REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 11-AUG-09 3IMO COMPND INTEGRON CASSETTE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O139; SOURCE 3 ORGANISM_TAXID: 45888; SOURCE 4 STRAIN: ARG3 O139; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-15B AUTHOR C.N.DESHPANDE,V.SURESHAN,S.J.HARROP,Y.BOUCHER,H.W.STOKES,P.M.G.CURMI, AUTHOR 2 B.C.MABBUTT HET ACT A 114 4 HET ACT B 114 4 SITE 1 AC1 5 TYR A 14 ARG A 21 ASN A 60 PHE A 73 SITE 1 AC2 5 TYR B 14 ARG B 21 ASN B 60 PHE B 73 >HIS.A 0 21.74 -22.71 13.29 23.42 -21.58 13.83 22.58 -22.14 13.56 3 0 14.47 -999 ? OXT ACT A 114 >MET^A 1 20.04 -22.79 17.62 23.74 -20.94 17.94 21.89 -21.86 17.78 2 0 11.94 -999 ? OXT ACT A 114 >ALA^A 2 17.31 -23.18 20.22 16.33 -24.35 19.98 16.82 -23.76 20.10 2 0 12.47 -999 ? OXT ACT A 114 >LEU^A 3 18.08 -20.69 24.25 18.61 -20.03 26.24 18.35 -20.36 25.25 3 0 8.79 -999 ? OXT ACT A 114 >THR^A 4 14.90 -23.55 26.11 13.85 -25.42 25.87 14.38 -24.48 25.99 2 0 14.08 -999 ? OXT ACT A 114 >VAL.A 5 14.23 -21.45 29.19 13.97 -19.29 29.31 14.10 -20.37 29.25 3 0 11.09 -999 ? OXT ACT A 114 >LYS.A 6 13.73 -24.49 31.43 15.54 -30.10 29.06 14.64 -27.29 30.24 2 0 17.02 -999 ? CH3 ACT B 114 >ASP~A 7 15.10 -23.85 35.62 17.13 -23.74 35.03 16.12 -23.79 35.33 2 0 17.13 -999 ? OXT ACT A 114 >VAL~A 8 14.73 -19.66 36.68 13.70 -18.81 38.40 14.22 -19.24 37.54 3 0 16.94 -999 ? OXT ACT A 114 >ASN~A 9 19.41 -20.99 36.76 21.48 -20.70 36.35 20.44 -20.85 36.56 2 0 16.94 -999 ? OXT ACT A 114 >ILE~A 10 17.88 -21.00 31.77 19.08 -21.38 31.20 18.48 -21.19 31.48 3 0 12.89 -999 ? OXT ACT A 114 >LEU~A 11 14.43 -17.25 33.46 12.75 -15.85 33.26 13.59 -16.55 33.36 3 0 12.28 -999 ? OXT ACT A 114 >SER~A 12 17.93 -14.80 34.74 17.31 -14.97 37.11 17.62 -14.88 35.92 2 0 14.96 -999 ? OXT ACT A 114 >GLN~A 13 22.36 -17.30 33.44 23.12 -19.27 33.18 22.74 -18.29 33.31 2 0 14.27 -999 ? OXT ACT A 114 >TYR~A 14 16.96 -14.86 27.73 15.90 -13.58 25.49 16.43 -14.22 26.61 3 0 -4.71 -999 ? OXT ACT A 114s >ILE~A 15 16.55 -11.33 32.10 15.31 -10.96 32.77 15.93 -11.14 32.43 3 0 10.12 -999 ? OXT ACT A 114 >SER~A 16 20.92 -10.44 31.90 21.36 -11.34 34.10 21.14 -10.89 33.00 2 0 12.48 -999 ? OXT ACT A 114 >GLY~A 17 22.06 -11.17 28.35 21.43 -10.68 28.61 21.75 -10.92 28.48 1 0 7.84 -999 ? OXT ACT A 114 >VAL~A 18 19.25 -9.04 26.93 17.13 -9.25 26.50 18.19 -9.15 26.72 3 0 5.36 -999 ? OXT ACT A 114 >MET~A 19 19.98 -6.14 29.28 17.26 -5.01 30.60 18.62 -5.57 29.94 2 0 10.85 -999 ? OXT ACT A 114 >ALA~A 20 23.71 -6.35 28.52 24.60 -7.58 28.75 24.16 -6.96 28.63 2 0 10.87 -999 ? OXT ACT A 114 >ARG~A 21 22.54 -9.57 22.86 19.64 -10.62 22.77 21.09 -10.10 22.82 2 0 -3.04 -999 ? OXT ACT A 114s >ALA~A 22 20.56 -3.40 25.21 19.24 -3.47 25.98 19.90 -3.43 25.60 2 0 9.05 -999 ? O ACT A 114 >ASP~A 23 23.59 -1.80 28.66 24.88 -0.33 29.47 24.24 -1.07 29.07 2 0 15.56 -999 ? O ACT A 114 >HIS~A 24 27.49 -3.08 23.55 28.99 -2.95 22.10 28.24 -3.01 22.82 3 0 13.77 -999 ? O ACT A 114 >HIS~A 25 24.51 -3.22 20.55 24.39 -5.31 20.70 24.45 -4.27 20.62 3 0 9.86 -999 ? O ACT A 114 >ALA~A 26 20.11 -1.03 21.89 19.47 -2.40 21.75 19.79 -1.72 21.82 2 0 8.64 -999 ? O ACT A 114 >GLY.A 27 19.58 1.73 24.43 19.06 1.50 23.85 19.32 1.62 24.14 1 0 13.11 -999 ? O ACT A 114 >ASN.A 28 15.85 2.85 21.57 14.09 4.01 21.27 14.97 3.43 21.42 2 0 14.91 -999 ? O ACT A 114 >VAL~A 29 14.56 -0.63 24.48 14.70 -1.95 22.71 14.63 -1.29 23.59 3 0 9.97 -999 ? O ACT A 114 >GLU~A 30 18.55 -0.85 29.27 20.19 0.34 29.86 19.37 -0.25 29.56 2 0 14.51 -999 ? O ACT A 114 >GLU~A 31 14.86 2.41 30.13 14.48 4.48 30.13 14.67 3.45 30.13 2 0 17.85 -999 ? O ACT A 114 >ILE~A 32 10.27 -1.09 26.89 9.46 -1.11 26.77 9.86 -1.10 26.83 3 0 13.14 -999 ? CH3 ACT A 114 >ALA~A 33 12.76 -4.86 28.08 14.23 -5.11 27.74 13.50 -4.99 27.91 2 0 9.15 -999 ? O ACT A 114 >LEU~A 34 12.85 -4.29 32.97 14.78 -4.52 33.94 13.82 -4.40 33.45 3 0 13.85 -999 ? OXT ACT A 114 >ALA~A 35 8.60 -4.59 31.72 7.93 -3.29 31.32 8.26 -3.94 31.52 2 0 14.94 -999 ? CH3 ACT A 114 >LEU~A 36 8.95 -6.88 27.46 8.02 -6.05 25.72 8.49 -6.47 26.59 3 0 9.94 -999 ? CH3 ACT A 114 >ALA~A 37 10.12 -9.61 30.82 11.48 -9.47 31.47 10.80 -9.54 31.14 2 0 10.94 -999 ? OXT ACT A 114 >GLY~A 38 7.59 -9.35 33.63 7.44 -9.38 32.81 7.52 -9.36 33.22 1 0 14.57 -999 ? CH3 ACT A 114 >ALA~A 39 4.62 -9.20 31.24 4.38 -8.09 30.22 4.50 -8.64 30.73 2 0 14.32 -999 ? CH3 ACT A 114 >ILE~A 40 6.97 -12.49 28.48 7.69 -12.70 27.30 7.33 -12.60 27.89 3 0 10.07 -999 ? CH3 ACT A 114 >LEU~A 41 7.28 -14.07 33.56 9.32 -14.72 33.42 8.30 -14.40 33.49 3 0 14.09 -999 ? CH3 ACT A 114 >TRP~A 42 0.25 -11.86 35.02 -1.15 -8.57 33.36 -0.45 -10.22 34.19 3 0 20.12 -999 ? CH3 ACT A 114 >ARG~A 43 -1.48 -12.12 31.40 -3.67 -13.40 29.65 -2.57 -12.76 30.53 2 0 20.43 -999 ? CH3 ACT A 114 >LYS~A 44 2.65 -17.32 29.64 5.92 -20.85 31.00 4.28 -19.09 30.32 2 0 15.97 -999 ? CH3 ACT A 114 >ASP.A 45 0.43 -21.37 28.14 -1.34 -20.41 27.45 -0.46 -20.89 27.79 2 0 19.35 -999 ? CH3 ACT A 114 >ASP.A 46 2.39 -25.05 31.26 1.01 -24.91 32.81 1.70 -24.98 32.03 2 0 22.25 -999 ? CH3 ACT A 114 >THR.A 47 5.09 -24.30 27.71 4.93 -24.46 25.55 5.01 -24.38 26.63 2 0 16.60 -999 ? CH3 ACT A 114 >ASN.A 48 9.92 -24.02 28.21 9.86 -25.42 29.79 9.89 -24.72 29.00 2 0 16.75 -999 ? CH3 ACT A 114 >ILE.A 49 10.34 -18.67 27.26 10.31 -17.35 27.73 10.33 -18.01 27.50 3 0 9.84 -999 ? CH3 ACT A 114 >LYS^A 50 12.24 -20.69 23.62 11.51 -26.41 21.19 11.87 -23.55 22.40 2 0 14.90 -999 ? CH3 ACT A 114 >VAL^A 51 14.72 -18.37 21.93 15.62 -16.68 22.99 15.17 -17.52 22.46 3 0 5.70 -999 ? OXT ACT A 114 >MET^A 52 15.59 -19.37 18.36 14.01 -22.19 18.47 14.80 -20.78 18.41 2 0 10.71 -999 ? CH3 ACT A 114 >ALA^A 53 18.57 -17.97 16.51 19.86 -17.71 17.26 19.21 -17.84 16.89 2 0 8.10 -999 ? OXT ACT A 114 >HIS.A 54 17.61 -19.80 10.75 17.99 -20.73 8.91 17.80 -20.26 9.83 3 0 14.49 -999 ? CH3 ACT A 114 >GLY.A 55 21.89 -16.89 12.11 21.93 -17.35 12.85 21.91 -17.12 12.48 1 0 11.92 -999 ? O ACT A 114 >ALA.A 56 23.75 -17.34 15.38 25.16 -16.98 14.95 24.45 -17.16 15.17 2 0 12.01 -999 ? O ACT A 114 >ASP.A 57 24.82 -15.23 19.64 25.57 -17.07 20.36 25.19 -16.15 20.00 2 0 10.08 -999 ? OXT ACT A 114 >THR.A 58 22.65 -12.30 16.68 24.06 -11.06 15.64 23.35 -11.68 16.16 2 0 8.91 -999 ? O ACT A 114 >LYS.A 59 19.31 -12.97 14.91 20.84 -12.24 8.70 20.07 -12.60 11.80 2 0 12.96 -999 ? O ACT A 114 >ASN^A 60 17.63 -13.53 19.37 19.39 -14.41 20.19 18.51 -13.97 19.78 2 0 -3.97 -999 ? OXT ACT A 114s >VAL^A 61 13.52 -14.56 18.17 12.25 -14.60 16.41 12.89 -14.58 17.29 3 0 5.23 -999 ? CH3 ACT A 114 >LEU^A 62 11.92 -14.29 22.71 11.01 -14.44 24.65 11.46 -14.37 23.68 3 0 4.86 -999 ? CH3 ACT A 114 >TRP^A 63 10.37 -18.47 18.54 7.32 -17.70 16.19 8.84 -18.08 17.36 3 0 9.51 -999 ? CH3 ACT A 114 >VAL^A 64 6.09 -17.67 24.07 5.46 -16.11 25.46 5.77 -16.89 24.76 3 0 10.97 -999 ? CH3 ACT A 114 >THR^A 65 2.61 -19.23 24.11 2.03 -21.19 23.42 2.32 -20.21 23.76 2 0 16.02 -999 ? CH3 ACT A 114 >ILE^A 66 -0.05 -15.76 25.84 0.34 -14.58 26.41 0.15 -15.17 26.12 3 0 15.87 -999 ? CH3 ACT A 114 >ASN.A 67 -4.67 -17.32 25.58 -6.19 -17.11 27.03 -5.43 -17.21 26.31 2 0 22.48 -999 ? CH3 ACT A 114 >GLY.A 68 -2.87 -21.21 23.22 -2.63 -20.44 23.12 -2.75 -20.82 23.17 1 0 20.16 -999 ? CH3 ACT A 114 >GLU^A 69 -3.66 -17.43 20.16 -3.90 -18.09 18.16 -3.78 -17.76 19.16 2 0 20.05 -999 ? CH3 ACT A 114 >ARG^A 70 3.75 -21.42 18.18 6.09 -22.19 19.99 4.92 -21.80 19.08 2 0 13.61 -999 ? CH3 ACT A 114 >TYR^A 71 1.92 -13.82 21.27 -0.85 -13.59 21.37 0.53 -13.71 21.32 3 0 14.49 -999 ? CH3 ACT A 114 >ALA^A 72 7.30 -13.91 18.64 7.54 -14.24 17.14 7.42 -14.08 17.89 2 0 8.78 -999 ? CH3 ACT A 114 >PHE^A 73 8.24 -10.77 22.16 5.74 -10.59 23.38 6.99 -10.68 22.77 3 0 -8.15 -999 ? CH3 ACT A 114s >SER^A 74 12.54 -9.76 18.16 11.66 -9.76 15.90 12.10 -9.76 17.03 2 0 6.65 -999 ? CH3 ACT A 114 >TYR^A 75 16.37 -4.95 18.74 17.41 -2.38 18.65 16.89 -3.67 18.69 3 0 7.31 -999 ? O ACT A 114 >ASN^A 76 13.27 -3.90 14.20 13.46 -3.09 12.23 13.37 -3.49 13.22 2 0 12.02 -999 ? O ACT A 114 >HIS.A 77 19.50 -3.80 13.26 19.72 -4.70 11.38 19.61 -4.25 12.32 3 0 11.05 -999 ? O ACT A 114 >SER.A 78 16.76 -0.05 12.18 16.35 0.79 9.96 16.56 0.37 11.07 2 0 15.85 -999 ? O ACT A 114 >SER.A 79 13.54 1.10 13.84 12.23 -0.82 14.37 12.89 0.14 14.11 2 0 12.70 -999 ? O ACT A 114 >GLU.A 80 17.11 1.94 17.09 17.95 3.72 17.83 17.53 2.83 17.46 2 0 14.72 -999 ? O ACT A 114 >LYS^A 81 11.98 -1.38 18.45 10.46 3.31 17.03 11.22 0.96 17.74 2 0 15.85 -999 ? O ACT A 114 >ILE^A 82 10.98 -5.13 21.33 11.47 -5.85 22.51 11.22 -5.49 21.92 3 0 7.42 -999 ? CH3 ACT A 114 >GLU^A 83 9.56 -5.34 15.25 9.89 -5.65 13.19 9.72 -5.49 14.22 2 0 11.40 -999 ? CH3 ACT A 114 >MET^A 84 5.78 -8.51 18.61 3.03 -8.41 21.70 4.41 -8.46 20.16 2 0 12.39 -999 ? CH3 ACT A 114 >ARG^A 85 6.41 -11.06 13.01 8.19 -8.64 12.56 7.30 -9.85 12.79 2 0 11.49 -999 ? CH3 ACT A 114 >LYS^A 86 1.32 -13.45 16.57 -4.89 -13.66 17.94 -1.79 -13.55 17.26 2 0 20.16 -999 ? CH3 ACT A 114 >GLY.A 87 1.13 -16.85 14.91 1.79 -16.35 14.92 1.46 -16.60 14.92 1 0 15.98 -999 ? CH3 ACT A 114 >ASN.A 88 2.59 -16.21 10.35 1.59 -17.77 9.31 2.09 -16.99 9.83 2 0 18.86 -999 ? CH3 ACT A 114 >ILE.A 89 7.88 -15.70 12.67 8.51 -15.24 12.88 8.19 -15.47 12.77 3 0 11.42 -999 ? CH3 ACT A 114 >GLN.A 90 7.74 -15.34 7.58 8.22 -16.31 5.75 7.98 -15.83 6.67 2 0 17.49 -999 ? CH3 ACT A 114 >GLY.A 91 3.06 -11.72 9.53 3.85 -11.49 9.73 3.46 -11.60 9.63 1 0 16.70 -999 ? CH3 ACT A 114 >ASN.A 92 1.88 -7.00 9.79 1.71 -6.70 7.70 1.79 -6.85 8.74 2 0 19.65 -999 ? CH3 ACT A 114 >THR.A 93 3.79 -6.88 13.74 5.23 -5.27 13.61 4.51 -6.08 13.67 2 0 14.02 -999 ? CH3 ACT A 114 >ILE.A 94 0.09 -7.55 16.79 -0.10 -8.90 17.24 0.00 -8.23 17.01 3 0 15.94 -999 ? CH3 ACT A 114 >HIS^A 95 1.11 -4.63 20.22 -0.94 -4.73 20.62 0.08 -4.68 20.42 3 0 16.52 -999 ? CH3 ACT A 114 >GLU^A 96 6.14 -2.41 15.90 6.86 -1.62 14.05 6.50 -2.01 14.98 2 0 14.93 -999 ? CH3 ACT A 114 >PHE^A 97 6.40 -3.42 23.03 3.97 -4.77 23.31 5.18 -4.09 23.17 3 0 12.61 -999 ? CH3 ACT A 114 >ASP.A 98 11.05 1.71 21.95 9.93 3.46 21.52 10.49 2.59 21.74 2 0 15.74 -999 ? O ACT A 114 >ASN.A 99 12.61 3.64 26.35 14.25 2.32 26.66 13.43 2.98 26.51 2 0 14.40 -999 ? O ACT A 114 >SER.A 100 8.51 5.44 25.18 8.21 5.79 22.79 8.36 5.62 23.99 2 0 18.67 -999 ? O ACT A 114 >THR.A 101 5.74 2.79 25.21 5.50 0.75 24.47 5.62 1.77 24.84 2 0 16.08 -999 ? CH3 ACT A 114 >PRO~A 102 2.23 5.16 26.41 3.68 3.76 27.38 2.96 4.46 26.90 3 0 21.02 -999 ? CH3 ACT A 114 >LEU~A 103 4.09 1.21 32.11 6.12 0.60 32.45 5.11 0.91 32.28 3 0 19.51 -999 ? CH3 ACT A 114 >SER~A 104 -0.30 1.38 31.09 -1.02 3.48 30.14 -0.66 2.43 30.62 2 0 23.84 -999 ? CH3 ACT A 114 >LYS~A 105 -0.61 0.42 27.43 -3.47 0.91 22.62 -2.04 0.66 25.03 2 0 22.44 -999 ? CH3 ACT A 114 >LEU~A 106 3.24 -2.36 28.33 4.68 -3.83 28.97 3.96 -3.09 28.65 3 0 15.86 -999 ? CH3 ACT A 114 >VAL~A 107 -0.30 -3.74 30.79 -0.47 -3.37 32.91 -0.39 -3.56 31.85 3 0 20.37 -999 ? CH3 ACT A 114 >GLU~A 108 -5.26 -2.20 27.33 -5.95 -0.38 26.48 -5.61 -1.29 26.90 2 0 24.39 -999 ? CH3 ACT A 114 >ILE~A 109 -0.81 -4.99 25.01 -0.07 -4.63 23.87 -0.44 -4.81 24.44 3 0 17.20 -999 ? CH3 ACT A 114 >PHE~A 110 1.65 -8.42 27.89 3.90 -8.74 26.24 2.77 -8.58 27.06 3 0 13.84 -999 ? CH3 ACT A 114 >LYS~A 111 -3.98 -8.24 30.11 -5.68 -4.33 34.31 -4.83 -6.28 32.21 2 0 25.51 -999 ? CH3 ACT A 114 >GLY~A 112 -6.01 -8.74 26.94 -5.35 -9.18 27.02 -5.68 -8.96 26.98 1 0 21.89 -999 ? CH3 ACT A 114 >LEU~A 113 -2.58 -11.85 25.44 -1.16 -10.73 24.27 -1.87 -11.29 24.86 3 0 17.17 -999 ? CH3 ACT A 114 >HIS.B 0 20.69 -25.01 28.75 21.37 -23.07 29.15 21.03 -24.04 28.95 3 0 14.15 -999 ? OXT ACT A 114 >MET^B 1 20.64 -25.40 24.28 23.57 -22.89 25.75 22.10 -24.15 25.01 2 0 12.09 -999 ? O ACT B 114 >ALA^B 2 20.40 -27.34 21.03 19.07 -28.05 20.87 19.74 -27.70 20.95 2 0 12.57 -999 ? CH3 ACT B 114 >LEU^B 3 23.91 -26.50 17.91 25.14 -25.63 16.34 24.52 -26.07 17.13 3 0 9.26 -999 ? O ACT B 114 >THR^B 4 20.90 -28.21 14.76 18.86 -28.66 14.24 19.88 -28.44 14.50 2 0 14.41 -999 ? O ACT B 114 >VAL^B 5 23.62 -28.64 12.16 25.67 -29.15 12.58 24.65 -28.90 12.37 3 0 11.19 -999 ? O ACT B 114 >LYS.B 6 21.88 -28.31 8.79 16.80 -24.99 10.44 19.34 -26.65 9.61 2 0 17.11 -999 ? CH3 ACT A 114 >ASP~B 7 24.20 -25.48 6.01 24.70 -23.98 7.43 24.45 -24.73 6.72 2 0 16.72 -999 ? O ACT B 114 >VAL~B 8 28.25 -27.19 5.88 29.38 -28.01 4.19 28.81 -27.60 5.04 3 0 16.62 -999 ? O ACT B 114 >ASN~B 9 28.23 -22.43 6.62 28.58 -20.72 7.82 28.40 -21.57 7.22 2 0 16.99 -999 ? O ACT B 114 >ILE~B 10 26.11 -24.64 10.98 25.96 -23.53 11.83 26.03 -24.08 11.40 3 0 13.01 -999 ? O ACT B 114 >LEU~B 11 29.12 -28.90 9.38 29.77 -30.99 9.36 29.44 -29.95 9.37 3 0 11.94 -999 ? O ACT B 114 >SER~B 12 32.75 -26.30 9.73 33.15 -26.27 7.34 32.95 -26.28 8.54 2 0 14.66 -999 ? O ACT B 114 >GLN~B 13 31.24 -21.73 11.54 29.95 -20.07 11.84 30.60 -20.90 11.69 2 0 14.36 -999 ? O ACT B 114 >TYR~B 14 30.34 -28.69 15.86 30.54 -30.72 17.77 30.44 -29.71 16.81 3 0 -4.56 -999 ? O ACT B 114s >ILE~B 15 34.66 -29.28 12.41 34.84 -30.31 11.47 34.75 -29.80 11.94 3 0 9.87 -999 ? O ACT B 114 >SER~B 16 36.71 -25.69 14.21 36.98 -24.43 12.17 36.84 -25.06 13.19 2 0 12.43 -999 ? O ACT B 114 >GLY~B 17 35.47 -25.13 17.74 35.78 -25.82 17.39 35.63 -25.47 17.57 1 0 7.90 -999 ? O ACT B 114 >VAL~B 18 36.12 -28.77 18.54 35.24 -30.75 18.17 35.68 -29.76 18.35 3 0 5.30 -999 ? O ACT B 114 >MET~B 19 39.64 -28.57 17.14 40.29 -31.11 15.22 39.96 -29.84 16.18 2 0 10.74 -999 ? O ACT B 114 >ALA~B 20 40.43 -25.39 19.09 39.74 -24.06 18.88 40.08 -24.73 18.99 2 0 11.10 -999 ? O ACT B 114 >ARG~B 21 35.42 -26.80 23.37 33.71 -29.18 22.39 34.56 -27.99 22.88 2 0 -3.13 -999 ? OXT ACT B 114s >ALA~B 22 41.17 -30.07 21.72 40.94 -31.08 20.59 41.06 -30.58 21.15 2 0 9.18 -999 ? OXT ACT B 114 >ASP~B 23 44.42 -26.97 19.92 46.33 -26.10 19.84 45.37 -26.54 19.88 2 0 15.64 -999 ? OXT ACT B 114 >HIS~B 24 43.16 -23.88 23.35 43.22 -22.30 21.97 43.19 -23.09 22.66 3 0 14.12 -999 ? OXT ACT B 114 >HIS~B 25 40.92 -26.68 27.18 40.92 -24.61 27.53 40.92 -25.65 27.35 3 0 11.66 -999 ? OXT ACT B 114 >ALA~B 26 42.12 -32.06 24.98 40.67 -32.31 24.66 41.39 -32.18 24.82 2 0 8.78 -999 ? OXT ACT B 114 >GLY.B 27 45.27 -32.72 22.98 44.80 -33.30 23.30 45.03 -33.01 23.14 1 0 13.22 -999 ? OXT ACT B 114 >ASN.B 28 44.63 -37.24 24.49 45.05 -39.33 24.37 44.84 -38.29 24.43 2 0 15.06 -999 ? OXT ACT B 114 >VAL~B 29 42.00 -36.58 20.69 40.37 -36.50 22.18 41.18 -36.54 21.44 3 0 10.36 -999 ? OXT ACT B 114 >GLU~B 30 43.80 -31.42 17.76 45.60 -30.31 17.63 44.70 -30.86 17.69 2 0 14.58 -999 ? OXT ACT B 114 >GLU~B 31 46.47 -36.11 15.76 48.20 -37.32 16.00 47.34 -36.72 15.88 2 0 18.38 -999 ? OXT ACT B 114 >ILE~B 32 41.05 -39.75 16.86 40.77 -40.46 16.62 40.91 -40.10 16.74 3 0 13.40 -999 ? CH3 ACT B 114 >ALA~B 33 38.50 -35.95 15.88 38.61 -34.63 16.61 38.55 -35.29 16.24 2 0 9.34 -999 ? O ACT B 114 >LEU~B 34 40.27 -34.67 11.53 41.05 -32.64 11.62 40.66 -33.66 11.58 3 0 13.63 -999 ? O ACT B 114 >ALA~B 35 38.62 -38.78 11.15 39.59 -39.91 11.49 39.11 -39.35 11.32 2 0 15.17 -999 ? CH3 ACT B 114 >LEU~B 36 35.46 -38.87 14.89 35.38 -40.45 16.41 35.42 -39.66 15.65 3 0 10.08 -999 ? CH3 ACT B 114 >ALA~B 37 34.06 -36.09 11.64 34.74 -34.75 11.41 34.40 -35.42 11.52 2 0 10.98 -999 ? O ACT B 114 >GLY~B 38 34.45 -37.77 8.26 34.15 -38.12 8.96 34.30 -37.95 8.61 1 0 14.66 -999 ? CH3 ACT B 114 >ALA~B 39 33.18 -41.14 9.45 33.87 -42.02 10.47 33.52 -41.58 9.96 2 0 14.61 -999 ? CH3 ACT B 114 >ILE~B 40 30.01 -38.65 12.25 29.70 -38.21 13.56 29.86 -38.43 12.90 3 0 10.20 -999 ? CH3 ACT B 114 >LEU~B 41 30.19 -36.51 7.36 30.11 -34.46 8.14 30.15 -35.48 7.75 3 0 14.06 -999 ? CH3 ACT B 114 >TRP~B 42 30.48 -43.24 4.18 32.69 -46.08 5.78 31.58 -44.66 4.98 3 0 20.24 -999 ? CH3 ACT B 114 >ARG~B 43 28.79 -45.74 6.93 26.64 -47.76 7.77 27.72 -46.75 7.35 2 0 20.49 -999 ? CH3 ACT B 114 >LYS~B 44 24.68 -40.70 9.04 22.85 -36.13 8.41 23.77 -38.42 8.73 2 0 15.56 -999 ? CH3 ACT B 114 >ASP.B 45 19.91 -41.71 8.47 19.23 -40.78 10.25 19.57 -41.25 9.36 2 0 17.74 -999 ? CH3 ACT B 114 >ASP.B 46 18.26 -37.88 5.36 19.10 -38.28 3.44 18.68 -38.08 4.40 2 0 22.07 -999 ? CH3 ACT B 114 >THR.B 47 18.38 -36.81 10.06 17.46 -37.67 11.82 17.92 -37.24 10.94 2 0 16.94 -999 ? CH3 ACT B 114 >ASN.B 48 19.48 -32.22 11.32 18.74 -31.32 9.56 19.11 -31.77 10.44 2 0 16.95 -999 ? CH3 ACT B 114 >ILE^B 49 24.52 -33.50 13.13 25.92 -33.81 13.14 25.22 -33.65 13.13 3 0 10.01 -999 ? CH3 ACT B 114 >LYS^B 50 22.17 -32.10 16.82 15.84 -32.26 17.06 19.00 -32.18 16.94 2 0 15.41 -999 ? CH3 ACT B 114 >VAL^B 51 24.59 -30.85 19.45 26.63 -30.29 18.99 25.61 -30.57 19.22 3 0 6.02 -999 ? O ACT B 114 >MET^B 52 23.11 -30.48 22.96 20.15 -31.20 21.82 21.63 -30.84 22.39 2 0 10.57 -999 ? CH3 ACT B 114 >ALA^B 53 24.95 -28.26 25.44 25.32 -26.88 24.93 25.14 -27.57 25.19 2 0 8.18 -999 ? O ACT B 114 >LYS.B 59 29.12 -30.31 28.34 27.41 -30.63 34.47 28.27 -30.47 31.41 2 0 12.55 -999 ? OXT ACT B 114 >ASN.B 60 29.16 -30.36 23.50 29.08 -28.26 23.19 29.12 -29.31 23.34 2 0 -4.05 -999 ? O ACT B 114s >VAL^B 61 26.87 -34.13 23.41 26.00 -35.65 24.69 26.44 -34.89 24.05 3 0 5.07 -999 ? CH3 ACT B 114 >LEU^B 62 27.93 -34.65 18.73 28.12 -34.84 16.56 28.02 -34.75 17.64 3 0 4.95 -999 ? CH3 ACT B 114 >TRP^B 63 22.48 -35.65 21.45 21.80 -39.29 22.79 22.14 -37.47 22.12 3 0 9.45 -999 ? CH3 ACT B 114 >VAL^B 64 23.59 -38.51 15.06 25.30 -39.21 13.88 24.45 -38.86 14.47 3 0 10.98 -999 ? CH3 ACT B 114 >THR^B 65 21.44 -41.37 13.74 19.29 -41.61 13.94 20.36 -41.49 13.84 2 0 16.02 -999 ? CH3 ACT B 114 >ILE^B 66 24.63 -44.44 12.09 25.97 -44.32 11.94 25.30 -44.38 12.01 3 0 15.66 -999 ? CH3 ACT B 114 >ASN.B 67 22.27 -48.19 10.28 21.55 -50.11 9.68 21.91 -49.15 9.98 2 0 22.59 -999 ? CH3 ACT B 114 >GLY.B 68 18.27 -46.61 12.68 19.01 -46.51 12.94 18.64 -46.56 12.81 1 0 20.27 -999 ? CH3 ACT B 114 >GLU^B 69 21.13 -48.75 15.76 20.00 -49.74 17.24 20.56 -49.25 16.50 2 0 20.13 -999 ? CH3 ACT B 114 >ARG^B 70 17.70 -41.50 18.80 18.35 -38.50 18.79 18.02 -40.00 18.80 2 0 13.60 -999 ? CH3 ACT B 114 >TYR^B 71 25.61 -44.29 17.34 25.20 -46.90 16.47 25.41 -45.59 16.91 3 0 14.24 -999 ? CH3 ACT B 114 >ALA^B 72 25.96 -39.88 21.30 25.32 -39.88 22.70 25.64 -39.88 22.00 2 0 8.58 -999 ? CH3 ACT B 114 >PHE^B 73 30.02 -39.34 18.65 29.89 -41.43 16.80 29.95 -40.39 17.72 3 0 -8.22 -999 ? CH3 ACT B 114s >SER^B 74 31.23 -36.70 23.82 30.38 -38.10 25.57 30.80 -37.40 24.69 2 0 6.33 -999 ? CH3 ACT B 114 >TYR^B 75 36.83 -34.94 25.67 39.43 -35.08 26.63 38.13 -35.01 26.15 3 0 7.58 -999 ? OXT ACT B 114 >ASN^B 76 35.50 -39.29 28.93 35.46 -39.87 31.00 35.48 -39.58 29.97 2 0 11.92 -999 ? OXT ACT B 114 >HIS.B 77 36.77 -33.87 32.08 35.48 -33.70 33.73 36.13 -33.78 32.91 3 0 10.98 -999 ? OXT ACT B 114 >SER.B 78 39.05 -37.98 32.94 38.94 -39.34 34.91 39.00 -38.66 33.92 2 0 15.76 -999 ? OXT ACT B 114 >SER.B 79 39.84 -40.85 30.57 37.92 -41.17 29.18 38.88 -41.01 29.87 2 0 12.70 -999 ? OXT ACT B 114 >GLU.B 80 42.72 -37.32 29.20 44.77 -36.82 29.18 43.74 -37.07 29.19 2 0 15.02 -999 ? OXT ACT B 114 >LYS^B 81 38.77 -40.25 25.29 42.17 -43.94 26.58 40.47 -42.10 25.94 2 0 16.21 -999 ? OXT ACT B 114 >ILE^B 82 36.07 -39.02 21.42 35.92 -38.10 20.34 36.00 -38.56 20.88 3 0 7.72 -999 ? CH3 ACT B 114 >GLU^B 83 33.48 -41.92 26.40 32.59 -41.92 28.31 33.03 -41.92 27.35 2 0 11.21 -999 ? CH3 ACT B 114 >MET^B 84 30.55 -43.23 21.52 30.74 -44.97 17.72 30.64 -44.10 19.62 2 0 12.43 -999 ? CH3 ACT B 114 >ARG^B 85 27.65 -42.68 26.60 28.87 -43.96 29.10 28.26 -43.32 27.85 2 0 13.24 -999 ? CH3 ACT B 114 >LYS^B 86 24.37 -46.14 21.59 23.27 -51.31 18.12 23.82 -48.73 19.86 2 0 19.86 -999 ? CH3 ACT B 114 >GLY.B 87 20.73 -45.70 22.54 21.21 -45.02 22.43 20.97 -45.36 22.49 1 0 15.95 -999 ? CH3 ACT B 114 >ASN.B 92 26.77 -48.83 28.36 28.38 -49.53 29.57 27.58 -49.18 28.96 2 0 18.33 -999 ? CH3 ACT B 114 >THR^B 93 29.88 -46.84 25.67 31.61 -46.10 26.81 30.75 -46.47 26.24 2 0 13.99 -999 ? CH3 ACT B 114 >ILE^B 94 29.37 -49.31 21.60 28.24 -48.94 20.85 28.81 -49.13 21.23 3 0 16.06 -999 ? CH3 ACT B 114 >HIS^B 95 33.14 -48.47 19.35 32.57 -50.22 18.34 32.86 -49.35 18.85 3 0 16.58 -999 ? CH3 ACT B 114 >GLU^B 96 35.98 -45.53 25.41 37.00 -46.22 27.13 36.49 -45.87 26.27 2 0 15.58 -999 ? CH3 ACT B 114 >PHE^B 97 36.83 -43.33 18.72 34.97 -44.95 17.46 35.90 -44.14 18.09 3 0 12.72 -999 ? CH3 ACT B 114 >ASP.B 98 42.47 -41.14 22.21 43.58 -42.89 22.56 43.03 -42.02 22.39 2 0 15.98 -999 ? OXT ACT B 114 >ASN.B 99 45.88 -39.27 19.07 45.15 -37.28 19.06 45.51 -38.27 19.06 2 0 14.67 -999 ? OXT ACT B 114 >SER.B 100 46.05 -43.84 19.40 47.05 -45.52 20.83 46.55 -44.68 20.11 2 0 20.40 -999 ? OXT ACT B 114 >THR.B 101 43.07 -45.35 17.55 40.93 -45.18 17.89 42.00 -45.27 17.72 2 0 16.33 -999 ? CH3 ACT B 114 >PRO~B 102 44.76 -48.80 15.53 44.08 -46.73 14.93 44.42 -47.76 15.23 3 0 21.14 -999 ? CH3 ACT B 114 >LEU~B 103 42.83 -44.53 10.13 42.81 -42.38 10.28 42.82 -43.45 10.21 3 0 19.67 -999 ? CH3 ACT B 114 >SER~B 104 41.84 -48.95 10.05 43.50 -50.25 11.23 42.67 -49.60 10.64 2 0 23.83 -999 ? CH3 ACT B 114 >LYS~B 105 39.93 -49.83 13.23 40.02 -49.82 19.55 39.98 -49.82 16.39 2 0 19.28 -999 ? CH3 ACT B 114 >LEU~B 106 38.43 -45.22 12.97 37.50 -43.29 12.66 37.96 -44.26 12.81 3 0 15.99 -999 ? CH3 ACT B 114 >VAL~B 107 36.90 -47.46 9.37 37.65 -47.34 7.33 37.28 -47.40 8.35 3 0 20.59 -999 ? CH3 ACT B 114 >GLU~B 108 36.53 -53.37 11.38 37.95 -54.58 12.39 37.24 -53.97 11.89 2 0 24.47 -999 ? CH3 ACT B 114 >ILE~B 109 34.22 -48.89 14.43 34.44 -48.59 15.80 34.33 -48.74 15.12 3 0 17.30 -999 ? CH3 ACT B 114 >PHE~B 110 32.20 -44.94 11.84 31.90 -43.18 13.99 32.05 -44.06 12.91 3 0 14.03 -999 ? CH3 ACT B 114 >LYS~B 111 31.64 -49.57 8.03 35.72 -51.22 4.03 33.68 -50.40 6.03 2 0 25.73 -999 ? CH3 ACT B 114 >GLY~B 112 29.94 -52.15 10.27 29.73 -51.39 10.32 29.84 -51.77 10.29 1 0 22.13 -999 ? CH3 ACT B 114 >LEU.B 113 27.55 -48.29 12.04 28.42 -47.48 13.85 27.98 -47.88 12.94 3 0 17.27 -999 ? CH3 ACT B 114 >ALA.C 2 6.62 -19.24 53.23 7.87 -18.43 53.53 7.25 -18.83 53.38 2 0 33.03 -999 ? OXT ACT A 114 >LEU^C 3 5.49 -19.04 48.53 5.13 -19.43 46.43 5.31 -19.23 47.48 3 0 28.56 -999 ? OXT ACT A 114 >THR^C 4 9.68 -20.79 47.73 11.37 -21.95 48.45 10.53 -21.37 48.09 2 0 28.38 -999 ? OXT ACT A 114 >VAL^C 5 9.72 -19.70 44.07 9.22 -17.81 43.13 9.47 -18.75 43.60 3 0 23.44 -999 ? OXT ACT A 114 >LYS.C 6 11.48 -22.83 42.83 11.00 -25.33 47.84 11.24 -24.08 45.33 2 0 29.26 -999 ? OXT ACT A 114 >ASP~C 7 10.17 -24.27 38.81 8.27 -24.77 39.58 9.22 -24.52 39.19 2 0 23.03 -999 ? OXT ACT A 114 >VAL~C 8 9.08 -20.81 36.28 9.91 -20.31 34.32 9.49 -20.56 35.30 3 0 17.13 -999 ? OXT ACT A 114 >ASN~C 9 5.34 -23.83 37.02 3.27 -24.28 37.26 4.30 -24.06 37.14 2 0 23.31 -999 ? CH3 ACT A 114 >ILE~C 10 6.25 -21.52 41.57 6.47 -22.15 42.84 6.36 -21.84 42.20 3 0 24.48 -999 ? OXT ACT A 114 >LEU~C 11 8.31 -17.61 38.55 9.40 -15.73 38.20 8.85 -16.67 38.38 3 0 18.49 -999 ? OXT ACT A 114 >SER~C 12 4.26 -17.04 36.74 5.05 -17.85 34.58 4.65 -17.45 35.66 2 0 17.58 -999 ? CH3 ACT A 114 >GLN~C 13 0.95 -20.42 38.98 0.58 -22.30 39.90 0.77 -21.36 39.44 2 0 25.69 -999 ? CH3 ACT A 114 >TYR~C 14 4.83 -14.54 43.33 5.30 -12.41 45.04 5.06 -13.48 44.19 3 0 24.87 -999 ? OXT ACT A 114 >ILE~C 15 4.28 -12.65 38.08 5.31 -12.15 37.23 4.79 -12.40 37.65 3 0 19.24 -999 ? CH3 ACT A 114 >SER~C 16 -0.18 -13.35 38.33 -0.14 -15.01 36.55 -0.16 -14.18 37.44 2 0 21.66 -999 ? CH3 ACT A 114 >GLY~C 17 -1.19 -13.22 41.98 -0.76 -12.64 41.52 -0.97 -12.93 41.75 1 0 26.24 -999 ? CH3 ACT A 114 >VAL~C 18 0.60 -9.91 42.41 2.67 -9.23 42.67 1.63 -9.57 42.54 3 0 25.16 -999 ? CH3 ACT A 114 >MET~C 19 -1.04 -8.41 39.31 1.23 -6.93 37.50 0.10 -7.67 38.40 2 0 21.78 -999 ? CH3 ACT A 114 >ALA~C 20 -4.51 -9.63 40.34 -4.93 -11.08 40.60 -4.72 -10.36 40.47 2 0 27.69 -999 ? CH3 ACT A 114 >ARG~C 21 -2.43 -10.05 46.64 0.58 -10.60 46.85 -0.92 -10.33 46.74 2 0 29.33 -999 ? CH3 ACT A 114 >ALA~C 22 -2.68 -4.82 42.39 -1.40 -4.70 41.57 -2.04 -4.76 41.98 2 0 27.00 -999 ? CH3 ACT A 114 >ASP~C 23 -5.97 -5.48 38.89 -7.70 -4.93 37.81 -6.83 -5.20 38.35 2 0 28.85 -999 ? CH3 ACT A 114 >HIS~C 24 -8.80 -7.32 42.26 -9.14 -8.97 41.00 -8.97 -8.15 41.63 3 0 31.59 -999 ? CH3 ACT A 114 >HIS~C 25 -7.69 -5.22 46.67 -9.24 -6.63 46.54 -8.47 -5.93 46.60 3 0 34.97 -999 ? CH3 ACT A 114 >ALA~C 26 -3.45 -1.42 44.74 -2.27 -2.11 45.41 -2.86 -1.76 45.07 2 0 31.18 -999 ? CH3 ACT A 114 >GLY.C 27 -3.80 0.10 41.29 -3.28 0.36 41.84 -3.54 0.23 41.56 1 0 29.90 -999 ? CH3 ACT A 114 >ASN.C 28 -1.00 3.65 42.97 0.54 5.11 42.71 -0.23 4.38 42.84 2 0 30.89 -999 ? CH3 ACT A 114 >VAL~C 29 1.72 -0.08 41.61 1.88 -0.75 43.71 1.80 -0.41 42.66 3 0 27.57 -999 ? CH3 ACT A 114 >GLU~C 30 -1.59 -3.39 37.44 -3.46 -3.07 36.52 -2.53 -3.23 36.98 2 0 25.44 -999 ? CH3 ACT A 114 >GLU~C 31 0.83 0.50 35.06 0.46 2.51 34.64 0.64 1.51 34.85 2 0 24.39 -999 ? CH3 ACT A 114 >ILE~C 32 6.09 0.18 39.11 6.84 0.42 39.15 6.46 0.30 39.13 3 0 23.20 -999 ? CH3 ACT A 114 >ALA~C 33 5.18 -4.35 39.33 3.85 -4.94 39.81 4.51 -4.64 39.57 2 0 22.66 -999 ? CH3 ACT A 114 >LEU~C 34 5.15 -5.69 34.62 3.41 -6.81 34.05 4.28 -6.25 34.34 3 0 17.75 -999 ? CH3 ACT A 114 >ALA~C 35 9.10 -3.92 35.53 9.18 -2.42 35.34 9.14 -3.17 35.43 2 0 17.89 -999 ? CH3 ACT A 114 >LEU~C 36 9.34 -4.50 40.38 10.04 -3.17 41.93 9.69 -3.84 41.16 3 0 21.77 -999 ? OXT ACT A 114 >ALA~C 37 9.52 -8.44 38.33 8.28 -9.05 37.73 8.90 -8.75 38.03 2 0 17.90 -999 ? OXT ACT A 114 >GLY~C 38 11.89 -8.15 35.37 11.99 -7.92 36.15 11.94 -8.03 35.76 1 0 14.49 -999 ? OXT ACT A 114 >ALA~C 39 14.47 -6.25 37.42 14.22 -4.88 38.05 14.34 -5.56 37.73 2 0 17.46 -999 ? OXT ACT A 114 >ILE~C 40 13.31 -9.08 41.22 12.62 -9.12 42.39 12.97 -9.10 41.81 3 0 20.04 -999 ? OXT ACT A 114 >LEU~C 41 13.85 -12.16 36.90 12.10 -13.32 37.37 12.97 -12.74 37.14 3 0 15.27 -999 ? OXT ACT A 114 >TRP~C 42 19.74 -8.19 34.60 19.73 -4.27 34.93 19.74 -6.23 34.76 3 0 13.95 -999 ? OXT ACT A 114 >ARG~C 43 21.31 -6.90 37.95 23.59 -6.26 39.92 22.45 -6.58 38.93 2 0 19.59 -999 ? OXT ACT A 114 >LYS~C 44 19.13 -12.16 41.53 17.20 -16.76 41.65 18.17 -14.46 41.59 2 0 19.77 -999 ? OXT ACT A 114 >ASP.C 45 22.41 -14.67 44.10 23.76 -13.10 44.45 23.09 -13.88 44.28 2 0 23.05 -999 ? OXT ACT A 114 >ASP.C 46 22.16 -19.44 42.36 23.36 -19.23 40.64 22.76 -19.33 41.50 2 0 20.55 -999 ? OXT ACT A 114 >THR.C 47 19.24 -18.38 45.78 19.66 -17.78 47.80 19.45 -18.08 46.79 2 0 26.13 -999 ? OXT ACT A 114 >ASN.C 48 14.75 -20.18 45.79 15.35 -21.93 44.77 15.05 -21.06 45.28 2 0 24.46 -999 ? OXT ACT A 114 >ILE^C 49 12.24 -15.47 44.69 11.82 -14.38 43.89 12.03 -14.93 44.29 3 0 22.60 -999 ? OXT ACT A 114 >LYS^C 50 10.95 -16.57 48.96 11.98 -19.63 54.43 11.47 -18.10 51.69 2 0 33.26 -999 ? OXT ACT A 114 >VAL^C 51 7.70 -14.87 49.93 6.33 -14.06 48.46 7.02 -14.46 49.20 3 0 28.68 -999 ? OXT ACT A 114 >MET^C 52 7.00 -14.94 53.65 10.88 -15.46 55.04 8.94 -15.20 54.34 2 0 33.36 -999 ? OXT ACT A 114 >ALA.C 53 4.26 -13.94 56.10 2.89 -14.39 55.63 3.58 -14.16 55.86 2 0 36.16 -999 ? OXT ACT A 114 >LYS.C 59 1.57 -8.21 54.87 -0.98 -5.87 50.68 0.29 -7.04 52.77 2 0 33.95 -999 ? CH3 ACT A 114 >ASN.C 60 3.33 -11.30 51.58 1.97 -12.90 51.93 2.65 -12.10 51.75 2 0 33.14 -999 ? OXT ACT A 114 >VAL^C 61 7.47 -9.85 52.26 8.72 -8.88 53.76 8.09 -9.36 53.01 3 0 31.98 -999 ? OXT ACT A 114 >LEU^C 62 9.00 -10.59 47.74 9.99 -11.06 45.86 9.49 -10.83 46.80 3 0 25.54 -999 ? OXT ACT A 114 >TRP^C 63 11.95 -12.43 52.92 14.21 -9.69 54.59 13.08 -11.06 53.76 3 0 31.60 -999 ? OXT ACT A 114 >VAL^C 64 15.72 -11.88 47.02 15.81 -10.76 45.14 15.77 -11.32 46.08 3 0 23.71 -999 ? OXT ACT A 114 >THR^C 65 19.51 -11.87 47.20 20.81 -13.04 48.47 20.16 -12.45 47.84 2 0 26.34 -999 ? OXT ACT A 114 >ILE^C 66 20.65 -8.42 44.28 19.85 -7.72 43.31 20.25 -8.07 43.79 3 0 21.99 -999 ? OXT ACT A 114 >ASN.C 67 25.57 -7.95 44.05 27.65 -7.50 44.06 26.61 -7.73 44.05 2 0 24.54 -999 ? OXT ACT A 114 >GLY.C 68 25.56 -10.72 48.14 25.00 -10.18 47.99 25.28 -10.45 48.07 1 0 27.14 -999 ? OXT ACT A 114 >GLU^C 69 24.33 -6.47 49.91 24.63 -6.31 51.99 24.48 -6.39 50.95 2 0 31.08 -999 ? OXT ACT A 114 >ARG^C 70 18.92 -12.73 52.64 16.27 -13.10 54.14 17.59 -12.92 53.39 2 0 31.74 -999 ? OXT ACT A 114 >TYR^C 71 17.99 -6.07 48.14 20.47 -4.84 47.79 19.23 -5.46 47.97 3 0 26.50 -999 ? OXT ACT A 114 >ALA^C 72 12.92 -7.21 51.08 12.67 -7.08 52.59 12.79 -7.14 51.84 2 0 30.90 -999 ? OXT ACT A 114 >PHE^C 73 11.24 -6.03 46.67 13.57 -5.39 45.30 12.40 -5.71 45.99 3 0 24.86 -999 ? OXT ACT A 114 >SER^C 74 6.58 -5.35 50.38 7.21 -4.56 52.60 6.90 -4.96 51.49 2 0 32.62 -999 ? OXT ACT A 114 >TYR^C 75 1.34 -2.68 48.59 -0.42 -0.64 47.91 0.46 -1.66 48.25 3 0 32.25 -999 ? CH3 ACT A 114 >ASN^C 76 3.52 0.78 52.25 2.97 2.10 53.84 3.25 1.44 53.05 2 0 37.25 -999 ? OXT ACT A 114 >HIS.C 77 -2.79 -1.69 51.77 -3.51 -3.33 50.68 -3.15 -2.51 51.22 3 0 36.19 -999 ? CH3 ACT A 114 >SER.C 78 -0.96 3.75 53.41 -0.32 5.30 55.17 -0.64 4.53 54.29 2 0 40.93 -999 ? CH3 ACT A 114 >SER.C 79 1.57 5.26 50.98 3.60 3.95 51.13 2.59 4.60 51.06 2 0 35.54 -999 ? OXT ACT A 114 >GLU.C 80 -1.71 4.01 48.09 -3.25 4.81 46.89 -2.48 4.41 47.49 2 0 35.55 -999 ? CH3 ACT A 114 >LYS^C 81 4.25 2.13 47.43 5.80 7.49 46.00 5.02 4.81 46.72 2 0 32.67 -999 ? OXT ACT A 114 >ILE^C 82 6.51 -1.84 45.71 6.45 -2.98 44.86 6.48 -2.41 45.28 3 0 26.99 -999 ? OXT ACT A 114 >GLU^C 83 7.63 0.65 51.25 7.12 0.85 53.31 7.37 0.75 52.28 2 0 34.94 -999 ? OXT ACT A 114 >MET^C 84 12.53 -1.98 49.08 15.24 -2.03 45.94 13.89 -2.00 47.51 2 0 25.66 -999 ? OXT ACT A 114 >ARG^C 85 12.17 -2.37 55.17 9.55 -0.79 55.00 10.86 -1.58 55.09 2 0 35.30 -999 ? OXT ACT A 114 >LYS^C 86 18.23 -3.85 52.36 24.17 -2.73 50.51 21.20 -3.29 51.43 2 0 30.47 -999 ? OXT ACT A 114 >GLY.C 87 19.04 -6.47 54.97 18.25 -6.41 54.81 18.65 -6.44 54.89 1 0 33.10 -999 ? OXT ACT A 114 >ASN.C 88 16.76 -6.73 59.04 17.46 -4.87 59.82 17.11 -5.80 59.43 2 0 38.10 -999 ? OXT ACT A 114 >ILE.C 89 11.46 -6.64 57.24 10.73 -6.32 57.11 11.09 -6.48 57.17 3 0 35.71 -999 ? OXT ACT A 114 >GLN.C 90 12.73 -6.00 61.96 13.04 -7.13 63.75 12.89 -6.56 62.85 2 0 41.82 -999 ? OXT ACT A 114 >GLY.C 91 14.84 -0.76 59.13 14.11 -0.88 58.74 14.48 -0.82 58.93 1 0 38.49 -999 ? OXT ACT A 114 >ASN.C 92 15.15 3.46 56.74 14.80 4.47 58.57 14.97 3.97 57.65 2 0 39.85 -999 ? OXT ACT A 114 >THR.C 93 13.50 1.71 53.00 11.50 2.47 52.68 12.50 2.09 52.84 2 0 34.05 -999 ? OXT ACT A 114 >ILE.C 94 17.44 1.55 50.19 18.12 0.25 50.36 17.78 0.90 50.27 3 0 30.76 -999 ? OXT ACT A 114 >HIS^C 95 15.77 2.49 46.00 17.76 3.02 45.61 16.77 2.75 45.80 3 0 27.72 -999 ? OXT ACT A 114 >GLU^C 96 9.81 4.14 49.38 8.62 5.31 50.67 9.22 4.72 50.02 2 0 34.25 -999 ? OXT ACT A 114 >PHE^C 97 10.32 0.76 43.13 13.06 0.33 43.20 11.69 0.54 43.17 3 0 24.89 -999 ? OXT ACT A 114 >ASP.C 98 4.09 3.87 43.03 4.52 5.93 42.88 4.31 4.90 42.95 2 0 29.86 -999 ? CH3 ACT A 114 >ASN.C 99 2.07 3.68 38.41 1.16 1.76 38.60 1.62 2.72 38.51 2 0 25.98 -999 ? CH3 ACT A 114 >SER.C 100 5.19 7.16 38.82 3.47 8.61 39.76 4.33 7.89 39.29 2 0 29.88 -999 ? CH3 ACT A 114 >THR.C 101 8.70 5.72 39.13 9.66 4.32 40.48 9.18 5.02 39.81 2 0 25.52 -999 ? OXT ACT A 114 >PRO~C 102 10.98 8.57 36.73 10.27 6.42 36.51 10.63 7.50 36.62 3 0 24.77 -999 ? O ACT A 114 >LEU~C 103 11.36 2.48 32.94 9.79 0.99 32.95 10.58 1.74 32.94 3 0 18.36 -999 ? O ACT A 114 >SER~C 104 15.10 4.97 33.67 14.77 7.36 34.08 14.93 6.16 33.88 2 0 22.37 -999 ? O ACT A 114 >LYS~C 105 15.40 5.28 37.45 17.80 8.22 41.45 16.60 6.75 39.45 2 0 27.87 -999 ? O ACT A 114 >LEU~C 106 13.16 0.97 37.52 12.34 -0.91 38.24 12.75 0.03 37.88 3 0 20.13 -999 ? OXT ACT A 114 >VAL~C 107 17.11 0.46 35.61 17.27 0.26 33.43 17.19 0.36 34.52 3 0 17.39 -999 ? OXT ACT A 114 >GLU~C 108 20.58 5.01 38.13 20.29 7.10 38.19 20.44 6.05 38.16 2 0 24.96 -999 ? O ACT A 114 >ILE~C 109 17.51 1.49 41.47 16.63 1.86 42.49 17.07 1.67 41.98 3 0 23.95 -999 ? OXT ACT A 114 >PHE~C 110 16.85 -3.44 40.08 14.83 -4.11 41.90 15.84 -3.78 40.99 3 0 20.40 -999 ? OXT ACT A 114 >LYS~C 111 22.08 -1.78 37.53 22.56 0.76 32.18 22.32 -0.51 34.86 2 0 16.96 -999 ? O ACT A 114 >GLY~C 112 24.06 -0.44 40.48 23.57 -1.05 40.62 23.81 -0.75 40.55 1 0 22.63 -999 ? OXT ACT A 114 >LEU~C 113 21.83 -3.86 43.16 20.01 -3.17 44.13 20.92 -3.51 43.65 3 0 23.24 -999 ? OXT ACT A 114 >ALA.D 2 29.48 -28.50 -11.16 29.75 -27.03 -11.42 29.61 -27.77 -11.29 2 0 32.81 -999 ? O ACT B 114 >LEU^D 3 28.16 -31.03 -7.44 26.83 -32.04 -6.05 27.49 -31.54 -6.74 3 0 28.13 -999 ? O ACT B 114 >THR^D 4 27.84 -27.02 -4.97 27.48 -24.88 -4.87 27.66 -25.95 -4.92 2 0 26.96 -999 ? O ACT B 114 >VAL^D 5 28.08 -28.84 -1.66 29.21 -30.70 -1.39 28.65 -29.77 -1.52 3 0 22.83 -999 ? O ACT B 114 >LYS.D 6 26.24 -26.52 0.74 22.82 -22.19 -1.30 24.53 -24.35 -0.28 2 0 25.52 -999 ? O ACT B 114 >ASP~D 7 22.51 -28.97 2.48 22.05 -30.54 1.18 22.28 -29.76 1.83 2 0 21.99 -999 ? O ACT B 114 >VAL~D 8 25.15 -31.74 4.92 25.54 -31.92 7.06 25.35 -31.83 5.99 3 0 16.29 -999 ? O ACT B 114 >ASN~D 9 21.54 -34.45 3.12 20.52 -34.63 4.99 21.03 -34.54 4.05 2 0 19.45 -999 ? CH3 ACT B 114 >ILE~D 10 24.60 -32.41 -0.97 23.94 -32.90 -2.12 24.27 -32.65 -1.55 3 0 23.80 -999 ? O ACT B 114 >LEU~D 11 28.48 -32.87 2.70 30.52 -32.63 3.40 29.50 -32.75 3.05 3 0 18.25 -999 ? O ACT B 114 >SER~D 12 27.28 -37.20 3.12 26.29 -36.89 5.30 26.79 -37.05 4.21 2 0 17.26 -999 ? CH3 ACT B 114 >GLN~D 13 23.72 -38.16 -0.56 22.13 -37.27 -1.68 22.93 -37.71 -1.12 2 0 25.09 -999 ? CH3 ACT B 114 >TYR~D 14 31.33 -35.73 -2.41 33.86 -35.58 -3.52 32.59 -35.65 -2.96 3 0 24.57 -999 ? O ACT B 114 >ILE~D 15 31.60 -38.43 2.45 32.18 -37.92 3.65 31.89 -38.17 3.05 3 0 19.27 -999 ? CH3 ACT B 114 >SER~D 16 29.66 -42.12 0.65 27.73 -42.03 2.12 28.69 -42.07 1.39 2 0 21.60 -999 ? CH3 ACT B 114 >GLY~D 17 30.43 -42.22 -3.08 30.96 -42.12 -2.42 30.69 -42.17 -2.75 1 0 26.29 -999 ? CH3 ACT B 114 >VAL~D 18 34.10 -41.59 -2.37 35.37 -39.87 -1.82 34.73 -40.73 -2.09 3 0 25.23 -999 ? CH3 ACT B 114 >MET~D 19 34.27 -44.41 0.19 35.86 -43.37 2.89 35.07 -43.89 1.54 2 0 21.98 -999 ? CH3 ACT B 114 >ALA~D 20 32.39 -46.88 -2.01 30.98 -46.70 -2.58 31.68 -46.79 -2.29 2 0 27.72 -999 ? CH3 ACT B 114 >ARG~D 21 34.41 -43.20 -7.33 35.09 -40.27 -6.64 34.75 -41.73 -6.98 2 0 29.49 -999 ? CH3 ACT B 114 >ALA~D 22 37.75 -46.56 -2.56 38.08 -45.65 -1.39 37.92 -46.10 -1.98 2 0 27.24 -999 ? CH3 ACT B 114 >ASP~D 23 35.06 -50.03 -0.50 34.80 -51.96 0.34 34.93 -50.99 -0.08 2 0 28.70 -999 ? CH3 ACT B 114 >HIS~D 24 33.49 -51.37 -4.70 31.79 -52.06 -3.68 32.64 -51.71 -4.19 3 0 31.85 -999 ? CH3 ACT B 114 >HIS~D 25 37.08 -49.17 -8.24 35.16 -49.52 -9.03 36.12 -49.35 -8.63 3 0 34.75 -999 ? CH3 ACT B 114 >ALA~D 26 41.25 -47.77 -4.32 41.17 -46.30 -4.73 41.21 -47.04 -4.53 2 0 31.30 -999 ? CH3 ACT B 114 >GLY.D 27 41.60 -49.32 -0.88 42.18 -48.88 -1.26 41.89 -49.10 -1.07 1 0 29.83 -999 ? CH3 ACT B 114 >ASN.D 28 45.98 -47.43 -1.67 47.87 -46.63 -1.07 46.92 -47.03 -1.37 2 0 31.56 -999 ? CH3 ACT B 114 >VAL~D 29 43.22 -44.27 0.36 43.23 -43.36 -1.65 43.22 -43.81 -0.65 3 0 27.75 -999 ? CH3 ACT B 114 >GLU~D 30 38.28 -47.21 2.82 37.74 -49.25 2.82 38.01 -48.23 2.82 2 0 25.76 -999 ? CH3 ACT B 114 >GLU~D 31 42.01 -46.82 6.40 43.68 -47.90 7.14 42.85 -47.36 6.77 2 0 24.48 -999 ? CH3 ACT B 114 >ILE~D 32 44.16 -40.97 4.04 44.61 -40.33 4.24 44.38 -40.65 4.14 3 0 23.52 -999 ? CH3 ACT B 114 >ALA~D 33 39.84 -40.03 2.88 39.02 -40.85 1.90 39.43 -40.44 2.39 2 0 22.79 -999 ? CH3 ACT B 114 >LEU~D 34 37.42 -40.94 7.03 35.71 -42.28 6.77 36.57 -41.61 6.90 3 0 18.00 -999 ? CH3 ACT B 114 >ALA~D 35 40.40 -37.75 7.89 41.76 -38.21 8.38 41.08 -37.98 8.13 2 0 18.01 -999 ? O ACT B 114 >LEU~D 36 41.19 -36.01 3.38 43.07 -35.72 2.35 42.13 -35.87 2.86 3 0 21.79 -999 ? O ACT B 114 >ALA~D 37 37.09 -34.95 4.87 36.03 -36.05 4.94 36.56 -35.50 4.90 2 0 17.61 -999 ? O ACT B 114 >GLY~D 38 37.31 -33.70 8.47 37.80 -33.51 7.82 37.55 -33.61 8.14 1 0 14.27 -999 ? O ACT B 114 >ALA~D 39 40.46 -31.65 7.87 41.82 -32.19 7.53 41.14 -31.92 7.70 2 0 17.22 -999 ? O ACT B 114 >ILE~D 40 38.48 -30.68 3.48 38.46 -30.93 2.07 38.47 -30.81 2.77 3 0 19.69 -999 ? O ACT B 114 >LEU~D 41 34.76 -30.09 7.20 33.18 -31.08 6.10 33.97 -30.59 6.65 3 0 14.71 -999 ? O ACT B 114 >TRP~D 42 39.58 -26.85 11.97 43.25 -28.19 12.31 41.41 -27.52 12.14 3 0 13.94 -999 ? O ACT B 114 >ARG~D 43 42.56 -25.55 9.70 42.89 -22.67 8.69 42.73 -24.11 9.19 2 0 18.89 -999 ? O ACT B 114 >LYS~D 44 37.88 -24.13 4.86 33.26 -24.09 3.35 35.57 -24.11 4.11 2 0 19.14 -999 ? O ACT B 114 >ASP.D 45 37.49 -19.34 4.07 37.64 -19.62 2.00 37.56 -19.48 3.04 2 0 23.10 -999 ? O ACT B 114 >ASP.D 46 32.58 -18.19 4.42 32.29 -18.07 6.52 32.43 -18.13 5.47 2 0 19.48 -999 ? O ACT B 114 >THR.D 47 33.41 -20.30 0.25 34.80 -19.83 -1.31 34.11 -20.07 -0.53 2 0 25.27 -999 ? O ACT B 114 >ASN.D 48 29.83 -23.15 -1.44 28.24 -22.16 -0.43 29.03 -22.65 -0.94 2 0 23.47 -999 ? O ACT B 114 >ILE^D 49 32.74 -27.83 -0.67 33.27 -28.90 0.01 33.00 -28.36 -0.33 3 0 21.67 -999 ? O ACT B 114 >LYS^D 50 32.52 -27.41 -5.18 31.36 -22.05 -8.31 31.94 -24.73 -6.75 2 0 30.75 -999 ? O ACT B 114 >VAL^D 51 32.99 -30.74 -6.93 32.59 -32.69 -6.06 32.79 -31.71 -6.50 3 0 27.67 -999 ? O ACT B 114 >MET^D 52 33.85 -30.28 -10.60 33.01 -27.56 -11.87 33.43 -28.92 -11.23 2 0 33.20 -999 ? O ACT B 114 >ALA^D 53 33.03 -33.41 -12.60 31.71 -34.14 -12.43 32.37 -33.78 -12.51 2 0 33.70 -999 ? O ACT B 114 >HIS.D 54 36.74 -32.53 -15.06 37.35 -30.87 -13.95 37.04 -31.70 -14.51 3 0 36.09 -999 ? O ACT B 114 >GLY.D 55 32.78 -36.47 -17.88 32.78 -36.59 -17.09 32.78 -36.53 -17.49 1 0 39.42 -999 ? O ACT B 114 >ALA.D 56 32.75 -39.37 -15.41 33.84 -40.40 -15.67 33.30 -39.89 -15.54 2 0 38.07 -999 ? O ACT B 114 >ASP.D 57 30.78 -40.92 -11.26 30.63 -40.92 -9.15 30.70 -40.92 -10.20 2 0 31.72 -999 ? CH3 ACT B 114 >THR.D 58 35.44 -40.74 -11.22 35.64 -42.77 -11.92 35.54 -41.76 -11.57 2 0 35.25 -999 ? CH3 ACT B 114 >LYS.D 59 36.83 -37.67 -12.97 39.04 -38.78 -18.92 37.94 -38.22 -15.95 2 0 41.52 -999 ? O ACT B 114 >ASN^D 60 35.15 -35.89 -8.80 33.20 -36.61 -9.24 34.18 -36.25 -9.02 2 0 30.95 -999 ? O ACT B 114 >VAL^D 61 38.02 -32.57 -8.57 39.61 -31.52 -9.58 38.81 -32.05 -9.07 3 0 31.13 -999 ? O ACT B 114 >LEU^D 62 36.82 -32.04 -3.91 36.30 -31.37 -1.90 36.56 -31.70 -2.91 3 0 24.60 -999 ? O ACT B 114 >TRP^D 63 37.56 -27.82 -8.13 41.00 -26.06 -8.86 39.28 -26.94 -8.50 3 0 30.93 -999 ? O ACT B 114 >VAL^D 64 37.89 -25.65 -1.48 38.43 -26.53 0.46 38.16 -26.09 -0.51 3 0 23.20 -999 ? O ACT B 114 >THR^D 65 39.41 -22.33 -0.39 39.11 -20.42 -1.35 39.26 -21.37 -0.87 2 0 26.00 -999 ? O ACT B 114 >ILE^D 66 42.28 -23.67 3.12 42.46 -24.86 3.82 42.37 -24.26 3.47 3 0 21.86 -999 ? O ACT B 114 >ASN.D 67 44.25 -19.53 4.79 45.32 -17.97 5.77 44.79 -18.75 5.28 2 0 24.49 -999 ? O ACT B 114 >GLY.D 68 42.72 -17.25 0.70 42.84 -18.05 0.71 42.78 -17.65 0.71 1 0 27.09 -999 ? O ACT B 114 >GLU^D 69 46.66 -19.90 -0.38 47.54 -18.88 -1.99 47.10 -19.39 -1.18 2 0 30.70 -999 ? O ACT B 114 >ARG^D 70 39.85 -21.84 -6.47 38.17 -22.56 -8.94 39.01 -22.20 -7.70 2 0 31.95 -999 ? O ACT B 114 >TYR^D 71 44.38 -25.90 -1.17 46.26 -24.33 0.16 45.32 -25.12 -0.50 3 0 26.41 -999 ? O ACT B 114 >ALA^D 72 42.05 -29.10 -5.59 42.34 -29.00 -7.10 42.20 -29.05 -6.34 2 0 30.36 -999 ? O ACT B 114 >PHE^D 73 41.71 -32.10 -1.82 42.88 -30.65 0.26 42.29 -31.38 -0.78 3 0 24.50 -999 ? O ACT B 114 >SER^D 74 41.64 -35.69 -6.61 43.24 -34.78 -8.17 42.44 -35.23 -7.39 2 0 31.85 -999 ? O ACT B 114 >TYR^D 75 42.37 -41.83 -6.63 43.56 -44.33 -6.40 42.96 -43.08 -6.52 3 0 32.31 -999 ? CH3 ACT B 114 >ASN^D 76 46.91 -39.65 -9.13 48.21 -40.09 -10.76 47.56 -39.87 -9.94 2 0 37.22 -999 ? O ACT B 114 >HIS.D 77 43.79 -43.89 -12.70 43.93 -43.25 -14.69 43.86 -43.57 -13.70 3 0 39.11 -999 ? O ACT B 114 >SER.D 78 48.38 -44.40 -11.47 48.70 -43.91 -13.81 48.54 -44.15 -12.64 2 0 41.12 -999 ? O ACT B 114 >SER.D 79 50.22 -43.45 -8.29 49.51 -41.22 -7.76 49.87 -42.34 -8.03 2 0 35.65 -999 ? O ACT B 114 >GLU.D 80 47.45 -46.90 -7.08 47.40 -48.94 -6.54 47.42 -47.92 -6.81 2 0 36.41 -999 ? CH3 ACT B 114 >LYS^D 81 47.44 -41.29 -4.22 52.62 -41.65 -2.47 50.03 -41.47 -3.34 2 0 33.54 -999 ? O ACT B 114 >ILE^D 82 44.17 -38.28 -2.15 42.91 -38.20 -1.49 43.54 -38.24 -1.82 3 0 27.00 -999 ? O ACT B 114 >GLU^D 83 47.98 -36.18 -6.78 48.29 -36.06 -8.86 48.13 -36.12 -7.82 2 0 34.83 -999 ? O ACT B 114 >MET^D 84 46.34 -31.93 -3.15 46.64 -30.44 0.68 46.49 -31.18 -1.23 2 0 25.55 -999 ? O ACT B 114 >ARG^D 85 47.06 -31.04 -9.11 49.55 -32.26 -10.42 48.30 -31.65 -9.77 2 0 36.46 -999 ? O ACT B 114 >LYS^D 86 47.42 -25.50 -4.85 51.05 -22.38 -1.18 49.23 -23.94 -3.02 2 0 30.98 -999 ? O ACT B 114 >GLY.D 87 46.50 -22.60 -7.10 45.96 -23.21 -7.01 46.23 -22.91 -7.06 1 0 33.11 -999 ? O ACT B 114 >ASN.D 88 42.37 -21.45 -8.89 42.37 -19.42 -8.22 42.37 -20.43 -8.55 2 0 33.40 -999 ? O ACT B 114 >GLN.D 90 48.65 -22.92 -14.81 50.10 -21.56 -15.61 49.38 -22.24 -15.21 2 0 42.30 -999 ? O ACT B 114 >GLY.D 91 48.01 -26.03 -9.80 48.37 -26.36 -10.46 48.19 -26.20 -10.13 1 0 35.48 -999 ? O ACT B 114 >ASN^D 92 52.33 -27.67 -8.97 52.66 -27.06 -10.98 52.50 -27.37 -9.97 2 0 38.74 -999 ? O ACT B 114 >THR^D 93 50.94 -31.03 -6.15 50.75 -33.18 -6.32 50.84 -32.10 -6.24 2 0 33.70 -999 ? O ACT B 114 >ILE^D 94 51.29 -28.53 -2.07 50.28 -27.40 -2.22 50.79 -27.97 -2.14 3 0 30.48 -999 ? O ACT B 114 >HIS^D 95 50.87 -31.69 1.23 51.97 -30.35 2.42 51.42 -31.02 1.83 3 0 27.86 -999 ? O ACT B 114 >GLU^D 96 51.36 -36.51 -3.93 52.32 -37.60 -5.50 51.84 -37.05 -4.71 2 0 34.56 -999 ? O ACT B 114 >PHE^D 97 47.04 -36.60 1.73 47.57 -34.04 2.68 47.30 -35.32 2.20 3 0 25.15 -999 ? O ACT B 114 >ASP.D 98 47.84 -43.29 0.25 49.81 -43.78 0.84 48.83 -43.54 0.55 2 0 30.26 -999 ? CH3 ACT B 114 >ASN.D 99 45.94 -46.18 3.96 43.95 -46.19 3.22 44.94 -46.18 3.59 2 0 26.22 -999 ? CH3 ACT B 114 >SER.D 100 50.23 -44.76 5.03 51.66 -44.23 3.14 50.95 -44.50 4.08 2 0 30.17 -999 ? CH3 ACT B 114 >THR.D 101 50.00 -41.02 5.77 49.45 -39.27 4.60 49.73 -40.15 5.19 2 0 25.91 -999 ? O ACT B 114 >PRO~D 102 52.62 -40.77 9.28 50.41 -40.68 8.85 51.51 -40.73 9.07 3 0 25.46 -999 ? OXT ACT B 114 >LEU~D 103 46.20 -39.32 11.93 44.07 -39.06 11.67 45.13 -39.19 11.80 3 0 18.56 -999 ? C ACT B 114 >SER~D 104 49.58 -36.61 13.02 51.70 -37.78 13.27 50.64 -37.19 13.15 2 0 22.65 -999 ? OXT ACT B 114 >LYS~D 105 51.24 -35.47 9.79 54.43 -36.22 4.43 52.83 -35.85 7.11 2 0 29.00 -999 ? O ACT B 114 >LEU~D 106 46.74 -35.65 7.92 44.99 -35.29 6.70 45.86 -35.47 7.31 3 0 20.56 -999 ? O ACT B 114 >VAL~D 107 46.89 -32.54 11.07 46.08 -32.82 13.06 46.48 -32.68 12.07 3 0 17.75 -999 ? O ACT B 114 >GLU~D 108 52.80 -30.55 10.87 54.68 -31.49 11.13 53.74 -31.02 11.00 2 0 25.41 -999 ? O ACT B 114 >ILE~D 109 49.56 -30.96 6.18 49.90 -31.58 4.92 49.73 -31.27 5.55 3 0 24.12 -999 ? O ACT B 114 >PHE~D 110 44.55 -29.96 6.48 43.77 -30.90 3.97 44.16 -30.43 5.22 3 0 20.44 -999 ? O ACT B 114 >LYS~D 111 47.05 -26.68 10.91 47.67 -27.80 17.12 47.36 -27.24 14.02 2 0 17.09 -999 ? OXT ACT B 114 >GLY~D 112 49.64 -24.65 9.04 48.99 -24.84 8.65 49.31 -24.75 8.84 1 0 22.83 -999 ? O ACT B 114 >LEU.D 113 46.47 -24.53 5.29 46.64 -26.24 3.96 46.55 -25.39 4.63 3 0 23.13 -999 ? O ACT B 114