USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 608 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 50 GLN : amide:sc= 0.0312 X(o=0.074,f=0.33) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc= 0.043 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= 0.124 USER MOD Set 2.2: A 16 GLN : amide:sc= 0 X(o=0.12,f=0.12) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.12 K(o=-1.1,f=-4.8!) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= -0.461 (180deg=-0.488) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 180:sc= -3.47! USER MOD Single : A 37 SER OG : rot 180:sc= 0.276 USER MOD Single : A 38 THR OG1 : rot -101:sc= 1.03 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 MET CE :methyl 166:sc= -2.23! (180deg=-2.52!) USER MOD Single : A 47 MET CE :methyl -166:sc= -0.376 (180deg=-0.626) USER MOD Single : A 51 ASN : amide:sc= -0.927 X(o=-0.93,f=-0.6!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.83! USER MOD Single : A 58 GLN : amide:sc=-0.00613 X(o=-0.0061,f=-0.061) USER MOD Single : A 60 MET CE :methyl -111:sc= -0.0151 (180deg=-0.0559) USER MOD Single : A 69 SER OG : rot 66:sc= 1.12 USER MOD Single : A 71 THR OG1 : rot 24:sc= 0.218 USER MOD Single : A 80 MET CE :methyl 142:sc= -3.27! (180deg=-8.32!) USER MOD Single : A 81 MET CE :methyl -135:sc= -0.596 (180deg=-3.47!) USER MOD Single : A 85 MET CE :methyl 158:sc= 0 (180deg=-0.0422) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.429 3.268 1.932 1.00 0.90 N ATOM 45 CA ILE A 4 83.617 2.082 2.816 1.00 0.89 C ATOM 46 C ILE A 4 82.382 1.180 2.758 1.00 0.82 C ATOM 47 O ILE A 4 82.453 -0.004 3.022 1.00 0.85 O ATOM 48 CB ILE A 4 83.801 2.660 4.220 1.00 0.85 C ATOM 49 CG1 ILE A 4 82.455 3.162 4.748 1.00 1.02 C ATOM 50 CG2 ILE A 4 84.790 3.827 4.165 1.00 0.75 C ATOM 51 CD1 ILE A 4 81.918 2.183 5.793 1.00 1.74 C ATOM 0 HA ILE A 4 84.468 1.471 2.515 1.00 0.89 H new ATOM 0 HB ILE A 4 84.186 1.885 4.883 1.00 0.85 H new ATOM 0 HG12 ILE A 4 82.572 4.152 5.188 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.744 3.260 3.927 1.00 1.02 H new ATOM 0 HG21 ILE A 4 84.922 4.240 5.165 1.00 0.75 H new ATOM 0 HG22 ILE A 4 85.750 3.473 3.789 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.403 4.601 3.501 1.00 0.75 H new ATOM 0 HD11 ILE A 4 80.959 2.541 6.169 1.00 1.74 H new ATOM 0 HD12 ILE A 4 81.786 1.201 5.338 1.00 1.74 H new ATOM 0 HD13 ILE A 4 82.626 2.108 6.619 1.00 1.74 H new ATOM 63 N TYR A 5 81.251 1.731 2.413 1.00 0.78 N ATOM 64 CA TYR A 5 80.013 0.905 2.337 1.00 0.78 C ATOM 65 C TYR A 5 80.027 0.053 1.065 1.00 0.92 C ATOM 66 O TYR A 5 79.424 -1.001 1.005 1.00 0.99 O ATOM 67 CB TYR A 5 78.864 1.912 2.296 1.00 0.78 C ATOM 68 CG TYR A 5 78.714 2.559 3.652 1.00 0.92 C ATOM 69 CD1 TYR A 5 77.960 1.929 4.648 1.00 1.77 C ATOM 70 CD2 TYR A 5 79.329 3.790 3.912 1.00 1.31 C ATOM 71 CE1 TYR A 5 77.822 2.529 5.906 1.00 2.00 C ATOM 72 CE2 TYR A 5 79.191 4.389 5.170 1.00 1.36 C ATOM 73 CZ TYR A 5 78.437 3.760 6.167 1.00 1.35 C ATOM 74 OH TYR A 5 78.302 4.350 7.407 1.00 1.60 O ATOM 0 H TYR A 5 81.130 2.717 2.181 1.00 0.78 H new ATOM 0 HA TYR A 5 79.921 0.219 3.179 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.058 2.671 1.538 1.00 0.78 H new ATOM 0 HB3 TYR A 5 77.937 1.411 2.015 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.485 0.980 4.447 1.00 1.77 H new ATOM 0 HD2 TYR A 5 79.909 4.277 3.142 1.00 1.31 H new ATOM 0 HE1 TYR A 5 77.241 2.042 6.675 1.00 2.00 H new ATOM 0 HE2 TYR A 5 79.667 5.337 5.371 1.00 1.36 H new ATOM 0 HH TYR A 5 78.792 5.199 7.420 1.00 1.60 H new ATOM 84 N LYS A 6 80.713 0.497 0.046 1.00 1.02 N ATOM 85 CA LYS A 6 80.765 -0.292 -1.217 1.00 1.19 C ATOM 86 C LYS A 6 81.070 -1.758 -0.902 1.00 1.15 C ATOM 87 O LYS A 6 80.587 -2.659 -1.559 1.00 1.19 O ATOM 88 CB LYS A 6 81.900 0.330 -2.031 1.00 1.38 C ATOM 89 CG LYS A 6 81.926 -0.291 -3.430 1.00 1.86 C ATOM 90 CD LYS A 6 81.659 0.794 -4.476 1.00 1.94 C ATOM 91 CE LYS A 6 81.902 0.224 -5.875 1.00 2.16 C ATOM 92 NZ LYS A 6 80.750 0.702 -6.691 1.00 2.91 N ATOM 0 H LYS A 6 81.239 1.371 0.034 1.00 1.02 H new ATOM 0 HA LYS A 6 79.820 -0.269 -1.760 1.00 1.19 H new ATOM 0 HB2 LYS A 6 81.761 1.409 -2.103 1.00 1.38 H new ATOM 0 HB3 LYS A 6 82.854 0.164 -1.530 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.894 -0.758 -3.614 1.00 1.86 H new ATOM 0 HG3 LYS A 6 81.174 -1.076 -3.505 1.00 1.86 H new ATOM 0 HD2 LYS A 6 80.633 1.152 -4.391 1.00 1.94 H new ATOM 0 HD3 LYS A 6 82.311 1.650 -4.302 1.00 1.94 H new ATOM 0 HE2 LYS A 6 82.849 0.575 -6.285 1.00 2.16 H new ATOM 0 HE3 LYS A 6 81.947 -0.865 -5.855 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 80.845 0.351 -7.665 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 79.863 0.347 -6.281 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 80.737 1.742 -6.697 1.00 2.91 H new ATOM 106 N ALA A 7 81.866 -2.003 0.102 1.00 1.13 N ATOM 107 CA ALA A 7 82.201 -3.409 0.464 1.00 1.14 C ATOM 108 C ALA A 7 80.928 -4.167 0.852 1.00 1.06 C ATOM 109 O ALA A 7 80.814 -5.358 0.644 1.00 1.10 O ATOM 110 CB ALA A 7 83.146 -3.296 1.661 1.00 1.20 C ATOM 0 H ALA A 7 82.299 -1.289 0.688 1.00 1.13 H new ATOM 0 HA ALA A 7 82.658 -3.954 -0.363 1.00 1.14 H new ATOM 0 HB1 ALA A 7 83.439 -4.293 1.988 1.00 1.20 H new ATOM 0 HB2 ALA A 7 84.034 -2.733 1.372 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.639 -2.781 2.477 1.00 1.20 H new ATOM 116 N ALA A 8 79.970 -3.482 1.415 1.00 0.99 N ATOM 117 CA ALA A 8 78.703 -4.160 1.816 1.00 0.95 C ATOM 118 C ALA A 8 78.108 -4.914 0.625 1.00 0.95 C ATOM 119 O ALA A 8 77.977 -6.122 0.643 1.00 1.02 O ATOM 120 CB ALA A 8 77.770 -3.029 2.254 1.00 0.91 C ATOM 0 H ALA A 8 80.009 -2.483 1.615 1.00 0.99 H new ATOM 0 HA ALA A 8 78.859 -4.891 2.610 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.813 -3.447 2.565 1.00 0.91 H new ATOM 0 HB2 ALA A 8 78.219 -2.490 3.088 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.613 -2.344 1.421 1.00 0.91 H new ATOM 126 N VAL A 9 77.746 -4.209 -0.411 1.00 0.97 N ATOM 127 CA VAL A 9 77.158 -4.881 -1.604 1.00 1.07 C ATOM 128 C VAL A 9 78.132 -5.925 -2.159 1.00 1.16 C ATOM 129 O VAL A 9 77.758 -6.793 -2.922 1.00 1.18 O ATOM 130 CB VAL A 9 76.939 -3.760 -2.619 1.00 1.21 C ATOM 131 CG1 VAL A 9 76.267 -4.325 -3.871 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.043 -2.684 -2.002 1.00 1.49 C ATOM 0 H VAL A 9 77.832 -3.195 -0.483 1.00 0.97 H new ATOM 0 HA VAL A 9 76.232 -5.406 -1.368 1.00 1.07 H new ATOM 0 HB VAL A 9 77.900 -3.324 -2.890 1.00 1.21 H new ATOM 0 HG11 VAL A 9 76.112 -3.524 -4.594 1.00 1.89 H new ATOM 0 HG12 VAL A 9 76.904 -5.092 -4.311 1.00 1.89 H new ATOM 0 HG13 VAL A 9 75.306 -4.762 -3.602 1.00 1.89 H new ATOM 0 HG21 VAL A 9 75.886 -1.883 -2.725 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.082 -3.122 -1.731 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.522 -2.279 -1.110 1.00 1.49 H new ATOM 142 N GLU A 10 79.379 -5.846 -1.782 1.00 1.28 N ATOM 143 CA GLU A 10 80.374 -6.834 -2.289 1.00 1.44 C ATOM 144 C GLU A 10 80.222 -8.169 -1.554 1.00 1.41 C ATOM 145 O GLU A 10 80.944 -9.112 -1.806 1.00 1.54 O ATOM 146 CB GLU A 10 81.739 -6.212 -1.990 1.00 1.68 C ATOM 147 CG GLU A 10 82.528 -6.058 -3.291 1.00 2.16 C ATOM 148 CD GLU A 10 82.515 -4.593 -3.727 1.00 2.64 C ATOM 149 OE1 GLU A 10 81.479 -4.143 -4.190 1.00 3.13 O ATOM 150 OE2 GLU A 10 83.539 -3.945 -3.591 1.00 3.13 O ATOM 0 H GLU A 10 79.752 -5.141 -1.146 1.00 1.28 H new ATOM 0 HA GLU A 10 80.242 -7.041 -3.351 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.611 -5.240 -1.513 1.00 1.68 H new ATOM 0 HB3 GLU A 10 82.291 -6.840 -1.290 1.00 1.68 H new ATOM 0 HG2 GLU A 10 83.554 -6.397 -3.148 1.00 2.16 H new ATOM 0 HG3 GLU A 10 82.091 -6.684 -4.069 1.00 2.16 H new ATOM 157 N GLN A 11 79.286 -8.256 -0.649 1.00 1.37 N ATOM 158 CA GLN A 11 79.092 -9.531 0.099 1.00 1.43 C ATOM 159 C GLN A 11 77.766 -10.184 -0.301 1.00 1.24 C ATOM 160 O GLN A 11 77.493 -11.317 0.044 1.00 1.31 O ATOM 161 CB GLN A 11 79.067 -9.126 1.574 1.00 1.58 C ATOM 162 CG GLN A 11 80.338 -9.627 2.263 1.00 1.88 C ATOM 163 CD GLN A 11 81.351 -8.485 2.361 1.00 2.09 C ATOM 164 OE1 GLN A 11 81.364 -7.597 1.532 1.00 2.64 O ATOM 165 NE2 GLN A 11 82.204 -8.469 3.348 1.00 2.48 N ATOM 0 H GLN A 11 78.648 -7.501 -0.395 1.00 1.37 H new ATOM 0 HA GLN A 11 79.878 -10.256 -0.111 1.00 1.43 H new ATOM 0 HB2 GLN A 11 78.996 -8.042 1.663 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.187 -9.545 2.062 1.00 1.58 H new ATOM 0 HG2 GLN A 11 80.101 -10.003 3.258 1.00 1.88 H new ATOM 0 HG3 GLN A 11 80.765 -10.458 1.702 1.00 1.88 H new ATOM 0 HE21 GLN A 11 82.193 -9.215 4.044 1.00 2.48 H new ATOM 0 HE22 GLN A 11 82.882 -7.711 3.424 1.00 2.48 H new ATOM 174 N LEU A 12 76.940 -9.480 -1.025 1.00 1.24 N ATOM 175 CA LEU A 12 75.633 -10.065 -1.445 1.00 1.13 C ATOM 176 C LEU A 12 75.800 -10.856 -2.744 1.00 1.02 C ATOM 177 O LEU A 12 76.339 -10.366 -3.716 1.00 1.28 O ATOM 178 CB LEU A 12 74.712 -8.864 -1.665 1.00 1.12 C ATOM 179 CG LEU A 12 74.674 -8.009 -0.397 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.916 -6.711 -0.680 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.962 -8.782 0.715 1.00 1.49 C ATOM 0 H LEU A 12 77.112 -8.527 -1.344 1.00 1.24 H new ATOM 0 HA LEU A 12 75.233 -10.755 -0.702 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.068 -8.269 -2.506 1.00 1.12 H new ATOM 0 HB3 LEU A 12 73.708 -9.204 -1.917 1.00 1.12 H new ATOM 0 HG LEU A 12 75.692 -7.775 -0.085 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.889 -6.101 0.223 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.421 -6.161 -1.474 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.898 -6.945 -0.991 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.934 -8.175 1.620 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.944 -9.015 0.402 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.500 -9.708 0.916 1.00 1.49 H new ATOM 193 N THR A 13 75.343 -12.079 -2.769 1.00 0.93 N ATOM 194 CA THR A 13 75.476 -12.899 -4.007 1.00 0.93 C ATOM 195 C THR A 13 74.256 -12.695 -4.908 1.00 0.88 C ATOM 196 O THR A 13 73.280 -12.083 -4.519 1.00 0.86 O ATOM 197 CB THR A 13 75.548 -14.352 -3.526 1.00 1.03 C ATOM 198 OG1 THR A 13 75.454 -14.391 -2.108 1.00 1.13 O ATOM 199 CG2 THR A 13 76.875 -14.971 -3.968 1.00 1.20 C ATOM 0 H THR A 13 74.884 -12.545 -1.986 1.00 0.93 H new ATOM 0 HA THR A 13 76.355 -12.622 -4.589 1.00 0.93 H new ATOM 0 HB THR A 13 74.722 -14.917 -3.958 1.00 1.03 H new ATOM 0 HG1 THR A 13 75.499 -15.321 -1.803 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.926 -16.005 -3.626 1.00 1.20 H new ATOM 0 HG22 THR A 13 76.944 -14.945 -5.055 1.00 1.20 H new ATOM 0 HG23 THR A 13 77.702 -14.405 -3.538 1.00 1.20 H new ATOM 207 N GLU A 14 74.301 -13.202 -6.110 1.00 0.88 N ATOM 208 CA GLU A 14 73.143 -13.035 -7.033 1.00 0.87 C ATOM 209 C GLU A 14 71.837 -13.355 -6.300 1.00 0.82 C ATOM 210 O GLU A 14 70.901 -12.580 -6.312 1.00 0.79 O ATOM 211 CB GLU A 14 73.387 -14.038 -8.161 1.00 0.99 C ATOM 212 CG GLU A 14 72.643 -13.584 -9.418 1.00 1.98 C ATOM 213 CD GLU A 14 72.299 -14.803 -10.276 1.00 2.36 C ATOM 214 OE1 GLU A 14 72.026 -15.846 -9.705 1.00 3.17 O ATOM 215 OE2 GLU A 14 72.314 -14.673 -11.489 1.00 2.36 O ATOM 0 H GLU A 14 75.089 -13.724 -6.492 1.00 0.88 H new ATOM 0 HA GLU A 14 73.056 -12.016 -7.409 1.00 0.87 H new ATOM 0 HB2 GLU A 14 74.455 -14.118 -8.366 1.00 0.99 H new ATOM 0 HB3 GLU A 14 73.045 -15.029 -7.861 1.00 0.99 H new ATOM 0 HG2 GLU A 14 71.733 -13.052 -9.142 1.00 1.98 H new ATOM 0 HG3 GLU A 14 73.259 -12.888 -9.987 1.00 1.98 H new ATOM 222 N GLU A 15 71.766 -14.493 -5.663 1.00 0.85 N ATOM 223 CA GLU A 15 70.521 -14.861 -4.930 1.00 0.84 C ATOM 224 C GLU A 15 70.074 -13.706 -4.030 1.00 0.76 C ATOM 225 O GLU A 15 68.917 -13.337 -4.007 1.00 0.70 O ATOM 226 CB GLU A 15 70.903 -16.080 -4.090 1.00 0.92 C ATOM 227 CG GLU A 15 69.785 -17.123 -4.162 1.00 1.49 C ATOM 228 CD GLU A 15 70.395 -18.513 -4.351 1.00 1.88 C ATOM 229 OE1 GLU A 15 70.907 -18.772 -5.428 1.00 2.62 O ATOM 230 OE2 GLU A 15 70.337 -19.296 -3.416 1.00 2.07 O ATOM 0 H GLU A 15 72.516 -15.183 -5.619 1.00 0.85 H new ATOM 0 HA GLU A 15 69.692 -15.074 -5.605 1.00 0.84 H new ATOM 0 HB2 GLU A 15 71.837 -16.507 -4.455 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.071 -15.783 -3.055 1.00 0.92 H new ATOM 0 HG2 GLU A 15 69.189 -17.097 -3.250 1.00 1.49 H new ATOM 0 HG3 GLU A 15 69.112 -16.894 -4.989 1.00 1.49 H new ATOM 237 N GLN A 16 70.982 -13.131 -3.290 1.00 0.79 N ATOM 238 CA GLN A 16 70.607 -12.001 -2.392 1.00 0.74 C ATOM 239 C GLN A 16 70.355 -10.733 -3.214 1.00 0.68 C ATOM 240 O GLN A 16 69.344 -10.077 -3.068 1.00 0.67 O ATOM 241 CB GLN A 16 71.811 -11.810 -1.470 1.00 0.79 C ATOM 242 CG GLN A 16 71.670 -12.720 -0.247 1.00 0.88 C ATOM 243 CD GLN A 16 72.794 -12.420 0.745 1.00 1.70 C ATOM 244 OE1 GLN A 16 72.584 -11.743 1.732 1.00 2.53 O ATOM 245 NE2 GLN A 16 73.988 -12.900 0.525 1.00 2.20 N ATOM 0 H GLN A 16 71.967 -13.394 -3.268 1.00 0.79 H new ATOM 0 HA GLN A 16 69.694 -12.205 -1.833 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.732 -12.042 -2.005 1.00 0.79 H new ATOM 0 HB3 GLN A 16 71.879 -10.769 -1.155 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.701 -12.563 0.227 1.00 0.88 H new ATOM 0 HG3 GLN A 16 71.710 -13.766 -0.552 1.00 0.88 H new ATOM 0 HE21 GLN A 16 74.165 -13.468 -0.303 1.00 2.20 H new ATOM 0 HE22 GLN A 16 74.744 -12.707 1.182 1.00 2.20 H new ATOM 254 N LYS A 17 71.269 -10.385 -4.077 1.00 0.69 N ATOM 255 CA LYS A 17 71.084 -9.160 -4.908 1.00 0.68 C ATOM 256 C LYS A 17 69.758 -9.230 -5.672 1.00 0.62 C ATOM 257 O LYS A 17 69.094 -8.233 -5.876 1.00 0.57 O ATOM 258 CB LYS A 17 72.263 -9.159 -5.881 1.00 0.79 C ATOM 259 CG LYS A 17 73.473 -8.498 -5.217 1.00 1.01 C ATOM 260 CD LYS A 17 74.038 -7.418 -6.142 1.00 1.53 C ATOM 261 CE LYS A 17 75.426 -7.836 -6.630 1.00 1.70 C ATOM 262 NZ LYS A 17 76.369 -6.905 -5.948 1.00 2.33 N ATOM 0 H LYS A 17 72.136 -10.895 -4.243 1.00 0.69 H new ATOM 0 HA LYS A 17 71.053 -8.254 -4.303 1.00 0.68 H new ATOM 0 HB2 LYS A 17 72.508 -10.180 -6.173 1.00 0.79 H new ATOM 0 HB3 LYS A 17 71.996 -8.622 -6.791 1.00 0.79 H new ATOM 0 HG2 LYS A 17 73.182 -8.059 -4.263 1.00 1.01 H new ATOM 0 HG3 LYS A 17 74.237 -9.245 -5.004 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.372 -7.268 -6.992 1.00 1.53 H new ATOM 0 HD3 LYS A 17 74.098 -6.467 -5.613 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.639 -8.873 -6.372 1.00 1.70 H new ATOM 0 HE3 LYS A 17 75.505 -7.754 -7.714 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 77.337 -7.084 -6.284 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 76.104 -5.923 -6.163 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 76.325 -7.058 -4.920 1.00 2.33 H new ATOM 276 N ASN A 18 69.369 -10.402 -6.096 1.00 0.65 N ATOM 277 CA ASN A 18 68.088 -10.537 -6.845 1.00 0.64 C ATOM 278 C ASN A 18 66.897 -10.368 -5.895 1.00 0.58 C ATOM 279 O ASN A 18 65.978 -9.621 -6.162 1.00 0.56 O ATOM 280 CB ASN A 18 68.124 -11.952 -7.429 1.00 0.73 C ATOM 281 CG ASN A 18 66.709 -12.397 -7.804 1.00 0.91 C ATOM 282 OD1 ASN A 18 65.996 -11.686 -8.485 1.00 1.55 O ATOM 283 ND2 ASN A 18 66.271 -13.551 -7.383 1.00 1.35 N ATOM 0 H ASN A 18 69.883 -11.272 -5.956 1.00 0.65 H new ATOM 0 HA ASN A 18 67.977 -9.780 -7.621 1.00 0.64 H new ATOM 0 HB2 ASN A 18 68.767 -11.975 -8.309 1.00 0.73 H new ATOM 0 HB3 ASN A 18 68.552 -12.644 -6.703 1.00 0.73 H new ATOM 0 HD21 ASN A 18 65.329 -13.858 -7.625 1.00 1.35 H new ATOM 0 HD22 ASN A 18 66.871 -14.146 -6.812 1.00 1.35 H new ATOM 290 N GLU A 19 66.908 -11.060 -4.788 1.00 0.62 N ATOM 291 CA GLU A 19 65.777 -10.941 -3.822 1.00 0.64 C ATOM 292 C GLU A 19 65.530 -9.471 -3.472 1.00 0.58 C ATOM 293 O GLU A 19 64.406 -9.010 -3.445 1.00 0.61 O ATOM 294 CB GLU A 19 66.231 -11.720 -2.587 1.00 0.75 C ATOM 295 CG GLU A 19 65.319 -11.381 -1.405 1.00 1.47 C ATOM 296 CD GLU A 19 65.441 -12.471 -0.338 1.00 2.01 C ATOM 297 OE1 GLU A 19 66.559 -12.802 0.019 1.00 2.50 O ATOM 298 OE2 GLU A 19 64.412 -12.957 0.104 1.00 2.64 O ATOM 0 H GLU A 19 67.650 -11.702 -4.510 1.00 0.62 H new ATOM 0 HA GLU A 19 64.843 -11.329 -4.228 1.00 0.64 H new ATOM 0 HB2 GLU A 19 66.200 -12.791 -2.788 1.00 0.75 H new ATOM 0 HB3 GLU A 19 67.264 -11.470 -2.346 1.00 0.75 H new ATOM 0 HG2 GLU A 19 65.594 -10.414 -0.985 1.00 1.47 H new ATOM 0 HG3 GLU A 19 64.285 -11.300 -1.741 1.00 1.47 H new ATOM 305 N PHE A 20 66.571 -8.734 -3.200 1.00 0.58 N ATOM 306 CA PHE A 20 66.397 -7.295 -2.848 1.00 0.59 C ATOM 307 C PHE A 20 65.902 -6.504 -4.064 1.00 0.53 C ATOM 308 O PHE A 20 65.152 -5.557 -3.937 1.00 0.54 O ATOM 309 CB PHE A 20 67.789 -6.819 -2.434 1.00 0.67 C ATOM 310 CG PHE A 20 67.799 -6.504 -0.957 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.827 -5.654 -0.416 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.780 -7.062 -0.130 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.837 -5.363 0.954 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.790 -6.770 1.240 1.00 2.57 C ATOM 315 CZ PHE A 20 67.818 -5.920 1.781 1.00 2.67 C ATOM 0 H PHE A 20 67.536 -9.065 -3.206 1.00 0.58 H new ATOM 0 HA PHE A 20 65.662 -7.152 -2.056 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.528 -7.588 -2.657 1.00 0.67 H new ATOM 0 HB3 PHE A 20 68.067 -5.934 -3.007 1.00 0.67 H new ATOM 0 HD1 PHE A 20 66.070 -5.223 -1.055 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.529 -7.718 -0.548 1.00 1.87 H new ATOM 0 HE1 PHE A 20 66.087 -4.708 1.372 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.547 -7.200 1.879 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.826 -5.694 2.837 1.00 2.67 H new ATOM 325 N LYS A 21 66.321 -6.882 -5.241 1.00 0.53 N ATOM 326 CA LYS A 21 65.879 -6.148 -6.462 1.00 0.53 C ATOM 327 C LYS A 21 64.370 -6.305 -6.667 1.00 0.50 C ATOM 328 O LYS A 21 63.665 -5.347 -6.911 1.00 0.63 O ATOM 329 CB LYS A 21 66.644 -6.802 -7.614 1.00 0.61 C ATOM 330 CG LYS A 21 66.347 -6.052 -8.914 1.00 0.68 C ATOM 331 CD LYS A 21 67.238 -6.596 -10.033 1.00 1.26 C ATOM 332 CE LYS A 21 68.371 -5.606 -10.309 1.00 1.85 C ATOM 333 NZ LYS A 21 69.584 -6.451 -10.488 1.00 1.94 N ATOM 0 H LYS A 21 66.950 -7.667 -5.410 1.00 0.53 H new ATOM 0 HA LYS A 21 66.077 -5.079 -6.390 1.00 0.53 H new ATOM 0 HB2 LYS A 21 67.714 -6.786 -7.409 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.353 -7.848 -7.710 1.00 0.61 H new ATOM 0 HG2 LYS A 21 65.297 -6.169 -9.182 1.00 0.68 H new ATOM 0 HG3 LYS A 21 66.525 -4.985 -8.779 1.00 0.68 H new ATOM 0 HD2 LYS A 21 67.648 -7.565 -9.747 1.00 1.26 H new ATOM 0 HD3 LYS A 21 66.650 -6.753 -10.937 1.00 1.26 H new ATOM 0 HE2 LYS A 21 68.168 -5.012 -11.200 1.00 1.85 H new ATOM 0 HE3 LYS A 21 68.495 -4.907 -9.482 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 70.405 -5.843 -10.681 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 69.756 -7.000 -9.621 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 69.439 -7.101 -11.286 1.00 1.94 H new ATOM 347 N ALA A 22 63.869 -7.507 -6.573 1.00 0.51 N ATOM 348 CA ALA A 22 62.406 -7.723 -6.768 1.00 0.60 C ATOM 349 C ALA A 22 61.602 -6.867 -5.784 1.00 0.51 C ATOM 350 O ALA A 22 60.413 -6.676 -5.943 1.00 0.50 O ATOM 351 CB ALA A 22 62.185 -9.210 -6.488 1.00 0.76 C ATOM 0 H ALA A 22 64.409 -8.348 -6.370 1.00 0.51 H new ATOM 0 HA ALA A 22 62.080 -7.441 -7.769 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.129 -9.450 -6.611 1.00 0.76 H new ATOM 0 HB2 ALA A 22 62.776 -9.803 -7.186 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.493 -9.438 -5.467 1.00 0.76 H new ATOM 357 N ALA A 23 62.241 -6.354 -4.769 1.00 0.51 N ATOM 358 CA ALA A 23 61.509 -5.515 -3.777 1.00 0.47 C ATOM 359 C ALA A 23 61.884 -4.040 -3.945 1.00 0.43 C ATOM 360 O ALA A 23 61.325 -3.171 -3.305 1.00 0.46 O ATOM 361 CB ALA A 23 61.968 -6.029 -2.414 1.00 0.58 C ATOM 0 H ALA A 23 63.236 -6.479 -4.583 1.00 0.51 H new ATOM 0 HA ALA A 23 60.428 -5.582 -3.900 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.473 -5.461 -1.626 1.00 0.58 H new ATOM 0 HB2 ALA A 23 61.711 -7.084 -2.318 1.00 0.58 H new ATOM 0 HB3 ALA A 23 63.048 -5.909 -2.325 1.00 0.58 H new ATOM 367 N PHE A 24 62.827 -3.751 -4.797 1.00 0.54 N ATOM 368 CA PHE A 24 63.239 -2.332 -5.000 1.00 0.56 C ATOM 369 C PHE A 24 62.782 -1.834 -6.376 1.00 0.56 C ATOM 370 O PHE A 24 62.288 -0.732 -6.515 1.00 0.60 O ATOM 371 CB PHE A 24 64.766 -2.347 -4.912 1.00 0.66 C ATOM 372 CG PHE A 24 65.316 -1.054 -5.465 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.397 -0.865 -6.850 1.00 1.45 C ATOM 374 CD2 PHE A 24 65.745 -0.044 -4.594 1.00 1.24 C ATOM 375 CE1 PHE A 24 65.907 0.333 -7.365 1.00 1.61 C ATOM 376 CE2 PHE A 24 66.253 1.154 -5.109 1.00 1.24 C ATOM 377 CZ PHE A 24 66.334 1.343 -6.494 1.00 0.94 C ATOM 0 H PHE A 24 63.331 -4.435 -5.362 1.00 0.54 H new ATOM 0 HA PHE A 24 62.794 -1.665 -4.262 1.00 0.56 H new ATOM 0 HB2 PHE A 24 65.080 -2.474 -3.876 1.00 0.66 H new ATOM 0 HB3 PHE A 24 65.165 -3.193 -5.472 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.066 -1.644 -7.521 1.00 1.45 H new ATOM 0 HD2 PHE A 24 65.684 -0.190 -3.526 1.00 1.24 H new ATOM 0 HE1 PHE A 24 65.971 0.478 -8.433 1.00 1.61 H new ATOM 0 HE2 PHE A 24 66.583 1.933 -4.438 1.00 1.24 H new ATOM 0 HZ PHE A 24 66.726 2.268 -6.891 1.00 0.94 H new ATOM 387 N ASP A 25 62.947 -2.634 -7.394 1.00 0.58 N ATOM 388 CA ASP A 25 62.525 -2.203 -8.759 1.00 0.64 C ATOM 389 C ASP A 25 61.006 -2.012 -8.819 1.00 0.66 C ATOM 390 O ASP A 25 60.471 -1.520 -9.793 1.00 0.76 O ATOM 391 CB ASP A 25 62.957 -3.341 -9.683 1.00 0.68 C ATOM 392 CG ASP A 25 63.707 -2.766 -10.886 1.00 1.05 C ATOM 393 OD1 ASP A 25 63.097 -2.025 -11.641 1.00 1.58 O ATOM 394 OD2 ASP A 25 64.878 -3.075 -11.033 1.00 1.78 O ATOM 0 H ASP A 25 63.355 -3.567 -7.340 1.00 0.58 H new ATOM 0 HA ASP A 25 62.972 -1.250 -9.043 1.00 0.64 H new ATOM 0 HB2 ASP A 25 63.596 -4.039 -9.143 1.00 0.68 H new ATOM 0 HB3 ASP A 25 62.085 -3.902 -10.019 1.00 0.68 H new ATOM 399 N ILE A 26 60.306 -2.404 -7.790 1.00 0.61 N ATOM 400 CA ILE A 26 58.824 -2.250 -7.795 1.00 0.67 C ATOM 401 C ILE A 26 58.427 -0.810 -7.453 1.00 0.73 C ATOM 402 O ILE A 26 57.266 -0.509 -7.261 1.00 0.99 O ATOM 403 CB ILE A 26 58.333 -3.213 -6.718 1.00 0.70 C ATOM 404 CG1 ILE A 26 58.614 -4.648 -7.169 1.00 0.66 C ATOM 405 CG2 ILE A 26 56.827 -3.023 -6.510 1.00 0.83 C ATOM 406 CD1 ILE A 26 57.866 -5.624 -6.264 1.00 0.84 C ATOM 0 H ILE A 26 60.696 -2.824 -6.946 1.00 0.61 H new ATOM 0 HA ILE A 26 58.391 -2.465 -8.772 1.00 0.67 H new ATOM 0 HB ILE A 26 58.851 -3.015 -5.780 1.00 0.70 H new ATOM 0 HG12 ILE A 26 58.300 -4.783 -8.204 1.00 0.66 H new ATOM 0 HG13 ILE A 26 59.685 -4.849 -7.131 1.00 0.66 H new ATOM 0 HG21 ILE A 26 56.476 -3.711 -5.741 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.629 -1.998 -6.197 1.00 0.83 H new ATOM 0 HG23 ILE A 26 56.302 -3.225 -7.444 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.067 -6.646 -6.586 1.00 0.84 H new ATOM 0 HD12 ILE A 26 58.201 -5.496 -5.235 1.00 0.84 H new ATOM 0 HD13 ILE A 26 56.795 -5.428 -6.324 1.00 0.84 H new ATOM 418 N PHE A 27 59.375 0.082 -7.373 1.00 0.57 N ATOM 419 CA PHE A 27 59.033 1.495 -7.040 1.00 0.63 C ATOM 420 C PHE A 27 59.994 2.465 -7.732 1.00 0.59 C ATOM 421 O PHE A 27 60.332 3.502 -7.197 1.00 0.67 O ATOM 422 CB PHE A 27 59.181 1.590 -5.522 1.00 0.70 C ATOM 423 CG PHE A 27 58.288 0.566 -4.863 1.00 0.67 C ATOM 424 CD1 PHE A 27 56.903 0.762 -4.832 1.00 1.17 C ATOM 425 CD2 PHE A 27 58.847 -0.580 -4.284 1.00 1.44 C ATOM 426 CE1 PHE A 27 56.075 -0.188 -4.221 1.00 1.20 C ATOM 427 CE2 PHE A 27 58.019 -1.528 -3.673 1.00 1.65 C ATOM 428 CZ PHE A 27 56.633 -1.333 -3.641 1.00 1.09 C ATOM 0 H PHE A 27 60.367 -0.104 -7.523 1.00 0.57 H new ATOM 0 HA PHE A 27 58.030 1.760 -7.374 1.00 0.63 H new ATOM 0 HB2 PHE A 27 60.219 1.420 -5.236 1.00 0.70 H new ATOM 0 HB3 PHE A 27 58.916 2.591 -5.182 1.00 0.70 H new ATOM 0 HD1 PHE A 27 56.472 1.646 -5.279 1.00 1.17 H new ATOM 0 HD2 PHE A 27 59.916 -0.732 -4.309 1.00 1.44 H new ATOM 0 HE1 PHE A 27 55.006 -0.037 -4.197 1.00 1.20 H new ATOM 0 HE2 PHE A 27 58.450 -2.411 -3.225 1.00 1.65 H new ATOM 0 HZ PHE A 27 55.995 -2.066 -3.169 1.00 1.09 H new ATOM 438 N VAL A 28 60.434 2.145 -8.918 1.00 0.58 N ATOM 439 CA VAL A 28 61.367 3.063 -9.634 1.00 0.59 C ATOM 440 C VAL A 28 60.589 3.938 -10.621 1.00 0.64 C ATOM 441 O VAL A 28 61.129 4.421 -11.596 1.00 0.73 O ATOM 442 CB VAL A 28 62.340 2.150 -10.381 1.00 0.60 C ATOM 443 CG1 VAL A 28 63.563 2.956 -10.816 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.785 1.011 -9.460 1.00 1.37 C ATOM 0 H VAL A 28 60.190 1.292 -9.421 1.00 0.58 H new ATOM 0 HA VAL A 28 61.887 3.734 -8.950 1.00 0.59 H new ATOM 0 HB VAL A 28 61.844 1.735 -11.259 1.00 0.60 H new ATOM 0 HG11 VAL A 28 64.257 2.306 -11.349 1.00 1.41 H new ATOM 0 HG12 VAL A 28 63.249 3.767 -11.473 1.00 1.41 H new ATOM 0 HG13 VAL A 28 64.057 3.371 -9.937 1.00 1.41 H new ATOM 0 HG21 VAL A 28 63.478 0.361 -9.994 1.00 1.37 H new ATOM 0 HG22 VAL A 28 63.279 1.426 -8.581 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.914 0.434 -9.148 1.00 1.37 H new ATOM 454 N LEU A 29 59.324 4.143 -10.374 1.00 0.75 N ATOM 455 CA LEU A 29 58.510 4.984 -11.298 1.00 0.91 C ATOM 456 C LEU A 29 58.909 6.455 -11.164 1.00 1.10 C ATOM 457 O LEU A 29 58.301 7.209 -10.430 1.00 1.54 O ATOM 458 CB LEU A 29 57.063 4.778 -10.850 1.00 1.17 C ATOM 459 CG LEU A 29 56.912 5.223 -9.395 1.00 1.49 C ATOM 460 CD1 LEU A 29 55.999 6.449 -9.327 1.00 2.09 C ATOM 461 CD2 LEU A 29 56.297 4.087 -8.575 1.00 1.73 C ATOM 0 H LEU A 29 58.819 3.765 -9.573 1.00 0.75 H new ATOM 0 HA LEU A 29 58.656 4.710 -12.343 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.389 5.349 -11.488 1.00 1.17 H new ATOM 0 HB3 LEU A 29 56.785 3.729 -10.951 1.00 1.17 H new ATOM 0 HG LEU A 29 57.892 5.476 -8.991 1.00 1.49 H new ATOM 0 HD11 LEU A 29 55.892 6.766 -8.290 1.00 2.09 H new ATOM 0 HD12 LEU A 29 56.435 7.260 -9.911 1.00 2.09 H new ATOM 0 HD13 LEU A 29 55.019 6.196 -9.732 1.00 2.09 H new ATOM 0 HD21 LEU A 29 56.189 4.404 -7.538 1.00 1.73 H new ATOM 0 HD22 LEU A 29 55.317 3.834 -8.981 1.00 1.73 H new ATOM 0 HD23 LEU A 29 56.946 3.212 -8.622 1.00 1.73 H new ATOM 473 N GLY A 30 59.926 6.870 -11.868 1.00 1.47 N ATOM 474 CA GLY A 30 60.363 8.291 -11.781 1.00 1.89 C ATOM 475 C GLY A 30 61.869 8.350 -11.523 1.00 1.94 C ATOM 476 O GLY A 30 62.624 7.530 -12.006 1.00 2.46 O ATOM 0 H GLY A 30 60.473 6.286 -12.500 1.00 1.47 H new ATOM 0 HA2 GLY A 30 60.122 8.813 -12.707 1.00 1.89 H new ATOM 0 HA3 GLY A 30 59.826 8.799 -10.979 1.00 1.89 H new ATOM 480 N ALA A 31 62.312 9.318 -10.767 1.00 1.89 N ATOM 481 CA ALA A 31 63.771 9.434 -10.479 1.00 2.14 C ATOM 482 C ALA A 31 64.561 9.522 -11.784 1.00 2.28 C ATOM 483 O ALA A 31 65.758 9.317 -11.816 1.00 2.46 O ATOM 484 CB ALA A 31 64.130 8.159 -9.715 1.00 1.97 C ATOM 0 H ALA A 31 61.727 10.034 -10.336 1.00 1.89 H new ATOM 0 HA ALA A 31 64.008 10.330 -9.905 1.00 2.14 H new ATOM 0 HB1 ALA A 31 65.191 8.170 -9.467 1.00 1.97 H new ATOM 0 HB2 ALA A 31 63.543 8.107 -8.798 1.00 1.97 H new ATOM 0 HB3 ALA A 31 63.912 7.290 -10.335 1.00 1.97 H new ATOM 490 N GLU A 32 63.892 9.836 -12.856 1.00 2.73 N ATOM 491 CA GLU A 32 64.580 9.952 -14.177 1.00 2.98 C ATOM 492 C GLU A 32 65.662 8.879 -14.329 1.00 2.33 C ATOM 493 O GLU A 32 66.635 9.067 -15.033 1.00 2.34 O ATOM 494 CB GLU A 32 65.209 11.346 -14.170 1.00 3.71 C ATOM 495 CG GLU A 32 64.973 12.017 -15.524 1.00 4.48 C ATOM 496 CD GLU A 32 64.991 13.537 -15.351 1.00 5.14 C ATOM 497 OE1 GLU A 32 64.009 14.070 -14.862 1.00 5.71 O ATOM 498 OE2 GLU A 32 65.988 14.142 -15.711 1.00 5.38 O ATOM 0 H GLU A 32 62.889 10.020 -12.877 1.00 2.73 H new ATOM 0 HA GLU A 32 63.888 9.812 -15.008 1.00 2.98 H new ATOM 0 HB2 GLU A 32 64.775 11.949 -13.372 1.00 3.71 H new ATOM 0 HB3 GLU A 32 66.278 11.274 -13.969 1.00 3.71 H new ATOM 0 HG2 GLU A 32 65.743 11.712 -16.232 1.00 4.48 H new ATOM 0 HG3 GLU A 32 64.016 11.699 -15.938 1.00 4.48 H new ATOM 505 N ASP A 33 65.510 7.756 -13.680 1.00 2.13 N ATOM 506 CA ASP A 33 66.538 6.690 -13.801 1.00 2.25 C ATOM 507 C ASP A 33 66.005 5.375 -13.231 1.00 1.67 C ATOM 508 O ASP A 33 64.863 5.014 -13.434 1.00 2.00 O ATOM 509 CB ASP A 33 67.725 7.200 -12.982 1.00 3.20 C ATOM 510 CG ASP A 33 69.030 6.735 -13.629 1.00 3.87 C ATOM 511 OD1 ASP A 33 68.959 6.112 -14.676 1.00 4.49 O ATOM 512 OD2 ASP A 33 70.078 7.008 -13.067 1.00 4.16 O ATOM 0 H ASP A 33 64.720 7.534 -13.074 1.00 2.13 H new ATOM 0 HA ASP A 33 66.815 6.490 -14.836 1.00 2.25 H new ATOM 0 HB2 ASP A 33 67.702 8.288 -12.927 1.00 3.20 H new ATOM 0 HB3 ASP A 33 67.661 6.828 -11.959 1.00 3.20 H new ATOM 517 N GLY A 34 66.825 4.661 -12.518 1.00 1.10 N ATOM 518 CA GLY A 34 66.379 3.369 -11.929 1.00 1.18 C ATOM 519 C GLY A 34 66.395 3.483 -10.407 1.00 0.92 C ATOM 520 O GLY A 34 66.923 2.635 -9.715 1.00 1.03 O ATOM 0 H GLY A 34 67.791 4.917 -12.316 1.00 1.10 H new ATOM 0 HA2 GLY A 34 65.376 3.123 -12.277 1.00 1.18 H new ATOM 0 HA3 GLY A 34 67.036 2.561 -12.253 1.00 1.18 H new ATOM 524 N CYS A 35 65.826 4.532 -9.879 1.00 0.78 N ATOM 525 CA CYS A 35 65.815 4.707 -8.396 1.00 0.68 C ATOM 526 C CYS A 35 64.379 4.823 -7.882 1.00 0.69 C ATOM 527 O CYS A 35 63.474 5.180 -8.611 1.00 0.89 O ATOM 528 CB CYS A 35 66.580 6.006 -8.145 1.00 0.78 C ATOM 529 SG CYS A 35 68.244 5.873 -8.845 1.00 1.27 S ATOM 0 H CYS A 35 65.369 5.275 -10.408 1.00 0.78 H new ATOM 0 HA CYS A 35 66.266 3.860 -7.880 1.00 0.68 H new ATOM 0 HB2 CYS A 35 66.050 6.845 -8.596 1.00 0.78 H new ATOM 0 HB3 CYS A 35 66.639 6.205 -7.075 1.00 0.78 H new ATOM 0 HG CYS A 35 68.894 6.979 -8.633 1.00 1.27 H new ATOM 535 N ILE A 36 64.161 4.525 -6.629 1.00 0.57 N ATOM 536 CA ILE A 36 62.780 4.619 -6.074 1.00 0.57 C ATOM 537 C ILE A 36 62.645 5.857 -5.187 1.00 0.50 C ATOM 538 O ILE A 36 63.616 6.516 -4.869 1.00 0.60 O ATOM 539 CB ILE A 36 62.596 3.346 -5.247 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.473 3.420 -3.995 1.00 0.60 C ATOM 541 CG2 ILE A 36 63.004 2.133 -6.083 1.00 0.72 C ATOM 542 CD1 ILE A 36 63.241 2.177 -3.134 1.00 0.75 C ATOM 0 H ILE A 36 64.876 4.222 -5.968 1.00 0.57 H new ATOM 0 HA ILE A 36 62.029 4.709 -6.858 1.00 0.57 H new ATOM 0 HB ILE A 36 61.551 3.251 -4.953 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.523 3.488 -4.278 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.237 4.319 -3.426 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.873 1.225 -5.494 1.00 0.72 H new ATOM 0 HG22 ILE A 36 62.381 2.080 -6.976 1.00 0.72 H new ATOM 0 HG23 ILE A 36 64.050 2.228 -6.376 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.866 2.230 -2.242 1.00 0.75 H new ATOM 0 HD12 ILE A 36 62.193 2.129 -2.840 1.00 0.75 H new ATOM 0 HD13 ILE A 36 63.499 1.285 -3.705 1.00 0.75 H new ATOM 554 N SER A 37 61.446 6.179 -4.788 1.00 0.54 N ATOM 555 CA SER A 37 61.242 7.375 -3.922 1.00 0.50 C ATOM 556 C SER A 37 61.555 7.032 -2.464 1.00 0.48 C ATOM 557 O SER A 37 61.357 5.917 -2.021 1.00 0.60 O ATOM 558 CB SER A 37 59.765 7.731 -4.085 1.00 0.55 C ATOM 559 OG SER A 37 59.325 8.441 -2.934 1.00 1.02 O ATOM 0 H SER A 37 60.597 5.665 -5.024 1.00 0.54 H new ATOM 0 HA SER A 37 61.894 8.203 -4.199 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.622 8.339 -4.979 1.00 0.55 H new ATOM 0 HB3 SER A 37 59.173 6.825 -4.217 1.00 0.55 H new ATOM 0 HG SER A 37 58.378 8.673 -3.035 1.00 1.02 H new ATOM 565 N THR A 38 62.043 7.982 -1.714 1.00 0.48 N ATOM 566 CA THR A 38 62.369 7.710 -0.285 1.00 0.53 C ATOM 567 C THR A 38 61.096 7.363 0.493 1.00 0.53 C ATOM 568 O THR A 38 61.147 6.769 1.552 1.00 0.59 O ATOM 569 CB THR A 38 62.979 9.013 0.235 1.00 0.64 C ATOM 570 OG1 THR A 38 62.350 10.116 -0.403 1.00 0.62 O ATOM 571 CG2 THR A 38 64.478 9.032 -0.069 1.00 0.85 C ATOM 0 H THR A 38 62.230 8.934 -2.029 1.00 0.48 H new ATOM 0 HA THR A 38 63.049 6.866 -0.169 1.00 0.53 H new ATOM 0 HB THR A 38 62.828 9.082 1.312 1.00 0.64 H new ATOM 0 HG1 THR A 38 62.930 10.455 -1.117 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.913 9.960 0.301 1.00 0.85 H new ATOM 0 HG22 THR A 38 64.959 8.185 0.420 1.00 0.85 H new ATOM 0 HG23 THR A 38 64.632 8.964 -1.146 1.00 0.85 H new ATOM 579 N LYS A 39 59.954 7.730 -0.023 1.00 0.60 N ATOM 580 CA LYS A 39 58.680 7.420 0.688 1.00 0.73 C ATOM 581 C LYS A 39 58.247 5.981 0.393 1.00 0.66 C ATOM 582 O LYS A 39 57.350 5.451 1.020 1.00 0.87 O ATOM 583 CB LYS A 39 57.661 8.410 0.125 1.00 0.90 C ATOM 584 CG LYS A 39 58.188 9.838 0.290 1.00 1.78 C ATOM 585 CD LYS A 39 57.401 10.779 -0.624 1.00 2.12 C ATOM 586 CE LYS A 39 57.619 12.226 -0.178 1.00 2.70 C ATOM 587 NZ LYS A 39 57.265 13.051 -1.366 1.00 2.96 N ATOM 0 H LYS A 39 59.848 8.231 -0.905 1.00 0.60 H new ATOM 0 HA LYS A 39 58.779 7.508 1.770 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.477 8.199 -0.928 1.00 0.90 H new ATOM 0 HB3 LYS A 39 56.708 8.301 0.643 1.00 0.90 H new ATOM 0 HG2 LYS A 39 58.090 10.156 1.328 1.00 1.78 H new ATOM 0 HG3 LYS A 39 59.249 9.877 0.043 1.00 1.78 H new ATOM 0 HD2 LYS A 39 57.724 10.653 -1.657 1.00 2.12 H new ATOM 0 HD3 LYS A 39 56.340 10.533 -0.590 1.00 2.12 H new ATOM 0 HE2 LYS A 39 56.990 12.475 0.677 1.00 2.70 H new ATOM 0 HE3 LYS A 39 58.652 12.394 0.126 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 57.389 14.058 -1.139 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 57.884 12.797 -2.162 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 56.274 12.875 -1.628 1.00 2.96 H new ATOM 601 N GLU A 40 58.876 5.345 -0.558 1.00 0.52 N ATOM 602 CA GLU A 40 58.498 3.942 -0.892 1.00 0.56 C ATOM 603 C GLU A 40 59.374 2.956 -0.112 1.00 0.52 C ATOM 604 O GLU A 40 58.932 1.890 0.269 1.00 0.59 O ATOM 605 CB GLU A 40 58.751 3.813 -2.394 1.00 0.71 C ATOM 606 CG GLU A 40 57.977 4.903 -3.137 1.00 1.06 C ATOM 607 CD GLU A 40 56.509 4.493 -3.263 1.00 1.41 C ATOM 608 OE1 GLU A 40 56.118 3.552 -2.593 1.00 2.23 O ATOM 609 OE2 GLU A 40 55.802 5.127 -4.029 1.00 1.60 O ATOM 0 H GLU A 40 59.634 5.736 -1.117 1.00 0.52 H new ATOM 0 HA GLU A 40 57.463 3.719 -0.631 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.817 3.902 -2.603 1.00 0.71 H new ATOM 0 HB3 GLU A 40 58.439 2.829 -2.743 1.00 0.71 H new ATOM 0 HG2 GLU A 40 58.056 5.849 -2.601 1.00 1.06 H new ATOM 0 HG3 GLU A 40 58.408 5.059 -4.126 1.00 1.06 H new ATOM 616 N LEU A 41 60.609 3.304 0.128 1.00 0.51 N ATOM 617 CA LEU A 41 61.509 2.385 0.884 1.00 0.54 C ATOM 618 C LEU A 41 60.759 1.773 2.070 1.00 0.56 C ATOM 619 O LEU A 41 61.003 0.648 2.459 1.00 0.70 O ATOM 620 CB LEU A 41 62.658 3.267 1.373 1.00 0.62 C ATOM 621 CG LEU A 41 63.991 2.566 1.107 1.00 0.64 C ATOM 622 CD1 LEU A 41 65.112 3.300 1.845 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.915 1.121 1.607 1.00 1.40 C ATOM 0 H LEU A 41 61.034 4.184 -0.166 1.00 0.51 H new ATOM 0 HA LEU A 41 61.865 1.557 0.271 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.634 4.230 0.863 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.548 3.468 2.439 1.00 0.62 H new ATOM 0 HG LEU A 41 64.196 2.572 0.037 1.00 0.64 H new ATOM 0 HD11 LEU A 41 66.061 2.800 1.655 1.00 1.18 H new ATOM 0 HD12 LEU A 41 65.167 4.330 1.491 1.00 1.18 H new ATOM 0 HD13 LEU A 41 64.907 3.295 2.916 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.864 0.620 1.418 1.00 1.40 H new ATOM 0 HD22 LEU A 41 63.709 1.117 2.677 1.00 1.40 H new ATOM 0 HD23 LEU A 41 63.117 0.596 1.082 1.00 1.40 H new ATOM 635 N GLY A 42 59.845 2.506 2.647 1.00 0.57 N ATOM 636 CA GLY A 42 59.078 1.965 3.804 1.00 0.60 C ATOM 637 C GLY A 42 58.473 0.612 3.424 1.00 0.55 C ATOM 638 O GLY A 42 58.726 -0.392 4.060 1.00 0.57 O ATOM 0 H GLY A 42 59.597 3.455 2.367 1.00 0.57 H new ATOM 0 HA2 GLY A 42 59.733 1.853 4.668 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.289 2.661 4.089 1.00 0.60 H new ATOM 642 N LYS A 43 57.680 0.576 2.389 1.00 0.57 N ATOM 643 CA LYS A 43 57.064 -0.715 1.967 1.00 0.58 C ATOM 644 C LYS A 43 58.146 -1.675 1.469 1.00 0.56 C ATOM 645 O LYS A 43 57.930 -2.866 1.357 1.00 0.60 O ATOM 646 CB LYS A 43 56.112 -0.345 0.828 1.00 0.65 C ATOM 647 CG LYS A 43 54.777 0.128 1.408 1.00 0.99 C ATOM 648 CD LYS A 43 54.227 1.273 0.556 1.00 1.28 C ATOM 649 CE LYS A 43 52.703 1.322 0.687 1.00 1.53 C ATOM 650 NZ LYS A 43 52.278 2.446 -0.192 1.00 1.86 N ATOM 0 H LYS A 43 57.432 1.383 1.817 1.00 0.57 H new ATOM 0 HA LYS A 43 56.546 -1.214 2.786 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.552 0.441 0.214 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.953 -1.206 0.179 1.00 0.65 H new ATOM 0 HG2 LYS A 43 54.065 -0.697 1.430 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.913 0.459 2.437 1.00 0.99 H new ATOM 0 HD2 LYS A 43 54.661 2.220 0.877 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.508 1.131 -0.487 1.00 1.28 H new ATOM 0 HE2 LYS A 43 52.249 0.382 0.373 1.00 1.53 H new ATOM 0 HE3 LYS A 43 52.401 1.493 1.720 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 51.243 2.543 -0.156 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 52.720 3.329 0.135 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 52.573 2.253 -1.170 1.00 1.86 H new ATOM 664 N VAL A 44 59.310 -1.167 1.167 1.00 0.54 N ATOM 665 CA VAL A 44 60.406 -2.046 0.675 1.00 0.56 C ATOM 666 C VAL A 44 61.154 -2.675 1.854 1.00 0.59 C ATOM 667 O VAL A 44 61.770 -3.715 1.727 1.00 0.57 O ATOM 668 CB VAL A 44 61.327 -1.115 -0.111 1.00 0.59 C ATOM 669 CG1 VAL A 44 62.659 -1.817 -0.372 1.00 1.36 C ATOM 670 CG2 VAL A 44 60.670 -0.756 -1.445 1.00 1.36 C ATOM 0 H VAL A 44 59.549 -0.178 1.240 1.00 0.54 H new ATOM 0 HA VAL A 44 60.036 -2.869 0.064 1.00 0.56 H new ATOM 0 HB VAL A 44 61.502 -0.206 0.465 1.00 0.59 H new ATOM 0 HG11 VAL A 44 63.317 -1.153 -0.933 1.00 1.36 H new ATOM 0 HG12 VAL A 44 63.127 -2.074 0.578 1.00 1.36 H new ATOM 0 HG13 VAL A 44 62.485 -2.726 -0.948 1.00 1.36 H new ATOM 0 HG21 VAL A 44 61.327 -0.092 -2.007 1.00 1.36 H new ATOM 0 HG22 VAL A 44 60.495 -1.665 -2.021 1.00 1.36 H new ATOM 0 HG23 VAL A 44 59.720 -0.255 -1.259 1.00 1.36 H new ATOM 680 N MET A 45 61.105 -2.053 3.000 1.00 0.74 N ATOM 681 CA MET A 45 61.815 -2.617 4.185 1.00 0.84 C ATOM 682 C MET A 45 60.977 -3.728 4.823 1.00 0.86 C ATOM 683 O MET A 45 61.493 -4.751 5.230 1.00 0.89 O ATOM 684 CB MET A 45 61.971 -1.440 5.148 1.00 0.96 C ATOM 685 CG MET A 45 63.160 -0.579 4.715 1.00 1.12 C ATOM 686 SD MET A 45 64.222 -0.256 6.144 1.00 1.48 S ATOM 687 CE MET A 45 65.730 -1.007 5.481 1.00 0.73 C ATOM 0 H MET A 45 60.605 -1.180 3.168 1.00 0.74 H new ATOM 0 HA MET A 45 62.776 -3.058 3.921 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.060 -0.842 5.158 1.00 0.96 H new ATOM 0 HB3 MET A 45 62.124 -1.805 6.164 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.726 -1.088 3.935 1.00 1.12 H new ATOM 0 HG3 MET A 45 62.807 0.361 4.291 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.583 -0.708 6.089 1.00 0.73 H new ATOM 0 HE2 MET A 45 65.634 -2.093 5.500 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.881 -0.674 4.454 1.00 0.73 H new ATOM 697 N ARG A 46 59.690 -3.537 4.915 1.00 0.94 N ATOM 698 CA ARG A 46 58.822 -4.584 5.528 1.00 1.04 C ATOM 699 C ARG A 46 58.714 -5.792 4.594 1.00 1.00 C ATOM 700 O ARG A 46 58.485 -6.904 5.027 1.00 1.04 O ATOM 701 CB ARG A 46 57.458 -3.916 5.701 1.00 1.21 C ATOM 702 CG ARG A 46 56.831 -3.668 4.328 1.00 1.04 C ATOM 703 CD ARG A 46 55.477 -2.976 4.501 1.00 1.77 C ATOM 704 NE ARG A 46 54.642 -3.950 5.257 1.00 2.29 N ATOM 705 CZ ARG A 46 53.489 -4.331 4.778 1.00 2.76 C ATOM 706 NH1 ARG A 46 52.792 -3.518 4.032 1.00 3.45 N ATOM 707 NH2 ARG A 46 53.033 -5.524 5.045 1.00 3.10 N ATOM 0 H ARG A 46 59.201 -2.702 4.593 1.00 0.94 H new ATOM 0 HA ARG A 46 59.219 -4.949 6.475 1.00 1.04 H new ATOM 0 HB2 ARG A 46 56.805 -4.549 6.301 1.00 1.21 H new ATOM 0 HB3 ARG A 46 57.569 -2.973 6.237 1.00 1.21 H new ATOM 0 HG2 ARG A 46 57.492 -3.049 3.721 1.00 1.04 H new ATOM 0 HG3 ARG A 46 56.703 -4.612 3.799 1.00 1.04 H new ATOM 0 HD2 ARG A 46 55.580 -2.038 5.046 1.00 1.77 H new ATOM 0 HD3 ARG A 46 55.029 -2.737 3.536 1.00 1.77 H new ATOM 0 HE ARG A 46 54.971 -4.319 6.149 1.00 2.29 H new ATOM 0 HH11 ARG A 46 53.148 -2.585 3.823 1.00 3.45 H new ATOM 0 HH12 ARG A 46 51.891 -3.815 3.658 1.00 3.45 H new ATOM 0 HH21 ARG A 46 53.578 -6.159 5.628 1.00 3.10 H new ATOM 0 HH22 ARG A 46 52.132 -5.821 4.670 1.00 3.10 H new ATOM 721 N MET A 47 58.875 -5.582 3.317 1.00 0.98 N ATOM 722 CA MET A 47 58.780 -6.719 2.357 1.00 1.04 C ATOM 723 C MET A 47 59.927 -7.708 2.587 1.00 0.99 C ATOM 724 O MET A 47 59.873 -8.844 2.161 1.00 1.07 O ATOM 725 CB MET A 47 58.893 -6.078 0.973 1.00 1.19 C ATOM 726 CG MET A 47 57.511 -6.027 0.320 1.00 1.37 C ATOM 727 SD MET A 47 57.481 -4.719 -0.931 1.00 1.89 S ATOM 728 CE MET A 47 58.097 -5.711 -2.313 1.00 1.30 C ATOM 0 H MET A 47 59.068 -4.673 2.896 1.00 0.98 H new ATOM 0 HA MET A 47 57.853 -7.280 2.473 1.00 1.04 H new ATOM 0 HB2 MET A 47 59.304 -5.072 1.059 1.00 1.19 H new ATOM 0 HB3 MET A 47 59.580 -6.651 0.350 1.00 1.19 H new ATOM 0 HG2 MET A 47 57.278 -6.988 -0.138 1.00 1.37 H new ATOM 0 HG3 MET A 47 56.747 -5.840 1.075 1.00 1.37 H new ATOM 0 HE1 MET A 47 58.394 -5.053 -3.129 1.00 1.30 H new ATOM 0 HE2 MET A 47 58.957 -6.296 -1.986 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.311 -6.383 -2.657 1.00 1.30 H new ATOM 738 N LEU A 48 60.965 -7.285 3.257 1.00 0.93 N ATOM 739 CA LEU A 48 62.112 -8.204 3.510 1.00 0.98 C ATOM 740 C LEU A 48 62.143 -8.622 4.982 1.00 1.32 C ATOM 741 O LEU A 48 62.693 -9.646 5.335 1.00 1.80 O ATOM 742 CB LEU A 48 63.357 -7.391 3.156 1.00 1.21 C ATOM 743 CG LEU A 48 63.488 -7.290 1.635 1.00 1.28 C ATOM 744 CD1 LEU A 48 63.961 -5.886 1.254 1.00 2.11 C ATOM 745 CD2 LEU A 48 64.507 -8.321 1.142 1.00 1.86 C ATOM 0 H LEU A 48 61.068 -6.345 3.639 1.00 0.93 H new ATOM 0 HA LEU A 48 62.043 -9.120 2.923 1.00 0.98 H new ATOM 0 HB2 LEU A 48 63.289 -6.394 3.592 1.00 1.21 H new ATOM 0 HB3 LEU A 48 64.244 -7.864 3.577 1.00 1.21 H new ATOM 0 HG LEU A 48 62.520 -7.484 1.174 1.00 1.28 H new ATOM 0 HD11 LEU A 48 64.054 -5.815 0.170 1.00 2.11 H new ATOM 0 HD12 LEU A 48 63.237 -5.150 1.605 1.00 2.11 H new ATOM 0 HD13 LEU A 48 64.929 -5.691 1.715 1.00 2.11 H new ATOM 0 HD21 LEU A 48 64.601 -8.250 0.058 1.00 1.86 H new ATOM 0 HD22 LEU A 48 65.475 -8.126 1.604 1.00 1.86 H new ATOM 0 HD23 LEU A 48 64.171 -9.322 1.412 1.00 1.86 H new ATOM 757 N GLY A 49 61.559 -7.837 5.846 1.00 1.36 N ATOM 758 CA GLY A 49 61.558 -8.191 7.294 1.00 1.95 C ATOM 759 C GLY A 49 62.039 -6.995 8.115 1.00 1.43 C ATOM 760 O GLY A 49 62.960 -7.098 8.899 1.00 1.92 O ATOM 0 H GLY A 49 61.083 -6.966 5.612 1.00 1.36 H new ATOM 0 HA2 GLY A 49 60.555 -8.480 7.607 1.00 1.95 H new ATOM 0 HA3 GLY A 49 62.206 -9.049 7.469 1.00 1.95 H new ATOM 764 N GLN A 50 61.423 -5.857 7.941 1.00 1.21 N ATOM 765 CA GLN A 50 61.845 -4.653 8.714 1.00 1.01 C ATOM 766 C GLN A 50 60.724 -3.609 8.719 1.00 1.02 C ATOM 767 O GLN A 50 60.044 -3.411 7.732 1.00 1.23 O ATOM 768 CB GLN A 50 63.074 -4.119 7.976 1.00 1.43 C ATOM 769 CG GLN A 50 64.292 -4.184 8.900 1.00 1.58 C ATOM 770 CD GLN A 50 64.476 -2.835 9.598 1.00 2.45 C ATOM 771 OE1 GLN A 50 63.698 -2.470 10.458 1.00 3.08 O ATOM 772 NE2 GLN A 50 65.482 -2.073 9.264 1.00 3.14 N ATOM 0 H GLN A 50 60.646 -5.709 7.297 1.00 1.21 H new ATOM 0 HA GLN A 50 62.066 -4.886 9.756 1.00 1.01 H new ATOM 0 HB2 GLN A 50 63.255 -4.707 7.076 1.00 1.43 H new ATOM 0 HB3 GLN A 50 62.901 -3.091 7.656 1.00 1.43 H new ATOM 0 HG2 GLN A 50 64.159 -4.973 9.640 1.00 1.58 H new ATOM 0 HG3 GLN A 50 65.184 -4.433 8.326 1.00 1.58 H new ATOM 0 HE21 GLN A 50 66.135 -2.378 8.543 1.00 3.14 H new ATOM 0 HE22 GLN A 50 65.615 -1.173 9.724 1.00 3.14 H new ATOM 781 N ASN A 51 60.525 -2.944 9.823 1.00 0.98 N ATOM 782 CA ASN A 51 59.445 -1.917 9.888 1.00 1.08 C ATOM 783 C ASN A 51 59.899 -0.719 10.727 1.00 0.93 C ATOM 784 O ASN A 51 59.384 -0.484 11.802 1.00 1.15 O ATOM 785 CB ASN A 51 58.267 -2.627 10.557 1.00 1.52 C ATOM 786 CG ASN A 51 58.739 -3.291 11.851 1.00 1.82 C ATOM 787 OD1 ASN A 51 58.738 -2.677 12.900 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.145 -4.531 11.822 1.00 2.47 N ATOM 0 H ASN A 51 61.062 -3.066 10.682 1.00 0.98 H new ATOM 0 HA ASN A 51 59.183 -1.530 8.903 1.00 1.08 H new ATOM 0 HB2 ASN A 51 57.472 -1.912 10.771 1.00 1.52 H new ATOM 0 HB3 ASN A 51 57.850 -3.375 9.883 1.00 1.52 H new ATOM 0 HD21 ASN A 51 59.461 -4.984 12.679 1.00 2.47 H new ATOM 0 HD22 ASN A 51 59.146 -5.047 10.942 1.00 2.47 H new ATOM 795 N PRO A 52 60.853 0.000 10.202 1.00 0.72 N ATOM 796 CA PRO A 52 61.385 1.191 10.907 1.00 0.80 C ATOM 797 C PRO A 52 60.376 2.342 10.849 1.00 0.80 C ATOM 798 O PRO A 52 59.199 2.136 10.630 1.00 0.80 O ATOM 799 CB PRO A 52 62.649 1.535 10.123 1.00 0.85 C ATOM 800 CG PRO A 52 62.424 0.968 8.757 1.00 0.79 C ATOM 801 CD PRO A 52 61.517 -0.225 8.914 1.00 0.71 C ATOM 0 HA PRO A 52 61.580 1.012 11.964 1.00 0.80 H new ATOM 0 HB2 PRO A 52 62.807 2.613 10.082 1.00 0.85 H new ATOM 0 HB3 PRO A 52 63.533 1.101 10.590 1.00 0.85 H new ATOM 0 HG2 PRO A 52 61.971 1.712 8.101 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.370 0.675 8.301 1.00 0.79 H new ATOM 0 HD2 PRO A 52 60.796 -0.288 8.099 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.081 -1.158 8.913 1.00 0.71 H new ATOM 809 N THR A 53 60.828 3.550 11.045 1.00 0.87 N ATOM 810 CA THR A 53 59.892 4.711 11.000 1.00 0.92 C ATOM 811 C THR A 53 60.383 5.748 9.986 1.00 0.82 C ATOM 812 O THR A 53 61.564 5.844 9.720 1.00 0.76 O ATOM 813 CB THR A 53 59.915 5.292 12.415 1.00 1.08 C ATOM 814 OG1 THR A 53 59.088 6.445 12.467 1.00 1.26 O ATOM 815 CG2 THR A 53 61.348 5.673 12.789 1.00 1.54 C ATOM 0 H THR A 53 61.803 3.784 11.234 1.00 0.87 H new ATOM 0 HA THR A 53 58.887 4.420 10.694 1.00 0.92 H new ATOM 0 HB THR A 53 59.544 4.547 13.119 1.00 1.08 H new ATOM 0 HG1 THR A 53 59.101 6.816 13.374 1.00 1.26 H new ATOM 0 HG21 THR A 53 61.363 6.087 13.797 1.00 1.54 H new ATOM 0 HG22 THR A 53 61.982 4.787 12.751 1.00 1.54 H new ATOM 0 HG23 THR A 53 61.722 6.417 12.086 1.00 1.54 H new ATOM 823 N PRO A 54 59.452 6.494 9.457 1.00 0.82 N ATOM 824 CA PRO A 54 59.790 7.540 8.459 1.00 0.75 C ATOM 825 C PRO A 54 60.488 8.719 9.143 1.00 0.73 C ATOM 826 O PRO A 54 60.985 9.619 8.495 1.00 0.69 O ATOM 827 CB PRO A 54 58.431 7.958 7.905 1.00 0.83 C ATOM 828 CG PRO A 54 57.452 7.618 8.984 1.00 0.94 C ATOM 829 CD PRO A 54 58.013 6.434 9.730 1.00 0.93 C ATOM 0 HA PRO A 54 60.471 7.191 7.682 1.00 0.75 H new ATOM 0 HB2 PRO A 54 58.410 9.023 7.674 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.201 7.427 6.981 1.00 0.83 H new ATOM 0 HG2 PRO A 54 57.309 8.464 9.656 1.00 0.94 H new ATOM 0 HG3 PRO A 54 56.477 7.380 8.559 1.00 0.94 H new ATOM 0 HD2 PRO A 54 57.806 6.500 10.798 1.00 0.93 H new ATOM 0 HD3 PRO A 54 57.578 5.498 9.379 1.00 0.93 H new ATOM 837 N GLU A 55 60.534 8.717 10.448 1.00 0.85 N ATOM 838 CA GLU A 55 61.202 9.835 11.173 1.00 0.87 C ATOM 839 C GLU A 55 62.721 9.646 11.142 1.00 0.84 C ATOM 840 O GLU A 55 63.475 10.598 11.164 1.00 0.82 O ATOM 841 CB GLU A 55 60.680 9.746 12.607 1.00 1.02 C ATOM 842 CG GLU A 55 59.150 9.735 12.595 1.00 1.48 C ATOM 843 CD GLU A 55 58.628 11.164 12.760 1.00 2.02 C ATOM 844 OE1 GLU A 55 59.319 11.958 13.376 1.00 2.57 O ATOM 845 OE2 GLU A 55 57.546 11.438 12.267 1.00 2.53 O ATOM 0 H GLU A 55 60.138 7.989 11.043 1.00 0.85 H new ATOM 0 HA GLU A 55 60.991 10.805 10.724 1.00 0.87 H new ATOM 0 HB2 GLU A 55 61.057 8.843 13.087 1.00 1.02 H new ATOM 0 HB3 GLU A 55 61.043 10.592 13.190 1.00 1.02 H new ATOM 0 HG2 GLU A 55 58.786 9.309 11.660 1.00 1.48 H new ATOM 0 HG3 GLU A 55 58.774 9.104 13.400 1.00 1.48 H new ATOM 852 N GLU A 56 63.174 8.424 11.088 1.00 0.88 N ATOM 853 CA GLU A 56 64.642 8.171 11.053 1.00 0.91 C ATOM 854 C GLU A 56 65.135 8.137 9.604 1.00 0.80 C ATOM 855 O GLU A 56 66.283 8.416 9.322 1.00 0.81 O ATOM 856 CB GLU A 56 64.825 6.806 11.717 1.00 1.00 C ATOM 857 CG GLU A 56 65.248 6.999 13.174 1.00 1.44 C ATOM 858 CD GLU A 56 64.190 6.393 14.098 1.00 1.39 C ATOM 859 OE1 GLU A 56 63.167 7.029 14.293 1.00 2.00 O ATOM 860 OE2 GLU A 56 64.420 5.303 14.594 1.00 1.79 O ATOM 0 H GLU A 56 62.590 7.588 11.067 1.00 0.88 H new ATOM 0 HA GLU A 56 65.210 8.949 11.563 1.00 0.91 H new ATOM 0 HB2 GLU A 56 63.895 6.239 11.669 1.00 1.00 H new ATOM 0 HB3 GLU A 56 65.579 6.228 11.182 1.00 1.00 H new ATOM 0 HG2 GLU A 56 66.214 6.525 13.349 1.00 1.44 H new ATOM 0 HG3 GLU A 56 65.370 8.060 13.391 1.00 1.44 H new ATOM 867 N LEU A 57 64.276 7.795 8.684 1.00 0.75 N ATOM 868 CA LEU A 57 64.696 7.743 7.254 1.00 0.70 C ATOM 869 C LEU A 57 64.908 9.160 6.713 1.00 0.67 C ATOM 870 O LEU A 57 66.000 9.531 6.331 1.00 0.71 O ATOM 871 CB LEU A 57 63.538 7.061 6.526 1.00 0.69 C ATOM 872 CG LEU A 57 63.941 5.635 6.148 1.00 1.00 C ATOM 873 CD1 LEU A 57 64.460 4.907 7.388 1.00 1.51 C ATOM 874 CD2 LEU A 57 62.723 4.892 5.594 1.00 1.41 C ATOM 0 H LEU A 57 63.302 7.549 8.860 1.00 0.75 H new ATOM 0 HA LEU A 57 65.636 7.207 7.119 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.654 7.043 7.163 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.275 7.625 5.631 1.00 0.69 H new ATOM 0 HG LEU A 57 64.724 5.667 5.390 1.00 1.00 H new ATOM 0 HD11 LEU A 57 64.747 3.890 7.119 1.00 1.51 H new ATOM 0 HD12 LEU A 57 65.326 5.436 7.785 1.00 1.51 H new ATOM 0 HD13 LEU A 57 63.677 4.874 8.145 1.00 1.51 H new ATOM 0 HD21 LEU A 57 63.009 3.875 5.324 1.00 1.41 H new ATOM 0 HD22 LEU A 57 61.941 4.860 6.352 1.00 1.41 H new ATOM 0 HD23 LEU A 57 62.351 5.411 4.711 1.00 1.41 H new ATOM 886 N GLN A 58 63.873 9.953 6.678 1.00 0.68 N ATOM 887 CA GLN A 58 64.017 11.345 6.162 1.00 0.72 C ATOM 888 C GLN A 58 65.300 11.979 6.706 1.00 0.71 C ATOM 889 O GLN A 58 65.979 12.715 6.019 1.00 0.79 O ATOM 890 CB GLN A 58 62.787 12.090 6.681 1.00 0.79 C ATOM 891 CG GLN A 58 61.966 12.606 5.499 1.00 1.09 C ATOM 892 CD GLN A 58 62.710 13.761 4.824 1.00 1.67 C ATOM 893 OE1 GLN A 58 63.026 14.748 5.458 1.00 2.37 O ATOM 894 NE2 GLN A 58 63.005 13.679 3.555 1.00 2.20 N ATOM 0 H GLN A 58 62.934 9.698 6.984 1.00 0.68 H new ATOM 0 HA GLN A 58 64.083 11.378 5.075 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.180 11.426 7.297 1.00 0.79 H new ATOM 0 HB3 GLN A 58 63.093 12.922 7.315 1.00 0.79 H new ATOM 0 HG2 GLN A 58 61.795 11.802 4.783 1.00 1.09 H new ATOM 0 HG3 GLN A 58 60.987 12.941 5.842 1.00 1.09 H new ATOM 0 HE21 GLN A 58 62.740 12.851 3.022 1.00 2.20 H new ATOM 0 HE22 GLN A 58 63.501 14.443 3.096 1.00 2.20 H new ATOM 903 N GLU A 59 65.638 11.698 7.934 1.00 0.70 N ATOM 904 CA GLU A 59 66.879 12.284 8.519 1.00 0.72 C ATOM 905 C GLU A 59 68.105 11.513 8.025 1.00 0.73 C ATOM 906 O GLU A 59 69.184 12.055 7.900 1.00 0.75 O ATOM 907 CB GLU A 59 66.718 12.128 10.031 1.00 0.75 C ATOM 908 CG GLU A 59 67.509 13.226 10.744 1.00 1.37 C ATOM 909 CD GLU A 59 67.006 14.597 10.288 1.00 1.66 C ATOM 910 OE1 GLU A 59 66.076 15.098 10.897 1.00 2.42 O ATOM 911 OE2 GLU A 59 67.559 15.122 9.336 1.00 2.02 O ATOM 0 H GLU A 59 65.110 11.088 8.558 1.00 0.70 H new ATOM 0 HA GLU A 59 67.021 13.326 8.233 1.00 0.72 H new ATOM 0 HB2 GLU A 59 65.664 12.189 10.303 1.00 0.75 H new ATOM 0 HB3 GLU A 59 67.073 11.147 10.346 1.00 0.75 H new ATOM 0 HG2 GLU A 59 67.397 13.127 11.824 1.00 1.37 H new ATOM 0 HG3 GLU A 59 68.572 13.125 10.523 1.00 1.37 H new ATOM 918 N MET A 60 67.944 10.248 7.743 1.00 0.79 N ATOM 919 CA MET A 60 69.099 9.440 7.256 1.00 0.84 C ATOM 920 C MET A 60 69.234 9.574 5.738 1.00 0.82 C ATOM 921 O MET A 60 70.321 9.530 5.195 1.00 0.96 O ATOM 922 CB MET A 60 68.762 7.999 7.639 1.00 0.93 C ATOM 923 CG MET A 60 69.767 7.049 6.985 1.00 1.27 C ATOM 924 SD MET A 60 69.167 5.347 7.128 1.00 1.65 S ATOM 925 CE MET A 60 69.671 5.071 8.844 1.00 0.97 C ATOM 0 H MET A 60 67.064 9.740 7.829 1.00 0.79 H new ATOM 0 HA MET A 60 70.044 9.767 7.689 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.789 7.884 8.723 1.00 0.93 H new ATOM 0 HB3 MET A 60 67.750 7.753 7.317 1.00 0.93 H new ATOM 0 HG2 MET A 60 69.903 7.311 5.936 1.00 1.27 H new ATOM 0 HG3 MET A 60 70.741 7.145 7.466 1.00 1.27 H new ATOM 0 HE1 MET A 60 70.487 4.349 8.872 1.00 0.97 H new ATOM 0 HE2 MET A 60 70.005 6.012 9.281 1.00 0.97 H new ATOM 0 HE3 MET A 60 68.826 4.686 9.414 1.00 0.97 H new ATOM 935 N ILE A 61 68.138 9.737 5.047 1.00 0.76 N ATOM 936 CA ILE A 61 68.204 9.873 3.564 1.00 0.78 C ATOM 937 C ILE A 61 68.969 11.144 3.185 1.00 0.77 C ATOM 938 O ILE A 61 69.572 11.228 2.133 1.00 0.82 O ATOM 939 CB ILE A 61 66.749 9.967 3.109 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.049 8.630 3.362 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.700 10.291 1.614 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.540 8.800 3.174 1.00 0.98 C ATOM 0 H ILE A 61 67.200 9.782 5.446 1.00 0.76 H new ATOM 0 HA ILE A 61 68.723 9.037 3.095 1.00 0.78 H new ATOM 0 HB ILE A 61 66.245 10.755 3.668 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.429 7.873 2.676 1.00 0.90 H new ATOM 0 HG13 ILE A 61 66.263 8.281 4.372 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.661 10.358 1.290 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.199 11.243 1.431 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.205 9.503 1.054 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.041 7.848 3.354 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.167 9.544 3.878 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.335 9.130 2.156 1.00 0.98 H new ATOM 954 N ASP A 62 68.951 12.135 4.035 1.00 0.82 N ATOM 955 CA ASP A 62 69.677 13.400 3.723 1.00 0.90 C ATOM 956 C ASP A 62 71.156 13.108 3.460 1.00 0.85 C ATOM 957 O ASP A 62 71.702 13.485 2.441 1.00 0.91 O ATOM 958 CB ASP A 62 69.515 14.267 4.973 1.00 1.03 C ATOM 959 CG ASP A 62 69.631 15.744 4.589 1.00 1.58 C ATOM 960 OD1 ASP A 62 69.469 16.045 3.418 1.00 2.24 O ATOM 961 OD2 ASP A 62 69.879 16.547 5.473 1.00 2.06 O ATOM 0 H ASP A 62 68.465 12.123 4.932 1.00 0.82 H new ATOM 0 HA ASP A 62 69.287 13.892 2.832 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.548 14.076 5.438 1.00 1.03 H new ATOM 0 HB3 ASP A 62 70.278 14.010 5.708 1.00 1.03 H new ATOM 966 N GLU A 63 71.811 12.441 4.371 1.00 0.84 N ATOM 967 CA GLU A 63 73.254 12.127 4.173 1.00 0.91 C ATOM 968 C GLU A 63 73.411 10.940 3.218 1.00 1.01 C ATOM 969 O GLU A 63 74.463 10.723 2.649 1.00 1.32 O ATOM 970 CB GLU A 63 73.776 11.770 5.564 1.00 0.99 C ATOM 971 CG GLU A 63 72.964 10.604 6.130 1.00 1.35 C ATOM 972 CD GLU A 63 73.780 9.887 7.207 1.00 1.55 C ATOM 973 OE1 GLU A 63 74.433 10.570 7.979 1.00 2.00 O ATOM 974 OE2 GLU A 63 73.737 8.669 7.243 1.00 2.14 O ATOM 0 H GLU A 63 71.409 12.100 5.244 1.00 0.84 H new ATOM 0 HA GLU A 63 73.802 12.961 3.734 1.00 0.91 H new ATOM 0 HB2 GLU A 63 74.831 11.500 5.510 1.00 0.99 H new ATOM 0 HB3 GLU A 63 73.701 12.634 6.225 1.00 0.99 H new ATOM 0 HG2 GLU A 63 72.028 10.970 6.552 1.00 1.35 H new ATOM 0 HG3 GLU A 63 72.704 9.908 5.333 1.00 1.35 H new ATOM 981 N VAL A 64 72.372 10.170 3.039 1.00 0.92 N ATOM 982 CA VAL A 64 72.463 8.997 2.122 1.00 1.07 C ATOM 983 C VAL A 64 72.194 9.433 0.678 1.00 1.13 C ATOM 984 O VAL A 64 72.938 9.111 -0.226 1.00 1.54 O ATOM 985 CB VAL A 64 71.375 8.037 2.601 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.239 6.881 1.607 1.00 2.24 C ATOM 987 CG2 VAL A 64 71.755 7.481 3.975 1.00 1.42 C ATOM 0 H VAL A 64 71.465 10.302 3.487 1.00 0.92 H new ATOM 0 HA VAL A 64 73.451 8.536 2.137 1.00 1.07 H new ATOM 0 HB VAL A 64 70.427 8.570 2.672 1.00 1.23 H new ATOM 0 HG11 VAL A 64 70.463 6.196 1.949 1.00 2.24 H new ATOM 0 HG12 VAL A 64 70.970 7.274 0.627 1.00 2.24 H new ATOM 0 HG13 VAL A 64 72.187 6.348 1.537 1.00 2.24 H new ATOM 0 HG21 VAL A 64 70.979 6.796 4.318 1.00 1.42 H new ATOM 0 HG22 VAL A 64 72.703 6.948 3.902 1.00 1.42 H new ATOM 0 HG23 VAL A 64 71.853 8.302 4.685 1.00 1.42 H new ATOM 997 N ASP A 65 71.135 10.163 0.457 1.00 1.00 N ATOM 998 CA ASP A 65 70.818 10.619 -0.927 1.00 1.14 C ATOM 999 C ASP A 65 71.693 11.816 -1.304 1.00 1.45 C ATOM 1000 O ASP A 65 71.209 12.915 -1.497 1.00 1.74 O ATOM 1001 CB ASP A 65 69.344 11.024 -0.881 1.00 1.21 C ATOM 1002 CG ASP A 65 68.469 9.770 -0.880 1.00 2.09 C ATOM 1003 OD1 ASP A 65 68.848 8.807 -0.233 1.00 2.63 O ATOM 1004 OD2 ASP A 65 67.434 9.793 -1.527 1.00 2.83 O ATOM 0 H ASP A 65 70.475 10.464 1.175 1.00 1.00 H new ATOM 0 HA ASP A 65 71.005 9.844 -1.671 1.00 1.14 H new ATOM 0 HB2 ASP A 65 69.147 11.618 0.011 1.00 1.21 H new ATOM 0 HB3 ASP A 65 69.101 11.649 -1.740 1.00 1.21 H new ATOM 1043 N SER A 69 68.284 13.251 -4.274 1.00 1.42 N ATOM 1044 CA SER A 69 67.256 14.313 -4.070 1.00 1.79 C ATOM 1045 C SER A 69 65.977 13.702 -3.491 1.00 1.42 C ATOM 1046 O SER A 69 64.883 14.151 -3.767 1.00 1.97 O ATOM 1047 CB SER A 69 66.996 14.884 -5.464 1.00 2.79 C ATOM 1048 OG SER A 69 65.768 14.370 -5.962 1.00 3.72 O ATOM 0 HA SER A 69 67.586 15.082 -3.371 1.00 1.79 H new ATOM 0 HB2 SER A 69 66.957 15.972 -5.422 1.00 2.79 H new ATOM 0 HB3 SER A 69 67.813 14.620 -6.136 1.00 2.79 H new ATOM 0 HG SER A 69 65.027 14.707 -5.417 1.00 3.72 H new ATOM 1054 N GLY A 70 66.107 12.681 -2.687 1.00 1.01 N ATOM 1055 CA GLY A 70 64.899 12.045 -2.092 1.00 1.07 C ATOM 1056 C GLY A 70 64.628 10.710 -2.788 1.00 0.84 C ATOM 1057 O GLY A 70 63.533 10.184 -2.739 1.00 0.87 O ATOM 0 H GLY A 70 66.997 12.261 -2.418 1.00 1.01 H new ATOM 0 HA2 GLY A 70 65.048 11.886 -1.024 1.00 1.07 H new ATOM 0 HA3 GLY A 70 64.038 12.704 -2.200 1.00 1.07 H new ATOM 1061 N THR A 71 65.615 10.157 -3.440 1.00 0.70 N ATOM 1062 CA THR A 71 65.411 8.856 -4.140 1.00 0.55 C ATOM 1063 C THR A 71 66.659 7.980 -4.006 1.00 0.54 C ATOM 1064 O THR A 71 67.774 8.442 -4.151 1.00 0.72 O ATOM 1065 CB THR A 71 65.170 9.228 -5.605 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.330 9.862 -6.125 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.978 10.181 -5.703 1.00 0.81 C ATOM 0 H THR A 71 66.553 10.550 -3.518 1.00 0.70 H new ATOM 0 HA THR A 71 64.580 8.288 -3.721 1.00 0.55 H new ATOM 0 HB THR A 71 64.958 8.327 -6.180 1.00 0.60 H new ATOM 0 HG1 THR A 71 67.112 9.595 -5.599 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.808 10.445 -6.747 1.00 0.81 H new ATOM 0 HG22 THR A 71 63.089 9.694 -5.302 1.00 0.81 H new ATOM 0 HG23 THR A 71 64.186 11.084 -5.130 1.00 0.81 H new ATOM 1075 N VAL A 72 66.482 6.716 -3.729 1.00 0.52 N ATOM 1076 CA VAL A 72 67.662 5.811 -3.583 1.00 0.65 C ATOM 1077 C VAL A 72 67.772 4.859 -4.773 1.00 0.56 C ATOM 1078 O VAL A 72 66.798 4.545 -5.429 1.00 0.57 O ATOM 1079 CB VAL A 72 67.429 5.003 -2.301 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.906 5.811 -1.099 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.942 4.674 -2.136 1.00 1.23 C ATOM 0 H VAL A 72 65.574 6.270 -3.597 1.00 0.52 H new ATOM 0 HA VAL A 72 68.585 6.389 -3.540 1.00 0.65 H new ATOM 0 HB VAL A 72 67.989 4.070 -2.367 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.741 5.238 -0.187 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.969 6.027 -1.205 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.349 6.747 -1.045 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.796 4.100 -1.221 1.00 1.23 H new ATOM 0 HG22 VAL A 72 65.369 5.599 -2.080 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.602 4.088 -2.990 1.00 1.23 H new ATOM 1091 N ASP A 73 68.955 4.383 -5.036 1.00 0.64 N ATOM 1092 CA ASP A 73 69.152 3.429 -6.161 1.00 0.70 C ATOM 1093 C ASP A 73 69.587 2.075 -5.600 1.00 0.70 C ATOM 1094 O ASP A 73 69.450 1.812 -4.421 1.00 0.71 O ATOM 1095 CB ASP A 73 70.262 4.041 -7.016 1.00 0.85 C ATOM 1096 CG ASP A 73 70.137 3.534 -8.453 1.00 1.25 C ATOM 1097 OD1 ASP A 73 69.482 2.524 -8.650 1.00 1.91 O ATOM 1098 OD2 ASP A 73 70.700 4.164 -9.334 1.00 1.72 O ATOM 0 H ASP A 73 69.801 4.616 -4.516 1.00 0.64 H new ATOM 0 HA ASP A 73 68.245 3.268 -6.743 1.00 0.70 H new ATOM 0 HB2 ASP A 73 70.194 5.129 -6.996 1.00 0.85 H new ATOM 0 HB3 ASP A 73 71.238 3.775 -6.609 1.00 0.85 H new ATOM 1103 N PHE A 74 70.114 1.215 -6.421 1.00 0.81 N ATOM 1104 CA PHE A 74 70.556 -0.113 -5.912 1.00 0.87 C ATOM 1105 C PHE A 74 71.767 0.054 -4.990 1.00 0.76 C ATOM 1106 O PHE A 74 71.989 -0.732 -4.091 1.00 0.74 O ATOM 1107 CB PHE A 74 70.936 -0.910 -7.158 1.00 1.04 C ATOM 1108 CG PHE A 74 70.525 -2.349 -6.976 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.251 -2.654 -6.485 1.00 2.11 C ATOM 1110 CD2 PHE A 74 71.417 -3.377 -7.299 1.00 2.16 C ATOM 1111 CE1 PHE A 74 68.869 -3.991 -6.316 1.00 3.02 C ATOM 1112 CE2 PHE A 74 71.036 -4.714 -7.130 1.00 3.14 C ATOM 1113 CZ PHE A 74 69.761 -5.021 -6.638 1.00 3.42 C ATOM 0 H PHE A 74 70.258 1.371 -7.419 1.00 0.81 H new ATOM 0 HA PHE A 74 69.780 -0.613 -5.332 1.00 0.87 H new ATOM 0 HB2 PHE A 74 70.447 -0.489 -8.036 1.00 1.04 H new ATOM 0 HB3 PHE A 74 72.010 -0.846 -7.331 1.00 1.04 H new ATOM 0 HD1 PHE A 74 68.563 -1.860 -6.237 1.00 2.11 H new ATOM 0 HD2 PHE A 74 72.400 -3.140 -7.679 1.00 2.16 H new ATOM 0 HE1 PHE A 74 67.886 -4.228 -5.937 1.00 3.02 H new ATOM 0 HE2 PHE A 74 71.725 -5.508 -7.379 1.00 3.14 H new ATOM 0 HZ PHE A 74 69.466 -6.052 -6.507 1.00 3.42 H new ATOM 1123 N ASP A 75 72.552 1.072 -5.210 1.00 0.79 N ATOM 1124 CA ASP A 75 73.752 1.291 -4.351 1.00 0.78 C ATOM 1125 C ASP A 75 73.353 1.947 -3.024 1.00 0.71 C ATOM 1126 O ASP A 75 73.884 1.624 -1.980 1.00 0.67 O ATOM 1127 CB ASP A 75 74.653 2.226 -5.159 1.00 0.96 C ATOM 1128 CG ASP A 75 75.451 1.412 -6.179 1.00 1.50 C ATOM 1129 OD1 ASP A 75 74.851 0.590 -6.852 1.00 2.18 O ATOM 1130 OD2 ASP A 75 76.650 1.623 -6.269 1.00 1.99 O ATOM 0 H ASP A 75 72.415 1.763 -5.948 1.00 0.79 H new ATOM 0 HA ASP A 75 74.251 0.355 -4.101 1.00 0.78 H new ATOM 0 HB2 ASP A 75 74.050 2.977 -5.669 1.00 0.96 H new ATOM 0 HB3 ASP A 75 75.331 2.760 -4.493 1.00 0.96 H new ATOM 1135 N GLU A 76 72.429 2.869 -3.054 1.00 0.74 N ATOM 1136 CA GLU A 76 72.008 3.541 -1.790 1.00 0.72 C ATOM 1137 C GLU A 76 71.047 2.643 -1.008 1.00 0.61 C ATOM 1138 O GLU A 76 71.225 2.404 0.170 1.00 0.60 O ATOM 1139 CB GLU A 76 71.303 4.822 -2.236 1.00 0.82 C ATOM 1140 CG GLU A 76 72.216 5.607 -3.180 1.00 0.96 C ATOM 1141 CD GLU A 76 71.669 7.025 -3.358 1.00 1.36 C ATOM 1142 OE1 GLU A 76 71.135 7.557 -2.398 1.00 2.14 O ATOM 1143 OE2 GLU A 76 71.794 7.553 -4.449 1.00 2.01 O ATOM 0 H GLU A 76 71.948 3.186 -3.896 1.00 0.74 H new ATOM 0 HA GLU A 76 72.852 3.749 -1.133 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.367 4.578 -2.738 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.050 5.431 -1.368 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.228 5.644 -2.777 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.276 5.105 -4.146 1.00 0.96 H new ATOM 1150 N PHE A 77 70.027 2.148 -1.653 1.00 0.60 N ATOM 1151 CA PHE A 77 69.054 1.268 -0.945 1.00 0.54 C ATOM 1152 C PHE A 77 69.779 0.096 -0.277 1.00 0.48 C ATOM 1153 O PHE A 77 69.449 -0.305 0.822 1.00 0.55 O ATOM 1154 CB PHE A 77 68.114 0.765 -2.040 1.00 0.61 C ATOM 1155 CG PHE A 77 67.293 -0.384 -1.510 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.693 -0.292 -0.248 1.00 1.30 C ATOM 1157 CD2 PHE A 77 67.133 -1.542 -2.279 1.00 1.52 C ATOM 1158 CE1 PHE A 77 65.931 -1.358 0.243 1.00 1.38 C ATOM 1159 CE2 PHE A 77 66.372 -2.609 -1.787 1.00 1.78 C ATOM 1160 CZ PHE A 77 65.771 -2.517 -0.527 1.00 1.25 C ATOM 0 H PHE A 77 69.825 2.314 -2.639 1.00 0.60 H new ATOM 0 HA PHE A 77 68.519 1.795 -0.155 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.459 1.571 -2.371 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.689 0.445 -2.909 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.818 0.601 0.346 1.00 1.30 H new ATOM 0 HD2 PHE A 77 67.597 -1.613 -3.252 1.00 1.52 H new ATOM 0 HE1 PHE A 77 65.466 -1.287 1.215 1.00 1.38 H new ATOM 0 HE2 PHE A 77 66.249 -3.503 -2.380 1.00 1.78 H new ATOM 0 HZ PHE A 77 65.183 -3.340 -0.148 1.00 1.25 H new ATOM 1170 N LEU A 78 70.764 -0.458 -0.930 1.00 0.46 N ATOM 1171 CA LEU A 78 71.505 -1.604 -0.330 1.00 0.49 C ATOM 1172 C LEU A 78 72.215 -1.166 0.955 1.00 0.48 C ATOM 1173 O LEU A 78 72.146 -1.828 1.971 1.00 0.54 O ATOM 1174 CB LEU A 78 72.525 -2.017 -1.392 1.00 0.56 C ATOM 1175 CG LEU A 78 72.056 -3.301 -2.077 1.00 0.78 C ATOM 1176 CD1 LEU A 78 73.143 -3.798 -3.032 1.00 1.70 C ATOM 1177 CD2 LEU A 78 71.781 -4.371 -1.018 1.00 0.70 C ATOM 0 H LEU A 78 71.088 -0.167 -1.852 1.00 0.46 H new ATOM 0 HA LEU A 78 70.842 -2.426 -0.060 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.642 -1.221 -2.128 1.00 0.56 H new ATOM 0 HB3 LEU A 78 73.501 -2.173 -0.933 1.00 0.56 H new ATOM 0 HG LEU A 78 71.144 -3.100 -2.639 1.00 0.78 H new ATOM 0 HD11 LEU A 78 72.808 -4.713 -3.520 1.00 1.70 H new ATOM 0 HD12 LEU A 78 73.341 -3.036 -3.786 1.00 1.70 H new ATOM 0 HD13 LEU A 78 74.056 -3.999 -2.471 1.00 1.70 H new ATOM 0 HD21 LEU A 78 71.446 -5.287 -1.505 1.00 0.70 H new ATOM 0 HD22 LEU A 78 72.694 -4.571 -0.457 1.00 0.70 H new ATOM 0 HD23 LEU A 78 71.006 -4.018 -0.337 1.00 0.70 H new ATOM 1189 N VAL A 79 72.899 -0.055 0.917 1.00 0.46 N ATOM 1190 CA VAL A 79 73.613 0.421 2.136 1.00 0.51 C ATOM 1191 C VAL A 79 72.618 0.661 3.275 1.00 0.53 C ATOM 1192 O VAL A 79 72.883 0.351 4.419 1.00 0.64 O ATOM 1193 CB VAL A 79 74.277 1.733 1.720 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.105 2.277 2.884 1.00 0.67 C ATOM 1195 CG2 VAL A 79 75.193 1.482 0.519 1.00 0.62 C ATOM 0 H VAL A 79 72.994 0.543 0.096 1.00 0.46 H new ATOM 0 HA VAL A 79 74.339 -0.307 2.498 1.00 0.51 H new ATOM 0 HB VAL A 79 73.510 2.458 1.449 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.579 3.213 2.587 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.455 2.455 3.741 1.00 0.67 H new ATOM 0 HG13 VAL A 79 75.872 1.552 3.155 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.667 2.417 0.221 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.960 0.757 0.792 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.605 1.093 -0.312 1.00 0.62 H new ATOM 1205 N MET A 80 71.474 1.209 2.972 1.00 0.52 N ATOM 1206 CA MET A 80 70.466 1.466 4.040 1.00 0.60 C ATOM 1207 C MET A 80 70.147 0.167 4.784 1.00 0.62 C ATOM 1208 O MET A 80 70.085 0.134 5.997 1.00 0.71 O ATOM 1209 CB MET A 80 69.230 1.984 3.305 1.00 0.66 C ATOM 1210 CG MET A 80 69.546 3.338 2.670 1.00 1.11 C ATOM 1211 SD MET A 80 68.720 4.650 3.604 1.00 1.23 S ATOM 1212 CE MET A 80 67.750 5.329 2.236 1.00 0.86 C ATOM 0 H MET A 80 71.193 1.490 2.033 1.00 0.52 H new ATOM 0 HA MET A 80 70.822 2.179 4.783 1.00 0.60 H new ATOM 0 HB2 MET A 80 68.925 1.273 2.538 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.395 2.082 3.999 1.00 0.66 H new ATOM 0 HG2 MET A 80 70.623 3.505 2.662 1.00 1.11 H new ATOM 0 HG3 MET A 80 69.214 3.351 1.632 1.00 1.11 H new ATOM 0 HE1 MET A 80 66.765 5.622 2.599 1.00 0.86 H new ATOM 0 HE2 MET A 80 68.260 6.201 1.826 1.00 0.86 H new ATOM 0 HE3 MET A 80 67.640 4.574 1.458 1.00 0.86 H new ATOM 1222 N MET A 81 69.948 -0.905 4.067 1.00 0.61 N ATOM 1223 CA MET A 81 69.639 -2.201 4.736 1.00 0.72 C ATOM 1224 C MET A 81 70.918 -2.799 5.329 1.00 0.79 C ATOM 1225 O MET A 81 70.880 -3.545 6.287 1.00 0.91 O ATOM 1226 CB MET A 81 69.086 -3.096 3.626 1.00 0.75 C ATOM 1227 CG MET A 81 67.594 -3.344 3.864 1.00 1.01 C ATOM 1228 SD MET A 81 67.388 -4.570 5.180 1.00 1.71 S ATOM 1229 CE MET A 81 65.932 -5.396 4.492 1.00 1.66 C ATOM 0 H MET A 81 69.986 -0.940 3.048 1.00 0.61 H new ATOM 0 HA MET A 81 68.930 -2.090 5.556 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.236 -2.624 2.655 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.624 -4.044 3.607 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.099 -2.413 4.139 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.122 -3.697 2.947 1.00 1.01 H new ATOM 0 HE1 MET A 81 65.198 -5.556 5.281 1.00 1.66 H new ATOM 0 HE2 MET A 81 65.495 -4.773 3.711 1.00 1.66 H new ATOM 0 HE3 MET A 81 66.225 -6.357 4.068 1.00 1.66 H new ATOM 1239 N VAL A 82 72.050 -2.472 4.766 1.00 0.78 N ATOM 1240 CA VAL A 82 73.333 -3.016 5.297 1.00 0.90 C ATOM 1241 C VAL A 82 73.646 -2.390 6.659 1.00 0.94 C ATOM 1242 O VAL A 82 74.036 -3.066 7.590 1.00 1.13 O ATOM 1243 CB VAL A 82 74.386 -2.615 4.260 1.00 0.98 C ATOM 1244 CG1 VAL A 82 75.781 -2.674 4.886 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.321 -3.579 3.072 1.00 1.38 C ATOM 0 H VAL A 82 72.142 -1.852 3.961 1.00 0.78 H new ATOM 0 HA VAL A 82 73.300 -4.095 5.447 1.00 0.90 H new ATOM 0 HB VAL A 82 74.187 -1.598 3.921 1.00 0.98 H new ATOM 0 HG11 VAL A 82 76.526 -2.388 4.143 1.00 1.83 H new ATOM 0 HG12 VAL A 82 75.830 -1.988 5.732 1.00 1.83 H new ATOM 0 HG13 VAL A 82 75.983 -3.688 5.230 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.070 -3.296 2.332 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.517 -4.594 3.416 1.00 1.38 H new ATOM 0 HG23 VAL A 82 73.330 -3.534 2.621 1.00 1.38 H new ATOM 1255 N ARG A 83 73.478 -1.101 6.782 1.00 0.84 N ATOM 1256 CA ARG A 83 73.766 -0.432 8.082 1.00 0.93 C ATOM 1257 C ARG A 83 72.645 -0.715 9.086 1.00 0.93 C ATOM 1258 O ARG A 83 72.799 -0.511 10.275 1.00 1.23 O ATOM 1259 CB ARG A 83 73.826 1.061 7.753 1.00 0.95 C ATOM 1260 CG ARG A 83 74.039 1.860 9.039 1.00 1.53 C ATOM 1261 CD ARG A 83 74.999 3.020 8.767 1.00 1.50 C ATOM 1262 NE ARG A 83 74.289 4.231 9.264 1.00 1.75 N ATOM 1263 CZ ARG A 83 74.897 5.060 10.066 1.00 2.02 C ATOM 1264 NH1 ARG A 83 75.713 5.957 9.582 1.00 2.44 N ATOM 1265 NH2 ARG A 83 74.691 4.994 11.353 1.00 2.58 N ATOM 0 H ARG A 83 73.154 -0.483 6.038 1.00 0.84 H new ATOM 0 HA ARG A 83 74.692 -0.789 8.533 1.00 0.93 H new ATOM 0 HB2 ARG A 83 74.637 1.257 7.052 1.00 0.95 H new ATOM 0 HB3 ARG A 83 72.902 1.374 7.267 1.00 0.95 H new ATOM 0 HG2 ARG A 83 73.086 2.241 9.405 1.00 1.53 H new ATOM 0 HG3 ARG A 83 74.444 1.214 9.818 1.00 1.53 H new ATOM 0 HD2 ARG A 83 75.947 2.878 9.285 1.00 1.50 H new ATOM 0 HD3 ARG A 83 75.226 3.104 7.704 1.00 1.50 H new ATOM 0 HE ARG A 83 73.327 4.412 8.977 1.00 1.75 H new ATOM 0 HH11 ARG A 83 75.875 6.009 8.576 1.00 2.44 H new ATOM 0 HH12 ARG A 83 76.188 6.605 10.210 1.00 2.44 H new ATOM 0 HH21 ARG A 83 74.054 4.293 11.732 1.00 2.58 H new ATOM 0 HH22 ARG A 83 75.167 5.643 11.980 1.00 2.58 H new ATOM 1279 N CYS A 84 71.520 -1.181 8.619 1.00 0.81 N ATOM 1280 CA CYS A 84 70.392 -1.475 9.549 1.00 0.94 C ATOM 1281 C CYS A 84 70.338 -2.973 9.863 1.00 1.01 C ATOM 1282 O CYS A 84 69.352 -3.477 10.363 1.00 1.67 O ATOM 1283 CB CYS A 84 69.134 -1.040 8.796 1.00 1.20 C ATOM 1284 SG CYS A 84 68.052 -0.116 9.914 1.00 1.56 S ATOM 0 H CYS A 84 71.332 -1.371 7.635 1.00 0.81 H new ATOM 0 HA CYS A 84 70.498 -0.956 10.502 1.00 0.94 H new ATOM 0 HB2 CYS A 84 69.405 -0.421 7.941 1.00 1.20 H new ATOM 0 HB3 CYS A 84 68.611 -1.913 8.405 1.00 1.20 H new ATOM 0 HG CYS A 84 66.983 0.256 9.274 1.00 1.56 H new ATOM 1290 N MET A 85 71.391 -3.689 9.574 1.00 1.25 N ATOM 1291 CA MET A 85 71.397 -5.153 9.856 1.00 1.43 C ATOM 1292 C MET A 85 71.745 -5.409 11.325 1.00 1.78 C ATOM 1293 O MET A 85 70.896 -5.758 12.121 1.00 2.66 O ATOM 1294 CB MET A 85 72.479 -5.728 8.941 1.00 1.49 C ATOM 1295 CG MET A 85 72.061 -5.551 7.481 1.00 1.71 C ATOM 1296 SD MET A 85 72.599 -6.988 6.521 1.00 1.93 S ATOM 1297 CE MET A 85 71.614 -6.654 5.041 1.00 1.59 C ATOM 0 H MET A 85 72.246 -3.324 9.155 1.00 1.25 H new ATOM 0 HA MET A 85 70.425 -5.611 9.676 1.00 1.43 H new ATOM 0 HB2 MET A 85 73.428 -5.224 9.122 1.00 1.49 H new ATOM 0 HB3 MET A 85 72.632 -6.785 9.161 1.00 1.49 H new ATOM 0 HG2 MET A 85 70.979 -5.439 7.412 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.502 -4.642 7.073 1.00 1.71 H new ATOM 0 HE1 MET A 85 72.057 -7.165 4.186 1.00 1.59 H new ATOM 0 HE2 MET A 85 70.597 -7.015 5.192 1.00 1.59 H new ATOM 0 HE3 MET A 85 71.594 -5.581 4.852 1.00 1.59 H new