REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-DEC-06 2OEQ COMPND PROTEIN OF UNKNOWN FUNCTION, DUF964; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,R.WU,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 41 8 HET MSE A 57 8 HET MSE A 74 8 HET MSE A 87 8 HET MSE A 93 8 HET MSE A 105 8 HET MSE B 41 8 HET MSE B 57 8 HET MSE B 74 8 HET MSE B 87 8 HET MSE B 93 8 HET MSE B 105 8 HET MSE B 116 8 HET MSE C 41 8 HET MSE C 57 8 HET MSE C 74 8 HET MSE C 87 8 HET MSE C 93 8 HET MSE C 105 8 HET MSE C 116 8 HET MSE D 1 8 HET MSE D 41 8 HET MSE D 57 8 HET MSE D 74 8 HET MSE D 87 8 HET MSE D 93 8 HET MSE D 105 8 HET MSE D 116 8 >GLU.A 3 5.68 49.93 25.78 4.24 50.06 27.33 4.96 49.99 26.55 2 0 1000.00 -999 ? >PRO.A 4 2.34 49.96 23.05 4.18 49.26 22.03 3.26 49.61 22.54 3 0 1000.00 -999 ? >LEU~A 5 4.57 51.38 17.82 2.48 51.83 17.38 3.53 51.61 17.60 3 0 1000.00 -999 ? >HIS~A 6 9.71 51.47 20.15 9.87 53.50 20.61 9.79 52.48 20.38 3 0 1000.00 -999 ? >ALA~A 7 8.87 46.11 18.00 8.10 45.08 18.82 8.48 45.59 18.41 2 0 1000.00 -999 ? >LEU~A 8 5.73 47.28 14.49 3.72 46.69 14.66 4.73 46.98 14.57 3 0 1000.00 -999 ? >ALA~A 9 9.55 49.28 13.84 9.79 50.53 14.68 9.67 49.90 14.26 2 0 1000.00 -999 ? >ARG~A 10 13.44 47.09 18.23 15.44 45.74 20.14 14.44 46.42 19.18 2 0 1000.00 -999 ? >GLN~A 11 9.23 42.53 12.23 10.32 41.80 10.55 9.77 42.17 11.39 2 0 1000.00 -999 ? >LEU~A 12 9.85 48.43 9.57 8.99 49.73 8.07 9.42 49.08 8.82 3 0 1000.00 -999 ? >GLU~A 13 16.36 48.83 11.23 17.21 49.35 13.10 16.79 49.09 12.16 2 0 1000.00 -999 ? >GLN~A 14 15.60 42.15 10.69 14.78 40.81 12.14 15.19 41.48 11.42 2 0 1000.00 -999 ? >ALA~A 15 13.05 43.99 6.65 11.53 44.21 6.67 12.29 44.10 6.66 2 0 1000.00 -999 ? >ILE~A 16 14.38 48.50 5.60 14.04 49.91 5.57 14.21 49.21 5.58 3 0 1000.00 -999 ? >ARG~A 17 20.75 46.02 8.27 19.71 47.91 10.45 20.23 46.97 9.36 2 0 1000.00 -999 ? >ALA~A 18 17.42 42.83 4.16 16.78 41.71 5.02 17.10 42.27 4.59 2 0 1000.00 -999 ? >SER~A 19 15.39 43.80 1.07 15.23 46.16 0.60 15.31 44.98 0.84 2 0 1000.00 -999 ? >GLU~A 20 16.86 41.40 -4.02 19.00 41.30 -3.75 17.93 41.35 -3.88 2 0 1000.00 -999 ? >PRO~A 21 14.67 46.82 -3.11 16.78 46.38 -2.86 15.72 46.60 -2.98 3 0 1000.00 -999 ? >PHE~A 22 19.41 48.53 2.37 20.93 50.10 4.15 20.17 49.32 3.26 3 0 1000.00 -999 ? >GLN~A 23 20.60 42.85 0.31 22.14 43.00 1.76 21.37 42.93 1.03 2 0 1000.00 -999 ? >GLN~A 24 20.59 46.43 -6.51 19.99 44.47 -7.00 20.29 45.45 -6.76 2 0 1000.00 -999 ? >LEU~A 25 21.97 50.37 -1.71 22.21 52.49 -1.37 22.09 51.43 -1.54 3 0 1000.00 -999 ? >LYS~A 26 25.33 47.89 -0.44 26.95 45.31 3.86 26.14 46.60 1.71 2 0 1000.00 -999 ? >ARG~A 27 24.97 42.84 -3.45 22.22 41.71 -4.13 23.59 42.28 -3.79 2 0 1000.00 -999 ? >ALA~A 28 27.09 49.24 -5.14 25.95 50.15 -5.58 26.52 49.69 -5.36 2 0 1000.00 -999 ? >TYR~A 29 29.61 51.77 -0.05 31.44 53.34 1.36 30.52 52.56 0.65 3 0 1000.00 -999 ? >GLU~A 30 31.12 46.08 -0.69 33.13 46.16 0.01 32.13 46.12 -0.34 2 0 1000.00 -999 ? >ASP~A 31 30.68 48.36 -7.22 30.12 46.57 -8.12 30.40 47.46 -7.67 2 0 1000.00 -999 ? >VAL~A 32 33.01 51.72 -5.69 32.15 53.76 -5.81 32.58 52.74 -5.75 3 0 1000.00 -999 ? >ARG~A 33 34.26 50.53 1.30 33.23 50.73 4.20 33.75 50.63 2.75 2 0 1000.00 -999 ? >ARG~A 34 35.48 44.63 -3.81 36.74 41.81 -3.98 36.11 43.22 -3.90 2 0 1000.00 -999 ? >ASP.A 35 36.75 50.51 -8.52 37.45 51.71 -10.16 37.10 51.11 -9.34 2 0 1000.00 -999 ? >GLU.A 36 42.52 51.90 -8.71 44.55 51.43 -9.16 43.54 51.67 -8.94 2 0 1000.00 -999 ? >THR~A 37 39.67 54.78 -9.61 39.73 54.63 -11.75 39.70 54.70 -10.68 2 0 1000.00 -999 ? >ALA~A 38 36.04 55.24 -8.50 34.99 54.17 -8.70 35.51 54.70 -8.60 2 0 1000.00 -999 ? >TYR~A 39 36.81 54.40 -2.39 36.08 54.59 0.31 36.44 54.49 -1.04 3 0 1000.00 -999 ? >ARG~A 40 41.49 59.80 -7.99 43.72 58.10 -6.69 42.61 58.95 -7.34 2 0 1000.00 -999 ? >MET?A 41 36.01 60.51 -7.37 35.23 60.61 -11.48 35.62 60.56 -9.42 2 0 1000.00 -999 ? >PHE~A 42 32.55 57.87 -2.91 31.23 57.46 -0.47 31.89 57.67 -1.69 3 0 1000.00 -999 ? >ALA~A 43 35.67 60.73 -1.85 37.02 60.19 -1.43 36.34 60.46 -1.64 2 0 1000.00 -999 ? >ASN~A 44 36.72 64.03 -5.27 36.76 66.02 -6.04 36.74 65.02 -5.65 2 0 1000.00 -999 ? >VAL~A 45 32.55 64.70 -4.22 31.10 63.92 -5.61 31.83 64.31 -4.92 3 0 1000.00 -999 ? >ARG~A 46 33.16 60.99 2.00 35.99 59.81 2.34 34.58 60.40 2.17 2 0 1000.00 -999 ? >ASP~A 47 36.14 65.88 0.40 37.06 64.41 1.70 36.60 65.14 1.05 2 0 1000.00 -999 ? >ILE~A 48 33.54 69.41 -2.90 32.98 69.52 -3.55 33.26 69.46 -3.23 3 0 1000.00 -999 ? >GLN~A 49 28.78 66.80 -2.00 27.69 68.52 -2.69 28.24 67.66 -2.35 2 0 1000.00 -999 ? >LEU~A 50 31.67 66.96 4.05 31.50 65.34 5.38 31.58 66.15 4.72 3 0 1000.00 -999 ? >ARG~A 51 35.37 73.05 0.89 35.81 75.99 1.70 35.59 74.52 1.30 2 0 1000.00 -999 ? >LEU~A 52 28.96 72.75 0.52 29.26 73.43 -1.47 29.11 73.09 -0.48 3 0 1000.00 -999 ? >HIS~A 53 26.06 69.77 5.60 24.65 69.48 7.14 25.36 69.63 6.37 3 0 1000.00 -999 ? >GLU~A 54 31.68 72.80 8.46 33.64 72.13 8.60 32.66 72.46 8.53 2 0 1000.00 -999 ? >LYS~A 55 30.04 76.31 5.82 33.58 78.88 1.88 31.81 77.60 3.85 2 0 1000.00 -999 ? >GLN~A 56 24.07 76.00 4.55 23.16 75.17 2.81 23.61 75.58 3.68 2 0 1000.00 -999 ? >MET?A 57 25.74 75.05 9.20 23.45 72.77 9.50 24.60 73.91 9.35 2 0 1000.00 -999 ? >ARG~A 58 31.65 78.17 10.24 33.37 77.50 7.80 32.51 77.84 9.02 2 0 1000.00 -999 ? >GLY.A 59 25.99 80.30 7.85 26.73 80.13 7.83 26.36 80.22 7.84 1 0 1000.00 -999 ? >ALA.A 60 29.23 81.20 6.12 30.51 80.35 6.14 29.87 80.77 6.13 2 0 1000.00 -999 ? >ALA.A 61 29.25 82.76 2.69 29.91 84.05 2.40 29.58 83.41 2.55 2 0 1000.00 -999 ? >ILE.A 62 28.70 79.23 -0.18 28.51 77.83 0.08 28.60 78.53 -0.05 3 0 1000.00 -999 ? >LEU~A 63 31.66 83.22 -3.81 33.77 83.10 -3.53 32.72 83.16 -3.67 3 0 1000.00 -999 ? >PRO~A 64 28.25 82.72 -7.12 29.57 81.17 -6.29 28.91 81.94 -6.71 3 0 1000.00 -999 ? >ASP~A 65 34.17 80.15 -6.52 35.66 81.13 -7.63 34.92 80.64 -7.07 2 0 1000.00 -999 ? >GLU~A 66 33.15 77.86 -2.69 32.81 78.22 -0.62 32.98 78.04 -1.66 2 0 1000.00 -999 ? >ILE~A 67 27.57 76.04 -5.64 26.85 76.24 -6.03 27.21 76.14 -5.83 3 0 1000.00 -999 ? >GLU~A 68 30.18 78.04 -10.55 31.26 79.66 -11.43 30.72 78.85 -10.99 2 0 1000.00 -999 ? >GLN~A 69 35.10 72.14 -7.53 36.64 72.10 -6.07 35.87 72.12 -6.80 2 0 1000.00 -999 ? >ALA~A 70 30.75 71.25 -6.63 29.74 71.89 -5.73 30.24 71.57 -6.18 2 0 1000.00 -999 ? >GLN~A 71 26.22 71.99 -9.45 25.02 73.64 -10.05 25.62 72.82 -9.75 2 0 1000.00 -999 ? >LYS~A 72 31.46 70.20 -11.86 35.62 69.07 -14.84 33.54 69.64 -13.35 2 0 1000.00 -999 ? >ALA~A 73 32.78 67.37 -9.76 33.27 67.57 -8.32 33.03 67.47 -9.04 2 0 1000.00 -999 ? >MET?A 74 29.27 65.93 -9.63 27.52 64.99 -7.00 28.40 65.46 -8.32 2 0 1000.00 -999 ? >ALA~A 75 28.85 65.54 -13.37 28.68 66.62 -14.42 28.76 66.08 -13.89 2 0 1000.00 -999 ? >LEU~A 76 33.69 64.72 -12.90 35.41 65.10 -14.14 34.55 64.91 -13.52 3 0 1000.00 -999 ? >ALA~A 77 31.04 61.77 -10.87 30.34 62.22 -9.62 30.69 62.00 -10.24 2 0 1000.00 -999 ? >GLN~A 78 25.44 60.95 -13.46 25.27 59.79 -15.27 25.36 60.37 -14.37 2 0 1000.00 -999 ? >GLN.A 79 32.87 60.83 -16.80 34.34 62.40 -16.98 33.61 61.61 -16.89 2 0 1000.00 -999 ? >ASN~A 80 33.49 56.90 -12.92 33.48 55.42 -11.39 33.49 56.16 -12.16 2 0 1000.00 -999 ? >GLU~A 81 29.66 52.15 -16.34 29.70 53.66 -17.81 29.68 52.91 -17.08 2 0 1000.00 -999 ? >LYS~A 82 30.42 52.39 -10.80 34.81 47.78 -10.03 32.61 50.08 -10.41 2 0 1000.00 -999 ? >LEU~A 83 31.00 56.95 -9.18 30.70 58.40 -7.61 30.85 57.68 -8.39 3 0 1000.00 -999 ? >ALA~A 84 27.00 56.41 -11.13 26.93 56.34 -12.65 26.96 56.37 -11.89 2 0 1000.00 -999 ? >ARG~A 85 23.72 49.89 -10.59 26.07 49.28 -12.46 24.89 49.58 -11.52 2 0 1000.00 -999 ? >LEU~A 86 27.23 54.47 -5.84 27.74 54.20 -3.74 27.49 54.34 -4.79 3 0 1000.00 -999 ? >MET?A 87 24.53 57.81 -6.68 27.25 60.49 -8.41 25.89 59.15 -7.54 2 0 1000.00 -999 ? >ALA~A 88 21.58 56.56 -8.62 21.58 55.80 -9.90 21.58 56.18 -9.26 2 0 1000.00 -999 ? >LEU~A 89 21.45 52.54 -5.84 20.91 50.76 -6.97 21.18 51.65 -6.40 3 0 1000.00 -999 ? >GLU~A 90 22.95 57.27 -1.40 21.47 58.69 -0.87 22.21 57.98 -1.14 2 0 1000.00 -999 ? >GLN~A 91 17.98 60.67 -5.65 18.18 61.81 -7.44 18.08 61.24 -6.55 2 0 1000.00 -999 ? >GLN~A 92 16.46 53.58 -5.57 14.57 52.61 -5.52 15.52 53.10 -5.55 2 0 1000.00 -999 ? >MET?A 93 16.92 54.68 -1.51 16.59 52.19 0.53 16.76 53.43 -0.49 2 0 1000.00 -999 ? >SER~A 94 16.94 58.14 -0.09 17.54 60.47 0.03 17.24 59.30 -0.03 2 0 1000.00 -999 ? >ILE~A 95 13.16 59.83 -2.96 13.21 59.97 -4.39 13.19 59.90 -3.67 3 0 1000.00 -999 ? >THR~A 96 12.03 55.74 -1.15 12.04 53.88 -2.29 12.04 54.81 -1.72 2 0 1000.00 -999 ? >ILE~A 97 13.78 55.15 3.39 14.34 55.54 3.78 14.06 55.34 3.59 3 0 1000.00 -999 ? >ALA~A 98 11.37 59.12 2.67 11.83 60.22 1.76 11.60 59.67 2.22 2 0 1000.00 -999 ? >GLU~A 99 8.18 58.19 -1.17 7.61 57.36 -3.00 7.90 57.78 -2.09 2 0 1000.00 -999 ? >VAL~A 100 8.04 54.95 3.83 9.22 53.13 4.14 8.63 54.04 3.99 3 0 1000.00 -999 ? >GLN~A 101 10.69 57.98 6.91 12.22 59.43 7.31 11.45 58.71 7.11 2 0 1000.00 -999 ? >GLN~A 102 3.89 60.68 3.15 3.92 61.57 1.21 3.91 61.13 2.18 2 0 1000.00 -999 ? >ILE~A 103 3.59 54.97 4.14 3.18 53.94 3.12 3.38 54.46 3.63 3 0 1000.00 -999 ? >ALA~A 104 3.72 55.66 8.54 5.00 55.47 9.19 4.36 55.56 8.86 2 0 1000.00 -999 ? >MET?A 105 2.37 59.08 9.39 2.29 61.28 11.63 2.33 60.18 10.51 2 0 1000.00 -999 ? >LYS~A 106 -0.73 58.14 7.40 -2.45 57.53 1.96 -1.59 57.83 4.68 2 0 1000.00 -999 ? >PRO~A 107 -1.31 54.78 10.15 -2.27 56.72 9.69 -1.79 55.75 9.92 3 0 1000.00 -999 ? >LEU~A 108 -1.12 60.34 12.69 -1.15 61.40 14.56 -1.14 60.87 13.62 3 0 1000.00 -999 ? >GLU~A 109 -1.32 62.48 7.92 -0.28 62.49 6.10 -0.80 62.48 7.01 2 0 1000.00 -999 ? >GLU~A 110 -7.78 57.47 9.32 -7.69 55.38 9.56 -7.73 56.42 9.44 2 0 1000.00 -999 ? >LEU~A 111 -6.60 60.13 13.67 -7.08 58.23 14.58 -6.84 59.18 14.13 3 0 1000.00 -999 ? >HIS~A 112 -4.88 64.94 12.43 -3.58 65.01 14.07 -4.23 64.98 13.25 3 0 1000.00 -999 ? >ARG~A 113 -9.12 62.39 5.16 -6.17 61.56 5.06 -7.64 61.97 5.11 2 0 1000.00 -999 ? >SER~A 114 -11.96 62.47 10.89 -11.87 60.11 10.99 -11.92 61.29 10.94 2 0 1000.00 -999 ? >PHE.A 115 -12.31 64.68 15.06 -13.32 62.65 16.73 -12.81 63.66 15.90 3 0 1000.00 -999 ? >GLU~B 3 4.72 92.37 11.03 4.89 90.94 9.47 4.80 91.66 10.25 2 0 1000.00 -999 ? >PRO~B 4 5.47 95.23 15.60 5.86 95.42 13.43 5.66 95.33 14.52 3 0 1000.00 -999 ? >LEU~B 5 9.73 92.68 12.13 10.99 92.76 13.81 10.36 92.72 12.97 3 0 1000.00 -999 ? >HIS~B 6 4.93 93.26 7.10 4.25 92.66 5.21 4.59 92.96 6.15 3 0 1000.00 -999 ? >ALA~B 7 8.24 96.98 7.21 8.26 98.27 8.01 8.25 97.63 7.61 2 0 1000.00 -999 ? >LEU~B 8 12.27 95.22 9.14 14.19 95.72 9.97 13.23 95.47 9.56 3 0 1000.00 -999 ? >ALA~B 9 10.90 92.56 5.93 9.70 91.69 6.19 10.30 92.13 6.06 2 0 1000.00 -999 ? >ARG~B 10 6.26 94.58 2.90 4.76 97.05 3.93 5.51 95.82 3.42 2 0 1000.00 -999 ? >GLN~B 11 14.68 98.06 3.35 13.98 99.39 1.80 14.33 98.73 2.57 2 0 1000.00 -999 ? >LEU~B 12 14.96 91.93 4.03 16.46 90.34 3.91 15.71 91.13 3.97 3 0 1000.00 -999 ? >GLU~B 13 10.91 91.28 -1.39 8.77 91.13 -1.25 9.84 91.20 -1.32 2 0 1000.00 -999 ? >GLN~B 14 13.97 97.33 -2.48 13.20 99.21 -1.84 13.59 98.27 -2.16 2 0 1000.00 -999 ? >ALA~B 15 17.52 94.59 -1.31 18.11 94.66 0.09 17.82 94.62 -0.61 2 0 1000.00 -999 ? >ILE~B 16 16.70 89.83 -1.39 16.76 88.47 -0.67 16.73 89.15 -1.03 3 0 1000.00 -999 ? >ARG~B 17 12.66 92.75 -6.37 11.04 90.17 -6.48 11.85 91.46 -6.43 2 0 1000.00 -999 ? >ALA~B 18 17.92 94.34 -6.18 17.76 95.65 -5.45 17.84 95.00 -5.81 2 0 1000.00 -999 ? >SER~B 19 21.29 92.84 -5.30 20.83 90.68 -4.44 21.06 91.76 -4.87 2 0 1000.00 -999 ? >GLU~B 20 26.20 93.42 -8.48 25.65 92.98 -10.52 25.93 93.20 -9.50 2 0 1000.00 -999 ? >PRO~B 21 25.14 88.77 -5.20 24.00 89.10 -7.01 24.57 88.94 -6.10 3 0 1000.00 -999 ? >PHE~B 22 17.74 88.31 -7.02 15.29 87.11 -7.59 16.51 87.71 -7.31 3 0 1000.00 -999 ? >GLN~B 23 20.37 92.71 -10.22 18.50 92.86 -11.25 19.44 92.79 -10.74 2 0 1000.00 -999 ? >GLN~B 24 25.51 88.85 -12.00 27.24 88.72 -10.79 26.37 88.78 -11.40 2 0 1000.00 -999 ? >LEU~B 25 20.28 84.63 -10.08 19.25 82.82 -10.66 19.77 83.72 -10.37 3 0 1000.00 -999 ? >LYS~B 26 18.40 86.80 -13.49 16.09 92.29 -12.81 17.24 89.54 -13.15 2 0 1000.00 -999 ? >ARG~B 27 22.39 90.45 -16.18 23.05 92.50 -14.01 22.72 91.48 -15.10 2 0 1000.00 -999 ? >ALA~B 28 21.93 83.70 -16.30 22.54 82.93 -15.12 22.24 83.32 -15.71 2 0 1000.00 -999 ? >TYR~B 29 15.91 82.49 -16.04 13.52 81.60 -17.19 14.72 82.04 -16.61 3 0 1000.00 -999 ? >GLU~B 30 17.24 87.43 -18.62 15.27 87.10 -19.32 16.25 87.27 -18.97 2 0 1000.00 -999 ? >ASP~B 31 22.34 83.70 -21.08 23.08 85.65 -21.06 22.71 84.67 -21.07 2 0 1000.00 -999 ? >VAL~B 32 19.23 80.22 -21.27 19.45 78.49 -19.86 19.34 79.35 -20.57 3 0 1000.00 -999 ? >ARG~B 33 13.35 84.43 -21.36 11.13 82.46 -20.61 12.24 83.44 -20.98 2 0 1000.00 -999 ? >ARG~B 34 16.40 86.15 -23.60 18.54 88.17 -24.51 17.47 87.16 -24.06 2 0 1000.00 -999 ? >ASP~B 35 20.78 79.92 -25.50 22.09 78.65 -26.53 21.44 79.29 -26.02 2 0 1000.00 -999 ? >GLU~B 36 16.77 77.92 -30.32 16.76 77.65 -32.40 16.76 77.79 -31.36 2 0 1000.00 -999 ? >THR~B 37 20.18 74.49 -27.05 22.08 73.96 -27.87 21.13 74.23 -27.46 2 0 1000.00 -999 ? >ALA~B 38 20.16 75.31 -23.32 20.93 76.45 -22.69 20.55 75.88 -23.00 2 0 1000.00 -999 ? >TYR~B 39 14.27 77.43 -23.18 11.69 77.39 -22.05 12.98 77.41 -22.62 3 0 1000.00 -999 ? >ARG~B 40 16.63 70.11 -27.15 17.60 72.05 -29.35 17.12 71.08 -28.25 2 0 1000.00 -999 ? >MET?B 41 17.92 71.11 -22.16 22.01 70.39 -22.75 19.96 70.75 -22.45 2 0 1000.00 -999 ? >PHE~B 42 15.79 75.44 -18.25 14.15 76.82 -16.46 14.97 76.13 -17.36 3 0 1000.00 -999 ? >ALA~B 43 13.01 72.63 -20.17 12.32 72.83 -21.50 12.66 72.73 -20.84 2 0 1000.00 -999 ? >ASN~B 44 14.74 68.31 -21.24 15.08 66.25 -20.94 14.91 67.28 -21.09 2 0 1000.00 -999 ? >VAL~B 45 15.57 68.55 -16.97 17.55 69.40 -16.91 16.56 68.97 -16.94 3 0 1000.00 -999 ? >ARG~B 46 10.91 73.98 -15.69 9.33 74.37 -18.27 10.12 74.18 -16.98 2 0 1000.00 -999 ? >ASP~B 47 9.74 68.38 -17.69 8.89 70.10 -18.55 9.31 69.24 -18.12 2 0 1000.00 -999 ? >ILE~B 48 13.48 65.02 -15.52 14.44 64.14 -16.09 13.96 64.58 -15.81 3 0 1000.00 -999 ? >GLN~B 49 15.08 67.70 -11.55 15.74 67.01 -9.62 15.41 67.35 -10.59 2 0 1000.00 -999 ? >LEU~B 50 8.49 69.24 -12.92 7.34 70.93 -12.34 7.91 70.09 -12.63 3 0 1000.00 -999 ? >ARG~B 51 7.01 63.46 -15.94 9.69 63.37 -17.39 8.35 63.42 -16.67 2 0 1000.00 -999 ? >LEU~B 52 11.37 63.25 -9.73 12.72 61.76 -10.52 12.04 62.50 -10.12 3 0 1000.00 -999 ? >HIS~B 53 8.47 67.78 -6.04 7.51 68.75 -4.46 7.99 68.26 -5.25 3 0 1000.00 -999 ? >GLU~B 54 3.01 64.90 -9.69 1.93 66.22 -8.43 2.47 65.56 -9.06 2 0 1000.00 -999 ? >LYS~B 55 5.60 61.22 -7.85 7.45 57.07 -12.19 6.52 59.14 -10.02 2 0 1000.00 -999 ? >GLN~B 56 9.14 61.38 -3.01 10.74 62.42 -2.16 9.94 61.90 -2.58 2 0 1000.00 -999 ? >MET?B 57 4.27 63.80 -3.06 4.94 66.61 -2.05 4.61 65.21 -2.56 2 0 1000.00 -999 ? >ARG~B 58 0.95 62.28 -7.94 1.38 60.72 -10.52 1.17 61.50 -9.23 2 0 1000.00 -999 ? >GLY.B 59 4.15 58.69 -2.70 3.97 58.70 -3.47 4.06 58.69 -3.09 1 0 1000.00 -999 ? >ALA.B 60 4.38 56.75 -5.95 4.09 57.33 -7.30 4.23 57.04 -6.62 2 0 1000.00 -999 ? >ALA.B 61 7.23 54.33 -6.47 7.12 52.89 -6.80 7.18 53.61 -6.63 2 0 1000.00 -999 ? >ILE.B 62 10.77 56.84 -7.70 10.83 58.35 -7.88 10.80 57.60 -7.79 3 0 1000.00 -999 ? >LEU~B 63 12.08 51.88 -11.00 10.13 51.15 -11.58 11.10 51.51 -11.29 3 0 1000.00 -999 ? >PRO~B 64 16.54 51.62 -8.97 15.56 53.11 -10.27 16.05 52.37 -9.62 3 0 1000.00 -999 ? >ASP~B 65 14.15 53.48 -14.81 14.20 51.58 -15.67 14.17 52.53 -15.24 2 0 1000.00 -999 ? >GLU~B 66 11.56 57.20 -13.18 10.01 57.57 -11.81 10.79 57.38 -12.50 2 0 1000.00 -999 ? >ILE~B 67 17.02 57.59 -9.67 16.60 58.77 -8.92 16.81 58.18 -9.29 3 0 1000.00 -999 ? >GLU~B 68 19.88 54.46 -13.00 20.19 52.54 -13.85 20.04 53.50 -13.43 2 0 1000.00 -999 ? >GLN~B 69 16.24 58.68 -18.49 14.18 58.50 -19.00 15.21 58.59 -18.74 2 0 1000.00 -999 ? >ALA~B 70 17.41 61.63 -14.59 16.57 61.77 -13.35 16.99 61.70 -13.97 2 0 1000.00 -999 ? >GLN~B 71 21.00 61.31 -10.90 22.07 60.33 -9.36 21.53 60.82 -10.13 2 0 1000.00 -999 ? >LYS~B 72 22.14 61.19 -16.89 19.54 57.76 -21.23 20.84 59.48 -19.06 2 0 1000.00 -999 ? >ALA~B 73 20.40 64.44 -17.94 18.93 64.59 -17.91 19.66 64.52 -17.93 2 0 1000.00 -999 ? >MET?B 74 21.42 66.59 -14.98 19.19 68.24 -13.13 20.31 67.41 -14.06 2 0 1000.00 -999 ? >ALA~B 75 24.91 65.51 -16.07 25.41 64.09 -16.01 25.16 64.80 -16.04 2 0 1000.00 -999 ? >LEU~B 76 23.29 65.82 -20.60 23.47 65.04 -22.63 23.38 65.43 -21.61 3 0 1000.00 -999 ? >ALA~B 77 23.15 69.75 -18.53 22.01 69.93 -17.61 22.58 69.84 -18.07 2 0 1000.00 -999 ? >GLN~B 78 27.67 70.44 -14.35 29.61 70.88 -15.15 28.64 70.66 -14.75 2 0 1000.00 -999 ? >GLN~B 79 29.28 68.53 -21.23 30.60 67.95 -19.66 29.94 68.24 -20.44 2 0 1000.00 -999 ? >ASN~B 80 24.72 73.24 -21.61 24.02 75.02 -22.55 24.37 74.13 -22.08 2 0 1000.00 -999 ? >GLU~B 81 30.37 76.56 -21.11 31.93 77.98 -21.25 31.15 77.27 -21.18 2 0 1000.00 -999 ? >LYS~B 82 24.89 78.47 -20.28 24.07 82.24 -23.72 24.48 80.36 -22.00 2 0 1000.00 -999 ? >LEU~B 83 22.05 74.91 -18.88 20.39 73.64 -18.35 21.22 74.28 -18.61 3 0 1000.00 -999 ? >ALA~B 84 25.61 75.18 -15.99 26.97 74.78 -16.52 26.29 74.98 -16.26 2 0 1000.00 -999 ? >ARG~B 85 26.69 81.64 -14.25 29.60 82.41 -13.74 28.14 82.02 -14.00 2 0 1000.00 -999 ? >LEU~B 86 20.96 78.51 -15.33 18.94 79.03 -14.80 19.95 78.77 -15.06 3 0 1000.00 -999 ? >MET?B 87 22.20 75.81 -12.26 21.85 71.94 -14.15 22.02 73.88 -13.21 2 0 1000.00 -999 ? >ALA~B 88 25.12 76.88 -10.17 26.57 77.03 -10.59 25.84 76.95 -10.38 2 0 1000.00 -999 ? >LEU~B 89 23.56 81.48 -10.53 25.29 82.63 -11.14 24.42 82.05 -10.84 3 0 1000.00 -999 ? >GLU~B 90 18.04 78.06 -9.38 17.70 77.14 -7.54 17.87 77.60 -8.46 2 0 1000.00 -999 ? >GLN~B 91 22.47 74.42 -5.56 24.16 73.33 -4.93 23.31 73.88 -5.25 2 0 1000.00 -999 ? >GLN~B 92 25.08 81.56 -5.66 25.32 82.83 -4.00 25.20 82.19 -4.83 2 0 1000.00 -999 ? >MET?B 93 21.17 81.76 -4.26 20.05 84.81 -4.09 20.61 83.28 -4.17 2 0 1000.00 -999 ? >SER~B 94 19.11 78.95 -2.79 18.39 76.67 -2.57 18.75 77.81 -2.68 2 0 1000.00 -999 ? >ILE~B 95 23.22 77.64 -0.29 23.74 76.95 -0.55 23.48 77.29 -0.42 3 0 1000.00 -999 ? >THR~B 96 22.41 81.75 0.65 23.58 83.31 -0.22 23.00 82.53 0.21 2 0 1000.00 -999 ? >ILE~B 97 17.58 82.44 0.19 16.97 83.73 0.10 17.28 83.08 0.14 3 0 1000.00 -999 ? >ALA~B 98 18.42 79.79 3.59 18.73 78.37 3.25 18.58 79.08 3.42 2 0 1000.00 -999 ? >GLU~B 99 23.39 80.35 4.17 25.48 80.54 4.10 24.43 80.44 4.13 2 0 1000.00 -999 ? >VAL~B 100 19.58 84.53 5.57 19.41 86.16 4.13 19.49 85.35 4.85 3 0 1000.00 -999 ? >GLN~B 101 14.96 82.17 5.29 14.49 80.53 4.09 14.72 81.35 4.69 2 0 1000.00 -999 ? >GLN~B 102 19.39 78.89 10.65 17.35 78.25 10.93 18.37 78.57 10.79 2 0 1000.00 -999 ? >ILE~B 103 21.35 85.05 9.90 22.69 85.52 9.56 22.02 85.28 9.73 3 0 1000.00 -999 ? >ALA~B 104 17.07 85.68 11.37 15.99 85.81 10.32 16.53 85.75 10.85 2 0 1000.00 -999 ? >MET?B 105 16.02 83.12 14.01 13.23 81.90 15.02 14.62 82.51 14.51 2 0 1000.00 -999 ? >LYS~B 106 19.44 83.64 15.60 24.75 82.68 15.20 22.09 83.16 15.40 2 0 1000.00 -999 ? >PRO~B 107 18.59 87.84 16.42 18.40 85.92 17.48 18.50 86.88 16.95 3 0 1000.00 -999 ? >LEU~B 108 13.96 84.18 18.49 12.23 83.42 19.54 13.10 83.80 19.01 3 0 1000.00 -999 ? >GLU~B 109 18.92 80.52 18.11 19.62 79.65 16.31 19.27 80.08 17.21 2 0 1000.00 -999 ? >GLU~B 110 22.07 83.84 20.79 22.97 84.19 18.88 22.52 84.01 19.83 2 0 1000.00 -999 ? >LEU~B 111 16.46 85.30 23.66 15.56 86.85 24.88 16.01 86.07 24.27 3 0 1000.00 -999 ? >HIS~B 112 13.90 79.22 23.80 12.95 77.42 24.30 13.43 78.32 24.05 3 0 1000.00 -999 ? >ARG~B 113 20.04 78.00 21.64 22.39 79.35 20.17 21.22 78.67 20.90 2 0 1000.00 -999 ? >SER~B 114 21.27 81.42 26.75 23.52 82.40 26.70 22.40 81.91 26.73 2 0 1000.00 -999 ? >PHE~B 115 17.42 85.63 29.33 16.82 87.83 30.99 17.12 86.73 30.16 3 0 1000.00 -999 ? >MET?B 116 18.55 81.72 31.98 14.91 82.67 32.34 16.73 82.20 32.16 2 0 1000.00 -999 ? >SER.C 2 5.22 46.35 -6.32 3.83 46.74 -4.32 4.53 46.55 -5.32 2 0 1000.00 -999 ? >GLU~C 3 9.22 49.92 -3.46 11.18 49.36 -3.06 10.20 49.64 -3.26 2 0 1000.00 -999 ? >PRO~C 4 11.36 45.61 -2.67 9.18 45.96 -2.41 10.27 45.79 -2.54 3 0 1000.00 -999 ? >LEU~C 5 10.77 49.70 0.41 12.78 49.29 1.03 11.77 49.50 0.72 3 0 1000.00 -999 ? >HIS~C 6 6.18 51.95 -2.32 6.43 53.99 -2.73 6.30 52.97 -2.52 3 0 1000.00 -999 ? >ALA~C 7 4.58 47.15 0.44 4.75 45.81 -0.24 4.67 46.48 0.10 2 0 1000.00 -999 ? >LEU~C 8 7.90 46.68 3.97 9.05 44.90 4.03 8.48 45.79 4.00 3 0 1000.00 -999 ? >ALA~C 9 5.36 50.28 4.55 5.85 51.47 3.79 5.61 50.88 4.17 2 0 1000.00 -999 ? >ARG~C 10 0.01 50.62 0.52 -0.65 53.56 1.12 -0.32 52.09 0.82 2 0 1000.00 -999 ? >GLN~C 11 2.92 44.50 6.67 1.02 43.66 6.19 1.97 44.08 6.43 2 0 1000.00 -999 ? >LEU~C 12 4.66 49.93 8.54 5.67 50.73 10.27 5.16 50.33 9.41 3 0 1000.00 -999 ? >GLU~C 13 -0.99 53.08 7.09 -2.18 53.47 5.39 -1.58 53.27 6.24 2 0 1000.00 -999 ? >GLN~C 14 -3.82 47.47 7.36 -4.43 49.31 6.49 -4.12 48.39 6.92 2 0 1000.00 -999 ? >ALA~C 15 -0.37 47.32 11.78 1.06 46.85 11.84 0.35 47.08 11.81 2 0 1000.00 -999 ? >ILE~C 16 0.20 52.04 12.84 1.21 53.18 13.13 0.70 52.61 12.99 3 0 1000.00 -999 ? >ARG~C 17 -5.63 52.78 9.71 -8.52 52.02 9.11 -7.08 52.40 9.41 2 0 1000.00 -999 ? >ALA~C 18 -4.94 47.82 14.15 -4.77 46.49 13.46 -4.85 47.15 13.81 2 0 1000.00 -999 ? >SER~C 19 -2.60 48.42 17.10 -1.77 50.61 17.44 -2.19 49.52 17.27 2 0 1000.00 -999 ? >GLU~C 20 -4.87 48.18 22.75 -4.43 47.71 24.76 -4.65 47.94 23.76 2 0 1000.00 -999 ? >PRO~C 21 -0.68 51.87 20.27 -2.79 51.99 20.92 -1.74 51.93 20.60 3 0 1000.00 -999 ? >PHE~C 22 -4.61 54.05 15.29 -5.45 55.78 13.25 -5.03 54.91 14.27 3 0 1000.00 -999 ? >GLN~C 23 -7.59 50.14 17.91 -9.11 50.23 16.44 -8.35 50.18 17.18 2 0 1000.00 -999 ? >GLN~C 24 -5.45 52.78 23.67 -6.80 52.05 25.15 -6.12 52.42 24.41 2 0 1000.00 -999 ? >LEU~C 25 -5.59 57.59 19.27 -4.89 59.63 19.11 -5.24 58.61 19.19 3 0 1000.00 -999 ? >LYS~C 26 -9.55 56.57 17.87 -10.17 55.43 13.21 -9.86 56.00 15.54 2 0 1000.00 -999 ? >ARG~C 27 -12.65 52.45 22.27 -9.98 51.39 23.42 -11.32 51.92 22.85 2 0 1000.00 -999 ? >ALA~C 28 -10.45 59.06 22.63 -9.01 59.45 22.82 -9.73 59.25 22.72 2 0 1000.00 -999 ? >TYR~C 29 -9.95 61.67 17.74 -7.67 63.06 16.89 -8.81 62.37 17.31 3 0 1000.00 -999 ? >GLU~C 30 -15.79 57.08 18.64 -14.79 57.36 16.79 -15.29 57.22 17.71 2 0 1000.00 -999 ? >ASP~C 31 -14.39 60.49 24.37 -14.62 58.72 25.43 -14.50 59.61 24.90 2 0 1000.00 -999 ? >VAL~C 32 -14.67 64.31 22.90 -12.88 65.04 21.97 -13.78 64.67 22.43 3 0 1000.00 -999 ? >ARG~C 33 -16.74 62.91 16.10 -19.29 61.60 15.10 -18.01 62.26 15.60 2 0 1000.00 -999 ? >ARG~C 34 -19.71 59.03 20.48 -20.87 58.72 23.30 -20.29 58.88 21.89 2 0 1000.00 -999 ? >ASP~C 35 -18.49 64.97 25.49 -18.84 66.13 27.25 -18.67 65.55 26.37 2 0 1000.00 -999 ? >GLU~C 36 -23.24 69.90 23.01 -25.30 70.11 22.62 -24.27 70.00 22.82 2 0 1000.00 -999 ? >THR~C 37 -19.31 70.02 26.09 -19.89 69.84 28.16 -19.60 69.93 27.13 2 0 1000.00 -999 ? >ALA~C 38 -15.81 68.82 25.20 -15.21 67.47 25.60 -15.51 68.15 25.40 2 0 1000.00 -999 ? >TYR~C 39 -17.60 68.29 19.31 -16.95 68.46 16.59 -17.28 68.38 17.95 3 0 1000.00 -999 ? >ARG~C 40 -20.88 74.21 22.35 -22.06 76.00 20.14 -21.47 75.10 21.24 2 0 1000.00 -999 ? >MET?C 41 -14.18 73.49 23.10 -13.63 73.43 27.11 -13.90 73.46 25.10 2 0 1000.00 -999 ? >PHE~C 42 -12.12 68.89 19.61 -10.74 67.47 17.65 -11.43 68.18 18.63 3 0 1000.00 -999 ? >ALA~C 43 -13.90 72.65 17.85 -15.39 72.61 17.58 -14.65 72.63 17.72 2 0 1000.00 -999 ? >ASN~C 44 -13.89 76.58 20.56 -12.99 78.35 21.26 -13.44 77.46 20.91 2 0 1000.00 -999 ? >VAL~C 45 -9.74 75.43 19.60 -8.54 74.59 21.23 -9.14 75.01 20.42 3 0 1000.00 -999 ? >ARG~C 46 -11.13 71.72 13.44 -14.19 71.73 13.25 -12.66 71.73 13.35 2 0 1000.00 -999 ? >ASP~C 47 -12.31 77.36 14.30 -13.59 75.77 13.67 -12.95 76.56 13.98 2 0 1000.00 -999 ? >ILE~C 48 -8.94 79.86 17.80 -8.27 80.32 18.03 -8.60 80.09 17.91 3 0 1000.00 -999 ? >GLN~C 49 -4.28 76.08 17.02 -3.89 74.00 17.35 -4.09 75.04 17.18 2 0 1000.00 -999 ? >LEU~C 50 -8.35 76.10 11.70 -8.66 74.96 9.91 -8.50 75.53 10.81 3 0 1000.00 -999 ? >ARG~C 51 -10.98 82.04 12.14 -11.78 83.08 14.90 -11.38 82.56 13.52 2 0 1000.00 -999 ? >LEU~C 52 -3.68 81.38 14.10 -3.68 82.85 15.68 -3.68 82.11 14.89 3 0 1000.00 -999 ? >HIS~C 53 -2.05 76.90 9.31 -0.63 75.93 8.11 -1.34 76.41 8.71 3 0 1000.00 -999 ? >GLU~C 54 -5.69 78.73 6.57 -6.82 78.21 4.85 -6.26 78.47 5.71 2 0 1000.00 -999 ? >LYS~C 55 -3.28 84.00 8.40 -4.95 88.89 12.16 -4.12 86.44 10.28 2 0 1000.00 -999 ? >GLN~C 56 2.42 82.29 9.99 3.19 80.77 11.28 2.81 81.53 10.64 2 0 1000.00 -999 ? >MET?C 57 0.36 81.51 5.21 1.48 78.39 5.41 0.92 79.95 5.31 2 0 1000.00 -999 ? >ARG~C 58 -4.42 86.43 3.59 -6.04 87.11 6.10 -5.23 86.77 4.85 2 0 1000.00 -999 ? >GLY.C 59 1.35 86.22 6.03 0.63 86.42 5.81 0.99 86.32 5.92 1 0 1000.00 -999 ? >ALA.C 60 -0.57 88.76 8.09 -2.08 88.67 7.91 -1.33 88.72 8.00 2 0 1000.00 -999 ? >ALA.C 61 0.35 90.51 11.29 0.31 92.03 11.51 0.33 91.27 11.40 2 0 1000.00 -999 ? >ILE.C 62 -0.76 87.16 14.38 -1.23 85.75 14.10 -0.99 86.45 14.24 3 0 1000.00 -999 ? >LEU~C 63 -2.62 91.88 17.65 -4.68 91.97 16.99 -3.65 91.92 17.32 3 0 1000.00 -999 ? >PRO~C 64 0.07 91.72 21.38 -1.02 90.05 20.42 -0.48 90.89 20.90 3 0 1000.00 -999 ? >ASP~C 65 -5.65 90.12 21.60 -4.92 92.09 21.80 -5.29 91.11 21.70 2 0 1000.00 -999 ? >GLU~C 66 -5.41 87.49 16.60 -4.64 87.70 14.66 -5.02 87.59 15.63 2 0 1000.00 -999 ? >ILE~C 67 -0.83 84.80 20.54 -0.61 83.76 19.74 -0.72 84.28 20.14 3 0 1000.00 -999 ? >GLU~C 68 -2.38 87.35 24.64 -2.23 89.05 25.92 -2.31 88.20 25.28 2 0 1000.00 -999 ? >GLN~C 69 -8.79 84.04 21.26 -9.70 85.00 19.59 -9.25 84.52 20.43 2 0 1000.00 -999 ? >ALA~C 70 -5.60 81.07 21.55 -4.70 81.07 20.31 -5.15 81.07 20.93 2 0 1000.00 -999 ? >GLN~C 71 -0.77 80.99 25.22 0.25 80.17 23.52 -0.26 80.58 24.37 2 0 1000.00 -999 ? >LYS~C 72 -6.20 80.79 26.79 -10.68 82.40 29.19 -8.44 81.59 27.99 2 0 1000.00 -999 ? >ALA~C 73 -8.70 78.93 24.70 -9.10 79.25 23.25 -8.90 79.09 23.97 2 0 1000.00 -999 ? >MET?C 74 -6.13 76.14 24.73 -4.68 73.40 23.53 -5.40 74.77 24.13 2 0 1000.00 -999 ? >ALA~C 75 -5.76 76.19 28.54 -5.38 77.43 29.32 -5.57 76.81 28.93 2 0 1000.00 -999 ? >LEU~C 76 -10.57 76.76 28.70 -11.68 78.19 29.84 -11.12 77.47 29.27 3 0 1000.00 -999 ? >ALA~C 77 -9.43 72.81 26.79 -8.95 72.81 25.35 -9.19 72.81 26.07 2 0 1000.00 -999 ? >GLN~C 78 -4.33 70.93 29.77 -3.35 69.71 28.32 -3.84 70.32 29.05 2 0 1000.00 -999 ? >GLN~C 79 -10.10 73.51 33.73 -11.24 75.34 33.93 -10.67 74.42 33.83 2 0 1000.00 -999 ? >ASN~C 80 -11.98 69.76 28.93 -13.60 68.43 28.56 -12.79 69.10 28.75 2 0 1000.00 -999 ? >GLU~C 81 -11.39 65.06 33.31 -12.63 64.14 34.74 -12.01 64.60 34.03 2 0 1000.00 -999 ? >LYS~C 82 -12.23 64.21 27.66 -17.39 62.85 27.40 -14.81 63.53 27.53 2 0 1000.00 -999 ? >LEU~C 83 -10.40 68.22 25.72 -11.36 69.26 24.12 -10.88 68.74 24.92 3 0 1000.00 -999 ? >ALA~C 84 -7.06 66.13 27.78 -6.97 66.24 29.27 -7.01 66.19 28.52 2 0 1000.00 -999 ? >ARG~C 85 -9.31 59.19 27.57 -7.63 56.60 27.44 -8.47 57.89 27.50 2 0 1000.00 -999 ? >LEU~C 86 -8.53 63.75 23.02 -8.84 63.82 20.88 -8.68 63.78 21.95 3 0 1000.00 -999 ? >MET?C 87 -4.85 65.89 23.56 -5.84 69.85 24.57 -5.35 67.87 24.07 2 0 1000.00 -999 ? >ALA~C 88 -2.37 63.52 25.16 -2.46 63.05 26.55 -2.42 63.29 25.85 2 0 1000.00 -999 ? >LEU~C 89 -4.21 59.46 23.24 -4.70 57.87 24.61 -4.46 58.67 23.92 3 0 1000.00 -999 ? >GLU~C 90 -4.17 63.96 18.79 -2.56 64.70 17.66 -3.36 64.33 18.22 2 0 1000.00 -999 ? >GLN~C 91 1.75 65.96 21.62 2.46 67.23 23.17 2.11 66.60 22.40 2 0 1000.00 -999 ? >GLN~C 92 2.64 58.56 23.64 1.75 56.78 22.99 2.19 57.67 23.32 2 0 1000.00 -999 ? >MET?C 93 0.96 58.76 19.14 -0.60 56.03 17.63 0.18 57.39 18.39 2 0 1000.00 -999 ? >SER~C 94 2.70 61.41 17.08 2.66 63.51 18.24 2.68 62.46 17.66 2 0 1000.00 -999 ? >ILE~C 95 6.47 61.53 20.23 6.46 61.73 21.49 6.46 61.63 20.86 3 0 1000.00 -999 ? >THR~C 96 5.82 57.31 18.72 4.66 55.73 19.51 5.24 56.52 19.12 2 0 1000.00 -999 ? >ILE~C 97 4.19 58.18 14.30 3.21 58.28 13.37 3.70 58.23 13.83 3 0 1000.00 -999 ? >ALA~C 98 8.10 60.08 14.52 8.30 61.33 15.31 8.20 60.71 14.91 2 0 1000.00 -999 ? >GLU~C 99 10.50 57.91 18.79 10.62 56.83 20.59 10.56 57.37 19.69 2 0 1000.00 -999 ? >VAL~C 100 9.15 54.71 13.97 7.32 53.60 13.84 8.24 54.15 13.91 3 0 1000.00 -999 ? >GLN~C 101 9.12 59.09 11.08 7.43 60.23 10.39 8.27 59.66 10.74 2 0 1000.00 -999 ? >GLN~C 102 15.06 58.10 14.30 15.70 56.30 15.29 15.38 57.20 14.80 2 0 1000.00 -999 ? >ILE~C 103 13.32 52.68 13.59 13.14 51.91 14.59 13.23 52.30 14.09 3 0 1000.00 -999 ? >ALA~C 104 13.13 53.30 9.11 11.87 53.78 8.45 12.50 53.54 8.78 2 0 1000.00 -999 ? >MET?C 105 15.97 55.68 8.41 17.13 57.84 6.30 16.55 56.76 7.36 2 0 1000.00 -999 ? >LYS~C 106 18.72 53.70 10.18 19.77 51.83 15.52 19.24 52.76 12.85 2 0 1000.00 -999 ? >PRO~C 107 17.84 50.02 7.84 19.37 51.61 7.98 18.60 50.82 7.91 3 0 1000.00 -999 ? >LEU~C 108 19.36 55.02 4.42 19.57 56.20 2.62 19.46 55.61 3.52 3 0 1000.00 -999 ? >GLU~C 109 21.18 57.86 10.15 20.17 59.50 9.31 20.67 58.68 9.73 2 0 1000.00 -999 ? >GLU~C 110 23.13 52.04 10.78 21.88 50.34 11.01 22.51 51.19 10.90 2 0 1000.00 -999 ? >LEU~C 111 24.51 52.86 4.18 25.22 52.06 2.31 24.86 52.46 3.25 3 0 1000.00 -999 ? >HIS~C 112 23.65 58.45 4.34 22.47 58.88 2.66 23.06 58.67 3.50 3 0 1000.00 -999 ? >ARG~C 113 28.46 56.34 11.70 31.11 57.73 12.45 29.79 57.03 12.07 2 0 1000.00 -999 ? >SER~C 114 30.20 54.39 6.19 29.40 52.25 6.93 29.80 53.32 6.56 2 0 1000.00 -999 ? >PHE~C 115 28.34 56.81 1.85 26.43 55.34 0.41 27.39 56.08 1.13 3 0 1000.00 -999 ? >MET?C 116 32.71 58.69 5.69 31.02 61.49 5.69 31.86 60.09 5.69 2 0 1000.00 -999 ? >GLU~C 117 36.07 53.49 4.73 37.17 53.01 6.48 36.62 53.25 5.60 2 0 1000.00 -999 ? >GLY~C 118 37.54 56.84 2.78 37.65 56.54 3.51 37.59 56.69 3.14 1 0 1000.00 -999 ? >MET?D 1 33.61 88.40 3.68 36.58 91.09 5.20 35.10 89.75 4.44 2 0 1000.00 -999 ? >SER~D 2 32.16 90.54 0.90 34.02 91.82 0.08 33.09 91.18 0.49 2 0 1000.00 -999 ? >GLU~D 3 27.00 87.23 0.71 25.74 86.61 -0.87 26.37 86.92 -0.08 2 0 1000.00 -999 ? >PRO~D 4 26.64 91.57 -2.16 26.64 90.93 -0.03 26.64 91.25 -1.09 3 0 1000.00 -999 ? >LEU~D 5 22.89 87.90 0.50 21.87 88.27 -1.39 22.38 88.09 -0.44 3 0 1000.00 -999 ? >HIS~D 6 27.46 86.82 5.16 27.92 85.63 6.81 27.69 86.22 5.98 3 0 1000.00 -999 ? >ALA~D 7 26.10 91.56 5.32 26.82 92.62 4.54 26.46 92.09 4.93 2 0 1000.00 -999 ? >LEU~D 8 21.71 92.05 3.46 21.19 93.66 2.16 21.45 92.85 2.81 3 0 1000.00 -999 ? >ALA~D 9 21.62 89.36 6.98 22.05 87.93 6.75 21.84 88.65 6.87 2 0 1000.00 -999 ? >ARG~D 10 27.83 90.45 9.61 29.73 92.06 7.76 28.78 91.25 8.69 2 0 1000.00 -999 ? >GLN~D 11 22.83 95.89 8.07 22.50 97.43 9.50 22.66 96.66 8.79 2 0 1000.00 -999 ? >LEU~D 12 18.15 91.08 8.95 16.08 90.63 8.57 17.11 90.85 8.76 3 0 1000.00 -999 ? >GLU~D 13 21.31 88.73 14.34 22.88 87.35 14.38 22.10 88.04 14.36 2 0 1000.00 -999 ? >GLN~D 14 23.09 94.02 14.89 22.89 93.56 16.94 22.99 93.79 15.91 2 0 1000.00 -999 ? >ALA~D 15 17.42 95.09 13.44 16.93 95.18 12.02 17.18 95.13 12.73 2 0 1000.00 -999 ? >ILE~D 16 15.27 90.91 14.64 14.66 89.70 14.13 14.97 90.30 14.39 3 0 1000.00 -999 ? >ARG~D 17 20.87 91.20 19.21 21.84 88.45 18.27 21.35 89.83 18.74 2 0 1000.00 -999 ? >ALA~D 18 16.89 96.11 18.53 17.82 97.18 18.09 17.35 96.64 18.31 2 0 1000.00 -999 ? >SER~D 19 13.26 96.26 17.41 12.27 94.12 17.26 12.77 95.19 17.34 2 0 1000.00 -999 ? >GLU~D 20 8.19 98.16 20.44 7.65 99.98 21.37 7.92 99.07 20.91 2 0 1000.00 -999 ? >PRO~D 21 8.98 93.81 17.61 9.10 94.59 19.68 9.04 94.20 18.65 3 0 1000.00 -999 ? >PHE~D 22 14.20 90.91 20.19 15.77 88.67 20.85 14.99 89.79 20.52 3 0 1000.00 -999 ? >GLN~D 23 14.20 96.16 22.83 15.99 95.14 23.48 15.10 95.65 23.15 2 0 1000.00 -999 ? >GLN~D 24 7.12 94.80 24.71 7.24 96.47 23.40 7.18 95.64 24.05 2 0 1000.00 -999 ? >LEU~D 25 10.49 88.97 23.55 10.26 86.85 23.77 10.38 87.91 23.66 3 0 1000.00 -999 ? >LYS~D 26 13.31 90.09 26.46 18.79 91.06 24.88 16.05 90.57 25.67 2 0 1000.00 -999 ? >ARG~D 27 11.49 96.09 29.11 9.72 97.06 26.78 10.61 96.58 27.95 2 0 1000.00 -999 ? >ALA~D 28 9.06 89.37 29.63 8.15 88.77 28.62 8.61 89.07 29.12 2 0 1000.00 -999 ? >TYR~D 29 13.09 85.69 28.03 12.76 83.31 26.56 12.92 84.50 27.29 3 0 1000.00 -999 ? >GLU~D 30 14.74 91.38 33.47 16.43 90.30 34.12 15.58 90.84 33.79 2 0 1000.00 -999 ? >ASP~D 31 8.97 89.39 34.03 8.43 91.39 33.73 8.70 90.39 33.88 2 0 1000.00 -999 ? >VAL~D 32 10.34 85.49 34.93 9.56 83.87 33.72 9.95 84.68 34.33 3 0 1000.00 -999 ? >ARG~D 33 17.58 86.15 34.59 19.51 88.06 33.18 18.55 87.10 33.89 2 0 1000.00 -999 ? >ARG~D 34 12.57 90.96 38.71 14.40 93.40 38.25 13.48 92.18 38.48 2 0 1000.00 -999 ? >ASP~D 35 9.59 86.36 39.48 8.13 85.36 40.58 8.86 85.86 40.03 2 0 1000.00 -999 ? >GLU~D 36 12.84 81.35 43.64 12.40 79.45 42.76 12.62 80.40 43.20 2 0 1000.00 -999 ? >THR~D 37 8.62 80.78 41.17 6.84 81.93 41.70 7.73 81.35 41.44 2 0 1000.00 -999 ? >ALA~D 38 7.98 81.46 37.47 7.80 82.82 36.83 7.89 82.14 37.15 2 0 1000.00 -999 ? >TYR~D 39 14.12 80.82 37.23 16.57 79.71 36.55 15.34 80.27 36.89 3 0 1000.00 -999 ? >ARG~D 40 11.03 76.37 42.36 11.42 74.99 45.08 11.23 75.68 43.72 2 0 1000.00 -999 ? >MET?D 41 8.31 76.27 36.47 4.70 77.56 37.56 6.51 76.92 37.02 2 0 1000.00 -999 ? >PHE~D 42 11.40 79.18 31.97 12.60 79.36 29.44 12.00 79.27 30.71 3 0 1000.00 -999 ? >ALA~D 43 13.00 75.38 34.07 14.03 75.61 35.15 13.52 75.49 34.61 2 0 1000.00 -999 ? >ASN~D 44 9.64 72.32 35.85 9.00 70.34 36.30 9.32 71.33 36.07 2 0 1000.00 -999 ? >VAL~D 45 9.01 72.42 31.62 7.28 73.44 30.82 8.15 72.93 31.22 3 0 1000.00 -999 ? >ARG~D 46 15.82 75.03 29.87 17.30 76.84 31.90 16.56 75.94 30.89 2 0 1000.00 -999 ? >ASP~D 47 14.13 69.93 33.29 15.40 71.42 34.11 14.76 70.68 33.70 2 0 1000.00 -999 ? >ILE~D 48 9.37 68.45 31.40 8.88 67.40 32.26 9.13 67.92 31.83 3 0 1000.00 -999 ? >GLN~D 49 8.71 70.19 26.60 7.93 72.05 25.86 8.32 71.12 26.23 2 0 1000.00 -999 ? >LEU~D 50 15.52 69.21 28.15 17.66 68.79 28.12 16.59 69.00 28.13 3 0 1000.00 -999 ? >ARG~D 51 13.75 64.88 32.60 13.80 66.44 35.25 13.77 65.66 33.92 2 0 1000.00 -999 ? >LEU~D 52 10.23 64.65 26.05 8.39 64.03 27.02 9.31 64.34 26.53 3 0 1000.00 -999 ? >HIS~D 53 15.19 66.85 22.07 16.44 66.83 20.39 15.81 66.84 21.23 3 0 1000.00 -999 ? >GLU~D 54 18.64 63.40 26.33 19.71 65.17 25.80 19.18 64.28 26.07 2 0 1000.00 -999 ? >LYS~D 55 14.56 60.26 24.82 13.80 58.58 29.92 14.18 59.42 27.37 2 0 1000.00 -999 ? >GLN~D 56 11.21 61.35 19.67 9.81 62.84 19.12 10.51 62.09 19.40 2 0 1000.00 -999 ? >MET?D 57 16.10 61.54 19.81 16.66 63.37 17.27 16.38 62.45 18.54 2 0 1000.00 -999 ? >ARG~D 58 18.85 59.97 24.69 17.69 59.58 27.51 18.27 59.78 26.10 2 0 1000.00 -999 ? >GLY~D 59 14.73 56.46 20.16 14.84 56.55 20.93 14.78 56.50 20.55 1 0 1000.00 -999 ? >ALA~D 60 13.44 55.31 23.58 14.14 55.69 24.88 13.79 55.50 24.23 2 0 1000.00 -999 ? >ALA~D 61 9.92 54.53 24.74 9.50 53.23 25.42 9.71 53.88 25.08 2 0 1000.00 -999 ? >ILE~D 62 7.94 58.64 25.09 8.55 60.05 25.09 8.24 59.34 25.09 3 0 1000.00 -999 ? >LEU~D 63 4.71 55.08 28.95 5.90 55.35 30.76 5.30 55.22 29.86 3 0 1000.00 -999 ? >PRO~D 64 0.52 56.92 28.67 2.37 58.12 28.47 1.45 57.52 28.57 3 0 1000.00 -999 ? >ASP~D 65 4.08 57.38 32.93 2.78 55.72 33.11 3.43 56.55 33.02 2 0 1000.00 -999 ? >GLU~D 66 7.76 59.84 30.83 9.37 59.05 29.75 8.57 59.44 30.29 2 0 1000.00 -999 ? >ILE~D 67 3.55 62.48 26.48 2.92 62.63 25.84 3.23 62.55 26.16 3 0 1000.00 -999 ? >GLU~D 68 -0.72 61.52 31.06 -2.15 63.07 30.90 -1.44 62.30 30.98 2 0 1000.00 -999 ? >GLN~D 69 5.05 64.43 33.55 6.47 63.86 34.98 5.76 64.14 34.26 2 0 1000.00 -999 ? >ALA~D 70 4.75 67.21 30.73 5.49 66.63 29.53 5.12 66.92 30.13 2 0 1000.00 -999 ? >GLN~D 71 0.82 66.86 27.33 -0.65 66.77 25.78 0.09 66.82 26.56 2 0 1000.00 -999 ? >LYS~D 72 0.41 69.22 33.03 0.95 65.24 37.35 0.68 67.23 35.19 2 0 1000.00 -999 ? >ALA~D 73 3.78 70.87 33.61 5.09 70.28 33.09 4.43 70.58 33.35 2 0 1000.00 -999 ? >MET?D 74 2.86 73.20 30.81 4.16 74.64 27.96 3.51 73.92 29.38 2 0 1000.00 -999 ? >ALA~D 75 -0.51 73.61 32.43 -1.36 72.46 32.95 -0.94 73.03 32.69 2 0 1000.00 -999 ? >LEU~D 76 0.20 74.65 37.13 -1.72 74.05 38.00 -0.76 74.35 37.57 3 0 1000.00 -999 ? >ALA~D 77 2.75 77.25 33.76 3.75 76.47 32.97 3.25 76.86 33.36 2 0 1000.00 -999 ? >GLN~D 78 -1.59 78.17 29.46 -0.54 78.66 27.68 -1.07 78.41 28.57 2 0 1000.00 -999 ? >GLN~D 79 -3.20 78.57 35.36 -4.39 80.19 34.58 -3.80 79.38 34.97 2 0 1000.00 -999 ? >ASN~D 80 2.92 81.31 36.24 4.28 82.81 36.92 3.60 82.06 36.58 2 0 1000.00 -999 ? >GLU~D 81 -1.13 86.80 35.22 -1.55 88.88 35.13 -1.34 87.84 35.18 2 0 1000.00 -999 ? >LYS~D 82 4.53 86.11 34.22 7.43 89.28 37.78 5.98 87.70 36.00 2 0 1000.00 -999 ? >LEU~D 83 5.46 81.50 33.20 6.96 80.00 32.72 6.21 80.75 32.96 3 0 1000.00 -999 ? >ALA~D 84 2.19 83.04 30.38 0.73 83.28 30.84 1.46 83.16 30.61 2 0 1000.00 -999 ? >ARG~D 85 1.67 89.14 28.80 2.09 91.45 26.79 1.88 90.29 27.79 2 0 1000.00 -999 ? >LEU~D 86 7.57 84.47 28.99 9.56 83.64 28.60 8.56 84.06 28.79 3 0 1000.00 -999 ? >MET?D 87 5.12 82.17 26.29 4.61 78.93 28.94 4.87 80.55 27.62 2 0 1000.00 -999 ? >ALA~D 88 2.65 84.45 24.56 1.69 85.41 25.25 2.17 84.93 24.90 2 0 1000.00 -999 ? >LEU~D 89 5.95 87.97 24.35 5.36 89.99 24.74 5.65 88.98 24.55 3 0 1000.00 -999 ? >GLU~D 90 8.60 81.93 22.76 10.65 81.99 23.09 9.62 81.96 22.92 2 0 1000.00 -999 ? >GLN~D 91 3.41 81.27 19.17 1.92 79.85 19.70 2.66 80.56 19.44 2 0 1000.00 -999 ? >GLN~D 92 3.36 88.57 18.72 2.20 89.81 20.09 2.78 89.19 19.40 2 0 1000.00 -999 ? >MET?D 93 8.02 86.47 17.81 10.35 88.98 17.65 9.18 87.73 17.73 2 0 1000.00 -999 ? >SER~D 94 8.49 82.96 16.56 8.23 80.57 16.35 8.36 81.77 16.45 2 0 1000.00 -999 ? >ILE~D 95 4.16 83.70 14.54 3.84 82.91 14.55 4.00 83.30 14.54 3 0 1000.00 -999 ? >THR~D 96 6.64 87.17 13.24 6.60 89.09 14.21 6.62 88.13 13.72 2 0 1000.00 -999 ? >ILE~D 97 11.44 85.86 13.11 12.17 85.22 13.52 11.81 85.54 13.31 3 0 1000.00 -999 ? >ALA~D 98 8.83 83.09 10.50 7.86 82.08 11.07 8.34 82.58 10.78 2 0 1000.00 -999 ? >GLU~D 99 4.68 85.69 9.48 3.03 86.94 9.93 3.86 86.31 9.71 2 0 1000.00 -999 ? >VAL~D 100 9.99 87.52 7.72 10.98 88.85 9.04 10.49 88.19 8.38 3 0 1000.00 -999 ? >GLN~D 101 12.65 83.22 8.67 12.94 81.34 9.62 12.80 82.28 9.14 2 0 1000.00 -999 ? >GLN~D 102 6.98 82.55 3.91 8.15 80.88 4.59 7.57 81.71 4.25 2 0 1000.00 -999 ? >ILE~D 103 9.13 88.73 3.31 8.43 89.84 3.66 8.78 89.28 3.49 3 0 1000.00 -999 ? >ALA~D 104 13.00 86.98 2.02 14.02 86.57 3.06 13.51 86.77 2.54 2 0 1000.00 -999 ? >MET?D 105 12.24 83.91 -0.06 13.59 81.11 -0.80 12.92 82.51 -0.43 2 0 1000.00 -999 ? >LYS~D 106 9.90 85.98 -2.31 4.68 86.41 -0.58 7.29 86.20 -1.44 2 0 1000.00 -999 ? >PRO~D 107 13.15 88.61 -3.60 12.01 86.94 -4.48 12.58 87.78 -4.04 3 0 1000.00 -999 ? >LEU~D 108 14.53 82.68 -4.82 16.06 81.25 -5.35 15.30 81.97 -5.08 3 0 1000.00 -999 ? >GLU~D 109 9.88 81.47 -3.11 8.49 80.91 -1.61 9.18 81.19 -2.36 2 0 1000.00 -999 ? >GLU~D 110 8.31 86.70 -6.65 8.42 88.80 -6.46 8.37 87.75 -6.55 2 0 1000.00 -999 ? >LEU~D 111 13.19 83.91 -10.00 14.55 83.86 -11.64 13.87 83.88 -10.82 3 0 1000.00 -999 ? >HIS~D 112 12.19 78.69 -7.94 13.89 77.90 -6.99 13.04 78.30 -7.46 3 0 1000.00 -999 ? >ARG~D 113 4.78 81.45 -9.27 5.14 84.01 -7.56 4.96 82.73 -8.41 2 0 1000.00 -999 ? >SER~D 114 8.95 82.13 -14.20 9.57 84.37 -13.70 9.26 83.25 -13.95 2 0 1000.00 -999 ? >PHE~D 115 13.42 79.13 -13.05 15.89 80.37 -12.35 14.66 79.75 -12.70 3 0 1000.00 -999 ? >MET?D 116 8.21 77.04 -15.36 8.27 74.80 -12.79 8.24 75.92 -14.07 2 0 1000.00 -999 ?