REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-JAN-05 1VR4 COMPND HYPOTHETICAL PROTEIN APC22750; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; SOURCE 3 ORGANISM_TAXID: 226900; SOURCE 4 STRAIN: ATCC 14579; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-DE3; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR X.YANG,J.S.BRUNZELLE,L.K.MCNAMARA,G.MINASOV,L.SHUVALOVA,F.R.COLLART, AUTHOR 2 W.F.ANDERSON,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) >MET.A 1 27.45 27.74 -6.87 24.64 30.23 -8.34 26.04 28.99 -7.61 2 0 1000.00 -999 ? >ILE^A 2 29.22 29.02 -2.46 30.30 28.90 -1.56 29.76 28.96 -2.01 3 0 1000.00 -999 ? >VAL^A 3 24.66 29.75 -1.69 22.67 29.66 -2.60 23.67 29.70 -2.14 3 0 1000.00 -999 ? >THR.A 4 24.99 31.03 1.88 26.87 31.80 2.67 25.93 31.42 2.27 2 0 1000.00 -999 ? >THR.A 5 22.99 32.92 4.48 21.72 31.41 5.59 22.35 32.17 5.04 2 0 1000.00 -999 ? >THR.A 6 26.31 34.42 5.75 27.80 32.77 5.99 27.05 33.59 5.87 2 0 1000.00 -999 ? >SER.A 7 27.70 37.80 4.66 26.22 39.32 5.98 26.96 38.56 5.32 2 0 1000.00 -999 ? >GLY.A 8 30.85 36.40 3.08 30.40 35.76 3.31 30.63 36.08 3.19 1 0 1000.00 -999 ? >ILE.A 9 32.86 33.01 0.40 31.88 31.93 -0.15 32.37 32.47 0.12 3 0 1000.00 -999 ? >GLN.A 10 34.82 32.38 6.94 35.31 31.28 8.70 35.06 31.83 7.82 2 0 1000.00 -999 ? >GLY.A 11 38.66 31.76 2.54 38.20 32.35 2.26 38.43 32.05 2.40 1 0 1000.00 -999 ? >LYS.A 12 37.54 33.47 -0.67 38.47 30.20 -4.63 38.00 31.83 -2.65 2 0 1000.00 -999 ? >GLU.A 13 39.63 37.56 -3.01 40.93 39.02 -3.83 40.28 38.29 -3.42 2 0 1000.00 -999 ? >ILE.A 14 33.38 39.16 -2.75 31.96 39.13 -2.58 32.67 39.15 -2.67 3 0 1000.00 -999 ? >ILE.A 15 36.88 39.50 -7.52 37.33 38.39 -8.28 37.10 38.94 -7.90 3 0 1000.00 -999 ? >GLU^A 16 31.25 41.89 -10.02 31.40 42.17 -12.09 31.33 42.03 -11.05 2 0 1000.00 -999 ? >TYR^A 17 29.66 42.97 -3.98 31.08 42.38 -1.63 30.37 42.67 -2.81 3 0 1000.00 -999 ? >ILE^A 18 26.72 40.51 -10.02 27.08 39.65 -11.19 26.90 40.08 -10.60 3 0 1000.00 -999 ? >ASP^A 19 22.43 41.99 -9.41 21.11 43.63 -10.05 21.77 42.81 -9.73 2 0 1000.00 -999 ? >ILE^A 20 19.95 42.42 -4.54 19.70 42.97 -3.37 19.83 42.69 -3.96 3 0 1000.00 -999 ? >VAL^A 21 18.72 38.55 -6.87 20.34 37.24 -7.59 19.53 37.90 -7.23 3 0 1000.00 -999 ? >ASN^A 22 14.27 38.40 -5.59 15.08 40.19 -4.73 14.67 39.30 -5.16 2 0 1000.00 -999 ? >GLY^A 23 13.18 34.15 -6.32 13.01 34.60 -5.56 13.10 34.38 -5.94 1 0 1000.00 -999 ? >GLU^A 24 9.45 35.91 -5.24 9.50 36.52 -7.25 9.47 36.21 -6.24 2 0 1000.00 -999 ? >ALA^A 25 7.10 30.57 -5.10 7.69 29.23 -4.72 7.39 29.90 -4.91 2 0 1000.00 -999 ? >ILE^A 26 2.70 31.77 -5.05 2.80 32.71 -5.24 2.75 32.24 -5.14 3 0 1000.00 -999 ? >MET^A 27 1.40 27.89 -2.66 3.65 26.35 0.26 2.53 27.12 -1.20 2 0 1000.00 -999 ? >GLY~A 28 -2.30 27.44 -3.40 -1.91 27.27 -2.71 -2.10 27.36 -3.05 1 0 1000.00 -999 ? >ALA~A 29 -4.92 27.70 -0.63 -6.18 28.58 -0.69 -5.55 28.14 -0.66 2 0 1000.00 -999 ? >ASN~A 30 -6.37 23.63 -2.85 -8.44 23.22 -3.15 -7.41 23.43 -3.00 2 0 1000.00 -999 ? >ILE~A 31 -1.23 23.16 -1.61 -0.72 21.85 -1.49 -0.97 22.51 -1.55 3 0 1000.00 -999 ? >VAL~A 32 -1.89 25.16 2.51 -1.44 27.30 2.93 -1.67 26.23 2.72 3 0 1000.00 -999 ? >ARG~A 33 -8.94 23.04 3.02 -9.42 25.80 1.73 -9.18 24.42 2.38 2 0 1000.00 -999 ? >ASP~A 34 -3.27 19.45 1.82 -5.09 18.70 1.00 -4.18 19.07 1.41 2 0 1000.00 -999 ? >LEU~A 35 0.35 21.87 5.20 2.28 22.51 6.10 1.31 22.19 5.65 3 0 1000.00 -999 ? >PHE~A 36 -5.04 23.24 9.64 -5.77 24.90 11.79 -5.40 24.07 10.71 3 0 1000.00 -999 ? >ALA~A 37 -2.08 18.30 9.88 -0.72 17.68 9.52 -1.40 17.99 9.70 2 0 1000.00 -999 ? >SER~A 38 -1.99 19.95 13.31 -1.66 21.83 14.84 -1.83 20.89 14.07 2 0 1000.00 -999 ? >VAL~A 39 -5.49 18.54 13.96 -6.85 17.63 12.45 -6.17 18.08 13.21 3 0 1000.00 -999 ? >ARG~A 40 -5.17 14.04 16.81 -7.38 12.04 16.96 -6.27 13.04 16.89 2 0 1000.00 -999 ? >ASP.A 41 -0.04 18.14 19.40 1.19 18.86 20.96 0.58 18.50 20.18 2 0 1000.00 -999 ? >VAL^A 42 2.58 20.09 17.04 3.78 21.52 18.13 3.18 20.80 17.58 3 0 1000.00 -999 ? >VAL^A 43 4.10 18.35 14.03 2.23 17.70 13.02 3.17 18.03 13.53 3 0 1000.00 -999 ? >GLY^A 44 7.36 18.76 12.10 6.61 18.53 11.82 6.98 18.64 11.96 1 0 1000.00 -999 ? >GLY.A 45 7.33 19.64 8.40 7.61 18.97 8.78 7.47 19.31 8.59 1 0 1000.00 -999 ? >ARG.A 46 12.39 16.53 6.36 14.24 15.46 8.57 13.32 15.99 7.47 2 0 1000.00 -999 ? >ALA.A 47 6.21 14.10 9.65 5.28 14.56 10.76 5.74 14.33 10.20 2 0 1000.00 -999 ? >GLY.A 48 5.00 11.35 7.29 5.48 11.92 7.09 5.24 11.63 7.19 1 0 1000.00 -999 ? >SER.A 49 6.88 12.76 4.26 6.84 15.23 4.24 6.86 14.00 4.25 2 0 1000.00 -999 ? >TYR.A 50 12.37 11.57 1.44 15.13 11.35 1.30 13.75 11.46 1.37 3 0 1000.00 -999 ? >GLU.A 51 12.25 15.68 -0.04 12.56 16.32 -2.06 12.40 16.00 -1.05 2 0 1000.00 -999 ? >SER.A 52 9.35 18.85 4.13 10.18 20.23 5.97 9.77 19.54 5.05 2 0 1000.00 -999 ? >LYS.A 53 5.91 19.82 2.85 4.54 16.06 6.01 5.22 17.94 4.43 2 0 1000.00 -999 ? >LEU~A 54 7.44 24.33 3.23 6.08 25.61 4.30 6.76 24.97 3.77 3 0 1000.00 -999 ? >LYS~A 55 10.54 22.10 0.52 15.18 18.11 -0.51 12.86 20.10 0.01 2 0 1000.00 -999 ? >GLU~A 56 8.48 20.36 -4.60 6.90 19.42 -5.63 7.69 19.89 -5.12 2 0 1000.00 -999 ? >ALA~A 57 8.06 25.81 -2.66 7.03 26.36 -1.69 7.54 26.08 -2.17 2 0 1000.00 -999 ? >ARG~A 58 12.46 26.91 2.62 11.06 24.65 4.14 11.76 25.78 3.38 2 0 1000.00 -999 ? >ASP~A 59 13.27 23.26 -4.16 14.55 22.10 -2.80 13.91 22.68 -3.48 2 0 1000.00 -999 ? >ILE~A 60 9.85 26.51 -6.92 8.72 26.16 -7.59 9.28 26.33 -7.25 3 0 1000.00 -999 ? >ALA~A 61 12.13 29.99 -5.05 11.72 30.41 -3.66 11.93 30.20 -4.36 2 0 1000.00 -999 ? >MET~A 62 15.82 29.05 -4.60 17.32 29.20 -1.52 16.57 29.12 -3.06 2 0 1000.00 -999 ? >ASP~A 63 15.15 26.66 -8.87 15.43 24.71 -8.00 15.29 25.68 -8.44 2 0 1000.00 -999 ? >GLU~A 64 12.28 30.54 -9.74 10.43 31.48 -9.93 11.36 31.01 -9.84 2 0 1000.00 -999 ? >MET~A 65 17.15 33.04 -7.58 18.23 34.17 -3.73 17.69 33.60 -5.66 2 0 1000.00 -999 ? >LYS~A 66 20.11 30.88 -8.64 19.97 26.63 -4.69 20.04 28.76 -6.66 2 0 1000.00 -999 ? >GLU~A 67 17.73 30.18 -14.47 15.75 29.97 -15.25 16.74 30.08 -14.86 2 0 1000.00 -999 ? >LEU~A 68 18.18 35.39 -11.40 16.65 36.78 -12.03 17.41 36.08 -11.72 3 0 1000.00 -999 ? >ALA~A 69 22.41 34.82 -10.54 22.68 34.20 -9.15 22.55 34.51 -9.84 2 0 1000.00 -999 ? >LYS~A 70 23.97 32.28 -12.92 21.92 26.68 -10.90 22.94 29.48 -11.91 2 0 1000.00 -999 ? >GLN~A 71 20.54 33.07 -16.42 18.92 33.00 -17.79 19.73 33.03 -17.11 2 0 1000.00 -999 ? >LYS~A 72 24.29 37.41 -14.42 19.87 40.85 -13.17 22.08 39.13 -13.80 2 0 1000.00 -999 ? >GLY.A 73 27.71 35.68 -14.40 27.32 35.72 -13.69 27.51 35.70 -14.04 1 0 1000.00 -999 ? >ALA.A 74 27.86 35.11 -10.64 26.72 35.55 -9.77 27.29 35.33 -10.20 2 0 1000.00 -999 ? >ASN.A 75 30.80 31.58 -9.52 32.35 32.81 -8.66 31.58 32.20 -9.09 2 0 1000.00 -999 ? >ALA^A 76 28.05 32.56 -5.56 29.20 32.72 -4.57 28.62 32.64 -5.07 2 0 1000.00 -999 ? >ILE^A 77 23.70 33.67 -4.10 22.54 33.65 -4.78 23.12 33.66 -4.44 3 0 1000.00 -999 ? >VAL^A 78 25.70 35.60 -0.33 27.70 36.40 -0.80 26.70 36.00 -0.57 3 0 1000.00 -999 ? >GLY^A 79 23.55 37.19 2.41 23.34 36.60 1.88 23.44 36.89 2.14 1 0 1000.00 -999 ? >VAL^A 80 20.64 34.90 1.53 20.46 33.12 0.25 20.55 34.01 0.89 3 0 1000.00 -999 ? >ASP^A 81 17.06 36.85 3.93 15.68 36.81 5.64 16.37 36.83 4.78 2 0 1000.00 -999 ? >VAL^A 82 14.11 33.45 3.24 14.07 31.27 3.05 14.09 32.36 3.15 3 0 1000.00 -999 ? >ASP^A 83 10.65 36.58 3.29 11.94 37.99 4.30 11.30 37.28 3.79 2 0 1000.00 -999 ? >TYR^A 84 8.14 31.55 5.26 10.09 29.54 5.09 9.11 30.54 5.17 3 0 1000.00 -999 ? >GLU^A 85 3.28 38.04 3.55 3.43 38.95 5.48 3.35 38.49 4.52 2 0 1000.00 -999 ? >VAL^A 86 0.32 34.81 3.56 -1.00 33.61 4.86 -0.34 34.21 4.21 3 0 1000.00 -999 ? >VAL^A 87 -1.23 36.72 0.63 0.25 36.58 -1.04 -0.49 36.65 -0.20 3 0 1000.00 -999 ? >ARG~A 88 -5.82 37.99 -4.67 -5.77 39.00 -7.59 -5.80 38.50 -6.13 2 0 1000.00 -999 ? >ASP~A 89 -8.12 34.05 -1.16 -10.10 33.35 -0.69 -9.11 33.70 -0.92 2 0 1000.00 -999 ? >GLY~A 90 -4.80 32.02 1.95 -4.53 32.24 1.27 -4.66 32.13 1.61 1 0 1000.00 -999 ? >MET^A 91 -1.97 31.35 -0.51 -3.17 31.75 -4.56 -2.57 31.55 -2.54 2 0 1000.00 -999 ? >LEU^A 92 1.85 29.95 1.98 3.39 29.89 3.50 2.62 29.92 2.74 3 0 1000.00 -999 ? >MET^A 93 4.39 32.88 -0.59 5.18 36.58 -2.59 4.78 34.73 -1.59 2 0 1000.00 -999 ? >VAL^A 94 7.99 31.91 0.08 8.90 30.02 0.75 8.44 30.96 0.41 3 0 1000.00 -999 ? >ALA^A 95 10.44 34.58 -1.13 9.99 36.01 -1.09 10.21 35.29 -1.11 2 0 1000.00 -999 ? >VAL^A 96 14.24 34.37 -1.20 14.49 32.33 -1.97 14.37 33.35 -1.59 3 0 1000.00 -999 ? >SER^A 97 16.79 37.18 -1.67 16.71 38.65 0.27 16.75 37.91 -0.70 2 0 1000.00 -999 ? >GLY^A 98 20.59 37.34 -1.82 20.28 37.83 -2.45 20.43 37.59 -2.13 1 0 1000.00 -999 ? >THR^A 99 23.54 39.10 -3.44 24.42 40.87 -2.60 23.98 39.99 -3.02 2 0 1000.00 -999 ? >ALA^A 100 24.89 37.53 -6.59 24.22 37.57 -7.95 24.55 37.55 -7.27 2 0 1000.00 -999 ? >VAL^A 101 28.69 37.77 -6.50 29.10 37.68 -4.30 28.90 37.72 -5.40 3 0 1000.00 -999 ? >ARG^A 102 32.13 37.80 -12.02 34.96 37.27 -13.12 33.54 37.54 -12.57 2 0 1000.00 -999 ? >ILE.A 103 34.22 33.91 -5.27 33.82 33.38 -4.19 34.02 33.65 -4.73 3 0 1000.00 -999 ? >MET.B 1 27.42 20.01 15.81 24.54 19.74 12.84 25.98 19.87 14.32 2 0 1000.00 -999 ? >ILE^B 2 29.20 24.55 16.46 30.24 25.32 17.02 29.72 24.93 16.74 3 0 1000.00 -999 ? >VAL^B 3 24.72 25.71 15.52 22.89 24.65 14.95 23.81 25.18 15.23 3 0 1000.00 -999 ? >THR.B 4 24.78 29.54 15.53 26.62 30.63 15.15 25.70 30.08 15.34 2 0 1000.00 -999 ? >THR.B 5 22.91 32.65 14.38 21.63 33.33 16.09 22.27 32.99 15.23 2 0 1000.00 -999 ? >THR.B 6 26.28 34.30 13.71 27.66 33.80 15.37 26.97 34.05 14.54 2 0 1000.00 -999 ? >SER.B 7 27.84 34.18 10.26 26.12 35.50 9.25 26.98 34.84 9.76 2 0 1000.00 -999 ? >GLY.B 8 31.10 32.59 11.28 30.53 32.32 11.81 30.82 32.45 11.55 1 0 1000.00 -999 ? >ILE.B 9 32.83 28.80 13.58 31.75 27.80 14.36 32.29 28.30 13.97 3 0 1000.00 -999 ? >GLN.B 10 34.68 33.41 16.98 35.75 35.25 17.10 35.21 34.33 17.04 2 0 1000.00 -999 ? >GLY.B 11 39.21 29.60 15.45 38.52 29.46 14.97 38.86 29.53 15.21 1 0 1000.00 -999 ? >LYS.B 12 37.56 27.43 12.78 35.97 24.33 17.73 36.76 25.88 15.26 2 0 1000.00 -999 ? >GLU.B 13 39.79 26.92 8.22 41.16 26.81 6.59 40.48 26.87 7.41 2 0 1000.00 -999 ? >ILE.B 14 33.47 27.79 6.61 32.03 28.00 6.72 32.75 27.90 6.67 3 0 1000.00 -999 ? >ILE.B 15 37.04 23.57 4.52 37.80 22.71 5.43 37.42 23.14 4.97 3 0 1000.00 -999 ? >GLU^B 16 31.47 21.86 1.34 31.64 19.86 0.61 31.55 20.86 0.97 2 0 1000.00 -999 ? >TYR^B 17 30.03 28.09 2.59 31.46 30.04 3.96 30.74 29.07 3.28 3 0 1000.00 -999 ? >ILE^B 18 27.08 21.47 2.70 27.36 20.28 3.25 27.22 20.87 2.97 3 0 1000.00 -999 ? >ASP^B 19 22.77 22.78 0.89 21.23 23.23 -0.65 22.00 23.01 0.12 2 0 1000.00 -999 ? >ILE^B 20 20.29 27.30 2.20 19.88 28.68 2.14 20.08 27.99 2.17 3 0 1000.00 -999 ? >VAL^B 21 18.92 23.77 5.13 20.55 22.68 6.15 19.74 23.23 5.64 3 0 1000.00 -999 ? >ASN^B 22 14.60 24.87 5.49 15.46 26.41 4.26 15.03 25.64 4.87 2 0 1000.00 -999 ? >GLY^B 23 13.16 23.04 9.28 12.96 23.86 9.05 13.06 23.45 9.17 1 0 1000.00 -999 ? >GLU^B 24 8.09 23.18 8.16 9.01 22.73 6.31 8.55 22.96 7.24 2 0 1000.00 -999 ? >ALA^B 25 7.01 22.84 12.73 7.57 22.81 14.14 7.29 22.83 13.43 2 0 1000.00 -999 ? >ILE^B 26 2.64 23.01 11.25 2.75 23.23 10.39 2.69 23.12 10.82 3 0 1000.00 -999 ? >MET^B 27 1.07 24.09 15.58 1.42 26.64 18.68 1.25 25.37 17.13 2 0 1000.00 -999 ? >GLY.B 28 -2.54 24.61 16.66 -2.50 23.93 16.25 -2.52 24.27 16.45 1 0 1000.00 -999 ? >ALA.B 29 -5.98 22.97 16.89 -5.86 21.94 15.77 -5.92 22.46 16.33 2 0 1000.00 -999 ? >GLU~B 51 4.76 31.67 25.33 5.79 32.59 26.94 5.28 32.13 26.14 2 0 1000.00 -999 ? >SER~B 52 5.36 25.98 25.85 3.80 24.41 26.84 4.58 25.19 26.35 2 0 1000.00 -999 ? >LYS~B 53 4.02 24.34 22.67 0.64 21.06 25.53 2.33 22.70 24.10 2 0 1000.00 -999 ? >LEU~B 54 5.63 28.64 21.17 6.14 30.40 20.08 5.89 29.51 20.63 3 0 1000.00 -999 ? >LYS~B 55 9.04 26.03 22.35 13.32 23.80 24.88 11.18 24.91 23.61 2 0 1000.00 -999 ? >GLU~B 56 7.03 20.99 23.10 5.11 20.65 23.93 6.07 20.82 23.51 2 0 1000.00 -999 ? >ALA~B 57 7.58 23.59 17.79 6.51 24.61 17.39 7.04 24.10 17.59 2 0 1000.00 -999 ? >ARG~B 58 12.31 29.01 18.72 10.79 29.74 21.28 11.55 29.38 20.00 2 0 1000.00 -999 ? >ASP~B 59 12.40 21.68 20.20 12.81 22.89 21.97 12.60 22.28 21.09 2 0 1000.00 -999 ? >ILE~B 60 9.58 19.79 16.15 8.49 19.03 16.30 9.03 19.41 16.23 3 0 1000.00 -999 ? >ALA~B 61 12.00 22.74 13.53 11.49 24.23 13.38 11.74 23.48 13.45 2 0 1000.00 -999 ? >MET~B 62 15.62 22.97 14.75 17.29 25.96 15.57 16.46 24.47 15.16 2 0 1000.00 -999 ? >ASP~B 63 15.21 18.32 16.13 15.73 18.76 18.22 15.47 18.54 17.17 2 0 1000.00 -999 ? >GLU~B 64 12.18 17.84 11.58 10.27 17.84 10.63 11.22 17.84 11.10 2 0 1000.00 -999 ? >MET~B 65 17.12 21.18 10.19 18.22 25.22 10.06 17.67 23.20 10.13 2 0 1000.00 -999 ? >LYS~B 66 20.04 19.58 12.11 20.14 22.73 16.68 20.09 21.15 14.40 2 0 1000.00 -999 ? >GLU~B 67 17.47 14.12 10.77 15.43 13.53 10.90 16.45 13.83 10.84 2 0 1000.00 -999 ? >LEU~B 68 18.34 18.52 6.61 16.52 18.10 5.53 17.43 18.31 6.07 3 0 1000.00 -999 ? >ALA~B 69 22.50 19.17 7.81 22.78 20.24 8.88 22.64 19.70 8.34 2 0 1000.00 -999 ? >LYS~B 70 24.02 15.96 9.23 24.36 16.06 14.38 24.19 16.01 11.80 2 0 1000.00 -999 ? >GLN~B 71 20.49 12.80 6.88 18.59 12.31 6.08 19.54 12.55 6.48 2 0 1000.00 -999 ? >LYS~B 72 24.28 16.36 3.91 20.36 18.48 0.81 22.32 17.42 2.36 2 0 1000.00 -999 ? >GLY.B 73 27.73 15.91 5.51 27.27 16.50 5.74 27.50 16.21 5.63 1 0 1000.00 -999 ? >ALA.B 74 27.69 19.11 7.62 26.54 20.11 7.60 27.11 19.61 7.61 2 0 1000.00 -999 ? >ASN.B 75 30.68 18.87 11.27 32.29 20.05 10.49 31.49 19.46 10.88 2 0 1000.00 -999 ? >ALA^B 76 28.06 23.02 11.74 29.24 23.96 11.82 28.65 23.49 11.78 2 0 1000.00 -999 ? >ILE^B 77 23.76 24.85 11.04 22.44 24.26 10.52 23.10 24.56 10.78 3 0 1000.00 -999 ? >VAL^B 78 25.83 29.05 10.57 27.87 28.99 9.67 26.85 29.02 10.12 3 0 1000.00 -999 ? >GLY^B 79 23.76 32.17 9.90 23.54 31.44 10.23 23.65 31.80 10.07 1 0 1000.00 -999 ? >VAL^B 80 20.69 30.58 11.54 20.35 28.76 12.75 20.52 29.67 12.14 3 0 1000.00 -999 ? >ASP^B 81 17.31 33.27 10.07 16.15 35.04 10.25 16.73 34.15 10.16 2 0 1000.00 -999 ? >VAL^B 82 14.01 31.76 12.81 13.36 31.63 14.94 13.69 31.69 13.87 3 0 1000.00 -999 ? >ASP^B 83 10.67 32.84 9.65 12.13 34.04 8.61 11.40 33.44 9.13 2 0 1000.00 -999 ? >TYR^B 84 8.05 33.03 14.95 9.87 32.24 16.90 8.96 32.64 15.93 3 0 1000.00 -999 ? >GLU^B 85 3.47 32.97 7.87 3.24 35.08 7.62 3.36 34.03 7.75 2 0 1000.00 -999 ? >VAL^B 86 0.38 32.47 11.10 -0.81 33.36 12.73 -0.21 32.91 11.91 3 0 1000.00 -999 ? >VAL.B 87 -0.47 30.36 7.99 0.84 28.69 7.33 0.18 29.53 7.66 3 0 1000.00 -999 ? >ARG.B 88 -4.88 26.74 7.43 -7.33 25.98 6.20 -6.11 26.36 6.82 2 0 1000.00 -999 ? >ASP.B 89 -6.91 32.17 11.80 -6.61 33.40 10.12 -6.76 32.78 10.96 2 0 1000.00 -999 ? >GLY.B 90 -4.93 29.12 14.94 -4.37 29.24 14.30 -4.65 29.18 14.62 1 0 1000.00 -999 ? >MET.B 91 -2.06 27.60 12.95 -0.14 25.76 10.03 -1.10 26.68 11.49 2 0 1000.00 -999 ? >LEU^B 92 1.79 29.60 15.00 3.55 30.76 15.65 2.67 30.18 15.33 3 0 1000.00 -999 ? >MET^B 93 4.33 27.85 11.58 5.76 26.99 7.74 5.05 27.42 9.66 2 0 1000.00 -999 ? >VAL^B 94 7.88 28.18 12.81 8.92 27.53 14.65 8.40 27.86 13.73 3 0 1000.00 -999 ? >ALA^B 95 10.61 27.88 10.19 10.28 28.29 8.74 10.45 28.08 9.46 2 0 1000.00 -999 ? >VAL^B 96 14.34 27.81 10.85 14.53 26.52 12.65 14.43 27.17 11.75 3 0 1000.00 -999 ? >SER^B 97 16.87 28.30 8.02 16.41 30.65 7.34 16.64 29.47 7.68 2 0 1000.00 -999 ? >GLY^B 98 20.65 28.04 8.10 20.40 27.79 7.33 20.52 27.92 7.72 1 0 1000.00 -999 ? >THR^B 99 23.81 27.32 6.14 24.62 28.78 4.69 24.21 28.05 5.42 2 0 1000.00 -999 ? >ALA^B 100 25.13 23.74 6.55 24.42 22.48 5.95 24.78 23.11 6.25 2 0 1000.00 -999 ? >VAL^B 101 28.93 23.84 6.53 29.06 25.90 7.34 29.00 24.87 6.93 3 0 1000.00 -999 ? >ARG^B 102 32.11 18.90 4.84 34.80 17.48 4.56 33.45 18.19 4.70 2 0 1000.00 -999 ? >ILE.B 103 34.22 23.99 10.93 33.12 24.48 11.84 33.67 24.23 11.39 3 0 1000.00 -999 ? >MET.C 1 27.28 40.30 30.14 24.47 37.18 29.86 25.87 38.74 30.00 2 0 1000.00 -999 ? >ILE^C 2 28.53 41.33 25.64 29.60 41.83 25.12 29.06 41.58 25.38 3 0 1000.00 -999 ? >VAL^C 3 23.98 41.05 24.48 22.16 40.36 25.47 23.07 40.70 24.97 3 0 1000.00 -999 ? >THR.C 4 24.13 42.12 20.84 26.18 42.07 20.01 25.15 42.10 20.42 2 0 1000.00 -999 ? >THR.C 5 22.36 41.94 17.43 21.20 43.83 17.21 21.78 42.88 17.32 2 0 1000.00 -999 ? >THR.C 6 25.69 41.84 15.59 27.10 43.28 16.56 26.40 42.56 16.07 2 0 1000.00 -999 ? >SER.C 7 26.97 38.54 14.20 26.18 38.62 11.91 26.57 38.58 13.05 2 0 1000.00 -999 ? >GLY.C 8 30.03 38.87 16.44 29.62 39.55 16.55 29.83 39.21 16.50 1 0 1000.00 -999 ? >ILE.C 9 31.89 40.04 20.74 31.52 39.90 21.98 31.71 39.97 21.36 3 0 1000.00 -999 ? >GLN.C 10 35.33 44.61 16.75 34.41 46.21 15.70 34.87 45.41 16.23 2 0 1000.00 -999 ? >GLY.C 11 38.01 42.44 20.59 37.53 41.83 20.54 37.77 42.14 20.56 1 0 1000.00 -999 ? >LYS.C 12 36.90 39.26 22.39 34.20 40.68 27.04 35.55 39.97 24.71 2 0 1000.00 -999 ? >GLU.C 13 39.66 34.59 20.84 41.20 33.24 21.41 40.43 33.92 21.13 2 0 1000.00 -999 ? >ILE.C 14 33.28 33.08 20.55 31.92 33.17 20.12 32.60 33.12 20.33 3 0 1000.00 -999 ? >ILE.C 15 36.62 30.16 24.62 37.07 30.53 25.70 36.84 30.34 25.16 3 0 1000.00 -999 ? >GLU^C 16 32.21 26.10 24.41 31.09 25.34 26.03 31.65 25.72 25.22 2 0 1000.00 -999 ? >TYR^C 17 29.84 29.15 18.89 31.42 30.91 17.42 30.63 30.03 18.16 3 0 1000.00 -999 ? >ILE^C 18 26.44 27.31 25.07 26.76 27.64 26.13 26.60 27.48 25.60 3 0 1000.00 -999 ? >ASP^C 19 22.33 26.13 23.07 20.68 24.99 22.16 21.51 25.56 22.62 2 0 1000.00 -999 ? >ILE^C 20 20.03 28.88 18.87 19.85 29.25 17.55 19.94 29.07 18.21 3 0 1000.00 -999 ? >VAL^C 21 18.36 30.50 22.96 19.98 31.12 24.38 19.17 30.81 23.67 3 0 1000.00 -999 ? >ASN^C 22 14.01 31.29 21.60 15.10 30.57 19.93 14.55 30.93 20.77 2 0 1000.00 -999 ? >GLY^C 23 12.36 34.07 24.59 12.27 34.11 23.72 12.32 34.09 24.16 1 0 1000.00 -999 ? >GLU^C 24 8.86 32.85 22.31 8.86 31.21 23.63 8.86 32.03 22.97 2 0 1000.00 -999 ? >ALA^C 25 5.79 36.83 25.20 6.29 37.97 26.10 6.04 37.40 25.65 2 0 1000.00 -999 ? >ILE^C 26 1.24 36.60 23.84 0.65 35.57 23.27 0.95 36.08 23.56 3 0 1000.00 -999 ? >MET.C 27 0.93 41.23 24.55 1.43 44.43 22.01 1.18 42.83 23.28 2 0 1000.00 -999 ? >GLY.C 28 -2.11 41.49 26.79 -1.98 41.88 26.02 -2.05 41.69 26.41 1 0 1000.00 -999 ? >ALA.C 29 -5.53 42.07 25.19 -6.76 41.24 25.53 -6.14 41.65 25.36 2 0 1000.00 -999 ? >ASN^C 30 -7.74 45.77 22.94 -8.55 47.72 22.93 -8.15 46.75 22.93 2 0 1000.00 -999 ? >ILE^C 31 -8.64 47.47 28.44 -8.23 47.54 29.71 -8.43 47.50 29.08 3 0 1000.00 -999 ? >VAL^C 32 -10.77 50.01 25.66 -11.66 51.64 26.86 -11.21 50.83 26.26 3 0 1000.00 -999 ? >ARG.C 33 -12.59 54.51 23.17 -13.20 55.73 20.41 -12.90 55.12 21.79 2 0 1000.00 -999 ? >ASP.C 34 -5.42 54.24 22.73 -6.56 55.48 21.37 -5.99 54.86 22.05 2 0 1000.00 -999 ? >LEU^C 35 -6.55 51.39 27.53 -5.90 51.88 29.54 -6.22 51.63 28.54 3 0 1000.00 -999 ? >PHE^C 36 -3.49 47.62 23.96 -4.51 48.06 21.39 -4.00 47.84 22.67 3 0 1000.00 -999 ? >ALA.C 37 -3.78 45.17 29.25 -4.69 43.97 29.35 -4.23 44.57 29.30 2 0 1000.00 -999 ? >SER.C 38 -0.44 44.36 30.86 1.03 43.96 32.80 0.30 44.16 31.83 2 0 1000.00 -999 ? >VAL.C 39 1.40 41.24 29.65 3.08 41.20 28.17 2.24 41.22 28.91 3 0 1000.00 -999 ? >GLY.C 44 0.90 44.93 39.99 1.29 44.51 39.43 1.10 44.72 39.71 1 0 1000.00 -999 ? >GLY.C 45 1.19 45.13 36.19 0.64 45.49 36.68 0.92 45.31 36.44 1 0 1000.00 -999 ? >ARG.C 46 2.60 51.07 35.92 5.04 51.87 37.60 3.82 51.47 36.76 2 0 1000.00 -999 ? >ALA.C 47 -2.23 49.03 31.58 -3.76 49.20 31.62 -2.99 49.12 31.60 2 0 1000.00 -999 ? >GLY.C 48 -0.95 51.29 28.79 -1.37 50.72 28.43 -1.16 51.00 28.61 1 0 1000.00 -999 ? >SER~C 49 -0.67 52.24 25.14 1.54 53.07 24.67 0.43 52.65 24.90 2 0 1000.00 -999 ? >TYR~C 50 -0.47 48.33 20.23 -0.35 45.84 18.93 -0.41 47.08 19.58 3 0 1000.00 -999 ? >GLU~C 51 3.88 52.21 20.11 3.57 54.24 19.52 3.73 53.23 19.82 2 0 1000.00 -999 ? >SER~C 52 4.17 50.63 26.00 4.07 52.56 27.50 4.12 51.59 26.75 2 0 1000.00 -999 ? >LYS~C 53 2.75 47.08 26.23 2.17 48.18 30.12 2.46 47.63 28.18 2 0 1000.00 -999 ? >LEU~C 54 4.70 46.81 21.84 6.01 46.66 20.12 5.35 46.74 20.98 3 0 1000.00 -999 ? >LYS~C 55 7.94 47.21 24.89 9.95 51.81 28.61 8.95 49.51 26.75 2 0 1000.00 -999 ? >GLU~C 56 5.53 44.53 30.09 3.64 44.41 31.10 4.58 44.47 30.60 2 0 1000.00 -999 ? >ALA~C 57 6.41 42.05 26.14 5.32 41.79 25.07 5.87 41.92 25.60 2 0 1000.00 -999 ? >ARG~C 58 11.63 44.76 21.70 10.46 47.60 21.65 11.05 46.18 21.67 2 0 1000.00 -999 ? >ASP~C 59 11.06 44.20 28.70 11.98 46.13 28.28 11.52 45.17 28.49 2 0 1000.00 -999 ? >ILE~C 60 8.37 39.62 29.32 7.22 39.49 29.98 7.80 39.55 29.65 3 0 1000.00 -999 ? >ALA~C 61 11.01 38.00 25.96 10.58 38.33 24.53 10.80 38.16 25.24 2 0 1000.00 -999 ? >MET~C 62 14.58 39.34 26.25 16.11 40.87 23.66 15.35 40.11 24.95 2 0 1000.00 -999 ? >ASP~C 63 13.88 39.12 31.03 14.41 41.04 31.76 14.15 40.08 31.39 2 0 1000.00 -999 ? >GLU~C 64 11.60 33.39 28.98 9.75 33.21 27.99 10.68 33.30 28.49 2 0 1000.00 -999 ? >MET~C 65 16.28 34.52 26.82 17.61 35.78 22.98 16.95 35.15 24.90 2 0 1000.00 -999 ? >LYS~C 66 19.06 35.90 29.02 18.64 42.26 28.52 18.85 39.08 28.77 2 0 1000.00 -999 ? >GLU~C 67 15.96 33.10 33.70 13.92 33.25 34.31 14.94 33.17 34.01 2 0 1000.00 -999 ? >LEU~C 68 17.12 30.27 28.51 16.84 28.36 27.42 16.98 29.31 27.96 3 0 1000.00 -999 ? >ALA~C 69 21.48 31.73 28.52 21.79 33.04 27.79 21.64 32.39 28.15 2 0 1000.00 -999 ? >LYS~C 70 22.90 32.18 32.02 24.17 37.75 33.64 23.53 34.97 32.83 2 0 1000.00 -999 ? >GLN~C 71 19.43 27.84 32.20 17.31 27.68 32.37 18.37 27.76 32.28 2 0 1000.00 -999 ? >LYS~C 72 23.39 27.18 30.37 20.03 24.82 25.94 21.71 26.00 28.15 2 0 1000.00 -999 ? >GLY.C 73 26.56 28.82 31.73 26.20 29.05 31.09 26.38 28.94 31.41 1 0 1000.00 -999 ? >ALA.C 74 26.86 31.51 29.02 25.82 31.72 27.92 26.34 31.61 28.47 2 0 1000.00 -999 ? >ASN.C 75 29.54 35.26 30.34 31.31 34.68 29.30 30.43 34.97 29.82 2 0 1000.00 -999 ? >ALA^C 76 27.16 36.49 26.20 28.43 36.91 25.46 27.80 36.70 25.83 2 0 1000.00 -999 ? >ILE^C 77 22.95 36.46 23.91 21.68 35.88 24.40 22.31 36.17 24.16 3 0 1000.00 -999 ? >VAL^C 78 25.32 37.34 19.95 27.50 37.44 19.59 26.41 37.39 19.77 3 0 1000.00 -999 ? >GLY^C 79 23.36 37.40 16.69 23.11 37.55 17.47 23.23 37.47 17.08 1 0 1000.00 -999 ? >VAL^C 80 20.23 38.53 18.57 19.76 39.19 20.63 20.00 38.86 19.60 3 0 1000.00 -999 ? >ASP^C 81 17.08 37.99 15.36 16.01 38.58 13.56 16.55 38.28 14.46 2 0 1000.00 -999 ? >VAL^C 82 13.51 40.17 17.40 13.18 41.85 18.76 13.35 41.01 18.08 3 0 1000.00 -999 ? >ASP^C 83 10.49 37.41 15.02 12.39 36.92 14.00 11.44 37.17 14.51 2 0 1000.00 -999 ? >TYR^C 84 7.59 42.49 16.31 9.35 44.05 17.83 8.47 43.27 17.07 3 0 1000.00 -999 ? >GLU^C 85 3.03 36.01 13.45 2.93 36.49 11.36 2.98 36.25 12.40 2 0 1000.00 -999 ? >VAL^C 86 -0.02 38.82 15.26 -1.40 40.43 14.72 -0.71 39.63 14.99 3 0 1000.00 -999 ? >VAL.C 87 -1.36 35.72 17.04 0.28 35.26 18.48 -0.54 35.49 17.76 3 0 1000.00 -999 ? >ARG.C 88 -3.91 33.20 22.30 -2.29 31.80 24.55 -3.10 32.50 23.42 2 0 1000.00 -999 ? >ASP.C 89 -8.57 36.67 17.42 -9.40 35.43 15.92 -8.99 36.05 16.67 2 0 1000.00 -999 ? >GLY.C 90 -5.44 40.51 17.48 -5.24 39.85 17.95 -5.34 40.18 17.72 1 0 1000.00 -999 ? >MET.C 91 -2.52 40.28 19.99 -4.72 38.13 22.74 -3.62 39.21 21.36 2 0 1000.00 -999 ? >LEU^C 92 1.80 42.29 19.03 2.95 42.90 17.23 2.37 42.60 18.13 3 0 1000.00 -999 ? >MET^C 93 3.67 38.01 20.05 5.13 34.26 19.40 4.40 36.13 19.72 2 0 1000.00 -999 ? >VAL^C 94 7.34 39.03 20.26 8.14 40.96 20.92 7.74 40.00 20.59 3 0 1000.00 -999 ? >ALA^C 95 10.05 36.41 19.95 9.71 35.28 18.98 9.88 35.85 19.47 2 0 1000.00 -999 ? >VAL^C 96 13.71 36.96 20.55 14.36 38.70 21.76 14.03 37.83 21.16 3 0 1000.00 -999 ? >SER^C 97 16.48 34.68 19.37 16.31 32.66 18.06 16.39 33.67 18.72 2 0 1000.00 -999 ? >GLY^C 98 20.20 34.69 19.96 19.95 33.88 19.92 20.07 34.29 19.94 1 0 1000.00 -999 ? >THR^C 99 23.30 32.55 20.20 24.39 31.65 18.53 23.85 32.10 19.37 2 0 1000.00 -999 ? >ALA^C 100 24.45 31.91 23.75 23.64 31.11 24.78 24.05 31.51 24.27 2 0 1000.00 -999 ? >VAL^C 101 28.24 31.91 23.99 28.51 33.30 22.29 28.38 32.60 23.14 3 0 1000.00 -999 ? >ARG^C 102 31.71 31.45 29.33 31.49 32.06 32.31 31.60 31.76 30.82 2 0 1000.00 -999 ? >ILE.C 103 33.14 36.01 25.55 32.38 37.00 25.19 32.76 36.50 25.37 3 0 1000.00 -999 ? >MET.D 1 25.96 59.37 15.81 22.80 57.60 17.88 24.38 58.48 16.84 2 0 1000.00 -999 ? >ILE^D 2 28.11 55.83 13.19 29.34 55.54 12.46 28.72 55.68 12.83 3 0 1000.00 -999 ? >VAL^D 3 23.74 54.24 12.57 21.83 54.83 13.56 22.79 54.54 13.06 3 0 1000.00 -999 ? >THR.D 4 24.13 51.14 10.35 26.07 50.13 10.17 25.10 50.63 10.26 2 0 1000.00 -999 ? >THR.D 5 22.30 47.89 9.45 21.14 48.44 7.66 21.72 48.16 8.56 2 0 1000.00 -999 ? >THR.D 6 25.71 46.19 9.16 27.04 47.61 8.14 26.37 46.90 8.65 2 0 1000.00 -999 ? >SER.D 7 27.40 44.28 12.00 26.38 42.10 11.53 26.89 43.19 11.76 2 0 1000.00 -999 ? >GLY.D 8 30.29 46.68 12.37 29.80 47.03 11.81 30.04 46.86 12.09 1 0 1000.00 -999 ? >ILE.D 9 31.93 51.16 12.61 30.80 52.18 12.44 31.37 51.67 12.52 3 0 1000.00 -999 ? >GLN.D 10 34.33 48.07 7.37 34.60 47.68 5.30 34.46 47.87 6.34 2 0 1000.00 -999 ? >GLY.D 11 37.86 51.67 10.64 37.47 51.26 11.19 37.67 51.46 10.92 1 0 1000.00 -999 ? >LYS.D 12 36.82 51.82 14.31 37.46 56.49 11.85 37.14 54.15 13.08 2 0 1000.00 -999 ? >GLU.D 13 38.15 48.26 19.26 38.68 46.24 18.91 38.42 47.25 19.09 2 0 1000.00 -999 ? >ILE.D 14 32.67 48.12 19.14 31.36 47.89 18.83 32.02 48.01 18.99 3 0 1000.00 -999 ? >ILE.D 15 35.24 51.45 23.19 35.78 52.49 23.34 35.51 51.97 23.26 3 0 1000.00 -999 ? >GLU^D 16 30.37 49.53 26.41 30.39 49.52 28.54 30.38 49.52 27.47 2 0 1000.00 -999 ? >TYR^D 17 29.22 45.10 22.05 30.68 44.36 19.80 29.95 44.73 20.92 3 0 1000.00 -999 ? >ILE^D 18 25.95 50.43 25.55 26.13 51.75 25.68 26.04 51.09 25.62 3 0 1000.00 -999 ? >ASP^D 19 21.86 48.31 26.14 20.32 47.06 26.99 21.09 47.69 26.56 2 0 1000.00 -999 ? >ILE^D 20 19.60 45.11 22.51 19.42 43.93 21.76 19.51 44.52 22.14 3 0 1000.00 -999 ? >VAL^D 21 17.85 49.42 21.82 19.43 50.92 21.73 18.64 50.17 21.77 3 0 1000.00 -999 ? >ASN^D 22 13.49 48.47 20.80 14.35 46.50 20.77 13.92 47.48 20.79 2 0 1000.00 -999 ? >GLY^D 23 11.87 51.99 18.82 11.78 51.18 18.50 11.82 51.59 18.66 1 0 1000.00 -999 ? >GLU^D 24 8.06 49.54 19.34 8.65 50.62 21.05 8.35 50.08 20.19 2 0 1000.00 -999 ? >ALA^D 25 5.50 53.53 16.12 5.94 54.82 15.49 5.72 54.18 15.81 2 0 1000.00 -999 ? >ILE^D 26 0.93 52.00 15.89 0.32 51.24 16.67 0.63 51.62 16.28 3 0 1000.00 -999 ? >MET.D 27 0.53 54.52 12.03 0.95 53.32 8.03 0.74 53.92 10.03 2 0 1000.00 -999 ? >GLY.D 28 -2.58 56.64 12.53 -2.44 56.06 11.95 -2.51 56.35 12.24 1 0 1000.00 -999 ? >ALA.D 29 -5.99 55.27 11.51 -7.24 55.24 12.41 -6.61 55.26 11.96 2 0 1000.00 -999 ? >ASN^D 30 -8.21 54.57 7.31 -9.00 55.26 5.48 -8.61 54.92 6.40 2 0 1000.00 -999 ? >ILE^D 31 -9.11 60.26 7.93 -8.76 61.53 8.50 -8.93 60.90 8.22 3 0 1000.00 -999 ? >VAL^D 32 -11.09 58.38 4.35 -12.15 60.24 4.64 -11.62 59.31 4.50 3 0 1000.00 -999 ? >ARG.D 33 -11.74 57.35 -1.45 -13.93 56.71 -3.32 -12.84 57.03 -2.38 2 0 1000.00 -999 ? >ASP.D 34 -4.92 57.24 -0.46 -3.03 56.58 0.19 -3.97 56.91 -0.14 2 0 1000.00 -999 ? >LEU^D 35 -6.93 60.90 3.79 -6.45 62.99 3.98 -6.69 61.94 3.89 3 0 1000.00 -999 ? >PHE^D 36 -3.70 56.31 6.09 -4.80 53.97 4.97 -4.25 55.14 5.53 3 0 1000.00 -999 ? >ALA.D 37 -3.95 60.33 10.33 -4.89 60.06 11.51 -4.42 60.19 10.92 2 0 1000.00 -999 ? >SER.D 38 -0.83 61.61 12.06 0.50 62.99 13.57 -0.17 62.30 12.82 2 0 1000.00 -999 ? >VAL.D 39 1.28 58.94 13.74 2.93 57.61 13.11 2.11 58.27 13.43 3 0 1000.00 -999 ? >ARG.D 40 4.85 63.62 15.60 5.13 66.31 14.39 4.99 64.96 15.00 2 0 1000.00 -999 ? >ASP.D 41 -2.70 61.53 17.96 -4.63 62.06 17.22 -3.66 61.79 17.59 2 0 1000.00 -999 ? >VAL.D 42 -1.26 65.98 19.45 -0.56 66.48 21.48 -0.91 66.23 20.47 3 0 1000.00 -999 ? >VAL.D 43 -1.32 69.63 18.08 -1.95 71.60 18.89 -1.64 70.61 18.49 3 0 1000.00 -999 ? >GLY.D 44 0.88 69.88 14.97 0.29 69.32 14.91 0.58 69.60 14.94 1 0 1000.00 -999 ? >GLY.D 45 0.33 66.41 13.47 0.09 67.08 13.23 0.21 66.74 13.35 1 0 1000.00 -999 ? >ARG.D 46 2.67 67.97 7.76 4.52 70.15 8.93 3.59 69.06 8.35 2 0 1000.00 -999 ? >ALA.D 47 -2.51 63.83 7.78 -4.02 63.96 7.67 -3.27 63.90 7.72 2 0 1000.00 -999 ? >GLY.D 48 -1.36 62.30 4.48 -1.69 61.70 4.90 -1.53 62.00 4.69 1 0 1000.00 -999 ? >SER~D 49 -0.88 59.30 2.19 1.35 59.43 1.21 0.24 59.36 1.70 2 0 1000.00 -999 ? >TYR~D 50 -0.54 53.18 3.70 -0.25 50.88 5.30 -0.39 52.03 4.50 3 0 1000.00 -999 ? >GLU~D 51 4.66 54.82 0.23 5.80 55.36 -1.50 5.23 55.09 -0.64 2 0 1000.00 -999 ? >SER~D 52 4.11 59.37 3.74 2.13 60.77 3.48 3.12 60.07 3.61 2 0 1000.00 -999 ? >LYS~D 53 2.62 58.19 7.03 2.07 62.46 8.28 2.34 60.33 7.65 2 0 1000.00 -999 ? >LEU~D 54 4.50 53.88 5.77 5.78 52.23 5.11 5.14 53.05 5.44 3 0 1000.00 -999 ? >LYS~D 55 7.69 56.90 6.41 11.81 60.91 5.69 9.75 58.90 6.05 2 0 1000.00 -999 ? >GLU~D 56 5.35 60.97 10.57 3.36 61.64 11.10 4.35 61.31 10.84 2 0 1000.00 -999 ? >ALA~D 57 6.17 56.24 11.65 5.08 55.19 11.40 5.63 55.72 11.53 2 0 1000.00 -999 ? >ARG~D 58 11.58 53.08 7.72 10.14 53.56 5.06 10.86 53.32 6.39 2 0 1000.00 -999 ? >ASP~D 59 10.92 59.43 10.53 12.44 59.76 8.98 11.68 59.59 9.76 2 0 1000.00 -999 ? >ILE~D 60 8.11 58.55 15.16 7.02 59.17 15.45 7.56 58.86 15.30 3 0 1000.00 -999 ? >ALA~D 61 10.55 54.69 15.68 10.10 53.48 14.91 10.32 54.09 15.29 2 0 1000.00 -999 ? >MET~D 62 14.08 55.46 14.47 15.46 53.79 12.14 14.77 54.62 13.31 2 0 1000.00 -999 ? >ASP~D 63 13.54 59.95 16.17 14.13 60.79 14.28 13.84 60.37 15.22 2 0 1000.00 -999 ? >GLU~D 64 10.88 56.19 20.83 9.10 55.00 20.64 9.99 55.60 20.73 2 0 1000.00 -999 ? >MET~D 65 15.78 54.30 19.15 17.24 51.05 16.83 16.51 52.67 17.99 2 0 1000.00 -999 ? >LYS~D 66 18.48 57.00 18.71 18.89 58.64 12.60 18.69 57.82 15.65 2 0 1000.00 -999 ? >GLU~D 67 15.62 60.45 23.17 13.76 61.52 23.28 14.69 60.98 23.22 2 0 1000.00 -999 ? >LEU~D 68 16.64 54.54 23.74 15.67 53.54 25.42 16.16 54.04 24.58 3 0 1000.00 -999 ? >ALA~D 69 20.93 55.06 22.61 21.26 54.88 21.12 21.09 54.97 21.87 2 0 1000.00 -999 ? >LYS~D 70 22.01 58.63 23.39 24.22 62.52 19.50 23.11 60.58 21.44 2 0 1000.00 -999 ? >GLN~D 71 17.95 58.81 27.03 16.07 57.87 27.46 17.01 58.34 27.24 2 0 1000.00 -999 ? >LYS~D 72 22.67 55.28 27.39 19.61 50.85 28.59 21.14 53.06 27.99 2 0 1000.00 -999 ? >GLY.D 73 25.85 57.14 26.43 25.46 56.62 25.95 25.66 56.88 26.19 1 0 1000.00 -999 ? >ALA.D 74 26.13 55.46 23.01 25.14 54.49 22.42 25.63 54.98 22.72 2 0 1000.00 -999 ? >ASN.D 75 29.13 57.90 20.08 30.84 56.65 20.36 29.99 57.28 20.22 2 0 1000.00 -999 ? >ALA^D 76 26.79 54.55 17.42 28.08 53.96 16.76 27.43 54.26 17.09 2 0 1000.00 -999 ? >ILE^D 77 22.67 52.28 16.82 21.41 52.53 17.39 22.04 52.40 17.10 3 0 1000.00 -999 ? >VAL^D 78 25.04 48.82 14.68 27.07 48.39 15.42 26.06 48.61 15.05 3 0 1000.00 -999 ? >GLY^D 79 23.10 45.78 13.44 22.82 46.54 13.58 22.96 46.16 13.51 1 0 1000.00 -999 ? >VAL^D 80 19.96 47.80 12.92 19.63 49.97 12.84 19.79 48.89 12.88 3 0 1000.00 -999 ? >ASP^D 81 16.84 44.39 12.15 15.46 43.22 10.89 16.15 43.80 11.52 2 0 1000.00 -999 ? >VAL^D 82 13.49 47.17 10.67 13.18 49.09 9.63 13.34 48.13 10.15 3 0 1000.00 -999 ? >ASP^D 83 10.24 44.27 12.31 11.72 42.66 12.33 10.98 43.46 12.32 2 0 1000.00 -999 ? >TYR^D 84 7.55 47.25 7.82 9.41 49.18 7.01 8.48 48.21 7.41 3 0 1000.00 -999 ? >GLU^D 85 2.88 42.10 12.41 3.30 40.68 10.87 3.09 41.39 11.64 2 0 1000.00 -999 ? >VAL^D 86 -0.14 45.01 10.56 -1.50 45.23 8.85 -0.82 45.12 9.71 3 0 1000.00 -999 ? >VAL^D 87 -1.71 45.13 14.03 -0.13 46.18 15.17 -0.92 45.65 14.60 3 0 1000.00 -999 ? >ARG~D 88 -6.88 46.17 19.00 -9.17 44.38 20.01 -8.02 45.28 19.50 2 0 1000.00 -999 ? >ASP~D 89 -8.66 47.89 13.48 -9.25 47.22 15.45 -8.95 47.56 14.46 2 0 1000.00 -999 ? >GLY~D 90 -5.28 47.50 9.87 -5.07 47.78 10.55 -5.17 47.64 10.21 1 0 1000.00 -999 ? >MET^D 91 -2.82 49.96 11.44 -4.10 52.21 14.72 -3.46 51.08 13.08 2 0 1000.00 -999 ? >LEU^D 92 1.38 49.61 9.05 3.34 49.30 8.16 2.36 49.46 8.60 3 0 1000.00 -999 ? >MET^D 93 3.48 48.98 13.09 5.22 47.70 16.11 4.35 48.34 14.60 2 0 1000.00 -999 ? >VAL^D 94 7.13 49.82 12.46 7.75 51.08 10.74 7.44 50.45 11.60 3 0 1000.00 -999 ? >ALA^D 95 9.65 48.46 14.95 9.27 47.17 15.66 9.46 47.82 15.31 2 0 1000.00 -999 ? >VAL^D 96 13.39 49.16 14.81 13.37 51.32 14.26 13.38 50.24 14.53 3 0 1000.00 -999 ? >SER^D 97 16.09 47.38 16.82 15.90 45.14 15.94 16.00 46.26 16.38 2 0 1000.00 -999 ? >GLY^D 98 19.89 47.66 17.05 19.59 47.63 17.84 19.74 47.65 17.45 1 0 1000.00 -999 ? >THR^D 99 22.90 47.43 19.39 24.03 45.60 19.63 23.46 46.51 19.51 2 0 1000.00 -999 ? >ALA^D 100 24.02 50.71 21.07 23.27 51.44 22.19 23.64 51.08 21.63 2 0 1000.00 -999 ? >VAL^D 101 27.80 50.91 21.18 28.07 49.74 19.24 27.94 50.32 20.21 3 0 1000.00 -999 ? >ARG^D 102 30.90 55.81 24.00 30.83 58.87 24.17 30.86 57.34 24.09 2 0 1000.00 -999 ? >ILE.D 103 32.72 53.75 17.87 32.00 54.04 16.98 32.36 53.89 17.43 3 0 1000.00 -999 ? >MET.E 1 26.93 51.56 -7.80 24.17 53.64 -5.51 25.55 52.60 -6.65 2 0 1000.00 -999 ? >ILE^E 2 28.37 48.06 -4.75 29.51 47.50 -4.61 28.94 47.78 -4.68 3 0 1000.00 -999 ? >VAL^E 3 23.95 47.46 -3.65 22.02 48.46 -4.02 22.99 47.96 -3.83 3 0 1000.00 -999 ? >THR.E 4 24.53 44.44 -1.37 26.49 43.90 -0.54 25.51 44.17 -0.96 2 0 1000.00 -999 ? >THR.E 5 22.74 42.44 1.39 21.64 40.76 0.37 22.19 41.60 0.88 2 0 1000.00 -999 ? >THR.E 6 26.17 41.94 3.02 27.92 40.68 2.49 27.04 41.31 2.76 2 0 1000.00 -999 ? >SER.E 7 27.89 44.09 5.71 27.29 43.31 7.94 27.59 43.70 6.82 2 0 1000.00 -999 ? >GLY.E 8 30.72 45.31 3.54 30.34 44.74 3.10 30.53 45.03 3.32 1 0 1000.00 -999 ? >ILE.E 9 32.21 46.92 -0.64 31.15 47.35 -1.76 31.68 47.13 -1.20 3 0 1000.00 -999 ? >GLN.E 10 34.72 40.78 1.43 34.34 38.69 1.20 34.53 39.73 1.32 2 0 1000.00 -999 ? >GLY.E 11 38.15 44.87 -1.17 37.65 45.33 -0.65 37.90 45.10 -0.91 1 0 1000.00 -999 ? >LYS.E 12 36.91 48.37 -0.37 37.13 50.57 -5.70 37.02 49.47 -3.03 2 0 1000.00 -999 ? >GLU.E 13 39.81 50.49 3.21 41.51 51.63 3.83 40.66 51.06 3.52 2 0 1000.00 -999 ? >ILE.E 14 32.95 51.82 4.69 31.67 51.46 4.91 32.31 51.64 4.80 3 0 1000.00 -999 ? >ILE.E 15 34.96 56.99 2.81 35.51 57.74 1.81 35.24 57.36 2.31 3 0 1000.00 -999 ? >GLU^E 16 30.95 59.24 6.84 30.02 61.12 6.56 30.49 60.18 6.70 2 0 1000.00 -999 ? >TYR^E 17 29.01 53.25 8.21 30.46 50.86 8.08 29.74 52.06 8.15 3 0 1000.00 -999 ? >ILE^E 18 25.87 58.44 4.27 26.53 59.69 4.11 26.20 59.06 4.19 3 0 1000.00 -999 ? >ASP^E 19 21.67 58.16 6.37 20.12 58.60 7.83 20.89 58.38 7.10 2 0 1000.00 -999 ? >ILE^E 20 19.40 53.65 7.97 19.14 52.55 8.84 19.27 53.10 8.40 3 0 1000.00 -999 ? >VAL^E 21 17.82 54.59 3.66 19.48 55.09 2.26 18.65 54.84 2.96 3 0 1000.00 -999 ? >ASN^E 22 13.56 53.01 3.90 14.45 52.61 5.81 14.00 52.81 4.85 2 0 1000.00 -999 ? >GLY^E 23 12.16 52.42 -0.19 12.05 51.83 0.45 12.11 52.12 0.13 1 0 1000.00 -999 ? >GLU^E 24 8.40 52.13 1.98 8.38 54.25 1.77 8.39 53.19 1.87 2 0 1000.00 -999 ? >ALA^E 25 6.13 49.92 -3.03 6.68 49.20 -4.24 6.40 49.56 -3.64 2 0 1000.00 -999 ? >ILE^E 26 1.48 49.97 -1.67 0.67 50.29 -0.50 1.08 50.13 -1.08 3 0 1000.00 -999 ? >MET.E 27 1.32 46.57 -4.94 2.15 43.15 -6.92 1.73 44.86 -5.93 2 0 1000.00 -999 ? >GLY.E 28 -2.33 46.31 -5.95 -2.07 45.78 -5.47 -2.20 46.04 -5.71 1 0 1000.00 -999 ? >ALA.E 29 -5.39 45.35 -3.89 -6.39 46.35 -3.31 -5.89 45.85 -3.60 2 0 1000.00 -999 ? >ARG.E 40 0.04 17.70 -3.94 0.70 16.61 -1.13 0.37 17.15 -2.54 2 0 1000.00 -999 ? >ASP.E 41 -1.18 24.48 -8.35 -0.80 23.73 -10.37 -0.99 24.10 -9.36 2 0 1000.00 -999 ? >VAL^E 42 2.96 25.47 -6.25 4.15 24.69 -4.59 3.56 25.08 -5.42 3 0 1000.00 -999 ? >VAL^E 43 4.02 28.02 -8.85 2.58 28.77 -10.39 3.30 28.39 -9.62 3 0 1000.00 -999 ? >GLY^E 44 7.23 30.00 -9.27 6.49 30.20 -9.55 6.86 30.10 -9.41 1 0 1000.00 -999 ? >GLY.E 45 7.23 33.77 -9.49 7.47 33.24 -10.02 7.35 33.51 -9.76 1 0 1000.00 -999 ? >ARG.E 46 12.13 35.05 -13.32 14.07 32.65 -13.50 13.10 33.85 -13.41 2 0 1000.00 -999 ? >ALA.E 47 6.29 30.72 -14.25 5.50 29.70 -13.41 5.90 30.21 -13.83 2 0 1000.00 -999 ? >GLY.E 48 4.77 31.81 -17.55 5.30 32.23 -17.17 5.03 32.02 -17.36 1 0 1000.00 -999 ? >SER.E 49 6.54 35.20 -17.64 6.18 36.06 -15.42 6.36 35.63 -16.53 2 0 1000.00 -999 ? >TYR.E 50 11.83 37.79 -19.62 14.56 38.31 -19.87 13.20 38.05 -19.74 3 0 1000.00 -999 ? >GLU.E 51 11.58 40.59 -15.83 11.05 42.29 -16.97 11.31 41.44 -16.40 2 0 1000.00 -999 ? >SER.E 52 8.86 37.77 -11.66 9.18 38.44 -9.32 9.02 38.11 -10.49 2 0 1000.00 -999 ? >LYS.E 53 5.41 39.18 -10.90 4.04 34.87 -13.80 4.73 37.03 -12.35 2 0 1000.00 -999 ? >LEU~E 54 7.14 40.53 -6.56 5.65 39.50 -5.29 6.40 40.01 -5.92 3 0 1000.00 -999 ? >LYS~E 55 9.80 42.65 -10.03 14.21 44.01 -13.06 12.00 43.33 -11.54 2 0 1000.00 -999 ? >GLU~E 56 6.43 47.19 -12.36 4.57 47.21 -13.38 5.50 47.20 -12.87 2 0 1000.00 -999 ? >ALA~E 57 7.13 46.41 -6.96 6.27 45.44 -6.11 6.70 45.93 -6.53 2 0 1000.00 -999 ? >ARG~E 58 12.39 42.09 -5.09 10.90 39.66 -6.27 11.64 40.88 -5.68 2 0 1000.00 -999 ? >ASP~E 59 12.34 47.49 -9.95 14.25 46.75 -10.60 13.30 47.12 -10.28 2 0 1000.00 -999 ? >ILE~E 60 8.54 50.70 -7.48 7.33 51.08 -7.87 7.93 50.89 -7.68 3 0 1000.00 -999 ? >ALA~E 61 11.11 50.05 -3.86 10.74 48.81 -2.97 10.93 49.43 -3.42 2 0 1000.00 -999 ? >MET~E 62 14.84 49.75 -4.70 16.89 46.14 -4.21 15.86 47.94 -4.45 2 0 1000.00 -999 ? >ASP~E 63 13.84 53.06 -8.22 14.50 51.93 -9.94 14.17 52.50 -9.08 2 0 1000.00 -999 ? >GLU~E 64 11.30 55.66 -2.78 9.48 54.87 -2.04 10.39 55.27 -2.41 2 0 1000.00 -999 ? >MET~E 65 16.04 53.69 -1.76 17.51 50.31 0.41 16.77 52.00 -0.68 2 0 1000.00 -999 ? >LYS~E 66 18.79 54.29 -4.38 20.12 49.48 -8.41 19.45 51.88 -6.40 2 0 1000.00 -999 ? >GLU~E 67 16.09 58.13 -7.30 17.69 57.00 -8.12 16.89 57.57 -7.71 2 0 1000.00 -999 ? >LEU~E 68 16.65 58.17 -0.45 16.00 59.06 1.42 16.33 58.61 0.48 3 0 1000.00 -999 ? >ALA~E 69 21.05 57.35 -1.11 21.45 55.90 -1.33 21.25 56.62 -1.22 2 0 1000.00 -999 ? >LYS~E 70 22.24 59.28 -4.15 22.25 60.77 -10.25 22.24 60.02 -7.20 2 0 1000.00 -999 ? >GLN~E 71 18.28 63.61 -2.49 16.20 63.11 -2.73 17.24 63.36 -2.61 2 0 1000.00 -999 ? >LYS~E 72 22.69 61.86 0.46 19.26 61.25 4.64 20.97 61.56 2.55 2 0 1000.00 -999 ? >GLY.E 73 25.99 61.60 -1.49 25.62 60.96 -1.21 25.80 61.28 -1.35 1 0 1000.00 -999 ? >ALA.E 74 26.30 57.77 -1.31 25.20 56.87 -0.72 25.75 57.32 -1.02 2 0 1000.00 -999 ? >ASN.E 75 29.40 56.03 -4.51 31.09 55.83 -3.23 30.25 55.93 -3.87 2 0 1000.00 -999 ? >ALA^E 76 27.09 52.34 -2.26 28.44 51.69 -1.87 27.76 52.01 -2.07 2 0 1000.00 -999 ? >ILE^E 77 22.98 50.80 -0.65 21.68 51.46 -0.66 22.33 51.13 -0.65 3 0 1000.00 -999 ? >VAL^E 78 25.28 47.77 2.21 27.32 48.44 2.86 26.30 48.11 2.53 3 0 1000.00 -999 ? >GLY^E 79 23.36 45.57 4.61 23.09 45.91 3.93 23.23 45.74 4.27 1 0 1000.00 -999 ? >VAL^E 80 20.16 45.74 2.55 20.30 46.10 0.34 20.23 45.92 1.45 3 0 1000.00 -999 ? >ASP^E 81 16.81 43.70 5.16 15.46 42.07 5.72 16.14 42.88 5.44 2 0 1000.00 -999 ? >VAL^E 82 13.76 43.13 1.88 13.66 42.94 -0.29 13.71 43.03 0.79 3 0 1000.00 -999 ? >ASP^E 83 10.29 43.81 5.09 11.80 43.62 6.67 11.05 43.71 5.88 2 0 1000.00 -999 ? >TYR^E 84 8.08 40.32 0.71 10.04 40.11 -1.31 9.06 40.22 -0.30 3 0 1000.00 -999 ? >GLU^E 85 3.45 43.16 6.80 4.59 41.53 7.56 4.02 42.34 7.18 2 0 1000.00 -999 ? >VAL^E 86 0.20 42.24 3.30 -1.20 40.72 2.57 -0.50 41.48 2.93 3 0 1000.00 -999 ? >VAL.E 87 -0.88 45.72 4.27 0.55 47.40 4.02 -0.16 46.56 4.15 3 0 1000.00 -999 ? >ARG.E 88 -3.49 50.97 1.98 -4.89 53.37 0.68 -4.19 52.17 1.33 2 0 1000.00 -999 ? >ASP.E 89 -8.53 46.24 1.35 -9.93 46.71 2.91 -9.23 46.47 2.13 2 0 1000.00 -999 ? >GLY.E 90 -5.10 42.78 0.47 -4.77 43.48 0.62 -4.93 43.13 0.55 1 0 1000.00 -999 ? >MET.E 91 -2.31 45.11 -0.72 -4.16 48.66 -1.32 -3.23 46.89 -1.02 2 0 1000.00 -999 ? >LEU^E 92 1.82 42.80 -1.90 2.16 40.69 -1.92 1.99 41.75 -1.91 3 0 1000.00 -999 ? >MET^E 93 3.98 46.07 0.38 4.94 48.41 3.56 4.46 47.24 1.97 2 0 1000.00 -999 ? >VAL^E 94 7.61 45.40 -0.49 8.36 44.15 -2.16 7.98 44.77 -1.33 3 0 1000.00 -999 ? >ALA^E 95 9.91 47.43 1.73 9.37 47.66 3.13 9.64 47.55 2.43 2 0 1000.00 -999 ? >VAL^E 96 13.67 47.63 1.23 14.39 47.15 -0.83 14.03 47.39 0.20 3 0 1000.00 -999 ? >SER^E 97 16.21 48.98 3.76 16.24 47.53 5.71 16.22 48.26 4.73 2 0 1000.00 -999 ? >GLY^E 98 19.98 49.45 3.72 19.65 50.13 4.09 19.82 49.79 3.91 1 0 1000.00 -999 ? >THR^E 99 22.85 51.58 4.92 23.83 51.31 6.86 23.34 51.44 5.89 2 0 1000.00 -999 ? >ALA^E 100 24.04 54.28 2.52 23.33 55.55 2.18 23.69 54.91 2.35 2 0 1000.00 -999 ? >VAL^E 101 27.85 54.56 2.42 28.34 52.42 2.84 28.09 53.49 2.63 3 0 1000.00 -999 ? >ARG^E 102 30.80 59.07 -0.99 30.56 59.98 -3.88 30.68 59.53 -2.44 2 0 1000.00 -999 ? >ILE.E 103 33.09 52.66 -1.03 32.36 51.67 -1.49 32.72 52.16 -1.26 3 0 1000.00 -999 ?