REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 15-JUN-06 2DRV COMPND UPF0130 PROTEIN PH1069; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; SOURCE 3 ORGANISM_TAXID: 70601; SOURCE 4 STRAIN: OT3; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 CODONPLUS(DE3)-RIL; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR N.K.LOKANATH,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS AUTHOR 2 INITIATIVE (RSGI) HET MSE A 5 8 HET MSE A 20 8 HET MSE A 61 8 HET MSE A 63 8 HET MSE A 153 8 HET MSE A 181 8 HET MSE B 1 8 HET MSE B 5 8 HET MSE B 20 8 HET MSE B 61 8 HET MSE B 63 8 HET MSE B 153 8 HET MSE B 181 8 HET SO4 A1201 5 SITE 1 AC1 8 ILE A 36 PRO A 37 LYS A 40 HOH A1302 >LEU.A 2 17.37 4.46 10.56 17.65 3.37 8.72 17.51 3.91 9.64 3 0 33.55 -999 ? O3 SO4 A1201 >LEU~A 3 15.43 9.45 12.90 17.01 10.52 13.93 16.22 9.98 13.42 3 0 33.90 -999 ? O3 SO4 A1201 >TYR~A 4 11.39 4.58 14.82 11.88 1.85 15.18 11.63 3.21 15.00 3 0 33.55 -999 ? O3 SO4 A1201 >MET?A 5 10.26 10.28 13.50 9.21 11.68 17.39 9.74 10.98 15.44 2 0 32.61 -999 ? O3 SO4 A1201 >ARG~A 6 12.83 14.35 11.24 12.22 17.31 11.77 12.52 15.83 11.51 2 0 29.88 -999 ? O2 SO4 A1201 >PHE~A 7 10.07 6.65 6.99 9.93 4.58 5.12 10.00 5.62 6.06 3 0 25.39 -999 ? O3 SO4 A1201 >THR.A 8 12.13 10.33 4.96 10.94 10.52 3.16 11.54 10.43 4.06 2 0 23.16 -999 ? O3 SO4 A1201 >GLU.A 9 16.73 10.68 4.62 18.22 10.01 5.93 17.47 10.35 5.28 2 0 30.73 -999 ? O3 SO4 A1201 >ASN~A 10 15.57 16.77 3.62 17.55 16.88 4.40 16.56 16.82 4.01 2 0 29.16 -999 ? O2 SO4 A1201 >PHE~A 11 8.44 15.04 4.94 5.83 14.49 4.08 7.14 14.76 4.51 3 0 21.02 -999 ? O3 SO4 A1201 >GLU~A 12 9.48 21.91 4.31 10.28 23.65 5.22 9.88 22.78 4.76 2 0 25.00 -999 ? O2 SO4 A1201 >ARG~A 13 15.77 21.31 0.04 13.96 23.68 -0.66 14.86 22.49 -0.31 2 0 24.79 -999 ? O2 SO4 A1201 >ALA~A 14 11.76 16.54 -0.56 11.90 15.20 0.16 11.83 15.87 -0.20 2 0 22.15 -999 ? O2 SO4 A1201 >LYS~A 15 8.02 17.19 -0.73 2.20 16.58 1.47 5.11 16.89 0.37 2 0 15.54 -999 ? O2 SO4 A1201 >LYS~A 16 8.55 20.64 -2.20 8.53 25.06 -0.10 8.54 22.85 -1.15 2 0 21.16 -999 ? O2 SO4 A1201 >GLU~A 17 13.10 19.47 -3.98 15.00 18.60 -3.71 14.05 19.04 -3.85 2 0 23.57 -999 ? O2 SO4 A1201 >ALA~A 18 8.34 16.31 -5.53 7.91 15.30 -4.47 8.13 15.81 -5.00 2 0 16.51 -999 ? O2 SO4 A1201 >LEU~A 19 4.83 19.63 -4.89 3.40 19.05 -3.37 4.12 19.34 -4.13 3 0 13.66 -999 ? O2 SO4 A1201 >MET?A 20 7.40 20.74 -8.42 10.43 23.27 -6.68 8.91 22.01 -7.55 2 0 19.63 -999 ? O2 SO4 A1201 >SER~A 21 8.23 17.65 -10.45 10.33 16.89 -9.49 9.28 17.27 -9.97 2 0 17.72 -999 ? O2 SO4 A1201 >LEU~A 22 3.75 16.20 -9.22 1.96 15.00 -9.30 2.86 15.60 -9.26 3 0 10.30 -999 ? O2 SO4 A1201 >GLU~A 23 3.10 21.66 -9.80 1.26 22.61 -10.23 2.18 22.14 -10.02 2 0 10.86 -999 ? O2 SO4 A1201 >ILE~A 24 7.29 19.45 -14.68 8.62 19.90 -14.93 7.96 19.68 -14.81 3 0 16.23 -999 ? O2 SO4 A1201 >ALA~A 25 4.64 16.05 -15.39 4.77 14.89 -14.41 4.70 15.47 -14.90 2 0 12.30 -999 ? O1 SO4 A1201 >LEU~A 26 0.22 17.62 -14.06 -0.73 16.51 -12.47 -0.25 17.07 -13.27 3 0 7.57 -999 ? O2 SO4 A1201 >ARG~A 27 4.59 22.69 -18.28 6.03 22.83 -15.49 5.31 22.76 -16.89 2 0 15.73 -999 ? O2 SO4 A1201 >LYS~A 28 3.32 17.98 -20.20 9.33 19.30 -21.40 6.32 18.64 -20.80 2 0 19.42 -999 ? O1 SO4 A1201 >GLY.A 29 0.89 15.12 -19.71 1.70 15.10 -19.51 1.29 15.11 -19.61 1 0 10.84 -999 ? O1 SO4 A1201 >GLU.A 30 5.90 14.39 -19.10 7.79 14.97 -18.34 6.85 14.68 -18.72 2 0 16.21 -999 ? O1 SO4 A1201 >VAL.A 31 1.57 11.69 -15.86 1.10 12.58 -13.93 1.33 12.13 -14.90 3 0 9.34 -999 ? O1 SO4 A1201 >ASP~A 32 -0.05 7.14 -15.91 1.98 6.72 -16.28 0.97 6.93 -16.09 2 0 12.76 -999 ? O1 SO4 A1201 >GLU~A 33 -4.54 10.95 -18.39 -2.92 10.29 -19.59 -3.73 10.62 -18.99 2 0 9.24 -999 ? O1 SO4 A1201 >ASP~A 34 -4.73 5.12 -14.85 -5.97 4.51 -16.45 -5.35 4.82 -15.65 2 0 10.84 -999 ? O1 SO4 A1201 >ILE~A 35 -1.51 6.89 -11.12 -0.25 6.46 -11.58 -0.88 6.67 -11.35 3 0 9.57 -999 ? O3 SO4 A1201 >ILE~A 36 -4.10 12.06 -12.32 -3.98 13.19 -13.26 -4.04 12.63 -12.79 3 0 -3.91 -999 ? O1 SO4 A1201s >PRO~A 37 -7.70 10.26 -10.55 -5.97 10.86 -9.29 -6.84 10.56 -9.92 3 0 -3.16 -999 ? O3 SO4 A1201s >LEU~A 38 -3.91 7.32 -6.58 -3.45 5.91 -5.00 -3.68 6.62 -5.79 3 0 9.26 -999 ? O3 SO4 A1201 >LEU~A 39 -0.53 11.34 -7.83 0.91 10.06 -8.79 0.19 10.70 -8.31 3 0 8.48 -999 ? O3 SO4 A1201 >LYS~A 40 -3.27 14.07 -5.75 -5.00 17.52 -10.74 -4.13 15.80 -8.25 2 0 -2.79 -999 ? O2 SO4 A1201s >LYS~A 41 -4.97 12.43 -2.78 -8.76 12.88 1.02 -6.86 12.65 -0.88 2 0 11.68 -999 ? O3 SO4 A1201 >ILE~A 42 -0.71 10.13 -2.01 0.01 8.88 -2.04 -0.35 9.50 -2.03 3 0 11.84 -999 ? O3 SO4 A1201 >ASN~A 43 0.45 15.17 -2.96 2.08 14.19 -3.92 1.27 14.68 -3.44 2 0 11.64 -999 ? O3 SO4 A1201 >SER~A 44 -2.95 16.14 0.05 -5.02 14.85 0.07 -3.98 15.50 0.06 2 0 10.99 -999 ? O3 SO4 A1201 >ILE~A 45 -2.12 12.70 3.27 -2.74 11.43 3.67 -2.43 12.07 3.47 3 0 14.99 -999 ? O3 SO4 A1201 >GLU.A 46 1.16 17.50 7.34 0.62 18.57 9.07 0.89 18.03 8.20 2 0 21.55 -999 ? O2 SO4 A1201 >ASN.A 47 2.35 12.35 7.38 2.03 13.41 9.21 2.19 12.88 8.29 2 0 21.94 -999 ? O3 SO4 A1201 >TYR^A 48 1.77 9.88 3.31 1.03 8.01 5.25 1.40 8.94 4.28 3 0 17.91 -999 ? O3 SO4 A1201 >PHE^A 49 6.79 13.53 -0.59 9.44 12.71 -0.20 8.12 13.12 -0.40 3 0 18.61 -999 ? O3 SO4 A1201 >THR^A 50 4.77 10.99 -4.11 2.79 11.09 -4.98 3.78 11.04 -4.54 2 0 11.94 -999 ? O3 SO4 A1201 >THR.A 51 7.84 10.76 -6.35 9.36 10.23 -4.89 8.60 10.49 -5.62 2 0 18.06 -999 ? O3 SO4 A1201 >SER.A 52 8.77 8.80 -9.48 10.66 7.57 -8.59 9.72 8.18 -9.03 2 0 19.19 -999 ? O3 SO4 A1201 >SER.A 53 5.53 6.85 -9.99 4.89 7.45 -7.73 5.21 7.15 -8.86 2 0 14.08 -999 ? O3 SO4 A1201 >CYH.A 54 3.64 5.26 -12.89 5.45 3.15 -13.04 4.55 4.21 -12.96 2 0 16.78 -999 ? O3 SO4 A1201 >SER.A 55 0.42 3.51 -13.89 -0.35 4.23 -16.08 0.04 3.87 -14.98 2 0 12.97 -999 ? O3 SO4 A1201 >GLY.A 56 0.31 -0.03 -15.22 0.33 0.72 -15.63 0.32 0.34 -15.42 1 0 16.35 -999 ? O3 SO4 A1201 >ARG^A 57 5.54 0.77 -19.08 7.82 -1.05 -18.12 6.68 -0.14 -18.60 2 0 22.46 -999 ? O3 SO4 A1201 >ILE^A 58 0.96 -3.27 -22.33 -0.12 -4.10 -22.71 0.42 -3.68 -22.52 3 0 22.16 -999 ? O1 SO4 A1201 >SER^A 59 5.46 -3.17 -23.44 6.29 -1.43 -21.95 5.88 -2.30 -22.69 2 0 23.01 -999 ? O1 SO4 A1201 >VAL^A 60 7.30 -5.05 -26.17 6.39 -5.77 -28.02 6.84 -5.41 -27.10 3 0 28.45 -999 ? O1 SO4 A1201 >MET?A 61 11.07 -5.05 -25.75 12.71 -6.49 -22.78 11.89 -5.77 -24.26 2 0 30.83 -999 ? O1 SO4 A1201 >GLU^A 62 14.94 -5.61 -28.76 15.50 -5.70 -30.81 15.22 -5.65 -29.79 2 0 35.54 -999 ? O1 SO4 A1201 >MET?A 63 17.28 -7.48 -24.52 16.74 -8.15 -20.30 17.01 -7.81 -22.41 2 0 33.94 -999 ? O3 SO4 A1201 >PRO^A 64 21.50 -7.27 -25.40 20.05 -8.90 -24.70 20.77 -8.08 -25.05 3 0 38.22 -999 ? O1 SO4 A1201 >HIS^A 65 22.93 -11.29 -22.17 24.44 -9.86 -22.22 23.69 -10.57 -22.19 3 0 41.09 -999 ? O3 SO4 A1201 >VAL^A 70 23.19 -5.32 -21.04 24.22 -6.02 -22.82 23.70 -5.67 -21.93 3 0 38.25 -999 ? O1 SO4 A1201 >ASN^A 71 21.44 -1.45 -22.43 20.71 0.16 -21.25 21.07 -0.65 -21.84 2 0 32.74 -999 ? O1 SO4 A1201 >ALA^A 72 17.32 -3.54 -23.68 16.11 -3.99 -22.88 16.72 -3.77 -23.28 2 0 31.65 -999 ? O1 SO4 A1201 >LYS^A 73 15.52 -1.70 -26.46 15.79 -0.59 -32.69 15.66 -1.14 -29.57 2 0 34.15 -999 ? O1 SO4 A1201 >TRP^A 74 9.99 -0.84 -23.32 13.30 -1.10 -21.22 11.64 -0.97 -22.27 3 0 26.38 -999 ? O1 SO4 A1201 >LEU^A 75 9.87 -2.91 -29.97 11.66 -3.90 -30.70 10.77 -3.41 -30.34 3 0 31.05 -999 ? O1 SO4 A1201 >GLY^A 76 6.47 -0.52 -28.04 7.01 -0.67 -27.38 6.74 -0.59 -27.71 1 0 25.59 -999 ? O1 SO4 A1201 >LYS^A 77 5.18 1.06 -24.83 9.57 4.19 -22.47 7.37 2.63 -23.65 2 0 22.16 -999 ? O1 SO4 A1201 >TRP^A 78 0.79 1.62 -27.02 2.86 -1.63 -27.82 1.82 0.00 -27.42 3 0 22.66 -999 ? O1 SO4 A1201 >HIS^A 79 1.80 4.21 -19.49 3.75 4.08 -18.78 2.78 4.14 -19.13 3 0 15.93 -999 ? O1 SO4 A1201 >ARG^A 80 -4.24 2.95 -24.44 -3.22 2.34 -27.21 -3.73 2.64 -25.82 2 0 19.41 -999 ? O1 SO4 A1201 >GLU^A 81 -7.53 -1.89 -21.56 -9.59 -2.36 -21.71 -8.56 -2.12 -21.64 2 0 19.30 -999 ? O1 SO4 A1201 >VAL^A 82 -3.69 -2.05 -26.16 -1.78 -2.88 -25.51 -2.74 -2.47 -25.83 3 0 22.00 -999 ? O1 SO4 A1201 >SER^A 83 -4.87 -3.27 -29.54 -4.31 -1.32 -30.89 -4.59 -2.30 -30.21 2 0 24.33 -999 ? O1 SO4 A1201 >LEU^A 84 -4.45 -7.39 -32.05 -3.82 -9.38 -32.62 -4.13 -8.38 -32.33 3 0 30.37 -999 ? O1 SO4 A1201 >TYR^A 85 -4.24 -4.73 -35.75 -6.33 -6.54 -36.10 -5.28 -5.63 -35.92 3 0 30.83 -999 ? O1 SO4 A1201 >GLU^A 86 -1.40 -1.35 -30.43 -2.24 0.29 -29.41 -1.82 -0.53 -29.92 2 0 22.56 -999 ? O1 SO4 A1201 >VAL^A 87 1.56 -4.84 -30.67 1.04 -6.01 -28.92 1.30 -5.42 -29.79 3 0 27.69 -999 ? O1 SO4 A1201 >LEU^A 88 1.02 -7.12 -34.95 0.07 -9.04 -35.14 0.55 -8.08 -35.04 3 0 32.78 -999 ? O1 SO4 A1201 >GLU^A 89 3.99 -1.37 -36.49 4.64 -2.23 -38.31 4.31 -1.80 -37.40 2 0 32.88 -999 ? O1 SO4 A1201 >ALA^A 90 6.07 -3.41 -32.44 5.60 -3.21 -31.01 5.84 -3.31 -31.73 2 0 28.63 -999 ? O1 SO4 A1201 >ILE^A 91 6.05 -8.27 -32.62 5.59 -9.48 -31.99 5.82 -8.88 -32.30 3 0 33.29 -999 ? O1 SO4 A1201 >LYS^A 92 8.00 -6.70 -36.39 5.60 -4.35 -39.18 6.80 -5.53 -37.79 2 0 35.03 -999 ? O1 SO4 A1201 >LYS^A 93 10.65 -4.28 -35.16 9.55 1.02 -32.78 10.10 -1.63 -33.97 2 0 29.55 -999 ? O1 SO4 A1201 >HIS^A 94 12.67 -9.38 -32.20 14.08 -10.67 -31.33 13.37 -10.03 -31.77 3 0 37.42 -999 ? O1 SO4 A1201 >ARG^A 95 15.64 -6.46 -37.31 14.27 -6.47 -40.05 14.95 -6.46 -38.68 2 0 40.73 -999 ? O1 SO4 A1201 >SER^A 96 18.12 -9.25 -31.85 19.57 -7.38 -31.31 18.84 -8.31 -31.58 2 0 39.44 -999 ? O1 SO4 A1201 >GLY^A 97 18.22 -10.76 -28.39 17.67 -10.95 -28.95 17.95 -10.85 -28.67 1 0 39.30 -999 ? O1 SO4 A1201 >GLN^A 98 16.57 -13.27 -24.62 16.70 -13.67 -22.53 16.63 -13.47 -23.58 2 0 38.33 -999 ? O3 SO4 A1201 >LEU^A 99 11.23 -10.87 -28.78 9.85 -9.53 -29.78 10.54 -10.20 -29.28 3 0 34.79 -999 ? O1 SO4 A1201 >TRP^A 100 12.55 -10.63 -23.06 11.45 -13.68 -20.83 12.00 -12.16 -21.94 3 0 34.22 -999 ? O3 SO4 A1201 >PHE^A 101 3.38 -8.99 -24.45 0.90 -7.75 -24.05 2.14 -8.37 -24.25 3 0 27.41 -999 ? O1 SO4 A1201 >LEU^A 102 6.88 -6.52 -20.17 8.90 -7.26 -20.07 7.89 -6.89 -20.12 3 0 27.31 -999 ? O3 SO4 A1201 >VAL^A 103 2.83 -6.18 -18.35 0.80 -6.94 -18.50 1.81 -6.56 -18.42 3 0 23.52 -999 ? O3 SO4 A1201 >ARG^A 104 6.87 -4.61 -14.97 8.05 -7.04 -16.44 7.46 -5.82 -15.71 2 0 26.46 -999 ? O3 SO4 A1201 >SER^A 105 1.64 -3.08 -12.38 1.23 -2.97 -9.99 1.43 -3.02 -11.18 2 0 18.71 -999 ? O3 SO4 A1201 >PRO^A 106 -0.87 0.00 -10.56 1.15 -0.15 -11.51 0.14 -0.07 -11.03 3 0 15.64 -999 ? O3 SO4 A1201 >ILE^A 107 5.56 1.07 -9.52 6.71 0.21 -9.49 6.14 0.64 -9.51 3 0 18.80 -999 ? O3 SO4 A1201 >LEU^A 108 2.84 4.86 -5.97 0.78 4.93 -6.60 1.81 4.90 -6.29 3 0 13.41 -999 ? O3 SO4 A1201 >HIS^A 109 8.94 4.76 -5.75 9.69 3.14 -6.86 9.32 3.95 -6.30 3 0 19.81 -999 ? O3 SO4 A1201 >VAL^A 110 5.84 7.59 -1.39 3.68 7.48 -1.01 4.76 7.53 -1.20 3 0 16.55 -999 ? O3 SO4 A1201 >GLY^A 111 7.83 9.60 1.12 6.96 9.45 1.15 7.40 9.52 1.13 1 0 19.65 -999 ? O3 SO4 A1201 >ALA^A 112 6.60 9.59 4.72 6.14 8.19 5.12 6.37 8.89 4.92 2 0 21.45 -999 ? O3 SO4 A1201 >LYS^A 113 7.32 11.68 7.80 4.84 17.36 8.80 6.08 14.52 8.30 2 0 23.10 -999 ? O2 SO4 A1201 >THR^A 114 7.53 8.82 10.32 6.05 9.51 11.73 6.79 9.17 11.03 2 0 26.39 -999 ? O3 SO4 A1201 >LEU^A 115 8.76 4.27 11.42 9.58 2.32 10.97 9.17 3.29 11.19 3 0 29.26 -999 ? O3 SO4 A1201 >GLU^A 116 2.18 5.52 12.98 1.34 6.60 14.59 1.76 6.06 13.78 2 0 27.56 -999 ? O3 SO4 A1201 >ASP^A 117 3.53 8.16 8.26 2.95 9.65 9.64 3.24 8.91 8.95 2 0 23.07 -999 ? O3 SO4 A1201 >ALA^A 118 5.06 4.44 6.39 6.58 4.23 6.40 5.82 4.33 6.39 2 0 23.93 -999 ? O3 SO4 A1201 >VAL^A 119 3.76 1.24 7.98 4.45 -0.04 9.61 4.10 0.60 8.80 3 0 26.03 -999 ? O3 SO4 A1201 >LYS^A 120 0.14 2.45 8.03 -2.36 5.61 12.89 -1.11 4.03 10.46 2 0 25.30 -999 ? O3 SO4 A1201 >LEU^A 121 1.26 4.23 3.65 0.88 4.98 1.65 1.07 4.61 2.65 3 0 18.12 -999 ? O3 SO4 A1201 >VAL^A 122 1.94 -0.19 3.49 3.90 -1.16 3.60 2.92 -0.67 3.54 3 0 22.59 -999 ? O3 SO4 A1201 >ASN^A 123 -1.01 -1.88 6.98 0.55 -2.68 8.19 -0.23 -2.28 7.59 2 0 26.10 -999 ? O3 SO4 A1201 >LEU^A 124 -3.73 1.56 3.92 -5.63 2.54 3.61 -4.68 2.05 3.77 3 0 18.62 -999 ? O3 SO4 A1201 >ALA^A 125 -2.09 -0.53 0.32 -0.69 -0.10 -0.15 -1.39 -0.31 0.09 2 0 18.49 -999 ? O3 SO4 A1201 >VAL^A 126 -1.82 -4.28 0.94 -0.40 -5.62 1.92 -1.11 -4.95 1.43 3 0 22.98 -999 ? O3 SO4 A1201 >SER^A 127 -5.43 -4.34 2.18 -6.24 -2.22 3.10 -5.84 -3.28 2.64 2 0 20.94 -999 ? O3 SO4 A1201 >CYH^A 128 -6.51 -2.75 -1.11 -7.24 -0.23 -0.19 -6.88 -1.49 -0.65 2 0 17.29 -999 ? O3 SO4 A1201 >GLY^A 129 -4.81 -5.30 -3.34 -4.31 -4.82 -3.01 -4.56 -5.06 -3.18 1 0 20.40 -999 ? O3 SO4 A1201 >PHE^A 130 -1.73 -1.66 -4.61 -3.32 -0.24 -6.43 -2.52 -0.95 -5.52 3 0 16.16 -999 ? O3 SO4 A1201 >LYS^A 131 0.26 -7.05 -2.10 -4.25 -8.51 0.29 -2.00 -7.78 -0.90 2 0 24.83 -999 ? O3 SO4 A1201 >TYR^A 132 4.85 -7.91 -4.56 5.58 -10.58 -4.95 5.22 -9.25 -4.76 3 0 26.76 -999 ? O3 SO4 A1201 >SER^A 133 3.78 -2.88 -1.14 1.66 -1.90 -1.72 2.72 -2.39 -1.43 2 0 20.03 -999 ? O3 SO4 A1201 >ASN^A 134 7.82 -3.38 0.50 8.55 -2.67 -1.39 8.19 -3.02 -0.44 2 0 24.60 -999 ? O3 SO4 A1201 >ILE^A 135 9.60 -0.06 4.15 9.55 0.68 5.37 9.58 0.31 4.76 3 0 26.48 -999 ? O3 SO4 A1201 >LYS^A 136 12.29 0.25 0.22 13.82 -0.75 -5.13 13.06 -0.25 -2.45 2 0 26.23 -999 ? O3 SO4 A1201 >SER^A 137 15.89 1.18 0.98 18.06 0.82 2.02 16.97 1.00 1.50 2 0 31.18 -999 ? O3 SO4 A1201 >ILE^A 138 16.34 4.08 -2.55 14.92 4.22 -2.93 15.63 4.15 -2.74 3 0 26.14 -999 ? O3 SO4 A1201 >LEU^A 143 13.45 4.61 4.60 14.42 3.14 5.85 13.94 3.87 5.22 3 0 28.31 -999 ? O3 SO4 A1201 >ILE^A 144 11.01 5.62 -0.36 10.58 6.14 -0.83 10.80 5.88 -0.59 3 0 22.18 -999 ? O3 SO4 A1201 >VAL^A 145 7.34 3.38 0.74 5.50 3.36 1.94 6.42 3.37 1.34 3 0 20.95 -999 ? O3 SO4 A1201 >GLU^A 146 7.59 0.21 -4.49 9.20 -0.88 -5.28 8.40 -0.33 -4.89 2 0 22.69 -999 ? O3 SO4 A1201 >ILE^A 147 2.04 1.59 -3.53 0.84 2.16 -2.94 1.44 1.88 -3.23 3 0 16.44 -999 ? O3 SO4 A1201 >ARG^A 148 5.93 -4.02 -7.94 8.88 -3.33 -8.36 7.40 -3.68 -8.15 2 0 23.62 -999 ? O3 SO4 A1201 >SER^A 149 0.49 -5.00 -7.16 -1.79 -5.53 -7.85 -0.65 -5.26 -7.51 2 0 20.12 -999 ? O3 SO4 A1201 >THR^A 150 1.00 -8.59 -8.37 0.05 -9.63 -6.73 0.53 -9.11 -7.55 2 0 24.70 -999 ? O3 SO4 A1201 >GLU^A 151 -3.00 -8.59 -11.40 -2.77 -7.67 -9.51 -2.89 -8.13 -10.46 2 0 21.80 -999 ? O3 SO4 A1201 >ARG^A 152 6.75 -8.74 -12.90 9.78 -9.19 -13.01 8.27 -8.96 -12.96 2 0 28.67 -999 ? O3 SO4 A1201 >MET?A 153 3.52 -10.63 -16.91 0.67 -11.95 -19.91 2.09 -11.29 -18.41 2 0 28.38 -999 ? O3 SO4 A1201 >ASP^A 154 7.93 -11.73 -17.86 8.27 -10.08 -16.57 8.10 -10.91 -17.21 2 0 29.04 -999 ? O3 SO4 A1201 >VAL^A 155 5.95 -13.48 -21.97 3.87 -13.78 -22.58 4.91 -13.63 -22.28 3 0 32.11 -999 ? O3 SO4 A1201 >LEU^A 156 9.68 -15.95 -23.92 11.63 -16.34 -24.76 10.65 -16.14 -24.34 3 0 37.44 -999 ? O3 SO4 A1201 >LEU^A 157 7.14 -12.75 -28.21 5.25 -12.03 -27.50 6.19 -12.39 -27.86 3 0 33.79 -999 ? O1 SO4 A1201 >GLY^A 158 10.90 -14.75 -29.80 11.15 -14.44 -29.08 11.03 -14.60 -29.44 1 0 38.57 -999 ? O1 SO4 A1201 >GLU^A 159 14.97 -16.01 -27.99 15.59 -17.90 -27.30 15.28 -16.96 -27.64 2 0 42.39 -999 ? O1 SO4 A1201 >ASN^A 160 18.37 -14.00 -32.58 19.61 -14.09 -30.85 18.99 -14.05 -31.72 2 0 43.37 -999 ? O1 SO4 A1201 >GLY^A 161 14.75 -11.78 -35.06 14.61 -12.42 -34.64 14.68 -12.10 -34.85 1 0 41.05 -999 ? O1 SO4 A1201 >GLU^A 162 12.41 -17.52 -34.84 13.41 -19.39 -34.79 12.91 -18.46 -34.82 2 0 45.55 -999 ? O1 SO4 A1201 >ILE^A 163 8.00 -13.90 -34.35 8.01 -12.81 -33.44 8.00 -13.35 -33.89 3 0 38.29 -999 ? O1 SO4 A1201 >PHE^A 164 9.86 -18.44 -30.64 12.64 -18.25 -30.33 11.25 -18.35 -30.49 3 0 41.81 -999 ? O1 SO4 A1201 >VAL^A 165 4.14 -17.10 -31.79 4.15 -15.87 -29.99 4.15 -16.48 -30.89 3 0 37.80 -999 ? O1 SO4 A1201 >GLY^A 166 1.26 -16.48 -34.17 1.21 -16.16 -33.41 1.23 -16.32 -33.79 1 0 38.72 -999 ? O1 SO4 A1201 >GLU^A 167 -2.75 -11.93 -35.56 -3.49 -11.14 -37.39 -3.12 -11.53 -36.47 2 0 35.84 -999 ? O1 SO4 A1201 >GLU^A 168 -5.74 -17.68 -32.15 -6.68 -19.41 -32.90 -6.21 -18.55 -32.53 2 0 39.54 -999 ? O1 SO4 A1201 >TYR^A 169 0.23 -17.34 -28.55 1.51 -17.75 -26.10 0.87 -17.55 -27.32 3 0 36.25 -999 ? O1 SO4 A1201 >LEU^A 170 -0.12 -11.96 -30.56 2.03 -11.86 -30.77 0.96 -11.91 -30.66 3 0 33.07 -999 ? O1 SO4 A1201 >ASN^A 171 -5.57 -12.28 -30.59 -7.42 -11.28 -30.29 -6.50 -11.78 -30.44 2 0 31.26 -999 ? O1 SO4 A1201 >LYS^A 172 -5.02 -14.10 -26.53 -9.40 -16.18 -27.69 -7.21 -15.14 -27.11 2 0 34.27 -999 ? O1 SO4 A1201 >ILE^A 173 -0.56 -12.54 -25.22 0.16 -13.16 -24.11 -0.20 -12.85 -24.66 3 0 30.78 -999 ? O1 SO4 A1201 >VAL^A 174 -3.39 -9.08 -25.46 -3.36 -7.66 -27.13 -3.38 -8.37 -26.30 3 0 26.97 -999 ? O1 SO4 A1201 >GLU^A 175 -9.01 -11.26 -23.75 -10.40 -12.58 -24.63 -9.71 -11.92 -24.19 2 0 29.81 -999 ? O1 SO4 A1201 >ILE^A 176 -4.38 -12.52 -20.77 -4.13 -13.85 -20.31 -4.25 -13.18 -20.54 3 0 28.75 -999 ? O3 SO4 A1201 >ALA^A 177 -2.93 -8.24 -20.59 -1.94 -7.77 -21.65 -2.43 -8.01 -21.12 2 0 24.69 -999 ? O3 SO4 A1201 >ASN^A 178 -6.73 -5.64 -22.14 -5.70 -4.78 -23.81 -6.21 -5.21 -22.98 2 0 22.38 -999 ? O1 SO4 A1201 >ASP^A 179 -7.91 -9.28 -18.16 -9.42 -10.05 -19.43 -8.67 -9.66 -18.79 2 0 25.32 -999 ? O3 SO4 A1201 >GLN^A 180 -3.18 -9.01 -16.37 -4.46 -10.21 -15.17 -3.82 -9.61 -15.77 2 0 24.43 -999 ? O3 SO4 A1201 >MET?A 181 -4.88 -3.43 -16.88 -1.95 -2.26 -18.11 -3.41 -2.84 -17.50 2 0 18.40 -999 ? O3 SO4 A1201 >ARG^A 182 -11.29 -3.80 -18.60 -10.89 -6.56 -19.88 -11.09 -5.18 -19.24 2 0 22.46 -999 ? O3 SO4 A1201 >ARG^A 183 -7.41 -8.89 -12.90 -8.45 -9.35 -10.05 -7.93 -9.12 -11.47 2 0 22.97 -999 ? O3 SO4 A1201 >PHE^A 184 -2.95 -3.16 -13.00 -0.97 -5.12 -13.38 -1.96 -4.14 -13.19 3 0 18.75 -999 ? O3 SO4 A1201 >LYS^A 185 -7.56 0.41 -12.40 -6.10 1.82 -17.34 -6.83 1.11 -14.87 2 0 13.64 -999 ? O1 SO4 A1201 >GLU^A 186 -10.08 -3.68 -10.02 -11.22 -5.38 -10.51 -10.65 -4.53 -10.26 2 0 19.34 -999 ? O3 SO4 A1201 >LYS^A 187 -7.40 -1.43 -7.41 -4.40 -6.98 -7.07 -5.90 -4.20 -7.24 2 0 21.08 -999 ? O3 SO4 A1201 >LEU^A 188 -5.81 2.88 -9.12 -3.74 2.88 -9.99 -4.78 2.88 -9.55 3 0 11.09 -999 ? O3 SO4 A1201 >LYS^A 189 -9.80 3.31 -7.39 -10.66 3.24 -12.71 -10.23 3.28 -10.05 2 0 11.04 -999 ? O3 SO4 A1201 >ARG^A 190 -10.78 -2.33 -2.78 -9.48 -4.00 -4.88 -10.13 -3.16 -3.83 2 0 18.60 -999 ? O3 SO4 A1201 >LEU^A 191 -5.57 2.34 -3.22 -3.80 2.62 -2.00 -4.68 2.48 -2.61 3 0 13.95 -999 ? O3 SO4 A1201 >GLU^A 192 -8.28 8.06 -5.36 -10.27 8.69 -5.63 -9.28 8.38 -5.49 2 0 7.51 -999 ? O3 SO4 A1201 >SER^A 193 -11.22 5.80 -1.98 -12.07 3.54 -2.21 -11.65 4.67 -2.10 2 0 13.87 -999 ? O3 SO4 A1201 >LYS^A 194 -9.69 4.55 1.27 -11.42 -1.56 0.91 -10.56 1.49 1.09 2 0 19.42 -999 ? O3 SO4 A1201 >ILE^A 195 -5.79 7.21 0.24 -4.97 7.12 0.19 -5.38 7.16 0.22 3 0 12.73 -999 ? O3 SO4 A1201 >ASN^A 196 -9.75 10.06 2.92 -10.30 11.74 4.11 -10.02 10.90 3.51 2 0 15.07 -999 ? O3 SO4 A1201 >ALA^A 197 -8.42 7.12 6.28 -8.65 5.62 6.21 -8.53 6.37 6.25 2 0 18.62 -999 ? O3 SO4 A1201 >LEU^A 198 -3.70 7.87 5.71 -2.73 5.89 5.29 -3.21 6.88 5.50 3 0 17.93 -999 ? O3 SO4 A1201 >ASN^A 199 -6.69 12.45 6.87 -5.99 13.37 5.08 -6.34 12.91 5.98 2 0 15.72 -999 ? O3 SO4 A1201 >ARG^A 200 -1.64 11.95 11.91 -0.88 14.80 11.41 -1.26 13.38 11.66 2 0 22.98 -999 ? O3 SO4 A1201 >MET?B 1 -1.49 0.51 16.62 -1.57 3.05 19.90 -1.53 1.78 18.26 2 0 32.78 -999 ? O3 SO4 A1201 >LEU^B 2 2.85 0.11 14.49 4.96 -0.45 13.99 3.90 -0.17 14.24 3 0 30.56 -999 ? O3 SO4 A1201 >LEU^B 3 3.85 -1.21 20.05 2.19 -0.82 21.50 3.02 -1.02 20.77 3 0 36.14 -999 ? O3 SO4 A1201 >TYR^B 4 7.59 3.69 17.24 6.94 5.37 15.11 7.26 4.53 16.17 3 0 31.85 -999 ? O3 SO4 A1201 >MET?B 5 10.41 -1.05 19.12 12.95 1.92 20.86 11.68 0.43 19.99 2 0 39.26 -999 ? O3 SO4 A1201 >ARG^B 6 6.23 -4.34 22.67 3.73 -4.13 24.43 4.98 -4.23 23.55 2 0 40.80 -999 ? O3 SO4 A1201 >PHE^B 7 10.43 -5.03 15.60 12.32 -3.28 14.49 11.38 -4.16 15.04 3 0 36.41 -999 ? O3 SO4 A1201 >THR^B 8 12.91 -5.58 19.05 14.34 -3.99 18.81 13.63 -4.79 18.93 2 0 40.59 -999 ? O3 SO4 A1201 >GLU^B 9 10.97 -4.12 23.66 9.37 -2.73 23.70 10.17 -3.42 23.68 2 0 41.52 -999 ? O3 SO4 A1201 >ASN^B 10 8.65 -9.47 20.54 7.11 -8.65 21.75 7.88 -9.06 21.14 2 0 41.85 -999 ? O3 SO4 A1201 >PHE^B 11 15.13 -10.38 17.70 16.82 -11.69 15.90 15.98 -11.04 16.80 3 0 43.65 -999 ? O3 SO4 A1201 >GLU^B 12 15.50 -14.20 23.45 16.36 -13.75 25.33 15.93 -13.98 24.39 2 0 51.02 -999 ? O3 SO4 A1201 >ARG^B 13 8.02 -14.73 23.84 5.75 -16.80 23.79 6.89 -15.76 23.81 2 0 47.74 -999 ? O3 SO4 A1201 >ALA^B 14 10.30 -14.58 17.86 10.18 -13.28 17.10 10.24 -13.93 17.48 2 0 42.41 -999 ? O3 SO4 A1201 >LYS^B 15 13.66 -16.08 16.92 19.71 -15.78 15.26 16.68 -15.93 16.09 2 0 47.62 -999 ? O3 SO4 A1201 >LYS^B 16 13.20 -19.03 19.28 14.57 -18.10 25.38 13.88 -18.56 22.33 2 0 52.74 -999 ? O3 SO4 A1201 >GLU^B 17 8.19 -18.41 19.28 6.47 -17.19 19.40 7.33 -17.80 19.34 2 0 45.16 -999 ? O3 SO4 A1201 >ALA^B 18 11.09 -19.38 14.21 11.75 -18.14 13.61 11.42 -18.76 13.91 2 0 44.27 -999 ? O3 SO4 A1201 >LEU^B 19 14.99 -21.60 16.07 16.84 -20.52 15.89 15.91 -21.06 15.98 3 0 49.51 -999 ? O3 SO4 A1201 >MET?B 20 11.51 -24.39 16.38 9.80 -23.70 20.24 10.65 -24.05 18.31 2 0 51.36 -999 ? O3 SO4 A1201 >SER^B 21 9.47 -24.16 13.16 7.67 -22.55 13.51 8.57 -23.36 13.34 2 0 45.99 -999 ? O3 SO4 A1201 >LEU^B 22 13.72 -23.53 10.88 15.12 -23.46 9.23 14.42 -23.49 10.06 3 0 47.74 -999 ? O3 SO4 A1201 >GLU^B 23 14.49 -28.69 15.16 14.59 -28.61 17.27 14.54 -28.65 16.22 2 0 55.15 -999 ? O3 SO4 A1201 >ILE^B 24 9.33 -29.17 13.08 7.87 -29.03 12.87 8.60 -29.10 12.97 3 0 51.33 -999 ? O3 SO4 A1201 >ALA^B 25 10.38 -28.43 8.78 10.34 -27.01 8.22 10.36 -27.72 8.50 2 0 48.15 -999 ? O3 SO4 A1201 >LEU^B 26 15.16 -29.20 8.96 16.41 -27.59 8.28 15.79 -28.40 8.62 3 0 51.68 -999 ? O3 SO4 A1201 >ARG^B 27 13.49 -33.08 14.03 11.34 -32.97 16.12 12.42 -33.03 15.08 2 0 56.87 -999 ? O3 SO4 A1201 >LYS^B 28 10.13 -33.55 8.08 4.97 -31.31 10.26 7.55 -32.43 9.17 2 0 51.03 -999 ? O3 SO4 A1201 >GLY^B 29 11.92 -32.85 4.77 11.27 -32.41 5.07 11.59 -32.63 4.92 1 0 52.61 -999 ? O3 SO4 A1201 >GLU^B 30 7.66 -30.63 5.31 6.40 -30.11 6.92 7.03 -30.37 6.11 2 0 49.06 -999 ? O3 SO4 A1201 >VAL^B 31 12.43 -27.36 3.15 13.51 -26.24 4.68 12.97 -26.80 3.91 3 0 47.52 -999 ? O3 SO4 A1201 >ASP^B 32 13.62 -25.65 -1.27 11.58 -25.29 -1.79 12.60 -25.47 -1.53 2 0 44.17 -999 ? O3 SO4 A1201 >GLU^B 33 17.61 -30.45 -1.45 15.82 -30.21 -2.54 16.71 -30.33 -2.00 2 0 50.24 -999 ? O3 SO4 A1201 >ASP^B 34 17.89 -25.59 -3.31 19.08 -24.52 -4.67 18.49 -25.06 -3.99 2 0 46.81 -999 ? O3 SO4 A1201 >ILE^B 35 17.91 -22.22 0.24 16.74 -21.60 -0.34 17.32 -21.91 -0.05 3 0 44.55 -999 ? O3 SO4 A1201 >ILE^B 36 19.15 -26.81 3.93 18.60 -28.00 4.57 18.87 -27.40 4.25 3 0 50.93 -999 ? O3 SO4 A1201 >PRO^B 37 23.31 -25.80 2.47 22.16 -24.46 3.82 22.73 -25.13 3.14 3 0 50.98 -999 ? O3 SO4 A1201 >LEU^B 38 21.06 -20.00 2.19 20.89 -17.91 1.65 20.98 -18.95 1.92 3 0 44.98 -999 ? O3 SO4 A1201 >LEU^B 39 17.65 -21.52 5.95 15.90 -21.10 4.74 16.77 -21.31 5.34 3 0 45.37 -999 ? O3 SO4 A1201 >LYS^B 40 21.14 -22.13 8.67 21.65 -28.46 8.34 21.40 -25.29 8.50 2 0 54.52 -999 ? O3 SO4 A1201 >LYS^B 41 23.74 -19.45 7.97 28.57 -17.45 8.64 26.15 -18.45 8.31 2 0 51.29 -999 ? O3 SO4 A1201 >ILE^B 42 19.94 -16.39 7.47 19.15 -15.64 6.54 19.55 -16.01 7.00 3 0 43.75 -999 ? O3 SO4 A1201 >ASN^B 43 19.15 -19.34 11.76 17.18 -19.16 10.96 18.17 -19.25 11.36 2 0 46.30 -999 ? O3 SO4 A1201 >SER^B 44 23.55 -18.35 12.83 25.31 -18.16 11.15 24.42 -18.26 11.99 2 0 50.53 -999 ? O3 SO4 A1201 >ILE^B 45 23.51 -13.65 11.56 24.89 -13.28 11.22 24.20 -13.46 11.39 3 0 47.08 -999 ? O3 SO4 A1201 >GLU^B 46 22.80 -11.65 18.27 24.15 -10.78 19.63 23.47 -11.22 18.95 2 0 50.05 -999 ? O3 SO4 A1201 >ASN^B 47 20.66 -8.94 14.62 21.84 -8.20 16.23 21.25 -8.57 15.43 2 0 45.29 -999 ? O3 SO4 A1201 >TYR^B 48 19.58 -11.11 10.44 20.75 -8.68 9.72 20.16 -9.90 10.08 3 0 41.72 -999 ? O3 SO4 A1201 >PHE^B 49 13.98 -14.84 13.26 11.68 -13.26 13.52 12.83 -14.05 13.39 3 0 41.83 -999 ? O3 SO4 A1201 >THR^B 50 14.28 -17.08 8.97 15.74 -18.44 8.12 15.01 -17.76 8.54 2 0 43.74 -999 ? O3 SO4 A1201 >THR^B 51 10.60 -17.84 8.44 9.75 -15.86 8.81 10.17 -16.85 8.63 2 0 39.23 -999 ? O3 SO4 A1201 >SER^B 52 8.92 -19.75 5.56 6.79 -20.56 6.40 7.85 -20.15 5.98 2 0 40.71 -999 ? O3 SO4 A1201 >SER^B 53 11.08 -19.53 2.38 12.53 -18.13 3.74 11.80 -18.83 3.06 2 0 40.13 -999 ? O3 SO4 A1201 >CYH^B 54 11.67 -21.15 -1.08 9.77 -19.46 -2.27 10.72 -20.31 -1.68 2 0 38.19 -999 ? O3 SO4 A1201 >SER^B 55 14.51 -21.55 -3.66 15.05 -23.90 -4.08 14.78 -22.72 -3.87 2 0 44.20 -999 ? O3 SO4 A1201 >GLY^B 56 12.80 -20.68 -6.95 12.54 -21.39 -6.52 12.67 -21.04 -6.74 1 0 39.98 -999 ? O3 SO4 A1201 >ARG^B 57 6.72 -22.44 -7.60 5.31 -19.71 -7.58 6.01 -21.08 -7.59 2 0 35.79 -999 ? O3 SO4 A1201 >ILE^B 58 10.25 -24.40 -13.46 11.10 -24.49 -14.59 10.67 -24.45 -14.03 3 0 42.28 -999 ? O3 SO4 A1201 >SER^B 59 5.66 -24.62 -12.82 5.49 -23.83 -10.51 5.57 -24.23 -11.67 2 0 39.60 -999 ? O3 SO4 A1201 >VAL^B 60 3.14 -25.92 -15.33 3.41 -27.28 -17.02 3.28 -26.60 -16.17 3 0 41.97 -999 ? O3 SO4 A1201 >MET?B 61 -0.26 -25.10 -13.93 -0.93 -21.67 -12.99 -0.59 -23.38 -13.46 2 0 35.94 -999 ? O3 SO4 A1201 >GLU^B 62 -4.88 -26.68 -14.60 -6.17 -28.12 -15.46 -5.53 -27.40 -15.03 2 0 42.02 -999 ? O3 SO4 A1201 >MET?B 63 -5.95 -21.58 -13.48 -3.03 -18.54 -12.69 -4.49 -20.06 -13.09 2 0 32.50 -999 ? O3 SO4 A1201 >PRO^B 64 -9.98 -20.51 -12.32 -8.69 -20.17 -14.10 -9.34 -20.34 -13.21 3 0 34.09 -999 ? O3 SO4 A1201 >HIS^B 65 -9.79 -15.69 -15.48 -11.76 -15.98 -16.10 -10.77 -15.84 -15.79 3 0 30.07 -999 ? O3 SO4 A1201 >PHE^B 66 -1.79 -14.15 -15.75 0.88 -13.77 -15.05 -0.46 -13.96 -15.40 3 0 28.83 -999 ? O3 SO4 A1201 >GLY^B 67 -4.45 -13.42 -11.95 -4.70 -14.21 -11.95 -4.58 -13.81 -11.95 1 0 27.21 -999 ? O3 SO4 A1201 >ASP^B 68 -7.31 -16.61 -10.15 -8.63 -15.77 -8.76 -7.97 -16.19 -9.45 2 0 29.44 -999 ? O3 SO4 A1201 >LYS^B 69 -3.18 -18.10 -7.97 1.02 -13.60 -7.30 -1.08 -15.85 -7.63 2 0 28.66 -999 ? O3 SO4 A1201 >VAL^B 70 -5.80 -19.07 -5.37 -6.92 -17.86 -3.95 -6.36 -18.47 -4.66 3 0 32.62 -999 ? O3 SO4 A1201 >ASN^B 71 -8.56 -20.30 -8.91 -10.20 -19.61 -7.77 -9.38 -19.96 -8.34 2 0 33.43 -999 ? O3 SO4 A1201 >ALA^B 72 -4.67 -22.85 -9.60 -3.28 -22.20 -9.62 -3.97 -22.52 -9.61 2 0 36.05 -999 ? O3 SO4 A1201 >LYS^B 73 -3.82 -26.49 -10.01 -6.34 -32.04 -11.50 -5.08 -29.26 -10.75 2 0 45.66 -999 ? O3 SO4 A1201 >TRP^B 74 2.31 -25.33 -9.51 -0.10 -23.34 -7.13 1.11 -24.34 -8.32 3 0 38.95 -999 ? O3 SO4 A1201 >LEU^B 75 -0.04 -29.96 -14.52 -2.09 -29.83 -15.14 -1.06 -29.89 -14.83 3 0 44.16 -999 ? O3 SO4 A1201 >GLY^B 76 4.12 -29.78 -12.68 3.71 -29.12 -12.31 3.91 -29.45 -12.50 1 0 44.94 -999 ? O3 SO4 A1201 >LYS^B 77 6.14 -28.15 -9.90 3.56 -26.12 -4.53 4.85 -27.13 -7.22 2 0 41.65 -999 ? O3 SO4 A1201 >TRP^B 78 9.88 -30.80 -11.73 7.50 -29.37 -14.52 8.69 -30.08 -13.13 3 0 -46.63 -999 ? O3 SO4 A1201s >HIS^B 79 13.02 -27.37 -5.56 13.56 -29.18 -4.64 13.29 -28.28 -5.10 3 0 47.04 -999 ? O3 SO4 A1201 >ARG^B 80 16.51 -30.68 -8.65 15.90 -31.78 -5.85 16.21 -31.23 -7.25 2 0 51.24 -999 ? O3 SO4 A1201 >GLU^B 81 18.28 -25.81 -13.97 20.20 -25.82 -14.80 19.24 -25.81 -14.38 2 0 48.32 -999 ? O3 SO4 A1201 >VAL^B 82 13.88 -29.25 -15.98 12.04 -28.09 -15.80 12.96 -28.67 -15.89 3 0 47.23 -999 ? O3 SO4 A1201 >SER^B 83 13.96 -31.39 -19.11 13.38 -33.61 -18.34 13.67 -32.50 -18.72 2 0 52.17 -999 ? O3 SO4 A1201 >LEU^B 84 11.93 -31.31 -23.51 11.08 -30.19 -25.15 11.50 -30.75 -24.33 3 0 50.15 -999 ? O3 SO4 A1201 >TYR^B 85 10.12 -36.96 -20.38 8.58 -38.99 -19.28 9.35 -37.98 -19.83 3 0 55.02 -999 ? O3 SO4 A1201 >GLU^B 86 11.00 -33.93 -15.78 12.34 -32.98 -14.44 11.67 -33.46 -15.11 2 0 -50.75 -999 ? O3 SO4 A1201s >VAL^B 87 7.38 -30.49 -18.91 8.02 -28.45 -19.34 7.70 -29.47 -19.12 3 0 46.44 -999 ? O3 SO4 A1201 >LEU^B 88 6.31 -33.31 -22.73 6.71 -32.63 -24.74 6.51 -32.97 -23.73 3 0 50.36 -999 ? O3 SO4 A1201 >GLU^B 89 6.07 -36.84 -18.82 4.94 -38.32 -19.82 5.51 -37.58 -19.32 2 0 54.16 -999 ? O3 SO4 A1201 >ALA^B 90 2.81 -32.11 -17.04 3.58 -30.97 -16.38 3.19 -31.54 -16.71 2 0 46.27 -999 ? O3 SO4 A1201 >ILE^B 91 2.06 -30.13 -21.42 2.45 -29.15 -22.40 2.25 -29.64 -21.91 3 0 45.73 -999 ? O3 SO4 A1201 >LYS^B 92 -0.37 -33.90 -21.02 -1.90 -38.90 -21.70 -1.14 -36.40 -21.36 2 0 53.94 -999 ? O3 SO4 A1201 >LYS^B 93 -2.46 -33.53 -17.85 1.59 -35.59 -13.42 -0.44 -34.56 -15.64 2 0 50.08 -999 ? O3 SO4 A1201 >HIS^B 94 -4.31 -28.01 -20.09 -5.55 -26.33 -20.25 -4.93 -27.17 -20.17 3 0 41.95 -999 ? O3 SO4 A1201 >ARG^B 95 -7.94 -33.21 -19.76 -5.55 -35.14 -19.81 -6.75 -34.17 -19.78 2 0 49.63 -999 ? O3 SO4 A1201 >SER^B 96 -9.29 -26.90 -17.78 -11.08 -26.04 -16.35 -10.18 -26.47 -17.07 2 0 40.22 -999 ? O3 SO4 A1201 >GLY^B 97 -8.69 -23.16 -17.65 -8.36 -23.65 -18.20 -8.52 -23.41 -17.93 1 0 37.45 -999 ? O3 SO4 A1201 >GLN^B 98 -6.44 -18.93 -19.02 -6.05 -16.88 -18.61 -6.24 -17.91 -18.81 2 0 31.54 -999 ? O3 SO4 A1201 >LEU^B 99 -2.27 -24.69 -19.89 -1.12 -26.49 -19.47 -1.69 -25.59 -19.68 3 0 40.64 -999 ? O3 SO4 A1201 >TRP^B 100 -1.98 -19.44 -17.18 -0.52 -16.37 -19.15 -1.25 -17.90 -18.16 3 0 32.99 -999 ? O3 SO4 A1201 >PHE^B 101 6.59 -22.93 -18.78 9.16 -23.85 -18.17 7.87 -23.39 -18.47 3 0 40.80 -999 ? O3 SO4 A1201 >LEU^B 102 4.70 -19.87 -13.77 2.72 -19.00 -13.83 3.71 -19.43 -13.80 3 0 35.01 -999 ? O3 SO4 A1201 >VAL^B 103 9.11 -19.23 -13.55 10.95 -19.46 -14.66 10.03 -19.34 -14.11 3 0 37.46 -999 ? O3 SO4 A1201 >ARG^B 104 6.54 -16.25 -10.10 4.76 -16.08 -12.60 5.65 -16.17 -11.35 2 0 32.15 -999 ? O3 SO4 A1201 >SER^B 105 12.25 -16.26 -8.12 13.37 -14.48 -6.86 12.81 -15.37 -7.49 2 0 35.15 -999 ? O3 SO4 A1201 >PRO^B 106 15.38 -18.15 -5.78 13.30 -17.40 -5.42 14.34 -17.77 -5.60 3 0 38.51 -999 ? O3 SO4 A1201 >ILE^B 107 10.11 -15.74 -1.87 8.88 -15.00 -2.11 9.50 -15.37 -1.99 3 0 34.63 -999 ? O3 SO4 A1201 >LEU^B 108 14.79 -15.48 1.68 16.21 -16.93 0.95 15.50 -16.20 1.32 3 0 39.45 -999 ? O3 SO4 A1201 >HIS^B 109 9.14 -14.15 3.92 7.62 -13.73 2.53 8.38 -13.94 3.23 3 0 34.63 -999 ? O3 SO4 A1201 >VAL^B 110 13.97 -12.96 7.35 16.12 -13.06 6.85 15.05 -13.01 7.10 3 0 39.07 -999 ? O3 SO4 A1201 >GLY^B 111 13.17 -11.43 10.73 13.98 -11.54 10.41 13.58 -11.48 10.57 1 0 38.79 -999 ? O3 SO4 A1201 >ALA^B 112 15.51 -8.65 11.92 15.78 -7.54 10.91 15.65 -8.10 11.42 2 0 38.05 -999 ? O3 SO4 A1201 >LYS^B 113 16.14 -7.39 15.46 17.65 -6.13 20.23 16.89 -6.76 17.85 2 0 44.36 -999 ? O3 SO4 A1201 >THR^B 114 16.25 -3.69 14.56 18.22 -3.25 15.36 17.23 -3.47 14.96 2 0 40.19 -999 ? O3 SO4 A1201 >LEU^B 115 14.78 -0.01 11.77 13.84 1.06 10.15 14.31 0.53 10.96 3 0 33.29 -999 ? O3 SO4 A1201 >GLU^B 116 21.51 -0.20 11.55 22.89 0.40 13.02 22.20 0.10 12.29 2 0 40.64 -999 ? O3 SO4 A1201 >ASP^B 117 19.45 -5.65 11.99 20.69 -5.43 13.69 20.07 -5.54 12.84 2 0 41.74 -999 ? O3 SO4 A1201 >ALA^B 118 16.89 -4.94 8.39 15.45 -4.49 8.63 16.17 -4.72 8.51 2 0 34.93 -999 ? O3 SO4 A1201 >VAL^B 119 18.26 -2.22 6.11 18.09 -0.05 6.03 18.18 -1.14 6.07 3 0 33.92 -999 ? O3 SO4 A1201 >LYS^B 120 21.77 -3.69 6.18 26.10 -2.93 8.73 23.94 -3.31 7.45 2 0 42.09 -999 ? O3 SO4 A1201 >LEU^B 121 19.40 -7.94 5.90 19.12 -10.05 5.46 19.26 -8.99 5.68 3 0 38.57 -999 ? O3 SO4 A1201 >VAL^B 122 18.25 -5.53 2.32 16.36 -4.43 2.13 17.31 -4.98 2.23 3 0 33.49 -999 ? O3 SO4 A1201 >ASN^B 123 22.03 -2.54 1.64 20.87 -0.79 2.00 21.45 -1.67 1.82 2 0 34.16 -999 ? O3 SO4 A1201 >LEU^B 124 23.70 -7.66 2.32 25.28 -9.15 2.40 24.49 -8.40 2.36 3 0 40.88 -999 ? O3 SO4 A1201 >ALA^B 125 20.73 -8.90 -0.69 19.32 -9.17 -0.17 20.03 -9.04 -0.43 2 0 36.65 -999 ? O3 SO4 A1201 >VAL^B 126 20.33 -6.29 -3.43 19.38 -4.35 -3.69 19.85 -5.32 -3.56 3 0 33.95 -999 ? O3 SO4 A1201 >SER^B 127 24.10 -6.34 -3.94 25.42 -7.04 -2.02 24.76 -6.69 -2.98 2 0 39.74 -999 ? O3 SO4 A1201 >CYH^B 128 23.92 -10.11 -4.43 24.99 -11.00 -2.00 24.45 -10.55 -3.22 2 0 41.59 -999 ? O3 SO4 A1201 >GLY^B 129 21.38 -9.88 -7.23 21.07 -9.80 -6.52 21.22 -9.84 -6.87 1 0 37.33 -999 ? O3 SO4 A1201 >PHE^B 130 18.30 -12.00 -4.08 19.05 -14.70 -4.15 18.67 -13.35 -4.11 3 0 38.08 -999 ? O3 SO4 A1201 >LYS^B 131 16.86 -6.39 -6.50 20.86 -2.87 -7.51 18.86 -4.63 -7.01 2 0 32.89 -999 ? O3 SO4 A1201 >TYR^B 132 11.87 -7.19 -7.24 11.05 -6.26 -9.75 11.46 -6.72 -8.50 3 0 27.83 -999 ? O3 SO4 A1201 >SER^B 133 14.44 -7.15 -1.59 16.25 -8.70 -1.92 15.34 -7.93 -1.76 2 0 33.67 -999 ? O3 SO4 A1201 >ASN^B 134 11.78 -4.26 0.08 10.39 -5.71 -0.59 11.09 -4.99 -0.25 2 0 28.12 -999 ? O3 SO4 A1201 >ILE^B 135 11.32 -3.47 5.22 11.82 -2.90 6.42 11.57 -3.18 5.82 3 0 30.20 -999 ? O3 SO4 A1201 >LYS^B 136 7.83 -6.45 3.83 4.68 -10.46 1.66 6.26 -8.46 2.74 2 0 29.59 -999 ? O3 SO4 A1201 >SER^B 137 6.25 -5.81 7.21 5.98 -8.16 7.74 6.11 -6.99 7.47 2 0 31.44 -999 ? O3 SO4 A1201 >ILE^B 138 7.25 -2.87 10.72 8.42 -1.95 10.91 7.84 -2.41 10.82 3 0 30.78 -999 ? O3 SO4 A1201 >SER^B 139 4.41 -5.45 13.45 4.58 -7.86 13.71 4.49 -6.65 13.58 2 0 34.57 -999 ? O3 SO4 A1201 >ASN^B 140 3.50 -5.44 18.19 2.52 -3.58 17.95 3.01 -4.51 18.07 2 0 34.75 -999 ? O3 SO4 A1201 >LYS^B 141 5.84 -9.25 16.88 0.81 -10.73 18.08 3.33 -9.99 17.48 2 0 38.48 -999 ? O3 SO4 A1201 >LYS^B 142 8.50 -8.92 14.18 5.34 -12.81 12.17 6.92 -10.87 13.18 2 0 37.12 -999 ? O3 SO4 A1201 >LEU^B 143 11.08 -5.98 11.52 12.15 -4.75 10.08 11.62 -5.36 10.80 3 0 34.35 -999 ? O3 SO4 A1201 >ILE^B 144 9.00 -10.01 7.63 9.44 -11.39 7.88 9.22 -10.70 7.76 3 0 34.70 -999 ? O3 SO4 A1201 >VAL^B 145 12.70 -8.53 5.30 14.77 -7.84 5.32 13.73 -8.18 5.31 3 0 34.28 -999 ? O3 SO4 A1201 >GLU^B 146 10.08 -10.74 0.19 8.09 -10.48 -0.44 9.08 -10.61 -0.13 2 0 30.39 -999 ? O3 SO4 A1201 >ILE^B 147 15.74 -12.00 0.16 17.14 -12.06 0.57 16.44 -12.03 0.36 3 0 36.70 -999 ? O3 SO4 A1201 >ARG^B 148 9.72 -11.91 -4.99 8.82 -9.43 -6.58 9.27 -10.67 -5.79 2 0 28.47 -999 ? O3 SO4 A1201 >SER^B 149 14.91 -11.43 -7.55 16.72 -12.01 -9.07 15.81 -11.72 -8.31 2 0 35.24 -999 ? O3 SO4 A1201 >THR^B 150 13.39 -9.84 -10.68 14.69 -8.18 -11.11 14.04 -9.01 -10.90 2 0 31.06 -999 ? O3 SO4 A1201 >GLU^B 151 16.19 -13.14 -13.74 17.51 -13.13 -12.12 16.85 -13.13 -12.93 2 0 36.60 -999 ? O3 SO4 A1201 >ARG^B 152 7.79 -11.83 -13.02 5.01 -12.32 -11.83 6.40 -12.08 -12.43 2 0 28.79 -999 ? O3 SO4 A1201 >MET?B 153 8.38 -15.88 -16.99 9.90 -17.93 -20.37 9.14 -16.90 -18.68 2 0 37.29 -999 ? O3 SO4 A1201 >ASP^B 154 3.83 -15.09 -17.24 4.52 -14.32 -15.41 4.18 -14.70 -16.33 2 0 30.75 -999 ? O3 SO4 A1201 >VAL^B 155 3.94 -18.16 -20.93 5.49 -18.69 -22.36 4.72 -18.42 -21.65 3 0 36.00 -999 ? O3 SO4 A1201 >LEU^B 156 -0.54 -18.35 -22.69 -2.69 -18.57 -22.67 -1.61 -18.46 -22.68 3 0 34.75 -999 ? O3 SO4 A1201 >LEU^B 157 1.21 -23.96 -22.26 3.29 -24.12 -21.73 2.25 -24.04 -21.99 3 0 40.50 -999 ? O3 SO4 A1201 >GLY^B 158 -3.02 -23.54 -23.90 -2.99 -23.08 -23.19 -3.00 -23.31 -23.55 1 0 39.70 -999 ? O3 SO4 A1201 >GLU^B 159 -6.19 -20.65 -23.02 -7.09 -18.79 -23.45 -6.64 -19.72 -23.24 2 0 34.85 -999 ? O3 SO4 A1201 >ASN^B 160 -10.72 -24.84 -22.50 -12.53 -25.95 -22.31 -11.62 -25.39 -22.40 2 0 41.56 -999 ? O3 SO4 A1201 >GLY^B 161 -7.55 -28.55 -22.88 -7.37 -27.86 -23.25 -7.46 -28.20 -23.07 1 0 43.90 -999 ? O3 SO4 A1201 >GLU^B 162 -6.45 -25.93 -28.41 -7.40 -24.40 -29.51 -6.92 -25.16 -28.96 2 0 42.44 -999 ? O1 SO4 A1201 >ILE^B 163 -1.53 -27.87 -26.47 -1.06 -27.82 -25.15 -1.29 -27.85 -25.81 3 0 44.58 -999 ? O3 SO4 A1201 >PHE^B 164 -2.77 -21.92 -27.24 -5.33 -21.34 -26.28 -4.05 -21.63 -26.76 3 0 38.91 -999 ? O3 SO4 A1201 >VAL^B 165 2.54 -24.40 -28.55 3.24 -23.91 -26.55 2.89 -24.16 -27.55 3 0 42.66 -999 ? O3 SO4 A1201 >GLY^B 166 4.74 -26.81 -30.45 5.07 -26.37 -29.79 4.91 -26.59 -30.12 1 0 46.64 -999 ? O1 SO4 A1201 >GLU^B 167 9.54 -30.50 -29.12 9.80 -32.54 -29.57 9.67 -31.52 -29.34 2 0 52.79 -999 ? O3 SO4 A1201 >GLU^B 168 10.74 -26.67 -33.19 12.09 -26.19 -34.74 11.41 -26.43 -33.97 2 0 50.28 -999 ? O1 SO4 A1201 >TYR^B 169 6.96 -21.23 -28.31 6.17 -19.00 -26.79 6.57 -20.12 -27.55 3 0 40.25 -999 ? O1 SO4 A1201 >LEU^B 170 7.81 -26.55 -25.69 7.01 -27.30 -23.83 7.41 -26.92 -24.76 3 0 45.43 -999 ? O3 SO4 A1201 >ASN^B 171 12.91 -26.57 -27.43 14.98 -26.96 -27.10 13.94 -26.76 -27.27 2 0 49.20 -999 ? O3 SO4 A1201 >LYS^B 172 13.08 -22.29 -26.27 16.49 -21.63 -30.54 14.78 -21.96 -28.40 2 0 46.90 -999 ? O1 SO4 A1201 >ILE^B 173 9.34 -21.99 -23.16 7.99 -21.73 -23.06 8.66 -21.86 -23.11 3 0 40.91 -999 ? O3 SO4 A1201 >VAL^B 174 12.48 -24.41 -21.21 12.22 -26.57 -20.96 12.35 -25.49 -21.08 3 0 45.05 -999 ? O3 SO4 A1201 >GLU^B 175 17.78 -22.52 -23.92 18.13 -21.89 -25.90 17.95 -22.20 -24.91 2 0 46.34 -999 ? O3 SO4 A1201 >ILE^B 176 14.26 -18.66 -21.50 15.10 -17.51 -21.81 14.68 -18.08 -21.65 3 0 40.20 -999 ? O3 SO4 A1201 >ALA^B 177 13.51 -21.06 -17.82 12.35 -22.05 -17.80 12.93 -21.56 -17.81 2 0 41.41 -999 ? O3 SO4 A1201 >ASN^B 178 17.10 -24.32 -17.76 15.87 -26.05 -17.60 16.48 -25.19 -17.68 2 0 46.52 -999 ? O3 SO4 A1201 >ASP^B 179 18.88 -19.22 -18.76 19.69 -20.19 -20.45 19.28 -19.70 -19.61 2 0 44.44 -999 ? O3 SO4 A1201 >GLN^B 180 14.96 -16.88 -16.39 12.91 -16.32 -16.59 13.93 -16.60 -16.49 2 0 36.68 -999 ? O3 SO4 A1201 >MET?B 181 16.75 -21.00 -12.50 15.33 -22.69 -10.03 16.04 -21.85 -11.26 2 0 42.84 -999 ? O3 SO4 A1201 >ARG^B 182 21.56 -23.07 -16.06 24.02 -23.11 -17.88 22.79 -23.09 -16.97 2 0 48.89 -999 ? O3 SO4 A1201 >ARG^B 183 20.06 -15.44 -15.22 21.09 -12.72 -14.57 20.57 -14.08 -14.90 2 0 39.02 -999 ? O3 SO4 A1201 >PHE^B 184 16.12 -17.90 -9.71 14.05 -16.59 -11.07 15.09 -17.25 -10.39 3 0 38.20 -999 ? O3 SO4 A1201 >LYS^B 185 20.84 -20.72 -7.67 16.75 -23.97 -6.71 18.79 -22.35 -7.19 2 0 44.85 -999 ? O3 SO4 A1201 >GLU^B 186 25.58 -17.20 -9.73 26.21 -16.66 -11.68 25.89 -16.93 -10.71 2 0 45.27 -999 ? O3 SO4 A1201 >LYS^B 187 22.55 -15.69 -6.51 19.45 -11.72 -10.33 21.00 -13.71 -8.42 2 0 36.94 -999 ? O3 SO4 A1201 >LEU^B 188 20.57 -18.98 -3.52 18.41 -18.98 -3.39 19.49 -18.98 -3.45 3 0 42.86 -999 ? O3 SO4 A1201 >LYS^B 189 25.06 -19.10 -3.22 25.39 -24.43 -4.29 25.23 -21.77 -3.76 2 0 50.63 -999 ? O3 SO4 A1201 >ARG^B 190 26.48 -14.05 -7.14 25.59 -11.26 -8.01 26.04 -12.66 -7.57 2 0 41.42 -999 ? O3 SO4 A1201 >LEU^B 191 22.74 -14.43 -0.76 21.50 -13.22 0.52 22.12 -13.82 -0.12 3 0 41.66 -999 ? O3 SO4 A1201 >GLU^B 192 25.37 -19.76 2.23 25.49 -21.78 1.61 25.43 -20.77 1.92 2 0 49.85 -999 ? O3 SO4 A1201 >SER^B 193 28.93 -16.40 1.01 29.40 -15.50 -1.21 29.16 -15.95 -0.10 2 0 47.87 -999 ? O3 SO4 A1201 >LYS^B 194 28.34 -12.72 1.84 30.84 -10.94 -2.12 29.59 -11.83 -0.14 2 0 46.25 -999 ? O3 SO4 A1201 >ILE^B 195 25.28 -14.50 5.23 23.95 -13.96 5.46 24.61 -14.23 5.35 3 0 45.34 -999 ? O3 SO4 A1201 >ASN^B 196 30.39 -14.00 6.91 31.06 -13.85 4.90 30.73 -13.93 5.91 2 0 49.76 -999 ? O3 SO4 A1201 >ALA^B 197 29.53 -9.52 6.34 29.20 -8.89 5.00 29.36 -9.20 5.67 2 0 45.73 -999 ? O3 SO4 A1201 >LEU^B 198 25.24 -9.34 8.41 23.89 -8.11 7.13 24.57 -8.72 7.77 3 0 43.12 -999 ? O3 SO4 A1201