REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-JUL-05 2A8E COMPND HYPOTHETICAL PROTEIN YKTB; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: YKTB; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.SU,W.YONG,S.VOROBIEV,T.ACTON,R.XIAO,K.CONOVER, AUTHOR 2 L.-C.MA,K.E.CUNNINGHAM,G.T.MONTELIONE,J.F.HUNT,L.TONG, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 4 8 HET MSE A 23 8 HET MSE A 53 8 HET MSE A 149 8 HET MSE A 183 8 HET SO4 A 221 5 HET SO4 A 222 5 HET PEG A 301 7 SITE 1 AC1 5 GLN A 3 ARG A 5 ARG A 80 ASN A 184 SITE 1 AC2 7 MSE A 23 ARG A 31 LYS A 59 HIS A 60 SITE 1 AC3 4 LYS A 59 ARG A 63 TYR A 82 LYS A 83 >THR.A 2 47.72 48.59 16.03 46.49 48.00 17.72 47.10 48.29 16.88 2 0 9.16 -999 ? O2 SO4 A 221 >GLN.A 3 42.65 49.65 12.63 41.22 48.42 11.66 41.94 49.03 12.14 2 0 -4.01 -999 ? O4 SO4 A 221s >MET?A 4 42.19 51.56 16.73 44.94 53.39 19.45 43.57 52.47 18.09 2 0 10.09 -999 ? O4 SO4 A 221 >ARG.A 5 39.13 54.15 10.65 38.34 51.74 8.93 38.73 52.95 9.79 2 0 -3.82 -999 ? O4 SO4 A 221s >PHE.A 6 35.49 51.88 16.93 36.19 52.45 19.59 35.84 52.17 18.26 3 0 10.41 -999 ? O4 SO4 A 221 >THR~A 7 35.20 49.01 11.67 36.78 47.56 11.41 35.99 48.29 11.54 2 0 6.99 -999 ? O4 SO4 A 221 >GLU~A 8 29.83 47.56 9.03 28.98 46.49 7.40 29.40 47.02 8.22 2 0 13.94 -999 ? O1 SO4 A 221 >GLU~A 9 34.35 43.88 13.60 35.79 42.34 13.48 35.07 43.11 13.54 2 0 11.99 -999 ? O4 SO4 A 221 >ASP~A 10 33.65 48.01 16.03 35.57 47.13 15.91 34.61 47.57 15.97 2 0 10.05 -999 ? O4 SO4 A 221 >PHE~A 11 30.03 51.18 14.19 31.79 53.34 13.89 30.91 52.26 14.04 3 0 11.87 -999 ? O4 SO4 A 221 >ASN~A 12 27.61 45.09 13.35 27.17 46.11 11.55 27.39 45.60 12.45 2 0 16.05 -999 ? O4 SO4 A 221 >THR~A 13 28.39 44.33 17.89 30.27 44.02 18.94 29.33 44.17 18.42 2 0 12.16 -999 ? O1 SO4 A 222 >PHE~A 14 27.02 48.22 20.50 29.47 48.75 21.80 28.25 48.49 21.15 3 0 11.66 -999 ? O1 SO4 A 222 >THR~A 15 22.92 44.61 17.55 22.29 45.15 15.54 22.61 44.88 16.54 2 0 18.10 -999 ? O1 SO4 A 222 >ILE~A 16 25.10 40.63 19.39 25.40 39.61 18.37 25.25 40.12 18.88 3 0 13.98 -999 ? O1 SO4 A 222 >GLU.A 17 18.74 40.15 19.75 16.81 39.29 19.46 17.78 39.72 19.61 2 0 19.06 -999 ? O1 SO4 A 222 >GLY~A 18 21.55 38.89 24.79 21.99 39.51 24.48 21.77 39.20 24.63 1 0 12.47 -999 ? O1 SO4 A 222 >LEU~A 19 23.92 40.04 28.86 25.14 41.16 30.26 24.53 40.60 29.56 3 0 7.55 -999 ? O1 SO4 A 222 >ASP~A 20 25.73 35.39 27.38 25.80 34.93 29.45 25.77 35.16 28.42 2 0 10.13 -999 ? O1 SO4 A 222 >ALA~A 21 26.32 36.75 23.26 25.08 36.51 22.40 25.70 36.63 22.83 2 0 12.63 -999 ? O1 SO4 A 222 >ARG~A 22 25.59 44.08 23.10 22.71 45.00 22.70 24.15 44.54 22.90 2 0 12.21 -999 ? O1 SO4 A 222 >MET?A 23 29.69 40.40 25.53 29.40 42.86 27.65 29.55 41.63 26.59 2 0 -3.96 -999 ? O1 SO4 A 222s >GLU~A 24 31.94 35.10 23.36 31.20 33.29 22.61 31.57 34.19 22.98 2 0 12.50 -999 ? O2 SO4 A 222 >VAL~A 25 31.77 39.60 20.62 30.53 39.65 18.84 31.15 39.63 19.73 3 0 11.84 -999 ? O1 SO4 A 222 >LEU~A 26 31.58 43.55 23.43 31.70 45.50 24.37 31.64 44.52 23.90 3 0 7.24 -999 ? O1 SO4 A 222 >LYS~A 27 35.50 41.43 24.22 33.31 38.31 29.21 34.41 39.87 26.71 2 0 4.16 -999 ? O2 SO4 A 222 >GLU.A 28 36.87 38.46 19.22 35.72 36.88 18.41 36.29 37.67 18.82 2 0 14.24 -999 ? O2 SO4 A 222 >THR~A 29 36.04 43.53 18.65 34.06 43.14 17.88 35.05 43.33 18.26 2 0 13.38 -999 ? O1 SO4 A 222 >VAL~A 30 35.40 46.73 20.58 33.60 47.90 20.89 34.50 47.31 20.74 3 0 11.48 -999 ? O1 SO4 A 222 >ARG~A 31 36.88 44.60 27.43 34.42 44.30 29.22 35.65 44.45 28.32 2 0 -2.71 -999 ? O3 SO4 A 222s >PRO~A 32 39.76 43.38 21.93 39.88 45.48 22.67 39.82 44.43 22.30 3 0 11.37 -999 ? O3 SO4 A 222 >LYS~A 33 40.36 48.82 20.62 38.51 47.87 14.68 39.43 48.35 17.65 2 0 7.19 -999 ? O4 SO4 A 221 >LEU~A 34 37.86 50.36 24.50 35.85 51.01 23.99 36.85 50.69 24.24 3 0 10.54 -999 ? O3 SO4 A 222 >THR~A 35 42.05 49.43 25.70 42.43 47.63 26.87 42.24 48.53 26.28 2 0 10.75 -999 ? O3 SO4 A 222 >ALA~A 36 44.44 50.43 22.90 44.43 49.87 21.49 44.43 50.15 22.19 2 0 12.01 -999 ? O4 SO4 A 221 >LEU~A 37 41.35 54.14 22.39 40.49 54.61 20.47 40.92 54.38 21.43 3 0 11.84 -999 ? O4 SO4 A 221 >GLY~A 38 43.29 54.12 26.48 43.88 53.99 25.92 43.58 54.05 26.20 1 0 13.14 -999 ? O1 PEG A 301 >GLU~A 39 47.37 50.97 26.99 47.59 51.53 29.04 47.48 51.25 28.02 2 0 15.50 -999 ? C2 PEG A 301 >HIS~A 40 47.19 56.43 20.94 48.03 57.60 19.41 47.61 57.01 20.18 3 0 12.75 -999 ? O4 SO4 A 221 >PHE~A 41 43.89 59.38 22.77 43.53 59.96 20.03 43.71 59.67 21.40 3 0 13.96 -999 ? O4 SO4 A 221 >ALA~A 42 46.40 58.73 28.35 46.66 57.51 29.24 46.53 58.12 28.79 2 0 15.77 -999 ? O1 PEG A 301 >PRO~A 43 50.65 58.22 27.30 49.28 59.89 27.87 49.97 59.05 27.58 3 0 19.75 -999 ? O1 PEG A 301 >THR~A 44 48.30 62.94 25.56 47.56 62.90 23.51 47.93 62.92 24.53 2 0 18.33 -999 ? O4 SO4 A 221 >LEU~A 45 44.40 63.22 28.46 42.59 63.10 27.27 43.49 63.16 27.87 3 0 16.79 -999 ? O1 PEG A 301 >SER~A 46 48.19 64.22 30.79 48.58 62.00 31.74 48.39 63.11 31.27 2 0 18.86 -999 ? C2 PEG A 301 >ALA~A 47 50.29 66.54 28.65 50.98 66.15 27.35 50.64 66.35 28.00 2 0 24.13 -999 ? O1 PEG A 301 >LEU~A 48 46.09 67.88 26.79 45.30 68.39 24.88 45.69 68.14 25.83 3 0 22.38 -999 ? O1 PEG A 301 >THR~A 49 45.63 69.03 31.01 44.47 67.24 31.28 45.05 68.13 31.15 2 0 19.57 -999 ? O1 PEG A 301 >GLY~A 50 48.65 69.15 33.30 48.07 68.55 33.38 48.36 68.85 33.34 1 0 23.37 -999 ? C3 PEG A 301 >ASP.A 51 45.80 66.46 35.89 45.45 68.05 37.23 45.62 67.25 36.56 2 0 19.88 -999 ? O4 PEG A 301 >GLU.A 52 50.18 62.14 36.97 50.40 63.72 38.36 50.29 62.93 37.67 2 0 20.07 -999 ? O4 PEG A 301 >MET?A 53 45.54 60.87 33.35 43.11 63.23 33.08 44.32 62.05 33.21 2 0 15.45 -999 ? O1 PEG A 301 >PHE^A 54 45.88 57.10 35.80 48.10 58.06 37.22 46.99 57.58 36.51 3 0 14.38 -999 ? C3 PEG A 301 >PRO^A 55 44.47 53.85 30.72 43.07 55.33 31.62 43.77 54.59 31.17 3 0 11.65 -999 ? C2 PEG A 301 >HIS^A 56 39.63 54.21 34.64 40.98 54.54 36.21 40.31 54.38 35.43 3 0 7.31 -999 ? C2 PEG A 301 >VAL^A 57 37.74 50.70 29.96 38.54 49.25 28.54 38.14 49.97 29.25 3 0 7.40 -999 ? O1 PEG A 301 >ALA.A 58 34.00 50.53 30.67 32.92 51.12 29.76 33.46 50.83 30.21 2 0 4.28 -999 ? O1 PEG A 301 >LYS.A 59 32.66 47.50 32.52 36.99 48.12 35.91 34.83 47.81 34.21 2 0 4.41 -999 ? C2 PEG A 301s >HIS.A 60 29.64 46.87 29.39 30.20 48.61 28.35 29.92 47.74 28.87 3 0 -5.27 -999 ? O1 SO4 A 222s >ALA.A 61 28.38 42.43 32.93 29.00 41.13 32.40 28.69 41.78 32.66 2 0 -3.50 -999 ? O1 SO4 A 222s >ARG.A 62 33.60 42.51 36.60 35.80 43.73 34.85 34.70 43.12 35.72 2 0 -3.84 -999 ? O3 SO4 A 222s >ARG.A 63 29.98 48.27 37.82 32.53 47.13 39.08 31.25 47.70 38.45 2 0 -4.52 -999 ? O2 PEG A 301s >SER.A 64 24.47 45.55 34.92 22.69 46.58 33.66 23.58 46.07 34.29 2 0 9.77 -999 ? O1 SO4 A 222 >VAL.A 65 22.49 42.58 33.72 20.75 41.43 34.40 21.62 42.01 34.06 3 0 10.38 -999 ? O1 SO4 A 222 >ASN.A 66 20.48 45.91 30.85 18.74 45.68 32.05 19.61 45.79 31.45 2 0 13.01 -999 ? O1 SO4 A 222 >PRO.A 67 21.40 42.73 26.78 22.56 44.30 27.86 21.98 43.52 27.32 3 0 10.19 -999 ? O1 SO4 A 222 >PRO.A 68 27.04 46.11 26.67 24.95 46.83 26.88 26.00 46.47 26.78 3 0 7.66 -999 ? O1 SO4 A 222 >ALA.A 69 24.08 49.71 23.85 22.86 50.63 23.90 23.47 50.17 23.88 2 0 13.42 -999 ? O1 SO4 A 222 >ASP.A 70 27.23 52.92 24.02 26.79 53.56 25.99 27.01 53.24 25.01 2 0 10.13 -999 ? O1 PEG A 301 >SER^A 71 30.98 51.03 25.36 32.47 49.29 26.07 31.72 50.16 25.72 2 0 7.78 -999 ? O3 SO4 A 222 >TRP^A 72 33.52 54.96 28.93 29.84 53.70 29.58 31.68 54.33 29.26 3 0 5.47 -999 ? O1 PEG A 301 >VAL^A 73 37.23 54.07 27.59 39.23 54.27 26.71 38.23 54.17 27.15 3 0 9.07 -999 ? O1 PEG A 301 >ALA^A 74 37.39 56.91 30.13 36.40 56.92 31.29 36.90 56.92 30.71 2 0 6.84 -999 ? O1 PEG A 301 >PHE^A 75 41.20 58.96 28.88 41.54 57.49 26.50 41.37 58.22 27.69 3 0 12.46 -999 ? O1 PEG A 301 >ALA^A 76 40.54 60.62 34.74 39.43 60.09 35.61 39.98 60.36 35.18 2 0 10.40 -999 ? C3 PEG A 301 >ASN.A 77 43.06 63.36 37.78 44.62 63.76 39.15 43.84 63.56 38.46 2 0 15.75 -999 ? O4 PEG A 301 >SER.A 78 42.68 58.69 39.29 41.16 57.64 40.87 41.92 58.16 40.08 2 0 8.90 -999 ? O4 PEG A 301 >LYS.A 79 44.12 55.17 39.08 50.33 55.44 40.54 47.22 55.31 39.81 2 0 16.38 -999 ? O4 PEG A 301 >ARG.A 80 40.58 54.80 44.28 42.95 53.30 45.56 41.77 54.05 44.92 2 0 -10.01 -999 ? O4 PEG A 301s >GLY.A 81 38.10 55.19 38.92 38.68 55.72 38.87 38.39 55.45 38.89 1 0 5.28 -999 ? O4 PEG A 301 >TYR.A 82 35.70 56.86 34.78 33.71 55.25 33.67 34.70 56.05 34.22 3 0 -4.69 -999 ? O1 PEG A 301s >LYS.A 83 32.85 58.38 37.55 30.80 53.78 35.45 31.82 56.08 36.50 2 0 -3.15 -999 ? O1 PEG A 301s >LYS.A 84 33.28 60.76 40.49 29.38 57.93 43.23 31.33 59.35 41.86 2 0 8.17 -999 ? C4 PEG A 301 >LEU.A 85 37.08 62.80 38.72 38.33 62.35 40.43 37.71 62.58 39.57 3 0 11.22 -999 ? O4 PEG A 301 >PRO.A 86 35.79 67.19 37.00 35.61 65.11 36.20 35.70 66.15 36.60 3 0 14.73 -999 ? C3 PEG A 301 >HIS^A 87 35.18 61.10 33.08 33.15 60.60 33.08 34.16 60.85 33.08 3 0 9.21 -999 ? O1 PEG A 301 >PHE^A 88 38.89 64.08 28.65 39.76 66.71 29.09 39.33 65.40 28.87 3 0 15.95 -999 ? O1 PEG A 301 >GLN^A 89 33.74 59.20 28.84 31.68 58.71 29.15 32.71 58.96 29.00 2 0 8.50 -999 ? O1 PEG A 301 >ILE^A 90 37.40 57.53 23.21 38.57 57.77 22.47 37.99 57.65 22.84 3 0 13.63 -999 ? O1 PEG A 301 >GLY^A 91 33.25 55.38 22.75 33.24 55.96 22.18 33.25 55.67 22.47 1 0 11.80 -999 ? O1 PEG A 301 >LEU^A 92 31.32 53.42 19.19 31.99 51.35 19.29 31.65 52.38 19.24 3 0 13.97 -999 ? O4 SO4 A 221 >TRP.A 93 26.65 56.04 21.54 23.83 55.15 24.14 25.24 55.60 22.84 3 0 13.97 -999 ? O1 PEG A 301 >GLU.A 94 23.39 50.84 16.48 23.16 51.46 14.46 23.27 51.15 15.47 2 0 19.42 -999 ? O4 SO4 A 221 >SER.A 95 25.26 54.51 15.14 23.99 55.72 16.83 24.62 55.11 15.98 2 0 19.67 -999 ? O1 PEG A 301 >HIS^A 96 26.99 58.36 17.48 25.88 58.49 19.26 26.43 58.43 18.37 3 0 18.10 -999 ? O1 PEG A 301 >VAL^A 97 31.48 57.33 17.85 33.48 56.70 17.30 32.48 57.01 17.58 3 0 13.26 -999 ? O4 SO4 A 221 >PHE^A 98 30.43 58.75 22.53 30.35 56.58 24.34 30.39 57.66 23.44 3 0 12.30 -999 ? O1 PEG A 301 >VAL^A 99 34.40 61.94 22.30 36.24 62.24 21.21 35.32 62.09 21.76 3 0 16.19 -999 ? O1 PEG A 301 >TRP^A 100 30.53 61.24 25.81 28.34 64.08 24.19 29.43 62.66 25.00 3 0 14.49 -999 ? O1 PEG A 301 >PHE^A 101 34.89 67.93 29.67 34.85 68.97 32.27 34.87 68.45 30.97 3 0 17.06 -999 ? O1 PEG A 301 >ALA^A 102 32.16 64.62 31.08 31.66 63.21 30.78 31.91 63.91 30.93 2 0 11.90 -999 ? O1 PEG A 301 >ILE^A 103 30.51 66.78 34.86 30.91 67.99 35.54 30.71 67.39 35.20 3 0 15.77 -999 ? O1 PEG A 301 >ILE.A 104 28.37 61.16 34.93 29.22 60.08 34.43 28.79 60.62 34.68 3 0 9.70 -999 ? O1 PEG A 301 >TYR.A 105 23.97 60.45 38.99 23.19 58.63 40.97 23.58 59.54 39.98 3 0 12.49 -999 ? C4 PEG A 301 >GLU.A 106 27.87 58.11 39.22 28.43 56.12 39.63 28.15 57.11 39.43 2 0 6.57 -999 ? C4 PEG A 301 >SER.A 107 30.26 63.47 40.67 31.48 65.48 40.08 30.87 64.48 40.37 2 0 13.85 -999 ? O4 PEG A 301 >PRO.A 108 31.93 63.92 44.67 30.00 64.36 43.66 30.96 64.14 44.16 3 0 13.12 -999 ? O4 PEG A 301 >ILE~A 109 32.22 68.57 43.78 33.44 69.25 43.65 32.83 68.91 43.71 3 0 17.30 -999 ? O4 PEG A 301 >LYS~A 110 28.80 68.78 40.17 23.94 66.88 38.95 26.37 67.83 39.56 2 0 17.83 -999 ? C4 PEG A 301 >GLU~A 111 25.82 73.04 43.66 25.07 72.94 45.64 25.45 72.99 44.65 2 0 23.48 -999 ? O4 PEG A 301 >GLU~A 112 31.35 73.77 44.28 30.42 72.17 45.29 30.89 72.97 44.78 2 0 21.11 -999 ? O4 PEG A 301 >TYR~A 113 32.38 70.66 38.45 34.24 68.94 39.64 33.31 69.80 39.05 3 0 17.96 -999 ? O4 PEG A 301 >GLY~A 114 27.83 74.12 37.32 28.39 74.54 37.72 28.11 74.33 37.52 1 0 23.11 -999 ? O1 PEG A 301 >LYS~A 115 28.10 77.53 38.98 26.21 77.45 45.06 27.16 77.49 42.02 2 0 27.12 -999 ? O4 PEG A 301 >LEU~A 116 32.77 77.08 37.83 34.81 77.75 37.80 33.79 77.42 37.82 3 0 25.64 -999 ? O4 PEG A 301 >LEU~A 117 29.85 75.79 33.52 30.96 73.95 33.25 30.41 74.87 33.39 3 0 23.20 -999 ? O1 PEG A 301 >GLU~A 118 25.34 80.53 34.99 23.70 80.13 36.27 24.52 80.33 35.63 2 0 29.84 -999 ? O1 PEG A 301 >VAL~A 119 30.14 82.34 35.12 30.93 82.94 37.05 30.54 82.64 36.08 3 0 31.00 -999 ? O1 PEG A 301 >ASN~A 120 33.51 80.59 32.24 34.81 81.17 33.81 34.16 80.88 33.02 2 0 29.45 -999 ? O1 PEG A 301 >GLN~A 121 27.07 80.71 28.79 24.99 80.74 29.26 26.03 80.72 29.03 2 0 30.34 -999 ? O1 PEG A 301 >GLU~A 122 30.96 85.89 26.11 31.80 87.83 26.31 31.38 86.86 26.21 2 0 36.86 -999 ? O1 PEG A 301 >THR~A 123 34.23 82.00 27.09 36.01 82.32 28.28 35.12 82.16 27.69 2 0 31.22 -999 ? O1 PEG A 301 >ILE~A 124 31.91 77.78 27.77 31.62 76.76 28.73 31.76 77.27 28.25 3 0 26.13 -999 ? O1 PEG A 301 >THR~A 125 30.55 79.46 23.90 28.60 80.38 23.72 29.58 79.92 23.81 2 0 30.66 -999 ? O1 PEG A 301 >LYS~A 126 33.47 81.27 22.27 38.13 85.64 22.54 35.80 83.45 22.41 2 0 36.13 -999 ? O1 PEG A 301 >ASN~A 127 36.80 78.14 23.66 37.93 79.86 24.09 37.37 79.00 23.88 2 0 30.21 -999 ? O1 PEG A 301 >ILE~A 128 32.50 74.86 22.72 32.98 73.51 23.07 32.74 74.19 22.89 3 0 24.99 -999 ? O1 PEG A 301 >PRO.A 129 35.12 74.05 17.90 33.24 75.03 18.60 34.18 74.54 18.25 3 0 25.34 -999 ? O4 SO4 A 221 >ASP.A 130 28.81 76.10 15.66 28.36 77.99 16.53 28.58 77.05 16.09 2 0 30.16 -999 ? O4 SO4 A 221 >SER.A 131 30.10 71.67 15.26 32.50 71.52 15.00 31.30 71.60 15.13 2 0 22.37 -999 ? O4 SO4 A 221 >PHE.A 132 32.58 70.65 19.87 35.33 70.14 19.71 33.95 70.40 19.79 3 0 22.44 -999 ? O4 SO4 A 221 >VAL^A 133 27.49 68.71 20.82 27.41 66.87 19.67 27.45 67.79 20.25 3 0 21.74 -999 ? O1 PEG A 301 >TRP^A 134 26.65 71.93 23.67 29.06 72.81 26.66 27.85 72.37 25.16 3 0 22.92 -999 ? O1 PEG A 301 >SER^A 135 24.45 66.02 26.52 24.26 63.62 26.89 24.35 64.82 26.71 2 0 16.20 -999 ? O1 PEG A 301 >ALA.A 136 22.76 65.98 29.93 21.47 66.74 30.15 22.11 66.36 30.04 2 0 19.12 -999 ? O1 PEG A 301 >ASP.A 137 21.38 61.71 30.40 21.24 59.70 31.04 21.31 60.70 30.72 2 0 14.27 -999 ? O1 PEG A 301 >HIS.A 138 26.77 58.68 30.94 26.57 57.64 32.76 26.67 58.16 31.85 3 0 9.06 -999 ? O1 PEG A 301 >THR.A 139 23.17 56.77 29.10 22.32 56.61 31.09 22.74 56.69 30.09 2 0 11.85 -999 ? O1 PEG A 301 >LYS.A 140 20.97 58.15 26.30 16.50 58.67 29.23 18.73 58.41 27.77 2 0 18.28 -999 ? O1 PEG A 301 >PRO.A 141 20.53 57.14 22.03 21.94 58.25 23.33 21.24 57.70 22.68 3 0 17.18 -999 ? O1 PEG A 301 >GLY.A 142 20.70 61.82 22.15 21.32 61.69 22.59 21.01 61.75 22.37 1 0 19.65 -999 ? O1 PEG A 301 >VAL.A 143 22.71 65.03 21.99 24.39 64.25 20.85 23.55 64.64 21.42 3 0 20.19 -999 ? O1 PEG A 301 >HIS^A 144 20.86 70.73 22.63 19.75 72.47 22.25 20.30 71.60 22.44 3 0 26.09 -999 ? O1 PEG A 301 >LYS^A 145 23.97 70.48 18.68 22.79 68.27 12.81 23.38 69.37 15.74 2 0 25.41 -999 ? O4 SO4 A 221 >GLN.A 146 28.01 75.03 20.17 27.15 76.03 21.84 27.58 75.53 21.00 2 0 27.69 -999 ? O1 PEG A 301 >SER~A 147 25.00 75.33 16.45 24.29 73.68 14.80 24.65 74.50 15.62 2 0 28.48 -999 ? O4 SO4 A 221 >GLU~A 148 20.71 72.67 17.11 19.62 71.28 15.95 20.17 71.97 16.53 2 0 29.62 -999 ? O1 PEG A 301 >MET?A 149 21.94 75.87 21.04 22.46 73.90 24.12 22.20 74.89 22.58 2 0 26.30 -999 ? O1 PEG A 301 >ASP~A 150 18.74 78.92 22.90 17.84 80.81 22.98 18.29 79.87 22.94 2 0 34.43 -999 ? O1 PEG A 301 >LYS~A 151 22.04 81.17 24.91 24.40 86.81 26.72 23.22 83.99 25.81 2 0 36.73 -999 ? O1 PEG A 301 >GLU~A 152 17.14 80.78 28.73 15.10 81.32 28.50 16.12 81.05 28.62 2 0 34.84 -999 ? O1 PEG A 301 >GLN~A 153 17.92 76.25 24.67 17.80 75.62 22.64 17.86 75.94 23.66 2 0 30.33 -999 ? O1 PEG A 301 >LEU~A 154 24.38 77.04 26.60 26.43 76.37 26.56 25.40 76.70 26.58 3 0 27.01 -999 ? O1 PEG A 301 >LYS~A 155 22.65 78.32 30.61 21.74 83.75 33.74 22.20 81.04 32.17 2 0 33.80 -999 ? O1 PEG A 301 >THR~A 156 19.76 76.17 31.78 18.08 75.28 30.76 18.92 75.72 31.27 2 0 27.87 -999 ? O1 PEG A 301 >LEU~A 157 22.69 72.92 29.72 23.09 71.13 28.59 22.89 72.03 29.15 3 0 23.02 -999 ? O1 PEG A 301 >PHE~A 158 26.23 75.78 32.14 27.86 75.86 29.87 27.04 75.82 31.00 3 0 24.87 -999 ? O1 PEG A 301 >GLU~A 159 20.94 77.77 35.43 19.25 79.05 35.36 20.10 78.41 35.40 2 0 30.45 -999 ? O1 PEG A 301 >ARG~A 160 17.48 71.17 33.33 15.89 68.55 33.36 16.69 69.86 33.35 2 0 23.78 -999 ? O1 PEG A 301 >LEU~A 161 24.98 70.94 35.85 26.75 69.74 35.69 25.87 70.34 35.77 3 0 19.86 -999 ? O1 PEG A 301 >GLN~A 162 23.56 74.68 39.17 24.56 76.57 39.23 24.06 75.63 39.20 2 0 26.34 -999 ? C4 PEG A 301 >THR~A 163 19.81 71.80 40.42 18.26 73.24 40.02 19.04 72.52 40.22 2 0 26.26 -999 ? C4 PEG A 301 >VAL~A 164 18.74 68.35 39.19 17.37 67.88 37.57 18.05 68.11 38.38 3 0 22.40 -999 ? O1 PEG A 301 >LYS~A 165 20.68 65.58 40.94 16.15 66.07 41.47 18.41 65.82 41.21 2 0 22.45 -999 ? C4 PEG A 301 >LYS~A 166 20.56 63.24 37.94 16.26 61.45 39.52 18.41 62.35 38.73 2 0 19.65 -999 ? C4 PEG A 301 >ALA~A 167 21.41 65.96 35.43 20.92 67.40 35.54 21.17 66.68 35.48 2 0 19.65 -999 ? O1 PEG A 301 >GLU~A 168 24.54 63.23 34.07 25.05 61.29 33.40 24.80 62.26 33.74 2 0 12.25 -999 ? O1 PEG A 301 >LEU^A 169 27.67 68.99 32.31 28.23 70.33 30.69 27.95 69.66 31.50 3 0 18.66 -999 ? O1 PEG A 301 >LEU^A 170 28.47 64.95 28.11 27.98 63.15 29.20 28.23 64.05 28.66 3 0 14.11 -999 ? O1 PEG A 301 >CYH^A 171 30.58 68.29 25.70 31.35 70.83 24.75 30.97 69.56 25.23 2 0 21.20 -999 ? O1 PEG A 301 >GLY^A 172 32.31 66.79 22.68 31.62 67.12 22.39 31.96 66.96 22.54 1 0 18.78 -999 ? O1 PEG A 301 >ILE^A 173 33.08 65.81 18.23 34.43 65.95 17.92 33.75 65.88 18.07 3 0 18.16 -999 ? O4 SO4 A 221 >GLN^A 174 27.84 63.01 18.31 25.81 62.40 18.11 26.83 62.70 18.21 2 0 20.31 -999 ? O1 PEG A 301 >LEU^A 175 33.05 60.24 14.42 34.83 61.42 14.76 33.94 60.83 14.59 3 0 12.90 -999 ? O4 SO4 A 221 >GLN^A 176 27.18 60.99 11.65 25.95 60.59 13.35 26.56 60.79 12.50 2 0 18.58 -999 ? O4 SO4 A 221 >LYS~A 177 29.30 55.49 11.51 26.44 49.83 10.98 27.87 52.66 11.25 2 0 15.77 -999 ? O4 SO4 A 221 >GLU~A 178 28.66 56.90 5.47 28.28 54.92 4.83 28.47 55.91 5.15 2 0 14.71 -999 ? O1 SO4 A 221 >GLU~A 179 31.39 61.06 9.06 31.66 62.69 10.39 31.52 61.87 9.72 2 0 14.95 -999 ? O4 SO4 A 221 >VAL~A 180 34.39 56.42 10.68 34.30 56.05 12.83 34.35 56.23 11.76 3 0 9.00 -999 ? O4 SO4 A 221 >LEU~A 181 32.69 52.87 7.84 31.85 51.26 9.01 32.27 52.06 8.43 3 0 9.87 -999 ? O4 SO4 A 221 >ASN~A 182 34.42 56.48 4.48 32.90 55.26 3.62 33.66 55.87 4.05 2 0 10.99 -999 ? O1 SO4 A 221 >MET?A 183 38.39 57.35 7.04 37.48 59.24 10.83 37.93 58.29 8.93 2 0 8.65 -999 ? O4 SO4 A 221 >ASN~A 184 43.03 55.94 6.95 43.86 57.92 7.00 43.44 56.93 6.97 2 0 -5.36 -999 ? O3 SO4 A 221s >ASN~A 185 44.41 54.05 11.49 44.81 53.82 13.57 44.61 53.93 12.53 2 0 -4.96 -999 ? O4 SO4 A 221s >GLN~A 186 46.67 58.05 9.14 47.08 55.94 9.11 46.87 57.00 9.13 2 0 4.71 -999 ? O3 SO4 A 221 >GLU~A 187 40.95 61.64 8.77 39.56 61.31 7.22 40.26 61.48 8.00 2 0 9.59 -999 ? O3 SO4 A 221 >PHE~A 188 39.46 56.93 14.25 37.82 56.10 16.37 38.64 56.52 15.31 3 0 7.86 -999 ? O4 SO4 A 221 >LEU~A 189 44.58 58.89 15.78 45.02 56.89 16.51 44.80 57.89 16.15 3 0 9.06 -999 ? O4 SO4 A 221 >GLN~A 190 44.31 65.06 13.07 45.84 65.68 14.43 45.08 65.37 13.75 2 0 14.46 -999 ? O3 SO4 A 221 >ARG~A 191 38.18 64.37 12.06 35.64 65.43 13.45 36.91 64.90 12.76 2 0 15.35 -999 ? O4 SO4 A 221 >ILE~A 192 40.17 61.14 18.87 39.78 59.88 19.40 39.98 60.51 19.14 3 0 12.76 -999 ? O4 SO4 A 221 >ASP~A 193 44.47 64.16 18.39 46.11 65.14 19.27 45.29 64.65 18.83 2 0 16.70 -999 ? O3 SO4 A 221 >ASP~A 194 41.39 68.04 16.40 43.05 68.09 15.08 42.22 68.06 15.74 2 0 16.77 -999 ? O3 SO4 A 221 >ALA~A 195 38.63 67.38 19.93 37.63 66.23 19.87 38.13 66.80 19.90 2 0 17.97 -999 ? O4 SO4 A 221 >PHE~A 196 41.19 64.46 23.66 40.14 61.92 24.26 40.66 63.19 23.96 3 0 17.11 -999 ? O1 PEG A 301 >LYS~A 197 42.54 70.18 22.32 46.65 68.77 17.79 44.60 69.47 20.06 2 0 18.83 -999 ? O3 SO4 A 221 >GLN~A 198 38.59 72.13 19.68 39.39 74.08 19.47 38.99 73.10 19.57 2 0 24.26 -999 ? O4 SO4 A 221 >LEU~A 199 37.45 68.82 25.23 35.68 68.28 24.12 36.56 68.55 24.67 3 0 19.54 -999 ? O1 PEG A 301 >ALA~A 200 40.99 70.76 27.40 42.40 70.87 26.86 41.69 70.82 27.13 2 0 22.54 -999 ? O1 PEG A 301 >PHE~A 201 38.46 75.70 27.44 35.86 76.10 26.47 37.16 75.90 26.95 3 0 25.49 -999 ? O1 PEG A 301 >LEU~A 202 35.72 71.98 29.46 34.01 72.87 28.45 34.87 72.42 28.95 3 0 21.34 -999 ? O1 PEG A 301 >TYR~A 203 40.46 68.50 32.91 41.57 67.13 35.08 41.01 67.82 33.99 3 0 18.02 -999 ? O1 PEG A 301 >ARG~A 204 44.30 74.39 31.58 44.16 73.51 28.66 44.23 73.95 30.12 2 0 25.10 -999 ? O1 PEG A 301 >LEU~A 205 36.79 75.61 33.83 36.67 77.05 32.22 36.73 76.33 33.03 3 0 24.87 -999 ? O1 PEG A 301 >THR~A 206 36.98 72.50 36.95 36.44 70.78 35.77 36.71 71.64 36.36 2 0 19.42 -999 ? O1 PEG A 301 >GLN~A 207 43.08 71.47 37.31 44.56 71.73 35.80 43.82 71.60 36.55 2 0 22.81 -999 ? O4 PEG A 301 >LYS~A 208 40.51 75.12 39.91 40.82 81.50 39.72 40.66 78.31 39.82 2 0 30.28 -999 ? O4 PEG A 301 >VAL~A 209 37.35 74.36 41.91 35.32 73.68 41.44 36.33 74.02 41.67 3 0 22.19 -999 ? O4 PEG A 301 >THR~A 210 38.53 70.82 42.66 38.19 69.01 41.50 38.36 69.92 42.08 2 0 17.52 -999 ? O4 PEG A 301 >GLN~A 211 40.69 72.18 47.09 38.57 72.02 46.86 39.63 72.10 46.97 2 0 21.43 -999 ? O4 PEG A 301