REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-07 3BID COMPND UPF0339 PROTEIN NMB1088; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS MC58; SOURCE 3 ORGANISM_TAXID: 122586; SOURCE 4 STRAIN: MC58 / SEROGROUP B; SOURCE 5 GENE: NMB1088, 903505; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,H.NEELY,J.SEETHARAMAN,L.MAO,Y.FANG,R.XIAO, AUTHOR 2 L.A.OWEN,M.MAGLAQUI,K.CUNNINGHAM,M.C.BARAN,T.B.ACTON, AUTHOR 3 G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE B 1 8 HET MSE C 1 8 HET MSE D 1 8 HET MSE E 1 8 HET MSE F 1 8 HET MSE G 1 8 HET MSE H 1 8 >MET?A 1 6.30 8.54 8.54 4.46 9.47 4.78 5.38 9.00 6.66 2 0 1000.00 -999 ? >TYR^A 2 6.67 4.53 11.34 4.85 4.57 13.47 5.76 4.55 12.40 3 0 1000.00 -999 ? >PHE^A 3 5.89 1.09 5.34 5.44 2.11 2.76 5.66 1.60 4.05 3 0 1000.00 -999 ? >GLU^A 4 3.40 -0.89 12.83 2.21 0.31 14.12 2.81 -0.29 13.47 2 0 1000.00 -999 ? >ILE^A 5 5.07 -5.74 9.33 5.62 -6.47 8.19 5.34 -6.11 8.76 3 0 1000.00 -999 ? >TYR^A 6 -0.39 -5.39 12.48 -2.65 -4.44 11.10 -1.52 -4.91 11.79 3 0 1000.00 -999 ? >LYS^A 7 -0.62 -9.96 12.64 1.35 -15.46 13.76 0.37 -12.71 13.20 2 0 1000.00 -999 ? >ASP.A 8 -5.42 -9.73 11.82 -5.37 -11.17 10.28 -5.40 -10.45 11.05 2 0 1000.00 -999 ? >ALA.A 9 -6.76 -12.71 14.51 -8.13 -12.38 15.08 -7.45 -12.55 14.80 2 0 1000.00 -999 ? >LYS.A 10 -6.98 -14.73 11.29 -11.81 -12.96 7.48 -9.40 -13.84 9.39 2 0 1000.00 -999 ? >GLY.A 11 -3.23 -15.39 11.41 -3.53 -14.84 10.93 -3.38 -15.11 11.17 1 0 1000.00 -999 ? >GLU.A 12 -4.81 -13.77 7.17 -6.37 -13.00 5.96 -5.59 -13.39 6.57 2 0 1000.00 -999 ? >TYR^A 13 2.24 -11.98 8.73 3.45 -13.73 10.54 2.85 -12.86 9.63 3 0 1000.00 -999 ? >ARG^A 14 -4.04 -6.49 8.66 -6.66 -7.40 7.32 -5.35 -6.94 7.99 2 0 1000.00 -999 ? >TRP^A 15 1.33 -4.23 3.59 0.40 -0.59 2.40 0.87 -2.41 2.99 3 0 1000.00 -999 ? >ARG^A 16 -1.29 0.04 10.97 -4.10 -0.78 11.82 -2.70 -0.37 11.40 2 0 1000.00 -999 ? >LEU^A 17 1.58 4.26 5.49 3.42 5.21 4.87 2.50 4.73 5.18 3 0 1000.00 -999 ? >LYS^A 18 1.50 5.61 10.00 0.21 2.64 15.48 0.85 4.13 12.74 2 0 1000.00 -999 ? >ALA.A 19 2.07 9.36 10.22 1.01 10.29 9.66 1.54 9.83 9.94 2 0 1000.00 -999 ? >ALA.A 20 3.18 11.69 13.01 3.37 13.20 12.86 3.27 12.45 12.93 2 0 1000.00 -999 ? >ASN.A 21 -1.08 12.92 14.96 -2.00 12.96 13.04 -1.54 12.94 14.00 2 0 1000.00 -999 ? >HIS.A 22 0.44 6.38 16.74 1.64 4.82 17.49 1.04 5.60 17.11 3 0 1000.00 -999 ? >GLU.A 23 -4.08 10.70 12.19 -6.06 10.31 11.51 -5.07 10.50 11.85 2 0 1000.00 -999 ? >ILE^A 24 -4.15 4.46 9.68 -4.39 3.11 10.08 -4.27 3.78 9.88 3 0 1000.00 -999 ? >ILE^A 25 -1.19 7.40 5.44 -0.22 8.31 5.20 -0.71 7.86 5.32 3 0 1000.00 -999 ? >ALA^A 26 -2.61 3.57 3.91 -1.59 3.58 2.78 -2.10 3.58 3.34 2 0 1000.00 -999 ? >GLN^A 27 -5.35 0.18 6.53 -4.57 -1.17 7.97 -4.96 -0.49 7.25 2 0 1000.00 -999 ? >GLY.A 28 -2.25 -3.34 3.43 -3.02 -3.24 3.63 -2.63 -3.29 3.53 1 0 1000.00 -999 ? >GLU.A 29 -5.03 -7.63 0.44 -6.69 -6.43 -0.07 -5.86 -7.03 0.19 2 0 1000.00 -999 ? >GLY.A 30 -3.96 -10.06 4.01 -3.59 -9.81 3.33 -3.78 -9.93 3.67 1 0 1000.00 -999 ? >TYR.A 31 0.75 -10.06 2.54 1.06 -8.21 0.45 0.90 -9.14 1.49 3 0 1000.00 -999 ? >THR.A 32 0.08 -15.64 4.21 0.10 -17.38 2.88 0.09 -16.51 3.54 2 0 1000.00 -999 ? >SER~A 33 3.69 -15.08 5.29 5.86 -15.57 4.33 4.78 -15.33 4.81 2 0 1000.00 -999 ? >LYS~A 34 5.68 -12.43 7.05 9.70 -11.81 11.27 7.69 -12.12 9.16 2 0 1000.00 -999 ? >GLN~A 35 9.71 -14.00 2.57 11.53 -13.05 3.15 10.62 -13.53 2.86 2 0 1000.00 -999 ? >ASN~A 36 4.39 -12.75 1.08 4.87 -14.71 0.41 4.63 -13.73 0.74 2 0 1000.00 -999 ? >CYH~A 37 4.40 -8.89 3.42 3.09 -7.40 5.33 3.74 -8.14 4.37 2 0 1000.00 -999 ? >GLN~A 38 10.16 -7.23 4.92 11.59 -8.17 6.18 10.87 -7.70 5.55 2 0 1000.00 -999 ? >HIS~A 39 8.94 -9.17 -2.11 9.80 -9.00 -4.02 9.37 -9.09 -3.07 3 0 1000.00 -999 ? >ALA~A 40 5.41 -5.90 -0.82 4.02 -6.23 -0.34 4.72 -6.07 -0.58 2 0 1000.00 -999 ? >VAL~A 41 6.53 -3.03 1.42 6.37 -2.61 3.55 6.45 -2.82 2.49 3 0 1000.00 -999 ? >ASP~A 42 11.03 -4.05 -0.21 11.86 -4.45 1.72 11.44 -4.25 0.76 2 0 1000.00 -999 ? >LEU~A 43 7.53 -3.76 -4.30 8.24 -5.39 -5.56 7.89 -4.58 -4.93 3 0 1000.00 -999 ? >LEU~A 44 5.12 0.12 -1.40 2.97 -0.10 -1.48 4.05 0.01 -1.44 3 0 1000.00 -999 ? >LYS~A 45 9.00 2.17 -1.17 12.16 0.70 3.63 10.58 1.43 1.23 2 0 1000.00 -999 ? >SER~A 46 11.09 1.53 -4.28 10.49 -0.38 -5.66 10.79 0.58 -4.97 2 0 1000.00 -999 ? >THR.A 47 8.63 3.68 -6.19 6.65 3.00 -5.70 7.64 3.34 -5.95 2 0 1000.00 -999 ? >THR.A 48 9.28 7.38 -6.83 10.66 8.17 -8.28 9.97 7.77 -7.56 2 0 1000.00 -999 ? >ALA.A 49 7.15 10.37 -7.88 7.39 11.83 -7.53 7.27 11.10 -7.71 2 0 1000.00 -999 ? >ALA.A 50 8.16 9.46 -11.44 9.59 9.22 -11.90 8.88 9.34 -11.67 2 0 1000.00 -999 ? >THR.A 51 6.16 6.22 -11.15 6.25 4.42 -9.92 6.21 5.32 -10.53 2 0 1000.00 -999 ? >PRO.A 52 4.14 4.91 -14.73 3.71 6.38 -13.08 3.93 5.64 -13.91 3 0 1000.00 -999 ? >VAL^A 53 -0.44 6.74 -11.80 -0.73 7.77 -9.90 -0.58 7.25 -10.85 3 0 1000.00 -999 ? >LYS^A 54 -3.32 5.61 -14.09 -2.99 4.61 -19.75 -3.15 5.11 -16.92 2 0 1000.00 -999 ? >GLU^A 55 -7.34 8.71 -12.52 -7.61 10.30 -11.13 -7.47 9.50 -11.83 2 0 1000.00 -999 ? >VAL.A 56 -10.09 4.78 -14.34 -9.96 2.60 -14.39 -10.03 3.69 -14.37 3 0 1000.00 -999 ? >LEU.A 57 -13.22 7.27 -12.74 -12.54 9.15 -13.54 -12.88 8.21 -13.14 3 0 1000.00 -999 ? >GLU.A 58 -18.36 4.51 -12.74 -19.57 4.54 -10.99 -18.97 4.52 -11.86 2 0 1000.00 -999 ? >MET?B 1 5.70 -0.68 -12.65 7.78 -1.09 -8.70 6.74 -0.88 -10.68 2 0 1000.00 -999 ? >TYR^B 2 1.25 0.99 -14.24 -0.32 -1.05 -15.35 0.46 -0.03 -14.80 3 0 1000.00 -999 ? >PHE^B 3 0.81 3.41 -7.73 2.61 3.07 -5.59 1.71 3.24 -6.66 3 0 1000.00 -999 ? >GLU^B 4 -5.07 0.72 -12.67 -5.14 -1.17 -13.64 -5.11 -0.22 -13.15 2 0 1000.00 -999 ? >ILE^B 5 -6.79 5.36 -8.94 -6.70 6.44 -7.94 -6.75 5.90 -8.44 3 0 1000.00 -999 ? >TYR^B 6 -10.01 -0.03 -9.55 -9.50 -2.08 -7.71 -9.76 -1.06 -8.63 3 0 1000.00 -999 ? >LYS^B 7 -13.86 2.09 -8.31 -18.09 6.27 -8.52 -15.97 4.18 -8.41 2 0 1000.00 -999 ? >ASP.B 8 -14.37 -2.18 -5.95 -14.79 -1.21 -4.13 -14.58 -1.70 -5.04 2 0 1000.00 -999 ? >ALA.B 9 -18.34 -3.09 -7.32 -18.56 -4.59 -7.54 -18.45 -3.84 -7.43 2 0 1000.00 -999 ? >LYS.B 10 -19.33 -2.13 -3.76 -16.99 -3.85 1.46 -18.16 -2.99 -1.15 2 0 1000.00 -999 ? >GLY.B 11 -18.92 1.56 -4.46 -18.30 1.26 -4.07 -18.61 1.41 -4.27 1 0 1000.00 -999 ? >GLU.B 12 -14.62 0.72 -1.67 -14.67 -0.12 0.24 -14.64 0.30 -0.71 2 0 1000.00 -999 ? >TYR^B 13 -12.86 6.31 -5.06 -14.81 7.83 -6.35 -13.83 7.07 -5.70 3 0 1000.00 -999 ? >ARG^B 14 -10.60 -1.61 -4.45 -10.70 -3.72 -2.31 -10.65 -2.67 -3.38 2 0 1000.00 -999 ? >TRP^B 15 -4.67 2.62 -2.63 -1.43 0.42 -2.29 -3.05 1.52 -2.46 3 0 1000.00 -999 ? >ARG^B 16 -4.87 -3.52 -9.60 -7.86 -3.60 -10.28 -6.37 -3.56 -9.94 2 0 1000.00 -999 ? >LEU^B 17 1.61 -1.53 -7.16 3.39 -0.38 -7.61 2.50 -0.95 -7.38 3 0 1000.00 -999 ? >LYS^B 18 0.89 -3.44 -11.39 -4.59 -3.47 -14.64 -1.85 -3.46 -13.02 2 0 1000.00 -999 ? >ALA.B 19 4.14 -4.86 -12.77 4.57 -6.30 -12.54 4.36 -5.58 -12.66 2 0 1000.00 -999 ? >ALA.B 20 5.56 -4.56 -16.30 6.98 -4.93 -16.70 6.27 -4.75 -16.50 2 0 1000.00 -999 ? >ASN.B 21 3.69 -8.87 -17.38 3.13 -9.65 -15.46 3.41 -9.26 -16.42 2 0 1000.00 -999 ? >HIS.B 22 -0.51 -4.89 -18.33 -0.24 -3.61 -19.97 -0.38 -4.25 -19.15 3 0 1000.00 -999 ? >GLU.B 23 1.34 -10.67 -12.76 0.46 -10.97 -10.86 0.90 -10.82 -11.81 2 0 1000.00 -999 ? >ILE^B 24 -2.24 -7.71 -9.14 -3.59 -7.42 -8.70 -2.92 -7.56 -8.92 3 0 1000.00 -999 ? >ILE^B 25 3.12 -5.89 -7.43 4.53 -5.72 -7.71 3.82 -5.80 -7.57 3 0 1000.00 -999 ? >ALA^B 26 -0.06 -5.22 -4.32 0.90 -4.25 -3.63 0.42 -4.74 -3.97 2 0 1000.00 -999 ? >GLN^B 27 -5.41 -6.01 -4.49 -6.78 -4.59 -5.33 -6.10 -5.30 -4.91 2 0 1000.00 -999 ? >GLY.B 28 -4.82 -1.44 -1.35 -5.38 -2.03 -1.55 -5.10 -1.74 -1.45 1 0 1000.00 -999 ? >GLU.B 29 -8.75 -1.48 3.13 -8.85 -3.53 2.58 -8.80 -2.51 2.86 2 0 1000.00 -999 ? >GLY.B 30 -11.03 1.20 0.42 -10.48 1.43 0.88 -10.76 1.31 0.65 1 0 1000.00 -999 ? >TYR.B 31 -9.21 5.47 0.35 -6.57 5.09 1.17 -7.89 5.28 0.76 3 0 1000.00 -999 ? >THR.B 32 -14.57 7.34 0.84 -14.44 9.14 2.03 -14.51 8.24 1.44 2 0 1000.00 -999 ? >SER~B 33 -13.90 10.02 -1.81 -12.50 11.88 -1.15 -13.20 10.95 -1.48 2 0 1000.00 -999 ? >LYS~B 34 -11.61 9.83 -4.87 -11.64 11.81 -10.45 -11.63 10.82 -7.66 2 0 1000.00 -999 ? >GLN~B 35 -9.34 15.08 -2.43 -8.19 15.95 -4.00 -8.76 15.52 -3.21 2 0 1000.00 -999 ? >ASN~B 36 -9.52 10.43 0.81 -10.64 11.97 1.75 -10.08 11.20 1.28 2 0 1000.00 -999 ? >CYH~B 37 -7.48 7.91 -2.33 -7.60 5.60 -3.89 -7.54 6.76 -3.11 2 0 1000.00 -999 ? >GLN~B 38 -4.82 11.45 -6.61 -5.67 12.78 -8.03 -5.25 12.11 -7.32 2 0 1000.00 -999 ? >HIS~B 39 -3.55 13.20 0.47 -2.23 14.31 1.66 -2.89 13.75 1.06 3 0 1000.00 -999 ? >ALA~B 40 -2.74 8.30 -0.06 -3.73 7.19 0.24 -3.24 7.74 0.09 2 0 1000.00 -999 ? >VAL~B 41 -1.04 7.21 -3.29 -1.73 6.30 -5.15 -1.38 6.76 -4.22 3 0 1000.00 -999 ? >ASP~B 42 0.52 11.84 -3.58 -0.41 12.25 -5.46 0.06 12.05 -4.52 2 0 1000.00 -999 ? >LEU~B 43 1.37 9.83 1.35 0.87 11.56 2.57 1.12 10.69 1.96 3 0 1000.00 -999 ? >LEU~B 44 2.31 5.15 -1.20 1.36 3.55 -0.13 1.83 4.35 -0.67 3 0 1000.00 -999 ? >LYS~B 45 5.25 7.24 -3.68 2.98 9.44 -8.72 4.12 8.34 -6.20 2 0 1000.00 -999 ? >SER~B 46 6.95 10.07 -1.77 5.83 10.92 0.21 6.39 10.50 -0.78 2 0 1000.00 -999 ? >THR.B 47 8.29 7.31 0.50 7.53 5.59 1.56 7.91 6.45 1.03 2 0 1000.00 -999 ? >THR.B 48 12.01 6.59 0.19 13.72 7.72 0.93 12.87 7.16 0.56 2 0 1000.00 -999 ? >ALA.B 49 14.34 3.64 0.90 15.44 3.14 -0.03 14.89 3.39 0.43 2 0 1000.00 -999 ? >ALA.B 50 15.15 5.47 4.14 15.84 6.83 4.08 15.50 6.15 4.11 2 0 1000.00 -999 ? >THR.B 51 11.57 5.01 5.45 9.58 5.47 4.69 10.57 5.24 5.07 2 0 1000.00 -999 ? >PRO.B 52 11.21 4.76 9.68 11.77 3.30 8.10 11.49 4.03 8.89 3 0 1000.00 -999 ? >VAL^B 53 10.10 -0.71 8.68 10.11 -1.90 6.84 10.10 -1.31 7.76 3 0 1000.00 -999 ? >LYS^B 54 8.92 -1.71 12.17 9.53 4.31 14.46 9.23 1.30 13.31 2 0 1000.00 -999 ? >GLU^B 55 7.46 -7.46 13.85 7.89 -9.31 12.85 7.67 -8.39 13.35 2 0 1000.00 -999 ? >VAL^B 56 4.96 -5.00 16.53 2.94 -4.15 16.77 3.95 -4.57 16.65 3 0 1000.00 -999 ? >LEU.B 57 7.54 -8.15 18.83 9.29 -7.40 19.84 8.42 -7.78 19.34 3 0 1000.00 -999 ? >MET?C 1 -12.03 23.09 41.52 -10.46 21.98 37.59 -11.25 22.54 39.55 2 0 1000.00 -999 ? >TYR^C 2 -12.18 27.16 44.18 -10.22 27.15 46.19 -11.20 27.16 45.18 3 0 1000.00 -999 ? >PHE^C 3 -11.73 30.40 38.06 -11.41 29.32 35.49 -11.57 29.86 36.78 3 0 1000.00 -999 ? >GLU^C 4 -8.82 32.58 45.33 -7.55 31.42 46.56 -8.19 32.00 45.94 2 0 1000.00 -999 ? >ILE^C 5 -10.67 37.35 41.82 -11.29 38.06 40.72 -10.98 37.71 41.27 3 0 1000.00 -999 ? >TYR^C 6 -5.03 37.07 44.63 -2.86 36.11 43.11 -3.95 36.59 43.87 3 0 1000.00 -999 ? >LYS^C 7 -4.82 41.64 44.67 -6.63 47.17 45.76 -5.73 44.40 45.21 2 0 1000.00 -999 ? >ASP.C 8 -0.37 40.86 42.91 -0.17 42.56 41.66 -0.27 41.71 42.29 2 0 1000.00 -999 ? >ALA.C 9 1.89 43.32 45.49 3.32 42.84 45.66 2.61 43.08 45.58 2 0 1000.00 -999 ? >LYS.C 10 1.92 45.71 42.54 4.41 45.26 37.23 3.16 45.48 39.89 2 0 1000.00 -999 ? >GLY.C 11 -1.71 46.38 43.45 -1.58 45.86 42.88 -1.65 46.12 43.16 1 0 1000.00 -999 ? >GLU.C 12 -1.91 46.08 38.40 -1.18 45.80 36.42 -1.54 45.94 37.41 2 0 1000.00 -999 ? >TYR^C 13 -8.01 43.37 41.46 -9.01 44.86 43.60 -8.51 44.12 42.53 3 0 1000.00 -999 ? >ARG^C 14 -1.92 37.86 40.21 0.87 37.79 39.00 -0.52 37.82 39.61 2 0 1000.00 -999 ? >TRP^C 15 -7.50 35.53 35.90 -6.13 31.97 34.86 -6.82 33.75 35.38 3 0 1000.00 -999 ? >ARG^C 16 -4.37 31.33 43.44 -1.87 32.59 44.59 -3.12 31.96 44.01 2 0 1000.00 -999 ? >LEU^C 17 -7.31 27.61 37.77 -8.87 26.11 37.68 -8.09 26.86 37.73 3 0 1000.00 -999 ? >LYS^C 18 -7.22 26.13 42.33 -6.17 29.31 47.70 -6.69 27.72 45.02 2 0 1000.00 -999 ? >ALA.C 19 -7.58 22.35 42.19 -6.38 21.42 42.05 -6.98 21.89 42.12 2 0 1000.00 -999 ? >ALA.C 20 -9.75 20.17 44.41 -10.35 18.83 44.00 -10.05 19.50 44.21 2 0 1000.00 -999 ? >ASN.C 21 -5.84 18.26 46.50 -4.70 18.39 44.70 -5.27 18.32 45.60 2 0 1000.00 -999 ? >HIS.C 22 -6.92 22.94 49.43 -8.51 22.47 50.72 -7.71 22.71 50.07 3 0 1000.00 -999 ? >GLU.C 23 -1.75 21.05 44.97 -0.03 22.26 45.17 -0.89 21.65 45.07 2 0 1000.00 -999 ? >ILE^C 24 -1.84 27.03 42.06 -1.61 28.42 42.23 -1.73 27.73 42.15 3 0 1000.00 -999 ? >ILE^C 25 -4.41 23.82 37.83 -5.32 22.84 37.52 -4.87 23.33 37.68 3 0 1000.00 -999 ? >ALA^C 26 -2.67 27.65 36.44 -3.51 27.48 35.18 -3.09 27.57 35.81 2 0 1000.00 -999 ? >GLN^C 27 -0.33 31.40 39.15 -0.92 32.89 40.60 -0.63 32.14 39.88 2 0 1000.00 -999 ? >GLY.C 28 -3.20 34.47 35.40 -2.53 34.55 35.88 -2.86 34.51 35.64 1 0 1000.00 -999 ? >GLU.C 29 -0.07 38.48 32.89 1.18 36.79 33.28 0.56 37.64 33.09 2 0 1000.00 -999 ? >GLY.C 30 -2.27 41.38 36.27 -2.47 41.17 35.51 -2.37 41.27 35.89 1 0 1000.00 -999 ? >TYR.C 31 -6.71 41.40 34.24 -6.88 39.26 32.43 -6.80 40.33 33.33 3 0 1000.00 -999 ? >THR.C 32 -6.32 46.99 35.73 -7.43 47.99 34.17 -6.88 47.49 34.95 2 0 1000.00 -999 ? >SER~C 33 -9.73 46.70 37.43 -11.60 46.88 35.88 -10.66 46.79 36.66 2 0 1000.00 -999 ? >LYS~C 34 -11.44 43.90 39.33 -15.39 43.28 43.67 -13.41 43.59 41.50 2 0 1000.00 -999 ? >GLN~C 35 -15.64 45.22 34.92 -17.42 44.23 35.56 -16.53 44.73 35.24 2 0 1000.00 -999 ? >ASN~C 36 -10.31 44.08 33.34 -10.85 46.00 32.61 -10.58 45.04 32.97 2 0 1000.00 -999 ? >CYH~C 37 -10.16 40.30 35.79 -8.79 38.89 37.70 -9.48 39.60 36.75 2 0 1000.00 -999 ? >GLN~C 38 -15.83 38.51 37.44 -17.25 39.44 38.72 -16.54 38.98 38.08 2 0 1000.00 -999 ? >HIS~C 39 -14.81 40.29 30.35 -15.72 40.06 28.46 -15.26 40.18 29.40 3 0 1000.00 -999 ? >ALA~C 40 -11.17 37.17 31.65 -9.79 37.56 32.09 -10.48 37.37 31.87 2 0 1000.00 -999 ? >VAL~C 41 -12.17 34.33 33.99 -11.93 33.95 36.13 -12.05 34.14 35.06 3 0 1000.00 -999 ? >ASP~C 42 -16.72 35.15 32.42 -17.54 35.59 34.35 -17.13 35.37 33.39 2 0 1000.00 -999 ? >LEU~C 43 -13.28 34.87 28.27 -14.08 36.43 27.01 -13.68 35.65 27.64 3 0 1000.00 -999 ? >LEU~C 44 -10.70 31.12 31.23 -8.58 31.44 31.09 -9.64 31.28 31.16 3 0 1000.00 -999 ? >LYS~C 45 -14.51 28.98 31.59 -17.63 30.53 36.42 -16.07 29.75 34.01 2 0 1000.00 -999 ? >SER~C 46 -16.67 29.45 28.50 -16.20 31.34 27.04 -16.44 30.40 27.77 2 0 1000.00 -999 ? >THR.C 47 -14.04 27.48 26.61 -11.95 27.73 26.13 -12.99 27.60 26.37 2 0 1000.00 -999 ? >THR.C 48 -14.84 23.92 25.50 -15.91 23.15 23.78 -15.38 23.54 24.64 2 0 1000.00 -999 ? >ALA.C 49 -12.88 20.70 24.95 -13.31 19.34 25.45 -13.09 20.02 25.20 2 0 1000.00 -999 ? >ALA.C 50 -13.32 21.20 21.18 -14.69 21.37 20.54 -14.01 21.29 20.86 2 0 1000.00 -999 ? >THR.C 51 -11.29 24.47 21.26 -11.28 26.28 22.47 -11.28 25.37 21.87 2 0 1000.00 -999 ? >PRO.C 52 -9.15 25.36 17.54 -8.83 24.11 19.37 -8.99 24.73 18.45 3 0 1000.00 -999 ? >VAL^C 53 -4.61 24.10 20.57 -4.33 23.41 22.62 -4.47 23.76 21.59 3 0 1000.00 -999 ? >LYS^C 54 -1.56 25.09 18.47 -6.16 27.62 15.21 -3.86 26.36 16.84 2 0 1000.00 -999 ? >GLU^C 55 1.94 22.24 19.61 2.36 20.61 20.89 2.15 21.42 20.25 2 0 1000.00 -999 ? >VAL.C 56 5.59 25.81 18.03 5.56 27.96 18.23 5.57 26.88 18.13 3 0 1000.00 -999 ? >LEU.C 57 8.62 22.13 18.03 7.70 20.63 19.28 8.16 21.38 18.66 3 0 1000.00 -999 ? >GLU.C 58 14.20 26.00 19.97 14.78 26.91 21.82 14.49 26.45 20.89 2 0 1000.00 -999 ? >MET?D 1 -10.89 31.27 20.07 -13.04 31.77 23.80 -11.97 31.52 21.93 2 0 1000.00 -999 ? >TYR^D 2 -6.39 29.66 18.36 -4.80 31.68 17.24 -5.59 30.67 17.80 3 0 1000.00 -999 ? >PHE^D 3 -6.01 27.34 24.91 -7.81 27.70 27.01 -6.91 27.52 25.96 3 0 1000.00 -999 ? >GLU^D 4 -0.08 29.94 19.97 -0.01 31.83 18.99 -0.05 30.88 19.48 2 0 1000.00 -999 ? >ILE^D 5 1.60 25.34 23.77 1.48 24.27 24.77 1.54 24.81 24.27 3 0 1000.00 -999 ? >TYR^D 6 4.82 30.74 23.11 4.30 32.80 24.94 4.56 31.77 24.02 3 0 1000.00 -999 ? >LYS^D 7 8.69 28.62 24.40 12.90 24.46 24.32 10.79 26.54 24.36 2 0 1000.00 -999 ? >ASP.D 8 9.39 32.88 26.63 9.92 32.13 28.53 9.65 32.51 27.58 2 0 1000.00 -999 ? >ALA.D 9 13.44 33.68 25.34 13.71 35.14 24.99 13.57 34.41 25.16 2 0 1000.00 -999 ? >LYS.D 10 14.03 32.57 28.92 12.02 35.83 33.50 13.02 34.20 31.21 2 0 1000.00 -999 ? >GLY.D 11 13.62 28.92 27.98 13.05 29.28 28.33 13.34 29.10 28.16 1 0 1000.00 -999 ? >GLU.D 12 9.05 30.13 30.60 9.02 31.32 32.30 9.04 30.73 31.45 2 0 1000.00 -999 ? >TYR^D 13 7.47 24.63 27.39 9.32 23.13 25.90 8.40 23.88 26.65 3 0 1000.00 -999 ? >ARG^D 14 5.37 32.78 28.29 5.72 34.59 30.74 5.55 33.69 29.52 2 0 1000.00 -999 ? >TRP^D 15 -0.39 28.36 29.99 -3.75 30.29 30.64 -2.07 29.33 30.31 3 0 1000.00 -999 ? >ARG^D 16 0.25 33.90 22.88 2.82 35.50 23.34 1.53 34.70 23.11 2 0 1000.00 -999 ? >LEU^D 17 -6.73 31.79 25.96 -8.62 31.62 24.97 -7.68 31.71 25.46 3 0 1000.00 -999 ? >LYS^D 18 -6.11 34.33 21.81 -0.45 34.72 18.71 -3.28 34.52 20.26 2 0 1000.00 -999 ? >ALA.D 19 -9.40 35.53 20.34 -9.97 36.90 20.66 -9.68 36.21 20.50 2 0 1000.00 -999 ? >ALA.D 20 -10.67 35.03 16.76 -12.13 35.12 16.32 -11.40 35.07 16.54 2 0 1000.00 -999 ? >ASN.D 21 -9.56 39.66 15.78 -9.23 40.58 17.69 -9.39 40.12 16.74 2 0 1000.00 -999 ? >HIS.D 22 -5.02 36.35 15.02 -5.32 35.31 13.22 -5.17 35.83 14.12 3 0 1000.00 -999 ? >GLU.D 23 -7.60 41.49 19.72 -6.25 42.86 20.62 -6.93 42.17 20.17 2 0 1000.00 -999 ? >ILE^D 24 -3.26 38.50 23.94 -1.86 38.19 24.28 -2.56 38.35 24.11 3 0 1000.00 -999 ? >ILE^D 25 -8.58 36.28 25.76 -10.02 35.93 25.61 -9.30 36.11 25.69 3 0 1000.00 -999 ? >ALA^D 26 -5.39 35.90 28.78 -6.25 34.83 29.45 -5.82 35.37 29.12 2 0 1000.00 -999 ? >GLN^D 27 0.10 37.07 28.38 1.71 35.76 27.86 0.90 36.42 28.12 2 0 1000.00 -999 ? >GLY^D 28 -0.67 32.23 31.34 -0.13 32.79 31.09 -0.40 32.51 31.22 1 0 1000.00 -999 ? >GLU^D 29 3.28 31.92 35.98 2.88 33.97 36.27 3.08 32.95 36.13 2 0 1000.00 -999 ? >GLY^D 30 5.56 29.76 32.65 5.16 29.52 33.30 5.36 29.64 32.98 1 0 1000.00 -999 ? >TYR^D 31 4.07 25.17 32.85 1.46 25.48 33.81 2.76 25.32 33.33 3 0 1000.00 -999 ? >THR.D 32 9.43 23.78 32.97 9.97 22.21 34.29 9.70 23.00 33.63 2 0 1000.00 -999 ? >SER~D 33 8.44 20.87 30.73 6.98 19.05 31.52 7.71 19.96 31.12 2 0 1000.00 -999 ? >LYS~D 34 6.20 20.99 27.67 6.22 18.81 22.20 6.21 19.90 24.94 2 0 1000.00 -999 ? >GLN~D 35 3.90 15.85 30.30 2.74 14.93 28.75 3.32 15.39 29.53 2 0 1000.00 -999 ? >ASN~D 36 4.07 20.61 33.39 5.17 19.08 34.37 4.62 19.85 33.88 2 0 1000.00 -999 ? >CYH~D 37 2.08 23.03 30.14 2.23 25.32 28.52 2.16 24.18 29.33 2 0 1000.00 -999 ? >GLN~D 38 -0.62 19.38 25.98 0.23 17.98 24.63 -0.19 18.68 25.30 2 0 1000.00 -999 ? >HIS~D 39 -1.94 17.89 33.11 -3.27 16.83 34.34 -2.60 17.36 33.72 3 0 1000.00 -999 ? >ALA~D 40 -2.69 22.77 32.42 -1.69 23.86 32.69 -2.19 23.32 32.56 2 0 1000.00 -999 ? >VAL~D 41 -4.36 23.75 29.14 -3.66 24.58 27.25 -4.01 24.17 28.20 3 0 1000.00 -999 ? >ASP~D 42 -5.96 19.13 29.00 -5.02 18.65 27.16 -5.49 18.89 28.08 2 0 1000.00 -999 ? >LEU~D 43 -6.82 21.29 33.85 -6.36 19.60 35.15 -6.59 20.45 34.50 3 0 1000.00 -999 ? >LEU~D 44 -7.73 25.93 31.17 -6.77 27.57 32.15 -7.25 26.75 31.66 3 0 1000.00 -999 ? >LYS~D 45 -10.65 23.74 28.74 -8.39 21.38 23.77 -9.52 22.56 26.25 2 0 1000.00 -999 ? >SER~D 46 -12.39 21.00 30.72 -11.30 20.21 32.74 -11.84 20.60 31.73 2 0 1000.00 -999 ? >THR.D 47 -13.73 23.88 32.87 -12.91 25.64 33.85 -13.32 24.76 33.36 2 0 1000.00 -999 ? >THR.D 48 -17.53 24.23 32.69 -18.99 23.29 34.01 -18.26 23.76 33.35 2 0 1000.00 -999 ? >ALA.D 49 -19.62 27.38 33.23 -20.58 27.97 32.19 -20.10 27.68 32.71 2 0 1000.00 -999 ? >ALA.D 50 -20.57 26.19 36.68 -21.32 24.89 36.82 -20.94 25.54 36.75 2 0 1000.00 -999 ? >THR.D 51 -17.02 26.37 38.21 -15.01 25.88 37.43 -16.01 26.13 37.82 2 0 1000.00 -999 ? >PRO.D 52 -16.74 26.99 42.55 -17.20 28.24 40.75 -16.97 27.62 41.65 3 0 1000.00 -999 ? >VAL^D 53 -15.51 32.27 41.48 -15.29 33.47 39.66 -15.40 32.87 40.57 3 0 1000.00 -999 ? >LYS^D 54 -14.67 33.54 44.95 -15.64 27.99 47.48 -15.15 30.77 46.21 2 0 1000.00 -999 ? >GLU^D 55 -13.98 38.27 46.43 -14.26 40.26 45.74 -14.12 39.26 46.08 2 0 1000.00 -999 ? >VAL.D 56 -10.68 36.63 49.80 -8.61 36.04 49.43 -9.64 36.33 49.61 3 0 1000.00 -999 ? >LEU.D 57 -12.69 39.73 52.39 -14.51 38.60 52.25 -13.60 39.17 52.32 3 0 1000.00 -999 ? >MET?E 1 22.72 25.26 57.30 21.11 24.32 61.27 21.92 24.79 59.28 2 0 1000.00 -999 ? >TYR^E 2 21.43 28.23 53.66 20.14 26.88 51.58 20.78 27.55 52.62 3 0 1000.00 -999 ? >PHE^E 3 18.25 31.88 58.70 17.94 31.30 61.42 18.09 31.59 60.06 3 0 1000.00 -999 ? >GLU^E 4 16.22 30.97 50.87 15.92 29.13 49.85 16.07 30.05 50.36 2 0 1000.00 -999 ? >ILE^E 5 14.93 36.58 53.22 14.91 37.68 54.16 14.92 37.13 53.69 3 0 1000.00 -999 ? >TYR^E 6 10.78 33.04 50.03 9.03 31.42 51.54 9.91 32.23 50.78 3 0 1000.00 -999 ? >LYS^E 7 8.48 36.82 48.80 7.76 42.26 46.53 8.12 39.54 47.67 2 0 1000.00 -999 ? >ASP.E 8 4.36 34.53 49.68 3.53 36.11 50.82 3.94 35.32 50.25 2 0 1000.00 -999 ? >ALA.E 9 2.47 35.48 45.67 1.52 34.38 45.15 2.00 34.93 45.41 2 0 1000.00 -999 ? >LYS.E 10 0.76 37.89 48.06 -1.87 34.99 53.09 -0.56 36.44 50.58 2 0 1000.00 -999 ? >GLY.E 11 3.64 40.38 48.09 3.65 39.95 48.77 3.65 40.16 48.43 1 0 1000.00 -999 ? >GLU.E 12 3.37 38.48 52.67 1.60 38.53 53.80 2.48 38.50 53.23 2 0 1000.00 -999 ? >TYR^E 13 9.87 40.51 51.96 10.60 42.07 49.77 10.24 41.29 50.86 3 0 1000.00 -999 ? >ARG^E 14 6.28 33.68 52.97 3.51 33.05 54.07 4.89 33.36 53.52 2 0 1000.00 -999 ? >TRP^E 15 11.40 34.82 59.06 12.15 31.46 60.96 11.78 33.14 60.01 3 0 1000.00 -999 ? >ARG^E 16 12.72 27.97 52.84 10.66 28.47 50.65 11.69 28.22 51.75 2 0 1000.00 -999 ? >LEU^E 17 15.86 27.25 59.16 17.81 27.21 60.05 16.83 27.23 59.60 3 0 1000.00 -999 ? >LYS^E 18 17.31 24.89 55.37 15.00 25.34 49.46 16.15 25.12 52.41 2 0 1000.00 -999 ? >ALA.E 19 19.59 21.89 56.01 19.08 20.49 56.35 19.34 21.19 56.18 2 0 1000.00 -999 ? >ALA.E 20 22.90 20.91 54.32 24.14 20.47 55.08 23.52 20.69 54.70 2 0 1000.00 -999 ? >ASN.E 21 20.68 17.00 52.92 19.52 17.14 54.71 20.10 17.07 53.82 2 0 1000.00 -999 ? >HIS.E 22 19.35 21.53 49.04 20.72 22.65 47.92 20.03 22.09 48.48 3 0 1000.00 -999 ? >GLU.E 23 15.20 17.91 53.66 13.37 17.05 54.31 14.28 17.48 53.98 2 0 1000.00 -999 ? >ILE^E 24 11.58 23.24 54.92 10.60 24.13 54.37 11.09 23.68 54.65 3 0 1000.00 -999 ? >ILE^E 25 14.99 23.16 59.66 16.19 22.68 60.40 15.59 22.92 60.03 3 0 1000.00 -999 ? >ALA^E 26 11.56 25.95 60.16 12.27 26.52 61.38 11.91 26.23 60.77 2 0 1000.00 -999 ? >GLN^E 27 8.08 26.83 56.83 8.24 27.92 55.02 8.16 27.38 55.92 2 0 1000.00 -999 ? >GLY.E 28 8.27 31.94 59.78 7.91 31.80 59.11 8.09 31.87 59.44 1 0 1000.00 -999 ? >GLU.E 29 3.81 36.19 60.85 1.82 35.52 60.46 2.81 35.85 60.66 2 0 1000.00 -999 ? >GLY.E 30 4.76 36.87 57.04 4.69 37.07 57.84 4.73 36.97 57.44 1 0 1000.00 -999 ? >TYR.E 31 7.77 39.70 59.22 8.50 37.83 61.20 8.14 38.76 60.21 3 0 1000.00 -999 ? >THR.E 32 4.88 43.84 56.19 4.40 45.14 57.86 4.64 44.49 57.03 2 0 1000.00 -999 ? >SER~E 33 8.30 44.84 54.86 9.20 46.22 56.64 8.75 45.53 55.75 2 0 1000.00 -999 ? >LYS~E 34 11.54 43.00 54.09 16.01 43.93 50.36 13.77 43.47 52.22 2 0 1000.00 -999 ? >GLN~E 35 13.48 47.06 58.38 15.60 47.11 58.14 14.54 47.09 58.26 2 0 1000.00 -999 ? >ASN~E 36 9.34 43.48 59.78 8.67 45.49 60.01 9.00 44.49 59.90 2 0 1000.00 -999 ? >CYH~E 37 11.65 39.90 58.28 11.57 37.67 56.64 11.61 38.78 57.46 2 0 1000.00 -999 ? >GLN~E 38 17.60 41.26 57.57 18.56 42.60 56.22 18.08 41.93 56.90 2 0 1000.00 -999 ? >HIS~E 39 14.44 43.30 63.92 14.93 43.90 65.87 14.68 43.60 64.89 3 0 1000.00 -999 ? >ALA~E 40 13.27 38.53 63.11 11.98 38.00 62.48 12.62 38.26 62.80 2 0 1000.00 -999 ? >VAL~E 41 16.03 36.35 61.62 16.49 35.59 59.62 16.26 35.97 60.62 3 0 1000.00 -999 ? >ASP~E 42 19.05 39.81 63.31 19.92 40.30 61.42 19.49 40.05 62.36 2 0 1000.00 -999 ? >LEU~E 43 15.56 38.34 67.13 15.16 40.26 68.04 15.36 39.30 67.59 3 0 1000.00 -999 ? >LEU~E 44 15.89 33.38 64.99 13.94 32.52 64.83 14.91 32.95 64.91 3 0 1000.00 -999 ? >LYS~E 45 20.25 33.65 65.44 23.02 35.81 60.65 21.64 34.73 63.05 2 0 1000.00 -999 ? >SER~E 46 21.23 35.72 68.49 19.56 37.24 69.41 20.39 36.48 68.95 2 0 1000.00 -999 ? >THR.E 47 19.58 33.07 70.60 17.62 32.25 70.75 18.60 32.66 70.67 2 0 1000.00 -999 ? >THR.E 48 22.25 30.84 72.17 23.28 30.92 74.04 22.76 30.88 73.11 2 0 1000.00 -999 ? >ALA.E 49 22.17 27.17 73.13 23.31 26.18 72.99 22.74 26.67 73.06 2 0 1000.00 -999 ? >ALA.E 50 21.68 28.14 76.79 22.68 28.93 77.62 22.18 28.53 77.21 2 0 1000.00 -999 ? >THR.E 51 18.44 29.95 75.99 17.88 31.40 74.50 18.16 30.67 75.24 2 0 1000.00 -999 ? >PRO.E 52 15.38 30.37 79.03 16.12 28.71 77.72 15.75 29.54 78.37 3 0 1000.00 -999 ? >VAL^E 53 12.51 26.60 76.49 12.75 25.54 74.54 12.63 26.07 75.52 3 0 1000.00 -999 ? >LYS^E 54 9.19 26.61 78.46 11.74 28.96 82.93 10.47 27.78 80.70 2 0 1000.00 -999 ? >GLU^E 55 6.82 22.22 78.15 7.33 20.25 77.63 7.08 21.23 77.89 2 0 1000.00 -999 ? >VAL.E 56 2.54 25.13 78.28 1.83 27.01 77.36 2.18 26.07 77.82 3 0 1000.00 -999 ? >LEU.E 57 0.87 21.05 78.67 2.63 20.29 79.67 1.75 20.67 79.17 3 0 1000.00 -999 ? >GLU.E 58 -4.98 21.35 78.44 -6.69 20.38 77.56 -5.84 20.86 78.00 2 0 1000.00 -999 ? >HIS.E 59 -3.89 19.61 86.33 -3.92 18.57 88.15 -3.91 19.09 87.24 3 0 1000.00 -999 ? >HIS.E 60 -5.92 14.59 85.05 -6.55 12.59 85.15 -6.23 13.59 85.10 3 0 1000.00 -999 ? >HIS.E 61 -9.83 16.65 84.20 -10.20 15.74 86.06 -10.01 16.20 85.13 3 0 1000.00 -999 ? >MET?F 1 14.55 35.88 76.42 16.46 36.90 72.68 15.50 36.39 74.55 2 0 1000.00 -999 ? >TYR^F 2 11.19 32.54 77.98 8.72 33.74 78.57 9.96 33.14 78.28 3 0 1000.00 -999 ? >PHE^F 3 12.89 29.31 72.04 14.62 30.17 70.02 13.75 29.74 71.03 3 0 1000.00 -999 ? >GLU^F 4 5.74 29.60 75.92 4.69 31.36 76.52 5.22 30.48 76.22 2 0 1000.00 -999 ? >ILE^F 5 6.87 24.25 73.01 7.61 23.22 72.27 7.24 23.74 72.64 3 0 1000.00 -999 ? >TYR^F 6 1.52 27.56 72.39 1.35 29.31 70.19 1.44 28.43 71.29 3 0 1000.00 -999 ? >LYS^F 7 -0.73 23.68 71.32 -2.61 18.12 72.00 -1.67 20.90 71.66 2 0 1000.00 -999 ? >ASP.F 8 -2.41 26.31 67.76 -2.08 24.84 66.28 -2.24 25.58 67.02 2 0 1000.00 -999 ? >ALA.F 9 -6.57 25.25 67.93 -7.40 26.29 67.20 -6.98 25.77 67.57 2 0 1000.00 -999 ? >LYS.F 10 -5.83 22.94 65.00 -1.97 24.47 60.92 -3.90 23.70 62.96 2 0 1000.00 -999 ? >GLY.F 11 -4.17 20.66 67.54 -3.66 21.09 67.02 -3.91 20.88 67.28 1 0 1000.00 -999 ? >GLU.F 12 -0.70 21.06 63.75 0.28 21.74 61.97 -0.21 21.40 62.86 2 0 1000.00 -999 ? >TYR^F 13 2.73 20.03 69.77 1.33 18.40 71.52 2.03 19.22 70.64 3 0 1000.00 -999 ? >ARG^F 14 1.25 27.89 66.85 0.74 29.11 64.12 0.99 28.50 65.49 2 0 1000.00 -999 ? >TRP^F 15 8.73 26.70 66.62 10.08 30.34 66.01 9.40 28.52 66.31 3 0 1000.00 -999 ? >ARG^F 16 4.43 32.70 72.47 1.64 31.55 72.92 3.03 32.12 72.69 2 0 1000.00 -999 ? >LEU^F 17 11.21 33.93 70.48 13.29 33.96 71.14 12.25 33.95 70.81 3 0 1000.00 -999 ? >LYS^F 18 9.28 35.87 74.32 3.84 35.00 77.18 6.56 35.43 75.75 2 0 1000.00 -999 ? >ALA.F 19 11.25 38.83 75.72 10.86 40.26 75.40 11.05 39.54 75.56 2 0 1000.00 -999 ? >ALA.F 20 12.34 39.29 79.37 13.61 40.01 79.82 12.98 39.65 79.59 2 0 1000.00 -999 ? >ASN.F 21 8.94 42.66 79.75 8.73 43.01 77.66 8.84 42.84 78.71 2 0 1000.00 -999 ? >HIS.F 22 6.38 37.72 81.21 6.97 37.01 83.10 6.68 37.37 82.15 3 0 1000.00 -999 ? >GLU.F 23 5.78 42.54 74.97 4.91 42.29 73.05 5.35 42.42 74.01 2 0 1000.00 -999 ? >ILE^F 24 4.74 37.72 71.57 3.67 36.77 71.31 4.20 37.25 71.44 3 0 1000.00 -999 ? >ILE^F 25 10.43 38.40 70.20 11.81 38.89 70.50 11.12 38.65 70.35 3 0 1000.00 -999 ? >ALA^F 26 8.82 36.05 66.95 10.20 35.71 66.39 9.51 35.88 66.67 2 0 1000.00 -999 ? >GLN^F 27 4.20 33.95 67.15 2.34 32.89 67.47 3.27 33.42 67.31 2 0 1000.00 -999 ? >GLY.F 28 6.98 30.10 63.87 6.23 30.19 64.22 6.61 30.14 64.05 1 0 1000.00 -999 ? >GLU.F 29 4.16 27.44 59.63 4.20 29.52 59.39 4.18 28.48 59.51 2 0 1000.00 -999 ? >GLY.F 30 3.28 24.45 63.79 3.61 24.39 63.05 3.44 24.42 63.42 1 0 1000.00 -999 ? >TYR.F 31 6.72 21.35 63.66 8.70 23.23 63.12 7.71 22.29 63.39 3 0 1000.00 -999 ? >THR.F 32 2.73 17.28 63.53 3.62 15.49 62.60 3.18 16.38 63.07 2 0 1000.00 -999 ? >SER~F 33 4.34 15.99 66.75 5.22 14.30 65.31 4.78 15.15 66.03 2 0 1000.00 -999 ? >LYS~F 34 5.69 17.73 69.83 5.90 16.83 75.67 5.79 17.28 72.75 2 0 1000.00 -999 ? >GLN~F 35 10.46 13.95 68.49 11.70 14.00 70.22 11.08 13.97 69.35 2 0 1000.00 -999 ? >ASN~F 36 8.50 17.36 64.42 8.40 15.35 63.76 8.45 16.35 64.09 2 0 1000.00 -999 ? >CYH~F 37 8.67 20.99 67.10 7.27 23.21 68.10 7.97 22.10 67.60 2 0 1000.00 -999 ? >GLN~F 38 12.15 19.92 72.06 11.87 18.58 73.69 12.01 19.25 72.87 2 0 1000.00 -999 ? >HIS~F 39 14.96 18.00 65.50 16.80 17.54 64.60 15.88 17.77 65.05 3 0 1000.00 -999 ? >ALA~F 40 13.27 22.66 65.09 11.94 23.07 64.53 12.60 22.86 64.81 2 0 1000.00 -999 ? >VAL~F 41 13.80 24.90 68.14 12.53 25.58 69.77 13.17 25.24 68.96 3 0 1000.00 -999 ? >ASP~F 42 17.33 21.76 69.35 16.49 21.24 71.23 16.91 21.50 70.29 2 0 1000.00 -999 ? >LEU~F 43 17.77 23.17 64.18 18.31 21.25 63.30 18.04 22.21 63.74 3 0 1000.00 -999 ? >LEU~F 44 15.98 28.04 65.80 14.53 28.79 64.41 15.26 28.41 65.11 3 0 1000.00 -999 ? >LYS~F 45 19.22 28.04 68.76 17.67 25.80 74.04 18.45 26.92 71.40 2 0 1000.00 -999 ? >SER~F 46 22.30 26.18 67.48 22.00 24.64 65.62 22.15 25.41 66.55 2 0 1000.00 -999 ? >THR.F 47 22.30 28.99 64.89 20.90 29.70 63.37 21.60 29.34 64.13 2 0 1000.00 -999 ? >THR.F 48 24.91 31.76 65.32 27.03 31.68 65.08 25.97 31.72 65.20 2 0 1000.00 -999 ? >ALA.F 49 25.40 35.16 63.69 25.97 36.42 64.35 25.68 35.79 64.02 2 0 1000.00 -999 ? >ALA.F 50 27.84 33.42 61.33 28.94 32.46 61.77 28.39 32.94 61.55 2 0 1000.00 -999 ? >THR.F 51 25.06 31.49 59.61 23.70 30.01 60.35 24.38 30.75 59.98 2 0 1000.00 -999 ? >PRO.F 52 25.03 30.55 55.41 24.74 32.37 56.62 24.89 31.46 56.02 3 0 1000.00 -999 ? >VAL^F 53 21.41 34.52 54.89 20.38 35.74 56.36 20.90 35.13 55.62 3 0 1000.00 -999 ? >LYS^F 54 20.33 34.59 51.21 24.09 29.77 49.70 22.21 32.18 50.45 2 0 1000.00 -999 ? >GLU^F 55 16.80 38.47 47.91 14.77 39.08 48.30 15.79 38.78 48.10 2 0 1000.00 -999 ? >VAL.F 56 15.72 34.40 46.44 14.77 32.44 46.53 15.25 33.42 46.48 3 0 1000.00 -999 ? >LEU.F 57 16.61 37.28 42.70 18.09 38.62 43.45 17.35 37.95 43.07 3 0 1000.00 -999 ? >GLU.F 58 14.85 31.76 41.94 13.26 30.37 42.12 14.06 31.07 42.03 2 0 1000.00 -999 ? >MET?G 1 6.13 6.45 24.68 7.45 7.19 28.80 6.79 6.82 26.74 2 0 1000.00 -999 ? >TYR^G 2 7.46 3.57 20.90 8.77 5.01 18.89 8.12 4.29 19.89 3 0 1000.00 -999 ? >PHE^G 3 10.57 -0.29 25.80 10.86 0.21 28.52 10.72 -0.04 27.16 3 0 1000.00 -999 ? >GLU^G 4 12.68 0.94 18.02 13.00 2.82 17.08 12.84 1.88 17.55 2 0 1000.00 -999 ? >ILE^G 5 13.94 -4.76 20.13 13.95 -5.90 21.02 13.95 -5.33 20.57 3 0 1000.00 -999 ? >TYR^G 6 18.11 -1.10 17.12 19.86 0.42 18.73 18.99 -0.34 17.92 3 0 1000.00 -999 ? >LYS^G 7 20.41 -4.84 15.72 21.10 -10.15 13.23 20.75 -7.49 14.48 2 0 1000.00 -999 ? >ASP.G 8 24.60 -2.83 17.06 25.62 -4.64 17.51 25.11 -3.74 17.28 2 0 1000.00 -999 ? >ALA.G 9 26.82 -3.41 13.54 27.82 -2.30 13.25 27.32 -2.86 13.39 2 0 1000.00 -999 ? >LYS.G 10 28.51 -6.39 15.15 30.98 -1.94 16.45 29.74 -4.17 15.80 2 0 1000.00 -999 ? >GLY.G 11 25.23 -8.30 14.99 25.43 -8.05 15.77 25.33 -8.17 15.38 1 0 1000.00 -999 ? >GLU.G 12 26.20 -8.47 19.57 27.52 -7.77 21.06 26.86 -8.12 20.32 2 0 1000.00 -999 ? >TYR^G 13 19.08 -8.70 18.92 18.39 -10.19 16.67 18.74 -9.45 17.80 3 0 1000.00 -999 ? >ARG^G 14 23.00 -2.19 20.32 25.53 -1.21 21.72 24.26 -1.70 21.02 2 0 1000.00 -999 ? >TRP^G 15 17.20 -3.41 26.11 16.70 -0.14 28.22 16.95 -1.78 27.16 3 0 1000.00 -999 ? >ARG^G 16 16.00 3.63 20.30 18.08 3.71 18.10 17.04 3.67 19.20 2 0 1000.00 -999 ? >LEU^G 17 12.69 4.30 26.54 10.71 4.32 27.35 11.70 4.31 26.95 3 0 1000.00 -999 ? >LYS^G 18 11.53 6.79 22.73 13.54 6.47 16.77 12.54 6.63 19.75 2 0 1000.00 -999 ? >ALA.G 19 9.29 9.66 23.77 9.81 10.94 24.41 9.55 10.30 24.09 2 0 1000.00 -999 ? >ALA.G 20 6.21 10.85 21.92 5.04 11.58 22.57 5.63 11.22 22.24 2 0 1000.00 -999 ? >ASN.G 21 8.86 14.69 20.74 10.53 14.50 22.03 9.70 14.59 21.39 2 0 1000.00 -999 ? >HIS.G 22 9.42 10.17 16.72 7.75 9.54 15.61 8.58 9.85 16.16 3 0 1000.00 -999 ? >GLU.G 23 13.92 13.61 21.43 16.03 13.70 21.17 14.98 13.66 21.30 2 0 1000.00 -999 ? >ILE^G 24 17.30 8.32 22.65 18.26 7.47 22.02 17.78 7.89 22.34 3 0 1000.00 -999 ? >ILE^G 25 13.64 8.47 27.43 12.43 8.94 28.05 13.03 8.70 27.74 3 0 1000.00 -999 ? >ALA^G 26 16.84 5.50 27.78 16.08 4.69 28.79 16.46 5.10 28.29 2 0 1000.00 -999 ? >GLN^G 27 20.73 4.26 23.91 21.59 2.52 23.08 21.16 3.39 23.50 2 0 1000.00 -999 ? >GLY.G 28 20.12 -0.31 26.40 20.58 0.04 25.83 20.35 -0.14 26.11 1 0 1000.00 -999 ? >GLU.G 29 25.55 -2.98 26.90 26.27 -1.09 26.23 25.91 -2.03 26.57 2 0 1000.00 -999 ? >GLY.G 30 23.89 -5.24 23.52 23.90 -5.43 24.29 23.89 -5.34 23.90 1 0 1000.00 -999 ? >TYR.G 31 21.09 -8.15 25.50 20.36 -6.37 27.57 20.72 -7.26 26.53 3 0 1000.00 -999 ? >THR.G 32 23.64 -12.23 22.02 23.57 -14.11 23.00 23.61 -13.17 22.51 2 0 1000.00 -999 ? >SER~G 33 20.06 -13.22 21.37 19.35 -14.69 23.20 19.70 -13.95 22.28 2 0 1000.00 -999 ? >LYS~G 34 16.84 -11.33 20.81 12.34 -12.25 17.10 14.59 -11.79 18.95 2 0 1000.00 -999 ? >GLN~G 35 15.00 -15.47 25.04 12.88 -15.53 24.83 13.94 -15.50 24.94 2 0 1000.00 -999 ? >ASN~G 36 19.15 -11.87 26.42 19.84 -13.86 26.64 19.49 -12.87 26.53 2 0 1000.00 -999 ? >CYH~G 37 16.79 -8.28 25.03 16.90 -6.03 23.41 16.85 -7.16 24.22 2 0 1000.00 -999 ? >GLN~G 38 10.83 -9.70 24.38 9.86 -11.03 23.03 10.34 -10.36 23.71 2 0 1000.00 -999 ? >HIS~G 39 14.09 -11.79 30.65 13.63 -12.40 32.60 13.86 -12.10 31.62 3 0 1000.00 -999 ? >ALA~G 40 15.21 -7.00 29.90 16.48 -6.47 29.25 15.85 -6.73 29.57 2 0 1000.00 -999 ? >VAL~G 41 12.41 -4.84 28.48 11.93 -4.04 26.51 12.17 -4.44 27.49 3 0 1000.00 -999 ? >ASP~G 42 9.42 -8.31 30.17 8.54 -8.79 28.28 8.98 -8.55 29.23 2 0 1000.00 -999 ? >LEU~G 43 12.97 -6.89 33.96 13.40 -8.82 34.83 13.19 -7.85 34.40 3 0 1000.00 -999 ? >LEU~G 44 12.56 -1.89 31.87 14.49 -0.98 31.71 13.52 -1.44 31.79 3 0 1000.00 -999 ? >LYS~G 45 8.21 -2.19 32.38 5.41 -4.33 27.60 6.81 -3.26 29.99 2 0 1000.00 -999 ? >SER~G 46 7.28 -4.31 35.40 8.98 -5.83 36.28 8.13 -5.07 35.84 2 0 1000.00 -999 ? >THR.G 47 8.62 -1.41 37.49 10.49 -0.38 37.65 9.55 -0.90 37.57 2 0 1000.00 -999 ? >THR.G 48 6.14 0.78 39.41 5.02 0.41 41.18 5.58 0.60 40.29 2 0 1000.00 -999 ? >ALA.G 49 5.83 4.29 40.90 4.55 5.11 40.94 5.19 4.70 40.92 2 0 1000.00 -999 ? >ALA.G 50 6.63 2.64 44.23 5.71 1.60 44.86 6.17 2.12 44.54 2 0 1000.00 -999 ? >THR.G 51 9.92 1.19 42.95 10.36 -0.02 41.17 10.14 0.59 42.06 2 0 1000.00 -999 ? >PRO.G 52 12.71 0.79 46.30 12.00 2.43 44.95 12.36 1.61 45.63 3 0 1000.00 -999 ? >VAL^G 53 15.51 4.78 43.86 15.20 5.87 41.96 15.35 5.32 42.91 3 0 1000.00 -999 ? >LYS^G 54 18.79 5.01 45.76 18.24 0.34 50.02 18.52 2.67 47.89 2 0 1000.00 -999 ? >GLU^G 55 21.09 9.33 45.82 20.64 11.33 45.33 20.86 10.33 45.57 2 0 1000.00 -999 ? >VAL.G 56 25.55 6.74 45.85 26.53 5.16 44.65 26.04 5.95 45.25 3 0 1000.00 -999 ? >LEU.G 57 26.61 10.93 46.80 25.45 11.72 48.44 26.03 11.32 47.62 3 0 1000.00 -999 ? >GLU.G 58 32.10 11.43 45.75 32.65 12.84 44.22 32.37 12.13 44.98 2 0 1000.00 -999 ? >HIS.G 59 31.61 12.07 54.08 31.58 12.72 56.08 31.59 12.40 55.08 3 0 1000.00 -999 ? >HIS.G 60 35.53 14.10 49.59 35.94 13.16 47.76 35.74 13.63 48.67 3 0 1000.00 -999 ? >MET?H 1 14.11 -4.53 43.32 12.30 -5.53 39.44 13.20 -5.03 41.38 2 0 1000.00 -999 ? >TYR^H 2 17.10 -1.11 44.89 19.58 -2.25 45.49 18.34 -1.68 45.19 3 0 1000.00 -999 ? >PHE^H 3 15.50 2.27 39.00 13.84 1.48 36.88 14.67 1.88 37.94 3 0 1000.00 -999 ? >GLU^H 4 22.49 2.08 43.16 23.58 0.36 43.69 23.03 1.22 43.43 2 0 1000.00 -999 ? >ILE^H 5 21.28 7.51 40.42 20.53 8.52 39.71 20.91 8.02 40.06 3 0 1000.00 -999 ? >TYR^H 6 26.75 4.41 39.87 27.07 2.77 37.61 26.91 3.59 38.74 3 0 1000.00 -999 ? >LYS^H 7 28.91 8.40 39.00 30.59 14.00 39.95 29.75 11.20 39.47 2 0 1000.00 -999 ? >ASP.H 8 30.97 5.67 35.57 31.13 7.00 33.96 31.05 6.34 34.77 2 0 1000.00 -999 ? >ALA.H 9 35.03 6.63 36.07 35.93 5.45 35.64 35.48 6.04 35.86 2 0 1000.00 -999 ? >LYS.H 10 34.27 8.90 33.17 32.74 8.89 27.79 33.51 8.90 30.48 2 0 1000.00 -999 ? >GLY.H 11 32.72 11.34 35.67 32.26 10.93 35.15 32.49 11.13 35.41 1 0 1000.00 -999 ? >GLU.H 12 29.66 9.50 32.34 29.61 9.38 30.23 29.63 9.44 31.28 2 0 1000.00 -999 ? >TYR^H 13 25.58 11.53 37.56 26.67 13.32 39.39 26.12 12.43 38.47 3 0 1000.00 -999 ? >ARG^H 14 27.33 4.49 34.26 27.86 3.84 31.33 27.60 4.17 32.79 2 0 1000.00 -999 ? >TRP^H 15 19.80 4.95 33.69 18.24 1.40 33.11 19.02 3.18 33.40 3 0 1000.00 -999 ? >ARG^H 16 24.26 -0.30 39.58 27.17 -0.13 38.66 25.72 -0.21 39.12 2 0 1000.00 -999 ? >LEU^H 17 17.55 -2.59 37.06 15.53 -2.85 37.76 16.54 -2.72 37.41 3 0 1000.00 -999 ? >LYS^H 18 19.36 -4.22 41.13 24.76 -2.94 44.28 22.06 -3.58 42.70 2 0 1000.00 -999 ? >ALA.H 19 17.29 -7.18 42.35 17.57 -8.61 41.93 17.43 -7.90 42.14 2 0 1000.00 -999 ? >ALA.H 20 16.21 -7.98 45.91 15.06 -8.92 46.29 15.64 -8.45 46.10 2 0 1000.00 -999 ? >ASN.H 21 19.75 -11.25 45.99 19.84 -11.48 43.88 19.79 -11.36 44.93 2 0 1000.00 -999 ? >HIS.H 22 21.77 -5.91 47.53 20.62 -5.30 49.18 21.20 -5.61 48.35 3 0 1000.00 -999 ? >GLU.H 23 22.78 -10.43 40.41 22.18 -12.44 40.06 22.48 -11.43 40.24 2 0 1000.00 -999 ? >ILE^H 24 23.84 -5.50 37.99 24.70 -4.37 37.66 24.27 -4.93 37.82 3 0 1000.00 -999 ? >ILE^H 25 18.50 -7.66 36.68 17.63 -7.94 37.79 18.06 -7.80 37.24 3 0 1000.00 -999 ? >ALA^H 26 19.93 -4.18 33.72 18.49 -3.72 33.58 19.21 -3.95 33.65 2 0 1000.00 -999 ? >GLN^H 27 25.11 -2.19 33.44 25.83 -0.38 34.31 25.47 -1.28 33.88 2 0 1000.00 -999 ? >GLY^H 28 22.12 1.79 31.21 22.90 1.72 31.47 22.51 1.75 31.34 1 0 1000.00 -999 ? >GLU^H 29 24.50 4.74 26.86 24.46 2.65 26.56 24.48 3.69 26.71 2 0 1000.00 -999 ? >GLY^H 30 25.41 7.71 31.05 24.93 7.79 30.42 25.17 7.75 30.73 1 0 1000.00 -999 ? >TYR^H 31 21.87 10.56 31.58 19.85 8.82 30.77 20.86 9.69 31.18 3 0 1000.00 -999 ? >THR.H 32 25.92 14.74 31.74 25.25 16.64 30.91 25.59 15.69 31.33 2 0 1000.00 -999 ? >SER~H 33 24.19 15.84 34.99 22.06 16.92 34.63 23.13 16.38 34.81 2 0 1000.00 -999 ? >LYS~H 34 22.47 14.04 37.85 22.20 14.62 43.73 22.33 14.33 40.79 2 0 1000.00 -999 ? >GLN~H 35 17.61 17.78 36.69 16.37 17.62 38.42 16.99 17.70 37.56 2 0 1000.00 -999 ? >ASN~H 36 19.69 14.64 32.46 19.75 16.68 31.89 19.72 15.66 32.18 2 0 1000.00 -999 ? >CYH~H 37 19.56 10.86 34.93 21.03 8.63 35.76 20.30 9.75 35.34 2 0 1000.00 -999 ? >GLN~H 38 16.02 11.60 39.91 16.27 12.86 41.61 16.15 12.23 40.76 2 0 1000.00 -999 ? >HIS~H 39 13.21 13.81 33.46 11.37 14.30 32.58 12.29 14.06 33.02 3 0 1000.00 -999 ? >ALA~H 40 15.03 9.21 32.83 16.41 8.86 32.29 15.72 9.04 32.56 2 0 1000.00 -999 ? >VAL~H 41 14.51 6.79 35.73 15.78 6.02 37.32 15.14 6.41 36.53 3 0 1000.00 -999 ? >ASP~H 42 10.90 9.82 37.08 11.69 10.28 38.99 11.29 10.05 38.03 2 0 1000.00 -999 ? >LEU~H 43 10.53 8.67 31.85 9.95 10.60 31.08 10.24 9.64 31.46 3 0 1000.00 -999 ? >LEU~H 44 12.40 3.78 33.22 13.85 3.10 31.81 13.12 3.44 32.51 3 0 1000.00 -999 ? >LYS~H 45 9.13 3.54 36.14 10.62 5.56 41.54 9.87 4.55 38.84 2 0 1000.00 -999 ? >SER~H 46 6.03 5.42 34.95 6.29 7.05 33.17 6.16 6.24 34.06 2 0 1000.00 -999 ? >THR.H 47 5.90 2.76 32.24 7.27 2.05 30.72 6.59 2.41 31.48 2 0 1000.00 -999 ? >THR.H 48 3.38 -0.11 32.45 1.22 -0.13 32.22 2.30 -0.12 32.33 2 0 1000.00 -999 ? >ALA.H 49 2.98 -3.63 30.98 2.35 -4.79 31.75 2.66 -4.21 31.37 2 0 1000.00 -999 ? >ALA.H 50 0.71 -2.10 28.37 -0.55 -1.31 28.71 0.08 -1.71 28.54 2 0 1000.00 -999 ? >THR.H 51 3.50 0.11 26.86 5.02 1.45 27.72 4.26 0.78 27.29 2 0 1000.00 -999 ? >PRO.H 52 3.51 0.97 22.61 3.89 -0.83 23.87 3.70 0.07 23.24 3 0 1000.00 -999 ? >VAL^H 53 7.23 -2.87 21.89 8.27 -4.06 23.34 7.75 -3.47 22.61 3 0 1000.00 -999 ? >LYS^H 54 8.52 -2.60 18.32 5.08 2.66 17.18 6.80 0.03 17.75 2 0 1000.00 -999 ? >GLU^H 55 11.71 -6.36 15.28 13.21 -7.83 15.22 12.46 -7.10 15.25 2 0 1000.00 -999 ? >VAL^H 56 13.19 -2.62 13.47 14.13 -0.62 13.31 13.66 -1.62 13.39 3 0 1000.00 -999 ? >LEU.H 57 12.97 -5.71 10.16 10.96 -5.74 9.41 11.96 -5.72 9.79 3 0 1000.00 -999 ?