REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-OCT-06 2IKB COMPND HYPOTHETICAL PROTEIN NMB1012; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; SOURCE 3 ORGANISM_TAXID: 122586; SOURCE 4 STRAIN: MC58; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PDM68 AUTHOR R.ZHANG,H.LI,M.BARGASSA,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 48 8 HET MSE A 51 8 HET MSE A 73 8 HET MSE A 96 8 HET MSE B 48 8 HET MSE B 51 8 HET MSE B 73 8 HET MSE B 96 8 HET MSE C 1 8 HET MSE C 48 8 HET MSE C 51 8 HET MSE C 73 8 HET MSE C 96 8 HET MSE D 48 8 HET MSE D 51 8 HET MSE D 73 8 HET MSE D 96 8 >MET?A 1 35.06 18.56 111.60 34.17 20.98 114.89 34.62 19.77 113.25 2 0 1000.00 -999 ? >SER.A 2 31.34 19.30 111.24 29.01 19.67 111.78 30.18 19.49 111.51 2 0 1000.00 -999 ? >ASP.A 3 33.30 23.75 111.03 32.22 24.49 112.69 32.76 24.12 111.86 2 0 1000.00 -999 ? >LYS.A 4 34.99 21.37 107.70 39.95 18.51 107.67 37.47 19.94 107.68 2 0 1000.00 -999 ? >PHE.A 5 30.51 17.41 105.96 28.56 16.42 104.25 29.54 16.92 105.11 3 0 1000.00 -999 ? >ASN.A 6 28.98 22.50 107.27 27.73 21.12 108.34 28.36 21.81 107.80 2 0 1000.00 -999 ? >GLN.A 7 34.49 25.31 104.10 36.47 25.79 104.78 35.48 25.55 104.44 2 0 1000.00 -999 ? >PHE.A 8 33.72 19.25 101.07 33.89 17.56 98.88 33.81 18.40 99.97 3 0 1000.00 -999 ? >ILE.A 9 28.62 19.57 101.89 28.12 19.09 101.38 28.37 19.33 101.63 3 0 1000.00 -999 ? >ASN.A 10 27.97 24.91 101.61 26.29 24.11 102.68 27.13 24.51 102.15 2 0 1000.00 -999 ? >ARG.A 11 34.56 25.58 99.78 36.66 27.17 101.36 35.61 26.38 100.57 2 0 1000.00 -999 ? >VAL.A 12 30.46 21.50 95.86 31.71 19.93 96.80 31.08 20.71 96.33 3 0 1000.00 -999 ? >LEU.A 13 26.24 20.18 97.35 24.47 18.86 97.28 25.36 19.52 97.31 3 0 1000.00 -999 ? >SER.A 14 24.19 23.21 94.35 22.81 24.01 92.60 23.50 23.61 93.48 2 0 1000.00 -999 ? >HIS.A 15 22.09 26.23 97.73 23.72 26.47 99.02 22.91 26.35 98.37 3 0 1000.00 -999 ? >GLU.A 16 17.63 23.99 91.07 17.57 22.26 89.86 17.60 23.12 90.46 2 0 1000.00 -999 ? >GLY.A 17 18.64 19.61 92.93 18.73 19.99 92.30 18.69 19.80 92.61 1 0 1000.00 -999 ? >GLY.A 18 19.11 19.01 89.20 18.65 18.61 89.77 18.88 18.81 89.49 1 0 1000.00 -999 ? >TYR.A 19 14.26 15.10 89.53 12.86 12.70 89.39 13.56 13.90 89.46 3 0 1000.00 -999 ? >ALA.A 20 16.92 13.64 86.49 18.34 13.61 86.00 17.63 13.62 86.24 2 0 1000.00 -999 ? >ASN.A 21 13.64 10.63 86.49 12.74 8.79 87.14 13.19 9.71 86.82 2 0 1000.00 -999 ? >HIS.A 22 16.25 7.50 80.50 15.97 6.98 78.48 16.11 7.24 79.49 3 0 1000.00 -999 ? >PRO.A 23 11.43 7.02 80.54 12.84 6.15 82.05 12.13 6.58 81.30 3 0 1000.00 -999 ? >LYS.A 24 15.00 2.88 81.29 10.87 1.62 78.28 12.93 2.25 79.78 2 0 1000.00 -999 ? >ASP~A 25 18.43 4.49 83.96 20.17 4.15 85.11 19.30 4.32 84.53 2 0 1000.00 -999 ? >PRO~A 26 14.77 1.21 86.96 15.57 3.28 86.94 15.17 2.25 86.95 3 0 1000.00 -999 ? >GLY~A 27 18.46 3.06 89.72 18.36 3.62 89.14 18.41 3.34 89.43 1 0 1000.00 -999 ? >GLY~A 28 20.00 6.12 88.10 19.24 6.11 88.35 19.62 6.12 88.23 1 0 1000.00 -999 ? >GLU.A 29 14.85 9.15 90.17 13.14 8.54 91.21 13.99 8.84 90.69 2 0 1000.00 -999 ? >THR^A 30 18.95 11.37 90.60 20.99 11.49 89.85 19.97 11.43 90.22 2 0 1000.00 -999 ? >ASN^A 31 16.99 14.27 93.76 16.07 16.19 94.09 16.53 15.23 93.93 2 0 1000.00 -999 ? >TRP.A 32 18.23 16.49 96.80 18.33 20.38 96.56 18.28 18.43 96.68 3 0 1000.00 -999 ? >GLY.A 33 23.59 14.49 92.54 23.06 14.17 93.02 23.33 14.33 92.78 1 0 1000.00 -999 ? >ILE^A 34 22.12 11.35 95.82 22.36 11.26 97.24 22.24 11.31 96.53 3 0 1000.00 -999 ? >THR^A 35 21.37 8.30 92.36 23.06 7.28 91.40 22.21 7.79 91.88 2 0 1000.00 -999 ? >LYS~A 36 18.72 5.97 93.77 13.56 4.90 95.14 16.14 5.43 94.45 2 0 1000.00 -999 ? >ARG~A 37 22.70 1.80 90.72 22.11 3.13 88.05 22.40 2.47 89.39 2 0 1000.00 -999 ? >THR~A 38 23.52 5.45 96.15 25.13 6.88 95.79 24.33 6.16 95.97 2 0 1000.00 -999 ? >ALA~A 39 20.54 6.50 98.18 19.21 7.16 97.65 19.87 6.83 97.92 2 0 1000.00 -999 ? >GLN~A 40 17.46 2.51 97.60 16.26 1.25 96.37 16.86 1.88 96.98 2 0 1000.00 -999 ? >ALA~A 41 23.15 1.82 99.68 24.36 1.92 98.75 23.75 1.87 99.21 2 0 1000.00 -999 ? >ASN~A 42 23.68 5.85 101.87 25.66 5.43 101.27 24.67 5.64 101.57 2 0 1000.00 -999 ? >GLY.A 43 19.66 3.98 103.98 19.64 4.39 103.36 19.65 4.19 103.67 1 0 1000.00 -999 ? >TYR.A 44 16.77 8.42 100.86 14.64 10.09 100.19 15.71 9.25 100.53 3 0 1000.00 -999 ? >ASN.A 45 14.35 2.68 101.25 16.15 1.60 101.73 15.25 2.14 101.49 2 0 1000.00 -999 ? >GLY.A 46 12.07 6.79 99.90 12.66 6.66 99.42 12.36 6.73 99.66 1 0 1000.00 -999 ? >SER~A 47 11.10 8.95 96.93 9.85 10.86 96.07 10.47 9.91 96.50 2 0 1000.00 -999 ? >MET?A 48 14.10 10.59 95.20 16.72 8.67 95.55 15.41 9.63 95.37 2 0 1000.00 -999 ? >ARG~A 49 10.91 14.96 91.59 10.08 17.51 90.18 10.50 16.23 90.88 2 0 1000.00 -999 ? >ALA~A 50 10.89 14.01 98.03 10.12 12.95 98.81 10.50 13.48 98.42 2 0 1000.00 -999 ? >MET?A 51 14.56 14.11 99.14 18.54 12.85 98.35 16.55 13.48 98.74 2 0 1000.00 -999 ? >THR~A 52 15.47 17.46 100.74 14.69 17.46 102.80 15.08 17.46 101.77 2 0 1000.00 -999 ? >ARG~A 53 20.87 22.16 99.17 23.61 23.09 100.23 22.24 22.62 99.70 2 0 1000.00 -999 ? >GLU~A 54 18.34 20.28 105.39 17.50 21.43 103.72 17.92 20.85 104.56 2 0 1000.00 -999 ? >GLN~A 55 16.43 14.02 104.13 14.49 13.38 103.56 15.46 13.70 103.84 2 0 1000.00 -999 ? >ALA~A 56 21.21 14.73 100.58 21.14 15.60 99.33 21.18 15.17 99.96 2 0 1000.00 -999 ? >ILE~A 57 23.81 17.68 103.48 24.24 18.99 103.75 24.02 18.33 103.62 3 0 1000.00 -999 ? >SER~A 58 23.36 13.57 105.37 21.89 14.30 107.05 22.63 13.93 106.21 2 0 1000.00 -999 ? >ILE~A 59 22.96 10.67 101.49 22.08 9.87 100.73 22.52 10.27 101.11 3 0 1000.00 -999 ? >TYR~A 60 26.73 14.15 99.35 25.85 14.38 96.70 26.29 14.27 98.02 3 0 1000.00 -999 ? >ARG~A 61 28.09 14.26 108.46 29.72 16.42 110.01 28.91 15.34 109.24 2 0 1000.00 -999 ? >LYS~A 62 28.14 9.04 105.24 26.50 4.26 104.24 27.32 6.65 104.74 2 0 1000.00 -999 ? >ALA~A 63 28.67 7.91 101.69 27.60 8.01 100.61 28.13 7.96 101.15 2 0 1000.00 -999 ? >PHE~A 64 32.41 12.15 99.36 34.69 13.39 98.39 33.55 12.77 98.88 3 0 1000.00 -999 ? >TRP~A 65 33.42 14.32 106.49 35.40 16.95 104.35 34.41 15.64 105.42 3 0 1000.00 -999 ? >GLU~A 66 31.52 10.35 108.18 29.70 10.19 109.20 30.61 10.27 108.69 2 0 1000.00 -999 ? >ARG~A 67 31.90 4.63 100.97 31.63 2.39 98.81 31.77 3.51 99.89 2 0 1000.00 -999 ? >TYR~A 68 35.66 7.35 100.02 34.21 5.68 98.35 34.93 6.52 99.19 3 0 1000.00 -999 ? >ARG~A 69 38.00 8.83 108.10 37.25 6.59 110.11 37.63 7.71 109.10 2 0 1000.00 -999 ? >ALA~A 70 37.83 12.91 102.92 36.70 13.33 101.94 37.27 13.12 102.43 2 0 1000.00 -999 ? >ASP~A 71 37.88 15.04 107.31 38.32 13.18 108.21 38.10 14.11 107.76 2 0 1000.00 -999 ? >GLN~A 72 41.75 11.97 107.71 42.19 10.02 108.50 41.97 11.00 108.10 2 0 1000.00 -999 ? >MET?A 73 42.62 14.64 102.20 40.11 12.29 99.68 41.36 13.46 100.94 2 0 1000.00 -999 ? >PRO~A 74 45.98 16.59 100.11 43.97 17.12 100.99 44.98 16.85 100.55 3 0 1000.00 -999 ? >GLU~A 75 41.05 22.04 101.60 40.60 24.08 102.01 40.82 23.06 101.80 2 0 1000.00 -999 ? >ALA~A 76 41.76 20.08 96.08 42.94 20.66 95.33 42.35 20.37 95.71 2 0 1000.00 -999 ? >VAL~A 77 41.96 16.28 96.24 43.48 14.81 96.68 42.72 15.55 96.46 3 0 1000.00 -999 ? >ALA~A 78 38.65 16.03 98.14 38.31 16.65 99.55 38.48 16.34 98.84 2 0 1000.00 -999 ? >PHE~A 79 36.88 20.80 94.56 35.47 22.46 92.82 36.17 21.63 93.69 3 0 1000.00 -999 ? >GLN~A 80 39.92 18.09 91.49 41.74 18.15 90.41 40.83 18.12 90.95 2 0 1000.00 -999 ? >PHE~A 81 37.67 11.36 95.85 36.85 8.85 96.78 37.26 10.11 96.32 3 0 1000.00 -999 ? >PHE~A 82 32.00 15.80 95.97 29.27 16.20 96.27 30.63 16.00 96.12 3 0 1000.00 -999 ? >ASP~A 83 34.06 16.45 90.59 33.08 16.89 88.77 33.57 16.67 89.68 2 0 1000.00 -999 ? >ALA~A 84 34.57 12.06 90.19 35.99 11.53 90.36 35.28 11.80 90.28 2 0 1000.00 -999 ? >CYH~A 85 32.35 10.16 92.61 33.65 9.57 95.04 33.00 9.86 93.82 2 0 1000.00 -999 ? >VAL~A 86 29.21 12.04 91.52 28.16 13.84 92.24 28.69 12.94 91.88 3 0 1000.00 -999 ? >ASN~A 87 30.90 12.72 87.13 30.06 14.73 87.27 30.48 13.72 87.20 2 0 1000.00 -999 ? >HIS~A 88 33.75 9.45 86.55 34.61 11.15 85.69 34.18 10.30 86.12 3 0 1000.00 -999 ? >GLY~A 89 30.63 6.30 90.39 31.24 6.84 90.49 30.93 6.57 90.44 1 0 1000.00 -999 ? >TYR~A 90 30.26 7.18 95.60 28.72 9.37 96.36 29.49 8.28 95.98 3 0 1000.00 -999 ? >GLY~A 91 33.67 2.72 93.62 33.67 3.40 93.09 33.67 3.06 93.36 1 0 1000.00 -999 ? >ASN~A 92 34.27 4.14 89.01 33.19 2.55 88.07 33.73 3.34 88.54 2 0 1000.00 -999 ? >ALA~A 93 36.39 7.06 91.50 35.57 8.28 91.94 35.98 7.67 91.72 2 0 1000.00 -999 ? >ALA~A 94 37.79 5.52 94.69 37.05 4.72 95.77 37.42 5.12 95.23 2 0 1000.00 -999 ? >ARG~A 95 37.89 -0.26 92.05 35.75 -1.17 94.11 36.82 -0.72 93.08 2 0 1000.00 -999 ? >MET?A 96 41.01 5.80 90.36 38.28 7.81 87.75 39.64 6.80 89.06 2 0 1000.00 -999 ? >LEU~A 97 41.34 8.35 94.48 42.01 10.11 95.70 41.68 9.23 95.09 3 0 1000.00 -999 ? >GLN~A 98 42.48 3.57 96.50 41.56 1.75 97.07 42.02 2.66 96.79 2 0 1000.00 -999 ? >ARG~A 99 44.21 1.60 88.76 41.15 2.11 88.41 42.68 1.86 88.58 2 0 1000.00 -999 ? >ALA~A 100 46.89 7.49 91.38 45.90 8.70 91.27 46.39 8.10 91.32 2 0 1000.00 -999 ? >ALA~A 101 48.22 7.22 94.90 47.26 7.27 96.04 47.74 7.25 95.47 2 0 1000.00 -999 ? >GLY~A 102 50.12 3.94 94.14 49.48 4.01 94.66 49.80 3.97 94.40 1 0 1000.00 -999 ? >VAL~A 103 47.98 1.79 96.47 47.27 3.25 97.95 47.63 2.52 97.21 3 0 1000.00 -999 ? >PRO~A 104 47.53 -2.49 97.14 46.45 -0.90 95.97 46.99 -1.69 96.55 3 0 1000.00 -999 ? >ASP~A 105 42.62 -0.14 92.57 42.74 -1.79 91.25 42.68 -0.96 91.91 2 0 1000.00 -999 ? >ASP~A 106 40.69 -3.09 97.58 41.30 -1.82 99.20 40.99 -2.46 98.39 2 0 1000.00 -999 ? >GLY~A 107 37.87 0.64 96.70 38.40 0.46 97.29 38.13 0.55 96.99 1 0 1000.00 -999 ? >VAL~A 108 38.49 0.96 100.47 37.96 -0.66 101.86 38.22 0.15 101.17 3 0 1000.00 -999 ? >ILE~A 109 39.79 5.55 100.83 40.10 6.67 99.91 39.94 6.11 100.37 3 0 1000.00 -999 ? >GLY~A 110 41.67 3.47 104.81 42.22 3.77 104.21 41.94 3.62 104.51 1 0 1000.00 -999 ? >ALA~A 111 44.92 4.16 106.58 45.43 3.51 107.88 45.18 3.84 107.23 2 0 1000.00 -999 ? >VAL~A 112 47.29 2.91 103.86 48.07 0.93 103.26 47.68 1.92 103.56 3 0 1000.00 -999 ? >SER~A 113 45.42 4.85 101.15 43.83 3.30 100.09 44.62 4.07 100.62 2 0 1000.00 -999 ? >LEU~A 114 44.45 8.32 104.43 42.28 8.65 104.57 43.37 8.48 104.50 3 0 1000.00 -999 ? >LYS~A 115 48.94 7.87 104.07 52.39 9.53 107.67 50.66 8.70 105.87 2 0 1000.00 -999 ? >ALA~A 116 49.81 7.57 100.35 49.49 6.37 99.41 49.65 6.97 99.88 2 0 1000.00 -999 ? >ILE~A 117 45.90 10.41 99.72 44.54 10.46 99.44 45.22 10.44 99.58 3 0 1000.00 -999 ? >ASN~A 118 48.67 12.70 103.39 46.68 13.39 103.59 47.67 13.05 103.49 2 0 1000.00 -999 ? >SER~A 119 52.75 11.73 101.41 52.99 9.40 100.98 52.87 10.56 101.19 2 0 1000.00 -999 ? >LEU~A 120 51.92 11.32 96.60 52.18 9.37 95.81 52.05 10.34 96.21 3 0 1000.00 -999 ? >PRO~A 121 55.23 15.01 95.47 53.24 14.92 96.44 54.23 14.96 95.95 3 0 1000.00 -999 ? >GLU~A 122 47.40 18.19 96.05 46.48 19.92 96.91 46.94 19.06 96.48 2 0 1000.00 -999 ? >ASN~A 123 51.31 19.00 91.69 53.41 18.55 92.09 52.36 18.77 91.89 2 0 1000.00 -999 ? >ASP~A 124 52.81 13.90 91.83 54.63 14.78 91.20 53.72 14.34 91.52 2 0 1000.00 -999 ? >LEU~A 125 48.10 12.93 94.16 46.84 11.58 95.27 47.47 12.26 94.71 3 0 1000.00 -999 ? >LEU~A 126 45.98 16.57 91.24 44.73 17.38 92.73 45.35 16.97 91.99 3 0 1000.00 -999 ? >LEU~A 127 49.60 14.60 87.40 50.79 15.00 85.60 50.19 14.80 86.50 3 0 1000.00 -999 ? >ARG~A 128 50.39 8.45 89.32 50.43 5.36 89.66 50.41 6.91 89.49 2 0 1000.00 -999 ? >PHE~A 129 42.07 11.65 90.72 39.46 11.38 91.33 40.77 11.52 91.03 3 0 1000.00 -999 ? >ASN~A 130 43.35 14.71 85.98 42.32 15.99 87.28 42.83 15.35 86.63 2 0 1000.00 -999 ? >ALA~A 131 44.67 10.83 83.83 46.09 10.37 83.85 45.38 10.60 83.84 2 0 1000.00 -999 ? >GLU~A 132 43.72 6.94 87.28 43.76 4.85 86.64 43.74 5.90 86.96 2 0 1000.00 -999 ? >ARG~A 133 38.50 12.90 87.34 36.02 14.73 87.51 37.26 13.81 87.43 2 0 1000.00 -999 ? >LEU~A 134 41.93 11.20 80.50 42.00 13.29 79.97 41.97 12.24 80.24 3 0 1000.00 -999 ? >VAL~A 135 40.88 6.71 80.82 42.08 5.10 81.68 41.48 5.91 81.25 3 0 1000.00 -999 ? >PHE~A 136 35.22 6.82 83.46 32.60 6.24 83.94 33.91 6.53 83.70 3 0 1000.00 -999 ? >TYR~A 137 36.37 11.30 77.86 35.02 12.52 75.74 35.70 11.91 76.80 3 0 1000.00 -999 ? >THR~A 138 38.06 7.17 76.50 40.24 7.06 76.82 39.15 7.11 76.66 2 0 1000.00 -999 ? >LYS~A 139 36.04 4.08 77.51 40.08 1.02 81.41 38.06 2.55 79.46 2 0 1000.00 -999 ? >LEU~A 140 32.45 5.21 79.87 31.64 3.30 80.47 32.04 4.26 80.17 3 0 1000.00 -999 ? >GLY~A 141 32.62 9.41 77.72 32.41 8.86 77.16 32.51 9.13 77.44 1 0 1000.00 -999 ? >THR~A 142 30.27 11.24 75.36 28.42 11.08 76.50 29.34 11.16 75.93 2 0 1000.00 -999 ? >PHE~A 143 31.80 13.68 71.34 34.30 12.60 70.73 33.05 13.14 71.04 3 0 1000.00 -999 ? >THR~A 144 27.15 15.74 74.86 26.36 14.15 76.10 26.75 14.94 75.48 2 0 1000.00 -999 ? >SER~A 145 27.42 19.12 76.61 25.25 19.71 77.54 26.33 19.42 77.07 2 0 1000.00 -999 ? >PHE~A 146 27.37 15.24 81.50 28.33 13.92 83.78 27.85 14.58 82.64 3 0 1000.00 -999 ? >GLY~A 147 30.67 14.93 78.52 30.60 15.75 78.43 30.64 15.34 78.48 1 0 1000.00 -999 ? >LYS~A 148 32.51 17.84 76.89 31.37 19.85 71.18 31.94 18.85 74.03 2 0 1000.00 -999 ? >GLY~A 149 32.05 19.88 80.05 32.41 19.15 79.98 32.23 19.51 80.02 1 0 1000.00 -999 ? >TRP~A 150 31.75 14.35 82.04 34.91 12.07 82.03 33.33 13.21 82.04 3 0 1000.00 -999 ? >VAL~A 151 36.43 16.32 80.10 36.80 15.50 78.08 36.61 15.91 79.09 3 0 1000.00 -999 ? >ARG~A 152 35.69 23.29 78.35 33.21 22.51 76.60 34.45 22.90 77.47 2 0 1000.00 -999 ? >ARG~A 153 35.60 20.77 86.61 33.07 19.21 85.71 34.33 19.99 86.16 2 0 1000.00 -999 ? >VAL~A 154 39.71 17.38 83.68 39.29 15.23 83.82 39.50 16.31 83.75 3 0 1000.00 -999 ? >ALA~A 155 42.00 18.66 80.93 41.61 18.96 79.51 41.81 18.81 80.22 2 0 1000.00 -999 ? >GLN~A 156 41.64 24.41 83.49 43.02 25.41 82.19 42.33 24.91 82.84 2 0 1000.00 -999 ? >ASN~A 157 42.08 19.10 86.65 40.15 19.64 87.36 41.11 19.37 87.00 2 0 1000.00 -999 ? >LEU~A 158 45.77 17.61 82.98 45.72 15.44 82.96 45.74 16.53 82.97 3 0 1000.00 -999 ? >ILE~A 159 46.52 22.99 82.36 46.42 23.92 81.18 46.47 23.46 81.77 3 0 1000.00 -999 ? >HIS~A 160 44.98 24.28 87.09 43.60 25.75 86.49 44.29 25.02 86.79 3 0 1000.00 -999 ? >ALA~A 161 48.58 19.71 88.17 47.85 18.41 88.13 48.21 19.06 88.15 2 0 1000.00 -999 ? >SER~A 162 51.53 19.96 85.77 50.82 20.51 83.55 51.17 20.24 84.66 2 0 1000.00 -999 ? >ALA~A 163 52.28 23.64 86.58 51.46 24.60 87.42 51.87 24.12 87.00 2 0 1000.00 -999 ? >ASP~B 3 38.05 21.94 177.44 38.41 24.04 177.76 38.23 22.99 177.60 2 0 1000.00 -999 ? >LYS~B 4 40.31 21.14 173.71 45.80 18.59 171.95 43.05 19.86 172.83 2 0 1000.00 -999 ? >PHE~B 5 35.86 17.09 172.23 33.65 16.19 170.78 34.75 16.64 171.51 3 0 1000.00 -999 ? >ASN~B 6 34.29 22.06 173.91 33.18 20.64 175.05 33.74 21.35 174.48 2 0 1000.00 -999 ? >GLN~B 7 38.23 25.38 172.56 40.10 25.76 173.51 39.17 25.57 173.03 2 0 1000.00 -999 ? >PHE~B 8 38.70 19.31 167.13 38.79 17.70 164.89 38.75 18.50 166.01 3 0 1000.00 -999 ? >ILE~B 9 33.51 19.34 168.50 32.96 18.80 168.10 33.23 19.07 168.30 3 0 1000.00 -999 ? >ASN~B 10 32.60 24.73 168.62 30.90 23.96 169.68 31.75 24.35 169.15 2 0 1000.00 -999 ? >ARG~B 11 38.62 25.60 166.10 41.50 25.65 165.12 40.06 25.62 165.61 2 0 1000.00 -999 ? >VAL~B 12 34.62 21.45 162.41 35.91 19.88 163.18 35.27 20.67 162.80 3 0 1000.00 -999 ? >LEU~B 13 30.49 20.13 164.43 28.88 18.64 164.54 29.68 19.38 164.48 3 0 1000.00 -999 ? >SER~B 14 28.30 23.24 161.61 26.67 23.98 160.03 27.48 23.61 160.82 2 0 1000.00 -999 ? >HIS~B 15 26.06 26.16 165.16 27.61 26.56 166.52 26.83 26.36 165.84 3 0 1000.00 -999 ? >GLU~B 16 22.19 23.45 158.31 20.31 24.40 158.71 21.25 23.93 158.51 2 0 1000.00 -999 ? >GLY~B 17 22.74 19.42 160.77 22.77 19.80 160.08 22.76 19.61 160.43 1 0 1000.00 -999 ? >GLY~B 18 22.65 18.74 157.04 22.28 18.34 157.63 22.46 18.54 157.33 1 0 1000.00 -999 ? >TYR~B 19 18.12 14.45 157.66 16.88 12.01 157.09 17.50 13.23 157.37 3 0 1000.00 -999 ? >ALA~B 20 20.40 13.47 154.35 21.64 13.67 153.54 21.02 13.57 153.95 2 0 1000.00 -999 ? >ASN~B 21 17.30 10.06 153.57 16.63 8.08 153.39 16.97 9.07 153.48 2 0 1000.00 -999 ? >HIS~B 22 21.38 7.42 148.67 21.45 7.21 146.58 21.41 7.32 147.63 3 0 1000.00 -999 ? >PRO~B 23 16.14 7.04 148.43 17.55 5.92 149.78 16.84 6.48 149.10 3 0 1000.00 -999 ? >LYS~B 24 19.88 2.90 148.50 17.44 0.47 147.14 18.66 1.68 147.82 2 0 1000.00 -999 ? >ASP~B 25 23.47 3.79 151.38 24.89 3.36 152.90 24.18 3.57 152.14 2 0 1000.00 -999 ? >PRO~B 26 18.83 1.16 153.56 20.24 2.84 154.06 19.53 2.00 153.81 3 0 1000.00 -999 ? >GLY~B 27 22.92 2.74 157.05 22.87 3.28 156.44 22.89 3.01 156.75 1 0 1000.00 -999 ? >GLY~B 28 24.41 5.90 155.51 23.62 5.86 155.73 24.01 5.88 155.62 1 0 1000.00 -999 ? >GLU~B 29 19.17 8.53 157.52 17.48 7.81 158.58 18.32 8.17 158.05 2 0 1000.00 -999 ? >THR^B 30 23.11 11.05 158.07 25.10 11.39 157.29 24.11 11.22 157.68 2 0 1000.00 -999 ? >ASN^B 31 21.38 13.82 161.31 20.44 15.70 161.69 20.91 14.76 161.50 2 0 1000.00 -999 ? >TRP~B 32 22.88 16.01 164.31 22.66 19.94 164.27 22.77 17.98 164.29 3 0 1000.00 -999 ? >GLY~B 33 27.93 14.27 159.74 27.42 13.92 160.24 27.67 14.09 159.99 1 0 1000.00 -999 ? >ILE^B 34 26.74 11.02 163.01 27.08 10.86 164.40 26.91 10.94 163.71 3 0 1000.00 -999 ? >THR^B 35 25.78 7.93 159.66 27.46 6.99 158.67 26.62 7.46 159.17 2 0 1000.00 -999 ? >LYS~B 36 23.21 5.59 161.11 18.34 4.51 162.76 20.77 5.05 161.94 2 0 1000.00 -999 ? >ARG~B 37 27.34 1.35 157.89 26.40 2.83 155.39 26.87 2.09 156.64 2 0 1000.00 -999 ? >THR~B 38 28.15 5.16 163.35 29.68 6.63 162.99 28.91 5.89 163.17 2 0 1000.00 -999 ? >ALA~B 39 25.19 6.26 165.51 23.91 6.80 164.96 24.55 6.53 165.24 2 0 1000.00 -999 ? >GLN~B 40 21.84 2.44 165.10 20.47 0.99 164.38 21.15 1.72 164.74 2 0 1000.00 -999 ? >ALA~B 41 27.71 1.67 167.05 28.88 1.75 166.10 28.30 1.71 166.57 2 0 1000.00 -999 ? >ASN~B 42 28.43 5.72 169.20 30.34 5.28 168.41 29.39 5.50 168.81 2 0 1000.00 -999 ? >GLY~B 43 24.38 3.88 171.40 24.36 4.29 170.77 24.37 4.09 171.08 1 0 1000.00 -999 ? >TYR~B 44 21.36 8.28 168.34 19.20 9.90 167.67 20.28 9.09 168.01 3 0 1000.00 -999 ? >ASN~B 45 19.00 2.61 169.01 20.77 1.52 169.35 19.88 2.07 169.18 2 0 1000.00 -999 ? >GLY~B 46 16.45 6.32 167.40 17.12 6.29 166.94 16.78 6.31 167.17 1 0 1000.00 -999 ? >SER~B 47 15.59 8.38 164.33 14.44 10.36 163.49 15.01 9.37 163.91 2 0 1000.00 -999 ? >MET?B 48 18.58 10.11 162.64 21.29 8.26 162.98 19.93 9.19 162.81 2 0 1000.00 -999 ? >ARG~B 49 14.35 14.00 159.49 13.56 15.61 157.05 13.96 14.81 158.27 2 0 1000.00 -999 ? >ALA~B 50 15.65 13.62 165.49 14.68 12.72 166.26 15.16 13.17 165.87 2 0 1000.00 -999 ? >MET?B 51 19.25 13.48 166.63 23.31 12.43 165.74 21.28 12.96 166.18 2 0 1000.00 -999 ? >THR~B 52 20.34 16.68 168.39 19.66 16.52 170.43 20.00 16.60 169.41 2 0 1000.00 -999 ? >ARG~B 53 25.30 21.86 166.73 28.08 22.98 167.41 26.69 22.42 167.07 2 0 1000.00 -999 ? >GLU~B 54 23.40 19.75 172.87 22.19 20.83 171.42 22.79 20.29 172.15 2 0 1000.00 -999 ? >GLN~B 55 21.50 13.34 171.59 19.60 12.61 171.00 20.55 12.98 171.29 2 0 1000.00 -999 ? >ALA~B 56 26.16 14.31 167.82 25.94 15.18 166.55 26.05 14.74 167.19 2 0 1000.00 -999 ? >ILE~B 57 28.79 17.39 170.49 29.28 18.78 170.72 29.04 18.08 170.61 3 0 1000.00 -999 ? >SER~B 58 28.78 13.25 172.44 27.24 14.02 174.06 28.01 13.64 173.25 2 0 1000.00 -999 ? >ILE~B 59 28.16 10.34 168.53 27.19 9.58 167.85 27.68 9.96 168.19 3 0 1000.00 -999 ? >TYR~B 60 31.49 13.90 166.23 30.50 14.15 163.60 31.00 14.02 164.92 3 0 1000.00 -999 ? >ARG~B 61 33.67 13.98 175.32 35.11 16.48 176.52 34.39 15.23 175.92 2 0 1000.00 -999 ? >LYS~B 62 33.51 8.94 172.04 28.51 6.09 173.22 31.01 7.51 172.63 2 0 1000.00 -999 ? >ALA~B 63 33.84 7.71 168.49 32.63 7.75 167.58 33.24 7.73 168.04 2 0 1000.00 -999 ? >PHE~B 64 37.21 12.02 165.72 39.35 13.39 164.58 38.28 12.70 165.15 3 0 1000.00 -999 ? >TRP~B 65 38.97 14.23 172.50 40.67 16.91 170.18 39.82 15.57 171.34 3 0 1000.00 -999 ? >GLU~B 66 37.52 10.36 174.57 35.77 10.28 175.72 36.64 10.32 175.14 2 0 1000.00 -999 ? >ARG~B 67 37.12 4.44 167.45 34.02 4.62 167.16 35.57 4.53 167.30 2 0 1000.00 -999 ? >TYR~B 68 40.67 7.17 166.07 39.16 5.25 164.75 39.91 6.21 165.41 3 0 1000.00 -999 ? >ARG~B 69 43.60 8.97 173.79 45.50 10.27 175.89 44.55 9.62 174.84 2 0 1000.00 -999 ? >ALA~B 70 43.02 12.91 168.55 41.71 13.29 167.92 42.36 13.10 168.24 2 0 1000.00 -999 ? >ASP~B 71 43.56 15.05 172.88 44.19 13.26 173.65 43.88 14.16 173.26 2 0 1000.00 -999 ? >GLN~B 72 47.90 12.36 173.10 48.42 10.42 173.91 48.16 11.39 173.50 2 0 1000.00 -999 ? >MET?B 73 47.71 14.60 167.20 44.98 12.16 165.00 46.34 13.38 166.10 2 0 1000.00 -999 ? >PRO~B 74 50.77 16.57 164.73 48.90 17.10 165.83 49.84 16.83 165.28 3 0 1000.00 -999 ? >GLU~B 75 44.79 22.26 165.02 44.70 24.07 166.07 44.75 23.17 165.55 2 0 1000.00 -999 ? >ALA~B 76 46.37 20.06 161.22 47.62 20.49 160.49 47.00 20.27 160.85 2 0 1000.00 -999 ? >VAL~B 77 46.38 16.22 161.28 47.99 14.76 161.52 47.18 15.49 161.40 3 0 1000.00 -999 ? >ALA~B 78 43.36 15.93 163.54 43.20 16.41 165.08 43.28 16.17 164.31 2 0 1000.00 -999 ? >PHE~B 79 41.21 20.77 161.92 40.23 22.65 163.72 40.72 21.71 162.82 3 0 1000.00 -999 ? >GLN~B 80 43.42 17.73 156.68 44.78 17.92 155.10 44.10 17.83 155.89 2 0 1000.00 -999 ? >PHE~B 81 42.13 11.15 161.68 41.48 8.63 162.67 41.81 9.89 162.18 3 0 1000.00 -999 ? >PHE~B 82 36.43 15.62 162.19 33.75 16.03 162.77 35.09 15.83 162.48 3 0 1000.00 -999 ? >ASP~B 83 37.89 15.94 156.67 36.76 16.37 154.99 37.33 16.15 155.83 2 0 1000.00 -999 ? >ALA~B 84 38.40 11.49 156.33 39.81 10.99 156.42 39.11 11.24 156.37 2 0 1000.00 -999 ? >CYH~B 85 36.50 9.72 159.11 38.10 9.28 161.38 37.30 9.50 160.25 2 0 1000.00 -999 ? >VAL~B 86 33.22 11.52 158.28 32.33 13.44 158.81 32.78 12.48 158.55 3 0 1000.00 -999 ? >ASN~B 87 34.37 11.90 153.67 33.42 13.83 153.73 33.90 12.86 153.70 2 0 1000.00 -999 ? >HIS~B 88 37.18 8.48 152.96 37.90 10.00 151.72 37.54 9.24 152.34 3 0 1000.00 -999 ? >GLY~B 89 34.47 5.72 157.46 35.11 6.23 157.40 34.79 5.97 157.43 1 0 1000.00 -999 ? >TYR~B 90 34.94 6.89 162.53 33.38 9.07 163.26 34.16 7.98 162.89 3 0 1000.00 -999 ? >GLY~B 91 38.17 2.41 160.37 38.08 3.04 159.83 38.12 2.72 160.10 1 0 1000.00 -999 ? >ASN~B 92 38.01 3.54 155.65 36.85 1.88 154.97 37.43 2.71 155.31 2 0 1000.00 -999 ? >ALA~B 93 40.37 6.64 157.75 39.52 7.81 158.29 39.95 7.23 158.02 2 0 1000.00 -999 ? >ALA~B 94 42.41 5.22 160.67 41.82 4.39 161.87 42.11 4.81 161.27 2 0 1000.00 -999 ? >ARG~B 95 42.24 -0.71 158.18 40.21 -1.69 160.28 41.22 -1.20 159.23 2 0 1000.00 -999 ? >MET?B 96 44.83 5.42 155.88 41.63 7.13 153.62 43.23 6.27 154.75 2 0 1000.00 -999 ? >LEU~B 97 45.74 8.17 159.78 46.48 9.97 160.78 46.11 9.07 160.28 3 0 1000.00 -999 ? >GLN~B 98 47.44 3.47 161.73 46.68 1.71 162.63 47.06 2.59 162.18 2 0 1000.00 -999 ? >ARG~B 99 47.68 1.49 153.83 44.62 1.84 154.05 46.15 1.67 153.94 2 0 1000.00 -999 ? >ALA~B 100 50.63 7.49 155.77 49.63 8.63 155.83 50.13 8.06 155.80 2 0 1000.00 -999 ? >ALA~B 101 52.52 7.45 159.10 51.82 7.54 160.45 52.17 7.50 159.78 2 0 1000.00 -999 ? >GLY~B 102 54.46 4.25 158.22 53.92 4.23 158.80 54.19 4.24 158.51 1 0 1000.00 -999 ? >VAL~B 103 52.98 1.87 160.87 52.44 3.28 162.50 52.71 2.57 161.69 3 0 1000.00 -999 ? >PRO~B 104 52.64 -2.48 161.68 51.40 -0.87 160.69 52.02 -1.68 161.18 3 0 1000.00 -999 ? >ASP~B 105 47.06 -0.15 157.97 47.14 -1.74 156.55 47.10 -0.95 157.26 2 0 1000.00 -999 ? >ASP~B 106 45.91 -3.13 163.26 46.53 -1.81 164.78 46.22 -2.47 164.02 2 0 1000.00 -999 ? >GLY~B 107 43.03 0.63 162.58 43.56 0.38 163.16 43.30 0.51 162.87 1 0 1000.00 -999 ? >VAL~B 108 44.00 0.98 166.25 43.56 -0.55 167.77 43.78 0.22 167.01 3 0 1000.00 -999 ? >ILE~B 109 45.20 5.67 166.53 46.00 6.18 165.41 45.60 5.93 165.97 3 0 1000.00 -999 ? >GLY~B 110 47.81 3.57 170.04 48.18 4.01 169.40 48.00 3.79 169.72 1 0 1000.00 -999 ? >ALA~B 111 51.01 5.01 171.46 51.65 4.57 172.80 51.33 4.79 172.13 2 0 1000.00 -999 ? >VAL~B 112 53.26 3.71 168.71 54.38 1.82 168.44 53.82 2.77 168.57 3 0 1000.00 -999 ? >SER~B 113 50.98 5.08 165.95 49.29 3.41 165.29 50.14 4.25 165.62 2 0 1000.00 -999 ? >LEU~B 114 50.24 8.66 169.10 48.13 9.01 169.50 49.19 8.83 169.30 3 0 1000.00 -999 ? >LYS~B 115 54.59 8.58 168.03 58.80 9.31 170.75 56.69 8.95 169.39 2 0 1000.00 -999 ? >ALA~B 116 54.85 8.01 164.27 54.44 6.72 163.51 54.65 7.37 163.89 2 0 1000.00 -999 ? >ILE~B 117 50.78 10.66 163.98 49.42 10.59 163.92 50.10 10.62 163.95 3 0 1000.00 -999 ? >ASN~B 118 53.96 13.22 167.15 52.03 13.80 167.76 52.99 13.51 167.46 2 0 1000.00 -999 ? >SER~B 119 57.54 12.25 164.26 57.48 10.32 162.76 57.51 11.29 163.51 2 0 1000.00 -999 ? >LEU~B 120 57.35 13.36 159.70 55.58 12.37 158.98 56.47 12.86 159.34 3 0 1000.00 -999 ? >PRO~B 121 58.34 17.93 159.18 56.51 16.95 160.01 57.43 17.44 159.59 3 0 1000.00 -999 ? >GLU~B 122 51.18 18.85 161.43 52.53 20.15 162.47 51.85 19.50 161.95 2 0 1000.00 -999 ? >ASN~B 123 52.99 19.89 155.07 51.68 21.46 155.60 52.33 20.68 155.34 2 0 1000.00 -999 ? >ASP~B 124 56.14 15.35 155.34 57.43 16.88 154.65 56.78 16.12 155.00 2 0 1000.00 -999 ? >LEU~B 125 52.09 13.26 158.27 51.05 11.65 159.37 51.57 12.46 158.82 3 0 1000.00 -999 ? >LEU~B 126 48.90 16.33 155.58 47.48 16.57 157.27 48.19 16.45 156.42 3 0 1000.00 -999 ? >LEU~B 127 52.32 14.97 151.19 53.34 14.68 149.33 52.83 14.82 150.26 3 0 1000.00 -999 ? >ARG~B 128 54.31 9.15 153.15 54.31 7.93 150.27 54.31 8.54 151.71 2 0 1000.00 -999 ? >PHE~B 129 45.74 11.38 155.71 43.27 10.75 156.83 44.51 11.07 156.27 3 0 1000.00 -999 ? >ASN~B 130 46.00 14.19 150.69 45.03 15.43 152.12 45.52 14.81 151.41 2 0 1000.00 -999 ? >ALA~B 131 47.55 10.27 148.63 49.04 9.92 148.65 48.30 10.09 148.64 2 0 1000.00 -999 ? >GLU~B 132 47.55 6.66 152.47 48.08 4.78 151.64 47.82 5.72 152.06 2 0 1000.00 -999 ? >ARG~B 133 41.78 12.06 152.88 39.29 13.81 153.42 40.53 12.93 153.15 2 0 1000.00 -999 ? >LEU~B 134 44.10 10.07 145.73 43.84 12.12 145.09 43.97 11.09 145.41 3 0 1000.00 -999 ? >VAL~B 135 43.96 5.53 146.54 45.55 4.19 147.21 44.76 4.86 146.88 3 0 1000.00 -999 ? >PHE~B 136 38.73 5.42 149.94 36.24 4.55 150.88 37.48 4.98 150.41 3 0 1000.00 -999 ? >TYR~B 137 38.71 9.21 143.81 37.12 10.24 141.73 37.92 9.73 142.77 3 0 1000.00 -999 ? >THR~B 138 40.68 5.07 142.62 42.83 5.30 142.60 41.76 5.19 142.61 2 0 1000.00 -999 ? >LYS~B 139 39.14 1.91 144.13 37.64 -2.21 148.38 38.39 -0.15 146.26 2 0 1000.00 -999 ? >LEU~B 140 35.44 3.17 146.76 34.52 1.53 147.84 34.98 2.35 147.30 3 0 1000.00 -999 ? >LYS~B 148 34.07 15.21 142.98 32.04 15.31 136.94 33.05 15.26 139.96 2 0 1000.00 -999 ? >GLY~B 149 33.51 17.28 146.14 34.03 16.67 146.04 33.77 16.97 146.09 1 0 1000.00 -999 ? >TRP~B 150 34.26 12.24 148.78 37.66 10.41 148.07 35.96 11.33 148.43 3 0 1000.00 -999 ? >VAL~B 151 38.31 14.52 145.81 38.48 13.72 143.76 38.39 14.12 144.78 3 0 1000.00 -999 ? >ARG~B 152 36.61 21.36 144.02 34.36 19.89 142.40 35.48 20.63 143.21 2 0 1000.00 -999 ? >ARG~B 153 37.76 19.42 152.12 35.25 17.63 151.74 36.50 18.53 151.93 2 0 1000.00 -999 ? >VAL~B 154 41.79 16.29 148.85 41.72 14.11 149.19 41.76 15.20 149.02 3 0 1000.00 -999 ? >ALA~B 155 43.56 17.54 145.73 42.93 17.61 144.33 43.25 17.57 145.03 2 0 1000.00 -999 ? >GLN~B 156 42.56 23.40 147.71 43.50 24.44 146.08 43.03 23.92 146.89 2 0 1000.00 -999 ? >ASN~B 157 44.41 18.49 151.25 42.58 18.82 152.26 43.49 18.66 151.76 2 0 1000.00 -999 ? >LEU~B 158 47.44 17.08 147.19 47.54 14.93 147.27 47.49 16.00 147.23 3 0 1000.00 -999 ? >ILE~B 159 47.51 22.37 145.91 47.06 23.16 144.79 47.29 22.76 145.35 3 0 1000.00 -999 ? >HIS~B 160 46.39 23.99 150.59 44.74 25.16 150.03 45.57 24.57 150.31 3 0 1000.00 -999 ? >ALA~B 161 50.92 20.18 151.49 50.37 18.76 151.84 50.65 19.47 151.67 2 0 1000.00 -999 ? >SER~B 162 53.50 20.15 148.69 52.06 20.05 146.70 52.78 20.10 147.69 2 0 1000.00 -999 ? >ALA~B 163 54.87 23.63 149.62 54.38 24.45 150.82 54.63 24.04 150.22 2 0 1000.00 -999 ? >MET?C 1 53.29 14.45 43.32 54.65 10.56 41.97 53.97 12.51 42.64 2 0 1000.00 -999 ? >SER~C 2 56.07 15.42 45.84 58.09 14.24 45.14 57.08 14.83 45.49 2 0 1000.00 -999 ? >ASP~C 3 53.77 19.66 45.72 54.59 21.54 45.34 54.18 20.60 45.53 2 0 1000.00 -999 ? >LYS~C 4 52.22 17.99 49.50 46.85 15.25 51.28 49.54 16.62 50.39 2 0 1000.00 -999 ? >PHE~C 5 56.63 14.59 52.30 58.72 14.10 54.08 57.67 14.34 53.19 3 0 1000.00 -999 ? >ASN~C 6 58.25 19.18 49.80 59.65 17.69 49.16 58.95 18.44 49.48 2 0 1000.00 -999 ? >GLN~C 7 54.15 23.59 51.05 53.21 23.90 49.16 53.68 23.74 50.10 2 0 1000.00 -999 ? >PHE~C 8 53.07 17.52 56.43 52.47 16.36 58.90 52.77 16.94 57.66 3 0 1000.00 -999 ? >ILE~C 9 58.38 17.46 55.84 58.88 16.98 56.26 58.63 17.22 56.05 3 0 1000.00 -999 ? >ASN~C 10 59.01 22.73 54.82 60.83 22.02 53.96 59.92 22.38 54.39 2 0 1000.00 -999 ? >ARG~C 11 52.66 24.18 57.04 50.39 24.62 54.97 51.52 24.40 56.00 2 0 1000.00 -999 ? >VAL~C 12 56.66 20.50 61.26 55.41 18.79 60.67 56.03 19.64 60.96 3 0 1000.00 -999 ? >LEU~C 13 61.03 19.00 60.07 62.68 17.58 60.40 61.86 18.29 60.24 3 0 1000.00 -999 ? >SER~C 14 62.41 22.46 63.03 63.79 23.22 64.90 63.10 22.84 63.96 2 0 1000.00 -999 ? >HIS~C 15 65.35 25.00 59.65 64.32 24.99 57.82 64.83 24.99 58.74 3 0 1000.00 -999 ? >GLU~C 16 68.44 23.61 67.24 68.68 21.86 68.43 68.56 22.74 67.84 2 0 1000.00 -999 ? >GLY~C 17 68.22 19.08 65.26 68.12 19.51 65.91 68.17 19.30 65.59 1 0 1000.00 -999 ? >GLY~C 18 67.85 18.87 69.05 68.25 18.38 68.55 68.05 18.62 68.80 1 0 1000.00 -999 ? >TYR~C 19 72.51 14.76 69.51 73.67 12.30 70.18 73.09 13.53 69.84 3 0 1000.00 -999 ? >ALA~C 20 69.52 13.72 72.41 67.99 13.78 72.77 68.76 13.75 72.59 2 0 1000.00 -999 ? >ASN~C 21 72.21 10.35 73.20 72.90 8.32 73.06 72.55 9.34 73.13 2 0 1000.00 -999 ? >HIS~C 22 67.90 8.70 78.81 67.31 8.63 80.81 67.61 8.66 79.81 3 0 1000.00 -999 ? >PRO~C 23 73.06 8.06 79.96 71.78 6.93 78.48 72.42 7.50 79.22 3 0 1000.00 -999 ? >PRO~C 26 68.93 2.48 74.82 69.53 4.37 73.72 69.23 3.43 74.27 3 0 1000.00 -999 ? >GLY~C 27 68.11 2.74 70.40 68.11 3.42 70.95 68.11 3.08 70.67 1 0 1000.00 -999 ? >GLY~C 28 66.56 6.10 71.39 67.30 6.06 71.22 66.93 6.08 71.30 1 0 1000.00 -999 ? >GLU~C 29 71.78 8.87 69.51 73.54 8.08 68.79 72.66 8.48 69.15 2 0 1000.00 -999 ? >THR^C 30 67.86 11.09 68.36 65.78 11.24 68.94 66.82 11.16 68.65 2 0 1000.00 -999 ? >ASN^C 31 69.95 13.70 65.15 70.84 15.64 64.68 70.40 14.67 64.92 2 0 1000.00 -999 ? >TRP~C 32 68.76 15.87 61.78 68.43 19.80 61.63 68.59 17.84 61.71 3 0 1000.00 -999 ? >GLY~C 33 63.29 13.98 65.91 63.87 13.60 65.49 63.58 13.79 65.70 1 0 1000.00 -999 ? >ILE^C 34 65.03 10.65 62.99 64.93 10.40 61.57 64.98 10.53 62.28 3 0 1000.00 -999 ? >THR^C 35 65.42 7.87 66.74 63.69 6.92 67.58 64.55 7.40 67.16 2 0 1000.00 -999 ? >LYS~C 36 68.21 5.51 65.80 73.29 3.96 65.16 70.75 4.74 65.48 2 0 1000.00 -999 ? >ARG~C 37 63.90 1.16 68.78 64.31 2.98 71.26 64.10 2.07 70.02 2 0 1000.00 -999 ? >THR~C 38 63.81 4.68 63.02 62.21 6.11 63.04 63.01 5.40 63.03 2 0 1000.00 -999 ? >ALA~C 39 66.74 5.97 60.95 67.89 6.83 61.46 67.31 6.40 61.21 2 0 1000.00 -999 ? >GLN~C 40 70.03 2.08 62.21 70.16 0.98 64.04 70.10 1.53 63.13 2 0 1000.00 -999 ? >ALA~C 41 65.06 1.10 59.15 63.90 0.83 60.07 64.48 0.97 59.61 2 0 1000.00 -999 ? >ASN~C 42 63.80 4.89 57.16 62.00 3.99 57.85 62.90 4.44 57.51 2 0 1000.00 -999 ? >GLY~C 43 67.99 4.17 54.56 68.05 4.40 55.30 68.02 4.29 54.93 1 0 1000.00 -999 ? >TYR~C 44 70.84 8.24 58.20 72.94 9.83 59.11 71.89 9.04 58.66 3 0 1000.00 -999 ? >ASN~C 45 73.72 3.06 57.44 72.31 1.50 57.05 73.02 2.28 57.24 2 0 1000.00 -999 ? >GLY~C 46 75.35 7.27 59.00 74.82 6.92 59.50 75.08 7.10 59.25 1 0 1000.00 -999 ? >SER~C 47 76.22 8.69 62.41 77.57 9.70 64.19 76.90 9.20 63.30 2 0 1000.00 -999 ? >MET?C 48 73.12 10.10 64.11 70.45 8.10 63.84 71.79 9.10 63.98 2 0 1000.00 -999 ? >ARG~C 49 76.41 14.18 68.15 76.88 17.10 69.00 76.64 15.64 68.58 2 0 1000.00 -999 ? >ALA~C 50 76.13 13.58 61.42 77.09 12.63 60.73 76.61 13.10 61.08 2 0 1000.00 -999 ? >MET?C 51 72.56 13.45 60.00 68.58 12.09 60.71 70.57 12.77 60.35 2 0 1000.00 -999 ? >THR~C 52 71.53 16.48 57.95 72.44 16.30 56.01 71.99 16.39 56.98 2 0 1000.00 -999 ? >ARG~C 53 65.95 21.05 58.65 63.38 21.81 57.18 64.66 21.43 57.92 2 0 1000.00 -999 ? >GLU~C 54 67.71 17.42 51.87 65.94 18.61 52.02 66.82 18.01 51.94 2 0 1000.00 -999 ? >GLN~C 55 70.96 12.73 54.91 72.81 12.18 55.82 71.89 12.45 55.36 2 0 1000.00 -999 ? >ALA~C 56 65.92 13.56 58.03 65.90 14.66 59.08 65.91 14.11 58.56 2 0 1000.00 -999 ? >ILE~C 57 63.36 15.95 54.64 62.73 17.21 54.10 63.04 16.58 54.37 3 0 1000.00 -999 ? >SER~C 58 63.94 11.57 53.27 66.37 11.29 53.40 65.15 11.43 53.33 2 0 1000.00 -999 ? >ILE~C 59 64.30 9.26 57.60 65.16 8.77 58.51 64.73 9.02 58.06 3 0 1000.00 -999 ? >TYR~C 60 60.41 12.83 59.11 61.13 13.45 61.72 60.77 13.14 60.42 3 0 1000.00 -999 ? >ARG~C 61 59.11 11.40 50.08 57.26 13.33 48.52 58.19 12.37 49.30 2 0 1000.00 -999 ? >LYS~C 62 59.13 6.83 54.22 62.88 6.19 50.23 61.01 6.51 52.22 2 0 1000.00 -999 ? >ALA~C 63 58.64 6.39 57.92 59.71 6.74 58.94 59.18 6.56 58.43 2 0 1000.00 -999 ? >PHE~C 64 54.76 10.96 59.29 52.38 12.26 59.97 53.57 11.61 59.63 3 0 1000.00 -999 ? >TRP~C 65 53.62 11.52 52.01 51.54 14.42 53.71 52.58 12.97 52.86 3 0 1000.00 -999 ? >GLU~C 66 55.69 7.33 51.25 57.49 6.99 50.14 56.59 7.16 50.70 2 0 1000.00 -999 ? >ARG~C 67 55.92 2.54 58.88 55.74 -0.54 59.20 55.83 1.00 59.04 2 0 1000.00 -999 ? >TYR~C 68 51.92 5.50 59.97 53.31 3.68 61.63 52.61 4.59 60.80 3 0 1000.00 -999 ? >ARG~C 69 47.44 3.94 53.40 48.90 1.24 53.60 48.17 2.59 53.50 2 0 1000.00 -999 ? >ALA~C 70 49.36 10.68 56.14 50.63 11.32 56.71 50.00 11.00 56.43 2 0 1000.00 -999 ? >ASP~C 71 48.81 11.96 51.52 48.47 10.00 50.94 48.64 10.98 51.23 2 0 1000.00 -999 ? >GLN~C 72 45.05 8.59 51.73 44.65 6.50 51.43 44.85 7.55 51.58 2 0 1000.00 -999 ? >MET?C 73 44.19 12.22 56.76 46.98 10.83 59.68 45.58 11.52 58.22 2 0 1000.00 -999 ? >PRO~C 74 40.93 14.53 58.58 42.85 14.93 57.50 41.89 14.73 58.04 3 0 1000.00 -999 ? >GLU~C 75 47.27 19.78 56.63 47.63 21.66 55.90 47.45 20.72 56.27 2 0 1000.00 -999 ? >ALA~C 76 45.26 19.08 61.29 44.10 19.78 61.83 44.68 19.43 61.56 2 0 1000.00 -999 ? >VAL~C 77 45.17 15.38 62.22 43.61 13.88 62.14 44.39 14.63 62.18 3 0 1000.00 -999 ? >ALA~C 78 48.41 14.75 60.26 48.63 14.96 58.74 48.52 14.85 59.50 2 0 1000.00 -999 ? >PHE~C 79 49.93 19.91 60.96 50.41 21.58 58.78 50.17 20.75 59.87 3 0 1000.00 -999 ? >GLN~C 80 47.38 17.85 66.55 45.74 18.18 67.82 46.56 18.02 67.19 2 0 1000.00 -999 ? >PHE~C 81 49.56 10.50 63.19 50.38 7.91 62.80 49.97 9.20 62.99 3 0 1000.00 -999 ? >PHE~C 82 55.10 14.96 62.15 57.82 15.40 61.79 56.46 15.18 61.97 3 0 1000.00 -999 ? >ASP~C 83 53.15 16.46 67.36 53.98 17.25 69.09 53.56 16.86 68.22 2 0 1000.00 -999 ? >ALA~C 84 52.79 12.16 68.50 51.27 11.65 68.47 52.03 11.90 68.49 2 0 1000.00 -999 ? >CYH~C 85 55.04 9.91 66.36 53.60 9.00 64.09 54.32 9.45 65.22 2 0 1000.00 -999 ? >VAL~C 86 58.06 12.00 67.18 58.89 13.78 66.30 58.47 12.89 66.74 3 0 1000.00 -999 ? >ASN~C 87 56.22 12.97 71.58 56.41 15.07 71.53 56.31 14.02 71.55 2 0 1000.00 -999 ? >HIS~C 88 53.71 9.61 72.44 52.79 11.16 73.51 53.25 10.39 72.97 3 0 1000.00 -999 ? >GLY~C 89 57.12 6.52 68.81 56.39 6.94 68.75 56.75 6.73 68.78 1 0 1000.00 -999 ? >TYR~C 90 56.80 6.37 63.67 58.12 8.55 62.54 57.46 7.46 63.10 3 0 1000.00 -999 ? >GLY~C 91 53.72 2.34 66.74 53.76 3.10 67.09 53.74 2.72 66.91 1 0 1000.00 -999 ? >ASN~C 92 53.56 4.57 70.97 54.70 3.13 72.06 54.13 3.85 71.51 2 0 1000.00 -999 ? >ALA~C 93 51.12 6.99 68.13 51.89 8.10 67.39 51.50 7.55 67.76 2 0 1000.00 -999 ? >ALA~C 94 49.40 4.90 65.47 50.09 3.89 64.57 49.75 4.39 65.02 2 0 1000.00 -999 ? >ARG~C 95 49.35 -0.50 69.07 52.41 -0.24 69.34 50.88 -0.37 69.21 2 0 1000.00 -999 ? >MET?C 96 46.55 6.06 69.96 49.56 8.29 72.01 48.06 7.17 70.99 2 0 1000.00 -999 ? >LEU~C 97 45.90 7.76 65.46 45.30 9.24 63.96 45.60 8.50 64.71 3 0 1000.00 -999 ? >GLN~C 98 44.66 2.60 64.68 45.64 0.70 64.35 45.15 1.65 64.52 2 0 1000.00 -999 ? >ARG~C 99 43.78 2.47 72.63 46.77 3.14 72.65 45.27 2.80 72.64 2 0 1000.00 -999 ? >ALA~C 100 40.70 7.59 69.15 41.63 8.83 68.88 41.16 8.21 69.01 2 0 1000.00 -999 ? >ALA~C 101 39.07 6.61 65.81 39.99 6.40 64.55 39.53 6.50 65.18 2 0 1000.00 -999 ? >GLY~C 102 37.28 3.63 67.40 37.84 3.56 66.79 37.56 3.59 67.10 1 0 1000.00 -999 ? >VAL~C 103 39.03 0.90 65.39 39.85 1.91 63.64 39.44 1.40 64.52 3 0 1000.00 -999 ? >PRO~C 104 39.37 -3.43 65.54 40.49 -1.68 66.29 39.93 -2.55 65.92 3 0 1000.00 -999 ? >ASP~C 105 44.64 0.19 68.62 44.44 -0.65 70.54 44.54 -0.23 69.58 2 0 1000.00 -999 ? >ASP~C 106 46.17 -4.26 64.71 45.70 -3.58 62.73 45.94 -3.92 63.72 2 0 1000.00 -999 ? >GLY~C 107 49.10 -0.35 64.45 48.52 -0.61 63.91 48.81 -0.48 64.18 1 0 1000.00 -999 ? >VAL~C 108 48.15 -0.52 60.77 48.26 -2.28 59.45 48.21 -1.40 60.11 3 0 1000.00 -999 ? >ILE~C 109 47.34 4.17 59.44 46.44 4.78 60.34 46.89 4.48 59.89 3 0 1000.00 -999 ? >GLY~C 110 45.06 1.18 56.27 44.58 1.63 56.83 44.82 1.40 56.55 1 0 1000.00 -999 ? >ALA~C 111 41.59 1.44 54.81 41.00 0.46 53.72 41.30 0.95 54.26 2 0 1000.00 -999 ? >VAL~C 112 39.66 0.63 58.00 38.87 -1.14 59.07 39.27 -0.25 58.53 3 0 1000.00 -999 ? >SER~C 113 41.60 3.11 60.10 43.43 1.95 61.29 42.51 2.53 60.70 2 0 1000.00 -999 ? >LEU~C 114 42.14 5.86 56.12 44.22 6.35 55.75 43.18 6.11 55.94 3 0 1000.00 -999 ? >LYS~C 115 37.72 5.44 56.96 32.46 2.16 55.46 35.09 3.80 56.21 2 0 1000.00 -999 ? >ALA~C 116 37.18 5.97 60.71 37.56 5.03 61.83 37.37 5.50 61.27 2 0 1000.00 -999 ? >ILE~C 117 41.15 8.78 60.45 42.53 8.87 60.65 41.84 8.82 60.55 3 0 1000.00 -999 ? >ASN~C 118 38.18 10.39 56.56 40.15 10.88 56.02 39.16 10.63 56.29 2 0 1000.00 -999 ? >SER~C 119 34.28 9.80 59.10 33.93 7.87 60.61 34.10 8.83 59.85 2 0 1000.00 -999 ? >LEU~C 120 35.32 10.86 63.69 35.08 9.05 64.90 35.20 9.95 64.29 3 0 1000.00 -999 ? >PRO~C 121 31.99 14.81 64.09 33.93 14.37 63.08 32.96 14.59 63.59 3 0 1000.00 -999 ? >GLU~C 122 39.85 17.53 62.42 40.56 19.11 61.24 40.21 18.32 61.83 2 0 1000.00 -999 ? >ASN~C 123 36.79 19.11 66.96 38.00 20.82 66.44 37.39 19.96 66.70 2 0 1000.00 -999 ? >ASP~C 124 34.60 13.93 67.52 32.82 14.91 67.87 33.71 14.42 67.70 2 0 1000.00 -999 ? >LEU~C 125 39.15 12.43 65.34 40.53 11.01 64.50 39.84 11.72 64.92 3 0 1000.00 -999 ? >LEU~C 126 41.67 16.41 67.47 42.91 16.55 65.76 42.29 16.48 66.62 3 0 1000.00 -999 ? >LEU~C 127 38.15 15.61 71.81 37.16 15.51 73.73 37.66 15.56 72.77 3 0 1000.00 -999 ? >ARG~C 128 36.69 9.74 70.92 37.06 6.88 72.08 36.88 8.31 71.50 2 0 1000.00 -999 ? >PHE~C 129 45.29 11.78 68.62 47.92 11.28 67.83 46.61 11.53 68.23 3 0 1000.00 -999 ? >ASN~C 130 44.50 15.60 72.70 45.53 16.47 71.09 45.01 16.04 71.90 2 0 1000.00 -999 ? >ALA~C 131 43.12 12.25 75.66 41.61 11.84 75.81 42.36 12.05 75.73 2 0 1000.00 -999 ? >GLU~C 132 43.58 7.73 72.89 42.98 6.04 74.06 43.28 6.89 73.48 2 0 1000.00 -999 ? >ARG~C 133 49.10 13.22 71.46 51.75 14.70 70.84 50.43 13.96 71.15 2 0 1000.00 -999 ? >LEU~C 134 46.59 13.35 78.40 46.65 15.55 78.30 46.62 14.45 78.35 3 0 1000.00 -999 ? >VAL~C 135 46.87 8.97 79.34 45.09 7.72 79.45 45.98 8.34 79.39 3 0 1000.00 -999 ? >PHE~C 136 51.22 6.51 75.77 53.14 4.70 74.92 52.18 5.61 75.34 3 0 1000.00 -999 ? >TYR~C 137 53.88 12.02 79.21 56.27 13.36 80.02 55.08 12.69 79.62 3 0 1000.00 -999 ? >THR~C 138 50.71 10.63 82.69 49.63 12.52 82.22 50.17 11.57 82.46 2 0 1000.00 -999 ? >LYS~C 139 48.69 7.68 83.89 47.23 2.43 81.86 47.96 5.06 82.88 2 0 1000.00 -999 ? >LEU~C 140 52.61 5.13 84.95 52.04 3.16 84.30 52.33 4.15 84.63 3 0 1000.00 -999 ? >GLY~C 141 53.48 9.13 87.06 53.23 9.34 86.32 53.35 9.24 86.69 1 0 1000.00 -999 ? >THR~C 142 55.28 12.40 86.56 55.09 14.18 87.75 55.19 13.29 87.16 2 0 1000.00 -999 ? >PHE~C 143 57.28 9.56 83.41 56.40 7.19 84.59 56.84 8.37 84.00 3 0 1000.00 -999 ? >THR~C 144 60.53 14.29 82.41 61.87 14.46 84.13 61.20 14.37 83.27 2 0 1000.00 -999 ? >SER~C 145 60.88 12.64 78.94 59.70 10.53 79.32 60.29 11.58 79.13 2 0 1000.00 -999 ? >PHE~C 146 57.64 14.42 76.22 57.05 11.98 75.00 57.34 13.20 75.61 3 0 1000.00 -999 ? >GLY~C 147 59.79 19.39 78.48 59.17 18.90 78.57 59.48 19.14 78.52 1 0 1000.00 -999 ? >LYS~C 148 57.90 20.86 81.41 61.13 20.81 85.43 59.52 20.83 83.42 2 0 1000.00 -999 ? >GLY~C 149 55.14 22.32 79.16 55.40 21.58 79.05 55.27 21.95 79.10 1 0 1000.00 -999 ? >TRP~C 150 55.01 16.66 75.15 52.07 14.32 76.29 53.54 15.49 75.72 3 0 1000.00 -999 ? >VAL~C 151 51.10 18.29 79.45 50.64 17.20 81.29 50.87 17.74 80.37 3 0 1000.00 -999 ? >ARG~C 152 50.62 25.70 79.46 49.28 27.15 81.90 49.95 26.43 80.68 2 0 1000.00 -999 ? >ARG~C 153 53.35 21.27 73.32 53.67 18.63 71.80 53.51 19.95 72.56 2 0 1000.00 -999 ? >VAL~C 154 48.39 18.57 74.79 49.27 16.59 74.47 48.83 17.58 74.63 3 0 1000.00 -999 ? >ALA~C 155 45.67 19.40 77.32 45.89 19.69 78.86 45.78 19.55 78.09 2 0 1000.00 -999 ? >GLN~C 156 46.74 24.57 76.39 48.33 25.93 75.97 47.53 25.25 76.18 2 0 1000.00 -999 ? >ASN~C 157 45.58 19.62 71.64 47.39 20.30 70.77 46.49 19.96 71.20 2 0 1000.00 -999 ? >LEU~C 158 42.21 17.70 75.27 40.85 16.54 76.47 41.53 17.12 75.87 3 0 1000.00 -999 ? >ILE~C 159 40.89 22.74 76.37 41.03 23.46 77.54 40.96 23.10 76.95 3 0 1000.00 -999 ? >HIS~C 160 41.10 24.36 69.83 40.68 25.51 68.12 40.89 24.93 68.98 3 0 1000.00 -999 ? >ALA~C 161 38.82 20.17 70.33 39.62 18.88 70.16 39.22 19.53 70.24 2 0 1000.00 -999 ? >SER~C 162 36.01 20.00 72.96 36.33 21.40 74.93 36.17 20.70 73.95 2 0 1000.00 -999 ? >ALA~C 163 34.22 22.92 71.36 34.77 24.31 71.15 34.50 23.61 71.25 2 0 1000.00 -999 ? >ASP~C 164 33.12 20.75 67.46 31.04 21.12 67.93 32.08 20.94 67.70 2 0 1000.00 -999 ? >SER~D 2 51.86 14.22 109.24 52.12 15.88 107.44 51.99 15.05 108.34 2 0 1000.00 -999 ? >ASP~D 3 51.43 19.00 109.60 53.22 19.59 108.56 52.33 19.29 109.08 2 0 1000.00 -999 ? >LYS~D 4 49.02 16.83 113.14 45.63 20.00 114.46 47.33 18.42 113.80 2 0 1000.00 -999 ? >PHE~D 5 53.70 13.28 115.21 56.02 12.74 116.63 54.86 13.01 115.92 3 0 1000.00 -999 ? >ASN~D 6 54.78 18.03 112.70 55.77 16.47 111.64 55.27 17.25 112.17 2 0 1000.00 -999 ? >GLN~D 7 50.31 22.11 115.86 48.23 22.50 115.47 49.27 22.30 115.66 2 0 1000.00 -999 ? >PHE~D 8 50.76 16.11 120.01 50.66 14.83 122.46 50.71 15.47 121.24 3 0 1000.00 -999 ? >ILE~D 9 56.01 16.12 118.48 56.56 15.72 118.88 56.29 15.92 118.68 3 0 1000.00 -999 ? >ASN~D 10 56.44 21.42 117.59 58.05 20.74 116.40 57.25 21.08 116.99 2 0 1000.00 -999 ? >ARG~D 11 50.38 22.98 120.95 47.72 23.26 119.35 49.05 23.12 120.15 2 0 1000.00 -999 ? >VAL~D 12 54.94 19.04 124.19 53.77 17.25 123.73 54.36 18.15 123.96 3 0 1000.00 -999 ? >LEU~D 13 59.17 17.83 122.29 60.89 16.50 122.28 60.03 17.16 122.29 3 0 1000.00 -999 ? >SER~D 14 61.25 21.11 124.94 62.70 22.07 126.68 61.97 21.59 125.81 2 0 1000.00 -999 ? >HIS~D 15 63.33 23.97 121.10 61.89 24.11 119.59 62.61 24.04 120.34 3 0 1000.00 -999 ? >GLU~D 16 67.56 22.21 128.18 68.36 20.33 128.78 67.96 21.27 128.48 2 0 1000.00 -999 ? >GLY~D 17 67.37 17.84 125.76 67.35 18.25 126.44 67.36 18.04 126.10 1 0 1000.00 -999 ? >GLY~D 18 67.99 17.39 129.48 68.31 16.92 128.87 68.15 17.16 129.17 1 0 1000.00 -999 ? >TYR~D 19 72.62 13.42 128.47 74.17 11.16 128.89 73.40 12.29 128.68 3 0 1000.00 -999 ? >ALA~D 20 71.00 12.48 132.23 69.77 12.55 133.11 70.39 12.52 132.67 2 0 1000.00 -999 ? >ASN~D 21 73.92 9.28 132.82 74.59 7.69 131.58 74.25 8.49 132.20 2 0 1000.00 -999 ? >HIS~D 22 71.91 5.95 138.29 72.49 5.43 140.24 72.20 5.69 139.27 3 0 1000.00 -999 ? >PRO~D 23 76.54 5.14 137.40 74.90 4.21 136.16 75.72 4.68 136.78 3 0 1000.00 -999 ? >LYS~D 24 73.14 1.07 137.98 75.26 -0.32 142.89 74.20 0.38 140.44 2 0 1000.00 -999 ? >ASP~D 25 69.17 2.24 135.82 67.36 1.68 134.86 68.27 1.96 135.34 2 0 1000.00 -999 ? >PRO~D 26 73.28 -0.33 132.59 71.90 1.43 132.51 72.59 0.55 132.55 3 0 1000.00 -999 ? >GLY~D 27 68.86 1.40 129.91 68.99 1.92 130.51 68.92 1.66 130.21 1 0 1000.00 -999 ? >GLY~D 28 67.46 4.44 131.77 68.18 4.46 131.39 67.82 4.45 131.58 1 0 1000.00 -999 ? >GLU~D 29 72.21 7.50 129.04 73.76 6.94 127.73 72.99 7.22 128.39 2 0 1000.00 -999 ? >THR^D 30 67.86 9.59 128.82 65.97 9.82 129.85 66.91 9.70 129.34 2 0 1000.00 -999 ? >ASN^D 31 69.04 12.44 125.37 69.70 14.34 124.67 69.37 13.39 125.02 2 0 1000.00 -999 ? >TRP~D 32 67.32 14.59 122.39 66.74 18.48 122.14 67.03 16.54 122.27 3 0 1000.00 -999 ? >GLY~D 33 62.68 12.68 127.40 63.21 12.28 126.91 62.95 12.48 127.16 1 0 1000.00 -999 ? >ILE^D 34 63.84 9.26 124.31 63.38 9.01 122.96 63.61 9.14 123.63 3 0 1000.00 -999 ? >THR^D 35 65.22 6.39 127.68 63.65 5.40 128.76 64.44 5.90 128.22 2 0 1000.00 -999 ? >LYS~D 36 67.84 4.14 126.01 72.63 3.17 124.28 70.23 3.65 125.14 2 0 1000.00 -999 ? >ARG~D 37 64.74 -0.33 129.63 65.54 1.28 132.14 65.14 0.47 130.88 2 0 1000.00 -999 ? >THR~D 38 62.77 3.26 124.24 61.17 4.66 124.72 61.97 3.96 124.48 2 0 1000.00 -999 ? >ALA~D 39 65.35 4.48 121.71 66.60 5.31 122.03 65.97 4.90 121.87 2 0 1000.00 -999 ? >GLN~D 40 68.89 0.80 122.28 69.93 -0.29 123.79 69.41 0.26 123.03 2 0 1000.00 -999 ? >ALA~D 41 63.20 -0.44 120.60 62.18 -0.57 121.72 62.69 -0.50 121.16 2 0 1000.00 -999 ? >ASN~D 42 61.70 3.39 118.57 59.99 2.68 119.62 60.85 3.04 119.09 2 0 1000.00 -999 ? >GLY~D 43 65.63 2.30 115.71 65.79 2.52 116.43 65.71 2.41 116.07 1 0 1000.00 -999 ? >TYR~D 44 68.89 6.53 118.78 71.03 8.23 119.37 69.96 7.38 119.07 3 0 1000.00 -999 ? >ASN~D 45 71.71 1.24 118.18 70.11 -0.16 118.19 70.91 0.54 118.19 2 0 1000.00 -999 ? >GLY~D 46 73.57 5.66 118.83 73.10 5.36 119.45 73.34 5.51 119.14 1 0 1000.00 -999 ? >SER~D 47 74.75 7.46 121.97 76.07 8.96 123.35 75.41 8.21 122.66 2 0 1000.00 -999 ? >MET?D 48 71.94 9.02 124.04 69.52 6.89 123.99 70.73 7.95 124.01 2 0 1000.00 -999 ? >ARG~D 49 75.84 14.46 126.21 75.88 17.33 125.01 75.86 15.90 125.61 2 0 1000.00 -999 ? >ALA~D 50 74.61 12.26 120.75 75.39 11.22 119.96 75.00 11.74 120.35 2 0 1000.00 -999 ? >MET?D 51 70.87 12.09 119.95 66.97 10.79 121.25 68.92 11.44 120.60 2 0 1000.00 -999 ? >THR~D 52 69.32 15.11 118.27 69.91 14.91 116.21 69.62 15.01 117.24 2 0 1000.00 -999 ? >ARG~D 53 63.92 19.89 119.65 60.99 20.64 118.98 62.45 20.26 119.32 2 0 1000.00 -999 ? >GLU~D 54 66.04 17.41 113.60 68.06 18.09 113.87 67.05 17.75 113.73 2 0 1000.00 -999 ? >GLN~D 55 68.17 11.63 115.20 70.10 10.82 115.58 69.14 11.22 115.39 2 0 1000.00 -999 ? >ALA~D 56 63.73 12.19 119.24 63.94 13.18 120.38 63.83 12.68 119.81 2 0 1000.00 -999 ? >ILE~D 57 60.66 14.66 116.35 60.01 15.93 115.94 60.33 15.29 116.15 3 0 1000.00 -999 ? >SER~D 58 60.95 10.38 115.02 62.54 8.80 114.02 61.74 9.59 114.52 2 0 1000.00 -999 ? >ILE~D 59 62.29 8.04 119.11 63.37 7.40 119.86 62.83 7.72 119.48 3 0 1000.00 -999 ? >TYR~D 60 58.64 11.48 121.37 59.80 12.08 123.83 59.22 11.78 122.60 3 0 1000.00 -999 ? >ARG~D 61 55.65 10.09 112.60 53.61 12.15 111.51 54.63 11.12 112.05 2 0 1000.00 -999 ? >LYS~D 62 56.55 5.47 116.71 61.73 4.42 113.18 59.14 4.95 114.94 2 0 1000.00 -999 ? >ALA~D 63 56.72 5.01 120.50 57.99 5.28 121.29 57.35 5.14 120.90 2 0 1000.00 -999 ? >PHE~D 64 53.01 9.60 122.55 50.76 10.88 123.61 51.89 10.24 123.08 3 0 1000.00 -999 ? >TRP~D 65 50.66 10.12 115.53 48.83 12.95 117.57 49.74 11.54 116.55 3 0 1000.00 -999 ? >GLU~D 66 52.64 5.83 114.31 54.37 5.57 113.10 53.51 5.70 113.71 2 0 1000.00 -999 ? >ARG~D 67 54.57 1.11 121.71 56.78 2.15 123.63 55.68 1.63 122.67 2 0 1000.00 -999 ? >TYR~D 68 50.52 3.96 123.64 52.16 2.23 125.07 51.34 3.10 124.35 3 0 1000.00 -999 ? >ARG~D 69 45.06 2.34 117.95 46.60 -0.33 117.91 45.83 1.00 117.93 2 0 1000.00 -999 ? >ALA~D 70 47.12 9.06 120.36 48.43 9.66 120.86 47.77 9.36 120.61 2 0 1000.00 -999 ? >ASP~D 71 45.98 10.47 115.86 45.62 8.49 115.21 45.80 9.48 115.54 2 0 1000.00 -999 ? >GLN~D 72 42.37 6.96 116.59 41.87 4.91 116.34 42.12 5.94 116.46 2 0 1000.00 -999 ? >MET?D 73 42.13 10.55 121.70 45.45 9.24 124.13 43.79 9.90 122.91 2 0 1000.00 -999 ? >PRO~D 74 39.26 13.01 123.98 40.96 13.28 122.55 40.11 13.14 123.26 3 0 1000.00 -999 ? >GLU~D 75 45.21 18.31 121.26 45.24 20.15 120.28 45.22 19.23 120.77 2 0 1000.00 -999 ? >ALA~D 76 43.85 17.49 125.91 42.70 18.22 126.64 43.28 17.85 126.28 2 0 1000.00 -999 ? >VAL~D 77 43.96 13.79 126.90 42.39 12.26 127.10 43.17 13.02 127.00 3 0 1000.00 -999 ? >ALA~D 78 46.83 13.17 124.50 46.81 13.42 122.95 46.82 13.29 123.73 2 0 1000.00 -999 ? >PHE~D 79 48.42 18.33 125.01 48.49 20.00 122.76 48.45 19.16 123.89 3 0 1000.00 -999 ? >GLN~D 80 46.73 16.29 130.68 45.47 16.63 132.37 46.10 16.46 131.52 2 0 1000.00 -999 ? >PHE~D 81 48.54 8.97 127.15 49.43 6.40 126.58 48.99 7.68 126.87 3 0 1000.00 -999 ? >PHE~D 82 53.96 13.56 125.36 56.62 13.99 124.52 55.29 13.78 124.94 3 0 1000.00 -999 ? >ASP~D 83 52.65 14.94 130.75 53.76 15.85 132.29 53.21 15.39 131.52 2 0 1000.00 -999 ? >ALA~D 84 52.63 10.68 131.96 51.22 10.09 132.13 51.93 10.39 132.05 2 0 1000.00 -999 ? >CYH~D 85 54.56 8.48 129.44 52.83 7.54 127.41 53.70 8.01 128.42 2 0 1000.00 -999 ? >VAL~D 86 57.66 10.65 129.71 58.29 12.40 128.56 57.98 11.52 129.14 3 0 1000.00 -999 ? >ASN~D 87 56.44 11.73 134.29 56.44 13.86 134.05 56.44 12.79 134.17 2 0 1000.00 -999 ? >HIS~D 88 54.42 8.34 135.58 53.72 9.91 136.77 54.07 9.13 136.18 3 0 1000.00 -999 ? >GLY~D 89 57.14 5.13 131.41 56.40 5.56 131.49 56.77 5.35 131.45 1 0 1000.00 -999 ? >TYR~D 90 55.98 4.87 126.43 57.14 6.97 125.02 56.56 5.92 125.72 3 0 1000.00 -999 ? >GLY~D 91 53.42 0.94 130.01 53.49 1.68 130.36 53.46 1.31 130.18 1 0 1000.00 -999 ? >ASN~D 92 53.81 3.18 134.29 55.07 1.67 135.17 54.44 2.43 134.73 2 0 1000.00 -999 ? >ALA~D 93 51.01 5.58 131.78 51.69 6.67 130.88 51.35 6.12 131.33 2 0 1000.00 -999 ? >ALA~D 94 48.95 3.43 129.43 49.52 2.41 128.42 49.23 2.92 128.93 2 0 1000.00 -999 ? >ARG~D 95 49.50 -2.02 133.12 52.55 -1.71 132.82 51.02 -1.87 132.97 2 0 1000.00 -999 ? >MET?D 96 46.96 4.47 134.24 50.23 6.80 135.74 48.60 5.64 134.99 2 0 1000.00 -999 ? >LEU~D 97 45.44 6.04 129.92 44.64 7.60 128.65 45.04 6.82 129.28 3 0 1000.00 -999 ? >GLN~D 98 44.08 0.98 129.29 45.03 -0.87 128.87 44.56 0.05 129.08 2 0 1000.00 -999 ? >ARG~D 99 44.62 0.97 137.33 47.55 1.69 136.92 46.08 1.33 137.12 2 0 1000.00 -999 ? >ALA~D 100 40.86 6.05 134.41 41.72 7.23 133.98 41.29 6.64 134.20 2 0 1000.00 -999 ? >ALA~D 101 38.72 5.03 131.39 39.27 4.78 129.99 38.99 4.90 130.69 2 0 1000.00 -999 ? >GLY~D 102 37.22 2.05 133.24 37.71 1.94 132.58 37.47 1.99 132.91 1 0 1000.00 -999 ? >VAL~D 103 38.64 -0.69 130.99 39.04 0.45 129.13 38.84 -0.12 130.06 3 0 1000.00 -999 ? >PRO~D 104 39.09 -5.11 131.01 40.28 -3.29 131.61 39.69 -4.20 131.31 3 0 1000.00 -999 ? >ASP~D 105 44.72 -1.33 133.23 44.90 -2.20 135.14 44.81 -1.76 134.18 2 0 1000.00 -999 ? >ASP~D 106 45.76 -5.81 129.16 44.99 -5.08 127.31 45.38 -5.45 128.23 2 0 1000.00 -999 ? >GLY~D 107 48.57 -1.91 128.47 47.92 -2.14 128.07 48.24 -2.02 128.27 1 0 1000.00 -999 ? >VAL~D 108 47.04 -2.06 124.98 46.97 -3.86 123.70 47.00 -2.96 124.34 3 0 1000.00 -999 ? >ILE~D 109 46.01 2.51 123.81 45.22 3.19 124.81 45.61 2.85 124.31 3 0 1000.00 -999 ? >GLY~D 110 43.12 -0.45 121.10 42.74 -0.03 121.75 42.93 -0.24 121.42 1 0 1000.00 -999 ? >ALA~D 111 39.44 -0.36 120.29 38.76 -1.38 119.36 39.10 -0.87 119.82 2 0 1000.00 -999 ? >VAL~D 112 37.99 -0.96 123.75 37.51 -2.71 124.97 37.75 -1.84 124.36 3 0 1000.00 -999 ? >SER~D 113 40.29 1.60 125.45 42.28 0.38 126.18 41.29 0.99 125.82 2 0 1000.00 -999 ? >LEU~D 114 40.20 4.11 121.34 42.19 4.72 120.70 41.19 4.42 121.02 3 0 1000.00 -999 ? >LYS~D 115 35.88 3.83 122.82 30.77 2.22 122.39 33.33 3.03 122.61 2 0 1000.00 -999 ? >ALA~D 116 35.97 4.34 126.64 36.62 3.37 127.64 36.29 3.86 127.14 2 0 1000.00 -999 ? >ILE~D 117 39.80 7.16 125.64 41.23 7.29 125.59 40.52 7.23 125.62 3 0 1000.00 -999 ? >ASN~D 118 36.25 8.66 122.27 38.11 9.17 121.38 37.18 8.92 121.83 2 0 1000.00 -999 ? >SER~D 119 32.88 8.11 125.46 32.37 6.05 124.37 32.63 7.08 124.91 2 0 1000.00 -999 ? >LEU~D 120 34.67 9.07 129.86 34.62 7.36 131.19 34.65 8.22 130.52 3 0 1000.00 -999 ? >PRO~D 121 31.25 12.82 130.71 33.10 12.58 129.45 32.17 12.70 130.08 3 0 1000.00 -999 ? >GLU~D 122 38.67 15.82 127.92 39.19 16.87 126.16 38.93 16.35 127.04 2 0 1000.00 -999 ? >ASN~D 123 36.03 17.26 133.04 33.97 16.77 133.30 35.00 17.02 133.17 2 0 1000.00 -999 ? >ASP~D 124 34.41 12.10 133.82 32.65 13.15 134.36 33.53 12.63 134.09 2 0 1000.00 -999 ? >LEU~D 125 38.57 10.76 130.91 39.78 9.27 129.85 39.18 10.02 130.38 3 0 1000.00 -999 ? >LEU~D 126 41.31 14.73 132.63 42.41 15.01 130.77 41.86 14.87 131.70 3 0 1000.00 -999 ? >LEU~D 127 38.53 13.90 137.43 37.83 14.49 139.41 38.18 14.19 138.42 3 0 1000.00 -999 ? >ARG~D 128 37.09 7.91 136.59 36.96 4.85 136.00 37.03 6.38 136.30 2 0 1000.00 -999 ? >PHE~D 129 45.25 10.19 133.18 47.71 9.68 131.98 46.48 9.94 132.58 3 0 1000.00 -999 ? >ASN~D 130 45.12 14.06 137.41 45.74 14.93 135.61 45.43 14.49 136.51 2 0 1000.00 -999 ? >ALA~D 131 44.24 10.67 140.47 42.80 10.30 140.79 43.52 10.48 140.63 2 0 1000.00 -999 ? >GLU~D 132 44.13 6.09 137.74 43.97 4.31 138.96 44.05 5.20 138.35 2 0 1000.00 -999 ? >ARG~D 133 49.36 11.70 135.45 51.86 13.16 134.44 50.61 12.43 134.95 2 0 1000.00 -999 ? >LEU~D 134 48.17 11.76 142.58 47.97 13.91 142.61 48.07 12.83 142.59 3 0 1000.00 -999 ? >VAL~D 135 48.87 7.38 143.48 47.24 5.99 143.87 48.05 6.69 143.68 3 0 1000.00 -999 ? >PHE~D 136 52.83 5.28 139.20 55.04 3.95 138.16 53.93 4.62 138.68 3 0 1000.00 -999 ? >TYR~D 137 55.40 11.02 141.34 57.70 12.66 141.47 56.55 11.84 141.40 3 0 1000.00 -999 ? >THR~D 138 53.90 8.97 145.70 52.17 10.29 145.75 53.04 9.63 145.72 2 0 1000.00 -999 ? >LYS~D 139 54.25 5.70 145.53 51.46 0.68 143.43 52.85 3.19 144.48 2 0 1000.00 -999 ? >GLY~D 141 59.10 3.06 147.13 59.06 3.86 147.15 59.08 3.46 147.14 1 0 1000.00 -999 ? >THR~D 142 60.38 6.03 145.10 59.38 5.53 143.23 59.88 5.78 144.17 2 0 1000.00 -999 ? >PHE~D 143 57.28 11.11 147.03 56.71 13.83 147.29 56.99 12.47 147.16 3 0 1000.00 -999 ? >THR~D 144 61.32 12.16 147.62 63.02 11.69 146.33 62.17 11.92 146.98 2 0 1000.00 -999 ? >SER~D 145 61.05 15.80 148.76 63.28 16.26 149.63 62.17 16.03 149.19 2 0 1000.00 -999 ? >PHE~D 146 64.86 16.19 145.58 67.10 16.23 147.24 65.98 16.21 146.41 3 0 1000.00 -999 ? >GLY~D 147 59.01 15.62 143.94 59.01 16.10 144.55 59.01 15.86 144.25 1 0 1000.00 -999 ? >LYS~D 148 56.76 18.13 145.74 58.73 17.29 150.66 57.75 17.71 148.20 2 0 1000.00 -999 ? >GLY~D 149 56.65 20.34 142.60 56.43 19.55 142.69 56.54 19.95 142.65 1 0 1000.00 -999 ? >TRP~D 150 55.76 14.88 138.15 52.84 12.82 139.74 54.30 13.85 138.94 3 0 1000.00 -999 ? >VAL~D 151 52.58 16.64 143.01 52.49 15.53 144.90 52.53 16.08 143.95 3 0 1000.00 -999 ? >ARG~D 152 52.32 23.93 143.84 50.30 26.25 144.31 51.31 25.09 144.08 2 0 1000.00 -999 ? >ARG~D 153 53.56 20.00 136.29 53.77 17.15 135.14 53.67 18.58 135.71 2 0 1000.00 -999 ? >VAL~D 154 49.16 17.10 138.94 49.86 15.15 138.40 49.51 16.12 138.67 3 0 1000.00 -999 ? >ALA~D 155 46.78 17.98 141.80 47.19 18.34 143.25 46.98 18.16 142.53 2 0 1000.00 -999 ? >GLN~D 156 47.77 23.07 140.59 49.34 24.37 139.98 48.56 23.72 140.28 2 0 1000.00 -999 ? >ASN~D 157 45.91 18.00 136.27 47.53 18.70 135.11 46.72 18.35 135.69 2 0 1000.00 -999 ? >LEU~D 158 43.26 16.25 140.35 42.07 14.92 141.54 42.67 15.59 140.94 3 0 1000.00 -999 ? >ILE~D 159 41.92 21.38 141.31 42.19 22.18 142.37 42.06 21.78 141.84 3 0 1000.00 -999 ? >HIS~D 160 41.02 22.81 134.93 40.18 24.06 133.47 40.60 23.44 134.20 3 0 1000.00 -999 ? >ALA~D 161 39.10 18.39 135.93 39.90 17.14 135.64 39.50 17.76 135.78 2 0 1000.00 -999 ? >SER~D 162 36.80 18.14 138.98 37.41 19.67 140.79 37.11 18.91 139.88 2 0 1000.00 -999 ? >ALA~D 163 34.30 20.60 137.46 34.38 22.07 137.84 34.34 21.34 137.65 2 0 1000.00 -999 ? >ASP~D 164 31.53 20.92 133.51 30.33 22.36 134.50 30.93 21.64 134.00 2 0 1000.00 -999 ? >ASN~D 165 35.59 22.85 130.19 36.05 24.23 128.57 35.82 23.54 129.38 2 0 1000.00 -999 ?