REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-MAR-09 3GQS COMPND ADENYLATE CYCLASE-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: UNP RESIDUES 380-485; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHLAMYDIA TRACHOMATIS; SOURCE 3 ORGANISM_TAXID: 272561; SOURCE 4 STRAIN: D/UW-3/CX; SOURCE 5 GENE: CT664, CT_664; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-GOLD(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR K.A.MAJOREK,M.CYMBOROWSKI,M.CHRUSZCZ,E.EVDOKIMOVA,O.EGOROVA,R.DI LEO, AUTHOR 2 M.D.ZIMMERMAN,A.SAVCHENKO,A.JOACHIMIAK,A.M.EDWARDS,W.MINOR,MIDWEST AUTHOR 3 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET PO4 A 107 5 SITE 1 AC1 8 SER A 46 ARG A 47 HOH A 145 HOH A 146 >SER.A 3 47.64 56.39 38.89 47.03 55.32 36.77 47.34 55.86 37.83 2 0 31.13 -999 ? O1 PO4 A 107 >ARG^A 4 43.54 55.41 44.36 44.10 53.93 47.00 43.82 54.67 45.68 2 0 30.49 -999 ? O4 PO4 A 107 >PHE^A 5 44.19 50.84 37.46 45.46 51.67 35.09 44.82 51.25 36.27 3 0 26.55 -999 ? O1 PO4 A 107 >LEU^A 6 39.15 50.89 42.24 39.71 52.29 43.83 39.43 51.59 43.04 3 0 26.34 -999 ? O4 PO4 A 107 >LEU^A 7 38.33 45.54 40.37 37.23 43.70 39.81 37.78 44.62 40.09 3 0 18.84 -999 ? O4 PO4 A 107 >LYS^A 8 34.17 47.72 40.86 32.61 53.54 41.13 33.39 50.63 40.99 2 0 27.66 -999 ? O2 PO4 A 107 >VAL^A 9 31.51 44.99 40.61 31.32 43.04 41.50 31.42 44.02 41.05 3 0 18.55 -999 ? O2 PO4 A 107 >LEU^A 10 28.46 46.70 37.31 29.82 48.25 36.50 29.14 47.48 36.91 3 0 21.72 -999 ? O2 PO4 A 107 >ALA^A 11 25.91 43.44 39.07 24.84 43.92 38.00 25.38 43.68 38.53 2 0 20.02 -999 ? O2 PO4 A 107 >ALA.A 13 25.43 39.15 41.92 26.36 39.42 40.72 25.90 39.29 41.32 2 0 15.97 -999 ? O2 PO4 A 107 >GLY.A 16 28.84 47.42 45.00 29.31 46.83 44.65 29.08 47.13 44.82 1 0 23.50 -999 ? O2 PO4 A 107 >ALA.A 17 32.14 45.61 45.80 32.42 44.12 45.59 32.28 44.86 45.69 2 0 20.01 -999 ? O4 PO4 A 107 >GLU^A 18 35.82 50.16 44.21 34.92 52.07 43.89 35.37 51.11 44.05 2 0 26.78 -999 ? O4 PO4 A 107 >PHE^A 19 38.01 44.46 45.90 36.09 42.99 47.23 37.05 43.72 46.56 3 0 19.77 -999 ? O4 PO4 A 107 >HIS^A 20 44.19 50.13 45.48 46.06 51.04 45.13 45.13 50.59 45.30 3 0 27.27 -999 ? O4 PO4 A 107 >LEU^A 21 43.69 46.36 40.99 42.10 44.88 40.72 42.90 45.62 40.85 3 0 21.02 -999 ? O4 PO4 A 107 >ASP.A 22 48.76 46.91 44.20 48.02 47.43 46.15 48.39 47.17 45.17 2 0 25.95 -999 ? O4 PO4 A 107 >SER.A 23 50.48 48.45 40.35 52.23 50.03 40.76 51.35 49.24 40.56 2 0 29.15 -999 ? O1 PO4 A 107 >GLY.A 24 52.77 45.47 39.57 52.00 45.41 39.84 52.38 45.44 39.70 1 0 25.64 -999 ? O1 PO4 A 107 >LYS.A 25 50.26 42.96 40.99 51.59 45.10 46.21 50.93 44.03 43.60 2 0 26.05 -999 ? O4 PO4 A 107 >THR^A 26 48.17 40.16 39.59 49.06 38.64 38.35 48.62 39.40 38.97 2 0 17.98 -999 ? O1 PO4 A 107 >TYR^A 27 44.50 41.56 42.05 45.76 43.51 43.55 45.13 42.54 42.80 3 0 19.54 -999 ? O4 PO4 A 107 >ILE^A 28 43.06 34.84 40.63 43.65 33.53 40.47 43.35 34.18 40.55 3 0 11.35 -999 ? O4 PO4 A 107 >VAL^A 29 38.84 36.66 39.94 37.78 38.50 39.24 38.31 37.58 39.59 3 0 11.94 -999 ? O4 PO4 A 107 >GLY^A 30 36.76 33.55 40.65 36.62 34.08 41.27 36.69 33.81 40.96 1 0 8.08 -999 ? O4 PO4 A 107 >SER.A 31 34.14 31.79 42.78 33.47 29.87 41.36 33.81 30.83 42.07 2 0 5.78 -999 ? O4 PO4 A 107 >ASP.A 32 37.21 28.41 44.31 38.11 27.09 45.73 37.66 27.75 45.02 2 0 8.21 -999 ? O4 PO4 A 107 >PRO.A 33 36.45 30.55 49.15 37.71 31.14 47.41 37.08 30.85 48.28 3 0 11.54 -999 ? O4 PO4 A 107 >GLN.A 34 40.21 27.30 49.71 40.01 25.25 50.26 40.11 26.27 49.98 2 0 13.05 -999 ? O4 PO4 A 107 >VAL.A 35 42.22 29.99 44.55 41.48 28.18 43.42 41.85 29.08 43.99 3 0 9.03 -999 ? O4 PO4 A 107 >ALA.A 36 40.77 33.47 43.83 39.27 33.65 43.34 40.02 33.56 43.58 2 0 9.97 -999 ? O4 PO4 A 107 >ASP.A 37 42.97 37.69 44.65 44.67 36.45 44.32 43.82 37.07 44.48 2 0 15.05 -999 ? O4 PO4 A 107 >ILE^A 38 38.40 39.71 43.18 38.43 41.02 42.70 38.42 40.36 42.94 3 0 15.43 -999 ? O4 PO4 A 107 >VAL^A 39 35.86 36.04 45.20 36.31 34.42 46.57 36.08 35.23 45.88 3 0 12.23 -999 ? O4 PO4 A 107 >LEU.A 40 32.35 36.88 42.08 33.24 38.70 41.27 32.79 37.79 41.67 3 0 12.79 -999 ? O4 PO4 A 107 >SER.A 41 29.79 33.81 44.69 28.18 35.14 45.95 28.98 34.47 45.32 2 0 14.47 -999 ? O4 PO4 A 107 >ASP.A 42 27.88 34.64 40.33 26.80 34.23 38.56 27.34 34.44 39.45 2 0 11.16 -999 ? O2 PO4 A 107 >MET.A 43 27.46 29.91 40.05 26.21 27.11 41.88 26.83 28.51 40.96 2 0 10.05 -999 ? O2 PO4 A 107 >SER.A 44 28.40 31.01 36.47 27.61 33.25 36.10 28.01 32.13 36.28 2 0 9.60 -999 ? O2 PO4 A 107 >ILE.A 45 32.09 33.30 38.55 32.39 34.74 38.83 32.24 34.02 38.69 3 0 8.33 -999 ? O2 PO4 A 107 >SER.A 46 34.71 29.50 37.37 34.97 28.77 35.12 34.84 29.14 36.25 2 0 -2.61 -999 ? O2 PO4 A 107s >ARG.A 47 36.69 24.80 41.25 34.43 23.05 40.00 35.56 23.93 40.63 2 0 -3.78 -999 ? O3 PO4 A 107s >GLN.A 48 41.42 29.24 38.51 43.39 28.75 39.22 42.41 29.00 38.87 2 0 8.03 -999 ? O4 PO4 A 107 >HIS.A 49 35.87 33.40 35.13 34.49 33.47 33.56 35.18 33.43 34.34 3 0 7.28 -999 ? O2 PO4 A 107 >ALA^A 50 40.14 35.56 34.93 39.18 36.75 34.63 39.66 36.15 34.78 2 0 11.05 -999 ? O1 PO4 A 107 >LYS^A 51 43.42 37.11 35.90 47.70 33.28 36.90 45.56 35.20 36.40 2 0 13.34 -999 ? O1 PO4 A 107 >ILE^A 52 42.99 41.75 36.69 41.83 42.67 36.67 42.41 42.21 36.68 3 0 17.25 -999 ? O1 PO4 A 107 >ILE^A 53 48.58 41.19 34.76 49.28 40.27 34.32 48.93 40.73 34.54 3 0 19.21 -999 ? O1 PO4 A 107 >ILE^A 54 47.93 46.31 37.76 47.11 46.57 38.15 47.52 46.44 37.96 3 0 23.29 -999 ? O1 PO4 A 107 >GLY.A 55 51.78 46.41 34.99 51.30 46.89 35.53 51.54 46.65 35.26 1 0 25.41 -999 ? O1 PO4 A 107 >ASN.A 56 55.49 48.67 37.00 55.62 47.26 38.61 55.55 47.96 37.80 2 0 28.69 -999 ? O1 PO4 A 107 >SER.A 59 48.72 49.37 31.71 50.97 48.65 31.43 49.84 49.01 31.57 2 0 27.09 -999 ? O1 PO4 A 107 >VAL^A 60 46.36 46.51 32.43 44.80 46.86 33.94 45.58 46.69 33.19 3 0 22.63 -999 ? O1 PO4 A 107 >LEU^A 61 47.26 42.22 30.67 48.81 42.50 29.10 48.03 42.36 29.88 3 0 20.68 -999 ? O1 PO4 A 107 >ILE^A 62 41.75 41.07 31.36 40.47 40.98 31.32 41.11 41.02 31.34 3 0 16.18 -999 ? O1 PO4 A 107 >GLU^A 63 45.44 35.45 31.06 47.41 35.48 31.81 46.43 35.47 31.43 2 0 14.80 -999 ? O1 PO4 A 107 >ASP^A 64 40.28 33.67 29.40 38.71 32.30 29.76 39.49 32.99 29.58 2 0 8.68 -999 ? O1 PO4 A 107 >LEU.A 65 42.11 31.29 34.49 43.46 32.62 35.52 42.79 31.96 35.00 3 0 8.58 -999 ? O1 PO4 A 107 >GLY.A 66 40.26 28.30 31.08 39.94 28.89 31.57 40.10 28.59 31.33 1 0 6.08 -999 ? O1 PO4 A 107 >SER.A 67 36.91 29.61 32.34 36.22 31.59 31.19 36.57 30.60 31.77 2 0 6.98 -999 ? O1 PO4 A 107 >LYS.A 68 33.69 27.71 31.56 30.26 23.73 33.43 31.97 25.72 32.49 2 0 5.53 -999 ? O2 PO4 A 107 >ASN.A 69 30.90 31.49 31.16 29.41 30.18 31.97 30.15 30.84 31.56 2 0 7.42 -999 ? O2 PO4 A 107 >GLY.A 70 34.75 32.93 28.88 34.37 33.13 29.60 34.56 33.03 29.24 1 0 9.66 -999 ? O1 PO4 A 107 >VAL.A 71 35.80 36.50 29.50 37.50 37.08 30.72 36.65 36.79 30.11 3 0 11.99 -999 ? O1 PO4 A 107 >ILE^A 72 32.24 39.08 27.52 31.05 38.97 26.45 31.64 39.02 26.99 3 0 15.76 -999 ? O2 PO4 A 107 >VAL^A 73 35.07 42.70 27.25 37.10 43.37 27.90 36.09 43.04 27.58 3 0 18.73 -999 ? O1 PO4 A 107 >GLU.A 74 34.11 47.31 26.32 33.06 49.12 26.54 33.58 48.21 26.43 2 0 24.65 -999 ? O2 PO4 A 107 >GLY.A 75 30.76 42.58 23.89 31.50 42.50 24.03 31.13 42.54 23.96 1 0 20.54 -999 ? O2 PO4 A 107 >ARG^A 76 36.80 42.65 21.54 37.15 45.02 23.53 36.97 43.84 22.54 2 0 22.40 -999 ? O1 PO4 A 107 >LYS^A 77 34.97 37.13 23.97 33.06 31.45 25.22 34.02 34.29 24.59 2 0 12.00 -999 ? O2 PO4 A 107 >ILE.A 78 39.56 38.22 25.48 39.76 38.84 26.77 39.66 38.53 26.12 3 0 15.86 -999 ? O1 PO4 A 107 >GLN^A 81 46.69 38.35 28.24 48.80 38.57 28.33 47.75 38.46 28.29 2 0 18.86 -999 ? O1 PO4 A 107 >SER^A 82 44.06 41.25 26.07 41.69 41.93 25.92 42.87 41.59 25.99 2 0 19.19 -999 ? O1 PO4 A 107 >THR^A 83 44.54 44.87 27.10 45.60 46.55 26.24 45.07 45.71 26.67 2 0 24.20 -999 ? O1 PO4 A 107 >LEU.A 84 41.60 45.34 30.72 39.66 45.13 31.65 40.63 45.23 31.18 3 0 20.07 -999 ? O1 PO4 A 107 >SER.A 85 41.31 49.89 29.63 42.09 50.41 27.38 41.70 50.15 28.50 2 0 26.25 -999 ? O1 PO4 A 107 >ALA.A 86 39.73 52.05 32.33 40.27 53.43 32.82 40.00 52.74 32.57 2 0 27.77 -999 ? O1 PO4 A 107 >ASN.A 87 35.71 53.68 31.43 36.58 55.19 32.67 36.15 54.43 32.05 2 0 29.07 -999 ? O2 PO4 A 107 >GLN.A 88 37.25 49.16 28.02 38.65 48.00 26.87 37.95 48.58 27.44 2 0 23.66 -999 ? O1 PO4 A 107 >VAL.A 89 32.71 46.60 31.09 30.52 46.77 31.35 31.61 46.68 31.22 3 0 21.02 -999 ? O2 PO4 A 107 >VAL^A 90 33.96 43.01 31.63 36.02 42.36 32.08 34.99 42.69 31.85 3 0 16.82 -999 ? O2 PO4 A 107 >ALA^A 91 31.38 40.18 31.80 30.34 40.02 30.69 30.86 40.10 31.24 2 0 15.16 -999 ? O2 PO4 A 107 >LEU^A 92 33.19 36.97 34.90 35.26 37.46 34.65 34.22 37.22 34.77 3 0 10.88 -999 ? O2 PO4 A 107 >GLY.A 93 29.19 34.66 33.69 29.29 35.53 33.49 29.24 35.10 33.59 1 0 10.01 -999 ? O2 PO4 A 107 >THR.A 94 26.30 36.91 34.69 24.95 35.55 35.63 25.63 36.23 35.16 2 0 13.11 -999 ? O2 PO4 A 107 >THR^A 95 28.60 39.16 36.70 29.50 38.81 38.65 29.05 38.98 37.68 2 0 13.57 -999 ? O2 PO4 A 107 >LEU^A 96 28.51 43.50 34.88 27.29 43.28 33.03 27.90 43.39 33.96 3 0 18.28 -999 ? O2 PO4 A 107 >PHE^A 97 34.68 43.14 36.66 36.83 41.79 35.50 35.76 42.47 36.08 3 0 16.12 -999 ? O2 PO4 A 107 >LEU^A 98 34.20 48.51 34.57 33.67 50.46 35.26 33.93 49.48 34.92 3 0 23.11 -999 ? O2 PO4 A 107 >LEU^A 99 39.49 48.99 35.59 40.60 47.34 36.53 40.05 48.16 36.06 3 0 22.42 -999 ? O1 PO4 A 107 >VAL^A 100 38.16 52.80 37.18 36.54 53.06 38.55 37.35 52.93 37.86 3 0 26.76 -999 ? O2 PO4 A 107 >ASP^A 101 42.12 54.82 35.87 44.15 55.44 36.04 43.13 55.13 35.96 2 0 30.38 -999 ? O1 PO4 A 107 >TYR^A 102 40.27 57.61 41.27 37.62 57.10 41.99 38.95 57.36 41.63 3 0 31.72 -999 ? O4 PO4 A 107 >ALA.A 103 44.68 59.73 37.42 44.54 59.94 35.90 44.61 59.83 36.66 2 0 34.84 -999 ? O1 PO4 A 107 >SER.B 3 37.46 70.16 32.56 37.48 68.81 34.58 37.47 69.48 33.57 2 0 42.54 -999 ? O2 PO4 A 107 >ARG^B 4 36.65 66.08 26.79 35.41 66.76 24.04 36.03 66.42 25.42 2 0 42.11 -999 ? O2 PO4 A 107 >PHE^B 5 32.31 66.35 33.64 33.35 67.13 36.13 32.83 66.74 34.88 3 0 40.38 -999 ? O2 PO4 A 107 >LEU^B 6 32.08 61.59 28.50 33.73 62.20 27.18 32.90 61.90 27.84 3 0 36.45 -999 ? O2 PO4 A 107 >LEU^B 7 26.97 60.31 30.70 25.63 59.77 32.40 26.30 60.04 31.55 3 0 34.87 -999 ? O2 PO4 A 107 >LYS^B 8 29.08 56.37 29.48 31.09 51.76 27.83 30.09 54.07 28.66 2 0 26.85 -999 ? O2 PO4 A 107 >VAL^B 9 26.03 54.13 29.13 24.14 54.58 28.12 25.08 54.35 28.62 3 0 30.36 -999 ? O2 PO4 A 107 >LEU.B 10 27.62 50.47 31.86 29.17 51.47 33.05 28.40 50.97 32.45 3 0 25.53 -999 ? O2 PO4 A 107 >ALA.B 11 26.23 47.70 28.41 25.86 48.01 26.92 26.04 47.85 27.67 2 0 24.93 -999 ? O2 PO4 A 107 >GLY.B 12 27.77 44.24 29.12 27.42 44.44 28.41 27.60 44.34 28.76 1 0 20.22 -999 ? O2 PO4 A 107 >ALA.B 13 26.93 42.78 25.67 25.47 42.36 25.39 26.20 42.57 25.53 2 0 21.13 -999 ? O2 PO4 A 107 >ASN.B 14 27.40 46.03 22.76 26.07 47.14 24.00 26.74 46.59 23.38 2 0 25.36 -999 ? O2 PO4 A 107 >ILE.B 15 31.44 49.33 22.41 32.73 49.63 21.80 32.09 49.48 22.10 3 0 27.04 -999 ? O2 PO4 A 107 >GLY.B 16 28.37 51.17 25.53 29.06 51.32 25.06 28.71 51.25 25.29 1 0 27.56 -999 ? O2 PO4 A 107 >ALA.B 17 28.16 54.67 24.00 27.05 55.13 23.06 27.60 54.90 23.53 2 0 32.35 -999 ? O2 PO4 A 107 >GLU^B 18 31.51 58.31 27.13 33.58 57.76 27.49 32.55 58.03 27.31 2 0 32.50 -999 ? O2 PO4 A 107 >PHE^B 19 26.09 62.52 24.50 25.10 64.60 22.99 25.59 63.56 23.74 3 0 40.10 -999 ? O2 PO4 A 107 >HIS^B 20 31.55 66.55 25.41 32.39 68.44 25.79 31.97 67.50 25.60 3 0 42.46 -999 ? O2 PO4 A 107 >LEU^B 21 27.95 66.19 29.94 26.73 64.43 30.34 27.34 65.31 30.14 3 0 39.96 -999 ? O2 PO4 A 107 >ASP.B 22 28.50 71.20 26.69 28.83 70.36 24.81 28.66 70.78 25.75 2 0 45.70 -999 ? O2 PO4 A 107 >SER.B 23 30.00 72.70 30.58 31.82 74.18 29.98 30.91 73.44 30.28 2 0 48.22 -999 ? O2 PO4 A 107 >GLY.B 24 27.13 74.99 31.65 27.03 74.23 31.42 27.08 74.61 31.54 1 0 49.31 -999 ? O2 PO4 A 107 >LYS.B 25 24.56 72.59 30.14 26.17 73.37 23.98 25.36 72.98 27.06 2 0 49.17 -999 ? O2 PO4 A 107 >THR^B 26 21.65 70.56 31.48 20.01 71.38 32.73 20.83 70.97 32.11 2 0 47.32 -999 ? O2 PO4 A 107 >TYR^B 27 23.01 66.84 29.07 24.93 68.11 27.47 23.97 67.48 28.27 3 0 43.07 -999 ? O2 PO4 A 107 >ILE^B 28 16.21 65.38 30.64 15.19 65.97 30.77 15.70 65.67 30.70 3 0 43.79 -999 ? O2 PO4 A 107 >VAL^B 29 18.14 61.24 31.09 19.97 60.25 31.78 19.05 60.75 31.43 3 0 37.87 -999 ? O2 PO4 A 107 >GLY^B 30 14.95 59.28 30.38 15.51 59.12 29.76 15.23 59.20 30.07 1 0 38.58 -999 ? O2 PO4 A 107 >SER.B 31 13.20 56.78 28.15 11.28 56.22 29.60 12.24 56.50 28.88 2 0 38.23 -999 ? O2 PO4 A 107 >ASP.B 32 9.93 59.92 26.75 8.59 60.77 25.42 9.26 60.34 26.09 2 0 44.23 -999 ? O2 PO4 A 107 >PRO.B 33 11.93 58.72 21.78 12.45 60.22 23.42 12.19 59.47 22.60 3 0 42.00 -999 ? O2 PO4 A 107 >GLN.B 34 8.68 62.62 21.31 6.81 63.09 20.50 7.74 62.85 20.90 2 0 48.42 -999 ? O2 PO4 A 107 >VAL.B 35 11.40 64.92 26.24 9.48 64.34 27.29 10.44 64.63 26.76 3 0 46.02 -999 ? O2 PO4 A 107 >ALA.B 36 14.82 63.34 27.08 14.86 61.88 27.56 14.84 62.61 27.32 2 0 41.35 -999 ? O2 PO4 A 107 >ASP.B 37 19.18 65.44 26.28 17.96 67.16 26.70 18.57 66.30 26.49 2 0 44.91 -999 ? O2 PO4 A 107 >ILE^B 38 21.08 60.92 27.86 22.22 61.04 28.39 21.65 60.98 28.13 3 0 37.67 -999 ? O2 PO4 A 107 >VAL^B 39 17.43 58.33 25.89 15.85 59.06 24.57 16.64 58.69 25.23 3 0 38.38 -999 ? O2 PO4 A 107 >LEU.B 40 18.14 54.25 28.11 20.18 54.20 27.37 19.16 54.23 27.74 3 0 32.76 -999 ? O2 PO4 A 107 >SER.B 41 14.09 52.94 25.99 13.15 54.17 24.14 13.62 53.56 25.06 2 0 36.90 -999 ? O2 PO4 A 107 >ASP.B 42 15.48 50.64 29.91 15.29 49.68 31.78 15.39 50.16 30.84 2 0 30.37 -999 ? O2 PO4 A 107 >SER.B 44 12.07 50.88 34.26 14.33 50.09 34.29 13.20 50.49 34.28 2 0 31.06 -999 ? O2 PO4 A 107 >ILE.B 45 14.54 54.65 32.24 15.89 55.13 31.93 15.22 54.89 32.08 3 0 34.53 -999 ? O2 PO4 A 107 >SER.B 46 10.83 57.25 33.53 10.62 57.36 35.94 10.73 57.31 34.73 2 0 39.00 -999 ? O2 PO4 A 107 >ARG.B 47 6.57 59.51 29.17 5.81 62.50 28.83 6.19 61.00 29.00 2 0 46.57 -999 ? O2 PO4 A 107 >GLN.B 48 11.30 64.31 31.09 11.17 66.45 31.11 11.23 65.38 31.10 2 0 46.53 -999 ? O2 PO4 A 107 >HIS.B 49 14.76 58.02 35.75 14.73 56.51 37.20 14.75 57.27 36.48 3 0 36.56 -999 ? O2 PO4 A 107 >ALA^B 50 17.03 62.43 36.09 18.25 61.54 36.37 17.64 61.98 36.23 2 0 38.65 -999 ? O2 PO4 A 107 >LYS^B 51 18.47 65.83 35.33 14.71 70.55 35.23 16.59 68.19 35.28 2 0 -48.32 -999 ? O2 PO4 A 107s >ILE^B 52 22.98 65.23 34.28 23.94 64.03 34.27 23.46 64.63 34.28 3 0 39.78 -999 ? O2 PO4 A 107 >ILE^B 53 22.93 70.77 36.42 22.16 72.15 36.35 22.54 71.46 36.38 3 0 46.58 -999 ? O2 PO4 A 107 >ILE.B 54 27.89 69.72 33.34 28.59 69.88 32.86 28.24 69.80 33.10 3 0 43.92 -999 ? O2 PO4 A 107 >GLY.B 55 28.97 73.34 36.18 29.22 72.98 35.48 29.09 73.16 35.83 1 0 47.24 -999 ? O2 PO4 A 107 >ASN.B 56 31.19 77.21 34.65 29.37 77.49 33.52 30.28 77.35 34.09 2 0 51.39 -999 ? O2 PO4 A 107 >ASP.B 57 33.43 75.00 38.60 31.44 74.23 38.92 32.44 74.62 38.76 2 0 48.00 -999 ? O2 PO4 A 107 >ASN.B 58 36.28 70.56 37.91 37.01 68.52 38.22 36.64 69.54 38.07 2 0 42.25 -999 ? O2 PO4 A 107 >SER.B 59 31.43 70.17 39.10 29.90 72.03 39.72 30.66 71.10 39.41 2 0 45.99 -999 ? O2 PO4 A 107 >VAL^B 60 28.34 68.01 38.20 28.60 66.51 36.57 28.47 67.26 37.39 3 0 41.30 -999 ? O2 PO4 A 107 >LEU^B 61 24.22 69.06 40.31 24.98 70.52 41.75 24.60 69.79 41.03 3 0 44.75 -999 ? O2 PO4 A 107 >ILE^B 62 22.83 63.56 39.26 22.72 62.17 39.28 22.77 62.87 39.27 3 0 38.39 -999 ? O2 PO4 A 107 >GLU^B 63 17.03 67.39 40.83 15.80 68.93 40.09 16.41 68.16 40.46 2 0 46.57 -999 ? O2 PO4 A 107 >ASP^B 64 15.67 62.23 41.98 14.11 60.76 41.97 14.89 61.50 41.97 2 0 40.31 -999 ? O2 PO4 A 107 >LEU.B 65 12.79 64.40 37.20 14.23 65.85 36.39 13.51 65.12 36.79 3 0 -43.98 -999 ? O2 PO4 A 107s >GLY.B 66 10.13 62.34 40.86 10.64 61.98 40.32 10.39 62.16 40.59 1 0 43.60 -999 ? O2 PO4 A 107 >SER.B 67 11.07 59.06 39.22 13.34 58.52 39.82 12.20 58.79 39.52 2 0 38.56 -999 ? O2 PO4 A 107 >ASN.B 69 13.12 53.03 39.68 11.68 51.62 39.01 12.40 52.33 39.35 2 0 34.04 -999 ? O2 PO4 A 107 >GLY.B 70 14.71 56.88 42.01 14.85 56.50 41.31 14.78 56.69 41.66 1 0 36.74 -999 ? O2 PO4 A 107 >VAL.B 71 18.31 57.82 41.26 18.92 59.64 40.19 18.62 58.73 40.72 3 0 36.25 -999 ? O2 PO4 A 107 >ILE^B 72 20.83 54.16 42.83 20.53 52.92 43.60 20.68 53.54 43.22 3 0 31.22 -999 ? O2 PO4 A 107 >VAL^B 73 24.55 57.11 42.87 25.05 59.22 42.60 24.80 58.17 42.74 3 0 33.84 -999 ? O2 PO4 A 107 >GLU.B 74 29.90 55.32 44.58 30.58 53.96 43.13 30.24 54.64 43.85 2 0 28.70 -999 ? O2 PO4 A 107 >GLY.B 75 25.07 52.56 45.86 24.86 53.30 45.74 24.97 52.93 45.80 1 0 29.44 -999 ? O2 PO4 A 107 >LYS^B 77 19.45 56.43 46.59 13.37 57.03 45.78 16.41 56.73 46.18 2 0 38.38 -999 ? O2 PO4 A 107 >ILE.B 78 20.43 61.10 45.35 20.84 61.49 44.10 20.64 61.30 44.73 3 0 38.48 -999 ? O2 PO4 A 107 >HIS.B 80 14.75 66.59 47.01 12.90 66.50 48.00 13.83 66.55 47.51 3 0 46.52 -999 ? O2 PO4 A 107 >GLN^B 81 20.99 68.30 42.94 20.74 70.27 42.16 20.86 69.29 42.55 2 0 46.33 -999 ? O2 PO4 A 107 >SER^B 82 23.39 65.19 44.71 24.67 63.20 45.12 24.03 64.19 44.91 2 0 39.12 -999 ? O2 PO4 A 107 >THR.B 83 26.91 65.85 43.51 28.26 66.42 45.12 27.58 66.14 44.32 2 0 41.49 -999 ? O2 PO4 A 107 >LEU.B 84 27.24 63.15 39.64 26.84 61.27 38.57 27.04 62.21 39.11 3 0 36.67 -999 ? O2 PO4 A 107 >SER.B 85 31.85 62.93 40.52 32.42 62.28 42.87 32.14 62.60 41.70 2 0 36.57 -999 ? O2 PO4 A 107 >ALA.B 86 34.44 61.22 38.33 35.91 61.72 38.26 35.17 61.47 38.29 2 0 35.42 -999 ? O2 PO4 A 107 >ASN.B 87 35.55 57.10 38.96 37.31 57.38 37.78 36.43 57.24 38.37 2 0 31.17 -999 ? O2 PO4 A 107 >GLN.B 88 30.98 58.63 42.13 29.98 60.09 43.35 30.48 59.36 42.74 2 0 34.74 -999 ? O2 PO4 A 107 >VAL^B 89 28.16 54.86 38.80 28.50 52.72 38.24 28.33 53.79 38.52 3 0 28.15 -999 ? O2 PO4 A 107 >VAL^B 90 24.50 55.89 38.55 23.96 57.99 38.21 24.23 56.94 38.38 3 0 32.25 -999 ? O2 PO4 A 107 >ALA^B 91 21.58 53.37 38.39 21.44 52.17 39.37 21.51 52.77 38.88 2 0 29.01 -999 ? O2 PO4 A 107 >LEU^B 92 18.36 55.62 35.71 18.99 57.68 35.97 18.67 56.65 35.84 3 0 34.06 -999 ? O2 PO4 A 107 >GLY.B 93 16.00 51.54 36.74 16.87 51.62 36.88 16.44 51.58 36.81 1 0 31.12 -999 ? O2 PO4 A 107 >THR.B 94 18.05 48.56 35.36 16.64 47.20 34.40 17.35 47.88 34.88 2 0 27.35 -999 ? O2 PO4 A 107 >THR^B 95 20.50 50.76 33.34 20.26 51.63 31.39 20.38 51.20 32.36 2 0 29.26 -999 ? O2 PO4 A 107 >LEU^B 96 24.80 50.65 35.11 24.56 49.40 36.89 24.68 50.03 36.00 3 0 25.52 -999 ? O2 PO4 A 107 >PHE^B 97 23.59 55.95 32.90 21.07 55.67 31.76 22.33 55.81 32.33 3 0 31.98 -999 ? O2 PO4 A 107 >LEU^B 98 30.49 55.20 33.96 32.46 54.85 34.84 31.48 55.03 34.40 3 0 28.81 -999 ? O2 PO4 A 107 >LEU^B 99 30.20 60.69 35.97 30.23 62.86 35.55 30.22 61.77 35.76 3 0 35.61 -999 ? O2 PO4 A 107 >VAL^B 100 33.86 60.08 33.05 34.68 58.78 31.46 34.27 59.43 32.26 3 0 33.24 -999 ? O2 PO4 A 107 >ASP^B 101 36.02 63.64 35.14 36.94 65.56 35.51 36.48 64.60 35.33 2 0 39.25 -999 ? O2 PO4 A 107 >TYR^B 102 39.29 62.71 29.81 38.82 60.08 29.02 39.06 61.40 29.41 3 0 35.92 -999 ? O2 PO4 A 107 >ALA.B 103 40.67 67.13 33.97 40.59 67.09 35.51 40.63 67.11 34.74 2 0 41.17 -999 ? O2 PO4 A 107