REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-FEB-09 3G74 COMPND PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: UNP RESIDUES 1-97; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM VENTRIOSUM ATCC 27560; SOURCE 3 ORGANISM_TAXID: 411463; SOURCE 4 ATCC: 27560; SOURCE 5 GENE: EUBVEN_02336; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR K.TAN,A.SATHER,N.MARSHALL,L.FREEMAN,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 9 8 HET MSE A 42 8 HET MSE A 60 8 HET MSE A 65 8 HET MSE B 1 8 HET MSE B 9 8 HET MSE B 42 8 HET MSE B 60 8 HET MSE B 65 8 HET MSE C 1 8 HET MSE C 9 8 HET MSE C 42 8 HET MSE C 60 8 HET MSE C 65 8 HET MSE D 1 8 HET MSE D 9 8 HET MSE D 42 8 HET MSE D 60 8 HET MSE D 65 8 HET MSE E 1 8 HET MSE E 9 8 HET MSE E 42 8 HET MSE E 60 8 HET MSE E 65 8 HET MSE F 9 8 HET MSE F 42 8 HET MSE F 60 8 HET MSE F 65 8 HET MSE G 1 8 HET MSE G 9 8 HET MSE G 42 8 HET MSE G 60 8 HET MSE G 65 8 HET MSE H 1 8 HET MSE H 9 8 HET MSE H 42 8 HET MSE H 60 8 HET MSE H 65 8 HET SO4 A 98 5 HET SO4 A 99 5 HET SO4 A 100 5 HET SO4 A 101 5 HET SO4 B 98 5 HET SO4 B 99 5 HET SO4 D 98 5 HET SO4 E 98 5 HET SO4 E 99 5 HET SO4 E 100 5 HET SO4 E 101 5 HET SO4 F 98 5 HET SO4 F 99 5 HET SO4 G 98 5 HET SO4 G 99 5 HET SO4 H 98 5 HET SO4 H 99 5 SITE 1 AC1 5 LYS A 33 ASN A 37 LYS A 40 SO4 A 101 SITE 1 AC2 4 ARG A 38 SER A 41 MSE A 42 LYS A 43 SITE 1 AC3 6 SER A 58 GLU A 82 HOH A 123 LYS B 8 SITE 1 AC4 3 LYS A 27 LEU A 28 SO4 A 98 SITE 1 AC5 5 SER B 58 GLU B 82 LYS C 8 LYS C 27 SITE 1 AC6 2 LYS B 53 ARG B 54 SITE 1 AC7 4 LYS D 52 LYS D 53 ARG D 54 HOH H 149 SITE 1 AC8 2 MSE E 42 LYS E 43 SITE 1 AC9 5 GLY E 51 LYS E 52 LYS E 53 ARG E 54 SITE 1 BC1 6 LYS A 53 ARG A 54 ILE A 56 LYS E 52 SITE 1 BC2 3 LYS E 50 GLY E 51 LYS E 52 SITE 1 BC3 4 ARG B 54 LYS E 8 SER F 58 GLU F 82 SITE 1 BC4 2 MSE F 42 LYS F 43 SITE 1 BC5 7 ARG C 54 GLU C 86 LYS F 8 LYS F 27 SITE 1 BC6 3 ARG G 38 MSE G 42 LYS G 43 SITE 1 BC7 5 ARG D 54 LYS G 8 LYS G 27 SER H 58 SITE 1 BC8 5 THR B 49 ARG H 38 THR H 69 PHE H 70 >ALA.A 0 7.60 51.10 4.69 8.28 50.37 5.85 7.94 50.74 5.27 2 0 24.29 -999 ? O3 SO4 A 98 >MET?A 1 8.11 54.82 3.98 5.18 54.06 1.39 6.65 54.44 2.68 2 0 19.66 -999 ? O1 SO4 A 98 >SER.A 2 8.91 57.58 6.44 10.99 58.55 7.22 9.95 58.06 6.83 2 0 17.49 -999 ? O3 SO4 A 98 >ASP^A 3 6.98 61.88 5.39 5.54 60.96 4.14 6.26 61.42 4.77 2 0 13.45 -999 ? O3 SO4 A 98 >THR^A 4 11.10 63.58 6.10 13.25 63.32 5.97 12.18 63.45 6.04 2 0 13.98 -999 ? O3 SO4 A 98 >LEU^A 5 8.91 67.13 8.41 7.51 68.78 8.60 8.21 67.96 8.50 3 0 9.99 -999 ? O3 SO4 A 98 >TYR^A 6 13.86 68.90 5.31 15.09 66.63 4.22 14.48 67.77 4.76 3 0 11.21 -999 ? O1 SO4 A 101 >ILE^A 7 11.25 72.54 11.00 9.98 72.38 11.81 10.62 72.46 11.41 3 0 9.86 -999 ? O3 SO4 A 101 >LYS^A 8 13.64 76.16 9.65 16.60 80.47 7.83 15.12 78.32 8.74 2 0 9.32 -999 ? O1 SO4 A 101 >MET?A 9 12.30 78.40 12.32 10.32 77.96 16.04 11.31 78.18 14.18 2 0 9.67 -999 ? O4 SO4 A 100 >ASP^A 10 11.84 83.17 11.93 11.03 82.68 10.04 11.43 82.92 10.98 2 0 9.11 -999 ? O3 SO4 A 101 >GLN^A 11 16.80 85.03 16.26 18.81 85.64 15.77 17.81 85.33 16.02 2 0 13.12 -999 ? O1 SO4 E 100 >ALA^A 12 11.98 86.64 15.71 12.59 87.96 16.17 12.29 87.30 15.94 2 0 9.72 -999 ? O1 SO4 E 100 >VAL^A 13 8.64 87.42 14.08 7.37 85.93 13.10 8.01 86.67 13.59 3 0 11.84 -999 ? O2 SO4 E 100 >GLU^A 14 6.14 92.94 14.37 7.32 94.72 14.56 6.73 93.83 14.47 2 0 13.15 -999 ? O1 SO4 E 100 >ILE^A 15 2.34 88.15 14.39 1.74 87.19 13.36 2.04 87.67 13.87 3 0 13.63 -999 ? O2 SO4 E 100 >THR^A 16 -0.38 91.71 13.25 -0.54 92.37 11.19 -0.46 92.04 12.22 2 0 18.13 -999 ? O4 SO4 E 100 >LYS^A 17 -2.84 88.78 13.16 0.31 85.72 9.81 -1.26 87.25 11.48 2 0 12.86 -999 ? O4 SO4 A 101 >LYS^A 18 -5.25 87.41 15.73 -5.94 85.96 11.67 -5.59 86.69 13.70 2 0 11.53 -999 ? O4 SO4 A 99 >GLN^A 19 -5.18 82.12 16.38 -7.32 82.33 16.21 -6.25 82.22 16.29 2 0 8.17 -999 ? O4 SO4 A 99 >VAL^A 20 0.03 82.88 14.88 1.73 82.67 16.14 0.88 82.78 15.51 3 0 10.11 -999 ? O4 SO4 A 99 >THR^A 21 0.47 79.55 13.10 -0.87 79.72 11.45 -0.20 79.64 12.27 2 0 7.07 -999 ? O4 SO4 A 99 >VAL^A 22 3.45 77.27 12.60 3.75 75.13 12.99 3.60 76.20 12.79 3 0 8.92 -999 ? O4 SO4 A 99 >GLY^A 23 3.75 78.68 9.09 3.73 79.12 9.78 3.74 78.90 9.43 1 0 7.13 -999 ? O3 SO4 A 101 >ASP^A 24 2.98 82.96 11.30 1.17 83.17 10.34 2.08 83.06 10.82 2 0 11.18 -999 ? O4 SO4 A 99 >VAL^A 25 6.97 81.13 12.42 6.81 80.57 14.55 6.89 80.85 13.49 3 0 10.74 -999 ? O3 SO4 A 101 >ALA^A 26 8.88 78.69 10.25 8.96 77.39 11.04 8.92 78.04 10.64 2 0 7.77 -999 ? O3 SO4 A 101 >LYS^A 27 9.48 77.60 6.68 7.30 81.00 4.66 8.39 79.30 5.67 2 0 -3.36 -999 ? O4 SO4 A 101s >LEU^A 28 7.22 73.52 6.42 6.34 73.89 8.41 6.78 73.71 7.41 3 0 -5.59 -999 ? O3 SO4 A 101s >GLN^A 29 11.34 70.46 1.55 9.83 70.49 -0.05 10.59 70.48 0.75 2 0 5.35 -999 ? O1 SO4 A 98 >CYH^A 30 8.35 67.86 2.95 7.13 65.62 4.06 7.74 66.74 3.51 2 0 9.07 -999 ? O3 SO4 A 98 >LYS^A 31 8.17 65.73 -0.16 9.82 61.85 -4.46 9.00 63.79 -2.31 2 0 12.77 -999 ? O1 SO4 A 98 >ASN^A 32 4.35 63.53 2.05 2.25 63.08 2.30 3.30 63.31 2.17 2 0 11.57 -999 ? O1 SO4 A 98 >LYS^A 33 2.59 67.85 0.86 6.88 70.00 -1.11 4.74 68.93 -0.12 2 0 -3.74 -999 ? O1 SO4 A 98s >ASN^A 34 -0.80 65.17 3.27 -1.68 64.58 1.43 -1.24 64.87 2.35 2 0 11.75 -999 ? O2 SO4 A 98 >ILE^A 35 3.83 66.33 6.08 3.51 65.34 6.91 3.67 65.84 6.49 3 0 10.11 -999 ? O3 SO4 A 98 >THR^A 36 3.34 70.62 5.44 4.97 70.64 4.00 4.16 70.63 4.72 2 0 4.63 -999 ? O3 SO4 A 98 >ASN^A 37 -1.11 71.11 3.28 -3.04 72.08 3.11 -2.07 71.60 3.19 2 0 -8.16 -999 ? O2 SO4 A 98s >ARG^A 38 -3.74 68.58 9.40 -4.26 65.85 10.72 -4.00 67.21 10.06 2 0 -7.61 -999 ? O1 SO4 A 99s >LEU^A 39 2.73 71.07 9.91 4.04 71.07 11.73 3.39 71.07 10.82 3 0 9.53 -999 ? O3 SO4 A 99 >LYS^A 40 1.52 75.11 8.09 3.38 76.10 2.27 2.45 75.60 5.18 2 0 -2.86 -999 ? O2 SO4 A 98s >SER^A 41 -1.98 75.97 9.49 -3.04 75.73 7.35 -2.51 75.85 8.42 2 0 -7.18 -999 ? O4 SO4 A 99s >MET?A 42 -1.80 74.68 13.03 -0.84 70.55 13.60 -1.32 72.62 13.32 2 0 -5.06 -999 ? O3 SO4 A 99s >LYS^A 43 -2.54 77.19 15.76 -8.39 78.66 17.51 -5.46 77.93 16.64 2 0 -5.29 -999 ? O2 SO4 A 99s >LEU^A 44 1.80 78.52 17.36 3.61 77.50 16.89 2.71 78.01 17.13 3 0 8.47 -999 ? O3 SO4 A 99 >LEU^A 45 0.05 81.20 20.68 2.08 81.76 20.15 1.07 81.48 20.42 3 0 7.11 -999 ? O1 SO4 E 99 >GLU^A 46 -6.20 83.92 20.26 -6.60 83.76 22.31 -6.40 83.84 21.28 2 0 10.53 -999 ? O2 SO4 E 101 >ASP^A 47 -3.35 88.30 19.46 -2.74 90.27 20.12 -3.04 89.29 19.79 2 0 13.04 -999 ? O4 SO4 E 100 >THR^A 48 -5.60 88.24 23.18 -7.73 88.48 23.01 -6.66 88.36 23.10 2 0 11.74 -999 ? O2 SO4 E 101 >LYS^A 53 2.71 91.18 23.72 5.92 90.54 28.60 4.31 90.86 26.16 2 0 -3.84 -999 ? O4 SO4 E 100s >ARG^A 54 8.38 90.79 23.74 11.20 90.44 22.59 9.79 90.61 23.17 2 0 -3.62 -999 ? O1 SO4 E 100s >TYR^A 55 3.16 85.04 23.61 1.26 86.51 25.08 2.21 85.78 24.35 3 0 5.76 -999 ? O1 SO4 E 99 >ILE^A 56 9.85 82.75 23.50 10.68 82.54 24.55 10.27 82.64 24.03 3 0 -4.47 -999 ? O2 SO4 E 100s >VAL^A 57 8.15 79.50 20.65 6.85 79.10 18.97 7.50 79.30 19.81 3 0 7.55 -999 ? O1 SO4 E 99 >SER^A 58 10.35 76.49 21.20 11.24 74.54 22.35 10.80 75.52 21.78 2 0 -2.79 -999 ? O1 SO4 A 100s >ILE^A 59 12.51 73.95 17.57 12.48 73.48 16.85 12.50 73.71 17.21 3 0 7.55 -999 ? O1 SO4 A 100 >MET?A 60 10.26 71.29 20.71 13.03 69.40 21.18 11.64 70.35 20.94 2 0 5.70 -999 ? O1 SO4 A 100 >LYS^A 61 6.64 72.58 20.80 2.62 73.54 23.97 4.63 73.06 22.38 2 0 7.14 -999 ? O3 SO4 E 99 >ILE^A 62 7.11 73.21 15.94 6.97 74.18 14.87 7.04 73.70 15.41 3 0 10.80 -999 ? O1 SO4 A 100 >ILE^A 63 9.47 68.54 17.52 10.83 68.04 17.18 10.15 68.29 17.35 3 0 9.52 -999 ? O1 SO4 A 100 >GLU^A 64 4.50 67.57 22.11 4.32 68.58 24.00 4.41 68.07 23.05 2 0 9.69 -999 ? O1 SO4 A 100 >MET?A 65 2.79 68.85 17.56 1.96 73.04 17.49 2.38 70.94 17.53 2 0 6.45 -999 ? O3 SO4 A 99 >ALA^A 66 4.05 67.11 14.46 5.31 67.40 13.73 4.68 67.26 14.10 2 0 11.53 -999 ? O3 SO4 A 99 >ASP^A 67 5.58 63.78 17.66 7.65 63.56 17.09 6.62 63.67 17.37 2 0 13.67 -999 ? O1 SO4 A 100 >GLN^A 68 1.54 65.27 20.15 0.69 66.38 21.77 1.11 65.82 20.96 2 0 10.36 -999 ? O3 SO4 A 99 >THR^A 69 -0.50 64.83 14.50 -1.15 66.78 13.82 -0.82 65.81 14.16 2 0 7.26 -999 ? O1 SO4 A 99 >PHE^A 70 1.98 64.64 10.78 1.05 67.03 9.75 1.52 65.84 10.27 3 0 10.54 -999 ? O1 SO4 A 99 >GLN^A 71 0.77 56.70 11.36 -0.05 56.85 13.35 0.36 56.77 12.35 2 0 16.60 -999 ? O1 SO4 A 99 >ASN^A 72 5.50 57.13 8.92 4.73 55.33 9.69 5.12 56.23 9.31 2 0 20.54 -999 ? O1 SO4 A 99 >VAL^A 73 7.11 61.65 9.94 5.80 63.34 9.44 6.46 62.49 9.69 3 0 14.49 -999 ? O3 SO4 A 98 >ASP^A 74 11.69 61.28 11.37 12.10 60.38 9.57 11.90 60.83 10.47 2 0 17.33 -999 ? O3 SO4 A 98 >ILE^A 75 11.09 66.57 12.64 10.11 67.57 12.95 10.60 67.07 12.80 3 0 13.85 -999 ? O1 SO4 A 100 >GLN^A 76 17.01 67.34 9.46 18.15 65.92 8.51 17.58 66.63 8.99 2 0 15.72 -999 ? O1 SO4 A 101 >ASN^A 77 15.74 71.07 13.83 15.25 73.06 14.37 15.49 72.07 14.10 2 0 10.79 -999 ? O1 SO4 A 100 >ILE^A 78 16.93 73.54 8.56 17.80 72.68 7.82 17.36 73.11 8.19 3 0 10.69 -999 ? O1 SO4 A 101 >GLY^A 79 16.80 76.51 11.87 16.86 75.95 12.40 16.83 76.23 12.13 1 0 12.06 -999 ? O1 SO4 A 101 >GLU^A 80 16.68 80.65 14.59 18.71 80.89 15.14 17.69 80.77 14.86 2 0 12.60 -999 ? O4 SO4 A 100 >THR^A 81 15.39 76.28 18.39 17.33 75.81 19.30 16.36 76.05 18.84 2 0 7.47 -999 ? O4 SO4 A 100 >GLU^A 82 15.00 78.83 22.20 13.45 77.81 23.27 14.23 78.32 22.74 2 0 -2.62 -999 ? O4 SO4 A 100s >CYH^A 83 11.68 82.06 18.36 10.05 82.68 16.09 10.86 82.37 17.23 2 0 10.16 -999 ? O2 SO4 E 100 >VAL^A 84 10.31 85.36 19.66 11.39 86.72 20.97 10.85 86.04 20.32 3 0 5.31 -999 ? O2 SO4 E 100 >VAL^A 85 6.85 86.20 18.30 5.31 84.89 17.46 6.08 85.55 17.88 3 0 8.25 -999 ? O2 SO4 E 100 >GLU^A 86 6.61 92.03 19.95 8.32 93.16 20.49 7.47 92.60 20.22 2 0 7.33 -999 ? O1 SO4 E 100 >PHE^A 87 0.74 89.12 19.01 0.21 86.38 18.86 0.48 87.75 18.94 3 0 10.97 -999 ? O1 SO4 E 99 >LYS^A 88 1.83 94.43 16.67 2.42 99.36 13.75 2.13 96.89 15.21 2 0 17.64 -999 ? O4 SO4 E 100 >THR^A 89 -1.46 96.38 16.49 -3.38 95.21 16.39 -2.42 95.80 16.44 2 0 16.89 -999 ? O4 SO4 E 100 >PRO^A 90 1.59 97.89 19.15 -0.67 98.03 19.09 0.46 97.96 19.12 3 0 14.28 -999 ? O4 SO4 E 100 >MET?B 1 10.20 49.65 13.45 9.44 51.36 10.32 9.82 50.50 11.89 2 0 24.80 -999 ? O3 SO4 A 98 >SER^B 2 12.22 52.87 13.96 14.34 53.72 13.13 13.28 53.29 13.55 2 0 23.10 -999 ? O2 SO4 B 98 >ASP^B 3 11.15 55.47 17.82 9.50 54.24 17.88 10.33 54.85 17.85 2 0 20.95 -999 ? O1 SO4 A 100 >THR^B 4 13.28 59.13 16.39 12.66 59.89 14.42 12.97 59.51 15.41 2 0 17.33 -999 ? O1 SO4 A 100 >LEU^B 5 15.10 59.91 20.69 15.06 60.11 22.86 15.08 60.01 21.77 3 0 14.36 -999 ? O1 SO4 A 100 >TYR^B 6 13.10 65.00 17.97 12.08 64.13 15.54 12.59 64.57 16.75 3 0 12.22 -999 ? O1 SO4 A 100 >ILE^B 7 18.40 64.95 22.76 18.91 63.93 23.74 18.66 64.44 23.25 3 0 11.29 -999 ? O3 SO4 A 100 >LYS^B 8 17.57 69.47 23.31 16.31 75.09 24.15 16.94 72.28 23.73 2 0 -2.80 -999 ? O3 SO4 A 100s >MET?B 9 20.41 69.61 25.82 23.91 67.48 27.06 22.16 68.55 26.44 2 0 9.16 -999 ? O4 SO4 B 98 >ASP^B 10 20.78 72.79 29.43 18.75 73.00 29.77 19.76 72.90 29.60 2 0 5.96 -999 ? O3 SO4 A 100 >GLN^B 11 25.79 76.76 27.47 26.02 78.47 26.21 25.91 77.61 26.84 2 0 8.22 -999 ? O1 SO4 F 98 >ALA^B 12 24.68 74.95 31.59 25.30 76.32 31.81 24.99 75.63 31.70 2 0 6.52 -999 ? O1 SO4 F 98 >VAL^B 13 22.64 73.78 34.60 21.06 72.28 34.28 21.85 73.03 34.44 3 0 11.12 -999 ? O2 SO4 F 98 >GLU^B 14 23.52 76.82 39.02 22.96 78.36 40.37 23.24 77.59 39.69 2 0 9.22 -999 ? O2 SO4 F 98 >ILE^B 15 22.51 70.02 39.85 21.26 69.47 39.45 21.88 69.74 39.65 3 0 13.42 -999 ? O4 SO4 B 99 >THR^B 16 21.09 71.27 44.04 19.34 72.07 45.01 20.21 71.67 44.52 2 0 16.18 -999 ? O4 SO4 B 99 >LYS^B 17 20.60 67.47 44.44 18.23 65.48 40.14 19.42 66.48 42.29 2 0 17.18 -999 ? O3 SO4 A 100 >LYS^B 18 23.29 64.70 44.53 20.10 65.47 48.06 21.69 65.08 46.30 2 0 18.41 -999 ? O3 SO4 B 99 >GLN^B 19 21.22 61.21 41.19 20.98 60.81 43.25 21.10 61.01 42.22 2 0 18.66 -999 ? O3 SO4 B 99 >VAL^B 20 21.52 64.52 37.70 22.78 66.21 37.09 22.15 65.37 37.39 3 0 14.90 -999 ? O2 SO4 B 99 >THR^B 21 19.15 62.70 35.37 17.21 62.67 36.35 18.18 62.69 35.86 2 0 15.94 -999 ? O3 SO4 A 100 >VAL^B 22 18.96 63.22 31.56 18.94 61.89 29.83 18.95 62.55 30.69 3 0 13.61 -999 ? O3 SO4 A 100 >GLY^B 23 15.78 65.17 32.32 16.53 65.32 32.59 16.15 65.24 32.46 1 0 11.33 -999 ? O3 SO4 A 100 >ASP^B 24 18.61 67.22 35.65 17.61 66.46 37.28 18.11 66.84 36.46 2 0 14.19 -999 ? O3 SO4 A 100 >VAL^B 25 19.95 68.30 31.58 21.91 67.41 31.21 20.93 67.85 31.39 3 0 10.78 -999 ? O3 SO4 A 100 >ALA^B 26 17.93 68.16 28.37 18.60 67.08 27.62 18.26 67.62 28.00 2 0 8.69 -999 ? O3 SO4 A 100 >LYS^B 27 14.49 68.20 26.92 8.94 68.44 28.00 11.72 68.32 27.46 2 0 7.04 -999 ? O2 SO4 A 100 >LEU^B 28 13.50 63.94 25.80 15.35 63.18 26.66 14.43 63.56 26.23 3 0 10.53 -999 ? O1 SO4 A 100 >GLN^B 29 9.73 66.88 22.27 7.83 66.88 23.26 8.78 66.88 22.77 2 0 8.46 -999 ? O1 SO4 A 100 >CYH^B 30 9.47 61.22 20.90 10.25 58.66 20.66 9.86 59.94 20.78 2 0 15.84 -999 ? O1 SO4 A 100 >LYS^B 31 6.24 59.89 19.41 2.13 59.21 16.36 4.19 59.55 17.89 2 0 15.51 -999 ? O1 SO4 A 99 >ASN^B 32 7.39 55.63 21.07 7.37 53.90 22.28 7.38 54.77 21.67 2 0 20.69 -999 ? O1 SO4 A 100 >LYS^B 33 6.35 58.22 25.15 4.80 62.48 23.36 5.58 60.35 24.25 2 0 13.74 -999 ? O1 SO4 A 100 >ASN^B 34 7.57 53.62 26.13 5.62 52.84 26.47 6.60 53.23 26.30 2 0 22.11 -999 ? O1 SO4 A 100 >ILE^B 35 11.54 56.38 23.78 12.26 55.28 23.28 11.90 55.83 23.53 3 0 18.02 -999 ? O1 SO4 A 100 >THR^B 36 11.27 59.44 26.91 10.29 60.86 25.57 10.78 60.15 26.24 2 0 13.14 -999 ? O1 SO4 A 100 >ASN^B 37 8.23 57.52 30.26 6.48 58.75 30.08 7.35 58.13 30.17 2 0 17.05 -999 ? O1 SO4 A 100 >ARG^B 38 13.90 52.69 30.66 15.12 49.90 30.16 14.51 51.29 30.41 2 0 23.36 -999 ? O2 SO4 B 98 >LEU^B 39 15.45 58.49 27.93 17.51 58.81 27.30 16.48 58.65 27.61 3 0 15.94 -999 ? O1 SO4 A 100 >LYS^B 40 14.48 61.30 31.23 8.26 62.05 31.58 11.37 61.68 31.40 2 0 13.99 -999 ? O2 SO4 A 100 >SER^B 41 14.55 59.38 34.55 12.23 59.11 35.10 13.39 59.24 34.83 2 0 17.60 -999 ? O2 SO4 A 100 >MET?B 42 17.82 57.65 33.93 17.69 54.93 30.62 17.76 56.29 32.27 2 0 18.76 -999 ? O2 SO4 B 98 >LYS^B 43 20.79 58.65 36.05 21.98 56.26 41.32 21.38 57.46 38.69 2 0 20.91 -999 ? O3 SO4 B 99 >LEU^B 44 22.82 61.78 33.35 23.52 62.65 31.49 23.17 62.21 32.42 3 0 12.63 -999 ? O4 SO4 B 98 >LEU^B 45 26.39 63.37 35.89 28.20 64.59 36.21 27.29 63.98 36.05 3 0 11.84 -999 ? O2 SO4 B 99 >GLU^B 46 26.09 60.18 41.78 25.56 58.15 41.85 25.83 59.16 41.81 2 0 17.24 -999 ? O3 SO4 B 99 >ASP^B 47 28.13 65.12 43.57 29.40 66.75 44.03 28.77 65.93 43.80 2 0 8.86 -999 ? O3 SO4 B 99 >THR^B 48 31.58 63.33 45.11 33.64 64.07 44.93 32.61 63.70 45.02 2 0 9.33 -999 ? O3 SO4 B 99 >THR^B 49 29.36 64.31 48.09 28.96 62.66 49.49 29.16 63.48 48.79 2 0 -14.55 -999 ? O3 SO4 B 99s >LYS^B 50 31.16 66.97 50.21 32.32 63.12 51.08 31.74 65.04 50.64 2 0 14.16 -999 ? O3 SO4 B 99 >GLY^B 51 32.55 69.00 47.28 31.83 68.66 47.20 32.19 68.83 47.24 1 0 7.93 -999 ? O3 SO4 B 99 >LYS^B 52 30.22 71.27 45.29 27.64 75.05 49.46 28.93 73.16 47.37 2 0 11.80 -999 ? O4 SO4 B 99 >LYS^B 53 31.81 70.96 41.81 34.21 67.69 43.90 33.01 69.33 42.85 2 0 -5.66 -999 ? O3 SO4 B 99s >ARG^B 54 31.74 75.38 37.42 34.16 76.76 36.12 32.95 76.07 36.77 2 0 4.02 -999 ? O3 SO4 F 98s >TYR^B 55 31.12 66.86 37.22 32.02 65.71 39.62 31.57 66.29 38.42 3 0 7.18 -999 ? O2 SO4 B 99 >ILE^B 56 32.13 69.34 30.89 32.41 69.78 30.06 32.27 69.56 30.47 3 0 6.59 -999 ? O4 SO4 B 98 >VAL^B 57 28.71 66.21 30.05 27.06 65.36 31.24 27.89 65.78 30.65 3 0 7.42 -999 ? O4 SO4 B 98 >SER^B 58 28.76 65.49 26.34 29.67 64.71 24.31 29.21 65.10 25.32 2 0 -2.83 -999 ? O2 SO4 B 98s >ILE^B 59 25.18 65.62 23.04 24.50 65.50 22.81 24.84 65.56 22.92 3 0 7.54 -999 ? O2 SO4 B 98 >MET?B 60 27.53 61.67 23.32 28.47 61.86 20.03 28.00 61.77 21.67 2 0 5.50 -999 ? O2 SO4 B 98 >LYS^B 61 27.02 60.28 26.81 28.42 60.65 32.96 27.72 60.47 29.88 2 0 10.46 -999 ? O4 SO4 B 98 >ILE^B 62 22.39 61.79 26.31 21.38 62.69 26.82 21.88 62.24 26.56 3 0 11.05 -999 ? O2 SO4 B 98 >ILE^B 63 24.21 59.60 21.61 24.37 60.14 20.34 24.29 59.87 20.98 3 0 9.35 -999 ? O2 SO4 B 98 >GLU^B 64 27.62 55.10 25.02 29.57 55.68 25.65 28.59 55.39 25.34 2 0 9.25 -999 ? O2 SO4 B 98 >MET?B 65 22.98 55.59 26.87 21.23 57.29 30.40 22.11 56.44 28.63 2 0 14.83 -999 ? O2 SO4 B 98 >ALA^B 66 20.03 55.59 24.47 19.64 56.76 23.58 19.83 56.18 24.02 2 0 14.65 -999 ? O2 SO4 B 98 >ASP^B 67 23.27 53.52 21.51 23.19 54.62 19.68 23.23 54.07 20.59 2 0 13.67 -999 ? O2 SO4 B 98 >GLN^B 68 23.42 50.36 27.36 24.58 51.18 29.00 24.00 50.77 28.18 2 0 16.17 -999 ? O2 SO4 B 98 >THR^B 69 19.14 50.63 26.24 18.55 52.34 27.49 18.85 51.49 26.86 2 0 18.61 -999 ? O2 SO4 B 98 >PHE^B 70 15.61 52.83 24.13 15.26 54.56 26.26 15.44 53.70 25.20 3 0 19.92 -999 ? O2 SO4 B 98 >GLN^B 71 14.92 46.93 20.67 15.62 45.06 21.36 15.27 45.99 21.02 2 0 25.43 -999 ? O2 SO4 B 98 >ASN^B 72 14.88 50.29 15.97 15.86 48.58 15.10 15.37 49.43 15.53 2 0 24.07 -999 ? O2 SO4 B 98 >VAL^B 73 15.92 54.59 18.23 15.25 55.23 20.19 15.59 54.91 19.21 3 0 19.51 -999 ? O2 SO4 B 98 >ASP^B 74 17.16 57.53 14.59 17.47 55.83 13.34 17.31 56.68 13.97 2 0 19.68 -999 ? O2 SO4 B 98 >ILE^B 75 19.74 60.38 19.03 19.84 59.89 19.74 19.79 60.14 19.39 3 0 13.67 -999 ? O2 SO4 B 98 >GLN^B 76 16.61 64.71 14.51 18.02 64.22 13.02 17.31 64.46 13.76 2 0 16.14 -999 ? O1 SO4 A 100 >ASN^B 77 21.76 66.26 18.59 22.35 67.41 20.29 22.05 66.84 19.44 2 0 10.82 -999 ? O2 SO4 B 98 >ILE^B 78 17.00 69.59 19.11 16.49 69.89 17.99 16.74 69.74 18.55 3 0 8.57 -999 ? O1 SO4 A 100 >GLY^B 79 20.23 71.53 21.40 20.68 71.01 20.91 20.46 71.27 21.15 1 0 8.07 -999 ? O3 SO4 A 100 >GLU^B 80 23.69 73.96 24.03 24.56 75.34 22.77 24.13 74.65 23.40 2 0 10.77 -999 ? O3 SO4 A 100 >THR^B 81 26.48 69.23 22.52 27.55 69.85 20.78 27.01 69.54 21.65 2 0 7.74 -999 ? O4 SO4 B 98 >GLU^B 82 30.45 69.98 24.71 31.36 68.29 25.58 30.91 69.14 25.15 2 0 -2.79 -999 ? O4 SO4 B 98s >CYH^B 83 26.55 70.82 29.17 24.22 70.72 30.70 25.39 70.77 29.93 2 0 11.29 -999 ? O4 SO4 B 98 >VAL^B 84 28.28 72.33 32.17 29.77 73.86 32.38 29.02 73.10 32.27 3 0 6.38 -999 ? O3 SO4 F 98 >VAL^B 85 26.84 70.92 35.35 25.90 68.93 35.49 26.37 69.92 35.42 3 0 9.66 -999 ? O2 SO4 B 99 >GLU^B 86 27.81 75.27 39.60 28.45 77.27 39.25 28.13 76.27 39.43 2 0 5.16 -999 ? O2 SO4 F 98 >PHE^B 87 26.95 68.84 41.50 26.33 66.57 40.01 26.64 67.70 40.75 3 0 9.97 -999 ? O3 SO4 B 99 >LYS^B 88 25.54 73.24 44.92 21.30 77.04 44.08 23.42 75.14 44.50 2 0 13.04 -999 ? O2 SO4 F 98 >THR^B 89 23.59 72.81 48.18 24.03 73.84 50.03 23.81 73.33 49.10 2 0 14.58 -999 ? O4 SO4 B 99 >PRO^B 90 20.52 69.96 49.39 20.50 72.02 48.47 20.51 70.99 48.93 3 0 16.97 -999 ? O4 SO4 B 99 >ALA^C 0 17.00 45.58 7.11 17.44 45.35 5.66 17.22 45.47 6.38 2 0 29.74 -999 ? O2 SO4 B 98 >MET?C 1 17.64 48.79 9.06 15.24 51.47 9.76 16.44 50.13 9.41 2 0 25.18 -999 ? O2 SO4 B 98 >SER^C 2 20.83 50.87 8.85 19.75 52.97 8.28 20.29 51.92 8.57 2 0 22.52 -999 ? O2 SO4 B 98 >ASP^C 3 24.88 51.15 11.32 24.77 49.14 11.80 24.83 50.15 11.56 2 0 20.36 -999 ? O2 SO4 B 98 >THR^C 4 23.66 55.38 12.69 21.92 56.60 13.01 22.79 55.99 12.85 2 0 16.43 -999 ? O2 SO4 B 98 >LEU^C 5 28.26 56.46 12.28 30.41 56.77 12.46 29.33 56.61 12.37 3 0 13.60 -999 ? O2 SO4 B 98 >TYR^C 6 25.29 59.56 16.70 22.62 58.67 16.74 23.95 59.12 16.72 3 0 11.73 -999 ? O2 SO4 B 98 >ILE^C 7 31.11 62.22 13.31 32.02 61.91 12.22 31.57 62.06 12.77 3 0 10.74 -999 ? O2 SO4 B 98 >LYS^C 8 31.67 64.72 17.12 32.00 67.92 21.58 31.83 66.32 19.35 2 0 -3.08 -999 ? O1 SO4 B 98s >MET?C 9 34.77 66.37 15.66 36.19 67.17 11.66 35.48 66.77 13.66 2 0 11.59 -999 ? O1 SO4 B 98 >ASP^C 10 38.45 68.42 18.14 38.47 66.71 19.32 38.46 67.57 18.73 2 0 5.88 -999 ? O1 SO4 B 98 >GLN^C 11 37.16 75.06 16.85 36.53 76.77 17.98 36.84 75.92 17.41 2 0 8.00 -999 ? O3 SO4 G 98 >ALA^C 12 41.20 72.40 16.90 41.79 73.75 17.34 41.49 73.07 17.12 2 0 6.14 -999 ? O3 SO4 G 98 >VAL^C 13 43.78 69.80 17.73 43.85 67.65 17.14 43.82 68.73 17.44 3 0 10.75 -999 ? O3 SO4 G 98 >GLU^C 14 48.03 72.22 18.58 49.05 73.69 19.76 48.54 72.95 19.17 2 0 7.38 -999 ? O1 SO4 G 98 >ILE^C 15 48.86 65.79 16.10 49.01 64.99 15.69 48.94 65.39 15.90 3 0 14.31 -999 ? O1 SO4 G 98 >THR^C 16 53.02 65.32 17.86 53.19 65.95 19.93 53.11 65.64 18.90 2 0 15.67 -999 ? O1 SO4 G 98 >LYS^C 17 53.04 62.12 15.82 54.01 57.65 18.87 53.52 59.88 17.34 2 0 21.54 -999 ? O3 SO4 B 98 >LYS^C 18 53.60 60.52 12.39 53.99 55.65 12.02 53.79 58.09 12.20 2 0 24.88 -999 ? O3 SO4 B 98 >GLN^C 19 50.10 57.97 10.95 48.54 57.03 12.08 49.32 57.50 11.52 2 0 20.27 -999 ? O3 SO4 B 98 >VAL^C 20 46.56 61.98 12.14 46.16 64.11 12.22 46.36 63.04 12.18 3 0 16.71 -999 ? O1 SO4 B 98 >THR^C 21 43.79 59.48 12.56 43.75 57.63 13.77 43.77 58.55 13.16 2 0 15.79 -999 ? O3 SO4 B 98 >VAL^C 22 40.04 60.00 12.63 38.29 59.60 11.39 39.17 59.80 12.01 3 0 13.60 -999 ? O1 SO4 B 98 >GLY^C 23 40.09 58.96 16.30 40.46 59.57 15.91 40.28 59.26 16.10 1 0 11.39 -999 ? O3 SO4 B 98 >ASP^C 24 43.96 61.87 16.23 45.11 60.20 16.67 44.53 61.03 16.45 2 0 13.98 -999 ? O3 SO4 B 98 >VAL^C 25 40.14 64.35 15.53 40.27 65.01 13.39 40.20 64.68 14.46 3 0 10.64 -999 ? O1 SO4 B 98 >ALA^C 26 36.67 63.10 16.48 35.99 62.74 15.17 36.33 62.92 15.83 2 0 8.66 -999 ? O1 SO4 B 98 >LYS^C 27 34.62 61.29 19.09 36.61 59.86 22.97 35.61 60.57 21.03 2 0 -5.19 -999 ? O3 SO4 B 98s >LEU^C 28 33.30 57.61 16.50 33.99 58.09 14.50 33.64 57.85 15.50 3 0 10.13 -999 ? O2 SO4 B 98 >GLN^C 29 27.41 56.56 20.24 27.80 54.67 21.13 27.60 55.61 20.69 2 0 10.74 -999 ? O2 SO4 B 98 >CYH^C 30 27.64 53.66 16.96 27.44 52.46 14.49 27.54 53.06 15.72 2 0 15.44 -999 ? O2 SO4 B 98 >LYS^C 31 25.51 50.72 18.19 19.71 48.36 19.57 22.61 49.54 18.88 2 0 20.54 -999 ? O2 SO4 B 98 >ASN^C 32 27.26 48.29 14.30 28.83 47.33 13.20 28.04 47.81 13.75 2 0 19.95 -999 ? O2 SO4 B 98 >LYS^C 33 30.99 48.64 17.47 29.24 51.20 21.29 30.11 49.92 19.38 2 0 13.49 -999 ? O2 SO4 B 98 >ASN^C 34 32.28 46.33 13.28 31.91 44.44 14.18 32.10 45.39 13.73 2 0 21.76 -999 ? O2 SO4 B 98 >ILE^C 35 30.85 51.04 11.87 29.80 51.31 11.14 30.32 51.18 11.50 3 0 17.66 -999 ? O2 SO4 B 98 >THR^C 36 33.75 52.99 14.68 32.39 53.22 16.37 33.07 53.10 15.53 2 0 12.98 -999 ? O2 SO4 B 98 >ASN^C 37 36.57 49.29 15.93 36.46 49.16 18.08 36.51 49.22 17.01 2 0 16.46 -999 ? O2 SO4 B 98 >ARG^C 38 37.30 47.73 9.13 34.25 47.10 9.19 35.78 47.42 9.16 2 0 22.24 -999 ? O2 SO4 B 98 >LEU^C 39 35.52 54.94 11.09 35.22 56.79 10.00 35.37 55.87 10.54 3 0 15.53 -999 ? O2 SO4 B 98 >LYS^C 40 38.56 55.78 14.13 36.49 54.67 19.46 37.52 55.23 16.80 2 0 11.06 -999 ? O3 SO4 B 98 >SER^C 41 41.93 54.31 13.15 41.53 51.95 12.88 41.73 53.13 13.01 2 0 18.44 -999 ? O3 SO4 B 98 >MET?C 42 41.88 55.24 9.47 38.40 54.07 7.35 40.14 54.66 8.41 2 0 19.85 -999 ? O2 SO4 B 98 >LYS^C 43 44.51 57.55 7.93 45.41 57.60 2.53 44.96 57.58 5.23 2 0 24.87 -999 ? O1 SO4 B 98 >LEU^C 44 42.80 61.66 8.76 40.79 62.38 9.07 41.79 62.02 8.91 3 0 16.57 -999 ? O1 SO4 B 98 >LEU^C 45 45.52 64.99 7.52 45.57 67.13 7.11 45.55 66.06 7.31 3 0 16.01 -999 ? O1 SO4 G 98 >GLU^C 46 50.69 62.25 8.01 51.13 60.31 7.32 50.91 61.28 7.67 2 0 21.62 -999 ? O1 SO4 G 98 >ASP^C 47 52.35 68.73 7.44 53.77 68.19 8.90 53.06 68.46 8.17 2 0 15.36 -999 ? O1 SO4 G 98 >THR^C 48 54.32 67.52 3.31 53.22 66.22 1.92 53.77 66.87 2.61 2 0 20.63 -999 ? O1 SO4 G 98 >THR^C 49 54.47 71.34 2.97 53.02 71.99 1.49 53.74 71.66 2.23 2 0 17.78 -999 ? O1 SO4 G 98 >LYS^C 53 52.08 74.87 8.55 53.68 77.67 9.76 52.88 76.27 9.16 2 0 9.99 -999 ? O1 SO4 G 98 >ARG^C 54 47.35 77.58 12.02 46.60 80.48 12.07 46.97 79.03 12.05 2 0 -3.57 -999 ? O2 SO4 G 98s >TYR^C 55 47.75 71.21 7.02 49.94 71.35 5.28 48.85 71.28 6.15 3 0 13.14 -999 ? O1 SO4 G 98 >ILE^C 56 41.77 73.13 7.51 40.90 73.84 6.84 41.33 73.48 7.18 3 0 10.63 -999 ? O2 SO4 G 98 >VAL^C 57 40.15 68.84 7.90 40.73 66.95 8.77 40.44 67.90 8.33 3 0 14.46 -999 ? O2 SO4 G 98 >SER^C 58 36.51 68.85 6.81 34.70 69.16 5.19 35.60 69.00 6.00 2 0 17.56 -999 ? O2 SO4 G 98 >ILE^C 59 32.54 67.16 9.04 32.03 66.59 9.34 32.29 66.87 9.19 3 0 13.89 -999 ? O1 SO4 B 98 >MET?C 60 32.95 66.10 4.61 29.89 67.20 3.83 31.42 66.65 4.22 2 0 19.59 -999 ? O1 SO4 B 98 >LYS^C 61 36.09 64.08 4.06 41.92 64.26 5.20 39.00 64.17 4.63 2 0 18.78 -999 ? O2 SO4 G 98 >ILE^C 62 35.31 62.30 8.55 35.88 62.12 9.93 35.59 62.21 9.24 3 0 14.31 -999 ? O1 SO4 B 98 >ILE^C 63 30.61 62.42 5.58 29.42 63.06 5.92 30.02 62.74 5.75 3 0 17.73 -999 ? O2 SO4 B 98 >GLU^C 64 33.55 61.41 0.07 35.04 61.60 -1.35 34.30 61.50 -0.64 2 0 24.71 -999 ? O1 SO4 B 98 >MET?C 65 35.60 58.05 3.88 39.11 58.94 5.90 37.35 58.50 4.89 2 0 19.14 -999 ? O1 SO4 B 98 >ALA^C 66 32.77 56.47 5.84 32.00 57.18 6.90 32.38 56.82 6.37 2 0 17.82 -999 ? O2 SO4 B 98 >ASP^C 67 30.04 57.46 1.94 28.14 58.02 2.66 29.09 57.74 2.30 2 0 21.91 -999 ? O2 SO4 B 98 >GLN^C 68 34.08 56.63 -0.86 35.37 57.12 -2.50 34.73 56.88 -1.68 2 0 26.91 -999 ? O2 SO4 B 98 >THR^C 69 34.10 51.98 3.24 35.33 52.51 5.01 34.72 52.25 4.13 2 0 21.90 -999 ? O2 SO4 B 98 >PHE^C 70 31.79 51.56 7.42 33.97 52.08 9.14 32.88 51.82 8.28 3 0 19.45 -999 ? O2 SO4 B 98 >GLN^C 71 26.27 50.40 1.57 25.27 49.24 0.09 25.77 49.82 0.83 2 0 28.46 -999 ? O2 SO4 B 98 >ASN^C 72 23.36 49.74 5.38 21.28 50.08 5.21 22.32 49.91 5.29 2 0 25.42 -999 ? O2 SO4 B 98 >VAL^C 73 25.67 53.52 7.57 27.61 53.26 8.55 26.64 53.39 8.06 3 0 19.49 -999 ? O2 SO4 B 98 >ASP^C 74 22.31 56.81 8.52 20.99 55.96 7.12 21.65 56.39 7.82 2 0 21.34 -999 ? O2 SO4 B 98 >ILE^C 75 27.37 59.89 8.79 28.68 59.93 8.61 28.02 59.91 8.70 3 0 15.76 -999 ? O2 SO4 B 98 >GLN^C 76 23.02 62.38 13.63 21.43 62.31 12.27 22.22 62.34 12.95 2 0 15.54 -999 ? O2 SO4 B 98 >ASN^C 77 27.73 65.96 11.52 29.43 67.01 12.24 28.58 66.49 11.88 2 0 11.66 -999 ? O1 SO4 B 98 >ILE^C 78 27.22 65.41 17.32 26.59 64.87 17.69 26.91 65.14 17.50 3 0 7.91 -999 ? O2 SO4 B 98 >GLY^C 79 30.35 68.56 16.52 30.01 68.50 15.75 30.18 68.53 16.13 1 0 7.81 -999 ? O1 SO4 B 98 >GLU^C 80 34.00 71.90 15.96 33.03 73.74 16.11 33.51 72.82 16.04 2 0 10.43 -999 ? O1 SO4 B 98 >THR^C 81 32.44 70.74 10.47 30.91 72.18 9.85 31.68 71.46 10.16 2 0 14.82 -999 ? O1 SO4 B 98 >GLU^C 82 35.22 73.75 8.32 36.01 73.04 6.44 35.61 73.39 7.38 2 0 13.84 -999 ? O2 SO4 G 98 >CYH^C 83 39.04 71.20 12.28 40.33 69.47 14.06 39.68 70.33 13.17 2 0 11.10 -999 ? O3 SO4 G 98 >VAL^C 84 42.45 72.74 12.50 42.64 74.92 12.62 42.55 73.83 12.56 3 0 7.00 -999 ? O2 SO4 G 98 >VAL^C 85 45.22 70.22 12.88 45.40 68.13 12.27 45.31 69.17 12.57 3 0 10.88 -999 ? O1 SO4 G 98 >GLU^C 86 47.73 74.32 14.47 47.82 76.03 15.76 47.78 75.17 15.12 2 0 -3.80 -999 ? O1 SO4 G 98s >PHE^C 87 51.23 68.71 11.92 49.36 67.86 10.03 50.29 68.29 10.98 3 0 12.94 -999 ? O1 SO4 G 98 >LYS^C 88 54.64 69.50 16.48 57.80 73.26 18.32 56.22 71.38 17.40 2 0 13.34 -999 ? O1 SO4 G 98 >THR^C 89 57.31 66.79 16.84 57.63 66.54 14.69 57.47 66.66 15.77 2 0 17.30 -999 ? O1 SO4 G 98 >PRO^C 90 60.52 64.63 19.74 58.91 65.12 18.24 59.72 64.87 18.99 3 0 20.09 -999 ? O1 SO4 G 98 >ASN^D -1 16.53 52.99 5.43 14.70 53.34 4.35 15.61 53.16 4.89 2 0 22.78 -999 ? O3 SO4 A 98 >ALA^D 0 19.11 50.06 2.34 19.18 48.56 2.02 19.15 49.31 2.18 2 0 28.61 -999 ? O1 SO4 A 98 >MET?D 1 16.49 51.65 0.09 13.63 49.29 2.12 15.06 50.47 1.11 2 0 25.76 -999 ? O1 SO4 A 98 >SER^D 2 17.65 55.23 0.28 16.49 57.05 1.29 17.07 56.14 0.79 2 0 19.91 -999 ? O1 SO4 A 98 >ASP^D 3 20.82 57.89 -2.06 21.16 56.32 -3.42 20.99 57.11 -2.74 2 0 23.27 -999 ? O1 SO4 A 98 >THR^D 4 21.87 60.00 1.92 22.19 59.80 4.07 22.03 59.90 2.99 2 0 21.77 -999 ? O1 SO4 A 101 >LEU^D 5 21.91 64.01 -0.54 22.44 65.76 -1.79 22.17 64.88 -1.16 3 0 18.02 -999 ? O1 SO4 A 101 >TYR^D 6 26.01 63.69 3.97 25.71 61.11 5.03 25.86 62.40 4.50 3 0 19.91 -999 ? O2 SO4 B 98 >ILE^D 7 23.66 69.98 1.55 22.67 70.39 0.55 23.16 70.19 1.05 3 0 15.29 -999 ? O1 SO4 A 101 >LYS^D 8 27.51 71.81 3.37 32.49 73.32 5.07 30.00 72.57 4.22 2 0 16.84 -999 ? O2 SO4 G 98 >MET?D 9 26.64 75.29 2.23 23.18 77.35 1.03 24.91 76.32 1.63 2 0 13.39 -999 ? O1 SO4 A 101 >ASP^D 10 29.77 78.66 1.10 31.04 77.26 0.17 30.40 77.96 0.63 2 0 14.11 -999 ? O3 SO4 H 98 >GLN^D 11 29.23 82.94 6.17 30.09 83.02 8.08 29.66 82.98 7.12 2 0 8.68 -999 ? O3 SO4 H 98 >ALA^D 12 29.46 83.50 1.60 29.96 84.80 2.25 29.71 84.15 1.92 2 0 6.39 -999 ? O3 SO4 H 98 >VAL^D 13 30.78 83.42 -1.99 29.89 81.46 -2.47 30.34 82.44 -2.23 3 0 10.59 -999 ? O3 SO4 H 98 >GLU^D 14 33.54 87.36 -3.12 35.14 88.70 -3.13 34.34 88.03 -3.12 2 0 7.82 -999 ? O1 SO4 H 98 >ILE^D 15 30.41 83.61 -8.36 29.24 83.86 -7.54 29.83 83.74 -7.95 3 0 13.12 -999 ? O2 SO4 D 98 >THR^D 16 32.28 86.17 -11.58 34.47 86.13 -11.63 33.37 86.15 -11.60 2 0 15.63 -999 ? O1 SO4 H 98 >LYS^D 17 29.39 84.76 -13.56 30.84 80.02 -16.96 30.11 82.39 -15.26 2 0 20.86 -999 ? O2 SO4 D 98 >LYS^D 18 25.88 85.58 -14.78 24.68 87.72 -20.27 25.28 86.65 -17.53 2 0 17.82 -999 ? O2 SO4 D 98 >GLN^D 19 23.92 80.32 -14.41 26.04 80.23 -14.75 24.98 80.27 -14.58 2 0 18.20 -999 ? O2 SO4 D 98 >VAL^D 20 24.94 80.65 -9.94 25.23 81.68 -8.06 25.08 81.17 -9.00 3 0 14.47 -999 ? O2 SO4 D 98 >THR^D 21 24.73 76.89 -9.41 26.05 75.99 -10.87 25.39 76.44 -10.14 2 0 20.05 -999 ? O2 SO4 D 98 >VAL^D 22 24.42 74.76 -6.32 22.86 73.32 -5.69 23.64 74.04 -6.00 3 0 16.40 -999 ? O1 SO4 A 101 >GLY^D 23 28.08 73.70 -6.76 27.79 74.46 -6.64 27.94 74.08 -6.70 1 0 20.53 -999 ? O3 SO4 H 98 >ASP^D 24 28.51 78.50 -7.32 28.65 78.28 -9.47 28.58 78.39 -8.40 2 0 17.96 -999 ? O2 SO4 D 98 >VAL^D 25 27.51 77.62 -3.19 25.49 78.14 -2.69 26.50 77.88 -2.94 3 0 15.29 -999 ? O2 SO4 H 98 >ALA^D 26 27.86 74.28 -1.39 26.36 73.82 -1.21 27.11 74.05 -1.30 2 0 17.28 -999 ? O1 SO4 A 101 >LYS^D 27 29.93 71.13 -1.04 34.17 74.69 0.22 32.05 72.91 -0.41 2 0 16.88 -999 ? O3 SO4 H 98 >LEU^D 28 27.31 67.86 -2.98 25.70 69.23 -3.50 26.50 68.54 -3.24 3 0 19.71 -999 ? O1 SO4 A 101 >GLN^D 29 29.66 62.61 0.98 30.58 61.35 -0.58 30.12 61.98 0.20 2 0 24.07 -999 ? O2 SO4 B 98 >CYH^D 30 26.58 61.15 -1.72 24.03 60.40 -2.55 25.31 60.78 -2.13 2 0 22.64 -999 ? O1 SO4 A 98 >LYS^D 31 27.35 57.51 -2.44 28.18 52.58 -0.37 27.76 55.05 -1.40 2 0 26.65 -999 ? O2 SO4 B 98 >ASN^D 32 23.59 57.75 -5.56 22.78 57.86 -7.54 23.19 57.81 -6.55 2 0 24.04 -999 ? O1 SO4 A 98 >LYS^D 33 27.39 60.09 -7.61 30.86 59.98 -3.74 29.13 60.04 -5.68 2 0 27.38 -999 ? O2 SO4 B 98 >ASN^D 34 23.73 59.66 -10.72 24.84 58.14 -11.71 24.28 58.90 -11.22 2 0 26.70 -999 ? O1 SO4 A 98 >ILE^D 35 22.04 62.24 -6.37 21.10 61.82 -5.51 21.57 62.03 -5.94 3 0 20.18 -999 ? O1 SO4 A 98 >THR^D 36 25.44 65.07 -6.63 26.62 64.16 -5.07 26.03 64.62 -5.85 2 0 22.67 -999 ? O1 SO4 A 101 >ASN^D 37 26.87 64.11 -11.26 28.74 63.10 -10.98 27.80 63.60 -11.12 2 0 27.12 -999 ? O1 SO4 A 98 >ARG^D 38 19.75 65.40 -12.87 17.57 63.24 -12.70 18.66 64.32 -12.78 2 0 19.41 -999 ? O1 SO4 A 98 >LEU^D 39 22.08 68.32 -6.85 21.16 69.46 -5.29 21.62 68.89 -6.07 3 0 16.78 -999 ? O1 SO4 A 101 >LYS^D 40 25.73 70.39 -8.26 30.05 67.86 -8.27 27.89 69.13 -8.27 2 0 24.72 -999 ? O1 SO4 A 101 >SER^D 41 25.05 71.93 -11.64 26.77 70.90 -12.98 25.91 71.42 -12.31 2 0 23.64 -999 ? O1 SO4 A 101 >MET?D 42 21.42 73.09 -11.29 18.86 70.07 -9.71 20.14 71.58 -10.50 2 0 16.02 -999 ? O1 SO4 A 98 >LYS^D 43 20.60 76.81 -11.62 17.95 75.92 -16.70 19.28 76.37 -14.16 2 0 19.81 -999 ? O1 SO4 A 98 >LEU^D 44 21.18 78.65 -7.42 21.12 77.35 -5.73 21.15 78.00 -6.57 3 0 14.26 -999 ? O1 SO4 A 101 >LEU^D 45 21.02 82.69 -7.91 20.92 83.87 -6.17 20.97 83.28 -7.04 3 0 12.13 -999 ? O2 SO4 D 98 >GLU^D 46 18.90 84.79 -13.03 18.04 84.27 -14.91 18.47 84.53 -13.97 2 0 16.21 -999 ? O2 SO4 D 98 >ASP^D 47 23.80 89.09 -12.26 24.30 91.06 -11.59 24.05 90.07 -11.93 2 0 8.53 -999 ? O2 SO4 D 98 >THR^D 48 18.90 89.65 -12.84 17.09 88.54 -12.39 18.00 89.10 -12.61 2 0 12.43 -999 ? O2 SO4 D 98 >THR^D 49 19.11 93.12 -11.36 17.64 93.77 -9.90 18.37 93.44 -10.63 2 0 8.15 -999 ? O4 SO4 D 98 >LYS^D 50 22.21 94.98 -12.56 25.74 95.04 -15.13 23.98 95.01 -13.84 2 0 11.43 -999 ? O2 SO4 D 98 >GLY^D 51 21.30 97.63 -9.91 21.32 96.82 -9.79 21.31 97.22 -9.85 1 0 6.53 -999 ? O4 SO4 D 98 >LYS^D 52 22.05 94.95 -7.25 18.86 90.68 -4.25 20.45 92.82 -5.75 2 0 -5.62 -999 ? O3 SO4 D 98s >LYS^D 53 25.17 92.93 -6.31 30.62 94.29 -5.81 27.89 93.61 -6.06 2 0 -7.11 -999 ? O2 SO4 D 98s >ARG^D 54 26.61 91.73 -0.40 25.97 93.01 2.31 26.29 92.37 0.95 2 0 3.45 -999 ? O2 SO4 H 98s >TYR^D 55 21.25 88.17 -5.60 20.87 89.80 -7.84 21.06 88.99 -6.72 3 0 6.90 -999 ? O2 SO4 D 98 >ILE^D 56 20.54 85.92 0.77 20.36 85.96 1.89 20.45 85.94 1.33 3 0 9.42 -999 ? O3 SO4 D 98 >VAL^D 57 20.19 81.62 -0.84 20.98 80.63 -2.65 20.58 81.12 -1.75 3 0 11.95 -999 ? O1 SO4 A 101 >SER^D 58 18.53 79.58 1.89 16.77 78.83 3.31 17.65 79.21 2.60 2 0 7.16 -999 ? O1 SO4 A 101 >ILE^D 59 20.02 75.24 3.67 20.26 74.44 3.63 20.14 74.84 3.65 3 0 10.79 -999 ? O1 SO4 A 101 >MET?D 60 15.66 75.30 2.10 14.39 74.19 5.02 15.03 74.75 3.56 2 0 6.40 -999 ? O1 SO4 A 101 >LYS^D 61 15.82 76.20 -1.61 16.34 79.55 -6.63 16.08 77.88 -4.12 2 0 11.05 -999 ? O1 SO4 A 101 >ILE^D 62 19.88 73.57 -1.78 21.28 73.67 -2.10 20.58 73.62 -1.94 3 0 12.16 -999 ? O1 SO4 A 101 >ILE^D 63 16.33 71.22 1.48 16.44 70.75 2.83 16.38 70.98 2.15 3 0 9.32 -999 ? O1 SO4 A 101 >GLU^D 64 11.11 72.70 -2.52 9.97 74.46 -2.85 10.54 73.58 -2.69 2 0 4.69 -999 ? O1 SO4 A 98 >MET?D 65 15.21 71.41 -5.36 17.83 74.39 -6.89 16.52 72.90 -6.13 2 0 12.45 -999 ? O1 SO4 A 101 >ALA^D 66 16.72 68.04 -4.36 17.72 67.76 -3.23 17.22 67.90 -3.80 2 0 13.53 -999 ? O1 SO4 A 98 >ASP^D 67 12.67 67.39 -1.70 12.78 66.17 0.00 12.72 66.78 -0.85 2 0 10.35 -999 ? O1 SO4 A 98 >GLN^D 68 9.94 69.20 -7.37 8.82 71.05 -7.28 9.38 70.12 -7.33 2 0 7.16 -999 ? O1 SO4 A 98 >THR^D 69 14.05 66.14 -8.55 15.74 67.47 -8.81 14.90 66.81 -8.68 2 0 13.94 -999 ? O1 SO4 A 98 >PHE^D 70 17.59 63.79 -6.79 19.49 65.22 -8.23 18.54 64.50 -7.51 3 0 16.91 -999 ? O1 SO4 A 98 >GLN^D 71 11.52 59.75 -6.95 10.20 58.30 -7.78 10.86 59.03 -7.36 2 0 17.13 -999 ? O1 SO4 A 98 >ASN^D 72 14.86 56.46 -3.12 12.96 55.53 -3.55 13.91 55.99 -3.34 2 0 19.55 -999 ? O1 SO4 A 98 >VAL^D 73 17.00 60.47 -1.08 18.22 61.69 -2.40 17.61 61.08 -1.74 3 0 17.28 -999 ? O1 SO4 A 98 >ASP^D 74 17.76 60.86 3.69 16.79 58.99 3.77 17.27 59.93 3.73 2 0 18.84 -999 ? O3 SO4 A 98 >ILE^D 75 18.47 66.33 2.29 18.21 67.08 1.38 18.34 66.70 1.84 3 0 13.84 -999 ? O1 SO4 A 101 >GLN^D 76 22.88 64.76 7.57 21.35 65.00 8.99 22.12 64.88 8.28 2 0 17.98 -999 ? O2 SO4 B 98 >ASN^D 77 21.40 70.62 6.61 22.33 72.48 6.12 21.87 71.55 6.37 2 0 14.10 -999 ? O1 SO4 A 101 >ILE^D 78 26.84 68.98 6.82 27.27 67.90 7.79 27.06 68.44 7.30 3 0 17.27 -999 ? O1 SO4 B 98 >GLY^D 79 26.82 73.49 6.86 26.03 73.36 7.02 26.43 73.43 6.94 1 0 17.96 -999 ? O3 SO4 H 98 >GLU^D 80 27.20 78.28 6.63 27.55 78.96 8.54 27.38 78.62 7.59 2 0 13.01 -999 ? O3 SO4 H 98 >THR^D 81 21.50 77.60 6.38 20.81 77.76 8.41 21.15 77.68 7.40 2 0 12.67 -999 ? O1 SO4 A 101 >GLU^D 82 20.23 82.05 5.90 18.51 82.04 4.62 19.37 82.04 5.26 2 0 10.06 -999 ? O1 SO4 A 101 >CYH^D 83 24.59 81.86 1.79 26.67 81.17 0.03 25.63 81.51 0.91 2 0 11.14 -999 ? O2 SO4 H 98 >VAL^D 84 25.43 85.42 0.80 25.96 87.20 1.98 25.70 86.31 1.39 3 0 6.44 -999 ? O2 SO4 H 98 >VAL^D 85 26.27 85.59 -2.85 25.79 84.07 -4.31 26.03 84.83 -3.58 3 0 10.07 -999 ? O2 SO4 D 98 >GLU^D 86 28.96 89.52 -2.23 30.49 88.08 -2.23 29.72 88.80 -2.23 2 0 6.09 -999 ? O1 SO4 H 98 >PHE^D 87 26.49 88.14 -9.15 24.60 86.08 -9.28 25.54 87.11 -9.22 3 0 9.40 -999 ? O2 SO4 D 98 >LYS^D 88 31.41 91.20 -9.65 34.96 94.25 -6.87 33.19 92.72 -8.26 2 0 10.34 -999 ? O1 SO4 H 98 >THR^D 89 34.24 91.08 -12.27 32.83 90.65 -13.91 33.53 90.86 -13.09 2 0 14.09 -999 ? O2 SO4 D 98 >PRO^D 90 38.03 90.74 -10.00 37.32 91.75 -11.89 37.67 91.25 -10.94 3 0 15.00 -999 ? O1 SO4 H 98 >ASN^E -1 36.52 105.42 27.01 37.15 104.38 25.24 36.83 104.90 26.12 2 0 14.64 -999 ? O1 SO4 H 99 >ALA^E 0 40.94 104.77 29.06 42.36 105.24 28.65 41.65 105.01 28.86 2 0 19.28 -999 ? O1 SO4 H 99 >MET?E 1 40.20 106.03 32.62 43.02 107.61 33.71 41.61 106.82 33.16 2 0 22.51 -999 ? O1 SO4 H 99 >SER^E 2 37.10 103.86 32.70 35.59 105.21 31.38 36.34 104.54 32.04 2 0 17.76 -999 ? O3 SO4 H 99 >ASP^E 3 35.41 100.43 35.58 36.12 101.39 37.34 35.77 100.91 36.46 2 0 19.44 -999 ? O1 SO4 E 98 >THR^E 4 35.34 97.89 31.90 36.40 97.36 30.03 35.87 97.62 30.96 2 0 17.30 -999 ? O4 SO4 F 98 >LEU^E 5 31.17 96.31 33.45 29.54 95.47 34.60 30.36 95.89 34.03 3 0 14.82 -999 ? O2 SO4 E 98 >TYR^E 6 35.05 92.02 31.21 37.39 93.36 30.51 36.22 92.69 30.86 3 0 12.71 -999 ? O4 SO4 F 98 >ILE^E 7 28.02 91.34 30.62 26.83 92.14 30.96 27.43 91.74 30.79 3 0 11.77 -999 ? O1 SO4 F 98 >LYS^E 8 28.85 86.78 30.32 29.61 81.47 30.45 29.23 84.13 30.38 2 0 -2.80 -999 ? O1 SO4 F 98s >MET?E 9 25.10 86.12 30.01 21.54 88.15 28.71 23.32 87.13 29.36 2 0 11.19 -999 ? O1 SO4 E 100 >ASP^E 10 22.81 82.11 31.51 23.99 82.10 33.28 23.40 82.11 32.39 2 0 6.37 -999 ? O1 SO4 F 98 >GLN^E 11 21.71 79.48 25.39 22.55 77.66 24.60 22.13 78.57 25.00 2 0 8.92 -999 ? O3 SO4 A 100 >ALA^E 12 18.87 79.75 29.56 18.33 78.46 28.88 18.60 79.10 29.22 2 0 6.31 -999 ? O3 SO4 A 100 >VAL^E 13 17.94 79.75 33.19 18.57 81.56 34.36 18.26 80.65 33.77 3 0 10.63 -999 ? O3 SO4 A 100 >GLU^E 14 14.01 76.02 34.36 14.58 74.33 33.22 14.29 75.18 33.79 2 0 6.83 -999 ? O2 SO4 A 100 >ILE^E 15 13.68 81.62 37.60 14.78 82.21 38.41 14.23 81.92 38.00 3 0 12.50 -999 ? O3 SO4 E 100 >THR^E 16 11.49 79.27 41.03 12.53 77.85 42.31 12.01 78.56 41.67 2 0 15.68 -999 ? O4 SO4 E 99 >LYS^E 17 11.16 82.90 42.25 15.76 84.88 41.92 13.46 83.89 42.08 2 0 11.40 -999 ? O3 SO4 E 98 >LYS^E 18 9.00 85.50 40.44 4.27 83.35 41.10 6.63 84.42 40.77 2 0 9.11 -999 ? O1 SO4 E 101 >GLN^E 19 13.09 89.82 41.38 13.69 90.19 43.41 13.39 90.01 42.39 2 0 6.82 -999 ? O3 SO4 E 98 >VAL^E 20 15.13 87.60 38.38 15.16 86.07 36.77 15.14 86.83 37.57 3 0 10.58 -999 ? O3 SO4 E 98 >THR^E 21 18.17 89.66 39.17 18.77 89.11 41.19 18.47 89.39 40.18 2 0 7.51 -999 ? O3 SO4 E 98 >VAL^E 22 21.07 90.40 36.84 21.98 92.27 36.10 21.53 91.33 36.47 3 0 8.48 -999 ? O2 SO4 E 98 >GLY^E 23 23.36 87.90 38.60 22.60 87.78 38.40 22.98 87.84 38.50 1 0 11.21 -999 ? O2 SO4 F 98 >ASP^E 24 19.30 85.20 38.42 18.91 85.20 40.47 19.10 85.20 39.44 2 0 11.41 -999 ? O3 SO4 E 98 >VAL^E 25 21.17 85.60 34.42 19.86 86.77 33.12 20.51 86.18 33.77 3 0 11.20 -999 ? O1 SO4 F 98 >ALA^E 26 24.86 86.50 33.95 24.84 87.81 33.16 24.85 87.16 33.56 2 0 9.03 -999 ? O1 SO4 F 98 >LYS^E 27 28.34 86.25 35.36 29.03 81.75 38.50 28.69 84.00 36.93 2 0 3.95 -999 ? O2 SO4 F 98 >LEU^E 28 29.22 90.71 36.52 27.25 91.50 36.17 28.24 91.11 36.35 3 0 10.99 -999 ? O4 SO4 F 98 >GLN^E 29 35.61 89.23 36.18 36.75 90.47 37.54 36.18 89.85 36.86 2 0 11.01 -999 ? O4 SO4 F 98 >CYH^E 30 35.02 94.24 36.93 34.39 96.88 36.96 34.70 95.56 36.94 2 0 16.20 -999 ? O4 SO4 F 98 >LYS^E 31 38.37 95.16 38.53 44.05 97.76 37.81 41.21 96.46 38.17 2 0 16.15 -999 ? O4 SO4 F 99 >ASN^E 32 35.98 99.11 40.00 34.65 100.30 41.23 35.32 99.71 40.62 2 0 17.22 -999 ? O1 SO4 E 98 >LYS^E 33 34.06 95.52 42.73 36.38 91.70 40.89 35.22 93.61 41.81 2 0 13.30 -999 ? O4 SO4 F 98 >ASN^E 34 32.09 99.82 43.74 33.24 100.16 45.53 32.66 99.99 44.64 2 0 16.09 -999 ? O1 SO4 E 98 >ILE^E 35 31.02 98.54 38.84 31.21 99.39 37.75 31.12 98.97 38.30 3 0 14.14 -999 ? O1 SO4 E 98 >THR^E 36 29.44 94.42 40.07 31.31 93.54 39.64 30.38 93.98 39.86 2 0 13.66 -999 ? O4 SO4 F 98 >ASN^E 37 29.19 95.14 44.87 30.79 93.93 45.66 29.99 94.54 45.26 2 0 14.35 -999 ? O1 SO4 E 98 >ARG^E 38 23.80 99.94 42.90 22.97 102.92 42.78 23.39 101.43 42.84 2 0 7.05 -999 ? O1 SO4 E 98 >LEU^E 39 25.53 95.55 38.15 24.58 95.79 36.24 25.06 95.67 37.19 3 0 8.81 -999 ? O2 SO4 E 98 >LYS^E 40 24.58 91.80 40.42 29.35 89.74 40.88 26.97 90.77 40.65 2 0 11.34 -999 ? O2 SO4 F 98 >SER^E 41 21.76 92.69 42.85 22.82 93.00 44.99 22.29 92.85 43.92 2 0 7.53 -999 ? O3 SO4 E 98 >MET?E 42 19.37 94.60 40.63 21.29 98.17 39.12 20.33 96.39 39.88 2 0 -4.52 -999 ? O2 SO4 E 98s >LYS^E 43 15.97 93.25 39.56 11.95 94.69 43.99 13.96 93.97 41.77 2 0 -5.23 -999 ? O3 SO4 E 98s >LEU^E 44 16.96 91.66 35.29 17.89 91.71 33.35 17.42 91.69 34.32 3 0 8.22 -999 ? O2 SO4 E 98 >LEU^E 45 12.73 89.75 34.05 11.52 88.93 32.40 12.12 89.34 33.23 3 0 6.30 -999 ? O3 SO4 E 100 >GLU^E 46 8.57 90.26 39.36 8.03 91.75 40.76 8.30 91.01 40.06 2 0 9.68 -999 ? O4 SO4 E 98 >ASP^E 47 7.01 85.70 36.58 5.69 84.42 35.51 6.35 85.06 36.04 2 0 7.28 -999 ? O1 SO4 E 101 >THR^E 48 3.90 89.28 35.60 4.83 91.16 36.16 4.36 90.22 35.88 2 0 10.22 -999 ? O1 SO4 E 101 >THR^E 49 2.65 88.66 32.05 3.51 89.44 30.20 3.08 89.05 31.12 2 0 6.32 -999 ? O4 SO4 E 100 >LYS^E 50 -0.63 86.71 31.63 -5.73 84.66 33.17 -3.18 85.68 32.40 2 0 -3.25 -999 ? O4 SO4 E 101s >GLY^E 51 -0.50 83.19 30.10 0.07 83.69 30.29 -0.21 83.44 30.20 1 0 3.19 -999 ? O2 SO4 E 101s >LYS^E 52 3.32 83.40 30.11 6.89 87.28 26.75 5.10 85.34 28.43 2 0 -2.26 -999 ? O4 SO4 E 100s >LYS^E 53 6.21 81.48 31.79 5.18 79.75 36.44 5.69 80.61 34.12 2 0 -7.67 -999 ? O4 SO4 E 99s >ARG^E 54 9.47 78.67 28.28 9.00 77.45 25.51 9.23 78.06 26.89 2 0 4.00 -999 ? O4 SO4 A 100s >TYR^E 55 9.43 86.24 30.71 6.98 86.67 32.03 8.21 86.46 31.37 3 0 -4.29 -999 ? O3 SO4 E 100s >ILE^E 56 13.50 86.19 25.31 13.77 86.15 24.14 13.63 86.17 24.73 3 0 -3.90 -999 ? O1 SO4 E 100s >VAL^E 57 16.07 88.82 28.24 16.12 89.25 30.39 16.10 89.04 29.32 3 0 6.44 -999 ? O1 SO4 E 100 >SER^E 58 18.27 90.74 25.89 18.65 92.23 23.97 18.46 91.48 24.93 2 0 8.82 -999 ? O1 SO4 E 100 >ILE^E 59 23.18 91.30 26.32 23.86 91.54 26.72 23.52 91.42 26.52 3 0 13.07 -999 ? O1 SO4 E 100 >MET?E 60 20.52 95.18 25.78 22.24 96.00 22.76 21.38 95.59 24.27 2 0 13.93 -999 ? O1 SO4 E 100 >LYS^E 61 18.47 95.44 29.00 13.23 93.32 31.41 15.85 94.38 30.20 2 0 7.71 -999 ? O3 SO4 E 100 >ILE^E 62 22.28 93.50 31.23 22.69 92.34 31.97 22.49 92.92 31.60 3 0 11.15 -999 ? O2 SO4 E 98 >ILE^E 63 23.99 97.27 27.79 24.92 97.20 26.69 24.45 97.23 27.24 3 0 14.93 -999 ? O2 SO4 E 98 >GLU^E 64 18.37 100.70 29.05 16.64 100.36 27.85 17.51 100.53 28.45 2 0 12.65 -999 ? O2 SO4 E 98 >MET?E 65 20.23 99.46 33.04 18.52 96.50 35.70 19.37 97.98 34.37 2 0 4.82 -999 ? O2 SO4 E 98 >ALA^E 66 24.00 99.60 33.74 25.01 98.60 33.22 24.51 99.10 33.48 2 0 10.69 -999 ? O2 SO4 E 98 >ASP^E 67 24.12 102.88 30.07 25.76 102.18 28.80 24.94 102.53 29.44 2 0 15.12 -999 ? O2 SO4 E 98 >GLN^E 68 19.27 104.30 32.48 17.34 103.35 32.10 18.30 103.82 32.29 2 0 9.99 -999 ? O2 SO4 E 98 >THR^E 69 23.29 103.54 37.08 22.90 101.47 37.55 23.09 102.51 37.31 2 0 7.63 -999 ? O2 SO4 E 98 >PHE^E 70 27.44 101.69 37.06 26.67 99.57 38.68 27.05 100.63 37.87 3 0 10.71 -999 ? O1 SO4 E 98 >GLN^E 71 28.71 108.30 37.57 27.24 109.83 37.83 27.97 109.06 37.70 2 0 15.62 -999 ? O1 SO4 E 98 >ASN^E 72 33.06 107.01 33.69 32.90 109.03 32.98 32.98 108.02 33.34 2 0 16.78 -999 ? O3 SO4 H 99 >VAL^E 73 31.55 102.50 32.70 30.91 101.22 34.36 31.23 101.86 33.53 3 0 16.34 -999 ? O2 SO4 E 98 >ASP^E 74 33.89 100.52 28.91 34.66 102.33 28.37 34.28 101.43 28.64 2 0 16.85 -999 ? O3 SO4 H 99 >ILE^E 75 29.22 97.27 28.84 27.99 97.22 29.26 28.61 97.25 29.05 3 0 16.10 -999 ? O2 SO4 E 98 >GLN^E 76 34.34 93.25 26.14 34.59 94.70 24.63 34.46 93.97 25.39 2 0 16.75 -999 ? O4 SO4 F 98 >ASN^E 77 28.55 91.68 25.52 27.29 90.04 25.89 27.92 90.86 25.70 2 0 12.24 -999 ? O1 SO4 F 98 >ILE^E 78 32.17 87.86 27.82 33.48 87.79 27.34 32.83 87.83 27.58 3 0 9.39 -999 ? O4 SO4 F 98 >GLY^E 79 28.66 85.53 26.56 28.52 86.26 26.20 28.59 85.90 26.38 1 0 8.32 -999 ? O1 SO4 F 98 >GLU^E 80 24.69 82.90 25.83 25.03 81.85 24.02 24.86 82.38 24.93 2 0 10.44 -999 ? O1 SO4 F 98 >THR^E 81 22.91 88.06 23.75 23.31 88.02 21.60 23.11 88.04 22.68 2 0 13.20 -999 ? O1 SO4 E 100 >GLU^E 82 18.55 86.92 22.29 17.15 88.50 22.59 17.85 87.71 22.44 2 0 7.09 -999 ? O1 SO4 E 100 >CYH^E 83 18.78 84.52 27.85 19.09 83.67 30.41 18.93 84.09 29.13 2 0 10.22 -999 ? O3 SO4 E 100 >VAL^E 84 15.63 82.44 27.90 14.74 81.04 26.46 15.19 81.74 27.18 3 0 6.36 -999 ? O4 SO4 A 100 >VAL^E 85 14.20 82.70 31.39 14.62 84.36 32.74 14.41 83.53 32.07 3 0 7.38 -999 ? O3 SO4 E 100 >GLU^E 86 11.04 77.69 31.13 11.90 76.15 29.90 11.47 76.92 30.51 2 0 -3.35 -999 ? O2 SO4 A 100s >PHE^E 87 9.49 82.93 35.89 10.80 85.38 36.00 10.15 84.16 35.94 3 0 8.96 -999 ? O3 SO4 E 100 >LYS^E 88 8.99 76.99 36.99 13.89 74.36 37.39 11.44 75.67 37.19 2 0 10.66 -999 ? O2 SO4 A 100 >THR^E 89 6.04 76.45 39.17 4.16 75.87 38.14 5.10 76.16 38.66 2 0 9.32 -999 ? O3 SO4 E 101 >PRO^E 90 8.64 76.00 42.88 6.60 75.49 42.09 7.62 75.74 42.49 3 0 14.21 -999 ? O3 SO4 E 101 >SER^F 2 45.93 101.90 28.01 43.60 101.19 27.96 44.76 101.55 27.99 2 0 21.69 -999 ? O1 SO4 H 99 >ASP^F 3 47.98 97.66 27.07 49.75 98.84 27.22 48.87 98.25 27.15 2 0 19.03 -999 ? O1 SO4 F 99 >THR^F 4 44.52 96.06 24.57 42.91 96.52 23.19 43.71 96.29 23.88 2 0 16.47 -999 ? O4 SO4 G 98 >LEU^F 5 45.08 91.86 26.66 46.00 90.00 27.36 45.54 90.93 27.01 3 0 13.96 -999 ? O4 SO4 G 98 >TYR^F 6 43.50 91.41 20.74 43.29 94.04 19.81 43.40 92.73 20.28 3 0 11.86 -999 ? O4 SO4 G 98 >ILE^F 7 41.95 86.30 25.47 42.15 86.12 26.87 42.05 86.21 26.17 3 0 11.01 -999 ? O4 SO4 G 98 >LYS^F 8 41.51 83.47 21.82 41.46 80.18 17.13 41.49 81.83 19.47 2 0 -2.64 -999 ? O3 SO4 G 98s >MET?F 9 40.87 80.53 24.04 39.38 79.94 28.06 40.13 80.23 26.05 2 0 9.49 -999 ? O4 SO4 F 98 >ASP^F 10 41.60 75.88 23.04 43.57 76.38 22.25 42.59 76.13 22.65 2 0 6.00 -999 ? O3 SO4 G 98 >GLN^F 11 35.15 73.93 22.19 33.93 73.51 20.50 34.54 73.72 21.35 2 0 7.98 -999 ? O1 SO4 B 98 >ALA^F 12 39.26 71.93 24.40 38.49 70.66 24.02 38.87 71.29 24.21 2 0 6.68 -999 ? O1 SO4 B 98 >VAL^F 13 42.84 70.90 25.15 43.72 72.92 25.40 43.28 71.91 25.28 3 0 11.14 -999 ? O3 SO4 G 98 >GLU^F 14 43.82 65.97 24.59 43.15 64.34 25.72 43.48 65.15 25.15 2 0 8.91 -999 ? O3 SO4 B 98 >ILE^F 15 47.09 69.43 29.64 48.23 69.61 30.48 47.66 69.52 30.06 3 0 14.96 -999 ? O1 SO4 B 99 >THR^F 16 50.65 66.44 29.35 52.62 66.97 28.53 51.64 66.70 28.94 2 0 18.11 -999 ? O2 SO4 F 99 >LYS^F 17 52.16 68.04 32.49 52.28 73.30 30.55 52.22 70.67 31.52 2 0 11.91 -999 ? O2 SO4 F 99 >LYS^F 18 50.80 68.68 36.01 54.22 70.71 39.38 52.51 69.70 37.69 2 0 11.12 -999 ? O3 SO4 F 99 >GLN^F 19 51.05 74.68 37.12 50.53 74.38 39.17 50.79 74.53 38.14 2 0 7.42 -999 ? O2 SO4 F 99 >VAL^F 20 48.26 74.21 33.49 46.49 73.29 32.59 47.37 73.75 33.04 3 0 10.32 -999 ? O2 SO4 F 99 >THR^F 21 48.99 77.69 32.33 51.06 78.17 31.75 50.02 77.93 32.04 2 0 7.87 -999 ? O2 SO4 F 99 >VAL^F 22 47.04 80.47 30.66 46.37 82.44 31.16 46.71 81.46 30.91 3 0 8.67 -999 ? O2 SO4 F 99 >GLY^F 23 49.33 79.87 27.66 48.82 79.35 28.02 49.07 79.61 27.84 1 0 11.27 -999 ? O2 SO4 F 99 >ASP^F 24 48.41 75.24 28.65 50.38 75.02 29.23 49.39 75.13 28.94 2 0 11.64 -999 ? O2 SO4 F 99 >VAL^F 25 44.59 77.08 26.86 43.75 77.13 28.88 44.17 77.10 27.87 3 0 11.00 -999 ? O3 SO4 G 98 >ALA^F 26 44.62 80.35 24.96 44.03 81.40 25.89 44.32 80.87 25.42 2 0 8.97 -999 ? O3 SO4 G 98 >LYS^F 27 46.53 82.23 22.34 45.41 77.92 18.82 45.97 80.08 20.58 2 0 -2.69 -999 ? O3 SO4 G 98s >LEU^F 28 47.95 85.85 24.87 47.20 85.34 26.87 47.57 85.60 25.87 3 0 10.33 -999 ? O4 SO4 G 98 >GLN^F 29 48.16 89.87 19.27 50.25 89.54 18.87 49.20 89.71 19.07 2 0 9.73 -999 ? O4 SO4 G 98 >CYH^F 30 49.12 92.52 22.86 49.08 94.00 25.26 49.10 93.26 24.06 2 0 15.62 -999 ? O4 SO4 G 98 >LYS^F 31 51.30 95.37 21.59 53.27 98.82 17.99 52.29 97.09 19.79 2 0 14.46 -999 ? O4 SO4 G 99 >ASN^F 32 52.42 96.20 26.17 53.64 96.23 27.90 53.03 96.21 27.03 2 0 16.47 -999 ? O1 SO4 F 99 >LYS^F 33 54.64 92.04 25.17 53.12 91.36 20.52 53.88 91.70 22.85 2 0 13.22 -999 ? O4 SO4 G 98 >ASN^F 34 55.81 93.55 29.60 57.73 94.17 28.88 56.77 93.86 29.24 2 0 15.27 -999 ? O1 SO4 F 99 >ILE^F 35 50.55 92.80 28.91 49.65 93.75 28.93 50.10 93.27 28.92 3 0 13.65 -999 ? O1 SO4 F 99 >THR^F 36 51.45 88.86 27.08 51.31 88.50 24.90 51.38 88.68 25.99 2 0 12.41 -999 ? O4 SO4 G 98 >ASN^F 37 55.94 87.98 28.76 56.75 87.62 26.85 56.35 87.80 27.81 2 0 12.96 -999 ? O1 SO4 F 99 >ARG^F 38 53.18 90.64 35.04 52.60 89.54 37.91 52.89 90.09 36.47 2 0 6.09 -999 ? O1 SO4 F 99 >LEU^F 39 48.58 87.03 30.89 46.42 86.78 31.29 47.50 86.91 31.09 3 0 9.15 -999 ? O1 SO4 F 99 >LYS^F 40 51.03 83.54 29.50 55.45 83.21 25.65 53.24 83.38 27.58 2 0 13.01 -999 ? O1 SO4 F 99 >SER^F 41 52.82 81.65 32.33 54.90 82.69 31.72 53.86 82.17 32.03 2 0 7.12 -999 ? O1 SO4 F 99 >MET?F 42 50.26 82.29 35.07 48.77 86.26 35.98 49.51 84.28 35.52 2 0 -4.88 -999 ? O1 SO4 F 99s >LYS^F 43 49.14 79.09 36.79 53.83 77.00 40.39 51.49 78.05 38.59 2 0 -4.91 -999 ? O3 SO4 F 99s >LEU^F 44 45.29 78.51 34.47 43.72 79.28 33.28 44.51 78.90 33.88 3 0 8.20 -999 ? O2 SO4 F 99 >LEU^F 45 44.01 74.08 35.48 41.97 74.11 36.21 42.99 74.10 35.84 3 0 7.13 -999 ? O1 SO4 B 99 >GLU^F 46 44.33 73.44 40.56 44.11 75.25 41.62 44.22 74.35 41.09 2 0 7.74 -999 ? O1 SO4 B 99 >ASP^F 47 46.87 67.65 38.32 45.99 66.05 37.24 46.43 66.85 37.78 2 0 12.23 -999 ? O1 SO4 B 99 >THR^F 48 43.35 67.32 41.72 42.02 68.91 42.38 42.68 68.11 42.05 2 0 7.41 -999 ? O3 SO4 B 99 >GLY^F 51 39.10 61.13 40.69 39.74 61.10 40.18 39.42 61.12 40.44 1 0 11.55 -999 ? O3 SO4 B 99 >LYS^F 52 38.22 62.23 37.15 34.42 63.43 33.29 36.32 62.83 35.22 2 0 8.74 -999 ? O3 SO4 B 98 >LYS^F 53 40.29 64.49 34.92 44.90 60.62 36.33 42.59 62.55 35.63 2 0 15.43 -999 ? O3 SO4 B 99 >ARG^F 54 35.46 65.05 30.70 33.44 65.52 28.42 34.45 65.28 29.56 2 0 -3.52 -999 ? O4 SO4 B 98s >TYR^F 55 40.00 70.25 35.72 41.14 68.78 37.80 40.57 69.52 36.76 3 0 6.32 -999 ? O1 SO4 B 99 >ILE^F 56 34.81 73.64 32.76 34.19 73.99 32.18 34.50 73.82 32.47 3 0 5.77 -999 ? O3 SO4 F 98 >VAL^F 57 37.94 77.04 32.53 40.13 77.17 32.55 39.04 77.10 32.54 3 0 7.59 -999 ? O3 SO4 F 98 >SER^F 58 35.84 80.05 31.89 34.19 81.72 32.49 35.02 80.88 32.19 2 0 -2.67 -999 ? O4 SO4 F 98s >ILE^F 59 36.78 83.61 28.73 37.17 84.05 28.28 36.98 83.83 28.50 3 0 7.88 -999 ? O4 SO4 F 98 >MET?F 60 36.04 84.96 33.02 33.48 87.06 32.10 34.76 86.01 32.56 2 0 6.43 -999 ? O4 SO4 F 98 >LYS^F 61 38.64 83.44 35.37 40.93 78.18 37.83 39.79 80.81 36.60 2 0 6.18 -999 ? O1 SO4 B 99 >ILE^F 62 41.51 84.20 31.52 42.35 83.56 30.46 41.93 83.88 30.99 3 0 10.63 -999 ? O4 SO4 F 98 >ILE^F 63 38.46 88.49 32.11 37.63 89.08 31.06 38.05 88.79 31.59 3 0 10.02 -999 ? O4 SO4 F 98 >GLU^F 64 38.79 87.85 38.85 37.94 86.49 40.22 38.37 87.17 39.54 2 0 10.02 -999 ? O4 SO4 F 98 >MET?F 65 43.35 87.33 36.63 44.12 83.12 36.17 43.73 85.23 36.40 2 0 6.97 -999 ? O2 SO4 F 99 >ALA^F 66 44.58 89.86 34.12 44.15 89.91 32.67 44.37 89.88 33.40 2 0 11.62 -999 ? O1 SO4 F 99 >ASP^F 67 40.93 92.45 36.11 39.74 93.34 34.53 40.34 92.89 35.32 2 0 14.42 -999 ? O4 SO4 F 98 >GLN^F 68 42.72 89.86 40.60 42.85 87.80 41.18 42.78 88.83 40.89 2 0 9.31 -999 ? O4 SO4 F 99 >THR^F 69 47.59 91.79 38.08 47.95 89.98 37.02 47.77 90.88 37.55 2 0 7.80 -999 ? O1 SO4 F 99 >PHE^F 70 48.22 92.95 33.59 49.65 90.69 32.76 48.94 91.82 33.18 3 0 10.24 -999 ? O1 SO4 F 99 >GLN^F 71 46.53 100.10 37.35 47.45 100.93 39.08 46.99 100.52 38.22 2 0 17.92 -999 ? O4 SO4 F 99 >ASN^F 72 46.32 100.81 32.39 45.75 102.59 31.33 46.04 101.70 31.86 2 0 21.28 -999 ? O1 SO4 F 99 >VAL^F 73 44.57 96.62 30.55 45.99 94.96 30.40 45.28 95.79 30.47 3 0 16.06 -999 ? O1 SO4 F 99 >ASP^F 74 41.08 97.48 27.34 40.43 99.18 28.46 40.76 98.33 27.90 2 0 20.68 -999 ? O4 SO4 F 98 >ILE^F 75 40.32 91.82 28.33 40.86 90.63 29.09 40.59 91.22 28.71 3 0 14.25 -999 ? O4 SO4 F 98 >GLN^F 76 39.61 93.52 22.32 37.87 94.70 22.22 38.74 94.11 22.27 2 0 16.01 -999 ? O4 SO4 G 98 >ASN^F 77 36.69 87.58 24.76 36.88 85.52 24.78 36.79 86.55 24.77 2 0 11.35 -999 ? O4 SO4 F 98 >ILE^F 78 39.56 86.76 19.64 39.40 87.78 18.63 39.48 87.27 19.14 3 0 8.41 -999 ? O4 SO4 G 98 >GLY^F 79 37.74 82.94 21.01 37.22 83.38 21.45 37.48 83.16 21.23 1 0 8.14 -999 ? O3 SO4 G 98 >GLU^F 80 36.18 78.34 22.06 34.34 78.21 21.07 35.26 78.28 21.57 2 0 10.51 -999 ? O3 SO4 G 98 >THR^F 81 34.16 81.46 26.50 32.14 82.00 25.94 33.15 81.73 26.22 2 0 7.50 -999 ? O1 SO4 F 98 >GLU^F 82 32.17 77.86 28.89 32.50 78.33 30.97 32.33 78.10 29.93 2 0 -2.80 -999 ? O3 SO4 F 98s >CYH^F 83 37.58 75.57 27.60 40.26 75.00 26.98 38.92 75.29 27.29 2 0 11.45 -999 ? O3 SO4 G 98 >VAL^F 84 37.42 71.89 28.42 35.81 70.41 28.23 36.61 71.15 28.33 3 0 7.34 -999 ? O4 SO4 B 98 >VAL^F 85 40.77 70.82 29.81 42.23 72.08 30.79 41.50 71.45 30.30 3 0 10.28 -999 ? O2 SO4 B 99 >GLU^F 86 40.89 64.79 29.38 40.46 63.69 27.61 40.68 64.24 28.50 2 0 6.89 -999 ? O3 SO4 B 98 >PHE^F 87 45.14 66.87 33.61 45.33 69.50 34.58 45.24 68.19 34.09 3 0 11.46 -999 ? O1 SO4 B 99 >LYS^F 88 45.93 61.96 30.32 44.83 57.40 31.09 45.38 59.68 30.71 2 0 14.14 -999 ? O3 SO4 B 98 >THR^F 89 49.43 60.48 29.96 49.87 59.93 32.01 49.65 60.21 30.98 2 0 17.77 -999 ? O3 SO4 B 98 >MET?G 1 42.16 109.36 20.74 39.13 111.18 18.09 40.65 110.27 19.41 2 0 9.40 -999 ? O1 SO4 H 99 >SER^G 2 43.10 106.02 19.14 42.49 103.79 20.02 42.80 104.91 19.58 2 0 16.13 -999 ? O1 SO4 H 99 >ASP^G 3 42.09 104.84 14.58 42.49 106.88 14.19 42.29 105.86 14.38 2 0 14.08 -999 ? O1 SO4 H 99 >THR^G 4 38.98 101.74 15.99 37.37 101.47 17.41 38.18 101.60 16.70 2 0 14.09 -999 ? O1 SO4 H 99 >LEU^G 5 40.90 98.82 12.82 41.50 98.00 10.95 41.20 98.41 11.89 3 0 14.14 -999 ? O4 SO4 H 98 >TYR^G 6 34.79 98.42 13.31 34.07 100.40 15.11 34.43 99.41 14.21 3 0 12.29 -999 ? O4 SO4 H 98 >ILE^G 7 39.06 92.91 11.35 40.55 92.76 11.05 39.80 92.84 11.20 3 0 11.40 -999 ? O3 SO4 H 98 >LYS^G 8 35.19 91.06 9.36 30.58 89.40 6.49 32.88 90.23 7.92 2 0 -2.63 -999 ? O3 SO4 H 98s >MET?G 9 37.09 88.04 8.06 40.56 85.83 9.22 38.82 86.93 8.64 2 0 8.83 -999 ? O2 SO4 G 98 >ASP^G 10 35.37 85.56 4.34 35.71 87.52 3.58 35.54 86.54 3.96 2 0 5.77 -999 ? O3 SO4 H 98 >GLN^G 11 33.32 80.03 7.62 31.36 79.17 7.44 32.34 79.60 7.53 2 0 12.03 -999 ? O3 SO4 H 98 >ALA^G 12 36.44 80.72 3.41 35.69 79.46 2.99 36.07 80.09 3.20 2 0 12.31 -999 ? O3 SO4 H 98 >VAL^G 13 37.96 82.34 0.32 39.39 84.00 0.30 38.68 83.17 0.31 3 0 11.51 -999 ? O3 SO4 H 98 >GLU^G 14 37.85 80.26 -5.29 37.72 78.23 -4.70 37.78 79.25 -4.99 2 0 16.82 -999 ? O3 SO4 H 98 >ILE^G 15 43.27 83.14 -3.58 43.29 84.43 -4.00 43.28 83.78 -3.79 3 0 15.23 -999 ? O2 SO4 G 99 >THR^G 16 43.71 82.12 -8.10 42.12 82.94 -9.31 42.91 82.53 -8.70 2 0 18.71 -999 ? O1 SO4 H 98 >LYS^G 17 46.49 84.72 -7.84 43.83 88.09 -6.11 45.16 86.41 -6.97 2 0 13.60 -999 ? O2 SO4 G 99 >LYS^G 18 49.87 84.06 -6.22 48.64 86.58 -9.45 49.25 85.32 -7.83 2 0 14.34 -999 ? O2 SO4 G 99 >GLN^G 19 50.62 87.92 -1.74 50.97 89.54 -3.06 50.79 88.73 -2.40 2 0 7.05 -999 ? O2 SO4 G 99 >VAL^G 20 46.99 86.40 -0.30 45.50 84.96 0.34 46.24 85.68 0.02 3 0 10.76 -999 ? O3 SO4 G 99 >THR^G 21 46.55 89.84 1.19 46.35 91.84 0.32 46.45 90.84 0.75 2 0 7.19 -999 ? O2 SO4 G 99 >VAL^G 22 44.59 91.01 4.22 45.06 92.09 6.06 44.82 91.55 5.14 3 0 8.16 -999 ? O3 SO4 G 99 >GLY^G 23 41.95 92.54 1.91 42.26 91.79 1.86 42.10 92.16 1.88 1 0 11.12 -999 ? O3 SO4 G 99 >ASP^G 24 42.84 88.36 -0.36 43.93 89.32 -1.88 43.38 88.84 -1.12 2 0 10.92 -999 ? O2 SO4 G 99 >VAL^G 25 40.41 87.68 3.31 41.92 86.29 4.09 41.16 86.98 3.70 3 0 10.87 -999 ? O3 SO4 H 98 >ALA^G 26 38.72 90.44 5.34 39.45 90.64 6.64 39.09 90.54 5.99 2 0 8.79 -999 ? O3 SO4 H 98 >LYS^G 27 36.48 93.47 5.03 32.44 94.54 1.38 34.46 94.01 3.21 2 0 -3.13 -999 ? O1 SO4 H 98s >LEU^G 28 39.19 96.90 6.38 40.85 95.51 6.72 40.02 96.20 6.55 3 0 10.32 -999 ? O4 SO4 H 98 >GLN^G 29 34.06 99.68 7.70 33.68 101.44 6.51 33.87 100.56 7.11 2 0 9.19 -999 ? O4 SO4 H 98 >CYH^G 30 38.14 102.73 10.18 40.47 103.38 11.35 39.30 103.05 10.76 2 0 15.21 -999 ? O1 SO4 H 99 >LYS^G 31 37.28 106.41 10.40 34.98 110.56 13.60 36.13 108.49 12.00 2 0 6.16 -999 ? O1 SO4 H 99 >ASN^G 32 42.11 106.57 10.85 44.11 107.07 10.21 43.11 106.82 10.53 2 0 16.06 -999 ? O4 SO4 G 99 >LYS^G 33 41.27 105.73 6.14 36.04 107.33 4.66 38.66 106.53 5.40 2 0 14.30 -999 ? O1 SO4 H 99 >ASN^G 34 46.08 106.61 6.88 46.27 108.46 5.83 46.18 107.54 6.35 2 0 14.90 -999 ? O4 SO4 G 99 >ILE^G 35 44.30 102.67 9.93 44.33 102.71 11.20 44.31 102.69 10.56 3 0 13.26 -999 ? O4 SO4 G 99 >THR^G 36 42.81 100.47 6.19 40.74 101.13 6.38 41.78 100.80 6.28 2 0 13.23 -999 ? O4 SO4 H 98 >ASN^G 37 45.13 103.19 2.84 43.59 104.35 1.83 44.36 103.77 2.34 2 0 13.28 -999 ? O4 SO4 G 99 >ARG^G 38 51.32 100.16 5.62 53.99 98.65 6.22 52.66 99.40 5.92 2 0 -4.05 -999 ? O4 SO4 G 99s >LEU^G 39 45.41 96.98 7.30 45.63 95.57 8.98 45.52 96.27 8.14 3 0 8.78 -999 ? O4 SO4 G 99 >LYS^G 40 44.30 96.02 3.20 39.24 98.43 1.15 41.77 97.22 2.17 2 0 10.70 -999 ? O1 SO4 H 98 >SER^G 41 47.48 95.91 1.06 47.46 97.99 -0.19 47.47 96.95 0.44 2 0 7.22 -999 ? O2 SO4 G 99 >MET?G 42 49.66 94.04 3.50 50.52 95.35 7.29 50.09 94.69 5.40 2 0 -4.29 -999 ? O4 SO4 G 99s >LYS^G 43 50.82 90.60 2.40 54.73 88.12 1.54 52.77 89.36 1.97 2 0 -5.98 -999 ? O3 SO4 G 99s >LEU^G 44 47.91 87.41 4.59 46.75 87.43 6.39 47.33 87.42 5.49 3 0 7.95 -999 ? O3 SO4 G 99 >LEU^G 45 49.23 83.57 3.76 49.42 81.69 4.86 49.33 82.63 4.31 3 0 11.00 -999 ? O3 SO4 G 99 >GLU^G 46 53.60 84.08 -0.06 55.71 84.43 -0.08 54.66 84.26 -0.07 2 0 10.08 -999 ? O1 SO4 G 99 >ASP^G 47 50.04 77.64 -0.51 50.11 77.38 -2.62 50.07 77.51 -1.57 2 0 17.35 -999 ? O3 SO4 G 99 >THR^G 48 54.98 77.76 0.64 55.01 76.53 2.49 54.99 77.15 1.57 2 0 16.49 -999 ? O1 SO4 G 98 >LYS^G 53 46.70 73.37 -0.68 46.43 73.99 -6.82 46.57 73.68 -3.75 2 0 22.63 -999 ? O2 SO4 G 98 >ARG^G 54 40.32 72.88 2.26 40.32 69.82 2.51 40.32 71.35 2.39 2 0 16.61 -999 ? O2 SO4 G 98 >TYR^G 55 47.49 76.97 3.17 49.77 75.68 2.29 48.63 76.32 2.73 3 0 13.41 -999 ? O2 SO4 G 98 >ILE^G 56 43.60 77.42 8.53 43.18 77.04 9.62 43.39 77.23 9.08 3 0 6.55 -999 ? O2 SO4 G 98 >VAL^G 57 44.49 82.01 8.60 44.93 83.71 7.30 44.71 82.86 7.95 3 0 7.40 -999 ? O2 SO4 G 98 >SER^G 58 43.93 83.07 12.15 44.33 83.01 14.52 44.13 83.04 13.34 2 0 -2.72 -999 ? O4 SO4 G 98s >ILE^G 59 41.10 86.80 13.65 41.04 87.66 13.77 41.07 87.23 13.71 3 0 7.58 -999 ? O4 SO4 G 98 >MET?G 60 45.10 86.47 15.64 44.00 86.59 18.69 44.55 86.53 17.16 2 0 -5.54 -999 ? O4 SO4 G 98s >LYS^G 61 47.65 86.76 12.80 51.44 84.81 8.23 49.54 85.79 10.52 2 0 9.24 -999 ? O3 SO4 G 99 >ILE^G 62 44.67 89.96 10.60 43.74 90.15 9.53 44.20 90.06 10.06 3 0 10.78 -999 ? O3 SO4 G 99 >ILE^G 63 44.96 90.71 16.06 44.04 90.69 17.16 44.50 90.70 16.61 3 0 9.17 -999 ? O4 SO4 G 98 >GLU^G 64 51.70 89.80 15.98 52.82 87.99 15.93 52.26 88.90 15.96 2 0 10.05 -999 ? O4 SO4 G 98 >MET?G 65 50.22 92.58 12.17 49.79 90.92 8.40 50.00 91.75 10.28 2 0 5.52 -999 ? O3 SO4 G 99 >ALA^G 66 48.09 95.63 12.75 46.60 95.68 12.90 47.35 95.65 12.82 2 0 10.92 -999 ? O3 SO4 G 99 >ASP^G 67 49.55 94.91 17.35 47.67 94.84 18.34 48.61 94.87 17.85 2 0 13.62 -999 ? O4 SO4 G 98 >GLN^G 68 54.72 93.80 14.53 54.66 91.66 14.27 54.69 92.73 14.40 2 0 10.24 -999 ? O3 SO4 G 99 >THR^G 69 52.31 98.46 12.10 51.72 97.69 10.16 52.01 98.08 11.13 2 0 6.79 -999 ? O4 SO4 G 99 >PHE^G 70 48.37 100.47 12.23 47.74 99.47 9.68 48.05 99.97 10.95 3 0 9.82 -999 ? O4 SO4 G 99 >GLN^G 71 51.12 104.80 18.84 51.05 103.28 20.39 51.09 104.04 19.61 2 0 18.37 -999 ? O4 SO4 G 99 >ASN^G 72 46.83 104.89 19.50 46.65 105.05 21.61 46.74 104.97 20.55 2 0 19.26 -999 ? O1 SO4 H 99 >VAL^G 73 44.82 101.26 16.82 44.87 100.83 14.72 44.84 101.04 15.77 3 0 15.54 -999 ? O4 SO4 G 99 >ASP^G 74 41.71 99.67 20.06 43.21 100.19 21.57 42.46 99.93 20.82 2 0 19.36 -999 ? O4 SO4 G 98 >ILE^G 75 41.48 95.14 16.31 42.21 94.66 15.55 41.85 94.90 15.93 3 0 13.77 -999 ? O4 SO4 G 98 >GLN^G 76 35.86 97.04 18.06 35.03 96.18 19.84 35.44 96.61 18.95 2 0 16.35 -999 ? O4 SO4 H 98 >ASN^G 77 37.36 90.47 15.89 37.37 89.01 14.38 37.37 89.74 15.13 2 0 11.01 -999 ? O4 SO4 G 98 >ILE^G 78 32.83 92.71 12.80 32.38 93.27 13.41 32.61 92.99 13.10 3 0 8.91 -999 ? O4 SO4 H 98 >GLY^G 79 33.67 88.37 11.76 34.05 88.35 12.43 33.86 88.36 12.09 1 0 8.30 -999 ? O3 SO4 H 98 >GLU^G 80 33.94 83.84 9.99 32.67 82.64 11.14 33.31 83.24 10.57 2 0 10.77 -999 ? O3 SO4 H 98 >THR^G 81 38.35 83.93 13.87 37.35 83.09 15.63 37.85 83.51 14.75 2 0 7.63 -999 ? O2 SO4 G 98 >GLU^G 82 40.13 79.78 13.20 42.22 80.02 13.48 41.18 79.90 13.34 2 0 -2.54 -999 ? O2 SO4 G 98s >CYH^G 83 39.79 81.56 7.53 39.39 82.94 5.27 39.59 82.25 6.40 2 0 11.13 -999 ? O2 SO4 G 98 >VAL^G 84 40.21 78.83 4.90 39.20 76.89 5.00 39.70 77.86 4.95 3 0 11.18 -999 ? O2 SO4 G 98 >VAL^G 85 42.22 80.01 1.93 43.38 81.84 1.93 42.80 80.92 1.93 3 0 13.02 -999 ? O2 SO4 G 98 >GLU^G 86 41.03 75.07 -1.53 39.44 74.66 -2.87 40.23 74.86 -2.20 2 0 19.19 -999 ? O2 SO4 G 98 >PHE^G 87 46.31 78.67 -2.59 47.15 80.79 -0.98 46.73 79.73 -1.78 3 0 15.86 -999 ? O3 SO4 G 99 >LYS^G 88 42.47 75.81 -6.49 38.28 72.02 -6.79 40.37 73.92 -6.64 2 0 22.95 -999 ? O3 SO4 H 98 >THR^G 89 44.46 74.64 -9.50 44.91 72.79 -10.60 44.69 73.72 -10.05 2 0 25.95 -999 ? O2 SO4 G 99 >PRO^G 90 40.47 76.18 -10.53 42.53 76.21 -11.48 41.50 76.20 -11.00 3 0 23.41 -999 ? O1 SO4 H 98 >LYS^G 91 45.20 78.63 -13.66 45.88 80.09 -19.61 45.54 79.36 -16.63 2 0 26.69 -999 ? O2 SO4 G 99 >MET?H 1 36.49 109.99 26.18 35.95 113.49 27.95 36.22 111.74 27.07 2 0 13.01 -999 ? O3 SO4 H 99 >SER^H 2 34.01 108.91 23.49 34.78 106.76 22.74 34.40 107.83 23.11 2 0 10.49 -999 ? O1 SO4 H 99 >ASP^H 3 29.26 107.97 22.81 28.96 109.87 23.61 29.11 108.92 23.21 2 0 7.14 -999 ? O3 SO4 H 99 >THR^H 4 29.96 103.65 22.94 31.17 102.16 23.81 30.56 102.91 23.38 2 0 13.29 -999 ? O3 SO4 H 99 >LEU^H 5 27.04 103.19 19.28 25.34 103.18 17.96 26.19 103.19 18.62 3 0 10.55 -999 ? O3 SO4 H 99 >TYR^H 6 26.28 98.73 23.40 28.06 99.36 25.43 27.17 99.04 24.41 3 0 16.04 -999 ? O3 SO4 H 99 >ILE^H 7 24.64 97.76 16.51 24.75 98.63 15.33 24.69 98.19 15.92 3 0 13.78 -999 ? O4 SO4 H 98 >LYS^H 8 22.14 94.19 17.82 19.10 90.08 19.88 20.62 92.14 18.85 2 0 10.26 -999 ? O1 SO4 E 100 >MET?H 9 21.22 93.51 14.23 22.60 94.38 10.36 21.91 93.95 12.30 2 0 9.63 -999 ? O2 SO4 H 98 >ASP^H 10 16.83 91.76 13.01 15.78 92.97 14.44 16.30 92.37 13.72 2 0 13.06 -999 ? O1 SO4 E 100 >GLN^H 11 19.03 85.52 11.18 18.54 83.68 12.27 18.79 84.60 11.73 2 0 14.71 -999 ? O1 SO4 A 101 >ALA^H 12 15.56 88.87 9.10 15.08 87.46 8.75 15.32 88.17 8.92 2 0 12.72 -999 ? O4 SO4 A 101 >VAL^H 13 12.96 91.60 8.62 13.52 93.57 9.42 13.24 92.58 9.02 3 0 14.39 -999 ? O3 SO4 D 98 >GLU^H 14 7.82 91.46 8.30 5.70 91.59 8.18 6.76 91.53 8.24 2 0 14.03 -999 ? O4 SO4 A 101 >ILE^H 15 9.80 96.69 5.79 10.87 97.48 5.62 10.34 97.08 5.71 3 0 14.43 -999 ? O3 SO4 D 98 >THR^H 16 6.10 97.30 3.62 4.29 96.26 4.29 5.19 96.78 3.95 2 0 17.57 -999 ? O4 SO4 A 101 >LYS^H 17 7.67 100.83 3.53 6.48 104.53 2.83 7.07 102.68 3.18 2 0 18.72 -999 ? O4 SO4 D 98 >LYS^H 18 9.91 100.94 0.35 9.01 102.74 -5.59 9.46 101.84 -2.62 2 0 14.68 -999 ? O4 SO4 D 98 >GLN^H 19 12.81 104.97 3.55 11.71 106.64 4.30 12.26 105.80 3.93 2 0 16.58 -999 ? O4 SO4 D 98 >VAL^H 20 14.33 100.70 5.29 14.76 98.58 5.18 14.55 99.64 5.23 3 0 11.74 -999 ? O3 SO4 D 98 >THR^H 21 16.01 102.60 8.14 14.47 103.63 9.25 15.24 103.11 8.69 2 0 16.43 -999 ? O3 SO4 D 98 >VAL^H 22 18.63 101.32 10.60 20.62 101.97 11.14 19.63 101.65 10.87 3 0 14.73 -999 ? O1 SO4 D 98 >GLY^H 23 15.89 101.21 13.25 15.96 100.82 12.56 15.93 101.01 12.90 1 0 17.83 -999 ? O3 SO4 D 98 >ASP^H 24 13.48 98.95 9.63 12.29 100.70 9.46 12.88 99.83 9.54 2 0 16.40 -999 ? O3 SO4 D 98 >VAL^H 25 17.00 96.46 11.03 18.36 96.43 9.29 17.68 96.44 10.16 3 0 13.15 -999 ? O3 SO4 D 98 >ALA^H 26 18.61 96.86 14.49 20.07 97.26 14.22 19.34 97.06 14.35 2 0 14.81 -999 ? O4 SO4 H 98 >LYS^H 27 18.44 97.54 18.23 13.92 94.68 19.08 16.18 96.11 18.66 2 0 9.49 -999 ? O1 SO4 E 100 >LEU^H 28 20.59 101.61 18.64 21.02 101.77 16.54 20.81 101.69 17.59 3 0 13.93 -999 ? O3 SO4 H 99 >GLN^H 29 21.01 99.78 24.25 19.63 100.80 25.52 20.32 100.29 24.88 2 0 15.04 -999 ? O1 SO4 E 100 >CYH^H 30 24.08 104.57 23.70 25.86 106.36 22.68 24.97 105.46 23.19 2 0 9.12 -999 ? O3 SO4 H 99 >LYS^H 31 24.35 106.62 26.88 25.93 107.46 32.60 25.14 107.04 29.74 2 0 15.42 -999 ? O2 SO4 E 98 >ASN^H 32 25.32 109.91 23.42 25.09 111.94 22.72 25.20 110.92 23.07 2 0 6.29 -999 ? O3 SO4 H 99 >LYS^H 33 20.52 109.10 23.17 18.30 105.78 25.47 19.41 107.44 24.32 2 0 14.88 -999 ? O3 SO4 H 99 >ASN^H 34 21.92 113.11 20.87 22.20 114.19 19.08 22.06 113.65 19.97 2 0 6.27 -999 ? O3 SO4 H 99 >ILE^H 35 24.75 108.66 19.35 26.06 108.43 19.24 25.40 108.54 19.29 3 0 5.96 -999 ? O3 SO4 H 99 >THR^H 36 20.79 106.52 18.84 20.66 105.65 20.85 20.73 106.08 19.85 2 0 11.39 -999 ? O3 SO4 H 99 >ASN^H 37 17.63 110.24 18.63 16.21 109.71 20.16 16.92 109.98 19.39 2 0 12.87 -999 ? O3 SO4 H 99 >ARG^H 38 22.59 113.39 14.97 25.55 113.73 15.81 24.07 113.56 15.39 2 0 -2.65 -999 ? O2 SO4 H 99s >LEU^H 39 22.33 105.81 14.21 23.59 104.37 13.28 22.96 105.09 13.75 3 0 10.49 -999 ? O2 SO4 H 99 >LYS^H 40 17.86 105.24 14.41 16.01 103.82 18.96 16.93 104.53 16.68 2 0 15.64 -999 ? O3 SO4 H 99 >SER^H 41 16.42 107.46 11.71 14.88 109.26 11.32 15.65 108.36 11.52 2 0 14.60 -999 ? O2 SO4 H 99 >MET?H 42 18.88 106.86 8.83 22.80 108.14 9.74 20.84 107.50 9.28 2 0 9.67 -999 ? O2 SO4 H 99 >LYS^H 43 18.04 105.14 5.49 19.79 109.75 5.64 18.91 107.44 5.57 2 0 13.39 -999 ? O2 SO4 H 99 >LEU^H 44 19.94 100.80 4.97 20.57 100.03 6.84 20.26 100.41 5.90 3 0 9.77 -999 ? O1 SO4 D 98 >LEU^H 45 19.26 99.86 0.38 19.12 98.14 1.73 19.19 99.00 1.05 3 0 6.05 -999 ? O4 SO4 D 98 >GLU^H 46 13.93 103.52 -1.85 13.85 105.61 -2.07 13.89 104.56 -1.96 2 0 12.47 -999 ? O4 SO4 D 98 >ASP^H 47 11.78 99.55 -3.44 10.74 97.90 -4.29 11.26 98.72 -3.86 2 0 11.45 -999 ? O4 SO4 D 98 >THR^H 48 14.20 98.95 -6.98 12.56 99.87 -8.13 13.38 99.41 -7.55 2 0 11.11 -999 ? O4 SO4 D 98 >ARG^H 54 14.60 87.08 0.74 15.74 84.29 0.10 15.17 85.69 0.42 2 0 9.14 -999 ? O1 SO4 A 101 >TYR^H 55 17.48 94.80 -1.15 17.09 96.09 -3.60 17.28 95.45 -2.38 3 0 5.00 -999 ? O4 SO4 D 98 >ILE^H 56 21.57 90.46 2.09 22.26 89.99 2.35 21.91 90.23 2.22 3 0 6.07 -999 ? O3 SO4 D 98 >VAL^H 57 22.39 94.41 4.80 21.26 96.19 5.54 21.82 95.30 5.17 3 0 7.24 -999 ? O3 SO4 D 98 >SER^H 58 25.88 93.93 6.31 28.31 94.17 6.33 27.09 94.05 6.32 2 0 -3.00 -999 ? O4 SO4 H 98s >ILE^H 59 27.05 94.57 11.08 27.08 94.99 11.79 27.06 94.78 11.43 3 0 7.91 -999 ? O4 SO4 H 98 >MET?H 60 29.80 96.97 8.10 32.61 95.54 9.28 31.21 96.25 8.69 2 0 5.83 -999 ? O4 SO4 H 98 >LYS^H 61 27.43 99.20 6.21 25.34 101.81 1.64 26.39 100.51 3.93 2 0 6.85 -999 ? O1 SO4 D 98 >ILE^H 62 24.98 99.58 10.35 23.59 99.50 10.96 24.29 99.54 10.66 3 0 10.82 -999 ? O4 SO4 H 98 >ILE^H 63 30.45 99.70 11.15 31.34 98.92 11.94 30.89 99.31 11.54 3 0 9.42 -999 ? O4 SO4 H 98 >GLU^H 64 30.89 103.51 5.51 31.19 102.70 3.58 31.04 103.10 4.55 2 0 9.67 -999 ? O4 SO4 H 98 >MET?H 65 27.28 105.06 8.27 23.60 103.62 6.69 25.44 104.34 7.48 2 0 11.49 -999 ? O1 SO4 D 98 >ALA^H 66 27.97 105.73 11.93 27.99 104.70 13.00 27.98 105.22 12.47 2 0 9.66 -999 ? O2 SO4 H 99 >ASP^H 67 32.73 105.39 10.65 33.56 104.22 12.19 33.14 104.80 11.42 2 0 10.67 -999 ? O1 SO4 H 99 >GLN^H 68 31.12 107.75 6.27 30.20 106.92 4.54 30.66 107.34 5.40 2 0 13.02 -999 ? O2 SO4 H 99 >THR^H 69 28.11 110.49 10.71 26.07 110.00 10.35 27.09 110.25 10.53 2 0 -6.67 -999 ? O2 SO4 H 99s >PHE^H 70 27.49 109.51 15.09 24.79 108.90 14.69 26.14 109.21 14.89 3 0 -5.29 -999 ? O2 SO4 H 99s >GLN^H 71 34.19 114.32 15.04 35.09 115.83 16.23 34.64 115.08 15.64 2 0 -5.36 -999 ? O1 SO4 H 99s >ASN^H 72 33.78 111.27 19.69 35.65 110.92 20.68 34.72 111.09 20.19 2 0 7.52 -999 ? O1 SO4 H 99 >VAL^H 73 31.61 106.92 18.69 29.49 106.93 18.10 30.55 106.92 18.39 3 0 7.01 -999 ? O1 SO4 H 99 >ASP^H 74 34.15 102.84 19.32 34.56 103.62 21.15 34.35 103.23 20.24 2 0 11.92 -999 ? O1 SO4 H 99 >ILE^H 75 30.28 100.27 16.52 29.81 100.77 15.81 30.04 100.52 16.16 3 0 13.04 -999 ? O1 SO4 H 99 >GLN^H 76 30.94 95.67 21.72 30.94 95.45 23.85 30.94 95.56 22.79 2 0 17.55 -999 ? O1 SO4 F 98 >ASN^H 77 28.92 94.12 16.34 27.24 93.34 15.25 28.08 93.73 15.79 2 0 11.24 -999 ? O4 SO4 H 98 >ILE^H 78 25.21 93.13 20.79 25.81 92.89 22.13 25.51 93.01 21.46 3 0 15.94 -999 ? O1 SO4 E 100 >GLY^H 79 24.06 90.82 17.21 24.81 90.95 16.93 24.43 90.89 17.07 1 0 14.42 -999 ? O4 SO4 H 98 >GLU^H 80 21.92 88.15 13.82 22.51 86.14 14.11 22.21 87.14 13.96 2 0 13.38 -999 ? O2 SO4 H 98 >THR^H 81 26.52 90.48 11.00 28.21 89.16 11.21 27.37 89.82 11.10 2 0 7.64 -999 ? O3 SO4 H 98 >GLU^H 82 25.93 88.82 6.96 26.87 90.00 5.40 26.40 89.41 6.18 2 0 -3.05 -999 ? O2 SO4 H 98s >CYH^H 83 20.28 90.85 7.99 18.06 92.37 8.76 19.17 91.61 8.38 2 0 11.77 -999 ? O3 SO4 D 98 >VAL^H 84 18.00 89.75 5.23 17.81 87.82 4.18 17.91 88.78 4.71 3 0 9.88 -999 ? O3 SO4 D 98 >VAL^H 85 15.57 92.48 4.32 15.78 94.58 4.80 15.67 93.53 4.56 3 0 9.37 -999 ? O3 SO4 D 98 >GLU^H 86 11.35 89.92 3.99 10.49 88.03 4.39 10.92 88.97 4.19 2 0 9.39 -999 ? O4 SO4 A 101 >PHE^H 87 11.32 96.04 0.24 13.17 97.91 1.11 12.25 96.97 0.67 3 0 10.65 -999 ? O3 SO4 D 98 >LYS^H 88 6.39 92.58 0.72 6.32 89.27 4.94 6.35 90.92 2.83 2 0 10.60 -999 ? O4 SO4 A 101 >THR^H 89 3.93 92.81 -2.25 1.75 92.49 -1.97 2.84 92.65 -2.11 2 0 15.18 -999 ? O4 SO4 A 101 >PRO^H 90 7.91 93.72 -4.21 5.99 94.77 -3.63 6.95 94.24 -3.92 3 0 15.25 -999 ? O4 SO4 D 98