REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 01-MAY-09 3HA4 COMPND MIX1; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: UNP RESIDUES 46-195; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; SOURCE 3 ORGANISM_TAXID: 5664; SOURCE 4 STRAIN: FRIEDLIN; SOURCE 5 GENE: LMJF08.1200; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR M.A.GORMAN,P.J.WALSH,M.W.PARKER HET CO3 A 1 4 SITE 1 AC1 5 ARG A 66 LYS A 103 HIS A 104 HOH A 199 >GLU.A 58 75.31 -23.93 13.22 77.01 -24.55 12.15 76.16 -24.24 12.69 2 0 90.53 -999 ? O3 CO3 A 1 >GLU~A 59 71.54 -19.20 11.81 71.59 -19.12 9.73 71.56 -19.16 10.77 2 0 90.86 -999 ? O3 CO3 A 1 >LEU~A 60 73.94 -20.91 17.61 72.88 -22.09 19.03 73.41 -21.50 18.32 3 0 86.93 -999 ? O3 CO3 A 1 >GLU~A 61 78.68 -17.45 15.77 79.07 -16.46 17.57 78.88 -16.96 16.67 2 0 81.00 -999 ? O3 CO3 A 1 >ALA~A 62 74.08 -14.69 14.05 73.43 -14.99 12.76 73.76 -14.84 13.41 2 0 85.54 -999 ? O3 CO3 A 1 >GLN~A 63 70.14 -16.82 16.07 69.04 -18.50 16.68 69.59 -17.66 16.38 2 0 88.07 -999 ? O3 CO3 A 1 >ARG~A 64 76.83 -14.65 21.71 78.25 -12.63 23.44 77.54 -13.64 22.57 2 0 75.71 -999 ? O3 CO3 A 1 >GLN~A 65 76.85 -11.73 16.02 77.29 -11.89 14.02 77.07 -11.81 15.02 2 0 80.87 -999 ? O3 CO3 A 1 >ARG~A 66 70.19 -11.11 13.73 69.79 -11.58 10.73 69.99 -11.34 12.23 2 0 -86.61 -999 ? O3 CO3 A 1s >HIS~A 67 70.03 -11.77 22.35 69.58 -11.77 24.38 69.80 -11.77 23.36 3 0 79.97 -999 ? O3 CO3 A 1 >ASN~A 68 74.86 -8.86 21.69 75.31 -10.46 22.94 75.08 -9.66 22.32 2 0 76.11 -999 ? O3 CO3 A 1 >ASP~A 69 71.86 -5.62 18.10 71.81 -3.83 16.94 71.84 -4.73 17.52 2 0 77.40 -999 ? O3 CO3 A 1 >PRO.A 70 74.32 -2.14 21.11 72.32 -2.90 21.11 73.32 -2.52 21.11 3 0 73.40 -999 ? O3 CO3 A 1 >ARG.A 71 71.64 0.88 16.93 70.88 1.79 14.20 71.26 1.34 15.57 2 0 76.66 -999 ? O3 CO3 A 1 >ARG.A 72 67.18 -7.85 20.33 66.84 -8.55 23.27 67.01 -8.20 21.80 2 0 79.87 -999 ? O3 CO3 A 1 >PRO.A 73 63.42 -3.08 18.00 64.35 -3.51 20.01 63.89 -3.29 19.01 3 0 81.00 -999 ? O3 CO3 A 1 >PRO~A 74 63.22 -3.85 24.74 62.92 -5.03 22.85 63.07 -4.44 23.79 3 0 79.79 -999 ? O3 CO3 A 1 >TRP~A 75 58.86 -10.65 19.96 56.00 -11.68 22.46 57.43 -11.17 21.21 3 0 88.62 -999 ? O3 CO3 A 1 >PRO~A 76 58.52 -8.26 25.90 57.97 -7.27 24.08 58.25 -7.76 24.99 3 0 84.46 -999 ? O3 CO3 A 1 >LEU~A 77 58.51 -2.41 23.89 58.59 -0.25 23.45 58.55 -1.33 23.67 3 0 81.44 -999 ? O3 CO3 A 1 >LEU~A 78 58.60 -5.16 19.22 59.15 -5.15 17.14 58.87 -5.16 18.18 3 0 85.82 -999 ? O3 CO3 A 1 >HIS~A 79 53.07 -8.32 21.28 51.12 -8.96 21.62 52.10 -8.64 21.45 3 0 90.90 -999 ? O3 CO3 A 1 >GLN~A 80 52.46 -2.06 24.07 53.35 -1.25 25.84 52.90 -1.66 24.96 2 0 84.34 -999 ? O3 CO3 A 1 >ARG~A 81 56.94 0.45 19.47 59.04 2.30 20.67 57.99 1.37 20.07 2 0 80.80 -999 ? O3 CO3 A 1 >VAL~A 82 52.24 -3.60 16.72 53.07 -5.24 15.61 52.65 -4.42 16.17 3 0 90.85 -999 ? O3 CO3 A 1 >VAL~A 83 49.08 -4.17 18.67 48.54 -5.52 20.19 48.81 -4.84 19.43 3 0 92.33 -999 ? O3 CO3 A 1 >LEU~A 84 49.34 0.53 19.05 49.68 1.47 20.92 49.51 1.00 19.99 3 0 88.89 -999 ? O3 CO3 A 1 >LEU~A 85 48.96 -1.20 14.04 50.77 -0.60 13.25 49.86 -0.90 13.65 3 0 92.56 -999 ? O3 CO3 A 1 >ARG~A 86 44.13 -5.93 13.98 43.62 -7.81 16.33 43.87 -6.87 15.16 2 0 99.06 -999 ? O3 CO3 A 1 >GLU~A 87 42.30 1.22 18.88 40.28 0.73 18.84 41.29 0.97 18.86 2 0 96.80 -999 ? O3 CO3 A 1 >GLY~A 88 44.52 3.14 14.78 44.64 2.95 15.56 44.58 3.04 15.17 1 0 94.40 -999 ? O3 CO3 A 1 >LYS.A 89 46.52 4.34 17.73 42.66 5.85 20.26 44.59 5.09 18.99 2 0 92.30 -999 ? O3 CO3 A 1 >GLY.A 90 49.97 3.31 16.71 49.64 3.89 16.26 49.81 3.60 16.48 1 0 89.16 -999 ? O3 CO3 A 1 >ALA~A 91 52.65 4.40 14.37 53.97 4.64 14.88 53.31 4.52 14.63 2 0 86.57 -999 ? O3 CO3 A 1 >PRO~A 92 49.99 4.64 11.22 51.68 3.40 11.64 50.84 4.02 11.43 3 0 91.01 -999 ? O3 CO3 A 1 >GLU~A 93 54.96 6.90 11.01 53.23 7.57 12.05 54.10 7.24 11.53 2 0 87.56 -999 ? O3 CO3 A 1 >ASP~A 94 56.93 2.84 12.70 57.88 4.69 13.07 57.40 3.77 12.88 2 0 84.71 -999 ? O3 CO3 A 1 >ILE~A 95 53.84 -0.80 9.23 52.62 -1.08 8.99 53.23 -0.94 9.11 3 0 92.61 -999 ? O3 CO3 A 1 >ALA~A 96 57.78 -1.60 7.55 58.17 -0.71 6.37 57.98 -1.15 6.96 2 0 90.75 -999 ? O3 CO3 A 1 >LEU~A 97 60.76 0.53 10.68 62.19 0.54 12.38 61.47 0.54 11.53 3 0 84.92 -999 ? O3 CO3 A 1 >MET~A 98 58.61 -2.73 12.84 55.87 -1.02 15.44 57.24 -1.87 14.14 2 0 87.32 -999 ? O3 CO3 A 1 >TRP~A 99 57.90 -7.12 7.06 57.32 -10.36 9.19 57.61 -8.74 8.12 3 0 93.91 -999 ? O3 CO3 A 1 >GLU~A 100 63.80 -4.56 8.26 63.72 -6.31 7.11 63.76 -5.43 7.68 2 0 89.44 -999 ? O3 CO3 A 1 >GLN~A 101 62.85 -3.09 13.96 62.13 -1.57 15.27 62.49 -2.33 14.61 2 0 83.33 -999 ? O3 CO3 A 1 >THR~A 102 60.75 -8.69 13.75 58.60 -8.60 13.46 59.67 -8.64 13.60 2 0 90.25 -999 ? O3 CO3 A 1 >LYS~A 103 62.16 -10.61 10.77 61.26 -8.41 5.24 61.71 -9.51 8.01 2 0 -93.14 -999 ? O3 CO3 A 1s >HIS~A 104 67.63 -8.02 11.87 69.67 -7.80 12.33 68.65 -7.91 12.10 3 0 -84.35 -999 ? O3 CO3 A 1s >TYR~A 105 66.18 -7.51 16.32 67.96 -5.42 15.91 67.07 -6.47 16.11 3 0 82.22 -999 ? O3 CO3 A 1 >TYR~A 106 62.14 -10.88 17.93 63.17 -9.10 19.84 62.66 -9.99 18.89 3 0 85.57 -999 ? O3 CO3 A 1 >PRO.A 107 64.87 -14.93 13.21 62.72 -14.22 13.43 63.80 -14.58 13.32 3 0 90.41 -999 ? O3 CO3 A 1 >ALA.A 108 61.14 -17.48 14.96 62.02 -18.28 15.90 61.58 -17.88 15.43 2 0 92.42 -999 ? O3 CO3 A 1 >ASP.A 109 58.25 -14.14 17.01 56.50 -13.62 18.08 57.38 -13.88 17.54 2 0 92.10 -999 ? O3 CO3 A 1 >TRP~A 110 54.69 -18.59 17.75 51.13 -17.77 19.16 52.91 -18.18 18.46 3 0 97.00 -999 ? O3 CO3 A 1 >LEU~A 111 53.04 -13.61 19.11 51.38 -13.29 20.49 52.21 -13.45 19.80 3 0 94.15 -999 ? O3 CO3 A 1 >ILE~A 112 55.10 -9.93 16.05 55.88 -8.73 16.38 55.49 -9.33 16.21 3 0 91.32 -999 ? O3 CO3 A 1 >PRO~A 113 55.29 -13.22 12.72 53.47 -11.98 13.12 54.38 -12.60 12.92 3 0 95.48 -999 ? O3 CO3 A 1 >LEU~A 114 49.47 -14.08 14.86 47.71 -15.21 15.36 48.59 -14.64 15.11 3 0 99.48 -999 ? O3 CO3 A 1 >GLU~A 115 48.82 -7.97 16.60 47.12 -8.91 17.42 47.97 -8.44 17.01 2 0 96.49 -999 ? O3 CO3 A 1 >LEU~A 116 51.82 -8.38 10.97 53.15 -6.94 11.90 52.49 -7.66 11.43 3 0 94.98 -999 ? O3 CO3 A 1 >THR~A 117 48.16 -10.67 9.56 48.10 -12.78 9.16 48.13 -11.72 9.36 2 0 101.76 -999 ? O3 CO3 A 1 >GLN~A 118 44.84 -10.38 13.47 44.18 -12.03 12.28 44.51 -11.21 12.87 2 0 102.60 -999 ? O3 CO3 A 1 >VAL~A 119 46.57 -5.67 10.21 48.06 -4.21 10.93 47.31 -4.94 10.57 3 0 97.81 -999 ? O3 CO3 A 1 >LEU~A 120 47.83 -7.90 6.04 49.90 -7.44 5.74 48.87 -7.67 5.89 3 0 100.49 -999 ? O3 CO3 A 1 >LYS~A 121 43.42 -8.61 6.86 40.87 -13.68 9.62 42.15 -11.14 8.24 2 0 107.08 -999 ? O3 CO3 A 1 >TYR~A 122 40.42 -7.28 10.08 39.56 -9.85 10.66 39.99 -8.57 10.37 3 0 104.94 -999 ? O3 CO3 A 1 >SER~A 123 43.07 -2.62 7.10 44.96 -2.07 8.57 44.01 -2.35 7.84 2 0 99.35 -999 ? O3 CO3 A 1 >SER~A 124 41.87 -1.03 3.88 42.02 1.38 3.57 41.94 0.17 3.72 2 0 102.91 -999 ? O3 CO3 A 1 >GLY~A 125 43.84 -1.05 0.64 43.68 -0.45 1.16 43.76 -0.75 0.90 1 0 104.18 -999 ? O3 CO3 A 1 >LYS~A 126 44.40 2.71 0.75 40.47 5.18 -1.79 42.43 3.95 -0.52 2 0 105.86 -999 ? O3 CO3 A 1 >TYR~A 127 45.47 2.01 6.83 46.75 1.81 9.31 46.11 1.91 8.07 3 0 97.17 -999 ? O3 CO3 A 1 >LEU~A 128 47.74 -1.56 3.23 47.33 -3.14 4.69 47.53 -2.35 3.96 3 0 100.16 -999 ? O3 CO3 A 1 >GLN~A 129 48.76 0.45 -1.79 46.91 -0.18 -2.64 47.83 0.14 -2.21 2 0 103.67 -999 ? O3 CO3 A 1 >THR~A 130 49.83 4.81 2.38 48.54 6.28 3.33 49.19 5.54 2.85 2 0 96.54 -999 ? O3 CO3 A 1 >TYR~A 131 50.75 4.07 6.86 49.31 6.03 7.98 50.03 5.05 7.42 3 0 93.48 -999 ? O3 CO3 A 1 >VAL~A 132 53.72 0.32 3.16 53.49 -1.67 4.03 53.60 -0.68 3.59 3 0 95.48 -999 ? O3 CO3 A 1 >ALA.A 133 55.70 0.55 -0.04 57.19 0.57 -0.08 56.44 0.56 -0.06 2 0 94.91 -999 ? O3 CO3 A 1 >ASP~A 134 55.78 -3.79 -1.91 54.94 -5.04 -3.37 55.36 -4.42 -2.64 2 0 100.84 -999 ? O3 CO3 A 1 >PRO~A 135 50.93 -2.62 0.24 52.42 -4.17 0.33 51.67 -3.40 0.29 3 0 99.94 -999 ? O3 CO3 A 1 >ASP~A 136 51.33 -7.92 -2.53 50.43 -9.78 -2.83 50.88 -8.85 -2.68 2 0 105.51 -999 ? O3 CO3 A 1 >GLU~A 137 57.87 -8.16 -1.35 57.63 -9.97 -2.42 57.75 -9.07 -1.88 2 0 100.87 -999 ? O3 CO3 A 1 >MET~A 138 55.05 -7.80 3.14 53.81 -5.31 6.14 54.43 -6.56 4.64 2 0 95.88 -999 ? O3 CO3 A 1 >ARG~A 139 49.50 -11.21 0.61 50.26 -13.43 -1.31 49.88 -12.32 -0.35 2 0 106.45 -999 ? O3 CO3 A 1 >LYS~A 140 54.56 -12.78 1.45 54.30 -12.57 -4.73 54.43 -12.68 -1.64 2 0 105.59 -999 ? O3 CO3 A 1 >GLU~A 141 58.72 -10.54 3.04 59.56 -8.63 3.22 59.14 -9.58 3.13 2 0 95.51 -999 ? O3 CO3 A 1 >VAL~A 142 54.80 -12.59 7.01 53.44 -11.24 8.04 54.12 -11.91 7.53 3 0 98.15 -999 ? O3 CO3 A 1 >LEU~A 143 52.90 -15.80 3.90 52.02 -17.62 3.05 52.46 -16.71 3.48 3 0 104.00 -999 ? O3 CO3 A 1 >MET~A 144 57.06 -17.02 4.90 60.69 -16.33 2.93 58.88 -16.67 3.92 2 0 99.11 -999 ? O3 CO3 A 1 >GLN~A 145 58.25 -15.31 10.82 59.32 -13.78 11.83 58.78 -14.55 11.33 2 0 93.50 -999 ? O3 CO3 A 1 >LEU~A 146 53.31 -17.71 9.56 52.12 -16.48 10.89 52.72 -17.09 10.23 3 0 100.43 -999 ? O3 CO3 A 1 >LEU~A 147 55.57 -21.04 5.97 53.83 -21.42 4.70 54.70 -21.23 5.34 3 0 104.11 -999 ? O3 CO3 A 1 >ASN~A 148 60.17 -20.20 8.97 61.08 -19.72 7.08 60.63 -19.96 8.03 2 0 98.47 -999 ? O3 CO3 A 1 >VAL~A 149 57.66 -21.52 12.43 57.02 -20.09 13.95 57.34 -20.81 13.19 3 0 98.18 -999 ? O3 CO3 A 1 >LYS~A 150 55.00 -24.07 11.49 49.91 -25.86 8.14 52.45 -24.97 9.82 2 0 108.38 -999 ? O3 CO3 A 1 >TYR~A 151 56.35 -26.59 7.65 53.87 -26.96 6.47 55.11 -26.78 7.06 3 0 106.29 -999 ? O3 CO3 A 1 >GLY.A 152 60.22 -25.89 12.43 60.28 -25.65 11.69 60.25 -25.77 12.06 1 0 100.03 -999 ? O3 CO3 A 1 >ARG.A 153 61.76 -23.88 6.41 58.98 -24.12 5.26 60.37 -24.00 5.84 2 0 103.34 -999 ? O3 CO3 A 1 >VAL.A 154 63.21 -21.82 12.82 62.55 -19.84 12.75 62.88 -20.83 12.78 3 0 95.07 -999 ? O3 CO3 A 1 >SER.A 155 62.79 -22.27 16.52 64.56 -23.75 17.21 63.68 -23.01 16.87 2 0 93.82 -999 ? O3 CO3 A 1 >ASP.A 156 63.73 -20.26 20.17 64.46 -21.10 21.85 64.10 -20.68 21.01 2 0 89.98 -999 ? O3 CO3 A 1 >PRO.A 157 58.61 -20.53 17.94 59.79 -19.17 19.19 59.20 -19.85 18.57 3 0 93.87 -999 ? O3 CO3 A 1 >ASN.A 158 58.95 -14.23 20.83 60.93 -13.90 20.29 59.94 -14.06 20.56 2 0 88.30 -999 ? O3 CO3 A 1 >GLY.A 159 55.01 -16.22 21.46 55.60 -16.77 21.70 55.31 -16.50 21.58 1 0 93.10 -999 ? O3 CO3 A 1 >GLY.A 160 55.75 -19.48 23.13 55.80 -19.44 22.33 55.77 -19.46 22.73 1 0 93.89 -999 ? O3 CO3 A 1 >ARG.A 161 55.59 -25.18 25.43 57.67 -26.28 27.37 56.63 -25.73 26.40 2 0 95.47 -999 ? O3 CO3 A 1 >VAL.A 162 54.20 -24.35 19.10 54.49 -23.72 17.13 54.34 -24.04 18.11 3 0 99.79 -999 ? O3 CO3 A 1 >ASN~A 163 51.44 -26.57 22.14 49.90 -25.23 21.87 50.67 -25.90 22.01 2 0 101.91 -999 ? O3 CO3 A 1 >LYS~A 164 49.54 -28.02 18.65 51.34 -30.27 22.90 50.44 -29.15 20.77 2 0 103.85 -999 ? O3 CO3 A 1 >ASP~A 165 46.49 -24.92 20.45 44.93 -26.00 21.19 45.71 -25.46 20.82 2 0 106.04 -999 ? O3 CO3 A 1 >VAL~A 166 49.47 -22.82 18.16 51.11 -21.85 19.06 50.29 -22.34 18.61 3 0 101.19 -999 ? O3 CO3 A 1 >GLU~A 167 50.45 -26.56 13.55 51.60 -28.20 13.05 51.02 -27.38 13.30 2 0 106.42 -999 ? O3 CO3 A 1 >GLU~A 168 45.47 -26.72 14.70 44.04 -27.65 15.95 44.76 -27.19 15.33 2 0 109.74 -999 ? O3 CO3 A 1 >ILE~A 169 46.32 -20.15 16.07 46.59 -18.96 16.85 46.46 -19.55 16.46 3 0 103.09 -999 ? O3 CO3 A 1 >ILE~A 170 50.57 -20.94 12.80 51.96 -20.79 13.07 51.27 -20.87 12.94 3 0 102.21 -999 ? O3 CO3 A 1 >SER~A 171 47.65 -22.50 9.82 48.27 -24.75 10.16 47.96 -23.62 9.99 2 0 107.77 -999 ? O3 CO3 A 1 >MET~A 172 44.61 -20.32 9.96 41.42 -19.47 12.27 43.01 -19.90 11.12 2 0 108.45 -999 ? O3 CO3 A 1 >ALA~A 173 46.71 -17.21 9.60 47.72 -16.67 10.61 47.22 -16.94 10.11 2 0 103.34 -999 ? O3 CO3 A 1 >VAL~A 174 48.62 -18.91 6.79 50.14 -20.46 6.60 49.38 -19.68 6.69 3 0 105.86 -999 ? O3 CO3 A 1 >ASP~A 175 44.09 -20.25 5.54 44.15 -22.33 5.31 44.12 -21.29 5.42 2 0 111.48 -999 ? O3 CO3 A 1 >ASP~A 176 44.28 -15.22 6.87 42.53 -15.69 7.95 43.41 -15.46 7.41 2 0 107.74 -999 ? O3 CO3 A 1 >LEU~A 177 48.99 -14.96 4.59 49.82 -13.69 6.17 49.41 -14.32 5.38 3 0 103.67 -999 ? O3 CO3 A 1 >GLU~A 178 48.69 -19.36 1.71 50.00 -19.55 0.14 49.35 -19.45 0.93 2 0 108.94 -999 ? O3 CO3 A 1 >ASN~A 179 42.64 -16.45 1.26 41.99 -18.45 0.92 42.31 -17.45 1.09 2 0 113.14 -999 ? O3 CO3 A 1 >MET.A 180 44.91 -12.42 0.38 46.10 -10.14 3.64 45.50 -11.28 2.01 2 0 104.79 -999 ? O3 CO3 A 1 >ASP.A 181 45.52 -10.57 -3.98 46.85 -9.77 -5.45 46.18 -10.17 -4.71 2 0 109.42 -999 ? O3 CO3 A 1 >LEU.A 182 47.83 -6.62 -0.30 47.15 -7.34 1.65 47.49 -6.98 0.67 3 0 104.08 -999 ? O3 CO3 A 1 >ASN.A 183 48.53 -6.31 -6.20 50.38 -7.36 -5.94 49.45 -6.84 -6.07 2 0 106.38 -999 ? O3 CO3 A 1 >PRO.A 184 48.41 -1.41 -6.49 46.75 -2.82 -5.93 47.58 -2.12 -6.21 3 0 106.21 -999 ? O3 CO3 A 1 >GLN.B 65 92.03 18.27 43.94 91.42 16.71 45.27 91.73 17.49 44.61 2 0 38.55 -999 ? O3 CO3 A 1 >ARG.B 66 87.64 21.94 48.50 89.98 22.19 50.50 88.81 22.06 49.50 2 0 34.60 -999 ? O1 CO3 A 1 >HIS.B 67 94.39 26.27 44.98 95.69 27.85 44.57 95.04 27.06 44.77 3 0 31.04 -999 ? O3 CO3 A 1 >ASN.B 68 92.31 24.23 40.27 93.55 23.09 41.58 92.93 23.66 40.92 2 0 35.56 -999 ? O3 CO3 A 1 >ASP.B 69 87.28 26.15 42.17 85.25 26.29 41.87 86.27 26.22 42.02 2 0 40.47 -999 ? O3 CO3 A 1 >PRO.B 70 87.26 27.90 37.01 87.60 28.76 39.06 87.43 28.33 38.03 3 0 40.19 -999 ? O3 CO3 A 1 >ARG.B 71 83.09 31.51 39.10 81.48 33.09 41.20 82.29 32.30 40.15 2 0 42.06 -999 ? O2 CO3 A 1 >ARG.B 72 90.31 29.00 45.72 92.91 30.52 45.17 91.61 29.76 45.44 2 0 31.34 -999 ? O3 CO3 A 1 >PRO.B 73 85.27 33.27 46.95 87.03 33.26 45.54 86.15 33.26 46.25 3 0 35.63 -999 ? O2 CO3 A 1 >PRO~B 74 90.82 35.99 44.30 90.17 34.80 46.10 90.50 35.40 45.20 3 0 32.03 -999 ? O2 CO3 A 1 >TRP~B 75 91.50 33.45 53.25 94.00 36.07 54.78 92.75 34.76 54.01 3 0 26.40 -999 ? O2 CO3 A 1 >PRO~B 76 94.35 37.83 49.24 92.36 37.77 50.27 93.36 37.80 49.76 3 0 26.97 -999 ? O2 CO3 A 1 >LEU~B 77 88.96 39.27 47.19 89.93 40.65 45.78 89.45 39.96 46.49 3 0 31.80 -999 ? O2 CO3 A 1 >LEU~B 78 87.17 35.69 50.81 85.63 34.36 51.58 86.40 35.03 51.19 3 0 33.12 -999 ? O2 CO3 A 1 >HIS~B 79 90.68 39.17 55.49 91.20 40.37 57.14 90.94 39.77 56.31 3 0 26.81 -999 ? O2 CO3 A 1 >GLN~B 80 88.47 44.14 51.36 89.41 44.90 49.59 88.94 44.52 50.47 2 0 30.67 -999 ? O2 CO3 A 1 >ARG~B 81 84.32 40.46 48.88 82.62 37.87 48.94 83.47 39.16 48.91 2 0 37.05 -999 ? O2 CO3 A 1 >VAL~B 82 84.24 39.79 55.78 84.62 37.78 56.57 84.43 38.78 56.18 3 0 33.26 -999 ? O2 CO3 A 1 >VAL~B 83 85.92 42.78 57.35 87.94 43.43 57.52 86.93 43.11 57.43 3 0 30.60 -999 ? O2 CO3 A 1 >LEU~B 84 82.80 44.92 54.52 83.49 46.32 53.04 83.14 45.62 53.78 3 0 35.27 -999 ? O2 CO3 A 1 >LEU~B 85 80.47 41.69 58.05 79.89 40.33 56.50 80.18 41.01 57.28 3 0 37.22 -999 ? O2 CO3 A 1 >ARG~B 86 83.12 42.99 64.04 85.98 43.91 64.41 84.55 43.45 64.22 2 0 31.31 -999 ? O2 CO3 A 1 >GLU~B 87 82.71 49.41 59.54 82.10 50.77 60.98 82.40 50.09 60.26 2 0 36.35 -999 ? O2 CO3 A 1 >GLY~B 88 77.51 46.61 58.60 78.18 47.01 58.20 77.84 46.81 58.40 1 0 40.14 -999 ? O2 CO3 A 1 >LYS.B 89 78.62 47.65 55.27 80.09 52.50 56.35 79.35 50.07 55.81 2 0 39.19 -999 ? O2 CO3 A 1 >GLY.B 90 79.34 45.36 52.43 78.60 45.27 52.68 78.97 45.32 52.55 1 0 39.23 -999 ? O2 CO3 A 1 >ALA~B 91 76.99 42.65 51.26 77.49 41.84 50.16 77.24 42.25 50.71 2 0 41.39 -999 ? O2 CO3 A 1 >PRO~B 92 75.29 43.98 54.78 75.84 42.00 54.01 75.56 42.99 54.39 3 0 42.29 -999 ? O2 CO3 A 1 >GLU~B 93 72.54 41.35 51.71 73.75 41.81 50.12 73.15 41.58 50.91 2 0 44.98 -999 ? O2 CO3 A 1 >ASP~B 94 77.00 37.71 50.83 76.00 38.20 49.05 76.50 37.95 49.94 2 0 43.21 -999 ? O2 CO3 A 1 >ILE~B 95 76.49 36.47 56.74 76.44 37.18 58.08 76.46 36.83 57.41 3 0 41.09 -999 ? O2 CO3 A 1 >ALA~B 96 76.15 32.66 54.71 74.72 32.21 54.47 75.44 32.43 54.59 2 0 43.92 -999 ? O2 CO3 A 1 >LEU~B 97 77.56 33.37 50.08 78.57 33.15 48.14 78.06 33.26 49.11 3 0 41.86 -999 ? O2 CO3 A 1 >MET~B 98 81.10 34.08 52.62 80.92 38.21 53.18 81.01 36.15 52.90 2 0 37.36 -999 ? O2 CO3 A 1 >TRP~B 99 79.55 29.58 57.99 83.21 29.02 59.07 81.38 29.30 58.53 3 0 37.49 -999 ? O1 CO3 A 1 >GLU~B 100 78.08 28.10 52.79 78.23 26.30 53.79 78.15 27.20 53.29 2 0 42.17 -999 ? O1 CO3 A 1 >GLN~B 101 82.29 31.38 49.15 82.23 33.29 48.33 82.26 32.34 48.74 2 0 38.27 -999 ? O2 CO3 A 1 >THR~B 102 85.65 29.84 53.73 85.40 31.27 55.38 85.52 30.56 54.55 2 0 33.77 -999 ? O1 CO3 A 1 >LYS~B 103 84.76 26.37 54.95 79.30 25.74 56.70 82.03 26.06 55.82 2 0 40.78 -999 ? O1 CO3 A 1 >HIS~B 104 83.98 24.44 49.14 84.24 23.28 47.41 84.11 23.86 48.27 3 0 39.50 -999 ? O1 CO3 A 1 >TYR~B 105 86.80 27.94 47.97 85.13 27.49 45.82 85.96 27.71 46.90 3 0 37.10 -999 ? O2 CO3 A 1 >TYR~B 106 90.18 29.97 51.90 90.49 31.12 49.38 90.33 30.55 50.64 3 0 30.92 -999 ? O2 CO3 A 1 >PRO.B 107 89.37 23.71 54.03 89.34 25.57 55.30 89.36 24.64 54.66 3 0 32.61 -999 ? O1 CO3 A 1 >ALA.B 108 92.55 25.86 57.56 93.88 25.37 56.94 93.21 25.62 57.25 2 0 27.87 -999 ? O1 CO3 A 1 >ASP.B 109 91.55 30.56 57.09 91.96 32.50 57.59 91.75 31.53 57.34 2 0 26.78 -999 ? O1 CO3 A 1 >TRP~B 110 95.19 31.15 61.74 95.29 34.76 63.04 95.24 32.95 62.39 3 0 22.86 -999 ? O1 CO3 A 1 >LEU~B 111 92.54 35.39 59.52 93.04 37.45 59.84 92.79 36.42 59.68 3 0 24.83 -999 ? O2 CO3 A 1 >ILE~B 112 87.83 34.36 57.42 87.40 34.55 56.16 87.61 34.45 56.79 3 0 30.64 -999 ? O2 CO3 A 1 >PRO~B 113 88.06 30.81 60.38 87.11 32.78 60.87 87.59 31.79 60.62 3 0 30.67 -999 ? O1 CO3 A 1 >LEU~B 114 89.51 35.06 64.41 90.39 36.30 65.96 89.95 35.68 65.19 3 0 27.55 -999 ? O1 CO3 A 1 >GLU~B 115 86.55 39.67 60.57 86.43 41.01 62.20 86.49 40.34 61.39 2 0 30.64 -999 ? O2 CO3 A 1 >LEU~B 116 83.16 34.70 61.39 82.76 34.99 59.27 82.96 34.85 60.33 3 0 34.68 -999 ? O1 CO3 A 1 >THR~B 117 83.40 35.41 65.82 84.61 34.23 67.16 84.00 34.82 66.49 2 0 33.19 -999 ? O1 CO3 A 1 >GLN~B 118 85.80 39.85 66.18 85.97 39.07 68.16 85.88 39.46 67.17 2 0 31.61 -999 ? O1 CO3 A 1 >VAL~B 119 80.41 39.49 63.92 80.20 39.49 61.78 80.31 39.49 62.85 3 0 36.80 -999 ? O2 CO3 A 1 >LEU~B 120 78.63 35.41 65.98 78.51 33.94 64.40 78.57 34.67 65.19 3 0 38.95 -999 ? O1 CO3 A 1 >LYS~B 121 79.62 38.40 69.12 84.82 39.19 72.60 82.22 38.80 70.86 2 0 33.67 -999 ? O1 CO3 A 1 >TYR~B 122 80.94 42.82 69.28 82.86 42.47 71.26 81.90 42.64 70.27 3 0 36.12 -999 ? O2 CO3 A 1 >SER~B 123 75.91 41.83 65.82 76.78 41.09 63.68 76.35 41.46 64.75 2 0 40.32 -999 ? O2 CO3 A 1 >SER~B 124 72.26 42.38 66.66 70.96 43.17 64.78 71.61 42.78 65.72 2 0 46.23 -999 ? O2 CO3 A 1 >GLY~B 125 69.82 39.53 67.15 69.84 40.16 66.59 69.83 39.85 66.87 1 0 47.53 -999 ? O2 CO3 A 1 >LYS~B 126 67.89 41.07 64.26 65.89 44.67 67.66 66.89 42.87 65.96 2 0 51.61 -999 ? O2 CO3 A 1 >TYR~B 127 73.14 41.73 61.03 75.06 41.82 59.02 74.10 41.78 60.03 3 0 43.04 -999 ? O2 CO3 A 1 >LEU~B 128 72.26 36.90 63.78 74.32 37.55 64.13 73.29 37.22 63.95 3 0 43.97 -999 ? O2 CO3 A 1 >GLN~B 129 67.37 36.04 64.91 67.49 33.94 65.30 67.43 34.99 65.11 2 0 50.04 -999 ? O1 CO3 A 1 >THR~B 130 67.55 37.92 59.27 67.07 39.99 58.94 67.31 38.96 59.10 2 0 50.12 -999 ? O2 CO3 A 1 >TYR~B 131 70.76 39.29 56.19 69.38 41.48 55.28 70.07 40.39 55.74 3 0 47.45 -999 ? O2 CO3 A 1 >VAL~B 132 71.63 33.63 58.37 73.14 33.30 59.91 72.39 33.46 59.14 3 0 45.41 -999 ? O1 CO3 A 1 >ALA.B 133 69.22 30.75 58.56 69.12 29.64 57.60 69.17 30.19 58.08 2 0 49.38 -999 ? O1 CO3 A 1 >ASP~B 134 70.81 27.60 61.61 70.59 26.72 63.50 70.70 27.16 62.55 2 0 48.26 -999 ? O1 CO3 A 1 >PRO~B 135 70.93 32.76 63.61 72.21 31.02 63.40 71.57 31.89 63.51 3 0 46.23 -999 ? O1 CO3 A 1 >ASP~B 136 72.73 28.17 67.40 73.73 27.78 69.22 73.23 27.98 68.31 2 0 45.32 -999 ? O1 CO3 A 1 >GLU~B 137 74.50 24.40 62.02 75.19 22.96 63.44 74.84 23.68 62.73 2 0 45.03 -999 ? O1 CO3 A 1 >MET~B 138 77.06 28.85 62.17 77.36 32.62 60.52 77.21 30.73 61.35 2 0 40.50 -999 ? O1 CO3 A 1 >ARG~B 139 77.47 29.95 69.30 76.74 27.09 70.12 77.11 28.52 69.71 2 0 42.75 -999 ? O1 CO3 A 1 >LYS~B 140 79.11 25.84 65.96 74.61 22.05 67.73 76.86 23.94 66.84 2 0 46.11 -999 ? O1 CO3 A 1 >GLU~B 141 78.90 24.94 60.96 78.06 25.24 59.02 78.48 25.09 59.99 2 0 41.79 -999 ? O1 CO3 A 1 >VAL~B 142 83.09 28.56 63.17 82.91 30.76 63.01 83.00 29.66 63.09 3 0 35.51 -999 ? O1 CO3 A 1 >LEU~B 143 82.90 26.51 67.53 83.49 26.09 69.57 83.19 26.30 68.55 3 0 36.72 -999 ? O1 CO3 A 1 >MET~B 144 84.81 23.69 64.76 82.95 20.55 62.81 83.88 22.12 63.78 2 0 38.99 -999 ? O1 CO3 A 1 >GLN~B 145 88.02 26.75 60.30 87.55 27.24 58.28 87.79 26.99 59.29 2 0 32.38 -999 ? O1 CO3 A 1 >LEU~B 146 88.51 28.30 65.86 88.34 30.42 65.40 88.43 29.36 65.63 3 0 30.49 -999 ? O1 CO3 A 1 >LEU~B 147 88.39 23.14 67.64 87.54 23.56 69.62 87.97 23.35 68.63 3 0 33.63 -999 ? O1 CO3 A 1 >ASN~B 148 89.97 22.25 62.40 88.47 20.77 62.17 89.22 21.51 62.29 2 0 34.13 -999 ? O1 CO3 A 1 >VAL~B 149 93.29 24.96 63.42 93.35 26.92 62.41 93.32 25.94 62.92 3 0 27.30 -999 ? O1 CO3 A 1 >LYS~B 150 94.30 25.04 67.11 93.09 25.85 73.23 93.70 25.45 70.17 2 0 29.22 -999 ? O1 CO3 A 1 >TYR~B 151 93.33 20.91 69.43 92.54 21.96 71.90 92.94 21.44 70.67 3 0 30.89 -999 ? O1 CO3 A 1 >GLY.B 152 96.43 21.08 64.00 95.76 20.74 64.15 96.10 20.91 64.08 1 0 27.52 -999 ? O1 CO3 A 1 >ARG.B 153 90.93 18.01 64.60 89.58 19.16 67.05 90.26 18.59 65.83 2 0 34.27 -999 ? O1 CO3 A 1 >VAL.B 154 94.23 21.28 59.28 92.30 22.32 59.25 93.26 21.80 59.27 3 0 29.85 -999 ? O1 CO3 A 1 >SER.B 155 97.38 22.70 57.75 98.92 20.83 57.88 98.15 21.77 57.81 2 0 26.46 -999 ? O1 CO3 A 1 >ASP.B 156 98.99 25.53 54.91 100.99 25.23 54.50 99.99 25.38 54.70 2 0 23.16 -999 ? O1 CO3 A 1 >PRO.B 157 97.32 27.86 59.80 96.94 28.13 57.60 97.13 28.00 58.70 3 0 23.46 -999 ? O1 CO3 A 1 >ASN.B 158 94.68 31.93 54.49 93.87 30.24 53.47 94.27 31.08 53.98 2 0 26.91 -999 ? O1 CO3 A 1 >GLY.B 159 96.28 34.03 58.17 96.77 33.40 58.06 96.53 33.72 58.12 1 0 22.20 -999 ? O1 CO3 A 1 >GLY.B 160 99.81 32.78 58.80 99.19 32.35 59.12 99.50 32.57 58.96 1 0 19.12 -999 ? O1 CO3 A 1 >ARG.B 161 104.78 28.84 62.30 106.18 30.52 64.39 105.48 29.68 63.35 2 0 14.02 -999 ? O1 CO3 A 1 >VAL.B 162 99.93 29.64 64.46 98.11 28.66 64.89 99.02 29.15 64.68 3 0 20.79 -999 ? O1 CO3 A 1 >ASN~B 163 103.38 31.83 66.81 102.35 33.61 66.80 102.87 32.72 66.81 2 0 16.20 -999 ? O1 CO3 A 1 >LYS~B 164 101.89 30.78 70.60 102.95 30.77 76.25 102.42 30.78 73.42 2 0 20.89 -999 ? O1 CO3 A 1 >ASP~B 165 100.74 35.41 69.83 101.79 36.42 71.33 101.27 35.92 70.58 2 0 17.53 -999 ? O1 CO3 A 1 >VAL~B 166 97.88 32.92 67.48 98.02 32.81 65.32 97.95 32.86 66.40 3 0 20.48 -999 ? O1 CO3 A 1 >GLU~B 167 97.15 27.48 70.45 98.34 26.31 71.73 97.74 26.90 71.09 2 0 24.26 -999 ? O1 CO3 A 1 >GLU~B 168 98.17 32.40 73.82 99.32 33.76 75.01 98.75 33.08 74.42 2 0 21.97 -999 ? O1 CO3 A 1 >ILE~B 169 94.35 35.46 69.17 94.00 36.35 67.97 94.18 35.91 68.57 3 0 23.83 -999 ? O1 CO3 A 1 >ILE~B 170 92.79 30.14 67.96 93.05 29.33 66.87 92.92 29.74 67.42 3 0 26.35 -999 ? O1 CO3 A 1 >SER~B 171 91.59 30.02 72.33 93.51 28.73 73.00 92.55 29.38 72.67 2 0 27.59 -999 ? O1 CO3 A 1 >MET~B 172 89.87 33.27 73.28 90.24 37.42 73.77 90.06 35.34 73.52 2 0 28.94 -999 ? O1 CO3 A 1 >ALA~B 173 87.63 33.19 70.23 88.07 33.20 68.79 87.85 33.20 69.51 2 0 30.22 -999 ? O1 CO3 A 1 >VAL~B 174 86.88 29.57 71.09 87.87 27.60 71.00 87.38 28.59 71.05 3 0 32.55 -999 ? O1 CO3 A 1 >ASP~B 175 86.58 31.28 75.70 88.10 30.10 76.51 87.34 30.69 76.11 2 0 33.16 -999 ? O1 CO3 A 1 >ASP~B 176 84.21 34.61 72.34 85.54 35.92 73.33 84.88 35.26 72.83 2 0 33.34 -999 ? O1 CO3 A 1 >LEU~B 177 82.54 30.41 69.67 82.86 31.10 67.66 82.70 30.75 68.67 3 0 35.91 -999 ? O1 CO3 A 1 >GLU~B 178 82.57 26.33 74.45 82.22 24.76 73.13 82.39 25.55 73.79 2 0 39.05 -999 ? O1 CO3 A 1 >ASN~B 179 80.78 31.92 76.59 81.86 31.10 78.15 81.32 31.51 77.37 2 0 39.12 -999 ? O1 CO3 A 1 >MET.B 180 77.69 32.07 73.05 78.48 33.93 69.56 78.09 33.00 71.30 2 0 39.56 -999 ? O1 CO3 A 1 >ASP.B 181 73.28 30.60 73.41 71.80 29.28 72.75 72.54 29.94 73.08 2 0 47.40 -999 ? O1 CO3 A 1 >LEU.B 182 73.69 32.48 67.93 75.43 33.71 67.96 74.56 33.09 67.95 3 0 43.33 -999 ? O1 CO3 A 1 >ASN.B 183 69.31 29.26 70.10 69.47 27.64 68.78 69.39 28.45 69.44 2 0 49.40 -999 ? O1 CO3 A 1 >PRO.B 184 65.92 32.24 67.89 66.70 31.90 69.92 66.31 32.07 68.91 3 0 51.69 -999 ? O1 CO3 A 1 >ARG.C 71 56.16 37.28 0.55 57.53 38.02 -1.96 56.85 37.65 -0.71 2 0 87.59 -999 ? O2 CO3 A 1 >ARG.C 72 55.49 34.95 9.31 54.41 33.02 11.36 54.95 33.98 10.34 2 0 81.08 -999 ? O2 CO3 A 1 >PRO.C 73 51.97 33.13 3.88 52.16 34.84 5.19 52.06 33.98 4.53 3 0 87.18 -999 ? O2 CO3 A 1 >PRO~C 74 49.11 38.02 7.02 49.52 35.95 7.29 49.32 36.98 7.16 3 0 87.39 -999 ? O2 CO3 A 1 >TRP~C 75 47.37 29.82 10.37 44.48 29.82 13.03 45.92 29.82 11.70 3 0 87.96 -999 ? O2 CO3 A 1 >PRO~C 76 44.59 35.59 10.89 44.67 34.15 9.16 44.63 34.87 10.02 3 0 89.49 -999 ? O2 CO3 A 1 >LEU~C 77 45.54 36.19 4.79 44.57 38.15 4.64 45.05 37.17 4.72 3 0 92.23 -999 ? O2 CO3 A 1 >LEU~C 78 47.35 31.21 5.40 48.77 29.85 4.44 48.06 30.53 4.92 3 0 90.30 -999 ? O2 CO3 A 1 >HIS~C 79 41.32 29.56 7.87 39.45 28.67 8.16 40.39 29.12 8.02 3 0 94.64 -999 ? O2 CO3 A 1 >GLN~C 80 39.28 34.29 3.48 39.27 36.32 2.83 39.28 35.31 3.15 2 0 97.98 -999 ? O2 CO3 A 1 >ARG~C 81 45.73 32.72 -0.25 48.68 32.18 0.30 47.20 32.45 0.03 2 0 92.66 -999 ? O2 CO3 A 1 >VAL~C 82 42.17 27.31 1.85 42.36 25.90 3.56 42.27 26.61 2.70 3 0 96.66 -999 ? O2 CO3 A 1 >VAL~C 83 38.51 28.10 2.33 37.40 28.85 3.95 37.96 28.48 3.14 3 0 99.51 -999 ? O2 CO3 A 1 >LEU~C 84 39.16 31.09 -1.45 38.38 33.03 -1.21 38.77 32.06 -1.33 3 0 101.23 -999 ? O2 CO3 A 1 >LEU~C 85 40.86 25.87 -1.99 42.75 26.30 -2.70 41.81 26.08 -2.34 3 0 100.26 -999 ? O2 CO3 A 1 >ARG~C 86 36.20 22.68 0.38 34.37 21.85 2.64 35.29 22.26 1.51 2 0 103.69 -999 ? O2 CO3 A 1 >GLU~C 87 33.78 28.40 -0.31 32.06 27.24 -0.08 32.92 27.82 -0.19 2 0 106.28 -999 ? O2 CO3 A 1 >GLY~C 88 35.91 27.08 -5.62 35.81 27.76 -5.11 35.86 27.42 -5.37 1 0 106.68 -999 ? O2 CO3 A 1 >LYS.C 89 35.90 30.80 -5.20 32.58 34.42 -3.22 34.24 32.61 -4.21 2 0 107.07 -999 ? O2 CO3 A 1 >GLY.C 90 39.34 32.14 -5.93 39.02 31.67 -6.44 39.18 31.90 -6.18 1 0 103.74 -999 ? O2 CO3 A 1 >ALA.C 91 42.38 30.89 -7.82 43.62 31.69 -7.88 43.00 31.29 -7.85 2 0 101.95 -999 ? O2 CO3 A 1 >PRO.C 92 42.15 27.53 -10.30 42.68 27.86 -8.19 42.42 27.69 -9.25 3 0 104.19 -999 ? O2 CO3 A 1 >GLU~C 93 46.81 28.15 -10.82 45.27 29.47 -11.32 46.04 28.81 -11.07 2 0 103.41 -999 ? O2 CO3 A 1 >ASP~C 94 45.72 29.74 -4.40 46.47 30.60 -2.68 46.10 30.17 -3.54 2 0 96.45 -999 ? O2 CO3 A 1 >ILE~C 95 45.48 23.92 -4.27 45.26 22.70 -4.47 45.37 23.31 -4.37 3 0 99.42 -999 ? O2 CO3 A 1 >ALA~C 96 49.99 24.64 -4.17 50.70 24.48 -5.43 50.35 24.56 -4.80 2 0 96.18 -999 ? O2 CO3 A 1 >LEU~C 97 51.07 29.30 -3.53 52.03 31.05 -2.76 51.55 30.18 -3.14 3 0 93.17 -999 ? O2 CO3 A 1 >MET~C 98 48.96 27.81 -0.04 46.58 26.14 1.82 47.77 26.97 0.89 2 0 93.99 -999 ? O2 CO3 A 1 >TRP~C 99 51.13 20.88 0.71 50.20 20.64 4.52 50.67 20.76 2.62 3 0 91.47 -999 ? O2 CO3 A 1 >GLU~C 100 54.37 24.40 -1.57 55.35 22.66 -0.95 54.86 23.53 -1.26 2 0 90.14 -999 ? O3 CO3 A 1 >GLN~C 101 53.11 30.26 1.23 52.17 32.10 0.86 52.64 31.18 1.04 2 0 89.75 -999 ? O2 CO3 A 1 >THR~C 102 51.67 26.34 5.51 49.68 25.64 5.60 50.67 25.99 5.56 2 0 89.33 -999 ? O2 CO3 A 1 >LYS~C 103 54.26 23.69 5.86 55.14 20.38 1.34 54.70 22.04 3.60 2 0 89.17 -999 ? O3 CO3 A 1 >HIS~C 104 58.60 27.90 5.17 60.13 29.26 5.52 59.36 28.58 5.34 3 0 81.95 -999 ? O2 CO3 A 1 >TYR~C 105 55.67 30.80 6.64 57.37 31.99 4.89 56.52 31.39 5.76 3 0 83.33 -999 ? O2 CO3 A 1 >TYR~C 106 51.19 28.88 9.66 51.03 31.65 9.55 51.11 30.26 9.60 3 0 85.04 -999 ? O2 CO3 A 1 >PRO.C 107 56.13 24.72 11.04 53.97 24.12 10.60 55.05 24.42 10.82 3 0 82.22 -999 ? O2 CO3 A 1 >ALA.C 108 52.24 22.92 13.92 52.88 23.41 15.22 52.56 23.17 14.57 2 0 81.46 -999 ? O2 CO3 A 1 >ASP.C 109 48.60 25.32 11.77 46.54 25.76 11.61 47.57 25.54 11.69 2 0 88.12 -999 ? O2 CO3 A 1 >TRP~C 110 45.58 22.43 15.78 41.76 23.23 15.34 43.67 22.83 15.56 3 0 88.84 -999 ? O2 CO3 A 1 >LEU~C 111 42.87 25.41 11.77 41.06 26.58 11.60 41.97 25.99 11.69 3 0 91.74 -999 ? O2 CO3 A 1 >ILE~C 112 45.74 25.49 7.39 46.36 26.57 6.70 46.05 26.03 7.05 3 0 91.15 -999 ? O2 CO3 A 1 >PRO~C 113 47.16 21.31 8.69 45.40 21.63 7.52 46.28 21.47 8.11 3 0 91.20 -999 ? O2 CO3 A 1 >LEU~C 114 41.33 20.52 9.62 40.84 19.39 11.30 41.09 19.96 10.46 3 0 94.30 -999 ? O2 CO3 A 1 >GLU~C 115 40.24 24.62 6.93 38.21 25.07 6.92 39.22 24.85 6.93 2 0 97.61 -999 ? O2 CO3 A 1 >LEU~C 116 44.22 21.19 3.13 45.42 21.50 1.41 44.82 21.34 2.27 3 0 95.90 -999 ? O2 CO3 A 1 >THR~C 117 41.67 17.60 3.97 42.04 16.25 5.60 41.86 16.93 4.78 2 0 97.17 -999 ? O2 CO3 A 1 >GLN~C 118 37.04 19.36 5.15 36.22 17.42 5.46 36.63 18.39 5.31 2 0 101.53 -999 ? O2 CO3 A 1 >VAL~C 119 39.42 20.12 -0.23 40.46 21.92 -0.86 39.94 21.02 -0.54 3 0 101.41 -999 ? O2 CO3 A 1 >LEU~C 120 42.48 16.35 -0.38 44.46 17.18 -0.79 43.47 16.77 -0.59 3 0 99.72 -999 ? O3 CO3 A 1 >LYS~C 121 38.40 14.72 0.05 34.85 13.32 5.06 36.62 14.02 2.56 2 0 103.87 -999 ? O2 CO3 A 1 >TYR~C 122 34.17 16.63 -0.45 33.04 15.61 1.88 33.60 16.12 0.71 3 0 106.60 -999 ? O2 CO3 A 1 >SER.C 123 38.05 17.09 -5.31 39.14 19.18 -4.71 38.59 18.14 -5.01 2 0 105.00 -999 ? O2 CO3 A 1 >SER~C 124 38.24 15.14 -8.56 37.56 16.72 -10.27 37.90 15.93 -9.41 2 0 110.28 -999 ? O3 CO3 A 1 >GLY~C 125 41.50 13.68 -9.86 40.89 14.23 -10.17 41.20 13.95 -10.01 1 0 107.83 -999 ? O3 CO3 A 1 >LYS~C 126 40.38 15.83 -12.75 36.03 14.02 -16.07 38.21 14.92 -14.41 2 0 115.78 -999 ? O3 CO3 A 1 >TYR~C 127 40.00 20.68 -9.02 40.75 22.90 -7.59 40.37 21.79 -8.31 3 0 105.93 -999 ? O2 CO3 A 1 >LEU~C 128 43.12 16.40 -7.58 43.07 17.08 -5.51 43.09 16.74 -6.55 3 0 103.81 -999 ? O3 CO3 A 1 >GLN~C 129 47.19 15.06 -12.54 48.86 14.70 -11.29 48.03 14.88 -11.92 2 0 103.49 -999 ? O3 CO3 A 1 >THR~C 130 45.52 19.82 -13.10 43.94 20.65 -14.22 44.73 20.23 -13.66 2 0 107.68 -999 ? O3 CO3 A 1 >TYR~C 131 44.53 23.33 -10.50 42.62 24.22 -12.33 43.57 23.77 -11.41 3 0 105.44 -999 ? O2 CO3 A 1 >VAL~C 132 48.62 19.58 -7.90 47.99 19.14 -5.87 48.31 19.36 -6.89 3 0 99.78 -999 ? O3 CO3 A 1 >ALA.C 133 51.70 17.95 -9.45 53.13 18.48 -9.41 52.42 18.22 -9.43 2 0 98.45 -999 ? O3 CO3 A 1 >ASP~C 134 52.94 14.50 -6.52 52.96 12.41 -6.12 52.95 13.46 -6.32 2 0 97.71 -999 ? O3 CO3 A 1 >PRO~C 135 47.29 14.87 -7.57 48.72 14.92 -5.86 48.01 14.89 -6.71 3 0 100.86 -999 ? O3 CO3 A 1 >ASP~C 136 48.89 10.32 -3.97 48.25 8.93 -2.54 48.57 9.63 -3.25 2 0 99.55 -999 ? O3 CO3 A 1 >GLU~C 137 54.59 13.53 -2.09 55.01 11.80 -0.92 54.80 12.67 -1.51 2 0 92.96 -999 ? O3 CO3 A 1 >MET~C 138 50.33 16.20 -0.94 48.01 19.48 -2.04 49.17 17.84 -1.49 2 0 96.72 -999 ? O3 CO3 A 1 >ARG~C 139 45.94 10.81 0.07 47.42 8.26 0.83 46.68 9.53 0.45 2 0 98.23 -999 ? O3 CO3 A 1 >LYS~C 140 50.46 12.35 2.67 52.84 7.80 -0.51 51.65 10.08 1.08 2 0 95.42 -999 ? O3 CO3 A 1 >GLU~C 141 53.83 16.34 1.93 54.33 17.90 0.59 54.08 17.12 1.26 2 0 90.80 -999 ? O3 CO3 A 1 >VAL~C 142 48.88 16.69 5.21 47.02 17.56 4.43 47.95 17.13 4.82 3 0 92.93 -999 ? O3 CO3 A 1 >LEU~C 143 48.67 12.05 6.40 47.75 10.25 7.17 48.21 11.15 6.78 3 0 93.17 -999 ? O3 CO3 A 1 >MET~C 144 52.10 13.78 8.46 55.89 13.23 7.84 54.00 13.51 8.15 2 0 86.24 -999 ? O3 CO3 A 1 >GLN~C 145 50.78 19.74 9.53 51.38 21.61 8.81 51.08 20.68 9.17 2 0 86.83 -999 ? O2 CO3 A 1 >LEU~C 146 47.25 15.79 10.77 45.50 16.85 10.30 46.37 16.32 10.54 3 0 90.96 -999 ? O2 CO3 A 1 >LEU~C 147 50.69 12.16 12.30 49.45 10.47 11.88 50.07 11.32 12.09 3 0 88.67 -999 ? O3 CO3 A 1 >ASN~C 148 53.91 16.50 13.27 55.27 15.53 12.01 54.59 16.02 12.64 2 0 83.49 -999 ? O3 CO3 A 1 >VAL~C 149 50.45 17.84 15.70 49.44 19.55 14.85 49.95 18.69 15.28 3 0 84.87 -999 ? O2 CO3 A 1 >LYS~C 150 48.51 15.04 17.34 45.55 9.54 17.36 47.03 12.29 17.35 2 0 90.03 -999 ? O3 CO3 A 1 >TYR~C 151 51.14 11.36 18.32 49.21 9.39 17.95 50.18 10.38 18.14 3 0 85.66 -999 ? O3 CO3 A 1 >GLY.C 152 53.43 16.93 19.96 53.63 16.37 19.43 53.53 16.65 19.69 1 0 80.07 -999 ? O2 CO3 A 1 >ARG.C 153 55.83 12.67 15.65 54.19 10.22 14.82 55.01 11.44 15.24 2 0 84.36 -999 ? O3 CO3 A 1 >VAL.C 154 56.29 19.56 16.00 55.05 20.75 14.65 55.67 20.15 15.32 3 0 80.00 -999 ? O2 CO3 A 1 >SER.C 155 57.05 22.61 18.13 58.03 22.78 20.35 57.54 22.70 19.24 2 0 74.61 -999 ? O2 CO3 A 1 >ASP.C 156 54.78 25.41 15.11 54.86 27.16 13.93 54.82 26.28 14.52 2 0 79.94 -999 ? O2 CO3 A 1 >PRO.C 157 55.80 29.75 17.50 54.15 28.23 17.66 54.97 28.99 17.58 3 0 77.40 -999 ? O2 CO3 A 1 >ASN.C 158 52.31 29.95 13.74 54.12 30.92 14.09 53.21 30.44 13.91 2 0 79.86 -999 ? O2 CO3 A 1 >GLY.C 159 48.19 28.02 14.46 48.28 28.37 15.19 48.24 28.20 14.82 1 0 84.80 -999 ? O2 CO3 A 1 >GLY.C 160 45.19 26.90 16.46 45.77 26.65 16.72 45.48 26.77 16.59 1 0 86.36 -999 ? O2 CO3 A 1 >ARG.C 161 48.42 27.34 20.10 50.52 26.12 18.25 49.47 26.73 19.17 2 0 81.12 -999 ? O2 CO3 A 1 >VAL.C 162 45.46 21.59 20.48 46.72 19.88 20.48 46.09 20.73 20.48 3 0 84.78 -999 ? O2 CO3 A 1 >ASN~C 163 42.69 20.86 24.00 40.80 21.15 23.14 41.74 21.00 23.57 2 0 87.95 -999 ? O2 CO3 A 1 >LYS~C 164 41.62 16.75 23.69 39.31 12.39 26.33 40.46 14.57 25.01 2 0 90.27 -999 ? O2 CO3 A 1 >ASP~C 165 37.81 19.17 21.88 36.17 18.67 23.07 36.99 18.92 22.47 2 0 92.59 -999 ? O2 CO3 A 1 >VAL~C 166 40.96 19.16 18.79 42.03 21.04 18.43 41.50 20.10 18.61 3 0 89.70 -999 ? O2 CO3 A 1 >GLU~C 167 43.88 13.77 19.93 45.02 13.02 21.53 44.45 13.39 20.73 2 0 87.32 -999 ? O2 CO3 A 1 >GLU~C 168 37.41 12.73 18.73 38.40 10.89 18.36 37.90 11.81 18.54 2 0 94.95 -999 ? O2 CO3 A 1 >ILE~C 169 38.13 17.19 14.84 37.63 18.43 15.26 37.88 17.81 15.05 3 0 95.02 -999 ? O2 CO3 A 1 >ILE~C 170 43.71 15.90 14.85 45.00 16.56 15.03 44.36 16.23 14.94 3 0 90.18 -999 ? O2 CO3 A 1 >SER~C 171 42.08 11.75 14.27 42.63 10.99 16.51 42.35 11.37 15.39 2 0 92.34 -999 ? O2 CO3 A 1 >MET~C 172 38.92 11.91 12.16 35.65 13.62 14.07 37.29 12.76 13.12 2 0 98.45 -999 ? O2 CO3 A 1 >ALA~C 173 40.79 13.86 9.51 41.35 15.28 9.70 41.07 14.57 9.60 2 0 95.65 -999 ? O2 CO3 A 1 >VAL~C 174 43.72 11.45 9.71 45.34 10.97 11.08 44.53 11.21 10.39 3 0 93.93 -999 ? O3 CO3 A 1 >ASP~C 175 40.10 8.25 9.96 39.30 6.35 9.48 39.70 7.30 9.72 2 0 100.05 -999 ? O3 CO3 A 1 >ASP~C 176 39.29 11.87 6.10 37.28 12.05 6.72 38.28 11.96 6.41 2 0 101.39 -999 ? O2 CO3 A 1 >LEU~C 177 44.34 11.80 5.29 44.57 13.96 5.03 44.46 12.88 5.16 3 0 96.46 -999 ? O3 CO3 A 1 >GLU~C 178 45.57 7.09 7.48 45.35 6.42 9.39 45.46 6.75 8.44 2 0 95.39 -999 ? O3 CO3 A 1 >ASN~C 179 40.60 5.86 4.03 41.06 4.22 5.33 40.83 5.04 4.68 2 0 101.64 -999 ? O3 CO3 A 1 >MET.C 180 42.01 8.28 -0.04 41.57 12.34 0.76 41.79 10.31 0.36 2 0 101.40 -999 ? O3 CO3 A 1 >ASP.C 181 41.76 8.57 -2.74 40.75 8.50 -4.50 41.25 8.53 -3.62 2 0 106.29 -999 ? O3 CO3 A 1 >LEU.C 182 44.66 11.64 -4.70 43.65 12.82 -3.17 44.16 12.23 -3.93 3 0 102.43 -999 ? O3 CO3 A 1 >ASN.C 183 45.86 10.01 -9.38 45.79 9.74 -11.47 45.82 9.87 -10.42 2 0 106.94 -999 ? O3 CO3 A 1 >ARG.D 71 105.41 47.55 82.37 103.88 49.36 84.33 104.65 48.46 83.35 2 0 26.81 -999 ? O1 CO3 A 1 >ARG.D 72 103.90 40.00 76.63 105.46 40.89 74.14 104.68 40.44 75.39 2 0 15.99 -999 ? O1 CO3 A 1 >PRO.D 73 99.64 45.30 77.17 100.08 43.19 77.85 99.86 44.25 77.51 3 0 22.93 -999 ? O1 CO3 A 1 >PRO~D 74 97.35 39.23 78.83 98.32 40.14 77.04 97.83 39.69 77.93 3 0 24.21 -999 ? O1 CO3 A 1 >TRP~D 75 98.87 40.73 69.97 97.81 37.94 67.57 98.34 39.34 68.77 3 0 19.63 -999 ? O1 CO3 A 1 >PRO~D 76 95.40 36.54 73.28 95.11 38.63 72.80 95.26 37.58 73.04 3 0 24.02 -999 ? O1 CO3 A 1 >LEU~D 77 93.75 40.88 76.68 92.40 40.61 78.16 93.07 40.74 77.42 3 0 27.95 -999 ? O1 CO3 A 1 >LEU~D 78 96.51 44.04 73.37 97.49 45.92 73.01 97.00 44.98 73.19 3 0 23.21 -999 ? O1 CO3 A 1 >HIS~D 79 92.67 41.40 68.40 91.37 41.12 66.80 92.02 41.26 67.60 3 0 25.63 -999 ? O2 CO3 A 1 >GLN~D 80 88.15 41.64 73.50 87.72 40.52 75.25 87.94 41.08 74.38 2 0 31.81 -999 ? O1 CO3 A 1 >ARG~D 81 92.43 46.52 76.87 94.63 48.66 76.75 93.53 47.59 76.81 2 0 27.84 -999 ? O2 CO3 A 1 >VAL~D 82 91.08 47.50 70.05 92.88 47.79 68.83 91.98 47.64 69.44 3 0 26.97 -999 ? O2 CO3 A 1 >VAL~D 83 88.09 45.56 68.69 87.45 43.53 68.23 87.77 44.55 68.46 3 0 30.18 -999 ? O2 CO3 A 1 >LEU~D 84 86.25 46.90 72.97 85.19 45.06 73.57 85.72 45.98 73.27 3 0 33.63 -999 ? O2 CO3 A 1 >LEU~D 85 88.06 51.02 69.51 89.69 51.98 70.60 88.87 51.50 70.06 3 0 31.12 -999 ? O2 CO3 A 1 >ARG~D 86 86.05 49.28 64.44 85.58 47.47 62.07 85.81 48.38 63.26 2 0 32.17 -999 ? O2 CO3 A 1 >GLU~D 87 82.69 46.05 68.34 81.45 46.19 66.64 82.07 46.12 67.49 2 0 36.28 -999 ? O2 CO3 A 1 >GLY~D 88 81.83 50.26 72.66 81.30 50.29 72.01 81.56 50.28 72.34 1 0 37.93 -999 ? O2 CO3 A 1 >LYS.D 89 78.89 52.40 73.78 77.21 47.65 77.45 78.05 50.03 75.62 2 0 43.21 -999 ? O2 CO3 A 1 >GLY.D 90 80.39 55.79 74.61 80.97 55.26 74.38 80.68 55.53 74.49 1 0 41.48 -999 ? O2 CO3 A 1 >ALA.D 91 83.89 57.07 75.17 84.25 58.02 76.25 84.07 57.54 75.71 2 0 39.59 -999 ? O2 CO3 A 1 >PRO.D 92 87.37 56.55 72.93 86.29 55.34 74.32 86.83 55.95 73.63 3 0 35.65 -999 ? O2 CO3 A 1 >GLU.D 93 88.36 51.45 77.01 86.96 51.77 78.60 87.66 51.61 77.80 2 0 35.96 -999 ? O2 CO3 A 1 >ASP~D 94 93.90 55.40 76.98 95.29 56.86 76.57 94.60 56.13 76.78 2 0 30.57 -999 ? O2 CO3 A 1 >ILE~D 95 92.83 55.30 71.15 91.92 55.29 70.03 92.37 55.29 70.59 3 0 29.78 -999 ? O2 CO3 A 1 >ALA~D 96 96.96 55.90 72.57 97.31 57.24 73.03 97.14 56.57 72.80 2 0 27.82 -999 ? O2 CO3 A 1 >LEU~D 97 96.97 53.22 76.59 98.03 52.05 78.14 97.50 52.64 77.36 3 0 27.38 -999 ? O2 CO3 A 1 >MET~D 98 96.66 50.52 73.21 92.57 50.13 72.80 94.61 50.33 73.00 2 0 28.24 -999 ? O2 CO3 A 1 >TRP~D 99 99.90 54.27 68.02 100.72 51.10 65.83 100.31 52.69 66.92 3 0 21.01 -999 ? O2 CO3 A 1 >GLU~D 100 102.68 54.42 73.65 103.47 55.40 71.98 103.08 54.91 72.81 2 0 22.14 -999 ? O2 CO3 A 1 >GLN~D 101 100.29 49.07 76.05 98.66 48.45 77.14 99.48 48.76 76.59 2 0 24.87 -999 ? O2 CO3 A 1 >THR~D 102 101.30 47.43 70.43 99.70 47.88 69.07 100.50 47.65 69.75 2 0 19.93 -999 ? O2 CO3 A 1 >LYS~D 103 104.25 49.36 69.16 103.69 55.02 69.17 103.97 52.19 69.16 2 0 20.65 -999 ? O2 CO3 A 1 >HIS~D 104 107.18 49.00 74.47 108.80 48.89 75.79 107.99 48.94 75.13 3 0 17.72 -999 ? O2 CO3 A 1 >TYR~D 105 104.50 45.11 75.21 105.19 46.03 77.63 104.85 45.57 76.42 3 0 19.05 -999 ? O1 CO3 A 1 >TYR~D 106 102.13 42.74 70.53 101.32 41.32 72.78 101.73 42.03 71.65 3 0 17.78 -999 ? O1 CO3 A 1 >PRO.D 107 108.01 45.27 68.59 106.06 45.37 67.47 107.04 45.32 68.03 3 0 12.40 -999 ? O2 CO3 A 1 >ALA.D 108 105.99 43.04 64.32 106.99 41.90 64.35 106.49 42.47 64.34 2 0 10.36 -999 ? O2 CO3 A 1 >ASP.D 109 101.39 42.56 65.83 99.40 41.85 65.54 100.39 42.21 65.68 2 0 18.01 -999 ? O2 CO3 A 1 >TRP~D 110 101.06 40.04 60.57 97.40 38.68 60.20 99.23 39.36 60.39 3 0 18.00 -999 ? O2 CO3 A 1 >LEU~D 111 96.46 40.81 63.87 94.50 39.89 64.19 95.48 40.35 64.03 3 0 21.68 -999 ? O2 CO3 A 1 >ILE~D 112 96.88 45.04 67.03 96.95 45.08 68.37 96.92 45.06 67.70 3 0 21.30 -999 ? O2 CO3 A 1 >PRO~D 113 99.57 46.63 63.51 97.34 46.90 63.62 98.46 46.77 63.57 3 0 19.56 -999 ? O2 CO3 A 1 >LEU~D 114 94.61 44.70 60.04 95.73 44.10 58.26 95.17 44.40 59.15 3 0 22.39 -999 ? O2 CO3 A 1 >GLU~D 115 90.89 44.68 64.78 88.91 45.13 64.16 89.90 44.90 64.47 2 0 28.54 -999 ? O2 CO3 A 1 >LEU~D 116 94.58 50.30 64.74 94.83 51.54 66.47 94.70 50.92 65.61 3 0 24.73 -999 ? O2 CO3 A 1 >THR~D 117 93.03 50.77 60.51 94.32 50.35 58.81 93.68 50.56 59.66 2 0 24.87 -999 ? O2 CO3 A 1 >GLN~D 118 89.02 47.40 60.11 89.33 47.84 58.06 89.18 47.62 59.09 2 0 28.89 -999 ? O2 CO3 A 1 >VAL~D 119 88.90 52.17 63.59 89.34 51.99 65.71 89.12 52.08 64.65 3 0 30.20 -999 ? O2 CO3 A 1 >LEU~D 120 92.11 55.04 61.37 93.80 55.75 62.58 92.96 55.39 61.98 3 0 28.13 -999 ? O2 CO3 A 1 >LYS~D 121 88.81 54.28 58.51 88.75 50.18 53.65 88.78 52.23 56.08 2 0 31.00 -999 ? O2 CO3 A 1 >TYR~D 122 84.74 52.31 58.84 85.04 50.77 56.56 84.89 51.54 57.70 3 0 34.19 -999 ? O2 CO3 A 1 >SER~D 123 85.51 56.91 62.90 86.48 55.62 64.75 86.00 56.26 63.82 2 0 34.03 -999 ? O2 CO3 A 1 >SER~D 124 84.66 60.55 62.21 83.48 61.46 64.14 84.07 61.01 63.17 2 0 39.42 -999 ? O2 CO3 A 1 >GLY~D 125 87.33 63.22 62.20 86.69 63.05 62.71 87.01 63.14 62.45 1 0 37.18 -999 ? O2 CO3 A 1 >LYS~D 126 85.69 64.86 65.22 81.26 67.88 68.43 83.47 66.37 66.82 2 0 45.25 -999 ? O2 CO3 A 1 >TYR~D 127 85.11 59.10 67.52 85.75 56.79 68.95 85.43 57.94 68.24 3 0 36.44 -999 ? O2 CO3 A 1 >LEU~D 128 89.65 60.55 64.94 89.58 58.54 64.10 89.62 59.54 64.52 3 0 33.25 -999 ? O2 CO3 A 1 >GLN~D 129 90.92 66.75 66.71 93.03 66.60 66.45 91.98 66.67 66.58 2 0 35.43 -999 ? O2 CO3 A 1 >THR~D 130 88.52 64.20 70.44 86.44 64.49 70.94 87.48 64.34 70.69 2 0 39.62 -999 ? O2 CO3 A 1 >TYR~D 131 87.94 60.06 72.20 85.38 60.57 73.17 86.66 60.32 72.68 3 0 37.56 -999 ? O2 CO3 A 1 >VAL~D 132 93.56 61.08 69.86 94.13 59.34 68.66 93.84 60.21 69.26 3 0 31.01 -999 ? O2 CO3 A 1 >ALA.D 133 95.82 64.11 70.31 97.08 64.12 71.17 96.45 64.11 70.74 2 0 31.91 -999 ? O2 CO3 A 1 >ASP~D 134 98.81 63.89 66.81 99.53 64.52 64.92 99.17 64.20 65.87 2 0 29.53 -999 ? O2 CO3 A 1 >PRO~D 135 93.38 62.75 65.28 95.43 61.86 65.11 94.40 62.31 65.20 3 0 31.31 -999 ? O2 CO3 A 1 >ASP~D 136 97.35 63.02 60.80 97.58 62.64 58.76 97.46 62.83 59.78 2 0 29.39 -999 ? O2 CO3 A 1 >GLU~D 137 102.30 61.19 64.96 102.49 61.46 67.04 102.40 61.32 66.00 2 0 25.64 -999 ? O2 CO3 A 1 >MET~D 138 98.94 57.68 64.68 95.87 56.07 66.95 97.40 56.88 65.81 2 0 26.48 -999 ? O2 CO3 A 1 >ARG~D 139 96.32 58.70 58.13 98.27 59.60 55.96 97.30 59.15 57.04 2 0 27.23 -999 ? O2 CO3 A 1 >LYS~D 140 101.37 57.33 59.86 102.40 63.29 57.97 101.88 60.31 58.92 2 0 27.09 -999 ? O2 CO3 A 1 >GLU~D 141 103.59 56.69 64.59 103.31 57.22 66.60 103.45 56.96 65.60 2 0 21.78 -999 ? O2 CO3 A 1 >VAL~D 142 100.38 52.41 62.01 98.31 51.98 62.54 99.35 52.19 62.28 3 0 21.01 -999 ? O2 CO3 A 1 >LEU~D 143 101.14 53.99 57.54 101.49 54.24 55.43 101.32 54.12 56.48 3 0 21.33 -999 ? O2 CO3 A 1 >MET~D 144 104.94 52.52 59.14 106.88 54.54 57.86 105.91 53.53 58.50 2 0 17.56 -999 ? O2 CO3 A 1 >GLN~D 145 103.89 47.77 63.09 103.52 47.67 65.19 103.70 47.72 64.14 2 0 15.43 -999 ? O2 CO3 A 1 >LEU~D 146 101.32 48.04 57.97 99.51 47.16 58.87 100.41 47.60 58.42 3 0 18.34 -999 ? O2 CO3 A 1 >LEU~D 147 105.79 50.13 55.60 104.67 51.09 54.03 105.23 50.61 54.82 3 0 16.99 -999 ? O2 CO3 A 1 >ASN~D 148 108.16 47.72 59.62 109.34 49.47 59.75 108.75 48.59 59.68 2 0 11.79 -999 ? O2 CO3 A 1 >VAL~D 149 106.01 43.99 58.72 104.62 43.35 60.24 105.32 43.67 59.48 3 0 12.38 -999 ? O2 CO3 A 1 >LYS~D 150 105.29 43.54 55.01 103.98 45.58 49.26 104.63 44.56 52.14 2 0 19.00 -999 ? O2 CO3 A 1 >TYR~D 151 108.92 45.16 52.60 107.52 46.11 50.40 108.22 45.63 51.50 3 0 14.67 -999 ? O2 CO3 A 1 >GLY.D 152 110.18 41.37 57.36 110.34 42.15 57.21 110.26 41.76 57.28 1 0 8.44 -999 ? O2 CO3 A 1 >ARG.D 153 111.95 47.65 56.78 110.47 48.97 54.45 111.21 48.31 55.61 2 0 12.98 -999 ? O2 CO3 A 1 >VAL.D 154 111.17 43.57 62.42 109.39 44.37 63.42 110.28 43.97 62.92 3 0 7.48 -999 ? O2 CO3 A 1 >SER.D 155 112.17 40.14 63.73 114.61 40.35 63.95 113.39 40.25 63.84 2 0 -2.95 -999 ? O1 CO3 A 1s >ASP.D 156 109.40 41.02 67.11 108.78 41.21 69.13 109.09 41.11 68.12 2 0 10.40 -999 ? O1 CO3 A 1 >PRO.D 157 109.85 36.62 69.61 108.48 37.14 67.90 109.16 36.88 68.75 3 0 9.90 -999 ? O1 CO3 A 1 >ASN.D 158 104.84 39.20 70.15 105.96 38.48 71.81 105.40 38.84 70.98 2 0 14.04 -999 ? O1 CO3 A 1 >GLY.D 159 101.61 38.75 67.11 102.13 38.12 67.04 101.87 38.44 67.08 1 0 16.05 -999 ? O1 CO3 A 1 >GLY.D 160 100.66 37.05 63.86 101.36 37.46 63.99 101.01 37.25 63.93 1 0 16.71 -999 ? O1 CO3 A 1 >ARG.D 161 104.07 34.88 63.64 106.05 37.11 64.39 105.06 36.00 64.02 2 0 11.39 -999 ? O1 CO3 A 1 >VAL.D 162 102.95 36.61 57.46 104.04 38.49 57.02 103.49 37.55 57.24 3 0 14.85 -999 ? O2 CO3 A 1 >ASN~D 163 102.15 33.39 54.28 100.04 33.58 54.60 101.10 33.49 54.44 2 0 20.04 -999 ? O2 CO3 A 1 >LYS~D 164 101.71 35.75 50.68 104.85 33.52 45.70 103.28 34.63 48.19 2 0 21.47 -999 ? O3 CO3 A 1 >ASP~D 165 97.18 34.88 52.26 96.42 33.68 50.68 96.80 34.28 51.47 2 0 24.73 -999 ? O2 CO3 A 1 >VAL~D 166 98.72 38.14 54.85 99.22 37.73 56.94 98.97 37.93 55.90 3 0 19.41 -999 ? O2 CO3 A 1 >GLU~D 167 102.89 40.96 51.21 104.63 40.31 50.23 103.76 40.63 50.72 2 0 17.28 -999 ? O2 CO3 A 1 >GLU~D 168 97.15 40.25 48.11 95.89 41.91 47.75 96.52 41.08 47.93 2 0 25.66 -999 ? O2 CO3 A 1 >ILE~D 169 94.91 41.32 54.14 94.51 40.15 54.82 94.71 40.73 54.48 3 0 23.66 -999 ? O2 CO3 A 1 >ILE~D 170 100.03 43.71 55.10 101.15 43.57 55.96 100.59 43.64 55.53 3 0 17.99 -999 ? O2 CO3 A 1 >SER~D 171 99.00 45.96 51.40 100.65 44.75 50.10 99.83 45.35 50.75 2 0 20.76 -999 ? O2 CO3 A 1 >MET~D 172 95.25 46.66 51.31 92.85 43.35 50.67 94.05 45.00 50.99 2 0 26.94 -999 ? O2 CO3 A 1 >ALA~D 173 95.46 48.39 54.69 95.73 47.70 56.02 95.60 48.04 55.35 2 0 23.23 -999 ? O2 CO3 A 1 >VAL~D 174 98.58 50.23 53.58 100.70 49.80 53.15 99.64 50.01 53.37 3 0 21.56 -999 ? O2 CO3 A 1 >ASP~D 175 95.99 50.72 49.53 94.96 51.88 48.09 95.47 51.30 48.81 2 0 28.44 -999 ? O2 CO3 A 1 >ASP~D 176 93.11 51.58 53.89 91.59 50.39 53.06 92.35 50.98 53.47 2 0 28.68 -999 ? O2 CO3 A 1 >LEU~D 177 97.05 53.73 56.18 96.67 52.71 58.07 96.86 53.22 57.12 3 0 24.20 -999 ? O2 CO3 A 1 >GLU~D 178 100.17 54.99 51.95 100.94 53.72 50.46 100.56 54.36 51.21 2 0 23.71 -999 ? O2 CO3 A 1 >ASN~D 179 94.55 57.23 49.98 96.07 57.05 48.54 95.31 57.14 49.26 2 0 29.80 -999 ? O2 CO3 A 1 >MET.D 180 93.05 58.31 54.44 92.55 55.90 57.72 92.80 57.11 56.08 2 0 29.08 -999 ? O2 CO3 A 1 >ASP.D 181 91.04 62.60 54.06 91.07 64.65 54.45 91.05 63.62 54.26 2 0 36.05 -999 ? O2 CO3 A 1 >LEU.D 182 92.34 61.86 59.77 92.86 59.79 59.76 92.60 60.82 59.77 3 0 31.64 -999 ? O2 CO3 A 1 >PRO.D 184 86.85 67.25 61.62 88.81 66.87 60.63 87.83 67.06 61.12 3 0 39.23 -999 ? O2 CO3 A 1 >PRO.E 70 35.09 -33.16 23.67 33.04 -32.76 22.85 34.06 -32.96 23.26 3 0 117.16 -999 ? O1 CO3 A 1 >ARG.E 71 29.41 -29.75 24.78 27.87 -29.69 27.44 28.64 -29.72 26.11 2 0 118.38 -999 ? O1 CO3 A 1 >ARG.E 72 38.30 -27.94 23.99 40.47 -27.68 21.85 39.39 -27.81 22.92 2 0 109.93 -999 ? O1 CO3 A 1 >PRO.E 73 33.94 -23.12 21.75 34.97 -24.87 20.78 34.46 -24.00 21.26 3 0 112.31 -999 ? O1 CO3 A 1 >PRO~E 74 37.26 -26.02 16.64 37.76 -24.95 18.54 37.51 -25.49 17.59 3 0 112.35 -999 ? O3 CO3 A 1 >TRP~E 75 42.47 -21.11 22.14 45.99 -20.15 20.94 44.23 -20.63 21.54 3 0 103.19 -999 ? O3 CO3 A 1 >PRO~E 76 42.91 -22.90 15.96 41.66 -21.30 16.93 42.28 -22.10 16.45 3 0 107.47 -999 ? O3 CO3 A 1 >LEU~E 77 37.04 -21.58 15.48 36.41 -21.73 13.41 36.72 -21.66 14.44 3 0 112.05 -999 ? O3 CO3 A 1 >LEU~E 78 37.63 -19.80 20.45 36.51 -19.31 22.25 37.07 -19.55 21.35 3 0 107.88 -999 ? O1 CO3 A 1 >HIS~E 79 42.69 -15.92 18.33 43.96 -14.36 17.72 43.32 -15.14 18.02 3 0 102.22 -999 ? O3 CO3 A 1 >GLN~E 80 38.46 -15.90 12.90 38.62 -17.14 11.18 38.54 -16.52 12.04 2 0 109.73 -999 ? O3 CO3 A 1 >ARG~E 81 32.94 -17.83 16.83 31.77 -17.54 19.66 32.35 -17.69 18.25 2 0 111.50 -999 ? O1 CO3 A 1 >VAL~E 82 37.01 -12.73 19.29 37.82 -12.99 21.29 37.42 -12.86 20.29 3 0 104.57 -999 ? O3 CO3 A 1 >VAL~E 83 39.08 -10.85 16.69 40.89 -11.12 15.62 39.98 -10.99 16.16 3 0 103.40 -999 ? O3 CO3 A 1 >LEU~E 84 35.30 -11.79 14.01 35.58 -12.51 12.02 35.44 -12.15 13.01 3 0 108.80 -999 ? O3 CO3 A 1 >LEU~E 85 33.56 -9.95 18.38 33.29 -8.63 19.98 33.43 -9.29 19.18 3 0 106.42 -999 ? O1 CO3 A 1 >ARG~E 86 39.92 -5.59 19.20 42.43 -3.88 18.86 41.18 -4.73 19.03 2 0 97.03 -999 ? O3 CO3 A 1 >GLU~E 87 39.10 -6.59 13.41 39.89 -4.67 13.35 39.50 -5.63 13.38 2 0 101.86 -999 ? O3 CO3 A 1 >GLY.E 88 33.12 -5.15 14.12 33.44 -5.84 13.83 33.28 -5.49 13.97 1 0 107.01 -999 ? O3 CO3 A 1 >LYS.E 89 32.39 -8.32 12.19 34.27 -5.50 8.95 33.33 -6.91 10.57 2 0 108.64 -999 ? O3 CO3 A 1 >GLY.E 90 30.16 -11.14 13.45 30.03 -10.32 13.48 30.09 -10.73 13.47 1 0 112.22 -999 ? O3 CO3 A 1 >ALA.E 91 27.72 -10.53 16.31 26.59 -11.55 16.51 27.15 -11.04 16.41 2 0 113.96 -999 ? O1 CO3 A 1 >PRO.E 92 27.56 -6.53 17.99 28.34 -8.54 18.62 27.95 -7.53 18.30 3 0 110.39 -999 ? O1 CO3 A 1 >GLU~E 93 23.89 -9.28 21.15 23.82 -8.51 19.17 23.85 -8.89 20.16 2 0 113.81 -999 ? O1 CO3 A 1 >ASP~E 94 29.04 -13.77 20.00 27.60 -14.22 18.52 28.32 -14.00 19.26 2 0 113.56 -999 ? O1 CO3 A 1 >ILE~E 95 30.85 -9.97 23.85 31.25 -9.50 25.26 31.05 -9.74 24.56 3 0 106.42 -999 ? O1 CO3 A 1 >ALA~E 96 29.63 -13.11 26.80 28.26 -12.88 27.41 28.95 -13.00 27.10 2 0 109.17 -999 ? O1 CO3 A 1 >LEU~E 97 28.57 -16.73 23.82 28.25 -18.67 22.91 28.41 -17.70 23.36 3 0 112.80 -999 ? O1 CO3 A 1 >MET~E 98 32.95 -16.23 23.81 33.31 -13.76 20.50 33.13 -14.99 22.15 2 0 108.09 -999 ? O1 CO3 A 1 >TRP~E 99 34.18 -13.60 30.50 38.01 -14.46 30.60 36.10 -14.03 30.55 3 0 102.41 -999 ? O1 CO3 A 1 >GLU~E 100 29.86 -18.01 29.40 30.52 -17.11 31.13 30.19 -17.56 30.27 2 0 108.28 -999 ? O1 CO3 A 1 >GLN~E 101 32.19 -21.12 24.74 31.72 -20.96 22.71 31.95 -21.04 23.73 2 0 112.16 -999 ? O1 CO3 A 1 >THR~E 102 37.39 -19.40 27.01 37.82 -17.36 26.54 37.60 -18.38 26.78 2 0 104.20 -999 ? O1 CO3 A 1 >LYS~E 103 37.04 -19.55 30.78 33.62 -15.59 33.43 35.33 -17.57 32.10 2 0 104.32 -999 ? O1 CO3 A 1 >HIS~E 104 33.01 -22.63 31.03 31.46 -21.70 32.09 32.23 -22.16 31.56 3 0 109.53 -999 ? O1 CO3 A 1 >TYR~E 105 35.58 -25.42 26.55 32.97 -26.40 26.59 34.28 -25.91 26.57 3 0 111.66 -999 ? O1 CO3 A 1 >TYR~E 106 40.61 -22.50 25.44 39.96 -23.91 23.13 40.29 -23.20 24.28 3 0 106.48 -999 ? O1 CO3 A 1 >PRO.E 107 41.35 -24.01 31.87 41.26 -21.94 31.01 41.31 -22.98 31.44 3 0 103.17 -999 ? O1 CO3 A 1 >ALA.E 108 45.16 -21.29 30.83 45.98 -22.57 30.94 45.57 -21.93 30.89 2 0 99.69 -999 ? O1 CO3 A 1 >ASP.E 109 44.25 -19.46 26.41 44.82 -18.27 24.74 44.53 -18.87 25.58 2 0 100.17 -999 ? O1 CO3 A 1 >TRP~E 110 49.58 -17.29 27.38 50.54 -15.47 24.03 50.06 -16.38 25.71 3 0 94.93 -999 ? O3 CO3 A 1 >LEU~E 111 46.19 -16.10 22.77 46.68 -15.48 20.76 46.43 -15.79 21.76 3 0 98.76 -999 ? O3 CO3 A 1 >ILE~E 112 41.28 -15.77 24.14 40.25 -16.58 23.64 40.76 -16.17 23.89 3 0 102.32 -999 ? O1 CO3 A 1 >PRO~E 113 42.88 -14.65 28.41 42.43 -13.19 26.79 42.65 -13.92 27.60 3 0 98.28 -999 ? O1 CO3 A 1 >LEU~E 114 46.23 -10.47 25.06 47.99 -10.73 26.36 47.11 -10.60 25.71 3 0 93.88 -999 ? O1 CO3 A 1 >GLU~E 115 41.38 -9.93 20.41 42.73 -8.82 19.23 42.05 -9.37 19.82 2 0 98.93 -999 ? O3 CO3 A 1 >LEU~E 116 39.18 -10.27 25.98 37.47 -11.51 25.55 38.32 -10.89 25.76 3 0 100.73 -999 ? O1 CO3 A 1 >THR~E 117 41.50 -6.59 26.95 43.14 -6.64 28.36 42.32 -6.61 27.66 2 0 93.88 -999 ? O1 CO3 A 1 >GLN~E 118 43.93 -5.50 22.67 45.15 -4.11 23.71 44.54 -4.80 23.19 2 0 92.95 -999 ? O3 CO3 A 1 >VAL~E 119 38.05 -4.83 23.22 36.65 -6.38 22.63 37.35 -5.61 22.93 3 0 100.12 -999 ? O1 CO3 A 1 >LEU~E 120 37.94 -4.32 28.02 36.89 -6.04 28.85 37.42 -5.18 28.44 3 0 97.76 -999 ? O1 CO3 A 1 >LYS~E 121 40.25 -1.01 26.48 46.47 0.04 26.01 43.36 -0.49 26.25 2 0 89.08 -999 ? O1 CO3 A 1 >TYR~E 122 41.19 0.56 22.34 43.87 0.80 22.62 42.53 0.68 22.48 3 0 93.44 -999 ? O3 CO3 A 1 >SER~E 123 35.19 0.06 23.44 34.68 -2.13 22.65 34.93 -1.03 23.05 2 0 100.90 -999 ? O1 CO3 A 1 >SER~E 124 32.86 2.79 24.50 31.19 2.81 22.77 32.03 2.80 23.64 2 0 101.86 -999 ? O1 CO3 A 1 >GLY~E 125 30.84 2.70 27.66 30.65 2.73 26.84 30.75 2.71 27.25 1 0 100.35 -999 ? O1 CO3 A 1 >LYS~E 126 27.98 2.97 25.26 26.92 8.01 25.46 27.45 5.49 25.36 2 0 102.76 -999 ? O2 CO3 A 1 >TYR~E 127 30.54 -1.61 21.99 31.23 -4.03 21.01 30.88 -2.82 21.50 3 0 104.76 -999 ? O1 CO3 A 1 >LEU~E 128 31.11 -1.38 27.33 33.07 -2.30 27.24 32.09 -1.84 27.29 3 0 101.16 -999 ? O1 CO3 A 1 >GLN~E 129 27.19 0.47 29.66 26.29 1.31 31.37 26.74 0.89 30.51 2 0 103.58 -999 ? O1 CO3 A 1 >THR~E 130 24.65 -2.58 25.35 24.23 -1.57 23.57 24.44 -2.07 24.46 2 0 109.07 -999 ? O1 CO3 A 1 >TYR~E 131 26.87 -5.07 22.31 26.11 -3.46 20.22 26.49 -4.26 21.26 3 0 109.07 -999 ? O1 CO3 A 1 >VAL~E 132 27.93 -6.84 27.98 29.72 -6.03 28.74 28.83 -6.44 28.36 3 0 105.46 -999 ? O1 CO3 A 1 >ALA.E 133 26.00 -7.38 31.13 25.06 -8.51 31.45 25.53 -7.94 31.29 2 0 108.57 -999 ? O1 CO3 A 1 >ASP~E 134 28.30 -7.22 34.96 29.20 -6.50 36.67 28.75 -6.86 35.82 2 0 102.70 -999 ? O1 CO3 A 1 >PRO~E 135 29.91 -3.30 31.08 30.62 -5.03 32.23 30.27 -4.17 31.66 3 0 102.21 -999 ? O1 CO3 A 1 >ASP~E 136 33.28 -3.31 35.89 35.07 -3.00 36.86 34.18 -3.15 36.37 2 0 96.08 -999 ? O1 CO3 A 1 >GLU~E 137 31.74 -10.15 36.94 32.69 -10.89 38.68 32.22 -10.52 37.81 2 0 101.29 -999 ? O1 CO3 A 1 >MET~E 138 34.15 -9.27 32.97 33.65 -9.23 28.86 33.90 -9.25 30.92 2 0 102.56 -999 ? O1 CO3 A 1 >ARG~E 139 38.40 -3.66 34.32 37.89 -3.19 37.27 38.14 -3.43 35.79 2 0 93.65 -999 ? O1 CO3 A 1 >LYS~E 140 37.94 -8.60 36.71 34.67 -5.33 40.27 36.31 -6.97 38.49 2 0 96.59 -999 ? O1 CO3 A 1 >GLU~E 141 35.15 -12.93 35.77 33.48 -13.80 34.83 34.32 -13.37 35.30 2 0 103.11 -999 ? O1 CO3 A 1 >VAL~E 142 39.85 -11.45 32.42 39.50 -10.56 30.50 39.68 -11.00 31.46 3 0 97.72 -999 ? O1 CO3 A 1 >LEU~E 143 42.05 -8.68 35.63 43.48 -7.79 36.93 42.77 -8.23 36.28 3 0 92.33 -999 ? O1 CO3 A 1 >MET~E 144 42.08 -12.90 36.92 42.04 -13.97 40.28 42.06 -13.43 38.60 2 0 94.91 -999 ? O1 CO3 A 1 >GLN~E 145 42.51 -16.75 32.10 41.20 -17.99 31.07 41.86 -17.37 31.59 2 0 100.45 -999 ? O1 CO3 A 1 >LEU~E 146 45.70 -11.97 32.80 45.57 -11.53 30.68 45.64 -11.75 31.74 3 0 93.37 -999 ? O1 CO3 A 1 >LEU~E 147 46.31 -12.62 37.95 46.55 -10.47 38.37 46.43 -11.55 38.16 3 0 90.65 -999 ? O1 CO3 A 1 >ASN~E 148 45.12 -17.90 36.80 43.63 -17.81 38.31 44.38 -17.85 37.56 2 0 96.38 -999 ? O1 CO3 A 1 >VAL~E 149 48.50 -17.78 34.03 48.11 -17.71 31.90 48.31 -17.75 32.97 3 0 94.41 -999 ? O1 CO3 A 1 >LYS~E 150 51.37 -15.52 35.12 53.14 -9.64 36.72 52.25 -12.58 35.92 2 0 84.85 -999 ? O1 CO3 A 1 >TYR~E 151 51.30 -14.65 39.85 51.79 -11.91 39.91 51.55 -13.28 39.88 3 0 87.26 -999 ? O1 CO3 A 1 >GLY.E 152 51.37 -20.48 37.57 50.80 -20.11 37.97 51.08 -20.29 37.77 1 0 92.51 -999 ? O1 CO3 A 1 >ARG.E 153 46.98 -17.93 40.80 47.01 -14.96 41.38 47.00 -16.45 41.09 2 0 91.33 -999 ? O1 CO3 A 1 >VAL.E 154 46.89 -22.83 35.96 45.03 -21.86 35.55 45.96 -22.35 35.75 3 0 98.10 -999 ? O1 CO3 A 1 >SER.E 155 48.38 -25.12 33.26 48.74 -26.24 35.33 48.56 -25.68 34.29 2 0 98.75 -999 ? O1 CO3 A 1 >ASP.E 156 49.60 -25.52 28.59 49.26 -23.92 27.32 49.43 -24.72 27.96 2 0 99.49 -999 ? O1 CO3 A 1 >PRO.E 157 45.58 -27.91 30.20 46.96 -27.86 28.43 46.27 -27.89 29.31 3 0 103.39 -999 ? O1 CO3 A 1 >ASN.E 158 44.49 -25.21 24.67 43.39 -26.93 25.26 43.94 -26.07 24.97 2 0 106.17 -999 ? O1 CO3 A 1 >GLY.E 159 46.12 -22.59 24.13 46.58 -22.38 24.73 46.35 -22.48 24.43 1 0 102.02 -999 ? O3 CO3 A 1 >GLY.E 160 49.44 -20.86 24.34 49.27 -21.12 25.08 49.36 -20.99 24.71 1 0 98.56 -999 ? O3 CO3 A 1 >ARG.E 161 54.57 -23.31 28.32 53.68 -26.09 29.25 54.12 -24.70 28.79 2 0 97.26 -999 ? O1 CO3 A 1 >VAL.E 162 54.47 -19.11 28.62 53.22 -18.37 30.26 53.84 -18.74 29.44 3 0 92.31 -999 ? O1 CO3 A 1 >ASN~E 163 58.93 -17.88 27.48 58.33 -16.65 25.84 58.63 -17.26 26.66 2 0 89.30 -999 ? O3 CO3 A 1 >LYS~E 164 59.54 -14.51 29.93 63.61 -12.17 33.98 61.57 -13.34 31.95 2 0 79.84 -999 ? O1 CO3 A 1 >ASP~E 165 58.81 -13.06 25.34 60.73 -12.38 24.75 59.77 -12.72 25.05 2 0 85.52 -999 ? O3 CO3 A 1 >VAL~E 166 54.88 -13.85 27.06 53.72 -15.57 26.45 54.30 -14.71 26.76 3 0 90.53 -999 ? O3 CO3 A 1 >GLU~E 167 55.93 -13.14 33.15 56.77 -14.47 34.55 56.35 -13.81 33.85 2 0 85.79 -999 ? O1 CO3 A 1 >GLU~E 168 57.13 -7.31 30.08 58.75 -6.22 29.28 57.94 -6.77 29.68 2 0 81.45 -999 ? O3 CO3 A 1 >ILE~E 169 52.97 -9.23 25.92 53.41 -9.98 24.74 53.19 -9.61 25.33 3 0 88.97 -999 ? O3 CO3 A 1 >ILE~E 170 50.76 -11.91 30.52 50.25 -13.17 30.89 50.51 -12.54 30.70 3 0 90.51 -999 ? O1 CO3 A 1 >SER~E 171 51.69 -7.98 32.54 53.40 -9.01 33.92 52.55 -8.50 33.23 2 0 85.22 -999 ? O1 CO3 A 1 >MET~E 172 51.17 -5.15 30.05 53.85 -4.97 26.89 52.51 -5.06 28.47 2 0 85.37 -999 ? O3 CO3 A 1 >ALA~E 173 47.63 -6.42 29.63 47.25 -7.76 29.02 47.44 -7.09 29.33 2 0 91.00 -999 ? O1 CO3 A 1 >VAL~E 174 47.13 -6.72 33.40 47.75 -8.11 34.97 47.44 -7.41 34.18 3 0 88.84 -999 ? O1 CO3 A 1 >ASP~E 175 49.67 -2.63 32.94 50.67 -1.37 34.28 50.17 -2.00 33.61 2 0 83.19 -999 ? O1 CO3 A 1 >ASP~E 176 45.63 -2.49 29.48 47.28 -1.86 28.26 46.45 -2.18 28.87 2 0 88.38 -999 ? O1 CO3 A 1 >LEU~E 177 43.12 -5.49 33.13 42.28 -6.93 31.76 42.70 -6.21 32.45 3 0 92.58 -999 ? O1 CO3 A 1 >GLU~E 178 45.19 -3.99 37.46 47.00 -4.48 38.43 46.10 -4.23 37.94 2 0 86.36 -999 ? O1 CO3 A 1 >ASN~E 179 45.04 1.83 33.88 46.55 2.68 35.13 45.80 2.25 34.50 2 0 84.41 -999 ? O1 CO3 A 1 >MET.E 180 40.38 0.73 33.35 39.62 -1.95 30.26 40.00 -0.61 31.81 2 0 93.87 -999 ? O1 CO3 A 1 >GLU.F 55 53.99 31.94 29.34 52.83 32.11 31.15 53.41 32.03 30.24 2 0 71.90 -999 ? O2 CO3 A 1 >LEU~F 56 52.24 27.60 32.26 52.44 26.48 34.00 52.34 27.04 33.13 3 0 72.31 -999 ? O2 CO3 A 1 >PRO~F 57 49.27 28.74 29.49 50.40 26.83 29.16 49.84 27.79 29.33 3 0 75.99 -999 ? O2 CO3 A 1 >GLU~F 58 50.78 25.96 23.43 48.98 24.68 23.61 49.88 25.32 23.52 2 0 79.93 -999 ? O2 CO3 A 1 >GLU~F 59 56.60 24.25 28.21 57.68 25.70 29.24 57.14 24.98 28.72 2 0 69.62 -999 ? O2 CO3 A 1 >LEU~F 60 50.82 22.13 30.67 51.68 21.16 32.34 51.25 21.64 31.50 3 0 75.15 -999 ? O2 CO3 A 1 >GLU~F 61 47.56 21.74 25.95 46.55 19.90 25.89 47.06 20.82 25.92 2 0 82.07 -999 ? O2 CO3 A 1 >ALA~F 62 52.63 19.36 24.74 53.79 20.16 24.28 53.21 19.76 24.51 2 0 76.64 -999 ? O2 CO3 A 1 >GLN~F 63 53.53 16.73 30.12 53.94 17.57 32.01 53.73 17.15 31.07 2 0 73.78 -999 ? O2 CO3 A 1 >ARG~F 64 46.79 16.85 26.88 45.33 15.02 24.96 46.06 15.94 25.92 2 0 84.88 -999 ? O2 CO3 A 1 >GLN~F 65 50.27 17.33 22.68 48.32 17.19 22.14 49.29 17.26 22.41 2 0 83.04 -999 ? O2 CO3 A 1 >ARG~F 66 56.76 16.54 23.79 58.28 19.14 23.10 57.52 17.84 23.44 2 0 73.90 -999 ? O2 CO3 A 1 >HIS~F 67 52.38 9.87 28.43 52.04 8.05 29.43 52.21 8.96 28.93 3 0 79.55 -999 ? O1 CO3 A 1 >ASN~F 68 49.51 10.22 23.57 48.13 10.15 25.15 48.82 10.18 24.36 2 0 84.10 -999 ? O2 CO3 A 1 >ASP~F 69 54.40 10.43 20.78 55.44 10.17 18.97 54.92 10.30 19.87 2 0 81.18 -999 ? O3 CO3 A 1 >PRO.F 70 51.62 6.44 18.30 53.26 6.54 19.84 52.44 6.49 19.07 3 0 84.82 -999 ? O3 CO3 A 1 >ARG.F 71 57.86 7.21 15.20 57.46 8.95 12.73 57.66 8.08 13.97 2 0 83.57 -999 ? O3 CO3 A 1 >ARG.F 72 56.76 8.95 25.80 55.79 6.67 27.59 56.28 7.81 26.70 2 0 78.11 -999 ? O3 CO3 A 1 >PRO.F 73 62.28 6.86 23.09 60.43 5.67 23.55 61.35 6.26 23.32 3 0 75.99 -999 ? O3 CO3 A 1 >PRO~F 74 58.95 2.04 26.39 59.92 4.06 26.67 59.44 3.05 26.53 3 0 77.35 -999 ? O3 CO3 A 1 >TRP~F 75 63.42 8.61 31.47 64.30 6.61 34.74 63.86 7.61 33.10 3 0 68.97 -999 ? O3 CO3 A 1 >PRO~F 76 61.26 2.47 32.53 63.00 3.25 31.32 62.13 2.86 31.92 3 0 73.07 -999 ? O3 CO3 A 1 >LEU~F 77 63.72 0.87 27.11 64.27 -0.40 25.41 63.99 0.23 26.26 3 0 75.49 -999 ? O3 CO3 A 1 >LEU~F 78 65.31 6.00 27.16 65.82 7.65 25.87 65.56 6.82 26.51 3 0 71.01 -999 ? O3 CO3 A 1 >HIS~F 79 68.20 4.60 33.05 69.50 4.16 34.63 68.85 4.38 33.84 3 0 66.43 -999 ? O3 CO3 A 1 >GLN~F 80 68.82 -1.37 29.78 67.42 -2.99 29.72 68.12 -2.18 29.75 2 0 73.27 -999 ? O3 CO3 A 1 >ARG~F 81 67.70 1.66 23.86 65.76 0.63 21.71 66.73 1.14 22.79 2 0 76.30 -999 ? O3 CO3 A 1 >VAL~F 82 72.23 5.20 27.99 71.77 7.28 28.44 72.00 6.24 28.21 3 0 65.79 -999 ? O3 CO3 A 1 >VAL~F 83 73.79 3.09 30.74 73.19 2.40 32.76 73.49 2.74 31.75 3 0 64.91 -999 ? O3 CO3 A 1 >LEU~F 84 74.10 -0.05 26.93 73.20 -2.04 26.84 73.65 -1.04 26.89 3 0 69.30 -999 ? O3 CO3 A 1 >LEU~F 85 76.08 5.04 26.17 76.02 6.16 24.35 76.05 5.60 25.26 3 0 64.95 -999 ? O3 CO3 A 1 >ARG~F 86 77.63 6.27 32.11 79.35 5.97 34.59 78.49 6.12 33.35 2 0 57.77 -999 ? O3 CO3 A 1 >GLU~F 87 78.43 0.43 31.68 79.58 0.86 33.39 79.01 0.65 32.53 2 0 61.25 -999 ? O3 CO3 A 1 >GLY.F 88 80.88 0.23 26.10 80.21 0.03 26.30 80.54 0.13 26.20 1 0 64.54 -999 ? O3 CO3 A 1 >LYS.F 89 77.97 -1.86 24.94 79.67 -7.13 27.34 78.82 -4.50 26.14 2 0 69.28 -999 ? O3 CO3 A 1 >GLY.F 90 76.50 0.70 23.65 76.08 0.16 23.14 76.29 0.43 23.39 1 0 68.22 -999 ? O3 CO3 A 1 >ALA~F 91 75.17 2.29 20.54 73.79 2.10 20.17 74.48 2.19 20.35 2 0 71.12 -999 ? O3 CO3 A 1 >PRO~F 92 78.98 3.85 19.63 77.04 4.73 20.29 78.01 4.29 19.96 3 0 67.53 -999 ? O3 CO3 A 1 >GLU~F 93 76.53 3.97 15.47 75.96 2.23 16.49 76.25 3.10 15.98 2 0 71.95 -999 ? O3 CO3 A 1 >ASP~F 94 71.63 5.68 19.01 70.98 4.61 17.32 71.31 5.15 18.17 2 0 73.34 -999 ? O3 CO3 A 1 >ILE~F 95 75.29 9.71 21.53 76.43 9.79 22.60 75.86 9.75 22.07 3 0 64.93 -999 ? O3 CO3 A 1 >ALA~F 96 72.24 12.30 19.58 72.57 12.80 18.19 72.40 12.55 18.89 2 0 68.23 -999 ? O3 CO3 A 1 >LEU~F 97 68.82 9.21 18.32 66.77 8.58 18.04 67.80 8.90 18.18 3 0 73.05 -999 ? O3 CO3 A 1 >MET~F 98 68.74 9.36 22.69 70.62 5.77 23.49 69.68 7.56 23.09 2 0 69.47 -999 ? O3 CO3 A 1 >TRP~F 99 71.18 15.85 23.88 69.99 16.34 27.49 70.58 16.10 25.68 3 0 63.91 -999 ? O3 CO3 A 1 >GLU~F 100 67.25 15.56 19.56 69.07 16.73 19.84 68.16 16.14 19.70 2 0 68.23 -999 ? O3 CO3 A 1 >GLN~F 101 64.48 9.83 21.42 64.80 7.79 21.13 64.64 8.81 21.28 2 0 73.95 -999 ? O3 CO3 A 1 >THR~F 102 65.39 12.71 26.59 66.94 12.13 27.97 66.17 12.42 27.28 2 0 66.97 -999 ? O3 CO3 A 1 >LYS~F 103 64.92 16.45 26.15 68.81 18.84 22.45 66.86 17.65 24.30 2 0 66.17 -999 ? O3 CO3 A 1 >HIS~F 104 60.46 15.51 22.01 58.59 15.67 21.06 59.52 15.59 21.53 3 0 74.82 -999 ? O3 CO3 A 1 >TYR~F 105 59.52 11.53 24.53 58.64 11.03 21.96 59.08 11.28 23.25 3 0 75.75 -999 ? O3 CO3 A 1 >TYR~F 106 61.77 11.09 29.39 60.36 8.97 28.25 61.06 10.03 28.82 3 0 72.00 -999 ? O3 CO3 A 1 >PRO.F 107 60.46 17.64 29.21 62.28 16.65 30.09 61.37 17.15 29.65 3 0 68.76 -999 ? O2 CO3 A 1 >ALA.F 108 62.60 16.72 34.04 61.28 16.84 34.78 61.94 16.78 34.41 2 0 66.67 -999 ? O2 CO3 A 1 >ASP.F 109 64.80 12.40 33.38 66.09 10.84 34.04 65.45 11.62 33.71 2 0 65.37 -999 ? O3 CO3 A 1 >TRP~F 110 66.28 13.63 38.97 68.72 10.92 40.42 67.50 12.28 39.70 3 0 61.30 -999 ? O1 CO3 A 1 >LEU~F 111 68.21 9.21 36.32 68.51 7.44 37.47 68.36 8.32 36.90 3 0 63.58 -999 ? O1 CO3 A 1 >ILE~F 112 68.87 10.07 31.04 68.30 9.48 29.90 68.59 9.78 30.47 3 0 65.50 -999 ? O3 CO3 A 1 >PRO~F 113 69.51 14.47 32.37 71.07 13.01 32.31 70.29 13.74 32.34 3 0 61.59 -999 ? O3 CO3 A 1 >LEU~F 114 73.38 11.79 36.42 73.44 12.75 38.33 73.41 12.27 37.38 3 0 57.56 -999 ? O3 CO3 A 1 >GLU~F 115 73.41 7.34 33.66 74.72 5.81 34.12 74.07 6.57 33.89 2 0 61.28 -999 ? O3 CO3 A 1 >LEU~F 116 74.31 12.13 29.38 73.32 11.19 27.77 73.82 11.66 28.58 3 0 61.75 -999 ? O3 CO3 A 1 >THR~F 117 77.47 13.63 32.17 77.05 15.02 33.77 77.26 14.33 32.97 2 0 55.20 -999 ? O3 CO3 A 1 >GLN~F 118 78.85 9.59 35.07 79.79 11.22 36.11 79.32 10.40 35.59 2 0 53.88 -999 ? O3 CO3 A 1 >VAL~F 119 79.99 9.94 29.16 78.73 9.08 27.62 79.36 9.51 28.39 3 0 59.05 -999 ? O3 CO3 A 1 >LEU~F 120 80.16 14.70 28.60 78.68 15.27 27.14 79.42 14.98 27.87 3 0 56.76 -999 ? O3 CO3 A 1 >LYS~F 121 83.50 13.55 31.31 83.67 13.44 37.59 83.59 13.50 34.45 2 0 49.27 -999 ? O3 CO3 A 1 >TYR~F 122 85.15 9.51 32.98 85.03 10.25 35.66 85.09 9.88 34.32 3 0 51.92 -999 ? O3 CO3 A 1 >SER~F 123 85.15 9.91 26.85 82.92 9.05 26.37 84.04 9.48 26.61 2 0 58.21 -999 ? O3 CO3 A 1 >SER~F 124 88.01 11.25 24.77 88.38 10.04 22.71 88.20 10.64 23.74 2 0 56.97 -999 ? O3 CO3 A 1 >GLY~F 125 87.36 14.25 22.55 87.56 13.47 22.31 87.46 13.86 22.43 1 0 55.61 -999 ? O3 CO3 A 1 >LYS~F 126 87.96 12.09 19.49 92.07 9.86 21.76 90.02 10.97 20.63 2 0 55.89 -999 ? O3 CO3 A 1 >TYR~F 127 84.09 8.14 22.29 81.86 6.55 22.76 82.98 7.34 22.53 3 0 61.44 -999 ? O3 CO3 A 1 >LEU~F 128 83.08 13.51 22.58 82.64 13.01 24.65 82.86 13.26 23.61 3 0 57.95 -999 ? O3 CO3 A 1 >GLN~F 129 84.91 15.72 16.79 83.29 17.09 16.86 84.10 16.40 16.82 2 0 60.85 -999 ? O3 CO3 A 1 >THR~F 130 83.12 11.05 16.19 84.31 9.28 15.97 83.72 10.16 16.08 2 0 64.17 -999 ? O3 CO3 A 1 >TYR~F 131 80.08 8.04 18.21 81.35 5.62 17.68 80.71 6.83 17.95 3 0 65.96 -999 ? O3 CO3 A 1 >VAL~F 132 78.36 13.86 18.33 77.82 14.29 20.39 78.09 14.08 19.36 3 0 63.38 -999 ? O3 CO3 A 1 >ALA.F 133 78.26 16.71 15.78 77.06 17.16 14.95 77.66 16.94 15.37 2 0 65.92 -999 ? O3 CO3 A 1 >ASP~F 134 77.63 20.67 18.21 78.50 22.43 18.99 78.06 21.55 18.60 2 0 60.54 -999 ? O3 CO3 A 1 >PRO~F 135 81.67 17.23 20.38 79.78 18.27 21.04 80.72 17.75 20.71 3 0 59.41 -999 ? O3 CO3 A 1 >ASP~F 136 80.87 22.60 23.00 81.20 23.84 24.62 81.03 23.22 23.81 2 0 54.46 -999 ? O3 CO3 A 1 >GLU~F 137 74.45 22.59 20.95 73.84 22.31 18.93 74.15 22.45 19.94 2 0 63.76 -999 ? O3 CO3 A 1 >MET~F 138 75.40 18.92 23.94 75.74 14.68 23.68 75.57 16.80 23.81 2 0 61.93 -999 ? O3 CO3 A 1 >ARG~F 139 80.64 20.62 28.63 80.45 23.67 28.57 80.55 22.15 28.60 2 0 52.45 -999 ? O3 CO3 A 1 >LYS~F 140 75.47 22.70 27.52 77.11 26.71 23.76 76.29 24.71 25.64 2 0 57.17 -999 ? O3 CO3 A 1 >GLU~F 141 71.42 21.41 24.52 71.32 20.39 22.67 71.37 20.90 23.59 2 0 63.72 -999 ? O3 CO3 A 1 >VAL~F 142 72.71 18.48 29.61 73.71 16.50 29.64 73.21 17.49 29.63 3 0 59.26 -999 ? O3 CO3 A 1 >LEU~F 143 74.89 22.30 31.61 76.06 23.49 33.07 75.48 22.90 32.34 3 0 54.24 -999 ? O3 CO3 A 1 >MET~F 144 70.61 23.24 31.12 68.69 25.85 30.73 69.65 24.55 30.92 2 0 59.66 -999 ? O2 CO3 A 1 >GLN~F 145 67.46 17.88 31.74 66.28 16.71 30.42 66.87 17.30 31.08 2 0 64.55 -999 ? O3 CO3 A 1 >LEU~F 146 71.54 19.08 35.23 72.20 17.02 35.52 71.87 18.05 35.37 3 0 57.24 -999 ? O3 CO3 A 1 >LEU~F 147 70.40 24.37 35.42 72.34 25.20 35.93 71.37 24.78 35.67 3 0 55.26 -999 ? O2 CO3 A 1 >ASN~F 148 65.48 22.78 33.96 65.86 24.06 32.32 65.67 23.42 33.14 2 0 61.64 -999 ? O2 CO3 A 1 >VAL~F 149 65.67 20.34 37.64 65.71 18.16 37.46 65.69 19.25 37.55 3 0 60.97 -999 ? O2 CO3 A 1 >LYS~F 150 67.85 21.90 40.34 73.33 24.13 42.58 70.59 23.01 41.46 2 0 50.80 -999 ? O2 CO3 A 1 >TYR~F 151 67.80 26.55 40.18 70.50 26.90 40.73 69.15 26.73 40.46 3 0 54.51 -999 ? O2 CO3 A 1 >GLY.F 152 62.35 23.53 39.86 62.79 24.05 39.43 62.57 23.79 39.64 1 0 61.61 -999 ? O2 CO3 A 1 >ARG.F 153 64.65 27.82 34.54 67.52 27.37 35.56 66.08 27.59 35.05 2 0 57.88 -999 ? O2 CO3 A 1 >VAL.F 154 60.67 22.20 35.18 61.71 20.76 33.84 61.19 21.48 34.51 3 0 65.33 -999 ? O2 CO3 A 1 >SER.F 155 58.36 19.50 36.51 56.16 20.37 37.10 57.26 19.94 36.81 2 0 69.02 -999 ? O2 CO3 A 1 >ASP.F 156 58.14 16.43 33.40 57.15 15.56 31.74 57.65 15.99 32.57 2 0 71.85 -999 ? O2 CO3 A 1 >PRO.F 157 54.27 13.55 35.54 56.50 13.51 35.79 55.38 13.53 35.67 3 0 72.47 -999 ? O1 CO3 A 1 >ASN.F 158 59.01 11.04 32.54 57.13 11.07 31.76 58.07 11.06 32.15 2 0 73.51 -999 ? O1 CO3 A 1 >GLY.F 159 62.32 9.80 35.33 61.73 9.83 35.85 62.02 9.81 35.59 1 0 68.30 -999 ? O1 CO3 A 1 >GLY.F 160 63.96 10.21 38.68 63.51 10.76 38.31 63.73 10.48 38.49 1 0 65.47 -999 ? O1 CO3 A 1 >ARG.F 161 60.24 11.54 39.94 59.74 13.66 37.80 59.99 12.60 38.87 2 0 67.90 -999 ? O1 CO3 A 1 >VAL.F 162 64.23 14.93 43.55 64.95 16.68 42.56 64.59 15.81 43.06 3 0 61.07 -999 ? O1 CO3 A 1 >ASN~F 163 65.10 14.26 48.02 66.54 12.81 47.68 65.82 13.53 47.85 2 0 59.25 -999 ? O1 CO3 A 1 >LYS~F 164 68.16 17.12 49.04 69.70 17.76 54.47 68.93 17.44 51.76 2 0 52.88 -999 ? O1 CO3 A 1 >ASP~F 165 70.22 12.74 48.79 70.71 12.35 50.80 70.47 12.54 49.80 2 0 55.14 -999 ? O1 CO3 A 1 >VAL~F 166 69.54 14.14 44.73 67.85 13.37 43.57 68.70 13.76 44.15 3 0 58.06 -999 ? O1 CO3 A 1 >GLU~F 167 68.73 20.16 44.52 68.17 21.83 45.67 68.45 20.99 45.10 2 0 54.98 -999 ? O1 CO3 A 1 >GLU~F 168 73.84 18.46 48.12 74.02 17.78 50.12 73.93 18.12 49.12 2 0 50.00 -999 ? O1 CO3 A 1 >ILE~F 169 74.23 13.55 43.20 73.47 12.37 43.64 73.85 12.96 43.42 3 0 54.47 -999 ? O1 CO3 A 1 >ILE~F 170 71.39 17.73 40.54 70.10 17.93 39.88 70.74 17.83 40.21 3 0 56.16 -999 ? O1 CO3 A 1 >SER~F 171 75.07 20.02 41.80 73.83 21.43 43.34 74.45 20.72 42.57 2 0 51.00 -999 ? O1 CO3 A 1 >MET~F 172 78.14 17.82 41.56 78.36 14.97 44.63 78.25 16.40 43.10 2 0 49.48 -999 ? O1 CO3 A 1 >ALA~F 173 77.23 17.08 37.96 76.03 16.29 37.49 76.63 16.68 37.72 2 0 53.66 -999 ? O3 CO3 A 1 >VAL~F 174 76.47 20.73 37.18 74.89 22.13 37.68 75.68 21.43 37.43 3 0 51.99 -999 ? O3 CO3 A 1 >ASP~F 175 80.37 21.23 39.96 81.93 22.51 40.59 81.15 21.87 40.28 2 0 45.07 -999 ? O3 CO3 A 1 >ASP~F 176 81.25 17.40 36.44 82.02 16.48 38.13 81.64 16.94 37.29 2 0 48.69 -999 ? O3 CO3 A 1 >LEU~F 177 78.24 20.11 33.10 77.32 18.23 32.75 77.78 19.17 32.93 3 0 53.40 -999 ? O3 CO3 A 1 >GLU~F 178 78.98 25.12 34.84 77.93 25.82 36.53 78.45 25.47 35.68 2 0 49.19 -999 ? O2 CO3 A 1 >ASN~F 179 85.09 21.93 35.68 84.62 22.82 37.50 84.86 22.38 36.59 2 0 44.41 -999 ? O3 CO3 A 1 >MET.F 180 84.24 20.66 31.27 81.87 17.36 30.57 83.05 19.01 30.92 2 0 52.48 -999 ? O3 CO3 A 1 >ASP.F 181 87.59 21.07 28.00 87.32 19.11 27.41 87.45 20.09 27.71 2 0 50.20 -999 ? O3 CO3 A 1 >LEU.F 182 83.15 19.90 25.48 82.84 17.96 26.40 83.00 18.93 25.94 3 0 53.99 -999 ? O3 CO3 A 1 >ASN.F 183 86.59 21.85 22.14 86.85 21.36 20.08 86.72 21.60 21.11 2 0 54.94 -999 ? O3 CO3 A 1 >PRO.G 70 22.54 15.25 28.28 22.06 13.15 27.72 22.30 14.20 28.00 3 0 104.24 -999 ? O2 CO3 A 1 >ARG.G 71 21.53 11.74 21.75 21.98 9.03 20.38 21.75 10.38 21.06 2 0 108.67 -999 ? O2 CO3 A 1 >ARG.G 72 27.06 17.73 25.70 29.31 15.93 26.68 28.18 16.83 26.19 2 0 97.92 -999 ? O2 CO3 A 1 >PRO.G 73 24.80 17.33 20.16 25.81 15.93 21.51 25.31 16.63 20.83 3 0 103.55 -999 ? O2 CO3 A 1 >PRO~G 74 29.55 13.04 21.46 29.26 15.16 21.19 29.40 14.10 21.33 3 0 100.38 -999 ? O2 CO3 A 1 >TRP~G 75 32.52 21.48 19.99 36.07 21.20 18.33 34.30 21.34 19.16 3 0 95.33 -999 ? O2 CO3 A 1 >PRO~G 76 34.94 15.24 19.42 33.46 16.42 18.21 34.20 15.83 18.82 3 0 96.85 -999 ? O2 CO3 A 1 >LEU~G 77 29.64 13.71 16.63 30.83 11.89 16.75 30.23 12.80 16.69 3 0 102.00 -999 ? O2 CO3 A 1 >LEU~G 78 28.65 19.00 17.19 26.95 20.35 17.46 27.80 19.68 17.33 3 0 102.15 -999 ? O2 CO3 A 1 >HIS~G 79 34.29 20.29 13.84 35.74 20.85 12.43 35.01 20.57 13.13 3 0 97.76 -999 ? O2 CO3 A 1 >GLN~G 80 32.13 14.44 10.81 32.72 12.48 11.39 32.43 13.46 11.10 2 0 102.50 -999 ? O2 CO3 A 1 >ARG~G 81 25.61 15.89 13.06 25.47 15.55 16.10 25.54 15.72 14.58 2 0 105.64 -999 ? O2 CO3 A 1 >VAL~G 82 28.74 21.28 10.54 28.86 22.97 11.93 28.80 22.13 11.24 3 0 103.65 -999 ? O2 CO3 A 1 >VAL~G 83 31.73 20.58 8.31 33.75 20.01 8.53 32.74 20.30 8.42 3 0 102.13 -999 ? O2 CO3 A 1 >LEU~G 84 28.56 17.51 6.40 29.76 15.81 6.64 29.16 16.66 6.52 3 0 106.86 -999 ? O2 CO3 A 1 >LEU~G 85 26.56 22.46 6.16 24.95 22.04 7.56 25.76 22.25 6.86 3 0 108.40 -999 ? O2 CO3 A 1 >ARG~G 86 32.30 26.00 3.00 34.12 25.74 5.35 33.21 25.87 4.18 2 0 101.71 -999 ? O2 CO3 A 1 >GLU~G 87 32.02 19.37 0.39 32.10 19.36 -1.68 32.06 19.37 -0.64 2 0 108.47 -999 ? O2 CO3 A 1 >GLY.G 88 26.25 20.56 0.31 26.70 20.00 0.74 26.48 20.28 0.53 1 0 111.78 -999 ? O2 CO3 A 1 >LYS.G 89 26.36 17.27 2.14 29.06 13.38 0.03 27.71 15.33 1.08 2 0 111.23 -999 ? O2 CO3 A 1 >GLY.G 90 24.73 16.40 5.47 24.23 16.60 4.90 24.48 16.50 5.18 1 0 111.12 -999 ? O2 CO3 A 1 >ALA~G 91 21.64 17.68 7.28 21.36 16.98 8.61 21.50 17.33 7.94 2 0 112.28 -999 ? O2 CO3 A 1 >PRO~G 92 21.58 20.51 4.04 21.02 20.57 6.21 21.30 20.54 5.12 3 0 113.34 -999 ? O2 CO3 A 1 >GLU~G 93 16.82 18.75 6.40 18.33 17.37 6.88 17.57 18.06 6.64 2 0 115.62 -999 ? O2 CO3 A 1 >ASP~G 94 20.08 19.34 11.48 18.81 17.65 11.31 19.44 18.49 11.39 2 0 113.08 -999 ? O2 CO3 A 1 >ILE~G 95 21.31 24.81 9.40 21.99 25.60 8.37 21.65 25.21 8.89 3 0 110.43 -999 ? O2 CO3 A 1 >ALA~G 96 19.23 25.48 13.27 17.73 25.78 13.17 18.48 25.63 13.22 2 0 111.82 -999 ? O2 CO3 A 1 >LEU~G 97 19.06 20.94 14.92 19.34 19.15 16.15 19.20 20.05 15.54 3 0 110.42 -999 ? O2 CO3 A 1 >MET~G 98 23.15 22.01 15.33 24.45 20.10 11.86 23.80 21.05 13.59 2 0 107.46 -999 ? O2 CO3 A 1 >TRP~G 99 22.70 29.22 15.72 26.28 30.00 17.15 24.49 29.61 16.43 3 0 103.90 -999 ? O2 CO3 A 1 >GLU~G 100 18.90 26.22 18.55 18.88 27.94 19.75 18.89 27.08 19.15 2 0 107.76 -999 ? O2 CO3 A 1 >GLN~G 101 22.35 20.55 19.46 22.58 18.86 18.21 22.47 19.70 18.83 2 0 106.54 -999 ? O2 CO3 A 1 >THR~G 102 26.69 24.52 20.15 27.51 25.27 18.25 27.10 24.90 19.20 2 0 100.99 -999 ? O2 CO3 A 1 >LYS~G 103 25.24 27.67 21.71 20.65 30.08 19.17 22.95 28.87 20.44 2 0 106.15 -999 ? O2 CO3 A 1 >HIS~G 104 21.86 24.42 25.67 21.02 23.86 27.51 21.44 24.14 26.59 3 0 103.42 -999 ? O2 CO3 A 1 >TYR~G 105 25.17 20.77 24.53 22.83 19.31 24.93 24.00 20.04 24.73 3 0 102.48 -999 ? O2 CO3 A 1 >TYR~G 106 29.95 22.50 22.62 29.65 19.76 22.94 29.80 21.13 22.78 3 0 97.79 -999 ? O2 CO3 A 1 >PRO.G 107 27.88 27.71 26.05 29.13 27.81 24.19 28.50 27.76 25.12 3 0 96.92 -999 ? O2 CO3 A 1 >ALA.G 108 32.85 29.05 24.47 33.55 28.65 25.77 33.20 28.85 25.12 2 0 91.95 -999 ? O2 CO3 A 1 >ASP.G 109 33.00 26.27 20.55 34.03 25.39 18.94 33.51 25.83 19.74 2 0 94.92 -999 ? O2 CO3 A 1 >TRP~G 110 38.49 28.98 19.73 39.99 28.06 16.23 39.24 28.52 17.98 3 0 90.38 -999 ? O2 CO3 A 1 >LEU~G 111 36.50 25.37 16.17 37.71 24.25 14.73 37.10 24.81 15.45 3 0 94.03 -999 ? O2 CO3 A 1 >ILE~G 112 31.28 25.09 15.83 30.35 23.92 15.88 30.81 24.50 15.86 3 0 99.29 -999 ? O2 CO3 A 1 >PRO~G 113 31.39 29.60 17.36 31.39 28.91 15.22 31.39 29.25 16.29 3 0 97.91 -999 ? O2 CO3 A 1 >LEU~G 114 35.63 29.87 13.05 37.21 30.42 11.64 36.42 30.14 12.34 3 0 95.43 -999 ? O2 CO3 A 1 >GLU~G 115 32.50 25.05 9.63 34.11 25.09 8.27 33.31 25.07 8.95 2 0 100.21 -999 ? O2 CO3 A 1 >LEU~G 116 28.45 28.73 11.75 27.02 27.12 12.03 27.74 27.92 11.89 3 0 103.35 -999 ? O2 CO3 A 1 >THR~G 117 30.48 32.08 9.49 31.76 33.60 10.43 31.12 32.84 9.96 2 0 100.06 -999 ? O2 CO3 A 1 >GLN~G 118 34.06 29.55 6.87 34.73 31.56 6.64 34.39 30.55 6.75 2 0 99.78 -999 ? O2 CO3 A 1 >VAL~G 119 28.31 28.79 5.74 27.26 27.17 6.72 27.79 27.98 6.23 3 0 106.18 -999 ? O2 CO3 A 1 >LEU~G 120 26.69 33.10 7.05 25.07 32.46 8.26 25.88 32.78 7.66 3 0 106.57 -999 ? O2 CO3 A 1 >LYS~G 121 29.64 34.07 3.75 35.33 36.10 4.20 32.48 35.09 3.97 2 0 100.35 -999 ? O2 CO3 A 1 >TYR~G 122 32.16 31.55 0.87 34.49 32.81 1.30 33.33 32.18 1.09 3 0 104.05 -999 ? O2 CO3 A 1 >SER~G 123 26.49 29.73 0.72 25.69 28.31 2.45 26.09 29.02 1.58 2 0 109.91 -999 ? O2 CO3 A 1 >SER~G 124 24.39 31.33 -2.00 23.03 29.55 -2.81 23.71 30.44 -2.41 2 0 114.89 -999 ? O2 CO3 A 1 >GLY~G 125 21.02 33.00 -1.85 21.09 32.24 -1.91 21.05 32.62 -1.88 1 0 115.73 -999 ? O2 CO3 A 1 >LYS~G 126 18.71 30.04 -2.20 19.06 27.24 -7.42 18.89 28.64 -4.81 2 0 121.00 -999 ? O2 CO3 A 1 >TYR~G 127 22.40 26.47 1.14 23.28 24.38 2.69 22.84 25.42 1.91 3 0 112.94 -999 ? O2 CO3 A 1 >LEU~G 128 21.02 31.96 2.74 22.25 31.98 4.50 21.64 31.97 3.62 3 0 112.34 -999 ? O2 CO3 A 1 >GLN~G 129 14.92 31.62 0.03 13.76 33.40 -0.14 14.34 32.51 -0.06 2 0 120.90 -999 ? O2 CO3 A 1 >THR~G 130 16.02 27.73 1.75 16.17 26.31 0.15 16.10 27.02 0.95 2 0 119.35 -999 ? O2 CO3 A 1 >TYR~G 131 18.64 24.44 3.81 18.10 22.18 2.34 18.37 23.31 3.07 3 0 116.40 -999 ? O2 CO3 A 1 >VAL~G 132 18.04 29.44 7.32 19.99 30.16 7.81 19.01 29.80 7.56 3 0 112.81 -999 ? O2 CO3 A 1 >ALA.G 133 14.84 30.86 8.83 14.20 30.40 10.13 14.52 30.63 9.48 2 0 115.78 -999 ? O2 CO3 A 1 >ASP~G 134 16.11 34.43 11.33 15.81 36.46 11.52 15.96 35.45 11.43 2 0 113.33 -999 ? O2 CO3 A 1 >PRO~G 135 18.89 34.35 6.59 19.24 34.76 8.70 19.06 34.55 7.65 3 0 112.35 -999 ? O2 CO3 A 1 >ASP~G 136 20.15 39.42 9.92 21.58 40.95 9.86 20.86 40.18 9.89 2 0 108.90 -999 ? O2 CO3 A 1 >GLU~G 137 18.11 35.78 15.19 16.89 34.11 15.41 17.50 34.94 15.30 2 0 110.78 -999 ? O2 CO3 A 1 >MET~G 138 21.97 33.85 13.13 22.54 30.33 11.18 22.26 32.09 12.16 2 0 107.94 -999 ? O2 CO3 A 1 >ARG~G 139 25.66 38.67 9.13 24.46 40.94 10.81 25.06 39.81 9.97 2 0 105.92 -999 ? O2 CO3 A 1 >LYS~G 140 24.39 38.22 15.09 20.15 42.32 16.15 22.27 40.27 15.62 2 0 107.32 -999 ? O2 CO3 A 1 >GLU~G 141 21.87 34.53 17.18 20.54 32.97 17.31 21.20 33.75 17.24 2 0 106.76 -999 ? O2 CO3 A 1 >VAL~G 142 27.34 33.70 15.85 27.78 32.59 14.09 27.56 33.14 14.97 3 0 101.51 -999 ? O2 CO3 A 1 >LEU~G 143 28.63 38.22 15.27 29.29 40.22 15.16 28.96 39.22 15.22 3 0 99.87 -999 ? O2 CO3 A 1 >MET~G 144 28.21 37.45 19.71 25.35 38.08 22.66 26.78 37.77 21.18 2 0 99.93 -999 ? O2 CO3 A 1 >GLN~G 145 30.15 31.56 20.58 29.23 29.65 20.89 29.69 30.60 20.74 2 0 97.72 -999 ? O2 CO3 A 1 >LEU~G 146 32.93 35.33 17.21 33.37 33.77 15.77 33.15 34.55 16.49 3 0 95.78 -999 ? O2 CO3 A 1 >LEU~G 147 31.94 39.51 20.64 31.81 41.20 19.29 31.87 40.36 19.96 3 0 95.10 -999 ? O2 CO3 A 1 >ASN~G 148 31.27 35.37 24.09 29.42 36.34 24.55 30.34 35.86 24.32 2 0 95.51 -999 ? O2 CO3 A 1 >VAL~G 149 35.41 34.17 22.96 35.59 32.21 21.98 35.50 33.19 22.47 3 0 91.07 -999 ? O2 CO3 A 1 >LYS~G 150 37.52 37.06 21.65 38.83 41.98 17.91 38.17 39.52 19.78 2 0 89.92 -999 ? O2 CO3 A 1 >TYR~G 151 36.49 41.42 23.53 37.03 43.09 21.34 36.76 42.26 22.43 3 0 89.64 -999 ? O2 CO3 A 1 >GLY.G 152 37.53 36.51 27.31 36.81 36.80 27.12 37.17 36.65 27.22 1 0 86.97 -999 ? O2 CO3 A 1 >ARG.G 153 31.54 39.20 27.19 29.10 38.68 28.93 30.32 38.94 28.06 2 0 94.08 -999 ? O2 CO3 A 1 >VAL.G 154 33.70 32.74 28.17 32.35 32.41 26.59 33.03 32.57 27.38 3 0 91.36 -999 ? O2 CO3 A 1 >SER.G 155 36.47 30.23 28.59 36.62 29.69 30.90 36.54 29.96 29.75 2 0 87.06 -999 ? O2 CO3 A 1 >ASP.G 156 37.30 25.81 28.85 35.21 25.48 28.94 36.25 25.64 28.89 2 0 89.71 -999 ? O2 CO3 A 1 >PRO.G 157 38.45 28.95 24.17 37.45 26.98 24.65 37.95 27.97 24.41 3 0 88.64 -999 ? O2 CO3 A 1 >ASN.G 158 35.66 22.86 21.75 34.06 23.07 23.11 34.86 22.97 22.43 2 0 93.48 -999 ? O2 CO3 A 1 >GLY.G 159 38.88 24.73 19.29 39.11 24.76 20.09 39.00 24.75 19.69 1 0 90.65 -999 ? O2 CO3 A 1 >GLY.G 160 41.75 25.01 21.75 41.27 25.65 21.61 41.51 25.33 21.68 1 0 86.97 -999 ? O2 CO3 A 1 >ARG.G 161 46.90 28.70 25.11 49.52 28.88 23.64 48.21 28.79 24.38 2 0 78.71 -999 ? O2 CO3 A 1 >VAL.G 162 43.13 31.35 21.77 41.48 32.68 21.70 42.30 32.02 21.74 3 0 85.49 -999 ? O2 CO3 A 1 >ASN~G 163 47.65 31.62 20.34 47.28 30.70 18.51 47.46 31.16 19.42 2 0 82.98 -999 ? O2 CO3 A 1 >LYS~G 164 47.80 35.39 18.75 47.78 39.52 17.70 47.79 37.46 18.22 2 0 82.37 -999 ? O2 CO3 A 1 >ASP~G 165 47.34 32.58 14.88 49.30 32.93 14.26 48.32 32.76 14.57 2 0 83.40 -999 ? O2 CO3 A 1 >VAL~G 166 43.38 32.46 16.73 42.79 30.68 17.71 43.09 31.57 17.22 3 0 87.10 -999 ? O2 CO3 A 1 >GLU~G 167 42.65 38.06 19.19 43.31 38.90 21.01 42.98 38.48 20.10 2 0 84.51 -999 ? O2 CO3 A 1 >GLU~G 168 45.57 38.19 14.48 47.41 38.23 13.42 46.49 38.21 13.95 2 0 85.09 -999 ? O2 CO3 A 1 >ILE~G 169 41.43 33.07 12.78 41.03 31.65 12.64 41.23 32.36 12.71 3 0 90.97 -999 ? O2 CO3 A 1 >ILE~G 170 38.37 35.19 16.82 38.02 34.62 18.03 38.20 34.90 17.43 3 0 90.90 -999 ? O2 CO3 A 1 >SER~G 171 38.69 39.13 14.77 40.27 40.09 16.38 39.48 39.61 15.58 2 0 89.44 -999 ? O2 CO3 A 1 >MET~G 172 38.55 38.51 11.03 40.58 36.73 7.85 39.57 37.62 9.44 2 0 93.93 -999 ? O2 CO3 A 1 >ALA~G 173 35.43 36.36 11.28 35.29 35.06 12.06 35.36 35.71 11.67 2 0 96.11 -999 ? O2 CO3 A 1 >VAL~G 174 33.93 39.15 13.40 34.26 39.89 15.46 34.09 39.52 14.43 3 0 95.76 -999 ? O2 CO3 A 1 >ASP~G 175 35.91 42.20 10.16 37.15 43.06 11.64 36.53 42.63 10.90 2 0 94.60 -999 ? O2 CO3 A 1 >ASP~G 176 33.76 37.85 8.05 35.28 37.58 6.60 34.52 37.72 7.33 2 0 98.96 -999 ? O2 CO3 A 1 >LEU~G 177 29.84 38.23 11.39 29.84 36.09 11.78 29.84 37.16 11.58 3 0 100.93 -999 ? O2 CO3 A 1 >GLU~G 178 30.35 43.35 12.84 32.08 43.81 13.96 31.21 43.58 13.40 2 0 97.78 -999 ? O2 CO3 A 1 >ASN~G 179 31.83 43.51 6.28 33.26 44.69 7.35 32.55 44.10 6.81 2 0 100.24 -999 ? O2 CO3 A 1 >MET.G 180 27.86 40.87 5.92 27.91 36.86 6.88 27.89 38.86 6.40 2 0 105.01 -999 ? O2 CO3 A 1 >ASP.G 181 24.69 42.30 2.66 22.74 42.69 1.89 23.71 42.50 2.27 2 0 111.98 -999 ? O2 CO3 A 1 >LEU.G 182 22.36 37.65 5.70 24.07 36.30 5.79 23.21 36.97 5.75 3 0 109.61 -999 ? O2 CO3 A 1 >ARG.H 72 75.16 8.97 58.88 73.78 11.64 58.30 74.47 10.30 58.59 2 0 51.65 -999 ? O1 CO3 A 1 >PRO.H 73 80.66 7.37 54.44 79.62 9.07 55.48 80.14 8.22 54.96 3 0 49.00 -999 ? O1 CO3 A 1 >PRO~H 74 78.78 13.72 54.00 77.83 11.70 53.75 78.30 12.71 53.88 3 0 48.00 -999 ? O1 CO3 A 1 >TRP~H 75 73.11 7.82 49.44 72.07 9.82 46.21 72.59 8.82 47.82 3 0 56.16 -999 ? O1 CO3 A 1 >PRO~H 76 74.98 14.18 48.99 75.98 12.22 48.53 75.48 13.20 48.76 3 0 51.29 -999 ? O1 CO3 A 1 >LEU~H 77 80.69 12.23 49.88 81.01 14.35 50.32 80.85 13.29 50.10 3 0 46.56 -999 ? O1 CO3 A 1 >LEU~H 78 78.38 7.37 50.00 78.49 5.28 50.55 78.43 6.32 50.28 3 0 52.47 -999 ? O1 CO3 A 1 >HIS~H 79 75.87 8.87 43.91 75.38 9.10 41.88 75.63 8.99 42.89 3 0 55.33 -999 ? O1 CO3 A 1 >GLN~H 80 81.70 12.05 43.72 82.03 14.01 44.47 81.87 13.03 44.10 2 0 47.21 -999 ? O1 CO3 A 1 >ARG~H 81 84.26 7.80 48.77 82.79 8.88 51.24 83.53 8.34 50.00 2 0 47.42 -999 ? O1 CO3 A 1 >VAL~H 82 80.87 4.47 43.83 79.22 3.34 44.69 80.05 3.90 44.26 3 0 54.68 -999 ? O1 CO3 A 1 >VAL~H 83 80.45 6.19 40.46 79.23 7.84 39.68 79.84 7.02 40.07 3 0 54.46 -999 ? O3 CO3 A 1 >LEU~H 84 85.14 7.11 41.27 85.87 9.09 40.93 85.51 8.10 41.10 3 0 49.52 -999 ? O3 CO3 A 1 >LEU~H 85 84.01 1.82 41.61 84.93 1.66 43.56 84.47 1.74 42.58 3 0 53.84 -999 ? O3 CO3 A 1 >ARG~H 86 78.64 3.06 37.74 76.53 3.52 35.56 77.58 3.29 36.65 2 0 60.68 -999 ? O3 CO3 A 1 >GLU.H 87 84.07 6.44 35.32 83.73 6.11 33.27 83.90 6.28 34.29 2 0 55.51 -999 ? O3 CO3 A 1 >GLY.H 88 88.00 2.35 37.56 87.81 3.18 37.48 87.91 2.76 37.52 1 0 53.33 -999 ? O3 CO3 A 1 >LYS.H 89 89.12 5.59 39.17 90.56 9.43 35.59 89.84 7.51 37.38 2 0 48.19 -999 ? O3 CO3 A 1 >GLY.H 90 88.06 5.59 42.82 88.64 5.05 42.61 88.35 5.32 42.71 1 0 48.85 -999 ? O3 CO3 A 1 >ALA~H 91 89.15 3.59 45.83 88.97 4.14 47.24 89.06 3.86 46.54 2 0 47.79 -999 ? O1 CO3 A 1 >PRO~H 92 89.91 0.77 42.63 88.84 0.74 44.60 89.37 0.75 43.62 3 0 51.27 -999 ? O3 CO3 A 1 >GLU~H 93 92.42 0.56 47.26 92.03 2.65 47.19 92.22 1.60 47.22 2 0 47.18 -999 ? O3 CO3 A 1 >ASP~H 94 87.26 1.90 49.94 89.16 2.64 50.48 88.21 2.27 50.21 2 0 47.80 -999 ? O1 CO3 A 1 >ILE~H 95 84.80 -2.58 46.60 84.25 -3.06 45.20 84.53 -2.82 45.90 3 0 55.99 -999 ? O1 CO3 A 1 >ALA~H 96 83.75 -3.52 50.71 84.71 -4.42 51.45 84.23 -3.97 51.08 2 0 55.64 -999 ? O1 CO3 A 1 >LEU~H 97 84.95 0.63 52.86 84.84 2.09 54.47 84.90 1.36 53.67 3 0 50.65 -999 ? O1 CO3 A 1 >MET~H 98 81.49 1.76 50.56 83.56 3.04 47.22 82.52 2.40 48.89 2 0 51.94 -999 ? O1 CO3 A 1 >TRP~H 99 78.11 -4.61 49.94 74.60 -3.05 49.05 76.35 -3.83 49.49 3 0 60.90 -999 ? O1 CO3 A 1 >GLU~H 100 79.83 -2.70 56.07 78.33 -4.21 55.98 79.08 -3.45 56.02 2 0 58.69 -999 ? O1 CO3 A 1 >GLN~H 101 80.73 2.74 54.25 81.97 4.41 54.06 81.35 3.58 54.15 2 0 50.35 -999 ? O1 CO3 A 1 >THR~H 102 75.46 2.12 52.22 75.55 1.29 50.29 75.51 1.71 51.25 2 0 57.80 -999 ? O1 CO3 A 1 >LYS~H 103 74.10 -1.08 53.63 77.04 -6.00 53.25 75.57 -3.54 53.44 2 0 61.26 -999 ? O1 CO3 A 1 >HIS~H 104 75.69 0.63 59.21 75.61 1.00 61.26 75.65 0.81 60.24 3 0 56.62 -999 ? O1 CO3 A 1 >TYR~H 105 75.60 5.04 57.63 77.49 4.78 59.58 76.55 4.91 58.61 3 0 53.36 -999 ? O1 CO3 A 1 >TYR~H 106 72.86 6.15 53.02 74.23 8.29 54.17 73.54 7.22 53.60 3 0 54.98 -999 ? O1 CO3 A 1 >PRO.H 107 69.50 1.18 55.67 69.84 1.43 53.45 69.67 1.30 54.56 3 0 61.40 -999 ? O1 CO3 A 1 >ALA.H 108 66.63 2.45 51.53 65.73 3.42 52.28 66.18 2.94 51.91 2 0 63.64 -999 ? O1 CO3 A 1 >ASP.H 109 70.16 4.28 48.78 70.88 5.06 46.95 70.52 4.67 47.87 2 0 59.84 -999 ? O1 CO3 A 1 >TRP~H 110 65.68 4.34 44.91 67.08 5.69 41.49 66.38 5.02 43.20 3 0 64.49 -999 ? O1 CO3 A 1 >LEU~H 111 70.68 5.87 43.46 71.36 7.17 41.90 71.02 6.52 42.68 3 0 60.24 -999 ? O1 CO3 A 1 >ILE~H 112 74.62 3.52 46.20 75.72 3.94 47.10 75.17 3.73 46.65 3 0 57.47 -999 ? O1 CO3 A 1 >PRO~H 113 71.74 -0.03 46.33 73.10 0.36 44.60 72.42 0.17 45.47 3 0 62.03 -999 ? O1 CO3 A 1 >LEU~H 114 71.27 1.32 40.11 69.20 1.06 39.64 70.23 1.19 39.87 3 0 64.83 -999 ? O1 CO3 A 1 >GLU~H 115 75.22 4.23 40.93 75.55 5.50 39.26 75.38 4.86 40.09 2 0 58.73 -999 ? O3 CO3 A 1 >LEU~H 116 76.80 -1.38 43.57 78.32 -0.96 45.03 77.56 -1.17 44.30 3 0 59.69 -999 ? O1 CO3 A 1 >THR~H 117 75.19 -3.49 39.99 73.15 -4.11 39.69 74.17 -3.80 39.84 2 0 66.15 -999 ? O1 CO3 A 1 >GLN~H 118 75.38 -0.16 36.21 74.24 -1.65 35.21 74.81 -0.90 35.71 2 0 65.51 -999 ? O3 CO3 A 1 >VAL~H 119 80.29 -2.49 38.73 81.40 -1.61 40.39 80.84 -2.05 39.56 3 0 59.82 -999 ? O3 CO3 A 1 >LEU~H 120 78.67 -6.83 40.13 78.87 -6.96 42.26 78.77 -6.90 41.19 3 0 63.96 -999 ? O1 CO3 A 1 >LYS~H 121 78.23 -6.57 35.77 73.12 -5.11 32.37 75.68 -5.84 34.07 2 0 69.60 -999 ? O3 CO3 A 1 >TYR~H 122 79.47 -3.69 32.38 77.10 -3.53 31.04 78.29 -3.61 31.71 3 0 65.67 -999 ? O3 CO3 A 1 >SER~H 123 84.19 -5.62 35.84 84.24 -4.04 37.59 84.21 -4.83 36.72 2 0 59.95 -999 ? O3 CO3 A 1 >SER~H 124 87.02 -7.93 34.86 88.63 -6.18 35.16 87.83 -7.06 35.01 2 0 60.24 -999 ? O3 CO3 A 1 >GLY~H 125 86.63 -11.21 36.60 87.29 -10.70 36.49 86.96 -10.96 36.54 1 0 64.48 -999 ? O3 CO3 A 1 >LYS~H 126 90.23 -10.61 37.35 94.40 -10.81 34.13 92.32 -10.71 35.74 2 0 61.78 -999 ? O3 CO3 A 1 >TYR~H 127 88.49 -4.90 38.79 87.59 -2.69 40.11 88.04 -3.79 39.45 3 0 56.96 -999 ? O3 CO3 A 1 >LEU~H 128 85.76 -9.77 40.12 83.93 -8.64 39.81 84.84 -9.20 39.96 3 0 62.60 -999 ? O3 CO3 A 1 >GLN~H 129 90.57 -12.23 40.91 91.38 -13.82 39.81 90.97 -13.02 40.36 2 0 63.26 -999 ? O3 CO3 A 1 >THR~H 130 91.44 -8.92 43.29 92.72 -7.83 42.07 92.08 -8.37 42.68 2 0 56.91 -999 ? O3 CO3 A 1 >TYR~H 131 89.95 -4.08 43.84 91.89 -2.13 43.92 90.92 -3.11 43.88 3 0 53.33 -999 ? O3 CO3 A 1 >VAL~H 132 85.99 -8.02 45.85 84.04 -7.80 45.01 85.01 -7.91 45.43 3 0 59.78 -999 ? O1 CO3 A 1 >ALA.H 133 86.26 -10.49 48.64 86.11 -10.16 50.07 86.19 -10.32 49.35 2 0 59.78 -999 ? O1 CO3 A 1 >ASP~H 134 82.62 -13.43 48.95 81.35 -14.90 48.23 81.98 -14.17 48.59 2 0 66.60 -999 ? O1 CO3 A 1 >PRO~H 135 83.74 -12.26 43.72 82.11 -11.77 45.17 82.93 -12.02 44.44 3 0 64.43 -999 ? O1 CO3 A 1 >ASP~H 136 78.53 -15.14 44.46 76.83 -15.80 43.40 77.68 -15.47 43.93 2 0 71.05 -999 ? O1 CO3 A 1 >GLU~H 137 78.44 -12.26 50.68 80.08 -11.72 51.90 79.26 -11.99 51.29 2 0 64.00 -999 ? O1 CO3 A 1 >MET~H 138 78.14 -9.00 47.31 80.65 -5.98 46.03 79.39 -7.49 46.67 2 0 60.62 -999 ? O1 CO3 A 1 >ARG~H 139 75.38 -12.38 41.72 73.40 -14.50 42.65 74.39 -13.44 42.18 2 0 72.30 -999 ? O1 CO3 A 1 >LYS~H 140 73.31 -11.17 46.63 74.34 -16.75 48.54 73.82 -13.96 47.59 2 0 71.98 -999 ? O1 CO3 A 1 >GLU~H 141 75.05 -9.07 51.01 76.97 -8.64 51.83 76.01 -8.85 51.42 2 0 63.52 -999 ? O1 CO3 A 1 >VAL~H 142 72.83 -5.76 46.51 74.15 -4.92 45.05 73.49 -5.34 45.78 3 0 64.81 -999 ? O1 CO3 A 1 >LEU~H 143 70.06 -9.24 44.74 68.51 -10.38 43.78 69.28 -9.81 44.26 3 0 71.13 -999 ? O1 CO3 A 1 >MET~H 144 68.46 -8.05 48.71 70.18 -10.89 51.27 69.32 -9.47 49.99 2 0 69.72 -999 ? O1 CO3 A 1 >GLN~H 145 69.40 -1.89 49.50 70.84 -0.66 50.48 70.12 -1.27 49.99 2 0 62.46 -999 ? O1 CO3 A 1 >LEU~H 146 67.60 -3.84 44.49 68.74 -2.37 43.36 68.17 -3.11 43.93 3 0 67.60 -999 ? O1 CO3 A 1 >LEU~H 147 64.29 -7.44 46.85 64.22 -8.96 45.28 64.26 -8.20 46.06 3 0 73.12 -999 ? O1 CO3 A 1 >ASN~H 148 64.62 -4.01 51.06 65.03 -5.75 52.23 64.83 -4.88 51.64 2 0 69.73 -999 ? O1 CO3 A 1 >VAL~H 149 63.28 -1.00 48.01 64.62 0.65 47.56 63.95 -0.17 47.79 3 0 68.02 -999 ? O1 CO3 A 1 >LYS~H 150 61.28 -2.26 45.05 59.71 -6.11 40.28 60.49 -4.19 42.66 2 0 76.75 -999 ? O1 CO3 A 1 >TYR~H 151 58.72 -6.08 46.35 58.88 -7.46 43.93 58.80 -6.77 45.14 3 0 76.51 -999 ? O1 CO3 A 1 >GLY.H 152 58.67 -0.76 49.67 58.94 -1.51 49.86 58.81 -1.13 49.77 1 0 72.16 -999 ? O1 CO3 A 1 >ARG.H 153 59.76 -5.18 54.01 56.90 -6.20 53.79 58.33 -5.69 53.90 2 0 76.06 -999 ? O1 CO3 A 1 >VAL.H 154 62.07 0.25 53.53 64.21 0.33 53.11 63.14 0.29 53.32 3 0 67.34 -999 ? O1 CO3 A 1 >SER.H 155 61.36 3.99 53.45 59.17 3.69 54.45 60.27 3.84 53.95 2 0 68.60 -999 ? O1 CO3 A 1 >ASP.H 156 63.32 7.97 53.60 62.27 9.77 53.83 62.79 8.87 53.71 2 0 63.04 -999 ? O1 CO3 A 1 >PRO.H 157 63.24 5.41 48.42 64.67 6.41 49.84 63.96 5.91 49.13 3 0 64.38 -999 ? O1 CO3 A 1 >ASN.H 158 69.62 8.36 49.49 69.68 7.60 51.48 69.65 7.98 50.49 2 0 58.28 -999 ? O1 CO3 A 1 >GLY.H 159 68.00 8.28 45.24 67.38 8.45 45.73 67.69 8.36 45.48 1 0 60.88 -999 ? O1 CO3 A 1 >GLY.H 160 64.50 9.74 45.41 64.53 8.94 45.56 64.51 9.34 45.48 1 0 63.00 -999 ? O1 CO3 A 1 >ARG.H 161 57.13 9.76 45.11 56.00 10.03 42.26 56.56 9.90 43.69 2 0 71.02 -999 ? O1 CO3 A 1 >VAL.H 162 60.47 5.20 43.76 61.30 3.26 44.18 60.88 4.23 43.97 3 0 69.07 -999 ? O1 CO3 A 1 >ASN~H 163 57.79 7.31 40.35 59.28 7.58 38.85 58.54 7.45 39.60 2 0 70.41 -999 ? O1 CO3 A 1 >LYS~H 164 56.86 3.58 38.37 56.69 -0.98 37.04 56.77 1.30 37.70 2 0 77.26 -999 ? O1 CO3 A 1 >ASP~H 165 60.20 6.06 35.87 59.05 6.71 34.23 59.63 6.38 35.05 2 0 72.72 -999 ? O1 CO3 A 1 >VAL~H 166 62.38 3.99 39.03 63.23 5.33 40.53 62.80 4.66 39.78 3 0 68.63 -999 ? O1 CO3 A 1 >GLU~H 167 58.90 -0.68 41.04 56.89 -1.27 40.92 57.89 -0.98 40.98 2 0 76.02 -999 ? O1 CO3 A 1 >GLU~H 168 59.07 -0.35 35.15 58.14 0.28 33.36 58.61 -0.04 34.26 2 0 76.84 -999 ? O1 CO3 A 1 >ILE~H 169 65.71 1.56 36.08 65.71 3.05 35.90 65.71 2.30 35.99 3 0 69.01 -999 ? O1 CO3 A 1 >ILE~H 170 64.46 -0.93 41.07 64.35 -0.52 42.42 64.40 -0.73 41.74 3 0 69.63 -999 ? O1 CO3 A 1 >SER~H 171 63.62 -4.42 38.30 61.23 -4.33 38.59 62.42 -4.37 38.44 2 0 75.11 -999 ? O1 CO3 A 1 >MET~H 172 66.09 -4.28 35.41 65.50 -1.40 32.49 65.80 -2.84 33.95 2 0 72.57 -999 ? O3 CO3 A 1 >ALA~H 173 68.84 -4.21 38.00 69.10 -3.07 38.97 68.97 -3.64 38.48 2 0 68.52 -999 ? O1 CO3 A 1 >VAL~H 174 67.24 -6.98 40.05 65.50 -7.28 41.36 66.37 -7.13 40.71 3 0 72.40 -999 ? O1 CO3 A 1 >ASP~H 175 66.46 -8.77 35.58 64.40 -9.13 35.72 65.43 -8.95 35.65 2 0 76.72 -999 ? O1 CO3 A 1 >ASP~H 176 71.36 -6.79 35.98 71.00 -5.75 34.13 71.18 -6.27 35.05 2 0 70.69 -999 ? O3 CO3 A 1 >LEU~H 177 71.51 -8.76 40.74 72.56 -6.98 41.47 72.04 -7.87 41.11 3 0 68.91 -999 ? O1 CO3 A 1 >GLU~H 178 67.58 -12.24 40.79 65.46 -12.32 40.79 66.52 -12.28 40.79 2 0 76.41 -999 ? O1 CO3 A 1 >ASN~H 179 70.76 -13.23 34.94 68.65 -13.49 34.98 69.71 -13.36 34.96 2 0 77.03 -999 ? O3 CO3 A 1 >MET.H 180 75.02 -12.79 37.10 76.15 -9.14 38.64 75.59 -10.96 37.87 2 0 68.02 -999 ? O3 CO3 A 1