REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 23-MAR-07 2P92 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; SOURCE 3 ORGANISM_TAXID: 1280; SOURCE 4 STRAIN: COLA; SOURCE 5 GENE: SAV1646; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR T.E.MCGRATH,G.KISSELMAN,V.ROMANOV,J.WU-BROWN,M.SOLOVEYCHIK, AUTHOR 2 T.S.Y.CHAN,R.D.GORDON,D.THAMBIPILLAI,A.DHARAMSI,K.MANSOURY, AUTHOR 3 K.BATTAILE,A.M.EDWARDS,E.F.PAI,N.Y.CHIRGADZE HET MSE A 1 8 HET MSE A 19 8 HET MSE A 86 13 HET MSE B 1 8 HET MSE B 19 8 HET MSE B 86 13 >MET?A 1 -22.41 28.01 29.19 -24.86 24.54 28.29 -23.63 26.28 28.74 2 0 1000.00 -999 ? >ILE^A 2 -18.59 25.86 31.27 -17.79 26.17 32.27 -18.19 26.01 31.77 3 0 1000.00 -999 ? >THR^A 3 -18.80 22.78 27.94 -19.71 22.48 26.00 -19.26 22.63 26.97 2 0 1000.00 -999 ? >VAL^A 4 -16.56 19.92 29.05 -15.68 19.93 31.07 -16.12 19.92 30.06 3 0 1000.00 -999 ? >ASP^A 5 -15.44 17.41 25.09 -16.99 18.34 24.01 -16.21 17.88 24.55 2 0 1000.00 -999 ? >ILE^A 6 -15.11 13.54 29.44 -15.45 13.68 30.52 -15.28 13.61 29.98 3 0 1000.00 -999 ? >THR^A 7 -12.77 11.19 26.09 -11.99 11.42 24.08 -12.38 11.31 25.09 2 0 1000.00 -999 ? >VAL^A 8 -12.47 7.75 27.72 -13.48 7.14 29.60 -12.97 7.44 28.66 3 0 1000.00 -999 ? >ASN.A 9 -9.15 5.05 25.41 -7.98 4.29 27.02 -8.57 4.67 26.22 2 0 1000.00 -999 ? >ASP.A 10 -11.17 0.60 23.92 -12.27 1.08 22.19 -11.72 0.84 23.06 2 0 1000.00 -999 ? >GLU.A 11 -7.36 -0.52 27.05 -5.36 -0.11 26.49 -6.36 -0.32 26.77 2 0 1000.00 -999 ? >GLY.A 12 -11.44 2.84 30.41 -10.75 3.09 30.12 -11.10 2.96 30.26 1 0 1000.00 -999 ? >LYS.A 13 -8.76 5.50 30.67 -6.72 1.88 33.79 -7.74 3.69 32.23 2 0 1000.00 -999 ? >VAL^A 14 -9.51 9.25 30.57 -10.56 10.66 31.89 -10.04 9.95 31.23 3 0 1000.00 -999 ? >THR^A 15 -7.44 10.51 27.63 -7.91 9.13 26.01 -7.68 9.82 26.82 2 0 1000.00 -999 ? >ASP^A 16 -9.09 14.22 25.56 -7.55 13.50 24.30 -8.32 13.86 24.93 2 0 1000.00 -999 ? >VAL^A 17 -10.65 16.62 28.99 -11.14 16.38 31.15 -10.90 16.50 30.07 3 0 1000.00 -999 ? >ILE^A 18 -11.71 19.49 25.46 -11.22 19.41 24.10 -11.47 19.45 24.78 3 0 1000.00 -999 ? >MET?A 19 -13.23 22.78 28.55 -13.49 24.62 32.51 -13.36 23.70 30.53 2 0 1000.00 -999 ? >ASP^A 20 -14.92 25.49 25.07 -13.39 24.55 23.96 -14.15 25.02 24.51 2 0 1000.00 -999 ? >GLY.A 21 -16.23 28.80 27.99 -15.63 29.03 27.43 -15.93 28.91 27.71 1 0 1000.00 -999 ? >ILE~A 32 -21.70 30.75 40.91 -21.53 31.21 42.26 -21.62 30.98 41.58 3 0 1000.00 -999 ? >VAL~A 33 -20.35 27.86 37.75 -22.10 27.12 36.64 -21.23 27.49 37.19 3 0 1000.00 -999 ? >CYH~A 34 -17.16 29.05 36.00 -15.48 30.44 34.26 -16.32 29.74 35.13 2 0 1000.00 -999 ? >ALA~A 35 -15.41 29.60 39.36 -15.92 30.52 40.46 -15.66 30.06 39.91 2 0 1000.00 -999 ? >GLY~A 36 -16.38 26.07 40.43 -16.02 26.33 39.74 -16.20 26.20 40.09 1 0 1000.00 -999 ? >ALA~A 37 -15.45 24.39 37.14 -16.16 24.58 35.81 -15.80 24.49 36.47 2 0 1000.00 -999 ? >SER~A 38 -12.14 26.27 36.80 -12.69 28.25 35.52 -12.41 27.26 36.16 2 0 1000.00 -999 ? >ALA~A 39 -11.04 25.57 40.40 -11.80 25.94 41.66 -11.42 25.75 41.03 2 0 1000.00 -999 ? >VAL~A 40 -11.73 21.87 39.86 -13.54 20.64 40.03 -12.63 21.25 39.94 3 0 1000.00 -999 ? >LEU~A 41 -10.24 22.43 35.24 -9.35 22.31 33.24 -9.80 22.37 34.24 3 0 1000.00 -999 ? >PHE~A 42 -6.74 26.24 36.73 -6.51 28.00 34.56 -6.62 27.12 35.64 3 0 1000.00 -999 ? >GLY~A 43 -6.59 22.21 40.99 -6.60 21.85 40.22 -6.60 22.03 40.61 1 0 1000.00 -999 ? >SER~A 44 -6.69 18.74 39.49 -9.01 18.07 39.57 -7.85 18.41 39.53 2 0 1000.00 -999 ? >VAL~A 45 -3.90 19.55 37.00 -3.71 20.55 35.04 -3.81 20.05 36.02 3 0 1000.00 -999 ? >ASN~A 46 -2.05 22.04 40.75 -1.80 23.93 39.80 -1.93 22.98 40.27 2 0 1000.00 -999 ? >ALA~A 47 -2.48 17.62 41.78 -3.87 17.12 42.22 -3.18 17.37 42.00 2 0 1000.00 -999 ? >ILE~A 48 -2.04 15.36 37.42 -2.67 14.78 36.31 -2.36 15.07 36.87 3 0 1000.00 -999 ? >ILE~A 49 1.92 18.70 37.71 2.26 19.58 36.64 2.09 19.14 37.17 3 0 1000.00 -999 ? >GLY~A 50 2.49 17.64 42.14 2.21 16.95 41.85 2.35 17.30 42.00 1 0 1000.00 -999 ? >LEU~A 51 0.02 14.06 43.93 -0.82 15.27 45.56 -0.40 14.66 44.75 3 0 1000.00 -999 ? >THR~A 52 2.24 11.86 40.44 0.30 11.88 39.39 1.27 11.87 39.92 2 0 1000.00 -999 ? >SER.A 53 4.87 11.21 37.75 4.77 8.86 37.25 4.82 10.04 37.50 2 0 1000.00 -999 ? >GLU.A 54 -0.07 12.24 33.95 0.23 11.70 31.91 0.08 11.97 32.93 2 0 1000.00 -999 ? >ARG.A 55 5.04 16.45 34.85 5.44 15.31 37.70 5.24 15.88 36.27 2 0 1000.00 -999 ? >PRO.A 56 -1.25 15.96 32.91 0.37 15.72 31.35 -0.44 15.84 32.13 3 0 1000.00 -999 ? >ASP^A 57 -0.36 17.05 26.19 0.38 18.15 24.56 0.01 17.60 25.38 2 0 1000.00 -999 ? >ILE^A 58 -1.70 21.66 29.65 -1.89 21.84 30.96 -1.79 21.75 30.30 3 0 1000.00 -999 ? >ASN^A 59 -3.85 23.00 24.33 -2.57 21.62 23.32 -3.21 22.31 23.82 2 0 1000.00 -999 ? >TYR^A 60 -4.50 27.85 29.47 -5.72 29.51 31.37 -5.11 28.68 30.42 3 0 1000.00 -999 ? >ASP^A 61 -6.56 29.27 23.74 -5.46 27.81 22.69 -6.01 28.54 23.21 2 0 1000.00 -999 ? >ASP.A 62 -8.83 32.94 24.90 -8.44 33.34 22.85 -8.63 33.14 23.87 2 0 1000.00 -999 ? >ASN.A 63 -7.31 34.51 29.91 -5.77 35.80 29.18 -6.54 35.15 29.55 2 0 1000.00 -999 ? >GLY.A 64 -9.08 29.90 30.28 -9.19 30.24 29.55 -9.13 30.07 29.91 1 0 1000.00 -999 ? >GLY.A 65 -11.46 30.24 27.32 -10.92 29.63 27.51 -11.19 29.93 27.42 1 0 1000.00 -999 ? >HIS^A 66 -9.32 25.59 24.01 -9.05 23.65 23.26 -9.19 24.62 23.63 3 0 1000.00 -999 ? >PHE^A 67 -7.86 24.34 30.83 -6.03 23.81 32.91 -6.94 24.07 31.87 3 0 1000.00 -999 ? >HIS^A 68 -7.12 19.45 25.00 -6.91 17.60 24.03 -7.02 18.52 24.51 3 0 1000.00 -999 ? >ILE^A 69 -6.24 17.86 30.68 -6.29 17.87 32.06 -6.26 17.87 31.37 3 0 1000.00 -999 ? >ARG.A 70 -3.22 14.22 23.68 -0.30 13.25 23.89 -1.76 13.74 23.79 2 0 1000.00 -999 ? >SER.A 71 -3.09 12.25 29.22 -5.03 11.57 30.50 -4.06 11.91 29.86 2 0 1000.00 -999 ? >VAL.A 72 0.36 11.00 28.29 2.18 12.15 27.85 1.27 11.57 28.07 3 0 1000.00 -999 ? >ASP.A 73 1.80 7.86 31.71 1.91 5.93 32.59 1.86 6.90 32.15 2 0 1000.00 -999 ? >THR.A 74 -2.80 6.61 30.53 -3.35 6.30 28.46 -3.08 6.46 29.50 2 0 1000.00 -999 ? >ASN.A 75 -0.77 2.59 32.04 -1.72 1.68 30.38 -1.24 2.14 31.21 2 0 1000.00 -999 ? >ASN~A 76 -0.08 7.32 35.45 0.65 8.05 37.31 0.28 7.68 36.38 2 0 1000.00 -999 ? >ASP~A 77 -3.16 3.53 39.01 -3.15 1.69 37.93 -3.15 2.61 38.47 2 0 1000.00 -999 ? >GLU~A 78 -0.74 7.17 41.87 -0.22 5.32 40.94 -0.48 6.25 41.40 2 0 1000.00 -999 ? >ALA~A 79 -3.31 10.38 37.56 -2.40 10.60 36.33 -2.86 10.49 36.95 2 0 1000.00 -999 ? >GLN~A 80 -5.73 6.83 34.45 -6.88 7.85 32.97 -6.31 7.34 33.71 2 0 1000.00 -999 ? >LEU~A 81 -7.19 7.88 41.15 -8.35 7.41 42.96 -7.77 7.64 42.05 3 0 1000.00 -999 ? >ILE~A 82 -5.91 12.98 39.98 -4.91 13.83 40.54 -5.41 13.40 40.26 3 0 1000.00 -999 ? >LEU~A 83 -8.47 12.11 35.22 -7.05 13.12 33.90 -7.76 12.62 34.56 3 0 1000.00 -999 ? >GLN~A 84 -11.39 7.99 37.10 -11.28 5.95 37.72 -11.34 6.97 37.41 2 0 1000.00 -999 ? >THR~A 85 -12.14 12.58 40.86 -11.06 12.66 42.75 -11.60 12.62 41.81 2 0 1000.00 -999 ? >MET?A 86 -12.15 15.71 38.70 -10.72 17.22 35.06 -11.44 16.46 36.88 2 0 1000.00 -999 ? >LEU~A 87 -14.88 12.93 35.74 -14.09 13.10 33.71 -14.48 13.02 34.73 3 0 1000.00 -999 ? >VAL~A 88 -17.02 13.35 39.75 -17.12 11.78 41.28 -17.07 12.56 40.52 3 0 1000.00 -999 ? >SER~A 89 -16.52 16.93 40.98 -14.51 16.84 42.34 -15.52 16.89 41.66 2 0 1000.00 -999 ? >LEU~A 90 -16.92 18.29 36.31 -15.21 19.51 35.64 -16.06 18.90 35.98 3 0 1000.00 -999 ? >GLN~A 91 -20.20 13.84 36.33 -19.84 11.72 36.42 -20.02 12.78 36.37 2 0 1000.00 -999 ? >THR~A 92 -21.49 17.31 41.11 -20.74 16.80 43.09 -21.11 17.05 42.10 2 0 1000.00 -999 ? >ILE~A 93 -20.27 21.72 39.20 -19.28 22.67 39.11 -19.77 22.19 39.15 3 0 1000.00 -999 ? >GLU~A 94 -24.08 18.85 34.48 -23.55 17.31 33.11 -23.82 18.08 33.79 2 0 1000.00 -999 ? >GLU~A 95 -26.08 15.74 39.13 -24.61 14.37 39.78 -25.34 15.06 39.45 2 0 1000.00 -999 ? >GLU~A 96 -26.38 23.00 42.69 -24.97 23.82 44.06 -25.67 23.41 43.37 2 0 1000.00 -999 ? >TYR~A 97 -25.06 25.71 39.00 -25.08 27.14 41.40 -25.07 26.43 40.20 3 0 1000.00 -999 ? >ASN.A 98 -28.40 20.80 34.62 -30.32 21.48 35.24 -29.36 21.14 34.93 2 0 1000.00 -999 ? >GLU.A 99 -30.83 25.06 32.12 -32.50 26.31 32.53 -31.66 25.69 32.33 2 0 1000.00 -999 ? >ASN.A 100 -24.63 27.05 34.24 -26.35 28.20 34.79 -25.49 27.62 34.51 2 0 1000.00 -999 ? >ILE^A 101 -21.29 23.36 33.60 -20.47 22.60 34.49 -20.88 22.98 34.04 3 0 1000.00 -999 ? >ARG^A 102 -24.24 19.89 26.65 -27.16 18.93 26.41 -25.70 19.41 26.53 2 0 1000.00 -999 ? >LEU^A 103 -20.34 16.61 31.55 -19.55 17.46 33.41 -19.94 17.03 32.48 3 0 1000.00 -999 ? >ASN^A 104 -20.06 16.27 25.73 -21.47 17.87 25.57 -20.76 17.07 25.65 2 0 1000.00 -999 ? >TYR^A 105 -19.38 11.37 29.11 -19.85 12.44 31.65 -19.62 11.91 30.38 3 0 1000.00 -999 ? >LYS^A 106 -16.96 11.57 23.41 -18.10 16.11 20.87 -17.53 13.84 22.14 2 0 1000.00 -999 ? >SER.B -8 -19.69 47.75 48.84 -19.70 46.91 51.13 -19.70 47.33 49.98 2 0 1000.00 -999 ? >GLY.B -7 -16.40 49.15 50.19 -17.04 48.87 50.65 -16.72 49.01 50.42 1 0 1000.00 -999 ? >LEU.B -6 -19.64 49.00 53.74 -21.02 50.66 53.76 -20.33 49.83 53.75 3 0 1000.00 -999 ? >VAL.B -5 -16.34 45.99 54.90 -18.11 44.66 54.89 -17.22 45.33 54.89 3 0 1000.00 -999 ? >PRO.B -4 -12.93 43.89 56.71 -13.44 44.81 54.72 -13.18 44.35 55.72 3 0 1000.00 -999 ? >ARG.B -3 -10.57 44.39 48.98 -7.50 44.42 49.03 -9.04 44.40 49.01 2 0 1000.00 -999 ? >GLY.B -2 -11.64 39.40 53.75 -12.18 39.95 53.98 -11.91 39.68 53.87 1 0 1000.00 -999 ? >SER.B -1 -14.84 39.79 55.81 -16.45 40.84 54.33 -15.65 40.32 55.07 2 0 1000.00 -999 ? >HIS.B 0 -17.88 37.16 52.62 -17.79 37.79 50.61 -17.83 37.48 51.61 3 0 1000.00 -999 ? >MET?B 1 -13.66 34.12 54.72 -9.57 34.55 56.04 -11.61 34.33 55.38 2 0 1000.00 -999 ? >ILE^B 2 -13.94 29.52 53.03 -14.67 28.63 52.14 -14.30 29.08 52.58 3 0 1000.00 -999 ? >THR^B 3 -11.60 28.48 56.86 -11.23 29.22 58.88 -11.42 28.85 57.87 2 0 1000.00 -999 ? >VAL^B 4 -10.31 24.95 56.21 -10.43 24.17 54.15 -10.37 24.56 55.18 3 0 1000.00 -999 ? >ASP^B 5 -9.35 23.08 60.57 -9.67 24.98 61.43 -9.51 24.03 61.00 2 0 1000.00 -999 ? >ILE^B 6 -5.71 20.52 56.78 -5.53 20.77 55.56 -5.62 20.65 56.17 3 0 1000.00 -999 ? >THR^B 7 -5.26 17.50 60.40 -6.18 17.29 62.36 -5.72 17.40 61.38 2 0 1000.00 -999 ? >VAL^B 8 -2.42 15.21 59.34 -1.24 15.62 57.55 -1.83 15.42 58.45 3 0 1000.00 -999 ? >ASN.B 9 -2.14 11.19 62.03 -1.90 9.61 60.60 -2.02 10.40 61.32 2 0 1000.00 -999 ? >ASP.B 10 2.62 10.94 64.10 2.32 12.41 65.62 2.47 11.67 64.86 2 0 1000.00 -999 ? >GLU.B 11 1.46 6.60 61.16 0.59 4.66 60.95 1.02 5.63 61.06 2 0 1000.00 -999 ? >GLY.B 12 1.35 11.55 57.36 0.77 11.06 57.60 1.06 11.30 57.48 1 0 1000.00 -999 ? >LYS.B 13 -2.27 10.59 56.75 -1.24 5.38 55.30 -1.76 7.98 56.02 2 0 1000.00 -999 ? >VAL^B 14 -5.07 13.16 56.41 -5.57 14.60 54.83 -5.32 13.88 55.62 3 0 1000.00 -999 ? >THR^B 15 -7.42 12.34 59.32 -6.14 12.28 61.08 -6.78 12.31 60.20 2 0 1000.00 -999 ? >ASP^B 16 -9.76 15.92 60.84 -10.06 14.39 62.27 -9.91 15.15 61.56 2 0 1000.00 -999 ? >VAL^B 17 -10.70 18.31 57.22 -10.11 18.50 55.11 -10.41 18.40 56.16 3 0 1000.00 -999 ? >ILE^B 18 -13.32 21.13 59.99 -13.91 20.89 61.32 -13.61 21.01 60.66 3 0 1000.00 -999 ? >MET?B 19 -14.58 23.63 56.24 -15.38 24.41 52.05 -14.98 24.02 54.15 2 0 1000.00 -999 ? >ASP^B 20 -16.46 26.68 59.15 -18.17 27.66 59.99 -17.31 27.17 59.57 2 0 1000.00 -999 ? >GLY.B 21 -17.84 29.81 56.14 -18.06 29.11 55.78 -17.95 29.46 55.96 1 0 1000.00 -999 ? >HIS.B 22 -18.93 25.72 53.31 -19.56 24.28 54.70 -19.24 25.00 54.01 3 0 1000.00 -999 ? >ALA.B 23 -22.59 28.08 53.72 -23.11 27.02 54.70 -22.85 27.55 54.21 2 0 1000.00 -999 ? >VAL~B 33 -13.87 31.74 45.92 -12.40 33.05 46.90 -13.13 32.39 46.41 3 0 1000.00 -999 ? >CYH~B 34 -16.72 30.04 47.81 -19.08 29.49 49.22 -17.90 29.77 48.52 2 0 1000.00 -999 ? >ALA~B 35 -18.09 28.44 44.63 -18.46 29.22 43.37 -18.27 28.83 44.00 2 0 1000.00 -999 ? >GLY~B 36 -14.66 26.99 43.83 -15.10 26.96 44.53 -14.88 26.97 44.18 1 0 1000.00 -999 ? >ALA~B 37 -13.87 25.81 47.36 -13.58 26.69 48.56 -13.73 26.25 47.96 2 0 1000.00 -999 ? >SER~B 38 -17.34 24.26 47.88 -18.78 25.92 48.87 -18.06 25.09 48.38 2 0 1000.00 -999 ? >ALA~B 39 -17.19 22.41 44.56 -17.09 23.08 43.20 -17.14 22.74 43.88 2 0 1000.00 -999 ? >VAL~B 40 -13.72 21.05 45.37 -11.65 21.78 45.11 -12.69 21.42 45.24 3 0 1000.00 -999 ? >LEU~B 41 -15.27 20.85 49.99 -15.42 20.60 52.13 -15.34 20.72 51.06 3 0 1000.00 -999 ? >PHE~B 42 -19.81 19.91 48.97 -20.52 21.57 51.12 -20.16 20.74 50.05 3 0 1000.00 -999 ? >GLY~B 43 -16.82 16.86 44.74 -16.52 16.77 45.53 -16.67 16.82 45.13 1 0 1000.00 -999 ? >SER~B 44 -13.90 15.24 46.57 -12.07 16.80 46.38 -12.99 16.02 46.47 2 0 1000.00 -999 ? >VAL~B 45 -16.22 13.69 49.18 -17.24 14.40 51.02 -16.73 14.05 50.10 3 0 1000.00 -999 ? >ASN~B 46 -19.16 13.18 45.33 -20.89 14.17 46.11 -20.03 13.67 45.72 2 0 1000.00 -999 ? >ALA~B 47 -15.24 10.95 44.70 -14.05 11.79 44.16 -14.64 11.37 44.43 2 0 1000.00 -999 ? >ILE~B 48 -13.73 9.73 49.24 -12.98 10.07 50.39 -13.36 9.90 49.81 3 0 1000.00 -999 ? >ILE~B 49 -18.70 8.24 48.69 -19.66 8.65 49.56 -19.18 8.44 49.12 3 0 1000.00 -999 ? >GLY~B 50 -17.92 6.68 44.51 -17.20 6.59 44.84 -17.56 6.63 44.67 1 0 1000.00 -999 ? >LEU~B 51 -13.52 6.77 42.97 -13.99 7.94 41.17 -13.76 7.35 42.07 3 0 1000.00 -999 ? >THR~B 52 -13.01 3.99 46.72 -12.02 5.69 47.71 -12.52 4.84 47.21 2 0 1000.00 -999 ? >SER.B 53 -14.09 1.62 49.51 -12.10 0.35 50.08 -13.09 0.99 49.80 2 0 1000.00 -999 ? >GLU.B 54 -12.53 6.55 53.06 -12.31 6.22 55.16 -12.42 6.39 54.11 2 0 1000.00 -999 ? >ARG.B 55 -18.78 4.64 51.90 -17.89 3.34 49.26 -18.33 3.99 50.58 2 0 1000.00 -999 ? >PRO.B 56 -14.84 9.68 53.65 -15.73 8.39 55.28 -15.28 9.03 54.46 3 0 1000.00 -999 ? >ASP^B 57 -17.03 9.66 60.33 -18.64 9.96 61.66 -17.84 9.81 60.99 2 0 1000.00 -999 ? >ILE^B 58 -19.69 13.23 56.39 -19.70 13.43 55.08 -19.70 13.33 55.74 3 0 1000.00 -999 ? >ASN^B 59 -20.16 15.65 61.67 -20.54 13.73 62.52 -20.35 14.69 62.09 2 0 1000.00 -999 ? >TYR.B 60 -23.34 18.67 57.78 -25.22 16.92 56.67 -24.28 17.80 57.23 3 0 1000.00 -999 ? >ASP.B 61 -23.96 23.06 62.47 -23.59 24.60 61.04 -23.78 23.83 61.75 2 0 1000.00 -999 ? >ASP.B 62 -29.20 22.68 62.06 -29.27 21.30 63.70 -29.23 21.99 62.88 2 0 1000.00 -999 ? >ASN.B 63 -26.63 26.60 59.29 -27.68 27.19 61.03 -27.16 26.89 60.16 2 0 1000.00 -999 ? >GLY.B 64 -24.56 23.12 56.76 -24.30 23.58 57.37 -24.43 23.35 57.07 1 0 1000.00 -999 ? >GLY.B 65 -21.54 24.81 58.40 -21.81 24.05 58.59 -21.67 24.43 58.50 1 0 1000.00 -999 ? >HIS.B 66 -18.76 24.49 62.27 -18.91 26.40 63.13 -18.83 25.44 62.70 3 0 1000.00 -999 ? >PHE^B 67 -18.89 19.52 55.16 -19.39 17.23 53.66 -19.14 18.37 54.41 3 0 1000.00 -999 ? >HIS^B 68 -15.27 16.86 61.11 -13.94 15.61 62.15 -14.61 16.23 61.63 3 0 1000.00 -999 ? >ILE^B 69 -14.03 15.06 55.62 -13.89 15.11 54.30 -13.96 15.08 54.96 3 0 1000.00 -999 ? >ARG^B 70 -11.67 11.37 62.04 -9.44 10.44 63.98 -10.55 10.90 63.01 2 0 1000.00 -999 ? >SER.B 71 -11.11 9.57 57.70 -9.49 10.74 56.37 -10.30 10.16 57.04 2 0 1000.00 -999 ? >VAL.B 72 -12.00 6.06 58.78 -14.00 5.24 59.08 -13.00 5.65 58.93 3 0 1000.00 -999 ? >ASP.B 73 -9.97 2.90 55.75 -8.42 1.55 55.22 -9.19 2.22 55.48 2 0 1000.00 -999 ? >THR.B 74 -6.45 6.13 56.88 -6.01 6.68 58.94 -6.23 6.41 57.91 2 0 1000.00 -999 ? >ASN.B 75 -4.11 2.05 55.86 -2.65 2.36 57.40 -3.38 2.21 56.63 2 0 1000.00 -999 ? >ASN~B 76 -8.25 3.83 52.02 -9.17 3.38 50.14 -8.71 3.60 51.08 2 0 1000.00 -999 ? >ASP~B 77 -3.14 4.08 48.80 -1.65 3.29 50.09 -2.39 3.68 49.45 2 0 1000.00 -999 ? >GLU~B 78 -7.19 4.13 45.29 -8.62 2.88 44.38 -7.91 3.50 44.84 2 0 1000.00 -999 ? >ALA~B 79 -8.96 7.96 49.54 -9.71 7.38 50.76 -9.34 7.67 50.15 2 0 1000.00 -999 ? >GLN~B 80 -4.85 8.36 52.90 -5.14 9.98 54.25 -5.00 9.17 53.57 2 0 1000.00 -999 ? >LEU~B 81 -4.53 9.60 46.03 -3.39 10.19 44.24 -3.96 9.90 45.14 3 0 1000.00 -999 ? >ILE~B 82 -9.52 11.39 46.75 -10.75 10.95 46.12 -10.13 11.17 46.44 3 0 1000.00 -999 ? >LEU~B 83 -7.67 13.44 51.44 -9.35 13.02 52.76 -8.51 13.23 52.10 3 0 1000.00 -999 ? >GLN~B 84 -2.38 13.67 49.95 -0.77 12.36 49.45 -1.57 13.02 49.70 2 0 1000.00 -999 ? >THR~B 85 -5.72 16.21 45.64 -6.23 15.17 43.79 -5.97 15.69 44.72 2 0 1000.00 -999 ? >MET?B 86 -8.45 18.19 47.39 -10.79 18.17 50.80 -9.62 18.18 49.10 2 0 1000.00 -999 ? >LEU~B 87 -4.97 19.33 50.59 -5.77 18.88 52.58 -5.37 19.11 51.59 3 0 1000.00 -999 ? >VAL~B 88 -3.67 20.79 46.45 -2.17 19.78 45.20 -2.92 20.28 45.83 3 0 1000.00 -999 ? >SER~B 89 -6.85 22.16 44.78 -7.80 20.34 43.48 -7.32 21.25 44.13 2 0 1000.00 -999 ? >LEU~B 90 -8.14 23.73 49.22 -10.22 23.16 49.70 -9.18 23.45 49.46 3 0 1000.00 -999 ? >GLN~B 91 -2.70 24.03 49.50 -0.92 22.85 49.66 -1.81 23.44 49.58 2 0 1000.00 -999 ? >THR~B 92 -4.45 26.58 44.34 -4.37 25.48 42.49 -4.41 26.03 43.41 2 0 1000.00 -999 ? >ILE~B 93 -8.89 28.11 45.79 -10.25 27.78 45.76 -9.57 27.94 45.78 3 0 1000.00 -999 ? >GLU~B 94 -4.88 30.27 50.71 -4.06 29.16 52.32 -4.47 29.72 51.52 2 0 1000.00 -999 ? >GLU~B 95 -0.92 30.78 44.45 -0.07 29.39 43.08 -0.50 30.09 43.76 2 0 1000.00 -999 ? >GLU~B 96 -6.26 33.80 41.75 -7.27 32.98 40.07 -6.76 33.39 40.91 2 0 1000.00 -999 ? >TYR~B 97 -9.49 34.44 44.99 -10.22 34.78 42.31 -9.86 34.61 43.65 3 0 1000.00 -999 ? >ASN.B 98 -4.21 34.79 50.17 -3.69 36.74 49.50 -3.95 35.77 49.83 2 0 1000.00 -999 ? >GLU.B 99 -8.84 38.70 49.77 -8.01 40.29 48.63 -8.42 39.49 49.20 2 0 1000.00 -999 ? >ASN.B 100 -11.87 34.98 49.69 -12.39 37.00 49.28 -12.13 35.99 49.49 2 0 1000.00 -999 ? >ILE^B 101 -10.15 30.22 50.88 -9.83 29.02 50.20 -9.99 29.62 50.54 3 0 1000.00 -999 ? >ARG^B 102 -7.17 31.83 58.30 -5.66 30.62 60.70 -6.42 31.22 59.50 2 0 1000.00 -999 ? >LEU^B 103 -5.28 26.15 53.99 -6.24 25.50 52.11 -5.76 25.83 53.05 3 0 1000.00 -999 ? >ASN^B 104 -5.97 26.55 59.70 -5.20 26.70 61.68 -5.59 26.62 60.69 2 0 1000.00 -999 ? >TYR^B 105 -1.69 22.56 57.07 -2.25 22.14 54.37 -1.97 22.35 55.72 3 0 1000.00 -999 ? >LYS.B 106 -3.45 21.53 62.70 -6.89 24.08 65.47 -5.17 22.80 64.09 2 0 1000.00 -999 ?