NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481640 | 1f7e | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1f7e save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 78 _TA_constraint_stats_list.Viol_count 125 _TA_constraint_stats_list.Viol_total 63997.81 _TA_constraint_stats_list.Viol_max 159.12 _TA_constraint_stats_list.Viol_rms 17.88 _TA_constraint_stats_list.Viol_average_all_restraints 2.05 _TA_constraint_stats_list.Viol_average_violations_only 25.60 _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 GLY C 1 4 ASP N 1 4 ASP CA 1 4 ASP C -150.00 -90.00 -113.02 -143.75 -89.98 0.02 9 0 "[ . 1 . 2]" 2 . 1 6 CYS C 1 7 ALA N 1 7 ALA CA 1 7 ALA C -90.00 -50.00 -84.14 -90.45 -56.72 0.45 20 0 "[ . 1 . 2]" 3 . 1 7 ALA C 1 8 SER N 1 8 SER CA 1 8 SER C -150.00 -90.00 -104.13 -150.35 -89.69 0.35 20 0 "[ . 1 . 2]" 4 . 1 10 PRO C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -180.00 -20.00 -66.43 -105.61 -59.67 . . 0 "[ . 1 . 2]" 5 . 1 15 GLY C 1 16 SER N 1 16 SER CA 1 16 SER C -150.00 -90.00 -92.53 -109.49 -89.70 0.30 17 0 "[ . 1 . 2]" 6 . 1 16 SER C 1 17 CYS N 1 17 CYS CA 1 17 CYS C -150.00 -90.00 -96.22 -108.96 -89.09 0.91 7 0 "[ . 1 . 2]" 7 . 1 17 CYS C 1 18 LYS N 1 18 LYS CA 1 18 LYS C -150.00 -90.00 -129.65 -136.67 -121.72 . . 0 "[ . 1 . 2]" 8 . 1 19 ASP C 1 20 GLN N 1 20 GLN CA 1 20 GLN C -150.00 -90.00 -120.82 -131.22 -135.94 . . 0 "[ . 1 . 2]" 9 . 1 22 GLN C 1 23 SER N 1 23 SER CA 1 23 SER C -180.00 -20.00 -115.50 -171.16 -62.07 . . 0 "[ . 1 . 2]" 10 . 1 23 SER C 1 24 TYR N 1 24 TYR CA 1 24 TYR C -150.00 -90.00 -130.03 -141.92 -150.04 0.04 1 0 "[ . 1 . 2]" 11 . 1 24 TYR C 1 25 ILE N 1 25 ILE CA 1 25 ILE C -150.00 -90.00 -141.97 -148.56 -132.73 . . 0 "[ . 1 . 2]" 12 . 1 25 ILE C 1 26 CYS N 1 26 CYS CA 1 26 CYS C -150.00 -90.00 -93.98 -90.53 -90.87 0.18 9 0 "[ . 1 . 2]" 13 . 1 26 CYS C 1 27 PHE N 1 27 PHE CA 1 27 PHE C -150.00 -90.00 -101.48 -100.13 -101.93 . . 0 "[ . 1 . 2]" 14 . 1 30 PRO C 1 31 ALA N 1 31 ALA CA 1 31 ALA C -150.00 -90.00 -103.99 -116.90 -89.82 0.18 20 0 "[ . 1 . 2]" 15 . 1 31 ALA C 1 32 PHE N 1 32 PHE CA 1 32 PHE C -150.00 -90.00 -122.04 -134.54 -113.56 . . 0 "[ . 1 . 2]" 16 . 1 32 PHE C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -150.00 -90.00 -148.96 -150.29 -142.33 0.29 2 0 "[ . 1 . 2]" 17 . 1 34 GLY C 1 35 ARG N 1 35 ARG CA 1 35 ARG C -90.00 -50.00 -62.01 -79.81 -59.13 . . 0 "[ . 1 . 2]" 18 . 1 35 ARG C 1 36 ASN N 1 36 ASN CA 1 36 ASN C -150.00 -90.00 -105.62 -113.86 -99.73 . . 0 "[ . 1 . 2]" 19 . 1 38 GLU C 1 39 THR N 1 39 THR CA 1 39 THR C -150.00 -90.00 -139.06 -143.78 -99.15 . . 0 "[ . 1 . 2]" 20 . 1 39 THR C 1 40 HIS N 1 40 HIS CA 1 40 HIS C -180.00 -20.00 -90.71 -81.09 -83.03 . . 0 "[ . 1 . 2]" 21 . 1 40 HIS C 1 41 LYS N 1 41 LYS CA 1 41 LYS C -180.00 -20.00 -88.25 -94.05 -96.58 . . 0 "[ . 1 . 2]" 22 . 1 1 SER CA 1 1 SER C 1 2 ASP N 1 2 ASP CA 170.00 -170.00 180.00 179.99 179.99 . . 0 "[ . 1 . 2]" 23 . 1 2 ASP CA 1 2 ASP C 1 3 GLY N 1 3 GLY CA 170.00 -170.00 -180.00 179.92 -179.91 . . 0 "[ . 1 . 2]" 24 . 1 3 GLY CA 1 3 GLY C 1 4 ASP N 1 4 ASP CA 170.00 -170.00 -180.00 179.95 -179.92 . . 0 "[ . 1 . 2]" 25 . 1 4 ASP CA 1 4 ASP C 1 5 GLN N 1 5 GLN CA 170.00 -170.00 179.97 179.99 179.97 . . 0 "[ . 1 . 2]" 26 . 1 5 GLN CA 1 5 GLN C 1 6 CYS N 1 6 CYS CA 170.00 -170.00 179.98 -179.99 180.00 . . 0 "[ . 1 . 2]" 27 . 1 6 CYS CA 1 6 CYS C 1 7 ALA N 1 7 ALA CA 170.00 -170.00 -179.87 -179.86 -179.87 . . 0 "[ . 1 . 2]" 28 . 1 7 ALA CA 1 7 ALA C 1 8 SER N 1 8 SER CA 170.00 -170.00 -179.82 179.94 -179.64 . . 0 "[ . 1 . 2]" 29 . 1 8 SER CA 1 8 SER C 1 9 SER N 1 9 SER CA 170.00 -170.00 179.87 179.71 -179.87 . . 0 "[ . 1 . 2]" 30 . 1 9 SER CA 1 9 SER C 1 10 PRO N 1 10 PRO CA 170.00 -170.00 179.96 179.73 -179.85 . . 0 "[ . 1 . 2]" 31 . 1 11 CYS CA 1 11 CYS C 1 12 GLN N 1 12 GLN CA 170.00 -170.00 -179.81 179.89 -179.27 . . 0 "[ . 1 . 2]" 32 . 1 12 GLN CA 1 12 GLN C 1 13 ASN N 1 13 ASN CA 170.00 -170.00 179.89 179.53 -179.70 . . 0 "[ . 1 . 2]" 33 . 1 13 ASN CA 1 13 ASN C 1 14 GLY N 1 14 GLY CA 170.00 -170.00 179.61 179.78 179.72 . . 0 "[ . 1 . 2]" 34 . 1 14 GLY CA 1 14 GLY C 1 15 GLY N 1 15 GLY CA 170.00 -170.00 179.94 179.95 179.95 . . 0 "[ . 1 . 2]" 35 . 1 15 GLY CA 1 15 GLY C 1 16 SER N 1 16 SER CA 170.00 -170.00 179.89 179.85 179.81 . . 0 "[ . 1 . 2]" 36 . 1 16 SER CA 1 16 SER C 1 17 CYS N 1 17 CYS CA 170.00 -170.00 -179.64 -179.88 -179.21 . . 0 "[ . 1 . 2]" 37 . 1 17 CYS CA 1 17 CYS C 1 18 LYS N 1 18 LYS CA 170.00 -170.00 179.67 179.69 179.67 . . 0 "[ . 1 . 2]" 38 . 1 18 LYS CA 1 18 LYS C 1 19 ASP N 1 19 ASP CA 170.00 -170.00 -179.84 179.95 -179.54 . . 0 "[ . 1 . 2]" 39 . 1 19 ASP CA 1 19 ASP C 1 20 GLN N 1 20 GLN CA 170.00 -170.00 179.95 -179.82 -179.88 . . 0 "[ . 1 . 2]" 40 . 1 20 GLN CA 1 20 GLN C 1 21 LEU N 1 21 LEU CA 170.00 -170.00 -179.97 179.69 -179.49 . . 0 "[ . 1 . 2]" 41 . 1 21 LEU CA 1 21 LEU C 1 22 GLN N 1 22 GLN CA 170.00 -170.00 -179.94 179.71 -179.59 . . 0 "[ . 1 . 2]" 42 . 1 22 GLN CA 1 22 GLN C 1 23 SER N 1 23 SER CA 170.00 -170.00 179.98 179.82 -179.77 . . 0 "[ . 1 . 2]" 43 . 1 23 SER CA 1 23 SER C 1 24 TYR N 1 24 TYR CA 170.00 -170.00 179.97 179.86 -179.91 . . 0 "[ . 1 . 2]" 44 . 1 24 TYR CA 1 24 TYR C 1 25 ILE N 1 25 ILE CA 170.00 -170.00 179.69 179.63 179.62 . . 0 "[ . 1 . 2]" 45 . 1 25 ILE CA 1 25 ILE C 1 26 CYS N 1 26 CYS CA 170.00 -170.00 -179.51 -179.46 -179.52 . . 0 "[ . 1 . 2]" 46 . 1 26 CYS CA 1 26 CYS C 1 27 PHE N 1 27 PHE CA 170.00 -170.00 179.24 178.85 179.52 . . 0 "[ . 1 . 2]" 47 . 1 27 PHE CA 1 27 PHE C 1 28 CYS N 1 28 CYS CA 170.00 -170.00 -179.16 -179.14 -179.17 . . 0 "[ . 1 . 2]" 48 . 1 28 CYS CA 1 28 CYS C 1 29 LEU N 1 29 LEU CA 170.00 -170.00 179.74 179.48 179.92 . . 0 "[ . 1 . 2]" 49 . 1 29 LEU CA 1 29 LEU C 1 30 PRO N 1 30 PRO CA 170.00 -170.00 -179.90 178.80 -179.23 . . 0 "[ . 1 . 2]" 50 . 1 31 ALA CA 1 31 ALA C 1 32 PHE N 1 32 PHE CA 170.00 -170.00 -179.92 179.92 -179.68 . . 0 "[ . 1 . 2]" 51 . 1 32 PHE CA 1 32 PHE C 1 33 GLU N 1 33 GLU CA 170.00 -170.00 179.99 179.87 -179.82 . . 0 "[ . 1 . 2]" 52 . 1 33 GLU CA 1 33 GLU C 1 34 GLY N 1 34 GLY CA 170.00 -170.00 179.96 179.85 -179.89 . . 0 "[ . 1 . 2]" 53 . 1 34 GLY CA 1 34 GLY C 1 35 ARG N 1 35 ARG CA 170.00 -170.00 179.89 179.91 179.90 . . 0 "[ . 1 . 2]" 54 . 1 35 ARG CA 1 35 ARG C 1 36 ASN N 1 36 ASN CA 170.00 -170.00 179.61 179.64 179.58 . . 0 "[ . 1 . 2]" 55 . 1 36 ASN CA 1 36 ASN C 1 37 CYS N 1 37 CYS CA 170.00 -170.00 -179.80 -179.96 -179.68 . . 0 "[ . 1 . 2]" 56 . 1 37 CYS CA 1 37 CYS C 1 38 GLU N 1 38 GLU CA 170.00 -170.00 179.85 179.89 179.81 . . 0 "[ . 1 . 2]" 57 . 1 38 GLU CA 1 38 GLU C 1 39 THR N 1 39 THR CA 170.00 -170.00 179.98 179.88 -179.71 . . 0 "[ . 1 . 2]" 58 . 1 39 THR CA 1 39 THR C 1 40 HIS N 1 40 HIS CA 170.00 -170.00 180.00 179.91 -179.93 . . 0 "[ . 1 . 2]" 59 . 1 40 HIS CA 1 40 HIS C 1 41 LYS N 1 41 LYS CA 170.00 -170.00 -179.99 -179.90 -179.96 . . 0 "[ . 1 . 2]" 60 . 1 41 LYS CA 1 41 LYS C 1 42 ASP N 1 42 ASP CA 170.00 -170.00 179.99 -179.99 -180.00 . . 0 "[ . 1 . 2]" 61 . 1 42 ASP CA 1 42 ASP C 1 43 ASP N 1 43 ASP CA 170.00 -170.00 179.98 179.91 -179.96 . . 0 "[ . 1 . 2]" 62 . 1 43 ASP CA 1 43 ASP C 1 44 GLY N 1 44 GLY CA 170.00 -170.00 -179.99 -179.96 -179.98 . . 0 "[ . 1 . 2]" 63 . 1 44 GLY CA 1 44 GLY C 1 45 SER N 1 45 SER CA 170.00 -170.00 180.00 179.94 -179.93 . . 0 "[ . 1 . 2]" 64 . 1 45 SER CA 1 45 SER C 1 46 ALA N 1 46 ALA CA 170.00 -170.00 180.00 179.93 -179.94 . . 0 "[ . 1 . 2]" 65 . 1 35 ARG CD 1 35 ARG NE 1 35 ARG CZ 1 35 ARG NH1 170.00 -170.00 1.09 10.88 -11.05 159.12 5 20 [****+******-********] 66 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG -80.00 -40.00 -59.13 -59.76 -60.59 . . 0 "[ . 1 . 2]" 67 . 1 13 ASN N 1 13 ASN CA 1 13 ASN CB 1 13 ASN CG -80.00 -40.00 -73.59 -80.32 -50.95 0.32 4 0 "[ . 1 . 2]" 68 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG 160.00 -160.00 -171.15 -161.16 -169.54 0.29 4 0 "[ . 1 . 2]" 69 . 1 19 ASP N 1 19 ASP CA 1 19 ASP CB 1 19 ASP CG 40.00 80.00 59.76 58.53 62.99 . . 0 "[ . 1 . 2]" 70 . 1 20 GLN N 1 20 GLN CA 1 20 GLN CB 1 20 GLN CG -80.00 -40.00 -76.54 -80.21 -61.79 0.21 12 0 "[ . 1 . 2]" 71 . 1 26 CYS N 1 26 CYS CA 1 26 CYS CB 1 26 CYS SG -80.00 -40.00 -74.45 -81.13 -65.07 1.13 11 0 "[ . 1 . 2]" 72 . 1 27 PHE N 1 27 PHE CA 1 27 PHE CB 1 27 PHE CG -80.00 -40.00 -77.50 -80.55 -61.35 0.55 14 0 "[ . 1 . 2]" 73 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG -80.00 -40.00 -60.42 -56.33 -62.21 . . 0 "[ . 1 . 2]" 74 . 1 32 PHE N 1 32 PHE CA 1 32 PHE CB 1 32 PHE CG -80.00 -40.00 -75.73 -81.01 -67.16 1.01 4 0 "[ . 1 . 2]" 75 . 1 36 ASN N 1 36 ASN CA 1 36 ASN CB 1 36 ASN CG -80.00 -40.00 -74.68 -80.21 -62.40 0.21 10 0 "[ . 1 . 2]" 76 . 1 37 CYS N 1 37 CYS CA 1 37 CYS CB 1 37 CYS SG -80.00 -40.00 -63.20 -62.74 -72.37 0.10 1 0 "[ . 1 . 2]" 77 . 1 38 GLU N 1 38 GLU CA 1 38 GLU CB 1 38 GLU CG 40.00 80.00 58.62 58.39 58.12 . . 0 "[ . 1 . 2]" 78 . 1 41 LYS N 1 41 LYS CA 1 41 LYS CB 1 41 LYS CG -80.00 -40.00 -75.10 -80.55 -62.03 0.55 9 0 "[ . 1 . 2]" stop_ save_
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