REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-JUL-04 1U69 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1; SOURCE 5 GENE: PA2721; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PET15B AUTHOR B.NOCEK,M.CUFF,E.EVDOKIMOVA,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 57 8 HET MSE A 142 8 HET MSE A 143 8 HET MSE A 145 8 HET MSE B 57 8 HET MSE B 142 8 HET MSE B 143 8 HET MSE B 145 8 HET MSE C 57 8 HET MSE C 142 8 HET MSE C 143 8 HET MSE C 145 8 HET MSE D 57 8 HET MSE D 142 8 HET MSE D 143 8 HET MSE D 145 8 >SER.A 3 35.32 47.75 -9.59 37.42 47.86 -8.36 36.37 47.80 -8.97 2 0 1000.00 -999 ? >LYS.A 4 31.85 49.27 -9.20 26.59 48.78 -10.43 29.22 49.02 -9.82 2 0 1000.00 -999 ? >ASN^A 5 32.65 53.50 -7.49 32.87 55.63 -7.51 32.76 54.57 -7.50 2 0 1000.00 -999 ? >THR^A 6 36.67 53.76 -10.08 37.57 52.40 -11.56 37.12 53.08 -10.82 2 0 1000.00 -999 ? >ILE^A 7 39.56 57.28 -8.36 39.09 57.45 -7.62 39.32 57.37 -7.99 3 0 1000.00 -999 ? >CYH^A 8 39.31 58.40 -13.06 38.77 58.59 -15.81 39.04 58.49 -14.43 2 0 1000.00 -999 ? >LEU^A 9 43.37 60.64 -12.41 43.30 60.86 -10.27 43.33 60.75 -11.34 3 0 1000.00 -999 ? >TRP^A 10 42.97 65.12 -19.01 39.44 64.56 -20.63 41.21 64.84 -19.82 3 0 1000.00 -999 ? >TYR^A 11 47.36 61.26 -16.33 47.39 60.46 -13.67 47.38 60.86 -15.00 3 0 1000.00 -999 ? >ASP.A 12 48.61 65.94 -21.02 49.09 66.70 -22.95 48.85 66.32 -21.99 2 0 1000.00 -999 ? >SER.A 13 49.56 61.39 -22.62 51.51 62.62 -23.33 50.53 62.00 -22.98 2 0 1000.00 -999 ? >ALA~A 14 51.17 60.36 -19.28 51.65 61.57 -18.51 51.41 60.97 -18.89 2 0 1000.00 -999 ? >ALA~A 15 48.75 57.87 -17.65 47.40 57.38 -18.22 48.07 57.62 -17.93 2 0 1000.00 -999 ? >LEU~A 16 51.57 54.15 -19.10 52.11 52.02 -19.10 51.84 53.08 -19.10 3 0 1000.00 -999 ? >GLU~A 17 55.95 58.61 -16.31 56.67 60.51 -16.90 56.31 59.56 -16.60 2 0 1000.00 -999 ? >ALA~A 18 51.99 58.21 -13.63 50.78 59.08 -13.77 51.39 58.65 -13.70 2 0 1000.00 -999 ? >ALA~A 19 50.47 54.84 -12.72 49.60 54.01 -13.64 50.03 54.42 -13.18 2 0 1000.00 -999 ? >THR~A 20 53.89 53.21 -12.84 55.09 52.42 -14.45 54.49 52.81 -13.64 2 0 1000.00 -999 ? >PHE~A 21 55.78 58.33 -9.78 56.60 59.93 -7.65 56.19 59.13 -8.72 3 0 1000.00 -999 ? >TYR~A 22 50.57 57.11 -8.82 49.70 59.57 -9.84 50.13 58.34 -9.33 3 0 1000.00 -999 ? >ALA~A 23 52.98 51.79 -8.03 52.77 50.87 -9.23 52.88 51.33 -8.63 2 0 1000.00 -999 ? >GLU~A 24 57.85 53.59 -8.84 58.87 53.64 -10.69 58.36 53.61 -9.77 2 0 1000.00 -999 ? >THR~A 25 56.15 54.92 -4.70 56.16 57.07 -5.15 56.16 56.00 -4.93 2 0 1000.00 -999 ? >PHE~A 26 51.76 56.00 -3.04 51.66 58.75 -3.51 51.71 57.38 -3.28 3 0 1000.00 -999 ? >PRO.A 27 52.05 52.19 1.24 52.80 51.48 -0.74 52.43 51.84 0.25 3 0 1000.00 -999 ? >ASP.A 28 49.04 48.18 -0.56 47.58 46.62 -0.88 48.31 47.40 -0.72 2 0 1000.00 -999 ? >SER^A 29 49.85 49.84 -5.16 49.76 51.97 -3.97 49.81 50.90 -4.56 2 0 1000.00 -999 ? >ALA^A 30 50.05 48.37 -8.66 49.69 46.90 -8.44 49.87 47.64 -8.55 2 0 1000.00 -999 ? >VAL^A 31 49.49 48.83 -12.38 50.66 49.88 -13.93 50.07 49.36 -13.15 3 0 1000.00 -999 ? >LEU^A 32 45.40 46.58 -12.65 45.22 46.34 -10.48 45.31 46.46 -11.57 3 0 1000.00 -999 ? >ALA^A 33 46.02 46.76 -17.12 44.61 46.29 -17.27 45.31 46.53 -17.20 2 0 1000.00 -999 ? >VAL^A 34 46.80 48.92 -20.15 48.83 49.63 -20.49 47.81 49.28 -20.32 3 0 1000.00 -999 ? >HIS^A 35 42.27 49.02 -21.06 41.70 47.56 -19.67 41.99 48.29 -20.37 3 0 1000.00 -999 ? >ARG^A 36 48.39 49.22 -26.92 51.00 50.58 -25.92 49.69 49.90 -26.42 2 0 1000.00 -999 ? >ALA.A 37 42.83 53.20 -28.27 43.23 54.59 -28.67 43.03 53.89 -28.47 2 0 1000.00 -999 ? >PRO.A 38 38.96 51.40 -29.36 41.04 51.58 -30.26 40.00 51.49 -29.81 3 0 1000.00 -999 ? >GLY.A 39 40.76 54.21 -33.15 41.04 54.43 -32.40 40.90 54.32 -32.78 1 0 1000.00 -999 ? >ASP.A 40 42.27 58.41 -35.00 43.92 57.57 -36.14 43.09 57.99 -35.57 2 0 1000.00 -999 ? >TYR.A 41 41.30 59.35 -28.90 43.24 59.10 -26.91 42.27 59.22 -27.91 3 0 1000.00 -999 ? >PRO.A 42 38.78 63.83 -29.52 40.81 63.22 -30.32 39.79 63.52 -29.92 3 0 1000.00 -999 ? >SER.A 43 44.26 63.27 -28.15 43.43 62.65 -25.94 43.84 62.96 -27.05 2 0 1000.00 -999 ? >GLY.A 44 45.76 60.06 -29.52 45.17 60.27 -30.05 45.46 60.17 -29.79 1 0 1000.00 -999 ? >LYS.A 45 46.22 57.69 -32.43 51.01 59.92 -35.93 48.62 58.80 -34.18 2 0 1000.00 -999 ? >GLU.A 46 44.12 52.04 -33.85 43.32 51.14 -35.58 43.72 51.59 -34.72 2 0 1000.00 -999 ? >GLY.A 47 47.14 51.93 -30.65 46.96 52.66 -30.35 47.05 52.29 -30.50 1 0 1000.00 -999 ? >ASP.A 48 48.05 56.17 -28.39 49.40 57.03 -29.85 48.72 56.60 -29.12 2 0 1000.00 -999 ? >VAL^A 49 47.60 54.13 -24.50 48.82 53.68 -22.73 48.21 53.90 -23.61 3 0 1000.00 -999 ? >LEU^A 50 42.83 54.66 -24.63 40.96 55.65 -25.06 41.89 55.16 -24.84 3 0 1000.00 -999 ? >THR^A 51 43.50 54.14 -20.24 41.36 53.66 -20.27 42.43 53.90 -20.26 2 0 1000.00 -999 ? >VAL^A 52 45.49 52.44 -17.51 47.65 52.78 -17.40 46.57 52.61 -17.46 3 0 1000.00 -999 ? >GLU^A 53 41.87 49.29 -15.66 40.93 47.39 -15.74 41.40 48.34 -15.70 2 0 1000.00 -999 ? >PHE^A 54 46.60 53.32 -11.32 46.05 56.04 -11.00 46.33 54.68 -11.16 3 0 1000.00 -999 ? >ARG^A 55 43.99 47.77 -5.24 45.37 45.55 -6.87 44.68 46.66 -6.05 2 0 1000.00 -999 ? >VAL^A 56 46.65 52.90 -4.95 46.82 54.85 -5.99 46.73 53.88 -5.47 3 0 1000.00 -999 ? >MET?A 57 46.36 51.80 -1.31 48.98 54.84 0.16 47.67 53.32 -0.58 2 0 1000.00 -999 ? >GLY.A 58 42.91 50.21 -1.65 43.11 50.73 -2.22 43.01 50.47 -1.94 1 0 1000.00 -999 ? >ILE^A 59 41.81 54.15 -4.13 40.61 54.66 -3.55 41.21 54.40 -3.84 3 0 1000.00 -999 ? >PRO^A 60 38.48 51.07 -6.99 40.69 51.56 -7.07 39.59 51.32 -7.03 3 0 1000.00 -999 ? >CYH^A 61 41.81 54.01 -10.35 43.05 55.35 -8.20 42.43 54.68 -9.27 2 0 1000.00 -999 ? >LEU^A 62 40.47 54.56 -14.77 39.94 53.69 -16.69 40.20 54.13 -15.73 3 0 1000.00 -999 ? >GLY^A 63 44.34 57.00 -15.75 43.78 56.49 -16.19 44.06 56.75 -15.97 1 0 1000.00 -999 ? >LEU^A 64 41.41 59.08 -18.78 39.90 59.26 -20.35 40.66 59.17 -19.57 3 0 1000.00 -999 ? >ASN^A 65 45.97 59.21 -22.54 47.66 58.52 -21.44 46.82 58.86 -21.99 2 0 1000.00 -999 ? >GLY.A 66 42.66 62.81 -22.68 43.43 63.02 -22.63 43.04 62.91 -22.66 1 0 1000.00 -999 ? >GLY.A 67 45.17 65.47 -23.70 44.84 65.44 -22.94 45.01 65.45 -23.32 1 0 1000.00 -999 ? >PRO.A 68 46.36 69.57 -24.41 45.58 68.39 -22.72 45.97 68.98 -23.56 3 0 1000.00 -999 ? >ALA.A 69 41.86 69.84 -22.26 40.72 69.03 -22.88 41.29 69.43 -22.57 2 0 1000.00 -999 ? >PHE.A 70 39.08 68.83 -18.82 36.76 68.89 -20.40 37.92 68.86 -19.61 3 0 1000.00 -999 ? >ARG.A 71 45.52 73.81 -16.92 47.70 72.72 -18.91 46.61 73.26 -17.92 2 0 1000.00 -999 ? >HIS.A 72 44.57 66.93 -12.08 44.10 65.09 -12.97 44.33 66.01 -12.53 3 0 1000.00 -999 ? >SER.A 73 43.15 71.36 -8.83 40.90 72.29 -8.64 42.03 71.83 -8.74 2 0 1000.00 -999 ? >GLU.A 74 44.69 72.22 -3.93 45.58 73.60 -5.26 45.13 72.91 -4.60 2 0 1000.00 -999 ? >ALA.A 75 39.03 70.38 -5.57 38.22 70.74 -6.81 38.63 70.56 -6.19 2 0 1000.00 -999 ? >PHE^A 76 40.65 64.51 -6.72 41.77 61.99 -6.39 41.21 63.25 -6.56 3 0 1000.00 -999 ? >SER^A 77 42.95 65.17 -3.54 42.67 66.28 -1.39 42.81 65.73 -2.47 2 0 1000.00 -999 ? >PHE^A 78 44.66 60.18 -4.09 43.95 58.84 -6.43 44.31 59.51 -5.26 3 0 1000.00 -999 ? >GLN^A 79 44.10 62.78 3.93 42.69 63.63 5.26 43.40 63.20 4.60 2 0 1000.00 -999 ? >VAL^A 80 47.11 59.33 2.66 48.63 58.53 1.30 47.87 58.93 1.98 3 0 1000.00 -999 ? >ALA^A 81 47.22 58.42 6.34 46.13 57.63 7.01 46.67 58.03 6.67 2 0 1000.00 -999 ? >THR^A 82 50.73 57.88 7.73 51.79 59.52 6.73 51.26 58.70 7.23 2 0 1000.00 -999 ? >ASP.A 83 51.72 54.67 11.18 49.74 53.90 11.51 50.73 54.29 11.34 2 0 1000.00 -999 ? >ASP~A 84 56.12 56.72 12.07 56.81 55.43 10.46 56.46 56.08 11.26 2 0 1000.00 -999 ? >GLN~A 85 59.00 62.64 10.92 57.41 64.01 10.62 58.20 63.32 10.77 2 0 1000.00 -999 ? >ALA~A 86 59.63 58.19 8.39 60.20 56.84 8.83 59.92 57.52 8.61 2 0 1000.00 -999 ? >GLU~A 87 54.51 56.27 5.32 52.93 54.91 5.66 53.72 55.59 5.49 2 0 1000.00 -999 ? >THR~A 88 55.49 60.91 6.17 54.45 62.11 7.69 54.97 61.51 6.93 2 0 1000.00 -999 ? >ASP~A 89 60.19 62.11 5.67 60.14 63.30 7.45 60.16 62.70 6.56 2 0 1000.00 -999 ? >ARG~A 90 59.75 55.56 1.63 57.35 54.74 -0.16 58.55 55.15 0.74 2 0 1000.00 -999 ? >LEU~A 91 54.61 59.42 1.26 53.96 57.34 1.11 54.28 58.38 1.18 3 0 1000.00 -999 ? >TRP~A 92 57.67 66.55 1.65 54.50 68.86 1.75 56.09 67.71 1.70 3 0 1000.00 -999 ? >ASN~A 93 60.77 63.26 0.01 61.39 64.47 1.65 61.08 63.87 0.83 2 0 1000.00 -999 ? >ALA~A 94 58.63 61.21 -3.39 58.03 59.84 -3.16 58.33 60.53 -3.28 2 0 1000.00 -999 ? >ILE~A 95 54.38 63.51 -3.98 53.11 63.30 -3.63 53.74 63.40 -3.81 3 0 1000.00 -999 ? >VAL~A 96 57.47 66.64 -4.40 57.52 68.12 -2.77 57.49 67.38 -3.59 3 0 1000.00 -999 ? >ASP~A 97 61.81 64.58 -5.12 62.50 65.17 -3.18 62.16 64.88 -4.15 2 0 1000.00 -999 ? >ASN~A 98 58.91 62.49 -9.00 58.49 61.88 -11.02 58.70 62.19 -10.01 2 0 1000.00 -999 ? >GLY.A 99 58.62 67.10 -10.70 58.32 66.88 -9.98 58.47 66.99 -10.34 1 0 1000.00 -999 ? >GLY.A 100 56.08 67.96 -8.01 56.77 68.40 -8.04 56.42 68.18 -8.02 1 0 1000.00 -999 ? >GLU^A 101 54.65 72.24 -7.76 56.28 73.49 -8.23 55.47 72.86 -7.99 2 0 1000.00 -999 ? >GLU^A 102 57.55 71.14 -0.99 58.97 71.71 0.45 58.26 71.42 -0.27 2 0 1000.00 -999 ? >SER.A 103 52.08 73.06 -0.49 49.83 73.75 -1.08 50.96 73.40 -0.79 2 0 1000.00 -999 ? >ALA.A 104 50.56 73.73 2.95 49.73 75.00 3.07 50.14 74.36 3.01 2 0 1000.00 -999 ? >CYH.A 105 49.37 71.57 5.88 47.90 73.84 6.58 48.64 72.71 6.23 2 0 1000.00 -999 ? >GLY.A 106 50.42 68.24 4.39 50.21 68.84 3.90 50.32 68.54 4.15 1 0 1000.00 -999 ? >TRP^A 107 46.50 70.13 2.45 43.63 69.73 -0.22 45.06 69.93 1.11 3 0 1000.00 -999 ? >CYH^A 108 51.53 68.67 -2.09 52.42 66.06 -1.58 51.98 67.37 -1.83 2 0 1000.00 -999 ? >ARG^A 109 49.10 71.09 -6.84 49.86 74.04 -7.28 49.48 72.56 -7.06 2 0 1000.00 -999 ? >ASP.A 110 52.16 64.04 -8.30 50.41 63.74 -9.52 51.29 63.89 -8.91 2 0 1000.00 -999 ? >LYS.A 111 54.29 65.89 -11.59 58.26 63.22 -15.74 56.27 64.56 -13.66 2 0 1000.00 -999 ? >TRP.A 112 52.02 63.37 -15.40 53.81 61.24 -12.65 52.91 62.30 -14.02 3 0 1000.00 -999 ? >GLY.A 113 49.31 68.28 -11.10 49.21 67.52 -10.91 49.26 67.90 -11.00 1 0 1000.00 -999 ? >ILE.A 114 47.13 64.44 -9.14 46.56 63.35 -9.58 46.85 63.89 -9.36 3 0 1000.00 -999 ? >SER^A 115 46.95 66.95 -5.23 46.09 69.25 -5.21 46.52 68.10 -5.22 2 0 1000.00 -999 ? >TRP^A 116 49.58 63.42 -5.19 48.53 59.65 -4.82 49.06 61.53 -5.00 3 0 1000.00 -999 ? >GLN^A 117 45.70 66.53 1.46 43.80 66.65 2.40 44.75 66.59 1.93 2 0 1000.00 -999 ? >ILE^A 118 51.89 63.18 3.05 52.00 61.99 2.34 51.95 62.58 2.69 3 0 1000.00 -999 ? >THR^A 119 48.50 63.34 6.67 46.55 64.33 6.45 47.53 63.83 6.56 2 0 1000.00 -999 ? >PRO^A 120 51.51 63.22 9.80 49.66 62.11 9.28 50.59 62.66 9.54 3 0 1000.00 -999 ? >ARG~A 121 45.63 56.16 11.15 46.52 54.34 8.85 46.08 55.25 10.00 2 0 1000.00 -999 ? >VAL~A 122 48.12 61.73 14.75 50.00 61.81 15.93 49.06 61.77 15.34 3 0 1000.00 -999 ? >LEU~A 123 47.69 65.56 11.78 47.62 67.63 11.19 47.66 66.59 11.49 3 0 1000.00 -999 ? >SER~A 124 43.63 63.80 11.86 43.91 62.92 9.66 43.77 63.36 10.76 2 0 1000.00 -999 ? >GLU~A 125 43.17 60.03 15.18 44.07 58.39 16.11 43.62 59.21 15.64 2 0 1000.00 -999 ? >ALA~A 126 43.92 65.70 16.98 45.31 66.29 16.83 44.62 65.99 16.91 2 0 1000.00 -999 ? >ILE~A 127 42.01 68.23 13.31 42.39 68.93 12.20 42.20 68.58 12.76 3 0 1000.00 -999 ? >ALA~A 128 38.57 65.85 15.27 38.35 64.61 14.40 38.46 65.23 14.83 2 0 1000.00 -999 ? >SER.A 129 39.01 65.51 19.05 40.18 65.55 21.20 39.59 65.53 20.12 2 0 1000.00 -999 ? >PRO.A 130 36.39 64.03 22.18 36.56 65.90 20.95 36.48 64.97 21.57 3 0 1000.00 -999 ? >ASP~A 131 39.95 67.56 23.90 41.10 69.04 24.97 40.52 68.30 24.44 2 0 1000.00 -999 ? >ARG~A 132 34.46 71.57 20.83 33.18 70.65 18.16 33.82 71.11 19.50 2 0 1000.00 -999 ? >ALA~A 133 40.61 73.58 22.51 40.73 74.09 23.95 40.67 73.84 23.23 2 0 1000.00 -999 ? >ALA~A 134 43.29 70.91 22.03 43.31 69.55 22.70 43.30 70.23 22.36 2 0 1000.00 -999 ? >ALA~A 135 41.96 70.31 18.51 40.53 69.93 18.17 41.25 70.12 18.34 2 0 1000.00 -999 ? >ARG~A 136 41.74 76.70 16.61 39.60 76.24 14.42 40.67 76.47 15.51 2 0 1000.00 -999 ? >ARG~A 137 46.92 74.38 22.82 45.12 72.69 24.68 46.02 73.53 23.75 2 0 1000.00 -999 ? >ALA~A 138 46.72 71.23 16.72 46.12 69.84 16.79 46.42 70.54 16.75 2 0 1000.00 -999 ? >PHE~A 139 42.88 73.60 12.44 41.84 74.03 9.90 42.36 73.82 11.17 3 0 1000.00 -999 ? >GLU~A 140 45.21 77.72 15.84 44.61 78.71 14.06 44.91 78.22 14.95 2 0 1000.00 -999 ? >ALA~A 141 50.11 74.35 14.63 50.51 73.31 15.66 50.31 73.83 15.14 2 0 1000.00 -999 ? >MET?A 142 49.38 72.53 11.33 46.04 70.77 9.45 47.71 71.65 10.39 2 0 1000.00 -999 ? >MET?A 143 48.86 75.99 9.72 45.89 76.64 8.31 47.38 76.31 9.02 2 0 1000.00 -999 ? >THR~A 144 52.63 76.69 10.22 52.90 76.70 12.41 52.76 76.70 11.31 2 0 1000.00 -999 ? >MET?A 145 53.75 73.58 8.27 53.03 70.68 11.31 53.39 72.13 9.79 2 0 1000.00 -999 ? >GLY~A 146 54.22 72.25 4.76 54.29 71.83 5.53 54.26 72.04 5.14 1 0 1000.00 -999 ? >ARG~A 147 58.48 66.30 5.19 60.04 67.49 7.58 59.26 66.89 6.38 2 0 1000.00 -999 ? >ILE~A 148 52.52 66.81 8.88 51.57 67.77 9.39 52.05 67.29 9.14 3 0 1000.00 -999 ? >ASP~A 149 57.10 68.36 12.20 58.43 67.55 13.67 57.76 67.96 12.93 2 0 1000.00 -999 ? >ILE~A 150 54.36 63.35 13.87 53.83 62.08 13.54 54.10 62.72 13.70 3 0 1000.00 -999 ? >ALA~A 151 56.18 65.72 17.23 57.70 65.64 17.41 56.94 65.68 17.32 2 0 1000.00 -999 ? >THR~A 152 55.24 69.40 16.95 56.13 71.09 15.87 55.68 70.25 16.41 2 0 1000.00 -999 ? >ILE~A 153 51.00 67.62 15.32 49.99 68.47 14.71 50.49 68.05 15.01 3 0 1000.00 -999 ? >GLU~A 154 52.13 63.97 18.79 53.43 62.30 18.85 52.78 63.14 18.82 2 0 1000.00 -999 ? >LYS~A 155 53.22 69.17 21.64 58.12 70.40 18.97 55.67 69.79 20.30 2 0 1000.00 -999 ? >ALA~A 156 50.63 71.71 20.49 50.42 72.18 19.06 50.52 71.94 19.77 2 0 1000.00 -999 ? >PHE~A 157 46.36 67.19 20.87 43.93 65.99 21.50 45.14 66.59 21.18 3 0 1000.00 -999 ? >LYS~A 158 49.12 68.54 24.67 52.28 64.03 26.40 50.70 66.29 25.53 2 0 1000.00 -999 ? >SER~B 3 35.03 52.76 15.35 37.12 52.34 14.22 36.07 52.55 14.78 2 0 1000.00 -999 ? >LYS~B 4 31.40 51.74 14.86 26.31 52.97 15.93 28.85 52.35 15.39 2 0 1000.00 -999 ? >ASN^B 5 31.61 47.44 13.23 31.45 45.31 13.27 31.53 46.37 13.25 2 0 1000.00 -999 ? >THR^B 6 35.46 46.61 15.95 36.45 47.83 17.47 35.95 47.22 16.71 2 0 1000.00 -999 ? >ILE^B 7 37.84 42.65 14.40 37.40 42.60 13.66 37.62 42.63 14.03 3 0 1000.00 -999 ? >CYH^B 8 37.23 41.63 19.05 36.55 41.51 21.76 36.89 41.57 20.41 2 0 1000.00 -999 ? >LEU^B 9 40.88 38.75 18.59 40.89 38.59 16.43 40.88 38.67 17.51 3 0 1000.00 -999 ? >TRP^B 10 39.56 34.41 25.10 36.11 35.52 26.59 37.83 34.97 25.85 3 0 1000.00 -999 ? >TYR^B 11 44.56 37.59 22.73 44.81 38.35 20.06 44.68 37.97 21.39 3 0 1000.00 -999 ? >ASP~B 12 44.82 32.81 27.50 45.15 32.08 29.46 44.98 32.44 28.48 2 0 1000.00 -999 ? >SER~B 13 46.55 37.16 29.06 46.09 36.20 31.27 46.32 36.68 30.17 2 0 1000.00 -999 ? >ALA~B 14 48.40 37.92 25.81 48.79 36.63 25.08 48.59 37.28 25.44 2 0 1000.00 -999 ? >ALA~B 15 46.40 40.69 24.06 45.17 41.40 24.61 45.79 41.04 24.33 2 0 1000.00 -999 ? >LEU~B 16 49.74 43.93 25.61 50.68 45.90 25.60 50.21 44.92 25.60 3 0 1000.00 -999 ? >GLU~B 17 53.35 38.66 23.15 53.47 36.57 23.59 53.41 37.61 23.37 2 0 1000.00 -999 ? >ALA~B 18 49.78 39.79 20.14 48.44 39.09 20.22 49.11 39.44 20.18 2 0 1000.00 -999 ? >ALA~B 19 48.89 43.37 19.15 48.12 44.35 20.02 48.51 43.86 19.58 2 0 1000.00 -999 ? >THR~B 20 52.56 44.37 19.41 53.83 44.91 21.11 53.20 44.64 20.26 2 0 1000.00 -999 ? >PHE~B 21 53.72 39.05 16.33 54.40 37.34 14.25 54.06 38.19 15.29 3 0 1000.00 -999 ? >TYR~B 22 48.73 41.15 15.30 47.49 38.86 16.31 48.11 40.00 15.81 3 0 1000.00 -999 ? >ALA~B 23 52.02 45.98 14.59 51.90 46.92 15.78 51.96 46.45 15.19 2 0 1000.00 -999 ? >GLU~B 24 56.59 43.09 15.21 57.70 42.46 16.91 57.14 42.77 16.06 2 0 1000.00 -999 ? >THR~B 25 54.69 42.42 11.24 54.40 40.31 11.71 54.55 41.37 11.47 2 0 1000.00 -999 ? >PHE~B 26 50.23 42.05 9.58 49.78 39.34 10.03 50.01 40.69 9.81 3 0 1000.00 -999 ? >PRO~B 27 51.27 45.79 5.23 52.00 46.38 7.29 51.63 46.08 6.26 3 0 1000.00 -999 ? >ASP~B 28 48.89 50.22 7.11 47.72 51.96 7.44 48.31 51.09 7.27 2 0 1000.00 -999 ? >SER^B 29 49.31 48.40 11.68 48.92 46.35 10.48 49.12 47.37 11.08 2 0 1000.00 -999 ? >ALA^B 30 49.58 49.79 15.18 49.56 51.30 14.94 49.57 50.54 15.06 2 0 1000.00 -999 ? >VAL^B 31 48.79 49.44 18.85 49.66 48.15 20.39 49.23 48.80 19.62 3 0 1000.00 -999 ? >LEU^B 32 45.19 52.40 19.01 45.18 52.72 16.87 45.19 52.56 17.94 3 0 1000.00 -999 ? >ALA^B 33 45.57 52.06 23.47 44.24 52.76 23.59 44.90 52.41 23.53 2 0 1000.00 -999 ? >VAL^B 34 45.89 49.79 26.48 47.76 48.75 26.92 46.83 49.27 26.70 3 0 1000.00 -999 ? >HIS^B 35 41.38 50.49 27.30 41.09 51.96 25.84 41.24 51.23 26.57 3 0 1000.00 -999 ? >ARG^B 36 47.12 49.16 33.51 49.53 47.47 32.49 48.32 48.31 33.00 2 0 1000.00 -999 ? >ALA~B 37 40.93 46.28 34.42 41.02 44.82 34.82 40.98 45.55 34.62 2 0 1000.00 -999 ? >PRO~B 38 37.31 48.52 35.44 39.34 48.15 36.34 38.33 48.34 35.89 3 0 1000.00 -999 ? >GLY~B 39 38.53 45.59 39.20 38.77 45.32 38.46 38.65 45.46 38.83 1 0 1000.00 -999 ? >ASP~B 40 39.18 41.16 41.06 40.83 41.76 42.32 40.01 41.46 41.69 2 0 1000.00 -999 ? >TYR~B 41 38.36 40.36 34.90 40.40 40.38 32.99 39.38 40.37 33.95 3 0 1000.00 -999 ? >PRO~B 42 35.29 36.30 35.34 37.29 36.58 36.36 36.29 36.44 35.85 3 0 1000.00 -999 ? >SER~B 43 40.81 36.04 34.40 40.06 36.60 32.18 40.43 36.32 33.29 2 0 1000.00 -999 ? >GLY~B 44 42.57 39.13 35.71 41.99 38.94 36.27 42.28 39.04 35.99 1 0 1000.00 -999 ? >LYS~B 45 43.33 41.28 38.72 46.36 37.39 41.10 44.85 39.34 39.91 2 0 1000.00 -999 ? >GLU~B 46 42.20 47.23 40.09 41.66 48.30 41.81 41.93 47.77 40.95 2 0 1000.00 -999 ? >GLY~B 47 45.29 46.82 36.99 45.01 46.11 36.69 45.15 46.46 36.84 1 0 1000.00 -999 ? >ASP~B 48 45.58 42.48 34.77 46.68 41.44 36.32 46.13 41.96 35.55 2 0 1000.00 -999 ? >VAL^B 49 45.61 44.58 30.88 46.99 44.78 29.20 46.30 44.68 30.04 3 0 1000.00 -999 ? >LEU^B 50 40.82 44.86 30.78 38.77 44.16 31.08 39.79 44.51 30.93 3 0 1000.00 -999 ? >THR^B 51 41.72 45.21 26.47 39.72 46.09 26.44 40.72 45.65 26.45 2 0 1000.00 -999 ? >VAL^B 52 44.08 46.53 23.83 46.17 45.85 23.77 45.12 46.19 23.80 3 0 1000.00 -999 ? >GLU^B 53 41.11 50.26 21.82 40.45 52.29 21.85 40.78 51.28 21.84 2 0 1000.00 -999 ? >PHE^B 54 45.28 45.49 17.68 44.29 42.90 17.34 44.79 44.19 17.51 3 0 1000.00 -999 ? >ARG^B 55 44.01 51.56 11.59 46.85 52.57 12.37 45.43 52.07 11.98 2 0 1000.00 -999 ? >VAL^B 56 45.66 45.90 11.29 45.49 43.98 12.34 45.57 44.94 11.81 3 0 1000.00 -999 ? >MET?B 57 45.65 47.03 7.67 47.80 43.59 6.32 46.72 45.31 6.99 2 0 1000.00 -999 ? >GLY~B 58 42.51 49.12 7.83 42.60 48.58 8.42 42.55 48.85 8.13 1 0 1000.00 -999 ? >ILE^B 59 40.67 45.46 10.24 39.44 45.11 9.61 40.05 45.29 9.92 3 0 1000.00 -999 ? >PRO^B 60 37.83 48.99 13.05 39.88 48.15 13.18 38.86 48.57 13.12 3 0 1000.00 -999 ? >CYH^B 61 40.45 45.59 16.48 41.60 44.09 14.40 41.03 44.84 15.44 2 0 1000.00 -999 ? >LEU^B 62 38.90 45.24 20.84 38.43 46.19 22.71 38.67 45.72 21.78 3 0 1000.00 -999 ? >GLY^B 63 42.28 42.22 21.98 41.80 42.83 22.37 42.04 42.53 22.17 1 0 1000.00 -999 ? >LEU^B 64 38.91 40.73 24.88 37.39 40.71 26.46 38.15 40.72 25.67 3 0 1000.00 -999 ? >ASN^B 65 43.27 39.86 28.82 45.12 40.21 27.83 44.19 40.03 28.33 2 0 1000.00 -999 ? >GLY~B 66 39.46 36.81 28.74 40.18 36.50 28.76 39.82 36.65 28.75 1 0 1000.00 -999 ? >GLY~B 67 41.48 33.81 29.93 41.19 33.88 29.17 41.33 33.84 29.55 1 0 1000.00 -999 ? >PRO~B 68 41.87 29.56 30.74 41.44 30.84 28.98 41.65 30.20 29.86 3 0 1000.00 -999 ? >ALA~B 69 37.55 29.99 28.32 36.53 31.02 28.82 37.04 30.50 28.57 2 0 1000.00 -999 ? >PHE~B 70 35.22 31.38 24.78 32.85 31.63 26.20 34.03 31.50 25.49 3 0 1000.00 -999 ? >ARG~B 71 40.78 25.30 23.00 43.06 25.06 25.08 41.92 25.18 24.04 2 0 1000.00 -999 ? >HIS~B 72 41.21 32.33 18.31 40.96 34.23 19.15 41.08 33.28 18.73 3 0 1000.00 -999 ? >SER~B 73 39.31 28.11 15.00 36.96 27.48 14.74 38.13 27.80 14.87 2 0 1000.00 -999 ? >GLU~B 74 40.92 27.07 10.19 41.53 25.64 11.64 41.23 26.35 10.92 2 0 1000.00 -999 ? >ALA~B 75 35.47 29.75 11.60 34.55 29.51 12.82 35.01 29.63 12.21 2 0 1000.00 -999 ? >PHE^B 76 37.94 35.32 12.86 39.45 37.64 12.52 38.69 36.48 12.69 3 0 1000.00 -999 ? >SER^B 77 40.26 34.31 9.80 39.97 33.17 7.64 40.11 33.74 8.72 2 0 1000.00 -999 ? >PHE^B 78 42.59 38.98 10.36 41.98 40.47 12.64 42.29 39.72 11.50 3 0 1000.00 -999 ? >GLN^B 79 42.15 36.49 2.30 40.71 35.80 0.91 41.43 36.15 1.60 2 0 1000.00 -999 ? >VAL^B 80 45.55 39.40 3.78 47.08 39.95 5.24 46.31 39.68 4.51 3 0 1000.00 -999 ? >ALA^B 81 45.95 40.33 0.10 45.01 41.27 -0.60 45.48 40.80 -0.25 2 0 1000.00 -999 ? >THR^B 82 49.63 40.29 -0.96 50.29 38.45 0.05 49.96 39.37 -0.46 2 0 1000.00 -999 ? >ASP~B 83 51.58 43.43 -3.80 50.20 44.46 -2.49 50.89 43.94 -3.14 2 0 1000.00 -999 ? >ASP~B 84 55.26 40.53 -5.28 55.98 41.86 -3.74 55.62 41.19 -4.51 2 0 1000.00 -999 ? >GLN~B 85 57.22 34.36 -3.81 55.43 33.22 -3.64 56.32 33.79 -3.72 2 0 1000.00 -999 ? >ALA~B 86 58.35 38.70 -1.31 59.17 39.90 -1.73 58.76 39.30 -1.52 2 0 1000.00 -999 ? >GLU~B 87 53.53 41.54 1.47 52.06 42.98 1.04 52.79 42.26 1.25 2 0 1000.00 -999 ? >THR~B 88 53.75 36.63 0.79 52.70 35.49 -0.75 53.23 36.06 0.02 2 0 1000.00 -999 ? >ASP~B 89 58.23 34.84 1.34 58.03 33.60 -0.43 58.13 34.22 0.45 2 0 1000.00 -999 ? >ARG~B 90 58.41 41.57 5.06 56.11 42.63 6.84 57.26 42.10 5.95 2 0 1000.00 -999 ? >LEU~B 91 52.90 38.22 5.66 52.46 40.35 5.64 52.68 39.28 5.65 3 0 1000.00 -999 ? >TRP~B 92 54.99 30.76 5.40 51.45 29.06 5.09 53.22 29.91 5.24 3 0 1000.00 -999 ? >ASN~B 93 58.60 33.83 7.06 59.26 32.67 5.40 58.93 33.25 6.23 2 0 1000.00 -999 ? >ALA~B 94 56.60 35.91 10.40 56.21 37.35 10.19 56.41 36.63 10.29 2 0 1000.00 -999 ? >ILE~B 95 52.02 34.29 10.76 50.79 34.63 10.41 51.40 34.46 10.58 3 0 1000.00 -999 ? >VAL~B 96 54.61 30.74 11.32 54.59 29.27 9.70 54.60 30.00 10.51 3 0 1000.00 -999 ? >ASP~B 97 59.15 32.19 12.07 59.76 31.25 10.24 59.45 31.72 11.15 2 0 1000.00 -999 ? >ASN~B 98 56.24 34.57 15.99 55.99 35.33 17.99 56.11 34.95 16.99 2 0 1000.00 -999 ? >GLY~B 99 55.41 29.99 17.60 55.16 30.29 16.88 55.29 30.14 17.24 1 0 1000.00 -999 ? >GLY~B 100 52.86 29.59 14.80 53.45 29.04 14.85 53.16 29.32 14.82 1 0 1000.00 -999 ? >GLU^B 101 50.67 25.70 14.53 52.04 24.20 15.08 51.35 24.95 14.81 2 0 1000.00 -999 ? >GLU^B 102 53.96 26.26 7.92 55.33 25.62 6.44 54.65 25.94 7.18 2 0 1000.00 -999 ? >SER~B 103 48.27 25.14 7.15 45.91 24.84 7.66 47.09 24.99 7.40 2 0 1000.00 -999 ? >ALA~B 104 46.83 24.72 3.63 45.82 23.61 3.47 46.32 24.16 3.55 2 0 1000.00 -999 ? >CYH~B 105 46.16 27.01 0.64 44.40 24.98 -0.06 45.28 26.00 0.29 2 0 1000.00 -999 ? >GLY~B 106 47.63 30.15 2.20 47.32 29.58 2.67 47.47 29.87 2.44 1 0 1000.00 -999 ? >TRP^B 107 43.40 28.86 4.01 40.45 29.68 6.49 41.93 29.27 5.25 3 0 1000.00 -999 ? >CYH^B 108 48.39 29.61 8.72 49.69 32.07 8.27 49.04 30.84 8.50 2 0 1000.00 -999 ? >ARG^B 109 46.31 27.44 14.72 45.35 24.65 13.77 45.83 26.05 14.24 2 0 1000.00 -999 ? >ASP~B 110 49.45 34.07 14.95 47.70 34.63 16.07 48.57 34.35 15.51 2 0 1000.00 -999 ? >LYS~B 111 50.91 31.62 18.29 54.92 33.50 22.31 52.91 32.56 20.30 2 0 1000.00 -999 ? >TRP~B 112 48.97 34.85 21.96 51.19 36.66 19.30 50.08 35.75 20.63 3 0 1000.00 -999 ? >GLY~B 113 45.72 30.35 17.58 45.75 31.12 17.36 45.74 30.73 17.47 1 0 1000.00 -999 ? >ILE~B 114 44.33 34.48 15.47 43.91 35.63 15.91 44.12 35.05 15.69 3 0 1000.00 -999 ? >SER^B 115 43.92 31.96 11.59 42.74 29.83 11.66 43.33 30.90 11.63 2 0 1000.00 -999 ? >TRP^B 116 47.10 35.12 11.72 46.45 38.97 11.31 46.77 37.04 11.52 3 0 1000.00 -999 ? >GLN^B 117 43.01 32.60 4.94 41.18 32.64 3.88 42.09 32.62 4.41 2 0 1000.00 -999 ? >ILE^B 118 49.74 34.88 3.71 49.95 36.09 4.41 49.84 35.48 4.06 3 0 1000.00 -999 ? >THR^B 119 46.63 35.23 -0.12 44.53 34.56 -0.01 45.58 34.90 -0.07 2 0 1000.00 -999 ? >PRO^B 120 49.79 34.87 -3.14 48.09 36.25 -2.69 48.94 35.56 -2.91 3 0 1000.00 -999 ? >ARG~B 121 46.61 42.75 -4.55 44.79 44.32 -2.68 45.70 43.54 -3.62 2 0 1000.00 -999 ? >VAL~B 122 47.04 36.90 -8.24 48.96 36.51 -9.32 48.00 36.71 -8.78 3 0 1000.00 -999 ? >LEU~B 123 45.95 33.12 -5.33 45.39 31.11 -4.69 45.67 32.12 -5.01 3 0 1000.00 -999 ? >SER~B 124 42.19 35.54 -5.62 42.39 36.32 -3.38 42.29 35.93 -4.50 2 0 1000.00 -999 ? >GLU~B 125 42.75 39.43 -8.94 44.43 40.68 -9.31 43.59 40.05 -9.13 2 0 1000.00 -999 ? >ALA~B 126 42.53 33.65 -10.71 43.79 32.84 -10.51 43.16 33.24 -10.61 2 0 1000.00 -999 ? >ILE~B 127 40.04 31.60 -7.10 40.15 30.85 -5.93 40.10 31.23 -6.52 3 0 1000.00 -999 ? >ALA~B 128 37.09 34.35 -9.30 36.94 35.58 -8.42 37.02 34.96 -8.86 2 0 1000.00 -999 ? >SER~B 129 37.88 34.59 -13.04 39.19 34.26 -15.09 38.54 34.42 -14.06 2 0 1000.00 -999 ? >PRO~B 130 36.21 36.40 -16.58 35.68 34.70 -15.24 35.94 35.55 -15.91 3 0 1000.00 -999 ? >ASP~B 131 38.82 32.16 -17.84 39.61 30.45 -18.92 39.21 31.30 -18.38 2 0 1000.00 -999 ? >ARG~B 132 33.72 28.94 -12.88 30.89 29.98 -12.16 32.31 29.46 -12.52 2 0 1000.00 -999 ? >ALA~B 133 38.02 26.33 -16.36 38.13 25.72 -17.76 38.07 26.02 -17.06 2 0 1000.00 -999 ? >ALA~B 134 41.13 28.45 -15.75 41.47 29.75 -16.47 41.30 29.10 -16.11 2 0 1000.00 -999 ? >ALA~B 135 39.76 29.36 -12.30 38.42 30.01 -12.06 39.09 29.69 -12.18 2 0 1000.00 -999 ? >ARG~B 136 38.22 22.96 -10.42 36.16 23.37 -8.14 37.19 23.17 -9.28 2 0 1000.00 -999 ? >ARG~B 137 44.22 24.38 -16.28 42.85 26.31 -18.28 43.54 25.34 -17.28 2 0 1000.00 -999 ? >ALA~B 138 44.19 27.64 -10.24 43.90 29.11 -10.31 44.04 28.38 -10.28 2 0 1000.00 -999 ? >PHE~B 139 39.77 25.96 -6.20 38.48 25.70 -3.77 39.13 25.83 -4.98 3 0 1000.00 -999 ? >GLU~B 140 41.56 21.61 -9.44 40.68 20.58 -7.80 41.12 21.09 -8.62 2 0 1000.00 -999 ? >ALA~B 141 46.91 24.09 -7.96 47.50 25.09 -8.93 47.20 24.59 -8.44 2 0 1000.00 -999 ? >MET?B 142 46.31 25.99 -4.68 43.20 28.33 -3.02 44.76 27.16 -3.85 2 0 1000.00 -999 ? >MET?B 143 45.22 22.66 -3.12 42.05 22.53 -1.93 43.64 22.60 -2.53 2 0 1000.00 -999 ? >THR~B 144 48.83 21.39 -3.41 49.24 21.33 -5.60 49.03 21.36 -4.50 2 0 1000.00 -999 ? >MET?B 145 50.35 24.28 -1.41 50.24 27.24 -4.50 50.29 25.76 -2.96 2 0 1000.00 -999 ? >GLY~B 146 50.84 25.56 2.10 50.99 25.97 1.32 50.91 25.77 1.71 1 0 1000.00 -999 ? >ARG~B 147 55.60 31.10 1.79 58.51 30.24 1.63 57.05 30.67 1.71 2 0 1000.00 -999 ? >ILE~B 148 50.18 31.18 -2.18 49.11 30.36 -2.65 49.65 30.77 -2.42 3 0 1000.00 -999 ? >ASP~B 149 54.58 28.86 -5.27 56.12 29.41 -6.67 55.35 29.14 -5.97 2 0 1000.00 -999 ? >ILE~B 150 52.84 34.27 -7.09 52.52 35.62 -6.82 52.68 34.94 -6.96 3 0 1000.00 -999 ? >ALA~B 151 54.47 31.53 -10.29 55.97 31.28 -10.28 55.22 31.41 -10.28 2 0 1000.00 -999 ? >THR~B 152 52.94 28.07 -10.03 53.50 26.28 -8.91 53.22 27.17 -9.47 2 0 1000.00 -999 ? >ILE~B 153 48.94 30.53 -8.66 47.75 29.91 -8.05 48.35 30.22 -8.35 3 0 1000.00 -999 ? >GLU~B 154 50.87 33.92 -12.09 52.48 35.29 -11.96 51.68 34.60 -12.02 2 0 1000.00 -999 ? >LYS~B 155 51.20 28.55 -14.86 54.83 23.57 -15.65 53.01 26.06 -15.26 2 0 1000.00 -999 ? >ALA~B 156 48.18 26.50 -13.81 47.83 26.10 -12.38 48.00 26.30 -13.09 2 0 1000.00 -999 ? >PHE~B 157 44.83 31.72 -14.44 42.74 33.38 -15.25 43.79 32.55 -14.84 3 0 1000.00 -999 ? >LYS~B 158 47.45 29.78 -18.11 52.14 33.24 -19.65 49.79 31.51 -18.88 2 0 1000.00 -999 ? >SER~C 3 41.37 54.02 5.55 39.08 53.93 4.77 40.22 53.98 5.16 2 0 1000.00 -999 ? >LYS~C 4 44.94 54.35 4.26 50.23 54.31 5.35 47.59 54.33 4.80 2 0 1000.00 -999 ? >ASN^C 5 44.43 55.82 -0.08 44.68 57.21 -1.66 44.55 56.51 -0.87 2 0 1000.00 -999 ? >THR^C 6 40.80 58.62 1.22 39.87 59.10 3.14 40.33 58.86 2.18 2 0 1000.00 -999 ? >ILE^C 7 38.25 59.99 -2.67 38.89 60.13 -3.92 38.57 60.06 -3.29 3 0 1000.00 -999 ? >CYH^C 8 38.99 64.22 -0.55 39.80 66.31 1.12 39.40 65.27 0.29 2 0 1000.00 -999 ? >LEU^C 9 35.24 65.70 -2.85 35.22 64.18 -4.40 35.23 64.94 -3.62 3 0 1000.00 -999 ? >TRP^C 10 36.27 73.58 -1.97 39.60 73.92 0.09 37.94 73.75 -0.94 3 0 1000.00 -999 ? >TYR^C 11 31.40 69.48 -1.16 31.20 66.96 -2.33 31.30 68.22 -1.74 3 0 1000.00 -999 ? >ASP~C 12 30.97 76.11 -2.05 30.25 78.01 -1.46 30.61 77.06 -1.76 2 0 1000.00 -999 ? >SER~C 13 28.98 74.70 2.15 27.27 76.02 1.20 28.13 75.36 1.68 2 0 1000.00 -999 ? >ALA~C 14 27.34 71.49 0.93 26.83 71.71 -0.49 27.09 71.60 0.22 2 0 1000.00 -999 ? >ALA~C 15 29.47 68.48 1.87 30.75 68.46 2.69 30.11 68.47 2.28 2 0 1000.00 -999 ? >LEU~C 16 26.20 67.44 5.34 25.39 66.08 6.87 25.79 66.76 6.11 3 0 1000.00 -999 ? >GLU~C 17 22.51 68.81 -0.38 22.24 70.49 -1.73 22.37 69.65 -1.06 2 0 1000.00 -999 ? >ALA~C 18 26.25 65.92 -1.30 27.57 66.47 -1.75 26.91 66.20 -1.53 2 0 1000.00 -999 ? >ALA~C 19 27.24 62.96 0.90 27.97 63.06 2.24 27.60 63.01 1.57 2 0 1000.00 -999 ? >THR~C 20 23.61 62.36 1.81 22.26 63.26 3.28 22.93 62.81 2.54 2 0 1000.00 -999 ? >PHE~C 21 22.41 63.32 -4.25 21.87 62.80 -6.93 22.14 63.06 -5.59 3 0 1000.00 -999 ? >TYR~C 22 27.39 61.41 -3.36 28.55 63.71 -4.49 27.97 62.56 -3.92 3 0 1000.00 -999 ? >ALA~C 23 24.33 57.64 0.04 24.39 58.01 1.51 24.36 57.83 0.77 2 0 1000.00 -999 ? >GLU~C 24 19.55 59.25 0.42 18.78 61.22 0.60 19.16 60.23 0.51 2 0 1000.00 -999 ? >THR~C 25 21.58 57.16 -4.82 21.83 58.85 -6.20 21.70 58.01 -5.51 2 0 1000.00 -999 ? >PHE~C 26 25.80 56.19 -6.28 25.96 58.24 -8.18 25.88 57.21 -7.23 3 0 1000.00 -999 ? >PRO~C 27 25.32 50.33 -5.67 24.72 51.63 -3.94 25.02 50.98 -4.81 3 0 1000.00 -999 ? >ASP~C 28 28.36 49.51 -1.18 29.98 49.25 0.17 29.17 49.38 -0.51 2 0 1000.00 -999 ? >SER~C 29 27.22 54.16 0.14 27.35 54.53 -2.26 27.29 54.35 -1.06 2 0 1000.00 -999 ? >ALA^C 30 26.72 55.91 3.48 26.98 54.80 4.48 26.85 55.35 3.98 2 0 1000.00 -999 ? >VAL^C 31 27.35 59.00 5.55 26.39 60.96 5.62 26.87 59.98 5.58 3 0 1000.00 -999 ? >LEU^C 32 31.24 57.38 7.73 31.45 55.64 6.47 31.34 56.51 7.10 3 0 1000.00 -999 ? >ALA^C 33 30.64 60.93 10.35 31.98 60.60 11.01 31.31 60.77 10.68 2 0 1000.00 -999 ? >VAL^C 34 30.23 64.68 10.54 28.24 65.40 9.90 29.23 65.04 10.22 3 0 1000.00 -999 ? >HIS^C 35 34.61 65.11 11.73 34.97 63.04 11.88 34.79 64.07 11.81 3 0 1000.00 -999 ? >ARG^C 36 29.81 69.68 13.45 26.80 69.03 13.80 28.31 69.35 13.63 2 0 1000.00 -999 ? >ALA~C 37 35.43 73.08 13.13 35.28 74.53 12.65 35.35 73.80 12.89 2 0 1000.00 -999 ? >PRO~C 38 39.57 72.33 14.43 37.61 72.86 15.40 38.59 72.59 14.91 3 0 1000.00 -999 ? >GLY~C 39 36.68 76.24 17.40 36.67 75.49 17.69 36.67 75.86 17.55 1 0 1000.00 -999 ? >ASP~C 48 27.57 74.35 11.73 27.71 73.11 13.47 27.64 73.73 12.60 2 0 1000.00 -999 ? >VAL^C 49 29.92 71.27 9.44 28.84 69.49 8.68 29.38 70.38 9.06 3 0 1000.00 -999 ? >LEU^C 50 34.83 71.68 9.45 36.76 72.67 8.91 35.79 72.17 9.18 3 0 1000.00 -999 ? >THR^C 51 34.09 67.89 7.15 36.11 67.48 7.90 35.10 67.68 7.53 2 0 1000.00 -999 ? >VAL^C 52 32.01 64.84 6.38 29.95 65.12 5.74 30.98 64.98 6.06 3 0 1000.00 -999 ? >GLU^C 53 35.10 61.10 7.87 35.89 59.96 9.45 35.50 60.53 8.66 2 0 1000.00 -999 ? >PHE^C 54 30.95 60.98 1.82 31.98 62.58 -0.25 31.47 61.78 0.78 3 0 1000.00 -999 ? >ARG^C 55 31.63 52.24 2.02 33.80 52.29 4.17 32.71 52.26 3.09 2 0 1000.00 -999 ? >VAL^C 56 30.58 55.99 -2.26 30.33 57.82 -3.42 30.45 56.90 -2.84 3 0 1000.00 -999 ? >MET?C 57 30.26 52.44 -3.66 28.44 53.23 -7.47 29.35 52.84 -5.57 2 0 1000.00 -999 ? >GLY~C 58 32.96 51.26 -1.32 32.93 52.03 -1.48 32.95 51.64 -1.40 1 0 1000.00 -999 ? >ILE^C 59 35.36 55.10 -3.03 36.57 54.73 -3.68 35.97 54.91 -3.36 3 0 1000.00 -999 ? >PRO^C 60 38.21 54.93 1.46 36.15 55.63 0.90 37.18 55.28 1.18 3 0 1000.00 -999 ? >CYH^C 61 35.66 59.83 1.02 34.50 59.25 -1.46 35.08 59.54 -0.22 2 0 1000.00 -999 ? >LEU^C 62 37.46 63.35 3.54 37.93 64.32 5.41 37.70 63.83 4.47 3 0 1000.00 -999 ? >GLY^C 63 34.08 66.18 1.97 34.50 66.15 2.70 34.29 66.17 2.34 1 0 1000.00 -999 ? >LEU^C 64 37.02 69.79 2.74 38.43 70.96 3.90 37.73 70.38 3.32 3 0 1000.00 -999 ? >ASN^C 65 32.28 72.84 4.41 30.58 71.64 3.94 31.43 72.24 4.17 2 0 1000.00 -999 ? >GLY~C 66 36.02 75.22 2.36 35.34 75.34 1.99 35.68 75.28 2.18 1 0 1000.00 -999 ? >GLY~C 67 34.07 77.88 0.49 34.39 77.21 0.15 34.23 77.54 0.32 1 0 1000.00 -999 ? >PRO~C 68 33.31 80.77 -2.64 34.15 78.69 -2.52 33.73 79.73 -2.58 3 0 1000.00 -999 ? >ALA~C 69 38.04 78.83 -3.65 39.08 78.73 -2.56 38.56 78.78 -3.11 2 0 1000.00 -999 ? >PHE~C 70 40.43 74.91 -4.44 42.85 75.80 -3.43 41.64 75.35 -3.93 3 0 1000.00 -999 ? >ARG~C 71 35.86 77.76 -10.73 33.69 79.98 -10.46 34.78 78.87 -10.59 2 0 1000.00 -999 ? >HIS~C 72 34.67 69.52 -7.96 34.97 68.88 -5.99 34.82 69.20 -6.97 3 0 1000.00 -999 ? >SER~C 73 36.66 69.88 -13.34 39.03 69.84 -13.81 37.84 69.86 -13.57 2 0 1000.00 -999 ? >GLU~C 74 34.91 67.10 -17.37 34.34 69.15 -17.59 34.62 68.12 -17.48 2 0 1000.00 -999 ? >ALA~C 75 40.26 66.17 -14.47 41.21 67.22 -13.90 40.74 66.69 -14.18 2 0 1000.00 -999 ? >PHE^C 76 37.93 63.51 -9.33 36.45 61.74 -7.77 37.19 62.62 -8.55 3 0 1000.00 -999 ? >SER^C 77 35.64 61.81 -12.14 36.05 60.90 -14.36 35.85 61.36 -13.25 2 0 1000.00 -999 ? >PHE^C 78 33.35 59.24 -8.09 34.07 59.92 -5.48 33.71 59.58 -6.78 3 0 1000.00 -999 ? >GLN^C 79 33.97 54.74 -15.31 35.43 54.08 -16.67 34.70 54.41 -15.99 2 0 1000.00 -999 ? >VAL^C 80 30.45 53.94 -12.28 28.85 54.70 -11.02 29.65 54.32 -11.65 3 0 1000.00 -999 ? >ALA^C 81 30.12 50.48 -13.87 31.08 49.33 -13.57 30.60 49.90 -13.72 2 0 1000.00 -999 ? >THR^C 82 26.48 49.67 -14.65 25.80 51.62 -15.36 26.14 50.65 -15.00 2 0 1000.00 -999 ? >ASP~C 83 24.42 45.50 -14.24 25.95 45.33 -12.74 25.18 45.41 -13.49 2 0 1000.00 -999 ? >ASP~C 84 20.79 46.30 -17.32 20.01 46.62 -15.34 20.40 46.46 -16.33 2 0 1000.00 -999 ? >GLN~C 85 18.96 51.46 -21.15 20.78 52.38 -21.81 19.87 51.92 -21.48 2 0 1000.00 -999 ? >ALA~C 86 17.66 50.40 -16.24 16.88 49.26 -15.62 17.27 49.83 -15.93 2 0 1000.00 -999 ? >GLU~C 87 22.56 50.60 -12.31 24.14 49.35 -11.68 23.35 49.97 -12.00 2 0 1000.00 -999 ? >THR~C 88 22.35 53.31 -16.36 23.46 52.90 -18.22 22.90 53.10 -17.29 2 0 1000.00 -999 ? >ASP~C 89 17.88 54.99 -17.34 18.09 54.55 -19.45 17.99 54.77 -18.40 2 0 1000.00 -999 ? >ARG~C 90 17.84 53.35 -9.76 20.09 53.69 -7.64 18.97 53.52 -8.70 2 0 1000.00 -999 ? >LEU~C 91 23.16 55.91 -11.95 23.45 54.45 -10.36 23.31 55.18 -11.15 3 0 1000.00 -999 ? >TRP~C 92 21.07 60.63 -17.92 24.64 61.40 -19.33 22.86 61.02 -18.62 3 0 1000.00 -999 ? >ASN~C 93 17.50 59.93 -14.34 16.85 59.46 -16.34 17.18 59.69 -15.34 2 0 1000.00 -999 ? >ALA~C 94 19.65 60.99 -10.54 20.14 59.89 -9.62 19.90 60.44 -10.08 2 0 1000.00 -999 ? >ILE~C 95 24.14 62.44 -11.68 25.34 61.92 -11.62 24.74 62.18 -11.65 3 0 1000.00 -999 ? >VAL~C 96 21.49 65.11 -14.06 21.52 64.80 -16.23 21.51 64.95 -15.15 3 0 1000.00 -999 ? >ASP~C 97 16.88 64.77 -12.50 16.30 63.86 -14.37 16.59 64.31 -13.43 2 0 1000.00 -999 ? >ASN~C 98 19.90 66.07 -8.16 20.10 66.98 -6.25 20.00 66.52 -7.21 2 0 1000.00 -999 ? >GLY~C 99 20.55 70.32 -10.64 20.84 69.59 -10.82 20.69 69.96 -10.73 1 0 1000.00 -999 ? >GLY~C 100 23.19 68.55 -12.72 22.56 68.89 -13.11 22.87 68.72 -12.92 1 0 1000.00 -999 ? >GLU^C 101 25.03 70.96 -15.98 23.34 71.99 -16.73 24.19 71.48 -16.35 2 0 1000.00 -999 ? >GLU^C 102 22.07 65.27 -19.74 20.80 64.55 -21.25 21.43 64.91 -20.49 2 0 1000.00 -999 ? >SER~C 103 27.81 65.68 -21.09 30.13 66.42 -20.94 28.97 66.05 -21.01 2 0 1000.00 -999 ? >ALA~C 104 29.33 63.40 -23.76 30.33 63.96 -24.74 29.83 63.68 -24.25 2 0 1000.00 -999 ? >CYH~C 105 30.11 59.69 -23.86 31.98 60.47 -25.82 31.05 60.08 -24.84 2 0 1000.00 -999 ? >GLY~C 106 28.49 58.80 -20.54 28.85 59.51 -20.62 28.67 59.16 -20.58 1 0 1000.00 -999 ? >TRP^C 107 32.64 60.98 -20.12 35.53 62.32 -17.82 34.09 61.65 -18.97 3 0 1000.00 -999 ? >CYH^C 108 27.62 64.04 -16.56 26.35 62.03 -15.04 26.99 63.03 -15.80 2 0 1000.00 -999 ? >ARG^C 109 30.47 69.31 -15.14 28.85 70.33 -17.58 29.66 69.82 -16.36 2 0 1000.00 -999 ? >ASP~C 110 26.56 65.82 -9.14 28.25 66.31 -7.89 27.41 66.07 -8.51 2 0 1000.00 -999 ? >LYS~C 111 24.93 69.88 -8.55 20.79 71.83 -4.22 22.86 70.85 -6.39 2 0 1000.00 -999 ? >TRP~C 112 26.87 70.47 -3.83 24.69 67.24 -4.29 25.78 68.86 -4.06 3 0 1000.00 -999 ? >GLY~C 113 30.21 70.30 -10.05 30.16 69.64 -9.62 30.19 69.97 -9.84 1 0 1000.00 -999 ? >ILE~C 114 31.58 65.97 -8.34 32.00 65.57 -7.19 31.79 65.77 -7.76 3 0 1000.00 -999 ? >SER^C 115 32.07 64.74 -12.80 33.23 66.11 -14.46 32.65 65.42 -13.63 2 0 1000.00 -999 ? >TRP^C 116 28.87 62.79 -10.54 29.33 60.02 -7.79 29.10 61.41 -9.16 3 0 1000.00 -999 ? >GLN^C 117 33.05 59.25 -16.74 34.92 58.39 -17.28 33.99 58.82 -17.01 2 0 1000.00 -999 ? >ILE^C 118 26.37 56.76 -15.81 26.16 56.50 -14.45 26.26 56.63 -15.13 3 0 1000.00 -999 ? >THR^C 119 29.53 53.60 -17.96 31.63 54.10 -18.40 30.58 53.85 -18.18 2 0 1000.00 -999 ? >PRO^C 120 26.40 51.51 -20.20 28.08 51.00 -18.83 27.24 51.26 -19.51 3 0 1000.00 -999 ? >ARG~C 121 29.67 45.29 -15.01 30.86 45.90 -12.24 30.27 45.59 -13.62 2 0 1000.00 -999 ? >VAL~C 122 29.42 46.18 -21.78 27.28 45.86 -22.08 28.35 46.02 -21.93 3 0 1000.00 -999 ? >LEU~C 123 30.32 50.87 -22.85 30.83 52.61 -24.06 30.57 51.74 -23.45 3 0 1000.00 -999 ? >SER~C 124 34.06 49.12 -21.13 33.86 50.34 -19.09 33.96 49.73 -20.11 2 0 1000.00 -999 ? >GLU~C 125 33.29 43.93 -20.58 31.88 42.38 -20.28 32.59 43.16 -20.43 2 0 1000.00 -999 ? >ALA~C 126 33.72 46.47 -25.92 32.43 47.10 -26.43 33.07 46.79 -26.17 2 0 1000.00 -999 ? >ILE~C 127 36.22 50.61 -25.34 36.09 52.01 -25.22 36.15 51.31 -25.28 3 0 1000.00 -999 ? >ALA~C 128 38.93 47.00 -24.48 38.93 46.74 -22.96 38.93 46.87 -23.72 2 0 1000.00 -999 ? >SER~C 129 38.15 44.00 -26.73 36.82 42.70 -28.31 37.48 43.35 -27.52 2 0 1000.00 -999 ? >PRO~C 130 40.14 40.22 -27.43 40.42 42.33 -28.11 40.28 41.27 -27.77 3 0 1000.00 -999 ? >ASP~C 131 37.18 41.66 -31.63 36.29 41.85 -33.60 36.74 41.75 -32.61 2 0 1000.00 -999 ? >ARG~C 132 41.56 48.29 -32.93 44.29 48.52 -31.46 42.92 48.40 -32.19 2 0 1000.00 -999 ? >ALA~C 133 37.25 46.15 -35.56 36.95 45.21 -36.70 37.10 45.68 -36.13 2 0 1000.00 -999 ? >ALA~C 134 34.37 45.55 -33.11 34.05 44.23 -32.44 34.21 44.89 -32.78 2 0 1000.00 -999 ? >ALA~C 135 36.06 47.64 -30.42 37.46 47.39 -29.88 36.76 47.52 -30.15 2 0 1000.00 -999 ? >ARG~C 136 38.29 52.07 -35.93 39.84 49.56 -36.83 39.07 50.81 -36.38 2 0 1000.00 -999 ? >ARG~C 137 31.47 47.70 -36.50 32.84 44.94 -36.26 32.15 46.32 -36.38 2 0 1000.00 -999 ? >ALA~C 138 31.73 50.57 -30.27 32.00 49.50 -29.21 31.86 50.04 -29.74 2 0 1000.00 -999 ? >PHE~C 139 36.65 54.29 -29.47 38.46 56.17 -28.48 37.56 55.23 -28.98 3 0 1000.00 -999 ? >GLU~C 140 34.33 55.03 -34.65 34.46 54.22 -36.60 34.39 54.62 -35.62 2 0 1000.00 -999 ? >ALA~C 141 29.23 54.77 -31.55 28.60 53.41 -31.36 28.91 54.09 -31.45 2 0 1000.00 -999 ? >MET?C 142 30.07 55.99 -28.01 33.15 55.63 -25.07 31.61 55.81 -26.54 2 0 1000.00 -999 ? >MET?C 143 31.37 59.28 -29.42 35.58 59.22 -30.49 33.47 59.25 -29.95 2 0 1000.00 -999 ? >THR~C 144 27.89 60.15 -30.81 27.36 58.52 -32.19 27.63 59.33 -31.50 2 0 1000.00 -999 ? >MET?C 145 26.20 59.71 -27.42 26.09 55.48 -26.94 26.14 57.60 -27.18 2 0 1000.00 -999 ? >GLY~C 146 25.45 61.61 -24.26 25.33 60.76 -24.45 25.39 61.18 -24.35 1 0 1000.00 -999 ? >ARG~C 147 20.81 57.80 -20.10 17.78 58.18 -20.12 19.29 57.99 -20.11 2 0 1000.00 -999 ? >ILE~C 148 26.13 54.75 -22.46 27.20 54.84 -23.37 26.67 54.79 -22.91 3 0 1000.00 -999 ? >ASP~C 149 21.76 53.86 -26.22 20.07 52.59 -26.59 20.91 53.23 -26.41 2 0 1000.00 -999 ? >ILE~C 150 23.29 48.99 -23.18 23.58 48.29 -22.00 23.44 48.64 -22.59 3 0 1000.00 -999 ? >ALA~C 151 21.60 48.30 -27.25 20.09 48.35 -27.41 20.85 48.33 -27.33 2 0 1000.00 -999 ? >THR~C 152 23.17 50.73 -29.74 22.66 52.74 -30.45 22.91 51.74 -30.10 2 0 1000.00 -999 ? >ILE~C 153 27.14 50.11 -26.95 28.34 50.84 -27.10 27.74 50.47 -27.03 3 0 1000.00 -999 ? >GLU~C 154 25.14 45.19 -26.39 23.54 44.39 -25.25 24.34 44.79 -25.82 2 0 1000.00 -999 ? >LYS~C 155 24.60 46.54 -32.22 20.92 46.77 -36.19 22.76 46.65 -34.20 2 0 1000.00 -999 ? >ALA~C 156 27.66 48.53 -33.27 28.08 49.89 -32.69 27.87 49.21 -32.98 2 0 1000.00 -999 ? >PHE~C 157 31.16 44.77 -29.74 33.31 43.13 -29.02 32.23 43.95 -29.38 3 0 1000.00 -999 ? >LYS~C 158 28.26 43.08 -33.39 23.92 38.78 -32.78 26.09 40.93 -33.09 2 0 1000.00 -999 ? >SER~D 3 40.77 45.49 0.63 38.48 45.86 1.24 39.63 45.67 0.93 2 0 1000.00 -999 ? >LYS~D 4 44.18 44.65 2.05 49.40 43.99 1.04 46.79 44.32 1.54 2 0 1000.00 -999 ? >ASN^D 5 43.27 43.30 6.37 43.21 41.91 7.96 43.24 42.61 7.17 2 0 1000.00 -999 ? >THR^D 6 39.28 41.08 4.89 38.43 40.72 2.91 38.85 40.90 3.90 2 0 1000.00 -999 ? >ILE^D 7 36.40 40.14 8.65 36.98 39.83 9.88 36.69 39.98 9.27 3 0 1000.00 -999 ? >CYH^D 8 36.60 35.83 6.57 37.17 33.61 4.98 36.89 34.72 5.78 2 0 1000.00 -999 ? >LEU^D 9 32.54 34.98 8.67 32.69 36.52 10.18 32.62 35.75 9.42 3 0 1000.00 -999 ? >TRP^D 10 32.42 27.01 7.90 35.74 26.15 5.99 34.08 26.58 6.94 3 0 1000.00 -999 ? >TYR^D 11 28.24 31.81 6.87 28.33 34.37 8.02 28.28 33.09 7.45 3 0 1000.00 -999 ? >ASP~D 12 26.80 25.33 7.69 25.99 23.48 7.07 26.39 24.41 7.38 2 0 1000.00 -999 ? >SER~D 13 25.25 26.96 3.42 23.28 25.83 4.20 24.26 26.39 3.81 2 0 1000.00 -999 ? >ALA~D 14 24.03 30.41 4.54 23.42 30.25 5.94 23.72 30.33 5.24 2 0 1000.00 -999 ? >ALA~D 15 26.66 33.05 3.73 27.94 32.85 2.95 27.30 32.95 3.34 2 0 1000.00 -999 ? >LEU~D 16 23.82 34.54 0.07 23.22 35.97 -1.45 23.52 35.26 -0.69 3 0 1000.00 -999 ? >GLU~D 17 19.59 33.84 5.39 18.75 32.08 6.21 19.17 32.96 5.80 2 0 1000.00 -999 ? >ALA~D 18 23.62 36.08 6.69 24.82 35.35 7.28 24.22 35.71 6.98 2 0 1000.00 -999 ? >ALA~D 19 25.20 38.89 4.61 26.01 38.68 3.36 25.61 38.78 3.98 2 0 1000.00 -999 ? >THR~D 20 21.75 39.98 3.45 20.42 39.27 1.85 21.09 39.62 2.65 2 0 1000.00 -999 ? >PHE~D 21 20.00 39.30 9.42 19.22 39.99 12.00 19.61 39.65 10.71 3 0 1000.00 -999 ? >TYR~D 22 25.34 40.47 8.79 26.08 38.03 9.97 25.71 39.25 9.38 3 0 1000.00 -999 ? >ALA~D 23 22.98 44.57 5.24 23.03 44.19 3.77 23.01 44.38 4.51 2 0 1000.00 -999 ? >GLU~D 24 18.06 42.99 6.37 17.06 41.56 5.10 17.56 42.28 5.73 2 0 1000.00 -999 ? >THR~D 25 20.10 45.53 9.92 19.93 43.81 11.31 20.02 44.67 10.61 2 0 1000.00 -999 ? >PHE~D 26 24.37 45.78 11.62 24.14 43.67 13.42 24.26 44.73 12.52 3 0 1000.00 -999 ? >PRO~D 27 24.89 51.66 11.06 24.14 50.48 9.27 24.51 51.07 10.16 3 0 1000.00 -999 ? >ASP~D 28 28.29 51.92 6.82 29.98 52.00 5.53 29.14 51.96 6.17 2 0 1000.00 -999 ? >SER~D 29 26.47 47.49 5.40 26.41 47.15 7.79 26.44 47.32 6.59 2 0 1000.00 -999 ? >ALA^D 30 25.89 45.90 1.98 26.35 46.98 1.03 26.12 46.44 1.50 2 0 1000.00 -999 ? >VAL^D 31 26.17 42.71 -0.03 24.91 40.93 -0.16 25.54 41.82 -0.09 3 0 1000.00 -999 ? >LEU^D 32 30.36 43.73 -2.02 30.77 45.38 -0.65 30.57 44.56 -1.33 3 0 1000.00 -999 ? >ALA^D 33 29.45 40.30 -4.71 30.88 40.37 -5.24 30.16 40.34 -4.98 2 0 1000.00 -999 ? >VAL^D 34 28.35 36.69 -4.96 26.25 36.24 -4.45 27.30 36.46 -4.70 3 0 1000.00 -999 ? >HIS^D 35 32.70 35.53 -5.82 33.39 37.50 -6.01 33.04 36.52 -5.91 3 0 1000.00 -999 ? >ARG^D 36 27.49 31.96 -8.56 24.40 32.04 -8.53 25.95 32.00 -8.55 2 0 1000.00 -999 ? >ALA~D 37 32.57 27.54 -7.30 32.24 26.14 -6.84 32.40 26.84 -7.07 2 0 1000.00 -999 ? >PRO~D 38 36.77 27.57 -8.34 34.80 27.44 -9.48 35.79 27.50 -8.91 3 0 1000.00 -999 ? >ASP~D 48 24.99 27.46 -7.11 24.54 25.68 -8.30 24.77 26.57 -7.70 2 0 1000.00 -999 ? >VAL^D 49 27.04 30.23 -3.87 26.21 32.13 -3.09 26.63 31.18 -3.48 3 0 1000.00 -999 ? >LEU^D 50 31.79 29.09 -3.64 33.50 27.83 -2.96 32.65 28.46 -3.30 3 0 1000.00 -999 ? >THR^D 51 31.54 32.91 -1.30 33.65 33.02 -1.92 32.60 32.96 -1.61 2 0 1000.00 -999 ? >VAL^D 52 29.90 36.25 -0.62 27.80 36.31 -0.08 28.85 36.28 -0.35 3 0 1000.00 -999 ? >GLU^D 53 33.67 39.47 -2.00 34.63 40.51 -3.57 34.15 39.99 -2.78 2 0 1000.00 -999 ? >PHE^D 54 29.23 40.22 3.83 29.86 38.52 5.96 29.54 39.37 4.90 3 0 1000.00 -999 ? >ARG^D 55 31.27 48.76 3.82 33.58 48.37 1.83 32.42 48.56 2.83 2 0 1000.00 -999 ? >VAL^D 56 29.39 45.24 7.97 28.83 43.46 9.13 29.11 44.35 8.55 3 0 1000.00 -999 ? >MET?D 57 29.54 48.77 9.35 27.35 48.34 13.02 28.44 48.55 11.18 2 0 1000.00 -999 ? >GLY~D 58 32.48 49.53 7.11 32.33 48.78 7.29 32.41 49.15 7.20 1 0 1000.00 -999 ? >ILE^D 59 34.19 45.39 8.93 35.43 45.49 9.64 34.81 45.44 9.29 3 0 1000.00 -999 ? >PRO^D 60 37.30 45.15 4.58 35.11 44.72 5.05 36.21 44.94 4.81 3 0 1000.00 -999 ? >CYH^D 61 34.06 40.65 4.87 32.85 41.40 7.32 33.45 41.03 6.09 2 0 1000.00 -999 ? >LEU^D 62 35.43 36.91 2.45 35.81 35.85 0.59 35.62 36.38 1.52 3 0 1000.00 -999 ? >GLY^D 63 31.61 34.62 3.85 32.04 34.60 3.12 31.83 34.61 3.48 1 0 1000.00 -999 ? >LEU^D 64 33.97 30.54 3.18 34.97 28.85 2.10 34.47 29.69 2.64 3 0 1000.00 -999 ? >ASN^D 65 28.89 28.31 1.33 27.35 29.73 1.71 28.12 29.02 1.52 2 0 1000.00 -999 ? >GLY~D 66 32.15 25.41 3.54 31.44 25.38 3.89 31.80 25.40 3.72 1 0 1000.00 -999 ? >GLY~D 67 29.75 23.11 5.35 30.14 23.72 5.70 29.94 23.41 5.52 1 0 1000.00 -999 ? >PRO~D 68 28.34 20.41 8.33 29.55 22.30 8.35 28.95 21.35 8.34 3 0 1000.00 -999 ? >ALA~D 69 33.32 21.58 9.65 34.39 21.52 8.58 33.85 21.55 9.12 2 0 1000.00 -999 ? >PHE~D 70 36.20 25.12 10.57 38.48 23.87 9.65 37.34 24.49 10.11 3 0 1000.00 -999 ? >ARG~D 71 30.26 25.05 17.85 29.45 22.45 19.29 29.86 23.75 18.57 2 0 1000.00 -999 ? >HIS~D 72 31.21 31.39 13.77 31.72 31.92 11.81 31.47 31.65 12.79 3 0 1000.00 -999 ? >SER~D 73 32.83 30.70 19.24 35.15 30.41 19.77 33.99 30.56 19.50 2 0 1000.00 -999 ? >GLU~D 74 31.31 33.75 23.17 30.46 31.81 23.40 30.89 32.78 23.29 2 0 1000.00 -999 ? >ALA~D 75 36.87 33.79 20.49 37.66 32.58 19.96 37.26 33.18 20.22 2 0 1000.00 -999 ? >PHE^D 76 35.24 36.74 15.27 34.08 38.67 13.66 34.66 37.70 14.46 3 0 1000.00 -999 ? >SER^D 77 33.09 38.79 17.96 33.49 39.71 20.20 33.29 39.25 19.08 2 0 1000.00 -999 ? >PHE^D 78 31.33 41.68 13.87 32.06 40.89 11.31 31.70 41.29 12.59 3 0 1000.00 -999 ? >GLN^D 79 32.42 46.05 21.07 33.93 46.49 22.50 33.18 46.27 21.79 2 0 1000.00 -999 ? >VAL^D 80 29.22 47.42 17.90 27.59 46.88 16.57 28.41 47.15 17.24 3 0 1000.00 -999 ? >ALA^D 81 29.37 50.88 19.50 30.49 51.85 19.24 29.93 51.36 19.37 2 0 1000.00 -999 ? >THR^D 82 25.89 52.25 20.13 24.90 50.42 20.83 25.39 51.33 20.48 2 0 1000.00 -999 ? >ASP~D 83 24.51 56.71 19.62 26.02 56.63 18.08 25.27 56.67 18.85 2 0 1000.00 -999 ? >ASP~D 84 20.79 56.58 22.51 20.03 56.32 20.50 20.41 56.45 21.51 2 0 1000.00 -999 ? >GLN~D 85 17.99 51.81 26.34 19.56 50.63 27.15 18.78 51.22 26.74 2 0 1000.00 -999 ? >ALA~D 86 17.11 53.03 21.42 16.51 54.27 20.77 16.81 53.65 21.10 2 0 1000.00 -999 ? >GLU~D 87 22.01 51.92 17.67 23.71 52.95 17.00 22.86 52.44 17.33 2 0 1000.00 -999 ? >THR~D 88 21.19 49.37 21.70 22.31 49.59 23.57 21.75 49.48 22.64 2 0 1000.00 -999 ? >ASP~D 89 16.50 48.46 22.60 16.68 48.84 24.71 16.59 48.65 23.65 2 0 1000.00 -999 ? >ARG~D 90 16.77 49.78 14.88 19.04 48.91 12.92 17.90 49.35 13.90 2 0 1000.00 -999 ? >LEU~D 91 21.71 46.62 17.33 22.29 47.97 15.71 22.00 47.29 16.52 3 0 1000.00 -999 ? >TRP~D 92 18.71 42.35 23.19 22.04 40.95 24.73 20.38 41.65 23.96 3 0 1000.00 -999 ? >ASN~D 93 15.38 43.60 19.58 14.79 44.16 21.56 15.09 43.88 20.57 2 0 1000.00 -999 ? >ALA~D 94 17.38 42.27 15.81 18.01 43.30 14.91 17.70 42.78 15.36 2 0 1000.00 -999 ? >ILE~D 95 21.53 40.13 17.00 22.86 40.37 16.97 22.20 40.25 16.98 3 0 1000.00 -999 ? >VAL~D 96 18.53 37.90 19.28 18.61 38.14 21.45 18.57 38.02 20.36 3 0 1000.00 -999 ? >ASP~D 97 13.98 38.88 17.82 13.78 39.93 19.72 13.88 39.41 18.77 2 0 1000.00 -999 ? >ASN~D 98 16.77 37.32 13.35 16.88 36.41 11.41 16.82 36.86 12.38 2 0 1000.00 -999 ? >GLY~D 99 17.00 32.94 15.66 17.33 33.60 15.94 17.17 33.27 15.80 1 0 1000.00 -999 ? >GLY~D 100 19.74 34.24 17.97 19.03 34.01 18.29 19.38 34.12 18.13 1 0 1000.00 -999 ? >GLU^D 101 20.72 31.49 21.42 18.89 30.96 22.34 19.81 31.23 21.88 2 0 1000.00 -999 ? >GLU^D 102 18.88 37.59 24.99 17.65 38.44 26.48 18.26 38.01 25.74 2 0 1000.00 -999 ? >SER~D 103 24.40 36.24 26.51 26.57 35.13 26.44 25.48 35.68 26.48 2 0 1000.00 -999 ? >ALA~D 104 26.12 38.23 29.26 26.99 37.49 30.25 26.56 37.86 29.76 2 0 1000.00 -999 ? >CYH~D 105 27.47 41.81 29.43 29.06 40.82 31.54 28.26 41.32 30.48 2 0 1000.00 -999 ? >GLY~D 106 26.17 43.00 26.06 26.41 42.23 26.16 26.29 42.61 26.11 1 0 1000.00 -999 ? >TRP^D 107 29.95 40.15 25.80 32.71 38.33 23.66 31.33 39.24 24.73 3 0 1000.00 -999 ? >CYH^D 108 24.68 37.94 22.05 23.77 40.04 20.44 24.23 38.99 21.24 2 0 1000.00 -999 ? >ARG^D 109 26.79 32.31 20.59 24.87 31.48 22.89 25.83 31.90 21.74 2 0 1000.00 -999 ? >ASP~D 110 23.63 36.32 14.59 25.28 35.53 13.41 24.45 35.93 14.00 2 0 1000.00 -999 ? >LYS~D 111 21.39 32.60 13.92 17.73 30.87 8.97 19.56 31.74 11.45 2 0 1000.00 -999 ? >TRP~D 112 23.39 31.63 9.25 21.76 35.19 9.63 22.58 33.41 9.44 3 0 1000.00 -999 ? >GLY~D 113 26.43 31.28 15.68 26.51 31.95 15.25 26.47 31.61 15.47 1 0 1000.00 -999 ? >ILE~D 114 28.61 35.29 14.03 29.21 35.65 12.91 28.91 35.47 13.47 3 0 1000.00 -999 ? >SER^D 115 29.07 36.51 18.48 29.96 34.98 20.15 29.51 35.75 19.31 2 0 1000.00 -999 ? >TRP^D 116 26.32 38.93 16.07 27.26 41.57 13.33 26.79 40.25 14.70 3 0 1000.00 -999 ? >GLN^D 117 30.77 41.80 22.46 32.73 42.34 23.08 31.75 42.07 22.77 2 0 1000.00 -999 ? >ILE^D 118 24.58 45.34 21.29 24.42 45.60 19.90 24.50 45.47 20.59 3 0 1000.00 -999 ? >THR^D 119 28.15 47.91 23.55 30.09 47.04 24.05 29.12 47.48 23.80 2 0 1000.00 -999 ? >PRO^D 120 25.37 50.49 25.74 27.11 50.74 24.39 26.24 50.62 25.06 3 0 1000.00 -999 ? >ARG~D 121 29.68 56.10 20.61 30.89 55.30 17.91 30.29 55.70 19.26 2 0 1000.00 -999 ? >VAL~D 122 28.97 55.25 27.44 27.30 56.29 28.47 28.14 55.77 27.95 3 0 1000.00 -999 ? >LEU~D 123 29.19 50.49 28.48 29.39 48.65 29.63 29.29 49.57 29.05 3 0 1000.00 -999 ? >SER~D 124 33.22 51.59 26.90 32.83 50.44 24.83 33.02 51.02 25.86 2 0 1000.00 -999 ? >GLU~D 125 33.41 56.78 26.24 32.02 58.25 25.62 32.72 57.52 25.93 2 0 1000.00 -999 ? >ALA~D 126 33.18 54.35 31.68 31.80 53.91 32.14 32.49 54.13 31.91 2 0 1000.00 -999 ? >ILE~D 127 35.01 49.85 31.15 34.61 49.00 32.13 34.81 49.42 31.64 3 0 1000.00 -999 ? >ALA~D 128 38.33 52.90 30.50 38.47 53.08 28.99 38.40 52.99 29.74 2 0 1000.00 -999 ? >SER~D 129 37.98 56.01 32.70 36.88 57.60 34.19 37.43 56.80 33.44 2 0 1000.00 -999 ? >PRO~D 130 40.76 59.28 33.33 40.46 57.21 34.17 40.61 58.25 33.75 3 0 1000.00 -999 ? >ASP~D 131 37.24 58.47 37.52 36.36 58.65 39.48 36.80 58.56 38.50 2 0 1000.00 -999 ? >ARG~D 132 40.31 51.25 38.99 43.12 50.83 37.75 41.71 51.04 38.37 2 0 1000.00 -999 ? >ALA~D 133 36.37 54.10 41.45 36.22 55.07 42.61 36.29 54.58 42.03 2 0 1000.00 -999 ? >ALA~D 134 33.79 55.22 38.87 33.79 56.57 38.21 33.79 55.89 38.54 2 0 1000.00 -999 ? >ALA~D 135 35.14 52.79 36.25 36.57 52.75 35.73 35.86 52.77 35.99 2 0 1000.00 -999 ? >ARG~D 136 36.38 48.10 41.85 38.26 50.27 42.97 37.32 49.18 42.41 2 0 1000.00 -999 ? >ARG~D 137 30.26 53.58 42.24 32.11 56.04 42.10 31.18 54.81 42.17 2 0 1000.00 -999 ? >ALA~D 138 30.38 50.67 35.96 30.89 51.65 34.92 30.64 51.16 35.44 2 0 1000.00 -999 ? >PHE~D 139 34.62 46.15 35.34 36.14 44.01 34.42 35.38 45.08 34.88 3 0 1000.00 -999 ? >GLU~D 140 31.87 45.92 40.53 31.93 46.62 42.53 31.90 46.27 41.53 2 0 1000.00 -999 ? >ALA~D 141 27.14 46.93 37.16 26.73 48.38 36.97 26.94 47.65 37.07 2 0 1000.00 -999 ? >MET?D 142 27.94 45.55 33.69 31.11 45.37 30.82 29.53 45.46 32.25 2 0 1000.00 -999 ? >MET?D 143 28.68 42.08 35.09 32.85 41.50 36.23 30.77 41.79 35.66 2 0 1000.00 -999 ? >THR~D 144 25.05 41.79 36.31 24.76 43.48 37.72 24.90 42.63 37.01 2 0 1000.00 -999 ? >MET?D 145 23.60 42.46 32.84 24.14 46.66 32.40 23.87 44.56 32.62 2 0 1000.00 -999 ? >GLY~D 146 22.64 40.72 29.64 22.66 41.58 29.84 22.65 41.15 29.74 1 0 1000.00 -999 ? >ARG~D 147 18.33 45.60 26.61 16.27 44.42 24.62 17.30 45.01 25.62 2 0 1000.00 -999 ? >ILE~D 148 24.47 47.43 27.93 25.44 47.10 28.88 24.96 47.26 28.40 3 0 1000.00 -999 ? >ASP~D 149 20.14 48.94 31.49 18.71 50.50 31.82 19.42 49.72 31.65 2 0 1000.00 -999 ? >ILE~D 150 22.63 53.51 28.55 23.08 54.12 27.35 22.85 53.82 27.95 3 0 1000.00 -999 ? >ALA~D 151 20.89 54.49 32.59 19.37 54.58 32.73 20.13 54.53 32.66 2 0 1000.00 -999 ? >THR~D 152 22.02 51.89 35.14 21.10 50.02 35.81 21.56 50.95 35.47 2 0 1000.00 -999 ? >ILE~D 153 26.14 51.88 32.46 27.19 50.91 32.66 26.66 51.39 32.56 3 0 1000.00 -999 ? >GLU~D 154 25.07 56.97 31.87 23.74 58.01 30.61 24.40 57.49 31.24 2 0 1000.00 -999 ? >LYS~D 155 23.98 55.86 37.65 18.44 54.69 39.66 21.21 55.28 38.66 2 0 1000.00 -999 ? >ALA~D 156 26.66 53.40 38.76 26.87 52.00 38.17 26.77 52.70 38.47 2 0 1000.00 -999 ? >PHE~D 157 30.90 56.47 35.38 33.34 57.62 34.67 32.12 57.04 35.03 3 0 1000.00 -999 ? >LYS~D 158 28.12 58.65 38.86 25.94 62.30 36.57 27.03 60.48 37.71 2 0 1000.00 -999 ?