REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-JAN-08 3C0U COMPND UNCHARACTERIZED PROTEIN YAEQ; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 83333; SOURCE 4 STRAIN: K12; SOURCE 5 GENE: YAEQ, B0190, JW0186; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET DERIVATIVE AUTHOR C.CHANG,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.M.EDWARDS, AUTHOR 2 A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 40 8 HET MSE A 41 8 HET MSE A 150 8 HET MSE B 40 8 HET MSE B 41 8 HET MSE B 150 8 HET SO4 A 201 5 HET SO4 B 202 5 HET CL B 203 1 SITE 1 AC1 4 ASN A 73 ASP A 74 HIS A 75 HOH A 205 SITE 1 AC2 3 ASN B 73 ASP B 74 HIS B 75 >GLY.A 0 2.91 42.73 5.24 3.02 41.99 4.88 2.97 42.36 5.06 1 0 31.22 -999 ? O3 SO4 A 201 >ALA.A 2 4.20 41.02 -1.10 4.24 39.57 -0.60 4.22 40.29 -0.85 2 0 27.79 -999 ? CL CL B 203 >LEU.A 3 5.39 41.21 -5.71 5.36 42.35 -7.55 5.38 41.78 -6.63 3 0 26.70 -999 ? CL CL B 203 >ALA.A 5 5.19 36.78 -9.08 6.25 37.86 -8.87 5.72 37.32 -8.97 2 0 23.83 -999 ? CL CL B 203 >THR^A 6 7.29 33.91 -10.43 6.77 32.60 -12.09 7.03 33.26 -11.26 2 0 21.60 -999 ? CL CL B 203 >ILE^A 7 11.05 33.27 -7.44 11.28 34.58 -6.76 11.16 33.93 -7.10 3 0 17.83 -999 ? CL CL B 203 >TYR^A 8 12.62 33.51 -13.43 10.33 33.14 -15.03 11.47 33.33 -14.23 3 0 17.88 -999 ? CL CL B 203 >LYS^A 9 17.34 32.48 -9.89 16.06 33.15 -4.52 16.70 32.82 -7.20 2 0 13.80 -999 ? CL CL B 203 >ALA^A 10 20.51 33.12 -11.87 20.37 34.19 -12.92 20.44 33.66 -12.39 2 0 10.74 -999 ? CL CL B 203 >THR^A 11 24.05 32.29 -10.90 24.73 30.60 -9.78 24.39 31.44 -10.34 2 0 4.56 -999 ? CL CL B 203 >VAL^A 12 26.07 34.59 -13.11 24.69 36.29 -13.06 25.38 35.44 -13.08 3 0 9.52 -999 ? CL CL B 203 >ASN^A 13 30.72 33.91 -14.09 32.77 34.57 -14.11 31.74 34.24 -14.10 2 0 10.47 -999 ? CL CL B 203 >VAL^A 14 30.68 38.30 -15.66 29.30 40.02 -15.71 29.99 39.16 -15.68 3 0 14.01 -999 ? CL CL B 203 >ALA^A 15 34.01 39.06 -17.24 34.91 37.94 -17.73 34.46 38.50 -17.48 2 0 15.74 -999 ? CL CL B 203 >ASP^A 16 33.21 43.75 -17.91 32.76 45.38 -19.21 32.98 44.57 -18.56 2 0 19.84 -999 ? O2 SO4 A 201 >LEU.A 17 37.67 41.92 -21.53 37.77 39.73 -21.34 37.72 40.83 -21.44 3 0 21.11 -999 ? CL CL B 203 >ASP.A 18 35.31 47.04 -22.18 34.84 45.98 -23.97 35.08 46.51 -23.08 2 0 23.99 -999 ? O2 SO4 A 201 >ARG.A 19 32.30 48.48 -17.38 30.29 47.61 -15.22 31.29 48.05 -16.30 2 0 15.12 -999 ? O2 SO4 A 201 >ASN.A 20 39.64 45.42 -15.90 41.15 44.67 -17.18 40.40 45.04 -16.54 2 0 21.46 -999 ? O2 SO4 A 201 >GLN^A 21 32.72 44.42 -13.52 32.59 45.45 -11.66 32.65 44.93 -12.59 2 0 14.16 -999 ? O2 SO4 A 201 >PHE^A 22 37.35 40.04 -13.97 38.92 40.57 -16.22 38.13 40.30 -15.09 3 0 18.06 -999 ? CL CL B 203 >LEU^A 23 31.34 40.58 -10.77 29.26 41.06 -10.54 30.30 40.82 -10.65 3 0 14.22 -999 ? CL CL B 203 >ASP^A 24 30.81 35.32 -8.62 32.08 34.13 -9.77 31.44 34.73 -9.20 2 0 8.56 -999 ? CL CL B 203 >ALA^A 25 26.65 37.04 -8.29 26.16 38.39 -8.81 26.41 37.72 -8.55 2 0 11.51 -999 ? CL CL B 203 >SER^A 26 23.49 35.16 -7.58 23.31 34.72 -5.26 23.40 34.94 -6.42 2 0 9.66 -999 ? CL CL B 203 >LEU^A 27 20.58 37.75 -10.29 22.18 39.07 -10.95 21.38 38.41 -10.62 3 0 13.02 -999 ? CL CL B 203 >THR^A 28 16.85 36.90 -7.98 16.09 36.18 -6.07 16.47 36.54 -7.03 2 0 14.97 -999 ? CL CL B 203 >LEU^A 29 14.44 37.98 -11.90 16.19 38.44 -13.16 15.32 38.21 -12.53 3 0 16.85 -999 ? CL CL B 203 >ALA^A 30 10.56 38.47 -9.51 10.10 39.20 -8.26 10.33 38.84 -8.89 2 0 21.24 -999 ? CL CL B 203 >ARG^A 31 8.52 36.33 -15.82 6.14 34.93 -17.14 7.33 35.63 -16.48 2 0 24.05 -999 ? CL CL B 203 >HIS.A 32 3.09 41.50 -11.72 1.06 42.02 -11.62 2.08 41.76 -11.67 3 0 29.45 -999 ? CL CL B 203 >PRO.A 33 0.94 37.54 -12.74 2.50 38.50 -13.99 1.72 38.02 -13.36 3 0 28.28 -999 ? CL CL B 203 >SER.A 34 2.32 41.65 -16.48 3.04 43.36 -14.94 2.68 42.50 -15.71 2 0 29.93 -999 ? CL CL B 203 >GLU.A 35 8.44 41.65 -17.02 9.96 41.64 -15.52 9.20 41.65 -16.27 2 0 23.66 -999 ? CL CL B 203 >THR~A 36 6.76 39.13 -20.62 6.63 40.45 -22.30 6.70 39.79 -21.46 2 0 28.00 -999 ? CL CL B 203 >GLN~A 37 10.48 34.34 -20.54 10.63 32.45 -21.50 10.56 33.40 -21.02 2 0 21.48 -999 ? CL CL B 203 >GLU~A 38 10.35 38.63 -25.29 9.73 39.61 -27.07 10.04 39.12 -26.18 2 0 28.10 -999 ? CL CL B 203 >ARG~A 39 9.26 44.73 -19.12 9.60 47.81 -19.09 9.43 46.27 -19.11 2 0 27.60 -999 ? O2 SO4 A 201 >MET?A 40 12.60 40.05 -17.94 12.43 36.62 -15.53 12.51 38.33 -16.74 2 0 18.90 -999 ? CL CL B 203 >MET?A 41 15.56 38.73 -19.90 16.09 35.60 -18.97 15.82 37.17 -19.43 2 0 17.23 -999 ? CL CL B 203 >LEU~A 42 15.32 43.17 -21.88 16.08 44.73 -23.23 15.70 43.95 -22.56 3 0 24.55 -999 ? CL CL B 203 >ARG~A 43 13.83 43.55 -14.62 12.48 41.53 -12.77 13.15 42.54 -13.69 2 0 21.16 -999 ? CL CL B 203 >LEU~A 44 18.56 39.01 -16.90 19.74 37.51 -15.79 19.15 38.26 -16.35 3 0 15.69 -999 ? CL CL B 203 >LEU~A 45 20.40 41.56 -21.25 21.55 41.39 -23.12 20.97 41.48 -22.19 3 0 20.47 -999 ? CL CL B 203 >ALA~A 46 20.80 45.08 -18.57 19.53 45.83 -18.17 20.17 45.46 -18.37 2 0 21.42 -999 ? O2 SO4 A 201 >TRP~A 47 21.59 43.66 -11.80 24.90 41.61 -11.24 23.25 42.64 -11.52 3 0 16.38 -999 ? CL CL B 203 >LEU~A 48 24.81 40.79 -17.90 24.31 38.70 -17.46 24.56 39.74 -17.68 3 0 15.56 -999 ? CL CL B 203 >LYS~A 49 26.03 45.00 -18.94 27.16 48.58 -22.77 26.59 46.79 -20.85 2 0 21.61 -999 ? O2 SO4 A 201 >TYR~A 50 25.15 49.16 -16.65 24.90 50.91 -18.81 25.02 50.04 -17.73 3 0 16.99 -999 ? O2 SO4 A 201 >ALA.A 51 27.24 44.22 -13.46 28.03 42.99 -13.87 27.64 43.60 -13.66 2 0 16.68 -999 ? CL CL B 203 >ASP.A 52 27.85 46.96 -9.87 29.03 47.89 -8.38 28.44 47.43 -9.13 2 0 10.10 -999 ? O2 SO4 A 201 >GLU.A 53 30.40 43.96 -5.99 31.90 43.40 -4.58 31.15 43.68 -5.29 2 0 13.05 -999 ? O2 SO4 A 201 >ARG.A 54 28.38 49.28 -3.97 28.82 51.36 -1.74 28.60 50.32 -2.86 2 0 5.15 -999 ? O2 SO4 A 201 >LEU^A 55 23.87 46.83 -9.98 22.81 47.53 -11.77 23.34 47.18 -10.88 3 0 13.94 -999 ? O2 SO4 A 201 >GLN^A 56 20.56 45.76 -4.92 19.77 46.12 -2.95 20.17 45.94 -3.93 2 0 14.51 -999 ? O2 SO4 A 201 >PHE^A 57 16.75 43.27 -10.69 18.19 42.18 -12.78 17.47 42.73 -11.73 3 0 18.81 -999 ? CL CL B 203 >THR.A 58 13.54 46.83 -7.49 13.73 48.88 -6.92 13.63 47.86 -7.21 2 0 18.50 -999 ? O2 SO4 A 201 >ASP.A 64 5.36 51.73 -7.41 5.08 53.43 -6.17 5.22 52.58 -6.79 2 0 24.79 -999 ? O3 SO4 A 201 >ASP.A 65 7.01 55.74 -9.90 7.72 56.49 -8.05 7.36 56.12 -8.98 2 0 22.23 -999 ? O3 SO4 A 201 >GLU.A 66 10.83 52.69 -6.96 11.60 51.77 -5.23 11.21 52.23 -6.09 2 0 18.87 -999 ? O3 SO4 A 201 >PRO.A 67 15.24 52.94 -10.32 13.34 52.42 -11.40 14.29 52.68 -10.86 3 0 18.07 -999 ? O3 SO4 A 201 >GLU.A 68 13.06 47.55 -15.25 11.61 49.09 -15.60 12.34 48.32 -15.43 2 0 23.69 -999 ? O2 SO4 A 201 >ALA^A 69 17.39 48.54 -11.26 18.35 47.55 -11.93 17.87 48.04 -11.59 2 0 17.30 -999 ? O2 SO4 A 201 >TRP^A 70 18.20 50.70 -6.77 15.49 53.36 -5.69 16.84 52.03 -6.23 3 0 14.31 -999 ? O3 SO4 A 201 >LEU^A 71 24.32 51.19 -8.85 26.47 51.20 -8.48 25.39 51.19 -8.66 3 0 9.11 -999 ? O2 SO4 A 201 >ARG^A 72 19.61 53.07 -4.13 17.97 51.61 -1.95 18.79 52.34 -3.04 2 0 12.89 -999 ? O3 SO4 A 201 >ASN.A 73 27.08 56.20 -4.04 25.99 58.02 -3.77 26.54 57.11 -3.91 2 0 -3.54 -999 ? O3 SO4 A 201s >ASP.A 74 29.24 55.36 0.45 30.25 53.50 0.45 29.75 54.43 0.45 2 0 -4.21 -999 ? O2 SO4 A 201s >HIS.A 75 27.80 60.20 0.72 29.73 60.52 1.48 28.77 60.36 1.10 3 0 -3.80 -999 ? O3 SO4 A 201s >LEU.A 76 21.73 57.17 0.79 21.93 56.11 2.71 21.83 56.64 1.75 3 0 8.29 -999 ? O3 SO4 A 201 >GLY.A 77 22.34 58.68 -3.81 22.60 57.89 -3.72 22.47 58.29 -3.76 1 0 6.96 -999 ? O3 SO4 A 201 >ILE^A 78 20.35 57.06 -7.82 19.08 56.66 -8.00 19.71 56.86 -7.91 3 0 11.12 -999 ? O3 SO4 A 201 >ASP^A 79 26.05 55.51 -8.88 27.40 56.46 -7.54 26.72 55.99 -8.21 2 0 5.34 -999 ? O4 SO4 A 201 >LEU^A 80 23.88 53.19 -12.38 24.02 52.47 -14.37 23.95 52.83 -13.37 3 0 12.76 -999 ? O2 SO4 A 201 >TRP^A 81 16.50 54.91 -14.14 14.33 56.78 -11.43 15.42 55.85 -12.79 3 0 17.53 -999 ? O3 SO4 A 201 >ILE^A 82 18.99 50.06 -15.19 19.90 48.99 -15.73 19.44 49.52 -15.46 3 0 17.93 -999 ? O2 SO4 A 201 >GLU^A 83 13.33 53.63 -17.82 12.09 54.13 -16.20 12.71 53.88 -17.01 2 0 22.48 -999 ? O3 SO4 A 201 >LEU^A 84 13.10 48.26 -19.33 14.61 46.67 -19.05 13.85 47.46 -19.19 3 0 24.76 -999 ? O2 SO4 A 201 >GLY.A 85 10.86 50.47 -22.49 11.53 50.96 -22.46 11.20 50.71 -22.47 1 0 28.21 -999 ? O2 SO4 A 201 >LEU.A 86 9.07 53.47 -25.38 9.90 52.38 -27.08 9.49 52.93 -26.23 3 0 31.34 -999 ? O4 SO4 A 201 >PRO.A 87 11.70 56.26 -21.11 9.63 55.92 -21.85 10.66 56.09 -21.48 3 0 26.80 -999 ? O4 SO4 A 201 >ASP~A 88 6.40 60.12 -21.74 5.76 60.37 -19.72 6.08 60.24 -20.73 2 0 29.34 -999 ? O3 SO4 A 201 >GLU~A 89 7.10 64.61 -22.00 6.35 64.00 -23.92 6.72 64.30 -22.96 2 0 32.07 -999 ? O4 SO4 A 201 >ARG~A 90 5.35 65.69 -16.45 4.68 68.72 -16.26 5.02 67.20 -16.35 2 0 30.13 -999 ? O3 SO4 A 201 >ARG~A 91 9.44 57.19 -15.50 10.34 55.43 -13.15 9.89 56.31 -14.33 2 0 21.95 -999 ? O3 SO4 A 201 >ILE~A 92 13.29 60.74 -19.95 13.67 60.48 -21.20 13.48 60.61 -20.57 3 0 24.13 -999 ? O4 SO4 A 201 >LYS~A 94 12.51 62.07 -13.42 8.27 61.24 -10.02 10.39 61.66 -11.72 2 0 22.47 -999 ? O3 SO4 A 201 >ALA~A 95 15.32 59.53 -13.92 15.31 58.43 -14.94 15.32 58.98 -14.43 2 0 18.86 -999 ? O3 SO4 A 201 >CYH~A 96 17.99 61.88 -15.34 18.02 61.29 -18.00 18.01 61.58 -16.67 2 0 19.25 -999 ? O4 SO4 A 201 >THR~A 97 17.70 64.53 -12.58 15.92 65.64 -13.03 16.81 65.08 -12.81 2 0 18.68 -999 ? O3 SO4 A 201 >GLN~A 98 15.20 61.96 -8.88 13.57 60.84 -8.08 14.38 61.40 -8.48 2 0 16.84 -999 ? O3 SO4 A 201 >ALA^A 99 20.60 59.87 -10.95 20.15 58.58 -11.64 20.37 59.22 -11.29 2 0 13.12 -999 ? O3 SO4 A 201 >ALA^A 100 24.23 60.53 -11.81 25.41 60.02 -11.04 24.82 60.28 -11.42 2 0 9.11 -999 ? O4 SO4 A 201 >GLU^A 101 26.35 58.10 -15.33 27.91 56.97 -16.20 27.13 57.53 -15.77 2 0 12.83 -999 ? O4 SO4 A 201 >VAL^A 102 20.83 56.85 -16.64 18.74 57.62 -16.45 19.79 57.24 -16.55 3 0 16.81 -999 ? O4 SO4 A 201 >ALA^A 103 20.86 53.82 -18.94 21.82 52.66 -18.69 21.34 53.24 -18.82 2 0 18.27 -999 ? O4 SO4 A 201 >LEU^A 104 16.98 54.40 -21.54 14.89 54.63 -22.04 15.93 54.52 -21.79 3 0 23.59 -999 ? O4 SO4 A 201 >PHE^A 105 18.62 48.46 -21.52 21.21 48.28 -20.49 19.92 48.37 -21.01 3 0 22.35 -999 ? O2 SO4 A 201 >THR^A 106 14.50 50.35 -25.62 15.23 52.07 -26.73 14.86 51.21 -26.17 2 0 28.37 -999 ? O4 SO4 A 201 >TYR.A 107 12.10 46.09 -25.36 9.95 46.06 -23.57 11.03 46.07 -24.46 3 0 29.41 -999 ? CL CL B 203 >ASN~A 108 8.53 47.32 -28.63 6.99 46.32 -29.72 7.76 46.82 -29.18 2 0 34.79 -999 ? CL CL B 203 >SER~A 109 11.05 47.60 -32.89 11.53 46.95 -35.16 11.29 47.28 -34.03 2 0 36.36 -999 ? CL CL B 203 >ARG~A 110 3.93 48.32 -34.88 2.67 46.51 -37.04 3.30 47.41 -35.96 2 0 42.02 -999 ? CL CL B 203 >ALA~A 111 7.08 51.06 -31.33 6.61 50.50 -30.00 6.85 50.78 -30.66 2 0 36.44 -999 ? O4 SO4 A 201 >ALA~A 112 10.69 52.22 -30.73 11.84 51.26 -30.49 11.27 51.74 -30.61 2 0 33.45 -999 ? O4 SO4 A 201 >GLN~A 113 12.00 51.78 -35.73 14.11 52.03 -35.38 13.06 51.90 -35.56 2 0 36.25 -999 ? O4 SO4 A 201 >ILE~A 114 6.75 55.54 -33.79 5.49 55.28 -34.24 6.12 55.41 -34.02 3 0 39.06 -999 ? O4 SO4 A 201 >TRP~A 115 9.03 56.91 -26.77 12.93 56.71 -26.19 10.98 56.81 -26.48 3 0 30.09 -999 ? O4 SO4 A 201 >TRP~A 116 15.99 57.29 -32.97 17.59 58.53 -29.59 16.79 57.91 -31.28 3 0 30.82 -999 ? O4 SO4 A 201 >GLN~A 118 7.11 61.20 -32.64 5.27 60.20 -32.21 6.19 60.70 -32.42 2 0 38.17 -999 ? O4 SO4 A 201 >ASN~A 119 11.73 60.90 -27.86 9.72 60.89 -27.11 10.73 60.89 -27.48 2 0 31.45 -999 ? O4 SO4 A 201 >LYS~A 122 14.46 65.90 -26.67 9.45 67.99 -27.93 11.95 66.94 -27.30 2 0 33.55 -999 ? O4 SO4 A 201 >CYH~A 123 16.65 63.11 -25.17 15.14 60.77 -25.01 15.89 61.94 -25.09 2 0 26.41 -999 ? O4 SO4 A 201 >VAL~A 124 19.78 64.86 -26.45 20.70 65.62 -28.33 20.24 65.24 -27.39 3 0 26.72 -999 ? O4 SO4 A 201 >GLN.A 125 17.14 68.47 -22.10 15.05 68.83 -21.71 16.09 68.65 -21.91 2 0 25.97 -999 ? O4 SO4 A 201 >PHE.A 126 17.68 64.47 -20.11 15.06 65.33 -19.53 16.37 64.90 -19.82 3 0 22.45 -999 ? O4 SO4 A 201 >ALA.A 127 23.77 65.15 -20.63 24.55 66.30 -20.02 24.16 65.73 -20.32 2 0 19.09 -999 ? O4 SO4 A 201 >ASN.A 128 23.73 62.15 -16.98 21.71 62.36 -16.27 22.72 62.26 -16.63 2 0 15.88 -999 ? O4 SO4 A 201 >LEU^A 129 20.23 60.27 -21.17 18.28 59.33 -21.60 19.25 59.80 -21.38 3 0 21.03 -999 ? O4 SO4 A 201 >SER^A 130 22.48 56.45 -22.46 24.74 55.98 -21.62 23.61 56.22 -22.04 2 0 18.98 -999 ? O4 SO4 A 201 >VAL^A 131 20.02 54.78 -24.83 18.31 55.89 -25.65 19.17 55.34 -25.24 3 0 24.55 -999 ? O4 SO4 A 201 >TRP^A 132 22.11 51.17 -22.96 25.69 51.25 -24.63 23.90 51.21 -23.80 3 0 22.33 -999 ? O4 SO4 A 201 >TYR^A 133 17.01 49.27 -30.66 15.25 47.83 -32.31 16.13 48.55 -31.49 3 0 32.81 -999 ? O4 SO4 A 201 >LEU.A 134 18.11 44.77 -27.67 19.05 42.82 -27.40 18.58 43.80 -27.53 3 0 26.36 -999 ? CL CL B 203 >ASP~A 135 16.71 44.39 -33.44 18.14 42.86 -33.63 17.42 43.63 -33.54 2 0 30.53 -999 ? CL CL B 203 >ASP~A 136 12.11 41.85 -33.23 10.81 43.53 -32.98 11.46 42.69 -33.10 2 0 33.35 -999 ? CL CL B 203 >GLU~A 137 15.44 38.60 -35.89 16.74 38.72 -37.58 16.09 38.66 -36.74 2 0 32.46 -999 ? CL CL B 203 >GLN~A 138 20.25 40.28 -31.71 21.70 41.77 -31.43 20.98 41.03 -31.57 2 0 27.25 -999 ? CL CL B 203 >LEU~A 139 14.50 41.00 -28.04 13.48 41.98 -26.40 13.99 41.49 -27.22 3 0 26.71 -999 ? CL CL B 203 >ALA~A 140 13.92 36.58 -28.90 13.24 36.23 -30.20 13.58 36.40 -29.55 2 0 26.92 -999 ? CL CL B 203 >LYS~A 141 17.29 34.80 -28.79 19.89 34.33 -34.52 18.59 34.56 -31.65 2 0 27.34 -999 ? CL CL B 203 >VAL~A 142 18.26 36.36 -25.44 19.00 38.32 -24.73 18.63 37.34 -25.09 3 0 20.85 -999 ? CL CL B 203 >SER~A 143 14.83 35.33 -24.16 12.44 35.50 -23.91 13.64 35.41 -24.03 2 0 22.61 -999 ? CL CL B 203 >ALA~A 144 15.44 31.66 -25.02 16.01 31.13 -26.35 15.73 31.39 -25.68 2 0 20.95 -999 ? CL CL B 203 >PHE~A 145 20.30 32.34 -22.91 22.45 31.95 -24.67 21.37 32.15 -23.79 3 0 16.55 -999 ? CL CL B 203 >ALA.A 146 15.11 31.88 -19.73 13.75 32.44 -20.04 14.43 32.16 -19.89 2 0 18.24 -999 ? CL CL B 203 >ASP.A 147 16.08 28.22 -17.17 15.39 26.23 -17.08 15.74 27.23 -17.13 2 0 14.36 -999 ? CL CL B 203 >ARG.A 148 10.63 29.23 -12.53 8.60 28.94 -10.24 9.61 29.09 -11.38 2 0 18.96 -999 ? CL CL B 203 >THR^A 149 17.06 28.19 -12.48 17.57 26.94 -10.79 17.31 27.57 -11.63 2 0 9.97 -999 ? CL CL B 203 >MET?A 150 19.83 29.60 -14.68 17.80 32.72 -16.73 18.81 31.16 -15.70 2 0 13.47 -999 ? CL CL B 203 >THR^A 151 23.61 29.36 -14.77 24.70 27.83 -13.70 24.15 28.60 -14.24 2 0 5.27 -999 ? CL CL B 203 >LEU^A 152 24.19 33.14 -17.34 22.18 33.13 -18.20 23.19 33.13 -17.77 3 0 11.32 -999 ? CL CL B 203 >GLN^A 153 30.74 32.75 -19.17 32.00 34.42 -18.75 31.37 33.58 -18.96 2 0 12.89 -999 ? CL CL B 203 >ALA^A 154 28.91 36.74 -19.76 27.90 37.81 -19.35 28.40 37.28 -19.56 2 0 14.81 -999 ? CL CL B 203 >THR^A 155 32.10 37.97 -21.41 33.49 36.33 -21.72 32.80 37.15 -21.56 2 0 16.70 -999 ? CL CL B 203 >ILE^A 156 31.40 42.65 -21.71 30.30 43.45 -21.33 30.85 43.05 -21.52 3 0 20.50 -999 ? CL CL B 203 >GLN^A 157 36.93 42.21 -26.12 38.45 40.72 -26.17 37.69 41.46 -26.15 2 0 24.41 -999 ? CL CL B 203 >ASP.A 158 35.14 45.22 -28.92 37.28 45.17 -28.91 36.21 45.20 -28.92 2 0 28.53 -999 ? CL CL B 203 >GLY.A 159 30.87 46.49 -26.78 31.14 45.74 -26.87 31.00 46.12 -26.83 1 0 25.91 -999 ? O2 SO4 A 201 >VAL^A 160 29.89 42.91 -27.68 30.37 41.88 -29.56 30.13 42.40 -28.62 3 0 24.89 -999 ? CL CL B 203 >ILE^A 161 27.00 41.09 -24.22 26.34 41.65 -23.10 26.67 41.37 -23.66 3 0 20.37 -999 ? CL CL B 203 >TRP^A 162 31.84 38.06 -26.77 31.10 35.95 -30.01 31.47 37.01 -28.39 3 0 21.96 -999 ? CL CL B 203 >LEU^A 163 24.90 35.76 -23.48 23.42 35.99 -21.86 24.16 35.87 -22.67 3 0 16.41 -999 ? CL CL B 203 >SER^A 164 26.66 31.43 -22.53 28.85 31.80 -23.51 27.76 31.62 -23.02 2 0 15.09 -999 ? CL CL B 203 >ASP.A 165 23.54 28.49 -20.46 22.55 27.96 -22.28 23.05 28.23 -21.37 2 0 13.91 -999 ? CL CL B 203 >ASP.A 166 25.28 23.82 -19.54 23.14 23.74 -19.60 24.21 23.78 -19.57 2 0 11.63 -999 ? CL CL B 203 >ASN.A 168 22.93 27.85 -26.42 21.77 26.15 -26.99 22.35 27.00 -26.70 2 0 18.60 -999 ? CL CL B 203 >ASN^A 169 27.78 29.97 -27.47 29.46 31.04 -26.71 28.62 30.51 -27.09 2 0 18.01 -999 ? CL CL B 203 >LEU^A 170 23.59 34.03 -27.76 21.99 35.22 -28.65 22.79 34.62 -28.20 3 0 20.93 -999 ? CL CL B 203 >GLU^A 171 28.18 38.40 -30.98 29.16 38.58 -32.86 28.67 38.49 -31.92 2 0 26.34 -999 ? CL CL B 203 >VAL^A 172 24.59 39.97 -28.33 23.16 39.76 -26.69 23.87 39.86 -27.51 3 0 22.61 -999 ? CL CL B 203 >ASN.A 173 25.34 43.35 -31.46 27.19 42.45 -31.89 26.27 42.90 -31.67 2 0 27.41 -999 ? CL CL B 203 >LEU.A 174 23.39 46.62 -26.79 22.19 45.94 -25.15 22.79 46.28 -25.97 3 0 25.95 -999 ? CL CL B 203 >THR^A 175 23.01 49.34 -30.45 22.19 49.44 -32.46 22.60 49.39 -31.45 2 0 31.24 -999 ? O4 SO4 A 201 >ALA^A 176 24.03 52.68 -28.87 25.48 53.02 -28.55 24.75 52.85 -28.71 2 0 25.90 -999 ? O4 SO4 A 201 >TRP^A 177 19.75 53.60 -31.66 15.88 53.16 -31.11 17.82 53.38 -31.38 3 0 30.87 -999 ? O4 SO4 A 201 >GLN^A 178 22.06 60.03 -26.19 20.47 61.37 -25.74 21.26 60.70 -25.96 2 0 24.41 -999 ? O4 SO4 A 201 >GLN.A 179 26.70 55.80 -25.52 28.40 54.57 -25.97 27.55 55.18 -25.74 2 0 22.66 -999 ? O4 SO4 A 201 >PRO.A 180 26.29 59.45 -21.14 26.78 60.27 -23.19 26.54 59.86 -22.16 3 0 18.92 -999 ? O4 SO4 A 201 >GLY.B 0 63.60 21.13 8.20 63.68 21.89 7.86 63.64 21.51 8.03 1 0 31.32 -999 ? O1 SO4 B 202 >ALA.B 2 62.63 22.76 1.76 62.65 24.15 2.40 62.64 23.45 2.08 2 0 30.81 -999 ? O4 SO4 B 202 >LEU.B 3 61.46 22.97 -2.87 61.31 22.04 -4.81 61.38 22.51 -3.84 3 0 29.20 -999 ? O4 SO4 B 202 >ALA.B 5 62.34 27.38 -6.13 61.13 26.45 -6.00 61.74 26.92 -6.07 2 0 31.05 -999 ? O4 SO4 B 202 >THR^B 6 60.64 30.49 -7.49 61.30 31.70 -9.15 60.97 31.10 -8.32 2 0 34.20 -999 ? CL CL B 203 >ILE^B 7 56.97 31.53 -4.64 56.63 30.27 -4.00 56.80 30.90 -4.32 3 0 29.80 -999 ? O4 SO4 B 202 >TYR^B 8 55.27 31.47 -10.61 57.54 31.62 -12.23 56.41 31.55 -11.42 3 0 29.42 -999 ? CL CL B 203 >LYS^B 9 50.82 33.22 -7.07 51.79 32.01 -1.71 51.31 32.62 -4.39 2 0 26.01 -999 ? CL CL B 203 >ALA^B 10 47.56 33.02 -8.97 47.58 32.00 -10.12 47.57 32.51 -9.55 2 0 20.78 -999 ? CL CL B 203 >THR^B 11 44.15 34.34 -8.16 43.53 36.08 -7.10 43.84 35.21 -7.63 2 0 18.63 -999 ? CL CL B 203 >VAL^B 12 42.00 32.31 -10.43 42.27 30.23 -10.98 42.13 31.27 -10.71 3 0 15.39 -999 ? CL CL B 203 >ASN^B 13 37.49 33.73 -11.31 35.37 33.37 -11.20 36.43 33.55 -11.26 2 0 10.38 -999 ? CL CL B 203 >VAL^B 14 36.81 29.48 -13.07 37.94 27.58 -13.14 37.38 28.53 -13.10 3 0 10.77 -999 ? CL CL B 203 >ALA^B 15 33.44 29.49 -14.78 32.88 30.75 -15.46 33.16 30.12 -15.12 2 0 9.07 -999 ? CL CL B 203 >ASP^B 16 33.53 24.74 -14.92 33.82 22.97 -16.03 33.68 23.86 -15.48 2 0 10.11 -999 ? CL CL B 203 >LEU.B 17 29.35 26.29 -18.98 28.83 28.43 -19.06 29.09 27.36 -19.02 3 0 9.88 -999 ? CL CL B 203 >ASP.B 18 31.68 21.14 -19.10 32.12 21.73 -21.09 31.90 21.43 -20.09 2 0 13.73 -999 ? CL CL B 203 >ARG.B 19 34.18 19.86 -14.65 35.93 20.77 -12.27 35.06 20.32 -13.46 2 0 10.93 -999 ? CL CL B 203 >ASN.B 20 26.68 23.02 -13.35 25.29 24.43 -12.57 25.99 23.72 -12.96 2 0 4.66 -999 ? CL CL B 203 >GLN^B 21 32.77 24.18 -9.82 34.10 22.62 -9.28 33.43 23.40 -9.55 2 0 7.95 -999 ? CL CL B 203 >PHE^B 22 30.20 29.70 -11.84 28.90 29.99 -14.32 29.55 29.85 -13.08 3 0 5.22 -999 ? CL CL B 203 >LEU^B 23 35.67 27.27 -8.34 37.56 26.37 -7.80 36.61 26.82 -8.07 3 0 9.27 -999 ? CL CL B 203 >ASP^B 24 37.06 32.38 -6.05 35.96 33.77 -7.20 36.51 33.08 -6.62 2 0 11.11 -999 ? CL CL B 203 >ALA^B 25 40.94 29.99 -5.66 41.15 28.56 -6.13 41.04 29.27 -5.90 2 0 14.17 -999 ? CL CL B 203 >SER^B 26 44.33 31.26 -4.59 43.54 33.12 -3.25 43.94 32.19 -3.92 2 0 18.28 -999 ? CL CL B 203 >LEU^B 27 46.82 28.42 -7.51 45.11 27.28 -8.20 45.97 27.85 -7.86 3 0 18.61 -999 ? CL CL B 203 >THR^B 28 50.62 28.88 -5.28 51.38 29.38 -3.32 51.00 29.13 -4.30 2 0 24.75 -999 ? O4 SO4 B 202 >LEU^B 29 52.93 27.27 -9.04 51.13 27.37 -10.24 52.03 27.32 -9.64 3 0 24.61 -999 ? CL CL B 203 >ALA^B 30 56.72 26.39 -6.61 57.09 25.56 -5.39 56.90 25.97 -6.00 2 0 27.08 -999 ? O4 SO4 B 202 >ARG^B 31 59.17 28.21 -12.86 61.91 28.73 -14.07 60.54 28.47 -13.46 2 0 34.85 -999 ? CL CL B 203 >HIS.B 32 63.63 22.26 -8.79 65.59 21.52 -8.60 64.61 21.89 -8.69 3 0 32.94 -999 ? O4 SO4 B 202 >PRO.B 33 66.32 25.76 -9.78 64.61 25.14 -11.10 65.47 25.45 -10.44 3 0 35.47 -999 ? O4 SO4 B 202 >SER.B 34 64.42 22.00 -13.52 63.28 20.51 -12.03 63.85 21.25 -12.78 2 0 32.42 -999 ? O4 SO4 B 202 >GLU.B 35 58.35 23.06 -14.04 56.92 23.13 -12.46 57.63 23.09 -13.25 2 0 28.14 -999 ? O4 SO4 B 202 >THR~B 36 60.36 24.94 -17.76 60.17 23.61 -19.48 60.26 24.27 -18.62 2 0 34.43 -999 ? O4 SO4 B 202 >GLN~B 37 57.18 30.22 -17.87 57.50 32.05 -18.86 57.34 31.13 -18.36 2 0 31.96 -999 ? CL CL B 203 >GLU~B 38 56.16 26.15 -22.68 57.22 25.29 -24.33 56.69 25.72 -23.50 2 0 33.41 -999 ? CL CL B 203 >ARG~B 39 57.17 19.82 -16.25 56.33 16.88 -15.94 56.75 18.35 -16.10 2 0 27.56 -999 ? O4 SO4 B 202 >MET?B 40 54.37 25.01 -14.94 55.19 28.42 -12.63 54.78 26.72 -13.79 2 0 28.00 -999 ? CL CL B 203 >MET?B 41 51.76 26.79 -17.06 51.57 30.02 -16.24 51.67 28.41 -16.65 2 0 25.30 -999 ? CL CL B 203 >LEU~B 42 51.26 22.34 -19.00 50.28 20.96 -20.40 50.77 21.65 -19.70 3 0 26.10 -999 ? CL CL B 203 >ARG~B 43 52.54 21.81 -11.81 54.35 23.52 -10.03 53.45 22.67 -10.92 2 0 25.25 -999 ? O4 SO4 B 202 >LEU~B 44 48.73 27.03 -14.08 47.78 28.68 -13.01 48.26 27.85 -13.55 3 0 21.28 -999 ? CL CL B 203 >LEU~B 45 46.41 24.81 -18.42 45.24 24.84 -20.24 45.82 24.83 -19.33 3 0 21.06 -999 ? CL CL B 203 >ALA~B 46 45.36 21.33 -15.79 46.42 20.27 -15.61 45.89 20.80 -15.70 2 0 21.10 -999 ? CL CL B 203 >TRP~B 47 44.90 22.85 -9.04 41.88 25.32 -8.53 43.39 24.08 -8.79 3 0 16.22 -999 ? CL CL B 203 >LEU~B 48 42.05 25.99 -15.26 42.80 28.02 -14.89 42.42 27.01 -15.07 3 0 16.07 -999 ? CL CL B 203 >LYS~B 49 40.33 21.93 -16.14 38.56 18.89 -19.75 39.45 20.41 -17.95 2 0 17.28 -999 ? CL CL B 203 >TYR~B 50 40.69 17.69 -13.90 40.63 15.92 -16.06 40.66 16.81 -14.98 3 0 17.17 -999 ? O4 SO4 B 202 >ALA.B 51 39.36 22.85 -10.60 38.84 24.20 -11.02 39.10 23.52 -10.81 2 0 11.87 -999 ? CL CL B 203 >ASP.B 52 38.35 20.38 -6.97 37.13 19.67 -5.41 37.74 20.02 -6.19 2 0 10.23 -999 ? O4 SO4 B 202 >GLU.B 53 38.06 24.56 -1.39 36.59 24.51 0.17 37.32 24.53 -0.61 2 0 13.18 -999 ? O4 SO4 B 202 >ARG.B 54 37.77 18.62 -0.73 37.02 15.96 0.60 37.39 17.29 -0.06 2 0 5.08 -999 ? O4 SO4 B 202 >LEU.B 55 42.41 20.13 -7.17 43.34 19.25 -8.99 42.87 19.69 -8.08 3 0 14.27 -999 ? O4 SO4 B 202 >GLN^B 56 45.68 20.37 -2.08 46.43 20.53 -0.09 46.06 20.45 -1.09 2 0 14.86 -999 ? O4 SO4 B 202 >PHE^B 57 49.83 22.54 -7.92 48.54 23.82 -10.03 49.18 23.18 -8.97 3 0 20.79 -999 ? O4 SO4 B 202 >THR.B 58 52.55 18.59 -4.72 52.09 16.59 -4.08 52.32 17.59 -4.40 2 0 18.67 -999 ? O4 SO4 B 202 >GLY.B 60 58.08 14.84 -3.34 58.38 15.54 -3.72 58.23 15.19 -3.53 1 0 23.53 -999 ? O1 SO4 B 202 >LEU.B 61 60.95 17.17 -0.18 60.75 19.34 -0.01 60.85 18.26 -0.09 3 0 26.82 -999 ? O1 SO4 B 202 >CYH.B 62 62.51 13.10 -0.14 59.90 12.19 -0.48 61.20 12.65 -0.31 2 0 24.52 -999 ? O1 SO4 B 202 >ASP.B 65 57.62 9.59 -5.23 56.36 8.07 -4.49 56.99 8.83 -4.86 2 0 21.45 -999 ? O1 SO4 B 202 >GLU.B 66 54.16 12.70 -3.87 54.28 14.29 -2.42 54.22 13.50 -3.15 2 0 19.61 -999 ? O1 SO4 B 202 >PRO.B 67 50.04 12.84 -7.57 52.08 13.01 -8.48 51.06 12.92 -8.02 3 0 18.14 -999 ? O1 SO4 B 202 >GLU.B 68 52.13 16.66 -12.75 54.11 15.89 -12.66 53.12 16.28 -12.70 2 0 23.74 -999 ? O4 SO4 B 202 >ALA^B 69 48.48 17.48 -8.39 47.65 18.57 -9.03 48.07 18.02 -8.71 2 0 17.45 -999 ? O4 SO4 B 202 >TRP^B 70 47.70 15.42 -3.96 49.83 12.32 -2.76 48.77 13.87 -3.36 3 0 14.54 -999 ? O1 SO4 B 202 >LEU^B 71 41.42 15.71 -5.96 39.29 16.12 -5.49 40.35 15.92 -5.72 3 0 9.34 -999 ? O4 SO4 B 202 >ARG^B 72 45.42 12.48 -0.13 47.39 14.66 0.83 46.40 13.57 0.35 2 0 12.97 -999 ? O1 SO4 B 202 >ASN.B 73 37.83 10.96 -1.17 38.79 9.10 -0.83 38.31 10.03 -1.00 2 0 -3.57 -999 ? O1 SO4 B 202s >ASP.B 74 35.83 12.25 3.35 35.06 14.20 3.07 35.44 13.23 3.21 2 0 -3.98 -999 ? O4 SO4 B 202s >HIS.B 75 36.52 7.25 3.52 34.54 7.26 4.22 35.53 7.25 3.87 3 0 -3.77 -999 ? O1 SO4 B 202s >LEU.B 76 42.97 9.38 3.67 43.15 10.59 5.50 43.06 9.99 4.59 3 0 8.45 -999 ? O1 SO4 B 202 >GLY.B 77 42.06 8.00 -0.91 41.94 8.83 -0.82 42.00 8.41 -0.86 1 0 6.81 -999 ? O1 SO4 B 202 >ILE^B 78 44.40 9.41 -4.88 45.75 9.70 -5.11 45.07 9.56 -5.00 3 0 11.08 -999 ? O1 SO4 B 202 >ASP^B 79 39.00 11.56 -6.02 37.46 10.80 -4.75 38.23 11.18 -5.39 2 0 5.64 -999 ? O2 SO4 B 202 >LEU^B 80 41.53 13.61 -9.41 41.52 14.43 -11.47 41.52 14.02 -10.44 3 0 12.92 -999 ? O4 SO4 B 202 >TRP^B 81 48.58 10.75 -11.23 50.31 8.75 -8.31 49.44 9.75 -9.77 3 0 17.38 -999 ? O1 SO4 B 202 >ILE^B 82 46.80 16.07 -12.36 46.05 17.26 -12.83 46.43 16.67 -12.60 3 0 18.15 -999 ? O4 SO4 B 202 >GLU^B 83 51.81 11.56 -14.99 53.08 11.18 -13.32 52.44 11.37 -14.15 2 0 22.50 -999 ? O1 SO4 B 202 >LEU^B 84 52.74 16.97 -16.53 51.53 18.76 -16.23 52.14 17.87 -16.38 3 0 24.93 -999 ? O4 SO4 B 202 >GLY.B 85 54.76 14.35 -19.53 54.03 13.99 -19.56 54.40 14.17 -19.55 1 0 28.32 -999 ? O4 SO4 B 202 >LEU.B 86 56.17 11.24 -22.60 55.69 12.72 -24.15 55.93 11.98 -23.37 3 0 31.64 -999 ? O1 SO4 B 202 >PRO.B 87 53.27 8.93 -18.19 55.35 8.87 -19.05 54.31 8.90 -18.62 3 0 26.92 -999 ? O1 SO4 B 202 >ASP~B 88 57.84 4.08 -18.92 58.47 4.21 -16.88 58.15 4.14 -17.90 2 0 29.32 -999 ? O1 SO4 B 202 >GLU~B 89 54.09 -0.06 -20.39 55.59 -1.00 -21.64 54.84 -0.53 -21.01 2 0 31.72 -999 ? O1 SO4 B 202 >ARG~B 90 58.35 -1.07 -14.14 58.36 -4.09 -13.55 58.36 -2.58 -13.84 2 0 30.02 -999 ? O1 SO4 B 202 >ARG~B 91 55.35 7.76 -12.69 54.71 9.63 -10.34 55.03 8.70 -11.51 2 0 22.09 -999 ? O1 SO4 B 202 >ILE~B 92 50.98 4.74 -17.10 50.58 5.08 -18.39 50.78 4.91 -17.75 3 0 24.31 -999 ? O1 SO4 B 202 >LYS~B 93 50.42 1.71 -13.85 51.13 -4.42 -12.40 50.78 -1.36 -13.12 2 0 24.54 -999 ? O1 SO4 B 202 >LYS~B 94 51.38 3.18 -10.50 55.68 5.47 -6.55 53.53 4.33 -8.53 2 0 21.71 -999 ? O1 SO4 B 202 >ALA~B 95 49.10 6.20 -11.06 49.30 7.28 -12.12 49.20 6.74 -11.59 2 0 18.89 -999 ? O1 SO4 B 202 >CYH~B 96 46.07 4.30 -12.39 46.23 4.84 -15.13 46.15 4.57 -13.76 2 0 19.61 -999 ? O1 SO4 B 202 >THR~B 97 46.19 1.62 -9.66 47.84 0.24 -10.02 47.02 0.93 -9.84 2 0 18.65 -999 ? O1 SO4 B 202 >GLN~B 98 48.85 3.93 -5.97 50.52 5.01 -5.20 49.68 4.47 -5.58 2 0 16.63 -999 ? O1 SO4 B 202 >ALA^B 99 43.79 6.64 -8.02 44.39 7.81 -8.78 44.09 7.23 -8.40 2 0 13.03 -999 ? O1 SO4 B 202 >ALA^B 100 40.06 6.50 -8.88 38.93 7.23 -8.18 39.50 6.86 -8.53 2 0 9.34 -999 ? O2 SO4 B 202 >GLU^B 101 39.44 10.40 -13.31 37.47 11.26 -13.58 38.45 10.83 -13.45 2 0 13.49 -999 ? O2 SO4 B 202 >VAL^B 102 43.98 9.67 -13.71 45.89 8.55 -13.59 44.94 9.11 -13.65 3 0 17.10 -999 ? O2 SO4 B 202 >ALA^B 103 44.40 12.71 -15.97 43.67 13.98 -15.63 44.04 13.34 -15.80 2 0 18.39 -999 ? O4 SO4 B 202 >LEU^B 104 48.17 11.47 -18.56 50.16 11.02 -19.41 49.16 11.24 -18.98 3 0 23.96 -999 ? O2 SO4 B 202 >PHE^B 105 47.21 17.58 -18.67 44.58 18.10 -17.81 45.90 17.84 -18.24 3 0 22.46 -999 ? CL CL B 203 >THR^B 106 51.12 15.13 -22.70 50.21 13.51 -23.79 50.67 14.32 -23.24 2 0 28.62 -999 ? O2 SO4 B 202 >TYR.B 107 54.19 18.98 -22.56 56.19 18.89 -20.60 55.19 18.94 -21.58 3 0 30.85 -999 ? O4 SO4 B 202 >ASN~B 108 57.24 17.95 -26.18 59.03 17.74 -27.34 58.13 17.84 -26.76 2 0 37.31 -999 ? O4 SO4 B 202 >SER~B 109 55.00 17.36 -30.57 53.91 19.30 -31.57 54.46 18.33 -31.07 2 0 35.44 -999 ? CL CL B 203 >ARG~B 110 60.95 18.14 -32.42 62.40 18.76 -35.07 61.67 18.45 -33.75 2 0 44.21 -999 ? CL CL B 203 >ALA~B 111 58.44 13.32 -28.53 59.07 13.74 -27.20 58.76 13.53 -27.87 2 0 36.75 -999 ? O1 SO4 B 202 >ALA~B 112 54.69 12.77 -27.96 53.71 13.86 -27.54 54.20 13.32 -27.75 2 0 33.71 -999 ? O2 SO4 B 202 >GLN~B 113 53.47 13.44 -32.96 51.37 13.63 -32.59 52.42 13.53 -32.77 2 0 35.97 -999 ? CL CL B 203 >ILE~B 114 58.01 9.00 -30.76 59.34 9.21 -31.04 58.67 9.10 -30.90 3 0 39.13 -999 ? O2 SO4 B 202 >TRP~B 115 55.54 8.04 -24.08 51.69 8.57 -23.51 53.61 8.31 -23.79 3 0 30.44 -999 ? O1 SO4 B 202 >TRP~B 116 48.41 8.58 -29.86 46.96 7.30 -26.44 47.69 7.94 -28.15 3 0 30.79 -999 ? O2 SO4 B 202 >ASN~B 119 52.38 4.31 -25.10 54.19 3.61 -24.21 53.28 3.96 -24.66 2 0 31.61 -999 ? O1 SO4 B 202 >SER~B 121 47.50 0.18 -27.26 49.44 -0.91 -28.24 48.47 -0.36 -27.75 2 0 33.32 -999 ? O2 SO4 B 202 >LYS~B 122 48.89 -0.01 -23.68 54.40 -1.08 -26.39 51.65 -0.54 -25.03 2 0 34.58 -999 ? O2 SO4 B 202 >CYH~B 123 47.23 3.07 -22.15 49.04 5.20 -22.47 48.14 4.13 -22.31 2 0 26.91 -999 ? O2 SO4 B 202 >VAL~B 124 43.89 1.74 -23.50 43.09 0.63 -25.27 43.49 1.19 -24.38 3 0 26.88 -999 ? O2 SO4 B 202 >GLN.B 125 45.85 -2.73 -22.14 44.21 -3.87 -22.94 45.03 -3.30 -22.54 2 0 27.93 -999 ? O2 SO4 B 202 >PHE.B 126 46.15 1.60 -17.22 48.54 0.22 -16.67 47.34 0.91 -16.95 3 0 22.81 -999 ? O1 SO4 B 202 >ALA.B 127 40.03 1.96 -17.76 39.06 0.86 -17.36 39.55 1.41 -17.56 2 0 19.46 -999 ? O2 SO4 B 202 >ASN.B 128 40.54 4.79 -14.04 42.49 4.20 -13.37 41.52 4.50 -13.71 2 0 16.24 -999 ? O2 SO4 B 202 >LEU^B 129 44.15 6.14 -18.25 46.12 6.95 -18.62 45.13 6.55 -18.44 3 0 21.25 -999 ? O2 SO4 B 202 >SER^B 130 42.41 10.17 -19.59 40.20 10.78 -18.92 41.31 10.48 -19.25 2 0 19.34 -999 ? O2 SO4 B 202 >VAL^B 131 45.10 11.48 -21.90 46.67 10.17 -22.71 45.88 10.83 -22.30 3 0 24.79 -999 ? O2 SO4 B 202 >TRP^B 132 43.22 15.26 -20.02 39.85 15.72 -22.02 41.53 15.49 -21.02 3 0 21.63 -999 ? CL CL B 203 >TYR^B 133 48.83 16.45 -27.74 50.79 17.58 -29.40 49.81 17.02 -28.57 3 0 31.17 -999 ? CL CL B 203 >LEU.B 134 48.44 21.19 -24.90 47.63 23.22 -24.70 48.03 22.21 -24.80 3 0 26.22 -999 ? CL CL B 203 >ASP~B 135 49.61 21.30 -30.64 48.45 23.04 -30.81 49.03 22.17 -30.72 2 0 30.33 -999 ? CL CL B 203 >ASP~B 136 54.69 22.94 -30.23 55.58 21.02 -29.87 55.14 21.98 -30.05 2 0 35.38 -999 ? CL CL B 203 >GLU~B 137 51.72 26.55 -33.23 50.47 26.22 -34.95 51.09 26.39 -34.09 2 0 34.50 -999 ? CL CL B 203 >GLN~B 138 46.91 25.45 -29.10 45.06 24.53 -28.64 45.98 24.99 -28.87 2 0 26.29 -999 ? CL CL B 203 >LEU~B 139 52.36 24.38 -25.29 53.36 23.29 -23.69 52.86 23.84 -24.49 3 0 29.79 -999 ? CL CL B 203 >ALA~B 140 53.66 28.57 -26.05 54.42 28.77 -27.34 54.04 28.67 -26.69 2 0 32.53 -999 ? CL CL B 203 >LYS~B 141 50.65 30.91 -26.07 50.03 31.36 -31.64 50.34 31.13 -28.86 2 0 32.09 -999 ? CL CL B 203 >VAL~B 142 49.47 29.48 -22.72 48.30 27.79 -21.98 48.88 28.64 -22.35 3 0 25.17 -999 ? CL CL B 203 >SER~B 143 53.03 29.94 -21.42 55.42 29.55 -21.35 54.22 29.74 -21.38 2 0 30.59 -999 ? CL CL B 203 >ALA~B 144 52.84 33.66 -22.26 52.38 34.23 -23.60 52.61 33.94 -22.93 2 0 29.67 -999 ? CL CL B 203 >PHE.B 145 48.06 33.81 -20.24 46.19 34.35 -22.28 47.12 34.08 -21.26 3 0 24.12 -999 ? CL CL B 203 >ALA.B 146 53.17 33.58 -16.83 54.37 32.69 -17.09 53.77 33.14 -16.96 2 0 28.63 -999 ? CL CL B 203 >ASP.B 147 52.99 37.46 -14.27 53.96 39.20 -13.53 53.47 38.33 -13.90 2 0 29.53 -999 ? CL CL B 203 >ARG.B 148 58.77 36.06 -9.99 59.77 35.32 -7.22 59.27 35.69 -8.60 2 0 33.47 -999 ? CL CL B 203 >THR^B 149 51.72 37.30 -9.59 51.54 39.31 -8.76 51.63 38.30 -9.17 2 0 27.09 -999 ? CL CL B 203 >MET?B 150 48.75 36.36 -11.83 50.43 32.97 -13.87 49.59 34.67 -12.85 2 0 24.22 -999 ? CL CL B 203 >THR^B 151 45.05 37.16 -12.09 44.11 38.87 -11.18 44.58 38.01 -11.63 2 0 20.59 -999 ? CL CL B 203 >LEU^B 152 43.98 33.40 -14.53 45.97 33.15 -15.40 44.97 33.28 -14.97 3 0 19.49 -999 ? CL CL B 203 >GLN^B 153 37.64 35.00 -16.91 36.16 34.05 -15.72 36.90 34.53 -16.31 2 0 12.96 -999 ? CL CL B 203 >ALA^B 154 38.72 30.85 -17.27 39.54 29.64 -16.86 39.13 30.24 -17.07 2 0 14.54 -999 ? CL CL B 203 >THR^B 155 35.45 29.84 -18.92 33.82 31.13 -19.55 34.64 30.48 -19.24 2 0 12.79 -999 ? CL CL B 203 >ILE^B 156 35.42 25.12 -18.89 36.34 24.16 -18.43 35.88 24.64 -18.66 3 0 12.83 -999 ? CL CL B 203 >GLN^B 157 30.01 25.63 -23.33 28.89 27.05 -24.42 29.45 26.34 -23.87 2 0 15.20 -999 ? CL CL B 203 >ASP.B 158 32.21 22.60 -26.09 30.17 22.42 -26.60 31.19 22.51 -26.34 2 0 18.10 -999 ? CL CL B 203 >GLY.B 159 36.00 21.20 -23.35 35.77 21.93 -23.63 35.88 21.56 -23.49 1 0 17.44 -999 ? CL CL B 203 >VAL^B 160 37.20 24.55 -24.71 36.83 25.47 -26.65 37.01 25.01 -25.68 3 0 19.09 -999 ? CL CL B 203 >ILE^B 161 40.08 26.31 -21.36 40.74 25.70 -20.30 40.41 26.00 -20.83 3 0 17.40 -999 ? CL CL B 203 >TRP^B 162 37.55 32.11 -25.58 34.94 29.29 -26.45 36.24 30.70 -26.02 3 0 19.28 -999 ? CL CL B 203 >LEU^B 163 42.90 31.09 -20.75 44.50 30.85 -19.27 43.70 30.97 -20.01 3 0 19.89 -999 ? CL CL B 203 >SER^B 164 42.10 35.61 -19.97 39.83 36.46 -19.54 40.96 36.03 -19.75 2 0 18.68 -999 ? CL CL B 203 >ASP.B 165 45.25 37.97 -17.38 46.58 38.45 -18.99 45.91 38.21 -18.18 2 0 24.35 -999 ? CL CL B 203 >ASP.B 166 44.37 42.96 -16.74 46.40 42.79 -16.09 45.38 42.88 -16.42 2 0 24.89 -999 ? O2 SO4 A 201 >LYS.B 167 46.06 42.14 -21.13 50.44 45.35 -19.26 48.25 43.75 -20.20 2 0 28.27 -999 ? O2 SO4 A 201 >ASN.B 168 46.24 38.33 -23.56 47.43 39.28 -25.06 46.84 38.80 -24.31 2 0 28.30 -999 ? CL CL B 203 >ASN^B 169 41.06 37.34 -24.45 39.62 36.12 -25.46 40.34 36.73 -24.96 2 0 22.23 -999 ? CL CL B 203 >LEU^B 170 44.49 32.76 -25.09 45.88 31.26 -25.95 45.19 32.01 -25.52 3 0 24.58 -999 ? CL CL B 203 >GLU^B 171 39.63 28.73 -28.22 38.55 28.71 -30.01 39.09 28.72 -29.12 2 0 23.59 -999 ? CL CL B 203 >VAL^B 172 42.60 26.74 -25.56 44.07 26.79 -23.94 43.33 26.76 -24.75 3 0 22.18 -999 ? CL CL B 203 >ASN^B 173 41.40 23.51 -28.67 39.71 24.75 -29.04 40.55 24.13 -28.85 2 0 23.36 -999 ? CL CL B 203 >LEU.B 174 42.94 19.93 -24.01 44.00 20.58 -22.24 43.47 20.25 -23.12 3 0 22.22 -999 ? CL CL B 203 >THR^B 175 42.99 17.23 -27.67 43.89 17.01 -29.61 43.44 17.12 -28.64 2 0 27.98 -999 ? CL CL B 203 >ALA^B 176 41.44 14.12 -26.11 39.95 13.99 -25.85 40.70 14.05 -25.98 2 0 24.48 -999 ? CL CL B 203 >TRP^B 177 45.60 12.61 -28.85 49.46 12.52 -28.08 47.53 12.56 -28.47 3 0 31.12 -999 ? O2 SO4 B 202 >GLN^B 178 42.37 6.81 -23.25 43.70 5.20 -22.89 43.04 6.01 -23.07 2 0 24.66 -999 ? O2 SO4 B 202 >GLN.B 179 38.30 11.37 -22.91 36.75 12.80 -23.10 37.52 12.09 -23.00 2 0 21.86 -999 ? CL CL B 203 >PRO.B 180 37.50 8.10 -18.33 37.92 6.87 -20.17 37.71 7.48 -19.25 3 0 19.03 -999 ? O2 SO4 B 202