REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 27-APR-06 2GTA COMPND HYPOTHETICAL PROTEIN YPJD; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 STRAIN: 168; SOURCE 5 GENE: YPJD; 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: PET21 AUTHOR S.M.VOROBIEV,W.ZHOU,J.SEETHARAMAN,D.WANG,L.C.MA,T.ACTON, AUTHOR 2 R.XIO,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 6 8 HET MSE A 30 8 HET MSE A 31 8 HET MSE A 63 8 HET MSE A 93 8 HET MSE B 1 8 HET MSE B 6 8 HET MSE B 30 8 HET MSE B 31 8 HET MSE B 63 8 HET MSE B 93 8 HET MSE C 6 8 HET MSE C 30 8 HET MSE C 31 8 HET MSE C 63 8 HET MSE C 93 8 HET MSE D 6 8 HET MSE D 30 8 HET MSE D 31 8 HET MSE D 63 8 HET MSE D 93 8 HET NA D 301 1 HET NA B 302 1 HET NA C 303 1 HET NA A 304 1 SITE 1 AC1 4 GLU D 37 GLU D 40 GLU D 66 ASP D 69 SITE 1 AC2 4 GLU B 37 GLU B 40 GLU B 66 ASP B 69 SITE 1 AC3 4 GLU C 37 GLU C 40 GLU C 66 ASP C 69 SITE 1 AC4 5 GLU A 37 GLU A 40 GLU A 66 ASP A 69 >MET?A 1 8.26 48.31 28.44 9.16 44.53 26.61 8.71 46.42 27.53 2 0 32.70 -999 ? NA NA A 304 >SER.A 2 8.19 47.15 32.10 6.93 45.37 33.15 7.56 46.26 32.62 2 0 27.97 -999 ? NA NA A 304 >ASP.A 3 9.18 48.61 36.55 8.78 50.43 35.51 8.98 49.52 36.03 2 0 24.92 -999 ? NA NA A 304 >LYS.A 4 10.55 44.91 38.35 16.81 44.14 39.27 13.68 44.53 38.81 2 0 18.37 -999 ? NA NA A 304 >THR~A 5 7.89 42.90 40.18 7.30 41.29 38.87 7.60 42.10 39.52 2 0 24.06 -999 ? NA NA A 304 >MET?A 6 8.13 41.97 43.85 8.94 42.77 47.11 8.53 42.37 45.48 2 0 17.17 -999 ? NA NA A 304 >ASP~A 8 10.85 39.60 39.23 9.95 38.68 37.54 10.40 39.14 38.38 2 0 24.45 -999 ? NA NA A 304 >ILE~A 9 12.53 41.65 44.01 12.85 42.97 44.51 12.69 42.31 44.26 3 0 16.54 -999 ? NA NA A 304 >GLN~A 10 10.21 37.88 46.99 8.67 36.97 48.16 9.44 37.43 47.58 2 0 17.43 -999 ? NA NA D 301 >ALA~A 11 13.06 35.07 42.64 12.32 34.97 41.32 12.69 35.02 41.98 2 0 22.40 -999 ? NA NA A 304 >GLU~A 12 17.63 38.94 40.93 17.64 40.97 40.33 17.63 39.95 40.63 2 0 18.17 -999 ? NA NA A 304 >VAL~A 13 17.42 36.64 45.34 17.02 37.75 47.18 17.22 37.19 46.26 3 0 15.80 -999 ? NA NA A 304 >ASP~A 14 15.21 32.31 45.28 15.13 30.24 45.75 15.17 31.27 45.52 2 0 22.09 -999 ? NA NA A 304 >ARG~A 15 17.00 32.78 38.69 15.07 35.14 38.39 16.04 33.96 38.54 2 0 23.36 -999 ? NA NA A 304 >TYR~A 16 22.64 35.94 45.03 25.02 36.62 46.31 23.83 36.28 45.67 3 0 16.08 -999 ? NA NA A 304 >ILE~A 17 20.18 32.31 48.23 20.93 32.87 49.30 20.55 32.59 48.77 3 0 17.47 -999 ? NA NA A 304 >GLY~A 18 20.69 28.90 45.27 21.33 29.34 45.20 21.01 29.12 45.23 1 0 22.34 -999 ? NA NA A 304 >GLN.A 19 25.01 31.25 43.48 25.62 32.66 42.01 25.31 31.95 42.74 2 0 21.40 -999 ? NA NA A 304 >PHE.A 20 26.11 30.84 48.04 27.27 33.33 47.46 26.69 32.09 47.75 3 0 18.79 -999 ? NA NA A 304 >GLU.A 22 26.23 28.64 51.96 28.11 28.16 51.07 27.17 28.40 51.51 2 0 21.55 -999 ? NA NA A 304 >GLY.A 23 21.66 27.90 51.10 22.16 28.27 51.63 21.91 28.09 51.36 1 0 21.02 -999 ? NA NA A 304 >TYR.A 24 17.40 30.67 52.08 16.29 31.81 49.78 16.84 31.24 50.93 3 0 18.68 -999 ? NA NA A 304 >PHE.A 25 21.66 32.64 57.22 24.12 33.79 56.51 22.89 33.22 56.87 3 0 15.06 -999 ? NA NA A 304 >SER~A 26 17.84 29.38 59.94 19.01 29.53 62.07 18.43 29.45 61.01 2 0 19.89 -999 ? NA NA A 304 >PRO~A 27 13.58 29.99 60.69 15.46 31.13 60.94 14.52 30.56 60.81 3 0 16.73 -999 ? NA NA D 301 >LEU~A 28 17.17 31.84 65.57 15.93 31.66 67.32 16.55 31.75 66.44 3 0 17.26 -999 ? NA NA D 301 >ALA~A 29 20.25 33.22 62.53 21.02 32.13 61.82 20.63 32.68 62.17 2 0 17.10 -999 ? NA NA A 304 >MET?A 30 18.45 35.07 59.77 18.15 35.03 56.33 18.30 35.05 58.05 2 0 13.89 -999 ? NA NA A 304 >MET?A 31 16.89 37.26 62.46 13.83 38.42 62.99 15.36 37.84 62.72 2 0 11.09 -999 ? NA NA D 301 >ALA~A 32 20.22 38.33 64.00 21.24 37.42 64.63 20.73 37.87 64.31 2 0 13.21 -999 ? NA NA C 303 >ARG~A 33 23.28 38.05 58.29 23.87 40.60 56.75 23.58 39.33 57.52 2 0 7.82 -999 ? NA NA A 304 >LEU~A 34 16.90 40.85 60.07 15.30 41.94 59.12 16.10 41.40 59.59 3 0 9.87 -999 ? NA NA A 304 >THR~A 35 18.82 43.30 63.20 18.71 42.06 64.99 18.77 42.68 64.10 2 0 11.29 -999 ? NA NA A 304 >GLU~A 36 24.88 43.01 61.68 26.06 41.97 60.25 25.47 42.49 60.97 2 0 8.30 -999 ? NA NA A 304 >GLU~A 37 22.26 43.92 56.96 24.14 44.88 56.75 23.20 44.40 56.86 2 0 -3.84 -999 ? NA NA A 304s >LEU~A 38 17.80 46.88 61.50 15.90 47.86 61.89 16.85 47.37 61.69 3 0 7.78 -999 ? NA NA A 304 >GLY~A 39 21.42 48.84 63.01 21.41 48.86 62.19 21.41 48.85 62.60 1 0 6.81 -999 ? NA NA A 304 >GLU~A 40 24.96 48.05 59.51 26.42 47.43 58.12 25.69 47.74 58.81 2 0 -4.52 -999 ? NA NA A 304s >LEU~A 41 19.20 50.91 58.24 17.61 51.71 57.05 18.41 51.31 57.64 3 0 5.18 -999 ? NA NA A 304 >ALA~A 42 19.80 53.22 61.97 19.55 52.41 63.22 19.68 52.81 62.59 2 0 8.55 -999 ? NA NA A 304 >ARG~A 43 27.05 53.37 62.13 30.06 53.17 61.65 28.56 53.27 61.89 2 0 10.35 -999 ? NA NA C 303 >GLU~A 44 22.82 56.22 56.31 24.68 57.04 55.72 23.75 56.63 56.02 2 0 9.10 -999 ? NA NA A 304 >VAL~A 45 19.82 57.95 59.42 18.13 56.57 59.63 18.97 57.26 59.53 3 0 10.15 -999 ? NA NA A 304 >ASN~A 46 21.49 58.22 63.93 21.09 59.16 65.80 21.29 58.69 64.87 2 0 14.43 -999 ? NA NA C 303 >HIS~A 47 26.24 59.75 61.03 27.96 59.61 62.23 27.10 59.68 61.63 3 0 13.47 -999 ? NA NA A 304 >ARG~A 48 21.63 63.15 54.90 20.01 65.77 54.62 20.82 64.46 54.76 2 0 17.74 -999 ? NA NA A 304 >TYR~A 49 17.42 62.39 57.67 17.48 61.86 54.94 17.45 62.12 56.31 3 0 14.71 -999 ? NA NA A 304 >GLY.A 50 19.55 62.31 63.27 19.99 62.89 62.93 19.77 62.60 63.10 1 0 15.94 -999 ? NA NA A 304 >GLU.A 51 19.66 64.27 67.47 18.77 64.34 69.39 19.21 64.31 68.43 2 0 19.47 -999 ? NA NA C 303 >LYS.A 52 25.13 62.18 65.32 26.80 56.43 65.56 25.96 59.31 65.44 2 0 10.22 -999 ? NA NA C 303 >PRO.A 53 29.06 64.09 65.28 27.28 63.97 63.94 28.17 64.03 64.61 3 0 17.56 -999 ? NA NA C 303 >LYS.A 55 28.95 63.50 57.50 27.52 58.49 55.98 28.24 60.99 56.74 2 0 11.46 -999 ? NA NA A 304 >ALA.A 56 31.70 65.38 55.66 33.19 65.18 55.93 32.45 65.28 55.79 2 0 20.09 -999 ? NA NA A 304 >ASP.A 59 24.08 64.03 48.87 22.38 62.81 48.65 23.23 63.42 48.76 2 0 16.43 -999 ? NA NA A 304 >ASP.A 60 26.77 58.95 48.71 26.66 59.00 50.82 26.71 58.97 49.76 2 0 12.79 -999 ? NA NA A 304 >LYS~A 61 23.67 56.54 47.63 20.73 57.66 43.00 22.19 57.10 45.32 2 0 16.36 -999 ? NA NA A 304 >SER~A 62 24.53 55.42 51.17 26.64 56.40 51.88 25.58 55.91 51.52 2 0 10.19 -999 ? NA NA A 304 >MET?A 63 20.94 55.72 52.33 19.24 56.67 55.04 20.09 56.20 53.69 2 0 9.06 -999 ? NA NA A 304 >GLU~A 64 19.15 55.13 47.65 18.70 55.24 45.61 18.93 55.18 46.63 2 0 13.27 -999 ? NA NA A 304 >GLU~A 65 24.37 51.63 48.62 26.48 51.64 48.41 25.43 51.64 48.51 2 0 9.51 -999 ? NA NA A 304 >GLU~A 66 23.16 52.60 54.60 24.82 51.38 55.08 23.99 51.99 54.84 2 0 -4.14 -999 ? NA NA A 304s >ILE~A 67 16.95 51.41 52.34 15.76 52.28 52.53 16.35 51.85 52.43 3 0 8.00 -999 ? NA NA A 304 >GLY~A 68 18.60 47.83 50.17 18.86 47.79 50.96 18.73 47.81 50.56 1 0 7.20 -999 ? NA NA A 304 >ASP~A 69 21.59 46.05 53.49 23.37 46.00 52.37 22.48 46.03 52.93 2 0 -4.63 -999 ? NA NA A 304s >VAL~A 70 17.45 45.45 55.04 16.72 46.70 56.67 17.08 46.07 55.86 3 0 5.74 -999 ? NA NA A 304 >LEU~A 71 14.96 45.76 50.92 13.68 44.83 49.46 14.32 45.29 50.19 3 0 10.53 -999 ? NA NA A 304 >PHE~A 72 19.67 40.88 50.24 20.71 38.41 49.40 20.19 39.64 49.82 3 0 11.00 -999 ? NA NA A 304 >VAL~A 73 17.74 40.26 54.28 18.98 40.57 56.03 18.36 40.42 55.15 3 0 8.88 -999 ? NA NA A 304 >LEU~A 74 13.19 41.90 54.63 11.36 42.35 55.66 12.28 42.13 55.14 3 0 11.87 -999 ? NA NA A 304 >VAL~A 75 13.51 39.05 51.22 13.57 39.70 49.14 13.54 39.37 50.18 3 0 13.94 -999 ? NA NA A 304 >CYH~A 76 15.91 36.25 52.18 18.56 36.78 51.38 17.23 36.51 51.78 2 0 13.06 -999 ? NA NA A 304 >LEU~A 77 13.73 36.50 56.50 12.75 35.95 58.35 13.24 36.23 57.43 3 0 13.26 -999 ? NA NA D 301 >ALA~A 78 10.75 35.59 53.22 10.22 36.80 52.45 10.49 36.19 52.84 2 0 14.42 -999 ? NA NA D 301 >ASN~A 79 13.06 33.30 49.54 12.90 34.93 48.17 12.98 34.12 48.85 2 0 18.25 -999 ? NA NA A 304 >SER~A 80 13.34 30.80 53.14 13.67 31.95 55.20 13.51 31.38 54.17 2 0 17.14 -999 ? NA NA D 301 >LEU.A 81 9.44 31.28 55.75 10.46 31.33 57.66 9.95 31.30 56.71 3 0 15.02 -999 ? NA NA D 301 >ASP.A 82 7.41 28.80 51.18 8.71 27.32 50.32 8.06 28.06 50.75 2 0 21.25 -999 ? NA NA D 301 >ILE.A 83 6.46 34.19 53.36 5.93 34.53 54.67 6.19 34.36 54.01 3 0 13.26 -999 ? NA NA D 301 >SER~A 84 5.23 35.94 49.28 3.74 36.79 47.58 4.49 36.37 48.43 2 0 17.33 -999 ? NA NA D 301 >LEU~A 85 7.32 40.25 49.87 8.95 40.18 51.26 8.13 40.21 50.57 3 0 14.16 -999 ? NA NA D 301 >GLU~A 86 2.13 40.75 45.32 2.04 40.33 43.24 2.09 40.54 44.28 2 0 20.76 -999 ? NA NA D 301 >GLU~A 87 -0.32 36.68 50.09 -0.22 34.57 50.09 -0.27 35.63 50.09 2 0 16.56 -999 ? NA NA D 301 >ALA~A 88 1.98 39.92 52.68 3.37 39.73 53.26 2.68 39.82 52.97 2 0 11.00 -999 ? NA NA D 301 >HIS~A 89 1.88 45.37 49.74 1.36 47.36 49.34 1.62 46.36 49.54 3 0 14.74 -999 ? NA NA D 301 >ASP~A 90 -2.51 41.94 49.47 -1.70 42.08 47.51 -2.10 42.01 48.49 2 0 17.15 -999 ? NA NA D 301 >ARG~A 91 -2.64 38.64 54.80 -3.36 36.87 57.20 -3.00 37.75 56.00 2 0 11.49 -999 ? NA NA D 301 >VAL~A 92 -1.61 45.18 55.63 0.55 45.39 55.66 -0.53 45.29 55.64 3 0 9.44 -999 ? NA NA D 301 >MET?A 93 -3.24 47.11 52.81 -1.24 49.57 51.99 -2.24 48.34 52.40 2 0 14.34 -999 ? NA NA D 301 >HIS~A 94 -7.90 43.18 53.61 -9.81 42.37 53.94 -8.86 42.78 53.78 3 0 16.09 -999 ? NA NA D 301 >LYS~A 95 -6.44 45.37 57.55 -1.08 43.72 60.73 -3.76 44.54 59.14 2 0 5.75 -999 ? NA NA D 301 >PHE~A 96 -3.03 49.40 57.41 -0.71 48.87 58.88 -1.87 49.14 58.15 3 0 10.01 -999 ? NA NA D 301 >ASN.A 97 -7.27 51.83 53.54 -6.30 50.70 52.02 -6.78 51.27 52.78 2 0 17.24 -999 ? NA NA D 301 >MET?B 1 26.31 51.47 101.63 25.48 51.30 105.86 25.89 51.39 103.74 2 0 32.91 -999 ? NA NA B 302 >ASP.B 3 23.58 51.28 96.34 22.76 53.08 97.07 23.17 52.18 96.71 2 0 24.55 -999 ? NA NA B 302 >LYS.B 4 22.82 47.10 94.65 17.38 43.98 94.18 20.10 45.54 94.41 2 0 18.58 -999 ? NA NA B 302 >MET?B 6 26.28 45.50 89.22 25.06 45.76 86.01 25.67 45.63 87.61 2 0 16.41 -999 ? NA NA C 303 >ASP.B 8 25.04 41.52 93.68 24.97 43.60 94.02 25.01 42.56 93.85 2 0 22.43 -999 ? NA NA B 302 >ILE.B 9 22.31 43.49 89.00 21.55 44.67 88.63 21.93 44.08 88.81 3 0 16.51 -999 ? NA NA B 302 >GLN.B 10 25.64 40.83 85.97 27.62 40.79 85.15 26.63 40.81 85.56 2 0 16.53 -999 ? NA NA C 303 >ALA.B 11 24.11 37.41 90.51 24.91 37.76 91.76 24.51 37.59 91.14 2 0 22.17 -999 ? NA NA B 302 >GLU.B 12 18.40 39.08 92.47 17.46 40.90 93.00 17.93 39.99 92.74 2 0 18.13 -999 ? NA NA B 302 >VAL.B 13 19.52 36.99 88.05 19.29 38.22 86.26 19.41 37.61 87.15 3 0 15.85 -999 ? NA NA B 302 >ASP.B 14 23.27 33.82 87.96 24.03 31.82 87.84 23.65 32.82 87.90 2 0 22.35 -999 ? NA NA B 302 >ARG.B 15 21.40 33.69 94.46 22.26 36.63 94.78 21.83 35.16 94.62 2 0 23.24 -999 ? NA NA B 302 >TYR.B 16 14.68 34.53 88.42 12.17 34.36 87.19 13.42 34.44 87.81 3 0 16.04 -999 ? NA NA B 302 >ILE.B 17 18.64 31.81 85.41 17.85 31.96 84.19 18.24 31.88 84.80 3 0 17.84 -999 ? NA NA B 302 >GLY.B 18 19.06 28.34 88.23 18.31 28.66 88.37 18.69 28.50 88.30 1 0 22.56 -999 ? NA NA B 302 >GLN.B 19 15.09 29.85 90.83 13.51 30.96 91.71 14.30 30.40 91.27 2 0 21.20 -999 ? NA NA B 302 >PHE.B 20 12.37 28.45 85.54 10.23 30.17 86.19 11.30 29.31 85.87 3 0 18.87 -999 ? NA NA B 302 >LYS.B 21 17.02 24.44 85.72 17.41 21.86 91.51 17.21 23.15 88.62 2 0 28.95 -999 ? NA NA B 302 >GLU.B 22 14.64 26.07 81.56 12.66 26.35 80.84 13.65 26.21 81.20 2 0 20.09 -999 ? NA NA B 302 >GLY.B 23 19.60 26.74 81.45 18.87 27.02 81.43 19.23 26.88 81.44 1 0 21.71 -999 ? NA NA B 302 >TYR.B 24 21.50 31.80 81.15 22.30 33.08 83.51 21.90 32.44 82.33 3 0 18.45 -999 ? NA NA B 302 >PHE.B 25 16.34 31.60 76.07 13.61 31.33 76.60 14.97 31.47 76.33 3 0 15.18 -999 ? NA NA B 302 >SER~B 26 21.03 30.07 73.32 21.82 29.14 71.20 21.42 29.60 72.26 2 0 19.29 -999 ? NA NA C 303 >PRO~B 27 24.89 32.09 72.64 22.73 32.54 72.38 23.81 32.32 72.51 3 0 15.82 -999 ? NA NA C 303 >LEU~B 28 20.91 32.60 67.77 22.16 32.97 66.05 21.54 32.79 66.91 3 0 16.26 -999 ? NA NA C 303 >ALA~B 29 17.52 32.72 70.80 17.20 31.43 71.56 17.36 32.07 71.18 2 0 16.90 -999 ? NA NA B 302 >MET?B 30 18.68 35.22 73.41 19.06 35.59 76.77 18.87 35.40 75.09 2 0 13.44 -999 ? NA NA B 302 >MET?B 31 19.46 37.76 70.71 21.99 39.63 70.38 20.72 38.69 70.55 2 0 9.88 -999 ? NA NA C 303 >ALA~B 32 15.94 37.36 69.30 15.34 36.03 68.86 15.64 36.70 69.08 2 0 13.73 -999 ? NA NA B 302 >ARG~B 33 12.69 37.23 75.22 12.26 38.00 78.18 12.48 37.61 76.70 2 0 8.23 -999 ? NA NA B 302 >LEU~B 34 18.15 41.12 72.95 19.37 42.65 73.90 18.76 41.88 73.42 3 0 9.88 -999 ? NA NA B 302 >THR~B 35 15.48 42.70 69.93 16.10 41.56 68.17 15.79 42.13 69.04 2 0 11.37 -999 ? NA NA B 302 >GLU~B 36 10.02 40.31 71.82 9.57 38.68 73.08 9.79 39.50 72.45 2 0 8.33 -999 ? NA NA B 302 >GLU~B 37 12.47 42.14 76.12 10.47 42.19 76.82 11.47 42.16 76.47 2 0 -3.78 -999 ? NA NA B 302s >LEU~B 38 15.26 46.36 71.57 16.78 47.83 71.24 16.02 47.09 71.40 3 0 7.95 -999 ? NA NA B 302 >GLY~B 39 11.31 47.20 69.91 11.22 47.03 70.73 11.27 47.12 70.32 1 0 7.27 -999 ? NA NA B 302 >GLU~B 40 7.58 45.55 74.46 7.69 43.87 75.78 7.63 44.71 75.12 2 0 -3.73 -999 ? NA NA B 302s >LEU~B 41 12.38 49.70 74.73 13.54 51.03 75.93 12.96 50.36 75.33 3 0 5.32 -999 ? NA NA B 302 >ALA~B 42 10.85 51.56 70.97 11.28 50.91 69.68 11.07 51.23 70.33 2 0 8.89 -999 ? NA NA B 302 >ARG~B 43 4.17 48.93 71.67 4.32 46.67 73.77 4.25 47.80 72.72 2 0 7.04 -999 ? NA NA B 302 >GLU~B 44 6.54 52.16 76.47 4.77 53.19 76.98 5.65 52.67 76.73 2 0 9.23 -999 ? NA NA B 302 >VAL~B 45 9.62 55.97 73.35 11.79 55.78 73.32 10.70 55.87 73.33 3 0 10.58 -999 ? NA NA B 302 >ASN~B 46 7.53 55.69 69.03 7.70 56.64 67.13 7.61 56.16 68.08 2 0 14.54 -999 ? NA NA D 301 >HIS~B 47 2.65 56.49 73.71 0.79 57.08 74.46 1.72 56.79 74.09 3 0 14.25 -999 ? NA NA B 302 >ARG~B 48 6.44 58.53 78.84 5.36 55.95 80.13 5.90 57.24 79.49 2 0 11.66 -999 ? NA NA B 302 >TYR~B 49 9.97 60.86 75.07 9.97 60.70 77.87 9.97 60.78 76.47 3 0 14.84 -999 ? NA NA B 302 >GLY.B 50 7.79 60.32 69.43 7.17 60.62 69.81 7.48 60.47 69.62 1 0 16.47 -999 ? NA NA B 302 >GLU.B 51 6.93 61.09 65.13 7.59 62.12 63.41 7.26 61.61 64.27 2 0 19.45 -999 ? NA NA D 301 >LYS.B 52 3.23 57.48 67.01 1.79 52.78 65.11 2.51 55.13 66.06 2 0 10.02 -999 ? NA NA D 301 >PRO.B 53 -0.84 57.66 68.53 1.12 56.92 69.27 0.14 57.29 68.90 3 0 15.58 -999 ? NA NA D 301 >LYS.B 54 0.63 53.07 71.20 1.85 52.72 77.35 1.24 52.90 74.27 2 0 11.00 -999 ? NA NA B 302 >ALA.B 56 -3.95 48.18 73.56 -3.29 46.83 73.24 -3.62 47.51 73.40 2 0 12.43 -999 ? NA NA D 301 >MET?B 63 8.81 53.68 80.64 10.24 55.26 77.83 9.53 54.47 79.24 2 0 9.35 -999 ? NA NA B 302 >GLU~B 64 11.58 52.45 86.09 11.87 53.78 87.72 11.72 53.12 86.91 2 0 13.32 -999 ? NA NA B 302 >GLU~B 66 8.33 49.81 78.36 7.22 48.11 77.71 7.77 48.96 78.04 2 0 -3.99 -999 ? NA NA B 302s >ILE~B 67 14.53 51.01 80.78 15.32 52.22 80.73 14.93 51.62 80.75 3 0 8.09 -999 ? NA NA B 302 >GLY~B 68 14.16 47.08 82.85 13.94 46.98 82.07 14.05 47.03 82.46 1 0 6.96 -999 ? NA NA B 302 >ASP~B 69 11.78 44.37 79.60 10.00 44.49 80.68 10.89 44.43 80.14 2 0 -3.97 -999 ? NA NA B 302s >VAL~B 70 15.96 45.16 78.26 16.09 46.55 76.60 16.03 45.85 77.43 3 0 5.53 -999 ? NA NA B 302 >LEU~B 71 18.30 46.31 82.38 19.87 46.56 83.85 19.08 46.43 83.12 3 0 10.52 -999 ? NA NA B 302 >PHE~B 72 15.56 40.10 82.96 15.34 37.41 83.72 15.45 38.76 83.34 3 0 10.78 -999 ? NA NA B 302 >VAL~B 73 17.75 40.18 78.92 16.47 39.93 77.19 17.11 40.06 78.06 3 0 8.91 -999 ? NA NA B 302 >LEU~B 74 21.14 43.59 78.65 23.04 44.05 77.76 22.09 43.82 78.20 3 0 10.82 -999 ? NA NA C 303 >VAL~B 75 22.14 40.70 81.84 21.94 41.25 83.94 22.04 40.97 82.89 3 0 13.86 -999 ? NA NA B 302 >CYH~B 76 20.92 37.19 81.05 18.27 36.83 81.78 19.60 37.01 81.41 2 0 12.89 -999 ? NA NA B 302 >LEU~B 77 22.92 37.98 76.67 24.16 38.25 74.94 23.54 38.12 75.81 3 0 11.84 -999 ? NA NA C 303 >ALA~B 78 26.04 38.62 79.76 25.99 39.92 80.56 26.01 39.27 80.16 2 0 13.09 -999 ? NA NA C 303 >ASN~B 79 24.60 35.64 83.34 24.20 37.31 84.62 24.40 36.47 83.98 2 0 17.88 -999 ? NA NA B 302 >SER~B 80 25.27 32.92 79.98 24.59 33.70 77.80 24.93 33.31 78.89 2 0 16.11 -999 ? NA NA C 303 >LEU~B 81 28.46 35.01 77.10 27.65 34.67 75.12 28.06 34.84 76.11 3 0 13.90 -999 ? NA NA C 303 >ASP.B 82 31.42 33.30 81.61 30.80 31.55 82.59 31.11 32.43 82.10 2 0 20.36 -999 ? NA NA C 303 >ILE.B 83 30.23 38.72 79.89 30.59 39.31 78.58 30.41 39.02 79.24 3 0 12.64 -999 ? NA NA C 303 >SER~B 84 31.24 40.81 83.84 32.49 42.28 85.29 31.86 41.54 84.56 2 0 16.69 -999 ? NA NA C 303 >LEU~B 85 27.42 43.72 83.34 25.89 43.45 81.82 26.66 43.58 82.58 3 0 13.24 -999 ? NA NA C 303 >GLU~B 86 31.95 46.72 87.45 32.39 46.28 89.49 32.17 46.50 88.47 2 0 20.00 -999 ? NA NA C 303 >GLU~B 87 35.51 43.06 84.74 36.55 41.19 84.56 36.03 42.13 84.65 2 0 17.91 -999 ? NA NA C 303 >ALA~B 88 32.47 45.32 80.16 31.14 44.69 79.77 31.81 45.01 79.97 2 0 10.57 -999 ? NA NA C 303 >HIS~B 89 30.75 50.58 82.97 30.58 52.64 83.28 30.67 51.61 83.13 3 0 14.06 -999 ? NA NA C 303 >ASP~B 90 35.76 49.45 83.57 34.87 50.08 85.39 35.31 49.76 84.48 2 0 17.04 -999 ? NA NA C 303 >ARG~B 91 36.85 45.19 77.27 38.39 43.50 79.32 37.62 44.34 78.29 2 0 14.36 -999 ? NA NA C 303 >VAL~B 92 33.93 50.85 77.33 31.83 50.69 76.79 32.88 50.77 77.06 3 0 9.19 -999 ? NA NA C 303 >MET?B 93 34.62 53.83 79.61 31.96 55.40 80.60 33.29 54.61 80.10 2 0 13.88 -999 ? NA NA C 303 >HIS~B 94 40.53 52.00 79.11 42.58 52.06 78.69 41.56 52.03 78.90 3 0 16.77 -999 ? NA NA C 303 >PHE~B 96 33.69 56.62 75.53 31.37 55.85 74.16 32.53 56.23 74.84 3 0 11.06 -999 ? NA NA C 303 >ASN~B 97 38.79 58.14 79.45 36.85 58.62 80.21 37.82 58.38 79.83 2 0 17.55 -999 ? NA NA C 303 >ARG.B 99 44.67 54.02 71.88 46.08 55.74 69.75 45.38 54.88 70.82 2 0 19.79 -999 ? NA NA C 303 >ASP.B 100 43.87 61.67 72.95 45.09 63.08 73.97 44.48 62.38 73.46 2 0 23.47 -999 ? NA NA C 303 >ASP.C 3 32.98 46.49 94.56 31.98 45.17 93.28 32.48 45.83 93.92 2 0 23.72 -999 ? NA NA C 303 >LYS.C 4 30.81 49.52 91.64 34.62 51.09 87.94 32.71 50.31 89.79 2 0 19.47 -999 ? NA NA C 303 >MET?C 6 24.60 50.53 89.72 23.22 49.42 86.69 23.91 49.97 88.21 2 0 16.33 -999 ? NA NA B 302 >LYS~C 7 23.99 54.18 90.65 19.41 54.43 93.01 21.70 54.31 91.83 2 0 20.16 -999 ? NA NA B 302 >ILE~C 9 27.51 51.99 86.61 27.81 50.72 85.92 27.66 51.36 86.26 3 0 16.80 -999 ? NA NA C 303 >GLN~C 10 22.93 54.40 86.41 20.80 54.57 86.46 21.87 54.48 86.43 2 0 16.40 -999 ? NA NA B 302 >ALA~C 11 26.84 58.62 87.61 27.16 58.71 89.08 27.00 58.67 88.34 2 0 22.28 -999 ? NA NA C 303 >GLU~C 12 32.30 56.43 85.54 33.11 54.47 85.49 32.71 55.45 85.52 2 0 17.80 -999 ? NA NA C 303 >VAL~C 13 28.45 57.80 82.56 27.37 56.27 81.48 27.91 57.04 82.02 3 0 15.49 -999 ? NA NA C 303 >ASP~C 14 25.82 61.28 84.63 24.94 63.17 84.58 25.38 62.22 84.61 2 0 21.80 -999 ? NA NA C 303 >ARG~C 15 31.72 62.39 87.54 31.22 59.62 88.79 31.47 61.00 88.16 2 0 22.69 -999 ? NA NA C 303 >TYR~C 16 31.88 60.16 78.60 32.77 60.08 75.95 32.32 60.12 77.28 3 0 15.32 -999 ? NA NA C 303 >ILE~C 17 26.88 62.28 78.75 26.67 61.95 77.39 26.77 62.11 78.07 3 0 16.93 -999 ? NA NA C 303 >GLY~C 18 28.37 65.93 80.95 28.96 65.71 80.47 28.66 65.82 80.71 1 0 21.62 -999 ? NA NA C 303 >GLN~C 19 33.36 65.11 80.39 35.03 63.86 79.83 34.20 64.49 80.11 2 0 20.45 -999 ? NA NA C 303 >PHE.C 20 31.42 66.14 75.29 33.44 64.23 75.68 32.43 65.18 75.49 3 0 19.18 -999 ? NA NA C 303 >GLU.C 22 26.43 68.06 71.03 28.46 68.64 71.30 27.44 68.35 71.16 2 0 21.37 -999 ? NA NA C 303 >GLY.C 23 24.51 66.28 76.39 24.56 66.03 75.60 24.54 66.15 75.99 1 0 20.36 -999 ? NA NA C 303 >TYR.C 24 22.04 62.31 78.34 23.36 61.60 80.69 22.70 61.95 79.51 3 0 18.31 -999 ? NA NA C 303 >PHE.C 25 22.17 61.25 71.14 24.57 60.92 69.75 23.37 61.09 70.44 3 0 14.60 -999 ? NA NA C 303 >SER~C 26 16.84 63.16 72.55 16.00 63.33 70.28 16.42 63.25 71.42 2 0 19.43 -999 ? NA NA B 302 >PRO~C 27 13.69 61.15 74.78 15.08 60.63 73.15 14.39 60.89 73.97 3 0 15.73 -999 ? NA NA B 302 >LEU~C 28 13.39 59.81 68.47 11.45 59.16 67.79 12.42 59.48 68.13 3 0 16.30 -999 ? NA NA B 302 >ALA~C 29 17.98 59.70 68.62 18.69 61.03 68.73 18.34 60.36 68.68 2 0 16.72 -999 ? NA NA C 303 >MET?C 30 18.97 57.70 71.70 21.03 57.88 74.35 20.00 57.79 73.02 2 0 13.49 -999 ? NA NA C 303 >MET?C 31 16.59 54.97 70.58 14.47 52.77 71.71 15.53 53.87 71.15 2 0 9.51 -999 ? NA NA B 302 >ALA~C 32 18.52 54.79 67.30 18.52 55.87 66.25 18.52 55.33 66.77 2 0 13.12 -999 ? NA NA A 304 >ARG~C 33 24.10 56.99 69.20 26.18 54.84 69.79 25.14 55.91 69.50 2 0 7.79 -999 ? NA NA C 303 >LEU~C 34 19.40 51.39 71.71 19.28 51.13 73.82 19.34 51.26 72.76 3 0 10.07 -999 ? NA NA C 303 >THR~C 35 19.47 49.97 67.62 17.71 50.18 66.44 18.59 50.07 67.03 2 0 11.34 -999 ? NA NA A 304 >GLU~C 36 24.94 52.17 65.53 25.96 54.02 65.67 25.45 53.10 65.60 2 0 8.27 -999 ? NA NA C 303 >GLU~C 37 25.74 51.05 70.38 27.58 51.10 69.31 26.66 51.08 69.84 2 0 -3.89 -999 ? NA NA C 303s >LEU~C 38 20.79 46.36 68.92 19.43 44.93 69.81 20.11 45.65 69.36 3 0 8.26 -999 ? NA NA C 303 >GLY~C 39 23.20 45.50 65.29 23.69 45.53 65.98 23.45 45.51 65.64 1 0 7.07 -999 ? NA NA C 303 >GLU~C 40 27.68 47.68 65.82 29.19 49.09 66.32 28.44 48.38 66.07 2 0 -4.18 -999 ? NA NA C 303s >LEU~C 41 25.39 43.29 70.34 25.49 42.03 72.12 25.44 42.66 71.23 3 0 5.54 -999 ? NA NA C 303 >ALA~C 42 23.95 40.90 66.86 22.75 41.43 66.08 23.35 41.17 66.47 2 0 8.89 -999 ? NA NA C 303 >ARG~C 43 29.40 42.50 62.16 30.62 45.24 62.89 30.01 43.87 62.52 2 0 7.77 -999 ? NA NA C 303 >GLU~C 44 31.06 40.54 67.92 32.66 39.16 67.69 31.86 39.85 67.80 2 0 9.58 -999 ? NA NA C 303 >VAL~C 45 26.68 36.69 68.36 25.15 36.87 69.86 25.91 36.78 69.11 3 0 10.81 -999 ? NA NA C 303 >ASN~C 46 25.50 36.27 63.68 24.13 35.19 62.47 24.81 35.73 63.07 2 0 14.56 -999 ? NA NA A 304 >HIS~C 47 31.93 36.42 63.46 33.82 36.14 62.61 32.88 36.28 63.04 3 0 13.85 -999 ? NA NA C 303 >ARG~C 48 32.54 34.55 70.05 33.93 36.17 67.80 33.24 35.36 68.92 2 0 12.73 -999 ? NA NA C 303 >TYR~C 49 27.75 31.84 70.15 29.60 32.47 72.18 28.68 32.15 71.17 3 0 15.21 -999 ? NA NA C 303 >MET?C 63 31.87 40.24 73.17 29.16 38.41 72.05 30.51 39.33 72.61 2 0 9.19 -999 ? NA NA C 303 >GLU~C 66 30.70 44.04 69.79 30.75 45.92 68.80 30.73 44.98 69.29 2 0 -3.16 -999 ? NA NA C 303s >ILE~C 67 27.97 43.00 76.01 27.46 41.78 76.51 27.71 42.39 76.26 3 0 8.00 -999 ? NA NA C 303 >GLY~C 68 29.36 47.15 77.02 28.96 47.16 76.27 29.16 47.16 76.65 1 0 7.16 -999 ? NA NA C 303 >ASP~C 69 28.56 49.33 72.75 30.64 49.28 72.34 29.60 49.30 72.54 2 0 -3.95 -999 ? NA NA C 303s >VAL~C 70 24.60 48.41 74.45 23.48 46.78 73.52 24.04 47.60 73.99 3 0 5.78 -999 ? NA NA C 303 >LEU~C 71 25.79 47.92 79.07 25.58 48.60 81.10 25.68 48.26 80.09 3 0 10.46 -999 ? NA NA C 303 >PHE~C 72 27.87 54.13 76.94 28.37 56.88 76.83 28.12 55.51 76.89 3 0 10.73 -999 ? NA NA C 303 >VAL~C 73 23.69 53.64 75.54 23.38 53.64 73.38 23.53 53.64 74.46 3 0 9.04 -999 ? NA NA C 303 >LEU~C 74 20.92 50.51 78.07 19.20 49.33 78.61 20.06 49.92 78.34 3 0 10.41 -999 ? NA NA B 302 >VAL~C 75 22.41 53.82 80.72 23.99 53.48 82.13 23.20 53.65 81.43 3 0 14.01 -999 ? NA NA C 303 >CYH~C 76 22.51 57.12 78.82 24.92 57.26 77.40 23.72 57.19 78.11 2 0 12.84 -999 ? NA NA C 303 >LEU~C 77 18.17 55.65 77.22 16.17 55.81 76.39 17.17 55.73 76.81 3 0 11.82 -999 ? NA NA B 302 >ALA~C 78 18.02 56.14 81.57 18.53 54.96 82.39 18.27 55.55 81.98 2 0 13.19 -999 ? NA NA B 302 >ASN~C 79 21.61 59.35 82.56 22.93 57.97 83.53 22.27 58.66 83.05 2 0 18.03 -999 ? NA NA C 303 >SER~C 80 18.46 61.42 80.28 17.75 60.29 78.28 18.10 60.86 79.28 2 0 16.11 -999 ? NA NA B 302 >LEU~C 81 14.31 59.32 80.84 13.39 59.60 78.90 13.85 59.46 79.87 3 0 14.19 -999 ? NA NA B 302 >ASP.C 82 15.01 61.28 85.94 15.94 63.15 85.84 15.47 62.21 85.89 2 0 20.07 -999 ? NA NA B 302 >ILE.C 83 14.94 55.58 84.12 13.57 55.27 84.21 14.26 55.43 84.16 3 0 12.43 -999 ? NA NA B 302 >SER~C 84 17.09 54.58 88.08 17.61 53.67 90.27 17.35 54.13 89.18 2 0 16.89 -999 ? NA NA B 302 >LEU~C 85 19.60 51.08 85.88 19.74 51.18 83.74 19.67 51.13 84.81 3 0 13.09 -999 ? NA NA B 302 >GLU~C 86 19.04 49.41 92.47 19.78 50.29 94.26 19.41 49.85 93.37 2 0 20.04 -999 ? NA NA B 302 >GLU~C 87 14.55 52.75 92.03 13.97 54.79 91.99 14.26 53.77 92.01 2 0 17.72 -999 ? NA NA B 302 >ALA~C 88 13.92 49.40 87.15 14.62 49.95 85.92 14.27 49.67 86.53 2 0 10.58 -999 ? NA NA B 302 >HIS~C 89 17.67 44.73 88.58 18.22 42.80 89.21 17.94 43.76 88.90 3 0 14.17 -999 ? NA NA B 302 >ASP~C 90 13.80 46.57 92.15 15.66 46.43 93.19 14.73 46.50 92.67 2 0 16.97 -999 ? NA NA B 302 >ARG~C 91 9.05 49.88 88.51 10.56 52.21 89.84 9.80 51.04 89.18 2 0 14.26 -999 ? NA NA B 302 >VAL~C 92 11.28 43.78 86.59 12.19 44.00 84.63 11.74 43.89 85.61 3 0 8.91 -999 ? NA NA B 302 >MET?C 93 12.54 41.29 89.18 15.10 39.64 88.62 13.82 40.47 88.90 2 0 13.97 -999 ? NA NA B 302 >HIS~C 94 7.64 42.95 92.62 5.74 42.87 93.50 6.69 42.91 93.06 3 0 16.76 -999 ? NA NA B 302 >PHE~C 96 10.98 37.93 86.02 11.78 38.79 83.47 11.38 38.36 84.75 3 0 10.87 -999 ? NA NA B 302 >ASN~C 97 9.33 37.41 92.54 11.27 36.67 93.06 10.30 37.04 92.80 2 0 18.55 -999 ? NA NA B 302 >ASP.D 3 3.13 39.72 39.52 2.55 37.69 39.19 2.84 38.70 39.35 2 0 25.15 -999 ? NA NA D 301 >LYS.D 4 2.52 44.06 41.31 -1.57 43.94 45.05 0.47 44.00 43.18 2 0 19.46 -999 ? NA NA D 301 >MET?D 6 7.63 47.13 43.19 9.13 46.67 46.28 8.38 46.90 44.74 2 0 16.67 -999 ? NA NA A 304 >LYS~D 7 7.06 50.76 42.16 9.34 54.75 40.96 8.20 52.75 41.56 2 0 21.14 -999 ? NA NA A 304 >ILE~D 9 4.48 47.70 46.62 4.72 46.43 47.27 4.60 47.06 46.94 3 0 17.29 -999 ? NA NA D 301 >GLN~D 10 7.77 51.58 46.26 9.73 52.46 46.30 8.75 52.02 46.28 2 0 16.65 -999 ? NA NA A 304 >ALA~D 11 2.50 54.01 45.10 2.11 53.82 43.66 2.31 53.92 44.38 2 0 22.84 -999 ? NA NA D 301 >GLU~D 12 -1.55 49.98 47.35 -1.55 47.93 46.89 -1.55 48.95 47.12 2 0 18.33 -999 ? NA NA D 301 >VAL~D 13 1.42 52.78 50.35 2.93 51.80 51.58 2.17 52.29 50.96 3 0 15.85 -999 ? NA NA D 301 >ASP~D 14 2.61 57.07 48.28 2.71 59.22 48.39 2.66 58.15 48.34 2 0 22.32 -999 ? NA NA D 301 >ARG~D 15 -4.62 57.25 46.90 -7.05 59.10 46.73 -5.83 58.18 46.81 2 0 25.77 -999 ? NA NA D 301 >TYR~D 16 -2.50 53.94 54.03 -2.91 53.69 56.76 -2.71 53.82 55.40 3 0 15.09 -999 ? NA NA D 301 >ILE~D 17 1.17 57.70 53.98 1.56 57.45 55.39 1.36 57.57 54.68 3 0 17.28 -999 ? NA NA D 301 >GLY~D 18 -1.30 60.65 51.81 -1.82 60.19 52.21 -1.56 60.42 52.01 1 0 21.86 -999 ? NA NA D 301 >GLN~D 19 -6.02 58.58 51.34 -8.03 57.95 51.10 -7.02 58.27 51.22 2 0 22.83 -999 ? NA NA D 301 >PHE.D 20 -4.10 59.39 57.58 -5.13 56.82 58.07 -4.61 58.10 57.83 3 0 18.22 -999 ? NA NA D 301 >LYS.D 21 -2.76 64.79 54.98 -6.79 67.35 52.05 -4.77 66.07 53.51 2 0 28.96 -999 ? NA NA D 301 >GLU.D 22 -1.81 63.75 59.33 -2.23 62.78 61.16 -2.02 63.26 60.25 2 0 20.79 -999 ? NA NA D 301 >GLY.D 23 2.99 63.39 55.57 2.55 62.91 56.13 2.77 63.15 55.85 1 0 21.93 -999 ? NA NA D 301 >TYR.D 24 5.77 59.24 54.52 4.88 58.15 52.11 5.32 58.70 53.31 3 0 18.86 -999 ? NA NA D 301 >PHE.D 25 5.73 58.06 61.38 3.52 56.84 62.57 4.62 57.45 61.98 3 0 14.53 -999 ? NA NA D 301 >SER~D 26 10.20 61.74 60.51 10.75 62.05 62.85 10.48 61.90 61.68 2 0 19.19 -999 ? NA NA A 304 >PRO~D 27 13.91 60.98 58.22 12.80 60.07 59.88 13.36 60.53 59.05 3 0 15.47 -999 ? NA NA A 304 >LEU~D 28 14.65 59.99 64.54 16.71 60.32 65.05 15.68 60.15 64.80 3 0 16.08 -999 ? NA NA A 304 >ALA~D 29 10.50 58.18 64.36 9.33 59.13 64.19 9.91 58.65 64.27 2 0 17.01 -999 ? NA NA D 301 >MET?D 30 10.30 55.82 61.38 8.34 55.36 58.53 9.32 55.59 59.96 2 0 14.12 -999 ? NA NA D 301 >MET?D 31 13.35 54.02 62.76 16.05 53.30 60.94 14.70 53.66 61.85 2 0 9.33 -999 ? NA NA A 304 >ALA~D 32 11.60 53.45 66.05 10.98 54.56 66.89 11.29 54.00 66.47 2 0 13.31 -999 ? NA NA B 302 >ARG~D 33 5.59 53.11 63.03 4.44 50.32 63.53 5.02 51.71 63.28 2 0 7.30 -999 ? NA NA D 301 >LEU~D 34 12.31 50.00 61.45 12.51 49.59 59.36 12.41 49.79 60.40 3 0 10.89 -999 ? NA NA A 304 >THR~D 35 12.73 48.53 65.57 14.29 49.30 66.84 13.51 48.92 66.21 2 0 11.37 -999 ? NA NA B 302 >GLU~D 36 6.90 48.97 67.62 5.50 50.55 67.37 6.20 49.76 67.49 2 0 8.51 -999 ? NA NA D 301 >GLU~D 37 6.20 47.29 62.91 4.39 46.48 63.71 5.29 46.89 63.31 2 0 -3.48 -999 ? NA NA D 301s >LEU~D 38 12.53 44.78 63.73 14.50 44.04 63.32 13.52 44.41 63.52 3 0 9.83 -999 ? NA NA D 301 >GLY~D 39 10.76 43.28 67.62 10.18 43.11 67.01 10.47 43.20 67.32 1 0 7.99 -999 ? NA NA D 301 >GLU~D 40 5.41 43.39 67.62 3.85 44.61 66.83 4.63 44.00 67.22 2 0 -3.46 -999 ? NA NA D 301s >LEU~D 41 9.25 40.43 62.82 9.92 39.33 61.09 9.58 39.88 61.96 3 0 6.84 -999 ? NA NA D 301 >ALA~D 42 11.58 38.78 66.25 12.57 39.73 66.89 12.07 39.25 66.57 2 0 9.91 -999 ? NA NA D 301 >ARG~D 43 6.51 38.63 71.49 4.46 36.49 72.21 5.49 37.56 71.85 2 0 10.74 -999 ? NA NA D 301 >GLU~D 44 4.79 35.71 65.60 4.06 33.71 65.68 4.42 34.71 65.64 2 0 9.55 -999 ? NA NA D 301 >VAL~D 45 10.31 33.78 64.86 12.27 34.52 64.27 11.29 34.15 64.56 3 0 11.67 -999 ? NA NA D 301 >ASN~D 46 12.03 33.62 69.38 13.23 32.71 70.89 12.63 33.17 70.13 2 0 14.85 -999 ? NA NA B 302 >HIS~D 47 5.56 31.62 69.16 3.74 30.63 69.52 4.65 31.13 69.34 3 0 13.21 -999 ? NA NA D 301 >ARG~D 48 4.91 30.82 64.06 3.66 31.46 61.33 4.29 31.14 62.69 2 0 11.84 -999 ? NA NA D 301 >TYR~D 49 11.18 28.85 63.04 9.30 28.72 60.95 10.24 28.79 61.99 3 0 15.75 -999 ? NA NA D 301 >GLY~D 50 13.17 28.70 68.97 12.46 28.34 69.06 12.81 28.52 69.01 1 0 17.93 -999 ? NA NA D 301 >SER~D 62 1.05 35.22 61.75 0.12 34.93 63.98 0.59 35.07 62.86 2 0 8.91 -999 ? NA NA D 301 >MET?D 63 4.54 34.94 60.25 7.79 34.34 61.13 6.16 34.64 60.69 2 0 9.94 -999 ? NA NA D 301 >GLU~D 64 1.94 36.56 54.78 0.11 36.05 53.82 1.02 36.31 54.30 2 0 12.68 -999 ? NA NA D 301 >GLU~D 65 0.35 38.37 60.71 -1.64 37.96 61.37 -0.64 38.17 61.04 2 0 7.81 -999 ? NA NA D 301 >GLU~D 66 4.08 38.55 63.07 3.25 40.00 64.38 3.67 39.28 63.73 2 0 -3.17 -999 ? NA NA D 301s >ILE~D 67 6.87 38.99 56.91 8.34 38.83 56.84 7.61 38.91 56.87 3 0 8.88 -999 ? NA NA D 301 >GLY~D 68 4.38 42.46 55.99 4.71 42.55 56.75 4.54 42.51 56.37 1 0 7.79 -999 ? NA NA D 301 >ASP~D 69 4.10 44.43 60.40 2.01 44.19 60.83 3.06 44.31 60.62 2 0 -3.59 -999 ? NA NA D 301s >VAL~D 70 8.12 45.32 58.64 9.86 44.33 59.47 8.99 44.83 59.05 3 0 7.23 -999 ? NA NA D 301 >LEU~D 71 7.35 44.46 53.94 7.11 45.32 52.00 7.23 44.89 52.97 3 0 11.45 -999 ? NA NA D 301 >PHE~D 72 3.28 49.51 56.24 1.88 51.91 56.40 2.58 50.71 56.32 3 0 10.73 -999 ? NA NA D 301 >VAL~D 73 7.50 50.46 57.45 7.90 50.46 59.57 7.70 50.46 58.51 3 0 9.87 -999 ? NA NA D 301 >LEU~D 74 10.94 48.39 54.79 13.04 47.98 54.61 11.99 48.18 54.70 3 0 10.50 -999 ? NA NA A 304 >VAL~D 75 8.34 51.03 52.15 6.90 50.11 50.79 7.62 50.57 51.47 3 0 14.89 -999 ? NA NA D 301 >CYH~D 76 7.18 54.06 54.16 4.81 53.61 55.60 5.99 53.83 54.88 2 0 13.37 -999 ? NA NA D 301 >LEU~D 77 11.69 54.14 55.79 13.64 54.74 56.46 12.66 54.44 56.12 3 0 11.51 -999 ? NA NA A 304 >ALA~D 78 11.60 54.51 51.33 11.38 53.25 50.53 11.49 53.88 50.93 2 0 13.37 -999 ? NA NA A 304 >ASN~D 79 7.34 56.57 50.17 6.80 54.83 49.08 7.07 55.70 49.63 2 0 18.38 -999 ? NA NA A 304 >SER~D 80 9.54 59.27 52.92 10.87 58.26 54.65 10.21 58.76 53.78 2 0 15.33 -999 ? NA NA A 304 >LEU~D 81 14.22 59.10 52.06 15.07 59.37 54.03 14.65 59.23 53.05 3 0 13.81 -999 ? NA NA A 304 >ASP.D 82 12.03 60.98 47.25 11.43 61.03 45.19 11.73 61.00 46.22 2 0 20.14 -999 ? NA NA A 304 >ILE.D 83 14.72 55.85 48.41 15.97 55.65 49.08 15.35 55.75 48.75 3 0 12.74 -999 ? NA NA A 304 >SER~D 84 13.07 53.67 44.77 13.21 52.35 42.75 13.14 53.01 43.76 2 0 16.85 -999 ? NA NA A 304 >LEU~D 85 11.82 49.74 47.26 11.84 49.35 49.38 11.83 49.54 48.32 3 0 13.27 -999 ? NA NA A 304 >GLU~D 86 13.13 48.08 40.76 12.08 48.60 38.99 12.61 48.34 39.88 2 0 20.13 -999 ? NA NA A 304 >GLU~D 87 17.87 53.09 41.89 17.56 55.17 42.09 17.71 54.13 41.99 2 0 16.51 -999 ? NA NA A 304 >ALA~D 88 17.97 50.18 45.93 17.21 50.54 47.19 17.59 50.36 46.56 2 0 10.71 -999 ? NA NA A 304 >HIS~D 89 16.39 44.33 44.69 16.68 42.40 43.92 16.54 43.37 44.30 3 0 14.20 -999 ? NA NA A 304 >ASP~D 90 19.24 47.55 40.99 17.55 47.02 39.85 18.40 47.29 40.42 2 0 17.18 -999 ? NA NA A 304 >ARG~D 91 23.57 51.42 44.59 22.19 53.86 43.37 22.88 52.64 43.98 2 0 14.08 -999 ? NA NA A 304 >VAL~D 92 22.63 45.65 46.64 21.58 45.39 48.50 22.11 45.52 47.57 3 0 9.14 -999 ? NA NA A 304 >MET?D 93 22.39 42.87 44.06 20.55 40.40 44.73 21.47 41.63 44.40 2 0 14.10 -999 ? NA NA A 304 >HIS~D 94 26.35 46.30 40.74 27.91 46.76 39.41 27.13 46.53 40.07 3 0 16.99 -999 ? NA NA A 304 >LYS~D 95 27.49 44.33 44.93 26.27 49.45 45.12 26.88 46.89 45.03 2 0 11.89 -999 ? NA NA A 304 >PHE~D 96 25.10 40.49 47.77 24.43 41.06 50.43 24.77 40.77 49.10 3 0 10.65 -999 ? NA NA A 304 >ASN~D 97 26.59 39.91 41.14 24.59 39.13 41.18 25.59 39.52 41.16 2 0 17.79 -999 ? NA NA A 304 >THR~D 98 30.86 41.19 42.12 31.48 43.19 41.56 31.17 42.19 41.84 2 0 18.05 -999 ? NA NA A 304 >GLU.D 108 1.11 61.70 69.21 1.53 60.32 70.72 1.32 61.01 69.96 2 0 18.07 -999 ? NA NA B 302 >GLU~D 109 1.95 63.02 62.45 2.69 61.24 61.59 2.32 62.13 62.02 2 0 18.35 -999 ? NA NA D 301 >GLY~D 110 0.11 58.61 64.69 -0.51 59.06 64.50 -0.20 58.84 64.59 1 0 16.02 -999 ? NA NA D 301 >LYS~D 111 -3.56 58.58 63.75 -4.13 62.58 63.12 -3.84 60.58 63.44 2 0 21.08 -999 ? NA NA D 301 >LEU~D 112 -0.76 58.81 60.00 1.21 58.57 59.15 0.22 58.69 59.58 3 0 16.57 -999 ? NA NA D 301 >GLU~D 113 1.50 52.96 60.33 3.29 52.62 61.40 2.39 52.79 60.86 2 0 9.86 -999 ? NA NA D 301