USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 394 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 10 MET CE :methyl -123:sc= -0.39 (180deg=-5.13!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.126 K(o=-0.52,f=-1.3) USER MOD Set 2.1: A 45 MET CE :methyl 176:sc= -1.97 (180deg=-1.98) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.053 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0822 (180deg=-0.371) USER MOD Single : A 16 TYR OH : rot 100:sc= -0.236 USER MOD Single : A 40 MET CE :methyl -105:sc= -0.0834 (180deg=-1.31) USER MOD Single : A 42 TYR OH : rot 53:sc= 0.0445 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.476 X(o=-0.48,f=0.0012) USER MOD Single : A 65 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-2.3) USER MOD Single : A 70 MET CE :methyl -125:sc= -0.337 (180deg=-1.63) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.147 -9.465 0.713 1.00 0.00 N ATOM 67 CA LYS A 8 -1.188 -9.292 -0.293 1.00 0.00 C ATOM 68 C LYS A 8 -0.725 -8.348 -1.398 1.00 0.00 C ATOM 69 O LYS A 8 0.251 -7.615 -1.233 1.00 0.00 O ATOM 70 CB LYS A 8 -2.465 -8.751 0.353 1.00 0.00 C ATOM 71 CG LYS A 8 -3.737 -9.201 -0.344 1.00 0.00 C ATOM 72 CD LYS A 8 -4.895 -9.323 0.632 1.00 0.00 C ATOM 73 CE LYS A 8 -5.271 -7.973 1.223 1.00 0.00 C ATOM 74 NZ LYS A 8 -5.599 -6.977 0.166 1.00 0.00 N ATOM 0 HA LYS A 8 -1.397 -10.266 -0.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.499 -9.071 1.394 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.428 -7.662 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.995 -8.489 -1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.566 -10.162 -0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.758 -9.751 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.625 -10.010 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.127 -8.093 1.887 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.446 -7.600 1.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.087 -6.165 0.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.722 -6.653 -0.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.217 -7.417 -0.546 1.00 0.00 H new ATOM 88 N ILE A 9 -1.432 -8.370 -2.523 1.00 0.00 N ATOM 89 CA ILE A 9 -1.095 -7.514 -3.653 1.00 0.00 C ATOM 90 C ILE A 9 -2.244 -6.569 -3.990 1.00 0.00 C ATOM 91 O ILE A 9 -3.367 -7.007 -4.237 1.00 0.00 O ATOM 92 CB ILE A 9 -0.743 -8.343 -4.903 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.276 -9.428 -4.551 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.206 -7.441 -6.003 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.638 -10.319 -5.719 1.00 0.00 C ATOM 0 H ILE A 9 -2.242 -8.971 -2.676 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.223 -6.931 -3.357 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.649 -8.827 -5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.182 -8.955 -4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.124 -10.043 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.038 -8.042 -6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.962 -6.702 -6.269 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.691 -6.932 -5.651 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.365 -11.065 -5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.258 -10.820 -6.086 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.068 -9.715 -6.518 1.00 0.00 H new ATOM 107 N MET A 10 -1.953 -5.273 -4.000 1.00 0.00 N ATOM 108 CA MET A 10 -2.962 -4.266 -4.310 1.00 0.00 C ATOM 109 C MET A 10 -2.410 -3.223 -5.277 1.00 0.00 C ATOM 110 O MET A 10 -1.196 -3.061 -5.403 1.00 0.00 O ATOM 111 CB MET A 10 -3.446 -3.586 -3.028 1.00 0.00 C ATOM 112 CG MET A 10 -4.055 -4.549 -2.022 1.00 0.00 C ATOM 113 SD MET A 10 -5.858 -4.562 -2.077 1.00 0.00 S ATOM 114 CE MET A 10 -6.233 -3.022 -1.245 1.00 0.00 C ATOM 0 H MET A 10 -1.028 -4.895 -3.797 1.00 0.00 H new ATOM 0 HA MET A 10 -3.805 -4.767 -4.786 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.607 -3.069 -2.562 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.185 -2.827 -3.286 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.682 -5.555 -2.216 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.728 -4.276 -1.019 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.876 -3.219 -0.387 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.307 -2.557 -0.905 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.744 -2.351 -1.935 1.00 0.00 H new ATOM 124 N ILE A 11 -3.309 -2.518 -5.956 1.00 0.00 N ATOM 125 CA ILE A 11 -2.911 -1.490 -6.910 1.00 0.00 C ATOM 126 C ILE A 11 -3.509 -0.137 -6.541 1.00 0.00 C ATOM 127 O ILE A 11 -4.661 -0.051 -6.116 1.00 0.00 O ATOM 128 CB ILE A 11 -3.340 -1.856 -8.343 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.533 -3.052 -8.851 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.166 -0.661 -9.269 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.073 -3.645 -10.133 1.00 0.00 C ATOM 0 H ILE A 11 -4.317 -2.640 -5.863 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.824 -1.426 -6.871 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.394 -2.132 -8.331 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.500 -2.742 -9.011 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.519 -3.824 -8.081 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.473 -0.935 -10.278 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.781 0.166 -8.915 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.119 -0.357 -9.278 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.451 -4.488 -10.434 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.096 -3.987 -9.973 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.062 -2.888 -10.917 1.00 0.00 H new ATOM 143 N ALA A 12 -2.720 0.918 -6.709 1.00 0.00 N ATOM 144 CA ALA A 12 -3.172 2.269 -6.398 1.00 0.00 C ATOM 145 C ALA A 12 -4.166 2.768 -7.441 1.00 0.00 C ATOM 146 O ALA A 12 -3.778 3.172 -8.537 1.00 0.00 O ATOM 147 CB ALA A 12 -1.985 3.215 -6.301 1.00 0.00 C ATOM 0 H ALA A 12 -1.763 0.864 -7.059 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.679 2.243 -5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.338 4.220 -6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.313 2.875 -5.513 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.452 3.229 -7.252 1.00 0.00 H new ATOM 153 N ALA A 13 -5.448 2.738 -7.093 1.00 0.00 N ATOM 154 CA ALA A 13 -6.496 3.190 -7.999 1.00 0.00 C ATOM 155 C ALA A 13 -6.305 4.656 -8.374 1.00 0.00 C ATOM 156 O ALA A 13 -6.816 5.118 -9.395 1.00 0.00 O ATOM 157 CB ALA A 13 -7.865 2.978 -7.370 1.00 0.00 C ATOM 0 H ALA A 13 -5.786 2.405 -6.190 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.432 2.598 -8.912 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.638 3.320 -8.058 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.009 1.918 -7.160 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.930 3.544 -6.441 1.00 0.00 H new ATOM 163 N LEU A 14 -5.567 5.382 -7.542 1.00 0.00 N ATOM 164 CA LEU A 14 -5.309 6.797 -7.785 1.00 0.00 C ATOM 165 C LEU A 14 -3.866 7.154 -7.443 1.00 0.00 C ATOM 166 O LEU A 14 -3.180 6.407 -6.745 1.00 0.00 O ATOM 167 CB LEU A 14 -6.268 7.660 -6.964 1.00 0.00 C ATOM 168 CG LEU A 14 -7.759 7.416 -7.199 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.524 7.476 -5.886 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.315 8.430 -8.189 1.00 0.00 C ATOM 0 H LEU A 14 -5.137 5.015 -6.693 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.471 6.993 -8.845 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.056 7.498 -5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.054 8.708 -7.176 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.882 6.419 -7.622 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.583 7.300 -6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.144 6.712 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.394 8.459 -5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.377 8.242 -8.345 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.179 9.437 -7.794 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.787 8.339 -9.138 1.00 0.00 H new ATOM 182 N ASP A 15 -3.412 8.301 -7.936 1.00 0.00 N ATOM 183 CA ASP A 15 -2.051 8.758 -7.680 1.00 0.00 C ATOM 184 C ASP A 15 -1.960 9.462 -6.329 1.00 0.00 C ATOM 185 O ASP A 15 -2.407 10.599 -6.179 1.00 0.00 O ATOM 186 CB ASP A 15 -1.590 9.702 -8.792 1.00 0.00 C ATOM 187 CG ASP A 15 -2.514 10.892 -8.962 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.633 10.704 -9.482 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.117 12.011 -8.576 1.00 0.00 O ATOM 0 H ASP A 15 -3.967 8.931 -8.515 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.398 7.885 -7.660 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.583 10.056 -8.570 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.534 9.152 -9.731 1.00 0.00 H new ATOM 194 N TYR A 16 -1.380 8.777 -5.350 1.00 0.00 N ATOM 195 CA TYR A 16 -1.234 9.334 -4.010 1.00 0.00 C ATOM 196 C TYR A 16 0.138 9.978 -3.836 1.00 0.00 C ATOM 197 O TYR A 16 1.165 9.302 -3.887 1.00 0.00 O ATOM 198 CB TYR A 16 -1.435 8.244 -2.957 1.00 0.00 C ATOM 199 CG TYR A 16 -1.492 8.772 -1.541 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.217 9.918 -1.235 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.820 8.128 -0.510 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.271 10.405 0.056 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.869 8.607 0.784 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.596 9.746 1.063 1.00 0.00 C ATOM 205 OH TYR A 16 -1.647 10.227 2.351 1.00 0.00 O ATOM 0 H TYR A 16 -1.003 7.835 -5.459 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.996 10.102 -3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.359 7.708 -3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.622 7.522 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.747 10.436 -2.020 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.249 7.237 -0.724 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.839 11.297 0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.341 8.093 1.574 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.303 9.713 2.867 1.00 0.00 H new ATOM 215 N ASP A 17 0.146 11.290 -3.628 1.00 0.00 N ATOM 216 CA ASP A 17 1.390 12.028 -3.443 1.00 0.00 C ATOM 217 C ASP A 17 1.445 12.662 -2.057 1.00 0.00 C ATOM 218 O ASP A 17 1.291 13.873 -1.894 1.00 0.00 O ATOM 219 CB ASP A 17 1.532 13.107 -4.517 1.00 0.00 C ATOM 220 CG ASP A 17 2.979 13.483 -4.773 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.869 12.668 -4.452 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.220 14.591 -5.295 1.00 0.00 O ATOM 0 H ASP A 17 -0.696 11.865 -3.583 1.00 0.00 H new ATOM 0 HA ASP A 17 2.218 11.325 -3.534 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.082 12.753 -5.445 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.978 13.994 -4.212 1.00 0.00 H new ATOM 227 N PRO A 18 1.670 11.827 -1.032 1.00 0.00 N ATOM 228 CA PRO A 18 1.750 12.283 0.359 1.00 0.00 C ATOM 229 C PRO A 18 3.005 13.106 0.627 1.00 0.00 C ATOM 230 O PRO A 18 3.097 13.806 1.635 1.00 0.00 O ATOM 231 CB PRO A 18 1.785 10.979 1.159 1.00 0.00 C ATOM 232 CG PRO A 18 2.344 9.970 0.215 1.00 0.00 C ATOM 233 CD PRO A 18 1.864 10.372 -1.152 1.00 0.00 C ATOM 0 HA PRO A 18 0.919 12.938 0.622 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.408 11.077 2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.788 10.695 1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.433 9.957 0.258 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.003 8.967 0.469 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.595 10.126 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.937 9.864 -1.418 1.00 0.00 H new ATOM 368 N ARG A 30 4.263 8.147 4.809 1.00 0.00 N ATOM 369 CA ARG A 30 3.500 7.354 3.853 1.00 0.00 C ATOM 370 C ARG A 30 4.260 7.211 2.537 1.00 0.00 C ATOM 371 O ARG A 30 5.190 7.969 2.259 1.00 0.00 O ATOM 372 CB ARG A 30 2.135 7.998 3.598 1.00 0.00 C ATOM 373 CG ARG A 30 1.206 7.950 4.800 1.00 0.00 C ATOM 374 CD ARG A 30 0.277 9.154 4.833 1.00 0.00 C ATOM 375 NE ARG A 30 -0.305 9.359 6.157 1.00 0.00 N ATOM 376 CZ ARG A 30 0.382 9.809 7.200 1.00 0.00 C ATOM 377 NH1 ARG A 30 1.670 10.100 7.075 1.00 0.00 N ATOM 378 NH2 ARG A 30 -0.218 9.970 8.373 1.00 0.00 N ATOM 0 HA ARG A 30 3.352 6.361 4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.282 9.037 3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.656 7.494 2.759 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.616 7.034 4.769 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.796 7.918 5.716 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.829 10.046 4.537 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.521 9.016 4.103 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.294 9.145 6.287 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.135 9.978 6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.195 10.446 7.878 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.208 9.748 8.474 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.311 10.316 9.173 1.00 0.00 H new ATOM 392 N LEU A 31 3.858 6.234 1.731 1.00 0.00 N ATOM 393 CA LEU A 31 4.501 5.990 0.445 1.00 0.00 C ATOM 394 C LEU A 31 3.675 6.575 -0.696 1.00 0.00 C ATOM 395 O LEU A 31 2.449 6.472 -0.704 1.00 0.00 O ATOM 396 CB LEU A 31 4.700 4.489 0.228 1.00 0.00 C ATOM 397 CG LEU A 31 5.629 3.785 1.218 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.542 2.276 1.051 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.062 4.263 1.036 1.00 0.00 C ATOM 0 H LEU A 31 3.090 5.598 1.946 1.00 0.00 H new ATOM 0 HA LEU A 31 5.474 6.481 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.725 4.004 0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.091 4.336 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 31 5.309 4.036 2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.210 1.792 1.764 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.518 1.948 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.835 2.005 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.709 3.752 1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.393 4.042 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.111 5.338 1.208 1.00 0.00 H new ATOM 411 N ALA A 32 4.356 7.188 -1.659 1.00 0.00 N ATOM 412 CA ALA A 32 3.686 7.785 -2.807 1.00 0.00 C ATOM 413 C ALA A 32 3.359 6.733 -3.861 1.00 0.00 C ATOM 414 O ALA A 32 4.257 6.140 -4.461 1.00 0.00 O ATOM 415 CB ALA A 32 4.548 8.886 -3.407 1.00 0.00 C ATOM 0 H ALA A 32 5.371 7.284 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 32 2.748 8.220 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.035 9.323 -4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.726 9.658 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.501 8.467 -3.730 1.00 0.00 H new ATOM 421 N LEU A 33 2.070 6.505 -4.083 1.00 0.00 N ATOM 422 CA LEU A 33 1.624 5.522 -5.065 1.00 0.00 C ATOM 423 C LEU A 33 1.140 6.207 -6.339 1.00 0.00 C ATOM 424 O LEU A 33 0.779 7.384 -6.325 1.00 0.00 O ATOM 425 CB LEU A 33 0.505 4.659 -4.480 1.00 0.00 C ATOM 426 CG LEU A 33 0.765 4.074 -3.092 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.455 3.313 -2.596 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.988 3.168 -3.115 1.00 0.00 C ATOM 0 H LEU A 33 1.314 6.987 -3.596 1.00 0.00 H new ATOM 0 HA LEU A 33 2.472 4.885 -5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.404 5.259 -4.435 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.310 3.837 -5.168 1.00 0.00 H new ATOM 0 HG LEU A 33 0.960 4.896 -2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.251 2.904 -1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.308 3.989 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.682 2.500 -3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.158 2.761 -2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.823 2.351 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.861 3.743 -3.426 1.00 0.00 H new ATOM 440 N ARG A 34 1.133 5.462 -7.440 1.00 0.00 N ATOM 441 CA ARG A 34 0.692 5.997 -8.722 1.00 0.00 C ATOM 442 C ARG A 34 -0.402 5.122 -9.329 1.00 0.00 C ATOM 443 O ARG A 34 -0.490 3.930 -9.038 1.00 0.00 O ATOM 444 CB ARG A 34 1.873 6.099 -9.689 1.00 0.00 C ATOM 445 CG ARG A 34 1.542 6.830 -10.980 1.00 0.00 C ATOM 446 CD ARG A 34 1.090 8.257 -10.711 1.00 0.00 C ATOM 447 NE ARG A 34 2.088 9.015 -9.961 1.00 0.00 N ATOM 448 CZ ARG A 34 3.227 9.453 -10.488 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.509 9.209 -11.760 1.00 0.00 N ATOM 450 NH2 ARG A 34 4.085 10.137 -9.741 1.00 0.00 N ATOM 0 H ARG A 34 1.428 4.486 -7.469 1.00 0.00 H new ATOM 0 HA ARG A 34 0.284 6.993 -8.551 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.696 6.612 -9.191 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.223 5.095 -9.929 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.418 6.841 -11.628 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.757 6.293 -11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.890 8.759 -11.658 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.153 8.242 -10.154 1.00 0.00 H new ATOM 0 HE ARG A 34 1.901 9.219 -8.979 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.851 8.684 -12.337 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.384 9.546 -12.162 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.870 10.327 -8.762 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.959 10.473 -10.146 1.00 0.00 H new ATOM 464 N ALA A 35 -1.233 5.725 -10.173 1.00 0.00 N ATOM 465 CA ALA A 35 -2.319 5.001 -10.821 1.00 0.00 C ATOM 466 C ALA A 35 -1.802 3.757 -11.535 1.00 0.00 C ATOM 467 O ALA A 35 -1.236 3.845 -12.624 1.00 0.00 O ATOM 468 CB ALA A 35 -3.048 5.910 -11.801 1.00 0.00 C ATOM 0 H ALA A 35 -1.175 6.712 -10.424 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.019 4.680 -10.050 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.857 5.356 -12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.460 6.766 -11.266 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.350 6.260 -12.561 1.00 0.00 H new ATOM 474 N GLY A 36 -1.999 2.598 -10.914 1.00 0.00 N ATOM 475 CA GLY A 36 -1.545 1.353 -11.505 1.00 0.00 C ATOM 476 C GLY A 36 -0.252 0.856 -10.889 1.00 0.00 C ATOM 477 O GLY A 36 0.511 0.134 -11.529 1.00 0.00 O ATOM 0 H GLY A 36 -2.465 2.499 -10.012 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.317 0.594 -11.383 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.403 1.494 -12.576 1.00 0.00 H new ATOM 481 N ASP A 37 -0.005 1.245 -9.642 1.00 0.00 N ATOM 482 CA ASP A 37 1.205 0.835 -8.939 1.00 0.00 C ATOM 483 C ASP A 37 0.935 -0.381 -8.058 1.00 0.00 C ATOM 484 O ASP A 37 0.327 -0.266 -6.993 1.00 0.00 O ATOM 485 CB ASP A 37 1.742 1.988 -8.090 1.00 0.00 C ATOM 486 CG ASP A 37 2.676 2.893 -8.868 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.745 2.752 -10.107 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.338 3.744 -8.238 1.00 0.00 O ATOM 0 H ASP A 37 -0.627 1.843 -9.098 1.00 0.00 H new ATOM 0 HA ASP A 37 1.954 0.563 -9.682 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.906 2.575 -7.709 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.269 1.584 -7.225 1.00 0.00 H new ATOM 493 N VAL A 38 1.390 -1.545 -8.508 1.00 0.00 N ATOM 494 CA VAL A 38 1.199 -2.782 -7.761 1.00 0.00 C ATOM 495 C VAL A 38 2.099 -2.826 -6.531 1.00 0.00 C ATOM 496 O VAL A 38 3.300 -3.076 -6.636 1.00 0.00 O ATOM 497 CB VAL A 38 1.483 -4.017 -8.636 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.314 -5.295 -7.829 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.576 -4.024 -9.857 1.00 0.00 C ATOM 0 H VAL A 38 1.894 -1.658 -9.387 1.00 0.00 H new ATOM 0 HA VAL A 38 0.156 -2.803 -7.445 1.00 0.00 H new ATOM 0 HB VAL A 38 2.516 -3.967 -8.979 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.519 -6.156 -8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.009 -5.290 -6.990 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.292 -5.356 -7.454 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.790 -4.903 -10.464 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.465 -4.049 -9.536 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.753 -3.124 -10.447 1.00 0.00 H new ATOM 509 N VAL A 39 1.510 -2.582 -5.364 1.00 0.00 N ATOM 510 CA VAL A 39 2.258 -2.595 -4.113 1.00 0.00 C ATOM 511 C VAL A 39 1.879 -3.800 -3.259 1.00 0.00 C ATOM 512 O VAL A 39 0.725 -4.227 -3.248 1.00 0.00 O ATOM 513 CB VAL A 39 2.018 -1.309 -3.302 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.533 -1.120 -3.026 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.809 -1.342 -2.003 1.00 0.00 C ATOM 0 H VAL A 39 0.517 -2.373 -5.260 1.00 0.00 H new ATOM 0 HA VAL A 39 3.314 -2.657 -4.376 1.00 0.00 H new ATOM 0 HB VAL A 39 2.365 -0.460 -3.891 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.383 -0.206 -2.452 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.006 -1.048 -3.970 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.157 -1.971 -2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.627 -0.425 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.495 -2.199 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.873 -1.426 -2.227 1.00 0.00 H new ATOM 525 N MET A 40 2.859 -4.343 -2.544 1.00 0.00 N ATOM 526 CA MET A 40 2.628 -5.499 -1.685 1.00 0.00 C ATOM 527 C MET A 40 2.472 -5.071 -0.229 1.00 0.00 C ATOM 528 O MET A 40 3.353 -4.423 0.335 1.00 0.00 O ATOM 529 CB MET A 40 3.780 -6.497 -1.815 1.00 0.00 C ATOM 530 CG MET A 40 3.693 -7.657 -0.836 1.00 0.00 C ATOM 531 SD MET A 40 4.425 -9.171 -1.486 1.00 0.00 S ATOM 532 CE MET A 40 2.964 -10.039 -2.049 1.00 0.00 C ATOM 0 H MET A 40 3.820 -4.001 -2.542 1.00 0.00 H new ATOM 0 HA MET A 40 1.704 -5.980 -2.005 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.796 -6.891 -2.831 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.723 -5.973 -1.661 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.197 -7.383 0.091 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.648 -7.841 -0.588 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.729 -10.844 -1.353 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.125 -9.345 -2.098 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.148 -10.457 -3.039 1.00 0.00 H new ATOM 542 N VAL A 41 1.345 -5.438 0.373 1.00 0.00 N ATOM 543 CA VAL A 41 1.075 -5.093 1.764 1.00 0.00 C ATOM 544 C VAL A 41 1.238 -6.306 2.673 1.00 0.00 C ATOM 545 O VAL A 41 1.378 -7.435 2.201 1.00 0.00 O ATOM 546 CB VAL A 41 -0.347 -4.525 1.934 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.442 -3.133 1.328 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.372 -5.459 1.309 1.00 0.00 C ATOM 0 H VAL A 41 0.605 -5.974 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 41 1.800 -4.330 2.048 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.563 -4.447 2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.453 -2.748 1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.265 -2.470 1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.206 -3.182 0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.371 -5.042 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.161 -5.572 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.320 -6.434 1.794 1.00 0.00 H new ATOM 558 N TYR A 42 1.218 -6.066 3.979 1.00 0.00 N ATOM 559 CA TYR A 42 1.366 -7.139 4.956 1.00 0.00 C ATOM 560 C TYR A 42 0.441 -6.921 6.149 1.00 0.00 C ATOM 561 O TYR A 42 0.321 -5.808 6.661 1.00 0.00 O ATOM 562 CB TYR A 42 2.817 -7.228 5.431 1.00 0.00 C ATOM 563 CG TYR A 42 3.812 -7.416 4.308 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.979 -8.654 3.701 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.585 -6.355 3.854 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.886 -8.831 2.675 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.495 -6.521 2.827 1.00 0.00 C ATOM 568 CZ TYR A 42 5.642 -7.761 2.241 1.00 0.00 C ATOM 569 OH TYR A 42 6.548 -7.932 1.219 1.00 0.00 O ATOM 0 H TYR A 42 1.101 -5.138 4.386 1.00 0.00 H new ATOM 0 HA TYR A 42 1.091 -8.076 4.473 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.067 -6.319 5.979 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.911 -8.058 6.131 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.389 -9.493 4.038 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.473 -5.383 4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.003 -9.801 2.215 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.087 -5.685 2.485 1.00 0.00 H new ATOM 0 HH TYR A 42 6.100 -8.344 0.451 1.00 0.00 H new ATOM 579 N GLY A 43 -0.212 -7.993 6.587 1.00 0.00 N ATOM 580 CA GLY A 43 -1.118 -7.899 7.717 1.00 0.00 C ATOM 581 C GLY A 43 -2.204 -6.863 7.505 1.00 0.00 C ATOM 582 O GLY A 43 -2.298 -6.239 6.448 1.00 0.00 O ATOM 0 H GLY A 43 -0.130 -8.925 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.577 -8.872 7.892 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.551 -7.648 8.613 1.00 0.00 H new ATOM 586 N PRO A 44 -3.050 -6.670 8.527 1.00 0.00 N ATOM 587 CA PRO A 44 -4.151 -5.704 8.472 1.00 0.00 C ATOM 588 C PRO A 44 -3.658 -4.261 8.480 1.00 0.00 C ATOM 589 O PRO A 44 -2.460 -4.005 8.361 1.00 0.00 O ATOM 590 CB PRO A 44 -4.950 -6.003 9.743 1.00 0.00 C ATOM 591 CG PRO A 44 -3.962 -6.611 10.677 1.00 0.00 C ATOM 592 CD PRO A 44 -2.997 -7.379 9.817 1.00 0.00 C ATOM 0 HA PRO A 44 -4.732 -5.801 7.555 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.383 -5.094 10.161 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.775 -6.686 9.540 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.446 -5.843 11.253 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.455 -7.268 11.393 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.991 -7.373 10.238 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.293 -8.423 9.714 1.00 0.00 H new ATOM 600 N MET A 45 -4.588 -3.323 8.620 1.00 0.00 N ATOM 601 CA MET A 45 -4.246 -1.906 8.646 1.00 0.00 C ATOM 602 C MET A 45 -4.278 -1.364 10.071 1.00 0.00 C ATOM 603 O MET A 45 -4.619 -2.083 11.011 1.00 0.00 O ATOM 604 CB MET A 45 -5.211 -1.110 7.763 1.00 0.00 C ATOM 605 CG MET A 45 -6.652 -1.156 8.244 1.00 0.00 C ATOM 606 SD MET A 45 -7.630 -2.407 7.391 1.00 0.00 S ATOM 607 CE MET A 45 -8.067 -1.531 5.891 1.00 0.00 C ATOM 0 H MET A 45 -5.584 -3.518 8.717 1.00 0.00 H new ATOM 0 HA MET A 45 -3.234 -1.796 8.257 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.882 -0.071 7.724 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.164 -1.498 6.745 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.667 -1.357 9.315 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.111 -0.179 8.097 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.615 -2.199 5.226 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.692 -0.673 6.139 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.160 -1.187 5.393 1.00 0.00 H new ATOM 617 N ASP A 46 -3.922 -0.093 10.224 1.00 0.00 N ATOM 618 CA ASP A 46 -3.911 0.545 11.536 1.00 0.00 C ATOM 619 C ASP A 46 -5.270 1.162 11.851 1.00 0.00 C ATOM 620 O ASP A 46 -6.236 0.970 11.113 1.00 0.00 O ATOM 621 CB ASP A 46 -2.823 1.619 11.595 1.00 0.00 C ATOM 622 CG ASP A 46 -2.076 1.615 12.914 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.389 0.613 13.204 1.00 0.00 O ATOM 624 OD2 ASP A 46 -2.178 2.614 13.656 1.00 0.00 O ATOM 0 H ASP A 46 -3.637 0.516 9.457 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.697 -0.219 12.283 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.116 1.461 10.780 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.275 2.599 11.440 1.00 0.00 H new ATOM 629 N ASP A 47 -5.336 1.902 12.952 1.00 0.00 N ATOM 630 CA ASP A 47 -6.577 2.547 13.366 1.00 0.00 C ATOM 631 C ASP A 47 -6.994 3.617 12.362 1.00 0.00 C ATOM 632 O ASP A 47 -8.183 3.827 12.123 1.00 0.00 O ATOM 633 CB ASP A 47 -6.415 3.169 14.754 1.00 0.00 C ATOM 634 CG ASP A 47 -6.494 2.138 15.863 1.00 0.00 C ATOM 635 OD1 ASP A 47 -7.614 1.674 16.162 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.437 1.795 16.431 1.00 0.00 O ATOM 0 H ASP A 47 -4.545 2.070 13.574 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.357 1.787 13.406 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.456 3.684 14.808 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.190 3.921 14.905 1.00 0.00 H new ATOM 641 N GLN A 48 -6.008 4.290 11.778 1.00 0.00 N ATOM 642 CA GLN A 48 -6.274 5.339 10.801 1.00 0.00 C ATOM 643 C GLN A 48 -6.767 4.746 9.485 1.00 0.00 C ATOM 644 O GLN A 48 -7.476 5.402 8.724 1.00 0.00 O ATOM 645 CB GLN A 48 -5.014 6.171 10.558 1.00 0.00 C ATOM 646 CG GLN A 48 -4.822 7.294 11.565 1.00 0.00 C ATOM 647 CD GLN A 48 -3.361 7.597 11.830 1.00 0.00 C ATOM 648 OE1 GLN A 48 -2.774 8.478 11.201 1.00 0.00 O ATOM 649 NE2 GLN A 48 -2.764 6.868 12.766 1.00 0.00 N ATOM 0 H GLN A 48 -5.018 4.128 11.964 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.055 5.984 11.203 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.144 5.515 10.588 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.058 6.597 9.556 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.315 8.194 11.198 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.309 7.024 12.502 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.288 6.148 13.263 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.781 7.028 12.988 1.00 0.00 H new ATOM 658 N GLY A 49 -6.386 3.499 9.224 1.00 0.00 N ATOM 659 CA GLY A 49 -6.798 2.838 8.000 1.00 0.00 C ATOM 660 C GLY A 49 -5.687 2.780 6.970 1.00 0.00 C ATOM 661 O GLY A 49 -5.936 2.889 5.770 1.00 0.00 O ATOM 0 H GLY A 49 -5.799 2.935 9.839 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.128 1.825 8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.654 3.364 7.577 1.00 0.00 H new ATOM 665 N PHE A 50 -4.455 2.609 7.440 1.00 0.00 N ATOM 666 CA PHE A 50 -3.301 2.539 6.551 1.00 0.00 C ATOM 667 C PHE A 50 -2.672 1.150 6.585 1.00 0.00 C ATOM 668 O PHE A 50 -2.552 0.536 7.646 1.00 0.00 O ATOM 669 CB PHE A 50 -2.263 3.591 6.946 1.00 0.00 C ATOM 670 CG PHE A 50 -2.589 4.971 6.451 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.452 5.790 7.161 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.033 5.449 5.275 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.755 7.061 6.708 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.331 6.719 4.818 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.194 7.525 5.535 1.00 0.00 C ATOM 0 H PHE A 50 -4.231 2.516 8.431 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.643 2.739 5.535 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.177 3.614 8.032 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.290 3.294 6.555 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.893 5.432 8.079 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.359 4.822 4.709 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.429 7.689 7.271 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.890 7.081 3.901 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.430 8.517 5.178 1.00 0.00 H new ATOM 685 N TYR A 51 -2.272 0.659 5.417 1.00 0.00 N ATOM 686 CA TYR A 51 -1.658 -0.659 5.311 1.00 0.00 C ATOM 687 C TYR A 51 -0.136 -0.554 5.332 1.00 0.00 C ATOM 688 O TYR A 51 0.428 0.509 5.069 1.00 0.00 O ATOM 689 CB TYR A 51 -2.115 -1.356 4.029 1.00 0.00 C ATOM 690 CG TYR A 51 -3.440 -2.071 4.168 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.650 -2.996 5.183 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.483 -1.820 3.284 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.859 -3.652 5.313 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.696 -2.470 3.408 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.879 -3.385 4.423 1.00 0.00 C ATOM 696 OH TYR A 51 -7.085 -4.035 4.550 1.00 0.00 O ATOM 0 H TYR A 51 -2.362 1.154 4.530 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.975 -1.250 6.170 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.192 -0.617 3.231 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.354 -2.075 3.725 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.854 -3.206 5.883 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.343 -1.105 2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.005 -4.370 6.107 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.497 -2.262 2.713 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.320 -4.106 5.499 1.00 0.00 H new ATOM 706 N TYR A 52 0.523 -1.664 5.644 1.00 0.00 N ATOM 707 CA TYR A 52 1.979 -1.699 5.701 1.00 0.00 C ATOM 708 C TYR A 52 2.553 -2.461 4.511 1.00 0.00 C ATOM 709 O TYR A 52 2.558 -3.691 4.491 1.00 0.00 O ATOM 710 CB TYR A 52 2.445 -2.345 7.007 1.00 0.00 C ATOM 711 CG TYR A 52 3.946 -2.335 7.186 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.668 -1.152 7.094 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.642 -3.509 7.447 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.040 -1.138 7.256 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.014 -3.504 7.612 1.00 0.00 C ATOM 716 CZ TYR A 52 6.708 -2.316 7.516 1.00 0.00 C ATOM 717 OH TYR A 52 8.074 -2.307 7.678 1.00 0.00 O ATOM 0 H TYR A 52 0.071 -2.552 5.862 1.00 0.00 H new ATOM 0 HA TYR A 52 2.343 -0.672 5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.984 -1.823 7.845 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.091 -3.375 7.040 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.148 -0.227 6.892 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.102 -4.441 7.522 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.586 -0.210 7.179 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.540 -4.425 7.815 1.00 0.00 H new ATOM 0 HH TYR A 52 8.388 -3.218 7.856 1.00 0.00 H new ATOM 727 N GLY A 53 3.037 -1.719 3.519 1.00 0.00 N ATOM 728 CA GLY A 53 3.607 -2.341 2.338 1.00 0.00 C ATOM 729 C GLY A 53 4.870 -1.646 1.869 1.00 0.00 C ATOM 730 O GLY A 53 5.443 -0.833 2.593 1.00 0.00 O ATOM 0 H GLY A 53 3.044 -0.699 3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.830 -3.386 2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.871 -2.331 1.534 1.00 0.00 H new ATOM 734 N GLU A 54 5.305 -1.967 0.655 1.00 0.00 N ATOM 735 CA GLU A 54 6.510 -1.369 0.092 1.00 0.00 C ATOM 736 C GLU A 54 6.439 -1.334 -1.432 1.00 0.00 C ATOM 737 O GLU A 54 6.040 -2.310 -2.069 1.00 0.00 O ATOM 738 CB GLU A 54 7.749 -2.147 0.539 1.00 0.00 C ATOM 739 CG GLU A 54 7.953 -3.451 -0.214 1.00 0.00 C ATOM 740 CD GLU A 54 9.183 -4.206 0.250 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.222 -3.557 0.493 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.107 -5.447 0.369 1.00 0.00 O ATOM 0 H GLU A 54 4.841 -2.638 0.042 1.00 0.00 H new ATOM 0 HA GLU A 54 6.582 -0.345 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.630 -1.519 0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.668 -2.361 1.605 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.074 -4.082 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.041 -3.241 -1.280 1.00 0.00 H new ATOM 749 N LEU A 55 6.829 -0.204 -2.010 1.00 0.00 N ATOM 750 CA LEU A 55 6.811 -0.040 -3.460 1.00 0.00 C ATOM 751 C LEU A 55 8.098 0.615 -3.950 1.00 0.00 C ATOM 752 O LEU A 55 8.369 1.777 -3.652 1.00 0.00 O ATOM 753 CB LEU A 55 5.605 0.801 -3.882 1.00 0.00 C ATOM 754 CG LEU A 55 5.495 1.114 -5.375 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.743 0.007 -6.098 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.809 2.455 -5.589 1.00 0.00 C ATOM 0 H LEU A 55 7.162 0.613 -1.497 1.00 0.00 H new ATOM 0 HA LEU A 55 6.734 -1.029 -3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.698 0.281 -3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.635 1.743 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 55 6.501 1.173 -5.790 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.674 0.247 -7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.275 -0.936 -5.973 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.740 -0.084 -5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.739 2.662 -6.657 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.808 2.424 -5.159 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.388 3.241 -5.104 1.00 0.00 H new ATOM 768 N GLY A 56 8.889 -0.141 -4.707 1.00 0.00 N ATOM 769 CA GLY A 56 10.138 0.384 -5.229 1.00 0.00 C ATOM 770 C GLY A 56 11.211 0.492 -4.164 1.00 0.00 C ATOM 771 O GLY A 56 11.820 1.547 -3.991 1.00 0.00 O ATOM 0 H GLY A 56 8.687 -1.106 -4.968 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.492 -0.261 -6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.962 1.368 -5.664 1.00 0.00 H new ATOM 775 N GLY A 57 11.443 -0.603 -3.446 1.00 0.00 N ATOM 776 CA GLY A 57 12.450 -0.605 -2.400 1.00 0.00 C ATOM 777 C GLY A 57 12.180 0.439 -1.335 1.00 0.00 C ATOM 778 O GLY A 57 13.091 0.854 -0.617 1.00 0.00 O ATOM 0 H GLY A 57 10.952 -1.488 -3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.487 -1.591 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.430 -0.424 -2.842 1.00 0.00 H new ATOM 782 N HIS A 58 10.925 0.865 -1.230 1.00 0.00 N ATOM 783 CA HIS A 58 10.538 1.868 -0.245 1.00 0.00 C ATOM 784 C HIS A 58 9.344 1.391 0.577 1.00 0.00 C ATOM 785 O HIS A 58 8.265 1.147 0.037 1.00 0.00 O ATOM 786 CB HIS A 58 10.200 3.190 -0.936 1.00 0.00 C ATOM 787 CG HIS A 58 11.403 3.934 -1.427 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.290 4.571 -0.584 1.00 0.00 N ATOM 789 CD2 HIS A 58 11.866 4.139 -2.682 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.245 5.137 -1.300 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.011 4.890 -2.577 1.00 0.00 N ATOM 0 H HIS A 58 10.159 0.531 -1.815 1.00 0.00 H new ATOM 0 HA HIS A 58 11.381 2.024 0.428 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.537 2.991 -1.778 1.00 0.00 H new ATOM 0 HB3 HIS A 58 9.650 3.824 -0.240 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.418 3.779 -3.596 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.076 5.705 -0.908 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.587 5.206 -3.357 1.00 0.00 H new ATOM 799 N ARG A 59 9.547 1.258 1.884 1.00 0.00 N ATOM 800 CA ARG A 59 8.488 0.807 2.779 1.00 0.00 C ATOM 801 C ARG A 59 7.799 1.993 3.446 1.00 0.00 C ATOM 802 O ARG A 59 8.343 3.096 3.492 1.00 0.00 O ATOM 803 CB ARG A 59 9.057 -0.132 3.844 1.00 0.00 C ATOM 804 CG ARG A 59 9.399 -1.516 3.317 1.00 0.00 C ATOM 805 CD ARG A 59 10.597 -2.107 4.042 1.00 0.00 C ATOM 806 NE ARG A 59 11.230 -3.175 3.272 1.00 0.00 N ATOM 807 CZ ARG A 59 10.782 -4.425 3.243 1.00 0.00 C ATOM 808 NH1 ARG A 59 9.704 -4.763 3.937 1.00 0.00 N ATOM 809 NH2 ARG A 59 11.413 -5.341 2.519 1.00 0.00 N ATOM 0 H ARG A 59 10.434 1.456 2.346 1.00 0.00 H new ATOM 0 HA ARG A 59 7.750 0.267 2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.954 0.317 4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.334 -0.229 4.654 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.539 -2.175 3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.611 -1.458 2.249 1.00 0.00 H new ATOM 0 HD2 ARG A 59 11.326 -1.321 4.239 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.280 -2.497 5.009 1.00 0.00 H new ATOM 0 HE ARG A 59 12.062 -2.948 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.216 -4.062 4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.362 -5.724 3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.243 -5.085 1.984 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.068 -6.301 2.498 1.00 0.00 H new ATOM 823 N GLY A 60 6.596 1.759 3.963 1.00 0.00 N ATOM 824 CA GLY A 60 5.852 2.817 4.621 1.00 0.00 C ATOM 825 C GLY A 60 4.362 2.540 4.661 1.00 0.00 C ATOM 826 O GLY A 60 3.893 1.546 4.105 1.00 0.00 O ATOM 0 H GLY A 60 6.124 0.855 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.223 2.939 5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.029 3.759 4.102 1.00 0.00 H new ATOM 830 N LEU A 61 3.617 3.418 5.322 1.00 0.00 N ATOM 831 CA LEU A 61 2.170 3.262 5.435 1.00 0.00 C ATOM 832 C LEU A 61 1.470 3.746 4.169 1.00 0.00 C ATOM 833 O LEU A 61 1.727 4.850 3.688 1.00 0.00 O ATOM 834 CB LEU A 61 1.648 4.034 6.648 1.00 0.00 C ATOM 835 CG LEU A 61 1.848 3.364 8.008 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.410 4.292 9.130 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.085 2.049 8.072 1.00 0.00 C ATOM 0 H LEU A 61 3.990 4.245 5.788 1.00 0.00 H new ATOM 0 HA LEU A 61 1.952 2.202 5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.136 5.009 6.670 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.582 4.214 6.508 1.00 0.00 H new ATOM 0 HG LEU A 61 2.910 3.151 8.134 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.560 3.798 10.090 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.001 5.207 9.097 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.355 4.537 9.009 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.239 1.586 9.047 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.022 2.238 7.924 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.447 1.380 7.291 1.00 0.00 H new ATOM 849 N VAL A 62 0.582 2.913 3.636 1.00 0.00 N ATOM 850 CA VAL A 62 -0.159 3.257 2.428 1.00 0.00 C ATOM 851 C VAL A 62 -1.654 3.356 2.709 1.00 0.00 C ATOM 852 O VAL A 62 -2.172 2.766 3.657 1.00 0.00 O ATOM 853 CB VAL A 62 0.076 2.221 1.312 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.429 2.442 0.654 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.033 0.809 1.865 1.00 0.00 C ATOM 0 H VAL A 62 0.358 1.996 4.021 1.00 0.00 H new ATOM 0 HA VAL A 62 0.209 4.228 2.096 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.695 2.350 0.553 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.577 1.701 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.464 3.442 0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.217 2.342 1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.136 0.090 1.063 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.715 0.665 2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.028 0.658 2.284 1.00 0.00 H new ATOM 865 N PRO A 63 -2.365 4.118 1.865 1.00 0.00 N ATOM 866 CA PRO A 63 -3.812 4.311 2.002 1.00 0.00 C ATOM 867 C PRO A 63 -4.599 3.046 1.678 1.00 0.00 C ATOM 868 O PRO A 63 -4.413 2.441 0.622 1.00 0.00 O ATOM 869 CB PRO A 63 -4.121 5.409 0.981 1.00 0.00 C ATOM 870 CG PRO A 63 -3.038 5.298 -0.035 1.00 0.00 C ATOM 871 CD PRO A 63 -1.813 4.849 0.713 1.00 0.00 C ATOM 0 HA PRO A 63 -4.094 4.567 3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.103 5.265 0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.126 6.394 1.448 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.304 4.582 -0.813 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.866 6.255 -0.528 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.179 4.210 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.203 5.695 1.029 1.00 0.00 H new ATOM 879 N ALA A 64 -5.478 2.651 2.592 1.00 0.00 N ATOM 880 CA ALA A 64 -6.295 1.458 2.402 1.00 0.00 C ATOM 881 C ALA A 64 -7.606 1.798 1.702 1.00 0.00 C ATOM 882 O ALA A 64 -8.519 0.973 1.638 1.00 0.00 O ATOM 883 CB ALA A 64 -6.568 0.786 3.740 1.00 0.00 C ATOM 0 H ALA A 64 -5.643 3.139 3.472 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.742 0.766 1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.179 -0.103 3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.624 0.500 4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.097 1.479 4.394 1.00 0.00 H new ATOM 889 N HIS A 65 -7.694 3.016 1.178 1.00 0.00 N ATOM 890 CA HIS A 65 -8.895 3.464 0.481 1.00 0.00 C ATOM 891 C HIS A 65 -8.596 3.753 -0.987 1.00 0.00 C ATOM 892 O HIS A 65 -9.485 3.685 -1.837 1.00 0.00 O ATOM 893 CB HIS A 65 -9.464 4.714 1.154 1.00 0.00 C ATOM 894 CG HIS A 65 -8.482 5.841 1.251 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.441 5.857 2.156 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.385 6.994 0.549 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.748 6.971 2.007 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.300 7.679 1.038 1.00 0.00 N ATOM 0 H HIS A 65 -6.948 3.711 1.223 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.634 2.665 0.532 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.338 5.051 0.596 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.806 4.454 2.156 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -9.039 7.316 -0.248 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.878 7.255 2.580 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.973 8.587 0.707 1.00 0.00 H new ATOM 906 N LEU A 66 -7.341 4.076 -1.277 1.00 0.00 N ATOM 907 CA LEU A 66 -6.924 4.377 -2.642 1.00 0.00 C ATOM 908 C LEU A 66 -6.563 3.100 -3.395 1.00 0.00 C ATOM 909 O LEU A 66 -6.684 3.032 -4.619 1.00 0.00 O ATOM 910 CB LEU A 66 -5.730 5.333 -2.634 1.00 0.00 C ATOM 911 CG LEU A 66 -5.962 6.690 -1.968 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.666 7.484 -1.911 1.00 0.00 C ATOM 913 CD2 LEU A 66 -7.036 7.471 -2.710 1.00 0.00 C ATOM 0 H LEU A 66 -6.594 4.136 -0.585 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.760 4.855 -3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.899 4.840 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.420 5.505 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.305 6.519 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.850 8.447 -1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.925 6.930 -1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.293 7.645 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.188 8.434 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.722 7.632 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.969 6.907 -2.699 1.00 0.00 H new ATOM 925 N LEU A 67 -6.120 2.089 -2.655 1.00 0.00 N ATOM 926 CA LEU A 67 -5.742 0.812 -3.252 1.00 0.00 C ATOM 927 C LEU A 67 -6.969 0.073 -3.778 1.00 0.00 C ATOM 928 O LEU A 67 -8.104 0.434 -3.466 1.00 0.00 O ATOM 929 CB LEU A 67 -5.010 -0.056 -2.227 1.00 0.00 C ATOM 930 CG LEU A 67 -3.589 0.381 -1.870 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.972 -0.579 -0.866 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.729 0.473 -3.122 1.00 0.00 C ATOM 0 H LEU A 67 -6.014 2.129 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.075 1.014 -4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.602 -0.080 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.970 -1.077 -2.607 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.637 1.370 -1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.961 -0.252 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.576 -0.594 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.936 -1.581 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.721 0.785 -2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.688 -0.502 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.161 1.202 -3.808 1.00 0.00 H new ATOM 944 N ASP A 68 -6.732 -0.962 -4.575 1.00 0.00 N ATOM 945 CA ASP A 68 -7.817 -1.755 -5.142 1.00 0.00 C ATOM 946 C ASP A 68 -7.493 -3.244 -5.079 1.00 0.00 C ATOM 947 O ASP A 68 -6.368 -3.658 -5.364 1.00 0.00 O ATOM 948 CB ASP A 68 -8.079 -1.338 -6.590 1.00 0.00 C ATOM 949 CG ASP A 68 -9.476 -1.702 -7.053 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.868 -2.876 -6.889 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.176 -0.813 -7.582 1.00 0.00 O ATOM 0 H ASP A 68 -5.798 -1.272 -4.844 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.715 -1.572 -4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.936 -0.262 -6.687 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.347 -1.816 -7.241 1.00 0.00 H new ATOM 956 N HIS A 69 -8.484 -4.045 -4.703 1.00 0.00 N ATOM 957 CA HIS A 69 -8.304 -5.489 -4.601 1.00 0.00 C ATOM 958 C HIS A 69 -8.383 -6.144 -5.977 1.00 0.00 C ATOM 959 O HIS A 69 -9.467 -6.311 -6.535 1.00 0.00 O ATOM 960 CB HIS A 69 -9.361 -6.092 -3.676 1.00 0.00 C ATOM 961 CG HIS A 69 -9.350 -5.511 -2.295 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.764 -4.226 -2.016 1.00 0.00 N ATOM 963 CD2 HIS A 69 -8.973 -6.049 -1.111 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.641 -3.997 -0.721 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.163 -5.088 -0.149 1.00 0.00 N ATOM 0 H HIS A 69 -9.420 -3.719 -4.464 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.315 -5.679 -4.183 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.346 -5.941 -4.117 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.203 -7.168 -3.610 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.594 -7.048 -0.953 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.889 -3.075 -0.216 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.967 -5.198 0.846 1.00 0.00 H new ATOM 973 N MET A 70 -7.226 -6.512 -6.519 1.00 0.00 N ATOM 974 CA MET A 70 -7.165 -7.149 -7.829 1.00 0.00 C ATOM 975 C MET A 70 -8.066 -8.379 -7.878 1.00 0.00 C ATOM 976 O MET A 70 -8.344 -8.998 -6.851 1.00 0.00 O ATOM 977 CB MET A 70 -5.725 -7.544 -8.161 1.00 0.00 C ATOM 978 CG MET A 70 -4.955 -6.465 -8.906 1.00 0.00 C ATOM 979 SD MET A 70 -3.563 -7.126 -9.842 1.00 0.00 S ATOM 980 CE MET A 70 -2.208 -6.784 -8.722 1.00 0.00 C ATOM 0 H MET A 70 -6.319 -6.380 -6.071 1.00 0.00 H new ATOM 0 HA MET A 70 -7.518 -6.432 -8.571 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.199 -7.781 -7.236 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.736 -8.453 -8.763 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.631 -5.945 -9.585 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.590 -5.726 -8.192 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.444 -6.206 -9.241 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.576 -6.215 -7.868 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.778 -7.723 -8.374 1.00 0.00 H new