REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-OCT-05 2D4R COMPND HYPOTHETICAL PROTEIN TTHA0849; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: B834; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR M.NAKABAYASHI,N.SHIBATA,S.KURAMITSU,Y.HIGUCHI,RIKEN STRUCTURAL AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 56 8 HET MSE A 127 8 HET MSE B 56 8 HET MSE B 127 8 HET MSE C 56 8 HET MSE C 127 8 HET MSE D 56 8 HET MSE D 127 8 HET SO4 C 377 5 SITE 1 AC1 2 ARG B 8 LYS C 32 >PRO.A 2 25.14 97.08 -6.72 26.85 95.65 -7.01 25.99 96.36 -6.86 3 0 42.03 -999 ? O1 SO4 C 377 >GLU^A 3 28.50 91.07 -2.73 30.45 90.58 -2.06 29.48 90.82 -2.39 2 0 42.77 -999 ? O1 SO4 C 377 >VAL^A 4 25.78 92.56 0.01 23.90 93.40 0.76 24.84 92.98 0.39 3 0 36.74 -999 ? O1 SO4 C 377 >ARG^A 5 29.49 90.21 4.39 30.63 88.07 6.23 30.06 89.14 5.31 2 0 39.71 -999 ? O1 SO4 C 377 >ALA^A 6 25.08 88.91 5.89 23.56 88.83 5.96 24.32 88.87 5.93 2 0 33.14 -999 ? O1 SO4 C 377 >GLU^A 7 28.94 85.96 9.32 30.96 86.62 9.39 29.95 86.29 9.35 2 0 39.30 -999 ? O1 SO4 C 377 >ARG^A 8 20.86 85.46 11.69 19.54 87.02 13.97 20.20 86.24 12.83 2 0 27.23 -999 ? O1 SO4 C 377 >TYR^A 9 26.33 81.47 16.24 26.47 79.16 17.81 26.40 80.31 17.03 3 0 35.07 -999 ? O1 SO4 C 377 >ILE^A 10 21.94 79.21 13.33 20.73 79.22 12.52 21.34 79.22 12.93 3 0 31.14 -999 ? O1 SO4 C 377 >PRO.A 11 21.12 78.72 18.46 22.62 77.79 17.10 21.87 78.25 17.78 3 0 31.52 -999 ? O1 SO4 C 377 >ALA.A 12 22.41 73.96 15.61 21.08 74.10 14.90 21.74 74.03 15.26 2 0 32.89 -999 ? O1 SO4 C 377 >PRO~A 13 23.27 69.88 14.32 24.19 71.90 14.07 23.73 70.89 14.20 3 0 36.89 -999 ? O1 SO4 C 377 >PRO~A 14 27.82 72.88 10.98 25.60 72.61 10.80 26.71 72.75 10.89 3 0 39.01 -999 ? O1 SO4 C 377 >GLU~A 15 23.45 67.41 7.86 24.59 65.75 7.19 24.02 66.58 7.52 2 0 41.88 -999 ? O1 SO4 C 377 >ARG~A 16 18.83 70.46 13.67 20.29 68.85 15.85 19.56 69.65 14.76 2 0 35.13 -999 ? O1 SO4 C 377 >VAL~A 17 20.81 74.39 9.44 21.76 76.09 10.45 21.28 75.24 9.95 3 0 33.42 -999 ? O1 SO4 C 377 >TYR~A 18 22.92 72.28 3.98 22.98 71.48 1.30 22.95 71.88 2.64 3 0 38.83 -999 ? O1 SO4 C 377 >ARG~A 19 18.37 68.36 4.04 16.61 66.46 2.37 17.49 67.41 3.20 2 0 37.55 -999 ? O1 SO4 C 377 >LEU~A 20 16.25 74.03 8.35 15.32 73.01 9.98 15.79 73.52 9.16 3 0 30.09 -999 ? O1 SO4 C 377 >ALA~A 21 17.42 76.30 4.55 18.78 76.93 4.55 18.10 76.61 4.55 2 0 32.45 -999 ? O1 SO4 C 377 >LYS~A 22 17.08 73.91 1.60 18.65 68.43 -1.03 17.87 71.17 0.29 2 0 39.25 -999 ? O1 SO4 C 377 >ASP~A 23 12.85 72.58 3.52 10.73 72.64 3.64 11.79 72.61 3.58 2 0 29.41 -999 ? O1 SO4 C 377 >LEU~A 24 12.77 77.29 -0.40 14.64 77.78 -1.33 13.70 77.54 -0.86 3 0 31.31 -999 ? O1 SO4 C 377 >GLU~A 25 8.19 75.57 -0.95 6.68 74.66 -2.06 7.43 75.11 -1.51 2 0 29.50 -999 ? O1 SO4 C 377 >GLY~A 26 9.17 75.40 4.99 9.54 76.02 4.59 9.36 75.71 4.79 1 0 26.10 -999 ? O1 SO4 C 377 >LEU~A 27 12.77 78.61 4.68 14.41 79.90 5.26 13.59 79.25 4.97 3 0 27.23 -999 ? O1 SO4 C 377 >LYS~A 28 9.08 80.84 3.77 4.03 82.54 2.54 6.55 81.69 3.15 2 0 21.09 -999 ? O1 SO4 C 377 >PRO~A 29 5.97 79.32 6.44 7.14 81.22 6.23 6.55 80.27 6.33 3 0 21.04 -999 ? O1 SO4 C 377 >TYR~A 30 9.99 80.97 10.25 8.68 78.99 11.73 9.34 79.98 10.99 3 0 21.00 -999 ? O1 SO4 C 377 >LEU~A 31 11.21 84.85 4.58 12.87 83.46 4.34 12.04 84.16 4.46 3 0 24.59 -999 ? O1 SO4 C 377 >LYS.A 32 8.75 88.46 6.80 6.07 85.75 9.50 7.41 87.10 8.15 2 0 16.67 -999 ? O1 SO4 C 377 >GLU.A 33 11.83 91.47 4.90 13.29 92.97 4.64 12.56 92.22 4.77 2 0 24.71 -999 ? O1 SO4 C 377 >VAL^A 34 8.80 87.58 1.42 9.93 85.87 0.73 9.36 86.72 1.08 3 0 24.27 -999 ? O1 SO4 C 377 >GLU^A 35 3.13 88.35 -0.94 2.58 89.11 -2.84 2.85 88.73 -1.89 2 0 23.46 -999 ? O1 SO4 C 377 >SER^A 36 5.35 84.32 -1.84 4.95 85.14 -4.11 5.15 84.73 -2.97 2 0 26.20 -999 ? O1 SO4 C 377 >LEU^A 37 9.05 81.62 -1.30 10.98 80.65 -1.51 10.02 81.13 -1.40 3 0 27.92 -999 ? O1 SO4 C 377 >GLU^A 38 5.64 80.22 -6.07 3.68 80.58 -6.85 4.66 80.40 -6.46 2 0 29.34 -999 ? O1 SO4 C 377 >VAL^A 39 9.36 75.83 -5.64 10.63 74.34 -4.66 9.99 75.09 -5.15 3 0 33.09 -999 ? O1 SO4 C 377 >VAL^A 40 8.51 75.38 -9.32 8.92 77.29 -10.27 8.72 76.34 -9.79 3 0 35.45 -999 ? O1 SO4 C 377 >ALA^A 41 11.00 72.62 -10.23 11.67 72.96 -11.58 11.34 72.79 -10.90 2 0 39.64 -999 ? O1 SO4 C 377 >ARG^A 42 13.09 69.62 -4.69 11.14 71.23 -2.92 12.12 70.42 -3.81 2 0 34.22 -999 ? O1 SO4 C 377 >GLU^A 43 14.66 69.16 -12.15 14.83 70.89 -13.37 14.75 70.02 -12.76 2 0 43.46 -999 ? O1 SO4 C 377 >GLY.A 44 18.94 66.35 -8.82 18.42 66.93 -8.50 18.68 66.64 -8.66 1 0 44.91 -999 ? O1 SO4 C 377 >ALA.A 45 20.69 68.84 -6.55 22.20 68.75 -6.35 21.45 68.79 -6.45 2 0 44.24 -999 ? O1 SO4 C 377 >ARG^A 46 20.61 71.98 -11.57 23.40 70.69 -11.75 22.01 71.34 -11.66 2 0 47.38 -999 ? O1 SO4 C 377 >THR^A 47 15.61 73.56 -7.67 15.21 73.59 -5.54 15.41 73.57 -6.61 2 0 36.98 -999 ? O1 SO4 C 377 >ARG^A 48 12.96 77.70 -13.00 14.22 75.34 -14.48 13.59 76.52 -13.74 2 0 42.16 -999 ? O1 SO4 C 377 >SER^A 49 11.75 78.81 -7.30 13.43 79.64 -5.78 12.59 79.22 -6.54 2 0 33.65 -999 ? O1 SO4 C 377 >ARG^A 50 6.13 82.79 -9.56 6.58 81.74 -12.42 6.35 82.27 -10.99 2 0 34.97 -999 ? O1 SO4 C 377 >TRP^A 51 12.68 82.82 -5.01 14.12 83.25 -1.37 13.40 83.04 -3.19 3 0 30.79 -999 ? O1 SO4 C 377 >VAL^A 52 7.89 87.70 -4.55 5.92 88.20 -5.36 6.90 87.95 -4.96 3 0 27.43 -999 ? O1 SO4 C 377 >ALA^A 53 9.39 90.07 -2.01 10.93 90.13 -1.93 10.16 90.10 -1.97 2 0 27.21 -999 ? O1 SO4 C 377 >VAL^A 54 8.26 93.43 -0.71 6.58 92.97 0.57 7.42 93.20 -0.07 3 0 23.67 -999 ? O1 SO4 C 377 >ALA^A 55 10.51 96.42 -0.24 11.88 96.39 -0.92 11.19 96.40 -0.58 2 0 27.69 -999 ? O1 SO4 C 377 >MET?A 56 8.97 99.84 0.41 11.59 102.86 0.25 10.28 101.35 0.33 2 0 28.75 -999 ? O1 SO4 C 377 >GLY.A 57 5.40 98.86 -0.37 5.94 98.56 -0.86 5.67 98.71 -0.61 1 0 24.01 -999 ? O1 SO4 C 377 >LYS^A 58 5.89 97.71 -3.96 4.28 95.89 -8.20 5.08 96.80 -6.08 2 0 29.45 -999 ? O1 SO4 C 377 >LYS^A 59 6.78 94.15 -4.84 1.68 93.41 -5.88 4.23 93.78 -5.36 2 0 26.02 -999 ? O1 SO4 C 377 >VAL^A 60 9.85 92.73 -6.56 11.81 93.65 -6.38 10.83 93.19 -6.47 3 0 30.80 -999 ? O1 SO4 C 377 >ARG^A 61 5.89 90.24 -9.66 3.94 92.61 -9.48 4.92 91.42 -9.57 2 0 30.12 -999 ? O1 SO4 C 377 >TRP^A 62 14.82 85.88 -7.84 13.62 87.88 -4.67 14.22 86.88 -6.26 3 0 32.87 -999 ? O1 SO4 C 377 >LEU^A 63 12.33 82.74 -11.96 10.34 82.18 -12.68 11.34 82.46 -12.32 3 0 36.83 -999 ? O1 SO4 C 377 >GLU^A 64 17.11 82.13 -6.82 17.11 82.68 -4.78 17.11 82.41 -5.80 2 0 34.51 -999 ? O1 SO4 C 377 >GLU^A 65 17.41 78.73 -12.23 18.09 78.03 -14.15 17.75 78.38 -13.19 2 0 43.13 -999 ? O1 SO4 C 377 >GLU^A 66 17.64 76.84 -5.11 16.23 78.41 -5.17 16.93 77.63 -5.14 2 0 35.42 -999 ? O1 SO4 C 377 >GLU^A 67 24.08 73.33 -8.29 25.94 73.63 -9.28 25.01 73.48 -8.78 2 0 46.40 -999 ? O1 SO4 C 377 >TRP^A 68 19.04 73.01 -3.78 19.26 75.43 -0.68 19.15 74.22 -2.23 3 0 37.27 -999 ? O1 SO4 C 377 >ASP^A 69 27.10 71.84 -2.67 28.81 70.65 -2.62 27.95 71.25 -2.64 2 0 46.22 -999 ? O1 SO4 C 377 >ASP.A 70 23.94 67.17 -0.32 22.01 67.62 -1.08 22.97 67.39 -0.70 2 0 41.99 -999 ? O1 SO4 C 377 >GLU.A 71 29.26 65.35 -1.04 30.89 64.32 -0.22 30.08 64.83 -0.63 2 0 49.88 -999 ? O1 SO4 C 377 >ASN.A 72 30.84 71.12 0.52 32.29 69.79 -0.33 31.57 70.45 0.10 2 0 48.39 -999 ? O1 SO4 C 377 >LEU.A 73 27.04 72.19 4.42 26.37 70.70 5.82 26.71 71.45 5.12 3 0 41.12 -999 ? O1 SO4 C 377 >ARG^A 74 30.57 75.70 -0.38 33.06 74.23 -1.41 31.81 74.97 -0.90 2 0 47.73 -999 ? O1 SO4 C 377 >ASN^A 75 23.03 76.62 -1.72 21.88 77.85 -3.00 22.45 77.24 -2.36 2 0 38.28 -999 ? O1 SO4 C 377 >ARG^A 76 28.18 78.12 -7.03 30.55 79.51 -5.69 29.36 78.81 -6.36 2 0 46.10 -999 ? O1 SO4 C 377 >PHE^A 77 21.13 82.19 -4.92 21.79 84.47 -3.44 21.46 83.33 -4.18 3 0 37.18 -999 ? O1 SO4 C 377 >PHE^A 78 22.30 83.13 -12.14 22.61 84.69 -14.46 22.45 83.91 -13.30 3 0 43.91 -999 ? O1 SO4 C 377 >SER^A 79 18.13 84.50 -11.28 16.25 85.99 -11.33 17.19 85.24 -11.31 2 0 38.15 -999 ? O1 SO4 C 377 >PRO^A 80 17.07 81.64 -14.14 17.66 83.81 -14.30 17.36 82.73 -14.22 3 0 41.60 -999 ? O1 SO4 C 377 >GLU^A 81 12.63 84.46 -15.49 11.65 83.15 -16.85 12.14 83.81 -16.17 2 0 40.71 -999 ? O1 SO4 C 377 >GLY^A 82 12.58 88.50 -13.16 13.09 88.90 -13.71 12.83 88.70 -13.43 1 0 37.31 -999 ? O1 SO4 C 377 >ASP.A 83 12.14 92.64 -10.80 10.03 92.55 -11.07 11.09 92.60 -10.93 2 0 34.19 -999 ? O1 SO4 C 377 >PHE.A 84 16.93 91.62 -8.79 16.19 92.32 -6.17 16.56 91.97 -7.48 3 0 35.13 -999 ? O1 SO4 C 377 >ASP.A 85 20.00 93.33 -14.63 18.79 94.92 -15.29 19.40 94.13 -14.96 2 0 42.74 -999 ? O1 SO4 C 377 >ARG^A 86 25.21 90.33 -11.59 28.24 89.89 -11.47 26.72 90.11 -11.53 2 0 46.30 -999 ? O1 SO4 C 377 >TYR^A 87 18.61 88.12 -6.95 17.69 87.86 -4.31 18.15 87.99 -5.63 3 0 35.00 -999 ? O1 SO4 C 377 >GLU^A 88 24.97 86.48 -8.94 26.06 86.20 -10.74 25.52 86.34 -9.84 2 0 44.40 -999 ? O1 SO4 C 377 >GLY^A 89 25.20 84.47 -4.66 24.85 83.80 -4.96 25.02 84.14 -4.81 1 0 40.20 -999 ? O1 SO4 C 377 >THR^A 90 25.87 81.71 -2.20 28.01 81.85 -2.42 26.94 81.78 -2.31 2 0 41.78 -999 ? O1 SO4 C 377 >TRP^A 91 21.75 81.14 -0.22 19.22 81.86 2.71 20.48 81.50 1.24 3 0 33.78 -999 ? O1 SO4 C 377 >VAL^A 92 27.41 78.61 3.04 29.20 79.70 2.33 28.30 79.15 2.68 3 0 40.43 -999 ? O1 SO4 C 377 >PHE^A 93 24.75 76.34 5.70 22.49 77.29 4.36 23.62 76.82 5.03 3 0 36.28 -999 ? O1 SO4 C 377 >LEU^A 94 31.17 78.07 8.35 31.95 79.02 6.57 31.56 78.54 7.46 3 0 41.98 -999 ? O1 SO4 C 377 >PRO^A 95 32.84 73.96 10.55 31.05 75.22 11.01 31.95 74.59 10.78 3 0 42.91 -999 ? O1 SO4 C 377 >GLU.A 96 31.08 79.78 15.42 30.79 81.73 14.68 30.93 80.76 15.05 2 0 39.09 -999 ? O1 SO4 C 377 >GLY.A 97 30.96 75.18 17.79 30.72 74.99 16.99 30.84 75.08 17.39 1 0 41.08 -999 ? O1 SO4 C 377 >GLU.A 98 28.26 71.27 20.05 27.87 71.54 22.10 28.06 71.41 21.08 2 0 40.02 -999 ? O1 SO4 C 377 >GLY.A 99 26.56 75.52 15.91 27.26 75.25 15.56 26.91 75.39 15.74 1 0 36.99 -999 ? O1 SO4 C 377 >THR^A 100 26.58 77.14 12.51 25.39 76.10 11.04 25.98 76.62 11.78 2 0 36.37 -999 ? O1 SO4 C 377 >ARG^A 101 30.40 83.08 11.61 28.63 84.90 13.32 29.52 83.99 12.47 2 0 36.53 -999 ? O1 SO4 C 377 >VAL^A 102 25.77 81.01 8.13 23.71 80.32 7.82 24.74 80.66 7.98 3 0 34.97 -999 ? O1 SO4 C 377 >VAL^A 103 27.15 83.30 5.44 29.27 83.70 5.42 28.21 83.50 5.43 3 0 38.30 -999 ? O1 SO4 C 377 >LEU^A 104 23.48 85.05 3.14 21.83 84.95 1.76 22.66 85.00 2.45 3 0 34.25 -999 ? O1 SO4 C 377 >THR^A 105 26.48 86.64 -0.17 28.62 86.46 -0.40 27.55 86.55 -0.29 2 0 40.59 -999 ? O1 SO4 C 377 >LEU^A 106 23.00 88.84 -2.15 21.13 88.98 -3.22 22.07 88.91 -2.69 3 0 36.06 -999 ? O1 SO4 C 377 >THR^A 107 25.39 90.17 -5.97 27.17 90.07 -7.18 26.28 90.12 -6.58 2 0 42.79 -999 ? O1 SO4 C 377 >TYR^A 108 21.71 93.66 -5.77 22.42 96.04 -4.48 22.07 94.85 -5.12 3 0 37.71 -999 ? O1 SO4 C 377 >GLU^A 109 24.18 94.57 -11.30 25.33 94.07 -13.00 24.76 94.32 -12.15 2 0 45.30 -999 ? O1 SO4 C 377 >LEU.A 110 17.99 96.79 -9.09 15.92 96.45 -8.64 16.96 96.62 -8.87 3 0 36.87 -999 ? O1 SO4 C 377 >THR.A 111 18.14 99.01 -13.30 18.43 98.09 -15.25 18.29 98.55 -14.27 2 0 42.91 -999 ? O1 SO4 C 377 >ILE.A 112 16.10 102.44 -10.77 15.84 101.97 -10.11 15.97 102.21 -10.44 3 0 38.71 -999 ? O1 SO4 C 377 >PRO.A 113 13.20 103.06 -15.39 14.99 103.99 -14.40 14.10 103.52 -14.89 3 0 41.53 -999 ? O1 SO4 C 377 >ILE.A 114 15.31 108.89 -13.95 14.55 110.08 -14.30 14.93 109.49 -14.12 3 0 43.57 -999 ? O1 SO4 C 377 >PHE.A 115 15.14 108.82 -9.57 13.68 111.19 -9.87 14.41 110.01 -9.72 3 0 40.34 -999 ? O1 SO4 C 377 >GLY.A 116 19.44 104.44 -10.25 19.67 105.17 -10.12 19.56 104.81 -10.19 1 0 41.42 -999 ? O1 SO4 C 377 >GLY.A 117 22.59 106.33 -9.25 21.86 106.56 -8.93 22.22 106.45 -9.09 1 0 43.48 -999 ? O1 SO4 C 377 >LEU.A 118 19.85 109.73 -7.32 20.21 111.68 -8.15 20.03 110.70 -7.73 3 0 42.65 -999 ? O1 SO4 C 377 >LEU~A 119 17.90 105.67 -5.07 16.21 106.94 -4.63 17.06 106.30 -4.85 3 0 36.98 -999 ? O1 SO4 C 377 >ARG~A 120 24.20 101.71 -6.83 22.11 99.58 -7.54 23.16 100.65 -7.18 2 0 40.08 -999 ? O1 SO4 C 377 >LYS~A 121 23.05 103.63 -1.42 27.20 106.62 1.28 25.13 105.12 -0.07 2 0 41.49 -999 ? O1 SO4 C 377 >LEU~A 122 18.30 104.21 -0.59 16.48 104.24 0.58 17.39 104.23 -0.01 3 0 33.49 -999 ? O1 SO4 C 377 >VAL~A 123 19.01 100.29 -2.60 18.87 99.86 -4.74 18.94 100.07 -3.67 3 0 35.41 -999 ? O1 SO4 C 377 >GLN~A 124 24.63 98.88 -0.35 25.55 97.50 -1.67 25.09 98.19 -1.01 2 0 38.93 -999 ? O1 SO4 C 377 >LYS~A 125 20.92 99.17 2.44 22.53 99.01 7.66 21.73 99.09 5.05 2 0 32.57 -999 ? O1 SO4 C 377 >LEU~A 126 16.60 98.15 0.42 14.83 99.39 0.66 15.71 98.77 0.54 3 0 30.08 -999 ? O1 SO4 C 377 >MET?A 127 19.42 94.66 -0.02 18.17 93.64 -3.07 18.80 94.15 -1.54 2 0 33.31 -999 ? O1 SO4 C 377 >GLN~A 128 23.73 95.60 3.30 24.81 93.93 4.04 24.27 94.76 3.67 2 0 35.13 -999 ? O1 SO4 C 377 >GLU~A 129 17.83 96.78 5.97 18.77 96.58 7.87 18.30 96.68 6.92 2 0 28.52 -999 ? O1 SO4 C 377 >ASN~A 130 16.53 91.87 1.57 14.64 92.79 1.13 15.59 92.33 1.35 2 0 27.86 -999 ? O1 SO4 C 377 >VAL~A 131 19.66 89.23 3.39 21.33 89.81 2.13 20.50 89.52 2.76 3 0 31.75 -999 ? O1 SO4 C 377 >GLU~A 132 21.76 91.78 7.78 21.93 93.79 8.40 21.84 92.79 8.09 2 0 30.83 -999 ? O1 SO4 C 377 >SER~A 133 16.41 89.16 7.51 15.05 89.82 5.63 15.73 89.49 6.57 2 0 25.59 -999 ? O1 SO4 C 377 >LEU~A 134 17.19 85.90 3.95 15.99 85.87 2.13 16.59 85.88 3.04 3 0 28.66 -999 ? O1 SO4 C 377 >LEU~A 135 20.54 85.33 7.99 22.10 84.55 6.75 21.32 84.94 7.37 3 0 31.02 -999 ? O1 SO4 C 377 >LYS~A 136 17.25 85.87 11.04 14.76 89.02 14.60 16.00 87.45 12.82 2 0 22.22 -999 ? O1 SO4 C 377 >GLY~A 137 14.25 84.11 9.55 15.01 83.82 9.66 14.63 83.96 9.61 1 0 24.04 -999 ? O1 SO4 C 377 >LEU~A 138 17.61 80.79 8.24 18.64 78.91 7.86 18.13 79.85 8.05 3 0 29.36 -999 ? O1 SO4 C 377 >GLU~A 139 19.15 82.56 14.08 19.15 82.23 16.17 19.15 82.40 15.12 2 0 27.65 -999 ? O1 SO4 C 377 >GLU~A 140 13.24 83.71 14.01 11.94 85.33 13.67 12.59 84.52 13.84 2 0 20.33 -999 ? O1 SO4 C 377 >ARG~A 141 11.76 76.21 9.57 10.42 73.55 8.79 11.09 74.88 9.18 2 0 26.37 -999 ? O1 SO4 C 377 >VAL~A 142 15.73 76.21 13.06 17.88 76.04 12.58 16.80 76.13 12.82 3 0 28.55 -999 ? O1 SO4 C 377 >LEU~A 143 14.33 78.43 17.14 13.66 78.85 19.15 13.99 78.64 18.14 3 0 24.29 -999 ? O1 SO4 C 377 >ALA~A 144 10.83 76.24 15.49 10.07 76.87 14.35 10.45 76.56 14.92 2 0 22.43 -999 ? O1 SO4 C 377 >ALA~A 145 11.73 72.88 13.97 12.37 72.70 12.61 12.05 72.79 13.29 2 0 27.16 -999 ? O1 SO4 C 377 >SER.A 146 13.96 72.10 16.98 16.17 72.90 16.46 15.07 72.50 16.72 2 0 29.36 -999 ? O1 SO4 C 377 >SER.A 147 11.23 71.51 19.57 10.12 72.66 21.38 10.68 72.09 20.48 2 0 24.78 -999 ? O2 SO4 C 377 >PRO.B 2 -2.79 97.32 -2.45 -1.09 95.95 -2.97 -1.94 96.64 -2.71 3 0 22.59 -999 ? O1 SO4 C 377 >GLU^B 3 1.51 92.33 -1.07 2.05 94.00 -2.29 1.78 93.17 -1.68 2 0 22.92 -999 ? O1 SO4 C 377 >VAL^B 4 -1.71 92.82 3.93 -3.56 93.64 4.77 -2.63 93.23 4.35 3 0 15.03 -999 ? O1 SO4 C 377 >ARG^B 5 2.12 87.94 7.36 4.81 88.07 5.91 3.46 88.00 6.63 2 0 17.50 -999 ? O1 SO4 C 377 >ALA^B 6 -2.37 89.27 9.85 -3.87 89.19 9.92 -3.12 89.23 9.88 2 0 9.28 -999 ? O1 SO4 C 377 >GLU^B 7 1.67 86.32 12.55 3.59 87.13 12.06 2.63 86.73 12.30 2 0 12.95 -999 ? O1 SO4 C 377 >ARG^B 8 -5.86 85.33 16.89 -8.08 87.41 17.17 -6.97 86.37 17.03 2 0 -3.69 -999 ? O3 SO4 C 377s >TYR^B 9 -1.12 81.83 20.20 -1.06 79.47 21.71 -1.09 80.65 20.96 3 0 11.35 -999 ? O2 SO4 C 377 >ILE^B 10 -5.50 79.74 17.44 -6.80 79.85 16.68 -6.15 79.80 17.06 3 0 10.78 -999 ? O2 SO4 C 377 >PRO.B 11 -6.36 79.23 22.52 -4.81 78.32 21.18 -5.59 78.77 21.85 3 0 11.38 -999 ? O2 SO4 C 377 >ALA.B 12 -4.97 74.46 19.81 -6.30 74.54 19.09 -5.64 74.50 19.45 2 0 15.47 -999 ? O2 SO4 C 377 >PRO~B 13 -3.49 70.40 19.30 -3.21 72.38 18.29 -3.35 71.39 18.79 3 0 19.07 -999 ? O2 SO4 C 377 >PRO~B 14 0.39 73.60 15.14 -1.79 73.08 14.98 -0.70 73.34 15.06 3 0 18.78 -999 ? O2 SO4 C 377 >GLU~B 15 -2.55 68.61 14.43 -0.52 69.24 14.52 -1.54 68.93 14.48 2 0 22.66 -999 ? O2 SO4 C 377 >ARG~B 16 -8.45 70.90 17.93 -7.17 68.96 19.93 -7.81 69.93 18.93 2 0 20.93 -999 ? O2 SO4 C 377 >VAL~B 17 -6.62 74.81 13.61 -5.71 76.56 14.51 -6.16 75.69 14.06 3 0 15.68 -999 ? O2 SO4 C 377 >TYR~B 18 -4.52 72.59 8.20 -4.69 71.80 5.52 -4.60 72.19 6.86 3 0 22.05 -999 ? O1 SO4 C 377 >ARG~B 19 -10.21 68.36 11.18 -10.48 68.64 14.22 -10.34 68.50 12.69 2 0 22.27 -999 ? O3 SO4 C 377 >LEU~B 20 -11.28 74.32 12.52 -11.95 73.09 14.20 -11.61 73.71 13.36 3 0 17.74 -999 ? O3 SO4 C 377 >ALA~B 21 -10.02 76.64 8.68 -8.65 77.31 8.68 -9.33 76.97 8.68 2 0 16.66 -999 ? O3 SO4 C 377 >LYS~B 22 -10.33 74.20 5.77 -7.99 68.83 3.49 -9.16 71.52 4.63 2 0 26.57 -999 ? O3 SO4 C 377 >ASP~B 23 -14.59 72.90 7.74 -16.71 72.99 7.87 -15.65 72.95 7.80 2 0 21.92 -999 ? O3 SO4 C 377 >LEU~B 24 -14.66 77.54 3.72 -12.79 78.29 2.97 -13.72 77.91 3.35 3 0 20.48 -999 ? O3 SO4 C 377 >GLU~B 25 -19.25 75.64 3.29 -21.04 75.37 2.25 -20.14 75.51 2.77 2 0 25.35 -999 ? O3 SO4 C 377 >GLY~B 26 -18.24 75.73 9.16 -17.90 76.36 8.76 -18.07 76.05 8.96 1 0 19.76 -999 ? O3 SO4 C 377 >LEU~B 27 -14.70 78.93 8.80 -13.34 80.52 9.26 -14.02 79.72 9.03 3 0 15.32 -999 ? O3 SO4 C 377 >LYS~B 28 -18.42 81.14 7.85 -21.19 79.17 4.76 -19.81 80.16 6.31 2 0 21.65 -999 ? O3 SO4 C 377 >PRO~B 29 -20.71 79.51 11.22 -20.31 81.53 10.33 -20.51 80.52 10.77 3 0 17.02 -999 ? O3 SO4 C 377 >TYR~B 30 -17.43 81.30 14.36 -18.58 79.18 15.79 -18.01 80.24 15.07 3 0 13.91 -999 ? O3 SO4 C 377 >LEU~B 31 -16.36 85.15 8.63 -14.89 83.59 8.59 -15.62 84.37 8.61 3 0 13.55 -999 ? O3 SO4 C 377 >LYS.B 32 -18.71 88.82 10.82 -20.57 86.42 13.13 -19.64 87.62 11.98 2 0 13.28 -999 ? O3 SO4 C 377 >GLU.B 33 -15.83 91.88 9.00 -14.47 93.51 8.98 -15.15 92.70 8.99 2 0 11.70 -999 ? O3 SO4 C 377 >VAL^B 34 -18.57 87.83 5.36 -17.28 86.21 4.69 -17.93 87.02 5.03 3 0 16.75 -999 ? O3 SO4 C 377 >GLU^B 35 -23.05 90.14 4.14 -24.17 91.54 2.99 -23.61 90.84 3.57 2 0 21.86 -999 ? O3 SO4 C 377 >SER^B 36 -22.08 84.55 2.22 -22.59 85.62 0.08 -22.34 85.08 1.15 2 0 23.59 -999 ? O3 SO4 C 377 >LEU^B 37 -18.39 81.78 2.76 -16.52 80.72 2.55 -17.45 81.25 2.65 3 0 20.40 -999 ? O3 SO4 C 377 >GLU^B 38 -21.96 77.87 -2.19 -23.27 78.36 -3.76 -22.61 78.12 -2.97 2 0 29.27 -999 ? O3 SO4 C 377 >VAL^B 39 -18.04 76.00 -1.40 -16.76 74.68 -0.21 -17.40 75.34 -0.81 3 0 26.14 -999 ? O3 SO4 C 377 >VAL^B 40 -18.96 75.48 -5.05 -19.40 76.86 -6.68 -19.18 76.17 -5.87 3 0 30.28 -999 ? O3 SO4 C 377 >ALA^B 41 -16.75 72.42 -5.53 -16.24 72.49 -6.97 -16.50 72.45 -6.25 2 0 32.27 -999 ? O3 SO4 C 377 >ARG^B 42 -14.06 69.55 0.01 -11.22 69.88 1.15 -12.64 69.72 0.58 2 0 27.24 -999 ? O3 SO4 C 377 >GLU^B 43 -12.95 68.93 -7.75 -14.05 67.37 -8.66 -13.50 68.15 -8.21 2 0 36.28 -999 ? O3 SO4 C 377 >GLY.B 44 -9.23 66.04 -3.67 -9.59 66.81 -3.56 -9.41 66.42 -3.62 1 0 33.25 -999 ? O3 SO4 C 377 >ALA.B 45 -6.85 68.61 -2.23 -5.34 68.36 -2.30 -6.10 68.48 -2.26 2 0 30.61 -999 ? O1 SO4 C 377 >ARG^B 46 -7.47 71.93 -7.31 -4.62 72.36 -8.36 -6.05 72.14 -7.84 2 0 32.65 -999 ? O1 SO4 C 377 >THR^B 47 -11.69 73.81 -3.40 -12.61 73.87 -1.47 -12.15 73.84 -2.44 2 0 26.50 -999 ? O3 SO4 C 377 >ARG^B 48 -13.67 74.93 -8.70 -12.52 72.14 -8.03 -13.10 73.53 -8.37 2 0 32.76 -999 ? O3 SO4 C 377 >SER^B 49 -15.68 78.96 -3.20 -13.95 79.77 -1.67 -14.82 79.36 -2.44 2 0 23.69 -999 ? O3 SO4 C 377 >ARG^B 50 -21.45 82.76 -5.10 -23.26 85.23 -4.80 -22.35 83.99 -4.95 2 0 28.06 -999 ? O3 SO4 C 377 >TRP^B 51 -14.76 82.98 -0.86 -13.36 83.56 2.79 -14.06 83.27 0.97 3 0 19.95 -999 ? O3 SO4 C 377 >VAL^B 52 -19.50 87.89 -0.55 -21.41 88.25 -1.48 -20.45 88.07 -1.01 3 0 23.01 -999 ? O3 SO4 C 377 >ALA^B 53 -18.03 90.31 1.96 -16.51 90.36 2.07 -17.27 90.33 2.02 2 0 18.39 -999 ? O3 SO4 C 377 >VAL^B 54 -19.19 93.68 3.19 -21.19 94.28 3.77 -20.19 93.98 3.48 3 0 19.29 -999 ? O3 SO4 C 377 >ALA^B 55 -16.97 96.68 3.64 -15.62 96.65 2.93 -16.30 96.67 3.29 2 0 18.37 -999 ? O3 SO4 C 377 >MET?B 56 -18.53 100.08 4.28 -15.90 103.14 3.91 -17.22 101.61 4.10 2 0 20.84 -999 ? O3 SO4 C 377 >GLY.B 57 -22.10 99.16 3.44 -21.55 98.83 2.97 -21.83 98.99 3.21 1 0 21.97 -999 ? O3 SO4 C 377 >LYS^B 58 -21.59 97.91 -0.12 -24.33 95.71 -3.87 -22.96 96.81 -1.99 2 0 27.87 -999 ? O3 SO4 C 377 >LYS^B 59 -20.65 94.36 -0.99 -22.50 92.47 -6.05 -21.57 93.41 -3.52 2 0 28.38 -999 ? O3 SO4 C 377 >VAL^B 60 -17.61 92.91 -2.71 -15.93 93.77 -1.65 -16.77 93.34 -2.18 3 0 22.65 -999 ? O3 SO4 C 377 >ARG^B 61 -21.76 89.38 -5.28 -24.80 89.44 -5.67 -23.28 89.41 -5.48 2 0 29.14 -999 ? O3 SO4 C 377 >TRP^B 62 -12.68 85.88 -3.91 -13.53 87.92 -0.67 -13.10 86.90 -2.29 3 0 21.89 -999 ? O3 SO4 C 377 >LEU^B 63 -15.01 82.90 -8.02 -17.00 82.42 -8.76 -16.00 82.66 -8.39 3 0 29.23 -999 ? O3 SO4 C 377 >GLU^B 64 -10.42 81.85 -2.79 -10.31 82.41 -0.76 -10.36 82.13 -1.77 2 0 21.24 -999 ? O1 SO4 C 377 >GLU^B 65 -9.34 77.16 -7.51 -7.98 75.67 -6.83 -8.66 76.42 -7.17 2 0 29.49 -999 ? O1 SO4 C 377 >GLU^B 66 -9.73 76.83 -0.92 -11.36 78.11 -1.32 -10.55 77.47 -1.12 2 0 23.81 -999 ? O3 SO4 C 377 >GLU^B 67 -4.19 74.46 -5.08 -3.27 75.91 -6.29 -3.73 75.19 -5.68 2 0 29.14 -999 ? O1 SO4 C 377 >TRP^B 68 -8.34 72.88 0.22 -8.66 75.51 3.12 -8.50 74.19 1.67 3 0 23.65 -999 ? O1 SO4 C 377 >ASP^B 69 -0.23 71.99 1.51 1.48 70.82 1.98 0.62 71.40 1.75 2 0 27.26 -999 ? O1 SO4 C 377 >ASP.B 70 -3.47 67.47 4.03 -5.39 67.93 3.36 -4.43 67.70 3.70 2 0 27.44 -999 ? O1 SO4 C 377 >GLU.B 71 2.71 65.78 3.93 4.52 66.31 4.87 3.61 66.04 4.40 2 0 30.29 -999 ? O1 SO4 C 377 >ASN.B 72 3.44 71.39 4.78 4.88 70.03 4.00 4.16 70.71 4.39 2 0 27.96 -999 ? O1 SO4 C 377 >LEU.B 73 -0.38 72.55 8.62 -0.89 70.83 9.83 -0.64 71.69 9.23 3 0 22.15 -999 ? O1 SO4 C 377 >ARG^B 74 3.32 75.96 4.47 5.64 73.97 4.14 4.48 74.97 4.30 2 0 25.47 -999 ? O1 SO4 C 377 >ASN^B 75 -4.38 76.72 2.46 -5.49 78.43 1.84 -4.93 77.57 2.15 2 0 20.78 -999 ? O1 SO4 C 377 >ARG^B 76 -0.03 79.10 -3.99 2.41 79.17 -2.11 1.19 79.14 -3.05 2 0 25.47 -999 ? O1 SO4 C 377 >PHE^B 77 -6.18 82.33 -0.87 -5.43 84.50 0.72 -5.81 83.42 -0.08 3 0 20.01 -999 ? O1 SO4 C 377 >PHE^B 78 -5.64 81.27 -7.47 -6.22 78.80 -8.69 -5.93 80.03 -8.08 3 0 28.68 -999 ? O1 SO4 C 377 >SER^B 79 -9.35 84.56 -7.26 -11.06 86.22 -7.50 -10.21 85.39 -7.38 2 0 26.69 -999 ? O1 SO4 C 377 >PRO^B 80 -11.06 81.99 -10.34 -9.82 83.86 -10.26 -10.44 82.93 -10.30 3 0 30.03 -999 ? O1 SO4 C 377 >GLU^B 81 -14.65 84.39 -11.69 -15.73 83.37 -13.22 -15.19 83.88 -12.45 2 0 33.59 -999 ? O3 SO4 C 377 >GLY^B 82 -14.89 88.54 -9.19 -14.39 88.94 -9.76 -14.64 88.74 -9.48 1 0 28.79 -999 ? O3 SO4 C 377 >ASP.B 83 -15.37 92.70 -6.88 -17.45 92.60 -7.23 -16.41 92.65 -7.06 2 0 27.55 -999 ? O3 SO4 C 377 >PHE.B 84 -10.55 91.81 -4.88 -11.40 92.55 -2.28 -10.98 92.18 -3.58 3 0 22.47 -999 ? O1 SO4 C 377 >ASP.B 85 -7.44 93.37 -10.73 -8.56 95.00 -11.47 -8.00 94.18 -11.10 2 0 30.30 -999 ? O1 SO4 C 377 >ARG^B 86 -2.31 89.77 -8.13 -1.74 92.44 -9.52 -2.03 91.10 -8.82 2 0 28.56 -999 ? O1 SO4 C 377 >TYR^B 87 -8.84 88.34 -2.98 -9.57 88.15 -0.26 -9.21 88.25 -1.62 3 0 20.39 -999 ? O1 SO4 C 377 >GLU^B 88 -2.90 86.66 -5.33 -2.06 86.22 -7.22 -2.48 86.44 -6.28 2 0 26.59 -999 ? O1 SO4 C 377 >GLY^B 89 -2.29 84.71 -0.61 -2.66 84.04 -0.90 -2.48 84.38 -0.76 1 0 20.60 -999 ? O1 SO4 C 377 >THR^B 90 -1.56 81.97 1.82 0.55 82.11 1.39 -0.50 82.04 1.61 2 0 20.61 -999 ? O1 SO4 C 377 >TRP^B 91 -5.70 81.33 3.85 -8.14 81.89 6.87 -6.92 81.61 5.36 3 0 16.00 -999 ? O1 SO4 C 377 >VAL^B 92 -0.07 78.95 7.13 1.66 80.15 6.54 0.79 79.55 6.84 3 0 17.97 -999 ? O1 SO4 C 377 >PHE^B 93 -2.65 76.67 9.90 -4.92 77.73 8.67 -3.78 77.20 9.29 3 0 16.71 -999 ? O1 SO4 C 377 >LEU^B 94 3.75 78.50 12.40 4.48 79.25 10.48 4.11 78.88 11.44 3 0 17.76 -999 ? O1 SO4 C 377 >PRO^B 95 5.53 74.48 14.75 3.67 75.68 15.14 4.60 75.08 14.94 3 0 19.85 -999 ? O1 SO4 C 377 >GLU^B 96 3.84 80.37 19.49 3.24 82.30 18.96 3.54 81.33 19.22 2 0 13.33 -999 ? O1 SO4 C 377 >GLY.B 97 4.61 76.06 21.80 4.16 75.90 21.08 4.38 75.98 21.44 1 0 18.54 -999 ? O2 SO4 C 377 >GLU.B 98 -0.21 72.92 24.07 -0.12 72.07 26.01 -0.16 72.49 25.04 2 0 20.10 -999 ? O2 SO4 C 377 >GLY^B 99 -0.58 76.15 20.02 0.16 76.05 19.72 -0.21 76.10 19.87 1 0 15.47 -999 ? O2 SO4 C 377 >THR^B 100 -0.78 77.56 16.52 -1.87 76.52 14.97 -1.33 77.04 15.74 2 0 15.55 -999 ? O1 SO4 C 377 >ARG^B 101 3.67 83.10 14.76 3.96 85.64 16.45 3.81 84.37 15.61 2 0 12.31 -999 ? O1 SO4 C 377 >VAL^B 102 -1.63 81.41 12.14 -3.68 80.76 11.89 -2.65 81.08 12.02 3 0 12.44 -999 ? O1 SO4 C 377 >VAL^B 103 -0.26 83.66 9.41 1.90 84.02 9.28 0.82 83.84 9.34 3 0 13.91 -999 ? O1 SO4 C 377 >LEU^B 104 -3.98 85.38 7.12 -5.58 85.01 5.73 -4.78 85.20 6.43 3 0 13.48 -999 ? O1 SO4 C 377 >THR^B 105 -0.98 86.88 3.79 1.11 86.88 3.30 0.06 86.88 3.54 2 0 17.68 -999 ? O1 SO4 C 377 >LEU^B 106 -4.42 89.14 1.79 -6.33 89.46 0.84 -5.37 89.30 1.32 3 0 17.32 -999 ? O1 SO4 C 377 >THR^B 107 -2.03 90.39 -2.01 -0.91 89.75 -3.76 -1.47 90.07 -2.88 2 0 23.11 -999 ? O1 SO4 C 377 >TYR^B 108 -5.91 93.82 -1.87 -5.44 96.26 -0.57 -5.68 95.04 -1.22 3 0 20.22 -999 ? O1 SO4 C 377 >GLU^B 109 -4.69 95.82 -8.39 -4.01 95.54 -10.36 -4.35 95.68 -9.37 2 0 29.41 -999 ? O1 SO4 C 377 >LEU.B 110 -9.56 96.89 -5.27 -11.59 96.54 -4.71 -10.57 96.71 -4.99 3 0 24.48 -999 ? O1 SO4 C 377 >THR.B 111 -9.35 99.07 -9.49 -9.00 98.10 -11.38 -9.17 98.59 -10.43 2 0 30.83 -999 ? O1 SO4 C 377 >ILE.B 112 -11.39 102.46 -7.02 -11.75 102.48 -5.68 -11.57 102.47 -6.35 3 0 27.84 -999 ? O1 SO4 C 377 >PRO.B 113 -14.42 103.15 -11.50 -12.54 104.04 -10.65 -13.48 103.60 -11.07 3 0 32.87 -999 ? O1 SO4 C 377 >ILE.B 114 -12.33 108.92 -10.21 -13.17 109.95 -10.62 -12.75 109.43 -10.41 3 0 34.89 -999 ? O1 SO4 C 377 >PHE.B 115 -12.94 108.69 -5.94 -14.81 110.67 -6.63 -13.87 109.68 -6.28 3 0 31.92 -999 ? O1 SO4 C 377 >GLY.B 116 -8.24 104.70 -6.34 -8.07 105.44 -6.21 -8.16 105.07 -6.27 1 0 28.51 -999 ? O1 SO4 C 377 >GLY.B 117 -5.27 106.83 -5.36 -6.01 106.93 -5.03 -5.64 106.88 -5.19 1 0 28.82 -999 ? O1 SO4 C 377 >LEU.B 118 -8.14 110.04 -3.18 -7.79 111.94 -4.12 -7.96 110.99 -3.65 3 0 30.01 -999 ? O1 SO4 C 377 >LEU~B 119 -9.76 105.74 -1.07 -11.45 107.04 -0.77 -10.61 106.39 -0.92 3 0 25.18 -999 ? O1 SO4 C 377 >ARG~B 120 -3.44 101.81 -2.77 -5.67 99.93 -3.77 -4.56 100.87 -3.27 2 0 24.12 -999 ? O1 SO4 C 377 >LYS~B 121 -4.86 104.11 2.65 -1.45 109.31 3.10 -3.15 106.71 2.87 2 0 24.76 -999 ? O1 SO4 C 377 >LEU~B 122 -9.63 104.46 3.41 -11.44 104.53 4.61 -10.54 104.50 4.01 3 0 20.27 -999 ? O1 SO4 C 377 >VAL~B 123 -8.85 100.46 1.32 -9.22 100.04 -0.81 -9.04 100.25 0.26 3 0 20.66 -999 ? O1 SO4 C 377 >GLN~B 124 -3.27 99.32 2.08 -2.83 97.25 2.35 -3.05 98.28 2.22 2 0 17.90 -999 ? O1 SO4 C 377 >LYS~B 125 -6.99 99.49 6.43 -5.17 100.63 11.59 -6.08 100.06 9.01 2 0 12.19 -999 ? O1 SO4 C 377 >LEU~B 126 -11.25 98.31 4.39 -12.88 99.73 4.68 -12.06 99.02 4.54 3 0 16.98 -999 ? O1 SO4 C 377 >MET?B 127 -8.43 94.88 3.84 -9.41 94.04 0.80 -8.92 94.46 2.32 2 0 18.15 -999 ? O1 SO4 C 377 >GLN~B 128 -4.63 95.49 8.72 -3.04 94.14 8.26 -3.84 94.81 8.49 2 0 11.50 -999 ? O1 SO4 C 377 >GLU~B 129 -9.71 97.00 9.82 -8.84 96.93 11.74 -9.27 96.96 10.78 2 0 9.32 -999 ? O1 SO4 C 377 >ASN~B 130 -10.98 91.93 5.48 -12.34 90.52 4.67 -11.66 91.22 5.07 2 0 14.65 -999 ? O3 SO4 C 377 >VAL~B 131 -8.02 89.33 7.36 -6.41 89.91 6.02 -7.21 89.62 6.69 3 0 11.86 -999 ? O1 SO4 C 377 >GLU~B 132 -5.91 91.79 11.31 -5.30 93.53 12.30 -5.60 92.66 11.80 2 0 7.02 -999 ? O1 SO4 C 377 >SER~B 133 -11.35 89.34 11.73 -13.30 89.75 10.35 -12.33 89.54 11.04 2 0 9.54 -999 ? O3 SO4 C 377 >LEU~B 134 -10.09 86.42 8.11 -11.13 86.10 6.24 -10.61 86.26 7.17 3 0 12.58 -999 ? O3 SO4 C 377 >LEU~B 135 -6.92 85.65 12.14 -5.33 84.97 10.86 -6.12 85.31 11.50 3 0 8.92 -999 ? O1 SO4 C 377 >LYS~B 136 -10.36 86.02 15.06 -13.72 90.19 17.51 -12.04 88.10 16.28 2 0 4.65 -999 ? O3 SO4 C 377 >GLY~B 137 -13.42 84.23 13.72 -12.61 83.94 13.72 -13.02 84.08 13.72 1 0 9.07 -999 ? O3 SO4 C 377 >LEU~B 138 -9.81 81.16 12.42 -8.91 79.26 11.79 -9.36 80.21 12.11 3 0 12.27 -999 ? O3 SO4 C 377 >GLU~B 139 -9.14 82.13 19.05 -7.94 83.55 20.10 -8.54 82.84 19.57 2 0 6.35 -999 ? O2 SO4 C 377 >GLU~B 140 -14.06 84.09 17.96 -15.35 85.76 17.69 -14.71 84.93 17.83 2 0 7.70 -999 ? O3 SO4 C 377 >ARG~B 141 -15.45 76.23 13.79 -16.17 73.43 12.77 -15.81 74.83 13.28 2 0 19.30 -999 ? O3 SO4 C 377 >VAL~B 142 -11.72 76.72 17.24 -9.62 76.63 16.63 -10.67 76.68 16.94 3 0 13.91 -999 ? O3 SO4 C 377 >LEU~B 143 -12.83 78.76 21.55 -14.49 80.12 21.91 -13.66 79.44 21.73 3 0 12.07 -999 ? O3 SO4 C 377 >ALA~B 144 -16.29 76.41 20.20 -17.20 77.01 19.16 -16.74 76.71 19.68 2 0 15.51 -999 ? O3 SO4 C 377 >ALA~B 145 -15.40 73.21 18.33 -14.86 73.13 16.90 -15.13 73.17 17.62 2 0 18.22 -999 ? O3 SO4 C 377 >SER.B 146 -12.98 72.42 21.18 -10.73 73.01 20.45 -11.86 72.72 20.82 2 0 17.14 -999 ? O2 SO4 C 377 >SER.B 147 -15.79 72.42 23.77 -17.24 70.66 22.96 -16.52 71.54 23.37 2 0 21.60 -999 ? O2 SO4 C 377 >PRO.C 2 -26.31 107.28 14.05 -27.81 106.84 15.66 -27.06 107.06 14.85 3 0 24.58 -999 ? O4 SO4 C 377 >GLU^C 3 -30.77 104.04 18.25 -31.11 105.37 16.63 -30.94 104.71 17.44 2 0 26.57 -999 ? O3 SO4 C 377 >VAL^C 4 -26.68 99.82 18.51 -24.63 99.30 17.90 -25.66 99.56 18.20 3 0 18.76 -999 ? O3 SO4 C 377 >ARG^C 5 -30.17 97.25 18.88 -32.40 99.12 17.93 -31.29 98.18 18.40 2 0 24.71 -999 ? O3 SO4 C 377 >ALA^C 6 -25.64 93.79 21.79 -24.15 93.90 22.08 -24.90 93.85 21.94 2 0 15.55 -999 ? O3 SO4 C 377 >GLU^C 7 -29.34 89.69 24.09 -31.35 90.29 23.86 -30.35 89.99 23.97 2 0 22.56 -999 ? O3 SO4 C 377 >ARG^C 8 -21.25 87.89 25.91 -19.78 86.07 23.97 -20.51 86.98 24.94 2 0 12.35 -999 ? O3 SO4 C 377 >TYR^C 9 -26.35 83.56 25.48 -26.50 83.27 22.69 -26.42 83.41 24.09 3 0 19.15 -999 ? O3 SO4 C 377 >ILE^C 10 -22.80 85.87 31.20 -21.74 86.87 31.37 -22.27 86.37 31.29 3 0 18.29 -999 ? O3 SO4 C 377 >PRO.C 11 -21.27 80.95 31.53 -23.17 81.94 32.20 -22.22 81.45 31.87 3 0 20.25 -999 ? O2 SO4 C 377 >ALA.C 12 -23.64 83.02 36.11 -22.37 83.88 36.22 -23.00 83.45 36.17 2 0 22.29 -999 ? O2 SO4 C 377 >PRO~C 13 -25.17 83.62 40.14 -25.81 84.14 38.04 -25.49 83.88 39.09 3 0 26.39 -999 ? O2 SO4 C 377 >PRO~C 14 -29.54 86.96 36.62 -27.48 87.35 37.41 -28.51 87.15 37.01 3 0 26.51 -999 ? O3 SO4 C 377 >GLU~C 15 -28.34 89.35 42.32 -28.53 90.95 43.69 -28.44 90.15 43.01 2 0 31.16 -999 ? O2 SO4 C 377 >ARG~C 16 -20.77 85.13 39.85 -21.09 82.71 41.69 -20.93 83.92 40.77 2 0 26.03 -999 ? O2 SO4 C 377 >VAL~C 17 -22.70 89.40 36.43 -23.23 88.44 34.59 -22.97 88.92 35.51 3 0 21.40 -999 ? O2 SO4 C 377 >TYR~C 18 -25.78 94.38 38.54 -26.15 96.97 39.44 -25.96 95.68 38.99 3 0 26.18 -999 ? O4 SO4 C 377 >ARG~C 19 -23.31 93.65 42.78 -25.35 95.04 44.58 -24.33 94.34 43.68 2 0 30.05 -999 ? O4 SO4 C 377 >LEU~C 20 -18.39 90.97 37.53 -17.28 89.49 38.71 -17.83 90.23 38.12 3 0 20.29 -999 ? O2 SO4 C 377 >ALA~C 21 -19.77 94.78 35.33 -21.06 94.65 34.50 -20.42 94.72 34.91 2 0 19.48 -999 ? O4 SO4 C 377 >LYS~C 22 -20.11 97.54 37.91 -23.29 99.70 42.98 -21.70 98.62 40.45 2 0 28.45 -999 ? O4 SO4 C 377 >ASP~C 23 -15.81 96.11 39.69 -13.72 96.34 39.85 -14.77 96.22 39.77 2 0 20.97 -999 ? O4 SO4 C 377 >LEU~C 24 -15.76 100.36 35.33 -17.56 100.98 34.28 -16.66 100.67 34.80 3 0 19.02 -999 ? O4 SO4 C 377 >GLU~C 25 -11.39 101.27 37.71 -10.17 102.45 38.96 -10.78 101.86 38.34 2 0 21.64 -999 ? O4 SO4 C 377 >GLY~C 26 -11.70 95.26 37.19 -12.05 95.67 36.54 -11.87 95.47 36.86 1 0 17.76 -999 ? O4 SO4 C 377 >LEU~C 27 -14.90 95.48 33.61 -15.96 94.63 31.92 -15.43 95.05 32.76 3 0 14.90 -999 ? O4 SO4 C 377 >LYS~C 28 -11.04 96.97 32.06 -7.78 100.92 34.83 -9.41 98.95 33.44 2 0 17.21 -999 ? O4 SO4 C 377 >PRO~C 29 -8.62 93.65 33.58 -8.82 94.77 31.65 -8.72 94.21 32.62 3 0 12.75 -999 ? O4 SO4 C 377 >TYR~C 30 -11.28 90.51 31.28 -10.09 89.04 33.36 -10.69 89.78 32.32 3 0 12.14 -999 ? O2 SO4 C 377 >LEU~C 31 -12.53 96.35 27.67 -13.91 96.12 29.32 -13.22 96.23 28.50 3 0 10.63 -999 ? O4 SO4 C 377 >LYS.C 32 -9.49 94.72 24.23 -12.24 91.44 20.28 -10.86 93.08 22.25 2 0 -3.36 -999 ? O3 SO4 C 377s >GLU.C 33 -12.00 96.43 20.80 -13.53 96.32 19.37 -12.76 96.38 20.08 2 0 6.79 -999 ? O4 SO4 C 377 >VAL^C 34 -10.35 99.97 25.51 -11.88 100.34 26.97 -11.11 100.15 26.24 3 0 10.54 -999 ? O4 SO4 C 377 >GLU^C 35 -4.92 102.91 25.53 -4.05 104.03 23.97 -4.48 103.47 24.75 2 0 13.22 -999 ? O4 SO4 C 377 >SER^C 36 -7.78 103.38 29.41 -7.18 105.40 30.67 -7.48 104.39 30.04 2 0 17.03 -999 ? O4 SO4 C 377 >LEU^C 37 -11.65 102.05 31.68 -13.67 102.00 32.46 -12.66 102.02 32.07 3 0 16.19 -999 ? O4 SO4 C 377 >GLU^C 38 -8.34 106.44 33.99 -7.29 108.31 33.90 -7.81 107.37 33.94 2 0 21.32 -999 ? O4 SO4 C 377 >VAL^C 39 -13.19 105.75 37.58 -14.54 104.41 38.62 -13.87 105.08 38.10 3 0 22.92 -999 ? O4 SO4 C 377 >VAL^C 40 -12.84 109.46 38.39 -12.52 111.06 36.92 -12.68 110.26 37.66 3 0 25.66 -999 ? O4 SO4 C 377 >ALA^C 41 -15.65 109.36 40.96 -16.50 110.64 40.84 -16.08 110.00 40.90 2 0 29.04 -999 ? O4 SO4 C 377 >ARG^C 42 -16.26 103.74 43.94 -13.89 102.52 42.43 -15.08 103.13 43.18 2 0 25.31 -999 ? O4 SO4 C 377 >GLU^C 43 -21.58 109.78 43.83 -20.12 110.44 42.45 -20.85 110.11 43.14 2 0 31.27 -999 ? O4 SO4 C 377 >GLY.C 44 -23.78 105.45 46.06 -23.32 105.46 45.39 -23.55 105.46 45.72 1 0 33.10 -999 ? O4 SO4 C 377 >ALA.C 45 -25.57 104.76 42.78 -27.05 105.05 42.59 -26.31 104.91 42.69 2 0 32.08 -999 ? O4 SO4 C 377 >ARG^C 46 -24.64 109.54 39.08 -25.98 111.65 37.32 -25.31 110.60 38.20 2 0 31.53 -999 ? O4 SO4 C 377 >THR^C 47 -19.87 106.50 38.91 -18.82 104.62 38.56 -19.35 105.56 38.73 2 0 24.71 -999 ? O4 SO4 C 377 >ARG^C 48 -16.98 112.67 36.09 -17.95 114.99 34.33 -17.46 113.83 35.21 2 0 28.65 -999 ? O4 SO4 C 377 >SER^C 49 -15.43 107.41 34.49 -16.63 105.64 33.26 -16.03 106.52 33.88 2 0 20.68 -999 ? O4 SO4 C 377 >ARG^C 50 -9.90 110.90 31.63 -8.04 110.59 29.20 -8.97 110.75 30.41 2 0 20.61 -999 ? O4 SO4 C 377 >TRP^C 51 -15.71 105.55 30.00 -16.15 101.69 29.41 -15.93 103.62 29.70 3 0 16.86 -999 ? O4 SO4 C 377 >VAL^C 52 -10.20 106.04 25.96 -8.31 107.11 25.99 -9.25 106.58 25.98 3 0 15.65 -999 ? O4 SO4 C 377 >ALA^C 53 -11.12 103.54 23.25 -12.61 103.30 22.99 -11.86 103.42 23.12 2 0 12.36 -999 ? O4 SO4 C 377 >VAL^C 54 -9.44 102.68 19.98 -7.60 101.70 20.58 -8.52 102.19 20.28 3 0 10.08 -999 ? O4 SO4 C 377 >ALA^C 55 -11.17 102.24 16.66 -12.59 102.77 16.58 -11.88 102.50 16.62 2 0 12.02 -999 ? O4 SO4 C 377 >MET?C 56 -9.19 102.07 13.44 -11.41 101.20 10.59 -10.30 101.64 12.02 2 0 13.49 -999 ? O4 SO4 C 377 >GLY.C 57 -5.90 103.21 14.92 -6.54 103.60 15.18 -6.22 103.41 15.05 1 0 12.45 -999 ? O4 SO4 C 377 >LYS^C 58 -7.01 106.58 16.29 -5.46 110.83 18.86 -6.24 108.71 17.57 2 0 18.95 -999 ? O4 SO4 C 377 >LYS^C 59 -8.36 107.05 19.79 -3.37 107.46 22.72 -5.86 107.25 21.26 2 0 16.31 -999 ? O4 SO4 C 377 >VAL^C 60 -11.80 108.25 20.90 -13.50 107.75 19.64 -12.65 108.00 20.27 3 0 16.48 -999 ? O4 SO4 C 377 >ARG^C 61 -8.41 111.10 24.73 -5.41 111.19 24.12 -6.91 111.14 24.42 2 0 19.70 -999 ? O4 SO4 C 377 >TRP^C 62 -17.62 108.18 27.10 -15.77 105.52 24.86 -16.70 106.85 25.98 3 0 17.99 -999 ? O4 SO4 C 377 >LEU^C 63 -16.16 112.36 30.87 -14.44 113.11 31.94 -15.30 112.73 31.41 3 0 24.57 -999 ? O4 SO4 C 377 >GLU^C 64 -20.11 106.52 30.48 -19.59 104.62 29.71 -19.85 105.57 30.10 2 0 19.45 -999 ? O4 SO4 C 377 >GLU^C 65 -21.80 111.58 34.36 -21.18 111.83 36.35 -21.49 111.70 35.36 2 0 28.66 -999 ? O4 SO4 C 377 >GLU^C 66 -21.11 104.43 35.47 -19.66 105.16 34.13 -20.38 104.80 34.80 2 0 22.33 -999 ? O4 SO4 C 377 >GLU^C 67 -27.47 107.62 36.85 -29.39 108.37 36.40 -28.43 107.99 36.63 2 0 31.28 -999 ? O4 SO4 C 377 >TRP^C 68 -23.04 102.66 38.73 -22.40 99.64 36.28 -22.72 101.15 37.50 3 0 24.41 -999 ? O4 SO4 C 377 >ASP^C 69 -30.84 100.42 39.13 -32.67 100.21 40.21 -31.76 100.32 39.67 2 0 32.69 -999 ? O4 SO4 C 377 >ASP.C 70 -27.83 98.00 43.85 -25.90 98.86 43.56 -26.86 98.43 43.70 2 0 30.16 -999 ? O4 SO4 C 377 >GLU.C 71 -33.23 98.12 45.11 -31.34 98.91 45.60 -32.29 98.51 45.35 2 0 35.10 -999 ? O4 SO4 C 377 >ASN.C 72 -34.23 96.55 39.03 -34.33 98.60 39.55 -34.28 97.57 39.29 2 0 33.21 -999 ? O4 SO4 C 377 >LEU.C 73 -29.76 93.46 38.16 -29.06 92.13 39.73 -29.41 92.80 38.95 3 0 28.38 -999 ? O4 SO4 C 377 >ARG^C 74 -33.53 97.56 34.55 -36.09 97.99 36.21 -34.81 97.77 35.38 2 0 32.73 -999 ? O3 SO4 C 377 >ASN^C 75 -26.09 100.36 34.80 -25.05 101.24 33.16 -25.57 100.80 33.98 2 0 23.18 -999 ? O4 SO4 C 377 >ARG^C 76 -31.29 105.90 32.37 -31.87 106.72 35.26 -31.58 106.31 33.81 2 0 31.66 -999 ? O4 SO4 C 377 >PHE^C 77 -24.00 104.35 29.69 -24.09 103.07 27.20 -24.05 103.71 28.45 3 0 21.32 -999 ? O4 SO4 C 377 >PHE^C 78 -25.47 111.06 30.77 -25.09 112.90 32.84 -25.28 111.98 31.80 3 0 28.68 -999 ? O4 SO4 C 377 >SER^C 79 -21.54 111.19 28.35 -19.57 111.72 27.09 -20.55 111.45 27.72 2 0 23.70 -999 ? O4 SO4 C 377 >PRO^C 80 -20.66 114.21 31.39 -21.56 114.15 29.35 -21.11 114.18 30.37 3 0 27.54 -999 ? O4 SO4 C 377 >GLU^C 81 -17.22 116.16 29.74 -15.99 117.56 30.74 -16.60 116.86 30.24 2 0 28.66 -999 ? O4 SO4 C 377 >GLY^C 82 -15.91 114.01 25.25 -16.42 114.55 24.83 -16.17 114.28 25.04 1 0 23.77 -999 ? O4 SO4 C 377 >ASP.C 83 -14.68 112.15 21.00 -12.68 112.64 21.31 -13.68 112.40 21.16 2 0 21.03 -999 ? O4 SO4 C 377 >PHE.C 84 -19.12 109.60 21.31 -17.69 107.27 20.68 -18.40 108.43 20.99 3 0 19.24 -999 ? O4 SO4 C 377 >ASP.C 85 -22.78 115.12 19.64 -21.60 116.43 18.50 -22.19 115.77 19.07 2 0 27.78 -999 ? O4 SO4 C 377 >ARG^C 86 -27.59 112.86 20.76 -29.06 113.34 23.40 -28.33 113.10 22.08 2 0 29.92 -999 ? O4 SO4 C 377 >TYR^C 87 -21.05 107.19 24.30 -19.95 104.63 24.40 -20.50 105.91 24.35 3 0 18.94 -999 ? O4 SO4 C 377 >GLU^C 88 -27.51 108.47 25.42 -28.45 110.31 25.71 -27.98 109.39 25.57 2 0 27.77 -999 ? O4 SO4 C 377 >GLY^C 89 -27.69 103.82 26.93 -27.46 104.12 27.67 -27.58 103.97 27.30 1 0 23.71 -999 ? O4 SO4 C 377 >THR^C 90 -28.39 101.07 29.39 -30.54 101.10 28.91 -29.46 101.09 29.15 2 0 25.62 -999 ? O4 SO4 C 377 >TRP^C 91 -23.92 99.37 30.59 -21.43 96.42 29.90 -22.68 97.90 30.25 3 0 18.59 -999 ? O4 SO4 C 377 >VAL^C 92 -29.52 95.39 31.91 -31.22 95.94 30.62 -30.37 95.66 31.26 3 0 24.93 -999 ? O3 SO4 C 377 >PHE^C 93 -26.90 92.86 34.36 -24.79 94.64 33.93 -25.84 93.75 34.14 3 0 22.61 -999 ? O4 SO4 C 377 >LEU^C 94 -32.69 89.64 31.52 -33.55 91.43 30.68 -33.12 90.53 31.10 3 0 26.70 -999 ? O3 SO4 C 377 >PRO^C 95 -34.39 87.04 35.43 -32.51 86.78 34.22 -33.45 86.91 34.82 3 0 29.06 -999 ? O3 SO4 C 377 >GLU^C 96 -31.81 82.97 29.34 -30.00 82.65 28.26 -30.91 82.81 28.80 2 0 23.93 -999 ? O3 SO4 C 377 >GLY.C 97 -32.23 79.50 32.44 -31.90 80.07 32.90 -32.06 79.79 32.67 1 0 28.70 -999 ? O3 SO4 C 377 >GLU.C 98 -29.23 78.96 37.67 -29.42 80.95 38.39 -29.33 79.96 38.03 2 0 29.47 -999 ? O3 SO4 C 377 >GLY^C 99 -27.82 82.35 33.87 -28.62 82.69 33.99 -28.22 82.52 33.93 1 0 25.05 -999 ? O3 SO4 C 377 >THR^C 100 -27.82 85.92 32.67 -26.94 87.44 33.92 -27.38 86.68 33.30 2 0 23.27 -999 ? O3 SO4 C 377 >ARG^C 101 -30.21 86.70 26.56 -28.89 85.61 24.04 -29.55 86.16 25.30 2 0 20.76 -999 ? O3 SO4 C 377 >VAL^C 102 -27.04 90.75 29.30 -25.11 91.10 30.25 -26.07 90.93 29.77 3 0 19.92 -999 ? O3 SO4 C 377 >VAL^C 103 -28.44 93.50 27.10 -30.47 93.49 26.33 -29.46 93.50 26.71 3 0 21.79 -999 ? O3 SO4 C 377 >LEU^C 104 -24.90 96.37 26.08 -23.48 98.02 25.96 -24.19 97.20 26.02 3 0 17.77 -999 ? O4 SO4 C 377 >THR^C 105 -28.07 99.42 24.30 -30.10 99.19 25.06 -29.09 99.30 24.68 2 0 23.37 -999 ? O3 SO4 C 377 >LEU^C 106 -24.67 102.03 22.66 -22.88 103.25 22.64 -23.77 102.64 22.65 3 0 18.94 -999 ? O4 SO4 C 377 >THR^C 107 -27.36 105.53 21.32 -28.81 107.04 21.89 -28.08 106.29 21.61 2 0 25.48 -999 ? O4 SO4 C 377 >TYR^C 108 -23.27 106.13 18.52 -23.39 104.85 16.04 -23.33 105.49 17.28 3 0 20.35 -999 ? O4 SO4 C 377 >GLU^C 109 -25.10 112.72 16.84 -26.98 113.70 16.82 -26.04 113.21 16.83 2 0 28.76 -999 ? O4 SO4 C 377 >LEU.C 110 -19.63 110.26 16.16 -17.49 110.41 16.29 -18.56 110.34 16.23 3 0 21.28 -999 ? O4 SO4 C 377 >THR.C 111 -20.12 114.59 14.24 -20.72 116.36 15.40 -20.42 115.47 14.82 2 0 27.65 -999 ? O4 SO4 C 377 >ILE.C 112 -17.46 112.70 10.87 -16.89 111.38 10.82 -17.17 112.04 10.85 3 0 23.69 -999 ? O4 SO4 C 377 >PRO.C 113 -15.29 117.79 11.20 -16.55 116.55 9.83 -15.92 117.17 10.52 3 0 27.88 -999 ? O4 SO4 C 377 >ILE.C 114 -15.70 116.77 5.03 -14.69 117.45 4.19 -15.19 117.11 4.61 3 0 30.19 -999 ? O4 SO4 C 377 >PHE.C 115 -15.36 112.59 5.16 -13.16 113.71 3.85 -14.26 113.15 4.50 3 0 26.83 -999 ? O4 SO4 C 377 >GLY.C 116 -20.92 112.88 7.81 -20.78 112.51 7.11 -20.85 112.69 7.46 1 0 27.23 -999 ? O4 SO4 C 377 >GLY.C 117 -22.26 110.27 5.41 -21.45 110.26 5.41 -21.86 110.26 5.41 1 0 27.21 -999 ? O4 SO4 C 377 >LEU.C 118 -18.07 109.25 3.14 -16.53 108.49 1.78 -17.30 108.87 2.46 3 0 25.92 -999 ? O4 SO4 C 377 >LEU~C 119 -17.43 107.90 7.78 -15.38 107.99 7.08 -16.41 107.95 7.43 3 0 21.83 -999 ? O4 SO4 C 377 >ARG~C 120 -25.27 108.18 9.60 -25.74 109.91 12.10 -25.50 109.04 10.85 2 0 26.19 -999 ? O4 SO4 C 377 >LYS~C 121 -22.45 103.04 8.22 -27.50 101.95 6.31 -24.98 102.49 7.26 2 0 25.01 -999 ? O3 SO4 C 377 >LEU~C 122 -17.60 103.10 8.30 -15.84 101.85 8.15 -16.72 102.47 8.22 3 0 17.82 -999 ? O3 SO4 C 377 >VAL~C 123 -19.04 104.23 12.34 -19.26 106.29 13.05 -19.15 105.26 12.69 3 0 18.60 -999 ? O4 SO4 C 377 >GLN~C 124 -24.50 101.46 13.29 -26.15 100.87 12.07 -25.33 101.16 12.68 2 0 21.01 -999 ? O3 SO4 C 377 >LYS~C 125 -20.13 98.84 12.45 -16.70 97.92 9.61 -18.42 98.38 11.03 2 0 14.13 -999 ? O3 SO4 C 377 >LEU~C 126 -16.67 101.30 14.76 -15.72 101.89 12.91 -16.20 101.60 13.84 3 0 13.85 -999 ? O4 SO4 C 377 >MET?C 127 -20.02 100.82 17.53 -19.29 103.96 18.77 -19.65 102.39 18.15 2 0 16.24 -999 ? O4 SO4 C 377 >GLN~C 128 -23.49 96.63 15.29 -24.60 95.83 16.93 -24.04 96.23 16.11 2 0 16.35 -999 ? O3 SO4 C 377 >GLU~C 129 -17.35 95.82 15.13 -18.33 94.03 14.56 -17.84 94.92 14.84 2 0 10.69 -999 ? O3 SO4 C 377 >ASN~C 130 -17.62 99.39 20.59 -15.72 100.29 20.25 -16.67 99.84 20.42 2 0 11.07 -999 ? O4 SO4 C 377 >VAL~C 131 -20.69 96.90 22.47 -22.43 97.87 21.62 -21.56 97.39 22.05 3 0 14.43 -999 ? O3 SO4 C 377 >GLU~C 132 -21.82 92.93 19.37 -21.94 92.20 17.40 -21.88 92.57 18.39 2 0 12.85 -999 ? O3 SO4 C 377 >SER~C 133 -16.78 93.38 22.49 -14.48 94.19 22.55 -15.63 93.79 22.52 2 0 7.04 -999 ? O4 SO4 C 377 >LEU~C 134 -18.76 96.18 26.02 -17.81 98.12 25.95 -18.29 97.15 25.98 3 0 12.70 -999 ? O4 SO4 C 377 >LEU~C 135 -21.47 91.73 25.84 -23.35 92.74 26.16 -22.41 92.24 26.00 3 0 14.96 -999 ? O3 SO4 C 377 >LYS~C 136 -17.51 89.59 25.49 -13.44 86.69 23.24 -15.48 88.14 24.36 2 0 6.96 -999 ? O3 SO4 C 377 >GLY~C 137 -15.05 91.01 27.97 -15.84 90.79 28.12 -15.45 90.90 28.05 1 0 10.50 -999 ? O4 SO4 C 377 >LEU~C 138 -18.96 91.60 30.79 -20.40 91.56 32.42 -19.68 91.58 31.60 3 0 16.27 -999 ? O4 SO4 C 377 >GLU~C 139 -19.48 85.78 28.49 -18.84 83.78 28.32 -19.16 84.78 28.41 2 0 14.86 -999 ? O3 SO4 C 377 >GLU~C 140 -13.19 86.70 28.03 -11.64 87.63 26.96 -12.41 87.16 27.49 2 0 7.85 -999 ? O2 SO4 C 377 >ARG~C 141 -13.33 90.62 35.73 -13.20 90.73 38.81 -13.27 90.68 37.27 2 0 19.09 -999 ? O2 SO4 C 377 >VAL~C 142 -16.96 86.60 35.05 -19.15 86.75 35.12 -18.05 86.68 35.08 3 0 18.13 -999 ? O2 SO4 C 377 >LEU~C 143 -15.56 82.70 32.47 -17.34 81.89 31.53 -16.45 82.29 32.00 3 0 16.29 -999 ? O2 SO4 C 377 >ALA~C 144 -12.22 84.15 35.29 -11.36 85.31 34.82 -11.79 84.73 35.05 2 0 15.42 -999 ? O2 SO4 C 377 >ALA~C 145 -13.76 85.21 38.61 -14.62 86.46 38.81 -14.19 85.83 38.71 2 0 19.82 -999 ? O2 SO4 C 377 >SER~C 146 -15.63 81.88 38.92 -17.35 80.24 38.32 -16.49 81.06 38.62 2 0 22.40 -999 ? O2 SO4 C 377 >PRO.D 2 2.68 105.64 10.46 0.78 105.62 11.64 1.73 105.63 11.05 3 0 18.81 -999 ? O1 SO4 C 377 >GLU^D 3 -1.63 100.27 14.06 -1.76 100.82 16.08 -1.69 100.54 15.07 2 0 11.55 -999 ? O4 SO4 C 377 >VAL^D 4 2.58 98.74 14.43 4.70 98.58 13.94 3.64 98.66 14.19 3 0 13.97 -999 ? O1 SO4 C 377 >ARG^D 5 -1.78 94.64 16.69 -2.36 91.81 15.65 -2.07 93.22 16.17 2 0 5.59 -999 ? O1 SO4 C 377 >ALA^D 6 3.96 92.88 17.92 5.42 93.14 18.24 4.69 93.01 18.08 2 0 12.70 -999 ? O1 SO4 C 377 >GLU^D 7 1.10 87.88 19.74 -0.89 87.37 19.29 0.10 87.63 19.51 2 0 7.07 -999 ? O1 SO4 C 377 >ARG^D 8 8.31 86.57 21.57 10.36 86.98 19.35 9.34 86.77 20.46 2 0 17.84 -999 ? O1 SO4 C 377 >TYR^D 9 3.53 82.08 24.60 2.88 80.55 26.85 3.20 81.32 25.72 3 0 14.79 -999 ? O2 SO4 C 377 >ILE^D 10 7.13 85.48 27.65 8.11 86.53 27.85 7.62 86.00 27.75 3 0 17.35 -999 ? O2 SO4 C 377 >PRO.D 11 9.14 80.75 28.22 7.11 81.59 28.74 8.13 81.17 28.48 3 0 19.72 -999 ? O2 SO4 C 377 >ALA.D 12 6.42 82.78 32.58 7.59 83.75 32.71 7.01 83.27 32.65 2 0 20.47 -999 ? O2 SO4 C 377 >PRO~D 13 4.66 83.26 36.53 4.07 83.73 34.41 4.37 83.49 35.47 3 0 20.21 -999 ? O2 SO4 C 377 >PRO~D 14 -0.09 86.26 33.65 2.12 86.74 33.64 1.02 86.50 33.65 3 0 16.08 -999 ? O2 SO4 C 377 >GLU~D 15 1.50 89.57 38.97 2.56 90.91 40.21 2.03 90.24 39.59 2 0 22.19 -999 ? O2 SO4 C 377 >ARG~D 16 8.81 85.62 37.61 11.11 84.08 38.91 9.96 84.85 38.26 2 0 26.91 -999 ? O2 SO4 C 377 >VAL~D 17 6.70 89.17 32.72 6.22 88.15 30.87 6.46 88.66 31.80 3 0 18.11 -999 ? O2 SO4 C 377 >TYR~D 18 3.28 94.01 34.65 2.67 96.65 35.40 2.98 95.33 35.03 3 0 18.79 -999 ? O2 SO4 C 377 >ARG~D 19 6.54 94.13 39.41 5.30 93.79 42.19 5.92 93.96 40.80 2 0 25.54 -999 ? O2 SO4 C 377 >LEU~D 20 10.88 91.09 33.95 11.93 89.66 35.21 11.40 90.37 34.58 3 0 23.70 -999 ? O2 SO4 C 377 >ALA~D 21 9.25 94.73 31.57 8.01 94.49 30.72 8.63 94.61 31.15 2 0 19.26 -999 ? O2 SO4 C 377 >LYS~D 22 8.63 97.54 34.05 5.33 99.84 38.95 6.98 98.69 36.50 2 0 24.51 -999 ? O4 SO4 C 377 >ASP~D 23 12.88 96.40 36.02 14.89 96.74 36.53 13.89 96.57 36.28 2 0 28.50 -999 ? O2 SO4 C 377 >LEU~D 24 12.85 100.67 31.63 11.04 101.22 30.64 11.94 100.94 31.13 3 0 24.66 -999 ? O4 SO4 C 377 >GLU~D 25 17.17 101.97 34.20 18.61 103.14 35.23 17.89 102.56 34.72 2 0 32.76 -999 ? O4 SO4 C 377 >GLY~D 26 17.17 95.96 33.75 16.81 96.32 33.09 16.99 96.14 33.42 1 0 28.79 -999 ? O2 SO4 C 377 >LEU~D 27 14.08 95.67 30.02 12.71 94.84 28.55 13.40 95.26 29.29 3 0 23.45 -999 ? O2 SO4 C 377 >LYS~D 28 17.83 97.63 28.45 22.38 99.79 27.07 20.10 98.71 27.76 2 0 31.96 -999 ? O1 SO4 C 377 >PRO~D 29 21.25 95.61 30.33 20.27 95.64 28.31 20.76 95.63 29.32 3 0 30.23 -999 ? O1 SO4 C 377 >TYR~D 30 18.24 91.08 27.92 19.48 89.65 29.96 18.86 90.37 28.94 3 0 27.84 -999 ? O2 SO4 C 377 >LEU~D 31 16.53 96.65 24.05 14.97 96.37 25.51 15.75 96.51 24.78 3 0 24.34 -999 ? O1 SO4 C 377 >LYS.D 32 19.91 95.31 20.86 24.14 94.79 21.86 22.03 95.05 21.36 2 0 31.63 -999 ? O1 SO4 C 377 >GLU.D 33 17.19 96.71 17.28 15.54 96.53 15.97 16.36 96.62 16.63 2 0 23.45 -999 ? O1 SO4 C 377 >VAL^D 34 18.55 100.45 21.95 17.11 100.81 23.51 17.83 100.63 22.73 3 0 27.10 -999 ? O1 SO4 C 377 >GLU^D 35 23.63 103.99 22.04 23.58 106.04 22.56 23.60 105.01 22.30 2 0 34.47 -999 ? O1 SO4 C 377 >SER^D 36 20.72 104.10 25.81 21.34 106.11 27.03 21.03 105.10 26.42 2 0 33.38 -999 ? O1 SO4 C 377 >LEU^D 37 16.84 102.62 27.94 14.80 102.42 28.63 15.82 102.52 28.28 3 0 27.47 -999 ? O4 SO4 C 377 >GLU^D 38 20.10 106.49 30.79 21.71 107.88 30.82 20.90 107.19 30.80 2 0 35.51 -999 ? O4 SO4 C 377 >VAL^D 39 14.82 106.30 33.73 13.59 104.79 34.75 14.20 105.54 34.24 3 0 29.75 -999 ? O4 SO4 C 377 >VAL^D 40 14.81 110.03 34.47 15.16 111.61 33.03 14.99 110.82 33.75 3 0 32.82 -999 ? O4 SO4 C 377 >ALA^D 41 11.88 110.23 36.85 10.90 111.39 36.60 11.39 110.81 36.72 2 0 31.80 -999 ? O4 SO4 C 377 >ARG^D 42 13.09 105.52 39.73 12.45 102.96 38.18 12.77 104.24 38.95 2 0 29.56 -999 ? O4 SO4 C 377 >GLU^D 43 6.26 110.58 40.44 7.20 110.66 38.53 6.73 110.62 39.49 2 0 30.39 -999 ? O4 SO4 C 377 >GLY.D 44 3.94 106.26 41.89 4.52 106.02 41.37 4.23 106.14 41.63 1 0 28.73 -999 ? O4 SO4 C 377 >ALA.D 45 2.55 104.65 38.74 1.03 104.57 38.53 1.79 104.61 38.63 2 0 24.13 -999 ? O4 SO4 C 377 >ARG^D 46 2.12 109.22 35.49 2.32 111.26 33.20 2.22 110.24 34.34 2 0 25.50 -999 ? O4 SO4 C 377 >THR^D 47 8.07 106.54 34.79 9.23 104.76 34.46 8.65 105.65 34.62 2 0 25.93 -999 ? O4 SO4 C 377 >ARG^D 48 9.67 113.06 32.21 9.13 115.11 29.97 9.40 114.08 31.09 2 0 30.47 -999 ? O4 SO4 C 377 >SER^D 49 12.56 107.70 30.52 11.55 105.85 29.30 12.05 106.78 29.91 2 0 25.80 -999 ? O4 SO4 C 377 >ARG^D 50 18.14 111.18 27.71 19.65 110.71 25.08 18.90 110.94 26.39 2 0 33.90 -999 ? O4 SO4 C 377 >TRP^D 51 12.59 105.62 26.12 12.34 101.77 25.37 12.47 103.69 25.74 3 0 24.39 -999 ? O4 SO4 C 377 >VAL^D 52 18.16 106.48 22.21 20.04 107.61 22.15 19.10 107.05 22.18 3 0 31.03 -999 ? O1 SO4 C 377 >ALA^D 53 17.52 103.86 19.54 16.09 103.51 19.20 16.81 103.69 19.37 2 0 26.43 -999 ? O1 SO4 C 377 >VAL^D 54 19.45 103.07 16.38 21.62 102.89 16.45 20.54 102.98 16.41 3 0 30.25 -999 ? O1 SO4 C 377 >ALA^D 55 17.84 102.39 13.03 16.36 102.74 12.87 17.10 102.56 12.95 2 0 26.89 -999 ? O1 SO4 C 377 >MET?D 56 19.93 102.29 9.84 17.15 101.41 7.00 18.54 101.85 8.42 2 0 28.84 -999 ? O1 SO4 C 377 >GLY.D 57 23.06 103.74 11.43 22.38 104.08 11.66 22.72 103.91 11.54 1 0 33.54 -999 ? O1 SO4 C 377 >LYS^D 58 21.65 107.07 12.59 24.41 109.86 9.74 23.03 108.46 11.16 2 0 37.83 -999 ? O1 SO4 C 377 >LYS^D 59 20.16 107.48 16.06 24.23 108.58 20.04 22.19 108.03 18.05 2 0 36.03 -999 ? O1 SO4 C 377 >VAL^D 60 16.58 108.39 17.01 14.87 107.75 15.82 15.73 108.07 16.41 3 0 28.69 -999 ? O1 SO4 C 377 >ARG^D 61 17.08 111.17 23.23 15.70 113.41 24.83 16.39 112.29 24.03 2 0 32.39 -999 ? O4 SO4 C 377 >TRP^D 62 10.60 108.09 22.96 12.86 105.67 20.82 11.73 106.88 21.89 3 0 24.90 -999 ? O4 SO4 C 377 >LEU^D 63 11.51 112.42 26.73 12.72 114.20 26.60 12.11 113.31 26.67 3 0 30.12 -999 ? O4 SO4 C 377 >GLU^D 64 8.00 106.36 26.18 8.54 104.37 25.67 8.27 105.37 25.93 2 0 21.52 -999 ? O4 SO4 C 377 >GLU^D 65 5.87 111.31 30.20 6.40 111.53 32.23 6.14 111.42 31.22 2 0 27.19 -999 ? O4 SO4 C 377 >GLU^D 66 7.22 104.34 31.38 8.75 104.97 30.04 7.98 104.66 30.71 2 0 23.53 -999 ? O4 SO4 C 377 >GLU^D 67 -0.67 104.97 33.39 -2.39 106.22 33.21 -1.53 105.60 33.30 2 0 20.16 -999 ? O4 SO4 C 377 >TRP^D 68 5.32 102.41 34.87 6.18 99.54 32.32 5.75 100.97 33.60 3 0 21.39 -999 ? O4 SO4 C 377 >ASP^D 69 -2.31 99.55 34.78 -4.15 99.14 35.66 -3.23 99.35 35.22 2 0 17.60 -999 ? O4 SO4 C 377 >ASP.D 70 0.68 97.52 39.68 2.52 98.56 39.42 1.60 98.04 39.55 2 0 23.07 -999 ? O4 SO4 C 377 >GLU.D 71 -4.47 97.64 40.60 -6.28 98.27 41.47 -5.37 97.96 41.03 2 0 22.37 -999 ? O4 SO4 C 377 >ASN.D 72 -5.30 95.68 34.74 -6.85 96.44 35.98 -6.07 96.06 35.36 2 0 16.56 -999 ? O4 SO4 C 377 >LEU.D 73 -0.69 92.64 34.19 -0.19 91.45 35.93 -0.44 92.05 35.06 3 0 16.36 -999 ? O2 SO4 C 377 >ARG^D 74 -4.63 96.84 31.22 -5.06 94.44 29.36 -4.85 95.64 30.29 2 0 10.11 -999 ? O4 SO4 C 377 >ASN^D 75 2.54 99.88 30.77 3.58 100.39 28.96 3.06 100.14 29.87 2 0 16.96 -999 ? O4 SO4 C 377 >ARG^D 76 -2.75 104.88 29.76 -4.42 106.92 28.19 -3.59 105.90 28.98 2 0 17.32 -999 ? O4 SO4 C 377 >PHE^D 77 4.43 103.75 25.52 4.40 102.40 23.06 4.41 103.07 24.29 3 0 17.27 -999 ? O4 SO4 C 377 >PHE^D 78 2.40 110.54 26.17 2.59 112.69 27.96 2.49 111.62 27.07 3 0 23.34 -999 ? O4 SO4 C 377 >SER^D 79 6.39 110.75 24.07 8.30 111.38 22.72 7.34 111.07 23.40 2 0 25.53 -999 ? O4 SO4 C 377 >PRO^D 80 6.97 113.85 27.06 6.08 113.70 25.01 6.53 113.77 26.04 3 0 26.88 -999 ? O4 SO4 C 377 >GLU^D 81 10.15 116.18 25.50 11.22 117.72 26.50 10.69 116.95 26.00 2 0 32.79 -999 ? O4 SO4 C 377 >GLY^D 82 11.92 113.98 21.12 11.36 114.45 20.67 11.64 114.22 20.89 1 0 29.75 -999 ? O4 SO4 C 377 >ASP.D 83 13.48 112.15 16.98 15.40 112.90 17.48 14.44 112.52 17.23 2 0 31.55 -999 ? O1 SO4 C 377 >PHE.D 84 9.18 109.16 17.23 10.71 106.87 16.72 9.94 108.02 16.98 3 0 24.27 -999 ? O1 SO4 C 377 >ASP.D 85 5.09 114.27 15.21 6.22 115.41 13.85 5.65 114.84 14.53 2 0 28.11 -999 ? O4 SO4 C 377 >ARG^D 86 0.21 111.51 17.28 -2.18 109.67 17.86 -0.99 110.59 17.57 2 0 18.70 -999 ? O4 SO4 C 377 >TYR^D 87 7.44 106.65 20.17 8.77 104.19 20.41 8.11 105.42 20.29 3 0 21.07 -999 ? O4 SO4 C 377 >GLU^D 88 0.58 107.21 20.97 -0.68 108.91 20.98 -0.05 108.06 20.97 2 0 18.43 -999 ? O4 SO4 C 377 >GLY^D 89 0.99 102.85 22.70 1.20 103.16 23.43 1.10 103.00 23.07 1 0 14.40 -999 ? O4 SO4 C 377 >THR^D 90 0.41 100.07 25.16 -1.69 99.93 24.62 -0.64 100.00 24.89 2 0 11.17 -999 ? O4 SO4 C 377 >TRP^D 91 4.70 98.93 26.39 7.78 96.55 25.86 6.24 97.74 26.12 3 0 16.68 -999 ? O4 SO4 C 377 >VAL^D 92 -0.37 94.42 27.77 -2.06 94.66 26.41 -1.21 94.54 27.09 3 0 10.23 -999 ? O4 SO4 C 377 >PHE^D 93 2.42 92.23 30.36 4.37 94.18 29.87 3.40 93.20 30.11 3 0 15.01 -999 ? O2 SO4 C 377 >LEU^D 94 -3.00 88.37 27.59 -4.13 89.99 26.77 -3.57 89.18 27.18 3 0 7.83 -999 ? O2 SO4 C 377 >PRO^D 95 -4.41 85.82 31.69 -2.49 85.75 30.54 -3.45 85.79 31.12 3 0 12.10 -999 ? O2 SO4 C 377 >GLU^D 96 -1.84 83.50 26.08 -2.04 82.52 24.25 -1.94 83.01 25.17 2 0 9.98 -999 ? O2 SO4 C 377 >GLY.D 97 -1.90 78.72 29.66 -1.69 79.49 29.96 -1.80 79.11 29.81 1 0 15.52 -999 ? O2 SO4 C 377 >GLU.D 98 1.68 76.31 32.56 3.17 75.29 33.65 2.42 75.80 33.10 2 0 22.41 -999 ? O2 SO4 C 377 >GLY^D 99 2.59 81.88 30.68 1.83 81.89 30.50 2.21 81.89 30.59 1 0 16.50 -999 ? O2 SO4 C 377 >THR^D 100 2.13 85.24 29.02 2.71 86.90 30.26 2.42 86.07 29.64 2 0 14.53 -999 ? O2 SO4 C 377 >ARG^D 101 -0.23 86.26 22.53 0.90 83.59 21.56 0.34 84.93 22.05 2 0 10.69 -999 ? O2 SO4 C 377 >VAL^D 102 2.60 89.95 25.46 4.43 90.56 26.44 3.51 90.25 25.95 3 0 12.44 -999 ? O2 SO4 C 377 >VAL^D 103 1.01 92.49 23.12 -0.98 92.13 22.30 0.02 92.31 22.71 3 0 8.36 -999 ? O2 SO4 C 377 >LEU^D 104 4.36 95.53 22.00 5.53 97.33 21.94 4.95 96.43 21.97 3 0 13.72 -999 ? O1 SO4 C 377 >THR^D 105 0.99 98.34 20.19 -1.12 98.13 19.92 -0.07 98.23 20.06 2 0 9.31 -999 ? O4 SO4 C 377 >LEU^D 106 4.25 101.18 18.55 5.86 102.63 18.48 5.05 101.91 18.51 3 0 16.46 -999 ? O1 SO4 C 377 >THR^D 107 1.29 104.46 17.06 -0.76 105.14 16.86 0.26 104.80 16.96 2 0 15.35 -999 ? O4 SO4 C 377 >TYR^D 108 5.37 105.33 14.23 5.37 104.02 11.77 5.37 104.67 13.00 3 0 19.44 -999 ? O1 SO4 C 377 >GLU^D 109 1.99 110.26 13.17 0.37 111.37 13.94 1.18 110.81 13.56 2 0 21.95 -999 ? O4 SO4 C 377 >LEU.D 110 8.79 109.59 11.93 10.91 109.93 12.07 9.85 109.76 12.00 3 0 26.25 -999 ? O1 SO4 C 377 >THR.D 111 8.02 113.83 9.89 7.10 115.53 10.87 7.56 114.68 10.38 2 0 29.46 -999 ? O4 SO4 C 377 >ILE.D 112 10.99 112.12 6.70 11.57 110.85 6.67 11.28 111.49 6.68 3 0 30.09 -999 ? O1 SO4 C 377 >PRO.D 113 12.81 117.27 7.11 11.64 116.02 5.65 12.23 116.64 6.38 3 0 34.47 -999 ? O1 SO4 C 377 >ILE.D 114 13.32 116.42 1.05 14.54 116.94 0.25 13.93 116.68 0.65 3 0 37.82 -999 ? O1 SO4 C 377 >PHE~D 115 12.61 112.17 1.28 15.14 112.71 0.16 13.88 112.44 0.72 3 0 34.99 -999 ? O1 SO4 C 377 >GLY~D 116 7.32 113.65 3.82 7.82 113.00 3.64 7.57 113.33 3.73 1 0 30.76 -999 ? O1 SO4 C 377 >GLY~D 117 5.52 110.33 4.08 5.88 110.57 3.39 5.70 110.45 3.74 1 0 27.36 -999 ? O1 SO4 C 377 >LEU~D 118 7.97 110.06 -0.11 7.16 111.37 -1.63 7.56 110.71 -0.87 3 0 31.41 -999 ? O1 SO4 C 377 >LEU~D 119 10.63 107.39 3.60 12.52 107.94 2.71 11.57 107.67 3.16 3 0 29.46 -999 ? O1 SO4 C 377 >ARG~D 120 2.48 105.86 5.66 0.94 108.18 6.94 1.71 107.02 6.30 2 0 22.38 -999 ? O1 SO4 C 377 >LYS~D 121 6.43 102.00 4.20 2.38 103.76 2.84 4.41 102.88 3.52 2 0 22.43 -999 ? O1 SO4 C 377 >LEU~D 122 11.23 102.66 4.37 13.18 101.80 4.01 12.20 102.23 4.19 3 0 26.59 -999 ? O1 SO4 C 377 >VAL~D 123 9.63 103.69 8.42 9.31 105.74 9.16 9.47 104.71 8.79 3 0 23.70 -999 ? O1 SO4 C 377 >GLN~D 124 4.48 101.65 8.39 2.70 100.50 8.50 3.59 101.08 8.44 2 0 17.03 -999 ? O1 SO4 C 377 >LYS~D 125 9.14 98.15 8.41 10.91 96.69 3.05 10.03 97.42 5.73 2 0 24.42 -999 ? O1 SO4 C 377 >LEU~D 126 12.28 101.04 10.62 13.94 101.29 9.23 13.11 101.17 9.93 3 0 24.25 -999 ? O1 SO4 C 377 >MET?D 127 8.97 100.30 13.57 9.33 103.41 14.90 9.15 101.85 14.24 2 0 21.01 -999 ? O1 SO4 C 377 >GLN~D 128 5.95 96.18 11.50 4.69 95.20 12.90 5.32 95.69 12.20 2 0 13.74 -999 ? O1 SO4 C 377 >GLU~D 129 12.26 94.80 11.56 13.08 95.72 9.85 12.67 95.26 10.70 2 0 22.47 -999 ? O1 SO4 C 377 >ASN~D 130 10.99 99.34 16.75 10.88 100.16 18.74 10.94 99.75 17.75 2 0 20.25 -999 ? O1 SO4 C 377 >VAL~D 131 8.43 96.48 18.64 6.58 97.13 17.65 7.50 96.80 18.14 3 0 15.76 -999 ? O1 SO4 C 377 >GLU~D 132 7.98 92.18 15.50 8.15 91.65 13.46 8.06 91.91 14.48 2 0 16.04 -999 ? O1 SO4 C 377 >SER~D 133 12.81 93.15 18.81 15.11 93.95 18.88 13.96 93.55 18.84 2 0 22.39 -999 ? O1 SO4 C 377 >LEU~D 134 10.66 95.86 22.30 11.23 97.96 22.34 10.94 96.91 22.32 3 0 19.40 -999 ? O1 SO4 C 377 >LEU~D 135 8.24 91.18 22.08 6.35 92.16 22.55 7.30 91.67 22.31 3 0 14.87 -999 ? O1 SO4 C 377 >LYS~D 136 12.45 89.40 21.75 16.02 87.85 17.71 14.24 88.62 19.73 2 0 23.27 -999 ? O1 SO4 C 377 >GLY~D 137 14.49 91.28 24.32 13.76 90.92 24.42 14.12 91.10 24.37 1 0 22.32 -999 ? O1 SO4 C 377 >LEU~D 138 10.42 91.45 27.00 9.18 91.52 28.78 9.80 91.48 27.89 3 0 19.03 -999 ? O2 SO4 C 377 >GLU~D 139 11.10 85.05 25.20 10.51 84.28 23.31 10.80 84.66 24.26 2 0 19.24 -999 ? O2 SO4 C 377 >GLU~D 140 17.10 87.21 24.85 18.97 88.07 24.26 18.04 87.64 24.56 2 0 26.78 -999 ? O1 SO4 C 377 >ARG~D 141 15.37 91.68 32.59 16.36 91.34 35.48 15.86 91.51 34.04 2 0 28.34 -999 ? O2 SO4 C 377 >VAL~D 142 12.75 86.67 31.56 10.58 86.57 31.41 11.67 86.62 31.48 3 0 22.47 -999 ? O2 SO4 C 377 >LEU~D 143 15.44 83.32 29.34 16.24 81.38 28.86 15.84 82.35 29.10 3 0 26.14 -999 ? O2 SO4 C 377 >ALA~D 144 17.94 84.95 32.58 18.66 86.25 32.27 18.30 85.60 32.42 2 0 29.06 -999 ? O2 SO4 C 377 >ALA~D 145 15.73 85.75 35.57 14.82 86.94 35.55 15.27 86.35 35.56 2 0 27.20 -999 ? O2 SO4 C 377 >SER~D 146 13.46 82.71 35.94 11.69 83.16 34.33 12.57 82.94 35.13 2 0 24.70 -999 ? O2 SO4 C 377 >SER~D 147 15.63 79.65 36.36 15.75 77.20 36.43 15.69 78.43 36.40 2 0 31.02 -999 ? O2 SO4 C 377