REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-JAN-09 3FY6 COMPND INTEGRON CASSETTE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; SOURCE 3 ORGANISM_TAXID: 666; SOURCE 4 STRAIN: OPVCH_OP8A; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: P15TV-L AUTHOR C.N.DESHPANDE,V.SURESHAN,S.J.HARROP,Y.BOUCHER,X.XU,H.CUI,A.EDWARDS, AUTHOR 2 A.SAVCHENKO,A.JOACHIMIAK,K.TAN,H.W.STOKES,P.M.G.CURMI,B.C.MABBUTT, AUTHOR 3 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 28 8 HET MSE A 32 8 HET MSE A 58 8 HET MSE B 1 8 HET MSE B 28 8 HET MSE B 32 8 HET MSE B 58 8 HET MSE C 1 8 HET MSE C 28 8 HET MSE C 32 8 HET MSE C 58 8 HET MSE D 1 8 HET MSE D 28 8 HET MSE D 32 8 HET MSE D 58 8 >MET?A 1 -7.84 48.76 79.08 -8.69 45.15 79.14 -8.27 46.95 79.11 2 0 1000.00 -999 ? >THR^A 2 -7.50 47.01 75.72 -7.20 48.76 74.49 -7.35 47.88 75.10 2 0 1000.00 -999 ? >GLU^A 3 -6.33 41.33 75.01 -7.48 39.92 76.09 -6.90 40.63 75.55 2 0 1000.00 -999 ? >VAL^A 4 -4.41 43.23 71.00 -3.31 44.89 70.09 -3.86 44.06 70.55 3 0 1000.00 -999 ? >ASN^A 5 -5.34 38.86 69.17 -6.24 38.05 70.92 -5.79 38.46 70.04 2 0 1000.00 -999 ? >LEU^A 6 0.30 40.04 67.88 0.59 42.19 68.05 0.44 41.12 67.97 3 0 1000.00 -999 ? >ASN^A 7 -1.21 36.36 63.76 -3.20 36.88 64.33 -2.21 36.62 64.05 2 0 1000.00 -999 ? >ILE^A 8 4.19 35.50 66.25 5.08 36.69 66.05 4.63 36.09 66.15 3 0 1000.00 -999 ? >TYR^A 9 4.88 31.33 60.44 5.12 28.76 59.37 5.00 30.04 59.90 3 0 1000.00 -999 ? >SER^A 10 6.26 29.69 64.28 6.40 28.10 66.11 6.33 28.90 65.19 2 0 1000.00 -999 ? >PRO.A 11 9.87 28.95 62.08 8.06 27.75 62.64 8.97 28.35 62.36 3 0 1000.00 -999 ? >ARG.A 12 9.03 24.68 69.16 9.04 23.61 72.04 9.04 24.14 70.60 2 0 1000.00 -999 ? >TRP.A 13 4.77 26.32 68.22 4.90 22.78 69.92 4.83 24.55 69.07 3 0 1000.00 -999 ? >GLY.A 14 3.82 25.31 61.47 3.46 25.66 62.11 3.64 25.48 61.79 1 0 1000.00 -999 ? >ARG^A 15 -0.50 26.48 65.42 -2.68 28.34 66.52 -1.59 27.41 65.97 2 0 1000.00 -999 ? >HIS^A 16 0.50 33.15 61.47 1.27 33.63 59.58 0.88 33.39 60.52 3 0 1000.00 -999 ? >GLU^A 17 2.65 29.85 67.78 1.50 28.28 68.61 2.08 29.07 68.20 2 0 1000.00 -999 ? >THR^A 18 -1.41 34.09 69.00 -3.58 34.23 68.96 -2.49 34.16 68.98 2 0 1000.00 -999 ? >TYR^A 19 2.90 36.22 70.84 5.04 34.44 70.71 3.97 35.33 70.77 3 0 1000.00 -999 ? >ILE^A 20 -3.14 37.66 74.27 -4.47 37.11 74.45 -3.80 37.39 74.36 3 0 1000.00 -999 ? >VAL^A 21 -1.06 41.89 74.44 0.37 43.14 73.38 -0.34 42.51 73.91 3 0 1000.00 -999 ? >GLU^A 22 -4.53 41.60 78.45 -5.41 41.10 80.31 -4.97 41.35 79.38 2 0 1000.00 -999 ? >LEU^A 23 -2.71 48.05 76.48 -1.39 47.96 74.79 -2.05 48.01 75.63 3 0 1000.00 -999 ? >HIS.A 24 -4.26 46.64 82.15 -5.43 44.90 82.09 -4.84 45.77 82.12 3 0 1000.00 -999 ? >LYS.A 25 -2.71 52.22 82.34 -2.32 56.38 85.53 -2.51 54.30 83.93 2 0 1000.00 -999 ? >ASP.A 26 -0.81 50.50 86.36 -1.86 52.09 87.24 -1.33 51.30 86.80 2 0 1000.00 -999 ? >TYR^A 27 -0.11 46.01 84.30 -2.54 44.65 84.48 -1.33 45.33 84.39 3 0 1000.00 -999 ? >MET?A 28 1.30 45.79 79.97 3.06 46.10 76.02 2.18 45.94 77.99 2 0 1000.00 -999 ? >GLU^A 29 0.43 41.63 82.06 -0.61 40.34 83.37 -0.09 40.98 82.71 2 0 1000.00 -999 ? >ILE^A 30 3.39 40.06 75.98 4.19 40.67 75.11 3.79 40.36 75.54 3 0 1000.00 -999 ? >SER^A 31 0.84 36.17 76.79 -0.58 36.46 78.73 0.13 36.31 77.76 2 0 1000.00 -999 ? >MET?A 32 1.64 33.20 74.59 2.71 30.93 72.03 2.18 32.06 73.31 2 0 1000.00 -999 ? >GLY^A 33 -0.27 30.15 75.73 -0.06 30.85 76.13 -0.16 30.50 75.93 1 0 1000.00 -999 ? >ALA^A 34 0.50 29.60 79.40 0.74 28.22 79.98 0.62 28.91 79.69 2 0 1000.00 -999 ? >VAL^A 35 3.39 32.09 79.54 5.45 31.67 78.98 4.42 31.88 79.26 3 0 1000.00 -999 ? >THR^A 36 2.98 35.73 80.54 1.04 36.45 81.21 2.01 36.09 80.88 2 0 1000.00 -999 ? >ILE^A 37 6.80 38.61 79.84 7.48 38.30 78.58 7.14 38.45 79.21 3 0 1000.00 -999 ? >LYS^A 38 4.87 41.87 82.28 1.10 43.54 87.07 2.98 42.70 84.68 2 0 1000.00 -999 ? >ALA^A 39 6.05 45.47 82.07 6.32 46.14 80.73 6.18 45.80 81.40 2 0 1000.00 -999 ? >THR^A 40 5.04 47.75 84.94 5.55 46.55 86.65 5.30 47.15 85.79 2 0 1000.00 -999 ? >TYR^A 41 3.86 53.78 83.93 4.34 56.50 83.61 4.10 55.14 83.77 3 0 1000.00 -999 ? >SER^A 42 6.70 53.69 87.10 9.09 53.29 86.81 7.89 53.49 86.96 2 0 1000.00 -999 ? >GLU^A 43 4.22 58.33 88.61 3.61 59.43 86.90 3.92 58.88 87.75 2 0 1000.00 -999 ? >ASN^A 44 10.46 59.02 88.78 9.10 60.42 89.62 9.78 59.72 89.20 2 0 1000.00 -999 ? >GLN^A 45 13.22 55.09 87.71 14.09 53.65 89.03 13.65 54.37 88.37 2 0 1000.00 -999 ? >ASP^A 46 12.79 52.84 81.85 13.71 54.28 80.63 13.25 53.56 81.24 2 0 1000.00 -999 ? >PRO^A 47 8.19 51.39 80.72 9.43 51.11 82.56 8.81 51.25 81.64 3 0 1000.00 -999 ? >GLU^A 48 10.77 46.56 87.14 12.58 47.59 87.49 11.67 47.07 87.31 2 0 1000.00 -999 ? >TRP^A 49 10.40 46.62 79.90 7.74 44.66 77.79 9.07 45.64 78.85 3 0 1000.00 -999 ? >SER^A 50 10.29 40.75 83.34 9.34 39.97 81.27 9.82 40.36 82.30 2 0 1000.00 -999 ? >GLU^A 51 15.14 39.86 85.08 16.01 39.04 86.82 15.58 39.45 85.95 2 0 1000.00 -999 ? >GLU^A 52 11.22 34.55 79.96 12.67 33.08 80.31 11.94 33.82 80.13 2 0 1000.00 -999 ? >THR^A 53 12.22 38.88 77.46 14.26 39.18 76.81 13.24 39.03 77.13 2 0 1000.00 -999 ? >LEU^A 54 9.33 40.09 73.81 7.49 40.21 72.71 8.41 40.15 73.26 3 0 1000.00 -999 ? >GLN^A 55 14.01 39.61 71.70 13.24 41.27 72.84 13.62 40.44 72.27 2 0 1000.00 -999 ? >ASP^A 56 13.33 34.72 76.47 15.24 35.47 77.02 14.29 35.10 76.74 2 0 1000.00 -999 ? >ILE^A 57 8.26 34.00 75.37 7.60 35.12 76.18 7.93 34.56 75.78 3 0 1000.00 -999 ? >MET?A 58 9.58 33.82 70.91 8.55 37.49 69.01 9.07 35.65 69.96 2 0 1000.00 -999 ? >ASN^A 59 14.11 31.99 71.60 15.31 33.64 70.92 14.71 32.82 71.26 2 0 1000.00 -999 ? >ASN^A 60 10.04 29.08 73.56 11.31 28.95 75.26 10.67 29.01 74.41 2 0 1000.00 -999 ? >ASP^A 61 7.49 30.15 68.86 5.80 29.87 70.12 6.65 30.01 69.49 2 0 1000.00 -999 ? >SER^A 62 11.80 29.02 67.01 11.97 26.60 66.82 11.88 27.81 66.91 2 0 1000.00 -999 ? >VAL^A 63 11.28 32.71 66.22 9.32 33.68 65.90 10.30 33.20 66.06 3 0 1000.00 -999 ? >TYR^A 64 15.68 33.03 66.01 15.77 30.35 66.77 15.72 31.69 66.39 3 0 1000.00 -999 ? >PRO^A 65 12.04 37.88 68.44 13.14 37.97 66.47 12.59 37.93 67.45 3 0 1000.00 -999 ? >PRO^A 66 13.68 42.41 64.22 14.52 41.28 65.97 14.10 41.84 65.10 3 0 1000.00 -999 ? >GLU^A 67 18.16 43.53 71.22 17.63 42.50 73.00 17.89 43.02 72.11 2 0 1000.00 -999 ? >ILE^A 68 14.82 47.10 68.67 14.39 48.24 67.87 14.61 47.67 68.27 3 0 1000.00 -999 ? >THR^A 69 11.15 44.25 69.33 10.44 42.51 68.26 10.80 43.38 68.80 2 0 1000.00 -999 ? >GLN^A 70 10.58 44.01 75.55 11.42 42.63 76.94 11.00 43.32 76.25 2 0 1000.00 -999 ? >ASN^A 71 12.65 48.61 72.78 12.78 50.72 73.00 12.72 49.66 72.89 2 0 1000.00 -999 ? >LEU^A 72 8.81 48.01 68.87 10.13 48.72 67.30 9.47 48.36 68.09 3 0 1000.00 -999 ? >PHE^A 73 5.58 44.60 71.89 4.88 42.53 70.15 5.23 43.57 71.02 3 0 1000.00 -999 ? >GLN^A 74 8.46 50.52 76.83 10.41 50.63 77.69 9.43 50.58 77.26 2 0 1000.00 -999 ? >HIS^A 75 7.39 54.01 71.07 7.07 55.97 70.37 7.23 54.99 70.72 3 0 1000.00 -999 ? >ALA^A 76 3.36 51.65 71.51 2.97 50.43 70.69 3.16 51.04 71.10 2 0 1000.00 -999 ? >TRP^A 77 0.86 50.18 77.85 3.75 50.16 80.51 2.31 50.17 79.18 3 0 1000.00 -999 ? >LEU^A 78 5.03 54.54 76.66 6.20 53.85 78.35 5.61 54.19 77.51 3 0 1000.00 -999 ? >GLU^A 79 3.97 56.67 71.99 4.22 58.69 72.58 4.09 57.68 72.28 2 0 1000.00 -999 ? >TRP^A 80 -4.07 52.60 73.58 -4.25 51.40 77.32 -4.16 52.00 75.45 3 0 1000.00 -999 ? >ARG^A 81 1.18 54.56 80.83 1.25 56.73 82.95 1.21 55.64 81.89 2 0 1000.00 -999 ? >LYS^A 82 -1.04 58.87 77.50 4.91 60.33 75.93 1.93 59.60 76.72 2 0 1000.00 -999 ? >GLY^A 83 -3.67 58.84 74.76 -2.90 58.94 74.59 -3.28 58.89 74.67 1 0 1000.00 -999 ? >ALA^A 84 -1.34 59.56 71.84 0.18 59.61 71.89 -0.58 59.58 71.87 2 0 1000.00 -999 ? >LEU^A 85 -1.95 55.22 70.06 -0.21 54.90 68.79 -1.08 55.06 69.42 3 0 1000.00 -999 ? >ASP^A 86 -7.66 55.76 69.72 -7.59 55.47 67.62 -7.62 55.62 68.67 2 0 1000.00 -999 ? >ASN^A 87 -8.69 50.98 71.14 -8.99 51.31 73.22 -8.84 51.14 72.18 2 0 1000.00 -999 ? >ASP^A 88 -8.51 51.56 65.88 -8.65 50.35 64.15 -8.58 50.95 65.01 2 0 1000.00 -999 ? >GLU^A 89 -4.54 55.34 65.77 -4.32 57.31 66.53 -4.43 56.33 66.15 2 0 1000.00 -999 ? >VAL^A 90 -2.31 50.87 69.01 -2.43 50.21 71.10 -2.37 50.54 70.06 3 0 1000.00 -999 ? >THR^A 91 -3.68 47.72 67.39 -5.57 46.70 67.39 -4.63 47.21 67.39 2 0 1000.00 -999 ? >ARG^A 92 -3.91 47.74 61.58 -2.49 46.00 59.48 -3.20 46.87 60.53 2 0 1000.00 -999 ? >GLU^A 93 0.74 52.39 65.47 1.51 52.86 63.53 1.13 52.62 64.50 2 0 1000.00 -999 ? >LEU^A 94 0.81 46.10 68.30 1.44 46.56 70.32 1.13 46.33 69.31 3 0 1000.00 -999 ? >GLU^A 95 -2.13 44.01 64.27 -4.09 44.11 63.42 -3.11 44.06 63.84 2 0 1000.00 -999 ? >LEU^A 96 3.23 47.71 61.64 2.11 48.82 60.11 2.67 48.26 60.88 3 0 1000.00 -999 ? >VAL^A 97 5.60 44.97 64.51 6.40 45.67 66.39 6.00 45.32 65.45 3 0 1000.00 -999 ? >ALA^A 98 4.21 41.42 64.26 2.78 40.96 64.60 3.50 41.19 64.43 2 0 1000.00 -999 ? >GLN^A 99 3.86 42.84 58.18 3.01 44.53 57.19 3.44 43.68 57.69 2 0 1000.00 -999 ? >TRP^A 100 10.76 43.93 60.23 12.56 45.50 63.35 11.66 44.71 61.79 3 0 1000.00 -999 ? >VAL^A 101 8.78 39.74 62.90 8.60 39.23 65.01 8.69 39.48 63.95 3 0 1000.00 -999 ? >ASN^A 102 5.55 37.46 59.97 4.34 36.86 61.65 4.94 37.16 60.81 2 0 1000.00 -999 ? >LYS^A 103 9.16 38.93 57.54 6.81 44.31 55.16 7.98 41.62 56.35 2 0 1000.00 -999 ? >VAL^A 104 12.33 38.30 59.56 13.23 39.30 61.28 12.78 38.80 60.42 3 0 1000.00 -999 ? >THR^A 105 11.35 34.66 60.13 9.99 33.67 61.49 10.67 34.17 60.81 2 0 1000.00 -999 ? >GLU^A 106 9.33 34.78 54.21 7.99 36.12 53.23 8.66 35.45 53.72 2 0 1000.00 -999 ? >ALA^A 107 13.86 35.66 55.42 14.08 37.17 55.33 13.97 36.41 55.38 2 0 1000.00 -999 ? >LYS^A 108 15.94 33.58 57.86 14.55 29.23 61.61 15.25 31.40 59.74 2 0 1000.00 -999 ? >PRO^A 109 20.33 33.42 57.60 18.59 32.40 56.62 19.46 32.91 57.11 3 0 1000.00 -999 ? >ASN^A 110 16.69 28.75 53.89 15.62 26.91 53.81 16.16 27.83 53.85 2 0 1000.00 -999 ? >SER^A 111 21.28 27.14 53.50 23.14 27.92 54.86 22.21 27.53 54.18 2 0 1000.00 -999 ? >ASP^A 112 22.28 22.39 53.83 20.81 21.63 52.50 21.54 22.01 53.17 2 0 1000.00 -999 ? >PHE^A 113 26.49 26.09 57.76 28.10 26.73 59.94 27.29 26.41 58.85 3 0 1000.00 -999 ? >TRP^A 114 23.44 30.30 57.13 25.43 30.66 60.51 24.44 30.48 58.82 3 0 1000.00 -999 ? >ARG^A 115 17.74 24.45 55.27 15.07 22.95 55.51 16.40 23.70 55.39 2 0 1000.00 -999 ? >LYS^A 116 21.18 22.45 60.85 24.18 17.88 61.77 22.68 20.16 61.31 2 0 1000.00 -999 ? >TYR^A 117 23.30 26.88 64.43 24.22 28.00 66.79 23.76 27.44 65.61 3 0 1000.00 -999 ? >PHE^A 118 19.07 29.50 63.57 19.30 31.73 61.88 19.18 30.61 62.72 3 0 1000.00 -999 ? >ARG^B -7 22.77 72.15 65.49 19.91 71.98 66.55 21.34 72.06 66.02 2 0 1000.00 -999 ? >GLU^B -6 29.68 76.11 67.76 28.81 74.66 69.01 29.24 75.38 68.38 2 0 1000.00 -999 ? >ASN^B -5 31.92 71.90 65.90 31.83 72.35 67.98 31.87 72.13 66.94 2 0 1000.00 -999 ? >LEU^B -4 29.22 71.46 61.29 29.13 69.40 62.01 29.18 70.43 61.65 3 0 1000.00 -999 ? >TYR^B -3 28.42 77.34 62.40 25.95 77.37 63.66 27.19 77.36 63.03 3 0 1000.00 -999 ? >PHE^B -2 32.21 79.37 59.42 31.11 81.03 61.35 31.66 80.20 60.39 3 0 1000.00 -999 ? >GLN^B -1 29.86 72.70 56.62 28.89 71.05 57.57 29.37 71.88 57.09 2 0 1000.00 -999 ? >GLY^B 0 29.57 75.93 54.06 30.24 75.93 53.79 29.91 75.93 53.92 1 0 1000.00 -999 ? >MET?B 1 30.38 75.31 50.44 31.14 74.93 47.17 30.76 75.12 48.80 2 0 1000.00 -999 ? >THR^B 2 29.75 71.80 49.19 28.90 70.10 50.24 29.32 70.95 49.71 2 0 1000.00 -999 ? >GLU^B 3 29.09 70.64 43.33 30.21 71.85 42.00 29.65 71.25 42.66 2 0 1000.00 -999 ? >VAL^B 4 26.63 67.21 45.50 25.52 66.46 47.22 26.08 66.84 46.36 3 0 1000.00 -999 ? >ASN^B 5 27.44 64.90 41.36 28.61 66.55 40.67 28.03 65.73 41.02 2 0 1000.00 -999 ? >LEU^B 6 21.77 63.89 42.55 21.54 64.24 44.69 21.66 64.06 43.62 3 0 1000.00 -999 ? >ASN^B 7 23.30 59.62 39.02 25.28 60.19 39.52 24.29 59.90 39.27 2 0 1000.00 -999 ? >ILE^B 8 18.02 62.29 38.13 17.15 62.13 39.24 17.58 62.21 38.69 3 0 1000.00 -999 ? >TYR^B 9 16.88 56.36 34.32 16.34 55.21 31.84 16.61 55.78 33.08 3 0 1000.00 -999 ? >SER^B 10 15.84 60.34 32.66 15.77 61.94 30.84 15.80 61.14 31.75 2 0 1000.00 -999 ? >PRO^B 11 12.02 58.30 32.75 13.64 58.62 31.24 12.83 58.46 31.99 3 0 1000.00 -999 ? >ARG^B 12 13.20 64.65 27.26 13.13 67.32 25.76 13.16 65.99 26.51 2 0 1000.00 -999 ? >TRP^B 13 17.34 63.69 28.49 16.83 64.78 24.75 17.08 64.24 26.62 3 0 1000.00 -999 ? >GLY^B 14 17.25 56.75 28.44 17.73 57.37 28.68 17.49 57.06 28.56 1 0 1000.00 -999 ? >ARG^B 15 22.07 60.35 28.75 24.84 60.15 27.49 23.45 60.25 28.12 2 0 1000.00 -999 ? >HIS^B 16 21.56 57.17 35.71 20.82 55.37 36.49 21.19 56.27 36.10 3 0 1000.00 -999 ? >GLU^B 17 19.71 63.29 32.21 21.04 63.72 30.61 20.38 63.51 31.41 2 0 1000.00 -999 ? >THR^B 18 23.61 64.65 36.56 25.76 64.54 36.77 24.68 64.59 36.67 2 0 1000.00 -999 ? >TYR^B 19 19.30 66.67 38.62 17.11 66.46 36.92 18.21 66.57 37.77 3 0 1000.00 -999 ? >ILE^B 20 25.29 70.18 39.84 26.63 70.41 39.34 25.96 70.29 39.59 3 0 1000.00 -999 ? >VAL^B 21 23.28 70.55 44.08 21.89 69.52 45.40 22.59 70.04 44.74 3 0 1000.00 -999 ? >GLU^B 22 26.50 74.32 43.11 27.44 76.00 42.21 26.97 75.16 42.66 2 0 1000.00 -999 ? >LEU^B 23 25.09 72.79 49.92 23.61 71.21 49.98 24.35 72.00 49.95 3 0 1000.00 -999 ? >HIS^B 24 26.69 78.39 48.44 27.87 78.22 46.72 27.28 78.31 47.58 3 0 1000.00 -999 ? >LYS^B 25 24.82 78.66 53.97 25.53 82.42 58.10 25.18 80.54 56.03 2 0 1000.00 -999 ? >ASP^B 26 23.51 82.70 51.65 24.85 83.67 52.97 24.18 83.19 52.31 2 0 1000.00 -999 ? >TYR^B 27 22.68 80.35 47.59 25.11 80.47 46.22 23.90 80.41 46.90 3 0 1000.00 -999 ? >MET?B 28 21.16 76.07 47.58 19.26 72.22 48.16 20.21 74.14 47.87 2 0 1000.00 -999 ? >GLU^B 29 22.08 78.25 43.10 23.30 79.30 41.72 22.69 78.77 42.41 2 0 1000.00 -999 ? >ILE^B 30 18.85 72.14 42.30 18.15 71.15 43.01 18.50 71.65 42.66 3 0 1000.00 -999 ? >SER^B 31 21.25 72.57 38.23 22.67 74.47 38.79 21.96 73.52 38.51 2 0 1000.00 -999 ? >MET?B 32 20.62 70.16 35.40 19.69 67.90 32.91 20.15 69.03 34.16 2 0 1000.00 -999 ? >GLY^B 33 22.67 71.12 32.40 22.42 71.55 33.08 22.55 71.33 32.74 1 0 1000.00 -999 ? >ALA^B 34 21.75 74.75 31.85 21.65 75.22 30.41 21.70 74.98 31.13 2 0 1000.00 -999 ? >VAL^B 35 18.66 75.27 34.00 16.61 74.86 33.42 17.63 75.06 33.71 3 0 1000.00 -999 ? >THR^B 36 19.16 76.39 37.60 21.13 77.10 38.16 20.15 76.75 37.88 2 0 1000.00 -999 ? >ILE^B 37 15.58 75.87 40.68 15.00 74.51 40.40 15.29 75.19 40.54 3 0 1000.00 -999 ? >LYS^B 38 17.58 78.29 43.86 20.60 83.50 43.76 19.09 80.90 43.81 2 0 1000.00 -999 ? >ALA^B 39 16.39 78.30 47.44 16.11 77.04 48.22 16.25 77.67 47.83 2 0 1000.00 -999 ? >THR^B 40 17.58 81.13 49.67 17.29 82.82 48.37 17.43 81.98 49.02 2 0 1000.00 -999 ? >TYR^B 41 17.55 80.77 55.73 16.26 80.08 58.10 16.91 80.43 56.92 3 0 1000.00 -999 ? >SER^B 42 15.44 85.01 53.52 13.22 84.97 54.52 14.33 84.99 54.02 2 0 1000.00 -999 ? >GLU^B 43 16.62 90.33 56.59 16.93 92.30 55.85 16.77 91.31 56.22 2 0 1000.00 -999 ? >ASN^B 44 11.46 87.07 57.00 10.17 88.20 58.28 10.82 87.64 57.64 2 0 1000.00 -999 ? >GLN^B 45 15.68 84.67 60.22 16.91 84.14 61.88 16.30 84.40 61.05 2 0 1000.00 -999 ? >ASP^B 46 11.00 82.43 55.31 9.30 82.10 56.47 10.15 82.27 55.89 2 0 1000.00 -999 ? >PRO^B 47 12.92 77.60 54.49 13.10 79.67 53.65 13.01 78.63 54.07 3 0 1000.00 -999 ? >GLU^B 48 11.18 83.32 49.88 11.49 85.26 50.64 11.33 84.29 50.26 2 0 1000.00 -999 ? >TRP^B 49 11.85 76.64 48.15 14.52 74.35 46.43 13.18 75.50 47.29 3 0 1000.00 -999 ? >SER^B 50 12.83 80.63 42.72 14.09 78.80 41.79 13.46 79.71 42.26 2 0 1000.00 -999 ? >GLU^B 51 8.11 81.88 38.92 6.97 83.00 40.30 7.54 82.44 39.61 2 0 1000.00 -999 ? >GLU^B 52 12.52 76.54 36.69 11.29 76.77 34.99 11.91 76.65 35.84 2 0 1000.00 -999 ? >THR^B 53 10.74 74.49 40.66 8.59 74.38 40.71 9.66 74.43 40.68 2 0 1000.00 -999 ? >LEU^B 54 12.72 70.29 42.10 14.50 69.08 42.26 13.61 69.68 42.18 3 0 1000.00 -999 ? >GLN^B 55 7.45 69.12 40.83 7.56 67.00 40.73 7.51 68.06 40.78 2 0 1000.00 -999 ? >ASP^B 56 9.97 73.41 36.37 8.15 74.39 36.84 9.06 73.90 36.60 2 0 1000.00 -999 ? >ILE^B 57 14.59 70.81 36.71 15.99 71.23 37.00 15.29 71.02 36.86 3 0 1000.00 -999 ? >MET?B 58 12.53 67.05 36.23 13.23 65.46 40.12 12.88 66.26 38.18 2 0 1000.00 -999 ? >ASN^B 59 8.13 67.94 34.30 7.07 67.60 36.13 7.60 67.77 35.21 2 0 1000.00 -999 ? >ASN^B 60 12.45 69.38 31.33 12.84 70.12 29.39 12.65 69.75 30.36 2 0 1000.00 -999 ? >ASP^B 61 14.53 64.55 32.81 16.42 65.39 32.34 15.48 64.97 32.58 2 0 1000.00 -999 ? >SER^B 62 10.17 62.91 31.86 9.92 62.55 29.49 10.05 62.73 30.67 2 0 1000.00 -999 ? >VAL^B 63 10.79 62.35 35.56 12.68 62.06 36.59 11.74 62.21 36.08 3 0 1000.00 -999 ? >TYR^B 64 6.37 62.55 35.66 6.35 63.14 32.94 6.36 62.85 34.30 3 0 1000.00 -999 ? >PRO^B 65 10.36 64.19 40.83 8.75 62.62 40.73 9.56 63.40 40.78 3 0 1000.00 -999 ? >PRO^B 66 7.66 60.95 45.33 7.04 62.61 43.95 7.35 61.78 44.64 3 0 1000.00 -999 ? >GLU^B 67 3.76 68.36 45.03 4.68 69.21 43.34 4.22 68.78 44.19 2 0 1000.00 -999 ? >ILE^B 68 7.02 65.74 49.52 7.08 64.88 49.65 7.05 65.31 49.58 3 0 1000.00 -999 ? >THR^B 69 10.72 65.92 46.59 11.40 64.67 44.96 11.06 65.29 45.77 2 0 1000.00 -999 ? >GLN^B 70 11.79 72.06 45.86 10.83 73.59 44.73 11.31 72.82 45.30 2 0 1000.00 -999 ? >ASN^B 71 9.39 69.56 50.70 9.29 69.73 52.81 9.34 69.64 51.76 2 0 1000.00 -999 ? >LEU^B 72 13.17 65.58 50.31 11.85 64.01 51.09 12.51 64.79 50.70 3 0 1000.00 -999 ? >PHE^B 73 16.40 68.30 46.75 17.18 66.41 44.85 16.79 67.36 45.80 3 0 1000.00 -999 ? >GLN^B 74 13.66 73.62 52.39 11.77 74.58 52.33 12.71 74.10 52.36 2 0 1000.00 -999 ? >HIS^B 75 14.53 68.14 56.34 14.89 67.53 58.31 14.71 67.84 57.33 3 0 1000.00 -999 ? >ALA^B 76 18.59 68.34 53.79 18.97 67.54 52.55 18.78 67.94 53.17 2 0 1000.00 -999 ? >TRP^B 77 21.25 74.59 51.98 18.38 77.28 52.01 19.82 75.93 52.00 3 0 1000.00 -999 ? >LEU^B 78 16.88 73.47 56.45 15.72 75.16 55.69 16.30 74.32 56.07 3 0 1000.00 -999 ? >GLU^B 79 17.97 69.07 58.96 17.71 69.87 60.90 17.84 69.47 59.93 2 0 1000.00 -999 ? >TRP^B 80 26.08 70.19 54.89 26.42 73.80 53.34 26.25 72.00 54.11 3 0 1000.00 -999 ? >ARG^B 81 20.31 76.77 55.82 20.40 79.43 57.36 20.35 78.10 56.59 2 0 1000.00 -999 ? >LYS^B 82 22.88 74.73 60.69 17.23 72.80 62.77 20.05 73.76 61.73 2 0 1000.00 -999 ? >GLY^B 83 25.56 72.14 61.38 24.82 71.88 61.29 25.19 72.01 61.34 1 0 1000.00 -999 ? >ALA^B 84 23.28 69.13 61.90 21.75 69.14 61.91 22.52 69.13 61.90 2 0 1000.00 -999 ? >LEU^B 85 23.97 67.16 57.69 22.25 65.87 57.44 23.11 66.51 57.57 3 0 1000.00 -999 ? >ASP^B 86 29.69 66.81 58.27 29.72 64.72 57.97 29.70 65.77 58.12 2 0 1000.00 -999 ? >ASN^B 87 30.70 68.08 53.38 30.89 70.21 53.60 30.80 69.15 53.49 2 0 1000.00 -999 ? >ASP^B 88 30.64 62.81 54.26 30.46 60.80 53.60 30.55 61.81 53.93 2 0 1000.00 -999 ? >GLU^B 89 26.86 62.73 57.93 26.74 63.51 59.90 26.81 63.12 58.91 2 0 1000.00 -999 ? >VAL^B 90 24.26 65.63 53.42 24.37 67.67 52.62 24.32 66.65 53.02 3 0 1000.00 -999 ? >THR^B 91 25.69 63.87 50.36 27.60 63.85 49.36 26.64 63.86 49.86 2 0 1000.00 -999 ? >ARG^B 92 26.95 58.76 51.54 26.48 56.09 50.09 26.72 57.42 50.81 2 0 1000.00 -999 ? >GLU^B 93 21.25 62.24 55.13 20.42 60.34 55.69 20.84 61.29 55.41 2 0 1000.00 -999 ? >LEU^B 94 21.35 64.77 48.75 20.70 66.85 48.88 21.03 65.81 48.82 3 0 1000.00 -999 ? >GLU^B 95 24.18 60.46 46.94 26.03 59.44 47.13 25.11 59.95 47.03 2 0 1000.00 -999 ? >LEU^B 96 18.68 58.40 50.69 19.70 56.89 51.85 19.19 57.65 51.27 3 0 1000.00 -999 ? >VAL^B 97 16.41 61.03 47.72 15.63 62.97 48.30 16.02 62.00 48.01 3 0 1000.00 -999 ? >ALA^B 98 17.83 60.54 44.23 19.25 60.83 43.74 18.54 60.69 43.99 2 0 1000.00 -999 ? >GLN^B 99 17.85 54.48 45.80 18.84 53.19 47.18 18.35 53.84 46.49 2 0 1000.00 -999 ? >TRP^B 100 11.21 56.77 46.96 9.26 59.99 48.09 10.24 58.38 47.52 3 0 1000.00 -999 ? >VAL^B 101 13.20 59.30 42.63 13.42 61.39 42.02 13.31 60.34 42.32 3 0 1000.00 -999 ? >ASN^B 102 16.33 56.19 40.51 17.57 57.78 39.80 16.95 56.99 40.15 2 0 1000.00 -999 ? >LYS^B 103 12.81 53.78 42.04 15.19 51.79 47.55 14.00 52.79 44.80 2 0 1000.00 -999 ? >VAL^B 104 9.69 55.88 41.46 8.76 57.67 42.28 9.22 56.78 41.87 3 0 1000.00 -999 ? >THR^B 105 10.60 56.24 37.81 11.90 57.59 36.76 11.25 56.92 37.28 2 0 1000.00 -999 ? >GLU^B 106 12.70 50.38 38.17 13.90 49.49 39.68 13.30 49.93 38.93 2 0 1000.00 -999 ? >ALA^B 107 8.11 51.64 38.79 7.83 51.66 40.29 7.97 51.65 39.54 2 0 1000.00 -999 ? >LYS^B 108 6.10 53.75 36.32 7.70 57.26 32.02 6.90 55.50 34.17 2 0 1000.00 -999 ? >PRO^B 109 1.77 53.42 36.35 3.49 52.37 35.35 2.63 52.90 35.85 3 0 1000.00 -999 ? >ASN^B 110 5.46 49.97 31.56 5.85 48.17 32.63 5.65 49.07 32.10 2 0 1000.00 -999 ? >SER^B 111 0.87 48.80 30.23 -1.06 50.10 30.86 -0.09 49.45 30.54 2 0 1000.00 -999 ? >ASP^B 112 -0.46 48.56 25.55 0.68 46.85 25.01 0.11 47.70 25.28 2 0 1000.00 -999 ? >PHE^B 113 -4.31 52.94 28.93 -5.80 55.21 29.52 -5.05 54.07 29.22 3 0 1000.00 -999 ? >TRP^B 114 -1.36 52.61 33.15 -3.19 56.09 33.33 -2.27 54.35 33.24 3 0 1000.00 -999 ? >ARG^B 115 4.41 50.26 27.70 7.15 49.10 26.98 5.78 49.68 27.34 2 0 1000.00 -999 ? >LYS^B 116 0.81 55.64 25.10 -1.84 51.71 21.66 -0.52 53.68 23.38 2 0 1000.00 -999 ? >TYR^B 117 -1.10 59.60 29.41 -1.88 62.08 30.43 -1.49 60.84 29.92 3 0 1000.00 -999 ? >PHE^B 118 3.04 58.76 32.01 2.85 57.15 34.27 2.95 57.96 33.14 3 0 1000.00 -999 ? >MET?C 1 43.76 34.24 59.31 43.93 38.46 59.92 43.84 36.35 59.62 2 0 1000.00 -999 ? >THR^C 2 40.95 34.36 56.82 39.29 33.09 56.28 40.12 33.72 56.55 2 0 1000.00 -999 ? >GLU^C 3 39.27 40.18 56.05 40.57 41.83 55.83 39.92 41.00 55.94 2 0 1000.00 -999 ? >VAL^C 4 35.51 38.06 55.65 34.09 36.42 55.91 34.80 37.24 55.78 3 0 1000.00 -999 ? >ASN^C 5 34.90 42.37 53.62 36.97 42.55 54.01 35.93 42.46 53.81 2 0 1000.00 -999 ? >LEU^C 6 29.87 41.37 56.59 29.81 39.26 57.03 29.84 40.32 56.81 3 0 1000.00 -999 ? >ASN^C 7 28.13 45.05 52.45 29.94 45.52 51.44 29.04 45.29 51.94 2 0 1000.00 -999 ? >ILE^C 8 26.07 45.76 57.99 25.30 44.54 58.45 25.68 45.15 58.22 3 0 1000.00 -999 ? >TYR^C 9 21.47 50.05 54.61 20.35 52.60 54.34 20.91 51.32 54.47 3 0 1000.00 -999 ? >SER^C 10 23.40 51.40 58.31 24.47 53.02 59.73 23.94 52.21 59.02 2 0 1000.00 -999 ? >PRO^C 11 19.17 51.61 59.42 20.76 53.01 58.65 19.97 52.31 59.03 3 0 1000.00 -999 ? >ARG^C 12 24.78 56.41 63.72 26.51 57.50 65.99 25.65 56.96 64.85 2 0 1000.00 -999 ? >TRP^C 13 27.07 54.83 60.01 27.63 58.24 61.89 27.35 56.53 60.95 3 0 1000.00 -999 ? >GLY^C 14 22.52 56.05 55.02 23.26 55.74 55.15 22.89 55.90 55.08 1 0 1000.00 -999 ? >ARG^C 15 28.55 55.06 54.25 29.47 57.84 53.32 29.01 56.45 53.79 2 0 1000.00 -999 ? >HIS^C 16 25.42 48.65 52.01 23.56 48.01 51.26 24.49 48.33 51.64 3 0 1000.00 -999 ? >GLU^C 17 28.46 51.64 57.88 29.83 53.13 57.27 29.15 52.38 57.57 2 0 1000.00 -999 ? >THR^C 18 31.94 47.12 56.19 33.53 46.83 54.78 32.73 46.98 55.48 2 0 1000.00 -999 ? >TYR^C 19 29.92 45.05 60.54 28.29 46.87 61.89 29.10 45.96 61.22 3 0 1000.00 -999 ? >ILE^C 20 36.63 43.67 58.98 37.82 44.12 58.26 37.23 43.89 58.62 3 0 1000.00 -999 ? >VAL^C 21 35.46 39.37 60.49 33.72 38.06 60.72 34.59 38.72 60.61 3 0 1000.00 -999 ? >GLU^C 22 40.58 39.94 61.07 42.22 40.89 62.00 41.40 40.41 61.54 2 0 1000.00 -999 ? >LEU^C 23 38.13 33.33 60.66 35.97 33.37 60.42 37.05 33.35 60.54 3 0 1000.00 -999 ? >HIS^C 24 43.05 34.49 63.81 43.88 36.21 62.93 43.46 35.35 63.37 3 0 1000.00 -999 ? >LYS^C 25 41.97 28.94 65.01 43.62 23.84 64.01 42.80 26.39 64.51 2 0 1000.00 -999 ? >ASP^C 26 43.77 30.99 68.93 45.31 29.59 68.53 44.54 30.29 68.73 2 0 1000.00 -999 ? >TYR^C 27 41.76 35.35 68.15 43.69 36.69 66.65 42.73 36.02 67.40 3 0 1000.00 -999 ? >MET?C 28 37.65 35.54 66.05 33.62 35.15 64.52 35.63 35.34 65.28 2 0 1000.00 -999 ? >GLU^C 29 39.75 39.81 66.94 41.46 41.05 66.89 40.61 40.43 66.91 2 0 1000.00 -999 ? >ILE^C 30 33.25 41.04 64.75 32.07 40.35 64.49 32.66 40.70 64.62 3 0 1000.00 -999 ? >SER^C 31 35.38 45.14 63.79 37.74 44.49 63.63 36.56 44.82 63.71 2 0 1000.00 -999 ? >MET?C 32 33.38 48.00 62.42 31.25 50.46 61.33 32.32 49.23 61.88 2 0 1000.00 -999 ? >GLY^C 33 35.34 51.23 62.49 35.50 50.47 62.82 35.42 50.85 62.65 1 0 1000.00 -999 ? >ALA^C 34 37.53 51.68 65.56 37.82 53.03 66.18 37.67 52.36 65.87 2 0 1000.00 -999 ? >VAL^C 35 35.63 49.15 67.67 33.89 49.53 68.91 34.76 49.34 68.29 3 0 1000.00 -999 ? >THR^C 36 36.61 45.49 67.79 38.55 44.94 66.96 37.58 45.21 67.37 2 0 1000.00 -999 ? >ILE^C 37 33.43 42.47 69.76 32.06 42.81 69.34 32.74 42.64 69.55 3 0 1000.00 -999 ? >LYS^C 38 36.56 39.26 70.18 41.97 39.12 72.72 39.27 39.19 71.45 2 0 1000.00 -999 ? >ALA^C 39 35.78 35.64 70.90 34.61 34.91 70.25 35.20 35.27 70.58 2 0 1000.00 -999 ? >THR^C 40 38.58 33.35 72.09 39.53 34.34 73.75 39.06 33.85 72.92 2 0 1000.00 -999 ? >TYR^C 41 38.48 27.30 70.73 37.90 24.58 70.87 38.19 25.94 70.80 3 0 1000.00 -999 ? >SER^C 42 38.96 27.16 74.77 37.36 27.27 76.58 38.16 27.22 75.67 2 0 1000.00 -999 ? >GLU^C 43 41.35 22.13 74.75 42.73 20.95 75.85 42.04 21.54 75.30 2 0 1000.00 -999 ? >ASN^C 44 37.08 22.05 78.88 37.69 20.05 78.50 37.39 21.05 78.69 2 0 1000.00 -999 ? >GLN^C 45 35.87 26.45 79.62 37.25 27.95 80.23 36.56 27.20 79.92 2 0 1000.00 -999 ? >ASP^C 46 30.83 28.53 75.60 29.32 27.09 75.36 30.08 27.81 75.48 2 0 1000.00 -999 ? >PRO^C 47 33.19 30.06 71.61 33.65 30.29 73.79 33.42 30.17 72.70 3 0 1000.00 -999 ? >GLU^C 48 36.57 32.63 77.58 35.26 32.52 79.23 35.91 32.57 78.41 2 0 1000.00 -999 ? >TRP^C 49 31.34 35.11 72.88 31.72 36.93 69.43 31.53 36.02 71.15 3 0 1000.00 -999 ? >SER^C 50 34.91 40.54 75.05 34.54 41.56 72.89 34.72 41.05 73.97 2 0 1000.00 -999 ? >GLU^C 51 31.85 44.43 78.86 30.52 43.19 79.93 31.18 43.81 79.40 2 0 1000.00 -999 ? >GLU^C 52 31.64 46.36 72.23 31.13 48.30 72.88 31.39 47.33 72.56 2 0 1000.00 -999 ? >THR^C 53 28.83 42.75 72.05 27.11 42.80 73.34 27.97 42.77 72.70 2 0 1000.00 -999 ? >LEU^C 54 27.58 41.37 67.54 27.72 41.27 65.37 27.65 41.32 66.46 3 0 1000.00 -999 ? >GLN^C 55 22.81 42.46 69.90 21.34 42.63 68.36 22.07 42.54 69.13 2 0 1000.00 -999 ? >ASP^C 56 27.71 46.90 71.78 27.07 46.33 73.71 27.39 46.62 72.75 2 0 1000.00 -999 ? >ILE^C 57 29.68 47.26 67.07 30.65 46.11 67.10 30.16 46.69 67.08 3 0 1000.00 -999 ? >MET?C 58 25.41 47.34 65.37 24.83 43.55 63.63 25.12 45.45 64.50 2 0 1000.00 -999 ? >ASN^C 59 22.42 48.98 68.89 21.38 47.11 69.09 21.90 48.05 68.99 2 0 1000.00 -999 ? >ASN^C 60 26.86 51.92 67.59 27.95 53.75 67.51 27.40 52.84 67.55 2 0 1000.00 -999 ? >ASP^C 61 25.52 51.24 62.56 27.58 51.73 62.45 26.55 51.49 62.50 2 0 1000.00 -999 ? >SER^C 62 20.95 51.90 64.04 20.59 54.31 64.09 20.77 53.11 64.06 2 0 1000.00 -999 ? >VAL^C 63 21.02 48.27 62.95 22.28 47.42 61.39 21.65 47.84 62.17 3 0 1000.00 -999 ? >TYR^C 64 17.82 48.21 65.96 18.35 50.88 66.56 18.09 49.55 66.26 3 0 1000.00 -999 ? >PRO^C 65 21.71 42.93 64.50 19.45 43.05 64.43 20.58 42.99 64.47 3 0 1000.00 -999 ? >PRO^C 66 17.34 38.55 63.83 18.18 39.80 65.48 17.76 39.17 64.65 3 0 1000.00 -999 ? >GLU^C 67 19.84 37.88 71.76 21.45 39.17 72.26 20.65 38.53 72.01 2 0 1000.00 -999 ? >ILE^C 68 20.09 34.17 67.38 19.88 33.03 66.53 19.98 33.60 66.96 3 0 1000.00 -999 ? >THR^C 69 23.07 37.13 65.33 22.70 38.83 64.04 22.88 37.98 64.69 2 0 1000.00 -999 ? >GLN^C 70 27.93 37.58 69.26 28.34 38.71 71.02 28.13 38.14 70.14 2 0 1000.00 -999 ? >ASN^C 71 24.59 32.89 68.87 24.81 30.85 69.34 24.70 31.87 69.10 2 0 1000.00 -999 ? >LEU^C 72 24.55 33.45 63.37 22.46 32.89 63.13 23.50 33.17 63.25 3 0 1000.00 -999 ? >PHE^C 73 28.94 36.84 63.26 28.22 38.85 61.46 28.58 37.84 62.36 3 0 1000.00 -999 ? >GLN^C 74 30.47 31.11 68.89 29.81 31.16 70.92 30.14 31.14 69.91 2 0 1000.00 -999 ? >HIS^C 75 27.05 27.39 64.16 26.74 25.43 63.48 26.90 26.41 63.82 3 0 1000.00 -999 ? >ALA^C 76 30.22 29.83 61.57 29.96 31.11 60.78 30.09 30.47 61.18 2 0 1000.00 -999 ? >TRP^C 77 36.54 31.10 64.27 36.37 31.15 68.20 36.45 31.13 66.24 3 0 1000.00 -999 ? >LEU^C 78 32.67 26.91 66.43 33.09 27.45 68.48 32.88 27.18 67.46 3 0 1000.00 -999 ? >GLU^C 79 30.11 24.73 62.45 30.21 22.71 63.12 30.16 23.72 62.79 2 0 1000.00 -999 ? >TRP^C 80 36.99 28.67 57.79 39.65 29.88 60.43 38.32 29.28 59.11 3 0 1000.00 -999 ? >ARG^C 81 38.15 26.88 66.56 39.77 24.76 67.99 38.96 25.82 67.28 2 0 1000.00 -999 ? >LYS^C 82 37.29 22.32 62.73 31.94 20.75 65.57 34.61 21.53 64.15 2 0 1000.00 -999 ? >GLY^C 83 37.50 22.31 58.96 36.80 22.26 59.30 37.15 22.29 59.13 1 0 1000.00 -999 ? >ALA^C 84 33.81 21.72 58.21 32.69 21.68 59.25 33.25 21.70 58.73 2 0 1000.00 -999 ? >LEU^C 85 33.01 26.07 56.64 30.94 26.09 57.31 31.97 26.08 56.98 3 0 1000.00 -999 ? >ASP^C 86 37.10 25.46 52.59 35.97 25.93 50.89 36.53 25.69 51.74 2 0 1000.00 -999 ? >ASN^C 87 38.79 30.31 53.04 40.35 29.94 54.46 39.57 30.12 53.75 2 0 1000.00 -999 ? >ASP^C 88 35.16 29.98 49.17 36.99 30.53 48.30 36.08 30.26 48.73 2 0 1000.00 -999 ? >GLU^C 89 31.01 26.65 53.44 29.13 27.02 52.53 30.07 26.84 52.98 2 0 1000.00 -999 ? >VAL^C 90 32.46 30.42 55.72 33.97 31.03 57.18 33.21 30.72 56.45 3 0 1000.00 -999 ? >THR^C 91 32.48 33.58 53.65 33.97 34.58 52.49 33.22 34.08 53.07 2 0 1000.00 -999 ? >ARG^C 92 30.35 32.60 49.21 30.12 34.46 46.78 30.23 33.53 48.00 2 0 1000.00 -999 ? >GLU^C 93 27.93 28.95 55.20 26.03 28.35 54.43 26.99 28.65 54.82 2 0 1000.00 -999 ? >LEU^C 94 29.78 35.17 57.30 30.69 34.68 59.22 30.23 34.92 58.26 3 0 1000.00 -999 ? >GLU^C 95 29.07 37.38 52.14 29.99 36.88 50.30 29.53 37.13 51.22 2 0 1000.00 -999 ? >LEU^C 96 23.60 33.48 54.30 23.03 32.31 52.56 23.31 32.89 53.43 3 0 1000.00 -999 ? >VAL^C 97 23.75 36.31 57.83 24.56 35.63 59.76 24.15 35.97 58.79 3 0 1000.00 -999 ? >ALA^C 98 24.56 39.82 56.59 25.85 40.26 55.90 25.21 40.04 56.25 2 0 1000.00 -999 ? >GLN^C 99 20.83 38.66 51.75 20.76 37.14 50.26 20.79 37.90 51.00 2 0 1000.00 -999 ? >TRP^C 100 17.02 37.26 57.99 17.69 35.88 61.59 17.36 36.57 59.79 3 0 1000.00 -999 ? >VAL^C 101 20.39 41.51 58.75 22.00 41.95 60.12 21.20 41.73 59.43 3 0 1000.00 -999 ? >ASN^C 102 20.83 43.84 54.48 22.82 44.48 54.92 21.82 44.16 54.70 2 0 1000.00 -999 ? >LYS^C 103 16.56 42.29 54.98 16.42 36.90 51.61 16.49 39.59 53.30 2 0 1000.00 -999 ? >VAL^C 104 15.49 42.84 58.58 15.97 41.92 60.49 15.73 42.38 59.53 3 0 1000.00 -999 ? >THR^C 105 16.55 46.48 58.27 18.38 47.58 58.52 17.46 47.03 58.39 2 0 1000.00 -999 ? >GLU^C 106 14.05 46.00 52.56 14.20 44.41 51.15 14.12 45.21 51.86 2 0 1000.00 -999 ? >ALA^C 107 11.55 45.39 56.30 11.31 43.88 56.42 11.43 44.63 56.36 2 0 1000.00 -999 ? >LYS^C 108 11.33 47.69 59.35 15.31 51.67 60.95 13.32 49.68 60.15 2 0 1000.00 -999 ? >PRO^C 109 7.97 47.82 62.18 8.47 48.65 60.16 8.22 48.23 61.17 3 0 1000.00 -999 ? >ASN^C 110 7.28 51.61 56.33 5.46 50.98 55.38 6.37 51.29 55.86 2 0 1000.00 -999 ? >SER^C 111 4.17 53.82 59.35 3.85 53.11 61.64 4.01 53.47 60.50 2 0 1000.00 -999 ? >ASP^C 112 3.34 58.49 60.55 2.80 59.35 58.69 3.07 58.92 59.62 2 0 1000.00 -999 ? >PHE^C 113 3.54 55.15 66.14 3.78 54.77 68.89 3.66 54.96 67.52 3 0 1000.00 -999 ? >TRP^C 114 5.23 50.85 63.54 6.25 50.71 67.32 5.74 50.78 65.43 3 0 1000.00 -999 ? >ARG^C 115 8.46 56.07 57.51 10.80 56.89 55.67 9.63 56.48 56.59 2 0 1000.00 -999 ? >LYS^C 116 9.30 58.78 63.97 4.96 62.53 62.64 7.13 60.66 63.30 2 0 1000.00 -999 ? >TYR^C 117 10.17 54.70 68.50 11.14 53.67 70.88 10.65 54.18 69.69 3 0 1000.00 -999 ? >PHE^C 118 12.96 51.84 65.16 11.83 49.56 63.98 12.39 50.70 64.57 3 0 1000.00 -999 ? >GLY^D 0 -23.75 54.45 32.57 -23.84 54.29 33.38 -23.80 54.37 32.97 1 0 1000.00 -999 ? >MET?D 1 -21.61 54.61 35.69 -21.61 53.93 39.27 -21.61 54.27 37.48 2 0 1000.00 -999 ? >THR^D 2 -18.68 52.65 37.06 -16.96 51.76 36.08 -17.82 52.20 36.57 2 0 1000.00 -999 ? >GLU^D 3 -17.42 52.88 42.96 -18.39 52.18 44.69 -17.90 52.53 43.82 2 0 1000.00 -999 ? >VAL^D 4 -13.45 51.54 41.05 -12.06 51.55 39.38 -12.76 51.55 40.21 3 0 1000.00 -999 ? >ASN^D 5 -12.80 49.62 45.36 -14.86 50.04 45.72 -13.83 49.83 45.54 2 0 1000.00 -999 ? >LEU^D 6 -7.78 52.53 44.23 -7.69 52.86 42.10 -7.73 52.70 43.16 3 0 1000.00 -999 ? >ASN^D 7 -6.01 48.52 47.95 -7.83 47.43 48.11 -6.92 47.97 48.03 2 0 1000.00 -999 ? >ILE^D 8 -4.20 54.11 48.65 -3.36 54.65 47.55 -3.78 54.38 48.10 3 0 1000.00 -999 ? >TYR^D 9 0.54 50.98 52.95 1.62 50.83 55.51 1.08 50.90 54.23 3 0 1000.00 -999 ? >SER^D 10 -1.46 54.59 54.29 -2.69 55.94 55.90 -2.08 55.26 55.10 2 0 1000.00 -999 ? >PRO^D 11 2.76 55.74 54.45 1.17 55.11 55.90 1.97 55.42 55.18 3 0 1000.00 -999 ? >ARG^D 12 -1.62 59.85 60.30 -2.82 59.19 63.04 -2.22 59.52 61.67 2 0 1000.00 -999 ? >TRP^D 13 -5.07 56.85 58.08 -6.03 58.13 61.67 -5.55 57.49 59.87 3 0 1000.00 -999 ? >GLY^D 14 -0.60 51.63 58.98 -1.34 51.72 58.66 -0.97 51.67 58.82 1 0 1000.00 -999 ? >ARG^D 15 -6.07 51.10 58.46 -7.62 49.66 60.63 -6.84 50.38 59.54 2 0 1000.00 -999 ? >HIS^D 16 -3.38 48.13 51.74 -1.52 47.31 51.25 -2.45 47.72 51.50 3 0 1000.00 -999 ? >GLU^D 17 -6.28 54.05 54.30 -7.41 53.81 56.07 -6.85 53.93 55.19 2 0 1000.00 -999 ? >THR^D 18 -9.97 52.25 49.99 -11.50 50.77 49.72 -10.74 51.51 49.85 2 0 1000.00 -999 ? >TYR^D 19 -7.94 56.58 47.83 -6.36 58.06 49.58 -7.15 57.32 48.71 3 0 1000.00 -999 ? >ILE^D 20 -14.62 55.12 46.44 -15.75 54.50 46.99 -15.18 54.81 46.71 3 0 1000.00 -999 ? >VAL^D 21 -13.30 56.42 42.14 -11.57 56.62 40.86 -12.43 56.52 41.50 3 0 1000.00 -999 ? >GLU^D 22 -18.31 56.95 42.65 -20.13 57.69 43.42 -19.22 57.32 43.04 2 0 1000.00 -999 ? >LEU^D 23 -15.91 56.52 36.06 -13.74 56.25 36.15 -14.82 56.39 36.11 3 0 1000.00 -999 ? >HIS^D 24 -20.96 59.51 37.28 -21.72 58.61 39.02 -21.34 59.06 38.15 3 0 1000.00 -999 ? >LYS^D 25 -19.99 60.68 31.67 -22.73 59.85 26.09 -21.36 60.26 28.88 2 0 1000.00 -999 ? >ASP^D 26 -21.51 64.65 33.81 -22.96 65.01 32.33 -22.23 64.83 33.07 2 0 1000.00 -999 ? >TYR^D 27 -19.44 63.94 37.92 -21.35 62.42 39.27 -20.40 63.18 38.60 3 0 1000.00 -999 ? >MET?D 28 -15.43 61.83 38.14 -11.43 60.27 37.90 -13.43 61.05 38.02 2 0 1000.00 -999 ? >GLU^D 29 -17.48 63.01 42.55 -19.30 62.95 43.61 -18.39 62.98 43.08 2 0 1000.00 -999 ? >ILE^D 30 -11.19 60.60 43.78 -9.97 60.20 43.12 -10.58 60.40 43.45 3 0 1000.00 -999 ? >SER^D 31 -13.19 59.79 47.88 -15.51 60.21 47.23 -14.35 60.00 47.56 2 0 1000.00 -999 ? >MET?D 32 -11.57 58.32 50.92 -9.79 57.66 53.85 -10.68 57.99 52.39 2 0 1000.00 -999 ? >GLY^D 33 -13.89 58.82 53.86 -13.98 59.13 53.10 -13.93 58.98 53.48 1 0 1000.00 -999 ? >ALA^D 34 -15.65 62.16 54.16 -15.86 62.80 55.52 -15.75 62.48 54.84 2 0 1000.00 -999 ? >VAL^D 35 -13.65 64.26 51.67 -12.04 65.67 52.11 -12.84 64.97 51.89 3 0 1000.00 -999 ? >THR^D 36 -14.71 63.99 48.03 -16.50 63.01 47.30 -15.60 63.50 47.67 2 0 1000.00 -999 ? >ILE^D 37 -11.31 65.71 45.09 -9.98 65.19 45.33 -10.65 65.45 45.21 3 0 1000.00 -999 ? >LYS^D 38 -14.23 66.04 41.66 -19.53 68.53 41.60 -16.88 67.28 41.63 2 0 1000.00 -999 ? >ALA^D 39 -13.38 66.62 38.01 -12.32 65.77 37.33 -12.85 66.20 37.67 2 0 1000.00 -999 ? >THR^D 40 -16.18 67.98 35.86 -16.87 69.74 36.89 -16.53 68.86 36.38 2 0 1000.00 -999 ? >TYR^D 41 -16.46 66.25 29.91 -16.09 66.25 27.15 -16.27 66.25 28.53 3 0 1000.00 -999 ? >SER^D 42 -16.64 70.33 29.64 -15.06 72.15 29.46 -15.85 71.24 29.55 2 0 1000.00 -999 ? >GLU^D 43 -19.14 69.18 25.25 -18.61 67.44 24.17 -18.88 68.31 24.71 2 0 1000.00 -999 ? >ASN^D 44 -14.95 74.41 25.02 -16.58 74.49 23.66 -15.77 74.45 24.34 2 0 1000.00 -999 ? >GLN^D 45 -12.60 75.68 28.89 -13.21 76.91 30.52 -12.90 76.29 29.70 2 0 1000.00 -999 ? >ASP^D 46 -8.52 70.83 30.47 -7.27 70.06 28.94 -7.90 70.44 29.70 2 0 1000.00 -999 ? >PRO^D 47 -10.91 67.04 32.19 -11.38 69.21 32.44 -11.15 68.13 32.31 3 0 1000.00 -999 ? >GLU^D 48 -13.59 73.42 37.11 -15.07 74.93 36.92 -14.33 74.18 37.02 2 0 1000.00 -999 ? >TRP^D 49 -8.97 68.58 37.49 -9.36 65.15 39.36 -9.16 66.87 38.42 3 0 1000.00 -999 ? >SER^D 50 -12.59 70.97 42.82 -12.23 68.81 43.85 -12.41 69.89 43.33 2 0 1000.00 -999 ? >GLU^D 51 -9.48 75.01 46.46 -9.47 77.11 46.21 -9.48 76.06 46.33 2 0 1000.00 -999 ? >GLU^D 52 -9.16 69.18 49.40 -8.37 70.85 50.50 -8.77 70.01 49.95 2 0 1000.00 -999 ? >THR^D 53 -6.83 67.92 45.14 -5.05 69.09 45.11 -5.94 68.51 45.13 2 0 1000.00 -999 ? >LEU^D 54 -5.55 63.44 43.91 -5.74 61.28 43.90 -5.64 62.36 43.90 3 0 1000.00 -999 ? >GLN^D 55 -0.93 66.12 45.08 0.56 64.65 45.47 -0.19 65.38 45.28 2 0 1000.00 -999 ? >ASP^D 56 -5.81 67.99 49.33 -5.11 69.89 48.68 -5.46 68.94 49.01 2 0 1000.00 -999 ? >ILE^D 57 -7.88 63.28 49.81 -8.86 63.31 48.61 -8.37 63.29 49.21 3 0 1000.00 -999 ? >MET?D 58 -3.64 61.50 50.03 -2.78 59.67 46.27 -3.21 60.59 48.15 2 0 1000.00 -999 ? >ASN^D 59 -1.09 65.22 51.93 0.06 65.45 50.11 -0.52 65.33 51.02 2 0 1000.00 -999 ? >ASN^D 60 -5.46 63.33 54.90 -5.97 65.39 54.98 -5.72 64.36 54.94 2 0 1000.00 -999 ? >ASP^D 61 -3.46 58.46 53.58 -5.48 57.94 53.93 -4.47 58.20 53.76 2 0 1000.00 -999 ? >SER^D 62 0.78 60.39 54.64 1.31 60.69 56.97 1.04 60.54 55.81 2 0 1000.00 -999 ? >VAL^D 63 0.84 59.22 51.05 -0.31 57.62 50.14 0.26 58.42 50.60 3 0 1000.00 -999 ? >TYR^D 64 4.02 62.23 50.83 3.60 62.81 53.51 3.81 62.52 52.17 3 0 1000.00 -999 ? >PRO^D 65 0.20 61.17 45.58 2.37 60.56 45.78 1.29 60.87 45.68 3 0 1000.00 -999 ? >PRO^D 66 4.31 59.15 41.40 3.91 61.07 42.50 4.11 60.11 41.95 3 0 1000.00 -999 ? >GLU^D 67 4.88 65.99 40.30 4.77 65.25 38.32 4.83 65.62 39.31 2 0 1000.00 -999 ? >ILE^D 68 2.27 63.06 36.74 2.54 62.12 35.63 2.40 62.59 36.18 3 0 1000.00 -999 ? >THR^D 69 -0.89 61.10 39.66 -0.64 59.83 41.41 -0.76 60.46 40.54 2 0 1000.00 -999 ? >GLN^D 70 -5.69 65.11 39.99 -5.98 66.97 40.97 -5.84 66.04 40.48 2 0 1000.00 -999 ? >ASN^D 71 -2.20 64.27 35.21 -2.65 65.40 33.47 -2.42 64.84 34.34 2 0 1000.00 -999 ? >LEU^D 72 -2.39 58.94 36.09 -0.34 58.82 35.34 -1.37 58.88 35.71 3 0 1000.00 -999 ? >PHE^D 73 -6.81 59.04 39.52 -6.10 57.33 41.58 -6.46 58.19 40.55 3 0 1000.00 -999 ? >GLN^D 74 -8.26 64.43 33.52 -7.53 66.43 33.42 -7.90 65.43 33.47 2 0 1000.00 -999 ? >HIS^D 75 -4.91 59.56 30.03 -4.56 58.86 28.09 -4.74 59.21 29.06 3 0 1000.00 -999 ? >ALA^D 76 -8.16 57.04 32.53 -7.84 56.24 33.80 -8.00 56.64 33.16 2 0 1000.00 -999 ? >TRP^D 77 -14.36 60.00 33.95 -14.01 63.91 33.74 -14.18 61.96 33.84 3 0 1000.00 -999 ? >LEU^D 78 -10.44 61.71 29.52 -11.00 63.79 29.96 -10.72 62.75 29.74 3 0 1000.00 -999 ? >GLU^D 79 -7.91 57.45 27.47 -8.10 57.96 25.41 -8.01 57.71 26.44 2 0 1000.00 -999 ? >TRP^D 80 -14.89 53.24 31.54 -17.69 55.75 32.69 -16.29 54.50 32.12 3 0 1000.00 -999 ? >ARG^D 81 -16.14 62.07 29.52 -17.80 63.55 27.43 -16.97 62.81 28.48 2 0 1000.00 -999 ? >LYS^D 82 -14.98 58.22 25.19 -9.39 60.15 22.82 -12.19 59.19 24.01 2 0 1000.00 -999 ? >GLY^D 83 -15.33 54.44 25.17 -14.62 54.75 25.16 -14.97 54.59 25.17 1 0 1000.00 -999 ? >ALA^D 84 -11.65 53.62 24.60 -10.53 54.64 24.42 -11.09 54.13 24.51 2 0 1000.00 -999 ? >LEU^D 85 -10.93 52.06 28.99 -8.86 52.55 29.37 -9.89 52.31 29.18 3 0 1000.00 -999 ? >ASP^D 86 -14.88 47.96 28.69 -13.46 46.45 29.11 -14.17 47.20 28.90 2 0 1000.00 -999 ? >ASN^D 87 -16.62 48.60 33.48 -18.27 49.80 32.87 -17.44 49.20 33.18 2 0 1000.00 -999 ? >ASP^D 88 -13.07 44.72 32.65 -14.61 43.52 33.48 -13.84 44.12 33.06 2 0 1000.00 -999 ? >GLU^D 89 -9.94 46.84 29.21 -10.65 47.07 27.24 -10.30 46.96 28.22 2 0 1000.00 -999 ? >VAL^D 90 -10.39 51.21 33.29 -11.89 52.68 33.89 -11.14 51.95 33.59 3 0 1000.00 -999 ? >THR^D 91 -10.47 49.25 36.56 -11.89 47.97 37.58 -11.18 48.61 37.07 2 0 1000.00 -999 ? >ARG^D 92 -5.66 44.82 33.24 -3.72 43.07 31.62 -4.69 43.95 32.43 2 0 1000.00 -999 ? >GLU^D 93 -5.85 50.64 31.84 -4.00 49.69 31.39 -4.92 50.16 31.62 2 0 1000.00 -999 ? >LEU^D 94 -7.84 52.93 37.95 -8.60 54.92 37.48 -8.22 53.92 37.71 3 0 1000.00 -999 ? >GLU^D 95 -7.16 48.03 40.03 -7.92 46.06 39.86 -7.54 47.05 39.95 2 0 1000.00 -999 ? >LEU^D 96 -1.55 49.92 36.46 -1.25 48.01 35.47 -1.40 48.96 35.96 3 0 1000.00 -999 ? >VAL^D 97 -1.77 53.62 39.14 -2.60 55.49 38.42 -2.18 54.56 38.78 3 0 1000.00 -999 ? >ALA^D 98 -2.58 52.56 42.69 -3.85 51.85 43.15 -3.21 52.20 42.92 2 0 1000.00 -999 ? >GLN^D 99 1.34 47.82 41.71 1.67 46.39 40.16 1.51 47.10 40.94 2 0 1000.00 -999 ? >TRP^D 100 4.94 54.07 40.22 4.15 57.52 38.53 4.54 55.79 39.38 3 0 1000.00 -999 ? >VAL^D 101 1.60 54.84 44.38 -0.06 56.20 44.79 0.77 55.52 44.58 3 0 1000.00 -999 ? >ASN^D 102 1.21 50.67 46.88 -0.77 51.15 47.50 0.22 50.91 47.19 2 0 1000.00 -999 ? >LYS^D 103 5.51 51.24 45.35 5.21 47.32 40.41 5.36 49.28 42.88 2 0 1000.00 -999 ? >VAL^D 104 6.49 54.91 45.72 6.04 56.81 44.77 6.26 55.86 45.24 3 0 1000.00 -999 ? >THR^D 105 5.45 54.75 49.37 3.57 54.97 50.38 4.51 54.86 49.87 2 0 1000.00 -999 ? >GLU^D 106 7.90 49.02 49.51 7.83 47.47 48.03 7.86 48.24 48.77 2 0 1000.00 -999 ? >ALA^D 107 10.43 52.87 48.51 10.65 52.89 47.01 10.54 52.88 47.76 2 0 1000.00 -999 ? >LYS^D 108 10.65 55.99 50.70 6.58 57.74 54.42 8.61 56.87 52.56 2 0 1000.00 -999 ? >PRO^D 109 13.89 58.86 50.72 13.51 56.84 51.63 13.70 57.85 51.18 3 0 1000.00 -999 ? >ASN^D 110 14.71 53.30 54.85 16.51 52.35 54.20 15.61 52.83 54.53 2 0 1000.00 -999 ? >SER^D 111 17.83 56.39 56.90 18.16 58.61 55.99 17.99 57.50 56.44 2 0 1000.00 -999 ? >ASP^D 112 18.53 57.80 61.51 18.94 56.00 62.56 18.74 56.90 62.04 2 0 1000.00 -999 ? >PHE^D 113 18.38 63.19 57.78 18.13 65.86 57.07 18.25 64.53 57.43 3 0 1000.00 -999 ? >TRP^D 114 16.78 60.46 53.70 15.69 64.21 53.18 16.24 62.34 53.44 3 0 1000.00 -999 ? >ARG^D 115 13.42 54.64 59.03 11.12 52.77 59.86 12.27 53.70 59.44 2 0 1000.00 -999 ? >LYS^D 116 12.55 61.25 61.48 17.22 62.04 65.69 14.89 61.64 63.59 2 0 1000.00 -999 ? >TYR^D 117 11.78 65.55 57.10 10.86 67.90 55.93 11.32 66.73 56.51 3 0 1000.00 -999 ? >PHE^D 118 9.01 62.12 54.52 10.22 60.83 52.38 9.62 61.48 53.45 3 0 1000.00 -999 ?