NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
423763 | 2few | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2few save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 54 _TA_constraint_stats_list.Viol_count 1 _TA_constraint_stats_list.Viol_total 1.19 _TA_constraint_stats_list.Viol_max 1.19 _TA_constraint_stats_list.Viol_rms 0.16 _TA_constraint_stats_list.Viol_average_all_restraints 0.02 _TA_constraint_stats_list.Viol_average_violations_only 1.19 _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 49 ARG N 1 49 ARG CA 1 49 ARG CB 1 49 ARG CG 160.00 -160.00 165.88 165.88 165.88 . . 0 "[ ]" 2 . 1 49 ARG CA 1 49 ARG CB 1 49 ARG CG 1 49 ARG CD 40.00 80.00 60.89 60.89 60.89 . . 0 "[ ]" 3 . 1 49 ARG CB 1 49 ARG CG 1 49 ARG CD 1 49 ARG NE 160.00 -160.00 178.34 178.34 178.34 . . 0 "[ ]" 4 . 1 49 ARG CG 1 49 ARG CD 1 49 ARG NE 1 49 ARG CZ 65.00 115.00 94.43 94.43 94.43 . . 0 "[ ]" 5 . 1 52 LEU N 1 52 LEU CA 1 52 LEU CB 1 52 LEU CG -80.00 -40.00 -69.90 -69.90 -69.90 . . 0 "[ ]" 6 . 1 52 LEU CA 1 52 LEU CB 1 52 LEU CG 1 52 LEU CD1 160.00 -160.00 170.90 170.90 170.90 . . 0 "[ ]" 7 . 1 53 THR N 1 53 THR CA 1 53 THR CB 1 53 THR OG1 -80.00 -40.00 -68.02 -68.02 -68.02 . . 0 "[ ]" 8 . 1 56 TYR N 1 56 TYR CA 1 56 TYR CB 1 56 TYR CG 160.00 -160.00 -171.38 -171.38 -171.38 . . 0 "[ ]" 9 . 1 56 TYR CA 1 56 TYR CB 1 56 TYR CG 1 56 TYR CD1 50.00 130.00 58.70 58.70 58.70 . . 0 "[ ]" 10 . 1 57 LEU N 1 57 LEU CA 1 57 LEU CB 1 57 LEU CG -80.00 -40.00 -68.32 -68.32 -68.32 . . 0 "[ ]" 11 . 1 57 LEU CA 1 57 LEU CB 1 57 LEU CG 1 57 LEU CD1 160.00 -160.00 -170.12 -170.12 -170.12 . . 0 "[ ]" 12 . 1 59 GLU N 1 59 GLU CA 1 59 GLU CB 1 59 GLU CG -80.00 -40.00 -70.38 -70.38 -70.38 . . 0 "[ ]" 13 . 1 59 GLU CB 1 59 GLU CG 1 59 GLU CD 1 59 GLU OE1 -90.00 90.00 6.19 6.19 6.19 . . 0 "[ ]" 14 . 1 61 ILE N 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 -80.00 -40.00 -60.55 -60.55 -60.55 . . 0 "[ ]" 15 . 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 1 61 ILE CD1 160.00 -160.00 169.54 169.54 169.54 . . 0 "[ ]" 16 . 1 63 VAL N 1 63 VAL CA 1 63 VAL CB 1 63 VAL CG1 -80.00 -40.00 -57.01 -57.01 -57.01 . . 0 "[ ]" 17 . 1 65 GLN N 1 65 GLN CA 1 65 GLN CB 1 65 GLN CG 40.00 80.00 77.14 77.14 77.14 . . 0 "[ ]" 18 . 1 65 GLN CA 1 65 GLN CB 1 65 GLN CG 1 65 GLN CD -90.00 -50.00 -67.17 -67.17 -67.17 . . 0 "[ ]" 19 . 1 65 GLN CB 1 65 GLN CG 1 65 GLN CD 1 65 GLN OE1 -65.00 5.00 -10.96 -10.96 -10.96 . . 0 "[ ]" 20 . 1 67 THR N 1 67 THR CA 1 67 THR CB 1 67 THR OG1 40.00 80.00 62.94 62.94 62.94 . . 0 "[ ]" 21 . 1 68 VAL N 1 68 VAL CA 1 68 VAL CB 1 68 VAL CG1 40.00 80.00 60.00 60.00 60.00 . . 0 "[ ]" 22 . 1 92 GLU N 1 92 GLU CA 1 92 GLU CB 1 92 GLU CG -80.00 -40.00 -64.42 -64.42 -64.42 . . 0 "[ ]" 23 . 1 93 GLU N 1 93 GLU CA 1 93 GLU CB 1 93 GLU CG -80.00 -40.00 -66.05 -66.05 -66.05 . . 0 "[ ]" 24 . 1 104 ILE N 1 104 ILE CA 1 104 ILE CB 1 104 ILE CG1 40.00 80.00 65.44 65.44 65.44 . . 0 "[ ]" 25 . 1 104 ILE CA 1 104 ILE CB 1 104 ILE CG1 1 104 ILE CD1 150.00 -150.00 176.31 176.31 176.31 . . 0 "[ ]" 26 . 1 109 ASN N 1 109 ASN CA 1 109 ASN CB 1 109 ASN CG -80.00 -40.00 -68.77 -68.77 -68.77 . . 0 "[ ]" 27 . 1 111 HIS N 1 111 HIS CA 1 111 HIS CB 1 111 HIS CG -80.00 -40.00 -62.34 -62.34 -62.34 . . 0 "[ ]" 28 . 1 111 HIS CA 1 111 HIS CB 1 111 HIS CG 1 111 HIS ND1 -110.00 -50.00 -90.26 -90.26 -90.26 . . 0 "[ ]" 29 . 1 112 ILE N 1 112 ILE CA 1 112 ILE CB 1 112 ILE CG1 -80.00 -40.00 -53.89 -53.89 -53.89 . . 0 "[ ]" 30 . 1 112 ILE CA 1 112 ILE CB 1 112 ILE CG1 1 112 ILE CD1 -80.00 -40.00 -65.63 -65.63 -65.63 . . 0 "[ ]" 31 . 1 115 ILE N 1 115 ILE CA 1 115 ILE CB 1 115 ILE CG1 -80.00 -40.00 -67.84 -67.84 -67.84 . . 0 "[ ]" 32 . 1 115 ILE CA 1 115 ILE CB 1 115 ILE CG1 1 115 ILE CD1 160.00 -160.00 171.19 171.19 171.19 . . 0 "[ ]" 33 . 1 116 THR N 1 116 THR CA 1 116 THR CB 1 116 THR OG1 -80.00 -40.00 -60.02 -60.02 -60.02 . . 0 "[ ]" 34 . 1 119 THR N 1 119 THR CA 1 119 THR CB 1 119 THR OG1 40.00 80.00 53.60 53.60 53.60 . . 0 "[ ]" 35 . 1 120 ASN N 1 120 ASN CA 1 120 ASN CB 1 120 ASN CG -80.00 -40.00 -71.50 -71.50 -71.50 . . 0 "[ ]" 36 . 1 123 ASP N 1 123 ASP CA 1 123 ASP CB 1 123 ASP CG 40.00 80.00 56.23 56.23 56.23 . . 0 "[ ]" 37 . 2 11 ASP CA 2 11 ASP CB 2 11 ASP CG 2 11 ASP OD1 -90.00 90.00 -20.70 -20.70 -20.70 . . 0 "[ ]" 38 . 2 14 MET N 2 14 MET CA 2 14 MET CB 2 14 MET CG -80.00 -40.00 -71.32 -71.32 -71.32 . . 0 "[ ]" 39 . 2 14 MET CA 2 14 MET CB 2 14 MET CG 2 14 MET SD 160.00 -160.00 -177.39 -177.39 -177.39 . . 0 "[ ]" 40 . 2 16 SER N 2 16 SER CA 2 16 SER CB 2 16 SER OG 40.00 80.00 58.86 58.86 58.86 . . 0 "[ ]" 41 . 2 17 SER N 2 17 SER CA 2 17 SER CB 2 17 SER OG 40.00 80.00 59.02 59.02 59.02 . . 0 "[ ]" 42 . 2 19 MET N 2 19 MET CA 2 19 MET CB 2 19 MET CG 160.00 -160.00 174.76 174.76 174.76 . . 0 "[ ]" 43 . 2 19 MET CA 2 19 MET CB 2 19 MET CG 2 19 MET SD 40.00 80.00 58.71 58.71 58.71 . . 0 "[ ]" 44 . 2 19 MET CB 2 19 MET CG 2 19 MET SD 2 19 MET CE 50.00 90.00 76.50 76.50 76.50 . . 0 "[ ]" 45 . 2 23 VAL N 2 23 VAL CA 2 23 VAL CB 2 23 VAL CG1 160.00 -160.00 168.72 168.72 168.72 . . 0 "[ ]" 46 . 2 25 ARG N 2 25 ARG CA 2 25 ARG CB 2 25 ARG CG 160.00 -160.00 -175.45 -175.45 -175.45 . . 0 "[ ]" 47 . 2 25 ARG CA 2 25 ARG CB 2 25 ARG CG 2 25 ARG CD 160.00 -160.00 -158.81 -158.81 -158.81 1.19 1 0 "[ ]" 48 . 2 26 LYS N 2 26 LYS CA 2 26 LYS CB 2 26 LYS CG -80.00 -40.00 -59.11 -59.11 -59.11 . . 0 "[ ]" 49 . 2 59 LEU N 2 59 LEU CA 2 59 LEU CB 2 59 LEU CG -80.00 -40.00 -53.61 -53.61 -53.61 . . 0 "[ ]" 50 . 2 59 LEU CA 2 59 LEU CB 2 59 LEU CG 2 59 LEU CD1 160.00 -160.00 167.01 167.01 167.01 . . 0 "[ ]" 51 . 2 78 PHE N 2 78 PHE CA 2 78 PHE CB 2 78 PHE CG -80.00 -40.00 -65.00 -65.00 -65.00 . . 0 "[ ]" 52 . 2 78 PHE CA 2 78 PHE CB 2 78 PHE CG 2 78 PHE CD1 -80.00 -40.00 -54.91 -54.91 -54.91 . . 0 "[ ]" 53 . 2 79 LEU N 2 79 LEU CA 2 79 LEU CB 2 79 LEU CG 150.00 -150.00 -157.81 -157.81 -157.81 . . 0 "[ ]" 54 . 2 79 LEU CA 2 79 LEU CB 2 79 LEU CG 2 79 LEU CD1 40.00 80.00 64.82 64.82 64.82 . . 0 "[ ]" stop_ save_
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