REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 14-AUG-07 2QYC COMPND FERREDOXIN-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA RB50; SOURCE 3 ORGANISM_TAXID: 257310; SOURCE 4 STRAIN: RB50, NCTC 13252; SOURCE 5 ATCC: BAA-588; SOURCE 6 GENE: NP_888056.1, BB1511; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 3 8 HET MSE A 9 8 HET MSE A 10 8 HET MSE A 31 8 HET MSE A 80 8 HET MSE A 84 8 HET MSE B 1 8 HET MSE B 3 8 HET MSE B 9 8 HET MSE B 10 8 HET MSE B 31 8 HET MSE B 80 13 HET MSE B 84 8 HET CL B 103 1 HET ACT B 104 4 HET EDO A 103 4 HET EDO A 104 4 SSBOND 1 CYS A 35 CYS A 74 1555 1555 2.09 SSBOND 2 CYS B 35 CYS B 74 1555 1555 2.05 SITE 1 AC1 2 ASP B 17 ARG B 87 SITE 1 AC2 3 THR A 2 GLU A 97 HIS B 42 SITE 1 AC3 5 HIS A 6 ASP A 95 ARG B 22 ALA B 49 SITE 1 AC4 8 HIS A 6 VAL A 8 TYR A 71 HIS A 77 >GLY.A 0 17.98 46.79 17.57 18.28 45.97 17.78 18.13 46.38 17.68 1 0 10.55 -999 ? O ACT B 104 >MET?A 1 16.25 45.67 20.74 18.44 46.14 23.24 17.35 45.90 21.99 2 0 8.61 -999 ? O ACT B 104 >THR^A 2 13.14 44.32 18.96 11.80 45.85 19.68 12.47 45.08 19.32 2 0 -4.84 -999 ? OXT ACT B 104s >MET?A 3 12.05 42.71 15.77 13.77 38.81 15.74 12.91 40.76 15.75 2 0 9.86 -999 ? OXT ACT B 104 >PHE^A 4 6.78 43.28 12.83 4.03 43.46 12.40 5.41 43.37 12.61 3 0 7.35 -999 ? O1 EDO A 103 >LEU^A 5 7.41 37.75 15.06 8.01 35.64 15.43 7.71 36.69 15.24 3 0 10.18 -999 ? OXT ACT B 104 >HIS^A 6 4.29 38.17 8.73 2.82 37.94 7.24 3.56 38.06 7.98 3 0 4.04 -999 ? O1 EDO A 104s >VAL^A 7 3.75 34.00 11.08 4.46 32.51 12.57 4.11 33.25 11.83 3 0 8.49 -999 ? O1 EDO A 104 >VAL^A 8 1.16 32.84 8.48 0.81 34.07 6.68 0.99 33.45 7.58 3 0 -4.92 -999 ? C1 EDO A 104s >MET?A 9 -0.40 29.49 9.27 -0.71 28.81 13.49 -0.55 29.15 11.38 2 0 12.38 -999 ? O2 EDO A 103 >MET?A 10 -2.15 27.76 6.39 0.39 29.65 3.43 -0.88 28.70 4.91 2 0 7.04 -999 ? C1 EDO A 104 >GLU^A 11 -6.48 23.45 5.56 -8.41 23.26 6.45 -7.44 23.35 6.00 2 0 16.88 -999 ? O2 EDO A 104 >PHE^A 12 -1.74 24.39 1.33 0.46 25.91 1.99 -0.64 25.15 1.66 3 0 11.85 -999 ? C1 EDO A 104 >ASP.A 13 -7.12 22.77 -2.10 -5.74 22.47 -3.71 -6.43 22.62 -2.90 2 0 17.25 -999 ? O2 EDO A 104 >GLY.A 15 -4.99 18.58 -4.44 -4.59 18.86 -3.89 -4.79 18.72 -4.17 1 0 20.75 -999 ? O2 EDO A 104 >ILE.A 16 -1.01 21.11 -2.80 -1.04 21.91 -1.66 -1.03 21.51 -2.23 3 0 16.45 -999 ? C1 EDO A 104 >ALA~A 18 5.39 17.99 -4.15 6.31 16.81 -4.41 5.85 17.40 -4.28 2 0 21.73 -999 ? C1 EDO A 104 >GLY~A 19 5.65 20.36 -7.10 5.30 20.46 -6.36 5.47 20.41 -6.73 1 0 19.79 -999 ? C1 EDO A 104 >PHE~A 20 1.84 23.93 -3.75 1.05 26.16 -2.35 1.44 25.05 -3.05 3 0 13.36 -999 ? C1 EDO A 104 >PHE~A 21 4.97 21.62 -0.62 2.56 21.29 0.71 3.77 21.46 0.04 3 0 15.57 -999 ? C1 EDO A 104 >ARG~A 22 10.47 19.93 -6.82 8.59 18.35 -8.68 9.53 19.14 -7.75 2 0 22.97 -999 ? C1 EDO A 104 >THR~A 23 7.73 26.23 -6.32 6.45 26.75 -8.00 7.09 26.49 -7.16 2 0 15.93 -999 ? C1 EDO A 104 >VAL~A 24 7.04 27.78 -2.88 5.58 27.58 -1.26 6.31 27.68 -2.07 3 0 11.40 -999 ? C1 EDO A 104 >ASP~A 25 11.28 25.68 -1.71 10.41 24.49 -0.16 10.85 25.09 -0.94 2 0 14.80 -999 ? O1 EDO A 104 >GLU~A 26 12.82 27.82 -7.12 12.32 26.28 -8.50 12.57 27.05 -7.81 2 0 18.70 -999 ? O1 EDO A 104 >TYR~A 27 7.63 32.16 -5.03 6.26 32.17 -7.47 6.94 32.17 -6.25 3 0 11.91 -999 ? O1 EDO A 104 >VAL~A 28 11.27 31.55 -0.32 10.87 30.25 1.39 11.07 30.90 0.54 3 0 10.31 -999 ? O1 EDO A 104 >ALA~A 29 14.80 31.54 -1.73 15.30 30.55 -2.74 15.05 31.04 -2.23 2 0 15.08 -999 ? O1 EDO A 104 >ARG~A 30 12.04 34.71 -6.85 10.30 36.93 -8.17 11.17 35.82 -7.51 2 0 14.09 -999 ? O1 EDO A 104 >MET?A 31 12.97 36.52 -0.44 9.67 37.26 -0.38 11.32 36.89 -0.41 2 0 7.71 -999 ? O1 EDO A 104 >LYS~A 32 15.99 37.42 1.65 18.45 36.51 6.68 17.22 36.97 4.16 2 0 15.23 -999 ? O1 EDO A 104 >GLU~A 34 14.52 39.42 -4.83 12.94 39.11 -6.17 13.73 39.26 -5.50 2 0 14.20 -999 ? O1 EDO A 104 >CSS~A 35 13.46 42.08 0.41 11.25 40.32 0.01 12.35 41.20 0.21 2 0 9.50 -999 ? O1 EDO A 104 >ASP.A 36 15.15 45.99 2.56 15.83 46.51 0.63 15.49 46.25 1.60 2 0 16.12 -999 ? O1 EDO A 104 >GLY.A 37 15.24 44.18 6.58 15.09 43.58 6.08 15.17 43.88 6.33 1 0 14.12 -999 ? O1 EDO A 104 >LEU^A 38 14.07 39.76 5.27 12.34 38.48 4.96 13.21 39.12 5.12 3 0 10.08 -999 ? O1 EDO A 104 >LEU^A 39 15.78 38.95 10.93 16.49 40.84 11.82 16.14 39.90 11.37 3 0 14.03 -999 ? OXT ACT B 104 >LEU^A 40 13.74 34.69 10.33 12.84 32.79 10.82 13.29 33.74 10.57 3 0 12.16 -999 ? O1 EDO A 104 >TYR^A 41 10.78 34.65 4.28 8.28 34.80 3.06 9.53 34.72 3.67 3 0 6.46 -999 ? O1 EDO A 104 >HIS^A 42 11.60 27.90 7.37 11.89 25.83 7.16 11.74 26.87 7.27 3 0 13.32 -999 ? O1 EDO A 104 >PHE^A 43 6.49 27.27 3.18 4.22 25.77 2.70 5.36 26.52 2.94 3 0 10.51 -999 ? C1 EDO A 104 >GLY^A 44 7.63 24.47 6.47 6.95 24.90 6.62 7.29 24.69 6.54 1 0 13.24 -999 ? O1 EDO A 104 >GLU^A 45 5.49 19.85 6.66 5.78 17.76 6.56 5.63 18.80 6.61 2 0 19.26 -999 ? C1 EDO A 104 >ASN.A 46 2.28 23.07 11.47 1.71 23.71 13.43 1.99 23.39 12.45 2 0 15.96 -999 ? C1 EDO A 104 >VAL.A 47 4.70 19.77 13.83 6.90 19.71 13.72 5.80 19.74 13.78 3 0 19.74 -999 ? O1 EDO A 104 >ALA.A 48 2.55 20.95 16.78 2.05 22.33 17.04 2.30 21.64 16.91 2 0 19.34 -999 ? C1 EDO A 104 >ALA.A 49 -0.18 18.64 18.02 -0.18 18.01 19.41 -0.18 18.32 18.72 2 0 24.25 -999 ? C1 EDO A 104 >ARG.A 50 -3.40 21.67 22.11 -5.80 22.67 23.73 -4.60 22.17 22.92 2 0 17.88 -999 ? CL CL B 103 >SER.A 51 -2.30 22.60 14.74 -2.25 20.63 13.39 -2.27 21.61 14.07 2 0 19.00 -999 ? C1 EDO A 104 >GLN.A 52 -7.66 24.48 14.88 -8.31 23.66 16.73 -7.99 24.07 15.80 2 0 19.07 -999 ? O2 EDO A 103 >GLY.A 53 -5.63 21.56 10.48 -5.10 22.07 10.80 -5.36 21.82 10.64 1 0 18.05 -999 ? C1 EDO A 104 >TYR.A 54 -4.09 26.33 10.50 -6.36 27.88 10.69 -5.22 27.11 10.59 3 0 13.17 -999 ? O2 EDO A 103 >THR.A 55 -0.38 21.99 8.23 -1.43 21.11 6.59 -0.90 21.55 7.41 2 0 15.99 -999 ? C1 EDO A 104 >HIS^A 56 2.60 23.12 5.05 2.72 21.16 4.33 2.66 22.14 4.69 3 0 14.36 -999 ? C1 EDO A 104 >ALA^A 57 3.44 28.02 7.98 3.50 28.28 9.54 3.47 28.15 8.76 2 0 10.07 -999 ? C1 EDO A 104 >THR^A 58 5.50 30.83 6.67 5.61 32.10 4.90 5.56 31.46 5.79 2 0 5.24 -999 ? O1 EDO A 104 >SER^A 59 7.59 32.14 9.55 7.51 30.10 10.88 7.55 31.12 10.22 2 0 10.34 -999 ? O1 EDO A 104 >SER^A 60 9.30 35.47 9.21 7.51 36.79 8.23 8.40 36.13 8.72 2 0 5.76 -999 ? O1 EDO A 104 >ALA^A 61 11.07 38.15 11.23 12.00 37.63 12.31 11.53 37.89 11.77 2 0 11.86 -999 ? O1 EDO A 104 >PHE^A 62 10.02 41.69 8.30 8.76 40.33 6.24 9.39 41.01 7.27 3 0 7.93 -999 ? O1 EDO A 104 >VAL.A 63 13.91 44.42 11.61 15.13 45.40 10.14 14.52 44.91 10.87 3 0 13.19 -999 ? OXT ACT B 104 >ASP~A 64 11.15 47.76 12.56 11.56 49.01 10.86 11.36 48.38 11.71 2 0 13.22 -999 ? OXT ACT B 104 >ALA~A 65 7.04 46.71 11.12 5.91 47.34 12.02 6.48 47.02 11.57 2 0 9.62 -999 ? O1 EDO A 103 >ALA~A 66 8.09 49.11 8.37 8.93 50.36 8.59 8.51 49.73 8.48 2 0 13.20 -999 ? O1 EDO A 103 >ALA~A 67 10.25 46.44 6.74 11.46 45.73 7.35 10.85 46.09 7.05 2 0 12.42 -999 ? O1 EDO A 104 >HIS~A 68 5.24 42.86 7.76 3.39 42.00 7.26 4.31 42.43 7.51 3 0 4.75 -999 ? O1 EDO A 103 >ASP~A 69 5.09 48.34 5.81 3.52 49.54 5.05 4.30 48.94 5.43 2 0 9.97 -999 ? C1 EDO A 103 >ALA~A 70 7.69 47.12 2.40 9.13 47.69 2.50 8.41 47.41 2.45 2 0 12.39 -999 ? O1 EDO A 104 >TYR~A 71 7.20 40.97 3.16 6.16 38.35 3.15 6.68 39.66 3.15 3 0 -4.43 -999 ? O1 EDO A 104s >GLN~A 72 2.80 44.64 2.68 2.33 42.70 3.33 2.56 43.67 3.00 2 0 5.13 -999 ? C2 EDO A 104 >VAL.A 73 5.44 44.87 -2.71 5.39 47.06 -2.63 5.41 45.96 -2.67 3 0 11.21 -999 ? C2 EDO A 104 >CSS~A 74 8.51 42.69 -2.58 10.65 41.23 -1.77 9.58 41.96 -2.18 2 0 10.32 -999 ? O1 EDO A 104 >PRO~A 75 9.82 42.63 -6.70 8.49 41.39 -5.42 9.16 42.01 -6.06 3 0 12.80 -999 ? O1 EDO A 104 >ALA~A 76 9.15 37.50 -4.64 10.42 37.10 -3.83 9.79 37.30 -4.24 2 0 10.60 -999 ? O1 EDO A 104 >HIS~A 77 4.99 38.93 -0.21 3.15 38.74 0.79 4.07 38.83 0.29 3 0 -4.40 -999 ? O1 EDO A 104s >VAL~A 78 3.64 39.45 -4.55 3.27 41.36 -5.52 3.46 40.41 -5.04 3 0 9.02 -999 ? O2 EDO A 104 >ALA~A 79 4.46 36.49 -6.81 5.85 36.28 -7.41 5.16 36.39 -7.11 2 0 11.73 -999 ? O2 EDO A 104 >MET?A 80 4.34 33.89 -4.03 6.57 32.54 -0.50 5.45 33.21 -2.27 2 0 7.04 -999 ? O1 EDO A 104 >LYS~A 81 0.99 35.25 -2.79 -2.83 37.83 -0.34 -0.92 36.54 -1.56 2 0 -4.32 -999 ? O2 EDO A 104s >ALA~A 82 -0.50 35.03 -6.28 0.03 35.83 -7.44 -0.23 35.43 -6.86 2 0 10.32 -999 ? O2 EDO A 104 >PHE~A 83 2.56 29.59 -6.88 2.92 26.86 -7.22 2.74 28.23 -7.05 3 0 13.65 -999 ? O2 EDO A 104 >MET?A 84 -0.28 30.09 -3.35 2.62 30.09 -0.29 1.17 30.09 -1.82 2 0 7.62 -999 ? C1 EDO A 104 >GLY~A 85 -3.56 32.00 -3.11 -3.44 31.31 -3.45 -3.50 31.66 -3.28 1 0 8.76 -999 ? O2 EDO A 104 >PRO.A 86 -4.86 30.79 -7.09 -5.29 30.18 -4.99 -5.08 30.49 -6.04 3 0 12.32 -999 ? O2 EDO A 104 >ARG.A 87 -3.58 25.72 -6.08 -3.15 22.65 -6.46 -3.36 24.19 -6.27 2 0 17.65 -999 ? O2 EDO A 104 >ILE^A 88 -4.44 29.34 0.73 -3.48 30.00 1.55 -3.96 29.67 1.14 3 0 8.85 -999 ? O2 EDO A 104 >LYS^A 89 -8.23 27.07 2.08 -10.85 21.85 2.77 -9.54 24.46 2.42 2 0 18.99 -999 ? O2 EDO A 104 >ARG^A 90 -10.27 26.94 7.43 -13.15 26.35 6.45 -11.71 26.65 6.94 2 0 17.11 -999 ? O2 EDO A 103 >VAL^A 91 -5.03 31.09 7.00 -4.31 32.58 5.46 -4.67 31.83 6.23 3 0 8.09 -999 ? O2 EDO A 104 >VAL^A 92 -4.45 32.59 10.41 -4.62 31.63 12.35 -4.54 32.11 11.38 3 0 8.51 -999 ? O2 EDO A 103 >VAL^A 93 -1.85 35.22 11.06 -1.22 36.34 9.27 -1.53 35.78 10.16 3 0 4.66 -999 ? O2 EDO A 103 >TYR^A 94 1.41 36.29 16.23 2.60 37.89 18.19 2.01 37.09 17.21 3 0 9.66 -999 ? O1 EDO A 103 >ASP^A 95 1.47 40.85 12.88 1.44 40.39 10.83 1.45 40.62 11.86 2 0 -2.79 -999 ? O1 EDO A 103s >GLY^A 96 3.75 41.49 16.61 4.35 41.21 16.14 4.05 41.35 16.37 1 0 8.02 -999 ? OXT ACT B 104 >GLU^A 97 8.29 45.19 18.64 8.23 47.13 19.54 8.26 46.16 19.09 2 0 -4.63 -999 ? OXT ACT B 104s >VAL^A 98 9.00 40.83 20.00 8.68 38.95 18.84 8.84 39.89 19.42 3 0 4.94 -999 ? OXT ACT B 104 >PRO^A 99 11.52 40.42 23.64 11.80 40.94 21.46 11.66 40.68 22.55 3 0 3.88 -999 ? O ACT B 104 >ALA.A 100 15.40 40.44 19.17 16.38 41.48 18.76 15.89 40.96 18.96 2 0 8.53 -999 ? O ACT B 104 >GLY.B 0 23.21 25.88 15.65 23.10 26.71 15.62 23.16 26.30 15.63 1 0 23.81 -999 ? O ACT B 104 >MET?B 1 22.00 26.51 12.10 22.59 24.98 8.19 22.30 25.75 10.15 2 0 22.87 -999 ? O1 EDO A 104 >THR^B 2 18.35 26.13 13.12 18.14 24.15 12.28 18.25 25.14 12.70 2 0 21.03 -999 ? O1 EDO A 104 >MET?B 3 16.17 26.84 16.10 15.69 31.05 16.32 15.93 28.94 16.21 2 0 15.77 -999 ? OXT ACT B 104 >PHE^B 4 11.45 23.57 18.12 9.12 22.01 18.02 10.29 22.79 18.07 3 0 20.91 -999 ? O1 EDO A 104 >LEU^B 5 9.73 28.83 15.55 9.11 30.89 15.23 9.42 29.86 15.39 3 0 14.51 -999 ? O1 EDO A 104 >HIS^B 6 6.06 26.55 21.21 4.43 25.85 22.33 5.25 26.20 21.77 3 0 17.81 -999 ? OXT ACT B 104 >VAL^B 7 3.90 29.97 18.53 4.10 31.61 17.04 4.00 30.79 17.78 3 0 14.14 -999 ? O1 EDO A 103 >VAL^B 8 0.65 29.70 20.50 0.44 28.52 22.29 0.54 29.11 21.40 3 0 16.69 -999 ? OXT ACT B 104 >MET?B 9 -2.17 31.87 19.36 -1.86 32.53 15.18 -2.01 32.20 17.27 2 0 10.09 -999 ? O2 EDO A 103 >MET?B 10 -5.03 32.41 21.76 -2.45 31.83 25.15 -3.74 32.12 23.46 2 0 12.87 -999 ? CL CL B 103 >GLU^B 11 -10.77 34.67 21.69 -12.56 34.25 20.67 -11.67 34.46 21.18 2 0 15.05 -999 ? CL CL B 103 >PHE^B 12 -7.23 35.27 26.86 -4.49 34.89 26.74 -5.86 35.08 26.80 3 0 9.17 -999 ? CL CL B 103 >ASP.B 13 -13.02 33.48 29.00 -13.00 31.40 28.74 -13.01 32.44 28.87 2 0 8.74 -999 ? CL CL B 103 >ASP.B 14 -16.45 37.51 27.49 -16.74 37.55 25.40 -16.60 37.53 26.45 2 0 12.49 -999 ? CL CL B 103 >GLY.B 15 -14.96 37.35 31.69 -14.30 37.20 31.37 -14.63 37.27 31.53 1 0 6.87 -999 ? CL CL B 103 >ILE.B 16 -10.02 37.54 31.44 -9.38 37.51 30.20 -9.70 37.52 30.82 3 0 4.77 -999 ? CL CL B 103 >ASP.B 17 -9.97 39.25 36.80 -11.29 37.83 37.68 -10.63 38.54 37.24 2 0 -3.69 -999 ? CL CL B 103s >ALA.B 18 -8.93 43.25 35.40 -9.33 44.34 36.36 -9.13 43.80 35.88 2 0 8.55 -999 ? CL CL B 103 >GLY~B 19 -5.37 42.16 36.31 -5.87 41.61 36.02 -5.62 41.89 36.16 1 0 7.49 -999 ? CL CL B 103 >PHE~B 20 -6.10 37.25 32.56 -5.44 35.00 31.10 -5.77 36.12 31.83 3 0 4.93 -999 ? CL CL B 103 >PHE~B 21 -3.70 40.52 29.73 -5.60 39.59 27.92 -4.65 40.06 28.82 3 0 8.98 -999 ? CL CL B 103 >ARG~B 22 0.18 43.50 37.69 -2.50 42.84 39.13 -1.16 43.17 38.41 2 0 -10.47 -999 ? CL CL B 103s >THR~B 23 -0.64 37.73 36.36 -2.14 36.92 37.76 -1.39 37.32 37.06 2 0 7.64 -999 ? CL CL B 103 >VAL~B 24 0.18 36.15 32.99 -0.78 35.78 31.04 -0.30 35.96 32.02 3 0 9.56 -999 ? CL CL B 103 >ASP~B 25 3.23 39.81 32.87 2.88 40.72 30.97 3.06 40.27 31.92 2 0 8.66 -999 ? CH3 ACT B 104 >GLU~B 26 3.16 38.90 37.98 1.77 39.25 39.50 2.47 39.08 38.74 2 0 12.31 -999 ? CL CL B 103 >TYR~B 27 1.86 32.25 36.32 0.21 31.54 38.49 1.03 31.90 37.41 3 0 11.26 -999 ? CL CL B 103 >VAL~B 28 5.92 34.17 32.31 5.43 34.79 30.27 5.68 34.48 31.29 3 0 11.88 -999 ? CH3 ACT B 104 >ALA~B 29 8.64 36.07 34.16 8.47 37.39 34.95 8.55 36.73 34.56 2 0 12.19 -999 ? CH3 ACT B 104 >ARG~B 30 7.16 33.34 40.03 7.78 35.70 41.90 7.47 34.52 40.96 2 0 18.31 -999 ? CL CL B 103 >MET?B 31 9.20 30.77 33.88 9.22 29.87 30.40 9.21 30.32 32.14 2 0 15.44 -999 ? CH3 ACT B 104 >LYS~B 32 11.97 32.75 32.09 9.65 37.62 28.68 10.81 35.19 30.39 2 0 7.82 -999 ? CH3 ACT B 104 >ARG~B 33 12.92 35.20 38.01 12.98 37.72 39.76 12.95 36.46 38.89 2 0 17.03 -999 ? CH3 ACT B 104 >GLU~B 34 11.77 29.21 37.78 13.01 29.20 39.46 12.39 29.20 38.62 2 0 21.52 -999 ? O ACT B 104 >CSS~B 35 13.36 27.23 32.48 10.60 26.89 33.01 11.98 27.06 32.75 2 0 19.27 -999 ? O ACT B 104 >ASP.B 36 17.30 25.55 30.67 17.60 25.58 32.75 17.45 25.56 31.71 2 0 21.64 -999 ? O ACT B 104 >GLY.B 37 17.20 26.78 26.55 16.71 27.33 26.85 16.95 27.06 26.70 1 0 18.71 -999 ? O ACT B 104 >LEU^B 38 14.04 30.42 26.63 11.91 30.15 26.99 12.98 30.29 26.81 3 0 14.21 -999 ? O ACT B 104 >LEU^B 39 16.47 31.48 21.43 18.19 30.47 20.71 17.33 30.98 21.07 3 0 15.11 -999 ? O ACT B 104 >LEU^B 40 12.57 34.39 21.36 11.01 35.81 20.61 11.79 35.10 20.99 3 0 9.28 -999 ? OXT ACT B 104 >TYR^B 41 8.54 32.78 26.45 6.07 31.60 26.86 7.31 32.19 26.65 3 0 12.18 -999 ? CH3 ACT B 104 >HIS^B 42 6.81 39.11 23.40 5.98 41.00 23.75 6.40 40.05 23.57 3 0 -4.35 -999 ? OXT ACT B 104s >PHE^B 43 1.52 36.93 26.80 -1.18 37.19 26.88 0.17 37.06 26.84 3 0 10.73 -999 ? CH3 ACT B 104 >GLY^B 44 1.79 39.94 23.44 1.42 39.26 23.23 1.61 39.60 23.34 1 0 7.60 -999 ? CH3 ACT B 104 >GLU^B 45 -3.01 42.94 21.37 -3.45 45.00 21.79 -3.23 43.97 21.58 2 0 11.80 -999 ? CH3 ACT B 104 >ASN.B 46 -2.49 38.73 17.57 -2.35 38.07 15.55 -2.42 38.40 16.56 2 0 7.48 -999 ? O2 EDO A 103 >VAL.B 47 -1.68 43.01 15.54 0.22 44.08 15.99 -0.73 43.54 15.76 3 0 7.43 -999 ? C1 EDO A 103 >ALA.B 48 -2.50 41.08 12.28 -2.16 39.65 11.96 -2.33 40.36 12.12 2 0 3.72 -999 ? O2 EDO A 103 >ALA.B 49 -5.65 41.89 10.38 -5.76 42.71 9.04 -5.71 42.30 9.71 2 0 -4.17 -999 ? O2 EDO A 103s >ARG.B 50 -5.01 37.72 5.89 -2.03 37.38 5.06 -3.52 37.55 5.48 2 0 3.15 -999 ? O2 EDO A 104s >SER.B 51 -5.94 37.16 13.29 -7.42 38.53 14.55 -6.68 37.85 13.92 2 0 7.88 -999 ? O2 EDO A 103 >GLN.B 52 -8.01 33.83 11.14 -8.82 34.77 9.35 -8.41 34.30 10.25 2 0 7.94 -999 ? O2 EDO A 103 >GLY.B 53 -10.00 36.53 16.54 -9.30 36.21 16.36 -9.65 36.37 16.45 1 0 11.42 -999 ? O2 EDO A 103 >TYR.B 54 -6.49 32.83 17.31 -7.60 30.32 16.81 -7.05 31.57 17.06 3 0 12.78 -999 ? O2 EDO A 103 >THR.B 55 -6.06 38.35 20.03 -7.68 38.59 21.41 -6.87 38.47 20.72 2 0 14.04 -999 ? O2 EDO A 103 >HIS^B 56 -3.43 38.59 23.83 -4.41 40.31 24.54 -3.92 39.45 24.18 3 0 12.77 -999 ? CH3 ACT B 104 >ALA^B 57 0.13 34.95 21.22 0.64 34.78 19.73 0.39 34.87 20.47 2 0 12.28 -999 ? OXT ACT B 104 >THR^B 58 3.08 33.44 22.94 2.42 32.04 24.52 2.75 32.74 23.73 2 0 13.31 -999 ? OXT ACT B 104 >SER^B 59 6.05 33.31 20.59 6.74 35.61 20.20 6.40 34.46 20.39 2 0 8.61 -999 ? OXT ACT B 104 >SER^B 60 9.16 31.45 21.61 8.03 29.39 22.33 8.59 30.42 21.97 2 0 14.30 -999 ? OXT ACT B 104 >ALA^B 61 12.27 29.89 20.18 12.99 30.80 19.21 12.63 30.35 19.70 2 0 14.01 -999 ? OXT ACT B 104 >PHE^B 62 12.53 26.26 22.87 10.30 26.91 24.33 11.41 26.58 23.60 3 0 17.34 -999 ? OXT ACT B 104 >VAL.B 63 17.89 25.98 20.75 19.81 25.89 21.75 18.85 25.93 21.25 3 0 20.19 -999 ? O ACT B 104 >ASP~B 64 17.53 21.74 19.33 18.24 21.16 21.23 17.89 21.45 20.28 2 0 24.33 -999 ? O ACT B 104 >ALA~B 65 13.47 20.27 19.83 13.08 19.15 18.87 13.28 19.71 19.35 2 0 24.93 -999 ? O1 EDO A 104 >ALA~B 66 15.01 18.70 22.97 16.41 18.10 23.08 15.71 18.40 23.02 2 0 26.60 -999 ? O ACT B 104 >ALA~B 67 14.99 22.09 24.66 15.78 23.33 24.24 15.38 22.71 24.45 2 0 21.37 -999 ? O ACT B 104 >HIS~B 68 9.22 22.69 22.38 7.15 22.39 22.29 8.19 22.54 22.33 3 0 21.13 -999 ? OXT ACT B 104 >ASP~B 69 11.36 17.81 24.68 10.85 17.19 22.73 11.11 17.50 23.71 2 0 26.58 -999 ? OXT ACT B 104 >ALA~B 70 12.35 20.05 28.49 13.80 20.40 28.65 13.08 20.23 28.57 2 0 24.26 -999 ? O ACT B 104 >TYR~B 71 9.10 25.22 27.34 6.81 26.82 27.05 7.95 26.02 27.19 3 0 18.25 -999 ? OXT ACT B 104 >GLN~B 72 6.69 20.85 25.82 5.79 19.50 24.47 6.24 20.17 25.14 2 0 24.41 -999 ? OXT ACT B 104 >VAL~B 73 7.82 19.72 31.56 8.94 17.98 30.89 8.38 18.85 31.22 3 0 24.86 -999 ? CL CL B 103 >CSS~B 74 9.39 22.68 33.32 10.73 24.99 33.75 10.06 23.83 33.53 2 0 21.30 -999 ? O ACT B 104 >PRO~B 75 9.08 21.97 37.68 7.92 23.03 36.07 8.50 22.50 36.88 3 0 22.31 -999 ? CL CL B 103 >ALA~B 76 7.15 26.90 36.05 8.25 27.92 36.14 7.70 27.41 36.10 2 0 19.28 -999 ? CL CL B 103 >HIS~B 77 5.63 25.43 30.17 4.17 25.05 28.72 4.90 25.24 29.44 3 0 18.66 -999 ? CL CL B 103 >VAL~B 78 3.31 23.79 33.75 3.44 21.68 34.32 3.37 22.74 34.03 3 0 18.28 -999 ? CL CL B 103 >ALA~B 79 2.12 26.33 36.39 3.02 26.94 37.44 2.57 26.63 36.91 2 0 15.35 -999 ? CL CL B 103 >MET?B 80 1.76 28.98 33.72 3.86 30.73 30.52 2.81 29.85 32.12 2 0 14.89 -999 ? CL CL B 103 >ALA~B 82 -2.57 25.73 34.86 -2.04 25.12 36.19 -2.31 25.43 35.53 2 0 12.99 -999 ? CL CL B 103 >PHE~B 83 -2.92 31.86 35.74 -4.09 34.38 35.83 -3.50 33.12 35.79 3 0 6.43 -999 ? CL CL B 103 >MET?B 84 -4.06 30.37 31.72 -0.61 31.98 29.81 -2.34 31.17 30.76 2 0 10.97 -999 ? CL CL B 103 >GLY~B 85 -5.86 27.21 30.57 -6.14 27.87 30.95 -6.00 27.54 30.76 1 0 10.43 -999 ? CL CL B 103 >PRO.B 86 -8.31 27.21 34.12 -8.53 27.84 31.99 -8.42 27.52 33.05 3 0 8.67 -999 ? CL CL B 103 >ARG.B 87 -7.97 32.17 33.52 -7.59 31.99 36.57 -7.78 32.08 35.04 2 0 -4.42 -999 ? CL CL B 103s >ILE^B 88 -7.17 29.57 26.68 -5.88 29.45 26.19 -6.53 29.51 26.44 3 0 11.23 -999 ? CL CL B 103 >LYS^B 89 -11.41 30.04 24.76 -16.24 33.68 23.03 -13.83 31.86 23.89 2 0 14.25 -999 ? CL CL B 103 >ARG^B 90 -12.18 27.90 19.99 -12.62 27.61 16.93 -12.40 27.75 18.46 2 0 17.91 -999 ? O2 EDO A 103 >VAL^B 91 -5.99 28.05 20.79 -4.68 26.82 22.06 -5.34 27.43 21.43 3 0 16.68 -999 ? CL CL B 103 >VAL^B 92 -3.92 27.08 17.74 -4.08 27.84 15.68 -4.00 27.46 16.71 3 0 15.02 -999 ? O2 EDO A 103 >VAL^B 93 -0.21 26.20 17.70 0.54 25.23 19.51 0.17 25.72 18.61 3 0 17.75 -999 ? O2 EDO A 103 >TYR^B 94 4.03 27.18 13.32 6.10 26.42 11.66 5.06 26.80 12.49 3 0 13.14 -999 ? O1 EDO A 104 >ASP^B 95 5.93 23.16 16.84 5.20 23.46 18.78 5.57 23.31 17.81 2 0 19.89 -999 ? O1 EDO A 104 >GLY^B 96 8.72 24.05 13.49 9.02 24.40 14.17 8.87 24.22 13.83 1 0 16.68 -999 ? O1 EDO A 104 >VAL^B 98 13.54 27.21 11.22 11.96 28.46 12.17 12.75 27.83 11.69 3 0 14.97 -999 ? O1 EDO A 104 >PRO^B 99 15.99 29.14 8.16 16.15 28.67 10.35 16.07 28.91 9.25 3 0 15.75 -999 ? O1 EDO A 104 >ALA.B 100 18.55 30.47 13.37 19.81 29.95 14.08 19.18 30.21 13.72 2 0 19.65 -999 ? OXT ACT B 104 >ILE.B 101 17.50 35.12 14.07 16.38 36.10 13.96 16.94 35.61 14.02 3 0 14.42 -999 ? OXT ACT B 104