NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
376822 | 1ftt | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ftt save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 100 _TA_constraint_stats_list.Viol_count 97 _TA_constraint_stats_list.Viol_total 17968.97 _TA_constraint_stats_list.Viol_max 46.24 _TA_constraint_stats_list.Viol_rms 3.09 _TA_constraint_stats_list.Viol_average_all_restraints 0.45 _TA_constraint_stats_list.Viol_average_violations_only 9.26 _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 PHI 1 10 SER C 1 11 GLN N 1 11 GLN CA 1 11 GLN C -90.00 -30.00 -57.43 -64.52 -51.93 . . 0 "[ . 1 . 2]" 2 PSI 1 11 GLN N 1 11 GLN CA 1 11 GLN C 1 12 ALA N -70.00 -10.00 -48.02 -49.39 -50.29 . . 0 "[ . 1 . 2]" 3 PHI 1 11 GLN C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -90.00 -30.00 -60.12 -59.90 -60.23 . . 0 "[ . 1 . 2]" 4 PSI 1 12 ALA N 1 12 ALA CA 1 12 ALA C 1 13 GLN N -70.00 -10.00 -48.29 -47.05 -47.68 . . 0 "[ . 1 . 2]" 5 PHI 1 12 ALA C 1 13 GLN N 1 13 GLN CA 1 13 GLN C -90.00 -30.00 -58.73 -57.33 -58.72 . . 0 "[ . 1 . 2]" 6 PSI 1 13 GLN N 1 13 GLN CA 1 13 GLN C 1 14 VAL N -70.00 -10.00 -55.46 -61.56 -48.54 . . 0 "[ . 1 . 2]" 7 PHI 1 13 GLN C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -90.00 -30.00 -64.17 -70.90 -58.71 . . 0 "[ . 1 . 2]" 8 PSI 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 TYR N -70.00 -10.00 -37.97 -36.08 -36.62 . . 0 "[ . 1 . 2]" 9 PHI 1 14 VAL C 1 15 TYR N 1 15 TYR CA 1 15 TYR C -90.00 -30.00 -52.89 -53.97 -54.29 . . 0 "[ . 1 . 2]" 10 PSI 1 15 TYR N 1 15 TYR CA 1 15 TYR C 1 16 GLU N -70.00 -10.00 -51.74 -54.27 -54.47 . . 0 "[ . 1 . 2]" 11 PHI 1 15 TYR C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -90.00 -30.00 -61.63 -62.56 -63.54 . . 0 "[ . 1 . 2]" 12 PSI 1 16 GLU N 1 16 GLU CA 1 16 GLU C 1 17 LEU N -70.00 -10.00 -43.94 -53.59 -34.63 . . 0 "[ . 1 . 2]" 13 PHI 1 16 GLU C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -90.00 -30.00 -61.95 -61.09 -61.98 . . 0 "[ . 1 . 2]" 14 PSI 1 17 LEU N 1 17 LEU CA 1 17 LEU C 1 18 GLU N -70.00 -10.00 -50.78 -60.47 -41.83 . . 0 "[ . 1 . 2]" 15 PHI 1 17 LEU C 1 18 GLU N 1 18 GLU CA 1 18 GLU C -90.00 -30.00 -58.85 -67.55 -51.14 . . 0 "[ . 1 . 2]" 16 PSI 1 18 GLU N 1 18 GLU CA 1 18 GLU C 1 19 ARG N -70.00 -10.00 -47.18 -48.23 -49.11 . . 0 "[ . 1 . 2]" 17 PHI 1 18 GLU C 1 19 ARG N 1 19 ARG CA 1 19 ARG C -90.00 -30.00 -53.54 -51.13 -51.56 . . 0 "[ . 1 . 2]" 18 PSI 1 19 ARG N 1 19 ARG CA 1 19 ARG C 1 20 ARG N -70.00 -10.00 -45.57 -46.29 -46.60 . . 0 "[ . 1 . 2]" 19 PHI 1 19 ARG C 1 20 ARG N 1 20 ARG CA 1 20 ARG C -90.00 -30.00 -65.64 -78.48 -54.83 . . 0 "[ . 1 . 2]" 20 PSI 1 20 ARG N 1 20 ARG CA 1 20 ARG C 1 21 PHE N -70.00 -10.00 -49.21 -60.11 -37.79 . . 0 "[ . 1 . 2]" 21 PHI 1 20 ARG C 1 21 PHE N 1 21 PHE CA 1 21 PHE C -90.00 -30.00 -54.09 -62.28 -44.50 . . 0 "[ . 1 . 2]" 22 PSI 1 21 PHE N 1 21 PHE CA 1 21 PHE C 1 22 LYS N -70.00 -10.00 -41.70 -35.62 -37.86 . . 0 "[ . 1 . 2]" 23 PHI 1 21 PHE C 1 22 LYS N 1 22 LYS CA 1 22 LYS C -90.00 -30.00 -66.03 -54.90 -58.56 . . 0 "[ . 1 . 2]" 24 PSI 1 22 LYS N 1 22 LYS CA 1 22 LYS C 1 23 GLN N -70.00 -10.00 -28.66 -45.78 -47.78 43.63 13 4 "[ -* 1 +*. 2]" 25 PHI 1 22 LYS C 1 23 GLN N 1 23 GLN CA 1 23 GLN C -100.00 -40.00 -90.77 -146.24 -60.75 46.24 13 5 "[ **- 1 +*. 2]" 26 PSI 1 23 GLN N 1 23 GLN CA 1 23 GLN C 1 24 GLN N -70.00 -10.00 -59.20 -76.02 -13.39 6.02 14 1 "[ . 1 +. 2]" 27 PHI 1 28 SER C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -90.00 -30.00 -49.77 -49.32 -49.84 . . 0 "[ . 1 . 2]" 28 PSI 1 29 ALA N 1 29 ALA CA 1 29 ALA C 1 30 PRO N -70.00 -10.00 -50.61 -56.34 -42.34 . . 0 "[ . 1 . 2]" 29 PSI 1 30 PRO N 1 30 PRO CA 1 30 PRO C 1 31 GLU N -70.00 -10.00 -42.86 -47.73 -35.50 . . 0 "[ . 1 . 2]" 30 PHI 1 30 PRO C 1 31 GLU N 1 31 GLU CA 1 31 GLU C -90.00 -10.00 -61.63 -65.39 -67.93 . . 0 "[ . 1 . 2]" 31 PSI 1 31 GLU N 1 31 GLU CA 1 31 GLU C 1 32 ARG N -70.00 -10.00 -38.57 -50.14 -29.03 . . 0 "[ . 1 . 2]" 32 PHI 1 31 GLU C 1 32 ARG N 1 32 ARG CA 1 32 ARG C -90.00 -30.00 -65.03 -79.76 -56.23 . . 0 "[ . 1 . 2]" 33 PSI 1 32 ARG N 1 32 ARG CA 1 32 ARG C 1 33 GLU N -70.00 -10.00 -37.84 -49.43 -25.83 . . 0 "[ . 1 . 2]" 34 PHI 1 32 ARG C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -90.00 -30.00 -68.13 -69.17 -70.28 . . 0 "[ . 1 . 2]" 35 PSI 1 33 GLU N 1 33 GLU CA 1 33 GLU C 1 34 HIS N -70.00 -10.00 -43.77 -54.46 -35.61 . . 0 "[ . 1 . 2]" 36 PHI 1 33 GLU C 1 34 HIS N 1 34 HIS CA 1 34 HIS C -90.00 -30.00 -57.60 -56.71 -57.89 . . 0 "[ . 1 . 2]" 37 PSI 1 34 HIS N 1 34 HIS CA 1 34 HIS C 1 35 LEU N -70.00 -10.00 -49.36 -53.45 -34.79 . . 0 "[ . 1 . 2]" 38 PHI 1 34 HIS C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -90.00 -30.00 -58.38 -57.33 -58.04 . . 0 "[ . 1 . 2]" 39 PSI 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 ALA N -70.00 -10.00 -51.19 -56.55 -46.89 . . 0 "[ . 1 . 2]" 40 PHI 1 35 LEU C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -90.00 -30.00 -54.32 -63.06 -47.75 . . 0 "[ . 1 . 2]" 41 PSI 1 36 ALA N 1 36 ALA CA 1 36 ALA C 1 37 SER N -70.00 -10.00 -42.08 -30.88 -36.62 . . 0 "[ . 1 . 2]" 42 PHI 1 36 ALA C 1 37 SER N 1 37 SER CA 1 37 SER C -90.00 -30.00 -65.67 -74.35 -54.52 . . 0 "[ . 1 . 2]" 43 PSI 1 37 SER N 1 37 SER CA 1 37 SER C 1 38 MET N -100.00 20.00 -51.65 -55.64 -40.01 . . 0 "[ . 1 . 2]" 44 PHI 1 37 SER C 1 38 MET N 1 38 MET CA 1 38 MET C -90.00 -30.00 -64.20 -77.74 -54.97 . . 0 "[ . 1 . 2]" 45 PSI 1 38 MET N 1 38 MET CA 1 38 MET C 1 39 ILE N -70.00 -10.00 -59.45 -60.29 -61.02 . . 0 "[ . 1 . 2]" 46 PHI 1 38 MET C 1 39 ILE N 1 39 ILE CA 1 39 ILE C -150.00 -90.00 -68.83 -72.31 -72.68 27.20 9 20 [********+**-********] 47 PSI 1 45 GLN N 1 45 GLN CA 1 45 GLN C 1 46 VAL N -70.00 -10.00 -41.97 -43.18 -44.40 . . 0 "[ . 1 . 2]" 48 PHI 1 45 GLN C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -90.00 -30.00 -49.61 -49.24 -49.96 . . 0 "[ . 1 . 2]" 49 PSI 1 46 VAL N 1 46 VAL CA 1 46 VAL C 1 47 LYS N -70.00 -10.00 -61.91 -66.43 -56.38 . . 0 "[ . 1 . 2]" 50 PHI 1 46 VAL C 1 47 LYS N 1 47 LYS CA 1 47 LYS C -90.00 -30.00 -54.74 -65.33 -43.85 . . 0 "[ . 1 . 2]" 51 PSI 1 47 LYS N 1 47 LYS CA 1 47 LYS C 1 48 ILE N -70.00 -10.00 -40.81 -38.38 -39.89 . . 0 "[ . 1 . 2]" 52 PHI 1 47 LYS C 1 48 ILE N 1 48 ILE CA 1 48 ILE C -90.00 -30.00 -60.98 -65.56 -53.65 . . 0 "[ . 1 . 2]" 53 PSI 1 48 ILE N 1 48 ILE CA 1 48 ILE C 1 49 TRP N -70.00 -10.00 -50.87 -56.24 -43.50 . . 0 "[ . 1 . 2]" 54 PHI 1 48 ILE C 1 49 TRP N 1 49 TRP CA 1 49 TRP C -90.00 -30.00 -53.92 -53.56 -54.73 . . 0 "[ . 1 . 2]" 55 PSI 1 49 TRP N 1 49 TRP CA 1 49 TRP C 1 50 PHE N -70.00 -10.00 -47.01 -50.98 -43.32 . . 0 "[ . 1 . 2]" 56 PHI 1 49 TRP C 1 50 PHE N 1 50 PHE CA 1 50 PHE C -90.00 -30.00 -60.44 -62.60 -65.35 . . 0 "[ . 1 . 2]" 57 PSI 1 50 PHE N 1 50 PHE CA 1 50 PHE C 1 51 GLN N -70.00 -10.00 -47.38 -60.27 -30.11 . . 0 "[ . 1 . 2]" 58 PHI 1 50 PHE C 1 51 GLN N 1 51 GLN CA 1 51 GLN C -90.00 -30.00 -54.71 -59.62 -65.64 . . 0 "[ . 1 . 2]" 59 PSI 1 51 GLN N 1 51 GLN CA 1 51 GLN C 1 52 ASN N -70.00 -10.00 -49.10 -48.23 -48.75 . . 0 "[ . 1 . 2]" 60 PHI 1 51 GLN C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -90.00 -30.00 -62.63 -68.72 -58.33 . . 0 "[ . 1 . 2]" 61 PSI 1 52 ASN N 1 52 ASN CA 1 52 ASN C 1 53 HIS N -70.00 -10.00 -41.11 -45.76 -36.94 . . 0 "[ . 1 . 2]" 62 PHI 1 52 ASN C 1 53 HIS N 1 53 HIS CA 1 53 HIS C -90.00 -30.00 -70.30 -68.79 -69.51 . . 0 "[ . 1 . 2]" 63 PSI 1 53 HIS N 1 53 HIS CA 1 53 HIS C 1 54 ARG N -70.00 -10.00 -43.71 -53.32 -37.72 . . 0 "[ . 1 . 2]" 64 PHI 1 53 HIS C 1 54 ARG N 1 54 ARG CA 1 54 ARG C -90.00 -30.00 -59.90 -62.92 -67.19 . . 0 "[ . 1 . 2]" 65 PSI 1 54 ARG N 1 54 ARG CA 1 54 ARG C 1 55 TYR N -70.00 -10.00 -40.84 -51.28 -23.14 . . 0 "[ . 1 . 2]" 66 PHI 1 54 ARG C 1 55 TYR N 1 55 TYR CA 1 55 TYR C -90.00 -30.00 -61.27 -58.56 -59.71 . . 0 "[ . 1 . 2]" 67 PSI 1 55 TYR N 1 55 TYR CA 1 55 TYR C 1 56 LYS N -70.00 -10.00 -49.24 -60.08 -36.73 . . 0 "[ . 1 . 2]" 68 PHI 1 55 TYR C 1 56 LYS N 1 56 LYS CA 1 56 LYS C -90.00 -30.00 -57.50 -67.71 -50.33 . . 0 "[ . 1 . 2]" 69 PSI 1 56 LYS N 1 56 LYS CA 1 56 LYS C 1 57 MET N -70.00 -10.00 -50.09 -60.19 -35.04 . . 0 "[ . 1 . 2]" 70 CHI1 1 7 VAL N 1 7 VAL CA 1 7 VAL CB 1 7 VAL CG1 150.00 -150.00 177.88 178.67 177.78 . . 0 "[ . 1 . 2]" 71 CHI1 1 9 PHE N 1 9 PHE CA 1 9 PHE CB 1 9 PHE CG -90.00 -30.00 -59.24 -75.91 -42.91 . . 0 "[ . 1 . 2]" 72 CHI1 1 10 SER N 1 10 SER CA 1 10 SER CB 1 10 SER OG 30.00 90.00 71.23 63.65 79.84 . . 0 "[ . 1 . 2]" 73 CHI1 1 11 GLN N 1 11 GLN CA 1 11 GLN CB 1 11 GLN CG -90.00 -30.00 -72.86 -83.48 -60.58 . . 0 "[ . 1 . 2]" 74 CHI1 1 13 GLN N 1 13 GLN CA 1 13 GLN CB 1 13 GLN CG -90.00 -30.00 -70.68 -78.47 -59.16 . . 0 "[ . 1 . 2]" 75 CHI1 1 14 VAL N 1 14 VAL CA 1 14 VAL CB 1 14 VAL CG1 150.00 -150.00 177.13 176.44 175.83 . . 0 "[ . 1 . 2]" 76 CHI1 1 15 TYR N 1 15 TYR CA 1 15 TYR CB 1 15 TYR CG 150.00 -150.00 169.31 155.57 177.95 . . 0 "[ . 1 . 2]" 77 CHI1 1 17 LEU N 1 17 LEU CA 1 17 LEU CB 1 17 LEU CG -90.00 -30.00 -69.65 -67.91 -68.89 . . 0 "[ . 1 . 2]" 78 CHI1 1 18 GLU N 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG -90.00 -30.00 -77.18 -72.31 -73.04 3.98 8 0 "[ . 1 . 2]" 79 CHI1 1 19 ARG N 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 150.00 -150.00 -176.83 177.81 176.35 . . 0 "[ . 1 . 2]" 80 CHI1 1 20 ARG N 1 20 ARG CA 1 20 ARG CB 1 20 ARG CG 150.00 -150.00 -170.08 175.75 -141.47 8.53 18 3 "[ . 1 . -+ *]" 81 CHI1 1 26 TYR N 1 26 TYR CA 1 26 TYR CB 1 26 TYR CG -90.00 -30.00 -70.44 -94.64 -38.47 4.64 3 0 "[ . 1 . 2]" 82 CHI1 1 27 LEU N 1 27 LEU CA 1 27 LEU CB 1 27 LEU CG -90.00 -30.00 -68.52 -79.51 -59.57 . . 0 "[ . 1 . 2]" 83 CHI1 1 28 SER N 1 28 SER CA 1 28 SER CB 1 28 SER OG 30.00 90.00 55.89 49.99 62.07 . . 0 "[ . 1 . 2]" 84 CHI1 1 35 LEU N 1 35 LEU CA 1 35 LEU CB 1 35 LEU CG -90.00 -150.00 -179.13 172.94 171.09 6.90 12 2 "[ . - 1 + . 2]" 85 CHI1 1 37 SER N 1 37 SER CA 1 37 SER CB 1 37 SER OG 150.00 -150.00 -176.19 -177.71 -178.10 . . 0 "[ . 1 . 2]" 86 CHI1 1 39 ILE N 1 39 ILE CA 1 39 ILE CB 1 39 ILE CG1 30.00 90.00 78.40 86.06 82.26 2.20 12 0 "[ . 1 . 2]" 87 CHI1 1 40 HIS N 1 40 HIS CA 1 40 HIS CB 1 40 HIS CG -90.00 -30.00 -65.35 -90.76 -54.72 0.76 8 0 "[ . 1 . 2]" 88 CHI1 1 41 LEU N 1 41 LEU CA 1 41 LEU CB 1 41 LEU CG -90.00 -30.00 -82.39 -77.10 -77.88 6.67 4 2 "[ +. 1 - . 2]" 89 CHI1 1 44 THR N 1 44 THR CA 1 44 THR CB 1 44 THR OG1 -90.00 -30.00 -52.19 -50.42 -50.52 . . 0 "[ . 1 . 2]" 90 CHI1 1 46 VAL N 1 46 VAL CA 1 46 VAL CB 1 46 VAL CG1 150.00 -150.00 169.29 170.76 169.20 . . 0 "[ . 1 . 2]" 91 CHI1 1 47 LYS N 1 47 LYS CA 1 47 LYS CB 1 47 LYS CG 150.00 -150.00 -171.48 -169.57 -173.02 . . 0 "[ . 1 . 2]" 92 CHI1 1 48 ILE N 1 48 ILE CA 1 48 ILE CB 1 48 ILE CG1 -90.00 -30.00 -70.81 -73.10 -73.56 . . 0 "[ . 1 . 2]" 93 CHI1 1 49 TRP N 1 49 TRP CA 1 49 TRP CB 1 49 TRP CG 150.00 -150.00 179.58 176.01 -174.77 . . 0 "[ . 1 . 2]" 94 CHI1 1 50 PHE N 1 50 PHE CA 1 50 PHE CB 1 50 PHE CG -90.00 -30.00 -93.46 -95.70 -89.10 5.70 16 3 "[ .* - 1 .+ 2]" 95 CHI1 1 51 GLN N 1 51 GLN CA 1 51 GLN CB 1 51 GLN CG 150.00 -150.00 -149.56 177.54 -146.64 3.36 3 0 "[ . 1 . 2]" 96 CHI1 1 52 ASN N 1 52 ASN CA 1 52 ASN CB 1 52 ASN CG -90.00 -30.00 -63.69 -63.58 -64.61 . . 0 "[ . 1 . 2]" 97 CHI1 1 53 HIS N 1 53 HIS CA 1 53 HIS CB 1 53 HIS CG -90.00 -30.00 -77.61 -74.10 -74.78 1.46 19 0 "[ . 1 . 2]" 98 CHI1 1 55 TYR N 1 55 TYR CA 1 55 TYR CB 1 55 TYR CG 150.00 -150.00 179.64 169.93 -153.06 . . 0 "[ . 1 . 2]" 99 CHI1 1 56 LYS N 1 56 LYS CA 1 56 LYS CB 1 56 LYS CG 150.00 -150.00 -170.79 -164.21 -168.57 0.77 17 0 "[ . 1 . 2]" 100 CHI1 1 63 ASP N 1 63 ASP CA 1 63 ASP CB 1 63 ASP CG -90.00 -30.00 -63.10 -59.67 -61.56 0.20 5 0 "[ . 1 . 2]" stop_ save_
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