REMARK SOURCE hebe.pdb 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 >ILE.A 4 19.85 63.88 -9.87 19.28 62.62 -9.58 19.56 63.25 -9.73 3 0 6.38 -999 ? O3 SO4 A2006 >ASN.A 5 24.35 66.69 -11.46 24.32 68.20 -9.96 24.33 67.45 -10.71 2 0 -4.95 -999 ? O4 SO4 A2006s >ILE.A 6 27.80 62.75 -9.68 28.97 62.05 -9.70 28.38 62.40 -9.69 3 0 -4.27 -999 ? O3 SO4 A2006s >TYR.A 7 29.21 67.77 -9.05 31.16 67.03 -10.94 30.18 67.40 -10.00 3 0 5.25 -999 ? O4 SO4 A2006 >GLN.A 8 23.57 70.30 -6.13 22.83 71.76 -7.52 23.20 71.03 -6.83 2 0 -8.04 -999 ? O2 SO4 A2007s >ASN~A 9 21.83 64.14 -6.68 20.57 65.83 -6.78 21.20 64.99 -6.73 2 0 5.97 -999 ? O2 SO4 A2007 >PRO~A 10 26.30 63.34 -3.00 25.42 62.54 -4.95 25.86 62.94 -3.97 3 0 5.56 -999 ? O1 SO4 A2007 >GLY~A 11 23.81 59.26 -3.24 23.70 59.59 -3.99 23.76 59.43 -3.62 1 0 7.08 -999 ? O1 SO4 A2007 >GLN~A 12 19.00 59.60 -7.25 17.83 57.91 -6.61 18.42 58.75 -6.93 2 0 10.79 -999 ? O3 SO4 A2006 >SER~A 13 23.70 59.13 -8.88 24.04 61.53 -9.17 23.87 60.33 -9.02 2 0 3.89 -999 ? O3 SO4 A2006 >LEU~A 14 26.89 56.62 -6.17 28.81 57.65 -6.16 27.85 57.14 -6.16 3 0 9.04 -999 ? O3 SO4 A2006 >ALA~A 15 23.05 54.23 -6.17 21.92 54.61 -5.22 22.48 54.42 -5.70 2 0 11.62 -999 ? O3 SO4 A2006 >ASN~A 16 21.51 55.64 -10.63 19.63 56.55 -10.28 20.57 56.09 -10.45 2 0 8.85 -999 ? O3 SO4 A2006 >ILE~A 17 26.50 53.73 -11.00 27.62 54.46 -11.50 27.06 54.10 -11.25 3 0 9.16 -999 ? O3 SO4 A2006 >TYR~A 18 27.11 50.77 -6.90 29.88 51.09 -6.83 28.49 50.93 -6.87 3 0 13.71 -999 ? O3 SO4 A2006 >LYS~A 19 21.51 49.48 -9.00 15.49 51.32 -9.72 18.50 50.40 -9.36 2 0 15.48 -999 ? O3 SO4 A2006 >GLY~A 20 22.70 48.72 -12.55 22.95 48.41 -11.84 22.83 48.57 -12.19 1 0 14.49 -999 ? O3 SO4 A2006 >PHE~A 21 27.71 47.86 -11.30 29.39 49.71 -12.52 28.55 48.78 -11.91 3 0 14.39 -999 ? O1 SO4 A2006 >ALA~A 22 23.42 44.56 -8.91 22.68 45.19 -7.73 23.05 44.88 -8.32 2 0 18.61 -999 ? O3 SO4 A2006 >ARG~A 23 18.79 45.22 -14.65 20.53 43.88 -16.82 19.66 44.55 -15.73 2 0 20.14 -999 ? O3 SO4 A2006 >GLN~A 24 24.42 44.26 -15.32 26.13 45.45 -15.70 25.27 44.85 -15.51 2 0 17.60 -999 ? O1 SO4 A2006 >CSS~A 25 24.87 40.40 -10.89 27.01 41.89 -9.75 25.94 41.14 -10.32 2 0 21.35 -999 ? O3 SO4 A2006 >ASN~A 26 21.55 38.38 -8.54 19.96 37.03 -8.10 20.75 37.71 -8.32 2 0 26.86 -999 ? O3 SO4 A2006 >PRO.A 27 18.48 39.42 -13.01 18.63 40.15 -10.90 18.56 39.78 -11.95 3 0 24.16 -999 ? O3 SO4 A2006 >GLY.A 28 16.32 38.92 -7.82 17.02 39.32 -7.75 16.67 39.12 -7.78 1 0 25.83 -999 ? CH3 ACY F2016 >PHE.A 29 20.95 41.73 -4.68 22.27 43.27 -2.75 21.61 42.50 -3.72 3 0 22.60 -999 ? O3 SO4 A2006 >VAL.A 30 16.69 43.33 -3.64 14.82 43.09 -2.52 15.76 43.21 -3.08 3 0 20.32 -999 ? CH3 ACY F2016 >PHE.A 31 19.69 48.50 -5.36 21.53 50.62 -5.32 20.61 49.56 -5.34 3 0 15.93 -999 ? O3 SO4 A2006 >PRO~A 32 20.81 47.78 -0.49 18.75 48.14 -1.32 19.78 47.96 -0.90 3 0 17.81 -999 ? O1 SO4 A2007 >GLU~A 33 17.14 52.86 -4.77 15.45 53.28 -5.95 16.30 53.07 -5.36 2 0 15.10 -999 ? O3 SO4 A2007 >ALA~A 34 16.92 54.16 0.38 15.72 53.95 1.32 16.32 54.05 0.85 2 0 12.89 -999 ? O3 SO4 A2007 >GLN~A 35 18.96 51.31 4.10 17.50 49.98 3.30 18.23 50.64 3.70 2 0 16.18 -999 ? CH3 ACY F2016 >THR~A 36 22.37 53.32 -0.46 22.89 51.86 -1.96 22.63 52.59 -1.21 2 0 13.73 -999 ? O1 SO4 A2007 >ILE~A 37 19.82 57.34 -1.82 18.80 57.85 -2.64 19.31 57.60 -2.23 3 0 8.79 -999 ? O3 SO4 A2007 >GLU~A 38 20.49 58.17 4.70 19.00 57.74 6.16 19.75 57.95 5.43 2 0 9.93 -999 ? O3 SO4 A2007 >ALA~A 39 24.68 56.49 3.05 24.99 55.02 2.99 24.83 55.75 3.02 2 0 10.92 -999 ? O1 SO4 A2007 >TRP~A 40 28.09 55.68 -0.37 27.33 53.08 -3.25 27.71 54.38 -1.81 3 0 12.11 -999 ? O1 SO4 A2007 >ASP~A 41 23.26 61.64 0.87 22.32 61.88 -1.01 22.79 61.76 -0.07 2 0 3.82 -999 ? O1 SO4 A2007 >ILE~A 42 26.86 60.20 5.07 26.94 59.39 6.24 26.90 59.79 5.66 3 0 8.69 -999 ? O1 SO4 A2007 >PRO~A 43 30.42 61.23 2.32 29.04 62.77 3.23 29.73 62.00 2.77 3 0 7.86 -999 ? O1 SO4 A2007 >LEU~A 44 26.55 65.87 0.18 26.26 67.61 -1.18 26.41 66.74 -0.50 3 0 -3.60 -999 ? O1 SO4 A2007s >ARG~A 45 21.44 64.60 5.24 20.04 65.13 7.94 20.74 64.87 6.59 2 0 -7.39 -999 ? O3 SO4 A2007s >LEU~A 46 29.00 65.81 7.14 28.87 64.27 8.68 28.94 65.04 7.91 3 0 9.65 -999 ? O4 SO4 A2007 >HIS~A 47 31.76 68.58 5.11 32.98 68.12 6.76 32.37 68.35 5.93 3 0 11.05 -999 ? O4 SO4 A2007 >PRO~A 48 25.59 71.44 4.65 27.17 71.01 3.10 26.38 71.23 3.87 3 0 6.08 -999 ? O4 SO4 A2007 >GLU~A 49 30.25 76.32 2.23 28.54 77.57 2.55 29.40 76.94 2.39 2 0 11.90 -999 ? O4 SO4 A2007 >PHE~A 50 31.82 69.24 0.15 33.59 67.92 1.91 32.70 68.58 1.03 3 0 10.11 -999 ? O1 SO4 A2007 >ILE~A 51 27.12 72.33 -3.66 27.43 71.60 -4.87 27.27 71.97 -4.26 3 0 7.95 -999 ? O2 SO4 A2007 >PRO~A 52 31.02 76.43 -3.03 28.83 76.14 -2.67 29.93 76.28 -2.85 3 0 12.28 -999 ? O4 SO4 A2007 >GLY~A 53 25.33 78.53 -2.68 25.60 77.85 -3.04 25.47 78.19 -2.86 1 0 12.09 -999 ? O4 SO4 A2007 >GLY~A 54 23.94 75.74 -4.90 24.59 76.15 -5.07 24.27 75.95 -4.99 1 0 9.74 -999 ? O2 SO4 A2007 >ASP~A 55 27.11 77.86 -7.80 27.79 78.32 -9.75 27.45 78.09 -8.78 2 0 13.78 -999 ? O4 SO4 A2006 >ILE~A 56 27.34 72.00 -9.57 26.41 71.29 -10.30 26.88 71.64 -9.94 3 0 7.33 -999 ? O4 SO4 A2006 >SER~A 57 30.55 75.19 -11.13 30.10 77.55 -11.49 30.32 76.37 -11.31 2 0 13.15 -999 ? O4 SO4 A2006 >LYS~A 58 32.13 76.29 -7.84 32.29 82.67 -7.89 32.21 79.48 -7.86 2 0 19.27 -999 ? O4 SO4 A2006 >ALA~A 59 31.87 72.82 -6.23 31.22 71.60 -6.86 31.55 72.21 -6.55 2 0 10.13 -999 ? O4 SO4 A2006 >ASP~A 60 34.58 71.26 -2.50 36.41 70.67 -1.61 35.49 70.96 -2.05 2 0 14.40 -999 ? O1 SO4 A2007 >GLN~A 61 39.47 70.62 -7.76 41.00 71.90 -8.56 40.23 71.26 -8.16 2 0 16.59 -999 ? O4 SO4 A2006 >GLN~A 62 41.15 67.24 -3.13 41.80 68.28 -4.91 41.47 67.76 -4.02 2 0 17.53 -999 ? O4 SO4 A2006 >TYR~A 63 32.51 66.85 -2.86 29.84 66.05 -3.26 31.17 66.45 -3.06 3 0 8.74 -999 ? O1 SO4 A2007 >SER~A 64 34.45 66.62 -7.14 33.63 68.83 -7.51 34.04 67.73 -7.32 2 0 9.71 -999 ? O4 SO4 A2006 >THR~A 65 37.65 64.59 -7.73 39.74 65.03 -7.90 38.70 64.81 -7.82 2 0 14.10 -999 ? O4 SO4 A2006 >LEU~A 66 35.89 62.37 -3.87 37.25 62.18 -2.12 36.57 62.28 -2.99 3 0 14.16 -999 ? O1 SO4 A2007 >LEU~A 67 32.07 62.58 -7.28 30.54 62.73 -5.70 31.30 62.66 -6.49 3 0 8.32 -999 ? O4 SO4 A2006 >ALA~A 68 35.03 61.50 -10.66 35.97 62.58 -11.19 35.50 62.04 -10.93 2 0 9.30 -999 ? O1 SO4 A2006 >GLN~A 69 39.25 58.95 -7.77 39.92 59.39 -5.77 39.58 59.17 -6.77 2 0 15.65 -999 ? O1 SO4 A2006 >GLU~A 70 32.42 56.26 -6.54 33.94 55.24 -5.43 33.18 55.75 -5.99 2 0 13.42 -999 ? O1 SO4 A2006 >ILE~A 71 32.44 58.76 -12.84 31.57 59.66 -13.49 32.00 59.21 -13.17 3 0 6.21 -999 ? O1 SO4 A2006 >ALA~A 72 36.10 56.09 -13.44 37.48 56.76 -13.28 36.79 56.42 -13.36 2 0 12.10 -999 ? O1 SO4 A2006 >ASN~A 73 35.96 53.01 -9.58 35.86 51.01 -8.82 35.91 52.01 -9.20 2 0 15.69 -999 ? O1 SO4 A2006 >GLY~A 74 32.39 52.35 -12.48 33.11 52.35 -12.88 32.75 52.35 -12.68 1 0 11.94 -999 ? O1 SO4 A2006 >VAL~A 75 33.75 52.07 -16.01 34.37 53.55 -17.55 34.06 52.81 -16.78 3 0 12.59 -999 ? O1 SO4 A2006 >THR~A 76 36.40 49.60 -14.76 38.32 49.91 -13.80 37.36 49.76 -14.28 2 0 17.18 -999 ? O1 SO4 A2006 >ILE~A 77 32.83 47.97 -11.90 32.19 47.83 -10.57 32.51 47.90 -11.24 3 0 16.22 -999 ? O1 SO4 A2006 >GLY~A 78 31.84 47.36 -16.21 32.63 47.15 -16.03 32.24 47.26 -16.12 1 0 16.43 -999 ? O1 SO4 A2006 >PHE~A 79 37.31 46.24 -19.05 39.13 44.89 -20.69 38.22 45.57 -19.87 3 0 21.43 -999 ? O1 SO4 A2006 >ARG~A 80 38.52 44.00 -12.71 37.17 43.77 -9.93 37.85 43.88 -11.32 2 0 22.04 -999 ? O1 SO4 A2006 >MET?A 81 32.16 42.19 -15.35 29.41 42.58 -13.22 30.79 42.38 -14.28 2 0 20.51 -999 ? O1 SO4 A2006 >VAL~A 82 33.04 40.06 -18.38 33.32 40.48 -20.54 33.18 40.27 -19.46 3 0 24.09 -999 ? O1 SO4 A2006 >ASN~A 83 37.40 38.13 -17.61 37.52 38.06 -19.73 37.46 38.09 -18.67 2 0 27.57 -999 ? O1 SO4 A2006 >GLU~A 84 37.87 39.43 -13.34 39.13 40.91 -12.57 38.50 40.17 -12.95 2 0 25.14 -999 ? O1 SO4 A2006 >LYS~A 85 31.70 38.62 -12.65 26.14 38.86 -13.94 28.92 38.74 -13.29 2 0 24.11 -999 ? O1 SO4 A2006 >GLU~A 86 32.93 34.13 -8.47 31.19 33.48 -7.45 32.06 33.81 -7.96 2 0 30.47 -999 ? O1 SO4 A2006 >ARG~A 87 38.24 39.19 -7.04 38.72 40.70 -4.40 38.48 39.95 -5.72 2 0 26.88 -999 ? O1 SO4 A2006 >VAL~A 88 32.98 41.50 -8.86 32.99 42.77 -10.71 32.98 42.13 -9.79 3 0 22.04 -999 ? O1 SO4 A2006 >CSS~A 89 29.52 40.42 -7.75 28.26 40.34 -10.20 28.89 40.38 -8.97 2 0 22.96 -999 ? O1 SO4 A2006 >ASN~A 90 30.04 36.55 -5.00 28.26 35.72 -5.85 29.15 36.14 -5.42 2 0 28.23 -999 ? O3 SO4 A2006 >VAL~A 91 33.01 39.74 -3.15 35.00 38.76 -3.12 34.00 39.25 -3.14 3 0 26.98 -999 ? O1 SO4 A2006 >GLU.A 92 35.15 42.95 -5.71 36.10 43.34 -7.59 35.62 43.15 -6.65 2 0 22.51 -999 ? O1 SO4 A2006 >ILE~A 93 29.17 44.79 -6.44 28.94 45.83 -7.53 29.06 45.31 -6.98 3 0 18.91 -999 ? O3 SO4 A2006 >LEU~A 94 26.14 41.18 -3.84 24.89 41.06 -5.68 25.51 41.12 -4.76 3 0 23.21 -999 ? O3 SO4 A2006 >PRO~A 95 29.65 40.62 -0.86 28.17 42.26 -0.66 28.91 41.44 -0.76 3 0 24.68 -999 ? O1 SO4 A2007 >LEU~A 96 29.91 46.80 -1.03 30.39 48.88 -1.52 30.15 47.84 -1.28 3 0 18.98 -999 ? O1 SO4 A2007 >LEU~A 97 24.68 46.84 -1.94 24.75 48.08 -3.72 24.72 47.46 -2.83 3 0 18.28 -999 ? O1 SO4 A2007 >THR~A 98 23.98 44.60 1.88 24.26 42.55 1.13 24.12 43.58 1.50 2 0 22.90 -999 ? O1 SO4 A2007 >SER~A 99 26.54 45.46 4.57 28.83 46.25 4.03 27.69 45.85 4.30 2 0 20.36 -999 ? O1 SO4 A2007 >MET?A 100 25.98 49.24 4.29 27.68 52.12 1.68 26.83 50.68 2.99 2 0 14.13 -999 ? O1 SO4 A2007 >ALA~A 101 22.19 48.83 4.45 21.34 48.06 3.43 21.76 48.44 3.94 2 0 17.74 -999 ? O1 SO4 A2007 >GLN~A 102 22.24 44.13 6.92 23.46 42.38 6.75 22.85 43.25 6.84 2 0 21.44 -999 ? O ACY A2018 >ASN~A 103 26.36 49.01 8.67 27.48 47.21 8.88 26.92 48.11 8.77 2 0 18.91 -999 ? O ACY A2018 >LEU~A 104 22.70 52.63 7.06 21.63 54.56 7.22 22.17 53.60 7.14 3 0 13.65 -999 ? CH3 ACY A2018 >ASP~A 105 19.11 49.26 9.33 18.06 49.81 7.54 18.59 49.53 8.44 2 0 13.78 -999 ? CH3 ACY A2018 >ARG~A 106 23.97 46.64 15.02 21.90 44.35 15.11 22.94 45.50 15.06 2 0 15.60 -999 ? O ACY A2018 >ILE~A 107 24.25 53.61 12.33 25.40 54.24 11.87 24.83 53.92 12.10 3 0 12.06 -999 ? O ACY A2018 >LYS~A 108 19.79 54.40 13.14 17.32 56.21 7.76 18.55 55.30 10.45 2 0 10.24 -999 ? CH3 ACY A2018 >ALA~A 109 18.53 52.12 15.96 18.31 50.62 15.90 18.42 51.37 15.93 2 0 8.57 -999 ? O ACY A2018 >ARG~A 110 23.48 49.92 18.64 25.06 47.35 18.30 24.27 48.63 18.47 2 0 14.16 -999 ? O ACY A2018 >PHE~A 111 24.56 56.05 17.24 26.93 54.65 17.84 25.75 55.35 17.54 3 0 10.26 -999 ? O ACY A2018 >GLY~A 112 18.61 57.68 16.80 19.24 57.70 16.25 18.92 57.69 16.52 1 0 -3.53 -999 ? O ACY A2018s >SER.A 113 17.47 60.06 14.05 15.89 61.61 15.03 16.68 60.83 14.54 2 0 -3.61 -999 ? CH3 ACY A2018s >GLY~A 114 20.35 62.45 14.76 20.47 61.63 14.79 20.41 62.04 14.77 1 0 6.19 -999 ? OXT ACY A2018 >TYR~A 115 22.42 58.47 11.91 22.02 58.67 9.14 22.22 58.57 10.53 3 0 10.04 -999 ? CH3 ACY A2018 >LEU~A 116 24.20 63.19 10.90 24.52 63.42 8.78 24.36 63.30 9.84 3 0 9.76 -999 ? O4 SO4 A2007 >ASP~A 117 25.10 64.11 16.22 23.95 65.86 15.86 24.53 64.99 16.04 2 0 10.00 -999 ? OXT ACY A2018 >ARG~A 118 27.88 58.90 18.04 30.08 57.62 19.75 28.98 58.26 18.89 2 0 14.08 -999 ? O ACY A2018 >PHE~A 119 28.97 60.13 10.93 27.65 57.67 10.59 28.31 58.90 10.76 3 0 13.45 -999 ? O1 SO4 A2007 >LYS~A 120 30.86 65.37 13.47 25.54 68.58 12.69 28.20 66.98 13.08 2 0 11.94 -999 ? O4 SO4 A2007 >GLY.A 121 33.88 66.81 15.30 33.99 66.32 14.71 33.94 66.56 15.01 1 0 18.17 -999 ? O4 SO4 A2007 >SER.A 122 36.53 64.61 13.62 36.63 63.60 11.39 36.58 64.10 12.51 2 0 17.62 -999 ? O1 SO4 A2007 >PRO.A 123 40.82 64.40 12.86 39.17 65.87 12.49 39.99 65.13 12.67 3 0 20.66 -999 ? O4 SO4 A2003 >ASN.A 124 38.63 63.25 8.56 40.39 62.21 9.20 39.51 62.73 8.88 2 0 19.73 -999 ? O1 SO4 A2007 >VAL.A 125 36.71 66.87 6.21 37.08 68.98 5.63 36.89 67.92 5.92 3 0 15.11 -999 ? O1 SO4 A2007 >TYR.A 126 37.64 65.81 1.67 37.76 68.42 0.75 37.70 67.11 1.21 3 0 14.70 -999 ? O1 SO4 A2007 >PRO.A 127 34.14 61.05 1.75 35.41 61.43 3.56 34.78 61.24 2.65 3 0 12.61 -999 ? O1 SO4 A2007 >THR.A 128 38.56 59.38 2.44 38.34 59.70 0.31 38.45 59.54 1.38 2 0 16.25 -999 ? O1 SO4 A2007 >ASP.A 129 40.41 62.70 5.55 40.51 64.46 4.31 40.46 63.58 4.93 2 0 17.89 -999 ? O1 SO4 A2007 >VAL^A 130 43.21 59.51 7.06 44.01 57.50 6.55 43.61 58.50 6.80 3 0 18.66 -999 ? O2 SO4 A2003 >GLY^A 131 44.62 61.30 10.08 44.42 60.51 10.25 44.52 60.91 10.17 1 0 17.70 -999 ? O2 SO4 A2003 >PHE^A 132 48.13 61.45 12.72 49.79 61.53 10.44 48.96 61.49 11.58 3 0 15.96 -999 ? O4 SO4 A2003 >SER.A 133 43.69 59.68 16.53 44.28 57.55 17.58 43.99 58.61 17.06 2 0 10.71 -999 ? O4 SO4 A2003 >THR.A 134 43.56 61.32 19.97 42.46 63.12 20.49 43.01 62.22 20.23 2 0 15.12 -999 ? O4 SO4 A2003 >ASP.A 135 46.65 59.27 23.17 47.43 60.87 24.40 47.04 60.07 23.79 2 0 11.00 -999 ? O4 SO4 A2003 >ALA.A 136 43.46 58.73 26.26 43.62 57.48 27.13 43.54 58.10 26.70 2 0 10.56 -999 ? O4 SO4 A2003 >SER.A 137 44.81 62.00 27.74 47.14 62.28 27.12 45.97 62.14 27.43 2 0 13.03 -999 ? O4 SO4 A2003 >GLY.A 138 43.37 63.99 24.84 44.11 63.80 24.76 43.74 63.90 24.80 1 0 15.38 -999 ? O4 SO4 A2003 >GLY.A 139 46.38 64.66 22.60 46.15 63.87 22.59 46.27 64.27 22.60 1 0 14.82 -999 ? O4 SO4 A2003 >ILE.A 140 48.19 63.76 18.15 47.76 63.88 16.79 47.97 63.82 17.47 3 0 14.72 -999 ? O4 SO4 A2003 >SER.A 141 51.18 61.11 20.71 50.36 59.81 22.59 50.77 60.46 21.65 2 0 9.50 -999 ? O4 SO4 A2003 >GLN.A 142 54.81 57.22 21.73 54.25 58.75 23.09 54.53 57.98 22.41 2 0 9.39 -999 ? O4 SO4 A2003 >GLU.A 143 50.61 56.55 24.14 51.69 54.76 24.24 51.15 55.66 24.19 2 0 4.89 -999 ? O4 SO4 A2003 >SER.A 144 47.82 57.40 18.85 47.59 59.70 19.40 47.70 58.55 19.13 2 0 10.34 -999 ? O4 SO4 A2003 >GLY.A 145 47.16 55.68 15.56 46.67 56.35 15.65 46.92 56.01 15.61 1 0 9.51 -999 ? O2 SO4 A2003 >LEU^A 146 45.06 54.71 11.44 46.86 54.64 10.10 45.96 54.67 10.77 3 0 12.88 -999 ? O2 SO4 A2003 >LEU^A 147 41.63 59.17 13.24 39.80 59.99 14.07 40.72 59.58 13.66 3 0 15.75 -999 ? O2 SO4 A2003 >VAL^A 148 40.05 57.35 9.04 40.36 55.20 8.54 40.20 56.28 8.79 3 0 17.30 -999 ? O2 SO4 A2003 >SER.A 149 37.01 59.22 7.63 35.65 57.24 8.05 36.33 58.23 7.84 2 0 16.89 -999 ? O1 SO4 A2007 >TYR.A 150 33.04 61.70 8.30 33.08 63.19 5.93 33.06 62.44 7.11 3 0 12.46 -999 ? O1 SO4 A2007 >GLY.A 151 35.69 58.97 13.30 35.80 58.49 12.69 35.74 58.73 12.99 1 0 18.61 -999 ? O2 SO4 A2003 >VAL^A 152 36.89 55.44 12.44 36.46 53.97 10.90 36.68 54.71 11.67 3 0 16.82 -999 ? O2 SO4 A2003 >ASN^A 153 39.33 55.46 16.58 41.14 55.58 17.73 40.24 55.52 17.15 2 0 10.97 -999 ? O2 SO4 A2003 >LEU.A 154 42.45 51.97 12.72 41.56 51.44 10.72 42.01 51.70 11.72 3 0 12.49 -999 ? O2 SO4 A2003 >ARG.A 155 46.76 52.87 18.63 48.13 51.37 20.98 47.44 52.12 19.81 2 0 -2.84 -999 ? O2 SO4 A2003s >THR.A 156 41.43 51.66 19.69 40.67 53.60 20.29 41.05 52.63 19.99 2 0 9.47 -999 ? O2 SO4 A2003 >LEU.A 157 39.47 49.26 15.97 38.33 48.18 14.41 38.90 48.72 15.19 3 0 11.81 -999 ? O2 SO4 A2003 >THR~A 158 38.88 46.25 19.73 37.40 46.89 21.23 38.14 46.57 20.48 2 0 11.40 -999 ? O2 SO4 A2003 >PRO~A 159 40.67 42.31 20.48 39.03 43.14 19.18 39.85 42.72 19.83 3 0 10.83 -999 ? O2 SO4 A2003 >GLY~A 160 35.17 42.44 19.78 35.56 42.87 19.23 35.36 42.65 19.50 1 0 15.01 -999 ? O2 SO4 A2003 >THR~A 161 34.35 45.26 17.33 34.40 47.42 17.42 34.37 46.34 17.38 2 0 14.97 -999 ? O2 SO4 A2003 >TRP~A 162 39.00 41.51 13.08 39.41 44.46 10.47 39.20 42.99 11.77 3 0 14.97 -999 ? O2 SO4 A2003 >GLN~A 163 35.98 38.83 16.52 36.43 36.97 15.57 36.21 37.90 16.04 2 0 18.08 -999 ? O2 SO4 A2003 >ALA~A 164 31.15 42.11 14.99 30.69 42.97 16.16 30.92 42.54 15.58 2 0 19.69 -999 ? O2 SO4 A2003 >MET?A 165 32.03 44.20 11.92 35.04 47.13 12.14 33.53 45.67 12.03 2 0 16.80 -999 ? O2 SO4 A2003 >THR~A 166 30.13 43.33 8.74 28.03 42.69 8.57 29.08 43.01 8.66 2 0 22.29 -999 ? O ACY A2018 >LEU~A 167 33.87 45.07 6.82 34.94 46.95 6.65 34.40 46.01 6.74 3 0 20.96 -999 ? O2 SO4 A2003 >PRO~A 168 32.08 45.30 1.83 33.16 43.75 3.02 32.62 44.53 2.42 3 0 23.05 -999 ? O1 SO4 A2007 >GLU~A 169 35.74 39.05 2.49 36.05 38.63 4.54 35.89 38.84 3.52 2 0 23.68 -999 ? O2 SO4 A2003 >ASP~A 170 38.43 44.50 -1.21 38.58 42.99 -2.68 38.50 43.75 -1.94 2 0 25.66 -999 ? O1 SO4 A2006 >ILE~A 171 36.75 47.52 2.99 35.89 48.67 2.82 36.32 48.09 2.91 3 0 21.94 -999 ? O1 SO4 A2007 >LYS~A 172 38.77 44.37 5.64 38.47 38.60 8.38 38.62 41.48 7.01 2 0 19.71 -999 ? O2 SO4 A2003 >ALA~A 173 42.11 43.51 4.00 42.25 42.67 2.71 42.18 43.09 3.35 2 0 21.10 -999 ? O2 SO4 A2003 >LEU~A 174 42.03 48.17 2.59 42.60 50.15 1.80 42.31 49.16 2.20 3 0 20.68 -999 ? O2 SO4 A2003 >VAL~A 175 42.24 48.30 6.84 40.38 49.36 7.49 41.31 48.83 7.16 3 0 16.44 -999 ? O2 SO4 A2003 >GLY~A 176 43.18 45.24 8.96 43.67 45.83 8.74 43.43 45.53 8.85 1 0 14.45 -999 ? O2 SO4 A2003 >PRO~A 177 47.04 45.28 6.97 46.25 45.86 9.03 46.64 45.57 8.00 3 0 14.37 -999 ? O2 SO4 A2003 >GLY~A 178 46.07 49.42 10.74 45.73 48.76 11.05 45.90 49.09 10.90 1 0 11.45 -999 ? O2 SO4 A2003 >VAL~A 179 43.99 48.08 13.64 42.14 46.87 13.81 43.07 47.47 13.73 3 0 9.95 -999 ? O2 SO4 A2003 >GLY~A 180 45.74 48.82 16.99 46.00 49.08 16.25 45.87 48.95 16.62 1 0 5.68 -999 ? O2 SO4 A2003 >LEU~A 181 48.81 50.13 13.53 50.57 49.75 12.32 49.69 49.94 12.92 3 0 9.10 -999 ? O2 SO4 A2003 >ARG~A 182 52.03 51.08 20.05 52.96 53.07 22.17 52.50 52.07 21.11 2 0 -4.02 -999 ? O4 SO4 A2003s >LEU~A 183 52.19 57.40 15.83 50.65 58.84 15.46 51.42 58.12 15.64 3 0 10.74 -999 ? O4 SO4 A2003 >ASP~A 184 56.27 55.05 17.67 55.45 53.78 19.17 55.86 54.41 18.42 2 0 7.37 -999 ? O4 SO4 A2003 >ALA~A 185 55.28 51.26 14.80 54.01 50.58 14.48 54.64 50.92 14.64 2 0 8.72 -999 ? O1 SO4 A2003 >PRO~A 186 58.55 48.61 13.73 57.50 50.33 12.76 58.03 49.47 13.25 3 0 11.56 -999 ? O1 SO4 A2003 >ASN~A 187 54.63 48.24 9.37 53.45 47.59 11.08 54.04 47.91 10.23 2 0 11.48 -999 ? O1 SO4 A2003 >PHE~A 188 52.09 54.66 11.60 49.96 56.45 11.63 51.03 55.56 11.62 3 0 12.48 -999 ? O4 SO4 A2003 >SER~A 189 54.19 54.78 7.41 55.86 56.20 6.40 55.02 55.49 6.91 2 0 18.44 -999 ? O4 SO4 A2003 >ASP~A 190 54.16 50.49 5.04 56.21 50.54 4.50 55.18 50.51 4.77 2 0 18.68 -999 ? O1 SO4 A2003 >VAL~A 191 50.10 51.00 6.36 49.37 49.53 7.82 49.73 50.26 7.09 3 0 14.91 -999 ? O2 SO4 A2003 >PHE~A 192 49.58 57.09 7.31 49.00 59.86 7.26 49.29 58.47 7.29 3 0 17.56 -999 ? O2 SO4 A2003 >ASN~A 193 51.58 55.09 2.49 51.83 55.53 0.43 51.70 55.31 1.46 2 0 22.73 -999 ? O2 SO4 A2003 >THR~A 194 48.36 52.04 1.81 48.95 49.95 1.66 48.65 51.00 1.73 2 0 20.26 -999 ? O2 SO4 A2003 >ILE~A 195 44.71 52.93 5.08 44.12 52.53 6.27 44.41 52.73 5.68 3 0 17.21 -999 ? O2 SO4 A2003 >LYS~A 196 45.05 56.46 2.35 45.94 61.96 2.37 45.49 59.21 2.36 2 0 23.16 -999 ? O1 SO4 A2007 >SER~A 197 45.75 55.45 -1.33 48.20 55.46 -1.17 46.97 55.46 -1.25 2 0 24.02 -999 ? O2 SO4 A2003 >GLY~A 198 43.34 52.55 -1.34 43.04 53.24 -1.01 43.19 52.90 -1.18 1 0 23.08 -999 ? O1 SO4 A2006 >LEU~A 199 40.11 55.10 1.23 39.62 54.37 3.19 39.87 54.73 2.21 3 0 19.95 -999 ? O1 SO4 A2007 >ARG~A 200 38.03 53.46 -5.45 35.89 51.25 -5.17 36.96 52.35 -5.31 2 0 17.10 -999 ? O1 SO4 A2006 >TYR~A 201 32.47 59.49 -2.06 30.17 60.94 -1.32 31.32 60.22 -1.69 3 0 9.87 -999 ? O1 SO4 A2007 >THR~A 202 31.95 54.85 -1.45 31.63 54.24 -3.49 31.79 54.55 -2.47 2 0 14.11 -999 ? O3 SO4 A2006 >THR~A 203 34.26 52.49 0.46 35.74 51.87 -0.99 35.00 52.18 -0.26 2 0 18.54 -999 ? O1 SO4 A2007 >ALA~A 204 35.30 55.06 3.09 35.89 56.42 2.84 35.59 55.74 2.96 2 0 15.83 -999 ? O1 SO4 A2007 >VAL~A 205 31.56 55.44 3.81 29.98 56.81 3.08 30.77 56.13 3.45 3 0 12.46 -999 ? O1 SO4 A2007 >THR~A 206 31.14 51.63 3.86 30.93 50.06 2.34 31.03 50.84 3.10 2 0 17.35 -999 ? O1 SO4 A2007 >LEU~A 207 35.35 51.87 6.24 37.10 51.39 7.45 36.23 51.63 6.84 3 0 19.71 -999 ? O2 SO4 A2003 >LEU~A 208 32.15 55.76 7.97 31.59 57.59 8.98 31.87 56.68 8.48 3 0 14.87 -999 ? O1 SO4 A2007 >LEU~A 209 28.17 52.49 7.64 26.77 54.10 7.02 27.47 53.30 7.33 3 0 14.71 -999 ? O1 SO4 A2007 >ALA~A 210 30.69 49.09 9.49 31.81 48.44 8.68 31.25 48.77 9.09 2 0 20.86 -999 ? O1 SO4 A2007 >TYR~A 211 34.26 52.17 13.48 35.62 53.14 15.73 34.94 52.66 14.60 3 0 15.99 -999 ? O2 SO4 A2003 >PHE~A 212 30.36 55.13 14.10 32.25 57.11 14.80 31.31 56.12 14.45 3 0 16.12 -999 ? O ACY A2018 >ALA~A 213 27.39 49.74 13.79 26.85 49.23 12.47 27.12 49.49 13.13 2 0 15.57 -999 ? O ACY A2018 >ALA~A 214 29.84 47.40 15.53 30.81 46.74 14.58 30.33 47.07 15.06 2 0 19.27 -999 ? O ACY A2018 >ILE~A 215 32.03 50.98 18.19 32.16 52.28 17.67 32.09 51.63 17.93 3 0 17.25 -999 ? O2 SO4 A2003 >GLY~A 216 31.05 48.27 21.73 31.31 47.74 21.14 31.18 48.01 21.44 1 0 17.59 -999 ? O2 SO4 A2003 >SER~A 217 30.65 44.63 20.54 31.57 42.52 21.43 31.11 43.58 20.99 2 0 18.16 -999 ? O2 SO4 A2003 >ALA~B 2 -33.55 42.09 53.33 -34.32 41.08 54.25 -33.94 41.59 53.79 2 0 41.88 -999 ? O2 SO4 H2005 >GLU~B 3 -32.24 37.58 51.80 -32.19 35.56 51.30 -32.22 36.57 51.55 2 0 46.28 -999 ? O3 SO4 D2009 >ILE~B 4 -29.40 43.86 49.58 -29.78 45.03 50.24 -29.59 44.45 49.91 3 0 37.26 -999 ? O2 SO4 H2005 >ASN~B 5 -25.06 40.63 48.26 -25.27 40.26 46.18 -25.17 40.45 47.22 2 0 37.46 -999 ? O3 SO4 D2009 >ILE~B 6 -21.53 44.92 48.44 -20.13 45.32 48.57 -20.83 45.12 48.50 3 0 33.25 -999 ? O3 SO4 C2001 >TYR~B 7 -20.78 40.97 44.46 -18.50 39.91 45.67 -19.64 40.44 45.06 3 0 32.06 -999 ? O3 SO4 D2009 >GLN~B 8 -26.36 40.77 42.52 -27.44 38.95 42.80 -26.90 39.86 42.66 2 0 37.67 -999 ? O2 SO4 D2002 >ASN~B 9 -28.09 45.59 46.53 -29.39 44.03 45.85 -28.74 44.81 46.19 2 0 37.63 -999 ? O ACY B2017 >PRO~B 10 -24.10 48.47 43.38 -24.60 47.89 45.49 -24.35 48.18 44.44 3 0 31.65 -999 ? O ACY B2017 >GLY~B 11 -26.00 51.54 46.35 -26.11 50.80 46.75 -26.06 51.17 46.55 1 0 29.85 -999 ? O2 SO4 H2005 >GLN~B 12 -30.09 48.77 49.98 -32.17 48.82 49.66 -31.13 48.80 49.82 2 0 33.46 -999 ? O2 SO4 H2005 >SER~B 13 -25.33 48.16 50.65 -25.21 46.00 49.56 -25.27 47.08 50.10 2 0 35.31 -999 ? O2 SO4 H2005 >LEU~B 14 -22.31 51.86 49.82 -20.57 51.04 48.83 -21.44 51.45 49.33 3 0 28.91 -999 ? O4 SO4 C2001 >ALA~B 15 -26.10 53.51 51.82 -27.43 53.56 51.09 -26.76 53.54 51.46 2 0 28.04 -999 ? O2 SO4 H2005 >ASN~B 16 -26.91 49.72 54.87 -28.85 49.07 54.18 -27.88 49.39 54.53 2 0 33.07 -999 ? O2 SO4 H2005 >ILE~B 17 -21.83 51.37 55.30 -20.64 50.65 55.17 -21.23 51.01 55.23 3 0 30.90 -999 ? O4 SO4 C2001 >TYR~B 18 -21.49 56.21 53.54 -18.81 56.03 52.82 -20.15 56.12 53.18 3 0 25.87 -999 ? O1 SO4 H2005 >LYS~B 19 -26.46 56.00 57.12 -32.65 54.80 57.92 -29.56 55.40 57.52 2 0 29.42 -999 ? O2 SO4 H2005 >GLY~B 20 -24.78 54.49 60.20 -24.52 55.13 59.72 -24.65 54.81 59.96 1 0 29.31 -999 ? O2 SO4 H2005 >PHE~B 21 -19.92 56.03 58.45 -18.10 53.92 58.10 -19.01 54.97 58.27 3 0 28.38 -999 ? O4 SO4 C2001 >ALA~B 22 -24.39 59.84 59.32 -25.41 59.97 58.19 -24.90 59.91 58.75 2 0 23.51 -999 ? O2 SO4 H2005 >ARG~B 23 -28.03 56.18 64.71 -30.61 57.33 65.90 -29.32 56.76 65.30 2 0 30.29 -999 ? O3 SO4 H2005 >GLN~B 24 -21.22 56.44 64.43 -19.16 55.82 64.28 -20.19 56.13 64.36 2 0 30.11 -999 ? O3 SO4 H2005 >CSS~B 25 -22.19 62.12 63.06 -20.68 61.74 60.79 -21.44 61.93 61.93 2 0 23.12 -999 ? O3 SO4 H2005 >ASN~B 26 -25.55 65.06 63.03 -26.94 66.53 63.74 -26.24 65.79 63.38 2 0 21.00 -999 ? O3 SO4 H2005 >PRO~B 27 -27.83 61.51 66.74 -28.18 62.18 64.62 -28.01 61.85 65.68 3 0 25.97 -999 ? O3 SO4 H2005 >GLY~B 28 -30.68 64.97 63.35 -30.09 64.65 62.92 -30.39 64.81 63.13 1 0 22.89 -999 ? O3 SO4 H2005 >PHE~B 29 -27.31 64.49 58.12 -26.70 64.67 55.39 -27.00 64.58 56.75 3 0 18.92 -999 ? O2 SO4 H2005 >VAL~B 30 -31.72 63.78 57.37 -33.72 64.56 57.02 -32.72 64.17 57.20 3 0 21.10 -999 ? O2 SO4 H2005 >PHE~B 31 -28.90 58.79 55.18 -27.10 57.28 53.64 -28.00 58.04 54.41 3 0 24.33 -999 ? O2 SO4 H2005 >PRO~B 32 -28.90 62.48 51.41 -30.61 61.26 52.23 -29.76 61.87 51.82 3 0 20.50 -999 ? O2 SO4 H2005 >GLU~B 33 -32.00 55.13 52.05 -32.81 53.86 53.56 -32.40 54.50 52.80 2 0 29.22 -999 ? O2 SO4 H2005 >ALA~B 34 -33.22 57.22 47.83 -34.60 57.75 47.41 -33.91 57.49 47.62 2 0 25.76 -999 ? O2 SO4 H2005 >GLN~B 35 -31.54 61.81 46.00 -32.76 62.42 47.63 -32.15 62.11 46.82 2 0 20.74 -999 ? O2 SO4 H2005 >THR~B 36 -27.65 57.69 47.76 -26.70 57.94 49.73 -27.17 57.81 48.74 2 0 23.52 -999 ? O2 SO4 H2005 >ILE~B 37 -30.32 53.63 47.10 -31.23 52.67 47.65 -30.78 53.15 47.38 3 0 28.91 -999 ? O2 SO4 H2005 >GLU~B 38 -30.80 56.74 41.31 -32.29 58.02 40.65 -31.54 57.38 40.98 2 0 25.80 -999 ? O2 SO4 H2005 >ALA~B 39 -26.30 57.31 42.78 -25.76 58.47 43.61 -26.03 57.89 43.19 2 0 23.34 -999 ? O2 SO4 H2005 >TRP~B 40 -22.24 56.14 45.30 -22.18 56.41 49.24 -22.21 56.28 47.27 3 0 25.09 -999 ? O2 SO4 H2005 >ASP~B 41 -27.59 51.80 41.79 -28.25 50.41 43.22 -27.92 51.10 42.50 2 0 31.55 -999 ? O2 SO4 H2005 >ILE~B 42 -24.80 55.59 38.58 -24.95 56.95 38.15 -24.87 56.27 38.36 3 0 23.79 -999 ? O ACY B2017 >PRO~B 43 -20.97 53.31 39.43 -22.52 52.44 38.09 -21.74 52.88 38.76 3 0 23.99 -999 ? O ACY B2017 >LEU~B 44 -24.42 48.09 39.17 -24.72 45.92 39.39 -24.57 47.00 39.28 3 0 29.60 -999 ? O ACY B2017 >ARG~B 45 -30.31 50.85 36.27 -32.08 52.90 34.79 -31.20 51.87 35.53 2 0 26.73 -999 ? OXT ACY F2014 >LEU~B 46 -23.35 52.37 33.30 -23.58 54.52 32.97 -23.46 53.45 33.13 3 0 21.65 -999 ? OXT ACY F2014 >HIS~B 47 -20.45 49.09 32.72 -19.55 50.46 31.41 -20.00 49.77 32.07 3 0 22.12 -999 ? O ACY B2017 >PRO~B 48 -26.66 46.22 32.72 -24.76 45.65 33.79 -25.71 45.94 33.26 3 0 28.08 -999 ? OXT ACY F2014 >GLU~B 49 -22.25 43.73 30.33 -21.61 45.64 30.94 -21.93 44.68 30.63 2 0 24.81 -999 ? O2 SO4 D2002 >PHE~B 50 -19.62 45.59 36.31 -18.20 47.86 35.43 -18.91 46.73 35.87 3 0 25.60 -999 ? O ACY B2017 >ILE~B 51 -23.59 40.71 38.29 -22.98 40.44 39.59 -23.29 40.57 38.94 3 0 31.78 -999 ? O2 SO4 D2002 >PRO~B 52 -20.71 37.88 34.24 -22.83 38.39 34.75 -21.77 38.13 34.49 3 0 28.64 -999 ? O2 SO4 D2002 >GLY~B 53 -26.68 36.63 34.22 -26.30 36.98 34.83 -26.49 36.81 34.53 1 0 32.81 -999 ? O2 SO4 D2002 >GLY~B 54 -27.18 37.51 37.92 -26.58 37.07 37.67 -26.88 37.29 37.79 1 0 34.87 -999 ? O2 SO4 D2002 >ASP~B 55 -23.88 34.09 38.09 -22.93 32.49 39.06 -23.40 33.29 38.57 2 0 33.30 -999 ? O3 SO4 D2009 >ILE~B 56 -22.61 37.34 43.11 -23.54 37.43 44.22 -23.08 37.38 43.66 3 0 34.47 -999 ? O3 SO4 D2009 >SER~B 57 -19.62 34.09 41.54 -20.77 32.16 40.79 -20.19 33.12 41.17 2 0 32.11 -999 ? O3 SO4 D2009 >LYS~B 58 -18.98 35.25 37.98 -20.07 30.32 36.45 -19.52 32.79 37.22 2 0 30.53 -999 ? O3 SO4 D2009 >ALA~B 59 -18.62 38.91 39.15 -18.73 39.38 40.60 -18.67 39.15 39.88 2 0 29.09 -999 ? O3 SO4 D2009 >ASP~B 60 -16.53 42.40 36.51 -14.89 43.34 35.58 -15.71 42.87 36.05 2 0 23.14 -999 ? O2 SO4 D2002 >GLN~B 61 -11.06 39.09 38.46 -9.14 38.54 37.57 -10.10 38.82 38.01 2 0 19.29 -999 ? O3 SO4 D2009 >GLN~B 62 -10.45 45.40 36.86 -10.23 46.25 34.91 -10.34 45.83 35.88 2 0 19.52 -999 ? O2 SO4 D2002 >TYR~B 63 -18.19 45.47 39.97 -20.67 46.11 41.18 -19.43 45.79 40.57 3 0 28.89 -999 ? O ACY B2017 >SER~B 64 -15.16 43.30 42.79 -16.05 41.16 42.06 -15.60 42.23 42.43 2 0 27.42 -999 ? O3 SO4 D2009 >THR~B 65 -11.79 44.99 43.59 -9.72 44.70 42.97 -10.76 44.84 43.28 2 0 23.24 -999 ? O3 SO4 D2009 >LEU~B 66 -14.35 49.01 42.52 -13.26 50.20 40.94 -13.81 49.60 41.73 3 0 24.87 -999 ? O3 SO4 C2001 >LEU~B 67 -17.20 46.04 45.80 -19.02 46.34 44.57 -18.11 46.19 45.18 3 0 30.28 -999 ? O3 SO4 C2001 >ALA~B 68 -13.40 45.62 48.35 -12.41 44.51 47.94 -12.91 45.07 48.15 2 0 28.53 -999 ? O3 SO4 D2009 >GLN~B 69 -9.94 48.48 46.46 -8.17 49.12 45.45 -9.05 48.80 45.96 2 0 23.39 -999 ? O3 SO4 C2001 >GLU~B 70 -16.89 51.91 48.77 -15.95 53.85 48.48 -16.42 52.88 48.62 2 0 23.53 -999 ? O4 SO4 C2001 >ILE~B 71 -15.36 46.62 52.12 -16.02 45.37 52.35 -15.69 46.00 52.24 3 0 30.88 -999 ? O3 SO4 C2001 >ALA~B 72 -11.64 48.73 53.37 -10.40 48.40 52.51 -11.02 48.57 52.94 2 0 26.85 -999 ? O3 SO4 C2001 >ASN~B 73 -12.65 53.33 52.19 -12.51 55.45 52.56 -12.58 54.39 52.37 2 0 21.83 -999 ? O4 SO4 C2001 >GLY~B 74 -15.40 52.11 55.58 -14.61 51.85 55.70 -15.01 51.98 55.64 1 0 27.08 -999 ? O4 SO4 C2001 >VAL~B 75 -13.18 50.24 58.05 -12.41 48.17 58.23 -12.80 49.21 58.14 3 0 29.49 -999 ? O4 SO4 C2001 >THR~B 76 -10.72 53.14 58.19 -9.64 53.28 56.35 -10.18 53.21 57.27 2 0 24.33 -999 ? O4 SO4 C2001 >ILE~B 77 -14.71 55.98 57.67 -15.50 56.62 56.83 -15.10 56.30 57.25 3 0 24.85 -999 ? O4 SO4 C2001 >GLY~B 78 -14.72 53.62 61.54 -13.98 54.02 61.39 -14.35 53.82 61.47 1 0 29.00 -999 ? O4 SO4 C2001 >PHE~B 79 -9.81 51.84 63.01 -9.52 49.14 63.81 -9.67 50.49 63.41 3 0 30.71 -999 ? O4 SO4 C2001 >ARG~B 80 -8.86 58.55 59.27 -10.45 60.71 57.76 -9.66 59.63 58.51 2 0 20.35 -999 ? O4 SO4 C2001 >MET?B 81 -14.39 58.32 63.91 -17.42 59.17 62.62 -15.91 58.74 63.26 2 0 26.72 -999 ? O3 SO4 H2005 >VAL~B 82 -12.69 58.08 67.29 -11.60 56.11 67.63 -12.14 57.10 67.46 3 0 27.16 -999 ? O3 SO4 H2008 >ASN~B 83 -8.35 59.91 66.71 -7.77 59.35 64.72 -8.06 59.63 65.71 2 0 25.78 -999 ? O4 SO4 C2001 >GLU~B 84 -8.85 62.70 62.46 -8.04 61.87 60.72 -8.45 62.28 61.59 2 0 21.24 -999 ? O4 SO4 C2001 >LYS~B 85 -14.73 62.75 64.23 -20.17 62.42 66.92 -17.45 62.59 65.57 2 0 26.01 -999 ? O3 SO4 H2005 >GLU~B 86 -15.48 68.91 63.80 -15.34 70.40 65.26 -15.41 69.66 64.53 2 0 20.60 -999 ? O3 SO4 H2005 >ARG~B 87 -10.30 65.50 57.91 -8.65 66.53 55.54 -9.47 66.02 56.73 2 0 15.05 -999 ? O4 SO4 C2001 >VAL~B 88 -14.71 62.87 59.23 -14.41 60.76 59.86 -14.56 61.81 59.54 3 0 22.96 -999 ? O4 SO4 C2001 >CSS~B 89 -18.27 64.16 59.77 -19.13 62.52 61.88 -18.70 63.34 60.83 2 0 23.18 -999 ? O3 SO4 H2005 >ASN~B 90 -18.23 68.92 59.63 -19.57 68.74 61.24 -18.90 68.83 60.44 2 0 17.71 -999 ? O3 SO4 H2005 >VAL~B 91 -15.71 67.87 55.83 -13.73 68.82 56.08 -14.72 68.34 55.96 3 0 16.73 -999 ? O1 SO4 H2005 >GLU~B 92 -13.36 63.84 55.45 -12.04 62.36 56.27 -12.70 63.10 55.86 2 0 19.09 -999 ? O4 SO4 C2001 >ILE~B 93 -19.18 61.44 56.12 -19.35 59.91 56.35 -19.26 60.68 56.23 3 0 22.38 -999 ? O1 SO4 H2005 >LEU~B 94 -22.55 65.56 56.71 -23.50 64.64 58.50 -23.02 65.10 57.61 3 0 18.59 -999 ? O3 SO4 H2005 >PRO~B 95 -19.42 67.92 54.09 -21.15 66.78 53.25 -20.28 67.35 53.67 3 0 15.17 -999 ? O1 SO4 H2005 >LEU~B 96 -19.69 62.92 50.59 -19.46 61.12 49.39 -19.58 62.02 49.99 3 0 19.65 -999 ? O1 SO4 H2005 >LEU~B 97 -24.54 62.30 52.40 -24.17 60.32 53.16 -24.35 61.31 52.78 3 0 20.46 -999 ? O2 SO4 H2005 >THR~B 98 -25.68 66.33 50.79 -25.84 68.04 52.12 -25.76 67.18 51.45 2 0 13.87 -999 ? O2 SO4 H2005 >SER~B 99 -23.94 67.34 47.54 -21.67 66.53 47.39 -22.81 66.93 47.46 2 0 14.98 -999 ? O2 SO4 H2005 >MET?B 100 -24.50 64.01 45.85 -22.68 60.19 45.63 -23.59 62.10 45.74 2 0 21.31 -999 ? O2 SO4 H2005 >ALA~B 101 -28.23 64.19 46.54 -28.87 64.14 47.92 -28.55 64.16 47.23 2 0 17.78 -999 ? O2 SO4 H2005 >GLN~B 102 -28.23 69.13 47.43 -27.53 70.86 48.50 -27.88 69.99 47.97 2 0 10.96 -999 ? O2 SO4 H2005 >ASN~B 103 -24.97 66.77 42.04 -23.86 68.51 42.61 -24.42 67.64 42.33 2 0 13.98 -999 ? O2 SO4 H2005 >LEU~B 104 -28.48 62.58 42.17 -29.62 60.94 41.18 -29.05 61.76 41.68 3 0 21.18 -999 ? O2 SO4 H2005 >ASP~B 105 -32.15 66.37 42.87 -32.98 64.85 44.13 -32.57 65.61 43.50 2 0 19.11 -999 ? O2 SO4 H2005 >ARG~B 106 -28.13 71.64 40.12 -25.26 72.71 40.35 -26.69 72.18 40.24 2 0 11.75 -999 ? O2 SO4 H2005 >ILE~B 107 -28.34 64.84 36.92 -27.17 64.17 36.73 -27.76 64.50 36.82 3 0 20.65 -999 ? O2 SO4 H2005 >LYS~B 108 -32.87 64.27 36.87 -34.55 60.05 41.07 -33.71 62.16 38.97 2 0 24.72 -999 ? O2 SO4 H2005 >ALA~B 109 -34.63 67.63 36.63 -34.54 68.75 37.66 -34.58 68.19 37.14 2 0 19.45 -999 ? O2 SO4 H2005 >ARG~B 110 -29.53 70.77 33.26 -26.46 70.81 32.97 -28.00 70.79 33.11 2 0 16.87 -999 ? OXT ACY F2014 >PHE~B 111 -30.18 65.44 31.28 -28.03 67.19 30.95 -29.11 66.31 31.12 3 0 17.07 -999 ? OXT ACY F2014 >GLY~B 112 -35.49 63.09 33.16 -34.68 62.89 33.22 -35.08 62.99 33.19 1 0 23.68 -999 ? OXT ACY F2014 >SER~B 113 -35.40 59.35 33.86 -37.30 58.38 32.65 -36.35 58.86 33.25 2 0 26.25 -999 ? OXT ACY F2014 >GLY~B 114 -33.13 58.67 30.85 -32.95 59.24 31.38 -33.04 58.96 31.12 1 0 22.11 -999 ? OXT ACY F2014 >TYR~B 115 -30.13 60.45 34.94 -29.94 58.71 37.14 -30.03 59.58 36.04 3 0 23.12 -999 ? OXT ACY F2014 >LEU~B 116 -28.38 56.12 32.55 -27.97 54.95 34.37 -28.17 55.54 33.46 3 0 22.32 -999 ? OXT ACY F2014 >ASP~B 117 -28.43 58.45 27.41 -29.29 56.62 26.77 -28.86 57.54 27.09 2 0 18.61 -999 ? OXT ACY F2014 >ARG~B 118 -26.54 64.16 28.45 -27.73 66.26 26.54 -27.14 65.21 27.49 2 0 13.05 -999 ? OXT ACY F2014 >PHE~B 119 -23.75 59.27 33.60 -25.01 60.80 35.58 -24.38 60.03 34.59 3 0 19.18 -999 ? OXT ACY F2014 >LYS~B 120 -22.25 56.90 28.10 -27.63 53.60 28.39 -24.94 55.25 28.24 2 0 20.48 -999 ? OXT ACY F2014 >GLY~B 121 -19.64 57.35 25.38 -19.31 57.22 26.05 -19.47 57.28 25.71 1 0 13.17 -999 ? OXT ACY F2014 >SER~B 122 -16.29 57.58 27.13 -16.17 57.32 29.55 -16.23 57.45 28.34 2 0 13.35 -999 ? O ACY B2017 >PRO~B 123 -12.21 56.39 26.77 -14.18 55.33 26.80 -13.19 55.86 26.78 3 0 12.52 -999 ? O ACY B2017 >ASN~B 124 -13.94 55.49 31.51 -12.09 56.57 31.36 -13.01 56.03 31.44 2 0 13.21 -999 ? O ACY B2017 >VAL~B 125 -15.67 51.07 31.79 -15.57 49.02 31.00 -15.62 50.04 31.40 3 0 19.84 -999 ? O ACY B2017 >TYR~B 126 -13.93 49.53 35.78 -13.89 46.91 34.88 -13.91 48.22 35.33 3 0 21.83 -999 ? O2 SO4 D2002 >PRO~B 127 -16.99 53.11 39.25 -16.09 54.06 37.37 -16.54 53.59 38.31 3 0 20.93 -999 ? O ACY B2017 >THR~B 128 -12.71 55.20 38.94 -12.60 53.69 40.41 -12.66 54.45 39.68 2 0 20.77 -999 ? O3 SO4 C2001 >ASP~B 129 -11.60 54.47 34.20 -11.53 52.37 34.15 -11.56 53.42 34.17 2 0 18.06 -999 ? O ACY B2017 >VAL^B 130 -8.45 57.64 34.64 -7.37 58.81 36.13 -7.91 58.23 35.38 3 0 14.30 -999 ? O ACY B2017 >GLY^B 131 -7.51 58.10 30.97 -7.73 58.82 31.31 -7.62 58.46 31.14 1 0 11.48 -999 ? O ACY B2017 >PHE^B 132 -4.57 60.04 27.77 -2.05 59.35 28.85 -3.31 59.69 28.31 3 0 10.39 -999 ? O ACY B2017 >SER~B 133 -9.08 63.49 26.73 -9.65 65.86 26.90 -9.37 64.67 26.82 2 0 -2.92 -999 ? O ACY B2017s >THR~B 134 -9.67 63.11 22.96 -11.21 61.78 22.05 -10.44 62.45 22.51 2 0 -6.56 -999 ? O ACY B2017s >ASP~B 135 -8.07 65.61 18.95 -7.67 63.83 17.85 -7.87 64.72 18.40 2 0 6.78 -999 ? OXT ACY B2017 >ALA~B 136 -12.16 66.03 17.59 -12.44 67.30 16.83 -12.30 66.66 17.21 2 0 3.99 -999 ? O ACY F2014 >SER~B 137 -11.00 62.99 15.55 -10.02 64.46 13.92 -10.51 63.73 14.73 2 0 7.82 -999 ? O ACY F2014 >GLY~B 138 -11.08 60.31 18.25 -10.42 60.76 18.15 -10.75 60.54 18.20 1 0 9.26 -999 ? O ACY F2014 >GLY~B 139 -7.34 60.50 18.83 -7.78 60.99 19.29 -7.56 60.75 19.06 1 0 8.99 -999 ? OXT ACY B2017 >ILE~B 140 -4.42 60.49 22.62 -4.32 59.82 23.87 -4.37 60.16 23.25 3 0 8.79 -999 ? O ACY B2017 >SER~B 141 -2.81 64.57 21.00 -4.19 66.54 20.75 -3.50 65.55 20.88 2 0 5.01 -999 ? OXT ACY B2017 >GLN~B 142 2.02 67.38 23.13 3.73 68.20 22.11 2.87 67.79 22.62 2 0 12.10 -999 ? OXT ACY B2017 >GLU~B 143 -3.73 69.93 21.06 -3.91 69.12 19.03 -3.82 69.53 20.05 2 0 5.74 -999 ? OXT ACY B2017 >SER~B 144 -5.29 66.11 25.57 -5.78 64.21 24.04 -5.53 65.16 24.80 2 0 4.66 -999 ? O ACY B2017 >GLY~B 145 -5.53 66.02 29.35 -6.01 65.47 28.95 -5.77 65.74 29.15 1 0 6.16 -999 ? O ACY B2017 >LEU^B 146 -7.20 64.03 33.42 -5.39 63.66 34.60 -6.29 63.84 34.01 3 0 10.52 -999 ? O ACY B2017 >LEU^B 147 -11.05 61.77 29.88 -13.01 61.57 28.93 -12.03 61.67 29.40 3 0 8.13 -999 ? O ACY B2017 >VAL^B 148 -11.94 60.46 34.46 -11.00 61.82 36.03 -11.47 61.14 35.25 3 0 12.67 -999 ? O ACY B2017 >SER~B 149 -14.92 58.26 35.39 -16.91 58.49 36.84 -15.91 58.38 36.12 2 0 17.13 -999 ? O ACY B2017 >TYR~B 150 -19.10 56.22 33.97 -18.83 53.62 35.01 -18.96 54.92 34.49 3 0 18.82 -999 ? O ACY B2017 >GLY~B 151 -17.05 61.40 31.01 -16.82 61.46 31.75 -16.93 61.43 31.38 1 0 11.92 -999 ? O ACY B2017 >VAL^B 152 -15.61 63.87 33.56 -15.85 64.11 35.77 -15.73 63.99 34.67 3 0 12.61 -999 ? O ACY B2017 >ASN^B 153 -13.85 66.16 29.78 -12.30 66.45 28.37 -13.08 66.30 29.08 2 0 5.12 -999 ? O ACY B2017 >LEU~B 154 -9.99 66.97 34.40 -10.46 66.28 36.44 -10.23 66.63 35.42 3 0 10.98 -999 ? O ACY B2017 >ARG~B 155 -6.59 69.66 28.46 -6.51 72.32 26.89 -6.55 70.99 27.68 2 0 4.13 -999 ? CH3 ACY B2017 >THR~B 156 -11.86 70.93 28.99 -12.89 69.60 27.64 -12.37 70.27 28.31 2 0 5.08 -999 ? CH3 ACY B2017 >LEU~B 157 -13.45 70.97 33.60 -14.80 71.02 35.28 -14.13 71.00 34.44 3 0 11.26 -999 ? CH3 ACY B2017 >THR~B 158 -13.44 75.53 32.79 -15.06 76.56 31.77 -14.25 76.05 32.28 2 0 11.64 -999 ? CH3 ACY B2017 >PRO~B 159 -10.33 77.69 34.96 -12.38 76.83 35.42 -11.35 77.26 35.19 3 0 11.91 -999 ? O2 SO4 C2001 >GLY~B 160 -15.74 78.79 36.20 -15.55 77.97 36.20 -15.64 78.38 36.20 1 0 13.84 -999 ? O1 SO4 H2005 >THR~B 161 -17.71 75.56 36.09 -18.04 74.40 34.21 -17.88 74.98 35.15 2 0 14.09 -999 ? CH3 ACY B2017 >TRP~B 162 -12.02 73.98 40.15 -12.57 70.20 41.14 -12.30 72.09 40.64 3 0 10.09 -999 ? O4 SO4 C2001 >GLN~B 163 -15.39 78.73 42.33 -13.49 78.57 43.34 -14.44 78.65 42.83 2 0 10.11 -999 ? O1 SO4 H2005 >ALA~B 164 -19.59 76.22 40.39 -20.27 76.58 39.09 -19.93 76.40 39.74 2 0 10.60 -999 ? O1 SO4 H2005 >MET?B 165 -19.46 72.46 41.13 -17.27 70.46 38.13 -18.36 71.46 39.63 2 0 15.69 -999 ? O4 SO4 C2001 >THR~B 166 -20.83 71.33 44.51 -22.80 71.80 45.32 -21.82 71.56 44.92 2 0 10.03 -999 ? O2 SO4 H2005 >LEU~B 167 -17.21 68.89 44.67 -16.53 67.25 43.37 -16.87 68.07 44.02 3 0 14.92 -999 ? O1 SO4 H2005 >PRO~B 168 -17.84 65.72 48.87 -17.04 67.77 48.51 -17.44 66.75 48.69 3 0 15.36 -999 ? O1 SO4 H2005 >GLU~B 169 -14.71 71.04 51.85 -16.39 70.09 52.90 -15.55 70.57 52.37 2 0 13.39 -999 ? O1 SO4 H2005 >ASP~B 170 -11.22 65.27 50.75 -10.84 65.72 52.79 -11.03 65.50 51.77 2 0 14.40 -999 ? O4 SO4 C2001 >ILE~B 171 -13.91 65.09 45.93 -14.76 63.93 45.47 -14.33 64.51 45.70 3 0 14.44 -999 ? O4 SO4 C2001 >LYS~B 172 -11.78 69.11 45.10 -14.99 73.35 43.33 -13.39 71.23 44.22 2 0 11.72 -999 ? O1 SO4 H2005 >ALA~B 173 -8.20 69.00 46.40 -7.80 68.92 47.90 -8.00 68.96 47.15 2 0 7.93 -999 ? O4 SO4 C2001 >LEU~B 174 -8.31 64.28 45.11 -7.65 62.25 44.56 -7.98 63.27 44.83 3 0 10.79 -999 ? O4 SO4 C2001 >VAL~B 175 -9.10 66.46 41.44 -10.96 65.48 40.72 -10.03 65.97 41.08 3 0 10.10 -999 ? O3 SO4 C2001 >GLY~B 176 -8.50 70.23 41.14 -8.02 69.64 40.98 -8.26 69.93 41.06 1 0 6.67 -999 ? O4 SO4 C2001 >PRO~B 177 -4.32 69.15 42.37 -5.43 69.84 40.48 -4.88 69.49 41.42 3 0 -3.88 -999 ? O3 SO4 C2001s >GLY~B 178 -5.91 68.20 36.81 -6.31 68.84 37.04 -6.11 68.52 36.93 1 0 7.13 -999 ? O3 SO4 C2001 >VAL~B 179 -8.43 70.83 35.68 -10.11 71.92 36.60 -9.27 71.37 36.14 3 0 9.26 -999 ? O2 SO4 C2001 >GLY~B 180 -7.29 72.27 32.31 -6.91 71.67 32.69 -7.10 71.97 32.50 1 0 8.27 -999 ? CH3 ACY B2017 >LEU~B 181 -3.61 69.65 33.85 -1.70 69.74 34.91 -2.66 69.69 34.38 3 0 6.26 -999 ? O ACY C2015 >ARG~B 182 -1.81 72.00 26.64 0.15 71.86 24.29 -0.83 71.93 25.46 2 0 9.23 -999 ? CH3 ACY B2017 >LEU~B 183 -1.03 64.68 28.24 -0.61 63.97 26.22 -0.82 64.33 27.23 3 0 9.24 -999 ? O ACY B2017 >ASP~B 184 3.34 68.00 27.20 2.34 69.71 26.48 2.84 68.85 26.84 2 0 9.41 -999 ? O ACY C2015 >ALA~B 185 2.61 69.79 31.67 1.38 70.18 32.41 2.00 69.98 32.04 2 0 4.95 -999 ? O ACY C2015 >PRO~B 186 6.09 71.57 33.74 5.05 69.59 33.66 5.57 70.58 33.70 3 0 -4.44 -999 ? OXT ACY C2015s >ASN~B 187 2.64 68.82 37.88 4.12 70.07 38.87 3.38 69.44 38.37 2 0 5.63 -999 ? OXT ACY C2015 >PHE~B 188 -0.51 65.18 32.54 -2.71 63.76 31.60 -1.61 64.47 32.07 3 0 10.85 -999 ? O ACY C2015 >SER~B 189 2.35 62.54 35.34 4.10 60.85 35.11 3.23 61.70 35.23 2 0 13.23 -999 ? OXT ACY C2015 >ASP~B 190 2.86 64.25 39.92 4.92 63.78 40.10 3.89 64.02 40.01 2 0 9.77 -999 ? O3 SO4 C2001 >VAL~B 191 -1.45 64.51 38.95 -2.22 66.50 38.46 -1.84 65.51 38.71 3 0 6.28 -999 ? O3 SO4 C2001 >PHE~B 192 -2.59 60.14 34.54 -3.69 57.93 33.20 -3.14 59.03 33.87 3 0 13.92 -999 ? O ACY B2017 >ASN~B 193 0.07 58.65 38.95 0.31 57.53 37.15 0.19 58.09 38.05 2 0 14.37 -999 ? O3 SO4 C2001 >THR~B 194 -2.43 60.92 42.24 -1.67 62.57 43.47 -2.05 61.75 42.85 2 0 8.81 -999 ? O3 SO4 C2001 >ILE~B 195 -6.67 61.89 39.77 -7.53 62.91 39.18 -7.10 62.40 39.47 3 0 10.64 -999 ? O3 SO4 C2001 >LYS~B 196 -5.72 57.46 39.76 -6.11 53.13 36.58 -5.91 55.29 38.17 2 0 18.96 -999 ? O ACY B2017 >SER~B 197 -4.62 56.23 43.27 -2.27 55.94 42.85 -3.45 56.09 43.06 2 0 15.29 -999 ? O3 SO4 C2001 >GLY~B 198 -6.92 58.64 45.15 -7.24 58.19 44.59 -7.08 58.42 44.87 1 0 14.17 -999 ? O3 SO4 C2001 >LEU~B 199 -10.72 58.02 42.07 -11.65 59.87 41.28 -11.18 58.95 41.67 3 0 15.66 -999 ? O3 SO4 C2001 >ARG~B 200 -11.96 55.20 48.80 -13.69 57.47 49.93 -12.82 56.34 49.36 2 0 19.85 -999 ? O4 SO4 C2001 >TYR~B 201 -17.94 52.10 43.55 -20.41 51.37 42.48 -19.17 51.74 43.01 3 0 26.29 -999 ? O ACY B2017 >THR~B 202 -18.10 56.25 45.83 -18.12 55.48 47.88 -18.11 55.87 46.85 2 0 23.51 -999 ? O4 SO4 C2001 >THR~B 203 -16.13 59.50 45.41 -14.41 59.30 46.71 -15.27 59.40 46.06 2 0 18.06 -999 ? O4 SO4 C2001 >ALA~B 204 -15.77 59.01 41.62 -15.17 57.84 40.86 -15.47 58.43 41.24 2 0 19.18 -999 ? O3 SO4 C2001 >VAL~B 205 -19.60 58.86 41.44 -21.16 57.31 41.74 -20.38 58.08 41.59 3 0 22.51 -999 ? O ACY B2017 >THR~B 206 -19.72 62.00 43.65 -19.50 62.36 45.81 -19.61 62.18 44.73 2 0 19.42 -999 ? O1 SO4 H2005 >LEU~B 207 -15.92 63.33 40.86 -14.31 64.35 39.74 -15.12 63.84 40.30 3 0 15.50 -999 ? O4 SO4 C2001 >LEU~B 208 -19.72 60.98 37.94 -20.57 59.92 36.21 -20.14 60.45 37.07 3 0 18.14 -999 ? O ACY B2017 >LEU~B 209 -23.48 63.30 40.72 -24.70 61.49 40.76 -24.09 62.40 40.74 3 0 20.34 -999 ? O2 SO4 H2005 >ALA~B 210 -21.17 67.21 40.42 -19.98 67.48 41.36 -20.57 67.34 40.89 2 0 15.76 -999 ? O1 SO4 H2005 >TYR~B 211 -18.25 66.94 34.90 -17.36 67.38 32.29 -17.81 67.16 33.60 3 0 12.59 -999 ? O ACY B2017 >PHE~B 212 -22.49 64.42 33.60 -20.87 63.35 31.54 -21.68 63.89 32.57 3 0 15.07 -999 ? OXT ACY F2014 >ALA~B 213 -25.06 68.77 37.25 -25.14 68.75 38.76 -25.10 68.76 38.00 2 0 15.78 -999 ? O2 SO4 H2005 >ALA~B 214 -22.90 71.80 36.50 -21.66 72.07 37.34 -22.28 71.93 36.92 2 0 14.50 -999 ? O1 SO4 H2005 >ILE~B 215 -20.94 70.58 32.10 -20.51 69.55 31.77 -20.72 70.06 31.93 3 0 13.52 -999 ? OXT ACY F2014 >ILE~C 4 -12.96 97.71 22.44 -12.86 96.42 22.15 -12.91 97.07 22.29 3 0 27.61 -999 ? CH3 ACY B2017 >ASN~C 5 -9.74 102.16 22.73 -10.15 102.51 24.79 -9.95 102.33 23.76 2 0 31.45 -999 ? O ACY C2015 >ILE~C 6 -4.97 99.43 22.85 -3.48 99.56 22.88 -4.22 99.49 22.86 3 0 27.81 -999 ? O ACY C2015 >TYR~C 7 -5.39 103.50 25.81 -3.49 104.43 23.98 -4.44 103.97 24.90 3 0 31.22 -999 ? O ACY C2015 >GLN~C 8 -11.05 102.50 28.77 -12.95 103.45 28.58 -12.00 102.98 28.67 2 0 29.81 -999 ? O4 SO4 H2005 >ASN~C 9 -10.60 96.83 25.54 -12.47 97.72 25.99 -11.54 97.28 25.76 2 0 27.96 -999 ? O ACY C2015 >PRO~C 10 -5.80 96.29 28.91 -6.55 96.22 26.79 -6.18 96.26 27.85 3 0 23.63 -999 ? O ACY C2015 >GLY~C 11 -6.66 92.24 26.80 -6.97 92.77 26.25 -6.82 92.50 26.52 1 0 20.58 -999 ? O ACY C2015 >GLN~C 12 -11.65 92.19 25.11 -13.72 92.75 24.96 -12.68 92.47 25.03 2 0 23.42 -999 ? CH3 ACY B2017 >SER~C 13 -7.15 94.49 21.74 -7.82 96.77 22.26 -7.48 95.63 22.00 2 0 26.66 -999 ? O ACY C2015 >LEU~C 14 -3.11 92.39 23.40 -1.60 93.81 24.10 -2.36 93.10 23.75 3 0 21.48 -999 ? O ACY C2015 >ALA~C 15 -5.92 89.14 21.95 -7.13 88.76 22.81 -6.53 88.95 22.38 2 0 19.07 -999 ? CH3 ACY B2017 >ASN~C 16 -8.07 91.50 18.24 -10.09 91.41 18.90 -9.08 91.45 18.57 2 0 22.33 -999 ? CH3 ACY B2017 >ILE~C 17 -2.81 92.02 17.76 -2.15 93.20 17.84 -2.48 92.61 17.80 3 0 22.92 -999 ? O3 SO4 F2013 >TYR~C 18 -0.71 88.00 20.37 1.83 89.07 20.88 0.56 88.54 20.63 3 0 19.47 -999 ? O ACY C2015 >LYS~C 19 -5.40 85.74 17.11 -10.87 86.66 17.20 -8.14 86.20 17.16 2 0 17.56 -999 ? CH3 ACY F2014 >GLY~C 20 -4.20 86.92 13.70 -3.74 86.54 14.29 -3.97 86.73 14.00 1 0 16.96 -999 ? O4 SO4 F2013 >PHE~C 21 0.66 87.70 15.51 1.50 90.38 15.35 1.08 89.04 15.43 3 0 17.87 -999 ? O3 SO4 F2013 >ALA~C 22 -1.95 82.38 15.52 -2.81 82.14 16.74 -2.38 82.26 16.13 2 0 15.02 -999 ? O3 SO4 F2013 >ARG~C 23 -7.15 83.75 10.44 -9.37 84.22 12.55 -8.26 83.99 11.49 2 0 16.61 -999 ? CH3 ACY F2014 >GLN~C 24 0.44 84.56 9.22 1.14 86.57 9.40 0.79 85.56 9.31 2 0 13.02 -999 ? O4 SO4 F2013 >CSS~C 25 1.06 80.36 12.19 2.54 81.71 14.06 1.80 81.04 13.12 2 0 11.01 -999 ? O3 SO4 F2013 >ASN~C 26 -0.95 76.65 13.55 -1.67 74.66 13.39 -1.31 75.65 13.47 2 0 9.27 -999 ? O3 SO4 F2013 >PRO~C 27 -4.39 76.83 9.47 -4.50 77.74 11.50 -4.45 77.28 10.49 3 0 9.96 -999 ? O4 SO4 F2013 >GLY~C 28 -5.83 74.46 13.30 -5.53 75.13 13.61 -5.68 74.79 13.46 1 0 11.32 -999 ? OXT ACY B2017 >PHE~C 29 -2.78 77.23 18.04 -2.07 78.14 20.59 -2.42 77.69 19.31 3 0 11.36 -999 ? OXT ACY B2017 >VAL~C 30 -7.35 76.60 18.87 -8.97 75.30 19.60 -8.16 75.95 19.23 3 0 8.12 -999 ? OXT ACY B2017 >PHE~C 31 -6.44 82.64 19.87 -5.27 84.92 20.98 -5.85 83.78 20.43 3 0 14.84 -999 ? CH3 ACY B2017 >PRO~C 32 -5.07 80.26 24.09 -7.14 80.51 23.26 -6.10 80.38 23.67 3 0 10.93 -999 ? CH3 ACY B2017 >GLU~C 33 -11.19 85.39 22.86 -11.51 86.57 21.13 -11.35 85.98 22.00 2 0 17.28 -999 ? CH3 ACY B2017 >ALA~C 34 -10.88 84.04 27.10 -11.92 83.06 27.66 -11.40 83.55 27.38 2 0 13.92 -999 ? CH3 ACY B2017 >GLN~C 35 -7.56 80.86 29.60 -8.69 79.66 28.24 -8.12 80.26 28.92 2 0 10.49 -999 ? CH3 ACY B2017 >THR~C 36 -5.53 85.67 26.73 -4.64 85.39 24.74 -5.08 85.53 25.74 2 0 15.44 -999 ? O ACY C2015 >ILE~C 37 -9.53 88.51 26.87 -10.70 89.04 26.20 -10.11 88.78 26.54 3 0 19.08 -999 ? CH3 ACY B2017 >GLU~C 38 -9.02 86.95 33.20 -10.00 85.37 34.18 -9.51 86.16 33.69 2 0 15.36 -999 ? O ACY C2015 >ALA~C 39 -4.42 87.67 31.39 -3.56 86.67 30.64 -3.99 87.17 31.01 2 0 13.33 -999 ? O ACY C2015 >TRP~C 40 -1.18 89.76 28.40 -1.08 88.51 24.66 -1.13 89.14 26.53 3 0 16.54 -999 ? O ACY C2015 >ASP~C 41 -7.91 92.26 31.39 -8.98 93.14 29.74 -8.45 92.70 30.56 2 0 21.48 -999 ? O ACY C2015 >ILE~C 42 -3.73 90.59 35.07 -3.34 89.42 35.73 -3.54 90.00 35.40 3 0 15.99 -999 ? O ACY C2015 >PRO~C 43 -1.04 94.08 33.63 -2.83 94.42 34.91 -1.93 94.25 34.27 3 0 19.76 -999 ? O ACY C2015 >LEU~C 44 -6.35 97.40 33.08 -7.47 99.11 32.24 -6.91 98.25 32.66 3 0 24.90 -999 ? O ACY C2015 >ARG~C 45 -10.55 93.56 35.86 -11.71 90.86 34.97 -11.13 92.21 35.42 2 0 18.96 -999 ? O4 SO4 H2005 >LEU~C 46 -3.68 95.12 39.31 -3.30 93.04 40.00 -3.49 94.08 39.65 3 0 20.26 -999 ? CH3 ACY C2015 >HIS~C 47 -2.31 99.18 39.14 -0.98 98.61 40.66 -1.65 98.90 39.90 3 0 24.53 -999 ? O3 SO4 G2012 >PRO~C 48 -9.02 99.73 39.27 -7.52 100.67 37.87 -8.27 100.20 38.57 3 0 24.37 -999 ? O4 SO4 H2005 >GLU~C 49 -5.33 103.82 40.60 -4.21 102.05 40.34 -4.77 102.93 40.47 2 0 25.02 -999 ? O2 SO4 G2012 >PHE~C 50 -2.91 101.93 34.93 -0.67 100.62 36.00 -1.79 101.28 35.47 3 0 26.33 -999 ? O1 SO4 G2012 >ILE~C 51 -8.57 104.41 32.41 -8.15 104.66 31.05 -8.36 104.54 31.73 3 0 30.56 -999 ? O4 SO4 H2005 >PRO~C 52 -6.79 109.02 35.10 -8.57 107.61 35.18 -7.68 108.31 35.14 3 0 29.30 -999 ? O2 SO4 G2012 >GLY~C 53 -12.65 108.66 35.74 -12.22 108.18 35.24 -12.43 108.42 35.49 1 0 30.02 -999 ? O4 SO4 H2005 >GLY~C 54 -12.81 106.52 32.60 -12.47 107.22 32.63 -12.64 106.87 32.61 1 0 29.70 -999 ? O4 SO4 H2005 >ASP~C 55 -11.22 110.75 31.05 -10.64 112.19 29.61 -10.93 111.47 30.33 2 0 35.01 -999 ? O2 SO4 G2012 >ILE~C 56 -8.69 106.91 27.01 -9.39 106.21 25.99 -9.04 106.56 26.50 3 0 34.31 -999 ? O ACY C2015 >SER~C 57 -7.08 111.32 27.36 -8.58 113.23 27.80 -7.83 112.27 27.58 2 0 34.77 -999 ? O1 SO4 G2012 >LYS~C 58 -5.83 111.40 30.99 -8.37 116.24 31.61 -7.10 113.82 31.30 2 0 32.37 -999 ? O2 SO4 G2012 >ALA~C 59 -4.67 107.74 30.93 -4.83 106.76 29.79 -4.75 107.25 30.36 2 0 30.87 -999 ? O1 SO4 G2012 >ASP~C 60 -1.33 105.64 33.71 0.62 105.46 34.53 -0.36 105.55 34.12 2 0 24.01 -999 ? O1 SO4 G2012 >GLN~C 61 2.86 109.33 29.14 3.31 111.41 28.82 3.08 110.37 28.98 2 0 26.30 -999 ? O1 SO4 G2012 >GLN~C 62 4.90 103.03 32.92 6.56 102.45 31.68 5.73 102.74 32.30 2 0 23.74 -999 ? O1 SO4 G2012 >TYR~C 63 -1.68 101.65 31.31 -3.84 100.16 30.37 -2.76 100.90 30.84 3 0 26.69 -999 ? O ACY C2015 >SER~C 64 -0.07 103.91 27.62 -1.53 105.73 28.19 -0.80 104.82 27.90 2 0 30.03 -999 ? O1 SO4 G2012 >THR~C 65 3.56 103.70 26.48 5.26 105.00 26.67 4.41 104.35 26.57 2 0 27.89 -999 ? O1 SO4 G2012 >LEU~C 66 3.23 99.52 28.87 4.70 99.35 30.54 3.96 99.44 29.70 3 0 25.31 -999 ? O ACY C2015 >LEU~C 67 -0.66 99.76 25.57 -1.91 98.73 27.03 -1.29 99.24 26.30 3 0 25.91 -999 ? O ACY C2015 >ALA~C 68 2.24 101.33 22.27 2.66 102.81 22.28 2.45 102.07 22.28 2 0 30.61 -999 ? O ACY C2015 >GLN~C 69 7.02 100.12 24.28 7.94 99.82 26.19 7.48 99.97 25.24 2 0 25.19 -999 ? O ACY C2019 >GLU~C 70 2.64 95.15 24.49 3.90 93.44 24.34 3.27 94.30 24.41 2 0 21.41 -999 ? O ACY C2015 >ILE~C 71 0.82 98.96 18.92 -0.52 98.63 18.45 0.15 98.79 18.69 3 0 28.03 -999 ? O3 SO4 F2013 >ALA~C 72 5.01 98.35 17.58 6.03 99.38 18.11 5.52 98.87 17.85 2 0 27.84 -999 ? O1 SO4 F2013 >ASN~C 73 6.42 94.32 19.91 7.13 92.31 19.99 6.78 93.32 19.95 2 0 22.93 -999 ? O3 SO4 F2013 >GLY~C 74 3.30 93.35 16.82 3.91 93.80 16.52 3.60 93.58 16.67 1 0 22.02 -999 ? O3 SO4 F2013 >VAL~C 75 4.30 95.14 13.56 3.99 97.23 12.75 4.15 96.19 13.16 3 0 22.86 -999 ? O1 SO4 F2013 >THR~C 76 7.82 93.72 13.99 9.63 94.43 15.00 8.73 94.08 14.49 2 0 22.38 -999 ? O1 SO4 F2013 >ILE~C 77 5.39 89.73 15.59 4.92 88.93 16.64 5.15 89.33 16.11 3 0 18.15 -999 ? O3 SO4 F2013 >GLY~C 78 4.33 90.40 11.35 5.11 90.59 11.46 4.72 90.49 11.41 1 0 16.82 -999 ? O1 SO4 F2013 >PHE~C 79 9.44 92.95 8.80 11.60 93.25 7.01 10.52 93.10 7.90 3 0 19.04 -999 ? O1 SO4 F2013 >ARG~C 80 11.78 90.28 12.58 13.67 92.71 12.40 12.73 91.50 12.49 2 0 20.96 -999 ? O1 SO4 F2013 >MET?C 81 6.83 86.08 9.68 4.18 84.69 11.55 5.51 85.38 10.62 2 0 11.89 -999 ? O3 SO4 F2013 >VAL~C 82 8.42 85.91 6.24 8.25 87.10 4.40 8.34 86.51 5.32 3 0 11.85 -999 ? O1 SO4 F2013 >ASN~C 83 13.17 85.82 6.84 13.21 86.72 4.92 13.19 86.27 5.88 2 0 14.01 -999 ? O1 SO4 F2013 >GLU~C 84 13.39 85.16 11.41 13.86 86.66 12.78 13.62 85.91 12.10 2 0 16.46 -999 ? O1 SO4 F2013 >LYS~C 85 8.19 81.82 10.61 2.74 81.14 7.61 5.47 81.48 9.11 2 0 7.17 -999 ? O4 SO4 F2013 >GLU~C 86 10.55 76.34 11.81 9.05 75.44 12.99 9.80 75.89 12.40 2 0 8.01 -999 ? O3 SO4 F2013 >ARG~C 87 13.89 82.63 16.79 13.99 82.92 19.86 13.94 82.78 18.32 2 0 17.44 -999 ? O ACY C2019 >VAL~C 88 8.15 83.32 15.51 7.64 85.19 14.50 7.89 84.25 15.00 3 0 13.77 -999 ? O3 SO4 F2013 >CSS~C 89 5.47 80.60 15.51 4.25 81.11 13.07 4.86 80.86 14.29 2 0 9.72 -999 ? O3 SO4 F2013 >ASN~C 90 7.40 76.42 16.47 6.04 75.95 14.89 6.72 76.19 15.68 2 0 8.72 -999 ? O3 SO4 F2013 >VAL~C 91 9.38 79.28 19.78 11.58 79.20 19.66 10.48 79.24 19.72 3 0 15.41 -999 ? O3 SO4 F2013 >GLU~C 92 9.79 84.03 19.40 10.46 85.51 18.05 10.12 84.77 18.73 2 0 17.37 -999 ? O3 SO4 F2013 >ILE~C 93 3.43 83.64 18.49 2.78 84.72 17.80 3.11 84.18 18.15 3 0 15.55 -999 ? O3 SO4 F2013 >LEU~C 94 2.21 78.51 19.10 0.87 78.70 17.32 1.54 78.61 18.21 3 0 12.92 -999 ? O3 SO4 F2013 >PRO~C 95 6.13 78.12 21.88 4.11 78.76 22.58 5.12 78.44 22.23 3 0 13.30 -999 ? O ACY C2015 >LEU~C 96 3.82 83.42 24.29 3.24 85.44 25.00 3.53 84.43 24.65 3 0 13.94 -999 ? O ACY C2015 >LEU~C 97 -0.94 81.63 22.70 -1.50 83.46 21.56 -1.22 82.54 22.13 3 0 14.68 -999 ? O ACY C2015 >THR~C 98 -0.44 77.99 25.39 -0.09 76.05 24.43 -0.26 77.02 24.91 2 0 10.07 -999 ? O ACY C2015 >SER~C 99 1.72 78.79 28.43 3.35 80.52 29.08 2.53 79.65 28.76 2 0 8.15 -999 ? O ACY C2015 >MET?C 100 -0.56 81.66 29.45 -0.21 85.76 28.66 -0.38 83.71 29.05 2 0 12.48 -999 ? O ACY C2015 >ALA~C 101 -3.83 79.76 28.95 -4.40 79.20 27.68 -4.12 79.48 28.32 2 0 9.71 -999 ? O ACY C2015 >GLN~C 102 -1.66 74.53 31.32 -0.46 72.93 30.65 -1.06 73.73 30.98 2 0 4.38 -999 ? O ACY C2015 >ASN~C 103 0.30 79.73 33.57 2.01 78.49 33.19 1.16 79.11 33.38 2 0 -4.04 -999 ? O ACY C2015s >LEU~C 104 -4.70 82.10 33.05 -6.03 83.78 33.60 -5.36 82.94 33.33 3 0 10.48 -999 ? O ACY C2015 >ASP~C 105 -6.81 77.27 33.32 -8.09 78.20 31.87 -7.45 77.73 32.60 2 0 10.11 -999 ? O ACY C2015 >ARG~C 106 -2.00 73.81 37.32 -4.70 72.97 38.60 -3.35 73.39 37.96 2 0 3.91 -999 ? O2 SO4 C2001s >ILE~C 107 -3.39 81.05 38.44 -2.64 82.20 38.44 -3.02 81.62 38.44 3 0 8.53 -999 ? CH3 ACY C2015 >LYS~C 108 -7.72 79.86 38.99 -10.73 82.42 34.35 -9.23 81.14 36.67 2 0 14.09 -999 ? O ACY C2015 >ALA~C 109 -7.84 76.19 40.06 -7.48 74.95 39.24 -7.66 75.57 39.65 2 0 6.21 -999 ? O2 SO4 C2001 >ARG~C 110 -1.64 77.25 41.71 0.99 76.26 42.87 -0.32 76.75 42.29 2 0 -3.76 -999 ? O1 SO4 C2001s >PHE~C 111 -3.65 80.60 44.03 -0.93 79.97 44.06 -2.29 80.29 44.05 3 0 7.44 -999 ? O2 SO4 C2001 >GLY~C 112 -9.63 80.17 43.28 -9.07 80.64 42.93 -9.35 80.40 43.10 1 0 10.52 -999 ? O4 SO4 C2001 >SER~C 113 -11.66 83.04 41.84 -13.70 83.02 43.19 -12.68 83.03 42.51 2 0 9.71 -999 ? O1 SO4 H2005 >GLY~C 114 -10.01 85.59 44.18 -9.59 85.05 43.77 -9.80 85.32 43.97 1 0 13.14 -999 ? O1 SO4 H2005 >TYR~C 115 -6.68 84.65 40.00 -7.20 85.93 37.54 -6.94 85.29 38.77 3 0 13.12 -999 ? O2 SO4 C2001 >LEU~C 116 -6.81 89.66 41.42 -7.18 90.42 39.41 -6.99 90.04 40.42 3 0 17.40 -999 ? O2 SO4 C2001 >ASP~C 117 -5.63 88.26 46.81 -7.67 88.70 46.92 -6.65 88.48 46.86 2 0 15.91 -999 ? O1 SO4 H2005 >ARG~C 118 -1.32 83.48 45.70 1.38 83.40 47.19 0.03 83.44 46.44 2 0 11.69 -999 ? O1 SO4 C2001 >PHE~C 119 -1.41 88.86 40.60 -1.77 86.59 39.02 -1.59 87.72 39.81 3 0 13.78 -999 ? CH3 ACY C2015 >LYS~C 120 -1.09 92.51 45.50 -6.60 94.11 44.65 -3.85 93.31 45.08 2 0 19.97 -999 ? O4 SO4 H2005 >GLY~C 121 1.47 93.69 48.08 1.68 93.80 47.31 1.57 93.74 47.70 1 0 21.63 -999 ? O2 SO4 C2001 >SER~C 122 4.42 94.01 45.72 4.23 94.19 43.24 4.33 94.10 44.48 2 0 20.74 -999 ? CH3 ACY C2015 >PRO~C 123 8.42 95.76 45.24 6.28 96.47 45.42 7.35 96.12 45.33 3 0 17.56 -999 ? O3 SO4 G2012 >ASN~C 124 6.23 95.97 40.72 8.31 95.66 41.00 7.27 95.81 40.86 2 0 19.69 -999 ? O3 SO4 G2012 >VAL~C 125 3.02 99.32 39.95 2.45 101.45 40.33 2.73 100.39 40.14 3 0 20.68 -999 ? O3 SO4 G2012 >TYR~C 126 3.98 100.62 35.53 3.01 103.18 35.84 3.49 101.90 35.69 3 0 22.47 -999 ? O1 SO4 G2012 >PRO~C 127 2.46 95.44 33.11 3.55 95.42 35.09 3.01 95.43 34.10 3 0 20.79 -999 ? O ACY C2015 >THR~C 128 7.18 95.18 33.53 6.77 96.37 31.78 6.97 95.77 32.65 2 0 21.19 -999 ? O ACY C2019 >ASP~C 129 7.85 97.36 37.84 7.27 99.33 37.48 7.56 98.34 37.66 2 0 20.42 -999 ? O3 SO4 G2012 >VAL^C 130 11.84 95.27 38.08 13.21 94.16 36.76 12.52 94.72 37.42 3 0 16.56 -999 ? O ACY C2019 >GLY^C 131 12.52 95.96 41.75 12.71 95.18 41.53 12.61 95.57 41.64 1 0 17.64 -999 ? O3 SO4 G2012 >PHE^C 132 15.92 96.24 44.64 17.24 97.94 42.83 16.58 97.09 43.74 3 0 15.05 -999 ? O3 SO4 G2012 >SER~C 133 12.79 91.68 46.99 14.36 89.86 47.32 13.57 90.77 47.15 2 0 10.58 -999 ? O4 SO4 C2004 >THR~C 134 12.57 92.08 50.75 10.57 92.79 51.08 11.57 92.43 50.91 2 0 15.00 -999 ? O4 SO4 C2004 >ASP~C 135 16.10 90.20 53.38 16.32 91.81 54.75 16.21 91.01 54.07 2 0 11.11 -999 ? O4 SO4 C2004 >ALA~C 136 13.59 88.21 56.30 14.28 87.03 56.97 13.94 87.62 56.64 2 0 11.17 -999 ? O4 SO4 C2004 >SER~C 137 13.65 91.51 58.24 15.34 92.92 57.29 14.50 92.22 57.76 2 0 13.39 -999 ? OXT ACY G2020 >GLY~C 138 11.18 93.10 55.80 11.99 93.27 55.76 11.58 93.18 55.78 1 0 15.72 -999 ? O4 SO4 C2004 >GLY~C 139 13.85 95.46 54.47 13.82 94.68 54.21 13.83 95.07 54.34 1 0 13.58 -999 ? OXT ACY G2020 >ILE~C 140 15.98 96.41 50.24 15.55 96.94 49.05 15.76 96.67 49.65 3 0 12.82 -999 ? O3 SO4 G2012 >SER~C 141 19.65 94.09 51.87 19.53 91.90 53.01 19.59 93.00 52.44 2 0 9.07 -999 ? O4 SO4 C2004 >GLN~C 142 24.30 91.84 51.83 24.27 93.14 53.52 24.28 92.49 52.67 2 0 10.02 -999 ? O4 SO4 C2004 >GLU~C 143 20.63 87.33 52.22 20.91 87.02 54.24 20.77 87.17 53.23 2 0 5.41 -999 ? O4 SO4 C2004 >SER~C 144 17.69 90.53 48.53 16.71 92.26 49.92 17.20 91.39 49.23 2 0 10.26 -999 ? O4 SO4 C2004 >GLY~C 145 17.27 89.92 44.82 16.63 90.40 45.11 16.95 90.16 44.96 1 0 9.55 -999 ? O2 SO4 C2004 >LEU^C 146 15.33 90.16 40.44 16.89 91.01 39.13 16.11 90.59 39.78 3 0 12.04 -999 ? O ACY C2019 >LEU^C 147 10.78 92.07 43.63 8.75 91.12 43.83 9.77 91.60 43.73 3 0 15.98 -999 ? O2 SO4 C2004 >VAL^C 148 9.78 91.29 38.91 10.91 90.51 37.17 10.35 90.90 38.04 3 0 14.28 -999 ? O ACY C2019 >SER~C 149 6.21 92.25 37.94 4.50 91.30 36.51 5.36 91.78 37.23 2 0 16.84 -999 ? CH3 ACY C2015 >TYR~C 150 1.61 93.00 39.28 0.97 95.23 37.76 1.29 94.12 38.52 3 0 19.50 -999 ? CH3 ACY C2015 >GLY~C 151 5.22 89.40 42.94 5.56 89.32 42.22 5.39 89.36 42.58 1 0 16.38 -999 ? CH3 ACY C2015 >VAL^C 152 7.76 87.37 40.92 7.72 86.67 38.84 7.74 87.02 39.88 3 0 13.71 -999 ? O ACY C2019 >ASN^C 153 10.27 86.52 44.94 11.94 86.80 46.25 11.10 86.66 45.59 2 0 11.18 -999 ? O2 SO4 C2004 >LEU~C 154 14.24 86.29 40.31 13.48 86.39 38.25 13.86 86.34 39.28 3 0 8.93 -999 ? O ACY C2019 >ARG~C 155 18.28 86.26 46.40 20.30 84.67 48.17 19.29 85.47 47.29 2 0 -2.84 -999 ? O2 SO4 C2004s >THR~C 156 13.75 82.87 46.44 12.38 83.99 47.71 13.07 83.43 47.07 2 0 9.77 -999 ? O2 SO4 C2004 >LEU~C 157 12.70 81.58 41.87 11.89 80.84 39.97 12.29 81.21 40.92 3 0 7.26 -999 ? OXT ACY C2019 >THR~C 158 13.55 77.35 43.93 12.68 75.97 45.31 13.11 76.66 44.62 2 0 9.35 -999 ? OXT ACY C2019 >PRO~C 159 16.12 73.88 43.76 14.97 75.07 42.22 15.55 74.48 42.99 3 0 6.62 -999 ? OXT ACY C2019 >GLY~C 160 11.81 72.72 41.76 11.96 73.53 41.53 11.88 73.13 41.65 1 0 8.81 -999 ? OXT ACY C2019 >THR~C 161 9.76 75.80 40.94 8.91 77.38 42.12 9.34 76.59 41.53 2 0 9.48 -999 ? CH3 ACY C2015 >TRP~C 162 14.98 76.36 35.94 14.05 79.95 34.66 14.52 78.15 35.30 3 0 -4.07 -999 ? OXT ACY C2019s >GLN~C 163 12.00 71.26 37.80 13.78 70.55 38.69 12.89 70.91 38.25 2 0 8.29 -999 ? OXT ACY C2019 >ALA~C 164 7.69 73.14 37.15 7.11 73.18 38.56 7.40 73.16 37.85 2 0 -5.41 -999 ? OXT ACY C2015s >MET?C 165 7.34 76.46 35.24 9.05 79.84 37.30 8.20 78.15 36.27 2 0 8.60 -999 ? OXT ACY C2015 >THR~C 166 5.62 76.41 31.86 4.04 75.15 31.11 4.83 75.78 31.49 2 0 -4.15 -999 ? OXT ACY C2015s >LEU~C 167 8.18 79.86 31.13 8.46 81.86 31.91 8.32 80.86 31.52 3 0 9.26 -999 ? OXT ACY C2015 >PRO~C 168 6.54 81.64 26.45 8.08 80.19 27.09 7.31 80.92 26.77 3 0 11.52 -999 ? OXT ACY C2015 >GLU~C 169 12.28 77.22 25.22 12.82 76.27 27.05 12.55 76.74 26.13 2 0 10.98 -999 ? CH3 ACY C2019 >ASP~C 170 12.58 84.28 24.22 13.33 83.72 22.30 12.96 84.00 23.26 2 0 15.57 -999 ? O ACY C2019 >ILE~C 171 9.95 84.52 29.00 8.69 85.30 29.18 9.32 84.91 29.09 3 0 12.95 -999 ? O ACY C2019 >LYS~C 172 13.24 81.58 30.39 11.06 77.59 32.30 12.15 79.59 31.34 2 0 8.62 -999 ? C ACY C2019 >ALA~C 173 16.55 82.69 28.82 16.82 82.68 27.30 16.68 82.69 28.06 2 0 9.77 -999 ? O ACY C2019 >LEU~C 174 14.69 87.12 29.47 14.60 89.29 29.33 14.64 88.20 29.40 3 0 11.90 -999 ? O ACY C2019 >VAL~C 175 14.97 85.63 33.45 12.91 85.88 34.25 13.94 85.76 33.85 3 0 8.27 -999 ? O ACY C2019 >GLY~C 176 17.00 82.50 34.44 17.27 83.23 34.42 17.14 82.86 34.43 1 0 -3.99 -999 ? O ACY C2019s >PRO~C 177 20.40 84.69 32.71 19.71 84.03 34.77 20.06 84.36 33.74 3 0 5.87 -999 ? O ACY C2019 >GLY~C 178 18.35 86.24 37.78 18.31 85.43 37.75 18.33 85.83 37.77 1 0 7.08 -999 ? O ACY C2019 >VAL~C 179 17.22 83.11 39.72 16.01 81.31 39.15 16.62 82.21 39.43 3 0 4.66 -999 ? O ACY C2019 >GLY~C 180 18.74 83.12 43.23 18.80 83.73 42.73 18.77 83.42 42.98 1 0 6.11 -999 ? O2 SO4 C2004 >LEU~C 181 20.87 86.84 41.04 22.71 87.31 39.97 21.79 87.07 40.51 3 0 9.12 -999 ? O2 SO4 C2004 >ARG~C 182 23.81 86.35 47.81 24.31 87.25 50.72 24.06 86.80 49.26 2 0 -3.87 -999 ? O4 SO4 C2004s >LEU~C 183 21.56 93.46 46.09 19.53 94.28 45.88 20.54 93.87 45.98 3 0 11.07 -999 ? O4 SO4 C2004 >ASP~C 184 26.30 91.94 47.38 25.90 90.01 48.25 26.10 90.97 47.81 2 0 7.27 -999 ? O4 SO4 C2004 >ALA~C 185 26.52 89.59 43.10 25.49 88.72 42.42 26.01 89.16 42.76 2 0 8.93 -999 ? O1 SO4 C2004 >PRO~C 186 30.58 89.36 41.60 28.77 90.59 41.11 29.68 89.97 41.36 3 0 11.78 -999 ? O1 SO4 C2004 >ASN~C 187 26.94 89.24 36.74 28.83 89.06 35.77 27.89 89.15 36.25 2 0 14.21 -999 ? O ACY C2019 >PHE~C 188 21.95 92.30 41.22 19.31 93.04 41.69 20.63 92.67 41.46 3 0 12.44 -999 ? O2 SO4 C2004 >SER~C 189 23.61 95.08 37.74 24.48 97.27 37.15 24.05 96.18 37.44 2 0 18.72 -999 ? O1 SO4 C2004 >ASP~C 190 25.06 92.49 33.86 26.89 93.42 33.38 25.98 92.95 33.62 2 0 16.67 -999 ? O ACY C2019 >VAL~C 191 21.25 90.89 34.90 21.29 88.83 35.68 21.27 89.86 35.29 3 0 10.95 -999 ? O ACY C2019 >PHE~C 192 18.29 95.40 38.00 16.25 97.07 38.94 17.27 96.24 38.47 3 0 17.11 -999 ? O ACY C2019 >ASN~C 193 20.95 96.25 32.96 21.01 97.53 31.25 20.98 96.89 32.10 2 0 19.07 -999 ? O ACY C2019 >THR~C 194 18.88 92.93 30.87 20.09 91.32 30.11 19.49 92.13 30.49 2 0 13.60 -999 ? O ACY C2019 >ILE~C 195 15.47 91.14 33.83 15.12 90.12 34.76 15.29 90.63 34.30 3 0 11.93 -999 ? O ACY C2019 >LYS~C 196 14.37 95.34 32.80 13.31 100.71 34.21 13.84 98.02 33.50 2 0 20.22 -999 ? O1 SO4 G2012 >SER~C 197 15.16 96.14 29.15 17.24 97.39 29.34 16.20 96.76 29.24 2 0 19.42 -999 ? O ACY C2019 >GLY~C 198 13.88 92.76 27.91 13.36 93.20 28.35 13.62 92.98 28.13 1 0 16.51 -999 ? O ACY C2019 >LEU~C 199 10.03 92.70 30.81 10.04 90.98 32.15 10.03 91.84 31.48 3 0 15.88 -999 ? O ACY C2019 >ARG~C 200 8.22 93.46 23.76 8.35 90.42 23.15 8.28 91.94 23.46 2 0 19.99 -999 ? O ACY C2019 >TYR~C 201 1.28 95.10 28.94 -1.30 95.26 30.02 -0.01 95.18 29.48 3 0 21.05 -999 ? O ACY C2015 >THR~C 202 2.65 90.72 27.47 2.49 90.98 25.33 2.57 90.85 26.40 2 0 18.63 -999 ? O ACY C2015 >THR~C 203 5.80 88.76 28.43 7.33 89.40 27.01 6.56 89.08 27.72 2 0 17.56 -999 ? O ACY C2015 >ALA~C 204 5.89 90.17 31.99 5.89 91.65 32.35 5.89 90.91 32.17 2 0 17.70 -999 ? O ACY C2015 >VAL~C 205 2.29 88.92 32.45 0.23 89.71 32.10 1.26 89.31 32.28 3 0 14.73 -999 ? O ACY C2015 >THR~C 206 3.38 85.57 30.89 3.74 84.92 28.84 3.56 85.25 29.87 2 0 11.88 -999 ? O ACY C2015 >LEU~C 207 7.36 86.29 33.58 9.12 86.08 34.85 8.24 86.19 34.22 3 0 12.53 -999 ? O ACY C2019 >LEU~C 208 2.92 87.65 36.17 1.87 88.61 37.83 2.39 88.13 37.00 3 0 13.45 -999 ? CH3 ACY C2015 >LEU~C 209 0.54 83.58 34.22 -1.32 84.71 33.96 -0.39 84.15 34.09 3 0 9.54 -999 ? O ACY C2015 >ALA~C 210 4.05 80.90 35.05 5.20 80.94 34.06 4.63 80.92 34.56 2 0 7.27 -999 ? OXT ACY C2015 >TYR~C 211 6.61 83.27 40.23 7.45 83.68 42.88 7.03 83.47 41.56 3 0 11.40 -999 ? CH3 ACY C2015 >PHE~C 212 1.73 84.07 41.44 2.76 86.05 43.17 2.24 85.06 42.30 3 0 11.81 -999 ? CH3 ACY C2015 >ALA~C 213 1.06 78.60 38.64 0.76 78.46 37.14 0.91 78.53 37.89 2 0 -3.89 -999 ? CH3 ACY C2015s >ALA~C 214 4.27 76.73 39.64 5.46 76.79 38.71 4.86 76.76 39.17 2 0 4.81 -999 ? CH3 ACY C2015 >ILE~C 215 5.02 79.35 43.77 4.72 80.58 43.91 4.87 79.96 43.84 3 0 8.92 -999 ? O1 SO4 C2001 >GLY~C 216 6.49 76.08 44.81 6.12 76.02 45.49 6.30 76.05 45.15 1 0 7.75 -999 ? O1 SO4 C2001 >ILE~D 4 31.45 62.35 50.23 31.90 61.20 49.97 31.67 61.77 50.10 3 0 18.65 -999 ? O3 GOL D2022 >ASN~D 5 26.47 64.12 52.30 24.96 63.25 53.59 25.71 63.69 52.94 2 0 17.76 -999 ? O3 GOL D2022 >ILE~D 6 23.28 60.73 49.79 22.20 60.00 49.81 22.74 60.36 49.80 3 0 12.87 -999 ? O3 GOL D2022 >TYR~D 7 21.81 65.62 49.46 20.00 64.38 51.24 20.90 65.00 50.35 3 0 16.62 -999 ? O3 SO4 C2004 >GLN~D 8 28.37 67.05 47.78 27.45 68.04 49.41 27.91 67.54 48.59 2 0 14.29 -999 ? O3 SO4 C2004 >ASN~D 9 29.31 62.38 47.06 30.69 63.99 46.94 30.00 63.18 47.00 2 0 18.89 -999 ? O3 GOL D2022 >PRO~D 10 24.98 61.61 43.28 25.71 60.77 45.23 25.35 61.19 44.25 3 0 13.40 -999 ? O3 GOL D2022 >GLY~D 11 27.37 57.66 43.31 27.48 57.97 44.08 27.42 57.81 43.69 1 0 11.79 -999 ? O3 GOL D2022 >GLN~D 12 32.13 57.85 47.29 34.03 58.65 46.82 33.08 58.25 47.06 2 0 17.82 -999 ? O3 GOL D2022 >SER~D 13 27.48 57.45 49.03 27.18 59.78 49.51 27.33 58.61 49.27 2 0 14.23 -999 ? O3 GOL D2022 >LEU~D 14 24.40 55.02 46.12 22.36 55.84 45.90 23.38 55.43 46.01 3 0 7.66 -999 ? O3 GOL D2022 >ALA~D 15 28.25 52.66 46.08 29.36 53.09 45.15 28.80 52.88 45.62 2 0 11.01 -999 ? O3 GOL D2022 >ASN~D 16 29.79 53.71 50.65 31.58 54.78 50.21 30.68 54.25 50.43 2 0 14.91 -999 ? O3 GOL D2022 >ILE~D 17 24.96 51.93 51.02 23.89 52.64 51.55 24.43 52.29 51.29 3 0 9.35 -999 ? O3 GOL D2022 >TYR~D 18 24.11 49.08 46.80 21.35 49.49 46.90 22.73 49.28 46.85 3 0 -4.53 -999 ? O3 GOL D2022s >LYS~D 19 29.69 47.62 48.73 35.79 49.26 49.23 32.74 48.44 48.98 2 0 17.48 -999 ? O3 GOL D2022 >GLY~D 20 28.63 46.80 52.29 28.31 46.53 51.58 28.47 46.67 51.93 1 0 12.48 -999 ? C1 GOL D2022 >PHE~D 21 23.59 46.03 51.07 21.94 47.76 52.52 22.76 46.90 51.79 3 0 7.70 -999 ? C1 GOL D2022 >ALA~D 22 27.86 42.82 48.56 28.46 43.46 47.31 28.16 43.14 47.93 2 0 10.94 -999 ? C1 GOL D2022 >ARG~D 23 33.74 43.11 53.09 35.60 45.51 52.54 34.67 44.31 52.82 2 0 18.87 -999 ? C1 GOL D2022 >GLN~D 24 26.85 42.31 54.83 25.04 43.16 55.58 25.94 42.73 55.21 2 0 12.44 -999 ? C1 GOL D2022 >CSS~D 25 26.59 38.56 50.22 24.52 40.08 49.16 25.55 39.32 49.69 2 0 9.58 -999 ? C1 GOL D2022 >ASN~D 26 29.92 36.70 47.67 31.25 35.03 47.41 30.58 35.87 47.54 2 0 17.43 -999 ? C1 GOL D2022 >PRO~D 27 32.83 37.39 52.31 32.69 38.34 50.27 32.76 37.86 51.29 3 0 17.84 -999 ? C1 GOL D2022 >GLY~D 28 34.85 37.27 47.17 34.17 37.73 47.14 34.51 37.50 47.15 1 0 19.14 -999 ? C1 GOL D2022 >PHE~D 29 30.30 40.34 44.15 29.08 41.92 42.21 29.69 41.13 43.18 3 0 13.03 -999 ? C1 GOL D2022 >VAL~D 30 34.50 41.81 43.14 36.35 41.68 41.97 35.42 41.75 42.56 3 0 18.15 -999 ? O3 GOL D2022 >PHE~D 31 31.54 46.89 45.06 29.59 48.92 45.07 30.56 47.90 45.07 3 0 11.65 -999 ? O3 GOL D2022 >PRO~D 32 30.56 46.19 40.07 32.53 46.69 41.04 31.54 46.44 40.56 3 0 13.35 -999 ? O3 GOL D2022 >GLU~D 33 33.90 51.69 44.43 35.38 52.17 45.86 34.64 51.93 45.15 2 0 16.66 -999 ? O3 GOL D2022 >ALA~D 34 34.24 52.85 39.51 35.41 52.74 38.55 34.83 52.80 39.03 2 0 17.65 -999 ? O3 GOL D2022 >GLN~D 35 31.98 50.11 35.64 33.78 49.15 36.23 32.88 49.63 35.93 2 0 16.77 -999 ? O3 GOL D2022 >THR~D 36 28.73 51.90 40.35 28.19 50.52 41.90 28.46 51.21 41.12 2 0 9.51 -999 ? O3 GOL D2022 >ILE~D 37 31.23 55.83 41.86 32.24 56.33 42.83 31.73 56.08 42.35 3 0 14.48 -999 ? O3 GOL D2022 >GLU~D 38 30.58 56.87 35.30 32.10 56.55 33.86 31.34 56.71 34.58 2 0 18.15 -999 ? O3 GOL D2022 >ALA~D 39 26.39 55.18 37.02 26.02 53.72 37.02 26.20 54.45 37.02 2 0 10.94 -999 ? O3 GOL D2022 >TRP~D 40 22.97 54.30 40.35 23.77 51.54 43.02 23.37 52.92 41.69 3 0 6.15 -999 ? O3 GOL D2022 >ASP~D 41 27.77 60.40 39.46 28.74 60.48 41.34 28.25 60.44 40.40 2 0 15.03 -999 ? O3 GOL D2022 >ILE~D 42 24.18 59.02 35.17 24.11 58.22 34.01 24.15 58.62 34.59 3 0 14.30 -999 ? O3 GOL D2022 >PRO~D 43 20.68 60.12 37.95 22.05 61.67 37.06 21.37 60.89 37.50 3 0 13.54 -999 ? O3 GOL D2022 >LEU~D 44 24.25 64.62 40.40 24.59 66.26 41.85 24.42 65.44 41.12 3 0 13.79 -999 ? CH3 ACY C2019 >ARG~D 45 29.22 64.57 35.98 31.95 63.96 37.29 30.58 64.27 36.63 2 0 18.34 -999 ? CH3 ACY C2019 >LEU~D 46 21.97 64.83 33.42 22.09 63.29 31.87 22.03 64.06 32.64 3 0 13.73 -999 ? CH3 ACY C2019 >HIS~D 47 19.28 67.56 35.49 18.04 67.33 33.82 18.66 67.44 34.66 3 0 9.76 -999 ? CH3 ACY C2019 >PRO~D 48 25.24 70.50 36.29 23.67 69.93 37.84 24.46 70.22 37.06 3 0 8.72 -999 ? CH3 ACY C2019 >GLU~D 49 20.37 72.94 36.80 19.60 71.14 35.97 19.99 72.04 36.39 2 0 5.97 -999 ? CH3 ACY C2019 >PHE~D 50 19.19 67.71 40.46 17.52 66.33 38.64 18.35 67.02 39.55 3 0 10.75 -999 ? CH3 ACY C2019 >ILE~D 51 23.61 70.58 44.52 23.28 69.97 45.90 23.45 70.28 45.21 3 0 12.02 -999 ? OXT ACY C2019 >PRO~D 52 20.00 75.01 43.87 22.15 74.53 43.49 21.07 74.77 43.68 3 0 7.45 -999 ? OXT ACY C2019 >GLY~D 53 25.72 76.86 43.61 25.47 76.16 43.90 25.59 76.51 43.76 1 0 8.03 -999 ? O1 SO4 C2004 >GLY~D 54 27.05 73.85 45.56 26.45 74.30 45.80 26.75 74.08 45.68 1 0 9.87 -999 ? O1 SO4 C2004 >ASP~D 55 24.19 75.99 48.69 23.44 76.39 50.63 23.82 76.19 49.66 2 0 5.17 -999 ? O3 SO4 C2004 >ILE~D 56 23.64 70.13 50.31 24.77 70.55 51.03 24.20 70.34 50.67 3 0 11.26 -999 ? O3 SO4 C2004 >SER~D 57 20.58 73.46 51.96 21.38 75.71 52.41 20.98 74.58 52.18 2 0 6.31 -999 ? O3 SO4 C2004 >LYS~D 58 19.17 74.57 48.59 20.48 79.91 49.50 19.82 77.24 49.05 2 0 -2.95 -999 ? O3 SO4 C2004s >ALA~D 59 19.02 71.03 47.07 19.39 69.78 47.83 19.20 70.40 47.45 2 0 12.49 -999 ? O3 SO4 C2004 >ASP~D 60 16.50 69.55 43.18 14.68 69.11 42.15 15.59 69.33 42.67 2 0 10.20 -999 ? OXT ACY C2019 >GLN~D 61 11.83 69.29 48.45 11.37 71.08 49.52 11.60 70.18 48.99 2 0 13.47 -999 ? O1 SO4 C2001 >GLN~D 62 10.44 65.12 42.68 10.75 62.99 42.61 10.60 64.06 42.64 2 0 14.61 -999 ? O1 SO4 C2001 >TYR~D 63 18.69 65.34 43.51 21.35 64.43 43.72 20.02 64.88 43.62 3 0 14.33 -999 ? OXT ACY C2019 >SER~D 64 16.32 64.87 47.64 17.02 67.10 48.34 16.67 65.99 47.99 2 0 15.08 -999 ? OXT ACY C2019 >THR~D 65 13.24 62.73 47.88 11.16 63.24 47.78 12.20 62.99 47.83 2 0 15.58 -999 ? O1 SO4 C2001 >LEU~D 66 15.06 60.28 44.04 13.64 60.49 42.38 14.35 60.38 43.21 3 0 12.02 -999 ? O3 GOL D2022 >LEU~D 67 18.86 61.01 47.71 20.39 61.31 46.17 19.63 61.16 46.94 3 0 12.11 -999 ? O3 GOL D2022 >ALA~D 68 15.89 59.63 50.93 14.85 60.64 51.42 15.37 60.13 51.17 2 0 14.01 -999 ? O3 GOL D2022 >GLN~D 69 11.99 57.67 47.97 11.05 57.69 46.02 11.52 57.68 46.99 2 0 11.55 -999 ? C3 GOL D2022 >GLU~D 70 17.79 55.49 46.18 17.56 53.54 45.29 17.68 54.51 45.73 2 0 4.55 -999 ? O3 GOL D2022 >ILE~D 71 18.56 56.73 52.93 19.24 57.79 53.53 18.90 57.26 53.23 3 0 11.97 -999 ? O3 GOL D2022 >ALA~D 72 15.04 54.05 53.58 13.68 54.70 53.37 14.36 54.37 53.47 2 0 11.19 -999 ? O1 GOL D2022 >ASN~D 73 15.43 51.25 49.61 15.39 49.34 48.67 15.41 50.29 49.14 2 0 -3.89 -999 ? O1 GOL D2022s >GLY~D 74 18.87 50.44 52.46 18.14 50.48 52.85 18.50 50.46 52.66 1 0 7.50 -999 ? O1 GOL D2022 >VAL~D 75 17.46 50.20 55.97 16.94 51.56 57.59 17.20 50.88 56.78 3 0 11.23 -999 ? O1 GOL D2022 >THR~D 76 14.92 47.65 54.72 13.01 47.85 53.79 13.97 47.75 54.26 2 0 8.35 -999 ? O1 GOL D2022 >ILE~D 77 18.56 46.18 51.78 19.09 46.11 50.47 18.83 46.14 51.13 3 0 -5.10 -999 ? O1 GOL D2022s >GLY~D 78 19.52 45.54 56.19 18.75 45.33 56.04 19.13 45.43 56.12 1 0 10.14 -999 ? O1 GOL D2022 >PHE~D 79 14.14 44.23 59.07 12.37 42.85 60.77 13.26 43.54 59.92 3 0 14.20 -999 ? O1 GOL D2022 >ARG~D 80 12.84 42.22 52.88 13.97 42.04 50.02 13.40 42.13 51.45 2 0 6.32 -999 ? O1 GOL D2022 >MET?D 81 19.26 40.35 55.13 21.96 40.58 52.89 20.61 40.47 54.01 2 0 9.90 -999 ? C1 GOL D2022 >VAL~D 82 18.58 38.09 58.13 18.39 38.73 60.21 18.48 38.41 59.17 3 0 15.13 -999 ? O1 GOL D2022 >ASN~D 83 14.52 35.77 57.29 14.47 35.55 59.43 14.49 35.66 58.36 2 0 17.09 -999 ? O1 GOL D2022 >GLU~D 84 13.69 37.76 53.32 12.28 39.17 52.62 12.98 38.47 52.97 2 0 10.53 -999 ? O1 GOL D2022 >LYS~D 85 19.77 36.69 52.24 24.78 36.84 55.45 22.28 36.77 53.85 2 0 15.09 -999 ? C1 GOL D2022 >GLU~D 86 19.72 31.92 48.53 19.36 31.72 46.47 19.54 31.82 47.50 2 0 14.59 -999 ? C1 GOL D2022 >ARG~D 87 13.18 37.46 46.79 12.46 39.00 44.22 12.82 38.23 45.50 2 0 8.89 -999 ? O1 GOL D2022 >VAL~D 88 18.56 39.88 48.43 18.50 41.19 50.22 18.53 40.53 49.33 3 0 6.73 -999 ? C1 GOL D2022 >CSS~D 89 21.96 38.72 47.20 23.26 38.54 49.60 22.61 38.63 48.40 2 0 10.07 -999 ? C1 GOL D2022 >ASN~D 90 21.46 34.90 44.39 23.29 34.29 45.33 22.37 34.60 44.86 2 0 13.06 -999 ? C1 GOL D2022 >VAL~D 91 18.17 38.08 42.87 16.17 37.14 42.73 17.17 37.61 42.80 3 0 9.16 -999 ? C1 GOL D2022 >GLU~D 92 16.06 41.52 45.29 15.18 41.65 47.25 15.62 41.58 46.27 2 0 5.12 -999 ? O1 GOL D2022 >ILE~D 93 22.19 43.27 46.03 22.53 44.13 47.17 22.36 43.70 46.60 3 0 5.11 -999 ? C1 GOL D2022 >LEU~D 94 25.16 39.83 43.28 26.50 39.63 45.04 25.83 39.73 44.16 3 0 10.31 -999 ? C1 GOL D2022 >PRO~D 95 21.49 39.18 40.39 22.99 40.83 40.18 22.24 40.00 40.28 3 0 9.28 -999 ? C2 GOL D2022 >LEU~D 96 21.30 45.31 40.76 20.84 47.46 40.97 21.07 46.39 40.87 3 0 4.80 -999 ? C2 GOL D2022 >LEU~D 97 26.48 45.32 41.59 26.18 46.20 43.56 26.33 45.76 42.58 3 0 8.30 -999 ? O3 GOL D2022 >THR~D 98 27.00 43.16 37.72 27.50 41.01 37.62 27.25 42.09 37.67 2 0 13.20 -999 ? C2 GOL D2022 >SER~D 99 24.42 44.19 35.09 22.20 45.27 35.28 23.31 44.73 35.18 2 0 10.23 -999 ? O2 GOL D2022 >MET?D 100 25.01 47.90 35.51 23.43 50.80 38.04 24.22 49.35 36.78 2 0 7.72 -999 ? O3 GOL D2022 >ALA~D 101 28.84 47.76 35.35 29.72 46.98 36.32 29.28 47.37 35.84 2 0 13.50 -999 ? O3 GOL D2022 >GLN~D 102 29.19 43.31 32.63 28.36 41.36 32.94 28.77 42.33 32.78 2 0 16.55 -999 ? C2 GOL D2022 >ASN~D 103 24.58 48.12 31.01 23.54 46.29 30.76 24.06 47.21 30.89 2 0 14.53 -999 ? O3 GOL D2022 >LEU~D 104 28.30 51.58 32.89 28.95 53.57 33.49 28.63 52.58 33.19 3 0 14.97 -999 ? O3 GOL D2022 >ASP~D 105 31.97 48.49 30.45 32.87 48.65 32.41 32.42 48.57 31.43 2 0 18.21 -999 ? O3 GOL D2022 >ARG~D 106 27.91 46.65 24.51 28.53 43.79 25.45 28.22 45.22 24.98 2 0 19.88 -999 ? O1 SO4 D2009 >ILE~D 107 26.71 52.93 27.75 25.62 53.49 28.28 26.16 53.21 28.01 3 0 14.38 -999 ? O ACY A2018 >LYS~D 108 31.09 54.04 27.12 34.04 54.51 32.18 32.56 54.28 29.65 2 0 18.37 -999 ? O3 SO4 A2003 >ALA~D 109 32.53 51.86 24.33 32.67 50.34 24.36 32.60 51.10 24.35 2 0 16.24 -999 ? O2 SO4 A2003 >ARG~D 110 26.51 50.39 21.37 26.31 47.34 21.60 26.41 48.87 21.48 2 0 15.17 -999 ? O ACY A2018 >PHE~D 111 26.49 55.82 22.98 24.29 54.20 22.41 25.39 55.01 22.69 3 0 10.52 -999 ? O ACY A2018 >GLY~D 112 32.38 57.20 23.77 31.72 57.25 24.26 32.05 57.23 24.01 1 0 17.03 -999 ? O ACY A2018 >SER~D 113 33.48 59.59 26.52 34.93 61.19 25.43 34.20 60.39 25.98 2 0 18.86 -999 ? O4 SO4 A2003 >GLY~D 114 30.64 62.01 25.68 30.54 61.22 25.68 30.59 61.61 25.68 1 0 16.18 -999 ? OXT ACY A2018 >TYR~D 115 28.55 57.91 28.38 28.87 57.84 31.18 28.71 57.87 29.78 3 0 16.56 -999 ? O ACY A2018 >LEU~D 116 26.58 62.46 29.66 26.70 62.32 31.84 26.64 62.39 30.75 3 0 16.09 -999 ? OXT ACY A2018 >ASP~D 117 25.61 64.09 24.54 26.76 65.72 25.29 26.19 64.90 24.91 2 0 13.59 -999 ? OXT ACY A2018 >ARG~D 118 22.38 58.07 22.41 19.67 57.11 21.37 21.02 57.59 21.89 2 0 4.41 -999 ? O ACY A2018 >PHE~D 119 21.90 59.30 29.29 23.27 56.86 29.54 22.58 58.08 29.42 3 0 12.19 -999 ? O ACY A2018 >LYS~D 120 19.93 64.59 26.95 25.35 67.65 28.06 22.64 66.12 27.51 2 0 13.73 -999 ? CH3 ACY C2019 >GLY~D 121 16.85 66.20 25.41 16.79 65.56 25.89 16.82 65.88 25.65 1 0 8.87 -999 ? OXT ACY A2018 >SER~D 122 14.22 63.91 26.88 14.44 62.79 29.06 14.33 63.35 27.97 2 0 10.71 -999 ? OXT ACY A2018 >PRO~D 123 9.89 63.88 27.59 11.64 65.12 28.14 10.77 64.50 27.86 3 0 11.33 -999 ? OXT ACY A2018 >ASN~D 124 12.28 62.27 31.94 10.54 61.25 31.30 11.41 61.76 31.62 2 0 13.68 -999 ? O ACY A2018 >VAL~D 125 14.24 65.77 34.37 14.12 67.88 34.94 14.18 66.83 34.66 3 0 11.52 -999 ? CH3 ACY C2019 >TYR~D 126 13.32 64.55 38.84 13.19 67.16 39.70 13.26 65.85 39.27 3 0 12.82 -999 ? OXT ACY C2019 >PRO~D 127 16.85 60.01 38.71 15.67 60.32 36.82 16.26 60.16 37.76 3 0 12.89 -999 ? O3 GOL D2022 >THR~D 128 12.59 58.11 37.86 12.65 58.34 40.02 12.62 58.23 38.94 2 0 11.79 -999 ? O3 GOL D2022 >ASP~D 129 10.56 61.44 34.93 10.69 63.04 36.19 10.62 62.24 35.56 2 0 13.40 -999 ? OXT ACY C2015 >VAL^D 130 7.64 58.44 33.57 6.84 56.45 34.04 7.24 57.45 33.81 3 0 16.00 -999 ? O4 SO4 D2009 >GLY^D 131 6.15 60.35 30.70 6.39 59.58 30.48 6.27 59.97 30.59 1 0 14.67 -999 ? OXT ACY C2015 >PHE^D 132 2.74 60.61 28.01 1.13 60.78 30.27 1.93 60.70 29.14 3 0 13.72 -999 ? O ACY B2017 >SER~D 133 7.04 59.01 24.08 6.16 56.99 22.94 6.60 58.00 23.51 2 0 10.47 -999 ? O4 SO4 D2002 >THR~D 134 6.90 60.97 20.84 8.59 62.32 20.76 7.74 61.64 20.80 2 0 7.86 -999 ? CH3 ACY A2018 >ASP~D 135 4.01 59.01 17.49 3.30 60.69 16.36 3.66 59.85 16.92 2 0 10.81 -999 ? CH3 ACY F2016 >ALA~D 136 7.19 58.52 14.45 6.99 57.35 13.46 7.09 57.94 13.96 2 0 7.59 -999 ? CH3 ACY F2016 >SER~D 137 5.96 61.89 13.15 3.58 62.15 13.61 4.77 62.02 13.38 2 0 10.83 -999 ? CH3 ACY F2016 >GLY~D 138 7.37 63.77 16.17 6.61 63.60 16.19 6.99 63.68 16.18 1 0 8.91 -999 ? CH3 ACY A2018 >GLY~D 139 4.25 64.38 18.27 4.54 63.59 18.30 4.40 63.99 18.28 1 0 11.89 -999 ? CH3 ACY A2018 >ILE~D 140 2.51 63.42 22.73 3.00 63.24 24.22 2.75 63.33 23.47 3 0 12.31 -999 ? OXT ACY B2017 >SER~D 141 -0.48 60.74 20.20 0.36 59.53 18.19 -0.06 60.14 19.19 2 0 9.49 -999 ? O4 SO4 D2002 >GLN~D 142 -4.05 56.91 18.95 -3.72 58.66 17.74 -3.89 57.78 18.34 2 0 9.61 -999 ? O4 SO4 D2002 >GLU~D 143 -0.08 56.31 16.48 -1.32 54.63 16.41 -0.70 55.47 16.44 2 0 5.03 -999 ? O4 SO4 D2002 >SER~D 144 2.84 56.87 21.82 3.25 59.24 21.41 3.04 58.06 21.62 2 0 10.35 -999 ? O4 SO4 D2002 >GLY~D 145 3.73 54.88 24.92 4.13 55.64 24.90 3.93 55.26 24.91 1 0 9.47 -999 ? O4 SO4 D2002 >LEU^D 146 5.96 54.07 29.06 4.13 53.69 30.22 5.04 53.88 29.64 3 0 11.86 -999 ? O4 SO4 D2009 >LEU^D 147 9.06 58.61 27.39 11.18 58.89 26.79 10.12 58.75 27.09 3 0 9.92 -999 ? O ACY A2018 >VAL^D 148 10.94 56.46 31.29 10.59 54.38 32.17 10.76 55.42 31.73 3 0 13.55 -999 ? O4 SO4 D2009 >SER~D 149 14.08 58.08 32.76 16.26 57.39 33.62 15.17 57.73 33.19 2 0 13.59 -999 ? O3 GOL D2022 >TYR~D 150 17.85 60.88 32.12 17.78 62.19 34.61 17.82 61.54 33.36 3 0 14.71 -999 ? O ACY A2018 >GLY~D 151 15.02 58.37 27.14 14.94 57.85 27.71 14.98 58.11 27.42 1 0 8.07 -999 ? O ACY A2018 >VAL^D 152 13.92 54.74 27.72 14.53 53.15 29.17 14.22 53.94 28.45 3 0 10.40 -999 ? O ACY A2018 >ASN^D 153 11.36 54.87 23.66 9.57 55.15 22.57 10.47 55.01 23.11 2 0 7.93 -999 ? O ACY A2018 >LEU~D 154 8.45 51.17 27.59 9.46 50.62 29.48 8.95 50.89 28.54 3 0 8.27 -999 ? O4 SO4 D2009 >ARG~D 155 3.81 52.30 21.77 2.51 50.89 19.37 3.16 51.59 20.57 2 0 -2.87 -999 ? O4 SO4 D2002s >THR~D 156 9.20 51.22 20.55 9.95 53.19 19.95 9.58 52.20 20.25 2 0 7.93 -999 ? O ACY A2018 >LEU~D 157 11.31 48.54 24.01 12.59 47.46 25.38 11.95 48.00 24.69 3 0 7.08 -999 ? O4 SO4 D2009 >THR~D 158 11.90 45.83 20.04 13.47 46.34 18.59 12.69 46.08 19.32 2 0 10.11 -999 ? O1 SO4 D2009 >PRO~D 159 10.13 41.93 19.15 11.68 42.75 20.55 10.91 42.34 19.85 3 0 6.55 -999 ? O1 SO4 D2009 >GLY~D 160 15.52 42.01 19.92 15.18 42.49 20.49 15.35 42.25 20.21 1 0 9.04 -999 ? O1 SO4 D2009 >THR~D 161 16.39 44.79 22.36 16.23 46.97 22.37 16.31 45.88 22.36 2 0 10.04 -999 ? O1 SO4 D2009 >TRP~D 162 11.90 40.90 26.45 11.48 43.32 29.54 11.69 42.11 27.99 3 0 -3.30 -999 ? O4 SO4 D2009s >GLN~D 163 14.57 38.64 22.93 12.94 38.25 24.29 13.75 38.45 23.61 2 0 5.31 -999 ? O1 SO4 D2009 >ALA~D 164 19.57 41.45 24.66 20.04 42.33 23.50 19.80 41.89 24.08 2 0 11.53 -999 ? O1 SO4 D2009 >MET?D 165 18.90 43.53 27.79 15.96 46.61 27.95 17.43 45.07 27.87 2 0 8.49 -999 ? O4 SO4 D2009 >THR~D 166 20.75 42.31 30.86 22.85 42.20 30.35 21.80 42.26 30.60 2 0 14.65 -999 ? O4 SO4 D2009 >LEU~D 167 17.12 43.83 32.91 16.23 45.82 32.82 16.67 44.82 32.87 3 0 9.92 -999 ? O4 SO4 D2009 >PRO~D 168 18.91 44.05 37.87 17.91 42.48 36.63 18.41 43.26 37.25 3 0 7.69 -999 ? O2 GOL D2022 >GLU~D 169 13.50 37.74 37.25 14.42 37.05 35.47 13.96 37.39 36.36 2 0 11.11 -999 ? O3 SO4 D2009 >ASP~D 170 12.88 43.13 41.04 12.78 41.58 42.53 12.83 42.36 41.78 2 0 6.83 -999 ? O2 GOL D2022 >ILE~D 171 14.49 46.19 36.81 15.41 47.28 36.87 14.95 46.74 36.84 3 0 7.25 -999 ? O2 GOL D2022 >LYS~D 172 12.29 43.12 34.22 15.26 41.16 29.73 13.77 42.14 31.97 2 0 7.25 -999 ? O4 SO4 D2009 >ALA~D 173 8.97 42.13 35.89 8.81 41.33 37.17 8.89 41.73 36.53 2 0 9.49 -999 ? O4 SO4 D2009 >LEU~D 174 9.06 46.75 37.33 8.49 48.55 38.40 8.78 47.65 37.87 3 0 10.07 -999 ? O2 GOL D2022 >VAL~D 175 8.77 47.22 33.15 10.60 48.30 32.59 9.69 47.76 32.87 3 0 7.31 -999 ? O4 SO4 D2009 >GLY~D 176 7.80 44.23 30.98 7.33 44.85 31.23 7.56 44.54 31.11 1 0 -3.62 -999 ? O4 SO4 D2009s >PRO~D 177 3.98 44.23 33.06 4.75 44.93 31.07 4.36 44.58 32.06 3 0 6.22 -999 ? O4 SO4 D2009 >GLY~D 178 4.91 48.59 29.46 5.23 47.91 29.11 5.07 48.25 29.28 1 0 7.09 -999 ? O4 SO4 D2009 >VAL~D 179 6.85 47.26 26.46 8.70 46.04 26.20 7.77 46.65 26.33 3 0 -4.29 -999 ? O4 SO4 D2009s >GLY~D 180 4.96 48.25 23.31 4.74 48.49 24.03 4.85 48.37 23.67 1 0 5.86 -999 ? O3 SO4 D2002 >LEU~D 181 1.94 49.50 26.84 0.13 49.03 27.98 1.03 49.26 27.41 3 0 9.09 -999 ? O2 SO4 D2009 >ARG~D 182 -1.56 50.69 20.36 -2.40 52.84 18.32 -1.98 51.76 19.34 2 0 -4.19 -999 ? O4 SO4 D2002s >LEU~D 183 -1.29 56.80 24.82 0.35 58.19 25.44 -0.47 57.49 25.13 3 0 10.78 -999 ? O4 SO4 D2002 >ASP~D 184 -5.56 54.49 22.93 -4.67 53.39 21.30 -5.11 53.94 22.11 2 0 7.36 -999 ? O4 SO4 D2002 >ALA~D 185 -4.59 50.64 25.63 -3.32 49.83 25.85 -3.95 50.24 25.74 2 0 8.43 -999 ? O2 SO4 D2002 >PRO~D 186 -7.95 48.03 26.56 -6.80 49.60 27.63 -7.38 48.82 27.09 3 0 11.34 -999 ? O2 SO4 D2002 >ASN~D 187 -3.96 47.30 30.97 -2.53 46.82 29.47 -3.25 47.06 30.22 2 0 10.84 -999 ? O2 SO4 D2009 >PHE~D 188 -1.34 53.86 29.09 0.59 55.83 29.47 -0.38 54.85 29.28 3 0 12.86 -999 ? O4 SO4 D2002 >SER~D 189 -3.20 53.69 33.06 -4.93 54.54 34.53 -4.06 54.11 33.80 2 0 16.87 -999 ? O ACY B2017 >ASP~D 190 -3.47 49.32 35.16 -5.44 49.24 36.00 -4.45 49.28 35.58 2 0 17.14 -999 ? O2 SO4 D2009 >VAL~D 191 0.73 49.86 33.97 1.50 48.51 32.40 1.11 49.18 33.19 3 0 11.20 -999 ? O4 SO4 D2009 >PHE~D 192 1.25 56.05 33.45 1.99 58.83 33.56 1.62 57.44 33.51 3 0 16.11 -999 ? O3 SO4 C2001 >ASN~D 193 -0.64 53.58 38.18 -0.86 54.05 40.26 -0.75 53.81 39.22 2 0 17.14 -999 ? O3 SO4 C2001 >THR~D 194 2.59 50.52 38.58 2.03 48.37 38.47 2.31 49.44 38.52 2 0 13.70 -999 ? O4 SO4 D2009 >ILE~D 195 6.03 51.58 35.22 6.70 51.23 33.98 6.37 51.40 34.60 3 0 11.27 -999 ? O4 SO4 D2009 >LYS~D 196 5.79 55.00 38.13 4.41 60.07 39.71 5.10 57.54 38.92 2 0 12.60 -999 ? O3 SO4 C2001 >SER~D 197 5.31 53.94 41.79 2.91 53.91 41.80 4.11 53.92 41.79 2 0 15.73 -999 ? O2 GOL D2022 >GLY~D 198 7.79 51.10 41.48 8.05 51.79 41.19 7.92 51.44 41.33 1 0 10.25 -999 ? O2 GOL D2022 >LEU~D 199 10.95 53.71 38.90 11.26 53.01 36.85 11.10 53.36 37.88 3 0 10.49 -999 ? O2 GOL D2022 >ARG~D 200 13.83 52.11 45.71 15.45 49.57 45.26 14.64 50.84 45.49 2 0 -2.82 -999 ? C3 GOL D2022s >TYR~D 201 18.63 57.94 42.35 20.93 59.44 41.69 19.78 58.69 42.02 3 0 9.61 -999 ? O3 GOL D2022 >THR~D 202 19.13 53.34 41.45 19.55 52.58 43.44 19.34 52.96 42.45 2 0 -3.35 -999 ? O3 GOL D2022s >THR~D 203 16.76 51.06 39.58 15.26 50.35 40.94 16.01 50.71 40.26 2 0 -4.77 -999 ? O2 GOL D2022s >ALA~D 204 15.79 53.71 37.01 15.21 55.08 37.31 15.50 54.39 37.16 2 0 9.75 -999 ? O3 GOL D2022 >VAL~D 205 19.49 54.24 36.36 21.08 55.53 37.14 20.28 54.89 36.75 3 0 9.38 -999 ? O3 GOL D2022 >THR~D 206 19.95 50.46 36.06 20.14 48.83 37.51 20.05 49.65 36.78 2 0 6.83 -999 ? O3 GOL D2022 >LEU~D 207 15.67 50.77 33.75 13.98 50.28 32.48 14.82 50.53 33.11 3 0 11.44 -999 ? O4 SO4 D2009 >LEU~D 208 18.86 54.66 32.25 19.38 56.57 31.36 19.12 55.62 31.80 3 0 13.29 -999 ? O ACY A2018 >LEU~D 209 23.00 51.49 32.13 24.22 53.07 33.11 23.61 52.28 32.62 3 0 12.81 -999 ? O3 GOL D2022 >ALA~D 210 20.45 48.25 30.21 19.44 47.50 31.09 19.95 47.88 30.65 2 0 12.46 -999 ? O4 SO4 D2009 >TYR~D 211 16.59 51.57 26.56 15.25 52.63 24.35 15.92 52.10 25.45 3 0 8.80 -999 ? O ACY A2018 >PHE~D 212 20.48 54.47 26.07 18.54 56.43 25.61 19.51 55.45 25.84 3 0 8.05 -999 ? O ACY A2018 >ALA~D 213 23.46 49.11 26.10 23.98 48.48 27.37 23.72 48.79 26.74 2 0 15.03 -999 ? O ACY A2018 >ALA~D 214 20.99 46.85 24.26 20.05 46.01 25.10 20.52 46.43 24.68 2 0 12.24 -999 ? O1 SO4 D2009 >ILE~D 215 18.90 50.50 21.63 18.76 51.76 22.23 18.83 51.13 21.93 3 0 8.12 -999 ? O ACY A2018 >GLY~D 216 19.98 48.09 18.00 19.68 47.53 18.58 19.83 47.81 18.29 1 0 10.94 -999 ? O ACY A2018 >GLU~E 3 26.91 51.18 57.10 26.65 52.68 55.64 26.78 51.93 56.37 2 0 14.11 -999 ? O3 GOL D2022 >ILE~E 4 24.75 51.20 60.77 24.55 52.54 60.62 24.65 51.87 60.70 3 0 17.14 -999 ? O1 GOL D2022 >ASN~E 5 21.90 46.46 60.35 22.61 45.50 62.11 22.25 45.98 61.23 2 0 16.72 -999 ? O1 GOL D2022 >ILE~E 6 17.08 48.69 61.51 15.61 48.43 61.47 16.34 48.56 61.49 3 0 15.17 -999 ? O1 GOL D2022 >TYR~E 7 18.22 43.58 63.38 16.54 42.25 61.56 17.38 42.92 62.47 3 0 16.40 -999 ? O1 GOL D2022 >GLN~E 8 23.68 44.64 65.90 25.29 43.60 64.96 24.49 44.12 65.43 2 0 20.56 -999 ? O1 GOL D2022 >ASN~E 9 23.02 50.90 64.24 24.88 49.79 64.34 23.95 50.35 64.29 2 0 19.91 -999 ? O1 GOL D2022 >PRO~E 10 18.49 50.72 67.90 18.94 51.16 65.75 18.72 50.94 66.82 3 0 20.93 -999 ? O1 GOL D2022 >GLY~E 11 18.97 55.10 66.41 19.23 54.68 65.79 19.10 54.89 66.10 1 0 21.85 -999 ? O1 GOL D2022 >GLN~E 12 23.77 55.72 64.03 25.23 56.69 62.81 24.50 56.20 63.42 2 0 20.91 -999 ? C3 GOL D2022 >SER~E 13 19.12 53.72 61.06 20.01 51.52 61.25 19.57 52.62 61.15 2 0 15.96 -999 ? O1 GOL D2022 >LEU~E 14 15.07 55.22 63.32 13.74 53.45 63.69 14.40 54.33 63.51 3 0 18.92 -999 ? O1 GOL D2022 >ALA~E 15 17.74 58.85 62.30 18.93 59.26 63.18 18.33 59.06 62.74 2 0 21.17 -999 ? O1 GOL D2022 >ASN~E 16 19.82 57.23 58.22 21.91 57.40 58.69 20.86 57.32 58.45 2 0 16.79 -999 ? O3 GOL D2022 >ILE~E 17 14.40 56.58 57.87 13.72 55.44 57.76 14.06 56.01 57.82 3 0 15.08 -999 ? O1 GOL D2022 >TYR~E 18 12.34 60.04 61.05 10.00 58.53 61.50 11.17 59.28 61.27 3 0 20.38 -999 ? O1 GOL D2022 >LYS~E 19 16.97 62.96 58.18 23.26 63.65 57.99 20.11 63.31 58.09 2 0 19.42 -999 ? O3 SO4 C2004 >GLY~E 20 15.73 61.94 54.75 15.30 62.31 55.36 15.52 62.12 55.06 1 0 16.73 -999 ? O3 GOL D2022 >PHE~E 21 10.72 60.84 56.13 9.94 58.17 55.66 10.33 59.51 55.89 3 0 17.31 -999 ? C3 GOL D2022 >ALA~E 22 13.27 66.23 56.93 14.08 66.39 58.22 13.67 66.31 57.57 2 0 19.12 -999 ? O3 SO4 C2004 >ARG~E 23 18.98 67.15 52.56 20.59 66.63 55.14 19.78 66.89 53.85 2 0 15.78 -999 ? O3 SO4 C2004 >GLN~E 24 12.08 64.13 51.72 10.64 62.59 51.49 11.36 63.36 51.60 2 0 17.16 -999 ? C3 GOL D2022 >CSS~E 25 10.18 68.55 53.73 8.97 66.70 55.49 9.57 67.63 54.61 2 0 16.77 -999 ? O1 SO4 C2001 >ASN~E 26 11.94 72.18 55.44 12.55 74.20 55.71 12.24 73.19 55.57 2 0 13.66 -999 ? O3 SO4 C2004 >PRO~E 27 15.53 72.38 51.12 15.47 71.63 53.26 15.50 72.01 52.19 3 0 12.11 -999 ? O3 SO4 C2004 >GLY~E 28 16.53 74.66 55.44 16.26 73.92 55.70 16.40 74.29 55.57 1 0 10.57 -999 ? O3 SO4 C2004 >PHE~E 29 14.18 70.86 59.82 13.73 69.77 62.38 13.96 70.31 61.10 3 0 17.84 -999 ? O3 SO4 C2004 >VAL~E 30 18.35 72.16 60.94 19.62 73.69 61.84 18.98 72.93 61.39 3 0 14.47 -999 ? O3 SO4 C2004 >PHE~E 31 17.98 65.92 61.06 17.17 63.35 61.90 17.58 64.63 61.48 3 0 20.86 -999 ? O3 SO4 C2004 >PRO~E 32 16.81 67.43 65.70 18.82 67.60 64.69 17.81 67.51 65.20 3 0 20.98 -999 ? O3 SO4 C2004 >GLU~E 33 22.74 62.85 62.96 23.66 62.65 61.06 23.20 62.75 62.01 2 0 21.69 -999 ? O3 SO4 C2004 >ALA~E 34 22.96 63.69 67.61 23.99 64.61 68.30 23.48 64.15 67.96 2 0 24.66 -999 ? O3 SO4 C2004 >GLN~E 35 19.75 66.16 70.87 20.64 67.68 69.65 20.19 66.92 70.26 2 0 23.82 -999 ? O3 SO4 C2004 >THR~E 36 17.75 61.61 67.47 16.75 62.28 65.59 17.25 61.95 66.53 2 0 24.82 -999 ? O1 GOL D2022 >ILE~E 37 21.90 59.02 66.81 23.03 58.72 65.97 22.46 58.87 66.39 3 0 24.16 -999 ? O1 GOL D2022 >GLU~E 38 22.01 59.76 73.11 22.42 61.37 74.40 22.22 60.56 73.76 2 0 31.35 -999 ? O3 SO4 C2004 >ALA~E 39 16.93 58.97 71.83 15.92 60.07 71.43 16.43 59.52 71.63 2 0 28.45 -999 ? O1 GOL D2022 >TRP~E 40 13.46 57.29 68.67 13.06 59.10 65.15 13.26 58.19 66.91 3 0 23.84 -999 ? O1 GOL D2022 >ASP~E 41 20.50 54.60 70.88 21.60 54.15 69.14 21.05 54.38 70.01 2 0 24.43 -999 ? O1 GOL D2022 >ILE~E 42 16.55 55.29 74.90 16.10 56.29 75.85 16.32 55.79 75.38 3 0 30.38 -999 ? O1 GOL D2022 >PRO~E 43 14.02 52.11 72.90 15.88 51.65 74.08 14.95 51.88 73.49 3 0 27.62 -999 ? O1 GOL D2022 >LEU~E 44 19.23 49.00 71.50 20.24 47.30 70.51 19.74 48.15 71.01 3 0 24.77 -999 ? O1 GOL D2022 >ARG~E 45 22.50 54.05 76.29 22.44 57.11 75.82 22.47 55.58 76.05 2 0 31.74 -999 ? O1 GOL D2022 >LEU~E 46 17.24 50.16 78.56 16.55 51.93 79.54 16.90 51.05 79.05 3 0 32.90 -999 ? O1 GOL D2022 >HIS~E 47 15.85 46.17 77.64 14.70 46.36 79.38 15.27 46.27 78.51 3 0 32.08 -999 ? O1 GOL D2022 >PRO~E 48 22.52 45.34 76.90 20.88 45.23 75.37 21.70 45.28 76.13 3 0 30.10 -999 ? O1 GOL D2022 >GLU~E 49 19.51 41.24 77.69 18.18 42.85 77.87 18.85 42.04 77.78 2 0 31.64 -999 ? O1 GOL D2022 >PHE~E 50 15.99 44.13 72.86 13.98 45.17 74.50 14.99 44.65 73.68 3 0 27.33 -999 ? O1 GOL D2022 >ILE~E 51 21.42 42.22 69.35 20.86 41.94 68.02 21.14 42.08 68.68 3 0 23.06 -999 ? O1 GOL D2022 >PRO~E 52 20.46 37.01 71.40 21.80 38.76 71.89 21.13 37.88 71.65 3 0 26.95 -999 ? O1 GOL D2022 >GLY~E 53 26.01 38.56 72.00 25.46 38.88 71.50 25.74 38.72 71.75 1 0 28.28 -999 ? O1 GOL D2022 >GLY~E 54 25.72 40.60 68.78 25.44 39.86 68.86 25.58 40.23 68.82 1 0 24.75 -999 ? O1 GOL D2022 >ASP~E 55 24.05 36.38 67.40 23.57 34.89 65.96 23.81 35.64 66.68 2 0 23.67 -999 ? O1 GOL D2022 >ILE~E 56 21.34 40.68 63.84 22.05 41.44 62.81 21.69 41.06 63.32 3 0 18.37 -999 ? O1 GOL D2022 >SER~E 57 19.81 36.12 63.77 21.22 34.13 63.71 20.51 35.12 63.74 2 0 21.65 -999 ? O1 GOL D2022 >LYS~E 58 19.10 35.43 67.46 22.01 31.07 67.48 20.55 33.25 67.47 2 0 26.57 -999 ? O1 GOL D2022 >ALA~E 59 17.36 38.83 67.77 17.13 39.82 66.63 17.24 39.32 67.20 2 0 21.23 -999 ? O1 GOL D2022 >ASP~E 60 14.46 40.22 71.31 12.68 40.30 72.43 13.57 40.26 71.87 2 0 26.99 -999 ? O1 GOL D2022 >GLN~E 61 11.14 36.27 66.74 11.08 36.98 64.72 11.11 36.63 65.73 2 0 21.33 -999 ? O1 GOL D2022 >GLN~E 62 8.14 42.76 71.36 6.25 43.54 70.63 7.19 43.15 71.00 2 0 26.51 -999 ? O1 GOL D2022 >TYR~E 63 14.55 44.64 69.37 16.52 46.44 68.47 15.53 45.54 68.92 3 0 22.50 -999 ? O1 GOL D2022 >SER~E 64 12.39 42.77 65.54 14.04 41.02 65.32 13.22 41.89 65.43 2 0 19.80 -999 ? O1 GOL D2022 >THR~E 65 8.61 43.19 65.14 6.88 42.00 65.60 7.75 42.60 65.37 2 0 21.99 -999 ? O1 GOL D2022 >LEU~E 66 9.39 47.11 67.96 8.21 47.43 69.75 8.80 47.27 68.86 3 0 23.78 -999 ? O1 GOL D2022 >LEU~E 67 12.96 46.83 63.97 14.59 47.45 65.33 13.77 47.14 64.65 3 0 18.44 -999 ? O1 GOL D2022 >ALA~E 68 9.48 45.93 61.10 9.01 44.50 60.93 9.24 45.22 61.01 2 0 16.53 -999 ? O1 GOL D2022 >GLN~E 69 5.18 47.18 64.21 4.43 47.51 66.22 4.80 47.34 65.22 2 0 23.32 -999 ? O1 GOL D2022 >GLU~E 70 9.81 51.90 64.23 8.79 53.76 64.49 9.30 52.83 64.36 2 0 21.02 -999 ? O1 GOL D2022 >ILE~E 71 10.68 48.99 58.07 11.80 48.25 57.47 11.24 48.62 57.77 3 0 12.77 -999 ? O1 GOL D2022 >ALA~E 72 6.27 49.68 57.48 5.35 48.61 58.10 5.81 49.14 57.79 2 0 16.44 -999 ? O1 GOL D2022 >ASN~E 73 5.49 53.53 60.39 4.74 55.50 60.66 5.12 54.51 60.52 2 0 20.68 -999 ? O1 GOL D2022 >GLY~E 74 8.15 54.64 56.87 7.50 54.17 56.62 7.83 54.41 56.74 1 0 15.79 -999 ? O1 GOL D2022 >VAL~E 75 6.63 53.07 53.76 6.75 51.09 52.74 6.69 52.08 53.25 3 0 13.39 -999 ? O1 GOL D2022 >THR~E 76 3.20 54.52 54.74 1.51 53.88 56.04 2.35 54.20 55.39 2 0 19.49 -999 ? O1 GOL D2022 >ILE~E 77 5.97 58.32 56.20 6.60 59.03 57.23 6.29 58.68 56.72 3 0 19.09 -999 ? O1 GOL D2022 >GLY~E 78 6.34 57.79 51.74 5.54 57.76 51.95 5.94 57.77 51.85 1 0 16.28 -999 ? O1 GOL D2022 >PHE~E 79 2.51 54.85 49.64 3.40 52.51 48.32 2.96 53.68 48.98 3 0 15.79 -999 ? O1 GOL D2022 >ARG~E 80 -0.77 59.37 55.36 0.06 60.83 57.93 -0.36 60.10 56.65 2 0 18.98 -999 ? O4 SO4 C2001 >MET?E 81 4.05 62.52 51.24 6.89 63.72 53.11 5.47 63.12 52.18 2 0 15.40 -999 ? O1 SO4 C2001 >VAL~E 82 2.33 62.53 47.83 2.15 60.47 46.98 2.24 61.50 47.40 3 0 11.88 -999 ? O3 SO4 C2001 >ASN~E 83 -2.31 62.96 49.13 -3.35 62.56 47.30 -2.83 62.76 48.21 2 0 10.57 -999 ? O3 SO4 C2001 >GLU~E 84 -2.33 63.29 53.36 -2.80 62.05 55.04 -2.56 62.67 54.20 2 0 15.79 -999 ? O4 SO4 C2001 >LYS~E 85 3.03 66.44 52.39 8.47 68.29 49.60 5.75 67.37 50.99 2 0 11.86 -999 ? O1 SO4 C2001 >GLU~E 86 1.69 72.08 54.49 1.21 72.26 56.54 1.45 72.17 55.51 2 0 13.84 -999 ? O1 SO4 C2001 >ARG~E 87 -2.12 66.16 59.33 -2.14 64.85 62.11 -2.13 65.51 60.72 2 0 20.44 -999 ? O4 SO4 C2001 >VAL~E 88 3.08 64.97 57.46 3.37 63.09 56.39 3.22 64.03 56.93 3 0 16.93 -999 ? O1 SO4 C2001 >CSS~E 89 6.07 67.36 57.40 7.12 67.24 54.83 6.60 67.30 56.12 2 0 15.11 -999 ? O1 SO4 C2001 >ASN~E 90 4.46 71.42 58.91 5.73 71.72 57.18 5.10 71.57 58.04 2 0 15.60 -999 ? O1 SO4 C2001 >VAL~E 91 2.41 68.44 62.12 0.19 68.56 62.13 1.30 68.50 62.12 3 0 19.77 -999 ? O4 SO4 C2001 >GLU~E 92 3.03 62.81 61.52 1.03 62.84 61.01 2.03 62.83 61.26 2 0 20.59 -999 ? O4 SO4 C2001 >ILE~E 93 8.24 64.24 59.97 8.79 63.32 59.01 8.51 63.78 59.49 3 0 20.84 -999 ? O1 SO4 C2001 >LEU~E 94 9.29 69.30 61.12 10.36 69.49 59.16 9.83 69.40 60.14 3 0 20.25 -999 ? O3 SO4 C2004 >PRO~E 95 5.63 69.32 64.17 7.70 68.69 64.73 6.67 69.00 64.45 3 0 23.02 -999 ? O1 SO4 C2001 >LEU~E 96 8.17 64.02 65.96 8.86 62.00 66.44 8.52 63.01 66.20 3 0 26.79 -999 ? O1 SO4 C2001 >LEU~E 97 12.73 65.98 64.41 13.14 64.39 62.93 12.94 65.18 63.67 3 0 23.24 -999 ? O3 SO4 C2004 >THR~E 98 12.57 69.31 67.30 11.54 70.86 66.13 12.06 70.08 66.72 2 0 22.09 -999 ? O3 SO4 C2004 >SER~E 99 10.53 68.57 70.39 8.75 67.01 70.09 9.64 67.79 70.24 2 0 22.88 -999 ? O1 SO4 H2008 >MET?E 100 12.20 65.23 71.18 12.42 61.11 70.02 12.31 63.17 70.60 2 0 27.77 -999 ? O1 SO4 H2008 >ALA~E 101 15.65 66.86 70.81 16.21 67.50 69.52 15.93 67.18 70.16 2 0 24.61 -999 ? O3 SO4 C2004 >GLN~E 102 12.32 70.76 73.74 11.93 72.42 75.07 12.12 71.59 74.40 2 0 19.79 -999 ? O1 SO4 H2008 >ASN~E 103 12.14 66.22 75.49 10.20 67.17 75.44 11.17 66.70 75.46 2 0 20.05 -999 ? O1 SO4 H2008 >LEU~E 104 17.06 64.37 74.40 18.87 63.14 74.77 17.96 63.75 74.58 3 0 27.64 -999 ? O1 SO4 H2008 >ASP~E 105 18.69 69.43 74.93 19.71 68.95 73.09 19.20 69.19 74.01 2 0 26.13 -999 ? O3 SO4 C2004 >ARG~E 106 13.19 71.29 78.14 12.03 71.87 80.93 12.61 71.58 79.54 2 0 17.04 -999 ? O1 SO4 H2008 >ILE~E 107 16.41 64.58 79.96 15.66 63.45 79.96 16.03 64.01 79.96 3 0 23.92 -999 ? O1 SO4 H2008 >LYS~E 108 20.73 65.95 79.96 23.93 64.53 75.75 22.33 65.24 77.86 2 0 30.55 -999 ? O3 SO4 C2004 >ALA~E 109 21.13 69.48 81.41 20.58 70.79 80.83 20.85 70.13 81.12 2 0 25.20 -999 ? O1 SO4 H2008 >ARG~E 110 16.83 70.50 84.80 17.99 73.23 85.51 17.41 71.87 85.15 2 0 21.43 -999 ? O1 SO4 H2008 >PHE~E 111 18.35 63.91 85.53 16.11 64.24 87.10 17.23 64.07 86.32 3 0 23.77 -999 ? O1 SO4 H2008 >GLY~E 112 23.93 64.68 83.12 23.25 64.21 83.01 23.59 64.45 83.07 1 0 29.75 -999 ? O1 SO4 H2008 >SER~E 113 25.12 61.44 81.51 27.34 61.26 82.49 26.23 61.35 82.00 2 0 34.33 -999 ? O1 SO4 H2008 >GLY~E 114 23.29 59.59 84.31 22.89 60.01 83.78 23.09 59.80 84.05 1 0 31.40 -999 ? O1 SO4 H2008 >TYR~E 115 19.74 60.75 80.35 20.22 59.94 77.73 19.98 60.35 79.04 3 0 29.27 -999 ? O1 SO4 H2008 >LEU~E 116 19.98 55.54 80.97 20.29 55.49 78.83 20.13 55.51 79.90 3 0 32.06 -999 ? O1 SO4 H2008 >ASP~E 117 19.56 56.37 86.53 21.47 55.53 86.65 20.52 55.95 86.59 2 0 32.20 -999 ? O1 SO4 H2008 >ARG~E 118 15.57 60.32 86.87 16.58 58.72 89.31 16.08 59.52 88.09 2 0 26.49 -999 ? O1 SO4 H2008 >PHE~E 119 14.57 56.13 80.87 14.83 58.66 79.73 14.70 57.40 80.30 3 0 26.91 -999 ? O1 SO4 H2008 >LYS~E 120 15.46 51.76 84.89 20.49 51.64 83.66 17.98 51.70 84.27 2 0 34.34 -999 ? O1 SO4 H2008 >GLY~E 121 13.71 49.01 86.82 13.35 49.49 86.26 13.53 49.25 86.54 1 0 31.68 -999 ? O3 SO4 H2008 >SER~E 122 10.29 49.33 85.21 8.66 50.97 84.46 9.48 50.15 84.83 2 0 27.39 -999 ? O3 SO4 H2008 >PRO~E 123 6.51 47.30 85.75 8.49 46.80 84.89 7.50 47.05 85.32 3 0 30.28 -999 ? O3 SO4 H2008 >ASN~E 124 7.34 48.40 80.44 5.28 48.70 80.91 6.31 48.55 80.67 2 0 28.50 -999 ? O3 SO4 H2008 >VAL~E 125 10.70 45.48 78.82 11.36 43.38 78.77 11.03 44.43 78.79 3 0 32.89 -999 ? O1 GOL D2022 >TYR~E 126 9.35 44.82 74.49 10.39 42.22 74.43 9.87 43.52 74.46 3 0 28.97 -999 ? O1 GOL D2022 >PRO~E 127 10.60 50.45 72.82 9.46 50.17 74.77 10.03 50.31 73.80 3 0 28.41 -999 ? O1 GOL D2022 >THR~E 128 5.77 50.38 73.44 6.15 49.59 71.48 5.96 49.98 72.46 2 0 27.35 -999 ? O1 GOL D2022 >ASP~E 129 5.49 47.52 77.43 6.24 45.67 76.70 5.86 46.60 77.06 2 0 32.02 -999 ? O1 GOL D2022 >VAL^E 130 1.39 49.38 78.11 -0.15 50.56 77.07 0.62 49.97 77.59 3 0 26.93 -999 ? O3 SO4 H2008 >GLY^E 131 0.70 47.92 81.52 0.61 48.73 81.50 0.66 48.32 81.51 1 0 27.81 -999 ? O3 SO4 H2008 >PHE^E 132 -2.65 47.24 84.80 -4.62 46.11 83.16 -3.64 46.68 83.98 3 0 28.10 -999 ? O3 SO4 H2008 >SER~E 133 0.59 51.37 87.45 -1.24 52.81 88.04 -0.33 52.09 87.74 2 0 22.12 -999 ? O3 SO4 H2008 >THR~E 134 1.12 49.90 90.82 2.89 48.52 90.87 2.00 49.21 90.84 2 0 27.51 -999 ? O3 SO4 H2008 >ASP~E 135 -0.44 50.33 95.49 -0.05 48.28 96.04 -0.24 49.31 95.76 2 0 28.26 -999 ? O3 SO4 H2008 >ALA~E 136 3.40 51.70 97.01 3.16 52.17 98.42 3.28 51.93 97.71 2 0 26.46 -999 ? O3 SO4 H2008 >SER~E 137 4.10 47.97 97.51 1.98 46.98 98.12 3.04 47.48 97.82 2 0 30.58 -999 ? O3 SO4 H2008 >GLY~E 138 4.19 47.04 93.81 3.49 46.99 94.21 3.84 47.01 94.01 1 0 29.83 -999 ? O3 SO4 H2008 >GLY~E 139 0.60 45.74 93.66 0.77 46.48 93.38 0.68 46.11 93.52 1 0 30.13 -999 ? O3 SO4 H2008 >ILE~E 140 -2.40 45.70 89.86 -2.36 45.51 88.38 -2.38 45.60 89.12 3 0 29.18 -999 ? O3 SO4 H2008 >SER~E 141 -5.47 47.80 92.70 -4.88 49.91 93.74 -5.17 48.85 93.22 2 0 25.59 -999 ? O3 SO4 H2008 >GLN~E 142 -10.15 49.65 93.61 -10.39 47.87 94.77 -10.27 48.76 94.19 2 0 28.36 -999 ? O3 SO4 H2008 >GLU~E 143 -7.13 53.59 94.35 -7.85 55.56 93.97 -7.49 54.58 94.16 2 0 20.48 -999 ? O3 SO4 H2008 >SER~E 144 -4.16 51.71 89.27 -2.89 49.84 90.10 -3.53 50.77 89.69 2 0 25.04 -999 ? O3 SO4 H2008 >GLY~E 145 -4.16 53.24 85.81 -3.47 52.74 85.97 -3.82 52.99 85.89 1 0 21.40 -999 ? O3 SO4 H2008 >LEU^E 146 -2.26 53.73 81.43 -3.95 53.15 80.15 -3.10 53.44 80.79 3 0 22.11 -999 ? O3 SO4 H2008 >LEU^E 147 2.52 51.77 83.97 4.63 52.45 84.27 3.57 52.11 84.12 3 0 24.22 -999 ? O3 SO4 H2008 >VAL^E 148 3.36 53.04 79.46 2.31 54.50 78.09 2.83 53.77 78.77 3 0 23.70 -999 ? O3 SO4 H2008 >SER~E 149 6.88 52.46 78.19 8.46 53.94 76.99 7.67 53.20 77.59 2 0 26.57 -999 ? O3 SO4 H2008 >TYR~E 150 11.60 52.12 79.07 12.36 50.22 77.14 11.98 51.17 78.10 3 0 30.24 -999 ? O3 SO4 H2008 >GLY~E 151 7.88 54.56 83.49 7.58 54.80 82.77 7.73 54.68 83.13 1 0 24.06 -999 ? O3 SO4 H2008 >VAL^E 152 5.38 56.91 81.89 5.32 58.02 80.00 5.35 57.47 80.95 3 0 20.88 -999 ? O3 SO4 H2008 >ASN^E 153 3.16 56.72 86.19 1.69 55.84 87.50 2.42 56.28 86.85 2 0 19.90 -999 ? O3 SO4 H2008 >LEU~E 154 -1.01 57.81 81.87 -0.28 58.12 79.81 -0.64 57.97 80.84 3 0 18.24 -999 ? O3 SO4 H2008 >ARG~E 155 -4.74 56.50 88.23 -6.73 57.82 90.17 -5.73 57.16 89.20 2 0 17.16 -999 ? O3 SO4 H2008 >THR~E 156 -0.40 59.54 88.53 1.34 58.90 89.71 0.47 59.22 89.12 2 0 17.13 -999 ? O3 SO4 H2008 >LEU~E 157 0.48 62.04 84.47 1.78 62.94 82.98 1.13 62.49 83.73 3 0 13.93 -999 ? O3 SO4 H2008 >THR~E 158 -0.96 65.75 87.02 -0.48 66.96 88.75 -0.72 66.35 87.89 2 0 9.04 -999 ? O3 SO4 H2008 >PRO~E 159 -4.86 67.74 86.22 -2.83 67.54 85.21 -3.84 67.64 85.72 3 0 7.15 -999 ? O3 SO4 H2008 >GLY~E 160 -0.10 70.44 85.43 -0.09 69.69 85.09 -0.09 70.06 85.26 1 0 6.59 -999 ? O3 SO4 H2008 >THR~E 161 2.70 68.05 84.44 3.98 66.66 85.46 3.34 67.36 84.95 2 0 12.06 -999 ? O3 SO4 H2008 >TRP~E 162 -2.26 67.03 79.37 -0.57 64.14 77.25 -1.42 65.58 78.31 3 0 12.99 -999 ? O3 SO4 H2008 >GLN~E 163 -1.01 72.83 80.26 -1.94 74.27 81.49 -1.47 73.55 80.88 2 0 5.94 -999 ? O2 SO4 H2008 >ALA~E 164 4.03 71.18 80.84 4.73 71.13 82.21 4.38 71.15 81.52 2 0 10.70 -999 ? O1 SO4 H2008 >MET?E 165 4.86 68.27 78.41 3.70 64.48 80.24 4.28 66.38 79.33 2 0 14.93 -999 ? O3 SO4 H2008 >THR~E 166 6.22 69.15 74.95 7.71 70.69 74.56 6.96 69.92 74.76 2 0 17.65 -999 ? O1 SO4 H2008 >LEU~E 167 3.67 65.79 73.11 3.96 64.04 74.29 3.81 64.92 73.70 3 0 18.63 -999 ? O3 SO4 H2008 >PRO~E 168 5.26 65.02 68.59 3.87 66.58 69.45 4.57 65.80 69.02 3 0 22.15 -999 ? O3 SO4 H2008 >GLU~E 169 -0.72 69.33 68.72 -0.99 69.62 70.81 -0.86 69.47 69.77 2 0 17.19 -999 ? O2 SO4 H2008 >ASP~E 170 -0.57 62.59 66.14 -1.32 63.50 64.38 -0.94 63.04 65.26 2 0 23.08 -999 ? O4 SO4 C2001 >ILE~E 171 2.38 61.82 70.72 3.64 61.09 70.72 3.01 61.45 70.72 3 0 22.37 -999 ? O3 SO4 H2008 >LYS~E 172 -1.00 64.32 72.88 0.42 68.96 76.77 -0.29 66.64 74.82 2 0 12.84 -999 ? O3 SO4 H2008 >ALA~E 173 -4.29 63.21 71.24 -4.70 63.45 69.76 -4.49 63.33 70.50 2 0 20.50 -999 ? O3 SO4 H2008 >LEU~E 174 -2.33 58.73 70.92 -2.01 56.59 70.61 -2.17 57.66 70.77 3 0 23.60 -999 ? O3 SO4 H2008 >VAL~E 175 -2.36 59.65 75.19 -0.33 59.19 75.82 -1.35 59.42 75.50 3 0 19.36 -999 ? O3 SO4 H2008 >GLY~E 176 -4.31 62.54 76.72 -4.52 61.79 76.65 -4.41 62.17 76.68 1 0 15.83 -999 ? O3 SO4 H2008 >PRO~E 177 -7.82 60.49 75.12 -6.89 60.78 77.14 -7.36 60.64 76.13 3 0 17.82 -999 ? O3 SO4 H2008 >GLY~E 178 -5.35 58.11 79.66 -5.33 58.89 79.74 -5.34 58.50 79.70 1 0 18.03 -999 ? O3 SO4 H2008 >VAL~E 179 -4.00 60.92 81.90 -3.04 62.88 81.53 -3.52 61.90 81.71 3 0 13.81 -999 ? O3 SO4 H2008 >GLY~E 180 -5.27 60.41 85.46 -5.39 59.87 84.86 -5.33 60.14 85.16 1 0 14.26 -999 ? O3 SO4 H2008 >LEU~E 181 -7.67 57.15 82.79 -9.56 56.91 81.74 -8.61 57.03 82.27 3 0 18.53 -999 ? O3 SO4 H2008 >ARG~E 182 -9.61 54.60 90.32 -11.82 55.81 92.02 -10.71 55.20 91.17 2 0 20.62 -999 ? O3 SO4 H2008 >LEU~E 183 -7.80 50.08 85.98 -7.82 48.72 87.65 -7.81 49.40 86.82 3 0 25.34 -999 ? O3 SO4 H2008 >ASP~E 184 -12.89 50.83 88.25 -12.49 52.47 89.57 -12.69 51.65 88.91 2 0 23.51 -999 ? O3 SO4 H2008 >ALA~E 185 -13.26 54.07 84.56 -12.29 55.14 84.08 -12.77 54.61 84.32 2 0 20.97 -999 ? O3 SO4 H2008 >PRO~E 186 -17.27 55.08 83.27 -15.63 53.75 82.52 -16.45 54.42 82.90 3 0 23.56 -999 ? O3 SO4 H2008 >ASN~E 187 -13.75 55.53 78.38 -12.99 57.10 79.61 -13.37 56.31 78.99 2 0 20.60 -999 ? O3 SO4 H2008 >PHE~E 188 -8.76 51.79 82.14 -6.20 50.78 82.54 -7.48 51.28 82.34 3 0 23.89 -999 ? O3 SO4 H2008 >SER~E 189 -10.52 49.83 78.31 -11.55 47.79 77.49 -11.04 48.81 77.90 2 0 29.17 -999 ? O3 SO4 H2008 >ASP~E 190 -12.22 53.00 74.98 -13.99 52.10 74.32 -13.10 52.55 74.65 2 0 27.33 -999 ? O3 SO4 H2008 >VAL~E 191 -8.12 54.16 76.15 -7.88 55.99 77.31 -8.00 55.08 76.73 3 0 22.24 -999 ? O3 SO4 H2008 >PHE~E 192 -5.02 49.09 78.29 -2.94 47.29 78.84 -3.98 48.19 78.57 3 0 27.72 -999 ? O3 SO4 H2008 >ASN~E 193 -8.24 49.22 73.29 -8.46 47.92 71.61 -8.35 48.57 72.45 2 0 30.97 -999 ? O3 SO4 H2008 >THR~E 194 -6.06 52.88 71.68 -7.33 54.55 71.16 -6.70 53.72 71.42 2 0 25.62 -999 ? O3 SO4 H2008 >ILE~E 195 -2.31 54.06 74.62 -2.05 54.90 75.62 -2.18 54.48 75.12 3 0 23.50 -999 ? O3 SO4 H2008 >LYS~E 196 -1.48 50.00 72.91 1.00 45.82 73.64 -0.24 47.91 73.27 2 0 31.42 -999 ? O1 GOL D2022 >SER~E 197 -2.34 49.87 69.17 -4.31 48.47 69.31 -3.33 49.17 69.24 2 0 31.14 -999 ? O1 GOL D2022 >GLY~E 198 -1.36 53.49 68.48 -0.85 53.00 68.82 -1.11 53.25 68.65 1 0 28.28 -999 ? O3 SO4 H2008 >LEU~E 199 2.60 53.40 71.35 2.69 54.72 73.07 2.64 54.06 72.21 3 0 26.40 -999 ? O3 SO4 H2008 >ARG~E 200 4.29 53.32 64.27 4.97 56.32 63.99 4.63 54.82 64.13 2 0 23.32 -999 ? O1 GOL D2022 >TYR~E 201 11.48 51.51 68.49 14.18 51.47 69.28 12.83 51.49 68.88 3 0 23.31 -999 ? O1 GOL D2022 >THR~E 202 9.75 55.85 67.75 10.00 56.79 65.77 9.88 56.32 66.76 2 0 22.91 -999 ? O1 GOL D2022 >THR~E 203 6.77 57.62 69.34 5.22 57.24 67.89 6.00 57.43 68.61 2 0 26.62 -999 ? O1 GOL D2022 >ALA~E 204 6.92 55.74 72.61 6.91 54.22 72.79 6.91 54.98 72.70 2 0 27.52 -999 ? O3 SO4 H2008 >VAL~E 205 10.45 57.15 73.05 12.49 56.68 72.38 11.47 56.92 72.71 3 0 28.04 -999 ? O3 SO4 H2008 >THR~E 206 9.07 60.60 72.14 8.51 61.63 70.32 8.79 61.11 71.23 2 0 25.04 -999 ? O3 SO4 H2008 >LEU~E 207 5.31 59.22 74.92 3.59 59.05 76.25 4.45 59.14 75.59 3 0 21.38 -999 ? O3 SO4 H2008 >LEU~E 208 10.03 57.75 77.10 11.19 56.49 78.42 10.61 57.12 77.76 3 0 25.16 -999 ? O3 SO4 H2008 >LEU~E 209 12.23 62.14 75.64 14.17 61.21 75.32 13.20 61.67 75.48 3 0 24.91 -999 ? O1 SO4 H2008 >ALA~E 210 8.53 64.38 77.10 7.27 64.45 76.21 7.90 64.41 76.65 2 0 19.20 -999 ? O3 SO4 H2008 >TYR~E 211 6.53 60.99 81.91 5.86 60.01 84.43 6.19 60.50 83.17 3 0 18.38 -999 ? O3 SO4 H2008 >PHE~E 212 11.41 60.29 82.69 10.48 58.05 84.09 10.95 59.17 83.39 3 0 22.45 -999 ? O3 SO4 H2008 >ALA~E 213 11.71 66.17 80.81 11.74 66.64 79.34 11.73 66.40 80.07 2 0 19.44 -999 ? O1 SO4 H2008 >ALA~E 214 8.56 67.52 82.54 7.18 67.34 81.89 7.87 67.43 82.22 2 0 14.69 -999 ? O1 SO4 H2008 >ILE~E 215 8.01 64.10 86.03 8.16 62.82 85.95 8.09 63.46 85.99 3 0 17.09 -999 ? O1 SO4 H2008 >GLY~E 216 8.85 67.41 89.03 8.82 67.72 88.25 8.84 67.57 88.64 1 0 15.02 -999 ? O1 SO4 H2008 >ALA~F 2 5.15 43.35 -14.16 6.67 43.38 -14.46 5.91 43.36 -14.31 2 0 25.91 -999 ? O ACY F2016 >GLU~F 3 7.34 39.39 -11.91 6.87 37.31 -11.79 7.11 38.35 -11.85 2 0 26.14 -999 ? O ACY F2016 >ILE~F 4 3.36 44.71 -9.17 3.78 45.89 -9.74 3.57 45.30 -9.45 3 0 20.07 -999 ? O ACY F2016 >ASN~F 5 -1.07 41.67 -8.05 -0.84 41.20 -5.99 -0.95 41.44 -7.02 2 0 18.51 -999 ? O ACY F2016 >ILE~F 6 -4.54 45.87 -8.09 -5.89 46.31 -8.17 -5.21 46.09 -8.13 3 0 19.33 -999 ? O ACY F2016 >TYR~F 7 -5.46 42.04 -4.22 -7.72 41.02 -5.50 -6.59 41.53 -4.86 3 0 18.81 -999 ? O ACY F2016 >GLN~F 8 0.21 41.58 -2.27 1.53 39.92 -2.45 0.87 40.75 -2.36 2 0 16.43 -999 ? O ACY F2016 >ASN~F 9 2.06 46.54 -6.11 3.35 44.96 -5.51 2.70 45.75 -5.81 2 0 16.47 -999 ? O ACY F2016 >PRO~F 10 -2.01 49.34 -2.94 -1.53 48.76 -5.06 -1.77 49.05 -4.00 3 0 13.94 -999 ? O ACY F2016 >GLY~F 11 0.14 52.23 -5.80 0.18 51.52 -6.26 0.16 51.88 -6.03 1 0 15.41 -999 ? O ACY F2016 >GLN~F 12 4.29 49.64 -9.59 6.35 49.43 -9.17 5.32 49.53 -9.38 2 0 19.61 -999 ? O ACY F2016 >SER~F 13 -0.61 49.15 -10.27 -0.88 46.94 -9.27 -0.74 48.05 -9.77 2 0 19.35 -999 ? O ACY F2016 >LEU~F 14 -3.66 52.80 -9.20 -5.47 51.94 -8.31 -4.57 52.37 -8.75 3 0 19.11 -999 ? O ACY F2016 >ALA~F 15 0.17 54.48 -11.13 1.48 54.48 -10.37 0.82 54.48 -10.75 2 0 20.22 -999 ? O ACY F2016 >ASN~F 16 1.00 50.77 -14.18 2.99 50.20 -13.65 1.99 50.48 -13.91 2 0 23.33 -999 ? O ACY F2016 >ILE~F 17 -4.03 52.49 -14.81 -5.22 51.77 -14.68 -4.63 52.13 -14.74 3 0 24.91 -999 ? O ACY F2016 >TYR~F 18 -4.10 57.27 -12.84 -6.78 57.29 -12.06 -5.44 57.28 -12.45 3 0 23.68 -999 ? O ACY F2016 >LYS~F 19 0.91 56.94 -16.41 7.18 55.61 -16.67 4.05 56.28 -16.54 2 0 19.96 -999 ? O3 SO4 A2006 >GLY~F 20 -1.08 55.78 -19.48 -1.28 56.39 -19.01 -1.18 56.08 -19.25 1 0 27.92 -999 ? O2 SO4 A2006 >PHE~F 21 -5.88 57.34 -17.80 -7.77 55.29 -17.46 -6.83 56.32 -17.63 3 0 28.70 -999 ? O ACY F2016 >ALA~F 22 -1.37 61.12 -18.57 -0.40 61.21 -17.37 -0.88 61.16 -17.97 2 0 25.21 -999 ? O2 SO4 F2013 >ARG~F 23 3.11 57.78 -23.41 4.00 58.41 -26.29 3.55 58.09 -24.85 2 0 24.79 -999 ? O2 SO4 A2006 >GLN~F 24 -4.14 58.20 -23.59 -6.17 57.64 -23.94 -5.15 57.92 -23.77 2 0 33.29 -999 ? O2 SO4 A2006 >CSS~F 25 -3.20 63.78 -22.14 -4.88 63.43 -19.99 -4.04 63.61 -21.06 2 0 27.85 -999 ? O2 SO4 F2013 >ASN~F 26 0.38 66.59 -22.06 1.95 67.85 -22.78 1.16 67.22 -22.42 2 0 24.83 -999 ? O2 SO4 A2006 >PRO~F 27 2.37 62.90 -25.83 2.69 63.52 -23.69 2.53 63.21 -24.76 3 0 24.78 -999 ? O2 SO4 A2006 >GLY~F 28 5.31 66.18 -22.35 4.72 65.87 -21.92 5.01 66.03 -22.13 1 0 21.36 -999 ? O2 SO4 A2006 >PHE~F 29 1.94 65.62 -17.11 1.19 65.45 -14.39 1.56 65.54 -15.75 3 0 21.67 -999 ? O2 SO4 F2013 >VAL~F 30 6.34 64.87 -16.31 8.33 65.75 -15.87 7.33 65.31 -16.09 3 0 17.88 -999 ? O2 SO4 A2006 >PHE~F 31 3.25 59.83 -14.33 1.52 58.23 -12.80 2.38 59.03 -13.57 3 0 22.77 -999 ? O2 SO4 F2013 >PRO~F 32 3.22 63.32 -10.41 4.97 62.18 -11.35 4.09 62.75 -10.88 3 0 18.31 -999 ? O2 SO4 F2013 >GLU~F 33 6.66 57.21 -12.78 7.95 58.15 -14.20 7.30 57.68 -13.49 2 0 18.06 -999 ? O3 SO4 A2006 >ALA~F 34 7.43 58.05 -7.05 8.81 58.63 -6.67 8.12 58.34 -6.86 2 0 15.76 -999 ? O3 SO4 A2007 >GLN~F 35 5.99 62.58 -5.05 7.18 63.15 -6.73 6.59 62.86 -5.89 2 0 14.94 -999 ? O2 SO4 F2013 >THR~F 36 1.93 58.56 -6.96 0.99 58.95 -8.86 1.46 58.75 -7.91 2 0 19.55 -999 ? O2 SO4 F2013 >ILE~F 37 4.23 54.17 -6.39 5.01 53.33 -7.08 4.62 53.75 -6.74 3 0 16.93 -999 ? CH3 ACY F2016 >GLU~F 38 5.08 57.17 -0.52 6.68 58.39 0.12 5.88 57.78 -0.20 2 0 12.38 -999 ? CH3 ACY F2016 >ALA~F 39 0.47 58.07 -1.98 0.00 59.23 -2.87 0.23 58.65 -2.42 2 0 14.86 -999 ? O ACY F2016 >TRP~F 40 -3.62 57.13 -4.48 -3.64 57.55 -8.41 -3.63 57.34 -6.45 3 0 17.73 -999 ? O ACY F2016 >ASP~F 41 1.67 52.27 -1.13 2.20 51.02 -2.80 1.94 51.65 -1.96 2 0 12.43 -999 ? O ACY F2016 >ILE~F 42 -1.10 56.21 2.15 -0.86 57.57 2.71 -0.98 56.89 2.43 3 0 9.33 -999 ? O ACY F2016 >PRO~F 43 -5.10 53.87 1.27 -3.51 53.11 2.64 -4.30 53.49 1.95 3 0 9.44 -999 ? O ACY F2016 >LEU~F 44 -1.70 48.72 1.35 -1.51 46.59 1.07 -1.61 47.66 1.21 3 0 9.34 -999 ? O ACY F2016 >ARG~F 45 4.37 52.00 4.04 6.02 52.66 6.57 5.20 52.33 5.31 2 0 -4.69 -999 ? CH3 ACY F2016s >LEU~F 46 -2.61 52.81 7.30 -2.29 54.93 7.75 -2.45 53.87 7.52 3 0 -4.70 -999 ? O ACY F2016s >HIS~F 47 -5.60 49.46 7.91 -6.48 50.69 9.37 -6.04 50.08 8.64 3 0 6.95 -999 ? O ACY F2016 >PRO~F 48 0.16 46.13 8.17 -1.36 46.08 6.52 -0.60 46.11 7.35 3 0 5.64 -999 ? O ACY F2016 >GLU~F 49 -4.07 44.14 9.86 -4.76 46.08 9.41 -4.41 45.11 9.63 2 0 7.48 -999 ? O ACY F2016 >PHE~F 50 -6.48 46.33 4.06 -7.89 48.53 5.11 -7.18 47.43 4.58 3 0 10.08 -999 ? O ACY F2016 >ILE~F 51 -2.60 41.40 1.75 -3.30 40.97 0.57 -2.95 41.19 1.16 3 0 13.52 -999 ? O ACY F2016 >PRO~F 52 -5.37 38.18 5.65 -3.39 39.20 5.41 -4.38 38.69 5.53 3 0 14.04 -999 ? O ACY F2016 >GLY~F 53 0.26 37.02 5.95 -0.04 37.49 5.34 0.11 37.25 5.64 1 0 14.13 -999 ? OXT ACY F2016 >GLY~F 54 0.94 38.25 2.41 0.34 37.74 2.63 0.64 37.99 2.52 1 0 14.71 -999 ? OXT ACY F2016 >ASP~F 55 -2.28 34.88 2.15 -3.28 33.24 1.28 -2.78 34.06 1.72 2 0 20.11 -999 ? O ACY F2016 >ILE~F 56 -3.64 38.20 -2.92 -2.88 38.35 -4.08 -3.26 38.28 -3.50 3 0 18.75 -999 ? O ACY F2016 >SER~F 57 -6.52 34.76 -1.35 -5.70 32.76 -0.17 -6.11 33.76 -0.76 2 0 21.75 -999 ? O ACY F2016 >LYS~F 58 -7.47 36.09 2.11 -4.05 32.36 5.79 -5.76 34.23 3.95 2 0 19.43 -999 ? OXT ACY F2016 >ALA~F 59 -7.68 39.77 1.02 -7.60 40.25 -0.42 -7.64 40.01 0.30 2 0 16.96 -999 ? O ACY F2016 >ASP~F 60 -9.67 43.19 3.80 -11.27 44.38 4.57 -10.47 43.79 4.18 2 0 14.67 -999 ? O ACY F2016 >GLN~F 61 -16.07 41.99 0.71 -17.21 43.69 1.44 -16.64 42.84 1.07 2 0 21.08 -999 ? O ACY F2016 >GLN~F 62 -15.65 46.30 3.55 -16.13 47.57 5.20 -15.89 46.93 4.38 2 0 17.81 -999 ? O ACY F2016 >TYR~F 63 -7.86 46.29 0.49 -5.47 46.83 -0.81 -6.67 46.56 -0.16 3 0 13.05 -999 ? O ACY F2016 >SER~F 64 -10.94 44.53 -2.62 -10.23 42.36 -1.83 -10.58 43.44 -2.22 2 0 18.09 -999 ? O ACY F2016 >THR~F 65 -14.25 46.28 -3.32 -16.28 46.10 -2.61 -15.27 46.19 -2.97 2 0 21.54 -999 ? O ACY F2016 >LEU~F 66 -11.56 50.10 -2.08 -12.66 51.24 -0.46 -12.11 50.67 -1.27 3 0 16.83 -999 ? O ACY F2016 >LEU~F 67 -8.86 47.17 -5.46 -7.05 47.38 -4.22 -7.95 47.28 -4.84 3 0 17.26 -999 ? O ACY F2016 >ALA~F 68 -12.69 46.90 -8.04 -13.78 45.88 -7.66 -13.23 46.39 -7.85 2 0 23.14 -999 ? O ACY F2016 >GLN~F 69 -15.78 50.19 -5.80 -17.71 51.07 -5.55 -16.75 50.63 -5.67 2 0 23.87 -999 ? O ACY F2016 >GLU~F 70 -8.94 52.97 -7.82 -10.09 54.73 -7.76 -9.52 53.85 -7.79 2 0 20.76 -999 ? O ACY F2016 >ILE~F 71 -10.60 47.91 -11.77 -10.04 46.62 -11.94 -10.32 47.26 -11.85 3 0 24.42 -999 ? O ACY F2016 >ALA~F 72 -14.27 50.30 -12.96 -15.52 50.02 -12.16 -14.90 50.16 -12.56 2 0 27.17 -999 ? O ACY F2016 >ASN~F 73 -13.12 54.81 -11.55 -12.90 56.88 -11.95 -13.01 55.85 -11.75 2 0 26.12 -999 ? O ACY F2016 >GLY~F 74 -10.34 53.60 -14.98 -11.14 53.39 -15.11 -10.74 53.49 -15.04 1 0 27.04 -999 ? O ACY F2016 >VAL~F 75 -12.57 51.87 -17.52 -13.45 49.85 -17.81 -13.01 50.86 -17.67 3 0 30.51 -999 ? O ACY F2016 >THR~F 76 -14.97 54.83 -17.59 -16.16 55.03 -15.78 -15.57 54.93 -16.69 2 0 30.72 -999 ? O ACY F2016 >ILE~F 77 -10.92 57.56 -17.00 -10.12 58.26 -16.14 -10.52 57.91 -16.57 3 0 29.26 -999 ? O ACY F2016 >GLY~F 78 -10.85 55.30 -20.97 -11.55 55.74 -20.81 -11.20 55.52 -20.89 1 0 32.92 -999 ? O ACY F2016 >PHE~F 79 -15.79 53.84 -22.42 -16.09 51.14 -23.14 -15.94 52.49 -22.78 3 0 36.42 -999 ? O ACY F2016 >ARG~F 80 -16.74 60.61 -18.57 -14.95 62.52 -16.90 -15.85 61.57 -17.74 2 0 30.67 -999 ? O4 SO4 F2013 >MET?F 81 -10.96 60.25 -23.01 -7.68 60.82 -21.71 -9.32 60.53 -22.36 2 0 31.31 -999 ? O2 SO4 F2013 >VAL~F 82 -12.50 60.01 -26.53 -13.27 58.28 -27.71 -12.89 59.15 -27.12 3 0 38.62 -999 ? O2 SO4 F2013 >ASN~F 83 -16.36 62.81 -26.21 -17.10 61.54 -27.76 -16.73 62.18 -26.99 2 0 40.43 -999 ? O4 SO4 F2013 >GLU~F 84 -16.39 64.29 -21.90 -17.37 63.77 -20.09 -16.88 64.03 -21.00 2 0 33.97 -999 ? O4 SO4 F2013 >LYS~F 85 -10.26 64.90 -23.26 -5.54 62.96 -26.67 -7.90 63.93 -24.97 2 0 32.96 -999 ? O2 SO4 A2006 >GLU~F 86 -12.44 69.24 -23.26 -14.00 69.10 -21.82 -13.22 69.17 -22.54 2 0 32.06 -999 ? O4 SO4 F2013 >ARG~F 87 -15.36 68.06 -17.08 -15.42 67.96 -13.98 -15.39 68.01 -15.53 2 0 27.18 -999 ? O4 SO4 F2013 >VAL~F 88 -10.46 64.52 -18.09 -10.83 62.47 -18.80 -10.64 63.49 -18.45 3 0 29.08 -999 ? O2 SO4 F2013 >CSS~F 89 -6.92 65.84 -18.60 -6.29 64.58 -20.93 -6.61 65.21 -19.77 2 0 28.84 -999 ? O2 SO4 F2013 >ASN~F 90 -6.92 70.53 -18.34 -5.68 70.11 -20.03 -6.30 70.32 -19.19 2 0 26.64 -999 ? O4 SO4 F2013 >VAL~F 91 -9.71 69.25 -14.66 -11.65 70.31 -14.75 -10.68 69.78 -14.71 3 0 24.32 -999 ? O4 SO4 F2013 >GLU~F 92 -11.98 65.26 -14.22 -13.25 63.97 -15.32 -12.61 64.62 -14.77 2 0 27.99 -999 ? O4 SO4 F2013 >ILE~F 93 -6.26 62.81 -15.05 -6.24 61.35 -15.47 -6.25 62.08 -15.26 3 0 24.95 -999 ? O2 SO4 F2013 >LEU~F 94 -2.70 66.75 -15.52 -1.94 65.69 -17.33 -2.32 66.22 -16.43 3 0 22.97 -999 ? O2 SO4 F2013 >PRO~F 95 -5.88 69.28 -13.03 -4.29 67.99 -12.09 -5.08 68.64 -12.56 3 0 20.03 -999 ? O4 SO4 F2013 >LEU~F 96 -5.79 64.10 -9.53 -6.05 62.23 -8.38 -5.92 63.17 -8.95 3 0 19.62 -999 ? O2 SO4 F2013 >LEU~F 97 -0.99 63.41 -11.40 -1.37 61.39 -12.08 -1.18 62.40 -11.74 3 0 20.10 -999 ? O2 SO4 F2013 >THR~F 98 0.24 67.31 -9.60 0.50 69.05 -10.90 0.37 68.18 -10.25 2 0 16.33 -999 ? O2 SO4 F2013 >SER~F 99 -1.59 68.09 -6.34 -3.83 67.53 -5.40 -2.71 67.81 -5.87 2 0 14.05 -999 ? O2 SO4 F2013 >MET?F 100 -0.87 64.75 -4.67 -2.94 61.10 -4.67 -1.91 62.92 -4.67 2 0 16.68 -999 ? O2 SO4 F2013 >ALA~F 101 2.83 65.07 -5.51 3.41 65.24 -6.91 3.12 65.16 -6.21 2 0 13.68 -999 ? O2 SO4 F2013 >GLN~F 102 3.06 70.24 -5.95 1.98 71.70 -7.10 2.52 70.97 -6.53 2 0 11.90 -999 ? O2 SO4 F2013 >ASN~F 103 -0.54 67.46 -0.88 -1.70 69.22 -1.39 -1.12 68.34 -1.14 2 0 9.38 -999 ? O2 SO4 F2013 >LEU~F 104 3.01 63.33 -1.20 3.79 61.42 -0.31 3.40 62.37 -0.76 3 0 11.71 -999 ? O2 SO4 F2013 >ASP~F 105 6.96 66.85 -1.72 7.45 65.28 -3.09 7.21 66.06 -2.40 2 0 10.96 -999 ? O2 SO4 F2013 >ARG~F 106 2.39 71.98 2.13 0.27 73.02 0.13 1.33 72.50 1.13 2 0 -5.64 -999 ? O4 SO4 F2013s >ILE~F 107 2.79 65.25 4.16 1.56 64.60 4.39 2.17 64.92 4.27 3 0 8.27 -999 ? O2 SO4 F2013 >LYS~F 108 7.28 64.48 4.15 8.95 60.75 -0.20 8.11 62.61 1.98 2 0 12.91 -999 ? O3 SO4 A2007 >ALA~F 109 9.24 67.74 4.62 9.20 68.97 3.72 9.22 68.35 4.17 2 0 5.92 -999 ? O2 SO4 F2013 >ARG~F 110 4.24 70.89 8.30 1.57 70.55 6.81 2.90 70.72 7.56 2 0 -4.50 -999 ? O3 SO4 F2013s >PHE~F 111 4.55 65.44 9.78 2.42 67.20 10.19 3.48 66.32 9.98 3 0 8.41 -999 ? O3 SO4 F2013 >GLY~F 112 9.90 63.19 7.92 9.08 62.99 7.83 9.49 63.09 7.87 1 0 11.37 -999 ? CH3 ACY A2018 >SER~F 113 9.78 59.49 7.04 11.70 58.47 8.16 10.74 58.98 7.60 2 0 9.65 -999 ? CH3 ACY A2018 >GLY~F 114 7.45 58.61 9.96 7.28 59.25 9.48 7.37 58.93 9.72 1 0 8.05 -999 ? CH3 ACY F2016 >TYR~F 115 4.63 60.66 5.97 4.25 59.09 3.67 4.44 59.88 4.82 3 0 9.59 -999 ? CH3 ACY F2016 >LEU~F 116 2.67 56.51 8.10 2.13 55.39 6.29 2.40 55.95 7.19 3 0 4.92 -999 ? CH3 ACY F2016 >ASP~F 117 2.84 58.45 13.25 3.37 56.57 14.10 3.10 57.51 13.67 2 0 6.18 -999 ? CH3 ACY F2016 >ARG~F 118 1.00 64.12 12.84 2.24 66.18 14.78 1.62 65.15 13.81 2 0 11.53 -999 ? O3 SO4 F2013 >PHE~F 119 -1.99 59.63 7.33 -0.71 61.35 5.46 -1.35 60.49 6.40 3 0 10.12 -999 ? O ACY F2016 >LYS~F 120 -3.55 56.95 12.61 1.87 53.81 12.49 -0.84 55.38 12.55 2 0 -3.27 -999 ? CH3 ACY F2016s >GLY~F 121 -6.09 56.87 15.43 -6.34 57.05 14.74 -6.21 56.96 15.08 1 0 9.73 -999 ? O4 SO4 D2002 >SER~F 122 -9.30 57.95 13.75 -9.69 57.85 11.35 -9.50 57.90 12.55 2 0 12.57 -999 ? O ACY F2016 >PRO~F 123 -13.40 56.87 14.73 -11.57 55.81 13.93 -12.49 56.34 14.33 3 0 12.39 -999 ? O ACY F2014 >ASN~F 124 -11.93 56.17 9.28 -13.72 57.30 9.44 -12.82 56.74 9.36 2 0 13.20 -999 ? O ACY F2014 >VAL~F 125 -10.24 51.76 8.74 -10.43 49.66 9.50 -10.34 50.71 9.12 3 0 11.12 -999 ? O ACY F2016 >TYR~F 126 -12.11 50.39 4.70 -12.16 47.74 5.49 -12.14 49.06 5.10 3 0 13.81 -999 ? O ACY F2016 >PRO~F 127 -8.93 54.10 1.28 -9.75 54.85 3.23 -9.34 54.47 2.25 3 0 12.92 -999 ? O ACY F2016 >THR~F 128 -13.12 56.20 1.76 -13.34 54.75 0.21 -13.23 55.47 0.99 2 0 17.31 -999 ? O ACY F2016 >ASP~F 129 -14.18 55.31 6.48 -14.40 53.17 6.56 -14.29 54.24 6.52 2 0 15.60 -999 ? O ACY F2016 >VAL^F 130 -17.21 58.65 6.26 -18.08 60.02 4.78 -17.65 59.33 5.52 3 0 14.32 -999 ? O ACY F2014 >GLY^F 131 -18.07 58.89 9.93 -17.91 59.66 9.61 -17.99 59.28 9.77 1 0 11.49 -999 ? O ACY F2014 >PHE^F 132 -21.02 60.74 13.16 -23.51 60.17 12.03 -22.26 60.45 12.59 3 0 10.38 -999 ? O ACY F2014 >SER~F 133 -16.23 63.80 14.38 -17.14 66.07 14.45 -16.68 64.94 14.41 2 0 -3.17 -999 ? O ACY F2014s >THR~F 134 -15.91 63.42 18.13 -14.61 61.88 18.93 -15.26 62.65 18.53 2 0 -6.46 -999 ? O ACY F2014s >ASP~F 135 -17.48 65.63 22.29 -17.77 63.72 23.26 -17.63 64.67 22.77 2 0 6.54 -999 ? OXT ACY F2014 >ALA~F 136 -13.42 65.84 23.73 -13.12 67.11 24.52 -13.27 66.48 24.12 2 0 4.05 -999 ? O ACY B2017 >SER~F 137 -14.61 62.68 25.56 -15.68 64.12 27.14 -15.15 63.40 26.35 2 0 7.85 -999 ? O ACY B2017 >GLY~F 138 -14.56 60.37 22.57 -15.23 60.77 22.78 -14.90 60.57 22.67 1 0 9.18 -999 ? O ACY B2017 >GLY~F 139 -18.35 60.55 22.09 -17.86 61.08 21.63 -18.10 60.82 21.86 1 0 8.70 -999 ? OXT ACY F2014 >ILE~F 140 -21.15 60.96 18.27 -21.18 60.35 16.95 -21.17 60.65 17.61 3 0 8.61 -999 ? O ACY F2014 >SER~F 141 -22.80 64.98 20.25 -21.54 67.03 20.50 -22.17 66.00 20.37 2 0 4.71 -999 ? OXT ACY F2014 >GLN~F 142 -26.97 67.67 19.72 -29.11 67.81 19.71 -28.04 67.74 19.71 2 0 11.76 -999 ? OXT ACY F2014 >GLU~F 143 -21.64 71.15 19.70 -22.12 72.89 18.58 -21.88 72.02 19.14 2 0 -6.14 -999 ? CH3 ACY F2014s >SER~F 144 -20.20 66.63 15.78 -19.75 64.84 17.36 -19.98 65.73 16.57 2 0 4.48 -999 ? O ACY F2014 >GLY~F 145 -19.88 66.66 11.99 -19.43 66.05 12.37 -19.66 66.36 12.18 1 0 6.21 -999 ? O ACY F2014 >LEU^F 146 -18.24 65.13 7.81 -20.23 64.91 6.95 -19.23 65.02 7.38 3 0 10.41 -999 ? O ACY F2014 >LEU^F 147 -14.63 62.11 11.18 -12.63 61.94 12.02 -13.63 62.02 11.60 3 0 8.37 -999 ? O ACY F2014 >VAL^F 148 -13.66 61.49 6.47 -14.57 62.37 4.64 -14.12 61.93 5.55 3 0 13.06 -999 ? O ACY F2014 >SER~F 149 -10.86 59.06 5.59 -8.96 59.07 4.05 -9.91 59.06 4.82 2 0 13.72 -999 ? O ACY F2016 >TYR~F 150 -6.72 56.81 6.70 -7.08 54.26 5.64 -6.90 55.54 6.17 3 0 9.48 -999 ? O ACY F2016 >GLY~F 151 -8.42 61.96 9.91 -8.68 62.00 9.21 -8.55 61.98 9.56 1 0 12.16 -999 ? O ACY F2014 >VAL^F 152 -9.95 64.52 7.47 -9.72 64.89 5.30 -9.84 64.70 6.39 3 0 12.86 -999 ? O ACY F2014 >ASN^F 153 -11.50 66.68 11.41 -12.98 66.75 12.96 -12.24 66.72 12.19 2 0 5.39 -999 ? O ACY F2014 >LEU~F 154 -15.39 67.84 6.89 -14.83 67.18 4.88 -15.11 67.51 5.88 3 0 11.20 -999 ? O ACY F2014 >ARG~F 155 -18.83 70.11 13.03 -18.97 72.71 14.64 -18.90 71.41 13.84 2 0 4.25 -999 ? CH3 ACY F2014 >THR~F 156 -13.38 71.26 12.44 -11.99 70.36 13.81 -12.68 70.81 13.13 2 0 5.92 -999 ? CH3 ACY F2014 >LEU~F 157 -11.85 71.63 7.89 -10.60 71.78 6.20 -11.23 71.71 7.04 3 0 11.73 -999 ? CH3 ACY F2014 >THR~F 158 -11.61 76.21 8.77 -10.40 77.69 9.80 -11.01 76.95 9.29 2 0 12.39 -999 ? CH3 ACY F2014 >PRO~F 159 -14.14 79.43 7.24 -13.00 77.70 6.35 -13.57 78.56 6.79 3 0 13.81 -999 ? CH3 ACY F2014 >GLY~F 160 -9.72 79.64 5.34 -9.85 78.84 5.38 -9.78 79.24 5.36 1 0 13.87 -999 ? O4 SO4 F2013 >THR~F 161 -7.47 76.57 5.61 -7.41 75.33 7.40 -7.44 75.95 6.51 2 0 10.97 -999 ? O4 SO4 F2013 >TRP~F 162 -12.92 75.36 1.43 -12.84 71.58 0.36 -12.88 73.47 0.89 3 0 16.55 -999 ? O4 SO4 F2013 >GLN~F 163 -11.25 79.22 0.51 -11.86 78.97 -1.52 -11.56 79.10 -0.51 2 0 16.85 -999 ? O4 SO4 F2013 >ALA~F 164 -5.50 77.05 1.21 -4.80 77.42 2.51 -5.15 77.24 1.86 2 0 8.74 -999 ? O4 SO4 F2013 >MET?F 165 -5.73 73.33 0.33 -8.25 71.16 3.04 -6.99 72.25 1.69 2 0 12.06 -999 ? O4 SO4 F2013 >THR~F 166 -4.37 72.24 -3.07 -2.44 72.72 -3.90 -3.41 72.48 -3.49 2 0 10.44 -999 ? O4 SO4 F2013 >LEU~F 167 -8.19 70.08 -3.36 -8.81 68.42 -2.11 -8.50 69.25 -2.73 3 0 14.85 -999 ? O4 SO4 F2013 >PRO~F 168 -8.26 66.97 -7.41 -8.30 69.22 -7.29 -8.28 68.10 -7.35 3 0 17.85 -999 ? O4 SO4 F2013 >GLU~F 169 -11.52 73.22 -9.82 -11.56 74.45 -8.08 -11.54 73.84 -8.95 2 0 19.50 -999 ? O4 SO4 F2013 >ASP~F 170 -14.23 66.75 -9.36 -14.82 67.32 -11.32 -14.52 67.04 -10.34 2 0 25.17 -999 ? O4 SO4 F2013 >ILE~F 171 -11.62 66.31 -4.55 -10.77 65.13 -4.17 -11.20 65.72 -4.36 3 0 19.18 -999 ? O4 SO4 F2013 >LYS~F 172 -13.26 70.52 -3.75 -10.40 75.17 -2.11 -11.83 72.84 -2.93 2 0 15.21 -999 ? O4 SO4 F2013 >ALA~F 173 -16.89 70.60 -5.04 -17.28 70.55 -6.52 -17.08 70.58 -5.78 2 0 23.68 -999 ? O4 SO4 F2013 >LEU~F 174 -17.09 65.96 -3.75 -17.60 63.88 -3.42 -17.34 64.92 -3.59 3 0 20.81 -999 ? O ACY F2014 >VAL~F 175 -16.34 67.93 0.04 -14.63 66.80 0.76 -15.49 67.37 0.40 3 0 16.63 -999 ? O ACY F2014 >GLY~F 176 -16.76 71.71 0.42 -17.28 71.14 0.59 -17.02 71.43 0.51 1 0 16.89 -999 ? CH3 ACY F2014 >PRO~F 177 -20.85 70.79 -0.69 -19.79 71.41 1.18 -20.32 71.10 0.24 3 0 17.38 -999 ? CH3 ACY F2014 >GLY~F 178 -19.37 69.44 4.63 -19.01 70.12 4.42 -19.19 69.78 4.52 1 0 12.83 -999 ? O ACY F2014 >VAL~F 179 -16.79 72.00 5.86 -15.06 73.05 4.96 -15.93 72.52 5.41 3 0 12.10 -999 ? CH3 ACY F2014 >GLY~F 180 -17.92 73.00 9.37 -18.30 72.48 8.91 -18.11 72.74 9.14 1 0 8.45 -999 ? CH3 ACY F2014 >LEU~F 181 -21.75 70.58 7.63 -23.72 70.64 6.71 -22.73 70.61 7.17 3 0 11.70 -999 ? CH3 ACY F2014 >ARG~F 182 -23.88 71.63 15.44 -25.83 73.34 17.05 -24.86 72.48 16.25 2 0 9.57 -999 ? CH3 ACY F2014 >LEU~F 183 -24.53 65.57 12.98 -25.08 64.89 14.95 -24.80 65.23 13.97 3 0 9.30 -999 ? O ACY F2014 >ASP~F 184 -28.74 68.96 14.37 -27.69 70.67 15.13 -28.22 69.82 14.75 2 0 11.10 -999 ? CH3 ACY F2014 >ALA~F 185 -28.03 70.68 9.81 -26.74 71.06 9.07 -27.39 70.87 9.44 2 0 12.90 -999 ? CH3 ACY F2014 >PRO~F 186 -30.87 72.55 7.01 -30.41 70.49 7.77 -30.64 71.52 7.39 3 0 17.04 -999 ? CH3 ACY F2014 >ASN~F 187 -27.99 70.22 3.52 -26.48 71.51 4.31 -27.24 70.87 3.92 2 0 16.20 -999 ? CH3 ACY F2014 >PHE~F 188 -24.96 66.06 8.72 -22.76 64.56 9.68 -23.86 65.31 9.20 3 0 11.08 -999 ? O ACY F2014 >SER~F 189 -27.75 63.58 5.60 -29.58 63.30 7.14 -28.66 63.44 6.37 2 0 17.07 -999 ? O ACY F2014 >ASP~F 190 -28.35 65.78 1.32 -30.40 65.34 0.83 -29.37 65.56 1.07 2 0 21.53 -999 ? O ACY F2014 >VAL~F 191 -23.98 65.88 2.33 -23.06 67.92 2.67 -23.52 66.90 2.50 3 0 16.18 -999 ? O ACY F2014 >PHE~F 192 -23.06 61.22 6.36 -21.98 59.04 7.73 -22.52 60.13 7.05 3 0 13.98 -999 ? O ACY F2014 >ASN~F 193 -25.51 59.96 1.81 -25.63 58.86 3.62 -25.57 59.41 2.72 2 0 18.55 -999 ? O ACY F2014 >THR~F 194 -22.99 62.55 -1.37 -23.52 64.48 -2.23 -23.26 63.51 -1.80 2 0 20.77 -999 ? O ACY F2014 >ILE~F 195 -18.94 63.23 1.31 -18.09 64.22 1.98 -18.51 63.72 1.64 3 0 16.03 -999 ? O ACY F2014 >LYS~F 196 -19.67 58.85 0.93 -19.82 54.46 3.60 -19.75 56.65 2.27 2 0 19.21 -999 ? O ACY F2014 >SER~F 197 -20.99 57.83 -2.49 -23.32 57.45 -2.11 -22.16 57.64 -2.30 2 0 22.81 -999 ? O ACY F2014 >GLY~F 198 -18.67 60.21 -4.38 -18.40 59.70 -3.83 -18.53 59.95 -4.11 1 0 22.80 -999 ? O ACY F2014 >LEU~F 199 -15.05 59.13 -1.30 -14.18 60.85 -0.27 -14.61 59.99 -0.78 3 0 19.50 -999 ? O ACY F2014 >ARG~F 200 -14.23 56.62 -7.88 -12.30 58.65 -9.14 -13.27 57.63 -8.51 2 0 24.02 -999 ? O ACY F2016 >TYR~F 201 -7.99 53.17 -2.73 -5.50 52.22 -1.87 -6.74 52.69 -2.30 3 0 14.12 -999 ? O ACY F2016 >THR~F 202 -7.70 57.18 -5.11 -7.50 57.19 -7.29 -7.60 57.19 -6.20 2 0 19.72 -999 ? O ACY F2016 >THR~F 203 -9.57 60.51 -4.54 -11.32 60.46 -5.80 -10.45 60.49 -5.17 2 0 21.66 -999 ? O ACY F2016 >ALA~F 204 -9.91 59.90 -0.75 -10.44 58.65 -0.12 -10.18 59.28 -0.44 2 0 16.61 -999 ? O ACY F2016 >VAL~F 205 -6.10 59.69 -0.65 -4.55 58.13 -0.84 -5.33 58.91 -0.74 3 0 14.28 -999 ? O ACY F2016 >THR~F 206 -5.93 62.98 -2.68 -6.23 63.39 -4.81 -6.08 63.18 -3.75 2 0 17.14 -999 ? O2 SO4 F2013 >LEU~F 207 -9.63 64.24 0.24 -11.22 65.28 1.38 -10.42 64.76 0.81 3 0 17.24 -999 ? O4 SO4 F2013 >LEU~F 208 -5.85 61.65 2.94 -5.16 60.58 4.74 -5.50 61.11 3.84 3 0 13.11 -999 ? O ACY F2016 >LEU~F 209 -2.13 64.06 0.31 -0.91 62.25 0.34 -1.52 63.16 0.32 3 0 12.19 -999 ? O2 SO4 F2013 >ALA~F 210 -4.39 68.00 0.71 -5.61 68.26 -0.19 -5.00 68.13 0.26 2 0 11.90 -999 ? O4 SO4 F2013 >TYR~F 211 -7.21 67.54 6.21 -7.98 67.81 8.90 -7.59 67.68 7.55 3 0 12.92 -999 ? O ACY F2014 >PHE~F 212 -3.14 64.96 7.42 -4.58 63.87 9.53 -3.86 64.42 8.48 3 0 12.66 -999 ? O2 SO4 F2013 >ALA~F 213 -0.47 69.28 3.98 -0.35 69.28 2.45 -0.41 69.28 3.22 2 0 6.48 -999 ? O2 SO4 F2013 >ALA~F 214 -2.48 72.39 4.88 -3.76 72.71 4.14 -3.12 72.55 4.51 2 0 7.22 -999 ? O4 SO4 F2013 >ILE~F 215 -4.50 70.43 8.66 -5.02 70.58 9.90 -4.76 70.51 9.28 3 0 10.06 -999 ? O4 SO4 F2013 >GLY~F 216 -0.41 72.03 10.32 -0.95 71.39 10.38 -0.68 71.71 10.35 1 0 6.51 -999 ? O3 SO4 F2013 >ILE~G 4 50.10 103.06 20.62 50.00 104.40 20.65 50.05 103.73 20.63 3 0 30.14 -999 ? O1 SO4 G2011 >ASN~G 5 47.15 98.42 20.13 47.76 97.41 21.91 47.46 97.91 21.02 2 0 29.95 -999 ? O1 SO4 G2011 >ILE~G 6 42.31 100.74 21.39 40.86 100.69 21.35 41.58 100.71 21.37 3 0 28.11 -999 ? O1 SO4 G2011 >TYR~G 7 43.27 95.58 23.29 41.48 94.34 21.48 42.38 94.96 22.38 3 0 29.44 -999 ? O1 SO4 G2011 >GLN~G 8 48.72 96.64 25.54 50.51 95.75 24.78 49.62 96.19 25.16 2 0 29.17 -999 ? O1 SO4 G2011 >ASN~G 9 48.24 102.99 24.09 50.10 101.94 24.19 49.17 102.47 24.14 2 0 27.34 -999 ? O1 SO4 G2011 >PRO~G 10 43.69 102.44 27.79 44.20 103.16 25.71 43.95 102.80 26.75 3 0 22.80 -999 ? O1 SO4 G2011 >GLY~G 11 44.24 107.09 26.43 44.50 106.64 25.78 44.37 106.87 26.11 1 0 22.46 -999 ? O1 SO4 G2011 >GLN~G 12 48.83 107.63 22.24 49.36 109.69 22.50 49.10 108.66 22.37 2 0 27.76 -999 ? O1 SO4 G2011 >SER~G 13 44.39 105.83 21.00 45.09 103.53 21.14 44.74 104.68 21.07 2 0 28.22 -999 ? O1 SO4 G2011 >LEU~G 14 40.42 107.32 23.24 39.08 105.64 23.56 39.75 106.48 23.40 3 0 24.90 -999 ? O1 SO4 G2011 >ALA~G 15 43.10 110.97 22.44 44.41 111.10 23.20 43.76 111.04 22.82 2 0 25.70 -999 ? O1 SO4 G2011 >ASN~G 16 44.99 109.40 18.25 47.10 109.40 18.67 46.04 109.40 18.46 2 0 30.64 -999 ? O1 SO4 G2011 >ILE~G 17 39.72 108.93 17.92 38.91 107.79 17.71 39.32 108.36 17.81 3 0 30.37 -999 ? O1 SO4 G2011 >TYR~G 18 37.74 112.18 21.51 35.30 110.86 21.99 36.52 111.52 21.75 3 0 26.68 -999 ? O1 SO4 G2011 >LYS~G 19 42.15 115.28 18.55 48.39 115.24 18.50 45.27 115.26 18.53 2 0 31.85 -999 ? O1 SO4 G2011 >GLY~G 20 40.77 114.63 15.06 40.41 114.93 15.74 40.59 114.78 15.40 1 0 33.70 -999 ? O1 SO4 G2011 >PHE~G 21 35.92 113.62 16.93 35.05 111.05 16.25 35.48 112.34 16.59 3 0 31.97 -999 ? O1 SO4 G2011 >ALA~G 22 38.59 118.76 18.05 39.53 118.74 19.25 39.06 118.75 18.65 2 0 30.62 -999 ? O1 SO4 G2011 >ARG~G 23 43.91 119.29 13.65 44.50 121.48 11.57 44.20 120.38 12.61 2 0 39.18 -999 ? O1 SO4 G2011 >GLN~G 24 36.37 117.18 11.88 35.13 115.46 12.20 35.75 116.32 12.04 2 0 36.80 -999 ? O1 SO4 G2011 >CSS~G 25 35.37 121.65 15.56 34.24 119.80 17.35 34.81 120.73 16.46 2 0 32.92 -999 ? O2 SO4 G2011 >ASN~G 26 37.68 125.16 16.90 38.60 127.08 17.00 38.14 126.12 16.95 2 0 35.96 -999 ? O2 SO4 G2011 >PRO~G 27 40.86 124.24 12.33 41.00 124.12 14.58 40.93 124.18 13.46 3 0 38.07 -999 ? O1 SO4 G2011 >GLY~G 28 42.35 126.95 16.99 41.99 126.27 17.22 42.17 126.61 17.10 1 0 36.27 -999 ? O2 SO4 G2011 >PHE~G 29 39.74 123.29 21.33 39.37 121.90 23.71 39.55 122.60 22.52 3 0 29.09 -999 ? O2 SO4 G2011 >VAL~G 30 44.17 123.82 22.08 45.81 125.02 22.94 44.99 124.42 22.51 3 0 30.71 -999 ? O1 SO4 G2011 >PHE~G 31 43.43 117.67 21.81 42.40 115.17 22.55 42.92 116.42 22.18 3 0 27.42 -999 ? O1 SO4 G2011 >PRO~G 32 42.29 119.07 26.57 44.29 119.26 25.53 43.29 119.16 26.05 3 0 24.87 -999 ? O1 SO4 G2011 >GLU~G 33 47.57 114.52 23.25 49.15 114.18 21.91 48.36 114.35 22.58 2 0 28.74 -999 ? O1 SO4 G2011 >ALA~G 34 48.58 115.19 28.25 49.53 116.15 29.00 49.05 115.67 28.63 2 0 23.17 -999 ? O1 SO4 G2011 >GLN~G 35 45.61 117.50 31.64 46.40 119.09 30.50 46.01 118.30 31.07 2 0 21.84 -999 ? O1 SO4 G2011 >THR~G 36 43.33 113.41 28.05 42.10 114.08 26.42 42.72 113.75 27.23 2 0 22.65 -999 ? O1 SO4 G2011 >ILE~G 37 47.18 110.48 27.15 48.18 110.27 26.17 47.68 110.37 26.66 3 0 23.32 -999 ? O1 SO4 G2011 >GLU~G 38 47.31 110.92 33.78 48.08 112.36 35.16 47.70 111.64 34.47 2 0 16.36 -999 ? O1 SO4 G2011 >ALA~G 39 42.52 110.43 32.25 41.59 111.61 31.93 42.06 111.02 32.09 2 0 16.73 -999 ? O1 SO4 G2011 >TRP~G 40 39.04 109.20 29.13 38.69 110.94 25.60 38.86 110.07 27.36 3 0 20.86 -999 ? O1 SO4 G2011 >ASP~G 41 45.90 106.03 30.91 46.85 105.68 29.06 46.37 105.85 29.99 2 0 20.94 -999 ? O1 SO4 G2011 >ILE~G 42 42.13 106.66 35.20 41.77 107.62 36.21 41.95 107.14 35.71 3 0 12.95 -999 ? O1 SO4 G2011 >PRO~G 43 39.37 103.67 33.04 41.22 103.09 34.12 40.29 103.38 33.58 3 0 15.60 -999 ? O1 SO4 G2011 >LEU~G 44 44.70 100.63 31.48 45.66 98.98 30.38 45.18 99.80 30.93 3 0 20.41 -999 ? O1 SO4 G2011 >ARG~G 45 48.33 105.21 35.23 47.75 107.31 33.03 48.04 106.26 34.13 2 0 17.63 -999 ? O1 SO4 G2011 >LEU~G 46 42.54 101.19 38.56 41.97 103.01 39.62 42.26 102.10 39.09 3 0 11.74 -999 ? O1 SO4 G2011 >HIS~G 47 41.19 97.20 37.34 40.04 97.26 39.09 40.61 97.23 38.22 3 0 15.30 -999 ? O1 SO4 G2011 >PRO~G 48 47.85 96.30 36.63 46.24 96.45 35.09 47.04 96.38 35.86 3 0 19.26 -999 ? O1 SO4 G2011 >GLU~G 49 44.80 92.40 37.16 43.53 93.98 37.57 44.16 93.19 37.36 2 0 18.74 -999 ? O1 SO4 G2011 >PHE~G 50 41.29 95.68 32.57 39.20 96.61 34.23 40.25 96.15 33.40 3 0 19.45 -999 ? O1 SO4 G2011 >ILE~G 51 46.64 93.89 28.88 46.03 93.88 27.60 46.34 93.88 28.24 3 0 25.95 -999 ? O1 SO4 G2011 >PRO~G 52 45.15 88.86 31.26 46.91 90.27 31.20 46.03 89.57 31.23 3 0 26.55 -999 ? O1 SO4 G2011 >GLY~G 53 51.13 89.63 31.53 50.61 90.06 31.08 50.87 89.84 31.31 1 0 28.14 -999 ? O1 SO4 G2011 >GLY~G 54 51.03 92.14 28.67 50.70 91.45 28.61 50.86 91.80 28.64 1 0 28.33 -999 ? O1 SO4 G2011 >ASP~G 55 49.46 88.22 26.40 49.07 87.09 24.65 49.26 87.66 25.52 2 0 33.43 -999 ? CH3 ACY C2019 >ILE~G 56 46.53 92.53 23.23 47.09 93.43 22.29 46.81 92.98 22.76 3 0 30.93 -999 ? O1 SO4 G2011 >SER~G 57 45.29 87.92 23.18 46.91 86.19 23.67 46.10 87.06 23.43 2 0 31.60 -999 ? CH3 ACY C2019 >LYS~G 58 44.18 87.34 26.80 49.22 83.78 27.92 46.70 85.56 27.36 2 0 31.75 -999 ? CH3 ACY C2019 >ALA~G 59 42.52 90.77 27.20 42.39 91.82 26.12 42.45 91.29 26.66 2 0 28.01 -999 ? O1 SO4 G2011 >ASP~G 60 39.64 90.90 31.13 40.55 89.33 32.34 40.10 90.12 31.73 2 0 24.14 -999 ? O1 SO4 C2004 >GLN~G 61 36.19 88.00 27.09 35.89 86.23 28.30 36.04 87.12 27.69 2 0 20.35 -999 ? O ACY C2019 >GLN~G 62 32.86 92.34 31.17 32.41 92.21 33.24 32.63 92.28 32.21 2 0 19.21 -999 ? O ACY C2019 >TYR~G 63 39.74 96.50 29.14 41.74 98.32 28.39 40.74 97.41 28.76 3 0 22.54 -999 ? O1 SO4 G2011 >SER~G 64 37.48 95.01 25.30 39.11 93.20 25.14 38.30 94.10 25.22 2 0 27.24 -999 ? O ACY C2019 >THR~G 65 33.67 95.44 24.90 31.92 94.19 25.34 32.80 94.81 25.12 2 0 22.84 -999 ? O ACY C2019 >LEU~G 66 34.63 99.10 27.86 33.45 99.07 29.74 34.04 99.09 28.80 3 0 22.17 -999 ? O1 SO4 G2011 >LEU~G 67 38.09 99.23 23.97 39.77 99.75 25.26 38.93 99.49 24.61 3 0 25.30 -999 ? O1 SO4 G2011 >ALA~G 68 34.58 98.43 21.09 34.15 96.98 20.93 34.37 97.71 21.01 2 0 28.17 -999 ? O ACY C2019 >GLN~G 69 30.13 99.70 24.10 29.53 99.70 26.17 29.83 99.70 25.13 2 0 25.30 -999 ? O ACY C2019 >GLU~G 70 35.14 104.25 24.51 33.92 106.00 24.94 34.53 105.13 24.73 2 0 23.92 -999 ? O1 SO4 G2011 >ILE~G 71 35.68 101.46 18.24 36.72 100.69 17.52 36.20 101.08 17.88 3 0 31.36 -999 ? O1 SO4 G2011 >ALA~G 72 31.40 102.45 17.71 30.46 101.37 18.29 30.93 101.91 18.00 2 0 30.89 -999 ? O ACY C2019 >ASN~G 73 30.75 106.18 20.82 30.04 108.12 21.28 30.39 107.15 21.05 2 0 28.31 -999 ? O1 SO4 G2011 >GLY~G 74 33.50 107.54 17.45 32.84 107.11 17.15 33.17 107.33 17.30 1 0 31.22 -999 ? O1 SO4 G2011 >VAL~G 75 31.88 106.26 14.23 31.83 104.31 13.22 31.86 105.28 13.73 3 0 35.33 -999 ? O1 SO4 G2011 >THR~G 76 28.53 107.76 15.24 26.97 107.13 16.62 27.75 107.45 15.93 2 0 33.76 -999 ? O2 SO4 G2011 >ILE~G 77 31.39 111.41 16.93 31.97 111.92 18.07 31.68 111.67 17.50 3 0 31.65 -999 ? O1 SO4 G2011 >GLY~G 78 31.79 111.24 12.42 30.99 111.19 12.65 31.39 111.22 12.53 1 0 36.54 -999 ? O1 SO4 G2011 >PHE~G 79 27.95 108.44 9.99 28.84 106.36 8.31 28.39 107.40 9.15 3 0 39.90 -999 ? O1 SO4 F2013 >ARG~G 80 24.50 112.30 16.17 25.50 113.76 18.71 25.00 113.03 17.44 2 0 32.34 -999 ? O2 SO4 G2011 >MET?G 81 29.57 116.00 12.70 32.18 117.47 14.35 30.88 116.73 13.52 2 0 35.46 -999 ? O2 SO4 G2011 >VAL~G 82 27.88 116.48 9.27 27.71 115.07 7.54 27.79 115.77 8.41 3 0 41.72 -999 ? O2 SO4 G2011 >ASN~G 83 23.27 117.17 10.30 21.50 118.36 10.40 22.38 117.76 10.35 2 0 41.85 -999 ? O1 SO4 G2012 >GLU~G 84 23.10 116.73 14.76 22.63 114.96 15.80 22.86 115.84 15.28 2 0 36.20 -999 ? O1 SO4 G2012 >LYS~G 85 28.41 120.13 14.27 33.46 121.56 10.89 30.94 120.85 12.58 2 0 39.65 -999 ? O2 SO4 G2011 >GLU~G 86 25.89 124.81 17.71 27.32 126.35 18.03 26.60 125.58 17.87 2 0 36.02 -999 ? O2 SO4 G2011 >ARG~G 87 23.05 118.43 20.85 23.11 117.19 23.68 23.08 117.81 22.26 2 0 29.02 -999 ? O1 SO4 G2012 >VAL~G 88 28.70 117.82 18.86 29.12 116.19 17.41 28.91 117.00 18.14 3 0 32.36 -999 ? O2 SO4 G2011 >CSS~G 89 31.37 120.51 19.22 32.45 120.53 16.66 31.91 120.52 17.94 2 0 33.99 -999 ? O2 SO4 G2011 >ASN~G 90 29.44 124.41 21.16 30.74 125.48 19.82 30.09 124.94 20.49 2 0 33.29 -999 ? O2 SO4 G2011 >VAL~G 91 27.84 120.86 23.95 25.61 120.85 24.23 26.73 120.85 24.09 3 0 28.75 -999 ? O2 SO4 G2011 >GLU~G 92 27.36 116.39 22.69 26.60 115.27 21.07 26.98 115.83 21.88 2 0 29.98 -999 ? O2 SO4 G2011 >ILE~G 93 33.58 116.81 21.33 34.20 115.84 20.38 33.89 116.32 20.86 3 0 28.69 -999 ? O2 SO4 G2011 >LEU~G 94 34.99 121.78 22.80 36.00 122.10 20.83 35.50 121.94 21.82 3 0 29.39 -999 ? O2 SO4 G2011 >PRO~G 95 31.30 121.67 25.85 33.31 120.85 26.27 32.31 121.26 26.06 3 0 25.66 -999 ? O2 SO4 G2011 >LEU~G 96 33.74 116.01 27.08 34.35 113.92 27.30 34.05 114.96 27.19 3 0 22.24 -999 ? O2 SO4 G2011 >LEU~G 97 38.42 118.04 25.58 38.60 116.54 23.98 38.51 117.29 24.78 3 0 24.93 -999 ? O1 SO4 G2011 >THR~G 98 38.14 121.19 28.75 37.66 123.22 28.15 37.90 122.20 28.45 2 0 24.36 -999 ? O2 SO4 G2011 >SER~G 99 36.19 119.86 31.75 34.63 118.07 32.41 35.41 118.97 32.08 2 0 18.27 -999 ? O2 SO4 G2011 >MET?G 100 38.28 116.71 32.24 37.98 112.75 30.66 38.13 114.73 31.45 2 0 18.00 -999 ? O1 SO4 G2011 >ALA~G 101 41.64 118.47 31.91 42.08 119.25 30.71 41.86 118.86 31.31 2 0 20.65 -999 ? O1 SO4 G2011 >GLN~G 102 39.83 123.14 33.36 38.16 124.36 32.90 39.00 123.75 33.13 2 0 21.27 -999 ? O2 SO4 G2011 >ASN~G 103 37.96 117.55 36.46 36.15 118.68 36.64 37.06 118.11 36.55 2 0 14.79 -999 ? O2 SO4 G2011 >LEU~G 104 42.95 115.67 35.09 44.44 114.01 35.41 43.70 114.84 35.25 3 0 15.10 -999 ? O1 SO4 G2011 >ASP~G 105 44.53 120.51 36.33 45.61 120.27 34.50 45.07 120.39 35.41 2 0 19.14 -999 ? O1 SO4 G2011 >ARG~G 106 38.89 121.16 41.40 36.17 121.97 40.23 37.53 121.56 40.81 2 0 14.57 -999 ? O2 SO4 G2011 >ILE~G 107 42.21 115.15 40.74 41.44 114.07 40.49 41.83 114.61 40.62 3 0 10.04 -999 ? O1 SO4 G2011 >LYS~G 108 46.52 116.41 41.19 48.81 115.56 35.70 47.67 115.98 38.45 2 0 17.37 -999 ? O1 SO4 G2011 >ALA~G 109 46.62 119.74 42.99 46.06 121.05 42.45 46.34 120.40 42.72 2 0 14.53 -999 ? O4 SO4 G2011 >ARG~G 110 40.50 118.82 45.35 38.26 118.05 47.36 39.38 118.44 46.36 2 0 7.91 -999 ? O4 SO4 G2011 >PHE~G 111 43.16 114.23 46.13 40.49 114.68 46.95 41.83 114.45 46.54 3 0 5.71 -999 ? O4 SO4 G2011 >GLY~G 112 49.11 114.96 44.64 48.47 114.54 44.33 48.79 114.75 44.49 1 0 12.04 -999 ? O4 SO4 G2011 >SER~G 113 50.74 112.32 42.41 52.95 111.91 43.33 51.85 112.11 42.87 2 0 15.24 -999 ? O1 SO4 G2011 >GLY~G 114 49.20 109.46 44.39 48.76 110.08 44.14 48.98 109.77 44.26 1 0 11.04 -999 ? O1 SO4 G2011 >TYR~G 115 45.51 111.44 41.07 45.94 110.85 38.37 45.72 111.15 39.72 3 0 11.16 -999 ? O1 SO4 G2011 >LEU~G 116 45.57 106.18 41.14 45.76 106.22 38.98 45.67 106.20 40.06 3 0 10.89 -999 ? O1 SO4 G2011 >ASP~G 117 45.32 106.36 46.81 47.23 105.49 46.73 46.28 105.92 46.77 2 0 9.08 -999 ? O1 SO4 G2011 >ARG~G 118 41.55 110.92 47.35 42.59 108.95 49.54 42.07 109.93 48.45 2 0 -3.82 -999 ? O4 SO4 G2011s >PHE~G 119 40.36 107.19 41.13 40.62 109.80 40.13 40.49 108.49 40.63 3 0 7.73 -999 ? O1 SO4 G2011 >LYS~G 120 40.98 102.20 44.31 46.90 102.02 46.04 43.94 102.11 45.17 2 0 10.68 -999 ? O1 SO4 G2011 >GLY~G 121 39.29 99.79 46.74 38.89 100.12 46.15 39.09 99.96 46.44 1 0 9.05 -999 ? O1 SO4 G2011 >SER~G 122 35.81 100.24 45.31 34.81 100.94 43.14 35.31 100.59 44.22 2 0 10.11 -999 ? O1 SO4 G2011 >PRO~G 123 31.97 98.07 45.67 34.01 97.78 44.80 32.99 97.93 45.24 3 0 12.63 -999 ? O1 SO4 G2011 >ASN~G 124 32.82 99.78 40.54 30.75 99.92 41.04 31.79 99.85 40.79 2 0 13.93 -999 ? O1 SO4 G2011 >VAL~G 125 35.99 96.83 38.60 36.66 94.74 38.49 36.33 95.78 38.54 3 0 16.32 -999 ? O1 SO4 G2011 >TYR~G 126 34.64 96.56 34.27 35.69 93.97 34.00 35.17 95.27 34.14 3 0 19.79 -999 ? O1 SO4 G2011 >PRO~G 127 36.00 102.16 32.92 34.91 101.79 34.89 35.45 101.98 33.90 3 0 16.15 -999 ? O1 SO4 G2011 >THR~G 128 31.19 102.15 33.71 31.61 101.43 31.73 31.40 101.79 32.72 2 0 19.39 -999 ? O1 SO4 G2011 >ASP~G 129 30.69 99.23 37.60 31.51 97.44 36.78 31.10 98.33 37.19 2 0 17.64 -999 ? O1 SO4 G2011 >VAL^G 130 26.69 101.01 38.39 25.15 102.30 37.47 25.92 101.65 37.93 3 0 17.67 -999 ? O2 SO4 G2011 >GLY^G 131 26.06 99.27 41.67 25.96 100.11 41.72 26.01 99.69 41.69 1 0 16.09 -999 ? O ACY G2020 >PHE^G 132 22.86 98.30 44.97 20.85 97.21 43.30 21.85 97.75 44.13 3 0 14.55 -999 ? O ACY G2020 >SER~G 133 26.11 102.29 47.76 24.47 103.89 48.52 25.29 103.09 48.14 2 0 8.62 -999 ? O ACY G2020 >THR~G 134 26.80 100.54 51.07 28.74 99.59 50.61 27.77 100.07 50.84 2 0 8.58 -999 ? O ACY G2020 >ASP~G 135 24.89 100.79 55.54 25.15 98.72 56.09 25.02 99.76 55.82 2 0 -4.83 -999 ? OXT ACY G2020s >ALA~G 136 28.64 101.72 57.45 28.29 102.14 58.91 28.47 101.93 58.18 2 0 -3.78 -999 ? OXT ACY G2020s >SER~G 137 29.23 97.96 57.72 27.06 96.84 57.82 28.15 97.40 57.77 2 0 6.32 -999 ? OXT ACY G2020 >GLY~G 138 29.42 97.47 53.93 28.70 97.38 54.33 29.06 97.43 54.13 1 0 8.27 -999 ? O ACY G2020 >GLY~G 139 25.86 96.17 53.69 26.09 96.91 53.42 25.98 96.54 53.56 1 0 8.23 -999 ? O ACY G2020 >ILE~G 140 22.87 96.55 50.00 23.00 96.47 48.54 22.93 96.51 49.27 3 0 10.74 -999 ? O ACY G2020 >SER~G 141 19.80 98.64 52.74 20.15 100.68 54.03 19.97 99.66 53.39 2 0 6.33 -999 ? O ACY G2020 >GLN~G 142 14.91 100.57 53.15 12.95 99.77 53.50 13.93 100.17 53.33 2 0 9.97 -999 ? O3 SO4 G2012 >GLU~G 143 18.94 105.54 54.25 17.00 105.88 55.06 17.97 105.71 54.65 2 0 -3.89 -999 ? O3 SO4 G2012s >SER~G 144 21.39 102.84 49.80 22.58 100.81 50.46 21.99 101.83 50.13 2 0 7.57 -999 ? O ACY G2020 >GLY~G 145 21.52 104.34 46.32 22.19 103.85 46.48 21.86 104.10 46.40 1 0 9.41 -999 ? O1 SO4 G2012 >LEU^G 146 23.28 105.11 41.97 21.67 104.46 40.63 22.48 104.78 41.30 3 0 12.97 -999 ? O1 SO4 G2012 >LEU^G 147 28.11 102.85 44.37 30.27 103.50 44.57 29.19 103.17 44.47 3 0 11.33 -999 ? O2 SO4 G2011 >VAL^G 148 28.94 104.51 39.94 27.79 105.99 38.72 28.37 105.25 39.33 3 0 13.68 -999 ? O2 SO4 G2011 >SER~G 149 32.38 104.04 38.46 34.00 105.53 37.31 33.19 104.78 37.88 2 0 12.32 -999 ? O1 SO4 G2011 >TYR~G 150 37.10 103.28 39.27 37.78 101.47 37.20 37.44 102.37 38.24 3 0 11.88 -999 ? O1 SO4 G2011 >GLY~G 151 33.59 105.62 43.96 33.30 105.91 43.27 33.45 105.76 43.61 1 0 7.41 -999 ? O2 SO4 G2011 >VAL^G 152 31.04 108.09 42.55 31.01 109.33 40.72 31.02 108.71 41.63 3 0 9.39 -999 ? O2 SO4 G2011 >ASN^G 153 28.86 107.71 46.77 27.41 106.82 48.07 28.13 107.26 47.42 2 0 9.97 -999 ? O ACY G2020 >LEU~G 154 24.62 109.16 42.60 25.33 109.50 40.57 24.98 109.33 41.58 3 0 12.73 -999 ? O1 SO4 G2012 >ARG~G 155 20.82 107.54 48.82 19.11 108.86 51.08 19.97 108.20 49.95 2 0 -2.98 -999 ? O1 SO4 G2012s >THR~G 156 25.55 110.49 49.27 27.17 109.59 50.31 26.36 110.04 49.79 2 0 9.39 -999 ? O ACY G2020 >LEU~G 157 26.15 113.27 45.31 27.76 113.89 43.96 26.95 113.58 44.63 3 0 11.41 -999 ? O2 SO4 G2011 >THR~G 158 26.04 116.67 48.80 27.82 116.92 50.08 26.93 116.79 49.44 2 0 11.53 -999 ? O2 SO4 G2011 >PRO~G 159 23.11 119.87 49.19 24.83 119.42 47.83 23.97 119.65 48.51 3 0 11.61 -999 ? O1 SO4 G2012 >GLY~G 160 28.22 121.50 48.05 27.97 120.86 47.58 28.09 121.18 47.82 1 0 14.39 -999 ? O2 SO4 G2011 >THR~G 161 29.79 118.74 45.96 30.50 116.75 46.38 30.14 117.74 46.17 2 0 9.58 -999 ? O2 SO4 G2011 >TRP~G 162 23.96 119.82 41.64 24.60 116.80 39.19 24.28 118.31 40.42 3 0 15.11 -999 ? O1 SO4 G2012 >GLN~G 163 25.52 123.79 44.46 24.86 124.63 46.33 25.19 124.21 45.40 2 0 16.66 -999 ? O1 SO4 G2012 >ALA~G 164 31.29 122.64 42.66 32.21 122.45 43.83 31.75 122.55 43.25 2 0 14.09 -999 ? O2 SO4 G2011 >MET?G 165 31.10 120.00 39.90 29.62 116.23 41.26 30.36 118.11 40.58 2 0 12.14 -999 ? O2 SO4 G2011 >THR~G 166 31.94 120.81 36.27 33.25 122.38 35.55 32.60 121.60 35.91 2 0 18.36 -999 ? O2 SO4 G2011 >LEU~G 167 29.30 117.39 34.54 29.47 115.43 35.42 29.38 116.41 34.98 3 0 16.91 -999 ? O2 SO4 G2011 >PRO~G 168 30.90 116.75 29.92 29.75 118.44 30.86 30.32 117.60 30.39 3 0 20.88 -999 ? O2 SO4 G2011 >GLU~G 169 25.38 121.55 28.98 24.90 122.66 27.17 25.14 122.11 28.08 2 0 27.70 -999 ? O2 SO4 G2011 >ASP~G 170 25.17 114.92 27.50 24.26 115.78 25.80 24.72 115.35 26.65 2 0 26.82 -999 ? O2 SO4 G2011 >ILE~G 171 28.10 113.63 31.86 29.34 112.89 31.80 28.72 113.26 31.83 3 0 19.07 -999 ? O2 SO4 G2011 >LYS~G 172 25.07 116.19 34.19 23.66 122.16 35.98 24.37 119.18 35.08 2 0 20.21 -999 ? O1 SO4 G2012 >ALA~G 173 21.60 115.45 32.76 21.15 115.85 31.36 21.37 115.65 32.06 2 0 20.99 -999 ? O1 SO4 G2012 >LEU~G 174 23.42 110.91 32.22 23.54 108.84 31.56 23.48 109.87 31.89 3 0 20.52 -999 ? O1 SO4 G2012 >VAL~G 175 23.42 111.46 36.46 25.56 111.31 36.99 24.49 111.38 36.72 3 0 16.44 -999 ? O1 SO4 G2012 >GLY~G 176 21.42 114.32 38.08 21.22 113.53 38.00 21.32 113.93 38.04 1 0 14.40 -999 ? O1 SO4 G2012 >PRO~G 177 18.00 112.37 36.33 18.84 112.58 38.39 18.42 112.48 37.36 3 0 14.13 -999 ? O1 SO4 G2012 >GLY~G 178 20.36 109.75 40.74 20.41 110.52 40.91 20.38 110.13 40.82 1 0 11.18 -999 ? O1 SO4 G2012 >VAL~G 179 21.72 112.27 43.24 22.91 114.13 43.09 22.31 113.20 43.17 3 0 10.05 -999 ? O1 SO4 G2012 >GLY~G 180 20.31 111.51 46.71 20.17 111.04 46.07 20.24 111.27 46.39 1 0 5.75 -999 ? O1 SO4 G2012 >LEU~G 181 17.92 108.52 43.79 16.03 108.26 42.71 16.98 108.39 43.25 3 0 8.44 -999 ? O1 SO4 G2012 >ARG~G 182 15.74 106.47 50.92 13.46 105.47 52.72 14.60 105.97 51.82 2 0 -4.72 -999 ? O3 SO4 G2012s >LEU~G 183 17.77 101.12 46.22 18.15 99.49 47.51 17.96 100.31 46.87 3 0 10.70 -999 ? O3 SO4 G2012 >ASP~G 184 12.71 101.88 48.78 13.12 103.50 50.14 12.91 102.69 49.46 2 0 7.07 -999 ? O3 SO4 G2012 >ALA~G 185 12.28 105.40 45.42 13.25 106.52 45.09 12.76 105.96 45.26 2 0 8.43 -999 ? O1 SO4 G2012 >PRO~G 186 8.26 106.27 44.08 10.01 105.13 43.26 9.14 105.70 43.67 3 0 12.06 -999 ? O1 SO4 G2012 >ASN~G 187 12.02 107.43 39.32 12.92 108.87 40.66 12.47 108.15 39.99 2 0 11.55 -999 ? O1 SO4 G2012 >PHE~G 188 16.76 103.18 42.72 19.45 102.47 43.06 18.10 102.82 42.89 3 0 11.70 -999 ? O1 SO4 G2012 >SER~G 189 14.92 101.28 38.69 13.99 99.18 39.25 14.46 100.23 38.97 2 0 17.01 -999 ? O3 SO4 G2012 >ASP~G 190 13.31 104.65 35.61 11.50 103.76 34.93 12.41 104.21 35.27 2 0 18.66 -999 ? O1 SO4 G2012 >VAL~G 191 17.30 105.95 36.84 17.37 107.74 38.17 17.33 106.85 37.51 3 0 14.38 -999 ? O1 SO4 G2012 >PHE~G 192 20.37 100.82 38.72 22.40 98.90 39.13 21.38 99.86 38.93 3 0 17.16 -999 ? O1 SO4 G2012 >ASN~G 193 18.13 100.45 33.98 18.57 98.76 35.16 18.35 99.60 34.57 2 0 19.48 -999 ? O ACY C2019 >THR~G 194 19.23 104.85 32.37 17.87 106.49 32.01 18.55 105.67 32.19 2 0 19.81 -999 ? O1 SO4 G2012 >ILE~G 195 22.96 106.04 35.43 23.35 106.94 36.47 23.15 106.49 35.95 3 0 17.15 -999 ? O1 SO4 G2012 >LYS~G 196 23.92 102.05 33.40 26.03 97.18 34.23 24.98 99.61 33.81 2 0 19.50 -999 ? O ACY C2019 >SER~G 197 22.91 102.20 29.69 20.83 100.94 29.72 21.87 101.57 29.71 2 0 22.73 -999 ? O ACY C2019 >GLY~G 198 24.05 105.80 29.15 24.54 105.29 29.48 24.29 105.55 29.31 1 0 23.83 -999 ? O1 SO4 G2012 >LEU~G 199 28.05 105.14 31.81 28.14 106.54 33.50 28.09 105.84 32.66 3 0 18.87 -999 ? O2 SO4 G2011 >ARG~G 200 29.31 106.45 24.82 30.56 109.28 24.58 29.93 107.87 24.70 2 0 24.98 -999 ? O2 SO4 G2011 >TYR~G 201 36.66 103.42 28.69 39.34 103.18 29.47 38.00 103.30 29.08 3 0 19.87 -999 ? O1 SO4 G2011 >THR~G 202 35.26 107.93 28.32 35.28 108.11 26.15 35.27 108.02 27.23 2 0 22.33 -999 ? O1 SO4 G2011 >THR~G 203 32.21 109.65 29.88 30.52 109.36 28.51 31.36 109.50 29.19 2 0 21.23 -999 ? O2 SO4 G2011 >ALA~G 204 32.42 107.51 33.03 32.34 106.01 33.09 32.38 106.76 33.06 2 0 16.65 -999 ? O1 SO4 G2011 >VAL~G 205 35.98 108.74 33.48 37.97 108.28 32.77 36.97 108.51 33.12 3 0 15.17 -999 ? O1 SO4 G2011 >THR~G 206 34.73 112.30 32.84 34.18 113.40 31.02 34.45 112.85 31.93 2 0 18.20 -999 ? O2 SO4 G2011 >LEU~G 207 30.99 110.92 35.62 29.41 110.83 37.12 30.20 110.87 36.37 3 0 14.12 -999 ? O2 SO4 G2011 >LEU~G 208 35.66 109.05 37.63 36.87 107.78 38.98 36.27 108.42 38.30 3 0 10.22 -999 ? O1 SO4 G2011 >LEU~G 209 37.92 113.60 36.28 39.66 112.44 35.64 38.79 113.02 35.96 3 0 12.95 -999 ? O1 SO4 G2011 >ALA~G 210 34.37 115.82 38.09 33.07 115.96 37.28 33.72 115.89 37.68 2 0 13.41 -999 ? O2 SO4 G2011 >TYR~G 211 32.32 112.19 42.72 31.57 111.17 45.23 31.95 111.68 43.97 3 0 7.12 -999 ? O2 SO4 G2011 >PHE~G 212 37.25 111.33 43.38 36.36 109.04 44.74 36.80 110.18 44.06 3 0 -4.64 -999 ? O2 SO4 G2011s >ALA~G 213 37.74 117.32 41.79 37.62 117.90 40.41 37.68 117.61 41.10 2 0 11.36 -999 ? O2 SO4 G2011 >ALA~G 214 34.72 118.75 43.67 33.42 118.91 42.87 34.07 118.83 43.27 2 0 11.13 -999 ? O2 SO4 G2011 >ILE~G 215 34.54 114.78 46.53 35.04 113.55 47.19 34.79 114.16 46.86 3 0 4.96 -999 ? O2 SO4 G2011 >GLY~G 216 34.19 118.00 49.95 34.00 118.40 49.26 34.10 118.20 49.60 1 0 8.45 -999 ? O2 SO4 G2011 >SER~G 217 33.11 121.44 48.68 34.16 121.87 46.50 33.64 121.65 47.59 2 0 12.27 -999 ? O2 SO4 G2011 >ILE~H 4 13.60 96.64 75.15 13.63 95.30 75.45 13.62 95.97 75.30 3 0 7.52 -999 ? OXT ACY H2021 >ASN~H 5 10.35 101.14 75.11 10.70 101.80 73.10 10.52 101.47 74.10 2 0 -5.56 -999 ? OXT ACY H2021s >ILE~H 6 5.53 98.39 74.88 4.20 98.24 75.08 4.87 98.32 74.98 3 0 -4.18 -999 ? CH3 ACY H2021s >TYR~H 7 6.00 102.74 72.13 4.12 103.31 74.13 5.06 103.03 73.13 3 0 6.01 -999 ? O ACY H2021 >GLN~H 8 11.45 101.84 69.41 13.35 102.67 69.86 12.40 102.25 69.64 2 0 9.81 -999 ? OXT ACY H2021 >ASN~H 9 11.35 96.19 72.16 13.06 97.31 71.60 12.21 96.75 71.88 2 0 8.50 -999 ? OXT ACY H2021 >PRO~H 10 6.51 95.50 68.83 7.28 95.35 70.97 6.90 95.43 69.90 3 0 9.25 -999 ? OXT ACY H2021 >GLY~H 11 7.39 91.36 70.90 7.71 91.90 71.44 7.55 91.63 71.17 1 0 11.25 -999 ? OXT ACY H2021 >GLN~H 12 12.42 91.62 72.65 13.89 90.48 73.75 13.16 91.05 73.20 2 0 12.14 -999 ? OXT ACY H2021 >SER~H 13 7.94 93.59 75.92 8.72 95.71 75.12 8.33 94.65 75.52 2 0 5.32 -999 ? OXT ACY H2021 >LEU~H 14 3.83 91.47 74.29 2.27 92.80 73.64 3.05 92.14 73.96 3 0 8.83 -999 ? O1 SO4 H2010 >ALA~H 15 6.70 88.26 75.76 7.89 87.82 74.92 7.29 88.04 75.34 2 0 12.12 -999 ? O1 SO4 H2010 >ASN~H 16 8.90 90.75 79.34 10.92 90.76 78.70 9.91 90.76 79.02 2 0 10.04 -999 ? OXT ACY H2021 >ILE~H 17 3.62 90.99 79.97 2.86 92.20 80.07 3.24 91.59 80.02 3 0 8.75 -999 ? CH3 ACY H2021 >TYR~H 18 1.61 87.06 77.41 -0.90 88.28 77.03 0.35 87.67 77.22 3 0 -4.82 -999 ? O1 SO4 H2010s >LYS~H 19 6.40 84.83 80.46 11.83 82.59 80.68 9.12 83.71 80.57 2 0 17.28 -999 ? O3 SO4 H2010 >GLY~H 20 5.32 86.00 83.97 4.89 85.59 83.39 5.11 85.80 83.68 1 0 12.30 -999 ? O3 SO4 H2010 >PHE~H 21 0.37 86.79 82.43 -0.41 89.45 82.57 -0.02 88.12 82.50 3 0 7.77 -999 ? O3 SO4 H2010 >ALA~H 22 2.89 81.52 82.21 3.63 81.26 80.86 3.26 81.39 81.53 2 0 10.19 -999 ? O3 SO4 H2010 >ARG~H 23 8.69 82.54 86.65 10.28 84.16 84.53 9.48 83.35 85.59 2 0 15.81 -999 ? O1 SO4 H2008 >GLN~H 24 2.54 84.28 88.25 1.99 86.20 87.52 2.27 85.24 87.88 2 0 11.17 -999 ? O1 SO4 H2008 >CSS~H 25 0.14 79.42 85.62 -1.42 80.90 83.78 -0.64 80.16 84.70 2 0 -5.79 -999 ? O2 SO4 H2008s >ASN~H 26 1.96 75.65 84.16 2.48 73.58 84.11 2.22 74.61 84.13 2 0 7.01 -999 ? O1 SO4 H2008 >PRO~H 27 5.34 76.74 88.61 5.45 76.66 86.36 5.39 76.70 87.49 3 0 8.55 -999 ? O1 SO4 H2008 >GLY~H 28 7.01 73.71 84.25 6.59 74.34 83.95 6.80 74.02 84.10 1 0 10.91 -999 ? O1 SO4 H2008 >PHE~H 29 3.79 76.48 79.66 2.98 77.32 77.13 3.39 76.90 78.39 3 0 11.07 -999 ? O1 SO4 H2008 >VAL~H 30 8.33 75.90 78.67 10.00 74.58 77.99 9.16 75.24 78.33 3 0 15.27 -999 ? O1 SO4 H2008 >PHE~H 31 7.38 81.98 77.74 6.29 84.26 76.59 6.84 83.12 77.17 3 0 11.87 -999 ? O3 SO4 H2010 >PRO~H 32 5.82 79.51 73.49 7.90 79.71 74.34 6.86 79.61 73.91 3 0 13.40 -999 ? O3 SO4 H2010 >GLU~H 33 11.71 84.62 74.94 12.81 85.07 76.68 12.26 84.84 75.81 2 0 16.02 -999 ? OXT ACY H2021 >ALA~H 34 11.75 83.19 70.40 12.73 82.19 69.79 12.24 82.69 70.10 2 0 18.65 -999 ? O1 SO4 H2010 >GLN~H 35 8.35 80.07 67.91 9.56 78.97 69.25 8.96 79.52 68.58 2 0 17.36 -999 ? O1 SO4 H2010 >THR~H 36 6.42 84.80 70.84 5.51 84.49 72.80 5.97 84.65 71.82 2 0 10.53 -999 ? O1 SO4 H2010 >ILE~H 37 10.30 87.80 70.62 11.46 88.38 71.35 10.88 88.09 70.99 3 0 14.24 -999 ? OXT ACY H2021 >GLU~H 38 9.39 85.93 64.24 10.48 84.48 63.20 9.94 85.21 63.72 2 0 17.77 -999 ? O4 SO4 C2004 >ALA~H 39 5.07 86.75 66.27 4.19 85.69 66.93 4.63 86.22 66.60 2 0 12.22 -999 ? O1 SO4 H2010 >TRP~H 40 1.79 88.93 69.42 2.01 87.54 73.09 1.90 88.23 71.25 3 0 7.57 -999 ? O1 SO4 H2010 >ASP~H 41 8.32 91.52 66.14 9.58 92.25 67.72 8.95 91.88 66.93 2 0 12.92 -999 ? OXT ACY H2021 >ILE~H 42 4.21 89.73 62.59 3.73 88.53 61.85 3.97 89.13 62.22 3 0 15.83 -999 ? O1 SO4 H2010 >PRO~H 43 1.64 93.09 64.42 3.26 93.51 62.96 2.45 93.30 63.69 3 0 14.92 -999 ? O1 SO4 H2010 >LEU~H 44 6.71 96.59 64.69 7.80 98.44 65.33 7.25 97.51 65.01 3 0 13.01 -999 ? OXT ACY H2021 >ARG~H 45 10.40 91.96 61.59 13.22 92.28 62.73 11.81 92.12 62.16 2 0 15.67 -999 ? OXT ACY G2020 >LEU~H 46 3.87 94.31 58.27 3.23 92.40 57.41 3.55 93.36 57.84 3 0 20.33 -999 ? O1 SO4 H2010 >HIS~H 47 2.48 98.48 58.64 1.07 97.85 57.22 1.78 98.17 57.93 3 0 19.02 -999 ? O3 SO4 G2012 >PRO~H 48 9.03 99.41 57.97 7.79 99.70 59.81 8.41 99.55 58.89 3 0 13.88 -999 ? O3 SO4 G2012 >GLU~H 49 4.63 103.60 58.19 4.42 101.60 57.48 4.53 102.60 57.84 2 0 14.95 -999 ? O3 SO4 G2012 >PHE~H 50 3.22 101.12 62.91 0.92 99.89 61.78 2.07 100.51 62.35 3 0 16.44 -999 ? OXT ACY H2021 >ILE~H 51 9.01 103.58 65.38 8.62 103.75 66.84 8.81 103.67 66.11 3 0 12.09 -999 ? OXT ACY H2021 >PRO~H 52 7.12 108.28 62.79 8.90 106.91 62.60 8.01 107.60 62.69 3 0 12.61 -999 ? O2 SO4 G2012 >GLY~H 53 13.02 107.78 62.07 12.55 107.43 62.65 12.78 107.60 62.36 1 0 9.89 -999 ? O2 SO4 G2012 >GLY~H 54 13.49 105.86 65.34 13.07 106.50 65.24 13.28 106.18 65.29 1 0 11.95 -999 ? CH3 ACY G2020 >ASP~H 55 11.53 109.97 66.66 11.13 111.48 68.09 11.33 110.72 67.38 2 0 14.88 -999 ? O ACY H2021 >ILE~H 56 9.45 106.09 71.01 10.21 105.48 72.05 9.83 105.78 71.53 3 0 8.46 -999 ? OXT ACY H2021 >SER~H 57 7.43 110.35 70.54 8.96 112.17 70.00 8.19 111.26 70.27 2 0 13.59 -999 ? O ACY H2021 >LYS~H 58 6.33 110.42 66.87 8.84 115.37 65.76 7.58 112.89 66.32 2 0 14.88 -999 ? O2 SO4 G2012 >ALA~H 59 5.02 106.81 67.16 5.17 105.89 68.33 5.10 106.35 67.75 2 0 11.25 -999 ? OXT ACY H2021 >ASP~H 60 1.61 104.92 64.22 -0.39 104.63 63.56 0.61 104.77 63.89 2 0 16.97 -999 ? OXT ACY H2021 >GLN~H 61 -0.97 109.41 67.96 -1.67 111.33 67.13 -1.32 110.37 67.55 2 0 17.21 -999 ? O ACY H2021 >GLN~H 62 -5.04 104.82 64.97 -5.94 104.58 63.01 -5.49 104.70 63.99 2 0 20.23 -999 ? CH3 ACY H2021 >TYR~H 63 2.15 100.79 66.61 4.34 99.23 67.39 3.24 100.01 67.00 3 0 11.69 -999 ? OXT ACY H2021 >SER~H 64 0.57 102.94 70.48 2.11 104.65 69.93 1.34 103.80 70.21 2 0 10.39 -999 ? O ACY H2021 >THR~H 65 -3.05 102.62 71.64 -4.77 103.89 71.41 -3.91 103.26 71.52 2 0 13.54 -999 ? CH3 ACY H2021 >LEU~H 66 -3.00 98.34 69.29 -4.50 98.06 67.71 -3.75 98.20 68.50 3 0 12.99 -999 ? O1 SO4 H2010 >LEU~H 67 1.31 98.76 72.37 2.67 97.94 70.84 1.99 98.35 71.61 3 0 8.26 -999 ? CH3 ACY H2021 >ALA~H 68 -1.46 100.26 75.74 -1.92 101.74 75.74 -1.69 101.00 75.74 2 0 8.55 -999 ? CH3 ACY H2021 >GLN~H 69 -6.25 99.16 73.96 -7.32 98.83 72.11 -6.78 99.00 73.04 2 0 12.39 -999 ? O1 SO4 H2010 >GLU~H 70 -1.84 94.05 73.61 -3.12 92.32 73.68 -2.48 93.19 73.65 2 0 5.44 -999 ? O1 SO4 H2010 >ILE~H 71 0.13 97.79 78.97 1.47 98.43 79.25 0.80 98.11 79.11 3 0 5.37 -999 ? CH3 ACY H2021 >ALA~H 72 -4.17 97.30 80.48 -5.16 98.33 79.90 -4.66 97.82 80.19 2 0 11.09 -999 ? O4 SO4 H2010 >ASN~H 73 -5.49 93.15 78.16 -6.22 91.13 78.22 -5.86 92.14 78.19 2 0 -3.69 -999 ? O4 SO4 H2010s >GLY~H 74 -2.25 92.48 81.32 -2.90 92.90 81.60 -2.58 92.69 81.46 1 0 7.26 -999 ? O4 SO4 H2010 >VAL~H 75 -3.43 94.17 84.53 -3.07 96.22 85.36 -3.25 95.20 84.94 3 0 11.05 -999 ? O4 SO4 H2010 >THR~H 76 -6.93 92.63 84.30 -8.69 93.25 83.20 -7.81 92.94 83.75 2 0 8.61 -999 ? O4 SO4 H2010 >ILE~H 77 -4.34 88.83 82.58 -3.85 88.00 81.48 -4.10 88.41 82.03 3 0 -5.02 -999 ? O4 SO4 H2010s >GLY~H 78 -3.31 89.52 86.94 -4.12 89.65 86.83 -3.71 89.58 86.89 1 0 10.06 -999 ? O4 SO4 H2010 >PHE~H 79 -8.58 91.74 89.47 -10.59 91.97 91.40 -9.59 91.85 90.44 3 0 14.22 -999 ? O4 SO4 H2010 >ARG~H 80 -10.85 88.02 84.60 -10.40 86.17 82.17 -10.62 87.10 83.39 2 0 6.72 -999 ? O4 SO4 H2010 >MET?H 81 -5.65 84.96 88.36 -3.13 83.71 86.44 -4.39 84.33 87.40 2 0 7.12 -999 ? O2 SO4 H2008 >VAL~H 82 -7.17 84.80 91.84 -6.86 86.05 93.61 -7.02 85.42 92.72 3 0 9.94 -999 ? O4 SO4 H2008 >ASN~H 83 -11.99 84.68 91.39 -12.04 85.52 93.33 -12.01 85.10 92.36 2 0 12.17 -999 ? O4 SO4 H2008 >GLU~H 84 -12.17 84.19 86.95 -12.86 85.41 85.40 -12.51 84.80 86.18 2 0 10.83 -999 ? O4 SO4 H2010 >LYS~H 85 -6.88 80.90 87.34 -1.88 81.10 89.48 -4.38 81.00 88.41 2 0 -5.44 -999 ? O1 SO4 H2008s >GLU~H 86 -9.96 75.73 85.44 -8.43 74.28 85.12 -9.19 75.01 85.28 2 0 -3.92 -999 ? O3 SO4 H2008s >ARG~H 87 -12.91 81.53 81.43 -13.18 81.80 78.38 -13.05 81.67 79.91 2 0 8.78 -999 ? O2 SO4 H2010 >VAL~H 88 -7.13 82.20 82.39 -6.53 84.01 83.50 -6.83 83.10 82.94 3 0 6.73 -999 ? O3 SO4 H2010 >CSS~H 89 -4.37 79.61 82.28 -3.12 80.25 84.72 -3.74 79.93 83.50 2 0 -4.05 -999 ? O2 SO4 H2008s >ASN~H 90 -6.53 75.41 81.50 -5.29 74.74 83.09 -5.91 75.07 82.29 2 0 -3.53 -999 ? O2 SO4 H2008s >VAL~H 91 -8.33 78.25 78.20 -10.53 78.22 78.41 -9.43 78.24 78.31 3 0 8.70 -999 ? O3 SO4 H2010 >GLU~H 92 -8.85 82.88 78.66 -9.42 84.36 80.08 -9.14 83.62 79.37 2 0 -5.48 -999 ? O4 SO4 H2010s >ILE~H 93 -2.53 82.67 79.28 -1.87 83.68 80.05 -2.20 83.17 79.67 3 0 -4.39 -999 ? O3 SO4 H2010s >LEU~H 94 -1.18 77.65 78.77 0.16 77.95 80.55 -0.51 77.80 79.66 3 0 7.73 -999 ? O2 SO4 H2008 >PRO~H 95 -5.01 76.98 76.14 -3.10 77.74 75.33 -4.06 77.36 75.73 3 0 8.24 -999 ? O3 SO4 H2010 >LEU~H 96 -2.93 82.33 73.50 -2.33 84.34 72.70 -2.63 83.34 73.10 3 0 4.93 -999 ? O3 SO4 H2010 >LEU~H 97 1.88 80.87 74.96 2.30 82.67 76.21 2.09 81.77 75.59 3 0 7.94 -999 ? O3 SO4 H2010 >THR~H 98 1.43 77.22 72.39 1.17 75.28 73.36 1.30 76.25 72.87 2 0 12.35 -999 ? O3 SO4 H2010 >SER~H 99 -0.76 77.62 69.31 -2.50 79.34 69.15 -1.63 78.48 69.23 2 0 10.13 -999 ? O2 SO4 H2010 >MET?H 100 1.09 80.73 68.17 0.85 84.89 68.91 0.97 82.81 68.54 2 0 8.79 -999 ? O1 SO4 H2010 >ALA~H 101 4.51 79.11 68.48 5.14 78.61 69.75 4.82 78.86 69.12 2 0 14.07 -999 ? O3 SO4 H2010 >GLN~H 102 2.74 74.17 68.19 1.15 73.08 69.10 1.94 73.62 68.65 2 0 15.84 -999 ? O3 SO4 H2010 >ASN~H 103 0.33 78.88 64.09 -1.35 77.60 64.44 -0.51 78.24 64.27 2 0 14.87 -999 ? O2 SO4 H2010 >LEU~H 104 5.36 81.15 64.43 6.70 82.81 63.80 6.03 81.98 64.11 3 0 16.34 -999 ? O1 SO4 H2010 >ASP~H 105 7.29 76.42 64.08 8.59 77.28 65.52 7.94 76.85 64.80 2 0 19.19 -999 ? O1 SO4 H2010 >ARG~H 106 1.57 73.63 60.33 -1.25 72.70 59.64 0.16 73.17 59.98 2 0 16.56 -999 ? O4 SO4 C2001 >ILE~H 107 3.81 80.38 59.10 3.05 81.59 59.12 3.43 80.98 59.11 3 0 18.67 -999 ? O1 SO4 C2001 >LYS~H 108 8.09 79.34 58.42 11.44 81.26 63.13 9.76 80.30 60.78 2 0 17.07 -999 ? O3 SO4 C2004 >ALA~H 109 8.33 75.74 57.18 7.91 74.53 57.99 8.12 75.13 57.59 2 0 17.33 -999 ? O1 SO4 C2001 >ARG~H 110 2.06 75.67 55.42 -0.54 76.03 53.87 0.76 75.85 54.64 2 0 11.50 -999 ? O4 SO4 C2001 >PHE~H 111 4.13 80.16 53.49 1.47 79.26 53.42 2.80 79.71 53.46 3 0 13.12 -999 ? O1 SO4 C2001 >GLY~H 112 10.30 79.96 54.12 9.71 80.43 54.42 10.00 80.20 54.27 1 0 13.13 -999 ? O3 SO4 C2004 >SER~H 113 12.18 83.01 55.42 13.93 83.20 53.79 13.06 83.10 54.61 2 0 9.39 -999 ? O4 SO4 C2004 >GLY~H 114 10.18 85.48 53.31 9.81 84.88 53.68 9.99 85.18 53.50 1 0 12.89 -999 ? O4 SO4 C2004 >TYR~H 115 6.99 84.08 57.43 7.55 85.21 59.95 7.27 84.65 58.69 3 0 17.52 -999 ? O4 SO4 C2004 >LEU~H 116 6.91 89.23 56.22 7.25 90.09 58.18 7.08 89.66 57.20 3 0 17.97 -999 ? O4 SO4 C2004 >ASP~H 117 5.71 87.89 50.86 7.57 88.76 50.52 6.64 88.32 50.69 2 0 15.79 -999 ? O4 SO4 C2004 >ARG~H 118 1.86 83.69 50.99 -0.46 81.65 50.78 0.70 82.67 50.88 2 0 12.02 -999 ? O1 SO4 C2001 >PHE~H 119 1.62 88.12 57.09 2.02 85.79 58.65 1.82 86.96 57.87 3 0 18.78 -999 ? O1 SO4 H2010 >LYS~H 120 1.14 91.98 52.34 6.18 92.60 53.74 3.66 92.29 53.04 2 0 18.92 -999 ? O4 SO4 C2004 >GLY~H 121 -1.42 93.50 49.97 -1.66 93.41 50.73 -1.54 93.46 50.35 1 0 21.90 -999 ? O2 SO4 C2001 >SER~H 122 -4.41 93.44 52.33 -4.09 93.58 54.78 -4.25 93.51 53.55 2 0 21.78 -999 ? O1 SO4 H2010 >PRO~H 123 -8.39 95.35 52.84 -6.19 95.95 52.71 -7.29 95.65 52.77 3 0 20.50 -999 ? O4 SO4 H2005 >ASN~H 124 -6.05 95.25 57.37 -8.12 94.79 57.09 -7.08 95.02 57.23 2 0 20.20 -999 ? O2 SO4 H2010 >VAL~H 125 -2.81 98.58 58.18 -2.24 100.65 57.74 -2.53 99.61 57.96 3 0 21.58 -999 ? O1 SO4 H2010 >TYR~H 126 -3.64 99.78 62.61 -2.70 102.34 62.16 -3.17 101.06 62.38 3 0 18.72 -999 ? CH3 ACY H2021 >PRO~H 127 -1.95 94.48 64.81 -3.23 94.57 62.93 -2.59 94.52 63.87 3 0 13.88 -999 ? O1 SO4 H2010 >THR~H 128 -6.84 94.40 64.59 -6.30 95.47 66.36 -6.57 94.93 65.48 2 0 12.50 -999 ? O1 SO4 H2010 >ASP~H 129 -7.40 96.56 60.32 -6.89 98.63 60.62 -7.15 97.60 60.47 2 0 18.98 -999 ? O1 SO4 H2010 >VAL^H 130 -11.40 94.39 60.03 -12.82 93.27 61.29 -12.11 93.83 60.66 3 0 17.48 -999 ? O2 SO4 H2010 >GLY^H 131 -12.23 95.23 56.38 -12.35 94.43 56.58 -12.29 94.83 56.48 1 0 18.00 -999 ? O4 SO4 H2005 >PHE^H 132 -15.78 95.30 53.93 -16.81 96.83 56.04 -16.29 96.06 54.99 3 0 15.88 -999 ? O4 SO4 H2005 >SER~H 133 -13.17 90.58 51.22 -14.05 88.53 50.20 -13.61 89.55 50.71 2 0 10.57 -999 ? O4 SO4 H2005 >THR~H 134 -12.59 90.98 47.46 -10.89 91.89 46.49 -11.74 91.44 46.98 2 0 14.95 -999 ? O4 SO4 H2005 >ASP~H 135 -15.90 89.63 44.13 -16.17 91.66 43.57 -16.04 90.64 43.85 2 0 11.71 -999 ? O4 SO4 H2005 >ALA~H 136 -13.11 88.01 41.26 -13.87 87.02 40.38 -13.49 87.52 40.82 2 0 12.53 -999 ? O1 SO4 H2005 >SER~H 137 -13.52 91.47 39.68 -15.90 91.33 40.06 -14.71 91.40 39.87 2 0 13.43 -999 ? O4 SO4 H2005 >GLY~H 138 -11.07 93.11 42.10 -11.91 93.13 42.26 -11.49 93.12 42.18 1 0 16.60 -999 ? O4 SO4 H2005 >GLY~H 139 -13.97 94.93 43.83 -13.86 94.19 44.06 -13.91 94.56 43.94 1 0 15.32 -999 ? O4 SO4 H2005 >ILE~H 140 -15.94 95.66 48.14 -15.47 96.06 49.39 -15.70 95.86 48.77 3 0 14.47 -999 ? O4 SO4 H2005 >SER~H 141 -19.70 93.36 46.70 -19.64 91.37 45.22 -19.67 92.37 45.96 2 0 9.16 -999 ? O4 SO4 H2005 >GLN~H 142 -24.22 91.17 46.51 -24.09 92.68 44.98 -24.16 91.93 45.74 2 0 9.85 -999 ? O4 SO4 H2005 >GLU~H 143 -20.72 88.31 45.56 -20.41 87.10 43.84 -20.57 87.70 44.70 2 0 6.29 -999 ? O4 SO4 H2005 >SER~H 144 -17.77 89.67 49.92 -16.69 91.34 48.55 -17.23 90.51 49.23 2 0 10.19 -999 ? O4 SO4 H2005 >GLY~H 145 -17.36 89.14 53.65 -16.68 89.47 53.29 -17.02 89.31 53.47 1 0 9.67 -999 ? O3 SO4 H2005 >LEU^H 146 -15.02 89.36 57.86 -16.81 90.34 58.63 -15.91 89.85 58.24 3 0 13.23 -999 ? O3 SO4 H2005 >LEU^H 147 -10.66 90.97 54.48 -8.59 90.22 54.29 -9.63 90.60 54.38 3 0 16.33 -999 ? O1 SO4 H2005 >VAL^H 148 -9.54 90.53 59.18 -10.42 89.23 60.76 -9.98 89.88 59.97 3 0 16.21 -999 ? O2 SO4 H2010 >SER~H 149 -5.96 91.45 60.13 -4.14 90.48 61.43 -5.05 90.96 60.78 2 0 14.56 -999 ? O1 SO4 H2010 >TYR~H 150 -1.37 92.11 58.69 -0.65 94.27 60.28 -1.01 93.19 59.48 3 0 17.48 -999 ? O1 SO4 H2010 >GLY~H 151 -5.21 88.74 55.09 -5.45 88.62 55.81 -5.33 88.68 55.45 1 0 19.29 -999 ? O1 SO4 H2005 >VAL^H 152 -7.55 86.49 57.11 -7.41 85.73 59.17 -7.48 86.11 58.14 3 0 17.27 -999 ? O2 SO4 H2010 >ASN^H 153 -10.14 85.64 53.14 -11.74 86.13 51.83 -10.94 85.89 52.49 2 0 11.59 -999 ? O1 SO4 H2005 >LEU~H 154 -13.93 85.42 57.93 -12.92 85.34 59.85 -13.42 85.38 58.89 3 0 13.39 -999 ? O3 SO4 H2005 >ARG~H 155 -18.01 85.32 51.74 -20.21 83.91 50.10 -19.11 84.62 50.92 2 0 -3.38 -999 ? O1 SO4 H2005s >THR~H 156 -13.70 82.14 51.72 -12.40 83.33 50.47 -13.05 82.73 51.10 2 0 9.78 -999 ? O1 SO4 H2005 >LEU~H 157 -12.12 80.82 56.16 -11.53 79.89 58.07 -11.82 80.36 57.11 3 0 13.29 -999 ? O1 SO4 H2005 >THR~H 158 -13.54 76.64 54.26 -12.26 75.60 52.77 -12.90 76.12 53.52 2 0 12.01 -999 ? O1 SO4 H2005 >PRO~H 159 -16.59 73.87 55.05 -14.84 74.60 56.29 -15.72 74.23 55.67 3 0 11.94 -999 ? O1 SO4 H2005 >GLY~H 160 -11.81 71.98 56.24 -11.87 72.75 56.46 -11.84 72.37 56.35 1 0 15.86 -999 ? O1 SO4 H2005 >THR~H 161 -9.53 74.94 56.98 -8.66 76.45 55.71 -9.10 75.69 56.35 2 0 14.58 -999 ? O4 SO4 C2001 >TRP~H 162 -14.34 75.96 62.34 -13.08 79.55 63.35 -13.71 77.75 62.84 3 0 16.33 -999 ? O3 SO4 H2005 >GLN~H 163 -11.70 69.84 61.50 -9.92 68.73 61.93 -10.81 69.28 61.72 2 0 20.54 -999 ? O4 SO4 C2001 >ALA~H 164 -7.34 72.36 60.56 -6.88 72.38 59.10 -7.11 72.37 59.83 2 0 16.56 -999 ? O4 SO4 C2001 >MET?H 165 -6.65 75.61 62.47 -8.48 78.99 60.48 -7.56 77.30 61.48 2 0 16.76 -999 ? O2 SO4 H2010 >THR~H 166 -5.12 75.54 65.97 -3.56 74.19 66.67 -4.34 74.86 66.32 2 0 15.22 -999 ? O2 SO4 H2010 >LEU~H 167 -7.84 79.04 66.71 -7.85 81.11 65.96 -7.84 80.07 66.33 3 0 11.12 -999 ? O2 SO4 H2010 >PRO~H 168 -5.62 80.41 71.36 -7.27 79.07 70.73 -6.45 79.74 71.04 3 0 7.92 -999 ? O2 SO4 H2010 >GLU~H 169 -11.61 76.18 73.06 -12.50 75.29 71.35 -12.06 75.74 72.20 2 0 13.31 -999 ? O2 SO4 H2010 >ASP~H 170 -11.72 83.17 73.95 -12.38 82.67 75.89 -12.05 82.92 74.92 2 0 7.12 -999 ? O2 SO4 H2010 >ILE~H 171 -9.32 83.42 69.08 -8.07 84.20 68.84 -8.69 83.81 68.96 3 0 7.30 -999 ? O2 SO4 H2010 >LYS~H 172 -12.61 80.53 67.70 -13.52 76.38 66.45 -13.06 78.45 67.08 2 0 15.21 -999 ? O2 SO4 H2010 >ALA~H 173 -15.90 81.49 69.41 -16.17 81.33 70.91 -16.04 81.41 70.16 2 0 11.94 -999 ? O2 SO4 H2010 >LEU~H 174 -14.11 85.94 68.91 -13.98 88.10 68.92 -14.04 87.02 68.92 3 0 10.09 -999 ? O2 SO4 H2010 >VAL~H 175 -14.48 84.51 64.79 -12.44 84.78 64.00 -13.46 84.64 64.40 3 0 13.21 -999 ? O2 SO4 H2010 >GLY~H 176 -16.46 81.38 63.83 -16.70 82.15 63.84 -16.58 81.76 63.83 1 0 15.14 -999 ? O3 SO4 H2005 >PRO~H 177 -19.76 83.57 65.68 -19.12 83.01 63.61 -19.44 83.29 64.64 3 0 14.90 -999 ? O3 SO4 H2005 >GLY~H 178 -18.07 85.32 60.53 -17.97 84.54 60.58 -18.02 84.93 60.56 1 0 11.88 -999 ? O3 SO4 H2005 >VAL~H 179 -16.87 82.24 58.62 -15.58 80.47 59.08 -16.22 81.35 58.85 3 0 11.06 -999 ? O3 SO4 H2005 >GLY~H 180 -18.56 82.37 55.19 -18.65 82.98 55.69 -18.61 82.67 55.44 1 0 6.72 -999 ? O3 SO4 H2005 >LEU~H 181 -20.68 85.93 57.53 -22.38 86.36 58.77 -21.53 86.15 58.15 3 0 8.99 -999 ? O3 SO4 H2005 >ARG~H 182 -23.05 85.73 50.28 -24.63 86.86 47.92 -23.84 86.30 49.10 2 0 -3.77 -999 ? O4 SO4 H2005s >LEU~H 183 -21.48 92.61 52.53 -19.42 93.35 52.52 -20.45 92.98 52.52 3 0 10.81 -999 ? O4 SO4 H2005 >ASP~H 184 -26.34 91.34 51.50 -25.97 89.47 50.56 -26.15 90.41 51.03 2 0 7.10 -999 ? O4 SO4 H2005 >ALA~H 185 -26.22 88.66 55.51 -25.15 87.80 56.08 -25.68 88.23 55.79 2 0 8.35 -999 ? O3 SO4 H2005 >PRO~H 186 -30.18 87.74 57.13 -28.49 89.19 57.58 -29.34 88.47 57.36 3 0 11.34 -999 ? O3 SO4 H2005 >ASN~H 187 -26.50 87.72 61.86 -25.34 86.11 61.03 -25.92 86.91 61.45 2 0 11.69 -999 ? O3 SO4 H2005 >PHE~H 188 -21.92 91.27 57.40 -19.33 92.04 56.73 -20.63 91.66 57.07 3 0 11.95 -999 ? O3 SO4 H2005 >SER~H 189 -23.43 93.79 61.09 -25.00 94.98 59.65 -24.22 94.39 60.37 2 0 16.01 -999 ? O3 SO4 H2005 >ASP~H 190 -24.82 91.29 65.07 -26.62 92.33 65.19 -25.72 91.81 65.13 2 0 18.41 -999 ? O3 SO4 H2005 >VAL~H 191 -20.92 89.66 63.73 -20.92 87.69 62.83 -20.92 88.67 63.28 3 0 14.73 -999 ? O3 SO4 H2005 >PHE~H 192 -18.28 94.45 60.88 -16.70 96.72 60.62 -17.49 95.59 60.75 3 0 17.95 -999 ? O3 SO4 H2005 >ASN~H 193 -20.76 94.86 65.85 -20.75 96.40 67.32 -20.75 95.63 66.59 2 0 19.33 -999 ? O2 SO4 H2010 >THR~H 194 -18.44 91.48 67.72 -19.66 89.86 68.46 -19.05 90.67 68.09 2 0 15.43 -999 ? O2 SO4 H2010 >ILE~H 195 -15.01 90.10 64.43 -14.63 89.06 63.50 -14.82 89.58 63.97 3 0 14.58 -999 ? O2 SO4 H2010 >LYS~H 196 -14.08 94.32 65.59 -12.93 99.01 64.65 -13.51 96.66 65.12 2 0 17.85 -999 ? O2 SO4 H2010 >SER~H 197 -14.75 94.88 69.33 -16.84 96.07 69.29 -15.80 95.48 69.31 2 0 15.55 -999 ? O2 SO4 H2010 >GLY~H 198 -13.19 91.69 70.65 -12.80 92.05 70.07 -12.99 91.87 70.36 1 0 9.89 -999 ? O2 SO4 H2010 >LEU~H 199 -9.71 91.89 67.22 -9.45 90.28 65.72 -9.58 91.08 66.47 3 0 10.59 -999 ? O2 SO4 H2010 >ARG~H 200 -7.48 92.47 74.30 -6.40 89.65 74.90 -6.94 91.06 74.60 2 0 -3.25 -999 ? O1 SO4 H2010s >TYR~H 201 -0.77 94.28 68.96 1.82 94.32 67.85 0.52 94.30 68.41 3 0 11.08 -999 ? O1 SO4 H2010 >THR~H 202 -1.96 89.90 70.30 -1.59 90.13 72.45 -1.78 90.02 71.38 2 0 4.97 -999 ? O1 SO4 H2010 >THR~H 203 -5.06 87.84 69.59 -6.54 88.26 71.14 -5.80 88.05 70.37 2 0 -4.64 -999 ? O2 SO4 H2010s >ALA~H 204 -5.30 89.30 66.07 -5.27 90.75 65.72 -5.29 90.02 65.90 2 0 10.55 -999 ? O1 SO4 H2010 >VAL~H 205 -1.75 88.01 65.42 0.30 88.82 65.64 -0.73 88.42 65.53 3 0 10.76 -999 ? O1 SO4 H2010 >THR~H 206 -2.81 84.67 66.93 -3.08 83.94 68.96 -2.95 84.31 67.95 2 0 7.58 -999 ? O2 SO4 H2010 >LEU~H 207 -6.84 85.36 64.33 -8.71 84.98 63.32 -7.77 85.17 63.83 3 0 11.70 -999 ? O2 SO4 H2010 >LEU~H 208 -2.48 86.78 61.61 -1.47 87.84 59.97 -1.98 87.31 60.79 3 0 15.03 -999 ? O1 SO4 H2010 >LEU~H 209 0.10 82.74 63.48 1.90 84.03 63.55 1.00 83.39 63.52 3 0 13.80 -999 ? O1 SO4 H2010 >ALA~H 210 -3.55 80.07 62.76 -4.72 80.11 63.73 -4.13 80.09 63.24 2 0 13.32 -999 ? O2 SO4 H2010 >TYR~H 211 -6.28 82.43 57.65 -7.20 82.82 55.04 -6.74 82.62 56.35 3 0 17.05 -999 ? O1 SO4 H2005 >PHE~H 212 -1.52 83.38 56.38 -2.60 85.36 54.71 -2.06 84.37 55.54 3 0 17.24 -999 ? O4 SO4 C2001 >ALA~H 213 -0.52 77.90 59.05 -0.37 77.65 60.54 -0.45 77.78 59.79 2 0 18.21 -999 ? O2 SO4 H2010 >ALA~H 214 -3.70 76.06 57.97 -4.86 76.01 58.96 -4.28 76.03 58.46 2 0 16.41 -999 ? O4 SO4 C2001 >ILE~H 215 -4.78 78.76 53.88 -4.34 79.54 53.87 -4.56 79.15 53.87 3 0 12.85 -999 ? O4 SO4 C2001 >GLY~H 216 -4.17 76.89 51.32 -3.39 76.28 51.46 -3.78 76.58 51.39 1 0 9.48 -999 ? O4 SO4 C2001 >SER~H 217 -1.75 77.42 49.52 -0.54 76.86 47.47 -1.14 77.14 48.49 2 0 6.29 -999 ? O1 SO4 C2001