REMARK SOURCE hebe.pdb HEADER LYASE 26-MAR-08 3CNX COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES AVERMITILIS; SOURCE 3 ORGANISM_TAXID: 33903; SOURCE 4 STRAIN: DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165; SOURCE 5 ATCC: 31267; SOURCE 6 GENE: NP_825848.1, SAV4671; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 24 13 HET MSE A 81 8 HET MSE B 24 13 HET MSE B 81 8 HET MSE C 24 13 HET MSE C 81 8 HET CL A 170 1 HET MG B 170 1 HET CL B 171 1 HET MG C 170 1 HET CL C 171 1 HET UNL A 201 3 HET PGE A 202 10 HET UNL B 201 3 HET PG6 B 202 18 HET UNL C 201 3 HET PEG A 203 7 HET PEG A 204 7 HET GOL B 203 6 HET GOL B 204 6 HET PEG B 205 7 HET GOL C 202 6 HET PEG C 203 7 SITE 1 AC1 3 GLU B 25 PHE B 89 GLU C 123 SITE 1 AC2 3 GLU B 123 GLU C 25 PHE C 89 SITE 1 AC3 5 THR A 102 ARG A 139 ASP B 101 THR B 102 SITE 1 AC4 3 ASP C 101 THR C 102 ARG C 139 SITE 1 AC5 5 HIS A 61 PRO A 62 TYR A 77 GLU A 109 SITE 1 AC6 5 HIS B 61 PRO B 62 TYR B 77 GLU B 109 SITE 1 AC7 5 HIS C 61 PRO C 62 TYR C 77 GLU C 109 SITE 1 AC8 5 ASN A 110 ILE A 111 GLY A 129 LEU C 79 SITE 1 AC9 8 ASN B 110 ILE B 111 LEU B 112 LEU B 127 SITE 1 BC1 3 HIS A 95 SER B 68 GLU B 72 SITE 1 BC2 3 PRO B 62 ILE B 87 GLN B 130 SITE 1 BC3 5 LEU C 67 GLU C 72 ARG C 75 SER C 76 SITE 1 BC4 5 PHE A 29 SER A 33 LEU A 74 SER B 33 SITE 1 BC5 6 LEU B 91 THR B 92 ASN B 110 GLU C 123 SITE 1 BC6 5 GLU B 123 LEU B 124 GLY B 125 LEU C 91 SITE 1 BC7 4 GLU A 22 GLU A 25 PHE A 89 ARG C 75 >PRO~A 6 91.43 -3.86 20.66 90.75 -3.19 22.72 91.09 -3.53 21.69 3 0 15.15 -999 ? CL CL A 170 >THR~A 8 88.05 -3.81 27.08 89.12 -5.33 28.14 88.59 -4.57 27.61 2 0 17.62 -999 ? CL CL A 170 >ASP~A 9 90.93 -0.14 25.95 92.85 -0.74 26.48 91.89 -0.44 26.22 2 0 11.55 -999 ? CL CL A 170 >VAL~A 10 86.96 1.30 25.53 85.98 1.72 23.65 86.47 1.51 24.59 3 0 15.17 -999 ? O3 GOL B 203 >GLN~A 12 88.36 -1.54 31.48 87.07 -2.18 33.08 87.71 -1.86 32.28 2 0 15.87 -999 ? C1 PEG A 204 >VAL~A 13 87.56 4.12 29.80 88.76 5.20 28.30 88.16 4.66 29.05 3 0 13.46 -999 ? CL CL A 170 >GLY~A 14 83.80 4.48 29.70 84.29 4.24 30.34 84.05 4.36 30.02 1 0 10.83 -999 ? C1 PEG A 204 >LEU~A 15 83.77 1.93 33.85 82.37 0.31 33.97 83.07 1.12 33.91 3 0 10.63 -999 ? C1 PEG A 204 >ALA~A 16 86.06 5.79 34.33 87.49 5.87 33.85 86.77 5.83 34.09 2 0 12.27 -999 ? C1 PEG A 204 >ASN~A 17 83.85 8.57 31.13 83.17 10.43 30.35 83.51 9.50 30.74 2 0 8.66 -999 ? O1 PEG A 204 >THR~A 18 80.87 7.57 34.33 79.36 6.04 33.94 80.11 6.80 34.13 2 0 4.77 -999 ? C1 PEG A 204 >ALA~A 19 82.53 7.44 37.76 83.78 6.65 38.05 83.15 7.04 37.91 2 0 8.74 -999 ? C1 PEG A 204 >PHE~A 20 84.74 12.88 35.86 85.06 15.61 35.47 84.90 14.25 35.67 3 0 5.63 -999 ? O2 UNL A 201 >TYR~A 21 80.17 12.90 34.29 81.44 14.30 32.25 80.81 13.60 33.27 3 0 6.28 -999 ? O3 UNL A 201 >GLU~A 22 77.97 7.94 38.26 77.62 5.90 38.40 77.80 6.92 38.33 2 0 -4.21 -999 ? O2 PEG A 204s >ALA~A 23 81.22 11.37 41.94 82.73 11.33 41.86 81.98 11.35 41.90 2 0 9.78 -999 ? O1 PEG A 204 >MET?A 24 79.98 14.89 41.27 81.70 16.95 37.89 80.84 15.92 39.58 2 0 3.29 -999 ? O2 UNL A 201 >GLU~A 25 75.57 13.10 39.03 74.77 11.57 37.81 75.17 12.33 38.42 2 0 -3.15 -999 ? C2 PEG A 204s >ARG~A 26 77.88 8.62 44.78 80.57 8.09 43.43 79.22 8.35 44.10 2 0 8.94 -999 ? C2 PEG A 204 >GLY.A 27 79.14 15.11 46.09 79.34 14.32 46.05 79.24 14.71 46.07 1 0 11.58 -999 ? O2 UNL A 201 >ASP~A 28 81.73 11.17 46.23 83.12 9.80 47.05 82.43 10.48 46.64 2 0 9.22 -999 ? O4 PEG A 203 >PHE~A 29 86.66 16.59 47.36 89.10 17.77 46.74 87.88 17.18 47.05 3 0 -4.76 -999 ? C3 PEG A 203s >GLU~A 30 87.31 11.91 50.42 87.12 10.66 52.10 87.21 11.28 51.26 2 0 5.77 -999 ? O4 PEG A 203 >THR~A 31 86.54 9.71 44.96 84.96 8.26 44.61 85.75 8.99 44.79 2 0 9.51 -999 ? O4 PEG A 203 >LEU~A 32 85.78 13.91 42.64 85.92 15.64 41.28 85.85 14.78 41.96 3 0 8.26 -999 ? O2 UNL A 201 >SER~A 33 90.10 13.50 43.76 89.75 14.86 45.67 89.93 14.18 44.72 2 0 -3.51 -999 ? C3 PEG A 203s >SER~A 34 91.19 9.91 43.35 89.58 8.05 43.42 90.39 8.98 43.38 2 0 8.26 -999 ? C4 PEG A 203 >LEU~A 35 88.58 10.16 39.32 86.98 8.67 39.52 87.78 9.41 39.42 3 0 11.07 -999 ? C4 PEG A 203 >TRP~A 36 89.92 14.87 39.25 90.45 17.02 35.99 90.18 15.94 37.62 3 0 8.47 -999 ? O2 UNL A 201 >LEU.A 37 96.47 12.19 36.23 97.55 10.85 35.01 97.01 11.52 35.62 3 0 11.70 -999 ? CL CL A 170 >THR~A 38 98.92 12.59 39.94 98.60 11.42 41.70 98.76 12.01 40.82 2 0 8.33 -999 ? C1 PEG A 203 >PRO~A 39 102.58 14.88 38.89 101.91 12.74 39.00 102.25 13.81 38.95 3 0 10.89 -999 ? C1 PEG A 203 >ALA~A 40 103.06 9.70 41.24 102.63 9.75 42.70 102.85 9.72 41.97 2 0 11.34 -999 ? C1 PEG A 203 >ASP~A 41 99.08 8.31 38.76 97.57 8.01 40.14 98.32 8.16 39.45 2 0 11.51 -999 ? C1 PEG A 203 >LEU~A 42 103.08 9.43 35.74 101.42 10.75 35.33 102.25 10.09 35.53 3 0 10.70 -999 ? CL CL A 170 >GLY.A 43 105.85 7.27 38.66 105.76 8.03 38.39 105.80 7.65 38.52 1 0 14.36 -999 ? CL CL A 170 >VAL.A 44 107.48 10.72 38.58 107.11 12.56 37.45 107.30 11.64 38.02 3 0 14.92 -999 ? CL CL A 170 >PRO.A 51 110.89 17.46 35.34 109.31 18.76 34.32 110.10 18.11 34.83 3 0 17.02 -999 ? CL CL A 170 >ALA.A 52 107.89 18.45 30.77 108.22 17.31 29.85 108.06 17.88 30.31 2 0 13.09 -999 ? CL CL A 170 >ASP.A 53 104.33 19.87 33.22 104.99 21.39 34.52 104.66 20.63 33.87 2 0 15.08 -999 ? O1 PEG A 203 >ALA.A 54 104.34 14.93 32.93 105.40 13.82 32.98 104.87 14.37 32.96 2 0 10.97 -999 ? CL CL A 170 >GLY.A 55 100.99 14.13 34.53 101.14 14.92 34.35 101.07 14.53 34.44 1 0 11.35 -999 ? CL CL A 170 >VAL.A 56 100.07 17.76 35.25 101.10 19.65 35.55 100.58 18.70 35.40 3 0 11.68 -999 ? O1 PEG A 203 >VAL.A 57 96.36 18.17 35.02 95.72 17.17 36.91 96.04 17.67 35.96 3 0 9.99 -999 ? O1 PEG A 203 >SER^A 58 94.03 20.91 33.89 94.89 20.94 31.63 94.46 20.93 32.76 2 0 12.53 -999 ? O1 UNL A 201 >CYH^A 59 90.40 21.79 33.75 88.22 21.50 35.45 89.31 21.64 34.60 2 0 5.62 -999 ? O1 UNL A 201 >VAL^A 60 88.04 24.15 31.93 88.62 25.32 30.13 88.33 24.73 31.03 3 0 7.43 -999 ? O1 UNL A 201 >HIS.A 61 84.91 24.24 35.87 85.64 22.90 37.30 85.28 23.57 36.58 3 0 -4.01 -999 ? O1 UNL A 201s >PRO.A 62 80.67 24.16 31.89 82.31 25.68 31.66 81.49 24.92 31.77 3 0 -4.66 -999 ? O1 UNL A 201s >GLY.A 63 82.88 29.70 30.39 83.36 29.23 30.79 83.12 29.46 30.59 1 0 8.95 -999 ? CL CL B 171 >TRP.A 64 83.77 28.74 34.76 85.31 28.38 38.36 84.54 28.56 36.56 3 0 7.75 -999 ? O1 UNL A 201 >PRO.A 65 89.61 31.83 33.96 88.89 30.38 32.38 89.25 31.11 33.17 3 0 11.04 -999 ? CL CL B 171 >VAL^A 66 92.01 27.43 32.48 93.30 26.52 30.95 92.65 26.97 31.71 3 0 11.78 -999 ? O1 UNL A 201 >LEU^A 67 91.76 25.17 36.75 90.20 26.27 37.84 90.98 25.72 37.29 3 0 9.79 -999 ? O1 UNL A 201 >SER^A 68 96.16 24.06 36.07 97.03 25.28 34.19 96.59 24.67 35.13 2 0 13.49 -999 ? O1 PEG A 203 >GLY~A 69 97.59 21.60 38.51 96.72 21.71 38.39 97.16 21.65 38.45 1 0 8.20 -999 ? O1 PEG A 203 >ARG~A 70 97.12 15.88 42.06 94.74 14.13 42.78 95.93 15.00 42.42 2 0 4.82 -999 ? C1 PEG A 203 >GLY~A 71 95.45 22.31 43.50 95.13 22.32 42.75 95.29 22.32 43.13 1 0 4.30 -999 ? O1 PEG A 203 >GLU~A 72 94.86 26.77 40.51 95.66 27.74 38.79 95.26 27.26 39.65 2 0 11.47 -999 ? O1 PEG A 203 >VAL~A 73 91.64 21.90 39.72 91.96 20.63 37.98 91.80 21.26 38.85 3 0 8.30 -999 ? O1 PEG A 203 >LEU~A 74 91.54 19.05 43.74 91.54 16.98 43.09 91.54 18.01 43.42 3 0 -4.26 -999 ? C2 PEG A 203s >ARG~A 75 91.23 26.74 45.44 91.67 29.57 46.48 91.45 28.16 45.96 2 0 11.49 -999 ? O1 PEG A 203 >SER~A 76 87.42 24.18 42.03 87.81 23.33 39.77 87.61 23.76 40.90 2 0 7.55 -999 ? O2 UNL A 201 >TYR~A 77 86.06 19.26 40.50 85.79 19.00 37.77 85.93 19.13 39.14 3 0 -4.61 -999 ? O2 UNL A 201s >ALA~A 78 85.54 21.00 46.10 86.75 21.20 46.99 86.15 21.10 46.54 2 0 7.95 -999 ? C3 PEG A 203 >LEU~A 79 84.61 25.60 44.92 83.97 27.65 45.27 84.29 26.62 45.10 3 0 11.79 -999 ? O2 UNL A 201 >ILE~A 80 81.76 22.60 41.71 81.17 23.31 40.47 81.47 22.95 41.09 3 0 6.38 -999 ? O2 UNL A 201 >MET?A 81 80.37 20.48 45.15 82.58 16.86 45.00 81.48 18.67 45.08 2 0 9.43 -999 ? O2 UNL A 201 >ALA~A 82 80.19 22.62 48.27 81.36 23.29 49.01 80.78 22.95 48.64 2 0 13.39 -999 ? C3 PEG A 203 >ASN~A 83 78.49 26.01 45.33 79.88 27.39 46.07 79.18 26.70 45.70 2 0 13.21 -999 ? O2 UNL A 201 >THR.A 84 75.55 22.62 44.71 75.96 22.06 42.65 75.75 22.34 43.68 2 0 9.85 -999 ? O2 UNL A 201 >TYR^A 86 69.57 17.64 42.75 68.56 15.35 41.57 69.06 16.49 42.16 3 0 10.61 -999 ? O4 PEG A 204 >ILE^A 87 74.87 18.44 40.07 76.12 18.63 39.64 75.49 18.54 39.86 3 0 8.20 -999 ? O2 UNL A 201 >GLN^A 88 70.56 14.46 38.84 71.35 12.79 39.84 70.96 13.62 39.34 2 0 5.82 -999 ? C3 PEG A 204 >PHE^A 89 76.83 15.53 34.91 78.40 17.48 36.06 77.61 16.50 35.48 3 0 -5.13 -999 ? O3 UNL A 201s >PHE^A 90 70.37 13.48 32.31 68.76 13.50 34.56 69.56 13.49 33.43 3 0 4.81 -999 ? C3 PGE A 202 >LEU^A 91 76.67 11.39 29.45 78.26 12.03 30.74 77.47 11.71 30.10 3 0 5.48 -999 ? O1 PEG A 204 >THR^A 92 74.82 11.66 25.37 73.01 12.85 25.18 73.91 12.25 25.27 2 0 4.97 -999 ? O4 PGE A 202 >ASP^A 93 76.73 12.73 21.56 74.76 13.47 21.14 75.74 13.10 21.35 2 0 5.44 -999 ? C3 GOL B 203 >VAL^A 94 79.57 9.68 24.06 79.73 9.07 26.15 79.65 9.38 25.10 3 0 7.86 -999 ? O3 GOL B 203 >HIS^A 95 81.36 9.91 19.85 79.56 10.46 18.92 80.46 10.18 19.38 3 0 -3.86 -999 ? O3 GOL B 203s >VAL^A 96 85.74 7.08 22.98 85.78 5.90 24.87 85.76 6.49 23.92 3 0 10.73 -999 ? O3 GOL B 203 >SER^A 97 89.13 7.07 21.30 90.76 8.15 19.82 89.94 7.61 20.56 2 0 11.36 -999 ? CL CL A 170 >VAL^A 98 91.89 5.01 22.81 91.52 3.54 24.37 91.70 4.28 23.59 3 0 9.77 -999 ? CL CL A 170 >THR^A 99 95.42 5.41 21.55 95.62 6.67 19.82 95.52 6.04 20.69 2 0 7.51 -999 ? CL CL A 170 >GLY.A 100 98.14 3.68 23.54 97.37 3.91 23.78 97.76 3.79 23.66 1 0 5.01 -999 ? CL CL A 170 >ASP.A 101 99.37 4.70 27.92 100.29 2.84 27.89 99.83 3.77 27.90 2 0 5.47 -999 ? CL CL A 170 >THR^A 102 95.87 7.74 26.47 96.77 9.69 26.21 96.32 8.72 26.34 2 0 -4.58 -999 ? CL CL A 170s >ALA^A 103 92.14 7.92 25.89 91.30 6.82 26.60 91.72 7.37 26.25 2 0 9.57 -999 ? CL CL A 170 >LEU^A 104 90.42 11.27 23.24 91.20 13.20 22.76 90.81 12.24 23.00 3 0 11.18 -999 ? CL CL A 170 >VAL^A 105 86.30 10.88 25.49 85.32 9.65 27.04 85.81 10.26 26.27 3 0 10.16 -999 ? O3 GOL B 203 >THR^A 106 83.91 13.46 24.01 84.48 13.71 21.92 84.19 13.58 22.97 2 0 5.43 -999 ? O3 GOL B 203 >CYH^A 107 80.31 13.78 25.14 80.83 13.66 27.89 80.57 13.72 26.51 2 0 8.52 -999 ? O3 UNL A 201 >THR^A 108 77.37 16.05 25.51 76.00 16.73 24.06 76.69 16.39 24.78 2 0 7.22 -999 ? C3 GOL B 203 >GLU^A 109 79.26 17.00 30.02 80.58 17.99 31.38 79.92 17.49 30.70 2 0 -3.05 -999 ? O3 UNL A 201s >ASN^A 110 71.97 16.80 28.97 72.31 16.39 26.91 72.14 16.59 27.94 2 0 -4.04 -999 ? C5 PGE A 202s >ILE^A 111 74.49 19.95 33.47 75.85 20.23 33.84 75.17 20.09 33.65 3 0 -5.91 -999 ? O3 UNL A 201s >LEU^A 112 69.21 18.83 35.57 67.56 18.97 34.21 68.38 18.90 34.89 3 0 4.63 -999 ? O2 PGE A 202 >SER^A 113 71.37 21.46 38.73 72.99 23.12 38.05 72.18 22.29 38.39 2 0 9.12 -999 ? C1 PGE A 202 >GLY^A 114 70.10 23.05 41.85 70.91 22.85 41.86 70.50 22.95 41.86 1 0 11.96 -999 ? C1 PGE A 202 >GLY.A 115 72.04 25.33 44.15 71.23 25.27 44.17 71.64 25.30 44.16 1 0 14.67 -999 ? O2 UNL A 201 >GLY.A 125 66.74 25.78 44.58 66.24 25.16 44.53 66.49 25.47 44.55 1 0 15.52 -999 ? C1 PGE A 202 >PRO.A 126 64.65 28.09 41.68 65.37 25.93 41.73 65.01 27.01 41.71 3 0 13.89 -999 ? C1 PGE A 202 >LEU.A 127 65.95 21.90 38.28 66.60 20.15 39.42 66.28 21.02 38.85 3 0 9.11 -999 ? C1 PGE A 202 >VAL^A 128 68.40 24.84 35.65 69.55 26.39 36.65 68.97 25.62 36.15 3 0 7.90 -999 ? C1 PGE A 202 >GLY^A 129 69.60 22.98 32.60 69.80 23.77 32.71 69.70 23.38 32.66 1 0 -3.54 -999 ? C1 PGE A 202s >GLN^A 130 74.08 24.42 32.68 75.99 24.45 33.63 75.04 24.43 33.16 2 0 6.86 -999 ? O3 UNL A 201 >LEU^A 131 73.10 22.36 25.99 72.83 21.07 24.28 72.96 21.71 25.13 3 0 5.34 -999 ? O1 PGE A 202 >VAL^A 132 77.53 21.52 27.50 78.55 22.17 29.37 78.04 21.85 28.44 3 0 6.43 -999 ? O3 UNL A 201 >VAL^A 133 80.05 19.53 25.48 79.93 20.24 23.37 79.99 19.88 24.42 3 0 8.20 -999 ? O3 GOL B 203 >ALA^A 134 83.20 18.01 26.96 82.94 17.45 28.39 83.07 17.73 27.67 2 0 6.16 -999 ? O3 UNL A 201 >THR^A 135 86.51 16.52 26.03 87.72 16.89 24.25 87.11 16.71 25.14 2 0 9.86 -999 ? O3 GOL B 203 >ASN^A 136 87.06 13.59 29.62 85.37 14.68 30.37 86.21 14.14 29.99 2 0 7.52 -999 ? O3 UNL A 201 >VAL^A 137 91.50 13.03 28.47 93.04 14.11 27.29 92.27 13.57 27.88 3 0 10.68 -999 ? CL CL A 170 >PHE^A 138 90.11 9.19 31.01 87.64 10.02 31.93 88.88 9.60 31.47 3 0 12.44 -999 ? O2 UNL A 201 >ARG^A 139 98.65 9.22 30.27 100.78 8.57 28.17 99.72 8.90 29.22 2 0 -3.08 -999 ? CL CL A 170s >ARG.A 140 97.18 1.34 30.19 95.76 0.77 27.57 96.47 1.05 28.88 2 0 8.77 -999 ? CL CL A 170 >THR.A 141 97.72 3.88 35.30 96.89 5.55 36.47 97.30 4.72 35.89 2 0 12.05 -999 ? CL CL A 170 >PRO.A 142 100.36 1.68 37.89 98.29 1.40 37.08 99.33 1.54 37.49 3 0 13.74 -999 ? CL CL A 170 >GLY.A 144 93.18 2.52 36.47 93.80 3.03 36.54 93.49 2.78 36.51 1 0 14.46 -999 ? CL CL A 170 >TRP.A 145 91.18 2.80 31.81 93.34 3.98 28.79 92.26 3.39 30.30 3 0 10.73 -999 ? CL CL A 170 >LYS^A 146 92.90 8.64 35.41 93.49 6.49 40.49 93.19 7.56 37.95 2 0 11.04 -999 ? C4 PEG A 203 >LEU^A 147 90.68 12.97 34.85 88.80 13.53 34.02 89.74 13.25 34.44 3 0 9.51 -999 ? O2 UNL A 201 >TRP^A 148 97.13 15.52 32.01 99.02 14.14 28.85 98.07 14.83 30.43 3 0 9.28 -999 ? CL CL A 170 >SER^A 149 92.22 16.98 31.45 92.03 18.51 29.54 92.13 17.75 30.49 2 0 10.93 -999 ? O1 UNL A 201 >HIS^A 150 86.28 18.15 32.65 84.27 18.75 32.56 85.28 18.45 32.61 3 0 -4.30 -999 ? O1 UNL A 201s >HIS^A 151 88.31 22.32 27.38 88.48 24.29 26.69 88.39 23.31 27.03 3 0 9.59 -999 ? O1 UNL A 201 >ALA^A 152 83.73 21.62 29.13 82.97 21.22 30.46 83.35 21.42 29.80 2 0 4.03 -999 ? O3 UNL A 201 >SER^A 153 82.01 24.28 27.15 82.89 23.46 24.98 82.45 23.87 26.06 2 0 9.65 -999 ? O3 UNL A 201 >PRO^A 154 79.56 27.82 26.89 79.26 25.61 26.62 79.41 26.71 26.76 3 0 9.93 -999 ? O3 UNL A 201 >VAL.A 155 76.92 25.03 23.08 76.41 23.08 22.18 76.66 24.06 22.63 3 0 10.15 -999 ? O1 PGE A 202 >LEU.A 156 76.84 29.70 22.39 77.54 30.28 24.37 77.19 29.99 23.38 3 0 9.71 -999 ? CL CL B 171 >ALA.A 157 73.12 29.53 19.64 71.64 29.19 19.86 72.38 29.36 19.75 2 0 12.41 -999 ? O1 PGE A 202 >PRO~B 6 113.80 14.48 27.31 112.23 15.84 26.42 113.01 15.16 26.86 3 0 14.51 -999 ? CL CL A 170 >THR~B 8 113.10 18.91 23.21 114.31 17.91 21.76 113.70 18.41 22.48 2 0 17.39 -999 ? CL CL A 170 >ASP~B 9 109.19 16.37 24.30 109.56 14.45 23.55 109.37 15.41 23.93 2 0 11.29 -999 ? CL CL A 170 >VAL~B 10 108.28 20.59 24.90 108.12 21.53 26.82 108.20 21.06 25.86 3 0 15.40 -999 ? CL CL A 170 >GLN~B 12 110.56 18.67 18.80 111.48 19.81 17.23 111.02 19.24 18.02 2 0 18.12 -999 ? CL CL A 170 >VAL~B 13 105.14 20.37 20.70 103.90 19.22 22.17 104.52 19.80 21.43 3 0 13.31 -999 ? CL CL A 170 >GLY~B 14 105.29 24.13 21.00 105.41 23.64 20.29 105.35 23.89 20.64 1 0 13.24 -999 ? MG MG B 170 >LEU~B 15 107.64 23.70 16.85 109.57 24.80 16.79 108.60 24.25 16.82 3 0 13.88 -999 ? MG MG B 170 >ALA~B 16 103.46 22.10 16.26 103.26 20.66 16.64 103.36 21.38 16.45 2 0 14.78 -999 ? MG MG B 170 >ASN~B 17 100.98 24.31 19.84 99.22 25.25 20.66 100.10 24.78 20.25 2 0 10.35 -999 ? O3 UNL B 201 >THR~B 18 102.50 27.35 16.72 104.21 28.66 17.12 103.36 28.01 16.92 2 0 7.80 -999 ? MG MG B 170 >ALA~B 19 102.29 25.89 13.18 103.01 24.62 12.73 102.65 25.25 12.95 2 0 11.26 -999 ? MG MG B 170 >PHE~B 20 96.60 24.18 15.16 93.85 24.23 15.69 95.23 24.20 15.42 3 0 6.05 -999 ? O2 UNL B 201 >TYR~B 21 97.06 28.65 17.01 95.62 27.42 19.08 96.34 28.04 18.05 3 0 6.50 -999 ? O3 UNL B 201 >GLU~B 22 102.03 30.72 12.71 104.12 30.60 12.43 103.07 30.66 12.57 2 0 6.93 -999 ? MG MG B 170 >ALA~B 23 98.16 27.81 9.14 98.04 26.31 9.12 98.10 27.06 9.13 2 0 10.27 -999 ? O2 UNL B 201 >MET?B 24 94.79 29.11 10.17 92.91 27.56 13.47 93.85 28.33 11.82 2 0 3.52 -999 ? O2 UNL B 201 >GLU~B 25 96.96 33.40 12.41 98.69 33.88 13.46 97.82 33.64 12.94 2 0 -2.80 -999 ? MG MG B 170s >ARG~B 26 100.80 30.94 6.29 101.51 28.39 7.82 101.15 29.67 7.05 2 0 10.43 -999 ? MG MG B 170 >GLY.B 27 94.44 30.14 5.52 95.25 29.97 5.47 94.85 30.06 5.49 1 0 11.25 -999 ? O2 UNL B 201 >ASP~B 28 98.22 27.41 4.98 99.37 25.88 4.19 98.79 26.65 4.59 2 0 14.71 -999 ? O2 UNL B 201 >PHE~B 29 92.35 23.12 3.59 90.47 21.06 3.98 91.41 22.09 3.78 3 0 12.87 -999 ? O2 UNL B 201 >GLU~B 30 98.62 20.77 1.59 99.45 20.77 -0.34 99.04 20.77 0.62 2 0 19.53 -999 ? O2 UNL B 201 >THR~B 31 99.34 22.48 6.20 100.95 23.82 6.72 100.15 23.15 6.46 2 0 14.40 -999 ? MG MG B 170 >LEU~B 32 95.19 23.39 8.60 93.66 23.94 10.07 94.43 23.66 9.34 3 0 8.38 -999 ? O2 UNL B 201 >SER~B 33 95.23 19.22 7.10 93.76 19.67 5.16 94.49 19.44 6.13 2 0 -13.36 -999 ? O2 UNL B 201s >SER~B 34 98.66 17.66 7.54 100.38 19.36 7.37 99.52 18.51 7.46 2 0 15.35 -999 ? O2 UNL B 201 >LEU~B 35 98.79 20.26 11.60 100.54 21.50 11.91 99.67 20.88 11.75 3 0 12.16 -999 ? O2 UNL B 201 >TRP~B 36 93.72 19.63 11.84 91.77 18.96 15.18 92.75 19.29 13.51 3 0 8.67 -999 ? O2 UNL B 201 >LEU.B 37 96.00 12.66 14.31 97.04 11.26 15.50 96.52 11.96 14.90 3 0 11.98 -999 ? CL CL A 170 >THR.B 38 95.25 10.38 10.63 96.25 10.69 8.74 95.75 10.53 9.68 2 0 17.37 -999 ? CL CL A 170 >PRO.B 39 92.69 7.01 11.77 94.90 7.38 11.53 93.80 7.20 11.65 3 0 15.27 -999 ? CL CL A 170 >ALA.B 40 97.68 5.96 9.13 97.64 6.45 7.69 97.66 6.20 8.41 2 0 17.86 -999 ? CL CL A 170 >ASP.B 41 99.73 9.59 11.68 99.73 11.05 10.16 99.73 10.32 10.92 2 0 15.50 -999 ? CL CL A 170 >LEU.B 42 98.27 5.77 14.72 98.19 7.53 16.02 98.23 6.65 15.37 3 0 10.23 -999 ? CL CL A 170 >GLY.B 43 99.79 2.62 11.60 99.04 2.84 11.83 99.41 2.73 11.72 1 0 14.55 -999 ? CL CL A 170 >VAL.B 44 96.11 1.65 11.39 94.46 2.01 12.79 95.28 1.83 12.09 3 0 15.36 -999 ? CL CL A 170 >PRO.B 51 90.04 0.16 16.37 87.79 -0.18 16.63 88.91 -0.01 16.50 3 0 16.45 -999 ? O1 GOL B 203 >ALA.B 52 89.09 1.72 19.96 90.37 1.35 20.71 89.73 1.53 20.33 2 0 12.93 -999 ? CL CL A 170 >ASP.B 53 87.78 5.38 17.54 86.19 4.99 16.23 86.99 5.18 16.89 2 0 10.82 -999 ? O1 GOL B 203 >ALA.B 54 92.71 4.82 17.63 93.71 3.70 17.35 93.21 4.26 17.49 2 0 11.27 -999 ? CL CL A 170 >GLY.B 55 93.69 8.27 16.36 92.92 8.08 16.43 93.31 8.18 16.40 1 0 11.35 -999 ? CL CL A 170 >VAL.B 56 90.17 9.55 15.58 88.30 8.53 15.17 89.23 9.04 15.38 3 0 10.52 -999 ? O1 GOL B 203 >VAL.B 57 90.18 13.32 15.87 91.13 13.98 13.97 90.66 13.65 14.92 3 0 10.92 -999 ? O1 GOL B 203 >SER^B 58 87.69 15.76 17.37 87.94 15.13 19.67 87.81 15.44 18.52 2 0 8.00 -999 ? O3 GOL B 203 >CYH^B 59 87.24 19.53 17.42 87.86 21.71 15.78 87.55 20.62 16.60 2 0 5.36 -999 ? O1 UNL B 201 >VAL^B 60 85.30 22.07 19.40 84.16 21.60 21.24 84.73 21.83 20.32 3 0 7.08 -999 ? O1 UNL B 201 >HIS.B 61 85.45 25.33 15.59 86.58 24.42 14.07 86.02 24.87 14.83 3 0 -3.77 -999 ? O1 UNL B 201s >PRO.B 62 86.06 29.49 19.99 84.39 28.03 19.89 85.22 28.76 19.94 3 0 3.99 -999 ? O2 GOL B 204s >GLY.B 63 80.40 27.81 21.28 80.81 27.29 20.86 80.61 27.55 21.07 1 0 7.69 -999 ? O2 GOL B 204 >TRP.B 64 81.22 26.87 16.73 81.53 25.25 13.16 81.37 26.06 14.94 3 0 5.05 -999 ? O3 GOL B 204 >PRO.B 65 77.71 21.43 17.56 79.09 21.99 19.26 78.40 21.71 18.41 3 0 7.33 -999 ? C3 GOL B 203 >VAL.B 66 81.65 18.55 18.90 82.35 17.04 20.30 82.00 17.80 19.60 3 0 4.36 -999 ? O3 GOL B 203 >LEU^B 67 83.63 18.78 14.53 82.52 20.38 13.47 83.07 19.58 14.00 3 0 6.41 -999 ? C1 GOL B 203 >SER^B 68 84.30 14.17 15.08 82.99 13.68 17.05 83.65 13.92 16.06 2 0 -3.38 -999 ? O3 GOL B 203s >GLY~B 69 86.53 12.68 12.39 86.52 13.49 12.56 86.53 13.08 12.47 1 0 7.11 -999 ? O1 GOL B 203 >ARG~B 70 92.11 12.52 8.78 94.06 14.78 8.04 93.08 13.65 8.41 2 0 -15.10 -999 ? O2 UNL B 201s >GLY~B 71 86.02 15.01 7.42 86.07 15.30 8.20 86.04 15.16 7.81 1 0 9.49 -999 ? O1 GOL B 203 >GLU~B 72 81.75 15.77 10.78 80.84 14.95 12.55 81.29 15.36 11.67 2 0 -2.58 -999 ? O1 GOL B 203s >VAL~B 73 86.81 18.70 11.27 88.24 18.34 12.88 87.53 18.52 12.07 3 0 9.54 -999 ? C1 GOL B 203 >LEU~B 74 89.28 18.86 7.04 91.38 18.44 7.61 90.33 18.65 7.32 3 0 11.88 -999 ? O2 UNL B 201 >ARG~B 75 83.01 18.88 4.74 80.28 17.96 5.66 81.65 18.42 5.20 2 0 9.81 -999 ? O1 GOL B 203 >SER~B 76 84.69 23.15 9.32 85.66 22.49 11.48 85.17 22.82 10.40 2 0 7.56 -999 ? O1 UNL B 201 >TYR~B 77 89.85 24.07 10.48 90.47 24.08 13.21 90.16 24.07 11.85 3 0 -4.85 -999 ? O2 UNL B 201s >ALA~B 78 87.48 25.33 5.06 87.02 24.29 4.09 87.25 24.81 4.58 2 0 12.08 -999 ? O3 GOL B 204 >LEU~B 79 83.06 26.33 6.65 80.97 26.78 6.55 82.02 26.56 6.60 3 0 9.06 -999 ? O3 GOL B 204 >ILE~B 80 86.54 28.63 10.07 85.66 28.98 10.91 86.10 28.80 10.49 3 0 4.45 -999 ? O3 GOL B 204 >MET?B 81 88.57 30.18 6.52 91.74 27.41 5.71 90.16 28.79 6.12 2 0 9.91 -999 ? O2 UNL B 201 >ALA~B 82 86.24 31.02 3.64 85.31 30.07 2.93 85.78 30.54 3.29 2 0 11.68 -999 ? O3 GOL B 204 >ASN~B 83 82.94 32.44 6.63 81.79 31.10 5.44 82.36 31.77 6.03 2 0 9.71 -999 ? O3 GOL B 204 >THR.B 84 86.87 34.91 7.74 87.51 34.11 9.66 87.19 34.51 8.70 2 0 4.88 -999 ? O1 GOL B 204 >GLU.B 85 88.63 39.98 4.78 88.16 39.47 2.80 88.39 39.73 3.79 2 0 10.24 -999 ? O4 PEG B 205 >TYR^B 86 92.61 40.12 9.48 94.89 40.83 10.92 93.75 40.47 10.20 3 0 6.89 -999 ? MG MG C 170 >ILE^B 87 91.52 34.99 11.76 91.28 33.70 12.22 91.40 34.35 11.99 3 0 -5.27 -999 ? O1 GOL B 204s >GLN^B 88 96.45 38.52 12.84 98.18 37.63 12.02 97.32 38.08 12.43 2 0 4.84 -999 ? MG MG B 170 >PHE^B 89 94.78 32.39 16.54 92.57 31.12 15.45 93.68 31.76 15.99 3 0 -5.29 -999 ? O3 UNL B 201s >PHE^B 90 97.93 38.30 19.06 97.89 40.08 16.92 97.91 39.19 17.99 3 0 4.75 -999 ? C9 PG6 B 202 >LEU^B 91 99.17 31.68 21.86 98.15 30.19 20.67 98.66 30.94 21.27 3 0 -6.50 -999 ? O4 PEG C 203s >THR^B 92 99.32 33.58 25.83 98.41 35.49 26.07 98.87 34.53 25.95 2 0 -4.54 -999 ? O4 PEG C 203s >ASP^B 93 98.86 31.93 29.74 99.02 31.26 31.72 98.94 31.60 30.73 2 0 10.88 -999 ? O4 PEG C 203 >VAL^B 94 100.92 28.56 26.86 101.45 28.24 24.76 101.19 28.40 25.81 3 0 9.04 -999 ? O4 PEG C 203 >HIS^B 95 101.31 24.27 31.14 101.80 22.53 32.21 101.56 23.40 31.68 3 0 16.16 -999 ? O1 PEG A 203 >VAL^B 96 102.82 22.08 27.72 103.88 21.89 25.80 103.35 21.99 26.76 3 0 14.69 -999 ? CL CL A 170 >SER^B 97 102.62 18.71 29.42 101.39 17.24 30.96 102.00 17.98 30.19 2 0 11.22 -999 ? CL CL A 170 >VAL^B 98 104.24 15.71 27.75 105.62 16.06 26.09 104.93 15.89 26.92 3 0 9.43 -999 ? CL CL A 170 >THR^B 99 103.53 12.18 28.88 102.19 11.94 30.58 102.86 12.06 29.73 2 0 7.03 -999 ? CL CL A 170 >GLY.B 100 104.90 9.39 26.72 104.74 10.21 26.53 104.82 9.80 26.62 1 0 4.77 -999 ? CL CL A 170 >ASP.B 101 103.31 8.66 22.37 104.89 7.25 22.46 104.10 7.96 22.42 2 0 -5.01 -999 ? CL CL A 170s >THR^B 102 100.87 12.37 24.13 98.85 11.69 24.40 99.86 12.03 24.26 2 0 -4.57 -999 ? CL CL A 170s >ALA^B 103 101.15 16.07 24.77 102.16 16.85 23.90 101.66 16.46 24.33 2 0 9.45 -999 ? CL CL A 170 >LEU^B 104 98.00 17.94 27.67 96.04 17.70 28.35 97.02 17.82 28.01 3 0 11.21 -999 ? CL CL A 170 >VAL^B 105 98.75 22.02 25.63 99.96 22.78 23.99 99.36 22.40 24.81 3 0 13.35 -999 ? O3 UNL B 201 >THR^B 106 96.48 24.63 27.22 96.32 24.10 29.30 96.40 24.37 28.26 2 0 14.02 -999 ? O3 UNL B 201 >CYH^B 107 96.53 28.24 26.15 96.58 27.73 23.38 96.55 27.98 24.77 2 0 8.86 -999 ? O3 UNL B 201 >THR^B 108 94.75 31.51 25.87 94.46 33.00 27.34 94.61 32.26 26.60 2 0 7.78 -999 ? C12 PG6 B 202 >GLU^B 109 93.37 30.04 21.27 92.08 28.77 20.10 92.72 29.41 20.69 2 0 -3.32 -999 ? O3 UNL B 201s >ASN^B 110 94.67 37.08 22.60 95.04 36.72 24.65 94.86 36.90 23.62 2 0 3.75 -999 ? C1 PEG C 203s >ILE^B 111 90.65 35.27 18.46 90.13 33.96 17.93 90.39 34.62 18.19 3 0 -4.75 -999 ? C1 GOL B 204s >LEU^B 112 92.81 40.18 16.31 93.00 42.38 16.18 92.90 41.28 16.24 3 0 -3.76 -999 ? C8 PG6 B 202s >SER^B 113 89.34 39.02 13.38 87.27 38.07 14.08 88.31 38.55 13.73 2 0 4.55 -999 ? O1 GOL B 204 >GLY^B 114 87.65 41.10 10.74 87.67 40.32 10.50 87.66 40.71 10.62 1 0 7.08 -999 ? C3 PEG B 205 >GLY.B 115 85.19 40.84 7.92 85.69 41.47 7.96 85.44 41.15 7.94 1 0 8.39 -999 ? C3 PEG B 205 >PRO.B 116 83.89 40.44 3.85 84.94 41.99 5.08 84.42 41.21 4.46 3 0 9.79 -999 ? C3 PEG B 205 >PRO.B 117 86.61 45.95 2.53 85.18 45.44 4.18 85.90 45.70 3.35 3 0 6.82 -999 ? O4 PEG B 205 >PRO.B 118 83.16 49.82 4.92 82.54 47.95 3.86 82.85 48.89 4.39 3 0 8.21 -999 ? C4 PEG B 205 >ASP.B 119 83.13 50.85 0.24 83.94 52.39 1.44 83.54 51.62 0.84 2 0 9.94 -999 ? C4 PEG B 205 >SER.B 121 88.01 52.86 0.91 86.28 53.75 2.39 87.15 53.31 1.65 2 0 8.68 -999 ? C4 PEG B 205 >ASP.B 122 87.81 50.11 4.78 87.02 51.86 5.60 87.41 50.99 5.19 2 0 5.14 -999 ? C4 PEG B 205 >GLU.B 123 93.19 46.26 4.55 95.01 46.59 5.57 94.10 46.42 5.06 2 0 2.62 -999 ? MG MG C 170s >LEU.B 124 89.42 44.82 7.51 90.22 42.90 7.64 89.82 43.86 7.57 3 0 -4.49 -999 ? O4 PEG B 205s >GLY.B 125 85.57 45.74 8.25 86.39 45.67 8.52 85.98 45.71 8.38 1 0 -4.62 -999 ? C3 PEG B 205s >PRO.B 126 83.42 47.20 11.69 85.49 46.48 11.25 84.45 46.84 11.47 3 0 5.43 -999 ? C3 PEG B 205 >LEU^B 127 89.38 44.67 14.30 91.14 44.59 13.05 90.26 44.63 13.68 3 0 -4.52 -999 ? C4 PG6 B 202s >VAL^B 128 86.62 42.16 16.76 85.23 40.89 15.64 85.92 41.53 16.20 3 0 8.20 -999 ? O1 GOL B 204 >GLY^B 129 88.50 40.52 19.64 87.68 40.45 19.60 88.09 40.49 19.62 1 0 4.20 -999 ? C10 PG6 B 202 >GLN^B 130 86.29 36.29 19.70 85.94 34.61 18.46 86.11 35.45 19.08 2 0 3.44 -999 ? O2 GOL B 204s >LEU^B 131 88.94 36.51 26.05 90.35 36.42 27.70 89.65 36.47 26.87 3 0 4.50 -999 ? C12 PG6 B 202 >VAL^B 132 89.16 32.09 24.27 88.46 31.26 22.33 88.81 31.67 23.30 3 0 5.79 -999 ? CL CL B 171 >VAL^B 133 91.08 29.28 25.98 90.49 29.49 28.08 90.79 29.38 27.03 3 0 9.19 -999 ? CL CL B 171 >ALA^B 134 92.07 25.95 24.37 92.61 26.09 22.91 92.34 26.02 23.64 2 0 6.39 -999 ? O3 UNL B 201 >THR^B 135 93.11 22.50 25.24 92.71 21.40 27.02 92.91 21.95 26.13 2 0 12.08 -999 ? O3 UNL B 201 >ASN^B 136 95.95 21.75 21.49 95.06 23.57 20.83 95.50 22.66 21.16 2 0 7.83 -999 ? O3 UNL B 201 >VAL^B 137 96.06 17.23 22.52 94.90 15.72 23.63 95.48 16.48 23.08 3 0 10.53 -999 ? CL CL A 170 >PHE^B 138 99.92 18.47 19.80 99.38 21.08 19.14 99.65 19.77 19.47 3 0 12.85 -999 ? O2 UNL B 201 >ARG^B 139 98.99 10.15 20.31 99.39 7.65 22.03 99.19 8.90 21.17 2 0 -3.48 -999 ? CL CL A 170s >ARG^B 140 107.02 10.36 20.49 107.76 11.74 23.13 107.39 11.05 21.81 2 0 8.42 -999 ? CL CL A 170 >THR^B 141 104.08 10.32 15.07 102.58 11.57 14.05 103.33 10.95 14.56 2 0 12.02 -999 ? CL CL A 170 >PRO.B 142 106.15 7.47 12.44 106.38 9.59 13.13 106.27 8.53 12.78 3 0 13.66 -999 ? CL CL A 170 >ASP.B 143 105.07 12.79 9.89 104.96 10.92 8.99 105.01 11.85 9.44 2 0 17.12 -999 ? CL CL A 170 >GLY^B 144 105.99 14.92 14.04 105.43 14.32 13.97 105.71 14.62 14.01 1 0 14.37 -999 ? CL CL A 170 >TRP^B 145 106.12 16.61 18.62 104.83 14.40 21.59 105.48 15.51 20.11 3 0 10.55 -999 ? CL CL A 170 >LYS^B 146 99.94 15.83 15.20 100.52 13.79 10.13 100.23 14.81 12.66 2 0 16.33 -999 ? CL CL A 170 >LEU^B 147 95.94 18.35 16.10 95.50 20.22 17.07 95.72 19.29 16.59 3 0 9.89 -999 ? O2 UNL B 201 >TRP^B 148 92.94 12.07 18.77 94.10 10.00 21.88 93.52 11.03 20.33 3 0 9.38 -999 ? CL CL A 170 >SER^B 149 91.88 17.13 19.70 90.42 17.51 21.59 91.15 17.32 20.64 2 0 10.69 -999 ? O1 UNL B 201 >HIS^B 150 91.37 23.14 18.61 90.98 25.20 18.70 91.18 24.17 18.65 3 0 -4.29 -999 ? O1 UNL B 201s >HIS^B 151 87.10 21.46 23.90 85.18 21.57 24.74 86.14 21.52 24.32 3 0 9.38 -999 ? O1 UNL B 201 >ALA^B 152 88.31 25.92 22.34 88.71 26.67 21.12 88.51 26.30 21.73 2 0 4.08 -999 ? O3 UNL B 201 >SER^B 153 85.88 27.92 24.38 86.66 26.89 26.45 86.27 27.40 25.42 2 0 9.41 -999 ? CL CL B 171 >PRO^B 154 82.69 30.86 24.88 84.93 30.83 25.01 83.81 30.84 24.94 3 0 5.17 -999 ? CL CL B 171 >VAL.B 155 85.93 32.90 28.59 87.84 33.20 29.59 86.89 33.05 29.09 3 0 5.97 -999 ? CL CL B 171 >LEU.B 156 81.35 33.45 29.51 80.49 32.89 27.60 80.92 33.17 28.56 3 0 6.48 -999 ? CL CL B 171 >ALA.B 157 81.86 37.16 32.19 81.77 38.67 31.89 81.82 37.92 32.04 2 0 8.77 -999 ? CL CL B 171 >THR~C 5 91.79 54.39 -17.85 90.16 52.95 -18.14 90.97 53.67 -17.99 2 0 17.21 -999 ? CL CL C 171 >PRO~C 6 90.03 57.98 -16.11 91.15 56.17 -15.36 90.59 57.08 -15.74 3 0 13.99 -999 ? CL CL C 171 >THR~C 8 92.31 51.30 -14.06 93.03 50.16 -15.75 92.67 50.73 -14.90 2 0 17.06 -999 ? CL CL C 171 >ASP~C 9 94.95 55.29 -13.27 96.10 55.55 -14.99 95.52 55.42 -14.13 2 0 10.85 -999 ? CL CL C 171 >VAL~C 10 93.00 54.15 -9.52 91.26 55.15 -8.68 92.13 54.65 -9.10 3 0 14.99 -999 ? CL CL C 171 >GLN~C 12 96.71 49.35 -12.54 96.56 47.26 -12.07 96.63 48.31 -12.30 2 0 18.13 -999 ? CL CL C 171 >VAL~C 13 97.72 52.75 -7.58 97.78 54.92 -7.60 97.75 53.83 -7.59 3 0 13.18 -999 ? CL CL C 171 >GLY~C 14 95.60 51.04 -4.93 96.23 50.70 -5.37 95.91 50.87 -5.15 1 0 12.78 -999 ? MG MG C 170 >LEU~C 15 97.38 46.97 -6.84 95.84 45.57 -7.51 96.61 46.27 -7.18 3 0 13.53 -999 ? MG MG C 170 >ALA~C 16 100.78 49.43 -5.22 101.36 50.52 -6.21 101.07 49.97 -5.72 2 0 14.30 -999 ? MG MG C 170 >ASN~C 17 98.49 52.12 -1.92 98.39 53.26 -0.08 98.44 52.69 -1.00 2 0 10.21 -999 ? O2 UNL C 201 >THR~C 18 98.57 47.98 -0.64 96.85 46.74 -0.92 97.71 47.36 -0.78 2 0 7.41 -999 ? MG MG C 170 >ALA~C 19 101.74 46.15 -1.53 102.21 46.01 -3.00 101.97 46.08 -2.26 2 0 10.68 -999 ? MG MG C 170 >PHE~C 20 104.11 51.24 1.02 105.38 52.95 2.76 104.74 52.09 1.89 3 0 5.46 -999 ? O3 UNL C 201 >TYR~C 21 100.64 50.12 4.01 100.62 52.89 4.08 100.63 51.50 4.04 3 0 6.20 -999 ? O2 UNL C 201 >GLU~C 22 99.80 43.68 1.98 98.96 42.40 0.51 99.38 43.04 1.25 2 0 6.67 -999 ? MG MG C 170 >ALA~C 23 105.72 44.32 2.36 106.41 45.16 1.33 106.06 44.74 1.84 2 0 9.96 -999 ? O3 UNL C 201 >MET?C 24 106.14 46.11 5.66 107.17 49.15 7.51 106.66 47.63 6.59 2 0 4.33 -999 ? O3 UNL C 201 >GLU~C 25 101.51 44.49 7.50 99.62 44.23 6.65 100.56 44.36 7.08 2 0 -2.75 -999 ? MG MG C 170s >ARG~C 26 104.99 39.34 2.88 104.82 41.23 0.47 104.90 40.29 1.68 2 0 10.46 -999 ? MG MG C 170 >GLY.C 27 109.19 42.35 6.75 108.87 42.08 6.03 109.03 42.21 6.39 1 0 11.40 -999 ? O3 UNL C 201 >ASP~C 28 108.79 41.50 2.13 109.50 40.99 0.30 109.14 41.24 1.21 2 0 14.44 -999 ? MG MG C 170 >PHE~C 29 114.89 45.75 2.98 116.41 47.99 2.44 115.65 46.87 2.71 3 0 11.17 -999 ? O1 GOL C 202 >THR~C 31 109.76 44.08 -2.23 107.97 42.86 -2.31 108.86 43.47 -2.27 2 0 14.10 -999 ? MG MG C 170 >LEU~C 32 109.87 47.37 1.26 109.74 49.18 2.44 109.80 48.28 1.85 3 0 8.14 -999 ? O3 UNL C 201 >SER~C 33 112.79 48.42 -1.80 114.69 47.79 -0.49 113.74 48.10 -1.15 2 0 12.37 -999 ? O1 GOL C 202 >SER~C 34 111.49 47.65 -5.28 109.83 45.93 -5.21 110.66 46.79 -5.24 2 0 14.79 -999 ? O3 UNL C 201 >LEU~C 35 107.48 49.51 -3.49 105.76 48.14 -3.68 106.62 48.83 -3.59 3 0 11.55 -999 ? O3 UNL C 201 >TRP.C 36 110.49 52.45 -0.89 109.39 56.13 0.03 109.94 54.29 -0.43 3 0 8.48 -999 ? O3 UNL C 201 >LEU.C 37 110.53 56.56 -7.38 109.73 57.38 -9.21 110.13 56.97 -8.30 3 0 12.07 -999 ? CL CL C 171 >THR~C 38 114.65 55.42 -8.64 115.24 53.42 -9.18 114.94 54.42 -8.91 2 0 17.10 -999 ? O1 GOL C 202 >PRO~C 39 116.93 59.12 -9.54 115.63 57.64 -10.62 116.28 58.38 -10.08 3 0 15.55 -999 ? CL CL C 171 >ALA~C 40 116.55 55.20 -13.54 117.40 53.99 -13.14 116.97 54.59 -13.34 2 0 18.15 -999 ? CL CL C 171 >ASP~C 41 111.89 54.32 -12.25 111.99 52.55 -11.14 111.93 53.43 -11.69 2 0 15.39 -999 ? CL CL C 171 >LEU~C 42 112.49 58.90 -14.32 111.07 58.77 -12.68 111.78 58.84 -13.50 3 0 10.80 -999 ? CL CL C 171 >GLY.C 43 115.36 57.24 -17.62 115.44 57.74 -16.93 115.40 57.49 -17.28 1 0 15.10 -999 ? CL CL C 171 >VAL.C 44 117.52 59.68 -15.68 117.02 61.23 -14.16 117.27 60.45 -14.92 3 0 15.31 -999 ? CL CL C 171 >PRO.C 51 118.92 65.69 -12.20 119.56 67.87 -12.01 119.24 66.78 -12.10 3 0 17.07 -999 ? CL CL C 171 >ALA.C 52 115.76 69.33 -10.82 114.58 69.76 -11.69 115.17 69.55 -11.26 2 0 13.51 -999 ? CL CL C 171 >ASP.C 53 116.34 66.51 -7.38 118.26 66.54 -6.58 117.30 66.53 -6.98 2 0 17.04 -999 ? O1 GOL C 202 >ALA.C 54 113.84 64.15 -10.91 113.93 64.03 -12.45 113.89 64.09 -11.68 2 0 11.58 -999 ? CL CL C 171 >GLY.C 55 112.61 61.03 -9.14 113.04 61.58 -8.77 112.82 61.31 -8.95 1 0 11.74 -999 ? CL CL C 171 >VAL.C 56 114.50 61.83 -5.87 116.29 63.04 -5.51 115.39 62.43 -5.69 3 0 14.50 -999 ? O1 GOL C 202 >VAL.C 57 112.53 60.21 -3.06 112.86 58.03 -3.36 112.70 59.12 -3.21 3 0 12.15 -999 ? O1 GOL C 202 >SER^C 58 111.63 61.22 0.50 110.33 63.28 0.09 110.98 62.25 0.29 2 0 12.26 -999 ? O1 UNL C 201 >CYH^C 59 110.12 59.87 3.64 109.86 57.41 4.73 109.99 58.64 4.19 2 0 5.63 -999 ? O1 UNL C 201 >VAL^C 60 108.66 61.12 6.91 108.18 63.25 7.37 108.42 62.18 7.14 3 0 7.38 -999 ? O1 UNL C 201 >HIS.C 61 109.69 56.69 9.05 110.57 55.46 7.59 110.13 56.07 8.32 3 0 -4.08 -999 ? O1 UNL C 201s >PRO.C 62 104.32 57.49 11.89 105.90 59.03 11.91 105.11 58.26 11.90 3 0 -4.74 -999 ? O1 UNL C 201s >GLY.C 63 107.29 62.16 14.43 107.59 61.88 13.78 107.44 62.02 14.10 1 0 9.25 -999 ? O1 UNL C 201 >TRP.C 64 110.33 58.98 13.05 113.51 57.02 11.78 111.92 58.00 12.41 3 0 6.43 -999 ? O2 GOL C 202 >PRO.C 65 114.35 63.96 11.78 112.24 64.13 10.97 113.30 64.04 11.38 3 0 8.90 -999 ? C1 GOL C 202 >VAL.C 66 112.58 64.33 6.68 111.89 65.64 5.11 112.24 64.99 5.90 3 0 10.26 -999 ? C1 GOL C 202 >LEU^C 67 114.51 60.15 5.36 114.96 59.03 7.16 114.73 59.59 6.26 3 0 -4.67 -999 ? O1 GOL C 202s >SER^C 68 115.83 62.42 1.51 115.47 64.76 2.01 115.65 63.59 1.76 2 0 10.04 -999 ? O1 GOL C 202 >GLY~C 69 117.20 60.09 -1.16 116.68 59.84 -0.58 116.94 59.96 -0.87 1 0 9.20 -999 ? O1 GOL C 202 >ARG~C 70 116.09 54.09 -4.70 115.15 51.19 -4.62 115.62 52.64 -4.66 2 0 13.52 -999 ? O1 GOL C 202 >GLY~C 71 119.76 55.67 0.60 119.02 56.05 0.80 119.39 55.86 0.70 1 0 6.98 -999 ? O1 GOL C 202 >GLU~C 72 119.53 59.84 4.15 119.03 61.95 4.28 119.28 60.90 4.21 2 0 -6.12 -999 ? O1 GOL C 202s >VAL~C 73 114.93 56.20 3.01 113.19 56.82 1.76 114.06 56.51 2.39 3 0 6.48 -999 ? O1 GOL C 202 >LEU~C 74 116.48 51.87 1.41 115.37 51.34 -0.38 115.93 51.61 0.52 3 0 8.82 -999 ? O1 GOL C 202 >ARG~C 75 121.12 54.50 7.17 123.39 53.57 9.01 122.26 54.04 8.09 2 0 4.56 -999 ? O3 GOL C 202s >SER~C 76 115.32 53.85 7.80 113.62 55.15 6.66 114.47 54.50 7.23 2 0 -4.92 -999 ? O1 GOL C 202s >TYR~C 77 111.25 51.56 5.03 109.01 53.20 4.70 110.13 52.38 4.86 3 0 -4.71 -999 ? O3 UNL C 201s >ALA~C 78 115.84 48.40 7.17 117.22 48.46 6.59 116.53 48.43 6.88 2 0 7.84 -999 ? O2 GOL C 202 >LEU~C 79 116.64 51.11 11.13 117.36 51.77 13.10 117.00 51.44 12.12 3 0 4.51 -999 ? O2 GOL C 202s >ILE~C 80 111.43 50.75 10.68 111.06 51.65 11.58 111.24 51.20 11.13 3 0 6.93 -999 ? O3 UNL C 201 >MET?C 81 111.82 46.54 10.08 111.02 46.54 5.81 111.42 46.54 7.95 2 0 8.48 -999 ? O3 UNL C 201 >ALA~C 82 114.67 44.95 12.05 116.17 45.27 11.93 115.42 45.11 11.99 2 0 10.42 -999 ? O2 GOL C 202 >ASN~C 83 113.87 47.95 15.51 115.93 48.07 15.98 114.90 48.01 15.75 2 0 -9.55 -999 ? O2 GOL C 202s >THR.C 84 109.78 45.60 14.80 108.35 46.91 13.83 109.07 46.26 14.31 2 0 9.60 -999 ? O3 UNL C 201 >GLU.C 85 108.29 40.39 17.79 110.09 39.28 17.75 109.19 39.84 17.77 2 0 10.47 -999 ? C4 PEG C 203 >TYR^C 86 102.87 41.42 15.26 100.32 40.98 14.26 101.59 41.20 14.76 3 0 6.47 -999 ? MG MG B 170 >ILE^C 87 104.17 46.12 12.13 104.60 47.20 11.46 104.38 46.66 11.79 3 0 8.34 -999 ? O3 UNL C 201 >GLN^C 88 99.22 42.89 11.80 99.11 41.74 10.06 99.17 42.31 10.93 2 0 5.45 -999 ? MG MG C 170 >PHE^C 89 100.41 49.20 8.25 102.94 50.14 8.87 101.67 49.67 8.56 3 0 -5.28 -999 ? O2 UNL C 201s >PHE^C 90 94.06 46.72 10.50 94.81 44.40 11.78 94.44 45.56 11.14 3 0 4.92 -999 ? C3 PG6 B 202 >LEU^C 91 94.58 51.24 4.79 96.62 51.47 4.34 95.60 51.35 4.56 3 0 -6.41 -999 ? O4 PEG B 205s >THR^C 92 90.84 53.19 6.29 90.29 53.03 8.39 90.56 53.11 7.34 2 0 -4.25 -999 ? C4 PEG B 205s >ASP^C 93 89.94 57.31 5.53 88.78 57.21 7.29 89.36 57.26 6.41 2 0 8.53 -999 ? C1 PEG B 205 >VAL^C 94 91.77 55.55 1.48 93.14 53.92 0.97 92.46 54.73 1.23 3 0 9.11 -999 ? O4 PEG B 205 >HIS^C 95 90.55 60.45 -1.99 90.10 61.65 -3.66 90.32 61.05 -2.83 3 0 16.39 -999 ? O4 PEG B 205 >VAL^C 96 93.21 58.18 -4.56 93.98 56.34 -5.42 93.60 57.26 -4.99 3 0 14.52 -999 ? CL CL C 171 >SER^C 97 93.69 61.08 -6.89 94.28 63.51 -7.02 93.98 62.29 -6.96 2 0 10.85 -999 ? CL CL C 171 >VAL^C 98 95.41 60.46 -10.23 95.76 58.43 -11.03 95.58 59.45 -10.63 3 0 9.10 -999 ? CL CL C 171 >THR^C 99 96.61 63.35 -12.29 96.13 65.35 -11.53 96.37 64.35 -11.91 2 0 6.93 -999 ? CL CL C 171 >GLY.C 100 98.75 62.49 -15.34 98.57 62.01 -14.69 98.66 62.25 -15.02 1 0 4.31 -999 ? CL CL C 171 >ASP.C 101 102.89 60.26 -15.13 102.42 60.13 -17.17 102.66 60.20 -16.15 2 0 -5.16 -999 ? CL CL C 171s >THR^C 102 101.36 61.11 -10.59 102.57 62.72 -9.79 101.96 61.92 -10.19 2 0 -4.58 -999 ? CL CL C 171s >ALA^C 103 98.99 59.76 -7.92 98.51 58.32 -8.02 98.75 59.04 -7.97 2 0 9.38 -999 ? CL CL C 171 >LEU^C 104 97.99 62.55 -4.40 98.53 64.17 -3.27 98.26 63.36 -3.83 3 0 11.13 -999 ? CL CL C 171 >VAL^C 105 96.93 58.65 -2.02 96.98 56.47 -2.27 96.96 57.56 -2.14 3 0 13.06 -999 ? O2 UNL C 201 >THR^C 106 95.82 59.64 1.45 94.95 61.65 1.27 95.38 60.65 1.36 2 0 13.66 -999 ? O2 UNL C 201 >CYH^C 107 94.84 57.22 4.12 97.03 55.57 3.73 95.93 56.39 3.92 2 0 8.51 -999 ? O2 UNL C 201 >THR^C 108 94.48 56.39 7.76 92.94 56.97 9.14 93.71 56.68 8.45 2 0 7.97 -999 ? C1 PEG B 205 >GLU^C 109 99.12 54.55 7.51 101.22 54.85 7.38 100.17 54.70 7.45 2 0 -3.07 -999 ? O2 UNL C 201s >ASN^C 110 94.07 51.58 11.92 92.58 53.03 11.36 93.32 52.30 11.64 2 0 3.97 -999 ? C1 PEG B 205 >ILE^C 111 100.14 51.27 13.17 101.34 51.73 12.55 100.74 51.50 12.86 3 0 6.33 -999 ? O2 UNL C 201 >LEU^C 112 97.74 46.48 15.45 96.79 45.29 17.02 97.26 45.88 16.24 3 0 -4.03 -999 ? C3 PG6 B 202s >SER^C 113 102.28 46.49 16.72 103.30 48.61 17.37 102.79 47.55 17.04 2 0 8.72 -999 ? C2 PG6 B 202 >GLY^C 114 103.91 44.33 19.31 104.41 44.45 18.69 104.16 44.39 19.00 1 0 7.49 -999 ? C4 PEG C 203 >GLY.C 115 107.27 43.53 20.77 106.67 42.99 20.87 106.97 43.26 20.82 1 0 8.51 -999 ? C4 PEG C 203 >PRO.C 116 110.99 41.42 21.36 108.80 40.99 21.63 109.90 41.20 21.49 3 0 9.61 -999 ? C4 PEG C 203 >PRO.C 117 107.89 36.31 23.34 107.61 38.45 23.93 107.75 37.38 23.63 3 0 6.84 -999 ? O4 PEG C 203 >PRO.C 118 106.34 38.20 28.86 108.10 38.44 27.51 107.22 38.32 28.18 3 0 8.28 -999 ? C3 PEG C 203 >ASP.C 119 108.56 34.16 29.34 106.52 33.89 29.72 107.54 34.02 29.53 2 0 9.48 -999 ? O4 PEG C 203 >ASP.C 120 108.97 30.54 25.27 110.47 29.90 26.56 109.72 30.22 25.92 2 0 12.40 -999 ? O4 PEG C 203 >SER.C 121 104.63 31.12 27.50 103.78 32.46 29.37 104.20 31.79 28.44 2 0 8.54 -999 ? O4 PEG C 203 >ASP.C 122 103.56 35.41 25.79 102.58 35.51 27.65 103.07 35.46 26.72 2 0 5.45 -999 ? O4 PEG C 203 >GLU.C 123 102.59 34.48 19.22 100.80 34.11 18.11 101.69 34.30 18.67 2 0 2.71 -999 ? MG MG B 170s >LEU.C 124 103.38 39.06 20.61 103.81 39.95 18.70 103.59 39.51 19.65 3 0 -4.15 -999 ? C4 PEG C 203s >GLY.C 125 104.62 41.20 24.02 104.03 41.01 23.42 104.32 41.10 23.72 1 0 -4.81 -999 ? C3 PEG C 203s >PRO.C 126 103.25 44.48 26.22 102.28 43.14 24.72 102.77 43.81 25.47 3 0 5.62 -999 ? C3 PEG C 203 >LEU^C 127 98.91 44.38 20.79 98.85 42.65 19.49 98.88 43.51 20.14 3 0 -4.21 -999 ? C7 PG6 B 202s >VAL^C 128 99.92 48.74 20.84 101.93 49.45 21.41 100.92 49.10 21.13 3 0 7.81 -999 ? C6 PG6 B 202 >GLY^C 129 97.77 50.75 18.44 98.30 51.14 18.95 98.03 50.94 18.70 1 0 4.06 -999 ? C1 PG6 B 202 >GLN^C 130 101.11 53.83 17.02 102.82 53.94 15.76 101.97 53.89 16.39 2 0 -7.56 -999 ? O2 UNL C 201s >LEU^C 131 95.14 57.05 15.38 93.25 57.50 14.40 94.19 57.28 14.89 3 0 5.79 -999 ? C1 PG6 B 202 >VAL^C 132 98.44 57.70 11.93 100.56 57.17 11.70 99.50 57.44 11.82 3 0 6.55 -999 ? O2 UNL C 201 >VAL^C 133 97.67 59.44 8.63 96.35 61.16 9.27 97.01 60.30 8.95 3 0 9.27 -999 ? O2 UNL C 201 >ALA^C 134 99.67 59.30 5.42 100.27 57.92 5.19 99.97 58.61 5.31 2 0 6.09 -999 ? O2 UNL C 201 >THR^C 135 100.06 61.05 2.11 99.58 63.05 1.52 99.82 62.05 1.81 2 0 11.93 -999 ? O2 UNL C 201 >ASN^C 136 101.39 57.28 -0.30 101.51 56.41 1.65 101.45 56.85 0.68 2 0 7.44 -999 ? O2 UNL C 201 >VAL^C 137 102.80 60.09 -3.75 103.26 62.21 -4.15 103.03 61.15 -3.95 3 0 10.63 -999 ? CL CL C 171 >PHE^C 138 102.01 55.60 -5.48 101.61 54.19 -3.13 101.81 54.89 -4.31 3 0 12.23 -999 ? O3 UNL C 201 >ARG^C 139 106.09 60.40 -10.99 105.73 62.61 -13.05 105.91 61.51 -12.02 2 0 -3.81 -999 ? CL CL C 171s >ARG^C 140 101.68 56.16 -16.36 98.74 56.74 -15.78 100.21 56.45 -16.07 2 0 8.57 -999 ? CL CL C 171 >THR^C 141 106.72 53.85 -14.44 107.78 53.28 -12.64 107.25 53.56 -13.54 2 0 12.30 -999 ? CL CL C 171 >PRO.C 142 108.82 52.30 -17.94 107.19 51.61 -16.57 108.00 51.95 -17.26 3 0 13.87 -999 ? CL CL C 171 >ASP.C 143 108.74 48.58 -13.31 110.29 47.87 -14.59 109.51 48.22 -13.95 2 0 18.18 -999 ? CL CL C 171 >GLY^C 144 104.29 50.10 -12.39 104.94 50.58 -12.42 104.61 50.34 -12.41 1 0 14.39 -999 ? CL CL C 171 >TRP^C 145 100.31 52.61 -11.13 99.92 56.46 -11.82 100.12 54.53 -11.47 3 0 10.36 -999 ? CL CL C 171 >LYS^C 146 106.37 53.54 -7.57 108.71 48.99 -9.60 107.54 51.27 -8.58 2 0 17.11 -999 ? CL CL C 171 >LEU^C 147 106.99 55.05 -2.97 105.55 54.74 -1.42 106.27 54.90 -2.20 3 0 9.38 -999 ? O3 UNL C 201 >TRP^C 148 109.54 61.61 -5.71 107.60 64.13 -7.98 108.57 62.87 -6.84 3 0 9.58 -999 ? CL CL C 171 >SER^C 149 107.03 60.29 -1.20 106.35 62.23 0.15 106.69 61.26 -0.53 2 0 10.77 -999 ? O1 UNL C 201 >HIS^C 150 105.31 56.89 3.66 104.40 56.15 5.40 104.86 56.52 4.53 3 0 -4.23 -999 ? O1 UNL C 201s >HIS^C 151 104.70 63.69 5.40 105.30 65.20 6.74 105.00 64.45 6.07 3 0 9.52 -999 ? O1 UNL C 201 >ALA^C 152 103.10 59.79 7.84 103.25 58.25 8.04 103.17 59.02 7.94 2 0 4.00 -999 ? O2 UNL C 201 >SER^C 153 102.05 61.54 11.00 100.57 63.15 9.91 101.31 62.35 10.46 2 0 9.62 -999 ? O2 UNL C 201 >PRO^C 154 102.00 62.19 15.27 100.74 61.12 13.79 101.37 61.65 14.53 3 0 9.97 -999 ? O2 UNL C 201 >VAL.C 155 96.72 62.17 14.75 94.86 61.82 13.64 95.79 62.00 14.19 3 0 10.57 -999 ? C1 PG6 B 202 >LEU.C 156 98.28 65.04 18.18 100.33 64.32 18.18 99.30 64.68 18.18 3 0 14.04 -999 ? C1 PG6 B 202 >ALA.C 157 93.74 65.60 17.52 93.32 65.75 18.97 93.53 65.67 18.24 2 0 14.58 -999 ? C1 PG6 B 202