.44 -60.06 . . 0 "[ . 1 . 2 . ]" 5 . 1 7 GLY C 1 8 VAL N 1 8 VAL CA 1 8 VAL C -90.00 -30.00 -83.74 -88.82 -75.07 . . 0 "[ . 1 . 2 . ]" 6 . 1 8 VAL C 1 9 PHE N 1 9 PHE CA 1 9 PHE C -90.00 -30.00 -63.96 -75.69 -50.17 . . 0 "[ . 1 . 2 . ]" 7 . 1 9 PHE C 1 10 VAL N 1 10 VAL CA 1 10 VAL C -90.00 -30.00 -81.24 -82.26 -82.41 0.17 4 0 "[ . 1 . 2 . ]" 8 . 1 10 VAL C 1 11 ASP N 1 11 ASP CA 1 11 ASP C -90.00 -30.00 -61.72 -79.30 -48.67 . . 0 "[ . 1 . 2 . ]" 9 . 1 11 ASP C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -90.00 -30.00 -88.20 -91.22 -78.09 1.22 5 0 "[ . 1 . 2 . ]" 10 . 1 12 GLU C 1 13 THR N 1 13 THR CA 1 13 THR C -90.00 -30.00 -63.11 -71.93 -49.12 . . 0 "[ . 1 . 2 . ]" 11 . 1 13 THR C 1 14 LYS N 1 14 LYS CA 1 14 LYS C -90.00 -30.00 -75.98 -74.70 -75.43 . . 0 "[ . 1 . 2 . ]" 12 . 1 14 LYS C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -90.00 -30.00 -64.20 -76.29 -58.31 . . 0 "[ . 1 . 2 . ]" 13 . 1 15 GLU C 1 16 TYR N 1 16 TYR CA 1 16 TYR C -90.00 -30.00 -90.09 -91.00 -91.03 1.42 8 0 "[ . 1 . 2 . ]" 14 . 1 16 TYR C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -90.00 -30.00 -64.22 -83.73 -56.86 . . 0 "[ . 1 . 2 . ]" 15 . 1 17 LEU C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -90.00 -30.00 -70.73 -68.23 -68.53 . . 0 "[ . 1 . 2 . ]" 16 . 1 18 GLN C 1 19 ASN N 1 19 ASN CA 1 19 ASN C -90.00 -30.00 -62.44 -60.15 -60.34 . . 0 "[ . 1 . 2 . ]" 17 . 1 19 ASN C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -90.00 -30.00 -91.16 -91.91 -89.41 1.91 26 0 "[ . 1 . 2 . ]" 18 . 1 20 LEU C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -90.00 -30.00 -92.71 -92.27 -92.29 3.87 18 0 "[ . 1 . 2 . ]" 19 . 1 21 ASN C 1 22 ASP N 1 22 ASP CA 1 22 ASP C -90.00 -30.00 -69.06 -69.16 -70.19 . . 0 "[ . 1 . 2 . ]" 20 . 1 22 ASP C 1 23 THR N 1 23 THR CA 1 23 THR C -90.00 -30.00 -76.39 -77.90 -78.31 . . 0 "[ . 1 . 2 . ]" 21 . 1 23 THR C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -90.00 -30.00 -76.71 -80.62 -81.56 . . 0 "[ . 1 . 2 . ]" 22 . 1 24 LEU C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -90.00 -30.00 -81.71 -80.54 -81.06 . . 0 "[ . 1 . 2 . ]" 23 . 1 25 LEU C 1 26 GLU N 1 26 GLU CA 1 26 GLU C -90.00 -30.00 -93.14 -92.12 -92.18 4.92 4 0 "[ . 1 . 2 . ]" 24 . 1 26 GLU C 1 27 LEU N 1 27 LEU CA 1 27 LEU C -90.00 -30.00 -69.45 -64.91 -65.98 . . 0 "[ . 1 . 2 . ]" 25 . 1 27 LEU C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -90.00 -30.00 -69.22 -74.73 -64.17 . . 0 "[ . 1 . 2 . ]" 26 . 1 35 GLU C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -90.00 -30.00 -73.00 -66.56 -71.59 . . 0 "[ . 1 . 2 . ]" 27 . 1 36 LEU C 1 37 ILE N 1 37 ILE CA 1 37 ILE C -90.00 -30.00 -76.70 -80.97 -69.82 . . 0 "[ . 1 . 2 . ]" 28 . 1 37 ILE C 1 38 ASN N 1 38 ASN CA 1 38 ASN C -90.00 -30.00 -90.52 -91.21 -87.25 1.21 15 0 "[ . 1 . 2 . ]" 29 . 1 38 ASN C 1 39 GLU N 1 39 GLU CA 1 39 GLU C -90.00 -30.00 -74.93 -82.07 -61.71 . . 0 "[ . 1 . 2 . ]" 30 . 1 39 GLU C 1 40 ALA N 1 40 ALA CA 1 40 ALA C -90.00 -30.00 -89.91 -87.18 -89.30 1.28 17 0 "[ . 1 . 2 . ]" 31 . 1 40 ALA C 1 41 PHE N 1 41 PHE CA 1 41 PHE C -90.00 -30.00 -50.76 -59.72 -43.60 . . 0 "[ . 1 . 2 . ]" 32 . 1 41 PHE C 1 42 ARG N 1 42 ARG CA 1 42 ARG C -90.00 -30.00 -75.07 -84.41 -62.21 . . 0 "[ . 1 . 2 . ]" 33 . 1 42 ARG C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -90.00 -30.00 -45.96 -72.90 -35.09 . . 0 "[ . 1 . 2 . ]" 34 . 1 43 ALA C 1 44 LEU N 1 44 LEU CA 1 44 LEU C -90.00 -30.00 -67.46 -84.46 -60.52 . . 0 "[ . 1 . 2 . ]" 35 . 1 44 LEU C 1 45 HIS N 1 45 HIS CA 1 45 HIS C -90.00 -30.00 -65.91 -66.22 -67.03 . . 0 "[ . 1 . 2 . ]" 36 . 1 45 HIS C 1 46 THR N 1 46 THR CA 1 46 THR C -90.00 -30.00 -78.75 -79.76 -80.29 . . 0 "[ . 1 . 2 . ]" 37 . 1 46 THR C 1 47 LEU N 1 47 LEU CA 1 47 LEU C -90.00 -30.00 -73.69 -81.30 -68.62 . . 0 "[ . 1 . 2 . ]" 38 . 1 47 LEU C 1 48 LYS N 1 48 LYS CA 1 48 LYS C -90.00 -30.00 -64.10 -63.80 -64.70 . . 0 "[ . 1 . 2 . ]" 39 . 1 48 LYS C 1 49 GLY N 1 49 GLY CA 1 49 GLY C -90.00 -30.00 -70.79 -87.04 -60.11 . . 0 "[ . 1 . 2 . ]" 40 . 1 49 GLY C 1 50 MET N 1 50 MET CA 1 50 MET C -90.00 -30.00 -60.96 -79.00 -42.90 . . 0 "[ . 1 . 2 . ]" 41 . 1 50 MET C 1 51 ALA N 1 51 ALA CA 1 51 ALA C -90.00 -30.00 -89.29 -90.98 -83.42 0.98 2 0 "[ . 1 . 2 . ]" 42 . 1 51 ALA C 1 52 GLY N 1 52 GLY CA 1 52 GLY C -90.00 -30.00 -85.59 -90.14 -90.35 1.09 14 0 "[ . 1 . 2 . ]" 43 . 1 59 MET C 1 60 ALA N 1 60 ALA CA 1 60 ALA C -90.00 -30.00 -78.58 -87.61 -70.59 . . 0 "[ . 1 . 2 . ]" 44 . 1 60 ALA C 1 61 LYS N 1 61 LYS CA 1 61 LYS C -90.00 -30.00 -63.11 -73.13 -55.18 . . 0 "[ . 1 . 2 . ]" 45 . 1 61 LYS C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -90.00 -30.00 -66.77 -79.96 -59.88 . . 0 "[ . 1 . 2 . ]" 46 . 1 62 LEU C 1 63 CYS N 1 63 CYS CA 1 63 CYS C -90.00 -30.00 -70.92 -82.13 -59.88 . . 0 "[ . 1 . 2 . ]" 47 . 1 63 CYS C 1 64 HIS N 1 64 HIS CA 1 64 HIS C -90.00 -30.00 -70.07 -69.51 -71.50 . . 0 "[ . 1 . 2 . ]" 48 . 1 64 HIS C 1 65 THR N 1 65 THR CA 1 65 THR C -90.00 -30.00 -68.61 -83.93 -56.13 . . 0 "[ . 1 . 2 . ]" 49 . 1 65 THR C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -90.00 -30.00 -53.69 -62.19 -42.83 . . 0 "[ . 1 . 2 . ]" 50 . 1 66 LEU C 1 67 GLU N 1 67 GLU CA 1 67 GLU C -90.00 -30.00 -65.07 -73.99 -57.66 . . 0 "[ . 1 . 2 . ]" 51 . 1 67 GLU C 1 68 ASN N 1 68 ASN CA 1 68 ASN C -90.00 -30.00 -60.02 -65.95 -67.84 . . 0 "[ . 1 . 2 . ]" 52 . 1 68 ASN C 1 69 ILE N 1 69 ILE CA 1 69 ILE C -90.00 -30.00 -64.36 -66.27 -66.89 . . 0 "[ . 1 . 2 . ]" 53 . 1 69 ILE C 1 70 LEU N 1 70 LEU CA 1 70 LEU C -90.00 -30.00 -72.27 -75.52 -76.04 . . 0 "[ . 1 . 2 . ]" 54 . 1 70 LEU C 1 71 ASP N 1 71 ASP CA 1 71 ASP C -90.00 -30.00 -81.80 -88.49 -76.82 . . 0 "[ . 1 . 2 . ]" 55 . 1 71 ASP C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -90.00 -30.00 -66.41 -78.10 -57.92 . . 0 "[ . 1 . 2 . ]" 56 . 1 72 LYS C 1 73 ALA N 1 73 ALA CA 1 73 ALA C -90.00 -30.00 -61.79 -66.94 -55.55 . . 0 "[ . 1 . 2 . ]" 57 . 1 73 ALA C 1 74 ARG N 1 74 ARG CA 1 74 ARG C -90.00 -30.00 -89.18 -91.65 -83.69 1.65 14 0 "[ . 1 . 2 . ]" 58 . 1 83 ASP C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -90.00 -30.00 -61.83 -65.54 -66.45 . . 0 "[ . 1 . 2 . ]" 59 . 1 84 LEU C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -90.00 -30.00 -78.76 -80.88 -82.51 0.50 20 0 "[ . 1 . 2 . ]" 60 . 1 85 LEU C 1 86 ASP N 1 86 ASP CA 1 86 ASP C -90.00 -30.00 -54.68 -49.50 -59.59 . . 0 "[ . 1 . 2 . ]" 61 . 1 86 ASP C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -90.00 -30.00 -82.10 -90.57 -68.71 0.57 12 0 "[ . 1 . 2 . ]" 62 . 1 87 LYS C 1 88 ILE N 1 88 ILE CA 1 88 ILE C -90.00 -30.00 -61.55 -61.78 -62.26 . . 0 "[ . 1 . 2 . ]" 63 . 1 88 ILE C 1 89 PHE N 1 89 PHE CA 1 89 PHE C -90.00 -30.00 -68.53 -85.66 -56.27 . . 0 "[ . 1 . 2 . ]" 64 . 1 89 PHE C 1 90 ALA N 1 90 ALA CA 1 90 ALA C -90.00 -30.00 -74.83 -80.79 -66.91 . . 0 "[ . 1 . 2 . ]" 65 . 1 90 ALA C 1 91 GLY N 1 91 GLY CA 1 91 GLY C -90.00 -30.00 -70.45 -73.71 -66.94 . . 0 "[ . 1 . 2 . ]" 66 . 1 91 GLY C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -90.00 -30.00 -66.03 -67.58 -67.85 . . 0 "[ . 1 . 2 . ]" 67 . 1 92 VAL C 1 93 ASP N 1 93 ASP CA 1 93 ASP C -90.00 -30.00 -73.92 -82.90 -63.46 . . 0 "[ . 1 . 2 . ]" 68 . 1 93 ASP C 1 94 MET N 1 94 MET CA 1 94 MET C -90.00 -30.00 -76.28 -83.83 -69.87 . . 0 "[ . 1 . 2 . ]" 69 . 1 94 MET C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -90.00 -30.00 -57.48 -68.35 -44.47 . . 0 "[ . 1 . 2 . ]" 70 . 1 95 ILE C 1 96 THR N 1 96 THR CA 1 96 THR C -90.00 -30.00 -69.11 -68.65 -71.76 . . 0 "[ . 1 . 2 . ]" 71 . 1 96 THR C 1 97 ARG N 1 97 ARG CA 1 97 ARG C -90.00 -30.00 -69.23 -90.74 -52.76 0.74 17 0 "[ . 1 . 2 . ]" 72 . 1 97 ARG C 1 98 MET N 1 98 MET CA 1 98 MET C -90.00 -30.00 -69.63 -77.30 -62.55 . . 0 "[ . 1 . 2 . ]" 73 . 1 98 MET C 1 99 VAL N 1 99 VAL CA 1 99 VAL C -90.00 -30.00 -74.58 -86.74 -65.96 . . 0 "[ . 1 . 2 . ]" 74 . 1 99 VAL C 1 100 ASP N 1 100 ASP CA 1 100 ASP C -90.00 -30.00 -68.32 -68.43 -69.26 . . 0 "[ . 1 . 2 . ]" 75 . 1 100 ASP C 1 101 LYS N 1 101 LYS CA 1 101 LYS C -90.00 -30.00 -85.71 -90.78 -75.45 0.78 6 0 "[ . 1 . 2 . ]" 76 . 1 101 LYS C 1 102 ILE N 1 102 ILE CA 1 102 ILE C -90.00 -30.00 -67.27 -76.61 -57.74 . . 0 "[ . 1 . 2 . ]" 77 . 1 115 ASP C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -90.00 -30.00 -90.37 -90.69 -90.92 3.10 23 0 "[ . 1 . 2 . ]" 78 . 1 116 VAL C 1 117 PHE N 1 117 PHE CA 1 117 PHE C -90.00 -30.00 -63.32 -76.73 -56.43 . . 0 "[ . 1 . 2 . ]" 79 . 1 117 PHE C 1 118 SER N 1 118 SER CA 1 118 SER C -90.00 -30.00 -90.34 -90.00 -90.03 2.11 15 0 "[ . 1 . 2 . ]" 80 . 1 118 SER C 1 119 ASP N 1 119 ASP CA 1 119 ASP C -90.00 -30.00 -71.04 -64.28 -64.34 4.23 24 0 "[ . 1 . 2 . ]" 81 . 1 119 ASP C 1 120 THR N 1 120 THR CA 1 120 THR C -90.00 -30.00 -68.93 -66.19 -66.48 . . 0 "[ . 1 . 2 . ]" 82 . 1 120 THR C 1 121 ILE N 1 121 ILE CA 1 121 ILE C -90.00 -30.00 -74.05 -65.38 -68.95 . . 0 "[ . 1 . 2 . ]" 83 . 1 121 ILE C 1 122 LYS N 1 122 LYS CA 1 122 LYS C -90.00 -30.00 -67.54 -65.21 -66.40 . . 0 "[ . 1 . 2 . ]" 84 . 1 122 LYS C 1 123 SER N 1 123 SER CA 1 123 SER C -90.00 -30.00 -83.93 -83.13 -83.66 0.66 16 0 "[ . 1 . 2 . ]" 85 . 1 123 SER C 1 124 PHE N 1 124 PHE CA 1 124 PHE C -90.00 -30.00 -74.01 -77.46 -78.25 . . 0 "[ . 1 . 2 . ]" stop_ save_
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