REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-DEC-08 3FHK COMPND UPF0403 PROTEIN YPHP; COMPND 3 CHAIN: A, D, E, F; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: BSU21860, YPHP; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR U.DEREWENDA,T.BOCZEK,D.R.COOPER,M.YU,L.HUNG,Z.S.DEREWENDA, AUTHOR 2 INTEGRATED CENTER FOR STRUCTURE AND FUNCTION INNOVATION AUTHOR 3 (ISFI) HET SO4 A 145 5 HET SO4 A 146 5 HET SO4 A 147 5 HET SO4 D 145 5 HET SO4 D 146 5 HET SO4 D 147 5 HET SO4 E 145 5 HET SO4 E 146 5 HET SO4 E 147 5 HET SO4 F 145 5 HET SO4 F 146 5 HET SO4 F 147 5 SITE 1 AC1 5 GLN D 85 LYS D 87 GLU D 88 HOH D 154 SITE 1 AC2 6 GLN A 85 ASP A 86 LYS A 87 GLU A 88 SITE 1 AC3 6 ALA A 83 ARG A 94 SER A 104 HOH A 170 SITE 1 AC4 6 LYS D 87 HOH D 175 CYS E 53 GLY E 54 SITE 1 AC5 2 ARG E 94 SER E 104 SITE 1 AC6 5 CYS D 53 GLY D 54 CYS D 55 ARG D 121 SITE 1 AC7 5 GLN E 85 LYS E 87 GLU E 88 HOH E 154 SITE 1 AC8 6 VAL A 116 HIS A 117 HIS A 143 HOH A 182 SITE 1 AC9 8 ASP E 72 LYS E 73 HOH E 172 HOH E 185 SITE 1 BC1 3 ARG D 94 SER D 104 HOH D 195 SITE 1 BC2 3 ASP F 86 LYS F 87 GLU F 88 SITE 1 BC3 6 ARG D 18 THR D 21 CYS F 53 GLY F 54 >SER~A -2 64.43 22.19 -10.65 64.75 23.78 -12.48 64.59 22.98 -11.57 2 0 8.13 -999 ? O2 SO4 F 145 >ASN~A -1 64.22 24.04 -6.21 66.20 23.44 -5.70 65.21 23.74 -5.96 2 0 11.78 -999 ? O2 SO4 F 146 >ALA~A 0 59.88 23.98 -7.84 59.39 24.71 -9.09 59.64 24.35 -8.46 2 0 11.70 -999 ? O2 SO4 F 145 >MET~A 1 58.92 20.38 -8.59 59.94 17.11 -8.95 59.43 18.74 -8.77 2 0 16.06 -999 ? O2 SO4 F 146 >SER~A 2 61.14 19.27 -5.68 63.31 18.22 -5.95 62.22 18.75 -5.81 2 0 13.91 -999 ? O1 SO4 A 145 >MET~A 3 59.56 21.74 -3.25 61.41 24.78 -2.31 60.48 23.26 -2.78 2 0 13.36 -999 ? O4 SO4 A 145 >ALA~A 4 56.12 20.42 -4.28 55.53 20.52 -5.68 55.83 20.47 -4.98 2 0 17.15 -999 ? O4 SO4 E 145 >TYR~A 5 58.48 14.65 -4.39 58.74 11.90 -4.00 58.61 13.27 -4.20 3 0 14.33 -999 ? O2 SO4 A 145 >GLU~A 6 61.03 17.59 -0.44 62.70 18.89 -0.23 61.86 18.24 -0.34 2 0 9.05 -999 ? O1 SO4 A 145 >GLU~A 7 53.62 21.17 0.60 53.87 21.63 2.65 53.74 21.40 1.62 2 0 13.70 -999 ? O4 SO4 A 145 >TYR~A 8 51.94 15.17 -2.34 49.83 13.43 -2.87 50.89 14.30 -2.61 3 0 13.30 -999 ? O4 SO4 E 145 >MET~A 9 55.23 13.88 1.23 56.01 10.71 0.32 55.62 12.29 0.77 2 0 12.90 -999 ? O2 SO4 A 146 >ARG~A 10 55.87 19.69 5.64 53.53 21.04 7.09 54.70 20.36 6.36 2 0 12.64 -999 ? O4 SO4 A 145 >GLN~A 11 50.62 18.41 3.16 50.57 19.20 5.15 50.60 18.80 4.16 2 0 15.63 -999 ? O4 SO4 A 145 >LEU~A 12 51.48 11.68 2.49 50.53 11.65 0.55 51.01 11.67 1.52 3 0 16.44 -999 ? O4 SO4 E 145 >VAL~A 13 53.41 11.83 6.58 55.57 11.69 6.72 54.49 11.76 6.65 3 0 12.02 -999 ? O2 SO4 A 145 >VAL~A 14 51.34 13.85 9.09 50.34 15.78 9.14 50.84 14.82 9.12 3 0 14.89 -999 ? O2 SO4 A 145 >PRO~A 15 48.52 10.81 7.72 49.27 11.59 9.68 48.89 11.20 8.70 3 0 17.44 -999 ? O2 SO4 A 145 >MET~A 16 52.01 8.86 10.39 53.58 7.40 6.75 52.80 8.13 8.57 2 0 12.18 -999 ? O2 SO4 A 146 >ARG~A 17 55.13 14.30 11.49 58.12 14.80 11.01 56.62 14.55 11.25 2 0 8.20 -999 ? O2 SO4 A 145 >ARG~A 18 47.49 14.64 13.45 46.54 17.02 11.79 47.01 15.83 12.62 2 0 19.49 -999 ? O2 SO4 A 145 >GLU~A 19 49.69 5.72 14.73 49.48 4.25 13.23 49.58 4.99 13.98 2 0 17.26 -999 ? O2 SO4 A 146 >LEU~A 20 53.79 8.28 17.49 54.81 6.41 17.01 54.30 7.35 17.25 3 0 15.22 -999 ? O2 SO4 A 146 >THR~A 21 52.03 12.01 18.98 52.72 13.31 17.37 52.38 12.66 18.17 2 0 16.20 -999 ? O2 SO4 A 145 >GLY~A 22 48.31 11.81 19.56 48.91 11.28 19.82 48.61 11.55 19.69 1 0 21.27 -999 ? O2 SO4 A 145 >ALA.A 23 49.21 8.94 21.86 49.53 7.57 21.30 49.37 8.25 21.58 2 0 21.48 -999 ? O3 SO4 A 146 >GLY.A 24 51.48 11.06 24.04 51.79 10.74 23.37 51.64 10.90 23.71 1 0 21.98 -999 ? O2 SO4 A 145 >PHE.A 25 54.95 7.84 21.62 54.69 5.21 22.54 54.82 6.53 22.08 3 0 17.95 -999 ? O3 SO4 A 146 >GLU^A 26 58.21 15.45 22.79 58.90 16.51 24.47 58.56 15.98 23.63 2 0 17.05 -999 ? O3 SO4 A 145 >GLU^A 27 56.76 14.24 16.57 56.24 15.25 14.80 56.50 14.74 15.68 2 0 11.63 -999 ? O2 SO4 A 145 >LEU.A 28 62.98 14.53 19.33 62.91 14.30 21.51 62.95 14.42 20.42 3 0 11.89 -999 ? O3 SO4 A 145 >THR.A 29 62.26 16.71 15.04 60.51 17.98 15.09 61.38 17.35 15.06 2 0 8.40 -999 ? O4 SO4 A 145 >THR~A 30 65.62 18.39 15.50 65.73 20.53 15.70 65.67 19.46 15.60 2 0 7.33 -999 ? O3 SO4 A 145 >ALA~A 31 69.12 17.32 16.52 70.37 17.49 15.71 69.74 17.40 16.11 2 0 6.91 -999 ? O3 SO4 A 145 >GLU~A 33 63.88 19.93 19.11 62.01 19.78 18.18 62.94 19.86 18.65 2 0 10.42 -999 ? O4 SO4 A 145 >VAL~A 34 67.09 15.22 20.72 67.42 13.59 19.30 67.26 14.41 20.01 3 0 10.69 -999 ? O3 SO4 A 145 >GLU~A 35 72.35 16.91 21.60 73.57 18.39 20.73 72.96 17.65 21.17 2 0 12.92 -999 ? O3 SO4 A 145 >ASN~A 36 66.78 19.52 24.45 67.40 21.54 24.72 67.09 20.53 24.59 2 0 15.86 -999 ? O3 SO4 A 145 >PHE~A 37 64.04 13.62 25.61 63.01 11.41 26.94 63.53 12.51 26.27 3 0 17.62 -999 ? O3 SO4 A 145 >MET~A 38 68.35 12.95 26.11 67.52 10.04 24.60 67.94 11.49 25.36 2 0 16.46 -999 ? O3 SO4 A 145 >GLU~A 39 72.40 16.06 26.66 73.69 14.39 26.89 73.04 15.23 26.77 2 0 18.62 -999 ? O3 SO4 A 145 >ALA~A 41 65.85 12.43 30.54 65.89 11.44 29.38 65.87 11.94 29.96 2 0 17.81 -999 ? O4 SO4 A 147 >GLU.A 42 66.18 12.36 35.51 65.77 14.08 36.68 65.97 13.22 36.10 2 0 21.94 -999 ? O4 SO4 A 147 >GLY.A 43 63.75 7.29 34.60 64.16 7.52 33.90 63.96 7.41 34.25 1 0 14.99 -999 ? O4 SO4 A 147 >THR^A 44 62.60 5.09 31.75 61.68 3.40 32.70 62.14 4.24 32.22 2 0 11.24 -999 ? O4 SO4 A 147 >THR^A 45 61.95 6.09 28.16 62.61 7.98 27.37 62.28 7.03 27.77 2 0 14.69 -999 ? O4 SO4 A 147 >LEU^A 46 59.07 3.70 25.07 58.61 2.12 23.63 58.84 2.91 24.35 3 0 12.24 -999 ? O4 SO4 A 147 >VAL^A 47 61.98 5.73 22.01 63.92 6.75 21.79 62.95 6.24 21.90 3 0 13.82 -999 ? O3 SO4 A 146 >VAL^A 48 60.29 4.84 18.76 58.25 4.14 18.48 59.27 4.49 18.62 3 0 12.29 -999 ? O3 SO4 A 146 >VAL^A 49 62.21 5.28 15.56 64.28 5.11 15.06 63.24 5.19 15.31 3 0 7.45 -999 ? O3 SO4 A 146 >ASN^A 50 58.40 7.07 13.38 56.39 6.71 12.78 57.39 6.89 13.08 2 0 10.84 -999 ? O2 SO4 A 146 >SER.A 51 59.25 5.20 9.43 60.00 3.40 7.94 59.63 4.30 8.69 2 0 6.05 -999 ? O2 SO4 A 146 >VAL.A 52 56.98 5.38 6.35 56.87 6.92 4.80 56.92 6.15 5.58 3 0 8.87 -999 ? O2 SO4 A 146 >CYH~A 53 57.22 1.63 5.66 60.03 1.49 5.66 58.62 1.56 5.66 2 0 7.08 -999 ? O2 SO4 A 146 >GLY~A 54 54.29 -0.77 5.88 54.94 -0.69 6.36 54.62 -0.73 6.12 1 0 13.03 -999 ? O2 SO4 A 146 >CYH~A 55 55.71 -2.54 8.90 58.38 -2.91 9.39 57.04 -2.72 9.14 2 0 10.73 -999 ? O3 SO4 A 146 >ALA~A 56 55.98 0.70 10.87 56.64 1.99 10.42 56.31 1.35 10.64 2 0 10.17 -999 ? O2 SO4 A 146 >ALA~A 57 52.26 1.19 10.10 51.71 1.49 8.69 51.98 1.34 9.40 2 0 14.56 -999 ? O2 SO4 A 146 >GLY~A 58 51.17 -2.40 10.62 51.76 -2.13 11.08 51.47 -2.26 10.85 1 0 16.79 -999 ? O3 SO4 A 146 >LEU~A 59 54.41 -4.47 13.12 54.02 -6.35 12.09 54.21 -5.41 12.60 3 0 16.00 -999 ? O3 SO4 A 146 >ALA~A 60 55.68 -0.92 15.17 56.88 -0.27 14.50 56.28 -0.59 14.84 2 0 12.05 -999 ? O3 SO4 A 146 >ARG~A 61 53.43 5.23 13.51 53.23 4.74 10.49 53.33 4.99 12.00 2 0 12.84 -999 ? O2 SO4 A 146 >PRO~A 62 50.19 -0.59 14.54 50.92 0.31 16.48 50.56 -0.14 15.51 3 0 17.87 -999 ? O3 SO4 A 146 >ALA~A 63 52.49 -2.20 19.13 53.60 -3.13 18.68 53.05 -2.66 18.91 2 0 15.93 -999 ? O4 SO4 A 147 >ALA~A 64 54.27 0.72 20.78 55.13 1.73 20.05 54.70 1.22 20.41 2 0 15.78 -999 ? O4 SO4 A 147 >THR~A 65 51.14 2.72 21.58 50.40 3.58 19.72 50.77 3.15 20.65 2 0 19.56 -999 ? O3 SO4 A 146 >GLN~A 66 47.53 -0.94 20.89 47.18 -2.34 19.31 47.35 -1.64 20.10 2 0 21.03 -999 ? O4 SO4 A 147 >ALA~A 67 51.93 -1.75 24.94 53.36 -2.11 24.49 52.64 -1.93 24.72 2 0 13.59 -999 ? O4 SO4 A 147 >VAL~A 68 52.23 1.63 26.64 53.26 3.51 26.28 52.75 2.57 26.46 3 0 15.78 -999 ? O4 SO4 A 147 >LEU~A 69 47.55 2.43 26.15 47.12 4.43 25.45 47.33 3.43 25.80 3 0 20.90 -999 ? O4 SO4 A 147 >GLN~A 70 46.52 -2.20 26.12 46.49 -3.54 24.47 46.51 -2.87 25.29 2 0 19.74 -999 ? O4 SO4 A 147 >ASN~A 71 52.11 -2.68 30.02 53.22 -4.27 30.89 52.66 -3.47 30.46 2 0 12.73 -999 ? O4 SO4 A 147 >ASP.A 72 50.49 -3.15 35.33 50.92 -2.42 37.27 50.70 -2.79 36.30 2 0 17.44 -999 ? O4 SO4 A 147 >THR.A 74 55.12 1.47 31.79 53.70 2.99 31.20 54.41 2.23 31.49 2 0 15.32 -999 ? O4 SO4 A 147 >PRO.A 75 57.84 2.80 28.68 57.35 3.42 30.79 57.60 3.11 29.73 3 0 12.42 -999 ? O4 SO4 A 147 >ASP.A 76 59.06 7.85 33.35 59.34 6.52 34.97 59.20 7.19 34.16 2 0 15.63 -999 ? O4 SO4 A 147 >ASN^A 77 59.91 9.81 28.87 60.59 10.56 30.74 60.25 10.19 29.80 2 0 17.76 -999 ? O4 SO4 A 147 >THR^A 78 57.72 8.28 25.35 55.65 7.80 25.72 56.69 8.04 25.53 2 0 17.54 -999 ? O4 SO4 A 147 >VAL^A 79 59.30 10.01 22.40 61.07 10.62 23.52 60.19 10.31 22.96 3 0 16.44 -999 ? O3 SO4 A 145 >THR^A 80 59.87 9.46 18.74 58.19 9.42 17.35 59.03 9.44 18.05 2 0 13.15 -999 ? O2 SO4 A 146 >VAL^A 81 62.12 10.42 15.89 64.10 10.10 16.73 63.11 10.26 16.31 3 0 9.97 -999 ? O4 SO4 A 146 >PHE^A 82 58.92 10.15 10.90 57.05 8.80 9.35 57.98 9.48 10.12 3 0 9.06 -999 ? O2 SO4 A 146 >ALA.A 83 63.66 8.21 10.21 64.07 6.75 10.31 63.87 7.48 10.26 2 0 -3.66 -999 ? O2 SO4 A 146s >GLY.A 84 63.94 9.40 6.62 63.71 9.92 7.21 63.83 9.66 6.91 1 0 4.25 -999 ? O2 SO4 A 146 >GLN.A 85 59.55 11.37 6.98 59.46 11.87 4.90 59.50 11.62 5.94 2 0 -8.08 -999 ? O2 SO4 A 145s >ASP~A 86 63.04 14.33 11.63 61.13 15.19 11.52 62.08 14.76 11.57 2 0 -5.80 -999 ? O2 SO4 A 145s >LYS~A 87 67.16 12.93 9.33 67.72 12.02 3.08 67.44 12.47 6.20 2 0 -6.69 -999 ? O2 SO4 A 145s >GLU~A 88 70.09 16.98 10.36 71.02 18.88 10.50 70.55 17.93 10.43 2 0 -4.42 -999 ? O3 SO4 A 145s >ALA~A 89 66.97 14.17 14.62 65.47 14.40 14.66 66.22 14.29 14.64 2 0 5.88 -999 ? O3 SO4 A 145 >THR~A 90 67.20 10.40 14.07 66.25 9.46 12.33 66.73 9.93 13.20 2 0 5.30 -999 ? O4 SO4 A 146 >ALA~A 91 70.98 10.48 13.34 71.69 11.30 12.25 71.33 10.89 12.79 2 0 7.56 -999 ? O3 SO4 A 145 >LYS~A 92 71.40 12.28 16.67 74.80 14.99 18.35 73.10 13.63 17.51 2 0 11.71 -999 ? O3 SO4 A 145 >MET~A 93 69.14 9.84 18.57 67.05 8.81 20.95 68.10 9.32 19.76 2 0 12.84 -999 ? O4 SO4 A 146 >ARG~A 94 69.70 5.84 13.53 67.95 5.00 11.14 68.82 5.42 12.33 2 0 -2.92 -999 ? O3 SO4 A 146s >GLU~A 95 75.27 10.25 17.09 75.84 12.28 17.19 75.56 11.26 17.14 2 0 12.34 -999 ? O3 SO4 A 145 >TYR.A 96 71.96 9.51 22.77 72.28 12.25 23.16 72.12 10.88 22.97 3 0 15.42 -999 ? O3 SO4 A 145 >PHE.A 97 69.85 4.01 19.93 67.32 5.20 20.16 68.58 4.60 20.05 3 0 11.47 -999 ? O3 SO4 A 146 >THR.A 98 75.79 2.51 21.51 77.29 3.33 22.85 76.54 2.92 22.18 2 0 15.05 -999 ? O1 SO4 A 147 >GLY.A 99 76.38 -0.86 19.91 75.90 -0.32 19.52 76.14 -0.59 19.72 1 0 13.17 -999 ? O1 SO4 A 147 >ALA.A 100 73.29 -0.73 17.73 71.94 -0.16 18.19 72.61 -0.44 17.96 2 0 11.60 -999 ? O3 SO4 A 146 >ALA.A 101 73.24 -0.55 13.96 73.35 -1.70 12.98 73.29 -1.13 13.47 2 0 9.78 -999 ? O3 SO4 A 146 >PRO.A 102 72.46 2.36 10.82 71.33 1.48 12.55 71.90 1.92 11.68 3 0 6.39 -999 ? O3 SO4 A 146 >SER.A 103 67.35 0.40 11.34 66.70 -1.30 12.97 67.02 -0.45 12.15 2 0 6.75 -999 ? O3 SO4 A 146 >SER.A 104 63.80 1.62 10.82 62.95 3.72 9.93 63.38 2.67 10.38 2 0 -3.83 -999 ? O3 SO4 A 146s >PRO.A 105 59.60 -0.31 11.85 61.44 0.95 11.71 60.52 0.32 11.78 3 0 7.70 -999 ? O3 SO4 A 146 >SER^A 106 63.03 0.31 15.62 65.13 1.54 15.36 64.08 0.92 15.49 2 0 7.18 -999 ? O3 SO4 A 146 >MET^A 107 62.53 0.90 19.34 58.50 -0.28 19.46 60.52 0.31 19.40 2 0 13.11 -999 ? O4 SO4 A 147 >ALA^A 108 64.70 1.53 22.39 66.00 2.34 22.22 65.35 1.93 22.31 2 0 10.64 -999 ? O1 SO4 A 147 >LEU^A 109 63.44 0.05 26.80 62.27 0.30 28.65 62.85 0.17 27.72 3 0 7.13 -999 ? O4 SO4 A 147 >LEU^A 110 66.30 5.20 27.54 66.60 5.66 25.46 66.45 5.43 26.50 3 0 12.01 -999 ? O4 SO4 A 147 >LYS^A 111 67.15 4.13 31.59 64.48 3.22 35.72 65.81 3.67 33.66 2 0 11.93 -999 ? O4 SO4 A 147 >GLY.A 112 68.40 7.70 31.69 68.11 7.14 31.08 68.25 7.42 31.39 1 0 14.64 -999 ? O4 SO4 A 147 >LYS.A 113 70.00 7.95 28.25 75.02 11.81 27.77 72.51 9.88 28.01 2 0 20.39 -999 ? O1 SO4 A 147 >GLU^A 114 72.53 2.36 29.31 73.01 1.35 31.11 72.77 1.85 30.21 2 0 10.84 -999 ? O3 SO4 A 147 >VAL^A 115 69.66 1.63 26.24 69.54 1.21 24.10 69.60 1.42 25.17 3 0 8.98 -999 ? O1 SO4 A 147 >VAL^A 116 68.45 -1.25 28.42 67.53 -0.30 30.18 67.99 -0.78 29.30 3 0 -6.11 -999 ? O4 SO4 A 147s >HIS^A 117 64.50 -4.59 25.51 63.85 -6.32 24.52 64.17 -5.46 25.01 3 0 -4.02 -999 ? O4 SO4 A 147s >PHE^A 118 68.06 -1.70 20.15 68.20 -0.17 17.82 68.13 -0.94 18.99 3 0 10.19 -999 ? O1 SO4 A 147 >ILE^A 119 62.61 -3.69 19.51 61.35 -4.17 19.96 61.98 -3.93 19.73 3 0 9.58 -999 ? O1 SO4 A 147 >PRO~A 120 66.85 -5.61 16.35 65.54 -3.80 16.49 66.19 -4.71 16.42 3 0 10.99 -999 ? O1 SO4 A 147 >ARG~A 121 63.61 -3.04 8.77 61.32 -2.51 6.80 62.46 -2.77 7.79 2 0 8.59 -999 ? O3 SO4 A 146 >HIS~A 122 66.54 -8.40 13.12 67.90 -8.51 14.71 67.22 -8.46 13.92 3 0 13.27 -999 ? O1 SO4 A 147 >GLU~A 123 63.42 -8.54 17.97 65.19 -9.65 17.68 64.31 -9.09 17.83 2 0 9.99 -999 ? O1 SO4 A 147 >ILE~A 124 59.66 -4.74 14.09 59.25 -3.40 14.57 59.45 -4.07 14.33 3 0 12.11 -999 ? O3 SO4 A 146 >GLU.A 125 60.05 -7.35 8.05 61.09 -6.37 6.51 60.57 -6.86 7.28 2 0 11.94 -999 ? O3 SO4 A 146 >GLY.A 126 57.97 -10.58 9.77 57.77 -10.17 10.43 57.87 -10.37 10.10 1 0 16.94 -999 ? O3 SO4 A 146 >HIS.A 127 58.77 -10.86 14.51 60.75 -11.55 14.55 59.76 -11.21 14.53 3 0 14.89 -999 ? O2 SO4 A 147 >ASP~A 128 51.90 -11.28 14.39 51.94 -12.71 15.95 51.92 -12.00 15.17 2 0 18.70 -999 ? O2 SO4 A 147 >MET~A 129 51.58 -7.72 16.98 50.80 -4.67 16.60 51.19 -6.19 16.79 2 0 19.15 -999 ? O2 SO4 A 147 >GLU~A 131 55.10 -13.15 17.92 56.06 -13.83 16.14 55.58 -13.49 17.03 2 0 16.10 -999 ? O2 SO4 A 147 >ILE~A 132 55.89 -6.62 18.23 56.60 -5.99 17.04 56.25 -6.31 17.64 3 0 14.18 -999 ? O2 SO4 A 147 >MET~A 133 53.84 -6.28 22.26 50.01 -4.72 22.15 51.92 -5.50 22.20 2 0 16.96 -999 ? O4 SO4 A 147 >ASN~A 135 58.97 -7.88 22.15 61.07 -7.47 22.01 60.02 -7.68 22.08 2 0 7.62 -999 ? O2 SO4 A 147 >LEU~A 136 56.82 -3.58 24.08 57.31 -1.95 22.73 57.07 -2.76 23.40 3 0 10.63 -999 ? O4 SO4 A 147 >THR~A 137 55.78 -5.47 27.82 53.86 -6.28 27.18 54.82 -5.88 27.50 2 0 11.81 -999 ? O4 SO4 A 147 >ALA~A 138 58.27 -8.06 29.06 58.72 -9.30 28.31 58.50 -8.68 28.69 2 0 7.03 -999 ? O2 SO4 A 147 >ALA~A 139 60.86 -5.29 28.74 61.28 -4.61 27.43 61.07 -4.95 28.08 2 0 4.80 -999 ? O4 SO4 A 147 >PHE~A 140 57.03 -1.63 29.00 56.75 -0.17 26.64 56.89 -0.90 27.82 3 0 10.29 -999 ? O4 SO4 A 147 >ASP~A 141 57.49 -6.69 33.26 55.42 -6.40 32.80 56.45 -6.55 33.03 2 0 10.96 -999 ? O4 SO4 A 147 >ALA~A 142 61.97 -6.01 33.52 62.80 -6.62 32.40 62.39 -6.31 32.96 2 0 4.65 -999 ? O4 SO4 A 147 >HIS~A 143 64.60 -2.93 31.83 66.10 -4.31 31.33 65.35 -3.62 31.58 3 0 -3.99 -999 ? O4 SO4 A 147s >CYH~A 144 60.04 0.00 34.35 59.56 0.59 31.67 59.80 0.30 33.01 2 0 9.66 -999 ? O4 SO4 A 147 >MET~D 1 46.21 18.28 2.06 47.60 15.29 1.56 46.91 16.78 1.81 2 0 14.29 -999 ? O4 SO4 E 145 >SER~D 2 44.02 19.31 -0.90 42.16 20.33 -2.09 43.09 19.82 -1.50 2 0 10.64 -999 ? O4 SO4 E 145 >MET~D 3 46.38 22.22 -1.65 45.01 25.33 -1.45 45.69 23.78 -1.55 2 0 13.55 -999 ? O3 SO4 D 145 >ALA~D 4 49.49 20.05 -1.47 49.96 19.30 -0.22 49.73 19.67 -0.85 2 0 15.07 -999 ? O4 SO4 E 145 >TYR~D 5 46.51 15.69 -4.79 46.15 14.12 -7.06 46.33 14.90 -5.93 3 0 7.68 -999 ? O4 SO4 E 145 >GLU~D 7 51.76 22.75 -4.98 52.25 23.99 -6.64 52.01 23.37 -5.81 2 0 14.41 -999 ? O1 SO4 D 145 >TYR~D 8 52.39 16.08 -6.05 54.24 14.10 -6.65 53.31 15.09 -6.35 3 0 13.70 -999 ? O4 SO4 E 145 >MET~D 9 49.95 17.56 -9.89 49.50 14.45 -10.10 49.72 16.01 -9.99 2 0 9.17 -999 ? O4 SO4 E 145 >ARG~D 10 49.03 24.81 -10.11 46.45 24.26 -8.50 47.74 24.53 -9.30 2 0 8.89 -999 ? O1 SO4 D 145 >GLN~D 11 54.75 22.26 -8.64 55.18 23.90 -9.92 54.96 23.08 -9.28 2 0 12.14 -999 ? O4 SO4 F 147 >LEU~D 12 54.31 16.20 -11.19 52.73 14.75 -11.32 53.52 15.47 -11.26 3 0 13.23 -999 ? O4 SO4 E 145 >VAL~D 13 52.47 17.93 -15.15 50.31 18.11 -14.71 51.39 18.02 -14.93 3 0 11.70 -999 ? O1 SO4 D 145 >VAL~D 14 54.35 21.10 -16.11 55.28 22.80 -15.10 54.82 21.95 -15.60 3 0 9.32 -999 ? O4 SO4 F 147 >PRO~D 15 57.71 18.33 -16.21 56.46 19.41 -17.73 57.09 18.87 -16.97 3 0 11.18 -999 ? O3 SO4 F 147 >MET~D 16 54.10 17.33 -20.20 54.50 15.44 -17.38 54.30 16.39 -18.79 2 0 12.19 -999 ? O4 SO4 D 146 >ARG~D 17 50.49 22.49 -18.10 47.42 22.33 -17.74 48.95 22.41 -17.92 2 0 8.19 -999 ? O1 SO4 D 145 >ARG~D 18 57.07 24.59 -20.04 57.20 27.33 -18.69 57.14 25.96 -19.37 2 0 -3.66 -999 ? O4 SO4 F 147s >GLU~D 19 56.83 17.08 -25.45 56.61 15.01 -25.10 56.72 16.05 -25.28 2 0 12.77 -999 ? O1 SO4 D 146 >LEU~D 20 52.22 20.64 -26.19 51.29 18.79 -26.85 51.75 19.72 -26.52 3 0 10.52 -999 ? O3 SO4 F 147 >THR~D 21 54.20 24.65 -25.70 53.74 25.18 -23.62 53.97 24.91 -24.66 2 0 -4.09 -999 ? O3 SO4 F 147s >GLY~D 22 57.88 24.10 -26.48 57.22 23.89 -26.97 57.55 23.99 -26.73 1 0 6.39 -999 ? O3 SO4 F 147 >ALA.D 23 56.67 23.15 -29.93 56.13 21.75 -30.12 56.40 22.45 -30.02 2 0 10.28 -999 ? O3 SO4 F 147 >GLY.D 24 54.53 26.24 -30.31 54.16 25.58 -29.98 54.34 25.91 -30.14 1 0 8.31 -999 ? O3 SO4 F 147 >PHE.D 25 51.02 22.24 -29.89 51.07 20.41 -31.98 51.05 21.32 -30.94 3 0 12.12 -999 ? O3 SO4 F 147 >GLU^D 26 47.26 29.02 -27.27 46.50 30.77 -28.15 46.88 29.89 -27.71 2 0 9.34 -999 ? O2 SO4 F 147 >GLU^D 27 48.04 24.70 -22.12 49.72 24.16 -20.94 48.88 24.43 -21.53 2 0 6.96 -999 ? O2 SO4 F 147 >LEU.D 28 42.72 26.23 -24.90 42.61 27.17 -26.88 42.67 26.70 -25.89 3 0 11.99 -999 ? O2 SO4 F 147 >THR.D 29 43.00 25.91 -20.06 44.65 27.04 -19.22 43.82 26.47 -19.64 2 0 8.00 -999 ? O4 SO4 D 145 >THR~D 30 39.37 26.98 -19.60 39.75 29.00 -18.95 39.56 27.99 -19.27 2 0 7.08 -999 ? O4 SO4 D 145 >ALA~D 31 36.09 26.32 -21.38 34.77 26.02 -20.72 35.43 26.17 -21.05 2 0 7.86 -999 ? O4 SO4 D 145 >GLU~D 33 41.37 30.75 -22.17 43.25 30.25 -21.32 42.31 30.50 -21.74 2 0 10.39 -999 ? O4 SO4 D 145 >VAL~D 34 38.40 27.09 -25.89 38.15 24.91 -25.61 38.27 26.00 -25.75 3 0 11.34 -999 ? O4 SO4 D 145 >GLU~D 35 33.31 28.25 -25.39 32.05 28.99 -23.86 32.68 28.62 -24.62 2 0 12.85 -999 ? O4 SO4 D 145 >ASN~D 36 37.99 32.83 -26.63 38.91 34.52 -27.52 38.45 33.68 -27.07 2 0 16.39 -999 ? O2 SO4 F 147 >PHE~D 37 41.46 28.64 -30.60 42.66 27.48 -32.82 42.06 28.06 -31.71 3 0 15.07 -999 ? O2 SO4 F 147 >MET~D 38 37.29 28.19 -31.88 38.29 24.94 -31.90 37.79 26.57 -31.89 2 0 17.03 -999 ? O1 SO4 D 147 >GLU~D 39 32.78 31.69 -31.59 32.34 29.64 -31.96 32.56 30.66 -31.77 2 0 19.53 -999 ? O4 SO4 D 145 >LYS~D 40 38.02 33.31 -33.87 40.04 37.60 -29.65 39.03 35.45 -31.76 2 0 17.40 -999 ? O2 SO4 F 147 >ALA~D 41 39.99 30.43 -35.42 39.95 28.97 -34.97 39.97 29.70 -35.20 2 0 18.73 -999 ? O2 SO4 F 147 >GLU.D 42 40.36 33.29 -39.06 40.97 35.23 -39.64 40.67 34.26 -39.35 2 0 22.21 -999 ? O2 SO4 F 147 >GLY.D 43 42.28 28.15 -41.43 41.87 27.98 -40.74 42.08 28.06 -41.09 1 0 22.35 -999 ? O2 SO4 F 147 >THR^D 44 43.54 24.82 -40.23 44.69 24.08 -41.89 44.12 24.45 -41.06 2 0 22.31 -999 ? O2 SO4 F 147 >THR^D 45 44.25 23.78 -36.67 43.40 25.08 -35.15 43.82 24.43 -35.91 2 0 17.12 -999 ? O2 SO4 F 147 >LEU^D 46 47.28 20.34 -35.21 47.95 18.32 -34.84 47.62 19.33 -35.02 3 0 17.17 -999 ? O1 SO4 D 147 >VAL^D 47 44.21 20.13 -31.69 42.24 20.67 -30.97 43.23 20.40 -31.33 3 0 13.50 -999 ? O1 SO4 D 147 >VAL^D 48 46.18 17.82 -29.42 48.27 17.23 -29.45 47.23 17.53 -29.44 3 0 12.13 -999 ? O1 SO4 D 147 >VAL^D 49 44.14 16.34 -26.57 42.08 15.63 -26.43 43.11 15.99 -26.50 3 0 7.25 -999 ? O1 SO4 D 147 >ASN^D 50 47.81 16.96 -23.52 49.83 16.45 -23.06 48.82 16.70 -23.29 2 0 10.66 -999 ? O3 SO4 D 147 >SER.D 51 47.03 13.37 -21.20 46.72 11.11 -22.04 46.88 12.24 -21.62 2 0 6.36 -999 ? O3 SO4 D 147 >VAL.D 52 49.30 12.00 -18.47 49.11 11.67 -16.33 49.21 11.83 -17.40 3 0 8.10 -999 ? O4 SO4 D 146 >CYH~D 53 49.77 8.50 -19.95 48.32 8.11 -22.27 49.05 8.31 -21.11 2 0 -3.45 -999 ? O1 SO4 D 146s >GLY~D 54 52.72 6.74 -21.60 52.09 6.96 -22.01 52.40 6.85 -21.80 1 0 -3.56 -999 ? O4 SO4 D 146s >CYH~D 55 51.47 6.72 -25.17 48.71 6.60 -25.56 50.09 6.66 -25.36 2 0 -3.55 -999 ? O1 SO4 D 146s >ALA~D 56 50.95 10.48 -24.95 50.17 11.25 -23.88 50.56 10.87 -24.41 2 0 6.61 -999 ? O1 SO4 D 146 >ALA~D 57 54.57 10.75 -23.83 55.08 10.21 -22.51 54.82 10.48 -23.17 2 0 7.81 -999 ? O4 SO4 D 146 >GLY~D 58 56.19 8.29 -26.21 55.50 8.60 -26.46 55.84 8.45 -26.33 1 0 8.49 -999 ? O1 SO4 D 146 >LEU~D 59 52.91 7.43 -29.33 53.57 5.35 -29.53 53.24 6.39 -29.43 3 0 8.06 -999 ? O1 SO4 D 146 >ALA~D 60 51.30 11.40 -29.50 50.02 11.53 -28.70 50.66 11.46 -29.10 2 0 9.12 -999 ? O1 SO4 D 146 >ARG~D 61 52.79 15.64 -24.57 53.08 13.72 -22.18 52.94 14.68 -23.38 2 0 9.65 -999 ? O1 SO4 D 146 >PRO~D 62 56.74 11.88 -28.47 55.86 13.55 -29.66 56.30 12.72 -29.06 3 0 12.37 -999 ? O1 SO4 D 146 >ALA~D 63 54.38 12.73 -33.22 53.34 11.64 -33.34 53.86 12.18 -33.28 2 0 13.37 -999 ? O1 SO4 D 146 >ALA~D 64 52.37 15.94 -33.19 51.35 16.38 -32.12 51.86 16.16 -32.65 2 0 15.13 -999 ? O1 SO4 D 146 >THR~D 65 55.37 18.20 -32.52 56.06 17.72 -30.55 55.71 17.96 -31.54 2 0 13.55 -999 ? O3 SO4 F 147 >GLN~D 66 59.02 14.85 -34.04 59.64 12.81 -34.08 59.33 13.83 -34.06 2 0 17.39 -999 ? O1 SO4 D 146 >ALA~D 67 54.87 16.71 -37.78 53.48 16.15 -37.58 54.17 16.43 -37.68 2 0 19.27 -999 ? O1 SO4 D 146 >VAL~D 68 54.15 20.44 -37.53 53.35 20.97 -35.56 53.75 20.70 -36.54 3 0 16.28 -999 ? O3 SO4 F 147 >LEU~D 69 58.79 20.84 -36.10 60.91 21.28 -35.71 59.85 21.06 -35.91 3 0 15.97 -999 ? O3 SO4 F 147 >GLN~D 70 59.20 16.58 -39.89 60.36 14.90 -39.30 59.78 15.74 -39.59 2 0 22.20 -999 ? O3 SO4 F 147 >ASN~D 71 54.77 18.39 -42.28 53.81 17.47 -43.95 54.29 17.93 -43.12 2 0 24.30 -999 ? O3 SO4 F 147 >ASP.D 72 56.37 20.94 -46.94 57.35 22.49 -47.95 56.86 21.72 -47.45 2 0 26.30 -999 ? O3 SO4 F 147 >LYS.D 73 52.36 21.89 -45.17 47.56 23.05 -46.85 49.96 22.47 -46.01 2 0 26.19 -999 ? O2 SO4 F 147 >THR.D 74 51.15 22.59 -41.62 53.15 23.19 -41.04 52.15 22.89 -41.33 2 0 19.55 -999 ? O3 SO4 F 147 >PRO.D 75 48.48 21.84 -38.31 48.75 23.46 -39.84 48.61 22.65 -39.07 3 0 18.92 -999 ? O2 SO4 F 147 >ASP.D 76 46.76 28.48 -39.90 46.60 28.09 -41.98 46.68 28.28 -40.94 2 0 21.00 -999 ? O2 SO4 F 147 >ASN^D 77 45.71 27.47 -35.10 44.82 28.95 -36.38 45.27 28.21 -35.74 2 0 16.68 -999 ? O2 SO4 F 147 >THR^D 78 48.37 24.53 -33.01 50.46 24.58 -33.63 49.41 24.56 -33.32 2 0 12.87 -999 ? O2 SO4 F 147 >VAL^D 79 46.53 24.21 -29.70 44.74 25.32 -30.30 45.63 24.76 -30.00 3 0 12.21 -999 ? O2 SO4 F 147 >THR^D 80 46.07 21.65 -26.97 47.74 21.05 -25.70 46.90 21.35 -26.33 2 0 11.07 -999 ? O2 SO4 F 147 >VAL^D 81 43.68 20.79 -24.17 41.72 20.64 -25.11 42.70 20.72 -24.64 3 0 10.08 -999 ? O4 SO4 D 147 >PHE^D 82 46.95 18.42 -19.68 48.99 16.73 -18.80 47.97 17.58 -19.24 3 0 9.14 -999 ? O3 SO4 D 147 >ALA.D 83 42.56 15.81 -20.67 42.42 14.55 -21.52 42.49 15.18 -21.10 2 0 3.72 -999 ? O3 SO4 D 147 >GLY.D 84 42.03 15.11 -16.98 42.27 15.84 -17.21 42.15 15.47 -17.09 1 0 4.36 -999 ? O3 SO4 D 147 >GLN.D 85 46.38 17.07 -16.06 46.26 16.35 -14.05 46.32 16.71 -15.05 2 0 -7.08 -999 ? O4 SO4 E 145s >ASP~D 86 42.69 21.82 -18.52 44.49 22.67 -17.80 43.59 22.24 -18.16 2 0 5.88 -999 ? O1 SO4 D 145 >GLU~D 88 36.72 24.08 -17.53 35.80 25.71 -16.53 36.26 24.90 -17.03 2 0 -4.47 -999 ? O4 SO4 D 145s >ALA~D 89 38.57 22.99 -21.27 40.04 23.31 -21.13 39.31 23.15 -21.20 2 0 6.42 -999 ? O4 SO4 D 145 >THR~D 90 38.67 19.42 -22.52 39.96 17.79 -22.00 39.32 18.60 -22.26 2 0 5.65 -999 ? O4 SO4 D 147 >ALA~D 91 34.93 18.78 -22.30 34.08 18.82 -21.03 34.51 18.80 -21.67 2 0 7.61 -999 ? O2 SO4 D 145 >LYS~D 92 34.27 22.04 -24.13 30.45 24.91 -24.00 32.36 23.47 -24.06 2 0 12.34 -999 ? O2 SO4 D 145 >MET~D 93 36.69 21.28 -26.98 38.69 22.07 -29.50 37.69 21.67 -28.24 2 0 13.28 -999 ? O1 SO4 D 147 >ARG~D 94 36.67 15.01 -24.88 38.70 13.25 -23.41 37.69 14.13 -24.15 2 0 -2.86 -999 ? O1 SO4 D 147s >GLU~D 95 30.71 19.93 -25.97 29.88 21.51 -24.84 30.29 20.72 -25.40 2 0 12.78 -999 ? O2 SO4 D 145 >TYR~D 96 34.09 23.12 -30.93 33.38 25.62 -29.92 33.74 24.37 -30.43 3 0 16.35 -999 ? O2 SO4 D 145 >PHE.D 97 36.53 17.10 -31.39 38.85 18.54 -30.81 37.69 17.82 -31.10 3 0 11.59 -999 ? O1 SO4 D 147 >THR.D 98 30.57 16.22 -33.19 29.78 17.77 -34.46 30.17 17.00 -33.82 2 0 17.57 -999 ? O1 SO4 D 147 >GLY.D 99 31.56 12.96 -34.88 31.97 13.18 -34.24 31.77 13.07 -34.56 1 0 15.73 -999 ? O1 SO4 D 147 >ALA.D 100 34.40 11.77 -32.66 35.74 12.49 -32.65 35.07 12.13 -32.66 2 0 11.77 -999 ? O1 SO4 D 147 >ALA.D 101 34.25 9.61 -29.53 34.27 8.10 -29.50 34.26 8.86 -29.52 2 0 10.22 -999 ? O1 SO4 D 147 >PRO.D 102 34.13 10.79 -25.45 35.78 10.57 -26.98 34.96 10.68 -26.22 3 0 6.83 -999 ? O1 SO4 D 147 >SER.D 103 39.77 9.43 -25.98 40.50 8.95 -28.27 40.14 9.19 -27.13 2 0 6.93 -999 ? O1 SO4 D 147 >SER.D 104 43.14 10.63 -24.78 42.69 10.93 -22.43 42.92 10.78 -23.60 2 0 -2.69 -999 ? O1 SO4 D 147s >PRO.D 105 47.49 9.88 -26.30 45.48 10.59 -25.65 46.49 10.23 -25.97 3 0 7.01 -999 ? O1 SO4 D 146 >SER^D 106 43.73 12.02 -29.32 41.63 12.94 -28.45 42.68 12.48 -28.89 2 0 7.01 -999 ? O1 SO4 D 147 >MET^D 107 44.22 14.59 -32.10 48.34 14.05 -32.61 46.28 14.32 -32.35 2 0 13.68 -999 ? O1 SO4 D 146 >ALA^D 108 41.98 16.60 -34.42 40.67 17.05 -33.77 41.33 16.83 -34.10 2 0 13.28 -999 ? O1 SO4 D 147 >LEU^D 109 43.30 17.98 -38.80 44.59 19.21 -40.10 43.95 18.60 -39.45 3 0 19.47 -999 ? O1 SO4 D 147 >LEU^D 110 39.88 22.32 -36.84 39.48 21.40 -34.92 39.68 21.86 -35.88 3 0 17.58 -999 ? O1 SO4 D 147 >LYS^D 111 39.19 23.75 -40.86 34.94 22.73 -45.34 37.07 23.24 -43.10 2 0 26.66 -999 ? O1 SO4 D 147 >GLY.D 112 37.46 26.57 -39.03 37.85 25.84 -38.77 37.66 26.20 -38.90 1 0 23.15 -999 ? O1 SO4 D 147 >LYS.D 113 35.82 24.78 -36.10 31.96 28.90 -35.81 33.89 26.84 -35.95 2 0 22.92 -999 ? O4 SO4 D 145 >GLU^D 114 33.87 20.59 -40.22 32.54 20.78 -41.85 33.21 20.68 -41.03 2 0 23.42 -999 ? O1 SO4 D 147 >VAL^D 115 36.80 18.50 -37.66 37.00 16.96 -36.12 36.90 17.73 -36.89 3 0 16.70 -999 ? O1 SO4 D 147 >VAL^D 116 38.41 17.43 -40.92 39.24 18.61 -42.55 38.83 18.02 -41.74 3 0 21.07 -999 ? O1 SO4 D 147 >HIS^D 117 42.64 13.28 -40.26 43.53 11.38 -40.28 43.08 12.33 -40.27 3 0 18.74 -999 ? O1 SO4 D 147 >PHE^D 118 39.19 12.33 -34.30 39.14 12.22 -31.51 39.17 12.27 -32.90 3 0 11.20 -999 ? O1 SO4 D 147 >ILE^D 119 44.68 10.81 -34.72 45.99 10.63 -35.35 45.33 10.72 -35.04 3 0 14.26 -999 ? O1 SO4 D 147 >PRO~D 120 40.20 7.71 -33.51 41.85 8.75 -32.40 41.03 8.23 -32.95 3 0 11.63 -999 ? O1 SO4 D 147 >ARG~D 121 43.86 5.23 -25.60 46.15 5.26 -23.58 45.00 5.24 -24.59 2 0 -3.39 -999 ? O1 SO4 D 146s >HIS~D 122 41.35 3.15 -32.06 40.18 3.65 -33.73 40.77 3.40 -32.89 3 0 13.52 -999 ? O1 SO4 D 146 >GLU~D 123 43.56 5.55 -35.59 43.98 4.16 -37.15 43.77 4.86 -36.37 2 0 15.57 -999 ? O1 SO4 D 146 >ILE~D 124 47.98 7.36 -30.60 48.16 8.84 -30.41 48.07 8.10 -30.50 3 0 8.69 -999 ? O1 SO4 D 146 >GLU.D 125 46.98 1.61 -27.45 47.46 1.48 -25.41 47.22 1.55 -26.43 2 0 4.34 -999 ? O3 SO4 D 146 >GLY.D 126 49.84 0.24 -30.52 49.98 0.98 -30.79 49.91 0.61 -30.65 1 0 9.11 -999 ? O3 SO4 D 146 >HIS.D 127 49.29 2.66 -34.56 47.41 1.85 -35.01 48.35 2.25 -34.79 3 0 12.55 -999 ? O1 SO4 D 146 >ASP~D 128 56.10 2.71 -34.19 56.30 2.66 -36.29 56.20 2.68 -35.24 2 0 15.55 -999 ? O1 SO4 D 146 >MET~D 129 56.36 7.10 -34.23 56.80 9.56 -32.62 56.58 8.33 -33.43 2 0 13.39 -999 ? O1 SO4 D 146 >GLU~D 131 51.70 3.54 -38.28 51.68 1.46 -37.85 51.69 2.50 -38.07 2 0 15.84 -999 ? O1 SO4 D 146 >ILE~D 132 51.63 8.38 -35.02 51.26 8.19 -33.71 51.44 8.28 -34.36 3 0 12.48 -999 ? O1 SO4 D 146 >MET~D 133 53.60 10.90 -38.21 56.44 12.42 -36.70 55.02 11.66 -37.45 2 0 17.55 -999 ? O1 SO4 D 146 >LYS~D 134 52.54 9.83 -41.70 57.90 8.35 -42.71 55.22 9.09 -42.20 2 0 22.18 -999 ? O1 SO4 D 146 >ASN~D 135 48.42 9.09 -39.26 46.29 9.12 -39.01 47.35 9.10 -39.14 2 0 17.29 -999 ? O1 SO4 D 146 >LEU~D 136 50.24 13.98 -38.38 49.61 14.23 -36.33 49.92 14.11 -37.35 3 0 17.48 -999 ? O1 SO4 D 146 >THR~D 137 51.46 14.56 -42.45 53.39 13.64 -42.24 52.42 14.10 -42.34 2 0 21.94 -999 ? O1 SO4 D 146 >ALA~D 138 49.04 13.02 -44.97 48.62 11.57 -45.05 48.83 12.29 -45.01 2 0 23.50 -999 ? O1 SO4 D 146 >ALA~D 139 46.30 14.96 -43.24 45.92 14.86 -41.76 46.11 14.91 -42.50 2 0 21.10 -999 ? O1 SO4 D 147 >PHE~D 140 49.77 18.41 -41.39 49.94 18.30 -38.61 49.86 18.35 -40.00 3 0 21.16 -999 ? O3 SO4 F 147 >ASP~D 141 49.79 16.40 -47.71 51.83 16.46 -47.15 50.81 16.43 -47.43 2 0 27.32 -999 ? O1 SO4 D 146 >ALA~D 142 45.31 17.05 -47.85 44.57 15.77 -47.46 44.94 16.41 -47.66 2 0 26.43 -999 ? O1 SO4 D 147 >HIS~D 143 42.30 18.36 -44.92 41.35 16.49 -45.06 41.82 17.43 -44.99 3 0 24.04 -999 ? O1 SO4 D 147 >SER.E -2 62.64 2.26 -26.17 62.29 0.53 -24.46 62.46 1.40 -25.31 2 0 -12.25 -999 ? O1 SO4 E 147s >ASN~E -1 64.28 6.41 -27.73 62.26 7.14 -27.77 63.27 6.78 -27.75 2 0 14.12 -999 ? O1 SO4 D 146 >ALA~E 0 65.88 8.10 -24.09 66.92 9.16 -24.39 66.40 8.63 -24.24 2 0 17.60 -999 ? O3 SO4 F 146 >MET~E 1 62.54 9.96 -23.96 60.92 12.54 -23.13 61.73 11.25 -23.55 2 0 13.65 -999 ? O4 SO4 D 146 >SER~E 2 60.42 6.84 -23.35 61.32 4.94 -24.60 60.87 5.89 -23.98 2 0 11.79 -999 ? O4 SO4 D 146 >MET~E 3 62.93 5.58 -20.78 66.21 3.91 -22.91 64.57 4.74 -21.85 2 0 15.69 -999 ? O1 SO4 E 147 >ALA~E 4 63.15 8.92 -18.98 63.75 10.20 -19.54 63.45 9.56 -19.26 2 0 14.66 -999 ? O4 SO4 D 146 >TYR~E 5 57.06 9.70 -19.81 54.46 10.03 -18.92 55.76 9.86 -19.36 3 0 7.78 -999 ? O4 SO4 D 146 >GLU~E 6 58.34 3.48 -17.41 58.63 1.67 -18.43 58.49 2.57 -17.92 2 0 7.23 -999 ? O1 SO4 E 147 >GLU~E 7 63.35 6.90 -13.66 63.12 5.46 -12.08 63.23 6.18 -12.87 2 0 13.48 -999 ? O1 SO4 E 147 >TYR~E 8 58.96 12.40 -14.77 57.77 14.79 -13.93 58.36 13.60 -14.35 3 0 13.64 -999 ? O4 SO4 D 146 >MET~E 9 56.05 8.80 -13.87 53.35 10.26 -14.78 54.70 9.53 -14.32 2 0 8.67 -999 ? O4 SO4 D 146 >ARG~E 10 59.75 2.89 -11.89 61.67 1.46 -9.96 60.71 2.17 -10.92 2 0 11.15 -999 ? O1 SO4 E 147 >GLN~E 11 61.37 8.28 -9.52 61.55 6.87 -7.96 61.46 7.57 -8.74 2 0 15.00 -999 ? O4 SO4 E 147 >LEU~E 12 55.52 11.62 -10.35 53.80 11.86 -11.63 54.66 11.74 -10.99 3 0 12.71 -999 ? O4 SO4 D 146 >VAL~E 13 53.29 8.11 -8.20 52.86 6.78 -9.89 53.08 7.44 -9.05 3 0 11.64 -999 ? O4 SO4 E 147 >VAL~E 14 55.45 6.97 -5.28 57.58 6.64 -4.85 56.51 6.80 -5.07 3 0 14.59 -999 ? O4 SO4 E 147 >PRO~E 15 54.71 11.05 -3.79 54.01 8.97 -3.33 54.36 10.01 -3.56 3 0 16.21 -999 ? O2 SO4 A 146 >MET~E 16 50.28 7.83 -4.02 49.28 9.76 -7.60 49.78 8.79 -5.81 2 0 10.52 -999 ? O4 SO4 E 145 >ARG~E 17 54.01 2.74 -5.98 52.98 1.06 -8.35 53.50 1.90 -7.16 2 0 8.30 -999 ? O4 SO4 E 147 >ARG~E 18 56.41 5.37 0.51 59.27 6.35 -0.03 57.84 5.86 0.24 2 0 9.66 -999 ? O2 SO4 A 146 >GLU~E 19 47.35 7.78 1.02 46.43 9.64 0.62 46.89 8.71 0.82 2 0 13.35 -999 ? O3 SO4 E 145 >LEU~E 20 47.85 2.52 -0.06 45.94 2.96 -1.07 46.89 2.74 -0.56 3 0 15.02 -999 ? O4 SO4 E 146 >THR~E 21 51.56 1.25 2.08 52.94 1.39 0.45 52.25 1.32 1.27 2 0 14.96 -999 ? O2 SO4 A 146 >GLY~E 22 52.13 3.60 5.01 51.40 3.28 4.77 51.76 3.44 4.89 1 0 13.80 -999 ? O2 SO4 A 146 >ALA.E 23 48.67 2.49 6.11 47.45 3.06 5.41 48.06 2.78 5.76 2 0 18.42 -999 ? O2 SO4 A 146 >GLY.E 24 49.46 -1.22 5.99 49.28 -0.90 5.28 49.37 -1.06 5.64 1 0 17.56 -999 ? O2 SO4 A 146 >PHE.E 25 46.16 -0.70 1.91 43.56 -0.04 2.67 44.86 -0.37 2.29 3 0 17.41 -999 ? O4 SO4 E 146 >GLU^E 26 50.99 -7.00 -0.08 50.46 -9.03 0.12 50.73 -8.02 0.02 2 0 16.93 -999 ? O3 SO4 E 147 >GLU^E 27 52.05 -1.39 -2.93 53.18 -0.02 -4.08 52.62 -0.70 -3.51 2 0 12.21 -999 ? O4 SO4 E 147 >LEU.E 28 49.10 -6.99 -5.96 48.62 -8.45 -4.40 48.86 -7.72 -5.18 3 0 11.79 -999 ? O3 SO4 E 147 >THR.E 29 52.45 -4.74 -8.71 54.29 -4.33 -7.65 53.37 -4.54 -8.18 2 0 8.74 -999 ? O3 SO4 E 147 >THR~E 30 52.34 -7.71 -11.08 54.05 -8.98 -11.50 53.19 -8.34 -11.29 2 0 7.06 -999 ? O3 SO4 E 147 >ALA~E 31 49.95 -10.19 -12.67 49.92 -10.57 -14.15 49.94 -10.38 -13.41 2 0 7.01 -999 ? O3 SO4 E 147 >GLU~E 33 53.88 -9.93 -7.24 54.72 -8.04 -6.81 54.30 -8.99 -7.03 2 0 10.45 -999 ? O3 SO4 E 147 >VAL~E 34 47.98 -10.95 -7.97 46.62 -9.54 -8.95 47.30 -10.25 -8.46 3 0 10.72 -999 ? O3 SO4 E 147 >GLU~E 35 47.67 -14.65 -11.39 48.11 -15.88 -13.04 47.89 -15.27 -12.21 2 0 12.72 -999 ? O3 SO4 E 147 >PHE~E 37 46.73 -11.65 -2.51 44.84 -10.81 -0.62 45.79 -11.23 -1.57 3 0 17.19 -999 ? O3 SO4 E 147 >MET~E 38 44.21 -14.25 -4.72 42.40 -11.48 -4.82 43.30 -12.87 -4.77 2 0 16.36 -999 ? O3 SO4 E 147 >GLU~E 39 45.50 -19.45 -7.21 44.26 -18.53 -8.65 44.88 -18.99 -7.93 2 0 17.88 -999 ? O3 SO4 E 147 >ALA~E 41 44.02 -15.73 -0.04 43.34 -14.60 -0.79 43.68 -15.17 -0.41 2 0 20.34 -999 ? O3 SO4 E 147 >GLU.E 42 42.85 -18.97 3.27 43.30 -20.58 4.55 43.08 -19.77 3.91 2 0 27.69 -999 ? O3 SO4 E 147 >GLY.E 43 39.81 -14.65 5.45 39.84 -14.63 4.61 39.82 -14.64 5.03 1 0 26.34 -999 ? O3 SO4 E 146 >THR^E 44 38.67 -11.24 4.22 37.35 -10.63 5.81 38.01 -10.94 5.02 2 0 24.55 -999 ? O4 SO4 E 146 >THR^E 45 40.47 -8.78 1.97 41.99 -9.57 0.65 41.23 -9.17 1.31 2 0 19.43 -999 ? O3 SO4 E 146 >LEU^E 46 39.99 -3.93 2.00 39.04 -2.06 1.32 39.51 -2.99 1.66 3 0 17.15 -999 ? O4 SO4 E 146 >VAL^E 47 41.34 -4.48 -2.41 41.54 -5.90 -4.06 41.44 -5.19 -3.23 3 0 13.73 -999 ? O4 SO4 E 146 >VAL^E 48 41.93 -0.89 -3.42 42.19 0.83 -2.10 42.06 -0.03 -2.76 3 0 12.03 -999 ? O4 SO4 E 146 >VAL^E 49 42.08 -0.18 -7.12 41.00 -0.88 -8.86 41.54 -0.53 -7.99 3 0 7.23 -999 ? O4 SO4 E 146 >ASN^E 50 45.61 2.95 -6.14 46.15 4.86 -5.39 45.88 3.91 -5.76 2 0 10.56 -999 ? O4 SO4 E 146 >SER.E 51 44.74 5.45 -9.63 42.53 6.41 -9.95 43.64 5.93 -9.79 2 0 5.94 -999 ? O4 SO4 E 146 >VAL.E 52 46.30 8.82 -10.41 48.26 9.26 -11.24 47.28 9.04 -10.82 3 0 8.66 -999 ? O3 SO4 E 145 >CYH~E 53 43.40 11.23 -9.96 41.30 9.32 -9.90 42.35 10.28 -9.93 2 0 -3.59 -999 ? O3 SO4 E 145s >GLY~E 54 41.76 13.76 -7.66 41.51 13.01 -7.81 41.63 13.39 -7.73 1 0 -3.42 -999 ? O4 SO4 E 145s >CYH~E 55 39.02 11.29 -6.76 36.80 9.55 -7.09 37.91 10.42 -6.93 2 0 -4.87 -999 ? O3 SO4 E 145s >ALA~E 56 41.56 8.74 -5.57 42.61 8.06 -6.41 42.09 8.40 -5.99 2 0 6.65 -999 ? O3 SO4 E 145 >ALA~E 57 43.50 11.44 -3.70 44.19 12.60 -4.38 43.85 12.02 -4.04 2 0 7.62 -999 ? O4 SO4 E 145 >GLY~E 58 40.57 13.06 -1.95 40.47 12.28 -2.06 40.52 12.67 -2.00 1 0 8.53 -999 ? O3 SO4 E 145 >ALA~E 60 39.26 6.70 -2.08 39.57 6.18 -3.47 39.42 6.44 -2.78 2 0 9.16 -999 ? O3 SO4 E 145 >ARG~E 61 45.92 6.78 -2.60 46.25 8.88 -4.81 46.09 7.83 -3.71 2 0 9.53 -999 ? O3 SO4 E 145 >PRO~E 62 41.76 10.35 1.35 41.91 8.22 2.08 41.83 9.29 1.71 3 0 12.67 -999 ? O3 SO4 E 145 >ALA~E 63 38.47 6.58 3.17 37.33 6.58 2.14 37.90 6.58 2.65 2 0 13.83 -999 ? O3 SO4 E 145 >ALA~E 64 40.09 3.19 2.73 40.82 2.72 1.47 40.45 2.95 2.10 2 0 15.25 -999 ? O3 SO4 E 145 >THR~E 65 42.86 3.92 5.24 44.26 5.31 4.32 43.56 4.61 4.78 2 0 16.97 -999 ? O3 SO4 E 145 >GLN~E 66 40.67 8.06 7.95 39.95 9.75 6.88 40.31 8.90 7.42 2 0 17.41 -999 ? O3 SO4 E 145 >ALA~E 67 38.00 2.79 7.68 37.21 2.37 6.45 37.60 2.58 7.07 2 0 19.58 -999 ? O3 SO4 E 145 >VAL~E 68 40.64 0.08 8.00 41.99 -1.03 6.68 41.32 -0.48 7.34 3 0 21.87 -999 ? O3 SO4 E 145 >LEU~E 69 43.49 2.36 11.03 43.22 4.45 11.64 43.35 3.41 11.33 3 0 22.74 -999 ? O2 SO4 A 146 >GLN~E 70 39.25 5.62 12.24 38.21 7.23 11.30 38.73 6.43 11.77 2 0 22.23 -999 ? O3 SO4 E 145 >ASN~E 71 36.24 -0.23 11.22 34.19 -0.81 11.27 35.21 -0.52 11.25 2 0 25.75 -999 ? O3 SO4 E 145 >ASP.E 72 35.53 -3.04 16.01 35.91 -4.67 17.31 35.72 -3.85 16.66 2 0 -31.81 -999 ? O4 SO4 A 147s >LYS.E 73 36.01 -5.34 12.25 32.96 -2.55 13.93 34.48 -3.95 13.09 2 0 -29.11 -999 ? O3 SO4 E 145s >THR.E 74 38.46 -5.05 9.38 39.83 -3.76 10.39 39.14 -4.41 9.89 2 0 25.68 -999 ? O4 SO4 E 146 >PRO.E 75 39.21 -5.43 5.11 39.40 -6.72 6.95 39.31 -6.07 6.03 3 0 22.35 -999 ? O4 SO4 E 146 >ASP.E 76 42.17 -11.38 7.21 40.73 -12.20 8.52 41.45 -11.79 7.86 2 0 27.39 -999 ? O4 SO4 E 146 >ASN^E 77 44.50 -9.53 3.28 44.59 -11.53 4.01 44.54 -10.53 3.64 2 0 22.54 -999 ? O3 SO4 E 147 >THR^E 78 44.64 -5.11 2.74 44.96 -3.88 4.47 44.80 -4.49 3.61 2 0 20.39 -999 ? O4 SO4 E 146 >VAL^E 79 45.95 -5.05 -0.79 46.32 -6.94 -1.81 46.13 -6.00 -1.30 3 0 15.87 -999 ? O3 SO4 E 147 >THR^E 80 46.17 -2.64 -3.72 47.19 -0.74 -3.58 46.68 -1.69 -3.65 2 0 12.92 -999 ? O4 SO4 E 146 >VAL^E 81 46.66 -2.57 -7.47 45.32 -4.15 -8.22 45.99 -3.36 -7.84 3 0 9.87 -999 ? O3 SO4 E 146 >PHE^E 82 48.89 2.86 -8.80 48.90 5.63 -8.55 48.89 4.24 -8.68 3 0 9.35 -999 ? O1 SO4 E 146 >ALA.E 83 45.28 1.21 -12.18 43.77 1.51 -12.15 44.53 1.36 -12.17 2 0 3.73 -999 ? O4 SO4 E 146 >GLY.E 84 47.02 2.89 -15.13 47.43 2.38 -14.63 47.22 2.64 -14.88 1 0 4.06 -999 ? O1 SO4 E 146 >GLN.E 85 50.54 4.45 -12.15 51.60 5.57 -13.62 51.07 5.01 -12.89 2 0 -7.00 -999 ? O4 SO4 D 146s >ASP~E 86 50.67 -1.90 -11.43 52.34 -1.12 -10.36 51.50 -1.51 -10.90 2 0 5.81 -999 ? O4 SO4 E 147 >LYS~E 87 48.36 -2.41 -15.78 51.22 0.56 -19.95 49.79 -0.93 -17.86 2 0 3.24 -999 ? O3 SO4 D 146s >GLU~E 88 51.04 -7.41 -15.13 52.89 -8.22 -15.75 51.96 -7.81 -15.44 2 0 -4.32 -999 ? O3 SO4 E 147s >ALA~E 89 48.38 -6.29 -12.14 49.22 -5.58 -11.09 48.80 -5.94 -11.61 2 0 5.74 -999 ? O3 SO4 E 147 >THR~E 90 45.03 -4.49 -12.22 45.10 -2.35 -12.72 45.06 -3.42 -12.47 2 0 5.50 -999 ? O3 SO4 E 146 >ALA~E 91 43.78 -6.32 -15.32 44.47 -6.42 -16.68 44.13 -6.37 -16.00 2 0 7.68 -999 ? O3 SO4 E 147 >LYS~E 92 44.58 -9.56 -13.51 45.20 -13.79 -15.23 44.89 -11.67 -14.37 2 0 11.75 -999 ? O3 SO4 E 147 >MET~E 93 42.83 -8.42 -10.33 42.44 -8.56 -7.04 42.63 -8.49 -8.68 2 0 12.85 -999 ? O3 SO4 E 146 >ARG~E 94 40.04 -3.67 -13.76 40.59 -0.68 -14.00 40.31 -2.18 -13.88 2 0 -2.65 -999 ? O3 SO4 E 146s >GLU~E 95 41.17 -11.05 -15.69 42.79 -12.18 -16.41 41.98 -11.61 -16.05 2 0 12.09 -999 ? O3 SO4 E 147 >TYR~E 96 40.70 -12.77 -9.19 42.82 -14.56 -9.45 41.76 -13.66 -9.32 3 0 15.39 -999 ? O3 SO4 E 147 >PHE.E 97 36.87 -7.29 -9.19 38.74 -6.31 -7.39 37.81 -6.80 -8.29 3 0 11.43 -999 ? O3 SO4 E 146 >THR.E 98 33.10 -11.45 -11.94 32.66 -13.56 -11.78 32.88 -12.50 -11.86 2 0 17.57 -999 ? O3 SO4 E 146 >GLY.E 99 30.44 -9.29 -13.58 31.02 -9.00 -13.13 30.73 -9.15 -13.36 1 0 15.43 -999 ? O3 SO4 E 146 >ALA.E 100 31.70 -6.02 -12.15 32.55 -5.90 -10.90 32.13 -5.96 -11.53 2 0 12.47 -999 ? O3 SO4 E 146 >ALA.E 101 32.52 -3.10 -14.44 31.54 -2.01 -14.82 32.03 -2.55 -14.63 2 0 10.60 -999 ? O2 SO4 E 146 >PRO.E 102 36.22 -2.96 -16.56 35.43 -1.97 -14.70 35.83 -2.46 -15.63 3 0 6.88 -999 ? O3 SO4 E 146 >SER.E 103 36.53 1.77 -12.90 34.82 1.50 -11.18 35.67 1.63 -12.04 2 0 7.17 -999 ? O4 SO4 E 146 >SER.E 104 39.14 3.68 -10.92 40.64 4.49 -12.65 39.89 4.09 -11.79 2 0 -2.51 -999 ? O4 SO4 E 146s >PRO.E 105 39.11 6.37 -7.05 39.26 4.82 -8.67 39.19 5.59 -7.86 3 0 7.09 -999 ? O3 SO4 E 145 >SER^E 106 37.28 1.40 -6.92 37.63 -0.26 -8.65 37.46 0.57 -7.78 2 0 7.38 -999 ? O4 SO4 E 146 >MET^E 107 37.35 -1.07 -4.02 37.70 1.80 -0.95 37.53 0.36 -2.49 2 0 13.91 -999 ? O4 SO4 E 146 >ALA^E 108 36.39 -4.70 -3.48 36.77 -5.68 -4.59 36.58 -5.19 -4.03 2 0 13.66 -999 ? O4 SO4 E 146 >LEU^E 109 34.64 -6.24 0.79 34.94 -7.03 2.83 34.79 -6.63 1.81 3 0 19.78 -999 ? O4 SO4 E 146 >LEU^E 110 38.06 -10.49 -1.26 38.54 -9.92 -3.30 38.30 -10.20 -2.28 3 0 17.79 -999 ? O3 SO4 E 146 >LYS^E 111 35.93 -13.36 1.30 35.78 -16.27 5.29 35.85 -14.81 3.30 2 0 27.80 -999 ? O3 SO4 E 146 >GLY.E 112 38.58 -15.70 -0.02 38.30 -14.91 -0.23 38.44 -15.31 -0.13 1 0 23.08 -999 ? O3 SO4 E 146 >LYS.E 113 38.72 -14.87 -3.73 39.83 -18.63 -7.88 39.28 -16.75 -5.80 2 0 20.50 -999 ? O3 SO4 E 147 >GLU^E 114 33.32 -14.66 -2.07 31.42 -15.56 -1.68 32.37 -15.11 -1.87 2 0 24.01 -999 ? O3 SO4 E 146 >VAL^E 115 33.84 -10.52 -4.30 33.03 -9.30 -5.92 33.43 -9.91 -5.11 3 0 17.32 -999 ? O3 SO4 E 146 >VAL^E 116 31.55 -10.07 -1.32 31.63 -10.68 0.77 31.59 -10.37 -0.28 3 0 21.52 -999 ? O4 SO4 E 146 >HIS^E 117 30.22 -4.31 -0.44 29.24 -2.45 -0.47 29.73 -3.38 -0.45 3 0 19.02 -999 ? O4 SO4 E 146 >PHE^E 118 32.75 -3.74 -6.88 34.15 -2.36 -8.84 33.45 -3.05 -7.86 3 0 11.63 -999 ? O4 SO4 E 146 >ILE^E 119 32.95 0.69 -3.34 32.71 1.50 -2.10 32.83 1.09 -2.72 3 0 14.42 -999 ? O4 SO4 E 146 >PRO~E 120 30.28 1.10 -8.17 32.41 1.12 -7.41 31.35 1.11 -7.79 3 0 11.90 -999 ? O4 SO4 E 146 >ARG~E 121 35.13 7.35 -11.61 37.29 9.52 -11.36 36.21 8.44 -11.49 2 0 -3.50 -999 ? O3 SO4 E 145s >HIS~E 122 28.33 4.73 -9.74 27.22 2.96 -9.46 27.77 3.85 -9.60 3 0 14.20 -999 ? O4 SO4 E 146 >GLU~E 123 29.22 2.91 -5.45 27.20 2.88 -4.90 28.21 2.90 -5.18 2 0 16.19 -999 ? O3 SO4 E 145 >ILE~E 124 34.51 6.66 -4.93 35.74 6.01 -4.61 35.13 6.34 -4.77 3 0 9.10 -999 ? O3 SO4 E 145 >GLU~E 125 33.16 11.55 -9.08 33.87 11.52 -11.08 33.52 11.53 -10.08 2 0 4.87 -999 ? O2 SO4 E 145 >GLY.E 126 30.04 12.49 -6.01 30.47 12.11 -5.43 30.26 12.30 -5.72 1 0 9.55 -999 ? O2 SO4 E 145 >HIS.E 127 28.90 9.45 -2.82 27.48 8.53 -4.06 28.19 8.99 -3.44 3 0 13.42 -999 ? O2 SO4 E 145 >ASP~E 128 31.54 13.83 1.70 33.12 14.76 2.77 32.33 14.29 2.24 2 0 14.67 -999 ? O2 SO4 E 145 >MET~E 129 34.15 10.79 3.30 37.12 10.11 2.99 35.63 10.45 3.14 2 0 13.66 -999 ? O3 SO4 E 145 >GLU~E 130 29.15 10.98 6.97 28.24 12.58 8.03 28.69 11.78 7.50 2 0 21.41 -999 ? O3 SO4 E 145 >GLU~E 131 27.63 10.15 2.05 26.84 11.06 0.31 27.23 10.61 1.18 2 0 16.21 -999 ? O2 SO4 E 145 >ILE~E 132 33.38 6.79 0.92 34.16 7.10 -0.13 33.77 6.95 0.39 3 0 13.16 -999 ? O3 SO4 E 145 >MET~E 133 33.24 5.41 5.18 36.10 7.57 7.39 34.67 6.49 6.29 2 0 18.60 -999 ? O3 SO4 E 145 >LYS~E 134 29.72 4.32 6.15 25.39 7.97 5.32 27.56 6.14 5.73 2 0 21.33 -999 ? O3 SO4 E 145 >ASN~E 135 29.93 2.82 1.58 29.73 1.43 -0.03 29.83 2.13 0.77 2 0 17.70 -999 ? O3 SO4 E 145 >LEU~E 136 34.37 1.47 3.93 36.01 1.37 2.51 35.19 1.42 3.22 3 0 17.81 -999 ? O3 SO4 E 145 >THR~E 137 32.59 0.02 7.51 32.93 1.87 8.60 32.76 0.94 8.06 2 0 22.49 -999 ? O3 SO4 E 145 >ALA~E 138 29.06 -1.31 7.01 27.94 -0.61 6.27 28.50 -0.96 6.64 2 0 23.85 -999 ? O3 SO4 E 145 >ALA~E 139 30.58 -3.81 4.60 31.35 -3.46 3.34 30.96 -3.64 3.97 2 0 21.19 -999 ? O4 SO4 E 146 >PHE~E 140 35.18 -3.18 6.92 37.01 -2.11 5.14 36.10 -2.64 6.03 3 0 21.73 -999 ? O4 SO4 E 146 >ASP~E 141 29.53 -3.91 10.39 30.41 -2.15 11.16 29.97 -3.03 10.77 2 0 27.33 -999 ? O3 SO4 E 145 >ALA~E 142 28.65 -7.38 7.76 27.88 -6.94 6.51 28.26 -7.16 7.14 2 0 26.58 -999 ? O4 SO4 E 146 >HIS~E 143 30.68 -9.32 4.19 29.13 -8.70 2.93 29.90 -9.01 3.56 3 0 24.23 -999 ? O4 SO4 E 146 >CYH~E 144 34.65 -8.34 8.29 34.93 -10.09 10.46 34.79 -9.21 9.38 2 0 28.68 -999 ? O4 SO4 E 146 >ASN~F -1 66.49 11.81 -3.86 64.90 13.09 -4.46 65.69 12.45 -4.16 2 0 12.77 -999 ? O1 SO4 A 145 >ALA~F 0 65.51 9.43 -7.38 64.85 8.09 -7.00 65.18 8.76 -7.19 2 0 14.45 -999 ? O1 SO4 A 146 >MET~F 1 62.73 11.97 -8.02 59.23 12.78 -8.63 60.98 12.38 -8.32 2 0 16.99 -999 ? O4 SO4 D 146 >SER~F 2 65.16 14.77 -8.86 67.00 14.86 -7.30 66.08 14.82 -8.08 2 0 13.55 -999 ? O2 SO4 F 146 >MET~F 3 67.37 12.47 -10.96 70.50 12.57 -10.60 68.94 12.52 -10.78 2 0 12.38 -999 ? O3 SO4 F 146 >ALA~F 4 64.27 11.40 -12.88 63.12 10.59 -12.29 63.69 11.00 -12.58 2 0 16.38 -999 ? O4 SO4 D 146 >TYR~F 5 62.35 17.38 -12.77 61.59 19.88 -13.76 61.97 18.63 -13.26 3 0 12.41 -999 ? O2 SO4 F 146 >GLU~F 6 68.48 17.26 -13.70 67.76 18.23 -11.97 68.12 17.74 -12.84 2 0 8.48 -999 ? O2 SO4 F 146 >GLU~F 7 67.94 11.01 -16.40 69.33 11.33 -17.96 68.64 11.17 -17.18 2 0 12.70 -999 ? O3 SO4 F 146 >TYR~F 8 60.56 13.91 -18.24 58.14 14.22 -19.58 59.35 14.06 -18.91 3 0 13.31 -999 ? O4 SO4 D 146 >MET~F 9 63.72 17.55 -18.88 61.41 19.66 -17.97 62.56 18.61 -18.42 2 0 11.43 -999 ? O3 SO4 F 147 >ARG~F 10 70.59 15.46 -19.97 72.52 13.75 -21.63 71.56 14.60 -20.80 2 0 10.65 -999 ? O3 SO4 F 146 >GLN~F 11 65.64 12.33 -22.55 67.44 12.41 -23.70 66.54 12.37 -23.13 2 0 14.61 -999 ? O3 SO4 F 146 >LEU~F 12 61.65 17.84 -22.08 59.51 17.59 -22.24 60.58 17.71 -22.16 3 0 11.86 -999 ? O3 SO4 F 147 >VAL~F 13 64.53 19.83 -24.47 65.64 21.30 -23.28 65.08 20.56 -23.88 3 0 12.14 -999 ? O2 SO4 F 146 >VAL~F 14 66.39 17.91 -27.20 67.32 15.94 -27.46 66.85 16.92 -27.33 3 0 14.72 -999 ? O3 SO4 F 146 >PRO~F 15 62.28 18.01 -28.44 64.22 18.54 -29.41 63.25 18.28 -28.92 3 0 14.29 -999 ? O3 SO4 F 147 >MET~F 16 63.99 22.51 -29.02 61.69 22.97 -25.52 62.84 22.74 -27.27 2 0 8.73 -999 ? O3 SO4 F 147 >ARG~F 17 69.86 20.68 -26.50 71.09 22.03 -24.03 70.47 21.36 -25.26 2 0 8.55 -999 ? O3 SO4 F 146 >ARG~F 18 68.09 16.93 -32.42 68.92 14.22 -31.22 68.50 15.57 -31.82 2 0 18.11 -999 ? O3 SO4 F 146 >GLU~F 19 63.97 25.34 -34.66 61.97 25.94 -34.33 62.97 25.64 -34.50 2 0 13.70 -999 ? O3 SO4 F 147 >LEU~F 20 68.83 26.60 -32.68 67.72 28.38 -32.11 68.28 27.49 -32.40 3 0 15.63 -999 ? O1 SO4 F 145 >THR~F 21 71.48 23.48 -34.45 71.57 22.07 -32.84 71.52 22.78 -33.65 2 0 16.84 -999 ? O3 SO4 F 146 >GLY~F 22 69.77 22.28 -37.61 70.03 23.07 -37.43 69.90 22.67 -37.52 1 0 21.61 -999 ? O3 SO4 F 147 >ALA.F 23 70.17 25.82 -38.89 69.08 26.81 -38.56 69.62 26.32 -38.73 2 0 21.02 -999 ? O3 SO4 F 147 >GLY.F 24 73.85 26.24 -38.05 73.36 26.36 -37.44 73.61 26.30 -37.75 1 0 21.57 -999 ? O1 SO4 F 146 >PHE.F 25 71.66 29.27 -34.42 70.37 31.46 -35.58 71.01 30.37 -35.00 3 0 18.10 -999 ? O1 SO4 F 145 >GLU^F 26 78.60 26.90 -33.78 80.61 27.54 -33.68 79.61 27.22 -33.73 2 0 18.30 -999 ? O1 SO4 F 146 >GLU^F 27 73.40 23.72 -29.13 72.53 22.03 -28.21 72.97 22.87 -28.67 2 0 12.11 -999 ? O3 SO4 F 146 >LEU.F 28 77.70 28.29 -26.03 78.90 29.05 -27.65 78.30 28.67 -26.84 3 0 11.49 -999 ? O1 SO4 F 146 >THR.F 29 76.54 24.61 -23.08 76.69 22.67 -24.03 76.61 23.64 -23.55 2 0 7.96 -999 ? O3 SO4 F 146 >THR~F 30 79.18 25.47 -20.49 81.23 24.80 -20.37 80.21 25.14 -20.43 2 0 7.53 -999 ? O1 SO4 F 146 >ALA~F 31 80.52 28.75 -19.14 80.78 29.03 -17.67 80.65 28.89 -18.41 2 0 7.30 -999 ? O1 SO4 F 146 >GLU~F 32 84.94 26.52 -18.66 85.39 24.60 -17.94 85.16 25.56 -18.30 2 0 10.73 -999 ? O1 SO4 F 146 >GLU~F 33 81.85 24.65 -24.68 80.22 23.30 -24.58 81.03 23.98 -24.63 2 0 9.89 -999 ? O1 SO4 F 146 >VAL~F 34 80.90 30.43 -23.96 79.09 31.21 -23.05 79.99 30.82 -23.50 3 0 10.45 -999 ? O1 SO4 F 146 >GLU~F 35 85.42 32.76 -20.47 85.94 32.12 -18.52 85.68 32.44 -19.50 2 0 13.37 -999 ? O1 SO4 F 146 >PHE~F 37 81.79 31.69 -29.52 80.73 32.94 -31.78 81.26 32.31 -30.65 3 0 17.16 -999 ? O1 SO4 F 146 >MET~F 38 83.45 35.10 -27.14 80.08 36.28 -26.60 81.77 35.69 -26.87 2 0 15.99 -999 ? O1 SO4 F 146 >GLU~F 39 87.73 35.06 -24.64 87.07 36.96 -23.97 87.40 36.01 -24.30 2 0 18.67 -999 ? O1 SO4 F 146 >ALA.F 41 84.97 35.83 -31.76 83.74 36.09 -30.91 84.35 35.96 -31.33 2 0 20.22 -999 ? O1 SO4 F 146 >GLU.F 42 87.87 37.66 -34.72 89.46 36.97 -35.92 88.66 37.31 -35.32 2 0 27.09 -999 ? O1 SO4 F 146 >GLY.F 43 82.86 39.97 -36.92 82.80 39.82 -36.09 82.83 39.90 -36.50 1 0 26.25 -999 ? O4 SO4 F 145 >THR^F 44 79.20 39.83 -36.05 78.33 40.98 -37.65 78.76 40.40 -36.85 2 0 24.71 -999 ? O4 SO4 F 145 >THR^F 45 77.48 37.20 -33.93 78.62 35.82 -32.70 78.05 36.51 -33.32 2 0 19.38 -999 ? O1 SO4 F 145 >LEU^F 46 72.76 36.32 -34.60 70.59 36.27 -34.50 71.68 36.29 -34.55 3 0 18.20 -999 ? O4 SO4 F 145 >VAL^F 47 73.19 34.96 -30.12 74.49 35.04 -28.36 73.84 35.00 -29.24 3 0 13.93 -999 ? O4 SO4 F 145 >VAL^F 48 69.85 33.30 -29.56 68.45 32.50 -31.01 69.15 32.90 -30.29 3 0 13.12 -999 ? O4 SO4 F 145 >VAL^F 49 68.97 32.73 -25.92 69.39 33.87 -24.12 69.18 33.30 -25.02 3 0 8.00 -999 ? O4 SO4 F 145 >ASN^F 50 67.26 28.36 -26.83 65.86 27.24 -27.98 66.56 27.80 -27.41 2 0 11.62 -999 ? O3 SO4 F 147 >SER.F 51 63.84 28.83 -24.02 61.99 30.02 -22.97 62.92 29.42 -23.50 2 0 6.35 -999 ? O1 SO4 F 147 >VAL.F 52 61.28 26.12 -23.25 60.63 24.86 -21.58 60.95 25.49 -22.42 3 0 6.04 -999 ? O3 SO4 F 147 >CYH~F 53 58.53 28.76 -23.59 59.26 30.27 -21.34 58.90 29.51 -22.47 2 0 -3.81 -999 ? O1 SO4 F 147s >GLY~F 54 55.90 29.03 -26.32 56.47 29.55 -26.21 56.19 29.29 -26.27 1 0 -3.94 -999 ? O3 SO4 F 147s >CYH~F 55 57.19 32.26 -27.85 58.04 33.79 -25.69 57.61 33.02 -26.77 2 0 4.81 -999 ? O1 SO4 F 147 >ALA~F 56 60.62 30.66 -28.30 61.41 29.90 -27.25 61.01 30.28 -27.77 2 0 7.43 -999 ? O1 SO4 F 147 >ALA~F 57 58.97 27.93 -30.32 58.01 26.88 -29.76 58.49 27.40 -30.04 2 0 7.87 -999 ? O3 SO4 F 147 >GLY~F 58 56.51 30.04 -32.26 57.22 30.34 -32.10 56.87 30.19 -32.18 1 0 9.75 -999 ? O1 SO4 F 147 >LEU~F 59 57.91 34.35 -31.93 55.83 34.58 -31.31 56.87 34.47 -31.62 3 0 9.78 -999 ? O1 SO4 F 147 >ALA~F 60 62.11 33.43 -31.71 62.62 33.25 -30.28 62.36 33.34 -31.00 2 0 10.59 -999 ? O1 SO4 F 147 >ARG~F 61 64.06 27.24 -30.88 61.86 26.04 -29.07 62.96 26.64 -29.97 2 0 9.38 -999 ? O3 SO4 F 147 >PRO~F 62 59.79 29.91 -35.27 61.89 30.45 -35.86 60.84 30.18 -35.57 3 0 13.98 -999 ? O1 SO4 F 147 >ALA~F 63 62.35 34.23 -36.90 61.89 35.32 -35.93 62.12 34.77 -36.41 2 0 15.35 -999 ? O1 SO4 F 147 >ALA~F 64 66.04 33.73 -36.13 66.64 33.20 -34.84 66.34 33.47 -35.49 2 0 16.57 -999 ? O1 SO4 F 147 >THR~F 65 66.47 30.95 -38.70 65.59 29.13 -37.90 66.03 30.04 -38.30 2 0 18.30 -999 ? O1 SO4 F 147 >GLN~F 66 61.94 31.78 -41.19 59.88 32.25 -40.84 60.91 32.02 -41.02 2 0 18.77 -999 ? O1 SO4 F 147 >ALA~F 67 66.23 35.91 -40.74 66.29 36.63 -39.41 66.26 36.27 -40.08 2 0 20.67 -999 ? O1 SO4 F 147 >VAL~F 68 69.77 34.53 -41.16 71.20 33.59 -39.81 70.49 34.06 -40.49 3 0 23.42 -999 ? O1 SO4 F 147 >LEU~F 69 67.85 31.75 -44.50 68.56 29.75 -44.92 68.21 30.75 -44.71 3 0 25.41 -999 ? O1 SO4 F 147 >GLN~F 70 64.33 34.56 -45.99 62.34 34.63 -45.23 63.33 34.60 -45.61 2 0 23.88 -999 ? O1 SO4 F 147 >ASN.F 71 69.11 39.09 -44.45 68.96 41.21 -44.25 69.03 40.15 -44.35 2 0 27.39 -999 ? O1 SO4 F 147 >ASP.F 72 72.08 40.94 -48.93 70.79 40.55 -50.56 71.44 40.74 -49.74 2 0 33.20 -999 ? O1 SO4 F 147 >LYS.F 73 73.65 41.22 -44.76 74.47 46.53 -45.40 74.06 43.88 -45.08 2 0 32.19 -999 ? O4 SO4 F 145 >THR.F 74 73.95 38.49 -42.14 73.41 36.93 -43.54 73.68 37.71 -42.84 2 0 27.31 -999 ? O4 SO4 F 145 >PRO.F 75 73.91 37.60 -37.90 75.47 37.91 -39.48 74.69 37.76 -38.69 3 0 23.26 -999 ? O4 SO4 F 145 >ASP.F 76 80.73 36.66 -39.04 81.29 38.10 -40.48 81.01 37.38 -39.76 2 0 27.73 -999 ? O1 SO4 F 145 >ASN^F 77 79.55 33.86 -35.21 81.54 34.30 -35.82 80.55 34.08 -35.51 2 0 22.44 -999 ? O1 SO4 F 146 >THR^F 78 75.40 32.22 -35.08 74.60 31.67 -36.99 75.00 31.94 -36.03 2 0 20.87 -999 ? O1 SO4 F 145 >VAL^F 79 75.40 30.59 -31.65 77.17 31.63 -30.91 76.29 31.11 -31.28 3 0 16.02 -999 ? O1 SO4 F 146 >THR^F 80 72.86 29.75 -28.98 71.34 28.23 -29.20 72.10 28.99 -29.09 2 0 12.71 -999 ? O1 SO4 F 145 >VAL^F 81 72.51 29.20 -25.24 73.61 30.88 -24.40 73.06 30.04 -24.82 3 0 9.06 -999 ? O1 SO4 F 145 >PHE^F 82 68.03 25.48 -24.08 65.42 24.71 -24.65 66.72 25.09 -24.36 3 0 9.30 -999 ? O1 SO4 F 145 >ALA.F 83 68.08 29.40 -20.70 67.26 30.68 -20.83 67.67 30.04 -20.77 2 0 3.89 -999 ? O1 SO4 F 145 >GLY.F 84 66.97 27.35 -17.71 67.59 27.08 -18.19 67.28 27.22 -17.95 1 0 -3.49 -999 ? O2 SO4 F 145s >GLN.F 85 66.69 23.25 -20.45 66.06 22.04 -18.80 66.38 22.65 -19.63 2 0 7.98 -999 ? O2 SO4 F 146 >ASP~F 86 72.87 25.29 -20.86 72.70 23.44 -21.92 72.79 24.37 -21.39 2 0 -6.01 -999 ? O1 SO4 F 146s >LYS~F 87 72.07 27.75 -16.61 68.50 24.43 -12.84 70.28 26.09 -14.73 2 0 -5.13 -999 ? O2 SO4 F 146s >GLU~F 88 76.58 26.95 -14.34 78.23 25.91 -13.54 77.40 26.43 -13.94 2 0 -3.68 -999 ? O4 SO4 F 146s >ALA~F 89 76.07 28.78 -20.00 75.67 27.71 -21.02 75.87 28.24 -20.51 2 0 5.30 -999 ? O1 SO4 F 146 >THR~F 90 73.40 31.46 -20.34 71.33 30.89 -19.96 72.37 31.17 -20.15 2 0 4.14 -999 ? O1 SO4 F 145 >ALA~F 91 74.51 33.22 -17.15 74.55 32.62 -15.77 74.53 32.92 -16.45 2 0 6.63 -999 ? O1 SO4 F 145 >LYS~F 92 78.03 33.40 -18.55 83.08 33.92 -16.92 80.55 33.66 -17.74 2 0 12.16 -999 ? O1 SO4 F 146 >MET~F 93 76.84 34.76 -21.89 77.03 35.33 -25.15 76.94 35.05 -23.52 2 0 12.72 -999 ? O1 SO4 F 145 >ARG~F 94 71.19 35.97 -18.95 68.42 34.65 -19.02 69.80 35.31 -18.98 2 0 -2.98 -999 ? O4 SO4 F 145s >GLU~F 95 78.31 37.36 -16.66 79.75 36.02 -15.85 79.03 36.69 -16.25 2 0 12.06 -999 ? O1 SO4 F 146 >TYR~F 96 80.36 38.21 -22.97 82.63 36.69 -22.46 81.50 37.45 -22.71 3 0 15.39 -999 ? O1 SO4 F 146 >PHE~F 97 74.12 39.50 -23.42 74.26 37.53 -25.37 74.19 38.51 -24.40 3 0 11.66 -999 ? O4 SO4 F 145 >THR~F 98 75.68 44.33 -19.84 77.54 45.36 -19.54 76.61 44.84 -19.69 2 0 16.67 -999 ? O4 SO4 F 145 >GLY.F 99 73.00 46.95 -20.44 72.75 46.16 -20.31 72.88 46.55 -20.37 1 0 15.82 -999 ? O4 SO4 F 145 >ALA.F 100 70.35 44.38 -21.35 70.50 43.41 -22.52 70.42 43.90 -21.94 2 0 12.46 -999 ? O4 SO4 F 145 >ALA.F 101 67.94 42.83 -18.88 66.54 43.37 -18.57 67.24 43.10 -18.72 2 0 10.81 -999 ? O4 SO4 F 145 >PRO.F 102 68.77 39.42 -16.48 67.93 39.71 -18.57 68.35 39.57 -17.52 3 0 7.06 -999 ? O4 SO4 F 145 >SER.F 103 64.90 37.38 -20.44 64.33 38.74 -22.37 64.62 38.06 -21.40 2 0 8.34 -999 ? O4 SO4 F 145 >SER.F 104 64.04 34.40 -22.63 63.95 32.99 -20.68 64.00 33.69 -21.65 2 0 4.53 -999 ? O4 SO4 F 145 >PRO.F 105 61.73 33.76 -26.60 63.16 33.80 -24.91 62.44 33.78 -25.76 3 0 7.96 -999 ? O1 SO4 F 147 >SER^F 106 65.90 36.83 -26.23 67.35 36.81 -24.29 66.63 36.82 -25.26 2 0 8.11 -999 ? O4 SO4 F 145 >MET^F 107 68.37 37.60 -29.00 66.00 36.21 -32.18 67.18 36.91 -30.59 2 0 15.02 -999 ? O1 SO4 F 147 >ALA^F 108 71.53 39.70 -29.18 72.36 39.71 -27.90 71.94 39.71 -28.54 2 0 13.79 -999 ? O4 SO4 F 145 >LEU^F 109 73.14 41.95 -33.09 73.99 41.79 -35.09 73.56 41.87 -34.09 3 0 20.22 -999 ? O4 SO4 F 145 >LEU^F 110 78.04 40.34 -30.51 77.18 39.28 -28.80 77.61 39.81 -29.65 3 0 17.77 -999 ? O4 SO4 F 145 >GLY.F 112 83.25 41.07 -31.61 82.41 41.05 -31.41 82.83 41.06 -31.51 1 0 23.21 -999 ? O4 SO4 F 145 >LYS.F 113 82.33 40.67 -27.95 85.79 40.66 -22.63 84.06 40.66 -25.29 2 0 20.05 -999 ? O1 SO4 F 146 >GLU^F 114 80.29 46.34 -26.90 80.49 48.28 -27.71 80.39 47.31 -27.31 2 0 23.12 -999 ? O4 SO4 F 145 >VAL^F 115 76.55 43.87 -27.92 74.94 43.94 -26.44 75.75 43.91 -27.18 3 0 17.33 -999 ? O4 SO4 F 145 >VAL^F 116 75.22 46.30 -30.53 76.66 45.88 -32.09 75.94 46.09 -31.31 3 0 21.36 -999 ? O4 SO4 F 145 >HIS^F 117 69.65 45.35 -32.23 67.68 46.03 -32.44 68.66 45.69 -32.33 3 0 19.94 -999 ? O4 SO4 F 145 >PHE^F 118 69.08 42.68 -25.85 68.38 40.64 -24.08 68.73 41.66 -24.97 3 0 11.94 -999 ? O4 SO4 F 145 >ILE^F 119 65.44 41.10 -29.93 64.93 40.91 -31.23 65.19 41.00 -30.58 3 0 15.76 -999 ? O4 SO4 F 145 >PRO~F 120 63.48 43.53 -25.39 64.38 41.51 -25.84 63.93 42.52 -25.61 3 0 13.24 -999 ? O4 SO4 F 145 >ARG~F 121 59.13 36.67 -22.20 57.69 33.95 -22.24 58.41 35.31 -22.22 2 0 -3.62 -999 ? O1 SO4 F 147s >HIS~F 122 59.53 43.69 -23.57 60.73 45.41 -23.77 60.13 44.55 -23.67 3 0 14.36 -999 ? O1 SO4 F 147 >GLU~F 123 61.27 44.62 -28.07 59.57 45.68 -28.72 60.42 45.15 -28.39 2 0 16.43 -999 ? O1 SO4 F 147 >ILE~F 124 60.18 37.80 -28.73 61.23 36.81 -28.98 60.71 37.30 -28.85 3 0 10.23 -999 ? O1 SO4 F 147 >GLU.F 125 55.05 37.03 -24.98 55.22 36.99 -22.88 55.14 37.01 -23.93 2 0 6.09 -999 ? O1 SO4 F 147 >GLY.F 126 53.08 39.35 -28.52 53.76 39.26 -28.97 53.42 39.30 -28.75 1 0 10.63 -999 ? O1 SO4 F 147 >HIS.F 127 56.14 42.00 -30.90 56.24 43.79 -29.82 56.19 42.90 -30.36 3 0 14.28 -999 ? O1 SO4 F 147 >ASP~F 128 53.71 39.85 -36.56 51.96 40.83 -35.88 52.84 40.34 -36.22 2 0 17.00 -999 ? O1 SO4 F 147 >MET~F 129 56.98 37.01 -37.33 58.81 34.22 -37.53 57.90 35.61 -37.43 2 0 15.61 -999 ? O1 SO4 F 147 >GLU~F 131 56.03 42.42 -35.43 54.46 43.50 -34.50 55.24 42.96 -34.97 2 0 17.37 -999 ? O1 SO4 F 147 >ILE~F 132 60.23 38.99 -34.67 60.11 38.19 -33.40 60.17 38.59 -34.03 3 0 14.47 -999 ? O1 SO4 F 147 >MET~F 133 62.65 39.54 -38.35 61.18 36.25 -40.33 61.91 37.89 -39.34 2 0 19.32 -999 ? O1 SO4 F 147 >LYS~F 134 62.06 43.09 -39.52 56.86 45.04 -40.36 59.46 44.07 -39.94 2 0 22.72 -999 ? O1 SO4 F 147 >ASN~F 135 63.10 43.43 -34.82 64.17 44.16 -33.13 63.64 43.79 -33.97 2 0 18.91 -999 ? O1 SO4 F 147 >LEU~F 136 66.10 39.84 -37.01 66.68 38.47 -35.50 66.39 39.15 -36.26 3 0 19.19 -999 ? O1 SO4 F 147 >THR~F 137 67.07 42.10 -40.50 65.37 41.51 -41.70 66.22 41.81 -41.10 2 0 23.88 -999 ? O1 SO4 F 147 >ALA~F 138 67.11 45.83 -39.82 66.06 46.59 -39.06 66.59 46.21 -39.44 2 0 24.97 -999 ? O1 SO4 F 147 >ALA~F 139 69.73 45.29 -37.12 69.51 44.47 -35.86 69.62 44.88 -36.49 2 0 22.11 -999 ? O4 SO4 F 145 >PHE~F 140 70.85 40.73 -39.64 70.28 38.40 -38.21 70.56 39.57 -38.93 3 0 22.95 -999 ? O4 SO4 F 145 >ASP~F 141 70.38 46.61 -42.70 69.26 45.21 -43.82 69.82 45.91 -43.26 2 0 28.95 -999 ? O1 SO4 F 147 >ALA~F 142 72.86 48.47 -39.48 72.06 48.90 -38.26 72.46 48.68 -38.87 2 0 26.98 -999 ? O4 SO4 F 145 >HIS~F 143 74.99 46.92 -35.84 74.20 48.39 -34.57 74.60 47.66 -35.20 3 0 24.54 -999 ? O4 SO4 F 145 >CYH~F 144 76.40 43.26 -40.42 75.15 41.45 -38.67 75.77 42.35 -39.55 2 0 24.47 -999 ? O4 SO4 F 145