REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-JUL-07 2QSV COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL PART: RESIDUES 143-362; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PORPHYROMONAS GINGIVALIS; SOURCE 3 ORGANISM_TAXID: 242619; SOURCE 4 STRAIN: W83; SOURCE 5 ATCC: BAA-308; SOURCE 6 GENE: PG_0320; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR T.A.BINKOWSKI,E.DUGGAN,M.SHUI,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 16 8 HET MSE A 73 8 HET MSE A 77 8 HET MSE A 100 8 HET MSE A 120 8 HET MSE A 128 8 HET MSE A 188 8 HET SO4 A 221 5 HET NA A 222 1 >GLY.A 1 -37.24 58.04 -3.82 -36.45 58.07 -4.01 -36.84 58.05 -3.91 1 0 26.22 -999 ? O2 SO4 A 221 >PRO.A 2 -39.05 61.58 -5.37 -37.24 60.37 -5.93 -38.15 60.98 -5.65 3 0 28.30 -999 ? O2 SO4 A 221 >LEU^A 3 -34.78 63.99 -3.53 -34.11 65.96 -2.83 -34.45 64.97 -3.18 3 0 25.26 -999 ? O2 SO4 A 221 >GLN^A 4 -29.20 61.46 -7.24 -28.73 61.66 -9.35 -28.97 61.56 -8.29 2 0 23.37 -999 ? O2 SO4 A 221 >VAL^A 5 -28.13 63.91 -3.23 -28.86 63.26 -1.22 -28.49 63.58 -2.23 3 0 19.54 -999 ? O2 SO4 A 221 >SER.A 6 -24.47 64.83 -3.91 -24.43 67.06 -2.89 -24.45 65.94 -3.40 2 0 19.01 -999 ? O2 SO4 A 221 >ASN.A 7 -22.45 64.31 0.12 -21.02 65.22 -1.15 -21.73 64.77 -0.51 2 0 15.06 -999 ? O2 SO4 A 221 >ALA.A 8 -24.51 60.74 1.96 -24.15 59.26 1.96 -24.33 60.00 1.96 2 0 12.46 -999 ? O2 SO4 A 221 >ARG^A 9 -20.81 59.47 6.44 -21.19 59.20 9.50 -21.00 59.34 7.97 2 0 8.55 -999 ? O4 SO4 A 221 >LEU^A 10 -22.20 67.27 4.81 -23.32 68.01 3.06 -22.76 67.64 3.93 3 0 15.82 -999 ? O2 SO4 A 221 >LEU^A 11 -17.02 65.93 6.83 -15.52 65.21 8.29 -16.27 65.57 7.56 3 0 10.40 -999 ? O4 SO4 A 221 >PHE.A 12 -19.00 71.85 9.18 -21.36 73.21 8.47 -20.18 72.53 8.82 3 0 18.10 -999 ? O4 SO4 A 221 >PRO.A 13 -13.68 73.21 7.85 -14.01 71.08 8.57 -13.84 72.14 8.21 3 0 16.42 -999 ? O4 SO4 A 221 >ILE.A 14 -10.34 70.44 12.63 -9.29 69.74 12.99 -9.81 70.09 12.81 3 0 15.11 -999 ? O4 SO4 A 221 >SER.A 15 -13.27 73.82 13.98 -14.89 73.85 12.15 -14.08 73.84 13.06 2 0 18.33 -999 ? O4 SO4 A 221 >MET?A 16 -13.17 75.95 17.09 -9.35 77.56 17.82 -11.26 76.75 17.46 2 0 23.65 -999 ? O4 SO4 A 221 >PRO.A 17 -15.71 76.64 20.65 -15.76 77.09 18.46 -15.74 76.86 19.55 3 0 23.47 -999 ? O4 SO4 A 221 >GLU.A 18 -15.56 82.29 18.80 -17.46 83.32 18.86 -16.51 82.81 18.83 2 0 29.37 -999 ? O4 SO4 A 221 >ASP.A 19 -14.34 78.01 13.08 -12.28 78.11 13.56 -13.31 78.06 13.32 2 0 22.72 -999 ? O4 SO4 A 221 >GLU.A 20 -17.24 82.59 10.65 -18.48 84.19 10.02 -17.86 83.39 10.33 2 0 28.88 -999 ? O4 SO4 A 221 >GLY.A 21 -17.46 77.46 7.65 -18.23 77.84 7.74 -17.85 77.65 7.69 1 0 22.15 -999 ? O4 SO4 A 221 >VAL^A 22 -19.77 76.09 5.03 -20.23 77.25 3.18 -20.00 76.67 4.10 3 0 22.58 -999 ? O4 SO4 A 221 >VAL^A 23 -20.68 72.69 3.66 -20.18 70.81 4.71 -20.43 71.75 4.19 3 0 18.20 -999 ? O2 SO4 A 221 >ARG^A 24 -22.06 73.79 -3.31 -20.76 76.54 -3.79 -21.41 75.16 -3.55 2 0 25.12 -999 ? O2 SO4 A 221 >LEU^A 25 -26.13 69.27 0.44 -26.98 67.29 0.56 -26.56 68.28 0.50 3 0 19.61 -999 ? O2 SO4 A 221 >VAL^A 26 -26.49 69.48 -4.18 -25.54 70.08 -6.08 -26.02 69.78 -5.13 3 0 22.82 -999 ? O2 SO4 A 221 >VAL^A 27 -29.97 67.97 -4.43 -31.14 68.71 -2.70 -30.55 68.34 -3.56 3 0 24.02 -999 ? O2 SO4 A 221 >ASN^A 28 -30.42 66.29 -8.63 -29.43 64.57 -7.86 -29.92 65.43 -8.25 2 0 23.81 -999 ? O2 SO4 A 221 >ASN^A 29 -36.02 67.22 -9.16 -38.04 66.57 -9.49 -37.03 66.90 -9.33 2 0 31.72 -999 ? O2 SO4 A 221 >THR.A 30 -34.72 62.80 -10.85 -33.50 61.00 -10.51 -34.11 61.90 -10.68 2 0 27.29 -999 ? O2 SO4 A 221 >ASP.A 31 -38.78 60.44 -10.82 -37.30 59.44 -9.67 -38.04 59.94 -10.24 2 0 29.40 -999 ? O2 SO4 A 221 >GLU.A 32 -41.44 61.08 -15.04 -39.71 61.13 -16.29 -40.57 61.10 -15.66 2 0 35.64 -999 ? O2 SO4 A 221 >SER.A 33 -42.38 65.90 -12.41 -44.71 66.59 -12.22 -43.55 66.24 -12.31 2 0 38.41 -999 ? O2 SO4 A 221 >ASP.A 34 -43.66 69.31 -9.29 -43.58 70.96 -10.61 -43.62 70.13 -9.95 2 0 38.28 -999 ? O2 SO4 A 221 >LEU^A 35 -39.38 66.96 -6.12 -39.12 64.81 -5.95 -39.25 65.89 -6.03 3 0 30.78 -999 ? O2 SO4 A 221 >GLN^A 36 -43.35 70.95 -1.81 -43.42 72.71 -3.01 -43.38 71.83 -2.41 2 0 36.06 -999 ? O2 SO4 A 221 >VAL^A 37 -38.83 69.58 -0.79 -36.89 68.91 -1.57 -37.86 69.24 -1.18 3 0 29.26 -999 ? O2 SO4 A 221 >ALA^A 38 -38.72 70.52 2.87 -40.00 70.46 3.68 -39.36 70.49 3.27 2 0 30.68 -999 ? O2 SO4 A 221 >VAL^A 39 -35.62 70.43 5.07 -33.60 71.26 4.81 -34.61 70.85 4.94 3 0 26.29 -999 ? O2 SO4 A 221 >VAL^A 40 -37.56 69.25 8.12 -38.73 67.51 7.39 -38.14 68.38 7.76 3 0 27.05 -999 ? NA NA A 222 >SER^A 41 -34.65 69.07 10.61 -34.12 67.88 12.67 -34.39 68.47 11.64 2 0 22.94 -999 ? NA NA A 222 >LEU.A 42 -31.10 72.31 10.63 -31.01 73.75 9.01 -31.06 73.03 9.82 3 0 24.72 -999 ? O4 SO4 A 221 >PRO.A 43 -27.16 69.04 10.91 -28.65 69.96 12.28 -27.90 69.50 11.59 3 0 20.10 -999 ? O4 SO4 A 221 >SER.A 44 -28.05 72.11 15.98 -26.71 70.98 17.62 -27.38 71.55 16.80 2 0 21.49 -999 ? NA NA A 222 >PHE.A 45 -23.30 71.35 14.38 -23.13 68.83 13.09 -23.22 70.09 13.73 3 0 17.88 -999 ? O4 SO4 A 221 >VAL^A 46 -25.74 74.64 11.33 -25.90 72.83 10.04 -25.82 73.74 10.69 3 0 21.89 -999 ? O4 SO4 A 221 >SER^A 47 -27.69 77.48 9.69 -27.64 79.54 10.91 -27.67 78.51 10.30 2 0 27.75 -999 ? O4 SO4 A 221 >LEU.A 48 -30.02 75.73 6.14 -30.06 74.80 4.15 -30.04 75.26 5.14 3 0 26.02 -999 ? O4 SO4 A 221 >ASP.A 49 -31.99 81.22 4.88 -31.31 82.20 6.65 -31.65 81.71 5.76 2 0 32.07 -999 ? O4 SO4 A 221 >ASP.A 50 -31.88 77.26 0.96 -32.71 77.05 -0.98 -32.30 77.15 -0.01 2 0 30.18 -999 ? O2 SO4 A 221 >ARG.A 51 -34.87 75.71 7.74 -35.33 73.60 9.88 -35.10 74.65 8.81 2 0 28.29 -999 ? O4 SO4 A 221 >ALA^A 52 -38.60 75.05 1.90 -39.81 75.50 2.75 -39.21 75.27 2.32 2 0 33.44 -999 ? O2 SO4 A 221 >PHE^A 53 -35.93 74.06 -1.93 -34.30 71.88 -1.31 -35.11 72.97 -1.62 3 0 29.28 -999 ? O2 SO4 A 221 >ARG^A 54 -43.13 74.50 -5.23 -46.20 74.55 -4.84 -44.66 74.53 -5.04 2 0 39.78 -999 ? O2 SO4 A 221 >LEU^A 55 -36.79 70.54 -7.03 -34.73 70.35 -6.45 -35.76 70.44 -6.74 3 0 30.32 -999 ? O2 SO4 A 221 >GLN.A 56 -37.81 73.74 -11.75 -39.71 74.68 -11.38 -38.76 74.21 -11.57 2 0 37.53 -999 ? O2 SO4 A 221 >ALA.A 57 -36.09 68.44 -12.92 -36.60 68.52 -14.36 -36.35 68.48 -13.64 2 0 34.26 -999 ? O2 SO4 A 221 >ARG.A 58 -32.70 66.46 -16.14 -31.11 65.46 -18.59 -31.90 65.96 -17.37 2 0 32.87 -999 ? O2 SO4 A 221 >GLU.A 59 -27.74 67.52 -12.03 -28.08 66.50 -13.89 -27.91 67.01 -12.96 2 0 28.02 -999 ? O2 SO4 A 221 >PRO.A 60 -33.12 70.60 -10.22 -30.85 70.85 -10.15 -31.98 70.72 -10.19 3 0 29.73 -999 ? O2 SO4 A 221 >ARG^A 61 -32.57 73.99 -3.73 -34.68 76.08 -4.57 -33.63 75.04 -4.15 2 0 31.95 -999 ? O2 SO4 A 221 >GLU^A 62 -25.83 73.92 -5.62 -24.12 75.02 -6.26 -24.97 74.47 -5.94 2 0 26.23 -999 ? O2 SO4 A 221 >LEU^A 63 -28.69 72.89 0.64 -30.79 72.30 0.23 -29.74 72.60 0.43 3 0 24.70 -999 ? O2 SO4 A 221 >ASN^A 64 -24.56 77.08 1.26 -24.18 76.97 -0.84 -24.37 77.02 0.21 2 0 25.55 -999 ? O2 SO4 A 221 >LEU^A 65 -25.03 73.38 5.95 -26.15 71.66 5.19 -25.59 72.52 5.57 3 0 21.10 -999 ? O4 SO4 A 221 >SER^A 66 -23.24 77.50 7.49 -23.67 79.57 6.33 -23.46 78.54 6.91 2 0 26.13 -999 ? O4 SO4 A 221 >LEU^A 67 -20.00 76.33 10.85 -19.06 74.98 12.32 -19.53 75.65 11.59 3 0 20.91 -999 ? O4 SO4 A 221 >ALA.A 68 -23.14 78.09 13.77 -24.59 78.60 13.47 -23.86 78.34 13.62 2 0 25.74 -999 ? O4 SO4 A 221 >VAL.A 69 -21.80 76.40 16.90 -19.89 75.37 17.45 -20.85 75.88 17.18 3 0 22.77 -999 ? O4 SO4 A 221 >PRO.A 70 -25.19 74.78 19.18 -23.80 76.53 19.29 -24.49 75.66 19.23 3 0 24.76 -999 ? O4 SO4 A 221 >ARG.A 71 -22.81 82.47 23.66 -22.53 85.26 22.41 -22.67 83.86 23.04 2 0 33.45 -999 ? O4 SO4 A 221 >ASN.A 72 -22.44 76.59 26.61 -22.49 78.63 27.35 -22.46 77.61 26.98 2 0 30.27 -999 ? NA NA A 222 >MET?A 73 -21.49 73.32 23.02 -21.91 71.70 19.05 -21.70 72.51 21.04 2 0 20.42 -999 ? O4 SO4 A 221 >PRO.A 74 -20.34 69.72 25.18 -19.27 71.46 24.24 -19.81 70.59 24.71 3 0 21.64 -999 ? NA NA A 222 >PRO.A 75 -14.30 70.46 23.83 -16.17 70.20 22.63 -15.24 70.33 23.23 3 0 20.07 -999 ? O4 SO4 A 221 >GLY^A 76 -16.01 66.42 20.50 -16.12 67.06 19.95 -16.06 66.74 20.22 1 0 15.51 -999 ? O4 SO4 A 221 >MET?A 77 -17.24 64.85 17.25 -16.09 64.10 14.09 -16.67 64.47 15.67 2 0 9.87 -999 ? O4 SO4 A 221 >LYS^A 78 -20.83 65.89 16.53 -20.06 67.98 21.42 -20.45 66.94 18.98 2 0 17.94 -999 ? NA NA A 222 >ASP^A 79 -22.67 62.31 14.11 -20.62 61.84 14.12 -21.65 62.07 14.11 2 0 10.51 -999 ? O4 SO4 A 221 >GLU^A 80 -26.43 66.53 15.58 -27.29 68.27 16.46 -26.86 67.40 16.02 2 0 19.19 -999 ? NA NA A 222 >PRO^A 81 -30.38 63.60 12.04 -28.50 64.53 11.12 -29.44 64.07 11.58 3 0 17.18 -999 ? NA NA A 222 >LEU^A 82 -29.17 67.57 6.77 -29.56 69.28 5.52 -29.37 68.42 6.14 3 0 20.60 -999 ? O2 SO4 A 221 >VAL^A 83 -33.57 65.55 7.30 -34.57 64.37 8.87 -34.07 64.96 8.08 3 0 21.86 -999 ? NA NA A 222 >LEU^A 84 -34.17 65.66 2.59 -32.53 67.01 2.17 -33.35 66.34 2.38 3 0 23.17 -999 ? O2 SO4 A 221 >GLU^A 85 -41.24 65.34 3.95 -42.65 66.36 5.12 -41.94 65.85 4.53 2 0 30.17 -999 ? NA NA A 222 >VAL^A 86 -39.82 64.91 -0.40 -38.54 64.34 -2.04 -39.18 64.62 -1.22 3 0 28.52 -999 ? O2 SO4 A 221 >THR^A 87 -43.41 65.08 -1.72 -44.36 66.45 -0.32 -43.89 65.76 -1.02 2 0 33.59 -999 ? O2 SO4 A 221 >SER.A 88 -44.28 64.43 -5.39 -44.67 62.85 -7.24 -44.48 63.64 -6.32 2 0 35.10 -999 ? O2 SO4 A 221 >PRO.A 89 -46.12 68.34 -6.46 -46.82 66.22 -5.97 -46.47 67.28 -6.21 3 0 37.49 -999 ? O2 SO4 A 221 >GLU.A 90 -49.32 64.87 -10.78 -49.97 66.69 -9.88 -49.65 65.78 -10.33 2 0 41.79 -999 ? O2 SO4 A 221 >THR.A 91 -47.32 60.24 -8.40 -45.71 59.44 -9.73 -46.51 59.85 -9.07 2 0 36.54 -999 ? O2 SO4 A 221 >GLY.A 92 -47.75 59.57 -4.67 -47.66 60.41 -4.92 -47.71 59.99 -4.80 1 0 36.25 -999 ? NA NA A 222 >LYS.A 93 -46.38 61.62 -1.80 -49.34 66.04 -0.19 -47.86 63.83 -1.00 2 0 37.46 -999 ? NA NA A 222 >LYS^A 94 -43.53 60.86 0.57 -45.48 63.69 4.88 -44.51 62.27 2.73 2 0 31.43 -999 ? NA NA A 222 >ALA^A 95 -39.98 59.75 0.86 -39.11 59.40 -0.32 -39.55 59.57 0.27 2 0 26.90 -999 ? O2 SO4 A 221 >VAL^A 96 -37.91 60.89 3.85 -38.68 61.52 5.83 -38.29 61.20 4.84 3 0 24.40 -999 ? NA NA A 222 >ASP^A 97 -33.56 60.37 2.49 -33.27 58.27 2.32 -33.42 59.32 2.40 2 0 20.46 -999 ? O2 SO4 A 221 >SER^A 98 -31.25 62.12 5.85 -30.90 60.61 7.65 -31.07 61.36 6.75 2 0 17.17 -999 ? NA NA A 222 >VAL^A 99 -27.68 63.22 5.22 -26.88 64.34 3.48 -27.28 63.78 4.35 3 0 16.39 -999 ? O2 SO4 A 221 >MET?A 100 -25.35 62.90 8.21 -25.66 61.82 11.49 -25.50 62.36 9.85 2 0 13.19 -999 ? NA NA A 222 >VAL^A 101 -23.54 66.13 9.01 -24.44 68.07 8.44 -23.99 67.10 8.73 3 0 15.55 -999 ? O4 SO4 A 221 >SER^A 102 -20.29 65.81 11.07 -20.08 63.42 10.90 -20.19 64.62 10.99 2 0 10.27 -999 ? O4 SO4 A 221 >LEU^A 103 -19.22 69.51 13.66 -18.59 71.54 14.16 -18.90 70.52 13.91 3 0 16.35 -999 ? O4 SO4 A 221 >PRO^A 104 -14.20 67.47 12.26 -15.46 67.93 14.16 -14.83 67.70 13.21 3 0 12.56 -999 ? O4 SO4 A 221 >LEU^A 105 -16.71 70.82 17.96 -17.31 72.83 18.76 -17.01 71.82 18.36 3 0 18.67 -999 ? O4 SO4 A 221 >VAL.A 106 -12.09 71.22 19.23 -10.53 71.07 17.60 -11.31 71.15 18.42 3 0 17.87 -999 ? O4 SO4 A 221 >ASP.A 107 -9.99 73.10 23.24 -10.77 71.56 24.51 -10.38 72.33 23.87 2 0 21.91 -999 ? O4 SO4 A 221 >ASN~A 108 -11.22 78.34 22.24 -10.44 80.29 21.78 -10.83 79.31 22.01 2 0 27.55 -999 ? O4 SO4 A 221 >PHE~A 109 -6.09 74.19 21.68 -6.91 71.49 21.71 -6.50 72.84 21.70 3 0 22.05 -999 ? O4 SO4 A 221 >PRO~A 110 -5.85 80.26 20.03 -5.65 79.60 22.21 -5.75 79.93 21.12 3 0 27.85 -999 ? O4 SO4 A 221 >ALA~A 111 -7.61 80.74 25.44 -9.12 80.85 25.39 -8.36 80.79 25.42 2 0 29.97 -999 ? O4 SO4 A 221 >LEU~A 112 -6.40 76.30 26.93 -8.39 75.38 27.00 -7.40 75.84 26.97 3 0 27.24 -999 ? O4 SO4 A 221 >THR~A 113 -2.71 77.62 29.21 -3.08 78.39 31.19 -2.90 78.01 30.20 2 0 32.95 -999 ? O4 SO4 A 221 >ALA~A 114 -0.25 74.68 29.32 1.30 74.82 29.27 0.53 74.75 29.30 2 0 31.10 -999 ? O4 SO4 A 221 >ALA~A 115 -1.48 73.79 32.85 -1.38 74.69 34.11 -1.43 74.24 33.48 2 0 33.25 -999 ? O4 SO4 A 221 >GLN~A 116 -5.91 75.56 32.08 -7.02 77.20 31.31 -6.47 76.38 31.69 2 0 31.20 -999 ? O4 SO4 A 221 >THR~A 117 -3.96 71.06 28.35 -3.45 72.65 26.93 -3.70 71.85 27.64 2 0 26.18 -999 ? O4 SO4 A 221 >GLY.A 118 -2.57 67.58 27.83 -2.55 68.10 27.18 -2.56 67.84 27.50 1 0 24.30 -999 ? O4 SO4 A 221 >VAL.A 119 -0.11 66.02 25.34 1.88 66.94 24.77 0.89 66.48 25.06 3 0 23.63 -999 ? O4 SO4 A 221 >MET?A 120 -1.25 62.62 24.05 -5.02 60.87 23.04 -3.13 61.74 23.54 2 0 16.67 -999 ? O4 SO4 A 221 >GLU.A 121 3.42 60.98 23.80 5.42 60.85 24.49 4.42 60.91 24.14 2 0 24.26 -999 ? O1 SO4 A 221 >LEU.A 122 -1.61 56.45 21.82 -2.90 57.71 20.40 -2.26 57.08 21.11 3 0 15.95 -999 ? O1 SO4 A 221 >SER.A 123 0.35 53.99 19.06 0.19 51.81 18.10 0.27 52.90 18.58 2 0 15.49 -999 ? O1 SO4 A 221 >THR.A 124 -1.44 55.21 15.94 -0.74 57.24 15.87 -1.09 56.23 15.91 2 0 13.48 -999 ? O1 SO4 A 221 >TYR^A 125 0.14 51.17 11.75 0.11 49.39 9.55 0.13 50.28 10.65 3 0 12.72 -999 ? O1 SO4 A 221 >LEU^A 126 -3.51 48.76 16.05 -3.95 47.11 17.49 -3.73 47.94 16.77 3 0 13.19 -999 ? O1 SO4 A 221 >ASP^A 127 -1.22 45.40 11.61 -1.83 44.14 9.95 -1.52 44.77 10.78 2 0 14.35 -999 ? O1 SO4 A 221 >MET?A 128 -4.37 42.95 14.31 -7.73 44.53 16.22 -6.05 43.74 15.26 2 0 12.69 -999 ? NA NA A 222 >GLY^A 129 -3.45 40.36 11.67 -4.19 40.61 11.87 -3.82 40.48 11.77 1 0 16.64 -999 ? O1 SO4 A 221 >GLN.A 130 -4.38 36.55 8.85 -3.56 34.88 7.80 -3.97 35.72 8.32 2 0 21.21 -999 ? O1 SO4 A 221 >LEU.A 131 -9.82 38.03 13.18 -9.56 40.07 13.81 -9.69 39.05 13.49 3 0 15.12 -999 ? NA NA A 222 >ASP.A 132 -9.10 32.52 12.03 -9.80 30.53 11.51 -9.45 31.52 11.77 2 0 22.78 -999 ? NA NA A 222 >GLY.A 133 -13.78 33.92 13.16 -13.31 34.21 13.62 -13.55 34.06 13.39 1 0 18.12 -999 ? NA NA A 222 >GLU.A 134 -11.27 34.23 17.12 -9.90 33.50 18.58 -10.58 33.86 17.85 2 0 20.12 -999 ? NA NA A 222 >THR.A 135 -14.23 38.69 18.24 -15.93 39.93 18.72 -15.08 39.31 18.48 2 0 12.32 -999 ? NA NA A 222 >THR^A 136 -10.74 39.95 18.93 -9.22 39.02 17.73 -9.98 39.48 18.33 2 0 15.62 -999 ? NA NA A 222 >LYS^A 137 -9.77 42.47 21.58 -13.46 41.51 26.60 -11.61 41.99 24.09 2 0 16.10 -999 ? NA NA A 222 >ALA^A 138 -6.75 44.74 21.75 -6.15 45.13 20.39 -6.45 44.93 21.07 2 0 14.77 -999 ? NA NA A 222 >ALA^A 139 -5.73 47.63 24.00 -5.62 47.19 25.44 -5.67 47.41 24.72 2 0 17.07 -999 ? NA NA A 222 >ILE^A 140 -4.01 51.56 21.89 -3.63 52.11 20.59 -3.82 51.83 21.24 3 0 15.19 -999 ? O1 SO4 A 221 >GLU^A 141 -0.66 53.13 28.02 0.95 52.54 29.30 0.15 52.83 28.66 2 0 24.12 -999 ? NA NA A 222 >ILE^A 142 -4.30 56.84 25.69 -5.33 57.56 24.95 -4.82 57.20 25.32 3 0 18.01 -999 ? O4 SO4 A 221 >ARG^A 143 2.81 56.14 27.53 4.48 53.90 26.23 3.64 55.02 26.88 2 0 23.99 -999 ? O1 SO4 A 221 >ASN^A 144 -1.59 62.59 29.91 -1.47 64.73 30.16 -1.53 63.66 30.03 2 0 25.44 -999 ? O4 SO4 A 221 >VAL.A 145 2.90 63.63 28.76 3.98 62.63 27.07 3.44 63.13 27.92 3 0 25.97 -999 ? O4 SO4 A 221 >GLY.A 146 1.59 67.17 29.07 1.71 66.68 29.74 1.65 66.93 29.41 1 0 27.12 -999 ? O4 SO4 A 221 >ALA.A 147 1.55 69.57 32.07 2.22 70.97 31.93 1.89 70.27 32.00 2 0 31.24 -999 ? O4 SO4 A 221 >GLY.A 148 -2.25 69.60 32.40 -1.91 68.90 32.05 -2.08 69.25 32.22 1 0 28.94 -999 ? O4 SO4 A 221 >PRO.A 149 -6.36 68.59 33.44 -4.59 67.52 32.50 -5.47 68.06 32.97 3 0 27.61 -999 ? O4 SO4 A 221 >LEU^A 150 -4.61 64.09 28.52 -4.36 63.36 26.45 -4.49 63.72 27.48 3 0 21.54 -999 ? O4 SO4 A 221 >ARG^A 151 -10.56 68.37 29.88 -10.35 68.68 32.93 -10.45 68.52 31.40 2 0 26.26 -999 ? NA NA A 222 >LEU^A 152 -10.54 61.19 25.75 -8.60 60.12 25.82 -9.57 60.66 25.79 3 0 16.80 -999 ? NA NA A 222 >HIS^A 153 -12.84 67.00 24.33 -11.83 68.49 25.40 -12.34 67.74 24.86 3 0 19.47 -999 ? O4 SO4 A 221 >SER^A 154 -14.81 61.89 22.01 -14.95 63.11 19.92 -14.88 62.50 20.97 2 0 12.82 -999 ? O4 SO4 A 221 >VAL^A 155 -13.63 58.55 20.67 -12.19 57.25 21.81 -12.91 57.90 21.24 3 0 10.61 -999 ? NA NA A 222 >THR^A 156 -15.46 57.54 17.51 -16.36 59.54 17.18 -15.91 58.54 17.34 2 0 8.71 -999 ? NA NA A 222 >THR^A 157 -15.43 54.71 14.97 -15.09 52.99 16.31 -15.26 53.85 15.64 2 0 3.90 -999 ? NA NA A 222 >ARG.A 158 -17.85 57.73 11.41 -18.49 60.39 12.93 -18.17 59.06 12.17 2 0 7.70 -999 ? O4 SO4 A 221 >ASN.A 159 -15.31 50.38 10.42 -15.35 48.56 9.33 -15.33 49.47 9.87 2 0 5.15 -999 ? O3 SO4 A 221 >PRO.A 160 -19.96 48.17 9.85 -19.00 49.04 11.69 -19.48 48.60 10.77 3 0 5.07 -999 ? NA NA A 222 >ALA.A 161 -16.91 45.84 12.82 -16.11 45.10 11.76 -16.51 45.47 12.29 2 0 7.35 -999 ? NA NA A 222 >LEU^A 162 -13.80 49.04 14.24 -11.81 49.86 14.86 -12.81 49.45 14.55 3 0 5.86 -999 ? NA NA A 222 >THR^A 163 -15.40 49.51 18.54 -16.86 48.13 19.35 -16.13 48.82 18.95 2 0 5.74 -999 ? NA NA A 222 >ALA^A 164 -13.10 51.55 20.85 -12.07 52.32 20.00 -12.59 51.94 20.42 2 0 8.15 -999 ? NA NA A 222 >VAL^A 165 -13.82 52.69 24.41 -15.76 52.05 25.20 -14.79 52.37 24.80 3 0 10.61 -999 ? NA NA A 222 >PRO^A 166 -12.28 56.51 26.29 -11.83 54.28 26.26 -12.06 55.39 26.28 3 0 13.64 -999 ? NA NA A 222 >ASP.A 167 -10.15 52.49 31.16 -10.15 50.43 30.75 -10.15 51.46 30.96 2 0 17.90 -999 ? NA NA A 222 >ARG.A 168 -8.61 57.12 34.59 -10.15 59.14 36.30 -9.38 58.13 35.44 2 0 24.23 -999 ? NA NA A 222 >THR.A 169 -11.63 60.21 29.70 -13.79 60.36 29.46 -12.71 60.29 29.58 2 0 17.73 -999 ? NA NA A 222 >GLU^A 170 -9.18 64.41 33.37 -9.90 65.44 35.11 -9.53 64.92 34.24 2 0 26.06 -999 ? NA NA A 222 >ILE^A 171 -5.12 60.74 31.14 -5.42 60.00 30.51 -5.27 60.37 30.83 3 0 22.51 -999 ? NA NA A 222 >LYS.A 172 -3.43 63.21 34.80 -4.04 61.26 40.42 -3.74 62.24 37.61 2 0 30.91 -999 ? NA NA A 222 >PRO.A 173 -0.45 66.43 34.61 -0.55 64.25 34.03 -0.50 65.34 34.32 3 0 29.52 -999 ? O4 SO4 A 221 >GLY.A 174 2.39 61.21 33.50 1.62 61.19 33.45 2.01 61.20 33.47 1 0 29.19 -999 ? O4 SO4 A 221 >GLY.A 175 -0.63 58.96 33.74 -0.38 59.24 33.02 -0.51 59.10 33.38 1 0 26.97 -999 ? NA NA A 222 >SER^A 176 -2.22 56.66 31.19 -1.05 54.59 31.48 -1.63 55.62 31.33 2 0 24.20 -999 ? NA NA A 222 >THR^A 177 -5.44 54.81 30.38 -7.43 55.65 29.89 -6.44 55.23 30.13 2 0 19.06 -999 ? NA NA A 222 >LEU^A 178 -6.43 50.39 28.65 -4.70 49.18 28.96 -5.57 49.79 28.81 3 0 18.98 -999 ? NA NA A 222 >LEU^A 179 -7.76 52.98 23.68 -8.98 53.94 22.16 -8.37 53.46 22.92 3 0 12.99 -999 ? NA NA A 222 >ARG^A 180 -9.72 47.88 27.61 -8.49 46.82 30.20 -9.11 47.35 28.91 2 0 18.79 -999 ? NA NA A 222 >ILE^A 181 -9.30 48.27 20.07 -8.52 49.00 19.23 -8.91 48.64 19.65 3 0 10.92 -999 ? NA NA A 222 >ALA^A 182 -12.58 45.04 19.60 -13.74 44.56 20.49 -13.16 44.80 20.04 2 0 9.97 -999 ? NA NA A 222 >VAL^A 183 -12.92 43.84 15.95 -11.62 44.32 14.22 -12.27 44.08 15.08 3 0 9.49 -999 ? NA NA A 222 >ASP~A 184 -17.33 42.05 15.39 -18.77 40.44 15.70 -18.05 41.25 15.55 2 0 10.98 -999 ? NA NA A 222 >PRO~A 185 -14.26 37.72 13.77 -15.04 39.57 12.79 -14.65 38.64 13.28 3 0 13.35 -999 ? NA NA A 222 >GLN~A 186 -18.84 36.28 13.71 -17.98 34.82 12.35 -18.41 35.55 13.03 2 0 16.75 -999 ? NA NA A 222 >VAL~A 187 -19.65 41.67 11.05 -20.19 43.52 12.20 -19.92 42.60 11.62 3 0 9.49 -999 ? NA NA A 222 >MET?A 188 -16.90 41.81 8.43 -12.94 42.01 10.13 -14.92 41.91 9.28 2 0 11.56 -999 ? O3 SO4 A 221 >LYS~A 189 -18.16 38.47 7.05 -21.67 35.63 11.04 -19.91 37.05 9.05 2 0 16.54 -999 ? NA NA A 222 >ALA~A 190 -21.84 39.62 6.99 -22.66 39.93 8.23 -22.25 39.78 7.61 2 0 13.92 -999 ? NA NA A 222 >GLU~A 191 -20.66 44.42 7.09 -22.18 45.83 6.69 -21.42 45.12 6.89 2 0 10.59 -999 ? NA NA A 222 >GLY.A 192 -18.47 40.74 2.63 -18.23 41.31 3.14 -18.35 41.02 2.88 1 0 14.97 -999 ? O3 SO4 A 221 >TRP.A 193 -16.37 45.08 3.27 -17.71 46.93 6.49 -17.04 46.01 4.88 3 0 9.10 -999 ? O3 SO4 A 221 >GLN.A 194 -9.90 39.51 2.44 -9.12 37.82 3.47 -9.51 38.66 2.95 2 0 17.27 -999 ? O3 SO4 A 221 >SER^A 195 -10.14 42.83 5.53 -8.79 43.74 3.75 -9.46 43.28 4.64 2 0 12.09 -999 ? O1 SO4 A 221 >ILE^A 196 -11.62 46.38 8.36 -12.36 46.05 9.47 -11.99 46.21 8.91 3 0 7.51 -999 ? O3 SO4 A 221 >ALA^A 197 -8.59 49.32 7.41 -7.72 49.63 6.19 -8.16 49.48 6.80 2 0 6.67 -999 ? O1 SO4 A 221 >ALA^A 198 -10.49 51.65 9.73 -11.64 50.87 10.31 -11.07 51.26 10.02 2 0 3.68 -999 ? O3 SO4 A 221 >ASP^A 199 -9.77 56.20 11.26 -8.42 56.43 9.64 -9.09 56.31 10.45 2 0 3.98 -999 ? O1 SO4 A 221 >ILE^A 200 -9.80 54.65 16.75 -9.81 53.76 17.78 -9.80 54.21 17.27 3 0 8.66 -999 ? O4 SO4 A 221 >SER^A 201 -10.86 59.14 15.76 -11.62 59.51 13.49 -11.24 59.33 14.63 2 0 5.71 -999 ? O4 SO4 A 221 >ILE^A 202 -8.84 60.31 19.92 -8.23 59.53 20.94 -8.54 59.92 20.43 3 0 12.62 -999 ? O4 SO4 A 221 >ILE^A 203 -12.07 65.23 19.44 -12.69 66.28 18.61 -12.38 65.75 19.02 3 0 13.81 -999 ? O4 SO4 A 221 >CYH^A 204 -8.73 65.68 22.82 -6.23 64.81 21.94 -7.48 65.25 22.38 2 0 16.92 -999 ? O4 SO4 A 221 >ASN.A 205 -7.72 69.25 25.75 -6.80 68.27 27.43 -7.26 68.76 26.59 2 0 22.79 -999 ? O4 SO4 A 221 >ASP.A 206 -3.21 66.87 22.38 -1.16 66.89 21.73 -2.19 66.88 22.06 2 0 20.52 -999 ? O4 SO4 A 221 >PRO.A 207 -2.47 72.23 23.61 -3.07 71.10 21.77 -2.77 71.67 22.69 3 0 23.19 -999 ? O4 SO4 A 221 >GLN.A 208 1.78 70.71 19.60 1.32 71.40 21.60 1.55 71.05 20.60 2 0 24.60 -999 ? O4 SO4 A 221 >ALA.A 209 -2.99 67.50 17.47 -2.10 66.28 17.16 -2.55 66.89 17.31 2 0 17.19 -999 ? O4 SO4 A 221 >PRO.A 210 -6.66 69.81 17.51 -5.93 67.89 18.50 -6.30 68.85 18.00 3 0 17.10 -999 ? O4 SO4 A 221 >LEU^A 211 -8.74 65.78 15.10 -10.14 64.60 13.89 -9.44 65.19 14.50 3 0 11.34 -999 ? O4 SO4 A 221 >ARG^A 212 -2.83 62.43 17.40 -0.41 61.42 18.93 -1.62 61.92 18.16 2 0 16.85 -999 ? O1 SO4 A 221 >ARG^A 213 -8.04 60.30 11.24 -9.01 63.05 10.37 -8.52 61.67 10.80 2 0 8.51 -999 ? O4 SO4 A 221 >ILE^A 214 -5.77 54.63 16.31 -5.50 54.09 17.57 -5.63 54.36 16.94 3 0 10.37 -999 ? O1 SO4 A 221 >LYS^A 215 -5.39 53.15 11.89 -3.81 54.50 7.89 -4.60 53.82 9.89 2 0 7.91 -999 ? O1 SO4 A 221 >VAL^A 216 -6.58 49.65 12.74 -7.73 49.17 14.58 -7.15 49.41 13.66 3 0 8.52 -999 ? O1 SO4 A 221 >LYS^A 217 -6.08 46.72 10.31 -1.71 48.85 6.39 -3.90 47.79 8.35 2 0 11.65 -999 ? O1 SO4 A 221 >ALA^A 218 -7.59 43.26 10.50 -8.75 43.29 11.49 -8.17 43.27 10.99 2 0 11.68 -999 ? O3 SO4 A 221 >GLU^A 219 -5.84 39.34 7.66 -4.08 39.57 6.47 -4.96 39.46 7.07 2 0 16.85 -999 ? O1 SO4 A 221 >LEU.A 220 -11.57 36.92 7.26 -13.61 37.61 7.42 -12.59 37.27 7.34 3 0 16.35 -999 ? O3 SO4 A 221