REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-MAY-06 2H5N COMPND HYPOTHETICAL PROTEIN PG_1108; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PORPHYROMONAS GINGIVALIS; SOURCE 3 ORGANISM_TAXID: 837; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR B.NOCEK,L.BIGELOW,S.MOY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MG A1001 1 HET MG B1001 1 HET MG C1001 1 SITE 1 AC1 3 VAL A 29 ASP A 32 LYS A 34 SITE 1 AC2 5 VAL B 29 ASP B 32 LYS B 34 HOH B1018 SITE 1 AC3 5 VAL C 29 ASP C 32 LYS C 34 HOH C1003 >MET.A 1 -19.27 20.56 42.56 -20.26 20.38 39.86 -19.77 20.47 41.21 2 0 54.42 -999 ? MG MG A1001 >GLY.A 2 -16.62 19.15 44.77 -16.47 19.25 43.97 -16.55 19.20 44.37 1 0 53.45 -999 ? MG MG A1001 >LEU.A 3 -12.73 21.45 43.12 -13.40 22.10 41.15 -13.07 21.77 42.14 3 0 49.87 -999 ? MG MG A1001 >GLY.A 4 -11.25 18.09 45.53 -10.87 18.86 46.04 -11.06 18.48 45.79 1 0 49.37 -999 ? MG MG A1001 >ARG.A 5 -5.57 18.78 49.32 -5.92 21.17 51.23 -5.75 19.98 50.28 2 0 50.04 -999 ? MG MG A1001 >GLN.A 6 -5.56 20.85 43.54 -4.93 22.75 42.89 -5.24 21.80 43.22 2 0 44.42 -999 ? MG MG A1001 >SER.A 7 -2.07 16.50 44.67 -1.27 14.28 43.99 -1.67 15.39 44.33 2 0 40.21 -999 ? MG MG A1001 >LEU.A 8 1.67 19.30 43.58 1.26 21.42 43.52 1.47 20.36 43.55 3 0 39.66 -999 ? MG MG A1001 >ASN.A 9 4.11 14.60 41.75 2.68 13.60 42.91 3.39 14.10 42.33 2 0 36.64 -999 ? MG MG A1001 >ILE.A 10 8.04 18.54 41.08 8.87 19.52 41.20 8.45 19.03 41.14 3 0 33.27 -999 ? MG MG A1001 >MET.A 11 9.96 14.86 38.91 10.49 12.50 35.48 10.23 13.68 37.19 2 0 25.89 -999 ? MG MG A1001 >THR.A 12 13.36 15.76 40.37 12.82 16.23 42.43 13.09 15.99 41.40 2 0 31.16 -999 ? MG MG A1001 >PHE.A 13 16.17 13.90 37.25 14.18 12.46 35.89 15.17 13.18 36.57 3 0 24.29 -999 ? MG MG A1001 >SER~A 14 20.20 15.44 41.39 21.45 13.40 41.70 20.83 14.42 41.54 2 0 25.34 -999 ? MG MG C1001 >GLY~A 15 23.20 16.91 39.56 23.02 16.16 39.78 23.11 16.54 39.67 1 0 22.57 -999 ? MG MG C1001 >GLN~A 16 26.09 13.59 42.02 25.05 14.77 43.54 25.57 14.18 42.78 2 0 25.11 -999 ? MG MG C1001 >GLU~A 17 20.24 10.69 39.95 18.50 10.96 41.19 19.37 10.83 40.57 2 0 26.64 -999 ? MG MG A1001 >LEU~A 18 21.42 15.89 35.58 19.51 17.01 35.64 20.46 16.45 35.61 3 0 21.22 -999 ? MG MG C1001 >THR~A 19 25.27 13.79 34.61 27.07 14.53 35.59 26.17 14.16 35.10 2 0 17.13 -999 ? MG MG C1001 >ALA~A 20 24.48 10.03 34.57 23.92 9.23 35.77 24.20 9.63 35.17 2 0 19.90 -999 ? MG MG A1001 >ILE~A 21 20.34 11.39 32.34 18.97 11.66 32.50 19.66 11.52 32.42 3 0 18.32 -999 ? MG MG A1001 >ILE~A 22 24.02 13.98 29.73 24.12 14.41 29.00 24.07 14.19 29.36 3 0 14.43 -999 ? MG MG C1001 >LYS~A 23 26.64 9.90 30.03 32.22 9.59 30.82 29.43 9.74 30.42 2 0 12.09 -999 ? MG MG C1001 >MET~A 24 24.23 7.07 29.09 24.41 4.45 31.19 24.32 5.76 30.14 2 0 15.36 -999 ? MG MG A1001 >ALA~A 25 23.08 9.07 26.05 22.36 10.41 26.17 22.72 9.74 26.11 2 0 11.47 -999 ? MG MG A1001 >LYS~A 26 26.65 9.73 24.95 29.99 14.77 26.94 28.32 12.25 25.94 2 0 8.36 -999 ? MG MG C1001 >SER~A 27 27.62 6.07 25.37 28.16 5.98 27.75 27.89 6.03 26.56 2 0 11.64 -999 ? MG MG A1001 >MET~A 28 24.60 4.89 23.34 20.34 4.72 23.27 22.47 4.80 23.31 2 0 9.85 -999 ? MG MG A1001 >VAL~A 29 25.22 7.31 20.40 24.48 9.43 20.85 24.85 8.37 20.62 3 0 -5.06 -999 ? MG MG A1001s >MET~A 30 29.02 6.71 20.28 31.42 9.15 22.69 30.22 7.93 21.49 2 0 7.74 -999 ? MG MG C1001 >ALA~A 31 28.56 2.94 20.23 27.40 2.09 20.73 27.98 2.51 20.48 2 0 6.61 -999 ? MG MG A1001 >ASP.A 32 27.44 2.53 15.57 26.83 4.42 14.90 27.13 3.47 15.24 2 0 -2.81 -999 ? MG MG A1001s >GLY.A 33 31.68 4.94 16.23 30.97 5.14 15.90 31.33 5.04 16.06 1 0 5.20 -999 ? MG MG A1001 >LYS.A 34 29.92 7.38 13.92 27.16 4.05 9.79 28.54 5.72 11.85 2 0 -7.04 -999 ? MG MG A1001s >ILE.A 35 29.53 12.10 14.96 30.63 12.87 15.11 30.08 12.49 15.04 3 0 6.56 -999 ? MG MG A1001 >LYS~A 36 25.13 11.86 13.46 20.88 7.97 11.52 23.00 9.92 12.49 2 0 7.69 -999 ? MG MG A1001 >PRO~A 37 26.18 15.98 12.50 24.89 14.97 14.00 25.53 15.47 13.25 3 0 9.18 -999 ? MG MG A1001 >ALA~A 38 20.90 15.19 14.26 20.08 14.63 13.09 20.49 14.91 13.68 2 0 10.76 -999 ? MG MG A1001 >GLU~A 39 20.95 10.10 16.24 22.03 8.25 16.21 21.49 9.18 16.23 2 0 5.02 -999 ? MG MG A1001 >ILE~A 40 24.66 15.26 18.75 25.43 14.49 19.61 25.05 14.88 19.18 3 0 8.70 -999 ? MG MG A1001 >ALA~A 41 20.85 17.82 18.76 20.50 18.48 17.43 20.67 18.15 18.10 2 0 13.28 -999 ? MG MG A1001 >VAL~A 42 17.79 15.75 19.91 16.40 14.33 18.95 17.10 15.04 19.43 3 0 13.12 -999 ? MG MG A1001 >MET~A 43 20.00 14.56 22.79 23.81 12.88 23.72 21.90 13.72 23.25 2 0 10.06 -999 ? MG MG A1001 >THR~A 44 20.72 18.08 24.00 22.42 18.85 22.95 21.57 18.46 23.48 2 0 13.79 -999 ? MG MG C1001 >ARG~A 45 14.78 20.43 20.31 14.82 17.92 18.47 14.80 19.18 19.39 2 0 16.48 -999 ? MG MG A1001 >GLU~A 46 14.26 15.54 23.00 12.36 16.49 23.19 13.31 16.02 23.09 2 0 18.74 -999 ? MG MG A1001 >PHE~A 47 19.99 16.76 29.20 21.41 16.33 31.61 20.70 16.55 30.40 3 0 17.78 -999 ? MG MG C1001 >MET~A 48 16.16 20.17 28.89 17.74 23.09 27.74 16.95 21.63 28.32 2 0 20.65 -999 ? MG MG C1001 >ARG~A 49 10.40 17.87 27.12 8.19 18.91 25.31 9.29 18.39 26.22 2 0 24.00 -999 ? MG MG A1001 >PHE~A 50 15.79 14.84 32.03 15.47 12.28 30.95 15.63 13.56 31.49 3 0 20.09 -999 ? MG MG A1001 >GLY~A 51 14.20 20.42 34.20 14.92 20.34 33.90 14.56 20.38 34.05 1 0 25.76 -999 ? MG MG C1001 >ILE.A 52 18.72 21.80 33.45 18.82 20.28 33.24 18.77 21.04 33.35 3 0 21.75 -999 ? MG MG C1001 >LEU~A 53 18.28 27.13 32.99 16.47 28.37 32.72 17.38 27.75 32.85 3 0 25.12 -999 ? MG MG C1001 >GLN~A 54 19.84 26.32 26.21 18.63 27.22 24.67 19.24 26.77 25.44 2 0 21.04 -999 ? MG MG C1001 >ASP~A 55 22.99 29.06 30.81 21.48 29.42 32.24 22.24 29.24 31.53 2 0 22.98 -999 ? MG MG C1001 >GLN~A 56 21.98 25.41 34.85 20.45 24.82 36.27 21.22 25.11 35.56 2 0 23.64 -999 ? MG MG C1001 >VAL~A 57 23.52 22.15 30.01 22.17 21.52 28.34 22.85 21.84 29.18 3 0 16.58 -999 ? MG MG C1001 >ASP~A 58 27.68 24.09 28.27 27.22 24.23 26.16 27.45 24.16 27.22 2 0 13.32 -999 ? MG MG C1001 >LEU~A 59 28.53 23.25 33.60 29.89 24.92 33.98 29.21 24.09 33.79 3 0 16.92 -999 ? MG MG C1001 >LEU~A 60 25.04 18.95 33.06 23.71 19.00 34.71 24.37 18.98 33.88 3 0 17.64 -999 ? MG MG C1001 >LEU~A 61 27.65 18.45 28.46 26.43 17.77 26.83 27.04 18.11 27.65 3 0 11.31 -999 ? MG MG C1001 >LYS~A 62 31.37 18.67 30.95 33.29 21.66 33.33 32.33 20.16 32.14 2 0 14.24 -999 ? MG MG C1001 >ALA~A 63 30.69 16.94 34.32 29.57 17.24 35.29 30.13 17.09 34.80 2 0 15.84 -999 ? MG MG C1001 >SER~A 64 29.84 13.73 32.42 29.20 14.06 30.06 29.52 13.89 31.24 2 0 11.37 -999 ? MG MG C1001 >ASP~A 65 34.27 14.42 30.33 33.18 15.15 28.67 33.72 14.78 29.50 2 0 8.27 -999 ? MG MG C1001 >SER.A 66 34.74 13.19 34.80 33.60 14.66 36.38 34.17 13.93 35.59 2 0 15.77 -999 ? MG MG C1001 >ILE.A 67 31.15 10.35 36.29 29.97 10.57 36.46 30.56 10.46 36.38 3 0 17.14 -999 ? MG MG C1001 >GLU~A 68 34.74 5.70 36.24 36.16 5.62 34.69 35.45 5.66 35.47 2 0 17.03 -999 ? MG MG C1001 >ALA~A 69 30.05 5.05 32.57 30.20 4.41 31.16 30.12 4.73 31.86 2 0 15.50 -999 ? MG MG A1001 >SER~A 70 29.75 2.31 35.23 31.99 2.02 36.13 30.87 2.17 35.68 2 0 20.69 -999 ? MG MG C1001 >GLN~A 71 29.31 6.94 39.40 28.67 6.14 41.28 28.99 6.54 40.34 2 0 23.55 -999 ? MG MG C1001 >ALA~A 72 26.18 6.45 35.75 26.36 7.02 34.32 26.27 6.73 35.03 2 0 18.10 -999 ? MG MG A1001 >VAL~A 73 24.65 2.95 35.43 25.14 1.09 34.30 24.89 2.02 34.87 3 0 19.37 -999 ? MG MG A1001 >ALA~A 74 24.62 2.51 39.29 25.87 2.61 40.14 25.24 2.56 39.72 2 0 24.32 -999 ? MG MG A1001 >LEU~A 75 23.69 7.31 39.20 24.97 8.52 40.40 24.33 7.92 39.80 3 0 23.35 -999 ? MG MG C1001 >ILE~A 76 20.43 5.05 35.54 19.78 6.17 35.02 20.11 5.61 35.28 3 0 20.26 -999 ? MG MG A1001 >ALA~A 77 19.68 1.67 38.19 20.76 0.57 38.28 20.22 1.12 38.24 2 0 22.36 -999 ? MG MG B1001 >ARG~A 78 21.40 4.72 43.65 23.44 6.55 45.09 22.42 5.63 44.37 2 0 28.59 -999 ? MG MG C1001 >MET.A 79 15.94 5.24 40.54 17.11 8.12 37.62 16.52 6.68 39.08 2 0 23.55 -999 ? MG MG A1001 >ASP~A 80 11.29 5.64 41.82 11.47 7.54 40.91 11.38 6.59 41.36 2 0 29.10 -999 ? MG MG A1001 >GLU~A 81 9.65 0.80 38.85 11.28 -0.09 37.86 10.46 0.35 38.36 2 0 23.76 -999 ? MG MG B1001 >GLU~A 82 7.43 8.82 37.27 5.34 9.33 37.08 6.39 9.08 37.18 2 0 30.07 -999 ? MG MG A1001 >ARG~A 83 13.12 10.85 39.26 15.59 10.21 41.03 14.35 10.53 40.15 2 0 27.45 -999 ? MG MG A1001 >LYS~A 84 13.44 5.05 34.91 16.19 0.19 37.85 14.82 2.62 36.38 2 0 22.32 -999 ? MG MG B1001 >LYS~A 85 10.55 5.16 32.41 5.18 7.06 31.04 7.86 6.11 31.73 2 0 26.26 -999 ? MG MG A1001 >TYR~A 86 11.00 11.21 32.10 10.57 13.73 31.01 10.79 12.47 31.56 3 0 22.91 -999 ? MG MG A1001 >VAL~A 87 15.04 8.02 31.16 16.84 7.98 32.42 15.94 8.00 31.79 3 0 19.05 -999 ? MG MG A1001 >ALA~A 88 14.19 5.07 28.87 13.43 3.78 29.23 13.81 4.42 29.05 2 0 18.95 -999 ? MG MG A1001 >SER~A 89 11.78 7.27 26.87 9.72 7.07 28.13 10.75 7.17 27.50 2 0 20.87 -999 ? MG MG A1001 >TYR~A 90 16.46 11.30 27.31 18.74 12.79 26.69 17.60 12.05 27.00 3 0 15.12 -999 ? MG MG A1001 >LEU~A 91 17.70 6.21 26.08 19.45 6.45 27.41 18.58 6.33 26.74 3 0 13.40 -999 ? MG MG A1001 >GLY~A 92 14.48 5.94 22.85 14.67 6.70 22.87 14.58 6.32 22.86 1 0 14.08 -999 ? MG MG A1001 >VAL~A 93 13.65 9.20 21.15 12.53 10.53 22.49 13.09 9.87 21.82 3 0 15.16 -999 ? MG MG A1001 >ILE~A 94 18.52 10.06 21.56 19.59 10.47 22.34 19.06 10.26 21.95 3 0 10.25 -999 ? MG MG A1001 >MET~A 95 17.86 7.70 17.80 20.92 5.05 18.82 19.39 6.37 18.31 2 0 6.74 -999 ? MG MG A1001 >ALA.A 96 14.32 7.83 16.37 12.98 7.86 17.14 13.65 7.84 16.76 2 0 13.96 -999 ? MG MG A1001 >SER.A 97 13.87 9.63 13.06 15.35 10.66 11.41 14.61 10.15 12.24 2 0 13.04 -999 ? MG MG A1001 >ASP.A 98 10.23 10.33 10.46 10.29 12.23 9.47 10.26 11.28 9.96 2 0 18.68 -999 ? MG MG A1001 >GLY.A 99 8.97 8.18 14.83 9.49 7.92 14.28 9.23 8.05 14.55 1 0 18.00 -999 ? MG MG A1001 >ASP.A 100 10.68 4.81 12.03 8.65 4.51 11.46 9.66 4.66 11.75 2 0 18.98 -999 ? MG MG A1001 >ILE.A 101 13.92 3.26 16.40 14.29 2.66 17.71 14.10 2.96 17.06 3 0 13.38 -999 ? MG MG A1001 >ASP~A 102 16.93 1.01 11.75 18.89 1.50 12.41 17.91 1.26 12.08 2 0 10.35 -999 ? MG MG A1001 >ASP~A 103 16.77 -3.94 13.52 15.06 -4.21 12.32 15.92 -4.08 12.92 2 0 12.03 -999 ? MG MG B1001 >ASN~A 104 21.45 -1.44 14.21 21.47 -2.70 12.48 21.46 -2.07 13.34 2 0 11.47 -999 ? MG MG B1001 >GLU~A 105 19.61 3.50 15.91 19.28 4.15 13.93 19.45 3.83 14.92 2 0 8.39 -999 ? MG MG A1001 >LEU~A 106 15.42 -1.38 18.05 13.66 -2.24 19.09 14.54 -1.81 18.57 3 0 11.89 -999 ? MG MG B1001 >ALA~A 107 19.13 -3.18 19.87 20.00 -4.11 18.95 19.56 -3.65 19.41 2 0 7.68 -999 ? MG MG B1001 >LEU~A 108 22.09 0.62 20.58 24.00 0.55 19.59 23.05 0.59 20.09 3 0 8.32 -999 ? MG MG A1001 >TRP~A 109 16.33 2.82 24.57 12.71 2.58 23.01 14.52 2.70 23.79 3 0 15.08 -999 ? MG MG A1001 >THR~A 110 17.41 -2.38 24.40 16.28 -4.02 23.65 16.85 -3.20 24.03 2 0 9.91 -999 ? MG MG B1001 >LEU~A 111 22.20 -3.48 24.84 24.06 -4.46 25.50 23.13 -3.97 25.17 3 0 9.76 -999 ? MG MG B1001 >ILE~A 112 21.65 1.49 27.08 21.81 2.77 27.07 21.73 2.13 27.07 3 0 12.92 -999 ? MG MG A1001 >SER~A 113 17.91 -0.25 29.06 16.42 0.86 27.56 17.17 0.31 28.31 2 0 15.58 -999 ? MG MG B1001 >THR~A 114 18.69 -3.83 30.19 18.76 -5.82 29.27 18.73 -4.82 29.73 2 0 11.56 -999 ? MG MG B1001 >LEU~A 115 23.26 -2.32 31.22 24.65 -3.91 30.46 23.95 -3.12 30.84 3 0 14.45 -999 ? MG MG B1001 >CYH~A 116 20.36 0.26 33.67 21.73 2.38 32.41 21.05 1.32 33.04 2 0 17.57 -999 ? MG MG A1001 >GLY~A 117 17.16 -1.64 34.63 17.19 -1.02 34.16 17.17 -1.33 34.39 1 0 18.51 -999 ? MG MG B1001 >LEU.A 118 15.32 1.53 31.44 16.74 3.20 31.84 16.03 2.36 31.64 3 0 19.19 -999 ? MG MG B1001 >PRO.A 119 10.53 1.39 31.81 11.94 -0.34 31.61 11.23 0.52 31.71 3 0 19.82 -999 ? MG MG B1001 >THR.A 120 10.99 -1.98 27.74 10.81 -4.18 27.51 10.90 -3.08 27.62 2 0 14.98 -999 ? MG MG B1001 >MET.A 121 8.70 0.12 25.55 9.60 4.11 26.70 9.15 2.12 26.13 2 0 20.39 -999 ? MG MG A1001 >THR~A 122 8.05 0.73 21.84 5.99 0.38 21.41 7.02 0.55 21.62 2 0 19.39 -999 ? MG MG B1001 >VAL~A 123 9.47 3.83 20.20 10.22 4.21 18.14 9.84 4.02 19.17 3 0 17.51 -999 ? MG MG A1001 >MET~A 124 5.87 5.16 19.94 1.99 4.43 18.47 3.93 4.79 19.20 2 0 24.99 -999 ? MG MG B1001 >GLU~A 125 4.06 2.85 24.52 4.22 0.77 25.00 4.14 1.81 24.76 2 0 21.64 -999 ? MG MG B1001 >ALA~A 126 8.87 6.52 24.13 10.14 6.07 23.47 9.50 6.30 23.80 2 0 18.25 -999 ? MG MG A1001 >ILE~A 127 7.65 9.36 20.34 7.91 9.54 18.99 7.78 9.45 19.66 3 0 19.56 -999 ? MG MG A1001 >ASN~A 128 3.41 9.10 23.80 2.50 8.76 21.92 2.96 8.93 22.86 2 0 25.09 -999 ? MG MG A1001 >ASN~A 129 6.83 8.81 27.88 5.84 6.95 27.94 6.33 7.88 27.91 2 0 24.07 -999 ? MG MG A1001 >MET~A 130 8.46 12.65 26.31 11.50 11.99 27.48 9.98 12.32 26.89 2 0 19.72 -999 ? MG MG A1001 >LYS~A 131 5.78 14.86 24.79 3.63 14.50 20.31 4.71 14.68 22.55 2 0 24.79 -999 ? MG MG A1001 >ASN.A 132 3.98 14.58 29.33 5.73 15.58 29.84 4.85 15.08 29.58 2 0 26.60 -999 ? MG MG A1001 >ILE.B 10 41.10 -21.45 34.59 39.94 -22.28 35.10 40.52 -21.87 34.85 3 0 26.75 -999 ? MG MG B1001 >MET.B 11 41.48 -16.88 34.63 42.64 -13.63 34.93 42.06 -15.26 34.78 2 0 26.56 -999 ? MG MG B1001 >THR.B 12 40.09 -17.22 38.16 41.72 -17.72 39.57 40.91 -17.47 38.87 2 0 29.37 -999 ? MG MG B1001 >PHE.B 13 36.33 -14.53 36.81 37.51 -12.94 34.78 36.92 -13.74 35.79 3 0 22.78 -999 ? MG MG B1001 >SER~B 14 34.52 -16.06 42.11 33.31 -14.05 42.69 33.91 -15.05 42.40 2 0 26.27 -999 ? MG MG B1001 >GLY~B 15 31.00 -17.62 41.88 31.24 -16.80 41.93 31.12 -17.21 41.91 1 0 25.13 -999 ? MG MG B1001 >GLN~B 16 30.00 -12.07 43.33 29.87 -10.90 45.15 29.93 -11.48 44.24 2 0 27.06 -999 ? MG MG B1001 >GLU~B 17 33.71 -11.58 40.23 35.79 -11.68 40.83 34.75 -11.63 40.53 2 0 25.86 -999 ? MG MG B1001 >LEU~B 18 31.14 -17.34 37.29 33.11 -18.29 37.18 32.12 -17.81 37.23 3 0 21.72 -999 ? MG MG B1001 >THR~B 19 27.24 -14.94 37.61 25.89 -15.42 39.23 26.56 -15.18 38.42 2 0 20.58 -999 ? MG MG B1001 >ALA~B 20 27.87 -11.31 36.55 28.81 -10.38 37.25 28.34 -10.84 36.90 2 0 19.34 -999 ? MG MG B1001 >ILE~B 21 31.13 -13.24 33.40 32.44 -13.53 33.26 31.79 -13.39 33.33 3 0 17.52 -999 ? MG MG B1001 >ILE~B 22 26.66 -16.13 32.59 26.45 -16.73 32.09 26.55 -16.43 32.34 3 0 14.68 -999 ? MG MG B1001 >LYS~B 23 24.45 -12.02 32.95 19.47 -11.26 35.29 21.96 -11.64 34.12 2 0 15.80 -999 ? MG MG B1001 >MET~B 24 26.43 -9.66 30.60 26.85 -6.63 32.13 26.64 -8.15 31.36 2 0 14.72 -999 ? MG MG B1001 >ALA~B 25 26.74 -12.32 27.85 27.44 -13.68 27.96 27.09 -13.00 27.90 2 0 10.72 -999 ? MG MG B1001 >LYS~B 26 22.95 -12.90 28.22 17.71 -13.91 31.85 20.33 -13.40 30.03 2 0 12.91 -999 ? MG MG B1001 >SER~B 27 22.17 -9.16 28.01 22.28 -8.47 30.31 22.23 -8.82 29.16 2 0 11.27 -999 ? MG MG B1001 >MET~B 28 24.32 -8.70 24.93 28.47 -8.68 23.73 26.40 -8.69 24.33 2 0 9.02 -999 ? MG MG B1001 >VAL~B 29 22.90 -11.64 22.91 23.76 -13.60 23.59 23.33 -12.62 23.25 3 0 -4.42 -999 ? MG MG B1001s >MET~B 30 19.33 -10.69 23.81 17.08 -12.73 25.71 18.20 -11.71 24.76 2 0 7.38 -999 ? MG MG B1001 >ALA~B 31 19.70 -7.07 22.65 21.00 -6.29 22.50 20.35 -6.68 22.58 2 0 6.15 -999 ? MG MG B1001 >ASP.B 32 19.51 -8.02 17.87 20.12 -10.05 17.76 19.82 -9.03 17.82 2 0 -2.62 -999 ? MG MG B1001s >GLY.B 33 15.83 -10.18 20.06 16.53 -10.42 19.73 16.18 -10.30 19.89 1 0 5.46 -999 ? MG MG B1001 >LYS.B 34 17.56 -13.06 18.28 17.35 -10.15 12.76 17.46 -11.61 15.52 2 0 -7.91 -999 ? MG MG B1001s >ILE.B 35 18.31 -16.57 21.44 18.95 -15.97 22.44 18.63 -16.27 21.94 3 0 5.69 -999 ? MG MG B1001 >LYS~B 36 21.38 -17.73 17.73 24.16 -16.57 14.30 22.77 -17.15 16.02 2 0 7.83 -999 ? MG MG B1001 >PRO~B 37 20.46 -22.02 17.46 22.07 -20.73 18.29 21.26 -21.38 17.88 3 0 9.83 -999 ? MG MG B1001 >ALA~B 38 25.99 -20.60 17.16 26.35 -20.07 15.78 26.17 -20.33 16.47 2 0 10.61 -999 ? MG MG B1001 >GLU~B 39 26.04 -15.64 18.29 25.17 -13.71 18.21 25.60 -14.68 18.25 2 0 4.78 -999 ? MG MG B1001 >ILE~B 40 23.66 -20.27 22.72 23.19 -19.38 23.73 23.43 -19.83 23.23 3 0 9.22 -999 ? MG MG B1001 >ALA~B 41 27.63 -22.44 21.63 27.75 -23.17 20.31 27.69 -22.80 20.97 2 0 13.30 -999 ? MG MG B1001 >VAL~B 42 30.56 -19.95 21.89 31.56 -18.52 20.53 31.06 -19.24 21.21 3 0 12.64 -999 ? MG MG B1001 >MET~B 43 29.01 -18.45 25.06 25.38 -16.72 26.29 27.19 -17.59 25.67 2 0 9.44 -999 ? MG MG B1001 >THR~B 44 28.95 -22.04 26.45 27.29 -23.53 26.41 28.12 -22.79 26.43 2 0 15.02 -999 ? MG MG B1001 >ARG~B 45 30.79 -25.37 23.29 28.06 -26.76 22.87 29.43 -26.06 23.08 2 0 16.94 -999 ? MG MG B1001 >GLU~B 46 34.70 -19.06 23.97 36.67 -19.88 23.57 35.69 -19.47 23.77 2 0 18.08 -999 ? MG MG B1001 >PHE~B 47 30.84 -19.24 31.27 30.01 -18.20 33.71 30.43 -18.72 32.49 3 0 17.43 -999 ? MG MG B1001 >MET~B 48 34.10 -23.36 30.34 32.36 -26.37 27.98 33.23 -24.87 29.16 2 0 20.34 -999 ? MG MG B1001 >ARG~B 49 38.36 -21.14 26.57 40.81 -21.04 24.72 39.58 -21.09 25.65 2 0 22.45 -999 ? MG MG B1001 >PHE~B 50 35.97 -17.68 32.56 36.35 -15.66 30.67 36.16 -16.67 31.61 3 0 19.94 -999 ? MG MG B1001 >GLY~B 51 36.48 -23.31 35.30 35.79 -23.03 34.94 36.13 -23.17 35.12 1 0 24.90 -999 ? MG MG B1001 >ILE.B 52 31.91 -22.99 34.21 31.05 -22.67 35.34 31.48 -22.83 34.77 3 0 21.53 -999 ? MG MG B1001 >LEU.B 53 31.53 -28.86 34.01 32.85 -30.08 35.30 32.19 -29.47 34.65 3 0 25.83 -999 ? MG MG B1001 >GLN.B 54 28.43 -28.23 27.92 28.80 -29.25 26.11 28.61 -28.74 27.01 2 0 20.27 -999 ? MG MG B1001 >ASP~B 55 26.37 -30.23 32.84 26.00 -31.89 31.56 26.18 -31.06 32.20 2 0 23.99 -999 ? MG MG B1001 >GLN~B 56 28.50 -27.19 36.37 30.18 -26.99 37.64 29.34 -27.09 37.01 2 0 25.37 -999 ? MG MG B1001 >VAL~B 57 26.59 -23.17 32.19 27.58 -22.57 30.28 27.08 -22.87 31.23 3 0 17.24 -999 ? MG MG B1001 >ASP~B 58 21.81 -24.73 32.15 22.20 -25.57 30.34 22.00 -25.15 31.25 2 0 17.60 -999 ? MG MG B1001 >LEU~B 59 23.93 -24.56 37.10 23.32 -26.46 37.99 23.62 -25.51 37.55 3 0 22.81 -999 ? MG MG B1001 >LEU~B 60 26.55 -20.13 35.65 27.79 -20.33 37.45 27.17 -20.23 36.55 3 0 19.96 -999 ? MG MG B1001 >LEU~B 61 22.40 -19.43 32.38 21.55 -18.44 30.76 21.97 -18.94 31.57 3 0 14.04 -999 ? MG MG B1001 >LYS~B 62 19.85 -19.67 36.07 15.90 -21.52 38.99 17.88 -20.60 37.53 2 0 22.36 -999 ? MG MG B1001 >ALA~B 63 21.85 -18.38 39.08 23.27 -18.86 39.56 22.56 -18.62 39.32 2 0 21.34 -999 ? MG MG B1001 >SER~B 64 22.06 -15.07 37.14 21.86 -15.10 34.67 21.96 -15.09 35.91 2 0 15.49 -999 ? MG MG B1001 >ASP~B 65 17.18 -15.74 37.29 16.99 -16.59 35.34 17.09 -16.17 36.32 2 0 17.00 -999 ? MG MG B1001 >SER.B 66 18.90 -13.83 41.11 20.98 -14.79 41.98 19.94 -14.31 41.54 2 0 22.61 -999 ? MG MG B1001 >ILE.B 67 22.43 -10.67 40.24 23.75 -11.17 40.06 23.09 -10.92 40.15 3 0 20.68 -999 ? MG MG B1001 >GLU~B 68 18.28 -6.25 39.88 16.38 -6.58 38.98 17.33 -6.41 39.43 2 0 20.60 -999 ? MG MG B1001 >ALA~B 69 21.92 -6.56 35.20 21.38 -6.25 33.77 21.65 -6.41 34.49 2 0 15.20 -999 ? MG MG B1001 >SER~B 70 23.05 -3.38 36.98 21.26 -2.81 38.52 22.16 -3.09 37.75 2 0 20.92 -999 ? MG MG B1001 >GLN~B 71 22.50 -6.01 41.58 21.57 -7.42 42.92 22.04 -6.72 42.25 2 0 23.73 -999 ? MG MG B1001 >ALA~B 72 26.47 -7.56 37.25 25.91 -8.33 36.03 26.19 -7.95 36.64 2 0 17.48 -999 ? MG MG B1001 >VAL~B 73 27.73 -4.24 35.79 26.95 -2.56 34.58 27.34 -3.40 35.19 3 0 18.76 -999 ? MG MG B1001 >ALA~B 74 29.02 -3.17 39.21 28.16 -2.77 40.42 28.59 -2.97 39.81 2 0 23.76 -999 ? MG MG B1001 >LEU~B 75 30.07 -7.94 39.89 29.32 -8.83 41.75 29.70 -8.39 40.82 3 0 23.17 -999 ? MG MG B1001 >ILE~B 76 31.90 -6.50 35.16 31.68 -7.24 34.05 31.79 -6.87 34.61 3 0 19.09 -999 ? MG MG B1001 >ALA~B 77 33.36 -2.52 36.80 32.36 -1.36 36.92 32.86 -1.94 36.86 2 0 22.95 -999 ? MG MG A1001 >ARG~B 78 33.63 -5.05 43.00 32.85 -7.14 45.09 33.24 -6.10 44.05 2 0 28.48 -999 ? MG MG B1001 >MET.B 79 37.58 -5.83 38.74 35.65 -8.82 36.40 36.61 -7.33 37.57 2 0 22.46 -999 ? MG MG B1001 >ASP~B 80 42.37 -6.27 38.85 42.13 -8.31 38.29 42.25 -7.29 38.57 2 0 28.38 -999 ? MG MG B1001 >GLU~B 81 43.16 -2.21 34.40 41.33 -1.55 33.45 42.24 -1.88 33.93 2 0 21.93 -999 ? MG MG C1001 >GLU~B 82 45.05 -10.47 34.11 46.44 -10.30 32.52 45.75 -10.39 33.32 2 0 28.53 -999 ? MG MG B1001 >ARG~B 83 39.35 -11.07 38.55 41.63 -12.23 40.26 40.49 -11.65 39.41 2 0 29.18 -999 ? MG MG B1001 >LYS~B 84 38.59 -7.02 32.80 36.95 -1.39 35.27 37.77 -4.20 34.03 2 0 22.23 -999 ? MG MG C1001 >LYS~B 85 40.65 -8.02 29.77 46.32 -9.93 28.09 43.49 -8.98 28.93 2 0 26.72 -999 ? MG MG B1001 >TYR~B 86 41.23 -13.04 30.63 43.88 -13.67 29.93 42.56 -13.36 30.28 3 0 24.08 -999 ? MG MG B1001 >VAL~B 87 35.75 -10.39 30.38 34.51 -9.88 32.13 35.13 -10.13 31.25 3 0 18.35 -999 ? MG MG B1001 >ALA~B 88 35.96 -8.09 27.33 36.84 -6.84 27.21 36.40 -7.47 27.27 2 0 18.19 -999 ? MG MG B1001 >SER~B 89 37.72 -10.84 25.31 40.11 -10.52 25.67 38.91 -10.68 25.49 2 0 20.04 -999 ? MG MG B1001 >TYR~B 90 33.38 -14.62 27.84 31.01 -16.12 28.07 32.20 -15.37 27.96 3 0 14.42 -999 ? MG MG B1001 >LEU~B 91 31.77 -9.68 25.98 30.48 -9.54 27.80 31.13 -9.61 26.89 3 0 12.62 -999 ? MG MG B1001 >GLY~B 92 34.04 -10.18 22.06 33.84 -10.90 22.29 33.94 -10.54 22.17 1 0 13.31 -999 ? MG MG B1001 >VAL~B 93 34.31 -13.74 20.79 35.84 -14.85 21.96 35.07 -14.29 21.37 3 0 14.37 -999 ? MG MG B1001 >ILE~B 94 29.74 -14.22 22.56 28.85 -14.37 23.67 29.29 -14.30 23.11 3 0 9.33 -999 ? MG MG B1001 >MET~B 95 29.30 -12.87 18.25 26.51 -9.96 19.63 27.91 -11.41 18.94 2 0 5.73 -999 ? MG MG B1001 >ALA.B 96 32.46 -13.30 16.13 33.88 -13.21 16.66 33.17 -13.26 16.39 2 0 13.24 -999 ? MG MG B1001 >SER.B 97 32.48 -15.52 13.07 30.89 -16.61 11.70 31.69 -16.06 12.39 2 0 13.53 -999 ? MG MG B1001 >ASP.B 98 35.30 -17.03 9.91 34.52 -19.01 9.55 34.91 -18.02 9.73 2 0 18.32 -999 ? MG MG B1001 >GLY.B 99 37.62 -14.10 13.16 36.92 -13.94 12.86 37.27 -14.02 13.01 1 0 17.93 -999 ? MG MG B1001 >ASP.B 100 34.87 -11.32 10.55 36.49 -11.57 9.21 35.68 -11.44 9.88 2 0 18.60 -999 ? MG MG B1001 >ILE.B 101 32.80 -8.88 15.12 32.75 -7.93 16.30 32.77 -8.41 15.71 3 0 12.77 -999 ? MG MG B1001 >ASP~B 102 28.61 -7.86 11.09 28.89 -9.78 10.16 28.75 -8.82 10.62 2 0 12.40 -999 ? MG MG B1001 >ASP~B 103 29.05 -2.43 11.41 30.68 -2.14 10.09 29.86 -2.29 10.75 2 0 11.57 -999 ? MG MG A1001 >ASN~B 104 24.85 -4.64 13.89 24.01 -3.52 12.23 24.43 -4.08 13.06 2 0 11.38 -999 ? MG MG B1001 >GLU~B 105 27.12 -9.21 15.99 26.19 -9.30 14.08 26.65 -9.25 15.04 2 0 7.89 -999 ? MG MG B1001 >LEU~B 106 31.61 -3.97 16.06 33.59 -3.06 16.36 32.60 -3.51 16.21 3 0 11.88 -999 ? MG MG A1001 >ALA~B 107 28.48 -1.66 18.29 27.42 -1.03 17.52 27.95 -1.34 17.90 2 0 8.05 -999 ? MG MG A1001 >LEU~B 108 25.97 -5.22 20.63 23.80 -5.17 20.18 24.88 -5.20 20.40 3 0 7.59 -999 ? MG MG B1001 >TRP~B 109 32.64 -6.79 23.38 35.84 -7.00 21.08 34.24 -6.89 22.23 3 0 14.28 -999 ? MG MG B1001 >THR~B 110 31.48 -1.73 22.47 31.88 -0.35 20.75 31.68 -1.04 21.61 2 0 9.91 -999 ? MG MG A1001 >LEU~B 111 26.99 -0.24 23.90 25.48 1.14 24.74 26.23 0.45 24.32 3 0 10.37 -999 ? MG MG A1001 >ILE~B 112 28.05 -4.63 26.78 28.01 -6.01 27.05 28.03 -5.32 26.91 3 0 11.96 -999 ? MG MG B1001 >SER~B 113 32.34 -2.77 27.24 33.51 -4.28 25.67 32.93 -3.52 26.45 2 0 15.72 -999 ? MG MG B1001 >THR~B 114 31.90 1.02 27.81 31.52 2.73 26.57 31.71 1.88 27.19 2 0 12.08 -999 ? MG MG A1001 >LEU~B 115 27.75 0.05 30.23 26.24 1.36 29.23 26.99 0.71 29.73 3 0 14.85 -999 ? MG MG A1001 >CYH~B 116 31.21 -2.18 32.32 29.60 -4.34 31.97 30.41 -3.26 32.15 2 0 16.75 -999 ? MG MG B1001 >GLY.B 117 34.41 -0.04 32.15 34.27 -0.78 31.82 34.34 -0.41 31.98 1 0 18.93 -999 ? MG MG A1001 >LEU.B 118 35.33 -3.92 29.42 34.47 -5.61 30.49 34.90 -4.77 29.95 3 0 18.63 -999 ? MG MG B1001 >PRO.B 119 40.06 -4.16 28.49 38.66 -2.38 28.23 39.36 -3.27 28.36 3 0 20.17 -999 ? MG MG A1001 >THR.B 120 38.78 -1.45 24.00 38.38 0.32 22.89 38.58 -0.56 23.45 2 0 14.84 -999 ? MG MG A1001 >MET.B 121 40.28 -4.17 21.84 39.84 -7.87 23.88 40.06 -6.02 22.86 2 0 19.65 -999 ? MG MG B1001 >THR~B 122 39.94 -5.53 18.31 41.87 -5.51 17.24 40.91 -5.52 17.78 2 0 19.49 -999 ? MG MG A1001 >VAL~B 123 38.09 -8.79 17.67 36.89 -9.63 15.99 37.49 -9.21 16.83 3 0 16.85 -999 ? MG MG B1001 >MET~B 124 41.51 -10.31 16.74 44.89 -9.95 14.23 43.20 -10.13 15.48 2 0 24.50 -999 ? MG MG B1001 >GLU~B 125 43.79 -7.10 20.10 43.90 -5.23 21.05 43.84 -6.16 20.58 2 0 21.46 -999 ? MG MG A1001 >ALA~B 126 39.84 -10.98 21.96 38.38 -10.51 21.68 39.11 -10.74 21.82 2 0 17.50 -999 ? MG MG B1001 >ILE~B 127 40.15 -14.25 18.38 39.70 -14.62 17.20 39.93 -14.43 17.79 3 0 19.15 -999 ? MG MG B1001 >ASN~B 128 45.03 -13.64 20.15 45.26 -13.91 18.04 45.14 -13.77 19.09 2 0 24.36 -999 ? MG MG B1001 >ASN~B 129 42.61 -12.36 24.95 43.67 -10.52 24.88 43.14 -11.44 24.91 2 0 23.26 -999 ? MG MG B1001 >MET~B 130 40.94 -16.47 24.73 38.38 -15.42 26.58 39.66 -15.95 25.65 2 0 19.05 -999 ? MG MG B1001 >LYS~B 131 43.13 -18.84 22.62 43.00 -18.40 17.76 43.07 -18.62 20.19 2 0 23.02 -999 ? MG MG B1001 >ILE.C 10 30.30 35.35 -4.27 29.20 34.60 -4.56 29.75 34.98 -4.41 3 0 32.42 -999 ? MG MG C1001 >MET.C 11 33.71 32.81 -2.31 36.71 32.92 0.61 35.21 32.87 -0.85 2 0 26.73 -999 ? MG MG C1001 >THR.C 12 32.81 29.43 -3.83 32.47 30.11 -5.88 32.64 29.77 -4.86 2 0 30.59 -999 ? MG MG C1001 >PHE.C 13 34.65 26.48 -0.69 36.13 28.21 0.90 35.39 27.34 0.10 3 0 23.86 -999 ? MG MG C1001 >SER~C 14 33.47 22.68 -5.09 35.40 21.29 -5.09 34.44 21.99 -5.09 2 0 26.51 -999 ? MG MG C1001 >GLY~C 15 31.64 19.66 -3.70 32.49 19.72 -3.82 32.06 19.69 -3.76 1 0 24.14 -999 ? MG MG A1001 >GLN~C 16 36.49 17.92 -5.24 37.57 16.79 -6.72 37.03 17.36 -5.98 2 0 27.19 -999 ? MG MG A1001 >GLU~C 17 37.84 22.14 -2.91 37.96 24.00 -3.98 37.90 23.07 -3.45 2 0 26.30 -999 ? MG MG C1001 >LEU~C 18 31.97 21.52 0.58 31.15 23.53 0.38 31.56 22.52 0.48 3 0 21.87 -999 ? MG MG C1001 >THR~C 19 33.54 17.25 1.54 32.89 15.52 0.38 33.21 16.38 0.96 2 0 19.02 -999 ? MG MG A1001 >ALA~C 20 37.21 17.61 2.44 38.28 18.14 1.49 37.75 17.88 1.96 2 0 19.65 -999 ? MG MG C1001 >ILE~C 21 35.74 21.85 4.38 35.62 23.19 4.11 35.68 22.52 4.24 3 0 17.99 -999 ? MG MG C1001 >ILE~C 22 32.26 18.40 6.36 31.65 18.41 6.88 31.96 18.40 6.62 3 0 14.90 -999 ? MG MG C1001 >LYS~C 23 36.08 15.51 6.80 36.57 9.90 6.32 36.32 12.70 6.56 2 0 14.19 -999 ? MG MG A1001 >MET~C 24 38.67 17.71 8.50 41.75 17.22 7.18 40.21 17.46 7.84 2 0 15.02 -999 ? MG MG C1001 >ALA~C 25 36.07 19.07 10.94 34.86 19.88 10.60 35.47 19.47 10.77 2 0 11.12 -999 ? MG MG C1001 >LYS~C 26 34.84 15.54 11.79 31.23 11.59 8.85 33.03 13.57 10.32 2 0 9.77 -999 ? MG MG A1001 >SER~C 27 38.44 14.26 12.19 39.20 13.46 10.03 38.82 13.86 11.11 2 0 11.48 -999 ? MG MG C1001 >MET~C 28 39.24 17.15 14.50 39.69 21.41 14.64 39.46 19.28 14.57 2 0 9.52 -999 ? MG MG C1001 >VAL~C 29 36.18 16.92 16.81 34.35 17.91 15.95 35.26 17.42 16.38 3 0 -4.83 -999 ? MG MG C1001s >MET~C 30 36.35 13.15 17.13 33.10 12.81 17.58 34.72 12.98 17.36 2 0 4.79 -999 ? MG MG C1001 >ALA~C 31 40.17 13.09 17.75 41.11 14.31 17.53 40.64 13.70 17.64 2 0 6.49 -999 ? MG MG C1001 >ASP.C 32 39.57 14.12 22.39 37.57 14.86 22.47 38.57 14.49 22.43 2 0 -2.68 -999 ? MG MG C1001s >GLY.C 33 37.11 10.09 21.31 36.93 10.83 21.56 37.02 10.46 21.44 1 0 5.54 -999 ? MG MG C1001 >LYS.C 34 34.50 12.26 23.08 38.82 12.55 26.16 36.66 12.41 24.62 2 0 -6.91 -999 ? MG MG C1001s >ILE.C 35 30.01 13.36 21.56 28.92 12.80 20.86 29.46 13.08 21.21 3 0 6.56 -999 ? MG MG C1001 >LYS~C 36 31.11 17.67 22.77 34.21 22.67 25.19 32.66 20.17 23.98 2 0 8.64 -999 ? MG MG C1001 >PRO~C 37 26.73 17.32 23.21 28.20 18.43 21.89 27.46 17.88 22.55 3 0 8.68 -999 ? MG MG C1001 >ALA~C 38 28.58 22.37 21.46 29.31 23.13 22.55 28.94 22.75 22.01 2 0 10.13 -999 ? MG MG C1001 >GLU~C 39 33.37 21.18 20.25 35.08 19.95 20.55 34.22 20.56 20.40 2 0 4.59 -999 ? MG MG C1001 >ILE~C 40 28.36 18.07 16.98 29.14 17.01 16.47 28.75 17.54 16.73 3 0 8.22 -999 ? MG MG C1001 >ALA~C 41 26.37 22.21 16.61 25.71 22.78 17.83 26.04 22.49 17.22 2 0 12.68 -999 ? MG MG C1001 >VAL~C 42 28.90 24.87 15.47 30.22 26.34 16.44 29.56 25.61 15.96 3 0 12.80 -999 ? MG MG C1001 >MET~C 43 30.37 22.40 12.93 31.76 18.45 12.46 31.06 20.43 12.70 2 0 9.63 -999 ? MG MG C1001 >THR~C 44 26.98 21.94 11.18 25.85 20.53 12.34 26.42 21.24 11.76 2 0 13.86 -999 ? MG MG C1001 >ARG~C 45 24.26 28.22 14.11 26.36 28.17 16.47 25.31 28.19 15.29 2 0 16.33 -999 ? MG MG C1001 >GLU~C 46 29.44 28.32 12.70 28.88 30.34 12.78 29.16 29.33 12.74 2 0 18.23 -999 ? MG MG C1001 >PHE~C 47 29.76 22.83 6.52 30.88 21.29 4.51 30.32 22.06 5.51 3 0 17.45 -999 ? MG MG C1001 >MET~C 48 26.30 26.84 5.91 22.42 25.93 7.26 24.36 26.39 6.58 2 0 21.51 -999 ? MG MG A1001 >ARG~C 49 28.94 31.81 8.98 27.89 34.68 9.37 28.42 33.25 9.17 2 0 23.69 -999 ? MG MG C1001 >PHE~C 50 32.30 27.19 3.84 34.54 27.41 5.55 33.42 27.30 4.70 3 0 20.11 -999 ? MG MG C1001 >GLY~C 51 27.13 29.02 0.75 27.17 28.32 1.12 27.15 28.67 0.93 1 0 25.64 -999 ? MG MG C1001 >ILE.C 52 26.03 24.55 1.48 27.32 23.88 1.65 26.68 24.22 1.56 3 0 22.69 -999 ? MG MG A1001 >LEU~C 53 20.49 24.58 1.89 19.28 26.22 1.02 19.88 25.40 1.46 3 0 24.69 -999 ? MG MG A1001 >GLN~C 54 20.12 21.94 8.02 18.86 22.87 9.46 19.49 22.40 8.74 2 0 19.11 -999 ? MG MG A1001 >ASP~C 55 19.13 19.74 2.04 17.17 19.29 2.71 18.15 19.51 2.37 2 0 20.74 -999 ? MG MG A1001 >GLN~C 56 23.20 21.59 -0.54 23.76 23.41 -1.52 23.48 22.50 -1.03 2 0 24.44 -999 ? MG MG A1001 >VAL~C 57 25.39 19.93 4.87 25.57 21.31 6.59 25.48 20.62 5.73 3 0 17.33 -999 ? MG MG A1001 >ASP~C 58 22.21 16.30 5.72 21.31 17.55 7.19 21.76 16.92 6.46 2 0 15.03 -999 ? MG MG A1001 >LEU~C 59 24.24 15.84 0.81 22.57 15.21 -0.49 23.41 15.53 0.16 3 0 18.56 -999 ? MG MG A1001 >LEU~C 60 28.72 17.70 2.57 28.94 19.15 0.94 28.83 18.42 1.76 3 0 18.60 -999 ? MG MG A1001 >LEU~C 61 27.69 14.93 7.23 27.98 16.23 8.97 27.83 15.58 8.10 3 0 11.93 -999 ? MG MG A1001 >LYS~C 62 27.56 11.43 4.42 24.17 7.42 1.27 25.86 9.43 2.84 2 0 15.20 -999 ? MG MG A1001 >ALA~C 63 29.83 12.01 1.40 29.80 13.26 0.54 29.81 12.64 0.97 2 0 17.18 -999 ? MG MG A1001 >SER~C 64 32.87 12.47 3.71 32.32 13.23 5.97 32.60 12.85 4.84 2 0 13.23 -999 ? MG MG A1001 >ASP~C 65 31.37 8.21 5.51 31.19 8.32 7.61 31.28 8.26 6.56 2 0 9.74 -999 ? MG MG A1001 >SER.C 66 33.58 7.70 1.49 31.61 6.61 0.58 32.60 7.16 1.03 2 0 16.35 -999 ? MG MG A1001 >ILE.C 67 36.92 11.22 0.82 36.50 12.54 0.67 36.71 11.88 0.74 3 0 19.01 -999 ? MG MG A1001 >GLU~C 68 41.15 6.95 2.17 40.29 5.93 3.83 40.72 6.44 3.00 2 0 18.30 -999 ? MG MG A1001 >ALA~C 69 41.31 11.85 5.42 41.53 11.74 6.95 41.42 11.79 6.19 2 0 15.46 -999 ? MG MG C1001 >SER~C 70 44.64 11.98 3.42 45.02 9.81 2.34 44.83 10.89 2.88 2 0 21.43 -999 ? MG MG C1001 >GLN~C 71 41.90 10.57 -0.99 40.33 9.11 -1.42 41.11 9.84 -1.20 2 0 22.30 -999 ? MG MG A1001 >ALA~C 72 40.92 15.67 2.20 40.08 15.59 3.46 40.50 15.63 2.83 2 0 17.87 -999 ? MG MG C1001 >VAL~C 73 44.29 17.04 3.33 45.81 16.54 4.80 45.05 16.79 4.06 3 0 19.24 -999 ? MG MG C1001 >ALA~C 74 45.49 17.08 -0.30 45.60 15.85 -1.16 45.54 16.47 -0.73 2 0 24.10 -999 ? MG MG C1001 >LEU~C 75 40.92 18.36 -1.40 39.72 17.26 -2.86 40.32 17.81 -2.13 3 0 23.49 -999 ? MG MG C1001 >ILE~C 76 42.30 21.51 2.66 41.56 21.53 3.67 41.93 21.52 3.16 3 0 19.68 -999 ? MG MG C1001 >ALA~C 77 46.42 22.11 0.98 47.45 21.02 1.23 46.93 21.56 1.10 2 0 23.53 -999 ? MG MG C1001 >ARG~C 78 44.25 20.55 -5.05 44.32 22.14 -7.72 44.28 21.35 -6.38 2 0 30.54 -999 ? MG MG C1001 >MET.C 79 43.74 25.87 -2.02 40.28 24.80 0.28 42.01 25.34 -0.87 2 0 23.02 -999 ? MG MG C1001 >ASP~C 80 43.74 30.58 -3.42 41.65 30.70 -3.06 42.70 30.64 -3.24 2 0 28.96 -999 ? MG MG C1001 >GLU~C 81 48.06 31.88 0.57 48.48 30.20 1.88 48.27 31.04 1.23 2 0 27.24 -999 ? MG MG C1001 >GLU~C 82 40.24 34.98 0.53 40.46 36.92 1.46 40.35 35.95 0.99 2 0 29.32 -999 ? MG MG C1001 >ARG~C 83 38.90 29.69 -2.46 38.86 26.86 -3.63 38.88 28.28 -3.05 2 0 27.15 -999 ? MG MG C1001 >LYS~C 84 42.57 28.51 3.38 47.92 25.83 1.42 45.25 27.17 2.40 2 0 25.20 -999 ? MG MG C1001 >LYS~C 85 42.06 31.51 5.65 40.99 37.87 6.10 41.53 34.69 5.88 2 0 27.37 -999 ? MG MG C1001 >TYR~C 86 37.23 32.66 4.81 37.23 35.46 4.60 37.23 34.06 4.70 3 0 24.67 -999 ? MG MG C1001 >VAL~C 87 38.84 26.95 6.36 39.22 25.26 5.04 39.03 26.11 5.70 3 0 18.80 -999 ? MG MG C1001 >ALA~C 88 41.25 27.70 9.22 42.55 28.49 9.15 41.90 28.09 9.18 2 0 18.84 -999 ? MG MG C1001 >SER~C 89 38.68 30.11 10.71 39.11 32.25 9.68 38.90 31.18 10.19 2 0 20.48 -999 ? MG MG C1001 >TYR~C 90 34.40 25.84 9.27 32.74 23.60 9.56 33.57 24.72 9.41 3 0 14.83 -999 ? MG MG C1001 >LEU~C 91 39.25 24.34 11.68 39.32 22.66 10.25 39.28 23.50 10.96 3 0 13.24 -999 ? MG MG C1001 >GLY~C 92 38.77 27.59 14.85 38.05 27.35 14.62 38.41 27.47 14.73 1 0 13.92 -999 ? MG MG C1001 >VAL~C 93 35.20 28.63 15.70 34.19 29.77 14.08 34.70 29.20 14.89 3 0 15.03 -999 ? MG MG C1001 >ILE~C 94 34.54 23.80 15.13 34.31 22.67 14.28 34.42 23.23 14.70 3 0 9.98 -999 ? MG MG C1001 >MET~C 95 36.47 24.51 19.04 37.67 21.45 18.46 37.07 22.98 18.75 2 0 6.81 -999 ? MG MG C1001 >ALA~C 96 35.92 27.98 20.53 36.07 29.26 19.73 36.00 28.62 20.13 2 0 13.92 -999 ? MG MG C1001 >SER.C 97 33.44 28.95 23.24 32.17 28.24 25.16 32.81 28.60 24.20 2 0 14.01 -999 ? MG MG C1001 >ASP.C 98 32.29 32.46 25.75 30.27 32.02 26.26 31.28 32.24 26.00 2 0 18.31 -999 ? MG MG C1001 >GLY.C 99 35.56 33.78 22.22 35.59 33.19 22.75 35.58 33.48 22.48 1 0 18.45 -999 ? MG MG C1001 >ASP.C 100 37.64 31.52 25.69 38.15 33.34 26.63 37.90 32.43 26.16 2 0 19.06 -999 ? MG MG C1001 >ILE.C 101 40.34 28.24 21.85 41.13 27.79 20.83 40.74 28.01 21.34 3 0 13.65 -999 ? MG MG C1001 >ASP~C 102 40.24 24.88 26.61 38.74 25.71 27.86 39.49 25.30 27.24 2 0 12.93 -999 ? MG MG C1001 >ASP~C 103 45.56 24.22 26.77 46.10 25.99 27.80 45.83 25.10 27.29 2 0 16.51 -999 ? MG MG C1001 >ASN~C 104 42.92 19.92 25.23 43.74 19.21 27.10 43.33 19.57 26.17 2 0 11.02 -999 ? MG MG C1001 >GLU~C 105 39.01 21.89 22.52 39.11 21.38 24.58 39.06 21.64 23.55 2 0 7.93 -999 ? MG MG C1001 >LEU~C 106 44.31 26.16 21.30 45.58 27.84 20.74 44.94 27.00 21.02 3 0 14.92 -999 ? MG MG C1001 >ALA~C 107 46.55 22.19 20.25 46.99 21.20 21.35 46.77 21.70 20.80 2 0 12.82 -999 ? MG MG C1001 >LEU~C 108 42.91 19.45 18.39 42.73 17.50 19.33 42.82 18.48 18.86 3 0 8.09 -999 ? MG MG C1001 >TRP~C 109 41.98 25.41 14.02 42.20 29.11 15.41 42.09 27.26 14.71 3 0 14.82 -999 ? MG MG C1001 >THR~C 110 46.99 24.13 15.48 48.37 25.16 16.75 47.68 24.65 16.12 2 0 16.58 -999 ? MG MG C1001 >LEU~C 111 47.99 19.31 15.33 49.11 17.47 14.92 48.55 18.39 15.12 3 0 14.45 -999 ? MG MG C1001 >ILE~C 112 43.70 19.91 12.08 42.29 19.93 11.83 42.99 19.92 11.95 3 0 12.36 -999 ? MG MG C1001 >SER~C 113 46.00 23.65 10.50 44.66 25.26 11.70 45.33 24.45 11.10 2 0 16.18 -999 ? MG MG C1001 >THR~C 114 49.69 22.67 10.22 51.38 22.58 11.62 50.53 22.63 10.92 2 0 19.61 -999 ? MG MG C1001 >LEU~C 115 48.32 18.16 9.04 49.28 16.97 10.59 48.80 17.56 9.82 3 0 17.29 -999 ? MG MG C1001 >CYH~C 116 46.53 21.08 5.97 44.17 19.83 6.69 45.35 20.46 6.33 2 0 17.07 -999 ? MG MG C1001 >GLY~C 117 48.83 24.06 5.17 48.13 24.15 5.59 48.48 24.10 5.38 1 0 22.22 -999 ? MG MG C1001 >LEU.C 118 45.31 26.20 7.63 43.55 25.16 6.78 44.43 25.68 7.21 3 0 19.17 -999 ? MG MG C1001 >PRO.C 119 45.59 30.80 7.18 47.28 29.50 7.82 46.43 30.15 7.50 3 0 22.61 -999 ? MG MG C1001 >THR.C 120 47.85 30.41 11.95 49.93 30.28 12.40 48.89 30.35 12.17 2 0 22.30 -999 ? MG MG C1001 >MET.C 121 45.55 32.92 13.59 41.89 32.24 11.55 43.72 32.58 12.57 2 0 20.21 -999 ? MG MG C1001 >THR~C 122 44.08 33.91 16.93 44.32 36.06 17.28 44.20 34.98 17.11 2 0 22.71 -999 ? MG MG C1001 >VAL~C 123 40.61 32.78 17.93 39.61 32.15 19.81 40.11 32.47 18.87 3 0 17.77 -999 ? MG MG C1001 >MET~C 124 39.51 36.46 17.84 40.65 40.18 19.66 40.08 38.32 18.75 2 0 25.33 -999 ? MG MG C1001 >GLU~C 125 43.01 37.28 13.88 44.90 36.57 13.35 43.95 36.92 13.62 2 0 24.29 -999 ? MG MG C1001 >ALA~C 126 38.74 33.21 13.34 38.98 31.83 14.01 38.86 32.52 13.68 2 0 18.09 -999 ? MG MG C1001 >ILE~C 127 35.26 34.96 16.31 34.72 34.90 17.64 34.99 34.93 16.97 3 0 19.91 -999 ? MG MG C1001 >ASN~C 128 36.69 38.87 13.28 36.46 39.56 15.28 36.58 39.21 14.28 2 0 24.80 -999 ? MG MG C1001 >ASN~C 129 37.80 35.06 9.42 39.72 35.97 9.34 38.76 35.51 9.38 2 0 23.90 -999 ? MG MG C1001 >MET~C 130 33.49 33.90 9.87 34.32 30.84 9.02 33.91 32.37 9.45 2 0 19.45 -999 ? MG MG C1001 >LYS~C 131 31.31 36.98 10.49 31.27 38.29 16.17 31.29 37.63 13.33 2 0 23.75 -999 ? MG MG C1001 >ASN.C 132 33.90 38.83 6.97 34.24 40.58 8.15 34.07 39.70 7.56 2 0 28.20 -999 ? MG MG C1001 >LEU.C 133 31.81 33.78 5.32 33.09 32.60 4.07 32.45 33.19 4.70 3 0 24.18 -999 ? MG MG C1001 >MET.D 11 62.13 -1.57 6.17 59.06 -0.94 8.49 60.59 -1.25 7.33 2 0 31.11 -999 ? MG MG C1001 >THR.D 12 64.12 0.94 4.14 64.82 -0.16 2.42 64.47 0.39 3.28 2 0 37.85 -999 ? MG MG C1001 >PHE.D 13 61.69 4.61 5.95 59.66 3.41 7.49 60.68 4.01 6.72 3 0 30.92 -999 ? MG MG C1001 >SER~D 14 64.34 7.35 1.41 62.41 8.32 0.45 63.37 7.83 0.93 2 0 34.37 -999 ? MG MG C1001 >GLY~D 15 65.81 10.67 2.66 65.05 10.47 2.33 65.43 10.57 2.50 1 0 35.54 -999 ? MG MG C1001 >GLN~D 16 62.81 13.00 -0.95 64.17 11.81 -2.13 63.49 12.40 -1.54 2 0 36.79 -999 ? MG MG C1001 >GLU~D 17 59.55 7.99 1.84 59.59 5.96 1.28 59.57 6.98 1.56 2 0 32.32 -999 ? MG MG C1001 >LEU~D 18 64.03 9.91 6.81 64.87 7.97 7.32 64.45 8.94 7.07 3 0 32.59 -999 ? MG MG C1001 >THR~D 19 62.22 14.02 6.22 63.27 15.49 5.00 62.74 14.76 5.61 2 0 31.85 -999 ? MG MG C1001 >ALA~D 20 58.41 13.51 5.97 57.70 12.64 4.94 58.06 13.07 5.45 2 0 27.33 -999 ? MG MG C1001 >ILE~D 21 59.03 9.88 9.26 59.18 8.57 9.36 59.10 9.23 9.31 3 0 26.87 -999 ? MG MG C1001 >ILE~D 22 61.88 13.97 11.21 62.46 14.23 11.82 62.17 14.10 11.52 3 0 28.17 -999 ? MG MG C1001 >LYS~D 23 58.12 16.54 9.84 57.69 21.80 8.27 57.91 19.17 9.05 2 0 26.19 -999 ? MG MG C1001 >MET~D 24 55.11 14.68 11.30 52.63 14.37 8.90 53.87 14.53 10.10 2 0 20.79 -999 ? MG MG C1001 >ALA~D 25 56.83 14.20 14.69 58.13 13.45 14.97 57.48 13.83 14.83 2 0 23.35 -999 ? MG MG C1001 >LYS~D 26 57.82 17.92 14.74 59.73 21.60 10.47 58.77 19.76 12.60 2 0 26.97 -999 ? MG MG C1001 >SER~D 27 54.28 19.05 13.79 54.23 19.07 11.34 54.25 19.06 12.57 2 0 21.21 -999 ? MG MG C1001 >MET~D 28 52.78 16.84 16.51 52.18 12.75 17.56 52.48 14.80 17.03 2 0 17.10 -999 ? MG MG C1001 >VAL~D 29 55.14 17.95 19.32 57.16 16.96 19.22 56.15 17.46 19.27 3 0 20.72 -999 ? MG MG C1001 >MET~D 30 54.83 21.71 18.41 57.52 23.15 15.37 56.18 22.43 16.89 2 0 23.88 -999 ? MG MG C1001 >ALA~D 31 51.00 21.56 18.52 50.16 20.27 18.36 50.58 20.91 18.44 2 0 15.55 -999 ? MG MG C1001 >ASP.D 32 50.67 21.42 23.36 52.62 20.64 23.92 51.65 21.03 23.64 2 0 18.10 -999 ? MG MG C1001 >GLY.D 33 53.30 25.33 22.22 53.38 24.68 22.71 53.34 25.00 22.47 1 0 20.36 -999 ? MG MG C1001 >LYS.D 34 55.14 24.01 25.29 50.60 23.39 29.59 52.87 23.70 27.44 2 0 19.17 -999 ? MG MG C1001 >ILE.D 35 59.81 24.42 26.56 59.89 25.21 26.22 59.85 24.81 26.39 3 0 26.63 -999 ? MG MG C1001 >LYS~D 36 59.26 19.59 26.44 54.39 18.78 23.09 56.83 19.19 24.77 2 0 19.25 -999 ? MG MG C1001 >PRO~D 37 63.09 20.34 28.37 62.24 18.83 26.92 62.66 19.59 27.65 3 0 28.25 -999 ? MG MG C1001 >ALA~D 38 62.24 14.84 27.49 61.67 14.24 28.79 61.96 14.54 28.14 2 0 27.32 -999 ? MG MG C1001 >GLU~D 39 57.36 14.87 23.59 55.46 15.85 23.84 56.41 15.36 23.72 2 0 20.12 -999 ? MG MG C1001 >ILE~D 40 62.72 17.52 22.15 62.07 18.22 21.11 62.39 17.87 21.63 3 0 26.94 -999 ? MG MG C1001 >ALA~D 41 64.74 13.70 23.32 65.33 13.67 24.72 65.04 13.69 24.02 2 0 30.06 -999 ? MG MG C1001 >VAL~D 42 62.42 10.77 22.71 60.80 9.70 23.72 61.61 10.23 23.22 3 0 26.64 -999 ? MG MG C1001 >MET~D 43 61.60 12.12 19.24 60.35 15.62 17.42 60.98 13.87 18.33 2 0 24.99 -999 ? MG MG C1001 >THR~D 44 65.35 12.33 18.40 66.13 14.11 19.39 65.74 13.22 18.89 2 0 30.60 -999 ? MG MG C1001 >ARG~D 45 66.92 7.14 23.50 64.32 8.11 24.90 65.62 7.63 24.20 2 0 29.94 -999 ? MG MG C1001 >GLU~D 46 62.11 6.49 20.73 62.78 4.50 21.12 62.45 5.50 20.92 2 0 29.30 -999 ? MG MG C1001 >PHE~D 47 63.79 9.83 13.30 63.06 10.22 10.60 63.43 10.03 11.95 3 0 29.69 -999 ? MG MG C1001 >MET~D 48 67.61 6.58 15.19 70.46 8.40 17.86 69.04 7.49 16.53 2 0 35.68 -999 ? MG MG C1001 >ARG~D 49 65.74 2.38 18.60 64.53 -0.16 19.83 65.13 1.11 19.21 2 0 32.87 -999 ? MG MG C1001 >PHE~D 50 62.94 4.95 11.48 60.38 5.17 12.27 61.66 5.06 11.87 3 0 29.42 -999 ? MG MG C1001 >GLY~D 51 68.77 3.33 11.51 68.48 4.12 11.28 68.63 3.72 11.40 1 0 36.50 -999 ? MG MG C1001 >ILE.D 52 69.88 7.99 10.65 68.77 8.62 9.87 69.33 8.30 10.26 3 0 36.04 -999 ? MG MG C1001 >LEU~D 53 74.33 8.53 13.19 75.42 7.03 12.07 74.87 7.78 12.63 3 0 40.84 -999 ? MG MG C1001 >GLN~D 54 72.30 12.70 18.01 72.90 12.34 20.07 72.60 12.52 19.04 2 0 37.44 -999 ? MG MG C1001 >ASP~D 55 75.29 13.89 13.19 76.54 14.56 14.76 75.92 14.22 13.98 2 0 41.40 -999 ? MG MG C1001 >GLN~D 56 73.15 10.87 9.45 73.13 9.03 8.45 73.14 9.95 8.95 2 0 40.02 -999 ? MG MG C1001 >VAL~D 57 68.59 13.00 12.74 67.60 11.92 14.39 68.09 12.46 13.56 3 0 33.42 -999 ? MG MG C1001 >ASP~D 58 70.81 17.09 14.14 70.86 16.45 16.18 70.83 16.77 15.16 2 0 35.58 -999 ? MG MG C1001 >LEU~D 59 71.28 16.40 8.87 71.62 16.11 6.75 71.45 16.26 7.81 3 0 38.14 -999 ? MG MG C1001 >LEU~D 60 66.58 14.10 8.84 66.86 12.40 7.42 66.72 13.25 8.13 3 0 33.67 -999 ? MG MG C1001 >LEU~D 61 65.26 17.56 12.79 63.88 18.36 14.37 64.57 17.96 13.58 3 0 29.97 -999 ? MG MG C1001 >LYS~D 62 66.46 20.86 9.96 69.56 25.62 9.26 68.01 23.24 9.61 2 0 37.30 -999 ? MG MG C1001 >ALA~D 63 65.76 19.73 6.38 66.18 18.44 5.67 65.97 19.08 6.02 2 0 34.25 -999 ? MG MG C1001 >SER~D 64 62.06 19.27 7.39 61.58 19.17 9.75 61.82 19.22 8.57 2 0 28.48 -999 ? MG MG C1001 >ASP~D 65 62.86 23.94 8.55 62.86 24.00 10.65 62.86 23.97 9.60 2 0 30.33 -999 ? MG MG C1001 >SER.D 66 61.98 23.41 4.19 64.15 24.34 3.79 63.06 23.88 3.99 2 0 34.41 -999 ? MG MG C1001 >ILE.D 67 59.25 19.59 3.25 59.56 18.34 3.57 59.40 18.97 3.41 3 0 29.68 -999 ? MG MG C1001 >GLU~D 68 54.57 23.23 1.88 54.18 24.86 3.14 54.37 24.04 2.51 2 0 27.30 -999 ? MG MG C1001 >ALA~D 69 53.63 19.45 6.35 53.01 19.92 7.67 53.32 19.68 7.01 2 0 22.25 -999 ? MG MG C1001 >SER~D 70 50.94 18.71 3.71 50.89 20.60 2.23 50.92 19.65 2.97 2 0 24.59 -999 ? MG MG C1001 >GLN~D 71 54.62 19.15 0.01 56.34 20.17 -0.82 55.48 19.66 -0.41 2 0 30.32 -999 ? MG MG C1001 >ALA~D 72 54.79 15.02 4.31 55.26 15.56 5.69 55.02 15.29 5.00 2 0 24.78 -999 ? MG MG C1001 >VAL~D 73 51.19 13.82 4.74 49.34 14.60 5.66 50.27 14.21 5.20 3 0 21.42 -999 ? MG MG C1001 >ALA~D 74 51.03 12.84 1.05 51.18 13.81 -0.07 51.10 13.32 0.49 2 0 26.06 -999 ? MG MG C1001 >LEU~D 75 55.77 11.66 1.54 57.12 12.90 0.45 56.45 12.28 0.99 3 0 28.90 -999 ? MG MG C1001 >ILE~D 76 53.30 9.61 5.71 53.76 9.77 7.00 53.53 9.69 6.35 3 0 23.70 -999 ? MG MG C1001 >ALA~D 77 49.82 8.22 3.14 48.77 9.26 2.86 49.30 8.74 3.00 2 0 23.06 -999 ? MG MG C1001 >ARG~D 78 53.46 8.25 -2.52 55.26 5.71 -2.38 54.36 6.98 -2.45 2 0 31.87 -999 ? MG MG C1001 >MET.D 79 53.27 3.98 2.11 55.79 5.74 5.07 54.53 4.86 3.59 2 0 27.34 -999 ? MG MG C1001 >ASP~D 80 53.49 -0.85 1.98 55.28 -0.85 3.08 54.38 -0.85 2.53 2 0 31.05 -999 ? MG MG C1001 >GLU~D 81 48.42 -1.50 4.78 47.46 0.32 5.44 47.94 -0.59 5.11 2 0 24.16 -999 ? MG MG A1001 >GLU~D 82 54.74 -4.74 6.92 54.70 -5.29 8.98 54.72 -5.02 7.95 2 0 30.53 -999 ? MG MG C1001 >ARG~D 83 58.31 1.98 4.12 60.24 0.23 2.46 59.28 1.10 3.29 2 0 34.24 -999 ? MG MG C1001 >LYS~D 84 52.80 2.95 8.11 48.01 4.85 4.43 50.40 3.90 6.27 2 0 23.07 -999 ? MG MG C1001 >LYS~D 85 52.53 0.64 11.16 53.86 -5.36 12.02 53.20 -2.36 11.59 2 0 28.99 -999 ? MG MG C1001 >TYR~D 86 57.42 -0.44 12.25 57.56 -3.15 12.94 57.49 -1.79 12.60 3 0 29.01 -999 ? MG MG C1001 >VAL~D 87 55.52 5.42 11.59 55.34 6.70 9.77 55.43 6.06 10.68 3 0 24.13 -999 ? MG MG C1001 >ALA~D 88 52.41 5.27 13.79 51.12 4.48 13.49 51.77 4.87 13.64 2 0 20.33 -999 ? MG MG C1001 >SER~D 89 54.39 3.32 16.45 54.24 1.01 15.79 54.32 2.17 16.12 2 0 24.07 -999 ? MG MG C1001 >TYR~D 90 58.80 7.59 15.23 60.24 10.00 15.41 59.52 8.80 15.32 3 0 25.42 -999 ? MG MG C1001 >LEU~D 91 53.58 9.34 15.74 53.91 10.76 14.07 53.75 10.05 14.91 3 0 19.81 -999 ? MG MG C1001 >GLY~D 92 53.01 6.90 19.61 53.75 7.12 19.57 53.38 7.01 19.59 1 0 19.41 -999 ? MG MG C1001 >VAL~D 93 56.16 6.43 21.72 57.57 5.05 20.75 56.87 5.74 21.23 3 0 23.37 -999 ? MG MG C1001 >ILE~D 94 56.98 11.05 20.22 57.53 11.97 19.22 57.25 11.51 19.72 3 0 22.03 -999 ? MG MG C1001 >MET~D 95 54.56 11.45 23.90 52.06 13.91 21.83 53.31 12.68 22.86 2 0 16.57 -999 ? MG MG C1001 >ALA.D 96 54.62 8.41 26.24 54.86 6.97 25.82 54.74 7.69 26.03 2 0 21.63 -999 ? MG MG C1001 >SER.D 97 55.74 9.06 29.83 55.61 10.44 31.86 55.68 9.75 30.84 2 0 23.43 -999 ? MG MG C1001 >ASP.D 98 56.15 6.18 33.33 57.74 7.18 34.32 56.95 6.68 33.82 2 0 27.24 -999 ? MG MG C1001 >GLY.D 99 54.31 4.11 29.25 54.10 4.82 29.52 54.20 4.46 29.38 1 0 23.45 -999 ? MG MG C1001 >ASP.D 100 50.90 6.93 31.16 50.99 5.47 32.66 50.94 6.20 31.91 2 0 21.85 -999 ? MG MG C1001 >ILE.D 101 49.91 9.16 25.94 50.15 8.52 24.60 50.03 8.84 25.27 3 0 16.49 -999 ? MG MG C1001 >ASP~D 102 47.42 12.78 29.54 47.94 14.48 28.41 47.68 13.63 28.98 2 0 14.57 -999 ? MG MG C1001 >ASP~D 103 42.63 12.73 27.55 41.72 11.21 28.76 42.17 11.97 28.16 2 0 10.92 -999 ? MG MG C1001 >ASN~D 104 45.39 16.72 25.18 45.49 18.04 23.47 45.44 17.38 24.32 2 0 10.61 -999 ? MG MG C1001 >GLU~D 105 50.09 13.95 25.46 51.35 13.14 26.97 50.72 13.54 26.22 2 0 17.10 -999 ? MG MG C1001 >LEU~D 106 45.31 9.55 23.44 44.65 7.56 22.82 44.98 8.55 23.13 3 0 11.86 -999 ? MG MG C1001 >ALA~D 107 44.01 12.90 20.74 43.27 14.08 21.41 43.64 13.49 21.07 2 0 7.82 -999 ? MG MG C1001 >LEU~D 108 48.09 15.25 19.49 48.07 17.34 20.11 48.08 16.29 19.80 3 0 12.56 -999 ? MG MG C1001 >TRP~D 109 50.14 8.63 17.26 49.59 5.42 19.50 49.86 7.03 18.38 3 0 16.72 -999 ? MG MG C1001 >THR~D 110 44.93 10.03 16.85 43.20 9.14 17.88 44.07 9.59 17.37 2 0 10.26 -999 ? MG MG C1001 >LEU~D 111 44.43 14.54 15.15 43.42 16.22 14.11 43.93 15.38 14.63 3 0 10.35 -999 ? MG MG C1001 >ILE~D 112 49.22 13.24 13.44 50.65 13.14 13.68 49.93 13.19 13.56 3 0 16.20 -999 ? MG MG C1001 >SER~D 113 47.30 9.11 12.41 48.17 7.77 14.27 47.73 8.44 13.34 2 0 16.07 -999 ? MG MG C1001 >THR~D 114 43.87 9.69 10.82 41.87 10.16 11.56 42.87 9.92 11.19 2 0 12.31 -999 ? MG MG C1001 >LEU~D 115 45.57 13.77 8.70 44.17 15.34 9.43 44.87 14.55 9.07 3 0 14.95 -999 ? MG MG C1001 >CYH~D 116 48.19 10.18 7.45 50.28 11.69 8.38 49.24 10.93 7.92 2 0 19.56 -999 ? MG MG C1001 >GLY~D 117 46.08 7.02 6.99 46.67 7.10 7.57 46.38 7.06 7.28 1 0 19.22 -999 ? MG MG C1001 >LEU.D 118 48.94 5.97 10.66 50.76 6.99 9.99 49.85 6.48 10.32 3 0 19.79 -999 ? MG MG C1001 >PRO.D 119 48.91 1.35 11.58 47.09 2.65 11.27 48.00 2.00 11.43 3 0 20.50 -999 ? MG MG C1001 >THR.D 120 45.07 2.63 15.10 43.05 3.19 15.69 44.06 2.91 15.39 2 0 15.17 -999 ? MG MG C1001 >MET.D 121 46.96 1.12 18.07 51.05 1.43 16.97 49.01 1.27 17.52 2 0 21.17 -999 ? MG MG C1001 >THR~D 122 47.39 1.32 21.83 47.07 -0.66 22.76 47.23 0.33 22.30 2 0 19.84 -999 ? MG MG C1001 >VAL~D 123 50.45 2.99 23.36 50.91 4.12 25.21 50.68 3.55 24.28 3 0 19.50 -999 ? MG MG C1001 >MET~D 124 51.61 -0.48 24.55 50.85 -3.78 27.06 51.23 -2.13 25.81 2 0 25.30 -999 ? MG MG C1001 >GLU~D 125 49.17 -2.67 20.53 47.44 -2.61 19.24 48.31 -2.64 19.89 2 0 21.61 -999 ? MG MG C1001 >ALA~D 126 53.54 1.31 19.75 53.07 2.75 19.89 53.31 2.03 19.82 2 0 21.59 -999 ? MG MG C1001 >ILE~D 127 55.99 0.84 23.99 56.20 1.47 25.22 56.10 1.16 24.61 3 0 25.26 -999 ? MG MG C1001 >ASN~D 128 55.24 -4.08 21.81 55.09 -4.83 23.81 55.16 -4.45 22.81 2 0 28.25 -999 ? MG MG C1001 >ASN~D 129 55.60 -1.35 17.07 53.96 -2.51 16.38 54.78 -1.93 16.72 2 0 26.02 -999 ? MG MG C1001 >MET~D 130 59.58 0.26 18.35 59.13 2.76 16.35 59.35 1.51 17.35 2 0 27.08 -999 ? MG MG C1001 >LYS~D 131 61.39 -2.41 20.40 65.02 -1.75 24.09 63.20 -2.08 22.25 2 0 34.22 -999 ? MG MG C1001 >ASN~D 132 60.25 -5.84 17.15 59.25 -6.61 18.88 59.75 -6.22 18.01 2 0 32.36 -999 ? MG MG C1001 >LEU.D 133 62.08 -1.05 14.84 61.94 0.21 13.09 62.01 -0.42 13.96 3 0 31.53 -999 ? MG MG C1001