REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-DEC-06 2OBK COMPND SELT/SELW/SELH SELENOPROTEIN DOMAIN; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS FLUORESCENS; SOURCE 3 ORGANISM_TAXID: 220664; SOURCE 4 STRAIN: PF-5; SOURCE 5 ATCC: BAA-477; SOURCE 6 GENE: PFL_1582; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.SU,J.SEETHARAMAN,C.X.CHEN,Y.FANG,K.CUNNINGHAM,L.C.MA, AUTHOR 2 R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) SSBOND 1 CYS A 13 CYS A 16 1555 1555 2.04 SSBOND 2 CYS B 13 CYS B 16 1555 1555 2.04 SSBOND 3 CYS C 13 CYS C 16 1555 1555 2.04 SSBOND 4 CYS D 13 CYS D 16 1555 1555 2.03 SSBOND 5 CYS E 13 CYS E 16 1555 1555 2.04 SSBOND 6 CYS F 13 CYS F 16 1555 1555 2.03 SSBOND 7 CYS G 13 CYS G 16 1555 1555 2.03 SSBOND 8 CYS H 13 CYS H 16 1555 1555 2.04 >ARG.A 4 16.02 19.91 87.05 18.80 18.97 87.98 17.41 19.44 87.52 2 0 1000.00 -999 ? >LYS.A 5 14.37 22.20 84.15 11.62 23.03 80.12 12.99 22.61 82.13 2 0 1000.00 -999 ? >PRO.A 6 17.41 24.58 82.10 17.02 23.79 84.14 17.22 24.18 83.12 3 0 1000.00 -999 ? >GLU^A 7 15.84 26.32 88.42 15.17 25.81 90.34 15.51 26.06 89.38 2 0 1000.00 -999 ? >VAL^A 8 20.52 29.54 86.68 21.42 30.28 84.82 20.97 29.91 85.75 3 0 1000.00 -999 ? >ILE^A 9 21.75 30.78 90.99 21.95 31.16 91.70 21.85 30.97 91.35 3 0 1000.00 -999 ? >ILE^A 10 23.26 35.93 88.67 23.37 36.60 87.41 23.32 36.27 88.04 3 0 1000.00 -999 ? >THR^A 11 25.22 35.64 92.98 25.69 34.20 94.54 25.45 34.92 93.76 2 0 1000.00 -999 ? >TYR^A 12 24.24 40.78 92.79 21.92 41.87 93.93 23.08 41.33 93.36 3 0 1000.00 -999 ? >CSS^A 13 27.96 41.61 95.72 29.88 43.45 96.67 28.92 42.53 96.20 2 0 1000.00 -999 ? >THR.A 14 25.26 44.14 96.75 24.23 43.37 98.51 24.74 43.76 97.63 2 0 1000.00 -999 ? >GLN.A 15 27.88 47.25 100.61 27.33 49.32 100.53 27.61 48.28 100.57 2 0 1000.00 -999 ? >CSS.A 16 29.81 46.73 94.97 31.31 44.38 95.57 30.56 45.56 95.27 2 0 1000.00 -999 ? >GLN.A 17 27.05 50.20 94.09 25.38 49.93 95.41 26.22 50.06 94.75 2 0 1000.00 -999 ? >TRP~A 18 29.36 45.49 90.62 31.99 42.90 91.95 30.68 44.19 91.28 3 0 1000.00 -999 ? >LEU~A 19 21.71 45.08 91.85 19.65 44.47 92.15 20.68 44.78 92.00 3 0 1000.00 -999 ? >LEU~A 20 23.06 47.63 87.19 21.98 49.19 88.19 22.52 48.41 87.69 3 0 1000.00 -999 ? >ARG~A 21 28.20 43.76 87.04 30.30 46.02 86.99 29.25 44.89 87.01 2 0 1000.00 -999 ? >ALA~A 22 23.22 40.94 87.53 23.07 40.83 89.04 23.14 40.89 88.28 2 0 1000.00 -999 ? >ALA~A 23 19.69 41.87 86.39 18.98 43.12 86.85 19.33 42.49 86.62 2 0 1000.00 -999 ? >TRP~A 24 21.78 43.51 80.00 25.59 42.59 79.72 23.68 43.05 79.86 3 0 1000.00 -999 ? >LEU~A 25 23.85 38.72 83.08 25.96 38.80 82.56 24.91 38.76 82.82 3 0 1000.00 -999 ? >ALA~A 26 19.45 37.59 83.92 18.83 37.93 85.26 19.14 37.76 84.59 2 0 1000.00 -999 ? >GLN~A 27 16.63 41.09 82.47 15.97 43.07 82.44 16.30 42.08 82.45 2 0 1000.00 -999 ? >GLU~A 28 21.82 39.95 78.26 21.20 40.86 76.45 21.51 40.41 77.35 2 0 1000.00 -999 ? >LEU~A 29 19.87 34.03 80.78 21.84 33.18 81.09 20.85 33.61 80.93 3 0 1000.00 -999 ? >LEU~A 30 14.91 35.26 81.22 14.56 34.20 83.10 14.74 34.73 82.16 3 0 1000.00 -999 ? >SER~A 31 15.32 36.26 76.60 15.73 38.64 76.99 15.52 37.45 76.79 2 0 1000.00 -999 ? >THR~A 32 17.19 33.79 74.41 19.24 34.48 74.25 18.22 34.14 74.33 2 0 1000.00 -999 ? >PHE~A 33 18.79 30.14 76.95 21.38 29.91 75.88 20.09 30.03 76.42 3 0 1000.00 -999 ? >SER.A 34 12.80 31.70 77.65 11.70 32.46 75.62 12.25 32.08 76.64 2 0 1000.00 -999 ? >ASP.A 35 11.07 27.80 75.57 9.43 28.94 74.94 10.25 28.37 75.25 2 0 1000.00 -999 ? >ASP.A 36 15.72 26.09 77.35 15.30 26.45 75.30 15.51 26.27 76.32 2 0 1000.00 -999 ? >LEU.A 37 15.77 29.07 81.78 17.84 29.36 81.28 16.80 29.21 81.53 3 0 1000.00 -999 ? >GLY.A 38 13.10 26.94 84.76 13.55 27.66 84.61 13.32 27.30 84.68 1 0 1000.00 -999 ? >LYS^A 39 14.13 30.17 86.47 13.72 29.15 92.77 13.93 29.66 89.62 2 0 1000.00 -999 ? >VAL^A 40 17.03 32.60 86.81 18.07 33.57 85.17 17.55 33.08 85.99 3 0 1000.00 -999 ? >SER^A 41 17.66 33.74 90.37 16.79 31.74 91.41 17.23 32.74 90.89 2 0 1000.00 -999 ? >LEU^A 42 18.74 38.27 91.34 18.54 39.16 89.39 18.64 38.72 90.36 3 0 1000.00 -999 ? >GLU^A 43 22.25 34.57 96.46 22.73 32.52 96.74 22.49 33.55 96.60 2 0 1000.00 -999 ? >PRO^A 44 20.61 39.22 97.95 22.28 38.65 96.60 21.44 38.93 97.27 3 0 1000.00 -999 ? >ALA^A 45 26.16 38.44 98.46 26.95 37.51 97.58 26.56 37.98 98.02 2 0 1000.00 -999 ? >THR.A 46 29.15 40.39 99.79 28.89 39.90 101.89 29.02 40.15 100.84 2 0 1000.00 -999 ? >GLY.A 47 32.86 40.98 99.25 32.34 40.83 98.73 32.60 40.91 98.99 1 0 1000.00 -999 ? >GLY.A 48 33.26 41.21 95.48 32.85 40.69 95.86 33.06 40.95 95.67 1 0 1000.00 -999 ? >ALA.A 49 31.19 38.13 94.81 30.34 37.39 95.85 30.77 37.76 95.33 2 0 1000.00 -999 ? >PHE^A 50 29.50 38.91 89.19 27.50 39.18 87.25 28.50 39.04 88.22 3 0 1000.00 -999 ? >ARG^A 51 30.42 30.89 92.49 29.12 28.17 93.01 29.77 29.53 92.75 2 0 1000.00 -999 ? >ILE^A 52 26.68 32.80 86.63 25.99 33.70 85.72 26.33 33.25 86.17 3 0 1000.00 -999 ? >THR^A 53 25.88 28.57 87.94 26.04 28.22 90.06 25.96 28.40 89.00 2 0 1000.00 -999 ? >CYH^A 54 23.46 26.34 86.09 22.21 25.77 83.67 22.84 26.06 84.88 2 0 1000.00 -999 ? >ASP.A 55 21.62 22.43 87.22 19.79 22.70 86.20 20.71 22.56 86.71 2 0 1000.00 -999 ? >GLY.A 56 24.78 24.06 90.61 24.90 24.14 89.85 24.84 24.10 90.23 1 0 1000.00 -999 ? >VAL^A 57 27.51 24.12 87.96 27.71 22.49 86.54 27.61 23.30 87.25 3 0 1000.00 -999 ? >GLN^A 58 31.77 28.62 88.57 33.40 28.89 89.92 32.59 28.76 89.25 2 0 1000.00 -999 ? >ILE^A 59 28.65 28.61 83.53 27.25 28.28 83.25 27.95 28.44 83.39 3 0 1000.00 -999 ? >TRP^A 60 31.46 35.28 85.70 33.52 35.56 82.36 32.49 35.42 84.03 3 0 1000.00 -999 ? >GLU^A 61 33.99 32.54 90.87 35.53 33.93 91.28 34.76 33.23 91.08 2 0 1000.00 -999 ? >ARG~A 62 34.90 40.20 90.76 36.80 40.52 93.14 35.85 40.36 91.95 2 0 1000.00 -999 ? >LYS~A 63 38.41 36.17 89.71 38.58 34.45 93.70 38.50 35.31 91.71 2 0 1000.00 -999 ? >ALA~A 64 38.49 32.84 87.89 37.63 31.64 88.24 38.06 32.24 88.07 2 0 1000.00 -999 ? >ASP~A 65 35.78 33.81 84.11 35.25 31.80 84.52 35.52 32.81 84.32 2 0 1000.00 -999 ? >GLY~A 66 38.78 37.59 84.75 38.06 37.52 84.89 38.42 37.56 84.82 1 0 1000.00 -999 ? >GLY.A 67 35.78 39.80 85.46 35.53 39.03 85.35 35.66 39.42 85.40 1 0 1000.00 -999 ? >PHE.A 68 31.75 41.74 85.66 32.54 42.78 88.13 32.15 42.26 86.89 3 0 1000.00 -999 ? >PRO.A 69 29.23 37.18 82.52 31.12 38.07 81.79 30.17 37.62 82.15 3 0 1000.00 -999 ? >GLU~A 70 32.13 39.22 76.40 33.29 38.60 74.73 32.71 38.91 75.56 2 0 1000.00 -999 ? >ALA~A 71 26.28 38.19 77.09 25.23 39.15 76.56 25.76 38.67 76.82 2 0 1000.00 -999 ? >LYS~A 72 27.35 36.05 74.14 32.08 36.78 70.89 29.72 36.42 72.51 2 0 1000.00 -999 ? >VAL~A 73 29.69 33.93 76.24 31.78 34.11 76.83 30.74 34.02 76.53 3 0 1000.00 -999 ? >LEU~A 74 26.74 34.43 80.09 25.90 34.04 82.02 26.32 34.24 81.05 3 0 1000.00 -999 ? >LYS~A 75 24.69 32.39 76.64 21.32 37.20 74.06 23.01 34.79 75.35 2 0 1000.00 -999 ? >GLN~A 76 28.18 30.31 72.89 29.86 31.30 72.06 29.02 30.81 72.48 2 0 1000.00 -999 ? >ARG~A 77 30.98 30.11 80.01 33.70 31.11 80.90 32.34 30.61 80.45 2 0 1000.00 -999 ? >VAL~A 78 24.40 28.02 79.41 22.91 29.31 80.35 23.65 28.66 79.88 3 0 1000.00 -999 ? >ARG~A 79 24.89 25.48 72.96 27.02 27.47 72.02 25.95 26.47 72.49 2 0 1000.00 -999 ? >ASP~A 80 28.00 24.22 76.41 28.80 24.97 74.60 28.40 24.60 75.51 2 0 1000.00 -999 ? >GLN~A 81 26.36 24.51 81.69 26.95 22.81 82.82 26.66 23.66 82.26 2 0 1000.00 -999 ? >ILE~A 82 20.66 23.44 78.22 19.42 24.18 78.53 20.04 23.81 78.38 3 0 1000.00 -999 ? >ASP~A 83 21.03 20.77 74.31 21.16 19.20 72.92 21.10 19.99 73.61 2 0 1000.00 -999 ? >PRO.A 84 26.25 19.34 75.74 25.21 20.69 74.31 25.73 20.01 75.02 3 0 1000.00 -999 ? >GLU.A 85 23.78 17.79 70.54 24.10 15.86 69.76 23.94 16.83 70.15 2 0 1000.00 -999 ? >ARG.A 86 18.77 23.98 72.54 18.22 26.98 72.20 18.49 25.48 72.37 2 0 1000.00 -999 ? >ASP.A 87 22.73 25.83 66.70 23.81 27.51 66.01 23.27 26.67 66.35 2 0 1000.00 -999 ? >ARG.B 4 19.75 30.20 108.86 21.46 27.63 108.89 20.60 28.91 108.88 2 0 1000.00 -999 ? >LYS.B 5 16.48 34.35 104.37 21.23 38.54 103.91 18.85 36.44 104.14 2 0 1000.00 -999 ? >PRO.B 6 12.90 36.78 103.61 13.66 34.76 103.09 13.28 35.77 103.35 3 0 1000.00 -999 ? >GLU^B 7 14.72 32.36 99.07 15.51 30.56 98.22 15.11 31.46 98.64 2 0 1000.00 -999 ? >VAL^B 8 10.64 35.87 96.34 9.96 37.96 96.44 10.30 36.91 96.39 3 0 1000.00 -999 ? >ILE^B 9 9.13 32.97 93.02 9.46 31.59 92.73 9.29 32.28 92.87 3 0 1000.00 -999 ? >ILE^B 10 8.60 37.76 89.75 8.68 39.17 89.73 8.64 38.47 89.74 3 0 1000.00 -999 ? >THR^B 11 6.45 33.98 87.80 5.79 32.00 88.27 6.12 32.99 88.04 2 0 1000.00 -999 ? >TYR^B 12 7.80 36.55 83.68 10.20 35.83 82.46 9.00 36.19 83.07 3 0 1000.00 -999 ? >CSS^B 13 4.21 34.94 81.03 2.42 35.18 78.85 3.31 35.06 79.94 2 0 1000.00 -999 ? >THR.B 14 7.08 35.17 78.56 8.06 33.26 78.54 7.57 34.21 78.55 2 0 1000.00 -999 ? >GLN.B 15 4.81 33.10 74.22 5.57 33.90 72.38 5.19 33.50 73.30 2 0 1000.00 -999 ? >CSS.B 16 2.97 38.17 76.85 1.16 36.76 78.50 2.07 37.46 77.68 2 0 1000.00 -999 ? >GLN.B 17 6.30 40.30 74.47 8.05 39.13 74.17 7.18 39.71 74.32 2 0 1000.00 -999 ? >TRP~B 18 3.68 41.41 80.20 0.63 39.29 81.51 2.16 40.35 80.85 3 0 1000.00 -999 ? >LEU~B 19 11.14 39.21 80.44 13.18 38.60 80.86 12.16 38.90 80.65 3 0 1000.00 -999 ? >LEU~B 20 10.27 44.40 80.29 11.57 45.20 78.76 10.92 44.80 79.52 3 0 1000.00 -999 ? >ARG~B 21 4.71 43.43 82.90 3.50 44.86 80.47 4.10 44.14 81.68 2 0 1000.00 -999 ? >ALA~B 22 9.34 41.03 86.16 9.32 39.60 85.61 9.33 40.32 85.88 2 0 1000.00 -999 ? >ALA~B 23 12.96 42.17 85.99 13.79 42.33 84.71 13.37 42.25 85.35 2 0 1000.00 -999 ? >TRP~B 24 11.55 48.77 87.65 7.68 49.03 88.34 9.61 48.90 87.99 3 0 1000.00 -999 ? >LEU~B 25 8.79 43.88 90.01 6.84 44.81 89.86 7.81 44.35 89.94 3 0 1000.00 -999 ? >ALA~B 26 12.81 42.08 90.99 13.37 40.97 90.10 13.09 41.53 90.54 2 0 1000.00 -999 ? >GLN~B 27 16.73 44.84 88.80 17.40 45.93 87.10 17.06 45.38 87.95 2 0 1000.00 -999 ? >GLU~B 28 11.27 48.45 91.48 11.89 50.46 91.78 11.58 49.45 91.63 2 0 1000.00 -999 ? >LEU~B 29 12.09 43.20 95.40 10.02 42.77 95.75 11.05 42.98 95.58 3 0 1000.00 -999 ? >LEU~B 30 17.24 43.01 94.50 17.42 40.86 94.39 17.33 41.94 94.44 3 0 1000.00 -999 ? >SER~B 31 17.70 47.31 96.09 16.25 48.89 94.95 16.98 48.10 95.52 2 0 1000.00 -999 ? >THR~B 32 15.30 47.80 99.00 13.36 48.78 98.89 14.33 48.29 98.94 2 0 1000.00 -999 ? >PHE~B 33 13.28 44.23 100.79 10.81 45.53 101.06 12.04 44.88 100.92 3 0 1000.00 -999 ? >SER.B 34 19.45 43.66 99.88 20.66 45.72 100.38 20.06 44.69 100.13 2 0 1000.00 -999 ? >ASP.B 35 20.58 43.60 104.57 22.07 44.98 103.98 21.33 44.29 104.27 2 0 1000.00 -999 ? >ASP.B 36 15.88 41.56 104.56 16.63 43.29 105.55 16.26 42.43 105.05 2 0 1000.00 -999 ? >LEU.B 37 15.60 39.50 99.53 13.52 40.01 99.21 14.56 39.76 99.37 3 0 1000.00 -999 ? >GLY.B 38 17.63 35.36 100.29 17.34 35.95 99.71 17.48 35.65 100.00 1 0 1000.00 -999 ? >LYS^B 39 16.99 35.69 96.57 19.92 30.85 96.29 18.45 33.27 96.43 2 0 1000.00 -999 ? >VAL^B 40 14.46 36.99 94.06 13.69 39.05 94.03 14.08 38.02 94.05 3 0 1000.00 -999 ? >SER^B 41 13.67 34.62 91.19 14.21 32.61 92.47 13.94 33.61 91.83 2 0 1000.00 -999 ? >LEU^B 42 13.16 36.13 86.72 13.31 38.28 86.86 13.23 37.20 86.79 3 0 1000.00 -999 ? >GLU^B 43 9.31 30.10 87.24 7.95 29.18 88.55 8.63 29.64 87.89 2 0 1000.00 -999 ? >PRO^B 44 11.43 31.58 82.41 9.50 31.88 83.50 10.46 31.73 82.95 3 0 1000.00 -999 ? >ALA^B 45 5.50 30.81 82.40 4.74 31.15 83.67 5.12 30.98 83.04 2 0 1000.00 -999 ? >THR.B 46 2.54 31.07 80.05 2.71 29.00 79.40 2.63 30.03 79.72 2 0 1000.00 -999 ? >GLY.B 47 -1.13 31.99 79.65 -0.58 32.42 79.94 -0.85 32.21 79.79 1 0 1000.00 -999 ? >GLY.B 48 -0.86 35.59 80.85 -0.72 34.94 81.27 -0.79 35.26 81.06 1 0 1000.00 -999 ? >ALA.B 49 0.20 34.53 84.33 0.72 33.13 84.68 0.46 33.83 84.51 2 0 1000.00 -999 ? >PHE^B 50 2.74 39.45 86.49 4.90 41.07 87.32 3.82 40.26 86.90 3 0 1000.00 -999 ? >ARG^B 51 0.38 32.84 91.81 0.66 31.60 94.60 0.52 32.22 93.21 2 0 1000.00 -999 ? >ILE^B 52 4.83 38.37 93.07 5.61 39.56 92.90 5.22 38.97 92.98 3 0 1000.00 -999 ? >THR^B 53 5.33 34.75 95.93 6.01 32.68 95.62 5.67 33.72 95.77 2 0 1000.00 -999 ? >CYH^B 54 7.34 35.51 99.05 8.34 37.03 101.12 7.84 36.27 100.08 2 0 1000.00 -999 ? >ASP.B 55 8.47 32.34 101.88 10.52 32.59 102.22 9.50 32.47 102.05 2 0 1000.00 -999 ? >GLY.B 56 5.11 30.41 98.94 5.11 31.22 99.14 5.11 30.82 99.04 1 0 1000.00 -999 ? >VAL^B 57 2.87 33.13 100.31 2.61 33.80 102.33 2.74 33.47 101.32 3 0 1000.00 -999 ? >GLN^B 58 -0.61 35.52 95.73 -2.41 34.82 94.81 -1.51 35.17 95.27 2 0 1000.00 -999 ? >ILE^B 59 2.89 39.33 98.04 4.28 39.23 98.29 3.58 39.28 98.17 3 0 1000.00 -999 ? >TRP^B 60 0.19 40.87 91.17 -1.07 44.38 92.41 -0.44 42.63 91.79 3 0 1000.00 -999 ? >GLU^B 61 -2.75 35.23 90.95 -4.21 35.74 89.48 -3.48 35.49 90.21 2 0 1000.00 -999 ? >ARG.B 62 -2.27 39.36 84.40 -4.75 38.39 82.91 -3.51 38.88 83.66 2 0 1000.00 -999 ? >LYS.B 63 -6.22 38.60 88.06 -5.95 34.27 87.39 -6.09 36.43 87.72 2 0 1000.00 -999 ? >ALA.B 64 -6.47 38.64 91.86 -5.64 37.74 92.77 -6.06 38.19 92.31 2 0 1000.00 -999 ? >ASP.B 65 -3.85 42.35 93.10 -3.59 40.92 94.63 -3.72 41.63 93.87 2 0 1000.00 -999 ? >GLY.B 66 -6.18 43.67 89.04 -5.47 43.51 89.21 -5.83 43.59 89.13 1 0 1000.00 -999 ? >GLY.B 67 -3.04 43.86 86.99 -2.93 43.52 87.70 -2.98 43.69 87.35 1 0 1000.00 -999 ? >PHE.B 68 1.11 44.16 85.47 0.33 42.86 83.11 0.72 43.51 84.29 3 0 1000.00 -999 ? >PRO.B 69 3.22 44.20 91.25 1.50 45.45 90.73 2.36 44.83 90.99 3 0 1000.00 -999 ? >GLU~B 70 0.97 50.61 92.25 0.13 52.23 93.32 0.55 51.42 92.79 2 0 1000.00 -999 ? >ALA~B 71 6.68 49.75 93.16 7.66 50.85 92.76 7.17 50.30 92.96 2 0 1000.00 -999 ? >LYS~B 72 5.63 51.03 96.59 2.19 55.47 98.36 3.91 53.25 97.47 2 0 1000.00 -999 ? >VAL~B 73 2.76 48.55 97.05 0.66 48.45 96.37 1.71 48.50 96.71 3 0 1000.00 -999 ? >LEU~B 74 5.50 45.08 95.00 6.13 43.06 94.46 5.82 44.07 94.73 3 0 1000.00 -999 ? >LYS~B 75 7.52 46.82 98.66 10.99 51.00 95.50 9.26 48.91 97.08 2 0 1000.00 -999 ? >GLN~B 76 3.97 49.61 100.99 2.20 50.77 100.62 3.08 50.19 100.81 2 0 1000.00 -999 ? >ARG~B 77 1.03 43.32 98.22 -1.88 43.52 97.28 -0.42 43.42 97.75 2 0 1000.00 -999 ? >VAL~B 78 7.14 42.12 101.07 8.76 41.81 99.70 7.95 41.97 100.38 3 0 1000.00 -999 ? >ARG~B 79 6.64 46.83 106.13 5.00 49.14 104.98 5.82 47.99 105.56 2 0 1000.00 -999 ? >ASP~B 80 3.33 43.65 105.75 2.83 45.67 105.38 3.08 44.66 105.57 2 0 1000.00 -999 ? >GLN~B 81 4.61 38.79 103.15 4.17 36.81 103.80 4.39 37.80 103.47 2 0 1000.00 -999 ? >ILE~B 82 10.50 40.02 105.40 10.66 38.65 105.12 10.58 39.33 105.26 3 0 1000.00 -999 ? >ASP~B 83 11.07 43.86 107.90 12.34 44.65 109.37 11.71 44.26 108.63 2 0 1000.00 -999 ? >PRO.B 84 6.44 42.58 111.04 7.08 44.05 109.49 6.76 43.32 110.26 3 0 1000.00 -999 ? >GLU.B 85 7.74 46.05 114.32 8.69 44.90 115.78 8.21 45.48 115.05 2 0 1000.00 -999 ? >ARG.B 86 12.73 47.69 106.45 14.38 47.83 103.87 13.56 47.76 105.16 2 0 1000.00 -999 ? >ASP.B 87 9.56 53.22 108.56 8.38 54.79 107.81 8.97 54.00 108.19 2 0 1000.00 -999 ? >LEU.B 88 9.06 52.00 103.12 9.13 49.88 102.71 9.09 50.94 102.92 3 0 1000.00 -999 ? >GLU.C 3 12.59 63.67 56.14 11.83 65.10 54.76 12.21 64.39 55.45 2 0 1000.00 -999 ? >ARG.C 4 14.54 66.27 63.57 14.36 67.23 66.48 14.45 66.75 65.02 2 0 1000.00 -999 ? >LYS.C 5 11.51 60.63 64.26 12.60 54.60 62.83 12.05 57.62 63.55 2 0 1000.00 -999 ? >PRO.C 6 8.21 59.70 66.92 9.87 61.17 66.88 9.04 60.44 66.90 3 0 1000.00 -999 ? >GLU^C 7 13.56 62.60 69.43 15.29 63.78 69.54 14.42 63.19 69.48 2 0 1000.00 -999 ? >VAL^C 8 10.57 60.50 74.21 9.15 58.92 74.58 9.86 59.71 74.39 3 0 1000.00 -999 ? >ILE^C 9 12.24 63.56 77.33 13.20 64.68 77.17 12.72 64.12 77.25 3 0 1000.00 -999 ? >ILE^C 10 11.52 59.04 81.00 10.91 57.74 81.10 11.22 58.39 81.05 3 0 1000.00 -999 ? >THR^C 11 12.40 63.05 83.54 12.41 65.21 83.35 12.41 64.13 83.44 2 0 1000.00 -999 ? >TYR^C 12 14.42 59.59 86.57 17.17 59.29 86.19 15.80 59.44 86.38 3 0 1000.00 -999 ? >CSS^C 13 13.81 62.36 90.47 13.55 62.60 93.30 13.68 62.48 91.89 2 0 1000.00 -999 ? >THR.C 14 17.21 60.76 91.11 18.72 62.11 90.41 17.97 61.44 90.76 2 0 1000.00 -999 ? >GLN.C 15 17.37 63.13 95.44 18.26 64.01 93.72 17.81 63.57 94.58 2 0 1000.00 -999 ? >CSS.C 16 14.05 59.23 94.98 12.28 61.46 94.42 13.17 60.35 94.70 2 0 1000.00 -999 ? >GLN.C 17 16.72 55.33 95.57 18.57 55.62 94.58 17.64 55.47 95.07 2 0 1000.00 -999 ? >TRP~C 18 11.55 56.72 92.41 9.18 59.86 92.49 10.36 58.29 92.45 3 0 1000.00 -999 ? >LEU~C 19 17.55 55.28 87.80 19.03 55.12 86.24 18.29 55.20 87.02 3 0 1000.00 -999 ? >LEU~C 20 14.63 51.01 88.89 15.94 49.55 89.75 15.29 50.28 89.32 3 0 1000.00 -999 ? >ARG~C 21 9.92 54.98 89.58 8.31 54.23 92.07 9.12 54.60 90.83 2 0 1000.00 -999 ? >ALA~C 22 12.19 55.20 84.37 12.98 56.48 84.71 12.58 55.84 84.54 2 0 1000.00 -999 ? >ALA~C 23 14.61 52.86 82.62 15.88 52.30 83.25 15.25 52.58 82.93 2 0 1000.00 -999 ? >TRP~C 24 10.05 47.63 82.99 6.68 49.34 84.06 8.37 48.49 83.52 3 0 1000.00 -999 ? >LEU~C 25 8.85 53.52 81.56 7.10 53.66 82.80 7.98 53.59 82.18 3 0 1000.00 -999 ? >ALA~C 26 12.12 53.40 78.50 13.51 53.94 78.83 12.82 53.67 78.67 2 0 1000.00 -999 ? >GLN~C 27 14.77 49.13 78.83 15.63 47.67 80.12 15.20 48.40 79.48 2 0 1000.00 -999 ? >GLU~C 28 8.07 48.50 79.62 7.10 46.64 79.24 7.58 47.57 79.43 2 0 1000.00 -999 ? >LEU~C 29 8.91 53.28 74.90 7.53 54.71 75.70 8.22 54.00 75.30 3 0 1000.00 -999 ? >LEU~C 30 13.18 51.09 73.09 14.11 53.02 72.86 13.64 52.06 72.98 3 0 1000.00 -999 ? >SER~C 31 10.86 47.13 72.60 9.52 46.14 74.37 10.19 46.64 73.48 2 0 1000.00 -999 ? >THR.C 32 7.45 48.06 71.20 5.64 48.00 72.41 6.54 48.03 71.80 2 0 1000.00 -999 ? >PHE.C 33 6.29 52.31 70.05 3.68 52.09 71.08 4.98 52.20 70.56 3 0 1000.00 -999 ? >SER.C 34 11.76 50.16 67.84 11.14 48.03 66.86 11.45 49.09 67.35 2 0 1000.00 -999 ? >ASP.C 35 11.77 50.93 63.12 10.15 49.61 62.82 10.96 50.27 62.97 2 0 1000.00 -999 ? >ASP.C 36 7.83 53.97 65.70 7.23 52.30 64.58 7.53 53.14 65.14 2 0 1000.00 -999 ? >LEU.C 37 10.85 55.99 69.35 9.01 55.93 70.50 9.93 55.96 69.93 3 0 1000.00 -999 ? >GLY.C 38 14.17 58.48 67.27 13.95 58.12 67.99 14.06 58.30 67.63 1 0 1000.00 -999 ? >LYS^C 39 15.33 58.09 70.85 19.36 62.49 70.47 17.35 60.29 70.66 2 0 1000.00 -999 ? >VAL^C 40 14.10 57.73 74.42 12.73 56.17 75.04 13.41 56.95 74.73 3 0 1000.00 -999 ? >SER^C 41 16.00 59.87 76.92 16.59 61.39 75.13 16.30 60.63 76.02 2 0 1000.00 -999 ? >LEU^C 42 17.14 58.22 81.22 16.23 56.26 81.05 16.68 57.24 81.13 3 0 1000.00 -999 ? >GLU^C 43 16.32 65.47 82.23 15.38 67.01 81.10 15.85 66.24 81.67 2 0 1000.00 -999 ? >PRO^C 44 19.92 62.18 85.27 17.90 63.07 85.23 18.91 62.63 85.25 3 0 1000.00 -999 ? >ALA^C 45 15.86 65.60 88.08 14.49 65.74 87.44 15.17 65.67 87.76 2 0 1000.00 -999 ? >THR.C 46 14.89 66.51 91.67 16.41 68.03 92.00 15.65 67.27 91.84 2 0 1000.00 -999 ? >GLY.C 47 11.86 67.05 93.87 12.00 66.43 93.35 11.93 66.74 93.61 1 0 1000.00 -999 ? >GLY.C 48 10.03 63.82 93.16 10.14 64.46 92.73 10.08 64.14 92.95 1 0 1000.00 -999 ? >ALA.C 49 9.39 64.88 89.57 10.10 66.02 88.87 9.75 65.45 89.22 2 0 1000.00 -999 ? >PHE^C 50 7.97 59.83 86.85 8.49 57.58 85.27 8.23 58.71 86.06 3 0 1000.00 -999 ? >ARG^C 51 6.29 67.57 82.86 6.77 68.88 80.12 6.53 68.22 81.49 2 0 1000.00 -999 ? >ILE^C 52 6.90 60.66 80.14 7.14 59.26 80.22 7.02 59.96 80.18 3 0 1000.00 -999 ? >THR^C 53 7.26 64.14 77.02 8.66 65.74 77.45 7.96 64.94 77.24 2 0 1000.00 -999 ? >CYH^C 54 7.04 63.06 73.36 5.94 61.22 71.50 6.49 62.14 72.43 2 0 1000.00 -999 ? >ASP.C 55 7.83 65.74 69.89 8.81 64.32 68.71 8.32 65.03 69.30 2 0 1000.00 -999 ? >GLY.C 56 7.57 68.35 74.05 7.15 67.67 73.93 7.36 68.01 73.99 1 0 1000.00 -999 ? >VAL^C 57 4.04 66.95 74.27 2.55 66.60 72.72 3.30 66.77 73.50 3 0 1000.00 -999 ? >GLN^C 58 3.16 65.88 80.35 2.20 66.97 81.90 2.68 66.42 81.13 2 0 1000.00 -999 ? >ILE^C 59 2.32 61.32 76.79 3.20 60.82 75.74 2.76 61.07 76.26 3 0 1000.00 -999 ? >TRP^C 60 3.27 60.15 84.22 0.05 57.92 84.52 1.66 59.03 84.37 3 0 1000.00 -999 ? >GLU^C 61 3.70 66.16 85.51 2.73 66.31 87.37 3.22 66.24 86.44 2 0 1000.00 -999 ? >ARG~C 62 5.26 61.16 91.28 5.25 63.92 92.58 5.26 62.54 91.93 2 0 1000.00 -999 ? >LYS~C 63 1.08 64.96 89.80 4.02 69.97 89.28 2.55 67.46 89.54 2 0 1000.00 -999 ? >ALA~C 64 -1.53 65.48 87.10 -1.26 66.12 85.76 -1.40 65.80 86.43 2 0 1000.00 -999 ? >ASP~C 65 -0.83 61.16 85.14 -0.94 62.20 83.32 -0.88 61.68 84.23 2 0 1000.00 -999 ? >GLY~C 66 -1.53 60.60 89.81 -1.03 60.38 89.30 -1.28 60.49 89.55 1 0 1000.00 -999 ? >GLY.C 67 1.60 58.52 90.17 1.55 58.88 89.46 1.58 58.70 89.81 1 0 1000.00 -999 ? >PHE.C 68 5.22 56.25 89.29 6.43 57.81 91.29 5.83 57.03 90.29 3 0 1000.00 -999 ? >PRO.C 69 3.97 55.84 83.35 2.37 55.41 84.82 3.17 55.63 84.08 3 0 1000.00 -999 ? >GLU~C 70 -1.22 51.23 84.35 -3.08 50.30 84.02 -2.15 50.77 84.18 2 0 1000.00 -999 ? >ALA~C 71 2.85 49.77 80.48 3.35 48.34 80.45 3.10 49.05 80.46 2 0 1000.00 -999 ? >LYS~C 72 -0.44 49.54 78.58 -5.49 47.82 76.77 -2.96 48.68 77.68 2 0 1000.00 -999 ? >VAL~C 73 -1.27 53.24 79.05 -2.23 54.26 80.74 -1.75 53.75 79.90 3 0 1000.00 -999 ? >LEU~C 74 3.32 54.78 79.01 4.92 56.24 79.02 4.12 55.51 79.02 3 0 1000.00 -999 ? >LYS~C 75 2.30 52.52 75.23 4.48 46.57 75.60 3.39 49.54 75.42 2 0 1000.00 -999 ? >GLN~C 76 -3.63 53.85 73.89 -3.58 52.86 71.99 -3.61 53.35 72.94 2 0 1000.00 -999 ? >ARG~C 77 -1.22 58.82 78.16 -2.50 59.55 80.84 -1.86 59.18 79.50 2 0 1000.00 -999 ? >VAL~C 78 3.00 57.11 72.77 5.03 56.50 73.21 4.01 56.80 72.99 3 0 1000.00 -999 ? >ARG~C 79 -0.64 52.05 69.06 -2.26 51.90 66.44 -1.45 51.98 67.75 2 0 1000.00 -999 ? >ASP~C 80 -2.31 58.62 70.90 -3.81 57.18 71.33 -3.06 57.90 71.12 2 0 1000.00 -999 ? >GLN.C 81 1.83 61.09 71.21 0.53 62.76 71.42 1.18 61.93 71.32 2 0 1000.00 -999 ? >ILE.C 82 3.03 57.08 65.60 2.27 56.76 65.54 2.65 56.92 65.57 3 0 1000.00 -999 ? >ASP.C 83 2.84 61.92 62.81 2.63 62.85 60.90 2.74 62.38 61.85 2 0 1000.00 -999 ? >PRO.C 84 -1.79 59.20 61.37 0.40 58.84 61.17 -0.69 59.02 61.27 3 0 1000.00 -999 ? >ARG.D 4 24.68 74.61 76.40 26.20 72.87 74.38 25.44 73.74 75.39 2 0 1000.00 -999 ? >LYS.D 5 24.56 69.52 81.03 22.33 68.83 86.91 23.45 69.17 83.97 2 0 1000.00 -999 ? >PRO.D 6 28.15 67.29 80.36 26.12 67.24 79.50 27.13 67.27 79.93 3 0 1000.00 -999 ? >GLU^D 7 22.45 65.62 75.97 21.17 65.65 74.29 21.81 65.64 75.13 2 0 1000.00 -999 ? >VAL^D 8 25.33 60.59 76.47 26.57 59.50 77.89 25.95 60.05 77.18 3 0 1000.00 -999 ? >ILE^D 9 23.37 59.51 72.29 22.95 59.63 71.04 23.16 59.57 71.66 3 0 1000.00 -999 ? >ILE^D 10 23.80 54.08 74.14 24.29 53.28 75.20 24.04 53.68 74.67 3 0 1000.00 -999 ? >THR^D 11 23.07 54.11 69.36 23.37 55.36 67.63 23.22 54.74 68.49 2 0 1000.00 -999 ? >TYR^D 12 20.11 50.08 70.85 17.31 50.33 71.06 18.71 50.21 70.95 3 0 1000.00 -999 ? >CSS^D 13 21.06 47.87 66.65 21.20 45.56 65.06 21.13 46.71 65.85 2 0 1000.00 -999 ? >THR.D 14 17.46 46.86 67.43 16.14 48.50 66.97 16.80 47.68 67.20 2 0 1000.00 -999 ? >GLN.D 15 16.03 43.68 63.03 14.76 41.94 63.19 15.40 42.81 63.11 2 0 1000.00 -999 ? >CSS.D 16 20.36 42.48 67.05 22.28 43.89 65.47 21.32 43.18 66.26 2 0 1000.00 -999 ? >GLN.D 17 17.26 40.43 69.45 15.31 41.27 69.08 16.28 40.85 69.26 2 0 1000.00 -999 ? >TRP~D 18 23.00 43.04 70.71 25.28 44.28 67.74 24.14 43.66 69.22 3 0 1000.00 -999 ? >LEU~D 19 16.93 47.13 73.46 15.61 48.60 74.35 16.27 47.86 73.90 3 0 1000.00 -999 ? >LEU~D 20 18.96 43.75 77.08 17.10 42.78 77.61 18.03 43.27 77.34 3 0 1000.00 -999 ? >ARG~D 21 24.80 44.83 74.08 25.09 41.83 73.51 24.95 43.33 73.80 2 0 1000.00 -999 ? >ALA~D 22 22.14 49.63 75.92 21.46 50.01 74.62 21.80 49.82 75.27 2 0 1000.00 -999 ? >ALA~D 23 19.66 50.25 78.72 18.26 49.68 78.78 18.96 49.96 78.75 2 0 1000.00 -999 ? >TRP~D 24 23.73 46.97 83.24 27.09 46.07 81.37 25.41 46.52 82.31 3 0 1000.00 -999 ? >LEU~D 25 25.80 50.60 79.04 27.61 49.44 78.64 26.71 50.02 78.84 3 0 1000.00 -999 ? >ALA~D 26 22.60 53.61 80.39 21.25 53.71 79.70 21.92 53.66 80.04 2 0 1000.00 -999 ? >GLN~D 27 19.25 51.83 84.02 18.01 50.17 84.50 18.63 51.00 84.26 2 0 1000.00 -999 ? >GLU~D 28 25.87 49.92 84.50 26.58 49.03 86.26 26.22 49.47 85.38 2 0 1000.00 -999 ? >LEU~D 29 26.05 56.26 82.36 27.65 56.06 80.93 26.85 56.16 81.64 3 0 1000.00 -999 ? >LEU~D 30 21.55 57.22 84.84 20.67 58.32 83.20 21.11 57.77 84.02 3 0 1000.00 -999 ? >SER~D 31 23.83 55.65 88.48 24.51 53.82 89.90 24.17 54.73 89.19 2 0 1000.00 -999 ? >THR~D 32 27.40 56.83 89.03 28.69 55.28 88.25 28.05 56.05 88.64 2 0 1000.00 -999 ? >PHE~D 33 28.95 59.69 85.70 31.60 58.81 85.49 30.27 59.25 85.59 3 0 1000.00 -999 ? >SER.D 34 23.48 61.05 88.41 23.60 60.66 90.81 23.54 60.85 89.61 2 0 1000.00 -999 ? >ASP.D 35 25.19 64.83 90.72 24.03 64.12 92.37 24.61 64.47 91.55 2 0 1000.00 -999 ? >ASP.D 36 28.00 65.17 86.32 28.69 64.77 88.30 28.34 64.97 87.31 2 0 1000.00 -999 ? >LEU.D 37 24.80 62.59 82.73 26.41 61.50 81.81 25.60 62.05 82.27 3 0 1000.00 -999 ? >GLY.D 38 21.96 66.05 81.67 22.08 65.22 81.60 22.02 65.63 81.63 1 0 1000.00 -999 ? >LYS^D 39 20.58 62.81 80.26 17.18 65.50 75.54 18.88 64.15 77.90 2 0 1000.00 -999 ? >VAL^D 40 21.44 59.52 78.61 22.61 57.95 79.54 22.03 58.73 79.08 3 0 1000.00 -999 ? >SER^D 41 19.63 58.72 75.36 19.47 61.07 74.73 19.55 59.90 75.05 2 0 1000.00 -999 ? >LEU^D 42 18.00 54.40 74.44 18.78 53.30 76.12 18.39 53.85 75.28 3 0 1000.00 -999 ? >GLU^D 43 19.96 56.88 67.82 21.37 58.30 67.16 20.66 57.59 67.49 2 0 1000.00 -999 ? >PRO^D 44 15.68 53.17 68.85 17.78 53.40 68.18 16.73 53.29 68.51 3 0 1000.00 -999 ? >ALA^D 45 19.89 52.22 64.68 21.39 52.18 64.83 20.64 52.20 64.75 2 0 1000.00 -999 ? >THR.D 46 18.62 50.21 61.73 18.04 51.63 60.18 18.33 50.92 60.95 2 0 1000.00 -999 ? >GLY.D 47 22.17 48.97 61.14 21.87 49.06 61.92 22.02 49.02 61.53 1 0 1000.00 -999 ? >GLY.D 48 24.27 46.70 63.34 24.49 47.45 63.15 24.38 47.08 63.24 1 0 1000.00 -999 ? >ALA.D 49 25.75 49.48 65.41 25.63 50.90 64.89 25.69 50.19 65.15 2 0 1000.00 -999 ? >PHE^D 50 26.47 48.81 71.13 25.74 48.95 73.84 26.11 48.88 72.49 3 0 1000.00 -999 ? >ARG^D 51 29.29 56.40 67.40 29.77 58.94 65.74 29.53 57.67 66.57 2 0 1000.00 -999 ? >ILE^D 52 28.56 55.28 73.77 28.20 54.64 74.95 28.38 54.96 74.36 3 0 1000.00 -999 ? >THR^D 53 29.01 59.59 72.22 27.99 60.19 70.38 28.50 59.89 71.30 2 0 1000.00 -999 ? >CYH^D 54 29.29 62.24 74.92 30.03 63.06 77.48 29.66 62.65 76.20 2 0 1000.00 -999 ? >ASP.D 55 28.97 66.68 74.49 27.70 67.45 76.01 28.33 67.06 75.25 2 0 1000.00 -999 ? >GLY.D 56 28.95 64.48 70.06 29.35 64.21 70.67 29.15 64.34 70.36 1 0 1000.00 -999 ? >VAL^D 57 32.30 63.02 71.03 33.90 64.13 71.93 33.10 63.58 71.48 3 0 1000.00 -999 ? >GLN^D 58 32.80 57.22 68.87 33.21 56.49 66.92 33.01 56.85 67.90 2 0 1000.00 -999 ? >ILE^D 59 33.17 57.75 74.72 32.31 58.49 75.62 32.74 58.12 75.17 3 0 1000.00 -999 ? >TRP^D 60 31.77 50.82 72.25 34.72 49.42 74.42 33.24 50.12 73.33 3 0 1000.00 -999 ? >GLU^D 61 33.16 52.00 66.28 31.28 51.32 65.63 32.22 51.66 65.96 2 0 1000.00 -999 ? >ARG~D 62 29.31 45.51 67.76 29.19 44.10 65.07 29.25 44.81 66.42 2 0 1000.00 -999 ? >LYS~D 63 34.15 47.66 65.63 36.58 46.32 61.29 35.36 46.99 63.46 2 0 1000.00 -999 ? >ALA~D 64 36.82 50.17 66.59 36.67 51.69 66.66 36.74 50.93 66.63 2 0 1000.00 -999 ? >ASP~D 65 36.19 50.22 71.33 36.57 52.33 71.11 36.38 51.28 71.22 2 0 1000.00 -999 ? >GLY~D 66 36.63 45.61 69.82 36.02 45.96 69.97 36.33 45.79 69.89 1 0 1000.00 -999 ? >GLY.D 67 33.06 44.82 70.82 33.18 45.60 70.98 33.12 45.21 70.90 1 0 1000.00 -999 ? >PHE.D 68 29.00 44.67 73.08 27.47 43.73 70.92 28.23 44.20 72.00 3 0 1000.00 -999 ? >PRO.D 69 30.76 49.63 76.41 31.95 47.75 76.17 31.35 48.69 76.29 3 0 1000.00 -999 ? >GLU~D 70 35.00 45.86 80.09 36.89 45.63 80.99 35.94 45.74 80.54 2 0 1000.00 -999 ? >ALA~D 71 30.82 49.23 82.70 29.87 48.81 83.81 30.35 49.02 83.26 2 0 1000.00 -999 ? >LYS~D 72 34.17 49.94 84.39 38.83 48.73 84.03 36.50 49.33 84.21 2 0 1000.00 -999 ? >VAL~D 73 35.74 51.23 81.19 36.83 50.13 79.66 36.28 50.68 80.42 3 0 1000.00 -999 ? >LEU~D 74 31.31 52.65 79.75 29.89 53.62 78.43 30.60 53.14 79.09 3 0 1000.00 -999 ? >LYS~D 75 32.28 54.97 83.35 28.67 52.46 86.82 30.48 53.72 85.08 2 0 1000.00 -999 ? >GLN~D 76 37.51 54.20 84.18 39.33 53.08 84.06 38.42 53.64 84.12 2 0 1000.00 -999 ? >ARG~D 77 36.40 54.91 76.49 37.67 53.06 74.41 37.03 53.98 75.45 2 0 1000.00 -999 ? >VAL~D 78 32.88 59.41 80.36 30.73 59.05 80.38 31.80 59.23 80.37 3 0 1000.00 -999 ? >ARG~D 79 36.68 59.40 86.64 39.33 58.97 85.15 38.00 59.19 85.90 2 0 1000.00 -999 ? >ASP~D 80 38.52 60.93 80.55 39.84 59.76 81.69 39.18 60.35 81.12 2 0 1000.00 -999 ? >GLN~D 81 33.40 63.53 77.23 34.63 63.75 75.52 34.02 63.64 76.38 2 0 1000.00 -999 ? >ILE~D 82 31.90 65.11 82.12 30.77 64.19 82.01 31.33 64.65 82.06 3 0 1000.00 -999 ? >ASP.D 83 33.79 65.02 86.54 34.29 65.96 88.36 34.04 65.49 87.45 2 0 1000.00 -999 ? >PRO.D 84 38.75 66.73 84.49 37.80 64.78 84.98 38.27 65.75 84.74 3 0 1000.00 -999 ? >GLU.D 85 40.39 66.80 88.96 39.80 68.02 87.35 40.09 67.41 88.15 2 0 1000.00 -999 ? >ARG.D 86 33.47 62.40 88.96 32.92 59.42 89.53 33.20 60.91 89.24 2 0 1000.00 -999 ? >ASP.D 87 38.26 57.91 92.71 40.02 59.07 92.90 39.14 58.49 92.81 2 0 1000.00 -999 ? >LYS.E 5 13.15 -11.10 22.71 9.13 -8.20 18.71 11.14 -9.65 20.71 2 0 1000.00 -999 ? >PRO.E 6 17.06 -9.99 21.47 16.09 -10.35 23.43 16.57 -10.17 22.45 3 0 1000.00 -999 ? >GLU^E 7 15.35 -7.84 27.59 14.63 -7.83 29.59 14.99 -7.83 28.59 2 0 1000.00 -999 ? >VAL^E 8 20.11 -4.55 26.39 21.06 -3.85 24.57 20.59 -4.20 25.48 3 0 1000.00 -999 ? >ILE^E 9 21.52 -3.28 30.81 22.02 -4.27 31.68 21.77 -3.77 31.25 3 0 1000.00 -999 ? >ILE^E 10 23.06 1.59 28.20 23.24 2.22 26.94 23.15 1.91 27.57 3 0 1000.00 -999 ? >THR^E 11 24.93 1.07 32.63 25.55 -0.43 34.08 25.24 0.32 33.36 2 0 1000.00 -999 ? >TYR^E 12 24.16 6.16 32.72 21.89 7.28 33.90 23.03 6.72 33.31 3 0 1000.00 -999 ? >CSS^E 13 28.08 6.79 35.52 30.09 8.51 36.51 29.08 7.65 36.01 2 0 1000.00 -999 ? >THR.E 14 25.69 9.43 36.87 23.93 9.49 38.12 24.81 9.46 37.50 2 0 1000.00 -999 ? >GLN.E 15 28.00 11.86 40.60 26.28 13.12 40.69 27.14 12.49 40.65 2 0 1000.00 -999 ? >CSS.E 16 29.92 11.95 34.94 31.47 9.55 35.42 30.69 10.75 35.18 2 0 1000.00 -999 ? >GLN.E 17 27.86 15.61 33.90 26.33 16.73 34.83 27.09 16.17 34.37 2 0 1000.00 -999 ? >TRP~E 18 29.70 10.71 30.66 32.25 7.90 31.71 30.97 9.31 31.18 3 0 1000.00 -999 ? >LEU~E 19 22.03 10.69 31.74 19.93 10.31 31.86 20.98 10.50 31.80 3 0 1000.00 -999 ? >LEU~E 20 23.57 13.13 27.25 22.62 15.04 27.00 23.09 14.09 27.13 3 0 1000.00 -999 ? >ARG~E 21 28.08 10.01 27.47 30.59 11.66 26.86 29.34 10.84 27.16 2 0 1000.00 -999 ? >ALA~E 22 23.63 6.45 27.34 23.57 6.28 28.85 23.60 6.36 28.10 2 0 1000.00 -999 ? >ALA~E 23 20.11 7.49 26.25 19.35 8.65 26.85 19.73 8.07 26.55 2 0 1000.00 -999 ? >TRP~E 24 22.28 9.28 19.93 26.09 8.36 19.60 24.19 8.82 19.76 3 0 1000.00 -999 ? >LEU~E 25 24.10 4.46 22.85 26.18 4.57 22.29 25.14 4.51 22.57 3 0 1000.00 -999 ? >ALA~E 26 19.70 3.67 23.61 19.13 4.08 24.95 19.42 3.88 24.28 2 0 1000.00 -999 ? >GLN~E 27 16.70 7.36 22.16 16.09 9.39 21.97 16.40 8.38 22.07 2 0 1000.00 -999 ? >GLU~E 28 21.99 6.18 17.89 21.47 6.90 15.96 21.73 6.54 16.92 2 0 1000.00 -999 ? >LEU~E 29 19.91 0.26 20.52 21.86 -0.56 20.99 20.89 -0.15 20.76 3 0 1000.00 -999 ? >LEU~E 30 14.92 1.72 20.61 14.51 0.75 22.49 14.71 1.23 21.55 3 0 1000.00 -999 ? >SER~E 31 15.21 2.87 16.18 17.23 4.13 15.77 16.22 3.50 15.98 2 0 1000.00 -999 ? >THR~E 32 17.11 0.30 14.09 19.24 0.72 14.35 18.17 0.51 14.22 2 0 1000.00 -999 ? >PHE~E 33 18.33 -3.64 16.51 20.81 -4.25 15.33 19.57 -3.95 15.92 3 0 1000.00 -999 ? >SER.E 34 12.38 -1.77 16.90 11.51 -1.14 14.72 11.95 -1.45 15.81 2 0 1000.00 -999 ? >ASP.E 35 10.92 -5.77 14.79 9.35 -4.60 14.02 10.13 -5.18 14.40 2 0 1000.00 -999 ? >ASP.E 36 15.66 -7.30 16.68 15.43 -7.84 14.65 15.55 -7.57 15.66 2 0 1000.00 -999 ? >LEU.E 37 15.70 -4.89 21.31 17.84 -4.97 21.05 16.77 -4.93 21.18 3 0 1000.00 -999 ? >GLY.E 38 12.49 -6.74 23.95 13.01 -6.09 23.83 12.75 -6.41 23.89 1 0 1000.00 -999 ? >LYS^E 39 13.72 -3.72 25.88 11.69 -5.13 31.42 12.71 -4.42 28.65 2 0 1000.00 -999 ? >VAL^E 40 16.79 -1.47 26.20 17.97 -0.57 24.62 17.38 -1.02 25.41 3 0 1000.00 -999 ? >SER^E 41 17.35 -0.31 29.78 16.13 -2.26 30.62 16.74 -1.28 30.20 2 0 1000.00 -999 ? >LEU^E 42 18.69 4.14 31.02 18.90 5.14 29.14 18.79 4.64 30.08 3 0 1000.00 -999 ? >GLU^E 43 21.75 -0.01 36.05 22.65 -1.93 36.02 22.20 -0.97 36.04 2 0 1000.00 -999 ? >PRO^E 44 20.38 5.24 37.19 22.07 4.01 36.50 21.23 4.62 36.85 3 0 1000.00 -999 ? >ALA^E 45 26.03 3.64 38.19 26.69 2.66 37.23 26.36 3.15 37.71 2 0 1000.00 -999 ? >THR.E 46 29.15 5.46 39.37 28.54 5.48 41.46 28.84 5.47 40.41 2 0 1000.00 -999 ? >GLY.E 47 32.88 5.85 39.01 32.34 5.77 38.44 32.61 5.81 38.73 1 0 1000.00 -999 ? >GLY.E 48 33.37 6.32 35.28 32.99 5.77 35.67 33.18 6.05 35.48 1 0 1000.00 -999 ? >ALA.E 49 31.33 3.21 34.58 30.56 2.42 35.62 30.95 2.81 35.10 2 0 1000.00 -999 ? >PHE^E 50 29.46 4.13 29.03 27.43 4.51 27.14 28.45 4.32 28.09 3 0 1000.00 -999 ? >ARG^E 51 30.06 -4.01 32.39 28.63 -6.70 32.61 29.35 -5.36 32.50 2 0 1000.00 -999 ? >ILE^E 52 26.57 -1.52 26.31 26.10 -0.57 25.38 26.33 -1.05 25.84 3 0 1000.00 -999 ? >THR^E 53 25.27 -5.71 27.56 25.34 -6.07 29.68 25.31 -5.89 28.62 2 0 1000.00 -999 ? >CYH^E 54 22.90 -7.86 25.50 21.91 -8.09 22.88 22.40 -7.97 24.19 2 0 1000.00 -999 ? >ASP.E 55 21.26 -11.86 26.21 19.46 -11.76 25.17 20.36 -11.81 25.69 2 0 1000.00 -999 ? >GLY.E 56 23.94 -10.36 30.01 24.12 -10.25 29.24 24.03 -10.31 29.62 1 0 1000.00 -999 ? >VAL^E 57 26.78 -10.50 27.51 27.24 -11.98 26.04 27.01 -11.24 26.77 3 0 1000.00 -999 ? >GLN^E 58 31.19 -6.11 28.15 33.00 -5.96 29.29 32.10 -6.04 28.72 2 0 1000.00 -999 ? >ILE^E 59 28.20 -5.73 23.19 26.76 -5.80 22.99 27.48 -5.77 23.09 3 0 1000.00 -999 ? >TRP^E 60 31.46 0.67 25.50 33.52 1.01 22.16 32.49 0.84 23.83 3 0 1000.00 -999 ? >GLU^E 61 33.58 -2.31 30.75 35.45 -1.42 31.07 34.51 -1.86 30.91 2 0 1000.00 -999 ? >ARG~E 62 35.38 5.13 30.09 37.04 5.17 32.64 36.21 5.15 31.36 2 0 1000.00 -999 ? >LYS~E 63 38.17 0.88 29.58 37.10 -0.88 33.91 37.64 0.00 31.75 2 0 1000.00 -999 ? >ALA~E 64 38.22 -2.43 27.67 37.29 -3.61 27.98 37.76 -3.02 27.83 2 0 1000.00 -999 ? >ASP~E 65 35.45 -1.05 24.09 34.72 -3.02 24.45 35.09 -2.03 24.27 2 0 1000.00 -999 ? >GLY~E 66 38.78 2.38 24.81 38.05 2.36 24.83 38.41 2.37 24.82 1 0 1000.00 -999 ? >GLY.E 67 36.01 4.95 25.22 35.68 4.25 25.20 35.85 4.60 25.21 1 0 1000.00 -999 ? >PHE.E 68 32.09 7.19 25.36 32.62 8.05 27.95 32.36 7.62 26.66 3 0 1000.00 -999 ? >PRO.E 69 29.29 2.82 22.29 31.20 3.63 21.53 30.24 3.23 21.91 3 0 1000.00 -999 ? >GLU~E 70 32.48 4.84 16.17 33.65 4.04 14.60 33.06 4.44 15.38 2 0 1000.00 -999 ? >ALA~E 71 26.64 4.22 16.41 25.75 5.28 15.77 26.19 4.75 16.09 2 0 1000.00 -999 ? >LYS~E 72 27.50 1.81 13.60 32.37 3.67 9.98 29.94 2.74 11.79 2 0 1000.00 -999 ? >VAL~E 73 29.69 -0.26 15.91 31.70 -0.05 16.67 30.69 -0.16 16.29 3 0 1000.00 -999 ? >LEU~E 74 26.54 0.34 19.56 25.82 0.19 21.57 26.18 0.26 20.56 3 0 1000.00 -999 ? >LYS~E 75 24.50 -1.68 16.19 22.01 3.66 13.67 23.25 0.99 14.93 2 0 1000.00 -999 ? >GLN~E 76 28.32 -5.27 12.87 26.69 -6.26 11.91 27.50 -5.76 12.39 2 0 1000.00 -999 ? >ARG~E 77 30.52 -4.05 19.88 33.45 -3.61 19.17 31.98 -3.83 19.52 2 0 1000.00 -999 ? >VAL~E 78 24.25 -6.20 18.83 22.77 -4.91 19.81 23.51 -5.56 19.32 3 0 1000.00 -999 ? >ARG~E 79 22.31 -6.07 12.56 22.30 -3.13 11.72 22.31 -4.60 12.14 2 0 1000.00 -999 ? >ASP~E 80 27.73 -9.96 16.17 28.64 -9.18 14.46 28.18 -9.57 15.31 2 0 1000.00 -999 ? >GLN~E 81 24.52 -10.63 21.86 26.23 -11.70 22.55 25.37 -11.16 22.21 2 0 1000.00 -999 ? >ILE~E 82 20.47 -10.32 17.54 19.32 -9.44 17.48 19.90 -9.88 17.51 3 0 1000.00 -999 ? >ASP~E 83 21.12 -14.48 15.12 21.08 -16.52 14.56 21.10 -15.50 14.84 2 0 1000.00 -999 ? >PRO.E 84 26.46 -15.52 15.45 25.06 -14.47 14.07 25.76 -14.99 14.76 3 0 1000.00 -999 ? >ARG.F 4 12.65 -3.50 46.90 9.72 -2.80 46.19 11.19 -3.15 46.54 2 0 1000.00 -999 ? >LYS.F 5 16.11 -0.47 44.04 20.29 3.49 42.90 18.20 1.51 43.47 2 0 1000.00 -999 ? >PRO.F 6 12.72 2.05 43.24 13.41 0.07 42.53 13.06 1.06 42.89 3 0 1000.00 -999 ? >GLU^F 7 14.43 -1.89 38.31 14.86 -3.85 37.66 14.64 -2.87 37.99 2 0 1000.00 -999 ? >VAL^F 8 10.26 1.76 35.96 10.54 3.93 36.10 10.40 2.84 36.03 3 0 1000.00 -999 ? >ILE^F 9 9.40 -0.82 32.22 8.73 -2.07 32.06 9.07 -1.45 32.14 3 0 1000.00 -999 ? >ILE^F 10 8.59 4.12 29.16 8.51 5.62 29.08 8.55 4.87 29.12 3 0 1000.00 -999 ? >THR^F 11 6.20 0.62 27.04 5.30 -1.30 27.34 5.75 -0.34 27.19 2 0 1000.00 -999 ? >TYR^F 12 8.06 3.31 23.03 10.38 2.30 21.84 9.22 2.80 22.44 3 0 1000.00 -999 ? >CSS^F 13 4.23 2.07 20.48 2.45 2.37 18.31 3.34 2.22 19.39 2 0 1000.00 -999 ? >THR.F 14 7.13 1.72 18.05 7.86 -0.03 17.02 7.50 0.85 17.54 2 0 1000.00 -999 ? >GLN.F 15 5.15 -0.09 13.54 6.97 0.11 12.42 6.06 0.01 12.98 2 0 1000.00 -999 ? >CSS.F 16 3.74 5.23 16.18 1.59 4.14 17.81 2.67 4.69 17.00 2 0 1000.00 -999 ? >GLN.F 17 7.23 7.26 13.80 9.27 6.77 13.44 8.25 7.02 13.62 2 0 1000.00 -999 ? >TRP~F 18 4.17 8.32 19.23 1.00 6.69 20.91 2.58 7.50 20.07 3 0 1000.00 -999 ? >LEU~F 19 11.46 5.93 19.90 13.35 4.95 20.33 12.40 5.44 20.12 3 0 1000.00 -999 ? >LEU~F 20 10.91 11.34 20.11 12.29 12.24 18.74 11.60 11.79 19.42 3 0 1000.00 -999 ? >ARG~F 21 5.18 10.23 23.04 3.61 11.68 20.86 4.39 10.95 21.95 2 0 1000.00 -999 ? >ALA~F 22 9.33 7.59 25.80 9.11 6.19 25.22 9.22 6.89 25.51 2 0 1000.00 -999 ? >ALA~F 23 13.06 8.25 25.71 13.89 8.33 24.45 13.47 8.29 25.08 2 0 1000.00 -999 ? >TRP~F 24 12.19 15.05 27.43 8.37 15.54 28.26 10.28 15.30 27.85 3 0 1000.00 -999 ? >LEU~F 25 9.16 10.05 29.85 7.25 11.07 29.88 8.20 10.56 29.87 3 0 1000.00 -999 ? >ALA~F 26 13.01 8.03 30.80 13.56 6.95 29.89 13.29 7.49 30.34 2 0 1000.00 -999 ? >GLN~F 27 17.21 10.69 29.01 17.78 11.61 27.20 17.50 11.15 28.11 2 0 1000.00 -999 ? >GLU~F 28 11.76 14.74 31.64 12.63 16.49 32.44 12.19 15.61 32.04 2 0 1000.00 -999 ? >LEU~F 29 12.26 9.18 35.37 10.16 8.81 35.69 11.21 8.99 35.53 3 0 1000.00 -999 ? >LEU~F 30 17.40 8.83 34.46 17.50 6.67 34.34 17.45 7.75 34.40 3 0 1000.00 -999 ? >SER~F 31 17.75 13.20 35.96 16.24 14.87 35.00 16.99 14.03 35.48 2 0 1000.00 -999 ? >THR~F 32 15.64 13.41 39.13 13.46 13.56 39.10 14.55 13.48 39.11 2 0 1000.00 -999 ? >PHE~F 33 13.29 9.66 40.58 10.83 10.87 41.25 12.06 10.26 40.92 3 0 1000.00 -999 ? >SER.F 34 19.49 8.82 39.96 20.57 10.65 38.76 20.03 9.73 39.36 2 0 1000.00 -999 ? >ASP.F 35 20.72 8.52 44.62 21.82 10.28 44.02 21.27 9.40 44.32 2 0 1000.00 -999 ? >ASP.F 36 15.73 6.87 43.95 16.32 8.44 45.23 16.02 7.65 44.59 2 0 1000.00 -999 ? >LEU.F 37 15.34 4.96 39.09 13.35 5.73 38.71 14.35 5.35 38.90 3 0 1000.00 -999 ? >GLY.F 38 17.85 1.23 39.48 17.35 1.50 38.88 17.60 1.36 39.18 1 0 1000.00 -999 ? >LYS^F 39 16.88 0.95 35.87 18.07 -4.81 34.90 17.47 -1.93 35.39 2 0 1000.00 -999 ? >VAL^F 40 14.40 2.78 33.65 13.86 4.87 33.78 14.13 3.82 33.71 3 0 1000.00 -999 ? >SER^F 41 13.43 0.53 30.71 14.11 -1.55 31.74 13.77 -0.51 31.23 2 0 1000.00 -999 ? >LEU^F 42 12.93 2.24 26.31 13.17 4.35 26.73 13.05 3.30 26.52 3 0 1000.00 -999 ? >GLU^F 43 8.79 -3.68 26.49 7.52 -4.62 27.89 8.16 -4.15 27.19 2 0 1000.00 -999 ? >PRO^F 44 10.74 -2.63 21.75 9.24 -1.42 22.85 9.99 -2.03 22.30 3 0 1000.00 -999 ? >ALA^F 45 5.27 -2.35 21.51 4.44 -2.24 22.78 4.86 -2.29 22.14 2 0 1000.00 -999 ? >THR.F 46 2.48 -1.73 18.99 2.98 -3.39 17.74 2.73 -2.56 18.37 2 0 1000.00 -999 ? >GLY.F 47 -1.17 -0.83 18.83 -0.58 -0.30 19.02 -0.88 -0.57 18.92 1 0 1000.00 -999 ? >GLY.F 48 -0.57 2.73 19.92 -0.51 2.06 20.37 -0.54 2.39 20.14 1 0 1000.00 -999 ? >ALA.F 49 0.16 1.54 23.44 0.57 0.12 23.81 0.37 0.83 23.62 2 0 1000.00 -999 ? >PHE^F 50 2.79 6.08 26.10 4.87 7.65 27.12 3.83 6.86 26.61 3 0 1000.00 -999 ? >ARG^F 51 -0.21 -0.25 31.20 0.93 -2.47 32.97 0.36 -1.36 32.08 2 0 1000.00 -999 ? >ILE^F 52 4.84 4.81 32.57 5.70 5.96 32.30 5.27 5.38 32.44 3 0 1000.00 -999 ? >THR^F 53 4.84 0.85 35.21 4.72 -1.10 34.33 4.78 -0.13 34.77 2 0 1000.00 -999 ? >CYH^F 54 6.92 1.20 38.38 8.02 2.67 40.42 7.47 1.94 39.40 2 0 1000.00 -999 ? >ASP.F 55 8.28 -1.52 41.57 10.29 -1.79 42.17 9.28 -1.66 41.87 2 0 1000.00 -999 ? >GLY.F 56 4.98 -3.50 38.57 4.95 -2.70 38.74 4.97 -3.10 38.65 1 0 1000.00 -999 ? >VAL^F 57 2.60 -0.80 39.70 2.16 0.05 41.63 2.38 -0.38 40.66 3 0 1000.00 -999 ? >GLN^F 58 -0.63 1.42 34.84 -2.30 0.72 33.68 -1.46 1.07 34.26 2 0 1000.00 -999 ? >ILE^F 59 2.69 5.34 37.69 4.08 5.23 37.99 3.39 5.28 37.84 3 0 1000.00 -999 ? >TRP^F 60 0.76 7.48 30.77 -0.82 10.85 32.04 -0.03 9.17 31.40 3 0 1000.00 -999 ? >GLU^F 61 -2.87 2.40 29.92 -4.36 3.29 28.71 -3.62 2.85 29.31 2 0 1000.00 -999 ? >ARG~F 62 -2.11 7.05 23.76 -4.05 5.18 22.29 -3.08 6.11 23.03 2 0 1000.00 -999 ? >LYS~F 63 -6.30 5.69 27.27 -7.34 0.30 24.70 -6.82 3.00 25.99 2 0 1000.00 -999 ? >ALA~F 64 -6.87 5.79 31.04 -6.36 4.68 31.97 -6.62 5.23 31.51 2 0 1000.00 -999 ? >ASP~F 65 -3.61 8.96 32.50 -3.39 7.51 33.99 -3.50 8.24 33.24 2 0 1000.00 -999 ? >GLY~F 66 -5.89 10.88 28.76 -5.21 10.53 28.83 -5.55 10.71 28.80 1 0 1000.00 -999 ? >GLY.F 67 -2.64 10.49 26.86 -2.53 10.25 27.60 -2.59 10.37 27.23 1 0 1000.00 -999 ? >PHE.F 68 1.55 10.97 25.28 0.65 9.95 22.84 1.10 10.46 24.06 3 0 1000.00 -999 ? >PRO.F 69 3.54 10.82 31.31 2.00 12.17 30.49 2.77 11.50 30.90 3 0 1000.00 -999 ? >GLU~F 70 1.39 17.32 32.34 0.64 19.11 33.21 1.01 18.22 32.77 2 0 1000.00 -999 ? >ALA~F 71 7.10 15.76 33.02 8.30 16.62 32.64 7.70 16.19 32.83 2 0 1000.00 -999 ? >LYS~F 72 6.18 16.98 36.50 1.51 20.07 36.61 3.85 18.52 36.55 2 0 1000.00 -999 ? >VAL~F 73 3.19 14.63 36.86 1.10 14.79 36.26 2.15 14.71 36.56 3 0 1000.00 -999 ? >LEU~F 74 5.88 11.06 34.90 6.23 9.02 34.29 6.05 10.04 34.60 3 0 1000.00 -999 ? >LYS~F 75 7.85 12.58 38.59 12.53 16.10 36.44 10.19 14.34 37.51 2 0 1000.00 -999 ? >GLN~F 76 4.27 15.39 41.07 2.46 16.42 40.62 3.36 15.91 40.84 2 0 1000.00 -999 ? >ARG~F 77 0.87 9.47 38.03 -1.85 10.01 36.69 -0.49 9.74 37.36 2 0 1000.00 -999 ? >VAL~F 78 7.06 7.78 40.74 8.65 7.22 39.31 7.85 7.50 40.03 3 0 1000.00 -999 ? >ARG~F 79 6.65 12.20 46.06 4.99 14.56 45.09 5.82 13.38 45.57 2 0 1000.00 -999 ? >ASP~F 80 3.15 9.30 44.84 2.54 11.30 45.13 2.85 10.30 44.99 2 0 1000.00 -999 ? >GLN~F 81 4.56 4.84 42.48 3.34 3.17 42.94 3.95 4.01 42.71 2 0 1000.00 -999 ? >ILE~F 82 10.35 4.91 44.90 10.89 5.05 43.59 10.62 4.98 44.25 3 0 1000.00 -999 ? >ASP~F 83 10.86 8.84 47.62 12.05 9.71 49.11 11.46 9.27 48.36 2 0 1000.00 -999 ? >PRO.F 84 6.13 7.92 50.68 6.81 9.22 49.01 6.47 8.57 49.84 3 0 1000.00 -999 ? >GLU.F 85 8.28 11.56 54.32 8.83 10.10 55.75 8.56 10.83 55.03 2 0 1000.00 -999 ? >ARG.F 86 12.55 13.65 46.39 14.17 11.71 44.71 13.36 12.68 45.55 2 0 1000.00 -999 ? >ASP.F 87 9.53 18.50 49.30 9.03 20.36 48.41 9.28 19.43 48.86 2 0 1000.00 -999 ? >LEU.F 88 9.34 16.90 43.54 9.43 14.81 43.00 9.39 15.85 43.27 3 0 1000.00 -999 ? >GLY.F 89 10.59 21.39 45.03 9.94 20.99 44.75 10.27 21.19 44.89 1 0 1000.00 -999 ? >ARG.G 4 11.93 33.19 4.47 10.97 35.53 6.19 11.45 34.36 5.33 2 0 1000.00 -999 ? >LYS.G 5 12.41 27.55 4.68 14.34 22.20 1.97 13.37 24.87 3.32 2 0 1000.00 -999 ? >PRO.G 6 8.94 27.77 7.11 11.09 28.16 7.46 10.01 27.97 7.28 3 0 1000.00 -999 ? >GLU.G 7 15.19 29.40 10.04 16.97 30.53 10.25 16.08 29.97 10.14 2 0 1000.00 -999 ? >VAL^G 8 11.70 27.49 14.61 10.02 26.12 14.92 10.86 26.81 14.77 3 0 1000.00 -999 ? >ILE^G 9 14.04 30.10 17.81 14.74 30.10 17.39 14.39 30.10 17.60 3 0 1000.00 -999 ? >ILE^G 10 12.82 25.55 21.33 12.15 24.27 21.47 12.48 24.91 21.40 3 0 1000.00 -999 ? >THR^G 11 13.87 29.33 24.06 14.21 31.47 24.13 14.04 30.40 24.10 2 0 1000.00 -999 ? >TYR^G 12 15.84 25.69 27.13 18.59 25.26 26.95 17.21 25.48 27.04 3 0 1000.00 -999 ? >CSS^G 13 15.44 28.21 30.89 15.36 28.40 33.69 15.40 28.30 32.29 2 0 1000.00 -999 ? >THR.G 14 18.81 26.67 31.61 20.29 28.15 31.11 19.55 27.41 31.36 2 0 1000.00 -999 ? >GLN~G 15 18.18 28.90 36.16 19.10 30.37 34.91 18.64 29.64 35.53 2 0 1000.00 -999 ? >CSS~G 16 15.23 25.15 35.30 13.90 27.59 34.83 14.56 26.37 35.07 2 0 1000.00 -999 ? >GLN~G 17 17.47 21.42 35.88 19.45 21.98 35.31 18.46 21.70 35.60 2 0 1000.00 -999 ? >TRP~G 18 12.20 22.74 32.50 10.58 26.29 32.94 11.39 24.51 32.72 3 0 1000.00 -999 ? >LEU~G 19 18.48 21.25 28.25 20.03 21.44 26.78 19.26 21.34 27.52 3 0 1000.00 -999 ? >LEU~G 20 15.36 17.07 29.05 16.49 15.36 29.64 15.93 16.21 29.35 3 0 1000.00 -999 ? >ARG~G 21 9.48 20.55 29.73 9.86 19.99 32.73 9.67 20.27 31.23 2 0 1000.00 -999 ? >ALA~G 22 13.37 21.66 24.49 14.40 22.74 24.76 13.88 22.20 24.62 2 0 1000.00 -999 ? >ALA~G 23 15.50 18.99 22.78 16.63 18.27 23.48 16.06 18.63 23.13 2 0 1000.00 -999 ? >TRP~G 24 10.50 14.16 22.95 7.09 15.90 23.86 8.79 15.03 23.40 3 0 1000.00 -999 ? >LEU~G 25 9.67 20.28 21.63 8.12 20.43 23.08 8.89 20.36 22.36 3 0 1000.00 -999 ? >ALA~G 26 13.04 20.10 18.76 14.43 20.52 19.20 13.73 20.31 18.98 2 0 1000.00 -999 ? >GLN~G 27 15.66 15.57 18.82 16.38 14.00 20.04 16.02 14.78 19.43 2 0 1000.00 -999 ? >GLU~G 28 8.71 15.34 19.59 7.80 13.59 18.82 8.26 14.46 19.20 2 0 1000.00 -999 ? >LEU~G 29 9.92 20.51 15.28 8.59 21.93 16.21 9.26 21.22 15.74 3 0 1000.00 -999 ? >LEU~G 30 14.15 18.10 13.49 15.55 19.74 13.57 14.85 18.92 13.53 3 0 1000.00 -999 ? >SER~G 31 11.40 14.45 12.92 11.03 12.21 13.83 11.22 13.33 13.38 2 0 1000.00 -999 ? >THR.G 32 8.21 15.63 11.23 6.47 15.52 12.51 7.34 15.58 11.87 2 0 1000.00 -999 ? >PHE.G 33 7.56 20.03 10.28 5.21 20.17 11.80 6.39 20.10 11.04 3 0 1000.00 -999 ? >SER.G 34 12.59 17.28 7.89 11.89 15.15 6.96 12.24 16.22 7.42 2 0 1000.00 -999 ? >ASP.G 35 11.77 17.81 3.17 12.80 15.98 2.98 12.29 16.90 3.08 2 0 1000.00 -999 ? >ASP.G 36 8.75 21.55 5.57 7.82 20.07 4.40 8.28 20.81 4.98 2 0 1000.00 -999 ? >LEU.G 37 11.98 22.82 9.55 10.51 23.31 11.07 11.24 23.06 10.31 3 0 1000.00 -999 ? >GLY.G 38 15.34 25.17 7.64 15.12 24.81 8.36 15.23 24.99 8.00 1 0 1000.00 -999 ? >LYS.G 39 16.81 25.02 11.13 19.84 28.80 12.60 18.32 26.91 11.86 2 0 1000.00 -999 ? >VAL^G 40 15.20 24.54 14.55 13.59 23.17 15.08 14.39 23.85 14.82 3 0 1000.00 -999 ? >SER^G 41 17.26 26.21 17.31 18.20 27.80 15.70 17.73 27.01 16.50 2 0 1000.00 -999 ? >LEU^G 42 18.18 24.48 21.65 17.00 22.69 21.82 17.59 23.58 21.74 3 0 1000.00 -999 ? >GLU^G 43 17.97 31.65 22.48 16.64 33.23 22.04 17.30 32.44 22.26 2 0 1000.00 -999 ? >PRO^G 44 21.49 29.25 25.64 19.29 28.93 25.76 20.39 29.09 25.70 3 0 1000.00 -999 ? >ALA^G 45 17.55 31.42 28.75 16.19 31.78 28.17 16.87 31.60 28.46 2 0 1000.00 -999 ? >THR.G 46 16.54 32.22 32.34 18.02 33.78 32.63 17.28 33.00 32.48 2 0 1000.00 -999 ? >GLY.G 47 13.61 33.12 34.58 13.67 32.59 34.00 13.64 32.86 34.29 1 0 1000.00 -999 ? >GLY.G 48 11.23 30.30 33.73 11.50 30.90 33.31 11.36 30.60 33.52 1 0 1000.00 -999 ? >ALA.G 49 11.18 31.44 30.11 12.13 32.50 29.57 11.65 31.97 29.84 2 0 1000.00 -999 ? >PHE.G 50 9.41 26.50 27.36 9.77 24.21 25.79 9.59 25.35 26.58 3 0 1000.00 -999 ? >ARG^G 51 8.39 34.38 23.45 9.18 35.71 20.80 8.79 35.04 22.12 2 0 1000.00 -999 ? >ILE^G 52 8.04 27.68 20.59 8.10 26.23 20.60 8.07 26.96 20.60 3 0 1000.00 -999 ? >THR^G 53 8.65 31.22 17.52 9.89 32.90 18.08 9.27 32.06 17.80 2 0 1000.00 -999 ? >CYH^G 54 8.43 30.60 13.78 7.15 29.27 11.64 7.79 29.94 12.71 2 0 1000.00 -999 ? >ASP.G 55 9.76 33.13 10.39 10.18 31.55 9.05 9.97 32.34 9.72 2 0 1000.00 -999 ? >GLY.G 56 10.08 35.33 14.68 9.44 34.86 14.39 9.76 35.10 14.53 1 0 1000.00 -999 ? >VAL.G 57 6.38 34.52 15.10 5.07 34.75 13.39 5.72 34.63 14.25 3 0 1000.00 -999 ? >GLN^G 58 5.07 33.21 21.09 4.30 34.43 22.67 4.68 33.82 21.88 2 0 1000.00 -999 ? >ILE^G 59 3.84 28.80 17.48 4.66 28.23 16.47 4.25 28.51 16.97 3 0 1000.00 -999 ? >TRP^G 60 4.48 27.03 24.73 1.20 24.85 24.80 2.84 25.94 24.76 3 0 1000.00 -999 ? >GLU^G 61 5.10 33.32 26.17 4.73 33.13 28.24 4.91 33.22 27.21 2 0 1000.00 -999 ? >ARG.G 62 7.15 28.53 31.74 5.60 29.69 34.10 6.37 29.11 32.92 2 0 1000.00 -999 ? >LYS.G 63 2.57 31.59 30.61 5.55 34.87 30.66 4.06 33.23 30.63 2 0 1000.00 -999 ? >ALA.G 64 0.10 32.67 27.92 0.43 33.55 26.72 0.27 33.11 27.32 2 0 1000.00 -999 ? >ASP.G 65 0.62 28.41 25.89 0.06 29.12 23.99 0.34 28.76 24.94 2 0 1000.00 -999 ? >GLY.G 66 -0.26 27.63 30.54 0.17 27.40 29.95 -0.05 27.51 30.24 1 0 1000.00 -999 ? >GLY.G 67 2.60 25.17 30.46 2.64 25.60 29.85 2.62 25.38 30.15 1 0 1000.00 -999 ? >PHE.G 68 6.36 22.67 29.67 7.93 23.89 31.64 7.14 23.28 30.66 3 0 1000.00 -999 ? >PRO.G 69 5.24 22.82 23.84 3.50 22.34 25.13 4.37 22.58 24.49 3 0 1000.00 -999 ? >GLU~G 70 -0.44 18.32 23.83 -1.91 16.82 23.79 -1.18 17.57 23.81 2 0 1000.00 -999 ? >ALA~G 71 2.13 15.89 21.30 1.31 14.58 21.34 1.72 15.24 21.32 2 0 1000.00 -999 ? >LYS~G 72 0.15 17.10 18.28 -6.13 17.52 18.44 -2.99 17.31 18.36 2 0 1000.00 -999 ? >VAL~G 73 -0.21 20.72 19.37 0.02 21.81 21.26 -0.09 21.27 20.31 3 0 1000.00 -999 ? >LEU~G 74 4.56 21.85 19.64 6.22 23.26 19.75 5.39 22.55 19.70 3 0 1000.00 -999 ? >LYS~G 75 3.29 20.20 15.52 4.99 14.03 15.64 4.14 17.11 15.58 2 0 1000.00 -999 ? >GLN~G 76 -1.83 19.87 14.53 -3.87 19.54 15.08 -2.85 19.71 14.81 2 0 1000.00 -999 ? >ARG~G 77 0.20 26.14 18.87 -1.47 26.83 21.34 -0.64 26.48 20.11 2 0 1000.00 -999 ? >VAL~G 78 3.79 24.86 12.83 5.86 24.46 13.43 4.82 24.66 13.13 3 0 1000.00 -999 ? >ARG~G 79 0.35 19.22 9.78 -0.77 17.07 11.66 -0.21 18.15 10.72 2 0 1000.00 -999 ? >ASP~G 80 -1.91 25.53 10.96 -2.89 23.67 10.99 -2.40 24.60 10.98 2 0 1000.00 -999 ? >GLN~G 81 3.67 29.42 11.38 2.52 30.84 12.49 3.10 30.13 11.94 2 0 1000.00 -999 ? >ILE~G 82 5.28 25.70 7.29 6.69 25.45 7.57 5.99 25.57 7.43 3 0 1000.00 -999 ? >ASP~G 83 1.76 23.81 4.50 0.68 23.04 2.85 1.22 23.42 3.68 2 0 1000.00 -999 ? >PRO.G 84 -2.21 27.80 4.36 -1.73 25.98 5.55 -1.97 26.89 4.95 3 0 1000.00 -999 ? >GLU.G 85 -4.30 22.21 1.46 -4.43 22.76 -0.58 -4.37 22.48 0.44 2 0 1000.00 -999 ? >ARG.G 86 2.88 19.91 5.69 3.70 17.52 7.44 3.29 18.72 6.56 2 0 1000.00 -999 ? >ASP.G 87 -3.61 17.25 7.28 -3.96 15.94 5.66 -3.78 16.60 6.47 2 0 1000.00 -999 ? >LYS.H 5 27.35 35.41 22.46 25.70 34.32 28.56 26.53 34.86 25.51 2 0 1000.00 -999 ? >PRO.H 6 29.94 32.01 22.02 28.56 33.13 20.68 29.25 32.57 21.35 3 0 1000.00 -999 ? >GLU^H 7 24.33 31.79 18.29 22.95 32.84 17.09 23.64 32.31 17.69 2 0 1000.00 -999 ? >VAL^H 8 26.82 26.70 17.04 27.96 25.29 18.24 27.39 26.00 17.64 3 0 1000.00 -999 ? >ILE^H 9 25.22 25.88 12.64 23.94 26.66 12.59 24.58 26.27 12.62 3 0 1000.00 -999 ? >ILE^H 10 24.70 20.41 14.82 25.12 19.46 15.83 24.91 19.93 15.32 3 0 1000.00 -999 ? >THR^H 11 24.10 20.49 10.02 24.47 21.82 8.35 24.29 21.15 9.18 2 0 1000.00 -999 ? >TYR^H 12 21.06 16.46 11.01 18.30 16.72 11.33 19.68 16.59 11.17 3 0 1000.00 -999 ? >CSS^H 13 21.84 14.66 6.64 21.81 12.40 4.95 21.83 13.53 5.80 2 0 1000.00 -999 ? >THR.H 14 18.19 13.86 7.33 17.01 15.60 6.80 17.60 14.73 7.06 2 0 1000.00 -999 ? >GLN.H 15 16.81 10.86 2.72 15.70 9.04 2.62 16.25 9.95 2.67 2 0 1000.00 -999 ? >CSS.H 16 20.85 9.28 6.81 22.85 10.69 5.33 21.85 9.99 6.07 2 0 1000.00 -999 ? >GLN.H 17 17.53 7.27 9.42 15.61 8.19 9.57 16.57 7.73 9.49 2 0 1000.00 -999 ? >TRP~H 18 23.43 9.52 10.67 25.72 10.65 7.67 24.58 10.08 9.17 3 0 1000.00 -999 ? >LEU~H 19 17.38 13.43 13.59 15.95 14.92 14.26 16.66 14.18 13.92 3 0 1000.00 -999 ? >LEU~H 20 19.27 10.17 17.25 17.18 10.14 17.85 18.22 10.15 17.55 3 0 1000.00 -999 ? >ARG~H 21 25.25 10.33 13.58 24.58 7.31 13.43 24.92 8.82 13.51 2 0 1000.00 -999 ? >ALA~H 22 23.03 15.92 16.02 22.46 16.58 14.77 22.75 16.25 15.39 2 0 1000.00 -999 ? >ALA~H 23 20.36 16.28 18.70 19.00 15.59 18.75 19.68 15.93 18.72 2 0 1000.00 -999 ? >TRP~H 24 24.06 12.70 23.26 27.50 11.80 21.59 25.78 12.25 22.43 3 0 1000.00 -999 ? >LEU~H 25 26.35 16.45 19.23 28.01 15.09 18.98 27.18 15.77 19.10 3 0 1000.00 -999 ? >ALA~H 26 23.44 19.59 20.65 22.09 19.78 19.96 22.77 19.69 20.31 2 0 1000.00 -999 ? >GLN~H 27 20.22 17.47 23.75 18.96 15.87 24.36 19.59 16.67 24.05 2 0 1000.00 -999 ? >GLU~H 28 26.58 15.42 24.54 27.20 14.68 26.40 26.89 15.05 25.47 2 0 1000.00 -999 ? >LEU~H 29 27.02 21.78 22.65 28.64 21.64 21.23 27.83 21.71 21.94 3 0 1000.00 -999 ? >LEU~H 30 22.54 22.95 25.10 21.61 24.30 23.70 22.07 23.62 24.40 3 0 1000.00 -999 ? >SER~H 31 24.25 21.28 28.86 24.18 19.44 30.42 24.21 20.36 29.64 2 0 1000.00 -999 ? >THR~H 32 27.96 22.11 29.13 29.56 20.70 28.81 28.76 21.41 28.97 2 0 1000.00 -999 ? >PHE~H 33 29.91 25.22 26.31 32.27 23.79 25.92 31.09 24.51 26.12 3 0 1000.00 -999 ? >SER.H 34 24.50 26.89 28.94 24.34 26.26 31.28 24.42 26.57 30.11 2 0 1000.00 -999 ? >ASP.H 35 26.71 30.32 31.38 25.34 29.78 32.91 26.02 30.05 32.15 2 0 1000.00 -999 ? >ASP.H 36 29.87 29.71 27.00 31.02 29.68 28.77 30.44 29.69 27.89 2 0 1000.00 -999 ? >LEU.H 37 26.31 28.34 23.55 27.66 27.00 22.52 26.99 27.67 23.04 3 0 1000.00 -999 ? >GLY.H 38 23.68 31.87 22.86 23.76 31.11 22.54 23.72 31.49 22.70 1 0 1000.00 -999 ? >LYS^H 39 21.99 29.46 20.49 18.92 33.07 17.10 20.46 31.26 18.79 2 0 1000.00 -999 ? >VAL^H 40 22.67 25.97 19.15 23.74 24.34 20.16 23.20 25.16 19.65 3 0 1000.00 -999 ? >SER^H 41 20.88 25.38 15.83 20.77 27.79 15.41 20.82 26.59 15.62 2 0 1000.00 -999 ? >LEU^H 42 19.30 20.96 15.16 20.10 19.34 16.32 19.70 20.15 15.74 3 0 1000.00 -999 ? >GLU^H 43 21.56 23.12 9.37 22.23 24.49 7.93 21.90 23.81 8.65 2 0 1000.00 -999 ? >PRO^H 44 16.14 19.97 8.97 18.33 20.05 8.64 17.23 20.01 8.80 3 0 1000.00 -999 ? >ALA^H 45 20.67 18.73 5.31 22.10 18.79 5.81 21.39 18.76 5.56 2 0 1000.00 -999 ? >THR.H 46 21.15 16.33 2.43 19.67 17.31 1.22 20.41 16.82 1.83 2 0 1000.00 -999 ? >GLY.H 47 23.81 14.22 0.79 23.72 14.30 1.57 23.76 14.26 1.18 1 0 1000.00 -999 ? >GLY.H 48 25.46 12.66 3.83 25.41 13.42 3.60 25.43 13.04 3.71 1 0 1000.00 -999 ? >ALA.H 49 26.43 15.99 5.34 25.93 17.29 4.74 26.18 16.64 5.04 2 0 1000.00 -999 ? >PHE^H 50 27.40 15.11 11.04 26.60 15.05 13.72 27.00 15.08 12.38 3 0 1000.00 -999 ? >ARG^H 51 30.73 22.03 6.84 30.76 25.08 7.11 30.74 23.55 6.97 2 0 1000.00 -999 ? >ILE^H 52 29.82 20.85 14.23 29.49 20.20 15.48 29.65 20.53 14.85 3 0 1000.00 -999 ? >THR^H 53 30.30 25.38 12.78 29.47 26.03 10.88 29.88 25.71 11.83 2 0 1000.00 -999 ? >CYH^H 54 30.59 28.03 15.47 31.30 28.64 18.08 30.95 28.33 16.78 2 0 1000.00 -999 ? >ASP.H 55 30.96 32.42 15.30 30.03 32.90 17.13 30.49 32.66 16.22 2 0 1000.00 -999 ? >GLY.H 56 30.83 30.26 10.93 31.18 29.92 11.55 31.00 30.09 11.24 1 0 1000.00 -999 ? >VAL^H 57 34.16 28.67 11.79 35.76 29.48 12.96 34.96 29.08 12.38 3 0 1000.00 -999 ? >GLN^H 58 34.00 22.97 9.48 35.02 21.88 7.98 34.51 22.42 8.73 2 0 1000.00 -999 ? >ILE^H 59 33.94 23.00 15.38 33.86 23.62 16.70 33.90 23.31 16.04 3 0 1000.00 -999 ? >TRP^H 60 32.31 16.42 12.65 35.32 14.72 14.56 33.82 15.57 13.60 3 0 1000.00 -999 ? >GLU^H 61 32.77 18.75 6.60 32.70 16.84 5.68 32.73 17.79 6.14 2 0 1000.00 -999 ? >ARG~H 62 29.71 11.72 7.05 29.55 11.28 4.03 29.63 11.50 5.54 2 0 1000.00 -999 ? >LYS~H 63 34.62 13.69 5.54 32.85 17.04 1.00 33.74 15.36 3.27 2 0 1000.00 -999 ? >ALA~H 64 37.45 15.93 6.75 37.36 17.46 6.77 37.41 16.69 6.76 2 0 1000.00 -999 ? >ASP~H 65 36.49 15.77 11.47 37.00 17.80 11.64 36.75 16.79 11.56 2 0 1000.00 -999 ? >GLY~H 66 36.56 11.42 9.71 36.04 11.83 10.08 36.30 11.62 9.90 1 0 1000.00 -999 ? >GLY.H 67 33.06 10.66 10.97 33.27 11.43 11.07 33.17 11.04 11.02 1 0 1000.00 -999 ? >PHE.H 68 29.16 10.70 13.22 27.85 9.81 10.91 28.50 10.26 12.07 3 0 1000.00 -999 ? >PRO.H 69 31.30 15.42 16.74 32.35 13.49 16.46 31.82 14.46 16.60 3 0 1000.00 -999 ? >GLU~H 70 35.21 10.87 20.29 37.03 10.29 21.20 36.12 10.58 20.74 2 0 1000.00 -999 ? >ALA~H 71 31.48 14.54 23.15 30.60 14.08 24.31 31.04 14.31 23.73 2 0 1000.00 -999 ? >LYS~H 72 34.91 15.17 24.65 40.22 12.76 24.74 37.57 13.96 24.69 2 0 1000.00 -999 ? >VAL~H 73 36.52 16.42 21.44 37.56 15.40 19.82 37.04 15.91 20.63 3 0 1000.00 -999 ? >LEU~H 74 32.22 18.09 19.92 30.86 19.12 18.60 31.54 18.61 19.26 3 0 1000.00 -999 ? >LYS~H 75 33.21 19.97 23.80 31.28 17.77 28.35 32.25 18.87 26.08 2 0 1000.00 -999 ? >GLN~H 76 38.26 19.40 24.99 40.18 18.49 25.05 39.22 18.94 25.02 2 0 1000.00 -999 ? >ARG~H 77 37.33 20.11 17.28 38.40 18.19 15.16 37.87 19.15 16.22 2 0 1000.00 -999 ? >VAL~H 78 33.86 24.76 20.97 31.72 24.42 20.86 32.79 24.59 20.91 3 0 1000.00 -999 ? >ARG~H 79 37.38 24.31 27.27 40.27 23.74 26.41 38.83 24.03 26.84 2 0 1000.00 -999 ? >ASP~H 80 39.90 25.84 22.02 40.67 24.34 23.31 40.28 25.09 22.66 2 0 1000.00 -999 ? >GLN~H 81 35.68 28.96 17.86 36.83 28.50 16.12 36.26 28.73 16.99 2 0 1000.00 -999 ? >ILE~H 82 33.79 30.40 22.92 32.39 30.32 22.89 33.09 30.36 22.90 3 0 1000.00 -999 ? >ASP~H 83 36.15 30.35 27.01 36.95 31.19 28.79 36.55 30.77 27.90 2 0 1000.00 -999 ? >PRO.H 84 40.41 32.07 23.70 39.96 30.46 25.17 40.19 31.27 24.44 3 0 1000.00 -999 ? >GLU.H 85 43.86 32.19 28.85 43.99 32.58 26.77 43.92 32.39 27.81 2 0 1000.00 -999 ? >ARG.H 86 35.54 26.90 29.80 32.89 25.43 30.34 34.21 26.16 30.07 2 0 1000.00 -999 ? >ASP.H 87 40.54 25.24 33.53 38.92 26.03 34.63 39.73 25.63 34.08 2 0 1000.00 -999 ?