USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 29 SER OG : rot 170:sc= -0.511 USER MOD Set 1.2: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -2.15! (180deg=-2.68!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -148:sc= 0.0591 (180deg=-0.9) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0442 X(o=-0.044,f=-0.071) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -12.338 -5.316 -14.048 1.00 0.00 N ATOM 74 CA CYS A 5 -12.061 -5.586 -12.643 1.00 0.00 C ATOM 75 C CYS A 5 -10.576 -5.418 -12.346 1.00 0.00 C ATOM 76 O CYS A 5 -10.103 -4.305 -12.113 1.00 0.00 O ATOM 77 CB CYS A 5 -12.505 -7.007 -12.290 1.00 0.00 C ATOM 78 SG CYS A 5 -11.987 -8.143 -13.599 1.00 0.00 S ATOM 0 HA CYS A 5 -12.618 -4.872 -12.036 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.069 -7.310 -11.338 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.588 -7.042 -12.171 1.00 0.00 H new ATOM 83 N ILE A 6 -9.847 -6.530 -12.355 1.00 0.00 N ATOM 84 CA ILE A 6 -8.415 -6.503 -12.084 1.00 0.00 C ATOM 85 C ILE A 6 -7.632 -6.880 -13.339 1.00 0.00 C ATOM 86 O ILE A 6 -8.211 -7.054 -14.412 1.00 0.00 O ATOM 87 CB ILE A 6 -8.067 -7.469 -10.941 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.998 -8.685 -10.947 1.00 0.00 C ATOM 89 CG2 ILE A 6 -8.210 -6.753 -9.601 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.729 -9.518 -12.193 1.00 0.00 C ATOM 0 H ILE A 6 -10.224 -7.458 -12.547 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.140 -5.491 -11.785 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.040 -7.805 -11.085 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.836 -9.286 -10.052 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.039 -8.361 -10.930 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.962 -7.441 -8.793 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.533 -5.899 -9.571 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.237 -6.407 -9.481 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.390 -10.385 -12.201 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.913 -8.914 -13.081 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.692 -9.853 -12.190 1.00 0.00 H new ATOM 102 N ALA A 7 -6.315 -7.007 -13.198 1.00 0.00 N ATOM 103 CA ALA A 7 -5.465 -7.367 -14.327 1.00 0.00 C ATOM 104 C ALA A 7 -4.986 -8.808 -14.195 1.00 0.00 C ATOM 105 O ALA A 7 -4.335 -9.341 -15.095 1.00 0.00 O ATOM 106 CB ALA A 7 -4.256 -6.432 -14.393 1.00 0.00 C ATOM 0 H ALA A 7 -5.817 -6.867 -12.319 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.049 -7.269 -15.242 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.628 -6.709 -15.239 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.597 -5.404 -14.516 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.681 -6.516 -13.471 1.00 0.00 H new ATOM 112 N LYS A 8 -5.317 -9.432 -13.067 1.00 0.00 N ATOM 113 CA LYS A 8 -4.920 -10.815 -12.817 1.00 0.00 C ATOM 114 C LYS A 8 -6.140 -11.731 -12.817 1.00 0.00 C ATOM 115 O LYS A 8 -6.853 -11.831 -13.815 1.00 0.00 O ATOM 116 CB LYS A 8 -4.197 -10.911 -11.474 1.00 0.00 C ATOM 117 CG LYS A 8 -5.041 -10.247 -10.388 1.00 0.00 C ATOM 118 CD LYS A 8 -4.942 -11.066 -9.106 1.00 0.00 C ATOM 119 CE LYS A 8 -5.466 -10.239 -7.931 1.00 0.00 C ATOM 120 NZ LYS A 8 -6.049 -11.147 -6.904 1.00 0.00 N ATOM 0 H LYS A 8 -5.857 -9.004 -12.315 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.247 -11.134 -13.613 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.017 -11.956 -11.221 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.223 -10.426 -11.539 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.693 -9.229 -10.211 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.080 -10.177 -10.710 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.519 -11.985 -9.204 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.907 -11.357 -8.927 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.657 -9.653 -7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.221 -9.533 -8.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.171 -10.628 -6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.973 -11.494 -7.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.410 -11.953 -6.751 1.00 0.00 H new ATOM 134 N ASP A 9 -6.374 -12.396 -11.693 1.00 0.00 N ATOM 135 CA ASP A 9 -7.510 -13.301 -11.570 1.00 0.00 C ATOM 136 C ASP A 9 -7.633 -13.810 -10.138 1.00 0.00 C ATOM 137 O ASP A 9 -8.732 -13.883 -9.588 1.00 0.00 O ATOM 138 CB ASP A 9 -7.340 -14.484 -12.524 1.00 0.00 C ATOM 139 CG ASP A 9 -5.987 -15.148 -12.295 1.00 0.00 C ATOM 140 OD1 ASP A 9 -5.133 -14.515 -11.696 1.00 0.00 O ATOM 141 OD2 ASP A 9 -5.824 -16.280 -12.721 1.00 0.00 O ATOM 0 H ASP A 9 -5.795 -12.326 -10.856 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.418 -12.756 -11.829 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.140 -15.207 -12.366 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.417 -14.143 -13.556 1.00 0.00 H new ATOM 146 N TYR A 10 -6.500 -14.159 -9.538 1.00 0.00 N ATOM 147 CA TYR A 10 -6.497 -14.657 -8.166 1.00 0.00 C ATOM 148 C TYR A 10 -5.296 -14.114 -7.396 1.00 0.00 C ATOM 149 O TYR A 10 -4.352 -13.594 -7.989 1.00 0.00 O ATOM 150 CB TYR A 10 -6.458 -16.186 -8.162 1.00 0.00 C ATOM 151 CG TYR A 10 -7.812 -16.725 -8.555 1.00 0.00 C ATOM 152 CD1 TYR A 10 -8.129 -16.898 -9.906 1.00 0.00 C ATOM 153 CD2 TYR A 10 -8.748 -17.055 -7.570 1.00 0.00 C ATOM 154 CE1 TYR A 10 -9.382 -17.401 -10.274 1.00 0.00 C ATOM 155 CE2 TYR A 10 -10.003 -17.557 -7.935 1.00 0.00 C ATOM 156 CZ TYR A 10 -10.319 -17.730 -9.288 1.00 0.00 C ATOM 157 OH TYR A 10 -11.557 -18.226 -9.650 1.00 0.00 O ATOM 0 H TYR A 10 -5.580 -14.107 -9.975 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.410 -14.316 -7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.697 -16.543 -8.856 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.183 -16.551 -7.172 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.406 -16.643 -10.666 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.503 -16.923 -6.527 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.626 -17.535 -11.318 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.726 -17.810 -7.174 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.086 -18.404 -8.845 1.00 0.00 H new ATOM 167 N GLY A 11 -5.337 -14.243 -6.071 1.00 0.00 N ATOM 168 CA GLY A 11 -4.241 -13.762 -5.233 1.00 0.00 C ATOM 169 C GLY A 11 -4.625 -12.477 -4.504 1.00 0.00 C ATOM 170 O GLY A 11 -5.801 -12.236 -4.231 1.00 0.00 O ATOM 0 H GLY A 11 -6.108 -14.672 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.972 -14.529 -4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.360 -13.584 -5.849 1.00 0.00 H new ATOM 174 N ARG A 12 -3.622 -11.659 -4.190 1.00 0.00 N ATOM 175 CA ARG A 12 -3.856 -10.399 -3.485 1.00 0.00 C ATOM 176 C ARG A 12 -5.147 -9.739 -3.958 1.00 0.00 C ATOM 177 O ARG A 12 -5.376 -9.589 -5.157 1.00 0.00 O ATOM 178 CB ARG A 12 -2.682 -9.444 -3.716 1.00 0.00 C ATOM 179 CG ARG A 12 -2.532 -9.168 -5.212 1.00 0.00 C ATOM 180 CD ARG A 12 -3.063 -7.769 -5.530 1.00 0.00 C ATOM 181 NE ARG A 12 -3.181 -7.589 -6.973 1.00 0.00 N ATOM 182 CZ ARG A 12 -3.169 -6.375 -7.517 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.278 -6.239 -8.811 1.00 0.00 N ATOM 184 NH2 ARG A 12 -3.049 -5.321 -6.757 1.00 0.00 N ATOM 0 H ARG A 12 -2.644 -11.844 -4.411 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.947 -10.619 -2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.848 -8.510 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.763 -9.879 -3.322 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.485 -9.246 -5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.079 -9.915 -5.787 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.035 -7.625 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.393 -7.015 -5.116 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.274 -8.407 -7.575 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.372 -7.063 -9.404 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.269 -5.308 -9.229 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.964 -5.428 -5.746 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.040 -4.390 -7.174 1.00 0.00 H new ATOM 198 N CYS A 13 -5.987 -9.348 -3.005 1.00 0.00 N ATOM 199 CA CYS A 13 -7.255 -8.704 -3.334 1.00 0.00 C ATOM 200 C CYS A 13 -7.792 -7.934 -2.135 1.00 0.00 C ATOM 201 O CYS A 13 -7.437 -8.221 -0.992 1.00 0.00 O ATOM 202 CB CYS A 13 -8.278 -9.756 -3.764 1.00 0.00 C ATOM 203 SG CYS A 13 -9.952 -9.114 -3.511 1.00 0.00 S ATOM 0 H CYS A 13 -5.815 -9.464 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.084 -8.006 -4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.131 -10.013 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.138 -10.671 -3.189 1.00 0.00 H new ATOM 208 N LYS A 14 -8.651 -6.957 -2.402 1.00 0.00 N ATOM 209 CA LYS A 14 -9.230 -6.157 -1.332 1.00 0.00 C ATOM 210 C LYS A 14 -10.546 -5.538 -1.785 1.00 0.00 C ATOM 211 O LYS A 14 -10.558 -4.629 -2.616 1.00 0.00 O ATOM 212 CB LYS A 14 -8.253 -5.054 -0.918 1.00 0.00 C ATOM 213 CG LYS A 14 -8.318 -4.851 0.597 1.00 0.00 C ATOM 214 CD LYS A 14 -7.515 -3.605 0.978 1.00 0.00 C ATOM 215 CE LYS A 14 -6.841 -3.825 2.333 1.00 0.00 C ATOM 216 NZ LYS A 14 -7.818 -4.431 3.281 1.00 0.00 N ATOM 0 H LYS A 14 -8.959 -6.702 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.423 -6.805 -0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.239 -5.322 -1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.500 -4.124 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.354 -4.741 0.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.918 -5.726 1.110 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.764 -3.397 0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.172 -2.736 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.976 -4.478 2.219 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.475 -2.877 2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.613 -4.105 4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.782 -4.144 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.742 -5.468 3.242 1.00 0.00 H new ATOM 230 N TRP A 15 -11.648 -6.042 -1.240 1.00 0.00 N ATOM 231 CA TRP A 15 -12.968 -5.538 -1.601 1.00 0.00 C ATOM 232 C TRP A 15 -12.999 -4.018 -1.531 1.00 0.00 C ATOM 233 O TRP A 15 -13.776 -3.367 -2.229 1.00 0.00 O ATOM 234 CB TRP A 15 -14.023 -6.113 -0.657 1.00 0.00 C ATOM 235 CG TRP A 15 -14.579 -7.372 -1.236 1.00 0.00 C ATOM 236 CD1 TRP A 15 -14.296 -8.618 -0.795 1.00 0.00 C ATOM 237 CD2 TRP A 15 -15.502 -7.530 -2.351 1.00 0.00 C ATOM 238 NE1 TRP A 15 -14.989 -9.533 -1.568 1.00 0.00 N ATOM 239 CE2 TRP A 15 -15.746 -8.912 -2.540 1.00 0.00 C ATOM 240 CE3 TRP A 15 -16.145 -6.620 -3.207 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -16.599 -9.372 -3.543 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -17.004 -7.080 -4.218 1.00 0.00 C ATOM 243 CH2 TRP A 15 -17.231 -8.453 -4.385 1.00 0.00 C ATOM 0 H TRP A 15 -11.654 -6.794 -0.551 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.186 -5.848 -2.623 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -13.582 -6.313 0.319 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.822 -5.388 -0.503 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -13.637 -8.860 0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -14.945 -10.543 -1.435 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -15.977 -5.560 -3.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -16.770 -10.431 -3.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -17.493 -6.372 -4.871 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -17.894 -8.800 -5.164 1.00 0.00 H new ATOM 254 N GLY A 16 -12.147 -3.463 -0.681 1.00 0.00 N ATOM 255 CA GLY A 16 -12.076 -2.017 -0.520 1.00 0.00 C ATOM 256 C GLY A 16 -11.119 -1.405 -1.537 1.00 0.00 C ATOM 257 O GLY A 16 -11.310 -0.275 -1.982 1.00 0.00 O ATOM 0 H GLY A 16 -11.498 -3.988 -0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.069 -1.584 -0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.744 -1.775 0.490 1.00 0.00 H new ATOM 261 N GLY A 17 -10.089 -2.163 -1.899 1.00 0.00 N ATOM 262 CA GLY A 17 -9.105 -1.685 -2.865 1.00 0.00 C ATOM 263 C GLY A 17 -9.434 -2.178 -4.272 1.00 0.00 C ATOM 264 O GLY A 17 -10.343 -1.663 -4.922 1.00 0.00 O ATOM 0 H GLY A 17 -9.914 -3.102 -1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.080 -0.595 -2.854 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.112 -2.030 -2.578 1.00 0.00 H new ATOM 268 N THR A 18 -8.685 -3.173 -4.739 1.00 0.00 N ATOM 269 CA THR A 18 -8.909 -3.719 -6.077 1.00 0.00 C ATOM 270 C THR A 18 -9.916 -4.879 -6.026 1.00 0.00 C ATOM 271 O THR A 18 -9.916 -5.653 -5.067 1.00 0.00 O ATOM 272 CB THR A 18 -7.586 -4.220 -6.665 1.00 0.00 C ATOM 273 OG1 THR A 18 -7.345 -5.549 -6.223 1.00 0.00 O ATOM 274 CG2 THR A 18 -6.443 -3.312 -6.207 1.00 0.00 C ATOM 0 H THR A 18 -7.926 -3.614 -4.219 1.00 0.00 H new ATOM 0 HA THR A 18 -9.313 -2.927 -6.708 1.00 0.00 H new ATOM 0 HB THR A 18 -7.644 -4.204 -7.753 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.500 -5.871 -6.600 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.503 -3.671 -6.627 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.628 -2.294 -6.549 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.383 -3.324 -5.119 1.00 0.00 H new ATOM 282 N PRO A 19 -10.763 -5.021 -7.030 1.00 0.00 N ATOM 283 CA PRO A 19 -11.776 -6.120 -7.071 1.00 0.00 C ATOM 284 C PRO A 19 -11.130 -7.484 -7.314 1.00 0.00 C ATOM 285 O PRO A 19 -9.931 -7.661 -7.098 1.00 0.00 O ATOM 286 CB PRO A 19 -12.693 -5.724 -8.237 1.00 0.00 C ATOM 287 CG PRO A 19 -11.847 -4.884 -9.132 1.00 0.00 C ATOM 288 CD PRO A 19 -10.850 -4.162 -8.228 1.00 0.00 C ATOM 0 HA PRO A 19 -12.309 -6.227 -6.126 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.067 -6.604 -8.760 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -13.563 -5.170 -7.883 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -11.329 -5.500 -9.868 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -12.457 -4.170 -9.686 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.879 -4.053 -8.712 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.194 -3.159 -7.975 1.00 0.00 H new ATOM 296 N CYS A 20 -11.933 -8.441 -7.762 1.00 0.00 N ATOM 297 CA CYS A 20 -11.438 -9.786 -8.034 1.00 0.00 C ATOM 298 C CYS A 20 -12.408 -10.521 -8.952 1.00 0.00 C ATOM 299 O CYS A 20 -13.343 -11.172 -8.486 1.00 0.00 O ATOM 300 CB CYS A 20 -11.286 -10.558 -6.722 1.00 0.00 C ATOM 301 SG CYS A 20 -10.295 -12.043 -7.006 1.00 0.00 S ATOM 0 H CYS A 20 -12.928 -8.312 -7.945 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.467 -9.714 -8.524 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.809 -9.928 -5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.267 -10.832 -6.333 1.00 0.00 H new ATOM 306 N CYS A 21 -12.190 -10.405 -10.261 1.00 0.00 N ATOM 307 CA CYS A 21 -13.074 -11.061 -11.223 1.00 0.00 C ATOM 308 C CYS A 21 -13.275 -12.529 -10.861 1.00 0.00 C ATOM 309 O CYS A 21 -14.269 -12.891 -10.230 1.00 0.00 O ATOM 310 CB CYS A 21 -12.505 -10.960 -12.637 1.00 0.00 C ATOM 311 SG CYS A 21 -13.348 -9.632 -13.531 1.00 0.00 S ATOM 0 H CYS A 21 -11.424 -9.873 -10.674 1.00 0.00 H new ATOM 0 HA CYS A 21 -14.037 -10.551 -11.188 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.434 -10.763 -12.596 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.635 -11.906 -13.162 1.00 0.00 H new ATOM 316 N ARG A 22 -12.332 -13.373 -11.266 1.00 0.00 N ATOM 317 CA ARG A 22 -12.428 -14.797 -10.977 1.00 0.00 C ATOM 318 C ARG A 22 -12.020 -15.076 -9.535 1.00 0.00 C ATOM 319 O ARG A 22 -10.834 -15.112 -9.211 1.00 0.00 O ATOM 320 CB ARG A 22 -11.523 -15.578 -11.930 1.00 0.00 C ATOM 321 CG ARG A 22 -11.768 -15.105 -13.364 1.00 0.00 C ATOM 322 CD ARG A 22 -10.583 -14.257 -13.830 1.00 0.00 C ATOM 323 NE ARG A 22 -10.921 -13.547 -15.057 1.00 0.00 N ATOM 324 CZ ARG A 22 -11.011 -14.189 -16.216 1.00 0.00 C ATOM 325 NH1 ARG A 22 -11.306 -13.533 -17.304 1.00 0.00 N ATOM 326 NH2 ARG A 22 -10.803 -15.476 -16.266 1.00 0.00 N ATOM 0 H ARG A 22 -11.501 -13.099 -11.790 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.462 -15.114 -11.116 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.477 -15.430 -11.660 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.725 -16.646 -11.848 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.897 -15.963 -14.024 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.688 -14.523 -13.414 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.309 -13.544 -13.053 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.715 -14.894 -13.998 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.091 -12.542 -15.025 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.468 -12.527 -17.265 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.375 -14.026 -18.194 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.571 -15.989 -15.415 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.872 -15.970 -17.156 1.00 0.00 H new ATOM 340 N GLY A 23 -13.016 -15.267 -8.676 1.00 0.00 N ATOM 341 CA GLY A 23 -12.759 -15.537 -7.266 1.00 0.00 C ATOM 342 C GLY A 23 -13.237 -14.380 -6.397 1.00 0.00 C ATOM 343 O GLY A 23 -12.728 -13.263 -6.501 1.00 0.00 O ATOM 0 H GLY A 23 -14.004 -15.240 -8.930 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.266 -16.455 -6.969 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.692 -15.698 -7.111 1.00 0.00 H new ATOM 347 N ARG A 24 -14.217 -14.656 -5.542 1.00 0.00 N ATOM 348 CA ARG A 24 -14.760 -13.635 -4.654 1.00 0.00 C ATOM 349 C ARG A 24 -14.380 -13.933 -3.208 1.00 0.00 C ATOM 350 O ARG A 24 -14.812 -13.239 -2.287 1.00 0.00 O ATOM 351 CB ARG A 24 -16.284 -13.585 -4.786 1.00 0.00 C ATOM 352 CG ARG A 24 -16.892 -14.861 -4.201 1.00 0.00 C ATOM 353 CD ARG A 24 -18.299 -15.062 -4.768 1.00 0.00 C ATOM 354 NE ARG A 24 -18.871 -13.781 -5.166 1.00 0.00 N ATOM 355 CZ ARG A 24 -19.295 -12.906 -4.260 1.00 0.00 C ATOM 356 NH1 ARG A 24 -19.805 -11.767 -4.641 1.00 0.00 N ATOM 357 NH2 ARG A 24 -19.203 -13.187 -2.989 1.00 0.00 N ATOM 0 H ARG A 24 -14.650 -15.575 -5.446 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.341 -12.669 -4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.676 -12.711 -4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.565 -13.484 -5.834 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.265 -15.719 -4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.933 -14.792 -3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -18.260 -15.733 -5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -18.935 -15.536 -4.021 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.947 -13.553 -6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.878 -11.548 -5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -20.130 -11.096 -3.945 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.806 -14.078 -2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.528 -12.516 -2.293 1.00 0.00 H new ATOM 371 N GLY A 25 -13.568 -14.968 -3.016 1.00 0.00 N ATOM 372 CA GLY A 25 -13.137 -15.347 -1.677 1.00 0.00 C ATOM 373 C GLY A 25 -12.091 -14.372 -1.146 1.00 0.00 C ATOM 374 O GLY A 25 -11.114 -14.778 -0.519 1.00 0.00 O ATOM 0 H GLY A 25 -13.198 -15.554 -3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.996 -15.366 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.724 -16.356 -1.695 1.00 0.00 H new ATOM 378 N CYS A 26 -12.305 -13.084 -1.401 1.00 0.00 N ATOM 379 CA CYS A 26 -11.374 -12.061 -0.940 1.00 0.00 C ATOM 380 C CYS A 26 -11.478 -11.894 0.570 1.00 0.00 C ATOM 381 O CYS A 26 -12.250 -11.071 1.061 1.00 0.00 O ATOM 382 CB CYS A 26 -11.679 -10.726 -1.622 1.00 0.00 C ATOM 383 SG CYS A 26 -11.094 -10.770 -3.335 1.00 0.00 S ATOM 0 H CYS A 26 -13.108 -12.727 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 26 -10.362 -12.374 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.751 -10.531 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.195 -9.912 -1.083 1.00 0.00 H new ATOM 388 N ILE A 27 -10.691 -12.682 1.294 1.00 0.00 N ATOM 389 CA ILE A 27 -10.691 -12.622 2.749 1.00 0.00 C ATOM 390 C ILE A 27 -9.339 -12.151 3.264 1.00 0.00 C ATOM 391 O ILE A 27 -8.325 -12.279 2.578 1.00 0.00 O ATOM 392 CB ILE A 27 -11.004 -13.995 3.328 1.00 0.00 C ATOM 393 CG1 ILE A 27 -10.918 -13.933 4.854 1.00 0.00 C ATOM 394 CG2 ILE A 27 -9.988 -14.998 2.801 1.00 0.00 C ATOM 395 CD1 ILE A 27 -11.647 -15.134 5.458 1.00 0.00 C ATOM 0 H ILE A 27 -10.047 -13.367 0.898 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.456 -11.912 3.063 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.008 -14.301 3.035 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.875 -13.932 5.170 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.362 -13.006 5.216 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.204 -15.985 3.211 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -10.045 -15.036 1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.986 -14.692 3.101 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.585 -15.088 6.545 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.693 -15.115 5.153 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.183 -16.056 5.106 1.00 0.00 H new ATOM 407 N CYS A 28 -9.334 -11.605 4.472 1.00 0.00 N ATOM 408 CA CYS A 28 -8.103 -11.111 5.073 1.00 0.00 C ATOM 409 C CYS A 28 -8.022 -11.504 6.543 1.00 0.00 C ATOM 410 O CYS A 28 -8.852 -12.265 7.040 1.00 0.00 O ATOM 411 CB CYS A 28 -8.043 -9.587 4.953 1.00 0.00 C ATOM 412 SG CYS A 28 -6.338 -9.072 4.640 1.00 0.00 S ATOM 0 H CYS A 28 -10.165 -11.493 5.053 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.261 -11.557 4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.690 -9.250 4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.411 -9.125 5.869 1.00 0.00 H new ATOM 417 N SER A 29 -7.016 -10.975 7.233 1.00 0.00 N ATOM 418 CA SER A 29 -6.833 -11.273 8.649 1.00 0.00 C ATOM 419 C SER A 29 -7.407 -10.152 9.511 1.00 0.00 C ATOM 420 O SER A 29 -7.613 -9.036 9.037 1.00 0.00 O ATOM 421 CB SER A 29 -5.346 -11.441 8.958 1.00 0.00 C ATOM 422 OG SER A 29 -5.106 -11.095 10.316 1.00 0.00 O ATOM 0 H SER A 29 -6.320 -10.343 6.838 1.00 0.00 H new ATOM 0 HA SER A 29 -7.360 -12.199 8.877 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.038 -12.470 8.773 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.752 -10.808 8.299 1.00 0.00 H new ATOM 0 HG SER A 29 -4.193 -11.353 10.563 1.00 0.00 H new ATOM 428 N ILE A 30 -7.661 -10.459 10.780 1.00 0.00 N ATOM 429 CA ILE A 30 -8.210 -9.473 11.699 1.00 0.00 C ATOM 430 C ILE A 30 -7.527 -8.122 11.502 1.00 0.00 C ATOM 431 O ILE A 30 -8.097 -7.076 11.815 1.00 0.00 O ATOM 432 CB ILE A 30 -8.021 -9.964 13.139 1.00 0.00 C ATOM 433 CG1 ILE A 30 -8.478 -8.894 14.137 1.00 0.00 C ATOM 434 CG2 ILE A 30 -6.547 -10.286 13.383 1.00 0.00 C ATOM 435 CD1 ILE A 30 -9.929 -8.515 13.850 1.00 0.00 C ATOM 0 H ILE A 30 -7.496 -11.378 11.191 1.00 0.00 H new ATOM 0 HA ILE A 30 -9.274 -9.346 11.498 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.624 -10.861 13.282 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.384 -9.269 15.156 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.839 -8.014 14.061 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -6.415 -10.635 14.407 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -6.225 -11.064 12.691 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.948 -9.389 13.225 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -10.254 -7.754 14.560 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -10.009 -8.123 12.836 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -10.562 -9.397 13.949 1.00 0.00 H new ATOM 447 N MET A 31 -6.304 -8.152 10.980 1.00 0.00 N ATOM 448 CA MET A 31 -5.551 -6.927 10.745 1.00 0.00 C ATOM 449 C MET A 31 -5.984 -6.277 9.437 1.00 0.00 C ATOM 450 O MET A 31 -6.234 -5.072 9.383 1.00 0.00 O ATOM 451 CB MET A 31 -4.053 -7.238 10.695 1.00 0.00 C ATOM 452 CG MET A 31 -3.717 -8.304 11.740 1.00 0.00 C ATOM 453 SD MET A 31 -1.948 -8.246 12.118 1.00 0.00 S ATOM 454 CE MET A 31 -1.575 -9.972 11.719 1.00 0.00 C ATOM 0 H MET A 31 -5.816 -9.007 10.713 1.00 0.00 H new ATOM 0 HA MET A 31 -5.750 -6.235 11.563 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.777 -7.589 9.701 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.476 -6.333 10.885 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.299 -8.136 12.646 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.987 -9.292 11.367 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.514 -10.162 11.884 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.165 -10.629 12.358 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.821 -10.165 10.675 1.00 0.00 H new ATOM 464 N GLY A 32 -6.070 -7.082 8.384 1.00 0.00 N ATOM 465 CA GLY A 32 -6.474 -6.574 7.078 1.00 0.00 C ATOM 466 C GLY A 32 -5.256 -6.282 6.210 1.00 0.00 C ATOM 467 O GLY A 32 -5.132 -5.195 5.645 1.00 0.00 O ATOM 0 H GLY A 32 -5.867 -8.081 8.408 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.114 -7.303 6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.063 -5.666 7.203 1.00 0.00 H new ATOM 471 N THR A 33 -4.359 -7.259 6.111 1.00 0.00 N ATOM 472 CA THR A 33 -3.149 -7.100 5.312 1.00 0.00 C ATOM 473 C THR A 33 -2.952 -8.298 4.390 1.00 0.00 C ATOM 474 O THR A 33 -2.724 -8.139 3.191 1.00 0.00 O ATOM 475 CB THR A 33 -1.932 -6.957 6.233 1.00 0.00 C ATOM 476 OG1 THR A 33 -0.761 -6.804 5.444 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.800 -8.205 7.109 1.00 0.00 C ATOM 0 H THR A 33 -4.447 -8.165 6.572 1.00 0.00 H new ATOM 0 HA THR A 33 -3.254 -6.202 4.703 1.00 0.00 H new ATOM 0 HB THR A 33 -2.060 -6.082 6.871 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.019 -6.711 6.030 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.934 -8.101 7.763 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.699 -8.322 7.714 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.673 -9.083 6.475 1.00 0.00 H new ATOM 485 N ASN A 34 -3.043 -9.496 4.956 1.00 0.00 N ATOM 486 CA ASN A 34 -2.875 -10.716 4.175 1.00 0.00 C ATOM 487 C ASN A 34 -4.132 -11.007 3.366 1.00 0.00 C ATOM 488 O ASN A 34 -4.623 -12.136 3.346 1.00 0.00 O ATOM 489 CB ASN A 34 -2.579 -11.893 5.105 1.00 0.00 C ATOM 490 CG ASN A 34 -1.189 -11.742 5.710 1.00 0.00 C ATOM 491 OD1 ASN A 34 -0.194 -11.712 4.985 1.00 0.00 O ATOM 492 ND2 ASN A 34 -1.058 -11.643 7.006 1.00 0.00 N ATOM 0 H ASN A 34 -3.231 -9.649 5.947 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.039 -10.577 3.489 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.326 -11.938 5.897 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -2.644 -12.830 4.552 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.131 -11.541 7.419 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.883 -11.668 7.605 1.00 0.00 H new ATOM 499 N CYS A 35 -4.657 -9.980 2.707 1.00 0.00 N ATOM 500 CA CYS A 35 -5.866 -10.137 1.908 1.00 0.00 C ATOM 501 C CYS A 35 -5.555 -10.847 0.595 1.00 0.00 C ATOM 502 O CYS A 35 -4.740 -10.378 -0.199 1.00 0.00 O ATOM 503 CB CYS A 35 -6.489 -8.771 1.616 1.00 0.00 C ATOM 504 SG CYS A 35 -6.480 -7.752 3.116 1.00 0.00 S ATOM 0 H CYS A 35 -4.268 -9.037 2.710 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.573 -10.741 2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.933 -8.271 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.511 -8.897 1.258 1.00 0.00 H new ATOM 509 N GLU A 36 -6.212 -11.981 0.374 1.00 0.00 N ATOM 510 CA GLU A 36 -6.001 -12.751 -0.846 1.00 0.00 C ATOM 511 C GLU A 36 -7.327 -13.215 -1.435 1.00 0.00 C ATOM 512 O GLU A 36 -8.322 -13.350 -0.722 1.00 0.00 O ATOM 513 CB GLU A 36 -5.135 -13.971 -0.549 1.00 0.00 C ATOM 514 CG GLU A 36 -3.661 -13.556 -0.505 1.00 0.00 C ATOM 515 CD GLU A 36 -2.801 -14.728 -0.044 1.00 0.00 C ATOM 516 OE1 GLU A 36 -3.194 -15.389 0.904 1.00 0.00 O ATOM 517 OE2 GLU A 36 -1.762 -14.947 -0.644 1.00 0.00 O ATOM 0 H GLU A 36 -6.891 -12.385 1.019 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.500 -12.106 -1.568 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.427 -14.414 0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.286 -14.732 -1.314 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.339 -13.224 -1.492 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.533 -12.712 0.173 1.00 0.00 H new ATOM 524 N CYS A 37 -7.324 -13.467 -2.740 1.00 0.00 N ATOM 525 CA CYS A 37 -8.521 -13.927 -3.433 1.00 0.00 C ATOM 526 C CYS A 37 -8.479 -15.438 -3.611 1.00 0.00 C ATOM 527 O CYS A 37 -7.620 -15.961 -4.326 1.00 0.00 O ATOM 528 CB CYS A 37 -8.617 -13.268 -4.807 1.00 0.00 C ATOM 529 SG CYS A 37 -10.357 -13.015 -5.236 1.00 0.00 S ATOM 0 H CYS A 37 -6.505 -13.360 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.390 -13.655 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.090 -12.314 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.134 -13.894 -5.557 1.00 0.00 H new ATOM 534 N LYS A 38 -9.410 -16.129 -2.957 1.00 0.00 N ATOM 535 CA LYS A 38 -9.476 -17.583 -3.045 1.00 0.00 C ATOM 536 C LYS A 38 -10.759 -18.022 -3.769 1.00 0.00 C ATOM 537 O LYS A 38 -11.796 -17.365 -3.648 1.00 0.00 O ATOM 538 CB LYS A 38 -9.457 -18.182 -1.634 1.00 0.00 C ATOM 539 CG LYS A 38 -8.136 -17.826 -0.943 1.00 0.00 C ATOM 540 CD LYS A 38 -7.909 -18.767 0.242 1.00 0.00 C ATOM 541 CE LYS A 38 -9.048 -18.609 1.253 1.00 0.00 C ATOM 542 NZ LYS A 38 -8.524 -18.833 2.630 1.00 0.00 N ATOM 0 H LYS A 38 -10.125 -15.707 -2.364 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.615 -17.939 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.297 -17.800 -1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.572 -19.265 -1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.310 -17.908 -1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.160 -16.792 -0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.859 -19.799 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.954 -18.544 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.482 -17.612 1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.844 -19.321 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.297 -18.726 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.130 -19.793 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.779 -18.137 2.836 1.00 0.00 H new ATOM 556 N PRO A 39 -10.716 -19.111 -4.510 1.00 0.00 N ATOM 557 CA PRO A 39 -11.911 -19.626 -5.247 1.00 0.00 C ATOM 558 C PRO A 39 -12.966 -20.202 -4.303 1.00 0.00 C ATOM 559 O PRO A 39 -12.947 -19.939 -3.101 1.00 0.00 O ATOM 560 CB PRO A 39 -11.334 -20.718 -6.155 1.00 0.00 C ATOM 561 CG PRO A 39 -10.092 -21.179 -5.472 1.00 0.00 C ATOM 562 CD PRO A 39 -9.536 -19.969 -4.729 1.00 0.00 C ATOM 0 HA PRO A 39 -12.425 -18.837 -5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.041 -21.538 -6.282 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.115 -20.328 -7.149 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -10.308 -21.994 -4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -9.369 -21.557 -6.194 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -9.072 -20.258 -3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -8.773 -19.457 -5.315 1.00 0.00 H new