NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
481147 | 1azh | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1azh save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 32 _TA_constraint_stats_list.Viol_count 252 _TA_constraint_stats_list.Viol_total 187772.97 _TA_constraint_stats_list.Viol_max 151.55 _TA_constraint_stats_list.Viol_rms 39.97 _TA_constraint_stats_list.Viol_average_all_restraints 29.94 _TA_constraint_stats_list.Viol_average_violations_only 53.22 _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 1 THR C 1 2 GLN N 1 2 GLN CA 1 2 GLN C -117.00 -57.00 -95.51 -163.14 -48.02 46.14 14 4 "[ - .** 1 +]" 2 . 1 3 SER C 1 4 HIS N 1 4 HIS CA 1 4 HIS C -151.00 -91.00 -106.58 -165.46 -63.64 27.36 5 7 "[** +** * -]" 3 . 1 4 HIS C 1 5 ALA N 1 5 ALA CA 1 5 ALA C -113.00 -53.00 -83.30 -135.39 -48.53 22.39 4 4 "[ +. * 1-* ]" 4 . 1 6 GLY C 1 7 GLN N 1 7 GLN CA 1 7 GLN C -117.00 -57.00 -58.54 22.10 -46.44 79.10 2 2 "[ + . 1 - ]" 5 . 1 7 GLN C 1 8 CYS N 1 8 CYS CA 1 8 CYS C -150.00 -90.00 -49.54 -62.78 -80.42 62.42 12 14 [-**********+**] 6 . 1 10 GLY C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -111.00 -51.00 -81.40 -133.10 -41.16 22.10 5 6 "[ * +- * 1* * ]" 7 . 1 12 GLY C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -117.00 -57.00 -123.90 -168.28 -62.51 51.28 9 9 "[ * *.- *+*** *]" 8 . 1 13 TYR C 1 14 SER N 1 14 SER CA 1 14 SER C -150.00 -90.00 -135.16 179.15 -87.26 30.85 2 5 "[*+ *. * - ]" 9 . 1 16 PRO C 1 17 THR N 1 17 THR CA 1 17 THR C -150.00 -90.00 -109.22 169.47 -67.13 40.53 7 9 "[* * * + **- **]" 10 . 1 17 THR C 1 18 VAL N 1 18 VAL CA 1 18 VAL C -118.00 -58.00 -93.85 -132.26 -75.44 14.26 12 1 "[ . 1 + ]" 11 . 1 19 CYS C 1 20 ALA N 1 20 ALA CA 1 20 ALA C -110.00 -50.00 -61.50 -88.32 -45.55 4.45 5 0 "[ . 1 ]" 12 . 1 20 ALA C 1 21 SER N 1 21 SER CA 1 21 SER C -110.00 -50.00 -81.13 -172.24 -51.49 62.24 2 1 "[ + . 1 ]" 13 . 1 23 THR C 1 24 THR N 1 24 THR CA 1 24 THR C -151.00 -91.00 -111.15 -140.12 -74.70 16.30 7 2 "[ . +- 1 ]" 14 . 1 24 THR C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -111.00 -51.00 -88.16 -83.26 -119.03 42.80 7 4 "[* - + *1 ]" 15 . 1 25 CYS C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -150.00 -90.00 -112.45 -95.96 -105.10 28.09 10 1 "[ . + ]" 16 . 1 26 GLN C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -136.00 -76.00 -124.02 -149.50 -163.00 32.59 1 5 "[+- . * ** ]" 17 . 1 27 VAL C 1 28 LEU N 1 28 LEU CA 1 28 LEU C -151.00 -91.00 -90.93 -111.21 -72.80 18.20 6 3 "[ .+ 1*- ]" 18 . 1 28 LEU C 1 29 ASN N 1 29 ASN CA 1 29 ASN C -114.00 -54.00 -110.17 -122.48 -127.67 21.60 7 6 "[*- ** + 1 * ]" 19 . 1 31 TYR C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -117.00 -57.00 -140.47 -173.18 -92.84 56.18 8 11 "[ -* ***+ *****]" 20 . 1 32 TYR C 1 33 SER N 1 33 SER CA 1 33 SER C -150.00 -90.00 -116.34 171.92 -69.02 38.08 10 6 "[* . -* +* *]" 21 . 1 33 SER C 1 34 GLN N 1 34 GLN CA 1 34 GLN C -111.00 -51.00 -117.15 -122.40 -128.90 52.11 9 8 "[* *-** +1 * *]" 22 . 1 35 CYS C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -150.00 -90.00 -123.04 -144.63 -106.19 . . 0 "[ . 1 ]" 23 . 1 7 GLN HA 1 7 GLN CA 1 7 GLN CB 1 7 GLN HB2 168.00 -168.00 61.55 60.93 55.32 118.61 14 14 [*-***********+] 24 . 1 11 ILE HA 1 11 ILE CA 1 11 ILE CB 1 11 ILE HB 150.00 -150.00 -178.29 -178.70 -179.44 . . 0 "[ . 1 ]" 25 . 1 13 TYR HA 1 13 TYR CA 1 13 TYR CB 1 13 TYR HB3 149.00 -149.00 -137.47 -176.58 -83.76 65.24 1 6 "[+** * -* ]" 26 . 1 25 CYS HA 1 25 CYS CA 1 25 CYS CB 1 25 CYS HB2 150.00 -150.00 76.43 63.86 89.08 86.14 2 14 [*+*********-**] 27 . 1 26 GLN HA 1 26 GLN CA 1 26 GLN CB 1 26 GLN HB2 162.00 -162.00 58.10 100.80 78.72 151.55 4 14 [*-*+**********] 28 . 1 27 VAL HA 1 27 VAL CA 1 27 VAL CB 1 27 VAL HB 154.00 -154.00 65.38 50.28 106.40 103.72 13 14 [***-********+*] 29 . 1 28 LEU HA 1 28 LEU CA 1 28 LEU CB 1 28 LEU HB3 148.00 -148.00 -71.13 -83.05 -38.91 109.09 10 14 [*****-***+****] 30 . 1 33 SER HA 1 33 SER CA 1 33 SER CB 1 33 SER HB2 155.00 -155.00 57.88 46.41 64.56 108.59 10 14 [-********+****] 31 . 1 35 CYS HA 1 35 CYS CA 1 35 CYS CB 1 35 CYS HB2 163.00 -163.00 68.21 56.46 39.50 123.50 1 14 [+*******-*****] 32 . 1 36 LEU HA 1 36 LEU CA 1 36 LEU CB 1 36 LEU HB3 155.00 -155.00 -49.62 -86.43 -16.78 138.22 8 14 [****-**+******] stop_ save_
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