REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-JUN-05 2CWQ COMPND HYPOTHETICAL PROTEIN TTHA0727; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 GENE: TTHA0727; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PHCEH AUTHOR K.ITO,R.ARAI,E.FUSATOMI,T.KAMO-UCHIKUBO,S.KAWAGUCHI,T.TERADA, AUTHOR 2 M.SHIROUZU,S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS AUTHOR 3 INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 12 8 HET MSE A 46 8 HET MSE A 77 8 HET MSE B 1 8 HET MSE B 12 8 HET MSE B 46 8 HET MSE B 77 8 HET MSE C 12 8 HET MSE C 46 8 HET MSE C 77 8 >SER.A -9 31.78 26.88 -6.23 30.42 26.21 -4.33 31.10 26.54 -5.28 2 0 1000.00 -999 ? >GLY.A -8 34.04 29.55 -4.73 34.06 29.27 -5.51 34.05 29.41 -5.12 1 0 1000.00 -999 ? >LEU.A -7 36.02 33.72 -6.34 36.18 35.35 -7.74 36.10 34.53 -7.04 3 0 1000.00 -999 ? >VAL.A -6 39.08 30.40 -6.38 40.25 31.91 -5.38 39.66 31.15 -5.88 3 0 1000.00 -999 ? >PRO.A -5 40.63 26.88 -8.10 39.69 27.32 -6.13 40.16 27.10 -7.11 3 0 1000.00 -999 ? >ARG.A -4 38.24 21.34 -2.20 35.67 20.68 -3.75 36.95 21.01 -2.97 2 0 1000.00 -999 ? >GLY~A -3 43.49 25.74 -1.10 43.24 25.93 -1.77 43.37 25.84 -1.43 1 0 1000.00 -999 ? >SER~A -2 44.65 27.52 -4.25 42.68 28.84 -4.90 43.66 28.18 -4.58 2 0 1000.00 -999 ? >HIS~A -1 45.00 30.59 0.06 44.19 29.58 1.72 44.60 30.09 0.89 3 0 1000.00 -999 ? >MET?A 1 48.52 27.76 -0.70 47.86 28.04 2.61 48.19 27.90 0.95 2 0 1000.00 -999 ? >ASP~A 2 49.35 27.19 -5.48 47.75 25.88 -5.90 48.55 26.54 -5.69 2 0 1000.00 -999 ? >ARG.A 3 54.79 26.52 -2.37 54.99 26.65 0.68 54.89 26.59 -0.85 2 0 1000.00 -999 ? >THR.A 4 52.77 29.64 -8.04 52.74 28.14 -9.61 52.75 28.89 -8.83 2 0 1000.00 -999 ? >HIS~A 5 50.88 33.88 -10.20 51.78 33.94 -12.09 51.33 33.91 -11.14 3 0 1000.00 -999 ? >GLU~A 6 50.72 29.93 -12.97 52.04 28.49 -13.86 51.38 29.21 -13.42 2 0 1000.00 -999 ? >ARG~A 7 45.53 25.15 -8.09 44.16 23.81 -5.72 44.84 24.48 -6.91 2 0 1000.00 -999 ? >VAL~A 8 44.34 31.66 -8.34 44.69 32.85 -6.53 44.52 32.25 -7.44 3 0 1000.00 -999 ? >LEU~A 9 46.16 33.96 -12.23 46.46 35.50 -13.76 46.31 34.73 -13.00 3 0 1000.00 -999 ? >GLN~A 10 44.64 29.46 -15.17 46.38 30.70 -15.09 45.51 30.08 -15.13 2 0 1000.00 -999 ? >ALA~A 11 40.11 30.67 -11.57 40.13 30.21 -10.12 40.12 30.44 -10.85 2 0 1000.00 -999 ? >MET?A 12 39.55 34.43 -11.48 41.62 36.67 -8.45 40.58 35.55 -9.96 2 0 1000.00 -999 ? >ALA~A 13 39.98 34.83 -15.24 41.24 34.46 -16.04 40.61 34.64 -15.64 2 0 1000.00 -999 ? >GLU~A 14 37.36 29.31 -15.62 38.32 27.54 -14.95 37.84 28.43 -15.29 2 0 1000.00 -999 ? >ASN~A 15 35.13 32.66 -11.66 35.23 30.57 -11.25 35.18 31.62 -11.46 2 0 1000.00 -999 ? >LEU~A 16 36.05 37.64 -13.24 35.93 37.98 -11.11 35.99 37.81 -12.18 3 0 1000.00 -999 ? >GLY~A 17 35.73 36.53 -17.70 35.93 37.10 -17.16 35.83 36.82 -17.43 1 0 1000.00 -999 ? >GLU~A 18 34.80 39.59 -21.67 36.76 39.43 -22.45 35.78 39.51 -22.06 2 0 1000.00 -999 ? >GLY~A 19 35.01 41.38 -15.85 35.66 40.91 -15.98 35.34 41.15 -15.91 1 0 1000.00 -999 ? >LEU~A 20 39.47 39.46 -15.17 41.16 38.48 -14.25 40.32 38.97 -14.71 3 0 1000.00 -999 ? >PRO.A 21 38.82 43.12 -11.13 39.63 42.99 -13.19 39.22 43.06 -12.16 3 0 1000.00 -999 ? >ARG~A 22 44.27 48.37 -16.44 46.07 50.83 -16.28 45.17 49.60 -16.36 2 0 1000.00 -999 ? >ALA~A 23 44.86 44.98 -11.69 44.41 45.67 -10.39 44.63 45.33 -11.04 2 0 1000.00 -999 ? >ILE~A 24 43.46 40.23 -11.54 43.31 39.78 -10.20 43.39 40.00 -10.87 3 0 1000.00 -999 ? >PRO~A 25 45.14 40.37 -15.65 46.46 40.47 -13.86 45.80 40.42 -14.75 3 0 1000.00 -999 ? >LEU~A 26 48.90 44.55 -13.06 49.02 45.93 -14.73 48.96 45.24 -13.89 3 0 1000.00 -999 ? >LEU~A 27 48.30 41.33 -8.69 47.60 42.64 -7.12 47.95 41.99 -7.91 3 0 1000.00 -999 ? >ALA~A 28 50.27 38.14 -11.08 49.47 37.47 -12.20 49.87 37.81 -11.64 2 0 1000.00 -999 ? >GLU~A 29 54.38 41.05 -14.76 54.26 42.67 -16.10 54.32 41.86 -15.43 2 0 1000.00 -999 ? >LYS~A 30 54.48 42.23 -10.35 54.48 47.17 -14.21 54.48 44.70 -12.28 2 0 1000.00 -999 ? >ALA~A 31 53.28 41.08 -6.93 52.59 42.26 -6.23 52.94 41.67 -6.58 2 0 1000.00 -999 ? >PRO~A 32 54.50 37.02 -7.84 52.59 38.07 -7.22 53.54 37.55 -7.53 3 0 1000.00 -999 ? >GLY~A 33 52.40 37.04 -3.36 51.92 37.57 -3.84 52.16 37.31 -3.60 1 0 1000.00 -999 ? >LEU~A 34 50.00 41.33 -3.34 48.76 42.92 -2.51 49.38 42.12 -2.93 3 0 1000.00 -999 ? >LEU~A 35 47.93 37.61 -6.95 46.40 37.08 -8.44 47.17 37.35 -7.70 3 0 1000.00 -999 ? >LEU~A 36 48.94 33.99 -3.14 49.45 32.36 -4.46 49.20 33.17 -3.80 3 0 1000.00 -999 ? >GLU~A 37 47.32 38.72 1.55 47.33 37.42 3.26 47.33 38.07 2.41 2 0 1000.00 -999 ? >HIS~A 38 42.72 39.29 -4.11 40.79 39.79 -4.75 41.76 39.54 -4.43 3 0 1000.00 -999 ? >GLY~A 39 42.82 34.85 -2.78 43.11 35.16 -2.07 42.97 35.00 -2.42 1 0 1000.00 -999 ? >ARG~A 40 45.97 33.51 3.86 44.75 35.62 5.77 45.36 34.56 4.81 2 0 1000.00 -999 ? >SER~A 41 41.58 36.70 2.18 42.08 38.57 0.72 41.83 37.63 1.45 2 0 1000.00 -999 ? >TRP~A 42 36.63 34.63 -2.33 35.26 37.74 -4.31 35.94 36.18 -3.32 3 0 1000.00 -999 ? >THR~A 43 38.37 32.53 1.00 40.02 31.44 0.15 39.19 31.98 0.57 2 0 1000.00 -999 ? >TYR~A 44 39.32 34.90 6.63 38.29 35.76 9.07 38.81 35.33 7.85 3 0 1000.00 -999 ? >ALA~A 45 35.67 35.75 4.26 35.69 37.11 3.50 35.68 36.43 3.88 2 0 1000.00 -999 ? >MET?A 46 33.70 33.32 2.10 32.54 36.35 -0.75 33.12 34.83 0.68 2 0 1000.00 -999 ? >PRO~A 47 33.61 30.09 5.06 34.37 30.41 2.98 33.99 30.25 4.02 3 0 1000.00 -999 ? >GLU~A 48 34.78 25.79 -1.43 34.12 24.02 -2.36 34.45 24.91 -1.89 2 0 1000.00 -999 ? >LYS~A 49 30.86 25.83 2.86 30.77 19.63 1.86 30.81 22.73 2.36 2 0 1000.00 -999 ? >GLY~A 50 29.96 28.95 4.73 29.35 28.58 4.44 29.65 28.76 4.58 1 0 1000.00 -999 ? >ALA~A 51 27.05 30.78 6.24 27.24 31.85 7.33 27.14 31.32 6.78 2 0 1000.00 -999 ? >LEU~A 52 26.00 33.79 2.80 25.33 35.35 4.13 25.67 34.57 3.47 3 0 1000.00 -999 ? >ASP~A 53 24.03 30.20 -1.08 22.47 31.63 -1.41 23.25 30.91 -1.24 2 0 1000.00 -999 ? >GLU~A 54 29.16 30.58 -4.32 30.62 31.87 -3.45 29.89 31.23 -3.88 2 0 1000.00 -999 ? >LYS~A 55 24.20 33.98 -4.90 18.04 34.51 -6.39 21.12 34.24 -5.64 2 0 1000.00 -999 ? >THR~A 56 23.87 35.97 -1.68 22.77 35.64 0.16 23.32 35.80 -0.76 2 0 1000.00 -999 ? >ARG~A 57 29.60 33.46 -0.27 30.98 31.15 1.21 30.29 32.30 0.47 2 0 1000.00 -999 ? >THR~A 58 27.75 37.88 -4.99 28.01 36.88 -6.90 27.88 37.38 -5.94 2 0 1000.00 -999 ? >LEU~A 59 23.29 39.76 -4.34 22.20 39.03 -6.07 22.75 39.39 -5.20 3 0 1000.00 -999 ? >ILE~A 60 26.65 40.87 -0.05 26.58 40.54 1.35 26.61 40.71 0.65 3 0 1000.00 -999 ? >LEU~A 61 30.44 41.22 -3.73 31.98 40.25 -2.57 31.21 40.74 -3.15 3 0 1000.00 -999 ? >LEU~A 62 26.58 43.01 -6.95 25.90 43.69 -8.93 26.24 43.35 -7.94 3 0 1000.00 -999 ? >GLY~A 63 25.57 46.05 -3.89 26.40 45.94 -3.93 25.99 46.00 -3.91 1 0 1000.00 -999 ? >ILE~A 64 29.67 46.49 -1.26 30.33 46.16 -0.05 30.00 46.33 -0.66 3 0 1000.00 -999 ? >ALA~A 65 30.52 47.92 -5.41 30.77 46.87 -6.51 30.65 47.40 -5.96 2 0 1000.00 -999 ? >LEU~A 66 26.22 49.40 -7.10 25.41 48.48 -8.92 25.82 48.94 -8.01 3 0 1000.00 -999 ? >ALA~A 67 27.14 51.97 -3.56 26.65 51.43 -2.20 26.89 51.70 -2.88 2 0 1000.00 -999 ? >THR~A 68 30.88 52.79 -3.27 31.82 51.06 -2.26 31.35 51.92 -2.77 2 0 1000.00 -999 ? >GLY~A 69 31.41 53.44 -6.97 31.79 52.88 -6.54 31.60 53.16 -6.76 1 0 1000.00 -999 ? >SER~A 70 34.11 50.78 -7.44 35.52 48.84 -6.89 34.82 49.81 -7.17 2 0 1000.00 -999 ? >GLU~A 71 34.26 52.86 -12.03 35.04 54.18 -13.54 34.65 53.52 -12.78 2 0 1000.00 -999 ? >ALA~A 72 36.30 47.39 -11.23 37.74 47.32 -10.73 37.02 47.35 -10.98 2 0 1000.00 -999 ? >CYH~A 73 34.20 45.57 -8.61 35.70 45.90 -6.28 34.95 45.73 -7.45 2 0 1000.00 -999 ? >VAL~A 74 30.90 46.40 -10.30 29.54 48.09 -10.57 30.22 47.25 -10.43 3 0 1000.00 -999 ? >LYS~A 75 32.13 44.92 -13.59 35.48 45.29 -18.89 33.80 45.11 -16.24 2 0 1000.00 -999 ? >ALA~A 76 33.68 41.93 -11.87 34.85 42.00 -10.83 34.26 41.97 -11.35 2 0 1000.00 -999 ? >MET?A 77 30.58 41.06 -9.83 31.65 39.92 -6.93 31.11 40.49 -8.38 2 0 1000.00 -999 ? >ALA~A 78 28.24 41.63 -12.76 28.17 42.86 -13.65 28.20 42.25 -13.20 2 0 1000.00 -999 ? >HIS~A 79 31.49 40.12 -16.66 31.39 41.45 -18.29 31.44 40.78 -17.48 3 0 1000.00 -999 ? >ARG~A 80 31.69 35.05 -9.45 31.89 32.25 -8.25 31.79 33.65 -8.85 2 0 1000.00 -999 ? >ALA~A 81 26.69 36.94 -11.40 25.88 38.24 -11.06 26.28 37.59 -11.23 2 0 1000.00 -999 ? >LYS~A 82 26.17 36.25 -15.13 27.79 37.88 -21.05 26.98 37.07 -18.09 2 0 1000.00 -999 ? >ARG~A 83 32.00 33.54 -16.17 33.72 33.42 -18.69 32.86 33.48 -17.43 2 0 1000.00 -999 ? >LEU~A 84 26.59 32.47 -10.54 28.08 32.05 -9.04 27.33 32.26 -9.79 3 0 1000.00 -999 ? >GLY~A 85 23.29 32.40 -13.84 23.47 32.76 -13.15 23.38 32.58 -13.50 1 0 1000.00 -999 ? >LEU~A 86 22.49 35.82 -10.43 23.77 35.13 -8.80 23.13 35.48 -9.61 3 0 1000.00 -999 ? >SER~A 87 18.38 36.05 -12.52 16.72 36.36 -10.74 17.55 36.21 -11.63 2 0 1000.00 -999 ? >LYS~A 88 17.77 39.39 -14.13 15.25 42.87 -18.80 16.51 41.13 -16.47 2 0 1000.00 -999 ? >GLU~A 89 12.70 39.57 -12.31 11.93 41.56 -12.45 12.31 40.57 -12.38 2 0 1000.00 -999 ? >ALA~A 90 17.55 39.45 -8.65 18.22 38.08 -8.36 17.89 38.77 -8.50 2 0 1000.00 -999 ? >LEU~A 91 21.00 41.35 -11.52 22.70 40.01 -11.66 21.85 40.68 -11.59 3 0 1000.00 -999 ? >LEU~A 92 16.66 44.45 -11.84 16.95 45.07 -13.92 16.81 44.76 -12.88 3 0 1000.00 -999 ? >GLU~A 93 15.20 43.56 -5.24 13.71 42.19 -4.57 14.45 42.88 -4.91 2 0 1000.00 -999 ? >THR~A 94 20.09 44.40 -6.01 21.69 42.97 -5.83 20.89 43.68 -5.92 2 0 1000.00 -999 ? >LEU~A 95 20.49 47.65 -9.64 21.18 49.37 -10.77 20.83 48.51 -10.21 3 0 1000.00 -999 ? >LYS~A 96 17.46 49.12 -6.69 12.09 46.67 -7.69 14.77 47.90 -7.19 2 0 1000.00 -999 ? >ILE~A 97 18.88 46.78 -2.65 18.61 45.66 -1.77 18.74 46.22 -2.21 3 0 1000.00 -999 ? >ALA~A 98 22.08 49.77 -3.62 23.10 49.35 -4.68 22.59 49.56 -4.15 2 0 1000.00 -999 ? >ARG~A 99 18.23 54.28 -7.86 15.74 55.94 -7.38 16.98 55.11 -7.62 2 0 1000.00 -999 ? >GLN~A 100 16.15 52.18 -0.31 14.72 53.72 -0.70 15.43 52.95 -0.50 2 0 1000.00 -999 ? >ALA~A 101 20.91 52.41 0.51 21.92 51.29 0.42 21.41 51.85 0.47 2 0 1000.00 -999 ? >GLN~A 102 24.57 54.75 -2.37 26.15 55.12 -0.96 25.36 54.93 -1.66 2 0 1000.00 -999 ? >ALA~A 103 19.54 57.53 -0.44 18.24 57.28 -1.22 18.89 57.40 -0.83 2 0 1000.00 -999 ? >ASN~A 104 18.99 54.58 3.42 17.37 53.40 2.76 18.18 53.99 3.09 2 0 1000.00 -999 ? >ALA~A 105 22.36 57.12 4.19 23.68 56.69 3.56 23.02 56.91 3.88 2 0 1000.00 -999 ? >VAL~A 106 21.73 60.77 3.31 21.70 61.97 1.51 21.72 61.37 2.41 3 0 1000.00 -999 ? >LEU~A 107 17.32 60.01 5.32 15.67 60.72 4.04 16.49 60.36 4.68 3 0 1000.00 -999 ? >GLY~A 108 20.63 59.06 8.27 20.83 59.75 7.86 20.73 59.40 8.07 1 0 1000.00 -999 ? >HIS~A 109 25.21 60.90 6.84 26.69 59.42 6.93 25.95 60.16 6.89 3 0 1000.00 -999 ? >ALA~A 110 20.51 64.54 8.15 19.30 64.45 7.20 19.91 64.49 7.67 2 0 1000.00 -999 ? >ALA~A 111 19.76 64.71 11.88 20.13 63.70 12.98 19.95 64.21 12.43 2 0 1000.00 -999 ? >PRO~A 112 23.77 66.39 12.47 21.67 67.15 12.41 22.72 66.77 12.44 3 0 1000.00 -999 ? >LEU~A 113 20.11 69.32 8.33 19.36 70.61 6.72 19.74 69.97 7.53 3 0 1000.00 -999 ? >LEU~A 114 16.10 66.94 10.74 15.46 65.86 8.96 15.78 66.40 9.85 3 0 1000.00 -999 ? >GLU~A 115 18.43 67.58 15.60 17.28 67.17 17.33 17.86 67.38 16.46 2 0 1000.00 -999 ? >VAL~A 116 17.37 73.09 13.48 19.34 73.44 12.63 18.35 73.27 13.06 3 0 1000.00 -999 ? >LEU~A 117 13.86 72.36 10.22 14.93 71.98 8.39 14.39 72.17 9.30 3 0 1000.00 -999 ? >SER~B -9 57.83 47.21 16.90 59.06 46.57 18.89 58.44 46.89 17.89 2 0 1000.00 -999 ? >GLY~B -8 54.57 46.35 15.15 54.66 46.35 15.93 54.62 46.35 15.54 1 0 1000.00 -999 ? >LEU~B -7 49.82 47.09 15.53 48.10 48.25 16.14 48.96 47.67 15.83 3 0 1000.00 -999 ? >VAL~B -6 50.82 43.03 17.21 48.96 42.55 16.15 49.89 42.79 16.68 3 0 1000.00 -999 ? >PRO~B -5 52.54 40.24 19.92 52.81 40.66 17.75 52.67 40.45 18.84 3 0 1000.00 -999 ? >ARG~B -4 56.94 36.88 12.28 58.53 35.34 10.17 57.73 36.11 11.22 2 0 1000.00 -999 ? >GLY~B -3 52.81 35.00 14.24 52.51 35.60 14.67 52.66 35.30 14.45 1 0 1000.00 -999 ? >SER~B -2 50.30 35.86 16.98 49.90 38.28 16.80 50.10 37.07 16.89 2 0 1000.00 -999 ? >HIS~B -1 48.38 34.56 12.14 49.81 33.60 10.95 49.09 34.08 11.55 3 0 1000.00 -999 ? >MET?B 1 48.59 31.27 15.16 51.76 29.97 12.55 50.17 30.62 13.85 2 0 1000.00 -999 ? >ASP~B 2 47.88 32.97 19.62 49.74 33.90 20.07 48.81 33.44 19.85 2 0 1000.00 -999 ? >ARG~B 3 44.28 26.52 21.10 41.23 26.20 21.21 42.75 26.36 21.15 2 0 1000.00 -999 ? >THR~B 4 43.37 32.24 21.57 43.32 32.07 23.74 43.35 32.15 22.66 2 0 1000.00 -999 ? >HIS~B 5 40.82 36.60 21.49 39.67 36.50 23.24 40.25 36.55 22.37 3 0 1000.00 -999 ? >GLU~B 6 43.27 35.69 25.78 43.42 34.11 27.18 43.35 34.90 26.48 2 0 1000.00 -999 ? >ARG~B 7 51.15 36.35 21.97 53.24 35.82 19.83 52.20 36.08 20.90 2 0 1000.00 -999 ? >VAL~B 8 46.58 40.11 19.87 45.87 39.75 17.83 46.23 39.93 18.85 3 0 1000.00 -999 ? >LEU~B 9 42.86 41.12 22.88 41.17 42.22 23.72 42.02 41.67 23.30 3 0 1000.00 -999 ? >GLN~B 10 48.05 42.19 26.87 49.86 43.27 26.50 48.96 42.73 26.69 2 0 1000.00 -999 ? >ALA~B 11 49.03 44.08 22.30 49.73 43.30 21.17 49.38 43.69 21.74 2 0 1000.00 -999 ? >MET?B 12 46.39 46.25 20.64 44.08 44.63 17.44 45.24 45.44 19.04 2 0 1000.00 -999 ? >ALA~B 13 45.06 47.58 23.96 44.51 46.71 25.09 44.79 47.14 24.53 2 0 1000.00 -999 ? >GLU~B 14 51.11 47.85 25.56 51.27 49.17 27.20 51.19 48.51 26.38 2 0 1000.00 -999 ? >ASN~B 15 50.16 49.28 20.54 51.88 48.06 20.84 51.02 48.67 20.69 2 0 1000.00 -999 ? >LEU~B 16 45.31 51.31 20.31 45.57 50.88 18.20 45.44 51.10 19.25 3 0 1000.00 -999 ? >GLY~B 17 45.39 52.81 24.68 44.94 52.67 24.02 45.16 52.74 24.35 1 0 1000.00 -999 ? >GLU~B 18 42.15 56.22 27.03 40.66 54.89 27.76 41.40 55.56 27.39 2 0 1000.00 -999 ? >GLY~B 19 42.43 54.89 21.03 42.35 54.20 21.46 42.39 54.54 21.24 1 0 1000.00 -999 ? >LEU~B 20 41.60 50.17 22.00 41.61 48.02 21.85 41.60 49.09 21.93 3 0 1000.00 -999 ? >PRO~B 21 39.71 50.88 16.80 38.99 50.92 18.92 39.35 50.90 17.86 3 0 1000.00 -999 ? >ARG~B 22 33.25 52.90 20.99 32.78 55.92 20.74 33.02 54.41 20.87 2 0 1000.00 -999 ? >ALA~B 23 34.88 47.04 17.97 34.96 47.26 16.46 34.92 47.15 17.22 2 0 1000.00 -999 ? >ILE~B 24 39.47 45.86 19.26 40.13 45.32 18.10 39.80 45.59 18.68 3 0 1000.00 -999 ? >PRO~B 25 37.52 46.26 23.35 37.12 44.58 21.96 37.32 45.42 22.65 3 0 1000.00 -999 ? >LEU~B 26 32.68 43.97 20.16 31.08 45.10 21.08 31.88 44.53 20.62 3 0 1000.00 -999 ? >LEU~B 27 36.55 41.40 17.31 36.17 42.14 15.32 36.36 41.77 16.31 3 0 1000.00 -999 ? >ALA~B 28 37.53 39.37 21.06 38.37 40.15 22.10 37.95 39.76 21.58 2 0 1000.00 -999 ? >GLU~B 29 32.43 38.84 24.58 30.65 40.00 24.86 31.54 39.42 24.72 2 0 1000.00 -999 ? >LYS~B 30 32.14 37.43 19.88 27.27 41.08 21.62 29.71 39.25 20.75 2 0 1000.00 -999 ? >ALA~B 31 34.31 36.76 16.84 33.80 37.58 15.65 34.05 37.17 16.25 2 0 1000.00 -999 ? >PRO~B 32 36.82 34.00 18.95 37.14 35.97 17.91 36.98 34.99 18.43 3 0 1000.00 -999 ? >GLY~B 33 38.66 34.37 14.64 38.46 35.16 14.82 38.56 34.77 14.73 1 0 1000.00 -999 ? >LEU~B 34 36.72 38.45 12.82 36.25 39.81 11.18 36.48 39.13 12.00 3 0 1000.00 -999 ? >LEU~B 35 40.09 39.56 17.04 41.05 41.03 18.30 40.57 40.29 17.67 3 0 1000.00 -999 ? >LEU~B 36 42.97 35.46 14.99 43.51 34.46 16.84 43.24 34.96 15.92 3 0 1000.00 -999 ? >GLU~B 37 41.41 37.59 8.73 43.04 36.80 7.63 42.22 37.20 8.18 2 0 1000.00 -999 ? >HIS~B 38 42.30 43.46 12.79 42.85 45.49 12.75 42.58 44.48 12.77 3 0 1000.00 -999 ? >GLY~B 39 46.09 40.72 13.24 45.82 40.39 12.52 45.95 40.56 12.88 1 0 1000.00 -999 ? >ARG~B 40 46.77 35.10 8.37 47.75 32.52 7.00 47.26 33.81 7.69 2 0 1000.00 -999 ? >SER~B 41 46.25 40.82 7.77 44.08 41.81 8.41 45.17 41.32 8.09 2 0 1000.00 -999 ? >TRP~B 42 49.72 45.51 11.65 47.50 48.74 12.10 48.61 47.12 11.88 3 0 1000.00 -999 ? >THR~B 43 51.22 41.90 9.87 51.12 40.48 11.47 51.17 41.19 10.67 2 0 1000.00 -999 ? >TYR~B 44 50.08 40.11 4.03 50.66 40.21 1.31 50.37 40.16 2.67 3 0 1000.00 -999 ? >ALA~B 45 50.76 44.40 5.11 49.56 45.32 5.33 50.16 44.86 5.22 2 0 1000.00 -999 ? >MET?B 46 53.28 45.64 7.67 50.90 49.08 8.71 52.09 47.36 8.19 2 0 1000.00 -999 ? >PRO~B 47 56.48 42.95 6.32 55.43 43.46 8.22 55.96 43.20 7.27 3 0 1000.00 -999 ? >GLU~B 48 59.01 43.02 13.57 58.56 41.49 14.97 58.78 42.26 14.27 2 0 1000.00 -999 ? >LYS~B 49 61.54 44.98 9.20 65.70 43.50 9.22 63.62 44.24 9.21 2 0 1000.00 -999 ? >GLY~B 50 59.49 45.68 6.08 60.10 46.25 6.35 59.79 45.96 6.22 1 0 1000.00 -999 ? >ALA~B 51 60.03 48.39 3.50 59.36 48.44 2.14 59.70 48.42 2.82 2 0 1000.00 -999 ? >LEU~B 52 57.39 51.85 5.23 56.77 52.53 3.28 57.08 52.19 4.25 3 0 1000.00 -999 ? >ASP~B 53 60.36 53.15 9.88 60.07 55.14 9.18 60.21 54.14 9.53 2 0 1000.00 -999 ? >GLU~B 54 56.44 50.33 13.41 54.74 49.47 12.46 55.59 49.90 12.93 2 0 1000.00 -999 ? >LYS~B 55 56.48 56.14 11.73 58.92 61.96 11.64 57.70 59.05 11.68 2 0 1000.00 -999 ? >THR~B 56 55.85 56.20 7.98 57.11 56.26 6.22 56.48 56.23 7.10 2 0 1000.00 -999 ? >ARG~B 57 54.90 49.88 8.82 56.37 47.23 8.51 55.64 48.56 8.67 2 0 1000.00 -999 ? >THR~B 58 51.41 55.22 10.99 51.60 55.22 13.17 51.50 55.22 12.08 2 0 1000.00 -999 ? >LEU~B 59 52.51 59.44 8.80 53.33 60.77 10.31 52.92 60.10 9.55 3 0 1000.00 -999 ? >ILE~B 60 50.72 55.62 5.14 51.31 55.07 3.94 51.01 55.34 4.54 3 0 1000.00 -999 ? >LEU~B 61 47.46 54.07 9.06 47.65 51.95 8.74 47.55 53.01 8.90 3 0 1000.00 -999 ? >LEU~B 62 47.46 59.20 10.63 46.90 60.73 12.05 47.18 59.96 11.34 3 0 1000.00 -999 ? >GLY~B 63 46.33 60.29 6.45 45.93 59.59 6.69 46.13 59.94 6.57 1 0 1000.00 -999 ? >ILE~B 64 44.24 56.17 4.78 44.42 55.01 4.01 44.33 55.59 4.39 3 0 1000.00 -999 ? >ALA~B 65 41.79 57.80 8.11 42.28 57.53 9.54 42.04 57.66 8.82 2 0 1000.00 -999 ? >LEU~B 66 42.57 62.58 8.10 43.37 63.32 9.97 42.97 62.95 9.03 3 0 1000.00 -999 ? >ALA~B 67 40.79 61.58 4.18 41.81 61.18 3.11 41.30 61.38 3.64 2 0 1000.00 -999 ? >THR~B 68 38.11 58.87 4.44 39.17 56.96 4.39 38.64 57.92 4.42 2 0 1000.00 -999 ? >GLY~B 69 36.54 60.19 7.61 36.85 59.47 7.51 36.69 59.83 7.56 1 0 1000.00 -999 ? >SER~B 70 37.00 56.94 9.54 37.82 54.74 10.14 37.41 55.84 9.84 2 0 1000.00 -999 ? >GLU~B 71 34.38 59.54 13.09 32.88 60.34 14.35 33.63 59.94 13.72 2 0 1000.00 -999 ? >ALA~B 72 37.72 54.99 14.74 37.04 53.61 14.64 37.38 54.30 14.69 2 0 1000.00 -999 ? >CYH~B 73 40.90 54.93 12.66 40.28 52.96 10.74 40.59 53.94 11.70 2 0 1000.00 -999 ? >VAL~B 74 41.71 58.63 13.21 40.99 60.61 12.50 41.35 59.62 12.85 3 0 1000.00 -999 ? >LYS~B 75 41.48 58.13 16.99 38.30 57.13 22.32 39.89 57.63 19.65 2 0 1000.00 -999 ? >ALA~B 76 43.42 54.89 16.92 42.98 53.57 16.23 43.20 54.23 16.57 2 0 1000.00 -999 ? >MET?B 77 46.26 56.21 14.75 47.24 53.71 12.81 46.75 54.96 13.78 2 0 1000.00 -999 ? >ALA~B 78 46.50 59.46 16.69 45.34 60.39 17.02 45.92 59.93 16.86 2 0 1000.00 -999 ? >HIS~B 79 45.05 57.53 21.44 43.69 58.85 22.35 44.37 58.19 21.90 3 0 1000.00 -999 ? >ARG~B 80 50.69 52.43 16.91 53.03 50.44 16.84 51.86 51.43 16.88 2 0 1000.00 -999 ? >ALA~B 81 51.38 58.05 16.89 50.81 59.17 16.00 51.10 58.61 16.44 2 0 1000.00 -999 ? >LYS~B 82 51.48 59.60 20.36 47.91 59.89 23.80 49.69 59.75 22.08 2 0 1000.00 -999 ? >ARG~B 83 49.98 54.17 23.61 48.57 53.59 26.25 49.27 53.88 24.93 2 0 1000.00 -999 ? >LEU~B 84 55.09 55.68 17.75 54.88 53.74 16.81 54.99 54.71 17.28 3 0 1000.00 -999 ? >GLY~B 85 56.44 59.47 20.08 56.16 59.29 19.36 56.30 59.38 19.72 1 0 1000.00 -999 ? >LEU~B 86 54.76 60.58 15.66 55.00 58.61 14.80 54.88 59.59 15.23 3 0 1000.00 -999 ? >SER~B 87 56.39 64.80 16.57 57.29 65.71 14.50 56.84 65.26 15.54 2 0 1000.00 -999 ? >LYS~B 88 53.59 67.37 16.66 51.17 72.84 18.99 52.38 70.10 17.83 2 0 1000.00 -999 ? >GLU~B 89 56.82 70.57 14.17 56.91 70.12 16.26 56.87 70.34 15.21 2 0 1000.00 -999 ? >ALA~B 90 54.93 65.50 11.60 55.73 64.24 11.99 55.33 64.87 11.80 2 0 1000.00 -999 ? >LEU~B 91 50.90 64.60 14.11 51.04 62.73 15.17 50.97 63.66 14.64 3 0 1000.00 -999 ? >LEU~B 92 50.61 69.67 12.31 49.33 70.88 13.57 49.97 70.28 12.94 3 0 1000.00 -999 ? >GLU~B 93 53.74 67.81 6.54 55.74 68.37 6.15 54.74 68.09 6.35 2 0 1000.00 -999 ? >THR~B 94 50.03 64.69 7.85 50.35 62.68 8.60 50.19 63.68 8.23 2 0 1000.00 -999 ? >LEU~B 95 46.39 67.22 9.88 44.41 67.88 10.42 45.40 67.55 10.15 3 0 1000.00 -999 ? >LYS~B 96 47.65 69.22 6.06 52.34 72.72 6.85 50.00 70.97 6.45 2 0 1000.00 -999 ? >ILE~B 97 49.63 65.51 3.58 50.91 64.92 3.07 50.27 65.21 3.32 3 0 1000.00 -999 ? >ALA~B 98 45.25 64.64 3.95 44.77 64.03 5.28 45.01 64.33 4.61 2 0 1000.00 -999 ? >ARG~B 99 42.84 71.45 5.12 42.92 74.02 3.47 42.88 72.74 4.30 2 0 1000.00 -999 ? >GLN~B 100 47.26 69.36 -1.14 46.73 71.39 -1.62 47.00 70.37 -1.38 2 0 1000.00 -999 ? >ALA~B 101 44.72 65.25 -0.96 45.01 63.97 -0.22 44.86 64.61 -0.59 2 0 1000.00 -999 ? >GLN~B 102 40.20 64.44 1.40 39.34 62.79 0.36 39.77 63.61 0.88 2 0 1000.00 -999 ? >ALA~B 103 41.09 68.98 -2.48 41.81 70.24 -1.96 41.45 69.61 -2.22 2 0 1000.00 -999 ? >ASN~B 104 44.68 66.64 -4.84 46.34 67.82 -4.18 45.51 67.23 -4.51 2 0 1000.00 -999 ? >ALA~B 105 40.91 64.74 -5.91 40.36 63.72 -4.89 40.63 64.23 -5.40 2 0 1000.00 -999 ? >VAL~B 106 38.13 67.21 -6.69 36.74 68.51 -5.55 37.44 67.86 -6.12 3 0 1000.00 -999 ? >LEU~B 107 41.62 69.64 -9.15 41.80 71.75 -8.60 41.71 70.70 -8.88 3 0 1000.00 -999 ? >GLY~B 108 41.26 65.39 -10.62 40.52 65.73 -10.53 40.89 65.56 -10.58 1 0 1000.00 -999 ? >HIS~B 109 36.84 63.03 -9.40 37.26 61.28 -8.31 37.05 62.15 -8.85 3 0 1000.00 -999 ? >ALA~B 110 36.94 68.06 -12.91 37.45 69.35 -12.28 37.19 68.70 -12.59 2 0 1000.00 -999 ? >ALA~B 111 38.00 67.28 -16.49 38.75 66.03 -16.97 38.38 66.65 -16.73 2 0 1000.00 -999 ? >PRO~B 112 34.56 64.63 -16.78 35.06 66.69 -17.41 34.81 65.66 -17.10 3 0 1000.00 -999 ? >LEU~B 113 33.27 70.51 -14.89 32.19 72.25 -14.15 32.73 71.38 -14.52 3 0 1000.00 -999 ? >LEU~B 114 37.81 71.92 -16.99 38.62 72.51 -15.07 38.21 72.21 -16.03 3 0 1000.00 -999 ? >GLU~B 115 36.16 68.37 -22.31 37.99 67.39 -21.88 37.08 67.88 -22.10 2 0 1000.00 -999 ? >VAL~B 116 32.68 72.41 -21.52 31.06 71.34 -20.50 31.87 71.88 -21.01 3 0 1000.00 -999 ? >LEU~B 117 34.74 75.93 -18.85 34.06 76.07 -16.82 34.40 76.00 -17.83 3 0 1000.00 -999 ? >GLU~C 6 52.01 80.71 -15.12 52.59 80.52 -13.11 52.30 80.61 -14.11 2 0 1000.00 -999 ? >ARG~C 7 57.62 78.80 -11.42 60.43 79.66 -10.55 59.02 79.23 -10.98 2 0 1000.00 -999 ? >VAL~C 8 53.30 76.12 -12.11 51.90 76.84 -10.60 52.60 76.48 -11.35 3 0 1000.00 -999 ? >LEU~C 9 51.37 74.69 -16.29 50.29 73.52 -17.75 50.83 74.11 -17.02 3 0 1000.00 -999 ? >GLN~C 10 56.28 75.38 -17.91 55.68 74.42 -19.71 55.98 74.90 -18.81 2 0 1000.00 -999 ? >ALA~C 11 56.87 72.18 -13.03 56.91 73.05 -11.80 56.89 72.61 -12.42 2 0 1000.00 -999 ? >MET?C 12 53.91 69.83 -12.63 50.23 71.20 -10.94 52.07 70.51 -11.79 2 0 1000.00 -999 ? >ALA~C 13 54.30 68.39 -16.13 54.24 69.16 -17.43 54.27 68.78 -16.78 2 0 1000.00 -999 ? >GLU~C 14 59.38 70.32 -15.20 60.14 71.97 -14.08 59.76 71.14 -14.64 2 0 1000.00 -999 ? >ASN~C 15 57.66 66.49 -10.57 55.85 67.40 -9.90 56.76 66.95 -10.24 2 0 1000.00 -999 ? >LEU~C 16 53.07 64.61 -12.86 52.20 64.91 -10.90 52.64 64.76 -11.88 3 0 1000.00 -999 ? >GLY~C 17 55.00 63.20 -16.74 54.32 63.27 -16.35 54.66 63.23 -16.54 1 0 1000.00 -999 ? >GLU~C 18 52.12 58.90 -20.02 50.09 58.33 -19.72 51.10 58.62 -19.87 2 0 1000.00 -999 ? >GLY~C 19 50.67 60.87 -14.89 50.85 61.57 -15.26 50.76 61.22 -15.07 1 0 1000.00 -999 ? >LEU~C 20 50.33 65.59 -16.10 50.32 67.76 -16.02 50.33 66.67 -16.06 3 0 1000.00 -999 ? >PRO~C 21 46.44 64.86 -12.30 46.67 64.76 -14.52 46.55 64.81 -13.41 3 0 1000.00 -999 ? >ARG~C 22 40.62 64.30 -19.40 37.58 64.02 -19.74 39.10 64.16 -19.57 2 0 1000.00 -999 ? >ALA~C 23 42.41 68.42 -15.68 41.65 68.22 -14.38 42.03 68.32 -15.03 2 0 1000.00 -999 ? >ILE~C 24 47.07 69.71 -14.64 47.18 70.38 -13.38 47.13 70.04 -14.01 3 0 1000.00 -999 ? >PRO~C 25 47.28 69.49 -19.17 46.16 71.06 -18.09 46.72 70.27 -18.63 3 0 1000.00 -999 ? >LEU~C 26 41.36 71.42 -18.57 40.44 70.18 -20.05 40.90 70.80 -19.31 3 0 1000.00 -999 ? >LEU~C 27 43.39 74.01 -14.27 42.26 73.53 -12.51 42.82 73.77 -13.39 3 0 1000.00 -999 ? >ALA~C 28 45.91 76.24 -17.09 47.17 75.57 -17.63 46.54 75.90 -17.36 2 0 1000.00 -999 ? >GLU~C 29 42.94 76.53 -22.50 41.57 75.24 -23.43 42.26 75.88 -22.96 2 0 1000.00 -999 ? >LYS~C 30 40.49 78.00 -18.54 37.22 74.14 -22.20 38.85 76.07 -20.37 2 0 1000.00 -999 ? >ALA~C 31 41.09 78.66 -14.86 40.18 77.77 -14.00 40.64 78.22 -14.43 2 0 1000.00 -999 ? >PRO~C 32 44.11 81.57 -15.80 44.05 79.67 -14.62 44.08 80.62 -15.21 3 0 1000.00 -999 ? >GLY~C 33 43.91 81.36 -11.05 43.82 80.56 -11.27 43.86 80.96 -11.16 1 0 1000.00 -999 ? >LEU~C 34 41.54 77.22 -10.24 40.44 75.88 -8.94 40.99 76.55 -9.59 3 0 1000.00 -999 ? >LEU~C 35 46.45 76.25 -12.39 47.78 74.69 -13.08 47.12 75.47 -12.74 3 0 1000.00 -999 ? >LEU~C 36 48.03 80.38 -9.19 49.45 81.35 -10.50 48.74 80.86 -9.85 3 0 1000.00 -999 ? >GLU~C 37 43.73 78.22 -4.45 44.51 79.29 -2.79 44.12 78.76 -3.62 2 0 1000.00 -999 ? >HIS~C 38 46.69 72.46 -7.50 47.35 70.49 -7.23 47.02 71.47 -7.37 3 0 1000.00 -999 ? >GLY~C 39 50.14 75.20 -6.35 49.58 75.52 -5.82 49.86 75.36 -6.09 1 0 1000.00 -999 ? >ARG~C 40 48.84 80.92 -1.82 48.22 79.58 0.90 48.53 80.25 -0.46 2 0 1000.00 -999 ? >SER~C 41 47.97 75.29 -1.11 46.30 74.25 -2.56 47.13 74.77 -1.83 2 0 1000.00 -999 ? >TRP~C 42 52.70 70.49 -2.95 51.05 67.33 -4.64 51.88 68.91 -3.80 3 0 1000.00 -999 ? >THR~C 43 53.31 74.27 -0.93 53.68 75.78 -2.42 53.50 75.02 -1.67 2 0 1000.00 -999 ? >TYR~C 44 49.67 76.04 3.78 48.88 75.71 6.43 49.28 75.88 5.11 3 0 1000.00 -999 ? >ALA~C 45 50.80 71.80 3.17 49.75 70.91 2.47 50.27 71.36 2.82 2 0 1000.00 -999 ? >MET?C 46 54.23 70.49 2.12 52.72 67.05 0.06 53.47 68.77 1.09 2 0 1000.00 -999 ? >PRO~C 47 56.35 73.24 4.75 56.32 72.77 2.57 56.33 73.00 3.66 3 0 1000.00 -999 ? >GLU~C 48 61.30 73.43 -0.88 62.55 74.62 -2.10 61.92 74.02 -1.49 2 0 1000.00 -999 ? >LYS~C 49 62.43 71.66 4.50 67.69 75.08 3.29 65.06 73.37 3.89 2 0 1000.00 -999 ? >GLY~C 50 59.26 70.73 6.37 59.89 70.19 6.39 59.57 70.46 6.38 1 0 1000.00 -999 ? >ALA~C 51 58.37 67.95 8.81 57.07 67.90 9.61 57.72 67.93 9.21 2 0 1000.00 -999 ? >LEU~C 52 57.03 64.38 6.07 55.63 63.71 7.61 56.33 64.05 6.84 3 0 1000.00 -999 ? >ASP~C 53 61.79 63.20 3.38 61.19 61.26 4.01 61.49 62.23 3.69 2 0 1000.00 -999 ? >GLU~C 54 59.87 66.06 -1.53 57.87 66.78 -1.56 58.87 66.42 -1.55 2 0 1000.00 -999 ? >LYS~C 55 59.26 60.20 -0.05 61.70 54.48 1.24 60.48 57.34 0.59 2 0 1000.00 -999 ? >THR~C 56 56.96 60.03 2.96 57.31 60.01 5.10 57.13 60.02 4.03 2 0 1000.00 -999 ? >ARG~C 57 56.34 66.38 1.67 57.54 69.06 2.51 56.94 67.72 2.09 2 0 1000.00 -999 ? >THR~C 58 54.41 60.92 -1.73 55.60 60.93 -3.52 55.00 60.93 -2.63 2 0 1000.00 -999 ? >LEU~C 59 54.54 56.79 0.84 56.04 55.50 -0.05 55.29 56.14 0.40 3 0 1000.00 -999 ? >ILE~C 60 51.10 60.44 3.18 51.06 60.96 4.50 51.08 60.70 3.84 3 0 1000.00 -999 ? >LEU~C 61 49.97 61.98 -1.83 50.07 64.10 -1.43 50.02 63.04 -1.63 3 0 1000.00 -999 ? >LEU~C 62 50.82 56.82 -3.10 50.93 55.30 -4.67 50.88 56.06 -3.89 3 0 1000.00 -999 ? >GLY~C 63 47.97 55.71 0.12 47.69 56.40 -0.30 47.83 56.06 -0.09 1 0 1000.00 -999 ? >ILE~C 64 45.18 59.73 0.64 44.95 60.86 1.41 45.07 60.29 1.03 3 0 1000.00 -999 ? >ALA~C 65 44.49 58.17 -3.46 45.53 58.53 -4.57 45.01 58.35 -4.02 2 0 1000.00 -999 ? >LEU~C 66 45.33 53.39 -3.08 46.87 52.57 -4.33 46.10 52.98 -3.70 3 0 1000.00 -999 ? >ALA~C 67 41.95 54.37 -0.38 42.37 54.81 1.03 42.16 54.59 0.32 2 0 1000.00 -999 ? >THR~C 68 39.63 57.01 -1.85 40.49 58.93 -1.27 40.06 57.97 -1.56 2 0 1000.00 -999 ? >GLY~C 69 39.55 55.64 -5.37 39.83 56.36 -5.18 39.69 56.00 -5.28 1 0 1000.00 -999 ? >SER~C 70 40.91 58.82 -6.98 41.92 61.04 -7.09 41.42 59.93 -7.04 2 0 1000.00 -999 ? >GLU~C 71 42.02 56.74 -12.77 40.88 55.77 -14.27 41.45 56.25 -13.52 2 0 1000.00 -999 ? >ALA~C 72 43.82 60.76 -11.25 43.13 62.13 -11.41 43.47 61.45 -11.33 2 0 1000.00 -999 ? >CYH~C 73 45.77 60.94 -7.99 44.28 62.85 -6.59 45.02 61.90 -7.29 2 0 1000.00 -999 ? >VAL~C 74 46.77 57.29 -8.01 45.89 55.31 -7.65 46.33 56.30 -7.83 3 0 1000.00 -999 ? >LYS~C 75 48.29 57.68 -11.48 47.78 58.35 -17.73 48.03 58.01 -14.60 2 0 1000.00 -999 ? >ALA~C 76 49.81 61.06 -10.61 49.02 62.33 -10.24 49.42 61.69 -10.43 2 0 1000.00 -999 ? >MET?C 77 51.39 59.94 -7.37 51.19 62.46 -5.30 51.29 61.20 -6.33 2 0 1000.00 -999 ? >ALA~C 78 52.57 56.67 -8.97 51.72 55.67 -9.79 52.14 56.17 -9.38 2 0 1000.00 -999 ? >HIS~C 79 53.39 58.47 -13.89 52.53 57.13 -15.26 52.96 57.80 -14.58 3 0 1000.00 -999 ? >ARG~C 80 56.27 63.69 -7.29 58.01 65.87 -6.01 57.14 64.78 -6.65 2 0 1000.00 -999 ? >ALA~C 81 57.07 58.25 -6.90 56.22 57.14 -6.30 56.65 57.69 -6.60 2 0 1000.00 -999 ? >LYS~C 82 58.94 56.63 -9.80 59.61 51.85 -10.90 59.27 54.24 -10.35 2 0 1000.00 -999 ? >ARG~C 83 58.92 62.17 -13.33 58.65 62.84 -16.30 58.78 62.50 -14.81 2 0 1000.00 -999 ? >LEU~C 84 60.77 60.68 -5.91 60.05 62.61 -5.34 60.41 61.65 -5.62 3 0 1000.00 -999 ? >GLY~C 85 63.23 56.93 -7.23 62.60 57.08 -6.78 62.92 57.01 -7.01 1 0 1000.00 -999 ? >LEU~C 86 59.56 55.69 -4.27 59.20 57.63 -3.36 59.38 56.66 -3.81 3 0 1000.00 -999 ? >SER~C 87 61.58 51.53 -4.48 61.58 50.53 -2.26 61.58 51.03 -3.37 2 0 1000.00 -999 ? >LYS~C 88 59.17 48.91 -5.77 58.03 43.62 -9.04 58.60 46.27 -7.41 2 0 1000.00 -999 ? >GLU~C 89 60.92 45.64 -1.93 62.08 46.03 -3.66 61.50 45.84 -2.79 2 0 1000.00 -999 ? >ALA~C 90 58.07 50.75 -0.73 58.94 52.01 -0.74 58.50 51.38 -0.73 2 0 1000.00 -999 ? >LEU~C 91 55.53 51.58 -4.77 56.17 53.46 -5.60 55.85 52.52 -5.18 3 0 1000.00 -999 ? >LEU~C 92 54.53 46.45 -3.32 54.23 45.57 -5.29 54.38 46.01 -4.31 3 0 1000.00 -999 ? >GLU~C 93 54.89 48.16 3.28 56.61 47.76 4.47 55.75 47.96 3.88 2 0 1000.00 -999 ? >THR~C 94 52.09 51.37 0.53 52.59 53.43 0.09 52.34 52.40 0.31 2 0 1000.00 -999 ? >LEU~C 95 49.72 48.81 -2.89 48.24 48.00 -4.29 48.98 48.41 -3.59 3 0 1000.00 -999 ? >LYS~C 96 49.12 46.75 1.06 54.01 43.11 -0.45 51.56 44.93 0.30 2 0 1000.00 -999 ? >ILE~C 97 49.82 50.48 4.12 50.77 51.07 5.05 50.29 50.78 4.58 3 0 1000.00 -999 ? >ALA~C 98 45.99 51.28 1.85 46.10 51.93 0.44 46.05 51.61 1.15 2 0 1000.00 -999 ? >ARG~C 99 44.54 44.44 -0.41 44.08 41.83 1.08 44.31 43.13 0.34 2 0 1000.00 -999 ? >GLN~C 100 45.53 46.58 7.32 44.87 44.59 7.66 45.20 45.59 7.49 2 0 1000.00 -999 ? >ALA~C 101 43.29 50.69 6.01 43.87 52.00 5.47 43.58 51.35 5.74 2 0 1000.00 -999 ? >GLN~C 102 40.30 51.34 1.81 39.05 52.99 2.37 39.68 52.16 2.09 2 0 1000.00 -999 ? >ALA~C 103 39.54 46.80 5.75 40.49 45.58 5.63 40.01 46.19 5.69 2 0 1000.00 -999 ? >ASN~C 104 41.59 49.23 9.48 43.46 48.19 9.55 42.53 48.71 9.52 2 0 1000.00 -999 ? >ALA~C 105 37.66 51.05 8.68 37.60 52.12 7.56 37.63 51.58 8.12 2 0 1000.00 -999 ? >VAL~C 106 34.94 48.43 8.18 34.32 47.12 6.55 34.63 47.78 7.37 3 0 1000.00 -999 ? >LEU~C 107 37.19 46.12 11.90 37.52 44.01 11.49 37.36 45.06 11.70 3 0 1000.00 -999 ? >GLY~C 108 35.93 50.29 13.04 35.31 49.91 12.64 35.62 50.10 12.84 1 0 1000.00 -999 ? >HIS~C 109 32.24 52.53 10.09 32.86 54.43 9.43 32.55 53.48 9.76 3 0 1000.00 -999 ? >ALA~C 110 31.18 47.36 13.17 31.95 46.04 12.82 31.57 46.70 12.99 2 0 1000.00 -999 ? >ALA~C 111 30.59 48.03 16.89 31.06 49.24 17.72 30.83 48.64 17.30 2 0 1000.00 -999 ? >PRO~C 112 27.33 50.74 15.76 27.54 48.64 16.48 27.43 49.69 16.12 3 0 1000.00 -999 ? >LEU~C 113 27.14 44.88 13.38 26.53 43.19 12.14 26.83 44.04 12.76 3 0 1000.00 -999 ? >LEU~C 114 30.27 43.52 17.33 31.84 42.80 16.03 31.05 43.16 16.68 3 0 1000.00 -999 ? >GLU~C 115 27.60 46.93 20.83 27.91 46.77 22.92 27.75 46.85 21.87 2 0 1000.00 -999 ? >VAL~C 116 23.68 42.76 18.95 22.86 43.76 17.17 23.27 43.26 18.06 3 0 1000.00 -999 ? >LEU~C 117 26.58 39.10 17.74 26.84 39.39 15.62 26.71 39.24 16.68 3 0 1000.00 -999 ?