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 mMETA 1 -11.52 63.08 -0.83 -11.96 62.21 -1.07 -10.16 64.38 0.91 -10.40 63.50 1.78 -10.88 64.37 -0.48 -11.93 65.50 -0.55 2 0 8.51-999 ?-999 ?-999 ? C1 GOL A 150 mTHR.A 2 -9.29 65.39 1.08 -9.08 65.87 0.23 -9.79 66.37 3.31 -9.86 67.59 3.53 -8.70 65.75 2.39 -7.45 66.69 2.24 2 0 -5.03-999 ?-999 ?-999 ? C1 GOL A 150s mGLY.A 3 -10.67 65.50 3.79 -10.60 64.57 3.43 -11.09 65.65 6.13 -9.95 65.26 6.30 -11.64 65.89 4.76-999.99-999.99-999.99 1 0 -5.02-999 ?-999 ?-999 ? C3 GOL A 150s mHIS.A 4 -11.93 65.88 7.11 -12.83 66.20 6.81 -12.10 64.37 8.90 -13.28 64.10 8.78 -11.58 65.70 8.48 -12.20 66.81 9.31 3 0 -4.46-999 ?-999 ?-999 ? C3 GOL A 150s mILE.A 5 -11.22 63.53 9.40 -10.31 63.93 9.52 -11.39 61.92 11.21 -12.23 61.30 11.83 -11.56 62.17 9.73 -10.65 61.23 8.95 3 0 7.00-999 ?-999 ?-999 ? C3 GOL A 150 mASP.A 6 -10.30 62.40 11.78 -9.71 62.92 11.16 -9.88 63.47 13.96 -9.68 64.51 13.40 -9.99 62.17 13.18 -8.66 61.41 13.34 2 0 -5.08-999 ?-999 ?-999 ? C9 2PE A 148s mPRO.A 7 -10.03 63.39 15.26 -10.30 62.49 15.61 -8.32 64.77 16.30 -7.58 63.79 16.28 -9.82 64.55 16.10 -10.48 64.15 17.39 3 0 -5.22-999 ?-999 ?-999 ? O7 2PE A 148s mTHR~A 8 -7.89 66.02 16.45 -8.59 66.72 16.35 -6.27 66.15 18.26 -7.21 66.22 19.08 -6.50 66.30 16.74 -6.05 67.71 16.30 2 0 5.34-999 ?-999 ?-999 ? C5 2PE A 148 mLYS~A 9 -5.01 65.96 18.66 -4.32 65.97 17.94 -5.13 66.96 20.96 -5.57 66.81 22.09 -4.77 65.74 20.08 -3.34 65.21 20.35 2 0 4.47-999 ?-999 ?-999 ? C5 2PE A 148 mGLU~A 10 -4.96 68.15 20.41 -4.68 68.11 19.45 -6.66 69.60 21.41 -7.07 70.07 22.49 -5.17 69.39 21.13 -4.63 70.58 20.33 2 0 7.97-999 ?-999 ?-999 ? C5 2PE A 148 mVAL~A 11 -7.49 69.27 20.41 -7.02 68.90 19.61 -9.54 68.36 21.42 -10.42 68.65 22.20 -8.93 69.43 20.51 -9.55 69.43 19.11 3 0 7.95-999 ?-999 ?-999 ? C14 1PE B 150 mPHE~A 12 -9.03 67.15 21.35 -8.37 67.00 20.62 -9.14 66.51 23.76 -9.90 66.18 24.68 -9.45 66.14 22.30 -8.84 64.78 21.96 3 0 5.89-999 ?-999 ?-999 ? C5 2PE A 148 mALA~A 13 -8.05 67.22 23.96 -7.49 67.39 23.15 -8.81 68.69 25.76 -9.28 68.62 26.88 -7.72 67.72 25.29 -6.32 68.40 25.30 2 0 8.08-999 ?-999 ?-999 ? C3 2PE A 148 mGLN~A 14 -9.21 69.59 24.88 -8.73 69.57 24.01 -11.58 69.80 25.53 -12.34 70.27 26.38 -10.26 70.52 25.18 -10.48 71.43 23.99 2 0 5.62-999 ?-999 ?-999 ? C14 1PE B 150 mPHE~A 15 -11.85 68.68 24.85 -11.15 68.43 24.18 -13.03 67.35 26.49 -14.01 67.50 27.21 -13.04 67.89 25.08 -13.07 66.75 24.07 3 0 7.55-999 ?-999 ?-999 ? C14 1PE B 150 mARG~A 16 -11.92 66.74 26.88 -11.22 66.66 26.18 -11.75 67.37 29.26 -12.21 67.19 30.40 -11.75 66.25 28.23 -10.43 65.52 28.34 2 0 -8.35-999 ?-999 ?-999 ? O4 SO4 A 143s mALA~A 17 -11.20 68.52 28.88 -10.87 68.53 27.94 -12.52 70.08 30.28 -12.74 70.40 31.45 -11.11 69.66 29.83 -10.38 70.82 29.22 2 0 7.86-999 ?-999 ?-999 ? C24 1PE B 150 mASN~A 18 -13.48 70.06 29.35 -13.19 69.77 28.44 -15.63 69.24 30.10 -16.39 68.64 29.34 -14.81 70.44 29.64 -15.51 71.08 28.46 2 0 7.33-999 ?-999 ?-999 ? C24 1PE B 150 mASP.A 19 -15.49 68.91 31.37 -14.98 69.56 31.93 -17.30 67.93 32.72 -17.59 67.20 33.63 -16.06 67.68 31.88 -15.01 66.98 32.71 2 0 -4.56-999 ?-999 ?-999 ? O1 SO4 A 144s mARG.A 20 -18.06 68.97 32.40 -17.74 69.49 31.61 -20.17 68.05 33.23 -20.33 67.35 32.26 -19.26 69.27 33.19 -19.99 70.52 32.66 2 0 5.42-999 ?-999 ?-999 ? O2 SO4 A 144 mGLU.A 21 -20.79 67.84 34.37 -20.54 68.47 35.11 -23.00 66.99 33.59 -23.52 68.15 33.43 -21.76 66.76 34.51 -22.21 66.64 35.96 2 0 -5.22-999 ?-999 ?-999 ? O2 PEG A 146s mGLY.A 22 -23.43 65.87 33.01 -22.84 65.07 33.14 -24.41 65.19 30.92 -23.29 65.09 30.49 -24.67 65.84 32.25-999.99-999.99-999.99 1 0 4.28-999 ?-999 ?-999 ? C3 PEG A 146 mPRO.A 23 -25.44 64.68 30.28 -26.34 64.80 30.71 -24.59 64.91 27.98 -24.66 66.15 28.11 -25.18 64.00 29.02 -26.58 63.55 28.55 3 0 6.90-999 ?-999 ?-999 ? CA MLZ A 129 mILE^A 24 -24.01 64.27 26.98 -24.00 63.28 27.08 -24.14 64.33 24.65 -24.41 63.13 24.61 -23.45 64.95 25.85 -21.90 64.80 25.75 3 0 5.33-999 ?-999 ?-999 ? CA MLZ A 129 mHIS^A 25 -24.49 65.18 23.70 -24.36 66.15 23.93 -23.94 65.03 21.42 -23.38 66.11 21.33 -25.00 64.76 22.44 -26.28 65.49 22.14 3 0 5.80-999 ?-999 ?-999 ? N MLZ A 129 mMETA 26 -23.66 64.00 20.65 -24.23 63.19 20.83 -23.34 63.92 18.27 -23.83 62.86 17.87 -22.65 64.00 19.64 -21.75 62.79 19.86 2 0 -5.03-999 ?-999 ?-999 ? CL CL A 145s mLEU^A 27 -23.38 65.05 17.58 -22.99 65.83 18.07 -22.87 64.70 15.22 -21.83 65.35 15.12 -23.93 65.11 16.22 -24.47 66.49 15.92 3 0 6.93-999 ?-999 ?-999 ? CL CL A 145 mASN^A 28 -23.11 63.60 14.53 -24.00 63.18 14.76 -22.69 63.37 12.10 -23.84 63.03 11.74 -22.19 63.05 13.53 -22.13 61.51 13.69 2 0 6.35-999 ?-999 ?-999 ? CL CL A 145s mLEU^A 29 -21.86 64.01 11.28 -21.06 64.40 11.72 -21.03 63.33 9.13 -19.88 63.69 9.25 -22.15 64.12 9.85 -22.17 65.57 9.39 3 0 9.15-999 ?-999 ?-999 ? CH2 MLY D 135 mVAL^A 30 -21.37 62.27 8.39 -22.35 62.13 8.27 -20.50 61.21 6.30 -21.56 60.74 5.82 -20.36 61.41 7.82 -20.38 60.01 8.46 3 0 8.29-999 ?-999 ?-999 ? CH2 MLY D 135 mARG^A 31 -19.44 61.54 5.56 -18.69 61.94 6.08 -18.43 60.20 3.89 -17.28 60.26 4.33 -19.40 61.35 4.13 -18.95 62.62 3.40 2 0 10.85-999 ?-999 ?-999 ? CH2 MLY D 135 mLEU^A 32 -18.90 59.15 3.23 -19.83 59.27 2.87 -17.35 57.92 1.73 -17.81 58.44 0.71 -18.12 57.95 3.07 -19.04 56.74 3.15 3 0 11.07-999 ?-999 ?-999 ? CH2 MLY D 135 mARG.A 33 -16.17 57.30 1.73 -15.83 57.03 2.63 -16.21 56.04 -0.34 -16.79 55.13 0.22 -15.47 57.06 0.47 -14.09 56.47 0.70 2 0 14.59-999 ?-999 ?-999 ? CH2 MLY D 135 mPRO.A 34 -16.19 56.19 -1.65 -15.87 57.08 -1.98 -15.80 53.84 -2.23 -16.36 52.77 -1.92 -16.62 55.10 -2.52 -16.32 55.63 -3.92 3 0 14.46-999 ?-999 ?-999 ? C6 PGE A 147 mARG.A 35 -14.47 53.99 -2.31 -14.17 54.90 -2.58 -12.83 53.15 -0.68 -12.18 54.18 -0.51 -13.56 52.89 -2.02 -12.60 52.60 -3.22 2 0 17.34-999 ?-999 ?-999 ? CD MLY D 135 mALA.A 36 -12.95 52.21 0.24 -13.55 51.46 -0.04 -10.77 52.28 1.41 -10.19 51.49 0.67 -12.29 52.26 1.54 -12.72 51.09 2.41 2 0 16.08-999 ?-999 ?-999 ? CD MLY D 135 mALA.A 37 -10.15 53.20 2.14 -10.77 53.75 2.70 -8.04 52.72 3.32 -7.66 53.38 4.27 -8.69 53.40 2.12 -8.36 54.91 2.11 2 0 15.03-999 ?-999 ?-999 ? C3 GOL A 150 mTYR.A 38 -7.94 51.40 3.29 -8.43 50.96 2.54 -5.64 50.60 3.91 -5.31 50.57 2.72 -7.14 50.69 4.31 -7.60 49.25 4.47 3 0 14.88-999 ?-999 ?-999 ? C9 2PE A 148 mPRO.A 39 -4.74 50.49 4.91 -5.14 50.70 5.80 -3.08 48.86 3.86 -2.21 48.86 2.98 -3.31 50.11 4.72 -2.85 49.85 6.16 3 0 15.60-999 ?-999 ?-999 ? C9 2PE A 148 mASP.A 40 -3.86 47.81 4.13 -4.38 47.94 4.97 -4.03 46.83 1.82 -3.46 46.10 1.05 -3.95 46.58 3.30 -5.23 45.83 3.63 2 0 18.67-999 ?-999 ?-999 ? C9 2PE A 148 mGLY.A 41 -4.83 47.82 1.41 -5.13 48.42 2.15 -6.48 47.23 -0.36 -7.00 47.36 -1.47 -5.21 48.00 0.00-999.99-999.99-999.99 1 0 20.14-999 ?-999 ?-999 ? C9 2PE A 148 mARG.A 42 -6.99 46.44 0.59 -6.50 46.48 1.46 -9.31 46.39 -0.22 -9.52 47.55 0.16 -8.15 45.59 0.36 -8.58 44.92 1.66 2 0 20.93-999 ?-999 ?-999 ? C11 2PE A 148 mGLU.A 43 -10.05 45.78 -1.12 -9.76 44.84 -1.32 -12.46 46.13 -0.97 -12.90 44.98 -0.86 -11.17 46.41 -1.76 -11.28 45.92 -3.21 2 0 20.00-999 ?-999 ?-999 ? CD MLY D 135 mTHR.A 44 -13.03 47.18 -0.39 -12.44 47.99 -0.37 -14.94 48.53 -0.04 -14.19 49.47 -0.19 -14.40 47.15 0.15 -14.46 46.85 1.66 2 0 16.27-999 ?-999 ?-999 ? CD MLY D 135 mTHR~A 45 -16.25 48.67 -0.06 -16.78 47.82 -0.01 -16.65 50.74 1.18 -16.45 50.14 2.23 -16.83 50.00 -0.15 -18.31 49.96 -0.56 2 0 14.05-999 ?-999 ?-999 ? CD MLY D 135 mGLY~A 46 -16.70 52.06 1.13 -16.69 52.45 0.21 -17.87 52.34 3.28 -17.68 52.21 4.49 -16.75 52.82 2.36-999.99-999.99-999.99 1 0 12.01-999 ?-999 ?-999 ? CD MLY D 135 mALA~A 47 -19.04 52.08 2.70 -19.04 52.23 1.71 -19.91 50.33 4.14 -20.25 50.15 5.32 -20.21 51.63 3.44 -21.40 51.48 2.53 2 0 8.92-999 ?-999 ?-999 ? CD MLY D 135 mGLU~A 48 -19.25 49.42 3.46 -19.00 49.67 2.52 -17.99 48.35 5.28 -18.17 47.74 6.33 -18.94 48.15 4.09 -18.41 47.15 3.06 2 0 10.36-999 ?-999 ?-999 ? CD MLY D 135 mALA~A 49 -17.00 49.22 5.13 -16.98 49.68 4.24 -16.70 50.19 7.38 -16.39 49.89 8.52 -16.03 49.47 6.19 -14.84 50.27 5.67 2 0 11.09-999 ?-999 ?-999 ? CD MLY D 135 mTYR~A 50 -17.60 51.11 7.09 -17.75 51.28 6.11 -19.21 50.82 8.88 -19.29 50.87 10.11 -18.32 51.80 8.13 -19.10 53.01 7.58 3 0 7.83-999 ?-999 ?-999 ? CD MLY D 135 mALA~A 51 -19.85 49.92 8.15 -19.75 50.05 7.16 -19.81 48.07 9.76 -20.22 47.88 10.89 -20.65 48.85 8.75 -21.19 47.91 7.68 2 0 6.69-999 ?-999 ?-999 ? CD MLY D 135 mALA~A 52 -18.62 47.66 9.36 -18.38 47.90 8.42 -17.39 47.76 11.50 -17.30 47.22 12.60 -17.75 46.92 10.26 -16.48 46.44 9.51 2 0 9.98-999 ?-999 ?-999 ? CD MLY D 135 mTYR~A 53 -17.18 49.07 11.32 -17.27 49.37 10.37 -18.00 49.88 13.44 -17.78 49.58 14.62 -16.86 49.95 12.43 -16.69 51.39 11.94 3 0 -7.38-999 ?-999 ?-999 ? C21 2PE A 148s mGLY~A 54 -19.21 50.14 12.94 -19.22 50.39 11.97 -20.55 48.71 14.44 -20.80 48.63 15.63 -20.41 50.07 13.76-999.99-999.99-999.99 1 0 5.80-999 ?-999 ?-999 ? C21 2PE A 148 mARG~A 55 -20.36 47.65 13.69 -20.05 47.84 12.76 -19.64 45.95 15.33 -20.04 45.35 16.32 -20.61 46.32 14.22 -20.62 45.30 13.07 2 0 8.78-999 ?-999 ?-999 ? C23 2PE A 148 mASP~A 56 -18.39 46.38 15.22 -18.20 46.91 14.39 -17.35 47.08 17.41 -16.91 46.73 18.50 -17.41 46.06 16.25 -16.01 45.89 15.64 2 0 9.01-999 ?-999 ?-999 ? O22 2PE A 148 mSER~A 57 -17.79 48.31 17.15 -18.09 48.45 16.21 -19.13 49.38 19.00 -19.13 49.91 20.10 -17.83 49.34 18.20 -17.56 50.74 17.62 2 0 5.69-999 ?-999 ?-999 ? O22 2PE A 148 mGLY~A 58 -20.21 48.84 18.45 -20.04 48.40 17.57 -21.55 48.38 20.53 -22.06 49.04 21.43 -21.53 48.90 19.09-999.99-999.99-999.99 1 0 4.50-999 ?-999 ?-999 ? C27 2PE A 148 mPRO~A 59 -20.98 47.22 20.76 -20.56 46.78 19.96 -20.30 47.51 23.13 -20.69 47.53 24.28 -21.01 46.67 22.11 -20.28 45.34 21.96 3 0 6.56-999 ?-999 ?-999 ? O28 2PE A 148 mVAL~A 60 -19.26 48.20 22.70 -19.08 48.15 21.72 -19.28 50.20 24.00 -19.40 50.58 25.15 -18.47 48.97 23.63 -17.11 49.41 23.05 3 0 7.53-999 ?-999 ?-999 ? O28 2PE A 148 mSER~A 61 -19.88 50.79 22.99 -19.74 50.36 22.10 -21.83 51.68 24.15 -22.09 52.45 25.09 -20.68 51.98 23.20 -21.23 52.44 21.89 2 0 -4.79-999 ?-999 ?-999 ? O28 2PE A 148s mGLU~A 62 -22.50 50.56 23.89 -22.12 50.01 23.15 -23.35 49.91 26.10 -24.08 50.31 27.01 -23.68 50.17 24.64 -24.31 48.92 23.99 2 0 -4.18-999 ?-999 ?-999 ? O28 2PE A 148s mARG~A 63 -22.23 49.27 26.30 -21.72 49.06 25.47 -21.50 50.12 28.48 -21.62 50.06 29.67 -21.78 48.89 27.62 -20.51 48.07 27.44 2 0 7.89-999 ?-999 ?-999 ? O28 2PE A 148 mLEU~A 64 -21.10 51.22 27.86 -21.06 51.12 26.87 -21.84 53.56 28.48 -21.60 54.71 28.82 -20.75 52.46 28.55 -19.44 53.00 27.96 3 0 8.13-999 ?-999 ?-999 ? N MLY A 67 mGLY.A 65 -23.05 53.22 28.04 -23.11 52.28 27.71 -24.51 54.87 26.77 -25.46 55.63 26.74 -24.17 54.15 28.06-999.99-999.99-999.99 1 0 5.39-999 ?-999 ?-999 ? N MLY A 67 mGLY.A 66 -23.72 54.66 25.73 -22.93 54.08 25.92 -25.28 54.69 23.89 -25.63 53.54 24.15 -23.99 55.25 24.44-999.99-999.99-999.99 1 0 -2.41-999 ?-999 ?-999 ? N MLY A 67s mVAL.A 68 -27.78 55.77 20.19 -27.48 55.16 20.93 -29.59 57.09 19.47 -30.48 56.26 19.50 -28.21 56.63 19.14 -28.27 55.88 17.79 3 0 -2.41-999 ?-999 ?-999 ? C MLY A 67s mVAL.A 69 -29.77 58.39 19.67 -28.94 58.93 19.56 -31.82 59.63 18.90 -32.98 59.95 19.04 -31.08 58.96 20.04 -30.94 60.03 21.15 3 0 -4.31-999 ?-999 ?-999 ? O1 PG4 D 144s mTRP.A 70 -31.17 59.86 17.76 -30.19 59.66 17.82 -31.01 60.05 15.36 -29.80 60.09 15.42 -31.85 60.37 16.55 -32.07 61.89 16.60 3 0 5.05-999 ?-999 ?-999 ? O3 PG4 D 144 mGLN.A 71 -31.67 59.77 14.26 -32.67 59.82 14.33 -31.78 59.81 11.86 -33.01 59.65 11.89 -30.94 59.42 13.06 -30.70 57.91 13.07 2 0 7.24-999 ?-999 ?-999 ? CH2 MLY D 135 mGLY.A 72 -31.15 60.34 10.81 -30.16 60.45 10.93 -31.20 60.35 8.32 -29.99 60.24 8.27 -31.88 60.72 9.60-999.99-999.99-999.99 1 0 8.27-999 ?-999 ?-999 ? O MLY D 135 mGLN.A 73 -32.00 60.16 7.27 -32.97 60.17 7.50 -31.40 61.29 5.20 -32.39 61.94 5.01 -31.49 59.96 5.92 -32.37 58.98 5.17 2 0 8.39-999 ?-999 ?-999 ? O MLY D 135 mPHE.A 74 -30.21 61.65 4.75 -29.49 60.98 4.92 -30.78 62.95 2.83 -30.77 61.99 2.09 -29.97 62.90 4.07 -28.50 63.00 3.74 3 0 6.42-999 ?-999 ?-999 ? O4 PGE A 147 mGLU.A 75 -31.49 64.06 2.60 -31.44 64.72 3.34 -31.88 65.51 0.57 -31.99 65.52 -0.63 -32.28 64.27 1.38 -33.78 64.34 1.75 2 0 -4.65-999 ?-999 ?-999 ? O4 PGE A 147s mLEU.A 76 -31.47 66.59 1.22 -31.42 66.47 2.21 -30.36 68.79 1.38 -30.70 68.97 2.56 -31.14 67.83 0.51 -32.39 68.56 0.07 3 0 4.95-999 ?-999 ?-999 ? O3 PGE A 147 mMETA 77 -29.32 69.40 0.80 -29.02 68.99 -0.06 -29.48 71.80 0.96 -29.23 72.33 -0.10 -28.69 70.58 1.42 -27.21 70.69 1.06 2 0 7.50-999 ?-999 ?-999 ? C4 PGE A 147 mLEU.A 78 -30.50 72.20 1.73 -30.57 71.72 2.61 -30.70 74.61 1.42 -30.82 75.43 0.51 -31.41 73.26 1.30 -32.71 73.24 2.11 3 0 8.13-999 ?-999 ?-999 ? C14 2PE D 146 mILE.A 79 -30.00 74.84 2.53 -30.12 74.16 3.25 -27.69 75.52 2.92 -27.43 74.81 3.88 -29.11 76.00 2.65 -29.50 76.99 3.78 3 0 7.50-999 ?-999 ?-999 ? C14 2PE D 146 mGLY.A 80 -26.78 75.92 2.06 -27.13 76.54 1.36 -24.90 75.25 0.73 -25.63 75.45 -0.24 -25.41 75.48 2.13-999.99-999.99-999.99 1 0 7.76-999 ?-999 ?-999 ? C1 GOL D 147 mPRO.A 81 -23.66 74.80 0.60 -23.16 74.71 1.47 -23.49 73.11 -1.19 -23.50 72.20 -0.38 -23.09 74.47 -0.72 -21.59 74.46 -0.44 3 0 7.05-999 ?-999 ?-999 ? C3 GOL D 147 mGLN.A 82 -23.76 72.94 -2.48 -23.64 73.76 -3.04 -23.15 70.52 -2.96 -23.49 69.34 -3.01 -24.21 71.63 -2.98 -24.82 71.71 -4.38 2 0 8.19-999 ?-999 ?-999 ? C4 PGE A 147 mASP.A 83 -21.88 70.88 -2.87 -21.71 71.87 -2.91 -20.86 69.22 -1.29 -20.12 68.28 -0.99 -20.84 69.86 -2.70 -19.46 70.43 -3.04 2 0 9.71-999 ?-999 ?-999 ? C5 PGE A 147 mGLU.A 84 -21.68 69.75 -0.40 -22.23 70.53 -0.72 -22.92 68.24 0.94 -24.05 68.63 0.66 -21.75 69.20 0.94 -21.94 70.30 1.97 2 0 9.39-999 ?-999 ?-999 ? C5 PGE A 147 mHIS.A 85 -22.63 66.98 1.18 -21.65 66.79 1.23 -23.13 64.93 2.33 -21.96 64.74 2.43 -23.65 65.97 1.36 -24.07 65.34 0.03 3 0 6.86-999 ?-999 ?-999 ? C5 PGE A 147 mTRP.A 86 -24.02 64.29 3.06 -24.97 64.50 2.83 -24.39 62.08 3.90 -25.53 62.09 3.48 -23.63 63.38 4.10 -23.96 63.98 5.45 3 0 8.33-999 ?-999 ?-999 ? C6 PGE A 147 mASP.A 87 -23.72 60.97 4.17 -22.81 61.13 4.53 -24.91 59.15 5.24 -25.88 58.42 5.20 -24.28 59.63 3.96 -23.17 58.67 3.55 2 0 8.41-999 ?-999 ?-999 ? C6 PGE A 147 mHIS^A 88 -24.34 59.56 6.38 -23.52 60.13 6.27 -24.99 60.43 8.52 -24.03 61.20 8.62 -24.88 59.20 7.67 -23.96 58.22 8.38 3 0 5.19-999 ?-999 ?-999 ? CH2 MLY D 135 mVAL^A 89 -26.15 60.61 9.16 -26.83 59.89 8.99 -27.13 61.28 11.21 -28.20 60.75 11.08 -26.37 61.75 10.01 -27.18 62.83 9.34 3 0 6.47-999 ?-999 ?-999 ? CH2 MLY D 135 mPHE^A 90 -26.55 61.47 12.39 -25.69 61.97 12.37 -26.63 61.65 14.81 -25.52 62.26 14.75 -27.19 60.96 13.60 -27.00 59.44 13.74 3 0 6.21-999 ?-999 ?-999 ? CH2 MLY D 135 mILE^A 91 -27.39 61.51 15.90 -28.25 61.03 15.75 -26.83 60.85 18.17 -27.74 60.08 18.32 -26.96 62.00 17.21 -27.92 63.06 17.79 3 0 6.36-999 ?-999 ?-999 ? O MLY A 67 mALA^A 92 -25.67 60.75 18.81 -25.03 61.47 18.54 -25.33 60.39 21.15 -24.75 61.47 21.27 -25.37 59.69 19.81 -24.01 59.02 19.51 2 0 3.45-999 ?-999 ?-999 ? O MLY A 67 mGLU^A 93 -25.95 59.81 22.16 -26.44 58.97 21.91 -24.98 59.55 24.36 -24.98 58.33 24.29 -25.90 60.39 23.50 -27.30 60.42 24.10 2 0 3.78-999 ?-999 ?-999 ? O MLY A 67 mTYR^A 94 -24.17 60.19 25.18 -24.14 61.18 25.04 -23.74 60.17 27.50 -24.09 61.31 27.50 -23.42 59.49 26.21 -21.92 59.52 25.89 3 0 5.61-999 ?-999 ?-999 ? N MLY A 67s mPRO.A 95 -23.67 59.45 28.62 -23.28 58.54 28.52 -23.14 60.91 30.50 -23.47 61.64 31.48 -24.16 60.01 29.86 -24.40 58.77 30.73 3 0 7.62-999 ?-999 ?-999 ? CH1 MLY A 67 mSER~A 96 -21.92 60.87 29.99 -21.81 60.25 29.21 -19.75 61.77 29.52 -19.68 60.95 28.60 -20.86 61.67 30.54 -20.33 61.01 31.81 2 0 7.52-999 ?-999 ?-999 ? O1 SO4 A 144 mVAL~A 97 -18.87 62.76 29.71 -19.09 63.41 30.44 -16.83 61.69 29.19 -16.30 61.09 28.29 -17.68 62.89 28.92 -16.90 64.15 29.23 3 0 7.20-999 ?-999 ?-999 ? O1 SO4 A 144 mALA~A 98 -16.71 61.32 30.45 -17.22 61.91 31.08 -16.40 58.87 30.16 -15.60 58.02 29.80 -15.92 60.15 30.86 -15.93 59.97 32.40 2 0 7.00-999 ?-999 ?-999 ? O1 SO4 A 144 mALA~A 99 -17.70 58.72 29.96 -18.28 59.48 30.27 -17.58 57.41 27.92 -17.14 56.36 27.49 -18.17 57.51 29.32 -19.70 57.46 29.31 2 0 10.08-999 ?-999 ?-999 ? O1 SO4 A 144 mPHE~A 100 -17.54 58.53 27.24 -17.89 59.32 27.74 -15.54 58.40 25.83 -15.02 57.81 24.87 -17.04 58.62 25.89 -17.40 60.00 25.31 3 0 8.12-999 ?-999 ?-999 ? CL CL A 145 mVAL~A 101 -14.83 58.94 26.80 -15.35 59.44 27.49 -13.07 57.30 27.05 -12.15 56.72 26.45 -13.38 58.79 26.81 -12.70 59.69 27.87 3 0 8.00-999 ?-999 ?-999 ? O1 2PE A 148 mGLU~A 102 -13.86 56.65 27.88 -14.62 57.17 28.28 -13.80 54.47 26.88 -13.10 53.51 26.60 -13.57 55.27 28.15 -14.40 54.72 29.31 2 0 8.46-999 ?-999 ?-999 ? O2 SO4 A 143 mMETA 103 -14.79 54.83 26.10 -15.34 55.58 26.47 -13.84 54.32 23.88 -13.39 53.33 23.28 -15.02 54.15 24.81 -16.24 54.69 24.09 2 0 8.82-999 ?-999 ?-999 ? O22 2PE A 148 mILE~A 104 -13.33 55.54 23.74 -13.68 56.26 24.33 -10.98 55.10 23.19 -10.06 54.92 22.38 -12.31 55.70 22.71 -12.17 57.15 22.11 3 0 -6.02-999 ?-999 ?-999 ? C12 2PE A 148s mARG~A 105 -10.89 54.79 24.48 -11.70 55.06 25.02 -9.83 52.62 25.06 -8.84 51.92 25.15 -9.72 54.12 25.06 -9.51 54.56 26.51 2 0 -6.01-999 ?-999 ?-999 ? O1 2PE A 148s mASP~A 106 -11.04 52.10 24.92 -11.77 52.77 24.82 -10.49 49.97 23.80 -10.62 50.31 22.63 -11.24 50.68 24.93 -12.71 50.36 24.83 2 0 9.44-999 ?-999 ?-999 ? O1 2PE A 148 mPRO~A 107 -9.73 48.94 24.14 -9.74 48.68 25.11 -9.79 47.66 21.98 -9.37 47.65 20.82 -8.94 48.27 23.08 -8.16 47.19 23.84 3 0 10.56-999 ?-999 ?-999 ? O1 2PE A 148 mVAL~A 108 -10.97 47.12 22.31 -11.17 47.06 23.29 -12.24 47.87 20.34 -12.27 47.70 19.12 -11.85 46.69 21.24 -13.09 45.93 21.72 3 0 12.07-999 ?-999 ?-999 ? O22 2PE A 148 mTYR~A 109 -12.51 49.04 20.92 -12.41 49.04 21.91 -11.77 50.70 19.29 -11.95 51.05 18.14 -12.90 50.22 20.11 -13.39 51.42 20.94 3 0 -8.93-999 ?-999 ?-999 ? C21 2PE A 148s mARG~A 110 -10.58 50.72 19.88 -10.59 50.43 20.83 -9.07 50.33 17.89 -8.42 50.87 17.00 -9.39 51.13 19.14 -8.18 51.14 20.04 2 0 -7.56-999 ?-999 ?-999 ? C11 2PE A 148s mGLU~A 111 -9.48 49.06 17.83 -9.84 48.70 18.70 -10.57 48.60 15.66 -10.39 48.73 14.47 -9.40 48.27 16.58 -9.43 46.74 16.81 2 0 10.05-999 ?-999 ?-999 ? C11 2PE A 148 mALA~A 112 -11.78 48.67 16.20 -11.81 48.51 17.19 -12.75 50.27 14.60 -13.06 50.36 13.41 -12.94 48.96 15.36 -14.23 48.99 16.18 2 0 9.27-999 ?-999 ?-999 ? C21 2PE A 148 mVAL~A 113 -12.18 51.27 15.28 -11.85 51.03 16.19 -11.16 52.63 13.47 -11.29 53.48 12.62 -12.07 52.60 14.69 -11.68 53.70 15.74 3 0 6.28-999 ?-999 ?-999 ? C11 2PE A 148 mLYS~A 114 -10.26 51.67 13.37 -10.17 51.10 14.19 -10.39 51.38 10.88 -10.06 51.88 9.80 -9.49 51.50 12.13 -8.53 50.32 12.25 2 0 8.30-999 ?-999 ?-999 ? C11 2PE A 148 mHIS~A 115 -11.56 50.78 11.04 -11.71 50.39 11.95 -13.09 52.11 9.66 -13.33 52.44 8.50 -12.51 50.73 9.95 -13.63 49.77 10.26 3 0 10.43-999 ?-999 ?-999 ? C11 2PE A 148 mARG~A 116 -13.32 52.91 10.70 -13.13 52.51 11.60 -12.81 55.01 9.66 -13.14 55.70 8.70 -13.84 54.26 10.49 -14.15 54.99 11.82 2 0 7.65-999 ?-999 ?-999 ? C15 2PE A 148 mGLN~A 117 -11.54 54.84 10.02 -11.40 54.15 10.73 -10.38 55.31 7.92 -10.14 56.20 7.10 -10.47 55.62 9.39 -9.13 55.39 10.11 2 0 7.92-999 ?-999 ?-999 ? C11 2PE A 148 mALA~A 118 -10.64 54.06 7.58 -10.80 53.45 8.37 -11.93 54.08 5.45 -11.87 54.29 4.24 -10.68 53.61 6.19 -10.55 52.09 6.11 2 0 11.64-999 ?-999 ?-999 ? C11 2PE A 148 mALA~A 119 -13.04 54.26 6.17 -12.90 54.19 7.16 -14.58 55.98 5.22 -15.22 56.28 4.20 -14.35 54.52 5.55 -15.48 54.02 6.43 2 0 11.69-999 ?-999 ?-999 ? C15 2PE A 148 mVAL^A 120 -14.10 56.89 6.06 -13.39 56.56 6.68 -13.82 59.13 5.11 -12.60 59.20 5.16 -14.62 58.24 6.05 -14.69 58.84 7.49 3 0 10.27-999 ?-999 ?-999 ? C15 2PE A 148 mGLU^A 121 -14.53 59.81 4.22 -15.51 59.58 4.22 -13.88 62.16 4.00 -12.91 62.89 3.85 -13.94 60.80 3.35 -14.74 60.92 2.07 2 0 9.99-999 ?-999 ?-999 ? C3 GOL A 150 mASP^A 122 -14.95 62.52 4.70 -15.69 61.85 4.66 -16.09 63.59 6.47 -16.99 62.80 6.27 -15.02 63.78 5.45 -15.41 64.92 4.51 2 0 8.47-999 ?-999 ?-999 ? C3 GOL A 150 mSER^A 123 -16.01 64.32 7.57 -15.23 64.95 7.59 -16.99 65.38 9.54 -16.03 66.12 9.55 -17.01 64.19 8.64 -16.73 62.96 9.50 2 0 9.39-999 ?-999 ?-999 ? C15 2PE A 148 mARG^A 124 -18.04 65.52 10.31 -18.81 64.94 10.05 -18.52 65.71 12.62 -19.31 64.80 12.49 -18.06 66.44 11.41 -19.02 67.59 11.13 2 0 9.26-999 ?-999 ?-999 ? C17 2PE A 148 mLEU^A 125 -18.01 66.08 13.78 -17.31 66.79 13.72 -18.57 66.64 15.99 -17.55 67.15 16.46 -18.47 65.50 15.04 -17.49 64.43 15.55 3 0 6.84-999 ?-999 ?-999 ? C17 2PE A 148 mILE^A 126 -19.80 67.06 16.26 -20.51 66.46 15.89 -20.60 67.86 18.38 -21.55 67.10 18.48 -20.10 68.26 17.02 -21.18 69.07 16.33 3 0 8.75-999 ?-999 ?-999 ? N MLZ A 129 mARG^A 127 -19.96 68.37 19.43 -19.20 68.98 19.21 -21.38 69.07 21.21 -21.06 70.24 21.14 -20.37 68.04 20.76 -19.20 68.05 21.71 2 0 5.84-999 ?-999 ?-999 ? N MLZ A 129 mLEU^A 128 -22.56 68.63 21.68 -22.70 67.65 21.65 -24.04 69.19 23.60 -24.04 68.05 23.97 -23.53 69.57 22.21 -24.68 69.70 21.26 3 0 2.42-999 ?-999 ?-999 ? N MLZ A 129 mPRO^A 130 -27.45 68.98 25.41 -26.47 68.98 25.58 -29.63 70.11 25.87 -29.39 70.32 27.03 -28.91 68.98 25.16 -29.39 67.65 25.76 3 0 2.44-999 ?-999 ?-999 ? C MLZ A 129 mLEU.A 131 -30.52 70.78 25.16 -30.53 70.55 24.19 -32.86 71.26 25.76 -33.23 70.43 24.95 -31.41 71.75 25.76 -31.29 73.06 25.00 3 0 -4.44-999 ?-999 ?-999 ? O MLZ A 129s mLYS.A 132 -33.67 71.72 26.72 -33.19 72.14 27.49 -35.52 72.41 25.37 -35.30 73.62 25.40 -35.14 71.59 26.60 -35.90 72.17 27.82 2 0 -3.65-999 ?-999 ?-999 ? C2 PEG A 149s mPRO.A 133 -36.11 71.79 24.31 -36.26 70.81 24.42 -37.48 73.76 23.33 -38.62 73.73 22.85 -36.47 72.58 23.10 -37.06 71.51 22.16 3 0 5.33-999 ?-999 ?-999 ? N MLY A 135 mGLY.A 134 -37.03 74.74 24.12 -36.27 74.43 24.68 -36.31 77.01 24.31 -35.55 76.87 25.30 -37.57 76.13 24.20-999.99-999.99-999.99 1 0 2.47-999 ?-999 ?-999 ? N MLY A 135 mMETB 1 17.35 79.15 48.36 17.95 79.35 47.59 16.38 77.33 49.87 16.40 76.96 51.09 16.45 78.85 49.53 15.02 79.41 49.31 2 0 8.49-999 ?-999 ?-999 ? C3 PEG B 144 mTHR.B 2 16.37 76.46 48.84 16.73 76.88 48.00 14.36 75.03 49.26 13.90 74.27 50.14 15.86 75.03 48.92 16.70 74.03 49.84 2 0 -5.59-999 ?-999 ?-999 ? O2 GOL B 149s mGLY.B 3 13.61 75.88 48.56 14.11 76.47 47.92 11.45 75.02 47.82 12.01 74.11 47.23 12.20 75.96 48.73-999.99-999.99-999.99 1 0 4.53-999 ?-999 ?-999 ? O2 GOL B 149 mHIS.B 4 10.16 75.29 47.68 9.86 76.14 48.10 9.03 74.92 45.59 8.53 76.00 45.38 9.26 74.42 46.99 7.94 74.35 47.74 3 0 -4.82-999 ?-999 ?-999 ? O1 GOL B 149s mILE.B 5 9.35 74.08 44.63 9.64 73.18 44.96 8.19 73.64 42.54 7.44 74.18 41.75 9.29 74.43 43.23 10.64 74.11 42.59 3 0 6.88-999 ?-999 ?-999 ? O1 GOL B 149 mASP.B 6 8.11 72.36 42.84 8.74 72.07 43.56 6.24 70.77 43.09 6.53 70.59 44.24 7.17 71.48 42.15 7.95 70.39 41.39 2 0 -5.09-999 ?-999 ?-999 ? C6 PE8 B 148s mPRO.B 7 5.12 70.32 42.58 4.95 70.57 41.62 4.74 68.12 43.56 5.37 67.62 42.67 4.22 69.54 43.40 2.93 69.56 42.59 3 0 -5.39-999 ?-999 ?-999 ? O4 PE8 B 148s mTHR~B 8 4.48 67.48 44.70 4.05 68.06 45.40 3.71 65.19 44.23 2.57 65.61 44.00 4.80 66.05 44.87 4.93 65.63 46.35 2 0 5.42-999 ?-999 ?-999 ? C3 PE8 B 148 mLYS~B 9 4.04 63.95 43.92 4.95 63.65 44.21 1.85 62.79 44.07 0.73 62.69 43.61 3.06 63.14 43.18 3.73 61.91 42.52 2 0 4.53-999 ?-999 ?-999 ? C2 PE8 B 148 mGLU~B 10 2.10 62.62 45.35 3.06 62.72 45.59 0.04 63.45 46.35 -1.19 63.22 46.30 1.06 62.31 46.31 1.66 62.10 47.69 2 0 8.02-999 ?-999 ?-999 ? C2 PE8 B 148 mVAL~B 11 0.54 64.68 46.45 1.54 64.73 46.46 -1.05 66.13 45.23 -2.20 66.51 45.22 -0.32 65.85 46.55 0.48 67.05 47.08 3 0 7.84-999 ?-999 ?-999 ? C4 PGE C 147 mPHE~B 12 -0.41 65.89 44.10 0.55 65.62 44.19 -2.25 64.97 42.70 -3.29 65.22 42.06 -1.13 66.02 42.85 -0.16 65.93 41.68 3 0 5.78-999 ?-999 ?-999 ? C2 PE8 B 148 mALA~B 13 -2.06 63.80 43.28 -1.14 63.68 43.67 -4.34 63.35 44.10 -5.48 63.26 43.62 -3.11 62.79 43.33 -2.59 61.49 43.98 2 0 8.18-999 ?-999 ?-999 ? O1 PE8 B 148 mGLN~B 14 -4.09 63.93 45.28 -3.14 63.84 45.59 -5.85 65.71 45.23 -7.05 65.88 45.41 -5.10 64.63 46.04 -4.48 65.25 47.29 2 0 5.88-999 ?-999 ?-999 ? C4 PGE C 147 mPHE~B 15 -5.13 66.44 44.37 -4.16 66.19 44.36 -6.70 66.88 42.56 -7.84 67.28 42.52 -5.70 67.49 43.53 -4.55 68.17 42.77 3 0 7.94-999 ?-999 ?-999 ? C4 PGE C 147 mARG~B 16 -6.26 65.87 41.83 -5.29 65.67 41.96 -8.30 64.49 41.65 -9.39 64.38 41.10 -7.12 65.13 40.92 -6.34 64.00 40.23 2 0 -8.32-999 ?-999 ?-999 ? O1 SO4 A 143s mALA~B 17 -8.06 64.03 42.88 -7.14 64.21 43.22 -10.31 64.24 43.94 -11.45 63.83 43.92 -9.12 63.31 43.65 -8.56 62.72 44.91 2 0 8.36-999 ?-999 ?-999 ? O3 PGE C 147 mASN~B 18 -10.01 65.52 44.18 -9.04 65.76 44.13 -11.48 67.15 43.19 -11.05 68.24 42.88 -11.02 66.46 44.48 -10.56 67.47 45.50 2 0 7.69-999 ?-999 ?-999 ? O3 PGE C 147 mASP.B 19 -12.37 66.51 42.46 -12.78 65.71 42.91 -14.11 67.57 41.07 -14.78 67.48 40.06 -12.71 66.95 41.13 -12.63 65.75 40.21 2 0 -4.60-999 ?-999 ?-999 ? O4 SO4 A 144s mARG.B 20 -14.54 68.22 42.13 -13.89 68.25 42.89 -15.99 69.81 41.01 -15.05 70.52 40.69 -15.87 68.82 42.16 -16.18 69.51 43.53 2 0 5.38-999 ?-999 ?-999 ? O2 SO4 A 144 mGLU.B 21 -17.18 69.84 40.41 -17.82 69.16 40.76 -17.42 72.26 39.89 -17.90 72.58 41.03 -17.49 70.80 39.35 -18.88 70.53 38.75 2 0 -4.62-999 ?-999 ?-999 ? O2 SO4 A 144s mGLY.B 22 -16.81 73.11 39.06 -16.43 72.70 38.23 -15.29 75.00 39.06 -14.36 74.25 39.03 -16.69 74.52 39.34-999.99-999.99-999.99 1 0 4.26-999 ?-999 ?-999 ? C1 PEG B 146 mPRO.B 23 -15.16 76.28 38.82 -16.00 76.82 38.79 -12.98 76.62 39.82 -13.50 76.43 40.96 -13.85 76.82 38.60 -14.10 78.31 38.39 3 0 6.78-999 ?-999 ?-999 ? C1 PEG B 146 mILE^B 24 -11.67 76.62 39.57 -11.44 76.65 38.60 -9.85 77.86 40.39 -9.63 78.27 39.27 -10.67 76.59 40.59 -9.74 75.37 40.52 3 0 9.50-999 ?-999 ?-999 ? O MLZ B 67 mHIS^B 25 -9.46 78.48 41.49 -9.81 78.08 42.34 -7.29 79.20 42.07 -7.23 78.61 43.13 -8.60 79.63 41.47 -9.21 80.78 42.28 3 0 7.66-999 ?-999 ?-999 ? O MLZ B 67 mMETB 26 -6.23 79.48 41.35 -6.41 80.02 40.52 -4.12 80.32 42.08 -3.69 81.09 41.21 -4.92 79.05 41.71 -4.30 78.35 40.52 2 0 -5.02-999 ?-999 ?-999 ? CL CL B 143s mLEU^B 27 -3.94 80.51 43.39 -4.42 79.85 43.97 -1.65 81.19 43.82 -1.26 80.22 44.45 -3.11 81.59 43.90 -3.47 81.90 45.34 3 0 6.92-999 ?-999 ?-999 ? CL CL B 143 mASN^B 28 -0.88 81.90 43.01 -1.37 82.62 42.53 1.38 82.72 43.63 1.23 83.94 43.38 0.56 81.64 42.86 0.96 81.77 41.38 2 0 6.29-999 ?-999 ?-999 ? CL CL B 143s mLEU^B 29 2.23 82.31 44.56 2.14 81.34 44.80 4.59 82.75 44.64 5.01 81.63 44.88 3.21 83.20 45.16 3.15 83.14 46.68 3 0 9.08-999 ?-999 ?-999 ? CH1 MLY C 135 mVAL^B 30 5.31 83.58 43.89 4.95 84.51 43.79 7.76 83.97 43.56 7.76 85.19 43.24 6.53 83.10 43.29 6.39 82.99 41.77 3 0 8.21-999 ?-999 ?-999 ? CH1 MLY C 135 mARG^B 31 8.79 83.32 44.11 8.61 82.36 44.30 11.08 83.45 43.40 11.30 82.24 43.31 10.07 83.95 44.42 10.49 83.55 45.83 2 0 10.81-999 ?-999 ?-999 ? CH1 MLY C 135 mLEU^B 32 11.68 84.34 42.62 11.45 85.29 42.83 14.07 83.87 41.99 14.50 84.64 42.84 12.60 83.91 41.56 12.48 84.84 40.35 3 0 11.03-999 ?-999 ?-999 ? C2 PEG B 144 mARG.B 33 14.84 82.98 41.37 14.36 82.31 40.82 16.88 84.22 40.82 16.40 84.61 39.77 16.29 83.02 41.52 16.94 81.82 40.88 2 0 -7.60-999 ?-999 ?-999 ? C2 PEG B 144s mPRO.B 34 17.92 84.81 41.41 18.08 84.53 42.36 19.27 85.20 39.40 19.13 85.79 38.31 18.75 85.79 40.70 19.91 86.04 41.66 3 0 8.48-999 ?-999 ?-999 ? C1 PEG B 144 mARG.B 35 19.83 84.00 39.53 19.81 83.63 40.46 19.68 81.97 38.22 19.56 81.18 39.14 20.42 83.31 38.41 21.91 83.14 38.70 2 0 5.58-999 ?-999 ?-999 ? O1 PEG B 144 mALA.B 36 19.16 81.76 37.01 19.31 82.52 36.38 19.28 79.26 36.74 20.41 79.22 36.28 18.43 80.55 36.64 17.85 80.70 35.22 2 0 5.75-999 ?-999 ?-999 ? O1 PEG B 144 mALA.B 37 18.71 78.23 37.35 17.79 78.42 37.69 18.90 75.93 36.46 18.12 75.04 36.75 19.38 76.93 37.51 19.13 76.38 38.92 2 0 4.37-999 ?-999 ?-999 ? O1 PEG B 144 mTYR.B 38 19.36 76.10 35.22 19.84 76.97 35.07 20.21 73.92 34.31 21.35 74.15 34.75 19.17 75.07 34.19 19.30 75.66 32.79 3 0 7.35-999 ?-999 ?-999 ? O1 PEG B 144 mPRO.B 39 19.84 72.70 33.87 18.87 72.65 33.61 22.00 71.84 32.91 23.12 71.72 33.39 20.76 71.55 33.77 19.90 70.45 33.13 3 0 8.41-999 ?-999 ?-999 ? O4 PEG B 144 mASP.B 40 21.80 72.21 31.65 20.86 72.07 31.34 23.06 74.20 31.30 22.18 75.05 31.05 22.88 72.77 30.81 22.51 72.75 29.32 2 0 10.37-999 ?-999 ?-999 ? O1 PEG B 144 mGLY.B 41 24.16 74.46 32.00 24.91 73.83 31.85 24.24 76.99 32.29 25.01 77.84 32.72 24.21 75.61 32.92-999.99-999.99-999.99 1 0 7.26-999 ?-999 ?-999 ? O1 PEG B 144 mARG.B 42 23.36 77.23 31.32 22.77 76.46 31.10 23.11 79.62 31.66 22.51 79.43 32.71 23.29 78.51 30.64 22.12 78.53 29.67 2 0 8.85-999 ?-999 ?-999 ? O1 PEG B 144 mGLU.B 43 23.63 80.79 31.32 24.03 80.82 30.41 22.42 82.75 31.77 22.39 83.25 30.64 23.60 81.90 32.22 24.94 82.66 32.14 2 0 8.06-999 ?-999 ?-999 ? O1 PEG B 144 mTHR.B 44 21.40 82.85 32.62 21.46 82.22 33.39 19.65 84.13 33.76 19.88 83.44 34.73 20.30 83.81 32.42 19.24 83.35 31.37 2 0 9.25-999 ?-999 ?-999 ? O1 PEG B 144 mTHR~B 45 18.87 85.20 33.83 18.77 85.72 32.98 17.01 84.67 35.35 16.41 84.13 34.42 18.24 85.54 35.10 17.84 87.04 35.19 2 0 9.57-999 ?-999 ?-999 ? O1 PEG B 144 mGLY~B 46 16.64 84.53 36.62 17.31 84.86 37.28 14.19 84.57 36.21 13.34 83.85 35.68 15.35 83.93 36.97-999.99-999.99-999.99 1 0 9.70-999 ?-999 ?-999 ? O1 PEG B 144 mALA~B 47 14.17 85.90 36.15 14.93 86.34 36.64 13.10 86.23 33.98 12.03 85.98 33.44 13.13 86.65 35.42 13.34 88.15 35.52 2 0 9.12-999 ?-999 ?-999 ? CE MLY C 135 mGLU~B 48 14.25 86.10 33.36 15.06 86.24 33.92 13.64 84.39 31.73 12.80 84.21 30.85 14.24 85.77 31.96 15.64 85.91 31.36 2 0 10.66-999 ?-999 ?-999 ? CE MLY C 135 mALA~B 49 14.03 83.43 32.56 14.68 83.73 33.26 12.04 81.97 32.72 11.32 81.26 32.04 13.56 82.06 32.43 14.35 81.13 33.34 2 0 11.05-999 ?-999 ?-999 ? CE MLY C 135 mTYR~B 50 11.58 82.68 33.74 12.27 83.19 34.26 9.38 83.30 32.89 8.32 82.79 32.54 10.17 82.69 34.05 9.89 83.42 35.37 3 0 7.63-999 ?-999 ?-999 ? CE MLY C 135 mALA~B 51 9.90 84.35 32.27 10.73 84.70 32.70 9.16 83.86 29.98 8.12 83.76 29.34 9.29 84.92 31.07 10.11 86.09 30.55 2 0 6.79-999 ?-999 ?-999 ? CE MLY C 135 mALA~B 52 10.21 83.06 29.79 10.99 83.24 30.38 9.07 80.99 29.12 8.33 80.57 28.23 10.17 82.02 28.78 11.54 81.34 28.64 2 0 10.00-999 ?-999 ?-999 ? CE MLY C 135 mTYR~B 53 8.94 80.61 30.39 9.64 80.99 31.00 6.51 80.28 30.43 5.72 79.60 29.78 7.88 79.73 30.85 7.94 79.60 32.37 3 0 -7.65-999 ?-999 ?-999 ? C18 PE8 B 148s mGLY~B 54 6.26 81.54 30.80 7.00 81.96 31.32 4.76 82.26 28.95 3.73 81.84 28.48 5.02 82.24 30.45-999.99-999.99-999.99 1 0 5.68-999 ?-999 ?-999 ? C20 PE8 B 148 mARG~B 55 5.74 82.76 28.22 6.49 83.13 28.77 5.20 81.50 26.17 4.26 81.49 25.39 5.72 82.79 26.76 7.16 82.97 26.30 2 0 8.52-999 ?-999 ?-999 ? C20 PE8 B 148 mASP~B 56 5.82 80.39 26.57 6.46 80.53 27.32 4.38 78.36 26.55 3.81 77.51 25.88 5.56 79.10 25.95 6.80 78.21 26.00 2 0 8.81-999 ?-999 ?-999 ? C20 PE8 B 148 mSER~B 57 4.03 78.65 27.80 4.61 79.33 28.24 1.55 78.72 28.21 0.48 78.12 28.36 2.89 78.00 28.42 3.12 77.86 29.92 2 0 5.69-999 ?-999 ?-999 ? C20 PE8 B 148 mGLY~B 58 1.61 80.01 27.86 2.53 80.36 27.75 -0.62 80.24 26.71 -1.79 80.11 27.04 0.41 80.81 27.68-999.99-999.99-999.99 1 0 4.95-999 ?-999 ?-999 ? C24 PE8 B 148 mPRO~B 59 -0.19 79.88 25.51 0.80 80.00 25.36 -1.85 78.11 24.98 -2.99 77.92 24.59 -1.13 79.34 24.53 -0.24 78.99 23.33 3 0 6.78-999 ?-999 ?-999 ? OH2 1PE B 150 mVAL~B 60 -1.19 77.27 25.76 -0.27 77.56 26.01 -2.85 76.37 27.25 -3.94 75.83 27.25 -1.80 76.03 26.21 -0.80 75.04 26.86 3 0 7.68-999 ?-999 ?-999 ? O25 PE8 B 148 mSER~B 61 -2.50 77.27 28.14 -1.58 77.65 28.00 -4.66 78.23 28.64 -5.78 77.85 29.02 -3.39 77.64 29.23 -2.71 78.69 30.09 2 0 -4.80-999 ?-999 ?-999 ? O25 PE8 B 148s mGLU~B 62 -4.44 79.13 27.68 -3.48 79.24 27.41 -6.48 78.94 26.32 -7.69 79.08 26.37 -5.52 79.87 27.07 -4.94 80.95 26.16 2 0 4.44-999 ?-999 ?-999 ? O25 PE8 B 148 mARG~B 63 -5.91 77.97 25.63 -4.92 77.94 25.71 -7.62 76.18 25.71 -8.68 75.77 25.29 -6.69 77.04 24.84 -5.70 76.18 24.08 2 0 -3.52-999 ?-999 ?-999 ? OH2 1PE B 150s mLEU~B 64 -7.19 75.92 26.94 -6.30 76.32 27.15 -8.77 75.94 28.94 -9.39 75.39 29.84 -7.95 75.12 27.89 -6.99 74.17 28.56 3 0 5.00-999 ?-999 ?-999 ? OH4 1PE B 150 mGLY.B 65 -8.82 77.26 28.79 -8.20 77.61 28.09 -9.03 78.85 30.73 -9.69 79.52 31.50 -9.71 78.10 29.60-999.99-999.99-999.99 1 0 4.50-999 ?-999 ?-999 ? C13 1PE B 150 mGLY.B 66 -7.71 78.72 30.84 -7.29 78.11 30.18 -7.02 80.93 31.59 -7.13 81.38 30.44 -6.97 79.43 31.86-999.99-999.99-999.99 1 0 -2.40-999 ?-999 ?-999 ? N MLZ B 67s mVAL.B 68 -5.65 84.74 33.83 -5.95 84.26 33.00 -6.32 86.36 35.35 -6.59 87.25 34.58 -5.22 85.42 35.01 -3.93 86.19 34.75 3 0 -2.41-999 ?-999 ?-999 ? C MLZ B 67s mVAL.B 69 -6.95 86.17 36.51 -6.61 85.40 37.06 -7.65 88.10 37.89 -8.37 89.05 38.10 -8.05 87.02 36.91 -9.17 86.20 37.52 3 0 -4.55-999 ?-999 ?-999 ? C6 PG4 C 145s mTRP.B 70 -6.46 87.99 38.47 -5.98 87.15 38.24 -4.45 88.94 39.43 -3.89 87.87 39.43 -5.94 89.04 39.36 -6.53 88.96 40.78 3 0 5.12-999 ?-999 ?-999 ? O3 PG4 C 145 mGLN.B 71 -3.83 90.09 39.51 -4.42 90.89 39.50 -1.98 91.37 40.40 -2.59 92.42 40.24 -2.38 90.14 39.60 -1.79 90.25 38.20 2 0 6.53-999 ?-999 ?-999 ? O MLZ C 129 mGLY.B 72 -0.97 91.24 41.24 -0.58 90.32 41.28 1.01 92.42 42.15 1.67 91.40 42.10 -0.49 92.37 42.04-999.99-999.99-999.99 1 0 3.37-999 ?-999 ?-999 ? O MLZ C 129 mGLN.B 73 1.55 93.62 42.27 0.89 94.37 42.19 3.26 93.85 44.00 2.69 94.62 44.72 2.98 93.82 42.50 3.44 95.10 41.87 2 0 3.79-999 ?-999 ?-999 ? O MLZ C 129 mPHE.B 74 4.16 93.00 44.46 4.60 92.46 43.75 5.04 94.17 46.36 5.95 94.67 45.73 4.46 92.88 45.88 5.44 91.74 46.07 3 0 5.47-999 ?-999 ?-999 ? N MLZ C 129 mGLU.B 75 4.48 94.72 47.44 3.67 94.24 47.78 5.54 95.75 49.49 6.48 96.39 49.91 5.03 95.94 48.05 4.00 97.09 47.99 2 0 -5.12-999 ?-999 ?-999 ? O4 PGE B 147s mLEU.B 76 4.90 94.89 50.28 4.15 94.41 49.84 4.71 93.49 52.32 3.53 93.17 52.09 5.32 94.72 51.69 4.90 95.93 52.52 3 0 4.97-999 ?-999 ?-999 ? C5 PGE B 147 mMETB 77 5.51 92.80 53.13 6.47 93.07 53.08 4.65 92.41 55.33 5.53 92.61 56.14 4.99 91.73 54.01 6.01 90.63 54.23 2 0 7.58-999 ?-999 ?-999 ? C5 PGE B 147 mLEU.B 78 3.39 92.82 55.48 2.76 92.52 54.77 2.88 92.77 57.86 3.32 93.17 58.93 3.00 93.65 56.62 1.69 94.40 56.33 3 0 8.18-999 ?-999 ?-999 ? C12 PE8 C 148 mILE.B 79 2.26 91.60 57.72 1.79 91.48 56.84 2.91 89.32 58.18 2.48 88.79 57.16 2.28 90.57 58.76 0.87 90.20 59.31 3 0 7.48-999 ?-999 ?-999 ? O13 PE8 C 148 mGLY.B 80 3.92 88.82 58.86 4.12 89.31 59.70 6.13 87.94 58.57 6.51 89.05 58.95 4.67 87.66 58.38-999.99-999.99-999.99 1 0 7.38-999 ?-999 ?-999 ? C3 GOL C 149 mPRO.B 81 6.97 86.97 58.26 6.53 86.13 57.94 9.01 88.03 57.29 8.60 87.87 56.18 8.43 87.18 58.38 8.99 85.77 58.24 3 0 6.90-999 ?-999 ?-999 ? O3 GOL C 149 mGLN.B 82 9.99 88.89 57.58 10.26 88.89 58.55 11.36 88.99 55.46 11.52 89.49 54.35 10.57 89.73 56.52 11.41 90.88 57.07 2 0 8.43-999 ?-999 ?-999 ? O3 PGE B 147 mASP.B 83 11.86 87.80 55.75 11.70 87.47 56.68 11.63 86.48 53.67 12.07 85.83 52.72 12.58 87.10 54.69 13.62 86.10 55.23 2 0 9.89-999 ?-999 ?-999 ? O3 PGE B 147 mGLU.B 84 10.32 86.67 53.86 10.08 87.16 54.70 9.05 87.34 51.97 8.68 88.43 52.42 9.36 86.18 52.89 8.10 85.68 53.58 2 0 9.77-999 ?-999 ?-999 ? C6 PGE B 147 mHIS.B 85 9.22 87.12 50.68 9.62 86.23 50.46 8.72 87.40 48.36 9.31 86.38 48.12 8.85 88.09 49.69 9.86 89.23 49.61 3 0 7.15-999 ?-999 ?-999 ? C6 PGE B 147 mTRP.B 86 7.89 87.96 47.49 7.57 88.87 47.76 7.65 88.28 45.14 7.39 89.46 45.29 7.51 87.30 46.28 6.07 86.84 46.41 3 0 8.65-999 ?-999 ?-999 ? C6 PGE B 147 mASP.B 87 8.07 87.76 44.00 8.22 86.77 44.04 7.08 88.57 41.93 6.88 89.50 41.22 8.31 88.56 42.81 9.49 87.97 42.02 2 0 8.50-999 ?-999 ?-999 ? CH1 MLY C 135 mHIS^B 88 6.31 87.48 41.95 6.64 86.74 42.53 3.98 86.86 42.07 4.18 85.87 42.78 5.08 87.39 41.18 5.24 86.46 39.99 3 0 5.15-999 ?-999 ?-999 ? CH1 MLY C 135 mVAL^B 89 2.85 87.54 42.04 2.84 88.31 41.40 0.49 87.35 42.00 0.20 88.43 41.57 1.72 87.18 42.85 1.60 88.06 44.09 3 0 6.40-999 ?-999 ?-999 ? CH1 MLY C 135 mPHE^B 90 -0.22 86.25 41.74 0.12 85.43 42.18 -2.31 85.13 41.11 -1.90 84.12 41.78 -1.40 86.30 40.86 -1.00 86.30 39.37 3 0 6.07-999 ?-999 ?-999 ? CH1 MLY C 135 mILE^B 91 -3.52 85.26 40.56 -3.67 86.14 40.12 -4.94 83.85 39.19 -5.29 84.72 38.37 -4.53 84.21 40.61 -5.79 84.61 41.41 3 0 6.22-999 ?-999 ?-999 ? O MLZ B 67 mALA^B 92 -4.88 82.55 38.90 -4.59 81.97 39.66 -6.48 81.25 37.85 -6.54 80.48 38.81 -5.22 82.02 37.59 -4.12 81.09 37.06 2 0 3.28-999 ?-999 ?-999 ? O MLZ B 67 mGLU^B 93 -7.48 81.45 37.00 -7.30 82.18 36.34 -8.69 79.59 35.96 -8.27 79.84 34.85 -8.72 80.67 37.04 -9.91 81.60 36.82 2 0 3.80-999 ?-999 ?-999 ? O MLZ B 67 mTYR^B 94 -9.15 78.40 36.29 -9.30 78.28 37.27 -10.83 76.90 35.49 -11.31 76.96 36.59 -9.41 77.36 35.28 -8.43 76.19 35.38 3 0 -5.63-999 ?-999 ?-999 ? N MLZ B 67s mPRO.B 95 -11.52 76.49 34.41 -11.00 76.39 33.56 -13.18 74.91 35.17 -14.33 74.63 35.57 -12.92 76.23 34.51 -13.38 76.18 33.05 3 0 7.65-999 ?-999 ?-999 ? CE MLZ B 67 mSER~B 96 -12.13 74.09 35.27 -11.28 74.44 34.90 -10.92 72.25 36.29 -9.90 72.75 35.83 -12.28 72.78 35.88 -12.88 71.78 34.88 2 0 7.55-999 ?-999 ?-999 ? O4 SO4 A 144 mVAL~B 97 -10.93 71.23 37.15 -11.82 70.97 37.51 -9.19 69.81 36.32 -7.99 69.76 36.09 -9.72 70.55 37.53 -9.96 69.57 38.67 3 0 7.06-999 ?-999 ?-999 ? O4 SO4 A 144 mALA~B 98 -10.08 69.24 35.54 -11.02 69.34 35.84 -8.93 69.46 33.37 -8.02 69.02 32.68 -9.66 68.53 34.34 -10.85 67.86 33.67 2 0 6.65-999 ?-999 ?-999 ? O4 SO4 A 144 mALA~B 99 -9.32 70.73 33.30 -10.08 70.98 33.90 -7.20 71.82 32.83 -6.30 71.83 32.01 -8.65 71.66 32.40 -9.35 73.01 32.38 2 0 9.11-999 ?-999 ?-999 ? C24 1PE B 150 mPHE~B 100 -6.99 71.95 34.11 -7.81 71.89 34.68 -4.80 70.94 34.44 -3.62 71.06 34.14 -5.68 72.17 34.64 -5.77 72.47 36.14 3 0 8.10-999 ?-999 ?-999 ? CL CL B 143 mVAL~B 101 -5.38 69.77 34.61 -6.35 69.81 34.86 -4.23 68.40 32.97 -3.12 67.98 32.61 -4.62 68.54 34.45 -5.43 67.32 34.92 3 0 8.53-999 ?-999 ?-999 ? O4 SO4 A 143 mGLU~B 102 -5.14 68.80 32.09 -5.98 69.17 32.46 -3.67 69.59 30.29 -2.86 69.24 29.44 -4.84 68.67 30.68 -6.07 68.97 29.81 2 0 8.39-999 ?-999 ?-999 ? O4 SO4 A 143 mMETB 103 -3.61 70.77 30.90 -4.38 70.95 31.51 -1.20 71.06 31.08 -0.20 71.15 30.39 -2.51 71.69 30.66 -2.69 72.98 31.47 2 0 8.57-999 ?-999 ?-999 ? O19 PE8 B 148 mILE~B 104 -1.23 70.42 32.22 -2.14 70.35 32.63 0.46 68.66 32.07 1.66 68.35 32.10 -0.04 69.89 32.82 -0.32 69.64 34.33 3 0 6.13-999 ?-999 ?-999 ? C9 PE8 B 148 mARG~B 105 -0.44 67.97 31.38 -1.39 68.28 31.49 0.33 67.26 29.12 0.85 66.46 28.38 -0.03 66.86 30.53 -1.12 65.80 30.47 2 0 -8.50-999 ?-999 ?-999 ? O1 PE8 B 148s mASP~B 106 0.06 68.50 28.75 -0.31 69.09 29.46 1.80 68.93 27.08 2.56 69.52 27.81 0.30 68.90 27.37 -0.30 70.27 27.08 2 0 10.82-999 ?-999 ?-999 ? C9 PE8 B 148 mPRO~B 107 2.22 68.29 25.99 1.51 67.90 25.40 4.32 69.54 25.52 5.48 69.70 25.95 3.65 68.19 25.74 3.76 67.31 24.48 3 0 11.76-999 ?-999 ?-999 ? O7 PE8 B 148 mVAL~B 108 3.64 70.48 24.88 2.78 70.19 24.47 4.36 72.44 26.24 5.34 73.11 26.50 4.18 71.84 24.83 3.33 72.77 23.95 3 0 12.03-999 ?-999 ?-999 ? O19 PE8 B 148 mTYR~B 109 3.42 72.20 27.15 2.63 71.69 26.80 4.65 71.96 29.25 5.39 72.57 29.99 3.56 72.68 28.53 2.29 72.47 29.35 3 0 -8.84-999 ?-999 ?-999 ? O19 PE8 B 148s mARG~B 110 4.74 70.65 29.06 4.05 70.28 28.45 7.19 70.31 29.39 8.08 70.12 30.20 5.78 69.86 29.72 5.61 68.36 29.47 2 0 7.67-999 ?-999 ?-999 ? O7 PE8 B 148 mGLU~B 111 7.39 70.93 28.22 6.60 70.87 27.60 8.72 73.01 28.53 9.76 73.44 28.98 8.65 71.62 27.89 8.85 71.83 26.37 2 0 10.15-999 ?-999 ?-999 ? C8 PE8 B 148 mALA~B 112 7.64 73.76 28.50 6.84 73.32 28.10 8.05 75.10 30.51 8.80 75.93 31.00 7.70 75.11 29.02 6.38 75.83 28.78 2 0 9.54-999 ?-999 ?-999 ? O19 PE8 B 148 mVAL~B 113 7.51 74.12 31.23 7.02 73.43 30.70 9.10 73.88 33.09 9.49 74.32 34.15 7.66 74.10 32.67 6.70 73.07 33.36 3 0 6.42-999 ?-999 ?-999 ? C8 PE8 B 148 mLYS~B 114 9.90 73.25 32.24 9.43 72.82 31.47 11.95 74.62 32.76 12.86 74.78 33.58 11.35 73.22 32.47 12.07 72.55 31.30 2 0 8.23-999 ?-999 ?-999 ? C8 PE8 B 148 mHIS~B 115 11.42 75.65 32.11 10.74 75.42 31.42 11.40 77.44 33.84 12.14 78.15 34.51 11.85 77.01 32.45 11.37 78.03 31.43 3 0 10.47-999 ?-999 ?-999 ? C8 PE8 B 148 mARG~B 116 10.19 77.04 34.27 9.66 76.52 33.61 10.72 76.73 36.56 11.18 77.34 37.53 9.73 77.38 35.63 8.30 76.88 35.95 2 0 7.52-999 ?-999 ?-999 ? O13 PE8 B 148 mGLN~B 117 11.06 75.50 36.25 10.71 75.18 35.37 13.24 75.35 37.37 13.75 75.34 38.48 11.89 74.69 37.15 12.02 73.24 36.64 2 0 7.77-999 ?-999 ?-999 ? C8 PE8 B 148 mALA~B 118 13.78 75.95 36.32 13.25 75.84 35.48 14.90 78.05 37.10 15.89 78.56 37.64 15.05 76.70 36.40 15.62 76.90 35.00 2 0 8.15-999 ?-999 ?-999 ? O4 PEG B 144 mALA~B 119 13.69 78.63 37.07 12.96 78.03 36.75 13.21 80.16 38.94 13.68 81.11 39.59 13.47 80.03 37.47 12.33 80.66 36.69 2 0 9.43-999 ?-999 ?-999 ? C2 PEG B 144 mVAL^B 120 12.43 79.22 39.48 12.32 78.38 38.94 12.71 79.03 41.89 13.20 77.92 41.93 11.80 79.44 40.75 10.45 78.75 40.83 3 0 10.08-999 ?-999 ?-999 ? C2 PEG B 144 mGLU^B 121 12.93 79.94 42.82 12.52 80.83 42.61 12.81 79.08 45.09 13.21 78.16 45.80 13.69 79.68 44.02 14.28 80.99 44.55 2 0 8.34-999 ?-999 ?-999 ? C3 PEG B 144 mASP^B 122 11.59 79.61 45.21 11.43 80.37 44.58 9.29 79.61 45.67 9.27 80.58 44.94 10.60 79.11 46.18 10.89 79.68 47.57 2 0 8.52-999 ?-999 ?-999 ? O2 GOL B 149 mSER^B 123 8.21 78.94 46.03 8.40 78.18 46.66 5.76 78.67 46.34 5.98 77.66 46.95 6.88 79.31 45.54 6.70 78.87 44.08 2 0 9.51-999 ?-999 ?-999 ? C12 PE8 B 148 mARG^B 124 4.58 79.24 46.30 4.60 80.17 45.93 2.37 78.52 45.63 2.32 79.44 44.85 3.36 78.55 46.75 2.72 79.25 47.93 2 0 9.18-999 ?-999 ?-999 ? C15 PE8 B 148 mLEU^B 125 1.62 77.42 45.53 1.89 76.69 46.16 -0.65 76.77 45.40 -0.64 75.61 45.80 0.50 77.32 44.59 0.84 76.40 43.40 3 0 6.87-999 ?-999 ?-999 ? C15 PE8 B 148 mILE^B 126 -1.61 77.64 45.69 -1.50 78.53 45.23 -3.97 77.19 45.76 -4.31 78.08 44.99 -2.71 77.34 46.57 -2.90 78.46 47.60 3 0 8.72-999 ?-999 ?-999 ? CL CL B 143 mARG^B 127 -4.64 76.07 45.91 -4.24 75.42 46.55 -7.03 76.33 46.00 -7.14 75.94 47.15 -5.86 75.83 45.17 -6.04 74.37 44.90 2 0 8.72-999 ?-999 ?-999 ? CL CL B 143 mLEU^B 128 -7.90 77.16 45.40 -7.66 77.42 44.47 -10.35 77.48 45.27 -10.30 77.51 44.04 -9.09 77.64 46.09 -8.90 79.09 46.50 3 0 10.01-999 ?-999 ?-999 ? O1 PGE C 147 mLYS^B 129 -11.47 77.30 45.95 -11.34 77.04 46.91 -13.19 78.90 45.54 -13.27 79.35 46.64 -12.78 77.45 45.34 -13.82 76.59 46.03 2 0 8.76-999 ?-999 ?-999 ? O1 PEG B 146 mPRO^B 130 -13.49 79.61 44.47 -13.38 79.13 43.60 -15.23 81.16 45.38 -16.14 80.42 45.16 -13.94 81.00 44.59 -14.21 81.41 43.13 3 0 8.13-999 ?-999 ?-999 ? O1 PEG B 146 mLEU.B 131 -15.29 82.16 46.25 -14.43 82.66 46.36 -17.11 83.80 46.56 -16.41 84.67 46.08 -16.52 82.47 46.97 -16.28 82.49 48.46 3 0 8.34-999 ?-999 ?-999 ? N MLY B 135 mLYS.B 132 -18.41 83.94 46.73 -18.89 83.10 46.99 -18.63 86.03 47.76 -18.98 85.62 48.87 -19.05 85.24 46.55 -20.58 85.14 46.49 2 0 7.53-999 ?-999 ?-999 ? N MLY B 135 mPRO.B 133 -17.86 87.14 47.59 -17.74 87.42 46.63 -18.27 88.27 49.89 -18.55 89.46 50.10 -17.27 87.86 48.76 -16.63 89.09 48.11 3 0 5.52-999 ?-999 ?-999 ? N MLY B 135 mGLY.B 134 -18.84 87.25 50.56 -18.70 86.38 50.08 -19.09 86.19 52.75 -19.10 85.00 52.36 -19.59 87.32 51.84-999.99-999.99-999.99 1 0 2.46-999 ?-999 ?-999 ? N MLY B 135 mMETC 1 1.98 76.29 66.60 1.50 75.62 67.17 2.83 78.64 66.49 1.79 79.24 66.85 2.70 77.30 65.76 1.96 77.51 64.40 2 0 8.60-999 ?-999 ?-999 ? O3 GOL C 149 mTHR.C 2 4.08 79.08 66.74 4.76 78.34 66.78 4.33 81.21 65.55 5.28 81.23 64.75 4.42 80.53 66.93 5.84 80.81 67.53 2 0 5.35-999 ?-999 ?-999 ? C3 GOL C 149 mGLY.C 3 3.14 81.71 65.25 2.44 81.62 65.96 3.03 83.83 64.11 3.25 84.39 65.17 2.92 82.34 64.00-999.99-999.99-999.99 1 0 -4.72-999 ?-999 ?-999 ? C3 GOL C 149s mHIS.C 4 2.83 84.46 62.97 2.68 83.86 62.19 1.41 86.30 62.95 0.60 85.92 62.14 2.83 85.87 62.88 3.46 86.26 61.55 3 0 -4.59-999 ?-999 ?-999 ? C3 GOL C 149s mILE.C 5 1.12 87.12 63.94 1.92 87.39 64.48 -0.35 89.08 63.92 -1.31 89.53 63.33 -0.23 87.59 64.20 -0.58 87.30 65.65 3 0 6.89-999 ?-999 ?-999 ? C1 GOL C 149 mASP.C 6 0.62 89.85 64.37 1.38 89.35 64.78 1.76 91.84 63.50 2.79 91.20 63.41 0.56 91.30 64.25 0.53 91.96 65.64 2 0 -5.04-999 ?-999 ?-999 ? C8 PE8 C 148s mPRO.C 7 1.62 93.04 62.94 0.70 93.42 62.98 3.66 94.28 63.37 3.17 94.60 64.43 2.76 93.70 62.31 2.11 94.81 61.52 3 0 -5.33-999 ?-999 ?-999 ? C6 PE8 C 148s mTHR~C 8 4.95 94.37 63.08 5.21 93.95 62.21 5.88 96.58 63.72 5.45 97.08 62.68 5.90 95.03 63.96 7.34 94.52 63.72 2 0 5.08-999 ?-999 ?-999 ? O4 PE8 C 148 mLYS~C 9 6.35 97.34 64.72 6.65 96.83 65.53 7.18 99.24 63.32 6.80 100.14 62.59 6.41 98.82 64.59 7.15 99.47 65.77 2 0 4.56-999 ?-999 ?-999 ? O4 PE8 C 148 mGLU~C 10 8.31 98.59 63.13 8.44 97.81 63.75 8.67 98.79 60.70 8.80 99.66 59.84 9.27 98.96 62.11 10.53 98.11 62.28 2 0 8.08-999 ?-999 ?-999 ? O4 PE8 C 148 mVAL~C 11 8.04 97.64 60.49 8.04 97.04 61.29 6.17 98.16 58.97 5.91 98.57 57.83 7.41 97.31 59.23 7.12 95.81 59.18 3 0 7.76-999 ?-999 ?-999 ? C4 PGE B 147 mPHE~C 12 5.39 98.45 60.00 5.63 98.01 60.87 4.76 100.77 59.41 4.09 101.50 58.66 4.27 99.37 59.79 3.35 99.42 60.99 3 0 6.00-999 ?-999 ?-999 ? C3 PE8 C 148 mALA~C 13 5.92 101.16 59.90 6.34 100.50 60.53 6.82 102.40 58.00 6.53 103.35 57.27 6.52 102.43 59.51 7.80 102.73 60.35 2 0 8.20-999 ?-999 ?-999 ? C2 PE8 C 148 mGLN~C 14 7.36 101.27 57.54 7.56 100.59 58.24 6.37 101.17 55.27 6.44 101.69 54.16 7.63 101.08 56.14 8.31 99.74 55.91 2 0 5.91-999 ?-999 ?-999 ? C3 PGE B 147 mPHE~C 15 5.26 100.63 55.77 5.41 100.18 56.65 3.53 102.14 54.92 3.22 102.53 53.83 3.95 100.69 55.11 2.95 99.92 55.98 3 0 7.94-999 ?-999 ?-999 ? C3 PGE B 147 mARG~C 16 3.58 102.93 55.99 3.87 102.46 56.82 4.21 105.12 55.04 3.80 106.04 54.32 3.26 104.35 55.94 3.33 104.96 57.35 2 0 -8.49-999 ?-999 ?-999 ? O3 SO4 C 143s mALA~C 17 5.49 104.76 55.09 5.67 104.01 55.72 6.20 105.37 52.76 6.40 106.32 52.01 6.53 105.45 54.27 7.86 104.83 54.53 2 0 8.55-999 ?-999 ?-999 ? C3 PGE B 147 mASN~C 18 5.67 104.23 52.33 5.54 103.52 53.02 3.85 104.47 50.72 2.94 103.64 50.71 5.31 104.05 50.97 5.53 102.64 50.54 2 0 7.96-999 ?-999 ?-999 ? C3 PGE B 147 mASP.C 19 3.65 105.75 50.52 4.48 106.31 50.42 1.91 106.68 49.05 1.19 107.63 48.87 2.31 106.28 50.45 2.21 107.45 51.42 2 0 10.52-999 ?-999 ?-999 ? O3 SO4 C 143 mARG.C 20 2.37 105.95 48.05 2.91 105.16 48.34 0.57 106.27 46.43 -0.13 105.40 46.94 2.08 106.31 46.66 2.81 105.41 45.65 2 0 7.83-999 ?-999 ?-999 ? CD MLZ C 129 mGLU.C 21 0.09 107.22 45.65 0.76 107.88 45.30 -1.76 106.00 44.58 -1.08 105.55 43.63 -1.33 107.27 45.37 -1.70 108.57 44.62 2 0 -8.38-999 ?-999 ?-999 ? CD MLZ C 129s mGLY.C 22 -2.89 105.45 45.01 -3.24 105.82 45.87 -4.01 103.33 45.24 -3.57 103.28 46.35 -3.53 104.38 44.27-999.99-999.99-999.99 1 0 6.89-999 ?-999 ?-999 ? CD MLZ C 129 mPRO.C 23 -4.95 102.50 44.83 -5.29 102.67 43.91 -4.33 100.54 46.11 -3.31 100.43 45.42 -5.45 101.45 45.68 -6.37 100.66 44.75 3 0 6.82-999 ?-999 ?-999 ? CA MLZ C 129 mILE^C 24 -4.53 99.93 47.26 -5.35 100.24 47.74 -4.58 97.71 47.94 -5.74 97.84 48.29 -3.69 98.92 47.80 -3.07 99.27 49.17 3 0 5.31-999 ?-999 ?-999 ? CA MLZ C 129 mHIS^C 25 -4.04 96.55 47.60 -3.13 96.64 47.20 -3.99 94.51 48.84 -2.79 94.32 48.78 -4.71 95.28 47.78 -4.69 94.47 46.49 3 0 5.83-999 ?-999 ?-999 ? N MLZ C 129 mMETC 26 -4.75 94.06 49.81 -5.73 94.21 49.67 -4.63 91.92 50.91 -5.78 91.56 51.19 -4.21 93.40 50.96 -4.73 94.07 52.21 2 0 -4.97-999 ?-999 ?-999 ? CL CL C 144s mLEU^C 27 -3.67 91.07 50.54 -2.81 91.51 50.30 -3.70 89.06 51.89 -2.62 89.18 52.46 -3.88 89.62 50.50 -2.92 88.96 49.54 3 0 6.87-999 ?-999 ?-999 ? CL CL C 144 mASN^C 28 -4.76 88.46 52.41 -5.54 88.42 51.79 -4.76 86.37 53.70 -5.68 85.77 53.10 -4.77 87.91 53.77 -6.06 88.35 54.50 2 0 6.31-999 ?-999 ?-999 ? CL CL C 144s mLEU^C 29 -3.77 85.73 54.30 -3.02 86.32 54.59 -3.95 84.07 56.01 -3.07 84.44 56.79 -3.79 84.28 54.51 -2.52 83.62 53.99 3 0 9.12-999 ?-999 ?-999 ? CH1 MLY B 135 mVAL^C 30 -5.06 83.50 56.46 -5.70 83.18 55.77 -5.47 81.97 58.40 -6.34 81.24 57.88 -5.27 83.40 57.91 -6.48 84.21 58.39 3 0 8.31-999 ?-999 ?-999 ? CH1 MLY B 135 mARG^C 31 -4.68 81.57 59.39 -3.99 82.24 59.67 -5.36 80.48 61.42 -4.73 81.17 62.21 -4.83 80.28 60.01 -3.49 79.55 60.06 2 0 10.92-999 ?-999 ?-999 ? CH1 MLY B 135 mLEU^C 32 -6.51 79.89 61.72 -6.89 79.31 61.00 -6.77 79.07 64.06 -6.54 77.90 63.76 -7.15 80.10 63.00 -8.67 80.10 62.81 3 0 11.02-999 ?-999 ?-999 ? CD MLY B 135 mARG.C 33 -6.74 79.51 65.32 -6.81 80.50 65.41 -7.85 77.76 66.60 -8.96 78.27 66.41 -6.60 78.59 66.44 -6.43 79.35 67.74 2 0 11.99-999 ?-999 ?-999 ? O MLZ C 114 mPRO.C 34 -7.70 76.50 66.96 -6.75 76.16 66.93 -9.57 76.40 68.51 -10.78 76.67 68.44 -8.87 75.71 67.36 -8.28 74.38 67.83 3 0 14.41-999 ?-999 ?-999 ? O MLZ C 114 mARG.C 35 -8.80 76.71 69.56 -7.85 76.40 69.48 -8.75 78.86 70.75 -7.54 79.05 70.66 -9.33 77.43 70.72 -9.07 76.65 72.05 2 0 12.43-999 ?-999 ?-999 ? O MLZ C 114 mALA.C 36 -9.64 79.86 70.84 -10.59 79.55 70.86 -8.45 81.56 72.20 -8.82 81.10 73.27 -9.24 81.26 70.91 -10.47 82.16 70.81 2 0 8.62-999 ?-999 ?-999 ? O MLZ C 114 mALA.C 37 -7.37 82.34 72.08 -7.20 82.62 71.13 -6.74 84.20 73.65 -5.94 85.08 73.33 -6.51 82.74 73.21 -5.03 82.52 72.86 2 0 7.91-999 ?-999 ?-999 ? O MLZ C 114 mTYR.C 38 -7.82 84.44 74.37 -8.46 83.68 74.43 -7.27 85.84 76.36 -7.13 84.84 77.07 -8.03 85.74 75.01 -9.50 85.97 75.30 3 0 6.29-999 ?-999 ?-999 ? O MLZ C 114 mPRO.C 39 -6.84 87.07 76.74 -6.96 87.78 76.05 -7.10 86.77 79.19 -6.59 86.10 80.09 -6.24 87.32 78.06 -6.18 88.84 78.16 3 0 8.50-999 ?-999 ?-999 ? O MLZ C 114 mASP.C 40 -8.40 87.03 79.13 -8.67 87.55 78.32 -9.65 85.06 80.17 -10.55 84.62 80.87 -9.33 86.57 80.18 -10.62 87.43 80.17 2 0 10.50-999 ?-999 ?-999 ? O MLZ C 114 mGLY.C 41 -8.96 84.27 79.36 -8.33 84.77 78.76 -10.44 82.22 78.88 -10.60 81.00 78.85 -9.11 82.81 79.35-999.99-999.99-999.99 1 0 11.52-999 ?-999 ?-999 ? O MLZ C 114 mARG.C 42 -11.39 83.07 78.47 -11.10 84.03 78.48 -12.66 81.62 76.91 -11.76 81.69 76.08 -12.73 82.62 78.07 -13.66 83.82 77.80 2 0 11.48-999 ?-999 ?-999 ? O MLZ C 114 mGLU.C 43 -13.59 80.69 76.89 -14.30 80.82 77.58 -14.47 79.91 74.75 -15.69 80.07 74.89 -13.59 79.58 75.96 -14.09 78.30 76.67 2 0 12.82-999 ?-999 ?-999 ? O MLZ C 114 mTHR.C 44 -13.85 80.08 73.58 -12.86 80.18 73.67 -13.64 79.57 71.22 -12.45 79.43 71.44 -14.57 80.11 72.30 -15.05 81.53 71.86 2 0 11.68-999 ?-999 ?-999 ? O MLZ C 114 mTHR~C 45 -14.18 79.24 70.06 -15.17 79.34 70.01 -12.63 79.97 68.26 -13.06 81.11 68.37 -13.32 78.78 68.97 -14.12 77.95 67.94 2 0 12.14-999 ?-999 ?-999 ? O MLZ C 114 mGLY~C 46 -11.53 79.71 67.57 -11.18 78.77 67.67 -11.86 81.32 65.72 -11.86 82.51 65.51 -10.91 80.74 66.75-999.99-999.99-999.99 1 0 10.04-999 ?-999 ?-999 ? O MLZ C 114 mALA~C 47 -12.68 80.48 65.09 -12.51 79.52 65.31 -14.69 81.90 64.82 -14.99 82.97 64.26 -13.73 80.92 64.16 -14.51 79.74 63.61 2 0 8.62-999 ?-999 ?-999 ? CD MLY B 135 mGLU~C 48 -15.17 81.56 66.00 -14.87 80.67 66.35 -15.43 83.83 66.94 -16.06 84.86 66.72 -16.08 82.45 66.68 -16.60 81.80 67.97 2 0 10.42-999 ?-999 ?-999 ? CD MLY B 135 mALA~C 49 -14.17 83.84 67.38 -13.76 82.94 67.48 -13.17 85.88 66.42 -13.31 87.08 66.39 -13.48 85.10 67.69 -12.20 84.83 68.50 2 0 7.37-999 ?-999 ?-999 ? O MLZ C 114 mTYR~C 50 -12.76 85.19 65.37 -12.62 84.21 65.53 -13.81 86.43 63.52 -13.79 87.48 62.92 -12.53 85.83 64.09 -11.86 84.89 63.08 3 0 7.63-999 ?-999 ?-999 ? CE MLY B 135 mALA~C 51 -14.93 85.75 63.71 -14.79 84.85 64.12 -16.48 87.60 64.07 -16.81 88.61 63.45 -16.25 86.28 63.34 -17.35 85.28 63.69 2 0 6.79-999 ?-999 ?-999 ? CE MLY B 135 mALA~C 52 -16.29 87.59 65.38 -16.00 86.72 65.76 -15.62 89.95 65.61 -16.11 91.06 65.40 -16.51 88.80 66.17 -16.23 88.55 67.66 2 0 8.58-999 ?-999 ?-999 ? C MLZ C 114 mTYR~C 53 -14.34 89.68 65.33 -14.06 88.76 65.60 -14.08 91.27 63.45 -14.22 92.50 63.33 -13.44 90.65 64.70 -12.14 89.96 64.30 3 0 -6.77-999 ?-999 ?-999 ? C MLZ C 114s mGLY~C 54 -14.48 90.37 62.55 -14.24 89.42 62.78 -16.45 91.59 61.59 -16.56 92.65 61.01 -15.22 90.72 61.35-999.99-999.99-999.99 1 0 6.00-999 ?-999 ?-999 ? CH2 MLY B 135 mARG~C 55 -17.39 91.17 62.43 -17.17 90.33 62.94 -18.44 93.26 63.32 -19.27 94.17 63.18 -18.62 91.95 62.55 -19.84 91.10 63.02 2 0 8.78-999 ?-999 ?-999 ? CE MLY B 135 mASP~C 56 -17.37 93.40 64.10 -16.78 92.59 64.17 -16.23 95.59 63.94 -16.31 96.80 64.09 -17.10 94.66 64.77 -16.40 94.43 66.11 2 0 9.34-999 ?-999 ?-999 ? C20 PE8 C 148 mSER~C 57 -15.37 95.03 63.09 -15.40 94.03 63.07 -15.07 96.23 60.90 -14.69 97.23 60.31 -14.48 95.85 62.27 -13.11 95.18 62.09 2 0 6.03-999 ?-999 ?-999 ? C21 PE8 C 148 mGLY~C 58 -16.00 95.41 60.41 -16.17 94.61 60.97 -17.14 97.12 58.92 -16.81 97.71 57.92 -16.70 95.68 59.15-999.99-999.99-999.99 1 0 5.12-999 ?-999 ?-999 ? O25 PE8 C 148 mPRO~C 59 -17.88 97.70 59.86 -18.06 97.16 60.69 -17.25 100.06 59.44 -17.41 101.02 58.71 -18.36 99.05 59.59 -19.22 99.39 60.82 3 0 7.29-999 ?-999 ?-999 ? O25 PE8 C 148 mVAL~C 60 -16.15 99.86 60.14 -16.13 99.01 60.66 -14.41 100.76 58.77 -14.16 101.76 58.10 -15.08 100.84 60.11 -14.03 100.61 61.21 3 0 7.89-999 ?-999 ?-999 ? C21 PE8 C 148 mSER~C 61 -14.12 99.54 58.36 -14.32 98.82 59.03 -14.41 99.94 55.93 -13.89 100.61 55.04 -13.57 99.31 57.04 -13.48 97.83 56.80 2 0 -4.99-999 ?-999 ?-999 ? O25 PE8 C 148s mGLU~C 62 -15.72 99.69 56.02 -15.99 99.22 56.86 -16.71 101.57 54.85 -16.74 102.10 53.75 -16.65 100.06 54.99 -18.02 99.51 55.35 2 0 5.09-999 ?-999 ?-999 ? O25 PE8 C 148 mARG~C 63 -16.72 102.23 55.99 -16.64 101.65 56.79 -15.67 104.35 55.38 -15.82 105.42 54.86 -16.84 103.67 56.07 -16.84 104.04 57.54 2 0 -8.74-999 ?-999 ?-999 ? O25 PE8 C 148s mLEU~C 64 -14.51 103.73 55.44 -14.56 102.85 55.91 -12.87 103.71 53.51 -11.81 104.01 53.01 -13.27 104.26 54.90 -12.15 104.00 55.88 3 0 8.15-999 ?-999 ?-999 ? N MLY C 67 mGLY.C 65 -13.73 102.94 52.88 -14.54 102.70 53.42 -13.01 101.07 51.35 -12.81 100.60 50.26 -13.50 102.51 51.50-999.99-999.99-999.99 1 0 5.43-999 ?-999 ?-999 ? N MLY C 67 mGLY.C 66 -12.80 100.37 52.45 -12.92 100.88 53.31 -13.53 98.13 51.72 -14.74 98.41 51.87 -12.43 98.97 52.37-999.99-999.99-999.99 1 0 2.42-999 ?-999 ?-999 ? N MLY C 67 mVAL.C 68 -13.88 93.77 50.34 -14.26 94.66 50.60 -13.62 92.33 48.51 -14.77 92.21 48.16 -13.34 92.51 49.97 -14.00 91.38 50.74 3 0 2.39-999 ?-999 ?-999 ? C MLY C 67 mVAL.C 69 -12.56 92.28 47.69 -11.67 92.35 48.14 -12.55 90.72 45.72 -12.90 90.42 44.62 -12.73 92.14 46.25 -11.78 93.04 45.49 3 0 -4.46-999 ?-999 ?-999 ? O MLY C 67s mTRP.C 70 -12.01 89.83 46.52 -11.68 90.22 47.39 -11.76 87.58 47.36 -11.12 87.98 48.32 -11.91 88.41 46.14 -10.70 88.15 45.24 3 0 4.72-999 ?-999 ?-999 ? C4 PG4 C 145 mGLN.C 71 -12.33 86.39 47.30 -12.75 86.18 46.42 -12.41 84.07 47.96 -13.15 83.79 47.04 -12.32 85.50 48.46 -13.50 85.83 49.37 2 0 7.07-999 ?-999 ?-999 ? CH1 MLY B 135 mGLY.C 72 -11.65 83.17 48.57 -11.10 83.54 49.32 -11.56 80.80 49.33 -11.01 81.12 50.37 -11.64 81.75 48.16-999.99-999.99-999.99 1 0 8.73-999 ?-999 ?-999 ? CH1 MLY B 135 mGLN.C 73 -12.15 79.63 49.16 -12.66 79.53 48.30 -10.86 77.71 49.84 -10.72 77.19 48.75 -12.07 78.58 50.15 -13.33 77.75 50.12 2 0 9.03-999 ?-999 ?-999 ? O1 PGE C 147 mPHE.C 74 -9.99 77.56 50.82 -10.25 78.01 51.67 -9.11 75.37 50.37 -9.91 74.82 51.08 -8.77 76.80 50.66 -7.95 76.91 51.94 3 0 6.52-999 ?-999 ?-999 ? O1 PGE C 147 mGLU.C 75 -8.55 74.78 49.31 -7.97 75.39 48.77 -7.46 72.54 49.04 -7.47 71.39 49.41 -8.75 73.37 49.00 -9.44 73.23 47.62 2 0 -5.14-999 ?-999 ?-999 ? O1 PGE C 147s mLEU.C 76 -6.34 73.10 48.63 -6.44 74.05 48.33 -3.88 73.21 48.47 -3.89 74.18 47.70 -5.08 72.32 48.62 -5.07 71.34 47.47 3 0 4.89-999 ?-999 ?-999 ? C2 PGE C 147 mMETC 77 -2.81 72.86 49.21 -3.01 72.21 49.93 -0.84 72.52 47.89 -0.28 71.50 48.21 -1.47 73.42 48.94 -0.64 73.44 50.22 2 0 7.09-999 ?-999 ?-999 ? C2 PGE C 147 mLEU.C 78 -0.98 72.88 46.61 -1.43 73.77 46.48 1.03 72.10 45.43 1.69 71.09 45.18 -0.49 72.02 45.53 -1.13 72.41 44.19 3 0 8.02-999 ?-999 ?-999 ? C12 PE8 B 148 mILE.C 79 1.58 73.31 45.60 0.92 74.06 45.65 3.29 74.29 46.96 2.81 75.42 47.13 3.02 73.49 45.72 3.66 74.25 44.53 3 0 -7.19-999 ?-999 ?-999 ? C12 PE8 B 148s mGLY.C 80 4.09 73.71 47.82 4.53 72.88 47.48 4.43 73.13 50.12 4.25 71.97 49.77 4.31 74.26 49.15-999.99-999.99-999.99 1 0 7.77-999 ?-999 ?-999 ? O2 GOL B 149 mPRO.C 81 4.68 73.43 51.37 4.83 74.41 51.52 3.37 71.97 52.88 2.53 72.81 53.04 4.74 72.40 52.41 5.45 73.13 53.54 3 0 6.83-999 ?-999 ?-999 ? C2 GOL B 149 mGLN.C 82 3.14 70.70 53.14 3.92 70.08 53.02 1.33 70.85 54.93 0.14 70.93 55.19 1.78 70.31 53.57 1.56 68.81 53.48 2 0 8.27-999 ?-999 ?-999 ? C2 PGE C 147 mASP.C 83 2.26 71.23 55.79 3.20 71.06 55.51 1.28 73.28 56.86 0.65 73.81 57.78 1.87 71.86 57.05 3.02 71.86 58.06 2 0 9.51-999 ?-999 ?-999 ? C2 PGE C 147 mGLU.C 84 1.46 73.91 55.71 2.07 73.44 55.06 -0.65 74.94 55.00 -0.89 74.24 54.02 0.79 75.19 55.45 1.51 76.03 54.40 2 0 9.23-999 ?-999 ?-999 ? C2 PGE C 147 mHIS.C 85 -1.59 75.47 55.77 -1.26 75.81 56.65 -3.57 76.82 55.92 -3.07 77.35 56.88 -2.97 75.55 55.34 -3.76 74.29 55.72 3 0 6.86-999 ?-999 ?-999 ? C1 PGE C 147 mTRP.C 86 -4.60 77.32 55.27 -4.93 76.76 54.51 -6.69 78.39 55.70 -7.25 77.67 54.89 -5.19 78.58 55.64 -4.83 79.63 54.61 3 0 8.57-999 ?-999 ?-999 ? C1 PGE C 147 mASP.C 87 -7.31 79.00 56.70 -6.71 79.55 57.28 -9.48 80.00 56.20 -10.59 79.80 55.75 -8.74 78.89 56.94 -9.03 79.00 58.44 2 0 8.61-999 ?-999 ?-999 ? CH1 MLY B 135 mHIS^C 88 -8.87 81.18 56.10 -7.98 81.25 56.56 -8.44 82.81 54.37 -7.29 83.02 54.73 -9.46 82.28 55.36 -9.85 83.39 56.30 3 0 5.22-999 ?-999 ?-999 ? CH1 MLY B 135 mVAL^C 89 -8.87 83.03 53.13 -9.82 82.78 52.96 -8.81 84.60 51.33 -9.77 84.25 50.70 -8.00 83.59 52.13 -7.41 82.49 51.21 3 0 6.36-999 ?-999 ?-999 ? CH1 MLY B 135 mPHE^C 90 -8.40 85.86 51.37 -7.56 85.98 51.91 -8.17 88.14 50.41 -7.07 88.26 51.02 -9.10 86.96 50.68 -10.31 87.48 51.50 3 0 5.94-999 ?-999 ?-999 ? CH1 MLY B 135 mILE^C 91 -8.68 89.01 49.53 -9.54 88.72 49.12 -8.98 91.38 49.52 -10.13 91.38 49.06 -8.03 90.26 49.20 -7.63 90.34 47.70 3 0 6.21-999 ?-999 ?-999 ? O MLY C 67 mALA^C 92 -8.50 92.34 50.32 -7.56 92.16 50.62 -8.62 94.64 49.92 -7.40 94.75 49.89 -9.27 93.54 50.71 -9.15 93.80 52.25 2 0 3.33-999 ?-999 ?-999 ? O MLY C 67 mGLU^C 93 -9.42 95.47 49.27 -10.37 95.19 49.26 -9.18 97.90 49.52 -10.25 98.00 50.10 -8.91 96.70 48.63 -9.62 96.90 47.30 2 0 -3.80-999 ?-999 ?-999 ? O MLY C 67s mTYR^C 94 -8.24 98.84 49.61 -7.36 98.57 49.21 -8.08 101.18 49.25 -7.25 100.93 48.43 -8.49 100.13 50.25 -7.71 100.26 51.55 3 0 5.57-999 ?-999 ?-999 ? N MLY C 67s mPRO.C 95 -8.69 102.36 49.30 -9.28 102.55 50.08 -7.11 103.99 48.34 -6.62 104.64 47.40 -8.44 103.28 48.20 -9.63 104.24 48.29 3 0 7.41-999 ?-999 ?-999 ? NZ MLY C 67 mSER~C 96 -6.53 103.88 49.53 -7.00 103.29 50.19 -4.67 103.93 51.02 -5.34 103.21 51.76 -5.29 104.57 49.79 -5.55 106.05 50.12 2 0 10.53-999 ?-999 ?-999 ? CA MLZ C 129 mVAL~C 97 -3.38 104.21 51.21 -2.93 104.72 50.47 -3.31 104.55 53.58 -3.51 103.95 54.62 -2.69 103.83 52.38 -1.20 104.16 52.28 3 0 10.68-999 ?-999 ?-999 ? O3 SO4 C 143 mALA~C 98 -3.65 105.81 53.41 -3.50 106.15 52.48 -5.52 106.00 54.97 -5.81 106.05 56.17 -4.20 106.61 54.48 -4.36 108.09 54.06 2 0 8.08-999 ?-999 ?-999 ? O3 SO4 C 143 mALA~C 99 -6.30 105.41 54.07 -5.95 105.37 53.13 -7.31 103.73 55.46 -7.99 103.59 56.47 -7.58 104.86 54.49 -8.41 104.39 53.32 2 0 10.15-999 ?-999 ?-999 ? N MLY C 67 mPHE~C 100 -6.30 102.93 55.15 -5.79 103.20 54.33 -5.42 102.18 57.28 -5.71 101.53 58.28 -5.99 101.78 55.93 -4.96 100.92 55.19 3 0 8.15-999 ?-999 ?-999 ? CL CL C 144 mVAL~C 101 -4.61 103.23 57.32 -4.41 103.64 56.43 -5.22 104.25 59.48 -5.28 103.99 60.71 -4.07 103.71 58.59 -2.95 104.74 58.37 3 0 8.24-999 ?-999 ?-999 ? O1 PE8 C 148 mGLU~C 102 -6.16 104.94 58.87 -6.07 105.02 57.87 -8.04 104.41 60.29 -8.46 104.53 61.44 -7.23 105.52 59.63 -8.10 106.43 58.75 2 0 8.09-999 ?-999 ?-999 ? O1 SO4 C 143 mMETC 103 -8.25 103.32 59.56 -7.87 103.36 58.64 -8.25 101.58 61.30 -8.84 101.23 62.33 -8.98 102.17 60.10 -9.12 101.08 59.04 2 0 8.78-999 ?-999 ?-999 ? C21 PE8 C 148 mILE~C 104 -6.95 101.44 61.13 -6.60 101.77 60.26 -6.12 101.75 63.41 -5.93 101.26 64.52 -6.13 100.86 62.17 -4.71 100.60 61.61 3 0 5.77-999 ?-999 ?-999 ? O10 PE8 C 148 mARG~C 105 -6.32 103.05 63.23 -6.46 103.33 62.28 -7.65 104.14 65.01 -7.72 104.64 66.11 -6.31 103.95 64.36 -5.78 105.31 63.95 2 0 -6.98-999 ?-999 ?-999 ? O1 PE8 C 148s mASP~C 106 -8.70 103.71 64.33 -8.49 103.23 63.48 -10.31 103.18 66.14 -10.03 101.99 66.22 -10.04 103.95 64.82 -11.06 103.55 63.77 2 0 10.40-999 ?-999 ?-999 ? O1 PE8 C 148 mPRO~C 107 -10.86 103.86 67.15 -11.10 104.81 66.96 -11.97 102.00 68.37 -11.72 101.03 69.10 -11.07 103.22 68.43 -11.70 104.32 69.30 3 0 9.34-999 ?-999 ?-999 ? CE MLZ C 114 mVAL~C 108 -12.99 102.03 67.53 -13.14 102.88 67.04 -12.97 99.69 66.77 -13.13 98.56 67.20 -13.79 100.83 67.38 -15.05 101.08 66.56 3 0 9.38-999 ?-999 ?-999 ? N MLZ C 114 mTYR~C 109 -12.11 99.99 65.80 -12.11 100.95 65.53 -10.25 98.44 66.20 -10.02 97.26 66.27 -11.24 98.95 65.21 -10.46 99.42 63.97 3 0 -7.38-999 ?-999 ?-999 ? N MLZ C 114s mARG~C 110 -9.64 99.35 66.96 -9.94 100.28 66.79 -9.17 97.99 69.00 -8.40 97.20 69.55 -8.63 98.98 67.96 -8.07 100.23 68.64 2 0 -5.92-999 ?-999 ?-999 ? N MLZ C 114s mGLU~C 111 -10.48 98.04 69.28 -10.94 98.82 68.85 -11.44 95.73 69.33 -11.23 94.61 69.81 -11.14 97.02 70.13 -12.48 97.51 70.73 2 0 4.28-999 ?-999 ?-999 ? CD MLZ C 114 mALA~C 112 -11.96 95.88 68.13 -12.09 96.83 67.85 -11.10 93.81 67.10 -11.22 92.58 67.15 -12.31 94.71 67.32 -12.91 95.14 66.01 2 0 4.30-999 ?-999 ?-999 ? N MLZ C 114 mVAL~C 113 -9.94 94.42 66.91 -9.96 95.41 67.02 -8.28 92.78 67.74 -7.59 91.79 67.54 -8.75 93.66 66.57 -7.59 94.58 66.06 3 0 2.44-999 ?-999 ?-999 ? N MLZ C 114 mHIS~C 115 -10.08 90.74 69.04 -9.75 91.64 69.31 -9.64 88.74 67.63 -9.45 87.54 67.67 -10.57 89.41 68.65 -11.99 89.48 68.11 3 0 2.41-999 ?-999 ?-999 ? C MLZ C 114 mARG~C 116 -9.07 89.50 66.71 -9.31 90.47 66.75 -6.99 88.31 66.46 -6.56 87.19 66.20 -8.18 88.89 65.72 -7.70 89.90 64.67 2 0 4.60-999 ?-999 ?-999 ? C MLZ C 114 mGLN~C 117 -6.49 89.09 67.41 -6.98 89.95 67.53 -5.57 87.39 68.90 -4.67 86.59 69.01 -5.33 88.70 68.19 -4.93 89.80 69.18 2 0 3.88-999 ?-999 ?-999 ? O MLZ C 114 mALA~C 118 -6.79 87.19 69.38 -7.41 87.96 69.24 -7.38 84.79 69.08 -7.16 83.63 69.46 -7.16 85.94 70.06 -8.41 86.17 70.90 2 0 4.08-999 ?-999 ?-999 ? O MLZ C 114 mALA~C 119 -7.82 85.11 67.86 -7.83 86.09 67.66 -7.09 83.45 66.14 -7.13 82.25 65.84 -8.25 84.08 66.89 -9.22 84.66 65.88 2 0 6.64-999 ?-999 ?-999 ? O MLZ C 114 mVAL^C 120 -6.09 84.28 65.80 -6.03 85.13 66.31 -3.99 83.12 65.28 -3.31 83.56 66.19 -5.18 83.90 64.73 -4.74 85.12 63.91 3 0 8.71-999 ?-999 ?-999 ? O MLZ C 114 mGLU^C 121 -3.76 81.95 64.71 -4.44 81.67 64.04 -1.37 81.56 64.26 -0.25 81.54 64.79 -2.60 81.15 65.06 -2.91 79.68 64.79 2 0 10.14-999 ?-999 ?-999 ? C3 GOL C 149 mASP^C 122 -1.58 81.90 63.00 -2.54 81.82 62.74 -1.21 82.96 60.90 -2.33 82.60 60.60 -0.51 82.34 62.08 0.27 81.12 61.60 2 0 8.24-999 ?-999 ?-999 ? C3 GOL C 149 mSER^C 123 -0.56 83.93 60.26 0.36 84.11 60.63 -0.12 85.31 58.29 1.00 85.49 58.72 -1.16 84.64 59.13 -2.11 85.73 59.60 2 0 9.52-999 ?-999 ?-999 ? C15 PE8 C 148 mARG^C 124 -0.53 85.69 57.09 -1.39 85.29 56.81 -0.69 87.73 55.84 -1.88 87.51 55.64 0.22 86.62 56.26 0.72 85.93 55.02 2 0 9.37-999 ?-999 ?-999 ? C15 PE8 C 148 mLEU^C 125 -0.14 88.94 55.75 0.80 88.99 56.09 0.15 90.70 54.26 1.11 91.29 54.70 -0.85 90.07 55.19 -1.29 91.04 56.29 3 0 6.99-999 ?-999 ?-999 ? CL CL C 144 mILE^C 126 -0.08 90.52 52.97 -0.95 90.05 52.77 0.24 92.12 51.21 -0.92 92.07 50.76 0.83 90.94 51.93 1.01 89.83 50.92 3 0 8.76-999 ?-999 ?-999 ? CL CL C 144 mARG^C 127 1.01 93.20 51.10 1.94 93.11 51.47 0.90 94.38 49.05 2.08 94.23 48.78 0.50 94.40 50.49 1.06 95.63 51.14 2 0 5.84-999 ?-999 ?-999 ? N MLZ C 129 mLEU^C 128 -0.07 94.59 48.14 -0.99 94.69 48.51 -0.35 95.86 46.04 -1.35 96.36 46.48 0.23 94.65 46.72 -0.28 93.40 46.04 3 0 2.41-999 ?-999 ?-999 ? N MLZ C 129 mPRO^C 130 -2.28 96.58 42.78 -1.80 97.02 43.54 -2.38 96.23 40.30 -2.06 97.36 40.03 -2.97 95.93 41.67 -4.39 96.54 41.72 3 0 2.44-999 ?-999 ?-999 ? C MLZ C 129 mLEU.C 131 -2.27 95.22 39.45 -2.52 94.34 39.87 -2.96 94.99 37.09 -3.81 94.22 37.44 -1.84 95.36 38.05 -0.64 94.47 37.78 3 0 4.48-999 ?-999 ?-999 ? O MLZ C 129 mLYS.C 132 -2.96 95.55 35.89 -2.35 96.34 35.80 -3.36 93.59 34.53 -2.20 93.41 34.17 -3.83 95.01 34.81 -3.74 95.82 33.51 2 0 6.56-999 ?-999 ?-999 ? O MLY C 135 mPRO.C 133 -4.23 92.56 34.72 -5.13 92.83 35.07 -3.35 90.91 32.95 -4.01 90.22 32.17 -3.83 91.16 34.41 -5.10 90.34 34.73 3 0 5.35-999 ?-999 ?-999 ? N MLY C 135 mGLY.C 134 -2.23 91.54 32.61 -2.03 92.27 33.26 0.03 91.74 31.92 0.21 92.96 32.14 -1.36 91.26 31.44-999.99-999.99-999.99 1 0 2.48-999 ?-999 ?-999 ? N MLY C 135 mMETD 1 -17.08 85.68 7.48 -16.73 86.34 8.15 -18.59 85.35 5.50 -19.58 85.98 5.92 -17.61 84.69 6.49 -18.28 83.46 7.17 2 0 8.63-999 ?-999 ?-999 ? C3 GOL D 147 mTHR.D 2 -18.28 85.22 4.19 -17.29 85.14 4.03 -19.91 83.77 2.99 -19.56 82.97 2.12 -19.31 85.21 3.09 -18.78 85.74 1.68 2 0 -5.78-999 ?-999 ?-999 ? C3 GOL D 147s mGLY.D 3 -20.81 83.46 3.92 -21.04 84.19 4.55 -22.78 82.03 3.36 -23.26 82.91 2.68 -21.40 82.14 3.97-999.99-999.99-999.99 1 0 4.87-999 ?-999 ?-999 ? C3 GOL D 147 mHIS.D 4 -23.42 80.92 3.64 -22.96 80.33 4.30 -25.79 80.98 3.99 -25.85 80.48 5.10 -24.69 80.61 3.04 -24.76 79.12 2.70 3 0 4.63-999 ?-999 ?-999 ? C1 GOL D 147 mILE.D 5 -26.66 81.85 3.51 -26.52 82.06 2.54 -29.05 82.00 3.76 -29.90 81.62 4.51 -27.71 82.44 4.29 -27.59 83.95 4.24 3 0 7.09-999 ?-999 ?-999 ? C1 GOL D 147 mASP.D 6 -29.21 82.05 2.45 -28.41 82.36 1.94 -30.38 80.49 0.90 -29.33 80.14 0.45 -30.49 81.67 1.83 -31.03 82.87 1.04 2 0 -4.98-999 ?-999 ?-999 ? O10 2PE D 146s mPRO.D 7 -31.49 79.83 0.62 -32.30 80.11 1.14 -31.50 79.40 -1.77 -32.02 80.48 -1.92 -31.46 78.79 -0.38 -32.74 78.02 -0.10 3 0 -5.11-999 ?-999 ?-999 ? O4 2PE D 146s mTHR~D 8 -30.94 78.71 -2.76 -30.45 77.89 -2.48 -32.41 78.70 -4.72 -33.04 77.76 -4.25 -31.07 79.17 -4.14 -29.94 78.65 -5.03 2 0 4.97-999 ?-999 ?-999 ? C5 2PE D 146 mLYS~D 9 -32.87 79.39 -5.76 -32.29 80.13 -6.09 -34.14 77.57 -6.91 -35.10 76.83 -6.80 -34.17 79.01 -6.33 -34.69 80.08 -7.34 2 0 4.39-999 ?-999 ?-999 ? C3 2PE D 146 mGLU~D 10 -33.02 77.18 -7.50 -32.28 77.84 -7.48 -33.06 74.74 -7.09 -33.78 73.75 -7.30 -32.94 75.85 -8.12 -31.62 75.71 -8.85 2 0 7.86-999 ?-999 ?-999 ? C3 2PE D 146 mVAL~D 11 -32.34 74.91 -5.98 -31.81 75.76 -5.95 -33.68 73.90 -4.17 -34.17 72.83 -3.80 -32.35 73.93 -4.89 -31.19 74.22 -3.90 3 0 8.16-999 ?-999 ?-999 ? O4 2PE D 146 mPHE~D 12 -34.32 75.05 -3.99 -33.82 75.87 -4.24 -36.64 74.28 -4.36 -37.61 73.66 -3.90 -35.67 75.00 -3.43 -36.18 76.40 -3.11 3 0 5.71-999 ?-999 ?-999 ? C3 2PE D 146 mALA~D 13 -36.39 74.34 -5.67 -35.60 74.90 -5.92 -37.06 72.09 -6.38 -38.04 71.35 -6.34 -37.24 73.61 -6.62 -36.93 73.99 -8.06 2 0 7.84-999 ?-999 ?-999 ? C3 2PE D 146 mGLN~D 14 -35.82 71.66 -6.16 -35.11 72.36 -6.28 -36.23 69.85 -4.50 -36.62 68.69 -4.39 -35.52 70.30 -5.80 -34.01 70.11 -5.62 2 0 6.36-999 ?-999 ?-999 ? C3 PGE A 147 mPHE~D 15 -36.33 70.76 -3.53 -35.92 71.64 -3.75 -38.46 70.16 -2.50 -38.95 69.13 -2.07 -36.99 70.48 -2.25 -36.81 71.70 -1.34 3 0 8.13-999 ?-999 ?-999 ? C3 PGE A 147 mARG~D 16 -39.15 71.05 -3.21 -38.64 71.88 -3.43 -40.68 69.59 -4.46 -41.65 68.85 -4.32 -40.53 70.84 -3.61 -41.04 72.05 -4.43 2 0 -10.10-999 ?-999 ?-999 ? O1 2PE D 146s mALA~D 17 -39.71 69.33 -5.33 -38.95 69.98 -5.28 -39.90 66.82 -5.53 -40.60 65.91 -5.96 -39.79 68.17 -6.28 -38.60 68.14 -7.20 2 0 8.84-999 ?-999 ?-999 ? C2 PGE A 147 mASN~D 18 -39.20 66.73 -4.39 -38.66 67.54 -4.15 -40.27 65.68 -2.50 -39.98 66.05 -1.35 -39.21 65.56 -3.59 -37.88 65.32 -2.95 2 0 8.34-999 ?-999 ?-999 ? C3 PGE A 147 mASP.D 19 -41.50 65.36 -2.87 -41.57 64.93 -3.77 -43.19 64.36 -1.39 -44.37 64.27 -1.15 -42.64 65.63 -2.00 -43.72 66.33 -2.80 2 0 -12.05-999 ?-999 ?-999 ? C3 PGE A 147s mARG.D 20 -42.34 63.40 -1.12 -41.40 63.64 -1.33 -43.50 62.35 0.76 -43.13 63.21 1.55 -42.79 62.11 -0.56 -41.61 61.12 -0.40 2 0 12.68-999 ?-999 ?-999 ? O4 PGE A 147 mGLU.D 21 -44.54 61.56 0.99 -44.74 60.89 0.27 -44.43 61.30 3.40 -43.65 60.32 3.34 -45.31 61.70 2.20 -46.58 60.84 2.15 2 0 -12.30-999 ?-999 ?-999 ? O4 PEG D 145s mGLY.D 22 -44.55 62.11 4.46 -45.10 62.93 4.30 -43.26 63.02 6.28 -43.04 63.97 5.57 -43.93 61.79 5.73-999.99-999.99-999.99 1 0 9.04-999 ?-999 ?-999 ? C3 PEG D 145 mPRO.D 23 -42.99 63.04 7.56 -43.27 62.22 8.06 -41.00 64.35 7.58 -40.40 63.39 7.07 -42.36 64.15 8.18 -42.17 63.68 9.64 3 0 8.60-999 ?-999 ?-999 ? CE MLY D 67 mILE^D 24 -40.55 65.59 7.67 -41.22 66.23 8.06 -38.65 66.64 8.52 -39.35 67.31 9.27 -39.26 66.02 7.27 -39.28 67.04 6.13 3 0 9.56-999 ?-999 ?-999 ? O MLY D 67 mHIS^D 25 -37.38 66.35 8.76 -37.00 65.67 8.13 -35.60 67.86 9.19 -34.90 67.48 8.24 -36.60 66.94 9.82 -35.88 65.88 10.63 3 0 7.72-999 ?-999 ?-999 ? O MLY D 67 mMETD 26 -35.55 69.07 9.72 -36.16 69.19 10.51 -33.66 70.40 10.29 -33.93 71.00 11.34 -34.73 70.12 9.23 -35.58 71.35 9.00 2 0 -5.01-999 ?-999 ?-999 ? CL CL D 143s mLEU^D 27 -32.45 69.95 10.00 -32.40 69.43 9.15 -30.72 71.56 10.51 -30.32 71.76 9.34 -31.30 70.20 10.88 -30.26 69.11 10.73 3 0 6.94-999 ?-999 ?-999 ? CL CL D 143 mASN^D 28 -30.76 72.49 11.46 -31.16 72.17 12.32 -28.91 74.03 12.01 -28.82 73.78 13.22 -30.26 73.85 11.28 -31.24 74.87 11.89 2 0 6.37-999 ?-999 ?-999 ? CL CL D 143s mLEU^D 29 -27.89 74.50 11.31 -28.04 74.52 10.32 -26.49 76.44 11.68 -26.33 76.84 10.55 -26.65 74.93 11.95 -25.48 74.16 11.37 3 0 9.16-999 ?-999 ?-999 ? CH1 MLY A 135 mVAL^D 30 -26.56 77.29 12.70 -26.60 76.87 13.60 -25.43 79.47 13.14 -25.34 79.41 14.38 -26.56 78.72 12.45 -27.87 79.36 12.97 3 0 8.37-999 ?-999 ?-999 ? CH1 MLY A 135 mARG^D 31 -24.59 80.18 12.37 -24.74 80.07 11.38 -24.05 82.47 12.79 -24.31 82.95 11.69 -23.56 81.05 12.92 -22.23 80.86 12.18 2 0 10.26-999 ?-999 ?-999 ? OH7 1PE B 150 mLEU^D 32 -24.23 83.16 13.90 -23.93 82.69 14.73 -23.71 85.56 13.68 -22.59 85.40 14.15 -24.81 84.50 13.87 -25.57 84.78 15.16 3 0 11.10-999 ?-999 ?-999 ? CH1 MLY A 135 mARG.D 33 -24.03 86.66 13.00 -24.95 86.68 12.61 -23.05 88.55 14.14 -24.07 88.64 14.80 -23.05 87.71 12.87 -23.18 88.50 11.55 2 0 12.97-999 ?-999 ?-999 ? OH7 1PE B 150 mPRO.D 34 -21.89 89.05 14.55 -21.10 88.78 13.99 -22.74 91.11 15.63 -23.56 91.35 16.52 -21.82 89.91 15.75 -20.36 90.38 15.77 3 0 12.72-999 ?-999 ?-999 ? OH7 1PE B 150 mARG.D 35 -22.61 91.83 14.52 -21.86 91.55 13.91 -24.44 92.56 13.06 -23.98 92.17 12.00 -23.51 92.95 14.23 -22.72 94.26 13.97 2 0 16.50-999 ?-999 ?-999 ? OH7 1PE B 150 mALA.D 36 -25.74 92.68 13.29 -25.95 92.96 14.23 -26.64 93.38 11.06 -26.45 94.58 11.21 -26.77 92.45 12.28 -28.15 92.58 12.90 2 0 16.20-999 ?-999 ?-999 ? CE MLY A 135 mALA.D 37 -26.74 92.81 9.87 -26.90 91.82 9.92 -28.01 93.76 7.99 -28.40 93.09 7.03 -26.64 93.53 8.61 -25.72 92.76 7.63 2 0 15.16-999 ?-999 ?-999 ? O1 GOL D 147 mTYR.D 38 -28.76 94.70 8.55 -28.39 95.05 9.41 -29.73 96.17 6.80 -28.69 96.82 6.82 -30.02 95.17 7.95 -30.88 95.87 8.99 3 0 14.65-999 ?-999 ?-999 ? C9 2PE D 146 mPRO.D 39 -30.66 96.29 5.82 -31.44 95.68 5.91 -30.58 98.70 5.23 -29.72 99.53 4.90 -30.49 97.25 4.73 -31.65 96.92 3.78 3 0 14.98-999 ?-999 ?-999 ? C8 2PE D 146 mASP.D 40 -31.61 99.00 6.02 -32.35 98.33 6.02 -30.39 100.04 7.75 -29.98 98.91 8.01 -31.59 100.24 6.82 -32.95 100.50 7.54 2 0 18.15-999 ?-999 ?-999 ? C9 2PE D 146 mGLY.D 41 -29.76 101.09 8.22 -30.21 101.98 8.07 -28.55 100.31 10.30 -27.51 100.09 10.92 -28.49 100.88 8.90-999.99-999.99-999.99 1 0 20.31-999 ?-999 ?-999 ? C8 2PE D 146 mARG.D 42 -29.76 100.05 10.81 -30.48 99.99 10.13 -28.89 99.02 12.90 -28.39 98.06 12.32 -29.97 99.88 12.25 -31.35 99.31 12.56 2 0 20.57-999 ?-999 ?-999 ? C9 2PE D 146 mGLU.D 43 -28.53 99.37 14.12 -29.08 100.11 14.53 -28.05 97.81 15.85 -28.71 98.26 16.78 -27.45 98.73 14.80 -26.51 99.78 15.43 2 0 20.35-999 ?-999 ?-999 ? CG MLY A 135 mTHR.D 44 -27.87 96.51 15.66 -27.43 96.28 14.80 -27.48 94.25 16.53 -26.81 94.05 15.55 -28.30 95.53 16.66 -29.80 95.24 16.58 2 0 16.64-999 ?-999 ?-999 ? CG MLY A 135 mTHR~D 45 -27.49 93.42 17.55 -28.07 93.69 18.32 -27.38 91.15 16.62 -28.59 91.17 16.46 -26.69 92.19 17.49 -26.43 91.58 18.88 2 0 14.19-999 ?-999 ?-999 ? CG MLY A 135 mGLY~D 46 -26.60 90.25 16.04 -25.62 90.43 16.13 -28.15 88.32 16.17 -29.17 87.89 15.67 -27.16 89.12 15.33-999.99-999.99-999.99 1 0 12.21-999 ?-999 ?-999 ? CD MLY A 135 mALA~D 47 -27.83 88.13 17.45 -26.95 88.53 17.71 -30.02 88.11 18.56 -31.07 87.50 18.48 -28.68 87.42 18.40 -28.00 87.29 19.73 2 0 9.07-999 ?-999 ?-999 ? CG MLY A 135 mGLU~D 48 -29.99 89.41 18.75 -29.07 89.80 18.80 -32.07 90.00 17.57 -33.28 89.83 17.64 -31.22 90.16 18.85 -30.92 91.63 19.20 2 0 10.26-999 ?-999 ?-999 ? CG MLY A 135 mALA~D 49 -31.42 90.04 16.40 -30.43 90.16 16.49 -32.70 88.49 14.92 -33.80 88.32 14.44 -32.13 89.91 15.13 -31.19 90.29 13.98 2 0 11.13-999 ?-999 ?-999 ? CE MLY A 135 mTYR~D 50 -31.92 87.48 15.30 -31.03 87.74 15.65 -33.56 85.90 16.13 -34.52 85.25 15.76 -32.37 86.11 15.19 -31.21 85.13 15.44 3 0 7.70-999 ?-999 ?-999 ? CE MLY A 135 mALA~D 51 -33.50 86.47 17.33 -32.63 86.94 17.51 -35.88 87.00 17.63 -36.93 86.39 17.69 -34.62 86.43 18.27 -34.28 87.19 19.52 2 0 6.75-999 ?-999 ?-999 ? CG MLY A 135 mALA~D 52 -35.76 88.15 17.00 -34.85 88.55 17.00 -37.50 87.80 15.28 -38.71 87.60 15.20 -36.92 88.76 16.36 -36.55 90.11 15.77 2 0 9.88-999 ?-999 ?-999 ? CE MLY A 135 mTYR~D 53 -36.63 87.20 14.46 -35.68 87.49 14.60 -37.87 85.11 14.11 -38.98 84.79 13.65 -37.04 86.21 13.47 -35.80 85.59 12.83 3 0 -7.42-999 ?-999 ?-999 ? C21 2PE D 146s mGLY~D 54 -37.31 84.52 15.17 -36.37 84.82 15.35 -39.35 84.04 16.51 -40.37 83.45 16.31 -38.01 83.52 15.98-999.99-999.99-999.99 1 0 5.81-999 ?-999 ?-999 ? C23 2PE D 146 mARG~D 55 -39.29 85.16 17.20 -38.36 85.51 17.31 -41.58 85.85 16.72 -42.70 85.43 16.99 -40.46 85.82 17.74 -40.06 87.25 18.09 2 0 8.65-999 ?-999 ?-999 ? C23 2PE D 146 mASP~D 56 -41.27 86.33 15.53 -40.29 86.47 15.39 -42.65 85.44 13.62 -43.71 85.47 13.00 -42.28 86.61 14.52 -41.85 87.81 13.66 2 0 8.85-999 ?-999 ?-999 ? O22 2PE D 146 mSER~D 57 -41.78 84.43 13.51 -40.94 84.57 14.03 -42.70 82.09 13.46 -43.35 81.23 12.88 -42.08 83.25 12.68 -40.82 82.75 11.94 2 0 5.52-999 ?-999 ?-999 ? O22 2PE D 146 mGLY~D 58 -42.48 82.06 14.76 -41.92 82.82 15.10 -44.46 80.68 15.34 -44.79 79.53 15.09 -43.01 81.01 15.62-999.99-999.99-999.99 1 0 4.33-999 ?-999 ?-999 ? O28 2PE D 146 mPRO~D 59 -45.34 81.68 15.38 -44.97 82.59 15.53 -47.12 80.78 13.86 -48.06 79.99 13.79 -46.76 81.37 15.21 -47.43 82.74 15.36 3 0 6.33-999 ?-999 ?-999 ? O28 2PE D 146 mVAL~D 60 -46.39 81.16 12.82 -45.66 81.80 13.03 -46.31 79.17 11.48 -47.04 78.30 11.04 -46.69 80.64 11.49 -45.93 81.41 10.39 3 0 7.68-999 ?-999 ?-999 ? O28 2PE D 146 mSER~D 61 -45.14 78.89 12.01 -44.67 79.70 12.37 -45.55 76.61 12.84 -45.89 75.49 12.40 -44.62 77.53 12.06 -43.26 77.53 12.73 2 0 -4.95-999 ?-999 ?-999 ? C27 2PE D 146s mGLU~D 62 -45.95 77.12 14.01 -45.62 78.05 14.18 -48.13 76.04 14.30 -48.60 74.93 14.41 -46.80 76.39 14.93 -47.01 77.21 16.19 2 0 -4.62-999 ?-999 ?-999 ? O28 2PE D 146s mARG~D 63 -48.71 77.02 13.62 -48.17 77.86 13.60 -49.97 75.81 11.89 -50.94 75.14 11.69 -50.00 76.89 12.97 -50.34 78.24 12.35 2 0 -8.33-999 ?-999 ?-999 ? O28 2PE D 146s mLEU~D 64 -48.85 75.68 11.18 -48.13 76.32 11.46 -48.00 73.36 10.51 -47.64 72.56 9.68 -48.69 74.69 10.10 -47.94 75.35 8.95 3 0 8.17-999 ?-999 ?-999 ? N MLY D 67 mGLY.D 65 -47.83 73.09 11.79 -48.08 73.85 12.39 -45.82 71.76 12.63 -45.33 70.72 13.05 -47.31 71.82 12.27-999.99-999.99-999.99 1 0 5.41-999 ?-999 ?-999 ? N MLY D 67 mGLY.D 66 -45.09 72.85 12.42 -45.57 73.60 11.97 -43.58 72.73 14.33 -44.48 73.15 15.10 -43.71 72.89 12.82-999.99-999.99-999.99 1 0 -2.41-999 ?-999 ?-999 ? N MLY D 67s mVAL.D 68 -39.94 72.29 17.19 -40.91 72.50 17.03 -38.53 70.73 18.21 -39.00 70.72 19.32 -38.55 72.00 17.42 -37.83 73.11 18.22 3 0 2.41-999 ?-999 ?-999 ? C MLY D 67 mVAL.D 69 -37.99 69.66 17.63 -37.61 69.84 16.72 -36.62 68.05 18.99 -36.56 67.19 19.80 -37.96 68.36 18.30 -38.27 67.22 17.33 3 0 -4.39-999 ?-999 ?-999 ? O MLY D 67s mTRP.D 70 -35.56 68.77 18.68 -35.71 69.39 17.92 -33.48 69.88 19.26 -33.50 70.51 18.23 -34.28 68.63 19.42 -33.45 67.47 18.89 3 0 4.76-999 ?-999 ?-999 ? C5 PG4 D 144 mGLN.D 71 -32.76 70.21 20.31 -32.81 69.56 21.07 -30.75 71.20 21.23 -30.87 70.60 22.29 -31.95 71.41 20.33 -32.78 72.57 20.90 2 0 6.45-999 ?-999 ?-999 ? O MLZ A 129 mGLY.D 72 -29.59 71.73 20.83 -29.62 72.20 19.95 -27.55 72.83 21.67 -27.54 73.59 20.71 -28.40 71.61 21.66-999.99-999.99-999.99 1 0 3.28-999 ?-999 ?-999 ? O MLZ A 129 mGLN.D 73 -26.83 73.03 22.77 -27.02 72.38 23.51 -24.51 73.64 22.36 -24.01 72.65 22.78 -25.86 74.11 22.89 -25.74 74.55 24.33 2 0 3.79-999 ?-999 ?-999 ? O MLZ A 129 mPHE.D 74 -23.93 74.36 21.43 -24.43 75.18 21.17 -21.58 73.99 21.90 -21.45 75.00 22.56 -22.66 73.95 20.85 -22.31 74.89 19.73 3 0 5.44-999 ?-999 ?-999 ? N MLZ A 129 mGLU.D 75 -20.80 72.91 22.03 -21.07 72.12 21.47 -18.28 72.70 22.26 -17.28 73.21 22.72 -19.65 72.90 22.93 -19.88 71.85 24.04 2 0 -5.33-999 ?-999 ?-999 ? C15 1PE B 150s mLEU.D 76 -18.19 71.92 21.21 -19.07 71.55 20.89 -17.03 71.03 19.23 -17.89 70.15 19.01 -16.90 71.65 20.60 -16.08 70.70 21.46 3 0 5.16-999 ?-999 ?-999 ? C15 1PE B 150 mMETD 77 -16.17 71.47 18.31 -15.67 72.29 18.57 -14.90 69.74 17.29 -13.73 70.05 17.16 -16.01 70.77 17.03 -15.63 71.74 15.92 2 0 7.50-999 ?-999 ?-999 ? C25 1PE B 150 mLEU.D 78 -15.29 68.53 17.69 -16.28 68.41 17.73 -13.66 66.92 16.78 -12.44 66.71 16.77 -14.32 67.49 18.04 -14.99 66.37 18.84 3 0 8.20-999 ?-999 ?-999 ? C14 2PE A 148 mILE.D 79 -14.44 66.69 15.72 -15.42 66.74 15.90 -14.38 67.39 13.40 -15.58 67.61 13.25 -13.87 66.37 14.41 -14.20 64.95 13.90 3 0 7.59-999 ?-999 ?-999 ? C14 2PE A 148 mGLY.D 80 -13.45 68.02 12.72 -12.52 67.70 12.90 -12.82 70.20 11.97 -11.96 70.12 12.85 -13.78 69.07 11.78-999.99-999.99-999.99 1 0 7.47-999 ?-999 ?-999 ? C2 GOL A 150 mPRO.D 81 -12.95 71.26 11.17 -13.69 71.16 10.51 -12.44 73.33 12.47 -13.60 73.47 12.72 -12.07 72.46 11.28 -12.38 73.21 10.01 3 0 6.81-999 ?-999 ?-999 ? C2 GOL A 150 mGLN.D 82 -11.49 73.94 13.17 -10.55 73.75 12.88 -12.56 76.16 13.90 -13.29 76.75 14.71 -11.89 74.83 14.29 -10.74 75.09 15.25 2 0 8.14-999 ?-999 ?-999 ? C25 1PE B 150 mASP.D 83 -12.36 76.64 12.67 -11.70 76.13 12.11 -14.62 77.56 12.14 -15.42 78.49 12.01 -13.10 77.83 12.24 -12.54 78.43 10.94 2 0 8.96-999 ?-999 ?-999 ? OH7 1PE B 150 mGLU.D 84 -15.02 76.29 12.20 -14.29 75.61 12.25 -16.97 76.01 13.62 -16.44 75.35 14.50 -16.44 75.97 12.20 -16.74 74.63 11.55 2 0 8.74-999 ?-999 ?-999 ? OH7 1PE B 150 mHIS.D 85 -17.97 76.82 13.83 -18.20 77.41 13.05 -20.07 77.38 14.84 -20.31 78.10 13.91 -18.67 76.86 15.08 -17.91 77.65 16.15 3 0 6.07-999 ?-999 ?-999 ? OH7 1PE B 150 mTRP.D 86 -21.01 76.96 15.66 -20.69 76.42 16.43 -22.96 77.80 16.71 -22.57 77.38 17.79 -22.39 77.27 15.43 -23.10 76.02 14.99 3 0 7.69-999 ?-999 ?-999 ? C16 1PE B 150 mASP.D 87 -23.89 78.74 16.58 -24.13 78.94 15.63 -25.84 78.77 18.06 -26.23 78.70 19.22 -24.50 79.41 17.74 -24.70 80.89 17.41 2 0 7.71-999 ?-999 ?-999 ? C16 1PE B 150 mHIS^D 88 -26.56 78.35 17.03 -26.19 78.55 16.13 -27.72 76.37 16.44 -27.32 76.36 15.28 -27.79 77.66 17.21 -28.96 78.51 16.75 3 0 5.18-999 ?-999 ?-999 ? CH1 MLY A 135 mVAL^D 89 -28.09 75.27 17.10 -28.34 75.43 18.05 -29.42 73.30 16.90 -29.62 73.09 18.08 -28.14 73.97 16.47 -26.92 73.10 16.86 3 0 6.44-999 ?-999 ?-999 ? CH1 MLY A 135 mPHE^D 90 -30.30 72.98 15.96 -30.02 73.20 15.02 -32.17 71.61 15.16 -31.76 71.83 13.99 -31.57 72.35 16.32 -32.60 73.39 16.81 3 0 6.05-999 ?-999 ?-999 ? CH1 MLY A 135 mILE^D 91 -33.16 70.78 15.48 -33.33 70.68 16.46 -35.37 70.45 14.57 -35.96 70.33 15.64 -33.92 70.06 14.46 -33.77 68.52 14.58 3 0 6.29-999 ?-999 ?-999 ? O MLY D 67 mALA^D 92 -35.94 70.90 13.46 -35.30 70.96 12.69 -38.00 70.18 12.60 -37.45 69.78 11.58 -37.38 71.28 13.39 -37.58 72.62 12.67 2 0 3.40-999 ?-999 ?-999 ? O MLY D 67 mGLU^D 93 -39.13 69.68 13.05 -39.37 70.00 13.96 -41.15 69.46 11.65 -41.75 70.33 12.26 -39.94 68.73 12.25 -40.40 67.60 13.15 2 0 -3.87-999 ?-999 ?-999 ? O MLY D 67s mTYR^D 94 -41.49 69.12 10.41 -40.81 68.55 9.95 -43.37 68.29 9.31 -42.68 67.35 9.04 -42.73 69.55 9.80 -42.45 70.52 8.67 3 0 -5.56-999 ?-999 ?-999 ? N MLY D 67s mPRO.D 95 -44.70 68.25 9.23 -45.18 69.12 9.40 -45.37 66.70 7.43 -45.72 65.56 7.05 -45.37 67.01 8.91 -46.79 67.25 9.40 3 0 7.38-999 ?-999 ?-999 ? CE MLY D 67 mSER~D 96 -45.01 67.68 6.61 -44.77 68.54 7.06 -44.07 68.54 4.56 -43.79 69.58 5.19 -44.97 67.48 5.17 -46.39 67.63 4.57 2 0 10.90-999 ?-999 ?-999 ? N MLY D 67 mVAL~D 97 -43.62 68.29 3.33 -43.79 67.36 3.00 -43.91 70.47 2.34 -43.52 71.62 2.36 -42.96 69.31 2.56 -42.50 68.77 1.21 3 0 11.23-999 ?-999 ?-999 ? CL CL D 143 mALA~D 98 -45.18 70.15 2.11 -45.38 69.18 2.18 -46.32 72.13 2.98 -46.56 73.32 2.79 -46.16 71.18 1.80 -47.49 70.56 1.40 2 0 12.86-999 ?-999 ?-999 ? O1 2PE D 146 mALA~D 99 -46.16 71.62 4.20 -45.95 70.64 4.26 -45.19 73.51 5.37 -45.42 74.68 5.64 -46.31 72.48 5.36 -46.32 71.68 6.65 2 0 10.14-999 ?-999 ?-999 ? N MLY D 67 mPHE~D 100 -44.00 73.07 5.04 -43.96 72.10 4.79 -42.96 74.96 3.98 -42.59 76.11 4.19 -42.84 73.92 5.05 -41.59 73.09 4.79 3 0 8.08-999 ?-999 ?-999 ? CL CL D 143 mVAL~D 101 -43.45 74.57 2.82 -43.70 73.61 2.77 -44.65 76.58 2.10 -44.51 77.79 1.83 -43.60 75.52 1.72 -43.94 74.77 0.41 3 0 8.38-999 ?-999 ?-999 ? O1 2PE D 146 mGLU~D 102 -45.70 76.16 2.77 -45.71 75.18 3.01 -46.18 78.12 4.10 -46.50 79.29 4.06 -46.74 77.12 3.10 -48.00 76.42 3.65 2 0 10.43-999 ?-999 ?-999 ? O1 2PE D 146 mMETD 103 -45.34 77.65 5.01 -45.21 76.66 4.99 -43.85 79.61 5.20 -43.97 80.81 5.50 -44.67 78.56 5.93 -43.72 77.80 6.86 2 0 8.65-999 ?-999 ?-999 ? O22 2PE D 146 mILE~D 104 -43.00 79.18 4.26 -43.03 78.21 4.04 -42.88 81.04 2.65 -42.33 82.05 2.21 -42.13 80.14 3.66 -40.79 79.54 3.08 3 0 5.93-999 ?-999 ?-999 ? C11 2PE D 146 mARG~D 105 -44.13 80.69 2.32 -44.42 79.80 2.65 -45.83 82.53 2.31 -46.38 83.47 1.75 -44.97 81.58 1.51 -45.88 80.79 0.61 2 0 -7.41-999 ?-999 ?-999 ? O1 2PE D 146s mASP~D 106 -45.93 82.31 3.61 -45.40 81.53 3.94 -46.28 84.61 4.49 -45.10 84.90 4.77 -46.76 83.14 4.46 -46.82 82.57 5.87 2 0 10.52-999 ?-999 ?-999 ? C11 2PE D 146 mPRO~D 107 -47.20 85.55 4.24 -48.12 85.24 4.03 -46.10 87.31 5.61 -45.09 88.02 5.59 -46.75 86.94 4.28 -48.04 87.74 4.04 3 0 11.64-999 ?-999 ?-999 ? C11 2PE D 146 mVAL~D 108 -46.65 86.86 6.73 -47.50 86.33 6.61 -44.62 86.52 8.08 -43.71 87.14 8.60 -46.02 87.14 8.02 -46.88 86.68 9.21 3 0 11.91-999 ?-999 ?-999 ? O22 2PE D 146 mTYR~D 109 -44.44 85.31 7.56 -45.26 84.91 7.16 -42.15 85.40 6.69 -41.02 85.63 7.08 -43.10 84.67 7.58 -43.12 83.21 7.16 3 0 -8.68-999 ?-999 ?-999 ? C11 2PE D 146s mARG~D 110 -42.59 85.77 5.50 -43.53 85.49 5.31 -41.20 87.84 5.13 -40.12 88.28 4.72 -41.73 86.52 4.56 -42.44 86.75 3.23 2 0 7.35-999 ?-999 ?-999 ? C11 2PE D 146 mGLU~D 111 -41.94 88.46 6.05 -42.86 88.08 6.16 -40.43 89.15 7.90 -39.37 89.72 8.06 -41.40 89.61 6.82 -42.50 90.45 7.51 2 0 9.95-999 ?-999 ?-999 ? C9 2PE D 146 mALA~D 112 -40.81 88.16 8.69 -41.70 87.75 8.45 -38.56 87.31 9.31 -37.54 87.61 9.97 -39.97 87.72 9.79 -40.62 86.60 10.56 2 0 9.14-999 ?-999 ?-999 ? C21 2PE D 146 mVAL~D 113 -38.51 86.67 8.15 -39.39 86.58 7.68 -36.30 87.25 7.25 -35.11 87.04 7.23 -37.26 86.14 7.64 -37.46 85.10 6.46 3 0 6.59-999 ?-999 ?-999 ? C11 2PE D 146 mLYS~D 114 -36.79 88.44 6.97 -37.78 88.49 6.91 -34.92 89.71 7.98 -33.75 90.04 7.81 -35.88 89.56 6.78 -36.64 90.85 6.51 2 0 8.18-999 ?-999 ?-999 ? C9 2PE D 146 mHIS~D 115 -35.40 89.42 9.18 -36.38 89.22 9.21 -33.45 88.29 10.25 -32.28 88.51 10.56 -34.51 89.39 10.35 -35.30 89.22 11.65 3 0 10.63-999 ?-999 ?-999 ? C15 2PE D 146 mARG~D 116 -33.84 87.09 9.82 -34.81 87.01 9.59 -31.79 86.41 8.74 -30.63 86.18 9.00 -32.87 86.00 9.71 -33.53 84.68 9.26 2 0 7.56-999 ?-999 ?-999 ? C15 2PE D 146 mGLN~D 117 -32.19 87.06 7.66 -33.18 87.23 7.63 -30.23 88.44 7.16 -29.06 88.39 6.79 -31.26 87.47 6.61 -32.01 88.07 5.41 2 0 7.92-999 ?-999 ?-999 ? O10 2PE D 146 mALA~D 118 -30.66 89.31 8.05 -31.65 89.24 8.23 -28.91 89.62 9.78 -27.83 90.15 10.10 -29.78 90.27 8.72 -30.62 91.39 9.36 2 0 11.69-999 ?-999 ?-999 ? O10 2PE D 146 mALA~D 119 -29.37 88.49 10.34 -30.18 88.11 9.88 -27.63 86.93 11.17 -26.65 86.80 11.92 -28.73 87.90 11.52 -29.74 87.21 12.41 2 0 11.63-999 ?-999 ?-999 ? C15 2PE D 146 mVAL^D 120 -27.79 86.22 10.06 -28.46 86.58 9.41 -25.72 85.27 9.09 -25.72 85.84 8.02 -27.00 85.00 9.86 -27.83 83.89 9.21 3 0 10.31-999 ?-999 ?-999 ? C15 2PE D 146 mGLU^D 121 -24.61 84.85 9.66 -24.73 84.42 10.56 -23.10 83.85 8.09 -22.66 84.04 6.96 -23.34 85.00 9.01 -22.21 85.05 10.03 2 0 10.36-999 ?-999 ?-999 ? C1 GOL D 147 mASP^D 122 -23.36 82.65 8.58 -23.65 82.67 9.54 -24.17 80.42 8.43 -24.49 80.56 9.61 -23.25 81.41 7.79 -21.82 80.90 7.85 2 0 8.78-999 ?-999 ?-999 ? C1 GOL D 147 mSER^D 123 -24.63 79.43 7.67 -24.25 79.43 6.74 -25.66 77.22 7.31 -25.24 77.26 6.18 -25.59 78.45 8.19 -27.01 79.03 8.25 2 0 9.44-999 ?-999 ?-999 ? C17 2PE D 146 mARG^D 124 -26.23 76.14 7.84 -26.35 76.20 8.83 -28.03 74.63 7.36 -28.41 74.75 8.51 -26.63 74.98 7.02 -25.75 73.77 7.30 2 0 8.97-999 ?-999 ?-999 ? C17 2PE D 146 mLEU^D 125 -28.82 74.24 6.36 -28.40 74.34 5.45 -30.24 72.43 5.84 -30.28 72.41 4.63 -30.16 73.73 6.59 -31.23 74.71 6.11 3 0 6.64-999 ?-999 ?-999 ? C17 2PE D 146 mILE^D 126 -30.24 71.34 6.58 -30.31 71.51 7.57 -31.47 69.31 6.13 -32.03 69.22 7.22 -30.14 70.01 6.01 -29.07 69.18 6.74 3 0 8.75-999 ?-999 ?-999 ? CL CL D 143 mARG^D 127 -31.98 68.83 5.00 -31.42 68.96 4.18 -33.02 66.68 5.18 -32.26 66.10 4.41 -33.25 68.16 5.00 -33.98 68.38 3.70 2 0 8.79-999 ?-999 ?-999 ? CL CL D 143 mLEU^D 128 -33.70 66.08 6.18 -34.26 66.69 6.74 -34.94 63.95 6.55 -35.91 64.56 7.01 -33.60 64.64 6.42 -32.80 64.37 7.69 3 0 9.65-999 ?-999 ?-999 ? O4 PGE A 147 mLYS^D 129 -35.01 62.69 6.16 -34.22 62.39 5.61 -35.78 61.15 7.82 -34.78 60.47 7.91 -36.12 61.83 6.50 -36.31 60.76 5.45 2 0 8.47-999 ?-999 ?-999 ? C4 PEG D 145 mPRO^D 130 -36.61 61.31 8.85 -37.38 61.93 8.68 -36.31 59.08 9.94 -37.10 58.53 9.22 -36.36 60.60 10.10 -37.56 60.99 10.98 3 0 5.49-999 ?-999 ?-999 ? O2 PEG D 145 mLEU.D 131 -35.38 58.44 10.64 -34.76 59.05 11.14 -35.50 56.42 12.06 -35.27 57.10 13.03 -35.28 56.98 10.67 -33.91 56.54 10.20 3 0 4.44-999 ?-999 ?-999 ? C4 PEG D 145 mLYS.D 132 -36.00 55.18 12.16 -36.36 54.83 11.29 -34.51 54.26 13.76 -33.82 53.61 12.96 -35.99 54.44 13.45 -36.65 53.05 13.38 2 0 -3.69-999 ?-999 ?-999 ? C1 PEG D 145s mPRO.D 133 -34.01 54.83 14.89 -34.66 55.38 15.42 -32.16 53.12 15.46 -31.91 52.68 16.59 -32.59 54.62 15.25 -32.42 55.44 16.54 3 0 -5.16-999 ?-999 ?-999 ? N MLY D 135s mGLY.D 134 -32.18 52.35 14.36 -32.76 52.75 13.65 -31.01 51.14 12.72 -31.88 51.04 11.82 -31.46 51.06 14.18-999.99-999.99-999.99 1 0 2.47-999 ?-999 ?-999 ? N MLY D 135