REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-MAY-06 2GXF COMPND HYPOTHETICAL PROTEIN YYBH; 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: STR. 168; SOURCE 5 GENE: YYBH; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,M.ABASHIDZE,S.JAYARAMAN,K.CUNNINGHAM,Y.FANG,L.- AUTHOR 2 C.MA,R.XIAO,T.B.ACTON,G.T.MONTELIONE,J.F.HUNT,L.TONG, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 25 8 HET MSE A 40 8 HET MSE A 70 8 HET MSE A 98 8 HET MSE B 1 8 HET MSE B 25 8 HET MSE B 40 8 HET MSE B 70 8 HET MSE B 98 8 HET MSE C 1 8 HET MSE C 25 8 HET MSE C 40 8 HET MSE C 70 8 HET MSE C 98 8 HET MSE D 1 8 HET MSE D 25 8 HET MSE D 40 8 HET MSE D 70 8 HET MSE D 98 8 HET MES A 201 12 HET MES B 201 12 HET MES C 201 12 HET MES D 201 12 SITE 1 AC1 7 ILE A 9 TYR A 28 TYR A 104 PHE A 106 SITE 1 AC2 7 ILE B 9 TYR B 28 PHE B 52 TYR B 104 SITE 1 AC3 7 ILE C 9 TYR C 28 PHE C 52 TYR C 104 SITE 1 AC4 6 ILE D 9 TYR D 28 PHE D 52 TYR D 104 >MET?A 1 36.55 81.42 33.35 40.54 82.45 34.31 38.55 81.93 33.83 2 0 18.02 -999 ? O1 MES A 201 >GLU.A 2 40.23 76.36 33.49 42.14 75.99 34.31 41.19 76.18 33.90 2 0 14.76 -999 ? C2 MES A 201 >GLN.A 3 38.22 77.71 38.96 37.49 75.94 39.93 37.85 76.83 39.44 2 0 14.33 -999 ? C2 MES A 201 >GLN.A 4 32.90 80.17 34.73 32.13 82.12 34.42 32.52 81.15 34.58 2 0 14.03 -999 ? O1 MES A 201 >LEU.A 5 33.85 76.03 32.27 33.09 76.93 30.48 33.47 76.48 31.38 3 0 8.62 -999 ? O1 MES A 201 >LYS.A 6 34.89 73.33 35.61 40.63 72.94 36.12 37.76 73.13 35.86 2 0 12.80 -999 ? C2 MES A 201 >ASP.A 7 32.16 75.39 39.02 33.61 75.68 40.57 32.88 75.53 39.79 2 0 12.98 -999 ? C6 MES A 201 >ILE.A 8 29.23 74.32 34.56 28.45 75.19 33.71 28.84 74.75 34.14 3 0 6.70 -999 ? C6 MES A 201 >ILE.A 9 32.38 69.90 34.41 32.29 69.60 32.97 32.33 69.75 33.69 3 0 -4.27 -999 ? C2 MES A 201s >SER.A 10 30.97 69.03 38.40 31.52 70.99 39.73 31.24 70.01 39.06 2 0 9.63 -999 ? C6 MES A 201 >ALA.A 11 27.57 70.53 39.03 27.15 71.94 38.67 27.36 71.23 38.85 2 0 8.31 -999 ? C6 MES A 201 >CYH.A 12 26.26 68.37 36.17 26.03 70.18 34.08 26.15 69.28 35.13 2 0 3.91 -999 ? C6 MES A 201 >ASP.A 13 29.84 65.43 37.40 30.80 63.57 37.14 30.32 64.50 37.27 2 0 5.68 -999 ? C8 MES A 201 >LEU.A 14 26.85 66.61 41.52 26.83 66.35 43.66 26.84 66.48 42.59 3 0 11.18 -999 ? C8 MES A 201 >ALA.A 15 23.15 66.26 39.12 22.82 67.38 38.13 22.98 66.82 38.63 2 0 8.72 -999 ? C5 MES A 201 >ILE.A 16 24.67 62.66 36.26 25.02 62.37 34.87 24.84 62.51 35.56 3 0 5.64 -999 ? C8 MES A 201 >GLN.A 17 27.09 61.15 40.63 28.70 61.36 41.98 27.90 61.26 41.30 2 0 10.03 -999 ? O3S MES A 201 >ASN.A 18 21.48 63.76 42.89 23.01 64.11 44.37 22.24 63.93 43.63 2 0 13.79 -999 ? C8 MES A 201 >GLU.A 19 19.86 58.70 39.49 18.84 56.84 39.71 19.35 57.77 39.60 2 0 13.78 -999 ? O3S MES A 201 >ASP~A 20 17.95 65.63 40.42 19.81 66.59 40.57 18.88 66.11 40.49 2 0 12.48 -999 ? C5 MES A 201 >PHE~A 21 18.23 62.85 34.79 19.13 60.30 35.52 18.68 61.58 35.16 3 0 10.92 -999 ? C8 MES A 201 >ASP~A 22 14.31 67.85 37.01 14.91 66.82 38.78 14.61 67.34 37.90 2 0 14.93 -999 ? C5 MES A 201 >THR~A 23 18.18 70.29 37.32 18.76 69.64 39.30 18.47 69.96 38.31 2 0 12.40 -999 ? C5 MES A 201 >LEU~A 24 21.02 67.39 34.72 22.71 66.47 33.71 21.87 66.93 34.21 3 0 6.62 -999 ? C5 MES A 201 >MET?A 25 18.88 70.13 31.87 18.91 67.43 30.32 18.90 68.78 31.09 2 0 8.61 -999 ? C5 MES A 201 >ASN~A 26 19.08 74.12 34.53 17.07 73.74 35.14 18.07 73.93 34.84 2 0 12.71 -999 ? C6 MES A 201 >TYR~A 27 24.03 72.92 34.22 24.23 73.55 36.93 24.13 73.23 35.58 3 0 7.44 -999 ? C6 MES A 201 >TYR^A 28 22.54 69.90 28.46 24.37 67.86 28.94 23.45 68.88 28.70 3 0 -4.78 -999 ? C5 MES A 201s >SER^A 29 20.92 74.61 25.57 21.41 74.21 23.24 21.16 74.40 24.40 2 0 11.52 -999 ? C6 MES A 201 >GLU^A 30 15.08 74.40 23.77 14.58 74.01 25.82 14.83 74.21 24.79 2 0 15.32 -999 ? C6 MES A 201 >ASP^A 31 19.01 73.51 19.41 20.38 75.12 19.57 19.69 74.32 19.49 2 0 14.99 -999 ? O1 MES A 201 >ALA^A 32 22.04 70.95 22.25 22.27 70.89 23.75 22.15 70.92 23.00 2 0 9.42 -999 ? C5 MES A 201 >VAL^A 33 23.49 67.63 21.12 24.32 68.28 19.21 23.90 67.96 20.17 3 0 11.23 -999 ? C5 MES A 201 >LEU^A 34 24.06 64.71 24.63 25.01 63.12 25.78 24.53 63.91 25.20 3 0 6.12 -999 ? O2S MES A 201 >VAL^A 35 26.97 61.96 22.21 28.69 61.94 20.86 27.83 61.95 21.54 3 0 8.31 -999 ? O2S MES A 201 >VAL~A 36 25.80 59.09 24.37 23.77 58.40 24.78 24.78 58.74 24.58 3 0 7.22 -999 ? O2S MES A 201 >LYS~A 37 28.08 56.52 22.72 24.99 51.90 22.58 26.54 54.21 22.65 2 0 13.10 -999 ? O2S MES A 201 >PRO~A 38 31.59 55.46 20.33 29.51 56.14 19.97 30.55 55.80 20.15 3 0 11.91 -999 ? O2S MES A 201 >GLY~A 39 26.98 56.32 16.53 26.90 56.46 17.35 26.94 56.39 16.94 1 0 14.65 -999 ? O2S MES A 201 >MET?A 40 24.36 57.54 18.94 21.92 55.70 21.19 23.14 56.62 20.07 2 0 12.57 -999 ? O2S MES A 201 >ILE^A 41 24.05 62.18 18.52 24.28 62.71 17.31 24.16 62.45 17.92 3 0 12.58 -999 ? O2S MES A 201 >ALA^A 42 20.61 62.86 21.31 20.44 62.60 22.80 20.53 62.73 22.05 2 0 10.48 -999 ? O2S MES A 201 >ARG^A 43 19.71 65.87 16.32 21.70 68.29 15.79 20.71 67.08 16.05 2 0 16.10 -999 ? C5 MES A 201 >GLY~A 44 17.20 68.70 22.02 17.74 68.18 22.41 17.47 68.44 22.21 1 0 13.59 -999 ? C5 MES A 201 >LYS~A 45 16.71 68.98 25.77 16.89 74.15 29.39 16.80 71.57 27.58 2 0 12.46 -999 ? C6 MES A 201 >GLU~A 46 11.76 65.20 25.28 9.75 65.55 24.60 10.75 65.38 24.94 2 0 18.90 -999 ? C5 MES A 201 >GLU~A 47 15.40 63.38 21.30 16.30 63.17 19.38 15.85 63.28 20.34 2 0 15.87 -999 ? O2S MES A 201 >ILE~A 48 19.82 65.66 26.06 21.04 66.45 25.89 20.43 66.05 25.97 3 0 8.68 -999 ? C5 MES A 201 >LYS~A 49 17.06 64.05 29.17 13.13 66.77 33.23 15.10 65.41 31.20 2 0 14.60 -999 ? C5 MES A 201 >LYS~A 50 15.77 60.64 28.11 12.32 59.04 23.72 14.05 59.84 25.92 2 0 17.34 -999 ? O2S MES A 201 >ALA~A 51 19.28 59.51 27.17 20.22 60.27 26.25 19.75 59.89 26.71 2 0 8.99 -999 ? O2S MES A 201 >PHE~A 52 21.90 62.36 30.90 24.15 63.81 30.09 23.03 63.08 30.49 3 0 5.28 -999 ? O2S MES A 201 >ILE~A 53 16.14 58.96 32.13 14.85 59.42 32.62 15.50 59.19 32.38 3 0 13.34 -999 ? O2S MES A 201 >THR~A 54 18.17 55.50 30.16 17.58 54.97 28.13 17.88 55.24 29.15 2 0 13.03 -999 ? O2S MES A 201 >ILE~A 55 22.99 55.84 29.78 23.45 56.79 28.88 23.22 56.32 29.33 3 0 7.82 -999 ? O2S MES A 201 >ALA~A 56 21.35 56.06 34.34 20.00 56.40 34.95 20.67 56.23 34.65 2 0 10.97 -999 ? O3S MES A 201 >ASN~A 57 20.69 51.73 36.08 19.07 52.09 34.69 19.88 51.91 35.38 2 0 14.09 -999 ? O3S MES A 201 >TYR~A 58 24.64 51.33 31.85 23.04 49.96 30.00 23.84 50.64 30.92 3 0 12.10 -999 ? O3S MES A 201 >PHE~A 59 29.72 50.94 38.32 32.02 51.26 39.88 30.87 51.10 39.10 3 0 12.62 -999 ? O3S MES A 201 >ASN~A 60 33.32 50.72 34.71 33.90 50.11 32.74 33.61 50.42 33.72 2 0 12.21 -999 ? O3S MES A 201 >HIS~A 61 33.84 44.30 37.92 33.70 42.85 39.44 33.77 43.57 38.68 3 0 19.56 -999 ? O3S MES A 201 >HIS~A 62 38.40 47.76 40.66 40.10 48.41 41.70 39.25 48.09 41.18 3 0 19.00 -999 ? O3S MES A 201 >ILE~A 63 35.98 52.17 36.83 37.07 52.41 35.88 36.52 52.29 36.35 3 0 12.43 -999 ? O3S MES A 201 >VAL~A 64 37.82 55.24 39.74 39.60 55.55 40.98 38.71 55.39 40.36 3 0 13.96 -999 ? O3S MES A 201 >PRO~A 65 35.01 58.13 38.22 37.16 57.72 37.92 36.08 57.93 38.07 3 0 9.76 -999 ? O3S MES A 201 >THR^A 66 39.34 61.40 38.33 40.96 60.92 39.72 40.15 61.16 39.03 2 0 13.97 -999 ? O1S MES A 201 >GLN^A 67 39.01 67.46 36.69 37.96 67.54 34.83 38.48 67.50 35.76 2 0 8.93 -999 ? C2 MES A 201 >GLY^A 68 42.57 65.59 34.97 41.99 66.14 34.79 42.28 65.86 34.88 1 0 12.95 -999 ? O1S MES A 201 >LYS^A 69 44.22 68.15 32.72 48.53 70.52 30.22 46.37 69.34 31.47 2 0 18.39 -999 ? C2 MES A 201 >MET?A 70 41.72 70.49 31.09 38.03 71.99 32.56 39.88 71.24 31.83 2 0 8.93 -999 ? C2 MES A 201 >ILE^A 71 43.15 72.64 27.07 44.38 72.70 26.30 43.77 72.67 26.69 3 0 14.66 -999 ? C2 MES A 201 >LEU^A 72 39.35 76.63 28.50 38.11 76.00 30.14 38.73 76.31 29.32 3 0 11.78 -999 ? C2 MES A 201 >LEU^A 73 40.02 76.62 22.74 41.91 75.76 22.17 40.96 76.19 22.45 3 0 12.38 -999 ? O1S MES B 201 >GLU^A 74 36.48 82.38 25.73 36.27 83.22 27.71 36.38 82.80 26.72 2 0 15.97 -999 ? O1 MES A 201 >ALA^A 75 36.46 82.40 21.29 36.38 81.59 20.00 36.42 82.00 20.64 2 0 12.15 -999 ? C2 MES B 201 >GLY~A 76 34.21 85.06 22.74 34.10 84.27 22.78 34.15 84.66 22.76 1 0 16.66 -999 ? C2 MES B 201 >ASP~A 77 29.92 83.81 21.01 27.88 83.42 21.30 28.90 83.61 21.16 2 0 16.85 -999 ? O1 MES A 201 >THR^A 78 31.58 79.97 22.47 31.62 79.37 20.42 31.60 79.67 21.45 2 0 13.93 -999 ? O1 MES B 201 >VAL^A 79 34.20 77.85 24.29 34.81 78.32 26.31 34.50 78.09 25.30 3 0 11.48 -999 ? O1 MES A 201 >LEU^A 80 36.65 74.25 22.06 37.14 72.27 21.31 36.90 73.26 21.68 3 0 12.00 -999 ? C2 MES A 201 >VAL^A 81 36.72 72.45 26.42 35.77 72.62 28.35 36.25 72.54 27.39 3 0 7.94 -999 ? C2 MES A 201 >LEU^A 82 40.53 69.74 25.45 40.50 70.43 23.45 40.52 70.09 24.45 3 0 11.94 -999 ? C2 MES A 201 >SER^A 83 38.70 67.70 29.50 37.36 66.98 31.39 38.03 67.34 30.44 2 0 7.25 -999 ? C2 MES A 201 >GLN^A 84 43.06 63.54 30.85 44.98 63.91 31.67 44.02 63.72 31.26 2 0 14.29 -999 ? O1S MES A 201 >THR^A 85 39.49 62.17 32.71 37.34 62.00 32.87 38.41 62.08 32.79 2 0 7.08 -999 ? O1S MES A 201 >LEU^A 86 42.78 60.12 35.48 44.57 61.25 35.02 43.68 60.69 35.25 3 0 13.96 -999 ? O1S MES A 201 >LEU~A 87 40.65 55.03 34.03 39.34 53.32 33.82 40.00 54.18 33.93 3 0 13.06 -999 ? O3S MES A 201 >ASP~A 88 43.91 53.90 37.58 43.02 52.33 36.50 43.47 53.11 37.04 2 0 17.06 -999 ? O3S MES A 201 >MET?A 98 44.05 55.03 31.32 43.66 52.01 30.37 43.86 53.52 30.85 2 0 16.82 -999 ? O1S MES A 201 >GLU^A 99 44.40 59.10 28.90 45.66 60.70 28.43 45.03 59.90 28.67 2 0 15.14 -999 ? O1S MES A 201 >ARG^A 100 36.13 58.32 28.77 33.01 58.63 29.25 34.57 58.47 29.01 2 0 4.88 -999 ? O1S MES A 201 >ARG^A 101 43.64 63.11 25.58 46.64 62.79 25.31 45.14 62.95 25.45 2 0 16.61 -999 ? O1S MES A 201 >ALA^A 102 36.56 64.62 25.83 35.44 64.48 26.84 36.00 64.55 26.33 2 0 6.03 -999 ? O1S MES A 201 >THR^A 103 35.50 67.72 23.89 36.03 67.00 21.94 35.77 67.36 22.92 2 0 10.20 -999 ? C2 MES A 201 >TYR^A 104 32.59 68.67 27.42 32.99 66.28 28.81 32.79 67.47 28.12 3 0 -3.39 -999 ? C2 MES A 201s >VAL^A 105 31.37 73.11 23.65 31.51 73.33 21.50 31.44 73.22 22.58 3 0 8.85 -999 ? O1 MES A 201 >PHE^A 106 30.16 74.73 28.06 30.26 72.37 29.53 30.21 73.55 28.80 3 0 -4.74 -999 ? O1 MES A 201s >LYS^A 107 27.94 78.90 24.64 24.93 78.41 20.66 26.44 78.65 22.65 2 0 13.92 -999 ? O1 MES A 201 >LYS^A 108 27.38 81.88 26.97 31.33 85.58 29.56 29.35 83.73 28.26 2 0 16.62 -999 ? O1 MES A 201 >ASN~A 109 22.57 82.31 27.18 22.50 82.28 29.32 22.53 82.29 28.25 2 0 14.60 -999 ? C6 MES A 201 >ALA~A 110 22.51 86.62 27.20 21.16 87.17 26.76 21.84 86.89 26.98 2 0 19.99 -999 ? C6 MES A 201 >GLN~A 111 19.76 84.98 31.43 19.10 85.19 29.40 19.43 85.09 30.42 2 0 18.67 -999 ? C6 MES A 201 >GLY~A 112 25.88 85.31 31.06 25.36 84.69 31.12 25.62 85.00 31.09 1 0 16.56 -999 ? C6 MES A 201 >GLU~A 113 23.00 81.37 31.98 21.37 80.29 32.78 22.19 80.83 32.38 2 0 13.34 -999 ? C6 MES A 201 >TRP^A 114 30.37 80.81 30.81 31.43 81.18 27.04 30.90 81.00 28.93 3 0 12.07 -999 ? O1 MES A 201 >LEU^A 115 23.97 76.67 28.00 22.29 77.58 28.99 23.13 77.12 28.49 3 0 9.92 -999 ? C6 MES A 201 >CYH^A 116 26.38 73.15 26.96 27.50 70.61 26.77 26.94 71.88 26.87 2 0 4.02 -999 ? O1 MES A 201 >VAL^A 117 25.69 72.90 23.21 25.75 74.87 22.28 25.72 73.89 22.75 3 0 9.43 -999 ? O1 MES A 201 >ILE^A 118 28.73 70.18 20.94 28.99 70.19 19.51 28.86 70.18 20.23 3 0 9.92 -999 ? O1 MES A 201 >ASP^A 119 27.45 66.93 25.73 28.11 65.78 27.41 27.78 66.35 26.57 2 0 -3.30 -999 ? C3 MES A 201s >ASN^A 120 31.51 64.91 21.80 32.76 63.39 21.04 32.13 64.15 21.42 2 0 9.50 -999 ? O1S MES A 201 >SER~A 121 32.52 62.76 26.04 30.80 61.14 26.59 31.66 61.95 26.32 2 0 -4.11 -999 ? O1S MES A 201s >TYR~A 122 32.87 58.95 23.02 31.04 57.17 24.14 31.96 58.06 23.58 3 0 8.35 -999 ? O1S MES A 201 >GLY~A 123 36.40 63.66 21.82 36.06 63.01 21.46 36.23 63.33 21.64 1 0 10.22 -999 ? O1S MES A 201 >THR~A 124 38.42 62.83 18.70 40.24 64.03 18.73 39.33 63.43 18.71 2 0 13.77 -999 ? O1S MES B 201 >ASP~A 125 38.07 58.61 21.13 39.81 58.94 22.31 38.94 58.78 21.72 2 0 12.67 -999 ? O1S MES A 201 >LEU~A 126 33.97 60.45 17.85 32.00 60.41 18.70 32.98 60.43 18.27 3 0 12.48 -999 ? O1S MES A 201 >ILE~A 127 38.07 60.05 14.31 38.69 61.04 13.42 38.38 60.55 13.86 3 0 14.76 -999 ? C6 MES B 201 >GLY~A 128 38.94 56.00 15.43 38.21 56.14 15.74 38.57 56.07 15.58 1 0 18.30 -999 ? O1S MES A 201 >MET?B 1 26.58 70.28 5.36 24.93 66.47 4.43 25.75 68.38 4.90 2 0 17.86 -999 ? O1 MES B 201 >GLU~B 2 30.89 65.79 6.00 31.02 63.79 5.35 30.96 64.79 5.68 2 0 14.76 -999 ? C6 MES B 201 >GLN~B 3 30.48 67.57 0.31 32.43 67.90 -0.52 31.45 67.73 -0.11 2 0 14.43 -999 ? O1 MES B 201 >GLN~B 4 28.62 73.55 3.89 26.83 74.66 3.92 27.72 74.10 3.91 2 0 13.65 -999 ? O1 MES B 201 >LEU~B 5 32.25 72.09 6.84 31.34 73.12 8.48 31.80 72.60 7.66 3 0 8.36 -999 ? O1 MES B 201 >LYS~B 6 35.04 70.35 3.93 34.40 64.59 3.77 34.72 67.47 3.85 2 0 12.99 -999 ? C6 MES B 201 >ASP~B 7 33.84 73.11 0.11 33.44 71.60 -1.37 33.64 72.36 -0.63 2 0 12.93 -999 ? O1 MES B 201 >ILE~B 8 34.95 76.14 4.51 34.17 77.13 5.22 34.56 76.63 4.86 3 0 6.56 -999 ? O1 MES B 201 >ILE~B 9 38.71 72.32 5.32 38.90 72.49 6.77 38.81 72.41 6.04 3 0 -4.36 -999 ? C5 MES B 201s >SER~B 10 40.22 73.24 1.35 38.33 72.97 -0.16 39.28 73.10 0.59 2 0 9.75 -999 ? C5 MES B 201 >ALA~B 11 39.42 76.81 0.38 38.08 77.49 0.58 38.75 77.15 0.48 2 0 8.74 -999 ? C3 MES B 201 >CYH~B 12 41.50 77.94 3.37 39.60 78.72 5.26 40.55 78.33 4.32 2 0 4.26 -999 ? C3 MES B 201 >ASP~B 13 43.84 73.80 2.71 45.46 72.55 3.21 44.65 73.18 2.96 2 0 5.45 -999 ? O3S MES B 201 >LEU~B 14 43.63 76.62 -1.69 44.10 76.43 -3.80 43.87 76.52 -2.74 3 0 11.18 -999 ? C7 MES B 201 >ALA~B 15 44.40 80.37 0.54 43.26 80.96 1.37 43.83 80.66 0.95 2 0 8.49 -999 ? C3 MES B 201 >ILE~B 16 47.38 78.50 3.83 47.47 78.18 5.26 47.42 78.34 4.55 3 0 5.67 -999 ? C8 MES B 201 >GLN~B 17 48.85 75.48 -0.18 48.48 73.84 -1.48 48.67 74.66 -0.83 2 0 10.24 -999 ? O3S MES B 201 >ASN~B 18 47.53 81.28 -3.04 47.07 79.73 -4.46 47.30 80.51 -3.75 2 0 14.01 -999 ? C7 MES B 201 >GLU~B 19 52.42 82.27 0.82 54.44 82.93 0.75 53.43 82.60 0.79 2 0 13.73 -999 ? O2S MES B 201 >ASP~B 20 46.08 85.25 -1.01 44.83 83.55 -1.18 45.46 84.40 -1.10 2 0 12.31 -999 ? C3 MES B 201 >PHE~B 21 48.21 84.95 4.88 50.60 83.56 4.46 49.40 84.26 4.67 3 0 10.25 -999 ? O2S MES B 201 >ASP~B 22 44.24 89.49 1.90 45.30 88.58 0.29 44.77 89.03 1.10 2 0 14.86 -999 ? C3 MES B 201 >THR~B 23 41.17 86.12 1.56 41.93 85.29 -0.31 41.55 85.71 0.62 2 0 12.27 -999 ? C3 MES B 201 >LEU~B 24 43.24 83.00 4.62 43.75 81.25 5.81 43.49 82.13 5.22 3 0 6.57 -999 ? C3 MES B 201 >MET?B 25 40.67 85.82 7.02 43.16 85.48 8.85 41.91 85.65 7.94 2 0 8.78 -999 ? C3 MES B 201 >ASN~B 26 37.01 86.09 3.94 37.79 87.95 3.24 37.40 87.02 3.59 2 0 12.70 -999 ? C2 MES B 201 >TYR~B 27 37.24 81.06 4.68 36.85 80.78 1.93 37.04 80.92 3.30 3 0 7.82 -999 ? C2 MES B 201 >TYR^B 28 39.89 82.43 10.66 41.65 80.26 10.52 40.77 81.35 10.59 3 0 -4.48 -999 ? C2 MES B 201s >SER^B 29 35.30 85.06 12.90 35.34 84.70 15.29 35.32 84.88 14.10 2 0 10.78 -999 ? C2 MES B 201 >GLU^B 30 36.37 90.89 14.36 37.00 91.21 12.35 36.68 91.05 13.35 2 0 14.78 -999 ? C2 MES B 201 >ASP^B 31 36.09 87.23 19.01 34.29 86.14 18.73 35.19 86.69 18.87 2 0 14.28 -999 ? C2 MES B 201 >ALA^B 32 38.32 83.58 16.67 38.47 83.21 15.22 38.39 83.39 15.95 2 0 8.64 -999 ? C2 MES B 201 >VAL^B 33 41.21 81.66 18.24 40.23 81.12 20.10 40.72 81.39 19.17 3 0 10.72 -999 ? C2 MES B 201 >LEU^B 34 44.31 80.31 15.10 45.79 79.04 14.17 45.05 79.67 14.64 3 0 6.51 -999 ? O2S MES B 201 >VAL^B 35 46.22 77.18 17.98 45.80 75.63 19.44 46.01 76.40 18.71 3 0 8.07 -999 ? O1S MES B 201 >VAL~B 36 49.47 77.64 16.06 50.50 79.50 15.59 49.99 78.57 15.82 3 0 7.13 -999 ? O2S MES B 201 >LYS~B 37 51.39 75.07 18.13 56.48 77.34 18.59 53.93 76.20 18.36 2 0 12.82 -999 ? O2S MES B 201 >PRO~B 38 51.54 71.65 20.83 51.21 73.83 21.01 51.38 72.74 20.92 3 0 11.83 -999 ? O1S MES B 201 >GLY~B 39 51.22 76.64 24.23 51.16 76.68 23.40 51.19 76.66 23.81 1 0 13.87 -999 ? O1 MES C 201 >MET?B 40 50.74 79.25 21.55 53.22 80.88 18.85 51.98 80.06 20.20 2 0 11.96 -999 ? O2S MES B 201 >ILE^B 41 46.20 80.37 21.46 45.53 80.34 22.61 45.87 80.35 22.04 3 0 12.64 -999 ? O1S MES B 201 >ALA^B 42 46.42 83.65 18.40 46.86 83.66 16.95 46.64 83.66 17.68 2 0 10.61 -999 ? O2S MES B 201 >ARG^B 43 43.37 84.98 23.09 40.39 83.88 23.37 41.88 84.43 23.23 2 0 15.57 -999 ? C2 MES B 201 >GLY~B 44 41.43 87.95 16.86 41.86 87.30 16.56 41.64 87.63 16.71 1 0 13.26 -999 ? C2 MES B 201 >LYS~B 45 41.58 88.22 13.07 36.84 88.65 8.89 39.21 88.43 10.98 2 0 12.04 -999 ? C2 MES B 201 >GLU~B 46 46.14 92.44 13.70 46.10 94.53 14.21 46.12 93.49 13.96 2 0 19.06 -999 ? C2 MES B 201 >GLU~B 47 46.83 88.85 18.06 46.70 88.09 20.05 46.77 88.47 19.06 2 0 15.99 -999 ? O2S MES B 201 >ILE~B 48 44.29 84.60 13.33 43.27 83.54 13.49 43.78 84.07 13.41 3 0 8.85 -999 ? C2 MES B 201 >LYS~B 49 46.69 86.77 10.27 45.12 90.77 5.67 45.91 88.77 7.97 2 0 14.66 -999 ? C3 MES B 201 >LYS~B 50 50.16 87.50 11.61 51.89 90.90 15.96 51.03 89.20 13.78 2 0 16.99 -999 ? O2S MES B 201 >ALA~B 51 50.52 83.96 12.90 49.52 83.23 13.77 50.02 83.59 13.33 2 0 8.75 -999 ? O2S MES B 201 >PHE~B 52 47.62 81.56 9.02 45.72 79.66 9.77 46.67 80.61 9.40 3 0 -4.87 -999 ? C8 MES B 201s >ILE~B 53 52.12 86.55 7.87 51.96 87.85 7.25 52.04 87.20 7.56 3 0 12.67 -999 ? O2S MES B 201 >THR~B 54 54.93 84.12 10.30 55.36 84.75 12.36 55.15 84.44 11.33 2 0 12.42 -999 ? O2S MES B 201 >ILE~B 55 53.71 79.45 10.91 52.60 79.21 11.73 53.16 79.33 11.32 3 0 7.12 -999 ? O2S MES B 201 >ALA~B 56 54.19 80.77 6.28 54.22 82.09 5.53 54.20 81.43 5.90 2 0 10.45 -999 ? O2S MES B 201 >ASN~B 57 58.79 80.44 5.75 59.33 81.40 7.58 59.06 80.92 6.67 2 0 13.61 -999 ? O2S MES B 201 >TYR~B 58 58.70 78.72 11.56 60.55 80.03 13.22 59.63 79.38 12.39 3 0 13.21 -999 ? O2S MES B 201 >PHE~B 59 53.92 74.59 9.90 53.42 73.75 12.55 53.67 74.17 11.23 3 0 6.81 -999 ? O2S MES B 201 >ASN~B 60 57.64 72.46 4.34 57.70 71.74 2.29 57.67 72.10 3.31 2 0 13.38 -999 ? O3S MES B 201 >HIS~B 61 51.65 75.15 3.88 51.17 76.43 5.47 51.41 75.79 4.68 3 0 6.73 -999 ? O2S MES B 201 >HIS~B 62 54.46 73.11 -0.99 54.80 75.18 -1.19 54.63 74.14 -1.09 3 0 12.85 -999 ? O3S MES B 201 >ILE~B 63 53.38 68.32 3.28 54.47 67.79 4.12 53.93 68.05 3.70 3 0 10.92 -999 ? O3S MES B 201 >VAL~B 64 48.97 68.03 1.07 48.11 67.29 -0.80 48.54 67.66 0.14 3 0 10.71 -999 ? O3S MES B 201 >PRO~B 65 47.08 67.64 4.98 48.07 66.26 3.55 47.58 66.95 4.26 3 0 8.27 -999 ? O3S MES B 201 >THR^B 66 45.15 63.25 2.98 45.39 61.44 1.80 45.27 62.34 2.39 2 0 14.16 -999 ? O3S MES B 201 >GLN^B 67 39.19 64.94 4.04 39.12 66.19 5.77 39.15 65.57 4.90 2 0 9.11 -999 ? C5 MES B 201 >GLY^B 68 40.17 61.28 6.17 39.74 61.99 6.25 39.96 61.64 6.21 1 0 13.49 -999 ? C5 MES B 201 >LYS^B 69 37.18 60.44 8.33 33.76 56.96 10.94 35.47 58.70 9.63 2 0 18.79 -999 ? C6 MES B 201 >MET?B 70 35.29 63.50 9.51 34.65 67.28 7.73 34.97 65.39 8.62 2 0 9.32 -999 ? C6 MES B 201 >ILE^B 71 32.57 62.92 13.41 32.22 61.84 14.24 32.39 62.38 13.83 3 0 14.97 -999 ? C6 MES B 201 >LEU^B 72 29.61 67.27 11.31 30.58 68.20 9.64 30.09 67.74 10.47 3 0 12.07 -999 ? C6 MES B 201 >LEU^B 73 29.06 67.23 17.08 29.47 65.28 17.87 29.26 66.26 17.48 3 0 12.65 -999 ? C3 MES A 201 >GLU^B 74 24.35 71.47 13.26 23.79 71.64 11.20 24.07 71.56 12.23 2 0 16.19 -999 ? O1 MES B 201 >ALA^B 75 24.03 71.99 17.67 24.74 72.03 19.01 24.39 72.01 18.34 2 0 12.29 -999 ? O1 MES A 201 >GLY~B 76 21.99 74.56 15.82 22.80 74.50 15.82 22.39 74.53 15.82 1 0 16.89 -999 ? O1 MES A 201 >ASP~B 77 23.98 78.68 17.26 24.77 80.58 16.84 24.38 79.63 17.05 2 0 17.02 -999 ? O1 MES B 201 >THR^B 78 27.48 76.14 16.29 27.91 76.22 18.39 27.69 76.18 17.34 2 0 13.76 -999 ? O1 MES A 201 >VAL^B 79 29.14 72.96 14.95 28.74 72.29 12.92 28.94 72.63 13.94 3 0 11.79 -999 ? O1 MES B 201 >LEU^B 80 31.97 70.11 17.72 33.79 69.36 18.75 32.88 69.73 18.24 3 0 12.04 -999 ? C6 MES B 201 >VAL^B 81 34.07 69.25 13.57 34.22 70.00 11.53 34.15 69.62 12.55 3 0 8.16 -999 ? C6 MES B 201 >LEU^B 82 35.81 65.05 15.03 35.01 65.42 17.00 35.41 65.24 16.02 3 0 12.16 -999 ? C6 MES B 201 >SER^B 83 38.48 66.03 11.09 39.62 66.98 9.16 39.05 66.51 10.13 2 0 7.62 -999 ? C5 MES B 201 >GLN^B 84 41.78 60.85 10.55 41.12 58.99 9.83 41.45 59.92 10.19 2 0 15.46 -999 ? C5 MES B 201 >THR^B 85 43.98 63.88 8.49 44.58 65.90 8.18 44.28 64.89 8.33 2 0 8.14 -999 ? O3S MES B 201 >LEU^B 86 45.52 59.99 6.19 44.03 58.53 6.72 44.77 59.26 6.45 3 0 14.84 -999 ? O3S MES B 201 >LEU~B 87 50.83 61.21 7.89 52.76 62.16 8.17 51.79 61.69 8.03 3 0 13.52 -999 ? O3S MES B 201 >ASP~B 88 51.48 57.41 4.78 53.13 58.06 5.94 52.31 57.73 5.36 2 0 17.55 -999 ? O3S MES B 201 >MET?B 98 49.92 58.15 10.90 53.05 58.08 12.03 51.49 58.12 11.47 2 0 17.68 -999 ? O3S MES B 201 >GLU^B 99 45.70 58.89 12.97 43.85 58.06 13.43 44.78 58.47 13.20 2 0 16.46 -999 ? O1S MES B 201 >ARG^B 100 48.11 67.03 13.09 48.52 69.85 11.77 48.31 68.44 12.43 2 0 5.61 -999 ? O1S MES B 201 >ARG^B 101 41.74 60.76 15.87 41.42 57.82 16.45 41.58 59.29 16.16 2 0 17.75 -999 ? O1S MES B 201 >ALA^B 102 41.69 67.91 14.87 42.13 68.89 13.78 41.91 68.40 14.33 2 0 6.80 -999 ? O1S MES B 201 >THR^B 103 38.74 69.75 16.40 39.18 69.31 18.43 38.96 69.53 17.42 2 0 10.16 -999 ? C6 MES B 201 >TYR^B 104 38.67 72.42 12.55 41.02 71.41 11.40 39.85 71.91 11.98 3 0 -3.49 -999 ? C6 MES B 201s >VAL^B 105 34.33 74.85 15.76 33.91 74.97 17.87 34.12 74.91 16.82 3 0 9.11 -999 ? C6 MES B 201 >PHE^B 106 33.32 75.93 11.16 35.70 75.23 9.90 34.51 75.58 10.53 3 0 -4.94 -999 ? O1 MES B 201s >LYS^B 107 29.43 79.24 13.95 30.28 82.47 17.63 29.86 80.85 15.79 2 0 13.91 -999 ? O1 MES B 201 >LYS^B 108 26.83 80.14 11.29 22.57 76.76 8.80 24.70 78.45 10.04 2 0 16.76 -999 ? O1 MES B 201 >ASN~B 109 27.38 84.91 10.63 27.59 84.77 8.52 27.48 84.84 9.57 2 0 14.72 -999 ? O1 MES B 201 >ALA~B 110 23.18 85.77 10.21 22.86 87.24 10.49 23.02 86.50 10.35 2 0 20.01 -999 ? O1 MES B 201 >GLN~B 111 25.68 87.72 5.95 25.46 88.63 7.87 25.57 88.18 6.91 2 0 18.74 -999 ? C2 MES B 201 >GLY~B 112 24.09 81.87 6.80 24.80 82.24 6.75 24.44 82.05 6.78 1 0 16.54 -999 ? O1 MES B 201 >GLU~B 113 28.62 83.79 6.05 30.07 85.08 5.21 29.34 84.44 5.63 2 0 13.52 -999 ? C2 MES B 201 >TRP^B 114 27.52 76.61 7.87 26.67 76.06 11.66 27.09 76.33 9.77 3 0 12.22 -999 ? O1 MES B 201 >LEU^B 115 32.69 82.34 10.47 32.23 84.04 9.27 32.46 83.19 9.87 3 0 9.84 -999 ? C2 MES B 201 >CYH^B 116 35.56 79.39 12.04 37.86 77.88 12.49 36.71 78.64 12.26 2 0 3.95 -999 ? C2 MES B 201 >VAL^B 117 35.64 80.41 15.73 33.63 80.84 16.48 34.64 80.62 16.11 3 0 9.40 -999 ? C2 MES B 201 >ILE^B 118 37.50 77.14 18.52 37.32 77.06 19.94 37.41 77.10 19.23 3 0 10.04 -999 ? C6 MES B 201 >ASP^B 119 41.33 77.28 13.96 42.41 76.23 12.44 41.87 76.75 13.20 2 0 -3.35 -999 ? N4 MES B 201s >ASN^B 120 42.14 73.32 18.37 43.32 71.90 19.41 42.73 72.61 18.89 2 0 8.97 -999 ? O1S MES B 201 >SER~B 121 44.35 71.44 14.45 46.33 72.73 13.86 45.34 72.09 14.16 2 0 -3.48 -999 ? O1S MES B 201s >TYR~B 122 47.77 70.69 17.82 49.94 72.03 16.70 48.86 71.36 17.26 3 0 7.86 -999 ? O1S MES B 201 >GLY~B 123 42.39 68.26 18.89 43.07 68.53 19.28 42.73 68.40 19.08 1 0 10.33 -999 ? O1S MES B 201 >THR~B 124 42.54 66.50 22.25 41.00 64.96 22.25 41.77 65.73 22.25 2 0 13.18 -999 ? O1S MES A 201 >ASP~B 125 46.92 65.72 20.21 46.30 64.01 19.11 46.61 64.87 19.66 2 0 13.15 -999 ? O1S MES B 201 >LEU~B 126 45.70 70.46 22.93 46.21 72.29 21.91 45.95 71.37 22.42 3 0 11.84 -999 ? O1S MES B 201 >ILE~B 127 45.01 66.75 26.82 43.87 66.42 27.63 44.44 66.58 27.23 3 0 14.48 -999 ? O1S MES A 201 >GLY~B 128 48.82 64.94 26.13 48.86 65.66 25.76 48.84 65.30 25.94 1 0 18.18 -999 ? O1S MES B 201 >MET?C 1 58.84 70.23 26.33 60.93 66.67 25.50 59.88 68.45 25.91 2 0 17.67 -999 ? C6 MES C 201 >GLU~C 2 64.95 71.14 27.25 66.68 70.08 26.67 65.81 70.61 26.96 2 0 14.58 -999 ? C6 MES C 201 >GLN~C 3 63.53 71.88 21.50 64.42 73.65 20.72 63.97 72.77 21.11 2 0 14.14 -999 ? C6 MES C 201 >GLN~C 4 57.40 73.81 24.81 55.43 73.00 24.74 56.41 73.40 24.77 2 0 13.62 -999 ? O1 MES C 201 >LEU~C 5 60.57 75.89 27.90 59.14 75.74 29.49 59.85 75.82 28.70 3 0 8.37 -999 ? C6 MES C 201 >LYS~C 6 63.72 77.17 25.11 68.06 73.33 25.12 65.89 75.25 25.11 2 0 12.81 -999 ? C6 MES C 201 >ASP~C 7 60.95 77.83 21.21 61.99 76.64 19.79 61.47 77.24 20.50 2 0 12.66 -999 ? O1 MES C 201 >ILE~C 8 58.94 80.45 25.54 57.64 80.38 26.16 58.29 80.42 25.85 3 0 6.36 -999 ? O1 MES C 201 >ILE~C 9 64.19 81.32 26.58 64.11 81.55 28.03 64.15 81.44 27.31 3 0 -4.15 -999 ? C5 MES C 201s >SER~C 10 64.50 83.10 22.65 63.71 81.43 21.07 64.11 82.26 21.86 2 0 9.63 -999 ? O1 MES C 201 >ALA~C 11 61.19 84.50 21.52 59.84 83.78 21.62 60.52 84.14 21.57 2 0 8.60 -999 ? O1 MES C 201 >CYH~C 12 61.31 86.84 24.55 59.53 85.71 26.40 60.42 86.28 25.47 2 0 4.26 -999 ? C2 MES C 201 >ASP~C 13 66.04 86.37 24.09 67.98 86.94 24.65 67.01 86.66 24.37 2 0 6.27 -999 ? O1S MES C 201 >LEU~C 14 63.85 87.83 19.58 64.36 88.12 17.51 64.11 87.98 18.54 3 0 11.66 -999 ? C3 MES C 201 >ALA~C 15 61.10 90.63 21.67 59.93 90.05 22.44 60.51 90.34 22.06 2 0 8.76 -999 ? C3 MES C 201 >ILE~C 16 64.23 91.95 25.14 64.46 91.85 26.58 64.35 91.90 25.86 3 0 5.74 -999 ? O3S MES C 201 >GLN~C 17 67.70 91.44 21.25 68.88 90.20 20.01 68.29 90.82 20.63 2 0 10.90 -999 ? O1S MES C 201 >ASN~C 18 62.33 93.74 18.17 63.38 92.47 16.79 62.86 93.10 17.48 2 0 14.57 -999 ? C3 MES C 201 >GLU~C 19 64.18 98.29 22.12 64.82 100.33 22.10 64.50 99.31 22.11 2 0 14.02 -999 ? O3S MES C 201 >ASP~C 20 58.17 94.84 20.03 58.84 92.84 19.89 58.50 93.84 19.96 2 0 12.54 -999 ? C3 MES C 201 >PHE~C 21 59.38 96.38 25.99 61.91 97.54 25.70 60.65 96.96 25.85 3 0 10.21 -999 ? O3S MES C 201 >ASP~C 22 53.51 95.77 22.76 54.93 96.12 21.21 54.22 95.95 21.99 2 0 15.15 -999 ? C3 MES C 201 >THR~C 23 54.52 91.31 22.45 55.71 91.44 20.64 55.12 91.38 21.54 2 0 12.59 -999 ? C3 MES C 201 >LEU~C 24 58.12 91.20 25.67 59.77 90.59 26.92 58.94 90.89 26.30 3 0 6.84 -999 ? C3 MES C 201 >MET?C 25 54.25 90.70 27.91 55.91 92.56 29.80 55.08 91.63 28.86 2 0 8.88 -999 ? C2 MES C 201 >ASN~C 26 52.01 87.88 24.72 50.96 89.59 23.99 51.49 88.74 24.35 2 0 12.72 -999 ? C2 MES C 201 >TYR~C 27 56.29 85.16 25.62 56.41 84.69 22.88 56.35 84.92 24.25 3 0 7.76 -999 ? O1 MES C 201 >TYR^C 28 56.38 88.12 31.61 59.16 88.24 31.59 57.77 88.18 31.60 3 0 -4.56 -999 ? C2 MES C 201s >SER^C 29 51.52 85.85 33.65 51.79 85.68 36.04 51.66 85.76 34.85 2 0 11.01 -999 ? C2 MES C 201 >GLU^C 30 47.32 90.11 34.94 47.54 90.82 32.94 47.43 90.47 33.94 2 0 14.90 -999 ? C2 MES C 201 >ASP^C 31 49.93 87.72 39.70 49.79 85.59 39.43 49.86 86.65 39.57 2 0 14.60 -999 ? C2 MES C 201 >ALA^C 32 54.31 87.46 37.53 54.75 87.39 36.08 54.53 87.43 36.81 2 0 8.86 -999 ? C2 MES C 201 >VAL^C 33 57.46 88.69 39.28 57.27 87.57 41.11 57.36 88.13 40.20 3 0 10.94 -999 ? C2 MES C 201 >LEU^C 34 60.49 90.44 36.24 62.43 90.91 35.43 61.46 90.68 35.83 3 0 6.15 -999 ? O2S MES C 201 >VAL^C 35 64.01 90.18 39.28 65.00 88.93 40.77 64.51 89.56 40.02 3 0 7.27 -999 ? O2S MES C 201 >VAL~C 36 65.61 93.13 37.47 64.72 95.05 36.98 65.17 94.09 37.22 3 0 6.80 -999 ? O2S MES C 201 >LYS~C 37 68.71 93.19 39.65 69.77 98.64 40.16 69.24 95.91 39.90 2 0 12.41 -999 ? O2S MES C 201 >PRO~C 38 71.48 91.32 42.48 69.51 92.32 42.55 70.49 91.82 42.52 3 0 10.56 -999 ? O2S MES C 201 >GLY~C 39 67.07 93.90 45.69 67.03 93.88 44.85 67.05 93.89 45.27 1 0 13.54 -999 ? O2S MES C 201 >MET?C 40 64.78 95.04 42.92 64.93 98.02 40.36 64.85 96.53 41.64 2 0 11.79 -999 ? O2S MES C 201 >ILE^C 41 61.26 92.00 42.65 60.86 91.42 43.78 61.06 91.71 43.21 3 0 11.89 -999 ? O2S MES C 201 >ALA^C 42 58.85 94.08 39.49 59.16 94.44 38.06 59.01 94.26 38.77 2 0 10.57 -999 ? O2S MES C 201 >ARG^C 43 55.26 92.42 43.90 54.90 89.29 44.18 55.08 90.86 44.04 2 0 15.71 -999 ? C2 MES C 201 >GLY~C 44 52.51 92.51 37.66 53.31 92.49 37.40 52.91 92.50 37.53 1 0 13.39 -999 ? C2 MES C 201 >LYS~C 45 52.57 92.80 33.89 49.62 89.22 29.59 51.09 91.01 31.74 2 0 12.19 -999 ? C2 MES C 201 >GLU~C 46 51.71 98.96 34.52 49.98 100.12 34.93 50.85 99.54 34.72 2 0 19.03 -999 ? C2 MES C 201 >GLU~C 47 54.85 97.46 39.00 55.33 96.90 41.00 55.09 97.18 40.00 2 0 15.97 -999 ? O2S MES C 201 >ILE~C 48 57.06 92.92 34.35 57.35 91.47 34.52 57.20 92.20 34.44 3 0 8.86 -999 ? C2 MES C 201 >LYS~C 49 56.80 96.13 31.29 52.82 97.22 26.56 54.81 96.68 28.92 2 0 14.93 -999 ? C2 MES C 201 >LYS~C 50 58.14 99.38 32.71 56.19 102.74 37.01 57.16 101.06 34.86 2 0 17.21 -999 ? O3S MES C 201 >ALA~C 51 61.20 97.61 34.10 61.18 96.38 34.97 61.19 96.99 34.53 2 0 9.00 -999 ? O3S MES C 201 >PHE~C 52 61.63 93.90 30.22 62.06 91.25 30.97 61.84 92.58 30.60 3 0 -4.69 -999 ? O3S MES C 201s >ILE~C 53 60.21 100.46 29.02 59.08 101.09 28.36 59.65 100.78 28.69 3 0 12.86 -999 ? O3S MES C 201 >THR~C 54 63.75 101.34 31.62 63.38 102.08 33.63 63.56 101.71 32.62 2 0 13.03 -999 ? O3S MES C 201 >ILE~C 55 66.80 97.64 32.35 66.32 96.59 33.14 66.56 97.12 32.75 3 0 7.93 -999 ? O3S MES C 201 >ALA~C 56 66.24 98.85 27.70 65.19 99.63 26.92 65.71 99.24 27.31 2 0 10.93 -999 ? O3S MES C 201 >ASN~C 57 69.82 101.87 26.30 68.08 103.07 26.55 68.95 102.47 26.43 2 0 14.55 -999 ? O3S MES C 201 >TYR~C 58 71.03 99.54 31.03 70.57 101.86 32.52 70.80 100.70 31.77 3 0 12.50 -999 ? O3S MES C 201 >PHE~C 59 74.62 94.53 24.98 75.59 92.00 24.23 75.11 93.26 24.61 3 0 10.66 -999 ? O1S MES C 201 >ASN~C 60 77.76 94.39 29.62 77.47 92.32 29.19 77.62 93.35 29.40 2 0 10.51 -999 ? O1S MES C 201 >HIS~C 61 82.17 97.43 24.73 83.59 97.40 23.17 82.88 97.42 23.95 3 0 18.79 -999 ? O1S MES C 201 >HIS~C 62 84.71 92.43 24.17 86.16 91.07 23.48 85.44 91.75 23.82 3 0 19.22 -999 ? O1S MES C 201 >ILE~C 63 79.61 90.64 27.33 80.02 89.50 28.25 79.82 90.07 27.79 3 0 12.47 -999 ? O1S MES C 201 >VAL~C 64 77.98 87.73 24.01 78.12 87.96 21.83 78.05 87.84 22.92 3 0 12.90 -999 ? O1S MES C 201 >PRO~C 65 74.22 86.42 25.76 76.27 85.59 25.60 75.25 86.00 25.68 3 0 9.33 -999 ? O1S MES C 201 >THR^C 66 75.32 81.43 24.65 76.97 80.59 23.51 76.14 81.01 24.08 2 0 14.09 -999 ? O1S MES C 201 >GLN^C 67 70.37 77.60 25.42 69.29 78.25 27.15 69.83 77.92 26.28 2 0 8.72 -999 ? C5 MES C 201 >GLY^C 68 73.85 76.15 27.66 73.02 76.21 27.72 73.43 76.18 27.69 1 0 13.15 -999 ? C5 MES C 201 >LYS^C 69 72.68 73.17 29.70 73.39 68.26 32.20 73.04 70.71 30.95 2 0 18.71 -999 ? C6 MES C 201 >MET?C 70 69.04 73.40 30.72 65.68 75.24 28.96 67.36 74.32 29.84 2 0 8.96 -999 ? C6 MES C 201 >ILE^C 71 67.79 70.77 34.52 68.43 69.83 35.38 68.11 70.30 34.95 3 0 14.89 -999 ? C6 MES C 201 >LEU^C 72 62.59 70.99 32.23 62.47 72.36 30.61 62.53 71.68 31.42 3 0 11.81 -999 ? C6 MES C 201 >LEU^C 73 62.10 70.39 38.00 63.89 69.51 38.85 62.99 69.95 38.43 3 0 12.31 -999 ? C8 MES D 201 >GLU^C 74 56.04 69.24 33.90 55.60 68.90 31.82 55.82 69.07 32.86 2 0 16.19 -999 ? C6 MES C 201 >ALA^C 75 55.27 69.12 38.28 55.61 69.69 39.66 55.44 69.40 38.97 2 0 12.42 -999 ? C6 MES D 201 >GLY~C 76 52.06 69.02 36.29 52.57 69.64 36.34 52.32 69.33 36.31 1 0 17.10 -999 ? C6 MES D 201 >ASP~C 77 49.86 73.01 37.79 48.85 74.81 37.43 49.36 73.91 37.61 2 0 17.22 -999 ? O1 MES C 201 >THR^C 78 54.01 74.35 37.04 54.13 74.76 39.15 54.07 74.56 38.09 2 0 14.01 -999 ? C6 MES D 201 >VAL^C 79 57.62 73.86 35.81 58.00 73.15 33.78 57.81 73.50 34.79 3 0 11.77 -999 ? C6 MES C 201 >LEU^C 80 61.49 74.43 38.71 63.12 75.38 39.81 62.30 74.90 39.26 3 0 12.09 -999 ? C6 MES C 201 >VAL^C 81 63.55 75.68 34.65 63.13 76.30 32.62 63.34 75.99 33.64 3 0 8.05 -999 ? C6 MES C 201 >LEU^C 82 67.90 74.60 36.30 67.09 74.13 38.17 67.50 74.37 37.24 3 0 12.22 -999 ? C6 MES C 201 >SER^C 83 68.85 77.44 32.44 68.79 79.01 30.56 68.82 78.23 31.50 2 0 7.22 -999 ? C5 MES C 201 >GLN^C 84 74.99 77.01 32.09 76.14 75.40 31.34 75.56 76.21 31.72 2 0 15.19 -999 ? C5 MES C 201 >THR^C 85 73.89 80.67 30.11 72.66 82.38 29.82 73.28 81.53 29.96 2 0 7.86 -999 ? O1S MES C 201 >LEU^C 86 78.01 79.67 27.90 78.29 77.57 28.38 78.15 78.62 28.14 3 0 14.53 -999 ? O1S MES C 201 >LEU~C 87 80.11 84.63 29.89 80.49 86.74 30.22 80.30 85.68 30.06 3 0 12.83 -999 ? O1S MES C 201 >ASP~C 88 83.70 83.02 26.86 84.10 84.71 28.07 83.90 83.86 27.47 2 0 16.94 -999 ? O1S MES C 201 >MET?C 98 81.96 82.00 32.87 83.78 84.27 34.19 82.87 83.14 33.53 2 0 16.89 -999 ? O1S MES C 201 >GLU^C 99 78.81 78.99 34.73 78.40 76.96 35.10 78.61 77.97 34.92 2 0 16.26 -999 ? O1S MES C 201 >ARG^C 100 73.63 85.72 34.86 71.63 87.76 33.53 72.63 86.74 34.20 2 0 4.81 -999 ? O1S MES C 201 >ARG^C 101 74.84 76.78 37.40 76.97 74.71 37.97 75.91 75.74 37.69 2 0 17.72 -999 ? C8 MES C 201 >ALA^C 102 69.07 81.01 36.33 68.59 81.97 35.27 68.83 81.49 35.80 2 0 6.73 -999 ? C8 MES C 201 >THR^C 103 65.80 79.68 37.71 66.35 79.71 39.79 66.08 79.69 38.75 2 0 10.50 -999 ? C6 MES C 201 >TYR^C 104 63.76 81.30 33.82 65.99 82.64 32.81 64.88 81.97 33.32 3 0 -3.77 -999 ? C6 MES C 201s >VAL^C 105 59.08 79.17 36.83 58.66 78.84 38.94 58.87 79.00 37.89 3 0 9.21 -999 ? C6 MES C 201 >PHE^C 106 57.81 79.12 32.15 59.85 80.68 31.02 58.83 79.90 31.59 3 0 5.09 -999 ? O1 MES C 201 >LYS^C 107 52.73 77.84 34.74 50.48 80.32 38.49 51.61 79.08 36.61 2 0 14.28 -999 ? O1 MES C 201 >LYS^C 108 50.57 76.35 31.98 50.87 71.02 29.25 50.72 73.68 30.62 2 0 16.75 -999 ? O1 MES C 201 >ASN~C 109 47.09 79.65 31.28 47.40 79.81 29.18 47.24 79.73 30.23 2 0 14.65 -999 ? O1 MES C 201 >ALA~C 110 43.92 76.82 30.64 42.56 77.43 30.89 43.24 77.12 30.76 2 0 15.40 -999 ? C2 MES A 201 >GLN~C 111 43.97 80.07 26.48 43.03 80.39 28.36 43.50 80.23 27.42 2 0 17.77 -999 ? C2 MES A 201 >GLY~C 112 47.73 75.30 27.32 47.85 76.10 27.31 47.79 75.70 27.32 1 0 16.45 -999 ? O1 MES C 201 >GLU~C 113 48.88 80.12 26.77 48.69 82.03 25.92 48.78 81.07 26.35 2 0 13.52 -999 ? O1 MES C 201 >TRP^C 114 53.98 74.95 28.61 53.78 73.81 32.35 53.88 74.38 30.48 3 0 12.23 -999 ? O1 MES C 201 >LEU^C 115 52.28 82.40 31.36 50.68 83.07 30.12 51.48 82.74 30.74 3 0 10.03 -999 ? O1 MES C 201 >CYH^C 116 56.29 82.92 33.12 58.85 83.78 33.65 57.57 83.35 33.38 2 0 4.40 -999 ? C2 MES C 201 >VAL^C 117 55.41 83.47 36.79 53.87 82.11 37.45 54.64 82.79 37.12 3 0 9.81 -999 ? C2 MES C 201 >ILE^C 118 59.03 83.00 39.69 58.93 82.77 41.08 58.98 82.88 40.39 3 0 10.32 -999 ? C6 MES C 201 >ASP^C 119 61.34 86.31 35.33 62.84 86.57 33.83 62.09 86.44 34.58 2 0 -3.33 -999 ? N4 MES C 201s >ASN^C 120 64.86 84.48 39.81 66.69 84.52 40.87 65.78 84.50 40.34 2 0 8.90 -999 ? O2S MES C 201 >SER~C 121 67.82 85.28 36.01 68.00 87.66 35.50 67.91 86.47 35.75 2 0 -2.99 -999 ? O2S MES C 201s >TYR~C 122 70.31 87.48 39.56 70.61 90.06 38.52 70.46 88.77 39.04 3 0 7.03 -999 ? O2S MES C 201 >GLY~C 123 69.07 81.65 40.36 69.24 82.34 40.78 69.15 82.00 40.57 1 0 10.52 -999 ? O2S MES C 201 >THR~C 124 70.45 80.64 43.75 70.78 78.49 43.71 70.62 79.56 43.73 2 0 13.42 -999 ? C8 MES D 201 >ASP~C 125 73.72 83.79 41.93 74.81 82.33 40.84 74.27 83.06 41.39 2 0 13.00 -999 ? O2S MES C 201 >LEU~C 126 69.12 85.54 44.54 67.98 87.05 43.51 68.55 86.30 44.02 3 0 11.37 -999 ? O2S MES C 201 >ILE~C 127 71.56 82.64 48.42 71.11 81.49 49.19 71.34 82.06 48.81 3 0 14.75 -999 ? C5 MES D 201 >GLY~C 128 75.26 84.74 47.95 74.72 85.19 47.57 74.99 84.96 47.76 1 0 17.64 -999 ? O2S MES C 201 >MET?D 1 55.38 83.79 55.12 56.95 87.51 56.44 56.17 85.65 55.78 2 0 17.86 -999 ? C6 MES D 201 >GLU~D 2 61.61 83.65 55.27 63.08 84.89 56.18 62.35 84.27 55.73 2 0 14.92 -999 ? C5 MES D 201 >GLN~D 3 59.32 82.50 60.67 60.28 80.79 61.55 59.80 81.64 61.11 2 0 14.39 -999 ? C5 MES D 201 >GLN~D 4 54.15 80.04 56.29 52.13 80.61 56.03 53.14 80.33 56.16 2 0 13.77 -999 ? O1 MES D 201 >LEU~D 5 58.03 78.45 53.72 56.86 78.52 51.92 57.44 78.49 52.82 3 0 8.43 -999 ? C6 MES D 201 >LYS~D 6 60.79 77.45 57.00 64.59 81.75 57.82 62.69 79.60 57.41 2 0 12.93 -999 ? C5 MES D 201 >ASP~D 7 57.50 76.28 60.36 58.15 77.54 61.96 57.83 76.91 61.16 2 0 12.79 -999 ? O1 MES D 201 >ILE~D 8 56.57 73.62 55.68 55.41 73.58 54.84 55.99 73.60 55.26 3 0 6.32 -999 ? O1 MES D 201 >ILE~D 9 62.01 73.44 55.53 62.20 73.26 54.08 62.10 73.35 54.81 3 0 -4.28 -999 ? C5 MES D 201s >SER~D 10 61.85 71.53 59.42 60.63 73.01 60.92 61.24 72.27 60.17 2 0 9.69 -999 ? O1 MES D 201 >ALA~D 11 58.59 69.68 59.92 57.21 70.22 59.59 57.90 69.95 59.76 2 0 8.29 -999 ? O1 MES D 201 >CYH~D 12 59.52 67.52 56.90 57.95 68.61 54.91 58.73 68.06 55.91 2 0 3.96 -999 ? C2 MES D 201 >ASP~D 13 64.03 68.52 58.15 66.08 68.18 57.90 65.06 68.35 58.02 2 0 5.62 -999 ? O3S MES D 201 >LEU~D 14 61.29 66.62 62.20 61.48 66.28 64.33 61.38 66.45 63.27 3 0 11.36 -999 ? C3 MES D 201 >ALA~D 15 59.31 63.64 59.57 58.24 64.13 58.63 58.77 63.88 59.10 2 0 8.54 -999 ? C2 MES D 201 >ILE~D 16 63.11 62.84 56.67 63.59 63.03 55.30 63.35 62.93 55.99 3 0 5.61 -999 ? O2S MES D 201 >GLN~D 17 65.79 63.57 61.11 66.59 64.89 62.56 66.19 64.23 61.83 2 0 10.48 -999 ? O3S MES D 201 >ASN~D 18 60.30 60.52 63.18 60.95 61.83 64.75 60.63 61.18 63.97 2 0 14.31 -999 ? C3 MES D 201 >GLU~D 19 63.36 56.42 59.49 64.26 54.47 59.55 63.81 55.44 59.52 2 0 14.15 -999 ? O2S MES D 201 >ASP~D 20 56.71 59.04 60.60 57.11 61.11 60.92 56.91 60.07 60.76 2 0 12.33 -999 ? C2 MES D 201 >PHE~D 21 59.08 57.92 54.88 61.64 57.06 55.54 60.36 57.49 55.21 3 0 10.16 -999 ? O2S MES D 201 >ASP~D 22 52.71 57.68 57.08 53.88 57.42 58.84 53.30 57.55 57.96 2 0 14.76 -999 ? C2 MES D 201 >THR~D 23 53.08 62.21 57.67 53.94 62.15 59.69 53.51 62.18 58.68 2 0 12.09 -999 ? C2 MES D 201 >LEU~D 24 57.14 62.90 55.13 58.90 63.75 54.19 58.02 63.33 54.66 3 0 6.49 -999 ? C2 MES D 201 >MET?D 25 53.67 63.03 52.27 55.86 61.51 50.63 54.76 62.27 51.45 2 0 8.44 -999 ? C2 MES D 201 >ASN~D 26 50.59 65.42 55.09 49.69 63.56 55.57 50.14 64.49 55.33 2 0 12.34 -999 ? C2 MES D 201 >TYR~D 27 54.55 68.66 55.01 54.17 69.02 57.75 54.36 68.84 56.38 3 0 7.30 -999 ? O1 MES D 201 >TYR^D 28 56.06 66.03 49.07 58.80 66.19 49.54 57.43 66.11 49.31 3 0 -4.46 -999 ? C2 MES D 201s >SER^D 29 51.34 67.79 46.29 51.94 68.10 43.98 51.64 67.94 45.13 2 0 11.25 -999 ? O1 MES D 201 >GLU^D 30 47.99 63.12 44.18 47.95 62.35 46.17 47.97 62.74 45.17 2 0 14.86 -999 ? C2 MES D 201 >ASP^D 31 51.06 66.00 39.98 50.63 68.06 40.27 50.84 67.03 40.12 2 0 14.85 -999 ? O1 MES D 201 >ALA^D 32 54.94 66.68 42.87 55.12 66.76 44.37 55.03 66.72 43.62 2 0 9.11 -999 ? C2 MES D 201 >VAL^D 33 58.47 65.90 41.69 58.45 67.06 39.89 58.46 66.48 40.79 3 0 11.24 -999 ? C2 MES D 201 >LEU^D 34 61.13 64.42 45.15 62.96 64.09 46.26 62.04 64.25 45.71 3 0 6.41 -999 ? O2S MES D 201 >VAL^D 35 65.06 65.22 42.78 66.11 66.64 41.51 65.58 65.93 42.15 3 0 7.79 -999 ? O1S MES D 201 >VAL~D 36 66.68 62.38 44.77 66.00 60.35 45.06 66.34 61.37 44.92 3 0 7.04 -999 ? O1S MES D 201 >LYS~D 37 70.07 62.77 43.11 71.88 57.52 42.66 70.98 60.15 42.89 2 0 12.61 -999 ? O1S MES D 201 >PRO~D 38 73.06 65.08 40.87 71.26 63.85 40.42 72.16 64.46 40.65 3 0 10.99 -999 ? O1S MES D 201 >GLY~D 39 69.60 62.16 36.87 69.43 62.14 37.69 69.51 62.15 37.28 1 0 14.01 -999 ? O1S MES D 201 >MET?D 40 67.02 60.65 39.19 67.08 57.56 41.63 67.05 59.10 40.41 2 0 12.07 -999 ? O1S MES D 201 >ILE^D 41 63.16 63.25 38.94 62.89 63.83 37.75 63.02 63.54 38.34 3 0 12.36 -999 ? O1S MES D 201 >ALA^D 42 60.53 60.73 41.56 60.64 60.33 43.02 60.59 60.53 42.29 2 0 10.81 -999 ? O2S MES D 201 >ARG^D 43 58.08 62.32 36.60 56.94 65.26 36.32 57.51 63.79 36.46 2 0 16.06 -999 ? C2 MES D 201 >GLY~D 44 53.80 61.47 42.29 54.53 61.57 42.69 54.17 61.52 42.49 1 0 13.45 -999 ? C2 MES D 201 >LYS~D 45 53.26 61.02 46.02 49.25 64.05 49.87 51.26 62.54 47.95 2 0 12.05 -999 ? C2 MES D 201 >GLU~D 46 53.32 54.84 45.09 51.83 53.51 44.35 52.58 54.17 44.72 2 0 18.80 -999 ? C2 MES D 201 >GLU~D 47 56.98 56.92 41.28 57.70 57.61 39.41 57.34 57.26 40.34 2 0 16.11 -999 ? O2S MES D 201 >ILE~D 48 57.78 61.45 46.36 57.89 62.92 46.29 57.83 62.18 46.33 3 0 8.72 -999 ? C2 MES D 201 >LYS~D 49 57.41 58.09 49.24 52.84 56.36 53.20 55.12 57.23 51.22 2 0 14.42 -999 ? C2 MES D 201 >LYS~D 50 59.36 55.08 47.99 58.58 51.70 43.38 58.97 53.39 45.69 2 0 17.42 -999 ? O2S MES D 201 >ALA~D 51 62.39 57.24 47.18 62.37 58.50 46.34 62.38 57.87 46.76 2 0 9.31 -999 ? O2S MES D 201 >PHE~D 52 61.66 60.82 51.17 61.87 63.54 50.54 61.76 62.18 50.86 3 0 -4.67 -999 ? O2S MES D 201s >ILE~D 53 60.90 54.11 51.94 59.77 53.33 52.39 60.33 53.72 52.16 3 0 12.98 -999 ? O2S MES D 201 >THR~D 54 64.89 53.77 49.96 64.97 53.13 47.87 64.93 53.45 48.91 2 0 13.41 -999 ? O2S MES D 201 >ILE~D 55 67.54 57.83 49.87 67.06 58.84 49.04 67.30 58.34 49.45 3 0 8.07 -999 ? O1S MES D 201 >ALA~D 56 66.34 56.36 54.33 65.28 55.42 54.90 65.81 55.89 54.61 2 0 11.23 -999 ? O2S MES D 201 >ASN~D 57 69.53 53.29 55.92 68.59 51.94 54.55 69.06 52.62 55.23 2 0 15.07 -999 ? O2S MES D 201 >TYR~D 58 72.66 54.04 50.26 74.93 52.99 48.96 73.80 53.52 49.61 3 0 14.78 -999 ? O1S MES D 201 >PHE~D 59 70.90 60.46 51.64 71.12 61.92 49.26 71.01 61.19 50.45 3 0 6.89 -999 ? O1S MES D 201 >ASN~D 60 75.36 60.06 56.60 76.04 60.63 58.54 75.70 60.34 57.57 2 0 13.26 -999 ? O3S MES D 201 >HIS~D 61 69.29 61.96 56.59 68.42 60.80 55.08 68.85 61.38 55.83 3 0 7.28 -999 ? O3S MES D 201 >HIS~D 62 71.15 61.56 61.53 70.03 59.97 60.74 70.59 60.77 61.13 3 0 11.71 -999 ? O3S MES D 201 >ILE~D 63 74.81 66.50 58.48 74.44 66.08 57.77 74.62 66.29 58.12 3 0 10.10 -999 ? O3S MES D 201 >VAL~D 64 72.86 69.47 61.89 74.23 70.60 63.22 73.54 70.04 62.56 3 0 12.75 -999 ? O3S MES D 201 >PRO~D 65 70.40 70.09 58.40 72.37 70.84 59.13 71.38 70.46 58.76 3 0 8.72 -999 ? O3S MES D 201 >THR^D 66 72.37 74.97 59.70 73.68 75.98 61.11 73.03 75.47 60.41 2 0 14.33 -999 ? O3S MES D 201 >GLN^D 67 67.26 78.19 57.96 66.61 77.42 56.07 66.93 77.80 57.01 2 0 9.24 -999 ? C5 MES D 201 >GLY^D 68 70.89 80.05 56.37 70.10 79.89 56.17 70.50 79.97 56.27 1 0 13.66 -999 ? C5 MES D 201 >LYS^D 69 69.76 82.88 54.12 70.30 87.83 51.67 70.03 85.35 52.89 2 0 18.88 -999 ? C5 MES D 201 >MET?D 70 66.44 82.19 52.42 63.00 79.95 53.61 64.72 81.07 53.01 2 0 9.46 -999 ? C5 MES D 201 >ILE^D 71 65.61 84.68 48.41 66.28 85.70 47.67 65.94 85.19 48.04 3 0 15.26 -999 ? C5 MES D 201 >LEU^D 72 60.14 83.84 49.72 59.90 82.45 51.34 60.02 83.14 50.53 3 0 12.23 -999 ? C6 MES D 201 >LEU^D 73 60.62 84.43 43.95 62.41 85.49 43.45 61.52 84.96 43.70 3 0 12.42 -999 ? O2S MES C 201 >GLU^D 74 53.82 84.82 46.84 53.00 85.08 48.80 53.41 84.95 47.82 2 0 16.24 -999 ? C6 MES D 201 >ALA^D 75 53.88 84.85 42.38 54.52 84.33 41.11 54.20 84.59 41.74 2 0 12.74 -999 ? C2 MES C 201 >GLY~D 76 50.36 84.55 43.74 50.95 84.00 43.79 50.65 84.27 43.77 1 0 17.28 -999 ? C2 MES C 201 >ASP~D 77 48.98 80.31 41.94 48.12 78.40 42.17 48.55 79.36 42.06 2 0 17.04 -999 ? C6 MES D 201 >THR^D 78 53.04 79.46 43.50 53.59 79.12 41.43 53.32 79.29 42.47 2 0 14.41 -999 ? C6 MES D 201 >VAL^D 79 56.27 80.36 45.39 56.17 81.09 47.43 56.22 80.72 46.41 3 0 11.67 -999 ? C6 MES D 201 >LEU^D 80 60.64 80.37 43.24 62.54 79.56 42.46 61.59 79.96 42.85 3 0 12.15 -999 ? C6 MES D 201 >VAL^D 81 62.08 79.27 47.59 61.37 78.62 49.52 61.72 78.94 48.56 3 0 8.41 -999 ? C6 MES D 201 >LEU^D 82 66.49 80.93 46.79 65.99 81.29 44.73 66.24 81.11 45.76 3 0 12.44 -999 ? C5 MES D 201 >SER^D 83 67.02 78.17 50.79 66.83 76.57 52.59 66.92 77.37 51.69 2 0 7.52 -999 ? C5 MES D 201 >GLN^D 84 72.92 79.32 52.25 73.71 81.08 53.13 73.31 80.20 52.69 2 0 15.47 -999 ? C7 MES D 201 >THR^D 85 71.92 75.58 54.07 70.84 73.73 54.19 71.38 74.65 54.13 2 0 8.04 -999 ? O3S MES D 201 >LEU^D 86 75.43 77.06 56.94 75.57 79.17 56.50 75.50 78.12 56.72 3 0 14.81 -999 ? O3S MES D 201 >LEU~D 87 78.43 72.39 55.52 79.11 70.34 55.29 78.77 71.37 55.41 3 0 13.38 -999 ? O3S MES D 201 >ASP~D 88 81.16 74.42 59.10 81.98 72.81 58.00 81.57 73.62 58.55 2 0 17.47 -999 ? O3S MES D 201 >MET?D 98 80.46 75.25 52.81 82.81 73.10 51.92 81.64 74.17 52.37 2 0 17.42 -999 ? O3S MES D 201 >GLU^D 99 77.35 77.89 50.41 76.76 79.85 49.93 77.05 78.87 50.17 2 0 16.42 -999 ? C8 MES D 201 >ARG^D 100 73.07 70.57 49.42 71.19 68.26 50.41 72.13 69.42 49.92 2 0 5.10 -999 ? O1S MES D 201 >ARG^D 101 73.73 79.60 47.01 75.74 81.85 46.75 74.74 80.72 46.88 2 0 17.59 -999 ? C8 MES D 201 >ALA^D 102 68.39 74.69 47.08 67.83 73.67 48.07 68.11 74.18 47.57 2 0 6.40 -999 ? C8 MES D 201 >THR^D 103 65.30 75.61 45.10 66.23 75.67 43.15 65.76 75.64 44.13 2 0 10.34 -999 ? C8 MES D 201 >TYR^D 104 62.78 73.72 48.56 64.95 72.65 49.97 63.86 73.19 49.27 3 0 -3.61 -999 ? C5 MES D 201s >VAL^D 105 58.53 75.32 44.71 58.46 75.61 42.57 58.50 75.46 43.64 3 0 8.86 -999 ? C6 MES D 201 >PHE^D 106 56.42 75.18 49.07 58.38 73.88 50.58 57.40 74.53 49.82 3 0 5.00 -999 ? C6 MES D 201 >LYS^D 107 51.78 75.86 45.58 50.57 73.15 41.60 51.18 74.51 43.59 2 0 13.94 -999 ? C6 MES D 201 >LYS^D 108 49.00 77.06 47.88 48.13 82.39 50.49 48.56 79.72 49.19 2 0 17.01 -999 ? C6 MES D 201 >ASN~D 109 45.87 73.35 47.96 45.79 73.23 50.09 45.83 73.29 49.03 2 0 14.51 -999 ? O1 MES D 201 >ALA~D 110 42.32 75.79 47.97 41.10 75.00 47.49 41.71 75.40 47.73 2 0 19.85 -999 ? O1 MES D 201 >GLN~D 111 41.98 72.55 52.14 41.46 72.14 50.10 41.72 72.34 51.12 2 0 18.58 -999 ? O1 MES D 201 >GLY~D 112 45.24 77.76 51.90 45.45 76.98 51.96 45.35 77.37 51.93 1 0 16.52 -999 ? O1 MES D 201 >GLU~D 113 46.82 73.11 52.77 46.73 71.16 53.58 46.78 72.14 53.18 2 0 13.30 -999 ? O1 MES D 201 >TRP^D 114 51.54 78.86 51.80 51.90 79.99 48.03 51.72 79.42 49.92 3 0 12.40 -999 ? C6 MES D 201 >LEU^D 115 51.26 71.25 48.90 49.55 70.39 49.83 50.40 70.82 49.37 3 0 9.77 -999 ? O1 MES D 201 >CYH^D 116 55.57 71.23 47.92 58.28 70.75 47.84 56.93 70.99 47.88 2 0 3.92 -999 ? C6 MES D 201 >VAL^D 117 55.45 70.58 44.16 53.91 71.78 43.20 54.68 71.18 43.68 3 0 9.42 -999 ? C6 MES D 201 >ILE^D 118 59.46 71.55 41.99 59.61 71.78 40.56 59.54 71.67 41.27 3 0 9.75 -999 ? C6 MES D 201 >ASP^D 119 61.31 68.53 46.74 62.54 68.44 48.47 61.92 68.49 47.61 2 0 -2.91 -999 ? N4 MES D 201s >ASN^D 120 65.31 70.77 42.92 67.29 70.89 42.17 66.30 70.83 42.55 2 0 8.97 -999 ? O1S MES D 201 >SER~D 121 67.61 70.32 47.22 68.00 67.97 47.77 67.80 69.15 47.49 2 0 -3.05 -999 ? O1S MES D 201s >TYR~D 122 70.96 68.42 44.20 71.38 65.89 45.34 71.17 67.15 44.77 3 0 6.97 -999 ? O1S MES D 201 >GLY~D 123 69.18 74.04 43.09 69.53 73.38 42.72 69.36 73.71 42.90 1 0 10.20 -999 ? C8 MES D 201 >THR~D 124 71.07 75.25 40.02 71.13 77.42 40.09 71.10 76.33 40.06 2 0 13.78 -999 ? C8 MES C 201 >ASP~D 125 74.30 72.52 42.46 74.94 74.13 43.70 74.62 73.33 43.08 2 0 13.03 -999 ? O1S MES D 201 >LEU~D 126 70.49 70.23 39.07 69.37 68.59 39.86 69.93 69.41 39.46 3 0 11.38 -999 ? O1S MES D 201 >ILE~D 127 73.22 73.41 35.65 72.80 74.51 34.79 73.01 73.96 35.22 3 0 14.63 -999 ? C5 MES C 201 >GLY~D 128 77.02 71.81 36.86 76.48 71.28 37.14 76.75 71.54 37.00 1 0 17.60 -999 ? O1S MES D 201