REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 20-OCT-06 2NLV COMPND XISI PROTEIN-LIKE; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 STRAIN: ATCC 29413; SOURCE 5 GENE: YP_324325.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 44 8 HET MSE A 85 16 HET MSE A 86 16 HET MSE B 44 16 HET MSE B 85 16 HET MSE B 86 8 HET CL A 112 1 HET CL A 113 1 HET CL A 114 1 HET CL A 115 1 SITE 1 AC1 3 ARG A 103 ALA A 111 HOH A 195 SITE 1 AC2 5 ARG A 56 CYS A 57 GLN A 72 HOH A 237 SITE 1 AC3 2 ARG A 103 TRP B 48 SITE 1 AC4 3 LEU A 32 HOH A 135 HIS B 40 >GLY~A 0 32.26 12.90 -3.50 31.93 12.54 -2.80 32.10 12.72 -3.15 1 0 19.81 -999 ? CL CL A 112 >MET?A 1 33.32 15.16 -0.69 36.19 15.89 0.84 34.75 15.53 0.08 2 0 22.47 -999 ? CL CL A 112 >ASP~A 2 28.66 16.25 0.21 28.70 18.31 0.01 28.68 17.28 0.11 2 0 25.67 -999 ? CL CL A 112 >LYS~A 3 29.47 11.93 1.10 28.36 8.33 -3.49 28.92 10.13 -1.19 2 0 16.57 -999 ? CL CL A 112 >LEU~A 4 34.27 11.78 1.97 36.19 11.09 2.78 35.23 11.44 2.37 3 0 18.22 -999 ? CL CL A 112 >VAL~A 5 32.36 14.01 5.27 32.82 16.11 5.44 32.59 15.06 5.35 3 0 21.33 -999 ? CL CL A 115 >LYS~A 6 28.91 12.63 5.97 23.88 11.83 2.73 26.39 12.23 4.35 2 0 21.86 -999 ? CL CL A 112 >TYR~A 7 29.92 7.76 4.47 28.14 6.90 2.53 29.03 7.33 3.50 3 0 15.77 -999 ? CL CL A 112 >GLN~A 8 35.22 11.27 7.17 36.41 12.83 6.42 35.81 12.05 6.79 2 0 18.48 -999 ? CL CL A 115 >GLU~A 9 30.94 14.82 10.08 29.83 16.53 9.47 30.39 15.67 9.78 2 0 19.91 -999 ? CL CL A 115 >LEU~A 10 27.71 8.70 10.21 25.73 9.31 9.57 26.72 9.00 9.89 3 0 20.26 -999 ? CL CL A 115 >VAL~A 11 31.41 7.02 12.11 32.92 5.89 10.95 32.16 6.45 11.53 3 0 15.60 -999 ? CL CL A 115 >LYS~A 12 32.83 9.40 14.68 36.41 13.73 12.03 34.62 11.56 13.35 2 0 13.63 -999 ? CL CL A 115 >LEU~A 14 28.57 5.47 15.13 27.09 3.85 15.09 27.83 4.66 15.11 3 0 16.74 -999 ? CL CL A 115 >LEU~A 15 33.53 5.53 17.27 34.51 3.97 16.16 34.02 4.75 16.72 3 0 11.12 -999 ? CL CL A 115 >THR~A 16 31.88 8.16 20.44 32.38 10.24 20.40 32.13 9.20 20.42 2 0 9.78 -999 ? CL CL A 115 >ASN~A 17 27.15 6.93 20.73 26.44 8.90 20.31 26.79 7.91 20.52 2 0 15.43 -999 ? CL CL A 115 >TYR~A 18 29.25 1.56 20.40 27.39 -0.04 19.17 28.32 0.76 19.78 3 0 15.34 -999 ? CL CL A 113 >ALA~A 19 32.78 4.47 23.83 33.97 5.25 23.22 33.38 4.86 23.52 2 0 8.42 -999 ? CL CL A 115 >SER~A 20 30.74 6.76 26.13 28.50 7.32 25.36 29.62 7.04 25.74 2 0 13.18 -999 ? CL CL A 115 >ASP~A 21 27.93 2.78 26.55 26.09 3.79 26.28 27.01 3.28 26.42 2 0 16.44 -999 ? CL CL A 115 >ASP.A 22 33.68 2.34 27.94 35.16 1.22 28.97 34.42 1.78 28.46 2 0 11.30 -999 ? CL CL A 115 >VAL.A 23 32.28 0.28 31.77 30.34 0.11 32.80 31.31 0.19 32.29 3 0 15.93 -999 ? CL CL A 115 >SER.A 24 35.89 -0.80 32.01 36.47 -1.36 29.66 36.18 -1.08 30.83 2 0 12.69 -999 ? CL CL A 113 >ASP.A 25 38.83 -1.06 35.71 39.75 -0.62 37.56 39.29 -0.84 36.63 2 0 16.91 -999 ? CL CL A 115 >ASP.A 27 43.43 0.00 36.07 43.68 0.47 38.16 43.55 0.23 37.11 2 0 16.87 -999 ? CL CL A 115 >VAL^A 28 41.77 0.77 31.69 41.14 -1.18 30.92 41.46 -0.21 31.31 3 0 11.91 -999 ? CL CL A 115 >GLU^A 29 43.10 5.76 28.26 45.00 6.45 27.64 44.05 6.11 27.95 2 0 5.82 -999 ? CL CL A 115 >VAL^A 30 39.12 4.20 26.65 36.98 4.47 26.76 38.05 4.34 26.70 3 0 6.50 -999 ? CL CL A 115 >GLN^A 31 43.28 4.49 24.23 45.28 4.16 23.59 44.28 4.32 23.91 2 0 6.18 -999 ? CL CL A 115 >LEU^A 32 38.17 8.08 20.85 36.04 7.83 20.90 37.10 7.96 20.87 3 0 -5.35 -999 ? CL CL A 115s >ILE^A 33 42.45 5.43 17.65 43.70 4.72 17.87 43.08 5.08 17.76 3 0 7.37 -999 ? CL CL A 115 >LEU^A 34 39.22 9.89 15.39 37.44 9.33 16.58 38.33 9.61 15.98 3 0 8.42 -999 ? CL CL A 115 >ASP^A 35 43.65 8.49 11.63 44.94 9.11 10.14 44.30 8.80 10.88 2 0 14.07 -999 ? CL CL A 115 >THR.A 36 40.55 11.64 9.57 39.03 13.16 9.96 39.79 12.40 9.76 2 0 14.63 -999 ? CL CL A 115 >ARG.A 38 47.52 7.96 7.61 49.11 6.59 5.27 48.31 7.28 6.44 2 0 17.11 -999 ? CL CL A 114 >ASN.A 39 39.44 7.32 6.17 38.78 9.17 5.45 39.11 8.24 5.81 2 0 17.00 -999 ? CL CL A 114 >HIS^A 40 43.02 4.07 9.16 43.94 3.44 7.38 43.48 3.76 8.27 3 0 13.00 -999 ? CL CL A 114 >TYR^A 41 37.41 6.74 11.86 37.64 8.71 9.95 37.52 7.73 10.91 3 0 13.52 -999 ? CL CL A 115 >GLN^A 42 40.71 1.48 15.44 42.80 1.38 15.83 41.76 1.43 15.63 2 0 8.55 -999 ? CL CL A 113 >TRP^A 43 36.88 2.41 22.89 33.54 0.58 23.84 35.21 1.49 23.36 3 0 9.80 -999 ? CL CL A 115 >MET?A 44 40.12 0.55 22.10 43.85 -0.08 20.22 41.99 0.23 21.16 2 0 6.63 -999 ? CL CL A 113 >ASN^A 45 39.67 -1.38 26.50 37.62 -0.90 26.46 38.64 -1.14 26.48 2 0 9.94 -999 ? CL CL A 113 >VAL^A 46 44.13 -0.16 26.90 45.57 0.65 25.41 44.85 0.25 26.15 3 0 9.70 -999 ? CL CL A 115 >GLY^A 47 45.49 -0.86 30.39 45.43 -1.59 30.02 45.46 -1.22 30.20 1 0 12.55 -999 ? CL CL A 115 >TRP^A 48 48.71 -1.87 32.39 50.61 -5.17 31.62 49.66 -3.52 32.01 3 0 15.11 -999 ? CL CL A 113 >GLN^A 49 41.39 -5.54 34.04 39.84 -6.63 32.94 40.61 -6.08 33.49 2 0 13.75 -999 ? CL CL A 113 >GLY.A 50 46.14 -6.59 37.86 46.18 -6.36 37.06 46.16 -6.47 37.46 1 0 18.99 -999 ? CL CL A 113 >LEU.A 51 49.85 -9.38 36.55 51.29 -8.96 38.11 50.57 -9.17 37.33 3 0 20.16 -999 ? CL CL A 113 >ASN^A 52 45.24 -9.52 33.09 45.23 -11.17 34.45 45.24 -10.35 33.77 2 0 16.19 -999 ? CL CL A 113 >ARG^A 53 48.46 -4.60 28.25 48.93 -1.68 27.56 48.70 -3.14 27.90 2 0 11.78 -999 ? CL CL A 113 >ILE^A 54 43.02 -4.49 29.26 41.96 -5.43 29.36 42.49 -4.96 29.31 3 0 10.07 -999 ? CL CL A 113 >TYR^A 55 46.63 -3.72 23.34 47.23 -2.20 21.10 46.93 -2.96 22.22 3 0 6.71 -999 ? CL CL A 113 >ARG^A 56 39.13 -5.75 25.68 38.20 -5.27 28.61 38.66 -5.51 27.15 2 0 -10.03 -999 ? CL CL A 113s >CYH^A 57 39.91 -3.00 19.85 39.42 -1.77 17.44 39.66 -2.38 18.64 2 0 -5.56 -999 ? CL CL A 113s >VAL^A 58 36.18 -3.06 20.47 35.15 -2.64 22.31 35.66 -2.85 21.39 3 0 7.45 -999 ? CL CL A 113 >ILE^A 59 33.68 -0.95 17.38 32.61 -0.09 17.22 33.14 -0.52 17.30 3 0 10.73 -999 ? CL CL A 113 >HIS^A 60 39.35 -0.75 12.91 40.97 -0.24 11.66 40.16 -0.49 12.29 3 0 9.35 -999 ? CL CL A 113 >PHE^A 61 33.44 1.95 11.70 31.02 1.25 12.81 32.23 1.60 12.25 3 0 14.40 -999 ? CL CL A 113 >ASP^A 62 38.76 1.65 7.20 40.15 0.75 8.50 39.46 1.20 7.85 2 0 9.94 -999 ? CL CL A 114 >ILE^A 63 35.93 6.05 5.20 34.88 6.96 5.38 35.41 6.51 5.29 3 0 14.37 -999 ? CL CL A 112 >LYS^A 64 38.12 3.28 1.85 40.32 -2.14 2.39 39.22 0.57 2.12 2 0 5.59 -999 ? CL CL A 114 >ASP.A 65 37.40 3.49 -2.56 39.42 2.97 -2.88 38.41 3.23 -2.72 2 0 10.54 -999 ? CL CL A 112 >GLY.A 66 34.30 6.30 0.06 34.46 5.55 0.21 34.38 5.93 0.14 1 0 12.86 -999 ? CL CL A 112 >LYS^A 67 32.72 3.14 1.62 30.16 -0.72 -2.72 31.44 1.21 -0.55 2 0 7.93 -999 ? CL CL A 112 >ILE^A 68 31.54 2.82 6.27 30.94 3.61 7.30 31.24 3.21 6.78 3 0 12.98 -999 ? CL CL A 112 >TRP^A 69 35.66 -0.44 3.32 37.38 -3.80 2.26 36.52 -2.12 2.79 3 0 5.82 -999 ? CL CL A 112 >LEU^A 70 32.11 -3.06 9.89 31.46 -3.44 12.00 31.78 -3.25 10.94 3 0 12.01 -999 ? CL CL A 114 >GLN^A 71 38.16 -2.68 9.14 38.80 -3.66 7.39 38.48 -3.17 8.26 2 0 5.87 -999 ? CL CL A 114 >GLN^A 72 37.45 -5.39 16.38 38.51 -7.12 16.63 37.98 -6.25 16.51 2 0 -4.42 -999 ? CL CL A 113s >ASN^A 73 31.73 -5.55 15.70 30.04 -5.30 16.93 30.89 -5.43 16.32 2 0 12.16 -999 ? CL CL A 113 >LEU.A 74 34.59 -7.04 20.75 36.55 -7.83 20.13 35.57 -7.44 20.44 3 0 6.52 -999 ? CL CL A 113 >THR.A 75 29.98 -5.86 21.06 29.70 -3.89 20.25 29.84 -4.88 20.65 2 0 12.49 -999 ? CL CL A 113 >ASP.A 76 26.01 -8.56 21.80 25.34 -7.51 23.43 25.67 -8.03 22.61 2 0 17.10 -999 ? CL CL A 113 >ARG.A 77 24.29 -1.87 20.94 24.60 1.21 20.82 24.45 -0.33 20.88 2 0 18.83 -999 ? CL CL A 115 >ASN~A 78 23.69 -4.93 14.43 23.82 -5.63 12.45 23.76 -5.28 13.44 2 0 17.55 -999 ? CL CL A 112 >PRO~A 79 28.86 -2.40 14.78 26.78 -1.91 14.21 27.82 -2.16 14.49 3 0 15.48 -999 ? CL CL A 113 >ALA~A 80 26.23 -1.91 10.30 26.48 -3.16 9.49 26.35 -2.53 9.90 2 0 13.95 -999 ? CL CL A 112 >GLU~A 81 21.24 -3.88 10.74 20.44 -3.30 8.80 20.84 -3.59 9.77 2 0 17.95 -999 ? CL CL A 112 >GLU~A 82 23.22 0.58 15.36 24.43 0.24 17.02 23.82 0.41 16.19 2 0 18.83 -999 ? CL CL A 113 >LEU~A 83 26.13 2.70 9.51 28.09 3.23 10.18 27.11 2.97 9.85 3 0 16.43 -999 ? CL CL A 112 >VAL~A 84 21.95 2.17 7.86 21.40 0.39 6.71 21.67 1.28 7.28 3 0 17.63 -999 ? CL CL A 112 >MET?A 85 19.44 3.55 10.34 18.96 5.05 13.50 19.20 4.30 11.92 2 0 24.58 -999 ? CL CL A 112 >MET?A 86 21.65 6.68 10.27 24.66 5.91 13.36 23.16 6.30 11.82 2 0 20.02 -999 ? CL CL A 115 >GLY~A 87 21.36 7.09 6.41 21.90 6.57 6.64 21.63 6.83 6.53 1 0 20.74 -999 ? CL CL A 112 >VAL~A 88 24.26 5.00 5.09 26.31 4.75 5.84 25.28 4.87 5.46 3 0 16.38 -999 ? CL CL A 112 >PRO~A 89 24.10 4.74 0.68 23.60 3.47 2.45 23.85 4.10 1.56 3 0 15.75 -999 ? CL CL A 112 >ARG~A 90 20.77 -3.18 4.15 18.00 -2.71 5.55 19.38 -2.94 4.85 2 0 18.78 -999 ? CL CL A 112 >GLU~A 91 24.93 0.64 -2.18 22.81 1.01 -1.84 23.87 0.82 -2.01 2 0 14.57 -999 ? CL CL A 112 >ASP~A 92 28.14 3.01 1.04 28.05 3.92 -0.86 28.09 3.46 0.09 2 0 12.66 -999 ? CL CL A 112 >ILE^A 93 28.10 -0.92 5.08 27.51 -0.65 6.30 27.81 -0.78 5.69 3 0 11.43 -999 ? CL CL A 112 >VAL^A 94 31.74 -3.46 3.62 33.23 -3.51 1.96 32.49 -3.49 2.79 3 0 5.46 -999 ? CL CL A 112 >LEU^A 95 30.89 -7.28 6.42 28.99 -6.88 7.38 29.94 -7.08 6.90 3 0 9.40 -999 ? CL CL A 112 >GLY~A 96 35.74 -6.39 6.42 35.17 -6.75 6.91 35.46 -6.57 6.66 1 0 5.36 -999 ? CL CL A 114 >LEU~A 97 34.77 -8.25 10.77 32.74 -7.43 11.09 33.75 -7.84 10.93 3 0 9.84 -999 ? CL CL A 114 >GLN~A 98 31.35 -11.26 7.98 29.25 -11.53 7.63 30.30 -11.40 7.81 2 0 11.53 -999 ? CL CL A 112 >ALA~A 99 35.74 -13.25 4.55 35.83 -14.80 4.47 35.78 -14.02 4.51 2 0 8.30 -999 ? CL CL A 114 >PRO~A 100 38.38 -11.42 1.65 36.24 -12.01 1.74 37.31 -11.71 1.70 3 0 5.02 -999 ? CL CL A 114 >TYR~A 101 33.98 -16.67 0.39 32.77 -17.87 2.60 33.37 -17.27 1.50 3 0 11.18 -999 ? CL CL A 112 >ARG~A 103 33.94 -8.26 2.04 36.85 -8.24 2.92 35.40 -8.25 2.48 2 0 3.07 -999 ? CL CL A 114s >GLN~A 104 29.46 -11.73 -3.99 30.01 -12.14 -5.99 29.74 -11.94 -4.99 2 0 9.27 -999 ? CL CL A 112 >TYR~A 105 27.24 -14.27 -2.02 28.14 -14.92 -4.63 27.69 -14.59 -3.32 3 0 11.35 -999 ? CL CL A 112 >THR~A 106 25.85 -10.24 2.54 27.77 -9.42 3.12 26.81 -9.83 2.83 2 0 8.95 -999 ? CL CL A 112 >ASP~A 107 22.40 -7.49 4.45 21.00 -9.03 4.76 21.70 -8.26 4.60 2 0 15.52 -999 ? CL CL A 112 >TYR~A 108 25.89 -4.73 5.03 24.25 -4.87 7.27 25.07 -4.80 6.15 3 0 12.46 -999 ? CL CL A 112 >GLY~A 109 28.47 -4.11 -0.04 28.82 -4.57 0.50 28.65 -4.34 0.23 1 0 7.23 -999 ? CL CL A 112 >VAL~A 110 31.80 -4.84 -1.61 31.16 -6.15 -3.21 31.48 -5.50 -2.41 3 0 4.21 -999 ? CL CL A 112 >ALA~A 111 34.78 -2.70 -2.62 36.28 -3.21 -2.55 35.53 -2.96 -2.59 2 0 -3.85 -999 ? CL CL A 112s >LEU~B 4 53.68 18.11 22.44 51.77 17.05 22.17 52.73 17.58 22.30 3 0 14.21 -999 ? CL CL A 115 >VAL~B 5 55.65 18.49 18.47 55.26 20.27 17.25 55.46 19.38 17.86 3 0 18.38 -999 ? CL CL A 115 >TYR~B 7 58.60 13.42 22.40 60.63 13.59 24.30 59.61 13.50 23.35 3 0 18.69 -999 ? CL CL A 115 >GLN~B 8 52.90 14.90 18.37 51.62 16.60 18.17 52.26 15.75 18.27 2 0 13.85 -999 ? CL CL A 115 >GLU~B 9 57.21 16.30 13.85 55.53 15.71 12.59 56.37 16.01 13.22 2 0 19.17 -999 ? CL CL A 115 >LEU~B 10 60.55 11.15 17.13 62.64 11.68 17.33 61.60 11.41 17.23 3 0 21.30 -999 ? CL CL A 115 >VAL~B 11 56.87 8.63 16.52 55.49 8.22 18.17 56.18 8.43 17.34 3 0 16.06 -999 ? CL CL A 115 >LYS~B 12 55.37 9.38 13.09 52.36 14.66 13.28 53.86 12.02 13.19 2 0 16.14 -999 ? CL CL A 115 >LYS~B 13 58.72 8.90 11.41 64.10 8.98 10.13 61.41 8.94 10.77 2 0 26.42 -999 ? CL CL A 115 >LEU~B 14 59.58 5.44 14.63 60.83 3.84 15.43 60.21 4.64 15.03 3 0 21.13 -999 ? CL CL A 115 >LEU~B 15 54.67 4.56 13.08 53.87 3.74 14.91 54.27 4.15 13.99 3 0 16.83 -999 ? CL CL A 115 >THR~B 16 56.04 5.34 8.85 55.54 7.18 7.85 55.79 6.26 8.35 2 0 21.33 -999 ? CL CL A 115 >ASN~B 17 60.67 3.63 9.19 61.82 5.35 8.85 61.25 4.49 9.02 2 0 25.38 -999 ? CL CL A 113 >TYR~B 18 58.60 -0.45 11.98 60.54 -1.24 13.86 59.57 -0.85 12.92 3 0 19.59 -999 ? CL CL A 113 >ALA~B 19 54.67 0.56 7.74 53.50 1.61 7.97 54.08 1.08 7.85 2 0 17.17 -999 ? CL CL A 114 >SER~B 20 56.36 1.47 4.47 56.27 3.86 4.27 56.31 2.67 4.37 2 0 20.08 -999 ? CL CL A 114 >ASP~B 21 59.85 -1.49 5.81 61.54 -2.55 5.23 60.70 -2.02 5.52 2 0 22.38 -999 ? CL CL A 114 >ASP~B 22 54.73 -3.63 6.43 53.36 -5.17 6.95 54.05 -4.40 6.69 2 0 14.24 -999 ? CL CL A 114 >VAL~B 23 55.71 -6.59 2.68 57.39 -7.29 1.49 56.55 -6.94 2.08 3 0 16.76 -999 ? CL CL A 114 >SER~B 24 52.31 -8.06 3.46 50.95 -6.11 3.18 51.63 -7.08 3.32 2 0 11.21 -999 ? CL CL A 114 >ASP~B 25 50.26 -10.95 0.20 48.66 -12.00 1.10 49.46 -11.48 0.65 2 0 10.05 -999 ? CL CL A 114 >GLN~B 26 46.44 -9.48 -3.08 47.62 -11.25 -3.02 47.03 -10.37 -3.05 2 0 10.59 -999 ? CL CL A 114 >ASP~B 27 44.77 -11.12 1.01 44.25 -11.96 -0.88 44.51 -11.54 0.06 2 0 7.39 -999 ? CL CL A 114 >VAL^B 28 46.31 -7.82 4.08 47.31 -8.92 5.69 46.81 -8.37 4.89 3 0 7.19 -999 ? CL CL A 114 >GLU^B 29 45.12 -1.71 4.21 43.47 -0.41 4.54 44.30 -1.06 4.38 2 0 8.21 -999 ? CL CL A 114 >VAL^B 30 49.03 -2.28 6.03 51.19 -2.53 5.83 50.11 -2.40 5.93 3 0 11.84 -999 ? CL CL A 114 >GLN^B 31 45.12 -0.32 7.92 43.24 -0.40 8.86 44.18 -0.36 8.39 2 0 9.80 -999 ? CL CL A 114 >LEU^B 32 50.23 4.44 8.56 51.98 5.53 9.28 51.11 4.99 8.92 3 0 17.87 -999 ? CL CL A 114 >ILE^B 33 46.13 4.41 12.76 44.82 3.73 13.01 45.48 4.07 12.88 3 0 12.62 -999 ? CL CL A 115 >LEU^B 34 48.97 9.52 12.26 50.82 8.69 11.41 49.90 9.11 11.83 3 0 14.62 -999 ? CL CL A 115 >ASP^B 35 44.65 9.76 16.46 43.27 10.96 17.49 43.96 10.36 16.98 2 0 6.81 -999 ? CL CL A 115 >THR~B 36 47.32 13.83 16.35 47.84 14.57 14.40 47.58 14.20 15.38 2 0 12.62 -999 ? CL CL A 115 >ARG~B 38 40.63 11.48 21.11 40.14 12.87 18.43 40.38 12.18 19.77 2 0 6.73 -999 ? CL CL A 115 >ASN~B 39 48.85 12.04 21.38 49.29 14.04 20.78 49.07 13.04 21.08 2 0 9.76 -999 ? CL CL A 115 >HIS^B 40 45.38 7.46 20.76 44.48 7.83 22.62 44.93 7.65 21.69 3 0 -4.26 -999 ? CL CL A 115s >TYR^B 41 50.91 8.41 16.96 50.56 11.15 17.44 50.74 9.78 17.20 3 0 11.38 -999 ? CL CL A 115 >GLN^B 42 47.57 2.28 16.79 45.55 1.75 16.78 46.56 2.01 16.79 2 0 9.25 -999 ? CL CL A 113 >TRP^B 43 52.33 -1.32 10.24 55.53 -3.14 11.52 53.93 -2.23 10.88 3 0 15.28 -999 ? CL CL A 113 >MET?B 44 48.26 -2.31 11.68 46.03 -1.25 14.20 47.15 -1.78 12.94 2 0 8.35 -999 ? CL CL A 113 >ASN^B 45 48.65 -6.62 9.54 50.71 -6.29 9.14 49.68 -6.45 9.34 2 0 12.45 -999 ? CL CL A 114 >VAL^B 46 44.08 -5.88 8.58 42.74 -4.32 9.40 43.41 -5.10 8.99 3 0 7.26 -999 ? CL CL A 114 >GLY^B 47 42.85 -8.50 6.13 42.94 -8.88 6.86 42.89 -8.69 6.49 1 0 4.27 -999 ? CL CL A 114 >TRP^B 48 39.68 -10.66 5.31 37.84 -13.25 7.62 38.76 -11.96 6.47 3 0 -5.51 -999 ? CL CL A 114s >GLN~B 49 47.12 -16.32 5.24 46.64 -18.34 5.55 46.88 -17.33 5.39 2 0 12.88 -999 ? CL CL A 114 >GLY~B 50 42.42 -17.79 3.36 42.35 -17.09 3.86 42.39 -17.44 3.61 1 0 10.46 -999 ? CL CL A 114 >LEU~B 51 38.90 -19.45 6.22 37.36 -20.21 4.86 38.13 -19.83 5.54 3 0 12.52 -999 ? CL CL A 114 >ASN^B 52 43.44 -17.14 8.89 43.69 -19.22 9.00 43.56 -18.18 8.95 2 0 13.50 -999 ? CL CL A 114 >ARG^B 53 39.91 -10.43 9.93 39.48 -7.67 8.87 39.70 -9.05 9.40 2 0 5.68 -999 ? CL CL A 114 >ILE^B 54 45.37 -10.89 9.03 46.44 -11.64 9.42 45.91 -11.27 9.23 3 0 9.27 -999 ? CL CL A 114 >TYR^B 55 41.79 -6.86 13.49 41.28 -4.30 14.38 41.54 -5.58 13.94 3 0 5.48 -999 ? CL CL A 113 >ARG^B 56 49.62 -9.07 13.37 51.14 -9.76 10.73 50.38 -9.42 12.05 2 0 13.08 -999 ? CL CL A 113 >CYH^B 57 48.29 -3.86 15.77 48.88 -1.48 17.07 48.58 -2.67 16.42 2 0 8.81 -999 ? CL CL A 113 >VAL^B 58 51.97 -4.40 15.29 52.89 -5.20 13.47 52.43 -4.80 14.38 3 0 11.75 -999 ? CL CL A 113 >ILE^B 59 54.60 -0.67 16.61 55.99 -0.42 16.68 55.30 -0.54 16.65 3 0 14.85 -999 ? CL CL A 113 >HIS^B 60 49.01 1.62 20.30 47.36 2.71 21.04 48.18 2.17 20.67 3 0 10.08 -999 ? CL CL A 115 >PHE^B 61 55.05 4.53 19.80 57.51 3.28 19.52 56.28 3.90 19.66 3 0 16.20 -999 ? CL CL A 115 >ASP^B 62 49.84 6.77 23.75 48.28 5.39 23.26 49.06 6.08 23.51 2 0 7.74 -999 ? CL CL A 115 >ILE^B 63 52.47 11.55 22.76 53.52 12.24 22.04 53.00 11.89 22.40 3 0 11.95 -999 ? CL CL A 115 >LYS~B 64 50.73 11.38 27.19 47.02 7.36 26.33 48.88 9.37 26.76 2 0 6.33 -999 ? CL CL A 115 >ASP~B 65 51.48 13.58 30.88 49.38 13.55 31.21 50.43 13.56 31.05 2 0 11.76 -999 ? CL CL A 115 >GLY~B 66 55.13 14.70 27.78 54.85 13.98 27.85 54.99 14.34 27.82 1 0 15.32 -999 ? CL CL A 115 >LYS^B 67 56.11 11.03 27.39 58.68 10.18 32.90 57.39 10.60 30.15 2 0 19.51 -999 ? CL CL A 115 >ILE^B 68 57.01 8.33 23.58 57.60 8.45 22.28 57.31 8.39 22.93 3 0 15.87 -999 ? CL CL A 115 >TRP^B 69 53.06 7.32 27.90 51.45 5.24 30.83 52.26 6.28 29.36 3 0 12.45 -999 ? CL CL A 115 >LEU^B 70 56.26 1.28 23.87 56.84 -0.20 22.33 56.55 0.54 23.10 3 0 16.62 -999 ? CL CL A 113 >GLN^B 71 50.20 2.19 24.41 49.78 2.37 26.50 49.99 2.28 25.45 2 0 10.98 -999 ? CL CL A 115 >GLN^B 72 50.78 -4.08 19.97 49.82 -5.78 20.70 50.30 -4.93 20.34 2 0 8.05 -999 ? CL CL A 113 >ASN^B 73 56.51 -3.97 20.54 58.17 -4.55 19.34 57.34 -4.26 19.94 2 0 16.36 -999 ? CL CL A 113 >LEU~B 74 53.41 -7.89 17.12 51.56 -8.29 18.15 52.48 -8.09 17.64 3 0 10.85 -999 ? CL CL A 113 >THR~B 75 57.98 -7.32 16.17 58.46 -5.24 15.75 58.22 -6.28 15.96 2 0 16.98 -999 ? CL CL A 113 >ASP~B 76 61.85 -10.26 16.38 62.57 -9.88 14.42 62.21 -10.07 15.40 2 0 21.53 -999 ? CL CL A 113 >ARG~B 77 62.99 -4.75 13.49 64.39 -2.50 11.87 63.69 -3.63 12.68 2 0 24.01 -999 ? CL CL A 113 >ASN~B 78 64.39 -3.02 20.77 64.27 -2.44 22.80 64.33 -2.73 21.78 2 0 22.96 -999 ? CL CL A 113 >PRO~B 79 59.22 -0.98 18.99 61.36 -0.37 19.10 60.29 -0.68 19.04 3 0 19.24 -999 ? CL CL A 113 >ALA~B 80 61.72 1.92 22.34 61.47 1.30 23.73 61.59 1.61 23.03 2 0 21.43 -999 ? CL CL A 115 >GLU~B 81 66.61 0.11 23.43 67.59 1.70 24.54 67.10 0.91 23.98 2 0 27.13 -999 ? CL CL A 115 >GLU~B 82 64.83 1.03 16.79 63.63 -0.15 15.56 64.23 0.44 16.17 2 0 22.91 -999 ? CL CL A 113 >LEU~B 83 62.15 6.17 20.52 60.16 6.45 19.68 61.15 6.31 20.10 3 0 20.20 -999 ? CL CL A 115 >VAL~B 84 66.34 6.47 22.14 66.88 5.56 24.05 66.61 6.01 23.09 3 0 25.33 -999 ? CL CL A 115 >MET?B 85 68.79 6.01 19.30 69.31 5.37 15.89 69.05 5.69 17.59 2 0 29.16 -999 ? CL CL A 115 >MET?B 86 66.84 8.86 17.57 63.87 6.52 15.50 65.35 7.69 16.54 2 0 24.01 -999 ? CL CL A 115 >GLY~B 87 67.13 11.25 20.54 66.57 10.74 20.70 66.85 10.99 20.62 1 0 25.96 -999 ? CL CL A 115 >VAL~B 88 64.33 10.51 23.06 62.23 9.95 22.76 63.28 10.23 22.91 3 0 21.85 -999 ? CL CL A 115 >PRO~B 89 64.74 12.34 27.13 65.41 10.47 26.00 65.08 11.41 26.56 3 0 23.89 -999 ? CL CL A 115 >ARG~B 90 67.29 4.02 28.21 69.95 3.83 26.68 68.62 3.93 27.44 2 0 29.09 -999 ? CL CL A 115 >GLU~B 91 63.56 11.24 31.37 65.15 12.43 31.95 64.36 11.83 31.66 2 0 25.28 -999 ? CL CL A 115 >ASP~B 92 60.85 11.25 27.62 60.95 13.07 28.69 60.90 12.16 28.16 2 0 20.50 -999 ? CL CL A 115 >ILE^B 93 60.50 5.66 26.54 61.05 5.19 25.35 60.77 5.42 25.95 3 0 19.75 -999 ? CL CL A 115 >VAL^B 94 56.99 4.57 29.26 55.58 5.44 30.73 56.28 5.00 30.00 3 0 16.56 -999 ? CL CL A 115 >LEU^B 95 57.65 -0.18 29.09 59.54 -0.41 27.94 58.59 -0.29 28.52 3 0 19.98 -999 ? CL CL A 113 >GLY~B 96 52.83 0.66 28.74 53.36 0.09 28.53 53.09 0.37 28.64 1 0 14.95 -999 ? CL CL A 115 >LEU~B 97 53.56 -3.32 26.20 55.59 -2.91 25.35 54.58 -3.11 25.77 3 0 14.57 -999 ? CL CL A 113 >GLN~B 98 56.96 -3.52 32.38 59.00 -2.96 32.28 57.98 -3.24 32.33 2 0 21.70 -999 ? CL CL A 113 >ALA~B 99 53.04 -4.05 34.15 53.04 -5.33 35.07 53.04 -4.69 34.61 2 0 19.29 -999 ? CL CL A 113 >PRO~B 100 50.65 -0.58 35.43 52.78 -1.34 35.69 51.71 -0.96 35.56 3 0 18.53 -999 ? CL CL A 115 >TYR~B 101 54.79 -4.28 39.79 55.81 -6.78 39.15 55.30 -5.53 39.47 3 0 24.18 -999 ? CL CL A 113 >ARG~B 103 55.28 1.63 33.54 52.36 1.30 32.78 53.82 1.47 33.16 2 0 16.10 -999 ? CL CL A 115 >GLN~B 104 59.57 1.58 40.60 59.19 2.16 42.60 59.38 1.87 41.60 2 0 26.74 -999 ? CL CL A 115 >TYR~B 105 61.78 -1.76 40.13 60.51 -1.57 42.63 61.15 -1.66 41.38 3 0 28.48 -999 ? CL CL A 115 >THR~B 106 63.20 -0.45 34.37 61.25 -0.18 33.37 62.22 -0.31 33.87 2 0 23.83 -999 ? CL CL A 115 >TYR~B 108 62.57 2.47 29.06 64.08 1.12 27.18 63.33 1.79 28.12 3 0 23.42 -999 ? CL CL A 115 >GLY~B 109 60.15 6.24 32.79 59.86 5.52 32.61 60.01 5.88 32.70 1 0 20.93 -999 ? CL CL A 115 >VAL~B 110 56.99 6.29 34.72 57.70 6.21 36.84 57.35 6.25 35.78 3 0 20.09 -999 ? CL CL A 115 >ALA~B 111 53.85 8.28 33.85 52.49 8.08 34.49 53.17 8.18 34.17 2 0 15.39 -999 ? CL CL A 115