REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 29-JAN-10 3LM3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PARABACTEROIDES DISTASONIS; SOURCE 3 ORGANISM_TAXID: 435591; SOURCE 4 STRAIN: ATCC 8503 / DSM 20701 / NCTC 11152; SOURCE 5 GENE: BDI_3119; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 56 8 HET MSE A 106 8 HET MSE A 144 13 HET MSE A 155 8 HET MSE A 165 13 HET MSE A 176 8 HET MSE A 248 8 HET MSE A 291 8 HET MSE A 318 13 HET MSE A 331 8 HET MSE A 333 13 HET MSE A 391 8 HET PEG A 1 7 HET PEG A 2 7 HET PEG A 3 7 SITE 1 AC1 3 LEU A 400 ASP A 402 HOH A 488 SITE 1 AC2 4 TYR A 382 ASN A 384 HOH A 817 HOH A 837 SITE 1 AC3 2 GLN A 360 TYR A 361 >GLU.A 41 -19.02 35.46 9.54 -19.56 37.25 10.55 -19.29 36.35 10.04 2 0 18.34 -999 ? C4 PEG A 3 >PRO.A 42 -13.49 38.92 9.06 -15.52 38.08 8.71 -14.50 38.50 8.89 3 0 15.81 -999 ? C4 PEG A 3 >LEU.A 43 -19.32 41.70 8.99 -20.87 40.56 7.89 -20.09 41.13 8.44 3 0 15.86 -999 ? C3 PEG A 3 >THR.A 44 -15.47 44.14 10.25 -16.75 44.67 11.93 -16.11 44.41 11.09 2 0 10.41 -999 ? C4 PEG A 3 >ILE.A 45 -11.00 45.93 9.77 -10.09 46.98 9.52 -10.55 46.45 9.64 3 0 7.78 -999 ? C4 PEG A 3 >GLU.A 46 -12.99 47.64 16.04 -14.39 49.17 16.47 -13.69 48.40 16.25 2 0 5.56 -999 ? O4 PEG A 3 >GLY.A 47 -10.73 43.75 16.83 -10.57 43.62 16.07 -10.65 43.69 16.45 1 0 9.72 -999 ? O4 PEG A 3 >ASN.A 48 -10.69 40.89 13.18 -12.62 40.20 13.74 -11.65 40.55 13.46 2 0 13.11 -999 ? C4 PEG A 3 >ARG^A 49 -5.05 37.87 16.34 -5.88 38.77 19.16 -5.46 38.32 17.75 2 0 15.95 -999 ? O4 PEG A 3 >PHE^A 50 -7.90 40.46 8.91 -10.43 41.32 9.70 -9.17 40.89 9.31 3 0 13.14 -999 ? C4 PEG A 3 >VAL^A 51 -3.64 36.93 7.13 -2.25 35.29 7.60 -2.95 36.11 7.37 3 0 19.88 -999 ? C4 PEG A 3 >THR^A 52 -3.76 37.67 3.41 -4.08 39.82 3.31 -3.92 38.74 3.36 2 0 18.19 -999 ? C4 PEG A 3 >LEU^A 53 -1.88 33.65 1.62 -0.47 32.13 0.93 -1.17 32.89 1.27 3 0 25.67 -999 ? C4 PEG A 3 >CYH^A 54 -1.27 35.30 -2.44 -0.65 36.46 -4.94 -0.96 35.88 -3.69 2 0 26.96 -999 ? C4 PEG A 3 >ILE^A 55 -0.55 30.93 -4.46 -0.47 29.54 -4.11 -0.51 30.23 -4.29 3 0 30.89 -999 ? C4 PEG A 3 >MET?A 56 1.75 33.58 -7.71 5.05 36.07 -8.71 3.40 34.83 -8.21 2 0 31.60 -999 ? C4 PEG A 2 >ILE^A 57 0.17 31.19 -11.52 0.18 29.81 -11.19 0.18 30.50 -11.35 3 0 35.46 -999 ? C4 PEG A 3 >ARG.A 58 6.82 33.54 -11.27 9.17 33.53 -9.34 7.99 33.53 -10.31 2 0 30.51 -999 ? O4 PEG A 2 >THR.A 59 6.01 31.40 -16.80 5.13 32.14 -18.67 5.57 31.77 -17.74 2 0 40.45 -999 ? O4 PEG A 2 >THR.A 60 9.27 33.20 -15.88 9.58 34.22 -17.80 9.43 33.71 -16.84 2 0 37.02 -999 ? O4 PEG A 2 >PRO.A 61 12.20 33.66 -12.70 10.29 34.67 -13.30 11.25 34.17 -13.00 3 0 32.22 -999 ? O4 PEG A 2 >TRP.A 62 11.47 38.49 -10.75 15.31 39.35 -10.56 13.39 38.92 -10.66 3 0 28.07 -999 ? O4 PEG A 2 >GLU.A 63 6.30 36.87 -16.50 5.90 35.07 -17.51 6.10 35.97 -17.00 2 0 38.33 -999 ? O4 PEG A 2 >VAL.A 64 6.21 42.49 -16.07 7.90 43.89 -15.72 7.06 43.19 -15.89 3 0 35.30 -999 ? O4 PEG A 2 >SER.A 65 4.69 42.25 -19.55 3.91 43.68 -21.35 4.30 42.96 -20.45 2 0 38.32 -999 ? O2 PEG A 3 >ARG.A 66 1.09 39.97 -24.45 -1.54 41.49 -23.75 -0.23 40.73 -24.10 2 0 39.33 -999 ? O2 PEG A 3 >ASP.A 67 7.74 41.27 -25.31 7.34 43.38 -25.07 7.54 42.32 -25.19 2 0 43.07 -999 ? O2 PEG A 3 >VAL.A 68 9.50 42.10 -20.95 9.47 44.26 -20.60 9.48 43.18 -20.78 3 0 38.44 -999 ? O4 PEG A 2 >LYS.A 69 10.99 39.16 -19.10 8.88 34.34 -22.54 9.93 36.75 -20.82 2 0 41.42 -999 ? O4 PEG A 2 >LEU.A 70 13.20 41.69 -15.69 12.32 43.64 -16.01 12.76 42.66 -15.85 3 0 32.62 -999 ? O4 PEG A 2 >HIS.A 71 15.04 35.75 -13.49 16.28 34.31 -12.60 15.66 35.03 -13.04 3 0 30.26 -999 ? O4 PEG A 2 >PRO.A 72 17.94 34.74 -17.26 15.76 34.98 -17.51 16.85 34.86 -17.38 3 0 33.92 -999 ? O4 PEG A 2 >ARG.A 73 13.74 29.70 -12.94 14.57 30.76 -10.17 14.16 30.23 -11.56 2 0 29.77 -999 ? O4 PEG A 2 >ASP.A 74 12.30 28.53 -19.39 10.64 27.47 -20.24 11.47 28.00 -19.81 2 0 40.95 -999 ? O4 PEG A 2 >GLU~A 75 10.43 29.50 -13.53 9.85 30.74 -11.91 10.14 30.12 -12.72 2 0 33.20 -999 ? O4 PEG A 2 >VAL~A 76 6.99 26.24 -17.63 6.99 25.21 -19.60 6.99 25.72 -18.62 3 0 41.86 -999 ? O4 PEG A 2 >ASP~A 77 9.23 22.10 -16.60 9.29 21.72 -18.70 9.26 21.91 -17.65 2 0 42.89 -999 ? O4 PEG A 2 >TRP~A 78 10.88 24.85 -13.67 13.35 26.55 -11.15 12.12 25.70 -12.41 3 0 34.93 -999 ? O4 PEG A 2 >HIS~A 79 4.35 27.43 -12.90 5.38 29.09 -12.13 4.87 28.26 -12.51 3 0 37.19 -999 ? C4 PEG A 2 >THR~A 80 2.05 21.82 -12.47 3.47 20.37 -11.75 2.76 21.10 -12.11 2 0 41.32 -999 ? C4 PEG A 2 >LEU~A 81 -2.55 20.38 -12.32 -4.69 20.19 -11.85 -3.62 20.28 -12.09 3 0 42.34 -999 ? C4 PEG A 3 >GLU~A 82 0.76 16.62 -7.81 -0.98 16.23 -6.63 -0.11 16.43 -7.22 2 0 43.25 -999 ? C3 PEG A 2 >GLY~A 83 1.97 21.26 -7.32 1.18 21.39 -7.49 1.57 21.32 -7.40 1 0 38.93 -999 ? C4 PEG A 2 >VAL~A 84 -0.59 24.06 -7.08 -1.17 25.06 -8.99 -0.88 24.56 -8.03 3 0 37.23 -999 ? C4 PEG A 3 >ARG~A 85 -5.52 18.62 -6.51 -4.69 17.13 -9.14 -5.11 17.87 -7.83 2 0 43.05 -999 ? C4 PEG A 3 >ALA~A 86 -0.85 20.38 -3.12 0.48 19.68 -3.39 -0.19 20.03 -3.25 2 0 38.62 -999 ? C3 PEG A 2 >LEU~A 87 0.81 24.92 -2.85 2.30 26.28 -2.11 1.55 25.60 -2.48 3 0 34.14 -999 ? C4 PEG A 2 >ARG~A 88 -6.00 26.81 -1.96 -8.30 27.37 0.04 -7.15 27.09 -0.96 2 0 29.26 -999 ? C4 PEG A 3 >GLU~A 89 -5.43 20.13 -1.48 -5.56 18.30 -2.51 -5.49 19.21 -2.00 2 0 38.79 -999 ? C4 PEG A 3 >ALA~A 90 -1.57 22.50 2.61 -0.09 22.72 2.21 -0.83 22.61 2.41 2 0 34.30 -999 ? C4 PEG A 3 >PHE~A 91 -4.04 28.24 2.36 -5.49 30.55 2.97 -4.77 29.40 2.66 3 0 26.89 -999 ? C4 PEG A 3 >ALA~A 92 -6.45 24.56 4.00 -7.31 23.78 3.02 -6.88 24.17 3.51 2 0 31.45 -999 ? C4 PEG A 3 >THR~A 93 -5.00 22.46 6.87 -3.21 21.21 7.03 -4.11 21.83 6.95 2 0 33.56 -999 ? C4 PEG A 3 >ASN.A 94 -5.70 23.60 11.17 -5.21 21.77 12.15 -5.46 22.69 11.66 2 0 32.01 -999 ? C4 PEG A 3 >ASN.A 95 -6.82 26.96 7.34 -6.94 28.97 6.65 -6.88 27.97 6.99 2 0 25.51 -999 ? C4 PEG A 3 >PRO.A 96 -12.19 24.82 8.51 -10.88 25.50 6.82 -11.53 25.16 7.66 3 0 28.66 -999 ? C4 PEG A 3 >ASN.A 97 -13.33 29.74 7.30 -15.10 28.78 7.99 -14.21 29.26 7.65 2 0 25.37 -999 ? C4 PEG A 3 >GLY.A 98 -9.40 30.19 4.66 -10.01 29.84 4.22 -9.70 30.01 4.44 1 0 24.71 -999 ? C4 PEG A 3 >ARG.A 99 -12.84 33.41 1.35 -14.08 34.40 4.02 -13.46 33.90 2.68 2 0 21.28 -999 ? C4 PEG A 3 >LEU.A 100 -5.18 32.39 -0.64 -4.61 30.77 -2.01 -4.89 31.58 -1.33 3 0 26.92 -999 ? C4 PEG A 3 >THR^A 101 -5.50 35.40 -3.77 -5.43 37.56 -3.88 -5.46 36.48 -3.82 2 0 24.03 -999 ? C4 PEG A 3 >TRP^A 102 -6.70 31.19 -6.34 -3.97 28.37 -5.99 -5.34 29.78 -6.17 3 0 31.10 -999 ? C4 PEG A 3 >GLY^A 103 -2.13 36.07 -8.86 -1.98 35.26 -9.03 -2.05 35.67 -8.94 1 0 29.52 -999 ? C4 PEG A 3 >PHE^A 104 -2.94 33.61 -13.06 -4.14 31.19 -12.42 -3.54 32.40 -12.74 3 0 34.27 -999 ? O2 PEG A 3 >THR~A 105 1.30 37.10 -14.80 3.14 36.06 -14.81 2.22 36.58 -14.80 2 0 35.81 -999 ? O2 PEG A 3 >MET?A 106 0.05 37.98 -18.29 -2.32 39.80 -19.98 -1.13 38.89 -19.14 2 0 36.41 -999 ? O2 PEG A 3 >ASN~A 107 3.46 34.99 -19.97 4.33 36.49 -21.22 3.90 35.74 -20.60 2 0 41.07 -999 ? O2 PEG A 3 >ALA~A 108 0.48 32.66 -17.28 0.73 32.62 -15.81 0.61 32.64 -16.55 2 0 37.58 -999 ? O2 PEG A 3 >LEU~A 109 -3.56 35.40 -17.97 -4.50 36.24 -16.26 -4.03 35.82 -17.12 3 0 35.48 -999 ? O2 PEG A 3 >GLU~A 110 -2.81 35.99 -22.41 -2.08 37.61 -23.57 -2.44 36.80 -22.99 2 0 40.52 -999 ? O2 PEG A 3 >ASP~A 111 0.62 29.94 -21.18 2.09 28.81 -22.17 1.35 29.38 -21.67 2 0 44.99 -999 ? O2 PEG A 3 >GLY.A 112 -2.23 27.72 -24.14 -1.56 27.53 -23.76 -1.90 27.62 -23.95 1 0 46.04 -999 ? O2 PEG A 3 >ARG~A 113 3.63 25.26 -23.67 5.65 27.37 -22.75 4.64 26.31 -23.21 2 0 45.10 -999 ? O4 PEG A 2 >LYS~A 114 -1.84 22.03 -20.99 -3.04 15.84 -20.33 -2.44 18.93 -20.66 2 0 51.01 -999 ? C4 PEG A 3 >ASN~A 115 1.21 22.72 -17.16 2.47 24.16 -18.07 1.84 23.44 -17.62 2 0 44.31 -999 ? C4 PEG A 2 >TYR~A 116 0.71 27.82 -17.85 3.28 28.23 -16.83 2.00 28.02 -17.34 3 0 41.87 -999 ? C4 PEG A 3 >ARG~A 117 -5.41 24.61 -22.60 -5.65 21.57 -22.37 -5.53 23.09 -22.49 2 0 48.11 -999 ? O2 PEG A 3 >GLU~A 118 -4.53 20.60 -16.92 -3.23 18.90 -16.68 -3.88 19.75 -16.80 2 0 46.33 -999 ? C4 PEG A 3 >ILE~A 119 -2.50 26.06 -13.37 -1.26 26.31 -12.82 -1.88 26.19 -13.09 3 0 38.98 -999 ? C4 PEG A 3 >ARG~A 120 -5.53 30.63 -17.49 -4.13 29.28 -19.88 -4.83 29.96 -18.68 2 0 41.43 -999 ? O2 PEG A 3 >ASP~A 121 -9.40 24.25 -15.31 -9.74 24.51 -17.38 -9.57 24.38 -16.34 2 0 42.16 -999 ? C4 PEG A 3 >TYR~A 122 -6.80 23.68 -9.08 -6.57 23.36 -6.35 -6.68 23.52 -7.72 3 0 36.74 -999 ? C4 PEG A 3 >VAL~A 123 -8.02 28.12 -9.82 -6.50 29.67 -9.82 -7.26 28.90 -9.82 3 0 33.88 -999 ? C4 PEG A 3 >VAL~A 124 -11.53 28.82 -11.20 -12.43 29.32 -13.13 -11.98 29.07 -12.17 3 0 35.22 -999 ? O2 PEG A 3 >GLU~A 125 -12.67 23.64 -10.64 -11.56 21.86 -11.17 -12.11 22.75 -10.90 2 0 39.88 -999 ? C4 PEG A 3 >CYH~A 126 -11.11 27.32 -6.14 -8.61 26.08 -5.86 -9.86 26.70 -6.00 2 0 33.40 -999 ? C4 PEG A 3 >GLN~A 127 -13.40 32.86 -7.90 -15.52 32.91 -7.81 -14.46 32.88 -7.85 2 0 29.69 -999 ? O2 PEG A 3 >LYS~A 128 -16.16 28.85 -6.70 -17.24 27.65 -12.83 -16.70 28.25 -9.76 2 0 37.13 -999 ? O2 PEG A 3 >LYS~A 129 -15.39 26.42 -3.85 -13.45 20.85 -3.82 -14.42 23.64 -3.84 2 0 36.77 -999 ? C4 PEG A 3 >TYR~A 130 -11.51 26.93 -1.33 -10.69 24.28 -1.40 -11.10 25.61 -1.36 3 0 31.34 -999 ? C4 PEG A 3 >GLY~A 131 -14.10 32.15 -2.52 -13.38 31.72 -2.54 -13.74 31.94 -2.53 1 0 26.62 -999 ? C4 PEG A 3 >ASP.A 132 -9.45 31.51 -4.02 -8.79 30.08 -2.65 -9.12 30.80 -3.33 2 0 28.28 -999 ? C4 PEG A 3 >GLU^A 133 -8.87 38.19 -5.55 -8.44 39.91 -4.40 -8.65 39.05 -4.97 2 0 22.30 -999 ? O2 PEG A 3 >VAL^A 134 -8.20 35.56 -8.94 -8.78 33.89 -10.25 -8.49 34.73 -9.60 3 0 29.57 -999 ? O2 PEG A 3 >THR^A 135 -6.19 38.50 -10.14 -5.68 40.19 -8.84 -5.93 39.34 -9.49 2 0 26.05 -999 ? O2 PEG A 3 >TYR^A 136 -2.48 41.46 -14.05 -0.53 42.02 -15.99 -1.50 41.74 -15.02 3 0 31.56 -999 ? O2 PEG A 3 >PHE.A 137 1.61 38.72 -8.82 3.41 39.05 -6.71 2.51 38.89 -7.76 3 0 28.97 -999 ? C4 PEG A 3 >PRO.A 138 1.43 43.61 -12.53 2.08 41.49 -12.75 1.75 42.55 -12.64 3 0 30.51 -999 ? O2 PEG A 3 >GLY.A 139 5.98 40.32 -12.36 5.66 40.88 -11.93 5.82 40.60 -12.14 1 0 33.18 -999 ? C4 PEG A 2 >TYR.A 140 7.86 40.36 -8.24 7.84 37.70 -7.42 7.85 39.03 -7.83 3 0 28.62 -999 ? C4 PEG A 2 >PHE~A 141 10.51 44.28 -10.34 11.74 42.68 -8.44 11.13 43.48 -9.39 3 0 27.62 -999 ? O4 PEG A 2 >PRO~A 142 4.09 46.30 -12.34 6.18 46.51 -13.07 5.13 46.40 -12.70 3 0 30.92 -999 ? O2 PEG A 3 >ALA~A 143 6.18 50.55 -12.95 5.65 51.26 -11.78 5.92 50.90 -12.37 2 0 29.51 -999 ? O2 PEG A 3 >MET?A 144 9.97 50.39 -13.05 9.67 49.02 -9.29 9.82 49.70 -11.17 2 0 28.76 -999 ? O4 PEG A 2 >TYR~A 145 11.56 47.30 -16.17 13.94 46.56 -14.94 12.75 46.93 -15.55 3 0 32.45 -999 ? O4 PEG A 2 >LEU~A 146 5.65 49.19 -18.25 5.78 47.06 -18.76 5.71 48.12 -18.51 3 0 35.61 -999 ? O2 PEG A 3 >PRO~A 147 5.59 53.17 -21.39 5.48 52.96 -19.15 5.53 53.06 -20.27 3 0 36.46 -999 ? O2 PEG A 3 >ARG~A 148 2.81 57.58 -14.79 5.55 58.09 -13.44 4.18 57.83 -14.11 2 0 30.75 -999 ? O2 PEG A 3 >ARG~A 150 3.88 48.64 -22.23 5.65 46.45 -23.41 4.77 47.54 -22.82 2 0 40.15 -999 ? O2 PEG A 3 >VAL~A 151 0.64 49.37 -17.16 1.81 49.44 -15.29 1.22 49.41 -16.22 3 0 31.35 -999 ? O2 PEG A 3 >ASN~A 152 -3.39 52.17 -17.23 -2.69 53.44 -15.68 -3.04 52.80 -16.46 2 0 28.95 -999 ? C2 PEG A 3 >ARG~A 153 -3.01 49.25 -24.29 -0.19 50.62 -24.22 -1.60 49.94 -24.25 2 0 38.06 -999 ? O2 PEG A 3 >GLU~A 154 -0.25 45.72 -20.97 1.76 45.16 -21.21 0.75 45.44 -21.09 2 0 36.96 -999 ? O2 PEG A 3 >MET?A 155 -4.06 45.71 -16.19 -2.81 47.84 -12.65 -3.43 46.78 -14.42 2 0 26.96 -999 ? O2 PEG A 3 >SER~A 156 -7.34 46.26 -18.04 -7.91 48.58 -17.96 -7.63 47.42 -18.00 2 0 30.58 -999 ? C2 PEG A 3 >GLU~A 157 -5.27 44.32 -22.55 -3.45 44.43 -23.64 -4.36 44.37 -23.09 2 0 37.87 -999 ? O2 PEG A 3 >ALA~A 158 -5.73 41.04 -17.61 -4.58 41.21 -16.59 -5.16 41.12 -17.10 2 0 32.31 -999 ? O2 PEG A 3 >ILE~A 159 -9.32 43.37 -15.24 -9.62 44.36 -14.34 -9.47 43.86 -14.79 3 0 28.87 -999 ? O2 PEG A 3 >GLU~A 160 -11.73 43.29 -20.00 -13.44 43.19 -18.69 -12.58 43.24 -19.34 2 0 32.60 -999 ? C2 PEG A 3 >ILE~A 161 -7.72 37.54 -19.55 -6.61 37.16 -20.19 -7.16 37.35 -19.87 3 0 36.49 -999 ? O2 PEG A 3 >ILE~A 162 -9.13 37.64 -14.47 -8.26 37.67 -13.37 -8.69 37.65 -13.92 3 0 31.10 -999 ? O2 PEG A 3 >SER~A 163 -13.48 38.04 -15.71 -15.34 39.57 -15.76 -14.41 38.80 -15.73 2 0 31.71 -999 ? C2 PEG A 3 >MET?A 165 -12.21 32.86 -17.32 -8.30 32.98 -16.18 -10.26 32.92 -16.75 2 0 35.69 -999 ? O2 PEG A 3 >VAL~A 166 -13.98 32.88 -13.91 -13.50 33.61 -11.91 -13.74 33.25 -12.91 3 0 32.91 -999 ? O2 PEG A 3 >GLY~A 167 -17.21 33.81 -15.64 -17.01 34.14 -14.90 -17.11 33.97 -15.27 1 0 35.04 -999 ? O2 PEG A 3 >ASN.A 168 -20.65 34.15 -13.14 -19.98 34.78 -11.18 -20.31 34.47 -12.16 2 0 31.64 -999 ? O2 PEG A 3 >GLY.A 169 -19.23 38.81 -14.18 -18.82 38.24 -13.82 -19.03 38.53 -14.00 1 0 31.35 -999 ? C2 PEG A 3 >TYR.A 170 -14.53 36.88 -10.61 -12.54 37.18 -8.69 -13.54 37.03 -9.65 3 0 27.97 -999 ? O2 PEG A 3 >ARG.A 171 -15.86 43.94 -12.64 -13.73 45.41 -14.25 -14.80 44.67 -13.44 2 0 27.65 -999 ? C2 PEG A 3 >PRO.A 172 -9.72 41.38 -10.32 -11.55 40.83 -9.18 -10.63 41.10 -9.75 3 0 25.60 -999 ? O2 PEG A 3 >GLN.A 173 -13.18 42.40 -4.22 -13.91 41.85 -2.31 -13.54 42.13 -3.27 2 0 19.34 -999 ? O2 PEG A 3 >SER^A 174 -7.37 43.80 -5.80 -6.29 41.88 -4.74 -6.83 42.84 -5.27 2 0 21.72 -999 ? O2 PEG A 3 >ILE^A 175 -4.19 44.90 -9.22 -4.30 44.31 -10.63 -4.24 44.60 -9.93 3 0 25.17 -999 ? O2 PEG A 3 >MET?A 176 -1.08 42.26 -7.02 -2.23 40.63 -4.28 -1.66 41.44 -5.65 2 0 23.47 -999 ? C4 PEG A 3 >GLY^A 177 1.02 45.03 -8.49 1.33 44.66 -7.88 1.17 44.85 -8.19 1 0 25.91 -999 ? O2 PEG A 3 >GLY^A 178 4.16 44.99 -6.36 3.71 45.69 -6.59 3.93 45.34 -6.47 1 0 26.06 -999 ? O2 PEG A 3 >PHE^A 179 7.76 48.03 -6.84 9.37 47.37 -4.68 8.56 47.70 -5.76 3 0 26.41 -999 ? C4 PEG A 2 >LEU^A 180 1.22 49.91 -8.98 0.21 48.27 -10.04 0.71 49.09 -9.51 3 0 25.34 -999 ? O2 PEG A 3 >SER^A 181 2.68 54.18 -9.68 1.93 54.71 -11.94 2.31 54.45 -10.81 2 0 27.38 -999 ? O2 PEG A 3 >ALA^A 182 0.13 56.56 -8.20 0.42 57.98 -7.69 0.27 57.27 -7.95 2 0 23.17 -999 ? O2 PEG A 3 >ASP^A 183 -0.62 57.34 -12.99 -0.28 59.45 -13.15 -0.45 58.39 -13.07 2 0 27.75 -999 ? C2 PEG A 3 >ASN^A 184 -0.84 52.04 -11.72 0.77 52.11 -13.11 -0.04 52.08 -12.41 2 0 28.00 -999 ? O2 PEG A 3 >LEU^A 185 -3.13 53.50 -7.23 -1.73 52.13 -6.30 -2.43 52.81 -6.76 3 0 20.86 -999 ? O2 PEG A 3 >ARG^A 186 -6.47 58.16 -12.37 -5.90 57.39 -15.26 -6.19 57.78 -13.82 2 0 27.54 -999 ? C2 PEG A 3 >TYR^A 187 -6.16 53.09 -15.09 -7.11 51.74 -17.32 -6.64 52.41 -16.20 3 0 28.44 -999 ? C2 PEG A 3 >LEU^A 188 -6.79 50.39 -10.02 -6.45 48.24 -10.02 -6.62 49.32 -10.02 3 0 23.09 -999 ? O2 PEG A 3 >ALA^A 189 -10.04 53.11 -8.70 -9.59 54.18 -7.70 -9.82 53.64 -8.20 2 0 19.40 -999 ? C2 PEG A 3 >GLU^A 190 -10.73 57.46 -10.16 -9.59 59.27 -10.12 -10.16 58.36 -10.14 2 0 22.00 -999 ? C2 PEG A 3 >LYS^A 191 -11.53 53.35 -14.51 -9.82 57.60 -16.30 -10.67 55.47 -15.40 2 0 27.89 -999 ? C2 PEG A 3 >GLU^A 192 -9.87 48.86 -14.60 -10.91 47.78 -16.15 -10.39 48.32 -15.37 2 0 28.71 -999 ? C2 PEG A 3 >ASN^A 193 -15.21 50.08 -10.30 -16.56 50.29 -8.67 -15.88 50.18 -9.48 2 0 21.13 -999 ? C2 PEG A 3 >ILE^A 194 -10.10 47.43 -8.87 -9.58 46.18 -9.26 -9.84 46.80 -9.06 3 0 22.46 -999 ? O2 PEG A 3 >HIS^A 195 -12.33 51.18 -5.00 -13.50 52.29 -6.34 -12.92 51.74 -5.67 3 0 17.52 -999 ? C2 PEG A 3 >VAL^A 196 -7.41 47.71 -3.36 -7.90 46.33 -1.74 -7.66 47.02 -2.55 3 0 16.86 -999 ? O2 PEG A 3 >ALA^A 197 -3.93 47.00 -4.66 -3.43 47.90 -5.82 -3.68 47.45 -5.24 2 0 20.68 -999 ? O2 PEG A 3 >HIS^A 198 1.16 43.77 -3.29 3.25 43.65 -3.14 2.21 43.71 -3.22 3 0 23.31 -999 ? C4 PEG A 3 >ALA^A 199 1.48 48.38 -4.36 0.65 49.45 -5.12 1.06 48.92 -4.74 2 0 21.65 -999 ? O2 PEG A 3 >VAL^A 200 3.77 48.62 -1.25 3.18 49.48 0.78 3.47 49.05 -0.23 3 0 20.23 -999 ? O2 PEG A 3 >ILE^A 201 7.82 45.73 -2.26 8.16 44.38 -3.05 7.99 45.06 -2.65 3 0 24.17 -999 ? C4 PEG A 2 >TRP^A 202 6.61 49.89 4.53 9.20 48.85 7.29 7.91 49.37 5.91 3 0 18.13 -999 ? O2 PEG A 1 >SER^A 203 11.09 48.90 2.95 11.60 46.89 4.34 11.35 47.89 3.65 2 0 16.99 -999 ? C4 PEG A 2 >GLN^A 204 12.56 46.16 -2.49 12.88 44.12 -2.12 12.72 45.14 -2.30 2 0 20.64 -999 ? C4 PEG A 2 >HIS^A 205 17.59 50.53 -0.77 19.24 51.41 -1.71 18.41 50.97 -1.24 3 0 18.32 -999 ? O4 PEG A 2 >ASN^A 206 19.77 47.15 -2.78 20.98 48.46 -3.93 20.38 47.80 -3.35 2 0 19.12 -999 ? O4 PEG A 2 >GLY^A 209 14.78 44.64 -6.36 15.21 45.19 -6.00 14.99 44.91 -6.18 1 0 23.17 -999 ? O4 PEG A 2 >GLY^A 210 15.07 48.46 -6.61 15.08 48.08 -5.88 15.08 48.27 -6.25 1 0 23.67 -999 ? O4 PEG A 2 >GLY^A 211 13.74 50.92 -4.07 13.19 50.78 -4.69 13.46 50.85 -4.38 1 0 22.80 -999 ? O4 PEG A 2 >ALA^A 212 10.30 51.54 -2.67 9.18 50.60 -3.14 9.74 51.07 -2.91 2 0 24.43 -999 ? C1 PEG A 1 >ASP^A 213 12.52 52.41 1.64 12.38 52.22 3.79 12.45 52.32 2.72 2 0 16.75 -999 ? O2 PEG A 1 >GLY^A 214 9.49 55.35 2.75 9.02 54.73 2.74 9.26 55.04 2.75 1 0 19.33 -999 ? C1 PEG A 1 >SER^A 215 5.83 54.37 2.97 5.27 52.10 2.18 5.55 53.24 2.58 2 0 19.71 -999 ? O2 PEG A 3 >PRO^A 216 2.22 55.07 5.40 3.93 53.60 5.30 3.08 54.33 5.35 3 0 16.14 -999 ? O2 PEG A 3 >SER^A 217 3.62 49.41 6.18 4.14 48.67 8.42 3.88 49.04 7.30 2 0 16.62 -999 ? C4 PEG A 3 >TYR^A 218 -0.67 48.13 9.34 -0.82 45.86 10.96 -0.75 47.00 10.15 3 0 12.46 -999 ? C4 PEG A 3 >PRO^A 219 -3.88 48.28 5.53 -2.53 50.02 5.32 -3.21 49.15 5.43 3 0 11.92 -999 ? C4 PEG A 3 >PHE^A 220 -0.86 54.32 2.70 1.19 53.74 0.89 0.17 54.03 1.79 3 0 15.55 -999 ? O2 PEG A 3 >TYR^A 221 -7.29 56.03 1.16 -9.72 54.91 1.95 -8.51 55.47 1.56 3 0 10.69 -999 ? C2 PEG A 3 >PRO^A 222 -2.75 55.39 -3.27 -2.52 56.64 -1.41 -2.63 56.01 -2.34 3 0 16.84 -999 ? O2 PEG A 3 >SER^A 223 -1.37 60.51 -2.98 -0.19 62.67 -2.96 -0.78 61.59 -2.97 2 0 20.25 -999 ? C2 PEG A 3 >THR^A 224 -1.53 61.44 -6.66 -3.16 62.84 -6.97 -2.35 62.14 -6.82 2 0 21.86 -999 ? C2 PEG A 3 >GLU^A 225 1.82 64.92 -4.84 2.37 66.13 -3.21 2.09 65.52 -4.03 2 0 23.41 -999 ? C2 PEG A 3 >HIS^A 226 5.96 58.94 -4.28 7.60 57.62 -4.30 6.78 58.28 -4.29 3 0 24.74 -999 ? O2 PEG A 3 >PHE^A 227 3.95 53.88 -5.24 6.43 52.58 -5.16 5.19 53.23 -5.20 3 0 24.03 -999 ? O2 PEG A 3 >CYH^A 228 4.41 55.65 -1.09 6.69 54.19 -1.77 5.55 54.92 -1.43 2 0 22.87 -999 ? O2 PEG A 3 >LYS^A 229 2.93 58.94 0.24 2.78 65.25 -0.24 2.86 62.09 0.00 2 0 21.51 -999 ? O2 PEG A 3 >PRO^A 230 0.73 58.32 4.05 0.31 58.98 1.92 0.52 58.65 2.98 3 0 15.54 -999 ? O2 PEG A 3 >ALA^A 231 -2.87 61.47 0.38 -4.22 61.08 -0.24 -3.55 61.27 0.07 2 0 15.34 -999 ? C2 PEG A 3 >GLN^A 232 -0.37 65.29 2.21 0.20 64.35 4.02 -0.09 64.82 3.12 2 0 17.09 -999 ? O2 PEG A 3 >GLY^A 233 -6.38 65.75 1.56 -6.11 65.28 0.93 -6.24 65.52 1.25 1 0 15.05 -999 ? O1 PEG A 3 >SER^A 235 -7.00 67.35 -3.83 -5.19 68.69 -2.90 -6.09 68.02 -3.36 2 0 20.32 -999 ? O1 PEG A 3 >ASP^A 236 -3.07 64.75 -3.43 -2.89 64.56 -1.34 -2.98 64.65 -2.38 2 0 18.32 -999 ? C2 PEG A 3 >PHE^A 237 -8.60 60.67 -1.30 -9.50 58.51 0.23 -9.05 59.59 -0.54 3 0 13.04 -999 ? C2 PEG A 3 >ILE^A 238 -5.58 57.59 -5.14 -4.65 57.17 -6.15 -5.12 57.38 -5.65 3 0 18.71 -999 ? C2 PEG A 3 >ASP^A 239 -11.12 56.12 -3.79 -12.46 54.97 -2.61 -11.79 55.54 -3.20 2 0 14.01 -999 ? C2 PEG A 3 >CYH^A 240 -7.46 52.77 -3.55 -6.12 50.94 -5.22 -6.79 51.85 -4.38 2 0 18.34 -999 ? O2 PEG A 3 >VAL^A 241 -6.09 51.03 -0.48 -7.18 50.10 1.18 -6.64 50.57 0.35 3 0 13.25 -999 ? O2 PEG A 3 >ASN^A 242 -1.37 51.52 -1.10 0.36 50.93 -2.18 -0.50 51.22 -1.64 2 0 18.88 -999 ? O2 PEG A 3 >LEU^A 243 -2.20 45.85 0.52 -4.14 45.70 1.50 -3.17 45.78 1.01 3 0 16.50 -999 ? C4 PEG A 3 >ASP^A 244 2.65 45.65 3.02 4.69 45.04 3.22 3.67 45.35 3.12 2 0 20.46 -999 ? C4 PEG A 3 >GLY^A 245 2.96 42.16 0.22 3.23 42.31 0.95 3.10 42.23 0.58 1 0 22.21 -999 ? C4 PEG A 3 >TRP^A 246 6.68 37.84 0.90 6.68 40.02 -2.36 6.68 38.93 -0.73 3 0 24.26 -999 ? C4 PEG A 2 >THR^A 247 5.18 41.31 6.55 3.72 41.13 8.11 4.45 41.22 7.33 2 0 19.80 -999 ? C4 PEG A 3 >MET?A 248 8.72 42.19 7.64 10.65 42.23 4.91 9.69 42.21 6.28 2 0 17.20 -999 ? C4 PEG A 2 >ASP^A 249 11.59 40.57 11.16 12.41 40.75 13.13 12.00 40.66 12.14 2 0 12.69 -999 ? C4 PEG A 2 >PHE^A 250 8.99 46.56 11.93 6.38 47.24 11.27 7.69 46.90 11.60 3 0 15.40 -999 ? C3 PEG A 1 >ILE^A 251 14.97 43.99 14.21 15.40 43.91 15.55 15.18 43.95 14.88 3 0 9.39 -999 ? C4 PEG A 2 >CYH^A 252 15.81 42.80 9.90 15.23 40.16 10.69 15.52 41.48 10.29 2 0 10.90 -999 ? C4 PEG A 2 >ALA^A 253 14.27 45.28 7.45 12.74 45.43 7.31 13.50 45.35 7.38 2 0 14.14 -999 ? C4 PEG A 2 >ARG^A 254 17.03 48.49 12.45 19.65 46.95 13.14 18.34 47.72 12.79 2 0 6.06 -999 ? C4 PEG A 2 >ARG^A 255 22.23 46.39 7.75 25.20 45.64 7.75 23.72 46.01 7.75 2 0 6.53 -999 ? O4 PEG A 2 >SER^A 256 19.44 47.54 2.60 21.64 48.56 2.33 20.54 48.05 2.47 2 0 13.22 -999 ? O4 PEG A 2 >GLY^A 257 21.10 44.36 1.47 20.73 44.25 2.15 20.92 44.30 1.81 1 0 13.40 -999 ? O4 PEG A 2 >GLN^A 258 20.81 39.42 0.27 19.61 37.79 -0.40 20.21 38.61 -0.07 2 0 16.87 -999 ? O4 PEG A 2 >THR^A 259 24.48 38.26 2.78 25.12 38.36 4.80 24.80 38.31 3.79 2 0 10.85 -999 ? O4 PEG A 2 >GLY^A 260 22.30 35.23 2.02 21.90 35.74 2.56 22.10 35.48 2.29 1 0 15.28 -999 ? O4 PEG A 2 >HIS^A 261 18.09 32.93 1.07 17.44 33.60 -0.81 17.77 33.26 0.13 3 0 19.30 -999 ? O4 PEG A 2 >GLY^A 262 20.90 31.40 6.24 20.79 32.19 6.31 20.84 31.80 6.27 1 0 15.36 -999 ? C3 PEG A 2 >ILE^A 263 20.37 30.89 11.03 20.24 30.33 12.28 20.31 30.61 11.65 3 0 13.58 -999 ? C3 PEG A 2 >ASP^A 264 25.61 32.16 9.22 25.45 31.79 7.14 25.53 31.98 8.18 2 0 14.01 -999 ? C3 PEG A 2 >GLY^A 265 23.66 36.01 7.65 23.15 35.94 8.25 23.40 35.98 7.95 1 0 10.45 -999 ? O4 PEG A 2 >TYR^A 266 22.68 41.38 6.92 23.96 43.06 5.09 23.32 42.22 6.01 3 0 8.58 -999 ? O4 PEG A 2 >ASN^A 267 18.15 38.28 4.63 17.32 38.23 2.68 17.73 38.25 3.65 2 0 15.28 -999 ? O4 PEG A 2 >SER^A 268 16.59 42.79 4.71 16.95 43.74 2.56 16.77 43.26 3.63 2 0 14.46 -999 ? O4 PEG A 2 >ARG^A 269 12.95 42.54 1.06 9.97 43.24 1.33 11.46 42.89 1.20 2 0 19.93 -999 ? C4 PEG A 2 >ARG^A 270 15.28 36.46 8.99 17.69 35.79 7.10 16.49 36.12 8.05 2 0 13.16 -999 ? C4 PEG A 2 >GLY^A 271 9.87 38.28 8.14 10.04 37.57 7.72 9.96 37.92 7.93 1 0 17.12 -999 ? C4 PEG A 2 >VAL^A 272 7.02 35.94 7.24 5.13 37.03 7.53 6.08 36.49 7.38 3 0 21.28 -999 ? C4 PEG A 2 >GLY^A 273 8.20 35.15 3.73 8.48 34.82 4.47 8.34 34.99 4.10 1 0 21.65 -999 ? C4 PEG A 2 >PRO^A 274 7.70 31.43 1.55 8.90 32.14 3.30 8.30 31.79 2.43 3 0 23.80 -999 ? C4 PEG A 2 >ILE^A 275 12.71 32.79 0.16 12.87 32.98 -1.21 12.79 32.88 -0.52 3 0 22.30 -999 ? C4 PEG A 2 >GLU^A 276 14.62 35.97 3.15 13.02 36.21 1.81 13.82 36.09 2.48 2 0 19.06 -999 ? C4 PEG A 2 >THR^A 277 12.83 31.54 7.01 11.09 32.82 7.32 11.96 32.18 7.17 2 0 18.91 -999 ? C3 PEG A 2 >TYR^A 278 8.89 28.03 6.75 6.81 28.57 8.57 7.85 28.30 7.66 3 0 23.69 -999 ? C3 PEG A 2 >LYS^A 279 13.73 27.51 3.36 17.36 29.38 -0.07 15.55 28.44 1.64 2 0 21.99 -999 ? O4 PEG A 2 >GLY^A 280 16.84 29.46 4.43 16.41 29.01 4.90 16.63 29.24 4.66 1 0 19.23 -999 ? C3 PEG A 2 >TRP^A 281 17.50 31.35 8.27 16.23 33.32 11.40 16.87 32.33 9.83 3 0 14.37 -999 ? C3 PEG A 2 >GLY^A 282 15.01 25.06 7.85 14.66 25.81 8.04 14.84 25.43 7.94 1 0 21.70 -999 ? C3 PEG A 2 >LEU^A 283 10.72 23.10 8.93 9.84 22.55 7.01 10.28 22.82 7.97 3 0 25.84 -999 ? C3 PEG A 2 >ASP^A 284 13.03 23.35 13.57 13.11 23.57 15.68 13.07 23.46 14.62 2 0 22.29 -999 ? C2 PEG A 2 >LEU^A 285 15.56 27.82 13.00 17.01 27.25 14.57 16.29 27.54 13.78 3 0 17.51 -999 ? C3 PEG A 2 >GLY^A 286 12.32 29.34 10.26 12.02 29.03 10.96 12.17 29.18 10.61 1 0 19.11 -999 ? C3 PEG A 2 >HIS^A 287 7.03 27.42 12.79 5.02 27.56 13.35 6.02 27.49 13.07 3 0 24.30 -999 ? C3 PEG A 2 >ARG^A 288 12.31 28.22 17.21 11.72 25.78 18.98 12.01 27.00 18.09 2 0 21.10 -999 ? C2 PEG A 2 >GLU^A 289 12.28 35.13 11.48 12.55 36.78 12.74 12.41 35.96 12.11 2 0 13.92 -999 ? C3 PEG A 2 >VAL^A 290 7.65 33.61 11.17 6.96 32.62 9.37 7.31 33.12 10.27 3 0 20.68 -999 ? C3 PEG A 2 >MET?A 291 5.70 33.30 14.45 3.33 30.77 14.32 4.51 32.04 14.38 2 0 24.53 -999 ? C2 PEG A 2 >HIS^A 292 9.85 37.43 16.55 10.54 39.23 17.35 10.19 38.33 16.95 3 0 14.95 -999 ? C2 PEG A 2 >THR^A 293 7.09 38.37 13.06 8.14 38.72 11.22 7.62 38.55 12.14 2 0 17.61 -999 ? C4 PEG A 2 >GLU^A 294 2.80 35.81 11.55 1.51 34.21 11.12 2.16 35.01 11.34 2 0 22.89 -999 ? C4 PEG A 3 >ALA^A 295 3.35 38.35 16.92 4.16 37.64 17.99 3.76 38.00 17.45 2 0 20.90 -999 ? C2 PEG A 2 >ILE^A 296 5.36 42.44 15.06 6.54 43.08 14.47 5.95 42.76 14.76 3 0 17.39 -999 ? C3 PEG A 1 >HIS^A 297 1.80 42.57 12.37 3.17 43.82 11.39 2.48 43.19 11.88 3 0 16.89 -999 ? C4 PEG A 3 >PHE^A 298 -1.56 38.14 14.49 -2.28 37.77 11.82 -1.92 37.96 13.16 3 0 17.77 -999 ? C4 PEG A 3 >ASP^A 299 1.22 39.80 20.66 1.06 37.68 20.84 1.14 38.74 20.75 2 0 20.57 -999 ? O4 PEG A 3 >LYS^A 300 1.04 44.08 20.66 4.86 43.23 24.44 2.95 43.66 22.55 2 0 18.43 -999 ? C3 PEG A 1 >GLY^A 301 0.06 45.45 17.24 -0.41 45.12 17.82 -0.18 45.29 17.53 1 0 13.72 -999 ? O4 PEG A 3 >LEU^A 302 -4.14 43.12 17.98 -6.24 42.53 18.05 -5.19 42.83 18.02 3 0 12.34 -999 ? O4 PEG A 3 >GLU^A 303 -2.93 44.50 22.78 -1.44 43.78 24.12 -2.18 44.14 23.45 2 0 16.31 -999 ? O4 PEG A 3 >LEU^A 304 -0.51 49.56 19.16 1.26 49.76 20.44 0.37 49.66 19.80 3 0 12.88 -999 ? O4 PEG A 3 >ASN^A 305 -3.04 49.12 15.12 -1.00 49.74 15.21 -2.02 49.43 15.17 2 0 10.58 -999 ? O4 PEG A 3 >GLY^A 306 -7.18 47.95 16.88 -6.63 47.56 16.46 -6.90 47.75 16.67 1 0 6.83 -999 ? O4 PEG A 3 >PHE^A 307 -6.54 46.28 12.02 -5.20 47.94 10.22 -5.87 47.11 11.12 3 0 8.33 -999 ? C4 PEG A 3 >GLY^A 308 -3.65 43.02 13.19 -4.36 42.95 12.72 -4.01 42.99 12.95 1 0 12.58 -999 ? C4 PEG A 3 >TRP^A 309 -3.44 41.82 6.54 -1.33 44.49 4.58 -2.38 43.15 5.56 3 0 15.44 -999 ? C4 PEG A 3 >VAL^A 310 -0.04 39.88 8.15 1.05 38.31 9.21 0.51 39.10 8.68 3 0 18.84 -999 ? C4 PEG A 3 >ALA^A 311 0.62 39.74 4.39 0.83 41.05 3.64 0.72 40.40 4.01 2 0 19.62 -999 ? C4 PEG A 3 >ASN^A 312 2.53 35.76 3.43 4.47 34.88 3.67 3.50 35.32 3.55 2 0 24.71 -999 ? C4 PEG A 2 >ILE^A 313 3.62 37.01 -2.01 3.39 37.97 -3.04 3.51 37.49 -2.52 3 0 26.72 -999 ? C4 PEG A 3 >TRP^A 314 3.73 32.21 1.20 4.88 28.79 2.73 4.31 30.50 1.96 3 0 27.51 -999 ? C4 PEG A 2 >GLU^A 315 6.86 33.51 -6.12 7.63 34.30 -4.28 7.25 33.91 -5.20 2 0 27.31 -999 ? C4 PEG A 2 >ALA^A 316 3.83 28.31 -6.76 2.77 28.18 -7.81 3.30 28.25 -7.28 2 0 35.17 -999 ? C4 PEG A 2 >GLN^A 317 8.43 29.71 -8.95 10.14 29.63 -7.68 9.28 29.67 -8.32 2 0 30.35 -999 ? C4 PEG A 2 >MET?A 318 8.72 27.02 -4.94 7.88 30.01 -1.96 8.30 28.52 -3.45 2 0 27.47 -999 ? C4 PEG A 2 >VAL^A 319 7.33 23.45 -4.90 5.35 22.49 -4.87 6.34 22.97 -4.88 3 0 34.06 -999 ? C3 PEG A 2 >HIS^A 320 10.12 22.41 -10.35 11.06 21.21 -11.79 10.59 21.81 -11.07 3 0 36.78 -999 ? O4 PEG A 2 >GLU^A 321 14.04 26.77 -6.59 14.28 28.86 -6.81 14.16 27.82 -6.70 2 0 28.21 -999 ? O4 PEG A 2 >PHE^A 322 13.00 25.79 -2.49 14.16 28.26 -3.16 13.58 27.03 -2.82 3 0 26.80 -999 ? C4 PEG A 2 >GLY^A 323 10.66 20.22 -3.14 10.24 20.93 -3.02 10.45 20.58 -3.08 1 0 32.66 -999 ? C3 PEG A 2 >LYS^A 324 6.97 19.54 -2.71 2.55 15.57 -4.49 4.76 17.55 -3.60 2 0 40.56 -999 ? C3 PEG A 2 >ASP^A 325 7.73 16.70 1.20 6.78 15.03 0.33 7.26 15.86 0.76 2 0 36.49 -999 ? C3 PEG A 2 >LEU^A 326 10.78 21.12 1.75 12.24 22.30 2.91 11.51 21.71 2.33 3 0 28.29 -999 ? C3 PEG A 2 >ILE^A 327 7.33 24.17 -0.58 7.88 25.50 -0.41 7.61 24.84 -0.50 3 0 29.69 -999 ? C3 PEG A 2 >CYH^A 328 3.92 21.99 1.66 2.78 21.14 -0.75 3.35 21.56 0.46 2 0 35.00 -999 ? C3 PEG A 2 >ASP^A 329 6.37 20.27 5.60 6.06 18.19 5.40 6.21 19.23 5.50 2 0 32.57 -999 ? C3 PEG A 2 >ALA^A 330 6.21 24.76 5.61 7.24 25.52 4.73 6.72 25.14 5.17 2 0 26.96 -999 ? C3 PEG A 2 >MET?A 331 2.77 25.98 4.48 0.57 28.13 2.89 1.67 27.06 3.69 2 0 29.59 -999 ? C4 PEG A 3 >LYS^A 332 1.02 23.56 6.86 1.27 17.65 6.79 1.15 20.60 6.82 2 0 35.53 -999 ? C3 PEG A 2 >MET?A 333 3.28 24.64 9.72 7.30 23.28 10.02 5.29 23.96 9.87 2 0 26.78 -999 ? C3 PEG A 2 >TRP^A 334 2.68 31.42 8.74 1.05 32.52 5.34 1.86 31.97 7.04 3 0 25.67 -999 ? C4 PEG A 3 >VAL^A 335 -1.09 28.08 8.93 -2.50 27.86 7.27 -1.80 27.97 8.10 3 0 27.41 -999 ? C4 PEG A 3 >THR^A 336 -1.48 25.58 11.73 -0.76 23.63 11.10 -1.12 24.60 11.41 2 0 31.41 -999 ? C4 PEG A 3 >GLY^A 337 0.94 27.46 14.00 0.30 27.78 13.60 0.62 27.62 13.80 1 0 28.29 -999 ? C2 PEG A 2 >THR^A 338 -0.89 30.73 13.38 -0.79 32.18 11.76 -0.84 31.45 12.57 2 0 23.46 -999 ? C4 PEG A 3 >LYS^A 339 -4.29 29.16 14.13 -8.79 30.50 11.84 -6.54 29.83 12.99 2 0 22.89 -999 ? C4 PEG A 3 >GLU^A 340 -1.50 25.92 18.70 0.10 24.55 18.63 -0.70 25.24 18.67 2 0 30.31 -999 ? C2 PEG A 2 >ARG^A 341 1.63 32.44 19.25 3.99 34.30 19.85 2.81 33.37 19.55 2 0 22.14 -999 ? C2 PEG A 2 >TRP^A 342 -2.56 35.71 18.36 0.92 34.86 16.70 -0.82 35.29 17.53 3 0 20.82 -999 ? O4 PEG A 3 >PRO^A 343 -7.40 30.52 19.19 -6.90 31.25 17.14 -7.15 30.89 18.17 3 0 22.94 -999 ? O4 PEG A 3 >ASP^A 344 -10.56 34.43 16.46 -11.72 33.34 17.92 -11.14 33.88 17.19 2 0 20.17 -999 ? O4 PEG A 3 >THR^A 345 -7.34 34.70 12.81 -5.17 34.77 12.58 -6.25 34.74 12.70 2 0 19.37 -999 ? C4 PEG A 3 >HIS^A 346 -11.16 36.33 10.32 -12.71 36.29 11.73 -11.93 36.31 11.03 3 0 17.11 -999 ? C4 PEG A 3 >PHE^A 347 -5.57 32.19 7.08 -3.35 31.65 8.70 -4.46 31.92 7.89 3 0 22.98 -999 ? C4 PEG A 3 >VAL^A 348 -8.84 36.13 3.67 -9.64 37.63 5.09 -9.24 36.88 4.38 3 0 18.78 -999 ? C4 PEG A 3 >THR^A 349 -8.04 37.43 0.22 -9.78 37.28 -1.06 -8.91 37.36 -0.42 2 0 21.60 -999 ? C4 PEG A 3 >PHE^A 350 -3.44 40.51 -0.82 -0.88 39.98 0.17 -2.16 40.25 -0.33 3 0 20.91 -999 ? C4 PEG A 3 >GLY^A 351 -9.00 42.22 -1.93 -8.97 41.83 -1.21 -8.98 42.03 -1.57 1 0 18.87 -999 ? O2 PEG A 3 >GLU^A 352 -12.59 39.00 0.79 -12.72 37.32 2.08 -12.65 38.16 1.44 2 0 19.63 -999 ? C4 PEG A 3 >PHE^A 353 -6.96 42.96 4.93 -5.83 44.73 6.80 -6.39 43.85 5.86 3 0 12.92 -999 ? C4 PEG A 3 >GLY^A 354 -8.48 45.89 1.67 -9.18 45.50 1.89 -8.83 45.69 1.78 1 0 13.93 -999 ? O2 PEG A 3 >GLU^A 355 -12.94 45.92 -1.03 -13.31 47.92 -1.65 -13.13 46.92 -1.34 2 0 15.22 -999 ? C2 PEG A 3 >LEU^A 356 -12.23 44.43 5.93 -13.42 42.69 6.43 -12.83 43.56 6.18 3 0 12.23 -999 ? C4 PEG A 3 >TRP^A 357 -7.16 49.44 7.15 -7.05 52.74 5.03 -7.11 51.09 6.09 3 0 8.25 -999 ? O2 PEG A 3 >ARG^A 358 -12.14 51.23 -0.55 -14.62 51.75 -2.37 -13.38 51.49 -1.46 2 0 14.45 -999 ? C2 PEG A 3 >LYS^A 359 -15.20 50.15 5.00 -19.41 45.85 7.11 -17.30 48.00 6.06 2 0 12.44 -999 ? C3 PEG A 3 >GLN^A 360 -12.58 51.08 10.55 -13.99 50.60 12.05 -13.29 50.84 11.30 2 0 -4.05 -999 ? C3 PEG A 3s >TYR^A 361 -9.34 52.91 8.58 -8.69 51.65 10.99 -9.01 52.28 9.79 3 0 -4.25 -999 ? O2 PEG A 3s >LYS^A 362 -12.34 56.78 4.84 -16.20 53.49 3.40 -14.27 55.14 4.12 2 0 8.99 -999 ? C2 PEG A 3 >SER^A 363 -9.35 59.17 4.80 -9.50 60.95 6.40 -9.42 60.06 5.60 2 0 7.70 -999 ? O1 PEG A 3 >ASN^A 364 -4.58 59.46 5.24 -4.41 58.22 3.50 -4.49 58.84 4.37 2 0 11.55 -999 ? O2 PEG A 3 >ASP^A 365 -7.93 62.36 9.10 -7.31 64.04 8.02 -7.62 63.20 8.56 2 0 9.83 -999 ? O1 PEG A 3 >ASP^A 366 -9.71 57.33 9.55 -11.33 58.56 9.01 -10.52 57.95 9.28 2 0 3.92 -999 ? C2 PEG A 3 >TRP^A 367 -5.30 55.73 7.63 -1.44 56.37 7.57 -3.37 56.05 7.60 3 0 9.41 -999 ? O2 PEG A 3 >ASN^A 368 -2.68 57.26 14.29 -0.99 58.15 15.18 -1.84 57.70 14.74 2 0 11.11 -999 ? O4 PEG A 3 >TYR^A 369 -1.02 52.23 11.15 -3.05 52.00 9.24 -2.03 52.11 10.20 3 0 9.63 -999 ? C4 PEG A 3 >ARG^A 370 1.25 54.55 18.90 -0.93 53.70 20.93 0.16 54.13 19.91 2 0 11.72 -999 ? O4 PEG A 3 >PHE^A 371 3.85 48.24 14.14 1.77 48.08 12.28 2.81 48.16 13.21 3 0 14.73 -999 ? C4 PEG A 3 >VAL^A 372 6.97 47.86 19.04 6.84 47.80 21.21 6.90 47.83 20.13 3 0 14.05 -999 ? C3 PEG A 1 >GLU^A 373 10.08 43.20 16.84 11.10 42.94 15.03 10.59 43.07 15.93 2 0 13.22 -999 ? C3 PEG A 1 >ARG^A 374 12.43 43.81 24.08 13.00 45.05 26.83 12.72 44.43 25.45 2 0 12.55 -999 ? C3 PEG A 1 >GLY^A 375 14.50 40.96 18.31 14.07 40.81 19.01 14.29 40.89 18.66 1 0 10.09 -999 ? C2 PEG A 2 >SER^A 376 13.57 37.29 18.32 14.19 36.28 16.19 13.88 36.79 17.25 2 0 12.23 -999 ? C2 PEG A 2 >GLY^A 377 17.10 36.28 19.17 16.74 36.13 18.48 16.92 36.20 18.83 1 0 9.74 -999 ? C2 PEG A 2 >LEU^A 378 16.13 33.46 15.52 15.12 31.91 16.62 15.62 32.69 16.07 3 0 13.45 -999 ? C2 PEG A 2 >GLY^A 379 19.62 35.22 13.06 19.45 35.65 13.75 19.54 35.43 13.41 1 0 9.52 -999 ? C3 PEG A 2 >ASP^A 380 19.96 39.50 10.92 18.42 39.15 9.51 19.19 39.33 10.22 2 0 9.44 -999 ? C4 PEG A 2 >SER^A 381 16.61 39.67 14.52 14.26 39.53 15.22 15.44 39.60 14.87 2 0 10.97 -999 ? C3 PEG A 2 >TYR^A 382 21.05 41.42 15.79 22.61 40.56 13.63 21.83 40.99 14.71 3 0 -3.59 -999 ? C3 PEG A 2s >ASN^A 383 18.10 39.15 21.61 20.11 38.84 22.29 19.10 38.99 21.95 2 0 7.01 -999 ? C2 PEG A 2 >ASN^A 384 20.90 43.79 22.18 21.66 44.47 20.32 21.28 44.13 21.25 2 0 -3.25 -999 ? C1 PEG A 2s >LEU^A 385 17.63 45.82 18.41 19.47 46.52 17.45 18.55 46.17 17.93 3 0 5.39 -999 ? O4 PEG A 1 >GLU^A 386 12.11 48.22 22.06 11.57 48.66 24.05 11.84 48.44 23.05 2 0 10.57 -999 ? C3 PEG A 1 >ILE^A 387 12.58 48.66 16.17 12.31 48.43 14.80 12.45 48.55 15.48 3 0 9.18 -999 ? C3 PEG A 1 >LYS^A 388 9.34 51.44 17.72 8.80 52.76 23.91 9.07 52.10 20.82 2 0 12.71 -999 ? C3 PEG A 1 >TRP^A 389 9.10 50.12 12.46 10.11 53.01 10.00 9.61 51.57 11.23 3 0 13.22 -999 ? O2 PEG A 1 >PHE^A 390 5.79 56.37 16.50 6.65 55.77 19.08 6.22 56.07 17.79 3 0 14.91 -999 ? O2 PEG A 1 >MET?A 391 3.11 55.98 11.04 3.98 52.05 9.72 3.54 54.02 10.38 2 0 15.50 -999 ? C4 PEG A 3 >ASN^A 392 0.37 59.60 11.49 2.01 60.94 11.62 1.19 60.27 11.55 2 0 14.99 -999 ? O2 PEG A 3 >LYS^A 393 -0.70 60.76 7.36 -4.58 65.35 6.66 -2.64 63.06 7.01 2 0 13.04 -999 ? O1 PEG A 3 >GLU^A 394 0.57 65.30 8.18 0.25 67.09 9.24 0.41 66.19 8.71 2 0 16.99 -999 ? C1 PEG A 3 >PHE^A 395 5.70 62.11 10.95 5.01 62.22 13.67 5.36 62.17 12.31 3 0 18.56 -999 ? O2 PEG A 3 >ARG^A 396 8.17 55.37 7.13 10.26 53.71 5.62 9.21 54.54 6.37 2 0 16.48 -999 ? O2 PEG A 1 >LEU^A 397 8.77 58.66 13.60 9.97 59.62 15.18 9.37 59.14 14.39 3 0 13.65 -999 ? O2 PEG A 1 >ALA^A 398 11.33 54.84 13.82 11.96 53.87 12.83 11.64 54.35 13.32 2 0 10.40 -999 ? O2 PEG A 1 >LEU^A 399 12.49 55.35 18.36 11.83 57.38 18.66 12.16 56.36 18.51 3 0 9.33 -999 ? O2 PEG A 1 >LEU^A 400 16.78 51.85 16.76 17.47 49.85 16.17 17.12 50.85 16.47 3 0 -4.19 -999 ? C3 PEG A 1s >ARG^A 401 15.88 52.36 24.83 14.61 50.20 26.63 15.24 51.28 25.73 2 0 9.69 -999 ? C3 PEG A 1 >ASP^A 402 21.49 49.20 22.49 22.68 47.78 23.49 22.08 48.49 22.99 2 0 -5.05 -999 ? C4 PEG A 1s >TRP^A 403 16.13 45.53 23.88 16.30 42.77 26.66 16.21 44.15 25.27 3 0 10.22 -999 ? C1 PEG A 2 >HIS^A 404 20.97 43.37 25.65 20.16 41.52 25.07 20.57 42.44 25.36 3 0 7.18 -999 ? C1 PEG A 2 >THR^A 405 22.75 48.74 27.82 24.45 49.58 26.80 23.60 49.15 27.31 2 0 7.97 -999 ? C4 PEG A 1 >ASN^A 407 20.70 54.79 31.39 19.92 54.39 33.34 20.31 54.59 32.37 2 0 14.54 -999 ? C4 PEG A 1 >SER^A 408 21.01 53.87 26.58 22.07 52.97 24.55 21.54 53.42 25.56 2 0 5.68 -999 ? C4 PEG A 1 >PRO^A 409 20.30 57.67 24.27 19.16 55.92 25.11 19.73 56.79 24.69 3 0 7.67 -999 ? O2 PEG A 1 >ALA^A 410 16.44 55.53 21.76 14.93 55.42 21.71 15.69 55.48 21.74 2 0 7.26 -999 ? O2 PEG A 1 >TYR^A 411 20.20 56.82 18.99 22.23 57.33 20.84 21.22 57.08 19.91 3 0 4.14 -999 ? O1 PEG A 1 >VAL^A 412 15.81 58.19 15.50 14.72 60.06 14.96 15.26 59.12 15.23 3 0 8.86 -999 ? C1 PEG A 1 >ILE^A 413 16.96 54.33 12.81 16.86 53.06 13.35 16.91 53.69 13.08 3 0 6.55 -999 ? O2 PEG A 1 >ASP^A 414 13.12 55.81 9.70 12.38 56.11 7.78 12.75 55.96 8.74 2 0 13.81 -999 ? C1 PEG A 1 >PHE^A 415 11.42 62.48 10.92 9.49 64.49 11.12 10.46 63.49 11.02 3 0 16.32 -999 ? C1 PEG A 1 >THR^A 416 10.24 60.51 6.59 10.48 58.86 5.17 10.36 59.69 5.88 2 0 17.51 -999 ? C1 PEG A 1 >ARG^A 417 9.30 66.65 7.64 8.23 69.41 8.27 8.76 68.03 7.95 2 0 22.62 -999 ? C1 PEG A 1 >TYR^A 418 4.25 60.77 4.53 5.15 58.20 5.14 4.70 59.49 4.84 3 0 18.41 -999 ? O2 PEG A 3 >ASP^A 419 3.45 67.57 5.40 5.25 68.05 6.41 4.35 67.81 5.90 2 0 22.14 -999 ? O2 PEG A 3 >LEU^A 420 8.00 67.28 2.06 9.37 68.23 3.46 8.68 67.76 2.76 3 0 24.08 -999 ? C1 PEG A 1 >GLN^A 421 5.50 68.26 -4.38 5.33 69.79 -5.85 5.41 69.03 -5.11 2 0 28.63 -999 ? C2 PEG A 3 >ALA^A 422 6.82 64.22 -3.47 6.35 62.90 -2.75 6.58 63.56 -3.11 2 0 24.54 -999 ? O2 PEG A 3 >HIS^A 423 9.06 64.49 -7.97 11.10 64.93 -7.83 10.08 64.71 -7.90 3 0 29.84 -999 ? C1 PEG A 1 >GLU^A 424 5.70 58.56 -8.06 3.96 57.60 -8.75 4.83 58.08 -8.41 2 0 25.99 -999 ? O2 PEG A 3 >PRO^A 425 10.92 57.20 -10.38 9.83 59.00 -11.06 10.38 58.10 -10.72 3 0 30.59 -999 ? C1 PEG A 1 >ALA^A 426 9.23 60.19 -15.15 10.09 61.12 -16.01 9.66 60.66 -15.58 2 0 35.89 -999 ? O2 PEG A 3 >ASP^A 427 6.88 57.65 -18.55 4.84 57.34 -18.21 5.86 57.49 -18.38 2 0 34.36 -999 ? O2 PEG A 3 >PRO^A 428 9.28 53.53 -16.17 9.82 55.11 -17.63 9.55 54.32 -16.90 3 0 35.72 -999 ? O2 PEG A 3 >SER^A 429 10.51 52.12 -20.67 11.98 52.99 -22.39 11.24 52.56 -21.53 2 0 39.97 -999 ? O4 PEG A 2 >PRO^A 430 10.10 47.97 -21.90 11.71 49.26 -21.00 10.91 48.61 -21.45 3 0 38.74 -999 ? O4 PEG A 2 >GLU^A 431 15.43 51.61 -24.12 13.37 52.05 -24.37 14.40 51.83 -24.25 2 0 41.16 -999 ? O4 PEG A 2 >LYS^A 432 15.57 52.87 -19.59 12.30 55.80 -22.51 13.93 54.34 -21.05 2 0 40.69 -999 ? O4 PEG A 2 >PRO^A 433 15.83 49.92 -16.48 14.56 51.70 -16.95 15.19 50.81 -16.71 3 0 33.22 -999 ? O4 PEG A 2 >ALA^A 434 13.59 53.71 -13.23 12.54 54.81 -13.22 13.06 54.26 -13.23 2 0 31.93 -999 ? C1 PEG A 1 >LYS^A 435 14.51 51.34 -10.39 17.80 46.61 -12.70 16.16 48.98 -11.54 2 0 28.02 -999 ? O4 PEG A 2 >ASP^A 436 15.75 54.53 -7.12 15.83 55.27 -5.11 15.79 54.90 -6.11 2 0 23.23 -999 ? C1 PEG A 1 >TRP^A 437 10.59 53.35 -9.14 7.38 54.88 -10.77 8.98 54.11 -9.96 3 0 30.04 -999 ? O2 PEG A 3 >SER^A 438 11.86 55.41 -2.68 14.19 56.11 -2.41 13.02 55.76 -2.54 2 0 21.29 -999 ? C1 PEG A 1 >LEU^A 439 8.88 58.31 -0.40 7.60 60.02 -0.18 8.24 59.16 -0.29 3 0 22.98 -999 ? C1 PEG A 1 >ILE^A 440 14.60 58.94 0.86 15.70 57.97 1.05 15.15 58.46 0.96 3 0 18.24 -999 ? C1 PEG A 1 >ASN^A 441 12.66 63.96 2.81 10.96 63.24 3.85 11.81 63.60 3.33 2 0 19.74 -999 ? C1 PEG A 1 >LYS^A 442 15.14 63.71 6.41 13.53 68.60 7.90 14.33 66.15 7.16 2 0 19.31 -999 ? C1 PEG A 1 >ILE^A 443 16.51 60.35 9.40 17.30 60.46 10.67 16.90 60.40 10.03 3 0 10.95 -999 ? C1 PEG A 1 >ASN^A 444 16.10 56.88 4.71 15.68 54.94 3.99 15.89 55.91 4.35 2 0 14.77 -999 ? C1 PEG A 1 >GLN^A 445 14.85 51.88 7.11 13.17 50.64 7.53 14.01 51.26 7.32 2 0 13.31 -999 ? O2 PEG A 1 >LYS^A 446 18.83 52.11 5.30 15.35 48.10 3.92 17.09 50.10 4.61 2 0 14.94 -999 ? C4 PEG A 2 >ALA^A 447 21.49 54.58 6.51 22.02 53.83 7.75 21.76 54.21 7.13 2 0 9.42 -999 ? C1 PEG A 1 >LEU^A 448 22.45 54.50 1.82 22.23 52.35 1.45 22.34 53.43 1.63 3 0 15.55 -999 ? C1 PEG A 1 >ARG^A 449 20.50 60.18 1.54 18.02 61.31 3.01 19.26 60.74 2.28 2 0 16.45 -999 ? C1 PEG A 1 >PRO^A 450 27.07 61.45 4.13 25.41 60.49 5.31 26.24 60.97 4.72 3 0 14.44 -999 ? O1 PEG A 1 >GLN^A 451 20.68 62.70 5.24 19.83 64.07 3.86 20.25 63.39 4.55 2 0 16.81 -999 ? C1 PEG A 1 >ASP^A 452 20.82 58.02 7.00 19.68 58.57 5.30 20.25 58.29 6.15 2 0 12.95 -999 ? C1 PEG A 1 >LYS^A 453 23.22 58.79 11.07 27.66 61.19 14.88 25.44 59.99 12.97 2 0 8.08 -999 ? O1 PEG A 1 >PRO^A 454 21.40 55.59 13.44 21.46 57.82 13.45 21.43 56.71 13.45 3 0 4.63 -999 ? C1 PEG A 1 >VAL^A 455 20.40 60.83 16.31 20.29 62.35 14.75 20.34 61.59 15.53 3 0 7.83 -999 ? O1 PEG A 1 >LEU^A 456 19.06 62.29 20.75 20.10 61.31 22.37 19.58 61.80 21.56 3 0 9.11 -999 ? O1 PEG A 1 >ILE^A 457 13.78 62.46 19.48 12.46 62.40 19.93 13.12 62.43 19.71 3 0 12.46 -999 ? O2 PEG A 1 >ASP^A 458 16.31 66.54 21.98 14.55 65.97 23.03 15.43 66.26 22.50 2 0 15.34 -999 ? C1 PEG A 1 >LYS^A 459 18.74 66.75 17.70 22.07 65.25 21.12 20.41 66.00 19.41 2 0 11.25 -999 ? O1 PEG A 1 >LEU^A 460 14.72 66.30 14.93 14.59 64.23 14.25 14.66 65.26 14.59 3 0 13.77 -999 ? C1 PEG A 1 >GLU^A 461 16.43 70.59 11.36 16.14 70.82 9.28 16.28 70.71 10.32 2 0 19.49 -999 ? C1 PEG A 1 >LYS^A 462 12.58 72.41 15.61 9.08 74.98 18.42 10.83 73.69 17.01 2 0 24.74 -999 ? C1 PEG A 1 >GLU^A 463 11.35 71.93 10.66 11.37 72.40 8.58 11.36 72.16 9.62 2 0 22.98 -999 ? C1 PEG A 1 >ASP^A 464 11.75 67.61 12.36 12.22 67.89 10.33 11.98 67.75 11.34 2 0 18.41 -999 ? C1 PEG A 1 >GLN^A 465 12.33 68.35 17.79 13.48 69.28 19.31 12.90 68.82 18.55 2 0 17.69 -999 ? C1 PEG A 1 >ASP^A 466 6.80 71.68 15.61 7.76 73.18 16.70 7.28 72.43 16.16 2 0 23.99 -999 ? C1 PEG A 1 >LEU^A 467 5.96 67.57 12.32 4.77 66.82 10.64 5.37 67.20 11.48 3 0 21.04 -999 ? C1 PEG A 3 >ILE^A 468 7.70 64.45 16.37 8.77 63.53 16.39 8.24 63.99 16.38 3 0 16.97 -999 ? O2 PEG A 1 >ARG^A 469 5.45 69.99 21.21 8.44 70.48 20.64 6.94 70.23 20.92 2 0 21.74 -999 ? C1 PEG A 1 >LYS^A 470 1.56 67.30 17.21 -0.98 68.86 11.57 0.29 68.08 14.39 2 0 16.94 -999 ? O1 PEG A 3 >TYR^A 471 0.79 63.13 14.59 -0.47 63.87 12.22 0.16 63.50 13.40 3 0 14.71 -999 ? C1 PEG A 3 >TYR^A 472 3.56 60.21 18.13 2.48 58.96 15.86 3.02 59.58 16.99 3 0 15.49 -999 ? O4 PEG A 3 >PRO^A 473 1.72 64.71 23.01 3.71 64.33 22.01 2.71 64.52 22.51 3 0 19.28 -999 ? O4 PEG A 3 >GLU^A 474 4.39 59.72 24.21 2.96 59.98 22.64 3.68 59.85 23.42 2 0 17.29 -999 ? O4 PEG A 3 >LEU^A 475 8.22 61.04 21.21 7.73 59.11 20.47 7.98 60.07 20.84 3 0 14.96 -999 ? O2 PEG A 1 >LEU^A 476 9.20 66.04 22.42 9.85 66.38 20.36 9.53 66.21 21.39 3 0 17.85 -999 ? O2 PEG A 1