NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382169 | 1je4 | 5073 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1je4 save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 94 _TA_constraint_stats_list.Viol_count 11 _TA_constraint_stats_list.Viol_total 2.29 _TA_constraint_stats_list.Viol_max 0.60 _TA_constraint_stats_list.Viol_rms 0.09 _TA_constraint_stats_list.Viol_average_all_restraints 0.02 _TA_constraint_stats_list.Viol_average_violations_only 0.21 _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 ALA C 1 2 PRO N 1 2 PRO CA 1 2 PRO C -180.00 -20.00 -52.71 -52.71 -52.71 . . 0 "[ ]" 2 . 1 2 PRO C 1 3 MET N 1 3 MET CA 1 3 MET C -180.00 -60.00 -66.13 -66.13 -66.13 . . 0 "[ ]" 3 . 1 3 MET C 1 4 GLY N 1 4 GLY CA 1 4 GLY C -180.00 -20.00 -59.65 -59.65 -59.65 . . 0 "[ ]" 4 . 1 4 GLY C 1 5 SER N 1 5 SER CA 1 5 SER C -180.00 -20.00 -68.17 -68.17 -68.17 . . 0 "[ ]" 5 . 1 5 SER C 1 6 ASP N 1 6 ASP CA 1 6 ASP C -150.00 -90.00 -147.62 -147.62 -147.62 . . 0 "[ ]" 6 . 1 6 ASP C 1 7 PRO N 1 7 PRO CA 1 7 PRO C -180.00 -20.00 -70.19 -70.19 -70.19 . . 0 "[ ]" 7 . 1 7 PRO C 1 8 PRO N 1 8 PRO CA 1 8 PRO C -180.00 -20.00 -71.73 -71.73 -71.73 . . 0 "[ ]" 8 . 1 8 PRO C 1 9 THR N 1 9 THR CA 1 9 THR C -180.00 -60.00 -100.49 -100.49 -100.49 . . 0 "[ ]" 9 . 1 9 THR C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -180.00 -20.00 -165.58 -165.58 -165.58 . . 0 "[ ]" 10 . 1 10 ALA C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -180.00 -60.00 -91.19 -91.19 -91.19 . . 0 "[ ]" 11 . 1 11 CYS C 1 12 CYS N 1 12 CYS CA 1 12 CYS C -150.00 -90.00 -139.62 -139.62 -139.62 . . 0 "[ ]" 12 . 1 12 CYS C 1 13 ALA N 1 13 ALA CA 1 13 ALA C -180.00 -60.00 -95.04 -95.04 -95.04 . . 0 "[ ]" 13 . 1 13 ALA C 1 14 SER N 1 14 SER CA 1 14 SER C -180.00 -60.00 -147.13 -147.13 -147.13 . . 0 "[ ]" 14 . 1 14 SER C 1 15 TYR N 1 15 TYR CA 1 15 TYR C -150.00 -90.00 -99.72 -99.72 -99.72 . . 0 "[ ]" 15 . 1 15 TYR C 1 16 THR N 1 16 THR CA 1 16 THR C -180.00 -20.00 -101.16 -101.16 -101.16 . . 0 "[ ]" 16 . 1 16 THR C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -150.00 -90.00 -97.14 -97.14 -97.14 . . 0 "[ ]" 17 . 1 17 ALA C 1 18 ARG N 1 18 ARG CA 1 18 ARG C -150.00 -90.00 -149.99 -149.99 -149.99 . . 0 "[ ]" 18 . 1 18 ARG C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -180.00 -20.00 -108.64 -108.64 -108.64 . . 0 "[ ]" 19 . 1 19 LYS C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -180.00 -20.00 -137.84 -137.84 -137.84 . . 0 "[ ]" 20 . 1 20 LEU C 1 21 PRO N 1 21 PRO CA 1 21 PRO C -180.00 -20.00 -49.53 -49.53 -49.53 . . 0 "[ ]" 21 . 1 21 PRO C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -180.00 -20.00 -58.86 -58.86 -58.86 . . 0 "[ ]" 22 . 1 22 ARG C 1 23 ASN N 1 23 ASN CA 1 23 ASN C -180.00 -20.00 -61.48 -61.48 -61.48 . . 0 "[ ]" 23 . 1 23 ASN C 1 24 PHE N 1 24 PHE CA 1 24 PHE C -180.00 -60.00 -97.26 -97.26 -97.26 . . 0 "[ ]" 24 . 1 24 PHE C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -150.00 -90.00 -137.44 -137.44 -137.44 . . 0 "[ ]" 25 . 1 25 VAL C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -150.00 -90.00 -90.03 -90.03 -90.03 . . 0 "[ ]" 26 . 1 26 VAL C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -180.00 -20.00 -145.18 -145.18 -145.18 . . 0 "[ ]" 27 . 1 27 ASP C 1 28 TYR N 1 28 TYR CA 1 28 TYR C -180.00 -60.00 -123.12 -123.12 -123.12 . . 0 "[ ]" 28 . 1 28 TYR C 1 29 TYR N 1 29 TYR CA 1 29 TYR C -180.00 -60.00 -153.73 -153.73 -153.73 . . 0 "[ ]" 29 . 1 29 TYR C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -150.00 -90.00 -104.52 -104.52 -104.52 . . 0 "[ ]" 30 . 1 30 GLU C 1 31 THR N 1 31 THR CA 1 31 THR C -180.00 -20.00 -91.93 -91.93 -91.93 . . 0 "[ ]" 31 . 1 31 THR C 1 32 SER N 1 32 SER CA 1 32 SER C -90.00 -30.00 -60.33 -60.33 -60.33 . . 0 "[ ]" 32 . 1 32 SER C 1 33 SER N 1 33 SER CA 1 33 SER C -180.00 -20.00 -116.18 -116.18 -116.18 . . 0 "[ ]" 33 . 1 33 SER C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -180.00 -20.00 -105.39 -105.39 -105.39 . . 0 "[ ]" 34 . 1 34 LEU C 1 35 CYS N 1 35 CYS CA 1 35 CYS C -180.00 -20.00 -82.90 -82.90 -82.90 . . 0 "[ ]" 35 . 1 35 CYS C 1 36 SER N 1 36 SER CA 1 36 SER C -90.00 -30.00 -90.60 -90.60 -90.60 0.60 1 0 "[ ]" 36 . 1 36 SER C 1 37 GLN N 1 37 GLN CA 1 37 GLN C -150.00 -90.00 -149.93 -149.93 -149.93 . . 0 "[ ]" 37 . 1 37 GLN C 1 38 PRO N 1 38 PRO CA 1 38 PRO C -180.00 -20.00 -52.35 -52.35 -52.35 . . 0 "[ ]" 38 . 1 38 PRO C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -180.00 -20.00 -157.32 -157.32 -157.32 . . 0 "[ ]" 39 . 1 39 ALA C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -180.00 -60.00 -94.07 -94.07 -94.07 . . 0 "[ ]" 40 . 1 40 VAL C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -150.00 -90.00 -90.01 -90.01 -90.01 . . 0 "[ ]" 41 . 1 41 VAL C 1 42 PHE N 1 42 PHE CA 1 42 PHE C -150.00 -90.00 -142.78 -142.78 -142.78 . . 0 "[ ]" 42 . 1 42 PHE C 1 43 GLN N 1 43 GLN CA 1 43 GLN C -90.00 -30.00 -64.84 -64.84 -64.84 . . 0 "[ ]" 43 . 1 43 GLN C 1 44 THR N 1 44 THR CA 1 44 THR C -150.00 -90.00 -89.91 -89.91 -89.91 0.09 1 0 "[ ]" 44 . 1 44 THR C 1 45 LYS N 1 45 LYS CA 1 45 LYS C -90.00 -30.00 -59.65 -59.65 -59.65 . . 0 "[ ]" 45 . 1 45 LYS C 1 46 ARG N 1 46 ARG CA 1 46 ARG C -150.00 -90.00 -89.98 -89.98 -89.98 0.02 1 0 "[ ]" 46 . 1 46 ARG C 1 47 SER N 1 47 SER CA 1 47 SER C -180.00 -60.00 -82.09 -82.09 -82.09 . . 0 "[ ]" 47 . 1 47 SER C 1 48 LYS N 1 48 LYS CA 1 48 LYS C -180.00 -60.00 -80.57 -80.57 -80.57 . . 0 "[ ]" 48 . 1 48 LYS C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -180.00 -20.00 -57.18 -57.18 -57.18 . . 0 "[ ]" 49 . 1 49 GLN C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -150.00 -90.00 -127.52 -127.52 -127.52 . . 0 "[ ]" 50 . 1 50 VAL C 1 51 CYS N 1 51 CYS CA 1 51 CYS C -180.00 -60.00 -83.16 -83.16 -83.16 . . 0 "[ ]" 51 . 1 51 CYS C 1 52 ALA N 1 52 ALA CA 1 52 ALA C -150.00 -90.00 -141.83 -141.83 -141.83 . . 0 "[ ]" 52 . 1 52 ALA C 1 53 ASP N 1 53 ASP CA 1 53 ASP C -90.00 -30.00 -57.79 -57.79 -57.79 . . 0 "[ ]" 53 . 1 53 ASP C 1 54 PRO N 1 54 PRO CA 1 54 PRO C -180.00 -20.00 -56.83 -56.83 -56.83 . . 0 "[ ]" 54 . 1 54 PRO C 1 55 SER N 1 55 SER CA 1 55 SER C -180.00 -60.00 -59.88 -59.88 -59.88 0.12 1 0 "[ ]" 55 . 1 55 SER C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -180.00 -60.00 -60.26 -60.26 -60.26 . . 0 "[ ]" 56 . 1 56 GLU C 1 57 SER N 1 57 SER CA 1 57 SER C -90.00 -30.00 -90.26 -90.26 -90.26 0.26 1 0 "[ ]" 57 . 1 57 SER C 1 58 TRP N 1 58 TRP CA 1 58 TRP C -90.00 -30.00 -51.05 -51.05 -51.05 . . 0 "[ ]" 58 . 1 58 TRP C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -180.00 -20.00 -64.09 -64.09 -64.09 . . 0 "[ ]" 59 . 1 59 VAL C 1 60 GLN N 1 60 GLN CA 1 60 GLN C -90.00 -30.00 -60.18 -60.18 -60.18 . . 0 "[ ]" 60 . 1 60 GLN C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -90.00 -30.00 -60.21 -60.21 -60.21 . . 0 "[ ]" 61 . 1 61 GLU C 1 62 TYR N 1 62 TYR CA 1 62 TYR C -90.00 -30.00 -64.09 -64.09 -64.09 . . 0 "[ ]" 62 . 1 62 TYR C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -90.00 -30.00 -60.18 -60.18 -60.18 . . 0 "[ ]" 63 . 1 63 VAL C 1 64 TYR N 1 64 TYR CA 1 64 TYR C -90.00 -30.00 -86.25 -86.25 -86.25 . . 0 "[ ]" 64 . 1 64 TYR C 1 65 ASP N 1 65 ASP CA 1 65 ASP C -90.00 -30.00 -65.07 -65.07 -65.07 . . 0 "[ ]" 65 . 1 65 ASP C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -180.00 -20.00 -60.28 -60.28 -60.28 . . 0 "[ ]" 66 . 1 66 LEU C 1 67 GLU N 1 67 GLU CA 1 67 GLU C -90.00 -30.00 -71.93 -71.93 -71.93 . . 0 "[ ]" 67 . 1 67 GLU C 1 68 LEU N 1 68 LEU CA 1 68 LEU C -180.00 -60.00 -79.15 -79.15 -79.15 . . 0 "[ ]" 68 . 1 68 LEU C 1 69 ASN N 1 69 ASN CA 1 69 ASN C -180.00 -20.00 -156.64 -156.64 -156.64 . . 0 "[ ]" 69 . 1 18 ARG N 1 19 LYS CA 1 19 LYS CB 1 19 LYS CG 150.00 -150.00 -149.97 -149.97 -149.97 0.03 1 0 "[ ]" 70 . 1 22 ARG N 1 23 ASN CA 1 23 ASN CB 1 23 ASN CG 150.00 -150.00 -161.71 -161.71 -161.71 . . 0 "[ ]" 71 . 1 24 PHE N 1 25 VAL CA 1 25 VAL CB 1 25 VAL CG1 150.00 -150.00 -173.12 -173.12 -173.12 . . 0 "[ ]" 72 . 1 25 VAL N 1 26 VAL CA 1 26 VAL CB 1 26 VAL CG1 150.00 -150.00 -149.81 -149.81 -149.81 0.19 1 0 "[ ]" 73 . 1 27 ASP N 1 28 TYR CA 1 28 TYR CB 1 28 TYR CG 30.00 90.00 83.29 83.29 83.29 . . 0 "[ ]" 74 . 1 29 TYR N 1 30 GLU CA 1 30 GLU CB 1 30 GLU CG -90.00 -30.00 -62.19 -62.19 -62.19 . . 0 "[ ]" 75 . 1 30 GLU N 1 31 THR CA 1 31 THR CB 1 31 THR OG1 30.00 90.00 87.85 87.85 87.85 . . 0 "[ ]" 76 . 1 31 THR N 1 32 SER CA 1 32 SER CB 1 32 SER OG 150.00 -150.00 -161.15 -161.15 -161.15 . . 0 "[ ]" 77 . 1 32 SER N 1 33 SER CA 1 33 SER CB 1 33 SER OG 30.00 90.00 63.72 63.72 63.72 . . 0 "[ ]" 78 . 1 34 LEU N 1 35 CYS CA 1 35 CYS CB 1 35 CYS SG -90.00 -30.00 -89.92 -89.92 -89.92 . . 0 "[ ]" 79 . 1 39 ALA N 1 40 VAL CA 1 40 VAL CB 1 40 VAL CG1 150.00 -150.00 -149.62 -149.62 -149.62 0.38 1 0 "[ ]" 80 . 1 40 VAL N 1 41 VAL CA 1 41 VAL CB 1 41 VAL CG1 150.00 -150.00 -149.76 -149.76 -149.76 0.24 1 0 "[ ]" 81 . 1 41 VAL N 1 42 PHE CA 1 42 PHE CB 1 42 PHE CG -90.00 -30.00 -61.29 -61.29 -61.29 . . 0 "[ ]" 82 . 1 43 GLN N 1 44 THR CA 1 44 THR CB 1 44 THR OG1 30.00 90.00 29.99 29.99 29.99 0.01 1 0 "[ ]" 83 . 1 44 THR N 1 45 LYS CA 1 45 LYS CB 1 45 LYS CG -90.00 -30.00 -66.52 -66.52 -66.52 . . 0 "[ ]" 84 . 1 45 LYS N 1 46 ARG CA 1 46 ARG CB 1 46 ARG CG -90.00 -30.00 -81.04 -81.04 -81.04 . . 0 "[ ]" 85 . 1 49 GLN N 1 50 VAL CA 1 50 VAL CB 1 50 VAL CG1 150.00 -150.00 -149.65 -149.65 -149.65 0.35 1 0 "[ ]" 86 . 1 50 VAL N 1 51 CYS CA 1 51 CYS CB 1 51 CYS SG -90.00 -30.00 -51.46 -51.46 -51.46 . . 0 "[ ]" 87 . 1 52 ALA N 1 53 ASP CA 1 53 ASP CB 1 53 ASP CG -90.00 -30.00 -56.82 -56.82 -56.82 . . 0 "[ ]" 88 . 1 55 SER N 1 56 GLU CA 1 56 GLU CB 1 56 GLU CG -90.00 -30.00 -65.51 -65.51 -65.51 . . 0 "[ ]" 89 . 1 58 TRP N 1 59 VAL CA 1 59 VAL CB 1 59 VAL CG1 150.00 -150.00 175.19 175.19 175.19 . . 0 "[ ]" 90 . 1 61 GLU N 1 62 TYR CA 1 62 TYR CB 1 62 TYR CG -90.00 -30.00 -81.48 -81.48 -81.48 . . 0 "[ ]" 91 . 1 62 TYR N 1 63 VAL CA 1 63 VAL CB 1 63 VAL CG1 150.00 -150.00 173.74 173.74 173.74 . . 0 "[ ]" 92 . 1 64 TYR N 1 65 ASP CA 1 65 ASP CB 1 65 ASP CG -90.00 -30.00 -82.70 -82.70 -82.70 . . 0 "[ ]" 93 . 1 65 ASP N 1 66 LEU CA 1 66 LEU CB 1 66 LEU CG -90.00 -30.00 -84.64 -84.64 -84.64 . . 0 "[ ]" 94 . 1 66 LEU N 1 67 GLU CA 1 67 GLU CB 1 67 GLU CG -90.00 -30.00 -82.08 -82.08 -82.08 . . 0 "[ ]" stop_ save_
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