REMARK SOURCE hebe.pdb HEADER LYASE 22-MAY-09 3HK4 COMPND MLR7391 PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MESORHIZOBIUM LOTI; SOURCE 3 ORGANISM_TAXID: 381; SOURCE 4 GENE: MLR7391, NP_107719.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 37 16 HET MSE A 41 16 HET MSE A 97 16 HET MSE B 1 8 HET MSE B 37 16 HET MSE B 41 16 HET MSE B 97 8 HET MSE C 1 8 HET MSE C 37 16 HET MSE C 41 16 HET MSE C 97 16 HET MSE D 1 8 HET MSE D 37 16 HET MSE D 41 16 HET MSE D 97 16 >GLY.A 0 22.75 37.42 40.30 23.36 36.97 39.99 23.06 37.20 40.15 1 0 1000.00 -999 ? >MET?A 1 26.54 36.92 40.50 28.36 33.11 39.50 27.45 35.02 40.00 2 0 1000.00 -999 ? >THR~A 2 28.31 40.24 40.26 28.85 40.89 42.22 28.58 40.57 41.24 2 0 1000.00 -999 ? >ILE~A 3 31.21 41.92 36.71 30.90 41.48 35.37 31.06 41.70 36.04 3 0 1000.00 -999 ? >ALA~A 4 33.59 40.67 40.24 33.61 41.59 41.44 33.60 41.13 40.84 2 0 1000.00 -999 ? >GLU~A 5 30.78 37.64 43.47 28.76 37.65 44.23 29.77 37.65 43.85 2 0 1000.00 -999 ? >ILE~A 6 31.32 36.15 36.94 30.33 36.05 35.90 30.83 36.10 36.42 3 0 1000.00 -999 ? >ALA~A 7 35.54 37.08 37.22 35.90 38.59 37.24 35.72 37.83 37.23 2 0 1000.00 -999 ? >LYS~A 8 37.17 35.71 40.36 38.02 33.82 45.51 37.60 34.76 42.94 2 0 1000.00 -999 ? >ASP~A 9 34.21 31.90 40.02 33.82 29.85 40.10 34.01 30.87 40.06 2 0 1000.00 -999 ? >PHE~A 10 36.39 32.72 33.82 37.12 32.36 31.17 36.76 32.54 32.50 3 0 1000.00 -999 ? >THR~A 11 40.12 33.20 36.94 40.99 35.16 37.07 40.56 34.18 37.01 2 0 1000.00 -999 ? >GLU~A 12 40.20 31.90 42.00 38.99 32.02 43.78 39.59 31.96 42.89 2 0 1000.00 -999 ? >LEU~A 13 37.96 27.81 37.00 36.22 26.85 37.86 37.09 27.33 37.43 3 0 1000.00 -999 ? >LEU~A 14 41.91 30.16 33.94 40.56 30.53 32.23 41.24 30.34 33.08 3 0 1000.00 -999 ? >LYS~A 15 44.72 29.18 37.27 45.44 34.32 40.69 45.08 31.75 38.98 2 0 1000.00 -999 ? >GLN~A 16 42.61 26.14 40.79 40.70 26.36 41.72 41.66 26.25 41.25 2 0 1000.00 -999 ? >GLY.A 17 43.94 24.32 35.04 43.22 24.47 35.40 43.58 24.39 35.22 1 0 1000.00 -999 ? >ASP~A 18 39.29 23.65 36.04 37.56 22.52 35.73 38.43 23.09 35.88 2 0 1000.00 -999 ? >ASN~A 19 40.93 25.39 30.40 42.74 26.23 31.11 41.84 25.81 30.75 2 0 1000.00 -999 ? >ALA~A 20 37.07 23.10 30.35 37.17 21.57 30.04 37.12 22.34 30.20 2 0 1000.00 -999 ? >GLY~A 21 35.15 23.63 33.56 35.44 24.22 33.08 35.30 23.93 33.32 1 0 1000.00 -999 ? >ALA~A 22 35.33 27.41 33.38 36.69 28.18 33.39 36.01 27.79 33.39 2 0 1000.00 -999 ? >ALA~A 23 34.18 27.32 29.79 34.95 26.62 28.66 34.56 26.97 29.23 2 0 1000.00 -999 ? >GLU~A 24 30.06 22.71 30.89 28.81 23.00 32.57 29.43 22.85 31.73 2 0 1000.00 -999 ? >LYS~A 25 30.18 26.93 33.58 31.11 28.03 39.72 30.65 27.48 36.65 2 0 1000.00 -999 ? >TYR~A 26 31.56 31.27 34.22 31.53 31.40 36.98 31.55 31.33 35.60 3 0 1000.00 -999 ? >ASN^A 27 31.12 29.66 27.34 33.23 29.85 27.40 32.18 29.76 27.37 2 0 1000.00 -999 ? >ALA^A 28 27.16 31.63 26.68 26.87 33.04 26.16 27.01 32.33 26.42 2 0 1000.00 -999 ? >ASP^A 29 24.35 28.74 23.98 23.65 27.49 25.54 24.00 28.11 24.76 2 0 1000.00 -999 ? >ASP^A 30 25.34 32.58 20.94 24.74 34.07 22.33 25.04 33.32 21.63 2 0 1000.00 -999 ? >ILE^A 31 30.77 32.12 23.79 31.95 31.63 24.35 31.36 31.87 24.07 3 0 1000.00 -999 ? >ALA^A 32 32.03 34.71 20.11 31.58 36.06 19.55 31.81 35.38 19.83 2 0 1000.00 -999 ? >SER^A 33 35.81 34.22 20.36 37.62 32.77 21.15 36.72 33.50 20.76 2 0 1000.00 -999 ? >TYR^A 34 36.38 38.24 18.15 33.78 38.65 17.36 35.08 38.44 17.75 3 0 1000.00 -999 ? >GLU.A 35 41.97 33.10 18.00 42.55 32.59 19.98 42.26 32.84 18.99 2 0 1000.00 -999 ? >ALA.A 36 44.55 38.46 17.87 45.62 38.83 18.89 45.09 38.64 18.38 2 0 1000.00 -999 ? >MET?A 37 46.19 36.67 14.94 48.21 33.00 13.96 47.20 34.83 14.45 2 0 1000.00 -999 ? >GLY.A 39 42.94 34.74 9.58 42.36 35.24 9.82 42.65 34.99 9.70 1 0 1000.00 -999 ? >PRO.A 40 41.26 31.56 7.19 40.44 33.21 8.51 40.85 32.38 7.85 3 0 1000.00 -999 ? >MET?A 41 39.44 30.91 11.50 39.89 26.87 10.13 39.67 28.89 10.81 2 0 1000.00 -999 ? >ALA.A 42 40.54 33.45 14.07 41.35 34.72 13.77 40.95 34.08 13.92 2 0 1000.00 -999 ? >VAL^A 43 36.85 34.08 14.66 35.95 35.86 13.92 36.40 34.97 14.29 3 0 1000.00 -999 ? >SER^A 44 34.63 31.50 16.35 34.61 29.45 17.66 34.62 30.48 17.01 2 0 1000.00 -999 ? >HIS^A 45 30.35 33.48 15.84 30.83 35.49 15.49 30.59 34.49 15.66 3 0 1000.00 -999 ? >GLY~A 46 29.12 28.90 19.47 29.87 29.20 19.75 29.50 29.05 19.61 1 0 1000.00 -999 ? >LYS~A 47 29.96 27.25 22.82 28.00 26.27 28.83 28.98 26.76 25.83 2 0 1000.00 -999 ? >GLU~A 48 29.76 21.43 20.73 28.10 20.24 20.21 28.93 20.83 20.47 2 0 1000.00 -999 ? >ALA~A 49 32.63 25.27 18.58 32.27 26.46 17.72 32.45 25.86 18.15 2 0 1000.00 -999 ? >LEU~A 50 34.57 27.95 22.18 35.81 29.63 22.80 35.19 28.79 22.49 3 0 1000.00 -999 ? >ARG~A 51 33.02 20.77 24.63 32.19 17.82 25.03 32.61 19.30 24.83 2 0 1000.00 -999 ? >GLN~A 52 34.36 20.87 18.73 32.61 21.10 17.50 33.48 20.98 18.11 2 0 1000.00 -999 ? >LYS~A 53 38.82 24.77 19.06 39.49 31.13 19.51 39.16 27.95 19.28 2 0 1000.00 -999 ? >SER~A 54 40.09 24.46 22.62 38.67 25.99 23.85 39.38 25.22 23.24 2 0 1000.00 -999 ? >GLN~A 55 40.02 18.22 22.14 40.97 17.71 23.97 40.49 17.96 23.06 2 0 1000.00 -999 ? >TRP~A 56 42.95 21.23 15.61 45.55 24.17 15.88 44.25 22.70 15.75 3 0 1000.00 -999 ? >TRP~A 57 45.84 26.89 20.54 47.79 26.43 23.90 46.82 26.66 22.22 3 0 1000.00 -999 ? >GLN~A 58 43.91 21.90 25.36 45.39 22.79 26.71 44.65 22.35 26.04 2 0 1000.00 -999 ? >GLU~A 59 44.09 17.32 20.71 44.09 15.22 20.82 44.09 16.27 20.76 2 0 1000.00 -999 ? >ASN~A 60 48.08 21.59 17.89 47.19 20.36 16.44 47.63 20.98 17.17 2 0 1000.00 -999 ? >HIS^A 61 49.77 24.61 20.99 49.14 25.64 19.28 49.45 25.13 20.13 3 0 1000.00 -999 ? >GLU^A 62 54.17 20.00 26.32 55.98 18.99 26.44 55.08 19.50 26.38 2 0 1000.00 -999 ? >VAL^A 63 52.12 24.02 27.69 50.44 25.34 28.28 51.28 24.68 27.98 3 0 1000.00 -999 ? >HIS^A 64 56.75 23.99 27.95 57.14 22.81 26.26 56.94 23.40 27.10 3 0 1000.00 -999 ? >GLY^A 65 53.60 26.31 32.82 53.42 26.55 32.11 53.51 26.43 32.46 1 0 1000.00 -999 ? >GLY^A 66 53.14 30.10 33.03 52.91 29.65 33.65 53.02 29.87 33.34 1 0 1000.00 -999 ? >SER^A 67 50.73 32.37 34.90 52.03 34.46 35.00 51.38 33.42 34.95 2 0 1000.00 -999 ? >VAL^A 68 47.35 34.08 34.79 45.52 33.04 34.35 46.43 33.56 34.57 3 0 1000.00 -999 ? >GLU^A 69 49.63 38.37 36.35 51.08 39.70 35.58 50.36 39.03 35.97 2 0 1000.00 -999 ? >GLY^A 70 43.93 39.33 37.04 44.13 38.67 37.57 44.03 39.00 37.31 1 0 1000.00 -999 ? >PRO^A 71 39.48 38.85 38.61 41.40 39.24 37.45 40.44 39.04 38.03 3 0 1000.00 -999 ? >TYR^A 72 43.46 43.55 35.46 46.02 42.84 36.25 44.74 43.19 35.86 3 0 1000.00 -999 ? >VAL^A 73 37.40 44.55 35.98 35.85 43.56 37.21 36.63 44.05 36.59 3 0 1000.00 -999 ? >ASN^A 74 36.37 48.31 33.42 35.54 50.21 32.94 35.96 49.26 33.18 2 0 1000.00 -999 ? >GLY.A 75 31.80 47.49 33.91 32.26 46.86 34.10 32.03 47.18 34.01 1 0 1000.00 -999 ? >ASP.A 76 29.33 44.38 31.10 29.93 45.35 29.19 29.63 44.87 30.15 2 0 1000.00 -999 ? >GLN^A 77 33.60 44.03 28.97 34.61 44.99 27.36 34.10 44.51 28.17 2 0 1000.00 -999 ? >PHE^A 78 36.69 39.32 33.65 36.12 36.67 33.10 36.41 38.00 33.38 3 0 1000.00 -999 ? >ALA^A 79 40.63 41.19 31.50 41.40 42.54 31.10 41.01 41.86 31.30 2 0 1000.00 -999 ? >LEU^A 80 42.87 37.16 32.27 41.63 36.20 33.74 42.25 36.68 33.01 3 0 1000.00 -999 ? >ARG^A 81 50.26 39.09 31.43 52.63 41.06 31.34 51.44 40.08 31.39 2 0 1000.00 -999 ? >PHE^A 82 46.14 34.34 29.50 43.42 34.08 30.00 44.78 34.21 29.75 3 0 1000.00 -999 ? >LYS^A 83 52.16 34.61 30.09 56.51 38.72 31.70 54.33 36.67 30.89 2 0 1000.00 -999 ? >PHE^A 84 51.03 30.38 28.07 49.41 30.82 25.78 50.22 30.60 26.92 3 0 1000.00 -999 ? >ASP^A 85 57.14 28.46 28.05 58.56 30.04 28.40 57.85 29.25 28.23 2 0 1000.00 -999 ? >VAL^A 86 54.41 26.58 24.95 52.78 27.18 23.58 53.60 26.88 24.26 3 0 1000.00 -999 ? >THR^A 87 55.75 24.29 22.25 57.50 23.06 22.33 56.63 23.68 22.29 2 0 1000.00 -999 ? >PRO^A 88 54.07 26.49 19.00 54.03 24.38 19.68 54.05 25.43 19.34 3 0 1000.00 -999 ? >LYS.A 89 53.58 20.80 17.39 50.32 16.93 19.81 51.95 18.87 18.60 2 0 1000.00 -999 ? >ALA.A 90 53.89 22.65 14.06 53.06 23.84 13.64 53.47 23.24 13.85 2 0 1000.00 -999 ? >THR.A 91 57.36 24.02 14.88 56.87 25.97 15.59 57.12 25.00 15.23 2 0 1000.00 -999 ? >GLY.A 92 58.60 21.95 17.82 58.66 22.76 17.68 58.63 22.36 17.75 1 0 1000.00 -999 ? >ARG.A 94 60.34 25.84 26.02 59.99 25.29 29.03 60.17 25.57 27.53 2 0 1000.00 -999 ? >VAL^A 95 58.04 30.09 22.67 56.99 30.12 20.76 57.51 30.11 21.71 3 0 1000.00 -999 ? >THR^A 96 56.65 32.42 25.27 57.56 33.34 26.97 57.10 32.88 26.12 2 0 1000.00 -999 ? >MET?A 97 53.08 33.58 24.57 50.77 30.58 22.36 51.92 32.08 23.46 2 0 1000.00 -999 ? >ASP^A 98 53.30 37.81 26.38 53.14 39.23 27.97 53.22 38.52 27.17 2 0 1000.00 -999 ? >GLU^A 99 47.65 35.49 25.26 46.40 34.35 23.96 47.03 34.92 24.61 2 0 1000.00 -999 ? >VAL^A 100 45.60 39.74 27.18 45.61 41.79 28.04 45.60 40.77 27.61 3 0 1000.00 -999 ? >GLY^A 101 42.13 38.27 27.12 42.29 38.97 27.60 42.21 38.62 27.36 1 0 1000.00 -999 ? >LEU^A 102 38.92 41.76 26.60 38.15 43.71 27.18 38.54 42.74 26.89 3 0 1000.00 -999 ? >TYR^A 103 37.11 36.86 29.43 39.26 35.16 28.90 38.18 36.01 29.16 3 0 1000.00 -999 ? >THR^A 104 32.33 40.36 28.16 31.68 41.66 26.64 32.00 41.01 27.40 2 0 1000.00 -999 ? >VAL^A 105 29.52 39.19 30.51 30.04 38.45 32.48 29.78 38.82 31.49 3 0 1000.00 -999 ? >ASN.A 107 22.12 37.37 31.16 20.87 38.93 30.44 21.49 38.15 30.80 2 0 1000.00 -999 ? >GLY.A 108 25.84 35.86 33.98 25.90 35.91 33.22 25.87 35.89 33.60 1 0 1000.00 -999 ? >LYS^A 109 27.54 34.30 30.96 25.53 30.51 33.28 26.54 32.40 32.12 2 0 1000.00 -999 ? >ILE^A 110 31.95 34.50 28.99 33.32 34.48 29.36 32.63 34.49 29.17 3 0 1000.00 -999 ? >THR^A 111 29.25 36.36 25.50 27.91 37.93 26.06 28.58 37.14 25.78 2 0 1000.00 -999 ? >GLU^A 112 33.67 39.07 22.40 33.72 41.09 21.67 33.69 40.08 22.04 2 0 1000.00 -999 ? >GLU^A 113 36.57 34.14 24.09 37.38 32.34 24.73 36.97 33.24 24.41 2 0 1000.00 -999 ? >ARG^A 114 38.32 42.19 21.03 36.42 41.92 18.58 37.37 42.05 19.80 2 0 1000.00 -999 ? >PHE^A 115 42.22 35.76 23.28 40.60 34.14 24.76 41.41 34.95 24.02 3 0 1000.00 -999 ? >TYR^A 116 43.67 42.64 23.12 41.11 43.76 23.01 42.39 43.20 23.07 3 0 1000.00 -999 ? >GLY.B 0 46.01 -4.24 0.21 46.17 -3.43 0.08 46.09 -3.84 0.14 1 0 1000.00 -999 ? >MET?B 1 44.28 -1.35 -1.58 40.94 0.42 0.41 42.61 -0.46 -0.59 2 0 1000.00 -999 ? >THR~B 2 46.14 0.64 -4.22 45.55 -0.23 -6.09 45.84 0.21 -5.15 2 0 1000.00 -999 ? >ILE~B 3 47.55 5.33 -4.74 48.05 6.07 -3.57 47.80 5.70 -4.15 3 0 1000.00 -999 ? >ALA~B 4 43.92 4.47 -7.05 44.11 3.73 -8.37 44.01 4.10 -7.71 2 0 1000.00 -999 ? >GLU~B 5 41.66 0.08 -5.83 42.39 -1.82 -5.27 42.03 -0.87 -5.55 2 0 1000.00 -999 ? >ILE~B 6 43.29 4.70 -1.14 44.16 4.68 0.03 43.73 4.69 -0.55 3 0 1000.00 -999 ? >ALA~B 7 41.63 7.73 -3.93 42.52 8.11 -5.11 42.08 7.92 -4.52 2 0 1000.00 -999 ? >ASP~B 9 37.30 4.23 -1.41 35.97 3.68 0.15 36.63 3.96 -0.63 2 0 1000.00 -999 ? >PHE~B 10 39.49 10.19 0.57 40.05 12.51 1.98 39.77 11.35 1.27 3 0 1000.00 -999 ? >THR~B 11 36.49 10.74 -3.23 37.41 11.49 -5.00 36.95 11.11 -4.12 2 0 1000.00 -999 ? >LEU~B 13 33.63 8.70 1.38 33.32 6.85 2.44 33.48 7.78 1.91 3 0 1000.00 -999 ? >LEU~B 14 34.55 13.72 -0.38 36.18 14.21 1.01 35.37 13.96 0.31 3 0 1000.00 -999 ? >LYS~B 15 30.89 13.21 -2.98 33.70 11.97 -8.51 32.29 12.59 -5.75 2 0 1000.00 -999 ? >GLN~B 16 28.43 8.97 -1.40 29.07 7.01 -0.79 28.75 7.99 -1.10 2 0 1000.00 -999 ? >GLY.B 17 28.90 14.21 1.84 29.15 13.43 1.90 29.03 13.82 1.87 1 0 1000.00 -999 ? >ASP~B 18 30.27 10.14 4.04 30.47 9.11 5.88 30.37 9.63 4.96 2 0 1000.00 -999 ? >ASN~B 19 33.43 15.27 5.38 32.72 16.35 3.68 33.08 15.81 4.53 2 0 1000.00 -999 ? >ALA~B 20 33.80 12.33 8.66 32.81 12.56 9.84 33.31 12.44 9.25 2 0 1000.00 -999 ? >GLY~B 21 33.60 8.75 7.49 34.10 9.38 7.19 33.85 9.06 7.34 1 0 1000.00 -999 ? >ALA~B 22 36.18 9.44 4.81 36.06 10.49 3.73 36.12 9.96 4.27 2 0 1000.00 -999 ? >ALA~B 23 38.56 10.90 7.48 38.29 12.18 8.23 38.42 11.54 7.85 2 0 1000.00 -999 ? >GLU~B 24 36.86 6.91 11.93 37.94 7.75 13.58 37.40 7.33 12.75 2 0 1000.00 -999 ? >LYS~B 25 38.56 5.53 7.49 35.67 2.08 3.00 37.12 3.80 5.24 2 0 1000.00 -999 ? >TYR~B 26 40.79 6.32 3.54 39.65 4.30 2.05 40.22 5.31 2.80 3 0 1000.00 -999 ? >ASN^B 27 42.95 10.70 8.69 41.98 12.17 7.53 42.46 11.43 8.11 2 0 1000.00 -999 ? >ALA^B 28 46.80 8.40 9.48 48.21 8.62 8.93 47.50 8.51 9.21 2 0 1000.00 -999 ? >ASP^B 29 47.52 7.71 14.23 46.30 6.03 14.55 46.91 6.87 14.39 2 0 1000.00 -999 ? >ASP^B 30 51.06 11.07 12.96 51.84 9.80 11.40 51.45 10.44 12.18 2 0 1000.00 -999 ? >ILE^B 31 46.54 13.03 9.23 45.31 13.52 8.69 45.93 13.28 8.96 3 0 1000.00 -999 ? >ALA^B 32 49.47 16.65 9.08 50.92 16.81 8.64 50.19 16.73 8.86 2 0 1000.00 -999 ? >SER^B 33 47.01 19.14 7.65 44.65 19.67 7.32 45.83 19.41 7.48 2 0 1000.00 -999 ? >TYR^B 34 50.50 21.64 5.91 52.61 20.46 7.24 51.55 21.05 6.57 3 0 1000.00 -999 ? >GLU.B 35 43.24 25.29 5.77 42.28 25.49 3.84 42.76 25.39 4.80 2 0 1000.00 -999 ? >ALA.B 36 47.14 27.89 2.64 46.71 28.08 1.17 46.92 27.99 1.90 2 0 1000.00 -999 ? >MET?B 37 45.74 30.91 4.43 43.48 33.23 2.47 44.61 32.07 3.45 2 0 1000.00 -999 ? >GLY.B 39 46.18 31.62 10.69 46.64 30.97 10.77 46.41 31.29 10.73 1 0 1000.00 -999 ? >PRO.B 40 43.67 32.17 14.08 45.16 30.66 13.49 44.42 31.41 13.78 3 0 1000.00 -999 ? >MET?B 41 44.59 26.78 12.94 41.15 25.58 15.02 42.87 26.18 13.98 2 0 1000.00 -999 ? >ALA.B 42 46.72 26.77 9.72 47.60 27.94 9.25 47.16 27.35 9.48 2 0 1000.00 -999 ? >VAL^B 43 48.89 23.74 10.50 51.03 23.69 10.07 49.96 23.72 10.29 3 0 1000.00 -999 ? >SER^B 44 47.47 20.77 12.30 45.46 19.68 12.98 46.46 20.23 12.64 2 0 1000.00 -999 ? >HIS^B 45 51.30 18.27 13.17 52.66 19.03 11.76 51.98 18.65 12.47 3 0 1000.00 -999 ? >GLY~B 46 47.01 14.37 14.63 46.71 14.74 13.98 46.86 14.56 14.30 1 0 1000.00 -999 ? >LYS~B 47 43.94 12.52 13.47 41.26 6.88 12.17 42.60 9.70 12.82 2 0 1000.00 -999 ? >GLU~B 48 41.01 11.57 18.14 40.65 10.21 16.50 40.83 10.89 17.32 2 0 1000.00 -999 ? >ALA~B 49 42.96 17.13 16.28 44.42 17.66 16.21 43.69 17.40 16.24 2 0 1000.00 -999 ? >LEU~B 50 42.43 16.42 11.51 42.78 17.16 9.46 42.61 16.79 10.49 3 0 1000.00 -999 ? >ARG~B 51 36.49 12.78 15.14 36.19 13.37 18.12 36.34 13.08 16.63 2 0 1000.00 -999 ? >GLN~B 52 38.95 17.77 18.44 37.00 17.38 19.31 37.97 17.58 18.88 2 0 1000.00 -999 ? >LYS~B 53 39.00 21.18 13.53 39.87 22.01 8.95 39.43 21.60 11.24 2 0 1000.00 -999 ? >SER~B 54 36.55 19.63 11.08 37.71 17.95 9.82 37.13 18.79 10.45 2 0 1000.00 -999 ? >GLN~B 55 33.49 17.51 14.95 33.08 16.78 16.93 33.28 17.15 15.94 2 0 1000.00 -999 ? >TRP~B 56 35.75 26.06 16.12 36.56 27.99 12.78 36.15 27.02 14.45 3 0 1000.00 -999 ? >TRP~B 57 36.18 25.52 8.06 33.33 24.45 5.62 34.76 24.99 6.84 3 0 1000.00 -999 ? >GLN~B 58 31.33 20.29 9.45 30.86 20.61 7.38 31.09 20.45 8.41 2 0 1000.00 -999 ? >GLU~B 59 29.22 24.72 15.94 28.00 23.14 16.67 28.61 23.93 16.30 2 0 1000.00 -999 ? >ASN~B 60 32.48 28.17 12.26 32.76 28.54 14.35 32.62 28.36 13.30 2 0 1000.00 -999 ? >HIS^B 61 32.19 27.72 7.50 34.10 28.52 7.83 33.14 28.12 7.66 3 0 1000.00 -999 ? >GLU^B 62 24.00 27.05 6.13 22.20 28.14 6.14 23.10 27.59 6.13 2 0 1000.00 -999 ? >VAL^B 63 27.26 24.74 3.68 28.18 22.89 4.45 27.72 23.82 4.07 3 0 1000.00 -999 ? >HIS^B 64 24.51 27.94 1.32 24.29 29.39 2.82 24.40 28.67 2.07 3 0 1000.00 -999 ? >GLY^B 65 26.09 23.07 -1.66 26.75 23.48 -1.30 26.42 23.28 -1.48 1 0 1000.00 -999 ? >GLY^B 66 29.20 22.02 -3.50 28.64 21.51 -3.72 28.92 21.77 -3.61 1 0 1000.00 -999 ? >SER^B 67 31.14 19.62 -5.68 31.88 21.20 -7.33 31.51 20.41 -6.50 2 0 1000.00 -999 ? >VAL^B 68 34.25 17.49 -5.65 34.83 16.43 -3.82 34.54 16.96 -4.74 3 0 1000.00 -999 ? >GLU^B 69 35.56 18.80 -10.30 36.38 20.17 -11.73 35.97 19.48 -11.02 2 0 1000.00 -999 ? >GLY^B 70 38.86 14.02 -8.98 38.06 13.70 -8.97 38.46 13.86 -8.98 1 0 1000.00 -999 ? >PRO^B 71 40.36 9.69 -7.67 40.08 11.89 -8.11 40.22 10.79 -7.89 3 0 1000.00 -999 ? >TYR^B 72 42.83 15.28 -10.91 40.68 16.67 -12.04 41.76 15.98 -11.47 3 0 1000.00 -999 ? >VAL^B 73 46.68 10.77 -9.16 46.15 8.73 -8.49 46.41 9.75 -8.83 3 0 1000.00 -999 ? >ASN^B 74 51.04 12.25 -9.69 53.02 12.14 -10.39 52.03 12.20 -10.04 2 0 1000.00 -999 ? >GLY.B 75 52.54 8.33 -7.52 51.75 8.54 -7.37 52.15 8.43 -7.45 1 0 1000.00 -999 ? >ASP.B 76 52.90 8.27 -2.71 54.12 10.15 -2.54 53.51 9.21 -2.63 2 0 1000.00 -999 ? >GLN^B 77 51.31 12.78 -3.12 52.32 14.63 -3.30 51.82 13.71 -3.21 2 0 1000.00 -999 ? >PHE^B 78 44.23 11.14 -3.89 42.93 10.94 -1.48 43.58 11.04 -2.68 3 0 1000.00 -999 ? >ALA^B 79 44.49 15.81 -5.80 45.16 16.71 -6.78 44.83 16.26 -6.29 2 0 1000.00 -999 ? >LEU^B 80 40.03 16.35 -4.37 39.36 14.28 -4.08 39.69 15.32 -4.22 3 0 1000.00 -999 ? >ARG^B 81 39.60 22.61 -9.39 37.84 24.39 -11.18 38.72 23.50 -10.29 2 0 1000.00 -999 ? >PHE^B 82 37.48 20.19 -2.29 38.41 17.82 -1.17 37.94 19.01 -1.73 3 0 1000.00 -999 ? >LYS^B 83 33.93 24.11 -4.89 31.92 28.17 -8.29 32.93 26.14 -6.59 2 0 1000.00 -999 ? >ASP^B 85 27.61 26.95 -2.38 26.26 28.53 -2.49 26.94 27.74 -2.43 2 0 1000.00 -999 ? >VAL^B 86 29.10 28.50 2.05 31.06 28.34 3.14 30.08 28.42 2.59 3 0 1000.00 -999 ? >THR^B 87 27.99 31.25 4.50 26.09 32.33 4.58 27.04 31.79 4.54 2 0 1000.00 -999 ? >PRO^B 88 32.09 32.39 5.55 30.23 31.72 6.63 31.16 32.06 6.09 3 0 1000.00 -999 ? >LYS.B 89 29.19 32.72 10.63 26.51 28.80 14.55 27.85 30.76 12.59 2 0 1000.00 -999 ? >ALA.B 90 32.23 35.03 10.96 33.68 34.61 10.68 32.95 34.82 10.82 2 0 1000.00 -999 ? >THR.B 91 31.04 37.25 8.09 32.34 36.52 6.52 31.69 36.88 7.31 2 0 1000.00 -999 ? >GLY.B 92 27.44 36.22 7.32 28.06 36.39 6.76 27.75 36.31 7.04 1 0 1000.00 -999 ? >ARG.B 94 24.89 32.10 -0.57 22.75 29.98 -1.25 23.82 31.04 -0.91 2 0 1000.00 -999 ? >VAL^B 95 30.72 33.02 -0.88 32.22 33.76 0.56 31.47 33.39 -0.16 3 0 1000.00 -999 ? >THR^B 96 31.90 30.22 -3.15 31.01 29.33 -4.91 31.45 29.78 -4.03 2 0 1000.00 -999 ? >MET?B 97 35.22 28.77 -2.07 35.29 28.32 2.16 35.26 28.54 0.04 2 0 1000.00 -999 ? >ASP^B 98 37.38 27.99 -6.00 37.85 26.93 -7.73 37.61 27.46 -6.86 2 0 1000.00 -999 ? >GLU^B 99 39.64 24.48 -1.21 40.20 24.76 0.87 39.92 24.62 -0.17 2 0 1000.00 -999 ? >VAL^B 100 42.63 22.14 -4.39 43.79 21.85 -6.26 43.21 21.99 -5.32 3 0 1000.00 -999 ? >GLY^B 101 43.46 19.47 -1.81 43.64 19.33 -2.65 43.55 19.40 -2.23 1 0 1000.00 -999 ? >LEU^B 102 47.86 18.07 -2.54 49.53 17.36 -3.75 48.69 17.71 -3.14 3 0 1000.00 -999 ? >TYR^B 103 44.09 14.22 -0.06 41.94 15.93 0.41 43.01 15.07 0.18 3 0 1000.00 -999 ? >THR^B 104 49.74 11.99 0.45 51.72 12.70 0.74 50.73 12.34 0.60 2 0 1000.00 -999 ? >VAL^B 105 49.32 8.26 1.12 47.55 7.22 0.29 48.43 7.74 0.70 3 0 1000.00 -999 ? >ASN.B 107 51.39 2.25 5.56 53.51 2.32 5.76 52.45 2.29 5.66 2 0 1000.00 -999 ? >GLY.B 108 47.26 2.86 3.08 47.62 3.40 3.49 47.44 3.13 3.29 1 0 1000.00 -999 ? >LYS^B 109 46.61 5.99 5.19 44.32 3.40 9.45 45.47 4.70 7.32 2 0 1000.00 -999 ? >ILE^B 110 45.34 10.53 4.11 44.38 11.24 3.35 44.86 10.89 3.73 3 0 1000.00 -999 ? >THR^B 111 49.67 11.09 6.13 51.34 9.93 5.40 50.51 10.51 5.77 2 0 1000.00 -999 ? >GLU^B 112 50.72 16.66 4.18 52.59 17.40 3.44 51.66 17.03 3.81 2 0 1000.00 -999 ? >GLU^B 113 44.87 17.13 5.20 42.83 17.22 5.68 43.85 17.17 5.44 2 0 1000.00 -999 ? >ARG^B 114 51.02 21.59 0.76 52.91 21.78 3.23 51.96 21.69 2.00 2 0 1000.00 -999 ? >PHE^B 115 43.27 21.97 2.06 42.32 19.60 3.07 42.79 20.78 2.56 3 0 1000.00 -999 ? >TYR^B 116 47.55 23.89 -3.16 49.71 22.24 -2.68 48.63 23.06 -2.92 3 0 1000.00 -999 ? >TYR.B 117 42.08 30.08 -1.09 40.42 32.35 -1.04 41.25 31.21 -1.07 3 0 1000.00 -999 ? >MET?C 1 33.84 2.12 10.39 35.76 4.45 13.77 34.80 3.29 12.08 2 0 1000.00 -999 ? >THR~C 2 32.90 -1.49 11.16 34.49 -2.82 10.51 33.69 -2.15 10.83 2 0 1000.00 -999 ? >ILE~C 3 30.42 -3.18 15.06 29.36 -2.26 15.52 29.89 -2.72 15.29 3 0 1000.00 -999 ? >ALA~C 4 34.85 -4.06 15.59 35.48 -5.22 14.85 35.16 -4.64 15.22 2 0 1000.00 -999 ? >GLU~C 5 37.69 -1.27 12.26 37.51 -0.54 10.27 37.60 -0.91 11.27 2 0 1000.00 -999 ? >ILE~C 6 33.17 1.52 16.45 32.04 2.38 16.16 32.61 1.95 16.31 3 0 1000.00 -999 ? >ALA~C 7 34.63 -1.16 19.58 34.04 -2.60 19.51 34.33 -1.88 19.54 2 0 1000.00 -999 ? >LYS~C 8 38.42 -1.46 19.49 43.73 -1.37 17.67 41.07 -1.41 18.58 2 0 1000.00 -999 ? >ASP~C 9 38.79 3.23 18.26 39.38 5.21 18.58 39.08 4.22 18.42 2 0 1000.00 -999 ? >PHE~C 10 34.17 3.04 23.22 32.48 3.68 25.32 33.32 3.36 24.27 3 0 1000.00 -999 ? >THR~C 11 37.94 0.34 24.37 37.56 -1.81 24.52 37.75 -0.74 24.44 2 0 1000.00 -999 ? >GLU~C 12 43.23 0.34 22.36 44.57 -0.14 23.96 43.90 0.10 23.16 2 0 1000.00 -999 ? >LEU~C 13 39.41 5.90 24.17 39.76 7.26 22.58 39.59 6.58 23.37 3 0 1000.00 -999 ? >LEU~C 14 37.65 2.75 28.17 35.56 3.51 28.14 36.61 3.13 28.15 3 0 1000.00 -999 ? >LYS~C 15 41.93 1.63 28.86 42.10 -4.09 26.18 42.02 -1.23 27.52 2 0 1000.00 -999 ? >GLN~C 16 45.03 4.56 26.29 44.97 5.38 24.33 45.00 4.97 25.31 2 0 1000.00 -999 ? >GLY.C 17 41.65 6.51 30.90 41.68 6.68 30.11 41.66 6.60 30.50 1 0 1000.00 -999 ? >ASP~C 18 41.02 9.08 26.88 40.47 10.93 25.97 40.74 10.00 26.42 2 0 1000.00 -999 ? >ASN~C 19 36.20 8.32 30.58 37.08 6.60 31.51 36.64 7.46 31.05 2 0 1000.00 -999 ? >ALA~C 20 35.74 12.04 28.15 36.34 13.34 28.78 36.04 12.69 28.47 2 0 1000.00 -999 ? >GLY~C 21 37.29 11.65 24.73 36.79 11.12 25.08 37.04 11.39 24.90 1 0 1000.00 -999 ? >ALA~C 22 35.68 8.29 24.05 35.82 7.01 24.88 35.75 7.65 24.47 2 0 1000.00 -999 ? >ALA~C 23 32.34 9.85 24.95 32.03 10.47 26.32 32.19 10.16 25.63 2 0 1000.00 -999 ? >GLU~C 24 33.36 15.45 22.31 34.04 15.36 20.32 33.70 15.40 21.32 2 0 1000.00 -999 ? >LYS~C 25 34.02 10.93 19.88 38.54 8.12 16.64 36.28 9.53 18.26 2 0 1000.00 -999 ? >TYR~C 26 33.06 6.35 19.42 35.26 5.62 17.89 34.17 5.98 18.65 3 0 1000.00 -999 ? >ASN^C 27 28.19 9.75 23.22 28.91 8.54 24.83 28.55 9.14 24.02 2 0 1000.00 -999 ? >ALA^C 28 25.20 9.87 19.76 24.07 8.89 19.42 24.64 9.38 19.59 2 0 1000.00 -999 ? >ASP^C 29 23.05 14.24 19.62 24.62 15.19 18.53 23.83 14.71 19.07 2 0 1000.00 -999 ? >ASP^C 30 19.27 11.18 21.15 19.53 10.03 19.38 19.40 10.60 20.27 2 0 1000.00 -999 ? >ILE^C 31 23.97 8.50 24.12 25.08 8.33 24.93 24.52 8.42 24.53 3 0 1000.00 -999 ? >ALA^C 32 20.42 6.63 26.35 19.19 5.79 25.87 19.80 6.21 26.11 2 0 1000.00 -999 ? >SER^C 33 22.36 5.35 29.40 24.27 5.57 30.82 23.32 5.46 30.11 2 0 1000.00 -999 ? >TYR^C 34 19.08 2.14 30.08 17.26 3.08 28.26 18.17 2.61 29.17 3 0 1000.00 -999 ? >GLU.C 35 23.83 4.20 35.81 25.88 3.57 35.57 24.85 3.88 35.69 2 0 1000.00 -999 ? >ALA.C 36 22.07 -1.28 36.88 23.09 -2.37 37.07 22.58 -1.83 36.98 2 0 1000.00 -999 ? >MET?C 37 21.19 0.11 40.28 22.66 2.80 43.05 21.92 1.46 41.67 2 0 1000.00 -999 ? >GLY.C 39 16.41 4.75 41.23 16.55 4.68 40.39 16.48 4.72 40.81 1 0 1000.00 -999 ? >PRO.C 40 13.31 7.38 40.54 15.11 6.86 39.27 14.21 7.12 39.91 3 0 1000.00 -999 ? >MET?C 41 18.24 8.97 37.94 18.70 12.59 40.24 18.47 10.78 39.09 2 0 1000.00 -999 ? >ALA.C 42 19.31 5.55 36.79 18.79 4.29 37.47 19.05 4.92 37.13 2 0 1000.00 -999 ? >VAL^C 43 18.11 6.44 33.27 16.39 5.48 32.40 17.25 5.96 32.83 3 0 1000.00 -999 ? >SER^C 44 19.77 9.31 31.32 21.71 10.74 31.20 20.74 10.02 31.26 2 0 1000.00 -999 ? >HIS^C 45 16.82 9.48 27.57 15.83 7.64 27.67 16.32 8.56 27.62 3 0 1000.00 -999 ? >GLY~C 46 21.33 12.97 25.89 21.72 12.36 26.28 21.52 12.67 26.09 1 0 1000.00 -999 ? >LYS~C 47 25.02 13.39 25.20 29.61 13.55 20.77 27.31 13.47 22.99 2 0 1000.00 -999 ? >GLU~C 48 25.46 19.11 27.59 27.52 19.50 27.28 26.49 19.31 27.44 2 0 1000.00 -999 ? >ALA~C 49 23.42 15.02 30.09 21.99 14.38 29.97 22.71 14.70 30.03 2 0 1000.00 -999 ? >LEU~C 50 25.93 11.07 29.01 26.10 8.98 29.38 26.01 10.03 29.19 3 0 1000.00 -999 ? >ARG~C 51 30.31 17.43 28.27 31.61 20.27 28.06 30.96 18.85 28.16 2 0 1000.00 -999 ? >GLN~C 52 25.86 18.05 32.36 24.05 18.89 31.69 24.95 18.47 32.02 2 0 1000.00 -999 ? >LYS~C 53 26.44 12.80 35.07 24.61 7.59 36.49 25.53 10.19 35.78 2 0 1000.00 -999 ? >SER~C 54 30.02 11.61 34.40 29.88 10.60 32.25 29.95 11.11 33.33 2 0 1000.00 -999 ? >GLN~C 55 31.74 17.38 35.88 33.79 17.51 35.39 32.77 17.45 35.64 2 0 1000.00 -999 ? >TRP~C 56 26.74 15.00 41.19 26.61 11.27 42.26 26.68 13.14 41.72 3 0 1000.00 -999 ? >TRP~C 57 29.38 7.63 39.41 33.12 6.39 39.36 31.25 7.01 39.38 3 0 1000.00 -999 ? >GLN~C 58 34.74 11.38 36.71 36.09 9.70 36.95 35.41 10.54 36.83 2 0 1000.00 -999 ? >GLU~C 59 33.53 16.77 40.48 32.79 18.76 40.48 33.16 17.76 40.48 2 0 1000.00 -999 ? >ASN~C 60 30.31 12.02 43.89 29.47 13.85 44.44 29.89 12.94 44.16 2 0 1000.00 -999 ? >HIS^C 61 32.28 7.74 42.94 30.23 7.42 43.16 31.25 7.58 43.05 3 0 1000.00 -999 ? >GLU^C 62 40.07 8.73 45.37 40.98 8.65 47.28 40.52 8.69 46.33 2 0 1000.00 -999 ? >VAL^C 63 38.88 5.72 41.61 37.94 5.33 39.69 38.41 5.53 40.65 3 0 1000.00 -999 ? >HIS^C 64 41.23 3.67 45.25 40.38 4.75 46.83 40.81 4.21 46.04 3 0 1000.00 -999 ? >GLY^C 65 42.52 1.85 39.72 41.73 1.66 40.05 42.12 1.75 39.88 1 0 1000.00 -999 ? >GLY^C 66 41.06 -1.01 37.77 41.66 -0.69 37.31 41.36 -0.85 37.54 1 0 1000.00 -999 ? >SER^C 67 40.76 -2.67 34.43 40.26 -4.93 35.03 40.51 -3.80 34.73 2 0 1000.00 -999 ? >VAL^C 68 38.73 -2.88 31.29 38.03 -1.08 30.22 38.38 -1.98 30.76 3 0 1000.00 -999 ? >GLU^C 69 39.40 -7.53 31.16 39.20 -9.24 32.32 39.30 -8.39 31.74 2 0 1000.00 -999 ? >GLY^C 70 36.98 -6.52 25.90 37.76 -6.16 25.90 37.37 -6.34 25.90 1 0 1000.00 -999 ? >PRO^C 71 36.51 -4.72 21.52 36.25 -5.58 23.57 36.38 -5.15 22.55 3 0 1000.00 -999 ? >TYR^C 72 33.64 -9.65 25.31 35.55 -10.32 27.24 34.60 -9.98 26.27 3 0 1000.00 -999 ? >VAL^C 73 31.23 -8.03 19.83 32.08 -6.86 18.12 31.65 -7.45 18.98 3 0 1000.00 -999 ? >ASN^C 74 27.09 -10.19 19.46 25.58 -11.38 18.56 26.34 -10.78 19.01 2 0 1000.00 -999 ? >GLY.C 75 26.13 -7.67 15.61 26.76 -7.35 16.07 26.44 -7.51 15.84 1 0 1000.00 -999 ? >ASP.C 76 24.35 -3.22 15.84 22.58 -3.79 17.10 23.46 -3.51 16.47 2 0 1000.00 -999 ? >GLN^C 77 24.31 -4.16 20.67 22.93 -5.08 21.98 23.62 -4.62 21.33 2 0 1000.00 -999 ? >PHE^C 78 31.34 -2.58 21.76 31.69 0.06 22.37 31.52 -1.26 22.06 3 0 1000.00 -999 ? >ALA^C 79 30.31 -5.41 25.66 29.79 -6.76 26.17 30.05 -6.09 25.91 2 0 1000.00 -999 ? >LEU^C 80 33.52 -3.09 28.12 34.78 -2.15 26.56 34.15 -2.62 27.34 3 0 1000.00 -999 ? >ARG^C 81 33.90 -9.04 33.73 36.06 -9.18 35.97 34.98 -9.11 34.85 2 0 1000.00 -999 ? >PHE^C 82 33.83 -1.30 32.91 33.24 -0.09 30.51 33.53 -0.70 31.71 3 0 1000.00 -999 ? >LYS^C 83 36.49 -3.96 37.55 38.25 -9.44 40.42 37.37 -6.70 38.98 2 0 1000.00 -999 ? >PHE^C 84 35.78 0.76 38.71 33.08 1.44 38.50 34.43 1.10 38.60 3 0 1000.00 -999 ? >ASP^C 85 39.62 -0.36 43.86 39.66 -2.36 44.50 39.64 -1.36 44.18 2 0 1000.00 -999 ? >VAL^C 86 36.58 3.14 44.29 34.54 3.48 43.51 35.56 3.31 43.90 3 0 1000.00 -999 ? >THR^C 87 35.81 5.13 47.42 37.12 5.31 49.13 36.46 5.22 48.28 2 0 1000.00 -999 ? >PRO^C 88 31.53 4.76 46.86 32.97 6.45 47.21 32.25 5.61 47.04 3 0 1000.00 -999 ? >LYS.C 89 32.52 10.26 49.05 35.82 14.24 47.90 34.17 12.25 48.48 2 0 1000.00 -999 ? >ALA.C 90 29.05 9.30 50.33 27.92 8.77 49.42 28.48 9.03 49.88 2 0 1000.00 -999 ? >THR.C 91 30.34 6.28 52.30 29.98 4.70 50.94 30.16 5.49 51.62 2 0 1000.00 -999 ? >GLY.C 92 34.12 6.71 52.58 33.71 6.01 52.39 33.92 6.36 52.49 1 0 1000.00 -999 ? >ARG.C 94 40.17 1.09 48.45 42.70 0.68 46.73 41.43 0.88 47.59 2 0 1000.00 -999 ? >VAL^C 95 34.84 -1.12 47.35 32.78 -0.38 47.67 33.81 -0.75 47.51 3 0 1000.00 -999 ? >THR^C 96 35.48 -3.07 44.15 36.84 -4.59 43.75 36.16 -3.83 43.95 2 0 1000.00 -999 ? >MET?C 97 32.85 -2.45 41.46 31.48 1.69 41.59 32.16 -0.38 41.52 2 0 1000.00 -999 ? >ASP^C 98 32.77 -6.51 39.44 33.40 -7.98 38.07 33.09 -7.24 38.75 2 0 1000.00 -999 ? >GLU^C 99 29.71 -2.25 36.93 29.33 -0.31 36.22 29.52 -1.28 36.58 2 0 1000.00 -999 ? >VAL^C 100 29.47 -5.27 32.32 29.16 -7.23 31.39 29.32 -6.25 31.85 3 0 1000.00 -999 ? >GLY^C 101 28.64 -2.47 29.87 28.81 -3.26 29.58 28.73 -2.87 29.73 1 0 1000.00 -999 ? >LEU^C 102 25.45 -3.97 26.80 24.70 -5.38 25.38 25.07 -4.67 26.09 3 0 1000.00 -999 ? >TYR^C 103 29.08 0.34 25.02 30.27 1.05 27.43 29.68 0.70 26.23 3 0 1000.00 -999 ? >THR^C 104 24.71 -0.29 20.89 22.61 -0.85 20.87 23.66 -0.57 20.88 2 0 1000.00 -999 ? >VAL^C 105 26.07 1.33 17.76 28.18 1.34 17.27 27.12 1.33 17.52 3 0 1000.00 -999 ? >LYS^C 106 23.99 2.85 14.97 18.25 4.25 16.50 21.12 3.55 15.73 2 0 1000.00 -999 ? >ASN.C 107 24.58 6.05 11.85 22.76 5.40 10.96 23.67 5.73 11.40 2 0 1000.00 -999 ? >GLY.C 108 28.90 4.96 13.85 28.25 5.08 14.25 28.57 5.02 14.05 1 0 1000.00 -999 ? >LYS^C 109 27.62 6.32 17.13 30.20 10.44 15.37 28.91 8.38 16.25 2 0 1000.00 -999 ? >ILE^C 110 27.75 4.79 21.75 28.62 4.12 22.74 28.19 4.46 22.25 3 0 1000.00 -999 ? >THR^C 111 23.07 5.09 20.81 21.40 4.20 19.79 22.24 4.65 20.30 2 0 1000.00 -999 ? >GLU^C 112 21.01 1.75 25.35 19.73 0.08 25.18 20.37 0.92 25.27 2 0 1000.00 -999 ? >GLU^C 113 25.68 4.25 28.18 27.28 5.37 28.99 26.48 4.81 28.58 2 0 1000.00 -999 ? >ARG^C 114 20.58 -2.70 28.82 18.16 -4.56 29.16 19.37 -3.63 28.99 2 0 1000.00 -999 ? >PHE^C 115 26.66 0.62 32.68 27.87 2.45 31.02 27.26 1.54 31.85 3 0 1000.00 -999 ? >TYR^C 116 24.13 -5.85 32.18 22.60 -5.71 29.89 23.36 -5.78 31.03 3 0 1000.00 -999 ? >TYR.C 117 26.09 -3.98 40.23 26.86 -4.00 42.96 26.48 -3.99 41.60 3 0 1000.00 -999 ? >MET?D 1 22.00 38.39 56.75 21.50 37.67 52.56 21.75 38.03 54.65 2 0 1000.00 -999 ? >THR~D 2 19.85 36.52 59.21 18.44 38.00 59.98 19.15 37.26 59.60 2 0 1000.00 -999 ? >ILE~D 3 18.30 31.82 59.49 19.22 30.71 59.04 18.76 31.26 59.26 3 0 1000.00 -999 ? >ALA~D 4 15.15 34.63 58.00 14.50 35.54 59.02 14.83 35.08 58.51 2 0 1000.00 -999 ? >GLU~D 5 16.99 39.26 56.36 18.49 40.72 56.74 17.74 39.99 56.55 2 0 1000.00 -999 ? >ILE~D 6 19.51 33.34 54.26 20.79 32.81 54.42 20.15 33.07 54.34 3 0 1000.00 -999 ? >ALA~D 7 15.44 31.85 53.70 14.72 31.40 54.94 15.08 31.63 54.32 2 0 1000.00 -999 ? >LYS~D 8 13.30 34.67 52.32 11.32 39.42 50.69 12.31 37.04 51.50 2 0 1000.00 -999 ? >ASP~D 9 17.05 36.16 49.57 17.77 37.02 47.73 17.41 36.59 48.65 2 0 1000.00 -999 ? >PHE~D 10 17.08 29.53 49.02 17.43 26.92 48.19 17.25 28.22 48.61 3 0 1000.00 -999 ? >THR~D 11 12.67 31.15 48.44 11.20 30.53 49.87 11.93 30.84 49.16 2 0 1000.00 -999 ? >GLU~D 12 11.03 36.17 47.78 11.19 38.21 48.35 11.11 37.19 48.07 2 0 1000.00 -999 ? >LEU~D 13 15.98 32.95 44.07 17.53 34.44 43.89 16.75 33.69 43.98 3 0 1000.00 -999 ? >LEU~D 14 12.84 28.66 44.74 14.48 27.33 45.20 13.66 28.00 44.97 3 0 1000.00 -999 ? >LYS~D 15 9.35 31.19 43.29 5.84 31.38 47.72 7.59 31.28 45.51 2 0 1000.00 -999 ? >GLN~D 16 11.65 35.55 41.31 13.40 36.75 41.60 12.52 36.15 41.45 2 0 1000.00 -999 ? >GLY.D 17 11.87 29.98 38.79 12.37 30.52 39.15 12.12 30.25 38.97 1 0 1000.00 -999 ? >ASP~D 18 16.01 32.24 39.58 17.96 32.60 38.89 16.99 32.42 39.24 2 0 1000.00 -999 ? >ASN~D 19 16.47 26.16 40.31 14.43 25.63 40.64 15.45 25.89 40.48 2 0 1000.00 -999 ? >ALA~D 20 20.39 27.92 39.50 20.84 27.87 38.03 20.61 27.90 38.76 2 0 1000.00 -999 ? >GLY~D 21 20.71 31.45 40.75 20.47 30.77 41.19 20.59 31.11 40.97 1 0 1000.00 -999 ? >ALA~D 22 19.52 30.54 44.23 18.12 29.99 44.57 18.82 30.27 44.40 2 0 1000.00 -999 ? >ALA~D 23 21.96 27.60 44.32 21.96 26.41 43.37 21.96 27.00 43.84 2 0 1000.00 -999 ? >GLU~D 24 26.42 30.95 41.37 27.95 29.47 41.06 27.19 30.21 41.21 2 0 1000.00 -999 ? >LYS~D 25 24.27 32.49 45.55 20.85 37.76 46.53 22.56 35.13 46.04 2 0 1000.00 -999 ? >TYR~D 26 21.60 31.76 49.30 20.65 34.35 49.65 21.12 33.06 49.47 3 0 1000.00 -999 ? >ASN^D 27 25.15 25.91 47.25 23.25 25.17 46.76 24.20 25.54 47.01 2 0 1000.00 -999 ? >ALA^D 28 28.30 26.30 50.47 28.39 25.71 51.84 28.35 26.01 51.15 2 0 1000.00 -999 ? >ASP^D 29 32.76 25.39 48.85 33.17 27.35 48.21 32.96 26.37 48.53 2 0 1000.00 -999 ? >ASP^D 30 31.84 21.44 51.50 31.26 22.57 53.26 31.55 22.01 52.38 2 0 1000.00 -999 ? >ILE^D 31 26.16 22.28 49.39 25.09 22.50 48.49 25.62 22.39 48.94 3 0 1000.00 -999 ? >ALA^D 32 25.82 17.83 50.98 26.06 17.19 52.37 25.94 17.51 51.68 2 0 1000.00 -999 ? >SER^D 33 22.59 16.92 49.16 21.18 17.37 47.27 21.89 17.14 48.22 2 0 1000.00 -999 ? >TYR^D 34 21.67 13.77 52.35 24.12 13.74 53.66 22.89 13.76 53.01 3 0 1000.00 -999 ? >GLU.D 35 18.23 12.88 45.61 17.01 14.54 45.28 17.62 13.71 45.45 2 0 1000.00 -999 ? >ALA.D 36 14.95 10.40 49.83 13.47 10.74 49.85 14.21 10.57 49.84 2 0 1000.00 -999 ? >MET?D 37 15.14 7.14 47.85 11.62 7.01 45.60 13.38 7.07 46.72 2 0 1000.00 -999 ? >GLY.D 39 19.66 5.57 43.60 20.23 5.74 44.12 19.94 5.65 43.86 1 0 1000.00 -999 ? >PRO.D 40 21.23 5.30 39.77 21.95 6.34 41.59 21.59 5.82 40.68 3 0 1000.00 -999 ? >MET?D 41 22.80 10.04 42.63 23.60 11.86 38.94 23.20 10.95 40.78 2 0 1000.00 -999 ? >ALA.D 42 21.00 9.86 46.01 20.67 8.55 46.69 20.83 9.20 46.35 2 0 1000.00 -999 ? >VAL^D 43 23.85 11.48 47.96 24.25 10.88 50.03 24.05 11.18 49.00 3 0 1000.00 -999 ? >SER^D 44 25.96 14.31 46.57 26.08 16.01 44.85 26.02 15.16 45.71 2 0 1000.00 -999 ? >HIS^D 45 29.29 14.82 49.91 28.46 13.92 51.60 28.87 14.37 50.76 3 0 1000.00 -999 ? >GLY~D 46 30.26 19.58 46.54 29.39 19.53 46.57 29.83 19.55 46.55 1 0 1000.00 -999 ? >LYS~D 47 28.73 22.74 45.15 28.42 29.14 45.20 28.57 25.94 45.17 2 0 1000.00 -999 ? >GLU~D 48 31.38 23.27 39.89 30.58 25.28 40.24 30.98 24.28 40.07 2 0 1000.00 -999 ? >ALA~D 49 29.00 18.52 41.64 29.46 17.57 42.69 29.23 18.05 42.16 2 0 1000.00 -999 ? >LEU~D 50 25.05 20.26 43.91 23.26 19.85 45.06 24.15 20.06 44.49 3 0 1000.00 -999 ? >ARG~D 51 27.11 25.19 38.21 29.08 23.81 36.21 28.10 24.50 37.21 2 0 1000.00 -999 ? >GLN~D 52 28.72 19.20 37.10 28.76 20.04 35.11 28.74 19.62 36.11 2 0 1000.00 -999 ? >LYS~D 53 23.40 17.05 38.92 20.14 13.78 42.50 21.77 15.41 40.71 2 0 1000.00 -999 ? >SER~D 54 20.89 19.93 38.62 21.05 21.06 40.71 20.97 20.49 39.66 2 0 1000.00 -999 ? >GLN~D 55 23.74 22.20 34.64 25.35 22.67 33.35 24.54 22.43 34.00 2 0 1000.00 -999 ? >TRP~D 56 22.23 13.53 33.79 19.05 12.18 35.68 20.64 12.86 34.73 3 0 1000.00 -999 ? >TRP~D 57 16.17 15.59 38.61 13.29 18.13 37.77 14.73 16.86 38.19 3 0 1000.00 -999 ? >GLN~D 58 17.15 21.87 35.25 15.10 22.35 35.69 16.13 22.11 35.47 2 0 1000.00 -999 ? >GLU~D 59 20.48 18.42 30.18 20.53 18.88 28.10 20.51 18.65 29.14 2 0 1000.00 -999 ? >ASN~D 60 16.83 13.76 32.53 18.44 12.99 31.45 17.63 13.38 31.99 2 0 1000.00 -999 ? >HIS^D 61 13.20 15.49 35.12 14.02 13.82 36.09 13.61 14.65 35.61 3 0 1000.00 -999 ? >GLU^D 62 8.82 19.83 29.72 8.20 19.83 27.66 8.51 19.83 28.69 2 0 1000.00 -999 ? >VAL^D 63 8.98 21.07 34.12 10.01 21.71 35.95 9.50 21.39 35.03 3 0 1000.00 -999 ? >HIS^D 64 4.74 20.26 32.22 5.28 18.71 30.93 5.01 19.49 31.57 3 0 1000.00 -999 ? >GLY^D 65 5.13 24.43 36.34 5.36 23.64 36.56 5.25 24.03 36.45 1 0 1000.00 -999 ? >GLY^D 66 5.09 24.27 40.11 4.87 25.03 39.90 4.98 24.65 40.00 1 0 1000.00 -999 ? >SER^D 67 4.63 26.01 43.45 2.96 24.60 44.49 3.79 25.31 43.97 2 0 1000.00 -999 ? >VAL^D 68 6.98 26.62 46.36 9.09 27.06 46.07 8.04 26.84 46.22 3 0 1000.00 -999 ? >GLU^D 69 3.22 26.36 49.22 1.69 24.98 49.59 2.46 25.67 49.41 2 0 1000.00 -999 ? >GLY^D 70 7.45 28.57 52.79 7.31 29.11 52.13 7.38 28.84 52.46 1 0 1000.00 -999 ? >PRO^D 71 10.95 31.52 54.19 9.62 29.77 53.67 10.29 30.65 53.93 3 0 1000.00 -999 ? >TYR^D 72 7.25 26.26 56.59 4.93 26.31 55.12 6.09 26.28 55.85 3 0 1000.00 -999 ? >VAL^D 73 12.10 28.36 59.79 13.32 30.22 59.57 12.71 29.29 59.68 3 0 1000.00 -999 ? >ASN^D 74 12.96 25.37 63.25 13.21 24.77 65.26 13.08 25.07 64.25 2 0 1000.00 -999 ? >GLY.D 75 16.95 27.73 64.25 16.64 27.87 63.45 16.79 27.80 63.85 1 0 1000.00 -999 ? >ASP.D 76 20.95 26.42 62.14 20.63 24.34 62.69 20.79 25.38 62.42 2 0 1000.00 -999 ? >GLN^D 77 18.18 23.29 59.83 17.65 21.28 60.36 17.92 22.29 60.10 2 0 1000.00 -999 ? >PHE^D 78 15.14 27.70 54.96 16.69 27.93 52.64 15.92 27.81 53.80 3 0 1000.00 -999 ? >ALA^D 79 11.85 24.04 55.04 11.00 23.09 55.87 11.43 23.57 55.46 2 0 1000.00 -999 ? >LEU^D 80 10.86 24.95 50.59 11.64 26.95 50.31 11.25 25.95 50.45 3 0 1000.00 -999 ? >ARG^D 81 3.96 20.41 50.62 1.59 20.15 48.67 2.78 20.28 49.65 2 0 1000.00 -999 ? >PHE^D 82 10.05 22.14 46.52 12.31 23.53 47.22 11.18 22.84 46.87 3 0 1000.00 -999 ? >LYS^D 83 4.75 20.74 44.29 -1.31 19.43 43.87 1.72 20.09 44.08 2 0 1000.00 -999 ? >PHE^D 84 8.03 19.88 40.80 10.00 18.07 41.65 9.01 18.98 41.23 3 0 1000.00 -999 ? >ASP^D 85 3.03 19.70 36.64 1.44 18.34 36.21 2.24 19.02 36.43 2 0 1000.00 -999 ? >VAL^D 86 6.94 17.32 35.32 8.93 17.02 36.21 7.94 17.17 35.76 3 0 1000.00 -999 ? >THR^D 87 7.53 14.90 32.45 6.44 14.82 30.65 6.98 14.86 31.55 2 0 1000.00 -999 ? >PRO^D 88 9.57 11.99 34.91 9.96 13.07 32.98 9.77 12.53 33.94 3 0 1000.00 -999 ? >LYS.D 89 12.38 11.82 29.71 15.06 16.23 27.47 13.72 14.02 28.59 2 0 1000.00 -999 ? >ALA.D 90 12.82 8.30 31.19 13.36 8.01 32.62 13.09 8.15 31.91 2 0 1000.00 -999 ? >THR.D 91 9.04 7.59 31.10 8.53 8.07 33.17 8.79 7.83 32.14 2 0 1000.00 -999 ? >GLY.D 92 7.36 10.29 29.00 7.13 9.98 29.74 7.25 10.13 29.37 1 0 1000.00 -999 ? >GLU.D 93 2.90 8.99 32.99 2.31 7.11 33.84 2.61 8.05 33.41 2 0 1000.00 -999 ? >ARG.D 94 1.84 16.85 32.36 1.38 19.91 32.25 1.61 18.38 32.30 2 0 1000.00 -999 ? >VAL^D 95 3.39 13.35 36.93 4.94 11.82 37.06 4.17 12.59 36.99 3 0 1000.00 -999 ? >THR^D 96 3.07 15.72 39.90 1.51 16.99 40.51 2.29 16.36 40.21 2 0 1000.00 -999 ? >MET?D 97 5.92 15.55 42.42 9.70 14.76 40.35 7.81 15.15 41.38 2 0 1000.00 -999 ? >ASP^D 98 3.94 16.29 46.47 3.23 17.37 48.14 3.58 16.83 47.30 2 0 1000.00 -999 ? >GLU^D 99 9.72 15.96 46.39 11.59 15.55 45.46 10.66 15.75 45.93 2 0 1000.00 -999 ? >VAL^D 100 9.61 18.77 51.31 8.75 18.98 53.30 9.18 18.87 52.30 3 0 1000.00 -999 ? >GLY^D 101 13.12 20.21 51.30 12.58 20.45 51.91 12.85 20.33 51.60 1 0 1000.00 -999 ? >LEU^D 102 15.05 19.87 55.60 15.00 20.21 57.73 15.02 20.04 56.67 3 0 1000.00 -999 ? >TYR^D 103 17.00 24.18 52.03 15.89 23.46 49.56 16.44 23.82 50.79 3 0 1000.00 -999 ? >THR^D 104 20.69 23.91 56.87 21.41 22.35 58.11 21.05 23.13 57.49 2 0 1000.00 -999 ? >VAL^D 105 22.44 27.36 56.94 21.37 29.15 56.23 21.91 28.25 56.59 3 0 1000.00 -999 ? >ASN.D 107 29.15 30.64 57.70 30.52 30.99 59.20 29.84 30.81 58.45 2 0 1000.00 -999 ? >GLY.D 108 25.25 32.47 55.48 25.51 31.73 55.45 25.38 32.10 55.47 1 0 1000.00 -999 ? >LYS^D 109 25.50 29.42 53.20 27.80 32.17 49.89 26.65 30.80 51.54 2 0 1000.00 -999 ? >ILE^D 110 22.41 26.04 51.61 21.14 25.89 51.03 21.77 25.96 51.32 3 0 1000.00 -999 ? >THR^D 111 25.67 23.44 54.00 26.17 24.03 56.00 25.92 23.74 55.00 2 0 1000.00 -999 ? >GLU^D 112 22.33 18.52 54.69 22.73 17.23 56.30 22.53 17.88 55.49 2 0 1000.00 -999 ? >GLU^D 113 20.53 20.09 49.16 20.08 20.75 47.21 20.30 20.42 48.18 2 0 1000.00 -999 ? >ARG^D 114 17.76 14.86 55.55 20.34 13.16 55.77 19.05 14.01 55.66 2 0 1000.00 -999 ? >PHE^D 115 15.28 17.25 48.47 16.61 19.58 47.76 15.94 18.42 48.12 3 0 1000.00 -999 ? >TYR^D 116 12.10 15.00 54.19 14.04 15.56 56.10 13.07 15.28 55.14 3 0 1000.00 -999 ?