USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 211 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 353 CYS SG : rot -166:sc= -0.854 USER MOD Set 1.2: A 358 CYS SG : rot 160:sc= 0.0511 USER MOD Set 1.3: A 371 HIS : no HE2:sc= -0.519 K(o=-1.1,f=-2.4) USER MOD Set 1.4: A 375 HIS : no HE2:sc= 0.209 K(o=-1.1,f=-3) USER MOD Single : A 349 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 354 THR OG1 : rot 180:sc= 0 USER MOD Single : A 363 SER OG : rot 180:sc= -0.314 USER MOD Single : A 365 SER OG : rot 180:sc= -0.153 USER MOD Single : A 369 SER OG : rot 180:sc= 0 USER MOD Single : A 374 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 349 10.506 2.616 1.658 1.00 0.00 N ATOM 103 CA LYS A 349 9.297 1.990 1.138 1.00 0.00 C ATOM 104 C LYS A 349 8.695 2.822 0.009 1.00 0.00 C ATOM 105 O LYS A 349 7.909 3.742 0.235 1.00 0.00 O ATOM 106 CB LYS A 349 8.269 1.810 2.257 1.00 0.00 C ATOM 107 CG LYS A 349 8.828 1.127 3.493 1.00 0.00 C ATOM 108 CD LYS A 349 7.855 1.197 4.658 1.00 0.00 C ATOM 109 CE LYS A 349 8.510 0.761 5.959 1.00 0.00 C ATOM 110 NZ LYS A 349 7.528 0.679 7.075 1.00 0.00 N ATOM 0 HA LYS A 349 9.567 1.012 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 349 7.876 2.787 2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 349 7.430 1.226 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 349 9.049 0.084 3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 349 9.769 1.598 3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 349 7.482 2.216 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 349 6.994 0.562 4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 349 8.983 -0.211 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 349 9.300 1.465 6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 349 8.014 0.379 7.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 349 7.095 1.612 7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 349 6.788 -0.011 6.836 1.00 0.00 H new ATOM 124 N PRO A 350 9.071 2.491 -1.235 1.00 0.00 N ATOM 125 CA PRO A 350 8.578 3.194 -2.424 1.00 0.00 C ATOM 126 C PRO A 350 7.102 2.919 -2.690 1.00 0.00 C ATOM 127 O PRO A 350 6.386 3.772 -3.216 1.00 0.00 O ATOM 128 CB PRO A 350 9.441 2.628 -3.554 1.00 0.00 C ATOM 129 CG PRO A 350 9.863 1.283 -3.071 1.00 0.00 C ATOM 130 CD PRO A 350 10.004 1.405 -1.579 1.00 0.00 C ATOM 0 HA PRO A 350 8.649 4.276 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 350 8.878 2.556 -4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 350 10.302 3.266 -3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 350 9.125 0.525 -3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 350 10.805 0.982 -3.529 1.00 0.00 H new ATOM 0 HD2 PRO A 350 9.742 0.475 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 350 11.027 1.648 -1.291 1.00 0.00 H new ATOM 138 N PHE A 351 6.653 1.723 -2.324 1.00 0.00 N ATOM 139 CA PHE A 351 5.261 1.335 -2.524 1.00 0.00 C ATOM 140 C PHE A 351 4.347 2.063 -1.543 1.00 0.00 C ATOM 141 O PHE A 351 4.285 1.718 -0.364 1.00 0.00 O ATOM 142 CB PHE A 351 5.103 -0.178 -2.360 1.00 0.00 C ATOM 143 CG PHE A 351 5.904 -0.975 -3.349 1.00 0.00 C ATOM 144 CD1 PHE A 351 5.402 -1.241 -4.613 1.00 0.00 C ATOM 145 CD2 PHE A 351 7.158 -1.459 -3.015 1.00 0.00 C ATOM 146 CE1 PHE A 351 6.137 -1.975 -5.526 1.00 0.00 C ATOM 147 CE2 PHE A 351 7.898 -2.193 -3.923 1.00 0.00 C ATOM 148 CZ PHE A 351 7.386 -2.452 -5.180 1.00 0.00 C ATOM 0 H PHE A 351 7.232 1.006 -1.888 1.00 0.00 H new ATOM 0 HA PHE A 351 4.973 1.616 -3.537 1.00 0.00 H new ATOM 0 HB2 PHE A 351 5.403 -0.459 -1.351 1.00 0.00 H new ATOM 0 HB3 PHE A 351 4.050 -0.439 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 351 4.425 -0.871 -4.888 1.00 0.00 H new ATOM 0 HD2 PHE A 351 7.562 -1.261 -2.033 1.00 0.00 H new ATOM 0 HE1 PHE A 351 5.735 -2.175 -6.508 1.00 0.00 H new ATOM 0 HE2 PHE A 351 8.875 -2.564 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 351 7.962 -3.026 -5.891 1.00 0.00 H new ATOM 158 N ALA A 352 3.640 3.073 -2.040 1.00 0.00 N ATOM 159 CA ALA A 352 2.728 3.849 -1.209 1.00 0.00 C ATOM 160 C ALA A 352 1.277 3.602 -1.608 1.00 0.00 C ATOM 161 O ALA A 352 0.956 3.508 -2.793 1.00 0.00 O ATOM 162 CB ALA A 352 3.059 5.331 -1.304 1.00 0.00 C ATOM 0 H ALA A 352 3.682 3.373 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 352 2.853 3.526 -0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 352 2.370 5.899 -0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 352 4.081 5.498 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 352 2.964 5.659 -2.339 1.00 0.00 H new ATOM 168 N CYS A 353 0.404 3.498 -0.611 1.00 0.00 N ATOM 169 CA CYS A 353 -1.013 3.262 -0.857 1.00 0.00 C ATOM 170 C CYS A 353 -1.611 4.376 -1.712 1.00 0.00 C ATOM 171 O CYS A 353 -1.184 5.529 -1.636 1.00 0.00 O ATOM 172 CB CYS A 353 -1.772 3.157 0.467 1.00 0.00 C ATOM 173 SG CYS A 353 -3.576 2.993 0.280 1.00 0.00 S ATOM 0 H CYS A 353 0.654 3.574 0.375 1.00 0.00 H new ATOM 0 HA CYS A 353 -1.109 2.321 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 353 -1.396 2.298 1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 353 -1.559 4.042 1.067 1.00 0.00 H new ATOM 0 HG CYS A 353 -4.153 3.213 1.424 1.00 0.00 H new ATOM 178 N THR A 354 -2.601 4.024 -2.525 1.00 0.00 N ATOM 179 CA THR A 354 -3.257 4.992 -3.395 1.00 0.00 C ATOM 180 C THR A 354 -4.490 5.588 -2.723 1.00 0.00 C ATOM 181 O THR A 354 -4.842 6.743 -2.964 1.00 0.00 O ATOM 182 CB THR A 354 -3.674 4.354 -4.733 1.00 0.00 C ATOM 183 OG1 THR A 354 -2.546 3.718 -5.345 1.00 0.00 O ATOM 184 CG2 THR A 354 -4.246 5.401 -5.677 1.00 0.00 C ATOM 0 H THR A 354 -2.967 3.075 -2.599 1.00 0.00 H new ATOM 0 HA THR A 354 -2.533 5.784 -3.589 1.00 0.00 H new ATOM 0 HB THR A 354 -4.445 3.610 -4.531 1.00 0.00 H new ATOM 0 HG1 THR A 354 -2.820 3.313 -6.194 1.00 0.00 H new ATOM 0 HG21 THR A 354 -4.533 4.927 -6.615 1.00 0.00 H new ATOM 0 HG22 THR A 354 -5.122 5.863 -5.221 1.00 0.00 H new ATOM 0 HG23 THR A 354 -3.493 6.165 -5.872 1.00 0.00 H new ATOM 192 N TRP A 355 -5.140 4.793 -1.881 1.00 0.00 N ATOM 193 CA TRP A 355 -6.334 5.244 -1.174 1.00 0.00 C ATOM 194 C TRP A 355 -6.116 6.623 -0.561 1.00 0.00 C ATOM 195 O TRP A 355 -5.048 6.931 -0.032 1.00 0.00 O ATOM 196 CB TRP A 355 -6.714 4.241 -0.083 1.00 0.00 C ATOM 197 CG TRP A 355 -7.984 4.593 0.631 1.00 0.00 C ATOM 198 CD1 TRP A 355 -8.109 5.363 1.751 1.00 0.00 C ATOM 199 CD2 TRP A 355 -9.309 4.185 0.272 1.00 0.00 C ATOM 200 NE1 TRP A 355 -9.431 5.459 2.111 1.00 0.00 N ATOM 201 CE2 TRP A 355 -10.188 4.746 1.220 1.00 0.00 C ATOM 202 CE3 TRP A 355 -9.839 3.403 -0.758 1.00 0.00 C ATOM 203 CZ2 TRP A 355 -11.565 4.547 1.166 1.00 0.00 C ATOM 204 CZ3 TRP A 355 -11.205 3.206 -0.809 1.00 0.00 C ATOM 205 CH2 TRP A 355 -12.056 3.776 0.147 1.00 0.00 C ATOM 0 H TRP A 355 -4.861 3.834 -1.671 1.00 0.00 H new ATOM 0 HA TRP A 355 -7.149 5.313 -1.895 1.00 0.00 H new ATOM 0 HB2 TRP A 355 -6.819 3.252 -0.529 1.00 0.00 H new ATOM 0 HB3 TRP A 355 -5.903 4.179 0.642 1.00 0.00 H new ATOM 0 HD1 TRP A 355 -7.289 5.829 2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 355 -9.791 5.977 2.912 1.00 0.00 H new ATOM 0 HE3 TRP A 355 -9.192 2.961 -1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 355 -12.223 4.985 1.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 355 -11.625 2.602 -1.600 1.00 0.00 H new ATOM 0 HH2 TRP A 355 -13.120 3.604 0.079 1.00 0.00 H new ATOM 216 N PRO A 356 -7.150 7.473 -0.633 1.00 0.00 N ATOM 217 CA PRO A 356 -7.096 8.834 -0.089 1.00 0.00 C ATOM 218 C PRO A 356 -7.063 8.848 1.435 1.00 0.00 C ATOM 219 O PRO A 356 -7.728 8.044 2.087 1.00 0.00 O ATOM 220 CB PRO A 356 -8.388 9.473 -0.602 1.00 0.00 C ATOM 221 CG PRO A 356 -9.316 8.328 -0.823 1.00 0.00 C ATOM 222 CD PRO A 356 -8.453 7.173 -1.250 1.00 0.00 C ATOM 0 HA PRO A 356 -6.193 9.360 -0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 356 -8.795 10.178 0.122 1.00 0.00 H new ATOM 0 HB3 PRO A 356 -8.216 10.027 -1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 356 -9.865 8.089 0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 356 -10.055 8.567 -1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 356 -8.854 6.222 -0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 356 -8.378 7.107 -2.335 1.00 0.00 H new ATOM 230 N GLY A 357 -6.285 9.768 1.998 1.00 0.00 N ATOM 231 CA GLY A 357 -6.181 9.869 3.442 1.00 0.00 C ATOM 232 C GLY A 357 -5.211 8.860 4.025 1.00 0.00 C ATOM 233 O GLY A 357 -4.500 9.156 4.986 1.00 0.00 O ATOM 0 H GLY A 357 -5.725 10.445 1.480 1.00 0.00 H new ATOM 0 HA2 GLY A 357 -5.859 10.875 3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 357 -7.166 9.720 3.885 1.00 0.00 H new ATOM 237 N CYS A 358 -5.183 7.665 3.446 1.00 0.00 N ATOM 238 CA CYS A 358 -4.296 6.608 3.915 1.00 0.00 C ATOM 239 C CYS A 358 -2.836 6.969 3.656 1.00 0.00 C ATOM 240 O CYS A 358 -2.526 7.731 2.742 1.00 0.00 O ATOM 241 CB CYS A 358 -4.635 5.285 3.225 1.00 0.00 C ATOM 242 SG CYS A 358 -3.672 3.862 3.831 1.00 0.00 S ATOM 0 H CYS A 358 -5.765 7.404 2.650 1.00 0.00 H new ATOM 0 HA CYS A 358 -4.440 6.497 4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 358 -5.696 5.077 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 358 -4.468 5.393 2.153 1.00 0.00 H new ATOM 0 HG CYS A 358 -4.292 2.759 3.531 1.00 0.00 H new ATOM 247 N GLY A 359 -1.942 6.414 4.470 1.00 0.00 N ATOM 248 CA GLY A 359 -0.526 6.689 4.314 1.00 0.00 C ATOM 249 C GLY A 359 0.337 5.483 4.627 1.00 0.00 C ATOM 250 O GLY A 359 1.374 5.606 5.279 1.00 0.00 O ATOM 0 H GLY A 359 -2.174 5.779 5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 359 -0.333 7.015 3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 359 -0.245 7.513 4.970 1.00 0.00 H new ATOM 254 N TRP A 360 -0.092 4.314 4.164 1.00 0.00 N ATOM 255 CA TRP A 360 0.648 3.080 4.400 1.00 0.00 C ATOM 256 C TRP A 360 1.600 2.787 3.246 1.00 0.00 C ATOM 257 O TRP A 360 1.198 2.785 2.083 1.00 0.00 O ATOM 258 CB TRP A 360 -0.318 1.910 4.590 1.00 0.00 C ATOM 259 CG TRP A 360 -0.777 1.742 6.007 1.00 0.00 C ATOM 260 CD1 TRP A 360 -1.844 2.354 6.601 1.00 0.00 C ATOM 261 CD2 TRP A 360 -0.182 0.909 7.007 1.00 0.00 C ATOM 262 NE1 TRP A 360 -1.947 1.951 7.910 1.00 0.00 N ATOM 263 CE2 TRP A 360 -0.940 1.064 8.184 1.00 0.00 C ATOM 264 CE3 TRP A 360 0.916 0.045 7.023 1.00 0.00 C ATOM 265 CZ2 TRP A 360 -0.633 0.388 9.362 1.00 0.00 C ATOM 266 CZ3 TRP A 360 1.220 -0.625 8.193 1.00 0.00 C ATOM 267 CH2 TRP A 360 0.448 -0.451 9.349 1.00 0.00 C ATOM 0 H TRP A 360 -0.949 4.195 3.623 1.00 0.00 H new ATOM 0 HA TRP A 360 1.237 3.207 5.309 1.00 0.00 H new ATOM 0 HB2 TRP A 360 -1.187 2.058 3.949 1.00 0.00 H new ATOM 0 HB3 TRP A 360 0.167 0.991 4.261 1.00 0.00 H new ATOM 0 HD1 TRP A 360 -2.509 3.052 6.113 1.00 0.00 H new ATOM 0 HE1 TRP A 360 -2.659 2.262 8.571 1.00 0.00 H new ATOM 0 HE3 TRP A 360 1.517 -0.097 6.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 360 -1.227 0.521 10.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 360 2.067 -1.294 8.216 1.00 0.00 H new ATOM 0 HH2 TRP A 360 0.711 -0.990 10.247 1.00 0.00 H new ATOM 278 N ARG A 361 2.864 2.540 3.575 1.00 0.00 N ATOM 279 CA ARG A 361 3.873 2.246 2.565 1.00 0.00 C ATOM 280 C ARG A 361 4.495 0.873 2.801 1.00 0.00 C ATOM 281 O ARG A 361 4.331 0.280 3.868 1.00 0.00 O ATOM 282 CB ARG A 361 4.963 3.320 2.575 1.00 0.00 C ATOM 283 CG ARG A 361 4.467 4.694 2.156 1.00 0.00 C ATOM 284 CD ARG A 361 5.621 5.665 1.955 1.00 0.00 C ATOM 285 NE ARG A 361 5.953 6.381 3.183 1.00 0.00 N ATOM 286 CZ ARG A 361 6.746 7.446 3.221 1.00 0.00 C ATOM 287 NH1 ARG A 361 7.285 7.916 2.104 1.00 0.00 N ATOM 288 NH2 ARG A 361 7.002 8.044 4.378 1.00 0.00 N ATOM 0 H ARG A 361 3.213 2.538 4.533 1.00 0.00 H new ATOM 0 HA ARG A 361 3.385 2.242 1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 361 5.387 3.386 3.577 1.00 0.00 H new ATOM 0 HB3 ARG A 361 5.769 3.015 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 361 3.896 4.610 1.232 1.00 0.00 H new ATOM 0 HG3 ARG A 361 3.789 5.085 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 361 6.497 5.119 1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 361 5.360 6.382 1.176 1.00 0.00 H new ATOM 0 HE ARG A 361 5.554 6.045 4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 361 7.091 7.460 1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 361 7.894 8.734 2.136 1.00 0.00 H new ATOM 0 HH21 ARG A 361 6.590 7.686 5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 361 7.611 8.862 4.406 1.00 0.00 H new ATOM 302 N PHE A 362 5.210 0.373 1.799 1.00 0.00 N ATOM 303 CA PHE A 362 5.856 -0.931 1.896 1.00 0.00 C ATOM 304 C PHE A 362 7.100 -0.990 1.014 1.00 0.00 C ATOM 305 O PHE A 362 7.183 -0.304 -0.005 1.00 0.00 O ATOM 306 CB PHE A 362 4.879 -2.039 1.495 1.00 0.00 C ATOM 307 CG PHE A 362 3.516 -1.886 2.105 1.00 0.00 C ATOM 308 CD1 PHE A 362 2.616 -0.961 1.601 1.00 0.00 C ATOM 309 CD2 PHE A 362 3.133 -2.668 3.183 1.00 0.00 C ATOM 310 CE1 PHE A 362 1.361 -0.817 2.161 1.00 0.00 C ATOM 311 CE2 PHE A 362 1.879 -2.529 3.747 1.00 0.00 C ATOM 312 CZ PHE A 362 0.991 -1.604 3.235 1.00 0.00 C ATOM 0 H PHE A 362 5.357 0.851 0.910 1.00 0.00 H new ATOM 0 HA PHE A 362 6.160 -1.081 2.932 1.00 0.00 H new ATOM 0 HB2 PHE A 362 4.783 -2.052 0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 362 5.294 -3.003 1.790 1.00 0.00 H new ATOM 0 HD1 PHE A 362 2.899 -0.345 0.760 1.00 0.00 H new ATOM 0 HD2 PHE A 362 3.822 -3.394 3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 362 0.670 -0.090 1.760 1.00 0.00 H new ATOM 0 HE2 PHE A 362 1.594 -3.144 4.588 1.00 0.00 H new ATOM 0 HZ PHE A 362 0.010 -1.496 3.673 1.00 0.00 H new ATOM 322 N SER A 363 8.064 -1.813 1.414 1.00 0.00 N ATOM 323 CA SER A 363 9.305 -1.958 0.663 1.00 0.00 C ATOM 324 C SER A 363 9.115 -2.897 -0.524 1.00 0.00 C ATOM 325 O SER A 363 9.860 -2.837 -1.502 1.00 0.00 O ATOM 326 CB SER A 363 10.417 -2.485 1.572 1.00 0.00 C ATOM 327 OG SER A 363 10.580 -1.658 2.711 1.00 0.00 O ATOM 0 H SER A 363 8.009 -2.389 2.254 1.00 0.00 H new ATOM 0 HA SER A 363 9.589 -0.976 0.285 1.00 0.00 H new ATOM 0 HB2 SER A 363 10.182 -3.501 1.888 1.00 0.00 H new ATOM 0 HB3 SER A 363 11.353 -2.532 1.016 1.00 0.00 H new ATOM 0 HG SER A 363 11.295 -2.017 3.277 1.00 0.00 H new ATOM 333 N ARG A 364 8.112 -3.764 -0.430 1.00 0.00 N ATOM 334 CA ARG A 364 7.824 -4.717 -1.495 1.00 0.00 C ATOM 335 C ARG A 364 6.413 -4.512 -2.041 1.00 0.00 C ATOM 336 O ARG A 364 5.533 -4.011 -1.341 1.00 0.00 O ATOM 337 CB ARG A 364 7.981 -6.149 -0.983 1.00 0.00 C ATOM 338 CG ARG A 364 9.428 -6.583 -0.820 1.00 0.00 C ATOM 339 CD ARG A 364 9.548 -7.798 0.086 1.00 0.00 C ATOM 340 NE ARG A 364 9.423 -9.049 -0.657 1.00 0.00 N ATOM 341 CZ ARG A 364 8.259 -9.615 -0.954 1.00 0.00 C ATOM 342 NH1 ARG A 364 7.124 -9.043 -0.574 1.00 0.00 N ATOM 343 NH2 ARG A 364 8.227 -10.754 -1.634 1.00 0.00 N ATOM 0 H ARG A 364 7.485 -3.826 0.373 1.00 0.00 H new ATOM 0 HA ARG A 364 8.536 -4.547 -2.303 1.00 0.00 H new ATOM 0 HB2 ARG A 364 7.473 -6.240 -0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 364 7.482 -6.829 -1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 364 9.852 -6.814 -1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 364 10.011 -5.760 -0.406 1.00 0.00 H new ATOM 0 HD2 ARG A 364 10.510 -7.775 0.598 1.00 0.00 H new ATOM 0 HD3 ARG A 364 8.777 -7.754 0.855 1.00 0.00 H new ATOM 0 HE ARG A 364 10.277 -9.514 -0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 364 7.144 -8.167 -0.053 1.00 0.00 H new ATOM 0 HH12 ARG A 364 6.231 -9.480 -0.803 1.00 0.00 H new ATOM 0 HH21 ARG A 364 9.097 -11.196 -1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 364 7.332 -11.187 -1.861 1.00 0.00 H new ATOM 357 N SER A 365 6.207 -4.902 -3.295 1.00 0.00 N ATOM 358 CA SER A 365 4.905 -4.758 -3.936 1.00 0.00 C ATOM 359 C SER A 365 3.848 -5.585 -3.211 1.00 0.00 C ATOM 360 O SER A 365 2.889 -5.043 -2.660 1.00 0.00 O ATOM 361 CB SER A 365 4.986 -5.185 -5.403 1.00 0.00 C ATOM 362 OG SER A 365 5.271 -6.568 -5.517 1.00 0.00 O ATOM 0 H SER A 365 6.925 -5.320 -3.887 1.00 0.00 H new ATOM 0 HA SER A 365 4.617 -3.708 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 365 4.043 -4.963 -5.902 1.00 0.00 H new ATOM 0 HB3 SER A 365 5.759 -4.608 -5.911 1.00 0.00 H new ATOM 0 HG SER A 365 5.316 -6.816 -6.464 1.00 0.00 H new ATOM 368 N ASP A 366 4.030 -6.901 -3.216 1.00 0.00 N ATOM 369 CA ASP A 366 3.093 -7.805 -2.558 1.00 0.00 C ATOM 370 C ASP A 366 2.651 -7.243 -1.210 1.00 0.00 C ATOM 371 O ASP A 366 1.476 -7.313 -0.854 1.00 0.00 O ATOM 372 CB ASP A 366 3.729 -9.182 -2.367 1.00 0.00 C ATOM 373 CG ASP A 366 2.937 -10.059 -1.417 1.00 0.00 C ATOM 374 OD1 ASP A 366 1.738 -10.288 -1.681 1.00 0.00 O ATOM 375 OD2 ASP A 366 3.516 -10.515 -0.408 1.00 0.00 O ATOM 0 H ASP A 366 4.817 -7.366 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 366 2.214 -7.905 -3.195 1.00 0.00 H new ATOM 0 HB2 ASP A 366 3.810 -9.679 -3.334 1.00 0.00 H new ATOM 0 HB3 ASP A 366 4.743 -9.061 -1.985 1.00 0.00 H new ATOM 380 N GLU A 367 3.602 -6.688 -0.466 1.00 0.00 N ATOM 381 CA GLU A 367 3.311 -6.116 0.844 1.00 0.00 C ATOM 382 C GLU A 367 2.277 -4.999 0.732 1.00 0.00 C ATOM 383 O GLU A 367 1.390 -4.871 1.576 1.00 0.00 O ATOM 384 CB GLU A 367 4.591 -5.579 1.487 1.00 0.00 C ATOM 385 CG GLU A 367 5.631 -6.652 1.761 1.00 0.00 C ATOM 386 CD GLU A 367 5.384 -7.383 3.067 1.00 0.00 C ATOM 387 OE1 GLU A 367 4.204 -7.558 3.436 1.00 0.00 O ATOM 388 OE2 GLU A 367 6.372 -7.782 3.719 1.00 0.00 O ATOM 0 H GLU A 367 4.580 -6.622 -0.747 1.00 0.00 H new ATOM 0 HA GLU A 367 2.901 -6.906 1.474 1.00 0.00 H new ATOM 0 HB2 GLU A 367 5.026 -4.822 0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 367 4.337 -5.084 2.424 1.00 0.00 H new ATOM 0 HG2 GLU A 367 5.631 -7.370 0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 367 6.621 -6.196 1.786 1.00 0.00 H new ATOM 395 N LEU A 368 2.399 -4.191 -0.316 1.00 0.00 N ATOM 396 CA LEU A 368 1.477 -3.084 -0.540 1.00 0.00 C ATOM 397 C LEU A 368 0.150 -3.585 -1.101 1.00 0.00 C ATOM 398 O LEU A 368 -0.920 -3.137 -0.688 1.00 0.00 O ATOM 399 CB LEU A 368 2.096 -2.064 -1.497 1.00 0.00 C ATOM 400 CG LEU A 368 1.118 -1.115 -2.191 1.00 0.00 C ATOM 401 CD1 LEU A 368 0.700 0.004 -1.250 1.00 0.00 C ATOM 402 CD2 LEU A 368 1.737 -0.544 -3.459 1.00 0.00 C ATOM 0 H LEU A 368 3.128 -4.282 -1.024 1.00 0.00 H new ATOM 0 HA LEU A 368 1.286 -2.603 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 368 2.819 -1.466 -0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 368 2.652 -2.605 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 368 0.228 -1.681 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 368 0.004 0.669 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 368 0.216 -0.422 -0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 368 1.580 0.568 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 368 1.027 0.129 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 368 2.643 0.006 -3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 368 1.985 -1.357 -4.141 1.00 0.00 H new ATOM 414 N SER A 369 0.227 -4.519 -2.044 1.00 0.00 N ATOM 415 CA SER A 369 -0.968 -5.080 -2.664 1.00 0.00 C ATOM 416 C SER A 369 -1.872 -5.723 -1.616 1.00 0.00 C ATOM 417 O SER A 369 -3.081 -5.494 -1.600 1.00 0.00 O ATOM 418 CB SER A 369 -0.581 -6.113 -3.723 1.00 0.00 C ATOM 419 OG SER A 369 -1.720 -6.568 -4.433 1.00 0.00 O ATOM 0 H SER A 369 1.104 -4.903 -2.395 1.00 0.00 H new ATOM 0 HA SER A 369 -1.515 -4.268 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 369 0.134 -5.674 -4.419 1.00 0.00 H new ATOM 0 HB3 SER A 369 -0.084 -6.958 -3.246 1.00 0.00 H new ATOM 0 HG SER A 369 -1.445 -7.226 -5.105 1.00 0.00 H new ATOM 425 N ARG A 370 -1.275 -6.529 -0.744 1.00 0.00 N ATOM 426 CA ARG A 370 -2.026 -7.206 0.307 1.00 0.00 C ATOM 427 C ARG A 370 -2.741 -6.198 1.201 1.00 0.00 C ATOM 428 O ARG A 370 -3.785 -6.498 1.782 1.00 0.00 O ATOM 429 CB ARG A 370 -1.092 -8.078 1.148 1.00 0.00 C ATOM 430 CG ARG A 370 -0.040 -7.287 1.909 1.00 0.00 C ATOM 431 CD ARG A 370 0.469 -8.055 3.118 1.00 0.00 C ATOM 432 NE ARG A 370 1.435 -9.085 2.745 1.00 0.00 N ATOM 433 CZ ARG A 370 1.680 -10.164 3.480 1.00 0.00 C ATOM 434 NH1 ARG A 370 1.033 -10.353 4.621 1.00 0.00 N ATOM 435 NH2 ARG A 370 2.574 -11.056 3.074 1.00 0.00 N ATOM 0 H ARG A 370 -0.275 -6.729 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 370 -2.776 -7.840 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 370 -1.687 -8.652 1.858 1.00 0.00 H new ATOM 0 HB3 ARG A 370 -0.594 -8.795 0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 370 0.794 -7.057 1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 370 -0.462 -6.336 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 370 0.932 -7.361 3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 370 -0.372 -8.517 3.635 1.00 0.00 H new ATOM 0 HE ARG A 370 1.950 -8.969 1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 370 0.345 -9.669 4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 370 1.223 -11.182 5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 370 3.074 -10.914 2.197 1.00 0.00 H new ATOM 0 HH22 ARG A 370 2.761 -11.884 3.639 1.00 0.00 H new ATOM 449 N HIS A 371 -2.172 -5.001 1.308 1.00 0.00 N ATOM 450 CA HIS A 371 -2.755 -3.948 2.131 1.00 0.00 C ATOM 451 C HIS A 371 -3.971 -3.333 1.445 1.00 0.00 C ATOM 452 O HIS A 371 -5.017 -3.142 2.067 1.00 0.00 O ATOM 453 CB HIS A 371 -1.717 -2.865 2.422 1.00 0.00 C ATOM 454 CG HIS A 371 -2.317 -1.544 2.793 1.00 0.00 C ATOM 455 ND1 HIS A 371 -2.946 -1.315 3.999 1.00 0.00 N ATOM 456 CD2 HIS A 371 -2.379 -0.377 2.111 1.00 0.00 C ATOM 457 CE1 HIS A 371 -3.372 -0.065 4.041 1.00 0.00 C ATOM 458 NE2 HIS A 371 -3.040 0.526 2.907 1.00 0.00 N ATOM 0 H HIS A 371 -1.308 -4.737 0.835 1.00 0.00 H new ATOM 0 HA HIS A 371 -3.077 -4.393 3.072 1.00 0.00 H new ATOM 0 HB2 HIS A 371 -1.071 -3.201 3.233 1.00 0.00 H new ATOM 0 HB3 HIS A 371 -1.085 -2.734 1.544 1.00 0.00 H new ATOM 0 HD1 HIS A 371 -3.064 -2.003 4.742 1.00 0.00 H new ATOM 0 HD2 HIS A 371 -1.982 -0.190 1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 371 -3.901 0.395 4.862 1.00 0.00 H new ATOM 466 N ARG A 372 -3.827 -3.024 0.161 1.00 0.00 N ATOM 467 CA ARG A 372 -4.912 -2.428 -0.609 1.00 0.00 C ATOM 468 C ARG A 372 -6.238 -3.117 -0.302 1.00 0.00 C ATOM 469 O ARG A 372 -7.302 -2.502 -0.381 1.00 0.00 O ATOM 470 CB ARG A 372 -4.613 -2.517 -2.106 1.00 0.00 C ATOM 471 CG ARG A 372 -3.358 -1.767 -2.523 1.00 0.00 C ATOM 472 CD ARG A 372 -3.619 -0.275 -2.653 1.00 0.00 C ATOM 473 NE ARG A 372 -4.424 0.039 -3.831 1.00 0.00 N ATOM 474 CZ ARG A 372 -3.921 0.154 -5.055 1.00 0.00 C ATOM 475 NH1 ARG A 372 -2.623 -0.019 -5.261 1.00 0.00 N ATOM 476 NH2 ARG A 372 -4.718 0.442 -6.077 1.00 0.00 N ATOM 0 H ARG A 372 -2.969 -3.177 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 372 -4.993 -1.379 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 372 -4.509 -3.565 -2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 372 -5.463 -2.122 -2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 372 -2.570 -1.937 -1.789 1.00 0.00 H new ATOM 0 HG3 ARG A 372 -2.998 -2.159 -3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 372 -4.130 0.083 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 372 -2.669 0.256 -2.711 1.00 0.00 H new ATOM 0 HE ARG A 372 -5.427 0.177 -3.707 1.00 0.00 H new ATOM 0 HH11 ARG A 372 -2.008 -0.241 -4.478 1.00 0.00 H new ATOM 0 HH12 ARG A 372 -2.240 0.070 -6.202 1.00 0.00 H new ATOM 0 HH21 ARG A 372 -5.717 0.575 -5.923 1.00 0.00 H new ATOM 0 HH22 ARG A 372 -4.331 0.530 -7.017 1.00 0.00 H new ATOM 490 N ARG A 373 -6.167 -4.397 0.049 1.00 0.00 N ATOM 491 CA ARG A 373 -7.361 -5.170 0.366 1.00 0.00 C ATOM 492 C ARG A 373 -8.211 -4.454 1.412 1.00 0.00 C ATOM 493 O ARG A 373 -9.433 -4.375 1.285 1.00 0.00 O ATOM 494 CB ARG A 373 -6.975 -6.561 0.873 1.00 0.00 C ATOM 495 CG ARG A 373 -6.195 -7.384 -0.140 1.00 0.00 C ATOM 496 CD ARG A 373 -6.043 -8.827 0.313 1.00 0.00 C ATOM 497 NE ARG A 373 -5.043 -8.968 1.368 1.00 0.00 N ATOM 498 CZ ARG A 373 -4.619 -10.140 1.827 1.00 0.00 C ATOM 499 NH1 ARG A 373 -5.104 -11.267 1.325 1.00 0.00 N ATOM 500 NH2 ARG A 373 -3.706 -10.186 2.789 1.00 0.00 N ATOM 0 H ARG A 373 -5.295 -4.920 0.121 1.00 0.00 H new ATOM 0 HA ARG A 373 -7.949 -5.273 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 373 -6.379 -6.456 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 373 -7.880 -7.102 1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 373 -6.705 -7.356 -1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 373 -5.210 -6.942 -0.288 1.00 0.00 H new ATOM 0 HD2 ARG A 373 -7.003 -9.197 0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 373 -5.761 -9.446 -0.539 1.00 0.00 H new ATOM 0 HE ARG A 373 -4.649 -8.120 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 373 -5.805 -11.235 0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 373 -4.777 -12.166 1.679 1.00 0.00 H new ATOM 0 HH21 ARG A 373 -3.329 -9.321 3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 373 -3.381 -11.086 3.141 1.00 0.00 H new ATOM 514 N SER A 374 -7.555 -3.934 2.445 1.00 0.00 N ATOM 515 CA SER A 374 -8.251 -3.229 3.514 1.00 0.00 C ATOM 516 C SER A 374 -9.261 -2.238 2.944 1.00 0.00 C ATOM 517 O SER A 374 -10.353 -2.066 3.486 1.00 0.00 O ATOM 518 CB SER A 374 -7.247 -2.495 4.406 1.00 0.00 C ATOM 519 OG SER A 374 -6.472 -3.410 5.162 1.00 0.00 O ATOM 0 H SER A 374 -6.543 -3.988 2.564 1.00 0.00 H new ATOM 0 HA SER A 374 -8.789 -3.965 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 374 -6.591 -1.880 3.790 1.00 0.00 H new ATOM 0 HB3 SER A 374 -7.778 -1.821 5.078 1.00 0.00 H new ATOM 0 HG SER A 374 -5.837 -2.916 5.722 1.00 0.00 H new ATOM 525 N HIS A 375 -8.888 -1.587 1.847 1.00 0.00 N ATOM 526 CA HIS A 375 -9.761 -0.613 1.201 1.00 0.00 C ATOM 527 C HIS A 375 -10.596 -1.273 0.108 1.00 0.00 C ATOM 528 O HIS A 375 -10.316 -2.397 -0.307 1.00 0.00 O ATOM 529 CB HIS A 375 -8.936 0.530 0.610 1.00 0.00 C ATOM 530 CG HIS A 375 -7.887 1.055 1.541 1.00 0.00 C ATOM 531 ND1 HIS A 375 -8.177 1.838 2.639 1.00 0.00 N ATOM 532 CD2 HIS A 375 -6.542 0.904 1.534 1.00 0.00 C ATOM 533 CE1 HIS A 375 -7.056 2.147 3.266 1.00 0.00 C ATOM 534 NE2 HIS A 375 -6.049 1.592 2.616 1.00 0.00 N ATOM 0 H HIS A 375 -7.987 -1.716 1.387 1.00 0.00 H new ATOM 0 HA HIS A 375 -10.436 -0.210 1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 375 -8.457 0.185 -0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 375 -9.605 1.345 0.333 1.00 0.00 H new ATOM 0 HD1 HIS A 375 -9.111 2.133 2.923 1.00 0.00 H new ATOM 0 HD2 HIS A 375 -5.964 0.346 0.812 1.00 0.00 H new ATOM 0 HE1 HIS A 375 -6.977 2.751 4.158 1.00 0.00 H new