REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 15-MAY-09 3HHL COMPND RPA0582; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: RPA0582; COMPND 8 CHAIN: B; COMPND 9 ENGINEERED: YES; COMPND 10 MUTATION: YES; COMPND 11 MOL_ID: 3; COMPND 12 MOLECULE: RPA0582; COMPND 13 CHAIN: C; COMPND 14 ENGINEERED: YES; COMPND 15 MUTATION: YES; COMPND 16 MOL_ID: 4; COMPND 17 MOLECULE: RPA0582; COMPND 18 CHAIN: D; COMPND 19 ENGINEERED: YES; COMPND 20 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 1076; SOURCE 4 STRAIN: CGA009; SOURCE 5 GENE: RPA0582; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: P15TV LIC; SOURCE 11 MOL_ID: 2; SOURCE 12 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 13 ORGANISM_TAXID: 1076; SOURCE 14 STRAIN: CGA009; SOURCE 15 GENE: RPA0582; SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 18 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 20 EXPRESSION_SYSTEM_PLASMID: P15TV LIC; SOURCE 21 MOL_ID: 3; SOURCE 22 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 23 ORGANISM_TAXID: 1076; SOURCE 24 STRAIN: CGA009; SOURCE 25 GENE: RPA0582; SOURCE 26 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 27 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 28 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 29 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 30 EXPRESSION_SYSTEM_PLASMID: P15TV LIC; SOURCE 31 MOL_ID: 4; SOURCE 32 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 33 ORGANISM_TAXID: 1076; SOURCE 34 STRAIN: CGA009; SOURCE 35 GENE: RPA0582; SOURCE 36 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 37 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 38 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 39 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 40 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR P.SLEDZ,E.NIEDZIALKOWSKA,M.CHRUSZCZ,P.POREBSKI,V.YIM,M.KUDRITSKA, AUTHOR 2 M.D.ZIMMERMAN,E.EVDOKIMOVA,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK, AUTHOR 3 W.MINOR,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 26 8 HET MLY A 67 11 HET MSE A 77 8 HET MSE A 103 8 HET MLZ A 129 10 HET MLY A 135 11 HET MSE B 1 5 HET MSE B 26 8 HET MLZ B 67 10 HET MSE B 77 8 HET MSE B 103 8 HET MLY B 135 11 HET MSE C 1 8 HET MSE C 26 8 HET MLY C 67 11 HET MSE C 77 8 HET MSE C 103 8 HET MLZ C 114 10 HET MLZ C 129 10 HET MLY C 135 11 HET MSE D 1 5 HET MSE D 26 8 HET MLY D 67 11 HET MSE D 77 8 HET MSE D 103 8 HET MLY D 135 11 HET SO4 A 143 5 HET SO4 A 144 5 HET CL A 145 1 HET PEG A 146 7 HET PGE A 147 10 HET 2PE A 148 28 HET PEG A 149 7 HET GOL A 150 6 HET CL B 143 1 HET PEG B 144 7 HET PEG B 145 7 HET PEG B 146 7 HET PGE B 147 10 HET PE8 B 148 25 HET GOL B 149 6 HET 1PE B 150 16 HET SO4 C 143 5 HET CL C 144 1 HET PG4 C 145 13 HET PEG C 146 7 HET PGE C 147 10 HET PE8 C 148 25 HET GOL C 149 6 HET CL D 143 1 HET PG4 D 144 13 HET PEG D 145 7 HET 2PE D 146 28 HET GOL D 147 6 SITE 1 AC1 7 ARG A 16 ARG A 105 HOH A 164 ARG B 16 SITE 1 AC2 3 ASP A 19 ASP B 19 ASP D 19 SITE 1 AC3 4 MSE A 26 ASN A 28 TYR A 94 2PE A 148 SITE 1 AC4 1 GLU A 21 SITE 1 AC5 2 GLU A 62 GLU A 75 SITE 1 AC6 12 ASP A 6 PRO A 7 ASN A 28 TYR A 53 SITE 1 AC7 2 LEU A 131 LYS A 132 SITE 1 AC8 3 THR A 2 GLY A 3 HIS A 4 SITE 1 AC9 4 MSE B 26 ASN B 28 TYR B 94 PE8 B 148 SITE 1 BC1 1 ARG B 33 SITE 1 BC2 1 GLU D 21 SITE 1 BC3 1 GLU B 21 SITE 1 BC4 2 GLU B 75 ARG C 63 SITE 1 BC5 11 ASP B 6 PRO B 7 ASN B 28 TYR B 53 SITE 1 BC6 2 THR B 2 HIS B 4 SITE 1 BC7 2 ARG B 63 GLU D 75 SITE 1 BC8 3 ARG C 16 ARG C 105 HOH C 201 SITE 1 BC9 4 MSE C 26 ASN C 28 TYR C 94 PE8 C 148 SITE 1 CC1 6 VAL B 69 MLY C 67 VAL C 69 GLU C 93 SITE 1 CC2 1 GLU C 21 SITE 1 CC3 3 GLU C 75 GLU D 62 ARG D 63 SITE 1 CC4 9 ASP C 6 PRO C 7 ASN C 28 TYR C 53 SITE 1 CC5 2 GLY C 3 HIS C 4 SITE 1 CC6 4 MSE D 26 ASN D 28 TYR D 94 2PE D 146 SITE 1 CC7 3 VAL A 69 VAL D 69 GLU D 93 SITE 1 CC8 2 LYS D 132 PRO D 133 SITE 1 CC9 9 ASP D 6 PRO D 7 ASN D 28 TYR D 53 SITE 1 DC1 1 THR D 2 >MET?A 1 -10.88 64.37 -0.48 -13.80 67.37 0.89 -12.34 65.87 0.21 2 0 7.79 -999 ? C1 GOL A 150 >THR.A 2 -8.70 65.75 2.39 -7.33 67.47 2.56 -8.02 66.61 2.48 2 0 -3.85 -999 ? C1 GOL A 150s >GLY.A 3 -11.64 65.89 4.76 -10.88 65.57 4.96 -11.26 65.73 4.86 1 0 -5.02 -999 ? C3 GOL A 150s >HIS.A 4 -11.85 68.18 8.83 -11.23 70.10 8.29 -11.54 69.14 8.56 3 0 -3.92 -999 ? C2 GOL A 150s >ILE.A 5 -10.65 61.23 8.95 -10.30 60.36 8.03 -10.48 60.80 8.49 3 0 7.33 -999 ? C3 GOL A 150 >ASP.A 6 -8.66 61.41 13.34 -8.76 59.35 12.80 -8.71 60.38 13.07 2 0 -3.91 -999 ? C9 2PE A 148s >PRO.A 7 -10.40 62.69 17.37 -9.93 63.97 15.68 -10.17 63.33 16.53 3 0 -4.58 -999 ? O7 2PE A 148s >THR~A 8 -6.50 66.30 16.74 -6.53 68.38 16.05 -6.51 67.34 16.39 2 0 7.49 -999 ? C5 2PE A 148 >LYS~A 9 -4.77 65.74 20.08 0.46 67.29 18.98 -2.15 66.51 19.53 2 0 8.68 -999 ? C6 2PE A 148 >GLU~A 10 -3.10 70.57 20.07 -2.45 69.30 18.38 -2.78 69.94 19.22 2 0 8.70 -999 ? C6 2PE A 148 >VAL~A 11 -8.93 69.43 20.51 -10.10 70.00 18.77 -9.52 69.71 19.64 3 0 7.91 -999 ? C14 1PE B 150 >PHE~A 12 -9.56 63.64 22.60 -10.98 61.59 23.81 -10.27 62.62 23.21 3 0 4.69 -999 ? O4 2PE A 148 >ALA~A 13 -7.72 67.72 25.29 -6.32 68.40 25.30 -7.02 68.06 25.29 2 0 8.48 -999 ? C3 2PE A 148 >GLN~A 14 -9.40 72.50 23.82 -9.67 73.73 22.10 -9.53 73.12 22.96 2 0 4.09 -999 ? C14 1PE B 150 >PHE~A 15 -14.20 65.78 24.24 -16.28 63.92 24.46 -15.24 64.85 24.35 3 0 9.08 -999 ? C14 2PE A 148 >ARG~A 16 -9.29 63.37 28.06 -8.90 62.24 30.90 -9.10 62.80 29.48 2 0 -2.82 -999 ? O4 SO4 A 143s >ALA~A 17 -11.11 69.66 29.83 -10.38 70.82 29.22 -10.74 70.24 29.52 2 0 6.78 -999 ? C24 1PE B 150 >ASN~A 18 -15.51 71.08 28.46 -17.41 71.81 28.97 -16.46 71.45 28.71 2 0 7.05 -999 ? CM MLZ A 129 >ASP.A 19 -15.01 66.98 32.71 -14.52 68.02 34.44 -14.76 67.50 33.57 2 0 -3.59 -999 ? O4 SO4 A 144s >ARG.A 20 -20.19 69.79 30.19 -22.38 67.97 29.03 -21.28 68.88 29.61 2 0 4.64 -999 ? CB MLZ A 129 >GLU.A 21 -23.01 65.38 36.24 -23.03 64.85 38.31 -23.02 65.11 37.28 2 0 -3.95 -999 ? C2 PEG A 146s >GLY.A 22 -24.67 65.84 32.25 -23.92 65.53 31.96 -24.29 65.68 32.10 1 0 4.28 -999 ? C3 PEG A 146 >PRO.A 23 -27.56 64.15 29.50 -25.31 64.34 29.65 -26.43 64.24 29.58 3 0 6.15 -999 ? O4 PEG A 146 >ILE^A 24 -21.90 64.80 25.75 -20.60 64.30 26.26 -21.25 64.55 26.00 3 0 6.68 -999 ? N MLZ A 129 >HIS^A 25 -27.47 64.89 22.81 -29.24 64.17 23.67 -28.35 64.53 23.24 3 0 6.06 -999 ? C MLZ A 129 >MET?A 26 -22.65 64.00 19.64 -19.99 64.34 21.62 -21.32 64.17 20.63 2 0 -5.64 -999 ? CL CL A 145s >LEU^A 27 -24.47 66.49 15.92 -25.79 67.07 14.28 -25.13 66.78 15.10 3 0 9.24 -999 ? CL CL A 145 >ASN^A 28 -22.13 61.51 13.69 -20.95 60.87 15.35 -21.54 61.19 14.52 2 0 3.50 -999 ? CL CL A 145s >LEU^A 29 -22.17 65.57 9.39 -23.57 67.10 10.05 -22.87 66.33 9.72 3 0 11.10 -999 ? CH2 MLY D 135 >VAL^A 30 -20.36 61.41 7.82 -19.79 59.66 8.98 -20.07 60.53 8.40 3 0 7.63 -999 ? CH2 MLY D 135 >ARG^A 31 -18.51 63.86 1.13 -18.37 66.66 2.58 -18.44 65.26 1.85 2 0 11.10 -999 ? C1 GOL A 150 >LEU^A 32 -19.04 56.74 3.15 -19.76 55.64 4.88 -19.40 56.19 4.01 3 0 9.30 -999 ? CH2 MLY D 135 >ARG.A 33 -11.76 56.72 1.51 -9.97 59.19 1.86 -10.87 57.95 1.69 2 0 10.19 -999 ? C3 GOL A 150 >PRO.A 34 -16.37 57.08 -3.80 -16.40 55.65 -2.09 -16.39 56.36 -2.94 3 0 14.05 -999 ? C6 PGE A 147 >ALA.A 36 -12.29 52.26 1.54 -12.72 51.09 2.41 -12.51 51.68 1.98 2 0 15.34 -999 ? CD MLY D 135 >ALA.A 37 -8.69 53.40 2.12 -8.36 54.91 2.11 -8.53 54.15 2.11 2 0 13.61 -999 ? C3 GOL A 150 >TYR.A 38 -8.94 48.99 5.06 -11.42 48.37 6.17 -10.18 48.68 5.61 3 0 14.78 -999 ? C11 2PE A 148 >PRO.A 39 -3.70 50.79 7.01 -4.03 50.30 4.82 -3.86 50.55 5.91 3 0 14.28 -999 ? C9 2PE A 148 >ASP.A 40 -5.23 45.83 3.63 -5.09 44.63 5.33 -5.16 45.23 4.48 2 0 18.50 -999 ? C9 2PE A 148 >GLY.A 41 -5.21 48.00 0.00 -5.65 47.53 0.53 -5.43 47.76 0.26 1 0 20.14 -999 ? C9 2PE A 148 >ARG.A 42 -8.57 45.71 4.07 -9.11 44.76 6.92 -8.84 45.24 5.50 2 0 16.81 -999 ? C11 2PE A 148 >GLU.A 43 -10.18 46.49 -4.16 -10.86 48.08 -5.46 -10.52 47.28 -4.81 2 0 22.22 -999 ? CD MLY D 135 >THR.A 44 -14.40 47.15 0.15 -14.28 46.10 2.04 -14.34 46.63 1.10 2 0 15.68 -999 ? CD MLY D 135 >THR~A 45 -16.83 50.00 -0.15 -18.74 49.27 -0.79 -17.78 49.64 -0.47 2 0 13.61 -999 ? CD MLY D 135 >GLY~A 46 -16.75 52.82 2.36 -17.28 52.20 2.20 -17.02 52.51 2.28 1 0 12.01 -999 ? CD MLY D 135 >ALA~A 47 -20.21 51.63 3.44 -21.40 51.48 2.53 -20.80 51.56 2.98 2 0 9.02 -999 ? CD MLY D 135 >GLU~A 48 -19.52 46.65 2.13 -18.86 45.41 0.50 -19.19 46.03 1.31 2 0 14.04 -999 ? CG MLY D 135 >ALA~A 49 -16.03 49.47 6.19 -14.84 50.27 5.67 -15.43 49.87 5.93 2 0 12.15 -999 ? CD MLY D 135 >TYR~A 50 -19.50 53.98 8.67 -20.18 55.72 10.74 -19.84 54.85 9.71 3 0 5.51 -999 ? CH2 MLY D 135 >ALA~A 51 -20.65 48.85 8.75 -21.19 47.91 7.68 -20.92 48.38 8.22 2 0 7.23 -999 ? CD MLY D 135 >ALA~A 52 -17.75 46.92 10.26 -16.48 46.44 9.51 -17.12 46.68 9.88 2 0 11.32 -999 ? CD MLY D 135 >TYR~A 53 -16.76 52.42 13.05 -16.88 54.33 15.10 -16.82 53.37 14.07 3 0 -4.55 -999 ? C21 2PE A 148s >GLY~A 54 -20.41 50.07 13.76 -19.88 49.43 13.69 -20.14 49.75 13.73 1 0 5.80 -999 ? C21 2PE A 148 >ARG~A 55 -19.70 43.33 11.87 -20.69 44.07 9.04 -20.19 43.70 10.46 2 0 10.23 -999 ? CD MLY D 135 >ASP~A 56 -16.01 45.89 15.64 -15.93 44.31 14.23 -15.97 45.10 14.93 2 0 11.59 -999 ? C21 2PE A 148 >SER~A 57 -17.83 49.34 18.20 -18.57 51.11 16.71 -18.20 50.23 17.46 2 0 3.96 -999 ? C21 2PE A 148 >GLY~A 58 -21.53 48.90 19.09 -20.88 48.61 19.49 -21.21 48.75 19.29 1 0 4.50 -999 ? C27 2PE A 148 >PRO~A 59 -20.58 44.93 20.55 -20.99 46.94 21.43 -20.79 45.93 20.99 3 0 7.19 -999 ? O28 2PE A 148 >VAL~A 60 -18.47 48.97 23.63 -16.33 49.16 23.32 -17.40 49.07 23.47 3 0 8.17 -999 ? O22 2PE A 148 >SER~A 61 -20.68 51.98 23.20 -22.01 53.58 22.10 -21.35 52.78 22.65 2 0 -2.92 -999 ? O25 2PE A 148s >GLU~A 62 -25.45 48.23 24.81 -27.14 47.70 23.57 -26.29 47.96 24.19 2 0 -5.33 -999 ? O28 2PE A 148s >ARG~A 63 -18.54 46.85 28.43 -16.64 46.31 26.03 -17.59 46.58 27.23 2 0 11.15 -999 ? O28 2PE A 148 >LEU~A 64 -19.44 53.00 27.96 -17.35 52.32 28.29 -18.40 52.66 28.12 3 0 9.53 -999 ? N MLY A 67 >GLY.A 65 -24.17 54.15 28.06 -23.78 54.05 27.41 -23.98 54.10 27.73 1 0 5.39 -999 ? N MLY A 67 >GLY.A 66 -23.99 55.25 24.44 -24.50 54.68 24.81 -24.24 54.96 24.62 1 0 -2.41 -999 ? N MLY A 67s >VAL.A 68 -28.21 56.63 19.14 -27.89 56.13 17.05 -28.05 56.38 18.09 3 0 -3.35 -999 ? C MLY A 67s >VAL.A 69 -31.08 58.96 20.04 -30.24 60.28 21.56 -30.66 59.62 20.80 3 0 -4.14 -999 ? O MLY A 67s >TRP.A 70 -33.74 62.63 14.81 -30.88 64.01 12.58 -32.31 63.32 13.70 3 0 5.78 -999 ? C5 PG4 D 144 >GLN.A 71 -29.94 57.42 11.87 -29.23 55.39 12.09 -29.58 56.41 11.98 2 0 3.67 -999 ? CA MLY D 135 >GLY.A 72 -31.88 60.72 9.60 -31.18 60.35 9.56 -31.53 60.53 9.58 1 0 8.27 -999 ? O MLY D 135 >GLN.A 73 -32.06 58.76 3.71 -33.62 57.58 2.74 -32.84 58.17 3.23 2 0 7.73 -999 ? O4 PGE A 147 >PHE.A 74 -28.13 64.21 3.01 -27.38 66.53 1.61 -27.75 65.37 2.31 3 0 5.41 -999 ? C5 PGE A 147 >GLU.A 75 -34.40 63.01 2.19 -36.49 63.07 2.67 -35.44 63.04 2.43 2 0 -8.03 -999 ? O4 PGE A 147s >LEU.A 76 -32.39 68.56 0.07 -32.71 69.64 -1.74 -32.55 69.10 -0.84 3 0 5.45 -999 ? C4 PGE A 147 >MET?A 77 -28.69 70.58 1.42 -26.27 71.74 3.60 -27.48 71.16 2.51 2 0 10.24 -999 ? C5 PGE A 147 >LEU.A 78 -32.71 73.24 2.11 -34.50 74.18 1.33 -33.61 73.71 1.72 3 0 6.71 -999 ? C14 2PE D 146 >ILE.A 79 -29.50 76.99 3.78 -29.92 78.29 4.27 -29.71 77.64 4.02 3 0 6.02 -999 ? C14 2PE D 146 >GLY.A 80 -25.41 75.48 2.13 -25.84 75.58 1.39 -25.62 75.53 1.76 1 0 7.76 -999 ? C1 GOL D 147 >PRO.A 81 -21.46 74.11 1.02 -23.37 74.64 -0.06 -22.41 74.37 0.48 3 0 7.05 -999 ? C3 GOL D 147 >GLN.A 82 -26.22 72.35 -4.39 -27.71 71.44 -3.07 -26.96 71.89 -3.73 2 0 6.12 -999 ? C4 PGE A 147 >ASP.A 83 -19.46 70.43 -3.04 -19.06 72.28 -2.05 -19.26 71.35 -2.54 2 0 8.52 -999 ? O3 GOL D 147 >GLU.A 84 -21.01 70.22 3.12 -21.10 71.95 4.30 -21.06 71.09 3.71 2 0 10.45 -999 ? C3 GOL D 147 >HIS.A 85 -23.05 64.43 -0.55 -21.68 63.00 -1.25 -22.37 63.72 -0.90 3 0 6.69 -999 ? C5 PGE A 147 >TRP.A 86 -23.97 66.49 5.70 -20.10 66.49 6.06 -22.04 66.49 5.88 3 0 11.27 -999 ? C5 PGE A 147 >ASP.A 87 -23.17 58.67 3.55 -22.34 59.17 1.69 -22.75 58.92 2.62 2 0 8.49 -999 ? C6 PGE A 147 >HIS^A 88 -23.95 56.87 7.77 -24.14 54.98 6.86 -24.05 55.93 7.31 3 0 4.20 -999 ? CH2 MLY D 135 >VAL^A 89 -26.37 61.75 10.01 -26.94 63.64 9.20 -26.65 62.70 9.61 3 0 7.52 -999 ? CH2 MLY D 135 >PHE^A 90 -25.59 59.02 13.87 -22.88 58.27 14.15 -24.24 58.65 14.01 3 0 4.08 -999 ? CH1 MLY D 135 >ILE^A 91 -27.92 63.06 17.79 -28.34 64.32 18.24 -28.13 63.69 18.01 3 0 6.26 -999 ? C4 PG4 D 144 >ALA^A 92 -25.37 59.69 19.81 -24.01 59.02 19.51 -24.69 59.36 19.66 2 0 3.73 -999 ? CL CL A 145 >GLU^A 93 -27.37 60.67 25.57 -29.32 61.09 26.31 -28.35 60.88 25.94 2 0 3.90 -999 ? NZ MLY A 67 >TYR^A 94 -21.59 58.91 24.53 -21.03 57.83 22.04 -21.31 58.37 23.29 3 0 4.94 -999 ? CL CL A 145s >PRO.A 95 -23.59 57.70 30.16 -23.92 59.73 29.24 -23.76 58.72 29.70 3 0 7.34 -999 ? CD MLY A 67 >SER~A 96 -20.86 61.67 30.54 -19.56 59.85 31.49 -20.21 60.76 31.01 2 0 7.38 -999 ? O1 SO4 A 144 >VAL~A 97 -17.68 62.89 28.92 -16.58 64.71 28.66 -17.13 63.80 28.79 3 0 7.02 -999 ? O1 SO4 A 144 >ALA~A 98 -15.92 60.15 30.86 -15.93 59.97 32.40 -15.92 60.06 31.63 2 0 6.19 -999 ? O1 SO4 A 144 >ALA~A 99 -18.17 57.51 29.32 -19.70 57.46 29.31 -18.93 57.48 29.31 2 0 9.01 -999 ? N MLY A 67 >PHE~A 100 -17.05 60.16 23.87 -16.37 60.41 21.18 -16.71 60.29 22.52 3 0 5.47 -999 ? CL CL A 145 >VAL~A 101 -13.38 58.79 26.81 -11.99 60.19 27.79 -12.68 59.49 27.30 3 0 7.61 -999 ? O4 SO4 A 143 >GLU~A 102 -14.00 55.24 30.65 -12.08 54.69 31.20 -13.04 54.96 30.92 2 0 6.28 -999 ? O2 SO4 A 143 >MET?A 103 -15.02 54.15 24.81 -18.15 54.76 21.95 -16.58 54.46 23.38 2 0 4.67 -999 ? O22 2PE A 148 >ILE~A 104 -12.17 57.15 22.11 -11.76 57.92 22.19 -11.96 57.54 22.15 3 0 -4.75 -999 ? C12 2PE A 148s >ARG~A 105 -8.78 56.32 28.12 -7.90 58.53 30.04 -8.34 57.42 29.08 2 0 -3.04 -999 ? O2 SO4 A 143s >ASP~A 106 -12.71 50.36 24.83 -13.06 48.30 25.05 -12.89 49.33 24.94 2 0 11.93 -999 ? O22 2PE A 148 >PRO~A 107 -8.90 47.02 25.19 -9.34 48.60 23.61 -9.11 47.81 24.40 3 0 11.22 -999 ? O1 2PE A 148 >VAL~A 108 -11.85 46.69 21.24 -13.33 45.13 21.50 -12.59 45.91 21.37 3 0 12.10 -999 ? O22 2PE A 148 >TYR~A 109 -13.81 52.60 20.09 -14.53 54.76 18.49 -14.17 53.68 19.29 3 0 -5.64 -999 ? O16 2PE A 148s >ARG~A 110 -6.91 52.41 21.82 -5.61 55.22 21.43 -6.26 53.82 21.63 2 0 -3.66 -999 ? O1 2PE A 148s >GLU~A 111 -8.13 46.06 17.22 -6.45 46.46 15.98 -7.29 46.26 16.60 2 0 12.48 -999 ? C11 2PE A 148 >ALA~A 112 -12.94 48.96 15.36 -14.23 48.99 16.18 -13.58 48.97 15.77 2 0 8.20 -999 ? C21 2PE A 148 >VAL~A 113 -12.07 52.60 14.69 -11.15 54.36 15.66 -11.61 53.48 15.18 3 0 5.20 -999 ? C11 2PE A 148 >LYS~A 114 -9.49 51.50 12.13 -4.59 48.44 14.69 -7.04 49.97 13.41 2 0 11.27 -999 ? C9 2PE A 148 >HIS~A 115 -13.18 48.35 10.37 -12.55 46.36 10.33 -12.86 47.36 10.35 3 0 12.27 -999 ? C21 2PE A 148 >ARG~A 116 -15.13 57.15 12.87 -15.00 60.01 11.67 -15.06 58.58 12.27 2 0 4.70 -999 ? C15 2PE A 148 >GLN~A 117 -9.09 56.12 11.47 -7.47 55.62 12.81 -8.28 55.87 12.14 2 0 5.13 -999 ? C9 2PE A 148 >ALA~A 118 -10.68 53.61 6.19 -10.55 52.09 6.11 -10.62 52.85 6.15 2 0 12.39 -999 ? C11 2PE A 148 >ALA~A 119 -14.35 54.52 5.55 -15.48 54.02 6.43 -14.91 54.27 5.99 2 0 10.88 -999 ? CH2 MLY D 135 >VAL^A 120 -14.62 58.24 6.05 -15.39 59.15 7.91 -15.00 58.70 6.98 3 0 9.31 -999 ? C15 2PE A 148 >GLU^A 121 -13.98 61.53 0.93 -15.14 61.60 -0.79 -14.56 61.56 0.07 2 0 12.41 -999 ? C1 GOL A 150 >ASP^A 122 -15.41 64.92 4.51 -15.09 66.83 5.33 -15.25 65.87 4.92 2 0 7.46 -999 ? C1 GOL A 150 >SER^A 123 -17.01 64.19 8.64 -15.43 63.06 10.12 -16.22 63.62 9.38 2 0 7.34 -999 ? C15 2PE A 148 >ARG^A 124 -17.35 69.10 10.18 -16.14 69.37 7.36 -16.75 69.24 8.77 2 0 8.18 -999 ? C1 GOL A 150 >LEU^A 125 -17.49 64.43 15.55 -17.95 62.77 16.85 -17.72 63.60 16.20 3 0 4.68 -999 ? C17 2PE A 148 >ILE^A 126 -21.18 69.07 16.33 -21.56 70.26 15.55 -21.37 69.66 15.94 3 0 8.99 -999 ? N MLZ A 129 >ARG^A 127 -18.44 68.25 24.06 -17.70 68.37 27.04 -18.07 68.31 25.55 2 0 7.47 -999 ? N MLZ A 129 >LEU^A 128 -24.68 69.70 21.26 -24.76 69.91 19.09 -24.72 69.80 20.17 3 0 4.22 -999 ? N MLZ A 129 >PRO^A 130 -28.21 66.85 25.95 -28.18 68.98 25.29 -28.20 67.91 25.62 3 0 2.63 -999 ? C MLZ A 129 >LEU.A 131 -31.29 73.06 25.00 -29.63 74.45 25.08 -30.46 73.76 25.04 3 0 -4.29 -999 ? O MLZ A 129s >PRO.A 133 -36.72 70.15 22.78 -36.29 72.18 23.71 -36.51 71.17 23.25 3 0 5.36 -999 ? O1 PEG A 149 >GLY.A 134 -37.57 76.13 24.20 -36.67 75.88 24.22 -37.12 76.00 24.21 1 0 2.47 -999 ? N MLY A 135 >THR.B 2 15.86 75.03 48.92 16.49 73.66 50.59 16.17 74.35 49.75 2 0 -5.25 -999 ? O2 GOL B 149s >GLY.B 3 12.20 75.96 48.73 12.53 75.45 48.19 12.36 75.70 48.46 1 0 4.53 -999 ? O2 GOL B 149 >HIS.B 4 8.07 73.88 49.16 8.30 73.43 51.19 8.19 73.66 50.17 3 0 -3.86 -999 ? O2 GOL B 149s >ILE.B 5 10.64 74.11 42.59 11.89 74.33 42.08 11.26 74.22 42.33 3 0 7.08 -999 ? O1 GOL B 149 >ASP.B 6 7.95 70.39 41.39 8.88 71.08 39.61 8.41 70.74 40.50 2 0 -3.99 -999 ? C6 PE8 B 148s >PRO.B 7 3.39 69.73 41.22 4.67 69.93 42.99 4.03 69.83 42.11 3 0 -4.74 -999 ? C6 PE8 B 148s >THR~B 8 4.80 66.05 44.87 4.70 66.07 47.05 4.75 66.06 45.96 2 0 7.58 -999 ? C3 PE8 B 148 >LYS~B 9 3.06 63.14 43.18 6.71 59.02 44.53 4.89 61.08 43.85 2 0 8.12 -999 ? C3 PE8 B 148 >GLU~B 10 2.64 60.90 47.80 4.72 61.28 47.03 3.68 61.09 47.41 2 0 8.46 -999 ? C3 PE8 B 148 >VAL~B 11 -0.32 65.85 46.55 0.31 67.58 47.74 -0.01 66.71 47.15 3 0 7.70 -999 ? C4 PGE C 147 >PHE~B 12 -0.75 66.38 40.39 -1.89 67.28 38.03 -1.32 66.83 39.21 3 0 4.57 -999 ? O1 PE8 B 148 >ALA~B 13 -3.11 62.79 43.33 -2.59 61.49 43.98 -2.85 62.14 43.66 2 0 8.72 -999 ? O1 PE8 B 148 >GLN~B 14 -4.26 64.23 48.43 -3.20 64.97 50.12 -3.73 64.60 49.28 2 0 3.86 -999 ? C4 PGE C 147 >PHE~B 15 -4.97 69.26 41.83 -5.66 71.31 40.07 -5.31 70.29 40.95 3 0 8.85 -999 ? C11 PE8 B 148 >ARG~B 16 -4.85 63.18 38.40 -7.23 62.95 36.44 -6.04 63.06 37.42 2 0 -3.64 -999 ? O1 SO4 A 143s >ALA~B 17 -9.12 63.31 43.65 -8.56 62.72 44.91 -8.84 63.02 44.28 2 0 7.36 -999 ? O3 PGE C 147 >ASN~B 18 -10.56 67.47 45.50 -12.09 68.82 46.03 -11.32 68.15 45.76 2 0 7.46 -999 ? O3 PGE C 147 >ASP.B 19 -12.63 65.75 40.21 -14.11 64.30 40.60 -13.37 65.03 40.40 2 0 -3.77 -999 ? O3 SO4 A 144s >ARG.B 20 -14.05 70.97 43.62 -13.60 73.76 42.39 -13.82 72.37 43.00 2 0 7.28 -999 ? C1 PEG B 146 >GLU.B 21 -19.10 71.22 37.43 -20.67 70.39 36.27 -19.88 70.81 36.85 2 0 -4.32 -999 ? C4 PEG B 146s >GLY.B 22 -16.69 74.52 39.34 -16.05 74.06 39.06 -16.37 74.29 39.20 1 0 4.26 -999 ? C1 PEG B 146 >PRO.B 23 -15.53 78.51 38.37 -14.50 76.55 38.71 -15.02 77.53 38.54 3 0 5.82 -999 ? C1 PEG B 146 >ILE^B 24 -9.74 75.37 40.52 -9.24 74.14 39.96 -9.49 74.75 40.24 3 0 8.93 -999 ? CL CL B 143 >HIS^B 25 -10.19 81.59 41.51 -11.58 82.85 40.58 -10.89 82.22 41.04 3 0 5.55 -999 ? C6 PG4 C 145 >MET?B 26 -4.92 79.05 41.71 -5.28 75.74 41.38 -5.10 77.40 41.54 2 0 -5.63 -999 ? CL CL B 143s >LEU^B 27 -3.47 81.90 45.34 -3.01 83.76 46.35 -3.24 82.83 45.84 3 0 9.19 -999 ? CL CL B 143 >ASN^B 28 0.96 81.77 41.38 0.26 80.18 40.18 0.61 80.97 40.78 2 0 3.43 -999 ? CL CL B 143s >LEU^B 29 3.15 83.14 46.68 1.48 83.85 47.90 2.32 83.49 47.29 3 0 11.04 -999 ? CH1 MLY C 135 >VAL^B 30 6.53 83.10 43.29 6.37 82.28 41.30 6.45 82.69 42.29 3 0 7.57 -999 ? CH1 MLY C 135 >ARG^B 31 12.15 83.61 47.77 10.36 84.10 50.21 11.26 83.86 48.99 2 0 11.02 -999 ? C6 PGE B 147 >LEU^B 32 12.48 84.84 40.35 10.99 84.89 38.79 11.73 84.86 39.57 3 0 9.36 -999 ? CE MLY C 135 >ARG.B 33 17.31 79.39 40.81 17.39 77.24 43.00 17.35 78.31 41.91 2 0 -3.91 -999 ? C3 PEG B 144s >PRO.B 34 19.32 85.83 42.99 18.33 85.30 41.05 18.83 85.57 42.02 3 0 8.31 -999 ? C1 PEG B 144 >ARG.B 35 22.76 84.08 36.32 22.81 87.07 35.45 22.78 85.58 35.89 2 0 9.50 -999 ? O1 PEG B 144 >ALA.B 36 18.43 80.55 36.64 17.85 80.70 35.22 18.14 80.62 35.93 2 0 7.02 -999 ? O1 PEG B 144 >ALA.B 37 19.38 76.93 37.51 19.13 76.38 38.92 19.25 76.66 38.22 2 0 3.83 -999 ? C2 PEG B 144 >TYR.B 38 18.19 76.55 32.34 16.15 78.24 31.46 17.17 77.39 31.90 3 0 9.60 -999 ? O1 PEG B 144 >PRO.B 39 18.49 70.84 33.48 20.30 72.13 33.82 19.39 71.48 33.65 3 0 8.61 -999 ? O4 PEG B 144 >ASP.B 40 22.51 72.75 29.32 21.02 74.20 28.79 21.77 73.48 29.05 2 0 11.67 -999 ? O1 PEG B 144 >GLY.B 41 24.21 75.61 32.92 24.20 75.73 32.15 24.20 75.67 32.53 1 0 7.26 -999 ? O1 PEG B 144 >ARG.B 42 19.61 78.53 29.44 17.94 76.42 28.00 18.77 77.47 28.72 2 0 12.70 -999 ? O1 PEG B 144 >GLU.B 43 25.26 83.58 33.36 26.25 82.60 35.01 25.76 83.09 34.19 2 0 6.93 -999 ? O1 PEG B 144 >THR.B 44 20.30 83.81 32.42 18.64 82.72 31.47 19.47 83.27 31.94 2 0 10.05 -999 ? O1 PEG B 144 >THR~B 45 18.24 85.54 35.10 17.92 87.63 34.59 18.08 86.59 34.84 2 0 11.55 -999 ? O1 PEG B 144 >GLY~B 46 15.35 83.93 36.97 15.42 84.55 36.41 15.38 84.24 36.69 1 0 9.70 -999 ? O1 PEG B 144 >ALA~B 47 13.13 86.65 35.42 13.34 88.15 35.52 13.24 87.40 35.47 2 0 9.27 -999 ? CD MLY C 135 >GLU~B 48 16.05 87.39 31.22 18.08 87.70 30.57 17.07 87.54 30.90 2 0 13.73 -999 ? O1 PEG B 144 >ALA~B 49 13.56 82.06 32.43 14.35 81.13 33.34 13.95 81.59 32.88 2 0 10.91 -999 ? O1 PEG B 144 >TYR~B 50 8.51 83.11 35.90 5.93 82.51 36.84 7.22 82.81 36.37 3 0 5.52 -999 ? CH1 MLY C 135 >ALA~B 51 9.29 84.92 31.07 10.11 86.09 30.55 9.70 85.51 30.81 2 0 7.25 -999 ? CG MLY C 135 >ALA~B 52 10.17 82.02 28.78 11.54 81.34 28.64 10.86 81.68 28.71 2 0 11.30 -999 ? CE MLY C 135 >TYR~B 53 6.73 78.96 33.00 4.51 77.73 34.14 5.62 78.34 33.57 3 0 -4.63 -999 ? C18 PE8 B 148s >GLY~B 54 5.02 82.24 30.45 5.51 81.90 29.87 5.27 82.07 30.16 1 0 5.68 -999 ? C20 PE8 B 148 >ARG~B 55 8.78 84.29 24.99 10.39 86.20 26.77 9.58 85.24 25.88 2 0 9.33 -999 ? CG MLY C 135 >ASP~B 56 6.80 78.21 26.00 8.47 79.07 25.03 7.64 78.64 25.51 2 0 11.45 -999 ? C20 PE8 B 148 >SER~B 57 2.89 78.00 28.42 3.14 79.13 30.54 3.02 78.56 29.48 2 0 3.95 -999 ? C20 PE8 B 148 >GLY~B 58 0.41 80.81 27.68 0.49 80.12 27.29 0.45 80.47 27.48 1 0 4.95 -999 ? C24 PE8 B 148 >PRO~B 59 0.87 79.96 23.42 -0.66 79.61 25.02 0.11 79.78 24.22 3 0 7.49 -999 ? O25 PE8 B 148 >VAL~B 60 -1.80 76.03 26.21 -0.59 74.27 26.57 -1.20 75.15 26.39 3 0 8.38 -999 ? O19 PE8 B 148 >SER~B 61 -3.39 77.64 29.23 -3.48 78.95 31.25 -3.44 78.30 30.24 2 0 -3.13 -999 ? O22 PE8 B 148s >GLU~B 62 -5.99 81.74 25.38 -5.29 83.68 24.76 -5.64 82.71 25.07 2 0 5.14 -999 ? OH2 1PE B 150 >ARG~B 63 -5.18 74.17 22.68 -2.11 73.83 22.90 -3.65 74.00 22.79 2 0 -8.01 -999 ? OH2 1PE B 150s >LEU~B 64 -6.99 74.17 28.56 -6.11 72.35 27.70 -6.55 73.26 28.13 3 0 7.06 -999 ? OH4 1PE B 150 >GLY.B 65 -9.71 78.10 29.60 -8.92 78.05 29.76 -9.32 78.08 29.68 1 0 4.50 -999 ? C13 1PE B 150 >GLY.B 66 -6.97 79.43 31.86 -7.37 79.83 31.22 -7.17 79.63 31.54 1 0 -2.40 -999 ? N MLZ B 67s >VAL.B 68 -5.22 85.42 35.01 -3.20 86.13 35.21 -4.21 85.77 35.11 3 0 -3.29 -999 ? C MLZ B 67s >VAL.B 69 -8.05 87.02 36.91 -9.24 85.35 37.57 -8.65 86.19 37.24 3 0 -4.11 -999 ? C6 PG4 C 145s >TRP.B 70 -6.13 91.10 42.07 -3.28 89.43 44.03 -4.70 90.26 43.05 3 0 5.70 -999 ? C3 PG4 C 145 >GLN.B 71 -0.31 89.93 38.21 0.60 89.72 36.30 0.14 89.83 37.26 2 0 3.79 -999 ? NZ MLY C 135 >GLY.B 72 -0.49 92.37 42.04 0.02 91.83 41.70 -0.24 92.10 41.87 1 0 3.37 -999 ? O MLZ C 129 >GLN.B 73 4.86 95.50 42.11 5.28 97.49 41.31 5.07 96.49 41.71 2 0 3.84 -999 ? NZ MLZ C 129 >PHE.B 74 5.86 91.56 47.46 6.67 91.15 50.10 6.26 91.36 48.78 3 0 5.51 -999 ? C6 PGE B 147 >GLU.B 75 3.68 97.59 46.60 2.29 99.21 46.53 2.99 98.40 46.56 2 0 -3.56 -999 ? CB MLZ C 129s >LEU.B 76 4.90 95.93 52.52 5.86 96.84 54.21 5.38 96.38 53.37 3 0 5.30 -999 ? C4 PGE B 147 >MET?B 77 4.99 91.73 54.01 4.19 88.43 54.38 4.59 90.08 54.20 2 0 10.38 -999 ? C5 PGE B 147 >LEU.B 78 1.69 94.40 56.33 1.23 96.16 57.46 1.46 95.28 56.90 3 0 6.77 -999 ? C12 PE8 C 148 >ILE.B 79 0.87 90.20 59.31 -0.16 90.12 60.31 0.36 90.16 59.81 3 0 5.86 -999 ? O13 PE8 C 148 >GLY.B 80 4.67 87.66 58.38 5.02 88.38 58.71 4.85 88.02 58.55 1 0 7.38 -999 ? C3 GOL C 149 >PRO.B 81 7.98 85.00 57.45 7.70 87.08 58.32 7.84 86.04 57.88 3 0 6.92 -999 ? O3 GOL C 149 >GLN.B 82 10.55 92.05 57.61 8.91 92.76 56.34 9.73 92.41 56.97 2 0 6.18 -999 ? C4 PGE B 147 >ASP.B 83 13.62 86.10 55.23 12.83 84.59 56.49 13.23 85.34 55.86 2 0 9.40 -999 ? O3 GOL C 149 >GLU.B 84 7.66 84.31 53.13 6.13 83.49 54.35 6.89 83.90 53.74 2 0 10.31 -999 ? O3 GOL C 149 >HIS.B 85 11.11 88.86 48.90 12.76 88.34 47.73 11.93 88.60 48.31 3 0 6.66 -999 ? C6 PGE B 147 >TRP.B 86 5.15 86.32 48.71 6.70 82.77 48.58 5.92 84.55 48.64 3 0 11.40 -999 ? C6 PGE B 147 >ASP.B 87 9.49 87.97 42.02 11.31 87.98 43.09 10.40 87.98 42.56 2 0 8.94 -999 ? O4 PGE B 147 >HIS^B 88 6.15 87.00 38.94 7.35 87.96 37.51 6.75 87.48 38.22 3 0 4.29 -999 ? CH1 MLY C 135 >VAL^B 89 1.72 87.18 42.85 1.64 87.82 44.92 1.68 87.50 43.88 3 0 7.46 -999 ? CH1 MLY C 135 >PHE^B 90 -0.26 85.08 38.94 1.10 82.78 38.09 0.42 83.93 38.51 3 0 3.94 -999 ? CH1 MLY C 135 >ILE^B 91 -5.79 84.61 41.41 -6.71 84.61 42.45 -6.25 84.61 41.93 3 0 5.89 -999 ? C5 PG4 C 145 >ALA^B 92 -5.22 82.02 37.59 -4.12 81.09 37.06 -4.67 81.55 37.33 2 0 3.81 -999 ? CL CL B 143 >GLU^B 93 -11.20 80.89 36.50 -12.93 82.08 36.76 -12.06 81.48 36.63 2 0 4.01 -999 ? CE MLZ B 67 >TYR^B 94 -6.97 76.65 35.26 -4.34 77.53 35.11 -5.66 77.09 35.19 3 0 -5.06 -999 ? CL CL B 143s >PRO.B 95 -12.20 75.89 32.26 -12.22 76.36 34.46 -12.21 76.12 33.36 3 0 7.58 -999 ? CE MLZ B 67 >SER~B 96 -12.28 72.78 35.88 -11.90 71.42 33.88 -12.09 72.10 34.88 2 0 7.21 -999 ? O4 SO4 A 144 >VAL~B 97 -9.72 70.55 37.53 -9.53 69.49 39.41 -9.62 70.02 38.47 3 0 6.89 -999 ? O4 SO4 A 144 >ALA~B 98 -9.66 68.53 34.34 -10.85 67.86 33.67 -10.26 68.19 34.01 2 0 5.85 -999 ? O4 SO4 A 144 >ALA~B 99 -8.65 71.66 32.40 -9.35 73.01 32.38 -9.00 72.34 32.39 2 0 8.23 -999 ? C24 1PE B 150 >PHE~B 100 -4.47 72.85 36.74 -1.98 73.56 37.79 -3.22 73.20 37.27 3 0 5.44 -999 ? CL CL B 143 >VAL~B 101 -4.62 68.54 34.45 -5.22 66.70 35.46 -4.92 67.62 34.96 3 0 7.65 -999 ? O1 SO4 A 143 >GLU~B 102 -7.10 67.86 29.77 -6.34 66.05 29.12 -6.72 66.96 29.45 2 0 6.18 -999 ? O4 SO4 A 143 >MET?B 103 -2.51 71.69 30.66 -1.87 75.61 32.28 -2.19 73.65 31.47 2 0 4.44 -999 ? O19 PE8 B 148 >ILE~B 104 -0.32 69.64 34.33 0.10 69.58 35.70 -0.11 69.61 35.02 3 0 4.89 -999 ? C9 PE8 B 148 >ARG~B 105 -2.68 64.28 31.62 -4.52 62.28 32.99 -3.60 63.28 32.30 2 0 -3.01 -999 ? O4 SO4 A 143s >ASP~B 106 -0.30 70.27 27.08 -0.10 70.78 25.05 -0.20 70.52 26.07 2 0 11.87 -999 ? OH2 1PE B 150 >PRO~B 107 2.37 67.22 23.92 2.94 68.24 25.86 2.66 67.73 24.89 3 0 11.49 -999 ? C3 2PE A 148 >VAL~B 108 4.18 71.84 24.83 3.58 73.22 23.25 3.88 72.53 24.04 3 0 12.14 -999 ? O19 PE8 B 148 >TYR~B 109 2.41 73.03 30.76 2.68 74.03 33.35 2.54 73.53 32.05 3 0 -5.65 -999 ? O13 PE8 B 148s >ARG~B 110 4.56 66.25 30.54 5.81 64.43 28.32 5.18 65.34 29.43 2 0 10.12 -999 ? O7 PE8 B 148 >GLU~B 111 9.41 70.70 25.55 11.25 69.94 26.27 10.33 70.32 25.91 2 0 12.54 -999 ? O7 PE8 B 148 >ALA~B 112 7.70 75.11 29.02 6.38 75.83 28.78 7.04 75.47 28.90 2 0 8.38 -999 ? O19 PE8 B 148 >VAL~B 113 7.66 74.10 32.67 6.84 72.58 34.05 7.25 73.34 33.36 3 0 5.33 -999 ? C8 PE8 B 148 >LYS~B 114 11.35 73.22 32.47 12.65 68.43 28.61 12.00 70.83 30.54 2 0 11.34 -999 ? O7 PE8 B 148 >HIS~B 115 11.86 77.76 30.05 12.70 77.49 28.15 12.28 77.63 29.10 3 0 12.48 -999 ? C18 PE8 B 148 >ARG~B 116 6.23 77.16 37.54 6.11 77.30 40.64 6.17 77.23 39.09 2 0 4.93 -999 ? C12 PE8 B 148 >GLN~B 117 10.75 72.43 36.89 10.67 70.46 36.01 10.71 71.44 36.45 2 0 5.32 -999 ? C6 PE8 B 148 >ALA~B 118 15.05 76.70 36.40 15.62 76.90 35.00 15.33 76.80 35.70 2 0 8.74 -999 ? O1 PEG B 144 >ALA~B 119 13.47 80.03 37.47 12.33 80.66 36.69 12.90 80.35 37.08 2 0 10.71 -999 ? O16 PE8 B 148 >VAL^B 120 11.80 79.44 40.75 9.68 79.12 40.98 10.74 79.28 40.87 3 0 9.59 -999 ? O13 PE8 B 148 >GLU^B 121 15.37 80.83 45.64 16.23 82.69 46.15 15.80 81.76 45.89 2 0 8.74 -999 ? O2 PEG B 144 >ASP^B 122 10.89 79.68 47.57 9.75 78.80 49.16 10.32 79.24 48.37 2 0 7.33 -999 ? O2 GOL B 149 >SER^B 123 6.88 79.31 45.54 6.79 77.45 43.98 6.83 78.38 44.76 2 0 7.43 -999 ? C12 PE8 B 148 >ARG^B 124 3.96 78.02 49.67 6.79 78.26 50.86 5.37 78.14 50.26 2 0 8.02 -999 ? O2 GOL B 149 >LEU^B 125 0.84 76.40 43.40 -0.09 76.47 41.42 0.38 76.44 42.41 3 0 4.86 -999 ? C15 PE8 B 148 >ILE^B 126 -2.90 78.46 47.60 -2.80 78.97 48.96 -2.85 78.71 48.28 3 0 10.34 -999 ? C2 PGE C 147 >ARG^B 127 -7.64 72.55 44.16 -9.78 70.52 43.36 -8.71 71.54 43.76 2 0 9.26 -999 ? O4 SO4 A 144 >LEU^B 128 -8.90 79.09 46.50 -7.20 80.14 47.44 -8.05 79.62 46.97 3 0 10.79 -999 ? C5 PG4 C 145 >LYS^B 129 -12.78 77.45 45.34 -17.39 74.89 47.84 -15.09 76.17 46.59 2 0 7.64 -999 ? C2 PEG B 146 >PRO^B 130 -13.56 80.44 42.32 -13.72 80.31 44.53 -13.64 80.37 43.42 3 0 7.78 -999 ? O1 PEG B 146 >LEU.B 131 -16.28 82.49 48.46 -15.80 80.80 49.72 -16.04 81.65 49.09 3 0 7.33 -999 ? CA MLY B 135 >PRO.B 133 -16.40 88.70 46.65 -17.57 87.50 48.17 -16.99 88.10 47.41 3 0 6.91 -999 ? N MLY B 135 >GLY.B 134 -19.59 87.32 51.84 -18.97 86.72 51.66 -19.28 87.02 51.75 1 0 2.46 -999 ? N MLY B 135 >MET?C 1 2.70 77.30 65.76 3.84 76.89 61.92 3.27 77.09 63.84 2 0 8.59 -999 ? O3 GOL C 149 >THR.C 2 4.42 80.53 66.93 6.02 81.13 68.31 5.22 80.83 67.62 2 0 5.13 -999 ? C3 GOL C 149 >GLY.C 3 2.92 82.34 64.00 3.08 82.77 64.68 3.00 82.56 64.34 1 0 -4.72 -999 ? C3 GOL C 149s >HIS.C 4 4.88 85.81 61.42 6.80 85.00 61.18 5.84 85.41 61.30 3 0 -3.73 -999 ? C3 GOL C 149s >ILE.C 5 -0.58 87.30 65.65 -1.16 86.69 66.74 -0.87 87.00 66.19 3 0 7.14 -999 ? C1 GOL C 149 >ASP.C 6 0.53 91.96 65.64 -1.31 91.68 66.68 -0.39 91.82 66.16 2 0 -4.04 -999 ? C8 PE8 C 148s >PRO.C 7 0.88 95.09 62.29 2.19 93.37 62.62 1.54 94.23 62.45 3 0 -4.63 -999 ? C6 PE8 C 148s >THR~C 8 5.90 95.03 63.96 7.62 93.99 63.11 6.76 94.51 63.54 2 0 7.26 -999 ? O4 PE8 C 148 >LYS~C 9 6.41 98.82 64.59 9.45 98.54 68.92 7.93 98.68 66.75 2 0 8.15 -999 ? O4 PE8 C 148 >GLU~C 10 11.17 98.18 63.71 10.29 96.83 65.21 10.73 97.50 64.46 2 0 8.32 -999 ? O4 PE8 C 148 >VAL~C 11 7.41 97.31 59.23 7.35 95.23 58.58 7.38 96.27 58.91 3 0 7.51 -999 ? C4 PGE B 147 >PHE~C 12 2.02 100.03 60.69 -0.43 101.14 60.09 0.80 100.58 60.39 3 0 4.83 -999 ? C3 PE8 C 148 >ALA~C 13 6.52 102.43 59.51 7.80 102.73 60.35 7.16 102.58 59.93 2 0 8.66 -999 ? C2 PE8 C 148 >GLN~C 14 9.82 99.77 56.17 10.76 97.86 56.11 10.29 98.81 56.14 2 0 4.10 -999 ? C4 PGE B 147 >PHE~C 15 1.57 99.86 55.44 -1.02 99.76 54.47 0.27 99.81 54.96 3 0 9.08 -999 ? C12 PE8 C 148 >ARG~C 16 1.87 105.73 59.26 1.00 108.67 58.94 1.43 107.20 59.10 2 0 -2.96 -999 ? O3 SO4 C 143s >ALA~C 17 6.53 105.45 54.27 7.86 104.83 54.53 7.20 105.14 54.40 2 0 7.50 -999 ? C3 PGE B 147 >ASN~C 18 5.53 102.64 50.54 5.25 102.39 48.47 5.39 102.51 49.50 2 0 7.71 -999 ? C3 PGE B 147 >ASP.C 19 2.21 107.45 51.42 3.36 109.08 50.82 2.79 108.27 51.12 2 0 9.43 -999 ? O3 SO4 C 143 >ARG.C 20 2.03 103.13 46.63 -0.64 101.63 46.15 0.69 102.38 46.39 2 0 4.54 -999 ? CB MLZ C 129 >GLU.C 21 -3.17 108.79 44.43 -3.64 110.82 43.98 -3.41 109.81 44.20 2 0 -6.38 -999 ? O2 PEG C 146s >GLY.C 22 -3.53 104.38 44.27 -3.45 104.39 45.13 -3.49 104.38 44.70 1 0 6.89 -999 ? CD MLZ C 129 >PRO.C 23 -6.75 101.58 43.72 -5.20 101.98 45.26 -5.97 101.78 44.49 3 0 7.25 -999 ? CA MLZ C 129 >ILE^C 24 -3.07 99.27 49.17 -2.85 100.13 50.32 -2.96 99.70 49.75 3 0 6.70 -999 ? N MLZ C 129 >HIS^C 25 -5.80 94.82 45.56 -7.26 95.23 44.11 -6.53 95.03 44.83 3 0 5.68 -999 ? C3 PG4 C 145 >MET?C 26 -4.21 93.40 50.96 -2.58 95.97 52.33 -3.39 94.69 51.65 2 0 -5.59 -999 ? CL CL C 144s >LEU^C 27 -2.92 88.96 49.54 -3.10 86.91 48.81 -3.01 87.94 49.17 3 0 9.16 -999 ? CL CL C 144 >ASN^C 28 -6.06 88.35 54.50 -6.05 90.38 55.16 -6.05 89.36 54.83 2 0 3.42 -999 ? CL CL C 144s >LEU^C 29 -2.52 83.62 53.99 -1.90 83.60 51.86 -2.21 83.61 52.93 3 0 11.06 -999 ? CH1 MLY B 135 >VAL^C 30 -5.27 83.40 57.91 -6.48 84.91 58.88 -5.87 84.15 58.39 3 0 7.69 -999 ? CH1 MLY B 135 >ARG^C 31 -2.17 77.49 60.72 0.17 78.08 58.83 -1.00 77.79 59.78 2 0 11.22 -999 ? C3 GOL C 149 >LEU^C 32 -8.67 80.10 62.81 -9.90 81.76 62.17 -9.28 80.93 62.49 3 0 8.96 -999 ? CD MLY B 135 >ARG.C 33 -5.11 80.73 69.28 -2.11 81.22 69.57 -3.61 80.97 69.43 2 0 10.55 -999 ? C1 GOL C 149 >PRO.C 34 -6.96 74.29 67.17 -8.28 76.10 67.16 -7.62 75.19 67.17 3 0 14.04 -999 ? C1 PGE C 147 >ALA.C 36 -9.24 81.26 70.91 -10.47 82.16 70.81 -9.85 81.71 70.86 2 0 7.94 -999 ? O MLZ C 114 >ALA.C 37 -6.51 82.74 73.21 -5.03 82.52 72.86 -5.77 82.63 73.04 2 0 8.47 -999 ? O MLZ C 114 >TYR.C 38 -10.37 86.21 74.10 -12.04 86.61 71.91 -11.20 86.41 73.01 3 0 5.20 -999 ? O MLZ C 114 >PRO.C 39 -6.22 89.34 76.73 -6.54 87.19 77.40 -6.38 88.26 77.07 3 0 7.30 -999 ? O MLZ C 114 >ASP.C 40 -10.62 87.43 80.17 -12.01 86.84 78.68 -11.32 87.13 79.42 2 0 9.64 -999 ? O MLZ C 114 >GLY.C 41 -9.11 82.81 79.35 -9.70 83.25 79.12 -9.41 83.03 79.23 1 0 11.52 -999 ? O MLZ C 114 >ARG.C 42 -13.55 84.90 75.42 -13.77 88.03 75.38 -13.66 86.46 75.40 2 0 7.63 -999 ? O MLZ C 114 >THR.C 44 -14.57 80.11 72.30 -14.71 82.29 72.07 -14.64 81.20 72.18 2 0 9.97 -999 ? O MLZ C 114 >THR~C 45 -13.32 78.78 68.97 -14.95 77.79 67.94 -14.14 78.28 68.45 2 0 13.44 -999 ? CD MLY B 135 >GLY~C 46 -10.91 80.74 66.75 -11.70 80.52 66.65 -11.30 80.63 66.70 1 0 10.04 -999 ? O MLZ C 114 >ALA~C 47 -13.73 80.92 64.16 -14.51 79.74 63.61 -14.12 80.33 63.89 2 0 8.78 -999 ? CD MLY B 135 >GLU~C 48 -17.56 80.63 67.68 -18.20 79.53 69.43 -17.88 80.08 68.56 2 0 14.22 -999 ? O MLZ C 114 >ALA~C 49 -13.48 85.10 67.69 -12.20 84.83 68.50 -12.84 84.97 68.10 2 0 6.49 -999 ? O MLZ C 114 >TYR~C 50 -11.27 85.65 61.91 -10.18 87.09 59.78 -10.72 86.37 60.85 3 0 5.59 -999 ? CE MLY B 135 >ALA~C 51 -16.25 86.28 63.34 -17.35 85.28 63.69 -16.80 85.78 63.51 2 0 7.46 -999 ? CD MLY B 135 >ALA~C 52 -16.51 88.80 66.17 -16.23 88.55 67.66 -16.37 88.68 66.92 2 0 7.88 -999 ? C MLZ C 114 >TYR~C 53 -11.26 90.80 63.43 -9.63 92.35 61.80 -10.44 91.58 62.61 3 0 -4.98 -999 ? C18 PE8 C 148s >GLY~C 54 -15.22 90.72 61.35 -15.47 90.98 62.07 -15.35 90.85 61.71 1 0 6.00 -999 ? CH2 MLY B 135 >ARG~C 55 -21.06 89.68 64.73 -20.37 86.74 65.24 -20.72 88.21 64.98 2 0 9.18 -999 ? O MLY B 135 >ASP~C 56 -16.40 94.43 66.11 -17.63 93.56 67.58 -17.01 93.99 66.84 2 0 9.09 -999 ? N MLZ C 114 >SER~C 57 -14.48 95.85 62.27 -13.19 94.01 61.32 -13.84 94.93 61.80 2 0 4.15 -999 ? C20 PE8 C 148 >GLY~C 58 -16.70 95.68 59.15 -16.57 96.27 59.66 -16.64 95.98 59.41 1 0 5.12 -999 ? O25 PE8 C 148 >PRO~C 59 -19.61 98.03 61.38 -18.12 98.37 59.73 -18.87 98.20 60.55 3 0 7.89 -999 ? O25 PE8 C 148 >VAL~C 60 -15.08 100.84 60.11 -13.84 101.15 61.85 -14.46 100.99 60.98 3 0 8.15 -999 ? C21 PE8 C 148 >SER~C 61 -13.57 99.31 57.04 -12.74 97.63 55.62 -13.15 98.47 56.33 2 0 -3.32 -999 ? C24 PE8 C 148s >GLU~C 62 -19.15 99.69 54.31 -20.63 98.12 54.56 -19.89 98.91 54.43 2 0 6.37 -999 ? O25 PE8 C 148 >ARG~C 63 -17.02 105.73 59.39 -16.53 104.08 61.96 -16.77 104.91 60.67 2 0 -11.70 -999 ? O25 PE8 C 148s >LEU~C 64 -12.15 104.00 55.88 -11.78 105.13 57.73 -11.97 104.56 56.80 3 0 9.53 -999 ? N MLY C 67 >GLY.C 65 -13.50 102.51 51.50 -13.37 102.01 52.12 -13.44 102.26 51.81 1 0 5.43 -999 ? N MLY C 67 >GLY.C 66 -12.43 98.97 52.37 -13.17 99.25 52.09 -12.80 99.11 52.23 1 0 2.42 -999 ? N MLY C 67 >VAL.C 68 -13.34 92.51 49.97 -13.57 90.77 51.18 -13.45 91.64 50.57 3 0 3.30 -999 ? C MLY C 67 >VAL.C 69 -12.73 92.14 46.25 -11.22 93.59 45.81 -11.97 92.86 46.03 3 0 -4.19 -999 ? O MLY C 67s >TRP.C 70 -10.86 85.86 44.09 -8.29 84.42 46.58 -9.58 85.14 45.34 3 0 5.40 -999 ? C5 PG4 C 145 >GLN.C 71 -13.54 84.96 50.60 -14.77 85.74 52.17 -14.16 85.35 51.38 2 0 3.66 -999 ? CB MLY B 135 >GLY.C 72 -11.64 81.75 48.16 -11.60 81.98 48.95 -11.62 81.87 48.56 1 0 8.73 -999 ? CH1 MLY B 135 >GLN.C 73 -13.34 76.53 51.01 -15.17 75.42 50.67 -14.26 75.98 50.84 2 0 8.43 -999 ? O1 PGE C 147 >PHE.C 74 -6.72 76.11 51.93 -4.36 74.60 51.90 -5.54 75.35 51.91 3 0 5.38 -999 ? C2 PGE C 147 >GLU.C 75 -10.84 73.75 47.59 -11.85 73.47 45.72 -11.35 73.61 46.66 2 0 -8.81 -999 ? O1 PGE C 147s >LEU.C 76 -5.07 71.34 47.47 -4.27 69.38 47.24 -4.67 70.36 47.35 3 0 5.41 -999 ? O2 PGE C 147 >MET?C 77 -1.47 73.42 48.94 0.71 75.96 49.76 -0.38 74.69 49.35 2 0 9.71 -999 ? C2 PGE C 147 >LEU.C 78 -1.13 72.41 44.19 -1.22 71.01 42.54 -1.17 71.71 43.36 3 0 6.59 -999 ? C11 PE8 B 148 >ILE.C 79 3.66 74.25 44.53 4.61 74.35 43.39 4.14 74.30 43.96 3 0 -5.55 -999 ? C12 PE8 B 148s >GLY.C 80 4.31 74.26 49.15 4.26 73.42 48.97 4.28 73.84 49.06 1 0 7.77 -999 ? O2 GOL B 149 >PRO.C 81 5.18 74.57 53.33 4.71 72.92 51.89 4.94 73.75 52.61 3 0 7.19 -999 ? C2 GOL B 149 >GLN.C 82 1.33 68.31 52.03 0.02 69.55 50.77 0.68 68.93 51.40 2 0 6.72 -999 ? C3 PGE C 147 >ASP.C 83 3.02 71.86 58.06 4.88 72.49 57.24 3.95 72.18 57.65 2 0 8.65 -999 ? O3 GOL B 149 >GLU.C 84 2.34 77.12 55.01 3.46 78.21 53.60 2.90 77.67 54.30 2 0 10.77 -999 ? O2 GOL B 149 >HIS.C 85 -4.08 74.18 57.17 -4.69 74.12 59.17 -4.39 74.15 58.17 3 0 6.34 -999 ? C1 PGE C 147 >TRP.C 86 -2.64 79.47 53.33 -0.76 80.96 56.37 -1.70 80.21 54.85 3 0 11.30 -999 ? C1 PGE C 147 >ASP.C 87 -9.03 79.00 58.44 -8.21 77.39 59.55 -8.62 78.20 58.99 2 0 8.84 -999 ? O1 PGE C 147 >HIS^C 88 -11.00 83.03 57.18 -12.69 82.43 58.26 -11.84 82.73 57.72 3 0 3.86 -999 ? CD MLY B 135 >VAL^C 89 -8.00 83.59 52.13 -6.58 82.28 51.11 -7.29 82.93 51.62 3 0 7.43 -999 ? CH1 MLY B 135 >PHE^C 90 -9.96 87.99 52.84 -9.24 88.98 55.39 -9.60 88.48 54.11 3 0 3.87 -999 ? CH1 MLY B 135 >ILE^C 91 -7.63 90.34 47.70 -6.75 90.39 46.59 -7.19 90.36 47.15 3 0 5.96 -999 ? C4 PG4 C 145 >ALA^C 92 -9.27 93.54 50.71 -9.15 93.80 52.25 -9.21 93.67 51.48 2 0 3.74 -999 ? CL CL C 144 >GLU^C 93 -9.46 98.26 46.68 -9.97 98.34 44.62 -9.72 98.30 45.65 2 0 -3.82 -999 ? CH2 MLY C 67s >TYR^C 94 -8.07 99.17 52.54 -8.69 97.12 54.34 -8.38 98.15 53.44 3 0 5.01 -999 ? CL CL C 144s >PRO.C 95 -10.11 104.13 49.66 -8.57 102.82 48.75 -9.34 103.48 49.21 3 0 7.43 -999 ? NZ MLY C 67 >SER~C 96 -5.29 104.57 49.79 -6.22 106.17 51.38 -5.75 105.37 50.59 2 0 11.39 -999 ? N MLY C 67 >VAL~C 97 -2.69 103.83 52.38 -0.53 103.64 52.42 -1.61 103.73 52.40 3 0 10.51 -999 ? O3 SO4 C 143 >ALA~C 98 -4.20 106.61 54.48 -4.36 108.09 54.06 -4.28 107.35 54.27 2 0 7.68 -999 ? O3 SO4 C 143 >ALA~C 99 -7.58 104.86 54.49 -8.41 104.39 53.32 -8.00 104.63 53.91 2 0 8.97 -999 ? N MLY C 67 >PHE~C 100 -4.65 99.62 55.88 -4.08 97.24 57.19 -4.37 98.43 56.54 3 0 5.49 -999 ? CL CL C 144 >VAL~C 101 -4.07 103.71 58.59 -2.16 104.76 58.71 -3.12 104.23 58.65 3 0 7.57 -999 ? O1 SO4 C 143 >GLU~C 102 -7.47 107.78 58.43 -6.93 108.85 60.16 -7.20 108.32 59.29 2 0 5.77 -999 ? O1 SO4 C 143 >MET?C 103 -8.98 102.17 60.10 -9.94 98.40 58.22 -9.46 100.29 59.16 2 0 4.53 -999 ? C21 PE8 C 148 >ILE~C 104 -4.71 100.60 61.61 -3.41 99.76 61.75 -4.06 100.18 61.68 3 0 4.50 -999 ? O10 PE8 C 148 >ARG~C 105 -3.93 106.64 63.12 -1.78 108.52 62.12 -2.86 107.58 62.62 2 0 -3.12 -999 ? O1 SO4 C 143s >ASP~C 106 -11.06 103.55 63.77 -13.00 104.00 64.35 -12.03 103.78 64.06 2 0 12.11 -999 ? C21 PE8 C 148 >PRO~C 107 -12.08 105.42 68.36 -10.97 103.54 67.79 -11.52 104.48 68.07 3 0 10.68 -999 ? CE MLZ C 114 >VAL~C 108 -13.79 100.83 67.38 -15.88 100.95 66.81 -14.83 100.89 67.09 3 0 10.09 -999 ? N MLZ C 114 >TYR~C 109 -9.64 98.32 63.33 -8.13 96.27 62.21 -8.88 97.29 62.77 3 0 -5.91 -999 ? C14 PE8 C 148s >ARG~C 110 -6.95 102.53 68.25 -6.50 103.08 71.25 -6.73 102.80 69.75 2 0 -6.90 -999 ? CM MLZ C 114s >GLU~C 111 -12.41 98.44 71.96 -11.17 97.70 73.52 -11.79 98.07 72.74 2 0 3.06 -999 ? NZ MLZ C 114 >ALA~C 112 -12.31 94.71 67.32 -12.91 95.14 66.01 -12.61 94.93 66.67 2 0 5.54 -999 ? N MLZ C 114 >VAL~C 113 -8.75 93.66 66.57 -6.75 94.54 66.21 -7.75 94.10 66.39 3 0 2.88 -999 ? N MLZ C 114 >HIS~C 115 -12.99 90.00 69.08 -14.38 90.57 70.54 -13.69 90.29 69.81 3 0 4.72 -999 ? C MLZ C 114 >ARG~C 116 -6.64 90.12 62.40 -4.04 88.84 61.33 -5.34 89.48 61.86 2 0 4.72 -999 ? C15 PE8 C 148 >GLN~C 117 -4.25 90.95 68.48 -3.88 92.71 69.63 -4.06 91.83 69.05 2 0 4.60 -999 ? CA MLZ C 114 >ALA~C 118 -7.16 85.94 70.06 -8.41 86.17 70.90 -7.78 86.06 70.48 2 0 3.71 -999 ? O MLZ C 114 >ALA~C 119 -8.25 84.08 66.89 -9.22 84.66 65.88 -8.74 84.37 66.39 2 0 6.80 -999 ? O MLZ C 114 >VAL^C 120 -5.18 83.90 64.73 -4.80 85.24 63.07 -4.99 84.57 63.90 3 0 8.92 -999 ? O MLZ C 114 >GLU^C 121 -1.98 78.69 65.48 -2.54 76.71 65.06 -2.26 77.70 65.27 2 0 12.40 -999 ? C3 GOL C 149 >ASP^C 122 0.27 81.12 61.60 2.07 81.54 60.53 1.17 81.33 61.06 2 0 7.22 -999 ? C3 GOL C 149 >SER^C 123 -1.16 84.64 59.13 -1.43 86.65 60.45 -1.29 85.64 59.79 2 0 7.65 -999 ? C15 PE8 C 148 >ARG^C 124 2.87 85.20 55.95 3.74 82.90 57.81 3.31 84.05 56.88 2 0 7.92 -999 ? C3 GOL C 149 >LEU^C 125 -1.29 91.04 56.29 -2.92 92.47 56.21 -2.11 91.76 56.25 3 0 5.17 -999 ? C15 PE8 C 148 >ILE^C 126 1.01 89.83 50.92 1.73 88.77 50.31 1.37 89.30 50.61 3 0 9.06 -999 ? N MLZ C 129 >ARG^C 127 1.53 98.09 50.88 2.14 101.05 50.40 1.83 99.57 50.64 2 0 7.44 -999 ? N MLZ C 129 >LEU^C 128 -0.28 93.40 46.04 -0.19 91.31 46.60 -0.23 92.35 46.32 3 0 4.21 -999 ? N MLZ C 129 >PRO^C 130 -4.50 97.18 42.99 -2.63 96.25 42.22 -3.56 96.72 42.61 3 0 2.64 -999 ? C MLZ C 129 >LEU.C 131 -0.64 94.47 37.78 1.39 94.79 38.51 0.37 94.63 38.15 3 0 4.29 -999 ? O MLZ C 129 >LYS.C 132 -3.83 95.01 34.81 -4.64 100.66 32.21 -4.23 97.84 33.51 2 0 10.46 -999 ? CE MLZ C 129 >PRO.C 133 -6.21 91.33 35.00 -4.03 91.86 34.56 -5.12 91.60 34.78 3 0 6.72 -999 ? N MLY C 135 >GLY.C 134 -1.36 91.26 31.44 -1.10 91.64 32.26 -1.23 91.45 31.85 1 0 2.48 -999 ? N MLY C 135 >THR.D 2 -19.31 85.21 3.09 -18.35 85.33 1.06 -18.83 85.27 2.07 2 0 -5.15 -999 ? C3 GOL D 147s >GLY.D 3 -21.40 82.14 3.97 -21.80 82.75 3.64 -21.60 82.44 3.80 1 0 4.87 -999 ? C3 GOL D 147 >HIS.D 4 -23.57 78.63 1.94 -22.01 77.96 0.72 -22.79 78.29 1.33 3 0 4.07 -999 ? C3 GOL D 147 >ILE.D 5 -27.59 83.95 4.24 -27.35 85.25 4.70 -27.47 84.60 4.47 3 0 7.47 -999 ? C1 GOL D 147 >ASP.D 6 -31.03 82.87 1.04 -31.83 84.41 2.29 -31.43 83.64 1.67 2 0 -3.77 -999 ? C8 2PE D 146s >PRO.D 7 -33.61 79.01 0.51 -31.47 79.31 0.12 -32.54 79.16 0.31 3 0 -4.52 -999 ? O4 2PE D 146s >THR~D 8 -31.07 79.17 -4.14 -29.35 78.07 -4.82 -30.21 78.62 -4.48 2 0 7.10 -999 ? C5 2PE D 146 >LYS~D 9 -34.17 79.01 -6.33 -32.19 82.24 -10.69 -33.18 80.63 -8.51 2 0 7.95 -999 ? C5 2PE D 146 >GLU~D 10 -31.21 76.98 -9.53 -30.22 76.65 -11.38 -30.72 76.82 -10.45 2 0 10.92 -999 ? C5 2PE D 146 >VAL~D 11 -32.35 73.93 -4.89 -30.58 73.70 -3.60 -31.46 73.81 -4.25 3 0 8.07 -999 ? C3 PGE A 147 >PHE~D 12 -37.40 76.40 -2.23 -39.62 76.38 -0.57 -38.51 76.39 -1.40 3 0 4.72 -999 ? C2 2PE D 146 >ALA~D 13 -37.24 73.61 -6.62 -36.93 73.99 -8.06 -37.08 73.80 -7.34 2 0 8.26 -999 ? C3 2PE D 146 >GLN~D 14 -33.25 70.00 -6.94 -31.12 69.90 -6.76 -32.18 69.95 -6.85 2 0 4.36 -999 ? C3 PGE A 147 >PHE~D 15 -37.50 71.61 -0.03 -38.77 71.49 2.45 -38.13 71.55 1.21 3 0 8.99 -999 ? C14 2PE D 146 >ARG~D 16 -42.18 74.28 -4.52 -45.10 73.30 -4.28 -43.64 73.79 -4.40 2 0 -9.70 -999 ? O1 2PE D 146s >ALA~D 17 -39.79 68.17 -6.28 -38.60 68.14 -7.20 -39.20 68.15 -6.74 2 0 7.68 -999 ? C2 PGE A 147 >ASN~D 18 -37.88 65.32 -2.95 -37.84 63.53 -1.86 -37.86 64.43 -2.40 2 0 7.72 -999 ? O4 PGE A 147 >ASP.D 19 -43.72 66.33 -2.80 -44.54 65.10 -4.29 -44.13 65.71 -3.54 2 0 -13.24 -999 ? C2 PGE A 147s >ARG.D 20 -40.03 62.67 1.01 -40.08 63.13 4.08 -40.06 62.90 2.55 2 0 10.31 -999 ? C3 PEG D 145 >GLU.D 21 -47.50 61.07 3.30 -49.50 60.44 2.88 -48.50 60.76 3.09 2 0 -13.48 -999 ? O4 PEG D 145s >GLY.D 22 -43.93 61.79 5.73 -43.90 62.56 5.37 -43.92 62.18 5.55 1 0 9.04 -999 ? C3 PEG D 145 >PRO.D 23 -43.12 62.67 9.85 -42.68 63.59 7.87 -42.90 63.13 8.86 3 0 7.62 -999 ? C3 PEG D 145 >ILE^D 24 -39.28 67.04 6.13 -39.92 67.91 5.17 -39.60 67.48 5.65 3 0 9.02 -999 ? CL CL D 143 >HIS^D 25 -36.75 65.22 11.65 -37.83 64.18 13.11 -37.29 64.70 12.38 3 0 5.64 -999 ? C8 PG4 D 144 >MET?D 26 -34.73 70.12 9.23 -36.17 70.45 6.29 -35.45 70.28 7.76 2 0 -5.61 -999 ? CL CL D 143s >LEU^D 27 -30.26 69.11 10.73 -28.55 68.76 12.04 -29.41 68.93 11.39 3 0 9.26 -999 ? CL CL D 143 >ASN^D 28 -31.24 74.87 11.89 -33.01 75.13 10.75 -32.13 75.00 11.32 2 0 3.51 -999 ? CL CL D 143s >LEU^D 29 -25.48 74.16 11.37 -25.10 72.01 11.66 -25.29 73.08 11.52 3 0 11.09 -999 ? CH1 MLY A 135 >VAL^D 30 -26.56 78.72 12.45 -28.51 79.69 12.51 -27.54 79.20 12.48 3 0 7.69 -999 ? CH1 MLY A 135 >ARG^D 31 -19.64 81.34 12.02 -19.24 78.87 10.07 -19.44 80.10 11.04 2 0 10.57 -999 ? OH7 1PE B 150 >LEU^D 32 -25.57 84.78 15.16 -27.60 84.30 15.68 -26.59 84.54 15.42 3 0 9.39 -999 ? CH1 MLY A 135 >ARG.D 33 -24.75 89.49 9.81 -23.48 88.88 7.05 -24.11 89.18 8.43 2 0 10.45 -999 ? C1 GOL D 147 >PRO.D 34 -19.62 89.31 15.09 -21.85 89.48 15.15 -20.73 89.39 15.12 3 0 12.13 -999 ? OH7 1PE B 150 >ALA.D 36 -26.77 92.45 12.28 -28.15 92.58 12.90 -27.46 92.52 12.59 2 0 15.48 -999 ? CE MLY A 135 >ALA.D 37 -26.64 93.53 8.61 -25.72 92.76 7.63 -26.18 93.15 8.12 2 0 13.79 -999 ? O1 GOL D 147 >TYR.D 38 -31.57 94.95 9.95 -32.83 93.25 11.77 -32.20 94.10 10.86 3 0 14.74 -999 ? C9 2PE D 146 >PRO.D 39 -32.04 95.50 4.15 -30.57 96.77 5.28 -31.31 96.13 4.71 3 0 13.73 -999 ? C8 2PE D 146 >ASP.D 40 -32.95 100.50 7.54 -33.10 99.69 9.54 -33.03 100.09 8.54 2 0 18.38 -999 ? C9 2PE D 146 >GLY.D 41 -28.49 100.88 8.90 -29.16 100.70 9.26 -28.82 100.79 9.08 1 0 20.31 -999 ? C8 2PE D 146 >ARG.D 42 -32.78 97.24 12.74 -35.35 96.85 11.13 -34.07 97.04 11.94 2 0 16.60 -999 ? C9 2PE D 146 >GLU.D 43 -25.19 99.19 16.02 -23.48 99.27 14.73 -24.33 99.23 15.38 2 0 21.91 -999 ? OH7 1PE B 150 >THR.D 44 -28.30 95.53 16.66 -30.17 94.47 16.62 -29.23 95.00 16.64 2 0 15.16 -999 ? CG MLY A 135 >THR~D 45 -26.69 92.19 17.49 -26.72 91.85 19.63 -26.71 92.02 18.56 2 0 13.42 -999 ? CG MLY A 135 >GLY~D 46 -27.16 89.12 15.33 -27.37 89.29 16.11 -27.27 89.20 15.72 1 0 12.21 -999 ? CD MLY A 135 >ALA~D 47 -28.68 87.42 18.40 -28.00 87.29 19.73 -28.34 87.35 19.06 2 0 9.03 -999 ? CG MLY A 135 >GLU~D 48 -30.39 91.81 20.65 -29.75 93.83 21.10 -30.07 92.82 20.87 2 0 13.85 -999 ? CG MLY A 135 >ALA~D 49 -32.13 89.91 15.13 -31.19 90.29 13.98 -31.66 90.10 14.55 2 0 12.11 -999 ? CE MLY A 135 >TYR~D 50 -31.54 83.73 14.98 -32.20 81.17 14.09 -31.87 82.45 14.54 3 0 5.61 -999 ? CH1 MLY A 135 >ALA~D 51 -34.62 86.43 18.27 -34.28 87.19 19.52 -34.45 86.81 18.90 2 0 6.92 -999 ? CG MLY A 135 >ALA~D 52 -36.92 88.76 16.36 -36.55 90.11 15.77 -36.74 89.44 16.06 2 0 11.20 -999 ? CE MLY A 135 >TYR~D 53 -36.08 84.35 12.01 -36.58 82.07 10.49 -36.33 83.21 11.25 3 0 -4.60 -999 ? C21 2PE D 146s >GLY~D 54 -38.01 83.52 15.98 -38.33 84.28 15.84 -38.17 83.90 15.91 1 0 5.81 -999 ? C23 2PE D 146 >ARG~D 55 -39.98 89.02 19.79 -37.17 89.06 21.03 -38.57 89.04 20.41 2 0 9.16 -999 ? CG MLY A 135 >ASP~D 56 -41.85 87.81 13.66 -41.61 89.58 14.80 -41.73 88.69 14.23 2 0 11.46 -999 ? C21 2PE D 146 >SER~D 57 -42.08 83.25 12.68 -39.78 82.38 12.84 -40.93 82.82 12.76 2 0 3.84 -999 ? C21 2PE D 146 >GLY~D 58 -43.01 81.01 15.62 -43.47 81.37 15.05 -43.24 81.19 15.34 1 0 4.33 -999 ? O28 2PE D 146 >PRO~D 59 -46.49 83.49 16.21 -46.05 81.53 15.29 -46.27 82.51 15.75 3 0 6.81 -999 ? O28 2PE D 146 >VAL~D 60 -46.69 80.64 11.49 -46.27 81.87 9.75 -46.48 81.26 10.62 3 0 8.01 -999 ? O22 2PE D 146 >SER~D 61 -44.62 77.53 12.06 -42.61 76.31 12.46 -43.61 76.92 12.26 2 0 -3.17 -999 ? O25 2PE D 146s >GLU~D 62 -47.63 76.48 17.40 -47.06 77.48 19.25 -47.34 76.98 18.33 2 0 -5.13 -999 ? O28 2PE D 146s >ARG~D 63 -51.80 79.77 10.92 -50.17 82.42 10.63 -50.99 81.09 10.78 2 0 -11.23 -999 ? O28 2PE D 146s >LEU~D 64 -47.94 75.35 8.95 -48.64 76.82 7.45 -48.29 76.08 8.20 3 0 9.61 -999 ? N MLY D 67 >GLY.D 65 -47.31 71.82 12.27 -46.82 72.43 12.21 -47.06 72.12 12.24 1 0 5.41 -999 ? N MLY D 67 >GLY.D 66 -43.71 72.89 12.82 -44.34 72.79 13.37 -44.02 72.84 13.10 1 0 -2.41 -999 ? N MLY D 67s >VAL.D 68 -38.55 72.00 17.42 -37.04 73.46 18.01 -37.80 72.73 17.72 3 0 3.36 -999 ? C MLY D 67 >VAL.D 69 -37.96 68.36 18.30 -38.44 67.26 16.49 -38.20 67.81 17.40 3 0 -4.14 -999 ? O MLY D 67s >TRP.D 70 -31.56 66.84 20.50 -28.97 68.61 18.25 -30.27 67.72 19.38 3 0 5.78 -999 ? C4 PG4 D 144 >GLN.D 71 -32.07 73.89 20.70 -33.31 75.61 20.99 -32.69 74.75 20.85 2 0 3.86 -999 ? NZ MLY A 135 >GLY.D 72 -28.40 71.61 21.66 -28.57 72.28 21.25 -28.49 71.94 21.46 1 0 3.28 -999 ? O MLZ A 129 >GLN.D 73 -24.70 75.63 24.63 -24.59 75.97 26.79 -24.65 75.80 25.71 2 0 4.19 -999 ? NZ MLZ A 129 >PHE.D 74 -21.01 74.63 19.09 -18.57 74.18 17.80 -19.79 74.40 18.44 3 0 5.40 -999 ? OH6 1PE B 150 >GLU.D 75 -21.02 72.19 24.99 -21.34 70.79 26.58 -21.18 71.49 25.79 2 0 -3.59 -999 ? CB MLZ A 129s >LEU.D 76 -16.08 70.70 21.46 -13.94 70.67 21.80 -15.01 70.68 21.63 3 0 5.42 -999 ? C25 1PE B 150 >MET?D 77 -16.01 70.77 17.03 -17.11 70.48 13.83 -16.56 70.63 15.43 2 0 10.19 -999 ? OH6 1PE B 150 >LEU.D 78 -14.99 66.37 18.84 -13.83 65.06 20.07 -14.41 65.71 19.45 3 0 6.76 -999 ? C14 2PE A 148 >ILE.D 79 -14.20 64.95 13.90 -13.86 63.61 13.51 -14.03 64.28 13.70 3 0 5.90 -999 ? C15 2PE A 148 >GLY.D 80 -13.78 69.07 11.78 -13.14 69.11 12.34 -13.46 69.09 12.06 1 0 7.47 -999 ? C2 GOL A 150 >PRO.D 81 -13.79 72.81 9.62 -12.51 71.86 11.23 -13.15 72.33 10.42 3 0 7.04 -999 ? C2 GOL A 150 >GLN.D 82 -10.30 73.84 16.04 -11.87 72.70 17.06 -11.08 73.27 16.55 2 0 6.38 -999 ? C25 1PE B 150 >ASP.D 83 -12.54 78.43 10.94 -12.46 77.06 9.29 -12.50 77.75 10.11 2 0 8.76 -999 ? O1 GOL A 150 >GLU.D 84 -17.40 74.78 10.23 -17.69 72.96 9.24 -17.55 73.87 9.74 2 0 10.79 -999 ? C1 GOL A 150 >HIS.D 85 -18.08 79.12 16.04 -18.14 81.21 15.79 -18.11 80.17 15.92 3 0 4.73 -999 ? OH7 1PE B 150 >TRP.D 86 -21.83 74.25 13.71 -22.24 76.29 10.42 -22.03 75.27 12.06 3 0 10.59 -999 ? OH7 1PE B 150 >ASP.D 87 -24.70 80.89 17.41 -22.90 81.94 17.31 -23.80 81.42 17.36 2 0 7.26 -999 ? C16 1PE B 150 >HIS^D 88 -29.18 79.71 17.63 -29.43 81.25 19.03 -29.31 80.48 18.33 3 0 4.38 -999 ? CH1 MLY A 135 >VAL^D 89 -28.14 73.97 16.47 -26.28 72.79 16.34 -27.21 73.38 16.40 3 0 7.52 -999 ? CH1 MLY A 135 >PHE^D 90 -32.92 74.43 15.81 -33.53 76.42 13.90 -33.22 75.42 14.86 3 0 4.00 -999 ? CH1 MLY A 135 >ILE^D 91 -33.77 68.52 14.58 -33.37 67.21 14.16 -33.57 67.86 14.37 3 0 6.03 -999 ? C5 PG4 D 144 >ALA^D 92 -37.38 71.28 13.39 -37.58 72.62 12.67 -37.48 71.95 13.03 2 0 3.79 -999 ? CL CL D 143 >GLU^D 93 -41.50 66.77 12.62 -41.92 65.02 13.75 -41.71 65.89 13.18 2 0 -3.68 -999 ? CE MLY D 67s >TYR^D 94 -41.68 71.74 9.13 -40.22 73.97 9.96 -40.95 72.86 9.54 3 0 -4.97 -999 ? CL CL D 143s >PRO.D 95 -46.96 68.69 9.47 -45.03 67.63 9.07 -46.00 68.16 9.27 3 0 7.26 -999 ? CE MLY D 67 >SER~D 96 -44.97 67.48 5.17 -46.83 69.00 4.60 -45.90 68.24 4.89 2 0 11.44 -999 ? N MLY D 67 >VAL~D 97 -42.96 69.31 2.56 -41.72 68.82 0.85 -42.34 69.07 1.71 3 0 11.58 -999 ? CL CL D 143 >ALA~D 98 -46.16 71.18 1.80 -47.49 70.56 1.40 -46.83 70.87 1.60 2 0 13.95 -999 ? O1 2PE D 146 >ALA~D 99 -46.31 72.48 5.36 -46.32 71.68 6.65 -46.32 72.08 6.00 2 0 8.96 -999 ? N MLY D 67 >PHE~D 100 -40.31 73.86 4.98 -37.99 75.35 5.35 -39.15 74.60 5.16 3 0 5.42 -999 ? CL CL D 143 >VAL~D 101 -43.60 75.52 1.72 -43.54 74.79 -0.36 -43.57 75.16 0.68 3 0 8.08 -999 ? O1 2PE D 146 >GLU~D 102 -48.79 75.67 2.61 -49.51 76.91 1.13 -49.15 76.29 1.87 2 0 11.83 -999 ? O1 2PE D 146 >MET?D 103 -44.67 78.56 5.93 -41.96 77.76 9.17 -43.32 78.16 7.55 2 0 4.49 -999 ? O22 2PE D 146 >ILE~D 104 -40.79 79.54 3.08 -40.49 79.24 2.33 -40.64 79.39 2.71 3 0 4.75 -999 ? C12 2PE D 146 >ARG~D 105 -46.14 79.22 -1.30 -46.45 77.32 -3.67 -46.29 78.27 -2.48 2 0 -8.15 -999 ? O1 2PE D 146s >ASP~D 106 -46.82 82.57 5.87 -48.37 83.43 7.00 -47.60 83.00 6.44 2 0 11.82 -999 ? O22 2PE D 146 >PRO~D 107 -49.17 86.76 4.28 -46.97 86.24 4.26 -48.07 86.50 4.27 3 0 12.64 -999 ? C11 2PE D 146 >VAL~D 108 -46.02 87.14 8.02 -47.19 87.14 9.87 -46.60 87.14 8.94 3 0 11.94 -999 ? O22 2PE D 146 >TYR~D 109 -41.76 82.56 7.21 -39.24 81.41 7.29 -40.50 81.99 7.25 3 0 -5.82 -999 ? O16 2PE D 146s >ARG~D 110 -43.46 85.72 1.13 -42.23 87.94 -0.73 -42.85 86.83 0.20 2 0 8.08 -999 ? C9 2PE D 146 >GLU~D 111 -43.22 91.45 6.64 -41.92 92.74 5.57 -42.57 92.10 6.11 2 0 11.88 -999 ? C9 2PE D 146 >ALA~D 112 -39.97 87.72 9.79 -40.62 86.60 10.56 -40.30 87.16 10.18 2 0 8.09 -999 ? C21 2PE D 146 >VAL~D 113 -37.26 86.14 7.64 -37.00 84.99 5.73 -37.13 85.56 6.69 3 0 5.49 -999 ? C11 2PE D 146 >LYS~D 114 -35.88 89.56 6.78 -39.69 93.33 3.49 -37.78 91.44 5.14 2 0 10.81 -999 ? C9 2PE D 146 >HIS~D 115 -36.28 90.32 11.92 -37.49 91.98 12.35 -36.88 91.15 12.13 3 0 12.18 -999 ? C21 2PE D 146 >ARG~D 116 -33.13 82.22 8.73 -30.63 80.83 7.52 -31.88 81.52 8.12 2 0 4.73 -999 ? C15 2PE D 146 >GLN~D 117 -32.82 87.00 4.66 -34.04 87.67 3.01 -33.43 87.34 3.83 2 0 4.87 -999 ? C9 2PE D 146 >ALA~D 118 -29.78 90.27 8.72 -30.62 91.39 9.36 -30.20 90.83 9.04 2 0 12.42 -999 ? C9 2PE D 146 >ALA~D 119 -28.73 87.90 11.52 -29.74 87.21 12.41 -29.23 87.55 11.96 2 0 10.88 -999 ? C18 2PE D 146 >VAL^D 120 -27.00 85.00 9.86 -27.97 83.10 9.51 -27.48 84.05 9.68 3 0 9.38 -999 ? C15 2PE D 146 >GLU^D 121 -20.91 85.61 9.48 -19.44 85.70 10.98 -20.17 85.65 10.23 2 0 11.70 -999 ? OH7 1PE B 150 >ASP^D 122 -21.82 80.90 7.85 -21.38 79.32 6.51 -21.60 80.11 7.18 2 0 7.49 -999 ? C3 GOL D 147 >SER^D 123 -25.59 78.45 8.19 -27.49 79.37 6.96 -26.54 78.91 7.57 2 0 7.59 -999 ? C15 2PE D 146 >ARG^D 124 -24.04 74.20 5.58 -21.67 76.16 5.44 -22.85 75.18 5.51 2 0 7.97 -999 ? C3 GOL D 147 >LEU^D 125 -31.23 74.71 6.11 -33.26 74.87 6.83 -32.25 74.79 6.47 3 0 4.59 -999 ? C17 2PE D 146 >ILE^D 126 -29.07 69.18 6.74 -27.75 68.56 6.78 -28.41 68.87 6.76 3 0 10.40 -999 ? CL CL D 143 >ARG^D 127 -35.94 67.72 2.28 -38.25 66.55 0.66 -37.09 67.13 1.47 2 0 9.31 -999 ? O3 PGE A 147 >LEU^D 128 -32.80 64.37 7.69 -30.85 65.12 8.36 -31.83 64.75 8.02 3 0 10.74 -999 ? O4 PGE A 147 >LYS^D 129 -36.12 61.83 6.50 -39.41 57.83 4.09 -37.76 59.83 5.29 2 0 7.63 -999 ? C4 PEG D 145 >PRO^D 130 -38.19 62.07 10.32 -36.49 60.96 9.47 -37.34 61.51 9.90 3 0 5.81 -999 ? O2 PEG D 145 >LEU.D 131 -33.91 56.54 10.20 -33.18 56.51 8.16 -33.55 56.53 9.18 3 0 4.78 -999 ? O MLY D 135 >LYS.D 132 -35.99 54.44 13.45 -42.83 52.94 13.30 -39.41 53.69 13.37 2 0 -3.69 -999 ? O4 PEG D 145s >PRO.D 133 -33.80 56.06 16.85 -33.30 54.72 15.07 -33.55 55.39 15.96 3 0 -4.84 -999 ? C1 PEG D 145s >GLY.D 134 -31.46 51.06 14.18 -31.60 51.74 13.54 -31.53 51.40 13.86 1 0 2.47 -999 ? N MLY D 135