NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481797 | 1hpk | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1hpk save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 66 _TA_constraint_stats_list.Viol_count 22 _TA_constraint_stats_list.Viol_total 234.77 _TA_constraint_stats_list.Viol_max 166.96 _TA_constraint_stats_list.Viol_rms 20.65 _TA_constraint_stats_list.Viol_average_all_restraints 3.56 _TA_constraint_stats_list.Viol_average_violations_only 10.67 _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 32 ARG CA 1 32 ARG C 1 33 PRO N 1 33 PRO CA 175.00 -175.00 -179.93 -179.93 -179.93 . . 0 "[ ]" 2 . 1 36 SER CA 1 36 SER C 1 37 PRO N 1 37 PRO CA 175.00 -175.00 -179.96 -179.96 -179.96 . . 0 "[ ]" 3 . 1 40 HIS CA 1 40 HIS C 1 41 PRO N 1 41 PRO CA 175.00 -175.00 179.94 179.94 179.94 . . 0 "[ ]" 4 . 1 52 ASN CA 1 52 ASN C 1 53 PRO N 1 53 PRO CA 175.00 -175.00 -179.95 -179.95 -179.95 . . 0 "[ ]" 5 . 1 56 ASP CA 1 56 ASP C 1 57 PRO N 1 57 PRO CA 175.00 -175.00 -179.98 -179.98 -179.98 . . 0 "[ ]" 6 . 1 59 GLY CA 1 59 GLY C 1 60 PRO N 1 60 PRO CA 175.00 -175.00 179.82 179.82 179.82 . . 0 "[ ]" 7 . 1 66 ASP CA 1 66 ASP C 1 67 PRO N 1 67 PRO CA 175.00 -175.00 179.93 179.93 179.93 . . 0 "[ ]" 8 . 1 29 SER CA 1 29 SER C 1 30 PRO N 1 30 PRO CA -5.00 5.00 171.96 171.96 171.96 166.96 1 1 [+] 9 . 1 1 CYS C 1 2 LYS N 1 2 LYS CA 1 2 LYS C -180.00 -80.00 -102.25 -102.25 -102.25 . . 0 "[ ]" 10 . 1 2 LYS C 1 3 THR N 1 3 THR CA 1 3 THR C -180.00 -80.00 -78.66 -78.66 -78.66 1.34 1 0 "[ ]" 11 . 1 4 GLY C 1 5 ASN N 1 5 ASN CA 1 5 ASN C -180.00 -80.00 -77.74 -77.74 -77.74 2.26 1 0 "[ ]" 12 . 1 7 LYS C 1 8 ASN N 1 8 ASN CA 1 8 ASN C -180.00 -80.00 -148.28 -148.28 -148.28 . . 0 "[ ]" 13 . 1 9 TYR C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -180.00 -80.00 -142.87 -142.87 -142.87 . . 0 "[ ]" 14 . 1 11 GLY C 1 12 THR N 1 12 THR CA 1 12 THR C -180.00 -80.00 -76.48 -76.48 -76.48 3.52 1 0 "[ ]" 15 . 1 13 MET C 1 14 SER N 1 14 SER CA 1 14 SER C -180.00 -80.00 178.56 178.56 178.56 1.44 1 0 "[ ]" 16 . 1 14 SER C 1 15 LYS N 1 15 LYS CA 1 15 LYS C -180.00 -80.00 -139.24 -139.24 -139.24 . . 0 "[ ]" 17 . 1 14 SER C 1 17 LYS N 1 17 LYS CA 1 17 LYS C -90.00 -30.00 -56.05 -56.05 -56.05 . . 0 "[ ]" 18 . 1 17 LYS C 1 18 ASN N 1 18 ASN CA 1 18 ASN C -180.00 -80.00 -88.88 -88.88 -88.88 . . 0 "[ ]" 19 . 1 17 LYS C 1 21 THR N 1 21 THR CA 1 21 THR C -90.00 -30.00 -71.83 -71.83 -71.83 . . 0 "[ ]" 20 . 1 23 GLN C 1 24 LYS N 1 24 LYS CA 1 24 LYS C -180.00 -80.00 -117.25 -117.25 -117.25 . . 0 "[ ]" 21 . 1 25 TRP C 1 26 SER N 1 26 SER CA 1 26 SER C -180.00 -80.00 -79.34 -79.34 -79.34 0.66 1 0 "[ ]" 22 . 1 28 THR C 1 29 SER N 1 29 SER CA 1 29 SER C -180.00 -80.00 -65.61 -65.61 -65.61 14.39 1 1 [+] 23 . 1 30 PRO C 1 31 HIS N 1 31 HIS CA 1 31 HIS C -180.00 -80.00 176.96 176.96 176.96 3.04 1 0 "[ ]" 24 . 1 33 PRO C 1 34 ARG N 1 34 ARG CA 1 34 ARG C -180.00 -80.00 -121.79 -121.79 -121.79 . . 0 "[ ]" 25 . 1 34 ARG C 1 35 PHE N 1 35 PHE CA 1 35 PHE C -180.00 -80.00 -77.52 -77.52 -77.52 2.48 1 0 "[ ]" 26 . 1 34 ARG C 1 38 ALA N 1 38 ALA CA 1 38 ALA C -90.00 -30.00 -101.32 -101.32 -101.32 11.32 1 1 [+] 27 . 1 38 ALA C 1 39 THR N 1 39 THR CA 1 39 THR C -180.00 -80.00 -78.70 -78.70 -78.70 1.30 1 0 "[ ]" 28 . 1 39 THR C 1 40 HIS N 1 40 HIS CA 1 40 HIS C -180.00 -80.00 -104.81 -104.81 -104.81 . . 0 "[ ]" 29 . 1 42 SER C 1 43 GLU N 1 43 GLU CA 1 43 GLU C -180.00 -80.00 -177.07 -177.07 -177.07 . . 0 "[ ]" 30 . 1 44 GLY C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -180.00 -80.00 -76.22 -76.22 -76.22 3.78 1 0 "[ ]" 31 . 1 45 LEU C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -180.00 -80.00 -79.77 -79.77 -79.77 0.23 1 0 "[ ]" 32 . 1 50 CYS C 1 51 ARG N 1 51 ARG CA 1 51 ARG C -180.00 -80.00 -142.58 -142.58 -142.58 . . 0 "[ ]" 33 . 1 51 ARG C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -180.00 -80.00 -139.24 -139.24 -139.24 . . 0 "[ ]" 34 . 1 53 PRO C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -180.00 -80.00 -105.46 -105.46 -105.46 . . 0 "[ ]" 35 . 1 60 PRO C 1 61 TRP N 1 61 TRP CA 1 61 TRP C -180.00 -80.00 -77.91 -77.91 -77.91 2.09 1 0 "[ ]" 36 . 1 62 CYS C 1 63 TYR N 1 63 TYR CA 1 63 TYR C -180.00 -80.00 -94.89 -94.89 -94.89 . . 0 "[ ]" 37 . 1 65 THR C 1 66 ASP N 1 66 ASP CA 1 66 ASP C -180.00 -80.00 -160.67 -160.67 -160.67 . . 0 "[ ]" 38 . 1 68 GLU C 1 69 LYS N 1 69 LYS CA 1 69 LYS C -180.00 -80.00 -127.36 -127.36 -127.36 . . 0 "[ ]" 39 . 1 69 LYS C 1 70 ARG N 1 70 ARG CA 1 70 ARG C -180.00 -80.00 -76.54 -76.54 -76.54 3.46 1 0 "[ ]" 40 . 1 70 ARG C 1 71 TYR N 1 71 TYR CA 1 71 TYR C -180.00 -80.00 -170.76 -170.76 -170.76 . . 0 "[ ]" 41 . 1 70 ARG C 1 73 TYR N 1 73 TYR CA 1 73 TYR C -90.00 -30.00 -65.11 -65.11 -65.11 . . 0 "[ ]" 42 . 1 73 TYR C 1 74 CYS N 1 74 CYS CA 1 74 CYS C -180.00 -80.00 -116.83 -116.83 -116.83 . . 0 "[ ]" 43 . 1 74 CYS C 1 75 ASP N 1 75 ASP CA 1 75 ASP C -180.00 -80.00 -79.14 -79.14 -79.14 0.86 1 0 "[ ]" 44 . 1 75 ASP C 1 76 ILE N 1 76 ILE CA 1 76 ILE C -180.00 -80.00 -80.14 -80.14 -80.14 . . 0 "[ ]" 45 . 1 75 ASP C 1 77 LEU N 1 77 LEU CA 1 77 LEU C -90.00 -30.00 -93.84 -93.84 -93.84 3.84 1 0 "[ ]" 46 . 1 51 ARG N 1 51 ARG CA 1 51 ARG CB 1 51 ARG CG 165.00 -45.00 -80.43 -80.43 -80.43 . . 0 "[ ]" 47 . 1 22 CYS N 1 22 CYS CA 1 22 CYS CB 1 22 CYS SG 165.00 -45.00 -96.67 -96.67 -96.67 . . 0 "[ ]" 48 . 1 31 HIS N 1 31 HIS CA 1 31 HIS CB 1 31 HIS CG 165.00 -45.00 -162.75 -162.75 -162.75 . . 0 "[ ]" 49 . 1 78 GLU N 1 78 GLU CA 1 78 GLU CB 1 78 GLU CG 165.00 -45.00 -137.64 -137.64 -137.64 . . 0 "[ ]" 50 . 1 40 HIS N 1 40 HIS CA 1 40 HIS CB 1 40 HIS CG 165.00 -45.00 -71.89 -71.89 -71.89 . . 0 "[ ]" 51 . 1 50 CYS N 1 50 CYS CA 1 50 CYS CB 1 50 CYS SG 165.00 -45.00 -44.21 -44.21 -44.21 0.79 1 0 "[ ]" 52 . 1 25 TRP N 1 25 TRP CA 1 25 TRP CB 1 25 TRP CG 165.00 -45.00 -50.65 -50.65 -50.65 . . 0 "[ ]" 53 . 1 56 ASP N 1 56 ASP CA 1 56 ASP CB 1 56 ASP CG 165.00 -45.00 -98.72 -98.72 -98.72 . . 0 "[ ]" 54 . 1 73 TYR N 1 73 TYR CA 1 73 TYR CB 1 73 TYR CG 165.00 -45.00 -47.44 -47.44 -47.44 . . 0 "[ ]" 55 . 1 74 CYS N 1 74 CYS CA 1 74 CYS CB 1 74 CYS SG 165.00 -45.00 -131.49 -131.49 -131.49 . . 0 "[ ]" 56 . 1 63 TYR N 1 63 TYR CA 1 63 TYR CB 1 63 TYR CG 165.00 -45.00 -87.81 -87.81 -87.81 . . 0 "[ ]" 57 . 1 49 TYR N 1 49 TYR CA 1 49 TYR CB 1 49 TYR CG 165.00 -45.00 -113.68 -113.68 -113.68 . . 0 "[ ]" 58 . 1 35 PHE N 1 35 PHE CA 1 35 PHE CB 1 35 PHE CG 165.00 -45.00 -156.89 -156.89 -156.89 . . 0 "[ ]" 59 . 1 79 CYS N 1 79 CYS CA 1 79 CYS CB 1 79 CYS SG 165.00 -45.00 -41.33 -41.33 -41.33 3.67 1 0 "[ ]" 60 . 1 2 LYS N 1 2 LYS CA 1 2 LYS CB 1 2 LYS CG -60.00 180.00 41.83 41.83 41.83 . . 0 "[ ]" 61 . 1 52 ASN N 1 52 ASN CA 1 52 ASN CB 1 52 ASN CG -120.00 0.00 -121.17 -121.17 -121.17 1.17 1 0 "[ ]" 62 . 1 14 SER N 1 14 SER CA 1 14 SER CB 1 14 SER OG 0.00 120.00 40.31 40.31 40.31 . . 0 "[ ]" 63 . 1 66 ASP N 1 66 ASP CA 1 66 ASP CB 1 66 ASP CG 120.00 -120.00 -114.80 -114.80 -114.80 5.20 1 1 [+] 64 . 1 20 ILE N 1 20 ILE CA 1 20 ILE CB 1 20 ILE CG1 -120.00 0.00 -84.35 -84.35 -84.35 . . 0 "[ ]" 65 . 1 55 ASN N 1 55 ASN CA 1 55 ASN CB 1 55 ASN CG 120.00 -120.00 -167.52 -167.52 -167.52 . . 0 "[ ]" 66 . 1 18 ASN N 1 18 ASN CA 1 18 ASN CB 1 18 ASN CG -120.00 0.00 -120.99 -120.99 -120.99 0.99 1 0 "[ ]" stop_ save_
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