NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
386569 | 1luu | 5531 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1luu save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 96 _TA_constraint_stats_list.Viol_count 176 _TA_constraint_stats_list.Viol_total 11288.45 _TA_constraint_stats_list.Viol_max 41.44 _TA_constraint_stats_list.Viol_rms 4.16 _TA_constraint_stats_list.Viol_average_all_restraints 0.97 _TA_constraint_stats_list.Viol_average_violations_only 5.83 _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 C C5' 1 1 C C4' 1 1 C C3' 1 1 C O3' 55.00 115.00 76.54 70.78 84.26 . . 0 "[ . 1 ]" 2 . 1 2 C C5' 1 2 C C4' 1 2 C C3' 1 2 C O3' 55.00 115.00 78.67 75.26 74.82 . . 0 "[ . 1 ]" 3 . 1 3 A C5' 1 3 A C4' 1 3 A C3' 1 3 A O3' 55.00 115.00 90.52 84.00 98.43 . . 0 "[ . 1 ]" 4 . 1 4 G C5' 1 4 G C4' 1 4 G C3' 1 4 G O3' 55.00 115.00 88.46 86.76 84.63 . . 0 "[ . 1 ]" 5 . 1 5 A C5' 1 5 A C4' 1 5 A C3' 1 5 A O3' 55.00 115.00 95.42 87.79 102.30 . . 0 "[ . 1 ]" 6 . 1 6 OMC C5' 1 6 OMC C4' 1 6 OMC C3' 1 6 OMC O3' 55.00 115.00 82.79 78.58 90.75 . . 0 "[ . 1 ]" 7 . 1 7 U C5' 1 7 U C4' 1 7 U C3' 1 7 U O3' 130.00 -170.00 124.37 125.88 124.82 9.06 6 8 "[* **.+ **-*]" 8 . 1 8 OMG C5' 1 8 OMG C4' 1 8 OMG C3' 1 8 OMG O3' 130.00 -170.00 117.40 119.32 117.85 15.65 1 11 [+****-*****] 9 . 1 9 A C5' 1 9 A C4' 1 9 A C3' 1 9 A O3' 130.00 -170.00 136.05 137.93 132.59 3.02 8 0 "[ . 1 ]" 10 . 1 10 A C5' 1 10 A C4' 1 10 A C3' 1 10 A O3' 130.00 -170.00 145.00 139.09 134.79 . . 0 "[ . 1 ]" 11 . 1 11 1MG C5' 1 11 1MG C4' 1 11 1MG C3' 1 11 1MG O3' 130.00 -170.00 138.05 154.65 125.05 40.14 6 3 "[ -.+ 1*]" 12 . 1 13 U C5' 1 13 U C4' 1 13 U C3' 1 13 U O3' 55.00 115.00 85.90 83.42 80.96 . . 0 "[ . 1 ]" 13 . 1 14 5MC C5' 1 14 5MC C4' 1 14 5MC C3' 1 14 5MC O3' 55.00 115.00 83.18 82.33 82.23 . . 0 "[ . 1 ]" 14 . 1 15 U C5' 1 15 U C4' 1 15 U C3' 1 15 U O3' 55.00 115.00 86.72 81.45 95.58 . . 0 "[ . 1 ]" 15 . 1 16 G C5' 1 16 G C4' 1 16 G C3' 1 16 G O3' 55.00 115.00 87.12 84.25 83.95 . . 0 "[ . 1 ]" 16 . 1 1 C O3' 1 2 C P 1 2 C O5' 1 2 C C5' -120.00 120.00 -98.04 -83.77 -86.95 . . 0 "[ . 1 ]" 17 . 1 2 C O3' 1 3 A P 1 3 A O5' 1 3 A C5' -120.00 120.00 161.16 -122.02 128.94 8.94 1 1 "[+ . 1 ]" 18 . 1 3 A O3' 1 4 G P 1 4 G O5' 1 4 G C5' -120.00 120.00 -104.94 122.81 -76.89 4.39 8 0 "[ . 1 ]" 19 . 1 4 G O3' 1 5 A P 1 5 A O5' 1 5 A C5' -120.00 120.00 147.43 -79.96 127.19 7.19 1 2 "[+ . - ]" 20 . 1 5 A O3' 1 6 OMC P 1 6 OMC O5' 1 6 OMC C5' -120.00 120.00 -90.05 122.15 -78.95 4.04 8 0 "[ . 1 ]" 21 . 1 6 OMC O3' 1 7 U P 1 7 U O5' 1 7 U C5' -120.00 120.00 107.44 79.77 122.15 2.15 3 0 "[ . 1 ]" 22 . 1 8 OMG O3' 1 9 A P 1 9 A O5' 1 9 A C5' -120.00 120.00 -113.27 -122.44 -126.61 6.61 1 1 "[+ . 1 ]" 23 . 1 9 A O3' 1 10 A P 1 10 A O5' 1 10 A C5' -120.00 120.00 -60.87 -72.49 -49.16 . . 0 "[ . 1 ]" 24 . 1 10 A O3' 1 11 1MG P 1 11 1MG O5' 1 11 1MG C5' -120.00 120.00 -112.72 114.07 -73.04 13.06 9 4 "[ - .** +1 ]" 25 . 1 11 1MG O3' 1 12 A P 1 12 A O5' 1 12 A C5' -120.00 120.00 -96.12 -112.86 -79.67 . . 0 "[ . 1 ]" 26 . 1 12 A O3' 1 13 U P 1 13 U O5' 1 13 U C5' -120.00 120.00 150.98 -93.71 129.48 9.48 1 1 "[+ . 1 ]" 27 . 1 13 U O3' 1 14 5MC P 1 14 5MC O5' 1 14 5MC C5' -120.00 120.00 -90.23 -83.43 -85.66 3.78 11 0 "[ . 1 ]" 28 . 1 14 5MC O3' 1 15 U P 1 15 U O5' 1 15 U C5' -120.00 120.00 -86.52 -81.80 -82.86 5.60 6 1 "[ .+ 1 ]" 29 . 1 15 U O3' 1 16 G P 1 16 G O5' 1 16 G C5' -120.00 120.00 -97.03 -87.91 -90.73 2.95 7 0 "[ . 1 ]" 30 . 1 16 G O3' 1 17 G P 1 17 G O5' 1 17 G C5' -120.00 120.00 -106.78 -94.09 -97.35 . . 0 "[ . 1 ]" 31 . 1 1 C C3' 1 1 C O3' 1 2 C P 1 2 C O5' -101.00 -41.00 -71.48 -75.21 -65.58 . . 0 "[ . 1 ]" 32 . 1 2 C C3' 1 2 C O3' 1 3 A P 1 3 A O5' -101.00 -41.00 -78.73 -83.20 -86.57 . . 0 "[ . 1 ]" 33 . 1 3 A C3' 1 3 A O3' 1 4 G P 1 4 G O5' -101.00 -41.00 -63.59 -64.12 -65.15 . . 0 "[ . 1 ]" 34 . 1 4 G C3' 1 4 G O3' 1 5 A P 1 5 A O5' -101.00 -41.00 -64.07 -68.89 -72.42 . . 0 "[ . 1 ]" 35 . 1 5 A C3' 1 5 A O3' 1 6 OMC P 1 6 OMC O5' -101.00 -41.00 -55.62 -57.20 -58.19 . . 0 "[ . 1 ]" 36 . 1 6 OMC C3' 1 6 OMC O3' 1 7 U P 1 7 U O5' -101.00 -41.00 -101.98 -104.76 -96.89 3.76 9 0 "[ . 1 ]" 37 . 1 8 OMG C3' 1 8 OMG O3' 1 9 A P 1 9 A O5' -101.00 -41.00 -51.96 -58.23 -39.53 1.47 7 0 "[ . 1 ]" 38 . 1 9 A C3' 1 9 A O3' 1 10 A P 1 10 A O5' -101.00 -41.00 -97.52 -97.45 -97.58 1.86 8 0 "[ . 1 ]" 39 . 1 10 A C3' 1 10 A O3' 1 11 1MG P 1 11 1MG O5' -101.00 -41.00 -88.87 -110.19 -70.87 9.19 4 2 "[ +.- 1 ]" 40 . 1 11 1MG C3' 1 11 1MG O3' 1 12 A P 1 12 A O5' -101.00 -41.00 -128.33 -142.44 -88.94 41.44 10 9 "[-** * ***+*]" 41 . 1 12 A C3' 1 12 A O3' 1 13 U P 1 13 U O5' -101.00 -41.00 -64.86 -67.99 -75.82 . . 0 "[ . 1 ]" 42 . 1 13 U C3' 1 13 U O3' 1 14 5MC P 1 14 5MC O5' -101.00 -41.00 -79.42 -83.98 -73.61 . . 0 "[ . 1 ]" 43 . 1 14 5MC C3' 1 14 5MC O3' 1 15 U P 1 15 U O5' -101.00 -41.00 -59.12 -59.97 -61.39 . . 0 "[ . 1 ]" 44 . 1 15 U C3' 1 15 U O3' 1 16 G P 1 16 G O5' -101.00 -41.00 -67.76 -73.71 -64.07 . . 0 "[ . 1 ]" 45 . 1 16 G C3' 1 16 G O3' 1 17 G P 1 17 G O5' -101.00 -41.00 -60.46 -60.25 -61.18 . . 0 "[ . 1 ]" 46 . 1 2 C P 1 2 C O5' 1 2 C C5' 1 2 C C4' 130.00 -130.00 176.47 163.96 158.09 . . 0 "[ . 1 ]" 47 . 1 3 A P 1 3 A O5' 1 3 A C5' 1 3 A C4' 130.00 -130.00 -178.03 165.29 -167.47 . . 0 "[ . 1 ]" 48 . 1 4 G P 1 4 G O5' 1 4 G C5' 1 4 G C4' 130.00 -130.00 -178.57 177.02 171.03 . . 0 "[ . 1 ]" 49 . 1 5 A P 1 5 A O5' 1 5 A C5' 1 5 A C4' 130.00 -130.00 -175.11 176.66 -158.52 . . 0 "[ . 1 ]" 50 . 1 6 OMC P 1 6 OMC O5' 1 6 OMC C5' 1 6 OMC C4' 130.00 -130.00 -178.46 178.18 175.55 . . 0 "[ . 1 ]" 51 . 1 7 U P 1 7 U O5' 1 7 U C5' 1 7 U C4' 130.00 -130.00 -172.24 -162.86 -173.45 . . 0 "[ . 1 ]" 52 . 1 8 OMG P 1 8 OMG O5' 1 8 OMG C5' 1 8 OMG C4' 130.00 -130.00 -169.44 -176.67 -161.45 . . 0 "[ . 1 ]" 53 . 1 9 A P 1 9 A O5' 1 9 A C5' 1 9 A C4' 130.00 -130.00 174.34 166.06 -170.70 . . 0 "[ . 1 ]" 54 . 1 11 1MG P 1 11 1MG O5' 1 11 1MG C5' 1 11 1MG C4' 130.00 -130.00 151.66 137.80 171.79 . . 0 "[ . 1 ]" 55 . 1 13 U P 1 13 U O5' 1 13 U C5' 1 13 U C4' 130.00 -130.00 -173.87 172.56 -151.40 . . 0 "[ . 1 ]" 56 . 1 14 5MC P 1 14 5MC O5' 1 14 5MC C5' 1 14 5MC C4' 130.00 -130.00 178.73 177.13 175.30 . . 0 "[ . 1 ]" 57 . 1 15 U P 1 15 U O5' 1 15 U C5' 1 15 U C4' 130.00 -130.00 176.33 172.38 -165.42 . . 0 "[ . 1 ]" 58 . 1 16 G P 1 16 G O5' 1 16 G C5' 1 16 G C4' 130.00 -130.00 179.99 179.44 178.22 . . 0 "[ . 1 ]" 59 . 1 1 C C4' 1 1 C C3' 1 1 C O3' 1 2 C P -165.00 -75.00 -134.04 -140.46 -123.63 . . 0 "[ . 1 ]" 60 . 1 2 C C4' 1 2 C C3' 1 2 C O3' 1 3 A P -165.00 -75.00 -156.62 -156.69 -160.34 1.47 5 0 "[ . 1 ]" 61 . 1 3 A C4' 1 3 A C3' 1 3 A O3' 1 4 G P -165.00 -75.00 -158.65 -165.56 -143.84 0.56 8 0 "[ . 1 ]" 62 . 1 4 G C4' 1 4 G C3' 1 4 G O3' 1 5 A P -165.00 -75.00 -165.30 -160.87 -163.96 4.00 1 0 "[ . 1 ]" 63 . 1 5 A C4' 1 5 A C3' 1 5 A O3' 1 6 OMC P -165.00 -75.00 -149.85 -165.91 -138.18 0.91 8 0 "[ . 1 ]" 64 . 1 6 OMC C4' 1 6 OMC C3' 1 6 OMC O3' 1 7 U P -165.00 -75.00 -163.79 -163.43 -165.87 4.28 4 0 "[ . 1 ]" 65 . 1 7 U C4' 1 7 U C3' 1 7 U O3' 1 8 OMG P -165.00 -75.00 -102.87 -114.93 -91.36 . . 0 "[ . 1 ]" 66 . 1 8 OMG C4' 1 8 OMG C3' 1 8 OMG O3' 1 9 A P -165.00 -75.00 -139.06 -127.32 -131.92 . . 0 "[ . 1 ]" 67 . 1 9 A C4' 1 9 A C3' 1 9 A O3' 1 10 A P -165.00 -75.00 -162.07 -166.13 -151.22 1.13 5 0 "[ . 1 ]" 68 . 1 10 A C4' 1 10 A C3' 1 10 A O3' 1 11 1MG P -165.00 -75.00 -159.04 -160.53 -163.82 8.17 6 1 "[ .+ 1 ]" 69 . 1 11 1MG C4' 1 11 1MG C3' 1 11 1MG O3' 1 12 A P -165.00 -75.00 -166.36 -162.81 -165.65 14.87 11 3 "[- *. 1+]" 70 . 1 12 A C4' 1 12 A C3' 1 12 A O3' 1 13 U P -165.00 -75.00 -162.98 -158.29 -163.43 0.76 6 0 "[ . 1 ]" 71 . 1 14 5MC C4' 1 14 5MC C3' 1 14 5MC O3' 1 15 U P -165.00 -75.00 -162.52 -166.44 -156.18 1.44 6 0 "[ . 1 ]" 72 . 1 15 U C4' 1 15 U C3' 1 15 U O3' 1 16 G P -165.00 -75.00 -148.59 -142.51 -146.73 . . 0 "[ . 1 ]" 73 . 1 16 G C4' 1 16 G C3' 1 16 G O3' 1 17 G P -165.00 -75.00 -159.92 -164.27 -155.46 . . 0 "[ . 1 ]" 74 . 1 1 C O4' 1 1 C C1' 1 1 C N1 1 1 C C2 90.00 -90.00 -162.63 -161.74 -162.42 . . 0 "[ . 1 ]" 75 . 1 2 C O4' 1 2 C C1' 1 2 C N1 1 2 C C2 90.00 -90.00 -149.56 -148.31 -148.53 . . 0 "[ . 1 ]" 76 . 1 3 A O4' 1 3 A C1' 1 3 A N9 1 3 A C4 90.00 -90.00 -159.12 -156.95 -159.25 . . 0 "[ . 1 ]" 77 . 1 4 G O4' 1 4 G C1' 1 4 G N9 1 4 G C4 90.00 -90.00 -156.00 -165.85 -149.96 . . 0 "[ . 1 ]" 78 . 1 5 A O4' 1 5 A C1' 1 5 A N9 1 5 A C4 90.00 -90.00 -175.87 178.26 -169.19 . . 0 "[ . 1 ]" 79 . 1 6 OMC O4' 1 6 OMC C1' 1 6 OMC N1 1 6 OMC C2 90.00 -90.00 -150.41 -150.63 -152.31 . . 0 "[ . 1 ]" 80 . 1 7 U O4' 1 7 U C1' 1 7 U N1 1 7 U C2 90.00 -90.00 -163.69 -155.83 -161.19 . . 0 "[ . 1 ]" 81 . 1 8 OMG O4' 1 8 OMG C1' 1 8 OMG N9 1 8 OMG C4 150.00 -110.00 -105.95 -109.41 -102.53 7.47 10 5 "[- * **+ ]" 82 . 1 9 A O4' 1 9 A C1' 1 9 A N9 1 9 A C4 90.00 -90.00 170.63 163.28 -179.71 . . 0 "[ . 1 ]" 83 . 1 10 A O4' 1 10 A C1' 1 10 A N9 1 10 A C4 90.00 -90.00 -127.72 -110.31 -121.43 . . 0 "[ . 1 ]" 84 . 1 11 1MG O4' 1 11 1MG C1' 1 11 1MG N9 1 11 1MG C4 90.00 -90.00 -149.80 -168.80 -84.79 5.21 4 1 "[ +. 1 ]" 85 . 1 12 A O4' 1 12 A C1' 1 12 A N9 1 12 A C4 90.00 -90.00 -161.52 -164.72 -158.17 . . 0 "[ . 1 ]" 86 . 1 13 U O4' 1 13 U C1' 1 13 U N1 1 13 U C2 90.00 -90.00 -161.89 -161.78 -162.72 . . 0 "[ . 1 ]" 87 . 1 14 5MC O4' 1 14 5MC C1' 1 14 5MC N1 1 14 5MC C2 90.00 -90.00 -149.52 -149.30 -150.04 . . 0 "[ . 1 ]" 88 . 1 15 U O4' 1 15 U C1' 1 15 U N1 1 15 U C2 90.00 -90.00 -157.09 -172.07 -150.50 . . 0 "[ . 1 ]" 89 . 1 16 G O4' 1 16 G C1' 1 16 G N9 1 16 G C4 90.00 -90.00 -154.94 -154.24 -155.41 . . 0 "[ . 1 ]" 90 . 1 17 G O4' 1 17 G C1' 1 17 G N9 1 17 G C4 90.00 -90.00 -142.35 -148.73 -138.10 . . 0 "[ . 1 ]" 91 . 1 1 C C4 1 1 C N3 1 17 G N1 1 17 G C6 -10.00 10.00 1.67 -10.63 10.28 0.63 7 0 "[ . 1 ]" 92 . 1 2 C N3 1 2 C C4 1 16 G C6 1 16 G N1 -10.00 10.00 -4.39 -11.62 5.33 1.62 5 0 "[ . 1 ]" 93 . 1 3 A N1 1 3 A C6 1 15 U C4 1 15 U N3 -10.00 10.00 -12.27 -12.36 -12.75 3.55 5 0 "[ . 1 ]" 94 . 1 4 G C6 1 4 G N1 1 14 5MC N3 1 14 5MC C4 -10.00 10.00 -12.25 -12.43 -12.66 2.82 6 0 "[ . 1 ]" 95 . 1 5 A N1 1 5 A C6 1 13 U C4 1 13 U N3 -10.00 10.00 8.79 9.41 8.40 1.05 9 0 "[ . 1 ]" 96 . 1 6 OMC N3 1 6 OMC C4 1 12 A N1 1 12 A C6 -10.00 10.00 -4.07 -12.11 5.25 2.11 9 0 "[ . 1 ]" stop_ save_
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