NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457194 | 2kha | 16231 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kha save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 106 _TA_constraint_stats_list.Viol_count 353 _TA_constraint_stats_list.Viol_total 4509.23 _TA_constraint_stats_list.Viol_max 3.79 _TA_constraint_stats_list.Viol_rms 0.38 _TA_constraint_stats_list.Viol_average_all_restraints 0.11 _TA_constraint_stats_list.Viol_average_violations_only 0.64 _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 11 GLN C 1 12 TYR N 1 12 TYR CA 1 12 TYR C -115.00 -55.00 -78.98 -79.20 -85.81 . . 0 "[ . 1 . 2]" 2 . 1 12 TYR C 1 13 VAL N 1 13 VAL CA 1 13 VAL C -141.00 -81.00 -116.65 -117.67 -118.99 . . 0 "[ . 1 . 2]" 3 . 1 13 VAL C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -127.00 -67.00 -69.19 -81.36 -66.08 0.92 16 0 "[ . 1 . 2]" 4 . 1 14 VAL C 1 15 PRO N 1 15 PRO CA 1 15 PRO C -92.00 -32.00 -65.11 -67.18 -67.41 . . 0 "[ . 1 . 2]" 5 . 1 17 ALA C 1 18 LYS N 1 18 LYS CA 1 18 LYS C -142.00 -82.00 -89.76 -84.23 -87.45 0.28 7 0 "[ . 1 . 2]" 6 . 1 20 GLU C 1 21 ALA N 1 21 ALA CA 1 21 ALA C -148.00 -88.00 -86.69 -86.86 -86.91 1.88 19 0 "[ . 1 . 2]" 7 . 1 21 ALA C 1 22 ILE N 1 22 ILE CA 1 22 ILE C -132.00 -72.00 -87.31 -112.66 -71.82 0.18 10 0 "[ . 1 . 2]" 8 . 1 22 ILE C 1 23 TYR N 1 23 TYR CA 1 23 TYR C -139.00 -79.00 -97.08 -98.26 -104.16 0.15 20 0 "[ . 1 . 2]" 9 . 1 26 GLY C 1 27 LEU N 1 27 LEU CA 1 27 LEU C -158.00 -98.00 -152.20 -150.73 -151.46 0.27 3 0 "[ . 1 . 2]" 10 . 1 27 LEU C 1 28 ARG N 1 28 ARG CA 1 28 ARG C -155.00 -95.00 -128.25 -144.71 -97.07 . . 0 "[ . 1 . 2]" 11 . 1 28 ARG C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -151.00 -91.00 -116.56 -121.74 -122.76 . . 0 "[ . 1 . 2]" 12 . 1 29 VAL C 1 30 SER N 1 30 SER CA 1 30 SER C -155.00 -95.00 -150.97 -147.82 -150.01 0.13 19 0 "[ . 1 . 2]" 13 . 1 30 SER C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -157.00 -97.00 -141.18 -139.95 -140.50 . . 0 "[ . 1 . 2]" 14 . 1 38 LEU C 1 39 PHE N 1 39 PHE CA 1 39 PHE C -157.00 -97.00 -123.76 -120.60 -122.32 . . 0 "[ . 1 . 2]" 15 . 1 39 PHE C 1 40 ALA N 1 40 ALA CA 1 40 ALA C -145.00 -85.00 -97.52 -111.05 -84.89 0.11 3 0 "[ . 1 . 2]" 16 . 1 40 ALA C 1 41 PHE N 1 41 PHE CA 1 41 PHE C -166.00 -106.00 -111.25 -116.95 -121.28 1.06 9 0 "[ . 1 . 2]" 17 . 1 43 GLY C 1 44 LYS N 1 44 LYS CA 1 44 LYS C -166.00 -106.00 -115.44 -125.45 -105.89 0.11 12 0 "[ . 1 . 2]" 18 . 1 44 LYS C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -140.00 -80.00 -93.94 -98.09 -98.97 0.18 6 0 "[ . 1 . 2]" 19 . 1 53 GLU C 1 54 ALA N 1 54 ALA CA 1 54 ALA C -90.00 -30.00 -53.45 -62.43 -44.84 . . 0 "[ . 1 . 2]" 20 . 1 57 TRP C 1 58 ALA N 1 58 ALA CA 1 58 ALA C -117.00 -57.00 -118.23 -118.15 -118.22 1.88 20 0 "[ . 1 . 2]" 21 . 1 58 ALA C 1 59 ARG N 1 59 ARG CA 1 59 ARG C -149.00 -89.00 -137.71 -149.18 -96.41 0.18 8 0 "[ . 1 . 2]" 22 . 1 59 ARG C 1 60 ASP N 1 60 ASP CA 1 60 ASP C -126.00 -66.00 -95.37 -99.87 -105.74 . . 0 "[ . 1 . 2]" 23 . 1 67 GLY C 1 68 ARG N 1 68 ARG CA 1 68 ARG C -156.00 -96.00 -157.37 -157.84 -156.66 1.84 5 0 "[ . 1 . 2]" 24 . 1 68 ARG C 1 69 TRP N 1 69 TRP CA 1 69 TRP C -133.00 -73.00 -82.86 -94.92 -76.30 . . 0 "[ . 1 . 2]" 25 . 1 69 TRP C 1 70 THR N 1 70 THR CA 1 70 THR C -134.00 -74.00 -134.66 -134.43 -134.59 1.52 9 0 "[ . 1 . 2]" 26 . 1 70 THR C 1 71 PHE N 1 71 PHE CA 1 71 PHE C -143.00 -83.00 -111.15 -122.64 -95.88 . . 0 "[ . 1 . 2]" 27 . 1 71 PHE C 1 72 ARG N 1 72 ARG CA 1 72 ARG C -152.00 -92.00 -106.06 -144.87 -91.93 0.07 1 0 "[ . 1 . 2]" 28 . 1 72 ARG C 1 73 ASP N 1 73 ASP CA 1 73 ASP C -138.00 -78.00 -136.47 -138.02 -138.03 0.13 19 0 "[ . 1 . 2]" 29 . 1 73 ASP C 1 74 ARG N 1 74 ARG CA 1 74 ARG C -89.00 -29.00 -89.22 -89.37 -89.09 0.37 4 0 "[ . 1 . 2]" 30 . 1 76 ALA C 1 77 LYS N 1 77 LYS CA 1 77 LYS C -134.00 -74.00 -75.96 -87.24 -73.71 0.29 12 0 "[ . 1 . 2]" 31 . 1 77 LYS C 1 78 LEU N 1 78 LEU CA 1 78 LEU C -139.00 -79.00 -94.00 -122.01 -78.89 0.11 10 0 "[ . 1 . 2]" 32 . 1 78 LEU C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -142.00 -82.00 -131.21 -125.55 -128.04 0.12 19 0 "[ . 1 . 2]" 33 . 1 82 ASP C 1 83 LYS N 1 83 LYS CA 1 83 LYS C -162.00 -102.00 -114.75 -114.13 -114.70 . . 0 "[ . 1 . 2]" 34 . 1 83 LYS C 1 84 ILE N 1 84 ILE CA 1 84 ILE C -144.00 -84.00 -115.93 -127.85 -105.31 . . 0 "[ . 1 . 2]" 35 . 1 84 ILE C 1 85 TYR N 1 85 TYR CA 1 85 TYR C -144.00 -84.00 -144.36 -144.64 -143.84 0.64 9 0 "[ . 1 . 2]" 36 . 1 85 TYR C 1 86 PHE N 1 86 PHE CA 1 86 PHE C -161.00 -101.00 -159.90 -161.57 -152.51 0.57 6 0 "[ . 1 . 2]" 37 . 1 86 PHE C 1 87 TRP N 1 87 TRP CA 1 87 TRP C -162.00 -102.00 -153.98 -152.83 -153.37 . . 0 "[ . 1 . 2]" 38 . 1 87 TRP C 1 88 THR N 1 88 THR CA 1 88 THR C -160.00 -100.00 -102.39 -100.48 -106.82 0.64 4 0 "[ . 1 . 2]" 39 . 1 88 THR C 1 89 TYR N 1 89 TYR CA 1 89 TYR C -164.00 -104.00 -139.38 -150.01 -127.26 . . 0 "[ . 1 . 2]" 40 . 1 89 TYR C 1 90 VAL N 1 90 VAL CA 1 90 VAL C -163.00 -103.00 -118.11 -144.72 -102.54 0.46 13 0 "[ . 1 . 2]" 41 . 1 90 VAL C 1 91 ILE N 1 91 ILE CA 1 91 ILE C -145.00 -85.00 -138.85 -136.91 -137.16 0.50 5 0 "[ . 1 . 2]" 42 . 1 92 LYS C 1 93 ASP N 1 93 ASP CA 1 93 ASP C 21.00 81.00 65.62 56.72 81.10 0.10 16 0 "[ . 1 . 2]" 43 . 1 96 GLY C 1 97 TYR N 1 97 TYR CA 1 97 TYR C -152.00 -92.00 -151.88 -152.54 -144.80 0.54 14 0 "[ . 1 . 2]" 44 . 1 97 TYR C 1 98 ARG N 1 98 ARG CA 1 98 ARG C -163.00 -103.00 -128.93 -144.18 -121.84 . . 0 "[ . 1 . 2]" 45 . 1 102 GLY C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -154.00 -94.00 -154.11 -154.65 -151.47 0.65 20 0 "[ . 1 . 2]" 46 . 1 103 GLU C 1 104 TRP N 1 104 TRP CA 1 104 TRP C -155.00 -95.00 -147.31 -149.18 -151.99 0.21 12 0 "[ . 1 . 2]" 47 . 1 104 TRP C 1 105 THR N 1 105 THR CA 1 105 THR C -151.00 -91.00 -108.95 -115.45 -105.01 . . 0 "[ . 1 . 2]" 48 . 1 107 THR C 1 108 GLU N 1 108 GLU CA 1 108 GLU C -159.00 -99.00 -129.27 -125.30 -127.29 . . 0 "[ . 1 . 2]" 49 . 1 108 GLU C 1 109 PHE N 1 109 PHE CA 1 109 PHE C -147.00 -87.00 -132.85 -122.15 -129.45 . . 0 "[ . 1 . 2]" 50 . 1 109 PHE C 1 110 VAL N 1 110 VAL CA 1 110 VAL C -159.00 -99.00 -100.32 -118.67 -97.98 1.02 11 0 "[ . 1 . 2]" 51 . 1 111 ASN C 1 112 GLU N 1 112 GLU CA 1 112 GLU C -88.00 -28.00 -55.51 -56.94 -54.24 . . 0 "[ . 1 . 2]" 52 . 1 112 GLU C 1 113 ASP N 1 113 ASP CA 1 113 ASP C -117.00 -57.00 -71.41 -76.48 -66.47 . . 0 "[ . 1 . 2]" 53 . 1 113 ASP C 1 114 GLY N 1 114 GLY CA 1 114 GLY C 57.00 117.00 117.71 117.57 117.87 0.87 8 0 "[ . 1 . 2]" 54 . 1 12 TYR N 1 12 TYR CA 1 12 TYR C 1 13 VAL N 79.00 179.00 173.63 175.61 175.12 . . 0 "[ . 1 . 2]" 55 . 1 13 VAL N 1 13 VAL CA 1 13 VAL C 1 14 VAL N 79.00 179.00 161.27 157.86 179.36 0.36 9 0 "[ . 1 . 2]" 56 . 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 PRO N 78.00 178.00 135.60 138.77 138.51 . . 0 "[ . 1 . 2]" 57 . 1 15 PRO N 1 15 PRO CA 1 15 PRO C 1 16 SER N 93.00 -167.00 -172.96 -169.09 -170.25 0.09 14 0 "[ . 1 . 2]" 58 . 1 18 LYS N 1 18 LYS CA 1 18 LYS C 1 19 LEU N 66.00 166.00 123.15 152.26 130.18 . . 0 "[ . 1 . 2]" 59 . 1 21 ALA N 1 21 ALA CA 1 21 ALA C 1 22 ILE N 71.00 171.00 112.71 114.51 110.62 . . 0 "[ . 1 . 2]" 60 . 1 22 ILE N 1 22 ILE CA 1 22 ILE C 1 23 TYR N 73.00 173.00 133.66 108.65 159.73 . . 0 "[ . 1 . 2]" 61 . 1 23 TYR N 1 23 TYR CA 1 23 TYR C 1 24 PRO N 93.00 -167.00 144.09 140.82 150.78 . . 0 "[ . 1 . 2]" 62 . 1 27 LEU N 1 27 LEU CA 1 27 LEU C 1 28 ARG N 81.00 -179.00 137.02 130.01 121.80 . . 0 "[ . 1 . 2]" 63 . 1 28 ARG N 1 28 ARG CA 1 28 ARG C 1 29 VAL N 81.00 -179.00 113.16 96.34 134.91 . . 0 "[ . 1 . 2]" 64 . 1 29 VAL N 1 29 VAL CA 1 29 VAL C 1 30 SER N 88.00 -172.00 153.80 142.20 161.50 . . 0 "[ . 1 . 2]" 65 . 1 30 SER N 1 30 SER CA 1 30 SER C 1 31 ILE N 104.00 -156.00 146.15 148.82 147.07 . . 0 "[ . 1 . 2]" 66 . 1 31 ILE N 1 31 ILE CA 1 31 ILE C 1 32 PRO N 96.00 -164.00 125.40 130.12 128.33 . . 0 "[ . 1 . 2]" 67 . 1 39 PHE N 1 39 PHE CA 1 39 PHE C 1 40 ALA N 79.00 179.00 98.76 101.64 99.75 . . 0 "[ . 1 . 2]" 68 . 1 40 ALA N 1 40 ALA CA 1 40 ALA C 1 41 PHE N 88.00 -172.00 123.23 114.78 135.63 . . 0 "[ . 1 . 2]" 69 . 1 41 PHE N 1 41 PHE CA 1 41 PHE C 1 42 HIS N 93.00 -167.00 125.61 125.84 124.57 . . 0 "[ . 1 . 2]" 70 . 1 44 LYS N 1 44 LYS CA 1 44 LYS C 1 45 LEU N 90.00 -170.00 143.15 149.18 148.92 . . 0 "[ . 1 . 2]" 71 . 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 ASN N 83.00 -177.00 124.22 105.69 143.04 . . 0 "[ . 1 . 2]" 72 . 1 54 ALA N 1 54 ALA CA 1 54 ALA C 1 55 GLY N -79.00 21.00 -27.03 -20.31 -22.05 . . 0 "[ . 1 . 2]" 73 . 1 58 ALA N 1 58 ALA CA 1 58 ALA C 1 59 ARG N 76.00 176.00 88.26 88.54 87.88 . . 0 "[ . 1 . 2]" 74 . 1 59 ARG N 1 59 ARG CA 1 59 ARG C 1 60 ASP N 88.00 -172.00 127.89 114.30 143.85 . . 0 "[ . 1 . 2]" 75 . 1 60 ASP N 1 60 ASP CA 1 60 ASP C 1 61 ILE N 75.00 175.00 120.96 118.62 111.65 . . 0 "[ . 1 . 2]" 76 . 1 68 ARG N 1 68 ARG CA 1 68 ARG C 1 69 TRP N 97.00 -163.00 136.19 121.30 160.38 . . 0 "[ . 1 . 2]" 77 . 1 69 TRP N 1 69 TRP CA 1 69 TRP C 1 70 THR N 83.00 -177.00 156.03 157.28 156.60 . . 0 "[ . 1 . 2]" 78 . 1 70 THR N 1 70 THR CA 1 70 THR C 1 71 PHE N 82.00 -178.00 117.73 100.07 122.06 . . 0 "[ . 1 . 2]" 79 . 1 71 PHE N 1 71 PHE CA 1 71 PHE C 1 72 ARG N 82.00 -178.00 101.52 82.00 154.02 0.00 6 0 "[ . 1 . 2]" 80 . 1 72 ARG N 1 72 ARG CA 1 72 ARG C 1 73 ASP N 103.00 -157.00 138.04 139.39 137.45 . . 0 "[ . 1 . 2]" 81 . 1 73 ASP N 1 73 ASP CA 1 73 ASP C 1 74 ARG N 93.00 -167.00 105.62 105.37 104.34 . . 0 "[ . 1 . 2]" 82 . 1 74 ARG N 1 74 ARG CA 1 74 ARG C 1 75 ASN N -78.00 22.00 22.41 22.01 22.77 0.77 17 0 "[ . 1 . 2]" 83 . 1 77 LYS N 1 77 LYS CA 1 77 LYS C 1 78 LEU N 76.00 176.00 79.23 75.86 75.81 0.28 15 0 "[ . 1 . 2]" 84 . 1 78 LEU N 1 78 LEU CA 1 78 LEU C 1 79 LYS N 85.00 -175.00 148.08 115.48 169.90 . . 0 "[ . 1 . 2]" 85 . 1 79 LYS N 1 79 LYS CA 1 79 LYS C 1 80 LEU N 111.00 -149.00 145.98 152.64 150.63 . . 0 "[ . 1 . 2]" 86 . 1 83 LYS N 1 83 LYS CA 1 83 LYS C 1 84 ILE N 98.00 -162.00 158.58 148.89 172.50 . . 0 "[ . 1 . 2]" 87 . 1 84 ILE N 1 84 ILE CA 1 84 ILE C 1 75 ASN N 72.00 172.00 174.96 174.93 174.84 3.79 10 0 "[ . 1 . 2]" 88 . 1 85 TYR N 1 85 TYR CA 1 85 TYR C 1 86 PHE N 78.00 178.00 126.34 124.92 122.34 . . 0 "[ . 1 . 2]" 89 . 1 86 PHE N 1 86 PHE CA 1 86 PHE C 1 87 TRP N 104.00 -156.00 -175.52 -174.50 -174.90 . . 0 "[ . 1 . 2]" 90 . 1 87 TRP N 1 87 TRP CA 1 87 TRP C 1 88 THR N 94.00 -166.00 131.82 133.06 132.35 . . 0 "[ . 1 . 2]" 91 . 1 88 THR N 1 88 THR CA 1 88 THR C 1 89 TYR N 101.00 -159.00 157.77 160.97 156.98 . . 0 "[ . 1 . 2]" 92 . 1 89 TYR N 1 89 TYR CA 1 89 TYR C 1 90 VAL N 97.00 -163.00 126.38 137.87 129.43 . . 0 "[ . 1 . 2]" 93 . 1 90 VAL N 1 90 VAL CA 1 90 VAL C 1 91 ILE N 105.00 -155.00 164.17 160.25 169.60 . . 0 "[ . 1 . 2]" 94 . 1 91 ILE N 1 91 ILE CA 1 91 ILE C 1 92 LYS N 85.00 -175.00 108.30 109.24 107.70 . . 0 "[ . 1 . 2]" 95 . 1 93 ASP N 1 93 ASP CA 1 93 ASP C 1 94 GLY N -5.00 95.00 63.08 46.02 77.60 . . 0 "[ . 1 . 2]" 96 . 1 97 TYR N 1 97 TYR CA 1 97 TYR C 1 98 ARG N 106.00 -154.00 147.25 150.10 149.01 . . 0 "[ . 1 . 2]" 97 . 1 98 ARG N 1 98 ARG CA 1 98 ARG C 1 99 GLN N 101.00 -159.00 145.62 140.11 152.40 . . 0 "[ . 1 . 2]" 98 . 1 103 GLU N 1 103 GLU CA 1 103 GLU C 1 104 TRP N 91.00 -169.00 152.29 128.82 162.70 . . 0 "[ . 1 . 2]" 99 . 1 104 TRP N 1 104 TRP CA 1 104 TRP C 1 105 THR N 75.00 175.00 165.92 165.69 165.45 . . 0 "[ . 1 . 2]" 100 . 1 105 THR N 1 105 THR CA 1 105 THR C 1 106 VAL N 75.00 175.00 159.68 161.97 160.95 . . 0 "[ . 1 . 2]" 101 . 1 108 GLU N 1 108 GLU CA 1 108 GLU C 1 109 PHE N 106.00 -154.00 154.11 137.20 172.78 . . 0 "[ . 1 . 2]" 102 . 1 109 PHE N 1 109 PHE CA 1 109 PHE C 1 110 VAL N 99.00 -161.00 142.20 120.82 161.42 . . 0 "[ . 1 . 2]" 103 . 1 110 VAL N 1 110 VAL CA 1 110 VAL C 1 111 ASN N 104.00 -156.00 167.61 164.87 163.22 . . 0 "[ . 1 . 2]" 104 . 1 112 GLU N 1 112 GLU CA 1 112 GLU C 1 113 ASP N -77.00 23.00 -17.59 -16.94 -17.11 . . 0 "[ . 1 . 2]" 105 . 1 113 ASP N 1 113 ASP CA 1 113 ASP C 1 114 GLY N -50.00 50.00 -30.55 -31.93 -28.33 . . 0 "[ . 1 . 2]" 106 . 1 114 GLY N 1 114 GLY CA 1 114 GLY C 1 115 THR N -43.00 57.00 18.17 21.79 20.54 . . 0 "[ . 1 . 2]" stop_ save_
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