HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-SEP-06 2IGS COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 287; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR Y.KIM,A.JOACHIMIAK,T.SKARINA,O.EGOROVA,A.EDWARDS,A.SAVCHENKO,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 81 8 HET MSE A 100 8 HET MSE A 165 8 HET MSE B 81 8 HET MSE B 100 8 HET MSE B 165 8 HET MSE C 81 8 HET MSE C 100 8 HET MSE C 165 8 HET MSE D 81 8 HET MSE D 100 8 HET MSE D 165 8 HET MSE E 81 8 HET MSE E 100 8 HET MSE E 165 8 HET MSE F 81 8 HET MSE F 100 8 HET MSE F 165 8 HET MSE G 81 8 HET MSE G 100 8 HET MSE G 165 8 HET MSE H 81 8 HET MSE H 100 8 HET MSE H 165 8 HET SO4 C2001 5 HET SO4 D2002 5 HET SO4 A2003 5 HET SO4 C2004 5 HET SO4 H2005 5 HET SO4 A2006 5 HET SO4 A2007 5 HET SO4 H2008 5 HET SO4 D2009 5 HET SO4 H2010 5 HET SO4 G2011 5 HET SO4 G2012 5 HET SO4 F2013 5 HET ACY F2014 4 HET ACY C2015 4 HET ACY F2016 4 HET ACY B2017 4 HET ACY A2018 4 HET ACY C2019 4 HET ACY G2020 4 HET ACY H2021 4 HET GOL D2022 6 SSBOND 1 CYS A 25 CYS A 89 1555 1555 2.04 SSBOND 2 CYS B 25 CYS B 89 1555 1555 2.05 SSBOND 3 CYS C 25 CYS C 89 1555 1555 2.06 SSBOND 4 CYS D 25 CYS D 89 1555 1555 2.03 SSBOND 5 CYS E 25 CYS E 89 1555 1555 2.03 SSBOND 6 CYS F 25 CYS F 89 1555 1555 2.05 SSBOND 7 CYS G 25 CYS G 89 1555 1555 2.05 SSBOND 8 CYS H 25 CYS H 89 1555 1555 2.05 SITE 1 AC1 4 PRO B 177 HOH B2088 ARG C 106 ARG C 110 SITE 1 AC2 3 ARG D 155 ARG D 182 HOH D2110 SITE 1 AC3 2 ARG A 155 ARG A 182 SITE 1 AC4 3 ARG C 155 ARG C 182 LYS D 58 SITE 1 AC5 2 ARG H 155 ARG H 182 SITE 1 AC6 2 ASN A 5 ILE A 6 SITE 1 AC7 3 GLN A 8 LEU A 44 ARG A 45 SITE 1 AC8 5 CYS H 25 LYS H 85 GLU H 86 CYS H 89 SITE 1 AC9 5 TRP D 162 GLY D 176 VAL D 179 HOH D2078 SITE 1 BC1 8 TYR H 18 ASN H 73 ILE H 77 GLU H 92 SITE 1 BC2 2 ARG G 118 PHE G 212 SITE 1 BC3 4 GLU G 143 ARG G 155 ARG G 182 HOH G2077 SITE 1 BC4 2 ARG F 106 ARG F 110 SITE 1 BC5 4 SER F 133 THR F 134 GLU F 143 HOH F2035 SITE 1 BC6 8 PRO B 186 HOH B2060 ASN C 103 ARG C 106 SITE 1 BC7 3 ARG F 45 LEU F 46 LYS F 120 SITE 1 BC8 3 SER B 133 THR B 134 HOH B2032 SITE 1 BC9 3 GLY A 112 SER A 113 HOH A2122 SITE 1 CC1 3 TRP C 162 GLY C 176 HOH C2103 SITE 1 CC2 3 ASP G 135 ALA G 136 HOH G2096 SITE 1 CC3 2 ASN H 5 ILE H 6 SITE 1 CC4 7 TYR D 18 ASN D 73 ILE D 77 ARG D 200 mILE.A 4 18.85 65.52 -11.54 18.08 65.71 -12.14 21.36 65.23 -11.36 21.44 65.05 -12.58 20.01 65.22 -10.64 19.85 63.88 -9.87 3 0 6.03-999 ?-999 ?-999 ? O3 SO4 A2006 mASN.A 5 22.41 65.45 -10.56 22.15 65.71 -9.63 24.62 64.75 -9.82 24.14 64.73 -8.69 23.80 65.33 -10.98 24.35 66.69 -11.46 2 0 -3.19-999 ?-999 ?-999 ? O3 SO4 A2006s mILE.A 6 25.83 64.28 -10.09 26.13 64.42 -11.03 27.10 64.54 -7.95 27.33 64.10 -6.83 26.63 63.61 -9.07 27.80 62.75 -9.68 3 0 -3.79-999 ?-999 ?-999 ? O3 SO4 A2006s mTYR.A 7 27.19 65.84 -8.26 26.92 66.05 -9.20 26.60 67.14 -6.25 26.84 66.94 -5.05 27.66 66.84 -7.30 28.16 68.11 -8.02 3 0 6.04-999 ?-999 ?-999 ? O4 SO4 A2006 mGLN.A 8 25.44 67.60 -6.69 25.40 67.73 -7.68 23.63 66.65 -5.26 23.05 66.70 -4.16 24.33 67.90 -5.80 23.32 68.84 -6.47 2 0 -5.36-999 ?-999 ?-999 ? O2 SO4 A2007s mASN~A 9 23.69 65.56 -6.02 24.26 65.66 -6.83 23.89 63.13 -5.75 23.64 62.21 -6.55 22.97 64.34 -5.69 21.83 64.14 -6.68 2 0 5.43-999 ?-999 ?-999 ? O2 SO4 A2007 mPRO~A 10 24.94 63.10 -4.91 25.01 63.86 -4.27 25.28 60.61 -4.64 25.58 59.62 -5.31 25.89 61.98 -4.98 26.98 62.38 -3.97 3 0 6.80-999 ?-999 ?-999 ? O1 SO4 A2007 mGLY~A 11 24.42 60.54 -3.63 24.24 61.41 -3.17 22.98 58.65 -4.36 23.12 57.45 -4.67 23.81 59.26 -3.24-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O1 SO4 A2007 mGLN~A 12 22.13 59.47 -4.97 22.18 60.42 -4.67 21.95 58.60 -7.27 21.66 57.55 -7.87 21.21 58.99 -6.00 20.11 60.03 -6.26 2 0 8.68-999 ?-999 ?-999 ? O3 SO4 A2006 mSER~A 13 22.91 59.42 -7.69 23.04 60.24 -7.12 24.44 57.81 -8.70 24.39 56.96 -9.56 23.70 59.13 -8.88 24.69 60.27 -9.17 2 0 5.55-999 ?-999 ?-999 ? O3 SO4 A2006 mLEU~A 14 25.12 57.64 -7.58 25.04 58.39 -6.92 25.04 55.20 -7.14 25.35 54.13 -7.67 25.92 56.43 -7.35 26.89 56.62 -6.17 3 0 8.39-999 ?-999 ?-999 ? O3 SO4 A2006 mALA~A 15 23.97 55.34 -6.37 23.86 56.24 -5.95 22.52 53.75 -7.53 22.48 52.54 -7.76 23.05 54.23 -6.17 21.92 54.61 -5.22 2 0 11.06-999 ?-999 ?-999 ? O3 SO4 A2006 mASN~A 16 22.17 54.68 -8.43 22.20 55.61 -8.06 22.77 53.51 -10.63 22.39 52.63 -11.37 21.78 54.36 -9.83 21.51 55.64 -10.63 2 0 9.69-999 ?-999 ?-999 ? O3 SO4 A2006 mILE~A 17 24.06 53.84 -10.52 24.23 54.67 -9.99 25.10 51.65 -10.47 25.08 50.63 -11.14 25.11 53.03 -11.13 26.50 53.73 -11.00 3 0 10.05-999 ?-999 ?-999 ? O3 SO4 A2006 mTYR~A 18 25.07 51.62 -9.14 24.97 52.52 -8.71 23.91 49.52 -8.49 23.98 48.29 -8.39 25.16 50.36 -8.41 25.61 50.60 -6.97 3 0 13.28-999 ?-999 ?-999 ? O3 SO4 A2006 mLYS~A 19 22.76 50.17 -8.66 22.84 51.16 -8.53 21.71 48.71 -10.31 21.33 47.55 -10.41 21.51 49.48 -9.00 20.36 50.48 -9.13 2 0 14.46-999 ?-999 ?-999 ? O3 SO4 A2006 mGLY~A 20 22.34 49.35 -11.28 22.54 50.31 -11.07 23.57 47.47 -12.40 23.23 46.41 -12.94 22.70 48.72 -12.55-999.99-999.99-999.99 1 0 14.49-999 ?-999 ?-999 ? O3 SO4 A2006 mPHE~A 21 24.69 47.59 -11.67 24.84 48.51 -11.31 24.95 45.28 -10.74 25.19 44.14 -11.11 25.60 46.46 -11.44 26.82 46.86 -10.62 3 0 16.57-999 ?-999 ?-999 ? O3 SO4 A2006 mALA~A 22 24.16 45.57 -9.70 24.11 46.55 -9.51 22.46 43.80 -9.81 22.36 42.58 -9.71 23.42 44.56 -8.91 22.68 45.19 -7.73 2 0 18.87-999 ?-999 ?-999 ? O3 SO4 A2006 mARG~A 23 21.74 44.53 -10.66 21.90 45.52 -10.60 21.56 42.88 -12.46 21.10 41.74 -12.59 20.82 43.91 -11.62 20.15 44.96 -12.52 2 0 19.61-999 ?-999 ?-999 ? O3 SO4 A2006 mGLN~A 24 22.72 43.27 -13.00 22.97 44.22 -12.78 24.05 41.18 -13.06 24.11 40.08 -13.60 23.53 42.38 -13.84 24.74 43.12 -14.40 2 0 20.71-999 ?-999 ?-999 ? O3 SO4 A2006 mCSS~A 25 24.44 41.43 -11.81 24.40 42.39 -11.57 23.74 39.40 -10.62 23.88 38.21 -10.86 24.87 40.40 -10.89 25.38 41.04 -9.59 2 0 22.65-999 ?-999 ?-999 ? O3 SO4 A2006 mASN~A 26 22.61 39.92 -10.14 22.67 40.91 -9.97 20.17 40.00 -9.86 20.02 40.87 -8.99 21.41 39.12 -9.87 21.55 38.38 -8.54 2 0 24.32-999 ?-999 ?-999 ? O3 SO4 A2006 mPRO.A 27 19.28 39.81 -10.86 19.58 39.14 -11.54 17.08 40.34 -9.69 16.32 41.26 -9.38 17.99 40.50 -10.93 17.33 39.88 -12.18 3 0 23.69-999 ?-999 ?-999 ? O3 SO4 A2006 mGLY.A 28 17.15 39.19 -9.01 17.82 38.55 -9.38 16.89 39.44 -6.50 16.25 39.34 -5.44 16.32 38.92 -7.82-999.99-999.99-999.99 1 0 25.83-999 ?-999 ?-999 ? CH3 ACY F2016 mPHE.A 29 18.11 39.99 -6.56 18.55 39.91 -7.46 18.00 41.97 -5.18 17.94 42.83 -6.07 18.74 40.65 -5.43 20.24 40.91 -5.73 3 0 24.33-999 ?-999 ?-999 ? O3 SO4 A2006 mVAL.A 30 17.43 42.11 -3.98 17.56 41.34 -3.36 17.65 44.48 -3.33 18.36 44.46 -2.31 16.69 43.33 -3.64 15.70 43.13 -2.48 3 0 21.23-999 ?-999 ?-999 ? CH3 ACY F2016 mPHE.A 31 17.66 45.49 -4.20 17.00 45.39 -4.94 18.11 47.56 -2.94 17.04 48.16 -3.04 18.56 46.62 -4.06 18.70 47.37 -5.39 3 0 19.62-999 ?-999 ?-999 ? O3 SO4 A2006 mPRO~A 32 18.93 47.71 -1.89 19.80 47.21 -1.95 18.74 50.05 -1.12 19.75 50.67 -0.80 18.56 48.56 -0.74 19.55 48.14 0.33 3 0 17.41-999 ?-999 ?-999 ? O3 SO4 A2007 mGLU~A 33 17.75 50.59 -1.81 16.90 50.06 -1.79 17.91 53.06 -1.59 18.74 53.94 -1.76 17.89 51.86 -2.52 16.78 52.00 -3.56 2 0 14.56-999 ?-999 ?-999 ? O3 SO4 A2007 mALA~A 34 16.97 53.09 -0.63 16.32 52.34 -0.66 18.23 54.25 1.17 18.82 55.33 1.32 16.92 54.16 0.38 15.72 53.95 1.32 2 0 12.26-999 ?-999 ?-999 ? O3 SO4 A2007 mGLN~A 35 18.71 53.11 1.66 18.17 52.30 1.42 21.18 53.45 1.67 22.07 54.13 2.19 19.93 53.07 2.47 20.10 51.69 3.13 2 0 12.87-999 ?-999 ?-999 ? O3 SO4 A2007 mTHR~A 36 21.23 53.02 0.41 20.44 52.49 0.12 22.46 54.83 -0.78 23.55 55.42 -0.67 22.37 53.32 -0.46 22.33 52.48 -1.75 2 0 12.13-999 ?-999 ?-999 ? O1 SO4 A2007 mILE~A 37 21.33 55.44 -1.14 20.56 54.82 -1.24 21.64 57.67 -0.10 22.44 58.60 -0.16 21.26 56.89 -1.37 19.82 57.34 -1.82 3 0 8.86-999 ?-999 ?-999 ? O1 SO4 A2007 mGLU~A 38 21.03 57.30 1.03 20.41 56.53 0.93 22.75 57.91 2.72 23.37 58.93 3.04 21.27 57.99 2.30 20.34 57.44 3.41 2 0 7.94-999 ?-999 ?-999 ? O1 SO4 A2007 mALA~A 39 23.30 56.71 2.67 22.70 55.98 2.35 25.65 57.28 2.16 26.59 57.90 2.67 24.68 56.49 3.05 24.99 55.02 2.99 2 0 9.50-999 ?-999 ?-999 ? O1 SO4 A2007 mTRP~A 40 25.41 57.30 0.86 24.59 56.82 0.56 26.09 59.50 -0.11 26.88 60.22 -0.70 26.33 58.00 -0.03 26.39 57.33 -1.40 3 0 8.08-999 ?-999 ?-999 ? O1 SO4 A2007 mASP~A 41 25.01 59.96 0.52 24.38 59.23 0.81 25.47 61.92 2.01 25.65 63.14 2.15 24.76 61.38 0.75 23.26 61.64 0.87 2 0 4.38-999 ?-999 ?-999 ? O1 SO4 A2007 mILE~A 42 25.84 61.02 2.92 25.71 60.07 2.64 27.50 62.49 4.09 27.38 63.55 4.71 26.41 61.42 4.22 26.86 60.20 5.07 3 0 6.55-999 ?-999 ?-999 ? O1 SO4 A2007 mPRO~A 43 28.53 62.25 3.26 28.55 61.38 2.76 29.01 64.69 2.79 29.46 65.69 3.35 29.55 63.30 3.19 30.58 62.74 2.19 3 0 7.38-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 44 28.07 64.75 1.84 27.86 63.87 1.42 26.53 66.62 2.60 26.52 67.84 2.79 27.40 66.01 1.48 26.55 65.87 0.18 3 0 -4.49-999 ?-999 ?-999 ? O1 SO4 A2007s mARG~A 45 25.83 65.77 3.35 25.96 64.81 3.10 25.72 66.67 5.69 25.14 67.30 6.59 24.94 66.21 4.43 23.92 65.12 4.78 2 0 -4.27-999 ?-999 ?-999 ? O4 SO4 A2007s mLEU~A 46 27.01 66.34 5.75 27.29 65.72 5.01 28.62 68.12 6.32 28.97 68.97 7.14 27.93 66.85 6.79 29.00 65.81 7.14 3 0 7.85-999 ?-999 ?-999 ? O4 SO4 A2007 mHIS~A 47 28.80 68.24 5.00 28.44 67.48 4.46 28.67 70.01 3.29 29.04 69.86 2.11 29.47 69.40 4.42 30.89 69.05 3.98 3 0 7.98-999 ?-999 ?-999 ? O4 SO4 A2007 mPRO~A 48 27.57 70.72 3.63 27.35 70.81 4.60 27.60 72.28 1.76 27.30 72.50 0.57 26.77 71.30 2.57 25.68 72.08 3.32 3 0 5.96-999 ?-999 ?-999 ? O4 SO4 A2007 mGLU~A 49 28.63 72.87 2.37 28.81 72.55 3.29 30.38 73.35 0.64 31.22 74.08 0.12 29.40 73.91 1.69 30.09 74.85 2.70 2 0 9.52-999 ?-999 ?-999 ? O4 SO4 A2007 mPHE~A 50 30.25 72.06 0.33 29.65 71.55 0.95 30.40 72.04 -2.14 31.15 72.25 -3.10 30.94 71.46 -0.82 30.85 69.92 -0.82 3 0 9.64-999 ?-999 ?-999 ? O4 SO4 A2007 mILE~A 51 29.10 72.32 -2.16 28.61 71.97 -1.36 28.05 74.47 -2.70 26.98 74.65 -2.11 28.42 73.06 -3.22 27.12 72.33 -3.66 3 0 9.13-999 ?-999 ?-999 ? O2 SO4 A2007 mPRO~A 52 28.93 75.46 -2.93 29.72 75.20 -3.49 27.55 77.55 -3.04 27.55 77.82 -4.24 28.73 76.81 -2.40 30.05 77.53 -2.74 3 0 11.86-999 ?-999 ?-999 ? O4 SO4 A2007 mGLY~A 53 26.55 77.86 -2.21 26.70 77.60 -1.26 24.66 77.84 -3.86 24.21 78.50 -4.78 25.33 78.53 -2.68-999.99-999.99-999.99 1 0 12.09-999 ?-999 ?-999 ? O4 SO4 A2007 mGLY~A 54 24.62 76.51 -3.85 25.09 76.09 -3.06 24.56 75.80 -6.30 23.94 75.36 -7.27 23.94 75.74 -4.90-999.99-999.99-999.99 1 0 9.74-999 ?-999 ?-999 ? O2 SO4 A2007 mASP~A 55 25.78 76.33 -6.41 26.18 76.62 -5.53 27.52 75.38 -7.91 28.63 75.46 -7.36 26.47 76.47 -7.70 27.11 77.86 -7.80 2 0 12.40-999 ?-999 ?-999 ? O2 SO4 A2007 mILE~A 56 27.18 74.38 -8.72 26.29 74.49 -9.15 29.36 73.59 -9.73 30.34 72.86 -9.67 28.08 73.24 -8.95 27.34 72.00 -9.57 3 0 9.31-999 ?-999 ?-999 ? O4 SO4 A2006 mSER~A 57 29.35 74.72 -10.44 28.47 75.20 -10.45 31.63 75.64 -10.13 32.82 75.68 -10.46 30.55 75.19 -11.13 30.23 76.30 -12.14 2 0 11.11-999 ?-999 ?-999 ? O4 SO4 A2006 mLYS~A 58 31.20 75.98 -8.91 30.20 75.99 -8.81 32.21 75.19 -6.77 32.66 75.44 -5.65 32.13 76.29 -7.84 31.82 77.67 -7.23 2 0 13.61-999 ?-999 ?-999 ? O4 SO4 A2006 mALA~A 59 31.80 73.98 -7.13 31.44 73.93 -8.07 33.31 72.49 -5.79 34.24 72.54 -6.61 31.87 72.82 -6.23 31.22 71.60 -6.86 2 0 11.61-999 ?-999 ?-999 ? O4 SO4 A2006 mASP~A 60 33.48 72.19 -4.50 32.63 72.23 -3.97 35.53 70.79 -4.76 35.01 69.72 -5.06 34.77 71.82 -3.91 34.58 71.26 -2.50 2 0 13.91-999 ?-999 ?-999 ? O1 SO4 A2007 mGLN~A 61 36.77 71.13 -5.10 37.11 71.95 -4.63 37.93 68.94 -5.61 37.82 68.00 -6.40 37.56 70.36 -6.07 38.82 71.13 -6.48 2 0 14.04-999 ?-999 ?-999 ? O4 SO4 A2006 mGLN~A 62 38.34 68.78 -4.36 38.40 69.61 -3.80 37.44 66.54 -3.66 37.52 65.32 -3.82 38.68 67.43 -3.90 39.66 67.46 -2.72 2 0 15.31-999 ?-999 ?-999 ? O4 SO4 A2006 mTYR~A 63 36.31 67.16 -3.33 36.42 68.12 -3.10 34.59 66.00 -4.75 34.20 64.84 -4.95 35.02 66.44 -3.32 33.95 67.28 -2.62 3 0 12.44-999 ?-999 ?-999 ? O1 SO4 A2007 mSER~A 64 34.70 66.91 -5.72 34.96 67.82 -5.37 35.37 65.54 -7.71 34.91 64.67 -8.44 34.45 66.62 -7.14 34.58 67.90 -7.96 2 0 9.92-999 ?-999 ?-999 ? O4 SO4 A2006 mTHR~A 65 36.67 65.61 -7.36 36.90 66.42 -6.82 37.30 63.21 -7.16 37.38 62.20 -7.85 37.65 64.59 -7.73 39.06 65.00 -7.36 2 0 12.24-999 ?-999 ?-999 ? O4 SO4 A2006 mLEU~A 66 36.88 63.18 -5.91 36.93 64.07 -5.45 35.29 61.30 -6.07 35.29 60.08 -6.24 36.40 61.98 -5.26 35.89 62.37 -3.87 3 0 12.81-999 ?-999 ?-999 ? O1 SO4 A2006 mLEU~A 67 34.37 62.11 -6.58 34.53 63.08 -6.43 33.59 61.14 -8.73 33.10 60.13 -9.22 33.22 61.58 -7.30 32.07 62.58 -7.28 3 0 9.20-999 ?-999 ?-999 ? O1 SO4 A2006 mALA~A 68 34.49 61.89 -9.36 34.76 62.71 -8.86 35.75 60.17 -10.58 35.60 59.35 -11.47 35.03 61.50 -10.66 35.97 62.58 -11.19 2 0 8.72-999 ?-999 ?-999 ? O1 SO4 A2006 mGLN~A 69 36.51 59.95 -9.49 36.58 60.75 -8.89 36.13 57.54 -9.20 36.41 56.41 -9.61 37.16 58.67 -9.22 37.81 58.67 -7.84 2 0 11.93-999 ?-999 ?-999 ? O1 SO4 A2006 mGLU~A 70 34.96 57.86 -8.68 34.88 58.81 -8.39 33.27 56.58 -9.93 32.91 55.44 -10.26 33.91 56.87 -8.57 32.89 57.34 -7.53 2 0 10.63-999 ?-999 ?-999 ? O1 SO4 A2006 mILE~A 71 33.13 57.62 -10.74 33.32 58.51 -10.32 33.77 56.55 -12.88 33.39 55.57 -13.53 32.74 57.42 -12.14 32.44 58.76 -12.84 3 0 8.11-999 ?-999 ?-999 ? O1 SO4 A2006 mALA~A 72 35.06 56.88 -12.76 35.23 57.68 -12.18 36.15 54.63 -12.96 36.35 53.72 -13.76 36.10 56.09 -13.44 37.48 56.76 -13.28 2 0 11.32-999 ?-999 ?-999 ? O1 SO4 A2006 mASN~A 73 35.97 54.42 -11.65 35.89 55.24 -11.09 34.69 52.28 -11.64 34.78 51.07 -11.85 35.89 53.05 -11.12 35.96 53.01 -9.58 2 0 13.54-999 ?-999 ?-999 ? O1 SO4 A2006 mGLY~A 74 33.58 52.97 -11.89 33.65 53.93 -11.64 32.64 51.73 -13.86 32.21 50.59 -14.16 32.39 52.35 -12.48-999.99-999.99-999.99 1 0 11.94-999 ?-999 ?-999 ? O1 SO4 A2006 mVAL~A 75 33.33 52.51 -14.70 33.54 53.42 -14.34 34.58 50.78 -15.94 34.37 49.88 -16.74 33.75 52.07 -16.01 34.52 53.22 -16.76 3 0 12.89-999 ?-999 ?-999 ? O1 SO4 A2006 mTHR~A 76 35.52 50.74 -15.00 35.57 51.58 -14.46 35.64 48.35 -14.32 35.93 47.25 -14.78 36.40 49.60 -14.76 37.47 49.95 -13.69 2 0 16.27-999 ?-999 ?-999 ? O1 SO4 A2006 mILE~A 77 34.69 48.54 -13.42 34.64 49.48 -13.07 33.04 46.92 -14.15 32.94 45.70 -14.29 33.82 47.48 -12.97 32.83 47.97 -11.90 3 0 16.89-999 ?-999 ?-999 ? O1 SO4 A2006 mGLY~A 78 32.50 47.80 -14.98 32.59 48.75 -14.70 32.75 46.51 -17.08 32.31 45.51 -17.63 31.84 47.36 -16.21-999.99-999.99-999.99 1 0 16.43-999 ?-999 ?-999 ? O1 SO4 A2006 mPHE~A 79 34.01 46.92 -17.22 34.22 47.78 -16.74 35.29 44.81 -17.38 35.43 43.79 -18.08 34.99 46.17 -18.01 36.31 46.95 -18.18 3 0 18.95-999 ?-999 ?-999 ? O1 SO4 A2006 mARG~A 80 35.37 44.79 -16.06 35.17 45.67 -15.63 34.58 42.58 -15.20 34.81 41.41 -14.90 35.73 43.59 -15.32 36.32 43.96 -13.96 2 0 21.23-999 ?-999 ?-999 ? O1 SO4 A2006 mMETA 81 33.35 43.04 -15.44 33.33 44.01 -15.68 32.21 40.98 -16.27 31.64 39.93 -15.94 32.16 42.19 -15.35 30.91 42.99 -15.68 2 0 21.40-999 ?-999 ?-999 ? O1 SO4 A2006 mVAL~A 82 32.90 41.13 -17.40 33.29 42.04 -17.51 33.84 38.87 -17.84 33.30 37.77 -17.75 33.04 40.06 -18.38 33.63 40.58 -19.74 3 0 24.03-999 ?-999 ?-999 ? O1 SO4 A2006 mASN~A 83 35.10 39.08 -17.48 35.39 40.04 -17.53 36.07 37.73 -15.55 36.79 36.83 -15.12 35.98 37.97 -17.06 37.40 38.13 -17.61 2 0 26.67-999 ?-999 ?-999 ? O1 SO4 A2006 mGLU~A 84 35.36 38.55 -14.77 34.75 39.16 -15.27 34.15 38.69 -12.56 34.15 39.02 -11.38 35.47 38.52 -13.30 36.45 39.59 -12.81 2 0 25.83-999 ?-999 ?-999 ? O1 SO4 A2006 mLYS~A 85 33.03 38.44 -13.24 33.19 38.12 -14.17 31.58 38.05 -11.23 31.08 38.74 -10.33 31.70 38.62 -12.65 30.64 37.98 -13.55 2 0 24.79-999 ?-999 ?-999 ? O1 SO4 A2006 mGLU~A 86 32.02 36.81 -11.03 32.41 36.40 -11.85 32.57 36.96 -8.60 31.91 37.24 -7.60 31.95 36.13 -9.73 32.61 34.76 -9.81 2 0 27.58-999 ?-999 ?-999 ? O1 SO4 A2006 mARG~A 87 33.84 37.33 -8.77 34.27 36.99 -9.61 33.86 39.53 -7.68 33.61 39.99 -6.57 34.52 38.16 -7.79 36.02 38.32 -8.07 2 0 26.61-999 ?-999 ?-999 ? O1 SO4 A2006 mVAL~A 88 33.60 40.17 -8.82 33.87 39.66 -9.64 31.67 41.48 -8.07 31.44 42.35 -7.21 32.98 41.50 -8.86 32.73 42.01 -10.34 3 0 22.83-999 ?-999 ?-999 ? O1 SO4 A2006 mCSS~A 89 30.84 40.48 -8.33 31.20 39.79 -8.95 29.53 39.94 -6.32 29.03 40.64 -5.44 29.52 40.42 -7.75 28.59 39.56 -8.60 2 0 23.46-999 ?-999 ?-999 ? O3 SO4 A2006 mASN~A 90 30.11 38.76 -6.08 30.64 38.41 -6.85 30.98 38.50 -3.69 30.81 38.13 -2.52 29.99 38.06 -4.79 30.04 36.55 -5.00 2 0 26.52-999 ?-999 ?-999 ? O3 SO4 A2006 mVAL~A 91 31.98 39.29 -4.08 31.96 39.54 -5.05 32.98 41.27 -2.99 33.01 41.81 -1.88 33.01 39.74 -3.15 34.43 39.24 -3.58 3 0 26.24-999 ?-999 ?-999 ? O3 SO4 A2006 mGLU.A 92 32.89 41.94 -4.14 32.69 41.36 -4.92 31.77 44.19 -4.12 31.74 45.22 -3.44 33.08 43.38 -4.22 33.83 43.72 -5.52 2 0 22.68-999 ?-999 ?-999 ? O3 SO4 A2006 mILE~A 93 30.71 43.74 -4.78 30.79 42.81 -5.14 28.34 44.20 -4.09 27.87 45.03 -3.31 29.53 44.59 -4.95 29.17 44.79 -6.44 3 0 20.35-999 ?-999 ?-999 ? O3 SO4 A2006 mLEU~A 94 27.87 42.96 -4.19 28.37 42.36 -4.81 26.91 42.68 -1.91 26.07 43.25 -1.24 26.69 42.56 -3.42 26.14 41.18 -3.84 3 0 22.41-999 ?-999 ?-999 ? O3 SO4 A2006 mPRO~A 95 28.05 42.18 -1.37 28.68 41.73 -2.00 28.43 43.77 0.52 28.06 44.09 1.64 28.29 42.33 0.06 29.62 41.59 0.26 3 0 23.65-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 96 28.93 44.65 -0.34 29.20 44.26 -1.22 27.71 46.69 0.24 27.49 47.33 1.25 29.07 46.05 0.02 29.91 46.80 -1.03 3 0 20.25-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 97 26.80 46.51 -0.72 27.13 45.96 -1.49 24.65 46.51 0.54 23.92 47.26 1.20 25.46 47.06 -0.63 24.68 46.84 -1.94 3 0 18.52-999 ?-999 ?-999 ? O1 SO4 A2007 mTHR~A 98 24.77 45.21 0.81 25.42 44.71 0.23 24.55 45.01 3.24 23.79 45.28 4.18 23.98 44.60 1.88 23.88 43.04 1.75 2 0 20.90-999 ?-999 ?-999 ? O1 SO4 A2007 mSER~A 99 25.88 45.09 3.32 26.38 44.88 2.48 26.19 46.88 4.98 25.73 47.10 6.10 26.54 45.46 4.57 28.06 45.17 4.53 2 0 20.71-999 ?-999 ?-999 ? O1 SO4 A2007 mMETA 100 26.35 47.83 4.06 26.74 47.49 3.21 24.55 49.44 4.75 24.31 50.27 5.63 25.98 49.24 4.29 26.16 50.10 3.03 2 0 16.92-999 ?-999 ?-999 ? O1 SO4 A2007 mALA~A 101 23.61 48.72 4.12 23.97 48.10 3.42 21.89 48.36 5.87 21.19 49.04 6.62 22.19 48.83 4.45 21.34 48.06 3.43 2 0 17.14-999 ?-999 ?-999 ? O1 SO4 A2007 mGLN~A 102 22.41 47.19 6.22 22.91 46.74 5.48 22.96 47.53 8.58 22.43 47.75 9.67 22.28 46.63 7.55 22.95 45.27 7.62 2 0 17.42-999 ?-999 ?-999 ? CH3 ACY A2018 mASN~A 103 24.14 48.03 8.23 24.44 47.80 7.30 24.26 50.19 9.39 24.18 50.64 10.53 24.91 48.85 9.15 26.36 49.01 8.67 2 0 16.33-999 ?-999 ?-999 ? O ACY A2018 mLEU~A 104 23.78 50.83 8.32 23.97 50.37 7.45 21.77 51.87 9.30 21.45 52.70 10.16 23.03 52.08 8.44 22.70 52.63 7.06 3 0 13.92-999 ?-999 ?-999 ? CH3 ACY A2018 mASP~A 105 21.08 50.75 9.10 21.42 50.18 8.36 20.29 50.19 11.37 19.57 50.62 12.26 19.91 50.43 9.92 19.11 49.26 9.33 2 0 12.40-999 ?-999 ?-999 ? CH3 ACY A2018 mARG~A 106 21.43 49.53 11.63 21.92 49.19 10.83 22.22 50.70 13.67 21.84 50.96 14.82 21.86 49.36 13.02 22.99 48.32 13.21 2 0 12.25-999 ?-999 ?-999 ? O ACY A2018 mILE~A 107 22.92 51.56 12.91 23.15 51.18 12.02 22.09 53.80 13.69 22.09 54.54 14.69 23.30 52.91 13.37 24.25 53.61 12.33 3 0 10.70-999 ?-999 ?-999 ? O ACY A2018 mLYS~A 108 21.06 53.71 12.86 21.23 53.15 12.05 19.13 53.94 14.45 18.69 54.78 15.27 19.79 54.40 13.14 18.84 54.27 11.95 2 0 7.95-999 ?-999 ?-999 ? CH3 ACY A2018 mALA~A 109 19.09 52.63 14.69 19.46 52.06 13.96 19.39 52.49 17.17 18.87 52.82 18.24 18.53 52.12 15.96 18.31 50.62 15.90 2 0 7.32-999 ?-999 ?-999 ? O ACY A2018 mARG~A 110 20.70 52.43 17.01 21.00 52.23 16.08 21.72 54.13 18.55 21.79 54.44 19.73 21.62 52.66 18.13 23.00 52.14 17.76 2 0 7.95-999 ?-999 ?-999 ? O ACY A2018 mPHE~A 111 21.75 55.02 17.56 21.51 54.64 16.66 20.91 57.39 17.54 21.00 58.57 17.89 22.09 56.43 17.78 23.30 56.82 16.91 3 0 6.46-999 ?-999 ?-999 ? O ACY A2018 mGLY~A 112 19.83 56.89 16.96 19.92 55.94 16.65 18.65 58.51 15.53 19.63 58.43 14.77 18.61 57.68 16.80-999.99-999.99-999.99 1 0 -3.53-999 ?-999 ?-999 ? O ACY A2018s mSER.A 113 17.62 59.31 15.31 16.97 59.36 16.07 18.57 61.10 13.82 18.79 61.52 12.69 17.47 60.06 14.05 16.09 60.71 13.95 2 0 -4.32-999 ?-999 ?-999 ? CH3 ACY A2018s mGLY~A 114 19.25 61.51 14.88 18.93 61.13 15.75 21.69 61.74 14.70 22.69 62.30 15.12 20.35 62.45 14.76-999.99-999.99-999.99 1 0 6.19-999 ?-999 ?-999 ? OXT ACY A2018 mTYR~A 115 21.71 60.53 14.15 20.83 60.23 13.79 24.10 60.44 13.43 25.26 60.14 13.72 22.93 59.71 14.11 22.65 58.37 13.42 3 0 8.28-999 ?-999 ?-999 ? OXT ACY A2018 mLEU~A 116 23.80 61.37 12.53 22.82 61.49 12.39 25.72 62.88 12.78 26.82 63.29 12.43 24.83 62.14 11.82 24.20 63.19 10.90 3 0 11.28-999 ?-999 ?-999 ? OXT ACY A2018 mASP~A 117 25.23 63.07 14.00 24.30 62.72 14.13 27.22 62.92 15.47 28.19 63.49 15.97 26.00 63.74 15.03 25.10 64.11 16.22 2 0 11.09-999 ?-999 ?-999 ? OXT ACY A2018 mARG~A 118 27.19 61.61 15.27 26.33 61.27 14.90 29.52 61.00 14.66 30.66 60.69 15.01 28.33 60.75 15.58 27.93 59.28 15.53 2 0 12.63-999 ?-999 ?-999 ? OXT ACY A2018 mPHE~A 119 29.26 61.57 13.49 28.31 61.87 13.39 30.92 63.13 12.51 31.90 63.41 11.81 30.28 61.74 12.46 29.68 61.47 11.07 3 0 14.66-999 ?-999 ?-999 ? O1 SO4 A2007 mLYS~A 120 30.37 64.00 13.35 29.61 63.63 13.89 32.00 65.47 14.48 32.18 64.58 15.31 30.86 65.37 13.47 29.73 66.32 13.84 2 0 15.02-999 ?-999 ?-999 ? O4 SO4 A2007 mGLY.A 121 32.78 66.55 14.37 32.55 67.14 13.60 35.20 66.08 15.06 36.15 66.25 15.85 33.88 66.81 15.30-999.99-999.99-999.99 1 0 18.17-999 ?-999 ?-999 ? O4 SO4 A2007 mSER.A 122 35.27 65.26 14.01 34.40 65.14 13.52 37.39 65.63 12.89 36.86 66.60 12.35 36.53 64.61 13.62 36.27 63.37 12.74 2 0 18.98-999 ?-999 ?-999 ? O1 SO4 A2007 mPRO.A 123 38.72 65.43 12.86 39.04 64.64 13.39 39.49 66.17 10.59 40.02 66.99 9.85 39.62 66.31 12.11 41.01 65.83 12.53 3 0 20.36-999 ?-999 ?-999 ? O1 SO4 A2007 mASN.A 124 38.82 65.11 10.14 38.41 64.56 10.87 37.47 65.43 8.08 36.35 65.27 8.57 38.69 64.77 8.72 38.63 63.25 8.56 2 0 17.75-999 ?-999 ?-999 ? O1 SO4 A2007 mVAL.A 125 37.72 66.16 7.00 38.70 66.18 6.78 36.10 65.97 5.12 34.87 65.95 4.90 36.71 66.87 6.21 37.33 68.14 5.57 3 0 14.91-999 ?-999 ?-999 ? O1 SO4 A2007 mTYR.A 126 36.97 65.22 4.44 37.92 65.34 4.74 36.43 62.90 3.88 37.11 62.52 4.83 36.57 64.32 3.37 37.55 64.40 2.20 3 0 13.85-999 ?-999 ?-999 ? O1 SO4 A2007 mPRO.A 127 35.53 62.11 3.29 35.06 62.50 2.49 36.50 59.84 3.68 36.64 58.88 4.43 35.29 60.76 3.82 34.09 60.27 2.99 3 0 13.51-999 ?-999 ?-999 ? O1 SO4 A2007 mTHR.A 128 37.37 60.15 2.72 37.13 60.96 2.20 39.82 59.86 3.22 40.89 59.29 3.09 38.56 59.38 2.44 38.85 59.38 0.93 2 0 16.72-999 ?-999 ?-999 ? O1 SO4 A2007 mASP.A 129 39.69 60.90 4.03 38.77 61.30 4.04 41.28 60.38 5.86 40.48 59.64 6.48 40.79 61.40 4.84 40.41 62.70 5.55 2 0 18.69-999 ?-999 ?-999 ? O1 SO4 A2007 mVAL^A 130 42.59 60.32 6.03 43.11 60.88 5.38 44.05 60.46 7.89 44.93 61.14 7.35 43.21 59.51 7.06 44.11 58.37 6.47 3 0 19.11-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY^A 131 43.80 60.50 9.19 43.02 59.95 9.49 45.03 60.53 11.32 45.10 59.28 11.31 44.62 61.30 10.08-999.99-999.99-999.99 1 0 17.70-999 ?-999 ?-999 ? O2 SO4 A2003 mPHE^A 132 45.28 61.27 12.39 45.04 62.24 12.27 44.83 60.83 14.74 44.15 61.86 14.90 45.85 60.73 13.61 47.20 61.41 13.92 3 0 14.60-999 ?-999 ?-999 ? O4 SO4 A2003 mSER.A 133 44.70 59.74 15.48 45.32 59.00 15.26 44.19 60.38 17.80 45.38 60.67 17.93 43.69 59.68 16.53 43.29 58.23 16.82 2 0 13.03-999 ?-999 ?-999 ? O4 SO4 A2003 mTHR.A 134 43.26 60.66 18.71 42.34 60.38 18.44 43.80 60.21 21.00 43.09 59.19 21.00 43.56 61.32 19.97 42.40 62.28 20.37 2 0 13.15-999 ?-999 ?-999 ? O4 SO4 A2003 mASP.A 135 44.84 60.37 21.83 45.38 61.20 21.68 44.24 59.53 24.10 43.39 60.41 24.13 45.14 59.37 22.86 46.65 59.27 23.17 2 0 10.34-999 ?-999 ?-999 ? O4 SO4 A2003 mALA.A 136 44.40 58.70 25.13 45.19 58.09 25.05 43.52 60.00 27.12 42.60 60.27 27.89 43.46 58.73 26.26 43.62 57.48 27.13 2 0 11.24-999 ?-999 ?-999 ? O4 SO4 A2003 mSER.A 137 44.62 60.75 26.99 45.28 60.39 26.34 44.40 63.21 26.89 44.53 64.35 27.33 44.81 62.00 27.74 46.25 62.14 28.23 2 0 13.71-999 ?-999 ?-999 ? O4 SO4 A2003 mGLY.A 138 43.91 62.94 25.68 43.95 61.98 25.40 44.30 64.66 23.83 43.92 65.67 23.23 43.37 63.99 24.84-999.99-999.99-999.99 1 0 15.38-999 ?-999 ?-999 ? O4 SO4 A2003 mGLY.A 139 45.49 64.11 23.62 45.71 63.33 24.20 46.82 63.64 21.57 46.56 62.45 21.71 46.38 64.66 22.60-999.99-999.99-999.99 1 0 14.82-999 ?-999 ?-999 ? O4 SO4 A2003 mILE.A 140 47.48 64.10 20.52 47.49 65.09 20.43 49.54 62.86 20.14 50.28 63.77 20.52 48.15 63.17 19.59 48.19 63.76 18.15 3 0 13.43-999 ?-999 ?-999 ? O4 SO4 A2003 mSER.A 141 49.86 61.57 20.23 49.12 60.95 19.96 51.54 59.79 20.03 50.78 59.28 19.22 51.18 61.11 20.71 51.17 60.92 22.22 2 0 11.07-999 ?-999 ?-999 ? O4 SO4 A2003 mGLN.A 142 52.69 59.22 20.38 53.26 59.76 21.00 52.06 56.78 20.23 52.05 55.74 19.59 53.06 57.90 19.87 54.52 57.56 20.25 2 0 8.68-999 ?-999 ?-999 ? O4 SO4 A2003 mGLU.A 143 51.19 57.03 21.23 51.38 57.90 21.69 48.90 56.21 20.67 48.01 55.34 20.72 50.08 56.15 21.63 49.55 56.51 23.02 2 0 5.97-999 ?-999 ?-999 ? O4 SO4 A2003 mSER.A 144 48.85 57.27 19.86 49.57 57.95 20.01 48.04 56.44 17.71 49.06 55.73 17.65 47.82 57.40 18.85 47.76 58.83 18.32 2 0 8.48-999 ?-999 ?-999 ? O4 SO4 A2003 mGLY.A 145 47.06 56.42 16.82 46.25 56.96 17.08 46.29 56.28 14.49 46.11 57.49 14.41 47.16 55.68 15.56-999.99-999.99-999.99 1 0 9.51-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU^A 146 45.71 55.41 13.68 45.82 54.46 13.98 43.53 56.24 12.74 42.74 55.48 13.30 44.99 55.83 12.46 45.06 54.71 11.44 3 0 12.35-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU^A 147 43.18 57.47 12.36 43.95 58.05 12.06 41.31 58.16 10.93 41.74 59.10 10.23 41.80 57.92 12.37 41.63 59.17 13.24 3 0 14.88-999 ?-999 ?-999 ? O2 SO4 A2003 mVAL^A 148 40.44 57.28 10.45 40.11 56.61 11.10 38.60 57.84 8.92 37.75 57.51 9.76 40.05 57.35 9.04 40.34 56.02 8.26 3 0 17.69-999 ?-999 ?-999 ? O2 SO4 A2003 mSER.A 149 38.34 58.64 7.88 39.13 58.79 7.29 36.42 59.90 8.88 37.17 60.44 9.72 37.01 59.22 7.63 36.03 58.18 7.06 2 0 16.92-999 ?-999 ?-999 ? O1 SO4 A2007 mTYR.A 150 35.10 59.83 9.02 34.63 59.26 8.35 34.41 59.88 11.44 33.35 59.73 12.04 34.42 60.56 10.07 33.02 60.92 9.60 3 0 15.77-999 ?-999 ?-999 ? O1 SO4 A2007 mGLY.A 151 35.58 59.49 11.94 36.36 59.59 11.31 36.02 57.49 13.44 35.90 56.93 14.54 35.69 58.97 13.30-999.99-999.99-999.99 1 0 18.61-999 ?-999 ?-999 ? O2 SO4 A2003 mVAL^A 152 36.46 56.84 12.36 36.46 57.39 11.52 38.28 55.36 13.06 39.29 55.55 12.37 36.89 55.44 12.44 36.88 54.70 11.10 3 0 16.49-999 ?-999 ?-999 ? O2 SO4 A2003 mASN^A 153 38.31 55.09 14.36 37.40 54.98 14.75 40.07 53.54 15.11 39.59 52.67 15.86 39.54 54.97 15.14 39.33 55.46 16.58 2 0 12.93-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU.A 154 41.05 53.32 14.24 41.33 54.14 13.74 42.55 51.65 15.24 42.68 50.47 15.60 41.65 52.01 14.05 42.45 51.97 12.72 3 0 10.99-999 ?-999 ?-999 ? O2 SO4 A2003 mARG.A 155 43.17 52.66 15.83 42.99 53.56 15.42 43.33 51.77 18.15 43.87 50.83 18.72 44.03 52.47 16.97 44.65 53.81 17.41 2 0 -7.70-999 ?-999 ?-999 ? O2 SO4 A2003s mTHR.A 156 42.12 52.20 18.51 41.75 52.91 17.91 40.43 50.57 19.32 39.75 50.04 20.19 41.43 51.66 19.69 40.65 52.76 20.45 2 0 8.08-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU.A 157 40.36 50.25 18.03 41.04 50.71 17.45 39.66 47.94 18.11 40.70 47.33 17.84 39.38 49.31 17.51 39.47 49.26 15.97 3 0 10.25-999 ?-999 ?-999 ? O2 SO4 A2003 mTHR~A 158 38.72 47.49 18.95 37.91 48.07 18.99 38.65 44.96 18.93 38.02 44.99 17.86 38.88 46.25 19.73 37.93 46.26 20.98 2 0 10.29-999 ?-999 ?-999 ? O2 SO4 A2003 mPRO~A 159 39.18 43.81 19.45 39.79 43.95 20.23 37.39 42.16 18.80 36.96 41.57 17.81 38.88 42.47 18.90 39.54 41.52 19.92 3 0 11.96-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY~A 160 36.62 42.54 19.82 37.12 42.91 20.60 34.50 43.19 18.63 33.65 42.64 17.94 35.17 42.44 19.78-999.99-999.99-999.99 1 0 15.01-999 ?-999 ?-999 ? O2 SO4 A2003 mTHR~A 161 34.87 44.46 18.43 35.53 44.80 19.10 34.76 44.65 15.98 33.93 44.55 15.08 34.35 45.26 17.33 34.85 46.71 17.40 2 0 15.39-999 ?-999 ?-999 ? O2 SO4 A2003 mTRP~A 162 36.02 44.23 15.87 36.58 44.41 16.67 35.67 42.37 14.23 35.34 42.25 13.05 36.51 43.56 14.66 38.00 43.17 14.80 3 0 15.02-999 ?-999 ?-999 ? O2 SO4 A2003 mGLN~A 163 35.32 41.51 15.19 35.66 41.77 16.09 33.06 40.59 14.63 32.40 39.83 13.92 34.53 40.29 14.95 34.60 39.37 16.17 2 0 17.83-999 ?-999 ?-999 ? O2 SO4 A2003 mALA~A 164 32.55 41.70 15.18 33.21 42.20 15.73 30.95 42.86 13.65 29.85 42.94 13.14 31.15 42.11 14.99 30.69 42.97 16.16 2 0 19.92-999 ?-999 ?-999 ? O2 SO4 A2003 mMETA 165 32.04 43.36 13.10 32.89 43.10 13.58 31.68 43.42 10.66 32.32 42.42 10.33 32.03 44.20 11.92 33.38 44.87 11.76 2 0 19.89-999 ?-999 ?-999 ? O2 SO4 A2003 mTHR~A 166 30.65 43.90 9.98 30.24 44.71 10.41 30.75 44.18 7.60 30.25 45.25 7.24 30.13 43.33 8.74 28.57 43.34 8.77 2 0 22.99-999 ?-999 ?-999 ? O ACY A2018 mLEU~A 167 31.86 43.69 7.06 32.10 42.78 7.38 33.08 43.59 4.87 33.50 42.44 5.06 32.66 44.46 6.09 33.87 45.07 6.82 3 0 22.87-999 ?-999 ?-999 ? O2 SO4 A2003 mPRO~A 168 32.93 44.11 3.63 32.49 45.01 3.61 34.89 43.11 2.47 35.65 43.97 2.94 33.38 43.39 2.41 33.08 44.38 1.28 3 0 24.39-999 ?-999 ?-999 ? O1 SO4 A2007 mGLU~A 169 35.33 41.95 1.99 34.66 41.47 1.42 37.85 42.27 1.74 38.96 42.17 2.28 36.67 41.45 2.29 36.80 39.98 1.88 2 0 24.08-999 ?-999 ?-999 ? O2 SO4 A2003 mASP~A 170 37.63 43.07 0.69 36.71 43.00 0.30 38.98 45.14 1.15 40.13 45.53 1.36 38.71 43.98 0.20 38.43 44.50 -1.21 2 0 24.31-999 ?-999 ?-999 ? O2 SO4 A2003 mILE~A 171 37.92 45.69 1.74 37.04 45.32 1.44 38.69 46.23 4.03 39.63 46.84 4.55 38.07 46.76 2.73 36.75 47.52 2.99 3 0 21.96-999 ?-999 ?-999 ? O2 SO4 A2003 mLYS~A 172 38.18 45.10 4.52 37.35 44.80 4.05 40.29 44.22 5.46 41.06 44.57 6.35 38.77 44.37 5.64 38.11 42.99 5.80 2 0 19.49-999 ?-999 ?-999 ? O2 SO4 A2003 mALA~A 173 40.69 43.74 4.30 39.95 43.55 3.66 42.91 44.81 3.88 44.06 44.87 4.26 42.11 43.51 4.00 42.25 42.67 2.71 2 0 19.74-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU~A 174 42.29 45.86 3.36 41.37 45.67 3.00 43.23 47.71 4.70 44.28 48.27 4.95 42.92 47.17 3.32 42.03 48.17 2.59 3 0 19.48-999 ?-999 ?-999 ? O2 SO4 A2003 mVAL~A 175 42.28 47.54 5.61 41.60 46.85 5.37 42.78 47.49 8.03 43.20 48.07 9.05 42.24 48.30 6.84 40.77 48.85 6.99 3 0 16.35-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY~A 176 42.81 46.16 7.89 42.56 45.86 6.97 44.53 45.50 9.59 44.65 45.51 10.83 43.18 45.24 8.96-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? O2 SO4 A2003 mPRO~A 177 45.58 45.71 8.76 45.36 45.64 7.78 47.04 47.33 10.08 48.03 47.54 10.76 46.92 46.01 9.30 47.81 46.05 8.04 3 0 12.99-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY~A 178 46.03 48.19 10.00 45.28 47.92 9.40 45.43 49.33 12.11 45.57 50.24 12.91 46.07 49.42 10.74-999.99-999.99-999.99 1 0 11.45-999 ?-999 ?-999 ? O2 SO4 A2003 mVAL~A 179 44.71 48.24 12.37 44.71 47.56 11.64 44.97 47.91 14.82 45.79 46.99 14.83 43.99 48.08 13.64 43.00 46.88 13.61 3 0 9.48-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY~A 180 44.87 48.81 15.80 44.14 49.47 15.65 47.14 49.35 16.70 48.02 49.33 17.56 45.74 48.82 16.99-999.99-999.99-999.99 1 0 5.68-999 ?-999 ?-999 ? O2 SO4 A2003 mLEU~A 181 47.36 49.81 15.48 46.55 49.84 14.90 49.02 51.62 15.59 48.24 52.56 15.41 48.69 50.21 15.06 48.81 50.13 13.53 3 0 6.98-999 ?-999 ?-999 ? O2 SO4 A2003 mARG~A 182 50.18 51.71 16.24 50.68 50.84 16.27 51.52 53.74 15.86 52.22 53.19 15.01 50.71 52.92 16.84 51.63 52.53 18.02 2 0 -6.63-999 ?-999 ?-999 ? O4 SO4 A2003s mLEU~A 183 51.49 55.06 16.04 50.87 55.34 16.77 53.77 55.63 15.17 54.46 55.88 14.19 52.29 55.99 15.23 52.19 57.40 15.83 3 0 9.79-999 ?-999 ?-999 ? O4 SO4 A2003 mASP~A 184 54.28 55.07 16.24 53.64 54.87 16.98 56.03 53.37 15.78 57.17 52.97 15.89 55.70 54.79 16.27 56.27 55.05 17.67 2 0 9.76-999 ?-999 ?-999 ? O4 SO4 A2003 mALA~A 185 55.04 52.63 15.27 54.15 53.08 15.25 56.18 51.34 13.56 56.10 52.31 12.82 55.28 51.26 14.80 54.01 50.58 14.48 2 0 9.19-999 ?-999 ?-999 ? O1 SO4 A2003 mPRO~A 186 57.04 50.31 13.33 56.99 49.56 13.99 57.22 50.35 10.84 57.70 50.98 9.90 57.96 50.34 12.19 58.74 49.03 12.35 3 0 12.49-999 ?-999 ?-999 ? O1 SO4 A2003 mASN~A 187 56.07 49.68 10.77 55.84 49.21 11.62 54.15 50.70 9.48 53.36 50.68 8.55 55.24 49.64 9.57 54.63 48.24 9.37 2 0 13.49-999 ?-999 ?-999 ? O1 SO4 A2003 mPHE~A 188 54.11 51.64 10.43 54.84 51.59 11.12 52.94 53.44 9.10 51.86 53.51 8.52 53.07 52.66 10.43 53.23 53.67 11.56 3 0 12.84-999 ?-999 ?-999 ? O1 SO4 A2003 mSER~A 189 54.05 54.05 8.68 54.80 53.97 9.34 53.60 54.01 6.22 52.85 54.58 5.40 54.19 54.78 7.41 55.67 55.04 7.17 2 0 16.58-999 ?-999 ?-999 ? O1 SO4 A2003 mASP~A 190 53.93 52.72 6.13 54.50 52.39 6.88 52.02 51.69 5.07 51.36 51.88 4.07 53.50 51.87 5.01 54.16 50.49 5.04 2 0 17.83-999 ?-999 ?-999 ? O1 SO4 A2003 mVAL~A 191 51.51 51.32 6.24 52.16 51.29 7.00 49.23 52.27 6.14 48.26 52.25 5.42 50.10 51.00 6.36 49.79 50.28 7.70 3 0 15.75-999 ?-999 ?-999 ? O2 SO4 A2003 mPHE~A 192 49.65 53.36 6.76 50.42 53.20 7.37 48.94 55.03 5.07 47.88 55.42 4.58 49.04 54.67 6.57 49.94 55.63 7.39 3 0 16.42-999 ?-999 ?-999 ? O2 SO4 A2003 mASN~A 193 50.04 54.85 4.35 50.80 54.46 4.87 49.21 54.31 2.12 48.49 54.79 1.25 50.13 55.20 2.95 51.58 55.09 2.49 2 0 20.06-999 ?-999 ?-999 ? O2 SO4 A2003 mTHR~A 194 49.22 53.02 2.45 49.87 52.78 3.18 46.87 52.33 2.03 46.09 52.31 1.09 48.36 52.04 1.81 48.73 50.60 2.20 2 0 20.34-999 ?-999 ?-999 ? O2 SO4 A2003 mILE~A 195 46.47 52.59 3.27 47.19 52.59 3.95 44.60 54.11 2.83 43.60 54.10 2.11 45.04 52.85 3.55 44.71 52.93 5.08 3 0 19.13-999 ?-999 ?-999 ? O2 SO4 A2003 mLYS~A 196 45.35 55.18 2.99 46.13 55.03 3.59 44.92 56.37 0.82 44.02 57.00 0.26 45.05 56.46 2.35 46.12 57.49 2.72 2 0 21.31-999 ?-999 ?-999 ? O2 SO4 A2003 mSER~A 197 45.78 55.59 0.14 46.43 55.11 0.73 44.70 54.48 -1.82 44.41 54.43 -3.02 45.75 55.45 -1.33 47.10 54.94 -1.88 2 0 23.77-999 ?-999 ?-999 ? O1 SO4 A2006 mGLY~A 198 44.19 53.64 -0.93 44.43 53.83 0.02 41.88 52.84 -1.10 41.02 52.10 -1.58 43.34 52.55 -1.34-999.99-999.99-999.99 1 0 23.08-999 ?-999 ?-999 ? O1 SO4 A2006 mLEU~A 199 41.60 53.90 -0.36 42.40 54.40 -0.02 39.60 55.09 -1.21 40.27 55.75 -1.97 40.23 54.29 -0.08 40.11 55.10 1.23 3 0 20.39-999 ?-999 ?-999 ? O1 SO4 A2007 mARG~A 200 38.27 55.01 -1.28 37.87 54.37 -0.61 36.23 56.24 -1.48 35.94 55.76 -0.37 37.48 55.76 -2.23 37.11 54.90 -3.45 2 0 17.28-999 ?-999 ?-999 ? O1 SO4 A2006 mTYR~A 201 35.54 57.21 -2.06 35.91 57.49 -2.95 33.38 56.77 -0.96 33.01 56.80 0.20 34.36 57.82 -1.47 33.69 58.73 -2.50 3 0 13.66-999 ?-999 ?-999 ? O1 SO4 A2007 mTHR~A 202 32.97 55.84 -1.83 33.41 55.89 -2.72 32.41 53.91 -0.35 31.67 53.61 0.57 31.95 54.85 -1.45 31.46 54.06 -2.67 2 0 13.86-999 ?-999 ?-999 ? O1 SO4 A2007 mTHR~A 203 33.66 53.47 -0.46 34.15 53.87 -1.23 34.66 53.07 1.82 34.63 52.35 2.84 34.26 52.49 0.46 35.49 51.80 -0.17 2 0 17.06-999 ?-999 ?-999 ? O1 SO4 A2007 mALA~A 204 35.03 54.36 1.83 35.11 54.79 0.93 33.99 55.15 3.88 33.96 54.90 5.07 35.30 55.06 3.09 35.89 56.42 2.84 2 0 16.24-999 ?-999 ?-999 ? O1 SO4 A2007 mVAL~A 205 32.90 55.49 3.20 33.09 55.76 2.26 31.16 54.03 4.27 30.61 53.86 5.37 31.56 55.44 3.81 30.50 56.10 2.90 3 0 13.54-999 ?-999 ?-999 ? O1 SO4 A2007 mTHR~A 206 31.48 53.00 3.47 31.96 53.26 2.63 31.83 51.26 5.20 31.23 50.65 6.09 31.14 51.63 3.86 31.47 50.61 2.73 2 0 16.36-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 207 33.10 51.66 5.32 33.45 52.12 4.50 33.36 52.24 7.72 33.25 51.70 8.82 33.91 51.46 6.52 35.35 51.87 6.24 3 0 18.73-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 208 33.03 53.51 7.50 33.18 53.81 6.56 31.27 53.74 9.20 31.15 53.71 10.44 32.49 54.38 8.55 32.15 55.76 7.97 3 0 16.71-999 ?-999 ?-999 ? O1 SO4 A2007 mLEU~A 209 30.41 53.20 8.36 30.68 53.26 7.40 29.38 51.19 9.45 28.70 50.87 10.44 29.17 52.57 8.80 28.17 52.49 7.64 3 0 16.60-999 ?-999 ?-999 ? O1 SO4 A2007 mALA~A 210 30.30 50.40 8.91 30.69 50.77 8.07 31.13 49.24 10.95 30.67 48.51 11.82 30.69 49.09 9.49 31.81 48.44 8.68 2 0 19.78-999 ?-999 ?-999 ? O ACY A2018 mTYR~A 211 32.00 50.22 11.16 32.24 50.72 10.33 31.56 51.01 13.46 31.47 50.41 14.52 32.58 50.55 12.44 33.58 51.68 12.24 3 0 18.71-999 ?-999 ?-999 ? O2 SO4 A2003 mPHE~A 212 30.81 52.07 13.16 30.98 52.45 12.25 28.65 51.70 14.42 27.93 51.86 15.43 29.83 52.63 14.12 29.37 54.05 13.73 3 0 15.72-999 ?-999 ?-999 ? O ACY A2018 mALA~A 213 28.44 50.72 13.56 29.06 50.72 12.77 27.89 48.59 14.67 27.11 47.79 15.16 27.39 49.74 13.79 26.85 49.23 12.47 2 0 15.16-999 ?-999 ?-999 ? O ACY A2018 mALA~A 214 29.21 48.53 14.87 29.71 49.33 14.53 30.56 47.76 16.84 30.77 46.89 17.68 29.84 47.40 15.53 30.81 46.74 14.58 2 0 17.91-999 ?-999 ?-999 ? O ACY A2018 mILE~A 215 30.93 49.03 17.00 30.69 49.63 16.24 30.86 49.17 19.46 29.64 49.31 19.50 31.65 49.47 18.20 32.03 50.98 18.19 3 0 17.39-999 ?-999 ?-999 ? O2 SO4 A2003 mGLY~A 216 31.61 48.73 20.47 32.59 48.76 20.29 31.01 46.75 21.81 31.12 46.19 22.90 31.05 48.27 21.73-999.99-999.99-999.99 1 0 17.59-999 ?-999 ?-999 ? O2 SO4 A2003 mSER~A 217 30.84 46.10 20.66 30.86 46.71 19.87 29.35 44.16 21.23 29.36 43.58 22.32 30.65 44.63 20.54 31.89 43.87 21.06 2 0 18.49-999 ?-999 ?-999 ? O2 SO4 A2003 mALA~B 2 -34.48 42.72 52.32 -35.10 43.14 51.66 -32.31 41.44 52.70 -31.18 41.72 53.11 -33.55 42.09 53.33 -34.32 41.08 54.25 2 0 40.60-999 ?-999 ?-999 ? O2 SO4 H2005 mGLU~B 3 -32.52 40.56 51.71 -33.47 40.46 51.44 -30.73 40.56 49.93 -30.87 40.21 48.76 -31.41 39.83 51.08 -31.84 38.44 50.66 2 0 42.17-999 ?-999 ?-999 ? O2 SO4 H2005 mILE~B 4 -29.97 41.56 50.29 -29.99 41.74 51.28 -27.72 41.94 49.51 -27.32 41.35 50.51 -29.19 42.33 49.35 -29.40 43.86 49.58 3 0 39.28-999 ?-999 ?-999 ? O2 SO4 H2005 mASN~B 5 -26.91 42.22 48.50 -27.35 42.54 47.66 -24.79 43.17 47.91 -25.40 43.85 47.08 -25.49 42.06 48.67 -25.06 40.63 48.26 2 0 38.47-999 ?-999 ?-999 ? O4 SO4 C2001 mILE~B 6 -23.52 43.42 48.22 -23.10 42.78 48.87 -22.56 44.48 46.13 -22.41 45.52 45.48 -22.83 44.56 47.64 -21.53 44.92 48.44 3 0 34.72-999 ?-999 ?-999 ? O3 SO4 C2001 mTYR~B 7 -22.47 43.27 45.59 -22.51 42.53 46.26 -23.56 43.50 43.36 -23.44 44.26 42.42 -22.32 43.04 44.14 -22.03 41.56 43.81 3 0 33.97-999 ?-999 ?-999 ? O3 SO4 D2009 mGLN~B 8 -24.74 43.04 43.78 -24.67 42.52 44.63 -26.73 44.50 43.58 -27.56 45.08 42.87 -26.01 43.25 43.08 -26.93 42.00 43.23 2 0 34.89-999 ?-999 ?-999 ? O ACY B2017 mASN~B 9 -26.43 44.89 44.81 -25.73 44.34 45.26 -26.05 46.95 46.03 -26.05 47.16 47.25 -27.09 46.04 45.43 -28.09 45.59 46.53 2 0 34.93-999 ?-999 ?-999 ? O ACY B2017 mPRO~B 10 -25.13 47.48 45.20 -25.23 47.28 44.23 -24.55 49.60 46.42 -24.01 50.00 47.44 -24.07 48.30 45.79 -23.16 48.59 44.60 3 0 32.31-999 ?-999 ?-999 ? O ACY B2017 mGLY~B 11 -25.53 50.25 45.82 -25.90 49.80 45.01 -26.68 51.35 47.67 -26.49 52.13 48.58 -26.00 51.54 46.35-999.99-999.99-999.99 1 0 29.85-999 ?-999 ?-999 ? O2 SO4 H2005 mGLN~B 12 -27.47 50.29 47.79 -27.51 49.70 46.98 -27.29 49.55 50.12 -27.41 50.00 51.24 -28.21 50.04 49.01 -29.32 49.03 48.78 2 0 31.50-999 ?-999 ?-999 ? O2 SO4 H2005 mSER~B 13 -26.39 48.63 49.76 -26.51 48.30 48.82 -24.48 49.27 51.27 -24.32 49.33 52.48 -25.33 48.16 50.65 -24.44 47.16 49.89 2 0 33.22-999 ?-999 ?-999 ? O2 SO4 H2005 mLEU~B 14 -23.91 50.13 50.44 -24.07 49.95 49.47 -23.97 52.33 51.65 -23.56 52.86 52.66 -23.13 51.25 50.95 -22.31 51.86 49.82 3 0 30.16-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 15 -25.13 52.68 51.09 -25.27 52.33 50.17 -26.31 53.06 53.28 -26.31 53.89 54.19 -26.10 53.51 51.82 -27.43 53.56 51.09 2 0 28.05-999 ?-999 ?-999 ? O2 SO4 H2005 mASN~B 16 -26.52 51.75 53.51 -26.52 51.17 52.70 -25.54 51.64 55.77 -25.76 52.08 56.89 -26.71 51.24 54.87 -26.91 49.72 54.87 2 0 30.84-999 ?-999 ?-999 ? O2 SO4 H2005 mILE~B 17 -24.31 51.48 55.26 -24.30 51.12 54.33 -22.98 53.34 56.27 -22.69 53.76 57.39 -23.10 51.83 56.01 -21.83 51.37 55.30 3 0 30.45-999 ?-999 ?-999 ? O2 SO4 H2005 mTYR~B 18 -23.23 54.13 55.24 -23.50 53.65 54.40 -24.21 56.19 56.22 -23.98 57.17 56.92 -23.11 55.59 55.36 -22.94 56.27 53.98 3 0 26.65-999 ?-999 ?-999 ? O2 SO4 H2005 mLYS~B 19 -25.38 55.57 56.23 -25.44 54.81 55.59 -26.09 55.81 58.62 -26.49 56.61 59.50 -26.46 56.00 57.12 -27.76 55.28 56.74 2 0 26.86-999 ?-999 ?-999 ? O2 SO4 H2005 mGLY~B 20 -25.34 54.75 58.89 -25.20 54.14 58.11 -23.70 55.51 60.55 -23.65 55.95 61.69 -24.78 54.49 60.20-999.99-999.99-999.99 1 0 29.31-999 ?-999 ?-999 ? O2 SO4 H2005 mPHE~B 21 -22.86 55.89 59.60 -22.94 55.37 58.75 -22.64 58.30 60.05 -22.33 59.02 61.00 -21.90 56.99 59.81 -20.92 57.16 58.62 3 0 26.96-999 ?-999 ?-999 ? O3 SO4 H2005 mALA~B 22 -23.64 58.59 59.21 -23.82 57.90 58.51 -25.04 59.97 60.70 -25.09 61.06 61.26 -24.39 59.84 59.32 -25.41 59.97 58.19 2 0 24.10-999 ?-999 ?-999 ? O2 SO4 H2005 mARG~B 23 -25.52 58.85 61.24 -25.49 58.05 60.65 -24.97 59.02 63.67 -25.17 59.78 64.58 -26.06 58.82 62.61 -26.87 57.55 62.90 2 0 26.58-999 ?-999 ?-999 ? O3 SO4 H2005 mGLN~B 24 -23.84 58.32 63.55 -23.85 57.62 62.83 -22.43 60.09 64.43 -22.27 60.70 65.48 -22.69 58.59 64.42 -21.43 57.87 63.94 2 0 27.51-999 ?-999 ?-999 ? O3 SO4 H2005 mCSS~B 25 -22.38 60.68 63.24 -22.47 60.04 62.48 -23.27 62.95 63.75 -22.98 63.67 64.71 -22.19 62.12 63.06 -22.13 62.46 61.58 2 0 23.81-999 ?-999 ?-999 ? O3 SO4 H2005 mASN~B 26 -24.50 62.85 63.26 -24.61 62.17 62.54 -26.92 63.01 63.56 -27.39 62.90 62.42 -25.58 63.70 63.76 -25.55 65.06 63.03 2 0 23.01-999 ?-999 ?-999 ? O3 SO4 H2005 mPRO~B 27 -27.52 62.52 64.66 -27.02 62.64 65.51 -29.92 62.72 63.95 -30.91 62.19 63.44 -28.83 61.85 64.59 -29.16 61.57 66.06 3 0 25.51-999 ?-999 ?-999 ? O3 SO4 H2005 mGLY~B 28 -29.74 64.04 63.96 -28.90 64.33 64.43 -30.44 65.27 61.87 -31.25 65.95 61.23 -30.68 64.97 63.35-999.99-999.99-999.99 1 0 22.89-999 ?-999 ?-999 ? O3 SO4 H2005 mPHE~B 29 -29.33 64.78 61.34 -28.69 64.38 62.00 -30.09 63.97 59.17 -30.27 62.80 59.52 -29.08 64.85 59.90 -27.65 64.40 59.58 3 0 20.70-999 ?-999 ?-999 ? O3 SO4 H2005 mVAL~B 30 -30.76 64.54 58.17 -30.55 65.50 58.02 -31.00 63.07 56.21 -30.53 63.71 55.28 -31.72 63.78 57.37 -32.87 64.64 56.83 3 0 21.11-999 ?-999 ?-999 ? O2 SO4 H2005 mPHE~B 31 -30.95 61.75 56.28 -31.48 61.35 57.03 -30.93 60.90 53.99 -32.10 60.54 53.96 -30.17 60.98 55.35 -29.86 59.61 55.97 3 0 22.31-999 ?-999 ?-999 ? O2 SO4 H2005 mPRO~B 32 -30.26 61.28 52.88 -29.32 61.59 53.00 -30.87 59.82 51.00 -30.03 59.55 50.14 -30.96 61.23 51.58 -30.21 62.26 50.73 3 0 21.42-999 ?-999 ?-999 ? O2 SO4 H2005 mGLU~B 33 -31.71 58.92 51.50 -32.46 59.30 52.05 -31.76 57.15 49.78 -30.91 56.51 49.18 -31.52 57.50 51.23 -32.35 56.61 52.18 2 0 25.06-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 34 -32.89 57.58 49.21 -33.47 58.14 49.80 -32.14 57.67 46.84 -31.75 56.91 45.97 -33.22 57.22 47.83 -34.60 57.75 47.41 2 0 25.71-999 ?-999 ?-999 ? O2 SO4 H2005 mGLN~B 35 -31.65 58.90 46.99 -32.05 59.40 47.76 -29.30 58.71 46.25 -28.66 58.45 45.24 -30.61 59.44 46.12 -30.38 60.93 46.39 2 0 22.87-999 ?-999 ?-999 ? O2 SO4 H2005 mTHR~B 36 -28.90 58.39 47.48 -29.54 58.68 48.19 -27.68 56.29 47.16 -26.71 55.86 46.55 -27.65 57.69 47.76 -27.37 57.59 49.30 2 0 23.85-999 ?-999 ?-999 ? O2 SO4 H2005 mILE~B 37 -28.80 55.59 47.32 -29.49 56.06 47.87 -28.88 54.40 45.19 -28.09 53.69 44.54 -28.97 54.26 46.71 -30.32 53.63 47.10 3 0 27.48-999 ?-999 ?-999 ? O2 SO4 H2005 mGLU~B 38 -29.67 55.32 44.63 -30.23 55.84 45.27 -28.34 55.93 42.60 -27.88 55.30 41.65 -29.71 55.53 43.19 -30.79 56.54 42.79 2 0 26.83-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 39 -27.66 56.91 43.22 -28.16 57.32 43.98 -25.28 56.19 42.79 -24.47 56.03 41.86 -26.30 57.31 42.78 -25.76 58.47 43.61 2 0 24.69-999 ?-999 ?-999 ? O2 SO4 H2005 mTRP~B 40 -25.29 55.41 43.87 -26.02 55.58 44.52 -24.52 53.12 43.22 -23.64 52.29 43.05 -24.25 54.40 44.01 -23.93 54.18 45.47 3 0 27.21-999 ?-999 ?-999 ? O2 SO4 H2005 mASP~B 41 -25.72 53.04 42.66 -26.34 53.77 42.93 -25.71 52.31 40.28 -25.69 51.45 39.46 -26.09 51.97 41.73 -27.59 51.80 41.79 2 0 28.72-999 ?-999 ?-999 ? O ACY B2017 mILE~B 42 -25.45 53.58 39.98 -25.46 54.19 40.78 -24.16 53.17 37.84 -24.40 52.86 36.67 -25.19 54.04 38.62 -24.80 55.59 38.58 3 0 25.26-999 ?-999 ?-999 ? O ACY B2017 mPRO~B 43 -23.00 52.84 38.45 -22.87 53.17 39.38 -22.51 50.66 37.32 -22.18 50.20 36.22 -22.03 52.05 37.73 -20.86 51.99 38.70 3 0 24.07-999 ?-999 ?-999 ? O ACY B2017 mLEU~B 44 -23.30 50.03 38.19 -23.41 50.51 39.07 -25.06 48.86 36.85 -25.25 47.92 36.06 -23.93 48.77 37.89 -24.42 48.09 39.17 3 0 27.36-999 ?-999 ?-999 ? O ACY B2017 mARG~B 45 -25.79 49.97 36.86 -25.54 50.61 37.58 -26.34 50.58 34.49 -27.08 50.51 33.51 -26.86 50.22 35.88 -27.83 51.30 36.40 2 0 26.75-999 ?-999 ?-999 ? OXT ACY F2014 mLEU~B 46 -25.08 50.99 34.41 -24.64 51.11 35.30 -23.73 49.98 32.64 -23.62 49.76 31.43 -24.40 51.25 33.15 -23.35 52.37 33.30 3 0 23.50-999 ?-999 ?-999 ? OXT ACY F2014 mHIS~B 47 -23.31 49.14 33.58 -23.51 49.44 34.51 -23.25 46.70 33.98 -22.64 46.14 34.92 -22.63 47.90 33.26 -21.13 48.03 33.55 3 0 25.35-999 ?-999 ?-999 ? O ACY B2017 mPRO~B 48 -24.46 46.27 33.53 -24.90 46.84 32.83 -24.15 43.82 33.88 -24.23 42.89 34.67 -25.06 45.03 34.06 -26.35 44.87 33.24 3 0 29.04-999 ?-999 ?-999 ? OXT ACY F2014 mGLU~B 49 -23.27 43.81 32.88 -23.27 44.65 32.33 -21.32 42.47 33.72 -20.55 41.50 33.67 -22.41 42.64 32.65 -21.75 42.66 31.26 2 0 26.85-999 ?-999 ?-999 ? O2 SO4 D2002 mPHE~B 50 -21.24 43.40 34.67 -21.80 44.21 34.51 -20.73 41.95 36.65 -19.88 41.36 37.31 -20.36 43.21 35.85 -20.38 44.40 36.80 3 0 27.07-999 ?-999 ?-999 ? O2 SO4 D2002 mILE~B 51 -22.02 41.58 36.56 -22.58 42.21 36.03 -23.28 39.60 36.06 -24.47 39.81 35.85 -22.56 40.38 37.17 -23.59 40.71 38.29 3 0 30.17-999 ?-999 ?-999 ? O2 SO4 D2002 mPRO~B 52 -22.55 38.75 35.32 -21.60 38.66 35.63 -24.29 37.13 34.56 -24.12 36.20 35.35 -23.11 38.03 34.17 -21.94 37.18 33.69 3 0 29.51-999 ?-999 ?-999 ? O2 SO4 D2002 mGLY~B 53 -25.46 37.41 33.99 -25.43 38.21 33.38 -27.13 36.55 35.68 -27.77 35.57 36.07 -26.68 36.63 34.22-999.99-999.99-999.99 1 0 32.81-999 ?-999 ?-999 ? O2 SO4 D2002 mGLY~B 54 -26.80 37.54 36.50 -26.29 38.28 36.06 -26.35 36.60 38.84 -26.72 36.37 40.01 -27.18 37.51 37.92-999.99-999.99-999.99 1 0 34.87-999 ?-999 ?-999 ? O2 SO4 D2002 mASP~B 55 -25.24 36.09 38.33 -25.04 36.41 37.40 -23.19 35.89 39.67 -22.26 36.25 38.95 -24.38 35.16 39.06 -23.88 34.09 38.09 2 0 34.10-999 ?-999 ?-999 ? O3 SO4 D2009 mILE~B 56 -23.23 36.12 40.98 -24.02 35.71 41.43 -20.83 36.17 41.75 -19.80 36.79 41.97 -22.18 36.90 41.68 -22.61 37.34 43.11 3 0 32.84-999 ?-999 ?-999 ? O3 SO4 D2009 mSER~B 57 -20.84 34.86 41.55 -21.75 34.46 41.41 -18.90 34.28 40.21 -17.74 33.90 40.06 -19.62 34.09 41.54 -19.92 32.63 41.81 2 0 30.97-999 ?-999 ?-999 ? O3 SO4 D2009 mLYS~B 58 -19.58 34.89 39.24 -20.54 35.07 39.47 -18.72 36.77 37.90 -18.43 37.31 36.83 -18.98 35.25 37.98 -19.83 34.74 36.81 2 0 28.72-999 ?-999 ?-999 ? O3 SO4 D2009 mALA~B 59 -18.80 37.45 39.05 -18.99 36.87 39.84 -17.30 39.37 38.56 -16.29 38.67 38.69 -18.62 38.91 39.15 -18.73 39.38 40.60 2 0 28.39-999 ?-999 ?-999 ? O3 SO4 D2009 mASP~B 60 -17.31 40.54 37.91 -18.22 40.96 37.90 -15.06 41.46 38.34 -15.35 42.13 39.31 -16.13 41.13 37.28 -16.53 42.40 36.51 2 0 25.33-999 ?-999 ?-999 ? O3 SO4 D2009 mGLN~B 61 -13.83 40.97 38.12 -13.76 40.50 37.24 -12.47 42.55 39.42 -12.29 42.87 40.61 -12.70 41.10 39.04 -11.39 40.59 38.41 2 0 23.01-999 ?-999 ?-999 ? O3 SO4 D2009 mGLN~B 62 -12.40 43.42 38.42 -12.57 43.04 37.51 -13.22 45.50 39.45 -12.94 46.30 40.32 -12.11 44.82 38.68 -11.84 45.60 37.40 2 0 22.71-999 ?-999 ?-999 ? O3 SO4 D2009 mTYR~B 63 -14.46 45.20 39.10 -14.53 44.63 38.28 -15.54 45.18 41.29 -15.72 45.96 42.22 -15.62 45.66 39.86 -16.89 45.12 39.25 3 0 26.44-999 ?-999 ?-999 ? O3 SO4 D2009 mSER~B 64 -15.28 43.88 41.46 -15.18 43.36 40.62 -14.04 43.99 43.58 -14.22 44.31 44.75 -15.16 43.30 42.79 -14.94 41.79 42.71 2 0 27.20-999 ?-999 ?-999 ? O3 SO4 D2009 mTHR~B 65 -12.90 44.24 42.94 -12.87 43.89 42.01 -12.19 46.40 44.05 -11.74 46.84 45.08 -11.79 44.99 43.59 -10.51 44.99 42.72 2 0 25.23-999 ?-999 ?-999 ? O3 SO4 D2009 mLEU~B 66 -13.07 47.07 43.31 -13.37 46.58 42.49 -14.41 48.36 44.94 -14.39 49.28 45.77 -13.53 48.41 43.68 -14.35 49.01 42.52 3 0 25.88-999 ?-999 ?-999 ? O3 SO4 C2001 mLEU~B 67 -15.24 47.31 45.01 -15.17 46.68 44.24 -15.39 46.74 47.40 -15.77 47.20 48.48 -16.15 47.10 46.13 -17.20 46.04 45.80 3 0 28.61-999 ?-999 ?-999 ? O3 SO4 C2001 mALA~B 68 -14.33 45.93 47.26 -14.24 45.55 46.34 -12.63 46.85 48.87 -12.40 46.97 50.07 -13.40 45.62 48.35 -12.41 44.51 47.94 2 0 29.04-999 ?-999 ?-999 ? O3 SO4 C2001 mGLN~B 69 -12.23 47.75 47.97 -12.48 47.54 47.03 -12.43 49.94 49.12 -11.98 50.71 49.96 -11.51 48.95 48.40 -10.71 49.56 47.24 2 0 25.37-999 ?-999 ?-999 ? O3 SO4 C2001 mGLU~B 70 -13.73 49.88 48.81 -13.94 49.23 48.08 -15.07 50.10 50.87 -15.30 50.84 51.83 -14.75 50.66 49.49 -15.99 50.70 48.59 2 0 25.75-999 ?-999 ?-999 ? O3 SO4 C2001 mILE~B 71 -15.10 48.79 50.99 -15.00 48.29 50.13 -14.08 48.53 53.18 -14.27 48.92 54.33 -15.25 48.16 52.28 -15.36 46.62 52.12 3 0 28.88-999 ?-999 ?-999 ? O4 SO4 C2001 mALA~B 72 -12.86 48.44 52.63 -12.87 48.16 51.67 -11.61 50.17 53.85 -11.08 50.45 54.92 -11.64 48.73 53.37 -10.40 48.40 52.51 2 0 27.37-999 ?-999 ?-999 ? O4 SO4 C2001 mASN~B 73 -12.19 51.07 53.06 -12.55 50.69 52.21 -13.30 52.75 54.51 -13.09 53.61 55.35 -12.28 52.48 53.41 -12.65 53.33 52.19 2 0 24.46-999 ?-999 ?-999 ? O4 SO4 C2001 mGLY~B 74 -14.42 52.01 54.49 -14.51 51.41 53.70 -14.81 51.68 56.91 -15.16 52.23 57.96 -15.40 52.11 55.58-999.99-999.99-999.99 1 0 27.08-999 ?-999 ?-999 ? O4 SO4 C2001 mVAL~B 75 -13.90 50.71 56.86 -13.76 50.34 55.94 -12.25 51.33 58.60 -12.13 51.49 59.81 -13.18 50.24 58.05 -12.42 48.91 57.78 3 0 28.77-999 ?-999 ?-999 ? O4 SO4 C2001 mTHR~B 76 -11.61 52.09 57.72 -11.80 51.89 56.76 -11.52 54.34 58.71 -11.15 54.92 59.71 -10.72 53.14 58.19 -9.71 53.59 57.14 2 0 25.80-999 ?-999 ?-999 ? O4 SO4 C2001 mILE~B 77 -12.63 54.68 58.06 -12.80 54.17 57.21 -13.99 55.37 59.99 -14.08 56.23 60.85 -13.50 55.73 58.59 -14.71 55.98 57.67 3 0 25.26-999 ?-999 ?-999 ? O4 SO4 C2001 mGLY~B 78 -14.30 54.09 60.22 -14.21 53.50 59.43 -13.66 53.95 62.56 -13.97 54.49 63.62 -14.72 53.62 61.54-999.99-999.99-999.99 1 0 29.00-999 ?-999 ?-999 ? O4 SO4 C2001 mPHE~B 79 -12.40 53.64 62.24 -12.30 53.21 61.34 -11.06 55.42 63.30 -10.80 55.86 64.41 -11.27 53.93 63.11 -9.97 53.27 62.59 3 0 28.59-999 ?-999 ?-999 ? O4 SO4 C2001 mARG~B 80 -11.22 56.19 62.23 -11.48 55.69 61.41 -12.15 58.41 62.94 -11.98 59.58 63.28 -11.02 57.64 62.26 -10.77 58.18 60.85 2 0 25.62-999 ?-999 ?-999 ? O4 SO4 C2001 mMETB 81 -13.28 57.75 63.15 -13.29 56.84 62.74 -14.06 58.59 65.37 -14.74 59.37 66.03 -14.39 58.32 63.91 -15.59 57.38 63.85 2 0 27.78-999 ?-999 ?-999 ? O4 SO4 C2001 mVAL~B 82 -13.02 57.95 65.88 -12.51 57.38 65.24 -11.78 59.28 67.49 -12.03 60.10 68.35 -12.69 58.08 67.29 -12.13 56.73 67.93 3 0 26.82-999 ?-999 ?-999 ? O3 SO4 H2008 mASN~B 83 -10.76 59.42 66.64 -10.73 58.75 65.90 -9.94 61.70 65.89 -9.30 62.73 66.10 -9.77 60.49 66.81 -8.35 59.91 66.71 2 0 25.06-999 ?-999 ?-999 ? O3 SO4 H2008 mGLU~B 84 -10.80 61.59 64.88 -11.30 60.73 64.85 -12.41 62.87 63.54 -12.72 63.15 62.38 -10.96 62.65 63.89 -10.26 62.27 62.60 2 0 24.45-999 ?-999 ?-999 ? O4 SO4 C2001 mLYS~B 85 -13.30 62.76 64.52 -12.91 62.69 65.44 -15.25 64.01 63.53 -16.12 63.92 62.65 -14.73 62.75 64.23 -15.56 62.46 65.49 2 0 25.35-999 ?-999 ?-999 ? O3 SO4 H2005 mGLU~B 86 -14.73 65.18 63.91 -14.00 65.11 64.59 -14.85 66.62 61.85 -15.68 67.09 61.06 -15.21 66.43 63.34 -14.76 67.62 64.18 2 0 21.94-999 ?-999 ?-999 ? O3 SO4 H2005 mARG~B 87 -13.62 66.26 61.48 -13.02 65.99 62.23 -13.97 65.20 59.31 -14.56 65.48 58.27 -13.21 66.28 60.08 -11.71 66.08 59.92 2 0 20.96-999 ?-999 ?-999 ? O4 SO4 C2001 mVAL~B 88 -13.96 63.97 59.84 -13.40 63.89 60.67 -16.17 63.27 58.92 -16.64 63.10 57.80 -14.71 62.87 59.23 -14.66 61.56 60.10 3 0 22.34-999 ?-999 ?-999 ? O4 SO4 C2001 mCSS~B 89 -16.84 63.86 59.90 -16.30 64.07 60.71 -18.60 65.39 58.91 -19.41 65.28 58.00 -18.27 64.16 59.77 -18.95 64.21 61.15 2 0 20.94-999 ?-999 ?-999 ? O3 SO4 H2005 mASN~B 90 -17.95 66.52 59.17 -17.17 66.40 59.79 -17.59 68.26 57.36 -17.96 69.27 56.74 -18.35 67.80 58.59 -18.23 68.92 59.63 2 0 17.28-999 ?-999 ?-999 ? O3 SO4 H2005 mVAL~B 91 -16.50 67.57 57.04 -16.27 66.85 57.69 -15.87 66.71 54.84 -16.11 66.90 53.64 -15.71 67.87 55.83 -14.21 68.09 56.16 3 0 16.66-999 ?-999 ?-999 ? O1 SO4 H2005 mGLU~B 92 -15.78 65.49 55.37 -15.75 65.46 56.37 -17.10 63.75 54.22 -17.46 63.62 53.04 -15.72 64.32 54.53 -14.77 63.28 55.15 2 0 19.21-999 ?-999 ?-999 ? O1 SO4 H2005 mILE~B 93 -17.91 63.46 55.24 -17.66 63.88 56.11 -20.40 63.25 54.73 -21.03 62.97 53.71 -19.06 62.56 55.02 -19.18 61.44 56.12 3 0 20.24-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~B 94 -20.83 64.13 55.63 -20.21 64.29 56.39 -22.22 65.60 54.18 -23.19 65.47 53.44 -22.14 64.76 55.46 -22.55 65.56 56.71 3 0 18.10-999 ?-999 ?-999 ? O2 SO4 H2005 mPRO~B 95 -21.17 66.41 53.89 -20.46 66.47 54.59 -21.18 66.25 51.38 -21.83 66.60 50.39 -21.12 67.15 52.62 -19.76 67.86 52.67 3 0 14.96-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~B 96 -20.48 65.12 51.43 -19.92 65.00 52.25 -22.00 63.73 50.08 -22.43 63.73 48.94 -20.57 64.14 50.35 -19.69 62.92 50.59 3 0 17.49-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~B 97 -22.71 63.37 51.14 -22.21 63.47 52.00 -25.06 63.96 50.60 -25.93 63.72 49.77 -24.09 62.86 51.05 -24.54 62.30 52.40 3 0 18.61-999 ?-999 ?-999 ? O2 SO4 H2005 mTHR~B 98 -24.89 65.15 51.15 -24.17 65.16 51.83 -25.49 66.73 49.30 -26.44 66.88 48.56 -25.68 66.33 50.79 -25.31 67.51 51.72 2 0 15.23-999 ?-999 ?-999 ? O2 SO4 H2005 mSER~B 99 -24.24 66.88 48.88 -23.55 66.66 49.56 -24.33 66.33 46.47 -24.83 66.70 45.40 -23.94 67.34 47.54 -22.46 67.68 47.43 2 0 13.95-999 ?-999 ?-999 ? O2 SO4 H2005 mMETB 100 -24.11 65.06 46.76 -23.66 64.89 47.64 -25.99 63.98 45.60 -26.41 63.82 44.47 -24.50 64.01 45.85 -24.02 62.65 46.31 2 0 17.44-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 101 -26.78 64.13 46.65 -26.29 64.21 47.52 -28.74 65.41 45.77 -29.71 65.30 45.02 -28.23 64.19 46.54 -28.87 64.14 47.92 2 0 17.66-999 ?-999 ?-999 ? O2 SO4 H2005 mGLN~B 102 -28.10 66.57 45.97 -27.36 66.54 46.64 -28.11 67.71 43.76 -28.87 68.17 42.90 -28.47 67.78 45.25 -27.87 69.04 45.93 2 0 14.49-999 ?-999 ?-999 ? O2 SO4 H2005 mASN~B 103 -26.94 67.14 43.46 -26.42 66.80 44.24 -27.24 65.96 41.32 -27.57 66.17 40.17 -26.48 67.03 42.10 -24.97 66.77 42.04 2 0 15.71-999 ?-999 ?-999 ? O2 SO4 H2005 mLEU~B 104 -27.54 64.84 41.94 -27.18 64.76 42.87 -29.72 64.38 40.88 -30.20 64.18 39.75 -28.34 63.82 41.27 -28.48 62.58 42.17 3 0 19.28-999 ?-999 ?-999 ? O2 SO4 H2005 mASP~B 105 -30.34 65.10 41.80 -29.86 65.11 42.68 -31.57 66.87 40.46 -32.53 67.01 39.71 -31.60 65.80 41.56 -32.15 66.37 42.87 2 0 18.46-999 ?-999 ?-999 ? O2 SO4 H2005 mARG~B 106 -30.46 67.61 40.36 -29.79 67.43 41.08 -30.25 67.89 37.93 -30.88 68.34 36.97 -30.26 68.58 39.28 -28.96 69.37 39.49 2 0 16.73-999 ?-999 ?-999 ? O2 SO4 H2005 mILE~B 107 -29.53 66.76 37.87 -29.08 66.53 38.73 -30.77 65.36 36.23 -31.08 65.39 35.06 -29.42 65.95 36.68 -28.34 64.84 36.92 3 0 19.95-999 ?-999 ?-999 ? O2 SO4 H2005 mLYS~B 108 -31.54 64.83 37.17 -31.13 64.85 38.08 -33.82 65.35 36.38 -34.59 65.12 35.43 -32.87 64.27 36.87 -33.47 63.54 38.09 2 0 22.28-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 109 -33.76 66.52 37.01 -33.08 66.56 37.74 -34.30 68.14 35.22 -35.20 68.56 34.49 -34.63 67.63 36.63 -34.54 68.75 37.66 2 0 20.80-999 ?-999 ?-999 ? O2 SO4 H2005 mARG~B 110 -33.02 68.08 34.84 -32.41 67.73 35.55 -32.83 67.48 32.40 -33.18 67.86 31.28 -32.56 68.51 33.51 -31.06 68.83 33.51 2 0 21.05-999 ?-999 ?-999 ? OXT ACY F2014 mPHE~B 111 -32.64 66.19 32.68 -32.48 65.99 33.65 -33.79 64.11 31.75 -34.07 63.37 30.80 -32.68 65.17 31.62 -31.32 64.49 31.46 3 0 20.17-999 ?-999 ?-999 ? OXT ACY F2014 mGLY~B 112 -34.43 64.06 32.92 -34.11 64.72 33.59 -34.93 61.73 33.52 -33.74 61.60 33.88 -35.49 63.09 33.16-999.99-999.99-999.99 1 0 23.68-999 ?-999 ?-999 ? OXT ACY F2014 mSER~B 113 -35.77 60.71 33.42 -36.66 60.96 33.02 -34.30 58.71 33.01 -33.60 57.81 33.47 -35.40 59.35 33.86 -36.64 58.44 33.91 2 0 25.16-999 ?-999 ?-999 ? OXT ACY F2014 mGLY~B 114 -34.15 59.17 31.77 -34.80 59.90 31.53 -31.75 59.31 31.00 -30.90 59.14 30.12 -33.13 58.67 30.85-999.99-999.99-999.99 1 0 22.11-999 ?-999 ?-999 ? OXT ACY F2014 mTYR~B 115 -31.51 59.99 32.12 -32.27 59.96 32.77 -29.03 59.83 32.19 -27.95 60.36 31.94 -30.26 60.71 32.37 -30.25 61.40 33.75 3 0 20.22-999 ?-999 ?-999 ? OXT ACY F2014 mLEU~B 116 -29.17 58.50 32.32 -30.11 58.20 32.49 -27.29 57.67 30.89 -26.09 57.40 30.84 -28.02 57.59 32.22 -28.38 56.12 32.55 3 0 20.28-999 ?-999 ?-999 ? OXT ACY F2014 mASP~B 117 -28.00 58.04 29.82 -28.98 58.18 29.99 -26.33 59.33 28.49 -25.41 59.28 27.67 -27.39 58.23 28.51 -28.43 58.45 27.41 2 0 17.30-999 ?-999 ?-999 ? OXT ACY F2014 mARG~B 118 -26.43 60.30 29.41 -27.25 60.22 29.99 -24.09 60.88 30.11 -23.08 61.58 30.03 -25.43 61.37 29.53 -25.97 62.55 30.35 2 0 15.15-999 ?-999 ?-999 ? OXT ACY F2014 mPHE~B 119 -24.08 59.68 30.68 -24.98 59.24 30.72 -22.18 58.08 30.22 -21.15 57.48 30.54 -22.84 59.08 31.19 -23.06 58.40 32.56 3 0 16.46-999 ?-999 ?-999 ? OXT ACY F2014 mLYS~B 120 -22.76 57.89 29.05 -23.56 58.48 28.89 -21.32 57.56 27.09 -21.37 58.78 26.91 -22.25 56.90 28.10 -23.40 56.14 27.41 2 0 15.65-999 ?-999 ?-999 ? OXT ACY F2014 mGLY~B 121 -20.45 56.79 26.46 -20.41 55.85 26.79 -18.16 57.64 25.64 -17.43 57.96 24.72 -19.64 57.35 25.38-999.99-999.99-999.99 1 0 13.17-999 ?-999 ?-999 ? OXT ACY F2014 mSER~B 122 -17.72 57.54 26.89 -18.41 57.44 27.60 -15.78 56.15 27.03 -16.54 55.19 27.13 -16.29 57.58 27.13 -15.95 58.22 28.49 2 0 12.51-999 ?-999 ?-999 ? O ACY B2017 mPRO~B 123 -14.48 55.99 26.80 -13.99 56.84 26.64 -13.83 53.98 28.17 -13.50 52.79 28.25 -13.87 54.67 26.79 -12.45 54.98 26.33 3 0 13.85-999 ?-999 ?-999 ? O ACY B2017 mASN~B 124 -14.17 54.71 29.22 -14.55 55.60 28.98 -15.12 53.30 31.04 -16.29 53.65 31.07 -14.02 54.26 30.60 -13.94 55.49 31.51 2 0 15.35-999 ?-999 ?-999 ? O ACY B2017 mVAL~B 125 -14.73 52.08 31.36 -13.74 51.93 31.29 -15.98 51.24 33.29 -17.12 51.06 33.69 -15.67 51.07 31.79 -15.14 49.66 31.42 3 0 19.11-999 ?-999 ?-999 ? O ACY B2017 mTYR~B 126 -14.97 51.59 34.09 -14.11 51.78 33.62 -15.19 53.15 36.05 -14.60 54.04 35.44 -15.12 51.70 35.54 -13.99 50.94 36.24 3 0 20.16-999 ?-999 ?-999 ? O ACY B2017 mPRO~B 127 -15.97 53.38 37.13 -16.36 52.56 37.56 -14.96 55.42 38.11 -14.91 56.65 38.19 -16.22 54.74 37.62 -17.19 54.54 38.80 3 0 19.60-999 ?-999 ?-999 ? O ACY B2017 mTHR~B 128 -13.96 54.64 38.48 -14.14 53.66 38.41 -11.68 55.35 37.83 -10.56 55.79 38.10 -12.71 55.20 38.94 -12.14 54.30 40.01 2 0 19.27-999 ?-999 ?-999 ? O ACY B2017 mASP~B 129 -12.01 54.95 36.61 -12.94 54.60 36.51 -10.45 56.42 35.32 -11.14 57.44 35.50 -11.02 55.03 35.52 -11.60 54.47 34.20 2 0 16.71-999 ?-999 ?-999 ? O ACY B2017 mVAL^B 130 -9.16 56.44 35.00 -8.71 55.55 35.03 -7.76 57.38 33.30 -6.93 56.47 33.18 -8.45 57.64 34.64 -7.42 58.04 35.69 3 0 14.11-999 ?-999 ?-999 ? O ACY B2017 mGLY^B 131 -8.12 58.18 32.30 -8.84 58.83 32.55 -7.33 59.46 30.33 -7.28 60.47 31.01 -7.51 58.10 30.97-999.99-999.99-999.99 1 0 11.48-999 ?-999 ?-999 ? O ACY B2017 mPHE^B 132 -7.30 59.47 28.99 -7.48 58.58 28.57 -8.24 61.31 27.54 -9.08 60.64 26.97 -7.03 60.69 28.22 -5.92 60.42 27.17 3 0 7.98-999 ?-999 ?-999 ? O ACY B2017 mSER~B 133 -8.30 62.63 27.61 -7.74 62.99 28.36 -8.74 63.12 25.27 -7.63 62.63 24.98 -9.08 63.49 26.73 -8.60 64.94 26.96 2 0 -4.55-999 ?-999 ?-999 ? O ACY B2017s mTHR~B 134 -9.68 63.43 24.38 -10.43 63.94 24.79 -9.59 64.42 22.15 -10.14 65.46 22.57 -9.67 63.11 22.96 -11.04 62.36 22.65 2 0 -4.67-999 ?-999 ?-999 ? O ACY B2017s mASP~B 135 -8.97 64.38 20.96 -8.37 63.60 20.81 -10.61 65.34 19.34 -11.44 64.54 19.78 -9.22 65.46 20.00 -8.07 65.61 18.95 2 0 4.18-999 ?-999 ?-999 ? OXT ACY B2017 mALA~B 136 -10.89 66.13 18.31 -10.17 66.78 18.08 -12.23 64.81 16.64 -13.29 64.51 16.07 -12.16 66.03 17.59 -12.44 67.30 16.83 2 0 4.63-999 ?-999 ?-999 ? O ACY F2014 mSER~B 137 -11.11 64.10 16.50 -10.36 64.38 17.10 -10.88 61.62 16.20 -10.55 60.64 15.54 -11.00 62.99 15.55 -9.84 63.23 14.60 2 0 7.36-999 ?-999 ?-999 ? O ACY F2014 mGLY~B 138 -11.13 61.56 17.50 -11.36 62.45 17.90 -9.70 59.96 18.79 -9.56 58.96 19.49 -11.08 60.31 18.25-999.99-999.99-999.99 1 0 9.26-999 ?-999 ?-999 ? O ACY F2014 mGLY~B 139 -8.72 60.79 18.49 -9.00 61.62 18.02 -6.84 61.19 20.10 -7.54 61.97 20.73 -7.34 60.50 18.83-999.99-999.99-999.99 1 0 8.99-999 ?-999 ?-999 ? OXT ACY B2017 mILE~B 140 -5.63 60.87 20.47 -5.19 60.15 19.93 -3.95 62.43 20.96 -3.29 62.02 20.01 -5.01 61.53 21.59 -4.42 60.49 22.62 3 0 7.78-999 ?-999 ?-999 ? O ACY B2017 mSER~B 141 -3.86 63.67 21.44 -4.56 63.93 22.11 -2.16 65.20 22.20 -2.54 64.92 23.34 -2.81 64.57 21.00 -3.36 65.64 20.06 2 0 7.03-999 ?-999 ?-999 ? OXT ACY B2017 mGLN~B 142 -1.18 66.07 21.95 -1.00 66.17 20.97 -1.39 67.77 23.73 -1.10 68.16 24.85 -0.46 66.81 22.99 0.73 67.57 22.37 2 0 8.09-999 ?-999 ?-999 ? OXT ACY B2017 mGLU~B 143 -2.51 68.06 23.06 -2.49 67.61 22.17 -4.52 68.25 24.56 -5.23 68.95 25.29 -3.64 68.89 23.47 -4.50 69.18 22.21 2 0 4.79-999 ?-999 ?-999 ? OXT ACY B2017 mSER~B 144 -4.49 66.92 24.64 -3.86 66.51 23.98 -4.85 66.31 27.01 -3.69 66.60 27.28 -5.29 66.11 25.57 -5.13 64.60 25.25 2 0 4.16-999 ?-999 ?-999 ? O ACY B2017 mGLY~B 145 -5.78 66.11 27.94 -6.70 66.01 27.56 -6.24 64.83 29.96 -6.30 63.77 29.35 -5.53 66.02 29.35-999.99-999.99-999.99 1 0 6.16-999 ?-999 ?-999 ? O ACY B2017 mLEU^B 146 -6.78 65.01 31.17 -6.70 65.94 31.52 -8.92 63.77 31.62 -9.67 64.76 31.57 -7.42 63.90 31.90 -7.20 64.03 33.42 3 0 8.36-999 ?-999 ?-999 ? O ACY B2017 mLEU^B 147 -9.32 62.52 31.42 -8.58 61.85 31.33 -10.99 61.03 32.33 -10.48 59.90 32.20 -10.71 62.16 31.32 -11.05 61.77 29.88 3 0 8.77-999 ?-999 ?-999 ? O ACY B2017 mVAL^B 148 -11.79 61.35 33.33 -12.26 62.23 33.24 -13.39 60.03 34.62 -14.31 60.78 34.26 -11.94 60.46 34.46 -11.31 61.04 35.83 3 0 12.48-999 ?-999 ?-999 ? O ACY B2017 mSER~B 149 -13.58 58.82 35.14 -12.73 58.33 35.33 -15.73 58.28 34.09 -15.15 58.23 32.96 -14.92 58.26 35.39 -15.63 59.05 36.52 2 0 15.38-999 ?-999 ?-999 ? O ACY B2017 mTYR~B 150 -17.05 58.39 34.22 -17.37 58.53 35.15 -18.11 59.63 32.29 -19.25 60.12 32.13 -17.92 58.30 33.03 -19.25 57.62 33.38 3 0 15.31-999 ?-999 ?-999 ? O ACY B2017 mGLY~B 151 -17.00 60.21 31.82 -16.15 59.75 32.07 -16.64 62.72 31.67 -16.90 63.76 31.09 -17.05 61.40 31.01-999.99-999.99-999.99 1 0 11.92-999 ?-999 ?-999 ? O ACY B2017 mVAL^B 152 -16.04 62.67 32.87 -15.92 61.75 33.24 -14.31 64.32 32.88 -13.20 63.82 33.15 -15.61 63.87 33.56 -15.46 63.68 35.13 3 0 11.71-999 ?-999 ?-999 ? O ACY B2017 mASN^B 153 -14.48 65.25 31.94 -15.43 65.55 31.83 -12.75 66.91 31.90 -13.23 68.04 31.81 -13.38 65.76 31.17 -13.85 66.16 29.78 2 0 8.09-999 ?-999 ?-999 ? O ACY B2017 mLEU~B 154 -11.69 66.61 32.65 -11.45 65.63 32.65 -10.16 68.58 32.47 -9.96 69.75 32.80 -10.94 67.63 33.39 -9.99 66.97 34.40 3 0 9.05-999 ?-999 ?-999 ? O ACY B2017 mARG~B 155 -9.71 68.09 31.32 -9.94 67.13 31.15 -9.76 70.10 29.90 -9.23 71.20 29.82 -8.94 68.91 30.41 -8.39 68.07 29.25 2 0 5.93-999 ?-999 ?-999 ? CH3 ACY B2017 mTHR~B 156 -11.03 69.87 29.56 -11.35 68.94 29.73 -12.80 71.61 30.01 -13.57 72.50 29.65 -11.86 70.93 28.99 -12.77 70.41 27.86 2 0 5.46-999 ?-999 ?-999 ? CH3 ACY B2017 mLEU~B 157 -12.77 71.16 31.27 -12.15 70.39 31.43 -13.07 73.18 32.56 -11.88 73.35 32.80 -13.59 71.78 32.31 -13.45 70.97 33.60 3 0 9.28-999 ?-999 ?-999 ? CH3 ACY B2017 mTHR~B 158 -13.94 74.19 32.54 -14.89 73.96 32.35 -13.33 75.77 34.30 -14.08 75.16 35.10 -13.44 75.53 32.79 -14.32 76.64 32.18 2 0 11.01-999 ?-999 ?-999 ? CH3 ACY B2017 mPRO~B 159 -12.40 76.65 34.71 -11.79 77.02 34.00 -13.66 77.63 36.68 -13.97 77.47 37.87 -12.36 77.00 36.14 -11.18 77.97 36.25 3 0 12.24-999 ?-999 ?-999 ? O2 SO4 C2001 mGLY~B 160 -14.43 78.29 35.82 -14.03 78.41 34.91 -16.67 77.66 36.59 -17.28 77.68 37.66 -15.74 78.79 36.20-999.99-999.99-999.99 1 0 13.84-999 ?-999 ?-999 ? O1 SO4 H2005 mTHR~B 161 -16.80 76.65 35.73 -16.26 76.70 34.89 -17.14 74.69 37.22 -17.92 74.24 38.07 -17.71 75.56 36.09 -18.35 74.74 34.90 2 0 14.22-999 ?-999 ?-999 ? O1 SO4 H2005 mTRP~B 162 -15.82 74.52 37.26 -15.32 74.90 36.48 -15.55 74.48 39.70 -15.94 73.79 40.63 -15.18 73.82 38.37 -13.67 73.74 38.19 3 0 13.59-999 ?-999 ?-999 ? O4 SO4 C2001 mGLN~B 163 -15.46 75.81 39.78 -15.12 76.25 38.95 -17.33 76.32 41.32 -17.71 76.13 42.48 -15.83 76.52 41.01 -15.47 78.01 40.95 2 0 10.67-999 ?-999 ?-999 ? O1 SO4 H2005 mALA~B 164 -18.14 76.33 40.26 -17.67 76.42 39.39 -20.04 74.83 40.85 -21.14 74.67 41.37 -19.59 76.22 40.39 -20.27 76.58 39.09 2 0 9.80-999 ?-999 ?-999 ? O1 SO4 H2005 mMETB 165 -19.19 73.82 40.66 -18.35 74.09 40.19 -19.53 72.28 42.65 -18.67 72.77 43.39 -19.46 72.46 41.13 -18.45 71.49 40.53 2 0 11.80-999 ?-999 ?-999 ? O1 SO4 H2005 mTHR~B 166 -20.56 71.57 43.09 -21.14 71.22 42.35 -20.21 69.97 44.85 -20.68 68.92 44.39 -20.83 71.33 44.51 -22.36 71.30 44.77 2 0 10.90-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~B 167 -19.14 70.01 45.64 -19.00 70.89 46.10 -17.55 68.94 47.17 -17.16 70.01 47.60 -18.24 68.87 45.80 -17.21 68.89 44.67 3 0 13.34-999 ?-999 ?-999 ? O1 SO4 H2005 mPRO~B 168 -17.44 67.79 47.89 -17.93 67.00 47.51 -15.23 68.27 48.93 -14.64 68.05 47.89 -16.65 67.76 49.13 -16.62 66.27 49.49 3 0 14.67-999 ?-999 ?-999 ? O1 SO4 H2005 mGLU~B 169 -14.76 68.89 49.99 -15.38 68.84 50.77 -12.30 68.67 49.75 -11.37 69.10 49.07 -13.50 69.57 50.09 -13.44 70.16 51.51 2 0 13.31-999 ?-999 ?-999 ? O4 SO4 C2001 mASP~B 170 -12.34 67.41 50.16 -13.16 67.16 50.68 -11.24 66.05 48.37 -10.18 65.78 47.80 -11.24 66.49 49.84 -11.22 65.27 50.75 2 0 12.50-999 ?-999 ?-999 ? O4 SO4 C2001 mILE~B 171 -12.43 65.97 47.76 -13.22 66.18 48.33 -11.99 66.71 45.47 -11.29 66.46 44.50 -12.50 65.58 46.36 -13.91 65.09 45.93 3 0 12.52-999 ?-999 ?-999 ? O4 SO4 C2001 mLYS~B 172 -12.31 67.95 45.84 -12.91 68.01 46.63 -10.25 69.17 45.09 -9.63 69.47 44.05 -11.78 69.11 45.10 -12.36 70.42 45.65 2 0 10.03-999 ?-999 ?-999 ? O4 SO4 C2001 mALA~B 173 -9.65 68.92 46.25 -10.26 68.67 47.00 -7.52 67.89 45.59 -6.44 68.10 45.04 -8.20 69.00 46.40 -7.80 68.92 47.90 2 0 7.39-999 ?-999 ?-999 ? O4 SO4 C2001 mLEU~B 174 -8.13 66.71 45.52 -9.00 66.67 46.02 -7.65 65.85 43.29 -6.74 65.57 42.55 -7.56 65.59 44.78 -8.31 64.28 45.11 3 0 8.64-999 ?-999 ?-999 ? O4 SO4 C2001 mVAL~B 175 -8.78 66.39 42.86 -9.38 66.72 43.59 -8.72 67.82 40.81 -8.35 67.91 39.65 -9.10 66.46 41.44 -10.62 66.12 41.23 3 0 9.03-999 ?-999 ?-999 ? O4 SO4 C2001 mGLY~B 176 -8.84 68.88 41.60 -9.17 68.67 42.52 -7.20 70.39 40.36 -7.20 71.06 39.36 -8.50 70.23 41.14-999.99-999.99-999.99 1 0 6.67-999 ?-999 ?-999 ? O4 SO4 C2001 mPRO~B 177 -6.07 69.83 40.86 -6.16 69.42 41.76 -4.82 69.43 38.62 -3.91 69.84 37.87 -4.79 69.84 40.10 -3.88 68.91 40.93 3 0 -3.91-999 ?-999 ?-999 ? O3 SO4 C2001s mGLY~B 178 -5.81 68.66 38.20 -6.48 68.43 38.91 -6.81 69.01 35.89 -6.81 68.80 34.66 -5.91 68.20 36.81-999.99-999.99-999.99 1 0 7.13-999 ?-999 ?-999 ? O3 SO4 C2001 mVAL~B 179 -7.58 69.93 36.47 -7.53 69.95 37.47 -7.61 71.66 34.67 -6.72 72.44 35.07 -8.43 70.83 35.68 -9.27 71.80 36.57 3 0 9.01-999 ?-999 ?-999 ? O2 SO4 C2001 mGLY~B 180 -7.94 71.51 33.39 -8.67 70.84 33.24 -5.87 71.83 31.99 -5.18 72.45 31.18 -7.29 72.27 32.31-999.99-999.99-999.99 1 0 8.27-999 ?-999 ?-999 ? CH3 ACY B2017 mLEU~B 181 -5.43 70.74 32.60 -6.14 70.22 33.09 -3.69 69.53 31.30 -4.34 68.49 31.07 -4.01 70.37 32.54 -3.61 69.65 33.85 3 0 6.93-999 ?-999 ?-999 ? O ACY C2015 mARG~B 182 -2.74 69.98 30.48 -2.35 70.86 30.76 -1.37 68.10 29.65 -0.67 68.17 30.66 -2.32 69.25 29.29 -1.60 70.18 28.31 2 0 8.09-999 ?-999 ?-999 ? CH3 ACY B2017 mLEU~B 183 -1.32 67.08 28.78 -1.84 67.20 27.93 0.95 66.07 29.05 1.70 65.20 29.50 -0.57 65.89 29.08 -1.03 64.68 28.24 3 0 9.78-999 ?-999 ?-999 ? O ACY B2017 mASP~B 184 1.40 67.21 28.53 0.71 67.80 28.12 3.23 68.50 29.67 4.39 68.89 29.71 2.83 67.52 28.57 3.34 68.00 27.20 2 0 9.17-999 ?-999 ?-999 ? OXT ACY C2015 mALA~B 185 2.30 68.88 30.56 1.39 68.49 30.39 3.62 69.12 32.61 3.59 67.92 32.76 2.61 69.79 31.67 1.38 70.18 32.41 2 0 5.43-999 ?-999 ?-999 ? OXT ACY C2015 mPRO~B 186 4.54 69.89 33.21 4.48 70.87 33.00 4.97 68.36 35.18 5.56 67.33 35.49 5.56 69.29 34.11 6.22 70.50 34.76 3 0 -5.42-999 ?-999 ?-999 ? OXT ACY C2015s mASN~B 187 3.79 68.70 35.71 3.38 69.52 35.32 2.11 66.91 36.33 1.50 66.25 37.17 3.20 67.90 36.77 2.64 68.82 37.88 2 0 6.39-999 ?-999 ?-999 ? OXT ACY C2015 mPHE~B 188 1.86 66.79 35.02 2.46 67.33 34.42 0.90 64.47 35.08 -0.05 63.87 35.55 0.76 65.92 34.57 0.65 65.93 33.04 3 0 8.47-999 ?-999 ?-999 ? OXT ACY C2015 mSER~B 189 2.09 63.92 34.94 2.78 64.53 34.54 2.02 62.31 36.84 1.37 61.33 37.20 2.35 62.54 35.34 3.82 62.22 35.02 2 0 11.18-999 ?-999 ?-999 ? O3 SO4 C2001 mASP~B 190 2.42 63.24 37.71 2.96 63.97 37.29 0.60 63.26 39.42 0.04 62.40 40.11 2.10 63.18 39.13 2.86 64.25 39.92 2 0 8.98-999 ?-999 ?-999 ? O3 SO4 C2001 mVAL~B 191 -0.03 64.29 38.87 0.58 64.92 38.38 -2.26 63.32 38.40 -3.17 62.81 39.08 -1.45 64.51 38.95 -1.82 65.80 38.17 3 0 7.08-999 ?-999 ?-999 ? O3 SO4 C2001 mPHE~B 192 -1.95 62.88 37.19 -1.21 63.39 36.74 -2.69 60.57 37.57 -3.74 59.97 37.82 -2.65 61.74 36.58 -1.96 61.34 35.25 3 0 10.66-999 ?-999 ?-999 ? O3 SO4 C2001 mASN~B 193 -1.53 60.28 38.14 -0.79 60.90 37.90 -1.83 59.34 40.48 -2.21 58.37 41.11 -1.36 59.17 39.05 0.07 58.65 38.95 2 0 12.21-999 ?-999 ?-999 ? O3 SO4 C2001 mTHR~B 194 -1.83 60.58 40.96 -1.39 61.25 40.36 -3.97 60.75 42.16 -4.57 60.16 43.07 -2.43 60.92 42.24 -2.02 62.36 42.69 2 0 10.30-999 ?-999 ?-999 ? O3 SO4 C2001 mILE~B 195 -4.61 61.24 41.09 -4.01 61.71 40.43 -6.40 59.59 40.76 -7.34 59.09 41.38 -6.07 61.07 40.93 -6.67 61.89 39.77 3 0 11.12-999 ?-999 ?-999 ? O3 SO4 C2001 mLYS~B 196 -5.59 58.90 39.95 -4.90 59.45 39.49 -5.66 56.62 41.08 -6.50 55.71 41.28 -5.72 57.46 39.76 -4.70 56.97 38.71 2 0 14.46-999 ?-999 ?-999 ? O3 SO4 C2001 mSER~B 197 -4.71 56.93 41.97 -4.09 57.65 41.68 -5.61 56.75 44.33 -5.95 56.01 45.25 -4.62 56.23 43.27 -3.20 56.29 43.85 2 0 15.37-999 ?-999 ?-999 ? O3 SO4 C2001 mGLY~B 198 -6.07 57.99 44.18 -5.76 58.44 43.34 -8.41 58.39 44.99 -9.15 58.46 45.97 -6.92 58.64 45.15-999.99-999.99-999.99 1 0 14.17-999 ?-999 ?-999 ? O3 SO4 C2001 mLEU~B 199 -8.87 58.10 43.78 -8.17 58.07 43.07 -10.82 56.51 44.07 -10.08 55.52 44.10 -10.31 57.86 43.55 -10.72 58.02 42.07 3 0 16.15-999 ?-999 ?-999 ? O3 SO4 C2001 mARG~B 200 -12.10 56.50 44.46 -12.57 57.37 44.35 -14.08 55.15 44.29 -14.56 56.10 43.70 -12.74 55.30 45.00 -12.95 55.43 46.51 2 0 19.82-999 ?-999 ?-999 ? O3 SO4 C2001 mTYR~B 201 -14.68 53.97 44.31 -14.15 53.25 44.75 -16.95 54.97 44.07 -17.55 55.56 43.16 -16.01 53.80 43.73 -16.61 52.47 44.16 3 0 22.81-999 ?-999 ?-999 ? O3 SO4 C2001 mTHR~B 202 -17.07 55.31 45.36 -16.41 54.86 45.96 -17.81 57.72 45.53 -18.71 58.50 45.23 -18.10 56.25 45.83 -18.38 56.11 47.34 2 0 22.61-999 ?-999 ?-999 ? O4 SO4 C2001 mTHR~B 203 -16.55 58.12 45.66 -15.93 57.39 45.95 -16.03 59.81 43.90 -16.25 60.94 43.50 -16.13 59.50 45.41 -14.80 59.80 46.12 2 0 18.90-999 ?-999 ?-999 ? O4 SO4 C2001 mALA~B 204 -15.71 58.81 43.08 -15.44 57.96 43.52 -17.19 59.29 41.14 -17.39 60.13 40.26 -15.77 59.01 41.62 -15.17 57.84 40.86 2 0 18.83-999 ?-999 ?-999 ? O3 SO4 C2001 mVAL~B 205 -18.16 58.60 41.73 -17.82 57.92 42.37 -19.98 60.25 41.93 -20.62 60.98 41.21 -19.60 58.86 41.44 -20.52 57.77 42.09 3 0 21.70-999 ?-999 ?-999 ? O ACY B2017 mTHR~B 206 -19.57 60.62 43.15 -19.16 59.88 43.69 -19.20 63.05 42.66 -19.92 63.98 42.32 -19.72 62.00 43.65 -19.07 62.19 45.07 2 0 20.11-999 ?-999 ?-999 ? O4 SO4 C2001 mLEU~B 207 -17.97 62.89 42.19 -17.48 62.12 42.61 -18.20 63.76 39.87 -18.49 64.81 39.35 -17.38 63.75 41.15 -15.92 63.33 40.86 3 0 17.31-999 ?-999 ?-999 ? O4 SO4 C2001 mLEU~B 208 -18.56 62.59 39.37 -18.21 61.81 39.89 -20.72 63.24 38.23 -21.12 63.86 37.26 -19.40 62.46 38.18 -19.72 60.98 37.94 3 0 17.83-999 ?-999 ?-999 ? O ACY B2017 mLEU~B 209 -21.41 63.17 39.37 -20.98 62.63 40.09 -22.52 65.33 39.65 -23.36 66.10 39.21 -22.69 63.84 39.51 -23.48 63.30 40.72 3 0 19.59-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 210 -21.44 65.75 40.30 -20.87 65.02 40.68 -20.92 67.83 39.05 -21.43 68.91 38.75 -21.17 67.21 40.42 -19.98 67.48 41.36 2 0 16.35-999 ?-999 ?-999 ? O1 SO4 H2005 mTYR~B 211 -20.08 67.16 38.26 -19.72 66.33 38.66 -20.93 67.62 36.02 -21.18 68.63 35.39 -19.73 67.60 36.92 -18.68 66.65 36.34 3 0 16.34-999 ?-999 ?-999 ? O ACY B2017 mPHE~B 212 -21.67 66.52 35.94 -21.36 65.76 36.50 -24.00 67.45 35.46 -24.73 67.92 34.59 -22.85 66.49 35.05 -23.31 65.04 34.71 3 0 17.17-999 ?-999 ?-999 ? OXT ACY F2014 mALA~B 213 -24.12 67.75 36.75 -23.52 67.21 37.34 -24.69 70.18 36.79 -25.56 71.00 36.49 -25.06 68.77 37.25 -25.14 68.75 38.76 2 0 16.72-999 ?-999 ?-999 ? O2 SO4 H2005 mALA~B 214 -23.40 70.45 36.74 -22.80 69.66 36.89 -22.63 72.14 35.03 -22.76 73.30 34.65 -22.90 71.80 36.50 -21.66 72.07 37.34 2 0 15.19-999 ?-999 ?-999 ? O2 SO4 H2005 mILE~B 215 -22.22 71.18 34.20 -22.20 70.25 34.56 -23.04 71.96 31.96 -24.15 71.43 32.12 -21.83 71.58 32.83 -20.94 70.58 32.10 3 0 14.92-999 ?-999 ?-999 ? OXT ACY F2014 mILE~C 4 -14.46 99.49 21.38 -15.25 99.65 20.79 -11.99 99.97 21.78 -11.91 100.45 20.64 -13.26 99.24 22.25 -12.96 97.71 22.44 3 0 29.75-999 ?-999 ?-999 ? CH3 ACY F2014 mASN~C 5 -11.01 100.07 22.67 -11.25 99.68 23.56 -8.66 99.94 23.21 -9.02 99.18 24.10 -9.71 100.67 22.38 -9.74 102.16 22.73 2 0 30.54-999 ?-999 ?-999 ? O ACY C2015 mILE~C 6 -7.38 100.17 22.93 -7.21 100.88 22.25 -6.14 99.80 25.09 -5.51 99.09 25.85 -6.33 99.41 23.61 -4.97 99.43 22.85 3 0 27.91-999 ?-999 ?-999 ? O ACY C2015 mTYR~C 7 -6.72 100.93 25.49 -7.32 101.36 24.82 -7.45 100.97 27.88 -7.04 100.69 29.00 -6.47 101.46 26.82 -6.41 102.98 26.79 3 0 28.77-999 ?-999 ?-999 ? O ACY C2015 mGLN~C 8 -8.73 100.88 27.53 -8.93 101.20 26.60 -9.94 98.85 28.22 -10.58 98.17 29.01 -9.73 100.33 28.45 -11.08 101.05 28.33 2 0 28.40-999 ?-999 ?-999 ? O ACY C2015 mASN~C 9 -9.40 98.36 27.11 -8.87 99.03 26.59 -8.23 96.42 26.21 -8.15 95.97 25.08 -9.57 96.97 26.69 -10.60 96.83 25.54 2 0 25.81-999 ?-999 ?-999 ? O ACY C2015 mPRO~C 10 -7.19 96.46 27.05 -7.34 96.81 27.98 -5.94 94.49 26.18 -5.40 94.11 25.15 -5.91 95.98 26.53 -4.93 96.29 27.67 3 0 23.70-999 ?-999 ?-999 ? O ACY C2015 mGLY~C 11 -6.59 93.68 27.01 -7.02 94.16 27.78 -7.36 91.85 25.50 -6.85 91.01 24.75 -6.66 92.24 26.80-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? O ACY C2015 mGLN~C 12 -8.51 92.48 25.25 -8.78 93.12 25.97 -8.57 92.76 22.76 -8.62 92.10 21.72 -9.29 92.27 24.03 -10.69 92.91 24.16 2 0 22.44-999 ?-999 ?-999 ? CH3 ACY B2017 mSER~C 13 -7.92 93.92 22.85 -8.00 94.35 23.75 -5.92 93.66 21.37 -5.64 93.43 20.19 -7.15 94.49 21.74 -6.70 95.93 22.05 2 0 24.84-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 14 -5.19 93.21 22.38 -5.53 93.45 23.28 -4.36 91.00 21.71 -3.72 90.43 20.83 -3.98 92.42 22.14 -3.11 92.39 23.40 3 0 22.08-999 ?-999 ?-999 ? O ACY C2015 mALA~C 15 -5.40 90.46 22.32 -5.79 91.03 23.05 -6.27 89.06 20.46 -5.97 88.06 19.82 -5.92 89.14 21.95 -7.13 88.76 22.81 2 0 19.69-999 ?-999 ?-999 ? CH3 ACY B2017 mASN~C 16 -6.88 90.13 19.93 -7.07 90.85 20.59 -6.05 90.19 17.56 -6.03 89.45 16.58 -7.25 90.23 18.50 -8.07 91.50 18.24 2 0 21.32-999 ?-999 ?-999 ? CH3 ACY B2017 mILE~C 17 -5.06 91.03 17.84 -5.28 91.69 18.55 -3.14 89.57 17.20 -2.80 89.02 16.16 -3.76 90.97 17.16 -2.81 92.02 17.76 3 0 21.72-999 ?-999 ?-999 ? O4 SO4 F2013 mTYR~C 18 -3.06 88.97 18.38 -3.46 89.50 19.13 -3.23 86.52 17.94 -2.67 85.51 17.54 -2.43 87.67 18.56 -2.09 87.42 20.05 3 0 19.54-999 ?-999 ?-999 ? O3 SO4 F2013 mLYS~C 19 -4.54 86.70 17.82 -4.87 87.54 18.25 -5.02 85.69 15.63 -5.09 84.63 14.99 -5.40 85.74 17.11 -6.88 86.12 17.29 2 0 17.89-999 ?-999 ?-999 ? CH3 ACY B2017 mGLY~C 20 -4.61 86.83 15.09 -4.61 87.62 15.72 -2.87 86.24 13.50 -2.67 85.54 12.50 -4.20 86.92 13.70-999.99-999.99-999.99 1 0 16.96-999 ?-999 ?-999 ? O4 SO4 F2013 mPHE~C 21 -1.95 86.46 14.44 -2.23 87.11 15.14 -0.79 84.28 14.50 -0.14 83.57 13.75 -0.64 85.79 14.44 0.23 86.26 15.61 3 0 15.17-999 ?-999 ?-999 ? O3 SO4 F2013 mALA~C 22 -1.66 83.80 15.38 -2.09 84.51 15.94 -2.56 81.75 14.26 -2.12 80.68 13.83 -1.95 82.38 15.52 -2.81 82.14 16.74 2 0 13.93-999 ?-999 ?-999 ? O3 SO4 F2013 mARG~C 23 -3.54 82.43 13.67 -3.80 83.25 14.18 -3.16 81.90 11.29 -3.21 80.99 10.47 -4.19 82.02 12.41 -5.26 83.05 12.03 2 0 13.01-999 ?-999 ?-999 ? O4 SO4 F2013 mGLN~C 24 -2.21 82.84 11.27 -2.32 83.52 11.98 -0.13 81.71 10.51 0.32 81.08 9.57 -1.13 82.86 10.29 -0.43 84.21 10.38 2 0 10.87-999 ?-999 ?-999 ? O4 SO4 F2013 mCSS~C 25 0.21 81.48 11.78 -0.17 82.15 12.42 0.42 79.02 11.95 1.01 78.16 11.32 1.06 80.36 12.19 1.37 80.45 13.68 2 0 9.25-999 ?-999 ?-999 ? O3 SO4 F2013 mASN~C 26 -0.79 78.85 12.49 -1.17 79.68 12.91 -3.02 77.80 12.63 -3.51 78.07 13.73 -1.51 77.59 12.47 -0.95 76.65 13.55 2 0 9.22-999 ?-999 ?-999 ? O3 SO4 F2013 mPRO~C 27 -3.77 77.68 11.51 -3.23 77.50 10.69 -5.95 76.72 12.34 -7.01 76.99 12.90 -5.23 77.79 11.50 -5.57 77.62 10.02 3 0 11.29-999 ?-999 ?-999 ? O4 SO4 F2013 mGLY~C 28 -5.35 75.53 12.43 -4.54 75.44 11.85 -5.72 74.73 14.80 -6.60 74.32 15.56 -5.83 74.46 13.30-999.99-999.99-999.99 1 0 11.32-999 ?-999 ?-999 ? OXT ACY B2017 mPHE~C 29 -4.65 75.42 15.20 -4.03 75.63 14.44 -5.62 76.53 17.14 -6.08 77.50 16.57 -4.39 75.82 16.59 -3.15 76.74 16.64 3 0 10.23-999 ?-999 ?-999 ? OXT ACY B2017 mVAL~C 30 -6.16 76.02 18.25 -5.69 75.22 18.61 -6.92 77.75 19.76 -6.18 77.54 20.73 -7.35 76.60 18.87 -8.13 75.53 19.67 3 0 8.92-999 ?-999 ?-999 ? OXT ACY B2017 mPHE~C 31 -7.35 78.97 19.44 -8.01 78.98 18.69 -7.60 80.35 21.49 -8.83 80.41 21.53 -6.89 80.17 20.15 -7.06 81.41 19.28 3 0 11.39-999 ?-999 ?-999 ? CH3 ACY B2017 mPRO~C 32 -6.83 80.46 22.59 -5.85 80.47 22.44 -7.84 81.99 24.23 -7.15 82.68 24.99 -7.45 80.56 23.92 -6.34 80.07 24.86 3 0 10.82-999 ?-999 ?-999 ? CH3 ACY B2017 mGLU~C 33 -8.93 82.43 23.61 -9.45 81.71 23.15 -9.65 84.37 25.00 -9.16 85.45 25.38 -9.31 83.84 23.61 -10.46 84.08 22.62 2 0 14.03-999 ?-999 ?-999 ? CH3 ACY B2017 mALA~C 34 -10.46 83.63 25.76 -10.74 82.77 25.32 -9.70 84.24 28.08 -9.63 85.25 28.77 -10.88 84.04 27.10 -11.92 83.06 27.66 2 0 14.56-999 ?-999 ?-999 ? CH3 ACY B2017 mGLN~C 35 -8.78 83.27 28.10 -8.98 82.51 27.49 -6.65 84.47 28.55 -6.18 85.21 29.41 -7.59 83.34 28.95 -6.83 82.01 28.94 2 0 13.36-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 36 -6.38 84.60 27.26 -6.81 83.89 26.69 -6.07 87.05 27.14 -5.32 87.89 27.64 -5.53 85.67 26.73 -5.36 85.57 25.17 2 0 14.87-999 ?-999 ?-999 ? O ACY C2015 mILE~C 37 -7.37 87.26 26.89 -7.83 86.50 26.44 -7.92 88.78 28.75 -7.59 89.88 29.16 -8.04 88.51 27.26 -9.53 88.51 26.87 3 0 17.98-999 ?-999 ?-999 ? O ACY C2015 mGLU~C 38 -8.21 87.77 29.56 -8.42 86.91 29.09 -6.81 88.19 31.57 -6.63 88.99 32.49 -8.21 87.94 31.01 -8.86 86.75 31.70 2 0 16.49-999 ?-999 ?-999 ? O ACY C2015 mALA~C 39 -5.82 87.52 30.99 -6.12 86.91 30.26 -3.96 89.09 31.10 -3.43 89.77 31.99 -4.42 87.67 31.39 -3.56 86.67 30.64 2 0 14.36-999 ?-999 ?-999 ? O ACY C2015 mTRP~C 40 -4.20 89.55 29.88 -4.75 88.94 29.30 -4.51 92.00 30.00 -4.08 93.15 29.91 -3.68 90.84 29.47 -3.45 90.90 27.95 3 0 17.50-999 ?-999 ?-999 ? O ACY C2015 mASP~C 41 -5.66 91.67 30.59 -5.94 90.72 30.44 -5.93 92.76 32.86 -6.34 93.69 33.56 -6.43 92.62 31.40 -7.91 92.26 31.39 2 0 19.62-999 ?-999 ?-999 ? O ACY C2015 mILE~C 42 -5.04 91.88 33.32 -4.68 91.26 32.62 -4.09 93.16 35.31 -4.59 93.63 36.34 -4.65 91.83 34.73 -3.73 90.59 35.07 3 0 18.04-999 ?-999 ?-999 ? O ACY C2015 mPRO~C 43 -3.08 93.77 34.65 -2.74 93.31 33.84 -3.63 96.19 35.30 -3.56 96.98 36.25 -2.58 95.07 35.17 -1.47 95.44 34.17 3 0 20.68-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 44 -4.60 96.24 34.38 -4.51 95.56 33.66 -6.74 96.90 35.53 -7.29 97.80 36.16 -5.69 97.23 34.45 -6.35 97.40 33.08 3 0 23.49-999 ?-999 ?-999 ? O ACY C2015 mARG~C 45 -7.01 95.63 35.75 -6.60 94.99 35.10 -7.20 95.52 38.21 -7.88 95.89 39.19 -7.86 95.22 36.86 -8.20 93.74 36.76 2 0 22.35-999 ?-999 ?-999 ? O4 SO4 H2005 mLEU~C 46 -5.88 95.33 38.26 -5.48 94.94 37.44 -5.07 97.20 39.66 -5.13 97.67 40.80 -5.11 95.68 39.44 -3.68 95.12 39.31 3 0 22.20-999 ?-999 ?-999 ? CH3 ACY C2015 mHIS~C 47 -5.02 97.94 38.56 -5.16 97.42 37.72 -5.78 100.16 37.73 -5.45 100.67 36.67 -4.77 99.38 38.58 -3.32 99.68 38.15 3 0 25.56-999 ?-999 ?-999 ? CH3 ACY C2015 mPRO~C 48 -7.02 100.28 38.24 -7.19 99.82 39.11 -7.63 102.55 37.40 -8.09 103.23 36.47 -8.02 101.06 37.51 -9.30 100.88 38.34 3 0 25.54-999 ?-999 ?-999 ? O4 SO4 H2005 mGLU~C 49 -6.79 103.04 38.33 -6.54 102.38 39.03 -5.62 104.78 36.98 -5.52 105.96 36.64 -6.29 104.43 38.29 -5.27 104.72 39.41 2 0 27.02-999 ?-999 ?-999 ? O2 SO4 G2012 mPHE~C 50 -5.13 103.76 36.26 -5.25 102.87 36.70 -5.36 104.72 33.98 -4.85 105.47 33.18 -4.49 103.94 34.95 -4.12 102.60 34.32 3 0 27.79-999 ?-999 ?-999 ? O2 SO4 G2012 mILE~C 51 -6.68 104.50 34.06 -6.93 103.75 34.67 -8.56 106.01 34.31 -9.54 105.42 34.79 -7.67 105.29 33.31 -8.57 104.41 32.41 3 0 30.62-999 ?-999 ?-999 ? O4 SO4 H2005 mPRO~C 52 -8.24 107.28 34.63 -7.54 107.72 34.06 -10.24 108.54 35.31 -10.31 109.26 34.31 -8.91 107.94 35.74 -7.91 109.04 36.15 3 0 29.96-999 ?-999 ?-999 ? O2 SO4 G2012 mGLY~C 53 -11.29 108.23 36.07 -11.06 107.69 36.88 -13.14 108.13 34.40 -14.10 108.66 33.84 -12.65 108.66 35.74-999.99-999.99-999.99 1 0 30.02-999 ?-999 ?-999 ? O4 SO4 H2005 mGLY~C 54 -12.48 107.10 33.89 -11.73 106.76 34.47 -12.46 107.34 31.37 -12.87 106.99 30.26 -12.81 106.52 32.60-999.99-999.99-999.99 1 0 29.70-999 ?-999 ?-999 ? O4 SO4 H2005 mASP~C 55 -11.66 108.39 31.57 -11.39 108.49 32.53 -9.83 108.91 30.01 -8.83 109.12 30.71 -11.22 109.30 30.51 -11.22 110.75 31.05 2 0 33.51-999 ?-999 ?-999 ? O4 SO4 H2005 mILE~C 56 -9.77 108.36 28.80 -10.65 108.31 28.33 -7.50 108.99 27.85 -6.31 108.72 27.68 -8.49 107.89 28.23 -8.69 106.91 27.01 3 0 34.46-999 ?-999 ?-999 ? O1 SO4 G2012 mSER~C 57 -7.98 110.22 27.69 -8.97 110.30 27.81 -6.20 111.68 28.56 -5.15 112.32 28.40 -7.08 111.32 27.36 -7.86 112.53 26.79 2 0 33.92-999 ?-999 ?-999 ? O1 SO4 G2012 mLYS~C 58 -6.62 111.25 29.76 -7.52 110.82 29.73 -5.22 110.06 31.46 -4.74 109.95 32.59 -5.83 111.40 30.99 -6.68 112.03 32.11 2 0 30.51-999 ?-999 ?-999 ? O1 SO4 G2012 mALA~C 59 -5.22 109.06 30.59 -5.63 109.28 29.70 -3.22 107.82 31.36 -2.44 108.60 30.80 -4.67 107.74 30.93 -4.83 106.76 29.79 2 0 29.85-999 ?-999 ?-999 ? O1 SO4 G2012 mASP~C 60 -2.86 107.01 32.36 -3.62 106.50 32.76 -0.52 106.77 31.65 -0.70 105.93 30.78 -1.48 106.88 32.83 -1.33 105.64 33.71 2 0 26.38-999 ?-999 ?-999 ? O1 SO4 G2012 mGLN~C 61 0.51 107.61 31.63 0.58 108.18 32.46 2.33 106.46 30.37 2.48 105.94 29.26 1.43 107.69 30.50 2.26 108.98 30.52 2 0 26.13-999 ?-999 ?-999 ? O1 SO4 G2012 mGLN~C 62 2.91 105.98 31.47 2.74 106.51 32.30 2.90 103.57 30.93 3.34 102.81 30.06 3.73 104.77 31.41 4.43 104.47 32.74 2 0 24.65-999 ?-999 ?-999 ? O1 SO4 G2012 mTYR~C 63 1.71 103.42 31.49 1.52 104.07 32.23 0.48 102.51 29.53 0.58 101.54 28.81 0.76 102.38 31.03 -0.52 102.46 31.85 3 0 27.28-999 ?-999 ?-999 ? O1 SO4 G2012 mSER~C 64 0.18 103.71 29.05 0.15 104.44 29.74 1.14 103.57 26.75 1.02 102.99 25.67 -0.07 103.91 27.62 -0.46 105.36 27.36 2 0 29.97-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 65 2.32 103.94 27.22 2.28 104.39 28.11 3.86 102.21 26.42 4.24 101.68 25.38 3.56 103.70 26.48 4.71 104.50 27.09 2 0 29.09-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU~C 66 3.64 101.52 27.53 3.43 102.07 28.33 2.87 99.42 26.40 3.30 98.47 25.72 3.71 100.05 27.53 3.23 99.52 28.87 3 0 26.36-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 67 1.68 99.94 26.21 1.46 100.74 26.78 1.18 99.72 23.79 1.03 98.89 22.90 0.78 99.38 25.24 -0.66 99.76 25.57 3 0 26.28-999 ?-999 ?-999 ? O ACY C2015 mALA~C 68 1.71 100.93 23.58 1.71 101.51 24.39 3.41 100.43 21.86 3.54 100.05 20.69 2.24 101.33 22.27 2.66 102.81 22.28 2 0 29.23-999 ?-999 ?-999 ? O ACY C2015 mGLN~C 69 4.28 100.10 22.82 4.09 100.50 23.72 4.92 97.86 22.05 5.57 97.25 21.21 5.40 99.21 22.55 6.22 98.96 23.81 2 0 27.51-999 ?-999 ?-999 ? O ACY C2019 mGLU~C 70 3.80 97.39 22.60 3.41 97.96 23.33 2.64 96.25 20.76 2.76 95.32 19.98 3.20 96.14 22.17 2.11 95.66 23.14 2 0 24.72-999 ?-999 ?-999 ? O ACY C2015 mILE~C 71 2.03 97.39 20.44 1.92 98.04 21.19 2.75 97.56 18.12 2.71 96.84 17.13 1.56 97.61 19.08 0.82 98.96 18.92 3 0 26.97-999 ?-999 ?-999 ? O3 SO4 F2013 mALA~C 72 3.82 98.29 18.44 3.73 98.78 19.31 5.68 96.98 17.40 6.10 96.63 16.30 5.01 98.35 17.58 6.03 99.38 18.11 2 0 26.68-999 ?-999 ?-999 ? O1 SO4 F2013 mASN~C 73 5.77 96.22 18.50 5.41 96.66 19.32 5.54 93.92 17.61 6.10 93.07 16.89 6.36 94.87 18.49 6.42 94.32 19.91 2 0 24.19-999 ?-999 ?-999 ? O3 SO4 F2013 mGLY~C 74 4.22 94.05 17.69 3.91 94.68 18.41 3.61 93.56 15.35 3.56 92.60 14.57 3.30 93.35 16.82-999.99-999.99-999.99 1 0 22.02-999 ?-999 ?-999 ? O3 SO4 F2013 mVAL~C 75 3.90 94.80 14.95 3.82 95.47 15.69 5.63 94.46 13.19 5.80 94.00 12.05 4.30 95.14 13.56 4.41 96.71 13.32 3 0 22.05-999 ?-999 ?-999 ? O1 SO4 F2013 mTHR~C 76 6.56 94.42 14.15 6.31 94.91 14.99 7.61 92.22 13.85 8.16 91.61 12.94 7.82 93.72 13.99 8.83 94.09 15.11 2 0 21.03-999 ?-999 ?-999 ? O1 SO4 F2013 mILE~C 77 6.79 91.62 14.71 6.47 92.21 15.45 5.88 89.89 13.14 6.37 88.97 12.49 6.41 90.21 14.54 5.39 89.73 15.59 3 0 18.14-999 ?-999 ?-999 ? O1 SO4 F2013 mGLY~C 78 4.88 90.63 12.68 4.55 91.33 13.31 5.34 90.55 10.23 5.21 89.90 9.20 4.33 90.40 11.35-999.99-999.99-999.99 1 0 16.82-999 ?-999 ?-999 ? O1 SO4 F2013 mPHE~C 79 6.34 91.40 10.42 6.29 91.93 11.27 8.28 90.28 9.43 8.70 89.80 8.36 7.41 91.54 9.44 8.28 92.78 9.74 3 0 17.31-999 ?-999 ?-999 ? O1 SO4 F2013 mARG~C 80 8.55 89.76 10.62 8.07 90.21 11.38 8.86 87.30 10.35 9.59 86.33 10.14 9.47 88.64 10.80 9.94 88.56 12.26 2 0 15.45-999 ?-999 ?-999 ? O1 SO4 F2013 mMETC 81 7.54 87.27 10.18 7.09 88.12 10.43 7.31 85.52 8.36 7.07 84.35 8.06 6.83 86.08 9.68 5.34 86.37 9.51 2 0 12.22-999 ?-999 ?-999 ? O1 SO4 F2013 mVAL~C 82 7.94 86.36 7.55 8.05 87.29 7.90 9.69 85.05 6.37 9.71 83.91 5.92 8.42 85.91 6.24 8.56 87.07 5.22 3 0 11.38-999 ?-999 ?-999 ? O1 SO4 F2013 mASN~C 83 10.73 85.57 7.01 10.57 86.47 7.42 12.24 84.06 8.36 13.20 83.31 8.45 12.01 84.86 7.07 13.17 85.82 6.84 2 0 12.03-999 ?-999 ?-999 ? O1 SO4 F2013 mGLU~C 84 11.36 84.21 9.34 10.58 84.79 9.08 10.23 82.96 11.17 9.94 82.97 12.36 11.52 83.60 10.66 11.99 84.63 11.66 2 0 12.06-999 ?-999 ?-999 ? O1 SO4 F2013 mLYS~C 85 9.46 82.39 10.26 9.82 82.40 9.32 8.32 80.68 11.64 7.50 80.62 12.55 8.19 81.82 10.61 7.42 81.38 9.35 2 0 9.42-999 ?-999 ?-999 ? O1 SO4 F2013 mGLU~C 86 9.32 79.81 11.50 9.93 80.02 10.73 9.66 79.17 13.84 8.96 78.72 14.75 9.50 78.66 12.40 10.74 77.85 12.02 2 0 9.03-999 ?-999 ?-999 ? O3 SO4 F2013 mARG~C 87 10.58 80.12 14.01 11.04 80.42 13.17 9.78 81.54 15.87 9.35 81.34 17.00 10.89 80.67 15.33 12.20 81.46 15.29 2 0 12.77-999 ?-999 ?-999 ? O3 SO4 F2013 mVAL~C 88 9.28 82.48 15.07 9.74 82.56 14.18 6.97 82.45 15.97 6.39 82.68 17.02 8.15 83.32 15.51 7.71 84.32 14.42 3 0 13.48-999 ?-999 ?-999 ? O3 SO4 F2013 mCSS~C 89 6.64 81.42 15.20 7.24 81.26 14.42 5.71 79.61 16.65 5.00 79.62 17.66 5.47 80.60 15.51 4.97 79.92 14.25 2 0 11.22-999 ?-999 ?-999 ? O3 SO4 F2013 mASN~C 90 6.76 78.79 16.50 7.39 79.06 15.77 7.84 77.79 18.57 7.88 76.93 19.45 6.94 77.61 17.33 7.40 76.42 16.47 2 0 11.66-999 ?-999 ?-999 ? O3 SO4 F2013 mVAL~C 91 8.55 78.92 18.62 8.46 79.49 17.80 8.77 80.48 20.50 8.75 80.54 21.73 9.38 79.28 19.78 10.85 79.57 19.39 3 0 15.08-999 ?-999 ?-999 ? O3 SO4 F2013 mGLU~C 92 8.21 81.41 19.73 8.10 81.15 18.77 6.31 82.82 20.59 5.93 83.01 21.74 7.79 82.70 20.28 8.27 83.86 19.39 2 0 16.63-999 ?-999 ?-999 ? O3 SO4 F2013 mILE~C 93 5.45 82.66 19.58 5.85 82.31 18.74 3.15 81.90 20.30 2.41 82.12 21.25 4.04 83.01 19.76 3.43 83.64 18.49 3 0 16.05-999 ?-999 ?-999 ? O3 SO4 F2013 mLEU~C 94 3.19 80.72 19.68 3.84 80.65 18.93 2.63 79.14 21.56 1.71 79.00 22.37 2.31 79.64 20.13 2.21 78.51 19.10 3 0 14.91-999 ?-999 ?-999 ? O3 SO4 F2013 mPRO~C 95 3.93 78.91 21.89 4.60 78.94 21.14 3.80 79.68 24.27 3.29 79.31 25.30 4.28 78.62 23.28 5.81 78.56 23.26 3 0 12.16-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 96 3.95 80.96 23.95 4.42 81.12 23.09 1.93 81.92 25.05 1.46 82.09 26.16 3.44 82.02 24.82 3.82 83.42 24.29 3 0 12.22-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 97 1.16 81.66 23.99 1.67 81.50 23.14 -0.75 80.39 24.93 -1.65 80.51 25.78 -0.29 81.60 24.10 -0.94 81.63 22.70 3 0 12.41-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 98 -0.11 79.24 24.71 0.61 79.33 24.03 -0.07 78.07 26.88 -0.87 77.78 27.78 -0.44 77.99 25.39 0.28 76.80 24.67 2 0 9.65-999 ?-999 ?-999 ? O ACY C2015 mSER~C 99 1.16 78.50 27.12 1.68 78.60 26.27 0.77 79.65 29.28 0.38 79.26 30.40 1.72 78.79 28.43 3.09 79.44 28.20 2 0 7.20-999 ?-999 ?-999 ? O ACY C2015 mMETC 100 0.35 80.78 28.74 0.70 80.97 27.82 -1.93 81.06 29.72 -2.44 81.19 30.83 -0.56 81.66 29.45 -0.72 82.96 28.70 2 0 8.64-999 ?-999 ?-999 ? O ACY C2015 mALA~C 101 -2.52 80.38 28.73 -2.01 80.35 27.87 -3.73 78.69 30.02 -4.56 78.62 30.92 -3.83 79.76 28.95 -4.40 79.20 27.68 2 0 8.86-999 ?-999 ?-999 ? O ACY C2015 mGLN~C 102 -2.68 77.88 29.96 -2.04 78.06 29.21 -2.23 77.32 32.36 -2.75 76.78 33.35 -2.52 76.83 30.94 -1.47 75.81 30.52 2 0 5.37-999 ?-999 ?-999 ? O ACY C2015 mASN~C 103 -1.41 78.36 32.44 -1.11 78.71 31.56 -2.11 79.72 34.37 -2.27 79.66 35.58 -0.99 78.91 33.72 0.30 79.73 33.57 2 0 -4.71-999 ?-999 ?-999 ? O ACY C2015s mLEU~C 104 -2.89 80.45 33.58 -2.62 80.45 32.62 -5.09 80.24 34.70 -5.63 80.47 35.78 -4.04 81.19 34.12 -4.70 82.10 33.05 3 0 8.25-999 ?-999 ?-999 ? O ACY C2015 mASP~C 105 -5.37 79.16 33.98 -4.84 79.06 33.14 -5.92 77.47 35.69 -6.68 77.29 36.64 -6.39 78.22 34.44 -6.81 77.27 33.32 2 0 8.24-999 ?-999 ?-999 ? O ACY C2015 mARG~C 106 -4.65 77.06 35.69 -4.18 77.18 34.82 -4.13 77.39 38.08 -4.52 76.93 39.17 -4.02 76.47 36.84 -2.55 76.17 36.54 2 0 5.70-999 ?-999 ?-999 ? O2 SO4 C2001s mILE~C 107 -3.80 78.66 37.90 -3.47 78.86 36.98 -5.34 79.76 39.48 -5.56 79.75 40.69 -3.91 79.68 38.95 -3.39 81.05 38.44 3 0 6.92-999 ?-999 ?-999 ? O2 SO4 C2001 mLYS~C 108 -6.31 79.84 38.58 -6.00 79.88 37.63 -8.16 78.58 39.69 -9.04 78.62 40.55 -7.72 79.86 38.99 -8.65 80.17 37.81 2 0 9.00-999 ?-999 ?-999 ? O2 SO4 C2001 mALA~C 109 -7.54 77.44 39.34 -6.90 77.53 38.58 -7.20 76.10 41.44 -7.85 75.60 42.36 -7.84 76.19 40.06 -7.48 74.95 39.24 2 0 6.75-999 ?-999 ?-999 ? O2 SO4 C2001 mARG~C 110 -5.95 76.55 41.59 -5.57 76.99 40.77 -5.45 77.46 43.90 -5.30 77.22 45.11 -5.21 76.38 42.87 -3.70 76.18 42.68 2 0 -4.80-999 ?-999 ?-999 ? O4 SO4 C2001s mPHE~C 111 -5.79 78.67 43.44 -5.88 78.72 42.44 -7.47 80.23 44.36 -7.91 80.90 45.30 -6.02 79.79 44.34 -5.11 80.95 44.01 3 0 8.25-999 ?-999 ?-999 ? O4 SO4 C2001 mGLY~C 112 -8.23 79.83 43.34 -7.75 79.30 42.64 -9.91 81.45 42.52 -9.01 82.06 41.94 -9.63 80.17 43.28-999.99-999.99-999.99 1 0 10.52-999 ?-999 ?-999 ? O4 SO4 C2001 mSER~C 113 -11.19 81.83 42.52 -11.79 81.22 43.03 -11.06 84.35 42.36 -10.94 85.31 41.60 -11.66 83.04 41.84 -13.20 83.10 41.87 2 0 12.13-999 ?-999 ?-999 ? O1 SO4 H2005 mGLY~C 114 -10.66 84.39 43.63 -10.84 83.56 44.15 -8.52 85.71 43.90 -7.81 86.44 44.60 -10.01 85.59 44.18-999.99-999.99-999.99 1 0 13.14-999 ?-999 ?-999 ? O1 SO4 H2005 mTYR~C 115 -8.04 85.02 42.87 -8.76 84.60 42.31 -5.81 86.18 42.42 -4.60 86.19 42.64 -6.60 84.87 42.57 -6.39 83.96 41.33 3 0 12.47-999 ?-999 ?-999 ? O2 SO4 C2001 mLEU~C 116 -6.48 87.26 42.06 -7.45 87.10 41.89 -5.14 89.09 43.17 -4.26 89.95 43.06 -5.83 88.58 41.91 -6.81 89.66 41.42 3 0 15.67-999 ?-999 ?-999 ? O2 SO4 C2001 mASP~C 117 -5.56 88.59 44.33 -6.33 87.95 44.25 -3.47 88.57 45.68 -2.68 89.28 46.28 -4.93 88.94 45.62 -5.63 88.26 46.81 2 0 16.43-999 ?-999 ?-999 ? O2 SO4 C2001 mARG~C 118 -3.13 87.43 45.07 -3.90 86.96 44.65 -0.81 87.95 44.36 0.41 87.91 44.57 -1.74 86.94 45.02 -1.68 85.60 44.28 2 0 14.03-999 ?-999 ?-999 ? O2 SO4 C2001 mPHE~C 119 -1.39 88.86 43.58 -2.39 88.81 43.57 -0.50 91.19 43.54 0.09 92.13 43.04 -0.61 89.86 42.82 -1.22 90.10 41.42 3 0 16.51-999 ?-999 ?-999 ? CH3 ACY C2015 mLYS~C 120 -1.10 91.28 44.72 -1.55 90.43 45.02 0.04 92.45 46.52 0.53 91.37 46.84 -1.09 92.51 45.50 -2.43 92.70 46.20 2 0 19.55-999 ?-999 ?-999 ? O2 SO4 C2001 mGLY~C 121 0.47 93.61 47.01 0.05 94.41 46.58 2.88 93.98 47.61 3.76 94.31 48.42 1.47 93.69 48.08-999.99-999.99-999.99 1 0 21.63-999 ?-999 ?-999 ? O2 SO4 C2001 mSER~C 122 3.10 93.85 46.31 2.29 93.62 45.77 4.80 95.50 45.62 3.94 96.37 45.63 4.42 94.01 45.72 4.52 93.31 44.33 2 0 20.59-999 ?-999 ?-999 ? O3 SO4 G2012 mPRO~C 123 6.09 95.77 45.53 6.72 95.00 45.61 6.21 97.67 43.86 6.41 98.84 43.55 6.47 97.17 45.32 7.98 97.15 45.64 3 0 17.30-999 ?-999 ?-999 ? O3 SO4 G2012 mASN~C 124 5.74 96.79 42.99 5.45 95.91 43.39 4.28 97.56 41.08 3.29 96.84 41.25 5.66 97.11 41.56 6.23 95.97 40.72 2 0 19.71-999 ?-999 ?-999 ? O3 SO4 G2012 mVAL~C 125 4.24 98.75 40.50 5.13 99.22 40.47 2.72 98.82 38.54 1.58 98.58 38.20 3.02 99.32 39.95 3.04 100.89 39.98 3 0 21.07-999 ?-999 ?-999 ? O3 SO4 G2012 mTYR~C 126 3.77 98.66 37.73 4.64 98.82 38.19 4.06 96.83 36.10 4.90 96.32 36.86 3.66 98.27 36.30 4.49 99.22 35.42 3 0 23.59-999 ?-999 ?-999 ? O3 SO4 G2012 mPRO~C 127 3.41 96.14 35.13 2.79 96.64 34.53 5.13 94.39 34.65 5.61 93.28 34.91 3.69 94.70 35.04 2.71 94.22 33.96 3 0 20.16-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 128 5.82 95.36 34.04 5.32 96.22 33.98 8.20 95.67 34.55 9.41 95.60 34.31 7.18 95.18 33.53 7.38 96.02 32.26 2 0 19.69-999 ?-999 ?-999 ? O ACY C2019 mASP~C 129 7.73 96.20 35.67 6.73 96.18 35.76 9.61 95.73 37.22 9.27 94.56 37.38 8.64 96.76 36.68 7.85 97.36 37.84 2 0 20.05-999 ?-999 ?-999 ? O ACY C2019 mVAL^C 130 10.84 96.16 37.51 11.00 97.12 37.31 12.34 95.96 39.34 12.92 97.04 39.27 11.84 95.27 38.08 12.99 94.95 37.08 3 0 17.38-999 ?-999 ?-999 ? O ACY C2019 mGLY^C 131 12.06 95.36 40.50 11.53 94.52 40.43 13.36 95.00 42.57 13.99 94.08 42.02 12.52 95.96 41.75-999.99-999.99-999.99 1 0 17.64-999 ?-999 ?-999 ? O3 SO4 G2012 mPHE^C 132 13.35 95.23 43.88 12.74 95.99 44.14 13.24 93.76 45.82 12.29 94.33 46.34 14.15 94.45 44.84 15.17 95.34 45.56 3 0 14.57-999 ?-999 ?-999 ? O4 SO4 C2004 mSER~C 133 13.54 92.49 46.05 14.31 92.15 45.52 13.17 92.10 48.40 14.23 92.73 48.63 12.79 91.68 46.99 13.11 90.21 46.75 2 0 12.94-999 ?-999 ?-999 ? O4 SO4 C2004 mTHR~C 134 12.30 91.78 49.36 11.47 91.32 49.04 13.14 90.82 51.37 12.84 89.71 50.93 12.57 92.08 50.75 11.30 92.54 51.47 2 0 12.97-999 ?-999 ?-999 ? O4 SO4 C2004 mASP~C 135 14.03 91.01 52.34 14.23 91.96 52.55 13.83 89.55 54.27 12.76 90.13 54.48 14.65 89.89 53.03 16.10 90.20 53.38 2 0 10.37-999 ?-999 ?-999 ? O4 SO4 C2004 mALA~C 136 14.34 88.65 55.12 15.26 88.33 54.88 13.24 89.30 57.32 12.32 89.14 58.13 13.59 88.21 56.30 14.28 87.03 56.97 2 0 11.71-999 ?-999 ?-999 ? O4 SO4 C2004 mSER~C 137 13.96 90.42 57.31 14.69 90.44 56.63 12.52 92.42 57.72 11.98 93.24 58.47 13.65 91.51 58.24 14.90 92.36 58.51 2 0 14.26-999 ?-999 ?-999 ? O4 SO4 C2004 mGLY~C 138 12.17 92.25 56.45 12.66 91.51 55.99 11.81 94.28 55.08 11.10 95.05 54.42 11.18 93.10 55.80-999.99-999.99-999.99 1 0 15.72-999 ?-999 ?-999 ? O4 SO4 C2004 mGLY~C 139 13.12 94.44 55.21 13.56 93.81 55.86 14.51 94.91 53.21 14.37 93.74 52.88 13.85 95.46 54.47-999.99-999.99-999.99 1 0 13.58-999 ?-999 ?-999 ? OXT ACY G2020 mILE~C 140 15.26 95.77 52.53 15.18 96.71 52.87 17.53 95.31 51.87 17.97 96.17 52.64 16.10 95.38 51.38 15.98 96.41 50.24 3 0 13.29-999 ?-999 ?-999 ? O4 SO4 C2004 mSER~C 141 18.25 94.27 51.47 17.75 93.64 50.88 20.43 93.43 50.74 19.87 93.13 49.71 19.65 94.09 51.87 19.79 93.29 53.19 2 0 10.79-999 ?-999 ?-999 ? O4 SO4 C2004 mGLN~C 142 21.71 93.19 50.97 22.04 93.54 51.85 22.06 91.04 49.80 22.35 90.43 48.78 22.55 92.48 50.03 24.01 92.51 50.49 2 0 8.64-999 ?-999 ?-999 ? O4 SO4 C2004 mGLU~C 143 21.27 90.53 50.74 21.16 91.12 51.54 19.37 89.21 49.72 18.89 88.13 49.33 20.63 89.22 50.61 20.25 88.73 51.99 2 0 5.73-999 ?-999 ?-999 ? O4 SO4 C2004 mSER~C 144 18.83 90.39 49.43 19.27 91.17 49.89 18.08 90.23 47.09 19.25 90.02 46.79 17.69 90.53 48.53 17.11 91.94 48.60 2 0 8.44-999 ?-999 ?-999 ? O4 SO4 C2004 mGLY~C 145 17.08 90.21 46.22 16.19 90.41 46.62 16.18 90.58 44.00 15.63 91.63 44.40 17.27 89.92 44.82-999.99-999.99-999.99 1 0 9.55-999 ?-999 ?-999 ? O2 SO4 C2004 mLEU^C 146 15.89 89.98 42.84 16.33 89.09 42.71 13.53 90.35 42.21 13.14 89.22 42.47 14.99 90.59 41.87 15.33 90.16 40.44 3 0 12.57-999 ?-999 ?-999 ? O2 SO4 C2004 mLEU^C 147 12.76 91.43 42.26 13.26 92.29 42.21 10.72 91.88 41.11 10.76 93.09 40.87 11.31 91.32 42.40 10.78 92.07 43.63 3 0 15.14-999 ?-999 ?-999 ? O2 SO4 C2004 mVAL^C 148 10.21 90.97 40.27 10.15 90.05 40.67 8.26 91.26 38.83 7.62 90.33 39.34 9.78 91.29 38.91 10.40 90.31 37.86 3 0 15.05-999 ?-999 ?-999 ? O ACY C2019 mSER~C 149 7.67 92.25 38.16 8.30 92.96 37.85 5.50 92.21 39.28 6.06 92.64 40.27 6.21 92.25 37.94 5.79 91.08 37.06 2 0 17.92-999 ?-999 ?-999 ? O ACY C2019 mTYR~C 150 4.26 91.71 39.31 3.97 91.33 38.43 3.64 90.55 41.49 2.70 89.86 41.84 3.43 91.73 40.52 1.95 91.80 40.13 3 0 17.55-999 ?-999 ?-999 ? CH3 ACY C2015 mGLY~C 151 4.89 90.32 41.87 5.58 90.83 41.35 6.23 88.32 42.56 6.47 87.41 43.35 5.22 89.40 42.94-999.99-999.99-999.99 1 0 16.38-999 ?-999 ?-999 ? CH3 ACY C2015 mVAL^C 152 6.81 88.41 41.37 6.55 89.22 40.84 9.12 87.54 41.60 9.98 88.31 41.15 7.76 87.37 40.92 7.91 87.31 39.37 3 0 14.20-999 ?-999 ?-999 ? O ACY C2019 mASN^C 153 9.32 86.78 42.67 8.53 86.21 42.90 11.59 85.81 42.87 11.56 84.62 43.18 10.57 86.80 43.44 10.27 86.52 44.94 2 0 12.93-999 ?-999 ?-999 ? OXT ACY C2019 mLEU~C 154 12.49 86.32 42.05 12.38 87.30 41.89 14.60 85.08 42.46 15.25 84.04 42.31 13.56 85.51 41.44 14.24 86.29 40.31 3 0 9.45-999 ?-999 ?-999 ? O ACY C2019 mARG~C 155 14.77 85.87 43.52 14.18 86.68 43.53 15.40 84.22 45.28 16.27 83.36 45.45 15.73 85.54 44.56 15.87 86.68 45.55 2 0 -7.96-999 ?-999 ?-999 ? O2 SO4 C2004s mTHR~C 156 14.14 84.06 45.68 13.52 84.80 45.43 13.27 81.72 45.54 12.87 80.65 46.02 13.75 82.87 46.44 12.69 83.21 47.52 2 0 8.48-999 ?-999 ?-999 ? O2 SO4 C2004 mLEU~C 157 13.30 81.95 44.23 13.70 82.83 43.98 13.62 79.71 43.33 14.82 79.70 43.11 12.77 80.98 43.28 12.70 81.58 41.87 3 0 8.18-999 ?-999 ?-999 ? OXT ACY C2019 mTHR~C 158 12.94 78.62 43.63 11.95 78.77 43.63 13.89 76.53 42.66 13.34 76.81 41.58 13.55 77.35 43.93 12.56 76.63 44.84 2 0 7.56-999 ?-999 ?-999 ? OXT ACY C2019 mPRO~C 159 14.83 75.56 42.77 15.31 75.54 43.64 13.87 73.89 41.15 13.69 73.77 39.94 15.11 74.59 41.68 16.08 73.57 42.32 3 0 5.74-999 ?-999 ?-999 ? OXT ACY C2019 mGLY~C 160 13.04 73.42 42.07 13.34 73.59 43.01 10.88 73.64 41.00 10.37 73.27 39.94 11.81 72.72 41.76-999.99-999.99-999.99 1 0 8.81-999 ?-999 ?-999 ? OXT ACY C2019 mTHR~C 161 10.69 74.85 41.54 11.22 75.04 42.36 10.18 76.11 39.50 9.34 76.17 38.62 9.76 75.80 40.94 9.64 77.09 41.76 2 0 8.87-999 ?-999 ?-999 ? OXT ACY C2019 mTRP~C 162 11.48 76.28 39.29 12.04 76.20 40.12 11.66 75.53 36.92 11.31 75.91 35.81 12.04 76.57 37.99 13.56 76.74 38.06 3 0 -5.88-999 ?-999 ?-999 ? OXT ACY C2019s mGLN~C 163 11.74 74.25 37.25 12.04 74.06 38.19 9.91 72.90 36.17 9.45 72.32 35.19 11.40 73.21 36.26 12.22 71.94 36.47 2 0 7.96-999 ?-999 ?-999 ? OXT ACY C2019 mALA~C 164 9.15 73.29 37.20 9.66 73.67 37.97 7.07 74.25 36.28 5.89 74.17 35.91 7.69 73.14 37.15 7.11 73.18 38.56 2 0 -5.13-999 ?-999 ?-999 ? OXT ACY C2015s mMETC 165 7.85 75.29 35.96 8.80 75.18 36.25 7.17 76.27 33.74 8.11 75.95 33.02 7.34 76.46 35.24 8.19 77.71 35.52 2 0 4.88-999 ?-999 ?-999 ? OXT ACY C2015 mTHR~C 166 5.94 76.47 33.27 5.25 76.66 33.98 5.81 77.82 31.28 5.09 78.77 31.62 5.62 76.41 31.86 4.23 75.82 31.64 2 0 -4.67-999 ?-999 ?-999 ? OXT ACY C2015s mLEU~C 167 6.83 77.96 30.44 7.22 77.09 30.13 8.06 79.21 28.67 8.94 78.36 28.50 7.31 79.27 30.01 8.18 79.86 31.13 3 0 8.36-999 ?-999 ?-999 ? OXT ACY C2015 mPRO~C 168 7.72 80.13 27.73 6.95 80.70 27.97 9.96 80.40 26.67 10.39 81.06 27.63 8.44 80.25 26.45 7.87 81.55 25.87 3 0 11.84-999 ?-999 ?-999 ? OXT ACY C2015 mGLU~C 169 10.76 79.79 25.81 10.28 79.41 25.02 12.98 81.02 25.97 14.07 81.13 26.54 12.21 79.69 26.02 12.82 78.66 25.07 2 0 12.07-999 ?-999 ?-999 ? O ACY C2019 mASP~C 170 12.43 82.04 25.30 11.59 81.82 24.80 12.86 84.03 26.69 13.78 84.71 27.19 13.07 83.37 25.34 12.58 84.28 24.22 2 0 12.89-999 ?-999 ?-999 ? O ACY C2019 mILE~C 171 11.68 83.86 27.29 11.02 83.31 26.77 12.33 83.77 29.67 12.97 84.43 30.48 11.45 84.46 28.63 9.95 84.52 29.00 3 0 11.64-999 ?-999 ?-999 ? O ACY C2019 mLYS~C 172 12.34 82.44 29.62 11.66 82.07 28.99 14.68 82.10 30.33 15.30 82.37 31.35 13.24 81.58 30.39 13.20 80.18 29.79 2 0 8.24-999 ?-999 ?-999 ? O ACY C2019 mALA~C 173 15.18 82.23 29.10 14.54 81.98 28.38 16.82 84.08 29.42 17.89 84.32 30.01 16.55 82.69 28.82 16.82 82.68 27.30 2 0 8.45-999 ?-999 ?-999 ? O ACY C2019 mLEU~C 174 15.84 84.98 29.29 15.05 84.65 28.77 16.08 86.31 31.38 16.97 86.95 31.95 15.93 86.32 29.85 14.69 87.12 29.47 3 0 9.87-999 ?-999 ?-999 ? O ACY C2019 mVAL~C 175 15.20 85.56 32.02 14.70 84.93 31.42 15.84 84.66 34.29 16.15 84.96 35.44 14.97 85.63 33.45 13.43 85.49 33.70 3 0 7.78-999 ?-999 ?-999 ? O ACY C2019 mGLY~C 176 16.24 83.53 33.72 15.97 83.45 32.76 18.31 82.93 35.11 18.63 82.47 36.24 17.00 82.50 34.44-999.99-999.99-999.99 1 0 -3.99-999 ?-999 ?-999 ? O ACY C2019s mPRO~C 177 19.11 83.76 34.42 18.83 83.97 33.49 20.00 85.06 36.40 20.90 85.24 37.25 20.31 84.29 35.12 20.96 85.21 34.07 3 0 5.43-999 ?-999 ?-999 ? O ACY C2019 mGLY~C 178 18.75 85.49 36.57 18.14 85.27 35.81 17.87 85.36 38.94 17.65 85.87 40.05 18.35 86.24 37.78-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O ACY C2019 mVAL~C 179 17.72 84.06 38.69 17.96 83.79 37.76 18.25 82.93 40.83 19.40 82.57 40.58 17.22 83.11 39.72 16.78 81.73 39.08 3 0 5.26-999 ?-999 ?-999 ? O ACY C2019 mGLY~C 180 17.84 83.21 42.07 16.88 83.48 42.12 19.76 84.24 43.40 20.55 84.22 44.34 18.74 83.12 43.23-999.99-999.99-999.99 1 0 6.11-999 ?-999 ?-999 ? O2 SO4 C2004 mLEU~C 181 19.75 85.23 42.52 18.95 85.22 41.91 20.64 87.35 43.47 19.59 88.01 43.49 20.80 86.24 42.44 20.87 86.84 41.04 3 0 7.14-999 ?-999 ?-999 ? O2 SO4 C2004 mARG~C 182 21.70 87.59 44.25 22.48 87.01 44.00 22.14 89.94 44.83 22.86 90.03 43.82 21.76 88.56 45.34 22.83 88.13 46.33 2 0 -6.81-999 ?-999 ?-999 ? O4 SO4 C2004s mLEU~C 183 21.71 91.01 45.52 21.13 90.78 46.30 23.57 92.58 44.96 23.99 93.36 44.11 22.08 92.38 45.12 21.56 93.46 46.09 3 0 9.94-999 ?-999 ?-999 ? O4 SO4 C2004 mASP~C 184 24.34 91.89 45.81 23.83 91.24 46.36 26.59 91.16 44.95 27.82 91.14 44.97 25.80 92.07 45.91 26.30 91.94 47.38 2 0 9.82-999 ?-999 ?-999 ? O4 SO4 C2004 mALA~C 185 25.88 90.42 44.12 24.89 90.48 44.25 27.19 90.53 42.09 26.63 91.59 41.79 26.52 89.59 43.10 25.49 88.72 42.42 2 0 9.28-999 ?-999 ?-999 ? O1 SO4 C2004 mPRO~C 186 28.40 90.17 41.59 28.74 89.28 41.91 28.37 91.27 39.35 28.42 92.38 38.83 29.14 91.02 40.64 30.43 90.21 40.37 3 0 12.69-999 ?-999 ?-999 ? O1 SO4 C2004 mASN~C 187 27.65 90.28 38.86 27.70 89.42 39.37 25.38 90.86 37.90 24.56 90.79 36.97 26.84 90.46 37.65 26.94 89.24 36.74 2 0 13.91-999 ?-999 ?-999 ? O1 SO4 C2004 mPHE~C 188 25.05 91.26 39.13 25.80 91.28 39.78 23.14 92.82 38.61 22.04 92.77 38.07 23.65 91.64 39.44 23.39 91.90 40.93 3 0 12.94-999 ?-999 ?-999 ? O2 SO4 C2004 mSER~C 189 23.93 93.89 38.55 24.75 93.80 39.10 23.31 94.74 36.27 22.29 95.20 35.72 23.61 95.08 37.74 24.77 96.08 37.84 2 0 16.60-999 ?-999 ?-999 ? O2 SO4 C2004 mASP~C 190 24.18 93.94 35.65 24.97 93.70 36.21 22.65 92.72 34.11 21.89 93.00 33.17 23.97 93.46 34.28 25.06 92.49 33.86 2 0 15.30-999 ?-999 ?-999 ? O ACY C2019 mVAL~C 191 22.40 91.77 35.00 23.08 91.70 35.73 19.97 91.70 35.16 18.98 91.53 34.45 21.25 90.89 34.90 21.37 89.68 35.88 3 0 11.98-999 ?-999 ?-999 ? O ACY C2019 mPHE~C 192 20.00 92.56 36.17 20.80 92.46 36.76 18.60 94.37 35.14 17.44 94.50 34.77 18.95 93.55 36.40 19.39 94.52 37.51 3 0 14.25-999 ?-999 ?-999 ? O ACY C2019 mASN~C 193 19.64 94.93 34.51 20.51 94.72 34.95 18.88 95.00 32.17 17.94 95.49 31.53 19.53 95.76 33.32 20.95 96.25 32.96 2 0 16.75-999 ?-999 ?-999 ? O ACY C2019 mTHR~C 194 19.35 93.78 31.94 20.06 93.49 32.59 17.40 92.63 31.02 16.63 92.80 30.09 18.88 92.93 30.87 19.69 91.63 30.81 2 0 14.67-999 ?-999 ?-999 ? O ACY C2019 mILE~C 195 17.01 92.15 32.19 17.73 92.09 32.88 14.75 93.01 32.29 13.71 92.96 31.63 15.64 91.76 32.43 15.47 91.14 33.83 3 0 13.35-999 ?-999 ?-999 ? O ACY C2019 mLYS~C 196 15.16 94.12 32.89 16.03 94.03 33.38 14.14 95.78 31.35 13.02 96.15 30.99 14.37 95.34 32.80 15.02 96.49 33.57 2 0 16.92-999 ?-999 ?-999 ? O ACY C2019 mSER~C 197 15.20 95.73 30.55 16.03 95.38 30.99 14.43 95.11 28.26 13.98 95.46 27.17 15.16 96.14 29.15 16.59 96.36 28.62 2 0 18.59-999 ?-999 ?-999 ? O ACY C2019 mGLY~C 198 14.35 93.87 28.72 14.63 93.76 29.68 12.38 92.53 27.99 11.78 92.04 27.03 13.88 92.76 27.91-999.99-999.99-999.99 1 0 16.51-999 ?-999 ?-999 ? O ACY C2019 mLEU~C 199 11.78 92.91 29.10 12.37 93.37 29.76 9.48 93.61 28.58 9.81 94.76 28.32 10.38 92.67 29.33 10.03 92.70 30.81 3 0 17.12-999 ?-999 ?-999 ? O ACY C2019 mARG~C 200 8.31 93.08 28.24 8.21 92.11 28.46 6.04 93.50 28.42 6.06 92.56 29.21 7.27 93.83 27.60 7.10 93.40 26.12 2 0 20.32-999 ?-999 ?-999 ? O ACY C2019 mTYR~C 201 4.97 94.28 28.22 5.12 95.01 27.56 3.24 92.64 28.87 2.93 92.05 29.88 3.70 94.09 28.92 2.66 95.04 28.30 3 0 20.28-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 202 3.19 92.06 27.67 3.56 92.63 26.94 3.52 89.61 28.08 3.01 88.65 28.64 2.65 90.72 27.47 2.39 90.42 25.98 2 0 17.48-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 203 4.84 89.75 27.96 5.11 90.61 27.51 5.97 88.82 29.95 6.20 87.80 30.59 5.80 88.76 28.43 7.16 88.90 27.69 2 0 15.95-999 ?-999 ?-999 ? O ACY C2015 mALA~C 204 5.90 90.01 30.52 5.85 90.77 29.88 4.66 89.48 32.61 4.78 88.82 33.65 5.89 90.17 31.99 5.89 91.65 32.35 2 0 16.35-999 ?-999 ?-999 ? O ACY C2015 mVAL~C 205 3.49 89.64 32.00 3.51 90.28 31.23 2.46 87.39 32.25 2.00 86.60 33.07 2.29 88.92 32.45 0.98 89.43 31.75 3 0 14.37-999 ?-999 ?-999 ? O ACY C2015 mTHR~C 206 3.10 86.99 31.16 3.37 87.73 30.55 4.26 84.95 31.99 3.97 83.85 32.52 3.38 85.57 30.89 4.03 85.42 29.50 2 0 11.61-999 ?-999 ?-999 ? O ACY C2015 mLEU~C 207 5.32 85.67 32.34 5.48 86.47 31.76 5.44 85.31 34.83 5.58 84.38 35.62 6.18 85.31 33.49 7.36 86.29 33.58 3 0 11.76-999 ?-999 ?-999 ? C ACY C2015 mLEU~C 208 4.69 86.37 35.10 4.75 87.10 34.43 3.01 85.17 36.50 2.97 84.59 37.61 3.85 86.44 36.29 2.92 87.65 36.17 3 0 11.95-999 ?-999 ?-999 ? CH3 ACY C2015 mLEU~C 209 2.32 84.76 35.44 2.49 85.31 34.63 2.11 82.28 35.64 1.60 81.39 36.30 1.39 83.62 35.49 0.54 83.58 34.22 3 0 8.97-999 ?-999 ?-999 ? O ACY C2015 mALA~C 210 3.28 82.14 35.00 3.57 82.96 34.49 4.58 80.64 36.46 4.63 79.49 36.91 4.05 80.90 35.05 5.20 80.94 34.06 2 0 6.76-999 ?-999 ?-999 ? C ACY C2015 mTYR~C 211 4.97 81.72 37.13 4.85 82.57 36.61 4.43 81.39 39.49 4.61 80.48 40.29 5.52 81.71 38.48 6.15 83.06 38.79 3 0 8.22-999 ?-999 ?-999 ? CH3 ACY C2015 mPHE~C 212 3.31 82.11 39.44 3.29 82.82 38.74 1.46 80.51 40.14 0.79 80.02 41.04 2.20 81.82 40.37 1.22 83.00 40.51 3 0 8.05-999 ?-999 ?-999 ? CH3 ACY C2015 mALA~C 213 1.61 79.94 38.94 2.13 80.49 38.28 1.98 77.47 39.12 1.52 76.34 39.32 1.06 78.60 38.64 0.76 78.46 37.14 2 0 -4.41-999 ?-999 ?-999 ? CH3 ACY C2015s mALA~C 214 3.27 77.76 39.30 3.48 78.74 39.18 4.75 76.72 41.10 5.18 75.67 41.58 4.27 76.73 39.64 5.46 76.79 38.71 2 0 4.47-999 ?-999 ?-999 ? CH3 ACY C2015 mILE~C 215 4.70 77.86 41.77 4.34 78.64 41.26 4.33 76.96 44.02 3.11 76.87 43.87 5.13 77.93 43.16 5.02 79.35 43.77 3 0 7.47-999 ?-999 ?-999 ? O1 SO4 C2001 mGLY~C 216 5.02 76.18 44.87 4.46 75.69 45.53 7.22 75.85 46.12 8.24 76.50 46.37 6.49 76.08 44.81-999.99-999.99-999.99 1 0 7.75-999 ?-999 ?-999 ? O1 SO4 C2001 mILE~D 4 32.00 64.03 52.08 32.68 64.32 52.75 29.63 63.32 51.71 29.57 62.91 52.87 30.98 63.60 51.06 31.45 62.35 50.23 3 0 19.71-999 ?-999 ?-999 ? O3 SO4 C2004 mASN~D 5 28.54 63.59 50.99 28.72 64.13 50.17 26.39 62.77 50.16 26.83 63.01 49.04 27.20 63.12 51.40 26.47 64.12 52.30 2 0 17.53-999 ?-999 ?-999 ? O3 GOL D2022 mILE~D 6 25.20 62.21 50.37 24.91 62.20 51.33 23.97 62.70 48.20 23.82 62.36 47.02 24.41 61.67 49.27 23.28 60.73 49.79 3 0 14.34-999 ?-999 ?-999 ? O3 GOL D2022 mTYR~D 7 23.87 63.97 48.58 24.13 64.13 49.53 24.45 65.44 46.64 24.18 65.39 45.43 23.41 65.03 47.67 22.79 66.19 48.47 3 0 16.62-999 ?-999 ?-999 ? O3 GOL D2022 mGLN~D 8 25.65 65.83 47.07 25.76 65.89 48.06 27.48 64.89 45.69 28.17 64.89 44.67 26.68 66.13 46.07 27.61 67.28 46.50 2 0 16.45-999 ?-999 ?-999 ? O3 SO4 C2004 mASN~D 9 27.39 63.83 46.49 26.82 63.97 47.31 27.23 61.33 46.09 27.51 60.35 46.78 28.09 62.59 46.14 29.31 62.38 47.06 2 0 16.14-999 ?-999 ?-999 ? O3 GOL D2022 mPRO~D 10 26.19 61.32 45.23 26.13 62.11 44.62 25.90 58.88 44.83 25.66 57.86 45.48 25.24 60.21 45.23 24.20 60.64 44.20 3 0 12.53-999 ?-999 ?-999 ? O3 GOL D2022 mGLY~D 11 26.72 58.88 43.78 26.84 59.78 43.35 28.24 57.05 44.39 28.14 55.86 44.66 27.37 57.66 43.31-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? O3 GOL D2022 mGLN~D 12 29.08 57.87 45.01 29.07 58.80 44.66 29.18 57.00 47.40 29.45 55.94 47.97 29.94 57.40 46.12 31.01 58.44 46.47 2 0 13.68-999 ?-999 ?-999 ? O3 GOL D2022 mSER~D 13 28.25 57.83 47.87 28.14 58.69 47.37 26.74 56.12 48.81 26.77 55.24 49.69 27.48 57.45 49.03 26.49 58.55 49.42 2 0 12.63-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 14 26.11 55.97 47.63 26.22 56.73 47.00 26.23 53.57 47.06 25.93 52.47 47.53 25.33 54.78 47.32 24.40 55.02 46.12 3 0 8.86-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 15 27.31 53.76 46.31 27.41 54.68 45.94 28.81 52.08 47.40 28.99 50.87 47.51 28.25 52.66 46.08 29.36 53.09 45.15 2 0 9.95-999 ?-999 ?-999 ? O3 GOL D2022 mASN~D 16 29.07 52.94 48.38 28.89 53.89 48.13 28.62 51.54 50.38 29.03 50.50 50.89 29.58 52.51 49.71 29.79 53.71 50.65 2 0 12.29-999 ?-999 ?-999 ? O3 GOL D2022 mILE~D 17 27.35 51.93 50.40 27.19 52.81 49.95 26.13 49.79 50.34 26.06 48.78 51.01 26.29 51.15 51.02 24.96 51.93 51.02 3 0 10.09-999 ?-999 ?-999 ? O3 GOL D2022 mTYR~D 18 26.11 49.79 49.02 26.16 50.70 48.61 27.28 47.68 48.27 27.18 46.45 48.16 26.02 48.55 48.24 25.58 48.85 46.81 3 0 -8.09-999 ?-999 ?-999 ? O3 GOL D2022s mLYS~D 19 28.44 48.32 48.44 28.37 49.32 48.36 29.57 46.89 50.06 30.08 45.79 50.22 29.69 47.62 48.73 30.88 48.58 48.74 2 0 11.69-999 ?-999 ?-999 ? O3 GOL D2022 mGLY~D 20 28.88 47.48 51.02 28.56 48.40 50.79 27.74 45.58 52.14 28.03 44.55 52.69 28.63 46.80 52.29-999.99-999.99-999.99 1 0 12.48-999 ?-999 ?-999 ? C1 GOL D2022 mPHE~D 21 26.62 45.73 51.40 26.48 46.67 51.07 26.39 43.47 50.40 26.24 42.32 50.80 25.70 44.62 51.12 24.48 45.09 50.31 3 0 9.51-999 ?-999 ?-999 ? C1 GOL D2022 mALA~D 22 27.14 43.81 49.35 27.16 44.79 49.17 28.92 42.05 49.34 29.07 40.86 49.11 27.86 42.82 48.56 28.46 43.46 47.31 2 0 10.80-999 ?-999 ?-999 ? C1 GOL D2022 mARG~D 23 29.62 42.71 50.27 29.41 43.69 50.30 29.92 41.07 52.13 30.49 40.03 52.49 30.59 42.04 51.15 31.49 43.08 51.87 2 0 14.32-999 ?-999 ?-999 ? C1 GOL D2022 mGLN~D 24 28.70 41.41 52.55 28.45 42.35 52.30 27.35 39.31 52.45 27.31 38.18 52.93 27.82 40.51 53.30 26.59 41.26 53.79 2 0 13.62-999 ?-999 ?-999 ? C1 GOL D2022 mCSS~D 25 26.99 39.59 51.19 27.02 40.56 50.97 27.69 37.55 49.84 27.47 36.34 49.88 26.59 38.56 50.22 26.08 39.24 48.94 2 0 12.34-999 ?-999 ?-999 ? C1 GOL D2022 mASN~D 26 28.84 38.08 49.42 28.82 39.07 49.35 31.20 38.21 49.19 31.32 39.16 48.41 30.01 37.28 49.08 29.92 36.70 47.67 2 0 15.34-999 ?-999 ?-999 ? C1 GOL D2022 mPRO~D 27 32.08 37.95 50.18 31.82 37.19 50.78 34.25 38.58 49.16 35.16 39.39 48.99 33.30 38.73 50.35 33.94 38.12 51.61 3 0 17.65-999 ?-999 ?-999 ? C1 GOL D2022 mGLY~D 28 34.05 37.53 48.36 33.29 36.94 48.65 34.30 37.92 45.91 34.99 38.00 44.89 34.85 37.27 47.17-999.99-999.99-999.99 1 0 19.14-999 ?-999 ?-999 ? C1 GOL D2022 mPHE~D 29 33.05 38.38 45.99 32.58 38.16 46.84 33.24 40.42 44.68 33.45 41.20 45.62 32.43 39.14 44.89 30.97 39.48 45.21 3 0 16.11-999 ?-999 ?-999 ? C1 GOL D2022 mVAL~D 30 33.72 40.62 43.46 33.51 39.90 42.80 33.52 42.97 42.89 32.81 42.99 41.89 34.50 41.81 43.14 35.48 41.60 41.97 3 0 17.24-999 ?-999 ?-999 ? O3 GOL D2022 mPHE~D 31 33.48 43.90 43.83 34.07 43.73 44.62 33.17 46.00 42.63 34.30 46.49 42.73 32.65 45.07 43.72 32.57 45.81 45.05 3 0 14.28-999 ?-999 ?-999 ? O3 GOL D2022 mPRO~D 32 32.33 46.26 41.60 31.44 45.81 41.65 32.49 48.59 40.90 31.46 49.17 40.58 32.72 47.13 40.49 31.79 46.69 39.37 3 0 14.36-999 ?-999 ?-999 ? O3 GOL D2022 mGLU~D 33 33.46 49.14 41.62 34.31 48.61 41.64 33.28 51.64 41.39 32.42 52.48 41.54 33.29 50.42 42.31 34.33 50.61 43.43 2 0 14.41-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 34 34.24 51.75 40.47 34.94 51.04 40.51 32.90 52.94 38.75 32.32 54.02 38.65 34.24 52.85 39.51 35.41 52.74 38.55 2 0 16.30-999 ?-999 ?-999 ? O3 GOL D2022 mGLN~D 35 32.42 51.80 38.25 32.96 50.99 38.48 29.94 52.09 38.23 29.03 52.73 37.71 31.20 51.76 37.44 31.02 50.39 36.78 2 0 14.12-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 36 29.89 51.65 39.49 30.70 51.14 39.78 28.61 53.39 40.65 27.54 53.96 40.49 28.73 51.90 40.35 28.78 51.09 41.66 2 0 10.74-999 ?-999 ?-999 ? O3 GOL D2022 mILE~D 37 29.72 53.99 41.08 30.49 53.37 41.18 29.47 56.21 40.13 28.59 57.09 40.18 29.80 55.41 41.38 31.23 55.83 41.86 3 0 12.66-999 ?-999 ?-999 ? O3 GOL D2022 mGLU~D 38 30.15 55.91 39.02 30.85 55.20 39.13 28.39 56.55 37.35 27.82 57.58 36.97 29.87 56.60 37.75 30.76 56.09 36.61 2 0 14.54-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 39 27.77 55.37 37.44 28.34 54.64 37.81 25.43 55.96 37.90 24.45 56.53 37.41 26.39 55.18 37.02 26.02 53.72 37.02 2 0 11.82-999 ?-999 ?-999 ? O3 GOL D2022 mTRP~D 40 25.72 55.99 39.21 26.59 55.58 39.47 24.97 58.12 40.29 24.12 58.79 40.87 24.78 56.62 40.13 24.73 55.87 41.46 3 0 10.11-999 ?-999 ?-999 ? O3 GOL D2022 mASP~D 41 26.06 58.64 39.70 26.70 57.94 39.39 25.64 60.63 38.25 25.54 61.84 38.08 26.28 60.08 39.53 27.77 60.40 39.46 2 0 13.76-999 ?-999 ?-999 ? O3 GOL D2022 mILE~D 42 25.25 59.75 37.33 25.38 58.80 37.60 23.63 61.34 36.18 23.82 62.41 35.57 24.68 60.20 36.04 24.18 59.02 35.17 3 0 14.70-999 ?-999 ?-999 ? O3 GOL D2022 mPRO~D 43 22.56 61.15 36.99 22.54 60.27 37.47 22.06 63.53 37.58 21.63 64.56 37.03 21.53 62.19 37.13 20.56 61.60 38.16 3 0 14.86-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 44 22.99 63.54 38.53 23.26 62.63 38.87 24.46 65.47 37.99 24.47 66.70 37.92 23.56 64.78 39.03 24.25 64.62 40.40 3 0 13.42-999 ?-999 ?-999 ? CH3 ACY C2019 mARG~D 45 25.21 64.69 37.21 25.18 63.72 37.46 25.08 65.95 35.13 25.36 67.09 34.74 25.99 65.22 36.11 26.79 64.11 35.40 2 0 13.67-999 ?-999 ?-999 ? CH3 ACY C2019 mLEU~D 46 23.97 65.31 34.76 23.85 64.43 35.21 22.37 67.11 34.29 21.98 67.97 33.52 23.04 65.86 33.77 21.97 64.83 33.42 3 0 12.06-999 ?-999 ?-999 ? CH3 ACY C2019 mHIS~D 47 22.23 67.17 35.62 22.64 66.40 36.11 22.28 68.80 37.51 21.94 68.46 38.63 21.54 68.27 36.28 20.15 67.86 36.67 3 0 9.13-999 ?-999 ?-999 ? CH3 ACY C2019 mPRO~D 48 23.31 69.64 37.28 23.52 69.81 36.32 23.15 71.16 39.22 23.41 71.31 40.41 24.04 70.23 38.39 25.17 71.03 37.71 3 0 8.74-999 ?-999 ?-999 ? CH3 ACY C2019 mGLU~D 49 22.12 71.75 38.60 22.08 71.51 37.63 20.41 72.01 40.42 19.82 72.73 41.22 21.15 72.64 39.25 20.07 73.14 38.27 2 0 5.88-999 ?-999 ?-999 ? CH3 ACY C2019 mPHE~D 50 20.42 70.67 40.48 20.84 70.23 39.69 20.46 70.42 42.91 19.82 70.40 43.95 19.84 69.93 41.61 20.09 68.42 41.47 3 0 8.98-999 ?-999 ?-999 ? OXT ACY C2019 mILE~D 51 21.73 70.83 42.86 22.16 70.68 41.97 22.89 72.83 43.60 24.03 72.99 43.15 22.42 71.44 44.02 23.61 70.58 44.52 3 0 10.07-999 ?-999 ?-999 ? OXT ACY C2019 mPRO~D 52 22.01 73.85 43.72 21.15 73.59 44.16 23.52 75.79 43.93 23.61 75.79 45.16 22.29 75.21 43.26 21.05 76.00 43.73 3 0 7.60-999 ?-999 ?-999 ? OXT ACY C2019 mGLY~D 53 24.48 76.24 43.12 24.27 76.11 42.15 26.46 76.08 44.69 27.07 76.67 45.58 25.72 76.86 43.61-999.99-999.99-999.99 1 0 8.03-999 ?-999 ?-999 ? O1 SO4 C2004 mGLY~D 54 26.39 74.75 44.61 25.84 74.42 43.84 26.52 73.86 46.99 27.18 73.37 47.91 27.05 73.85 45.56-999.99-999.99-999.99 1 0 9.87-999 ?-999 ?-999 ? O1 SO4 C2004 mASP~D 55 25.32 74.41 47.19 24.87 74.70 46.35 23.63 73.53 48.74 22.54 73.63 48.15 24.74 74.57 48.52 24.19 75.99 48.69 2 0 7.45-999 ?-999 ?-999 ? O3 SO4 C2004 mILE~D 56 23.90 72.54 49.60 24.77 72.63 50.07 21.72 71.80 50.61 20.72 71.08 50.58 22.96 71.43 49.79 23.64 70.13 50.31 3 0 10.10-999 ?-999 ?-999 ? O3 SO4 C2004 mSER~D 57 21.77 72.94 51.29 22.66 73.39 51.31 19.58 73.99 50.95 18.45 74.31 51.31 20.58 73.46 51.96 20.93 74.51 53.00 2 0 8.50-999 ?-999 ?-999 ? O3 SO4 C2004 mLYS~D 58 20.00 74.08 49.69 20.95 73.77 49.56 18.84 73.45 47.59 18.27 73.72 46.54 19.17 74.57 48.59 19.87 75.72 47.85 2 0 -8.04-999 ?-999 ?-999 ? O3 SO4 C2004s mALA~D 59 19.21 72.22 47.93 19.63 72.18 48.84 17.61 70.89 46.49 16.62 71.24 47.13 19.02 71.03 47.07 19.39 69.78 47.83 2 0 11.60-999 ?-999 ?-999 ? OXT ACY C2019 mASP~D 60 17.55 70.33 45.28 18.43 70.11 44.88 15.47 69.10 45.45 15.94 68.02 45.80 16.27 70.08 44.61 16.50 69.55 43.18 2 0 10.44-999 ?-999 ?-999 ? OXT ACY C2019 mGLN~D 61 14.26 69.50 45.79 13.99 70.39 45.41 13.02 67.31 46.09 12.99 66.36 46.88 13.41 68.70 46.63 12.18 69.51 47.04 2 0 13.45-999 ?-999 ?-999 ? OXT ACY C2019 mGLN~D 62 12.75 67.17 44.79 12.78 68.03 44.27 13.69 64.99 44.09 13.65 63.79 44.38 12.44 65.86 44.20 11.73 65.97 42.84 2 0 14.41-999 ?-999 ?-999 ? O1 SO4 C2001 mTYR~D 63 14.81 65.58 43.67 14.67 66.49 43.29 16.34 64.39 45.26 16.70 63.23 45.48 16.13 64.90 43.80 17.25 65.86 43.37 3 0 14.32-999 ?-999 ?-999 ? OXT ACY C2019 mSER~D 64 16.07 65.24 46.24 15.70 66.12 45.94 15.44 63.72 48.08 15.84 62.85 48.87 16.32 64.87 47.64 16.09 66.06 48.57 2 0 16.11-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 65 14.22 63.72 47.57 14.03 64.47 46.94 13.64 61.36 47.32 13.51 60.35 48.00 13.24 62.73 47.88 11.89 63.18 47.33 2 0 15.02-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 66 14.12 61.33 46.08 14.11 62.20 45.60 15.75 59.49 46.33 15.80 58.29 46.53 14.62 60.08 45.50 15.06 60.28 44.04 3 0 11.66-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 67 16.65 60.35 46.80 16.47 61.31 46.57 17.41 59.37 48.99 17.93 58.33 49.43 17.80 59.90 47.60 18.86 61.01 47.71 3 0 11.13-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 68 16.49 60.07 49.66 16.24 60.92 49.20 15.25 58.25 50.81 15.41 57.43 51.70 15.89 59.63 50.93 14.85 60.64 51.42 2 0 12.65-999 ?-999 ?-999 ? O3 GOL D2022 mGLN~D 69 14.54 58.02 49.70 14.48 58.80 49.08 14.93 55.58 49.35 14.66 54.47 49.80 13.90 56.72 49.42 13.16 56.74 48.08 2 0 10.19-999 ?-999 ?-999 ? C3 GOL D2022 mGLU~D 70 16.09 55.87 48.77 16.13 56.81 48.43 17.84 54.53 49.98 18.25 53.39 50.19 17.19 54.90 48.64 18.25 55.44 47.66 2 0 7.31-999 ?-999 ?-999 ? O3 GOL D2022 mILE~D 71 17.95 55.52 50.87 17.69 56.41 50.48 17.36 54.53 53.07 17.74 53.65 53.82 18.38 55.35 52.26 18.56 56.73 52.93 3 0 9.99-999 ?-999 ?-999 ? C3 GOL D2022 mALA~D 72 16.08 54.84 52.93 15.90 55.64 52.36 15.05 52.60 53.06 14.89 51.64 53.83 15.04 54.05 53.58 13.68 54.70 53.37 2 0 10.54-999 ?-999 ?-999 ? O1 GOL D2022 mASN~D 73 15.24 52.44 51.75 15.29 53.29 51.23 16.53 50.31 51.64 16.41 49.08 51.83 15.35 51.13 51.13 15.43 51.25 49.61 2 0 -6.76-999 ?-999 ?-999 ? O1 GOL D2022s mGLY~D 74 17.67 51.00 51.84 17.62 51.95 51.52 18.61 49.95 53.87 19.13 48.92 54.28 18.87 50.44 52.46-999.99-999.99-999.99 1 0 7.50-999 ?-999 ?-999 ? O1 GOL D2022 mVAL~D 75 17.79 50.67 54.62 17.45 51.52 54.21 16.66 48.90 55.91 16.91 47.97 56.69 17.46 50.20 55.97 16.74 51.29 56.79 3 0 10.23-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~D 76 15.72 48.83 54.97 15.62 49.68 54.44 15.75 46.46 54.25 15.55 45.34 54.72 14.92 47.65 54.72 13.85 47.94 53.69 2 0 8.54-999 ?-999 ?-999 ? O1 GOL D2022 mILE~D 77 16.67 46.71 53.32 16.66 47.65 52.96 18.38 45.08 54.06 18.53 43.85 54.16 17.60 45.67 52.89 18.56 46.18 51.78 3 0 -6.52-999 ?-999 ?-999 ? O1 GOL D2022s mGLY~D 78 18.84 45.95 54.95 18.69 46.90 54.69 18.66 44.70 57.14 19.13 43.70 57.67 19.52 45.54 56.19-999.99-999.99-999.99 1 0 10.14-999 ?-999 ?-999 ? O1 GOL D2022 mPHE~D 79 17.41 45.12 57.38 17.20 46.03 57.04 16.26 42.89 57.43 16.26 41.84 58.11 16.46 44.27 58.08 15.11 44.96 58.19 3 0 11.82-999 ?-999 ?-999 ? O1 GOL D2022 mARG~D 80 16.07 42.90 56.11 16.20 43.79 55.69 16.85 40.71 55.16 16.62 39.53 54.88 15.70 41.69 55.37 15.06 42.06 54.03 2 0 10.15-999 ?-999 ?-999 ? O1 GOL D2022 mMETD 81 18.09 41.19 55.30 18.12 42.16 55.52 19.30 39.12 56.04 19.95 38.13 55.72 19.26 40.35 55.13 20.54 41.18 55.31 2 0 10.89-999 ?-999 ?-999 ? O1 GOL D2022 mVAL~D 82 18.57 39.17 57.16 18.03 40.01 57.26 17.91 36.81 57.60 18.51 35.74 57.64 18.58 38.09 58.13 17.96 38.54 59.48 3 0 14.46-999 ?-999 ?-999 ? O1 GOL D2022 mASN~D 83 16.68 36.93 57.10 16.34 37.87 57.05 15.78 35.69 55.15 15.27 34.71 54.62 15.91 35.77 56.66 14.52 35.77 57.29 2 0 14.79-999 ?-999 ?-999 ? O1 GOL D2022 mGLU~D 84 16.21 36.73 54.44 16.65 37.45 54.97 17.34 36.94 52.24 17.34 37.44 51.12 16.03 36.76 52.99 15.03 37.86 52.60 2 0 11.70-999 ?-999 ?-999 ? O1 GOL D2022 mLYS~D 85 18.44 36.51 52.84 18.28 36.06 53.72 19.92 36.13 50.83 20.62 36.71 50.03 19.77 36.69 52.24 20.91 36.19 53.14 2 0 11.65-999 ?-999 ?-999 ? C1 GOL D2022 mGLU~D 86 19.27 35.01 50.53 18.68 34.66 51.25 18.86 35.24 48.08 19.52 35.47 47.06 19.44 34.37 49.21 18.82 32.98 49.20 2 0 12.43-999 ?-999 ?-999 ? C1 GOL D2022 mARG~D 87 17.64 35.73 48.31 17.24 35.45 49.18 17.65 37.97 47.26 17.91 38.46 46.16 16.97 36.60 47.35 15.48 36.78 47.71 2 0 9.81-999 ?-999 ?-999 ? C1 GOL D2022 mVAL~D 88 17.97 38.55 48.40 17.77 38.01 49.22 19.88 39.87 47.67 20.20 40.79 46.94 18.56 39.88 48.43 18.74 40.41 49.90 3 0 6.90-999 ?-999 ?-999 ? C1 GOL D2022 mCSS~D 89 20.65 38.80 47.84 20.25 38.10 48.43 21.89 38.23 45.76 22.41 38.88 44.86 21.96 38.72 47.20 22.87 37.83 48.01 2 0 8.61-999 ?-999 ?-999 ? C1 GOL D2022 mASN~D 90 21.25 37.09 45.54 20.73 36.74 46.32 20.23 36.83 43.26 20.32 36.50 42.07 21.32 36.43 44.24 21.46 34.90 44.39 2 0 10.46-999 ?-999 ?-999 ? C1 GOL D2022 mVAL~D 91 19.22 37.55 43.75 19.24 37.68 44.74 18.24 39.60 42.76 18.19 40.15 41.65 18.17 38.08 42.87 16.74 37.58 43.24 3 0 8.66-999 ?-999 ?-999 ? C1 GOL D2022 mGLU~D 92 18.43 40.28 43.89 18.72 39.73 44.67 19.50 42.55 43.75 19.54 43.46 42.92 18.23 41.72 43.92 17.46 42.12 45.19 2 0 4.89-999 ?-999 ?-999 ? C1 GOL D2022 mILE~D 93 20.55 42.24 44.51 20.48 41.37 45.01 22.83 42.78 43.63 23.18 43.62 42.81 21.69 43.12 44.59 22.19 43.27 46.03 3 0 4.98-999 ?-999 ?-999 ? C1 GOL D2022 mLEU~D 94 23.39 41.57 43.73 22.97 40.96 44.40 24.24 41.31 41.38 25.04 41.91 40.66 24.53 41.20 42.89 25.16 39.83 43.28 3 0 8.74-999 ?-999 ?-999 ? C1 GOL D2022 mPRO~D 95 23.10 40.75 40.90 22.50 40.28 41.54 22.74 42.36 39.04 23.17 42.72 37.95 22.87 40.90 39.46 21.56 40.13 39.23 3 0 9.36-999 ?-999 ?-999 ? C2 GOL D2022 mLEU~D 96 22.15 43.18 39.90 21.77 42.74 40.71 23.47 45.27 39.42 23.70 45.93 38.40 22.08 44.62 39.64 21.30 45.31 40.76 3 0 6.81-999 ?-999 ?-999 ? C2 GOL D2022 mLEU~D 97 24.37 45.10 40.38 24.05 44.57 41.16 26.48 45.12 39.11 27.16 45.90 38.41 25.71 45.65 40.31 26.48 45.32 41.59 3 0 8.58-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 98 26.39 43.81 38.89 25.88 43.32 39.59 26.45 43.72 36.40 27.24 44.06 35.49 27.00 43.16 37.72 26.87 41.59 37.78 2 0 11.92-999 ?-999 ?-999 ? C2 GOL D2022 mSER~D 99 25.11 43.83 36.33 24.64 43.64 37.19 24.77 45.62 34.74 25.05 45.94 33.58 24.42 44.19 35.09 22.90 44.02 35.24 2 0 11.76-999 ?-999 ?-999 ? C2 GOL D2022 mMETD 100 24.77 46.48 35.75 24.60 46.08 36.65 26.45 48.20 35.04 26.65 48.93 34.06 25.01 47.90 35.51 24.64 48.67 36.75 2 0 10.66-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 101 27.44 47.61 35.71 27.13 47.06 36.49 29.12 47.34 33.90 29.83 48.03 33.15 28.84 47.76 35.35 29.72 46.98 36.32 2 0 13.32-999 ?-999 ?-999 ? O3 GOL D2022 mGLN~D 102 28.53 46.22 33.50 28.00 45.75 34.21 27.99 46.64 31.12 28.56 46.91 30.06 28.65 45.73 32.14 28.17 44.28 32.03 2 0 15.87-999 ?-999 ?-999 ? O3 GOL D2022 mASN~D 103 26.80 47.13 31.46 26.49 46.88 32.38 26.71 49.32 30.39 26.82 49.84 29.27 26.04 47.98 30.55 24.58 48.12 31.01 2 0 15.42-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 104 27.20 49.86 31.50 27.01 49.33 32.33 29.18 51.00 30.64 29.39 51.84 29.77 27.93 51.12 31.49 28.30 51.58 32.89 3 0 15.63-999 ?-999 ?-999 ? O3 GOL D2022 mASP~D 105 29.99 49.96 30.86 29.71 49.36 31.61 30.82 49.71 28.53 31.50 50.34 27.71 31.19 49.75 30.03 31.97 48.49 30.45 2 0 18.69-999 ?-999 ?-999 ? O3 GOL D2022 mARG~D 106 29.75 49.00 28.19 29.30 48.55 28.96 28.86 50.26 26.25 29.22 50.62 25.14 29.29 48.90 26.81 28.16 47.87 26.70 2 0 17.93-999 ?-999 ?-999 ? O ACY A2018 mILE~D 107 28.07 51.01 27.03 27.79 50.54 27.87 28.86 53.32 26.42 28.86 54.09 25.46 27.66 52.37 26.67 26.71 52.93 27.75 3 0 15.04-999 ?-999 ?-999 ? O ACY A2018 mLYS~D 108 29.88 53.24 27.28 29.74 52.59 28.02 31.86 53.63 25.85 32.38 54.49 25.13 31.09 54.04 27.12 31.96 53.96 28.38 2 0 17.55-999 ?-999 ?-999 ? O ACY A2018 mALA~D 109 31.88 52.34 25.55 31.41 51.75 26.21 31.77 52.29 23.08 32.37 52.65 22.05 32.53 51.86 24.33 32.67 50.34 24.36 2 0 16.58-999 ?-999 ?-999 ? O2 SO4 A2003 mARG~D 110 30.44 52.26 23.18 30.11 52.07 24.10 29.36 53.97 21.68 29.35 54.33 20.50 29.57 52.49 22.04 28.23 51.83 22.30 2 0 14.99-999 ?-999 ?-999 ? O ACY A2018 mPHE~D 111 29.19 54.81 22.71 29.25 54.37 23.60 30.11 57.11 22.92 30.10 58.33 22.73 28.93 56.24 22.52 27.67 56.67 23.27 3 0 13.49-999 ?-999 ?-999 ? O ACY A2018 mGLY~D 112 31.15 56.48 23.47 31.00 55.51 23.65 32.29 58.02 25.04 31.31 57.95 25.77 32.38 57.20 23.77-999.99-999.99-999.99 1 0 17.03-999 ?-999 ?-999 ? O ACY A2018 mSER~D 113 33.35 58.79 25.30 34.04 58.78 24.58 32.34 60.59 26.72 31.96 60.87 27.86 33.48 59.59 26.52 34.82 60.31 26.54 2 0 18.99-999 ?-999 ?-999 ? O ACY A2018 mGLY~D 114 31.79 61.11 25.62 32.23 60.83 24.77 29.28 61.32 25.73 28.26 61.91 25.38 30.64 62.01 25.68-999.99-999.99-999.99 1 0 16.18-999 ?-999 ?-999 ? OXT ACY A2018 mTYR~D 115 29.27 60.07 26.17 30.17 59.74 26.46 26.82 59.93 26.89 25.69 59.64 26.50 28.05 59.27 26.23 28.35 57.91 26.87 3 0 14.00-999 ?-999 ?-999 ? O ACY A2018 mLEU~D 116 27.06 60.80 27.88 28.03 60.94 28.06 25.03 62.25 27.72 23.85 62.39 28.03 25.99 61.49 28.63 26.58 62.46 29.66 3 0 14.01-999 ?-999 ?-999 ? OXT ACY A2018 mASP~D 117 25.55 62.73 26.59 26.52 62.56 26.48 23.61 62.58 24.98 22.64 63.10 24.46 24.72 63.45 25.62 25.61 64.09 24.54 2 0 11.43-999 ?-999 ?-999 ? OXT ACY A2018 mARG~D 118 23.76 61.26 25.06 24.65 60.97 25.43 21.53 60.31 25.56 20.48 59.80 25.20 22.74 60.32 24.63 23.34 58.91 24.54 2 0 8.86-999 ?-999 ?-999 ? OXT ACY A2018 mPHE~D 119 21.69 60.86 26.76 22.61 61.22 26.91 19.95 62.29 27.77 19.03 62.53 28.57 20.63 60.92 27.76 21.17 60.62 29.17 3 0 10.08-999 ?-999 ?-999 ? OXT ACY A2018 mLYS~D 120 20.41 63.20 26.92 21.09 62.86 26.27 18.77 64.82 25.99 18.60 64.09 25.01 19.93 64.59 26.95 21.07 65.57 26.66 2 0 9.97-999 ?-999 ?-999 ? OXT ACY A2018 mGLY~D 121 17.95 65.82 26.30 18.15 66.27 27.17 15.64 65.30 25.49 14.85 65.22 24.55 16.85 66.20 25.41-999.99-999.99-999.99 1 0 8.87-999 ?-999 ?-999 ? OXT ACY A2018 mSER~D 122 15.48 64.60 26.60 16.28 64.59 27.21 13.37 64.90 27.67 13.91 65.84 28.23 14.22 63.91 26.88 14.43 62.59 27.65 2 0 9.05-999 ?-999 ?-999 ? OXT ACY A2018 mPRO~D 123 12.06 64.69 27.72 11.71 63.93 27.17 11.32 65.23 30.06 10.70 65.92 30.86 11.23 65.55 28.55 9.82 65.27 28.03 3 0 12.10-999 ?-999 ?-999 ? OXT ACY A2018 mASN~D 124 12.07 64.19 30.43 12.54 63.72 29.68 13.40 64.44 32.48 14.53 64.26 32.01 12.19 63.79 31.83 12.28 62.27 31.94 2 0 14.05-999 ?-999 ?-999 ? OXT ACY C2015 mVAL~D 125 13.17 65.15 33.58 12.20 65.23 33.82 14.82 64.85 35.44 16.03 64.89 35.74 14.24 65.77 34.37 13.76 67.10 35.01 3 0 12.47-999 ?-999 ?-999 ? CH3 ACY C2019 mTYR~D 126 13.96 64.03 36.05 13.02 64.09 35.71 14.55 61.73 36.55 13.83 61.35 35.63 14.39 63.12 37.11 13.44 63.16 38.32 3 0 14.84-999 ?-999 ?-999 ? CH3 ACY C2019 mPRO~D 127 15.52 60.98 37.09 16.01 61.39 37.85 14.59 58.75 36.62 14.40 57.88 35.77 15.81 59.66 36.55 16.93 59.13 37.47 3 0 13.24-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 128 13.74 58.98 37.63 13.95 59.77 38.19 11.35 58.51 37.12 10.31 57.84 37.24 12.59 58.11 37.86 12.20 58.07 39.37 2 0 12.59-999 ?-999 ?-999 ? O3 GOL D2022 mASP~D 129 11.41 59.63 36.39 12.31 60.05 36.39 9.68 59.21 34.66 10.42 58.50 33.99 10.24 60.15 35.67 10.56 61.44 34.93 2 0 15.62-999 ?-999 ?-999 ? OXT ACY C2015 mVAL^D 130 8.35 59.22 34.55 7.90 59.83 35.20 6.72 59.38 32.84 5.80 59.99 33.44 7.64 58.44 33.57 6.77 57.31 34.18 3 0 16.31-999 ?-999 ?-999 ? OXT ACY C2015 mGLY^D 131 6.99 59.53 31.55 7.80 59.03 31.22 5.80 59.63 29.42 5.77 58.38 29.38 6.15 60.35 30.70-999.99-999.99-999.99 1 0 14.67-999 ?-999 ?-999 ? OXT ACY C2015 mPHE^D 132 5.55 60.41 28.37 5.77 61.37 28.51 5.91 60.08 25.97 6.42 61.17 25.77 4.98 59.87 27.13 3.63 60.52 26.82 3 0 13.73-999 ?-999 ?-999 ? O ACY A2018 mSER~D 133 6.12 59.00 25.21 5.59 58.20 25.48 6.49 59.89 22.95 5.30 60.22 22.93 7.04 59.01 24.08 7.31 57.57 23.60 2 0 10.28-999 ?-999 ?-999 ? O ACY A2018 mTHR~D 134 7.37 60.30 22.03 8.33 60.12 22.23 6.80 59.93 19.73 7.65 59.03 19.63 6.90 60.97 20.84 7.83 62.12 20.40 2 0 8.89-999 ?-999 ?-999 ? CH3 ACY A2018 mASP~D 135 5.78 60.06 18.89 5.23 60.88 19.03 6.43 59.26 16.64 7.28 60.15 16.64 5.51 59.06 17.85 4.01 59.01 17.49 2 0 9.32-999 ?-999 ?-999 ? CH3 ACY A2018 mALA~D 136 6.28 58.44 15.61 5.52 57.79 15.71 7.16 59.85 13.71 8.11 60.17 13.04 7.19 58.52 14.45 6.99 57.35 13.46 2 0 8.14-999 ?-999 ?-999 ? CH3 ACY A2018 mSER~D 137 6.06 60.60 13.82 5.34 60.20 14.38 6.33 63.05 14.05 6.15 64.21 13.66 5.96 61.89 13.15 4.55 62.12 12.57 2 0 10.19-999 ?-999 ?-999 ? CH3 ACY A2018 mGLY~D 138 6.83 62.75 15.26 6.80 61.77 15.47 6.39 64.44 17.12 6.70 65.49 17.69 7.37 63.77 16.17-999.99-999.99-999.99 1 0 8.91-999 ?-999 ?-999 ? CH3 ACY A2018 mGLY~D 139 5.21 63.86 17.30 5.04 63.06 16.73 3.87 63.33 19.30 4.23 62.16 19.16 4.25 64.38 18.27-999.99-999.99-999.99 1 0 11.89-999 ?-999 ?-999 ? CH3 ACY A2018 mILE~D 140 3.18 63.76 20.36 3.12 64.75 20.45 1.16 62.53 20.77 0.43 63.46 20.37 2.56 62.83 21.30 2.51 63.42 22.73 3 0 12.41-999 ?-999 ?-999 ? OXT ACY B2017 mSER~D 141 0.81 61.24 20.73 1.51 60.64 21.10 -0.81 59.38 20.82 0.00 58.83 21.55 -0.48 60.74 20.20 -0.44 60.63 18.65 2 0 11.08-999 ?-999 ?-999 ? O4 SO4 D2002 mGLN~D 142 -1.99 58.83 20.51 -2.59 59.44 20.00 -1.38 56.40 20.41 -1.43 55.26 20.89 -2.36 57.47 20.90 -3.83 57.15 20.47 2 0 8.71-999 ?-999 ?-999 ? O4 SO4 D2002 mGLU~D 143 -0.52 56.74 19.45 -0.66 57.66 19.09 1.72 55.80 19.94 2.61 54.95 19.81 0.51 55.82 18.98 0.99 56.21 17.57 2 0 5.95-999 ?-999 ?-999 ? O4 SO4 D2002 mSER~D 144 1.75 56.74 20.88 0.95 57.35 20.88 2.70 55.85 22.95 1.67 55.17 23.12 2.84 56.87 21.82 2.89 58.30 22.40 2 0 8.41-999 ?-999 ?-999 ? O4 SO4 D2002 mGLY~D 145 3.76 55.74 23.75 4.55 56.29 23.48 4.49 55.54 26.05 4.49 56.75 26.18 3.73 54.88 24.92-999.99-999.99-999.99 1 0 9.47-999 ?-999 ?-999 ? O4 SO4 D2002 mLEU^D 146 5.14 54.71 26.85 5.07 53.75 26.58 7.31 55.58 27.67 8.03 54.87 26.97 5.89 55.18 28.02 5.96 54.07 29.06 3 0 12.58-999 ?-999 ?-999 ? O3 SO4 D2002 mLEU^D 147 7.69 56.74 28.18 6.95 57.22 28.65 9.56 57.35 29.53 9.11 58.21 30.28 9.05 57.25 28.09 9.06 58.61 27.39 3 0 11.39-999 ?-999 ?-999 ? O ACY A2018 mVAL^D 148 10.44 56.44 29.93 10.71 55.76 29.24 12.41 56.84 31.44 13.22 56.47 30.61 10.94 56.46 31.29 10.49 55.21 32.19 3 0 13.29-999 ?-999 ?-999 ? O ACY A2018 mSER~D 149 12.72 57.59 32.50 11.94 57.78 33.09 14.57 58.88 31.56 13.76 59.42 30.81 14.08 58.08 32.76 15.04 56.91 33.06 2 0 13.77-999 ?-999 ?-999 ? O ACY A2018 mTYR~D 150 15.88 58.91 31.36 16.41 58.32 31.96 16.43 59.15 28.97 17.46 59.04 28.30 16.47 59.75 30.35 17.87 60.18 30.78 3 0 11.33-999 ?-999 ?-999 ? O ACY A2018 mGLY~D 151 15.23 58.80 28.52 14.51 58.85 29.20 14.64 56.91 26.90 14.66 56.48 25.77 15.02 58.37 27.14-999.99-999.99-999.99 1 0 8.07-999 ?-999 ?-999 ? O ACY A2018 mVAL^D 152 14.29 56.15 27.93 14.31 56.60 28.82 12.50 54.69 27.13 11.50 54.88 27.84 13.92 54.74 27.72 14.03 53.86 29.01 3 0 9.50-999 ?-999 ?-999 ? O ACY A2018 mASN^D 153 12.44 54.50 25.80 13.33 54.44 25.35 10.66 52.94 25.13 11.09 52.10 24.33 11.18 54.38 25.09 11.36 54.87 23.66 2 0 8.59-999 ?-999 ?-999 ? O ACY A2018 mLEU~D 154 9.75 52.66 26.07 9.52 53.45 26.64 8.24 50.95 25.04 8.14 49.78 24.65 9.17 51.32 26.22 8.45 51.17 27.59 3 0 8.81-999 ?-999 ?-999 ? O4 SO4 D2009 mARG~D 155 7.57 51.96 24.47 7.76 52.84 24.89 7.34 51.17 22.11 6.80 50.25 21.49 6.65 51.76 23.34 5.98 53.09 22.96 2 0 -7.82-999 ?-999 ?-999 ? O3 SO4 D2002s mTHR~D 156 8.51 51.69 21.75 8.86 52.39 22.37 10.21 50.09 20.83 10.88 49.61 19.93 9.20 51.22 20.55 9.91 52.37 19.75 2 0 8.33-999 ?-999 ?-999 ? O3 SO4 D2002 mLEU~D 157 10.29 49.66 22.09 9.60 50.04 22.70 11.13 47.35 21.78 10.16 46.64 22.04 11.32 48.70 22.49 11.31 48.54 24.01 3 0 8.52-999 ?-999 ?-999 ? O4 SO4 D2009 mTHR~D 158 12.06 47.01 20.89 12.86 47.62 20.87 12.11 44.52 20.80 12.78 44.51 21.83 11.90 45.83 20.04 12.86 45.81 18.80 2 0 8.12-999 ?-999 ?-999 ? O1 SO4 D2009 mPRO~D 159 11.56 43.41 20.26 10.98 43.56 19.46 13.30 41.80 20.96 13.71 41.20 21.94 11.81 42.08 20.83 11.18 41.13 19.81 3 0 5.99-999 ?-999 ?-999 ? O1 SO4 D2009 mGLY~D 160 14.09 42.23 19.96 13.60 42.72 19.24 16.26 42.76 21.02 17.21 42.22 21.62 15.52 42.01 19.92-999.99-999.99-999.99 1 0 9.04-999 ?-999 ?-999 ? O1 SO4 D2009 mTHR~D 161 15.84 43.99 21.27 15.12 44.32 20.66 16.08 44.12 23.70 16.95 44.00 24.57 16.39 44.79 22.36 15.80 46.23 22.37 2 0 9.11-999 ?-999 ?-999 ? O1 SO4 D2009 mTRP~D 162 14.83 43.69 23.86 14.25 43.79 23.05 15.19 41.87 25.51 15.63 41.75 26.66 14.38 43.11 25.12 12.89 42.80 25.04 3 0 -5.92-999 ?-999 ?-999 ? O1 SO4 D2009s mGLN~D 163 15.38 40.96 24.55 14.97 41.21 23.67 17.62 39.98 25.04 18.26 39.20 25.73 16.13 39.73 24.78 15.97 38.73 23.61 2 0 7.53-999 ?-999 ?-999 ? O1 SO4 D2009 mALA~D 164 18.15 41.07 24.48 17.49 41.60 23.94 19.83 42.15 26.01 20.92 42.03 26.60 19.57 41.45 24.66 20.04 42.33 23.50 2 0 10.81-999 ?-999 ?-999 ? O1 SO4 D2009 mMETD 165 18.83 42.86 26.50 18.03 42.90 25.90 19.33 42.62 28.93 18.74 41.55 29.13 18.90 43.53 27.79 17.57 44.18 28.14 2 0 10.49-999 ?-999 ?-999 ? O4 SO4 D2009 mTHR~D 166 20.37 43.02 29.65 20.84 43.83 29.29 20.24 43.13 32.02 20.77 44.21 32.31 20.75 42.31 30.86 22.27 42.04 30.96 2 0 12.70-999 ?-999 ?-999 ? O4 SO4 D2009 mLEU~D 167 19.20 42.61 32.66 19.02 41.66 32.40 18.02 42.36 34.78 17.68 41.17 34.53 18.38 43.32 33.63 17.12 43.83 32.91 3 0 10.93-999 ?-999 ?-999 ? O2 GOL D2022 mPRO~D 168 18.13 42.85 36.04 18.55 43.75 36.09 16.22 41.81 37.07 15.49 42.62 36.51 17.69 42.12 37.22 17.89 43.13 38.36 3 0 8.21-999 ?-999 ?-999 ? O2 GOL D2022 mGLU~D 169 15.80 40.66 37.59 16.50 40.19 38.13 13.33 41.06 37.94 12.27 41.17 37.32 14.45 40.14 37.40 14.35 38.75 38.03 2 0 9.64-999 ?-999 ?-999 ? O2 GOL D2022 mASP~D 170 13.55 41.73 39.07 14.45 41.56 39.48 12.28 43.83 38.71 11.14 44.24 38.55 12.53 42.64 39.63 12.88 43.13 41.04 2 0 7.39-999 ?-999 ?-999 ? O2 GOL D2022 mILE~D 171 13.34 44.37 38.11 14.22 43.99 38.39 12.47 44.93 35.88 11.54 45.56 35.39 13.17 45.44 37.14 14.49 46.19 36.81 3 0 7.78-999 ?-999 ?-999 ? O2 GOL D2022 mLYS~D 172 12.90 43.77 35.38 13.68 43.39 35.89 10.78 42.88 34.42 9.98 43.19 33.53 12.29 43.12 34.22 13.03 41.79 33.90 2 0 7.52-999 ?-999 ?-999 ? O4 SO4 D2009 mALA~D 173 10.39 42.33 35.57 11.14 42.07 36.18 8.15 43.44 35.97 6.99 43.48 35.61 8.97 42.13 35.89 8.81 41.33 37.17 2 0 8.14-999 ?-999 ?-999 ? O4 SO4 D2009 mLEU~D 174 8.77 44.50 36.47 9.71 44.32 36.75 7.78 46.44 35.23 6.69 46.94 35.01 8.12 45.81 36.58 9.06 46.75 37.33 3 0 9.36-999 ?-999 ?-999 ? O4 SO4 D2009 mVAL~D 175 8.75 46.40 34.33 9.47 45.74 34.55 8.20 46.45 31.94 7.70 47.04 30.99 8.77 47.22 33.15 10.23 47.70 33.02 3 0 7.05-999 ?-999 ?-999 ? O4 SO4 D2009 mGLY~D 176 8.22 45.13 32.04 8.56 44.81 32.92 6.43 44.57 30.42 6.30 44.66 29.21 7.80 44.23 30.98-999.99-999.99-999.99 1 0 -3.62-999 ?-999 ?-999 ? O4 SO4 D2009s mPRO~D 177 5.41 44.76 31.30 5.63 44.63 32.26 3.96 46.44 30.07 2.95 46.67 29.41 4.08 45.11 30.83 3.27 45.17 32.13 3 0 5.86-999 ?-999 ?-999 ? O4 SO4 D2009 mGLY~D 178 4.96 47.30 30.16 5.72 47.00 30.73 5.51 48.52 28.06 5.39 49.47 27.30 4.91 48.59 29.46-999.99-999.99-999.99 1 0 7.09-999 ?-999 ?-999 ? O4 SO4 D2009 mVAL~D 179 6.14 47.39 27.73 6.08 46.67 28.42 5.83 47.19 25.33 4.99 46.29 25.30 6.85 47.26 26.46 7.84 46.04 26.43 3 0 -4.95-999 ?-999 ?-999 ? O2 SO4 D2009s mGLY~D 180 5.89 48.16 24.42 6.63 48.81 24.58 3.59 48.83 23.64 2.72 48.88 22.78 4.96 48.25 23.31-999.99-999.99-999.99 1 0 5.86-999 ?-999 ?-999 ? O3 SO4 D2002 mLEU~D 181 3.40 49.26 24.88 4.22 49.31 25.44 1.67 51.01 24.87 2.38 51.99 25.13 2.06 49.61 25.33 1.94 49.50 26.84 3 0 7.08-999 ?-999 ?-999 ? O3 SO4 D2002 mARG~D 182 0.53 51.06 24.17 0.07 50.18 24.09 -0.71 53.11 24.64 -1.32 52.56 25.54 0.01 52.28 23.60 -0.97 51.97 22.45 2 0 -6.63-999 ?-999 ?-999 ? O4 SO4 D2002s mLEU~D 183 -0.67 54.43 24.48 -0.07 54.73 23.74 -2.91 54.97 25.43 -3.50 55.08 26.52 -1.43 55.35 25.32 -1.29 56.80 24.82 3 0 9.74-999 ?-999 ?-999 ? O4 SO4 D2002 mASP~D 184 -3.51 54.51 24.33 -2.91 54.39 23.54 -5.26 52.81 24.78 -6.43 52.43 24.71 -4.92 54.23 24.31 -5.56 54.49 22.93 2 0 9.75-999 ?-999 ?-999 ? O2 SO4 D2002 mALA~D 185 -4.28 52.02 25.24 -3.37 52.44 25.28 -5.48 50.63 26.89 -5.37 51.53 27.71 -4.59 50.64 25.63 -3.32 49.83 25.85 2 0 8.93-999 ?-999 ?-999 ? O2 SO4 D2002 mPRO~D 186 -6.36 49.63 27.04 -6.37 48.95 26.30 -6.46 49.52 29.57 -6.89 50.13 30.56 -7.24 49.58 28.23 -8.02 48.27 28.02 3 0 12.25-999 ?-999 ?-999 ? O2 SO4 D2002 mASN~D 187 -5.34 48.81 29.60 -5.10 48.37 28.74 -3.40 49.70 30.91 -2.54 49.53 31.76 -4.55 48.71 30.82 -3.96 47.30 30.97 2 0 13.38-999 ?-999 ?-999 ? O2 SO4 D2002 mPHE~D 188 -3.37 50.71 30.03 -4.16 50.76 29.42 -2.07 52.33 31.37 -0.98 52.38 31.93 -2.24 51.66 30.01 -2.38 52.76 28.94 3 0 12.56-999 ?-999 ?-999 ? O2 SO4 D2002 mSER~D 189 -3.18 52.85 31.89 -4.01 52.61 31.39 -2.76 52.89 34.28 -2.06 53.42 35.15 -3.20 53.69 33.06 -4.62 54.22 33.21 2 0 16.20-999 ?-999 ?-999 ? O2 SO4 D2002 mASP~D 190 -3.17 51.62 34.34 -3.80 51.37 33.60 -1.25 50.40 35.32 -0.59 50.42 36.36 -2.75 50.66 35.36 -3.47 49.32 35.16 2 0 15.66-999 ?-999 ?-999 ? O2 SO4 D2009 mVAL~D 191 -0.71 50.13 34.13 -1.36 50.12 33.37 1.58 51.10 34.26 2.60 51.01 34.96 0.73 49.86 33.97 1.07 49.26 32.58 3 0 12.23-999 ?-999 ?-999 ? O4 SO4 D2009 mPHE~D 192 1.15 52.24 33.71 0.36 52.11 33.11 1.91 53.79 35.45 3.00 54.11 35.93 1.76 53.57 33.95 0.82 54.61 33.33 3 0 14.19-999 ?-999 ?-999 ? O4 SO4 D2009 mASN~D 193 0.82 53.62 36.19 0.01 53.38 35.65 1.77 52.84 38.39 2.53 53.27 39.24 0.80 53.77 37.66 -0.64 53.58 38.18 2 0 16.71-999 ?-999 ?-999 ? O4 SO4 D2009 mTHR~D 194 1.73 51.56 38.03 1.03 51.38 37.33 4.07 50.86 38.34 4.86 50.89 39.27 2.59 50.52 38.58 2.22 49.09 38.00 2 0 14.58-999 ?-999 ?-999 ? O4 SO4 D2009 mILE~D 195 4.43 51.13 37.08 3.68 51.09 36.42 6.29 52.72 37.47 7.38 52.75 38.05 5.82 51.46 36.74 6.03 51.58 35.22 3 0 12.83-999 ?-999 ?-999 ? O4 SO4 D2009 mLYS~D 196 5.47 53.77 37.43 4.65 53.63 36.88 6.05 54.84 39.64 7.03 55.35 40.15 5.79 55.00 38.13 4.67 56.02 37.94 2 0 14.84-999 ?-999 ?-999 ? O2 GOL D2022 mSER~D 197 5.15 54.16 40.35 4.38 53.81 39.82 6.46 53.01 42.10 6.97 53.03 43.20 5.31 53.94 41.79 4.05 53.33 42.39 2 0 13.67-999 ?-999 ?-999 ? O2 GOL D2022 mGLY~D 198 6.84 52.16 41.16 6.44 52.32 40.26 9.25 51.42 41.22 10.13 50.68 41.66 7.79 51.10 41.48-999.99-999.99-999.99 1 0 10.25-999 ?-999 ?-999 ? O2 GOL D2022 mLEU~D 199 9.51 52.50 40.50 8.71 53.01 40.20 11.56 53.63 41.31 10.90 54.36 42.09 10.88 52.88 40.18 10.95 53.71 38.90 3 0 9.20-999 ?-999 ?-999 ? O2 GOL D2022 mARG~D 200 12.86 53.40 41.42 13.19 52.71 40.78 14.88 54.71 41.63 15.09 54.39 40.47 13.72 54.09 42.38 14.22 53.12 43.44 2 0 -7.35-999 ?-999 ?-999 ? O3 GOL D2022s mTYR~D 201 15.63 55.60 42.29 15.36 55.74 43.24 17.73 55.29 41.08 18.12 55.41 39.92 16.73 56.30 41.67 17.40 57.14 42.74 3 0 7.74-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 202 18.14 54.31 41.88 17.71 54.30 42.79 18.60 52.38 40.40 19.34 51.93 39.53 19.13 53.34 41.45 19.70 52.48 42.62 2 0 -4.85-999 ?-999 ?-999 ? O3 GOL D2022s mTHR~D 203 17.32 52.03 40.51 16.81 52.46 41.26 16.41 51.68 38.23 16.54 51.01 37.20 16.76 51.06 39.58 15.56 50.29 40.16 2 0 -5.45-999 ?-999 ?-999 ? O3 GOL D2022s mALA~D 204 16.01 52.95 38.24 15.89 53.34 39.15 17.11 53.84 36.25 17.15 53.67 35.02 15.79 53.71 37.01 15.21 55.08 37.31 2 0 9.02-999 ?-999 ?-999 ? O3 GOL D2022 mVAL~D 205 18.18 54.13 36.99 18.02 54.25 37.96 19.92 52.88 35.79 20.43 52.80 34.68 19.49 54.24 36.36 20.54 54.87 37.31 3 0 9.27-999 ?-999 ?-999 ? O3 GOL D2022 mTHR~D 206 19.68 51.81 36.54 19.30 52.01 37.44 19.20 50.18 34.73 19.77 49.60 33.78 19.95 50.46 36.06 19.61 49.41 37.15 2 0 8.29-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 207 17.94 50.60 34.65 17.60 51.06 35.48 17.66 51.17 32.27 17.78 50.64 31.16 17.13 50.39 33.47 15.67 50.77 33.75 3 0 10.94-999 ?-999 ?-999 ? O2 GOL D2022 mLEU~D 208 17.99 52.43 32.53 17.83 52.69 33.49 19.76 52.77 30.82 19.86 52.85 29.60 18.52 53.34 31.55 18.86 54.66 32.25 3 0 13.30-999 ?-999 ?-999 ? O3 GOL D2022 mLEU~D 209 20.69 52.20 31.58 20.46 52.19 32.55 21.73 50.33 30.29 22.36 50.07 29.26 21.94 51.66 31.02 23.00 51.49 32.13 3 0 13.71-999 ?-999 ?-999 ? O3 GOL D2022 mALA~D 210 20.85 49.51 30.84 20.49 49.82 31.72 19.87 48.51 28.82 20.29 47.85 27.83 20.45 48.25 30.21 19.44 47.50 31.09 2 0 13.46-999 ?-999 ?-999 ? O4 SO4 D2009 mTYR~D 211 18.95 49.48 28.76 18.74 49.88 29.65 19.32 50.43 26.48 19.38 49.91 25.36 18.32 49.92 27.51 17.29 51.01 27.79 3 0 12.01-999 ?-999 ?-999 ? O ACY A2018 mPHE~D 212 20.11 51.44 26.84 20.02 51.74 27.79 22.22 51.10 25.53 22.89 51.27 24.49 21.04 52.02 25.88 21.50 53.41 26.31 3 0 10.44-999 ?-999 ?-999 ? O ACY A2018 mALA~D 213 22.45 50.12 26.39 21.88 50.13 27.22 22.94 48.06 25.14 23.73 47.43 24.41 23.46 49.11 26.10 23.98 48.48 27.37 2 0 13.67-999 ?-999 ?-999 ? O ACY A2018 mALA~D 214 21.61 47.91 25.08 21.10 48.56 25.63 20.32 47.27 22.93 20.12 46.42 22.05 20.99 46.85 24.26 20.05 46.01 25.10 2 0 13.43-999 ?-999 ?-999 ? O ACY A2018 mILE~D 215 20.02 48.56 22.77 20.32 49.17 23.51 20.13 48.76 20.32 21.37 48.83 20.33 19.32 49.02 21.58 18.90 50.50 21.63 3 0 10.07-999 ?-999 ?-999 ? O ACY A2018 mGLY~D 216 19.39 48.47 19.26 18.40 48.55 19.40 19.98 46.58 17.91 20.20 46.05 16.82 19.98 48.09 18.00-999.99-999.99-999.99 1 0 10.94-999 ?-999 ?-999 ? O ACY A2018 mGLU~E 3 28.69 48.80 57.77 28.74 48.01 57.16 27.58 49.75 59.80 27.95 49.57 60.97 28.61 49.98 58.67 28.27 51.25 57.87 2 0 17.11-999 ?-999 ?-999 ? C1 GOL D2022 mILE~E 4 26.30 49.75 59.43 26.17 49.75 58.44 23.98 48.96 59.87 23.86 48.71 58.67 25.19 49.75 60.39 24.75 51.20 60.77 3 0 16.60-999 ?-999 ?-999 ? O1 GOL D2022 mASN~E 5 23.11 48.56 60.79 23.44 48.70 61.73 20.82 48.38 61.55 21.23 48.82 62.62 21.81 47.98 60.47 21.90 46.46 60.35 2 0 14.96-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 6 19.53 48.22 61.27 19.36 47.79 60.38 18.45 47.82 63.51 18.00 48.30 64.56 18.49 48.65 62.21 17.08 48.69 61.51 3 0 15.99-999 ?-999 ?-999 ? O1 GOL D2022 mTYR~E 7 18.91 46.58 63.46 19.25 46.28 62.56 19.94 46.27 65.68 19.59 46.64 66.79 18.90 45.74 64.67 19.15 44.26 64.37 3 0 18.33-999 ?-999 ?-999 ? O1 GOL D2022 mGLN~E 8 21.21 46.31 65.28 21.34 46.02 64.33 22.42 48.26 66.28 23.01 48.74 67.25 22.30 46.74 66.14 23.62 46.13 65.65 2 0 20.44-999 ?-999 ?-999 ? O1 GOL D2022 mASN~E 9 21.88 49.00 65.32 21.40 48.47 64.62 20.60 51.09 64.99 20.42 51.72 63.95 21.98 50.45 65.29 23.02 50.90 64.24 2 0 19.94-999 ?-999 ?-999 ? O1 GOL D2022 mPRO~E 10 19.61 50.88 65.88 19.86 50.35 66.69 18.23 52.96 65.53 17.57 53.50 64.67 18.27 51.43 65.62 17.45 50.96 66.83 3 0 19.84-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 11 18.93 53.65 66.43 19.42 53.09 67.09 19.53 55.71 65.15 18.97 56.67 64.63 18.97 55.10 66.41-999.99-999.99-999.99 1 0 21.85-999 ?-999 ?-999 ? O1 GOL D2022 mGLN~E 12 20.65 55.18 64.67 21.00 54.40 65.19 20.45 55.38 62.28 20.29 56.21 61.42 21.29 55.71 63.47 22.67 55.10 63.26 2 0 19.88-999 ?-999 ?-999 ? O1 GOL D2022 mSER~E 13 19.93 54.15 62.21 20.15 53.56 62.99 17.82 54.51 60.95 17.48 54.98 59.87 19.12 53.72 61.06 18.81 52.23 61.14 2 0 16.47-999 ?-999 ?-999 ? O1 GOL D2022 mLEU~E 14 17.12 54.66 62.07 17.47 54.16 62.86 16.26 56.98 61.93 15.52 57.71 61.28 15.93 55.49 62.08 15.07 55.22 63.32 3 0 18.06-999 ?-999 ?-999 ? O1 GOL D2022 mALA~E 15 17.40 57.44 62.46 17.95 56.76 62.95 17.99 59.17 60.83 17.57 60.22 60.33 17.74 58.85 62.30 18.93 59.26 63.18 2 0 20.14-999 ?-999 ?-999 ? O1 GOL D2022 mASN~E 16 18.66 58.26 60.14 18.96 57.48 60.70 17.68 58.51 57.82 17.63 59.33 56.91 18.94 58.40 58.70 19.82 57.23 58.22 2 0 16.95-999 ?-999 ?-999 ? C3 GOL D2022 mILE~E 17 16.68 57.67 58.10 16.91 57.00 58.81 14.67 59.10 57.70 14.19 59.75 56.77 15.37 57.75 57.44 14.40 56.58 57.87 3 0 15.75-999 ?-999 ?-999 ? C3 GOL D2022 mTYR~E 18 14.63 59.53 58.96 15.05 58.91 59.62 14.79 62.04 58.86 14.22 63.10 58.65 13.99 60.81 59.30 13.59 60.87 60.79 3 0 19.31-999 ?-999 ?-999 ? C3 GOL D2022 mLYS~E 19 16.11 61.89 58.72 16.45 61.00 59.01 16.67 63.09 56.70 16.85 64.15 56.10 16.97 62.96 58.18 18.45 62.61 58.38 2 0 19.59-999 ?-999 ?-999 ? C3 GOL D2022 mGLY~E 20 16.21 61.98 56.12 16.22 61.18 56.72 14.40 62.64 54.61 14.26 63.50 53.74 15.73 61.94 54.75-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? O3 GOL D2022 mPHE~E 21 13.43 62.26 55.44 13.67 61.53 56.07 12.23 64.41 55.68 11.50 65.19 55.10 12.11 62.90 55.40 11.12 62.28 56.41 3 0 18.72-999 ?-999 ?-999 ? C3 GOL D2022 mALA~E 22 13.14 64.82 56.57 13.70 64.09 56.95 13.84 67.11 55.80 13.48 68.30 55.69 13.27 66.23 56.93 14.08 66.39 58.22 2 0 19.16-999 ?-999 ?-999 ? O3 SO4 C2004 mARG~E 23 14.70 66.53 54.97 14.88 65.56 55.17 14.44 67.43 52.65 14.58 68.41 51.92 15.34 67.26 53.88 16.69 66.65 53.51 2 0 16.46-999 ?-999 ?-999 ? O3 SO4 C2004 mGLN~E 24 13.52 66.48 52.41 13.61 65.68 53.00 11.42 67.62 51.82 10.85 68.34 51.00 12.49 66.65 51.37 11.74 65.37 51.00 2 0 16.45-999 ?-999 ?-999 ? O1 SO4 C2001 mCSS~E 25 11.13 67.61 53.12 11.62 66.91 53.64 10.70 69.97 53.63 10.00 70.87 53.18 10.18 68.55 53.73 9.94 68.20 55.21 2 0 15.63-999 ?-999 ?-999 ? O1 SO4 C2001 mASN~E 26 11.94 70.16 54.06 12.43 69.32 54.27 14.01 71.34 54.31 14.51 70.88 55.33 12.51 71.49 54.19 11.94 72.18 55.44 2 0 14.86-999 ?-999 ?-999 ? O3 SO4 C2004 mPRO~E 27 14.75 71.72 53.24 14.25 72.10 52.47 16.87 72.65 54.10 18.08 72.59 54.35 16.20 71.54 53.28 16.60 71.59 51.80 3 0 12.29-999 ?-999 ?-999 ? O3 SO4 C2004 mGLY~E 28 16.08 73.64 54.51 15.15 73.62 54.14 16.44 74.20 56.88 16.99 74.84 57.77 16.53 74.66 55.44-999.99-999.99-999.99 1 0 10.57-999 ?-999 ?-999 ? O3 SO4 C2004 mPHE~E 29 15.75 73.08 57.10 15.39 72.66 56.27 16.82 71.99 59.08 17.47 71.07 58.57 15.53 72.53 58.44 14.44 71.45 58.45 3 0 14.08-999 ?-999 ?-999 ? O3 SO4 C2004 mVAL~E 30 17.17 72.59 60.21 16.57 73.34 60.49 18.03 70.85 61.71 17.44 70.89 62.81 18.35 72.16 60.94 18.85 73.30 61.86 3 0 14.79-999 ?-999 ?-999 ? O3 SO4 C2004 mPHE~E 31 18.41 69.72 61.11 18.86 69.87 60.22 19.09 68.11 62.92 20.32 68.19 62.85 18.20 68.38 61.68 18.41 67.30 60.62 3 0 17.92-999 ?-999 ?-999 ? O3 SO4 C2004 mPRO~E 32 18.45 67.75 64.07 17.46 67.72 63.98 19.69 66.00 65.33 19.17 65.16 66.05 19.18 67.45 65.32 18.12 67.65 66.40 3 0 20.83-999 ?-999 ?-999 ? O3 SO4 C2004 mGLU~E 33 20.70 65.72 64.50 21.09 66.51 64.04 21.59 63.65 65.60 21.11 62.55 65.90 21.16 64.34 64.31 22.27 64.27 63.27 2 0 22.17-999 ?-999 ?-999 ? O3 SO4 C2004 mALA~E 34 22.45 64.29 66.38 22.71 65.20 66.05 21.85 63.27 68.60 21.91 62.16 69.15 22.96 63.69 67.61 23.99 64.61 68.30 2 0 24.79-999 ?-999 ?-999 ? O3 SO4 C2004 mGLN~E 35 20.86 64.13 68.82 20.92 64.96 68.26 18.86 62.71 69.38 18.39 61.94 70.23 19.79 63.84 69.80 18.97 65.09 70.13 2 0 26.43-999 ?-999 ?-999 ? O3 SO4 C2004 mTHR~E 36 18.61 62.62 68.08 19.08 63.33 67.55 18.39 60.22 67.51 17.70 59.21 67.76 17.75 61.61 67.47 17.49 61.99 65.94 2 0 25.91-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 37 19.69 60.14 67.22 20.11 61.00 66.95 20.34 58.40 68.74 19.95 57.25 69.01 20.42 58.88 67.29 21.90 59.02 66.81 3 0 24.52-999 ?-999 ?-999 ? O1 GOL D2022 mGLU~E 38 20.73 59.29 69.66 21.02 60.16 69.28 19.34 58.55 71.67 19.25 57.55 72.39 20.72 58.98 71.10 21.27 60.16 71.89 2 0 27.91-999 ?-999 ?-999 ? O1 GOL D2022 mALA~E 39 18.29 59.31 71.36 18.50 60.11 70.80 16.45 57.59 71.34 15.98 56.80 72.13 16.93 58.97 71.83 15.92 60.07 71.43 2 0 28.28-999 ?-999 ?-999 ? O1 GOL D2022 mTRP~E 40 16.64 57.28 70.06 17.18 57.96 69.55 17.04 54.87 69.70 16.70 53.71 69.42 16.11 56.07 69.46 15.77 56.29 67.96 3 0 24.93-999 ?-999 ?-999 ? O1 GOL D2022 mASP~E 41 18.22 55.16 70.24 18.46 56.13 70.21 18.65 53.69 72.24 19.06 52.63 72.70 19.07 54.13 70.82 20.50 54.60 70.88 2 0 25.64-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 42 17.85 54.51 72.94 17.48 55.28 72.41 17.14 52.82 74.62 17.72 52.16 75.48 17.56 54.26 74.35 16.55 55.29 74.90 3 0 28.96-999 ?-999 ?-999 ? O1 GOL D2022 mPRO~E 43 16.11 52.32 73.91 15.73 52.90 73.19 16.75 49.92 74.14 16.81 49.04 74.98 15.65 50.99 74.24 14.54 50.74 73.19 3 0 28.16-999 ?-999 ?-999 ? O1 GOL D2022 mLEU~E 44 17.60 49.99 73.10 17.43 50.74 72.46 19.80 49.18 74.00 20.42 48.20 74.40 18.68 49.00 72.94 19.23 49.00 71.50 3 0 26.66-999 ?-999 ?-999 ? O1 GOL D2022 mARG~E 45 20.02 50.43 74.42 19.50 51.11 73.90 20.51 50.07 76.81 21.32 49.42 77.49 20.93 50.78 75.52 20.89 52.29 75.76 2 0 29.66-999 ?-999 ?-999 ? O1 GOL D2022 mLEU~E 46 19.23 50.21 77.13 18.70 50.75 76.48 18.55 48.12 78.22 18.56 47.43 79.25 18.64 49.62 78.32 17.24 50.16 78.56 3 0 32.06-999 ?-999 ?-999 ? O1 GOL D2022 mHIS~E 47 18.46 47.61 76.98 18.56 48.29 76.25 19.11 45.58 75.65 18.60 45.16 74.62 18.23 46.19 76.74 16.74 45.91 76.46 3 0 30.31-999 ?-999 ?-999 ? O1 GOL D2022 mPRO~E 48 20.44 45.51 75.88 20.75 45.86 76.77 21.06 43.47 74.49 21.37 43.08 73.36 21.32 44.95 74.85 22.73 45.14 75.43 3 0 28.78-999 ?-999 ?-999 ? O1 GOL D2022 mGLU~E 49 20.48 42.69 75.41 20.35 43.15 76.29 19.03 41.13 74.03 18.71 40.00 73.65 20.08 41.29 75.14 19.47 40.57 76.36 2 0 29.32-999 ?-999 ?-999 ? O1 GOL D2022 mPHE~E 50 18.45 42.24 73.55 18.63 43.07 74.08 18.42 41.60 71.18 17.85 40.93 70.32 17.61 42.20 72.34 17.08 43.57 71.94 3 0 26.23-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 51 19.73 41.84 71.20 20.01 42.50 71.89 21.72 40.40 71.10 22.80 40.90 71.41 20.69 41.21 70.28 21.42 42.22 69.35 3 0 24.70-999 ?-999 ?-999 ? O1 GOL D2022 mPRO~E 52 21.38 39.15 71.44 20.52 38.82 71.04 23.62 38.11 71.78 23.78 37.40 70.77 22.22 38.36 72.34 21.45 37.03 72.50 3 0 27.65-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 53 24.62 38.72 72.41 24.34 39.29 73.18 26.30 39.03 70.59 27.22 38.53 69.94 26.01 38.56 72.00-999.99-999.99-999.99 1 0 28.28-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 54 25.52 40.01 70.11 24.80 40.30 70.74 25.36 39.71 67.61 25.88 39.88 66.50 25.72 40.60 68.78-999.99-999.99-999.99 1 0 24.75-999 ?-999 ?-999 ? O1 GOL D2022 mASP~E 55 24.47 38.75 67.86 24.16 38.73 68.81 22.58 38.19 66.43 21.61 37.80 67.09 24.00 37.81 66.84 24.05 36.38 67.40 2 0 23.28-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 56 22.46 38.91 65.31 23.31 39.01 64.80 20.18 38.46 64.40 18.99 38.76 64.27 21.17 39.51 64.89 21.34 40.68 63.84 3 0 20.17-999 ?-999 ?-999 ? O1 GOL D2022 mSER~E 57 20.67 37.24 64.14 21.66 37.17 64.22 19.19 35.46 65.00 18.25 34.67 64.89 19.81 36.12 63.77 20.56 35.09 62.91 2 0 20.38-999 ?-999 ?-999 ? O1 GOL D2022 mLYS~E 58 19.71 35.81 66.18 20.55 36.35 66.10 18.35 36.61 68.09 18.04 36.58 69.28 19.10 35.43 67.46 20.14 34.89 68.43 2 0 23.82-999 ?-999 ?-999 ? O1 GOL D2022 mALA~E 59 18.07 37.64 67.29 18.38 37.52 66.35 16.03 38.50 68.45 15.31 37.60 68.01 17.36 38.83 67.77 17.13 39.82 66.63 2 0 22.63-999 ?-999 ?-999 ? O1 GOL D2022 mASP~E 60 15.73 39.22 69.52 16.47 39.83 69.81 13.31 39.39 69.22 13.30 40.42 68.55 14.46 39.15 70.21 14.46 40.22 71.31 2 0 24.95-999 ?-999 ?-999 ? O1 GOL D2022 mGLN~E 61 12.42 38.42 69.04 12.49 37.65 69.68 10.50 39.75 68.06 10.17 40.37 67.06 11.42 38.53 67.96 10.59 37.24 67.80 2 0 23.52-999 ?-999 ?-999 ? O1 GOL D2022 mGLN~E 62 10.07 40.10 69.28 10.37 39.49 70.02 10.00 42.57 69.12 9.48 43.42 68.40 9.23 41.29 69.46 8.57 41.36 70.86 2 0 24.74-999 ?-999 ?-999 ? O1 GOL D2022 mTYR~E 63 11.23 42.70 69.63 11.48 41.99 70.29 12.18 43.96 67.69 12.00 45.06 67.15 12.10 43.82 69.24 13.49 43.65 69.86 3 0 23.39-999 ?-999 ?-999 ? O1 GOL D2022 mSER~E 64 12.44 42.84 67.01 12.66 42.06 67.60 11.06 43.21 64.94 11.03 43.92 63.95 12.39 42.77 65.54 12.69 41.35 65.05 2 0 19.91-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~E 65 9.96 42.74 65.52 10.14 42.05 66.23 8.43 44.71 65.31 7.89 45.36 64.44 8.61 43.19 65.14 7.55 42.42 65.93 2 0 20.64-999 ?-999 ?-999 ? O1 GOL D2022 mLEU~E 66 8.91 45.26 66.42 9.30 44.63 67.09 9.61 47.43 65.49 9.18 48.48 65.00 8.83 46.72 66.60 9.39 47.11 67.96 3 0 21.64-999 ?-999 ?-999 ? O1 GOL D2022 mLEU~E 67 10.74 46.83 65.09 10.99 46.00 65.59 10.84 47.26 62.63 10.87 48.20 61.85 11.53 47.38 64.00 12.96 46.83 63.97 3 0 18.32-999 ?-999 ?-999 ? O1 GOL D2022 mALA~E 68 10.24 46.10 62.34 10.35 45.39 63.03 8.30 46.91 61.04 8.00 47.44 59.97 9.48 45.93 61.10 9.01 44.50 60.93 2 0 16.35-999 ?-999 ?-999 ? O1 GOL D2022 mGLN~E 69 7.65 47.17 62.17 7.96 46.63 62.96 7.04 49.53 61.81 6.30 50.23 61.14 6.57 48.16 62.23 6.02 48.32 63.66 2 0 18.85-999 ?-999 ?-999 ? O1 GOL D2022 mGLU~E 70 8.22 49.94 62.27 8.68 49.26 62.84 9.09 51.41 60.48 8.81 52.46 59.87 8.77 51.27 61.97 10.05 51.54 62.78 2 0 18.09-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 71 9.68 50.36 59.91 9.93 49.64 60.55 8.63 50.41 57.71 8.56 51.18 56.77 9.94 50.30 58.48 10.68 48.99 58.07 3 0 14.34-999 ?-999 ?-999 ? O1 GOL D2022 mALA~E 72 7.61 49.63 58.10 7.85 49.02 58.85 5.65 51.07 57.60 5.02 51.57 56.66 6.27 49.68 57.48 5.35 48.61 58.10 2 0 15.55-999 ?-999 ?-999 ? O1 GOL D2022 mASN~E 73 5.82 51.70 58.76 6.28 51.17 59.47 6.06 54.04 58.01 5.43 54.96 57.48 5.35 53.06 58.94 5.49 53.53 60.39 2 0 18.16-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 74 7.36 53.84 57.81 7.75 53.10 58.36 7.64 54.50 55.44 7.63 55.46 54.66 8.15 54.64 56.87-999.99-999.99-999.99 1 0 15.79-999 ?-999 ?-999 ? O1 GOL D2022 mVAL~E 75 7.23 53.28 55.08 7.37 52.57 55.76 5.30 53.86 53.67 5.05 54.53 52.67 6.63 53.07 53.76 6.42 51.55 53.41 3 0 14.13-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~E 76 4.46 53.78 54.71 4.78 53.19 55.45 3.46 56.02 54.59 2.78 56.67 53.81 3.20 54.52 54.74 2.33 54.23 56.03 2 0 17.82-999 ?-999 ?-999 ? O1 GOL D2022 mILE~E 77 4.44 56.55 55.32 4.89 55.90 55.93 5.17 58.35 53.80 4.76 59.42 53.32 4.80 57.96 55.23 5.97 58.32 56.20 3 0 18.77-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 78 5.92 57.50 53.11 6.17 56.67 53.61 5.17 58.01 50.79 5.21 58.89 49.92 6.34 57.79 51.74-999.99-999.99-999.99 1 0 16.28-999 ?-999 ?-999 ? O1 GOL D2022 mPHE~E 79 4.12 57.21 50.97 4.24 56.52 51.69 2.12 58.56 50.57 1.49 59.19 49.73 2.90 57.32 50.17 2.01 56.09 50.34 3 0 16.88-999 ?-999 ?-999 ? O3 SO4 C2001 mARG~E 80 2.16 58.92 51.86 2.76 58.36 52.43 2.00 61.38 51.99 1.28 62.36 51.83 1.38 60.04 52.36 1.13 59.92 53.86 2 0 15.80-999 ?-999 ?-999 ? O3 SO4 C2001 mMETE 81 3.31 61.39 51.81 3.75 60.55 52.12 3.56 62.98 49.86 3.85 64.10 49.45 4.05 62.52 51.24 5.54 62.17 51.14 2 0 13.89-999 ?-999 ?-999 ? O1 SO4 C2001 mVAL~E 82 2.84 62.13 49.13 2.70 61.22 49.54 1.11 63.46 47.97 1.07 64.53 47.35 2.33 62.53 47.83 2.07 61.33 46.85 3 0 11.33-999 ?-999 ?-999 ? O3 SO4 C2001 mASN~E 83 0.15 63.09 48.82 0.35 62.24 49.31 -1.05 64.84 50.16 -1.49 65.99 50.06 -1.09 63.88 48.98 -2.31 62.96 49.13 2 0 10.45-999 ?-999 ?-999 ? O4 SO4 C2001 mGLU~E 84 -0.53 64.35 51.28 -0.11 63.45 51.18 0.82 65.55 52.98 1.13 65.46 54.17 -0.56 65.08 52.54 -1.13 64.20 53.67 2 0 12.09-999 ?-999 ?-999 ? O4 SO4 C2001 mLYS~E 85 1.64 66.04 52.05 1.24 66.11 51.14 3.10 67.51 53.48 3.92 67.41 54.39 3.03 66.44 52.39 3.83 66.91 51.16 2 0 11.90-999 ?-999 ?-999 ? O1 SO4 C2001 mGLU~E 86 2.24 68.51 53.38 1.61 68.46 52.60 1.96 69.11 55.80 2.73 69.44 56.71 2.23 69.59 54.35 1.30 70.73 53.92 2 0 12.22-999 ?-999 ?-999 ? O1 SO4 C2001 mARG~E 87 0.91 68.31 56.00 0.39 68.09 55.18 1.58 66.83 57.92 1.90 66.87 59.11 0.56 67.83 57.35 -0.85 67.23 57.39 2 0 15.26-999 ?-999 ?-999 ? O4 SO4 C2001 mVAL~E 88 2.08 65.95 57.06 1.72 66.01 56.13 4.37 65.66 57.90 4.90 65.35 58.95 3.08 64.97 57.46 3.35 63.95 56.33 3 0 16.91-999 ?-999 ?-999 ? O1 SO4 C2001 mCSS~E 89 4.85 66.60 57.10 4.30 66.74 56.27 5.98 68.25 58.65 6.86 68.22 59.51 6.07 67.36 57.40 6.46 68.22 56.20 2 0 16.77-999 ?-999 ?-999 ? O1 SO4 C2001 mASN~E 90 4.90 69.01 58.74 4.15 68.76 58.12 3.98 69.92 60.92 4.08 70.70 61.87 4.84 70.12 59.67 4.46 71.42 58.91 2 0 17.80-999 ?-999 ?-999 ? O1 SO4 C2001 mVAL~E 91 3.16 68.87 60.93 3.11 68.40 60.04 3.02 67.16 62.72 2.94 66.91 63.94 2.41 68.44 62.12 0.91 68.18 61.81 3 0 19.97-999 ?-999 ?-999 ? O1 SO4 C2001 mGLU~E 92 3.64 66.36 61.87 3.79 66.77 60.97 5.54 64.85 62.42 5.99 64.59 63.53 4.05 65.00 62.21 3.67 64.07 61.08 2 0 21.32-999 ?-999 ?-999 ? O1 SO4 C2001 mILE~E 93 6.30 64.98 61.34 5.83 65.32 60.53 8.54 65.75 62.04 9.27 65.47 62.99 7.70 64.64 61.38 8.24 64.24 59.97 3 0 21.74-999 ?-999 ?-999 ? O1 SO4 C2001 mLEU~E 94 8.43 66.98 61.55 7.72 67.09 60.85 9.09 68.41 63.56 10.07 68.51 64.32 9.30 68.06 62.05 9.29 69.30 61.12 3 0 21.97-999 ?-999 ?-999 ? O1 SO4 C2001 mPRO~E 95 7.82 68.57 64.01 7.10 68.51 63.32 8.10 67.70 66.37 8.56 67.98 67.48 7.59 68.81 65.44 6.06 68.92 65.54 3 0 23.75-999 ?-999 ?-999 ? O3 SO4 H2010 mLEU~E 96 8.02 66.46 65.91 7.60 66.37 65.01 10.01 65.42 66.90 10.51 65.24 68.02 8.50 65.32 66.68 8.17 64.02 65.96 3 0 26.06-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 97 10.73 65.69 65.81 10.19 65.80 64.98 12.66 66.96 66.69 13.55 66.74 67.51 12.18 65.82 65.83 12.73 65.98 64.41 3 0 24.44-999 ?-999 ?-999 ? O3 SO4 C2004 mTHR~E 98 12.09 68.16 66.53 11.35 68.19 65.86 12.21 69.14 68.75 13.03 69.39 69.63 12.57 69.31 67.30 12.07 70.71 66.78 2 0 23.23-999 ?-999 ?-999 ? O3 SO4 C2004 mSER~E 99 11.01 68.66 69.01 10.49 68.38 68.20 11.24 67.47 71.20 11.50 67.64 72.39 10.53 68.57 70.39 9.03 68.35 70.43 2 0 23.08-999 ?-999 ?-999 ? O1 SO4 H2008 mMETE 100 11.51 66.33 70.55 11.19 66.31 69.60 13.65 65.61 71.49 14.16 65.23 72.54 12.20 65.23 71.18 12.16 63.99 70.28 2 0 24.85-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~E 101 14.30 66.31 70.57 13.79 66.43 69.72 15.73 67.86 71.98 16.68 67.83 72.79 15.65 66.86 70.81 16.21 67.50 69.52 2 0 26.13-999 ?-999 ?-999 ? O3 SO4 C2004 mGLN~E 102 14.75 68.76 72.08 14.08 68.72 71.34 14.48 68.99 74.51 15.15 69.29 75.50 14.70 69.72 73.19 13.65 70.84 72.95 2 0 23.68-999 ?-999 ?-999 ? O1 SO4 H2008 mASN~E 103 13.58 68.01 74.52 13.11 67.90 73.64 14.57 66.44 76.21 14.93 66.53 77.39 13.32 67.19 75.72 12.14 66.22 75.49 2 0 22.09-999 ?-999 ?-999 ? O1 SO4 H2008 mLEU~E 104 15.27 65.79 75.29 14.86 65.81 74.38 17.57 66.07 76.14 18.18 65.83 77.18 16.53 65.09 75.63 17.06 64.37 74.40 3 0 25.47-999 ?-999 ?-999 ? O1 SO4 H2008 mASP~E 105 17.74 67.19 75.44 17.21 67.23 74.60 18.31 68.72 77.33 19.21 68.85 78.15 18.64 68.25 75.90 18.69 69.43 74.93 2 0 25.86-999 ?-999 ?-999 ? O1 SO4 H2008 mARG~E 106 17.02 68.94 77.60 16.43 68.81 76.80 16.81 68.29 80.00 17.17 68.64 81.12 16.52 69.34 78.92 15.02 69.64 78.85 2 0 22.48-999 ?-999 ?-999 ? O1 SO4 H2008 mILE~E 107 16.63 67.02 79.65 16.25 66.91 78.73 18.46 65.89 80.86 18.85 65.91 82.03 16.94 65.91 80.53 16.41 64.58 79.96 3 0 23.60-999 ?-999 ?-999 ? O1 SO4 H2008 mLYS~E 108 19.28 65.94 79.83 18.81 65.98 78.95 21.29 67.14 80.75 22.28 67.00 81.45 20.73 65.95 79.96 21.38 65.89 78.57 2 0 27.03-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~E 109 20.66 68.31 80.64 19.88 68.31 80.02 20.82 69.36 82.92 21.56 69.90 83.74 21.13 69.48 81.41 20.58 70.79 80.83 2 0 25.89-999 ?-999 ?-999 ? O1 SO4 H2008 mARG~E 110 19.76 68.64 83.27 19.23 68.27 82.51 20.19 67.24 85.24 20.75 67.31 86.33 19.43 68.44 84.67 17.93 68.24 84.85 2 0 24.05-999 ?-999 ?-999 ? O1 SO4 H2008 mPHE~E 111 20.19 66.14 84.48 19.88 66.31 83.55 21.99 64.32 84.56 22.45 63.28 85.03 20.63 64.82 85.01 19.57 63.76 84.71 3 0 26.49-999 ?-999 ?-999 ? O1 SO4 H2008 mGLY~E 112 22.62 65.06 83.65 22.11 65.88 83.37 23.88 63.37 82.37 22.80 62.90 81.99 23.93 64.68 83.12-999.99-999.99-999.99 1 0 29.75-999 ?-999 ?-999 ? O1 SO4 H2008 mSER~E 113 25.04 62.77 82.16 25.83 63.29 82.47 24.33 60.34 82.24 24.05 59.29 81.64 25.12 61.44 81.51 26.58 61.00 81.33 2 0 32.44-999 ?-999 ?-999 ? O1 SO4 H2008 mGLY~E 114 23.99 60.58 83.50 24.25 61.48 83.84 21.80 59.43 84.06 21.12 58.74 84.81 23.29 59.59 84.31-999.99-999.99-999.99 1 0 31.40-999 ?-999 ?-999 ? O1 SO4 H2008 mTYR~E 115 21.27 60.02 82.99 21.93 60.38 82.33 19.08 58.77 82.59 17.90 58.63 82.93 19.82 60.11 82.83 19.47 61.17 81.77 3 0 28.44-999 ?-999 ?-999 ? O1 SO4 H2008 mLEU~E 116 19.76 57.77 82.03 20.72 57.96 81.83 18.52 55.85 83.00 17.58 55.06 82.94 19.07 56.51 81.74 19.98 55.54 80.97 3 0 30.26-999 ?-999 ?-999 ? O1 SO4 H2008 mASP~E 117 19.12 56.21 84.14 19.89 56.82 84.01 17.27 56.07 85.78 16.65 55.36 86.58 18.70 55.75 85.46 19.56 56.37 86.53 2 0 30.04-999 ?-999 ?-999 ? O1 SO4 H2008 mARG~E 118 16.74 57.12 85.17 17.39 57.62 84.59 14.38 56.50 84.66 13.21 56.42 85.04 15.34 57.49 85.32 15.12 58.92 84.80 2 0 26.43-999 ?-999 ?-999 ? O1 SO4 H2008 mPHE~E 119 14.89 55.73 83.68 15.86 55.89 83.51 14.19 53.32 83.45 13.50 52.43 82.92 14.08 54.76 82.95 14.43 54.77 81.46 3 0 27.80-999 ?-999 ?-999 ? O3 SO4 H2008 mLYS~E 120 15.02 53.10 84.47 15.32 53.94 84.92 14.47 51.10 85.81 13.74 51.77 86.53 15.46 51.76 84.89 16.78 51.85 85.66 2 0 30.71-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 121 14.48 49.76 85.83 15.06 49.34 85.13 12.21 49.21 86.69 11.48 49.24 87.72 13.71 49.01 86.82-999.99-999.99-999.99 1 0 31.68-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 122 11.73 49.38 85.46 12.42 49.54 84.75 9.95 47.90 84.81 10.80 47.17 84.27 10.29 49.33 85.21 9.88 50.33 84.11 2 0 29.57-999 ?-999 ?-999 ? O3 SO4 H2008 mPRO~E 123 8.73 47.45 85.12 8.18 48.08 85.67 8.05 46.04 83.13 7.92 44.92 82.60 8.26 46.14 84.66 6.95 45.95 85.43 3 0 31.46-999 ?-999 ?-999 ? O3 SO4 H2008 mASN~E 124 8.06 47.16 82.42 8.14 48.00 82.96 9.33 46.90 80.32 10.21 47.73 80.48 7.95 47.11 80.96 7.34 48.40 80.44 2 0 30.96-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL~E 125 9.49 45.79 79.61 8.70 45.18 79.67 10.81 46.29 77.50 11.90 46.71 77.11 10.70 45.48 78.82 10.76 43.96 78.53 3 0 32.93-999 ?-999 ?-999 ? O1 GOL D2022 mTYR~E 126 9.67 46.54 76.84 8.85 46.30 77.35 9.11 48.55 75.57 8.29 48.85 76.44 9.65 47.12 75.49 8.82 46.23 74.55 3 0 29.89-999 ?-999 ?-999 ? O1 GOL D2022 mPRO~E 127 9.65 49.46 74.73 10.30 49.10 74.06 7.80 51.15 74.54 7.24 52.11 75.06 9.28 50.88 74.80 10.18 51.55 73.74 3 0 29.64-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~E 128 7.17 50.27 73.77 7.75 49.53 73.44 4.87 49.63 74.43 3.67 49.54 74.22 5.77 50.38 73.44 5.53 49.80 72.04 2 0 29.39-999 ?-999 ?-999 ? O1 GOL D2022 mASP~E 129 5.45 49.07 75.50 6.42 49.24 75.60 3.62 49.18 77.10 3.91 50.34 77.35 4.64 48.28 76.42 5.49 47.52 77.43 2 0 29.94-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL^E 130 2.41 48.66 77.34 2.28 47.75 76.94 0.94 48.41 79.17 0.36 47.39 78.85 1.39 49.38 78.11 0.14 49.77 77.27 3 0 27.47-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY^E 131 1.22 48.72 80.43 1.79 49.53 80.56 0.00 48.74 82.57 -0.48 49.82 82.27 0.70 47.92 81.52-999.99-999.99-999.99 1 0 27.81-999 ?-999 ?-999 ? O3 SO4 H2008 mPHE^E 132 0.01 48.26 83.80 0.56 47.42 83.90 0.22 49.52 85.93 1.21 48.92 86.32 -0.72 48.89 84.92 -1.59 47.85 85.65 3 0 26.13-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 133 -0.10 50.74 86.36 -0.86 51.17 85.86 0.27 50.54 88.67 -0.66 49.73 88.65 0.59 51.37 87.45 0.10 52.80 87.65 2 0 23.88-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 134 1.01 50.81 89.73 1.48 51.69 89.72 1.07 50.76 92.10 1.41 51.95 92.08 1.12 49.90 90.82 2.44 49.07 90.49 2 0 25.72-999 ?-999 ?-999 ? O3 SO4 H2008 mASP~E 135 0.59 50.20 93.21 0.25 49.26 93.08 2.00 51.03 95.10 2.98 50.61 94.49 0.58 50.92 94.49 -0.44 50.33 95.49 2 0 25.45-999 ?-999 ?-999 ? O3 SO4 H2008 mALA~E 136 2.12 51.63 96.28 1.26 52.02 96.62 4.18 50.37 97.04 5.40 50.35 96.83 3.40 51.70 97.01 3.16 52.17 98.42 2 0 26.36-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 137 3.47 49.28 97.31 2.48 49.43 97.35 4.31 47.15 96.25 4.74 45.99 96.34 4.10 47.97 97.51 3.31 47.16 98.54 2 0 30.03-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 138 4.01 47.73 95.08 3.65 48.66 95.17 2.98 46.24 93.33 3.08 45.49 92.36 4.19 47.04 93.81-999.99-999.99-999.99 1 0 29.83-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 139 1.85 46.40 94.02 1.94 47.02 94.81 -0.31 46.56 92.74 -0.23 47.77 92.69 0.60 45.74 93.66-999.99-999.99-999.99 1 0 30.13-999 ?-999 ?-999 ? O3 SO4 H2008 mILE~E 140 -1.18 45.87 92.01 -1.08 44.88 92.10 -3.44 46.58 92.01 -3.68 45.65 92.73 -2.18 46.52 91.15 -2.40 45.70 89.86 3 0 28.51-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 141 -4.17 47.69 91.99 -3.76 48.42 91.46 -6.47 48.51 91.79 -6.13 48.90 90.67 -5.47 47.80 92.70 -5.31 48.58 94.01 2 0 27.40-999 ?-999 ?-999 ? O3 SO4 H2008 mGLN~E 142 -7.69 48.73 92.27 -7.85 48.32 93.17 -8.27 50.97 91.34 -8.87 51.68 90.57 -8.67 49.51 91.51 -10.08 49.41 92.11 2 0 25.75-999 ?-999 ?-999 ? O3 SO4 H2008 mGLU~E 143 -7.25 51.39 92.08 -6.91 50.70 92.71 -5.61 52.85 90.88 -5.22 53.95 90.51 -6.68 52.73 91.98 -6.09 53.15 93.33 2 0 22.49-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 144 -5.12 51.71 90.38 -5.46 50.89 90.83 -4.71 52.33 88.01 -5.92 52.47 87.85 -4.16 51.71 89.27 -3.66 50.29 88.99 2 0 23.01-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 145 -3.80 52.75 87.12 -2.86 52.68 87.44 -3.15 52.72 84.82 -2.63 51.62 84.97 -4.16 53.24 85.81-999.99-999.99-999.99 1 0 21.40-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU^E 146 -2.83 53.54 83.82 -3.30 54.42 83.84 -0.43 53.49 83.13 -0.14 54.59 83.62 -1.87 53.14 82.79 -2.26 53.73 81.43 3 0 22.07-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU^E 147 0.46 52.55 82.85 0.03 51.69 82.56 2.44 52.37 81.56 2.45 51.20 81.17 1.90 52.73 82.92 2.52 51.77 83.97 3 0 23.27-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL^E 148 2.94 53.35 80.82 2.99 54.24 81.26 4.86 53.20 79.26 5.49 54.07 79.86 3.36 53.04 79.46 2.42 53.71 78.36 3 0 24.30-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 149 5.46 52.31 78.47 4.87 51.58 78.11 7.68 52.32 79.50 7.24 51.66 80.46 6.88 52.46 78.19 7.14 53.82 77.48 2 0 26.60-999 ?-999 ?-999 ? O3 SO4 H2008 mTYR~E 150 8.84 52.97 79.54 8.99 53.52 78.72 9.48 53.90 81.78 10.34 54.68 82.20 9.79 52.90 80.65 11.19 53.13 80.11 3 0 26.99-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 151 8.24 53.89 82.24 7.59 53.39 81.66 6.92 55.70 83.30 6.67 56.46 84.23 7.88 54.56 83.49-999.99-999.99-999.99 1 0 24.06-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL^E 152 6.36 55.84 82.10 6.65 55.18 81.41 4.09 56.51 82.61 3.27 55.75 82.06 5.38 56.91 81.89 5.14 57.25 80.40 3 0 21.11-999 ?-999 ?-999 ? O3 SO4 H2008 mASN^E 153 3.98 56.96 83.86 4.78 57.48 84.17 1.72 57.75 84.38 1.78 58.90 84.83 2.79 56.72 84.69 3.16 56.72 86.19 2 0 19.62-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 154 0.72 57.34 83.60 0.77 56.37 83.34 -1.38 58.44 84.28 -1.94 59.54 84.40 -0.34 58.25 83.19 -1.01 57.81 81.87 3 0 17.40-999 ?-999 ?-999 ? O3 SO4 H2008 mARG~E 155 -1.62 57.40 85.06 -1.12 56.57 84.77 -2.20 58.56 87.22 -3.08 59.25 87.75 -2.52 57.45 86.23 -2.53 56.11 86.97 2 0 17.33-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 156 -0.92 58.72 87.46 -0.34 58.21 86.81 0.01 60.94 88.00 0.38 61.81 88.75 -0.40 59.54 88.53 0.76 58.72 89.17 2 0 15.81-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 157 -0.10 61.12 86.68 -0.52 60.34 86.22 -0.62 63.47 86.20 -1.79 63.35 85.87 0.35 62.33 85.99 0.48 62.04 84.47 3 0 13.40-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 158 -0.12 64.58 86.75 0.86 64.53 86.95 -1.42 66.45 85.72 -0.68 66.41 84.71 -0.96 65.75 87.02 -0.23 66.76 87.93 2 0 9.71-999 ?-999 ?-999 ? O3 SO4 H2008 mPRO~E 159 -2.65 67.03 85.71 -3.27 66.71 86.42 -1.89 69.06 84.45 -1.64 69.40 83.30 -3.02 68.05 84.72 -4.21 68.76 85.38 3 0 7.18-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 160 -1.24 69.53 85.51 -1.61 69.19 86.38 1.07 69.85 84.67 1.50 70.44 83.67 -0.10 70.44 85.43-999.99-999.99-999.99 1 0 6.59-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 161 1.58 68.70 85.12 1.13 68.33 85.93 2.38 67.72 82.98 3.24 67.89 82.11 2.70 68.05 84.44 3.18 66.79 85.16 2 0 10.40-999 ?-999 ?-999 ? O3 SO4 H2008 mTRP~E 162 1.14 67.27 82.74 0.59 67.13 83.57 0.73 68.26 80.51 1.21 68.22 79.38 0.66 67.01 81.39 -0.76 66.42 81.40 3 0 10.97-999 ?-999 ?-999 ? O3 SO4 H2008 mGLN~E 163 0.24 69.38 81.04 -0.12 69.28 81.97 1.71 71.12 80.05 1.99 71.69 79.00 0.26 70.64 80.31 -0.55 71.68 81.08 2 0 9.35-999 ?-999 ?-999 ? O3 SO4 H2008 mALA~E 164 2.61 70.84 80.99 2.23 70.38 81.79 4.80 70.32 79.79 5.88 70.70 79.36 4.03 71.18 80.84 4.73 71.13 82.21 2 0 10.93-999 ?-999 ?-999 ? O1 SO4 H2008 mMETE 165 4.23 69.19 79.37 3.33 69.03 79.78 4.89 68.78 76.96 3.88 69.25 76.44 4.86 68.27 78.41 4.23 66.87 78.50 2 0 14.40-999 ?-999 ?-999 ? O1 SO4 H2008 mTHR~E 166 6.05 68.69 76.33 6.78 68.28 76.87 6.10 67.95 74.01 7.01 67.11 73.93 6.22 69.15 74.95 7.59 69.85 74.74 2 0 17.06-999 ?-999 ?-999 ? O1 SO4 H2008 mLEU~E 167 4.96 67.85 73.35 4.32 68.61 73.53 4.03 67.25 71.17 3.34 68.27 71.17 4.66 66.76 72.45 3.67 65.79 73.11 3 0 19.10-999 ?-999 ?-999 ? O3 SO4 H2008 mPRO~E 168 4.26 66.52 70.07 5.02 65.88 70.18 2.02 66.24 69.08 1.76 65.38 69.95 3.48 66.64 68.83 4.14 65.63 67.89 3 0 21.54-999 ?-999 ?-999 ? O3 SO4 H2008 mGLU~E 169 1.08 66.84 68.35 1.41 67.33 67.54 -1.01 65.42 68.53 -1.96 65.08 69.24 -0.32 66.76 68.77 -1.15 67.92 68.22 2 0 20.35-999 ?-999 ?-999 ? O3 SO4 H2008 mASP~E 170 -0.54 64.64 67.57 0.15 65.05 66.97 -0.68 62.43 68.67 -1.50 61.65 69.16 -1.05 63.27 67.44 -0.57 62.59 66.14 2 0 22.91-999 ?-999 ?-999 ? O3 SO4 H2008 mILE~E 171 0.55 62.59 69.19 1.18 63.16 68.67 0.04 62.46 71.69 -0.45 61.67 72.49 0.84 61.92 70.47 2.38 61.82 70.72 3 0 21.60-999 ?-999 ?-999 ? O3 SO4 H2008 mLYS~E 172 -0.09 63.79 71.84 0.45 64.34 71.22 -2.43 63.80 72.74 -3.06 63.43 73.73 -1.00 64.32 72.88 -0.99 65.86 72.96 2 0 17.88-999 ?-999 ?-999 ? O3 SO4 H2008 mALA~E 173 -2.94 63.75 71.51 -2.33 64.11 70.81 -4.43 61.72 71.61 -5.44 61.31 72.21 -4.29 63.21 71.24 -4.70 63.45 69.76 2 0 19.42-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 174 -3.46 60.90 71.24 -2.72 61.35 70.73 -3.51 59.24 73.06 -4.32 58.49 73.57 -3.50 59.47 71.56 -2.33 58.73 70.92 3 0 21.64-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL~E 175 -2.63 59.94 73.77 -2.17 60.66 73.25 -3.18 60.48 76.19 -3.46 60.04 77.31 -2.36 59.65 75.19 -0.85 59.78 75.49 3 0 19.20-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 176 -3.58 61.68 75.81 -3.35 61.92 74.86 -5.45 61.90 77.49 -5.56 62.10 78.71 -4.31 62.54 76.72-999.99-999.99-999.99 1 0 15.83-999 ?-999 ?-999 ? O3 SO4 H2008 mPRO~E 177 -6.33 61.12 76.80 -6.16 61.06 75.82 -7.06 59.50 78.61 -7.88 59.27 79.51 -7.45 60.44 77.47 -8.12 59.67 76.33 3 0 17.21-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 178 -5.84 58.97 78.58 -5.31 59.20 77.76 -4.81 58.82 80.90 -4.62 58.17 81.92 -5.35 58.11 79.66-999.99-999.99-999.99 1 0 18.03-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL~E 179 -4.56 60.13 80.81 -4.79 60.51 79.92 -4.96 60.94 83.09 -6.10 61.41 82.97 -4.00 60.92 81.90 -3.76 62.41 81.47 3 0 14.61-999 ?-999 ?-999 ? O3 SO4 H2008 mGLY~E 180 -4.49 60.45 84.22 -3.55 60.12 84.16 -6.30 59.28 85.50 -6.98 59.09 86.51 -5.27 60.41 85.46-999.99-999.99-999.99 1 0 14.26-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 181 -6.40 58.52 84.42 -5.69 58.67 83.74 -7.37 56.30 85.16 -6.34 55.60 85.17 -7.49 57.55 84.27 -7.67 57.15 82.79 3 0 17.43-999 ?-999 ?-999 ? O3 SO4 H2008 mARG~E 182 -8.44 56.02 85.89 -9.19 56.67 85.81 -8.92 53.63 85.95 -9.68 53.75 84.99 -8.47 54.85 86.75 -9.39 55.11 87.93 2 0 20.05-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 183 -8.46 52.45 86.37 -7.90 52.50 87.19 -10.27 50.79 85.72 -10.73 49.98 84.90 -8.78 51.22 85.65 -7.80 50.08 85.98 3 0 23.71-999 ?-999 ?-999 ? O3 SO4 H2008 mASP~E 184 -11.00 51.35 86.69 -10.50 51.94 87.32 -13.24 52.21 86.13 -14.45 52.31 86.35 -12.43 51.09 86.79 -12.89 50.83 88.25 2 0 24.65-999 ?-999 ?-999 ? O3 SO4 H2008 mALA~E 185 -12.57 53.04 85.33 -11.59 52.89 85.31 -14.01 53.47 83.38 -13.51 52.51 82.76 -13.26 54.07 84.56 -12.29 55.14 84.08 2 0 22.25-999 ?-999 ?-999 ? O3 SO4 H2008 mPRO~E 186 -15.20 54.01 83.06 -15.46 54.81 83.61 -15.37 53.34 80.62 -15.73 52.47 79.83 -16.06 53.48 81.98 -17.21 54.51 81.90 3 0 24.36-999 ?-999 ?-999 ? O3 SO4 H2008 mASN~E 187 -14.37 54.18 80.35 -14.15 54.81 81.09 -12.23 53.63 79.12 -11.58 53.48 78.09 -13.68 54.15 79.06 -13.75 55.53 78.38 2 0 23.57-999 ?-999 ?-999 ? O3 SO4 H2008 mPHE~E 188 -11.75 53.33 80.32 -12.41 53.42 81.07 -9.93 51.87 79.48 -8.80 51.91 78.97 -10.37 52.91 80.51 -10.16 52.34 81.91 3 0 23.25-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 189 -10.82 50.94 79.20 -11.71 51.07 79.64 -10.41 50.27 76.85 -9.64 49.68 76.08 -10.52 49.83 78.31 -11.58 48.74 78.51 2 0 26.80-999 ?-999 ?-999 ? O3 SO4 H2008 mASP~E 190 -11.18 51.31 76.48 -11.83 51.59 77.19 -9.74 52.72 75.08 -9.06 52.65 74.06 -11.07 51.99 75.19 -12.22 53.00 74.98 2 0 26.21-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL~E 191 -9.39 53.44 76.14 -10.04 53.45 76.89 -6.91 53.20 76.09 -6.02 53.38 75.25 -8.12 54.16 76.15 -8.01 55.13 77.35 3 0 23.32-999 ?-999 ?-999 ? O3 SO4 H2008 mPHE~E 192 -6.90 52.19 76.97 -7.68 52.19 77.59 -5.64 50.63 75.57 -4.51 50.57 75.06 -5.83 51.19 76.99 -6.17 50.06 78.00 3 0 25.45-999 ?-999 ?-999 ? O3 SO4 H2008 mASN~E 193 -6.75 50.23 74.96 -7.57 50.38 75.51 -6.23 50.60 72.53 -5.55 50.17 71.61 -6.79 49.65 73.61 -8.24 49.22 73.29 2 0 28.35-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 194 -6.50 51.89 72.67 -7.02 52.11 73.50 -4.55 53.17 71.75 -3.86 53.17 70.72 -6.06 52.88 71.68 -6.89 54.18 71.81 2 0 26.57-999 ?-999 ?-999 ? O3 SO4 H2008 mILE~E 195 -4.04 53.40 72.96 -4.71 53.40 73.70 -1.78 52.39 72.79 -0.76 52.51 72.12 -2.61 53.63 73.17 -2.31 54.06 74.62 3 0 25.21-999 ?-999 ?-999 ? O3 SO4 H2008 mLYS~E 196 -2.22 51.22 73.21 -3.08 51.24 73.74 -1.28 49.82 71.39 -0.16 49.60 70.93 -1.48 50.00 72.91 -2.15 48.78 73.52 2 0 28.54-999 ?-999 ?-999 ? O3 SO4 H2008 mSER~E 197 -2.36 49.97 70.64 -3.19 50.15 71.17 -1.74 51.09 68.47 -1.18 50.97 67.37 -2.34 49.87 69.17 -3.76 49.60 68.65 2 0 29.87-999 ?-999 ?-999 ? O1 GOL D2022 mGLY~E 198 -1.84 52.26 69.10 -2.26 52.22 70.00 0.14 53.73 68.55 0.73 54.25 67.61 -1.36 53.49 68.48-999.99-999.99-999.99 1 0 28.28-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 199 0.77 53.35 69.66 0.19 52.85 70.30 3.15 52.87 68.97 2.85 51.76 68.52 2.20 53.66 69.88 2.60 53.40 71.35 3 0 27.95-999 ?-999 ?-999 ? O3 SO4 H2008 mARG~E 200 4.32 53.45 68.71 4.40 54.38 69.06 6.69 52.99 68.70 6.78 53.87 69.58 5.38 52.75 67.98 5.46 53.24 66.53 2 0 25.14-999 ?-999 ?-999 ? O1 GOL D2022 mTYR~E 201 7.69 52.19 68.34 7.44 51.51 67.65 9.43 53.75 69.03 9.78 54.21 70.09 9.03 52.29 68.91 10.03 51.53 68.03 3 0 24.45-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~E 202 9.38 54.45 67.91 9.06 53.89 67.15 8.98 56.79 68.68 9.57 57.63 69.35 9.75 55.85 67.75 9.54 56.24 66.24 2 0 24.30-999 ?-999 ?-999 ? O1 GOL D2022 mTHR~E 203 7.66 56.63 68.72 7.35 55.79 68.29 6.60 57.36 70.82 6.26 58.28 71.60 6.77 57.62 69.34 5.41 57.63 68.64 2 0 27.15-999 ?-999 ?-999 ? O3 SO4 H2008 mALA~E 204 6.82 56.10 71.20 6.91 55.44 70.45 8.15 56.38 73.26 8.09 56.80 74.41 6.92 55.74 72.61 6.91 54.22 72.79 2 0 26.52-999 ?-999 ?-999 ? O3 SO4 H2008 mVAL~E 205 9.25 56.45 72.54 9.18 56.01 71.64 10.16 58.65 73.14 10.58 59.28 74.10 10.45 57.15 73.05 11.69 56.91 72.16 3 0 27.13-999 ?-999 ?-999 ? O3 SO4 H2008 mTHR~E 206 9.43 59.18 72.16 9.17 58.53 71.45 8.27 60.94 73.39 8.58 61.93 74.04 9.07 60.60 72.14 8.29 61.01 70.88 2 0 24.76-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 207 7.28 60.10 73.73 7.16 59.36 73.07 7.27 60.08 76.24 7.17 60.89 77.15 6.46 60.23 74.94 5.31 59.22 74.92 3 0 21.94-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 208 8.11 59.06 76.31 8.04 58.43 75.53 9.83 60.17 77.69 9.89 60.65 78.83 9.05 58.88 77.42 10.03 57.75 77.10 3 0 23.12-999 ?-999 ?-999 ? O3 SO4 H2008 mLEU~E 209 10.45 60.72 76.64 10.25 60.31 75.75 10.59 63.10 77.26 11.07 63.89 78.08 11.36 61.86 76.85 12.23 62.14 75.64 3 0 22.97-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~E 210 9.38 63.25 76.72 9.12 62.55 76.06 8.16 64.34 78.59 8.22 65.35 79.26 8.53 64.38 77.10 7.27 64.45 76.21 2 0 19.55-999 ?-999 ?-999 ? O1 SO4 H2008 mTYR~E 211 7.79 63.17 79.07 7.80 62.45 78.37 8.54 63.13 81.46 8.37 63.82 82.47 7.40 62.93 80.46 6.88 61.49 80.53 3 0 18.21-999 ?-999 ?-999 ? O3 SO4 H2008 mPHE~E 212 9.70 62.53 81.20 9.71 61.98 80.37 11.44 64.09 82.04 11.94 64.61 83.05 10.83 62.69 82.10 11.84 61.54 81.94 3 0 20.18-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~E 213 11.30 64.75 80.89 10.91 64.22 80.14 10.84 67.10 81.65 11.31 68.13 82.13 11.71 66.17 80.81 11.74 66.64 79.34 2 0 19.11-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~E 214 9.56 66.74 81.80 9.36 65.86 81.37 8.44 67.21 84.02 8.22 68.11 84.82 8.56 67.52 82.54 7.18 67.34 81.89 2 0 15.38-999 ?-999 ?-999 ? O1 SO4 H2008 mILE~E 215 8.52 65.94 84.41 8.86 65.29 83.72 8.94 66.27 86.87 10.16 66.41 86.75 8.11 65.60 85.77 8.01 64.10 86.03 3 0 15.59-999 ?-999 ?-999 ? O1 SO4 H2008 mGLY~E 216 8.24 66.69 87.93 7.26 66.47 87.89 9.40 68.75 88.58 9.87 69.54 89.41 8.85 67.41 89.03-999.99-999.99-999.99 1 0 15.02-999 ?-999 ?-999 ? O1 SO4 H2008 mALA~F 2 4.59 44.73 -13.92 4.22 45.65 -13.77 4.79 42.33 -13.05 3.64 41.85 -13.01 5.15 43.35 -14.16 6.67 43.38 -14.46 2 0 25.33-999 ?-999 ?-999 ? O ACY F2016 mGLU~F 3 5.72 42.01 -12.14 6.56 42.54 -12.23 4.85 41.59 -9.84 5.19 41.26 -8.71 5.49 40.98 -11.10 6.78 40.24 -10.76 2 0 23.48-999 ?-999 ?-999 ? O ACY F2016 mILE~F 4 3.90 42.48 -10.09 3.75 42.63 -11.07 1.69 42.84 -9.28 1.30 42.34 -10.34 3.15 43.17 -9.07 3.36 44.71 -9.17 3 0 20.39-999 ?-999 ?-999 ? O ACY F2016 mASN~F 5 0.88 43.13 -8.28 1.34 43.40 -7.44 -1.23 44.16 -7.61 -0.61 44.68 -6.68 -0.57 43.06 -8.44 -1.07 41.67 -8.05 2 0 19.76-999 ?-999 ?-999 ? O ACY F2016 mILE~F 6 -2.48 44.47 -7.93 -2.88 43.88 -8.64 -3.48 45.41 -5.82 -3.60 46.41 -5.14 -3.21 45.56 -7.32 -4.54 45.87 -8.09 3 0 18.21-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 7 -3.58 44.19 -5.30 -3.47 43.44 -5.97 -2.59 44.35 -3.01 -2.72 44.97 -1.96 -3.83 44.00 -3.86 -4.24 42.58 -3.51 3 0 15.86-999 ?-999 ?-999 ? O ACY F2016 mGLN~F 8 -1.41 43.94 -3.48 -1.47 43.50 -4.38 0.60 45.36 -3.18 1.38 45.91 -2.42 -0.16 44.11 -2.76 0.75 42.87 -2.95 2 0 14.20-999 ?-999 ?-999 ? O ACY F2016 mASN~F 9 0.38 45.79 -4.43 -0.28 45.23 -4.92 -0.01 47.89 -5.59 0.05 48.21 -6.77 1.05 46.95 -5.00 2.06 46.54 -6.11 2 0 15.14-999 ?-999 ?-999 ? O ACY F2016 mPRO~F 10 -0.98 48.35 -4.77 -0.90 48.11 -3.80 -1.50 50.44 -5.95 -2.01 50.93 -6.92 -2.07 49.16 -5.35 -2.94 49.50 -4.14 3 0 15.30-999 ?-999 ?-999 ? O ACY F2016 mGLY~F 11 -0.43 50.96 -5.36 -0.05 50.42 -4.60 0.78 52.08 -7.16 0.49 52.82 -8.08 0.14 52.23 -5.80-999.99-999.99-999.99 1 0 15.41-999 ?-999 ?-999 ? O ACY F2016 mGLN~F 12 1.67 51.10 -7.27 1.82 50.58 -6.43 1.37 50.45 -9.64 1.47 50.96 -10.75 2.35 50.84 -8.53 3.43 49.78 -8.36 2 0 18.15-999 ?-999 ?-999 ? O ACY F2016 mSER~F 13 0.44 49.55 -9.33 0.53 49.18 -8.40 -1.40 50.33 -10.79 -1.49 50.52 -12.00 -0.61 49.15 -10.27 -1.56 48.13 -9.62 2 0 19.96-999 ?-999 ?-999 ? O ACY F2016 mLEU~F 14 -1.98 51.12 -9.90 -1.80 50.89 -8.94 -2.00 53.34 -11.02 -2.42 53.91 -12.02 -2.82 52.24 -10.35 -3.66 52.80 -9.20 3 0 20.25-999 ?-999 ?-999 ? O ACY F2016 mALA~F 15 -0.81 53.61 -10.47 -0.65 53.18 -9.58 0.40 54.09 -12.59 0.50 54.96 -13.45 0.17 54.48 -11.13 1.48 54.48 -10.37 2 0 20.96-999 ?-999 ?-999 ? O ACY F2016 mASN~F 16 0.50 52.79 -12.85 0.38 52.21 -12.05 -0.31 52.65 -15.19 -0.02 53.05 -16.31 0.77 52.28 -14.20 1.00 50.77 -14.18 2 0 23.78-999 ?-999 ?-999 ? O ACY F2016 mILE~F 17 -1.56 52.51 -14.75 -1.61 52.07 -13.86 -2.79 54.47 -15.69 -3.07 54.96 -16.79 -2.74 52.94 -15.51 -4.03 52.49 -14.81 3 0 25.37-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 18 -2.50 55.21 -14.63 -2.29 54.70 -13.79 -1.33 57.25 -15.51 -1.49 58.29 -16.17 -2.51 56.66 -14.70 -2.65 57.26 -13.30 3 0 25.10-999 ?-999 ?-999 ? O ACY F2016 mLYS~F 19 -0.17 56.59 -15.48 -0.12 55.86 -14.80 0.38 56.92 -17.88 0.71 57.79 -18.69 0.91 56.94 -16.41 2.11 56.01 -16.19 2 0 25.32-999 ?-999 ?-999 ? O2 SO4 A2006 mGLY~F 20 -0.47 55.94 -18.17 -0.67 55.33 -17.40 -2.09 56.84 -19.86 -2.08 57.31 -21.00 -1.08 55.78 -19.48-999.99-999.99-999.99 1 0 27.92-999 ?-999 ?-999 ? O2 SO4 A2006 mPHE~F 21 -2.97 57.20 -18.92 -2.94 56.65 -18.08 -3.15 59.61 -19.35 -3.48 60.35 -20.26 -3.91 58.30 -19.13 -4.89 58.47 -17.96 3 0 28.97-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 22 -2.12 59.86 -18.54 -1.91 59.11 -17.92 -0.61 61.31 -19.87 -0.50 62.42 -20.38 -1.37 61.12 -18.57 -0.40 61.21 -17.37 2 0 26.50-999 ?-999 ?-999 ? O2 SO4 F2013 mARG~F 23 -0.07 60.21 -20.40 -0.17 59.39 -19.84 -0.40 60.53 -22.82 -0.08 61.30 -23.73 0.60 60.23 -21.69 1.39 58.94 -21.93 2 0 25.81-999 ?-999 ?-999 ? O2 SO4 A2006 mGLN~F 24 -1.59 59.94 -22.76 -1.65 59.21 -22.07 -2.97 61.82 -23.55 -3.23 62.46 -24.56 -2.71 60.32 -23.62 -4.00 59.63 -23.19 2 0 29.50-999 ?-999 ?-999 ? O2 SO4 A2006 mCSS~F 25 -2.93 62.37 -22.34 -2.69 61.73 -21.61 -2.13 64.66 -22.76 -2.41 65.46 -23.65 -3.20 63.78 -22.14 -3.33 64.06 -20.65 2 0 29.15-999 ?-999 ?-999 ? O2 SO4 F2013 mASN~F 26 -0.89 64.49 -22.29 -0.82 63.80 -21.56 1.52 64.42 -22.63 2.01 64.25 -21.50 0.25 65.24 -22.79 0.38 66.59 -22.06 2 0 26.20-999 ?-999 ?-999 ? O2 SO4 A2006 mPRO~F 27 2.05 63.89 -23.74 1.54 64.03 -24.59 4.42 63.96 -22.94 5.33 63.37 -22.35 3.32 63.15 -23.65 3.69 62.90 -25.11 3 0 23.61-999 ?-999 ?-999 ? O2 SO4 A2006 mGLY~F 28 4.31 65.29 -22.97 3.49 65.61 -23.44 5.14 66.46 -20.87 5.97 67.15 -20.27 5.31 66.18 -22.35-999.99-999.99-999.99 1 0 21.36-999 ?-999 ?-999 ? O2 SO4 A2006 mPHE~F 29 4.05 65.94 -20.28 3.45 65.46 -20.92 4.70 65.11 -18.11 4.75 63.91 -18.41 3.78 66.06 -18.85 2.30 65.71 -18.57 3 0 21.84-999 ?-999 ?-999 ? O2 SO4 A2006 mVAL~F 30 5.44 65.65 -17.15 5.33 66.64 -17.06 5.51 64.18 -15.22 5.03 64.82 -14.26 6.34 64.87 -16.31 7.47 65.75 -15.69 3 0 18.87-999 ?-999 ?-999 ? O2 SO4 A2006 mPHE~F 31 5.30 62.87 -15.38 5.75 62.50 -16.20 5.25 61.85 -13.13 6.36 61.31 -13.11 4.51 62.05 -14.47 4.18 60.70 -15.13 3 0 20.72-999 ?-999 ?-999 ? O2 SO4 A2006 mPRO~F 32 4.63 62.28 -12.00 3.74 62.70 -12.12 5.14 60.65 -10.18 4.32 60.40 -9.26 5.30 62.09 -10.69 4.59 63.11 -9.78 3 0 18.53-999 ?-999 ?-999 ? O2 SO4 F2013 mGLU~F 33 5.91 59.74 -10.78 6.55 60.15 -11.43 5.98 57.93 -9.05 5.12 57.23 -8.50 5.86 58.29 -10.53 6.97 57.55 -11.31 2 0 20.07-999 ?-999 ?-999 ? O3 SO4 A2006 mALA~F 34 7.06 58.40 -8.43 7.59 59.02 -9.00 6.37 58.46 -6.03 5.97 57.63 -5.22 7.43 58.05 -7.05 8.81 58.63 -6.67 2 0 17.25-999 ?-999 ?-999 ? O3 SO4 A2007 mGLN~F 35 5.93 59.71 -6.10 6.38 60.26 -6.81 3.54 59.56 -5.40 2.81 59.35 -4.42 4.89 60.25 -5.22 4.74 61.77 -5.39 2 0 15.82-999 ?-999 ?-999 ? O2 SO4 F2013 mTHR~F 36 3.21 59.21 -6.64 3.91 59.43 -7.31 1.83 57.12 -6.39 0.82 56.78 -5.76 1.93 58.56 -6.96 1.66 58.57 -8.47 2 0 18.15-999 ?-999 ?-999 ? O ACY F2016 mILE~F 37 2.88 56.31 -6.60 3.58 56.69 -7.20 2.86 55.08 -4.45 2.06 54.38 -3.82 2.94 54.98 -5.99 4.23 54.17 -6.39 3 0 16.16-999 ?-999 ?-999 ? O ACY F2016 mGLU~F 38 3.69 55.97 -3.87 4.26 56.48 -4.51 2.43 56.60 -1.81 2.00 56.06 -0.80 3.76 56.15 -2.43 4.90 57.11 -2.03 2 0 13.15-999 ?-999 ?-999 ? CH3 ACY F2016 mALA~F 39 1.79 57.58 -2.43 2.29 57.95 -3.21 -0.58 56.95 -1.97 -1.32 56.78 -1.00 0.47 58.07 -1.98 0.00 59.23 -2.87 2 0 13.47-999 ?-999 ?-999 ? O ACY F2016 mTRP~F 40 -0.65 56.19 -3.05 0.07 56.36 -3.73 -1.40 53.85 -2.51 -2.27 52.99 -2.37 -1.72 55.18 -3.21 -2.09 55.02 -4.69 3 0 13.62-999 ?-999 ?-999 ? O ACY F2016 mASP~F 41 -0.16 53.68 -2.05 0.50 54.32 -2.43 -0.24 52.94 0.37 -0.30 52.04 1.21 0.17 52.62 -1.08 1.67 52.27 -1.13 2 0 10.75-999 ?-999 ?-999 ? O ACY F2016 mILE~F 42 -0.52 54.22 0.66 -0.52 54.82 -0.14 -1.80 53.79 2.83 -1.43 53.29 3.88 -0.79 54.67 2.04 -1.10 56.21 2.15 3 0 8.46-999 ?-999 ?-999 ? O ACY F2016 mPRO~F 43 -3.03 53.54 2.28 -3.21 53.96 1.40 -3.51 51.28 3.27 -3.88 50.69 4.28 -4.00 52.68 2.99 -5.17 52.62 2.03 3 0 8.26-999 ?-999 ?-999 ? O ACY F2016 mLEU~F 44 -2.68 50.73 2.38 -2.48 51.27 1.57 -1.02 49.47 3.65 -0.89 48.56 4.47 -2.15 49.42 2.63 -1.70 48.72 1.35 3 0 7.70-999 ?-999 ?-999 ? O ACY F2016 mARG~F 45 -0.20 50.52 3.61 -0.37 51.16 2.86 0.27 50.85 5.99 0.81 50.33 6.96 0.87 50.68 4.60 1.83 51.82 4.25 2 0 -4.98-999 ?-999 ?-999 ? O ACY F2016s mLEU~F 46 -0.86 51.54 6.08 -1.15 51.96 5.22 -2.26 50.38 7.84 -2.34 50.13 9.04 -1.59 51.67 7.36 -2.61 52.81 7.30 3 0 -3.27-999 ?-999 ?-999 ? O ACY F2016s mHIS~F 47 -2.72 49.56 6.92 -2.54 49.86 5.98 -2.87 47.13 6.48 -3.53 46.62 5.57 -3.43 48.32 7.26 -4.94 48.48 6.99 3 0 5.55-999 ?-999 ?-999 ? O ACY F2016 mPRO~F 48 -1.65 46.68 6.84 -1.18 47.20 7.55 -1.93 44.23 6.39 -1.74 43.27 5.66 -1.08 45.49 6.20 0.28 45.34 6.89 3 0 6.80-999 ?-999 ?-999 ? O ACY F2016 mGLU~F 49 -2.87 44.24 7.35 -2.89 45.07 7.90 -4.84 43.00 6.45 -5.63 42.05 6.45 -3.78 43.09 7.53 -4.51 43.11 8.88 2 0 9.44-999 ?-999 ?-999 ? O ACY F2016 mPHE~F 50 -4.89 43.99 5.55 -4.30 44.77 5.75 -5.40 42.67 3.51 -6.26 42.06 2.88 -5.77 43.90 4.36 -5.72 45.16 3.50 3 0 11.03-999 ?-999 ?-999 ? O ACY F2016 mILE~F 51 -4.10 42.34 3.52 -3.52 43.01 3.97 -2.90 40.33 4.05 -1.70 40.47 4.24 -3.59 41.10 2.92 -2.60 41.40 1.75 3 0 12.78-999 ?-999 ?-999 ? O ACY F2016 mPRO~F 52 -3.67 39.55 4.83 -4.63 39.48 4.55 -2.06 37.78 5.65 -2.36 36.83 4.94 -3.10 38.86 6.00 -4.32 38.23 6.68 3 0 13.30-999 ?-999 ?-999 ? OXT ACY F2016 mGLY~F 53 -0.84 37.96 6.16 -0.76 38.80 6.70 0.76 37.01 4.51 1.34 36.03 4.06 0.26 37.02 5.95-999.99-999.99-999.99 1 0 14.13-999 ?-999 ?-999 ? OXT ACY F2016 mGLY~F 54 0.52 38.11 3.81 0.03 38.83 4.31 0.16 37.36 1.46 0.63 37.08 0.36 0.94 38.25 2.41-999.99-999.99-999.99 1 0 14.71-999 ?-999 ?-999 ? OXT ACY F2016 mASP~F 55 -1.03 36.94 1.88 -1.31 37.35 2.74 -3.05 36.66 0.52 -4.03 36.94 1.21 -1.84 35.96 1.15 -2.28 34.88 2.15 2 0 17.53-999 ?-999 ?-999 ? O ACY F2016 mILE~F 56 -2.96 36.96 -0.78 -2.11 36.65 -1.22 -5.36 36.90 -1.55 -6.41 37.51 -1.71 -4.04 37.68 -1.49 -3.64 38.20 -2.92 3 0 18.04-999 ?-999 ?-999 ? O ACY F2016 mSER~F 57 -5.31 35.58 -1.38 -4.39 35.22 -1.28 -7.40 35.06 -0.13 -8.57 34.70 -0.11 -6.52 34.76 -1.35 -6.18 33.26 -1.41 2 0 20.97-999 ?-999 ?-999 ? O ACY F2016 mLYS~F 58 -6.80 35.72 0.86 -5.85 35.94 0.67 -7.78 37.59 2.17 -8.22 38.08 3.20 -7.47 36.09 2.11 -6.58 35.72 3.31 2 0 18.68-999 ?-999 ?-999 ? O ACY F2016 mALA~F 59 -7.53 38.31 1.07 -7.24 37.75 0.29 -9.01 40.22 1.64 -10.05 39.61 1.38 -7.68 39.77 1.02 -7.60 40.25 -0.42 2 0 16.52-999 ?-999 ?-999 ? O ACY F2016 mASP~F 60 -8.95 41.28 2.45 -8.01 41.58 2.63 -11.12 42.29 1.91 -10.73 42.95 0.93 -10.13 41.94 3.02 -9.67 43.19 3.80 2 0 15.68-999 ?-999 ?-999 ? O ACY F2016 mGLN~F 61 -12.38 41.84 2.05 -12.50 41.27 2.86 -13.61 43.64 0.80 -13.70 44.04 -0.37 -13.47 42.16 1.10 -14.83 41.60 1.58 2 0 18.83-999 ?-999 ?-999 ? O ACY F2016 mGLN~F 62 -13.66 44.47 1.85 -13.50 44.02 2.73 -12.79 46.62 0.93 -13.00 47.49 0.09 -13.93 45.91 1.66 -14.27 46.63 2.97 2 0 17.48-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 63 -11.57 46.23 1.28 -11.55 45.64 2.09 -10.46 46.29 -0.95 -10.25 47.15 -1.81 -10.38 46.64 0.55 -9.15 46.01 1.21 3 0 15.02-999 ?-999 ?-999 ? O ACY F2016 mSER~F 64 -10.78 45.04 -1.25 -10.91 44.47 -0.44 -12.03 45.24 -3.39 -11.84 45.57 -4.57 -10.94 44.53 -2.62 -11.23 43.02 -2.59 2 0 18.13-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 65 -13.16 45.50 -2.73 -13.19 45.11 -1.81 -13.79 47.68 -3.75 -14.07 48.11 -4.85 -14.25 46.28 -3.32 -15.46 46.30 -2.40 2 0 20.37-999 ?-999 ?-999 ? O ACY F2016 mLEU~F 66 -13.05 48.35 -2.89 -12.96 47.91 -2.00 -11.58 49.56 -4.50 -11.60 50.49 -5.31 -12.44 49.63 -3.24 -11.56 50.10 -2.08 3 0 18.45-999 ?-999 ?-999 ? O ACY F2016 mLEU~F 67 -10.81 48.48 -4.62 -10.91 47.84 -3.86 -10.68 47.97 -7.04 -10.35 48.53 -8.08 -9.92 48.26 -5.75 -8.86 47.17 -5.46 3 0 18.89-999 ?-999 ?-999 ? O ACY F2016 mALA~F 68 -11.71 47.11 -6.94 -11.74 46.64 -6.06 -13.33 48.19 -8.54 -13.43 48.40 -9.75 -12.69 46.90 -8.04 -13.78 45.88 -7.66 2 0 22.55-999 ?-999 ?-999 ? O ACY F2016 mGLN~F 69 -13.73 49.06 -7.61 -13.58 48.74 -6.67 -13.35 51.26 -8.65 -13.73 52.08 -9.48 -14.35 50.35 -7.94 -14.86 51.04 -6.67 2 0 23.13-999 ?-999 ?-999 ? O ACY F2016 mGLU~F 70 -12.08 51.09 -8.32 -11.94 50.39 -7.63 -10.72 51.40 -10.36 -10.48 52.21 -11.27 -10.99 51.86 -8.92 -9.75 51.72 -8.03 2 0 21.91-999 ?-999 ?-999 ? O ACY F2016 mILE~F 71 -10.79 50.09 -10.56 -10.91 49.56 -9.72 -11.85 49.94 -12.76 -11.64 50.42 -13.88 -10.69 49.47 -11.88 -10.60 47.91 -11.77 3 0 24.36-999 ?-999 ?-999 ? O ACY F2016 mALA~F 72 -13.07 49.82 -12.25 -13.10 49.39 -11.35 -14.19 51.78 -13.35 -14.63 52.17 -14.43 -14.27 50.30 -12.96 -15.52 50.02 -12.16 2 0 27.09-999 ?-999 ?-999 ? O ACY F2016 mASN~F 73 -13.61 52.60 -12.49 -13.31 52.18 -11.63 -12.41 54.29 -13.91 -12.60 55.19 -14.74 -13.45 54.01 -12.81 -13.12 54.81 -11.55 2 0 26.66-999 ?-999 ?-999 ? O ACY F2016 mGLY~F 74 -11.33 53.53 -13.91 -11.26 52.92 -13.12 -10.95 53.25 -16.31 -10.66 53.91 -17.31 -10.34 53.60 -14.98-999.99-999.99-999.99 1 0 27.04-999 ?-999 ?-999 ? O ACY F2016 mVAL~F 75 -11.80 52.21 -16.33 -11.86 51.70 -15.47 -13.40 53.07 -18.02 -13.40 53.37 -19.22 -12.57 51.87 -17.52 -13.47 50.60 -17.35 3 0 30.19-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 76 -14.09 53.76 -17.12 -13.96 53.50 -16.17 -14.18 56.04 -18.12 -14.60 56.68 -19.09 -14.97 54.83 -17.59 -16.10 55.22 -16.60 2 0 31.60-999 ?-999 ?-999 ? O ACY F2016 mILE~F 77 -13.03 56.33 -17.50 -12.89 55.78 -16.67 -11.53 57.02 -19.39 -11.42 57.91 -20.24 -12.08 57.34 -17.99 -10.92 57.56 -17.00 3 0 31.02-999 ?-999 ?-999 ? O ACY F2016 mGLY~F 78 -11.20 55.75 -19.63 -11.22 55.15 -18.83 -11.90 55.73 -21.98 -11.56 56.24 -23.06 -10.85 55.30 -20.97-999.99-999.99-999.99 1 0 32.92-999 ?-999 ?-999 ? O ACY F2016 mPHE~F 79 -13.18 55.53 -21.64 -13.31 55.11 -20.74 -14.44 57.42 -22.67 -14.70 57.91 -23.77 -14.29 55.91 -22.51 -15.62 55.29 -22.04 3 0 35.75-999 ?-999 ?-999 ? O ACY F2016 mARG~F 80 -14.28 58.17 -21.58 -14.00 57.65 -20.77 -13.30 60.40 -22.23 -13.45 61.56 -22.61 -14.48 59.62 -21.60 -14.82 60.16 -20.20 2 0 34.93-999 ?-999 ?-999 ? O2 SO4 F2013 mMETF 81 -12.14 59.74 -22.31 -12.16 58.86 -21.84 -11.22 60.56 -24.48 -10.58 61.46 -25.03 -10.96 60.25 -23.01 -9.79 59.25 -22.90 2 0 34.00-999 ?-999 ?-999 ? O2 SO4 F2013 mVAL~F 82 -12.15 59.83 -25.10 -12.58 59.15 -24.51 -13.16 61.38 -26.82 -12.78 62.07 -27.77 -12.50 60.01 -26.53 -13.43 58.88 -27.09 3 0 37.66-999 ?-999 ?-999 ? O2 SO4 F2013 mASN~F 83 -14.14 61.76 -26.01 -14.34 61.13 -25.26 -14.44 64.12 -25.28 -14.30 65.29 -25.67 -14.84 63.02 -26.25 -16.36 62.81 -26.21 2 0 37.63-999 ?-999 ?-999 ? O4 SO4 F2013 mGLU~F 84 -14.23 63.74 -24.02 -14.21 62.75 -23.89 -12.60 64.91 -22.54 -12.29 65.11 -21.35 -14.06 64.73 -22.95 -14.88 64.32 -21.72 2 0 34.04-999 ?-999 ?-999 ? O4 SO4 F2013 mLYS~F 85 -11.70 64.84 -23.52 -12.10 64.76 -24.44 -9.85 66.14 -22.48 -9.08 66.03 -21.52 -10.26 64.90 -23.26 -9.41 64.71 -24.54 2 0 32.46-999 ?-999 ?-999 ? O2 SO4 F2013 mGLU~F 86 -10.36 67.31 -22.90 -10.91 67.22 -23.73 -10.26 68.47 -20.69 -9.31 68.74 -19.96 -10.13 68.59 -22.21 -11.07 69.70 -22.72 2 0 30.61-999 ?-999 ?-999 ? O4 SO4 F2013 mARG~F 87 -11.44 68.04 -20.25 -12.05 67.77 -21.00 -11.09 66.87 -18.08 -10.55 67.08 -16.99 -11.82 67.98 -18.82 -13.34 67.79 -18.66 2 0 28.66-999 ?-999 ?-999 ? O4 SO4 F2013 mVAL~F 88 -11.11 65.68 -18.67 -11.60 65.66 -19.54 -9.00 64.87 -17.79 -8.51 64.64 -16.70 -10.46 64.52 -18.09 -10.58 63.28 -19.00 3 0 28.39-999 ?-999 ?-999 ? O2 SO4 F2013 mCSS~F 89 -8.33 65.50 -18.75 -8.88 65.72 -19.56 -6.62 67.01 -17.67 -5.84 66.87 -16.73 -6.92 65.84 -18.60 -6.31 66.09 -19.97 2 0 26.73-999 ?-999 ?-999 ? O2 SO4 F2013 mASN~F 90 -7.27 68.14 -17.94 -7.99 68.04 -18.63 -7.84 69.79 -16.12 -7.56 70.76 -15.43 -6.95 69.40 -17.30 -6.92 70.53 -18.34 2 0 24.75-999 ?-999 ?-999 ? O4 SO4 F2013 mVAL~F 91 -8.91 69.04 -15.89 -9.11 68.36 -16.59 -9.59 68.09 -13.67 -9.45 68.31 -12.47 -9.71 69.25 -14.66 -11.20 69.59 -14.97 3 0 23.86-999 ?-999 ?-999 ? O4 SO4 F2013 mGLU~F 92 -9.57 66.86 -14.18 -9.54 66.84 -15.17 -8.26 65.03 -13.02 -7.90 64.85 -11.85 -9.61 65.68 -13.33 -10.59 64.66 -13.92 2 0 23.83-999 ?-999 ?-999 ? O4 SO4 F2013 mILE~F 93 -7.50 64.71 -14.06 -7.79 65.10 -14.93 -5.00 64.53 -13.60 -4.39 64.31 -12.54 -6.34 63.84 -13.89 -6.26 62.81 -15.05 3 0 23.20-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 94 -4.52 65.38 -14.50 -5.11 65.54 -15.30 -3.19 66.85 -12.99 -2.22 66.79 -12.23 -3.21 65.99 -14.27 -2.70 66.75 -15.52 3 0 21.42-999 ?-999 ?-999 ? O2 SO4 F2013 mPRO~F 95 -4.26 67.64 -12.73 -4.97 67.68 -13.43 -4.30 67.44 -10.22 -3.68 67.78 -9.21 -4.31 68.35 -11.45 -5.64 69.12 -11.53 3 0 18.80-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 96 -4.95 66.29 -10.30 -5.49 66.18 -11.14 -3.45 64.81 -9.04 -2.97 64.72 -7.92 -4.88 65.30 -9.24 -5.79 64.10 -9.53 3 0 18.31-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 97 -2.78 64.47 -10.14 -3.27 64.62 -11.00 -0.47 64.95 -9.49 0.31 64.64 -8.59 -1.45 63.92 -10.04 -0.99 63.41 -11.40 3 0 18.06-999 ?-999 ?-999 ? O2 SO4 F2013 mTHR~F 98 -0.55 66.17 -10.05 -1.20 66.22 -10.80 0.02 67.59 -8.12 0.98 67.73 -7.38 0.24 67.31 -9.60 -0.07 68.58 -10.44 2 0 15.71-999 ?-999 ?-999 ? O2 SO4 F2013 mSER~F 99 -1.24 67.65 -7.69 -1.92 67.36 -8.37 -1.15 67.08 -5.29 -0.58 67.47 -4.26 -1.59 68.09 -6.34 -3.09 68.43 -6.23 2 0 13.34-999 ?-999 ?-999 ? O2 SO4 F2013 mMETF 100 -1.38 65.79 -5.55 -1.91 65.62 -6.38 0.63 64.77 -4.49 1.11 64.52 -3.40 -0.87 64.75 -4.67 -1.28 63.37 -5.16 2 0 13.37-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 101 1.37 65.07 -5.56 0.85 65.28 -6.39 3.30 66.19 -4.58 4.11 65.96 -3.70 2.83 65.07 -5.51 3.41 65.24 -6.91 2 0 12.72-999 ?-999 ?-999 ? O2 SO4 F2013 mGLN~F 102 2.74 67.39 -4.78 2.08 67.39 -5.53 2.65 68.41 -2.53 3.43 68.75 -1.62 3.06 68.57 -3.99 2.42 69.83 -4.61 2 0 9.56-999 ?-999 ?-999 ? O2 SO4 F2013 mASN~F 103 1.46 67.88 -2.29 0.94 67.62 -3.11 1.79 66.68 -0.13 2.19 66.95 1.00 0.97 67.70 -0.92 -0.54 67.46 -0.88 2 0 8.28-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 104 2.07 65.55 -0.77 1.63 65.48 -1.67 4.34 64.98 0.10 4.91 64.57 1.14 2.94 64.50 -0.23 3.01 63.33 -1.20 3 0 9.67-999 ?-999 ?-999 ? O2 SO4 F2013 mASP~F 105 4.93 65.81 -0.75 4.40 66.04 -1.57 6.26 67.32 0.70 7.20 67.35 1.50 6.27 66.32 -0.46 6.96 66.85 -1.72 2 0 8.25-999 ?-999 ?-999 ? O2 SO4 F2013 mARG~F 106 5.19 68.10 0.80 4.56 67.99 0.02 4.77 68.28 3.24 5.26 68.74 4.27 4.92 69.01 1.90 3.68 69.85 1.57 2 0 -4.54-999 ?-999 ?-999 ? O2 SO4 F2013s mILE~F 107 4.10 67.13 3.22 3.74 66.91 2.31 5.23 65.61 4.85 5.56 65.59 6.03 3.91 66.28 4.41 2.79 65.25 4.16 3 0 6.56-999 ?-999 ?-999 ? O2 SO4 F2013 mLYS~F 108 6.00 65.12 3.88 5.62 65.24 2.97 8.35 65.46 4.64 9.17 65.10 5.48 7.28 64.48 4.15 7.77 63.72 2.92 2 0 8.69-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 109 8.35 66.69 4.12 7.69 66.82 3.37 8.91 68.13 6.06 9.80 68.49 6.83 9.24 67.74 4.62 9.20 68.97 3.72 2 0 6.77-999 ?-999 ?-999 ? O2 SO4 F2013 mARG~F 110 7.63 68.04 6.42 7.05 67.63 5.72 7.27 67.49 8.84 7.55 67.86 9.98 7.13 68.51 7.71 5.67 68.95 7.58 2 0 -5.90-999 ?-999 ?-999 ? O2 SO4 F2013s mPHE~F 111 7.09 66.21 8.52 6.98 66.06 7.53 8.15 64.09 9.35 8.39 63.27 10.25 7.06 65.14 9.53 5.68 64.47 9.55 3 0 9.48-999 ?-999 ?-999 ? O2 SO4 F2013 mGLY~F 112 8.82 64.13 8.20 8.52 64.85 7.57 9.33 61.86 7.45 8.17 61.78 7.05 9.90 63.19 7.92-999.99-999.99-999.99 1 0 11.37-999 ?-999 ?-999 ? CH3 ACY A2018 mSER~F 113 10.16 60.82 7.52 11.05 61.03 7.92 8.66 58.80 7.84 7.99 57.92 7.32 9.78 59.49 7.04 11.03 58.59 6.92 2 0 10.62-999 ?-999 ?-999 ? CH3 ACY F2016 mGLY~F 114 8.47 59.21 9.09 9.08 59.95 9.37 6.10 59.29 9.88 5.23 59.09 10.74 7.45 58.61 9.96-999.99-999.99-999.99 1 0 8.05-999 ?-999 ?-999 ? CH3 ACY F2016 mTYR~F 115 5.94 60.09 8.82 6.73 60.10 8.21 3.42 60.11 8.69 2.38 60.67 9.04 4.74 60.89 8.56 4.82 61.56 7.19 3 0 9.23-999 ?-999 ?-999 ? CH3 ACY F2016 mLEU~F 116 3.49 58.81 8.43 4.41 58.48 8.24 1.59 57.99 9.76 0.40 57.65 9.85 2.30 57.97 8.42 2.67 56.51 8.10 3 0 6.25-999 ?-999 ?-999 ? CH3 ACY F2016 mASP~F 117 2.34 58.33 10.82 3.28 58.59 10.61 0.68 59.37 12.31 -0.22 59.23 13.15 1.76 58.32 12.16 2.84 58.45 13.25 2 0 6.81-999 ?-999 ?-999 ? CH3 ACY F2016 mARG~F 118 0.77 60.42 11.49 1.57 60.42 10.89 -1.61 61.02 10.94 -2.61 61.71 11.11 -0.25 61.48 11.50 0.26 62.75 10.79 2 0 10.15-999 ?-999 ?-999 ? CH3 ACY F2016 mPHE~F 119 -1.65 59.86 10.28 -0.76 59.40 10.23 -3.58 58.27 10.56 -4.60 57.69 10.16 -2.90 59.32 9.70 -2.66 58.71 8.30 3 0 8.99-999 ?-999 ?-999 ? O ACY F2016 mLYS~F 120 -3.03 58.01 11.75 -2.26 58.60 11.99 -4.56 57.44 13.63 -4.75 58.66 13.80 -3.55 56.95 12.61 -2.38 56.23 13.29 2 0 -7.87-999 ?-999 ?-999 ? O ACY F2016s mGLY~F 121 -5.25 56.51 14.28 -5.13 55.58 13.93 -7.43 57.60 15.20 -8.05 58.06 16.16 -6.09 56.87 15.43-999.99-999.99-999.99 1 0 9.73-999 ?-999 ?-999 ? O4 SO4 D2002 mSER~F 122 -7.88 57.71 13.96 -7.20 57.63 13.23 -9.95 56.56 13.76 -9.25 55.54 13.68 -9.30 57.95 13.75 -9.57 58.73 12.46 2 0 12.56-999 ?-999 ?-999 ? O ACY F2014 mPRO~F 123 -11.28 56.48 13.89 -11.79 57.34 13.93 -12.11 54.55 12.57 -12.67 53.46 12.43 -11.86 55.15 13.96 -13.18 55.38 14.70 3 0 13.77-999 ?-999 ?-999 ? O ACY F2014 mASN~F 124 -11.69 55.28 11.55 -11.22 56.11 11.84 -10.79 53.99 9.66 -9.62 54.36 9.73 -11.90 54.90 10.14 -11.93 56.17 9.28 2 0 13.24-999 ?-999 ?-999 ? O ACY F2016 mVAL~F 125 -11.17 52.79 9.21 -12.16 52.66 9.23 -9.93 51.90 7.22 -8.80 51.62 6.77 -10.24 51.76 8.74 -10.80 50.31 9.04 3 0 11.06-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 126 -10.92 52.34 6.45 -11.75 52.56 6.97 -10.61 53.93 4.53 -11.10 54.85 5.19 -10.81 52.49 4.98 -12.03 51.85 4.32 3 0 12.53-999 ?-999 ?-999 ? O ACY F2016 mPRO~F 127 -9.90 54.15 3.40 -9.62 53.36 2.86 -10.85 56.32 2.66 -10.89 57.54 2.79 -9.61 55.55 3.05 -8.63 55.42 1.87 3 0 13.02-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 128 -11.87 55.61 2.20 -11.70 54.62 2.17 -14.16 56.28 2.88 -15.31 56.63 2.63 -13.12 56.20 1.76 -13.73 55.38 0.63 2 0 16.72-999 ?-999 ?-999 ? O ACY F2016 mASP~F 129 -13.78 55.96 4.11 -12.81 55.73 4.22 -15.28 57.37 5.47 -14.53 58.38 5.36 -14.76 55.94 5.19 -14.18 55.31 6.48 2 0 16.81-999 ?-999 ?-999 ? O ACY F2014 mVAL^F 130 -16.57 57.43 5.79 -17.05 56.56 5.69 -17.92 58.34 7.57 -18.74 57.40 7.68 -17.21 58.65 6.26 -18.17 59.26 5.21 3 0 14.13-999 ?-999 ?-999 ? O ACY F2014 mGLY^F 131 -17.56 59.10 8.60 -16.91 59.83 8.37 -18.26 60.22 10.63 -18.32 61.27 9.98 -18.07 58.89 9.93-999.99-999.99-999.99 1 0 11.49-999 ?-999 ?-999 ? O ACY F2014 mPHE^F 132 -18.33 60.17 11.96 -18.20 59.25 12.34 -17.34 61.87 13.50 -16.57 61.10 14.08 -18.58 61.35 12.77 -19.67 61.05 13.78 3 0 8.01-999 ?-999 ?-999 ? O ACY F2014 mSER~F 133 -17.18 63.19 13.49 -17.74 63.69 12.84 -16.71 63.58 15.83 -17.87 63.22 16.08 -16.23 63.80 14.38 -16.03 65.28 14.06 2 0 -4.77-999 ?-999 ?-999 ? O ACY F2014s mTHR~F 134 -15.80 63.81 16.75 -15.00 64.30 16.40 -15.92 64.68 19.02 -15.41 65.72 18.59 -15.91 63.42 18.13 -14.70 62.48 18.37 2 0 -4.53-999 ?-999 ?-999 ? O ACY F2014s mASP~F 135 -16.55 64.60 20.20 -17.16 63.82 20.29 -14.98 65.30 21.94 -14.26 64.42 21.51 -16.33 65.60 21.25 -17.48 65.63 22.29 2 0 3.95-999 ?-999 ?-999 ? OXT ACY F2014 mALA~F 136 -14.68 66.00 23.00 -15.40 66.65 23.26 -13.35 64.60 24.63 -12.32 64.32 25.25 -13.42 65.84 23.73 -13.12 67.11 24.52 2 0 4.70-999 ?-999 ?-999 ? O ACY B2017 mSER~F 137 -14.46 63.86 24.68 -15.17 64.18 24.05 -14.73 61.38 24.77 -15.02 60.31 25.33 -14.61 62.68 25.56 -15.82 62.88 26.48 2 0 7.39-999 ?-999 ?-999 ? O ACY B2017 mGLY~F 138 -14.50 61.49 23.47 -14.27 62.41 23.18 -15.97 60.05 22.09 -16.16 59.06 21.42 -14.56 60.37 22.57-999.99-999.99-999.99 1 0 9.18-999 ?-999 ?-999 ? O ACY B2017 mGLY~F 139 -16.96 60.88 22.44 -16.68 61.70 22.93 -18.76 61.28 20.82 -17.94 61.91 20.15 -18.35 60.55 22.09-999.99-999.99-999.99 1 0 8.70-999 ?-999 ?-999 ? OXT ACY F2014 mILE~F 140 -20.04 61.17 20.49 -20.55 60.52 21.06 -21.73 62.78 20.08 -22.47 62.31 20.93 -20.63 61.92 19.41 -21.15 60.96 18.27 3 0 7.44-999 ?-999 ?-999 ? OXT ACY F2014 mSER~F 141 -21.76 64.07 19.75 -21.02 64.34 19.14 -23.37 65.70 19.04 -22.86 65.50 17.93 -22.80 64.98 20.25 -22.21 66.00 21.22 2 0 6.64-999 ?-999 ?-999 ? OXT ACY F2014 mGLN~F 142 -24.39 66.54 19.23 -24.73 66.61 20.17 -24.02 68.38 17.61 -24.34 69.03 16.64 -24.93 67.29 18.11 -26.36 67.84 18.34 2 0 7.69-999 ?-999 ?-999 ? OXT ACY F2014 mGLU~F 143 -22.88 68.57 18.26 -22.80 68.05 19.12 -20.94 68.76 16.75 -20.19 69.43 16.05 -21.85 69.46 17.75 -20.99 70.04 18.88 2 0 -4.68-999 ?-999 ?-999 ? OXT ACY F2014s mSER~F 144 -20.99 67.42 16.72 -21.61 67.02 17.40 -20.60 66.84 14.32 -21.76 67.18 14.02 -20.20 66.63 15.78 -20.31 65.13 16.09 2 0 4.16-999 ?-999 ?-999 ? O ACY F2014 mGLY~F 145 -19.65 66.61 13.42 -18.75 66.41 13.82 -19.21 65.49 11.32 -19.12 64.41 11.88 -19.88 66.66 11.99-999.99-999.99-999.99 1 0 6.21-999 ?-999 ?-999 ? O ACY F2014 mLEU^F 146 -18.70 65.73 10.11 -18.77 66.69 9.84 -16.65 64.45 9.58 -15.83 65.37 9.59 -18.12 64.70 9.28 -18.24 65.13 7.81 3 0 8.50-999 ?-999 ?-999 ? O ACY F2014 mLEU^F 147 -16.32 63.17 9.77 -17.10 62.56 9.87 -14.66 61.75 8.66 -15.16 60.62 8.63 -14.95 62.73 9.81 -14.63 62.11 11.18 3 0 8.91-999 ?-999 ?-999 ? O ACY F2014 mVAL^F 148 -13.81 62.19 7.73 -13.30 63.01 7.96 -12.26 60.92 6.33 -11.27 61.57 6.69 -13.66 61.49 6.47 -14.04 62.48 5.30 3 0 12.58-999 ?-999 ?-999 ? O ACY F2014 mSER~F 149 -12.16 59.69 5.82 -13.04 59.26 5.63 -10.02 58.99 6.87 -10.53 58.88 7.98 -10.86 59.06 5.59 -10.10 59.80 4.48 2 0 14.63-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 150 -8.70 59.07 6.70 -8.41 59.29 5.77 -7.50 60.14 8.61 -6.36 60.60 8.71 -7.79 58.85 7.82 -6.51 58.19 7.31 3 0 11.67-999 ?-999 ?-999 ? O ACY F2016 mGLY~F 151 -8.56 60.71 9.16 -9.42 60.23 9.02 -8.80 63.28 9.26 -8.53 64.35 9.86 -8.42 61.96 9.91-999.99-999.99-999.99 1 0 12.16-999 ?-999 ?-999 ? O ACY F2014 mVAL^F 152 -9.41 63.26 8.06 -9.47 62.35 7.64 -11.22 65.00 8.20 -12.35 64.63 7.87 -9.95 64.52 7.47 -10.17 64.47 5.92 3 0 11.96-999 ?-999 ?-999 ? O ACY F2014 mASN^F 153 -11.01 65.87 9.17 -10.06 66.15 9.26 -12.71 67.61 9.41 -12.23 68.74 9.58 -12.07 66.37 10.02 -11.50 66.68 11.41 2 0 8.34-999 ?-999 ?-999 ? O ACY F2014 mLEU~F 154 -13.81 67.39 8.71 -14.15 66.45 8.74 -15.18 69.44 8.87 -15.25 70.62 8.56 -14.45 68.44 7.95 -15.39 67.84 6.89 3 0 9.28-999 ?-999 ?-999 ? O ACY F2014 mARG~F 155 -15.70 68.94 10.00 -15.53 67.96 10.09 -15.58 70.81 11.59 -16.03 71.91 11.89 -16.44 69.71 11.00 -16.88 68.79 12.14 2 0 6.27-999 ?-999 ?-999 ? CH3 ACY F2014 mTHR~F 156 -14.31 70.47 11.72 -14.06 69.61 11.27 -12.55 72.13 11.48 -11.93 73.11 11.89 -13.38 71.26 12.44 -12.57 70.25 13.26 2 0 6.00-999 ?-999 ?-999 ? CH3 ACY F2014 mLEU~F 157 -12.56 71.76 10.21 -13.14 70.97 10.02 -12.27 73.87 8.96 -13.48 74.15 8.87 -11.79 72.44 9.18 -11.85 71.63 7.89 3 0 9.77-999 ?-999 ?-999 ? CH3 ACY F2014 mTHR~F 158 -11.32 74.79 8.89 -10.40 74.41 8.92 -11.89 76.57 7.30 -11.23 76.02 6.41 -11.61 76.21 8.77 -10.40 77.00 9.32 2 0 11.65-999 ?-999 ?-999 ? CH3 ACY F2014 mPRO~F 159 -12.87 77.48 7.04 -13.39 77.81 7.83 -11.87 78.50 5.00 -11.71 78.40 3.78 -13.12 77.92 5.66 -14.20 79.00 5.81 3 0 14.43-999 ?-999 ?-999 ? CH3 ACY F2014 mGLY~F 160 -10.99 79.10 5.81 -11.29 79.14 6.76 -8.70 78.58 4.95 -8.16 78.60 3.85 -9.72 79.64 5.34-999.99-999.99-999.99 1 0 13.87-999 ?-999 ?-999 ? O4 SO4 F2013 mTHR~F 161 -8.43 77.65 5.87 -8.94 77.77 6.72 -7.98 75.59 4.56 -7.18 74.91 3.91 -7.47 76.57 5.61 -6.98 75.88 6.92 2 0 10.88-999 ?-999 ?-999 ? O4 SO4 F2013 mTRP~F 162 -9.30 75.56 4.37 -9.81 76.05 5.08 -9.55 75.53 1.91 -9.22 74.83 0.94 -9.92 74.88 3.24 -11.44 74.85 3.43 3 0 13.19-999 ?-999 ?-999 ? O4 SO4 F2013 mGLN~F 163 -9.60 76.85 1.86 -9.89 77.29 2.71 -7.75 77.52 0.33 -7.34 77.72 -0.82 -9.26 77.59 0.64 -9.74 79.04 0.72 2 0 13.42-999 ?-999 ?-999 ? O4 SO4 F2013 mALA~F 164 -6.95 77.23 1.36 -7.44 77.15 2.23 -5.07 75.64 0.77 -3.89 75.41 0.47 -5.50 77.05 1.21 -4.80 77.42 2.51 2 0 9.67-999 ?-999 ?-999 ? O4 SO4 F2013 mMETF 165 -6.02 74.69 0.76 -6.92 75.00 1.06 -5.57 73.23 -1.18 -6.35 73.81 -1.93 -5.73 73.33 0.33 -6.83 72.39 0.81 2 0 10.00-999 ?-999 ?-999 ? O4 SO4 F2013 mTHR~F 166 -4.55 72.51 -1.64 -3.94 72.18 -0.92 -5.11 70.93 -3.46 -4.72 69.82 -3.07 -4.37 72.24 -3.07 -2.88 72.15 -3.42 2 0 11.08-999 ?-999 ?-999 ? O4 SO4 F2013 mLEU~F 167 -6.19 71.10 -4.23 -6.26 72.01 -4.62 -7.83 70.23 -5.84 -8.24 71.35 -6.16 -7.16 70.04 -4.47 -8.19 70.08 -3.36 3 0 14.55-999 ?-999 ?-999 ? O4 SO4 F2013 mPRO~F 168 -7.93 69.15 -6.66 -7.48 68.31 -6.35 -10.11 69.73 -7.68 -10.69 69.42 -6.63 -8.67 69.29 -7.92 -8.64 67.88 -8.53 3 0 18.10-999 ?-999 ?-999 ? O4 SO4 F2013 mGLU~F 169 -10.69 70.42 -8.66 -10.15 70.47 -9.50 -13.16 70.10 -8.14 -14.06 70.50 -7.39 -12.00 71.05 -8.50 -12.35 71.93 -9.71 2 0 20.42-999 ?-999 ?-999 ? O4 SO4 F2013 mASP~F 170 -13.14 68.87 -8.65 -12.34 68.66 -9.21 -14.30 67.41 -6.93 -15.38 67.19 -6.39 -14.25 67.92 -8.38 -14.23 66.75 -9.36 2 0 22.79-999 ?-999 ?-999 ? O4 SO4 F2013 mILE~F 171 -13.13 67.23 -6.32 -12.34 67.35 -6.93 -13.38 68.09 -4.03 -14.11 67.96 -3.04 -13.02 66.89 -4.90 -11.62 66.31 -4.55 3 0 20.36-999 ?-999 ?-999 ? O4 SO4 F2013 mLYS~F 172 -12.88 69.25 -4.40 -12.22 69.18 -5.15 -14.79 70.74 -3.77 -15.37 71.15 -2.76 -13.26 70.52 -3.75 -12.50 71.69 -4.40 2 0 18.93-999 ?-999 ?-999 ? O4 SO4 F2013 mALA~F 173 -15.44 70.45 -4.89 -14.84 70.11 -5.62 -17.70 69.58 -4.23 -18.81 69.89 -3.75 -16.89 70.60 -5.04 -17.28 70.55 -6.52 2 0 22.23-999 ?-999 ?-999 ? O ACY F2014 mLEU~F 174 -17.16 68.38 -4.11 -16.27 68.30 -4.57 -17.76 67.45 -1.88 -18.70 67.12 -1.18 -17.80 67.27 -3.39 -17.09 65.96 -3.75 3 0 20.45-999 ?-999 ?-999 ? O ACY F2014 mVAL~F 175 -16.64 67.97 -1.39 -16.05 68.39 -2.07 -16.59 69.27 0.73 -16.85 69.32 1.94 -16.34 67.93 0.04 -14.90 67.42 0.23 3 0 16.97-999 ?-999 ?-999 ? O ACY F2014 mGLY~F 176 -16.55 70.35 -0.06 -16.36 70.14 -1.02 -18.02 71.94 1.24 -17.97 72.65 2.23 -16.76 71.71 0.42-999.99-999.99-999.99 1 0 16.89-999 ?-999 ?-999 ? CH3 ACY F2014 mPRO~F 177 -19.16 71.35 0.80 -19.08 70.84 -0.05 -20.42 70.91 2.99 -21.23 71.34 3.83 -20.42 71.47 1.55 -21.43 70.70 0.66 3 0 16.15-999 ?-999 ?-999 ? CH3 ACY F2014 mGLY~F 178 -19.52 69.98 3.27 -18.98 69.69 2.48 -18.50 70.27 5.57 -18.52 70.05 6.77 -19.37 69.44 4.63-999.99-999.99-999.99 1 0 12.83-999 ?-999 ?-999 ? O ACY F2014 mVAL~F 179 -17.74 71.23 5.03 -17.88 71.37 4.05 -17.55 72.73 6.97 -18.38 73.57 6.70 -16.79 72.00 5.86 -15.94 72.99 5.02 3 0 11.53-999 ?-999 ?-999 ? CH3 ACY F2014 mGLY~F 180 -17.24 72.40 8.22 -16.51 71.71 8.29 -19.36 72.57 9.60 -20.02 73.08 10.48 -17.92 73.00 9.37-999.99-999.99-999.99 1 0 8.45-999 ?-999 ?-999 ? CH3 ACY F2014 mLEU~F 181 -19.84 71.58 8.84 -19.18 71.14 8.25 -21.61 70.40 10.18 -21.00 69.35 10.42 -21.27 71.24 8.93 -21.75 70.58 7.63 3 0 9.50-999 ?-999 ?-999 ? CH3 ACY F2014 mARG~F 182 -22.59 70.87 10.95 -22.95 71.75 10.64 -24.04 69.04 11.75 -24.73 69.12 10.74 -23.09 70.16 12.13 -23.83 71.12 13.05 2 0 8.10-999 ?-999 ?-999 ? CH3 ACY F2014 mLEU~F 183 -24.10 68.00 12.58 -23.55 68.08 13.41 -26.47 67.08 12.30 -27.26 66.28 11.78 -24.94 66.84 12.23 -24.53 65.57 12.98 3 0 9.84-999 ?-999 ?-999 ? O ACY F2014 mASP~F 184 -26.88 68.18 12.93 -26.16 68.72 13.35 -28.68 69.53 11.88 -29.82 69.97 11.84 -28.29 68.52 12.96 -28.74 68.96 14.37 2 0 12.36-999 ?-999 ?-999 ? CH3 ACY F2014 mALA~F 185 -27.74 69.86 10.99 -26.83 69.51 11.21 -29.02 70.00 8.86 -29.01 68.77 8.72 -28.03 70.68 9.81 -26.74 71.06 9.07 2 0 13.47-999 ?-999 ?-999 ? CH3 ACY F2014 mPRO~F 186 -29.89 70.80 8.19 -29.76 71.78 8.31 -30.35 69.48 6.12 -30.96 68.54 5.60 -30.93 70.19 7.34 -31.80 71.38 6.95 3 0 17.24-999 ?-999 ?-999 ? CH3 ACY F2014 mASN~F 187 -29.17 69.90 5.68 -28.80 70.69 6.16 -27.44 68.13 4.92 -26.79 67.55 4.02 -28.51 69.21 4.56 -27.99 70.22 3.52 2 0 17.28-999 ?-999 ?-999 ? CH3 ACY F2014 mPHE~F 188 -27.30 67.83 6.21 -27.97 68.27 6.82 -26.34 65.50 6.09 -25.33 64.95 5.64 -26.24 66.91 6.67 -26.14 66.86 8.21 3 0 14.29-999 ?-999 ?-999 ? O ACY F2014 mSER~F 189 -27.54 64.92 6.13 -28.27 65.48 6.53 -27.41 63.51 4.12 -26.69 62.60 3.68 -27.75 63.58 5.60 -29.19 63.12 5.78 2 0 16.63-999 ?-999 ?-999 ? O ACY F2014 mASP~F 190 -27.95 64.47 3.36 -28.59 65.08 3.83 -26.09 64.74 1.73 -25.54 64.05 0.88 -27.60 64.60 1.95 -28.35 65.78 1.32 2 0 19.04-999 ?-999 ?-999 ? O ACY F2014 mVAL~F 191 -25.42 65.61 2.50 -26.00 66.06 3.18 -23.13 64.69 2.78 -22.21 64.28 2.08 -23.98 65.88 2.33 -23.50 67.23 3.03 3 0 16.62-999 ?-999 ?-999 ? O ACY F2014 mPHE~F 192 -23.49 64.12 3.92 -24.21 64.62 4.41 -22.85 61.83 3.32 -21.82 61.20 3.07 -22.88 62.90 4.43 -23.68 62.40 5.65 3 0 14.97-999 ?-999 ?-999 ? O ACY F2014 mASN~F 193 -23.98 61.67 2.66 -24.69 62.33 2.88 -23.67 60.81 0.26 -23.23 59.85 -0.40 -24.13 60.59 1.69 -25.51 59.96 1.81 2 0 18.61-999 ?-999 ?-999 ? O ACY F2014 mTHR~F 194 -23.70 62.07 -0.17 -24.25 62.66 0.41 -21.49 62.26 -1.30 -20.89 61.77 -2.26 -22.99 62.55 -1.37 -23.15 64.09 -1.54 2 0 20.21-999 ?-999 ?-999 ? O ACY F2014 mILE~F 195 -20.89 62.61 -0.17 -21.52 62.97 0.52 -19.09 61.01 0.06 -18.19 60.56 -0.65 -19.44 62.48 0.03 -18.94 63.23 1.31 3 0 18.05-999 ?-999 ?-999 ? O ACY F2014 mLYS~F 196 -19.84 60.26 0.85 -20.53 60.76 1.37 -19.72 58.18 -0.44 -18.80 57.45 -0.81 -19.67 58.85 0.93 -20.77 58.28 1.80 2 0 18.68-999 ?-999 ?-999 ? O ACY F2014 mSER~F 197 -20.78 58.44 -1.18 -21.42 59.08 -0.75 -20.01 58.31 -3.54 -19.64 57.54 -4.42 -20.99 57.83 -2.49 -22.41 58.10 -2.97 2 0 22.37-999 ?-999 ?-999 ? O ACY F2014 mGLY~F 198 -19.60 59.58 -3.45 -20.00 60.06 -2.67 -17.20 59.82 -4.21 -16.39 59.99 -5.15 -18.67 60.21 -4.38-999.99-999.99-999.99 1 0 22.80-999 ?-999 ?-999 ? O ACY F2014 mLEU~F 199 -16.82 59.29 -3.05 -17.56 59.07 -2.42 -14.91 57.78 -3.40 -15.64 56.78 -3.43 -15.40 59.08 -2.79 -15.05 59.13 -1.30 3 0 21.65-999 ?-999 ?-999 ? O ACY F2014 mARG~F 200 -13.67 57.81 -3.88 -13.27 58.73 -3.96 -11.66 56.51 -3.54 -11.21 57.50 -2.99 -12.98 56.58 -4.26 -12.84 56.46 -5.79 2 0 20.25-999 ?-999 ?-999 ? O ACY F2016 mTYR~F 201 -11.06 55.31 -3.52 -11.55 54.61 -4.04 -8.79 56.09 -3.19 -8.17 56.71 -2.33 -9.82 55.04 -2.82 -9.35 53.63 -3.23 3 0 16.75-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 202 -8.66 56.29 -4.49 -9.31 55.75 -5.03 -7.94 58.68 -4.79 -6.99 59.44 -4.51 -7.70 57.18 -5.11 -7.75 56.84 -6.61 2 0 17.99-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 203 -9.20 59.11 -4.80 -9.86 58.38 -5.00 -9.68 60.84 -3.04 -9.48 61.99 -2.63 -9.57 60.51 -4.54 -10.90 60.89 -5.19 2 0 19.85-999 ?-999 ?-999 ? O ACY F2016 mALA~F 204 -10.03 59.83 -2.23 -10.38 59.04 -2.73 -8.46 60.14 -0.33 -8.21 60.90 0.60 -9.91 59.90 -0.75 -10.44 58.65 -0.12 2 0 17.25-999 ?-999 ?-999 ? O ACY F2016 mVAL~F 205 -7.51 59.47 -0.99 -7.83 58.85 -1.70 -5.66 61.11 -1.07 -4.89 61.74 -0.37 -6.10 59.69 -0.65 -5.16 58.61 -1.23 3 0 15.00-999 ?-999 ?-999 ? O ACY F2016 mTHR~F 206 -6.17 61.59 -2.21 -6.72 60.92 -2.72 -6.40 64.01 -1.62 -5.67 64.95 -1.31 -5.93 62.98 -2.68 -6.61 63.26 -4.05 2 0 16.14-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 207 -7.61 63.81 -1.10 -8.09 63.02 -1.47 -7.33 64.61 1.18 -7.02 65.67 1.76 -8.18 64.67 -0.08 -9.63 64.24 0.24 3 0 15.83-999 ?-999 ?-999 ? O4 SO4 F2013 mLEU~F 208 -6.95 63.39 1.57 -7.25 62.65 0.96 -4.86 63.95 2.80 -4.53 64.59 3.79 -6.16 63.14 2.78 -5.85 61.65 2.94 3 0 14.64-999 ?-999 ?-999 ? O2 SO4 F2013 mLEU~F 209 -4.14 63.89 1.69 -4.54 63.32 0.97 -3.06 66.10 1.46 -2.25 66.84 1.99 -2.87 64.58 1.55 -2.13 64.06 0.31 3 0 11.55-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 210 -4.11 66.56 0.79 -4.68 65.85 0.37 -4.59 68.64 2.08 -4.01 69.68 2.40 -4.39 68.00 0.71 -5.61 68.26 -0.19 2 0 10.81-999 ?-999 ?-999 ? O4 SO4 F2013 mTYR~F 211 -5.48 68.02 2.86 -5.92 67.25 2.39 -4.55 68.36 5.10 -4.17 69.38 5.67 -5.80 68.38 4.23 -6.82 67.38 4.75 3 0 10.95-999 ?-999 ?-999 ? O4 SO4 F2013 mPHE~F 212 -3.88 67.21 5.16 -4.23 66.49 4.56 -1.51 67.86 5.65 -0.59 68.04 6.44 -2.73 67.06 6.05 -2.38 65.58 6.28 3 0 9.54-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 213 -1.49 68.35 4.41 -2.23 68.01 3.83 -0.79 70.69 4.49 0.12 71.47 4.76 -0.47 69.28 3.98 -0.35 69.28 2.45 2 0 6.29-999 ?-999 ?-999 ? O2 SO4 F2013 mALA~F 214 -2.08 71.02 4.60 -2.72 70.27 4.47 -2.66 72.65 6.38 -2.43 73.77 6.88 -2.48 72.39 4.88 -3.76 72.71 4.14 2 0 6.09-999 ?-999 ?-999 ? O4 SO4 F2013 mILE~F 215 -3.04 71.60 7.09 -2.84 70.72 6.65 -2.70 72.10 9.49 -3.11 72.72 10.48 -3.68 71.72 8.38 -4.50 70.43 8.66 3 0 8.32-999 ?-999 ?-999 ? O4 SO4 F2013 mGLY~F 216 -1.42 71.77 9.31 -1.22 71.34 8.43 -0.47 71.00 11.45 0.03 71.23 12.56 -0.41 72.03 10.32-999.99-999.99-999.99 1 0 6.51-999 ?-999 ?-999 ? O3 SO4 F2013 mILE~G 4 51.47 101.68 19.00 52.19 101.71 18.30 49.12 100.96 19.57 48.92 100.73 18.37 50.41 101.64 20.04 50.10 103.06 20.62 3 0 31.22-999 ?-999 ?-999 ? O1 SO4 G2011 mASN~G 5 48.27 100.60 20.54 48.60 100.82 21.46 46.02 100.32 21.39 46.44 100.83 22.43 46.99 99.94 20.28 47.15 98.42 20.13 2 0 30.36-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 6 44.73 100.08 21.16 44.53 99.56 20.33 43.66 99.78 23.42 43.28 100.33 24.46 43.72 100.57 22.09 42.31 100.74 21.39 3 0 27.76-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 7 44.07 98.51 23.39 44.40 98.19 22.50 45.07 98.13 25.61 44.76 98.29 26.80 44.02 97.68 24.59 44.23 96.21 24.27 3 0 26.55-999 ?-999 ?-999 ? O1 SO4 G2011 mGLN~G 8 46.30 98.35 25.15 46.38 98.21 24.16 47.61 100.28 26.13 48.22 100.73 27.09 47.42 98.77 26.00 48.72 98.14 25.50 2 0 25.77-999 ?-999 ?-999 ? O1 SO4 G2011 mASN~G 9 47.15 101.05 25.14 46.74 100.53 24.39 45.85 103.16 24.93 45.64 103.88 23.93 47.24 102.51 25.15 48.24 102.99 24.09 2 0 25.27-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 10 44.88 102.89 25.83 45.14 102.34 26.62 43.47 104.96 25.53 42.82 105.50 24.66 43.52 103.43 25.59 42.71 102.90 26.79 3 0 23.66-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 11 44.20 105.63 26.41 44.70 105.05 27.06 44.80 107.65 25.15 44.20 108.52 24.54 44.24 107.09 26.43-999.99-999.99-999.99 1 0 22.46-999 ?-999 ?-999 ? O1 SO4 G2011 mGLN~G 12 45.94 107.12 24.72 46.27 106.35 25.26 45.78 107.43 22.29 45.59 108.35 21.51 46.62 107.65 23.54 48.02 107.03 23.40 2 0 25.85-999 ?-999 ?-999 ? O1 SO4 G2011 mSER~G 13 45.25 106.21 22.13 45.51 105.58 22.87 43.19 106.74 20.89 42.97 107.39 19.86 44.39 105.83 21.00 43.95 104.38 21.11 2 0 27.89-999 ?-999 ?-999 ? O1 SO4 G2011 mLEU~G 14 42.42 106.80 21.96 42.73 106.23 22.71 41.50 109.15 21.91 40.78 109.86 21.21 41.22 107.64 21.99 40.42 107.32 23.24 3 0 26.31-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 15 42.53 109.63 22.61 42.88 108.96 23.28 43.32 111.33 20.96 42.95 112.42 20.52 43.10 110.97 22.44 44.41 111.10 23.20 2 0 26.19-999 ?-999 ?-999 ? O1 SO4 G2011 mASN~G 16 43.91 110.41 20.22 44.12 109.56 20.71 42.95 110.87 17.99 42.89 111.81 17.17 44.22 110.61 18.80 44.99 109.40 18.25 2 0 29.92-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 17 41.95 110.01 18.20 42.18 109.29 18.85 39.97 111.44 17.92 39.51 112.15 17.06 40.64 110.12 17.54 39.72 108.93 17.92 3 0 30.73-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 18 39.97 111.76 19.22 40.43 111.10 19.81 40.07 114.28 19.33 39.48 115.36 19.25 39.33 112.99 19.71 39.04 112.90 21.23 3 0 28.79-999 ?-999 ?-999 ? O1 SO4 G2011 mLYS~G 19 41.37 114.17 19.08 41.75 113.26 19.29 41.69 115.60 17.13 41.60 116.76 16.73 42.15 115.28 18.55 43.63 114.88 18.56 2 0 30.53-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 20 41.39 114.53 16.38 41.63 113.66 16.80 39.43 115.33 15.10 39.17 116.20 14.27 40.77 114.63 15.06-999.99-999.99-999.99 1 0 33.70-999 ?-999 ?-999 ? O1 SO4 G2011 mPHE~G 21 38.57 114.98 16.06 38.89 114.22 16.62 37.46 117.15 16.61 36.82 118.02 16.02 37.27 115.68 16.24 36.39 115.00 17.31 3 0 32.73-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 22 38.33 117.41 17.57 38.79 116.60 17.94 39.13 119.69 16.95 38.90 120.89 17.01 38.59 118.76 18.05 39.53 118.74 19.25 2 0 31.76-999 ?-999 ?-999 ? O1 SO4 G2011 mARG~G 23 39.81 119.13 15.94 39.97 118.14 16.05 39.14 120.25 13.80 39.09 121.37 13.30 40.27 119.89 14.79 41.40 119.17 14.08 2 0 35.24-999 ?-999 ?-999 ? O1 SO4 G2011 mGLN~G 24 38.26 119.29 13.53 38.53 118.38 13.86 36.27 120.72 13.46 35.90 121.67 12.77 37.00 119.53 12.82 36.10 118.29 12.90 2 0 37.02-999 ?-999 ?-999 ? O1 SO4 G2011 mCSS~G 25 36.08 120.64 14.77 36.48 119.82 15.18 35.99 123.04 15.49 35.29 124.05 15.35 35.37 121.65 15.56 35.32 121.21 17.03 2 0 35.11-999 ?-999 ?-999 ? O2 SO4 G2011 mASN~G 26 37.32 123.08 15.63 37.74 122.18 15.69 39.56 124.00 15.71 40.06 123.57 16.75 38.07 124.32 15.67 37.68 125.16 16.90 2 0 35.95-999 ?-999 ?-999 ? O2 SO4 G2011 mPRO~G 27 40.28 124.22 14.58 39.75 124.50 13.78 42.46 124.94 15.58 43.59 124.65 15.97 41.73 124.03 14.57 42.12 124.40 13.14 3 0 37.04-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 28 41.80 126.02 16.00 40.90 126.14 15.58 42.19 126.53 18.44 42.80 127.12 19.33 42.35 126.95 16.99-999.99-999.99-999.99 1 0 36.27-999 ?-999 ?-999 ? O2 SO4 G2011 mPHE~G 29 41.35 125.52 18.68 40.86 125.19 17.87 42.42 124.17 20.43 42.88 123.29 19.69 41.17 124.95 20.02 39.93 124.04 20.04 3 0 32.53-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL~G 30 42.96 124.49 21.60 42.47 125.20 22.11 43.81 122.49 22.75 43.27 122.46 23.86 44.17 123.82 22.08 45.00 124.72 23.04 3 0 30.62-999 ?-999 ?-999 ? O1 SO4 G2011 mPHE~G 31 44.09 121.40 22.05 44.54 121.57 21.17 44.59 119.74 23.79 45.81 119.78 23.76 43.77 120.07 22.53 43.98 119.02 21.44 3 0 28.48-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 32 43.92 119.42 24.91 42.92 119.43 24.83 45.14 117.63 26.14 44.54 116.77 26.79 44.66 119.09 26.15 43.64 119.34 27.25 3 0 25.04-999 ?-999 ?-999 ? O1 SO4 G2011 mGLU~G 33 46.21 117.36 25.40 46.71 118.17 25.09 47.13 115.20 26.27 46.71 114.05 26.50 46.59 115.98 25.08 47.57 115.90 23.91 2 0 25.42-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 34 48.01 115.83 27.05 48.25 116.75 26.73 47.49 114.70 29.18 47.51 113.53 29.62 48.58 115.19 28.25 49.53 116.15 29.00 2 0 23.10-999 ?-999 ?-999 ? O1 SO4 G2011 mGLN~G 35 46.55 115.59 29.47 46.62 116.45 28.97 44.52 114.30 29.94 43.96 113.53 30.72 45.52 115.31 30.45 44.78 116.58 30.85 2 0 20.05-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 36 44.28 114.31 28.64 44.81 114.98 28.12 43.83 111.96 28.00 43.06 111.02 28.19 43.33 113.41 28.05 42.92 113.92 26.66 2 0 21.15-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 37 45.12 111.79 27.71 45.61 112.63 27.48 45.77 109.93 29.18 45.37 108.79 29.42 45.74 110.47 27.73 47.18 110.48 27.15 3 0 21.64-999 ?-999 ?-999 ? O1 SO4 G2011 mGLU~G 38 46.25 110.74 30.11 46.58 111.62 29.76 44.94 109.94 32.08 44.85 108.91 32.74 46.30 110.36 31.53 46.91 111.47 32.41 2 0 18.31-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 39 43.90 110.73 31.82 44.16 111.54 31.29 41.97 109.13 31.68 41.45 108.30 32.42 42.52 110.43 32.25 41.59 111.61 31.93 2 0 16.43-999 ?-999 ?-999 ? O1 SO4 G2011 mTRP~G 40 42.11 108.93 30.38 42.62 109.65 29.90 42.43 106.50 29.91 42.03 105.40 29.51 41.56 107.74 29.75 41.19 108.00 28.28 3 0 18.65-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 41 43.58 106.67 30.54 43.81 107.63 30.70 44.14 105.09 32.41 44.56 104.00 32.81 44.44 105.57 30.97 45.90 106.03 30.91 2 0 18.36-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 42 43.41 105.89 33.17 43.11 106.72 32.70 42.51 104.16 34.78 43.02 103.41 35.62 43.08 105.58 34.58 42.13 106.66 35.20 3 0 14.58-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 43 41.46 103.78 34.02 41.08 104.43 33.37 42.08 101.34 34.05 42.11 100.38 34.84 40.98 102.41 34.23 39.87 102.28 33.18 3 0 15.46-999 ?-999 ?-999 ? O1 SO4 G2011 mLEU~G 44 42.99 101.51 33.08 42.87 102.34 32.52 45.13 100.54 34.02 45.65 99.48 34.38 44.06 100.53 32.89 44.70 100.63 31.48 3 0 18.10-999 ?-999 ?-999 ? O1 SO4 G2011 mARG~G 45 45.46 101.72 34.56 44.99 102.51 34.16 45.90 101.15 36.94 46.67 100.56 37.70 46.43 101.79 35.66 46.90 103.23 35.94 2 0 16.18-999 ?-999 ?-999 ? O1 SO4 G2011 mLEU~G 46 44.58 101.27 37.18 44.09 101.83 36.51 43.88 99.12 38.13 43.95 98.36 39.12 43.94 100.63 38.32 42.54 101.19 38.56 3 0 13.72-999 ?-999 ?-999 ? O1 SO4 G2011 mHIS~G 47 43.77 98.71 36.86 43.85 99.45 36.20 44.47 96.78 35.36 43.98 96.39 34.30 43.56 97.31 36.49 42.08 97.04 36.16 3 0 17.00-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 48 45.79 96.69 35.62 46.09 96.95 36.54 46.43 94.77 34.14 46.86 94.38 33.07 46.68 96.22 34.56 48.08 96.36 35.18 3 0 20.07-999 ?-999 ?-999 ? O1 SO4 G2011 mGLU~G 49 45.75 93.99 34.99 45.56 94.43 35.87 44.33 92.57 33.51 44.00 91.47 33.05 45.31 92.61 34.65 44.61 91.87 35.80 2 0 22.00-999 ?-999 ?-999 ? O1 SO4 G2011 mPHE~G 50 43.79 93.72 33.11 44.05 94.52 33.66 43.66 93.19 30.75 43.06 92.55 29.90 42.91 93.78 31.94 42.40 95.20 31.64 3 0 22.43-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 51 44.97 93.43 30.70 45.28 94.06 31.41 46.88 91.95 30.44 47.99 92.39 30.70 45.87 92.82 29.71 46.64 93.89 28.88 3 0 25.35-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 52 46.50 90.70 30.76 45.63 90.41 30.37 48.71 89.65 31.09 48.87 89.36 29.91 47.31 89.85 31.64 46.56 88.51 31.65 3 0 26.47-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 53 49.73 89.82 31.94 49.45 90.09 32.86 51.49 90.30 30.22 52.39 89.84 29.52 51.13 89.63 31.53-999.99-999.99-999.99 1 0 28.14-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 54 50.77 91.37 29.88 50.04 91.58 30.53 50.63 91.53 27.33 50.97 92.09 26.28 51.03 92.14 28.67-999.99-999.99-999.99 1 0 28.33-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 55 49.90 90.42 27.38 49.71 90.10 28.30 48.00 90.20 25.83 47.07 89.96 26.60 49.42 89.74 26.17 49.46 88.22 26.40 2 0 30.91-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 56 47.83 90.85 24.67 48.65 90.95 24.12 45.54 90.25 23.85 44.31 90.46 23.79 46.49 91.36 24.29 46.53 92.53 23.23 3 0 30.49-999 ?-999 ?-999 ? O1 SO4 G2011 mSER~G 57 46.10 89.08 23.57 47.09 89.06 23.65 44.44 87.41 24.35 43.43 86.72 24.14 45.29 87.92 23.18 46.18 86.81 22.63 2 0 30.96-999 ?-999 ?-999 ? CH3 ACY C2019 mLYS~G 58 44.86 87.76 25.57 45.68 88.33 25.57 43.42 88.51 27.45 43.03 88.44 28.62 44.18 87.34 26.80 45.20 86.73 27.77 2 0 28.47-999 ?-999 ?-999 ? CH3 ACY C2019 mALA~G 59 43.21 89.57 26.68 43.55 89.48 25.75 41.16 90.42 27.79 40.39 89.68 27.19 42.52 90.77 27.20 42.39 91.82 26.12 2 0 27.85-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 60 40.90 90.90 28.99 41.61 91.49 29.40 38.49 91.17 28.80 38.55 92.31 28.32 39.64 90.57 29.63 39.64 90.90 31.13 2 0 24.86-999 ?-999 ?-999 ? O ACY C2019 mGLN~G 61 37.48 90.33 28.58 37.55 89.52 29.17 35.60 91.80 27.86 35.31 92.52 26.91 36.39 90.51 27.62 35.49 89.27 27.61 2 0 22.82-999 ?-999 ?-999 ? O ACY C2019 mGLN~G 62 35.28 92.11 29.11 35.66 91.48 29.80 35.11 94.58 29.10 34.47 95.51 28.63 34.43 93.27 29.42 33.99 93.27 30.90 2 0 22.27-999 ?-999 ?-999 ? O ACY C2019 mTYR~G 63 36.40 94.65 29.40 36.74 93.84 29.88 37.27 96.01 27.53 37.02 97.14 27.07 37.26 95.78 29.05 38.67 95.51 29.58 3 0 23.15-999 ?-999 ?-999 ? O1 SO4 G2011 mSER~G 64 37.49 94.94 26.77 37.67 94.11 27.30 36.15 95.53 24.74 36.13 96.37 23.84 37.48 95.01 25.30 37.83 93.64 24.69 2 0 26.70-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 65 35.03 95.02 25.28 35.22 94.33 25.98 33.46 96.94 25.09 32.85 97.60 24.26 33.67 95.44 24.90 32.62 94.60 25.67 2 0 24.90-999 ?-999 ?-999 ? O ACY C2019 mLEU~G 66 33.99 97.46 26.19 34.40 96.78 26.79 34.73 99.71 25.45 34.27 100.79 25.07 33.99 98.89 26.49 34.63 99.10 27.86 3 0 24.30-999 ?-999 ?-999 ? O1 SO4 G2011 mLEU~G 67 35.88 99.21 25.02 36.14 98.35 25.47 36.02 99.76 22.62 36.08 100.73 21.87 36.68 99.84 24.00 38.09 99.23 23.97 3 0 25.85-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 68 35.38 98.62 22.31 35.51 97.90 23.00 33.37 99.35 21.10 32.95 99.82 20.05 34.58 98.43 21.09 34.15 96.98 20.93 2 0 29.25-999 ?-999 ?-999 ? O ACY C2019 mGLN~G 69 32.83 99.64 22.28 33.21 99.11 23.04 32.24 102.06 22.05 31.52 102.80 21.38 31.78 100.65 22.40 31.22 100.69 23.81 2 0 27.92-999 ?-999 ?-999 ? O1 SO4 G2011 mGLU~G 70 33.44 102.42 22.52 33.88 101.73 23.08 34.32 103.92 20.73 34.16 105.02 20.17 34.03 103.73 22.22 35.33 103.95 23.03 2 0 26.87-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 71 34.76 102.83 20.10 34.88 102.05 20.70 33.76 103.05 17.88 33.72 103.88 16.96 35.05 102.81 18.66 35.68 101.46 18.24 3 0 30.35-999 ?-999 ?-999 ? O1 SO4 G2011 mALA~G 72 32.73 102.31 18.26 32.95 101.64 18.97 30.83 103.87 17.92 30.23 104.42 17.01 31.40 102.45 17.71 30.46 101.37 18.29 2 0 31.99-999 ?-999 ?-999 ? O1 SO4 G2011 mASN~G 73 31.02 104.45 19.10 31.45 103.87 19.79 31.37 106.88 18.48 30.78 107.85 17.97 30.61 105.84 19.34 30.75 106.18 20.82 2 0 30.13-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 74 32.67 106.67 18.30 33.02 105.88 18.79 33.01 107.55 16.01 33.11 108.57 15.31 33.50 107.54 17.45-999.99-999.99-999.99 1 0 31.22-999 ?-999 ?-999 ? O1 SO4 G2011 mVAL~G 75 32.47 106.41 15.57 32.50 105.67 16.25 30.61 107.09 14.11 30.40 107.80 13.12 31.88 106.26 14.23 31.59 104.77 13.91 3 0 34.74-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 76 29.77 107.00 15.13 30.07 106.34 15.82 28.77 109.28 15.22 28.02 110.02 14.57 28.53 107.76 15.24 27.79 107.35 16.54 2 0 34.53-999 ?-999 ?-999 ? O1 SO4 G2011 mILE~G 77 29.83 109.73 15.90 30.29 109.01 16.41 30.66 111.67 14.53 30.33 112.81 14.18 30.25 111.15 15.90 31.39 111.41 16.93 3 0 33.49-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 78 31.38 110.86 13.76 31.62 109.98 14.19 30.59 111.52 11.53 30.56 112.51 10.79 31.79 111.24 12.42-999.99-999.99-999.99 1 0 36.54-999 ?-999 ?-999 ? O1 SO4 G2011 mPHE~G 79 29.59 110.64 11.61 29.77 109.86 12.22 27.58 112.07 11.37 27.05 112.83 10.56 28.34 110.83 10.88 27.47 109.56 10.91 3 0 38.81-999 ?-999 ?-999 ? O2 SO4 G2011 mARG~G 80 27.56 112.29 12.68 28.09 111.63 13.20 27.49 114.79 13.15 26.81 115.83 13.20 26.82 113.42 13.28 26.46 113.12 14.74 2 0 37.01-999 ?-999 ?-999 ? O2 SO4 G2011 mMETG 81 28.81 114.79 12.99 29.23 113.89 13.10 29.03 116.72 11.46 29.17 117.95 11.35 29.57 116.00 12.70 31.04 115.62 12.46 2 0 37.23-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL~G 82 28.41 115.96 10.55 28.33 115.01 10.83 26.77 117.53 9.48 26.90 118.67 9.03 27.88 116.48 9.27 27.40 115.31 8.32 3 0 40.97-999 ?-999 ?-999 ? O2 SO4 G2011 mASN~G 83 25.71 117.13 10.18 25.78 116.20 10.53 24.61 118.69 11.77 24.23 119.86 11.89 24.56 117.99 10.42 23.27 117.17 10.30 2 0 41.02-999 ?-999 ?-999 ? O2 SO4 G2011 mGLU~G 84 25.09 117.96 12.78 25.51 117.11 12.48 26.33 118.93 14.74 26.65 118.74 15.91 25.00 118.38 14.19 24.51 117.23 15.08 2 0 37.46-999 ?-999 ?-999 ? O2 SO4 G2011 mLYS~G 85 27.10 119.61 13.89 26.69 119.72 12.99 28.39 121.02 15.53 29.23 120.86 16.40 28.41 120.13 14.27 29.05 120.87 13.09 2 0 36.87-999 ?-999 ?-999 ? O2 SO4 G2011 mGLU~G 86 27.44 121.96 15.60 26.81 121.95 14.83 27.21 122.19 18.06 27.92 122.51 19.02 27.36 122.91 16.72 26.20 123.90 16.51 2 0 35.77-999 ?-999 ?-999 ? O2 SO4 G2011 mARG~G 87 26.31 121.21 18.12 25.85 121.03 17.25 27.18 119.55 19.70 27.70 119.57 20.82 26.04 120.50 19.37 24.71 119.72 19.35 2 0 32.99-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL~G 88 27.56 118.72 18.73 27.01 118.79 17.90 29.91 118.58 19.40 30.54 118.14 20.35 28.70 117.82 18.86 29.04 117.06 17.54 3 0 31.91-999 ?-999 ?-999 ? O2 SO4 G2011 mCSS~G 89 30.20 119.74 18.82 29.56 120.02 18.10 31.19 121.29 20.51 31.99 121.15 21.42 31.37 120.51 19.22 31.81 121.43 18.09 2 0 31.76-999 ?-999 ?-999 ? O2 SO4 G2011 mASN~G 90 30.14 122.11 20.58 29.48 122.01 19.84 29.22 122.59 22.90 29.28 123.24 23.95 30.01 123.07 21.67 29.44 124.41 21.16 2 0 30.77-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL~G 91 28.49 121.48 22.78 28.43 121.13 21.85 28.59 119.59 24.39 28.88 119.43 25.56 27.84 120.86 23.95 26.30 120.61 23.74 3 0 28.49-999 ?-999 ?-999 ? O2 SO4 G2011 mGLU~G 92 28.95 118.73 23.42 28.84 119.10 22.50 30.98 117.20 23.83 31.48 116.71 24.86 29.46 117.38 23.73 28.89 116.36 22.74 2 0 27.08-999 ?-999 ?-999 ? O2 SO4 G2011 mILE~G 93 31.72 117.57 22.79 31.26 118.09 22.07 34.06 118.21 23.44 34.78 117.86 24.37 33.13 117.19 22.75 33.58 116.81 21.33 3 0 27.16-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 94 34.03 119.47 23.01 33.36 119.66 22.29 34.71 120.69 25.12 35.69 120.74 25.89 34.94 120.46 23.60 34.99 121.78 22.80 3 0 27.21-999 ?-999 ?-999 ? O2 SO4 G2011 mPRO~G 95 33.44 120.83 25.55 32.72 120.90 24.86 33.72 119.66 27.75 34.24 119.83 28.86 33.19 120.87 26.99 31.68 120.95 27.09 3 0 24.51-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 96 33.63 118.47 27.17 33.16 118.46 26.28 35.69 117.34 27.99 36.22 116.96 29.03 34.17 117.28 27.82 33.74 116.01 27.08 3 0 22.24-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 97 36.39 117.81 26.97 35.84 118.14 26.20 38.40 118.91 27.92 39.38 118.68 28.63 37.85 117.84 26.99 38.42 118.04 25.58 3 0 23.04-999 ?-999 ?-999 ? O2 SO4 G2011 mTHR~G 98 37.77 120.08 27.88 37.04 120.13 27.20 37.88 120.79 30.20 38.77 120.90 31.06 38.14 121.19 28.75 37.34 122.47 28.42 2 0 22.82-999 ?-999 ?-999 ? O2 SO4 G2011 mSER~G 99 36.66 120.33 30.44 36.08 120.33 29.62 37.15 118.88 32.40 37.63 119.14 33.51 36.19 119.86 31.75 34.78 119.25 31.62 2 0 19.55-999 ?-999 ?-999 ? O2 SO4 G2011 mMETG 100 37.43 117.77 31.72 36.99 117.73 30.82 39.69 117.17 32.60 40.20 116.81 33.67 38.28 116.71 32.24 38.40 115.57 31.24 2 0 17.75-999 ?-999 ?-999 ? O2 SO4 G2011 mALA~G 101 40.31 117.93 31.71 39.77 118.11 30.88 41.69 119.34 33.16 42.60 119.23 33.98 41.64 118.47 31.91 42.08 119.25 30.71 2 0 19.17-999 ?-999 ?-999 ? O1 SO4 G2011 mGLN~G 102 40.69 120.19 33.34 40.00 120.18 32.61 40.44 120.22 35.77 41.10 120.44 36.79 40.65 121.05 34.52 39.52 122.06 34.37 2 0 18.24-999 ?-999 ?-999 ? O2 SO4 G2011 mASN~G 103 39.49 119.29 35.68 39.01 119.28 34.81 40.40 117.48 37.11 40.68 117.26 38.28 39.20 118.38 36.77 37.96 117.55 36.46 2 0 14.65-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 104 41.12 116.99 36.10 40.77 117.19 35.19 43.35 117.07 37.12 43.96 116.64 38.10 42.33 116.21 36.38 42.95 115.67 35.09 3 0 14.40-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 105 43.53 118.29 36.62 42.93 118.51 35.85 44.20 119.57 38.62 45.11 119.70 39.43 44.51 119.23 37.17 44.53 120.51 36.33 2 0 16.18-999 ?-999 ?-999 ? O4 SO4 G2011 mARG~G 106 42.90 119.69 38.91 42.31 119.55 38.12 42.68 118.84 41.21 43.16 119.06 42.32 42.40 120.00 40.24 40.90 120.28 40.16 2 0 13.77-999 ?-999 ?-999 ? O4 SO4 G2011 mILE~G 107 42.38 117.62 40.77 41.92 117.63 39.88 44.19 116.29 41.89 44.53 116.03 43.04 42.69 116.40 41.52 42.21 115.15 40.74 3 0 10.68-999 ?-999 ?-999 ? O4 SO4 G2011 mLYS~G 108 45.09 116.51 40.94 44.70 116.74 40.05 46.95 117.47 42.18 47.80 117.22 43.04 46.52 116.41 41.19 47.31 116.48 39.88 2 0 12.72-999 ?-999 ?-999 ? O4 SO4 G2011 mALA~G 109 46.31 118.64 42.10 45.61 118.68 41.39 46.12 119.49 44.41 46.80 119.87 45.37 46.62 119.74 42.99 46.06 121.05 42.45 2 0 13.63-999 ?-999 ?-999 ? O4 SO4 G2011 mARG~G 110 44.94 118.85 44.54 44.53 118.59 43.67 44.95 117.34 46.47 45.11 117.30 47.67 44.34 118.57 45.84 42.86 118.23 45.71 2 0 10.32-999 ?-999 ?-999 ? O4 SO4 G2011 mPHE~G 111 45.22 116.32 45.66 45.14 116.53 44.68 47.01 114.54 45.86 47.47 113.53 46.42 45.59 115.00 46.16 44.57 113.95 45.69 3 0 8.61-999 ?-999 ?-999 ? O4 SO4 G2011 mGLY~G 112 47.72 115.27 44.99 47.21 116.05 44.61 49.22 113.80 43.67 48.22 113.35 43.14 49.11 114.96 44.64-999.99-999.99-999.99 1 0 12.04-999 ?-999 ?-999 ? O4 SO4 G2011 mSER~G 113 50.44 113.31 43.47 51.12 113.68 44.10 50.20 110.92 42.71 50.09 110.08 41.80 50.74 112.32 42.41 52.25 112.26 42.15 2 0 13.69-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 114 49.85 110.68 43.97 50.07 111.42 44.61 47.68 109.47 44.30 47.03 108.61 44.88 49.20 109.46 44.39-999.99-999.99-999.99 1 0 11.04-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 115 47.11 110.41 43.54 47.77 110.99 43.06 44.85 109.31 43.06 43.65 109.21 43.37 45.65 110.58 43.46 45.29 111.74 42.53 3 0 8.47-999 ?-999 ?-999 ? O1 SO4 G2011 mLEU~G 116 45.49 108.34 42.40 46.45 108.53 42.20 44.21 106.32 43.23 43.21 105.61 43.08 44.76 107.10 42.03 45.57 106.18 41.14 3 0 8.67-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 117 44.84 106.49 44.39 45.65 107.07 44.31 42.99 106.28 46.06 42.32 105.52 46.76 44.41 105.90 45.67 45.32 106.36 46.81 2 0 6.70-999 ?-999 ?-999 ? O1 SO4 G2011 mARG~G 118 42.56 107.46 45.63 43.27 108.00 45.18 40.21 107.05 45.04 39.04 106.97 45.40 41.18 107.91 45.81 41.03 109.38 45.39 2 0 -3.41-999 ?-999 ?-999 ? O1 SO4 G2011s mPHE~G 119 40.68 106.38 43.98 41.67 106.46 43.85 39.82 104.11 43.45 38.87 103.39 43.18 39.82 105.61 43.10 40.22 105.76 41.62 3 0 6.02-999 ?-999 ?-999 ? O1 SO4 G2011 mLYS~G 120 40.89 103.63 44.06 41.59 104.30 44.31 40.20 101.74 45.54 39.75 102.56 46.34 40.98 102.20 44.31 42.43 101.70 44.31 2 0 7.87-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 121 40.00 100.42 45.64 40.39 99.91 44.87 37.77 99.82 46.66 37.08 99.53 47.66 39.29 99.79 46.74-999.99-999.99-999.99 1 0 9.05-999 ?-999 ?-999 ? O1 SO4 G2011 mSER~G 122 37.25 100.22 45.50 37.91 100.50 44.80 35.42 98.86 44.78 36.22 98.18 44.12 35.81 100.24 45.31 35.38 101.39 44.35 2 0 9.45-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 123 34.19 98.44 45.06 33.60 99.04 45.60 33.58 97.14 43.02 33.37 96.08 42.42 33.83 97.13 44.54 32.58 96.78 45.34 3 0 13.14-999 ?-999 ?-999 ? O1 SO4 G2011 mASN~G 124 33.62 98.32 42.39 33.79 99.10 43.00 34.74 98.18 40.21 35.69 98.89 40.41 33.44 98.43 40.94 32.82 99.78 40.54 2 0 13.69-999 ?-999 ?-999 ? O1 SO4 G2011 mVAL~G 125 34.78 97.15 39.37 33.93 96.64 39.33 36.15 97.72 37.36 37.26 98.16 37.03 35.99 96.83 38.60 36.04 95.32 38.26 3 0 15.53-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 126 35.03 98.03 36.72 34.21 97.73 37.21 34.52 100.17 35.60 33.71 100.46 36.51 34.99 98.74 35.43 34.12 97.96 34.44 3 0 16.64-999 ?-999 ?-999 ? O1 SO4 G2011 mPRO~G 127 35.07 101.08 34.78 35.67 100.73 34.06 33.28 102.84 34.78 32.77 103.85 35.29 34.76 102.50 35.00 35.68 103.23 33.98 3 0 15.14-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 128 32.58 101.96 34.08 33.11 101.14 33.82 30.20 101.44 34.65 29.00 101.51 34.43 31.19 102.15 33.71 30.98 101.59 32.30 2 0 17.64-999 ?-999 ?-999 ? O1 SO4 G2011 mASP~G 129 30.72 100.74 35.67 31.71 100.76 35.73 28.90 100.94 37.35 29.20 102.11 37.63 29.87 100.03 36.60 30.69 99.23 37.60 2 0 17.04-999 ?-999 ?-999 ? O1 SO4 G2011 mVAL^G 130 27.71 100.39 37.58 27.57 99.51 37.14 26.29 99.91 39.36 25.83 98.84 38.96 26.69 101.01 38.39 25.45 101.47 37.55 3 0 17.24-999 ?-999 ?-999 ? O2 SO4 G2011 mGLY^G 131 26.52 100.16 40.64 27.02 101.00 40.82 25.41 100.05 42.79 24.92 101.19 42.59 26.06 99.27 41.67-999.99-999.99-999.99 1 0 16.09-999 ?-999 ?-999 ? O ACY G2020 mPHE^G 132 25.41 99.44 43.97 25.93 98.59 43.99 25.69 100.61 46.14 26.76 100.06 46.42 24.72 99.99 45.14 23.92 98.88 45.83 3 0 12.52-999 ?-999 ?-999 ? O ACY G2020 mSER~G 133 25.35 101.78 46.65 24.58 102.25 46.22 25.87 101.37 48.99 24.84 100.65 49.06 26.11 102.29 47.76 25.79 103.76 48.04 2 0 9.54-999 ?-999 ?-999 ? O ACY G2020 mTHR~G 134 26.83 101.39 49.92 27.56 102.05 49.75 26.62 101.39 52.32 26.87 102.61 52.30 26.80 100.54 51.07 28.08 99.64 51.17 2 0 7.06-999 ?-999 ?-999 ? O ACY G2020 mASP~G 135 26.13 100.75 53.38 25.81 99.82 53.20 27.40 101.25 55.40 28.39 100.79 54.84 26.05 101.36 54.69 24.89 100.79 55.54 2 0 -3.51-999 ?-999 ?-999 ? O ACY G2020s mALA~G 136 27.44 101.72 56.63 26.56 102.07 56.95 29.38 100.39 57.43 30.59 100.35 57.22 28.64 101.72 57.45 28.29 102.14 58.91 2 0 -4.24-999 ?-999 ?-999 ? O ACY G2020s mSER~G 137 28.65 99.30 57.64 27.67 99.49 57.74 29.61 97.36 56.36 30.28 96.32 56.31 29.23 97.96 57.72 28.30 97.00 58.49 2 0 6.67-999 ?-999 ?-999 ? OXT ACY G2020 mGLY~G 138 29.21 98.02 55.27 28.77 98.89 55.44 28.20 96.75 53.40 28.25 96.13 52.33 29.42 97.47 53.93-999.99-999.99-999.99 1 0 8.27-999 ?-999 ?-999 ? O ACY G2020 mGLY~G 139 27.09 96.79 54.13 27.19 97.29 55.00 25.10 97.02 52.72 25.51 98.13 52.42 25.86 96.17 53.69-999.99-999.99-999.99 1 0 8.23-999 ?-999 ?-999 ? O ACY G2020 mILE~G 140 23.99 96.49 52.19 23.86 95.53 52.42 21.76 97.34 52.13 21.38 96.40 52.79 23.07 97.25 51.35 22.87 96.55 50.00 3 0 8.76-999 ?-999 ?-999 ? O ACY G2020 mSER~G 141 21.11 98.50 52.14 21.61 99.25 51.69 18.92 99.47 51.83 19.37 99.85 50.76 19.80 98.64 52.74 19.87 99.29 54.13 2 0 8.31-999 ?-999 ?-999 ? O ACY G2020 mGLN~G 142 17.69 99.76 52.24 17.42 99.37 53.12 17.19 102.08 51.38 16.69 102.83 50.55 16.82 100.59 51.40 15.34 100.40 51.72 2 0 8.59-999 ?-999 ?-999 ? O3 SO4 G2012 mGLU~G 143 18.05 102.48 52.31 18.23 101.77 52.99 19.85 103.95 51.38 20.30 105.07 51.14 18.67 103.81 52.36 19.15 104.10 53.79 2 0 -5.69-999 ?-999 ?-999 ? O3 SO4 G2012s mSER~G 144 20.35 102.84 50.85 19.96 102.00 51.23 20.92 103.49 48.50 19.72 103.62 48.27 21.39 102.84 49.80 21.82 101.41 49.44 2 0 8.14-999 ?-999 ?-999 ? O ACY G2020 mGLY~G 145 21.86 103.87 47.64 22.80 103.79 47.98 22.53 103.84 45.31 23.04 102.73 45.44 21.52 104.34 46.32-999.99-999.99-999.99 1 0 9.41-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU^G 146 22.83 104.68 44.34 22.37 105.56 44.44 25.20 104.68 43.53 25.55 105.75 44.01 23.73 104.37 43.23 23.28 105.11 41.97 3 0 12.41-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU^G 147 26.05 103.68 43.29 25.60 102.82 43.06 28.00 103.62 41.94 27.93 102.52 41.39 27.49 103.84 43.36 28.11 102.85 44.37 3 0 12.64-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL^G 148 28.49 104.68 41.31 28.52 105.53 41.83 30.42 104.67 39.74 31.08 105.45 40.46 28.94 104.51 39.94 28.01 105.21 38.88 3 0 13.20-999 ?-999 ?-999 ? O2 SO4 G2011 mSER~G 149 30.96 103.95 38.75 30.32 103.37 38.25 33.19 103.75 39.75 32.71 103.04 40.68 32.38 104.04 38.46 32.69 105.42 37.86 2 0 12.58-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 150 34.40 104.30 39.82 34.60 104.87 39.02 35.08 105.02 42.15 35.94 105.76 42.58 35.32 104.10 40.94 36.76 104.24 40.42 3 0 9.28-999 ?-999 ?-999 ? O1 SO4 G2011 mGLY~G 151 33.87 104.96 42.70 33.20 104.43 42.18 32.72 106.86 43.84 32.70 107.67 44.78 33.59 105.62 43.96-999.99-999.99-999.99 1 0 7.41-999 ?-999 ?-999 ? O2 SO4 G2011 mVAL^G 152 32.01 106.99 42.72 32.19 106.29 42.03 29.70 107.76 43.21 28.79 107.19 42.61 31.04 108.09 42.55 30.84 108.53 41.06 3 0 8.84-999 ?-999 ?-999 ? O2 SO4 G2011 mASN^G 153 29.59 108.14 44.49 30.38 108.65 44.83 27.35 108.91 45.07 27.38 109.98 45.68 28.43 107.83 45.29 28.86 107.71 46.77 2 0 9.56-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 154 26.39 108.59 44.20 26.45 107.68 43.80 24.34 109.72 45.05 23.74 110.81 45.21 25.33 109.54 43.90 24.62 109.16 42.60 3 0 11.29-999 ?-999 ?-999 ? O1 SO4 G2012 mARG~G 155 24.20 108.69 45.88 24.82 107.92 45.68 23.65 109.73 47.99 22.85 110.49 48.53 23.23 108.70 46.97 23.14 107.29 47.61 2 0 -7.96-999 ?-999 ?-999 ? O1 SO4 G2012s mTHR~G 156 24.94 109.77 48.20 25.47 109.25 47.53 26.04 111.89 48.80 26.34 112.76 49.63 25.55 110.49 49.27 26.65 109.57 49.74 2 0 8.88-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU~G 157 26.09 112.09 47.48 25.87 111.26 46.97 25.74 114.62 47.45 24.52 114.80 47.33 26.42 113.37 46.83 26.15 113.27 45.31 3 0 10.80-999 ?-999 ?-999 ? O1 SO4 G2012 mTHR~G 158 26.54 115.48 48.09 27.51 115.24 48.04 25.77 117.81 47.82 26.28 117.79 46.70 26.04 116.67 48.80 27.02 117.17 49.91 2 0 11.10-999 ?-999 ?-999 ? O1 SO4 G2012 mPRO~G 159 24.94 118.81 48.22 24.50 118.63 49.10 26.02 120.81 47.19 26.22 121.30 46.08 24.73 120.03 47.43 23.78 120.86 48.31 3 0 12.65-999 ?-999 ?-999 ? O1 SO4 G2012 mGLY~G 160 26.89 120.89 48.20 26.55 120.51 49.06 29.04 120.83 46.96 29.58 121.50 46.09 28.22 121.50 48.05-999.99-999.99-999.99 1 0 14.39-999 ?-999 ?-999 ? O2 SO4 G2011 mTHR~G 161 29.14 119.51 47.01 28.73 119.10 47.82 29.14 118.97 44.59 29.84 119.31 43.65 29.79 118.74 45.96 29.80 117.24 46.27 2 0 11.57-999 ?-999 ?-999 ? O2 SO4 G2011 mTRP~G 162 27.83 118.78 44.47 27.38 118.47 45.31 27.41 120.40 42.59 27.74 120.51 41.40 27.13 119.02 43.20 25.60 118.82 43.37 3 0 14.40-999 ?-999 ?-999 ? O2 SO4 G2011 mGLN~G 163 27.29 121.44 43.43 27.06 121.16 44.36 28.88 123.16 42.53 29.06 124.01 41.65 27.46 122.84 43.03 27.04 123.79 44.18 2 0 16.89-999 ?-999 ?-999 ? O2 SO4 G2011 mALA~G 164 29.88 122.46 43.06 29.58 121.81 43.76 31.72 121.75 41.48 32.87 121.82 41.03 31.29 122.64 42.66 32.21 122.45 43.83 2 0 15.02-999 ?-999 ?-999 ? O2 SO4 G2011 mMETG 165 30.80 120.93 40.97 29.89 121.02 41.39 30.94 120.60 38.53 29.93 121.25 38.26 31.10 120.00 39.90 30.23 118.75 40.00 2 0 14.48-999 ?-999 ?-999 ? O2 SO4 G2011 mTHR~G 166 31.93 120.37 37.67 32.69 119.86 38.09 31.83 119.59 35.37 32.76 118.78 35.24 31.94 120.81 36.27 33.22 121.61 35.94 2 0 17.15-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 167 30.64 119.43 34.79 29.98 120.14 35.02 29.77 118.88 32.63 29.00 119.84 32.69 30.34 118.31 33.92 29.30 117.39 34.54 3 0 18.17-999 ?-999 ?-999 ? O2 SO4 G2011 mPRO~G 168 30.12 118.28 31.47 30.88 117.63 31.52 27.88 118.34 30.44 27.51 117.41 31.17 29.38 118.61 30.24 29.97 117.67 29.19 3 0 21.70-999 ?-999 ?-999 ? O2 SO4 G2011 mGLU~G 169 27.04 119.15 29.79 27.51 119.77 29.16 24.92 117.74 29.94 24.06 117.42 30.76 25.57 119.14 29.99 24.87 120.08 28.98 2 0 23.72-999 ?-999 ?-999 ? O2 SO4 G2011 mASP~G 170 25.32 116.91 28.98 26.04 117.28 28.39 25.03 114.62 29.97 24.17 113.82 30.36 24.73 115.57 28.81 25.17 114.92 27.50 2 0 24.01-999 ?-999 ?-999 ? O2 SO4 G2011 mILE~G 171 26.24 114.69 30.52 26.85 115.36 30.11 25.85 114.25 32.91 25.28 113.45 33.64 26.58 113.79 31.64 28.10 113.63 31.86 3 0 20.34-999 ?-999 ?-999 ? O2 SO4 G2011 mLYS~G 172 25.82 115.56 33.12 26.36 116.08 32.45 23.58 115.76 34.17 23.00 115.42 35.21 25.07 116.19 34.19 25.19 117.72 34.08 2 0 19.70-999 ?-999 ?-999 ? O1 SO4 G2012 mALA~G 173 22.99 115.80 32.97 23.60 116.09 32.22 21.35 113.96 33.00 20.30 113.62 33.52 21.60 115.45 32.76 21.15 115.85 31.36 2 0 19.68-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU~G 174 22.31 113.09 32.62 23.08 113.53 32.16 22.17 111.27 34.36 21.34 110.47 34.80 22.22 111.64 32.86 23.42 110.91 32.22 3 0 19.21-999 ?-999 ?-999 ? O1 SO4 G2012 mVAL~G 175 23.06 111.89 35.11 23.46 112.68 34.67 22.65 112.26 37.54 22.49 111.81 38.67 23.42 111.46 36.46 24.96 111.61 36.54 3 0 16.22-999 ?-999 ?-999 ? O1 SO4 G2012 mGLY~G 176 22.15 113.44 37.17 22.32 113.66 36.21 20.29 113.63 38.83 20.20 113.75 40.07 21.42 114.32 38.08-999.99-999.99-999.99 1 0 14.40-999 ?-999 ?-999 ? O1 SO4 G2012 mPRO~G 177 19.42 112.92 38.08 19.61 112.88 37.10 18.65 111.22 39.78 17.79 110.88 40.59 18.27 112.25 38.70 17.59 111.56 37.49 3 0 12.77-999 ?-999 ?-999 ? O1 SO4 G2012 mGLY~G 178 19.90 110.76 39.78 20.49 111.16 39.09 20.91 110.29 42.03 21.11 109.54 42.99 20.36 109.75 40.74-999.99-999.99-999.99 1 0 11.18-999 ?-999 ?-999 ? O1 SO4 G2012 mVAL~G 179 21.18 111.59 42.06 20.97 112.06 41.20 20.73 112.24 44.40 19.63 112.79 44.29 21.72 112.27 43.24 22.15 113.73 42.93 3 0 9.49-999 ?-999 ?-999 ? O1 SO4 G2012 mGLY~G 180 21.14 111.62 45.51 22.06 111.23 45.44 19.21 110.45 46.64 18.41 110.34 47.56 20.31 111.51 46.71-999.99-999.99-999.99 1 0 5.75-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU~G 181 19.19 109.67 45.57 19.99 109.78 44.98 18.25 107.38 46.00 19.22 106.64 45.71 18.08 108.72 45.31 17.92 108.52 43.79 3 0 6.48-999 ?-999 ?-999 ? O1 SO4 G2012 mARG~G 182 17.41 107.04 46.96 16.74 107.74 47.23 16.83 104.67 46.69 15.99 104.99 45.84 17.55 105.71 47.54 17.10 105.61 49.01 2 0 -6.37-999 ?-999 ?-999 ? O3 SO4 G2012s mLEU~G 183 17.15 103.41 46.95 17.69 103.30 47.79 15.30 101.91 46.21 14.83 101.18 45.37 16.77 102.29 46.12 17.77 101.12 46.22 3 0 9.55-999 ?-999 ?-999 ? O3 SO4 G2012 mASP~G 184 14.57 102.41 47.21 15.09 102.96 47.86 12.29 103.32 46.71 11.06 103.34 46.81 13.12 102.17 47.31 12.71 101.88 48.78 2 0 9.48-999 ?-999 ?-999 ? O3 SO4 G2012 mALA~G 185 12.97 104.30 46.11 13.96 104.21 46.18 11.59 104.88 44.15 12.15 104.00 43.47 12.28 105.40 45.42 13.25 106.52 45.09 2 0 9.28-999 ?-999 ?-999 ? O1 SO4 G2012 mPRO~G 186 10.39 105.41 43.82 10.09 106.18 44.38 10.36 104.90 41.37 10.16 104.00 40.56 9.63 104.86 42.70 8.37 105.74 42.67 3 0 12.78-999 ?-999 ?-999 ? O1 SO4 G2012 mASN~G 187 11.19 105.92 41.13 11.25 106.60 41.86 13.34 105.36 39.94 14.12 105.50 39.00 11.95 105.99 39.88 12.02 107.43 39.32 2 0 13.39-999 ?-999 ?-999 ? O1 SO4 G2012 mPHE~G 188 13.67 104.65 41.02 12.93 104.48 41.68 15.48 103.23 40.07 16.59 103.35 39.55 15.05 104.19 41.17 15.32 103.57 42.53 3 0 12.29-999 ?-999 ?-999 ? O1 SO4 G2012 mSER~G 189 14.63 102.26 39.75 13.78 102.28 40.28 15.20 101.91 37.36 16.14 101.49 36.67 14.92 101.28 38.69 13.75 100.32 38.49 2 0 15.97-999 ?-999 ?-999 ? O1 SO4 G2012 mASP~G 190 14.33 102.86 36.99 13.58 103.00 37.63 15.78 104.39 35.72 16.45 104.35 34.70 14.46 103.64 35.76 13.31 104.65 35.61 2 0 17.32-999 ?-999 ?-999 ? O1 SO4 G2012 mVAL~G 191 16.12 105.08 36.81 15.51 104.94 37.59 18.55 105.10 36.83 19.46 105.36 36.05 17.30 105.95 36.84 17.30 106.88 38.10 3 0 15.28-999 ?-999 ?-999 ? O1 SO4 G2012 mPHE~G 192 18.57 104.06 37.67 17.81 104.03 38.31 19.92 102.57 36.23 21.06 102.60 35.81 19.63 103.05 37.65 19.24 101.83 38.51 3 0 15.97-999 ?-999 ?-999 ? O1 SO4 G2012 mASN~G 193 18.90 102.16 35.51 17.99 102.32 35.91 19.31 102.50 33.06 19.90 102.14 32.04 19.14 101.54 34.22 18.13 100.45 33.98 2 0 19.59-999 ?-999 ?-999 ? O1 SO4 G2012 mTHR~G 194 18.83 103.72 33.23 18.18 103.80 33.99 20.73 105.23 32.52 21.41 105.49 31.51 19.23 104.85 32.37 18.32 106.07 32.63 2 0 20.01-999 ?-999 ?-999 ? O1 SO4 G2012 mILE~G 195 21.23 105.27 33.75 20.59 105.06 34.48 23.54 104.45 33.52 24.53 104.68 32.84 22.64 105.60 33.96 22.96 106.04 35.43 3 0 19.01-999 ?-999 ?-999 ? O1 SO4 G2012 mLYS~G 196 23.19 103.22 33.89 22.41 103.18 34.51 24.03 101.98 31.87 25.09 101.65 31.35 23.92 102.05 33.40 23.31 100.75 33.91 2 0 21.16-999 ?-999 ?-999 ? O1 SO4 G2012 mSER~G 197 22.94 102.28 31.17 22.16 102.55 31.73 23.56 103.40 29.02 24.03 103.31 27.90 22.91 102.20 29.69 21.47 102.08 29.17 2 0 24.05-999 ?-999 ?-999 ? O1 SO4 G2012 mGLY~G 198 23.53 104.54 29.70 23.14 104.45 30.62 25.55 106.04 29.26 26.10 106.85 28.52 24.05 105.80 29.15-999.99-999.99-999.99 1 0 23.83-999 ?-999 ?-999 ? O1 SO4 G2012 mLEU~G 199 26.20 105.35 30.18 25.64 104.70 30.70 28.48 104.84 29.36 28.10 103.78 28.85 27.63 105.56 30.40 28.05 105.14 31.81 3 0 21.09-999 ?-999 ?-999 ? O2 SO4 G2011 mARG~G 200 29.60 105.47 29.04 29.68 106.38 29.44 31.94 105.01 28.96 32.05 105.75 29.95 30.63 104.89 28.20 30.72 105.65 26.86 2 0 21.95-999 ?-999 ?-999 ? O1 SO4 G2011 mTYR~G 201 32.95 104.28 28.50 32.72 103.73 27.69 34.78 105.74 29.34 35.16 106.10 30.47 34.27 104.31 29.11 35.23 103.52 28.21 3 0 20.10-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 202 34.75 106.55 28.29 34.36 106.13 27.47 34.44 108.88 29.21 35.01 109.70 29.95 35.26 107.93 28.32 35.36 108.54 26.90 2 0 20.20-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 203 33.11 108.79 29.11 32.80 108.08 28.48 32.08 109.24 31.35 31.76 110.07 32.20 32.21 109.65 29.88 30.78 109.72 29.24 2 0 19.44-999 ?-999 ?-999 ? O2 SO4 G2011 mALA~G 204 32.31 107.96 31.64 32.40 107.36 30.85 33.69 108.03 33.72 33.67 108.42 34.89 32.42 107.51 33.03 32.34 106.01 33.09 2 0 16.50-999 ?-999 ?-999 ? O1 SO4 G2011 mVAL~G 205 34.80 108.06 32.99 34.76 107.59 32.10 35.69 110.21 33.70 36.08 110.73 34.73 35.98 108.74 33.48 37.18 108.59 32.56 3 0 14.98-999 ?-999 ?-999 ? O1 SO4 G2011 mTHR~G 206 35.01 110.87 32.75 34.72 110.31 31.98 33.96 112.61 34.13 34.27 113.57 34.84 34.73 112.30 32.84 33.93 112.82 31.61 2 0 16.17-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 207 32.96 111.79 34.42 32.78 111.09 33.72 33.05 111.64 36.90 32.99 112.43 37.85 32.18 111.88 35.65 30.99 110.92 35.62 3 0 14.03-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 208 33.87 110.59 36.87 33.79 110.04 36.04 35.67 111.48 38.36 35.81 111.85 39.54 34.78 110.28 37.98 35.66 109.05 37.63 3 0 10.95-999 ?-999 ?-999 ? O2 SO4 G2011 mLEU~G 209 36.26 112.09 37.34 36.04 111.70 36.45 36.40 114.46 38.10 36.94 115.17 38.96 37.15 113.24 37.56 37.92 113.60 36.28 3 0 11.56-999 ?-999 ?-999 ? O2 SO4 G2011 mALA~G 210 35.18 114.68 37.62 34.88 114.02 36.93 34.04 115.69 39.56 34.11 116.68 40.30 34.37 115.82 38.09 33.07 115.96 37.28 2 0 12.32-999 ?-999 ?-999 ? O2 SO4 G2011 mTYR~G 211 33.70 114.46 39.96 33.74 113.78 39.24 34.49 114.32 42.26 34.38 114.97 43.29 33.30 114.14 41.31 32.72 112.71 41.36 3 0 9.19-999 ?-999 ?-999 ? O2 SO4 G2011 mPHE~G 212 35.65 113.76 41.89 35.67 113.34 40.98 37.48 115.13 42.86 38.13 115.47 43.86 36.77 113.79 42.82 37.71 112.58 42.65 3 0 -6.91-999 ?-999 ?-999 ? O2 SO4 G2011s mALA~G 213 37.30 115.92 41.81 36.85 115.47 41.04 36.95 118.19 42.78 37.52 119.10 43.38 37.74 117.32 41.79 37.62 117.90 40.41 2 0 9.98-999 ?-999 ?-999 ? O2 SO4 G2011 mALA~G 214 35.66 117.89 42.93 35.40 117.03 42.50 34.38 118.27 45.09 33.91 119.08 45.92 34.72 118.75 43.67 33.42 118.91 42.87 2 0 10.23-999 ?-999 ?-999 ? O2 SO4 G2011 mILE~G 215 34.63 116.98 45.35 35.15 116.52 44.63 34.72 116.97 47.81 35.92 117.21 47.92 34.19 116.30 46.56 34.54 114.78 46.53 3 0 7.11-999 ?-999 ?-999 ? O2 SO4 G2011 mGLY~G 216 33.83 117.29 48.73 32.89 117.00 48.52 34.17 119.51 49.79 34.89 120.21 50.49 34.19 118.00 49.95-999.99-999.99-999.99 1 0 8.45-999 ?-999 ?-999 ? O2 SO4 G2011 mSER~G 217 33.33 120.00 48.88 32.86 119.30 48.34 31.93 121.95 49.49 31.83 123.16 49.74 33.11 121.44 48.68 32.91 121.79 47.20 2 0 11.96-999 ?-999 ?-999 ? O2 SO4 G2011 mILE~H 4 15.08 98.48 76.11 15.89 98.69 76.65 12.58 98.87 75.81 12.52 99.33 76.95 13.85 98.17 75.30 13.60 96.64 75.15 3 0 6.71-999 ?-999 ?-999 ? OXT ACY H2021 mASN~H 5 11.58 98.98 74.93 11.81 98.61 74.03 9.19 98.99 74.35 9.49 98.36 73.34 10.28 99.60 75.24 10.35 101.14 75.11 2 0 -3.46-999 ?-999 ?-999 ? OXT ACY H2021s mILE~H 6 7.93 99.15 74.73 7.78 99.78 75.50 6.62 98.93 72.62 6.03 98.19 71.82 6.85 98.43 74.05 5.53 98.39 74.88 3 0 -4.24-999 ?-999 ?-999 ? OXT ACY H2021s mTYR~H 7 7.09 100.14 72.32 7.54 100.59 73.09 7.89 100.21 69.94 7.43 99.75 68.87 6.94 100.77 70.99 6.99 102.33 71.09 3 0 6.80-999 ?-999 ?-999 ? OXT ACY H2021 mGLN~H 8 9.18 100.21 70.23 9.40 100.63 71.12 10.37 98.16 69.57 10.82 97.44 68.70 10.16 99.64 69.32 11.51 100.33 69.48 2 0 8.69-999 ?-999 ?-999 ? OXT ACY H2021 mASN~H 9 10.04 97.70 70.77 9.65 98.38 71.39 8.97 95.61 71.57 8.94 95.08 72.68 10.25 96.29 71.10 11.35 96.19 72.16 2 0 8.05-999 ?-999 ?-999 ? OXT ACY H2021 mPRO~H 10 7.93 95.59 70.72 8.09 95.92 69.79 6.65 93.60 71.54 6.04 93.18 72.52 6.64 95.10 71.22 5.66 95.43 70.07 3 0 8.40-999 ?-999 ?-999 ? OXT ACY H2021 mGLY~H 11 7.32 92.81 70.71 7.75 93.29 69.95 8.11 90.99 72.18 7.63 90.18 72.96 7.39 91.36 70.90-999.99-999.99-999.99 1 0 11.25-999 ?-999 ?-999 ? OXT ACY H2021 mGLN~H 12 9.28 91.59 72.38 9.58 92.17 71.63 9.20 91.81 74.82 8.99 91.01 75.73 10.04 91.39 73.61 11.35 92.19 73.57 2 0 10.02-999 ?-999 ?-999 ? OXT ACY H2021 mSER~H 13 8.70 93.04 74.79 8.88 93.54 73.95 6.66 92.82 76.27 6.36 92.61 77.44 7.94 93.59 75.92 7.60 95.06 75.69 2 0 6.94-999 ?-999 ?-999 ? OXT ACY H2021 mLEU~H 14 5.91 92.38 75.26 6.22 92.68 74.35 5.14 90.13 75.95 4.51 89.58 76.85 4.75 91.54 75.51 3.83 91.47 74.29 3 0 8.98-999 ?-999 ?-999 ? CH3 ACY H2021 mALA~H 15 6.18 89.55 75.33 6.55 90.07 74.56 7.07 88.28 77.22 6.77 87.31 77.93 6.70 88.26 75.76 7.89 87.82 74.92 2 0 10.93-999 ?-999 ?-999 ? O1 SO4 H2010 mASN~H 16 7.72 89.36 77.67 7.88 90.07 76.99 6.98 89.34 80.05 7.09 88.69 81.07 8.14 89.46 79.07 8.90 90.75 79.34 2 0 10.64-999 ?-999 ?-999 ? CH3 ACY H2021 mILE~H 17 5.87 90.00 79.73 5.95 90.53 78.88 4.04 88.55 80.50 3.68 88.00 81.54 4.64 89.95 80.52 3.62 90.99 79.97 3 0 10.13-999 ?-999 ?-999 ? CH3 ACY H2021 mTYR~H 18 3.94 87.97 79.31 4.33 88.50 78.55 4.15 85.54 79.76 3.60 84.51 80.18 3.32 86.67 79.15 2.93 86.41 77.69 3 0 -8.33-999 ?-999 ?-999 ? O1 SO4 H2010s mLYS~H 19 5.47 85.75 79.81 5.75 86.59 79.35 6.11 84.75 81.98 6.19 83.66 82.58 6.40 84.83 80.46 7.86 85.22 80.17 2 0 11.74-999 ?-999 ?-999 ? O3 SO4 H2010 mGLY~H 20 5.78 85.90 82.57 5.89 86.70 81.97 4.00 85.28 84.21 3.89 84.47 85.13 5.32 86.00 83.97-999.99-999.99-999.99 1 0 12.30-999 ?-999 ?-999 ? O3 SO4 H2010 mPHE~H 21 3.01 85.53 83.35 3.25 86.19 82.65 1.83 83.38 83.33 1.18 82.64 84.06 1.70 84.88 83.45 0.76 85.35 82.34 3 0 9.19-999 ?-999 ?-999 ? O3 SO4 H2010 mALA~H 22 2.65 82.94 82.39 3.08 83.65 81.83 3.61 80.86 83.40 3.30 79.70 83.74 2.89 81.52 82.21 3.63 81.26 80.86 2 0 9.48-999 ?-999 ?-999 ? O1 SO4 H2008 mARG~H 23 4.56 81.58 83.99 4.68 82.49 83.58 4.46 80.95 86.36 4.59 80.01 87.14 5.36 81.08 85.12 6.55 82.01 85.38 2 0 10.00-999 ?-999 ?-999 ? O1 SO4 H2008 mGLN~H 24 3.55 81.90 86.52 3.64 82.67 85.89 1.53 80.62 87.28 1.23 79.85 88.18 2.50 81.80 87.55 1.74 83.12 87.65 2 0 7.90-999 ?-999 ?-999 ? O1 SO4 H2008 mCSS~H 25 1.07 80.50 86.03 1.41 81.21 85.42 0.67 77.99 85.80 -0.01 77.11 86.34 0.14 79.42 85.62 -0.22 79.59 84.14 2 0 -4.85-999 ?-999 ?-999 ? O1 SO4 H2008s mASN~H 26 1.90 77.77 85.37 2.37 78.59 85.05 3.99 76.66 85.24 4.47 76.98 84.16 2.50 76.44 85.36 1.96 75.65 84.16 2 0 5.97-999 ?-999 ?-999 ? O1 SO4 H2008 mPRO~H 27 4.73 76.55 86.37 4.21 76.30 87.19 6.96 75.83 85.45 8.09 76.15 85.07 6.18 76.78 86.35 6.59 76.56 87.82 3 0 9.38-999 ?-999 ?-999 ? O1 SO4 H2008 mGLY~H 28 6.37 74.68 85.13 5.47 74.54 85.54 6.80 74.00 82.76 7.56 73.53 81.93 7.01 73.71 84.25-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? O1 SO4 H2008 mPHE~H 29 5.76 74.78 82.43 5.22 75.08 83.21 6.68 75.82 80.44 7.21 76.78 81.01 5.46 75.13 81.06 4.22 76.04 81.03 3 0 10.69-999 ?-999 ?-999 ? O1 SO4 H2008 mVAL~H 30 7.14 75.33 79.31 6.62 74.56 78.94 7.88 77.08 77.78 7.22 76.90 76.75 8.33 75.90 78.67 9.16 74.81 77.91 3 0 14.36-999 ?-999 ?-999 ? O1 SO4 H2008 mPHE~H 31 8.21 78.30 78.21 8.79 78.31 79.02 8.40 79.59 76.12 9.61 79.58 76.05 7.73 79.48 77.50 7.97 80.74 78.34 3 0 13.89-999 ?-999 ?-999 ? O3 SO4 H2010 mPRO~H 32 7.61 79.69 75.02 6.62 79.74 75.20 8.64 81.13 73.26 7.97 81.82 72.46 8.19 79.73 73.66 7.06 79.21 72.76 3 0 14.58-999 ?-999 ?-999 ? O3 SO4 H2010 mGLU~H 33 9.77 81.54 73.83 10.31 80.81 74.25 10.50 83.46 72.44 10.00 84.49 72.04 10.17 82.93 73.84 11.34 83.16 74.81 2 0 15.15-999 ?-999 ?-999 ? O1 SO4 H2010 mALA~H 34 11.32 82.74 71.70 11.60 81.88 72.12 10.56 83.44 69.44 10.57 84.43 68.71 11.75 83.19 70.40 12.73 82.19 69.79 2 0 17.30-999 ?-999 ?-999 ? O1 SO4 H2010 mGLN~H 35 9.60 82.52 69.43 9.74 81.79 70.10 7.49 83.67 68.96 6.93 84.35 68.13 8.43 82.57 68.54 7.65 81.25 68.55 2 0 15.27-999 ?-999 ?-999 ? O1 SO4 H2010 mTHR~H 36 7.32 83.83 70.27 7.86 83.21 70.84 6.88 86.23 70.47 6.07 87.05 70.04 6.42 84.80 70.84 6.26 84.62 72.38 2 0 11.94-999 ?-999 ?-999 ? O1 SO4 H2010 mILE~H 37 8.17 86.49 70.61 8.68 85.72 71.00 8.66 87.98 68.73 8.24 89.04 68.32 8.80 87.76 70.23 10.30 87.80 70.62 3 0 14.09-999 ?-999 ?-999 ? O1 SO4 H2010 mGLU~H 38 9.01 86.98 67.92 9.34 86.16 68.38 7.44 87.29 66.02 7.19 88.12 65.16 8.89 87.08 66.47 9.51 85.86 65.76 2 0 16.00-999 ?-999 ?-999 ? O1 SO4 H2010 mALA~H 39 6.49 86.54 66.59 6.84 85.86 67.23 4.55 88.14 66.61 3.91 88.78 65.76 5.07 86.75 66.27 4.19 85.69 66.93 2 0 13.21-999 ?-999 ?-999 ? O1 SO4 H2010 mTRP~H 40 4.83 88.63 67.83 5.40 88.04 68.41 5.03 91.19 67.68 4.59 92.33 67.88 4.29 89.96 68.22 4.07 90.06 69.73 3 0 11.58-999 ?-999 ?-999 ? O1 SO4 H2010 mASP~H 41 6.13 90.95 67.00 6.42 89.99 67.07 6.33 92.03 64.77 6.51 93.04 64.12 6.86 91.94 66.22 8.32 91.52 66.14 2 0 14.24-999 ?-999 ?-999 ? OXT ACY H2021 mILE~H 42 5.66 90.98 64.26 5.54 90.23 64.91 4.53 92.33 62.39 4.93 92.88 61.35 5.17 90.97 62.86 4.21 89.73 62.59 3 0 16.26-999 ?-999 ?-999 ? O1 SO4 H2010 mPRO~H 43 3.56 92.88 63.16 3.31 92.39 64.00 3.93 95.30 62.59 3.79 96.12 61.69 2.95 94.14 62.75 1.96 94.42 63.88 3 0 16.23-999 ?-999 ?-999 ? O1 SO4 H2010 mLEU~H 44 4.92 95.39 63.47 4.89 94.70 64.19 6.94 96.09 62.22 7.50 96.99 61.61 5.95 96.41 63.35 6.71 96.59 64.69 3 0 14.99-999 ?-999 ?-999 ? OXT ACY H2021 mARG~H 45 7.17 94.80 61.97 6.74 94.18 62.62 7.36 94.73 59.47 8.08 95.07 58.52 7.99 94.36 60.85 8.19 92.85 60.94 2 0 17.86-999 ?-999 ?-999 ? OXT ACY H2021 mLEU~H 46 6.04 94.65 59.39 5.60 94.36 60.25 5.17 96.44 57.97 5.16 96.91 56.84 5.28 94.94 58.18 3.87 94.31 58.27 3 0 18.82-999 ?-999 ?-999 ? O3 SO4 G2012 mHIS~H 47 5.11 97.18 59.08 5.19 96.64 59.92 5.99 99.34 59.91 5.66 99.90 60.94 4.95 98.63 59.06 3.56 99.01 59.53 3 0 16.77-999 ?-999 ?-999 ? O3 SO4 G2012 mPRO~H 48 7.26 99.34 59.45 7.40 98.84 58.60 8.07 101.56 60.30 8.66 102.20 61.18 8.32 100.05 60.17 9.56 99.79 59.32 3 0 14.21-999 ?-999 ?-999 ? O3 SO4 G2012 mGLU~H 49 7.21 102.12 59.45 6.84 101.50 58.75 6.10 103.87 60.84 5.95 105.04 61.18 6.87 103.55 59.56 6.10 104.07 58.33 2 0 12.98-999 ?-999 ?-999 ? O3 SO4 G2012 mPHE~H 50 5.60 102.84 61.54 5.72 101.94 61.11 5.80 103.87 63.80 5.28 104.67 64.60 4.92 103.06 62.84 4.45 101.77 63.53 3 0 15.41-999 ?-999 ?-999 ? OXT ACY H2021 mILE~H 51 7.12 103.67 63.71 7.37 102.94 63.08 8.99 105.25 63.46 10.04 104.76 63.03 8.11 104.46 64.45 9.01 103.58 65.38 3 0 13.88-999 ?-999 ?-999 ? OXT ACY H2021 mPRO~H 52 8.57 106.49 63.10 7.75 106.78 63.60 10.59 107.79 62.55 10.69 108.51 63.56 9.22 107.33 62.10 8.31 108.56 61.99 3 0 11.55-999 ?-999 ?-999 ? O2 SO4 G2012 mGLY~H 53 11.63 107.38 61.81 11.36 106.77 61.06 13.48 107.47 63.49 14.12 108.31 64.12 13.02 107.78 62.07-999.99-999.99-999.99 1 0 9.89-999 ?-999 ?-999 ? O2 SO4 G2012 mGLY~H 54 13.14 106.29 63.98 12.63 105.72 63.34 13.00 106.71 66.50 13.50 106.57 67.64 13.49 105.86 65.34-999.99-999.99-999.99 1 0 11.95-999 ?-999 ?-999 ? CH3 ACY G2020 mASP~H 55 12.04 107.60 66.25 11.65 107.54 65.33 10.25 108.18 67.91 9.20 108.48 67.35 11.60 108.56 67.26 11.53 109.97 66.66 2 0 13.80-999 ?-999 ?-999 ? OXT ACY H2021 mILE~H 56 10.31 107.56 69.10 11.24 107.50 69.46 8.04 108.04 70.19 6.88 107.67 70.46 9.12 107.02 69.79 9.45 106.09 71.01 3 0 10.44-999 ?-999 ?-999 ? OXT ACY H2021 mSER~H 57 8.40 109.31 70.22 9.37 109.49 70.02 6.53 110.57 69.32 5.35 110.91 69.46 7.43 110.35 70.54 8.13 111.63 71.00 2 0 11.74-999 ?-999 ?-999 ? O ACY H2021 mLYS~H 58 7.08 110.35 68.13 8.06 110.13 68.17 5.68 109.07 66.51 5.21 108.89 65.39 6.33 110.42 66.87 7.24 110.89 65.72 2 0 14.58-999 ?-999 ?-999 ? O ACY H2021 mALA~H 59 5.64 108.12 67.44 6.06 108.38 68.31 3.55 106.93 66.74 2.82 107.79 67.25 5.02 106.81 67.16 5.17 105.89 68.33 2 0 12.69-999 ?-999 ?-999 ? O ACY H2021 mASP~H 60 3.14 106.09 65.78 3.88 105.50 65.43 0.81 105.79 66.46 0.96 104.80 67.20 1.76 106.03 65.28 1.61 104.92 64.22 2 0 14.98-999 ?-999 ?-999 ? O ACY H2021 mGLN~H 61 -0.14 106.71 66.60 -0.19 107.34 65.82 -1.95 105.57 67.83 -2.14 105.02 68.93 -1.04 106.80 67.74 -1.85 108.13 67.72 2 0 14.42-999 ?-999 ?-999 ? O ACY H2021 mGLN~H 62 -2.47 105.12 66.69 -2.25 105.65 65.88 -2.48 102.70 67.12 -2.95 101.88 67.90 -3.31 103.91 66.69 -4.03 103.69 65.34 2 0 15.68-999 ?-999 ?-999 ? CH3 ACY H2021 mTYR~H 63 -1.24 102.62 66.65 -1.01 103.37 66.02 0.01 101.58 68.53 -0.06 100.57 69.22 -0.31 101.54 67.02 0.96 101.63 66.15 3 0 13.35-999 ?-999 ?-999 ? CH3 ACY H2021 mSER~H 64 0.29 102.77 69.05 0.28 103.52 68.38 -0.62 102.53 71.35 -0.46 101.83 72.38 0.57 102.94 70.48 1.00 104.38 70.76 2 0 10.29-999 ?-999 ?-999 ? CH3 ACY H2021 mTHR~H 65 -1.82 102.88 70.89 -1.79 103.33 69.99 -3.34 101.13 71.76 -3.78 100.68 72.83 -3.05 102.62 71.64 -4.21 103.39 71.00 2 0 11.73-999 ?-999 ?-999 ? CH3 ACY H2021 mLEU~H 66 -3.10 100.38 70.68 -2.82 100.90 69.88 -2.28 98.23 71.69 -2.66 97.24 72.35 -3.23 98.92 70.69 -3.00 98.34 69.29 3 0 12.18-999 ?-999 ?-999 ? CH3 ACY H2021 mLEU~H 67 -1.05 98.72 71.75 -0.86 99.42 71.06 -0.47 98.65 74.20 -0.34 97.83 75.10 -0.09 98.28 72.73 1.31 98.76 72.37 3 0 8.60-999 ?-999 ?-999 ? CH3 ACY H2021 mALA~H 68 -0.95 99.86 74.43 -0.93 100.46 73.63 -2.58 99.34 76.19 -2.58 98.90 77.36 -1.46 100.26 75.74 -1.92 101.74 75.74 2 0 7.93-999 ?-999 ?-999 ? CH3 ACY H2021 mGLN~H 69 -3.48 98.98 75.27 -3.34 99.36 74.36 -4.12 96.71 76.06 -4.82 96.03 76.82 -4.59 98.11 75.62 -5.54 97.93 74.46 2 0 10.74-999 ?-999 ?-999 ? O1 SO4 H2010 mGLU~H 70 -2.99 96.26 75.53 -2.59 96.87 74.85 -1.80 95.05 77.34 -1.87 94.09 78.11 -2.39 94.97 75.93 -1.31 94.51 74.95 2 0 7.81-999 ?-999 ?-999 ? O1 SO4 H2010 mILE~H 71 -1.23 96.20 77.66 -1.18 96.85 76.90 -1.90 96.51 79.99 -1.85 95.85 81.02 -0.73 96.48 78.99 0.13 97.79 78.97 3 0 7.40-999 ?-999 ?-999 ? CH3 ACY H2021 mALA~H 72 -2.96 97.24 79.65 -2.86 97.73 78.79 -4.84 95.91 80.62 -5.33 95.55 81.70 -4.17 97.30 80.48 -5.16 98.33 79.90 2 0 10.36-999 ?-999 ?-999 ? O4 SO4 H2010 mASN~H 73 -4.89 95.16 79.51 -4.57 95.61 78.67 -4.51 92.96 80.49 -5.00 92.15 81.27 -5.39 93.79 79.56 -5.49 93.15 78.16 2 0 -6.62-999 ?-999 ?-999 ? O4 SO4 H2010s mGLY~H 74 -3.19 93.17 80.41 -2.92 93.82 79.71 -2.62 92.64 82.79 -2.53 91.68 83.56 -2.25 92.48 81.32-999.99-999.99-999.99 1 0 7.26-999 ?-999 ?-999 ? O4 SO4 H2010 mVAL~H 75 -3.02 93.86 83.17 -3.01 94.54 82.44 -4.71 93.42 84.96 -4.77 92.90 86.07 -3.43 94.17 84.53 -3.53 95.71 84.77 3 0 10.02-999 ?-999 ?-999 ? O4 SO4 H2010 mTHR~H 76 -5.70 93.35 84.07 -5.51 93.84 83.21 -6.67 91.12 84.43 -7.30 90.43 85.24 -6.93 92.63 84.30 -7.92 92.88 83.14 2 0 8.63-999 ?-999 ?-999 ? O4 SO4 H2010 mILE~H 77 -5.74 90.61 83.63 -5.36 91.26 82.98 -4.77 88.85 85.10 -5.15 87.84 85.69 -5.34 89.19 83.72 -4.34 88.83 82.58 3 0 -6.54-999 ?-999 ?-999 ? O4 SO4 H2010s mGLY~H 78 -3.87 89.69 85.61 -3.63 90.44 85.00 -4.36 89.61 88.05 -4.24 88.92 89.08 -3.31 89.52 86.94-999.99-999.99-999.99 1 0 10.06-999 ?-999 ?-999 ? O4 SO4 H2010 mPHE~H 79 -5.38 90.45 87.85 -5.30 91.04 87.05 -7.25 89.15 88.76 -7.60 88.62 89.79 -6.51 90.47 88.77 -7.49 91.60 88.46 3 0 11.75-999 ?-999 ?-999 ? O4 SO4 H2010 mARG~H 80 -7.50 88.63 87.56 -7.04 89.11 86.81 -7.70 86.14 87.77 -8.38 85.15 88.01 -8.35 87.47 87.36 -8.83 87.43 85.92 2 0 10.26-999 ?-999 ?-999 ? O4 SO4 H2010 mMETH 81 -6.38 86.14 87.90 -5.95 87.01 87.66 -6.15 84.40 89.68 -6.03 83.22 89.92 -5.65 84.96 88.36 -4.17 85.27 88.50 2 0 8.33-999 ?-999 ?-999 ? O4 SO4 H2008 mVAL~H 82 -6.73 85.25 90.52 -6.83 86.18 90.17 -8.44 83.95 91.76 -8.39 82.78 92.15 -7.17 84.80 91.84 -7.28 85.97 92.84 3 0 9.05-999 ?-999 ?-999 ? O4 SO4 H2008 mASN~H 83 -9.53 84.51 91.26 -9.42 85.46 90.97 -10.98 82.92 89.87 -11.87 82.05 89.81 -10.79 83.76 91.15 -11.99 84.68 91.39 2 0 9.38-999 ?-999 ?-999 ? O4 SO4 H2008 mGLU~H 84 -10.14 83.16 88.88 -9.40 83.79 89.10 -9.03 81.97 86.97 -8.88 81.99 85.75 -10.30 82.54 87.57 -10.86 83.55 86.57 2 0 7.76-999 ?-999 ?-999 ? O4 SO4 H2008 mLYS~H 85 -8.13 81.46 87.81 -8.40 81.50 88.77 -7.08 79.77 86.32 -6.39 79.74 85.30 -6.88 80.90 87.34 -6.02 80.43 88.51 2 0 -4.66-999 ?-999 ?-999 ? O4 SO4 H2008s mGLU~H 86 -8.02 78.87 86.61 -8.50 79.04 87.48 -8.57 78.21 84.31 -7.87 77.81 83.39 -8.32 77.74 85.74 -9.52 76.94 86.29 2 0 -3.47-999 ?-999 ?-999 ? O2 SO4 H2008s mARG~H 87 -9.53 79.11 84.14 -9.97 79.41 84.99 -8.80 80.41 82.14 -8.49 80.19 80.98 -9.90 79.59 82.82 -11.19 80.38 82.86 2 0 6.42-999 ?-999 ?-999 ? O2 SO4 H2008 mVAL~H 88 -8.22 81.36 82.88 -8.60 81.44 83.80 -5.97 81.37 81.86 -5.40 81.66 80.80 -7.13 82.20 82.39 -6.60 83.15 83.50 3 0 6.74-999 ?-999 ?-999 ? O3 SO4 H2010 mCSS~H 89 -5.59 80.35 82.61 -6.19 80.14 83.38 -4.64 78.56 81.21 -4.01 78.58 80.14 -4.37 79.61 82.28 -3.76 78.98 83.53 2 0 -4.59-999 ?-999 ?-999 ? O2 SO4 H2008s mASN~H 90 -5.61 77.69 81.49 -6.12 77.92 82.32 -6.75 76.77 79.39 -6.76 75.93 78.50 -5.91 76.53 80.65 -6.53 75.41 81.50 2 0 -5.34-999 ?-999 ?-999 ? O2 SO4 H2008s mVAL~H 91 -7.45 77.90 79.32 -7.31 78.50 80.12 -7.77 79.43 77.40 -7.77 79.40 76.17 -8.33 78.25 78.20 -9.78 78.58 78.67 3 0 8.14-999 ?-999 ?-999 ? O3 SO4 H2010 mGLU~H 92 -7.27 80.44 78.10 -7.20 80.25 79.08 -5.38 81.89 77.17 -5.02 82.23 76.04 -6.88 81.72 77.49 -7.35 82.88 78.38 2 0 -4.32-999 ?-999 ?-999 ? O3 SO4 H2010s mILE~H 93 -4.51 81.69 78.14 -4.89 81.27 78.96 -2.21 80.96 77.44 -1.53 81.15 76.45 -3.10 82.07 77.97 -2.53 82.67 79.28 3 0 -3.93-999 ?-999 ?-999 ? O3 SO4 H2010s mLEU~H 94 -2.20 79.81 78.11 -2.83 79.76 78.88 -1.63 78.16 76.29 -0.73 77.96 75.46 -1.29 78.73 77.69 -1.18 77.65 78.77 3 0 7.64-999 ?-999 ?-999 ? O3 SO4 H2010 mPRO~H 95 -2.93 77.93 76.01 -3.60 78.03 76.75 -2.91 78.60 73.61 -2.43 78.23 72.55 -3.26 77.55 74.65 -4.77 77.31 74.71 3 0 8.40-999 ?-999 ?-999 ? O3 SO4 H2010 mLEU~H 96 -3.11 79.89 73.91 -3.60 80.07 74.76 -1.12 80.80 72.72 -0.72 80.90 71.57 -2.61 80.92 73.01 -2.93 82.33 73.50 3 0 6.43-999 ?-999 ?-999 ? O3 SO4 H2010 mLEU~H 97 -0.30 80.64 73.76 -0.75 80.42 74.63 1.66 79.64 72.77 2.55 79.81 71.95 1.14 80.79 73.60 1.88 80.87 74.96 3 0 8.28-999 ?-999 ?-999 ? O3 SO4 H2010 mTHR~H 98 1.05 78.49 72.99 0.28 78.57 73.63 1.02 77.18 70.91 1.81 76.79 70.04 1.43 77.22 72.39 0.81 76.04 73.20 2 0 11.31-999 ?-999 ?-999 ? O3 SO4 H2010 mSER~H 99 -0.21 77.59 70.65 -0.72 77.87 71.46 0.02 78.58 68.40 0.36 78.25 67.27 -0.76 77.62 69.31 -2.25 77.98 69.40 2 0 11.69-999 ?-999 ?-999 ? O3 SO4 H2010 mMETH 100 0.33 79.76 68.93 0.02 79.90 69.86 2.48 80.25 67.81 2.96 80.50 66.70 1.09 80.73 68.17 1.17 82.04 68.94 2 0 11.33-999 ?-999 ?-999 ? O1 SO4 H2010 mALA~H 101 3.16 79.59 68.74 2.67 79.45 69.60 4.49 78.02 67.42 5.32 78.01 66.50 4.51 79.11 68.48 5.14 78.61 69.75 2 0 13.99-999 ?-999 ?-999 ? O1 SO4 H2010 mGLN~H 102 3.55 77.08 67.55 2.99 77.18 68.37 3.03 76.51 65.18 3.61 76.05 64.18 3.38 76.01 66.57 2.30 75.05 67.05 2 0 16.27-999 ?-999 ?-999 ? O3 SO4 H2010 mASN~H 103 2.09 77.46 65.13 1.74 77.71 66.03 2.68 78.87 63.17 2.79 78.80 61.95 1.63 78.05 63.88 0.33 78.88 64.09 2 0 16.11-999 ?-999 ?-999 ? O1 SO4 H2010 mLEU~H 104 3.48 79.63 63.92 3.22 79.63 64.89 5.61 79.41 62.72 6.03 79.59 61.61 4.62 80.37 63.35 5.36 81.15 64.43 3 0 16.68-999 ?-999 ?-999 ? O1 SO4 H2010 mASP~H 105 6.00 78.39 63.47 5.60 78.37 64.39 6.44 76.71 61.71 7.20 76.52 60.78 6.94 77.41 62.98 7.29 76.42 64.08 2 0 19.60-999 ?-999 ?-999 ? O1 SO4 H2010 mARG~H 106 5.16 76.35 61.69 4.66 76.53 62.53 4.63 76.71 59.30 5.01 76.31 58.20 4.56 75.75 60.49 3.12 75.40 60.78 2 0 18.60-999 ?-999 ?-999 ? O1 SO4 C2001 mILE~H 107 4.24 77.96 59.52 3.89 78.11 60.45 5.71 79.17 57.96 5.90 79.28 56.74 4.29 79.01 58.51 3.81 80.38 59.10 3 0 17.54-999 ?-999 ?-999 ? O1 SO4 C2001 mLYS~H 108 6.70 79.20 58.85 6.42 79.12 59.81 8.50 78.16 57.54 9.20 78.34 56.53 8.09 79.34 58.42 9.02 79.52 59.61 2 0 16.89-999 ?-999 ?-999 ? O3 SO4 C2004 mALA~H 109 8.03 76.97 57.91 7.46 76.99 58.73 7.68 75.72 55.80 8.29 75.24 54.84 8.33 75.74 57.18 7.91 74.53 57.99 2 0 16.99-999 ?-999 ?-999 ? O3 SO4 C2004 mARG~H 110 6.44 76.21 55.70 6.08 76.57 56.56 6.15 77.26 53.45 6.16 77.04 52.24 5.70 76.20 54.42 4.22 76.43 54.65 2 0 13.51-999 ?-999 ?-999 ? O1 SO4 C2001 mPHE~H 111 6.46 78.44 53.97 6.57 78.43 54.97 8.06 80.18 53.18 8.43 81.10 52.41 6.62 79.63 53.14 5.56 80.68 53.52 3 0 14.21-999 ?-999 ?-999 ? O1 SO4 C2001 mGLY~H 112 8.90 79.57 54.02 8.48 78.85 54.57 10.53 81.30 54.82 9.63 81.87 55.43 10.30 79.96 54.12-999.99-999.99-999.99 1 0 13.13-999 ?-999 ?-999 ? O3 SO4 C2004 mSER~H 113 11.76 81.80 54.70 12.36 81.28 54.09 11.42 84.28 55.04 11.28 85.19 55.85 12.18 83.01 55.42 13.67 83.24 55.19 2 0 11.66-999 ?-999 ?-999 ? O4 SO4 C2004 mGLY~H 114 10.93 84.33 53.80 11.12 83.52 53.25 8.69 85.42 53.55 7.92 86.01 52.79 10.18 85.48 53.31-999.99-999.99-999.99 1 0 12.89-999 ?-999 ?-999 ? O4 SO4 C2004 mTYR~H 115 8.28 84.71 54.60 9.04 84.36 55.16 6.04 85.76 55.17 4.81 85.74 55.04 6.86 84.48 54.91 6.70 83.49 56.08 3 0 16.42-999 ?-999 ?-999 ? O4 SO4 C2004 mLEU~H 116 6.71 86.85 55.54 7.69 86.74 55.64 5.21 88.56 54.51 4.20 89.25 54.64 5.99 88.11 55.76 6.91 89.23 56.22 3 0 18.01-999 ?-999 ?-999 ? O4 SO4 C2004 mASP~H 117 5.66 88.13 53.32 6.49 87.58 53.37 3.54 88.01 51.99 2.70 88.69 51.40 4.98 88.47 52.06 5.71 87.89 50.86 2 0 18.28-999 ?-999 ?-999 ? O4 SO4 C2004 mARG~H 118 3.24 86.85 52.58 4.03 86.38 52.99 0.94 87.26 53.37 -0.28 87.16 53.25 1.88 86.32 52.63 1.84 84.92 53.25 2 0 16.95-999 ?-999 ?-999 ? O1 SO4 C2001 mPHE~H 119 1.52 88.20 54.12 2.52 88.18 54.10 0.56 90.49 54.20 -0.20 91.32 54.68 0.76 89.15 54.90 1.41 89.38 56.28 3 0 20.48-999 ?-999 ?-999 ? O1 SO4 C2001 mLYS~H 120 1.22 90.70 53.06 1.77 89.92 52.76 -0.03 92.06 51.36 -0.56 91.03 50.93 1.14 91.98 52.34 2.43 92.29 51.61 2 0 21.58-999 ?-999 ?-999 ? O1 SO4 C2001 mGLY~H 121 -0.44 93.28 51.03 -0.02 94.00 51.58 -2.87 93.55 50.42 -3.77 93.78 49.60 -1.42 93.50 49.97-999.99-999.99-999.99 1 0 21.90-999 ?-999 ?-999 ? O2 SO4 C2001 mSER~H 122 -3.09 93.32 51.73 -2.27 93.07 52.24 -4.74 94.91 52.45 -3.84 95.75 52.39 -4.41 93.44 52.33 -4.49 92.74 53.71 2 0 21.45-999 ?-999 ?-999 ? O1 SO4 H2005 mPRO~H 123 -6.04 95.24 52.62 -6.71 94.50 52.60 -6.08 97.11 54.24 -6.15 98.30 54.53 -6.35 96.65 52.80 -7.84 96.72 52.45 3 0 21.83-999 ?-999 ?-999 ? O4 SO4 H2005 mASN~H 124 -5.73 96.18 55.13 -5.58 95.28 54.73 -4.17 96.93 56.99 -3.18 96.28 56.71 -5.58 96.48 56.56 -6.05 95.25 57.37 2 0 21.20-999 ?-999 ?-999 ? O1 SO4 H2010 mVAL~H 125 -4.10 98.04 57.70 -4.98 98.47 57.87 -2.45 98.06 59.58 -1.27 97.76 59.88 -2.81 98.58 58.18 -2.84 100.14 58.11 3 0 20.81-999 ?-999 ?-999 ? O1 SO4 H2010 mTYR~H 126 -3.48 97.90 60.42 -4.36 98.12 60.01 -3.73 96.01 61.98 -4.59 95.52 61.25 -3.33 97.46 61.82 -4.10 98.38 62.77 3 0 17.15-999 ?-999 ?-999 ? O1 SO4 H2010 mPRO~H 127 -3.08 95.29 62.91 -2.44 95.76 63.51 -4.82 93.56 63.44 -5.31 92.46 63.25 -3.39 93.85 62.94 -2.34 93.29 63.93 3 0 14.29-999 ?-999 ?-999 ? O1 SO4 H2010 mTHR~H 128 -5.48 94.55 64.06 -4.96 95.40 64.12 -7.88 94.94 63.61 -9.09 94.93 63.87 -6.84 94.40 64.59 -6.96 95.19 65.88 2 0 13.37-999 ?-999 ?-999 ? O1 SO4 H2010 mASP~H 129 -7.39 95.50 62.51 -6.39 95.54 62.48 -9.17 94.87 60.91 -8.75 93.72 60.77 -8.24 95.98 61.44 -7.40 96.56 60.32 2 0 17.03-999 ?-999 ?-999 ? O2 SO4 H2010 mVAL^H 130 -10.43 95.24 60.67 -10.64 96.17 60.96 -11.97 95.14 58.83 -12.63 96.17 59.00 -11.40 94.39 60.03 -12.56 94.04 61.00 3 0 18.04-999 ?-999 ?-999 ? O2 SO4 H2010 mGLY^H 131 -11.72 94.64 57.61 -11.14 93.82 57.63 -12.98 94.21 55.54 -13.43 93.19 56.06 -12.23 95.23 56.38-999.99-999.99-999.99 1 0 18.00-999 ?-999 ?-999 ? O4 SO4 H2005 mPHE^H 132 -13.08 94.44 54.24 -12.52 95.20 53.90 -13.24 92.77 52.36 -12.28 93.23 51.76 -13.96 93.61 53.41 -15.15 94.46 52.86 3 0 14.64-999 ?-999 ?-999 ? O4 SO4 H2005 mSER~H 133 -13.66 91.52 52.23 -14.36 91.28 52.91 -13.39 91.08 49.77 -14.31 91.86 49.49 -13.17 90.58 51.22 -13.84 89.22 51.42 2 0 12.60-999 ?-999 ?-999 ? O4 SO4 H2005 mTHR~H 134 -12.52 90.63 48.87 -11.83 90.02 49.25 -13.31 89.88 46.68 -13.29 88.72 47.10 -12.59 90.98 47.46 -11.16 91.20 46.93 2 0 12.96-999 ?-999 ?-999 ? O4 SO4 H2005 mASP~H 135 -13.99 90.25 45.59 -14.12 91.24 45.51 -13.52 89.15 43.43 -12.45 89.77 43.41 -14.48 89.29 44.62 -15.90 89.63 44.13 2 0 11.02-999 ?-999 ?-999 ? O4 SO4 H2005 mALA~H 136 -13.91 88.33 42.45 -14.82 87.95 42.62 -12.72 89.25 40.45 -11.65 89.31 39.84 -13.11 88.01 41.26 -13.87 87.02 40.38 2 0 12.97-999 ?-999 ?-999 ? O1 SO4 H2005 mSER~H 137 -13.63 90.23 40.45 -14.41 90.03 41.04 -12.36 92.35 40.14 -11.80 93.13 39.34 -13.52 91.47 39.68 -14.82 92.24 39.84 2 0 15.13-999 ?-999 ?-999 ? O4 SO4 H2005 mGLY~H 138 -12.01 92.21 41.43 -12.46 91.45 41.90 -11.80 94.04 43.09 -11.17 94.73 43.92 -11.07 93.11 42.10-999.99-999.99-999.99 1 0 16.60-999 ?-999 ?-999 ? O4 SO4 H2005 mGLY~H 139 -13.14 94.02 43.02 -13.51 93.35 42.38 -14.58 94.37 45.11 -14.29 93.24 45.50 -13.97 94.93 43.83-999.99-999.99-999.99 1 0 15.32-999 ?-999 ?-999 ? O4 SO4 H2005 mILE~H 140 -15.41 95.16 45.76 -15.49 96.08 45.39 -17.59 94.56 46.53 -18.07 95.36 45.74 -16.14 94.70 46.94 -15.94 95.66 48.14 3 0 13.30-999 ?-999 ?-999 ? O4 SO4 H2005 mSER~H 141 -18.26 93.50 46.98 -17.72 92.85 47.50 -20.46 92.61 47.78 -19.90 92.26 48.81 -19.70 93.36 46.70 -19.97 92.76 45.29 2 0 10.61-999 ?-999 ?-999 ? O4 SO4 H2005 mGLN~H 142 -21.74 92.36 47.52 -22.03 92.67 46.61 -22.12 90.30 48.86 -22.39 89.83 49.99 -22.62 91.69 48.47 -24.06 91.66 47.94 2 0 8.29-999 ?-999 ?-999 ? O4 SO4 H2005 mGLU~H 143 -21.37 89.66 47.95 -21.23 90.19 47.11 -19.42 88.31 48.76 -18.83 87.24 48.96 -20.82 88.32 48.15 -20.82 87.50 46.85 2 0 5.39-999 ?-999 ?-999 ? O4 SO4 H2005 mSER~H 144 -18.91 89.50 49.04 -19.38 90.26 48.59 -18.18 89.40 51.36 -19.37 89.37 51.68 -17.77 89.67 49.92 -17.25 91.11 49.83 2 0 8.39-999 ?-999 ?-999 ? O4 SO4 H2005 mGLY~H 145 -17.17 89.17 52.21 -16.28 89.02 51.77 -16.19 89.77 54.37 -15.60 90.73 53.88 -17.36 89.14 53.65-999.99-999.99-999.99 1 0 9.67-999 ?-999 ?-999 ? O3 SO4 H2005 mLEU^H 146 -15.83 89.21 55.53 -16.29 88.35 55.74 -13.42 89.49 55.99 -13.09 88.33 55.76 -14.84 89.82 56.40 -15.02 89.36 57.86 3 0 12.85-999 ?-999 ?-999 ? O3 SO4 H2005 mLEU^H 147 -12.60 90.51 55.91 -13.05 91.40 55.94 -10.54 90.96 57.03 -10.53 92.19 57.22 -11.17 90.34 55.78 -10.66 90.97 54.48 3 0 15.50-999 ?-999 ?-999 ? O3 SO4 H2005 mVAL^H 148 -10.05 90.09 57.90 -10.05 89.13 57.61 -8.04 90.43 59.31 -7.42 89.50 58.78 -9.54 90.53 59.18 -10.35 89.95 60.40 3 0 17.02-999 ?-999 ?-999 ? O2 SO4 H2010 mSER~H 149 -7.44 91.43 59.96 -8.07 92.13 60.30 -5.28 91.39 58.76 -5.89 91.73 57.74 -5.96 91.45 60.13 -5.49 90.29 61.04 2 0 16.07-999 ?-999 ?-999 ? O2 SO4 H2010 mTYR~H 150 -4.03 90.93 58.72 -3.69 90.61 59.60 -3.58 89.76 56.54 -2.72 88.97 56.18 -3.24 90.91 57.48 -1.75 90.93 57.81 3 0 18.54-999 ?-999 ?-999 ? O1 SO4 H2010 mGLY~H 151 -4.84 89.67 56.15 -5.48 90.27 56.63 -6.06 87.57 55.48 -6.19 86.65 54.70 -5.21 88.74 55.09-999.99-999.99-999.99 1 0 19.29-999 ?-999 ?-999 ? O1 SO4 H2005 mVAL^H 152 -6.65 87.58 56.68 -6.44 88.39 57.23 -8.95 86.63 56.50 -9.81 87.36 57.03 -7.55 86.49 57.11 -7.67 86.38 58.65 3 0 17.43-999 ?-999 ?-999 ? O1 SO4 H2005 mASN^H 153 -9.15 85.96 55.37 -8.36 85.42 55.09 -11.45 85.05 55.19 -11.51 83.88 54.83 -10.40 85.99 54.62 -10.14 85.64 53.14 2 0 13.74-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~H 154 -12.30 85.58 56.07 -12.20 86.56 56.23 -14.33 84.24 55.74 -14.83 83.11 55.85 -13.29 84.71 56.73 -13.93 85.42 57.93 3 0 12.05-999 ?-999 ?-999 ? O3 SO4 H2005 mARG~H 155 -14.64 85.08 54.77 -14.14 85.95 54.81 -15.33 83.46 52.95 -16.22 82.62 52.73 -15.64 84.75 53.73 -15.81 85.95 52.78 2 0 -8.66-999 ?-999 ?-999 ? O3 SO4 H2005s mTHR~H 156 -14.07 83.28 52.55 -13.43 83.98 52.87 -13.12 80.97 52.55 -12.86 79.89 52.02 -13.70 82.14 51.72 -12.68 82.54 50.64 2 0 8.77-999 ?-999 ?-999 ? O1 SO4 H2005 mLEU~H 157 -12.92 81.21 53.85 -13.22 82.11 54.16 -13.24 79.04 54.76 -14.40 79.20 55.12 -12.31 80.23 54.74 -12.12 80.82 56.16 3 0 11.48-999 ?-999 ?-999 ? O1 SO4 H2005 mTHR~H 158 -12.73 77.87 54.36 -11.76 77.91 54.13 -13.66 75.88 55.60 -12.78 75.97 56.48 -13.54 76.64 54.26 -13.00 75.63 53.20 2 0 11.22-999 ?-999 ?-999 ? O1 SO4 H2005 mPRO~H 159 -14.77 75.10 55.76 -15.48 75.27 55.09 -13.68 73.24 57.11 -13.30 73.07 58.26 -14.92 74.10 56.82 -16.07 73.20 56.31 3 0 13.15-999 ?-999 ?-999 ? O1 SO4 H2005 mGLY~H 160 -13.06 72.70 56.07 -13.51 72.83 55.19 -10.69 72.81 56.85 -9.94 72.30 57.66 -11.81 71.98 56.24-999.99-999.99-999.99 1 0 15.86-999 ?-999 ?-999 ? O1 SO4 H2005 mTHR~H 161 -10.58 74.07 56.46 -11.27 74.36 55.79 -9.81 75.32 58.43 -8.91 75.29 59.26 -9.53 74.94 56.98 -9.37 76.20 56.14 2 0 15.73-999 ?-999 ?-999 ? O4 SO4 C2001 mTRP~H 162 -11.06 75.65 58.73 -11.67 75.70 57.94 -11.06 74.83 61.08 -10.51 75.13 62.12 -11.49 75.93 60.10 -13.01 76.11 60.15 3 0 16.47-999 ?-999 ?-999 ? O3 SO4 H2005 mGLN~H 163 -11.36 73.59 60.70 -11.86 73.56 59.83 -9.53 72.25 61.67 -9.08 71.87 62.75 -11.02 72.37 61.45 -11.51 71.13 60.67 2 0 19.18-999 ?-999 ?-999 ? O3 SO4 H2005 mALA~H 164 -8.78 72.58 60.62 -9.30 72.99 59.87 -6.60 73.39 61.39 -5.46 73.17 61.75 -7.34 72.36 60.56 -6.88 72.38 59.10 2 0 18.09-999 ?-999 ?-999 ? O4 SO4 C2001 mMETH 165 -7.25 74.52 61.68 -8.17 74.55 61.31 -6.51 75.30 63.97 -7.40 74.69 64.56 -6.65 75.61 62.47 -7.44 76.89 62.27 2 0 16.80-999 ?-999 ?-999 ? O2 SO4 H2010 mTHR~H 166 -5.38 75.69 64.54 -4.72 76.10 63.91 -5.25 76.93 66.57 -4.39 77.78 66.39 -5.12 75.54 65.97 -3.72 74.92 66.23 2 0 14.39-999 ?-999 ?-999 ? O2 SO4 H2010 mLEU~H 167 -6.37 77.15 67.23 -6.90 76.32 67.39 -7.39 78.25 69.08 -8.16 77.31 69.29 -6.80 78.46 67.68 -7.84 79.04 66.71 3 0 11.04-999 ?-999 ?-999 ? O2 SO4 H2010 mPRO~H 168 -6.98 79.08 70.06 -6.24 79.70 69.79 -9.08 79.25 71.33 -9.55 79.95 70.44 -7.57 79.06 71.40 -6.91 80.25 72.08 3 0 8.42-999 ?-999 ?-999 ? O2 SO4 H2010 mGLU~H 169 -9.84 78.66 72.25 -9.32 78.26 73.01 -12.03 79.94 72.08 -12.97 80.11 71.29 -11.31 78.60 72.13 -11.93 77.69 73.21 2 0 9.79-999 ?-999 ?-999 ? O2 SO4 H2010 mASP~H 170 -11.60 80.91 72.89 -10.84 80.66 73.49 -12.15 82.85 71.48 -13.13 83.41 70.99 -12.26 82.22 72.86 -11.72 83.17 73.95 2 0 7.67-999 ?-999 ?-999 ? O2 SO4 H2010 mILE~H 171 -10.98 82.75 70.84 -10.27 82.24 71.32 -11.66 82.65 68.47 -12.30 83.27 67.62 -10.81 83.38 69.52 -9.32 83.42 69.08 3 0 7.96-999 ?-999 ?-999 ? O2 SO4 H2010 mLYS~H 172 -11.69 81.32 68.54 -11.05 80.93 69.20 -14.08 80.91 67.85 -14.82 80.97 66.86 -12.61 80.53 67.70 -12.46 79.05 68.01 2 0 11.51-999 ?-999 ?-999 ? O2 SO4 H2010 mALA~H 173 -14.50 81.13 69.10 -13.78 81.02 69.78 -16.22 82.90 68.96 -17.38 83.23 68.65 -15.90 81.49 69.41 -16.17 81.33 70.91 2 0 12.30-999 ?-999 ?-999 ? O2 SO4 H2010 mLEU~H 174 -15.19 83.74 68.93 -14.34 83.35 69.28 -15.41 85.20 66.91 -16.09 86.04 66.38 -15.31 85.11 68.44 -14.11 85.94 68.91 3 0 11.43-999 ?-999 ?-999 ? O2 SO4 H2010 mVAL~H 175 -14.71 84.32 66.21 -14.38 83.54 66.74 -15.31 83.55 63.94 -15.64 83.86 62.80 -14.48 84.51 64.79 -12.95 84.37 64.53 3 0 13.49-999 ?-999 ?-999 ? O2 SO4 H2010 mGLY~H 176 -15.66 82.40 64.51 -15.33 82.30 65.45 -17.73 81.90 63.17 -18.01 81.55 62.03 -16.46 81.38 63.83-999.99-999.99-999.99 1 0 15.14-999 ?-999 ?-999 ? O3 SO4 H2005 mPRO~H 177 -18.51 82.72 63.90 -18.20 82.91 64.83 -19.54 84.05 62.01 -20.47 84.09 61.21 -19.73 83.29 63.32 -20.24 84.21 64.43 3 0 13.55-999 ?-999 ?-999 ? O3 SO4 H2005 mGLY~H 178 -18.36 84.64 61.79 -17.72 84.57 62.55 -17.58 84.44 59.38 -17.47 84.90 58.24 -18.07 85.32 60.53-999.99-999.99-999.99 1 0 11.88-999 ?-999 ?-999 ? O3 SO4 H2005 mVAL~H 179 -17.28 83.18 59.66 -17.37 82.95 60.63 -17.97 82.08 57.54 -19.09 81.63 57.82 -16.87 82.24 58.62 -16.36 80.89 59.22 3 0 10.45-999 ?-999 ?-999 ? O3 SO4 H2005 mGLY~H 180 -17.66 82.52 56.32 -16.76 82.96 56.26 -19.64 83.43 55.06 -20.45 83.38 54.16 -18.56 82.37 55.19-999.99-999.99-999.99 1 0 6.72-999 ?-999 ?-999 ? O3 SO4 H2005 mLEU~H 181 -19.62 84.40 55.97 -18.80 84.41 56.54 -20.60 86.51 55.08 -19.58 87.18 55.00 -20.70 85.37 56.10 -20.68 85.93 57.53 3 0 7.10-999 ?-999 ?-999 ? O3 SO4 H2005 mARG~H 182 -21.67 86.72 54.30 -22.42 86.09 54.50 -22.08 89.13 53.83 -22.73 89.19 54.87 -21.71 87.77 53.27 -22.71 87.39 52.17 2 0 -6.52-999 ?-999 ?-999 ? O3 SO4 H2005s mLEU~H 183 -21.71 90.20 53.13 -21.20 89.97 52.30 -23.51 91.84 53.76 -23.91 92.51 54.70 -22.01 91.59 53.55 -21.48 92.61 52.53 3 0 9.82-999 ?-999 ?-999 ? O4 SO4 H2005 mASP~H 184 -24.32 91.28 52.87 -23.85 90.74 52.16 -26.45 90.44 53.83 -27.68 90.37 53.85 -25.76 91.44 52.91 -26.34 91.34 51.50 2 0 9.67-999 ?-999 ?-999 ? O4 SO4 H2005 mALA~H 185 -25.66 89.65 54.58 -24.68 89.80 54.45 -26.97 89.39 56.61 -26.56 90.48 57.02 -26.22 88.66 55.51 -25.15 87.80 56.08 2 0 8.91-999 ?-999 ?-999 ? O3 SO4 H2005 mPRO~H 186 -28.10 88.81 57.08 -28.34 87.90 56.73 -28.10 89.79 59.38 -28.23 90.84 59.98 -28.88 89.57 58.08 -30.14 88.71 58.30 3 0 12.21-999 ?-999 ?-999 ? O3 SO4 H2005 mASN~H 187 -27.29 88.83 59.79 -27.25 88.02 59.21 -25.11 89.56 60.82 -24.31 89.55 61.75 -26.52 89.00 61.02 -26.50 87.72 61.86 2 0 13.20-999 ?-999 ?-999 ? O3 SO4 H2005 mPHE~H 188 -24.83 90.08 59.62 -25.61 90.17 59.00 -22.96 91.60 60.13 -21.81 91.58 60.59 -23.47 90.47 59.26 -23.33 90.86 57.79 3 0 12.26-999 ?-999 ?-999 ? O3 SO4 H2005 mSER~H 189 -23.81 92.59 60.35 -24.72 92.44 59.96 -23.12 93.47 62.55 -22.15 94.01 63.09 -23.43 93.79 61.09 -24.50 94.88 60.98 2 0 15.89-999 ?-999 ?-999 ? O3 SO4 H2005 mASP~H 190 -23.92 92.60 63.17 -24.69 92.30 62.62 -22.39 91.32 64.69 -21.71 91.39 65.72 -23.67 92.14 64.55 -24.82 91.29 65.07 2 0 17.44-999 ?-999 ?-999 ? O3 SO4 H2005 mVAL~H 191 -22.10 90.50 63.69 -22.75 90.52 62.93 -19.69 90.53 63.50 -18.69 90.42 64.22 -20.92 89.66 63.73 -20.99 88.54 62.68 3 0 15.58-999 ?-999 ?-999 ? O3 SO4 H2005 mPHE~H 192 -19.78 91.41 62.51 -20.62 91.36 61.98 -18.42 93.21 63.51 -17.27 93.38 63.90 -18.72 92.37 62.25 -19.10 93.23 61.03 3 0 16.36-999 ?-999 ?-999 ? O3 SO4 H2005 mASN~H 193 -19.46 93.69 64.17 -20.33 93.50 63.72 -18.62 93.62 66.53 -17.70 94.11 67.16 -19.35 94.42 65.43 -20.76 94.86 65.85 2 0 18.26-999 ?-999 ?-999 ? O2 SO4 H2010 mTHR~H 194 -19.03 92.37 66.74 -19.79 92.10 66.15 -16.95 91.18 67.47 -16.13 91.19 68.40 -18.44 91.48 67.72 -19.26 90.19 67.77 2 0 15.22-999 ?-999 ?-999 ? O2 SO4 H2010 mILE~H 195 -16.59 90.93 66.21 -17.35 90.92 65.56 -14.32 91.93 66.06 -13.26 91.89 66.70 -15.18 90.68 65.87 -15.01 90.10 64.43 3 0 13.69-999 ?-999 ?-999 ? O2 SO4 H2010 mLYS~H 196 -14.78 93.04 65.51 -15.66 92.92 65.04 -13.84 94.74 67.06 -12.76 95.23 67.40 -14.08 94.32 65.59 -14.86 95.38 64.81 2 0 14.80-999 ?-999 ?-999 ? O2 SO4 H2010 mSER~H 197 -14.82 94.51 67.92 -15.61 94.06 67.50 -13.95 93.94 70.20 -13.44 94.36 71.22 -14.75 94.88 69.33 -16.16 95.01 69.93 2 0 13.42-999 ?-999 ?-999 ? O2 SO4 H2010 mGLY~H 198 -13.88 92.66 69.82 -14.32 92.45 68.95 -11.72 91.44 70.32 -11.02 90.78 71.09 -13.19 91.69 70.65-999.99-999.99-999.99 1 0 9.89-999 ?-999 ?-999 ? O2 SO4 H2010 mLEU~H 199 -11.25 91.94 69.18 -11.90 92.51 68.67 -8.93 92.57 69.49 -9.21 93.75 69.70 -9.89 91.68 68.75 -9.71 91.89 67.22 3 0 9.21-999 ?-999 ?-999 ? O2 SO4 H2010 mARG~H 200 -7.77 92.02 69.85 -7.72 91.03 69.71 -5.44 92.59 69.57 -5.42 91.69 68.72 -6.69 92.82 70.42 -6.45 92.46 71.89 2 0 -7.96-999 ?-999 ?-999 ? O1 SO4 H2010s mTYR~H 201 -4.41 93.39 69.79 -4.56 94.05 70.52 -2.62 91.87 69.00 -2.30 91.35 67.94 -3.18 93.30 69.02 -2.17 94.30 69.58 3 0 8.96-999 ?-999 ?-999 ? O1 SO4 H2010 mTHR~H 202 -2.53 91.25 70.17 -2.89 91.79 70.93 -2.85 88.77 69.79 -2.35 87.75 69.32 -1.96 89.90 70.30 -1.57 89.59 71.78 2 0 6.33-999 ?-999 ?-999 ? O1 SO4 H2010 mTHR~H 203 -4.15 88.89 70.00 -4.44 89.73 70.45 -5.38 87.93 68.11 -5.73 86.94 67.51 -5.06 87.84 69.59 -6.36 87.82 70.43 2 0 -6.09-999 ?-999 ?-999 ? O2 SO4 H2010s mALA~H 204 -5.28 89.13 67.53 -5.19 89.89 68.17 -4.13 88.57 65.41 -4.30 87.91 64.41 -5.30 89.30 66.07 -5.27 90.75 65.72 2 0 9.80-999 ?-999 ?-999 ? O2 SO4 H2010 mVAL~H 205 -2.92 88.72 65.95 -2.89 89.34 66.73 -1.91 86.50 65.58 -1.51 85.74 64.70 -1.75 88.01 65.42 -0.42 88.53 66.04 3 0 10.54-999 ?-999 ?-999 ? O1 SO4 H2010 mTHR~H 206 -2.50 86.08 66.70 -2.72 86.82 67.35 -3.70 84.06 65.82 -3.39 82.97 65.28 -2.81 84.67 66.93 -3.41 84.45 68.35 2 0 9.24-999 ?-999 ?-999 ? O1 SO4 H2010 mLEU~H 207 -4.80 84.75 65.51 -4.98 85.53 66.11 -4.93 84.41 63.05 -5.07 83.50 62.24 -5.66 84.39 64.40 -6.84 85.36 64.33 3 0 11.17-999 ?-999 ?-999 ? O2 SO4 H2010 mLEU~H 208 -4.14 85.45 62.80 -4.12 86.14 63.52 -2.50 84.28 61.33 -2.45 83.71 60.21 -3.36 85.53 61.57 -2.48 86.78 61.61 3 0 14.14-999 ?-999 ?-999 ? O2 SO4 H2010 mLEU~H 209 -1.79 83.88 62.37 -1.95 84.41 63.20 -1.62 81.43 62.16 -1.17 80.53 61.46 -0.87 82.74 62.28 0.10 82.74 63.48 3 0 14.54-999 ?-999 ?-999 ? O1 SO4 H2010 mALA~H 210 -2.77 81.31 62.82 -3.03 82.12 63.34 -4.06 79.86 61.33 -4.01 78.73 60.80 -3.55 80.07 62.76 -4.72 80.11 63.73 2 0 14.37-999 ?-999 ?-999 ? O2 SO4 H2010 mTYR~H 211 -4.56 80.94 60.75 -4.53 81.76 61.32 -4.03 80.57 58.38 -4.21 79.65 57.60 -5.12 80.92 59.40 -5.79 82.26 59.08 3 0 16.92-999 ?-999 ?-999 ? O2 SO4 H2010 mPHE~H 212 -2.91 81.28 58.42 -2.84 81.94 59.17 -1.08 79.79 57.58 -0.50 79.29 56.63 -1.87 81.08 57.41 -0.95 82.30 57.28 3 0 16.72-999 ?-999 ?-999 ? O4 SO4 C2001 mALA~H 213 -1.07 79.25 58.80 -1.46 79.84 59.50 -1.41 76.83 58.43 -0.92 75.79 58.03 -0.52 77.90 59.05 -0.37 77.65 60.54 2 0 16.96-999 ?-999 ?-999 ? O4 SO4 C2001 mALA~H 214 -2.72 77.08 58.36 -2.96 78.02 58.60 -4.24 76.08 56.53 -4.61 75.03 56.03 -3.70 76.06 57.97 -4.86 76.01 58.96 2 0 15.33-999 ?-999 ?-999 ? O4 SO4 C2001 mILE~H 215 -4.35 77.26 55.88 -4.18 78.06 56.46 -3.56 76.57 53.73 -2.93 75.74 54.35 -4.69 77.30 54.43 -4.78 78.76 53.88 3 0 12.51-999 ?-999 ?-999 ? O4 SO4 C2001 mGLY~H 216 -3.27 76.74 52.45 -2.28 76.77 52.33 -3.50 75.81 50.47 -3.87 74.64 50.60 -4.17 76.89 51.32-999.99-999.99-999.99 1 0 9.48-999 ?-999 ?-999 ? O4 SO4 C2001 mSER~H 217 -2.45 76.12 49.69 -2.17 75.30 49.18 -2.37 78.63 50.17 -1.66 79.60 50.43 -1.75 77.42 49.52 -1.52 77.71 48.03 2 0 8.16-999 ?-999 ?-999 ? O4 SO4 C2001