REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-APR-04 1VK1 COMPND CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; SOURCE 3 ORGANISM_TAXID: 2261; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR A.SHAH,Z.J.LIU,W.TEMPEL,L.CHEN,D.LEE,H.YANG,J.CHANG,M.ZHAO,J.NG, AUTHOR 2 J.ROSE,P.S.BRERETON,M.IZUMI,F.E.JENNEY JR.,F.L.POOLE II,C.SHAH, AUTHOR 3 F.J.SUGAR,M.W.W.ADAMS,D.C.RICHARDSON,J.S.RICHARDSON,B.C.WANG, AUTHOR 4 SOUTHEAST COLLABORATORY FOR STRUCTURAL GENOMICS (SECSG) HET MLY A 27 11 HET MLY A 107 11 HET MLY A 112 11 HET MLY A 133 11 HET MLY A 136 11 HET MLY A 159 11 HET MLY A 172 11 HET MLY A 201 11 HET MLY A 221 18 HET PO4 A 301 5 HET NA A 302 1 HET PEG A 303 6 SITE 1 AC1 10 GLU A 30 GLY A 70 HIS A 71 HIS A 72 SITE 1 AC2 4 GLU A 30 THR A 223 HOH A 331 HOH A 396 SITE 1 AC3 7 GLN A 158 ARG A 200 MLY A 201 PRO A 203 >ILE.A 11 -8.55 14.50 12.39 -7.49 15.22 13.04 -8.02 14.86 12.72 3 0 16.93 -999 ? CH2BMLY A 221 >PRO.A 12 -13.01 13.32 13.33 -12.29 14.28 11.44 -12.65 13.80 12.39 3 0 20.39 -999 ? CH2BMLY A 221 >VAL^A 13 -14.48 18.00 11.18 -14.68 19.60 9.67 -14.58 18.80 10.42 3 0 18.35 -999 ? CH2BMLY A 221 >LYS.A 15 -19.17 21.41 14.89 -25.01 23.80 15.30 -22.09 22.60 15.10 2 0 24.54 -999 ? O4 PO4 A 301 >VAL.A 16 -18.16 22.51 18.37 -15.99 22.16 18.35 -17.08 22.33 18.36 3 0 17.86 -999 ? O4 PO4 A 301 >TYR.A 18 -18.62 29.74 18.99 -20.62 31.05 17.54 -19.62 30.40 18.26 3 0 18.02 -999 ? O4 PO4 A 301 >VAL^A 19 -18.22 30.89 23.59 -17.58 30.63 25.67 -17.90 30.76 24.63 3 0 14.85 -999 ? N MLY A 27 >PHE^A 20 -18.87 35.75 21.75 -19.98 35.71 19.20 -19.42 35.73 20.48 3 0 16.73 -999 ? N MLY A 27 >ILE^A 21 -13.18 34.35 25.58 -13.26 33.76 26.92 -13.22 34.05 26.25 3 0 9.39 -999 ? N MLY A 27 >GLU^A 22 -14.71 40.10 27.54 -15.27 40.82 29.43 -14.99 40.46 28.48 2 0 10.92 -999 ? CH2 MLY A 27 >LEU.A 23 -9.56 40.52 23.21 -10.16 40.24 21.13 -9.86 40.38 22.17 3 0 9.06 -999 ? N MLY A 27 >ASP.A 24 -8.57 42.41 28.13 -10.48 42.28 29.21 -9.53 42.34 28.67 2 0 6.85 -999 ? CH2 MLY A 27 >LYS.A 25 -8.28 37.66 29.22 -11.16 40.79 31.78 -9.72 39.22 30.50 2 0 6.63 -999 ? CH2 MLY A 27 >MET^A 26 -6.20 35.93 26.50 -8.67 35.69 23.16 -7.44 35.81 24.83 2 0 5.97 -999 ? N MLY A 27 >PRO^A 28 0.69 37.11 24.43 -0.48 35.17 24.60 0.11 36.14 24.51 3 0 2.65 -999 ? C MLY A 27 >HIS^A 29 1.97 30.03 23.25 1.14 28.82 21.75 1.55 29.42 22.50 3 0 5.32 -999 ? NA NA A 302 >GLU^A 30 3.17 32.10 18.95 3.04 30.31 17.80 3.11 31.21 18.38 2 0 2.46 -999 ? NA NA A 302s >GLN^A 31 7.46 37.34 19.95 9.49 37.85 19.69 8.47 37.60 19.82 2 0 3.76 -999 ? CD MLY A 159 >LEU^A 32 2.72 38.78 15.60 0.95 38.90 16.81 1.84 38.84 16.20 3 0 6.77 -999 ? O1 PO4 A 301 >VAL^A 33 4.59 37.58 11.88 5.06 35.90 10.60 4.83 36.74 11.24 3 0 5.37 -999 ? CG AMLY A 221 >GLN^A 34 4.11 43.46 9.69 5.40 45.11 9.36 4.75 44.28 9.52 2 0 10.37 -999 ? N MLY A 172 >ARG^A 35 3.30 37.96 3.79 4.51 40.43 2.39 3.91 39.19 3.09 2 0 3.62 -999 ? CH1 MLY A 172 >GLU^A 36 0.92 34.85 8.96 -0.76 33.99 8.03 0.08 34.42 8.49 2 0 4.91 -999 ? NZ BMLY A 221 >LEU^A 37 -0.32 40.89 12.16 -1.10 42.16 13.76 -0.71 41.52 12.96 3 0 8.81 -999 ? O2 PO4 A 301 >GLU^A 38 0.04 44.11 8.46 1.56 45.23 7.51 0.80 44.67 7.99 2 0 11.00 -999 ? CE MLY A 172 >ASP^A 39 -2.73 38.43 5.70 -1.34 38.77 4.08 -2.03 38.60 4.89 2 0 7.71 -999 ? CH1 MLY A 172 >PHE^A 40 -6.74 38.33 11.28 -9.08 38.55 12.75 -7.91 38.44 12.01 3 0 8.78 -999 ? O2 PO4 A 301 >ILE^A 41 -5.94 43.54 9.96 -5.54 44.55 10.84 -5.74 44.04 10.40 3 0 12.63 -999 ? O2 PO4 A 301 >GLU^A 42 -5.28 43.83 4.58 -4.05 43.72 2.84 -4.67 43.78 3.71 2 0 10.88 -999 ? CH1 MLY A 172 >SER^A 43 -9.42 39.63 5.46 -7.82 37.97 4.75 -8.62 38.80 5.11 2 0 12.93 -999 ? O2 PO4 A 301 >VAL^A 44 -11.68 40.16 8.46 -11.59 40.41 10.66 -11.64 40.29 9.56 3 0 13.47 -999 ? O2 PO4 A 301 >THR^A 45 -12.43 43.79 7.53 -10.68 45.02 7.98 -11.56 44.40 7.76 2 0 16.56 -999 ? O2 PO4 A 301 >GLY^A 46 -12.91 42.97 3.85 -13.25 42.57 4.46 -13.08 42.77 4.15 1 0 18.69 -999 ? O2 PO4 A 301 >SER^A 47 -15.19 39.98 4.40 -14.33 38.40 6.01 -14.76 39.19 5.21 2 0 16.42 -999 ? O2 PO4 A 301 >GLY^A 48 -16.79 41.25 7.59 -16.51 40.53 7.47 -16.65 40.89 7.53 1 0 18.73 -999 ? O2 PO4 A 301 >ILE^A 49 -17.37 36.66 7.99 -18.73 36.32 8.50 -18.05 36.49 8.25 3 0 18.04 -999 ? O2 PO4 A 301 >PHE^A 50 -13.56 36.07 13.97 -11.48 35.12 15.54 -12.52 35.60 14.75 3 0 11.15 -999 ? O2 PO4 A 301 >TRP^A 51 -13.58 33.37 7.89 -11.05 30.37 7.63 -12.31 31.87 7.76 3 0 12.90 -999 ? O2 PO4 A 301 >LYS^A 52 -12.07 30.53 12.76 -6.50 27.85 11.12 -9.29 29.19 11.94 2 0 6.95 -999 ? CH2BMLY A 221 >PRO^A 53 -13.31 28.07 16.22 -12.57 30.16 15.82 -12.94 29.12 16.02 3 0 11.49 -999 ? O4 PO4 A 301 >MET^A 54 -9.81 30.98 18.98 -8.26 33.97 18.80 -9.03 32.47 18.89 2 0 7.37 -999 ? O4 PO4 A 301 >LEU^A 55 -7.74 26.72 20.10 -8.59 25.42 18.58 -8.17 26.07 19.34 3 0 8.67 -999 ? O4 PO4 A 301 >LEU^A 56 -8.91 29.67 24.96 -9.06 31.73 24.31 -8.98 30.70 24.63 3 0 7.17 -999 ? N MLY A 27 >ALA^A 57 -7.07 26.81 27.63 -5.94 25.82 27.54 -6.50 26.32 27.59 2 0 8.93 -999 ? O MLY A 27 >LYS^A 58 -7.55 28.17 31.13 -12.05 30.25 34.46 -9.80 29.21 32.79 2 0 11.80 -999 ? CG MLY A 27 >ILE^A 59 -3.58 30.29 32.88 -2.52 31.08 32.45 -3.05 30.69 32.66 3 0 5.87 -999 ? CG MLY A 27 >PRO^A 60 -3.49 25.42 35.48 -4.43 27.41 35.75 -3.96 26.42 35.61 3 0 11.11 -999 ? CG MLY A 27 >GLY^A 61 -5.25 29.50 39.42 -5.48 29.69 38.68 -5.36 29.60 39.05 1 0 11.92 -999 ? CG MLY A 27 >THR^A 62 -6.49 32.35 37.20 -4.83 32.44 35.77 -5.66 32.39 36.48 2 0 7.33 -999 ? CG MLY A 27 >ASP^A 63 -10.66 34.14 35.79 -11.84 32.81 37.15 -11.25 33.47 36.47 2 0 11.36 -999 ? CH2 MLY A 27 >GLU^A 64 -6.06 36.06 33.20 -4.38 36.87 34.21 -5.22 36.46 33.71 2 0 3.77 -999 ? CE MLY A 27 >TYR^A 65 -9.06 31.66 28.70 -11.57 31.26 29.82 -10.32 31.46 29.26 3 0 7.87 -999 ? N MLY A 27 >LEU^A 66 -2.93 29.22 27.51 -1.18 28.38 26.53 -2.06 28.80 27.02 3 0 4.96 -999 ? O MLY A 27 >ILE^A 67 -3.53 32.48 22.73 -3.76 33.61 21.90 -3.64 33.05 22.31 3 0 3.82 -999 ? O MLY A 27 >VAL^A 68 -3.48 27.78 22.04 -4.17 25.84 22.70 -3.82 26.81 22.37 3 0 7.41 -999 ? O4 PO4 A 301 >ASP^A 69 -4.89 27.77 17.63 -4.72 28.22 15.57 -4.81 27.99 16.60 2 0 4.48 -999 ? O4 PO4 A 301 >GLY^A 70 -5.14 32.33 17.15 -4.46 32.35 17.55 -4.80 32.34 17.35 1 0 -3.63 -999 ? O4 PO4 A 301s >HIS^A 71 -0.50 33.67 19.32 -0.02 32.29 20.82 -0.26 32.98 20.07 3 0 -3.91 -999 ? O4 PO4 A 301s >HIS^A 72 -0.80 36.11 13.46 1.23 35.61 13.53 0.22 35.86 13.50 3 0 -3.74 -999 ? O2 PO4 A 301s >ARG^A 73 -8.35 33.62 13.66 -7.13 30.94 14.66 -7.74 32.28 14.16 2 0 5.84 -999 ? O2 PO4 A 301 >TRP^A 74 -6.24 38.33 22.17 -2.41 39.15 22.52 -4.32 38.74 22.35 3 0 5.61 -999 ? N MLY A 27 >ALA^A 75 -3.81 40.65 18.04 -2.34 40.39 17.69 -3.08 40.52 17.86 2 0 7.89 -999 ? O2 PO4 A 301 >GLY^A 76 -5.62 41.83 14.90 -5.93 41.72 15.66 -5.78 41.77 15.28 1 0 9.66 -999 ? O2 PO4 A 301 >LEU^A 77 -9.70 40.99 17.37 -11.22 39.83 16.31 -10.46 40.41 16.84 3 0 11.64 -999 ? O2 PO4 A 301 >GLN^A 78 -6.63 42.59 21.56 -5.54 42.55 23.34 -6.08 42.57 22.45 2 0 8.17 -999 ? N MLY A 27 >LYS^A 79 -5.60 46.39 16.99 -1.08 47.44 12.79 -3.34 46.92 14.89 2 0 14.61 -999 ? O2 PO4 A 301 >LEU^A 80 -9.82 45.92 14.65 -9.55 45.44 12.53 -9.69 45.68 13.59 3 0 15.05 -999 ? O2 PO4 A 301 >GLY^A 81 -10.49 47.87 18.85 -10.68 47.17 18.51 -10.59 47.52 18.68 1 0 16.20 -999 ? NZ MLY A 27 >ALA^A 82 -12.70 44.79 19.30 -12.68 43.55 18.42 -12.69 44.17 18.86 2 0 14.64 -999 ? N MLY A 27 >ARG^A 84 -18.29 39.58 22.29 -19.15 42.47 22.74 -18.72 41.03 22.51 2 0 17.24 -999 ? CH2 MLY A 27 >ALA^A 85 -13.81 36.67 20.10 -12.37 36.46 19.65 -13.09 36.56 19.87 2 0 11.11 -999 ? N MLY A 27 >PRO^A 86 -15.78 33.94 17.35 -15.34 34.02 19.56 -15.56 33.98 18.46 3 0 14.23 -999 ? O4 PO4 A 301 >SER^A 87 -13.51 30.64 21.29 -12.40 32.59 22.30 -12.96 31.62 21.79 2 0 9.96 -999 ? N MLY A 27 >VAL^A 88 -13.29 26.92 21.95 -13.53 25.26 20.54 -13.41 26.09 21.24 3 0 13.55 -999 ? O4 PO4 A 301 >ILE^A 89 -12.88 26.56 26.70 -12.32 27.75 27.09 -12.60 27.16 26.89 3 0 11.90 -999 ? N MLY A 27 >LEU^A 90 -8.57 23.04 24.70 -8.57 22.97 22.55 -8.57 23.01 23.62 3 0 12.66 -999 ? O MLY A 27 >ASP^A 91 -8.84 19.76 29.13 -7.47 18.90 30.60 -8.15 19.33 29.87 2 0 16.44 -999 ? O MLY A 27 >TYR^A 92 -2.67 23.11 27.01 -0.54 23.66 25.29 -1.61 23.39 26.15 3 0 10.19 -999 ? O MLY A 27 >PHE^A 93 -1.65 19.63 30.64 0.36 21.57 30.73 -0.64 20.60 30.69 3 0 13.96 -999 ? O MLY A 27 >ASP^A 94 -7.11 16.60 26.92 -8.28 14.93 26.28 -7.69 15.77 26.60 2 0 19.00 -999 ? NA NA A 302 >GLU^A 95 -5.13 11.40 25.59 -5.08 9.29 25.72 -5.10 10.35 25.66 2 0 19.36 -999 ? CH2 MLY A 201 >GLY^A 96 -5.81 14.50 22.44 -5.30 14.99 22.83 -5.56 14.75 22.63 1 0 16.62 -999 ? NA NA A 302 >VAL^A 97 -4.17 17.98 22.32 -4.77 19.86 23.28 -4.47 18.92 22.80 3 0 12.57 -999 ? NA NA A 302 >VAL^A 99 1.85 20.23 19.89 2.94 21.57 21.25 2.40 20.90 20.57 3 0 8.36 -999 ? NA NA A 302 >TYR^A 100 3.26 18.35 15.98 2.09 15.87 16.48 2.68 17.11 16.23 3 0 10.41 -999 ? C MLY A 201 >THR^A 101 6.21 23.30 15.44 8.38 23.80 15.40 7.30 23.55 15.42 2 0 4.76 -999 ? O MLY A 221 >TRP^A 102 3.68 26.97 13.43 1.33 26.05 10.45 2.50 26.51 11.94 3 0 3.86 -999 ? CH2BMLY A 221 >TYR^A 103 9.68 22.77 10.10 9.60 20.83 12.12 9.64 21.80 11.11 3 0 7.59 -999 ? N MLY A 201 >PRO^A 104 10.63 29.33 10.70 10.13 28.14 8.88 10.38 28.74 9.79 3 0 6.14 -999 ? CB AMLY A 221 >ALA^A 105 11.55 28.34 4.93 11.00 27.15 4.25 11.28 27.74 4.59 2 0 6.19 -999 ? N MLY A 107 >PHE^A 106 14.81 31.73 2.90 17.54 31.23 3.15 16.18 31.48 3.03 3 0 4.81 -999 ? N MLY A 107 >GLY^A 108 15.94 33.72 -1.70 16.20 32.95 -1.65 16.07 33.33 -1.67 1 0 2.42 -999 ? C MLY A 107 >ASP^A 109 20.33 35.36 -1.91 22.47 35.26 -2.04 21.40 35.31 -1.97 2 0 3.84 -999 ? N MLY A 112 >VAL^A 110 21.06 32.33 1.78 22.12 30.43 2.26 21.59 31.38 2.02 3 0 5.12 -999 ? N MLY A 112 >ASN^A 111 25.21 34.59 0.53 26.00 32.70 -0.10 25.60 33.65 0.22 2 0 5.22 -999 ? N MLY A 112 >VAL^A 113 20.14 35.95 4.94 18.44 34.56 5.07 19.29 35.25 5.00 3 0 3.40 -999 ? C MLY A 112 >ILE^A 114 24.40 33.83 6.16 25.13 32.59 6.26 24.77 33.21 6.21 3 0 5.93 -999 ? N MLY A 112 >ARG^A 116 20.33 42.24 6.40 17.36 43.10 6.23 18.84 42.67 6.32 2 0 6.78 -999 ? O MLY A 112 >LEU^A 117 21.73 35.69 10.60 19.89 34.50 10.36 20.81 35.10 10.48 3 0 6.86 -999 ? O MLY A 112 >LYS^A 118 25.44 37.97 11.54 29.71 34.16 8.63 27.57 36.07 10.09 2 0 9.95 -999 ? O MLY A 112 >ALA^A 119 24.62 41.71 11.63 23.98 42.52 10.49 24.30 42.11 11.06 2 0 7.83 -999 ? O MLY A 112 >GLU^A 120 19.84 41.22 13.61 19.13 42.76 14.88 19.48 41.99 14.24 2 0 7.79 -999 ? O MLY A 159 >GLY^A 121 25.01 39.32 16.53 24.56 38.86 16.05 24.79 39.09 16.29 1 0 10.88 -999 ? C MLY A 159 >LEU^A 122 23.04 35.26 14.87 21.00 35.22 15.59 22.02 35.24 15.23 3 0 7.89 -999 ? C MLY A 159 >GLU^A 123 28.41 33.08 16.67 29.41 31.86 18.05 28.91 32.47 17.36 2 0 10.50 -999 ? CH1 MLY A 133 >VAL^A 124 26.17 30.89 11.68 24.71 31.60 10.20 25.44 31.25 10.94 3 0 10.26 -999 ? O MLY A 112 >ILE^A 125 28.90 27.44 13.11 29.71 27.40 14.27 29.31 27.42 13.69 3 0 7.41 -999 ? CH1 MLY A 133 >GLU^A 126 29.17 24.15 6.78 30.26 24.16 4.97 29.72 24.15 5.87 2 0 12.66 -999 ? CH2 MLY A 133 >ASP^A 127 27.55 22.50 12.29 27.52 21.03 13.84 27.53 21.77 13.06 2 0 3.05 -999 ? NZ MLY A 133 >ALA^A 130 23.14 21.06 12.95 23.21 22.21 11.96 23.17 21.64 12.46 2 0 5.71 -999 ? CB MLY A 133 >GLU^A 131 17.78 18.36 11.15 16.95 17.78 9.30 17.36 18.07 10.23 2 0 8.34 -999 ? N MLY A 133 >GLU^A 132 21.43 14.84 16.24 22.83 13.27 15.98 22.13 14.05 16.11 2 0 4.68 -999 ? CH2 MLY A 136 >ALA^A 134 18.50 21.68 16.75 18.15 22.25 15.40 18.32 21.96 16.08 2 0 3.69 -999 ? C MLY A 133 >GLU^A 135 15.41 18.01 14.94 13.31 17.91 14.72 14.36 17.96 14.83 2 0 5.27 -999 ? CA MLY A 201 >GLY^A 137 17.23 21.74 21.70 17.94 21.42 21.53 17.59 21.58 21.62 1 0 2.43 -999 ? C MLY A 136 >GLU^A 138 21.78 20.04 22.24 22.91 18.42 21.55 22.35 19.23 21.89 2 0 3.50 -999 ? NZ MLY A 136 >ILE^A 139 21.88 25.07 18.06 22.58 24.26 17.09 22.23 24.67 17.58 3 0 4.36 -999 ? CB MLY A 133 >ALA^A 140 18.53 27.95 18.32 18.85 29.42 18.18 18.69 28.69 18.25 2 0 6.62 -999 ? N MLY A 159 >PHE^A 141 16.12 28.44 14.09 13.58 29.52 14.39 14.85 28.98 14.24 3 0 6.92 -999 ? N MLY A 159 >ALA^A 142 19.58 24.64 12.10 19.50 23.13 11.95 19.54 23.89 12.02 2 0 6.47 -999 ? C MLY A 133 >LEU^A 143 20.30 27.63 8.55 19.89 29.12 7.05 20.10 28.37 7.80 3 0 10.07 -999 ? C MLY A 112 >ILE^A 144 18.64 22.20 6.76 19.70 21.31 7.15 19.17 21.76 6.96 3 0 10.15 -999 ? N MLY A 133 >GLY^A 145 19.66 23.50 2.38 20.32 23.07 2.75 19.99 23.28 2.56 1 0 10.97 -999 ? N MLY A 107 >SER^A 148 23.97 22.74 6.81 23.78 21.06 8.57 23.88 21.90 7.69 2 0 8.52 -999 ? N MLY A 133 >PHE^A 149 24.92 27.21 7.55 25.92 27.74 4.99 25.42 27.48 6.27 3 0 10.38 -999 ? N MLY A 112 >ALA^A 150 24.09 25.74 13.16 24.99 24.98 14.15 24.54 25.36 13.65 2 0 5.37 -999 ? CD MLY A 133 >ILE^A 151 21.64 29.73 14.21 21.01 30.71 13.45 21.32 30.22 13.83 3 0 9.33 -999 ? N MLY A 159 >PRO^A 152 26.04 29.30 17.68 23.86 28.73 17.68 24.95 29.01 17.68 3 0 8.14 -999 ? CH1 MLY A 133 >GLY^A 153 21.77 29.78 21.25 21.53 29.05 21.01 21.65 29.42 21.13 1 0 9.03 -999 ? N MLY A 159 >GLY^A 154 18.29 29.41 22.64 18.38 30.13 22.21 18.33 29.77 22.42 1 0 7.36 -999 ? O1 PEG A 303 >LEU^A 155 14.30 31.55 24.22 12.22 32.09 24.05 13.26 31.82 24.13 3 0 4.65 -999 ? CH2 MLY A 159 >GLU^A 156 16.80 35.86 24.81 15.23 37.32 24.77 16.01 36.59 24.79 2 0 3.35 -999 ? CH2 MLY A 159 >GLU^A 157 21.00 33.38 20.10 20.92 33.44 22.22 20.96 33.41 21.16 2 0 7.48 -999 ? N MLY A 159 >GLN^A 158 15.10 29.79 18.63 13.90 28.34 19.58 14.50 29.07 19.10 2 0 -3.15 -999 ? O1 PEG A 303s >LYS^A 160 16.69 37.36 16.60 21.39 38.83 20.66 19.04 38.09 18.63 2 0 7.94 -999 ? C MLY A 159 >VAL^A 161 16.51 34.92 13.68 17.15 32.87 13.25 16.83 33.90 13.46 3 0 5.24 -999 ? C MLY A 159 >SER^A 162 12.75 35.44 13.37 11.79 33.60 14.67 12.27 34.52 14.02 2 0 4.58 -999 ? O MLY A 159 >LYS^A 163 13.09 39.25 13.49 15.77 43.92 14.19 14.43 41.58 13.84 2 0 7.36 -999 ? O MLY A 159 >VAL^A 164 15.57 39.14 10.58 17.69 38.77 10.33 16.63 38.96 10.46 3 0 6.88 -999 ? O MLY A 159 >LEU^A 165 12.85 35.46 8.96 14.10 33.69 8.59 13.47 34.57 8.78 3 0 8.21 -999 ? O MLY A 159 >ASP^A 166 9.69 39.42 10.59 7.70 40.08 10.69 8.70 39.75 10.64 2 0 9.03 -999 ? O MLY A 159 >GLU^A 167 13.06 43.35 10.11 14.67 43.71 11.45 13.87 43.53 10.78 2 0 8.30 -999 ? O MLY A 159 >MET^A 168 13.47 40.42 4.92 17.13 38.44 5.27 15.30 39.43 5.10 2 0 4.61 -999 ? O MLY A 112 >ASP^A 169 9.13 38.36 5.34 7.09 37.94 4.88 8.11 38.15 5.11 2 0 5.95 -999 ? CH1 MLY A 172 >GLN^A 170 7.43 43.03 6.78 5.47 43.21 6.01 6.45 43.12 6.40 2 0 7.34 -999 ? N MLY A 172 >ALA^A 171 11.28 44.04 2.25 12.73 44.20 2.70 12.01 44.12 2.48 2 0 3.45 -999 ? N MLY A 172 >GLU^A 173 15.55 42.21 0.81 16.74 42.89 2.40 16.15 42.55 1.61 2 0 4.48 -999 ? CD MLY A 112 >ILE^A 174 13.62 35.96 1.63 14.32 35.95 2.92 13.97 35.95 2.27 3 0 4.08 -999 ? O MLY A 107 >GLU^A 175 9.01 35.12 -2.12 7.87 36.87 -1.84 8.44 35.99 -1.98 2 0 2.87 -999 ? NZ MLY A 172 >LEU^A 176 9.15 34.61 4.99 9.69 34.17 7.07 9.42 34.39 6.03 3 0 7.37 -999 ? N MLY A 107 >VAL^A 177 6.78 30.59 4.20 6.87 29.79 2.19 6.82 30.19 3.19 3 0 5.79 -999 ? CE MLY A 107 >TYR^A 178 6.03 30.31 8.81 7.30 32.70 9.56 6.66 31.50 9.18 3 0 3.76 -999 ? CG AMLY A 221 >TYR^A 179 7.05 24.04 4.55 7.36 24.62 1.85 7.20 24.33 3.20 3 0 8.11 -999 ? CH1 MLY A 107 >GLY^A 180 3.81 22.42 9.12 4.45 22.21 8.65 4.13 22.31 8.89 1 0 7.75 -999 ? CH1AMLY A 221 >LEU^A 181 5.15 18.26 7.52 3.51 17.07 8.29 4.33 17.66 7.90 3 0 12.58 -999 ? CH1AMLY A 221 >LYS^A 182 9.67 19.20 7.92 13.86 16.71 11.29 11.76 17.95 9.61 2 0 8.65 -999 ? N MLY A 201 >ASP^A 184 5.86 19.48 3.51 4.22 18.05 3.66 5.04 18.77 3.59 2 0 13.31 -999 ? CH1 MLY A 107 >ALA^A 185 9.81 21.60 3.35 10.34 22.19 4.64 10.08 21.90 3.99 2 0 10.53 -999 ? N MLY A 107 >LYS^A 186 12.52 19.12 2.35 16.29 16.73 6.88 14.41 17.92 4.62 2 0 10.89 -999 ? N MLY A 133 >ALA^A 187 10.40 17.78 -0.56 9.04 17.16 -0.43 9.72 17.47 -0.50 2 0 12.99 -999 ? CH1 MLY A 107 >ASP^A 188 8.98 22.44 -1.17 6.88 22.10 -1.61 7.93 22.27 -1.39 2 0 7.59 -999 ? CH1 MLY A 107 >MET^A 189 13.61 22.10 -1.55 15.69 23.08 1.94 14.65 22.59 0.20 2 0 9.15 -999 ? N MLY A 107 >LYS^A 191 11.77 20.43 -6.28 6.15 17.81 -4.89 8.96 19.12 -5.59 2 0 11.88 -999 ? CH1 MLY A 107 >GLY^A 192 13.49 23.86 -6.16 12.74 23.74 -5.87 13.12 23.80 -6.02 1 0 8.51 -999 ? CG MLY A 107 >ILE^A 194 11.75 26.55 -0.19 10.93 26.01 0.76 11.34 26.28 0.28 3 0 5.05 -999 ? CG MLY A 107 >ASP^A 195 16.78 28.49 -1.19 16.12 29.35 -3.04 16.45 28.92 -2.12 2 0 4.24 -999 ? CA MLY A 107 >TYR^A 196 19.00 27.35 2.97 21.62 26.75 2.20 20.31 27.05 2.59 3 0 9.36 -999 ? N MLY A 107 >VAL^A 197 14.54 25.63 5.89 13.61 23.70 6.42 14.07 24.66 6.16 3 0 9.28 -999 ? N MLY A 107 >PHE^A 198 15.51 29.09 9.53 17.04 31.21 8.57 16.28 30.15 9.05 3 0 9.91 -999 ? N MLY A 107 >ILE^A 199 15.25 22.31 11.49 15.20 21.04 10.93 15.22 21.67 11.21 3 0 6.69 -999 ? N MLY A 201 >ARG^A 200 11.84 26.86 16.80 10.80 29.67 16.41 11.32 28.27 16.61 2 0 -4.80 -999 ? O MLY A 221s >ALA^A 202 9.04 21.86 19.19 7.96 20.89 18.75 8.50 21.37 18.97 2 0 3.67 -999 ? C MLY A 201 >PRO^A 203 6.79 24.46 21.90 8.30 22.83 22.06 7.54 23.64 21.98 3 0 -3.85 -999 ? C2 PEG A 303s >THR^A 204 6.25 20.42 24.94 7.57 19.61 26.45 6.91 20.01 25.70 2 0 5.40 -999 ? CH2 MLY A 201 >LYS^A 205 2.84 21.43 26.27 -1.77 17.70 25.71 0.53 19.57 25.99 2 0 14.09 -999 ? CH2 MLY A 201 >GLU^A 206 4.19 19.41 30.96 3.56 18.01 29.45 3.87 18.71 30.21 2 0 10.01 -999 ? CH2 MLY A 201 >GLU^A 207 9.15 22.91 27.88 10.44 22.06 26.45 9.79 22.48 27.17 2 0 -3.68 -999 ? C4 PEG A 303s >VAL^A 208 4.23 26.23 26.69 2.99 26.10 24.86 3.61 26.16 25.77 3 0 8.27 -999 ? C3 PEG A 303 >MET^A 209 2.19 26.46 29.88 -0.83 26.94 31.19 0.68 26.70 30.53 2 0 8.64 -999 ? CB MLY A 27 >LEU^A 211 6.57 29.88 28.10 8.17 30.95 27.10 7.37 30.41 27.60 3 0 7.74 -999 ? C4 PEG A 303 >VAL^A 212 2.82 31.66 29.68 0.65 31.26 29.24 1.73 31.46 29.46 3 0 5.30 -999 ? CB MLY A 27 >ARG^A 214 9.41 31.91 32.76 11.35 33.06 30.66 10.38 32.49 31.71 2 0 6.63 -999 ? CH2 MLY A 159 >GLY^A 215 4.65 36.06 31.21 5.21 35.52 30.96 4.93 35.79 31.08 1 0 7.37 -999 ? CB MLY A 27 >GLU^A 216 9.55 34.61 27.81 10.00 36.61 27.30 9.78 35.61 27.55 2 0 3.19 -999 ? CH2 MLY A 159 >VAL^A 217 6.61 34.37 24.68 5.73 36.29 24.04 6.17 35.33 24.36 3 0 4.86 -999 ? NZ MLY A 159 >PHE^A 218 7.92 29.78 22.67 7.99 27.67 24.48 7.96 28.73 23.57 3 0 4.80 -999 ? C2 PEG A 303 >SER^A 219 9.50 33.53 18.73 10.80 32.01 17.38 10.15 32.77 18.06 2 0 4.50 -999 ? N MLY A 159 >PRO^A 220 7.67 35.59 15.33 7.39 33.62 16.41 7.53 34.60 15.87 3 0 3.68 -999 ? N MLY A 221 >THR^A 222 6.88 28.13 17.54 8.23 28.58 19.17 7.56 28.35 18.36 2 0 4.30 -999 ? C MLY A 221 >THR^A 223 3.81 25.98 18.19 2.97 26.82 19.95 3.39 26.40 19.07 2 0 -3.52 -999 ? NA NA A 302s >ARG^A 224 1.90 22.81 12.22 1.78 19.74 12.31 1.84 21.27 12.26 2 0 9.98 -999 ? O MLY A 221 >HIS^A 225 -1.30 23.71 19.94 -0.17 24.70 21.40 -0.73 24.21 20.67 3 0 5.92 -999 ? NA NA A 302 >VAL^A 226 -3.39 19.50 16.52 -2.63 18.24 14.89 -3.01 18.87 15.71 3 0 10.74 -999 ? NA NA A 302 >LEU^A 227 -7.85 19.11 18.26 -7.89 20.92 19.47 -7.87 20.02 18.87 3 0 12.72 -999 ? NA NA A 302 >PRO^A 228 -8.57 14.69 19.79 -8.21 15.49 17.75 -8.39 15.09 18.77 3 0 16.72 -999 ? NA NA A 302 >PHE^A 229 -12.39 17.86 17.03 -12.55 19.58 19.22 -12.47 18.72 18.12 3 0 16.59 -999 ? O4 PO4 A 301 >ILE^A 230 -10.80 20.03 11.66 -10.09 20.25 10.46 -10.45 20.14 11.06 3 0 14.26 -999 ? CH2BMLY A 221 >PRO^A 231 -11.65 23.31 16.03 -12.80 22.27 14.42 -12.23 22.79 15.22 3 0 13.62 -999 ? O4 PO4 A 301 >ASP^A 232 -17.34 22.98 11.66 -18.01 23.05 9.58 -17.67 23.01 10.62 2 0 19.40 -999 ? O3 PO4 A 301 >LYS^A 233 -15.84 27.09 10.68 -14.82 29.58 5.38 -15.33 28.33 8.03 2 0 16.24 -999 ? CH2BMLY A 221 >ILE^A 234 -17.98 29.87 13.73 -17.17 29.94 14.92 -17.58 29.90 14.33 3 0 16.15 -999 ? O4 PO4 A 301 >ASP^A 235 -21.16 32.09 10.00 -22.00 33.59 8.69 -21.58 32.84 9.34 2 0 21.28 -999 ? O2 PO4 A 301 >VAL^A 236 -19.68 35.56 13.24 -19.20 35.32 15.37 -19.44 35.44 14.31 3 0 17.93 -999 ? O2 PO4 A 301 >LEU^A 238 -16.17 42.06 11.80 -14.23 42.95 12.20 -15.20 42.50 12.00 3 0 16.79 -999 ? O2 PO4 A 301 >ASP^A 240 -21.21 40.14 16.68 -23.17 40.36 15.81 -22.19 40.25 16.24 2 0 22.72 -999 ? N MLY A 27 >LEU^A 241 -15.80 41.01 17.52 -15.73 38.99 16.83 -15.76 40.00 17.18 3 0 15.87 -999 ? O2 PO4 A 301 >PHE^A 242 -16.09 46.21 17.37 -13.90 46.24 15.71 -14.99 46.23 16.54 3 0 18.61 -999 ? N MLY A 27