REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-JUL-09 3IF4 COMPND INTEGRON CASSETTE PROTEIN HFX_CASS5; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; SOURCE 3 ORGANISM_TAXID: 32644; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RIPL; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR V.SURESHAN,C.N.DESHPANDE,S.J.HARROP,E.EVDOKIMOVA,M.KUDRYTSKA, AUTHOR 2 J.E.KOENIG,J.OSIPIUK,A.EDWARDS,A.SAVCHENKO,A.JOACHIMIAK, AUTHOR 3 W.F.DOOLITTLE,H.W.STOKES,P.M.G.CURMI,B.C.MABBUTT,MIDWEST CENTER FOR AUTHOR 4 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 34 8 HET MSE B 1 8 HET MSE B 34 8 HET MSE C 1 16 HET MSE C 34 8 HET MSE D 1 8 HET MSE D 34 8 >GLN.A -1 29.86 8.32 46.31 30.18 6.64 45.04 30.02 7.48 45.67 2 0 1000.00 -999 ? >GLY.A 0 28.38 10.72 51.05 28.39 11.24 50.34 28.38 10.98 50.70 1 0 1000.00 -999 ? >MET?A 1 29.64 13.90 49.42 32.38 15.68 48.21 31.01 14.79 48.82 2 0 1000.00 -999 ? >LYS^A 2 28.12 16.76 51.40 27.14 20.11 55.54 27.63 18.44 53.47 2 0 1000.00 -999 ? >GLN^A 3 26.98 21.62 47.77 25.55 21.81 46.19 26.27 21.72 46.98 2 0 1000.00 -999 ? >GLU^A 4 29.40 23.29 54.56 30.61 22.29 55.99 30.01 22.79 55.27 2 0 1000.00 -999 ? >PHE^A 5 26.02 27.96 51.92 23.97 28.39 50.09 25.00 28.17 51.00 3 0 1000.00 -999 ? >VAL^A 6 31.48 28.75 52.93 33.29 29.10 51.82 32.39 28.92 52.38 3 0 1000.00 -999 ? >ALA^A 7 30.94 31.16 55.83 30.87 30.78 57.31 30.90 30.97 56.57 2 0 1000.00 -999 ? >ALA^A 8 34.02 33.28 55.06 34.40 33.97 56.38 34.21 33.63 55.72 2 0 1000.00 -999 ? >ILE^A 9 36.92 34.01 51.29 37.44 32.73 50.78 37.18 33.37 51.03 3 0 1000.00 -999 ? >GLU^A 10 40.62 36.74 56.75 39.99 37.43 58.66 40.31 37.08 57.71 2 0 1000.00 -999 ? >ILE^A 11 43.84 37.65 52.46 44.56 37.74 51.22 44.20 37.69 51.84 3 0 1000.00 -999 ? >ASP.A 12 45.26 36.20 58.10 46.96 35.04 57.61 46.11 35.62 57.85 2 0 1000.00 -999 ? >GLY.A 13 47.71 39.74 58.21 47.85 39.00 57.92 47.78 39.37 58.07 1 0 1000.00 -999 ? >THR.A 14 50.47 37.35 57.18 51.13 35.37 57.72 50.80 36.36 57.45 2 0 1000.00 -999 ? >GLY.A 15 48.99 36.94 53.69 48.80 36.36 54.22 48.90 36.65 53.96 1 0 1000.00 -999 ? >ARG.A 16 49.35 31.43 56.83 48.69 30.99 59.79 49.02 31.21 58.31 2 0 1000.00 -999 ? >ILE^A 17 43.79 32.71 51.05 43.13 32.28 49.93 43.46 32.50 50.49 3 0 1000.00 -999 ? >HIS^A 18 42.57 31.94 57.12 44.36 32.03 58.22 43.47 31.99 57.67 3 0 1000.00 -999 ? >VAL^A 19 38.34 29.37 54.06 37.91 28.41 52.14 38.13 28.89 53.10 3 0 1000.00 -999 ? >THR^A 20 35.88 29.06 56.95 35.76 30.44 58.60 35.82 29.75 57.78 2 0 1000.00 -999 ? >PRO^A 21 35.29 24.85 56.85 33.95 26.63 56.58 34.62 25.74 56.72 3 0 1000.00 -999 ? >GLY.A 22 29.77 26.72 57.52 30.27 26.14 57.77 30.02 26.43 57.65 1 0 1000.00 -999 ? >GLU.A 23 27.93 22.72 58.18 25.89 22.17 57.92 26.91 22.45 58.05 2 0 1000.00 -999 ? >SER.A 24 32.30 21.03 59.11 31.32 19.77 57.30 31.81 20.40 58.20 2 0 1000.00 -999 ? >GLN.A 25 35.05 19.36 62.91 35.56 18.94 64.94 35.31 19.15 63.92 2 0 1000.00 -999 ? >PHE.A 26 37.85 19.91 56.97 35.57 20.08 55.38 36.71 19.99 56.17 3 0 1000.00 -999 ? >PRO.A 27 39.26 17.44 63.03 40.71 18.35 61.57 39.99 17.90 62.30 3 0 1000.00 -999 ? >TYR~A 28 42.97 13.52 60.96 43.60 12.01 63.22 43.28 12.76 62.09 3 0 1000.00 -999 ? >ILE~A 29 42.65 19.37 56.43 42.43 19.61 55.69 42.54 19.49 56.06 3 0 1000.00 -999 ? >TYR~A 30 47.76 17.32 59.23 47.66 15.39 61.23 47.71 16.35 60.23 3 0 1000.00 -999 ? >ARG~A 31 46.03 11.98 59.29 46.25 10.35 61.87 46.14 11.17 60.58 2 0 1000.00 -999 ? >GLU~A 32 43.31 15.36 52.87 42.72 13.37 52.45 43.02 14.37 52.66 2 0 1000.00 -999 ? >ALA~A 33 49.40 16.00 52.14 50.08 14.71 51.69 49.74 15.35 51.92 2 0 1000.00 -999 ? >MET?A 34 48.17 18.91 50.02 44.41 17.36 48.47 46.29 18.14 49.25 2 0 1000.00 -999 ? >GLU.A 35 51.80 21.79 50.48 53.02 21.20 52.11 52.41 21.50 51.30 2 0 1000.00 -999 ? >VAL.A 36 46.36 22.71 53.44 44.47 22.73 52.40 45.42 22.72 52.92 3 0 1000.00 -999 ? >SER^A 37 46.02 23.20 57.18 48.28 24.00 57.02 47.15 23.60 57.10 2 0 1000.00 -999 ? >TRP^A 38 41.10 22.12 62.30 37.97 23.75 60.55 39.54 22.94 61.43 3 0 1000.00 -999 ? >ASN^A 39 43.70 27.59 62.05 44.32 28.72 63.74 44.01 28.15 62.90 2 0 1000.00 -999 ? >GLU.A 40 40.01 23.53 66.97 38.36 22.95 65.75 39.18 23.24 66.36 2 0 1000.00 -999 ? >SER.A 41 40.94 28.43 67.01 42.79 29.95 66.60 41.87 29.19 66.81 2 0 1000.00 -999 ? >THR.A 42 39.58 30.16 63.91 41.34 31.01 62.99 40.46 30.58 63.45 2 0 1000.00 -999 ? >ARG.A 43 34.94 26.10 64.92 34.24 23.19 64.24 34.59 24.65 64.58 2 0 1000.00 -999 ? >SER^A 44 39.35 27.56 59.08 40.84 29.41 59.62 40.10 28.49 59.35 2 0 1000.00 -999 ? >LEU^A 45 40.62 25.11 55.13 39.56 23.22 55.04 40.09 24.17 55.08 3 0 1000.00 -999 ? >HIS^A 46 45.50 28.31 57.37 46.93 27.51 58.68 46.22 27.91 58.03 3 0 1000.00 -999 ? >SER.A 47 47.20 28.14 52.89 47.31 30.36 51.92 47.25 29.25 52.41 2 0 1000.00 -999 ? >PRO.A 48 51.28 26.85 52.38 50.23 28.49 53.49 50.75 27.67 52.93 3 0 1000.00 -999 ? >VAL.A 49 52.25 32.28 53.54 53.36 33.60 54.87 52.81 32.94 54.20 3 0 1000.00 -999 ? >PRO.A 50 51.39 35.38 50.76 52.27 33.34 50.60 51.83 34.36 50.68 3 0 1000.00 -999 ? >ARG.A 51 57.76 30.91 49.92 56.50 28.16 50.36 57.13 29.54 50.14 2 0 1000.00 -999 ? >GLU.A 52 57.41 37.11 44.79 58.59 38.76 44.19 58.00 37.93 44.49 2 0 1000.00 -999 ? >TRP.A 53 61.65 30.31 40.88 60.80 26.87 42.58 61.22 28.59 41.73 3 0 1000.00 -999 ? >SER~A 54 63.30 32.88 43.93 64.85 34.24 45.19 64.07 33.56 44.56 2 0 1000.00 -999 ? >TYR~A 55 66.33 30.10 40.51 64.95 28.81 38.47 65.64 29.46 39.49 3 0 1000.00 -999 ? >ALA~A 56 68.40 32.40 45.68 68.57 33.89 45.91 68.49 33.14 45.80 2 0 1000.00 -999 ? >GLN~A 57 64.17 33.42 48.61 62.09 33.92 48.60 63.13 33.67 48.61 2 0 1000.00 -999 ? >TRP~A 58 62.48 28.20 45.15 61.23 25.17 47.32 61.86 26.69 46.24 3 0 1000.00 -999 ? >LEU~A 59 70.37 28.36 46.41 72.54 28.35 46.49 71.45 28.36 46.45 3 0 1000.00 -999 ? >GLN~A 60 69.71 31.18 50.84 69.03 33.13 51.36 69.37 32.15 51.10 2 0 1000.00 -999 ? >GLN~A 61 63.92 25.29 50.91 62.80 25.83 52.64 63.36 25.56 51.78 2 0 1000.00 -999 ? >ILE~A 62 68.80 23.37 48.38 68.86 22.72 47.11 68.83 23.05 47.75 3 0 1000.00 -999 ? >PHE~A 63 73.17 25.71 50.86 75.08 25.87 48.83 74.12 25.79 49.85 3 0 1000.00 -999 ? >ALA~A 64 68.99 24.50 54.97 67.85 25.50 55.14 68.42 25.00 55.06 2 0 1000.00 -999 ? >ALA~A 65 67.52 21.04 54.37 66.79 20.60 53.11 67.15 20.82 53.74 2 0 1000.00 -999 ? >ALA~A 66 71.02 19.59 54.12 72.06 19.97 53.06 71.54 19.78 53.59 2 0 1000.00 -999 ? >SER~A 67 72.02 21.37 57.31 70.84 23.34 58.10 71.43 22.35 57.71 2 0 1000.00 -999 ? >GLU~A 68 67.01 20.98 58.99 66.89 21.61 61.00 66.95 21.30 60.00 2 0 1000.00 -999 ? >GLN~A 69 68.85 15.35 56.90 68.17 14.03 55.36 68.51 14.69 56.13 2 0 1000.00 -999 ? >GLY.A 70 74.17 17.50 59.53 74.02 17.62 58.77 74.10 17.56 59.15 1 0 1000.00 -999 ? >VAL.A 71 75.83 18.91 56.42 76.36 17.49 54.86 76.09 18.20 55.64 3 0 1000.00 -999 ? >LYS^A 72 76.80 22.55 55.89 77.90 27.70 56.56 77.35 25.12 56.23 2 0 1000.00 -999 ? >LEU^A 73 76.10 22.76 51.15 75.41 20.81 50.46 75.76 21.79 50.81 3 0 1000.00 -999 ? >VAL^A 74 79.59 25.59 50.70 81.11 25.43 52.26 80.35 25.51 51.48 3 0 1000.00 -999 ? >LEU.A 75 79.76 28.03 46.52 77.74 28.08 45.71 78.75 28.06 46.11 3 0 1000.00 -999 ? >GLY.A 76 83.98 26.43 45.95 83.46 26.68 45.36 83.72 26.56 45.66 1 0 1000.00 -999 ? >PRO.A 77 87.79 28.11 44.99 85.95 27.55 43.83 86.87 27.83 44.41 3 0 1000.00 -999 ? >ASN.A 78 86.60 23.12 42.07 88.68 23.52 42.32 87.64 23.32 42.20 2 0 1000.00 -999 ? >THR.A 79 82.05 24.59 41.76 80.65 25.44 43.17 81.35 25.01 42.46 2 0 1000.00 -999 ? >ARG^A 80 82.04 20.28 36.82 79.33 19.02 36.15 80.69 19.65 36.48 2 0 1000.00 -999 ? >TRP^A 81 79.66 27.66 38.78 77.03 29.16 41.28 78.34 28.41 40.03 3 0 1000.00 -999 ? >VAL^A 82 75.49 23.96 34.44 75.57 21.82 34.01 75.53 22.89 34.23 3 0 1000.00 -999 ? >ASN.A 83 71.85 25.10 32.30 70.24 25.87 31.13 71.04 25.48 31.71 2 0 1000.00 -999 ? >VAL.A 84 73.22 28.90 35.10 73.34 28.61 37.25 73.28 28.75 36.17 3 0 1000.00 -999 ? >PRO~A 85 71.01 31.94 33.06 73.13 31.72 33.75 72.07 31.83 33.40 3 0 1000.00 -999 ? >ASN~A 86 76.59 35.93 33.62 78.14 35.06 32.43 77.37 35.49 33.03 2 0 1000.00 -999 ? >GLU~A 87 72.26 39.04 37.39 70.41 39.96 36.94 71.34 39.50 37.16 2 0 1000.00 -999 ? >LEU~A 88 70.95 33.34 37.65 69.43 32.25 38.73 70.19 32.79 38.19 3 0 1000.00 -999 ? >ARG~A 89 78.42 31.68 38.53 81.36 30.87 38.50 79.89 31.27 38.51 2 0 1000.00 -999 ? >ALA~A 90 76.35 35.89 40.83 76.48 37.28 40.24 76.42 36.59 40.54 2 0 1000.00 -999 ? >GLU~A 91 70.79 37.04 43.24 69.03 37.70 42.29 69.91 37.37 42.77 2 0 1000.00 -999 ? >LEU~A 92 73.16 31.29 42.73 71.25 30.36 42.20 72.21 30.83 42.47 3 0 1000.00 -999 ? >THR~A 93 76.82 32.91 44.85 78.75 33.14 43.93 77.78 33.03 44.39 2 0 1000.00 -999 ? >HIS~A 94 75.23 38.09 47.90 74.83 39.37 49.51 75.03 38.73 48.71 3 0 1000.00 -999 ? >ALA~A 95 72.78 33.88 48.49 71.64 33.36 47.64 72.21 33.62 48.06 2 0 1000.00 -999 ? >ALA~A 96 75.05 31.01 49.52 75.79 30.11 48.54 75.42 30.56 49.03 2 0 1000.00 -999 ? >ALA~A 97 77.32 33.42 51.39 78.20 34.44 50.69 77.76 33.93 51.04 2 0 1000.00 -999 ? >ALA~A 98 74.67 35.43 53.22 73.82 36.52 52.58 74.24 35.98 52.90 2 0 1000.00 -999 ? >GLN.B -1 24.50 23.84 64.82 25.48 23.80 66.71 24.99 23.82 65.77 2 0 1000.00 -999 ? >GLY.B 0 21.23 20.29 62.23 21.97 20.09 62.51 21.60 20.19 62.37 1 0 1000.00 -999 ? >MET?B 1 20.67 17.20 64.38 22.92 15.41 66.34 21.79 16.31 65.36 2 0 1000.00 -999 ? >LYS^B 2 18.24 14.55 63.14 18.04 11.42 57.62 18.14 12.98 60.38 2 0 1000.00 -999 ? >GLN^B 3 16.42 10.22 67.16 15.37 10.60 68.97 15.90 10.41 68.07 2 0 1000.00 -999 ? >GLU^B 4 18.92 7.13 61.34 20.07 7.68 59.66 19.50 7.40 60.50 2 0 1000.00 -999 ? >PHE^B 5 14.92 4.13 65.21 13.04 4.94 67.11 13.98 4.53 66.16 3 0 1000.00 -999 ? >VAL^B 6 20.06 1.87 64.24 21.79 1.57 65.51 20.92 1.72 64.88 3 0 1000.00 -999 ? >ALA^B 7 19.16 -1.01 61.95 19.32 -1.03 60.42 19.24 -1.02 61.18 2 0 1000.00 -999 ? >ALA^B 8 21.72 -3.43 63.48 21.92 -4.45 62.34 21.82 -3.94 62.91 2 0 1000.00 -999 ? >ILE^B 9 24.46 -3.87 67.39 24.95 -2.52 67.78 24.70 -3.19 67.58 3 0 1000.00 -999 ? >GLU^B 10 28.20 -8.11 63.28 28.31 -8.46 61.20 28.26 -8.28 62.24 2 0 1000.00 -999 ? >ILE^B 11 30.67 -8.51 67.92 31.17 -8.35 69.27 30.92 -8.43 68.59 3 0 1000.00 -999 ? >ASP.B 12 32.96 -8.55 62.34 34.74 -7.46 62.77 33.85 -8.01 62.56 2 0 1000.00 -999 ? >GLY.B 13 34.99 -12.20 63.53 35.15 -11.41 63.66 35.07 -11.80 63.60 1 0 1000.00 -999 ? >THR.B 14 37.89 -9.87 64.33 38.30 -8.66 62.58 38.10 -9.27 63.45 2 0 1000.00 -999 ? >GLY.B 15 36.09 -8.33 67.32 36.04 -7.93 66.64 36.07 -8.13 66.98 1 0 1000.00 -999 ? >ARG.B 16 36.65 -4.13 62.40 38.75 -5.44 60.62 37.70 -4.79 61.51 2 0 1000.00 -999 ? >ILE^B 17 31.28 -3.10 68.20 30.65 -2.25 69.09 30.96 -2.68 68.64 3 0 1000.00 -999 ? >HIS^B 18 30.75 -3.75 61.89 32.57 -4.28 61.00 31.66 -4.01 61.45 3 0 1000.00 -999 ? >VAL^B 19 26.70 -0.08 63.93 26.35 1.37 65.51 26.52 0.64 64.72 3 0 1000.00 -999 ? >THR^B 20 24.44 -0.03 60.88 24.17 -1.63 59.48 24.30 -0.83 60.18 2 0 1000.00 -999 ? >PRO^B 21 24.67 4.18 60.14 23.00 2.72 60.50 23.83 3.45 60.32 3 0 1000.00 -999 ? >GLY.B 22 18.89 2.94 59.31 19.49 3.37 58.97 19.19 3.16 59.14 1 0 1000.00 -999 ? >GLU.B 23 18.05 7.45 56.97 16.12 8.34 57.10 17.09 7.90 57.03 2 0 1000.00 -999 ? >SER.B 24 22.34 7.58 56.70 21.58 9.56 57.87 21.96 8.57 57.28 2 0 1000.00 -999 ? >GLN.B 25 24.78 5.87 53.17 25.21 5.20 51.21 24.99 5.54 52.19 2 0 1000.00 -999 ? >PHE.B 26 27.82 8.49 59.02 25.47 9.19 60.37 26.65 8.84 59.70 3 0 1000.00 -999 ? >PRO.B 27 29.87 7.69 52.60 31.10 7.62 54.49 30.48 7.66 53.55 3 0 1000.00 -999 ? >TYR~B 28 33.65 11.52 53.20 33.87 11.22 50.44 33.76 11.37 51.82 3 0 1000.00 -999 ? >ILE~B 29 32.75 8.55 59.87 32.43 8.59 60.63 32.59 8.57 60.25 3 0 1000.00 -999 ? >TYR~B 30 38.48 9.48 57.01 39.07 10.90 54.68 38.77 10.19 55.84 3 0 1000.00 -999 ? >ARG~B 31 35.22 15.83 57.38 32.23 15.88 56.75 33.72 15.86 57.07 2 0 1000.00 -999 ? >GLU~B 32 33.62 13.29 62.25 33.47 15.37 61.96 33.55 14.33 62.10 2 0 1000.00 -999 ? >ALA~B 33 39.42 12.05 63.59 40.31 13.28 63.74 39.87 12.66 63.66 2 0 1000.00 -999 ? >MET?B 34 37.68 9.98 66.25 34.16 12.34 66.95 35.92 11.16 66.60 2 0 1000.00 -999 ? >GLU.B 35 40.44 4.69 66.35 41.96 4.22 67.75 41.20 4.46 67.05 2 0 1000.00 -999 ? >VAL.B 36 35.68 5.52 64.01 33.67 5.90 64.78 34.67 5.71 64.39 3 0 1000.00 -999 ? >SER^B 37 35.57 4.01 60.52 37.78 3.03 60.74 36.68 3.52 60.63 2 0 1000.00 -999 ? >TRP^B 38 31.17 4.19 54.87 27.72 3.89 56.73 29.45 4.04 55.80 3 0 1000.00 -999 ? >ASN^B 39 32.50 -1.13 56.55 33.04 -2.69 55.22 32.77 -1.91 55.89 2 0 1000.00 -999 ? >GLU.B 40 30.08 1.44 50.21 29.77 -0.35 49.11 29.93 0.55 49.66 2 0 1000.00 -999 ? >SER.B 41 29.86 -2.86 51.87 31.48 -4.36 52.91 30.67 -3.61 52.39 2 0 1000.00 -999 ? >THR.B 42 27.83 -3.34 55.07 29.08 -4.61 56.29 28.45 -3.97 55.68 2 0 1000.00 -999 ? >ARG.B 43 24.15 1.22 53.04 22.01 3.25 53.90 23.08 2.23 53.47 2 0 1000.00 -999 ? >SER^B 44 28.30 0.30 59.09 29.60 -1.75 59.05 28.95 -0.72 59.07 2 0 1000.00 -999 ? >LEU^B 45 29.65 3.68 62.28 28.97 5.68 61.79 29.31 4.68 62.03 3 0 1000.00 -999 ? >HIS^B 46 34.06 -0.65 61.47 35.71 -0.55 60.18 34.89 -0.60 60.83 3 0 1000.00 -999 ? >SER.B 47 35.44 0.39 65.97 35.14 -1.71 67.14 35.29 -0.66 66.55 2 0 1000.00 -999 ? >PRO.B 48 39.60 1.30 66.70 38.45 -0.24 65.52 39.02 0.53 66.11 3 0 1000.00 -999 ? >VAL.B 49 40.19 -4.13 65.83 41.39 -5.56 64.71 40.79 -4.84 65.27 3 0 1000.00 -999 ? >PRO.B 50 37.75 -4.78 69.26 39.94 -4.45 68.91 38.85 -4.62 69.09 3 0 1000.00 -999 ? >ARG.B 51 45.66 -3.74 67.92 46.33 -4.36 65.00 46.00 -4.05 66.46 2 0 1000.00 -999 ? >GLU.B 52 47.38 -5.52 75.62 48.23 -7.24 76.51 47.80 -6.38 76.07 2 0 1000.00 -999 ? >TRP.B 53 49.21 1.03 76.11 48.83 3.57 73.14 49.02 2.30 74.63 3 0 1000.00 -999 ? >SER~B 54 51.30 -2.25 74.55 53.10 -3.76 73.88 52.20 -3.00 74.22 2 0 1000.00 -999 ? >TYR~B 55 53.65 1.87 77.05 51.96 3.79 78.15 52.80 2.83 77.60 3 0 1000.00 -999 ? >ALA~B 56 56.43 -2.23 73.59 56.61 -3.68 74.06 56.52 -2.96 73.82 2 0 1000.00 -999 ? >GLN~B 57 52.91 -4.62 70.61 50.96 -5.48 70.42 51.94 -5.05 70.51 2 0 1000.00 -999 ? >TRP~B 58 50.89 1.44 71.35 49.99 3.48 68.12 50.44 2.46 69.73 3 0 1000.00 -999 ? >LEU~B 59 58.82 1.26 71.71 61.03 1.28 71.83 59.92 1.27 71.77 3 0 1000.00 -999 ? >GLN~B 60 58.78 -3.10 68.80 58.33 -5.19 68.77 58.56 -4.14 68.78 2 0 1000.00 -999 ? >GLN~B 61 53.57 2.04 64.95 52.78 0.83 63.37 53.17 1.43 64.16 2 0 1000.00 -999 ? >ILE~B 62 57.81 5.03 67.60 57.58 6.08 68.52 57.69 5.55 68.06 3 0 1000.00 -999 ? >PHE~B 63 62.49 1.96 67.29 64.02 2.72 69.51 63.26 2.34 68.40 3 0 1000.00 -999 ? >ALA~B 64 59.50 1.19 62.21 58.40 0.13 62.15 58.95 0.66 62.18 2 0 1000.00 -999 ? >ALA~B 65 58.10 4.55 61.12 57.08 5.40 61.90 57.59 4.97 61.51 2 0 1000.00 -999 ? >ALA~B 66 61.42 6.34 61.64 62.17 6.46 62.97 61.80 6.40 62.30 2 0 1000.00 -999 ? >SER~B 67 63.04 3.50 59.73 63.66 1.22 59.18 63.35 2.36 59.45 2 0 1000.00 -999 ? >GLU~B 68 58.43 2.82 56.97 58.76 1.60 55.28 58.59 2.21 56.13 2 0 1000.00 -999 ? >GLN~B 69 59.83 8.66 57.37 58.81 10.53 57.40 59.32 9.59 57.39 2 0 1000.00 -999 ? >GLY.B 70 65.72 6.52 56.64 65.40 6.51 57.33 65.56 6.52 56.99 1 0 1000.00 -999 ? >VAL^B 71 66.58 6.38 60.35 66.78 8.21 61.50 66.68 7.30 60.92 3 0 1000.00 -999 ? >LYS^B 72 67.48 3.29 62.35 68.91 -1.72 64.87 68.20 0.79 63.61 2 0 1000.00 -999 ? >LEU^B 73 65.61 4.93 66.46 64.96 6.97 66.25 65.28 5.95 66.35 3 0 1000.00 -999 ? >VAL^B 74 68.89 2.55 68.66 70.71 2.16 67.52 69.80 2.35 68.09 3 0 1000.00 -999 ? >LEU.B 75 68.15 1.84 73.40 66.03 2.09 73.91 67.09 1.96 73.66 3 0 1000.00 -999 ? >GLY.B 76 72.09 3.88 74.16 71.50 3.84 74.72 71.80 3.86 74.44 1 0 1000.00 -999 ? >PRO.B 77 75.80 3.43 76.15 73.74 4.04 76.80 74.77 3.74 76.47 3 0 1000.00 -999 ? >ASN.B 78 73.93 8.79 77.18 75.89 8.57 78.01 74.91 8.68 77.60 2 0 1000.00 -999 ? >THR.B 79 69.34 7.49 76.65 68.23 6.23 75.31 68.79 6.86 75.98 2 0 1000.00 -999 ? >ARG^B 80 67.74 13.15 79.21 67.75 14.19 76.31 67.75 13.67 77.76 2 0 1000.00 -999 ? >TRP^B 81 66.53 4.99 80.29 64.25 2.74 78.01 65.39 3.87 79.15 3 0 1000.00 -999 ? >VAL^B 82 61.58 9.91 81.81 61.88 12.00 81.25 61.73 10.96 81.53 3 0 1000.00 -999 ? >ASN.B 83 57.40 9.69 83.56 55.50 8.95 84.23 56.45 9.32 83.90 2 0 1000.00 -999 ? >VAL.B 84 59.20 5.18 82.79 59.76 4.57 80.78 59.48 4.87 81.79 3 0 1000.00 -999 ? >PRO~B 85 56.53 2.75 85.04 58.76 2.99 84.99 57.65 2.87 85.02 3 0 1000.00 -999 ? >ASN~B 86 62.18 -0.41 87.44 63.43 0.97 88.48 62.80 0.28 87.96 2 0 1000.00 -999 ? >GLU~B 87 58.47 -3.38 86.93 58.31 -1.41 87.69 58.39 -2.39 87.31 2 0 1000.00 -999 ? >LEU~B 88 57.93 0.04 81.64 56.44 0.23 80.10 57.19 0.13 80.87 3 0 1000.00 -999 ? >ARG~B 89 65.60 2.00 82.11 65.90 1.01 85.00 65.75 1.50 83.55 2 0 1000.00 -999 ? >ALA~B 90 63.63 -3.52 80.63 63.60 -4.57 81.74 63.61 -4.04 81.18 2 0 1000.00 -999 ? >GLU~B 91 58.31 -5.04 77.79 56.32 -5.10 78.50 57.31 -5.07 78.14 2 0 1000.00 -999 ? >LEU~B 92 60.80 -0.04 76.53 58.83 0.87 76.32 59.81 0.42 76.43 3 0 1000.00 -999 ? >THR~B 93 64.77 -2.12 75.93 66.48 -1.79 77.22 65.62 -1.95 76.57 2 0 1000.00 -999 ? >HIS~B 94 64.46 -7.31 76.52 65.62 -8.00 78.12 65.04 -7.65 77.32 3 0 1000.00 -999 ? >ALA~B 95 61.55 -4.36 72.17 60.26 -3.61 72.52 60.91 -3.98 72.34 2 0 1000.00 -999 ? >ALA~B 96 64.09 -1.91 70.78 64.83 -0.85 71.57 64.46 -1.38 71.17 2 0 1000.00 -999 ? >ALA~B 97 66.47 -4.84 70.33 66.93 -5.75 71.46 66.70 -5.29 70.89 2 0 1000.00 -999 ? >ALA~B 98 64.19 -7.32 68.57 62.99 -8.01 69.21 63.59 -7.66 68.89 2 0 1000.00 -999 ? >GLY.C 0 77.21 18.46 65.11 76.86 19.05 64.60 77.03 18.75 64.85 1 0 1000.00 -999 ? >MET?C 1 77.89 19.67 61.61 76.06 20.81 59.02 76.97 20.24 60.32 2 0 1000.00 -999 ? >LYS.C 2 80.37 19.02 58.96 81.17 15.20 54.79 80.77 17.11 56.88 2 0 1000.00 -999 ? >GLN^C 3 82.41 23.46 55.39 83.17 25.25 56.18 82.79 24.36 55.78 2 0 1000.00 -999 ? >GLU^C 4 80.39 18.11 51.29 79.18 16.41 51.47 79.79 17.26 51.38 2 0 1000.00 -999 ? >PHE^C 5 84.28 22.68 49.06 86.01 24.54 50.21 85.15 23.61 49.64 3 0 1000.00 -999 ? >VAL^C 6 79.26 21.67 46.46 77.40 22.77 46.24 78.33 22.22 46.35 3 0 1000.00 -999 ? >ALA^C 7 80.37 19.88 43.30 80.33 18.38 43.07 80.35 19.13 43.18 2 0 1000.00 -999 ? >ALA^C 8 77.75 21.43 41.02 77.58 20.38 39.92 77.67 20.90 40.47 2 0 1000.00 -999 ? >ILE^C 9 74.93 25.29 41.10 74.11 25.35 42.33 74.52 25.32 41.71 3 0 1000.00 -999 ? >GLU^C 10 71.96 21.50 35.93 72.52 19.65 35.04 72.24 20.57 35.49 2 0 1000.00 -999 ? >ILE^C 11 68.80 25.82 36.13 68.16 27.05 36.42 68.48 26.43 36.27 3 0 1000.00 -999 ? >ASP.C 12 66.95 20.21 35.27 65.05 20.43 36.18 66.00 20.32 35.73 2 0 1000.00 -999 ? >GLY.C 13 65.20 21.73 31.60 64.93 21.72 32.37 65.06 21.72 31.98 1 0 1000.00 -999 ? >THR.C 14 62.06 22.08 33.74 61.63 20.09 34.51 61.84 21.08 34.12 2 0 1000.00 -999 ? >GLY.C 15 63.61 24.92 35.72 63.66 24.20 36.05 63.64 24.56 35.89 1 0 1000.00 -999 ? >ARG.C 16 62.39 19.81 39.44 63.11 16.95 38.63 62.75 18.38 39.03 2 0 1000.00 -999 ? >ILE^C 17 67.90 25.36 41.41 68.39 26.17 42.37 68.15 25.77 41.89 3 0 1000.00 -999 ? >HIS^C 18 69.08 19.40 39.97 67.35 18.57 39.13 68.22 18.99 39.55 3 0 1000.00 -999 ? >VAL^C 19 72.75 21.23 44.13 72.91 22.70 45.74 72.83 21.97 44.94 3 0 1000.00 -999 ? >THR^C 20 75.12 18.28 43.85 75.62 17.16 42.08 75.37 17.72 42.97 2 0 1000.00 -999 ? >PRO^C 21 74.90 16.58 47.76 76.50 17.63 46.58 75.70 17.10 47.17 3 0 1000.00 -999 ? >GLY.C 22 80.69 17.03 47.14 80.08 16.58 47.36 80.39 16.80 47.25 1 0 1000.00 -999 ? >GLU.C 23 82.01 14.31 50.48 83.25 13.47 51.96 82.63 13.89 51.22 2 0 1000.00 -999 ? >SER.C 24 77.19 13.18 50.82 77.91 14.45 52.69 77.55 13.81 51.76 2 0 1000.00 -999 ? >GLN.C 25 73.92 9.19 50.37 73.60 7.16 49.81 73.76 8.18 50.09 2 0 1000.00 -999 ? >PHE.C 26 71.44 14.85 51.66 73.63 16.28 52.59 72.54 15.56 52.12 3 0 1000.00 -999 ? >PRO.C 27 69.89 8.36 50.33 68.64 10.21 50.09 69.26 9.29 50.21 3 0 1000.00 -999 ? >TYR~C 28 65.81 8.50 53.71 65.84 5.75 53.31 65.82 7.12 53.51 3 0 1000.00 -999 ? >ILE~C 29 66.61 15.45 51.40 66.78 16.23 51.56 66.69 15.84 51.48 3 0 1000.00 -999 ? >TYR~C 30 61.13 12.15 51.67 60.90 9.57 52.73 61.02 10.86 52.20 3 0 1000.00 -999 ? >ARG~C 31 63.99 12.16 58.11 66.97 11.45 58.13 65.48 11.80 58.12 2 0 1000.00 -999 ? >GLU~C 32 65.09 17.19 56.16 65.39 16.68 58.20 65.24 16.93 57.18 2 0 1000.00 -999 ? >ALA~C 33 59.29 18.59 54.91 58.29 18.56 56.07 58.79 18.57 55.49 2 0 1000.00 -999 ? >MET?C 34 60.99 21.54 53.23 64.32 22.25 55.91 62.66 21.90 54.57 2 0 1000.00 -999 ? >GLU.C 35 57.66 21.44 48.91 56.81 22.63 47.38 57.24 22.03 48.14 2 0 1000.00 -999 ? >VAL.C 36 63.53 19.64 48.89 65.40 20.58 49.53 64.47 20.11 49.21 3 0 1000.00 -999 ? >SER^C 37 63.93 16.41 46.92 61.73 16.76 46.03 62.83 16.59 46.48 2 0 1000.00 -999 ? >TRP^C 38 68.53 10.90 46.55 71.92 12.90 46.61 70.23 11.90 46.58 3 0 1000.00 -999 ? >ASN^C 39 67.36 13.76 41.39 67.24 12.74 39.53 67.30 13.25 40.46 2 0 1000.00 -999 ? >GLU~C 40 70.14 7.21 43.10 71.49 7.63 44.69 70.81 7.42 43.89 2 0 1000.00 -999 ? >SER~C 41 70.49 9.45 38.96 68.78 10.58 37.66 69.63 10.02 38.31 2 0 1000.00 -999 ? >THR~C 42 72.21 12.82 39.36 70.76 14.10 38.42 71.49 13.46 38.89 2 0 1000.00 -999 ? >ARG.C 43 75.71 9.95 43.89 76.02 9.03 46.84 75.86 9.49 45.36 2 0 1000.00 -999 ? >SER^C 44 71.49 16.04 43.56 70.28 16.32 41.47 70.89 16.18 42.52 2 0 1000.00 -999 ? >LEU^C 45 69.73 18.64 47.24 70.33 17.94 49.21 70.03 18.29 48.23 3 0 1000.00 -999 ? >HIS^C 46 65.46 18.16 42.62 63.83 16.84 42.51 64.64 17.50 42.57 3 0 1000.00 -999 ? >SER.C 47 63.81 22.28 44.15 64.02 23.91 42.37 63.92 23.10 43.26 2 0 1000.00 -999 ? >PRO.C 48 59.56 22.42 44.94 60.89 21.88 43.19 60.22 22.15 44.07 3 0 1000.00 -999 ? >VAL.C 49 59.54 23.13 39.30 58.57 22.41 37.49 59.05 22.77 38.40 3 0 1000.00 -999 ? >PRO.C 50 61.22 27.00 38.26 59.46 26.24 39.41 60.34 26.62 38.83 3 0 1000.00 -999 ? >ARG.C 51 53.45 25.36 42.63 52.69 23.19 40.59 53.07 24.27 41.61 2 0 1000.00 -999 ? >GLU.C 52 54.18 32.21 39.26 53.33 33.87 38.24 53.75 33.04 38.75 2 0 1000.00 -999 ? >TRP.C 53 50.24 27.58 41.92 48.71 24.68 44.08 49.47 26.13 43.00 3 0 1000.00 -999 ? >SER~C 54 47.89 32.77 43.00 46.18 32.08 41.43 47.03 32.43 42.21 2 0 1000.00 -999 ? >TYR~C 55 45.54 35.04 47.22 47.18 36.26 49.10 46.36 35.65 48.16 3 0 1000.00 -999 ? >ALA~C 56 42.84 31.61 43.07 42.69 32.08 41.63 42.76 31.85 42.35 2 0 1000.00 -999 ? >GLN~C 57 46.18 28.42 40.64 48.06 28.71 39.68 47.12 28.57 40.16 2 0 1000.00 -999 ? >TRP~C 58 48.56 29.30 47.15 49.13 25.89 49.04 48.84 27.59 48.10 3 0 1000.00 -999 ? >LEU~C 59 40.60 29.69 46.42 38.41 29.85 46.23 39.50 29.77 46.33 3 0 1000.00 -999 ? >GLN~C 60 40.34 26.40 42.22 41.00 26.68 40.22 40.67 26.54 41.22 2 0 1000.00 -999 ? >GLN~C 61 45.79 23.01 47.51 46.61 21.41 46.35 46.20 22.21 46.93 2 0 1000.00 -999 ? >ILE~C 62 41.52 25.64 50.43 41.65 26.58 51.43 41.58 26.11 50.93 3 0 1000.00 -999 ? >PHE~C 63 36.92 25.19 47.29 35.35 27.39 47.99 36.13 26.29 47.64 3 0 1000.00 -999 ? >ALA~C 64 39.99 20.17 46.62 41.13 20.14 45.61 40.56 20.15 46.11 2 0 1000.00 -999 ? >ALA~C 65 41.32 19.09 50.02 42.36 19.81 50.87 41.84 19.45 50.44 2 0 1000.00 -999 ? >ALA~C 66 37.94 19.53 51.72 37.16 20.83 51.88 37.55 20.18 51.80 2 0 1000.00 -999 ? >SER~C 67 36.37 17.59 48.86 36.17 16.89 46.54 36.27 17.24 47.70 2 0 1000.00 -999 ? >GLU~C 68 41.03 15.04 48.29 40.77 13.38 47.03 40.90 14.21 47.66 2 0 1000.00 -999 ? >GLN~C 69 39.53 15.16 54.11 40.49 15.33 56.01 40.01 15.25 55.06 2 0 1000.00 -999 ? >GLY.C 70 33.71 14.55 51.77 33.99 15.26 51.83 33.85 14.91 51.80 1 0 1000.00 -999 ? >VAL^C 71 32.67 18.21 51.73 32.45 19.27 53.64 32.56 18.74 52.69 3 0 1000.00 -999 ? >LYS^C 72 31.97 20.22 48.58 30.87 22.44 44.08 31.42 21.33 46.33 2 0 1000.00 -999 ? >LEU^C 73 33.58 24.47 50.19 34.31 24.14 52.23 33.94 24.30 51.21 3 0 1000.00 -999 ? >VAL^C 74 30.24 26.44 47.72 28.48 25.21 47.34 29.36 25.83 47.53 3 0 1000.00 -999 ? >LEU.C 75 30.70 31.18 47.03 32.81 31.59 46.87 31.75 31.38 46.95 3 0 1000.00 -999 ? >GLY.C 76 26.73 31.75 49.12 27.37 32.29 49.01 27.05 32.02 49.07 1 0 1000.00 -999 ? >PRO.C 77 23.09 34.08 48.93 25.31 34.50 48.81 24.20 34.29 48.87 3 0 1000.00 -999 ? >ASN.C 78 25.05 34.90 53.56 23.01 35.42 53.26 24.03 35.16 53.40 2 0 1000.00 -999 ? >THR.C 79 29.63 34.36 52.45 30.80 32.97 51.27 30.22 33.66 51.86 2 0 1000.00 -999 ? >ARG^C 80 32.32 39.22 57.21 30.93 37.41 59.24 31.63 38.32 58.22 2 0 1000.00 -999 ? >TRP^C 81 32.73 37.70 49.71 35.28 35.54 47.65 34.01 36.62 48.68 3 0 1000.00 -999 ? >VAL^C 82 37.44 39.84 54.61 37.24 39.41 56.76 37.34 39.63 55.69 3 0 1000.00 -999 ? >ASN.C 83 41.56 41.42 54.44 43.46 42.36 54.12 42.51 41.89 54.28 2 0 1000.00 -999 ? >VAL.C 84 40.05 40.61 49.78 39.26 38.61 49.29 39.66 39.61 49.53 3 0 1000.00 -999 ? >PRO~C 85 42.81 43.05 47.44 40.58 42.78 47.61 41.69 42.92 47.52 3 0 1000.00 -999 ? >ASN~C 86 36.80 44.99 44.36 35.40 45.72 45.79 36.10 45.35 45.07 2 0 1000.00 -999 ? >GLU~C 87 41.91 43.47 42.18 41.84 45.25 43.37 41.87 44.36 42.77 2 0 1000.00 -999 ? >LEU~C 88 41.62 39.49 44.70 43.00 37.87 45.17 42.31 38.68 44.93 3 0 1000.00 -999 ? >ARG~C 89 34.03 39.71 46.87 31.18 40.34 47.77 32.60 40.02 47.32 2 0 1000.00 -999 ? >ALA~C 90 35.88 38.42 41.36 36.01 39.56 40.35 35.95 38.99 40.86 2 0 1000.00 -999 ? >GLU~C 91 41.21 35.63 39.82 43.19 36.36 39.84 42.20 36.00 39.83 2 0 1000.00 -999 ? >LEU~C 92 38.53 34.44 44.91 40.50 34.49 45.81 39.52 34.46 45.36 3 0 1000.00 -999 ? >THR~C 93 34.58 33.70 42.99 32.87 34.91 43.38 33.72 34.30 43.19 2 0 1000.00 -999 ? >HIS~C 94 35.58 32.94 36.99 35.10 32.21 35.08 35.34 32.57 36.04 3 0 1000.00 -999 ? >ALA~C 95 37.80 30.11 40.91 38.99 30.50 41.76 38.40 30.31 41.34 2 0 1000.00 -999 ? >ALA~C 96 35.36 28.56 43.38 34.63 29.31 44.49 35.00 28.93 43.94 2 0 1000.00 -999 ? >ALA~C 97 33.00 27.74 40.52 32.10 28.81 39.91 32.55 28.27 40.21 2 0 1000.00 -999 ? >ALA~C 98 35.35 26.74 37.69 36.56 27.55 37.22 35.96 27.14 37.45 2 0 1000.00 -999 ? >GLN.D -1 70.26 0.48 49.31 69.73 0.73 47.27 69.99 0.60 48.29 2 0 1000.00 -999 ? >GLY.D 0 71.73 5.13 52.91 71.34 4.53 53.28 71.53 4.83 53.10 1 0 1000.00 -999 ? >MET?D 1 70.04 4.13 56.17 66.80 2.84 57.62 68.42 3.49 56.90 2 0 1000.00 -999 ? >LYS^D 2 71.60 6.06 59.06 72.37 10.84 61.81 71.98 8.45 60.43 2 0 1000.00 -999 ? >GLN^D 3 72.50 2.21 62.99 73.97 0.97 63.90 73.23 1.59 63.44 2 0 1000.00 -999 ? >GLU^D 4 69.82 9.28 65.57 68.72 10.71 64.47 69.27 9.99 65.02 2 0 1000.00 -999 ? >PHE^D 5 73.08 6.63 70.44 75.13 4.79 70.93 74.10 5.71 70.68 3 0 1000.00 -999 ? >VAL^D 6 67.65 7.72 71.06 65.78 6.63 71.34 66.71 7.18 71.20 3 0 1000.00 -999 ? >ALA^D 7 68.19 10.63 73.45 68.21 12.10 73.06 68.20 11.37 73.26 2 0 1000.00 -999 ? >ALA^D 8 65.04 10.00 75.50 64.63 11.40 75.99 64.84 10.70 75.74 2 0 1000.00 -999 ? >ILE^D 9 62.14 6.25 76.38 61.71 5.58 75.14 61.92 5.92 75.76 3 0 1000.00 -999 ? >GLU^D 10 58.04 11.56 78.75 58.12 13.65 78.96 58.08 12.61 78.86 2 0 1000.00 -999 ? >ILE^D 11 55.30 7.32 79.88 54.55 5.99 79.90 54.92 6.66 79.89 3 0 1000.00 -999 ? >ASP.D 12 53.55 12.81 78.14 51.91 12.19 76.95 52.73 12.50 77.55 2 0 1000.00 -999 ? >GLY.D 13 51.04 12.89 81.68 50.95 12.53 80.95 51.00 12.71 81.31 1 0 1000.00 -999 ? >THR.D 14 48.37 11.63 79.28 48.18 13.18 77.79 48.28 12.40 78.53 2 0 1000.00 -999 ? >GLY.D 15 50.25 8.35 78.97 50.32 8.90 78.39 50.28 8.62 78.68 1 0 1000.00 -999 ? >ARG.D 16 49.81 11.64 73.38 50.73 14.53 72.99 50.27 13.08 73.19 2 0 1000.00 -999 ? >ILE^D 17 55.29 5.82 74.73 55.93 4.70 74.31 55.61 5.26 74.52 3 0 1000.00 -999 ? >HIS^D 18 56.46 11.92 73.82 54.66 12.99 73.94 55.56 12.45 73.88 3 0 1000.00 -999 ? >VAL^D 19 60.79 8.82 71.51 61.22 6.91 70.57 61.00 7.87 71.04 3 0 1000.00 -999 ? >THR^D 20 63.22 11.76 71.20 63.39 13.46 72.52 63.30 12.61 71.86 2 0 1000.00 -999 ? >PRO^D 21 63.86 11.72 66.93 65.15 11.40 68.75 64.50 11.56 67.84 3 0 1000.00 -999 ? >GLY.D 22 69.35 12.13 68.96 68.83 12.40 68.37 69.09 12.27 68.66 1 0 1000.00 -999 ? >GLU.D 23 71.45 12.67 65.22 73.54 12.50 64.85 72.50 12.58 65.03 2 0 1000.00 -999 ? >SER.D 24 66.83 13.88 63.29 67.97 12.17 61.99 67.40 13.03 62.64 2 0 1000.00 -999 ? >GLN.D 25 63.55 17.49 61.47 63.09 19.56 61.25 63.32 18.53 61.36 2 0 1000.00 -999 ? >PHE.D 26 61.36 11.51 62.04 63.70 10.02 62.30 62.53 10.77 62.17 3 0 1000.00 -999 ? >PRO.D 27 59.60 17.41 59.27 58.38 16.09 60.61 58.99 16.75 59.94 3 0 1000.00 -999 ? >TYR~D 28 56.35 15.54 55.59 55.64 17.80 54.10 56.00 16.67 54.85 3 0 1000.00 -999 ? >ILE~D 29 56.56 10.89 61.36 56.82 10.15 61.60 56.69 10.52 61.48 3 0 1000.00 -999 ? >TYR~D 30 51.44 13.43 58.70 51.59 15.33 56.66 51.51 14.38 57.68 3 0 1000.00 -999 ? >ARG~D 31 53.68 13.53 53.67 53.43 16.28 52.32 53.55 14.90 53.00 2 0 1000.00 -999 ? >GLU~D 32 56.23 7.09 57.44 56.76 6.74 55.42 56.50 6.91 56.43 2 0 1000.00 -999 ? >ALA~D 33 50.16 6.35 57.85 49.44 5.93 56.57 49.80 6.14 57.21 2 0 1000.00 -999 ? >MET?D 34 51.27 4.29 60.87 55.08 2.70 59.50 53.17 3.49 60.18 2 0 1000.00 -999 ? >GLU.D 35 47.28 5.28 63.64 46.29 7.14 63.50 46.79 6.21 63.57 2 0 1000.00 -999 ? >VAL.D 36 52.88 7.84 64.68 54.80 6.85 64.90 53.84 7.35 64.79 3 0 1000.00 -999 ? >SER^D 37 53.08 11.60 65.21 50.70 11.57 65.72 51.89 11.59 65.47 2 0 1000.00 -999 ? >TRP^D 38 57.83 16.87 64.18 60.95 15.16 65.84 59.39 16.02 65.01 3 0 1000.00 -999 ? >ASN^D 39 55.46 16.50 69.82 54.84 18.21 70.95 55.15 17.35 70.39 2 0 1000.00 -999 ? >GLU.D 40 58.49 21.99 66.08 60.20 21.00 65.32 59.34 21.50 65.70 2 0 1000.00 -999 ? >SER.D 41 58.22 21.54 70.71 56.46 21.21 72.35 57.34 21.37 71.53 2 0 1000.00 -999 ? >THR.D 42 59.47 18.38 72.46 57.73 17.44 73.37 58.60 17.91 72.91 2 0 1000.00 -999 ? >ARG.D 43 63.31 18.58 67.30 65.79 16.78 67.44 64.55 17.68 67.37 2 0 1000.00 -999 ? >SER^D 44 59.54 13.71 69.68 58.01 14.25 71.48 58.77 13.98 70.58 2 0 1000.00 -999 ? >LEU^D 45 58.64 9.70 67.11 59.57 9.58 65.14 59.11 9.64 66.13 3 0 1000.00 -999 ? >HIS^D 46 53.67 11.87 70.21 52.24 13.15 69.37 52.96 12.51 69.79 3 0 1000.00 -999 ? >SER.D 47 51.99 7.38 70.18 51.81 6.61 72.48 51.90 7.00 71.33 2 0 1000.00 -999 ? >PRO.D 48 47.89 6.83 68.88 48.97 8.13 70.38 48.43 7.48 69.63 3 0 1000.00 -999 ? >VAL.D 49 46.85 8.60 74.07 45.81 10.03 75.32 46.33 9.32 74.70 3 0 1000.00 -999 ? >PRO.D 50 48.14 5.57 76.83 46.63 5.69 75.18 47.39 5.63 76.01 3 0 1000.00 -999 ? >ARG.D 51 40.41 5.14 71.69 40.04 7.99 70.59 40.23 6.57 71.14 2 0 1000.00 -999 ? >GLU.D 52 42.87 -1.50 76.76 44.57 -2.11 77.88 43.72 -1.81 77.32 2 0 1000.00 -999 ? >TRP.D 53 38.14 3.49 76.08 37.50 6.23 73.35 37.82 4.86 74.71 3 0 1000.00 -999 ? >SER~D 54 35.00 -1.74 76.17 33.42 -0.52 77.50 34.21 -1.13 76.83 2 0 1000.00 -999 ? >TYR~D 55 32.39 -4.70 72.66 33.98 -6.55 71.32 33.19 -5.63 71.99 3 0 1000.00 -999 ? >ALA~D 56 30.02 0.05 75.44 29.66 -0.02 76.92 29.84 0.02 76.18 2 0 1000.00 -999 ? >GLN~D 57 33.94 3.07 77.35 35.80 2.66 78.30 34.87 2.87 77.82 2 0 1000.00 -999 ? >TRP~D 58 36.01 0.00 71.57 37.74 2.84 69.50 36.88 1.42 70.53 3 0 1000.00 -999 ? >LEU~D 59 28.38 1.37 71.62 26.22 1.38 71.45 27.30 1.38 71.53 3 0 1000.00 -999 ? >GLN~D 60 28.70 5.28 75.02 29.15 5.86 77.02 28.93 5.57 76.02 2 0 1000.00 -999 ? >GLN~D 61 34.61 6.85 69.47 35.51 8.64 70.21 35.06 7.75 69.84 2 0 1000.00 -999 ? >ILE~D 62 30.09 4.21 67.16 30.14 3.01 66.49 30.11 3.61 66.82 3 0 1000.00 -999 ? >PHE~D 63 25.50 6.14 69.47 23.76 3.99 69.24 24.63 5.06 69.36 3 0 1000.00 -999 ? >ALA~D 64 29.39 10.61 69.21 30.52 10.67 70.24 29.96 10.64 69.73 2 0 1000.00 -999 ? >ALA~D 65 31.03 10.64 65.78 31.99 9.58 65.22 31.51 10.11 65.50 2 0 1000.00 -999 ? >ALA~D 66 27.73 10.28 63.93 26.75 9.12 64.05 27.24 9.70 63.99 2 0 1000.00 -999 ? >SER~D 67 26.34 13.23 65.88 27.15 13.62 68.14 26.74 13.43 67.01 2 0 1000.00 -999 ? >GLU~D 68 31.42 15.09 66.38 31.20 17.12 66.92 31.31 16.11 66.65 2 0 1000.00 -999 ? >GLN~D 69 30.28 13.72 60.43 31.34 12.66 58.88 30.81 13.19 59.65 2 0 1000.00 -999 ? >GLY.D 70 24.48 15.68 62.10 24.65 14.95 62.28 24.56 15.32 62.19 1 0 1000.00 -999 ? >VAL^D 71 22.85 12.42 63.20 22.59 10.92 61.62 22.72 11.67 62.41 3 0 1000.00 -999 ? >LYS^D 72 21.60 11.20 66.59 19.57 10.49 71.62 20.59 10.85 69.11 2 0 1000.00 -999 ? >LEU^D 73 22.79 6.56 66.13 23.65 6.25 64.16 23.22 6.41 65.15 3 0 1000.00 -999 ? >VAL^D 74 19.16 5.48 68.71 17.57 6.97 68.85 18.36 6.22 68.78 3 0 1000.00 -999 ? >LEU.D 75 19.01 0.95 70.40 21.09 0.24 70.50 20.05 0.60 70.45 3 0 1000.00 -999 ? >GLY.D 76 14.85 0.54 68.98 15.41 -0.08 68.95 15.13 0.23 68.97 1 0 1000.00 -999 ? >PRO.D 77 10.99 -1.25 69.31 13.10 -2.01 69.44 12.05 -1.63 69.37 3 0 1000.00 -999 ? >ASN.D 78 12.72 -2.83 64.77 10.62 -2.87 65.21 11.67 -2.85 64.99 2 0 1000.00 -999 ? >THR.D 79 17.33 -3.17 66.00 18.69 -1.72 66.81 18.01 -2.45 66.41 2 0 1000.00 -999 ? >ARG^D 80 18.38 -8.53 61.80 20.05 -7.95 59.29 19.22 -8.24 60.55 2 0 1000.00 -999 ? >TRP^D 81 19.63 -6.68 69.12 22.24 -4.47 71.04 20.94 -5.58 70.08 3 0 1000.00 -999 ? >VAL^D 82 24.26 -10.06 65.00 24.23 -9.80 62.84 24.24 -9.93 63.92 3 0 1000.00 -999 ? >ASN.D 83 27.99 -12.29 65.86 29.64 -13.40 66.64 28.82 -12.84 66.25 2 0 1000.00 -999 ? >VAL.D 84 26.27 -10.34 70.07 25.86 -8.19 70.09 26.07 -9.27 70.08 3 0 1000.00 -999 ? >PRO~D 85 28.44 -12.40 73.28 26.29 -12.01 72.72 27.37 -12.20 73.00 3 0 1000.00 -999 ? >ASN~D 86 21.94 -12.90 75.88 20.69 -13.78 74.39 21.32 -13.34 75.14 2 0 1000.00 -999 ? >GLU~D 87 25.57 -12.68 79.28 26.03 -13.33 81.24 25.80 -13.00 80.26 2 0 1000.00 -999 ? >LEU~D 88 27.55 -8.39 74.83 29.18 -7.05 74.33 28.36 -7.72 74.58 3 0 1000.00 -999 ? >ARG~D 89 20.96 -8.82 72.01 18.08 -8.21 71.16 19.52 -8.51 71.59 2 0 1000.00 -999 ? >ALA~D 90 22.06 -5.91 77.95 22.00 -6.82 79.16 22.03 -6.36 78.55 2 0 1000.00 -999 ? >GLU~D 91 27.63 -3.73 79.41 29.42 -4.81 79.73 28.52 -4.27 79.57 2 0 1000.00 -999 ? >LEU~D 92 25.39 -2.83 73.75 27.34 -3.41 72.99 26.36 -3.12 73.37 3 0 1000.00 -999 ? >THR~D 93 21.50 -1.41 75.59 19.64 -2.52 75.54 20.57 -1.96 75.57 2 0 1000.00 -999 ? >HIS~D 94 22.71 0.59 81.30 22.53 1.74 83.04 22.62 1.17 82.17 3 0 1000.00 -999 ? >ALA~D 95 25.36 2.24 77.12 26.54 1.58 76.40 25.95 1.91 76.76 2 0 1000.00 -999 ? >ALA~D 96 23.19 3.72 74.36 22.42 2.90 73.34 22.81 3.31 73.85 2 0 1000.00 -999 ? >ALA~D 97 20.98 5.43 76.97 20.02 4.68 77.88 20.50 5.05 77.42 2 0 1000.00 -999 ? >ALA~D 98 23.72 6.75 79.26 24.77 5.89 79.96 24.25 6.32 79.61 2 0 1000.00 -999 ?