REMARK SOURCE hebe.pdb HEADER ISOMERASE 24-JUL-08 3DXO COMPND UNCHARACTERIZED SNOAL-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR. C58; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 GENE: 17739112, AGR_C_1349, ATU0744; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; 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 1 8 HET MSE A 42 8 HET MSE A 53 8 HET MSE B 1 13 HET MSE B 42 8 HET MSE B 53 8 HET PGE A 121 10 HET PEG A 122 7 HET PEG B 121 7 HET PEG B 122 7 HET PEG B 123 7 SITE 1 AC1 2 LEU A 41 LYS A 60 SITE 1 AC2 6 TYR A 11 TYR A 37 ASP A 39 PHE A 66 SITE 1 AC3 7 TYR B 11 TRP B 15 TYR B 37 ASP B 39 SITE 1 AC4 2 ALA B 56 LYS B 60 SITE 1 AC5 6 ASN A 20 GLU A 55 GLU B 18 ASN B 20 >MET?A 1 11.31 73.56 0.65 9.08 70.00 0.59 10.19 71.78 0.62 2 0 17.15 -999 ? O4 PEG B 121 >THR.A 2 9.77 76.38 2.71 8.94 76.79 4.68 9.36 76.59 3.69 2 0 20.39 -999 ? O4 PEG A 122 >GLN.A 3 15.28 79.09 1.06 16.26 78.05 -0.61 15.77 78.57 0.23 2 0 17.77 -999 ? O4 PEG A 122 >HIS.A 4 13.01 75.92 -2.87 15.00 75.27 -3.01 14.00 75.60 -2.94 3 0 15.59 -999 ? O4 PEG B 121 >LEU.A 5 6.99 77.93 -0.25 4.82 77.98 -0.35 5.91 77.96 -0.30 3 0 15.37 -999 ? O4 PEG A 122 >THR.A 6 8.90 81.95 0.42 9.70 82.38 2.36 9.30 82.16 1.39 2 0 16.48 -999 ? O4 PEG A 122 >ILE.A 7 12.25 82.15 -3.09 13.63 81.98 -3.25 12.94 82.07 -3.17 3 0 12.58 -999 ? O4 PEG A 122 >ALA.A 8 8.07 82.05 -4.98 7.38 80.74 -5.12 7.73 81.40 -5.05 2 0 9.80 -999 ? O4 PEG A 122 >GLN.A 9 4.46 82.53 -1.30 4.18 81.76 0.63 4.32 82.14 -0.33 2 0 14.92 -999 ? O4 PEG A 122 >THR.A 10 8.04 87.07 -2.49 9.74 87.62 -1.29 8.89 87.35 -1.89 2 0 12.68 -999 ? O4 PEG A 122 >TYR.A 11 9.14 86.13 -8.50 9.12 86.41 -11.24 9.13 86.27 -9.87 3 0 -4.34 -999 ? O4 PEG A 122s >LEU.A 12 3.90 85.73 -6.99 3.65 84.08 -8.45 3.78 84.90 -7.72 3 0 6.58 -999 ? O4 PEG A 122 >ALA.A 13 3.97 89.55 -4.41 4.46 89.53 -3.00 4.22 89.54 -3.71 2 0 11.38 -999 ? O4 PEG A 122 >ALA.A 14 6.15 91.97 -6.39 7.62 91.81 -6.69 6.88 91.89 -6.54 2 0 9.12 -999 ? O4 PEG A 122 >TRP.A 15 6.66 89.18 -10.79 6.53 90.66 -14.41 6.60 89.92 -12.60 3 0 3.88 -999 ? C3 PEG A 122 >ASN.A 16 0.24 90.31 -7.08 -0.08 88.51 -8.09 0.08 89.41 -7.59 2 0 8.54 -999 ? C3 PEG A 122 >GLU.A 17 2.84 96.51 -4.79 1.51 96.72 -3.18 2.17 96.61 -3.99 2 0 15.48 -999 ? C3 PEG A 122 >GLU.A 18 -3.41 98.23 -6.85 -3.24 100.17 -6.07 -3.32 99.20 -6.46 2 0 17.77 -999 ? C3 PEG A 122 >ASP~A 19 1.01 100.63 -4.29 1.43 102.62 -3.78 1.22 101.62 -4.04 2 0 19.26 -999 ? O1 PGE A 121 >ASN~A 20 4.03 102.09 -9.20 2.68 101.47 -10.75 3.36 101.78 -9.97 2 0 -12.48 -999 ? O1 PGE A 121s >GLU~A 21 5.56 105.23 -4.58 6.49 106.51 -3.18 6.02 105.87 -3.88 2 0 20.67 -999 ? O1 PGE A 121 >ARG~A 22 2.07 99.47 -0.64 -0.05 99.83 1.60 1.01 99.65 0.48 2 0 21.36 -999 ? C3 PEG A 122 >ARG~A 23 5.70 96.46 -9.09 3.00 97.48 -10.08 4.35 96.97 -9.59 2 0 11.59 -999 ? C3 PEG A 122 >ARG~A 24 10.01 102.99 -7.42 7.61 104.75 -8.23 8.81 103.87 -7.83 2 0 15.48 -999 ? O1 PGE A 121 >HIS~A 25 9.97 99.54 0.39 10.67 99.53 2.38 10.32 99.53 1.39 3 0 20.56 -999 ? O4 PEG A 122 >LEU~A 26 8.28 94.66 -3.02 6.42 94.24 -1.87 7.35 94.45 -2.45 3 0 14.04 -999 ? O4 PEG A 122 >VAL~A 27 12.05 94.92 -5.45 11.98 95.12 -7.62 12.01 95.02 -6.53 3 0 12.68 -999 ? O4 PEG A 122 >GLY~A 28 14.56 97.00 -3.45 14.18 96.27 -3.29 14.37 96.64 -3.37 1 0 16.93 -999 ? O4 PEG A 122 >GLN~A 29 12.64 95.57 1.05 14.11 96.36 2.42 13.38 95.96 1.73 2 0 20.45 -999 ? O4 PEG A 122 >ALA~A 30 14.04 91.15 -2.54 12.70 90.58 -3.04 13.37 90.86 -2.79 2 0 12.93 -999 ? O4 PEG A 122 >TRP^A 31 15.18 91.30 -9.04 11.59 90.29 -7.80 13.38 90.79 -8.42 3 0 9.70 -999 ? O4 PEG A 122 >ALA^A 32 19.94 92.32 -6.00 20.93 91.19 -6.32 20.44 91.76 -6.16 2 0 16.74 -999 ? O4 PEG A 122 >GLU^A 33 22.03 97.07 -5.51 23.24 98.59 -4.59 22.64 97.83 -5.05 2 0 22.67 -999 ? O4 PEG A 122 >ASN^A 34 24.65 92.64 -9.98 26.25 94.00 -9.82 25.45 93.32 -9.90 2 0 21.43 -999 ? O4 PEG A 122 >THR^A 35 20.11 91.44 -11.13 18.08 91.75 -10.37 19.10 91.60 -10.75 2 0 13.14 -999 ? O4 PEG A 122 >TYR^A 37 12.86 89.35 -15.58 10.34 88.23 -16.14 11.60 88.79 -15.86 3 0 -6.13 -999 ? O4 PEG A 122s >VAL^A 38 14.42 87.61 -19.17 15.72 86.60 -20.62 15.07 87.11 -19.90 3 0 9.01 -999 ? O1 PEG A 122 >ASP.A 39 10.02 85.99 -19.53 8.86 87.75 -19.95 9.44 86.87 -19.74 2 0 -3.24 -999 ? O1 PEG A 122s >PRO.A 40 8.59 83.54 -23.03 9.94 85.31 -23.22 9.27 84.42 -23.12 3 0 5.33 -999 ? O1 PEG A 122 >LEU.A 41 6.91 89.03 -23.42 5.11 88.03 -24.05 6.01 88.53 -23.74 3 0 -4.21 -999 ? C3 PGE A 121s >MET?A 42 10.61 90.98 -21.85 8.00 91.54 -18.75 9.31 91.26 -20.30 2 0 4.37 -999 ? C2 PGE A 121 >GLN^A 43 15.38 92.69 -22.11 16.79 92.32 -23.65 16.08 92.50 -22.88 2 0 9.11 -999 ? O4 PGE A 121 >GLY^A 44 15.27 94.05 -17.52 15.73 93.34 -17.52 15.50 93.69 -17.52 1 0 8.63 -999 ? O1 PGE A 121 >GLU^A 45 20.50 95.63 -16.41 22.32 94.94 -17.41 21.41 95.28 -16.91 2 0 15.31 -999 ? O1 PGE A 121 >GLY~A 46 18.74 96.34 -11.93 18.05 95.93 -12.14 18.39 96.13 -12.03 1 0 14.36 -999 ? O1 PGE A 121 >GLN~A 47 17.30 96.49 -7.01 18.25 97.23 -5.32 17.77 96.86 -6.16 2 0 18.14 -999 ? O4 PEG A 122 >GLN~A 48 16.59 102.06 -10.44 15.42 103.44 -9.34 16.00 102.75 -9.89 2 0 15.98 -999 ? O1 PGE A 121 >GLY~A 49 14.62 98.41 -14.36 14.31 98.16 -13.66 14.47 98.28 -14.01 1 0 10.02 -999 ? O1 PGE A 121 >ILE~A 50 13.41 94.29 -12.18 13.74 92.94 -11.96 13.57 93.62 -12.07 3 0 10.45 -999 ? O4 PEG A 122 >ALA~A 51 10.37 97.57 -11.07 10.74 98.56 -9.98 10.55 98.06 -10.52 2 0 11.62 -999 ? O1 PGE A 121 >ALA~A 52 9.80 99.61 -14.31 10.86 100.43 -15.03 10.33 100.02 -14.67 2 0 8.24 -999 ? O1 PGE A 121 >MET?A 53 9.39 96.45 -16.43 11.41 92.83 -17.11 10.40 94.64 -16.77 2 0 6.04 -999 ? O1 PGE A 121 >ILE~A 54 6.91 94.57 -12.54 6.93 93.58 -11.51 6.92 94.07 -12.03 3 0 7.74 -999 ? C3 PEG A 122 >GLU~A 55 4.37 100.71 -13.78 4.97 102.55 -13.02 4.67 101.63 -13.40 2 0 -10.65 -999 ? O1 PGE A 121s >ALA~A 56 4.89 98.42 -17.84 6.09 98.48 -18.69 5.49 98.45 -18.27 2 0 3.77 -999 ? O1 PGE A 121 >ALA~A 57 3.68 94.77 -18.03 4.44 93.55 -17.43 4.06 94.16 -17.73 2 0 4.47 -999 ? C2 PGE A 121 >ARG~A 58 1.73 94.91 -12.03 -0.77 94.83 -10.28 0.48 94.87 -11.15 2 0 10.69 -999 ? C3 PEG A 122 >GLN~A 59 0.80 100.55 -16.46 1.77 102.43 -16.50 1.29 101.49 -16.48 2 0 9.52 -999 ? C1 PGE A 121 >LYS~A 60 -0.81 96.35 -20.56 4.40 96.19 -24.09 1.80 96.27 -22.33 2 0 -2.78 -999 ? O2 PGE A 121s >PHE~A 61 -1.67 91.75 -19.62 -0.94 90.43 -22.00 -1.31 91.09 -20.81 3 0 6.79 -999 ? C3 PGE A 121 >PRO.A 62 -5.62 96.97 -17.87 -4.49 95.56 -16.60 -5.05 96.26 -17.23 3 0 11.58 -999 ? O2 PGE A 121 >GLY.A 63 -6.69 93.76 -13.44 -5.99 93.49 -13.74 -6.34 93.63 -13.59 1 0 13.60 -999 ? C3 PEG A 122 >TYR.A 64 -4.87 90.11 -16.66 -6.57 89.89 -18.87 -5.72 90.00 -17.76 3 0 11.08 -999 ? C2 PEG A 122 >ARG^A 65 -6.19 88.68 -9.16 -7.23 86.00 -8.05 -6.71 87.34 -8.61 2 0 14.05 -999 ? C3 PEG A 122 >PHE^A 66 1.26 87.13 -12.24 1.78 88.78 -14.36 1.52 87.95 -13.30 3 0 -3.94 -999 ? C3 PEG A 122s >VAL^A 67 -1.42 82.90 -8.86 -3.45 82.63 -8.19 -2.43 82.77 -8.52 3 0 10.39 -999 ? C4 PEG A 122 >LEU^A 68 1.59 80.16 -6.37 3.51 79.49 -5.68 2.55 79.83 -6.02 3 0 10.46 -999 ? O4 PEG A 122 >ALA^A 69 0.40 76.76 -9.31 0.20 76.68 -10.82 0.30 76.72 -10.07 2 0 11.13 -999 ? C4 PEG A 122 >GLY^A 70 1.84 73.56 -7.82 1.85 74.31 -7.48 1.85 73.93 -7.65 1 0 14.31 -999 ? C4 PEG A 122 >THR^A 71 4.63 73.33 -5.24 4.74 71.91 -3.56 4.68 72.62 -4.40 2 0 17.19 -999 ? O4 PEG A 122 >PRO^A 72 6.61 77.23 -4.88 7.11 75.14 -5.56 6.86 76.18 -5.22 3 0 12.68 -999 ? O4 PEG A 122 >ASP^A 73 10.83 71.91 -6.21 11.23 71.95 -8.28 11.03 71.93 -7.24 2 0 11.38 -999 ? O4 PEG B 121 >GLY^A 74 14.71 73.66 -6.07 14.62 73.05 -5.57 14.67 73.35 -5.82 1 0 12.08 -999 ? O4 PEG B 121 >HIS^A 75 18.84 72.13 -7.16 19.17 72.55 -9.19 19.01 72.34 -8.17 3 0 9.33 -999 ? O4 PEG B 121 >GLY.A 76 21.21 75.28 -3.82 20.36 75.42 -3.87 20.79 75.35 -3.85 1 0 14.47 -999 ? O4 PEG B 121 >ASN.A 77 21.49 79.96 -4.87 22.47 79.84 -6.77 21.98 79.90 -5.82 2 0 17.24 -999 ? O4 PEG B 121 >PHE^A 78 19.41 77.28 -9.21 21.60 78.12 -10.71 20.50 77.70 -9.96 3 0 13.96 -999 ? O4 PEG B 121 >THR^A 79 14.11 77.94 -6.93 13.08 78.90 -5.31 13.59 78.42 -6.12 2 0 12.41 -999 ? O4 PEG A 122 >ARG^A 80 10.96 73.98 -12.20 10.49 70.96 -12.13 10.72 72.47 -12.17 2 0 10.36 -999 ? O4 PEG B 121 >PHE^A 81 7.94 79.89 -8.73 8.73 82.50 -9.30 8.33 81.20 -9.02 3 0 6.60 -999 ? O4 PEG A 122 >SER^A 82 4.89 78.00 -11.87 5.51 76.20 -13.34 5.20 77.10 -12.60 2 0 9.58 -999 ? C4 PEG A 122 >TRP^A 83 4.67 82.21 -12.80 2.74 83.79 -15.84 3.71 83.00 -14.32 3 0 -3.34 -999 ? C4 PEG A 122s >ARG^A 84 -1.62 78.07 -14.32 -1.88 77.78 -17.38 -1.75 77.92 -15.85 2 0 11.32 -999 ? C2 PEG A 122 >LEU^A 85 -2.01 84.90 -16.49 -1.59 86.98 -17.00 -1.80 85.94 -16.75 3 0 6.76 -999 ? C2 PEG A 122 >ILE^A 86 -6.47 84.80 -12.47 -7.17 83.57 -12.62 -6.82 84.18 -12.54 3 0 12.44 -999 ? C3 PEG A 122 >SER.A 87 -8.35 87.55 -15.74 -10.32 87.92 -17.10 -9.33 87.74 -16.42 2 0 15.24 -999 ? C2 PEG A 122 >PRO.A 88 -9.36 91.82 -15.47 -9.87 89.95 -14.40 -9.61 90.88 -14.93 3 0 15.17 -999 ? C3 PEG A 122 >ASP.A 89 -14.17 87.97 -15.55 -12.93 87.19 -17.05 -13.55 87.58 -16.30 2 0 17.82 -999 ? C2 PEG A 122 >GLY.A 90 -11.53 85.11 -12.74 -11.53 85.18 -13.52 -11.53 85.14 -13.13 1 0 16.85 -999 ? C3 PEG A 122 >ASP.A 91 -11.05 83.57 -17.35 -12.89 82.83 -17.89 -11.97 83.20 -17.62 2 0 18.24 -999 ? C2 PEG A 122 >ASP^A 92 -7.23 79.81 -15.84 -5.19 79.26 -15.69 -6.21 79.54 -15.76 2 0 12.69 -999 ? C4 PEG A 122 >VAL^A 93 -5.98 82.75 -19.49 -6.17 84.89 -19.13 -6.07 83.82 -19.31 3 0 11.58 -999 ? C2 PEG A 122 >ALA^A 94 -2.41 81.46 -19.39 -1.72 82.55 -20.22 -2.07 82.01 -19.80 2 0 8.46 -999 ? C2 PEG A 122 >GLY^A 95 0.62 80.62 -17.33 0.89 80.72 -18.07 0.75 80.67 -17.70 1 0 7.56 -999 ? C2 PEG A 122 >GLY^A 96 4.38 80.51 -16.92 4.02 80.12 -16.30 4.20 80.32 -16.61 1 0 5.95 -999 ? C4 PEG A 122 >THR^A 97 7.31 78.88 -15.16 7.41 76.73 -15.21 7.36 77.80 -15.18 2 0 9.20 -999 ? C4 PEG A 122 >ASP^A 98 10.10 81.86 -12.90 8.77 83.14 -13.90 9.43 82.50 -13.40 2 0 -3.33 -999 ? O4 PEG A 122s >VAL^A 99 13.82 79.64 -12.47 15.11 78.04 -13.25 14.46 78.84 -12.86 3 0 10.37 -999 ? O4 PEG A 122 >VAL^A 100 15.11 82.17 -9.89 13.73 83.47 -8.83 14.42 82.82 -9.36 3 0 9.17 -999 ? O4 PEG A 122 >SER^A 101 18.68 82.43 -8.50 19.63 81.93 -10.70 19.15 82.18 -9.60 2 0 13.69 -999 ? O4 PEG A 122 >LEU^A 102 19.17 83.44 -3.88 17.09 83.54 -3.37 18.13 83.49 -3.63 3 0 15.20 -999 ? O4 PEG A 122 >ASN.A 103 23.49 87.00 -5.03 22.51 88.47 -3.84 23.00 87.73 -4.43 2 0 18.64 -999 ? O4 PEG A 122 >THR.A 104 25.18 84.68 -1.64 27.31 84.81 -2.09 26.24 84.74 -1.86 2 0 23.49 -999 ? O4 PEG A 122 >GLU.A 105 25.26 88.94 -0.29 25.94 90.91 -0.64 25.60 89.93 -0.47 2 0 23.62 -999 ? O4 PEG A 122 >GLY.A 106 19.84 85.98 -0.17 20.11 86.51 -0.64 19.97 86.24 -0.40 1 0 18.65 -999 ? O4 PEG A 122 >ARG.A 107 19.54 91.71 -0.95 19.91 94.71 -1.41 19.72 93.21 -1.18 2 0 19.94 -999 ? O4 PEG A 122 >ILE^A 108 15.88 87.78 -6.91 14.61 87.19 -7.31 15.24 87.49 -7.11 3 0 10.73 -999 ? O4 PEG A 122 >ASP^A 109 21.62 87.69 -8.55 22.07 85.57 -8.56 21.84 86.63 -8.55 2 0 16.05 -999 ? O4 PEG A 122 >ASN^A 110 19.90 85.23 -12.30 20.19 85.03 -14.37 20.04 85.13 -13.34 2 0 13.44 -999 ? O4 PEG A 122 >VAL^A 111 15.40 85.14 -13.32 13.59 85.73 -12.31 14.49 85.43 -12.81 3 0 7.74 -999 ? O4 PEG A 122 >VAL^A 112 14.60 83.25 -16.53 16.20 82.27 -17.79 15.40 82.76 -17.16 3 0 9.83 -999 ? O4 PEG A 122 >GLY^A 113 10.88 82.81 -17.37 11.38 82.71 -17.98 11.13 82.76 -17.67 1 0 6.07 -999 ? O1 PEG A 122 >PHE^A 114 10.92 79.09 -19.93 13.69 78.87 -20.03 12.31 78.98 -19.98 3 0 9.49 -999 ? O1 PEG A 122 >LEU^A 115 4.83 81.47 -22.16 4.48 83.64 -21.90 4.66 82.56 -22.03 3 0 4.83 -999 ? O1 PEG A 122 >ASP^A 116 2.79 77.04 -19.16 4.70 76.82 -18.24 3.74 76.93 -18.70 2 0 9.49 -999 ? O1 PEG A 122 >GLY.A 117 -0.69 76.90 -22.05 -0.42 76.48 -21.39 -0.55 76.69 -21.72 1 0 11.85 -999 ? O1 PEG A 122 >MET?B 1 10.90 75.90 -32.10 8.27 75.99 -29.60 9.58 75.94 -30.85 2 0 14.72 -999 ? O1 PEG A 122 >THR.B 2 12.94 73.43 -34.25 12.94 72.52 -36.19 12.94 72.97 -35.22 2 0 20.44 -999 ? O1 PEG B 121 >GLN.B 3 17.80 77.01 -32.27 17.28 78.40 -30.66 17.54 77.71 -31.47 2 0 17.78 -999 ? O1 PEG A 122 >HIS.B 4 13.81 76.35 -28.56 14.16 78.41 -28.33 13.99 77.38 -28.45 3 0 14.98 -999 ? O1 PEG A 122 >LEU.B 5 12.88 70.18 -31.44 11.88 68.24 -31.43 12.38 69.21 -31.43 3 0 15.40 -999 ? O1 PEG B 121 >THR.B 6 17.34 69.98 -31.88 18.25 70.52 -33.76 17.80 70.25 -32.82 2 0 16.60 -999 ? O1 PEG B 121 >ILE.B 7 18.92 72.73 -28.16 19.42 74.02 -27.93 19.17 73.37 -28.05 3 0 12.94 -999 ? O1 PEG B 121 >ALA.B 8 16.81 69.06 -26.50 15.32 69.11 -26.39 16.07 69.08 -26.45 2 0 9.88 -999 ? O1 PEG B 121 >GLN.B 9 15.66 65.75 -30.36 15.00 65.95 -32.34 15.33 65.85 -31.35 2 0 14.79 -999 ? O1 PEG B 121 >THR.B 10 21.32 66.71 -28.90 22.60 68.06 -30.02 21.96 67.39 -29.46 2 0 12.85 -999 ? O1 PEG B 121 >TYR.B 11 20.68 67.97 -22.83 20.85 67.65 -20.09 20.76 67.81 -21.46 3 0 -4.71 -999 ? O1 PEG B 121s >LEU.B 12 17.95 63.59 -24.68 16.36 64.06 -23.19 17.15 63.82 -23.94 3 0 6.24 -999 ? O1 PEG B 121 >ALA.B 13 21.50 61.96 -27.15 21.82 62.48 -28.51 21.66 62.22 -27.83 2 0 11.15 -999 ? O1 PEG B 121 >ALA.B 14 24.59 62.52 -25.01 25.18 63.87 -24.62 24.88 63.20 -24.82 2 0 9.17 -999 ? O1 PEG B 121 >TRP.B 15 22.21 64.22 -20.61 23.26 63.31 -16.95 22.74 63.77 -18.78 3 0 -3.55 -999 ? C2 PEG B 121s >ASN.B 16 20.29 58.17 -24.64 18.56 58.70 -23.58 19.43 58.44 -24.11 2 0 8.46 -999 ? O1 PEG B 121 >GLU.B 17 27.06 57.60 -26.58 26.66 56.15 -28.08 26.86 56.88 -27.33 2 0 8.70 -999 ? O2 PEG B 123 >GLU.B 18 25.69 51.28 -24.80 27.49 50.56 -25.66 26.59 50.92 -25.23 2 0 -5.32 -999 ? O2 PEG B 123s >ASP~B 19 30.09 53.95 -26.73 32.09 53.43 -26.87 31.09 53.69 -26.80 2 0 7.90 -999 ? O1 PEG B 123 >ASN~B 20 32.66 55.89 -22.01 33.46 57.55 -20.97 33.06 56.72 -21.49 2 0 -5.54 -999 ? O1 PEG B 123s >GLU~B 21 36.08 55.94 -26.32 37.65 56.64 -27.49 36.86 56.29 -26.90 2 0 11.75 -999 ? O1 PEG B 123 >ARG~B 22 29.61 55.62 -30.55 29.07 53.62 -32.85 29.34 54.62 -31.70 2 0 12.60 -999 ? O2 PEG B 123 >ARG~B 23 28.07 59.96 -22.20 27.98 57.12 -21.09 28.02 58.54 -21.64 2 0 -3.95 -999 ? O1 PEG B 123s >ARG~B 24 36.17 60.92 -23.40 36.62 57.95 -22.60 36.40 59.43 -23.00 2 0 8.72 -999 ? O1 PEG B 123 >HIS~B 25 34.85 61.79 -29.63 36.85 61.29 -29.26 35.85 61.54 -29.44 3 0 14.08 -999 ? O1 PEG B 123 >LEU~B 26 28.08 63.30 -28.06 26.93 61.89 -29.29 27.51 62.60 -28.68 3 0 12.87 -999 ? O1 PEG B 123 >VAL~B 27 29.91 66.46 -25.43 30.05 66.19 -23.26 29.98 66.33 -24.35 3 0 12.81 -999 ? O1 PEG B 121 >GLY~B 28 33.01 67.77 -27.26 32.17 67.79 -27.43 32.59 67.78 -27.34 1 0 16.29 -999 ? O1 PEG B 123 >GLN~B 29 31.05 66.93 -31.89 32.45 67.86 -33.23 31.75 67.40 -32.56 2 0 19.84 -999 ? O1 PEG B 123 >ALA~B 30 27.67 70.17 -28.32 26.51 69.26 -27.88 27.09 69.71 -28.10 2 0 13.10 -999 ? O1 PEG B 121 >TRP^B 31 28.07 70.80 -21.77 25.60 68.15 -23.21 26.83 69.47 -22.49 3 0 10.09 -999 ? O1 PEG B 121 >ALA^B 32 31.38 74.65 -24.59 30.85 76.01 -24.23 31.11 75.33 -24.41 2 0 17.32 -999 ? O1 PEG B 121 >GLU^B 33 36.53 74.34 -24.81 38.50 74.66 -25.58 37.51 74.50 -25.19 2 0 22.99 -999 ? C1 PEG B 121 >ASN^B 34 33.65 78.54 -20.34 35.62 79.31 -20.39 34.63 78.92 -20.36 2 0 21.73 -999 ? C1 PEG B 121 >THR^B 35 30.41 75.08 -19.45 29.68 73.20 -20.30 30.05 74.14 -19.87 2 0 13.43 -999 ? C1 PEG B 121 >ARG^B 36 30.12 76.19 -13.67 30.12 76.00 -10.58 30.12 76.09 -12.13 2 0 14.66 -999 ? C1 PEG B 122 >TYR^B 37 24.93 69.50 -15.46 22.77 67.79 -15.07 23.85 68.65 -15.27 3 0 -5.77 -999 ? C1 PEG B 121s >VAL^B 38 23.96 71.56 -11.82 23.60 73.13 -10.30 23.78 72.34 -11.06 3 0 9.63 -999 ? C4 PEG B 121 >ASP.B 39 20.46 68.42 -11.80 21.42 66.54 -11.39 20.94 67.48 -11.59 2 0 -3.75 -999 ? C4 PEG B 121s >PRO.B 40 17.40 68.17 -8.45 19.62 68.53 -8.14 18.51 68.35 -8.30 3 0 6.03 -999 ? O4 PEG B 121 >LEU.B 41 21.48 64.12 -7.94 19.75 62.97 -7.31 20.61 63.55 -7.62 3 0 4.24 -999 ? C4 PEG B 122 >MET?B 42 24.97 66.54 -9.37 24.45 63.93 -12.61 24.71 65.24 -10.99 2 0 4.39 -999 ? C2 PEG B 122 >GLN^B 43 28.71 69.93 -8.69 28.91 71.32 -7.07 28.81 70.62 -7.88 2 0 10.28 -999 ? C1 PEG B 122 >GLY^B 44 30.12 69.40 -13.23 29.72 70.15 -13.22 29.92 69.77 -13.23 1 0 8.84 -999 ? C1 PEG B 122 >GLU^B 45 34.04 73.30 -14.06 34.24 75.29 -13.13 34.14 74.30 -13.59 2 0 15.58 -999 ? C1 PEG B 122 >GLY~B 46 34.09 71.54 -18.58 33.37 71.12 -18.42 33.73 71.33 -18.50 1 0 14.67 -999 ? C1 PEG B 122 >GLN~B 47 33.74 70.36 -23.58 34.96 70.88 -25.21 34.35 70.62 -24.40 2 0 18.52 -999 ? C1 PEG B 121 >GLN~B 48 38.17 67.01 -20.03 38.93 65.34 -21.16 38.55 66.18 -20.60 2 0 14.86 -999 ? O1 PEG B 123 >GLY~B 49 33.83 66.89 -16.28 33.51 66.76 -17.00 33.67 66.82 -16.64 1 0 10.35 -999 ? C1 PEG B 122 >ILE~B 50 29.71 67.76 -18.67 28.63 68.66 -18.87 29.17 68.21 -18.77 3 0 10.35 -999 ? C1 PEG B 121 >ALA~B 51 31.35 63.62 -19.83 32.50 63.51 -20.85 31.93 63.57 -20.34 2 0 10.12 -999 ? O1 PEG B 123 >ALA~B 52 32.68 62.06 -16.56 33.86 62.56 -15.74 33.27 62.31 -16.15 2 0 8.32 -999 ? O1 PEG B 122 >MET?B 53 29.55 63.11 -14.62 27.20 66.53 -13.93 28.37 64.82 -14.28 2 0 6.31 -999 ? C1 PEG B 122 >ILE~B 54 27.02 61.90 -18.67 26.32 62.43 -19.77 26.67 62.17 -19.22 3 0 7.37 -999 ? C2 PEG B 121 >GLU~B 55 31.13 56.74 -17.33 33.08 56.45 -18.08 32.10 56.60 -17.70 2 0 4.51 -999 ? O1 PEG B 123 >ALA~B 56 29.13 58.15 -13.31 29.72 59.16 -12.34 29.42 58.65 -12.83 2 0 -3.38 -999 ? O1 PEG B 122s >ALA~B 57 25.34 58.77 -13.40 24.70 59.97 -14.09 25.02 59.37 -13.75 2 0 4.53 -999 ? C2 PEG B 122 >ARG~B 58 24.86 57.21 -19.48 23.63 55.05 -21.32 24.24 56.13 -20.40 2 0 -4.50 -999 ? C2 PEG B 123s >GLN~B 59 29.22 53.57 -14.89 31.35 53.50 -14.76 30.28 53.53 -14.82 2 0 4.97 -999 ? C1 PEG B 123 >LYS~B 60 24.52 54.06 -11.01 26.70 58.59 -7.22 25.61 56.32 -9.11 2 0 -3.20 -999 ? C3 PEG B 122s >PHE~B 61 20.11 55.51 -12.13 19.11 56.69 -9.73 19.61 56.10 -10.93 3 0 6.93 -999 ? C3 PEG B 122 >PRO.B 62 22.92 49.58 -13.89 22.25 51.32 -15.15 22.58 50.45 -14.52 3 0 5.67 -999 ? C4 PEG B 123 >GLY.B 63 19.76 50.23 -18.47 19.83 50.96 -18.12 19.80 50.59 -18.30 1 0 6.31 -999 ? C4 PEG B 123 >TYR.B 64 17.29 53.54 -15.22 16.18 52.14 -13.07 16.74 52.84 -14.14 3 0 10.35 -999 ? C3 PEG B 121 >ARG^B 65 15.80 53.20 -22.89 13.01 53.59 -24.12 14.41 53.40 -23.51 2 0 13.68 -999 ? C3 PEG B 123 >PHE^B 66 17.98 60.10 -19.34 19.69 59.17 -17.34 18.83 59.64 -18.34 3 0 -4.39 -999 ? O2 PEG B 121s >VAL^B 67 12.98 60.17 -23.07 11.83 58.49 -23.81 12.40 59.33 -23.44 3 0 10.20 -999 ? O1 PEG B 121 >LEU^B 68 12.00 64.17 -25.52 12.26 66.22 -26.15 12.13 65.19 -25.83 3 0 10.27 -999 ? O1 PEG B 121 >ALA^B 69 8.31 64.59 -22.74 8.12 64.41 -21.25 8.21 64.50 -22.00 2 0 11.23 -999 ? O1 PEG B 121 >GLY^B 70 6.21 67.38 -24.27 6.86 67.06 -24.60 6.54 67.22 -24.44 1 0 14.27 -999 ? O1 PEG B 121 >THR^B 71 7.46 70.06 -26.68 6.44 70.85 -28.40 6.95 70.46 -27.54 2 0 17.14 -999 ? O1 PEG B 121 >PRO^B 72 11.84 70.01 -26.85 10.19 71.43 -26.20 11.02 70.72 -26.53 3 0 12.82 -999 ? O1 PEG B 121 >ASP^B 73 9.07 76.20 -25.41 9.18 76.32 -23.29 9.12 76.26 -24.35 2 0 11.08 -999 ? O1 PEG A 122 >GLY^B 74 12.43 78.79 -25.33 11.89 79.02 -25.87 12.16 78.90 -25.60 1 0 11.47 -999 ? O1 PEG A 122 >HIS^B 75 12.98 83.13 -24.07 13.39 83.19 -22.02 13.19 83.16 -23.04 3 0 8.58 -999 ? O1 PEG A 122 >GLY.B 76 17.00 83.85 -27.16 16.72 83.02 -27.17 16.86 83.43 -27.17 1 0 13.67 -999 ? O1 PEG A 122 >ASN.B 77 21.22 81.85 -26.01 21.47 82.72 -24.07 21.34 82.28 -25.04 2 0 16.45 -999 ? O1 PEG A 122 >PHE^B 78 17.65 81.12 -21.79 19.32 82.60 -20.15 18.49 81.86 -20.97 3 0 13.19 -999 ? O1 PEG A 122 >THR^B 79 15.88 76.22 -24.33 16.33 74.92 -25.99 16.11 75.57 -25.16 2 0 12.84 -999 ? O1 PEG B 121 >ARG^B 80 10.63 75.07 -19.40 7.77 76.09 -19.58 9.20 75.58 -19.49 2 0 10.20 -999 ? O1 PEG A 122 >PHE^B 81 14.61 69.82 -22.82 17.27 69.23 -22.16 15.94 69.53 -22.49 3 0 6.88 -999 ? O1 PEG B 121 >SER^B 82 11.33 67.91 -19.92 10.01 69.25 -18.45 10.67 68.58 -19.18 2 0 9.77 -999 ? O1 PEG B 121 >TRP^B 83 15.03 65.68 -18.94 15.49 63.09 -16.00 15.26 64.39 -17.47 3 0 -3.74 -999 ? O1 PEG B 121s >ARG^B 84 8.21 62.03 -17.85 7.84 61.85 -14.83 8.02 61.94 -16.34 2 0 10.94 -999 ? O4 PEG B 121 >LEU^B 85 13.96 58.43 -15.38 15.90 57.73 -14.69 14.93 58.08 -15.04 3 0 6.57 -999 ? O2 PEG B 121 >ILE^B 86 12.05 54.73 -19.70 10.62 54.76 -19.63 11.34 54.75 -19.66 3 0 12.09 -999 ? O2 PEG B 121 >SER.B 87 13.45 51.61 -16.45 12.67 49.66 -15.16 13.06 50.64 -15.81 2 0 13.94 -999 ? C4 PEG B 123 >PRO.B 88 16.76 48.75 -16.62 14.93 49.21 -17.79 15.85 48.98 -17.21 3 0 10.45 -999 ? C4 PEG B 123 >ASP.B 89 11.04 46.30 -16.95 10.79 47.73 -15.40 10.92 47.01 -16.17 2 0 15.90 -999 ? C4 PEG B 123 >GLY.B 90 10.01 50.09 -19.68 10.04 50.04 -18.91 10.02 50.07 -19.30 1 0 15.97 -999 ? C3 PEG B 123 >ASP.B 91 8.58 51.12 -15.08 6.97 50.06 -14.43 7.77 50.59 -14.75 2 0 17.87 -999 ? C3 PEG B 121 >ASP^B 92 7.14 56.23 -16.58 7.54 58.30 -16.61 7.34 57.27 -16.59 2 0 12.56 -999 ? O2 PEG B 121 >VAL^B 93 9.97 55.84 -12.67 11.86 54.76 -13.06 10.92 55.30 -12.87 3 0 11.49 -999 ? C3 PEG B 121 >ALA^B 94 10.46 59.63 -12.62 11.57 59.75 -11.59 11.02 59.69 -12.11 2 0 8.12 -999 ? O4 PEG B 121 >GLY^B 95 11.51 62.66 -14.63 11.69 62.83 -13.86 11.60 62.74 -14.24 1 0 7.24 -999 ? O4 PEG B 121 >GLY^B 96 13.20 66.04 -14.87 12.71 65.92 -15.51 12.96 65.98 -15.19 1 0 5.87 -999 ? O4 PEG B 121 >THR^B 97 13.14 69.47 -16.48 11.32 70.62 -16.49 12.23 70.05 -16.49 2 0 9.47 -999 ? O1 PEG B 121 >ASP^B 98 17.19 70.66 -18.49 17.63 68.79 -17.67 17.41 69.73 -18.08 2 0 3.89 -999 ? O1 PEG B 121 >VAL^B 99 17.02 74.99 -18.77 16.11 76.78 -18.03 16.57 75.89 -18.40 3 0 11.01 -999 ? O1 PEG B 121 >VAL^B 100 19.94 75.02 -21.25 20.45 73.22 -22.37 20.19 74.12 -21.81 3 0 9.82 -999 ? O1 PEG B 121 >SER^B 101 21.92 78.08 -22.43 21.83 78.97 -20.18 21.88 78.52 -21.30 2 0 14.31 -999 ? O1 PEG B 121 >LEU^B 102 23.19 78.25 -27.01 22.34 76.30 -27.60 22.77 77.28 -27.30 3 0 15.74 -999 ? O1 PEG B 121 >ASN.B 103 28.33 80.32 -25.52 29.24 78.83 -26.74 28.78 79.57 -26.13 2 0 19.24 -999 ? O1 PEG B 121 >THR.B 104 27.25 83.00 -28.88 28.29 84.79 -28.29 27.77 83.89 -28.59 2 0 22.95 -999 ? O4 PGE A 121 >GLU.B 105 31.13 81.12 -30.10 33.16 80.78 -29.59 32.15 80.95 -29.85 2 0 24.12 -999 ? O1 PEG B 121 >GLY.B 106 25.98 77.74 -30.56 26.55 77.70 -30.06 26.27 77.72 -30.31 1 0 19.11 -999 ? O1 PEG B 121 >ARG.B 107 30.86 74.75 -29.64 33.68 73.62 -29.08 32.27 74.18 -29.36 2 0 20.31 -999 ? O1 PEG B 121 >ILE^B 108 25.40 73.17 -24.00 24.26 72.31 -23.68 24.83 72.74 -23.84 3 0 11.25 -999 ? O1 PEG B 121 >ASP^B 109 27.93 78.22 -22.04 26.30 79.58 -22.06 27.11 78.90 -22.05 2 0 16.73 -999 ? O1 PEG B 121 >ASN^B 110 24.75 77.79 -18.43 24.72 78.07 -16.30 24.73 77.93 -17.37 2 0 13.90 -999 ? C1 PEG B 121 >VAL^B 111 22.48 73.81 -17.67 22.14 71.99 -18.79 22.31 72.90 -18.23 3 0 8.32 -999 ? C1 PEG B 121 >VAL^B 112 20.26 73.86 -14.62 20.13 75.64 -13.31 20.20 74.75 -13.97 3 0 9.97 -999 ? C1 PEG B 121 >GLY^B 113 18.14 70.74 -13.99 18.27 71.20 -13.35 18.20 70.97 -13.67 1 0 6.34 -999 ? C1 PEG B 121 >PHE^B 114 14.72 72.46 -11.52 15.75 75.05 -11.32 15.23 73.76 -11.42 3 0 10.14 -999 ? O4 PEG B 121 >LEU^B 115 13.86 65.85 -9.53 15.61 64.47 -9.71 14.74 65.16 -9.62 3 0 -4.78 -999 ? O4 PEG B 121s >ASP^B 116 9.24 66.18 -12.81 10.02 67.96 -13.61 9.63 67.07 -13.21 2 0 9.16 -999 ? O4 PEG B 121 >GLY.B 117 7.38 63.16 -10.08 7.25 63.67 -10.81 7.31 63.41 -10.45 1 0 11.27 -999 ? O4 PEG B 121 >ALA.B 118 4.26 62.39 -12.20 3.26 61.26 -11.91 3.76 61.82 -12.05 2 0 15.34 -999 ? O4 PEG B 121