REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 21-DEC-06 2OD4 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNCULTURED MARINE ORGANISM; SOURCE 3 ORGANISM_TAXID: 360281; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 OTHER_DETAILS: SYNTHETIC GENE: THE GENE PRODUCT WAS BASED ON SOURCE 8 JCVI_PEP_1096665735785 FROM THE SORCERER II GLOBAL OCEAN SAMPLING SOURCE 9 EXPERIMENT AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 8 8 HET MSE A 25 8 HET MSE A 57 13 HET MSE B 1 8 HET MSE B 8 8 HET MSE B 25 8 HET MSE B 57 8 HET CL B 101 1 HET CL A 101 1 HET CL A 102 1 HET CL B 102 1 HET EDO A 103 4 SITE 1 AC1 4 ARG B 11 TRP B 34 ILE B 60 TYR B 62 SITE 1 AC2 3 ARG A 11 TYR A 62 EDO A 103 SITE 1 AC3 3 ARG A 83 GLN A 89 ILE A 90 SITE 1 AC4 2 ARG A 95 ARG B 87 SITE 1 AC5 5 ARG A 11 TRP A 34 PHE A 72 ILE A 75 >GLY.A 0 20.15 31.84 32.95 20.26 32.04 33.74 20.20 31.94 33.34 1 0 17.78 -999 ? CL CL A 101 >MET?A 1 23.49 30.95 34.49 26.19 30.11 31.27 24.84 30.53 32.88 2 0 23.70 -999 ? CL CL A 101 >PHE.A 2 25.03 34.95 36.22 27.35 35.15 34.61 26.19 35.05 35.42 3 0 22.39 -999 ? CL CL A 101 >ALA.A 3 20.85 33.68 40.24 21.13 33.56 41.71 20.99 33.62 40.97 2 0 20.98 -999 ? CL CL A 101 >GLY.A 4 20.43 37.40 39.49 20.19 37.00 40.16 20.31 37.20 39.82 1 0 18.13 -999 ? CL CL A 101 >SER.A 5 17.58 39.41 40.94 17.86 41.61 39.98 17.72 40.51 40.46 2 0 15.87 -999 ? CL CL A 101 >ILE.A 6 14.91 37.76 44.62 15.02 37.27 45.87 14.97 37.52 45.25 3 0 18.19 -999 ? CL CL A 101 >PRO.A 7 12.16 35.31 40.88 12.43 37.48 41.37 12.29 36.39 41.13 3 0 13.77 -999 ? CL CL A 101 >MET?A 8 9.55 39.74 43.31 10.61 38.96 46.36 10.08 39.35 44.83 2 0 17.07 -999 ? CL CL A 101 >TYR^A 9 5.74 42.78 39.87 3.37 44.03 39.19 4.56 43.40 39.53 3 0 9.51 -999 ? CL CL A 101 >ILE^A 10 4.72 36.92 39.11 5.20 36.37 39.63 4.96 36.65 39.37 3 0 10.16 -999 ? CL CL A 101 >ARG^A 11 2.42 41.34 32.49 3.79 44.02 33.12 3.10 42.68 32.80 2 0 4.24 -999 ? CL CL A 101s >VAL^A 12 0.46 36.04 34.24 -0.03 34.37 35.58 0.21 35.21 34.91 3 0 8.61 -999 ? O2 EDO A 103 >VAL^A 13 -1.30 36.30 30.91 -0.64 37.59 29.30 -0.97 36.95 30.10 3 0 5.24 -999 ? C2 EDO A 103 >SER^A 14 -4.09 33.85 30.23 -6.32 34.53 30.57 -5.20 34.19 30.40 2 0 7.63 -999 ? CL CL A 102 >ILE^A 15 -2.90 33.27 25.77 -1.84 33.92 25.04 -2.37 33.59 25.41 3 0 8.32 -999 ? C1 EDO A 103 >THR^A 16 -7.11 31.50 24.64 -8.86 30.85 25.63 -7.98 31.17 25.14 2 0 12.60 -999 ? CL CL A 102 >ALA.A 17 -6.67 31.09 20.87 -5.46 30.41 20.26 -6.06 30.75 20.57 2 0 14.50 -999 ? C1 EDO A 103 >GLN.A 18 -9.90 32.69 17.48 -9.90 34.00 15.80 -9.90 33.35 16.64 2 0 17.29 -999 ? CL CL A 102 >SER~A 19 -8.21 26.79 17.62 -7.03 27.14 15.50 -7.62 26.96 16.56 2 0 20.08 -999 ? C1 EDO A 103 >LYS~A 20 -5.69 24.17 18.67 -2.24 20.17 19.13 -3.97 22.17 18.90 2 0 21.73 -999 ? C1 EDO A 103 >LEU~A 21 -3.56 24.45 14.30 -3.10 22.43 13.62 -3.33 23.44 13.96 3 0 22.06 -999 ? C1 EDO A 103 >GLN~A 22 -5.46 29.31 14.77 -7.09 30.58 14.23 -6.27 29.95 14.50 2 0 19.10 -999 ? C1 EDO A 103 >PHE~A 23 -2.79 27.22 22.27 -1.51 27.13 24.74 -2.15 27.17 23.51 3 0 13.96 -999 ? C1 EDO A 103 >ASP~A 24 0.26 24.62 18.06 -0.77 23.04 19.07 -0.26 23.83 18.57 2 0 18.92 -999 ? C1 EDO A 103 >MET?A 25 1.61 28.59 16.54 1.40 30.61 12.81 1.51 29.60 14.67 2 0 17.42 -999 ? C1 EDO A 103 >THR~A 26 1.24 31.22 19.26 -0.47 32.28 19.98 0.38 31.75 19.62 2 0 11.13 -999 ? C1 EDO A 103 >VAL~A 27 3.26 29.18 21.67 2.80 27.53 23.04 3.03 28.35 22.36 3 0 12.28 -999 ? C1 EDO A 103 >THR~A 28 6.04 28.84 19.10 6.33 27.60 17.37 6.18 28.22 18.24 2 0 16.04 -999 ? C1 EDO A 103 >TYR~A 29 5.07 34.81 17.81 5.67 37.48 17.25 5.37 36.15 17.53 3 0 10.97 -999 ? C1 EDO A 103 >PHE~A 30 3.91 34.16 23.42 2.15 36.32 23.43 3.03 35.24 23.42 3 0 6.00 -999 ? C1 EDO A 103 >GLU~A 31 10.31 28.74 22.96 10.37 26.64 22.82 10.34 27.69 22.89 2 0 15.39 -999 ? O1 EDO A 103 >ASN~A 32 10.99 31.52 18.55 11.32 29.43 18.67 11.15 30.48 18.61 2 0 15.60 -999 ? O1 EDO A 103 >VAL~A 33 10.28 35.90 19.65 9.57 36.73 17.71 9.92 36.31 18.68 3 0 11.40 -999 ? O1 EDO A 103 >TRP~A 34 6.13 38.14 24.92 3.44 40.11 22.82 4.79 39.13 23.87 3 0 -4.23 -999 ? O1 EDO A 103s >SER~A 35 10.05 35.64 25.48 8.77 33.72 26.17 9.41 34.68 25.83 2 0 7.73 -999 ? O1 EDO A 103 >PRO~A 36 13.52 34.85 22.73 12.85 36.31 24.27 13.18 35.58 23.50 3 0 10.73 -999 ? O1 EDO A 103 >LYS~A 37 12.12 40.22 23.70 13.00 44.76 21.03 12.56 42.49 22.37 2 0 12.10 -999 ? O1 EDO A 103 >VAL~A 38 10.70 40.65 27.22 8.81 39.64 27.48 9.75 40.14 27.35 3 0 5.36 -999 ? O1 EDO A 103 >ILE~A 39 14.40 37.72 28.55 14.71 36.46 28.98 14.56 37.09 28.76 3 0 10.27 -999 ? CL CL A 101 >SER~A 40 15.97 41.58 26.71 14.88 42.45 24.68 15.42 42.02 25.69 2 0 11.19 -999 ? CL CL A 101 >LEU~A 41 12.47 44.72 27.62 12.18 45.79 25.69 12.33 45.26 26.66 3 0 8.90 -999 ? CL CL A 101 >GLY~A 42 14.21 43.27 31.78 13.85 42.72 31.43 14.03 42.99 31.60 1 0 9.27 -999 ? CL CL A 101 >ALA.A 43 12.18 40.11 32.42 11.18 39.45 31.45 11.68 39.78 31.93 2 0 6.26 -999 ? CL CL A 101 >ILE.A 44 13.74 37.17 35.94 14.15 37.18 37.27 13.94 37.18 36.60 3 0 11.45 -999 ? CL CL A 101 >SER^A 45 12.09 34.48 32.88 11.31 33.31 34.87 11.70 33.90 33.88 2 0 10.94 -999 ? CL CL A 101 >ALA^A 46 9.02 33.47 30.96 8.90 34.22 29.65 8.96 33.84 30.30 2 0 7.37 -999 ? O1 EDO A 103 >GLU^A 47 6.76 29.94 33.50 7.56 29.03 35.26 7.16 29.49 34.38 2 0 13.35 -999 ? CL CL A 101 >PHE^A 48 3.02 29.67 26.88 0.81 30.82 25.66 1.91 30.24 26.27 3 0 9.34 -999 ? C1 EDO A 103 >VAL^A 49 1.83 26.34 30.61 1.89 26.09 32.77 1.86 26.22 31.69 3 0 13.80 -999 ? C1 EDO A 103 >GLN^A 50 -1.80 23.00 26.89 -1.30 22.28 24.96 -1.55 22.64 25.92 2 0 17.89 -999 ? C1 EDO A 103 >SER^A 51 -4.34 24.54 30.27 -5.29 26.77 29.80 -4.81 25.66 30.03 2 0 15.30 -999 ? C1 EDO A 103 >ASN^A 52 -7.79 23.14 27.54 -8.54 24.94 26.72 -8.16 24.04 27.13 2 0 17.78 -999 ? CL CL A 102 >GLU.A 53 -8.19 22.01 22.51 -9.28 20.94 21.03 -8.74 21.48 21.77 2 0 23.22 -999 ? C1 EDO A 103 >ASN.A 54 -7.62 26.26 21.95 -9.29 26.64 23.21 -8.46 26.45 22.58 2 0 17.43 -999 ? CL CL A 102 >SER^A 55 -5.33 27.85 25.84 -7.01 27.20 27.45 -6.17 27.53 26.64 2 0 15.30 -999 ? CL CL A 102 >GLY^A 56 -2.71 28.45 28.44 -3.06 29.16 28.31 -2.89 28.80 28.38 1 0 12.41 -999 ? C1 EDO A 103 >MET?A 57 -0.88 30.74 30.80 -2.20 30.11 34.73 -1.54 30.43 32.77 2 0 12.76 -999 ? C1 EDO A 103 >TYR^A 58 3.55 34.19 28.36 5.98 35.22 27.53 4.77 34.70 27.95 3 0 4.97 -999 ? C1 EDO A 103 >ILE^A 59 4.11 32.45 34.24 3.67 31.72 35.43 3.89 32.08 34.84 3 0 10.20 -999 ? C1 EDO A 103 >ILE^A 60 6.55 37.49 32.39 6.15 37.82 31.64 6.35 37.66 32.01 3 0 4.09 -999 ? CL CL A 101 >HIS^A 61 8.98 34.66 37.52 7.84 33.05 38.23 8.41 33.85 37.88 3 0 11.02 -999 ? CL CL A 101 >TYR^A 62 8.83 41.55 35.27 8.22 41.73 32.60 8.52 41.64 33.94 3 0 -4.89 -999 ? CL CL A 101s >PRO.A 63 13.73 42.93 37.73 12.35 41.62 38.95 13.04 42.27 38.34 3 0 11.22 -999 ? CL CL A 101 >ASP~A 64 10.93 45.62 41.10 12.24 46.52 39.71 11.58 46.07 40.41 2 0 12.85 -999 ? CL CL A 101 >LYS~A 65 6.91 46.21 39.54 1.48 48.90 41.27 4.20 47.56 40.40 2 0 13.92 -999 ? CL CL A 101 >GLN~A 66 9.28 50.75 39.78 8.69 49.60 41.47 8.98 50.18 40.62 2 0 14.37 -999 ? CL CL A 101 >THR~A 67 10.60 46.69 35.48 12.42 45.52 35.63 11.51 46.11 35.56 2 0 9.89 -999 ? CL CL A 101 >ALA~A 68 7.26 45.07 34.70 6.35 44.45 35.73 6.80 44.76 35.21 2 0 6.40 -999 ? CL CL A 101 >ILE~A 69 5.55 49.62 34.93 4.86 50.56 35.71 5.20 50.09 35.32 3 0 10.19 -999 ? CL CL A 101 >SER~A 70 8.69 49.45 31.83 11.01 49.78 31.31 9.85 49.61 31.57 2 0 10.35 -999 ? CL CL A 101 >VAL~A 71 8.42 46.37 29.64 9.36 44.42 29.71 8.89 45.40 29.68 3 0 5.56 -999 ? CL CL A 101 >PHE~A 72 2.30 46.06 29.92 -0.17 45.46 28.81 1.06 45.76 29.37 3 0 -4.73 -999 ? O2 EDO A 103s >ASP~A 73 5.34 51.24 29.08 4.06 51.85 30.69 4.70 51.55 29.89 2 0 10.71 -999 ? CL CL A 101 >LYS~A 74 7.23 49.23 25.52 13.07 49.77 27.70 10.15 49.50 26.61 2 0 11.85 -999 ? CL CL A 101 >ILE~A 75 5.70 44.84 24.60 6.27 43.86 25.46 5.99 44.35 25.03 3 0 -5.62 -999 ? O1 EDO A 103s >LYS~A 76 1.66 47.49 24.58 -2.99 49.01 27.08 -0.66 48.25 25.83 2 0 8.49 -999 ? CL CL A 102 >PRO~A 77 2.62 49.68 20.92 1.37 47.94 21.49 1.99 48.81 21.20 3 0 10.65 -999 ? C2 EDO A 103 >GLU~A 78 4.50 44.13 19.44 5.14 46.14 19.71 4.82 45.14 19.57 2 0 10.37 -999 ? C2 EDO A 103 >VAL~A 79 -0.14 43.23 23.16 0.04 43.15 25.35 -0.05 43.19 24.25 3 0 5.03 -999 ? C2 EDO A 103 >ASP~A 80 -3.16 46.57 21.25 -3.22 47.75 23.02 -3.19 47.16 22.13 2 0 10.02 -999 ? CL CL A 102 >GLU~A 81 -1.07 42.33 16.34 -2.16 43.00 14.64 -1.61 42.67 15.49 2 0 14.16 -999 ? C2 EDO A 103 >VAL~A 82 -2.42 39.85 20.32 -0.92 38.75 21.50 -1.67 39.30 20.91 3 0 8.07 -999 ? C2 EDO A 103 >ARG~A 83 -6.07 43.34 24.57 -5.82 42.72 27.55 -5.95 43.03 26.06 2 0 -3.23 -999 ? CL CL A 102s >THR~A 84 -7.25 41.08 18.26 -5.92 42.25 17.01 -6.59 41.67 17.63 2 0 13.66 -999 ? CL CL A 102 >GLN~A 85 -4.67 37.80 16.12 -5.58 38.39 14.30 -5.13 38.10 15.21 2 0 15.80 -999 ? C2 EDO A 103 >ASN~A 86 -5.68 35.74 21.70 -4.36 34.88 20.32 -5.02 35.31 21.01 2 0 11.47 -999 ? C1 EDO A 103 >ARG^A 87 -11.91 35.66 26.57 -12.50 35.32 29.59 -12.20 35.49 28.08 2 0 9.16 -999 ? CL CL A 102 >ILE^A 88 -5.28 38.82 26.19 -3.97 38.18 25.99 -4.63 38.50 26.09 3 0 6.14 -999 ? CL CL A 102 >GLN^A 89 -7.70 38.20 32.75 -8.35 40.23 32.81 -8.03 39.22 32.78 2 0 -3.43 -999 ? CL CL A 102s >ILE^A 90 -2.73 40.95 31.78 -1.61 41.42 31.00 -2.17 41.19 31.39 3 0 -4.49 -999 ? CL CL A 102s >THR^A 91 -3.14 39.46 36.17 -4.51 38.03 37.12 -3.83 38.74 36.64 2 0 7.91 -999 ? CL CL A 102 >GLU^A 92 0.05 42.98 37.01 0.92 44.18 35.56 0.49 43.58 36.29 2 0 7.22 -999 ? O2 EDO A 103 >GLY^A 93 1.44 41.59 41.31 1.93 41.06 41.01 1.68 41.33 41.16 1 0 11.67 -999 ? CL CL A 101 >LYS^A 94 3.98 41.23 44.04 4.99 47.03 46.41 4.49 44.13 45.22 2 0 17.13 -999 ? CL CL A 101 >ARG^A 95 8.08 35.24 44.69 10.92 34.84 45.57 9.50 35.04 45.13 2 0 -17.49 -999 ? CL CL A 101s >LEU^A 96 2.76 37.30 49.35 1.31 38.98 49.33 2.03 38.14 49.34 3 0 17.41 -999 ? CL CL B 101 >PHE^A 97 4.50 32.64 50.54 2.47 30.85 50.01 3.48 31.75 50.27 3 0 12.39 -999 ? CL CL B 101 >ARG^A 98 10.54 31.08 44.97 12.01 28.63 43.83 11.28 29.85 44.40 2 0 14.79 -999 ? CL CL B 101 >VAL^A 99 8.71 28.11 49.56 7.46 27.42 51.26 8.08 27.77 50.41 3 0 12.36 -999 ? CL CL B 101 >ASP.A 100 11.90 26.11 47.01 13.15 27.58 47.89 12.53 26.84 47.45 2 0 15.68 -999 ? CL CL B 101 >GLY.B 0 13.66 3.60 30.23 13.62 3.43 29.41 13.64 3.51 29.82 1 0 27.37 -999 ? CL CL B 101 >MET?B 1 16.01 4.27 27.29 19.40 3.05 26.65 17.70 3.66 26.97 2 0 32.96 -999 ? CL CL B 101 >PHE.B 2 13.78 3.91 23.18 15.73 2.59 21.72 14.75 3.25 22.45 3 0 32.87 -999 ? CL CL B 101 >ALA.B 3 11.27 7.53 27.54 11.38 7.45 29.06 11.33 7.49 28.30 2 0 24.47 -999 ? CL CL B 101 >GLY.B 4 10.71 11.06 26.23 10.82 10.79 27.02 10.77 10.92 26.62 1 0 24.28 -999 ? CL CL B 101 >SER.B 5 11.60 14.15 28.24 11.26 16.06 26.77 11.43 15.10 27.51 2 0 22.41 -999 ? CL CL B 101 >ILE.B 6 9.19 13.85 32.35 8.22 12.77 32.13 8.71 13.31 32.24 3 0 17.84 -999 ? CL CL B 101 >PRO.B 7 5.98 17.69 30.15 7.95 17.54 31.16 6.97 17.62 30.65 3 0 16.62 -999 ? CL CL B 101 >MET?B 8 7.41 20.12 34.56 10.22 22.42 36.60 8.81 21.27 35.58 2 0 13.85 -999 ? CL CL B 101 >TYR^B 9 1.66 19.18 35.77 -1.08 19.00 35.58 0.29 19.09 35.67 3 0 9.45 -999 ? CL CL B 101 >ILE^B 10 2.68 25.03 36.29 3.87 25.43 36.90 3.27 25.23 36.60 3 0 9.82 -999 ? CL CL B 101 >ARG^B 11 -2.97 22.30 41.65 -2.03 19.36 41.23 -2.50 20.83 41.44 2 0 -4.26 -999 ? CL CL B 101s >VAL^B 12 -2.25 27.66 39.71 -1.74 29.35 38.49 -1.99 28.51 39.10 3 0 8.90 -999 ? CL CL B 101 >VAL^B 13 -4.77 28.17 42.44 -5.17 26.80 44.10 -4.97 27.48 43.27 3 0 7.21 -999 ? CL CL B 101 >SER^B 14 -6.31 31.64 41.96 -7.17 33.43 40.56 -6.74 32.53 41.26 2 0 11.68 -999 ? CL CL B 102 >ILE^B 15 -7.78 32.69 46.33 -6.81 32.50 47.30 -7.30 32.60 46.81 3 0 11.14 -999 ? CL CL B 102 >THR^B 16 -10.59 36.02 45.58 -11.40 37.39 44.08 -10.99 36.71 44.83 2 0 7.95 -999 ? CL CL B 102 >ALA.B 17 -11.74 36.65 49.15 -10.64 36.72 50.25 -11.19 36.69 49.70 2 0 10.11 -999 ? CL CL B 102 >GLN.B 18 -16.82 37.29 49.98 -18.53 38.21 49.06 -17.68 37.75 49.52 2 0 6.77 -999 ? CL CL B 102 >SER~B 19 -12.54 40.54 52.92 -12.81 39.02 54.79 -12.68 39.78 53.86 2 0 12.98 -999 ? CL CL B 102 >LYS~B 20 -8.92 41.44 53.64 -4.60 42.92 50.83 -6.76 42.18 52.24 2 0 17.84 -999 ? CL CL B 102 >LEU~B 21 -10.01 39.28 57.86 -9.67 38.33 59.77 -9.84 38.80 58.81 3 0 17.49 -999 ? CL CL B 102 >GLN~B 22 -12.55 35.73 55.02 -14.48 35.67 54.07 -13.51 35.70 54.54 2 0 10.56 -999 ? CL CL B 102 >PHE~B 23 -6.14 38.29 50.40 -3.96 38.36 48.76 -5.05 38.33 49.58 3 0 14.97 -999 ? CL CL B 102 >ASP~B 24 -4.56 38.47 55.74 -4.13 40.38 54.82 -4.35 39.43 55.28 2 0 18.84 -999 ? CL CL B 102 >MET?B 25 -5.71 34.12 56.51 -8.69 34.07 59.43 -7.20 34.10 57.97 2 0 17.72 -999 ? CL CL B 102 >THR~B 26 -5.66 32.28 53.16 -7.14 31.96 51.67 -6.40 32.12 52.42 2 0 13.23 -999 ? CL CL B 102 >VAL~B 27 -2.19 33.52 52.28 -1.32 35.35 51.39 -1.75 34.44 51.84 3 0 14.68 -999 ? CL CL B 101 >THR~B 28 -0.99 32.38 55.69 -1.02 33.32 57.62 -1.00 32.85 56.65 2 0 17.43 -999 ? CL CL B 101 >TYR~B 29 -4.54 27.31 54.97 -5.26 24.64 54.93 -4.90 25.98 54.95 3 0 11.81 -999 ? CL CL B 101 >PHE~B 30 -2.29 29.30 49.67 -4.50 29.02 48.02 -3.39 29.16 48.84 3 0 8.93 -999 ? CL CL B 101 >GLU~B 31 4.21 30.96 54.15 4.85 32.92 54.48 4.53 31.94 54.31 2 0 16.05 -999 ? CL CL B 101 >ASN~B 32 1.87 28.17 57.73 3.09 29.83 58.01 2.48 29.00 57.87 2 0 16.17 -999 ? CL CL B 101 >VAL~B 33 0.00 24.44 55.72 -1.88 24.13 56.83 -0.94 24.29 56.27 3 0 11.89 -999 ? CL CL B 101 >TRP~B 34 -0.74 23.47 48.78 -4.45 24.02 47.66 -2.60 23.75 48.22 3 0 -4.42 -999 ? CL CL B 101s >SER~B 35 3.17 24.62 50.92 3.13 26.96 50.21 3.15 25.79 50.56 2 0 8.71 -999 ? CL CL B 101 >PRO~B 36 4.49 24.03 55.09 4.61 22.98 53.15 4.55 23.51 54.12 3 0 11.11 -999 ? CL CL B 101 >LYS~B 37 2.75 19.57 52.71 1.11 15.06 54.82 1.93 17.31 53.76 2 0 12.27 -999 ? CL CL B 101 >VAL~B 38 3.05 19.63 48.91 1.73 21.14 48.03 2.39 20.39 48.47 3 0 5.23 -999 ? CL CL B 101 >ILE~B 39 7.50 21.50 49.68 8.38 22.25 48.64 7.94 21.88 49.16 3 0 10.00 -999 ? CL CL B 101 >SER~B 40 7.29 17.34 51.40 5.27 16.89 52.78 6.28 17.12 52.09 2 0 11.29 -999 ? CL CL B 101 >LEU~B 41 3.88 15.02 48.99 2.68 14.19 50.57 3.28 14.60 49.78 3 0 9.69 -999 ? CL CL B 101 >GLY~B 42 7.28 16.16 45.81 6.92 16.80 46.05 7.10 16.48 45.93 1 0 9.99 -999 ? CL CL B 101 >ALA.B 43 6.49 19.72 44.71 5.42 20.69 45.24 5.95 20.21 44.97 2 0 6.51 -999 ? CL CL B 101 >ILE.B 44 10.02 21.88 42.25 11.16 21.00 42.18 10.59 21.44 42.21 3 0 11.85 -999 ? CL CL B 101 >SER^B 45 8.38 25.14 44.78 8.69 26.36 42.73 8.53 25.75 43.75 2 0 10.95 -999 ? CL CL B 101 >ALA^B 46 5.28 27.16 45.69 4.41 26.51 46.74 4.85 26.84 46.21 2 0 7.56 -999 ? CL CL B 101 >GLU^B 47 5.37 31.65 43.25 6.96 32.44 42.04 6.17 32.05 42.65 2 0 13.68 -999 ? CL CL B 101 >PHE^B 48 -0.09 33.91 47.42 -2.69 34.81 47.10 -1.39 34.36 47.26 3 0 12.98 -999 ? CL CL B 101 >VAL^B 49 1.39 36.43 44.02 2.27 36.59 42.01 1.83 36.51 43.02 3 0 13.99 -999 ? CL CL A 101 >GLN^B 50 -2.09 40.88 46.60 -2.04 41.91 48.49 -2.07 41.40 47.54 2 0 18.38 -999 ? CL CL A 102 >SER^B 51 -2.95 40.39 42.14 -4.83 38.89 41.84 -3.89 39.64 41.99 2 0 11.77 -999 ? CL CL A 102 >ASN.B 52 -6.54 43.02 43.04 -7.74 41.31 42.78 -7.14 42.16 42.91 2 0 12.21 -999 ? CL CL A 102 >ASN.B 54 -9.49 40.69 48.71 -9.67 42.13 50.28 -9.58 41.41 49.49 2 0 13.60 -999 ? CL CL B 102 >SER^B 55 -6.97 38.30 45.24 -8.93 39.11 43.98 -7.95 38.70 44.61 2 0 10.96 -999 ? CL CL B 102 >GLY^B 56 -3.95 36.38 44.19 -4.58 35.87 44.11 -4.27 36.13 44.15 1 0 14.57 -999 ? CL CL B 102 >MET?B 57 -2.40 33.29 42.73 -2.12 34.37 38.64 -2.26 33.83 40.69 2 0 11.97 -999 ? CL CL A 102 >TYR^B 58 -0.68 28.61 46.28 0.81 26.77 47.73 0.06 27.69 47.00 3 0 6.57 -999 ? CL CL B 101 >ILE^B 59 2.31 29.76 40.94 2.52 30.55 39.75 2.41 30.16 40.35 3 0 10.15 -999 ? CL CL B 101 >ILE^B 60 2.13 24.27 43.24 1.36 24.18 43.83 1.75 24.22 43.53 3 0 -3.94 -999 ? CL CL B 101s >HIS^B 61 6.99 25.63 39.23 6.79 27.36 38.08 6.89 26.50 38.66 3 0 11.05 -999 ? CL CL B 101 >TYR^B 62 3.66 19.37 41.31 2.04 19.67 43.57 2.85 19.52 42.44 3 0 -4.93 -999 ? CL CL B 101s >PRO.B 63 8.33 16.31 40.32 8.09 18.06 38.95 8.21 17.19 39.64 3 0 11.40 -999 ? CL CL B 101 >ASP~B 64 6.48 14.60 36.08 6.70 13.36 37.77 6.59 13.98 36.93 2 0 13.25 -999 ? CL CL B 101 >LYS~B 65 2.20 15.51 35.93 -2.75 14.71 32.15 -0.27 15.11 34.04 2 0 14.42 -999 ? CL CL B 101 >GLN~B 66 2.63 9.81 38.56 3.65 9.84 40.49 3.14 9.83 39.53 2 0 13.35 -999 ? CL CL B 101 >THR~B 67 3.55 13.82 40.95 5.56 14.17 41.67 4.55 13.99 41.31 2 0 10.38 -999 ? CL CL B 101 >ALA~B 68 1.21 16.83 40.58 1.14 17.74 39.39 1.17 17.29 39.98 2 0 6.91 -999 ? CL CL B 101 >ILE~B 69 -2.32 13.78 39.13 -3.38 14.47 38.57 -2.85 14.13 38.85 3 0 9.69 -999 ? CL CL B 101 >SER~B 70 -0.88 12.28 43.05 0.57 10.68 44.17 -0.15 11.48 43.61 2 0 11.08 -999 ? CL CL B 101 >VAL~B 71 -0.20 15.11 45.54 1.57 16.30 46.12 0.69 15.70 45.83 3 0 6.28 -999 ? CL CL B 101 >PHE~B 72 -4.99 18.42 43.35 -6.92 20.39 43.58 -5.96 19.40 43.46 3 0 5.57 -999 ? CL CL B 101 >ASP~B 73 -5.20 12.36 44.75 -6.92 11.08 44.83 -6.06 11.72 44.79 2 0 12.11 -999 ? CL CL B 101 >LYS~B 74 -3.92 13.74 48.91 -1.31 9.83 46.45 -2.61 11.79 47.68 2 0 11.95 -999 ? CL CL B 101 >ILE~B 75 -3.63 18.40 49.46 -2.71 19.04 48.78 -3.17 18.72 49.12 3 0 5.74 -999 ? CL CL B 101 >LYS~B 76 -8.46 17.49 49.39 -13.73 16.10 50.24 -11.10 16.80 49.82 2 0 14.96 -999 ? CL CL B 101 >PRO~B 77 -8.09 16.58 53.74 -8.62 18.31 52.41 -8.35 17.44 53.08 3 0 11.93 -999 ? CL CL B 101 >GLU~B 78 -4.08 21.32 52.83 -3.90 19.30 53.45 -3.99 20.31 53.14 2 0 9.53 -999 ? CL CL B 101 >VAL~B 79 -8.50 22.54 49.01 -8.39 21.73 46.93 -8.44 22.14 47.97 3 0 8.15 -999 ? CL CL B 101 >ASP~B 80 -12.29 21.04 51.71 -12.95 19.46 50.41 -12.62 20.25 51.06 2 0 13.43 -999 ? CL CL B 101 >GLU~B 81 -9.05 25.50 55.61 -7.98 24.84 57.33 -8.51 25.17 56.47 2 0 14.80 -999 ? CL CL B 101 >VAL~B 82 -9.42 27.27 51.02 -7.59 27.64 49.95 -8.50 27.46 50.48 3 0 11.13 -999 ? CL CL B 101 >ARG~B 83 -13.74 24.05 46.82 -12.84 23.81 43.90 -13.29 23.93 45.36 2 0 10.85 -999 ? CL CL B 102 >THR~B 84 -14.62 27.87 52.41 -13.94 26.65 54.08 -14.28 27.26 53.24 2 0 12.39 -999 ? CL CL B 102 >GLN~B 85 -11.80 30.87 54.71 -13.65 31.33 55.59 -12.72 31.10 55.15 2 0 12.15 -999 ? CL CL B 102 >ASN~B 86 -11.17 31.86 48.48 -9.81 32.48 50.00 -10.49 32.17 49.24 2 0 10.05 -999 ? CL CL B 102 >ARG^B 87 -15.08 34.06 42.30 -17.00 32.98 40.14 -16.04 33.52 41.22 2 0 -4.50 -999 ? CL CL B 102s >ILE^B 88 -10.49 28.77 44.52 -10.35 27.77 45.44 -10.42 28.27 44.98 3 0 9.23 -999 ? CL CL B 102 >GLN^B 89 -10.20 29.10 37.65 -11.91 27.89 37.21 -11.05 28.49 37.43 2 0 10.99 -999 ? CL CL B 102 >ILE^B 90 -7.66 24.63 40.46 -7.13 23.84 41.64 -7.39 24.24 41.05 3 0 7.80 -999 ? CL CL B 101 >THR^B 91 -5.77 25.83 36.29 -6.06 27.44 34.84 -5.91 26.63 35.57 2 0 12.49 -999 ? CL CL B 101 >GLU^B 92 -4.23 21.44 36.57 -4.25 20.15 38.22 -4.24 20.80 37.39 2 0 7.39 -999 ? CL CL B 101 >GLY^B 93 -0.92 21.83 32.88 -0.40 22.04 33.47 -0.66 21.93 33.17 1 0 11.80 -999 ? CL CL B 101 >LYS^B 94 2.42 20.83 31.52 1.85 15.08 28.99 2.13 17.95 30.26 2 0 17.24 -999 ? CL CL B 101 >ARG^B 95 7.82 25.35 32.62 10.50 24.66 33.91 9.16 25.00 33.26 2 0 16.04 -999 ? CL CL B 101 >LEU^B 96 4.49 24.76 26.32 2.58 23.82 25.90 3.53 24.29 26.11 3 0 15.19 -999 ? C1 EDO A 103 >PHE^B 97 8.21 28.14 26.14 7.00 30.62 25.79 7.61 29.38 25.97 3 0 11.11 -999 ? C1 EDO A 103 >ARG^B 98 12.36 28.08 33.40 14.26 29.94 34.96 13.31 29.01 34.18 2 0 15.14 -999 ? CL CL A 101 >VAL^B 99 13.02 30.83 28.56 12.89 31.69 26.52 12.95 31.26 27.54 3 0 12.11 -999 ? O1 EDO A 103 >ASP.B 100 15.54 31.73 32.19 17.10 30.29 31.96 16.32 31.01 32.08 2 0 16.19 -999 ? CL CL A 101