NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
372607 | 1dby | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1dby save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 102 _TA_constraint_stats_list.Viol_count 362 _TA_constraint_stats_list.Viol_total 15471.16 _TA_constraint_stats_list.Viol_max 22.44 _TA_constraint_stats_list.Viol_rms 1.12 _TA_constraint_stats_list.Viol_average_all_restraints 0.19 _TA_constraint_stats_list.Viol_average_violations_only 1.53 _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 4 GLY C 1 5 ALA N 1 5 ALA CA 1 5 ALA C -160.00 -80.00 -116.68 -120.67 -122.43 0.35 18 0 "[ . 1 . 2 . ]" 2 . 1 5 ALA C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -160.00 -80.00 -126.52 -134.89 -136.93 . . 0 "[ . 1 . 2 . ]" 3 . 1 6 VAL C 1 7 ASN N 1 7 ASN CA 1 7 ASN C -160.00 -80.00 -145.48 -143.50 -144.11 . . 0 "[ . 1 . 2 . ]" 4 . 1 7 ASN C 1 8 ASP N 1 8 ASP CA 1 8 ASP C -90.00 -40.00 -41.44 -39.26 -39.29 2.28 23 0 "[ . 1 . 2 . ]" 5 . 1 10 THR C 1 11 PHE N 1 11 PHE CA 1 11 PHE C -90.00 -40.00 -41.23 -43.58 -44.74 1.07 21 0 "[ . 1 . 2 . ]" 6 . 1 11 PHE C 1 12 LYS N 1 12 LYS CA 1 12 LYS C -90.00 -40.00 -49.69 -61.88 -40.03 . . 0 "[ . 1 . 2 . ]" 7 . 1 12 LYS C 1 13 ASN N 1 13 ASN CA 1 13 ASN C -90.00 -40.00 -72.42 -63.64 -65.78 . . 0 "[ . 1 . 2 . ]" 8 . 1 14 VAL C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -160.00 -80.00 -108.15 -132.49 -83.59 . . 0 "[ . 1 . 2 . ]" 9 . 1 15 VAL C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -90.00 -40.00 -64.52 -46.98 -52.06 . . 0 "[ . 1 . 2 . ]" 10 . 1 16 LEU C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -160.00 -80.00 -81.76 -82.93 -88.07 2.49 17 0 "[ . 1 . 2 . ]" 11 . 1 17 GLU C 1 18 SER N 1 18 SER CA 1 18 SER C -90.00 -40.00 -84.84 -71.29 -72.99 1.21 15 0 "[ . 1 . 2 . ]" 12 . 1 18 SER C 1 19 SER N 1 19 SER CA 1 19 SER C -160.00 -80.00 -94.35 -87.57 -91.26 1.54 7 0 "[ . 1 . 2 . ]" 13 . 1 19 SER C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -160.00 -80.00 -78.61 -79.66 -76.59 3.41 27 0 "[ . 1 . 2 . ]" 14 . 1 21 PRO C 1 22 VAL N 1 22 VAL CA 1 22 VAL C -160.00 -80.00 -142.17 -143.06 -144.72 . . 0 "[ . 1 . 2 . ]" 15 . 1 22 VAL C 1 23 LEU N 1 23 LEU CA 1 23 LEU C -160.00 -80.00 -107.78 -131.68 -82.32 . . 0 "[ . 1 . 2 . ]" 16 . 1 23 LEU C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -160.00 -80.00 -101.71 -124.61 -91.26 . . 0 "[ . 1 . 2 . ]" 17 . 1 24 VAL C 1 25 ASP N 1 25 ASP CA 1 25 ASP C -160.00 -80.00 -96.56 -115.07 -86.24 . . 0 "[ . 1 . 2 . ]" 18 . 1 25 ASP C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -160.00 -80.00 -79.56 -87.85 -78.25 1.75 22 0 "[ . 1 . 2 . ]" 19 . 1 26 PHE C 1 27 TRP N 1 27 TRP CA 1 27 TRP C -160.00 -80.00 -125.53 -133.31 -116.61 . . 0 "[ . 1 . 2 . ]" 20 . 1 33 PRO C 1 34 CYS N 1 34 CYS CA 1 34 CYS C -90.00 -40.00 -65.42 -82.75 -46.13 . . 0 "[ . 1 . 2 . ]" 21 . 1 34 CYS C 1 35 ARG N 1 35 ARG CA 1 35 ARG C -90.00 -40.00 -52.57 -51.07 -53.25 . . 0 "[ . 1 . 2 . ]" 22 . 1 35 ARG C 1 36 ILE N 1 36 ILE CA 1 36 ILE C -90.00 -40.00 -72.08 -72.05 -72.93 0.15 13 0 "[ . 1 . 2 . ]" 23 . 1 36 ILE C 1 37 ILE N 1 37 ILE CA 1 37 ILE C -90.00 -40.00 -82.84 -90.88 -74.27 0.88 23 0 "[ . 1 . 2 . ]" 24 . 1 37 ILE C 1 38 ALA N 1 38 ALA CA 1 38 ALA C -90.00 -40.00 -39.52 -39.55 -39.64 2.05 6 0 "[ . 1 . 2 . ]" 25 . 1 40 VAL C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -90.00 -40.00 -54.93 -61.06 -49.16 . . 0 "[ . 1 . 2 . ]" 26 . 1 41 VAL C 1 42 ASP N 1 42 ASP CA 1 42 ASP C -90.00 -40.00 -61.64 -70.10 -55.89 . . 0 "[ . 1 . 2 . ]" 27 . 1 42 ASP C 1 43 GLU N 1 43 GLU CA 1 43 GLU C -90.00 -40.00 -58.84 -56.59 -57.59 . . 0 "[ . 1 . 2 . ]" 28 . 1 43 GLU C 1 44 ILE N 1 44 ILE CA 1 44 ILE C -90.00 -40.00 -56.32 -65.61 -47.98 . . 0 "[ . 1 . 2 . ]" 29 . 1 44 ILE C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -90.00 -40.00 -57.13 -66.57 -51.27 . . 0 "[ . 1 . 2 . ]" 30 . 1 46 GLY C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -90.00 -40.00 -58.41 -76.06 -39.90 0.10 27 0 "[ . 1 . 2 . ]" 31 . 1 47 GLU C 1 48 TYR N 1 48 TYR CA 1 48 TYR C -160.00 -80.00 -98.11 -124.55 -78.86 1.14 13 0 "[ . 1 . 2 . ]" 32 . 1 48 TYR C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -90.00 -40.00 -49.77 -65.71 -37.31 2.69 6 0 "[ . 1 . 2 . ]" 33 . 1 50 ASP C 1 51 LYS N 1 51 LYS CA 1 51 LYS C -160.00 -80.00 -92.29 -80.19 -82.84 7.33 13 2 "[ . 1 +-. 2 . ]" 34 . 1 51 LYS C 1 52 LEU N 1 52 LEU CA 1 52 LEU C -160.00 -80.00 -122.62 -158.03 -78.57 1.43 27 0 "[ . 1 . 2 . ]" 35 . 1 52 LEU C 1 53 LYS N 1 53 LYS CA 1 53 LYS C -160.00 -80.00 -81.90 -79.20 -79.45 4.77 19 0 "[ . 1 . 2 . ]" 36 . 1 53 LYS C 1 54 CYS N 1 54 CYS CA 1 54 CYS C -160.00 -80.00 -113.31 -160.02 -78.24 1.76 1 0 "[ . 1 . 2 . ]" 37 . 1 54 CYS C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -160.00 -80.00 -151.71 -150.59 -152.28 . . 0 "[ . 1 . 2 . ]" 38 . 1 55 VAL C 1 56 LYS N 1 56 LYS CA 1 56 LYS C -160.00 -80.00 -135.12 -153.76 -125.81 . . 0 "[ . 1 . 2 . ]" 39 . 1 56 LYS C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -160.00 -80.00 -96.65 -99.76 -104.31 . . 0 "[ . 1 . 2 . ]" 40 . 1 60 ASP C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -160.00 -80.00 -82.95 -82.83 -82.98 0.12 27 0 "[ . 1 . 2 . ]" 41 . 1 61 GLU C 1 62 SER N 1 62 SER CA 1 62 SER C -160.00 -80.00 -126.60 -127.13 -132.34 . . 0 "[ . 1 . 2 . ]" 42 . 1 64 ASN C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -90.00 -40.00 -55.85 -61.01 -65.04 . . 0 "[ . 1 . 2 . ]" 43 . 1 65 VAL C 1 66 ALA N 1 66 ALA CA 1 66 ALA C -90.00 -40.00 -53.38 -55.67 -56.47 . . 0 "[ . 1 . 2 . ]" 44 . 1 67 SER C 1 68 GLU N 1 68 GLU CA 1 68 GLU C -90.00 -40.00 -55.40 -55.18 -55.39 . . 0 "[ . 1 . 2 . ]" 45 . 1 68 GLU C 1 69 TYR N 1 69 TYR CA 1 69 TYR C -160.00 -80.00 -79.06 -79.56 -78.19 1.81 26 0 "[ . 1 . 2 . ]" 46 . 1 71 ILE C 1 72 ARG N 1 72 ARG CA 1 72 ARG C -160.00 -80.00 -90.05 -81.59 -148.67 2.71 5 0 "[ . 1 . 2 . ]" 47 . 1 73 SER C 1 74 ILE N 1 74 ILE CA 1 74 ILE C -160.00 -80.00 -135.56 -140.84 -142.14 . . 0 "[ . 1 . 2 . ]" 48 . 1 75 PRO C 1 76 THR N 1 76 THR CA 1 76 THR C -160.00 -80.00 -144.44 -160.99 -121.84 0.99 18 0 "[ . 1 . 2 . ]" 49 . 1 76 THR C 1 77 ILE N 1 77 ILE CA 1 77 ILE C -160.00 -80.00 -94.71 -116.82 -75.20 4.80 18 0 "[ . 1 . 2 . ]" 50 . 1 77 ILE C 1 78 MET N 1 78 MET CA 1 78 MET C -160.00 -80.00 -111.37 -136.24 -80.87 . . 0 "[ . 1 . 2 . ]" 51 . 1 78 MET C 1 79 VAL N 1 79 VAL CA 1 79 VAL C -160.00 -80.00 -105.34 -108.51 -112.76 . . 0 "[ . 1 . 2 . ]" 52 . 1 79 VAL C 1 80 PHE N 1 80 PHE CA 1 80 PHE C -160.00 -80.00 -117.28 -127.10 -127.93 0.66 22 0 "[ . 1 . 2 . ]" 53 . 1 83 GLY C 1 84 LYS N 1 84 LYS CA 1 84 LYS C -160.00 -80.00 -106.81 -153.90 -79.24 0.76 27 0 "[ . 1 . 2 . ]" 54 . 1 84 LYS C 1 85 LYS N 1 85 LYS CA 1 85 LYS C -90.00 -40.00 -81.34 -67.73 -71.27 0.59 28 0 "[ . 1 . 2 . ]" 55 . 1 85 LYS C 1 86 CYS N 1 86 CYS CA 1 86 CYS C -160.00 -80.00 -116.41 -150.59 -88.38 . . 0 "[ . 1 . 2 . ]" 56 . 1 87 GLU C 1 88 THR N 1 88 THR CA 1 88 THR C -160.00 -80.00 -151.50 -160.47 -116.41 0.47 2 0 "[ . 1 . 2 . ]" 57 . 1 88 THR C 1 89 ILE N 1 89 ILE CA 1 89 ILE C -160.00 -80.00 -125.88 -146.81 -81.24 . . 0 "[ . 1 . 2 . ]" 58 . 1 89 ILE C 1 90 ILE N 1 90 ILE CA 1 90 ILE C -160.00 -80.00 -110.48 -124.76 -129.42 1.36 22 0 "[ . 1 . 2 . ]" 59 . 1 92 ALA C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -160.00 -80.00 -107.32 -79.91 -123.22 2.94 22 0 "[ . 1 . 2 . ]" 60 . 1 94 PRO C 1 95 LYS N 1 95 LYS CA 1 95 LYS C -90.00 -40.00 -52.67 -67.11 -42.10 . . 0 "[ . 1 . 2 . ]" 61 . 1 95 LYS C 1 96 ALA N 1 96 ALA CA 1 96 ALA C -90.00 -40.00 -49.11 -50.95 -51.93 . . 0 "[ . 1 . 2 . ]" 62 . 1 98 ILE C 1 99 VAL N 1 99 VAL CA 1 99 VAL C -90.00 -40.00 -53.05 -62.05 -46.59 . . 0 "[ . 1 . 2 . ]" 63 . 1 99 VAL C 1 100 GLN N 1 100 GLN CA 1 100 GLN C -90.00 -40.00 -54.14 -56.81 -57.91 . . 0 "[ . 1 . 2 . ]" 64 . 1 100 GLN C 1 101 THR N 1 101 THR CA 1 101 THR C -90.00 -40.00 -59.60 -66.34 -53.71 . . 0 "[ . 1 . 2 . ]" 65 . 1 102 VAL C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -90.00 -40.00 -52.41 -63.32 -43.86 . . 0 "[ . 1 . 2 . ]" 66 . 1 103 GLU C 1 104 LYS N 1 104 LYS CA 1 104 LYS C -90.00 -40.00 -52.24 -54.70 -57.60 . . 0 "[ . 1 . 2 . ]" 67 . 1 6 VAL HA 1 6 VAL CA 1 6 VAL CB 1 6 VAL HB -120.00 -1.00 -73.96 -78.07 -80.21 . . 0 "[ . 1 . 2 . ]" 68 . 1 11 PHE N 1 11 PHE CA 1 11 PHE CB 1 11 PHE CG 120.00 -120.00 -176.47 174.83 -163.74 . . 0 "[ . 1 . 2 . ]" 69 . 1 14 VAL HA 1 14 VAL CA 1 14 VAL CB 1 14 VAL HB 120.00 -120.00 171.65 97.56 177.87 22.44 6 1 "[ .+ 1 . 2 . ]" 70 . 1 15 VAL HA 1 15 VAL CA 1 15 VAL CB 1 15 VAL HB 120.00 -120.00 -170.81 -179.69 -165.88 . . 0 "[ . 1 . 2 . ]" 71 . 1 16 LEU N 1 16 LEU CA 1 16 LEU CB 1 16 LEU CG -120.00 -1.00 -59.68 -69.35 -49.37 . . 0 "[ . 1 . 2 . ]" 72 . 1 16 LEU CA 1 16 LEU CB 1 16 LEU CG 1 16 LEU HG 1.00 120.00 65.50 60.28 74.59 . . 0 "[ . 1 . 2 . ]" 73 . 1 19 SER N 1 19 SER CA 1 19 SER CB 1 19 SER OG 1.00 120.00 44.08 42.95 42.68 . . 0 "[ . 1 . 2 . ]" 74 . 1 22 VAL HA 1 22 VAL CA 1 22 VAL CB 1 22 VAL HB 120.00 -120.00 -169.95 -166.24 -166.38 10.56 18 3 "[ . 1 . +-2 . * ]" 75 . 1 23 LEU N 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG 120.00 -1.00 -169.81 171.87 -93.67 . . 0 "[ . 1 . 2 . ]" 76 . 1 25 ASP N 1 25 ASP CA 1 25 ASP CB 1 25 ASP CG 120.00 -120.00 173.82 157.67 179.46 . . 0 "[ . 1 . 2 . ]" 77 . 1 26 PHE N 1 26 PHE CA 1 26 PHE CB 1 26 PHE CG -120.00 -1.00 -74.70 -81.26 -68.86 . . 0 "[ . 1 . 2 . ]" 78 . 1 27 TRP N 1 27 TRP CA 1 27 TRP CB 1 27 TRP CG 1.00 120.00 74.89 71.18 78.67 . . 0 "[ . 1 . 2 . ]" 79 . 1 30 TRP N 1 30 TRP CA 1 30 TRP CB 1 30 TRP CG 1.00 120.00 52.64 46.99 62.23 . . 0 "[ . 1 . 2 . ]" 80 . 1 31 CYS N 1 31 CYS CA 1 31 CYS CB 1 31 CYS SG 120.00 -120.00 177.15 -175.32 -177.34 . . 0 "[ . 1 . 2 . ]" 81 . 1 34 CYS N 1 34 CYS CA 1 34 CYS CB 1 34 CYS SG -120.00 -1.00 -54.35 -61.28 -49.00 . . 0 "[ . 1 . 2 . ]" 82 . 1 35 ARG N 1 35 ARG CA 1 35 ARG CB 1 35 ARG CG 120.00 -1.00 -123.94 177.38 -56.32 . . 0 "[ . 1 . 2 . ]" 83 . 1 40 VAL HA 1 40 VAL CA 1 40 VAL CB 1 40 VAL HB 120.00 -120.00 -179.01 112.99 -98.14 21.86 8 3 "[ .- + 1 . *2 . ]" 84 . 1 41 VAL HA 1 41 VAL CA 1 41 VAL CB 1 41 VAL HB 120.00 -120.00 174.85 176.48 174.79 20.00 17 3 "[ .* 1 . + 2 - . ]" 85 . 1 44 ILE N 1 44 ILE CA 1 44 ILE CB 1 44 ILE CG1 -120.00 -1.00 -74.06 -71.03 -71.77 . . 0 "[ . 1 . 2 . ]" 86 . 1 47 GLU N 1 47 GLU CA 1 47 GLU CB 1 47 GLU CG 120.00 -1.00 -63.68 -58.23 -61.26 . . 0 "[ . 1 . 2 . ]" 87 . 1 48 TYR N 1 48 TYR CA 1 48 TYR CB 1 48 TYR CG -120.00 -1.00 -59.01 -63.82 -64.87 . . 0 "[ . 1 . 2 . ]" 88 . 1 52 LEU N 1 52 LEU CA 1 52 LEU CB 1 52 LEU CG 120.00 -120.00 -163.89 131.38 -123.03 . . 0 "[ . 1 . 2 . ]" 89 . 1 52 LEU CA 1 52 LEU CB 1 52 LEU CG 1 52 LEU HG -120.00 -1.00 -53.53 -78.86 -19.81 . . 0 "[ . 1 . 2 . ]" 90 . 1 54 CYS N 1 54 CYS CA 1 54 CYS CB 1 54 CYS SG 120.00 -120.00 -174.24 -173.52 -175.01 5.41 6 1 "[ .+ 1 . 2 . ]" 91 . 1 57 LEU N 1 57 LEU CA 1 57 LEU CB 1 57 LEU CG 120.00 -120.00 176.42 -176.36 -177.84 12.60 11 2 "[ . 1+ . 2 - ]" 92 . 1 58 ASN N 1 58 ASN CA 1 58 ASN CB 1 58 ASN CG 120.00 -120.00 -175.87 -176.18 -176.67 . . 0 "[ . 1 . 2 . ]" 93 . 1 65 VAL HA 1 65 VAL CA 1 65 VAL CB 1 65 VAL HB 120.00 -120.00 177.83 162.26 -102.53 17.47 8 2 "[- . + 1 . 2 . ]" 94 . 1 74 ILE N 1 74 ILE CA 1 74 ILE CB 1 74 ILE CG1 1.00 120.00 48.83 47.07 45.05 . . 0 "[ . 1 . 2 . ]" 95 . 1 76 THR N 1 76 THR CA 1 76 THR CB 1 76 THR OG1 -120.00 -1.00 -72.14 -81.10 -61.02 . . 0 "[ . 1 . 2 . ]" 96 . 1 79 VAL HA 1 79 VAL CA 1 79 VAL CB 1 79 VAL HB 120.00 -120.00 175.87 172.45 172.24 8.40 27 1 "[ . 1 . 2 . + ]" 97 . 1 80 PHE N 1 80 PHE CA 1 80 PHE CB 1 80 PHE CG -120.00 -1.00 -67.83 -87.33 -50.34 . . 0 "[ . 1 . 2 . ]" 98 . 1 93 VAL HA 1 93 VAL CA 1 93 VAL CB 1 93 VAL HB -120.00 -1.00 -78.44 -73.50 -103.77 4.73 1 0 "[ . 1 . 2 . ]" 99 . 1 97 THR N 1 97 THR CA 1 97 THR CB 1 97 THR OG1 -120.00 -1.00 -36.83 -36.38 -41.31 0.98 24 0 "[ . 1 . 2 . ]" 100 . 1 98 ILE N 1 98 ILE CA 1 98 ILE CB 1 98 ILE CG1 -120.00 -1.00 -65.44 -84.58 -56.86 . . 0 "[ . 1 . 2 . ]" 101 . 1 99 VAL HA 1 99 VAL CA 1 99 VAL CB 1 99 VAL HB 120.00 -120.00 167.25 161.93 158.85 . . 0 "[ . 1 . 2 . ]" 102 . 1 101 THR N 1 101 THR CA 1 101 THR CB 1 101 THR OG1 -120.00 -1.00 -56.22 -52.99 -54.03 . . 0 "[ . 1 . 2 . ]" stop_ save_
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