REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 13-FEB-06 2G0I COMPND HYPOTHETICAL PROTEIN SMU.848; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; SOURCE 3 ORGANISM_TAXID: 1309; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET28(A) AUTHOR H.-F.HOU,Z.-Q.GAO,L.-F.LI,Y.-H.LIANG,X.-D.SU,Y.-H.DONG HET MSE A 1 8 HET MSE A 41 8 HET MSE A 59 8 HET MSE A 67 8 HET MSE A 109 8 HET MSE B 1 8 HET MSE B 41 8 HET MSE B 59 8 HET MSE B 67 8 HET MSE B 109 8 HET CA A1001 1 HET CA B1002 1 HET PEG A2001 7 HET PEG B2002 7 HET PEG B2003 7 SITE 1 AC1 2 GLU A 98 PEG A2001 SITE 1 AC2 2 GLU B 98 PEG B2002 SITE 1 AC3 5 ALA A 97 GLU A 98 PRO A 101 CA A1001 SITE 1 AC4 5 TYR A 73 ALA B 97 GLU B 98 PRO B 101 SITE 1 AC5 4 ILE A 31 HOH A2021 SER B 37 THR B 38 >SER.A 0 -18.32 -11.80 39.05 -16.04 -11.32 39.73 -17.18 -11.56 39.39 2 0 14.71 -999 ? O1 PEG B2003 >MET?A 1 -19.49 -11.55 35.40 -22.42 -11.87 33.53 -20.96 -11.71 34.46 2 0 9.97 -999 ? C1 PEG A2001 >ILE^A 2 -17.33 -13.41 31.45 -16.15 -14.16 31.00 -16.74 -13.78 31.22 3 0 10.82 -999 ? C1 PEG B2003 >GLN^A 3 -20.76 -8.48 30.76 -20.61 -6.72 31.96 -20.69 -7.60 31.36 2 0 14.03 -999 ? C1 PEG A2001 >ALA^A 4 -18.64 -10.68 25.55 -18.50 -12.14 25.16 -18.57 -11.41 25.36 2 0 12.38 -999 ? C1 PEG A2001 >THR^A 5 -19.56 -8.32 22.72 -20.17 -6.28 23.13 -19.87 -7.30 22.92 2 0 15.10 -999 ? O1 PEG A2001 >PHE^A 6 -19.07 -12.04 19.47 -18.07 -14.29 20.88 -18.57 -13.16 20.17 3 0 14.20 -999 ? C1 PEG A2001 >ILE^A 7 -18.58 -5.84 16.06 -19.51 -4.86 16.31 -19.05 -5.35 16.19 3 0 19.59 -999 ? O1 PEG A2001 >ARG^A 8 -22.63 -11.55 11.44 -21.49 -14.30 12.11 -22.06 -12.92 11.78 2 0 17.40 -999 ? CA CA A1001 >ARG^A 9 -17.92 -3.27 10.91 -16.40 -3.09 13.61 -17.16 -3.18 12.26 2 0 23.91 -999 ? O1 PEG A2001 >LYS.A 10 -21.43 -7.28 6.26 -19.99 -2.17 7.33 -20.71 -4.72 6.79 2 0 26.99 -999 ? O1 PEG A2001 >GLY.A 11 -21.95 -10.87 7.44 -21.33 -10.48 7.71 -21.64 -10.67 7.58 1 0 22.07 -999 ? CA CA A1001 >ILE^A 12 -17.16 -11.31 7.89 -16.34 -10.87 6.93 -16.75 -11.09 7.41 3 0 24.62 -999 ? CA CA A1001 >LEU^A 13 -17.02 -12.70 13.29 -18.46 -13.71 14.51 -17.74 -13.21 13.90 3 0 18.75 -999 ? CA CA A1001 >GLU^A 14 -15.45 -7.36 10.85 -15.33 -5.53 9.81 -15.39 -6.45 10.33 2 0 25.75 -999 ? O1 PEG A2001 >SER^A 15 -14.21 -8.14 16.70 -15.25 -5.93 17.19 -14.73 -7.04 16.94 2 0 21.14 -999 ? O1 PEG A2001 >VAL^A 16 -14.87 -9.47 20.15 -14.56 -11.48 21.03 -14.71 -10.48 20.59 3 0 17.92 -999 ? C1 PEG A2001 >GLU^A 17 -14.61 -5.23 24.51 -15.43 -3.28 24.45 -15.02 -4.26 24.48 2 0 20.10 -999 ? C1 PEG A2001 >LEU^A 18 -13.90 -10.76 26.72 -14.16 -12.37 25.32 -14.03 -11.56 26.02 3 0 15.09 -999 ? C1 PEG B2003 >THR^A 19 -14.60 -7.97 30.22 -15.86 -6.22 29.97 -15.23 -7.09 30.09 2 0 17.40 -999 ? C1 PEG A2001 >GLY.A 20 -14.40 -9.93 33.49 -13.82 -10.08 32.97 -14.11 -10.01 33.23 1 0 14.96 -999 ? C1 PEG B2003 >HIS.A 21 -9.66 -11.83 31.16 -7.90 -10.69 31.12 -8.78 -11.26 31.14 3 0 16.23 -999 ? C1 PEG B2003 >ALA.A 22 -9.61 -11.57 35.52 -8.52 -10.48 35.41 -9.07 -11.03 35.47 2 0 17.13 -999 ? C1 PEG B2003 >SER.A 24 -12.33 -13.11 41.22 -10.91 -12.04 42.92 -11.62 -12.57 42.07 2 0 17.49 -999 ? O1 PEG B2003 >GLY.A 25 -15.42 -15.19 42.04 -14.71 -15.60 42.28 -15.06 -15.39 42.16 1 0 12.96 -999 ? O1 PEG B2003 >GLU~A 26 -18.91 -18.64 42.47 -20.88 -19.31 42.77 -19.90 -18.98 42.62 2 0 10.48 -999 ? O1 PEG B2003 >TYR~A 27 -14.90 -24.31 42.27 -14.00 -26.56 40.85 -14.45 -25.43 41.56 3 0 9.22 -999 ? O1 PEG B2003 >GLY~A 28 -17.99 -21.92 39.59 -17.39 -21.34 39.70 -17.69 -21.63 39.64 1 0 6.46 -999 ? O1 PEG B2003 >PHE~A 29 -16.52 -16.10 37.98 -15.88 -14.02 36.22 -16.20 -15.06 37.10 3 0 10.36 -999 ? O1 PEG B2003 >ASP~A 30 -12.34 -20.31 39.33 -11.75 -18.93 40.82 -12.05 -19.62 40.08 2 0 11.64 -999 ? C1 PEG B2003 >ILE~A 31 -15.15 -23.81 36.47 -14.37 -25.06 36.26 -14.76 -24.43 36.37 3 0 -4.94 -999 ? C1 PEG B2003s >VAL~A 32 -16.16 -20.45 33.60 -18.17 -19.61 33.53 -17.17 -20.03 33.56 3 0 4.54 -999 ? C1 PEG B2003 >CYH~A 33 -13.26 -18.01 33.48 -11.40 -16.21 34.23 -12.33 -17.11 33.85 2 0 10.72 -999 ? C1 PEG B2003 >ALA~A 34 -10.87 -20.87 32.55 -10.65 -22.13 33.42 -10.76 -21.50 32.98 2 0 7.46 -999 ? O2 PEG B2003 >ALA~A 35 -13.26 -21.98 29.72 -14.71 -22.44 29.86 -13.99 -22.21 29.79 2 0 4.47 -999 ? O2 PEG B2003 >VAL~A 36 -13.47 -18.42 28.30 -14.73 -16.62 28.72 -14.10 -17.52 28.51 3 0 9.07 -999 ? C1 PEG B2003 >SER~A 37 -9.67 -17.81 28.57 -9.20 -16.58 30.64 -9.44 -17.19 29.61 2 0 12.09 -999 ? C1 PEG B2003 >THR~A 38 -8.95 -21.12 26.90 -8.78 -23.13 27.67 -8.87 -22.13 27.29 2 0 9.35 -999 ? O2 PEG B2003 >LEU~A 39 -12.86 -20.33 24.09 -14.34 -21.91 23.91 -13.60 -21.12 24.00 3 0 9.19 -999 ? C3 PEG B2003 >SER~A 40 -10.00 -16.89 23.63 -11.41 -15.57 25.07 -10.71 -16.23 24.35 2 0 13.43 -999 ? O2 PEG B2003 >MET?A 41 -6.39 -17.87 23.59 -4.63 -15.26 24.93 -5.51 -16.57 24.26 2 0 17.11 -999 ? O1 PEG B2002 >ASN~A 42 -7.85 -22.02 21.46 -7.56 -23.56 20.01 -7.70 -22.79 20.74 2 0 14.52 -999 ? C3 PEG B2003 >LEU~A 43 -9.96 -17.45 19.01 -11.03 -16.36 17.45 -10.50 -16.91 18.23 3 0 16.97 -999 ? C3 PEG B2003 >VAL~A 44 -5.74 -16.05 18.71 -5.04 -14.40 19.99 -5.39 -15.23 19.35 3 0 19.08 -999 ? O1 PEG B2002 >ASN~A 45 -2.96 -19.90 19.51 -1.93 -19.02 21.16 -2.45 -19.46 20.33 2 0 13.73 -999 ? O1 PEG B2002 >ALA~A 46 -5.29 -20.84 15.78 -6.67 -21.55 16.01 -5.98 -21.20 15.89 2 0 18.56 -999 ? C3 PEG B2003 >LEU~A 47 -6.29 -16.25 14.17 -8.39 -15.72 13.89 -7.34 -15.99 14.03 3 0 21.88 -999 ? C3 PEG B2003 >VAL~A 49 -0.81 -20.64 13.26 -0.04 -22.05 14.77 -0.42 -21.35 14.02 3 0 16.02 -999 ? CA CA B1002 >LEU~A 50 -4.54 -23.04 11.81 -4.06 -24.91 12.83 -4.30 -23.98 12.32 3 0 18.52 -999 ? CA CA B1002 >ALA~A 51 -5.26 -19.32 9.24 -6.62 -18.85 9.77 -5.94 -19.08 9.50 2 0 23.59 -999 ? CA CA B1002 >ASP.A 52 -2.05 -17.27 6.89 -0.38 -16.21 6.11 -1.21 -16.74 6.50 2 0 24.46 -999 ? O1 PEG B2002 >CYH.A 53 -3.99 -14.24 10.25 -6.51 -13.04 10.75 -5.25 -13.64 10.50 2 0 25.46 -999 ? O1 PEG B2002 >THR.A 54 -2.24 -11.47 12.22 -1.43 -9.50 11.62 -1.84 -10.49 11.92 2 0 24.54 -999 ? O1 PEG B2002 >VAL.A 55 -4.54 -10.46 15.10 -5.93 -11.56 16.48 -5.24 -11.01 15.79 3 0 23.13 -999 ? O1 PEG B2002 >SER^A 56 -4.80 -7.12 16.84 -5.40 -4.83 17.27 -5.10 -5.97 17.05 2 0 27.14 -999 ? O1 PEG B2002 >LEU^A 57 -4.56 -9.28 20.86 -5.20 -10.67 22.43 -4.88 -9.97 21.65 3 0 21.58 -999 ? O1 PEG B2002 >GLN^A 58 -6.45 -3.45 22.17 -8.38 -2.63 21.65 -7.41 -3.04 21.91 2 0 26.34 -999 ? C1 PEG B2003 >MET?A 59 -5.47 -7.05 27.01 -4.59 -11.18 26.61 -5.03 -9.11 26.81 2 0 19.82 -999 ? O2 PEG B2003 >ASP^A 60 -5.40 -4.16 30.61 -7.36 -3.38 30.96 -6.38 -3.77 30.79 2 0 23.70 -999 ? C1 PEG B2003 >GLU.A 61 -3.95 -8.85 34.10 -5.28 -10.35 33.41 -4.61 -9.60 33.76 2 0 19.08 -999 ? C1 PEG B2003 >ASP.A 63 -11.50 -2.39 37.13 -13.46 -2.26 37.99 -12.48 -2.33 37.56 2 0 23.22 -999 ? C1 PEG B2003 >GLY.A 64 -12.15 -7.23 36.15 -11.45 -6.96 35.85 -11.80 -7.10 36.00 1 0 18.50 -999 ? C1 PEG B2003 >GLY.A 65 -9.86 -7.46 33.11 -10.61 -7.04 33.04 -10.23 -7.25 33.07 1 0 18.86 -999 ? C1 PEG B2003 >TYR^A 66 -10.60 -4.44 27.95 -11.26 -3.41 25.42 -10.93 -3.92 26.69 3 0 22.56 -999 ? C1 PEG B2003 >MET?A 67 -9.62 -8.23 26.17 -8.99 -12.36 25.37 -9.30 -10.29 25.77 2 0 16.86 -999 ? C1 PEG B2003 >LYS^A 68 -10.36 -7.13 22.60 -13.43 -2.53 19.68 -11.90 -4.83 21.14 2 0 23.30 -999 ? O1 PEG A2001 >ILE^A 69 -9.77 -10.75 19.41 -9.46 -12.12 19.42 -9.62 -11.44 19.42 3 0 20.23 -999 ? C3 PEG B2003 >ASP^A 70 -9.86 -5.53 16.91 -10.88 -4.17 15.65 -10.37 -4.85 16.28 2 0 25.92 -999 ? O1 PEG A2001 >LEU.A 71 -10.29 -9.42 12.33 -9.50 -11.34 13.01 -9.89 -10.38 12.67 3 0 25.14 -999 ? C3 PEG B2003 >SER.A 72 -11.42 -4.87 11.47 -12.93 -4.20 13.23 -12.17 -4.53 12.35 2 0 25.71 -999 ? O1 PEG A2001 >TYR.A 73 -8.12 -1.41 10.87 -9.66 0.82 11.59 -8.89 -0.30 11.23 3 0 -31.47 -999 ? O1 PEG A2001s >ILE.A 74 -6.80 -8.33 9.92 -5.41 -8.40 10.41 -6.10 -8.36 10.16 3 0 28.30 -999 ? O1 PEG B2002 >THR.A 75 -6.45 -7.77 5.23 -4.76 -8.32 3.95 -5.61 -8.04 4.59 2 0 31.76 -999 ? O1 PEG B2002 >ASN.A 76 -6.69 -12.45 4.90 -5.54 -13.05 6.59 -6.12 -12.75 5.75 2 0 27.74 -999 ? O1 PEG B2002 >LYS.A 77 -10.44 -10.90 7.82 -13.04 -5.00 7.61 -11.74 -7.95 7.72 2 0 28.85 -999 ? O1 PEG A2001 >SER.A 78 -13.07 -12.34 5.42 -12.90 -11.48 3.24 -12.98 -11.91 4.33 2 0 29.96 -999 ? CA CA A1001 >ASP~A 79 -9.53 -15.68 5.14 -8.10 -15.06 3.67 -8.82 -15.37 4.41 2 0 30.35 -999 ? CA CA B1002 >GLU~A 80 -13.74 -20.99 4.34 -13.41 -22.52 2.91 -13.57 -21.76 3.62 2 0 27.45 -999 ? O4 PEG B2003 >LYS~A 81 -10.43 -20.23 7.61 -6.19 -24.16 5.61 -8.31 -22.20 6.61 2 0 24.71 -999 ? CA CA B1002 >VAL~A 82 -10.40 -17.01 9.61 -9.44 -15.00 9.42 -9.92 -16.00 9.52 3 0 24.54 -999 ? C3 PEG B2003 >GLN~A 83 -14.86 -14.93 8.21 -15.33 -13.67 9.86 -15.09 -14.30 9.03 2 0 23.05 -999 ? CA CA A1001 >LEU~A 84 -13.95 -21.75 9.86 -14.60 -23.80 10.09 -14.27 -22.77 9.97 3 0 20.51 -999 ? O4 PEG B2003 >LEU~A 85 -10.79 -19.89 13.57 -9.21 -21.36 13.32 -10.00 -20.63 13.45 3 0 19.34 -999 ? O4 PEG B2003 >PHE~A 86 -14.10 -14.46 14.77 -14.06 -12.14 16.40 -14.08 -13.30 15.58 3 0 20.17 -999 ? C3 PEG B2003 >GLU~A 87 -18.57 -18.33 12.01 -20.23 -17.06 12.53 -19.40 -17.70 12.27 2 0 17.34 -999 ? CA CA A1001 >ALA~A 88 -16.29 -21.70 16.40 -15.07 -22.59 16.11 -15.68 -22.14 16.26 2 0 14.78 -999 ? O4 PEG B2003 >PHE~A 89 -14.04 -17.23 20.11 -13.92 -15.61 22.41 -13.98 -16.42 21.26 3 0 14.08 -999 ? C3 PEG B2003 >LEU~A 90 -19.17 -16.84 17.72 -21.00 -15.65 17.70 -20.09 -16.24 17.71 3 0 13.92 -999 ? CA CA A1001 >LEU~A 91 -20.01 -22.15 18.35 -21.38 -23.83 17.98 -20.69 -22.99 18.17 3 0 12.97 -999 ? O4 PEG B2003 >GLY~A 92 -18.31 -21.80 22.45 -18.72 -21.11 22.30 -18.51 -21.45 22.37 1 0 9.36 -999 ? C3 PEG B2003 >ILE~A 93 -18.50 -17.00 23.59 -17.72 -16.43 24.76 -18.11 -16.72 24.17 3 0 11.55 -999 ? C1 PEG B2003 >THR~A 94 -22.68 -18.69 23.14 -23.93 -18.18 21.39 -23.30 -18.44 22.27 2 0 8.47 -999 ? CA CA A1001 >ASN~A 95 -21.88 -23.40 24.41 -22.32 -25.10 25.62 -22.10 -24.25 25.01 2 0 7.12 -999 ? O4 PEG B2003 >LEU~A 96 -19.94 -20.22 28.14 -18.08 -21.27 28.57 -19.01 -20.75 28.35 3 0 5.81 -999 ? C1 PEG B2003 >ALA~A 97 -23.82 -17.88 27.92 -23.98 -16.88 26.75 -23.90 -17.38 27.33 2 0 -5.56 -999 ? C1 PEG A2001s >GLU~A 98 -27.16 -20.48 25.10 -28.97 -19.42 25.39 -28.07 -19.95 25.25 2 0 2.29 -999 ? CA CA A1001s >ASN~A 99 -24.23 -23.83 29.86 -24.62 -25.28 28.37 -24.42 -24.55 29.11 2 0 7.66 -999 ? O1 PEG B2003 >SER~A 100 -23.99 -20.35 32.61 -22.13 -21.83 33.13 -23.06 -21.09 32.87 2 0 3.90 -999 ? O1 PEG B2003 >PRO.A 101 -27.96 -18.58 32.49 -25.85 -17.79 32.40 -26.91 -18.19 32.44 3 0 -4.29 -999 ? C2 PEG A2001s >GLU.A 102 -24.41 -18.40 37.33 -24.92 -20.20 36.28 -24.67 -19.30 36.80 2 0 7.49 -999 ? O1 PEG B2003 >PHE.A 103 -20.75 -17.67 36.57 -20.83 -18.87 39.10 -20.79 -18.27 37.84 3 0 7.52 -999 ? O1 PEG B2003 >VAL^A 104 -21.63 -14.98 31.20 -20.35 -16.27 29.93 -20.99 -15.62 30.56 3 0 8.60 -999 ? C1 PEG A2001 >THR^A 105 -23.59 -12.52 29.06 -24.89 -11.07 29.94 -24.24 -11.80 29.50 2 0 7.70 -999 ? C1 PEG A2001 >ALA^A 106 -23.17 -12.27 25.27 -23.07 -13.57 24.50 -23.12 -12.92 24.88 2 0 8.29 -999 ? C1 PEG A2001 >LYS^A 107 -24.09 -9.54 22.80 -23.65 -3.96 24.23 -23.87 -6.75 23.51 2 0 14.69 -999 ? O1 PEG A2001 >ILE^A 108 -24.24 -11.38 18.44 -24.07 -12.59 18.28 -24.15 -11.99 18.36 3 0 12.04 -999 ? O1 PEG A2001 >MET?A 109 -24.23 -6.83 17.16 -23.32 -3.96 20.03 -23.78 -5.39 18.59 2 0 16.34 -999 ? O1 PEG A2001 >THR^A 110 -24.52 -6.43 13.42 -26.28 -7.43 12.69 -25.40 -6.93 13.06 2 0 18.02 -999 ? CA CA A1001 >GLN^A 111 -22.44 -2.28 14.16 -20.85 -1.66 15.42 -21.65 -1.97 14.79 2 0 21.51 -999 ? O1 PEG A2001 >SER.B 0 -4.49 -37.15 38.21 -5.08 -35.61 39.96 -4.79 -36.38 39.09 2 0 16.90 -999 ? C4 PEG B2002 >MET?B 1 -3.33 -36.60 34.65 -0.64 -35.99 32.77 -1.99 -36.29 33.71 2 0 9.59 -999 ? C4 PEG B2002 >ILE^B 2 -5.66 -34.51 30.86 -6.58 -33.58 30.66 -6.12 -34.05 30.76 3 0 12.60 -999 ? O4 PEG B2003 >GLN^B 3 -2.42 -39.52 30.10 -2.42 -41.28 31.35 -2.42 -40.40 30.72 2 0 13.79 -999 ? C4 PEG B2002 >ALA^B 4 -4.61 -37.18 24.90 -4.76 -35.73 24.51 -4.69 -36.46 24.71 2 0 12.24 -999 ? C4 PEG B2002 >THR^B 5 -3.73 -39.49 21.93 -3.15 -41.58 22.33 -3.44 -40.53 22.13 2 0 15.06 -999 ? O4 PEG B2002 >PHE^B 6 -4.25 -35.63 18.90 -5.30 -33.50 20.44 -4.78 -34.57 19.67 3 0 14.06 -999 ? C4 PEG B2002 >ILE^B 7 -4.68 -41.68 15.29 -4.71 -43.09 15.30 -4.70 -42.39 15.30 3 0 19.82 -999 ? O4 PEG B2002 >ARG^B 8 -0.83 -35.82 10.68 -1.93 -33.11 11.68 -1.38 -34.46 11.18 2 0 17.27 -999 ? CA CA B1002 >ARG^B 9 -5.44 -44.19 10.09 -7.02 -44.36 12.75 -6.23 -44.28 11.42 2 0 23.79 -999 ? O4 PEG B2002 >LYS.B 10 -1.99 -39.94 5.49 -0.05 -44.29 3.04 -1.02 -42.11 4.26 2 0 28.13 -999 ? CA CA B1002 >GLY.B 11 -1.60 -36.38 6.74 -2.22 -36.78 7.03 -1.91 -36.58 6.88 1 0 22.11 -999 ? CA CA B1002 >ILE^B 12 -6.41 -36.04 7.27 -7.27 -36.56 6.33 -6.84 -36.30 6.80 3 0 24.72 -999 ? CA CA B1002 >LEU^B 13 -6.51 -34.84 12.72 -4.98 -33.86 13.90 -5.75 -34.35 13.31 3 0 18.82 -999 ? O4 PEG B2002 >GLU^B 14 -7.72 -40.18 10.13 -8.30 -41.79 8.90 -8.01 -40.98 9.51 2 0 25.81 -999 ? O4 PEG B2002 >SER^B 15 -9.16 -39.49 15.93 -8.11 -41.66 16.33 -8.63 -40.58 16.13 2 0 20.57 -999 ? O4 PEG B2003 >VAL^B 16 -8.43 -38.27 19.43 -8.70 -36.26 20.29 -8.57 -37.27 19.86 3 0 15.53 -999 ? O4 PEG B2003 >GLU^B 17 -8.67 -42.47 23.80 -7.95 -44.48 23.69 -8.31 -43.48 23.74 2 0 19.22 -999 ? O4 PEG B2003 >LEU^B 18 -9.21 -37.09 26.16 -9.09 -35.42 24.85 -9.15 -36.25 25.51 3 0 11.83 -999 ? O4 PEG B2003 >THR^B 19 -8.63 -39.92 29.57 -7.43 -41.72 29.21 -8.03 -40.82 29.39 2 0 16.39 -999 ? O4 PEG B2003 >GLY.B 20 -8.55 -38.17 33.00 -9.08 -37.90 32.50 -8.81 -38.04 32.75 1 0 13.48 -999 ? O4 PEG B2003 >HIS.B 21 -11.59 -35.81 29.96 -12.58 -37.49 29.21 -12.09 -36.65 29.58 3 0 9.56 -999 ? O4 PEG B2003 >ALA.B 22 -13.45 -35.76 34.31 -14.03 -37.13 34.56 -13.74 -36.45 34.43 2 0 10.36 -999 ? C4 PEG B2003 >GLY.B 23 -11.52 -34.07 37.14 -11.49 -34.90 37.06 -11.51 -34.48 37.10 1 0 10.56 -999 ? C4 PEG B2003 >SER.B 24 -9.88 -35.35 40.32 -7.72 -34.26 40.45 -8.80 -34.81 40.38 2 0 15.05 -999 ? C4 PEG B2003 >GLY.B 25 -11.01 -32.87 42.99 -10.28 -32.75 42.62 -10.64 -32.81 42.80 1 0 14.27 -999 ? C2 PEG B2003 >GLU~B 26 -6.16 -32.66 43.57 -5.34 -34.32 42.59 -5.75 -33.49 43.08 2 0 17.91 -999 ? O2 PEG B2003 >TYR~B 27 -8.19 -24.57 42.59 -8.72 -22.12 41.34 -8.46 -23.34 41.97 3 0 13.40 -999 ? C1 PEG B2003 >GLY~B 28 -5.19 -26.62 39.73 -5.79 -27.20 39.75 -5.49 -26.91 39.74 1 0 14.17 -999 ? O2 PEG B2003 >PHE~B 29 -6.26 -32.33 37.47 -7.01 -34.41 35.76 -6.63 -33.37 36.61 3 0 13.33 -999 ? C4 PEG B2003 >ASP~B 30 -10.72 -29.17 38.90 -10.74 -31.13 39.77 -10.73 -30.15 39.33 2 0 11.37 -999 ? C2 PEG B2003 >ILE~B 31 -8.14 -24.60 36.65 -8.99 -23.50 36.61 -8.57 -24.05 36.63 3 0 9.82 -999 ? O2 PEG B2003 >VAL~B 32 -7.02 -27.59 33.47 -4.94 -28.28 33.20 -5.98 -27.93 33.33 3 0 11.10 -999 ? O2 PEG B2003 >CYH~B 33 -9.83 -30.15 33.15 -9.47 -32.30 34.84 -9.65 -31.22 33.99 2 0 9.84 -999 ? C4 PEG B2003 >ALA~B 34 -12.29 -27.34 32.52 -12.53 -26.18 33.47 -12.41 -26.76 32.99 2 0 4.64 -999 ? O2 PEG B2003 >ALA~B 35 -9.96 -26.03 29.75 -8.50 -25.64 29.95 -9.23 -25.83 29.85 2 0 8.44 -999 ? O2 PEG B2003 >VAL~B 36 -9.74 -29.50 28.14 -8.40 -31.22 28.37 -9.07 -30.36 28.26 3 0 8.61 -999 ? O4 PEG B2003 >SER~B 37 -13.50 -30.16 28.32 -13.76 -31.55 30.19 -13.63 -30.85 29.25 2 0 -4.72 -999 ? O4 PEG B2003s >THR~B 38 -14.33 -26.74 26.85 -14.43 -24.77 27.69 -14.38 -25.76 27.27 2 0 -4.31 -999 ? C3 PEG B2003s >LEU~B 39 -10.50 -27.48 23.90 -9.07 -25.80 23.77 -9.78 -26.64 23.83 3 0 9.68 -999 ? O4 PEG B2003 >SER~B 40 -13.24 -30.95 23.50 -11.93 -32.52 24.66 -12.59 -31.73 24.08 2 0 8.16 -999 ? O4 PEG B2003 >MET?B 41 -16.88 -30.11 23.44 -18.60 -32.62 24.71 -17.74 -31.37 24.07 2 0 6.13 -999 ? O4 PEG B2003 >ASN~B 42 -15.54 -25.88 21.48 -16.00 -24.28 20.16 -15.77 -25.08 20.82 2 0 10.30 -999 ? O4 PEG B2003 >LEU~B 43 -13.43 -30.28 18.81 -12.46 -31.28 17.20 -12.94 -30.78 18.00 3 0 12.36 -999 ? O4 PEG B2003 >VAL~B 44 -17.69 -31.75 18.64 -18.37 -33.47 19.89 -18.03 -32.61 19.26 3 0 10.79 -999 ? O4 PEG B2003 >ASN~B 45 -20.51 -27.95 19.63 -21.35 -28.92 21.38 -20.93 -28.43 20.50 2 0 8.85 -999 ? O4 PEG B2003 >ALA~B 46 -18.26 -26.86 15.83 -16.87 -26.16 16.00 -17.57 -26.51 15.92 2 0 13.59 -999 ? O4 PEG B2003 >LEU~B 47 -17.26 -31.34 14.01 -15.18 -31.90 13.66 -16.22 -31.62 13.83 3 0 15.81 -999 ? O4 PEG B2003 >VAL~B 49 -22.76 -26.90 13.39 -23.57 -25.48 14.92 -23.17 -26.19 14.16 3 0 16.15 -999 ? CA CA A1001 >LEU~B 50 -19.02 -24.53 11.89 -19.33 -22.74 13.06 -19.18 -23.63 12.48 3 0 17.69 -999 ? O4 PEG B2003 >ALA~B 51 -18.29 -28.17 9.22 -17.00 -28.75 9.84 -17.64 -28.46 9.53 2 0 19.49 -999 ? O4 PEG B2003 >ASP.B 52 -21.39 -30.03 6.82 -22.77 -31.26 5.81 -22.08 -30.64 6.31 2 0 24.24 -999 ? O4 PEG B2003 >CYH.B 53 -19.64 -33.35 10.08 -17.03 -34.49 10.54 -18.33 -33.92 10.31 2 0 19.65 -999 ? O4 PEG B2003 >THR.B 54 -21.29 -35.65 12.60 -23.37 -35.92 13.29 -22.33 -35.79 12.95 2 0 18.53 -999 ? O4 PEG B2003 >VAL.B 55 -18.65 -37.45 14.51 -17.60 -35.90 15.71 -18.12 -36.68 15.11 3 0 16.29 -999 ? O4 PEG B2003 >SER^B 56 -18.67 -40.78 16.18 -17.98 -43.06 16.58 -18.32 -41.92 16.38 2 0 19.17 -999 ? O4 PEG B2003 >LEU^B 57 -18.85 -38.61 20.19 -18.30 -37.35 21.95 -18.57 -37.98 21.07 3 0 12.43 -999 ? O4 PEG B2003 >GLN^B 58 -17.30 -44.64 23.75 -19.41 -45.03 23.98 -18.36 -44.84 23.86 2 0 17.24 -999 ? O4 PEG B2003 >MET?B 59 -17.79 -40.75 26.34 -18.62 -36.60 25.91 -18.20 -38.68 26.13 2 0 8.63 -999 ? O4 PEG B2003 >ASP^B 60 -17.89 -43.42 30.19 -15.92 -44.27 30.31 -16.90 -43.84 30.25 2 0 15.62 -999 ? O4 PEG B2003 >GLU~B 61 -19.12 -38.78 33.18 -18.13 -37.00 32.57 -18.62 -37.89 32.87 2 0 8.88 -999 ? O4 PEG B2003 >ASP~B 63 -11.65 -45.32 36.37 -13.02 -46.95 36.09 -12.34 -46.14 36.23 2 0 19.91 -999 ? O4 PEG B2003 >GLY~B 64 -11.18 -40.43 35.51 -11.83 -40.72 35.13 -11.50 -40.58 35.32 1 0 14.60 -999 ? C4 PEG B2003 >GLY.B 65 -13.21 -40.11 32.31 -12.56 -40.63 32.31 -12.89 -40.37 32.31 1 0 12.49 -999 ? O4 PEG B2003 >TYR^B 66 -12.77 -43.45 27.28 -12.10 -44.44 24.75 -12.44 -43.94 26.01 3 0 16.34 -999 ? O4 PEG B2003 >MET?B 67 -13.66 -39.66 25.44 -14.17 -35.44 24.75 -13.92 -37.55 25.10 2 0 8.74 -999 ? O4 PEG B2003 >LYS^B 68 -12.94 -40.63 21.91 -10.06 -45.25 18.80 -11.50 -42.94 20.35 2 0 20.92 -999 ? O4 PEG B2003 >ILE^B 69 -13.52 -37.04 18.74 -13.72 -35.74 18.91 -13.62 -36.39 18.82 3 0 13.54 -999 ? O4 PEG B2003 >ASP^B 70 -13.56 -42.18 16.17 -12.44 -43.52 14.94 -13.00 -42.85 15.55 2 0 21.22 -999 ? O4 PEG B2003 >LEU.B 71 -13.07 -38.19 11.73 -13.74 -36.17 12.14 -13.40 -37.18 11.94 3 0 19.74 -999 ? O4 PEG B2003 >SER.B 72 -12.06 -42.72 10.71 -10.61 -43.41 12.48 -11.34 -43.06 11.60 2 0 23.35 -999 ? O4 PEG B2003 >TYR.B 73 -15.40 -46.09 10.22 -13.89 -48.32 11.05 -14.64 -47.21 10.63 3 0 -26.42 -999 ? O4 PEG B2003s >ILE.B 74 -16.78 -39.12 9.10 -18.02 -39.19 9.72 -17.40 -39.16 9.41 3 0 22.47 -999 ? O4 PEG B2003 >THR.B 75 -16.62 -39.81 4.37 -18.18 -40.97 3.33 -17.40 -40.39 3.85 2 0 28.73 -999 ? O4 PEG B2003 >ASN.B 76 -16.90 -35.01 4.40 -18.02 -34.43 6.12 -17.46 -34.72 5.26 2 0 23.89 -999 ? O4 PEG B2003 >LYS.B 77 -13.11 -36.51 7.32 -10.61 -42.26 6.72 -11.86 -39.39 7.02 2 0 27.21 -999 ? O4 PEG B2003 >SER.B 78 -10.61 -34.92 4.88 -11.23 -35.54 2.64 -10.92 -35.23 3.76 2 0 28.23 -999 ? O4 PEG B2003 >ASP~B 79 -14.12 -31.44 4.95 -15.54 -32.00 3.54 -14.83 -31.72 4.24 2 0 26.06 -999 ? O4 PEG B2003 >GLU~B 80 -9.74 -26.27 4.08 -9.78 -24.63 2.72 -9.76 -25.45 3.40 2 0 28.00 -999 ? O4 PEG B2003 >LYS~B 81 -13.27 -27.12 7.60 -17.56 -23.53 5.05 -15.41 -25.33 6.32 2 0 24.83 -999 ? O4 PEG B2003 >VAL~B 82 -13.22 -30.45 9.42 -14.18 -32.47 9.26 -13.70 -31.46 9.34 3 0 20.52 -999 ? O4 PEG B2003 >GLN~B 83 -8.60 -32.34 7.87 -8.11 -33.73 9.38 -8.36 -33.04 8.63 2 0 22.59 -999 ? O4 PEG B2003 >LEU~B 84 -9.60 -25.70 9.76 -8.83 -23.67 10.10 -9.22 -24.69 9.93 3 0 21.47 -999 ? O4 PEG B2003 >LEU~B 85 -12.73 -27.78 13.51 -14.31 -26.32 13.35 -13.52 -27.05 13.43 3 0 16.47 -999 ? O4 PEG B2003 >PHE~B 86 -9.38 -33.21 14.35 -9.40 -35.62 15.82 -9.39 -34.41 15.09 3 0 17.32 -999 ? O4 PEG B2003 >GLU~B 87 -5.10 -29.50 11.76 -3.27 -30.54 11.89 -4.19 -30.02 11.82 2 0 17.51 -999 ? CA CA B1002 >ALA~B 88 -7.16 -26.01 16.22 -8.36 -25.17 15.98 -7.76 -25.59 16.10 2 0 16.55 -999 ? O4 PEG B2003 >PHE~B 89 -9.29 -30.51 19.98 -9.48 -32.13 22.26 -9.38 -31.32 21.12 3 0 11.80 -999 ? O4 PEG B2003 >LEU~B 90 -4.15 -30.91 17.39 -2.33 -32.05 17.28 -3.24 -31.48 17.33 3 0 13.86 -999 ? CA CA B1002 >LEU~B 91 -3.37 -25.59 17.96 -1.95 -23.93 17.71 -2.66 -24.76 17.84 3 0 13.60 -999 ? CA CA B1002 >GLY~B 92 -5.06 -26.04 22.12 -4.64 -26.71 21.94 -4.85 -26.38 22.03 1 0 13.28 -999 ? C4 PEG B2002 >ILE~B 93 -4.76 -30.81 23.30 -5.55 -31.34 24.45 -5.15 -31.08 23.88 3 0 11.77 -999 ? C4 PEG B2002 >THR~B 94 -0.61 -29.12 22.75 0.55 -29.62 20.96 -0.03 -29.37 21.86 2 0 8.50 -999 ? CA CA B1002 >ASN~B 95 -1.16 -24.31 23.77 -0.16 -23.55 22.03 -0.66 -23.93 22.90 2 0 10.07 -999 ? O1 PEG B2002 >LEU~B 96 -3.39 -27.57 27.75 -5.26 -26.49 28.15 -4.33 -27.03 27.95 3 0 10.85 -999 ? C4 PEG B2002 >ALA~B 97 0.58 -29.83 27.51 0.73 -30.90 26.42 0.66 -30.36 26.97 2 0 -5.38 -999 ? C4 PEG B2002s >GLU~B 98 3.98 -26.85 24.71 5.74 -27.99 25.05 4.86 -27.42 24.88 2 0 2.35 -999 ? CA CA B1002s >ASN~B 99 0.85 -23.90 29.59 1.20 -22.57 27.92 1.02 -23.24 28.76 2 0 7.82 -999 ? C2 PEG B2002 >SER~B 100 0.85 -27.49 32.31 -1.03 -26.05 32.94 -0.09 -26.77 32.62 2 0 9.30 -999 ? C3 PEG B2002 >PRO.B 101 4.90 -29.11 31.92 2.79 -29.98 31.84 3.84 -29.55 31.88 3 0 -4.11 -999 ? C3 PEG B2002s >GLU.B 102 1.59 -29.80 36.90 1.85 -28.01 35.77 1.72 -28.91 36.33 2 0 8.57 -999 ? C3 PEG B2002 >PHE.B 103 -2.28 -30.33 36.03 -1.96 -29.18 38.60 -2.12 -29.76 37.32 3 0 12.15 -999 ? C3 PEG B2002 >VAL^B 104 -1.54 -32.89 30.59 -2.98 -31.62 29.48 -2.26 -32.25 30.03 3 0 8.49 -999 ? C4 PEG B2002 >THR^B 105 0.42 -35.31 28.37 1.77 -36.76 29.26 1.09 -36.03 28.82 2 0 7.36 -999 ? C4 PEG B2002 >ALA^B 106 -0.14 -35.59 24.61 -0.27 -34.25 23.81 -0.21 -34.92 24.21 2 0 8.22 -999 ? C4 PEG B2002 >LYS^B 107 0.77 -38.34 22.11 0.18 -43.97 23.67 0.47 -41.15 22.89 2 0 14.71 -999 ? O4 PEG B2002 >ILE^B 108 1.00 -36.37 17.64 0.02 -35.53 17.86 0.51 -35.95 17.75 3 0 12.13 -999 ? O4 PEG B2002 >MET?B 109 0.80 -40.79 16.33 0.09 -43.36 19.32 0.44 -42.08 17.83 2 0 15.83 -999 ? O4 PEG B2002 >THR^B 110 1.31 -40.85 12.60 2.83 -39.33 12.22 2.07 -40.09 12.41 2 0 17.32 -999 ? O4 PEG B2002 >GLN.B 111 -1.71 -45.08 13.24 -2.33 -46.09 15.02 -2.02 -45.58 14.13 2 0 21.14 -999 ? O4 PEG B2002