USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0416 X(o=-0.042,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= -5.61! (180deg=-6.48!) USER MOD Single : A 29 GLN : amide:sc= -1.69 K(o=-1.7,f=-2.6!) USER MOD Single : A 30 HIS : no HD1:sc= -0.0287 X(o=-0.029,f=-0.029) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.108 K(o=-0.11,f=-9!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 142:sc= 2.09 (180deg=0.574) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 83:sc= 0.058 USER MOD Single : A 52 TYR OH : rot -80:sc= -0.759 USER MOD Single : A 53 TYR OH : rot 167:sc= 0.0151 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -12:sc= 0.633 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -1.833 2.156 1.358 1.00 0.00 N ATOM 187 CA TRP A 15 -2.102 1.185 0.305 1.00 0.00 C ATOM 188 C TRP A 15 -2.523 1.882 -0.984 1.00 0.00 C ATOM 189 O TRP A 15 -3.173 2.928 -0.953 1.00 0.00 O ATOM 190 CB TRP A 15 -3.192 0.207 0.750 1.00 0.00 C ATOM 191 CG TRP A 15 -2.731 -0.756 1.801 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.566 -0.499 3.132 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.376 -2.129 1.608 1.00 0.00 C ATOM 194 NE1 TRP A 15 -2.129 -1.631 3.778 1.00 0.00 N ATOM 195 CE2 TRP A 15 -2.006 -2.645 2.865 1.00 0.00 C ATOM 196 CE3 TRP A 15 -2.337 -2.974 0.495 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.601 -3.966 3.038 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.935 -4.285 0.668 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.572 -4.771 1.932 1.00 0.00 C ATOM 0 HA TRP A 15 -1.183 0.631 0.113 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.043 0.771 1.132 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.544 -0.353 -0.117 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.751 0.453 3.607 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.929 -1.704 4.775 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.616 -2.609 -0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.320 -4.342 4.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.900 -4.946 -0.185 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.263 -5.801 2.035 1.00 0.00 H new ATOM 210 N THR A 16 -2.149 1.297 -2.118 1.00 0.00 N ATOM 211 CA THR A 16 -2.487 1.863 -3.418 1.00 0.00 C ATOM 212 C THR A 16 -3.142 0.822 -4.317 1.00 0.00 C ATOM 213 O THR A 16 -3.161 -0.366 -3.996 1.00 0.00 O ATOM 214 CB THR A 16 -1.240 2.425 -4.127 1.00 0.00 C ATOM 215 OG1 THR A 16 -0.378 1.353 -4.526 1.00 0.00 O ATOM 216 CG2 THR A 16 -0.483 3.380 -3.215 1.00 0.00 C ATOM 0 H THR A 16 -1.612 0.431 -2.162 1.00 0.00 H new ATOM 0 HA THR A 16 -3.190 2.676 -3.236 1.00 0.00 H new ATOM 0 HB THR A 16 -1.568 2.974 -5.010 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.411 1.719 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.393 3.764 -3.737 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.133 4.210 -2.938 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.167 2.851 -2.316 1.00 0.00 H new ATOM 224 N ASP A 17 -3.679 1.274 -5.445 1.00 0.00 N ATOM 225 CA ASP A 17 -4.334 0.381 -6.393 1.00 0.00 C ATOM 226 C ASP A 17 -3.404 -0.758 -6.799 1.00 0.00 C ATOM 227 O ASP A 17 -3.724 -1.932 -6.611 1.00 0.00 O ATOM 228 CB ASP A 17 -4.782 1.156 -7.632 1.00 0.00 C ATOM 229 CG ASP A 17 -5.700 2.313 -7.291 1.00 0.00 C ATOM 230 OD1 ASP A 17 -6.597 2.128 -6.443 1.00 0.00 O ATOM 231 OD2 ASP A 17 -5.521 3.405 -7.872 1.00 0.00 O ATOM 0 H ASP A 17 -3.673 2.255 -5.725 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.210 -0.046 -5.905 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.905 1.535 -8.157 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.295 0.479 -8.315 1.00 0.00 H new ATOM 236 N HIS A 18 -2.251 -0.403 -7.358 1.00 0.00 N ATOM 237 CA HIS A 18 -1.274 -1.395 -7.791 1.00 0.00 C ATOM 238 C HIS A 18 -1.087 -2.474 -6.729 1.00 0.00 C ATOM 239 O HIS A 18 -1.135 -3.667 -7.028 1.00 0.00 O ATOM 240 CB HIS A 18 0.066 -0.724 -8.093 1.00 0.00 C ATOM 241 CG HIS A 18 1.018 -1.600 -8.847 1.00 0.00 C ATOM 242 ND1 HIS A 18 2.388 -1.512 -8.715 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.791 -2.587 -9.745 1.00 0.00 C ATOM 244 CE1 HIS A 18 2.962 -2.406 -9.500 1.00 0.00 C ATOM 245 NE2 HIS A 18 2.016 -3.072 -10.136 1.00 0.00 N ATOM 0 H HIS A 18 -1.971 0.564 -7.521 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.650 -1.865 -8.700 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.113 0.184 -8.669 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.530 -0.420 -7.155 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.173 -2.930 -10.090 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.025 -2.565 -9.604 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.169 -3.824 -10.808 1.00 0.00 H new ATOM 253 N GLU A 19 -0.874 -2.046 -5.488 1.00 0.00 N ATOM 254 CA GLU A 19 -0.679 -2.977 -4.383 1.00 0.00 C ATOM 255 C GLU A 19 -1.933 -3.812 -4.147 1.00 0.00 C ATOM 256 O GLU A 19 -1.859 -5.027 -3.961 1.00 0.00 O ATOM 257 CB GLU A 19 -0.311 -2.217 -3.106 1.00 0.00 C ATOM 258 CG GLU A 19 1.114 -1.691 -3.100 1.00 0.00 C ATOM 259 CD GLU A 19 2.110 -2.709 -2.579 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.114 -2.961 -1.356 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.885 -3.252 -3.393 1.00 0.00 O ATOM 0 H GLU A 19 -0.832 -1.062 -5.223 1.00 0.00 H new ATOM 0 HA GLU A 19 0.138 -3.648 -4.647 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.999 -1.381 -2.980 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.450 -2.876 -2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.394 -1.400 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.163 -0.793 -2.485 1.00 0.00 H new ATOM 268 N LYS A 20 -3.087 -3.152 -4.156 1.00 0.00 N ATOM 269 CA LYS A 20 -4.359 -3.832 -3.944 1.00 0.00 C ATOM 270 C LYS A 20 -4.585 -4.907 -5.002 1.00 0.00 C ATOM 271 O LYS A 20 -4.692 -6.091 -4.683 1.00 0.00 O ATOM 272 CB LYS A 20 -5.510 -2.824 -3.973 1.00 0.00 C ATOM 273 CG LYS A 20 -5.605 -1.973 -2.718 1.00 0.00 C ATOM 274 CD LYS A 20 -6.677 -0.905 -2.849 1.00 0.00 C ATOM 275 CE LYS A 20 -8.063 -1.467 -2.571 1.00 0.00 C ATOM 276 NZ LYS A 20 -9.136 -0.495 -2.918 1.00 0.00 N ATOM 0 H LYS A 20 -3.167 -2.147 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.327 -4.311 -2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.388 -2.170 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.449 -3.361 -4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.827 -2.610 -1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.642 -1.501 -2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.468 -0.091 -2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.650 -0.482 -3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.205 -2.384 -3.143 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.142 -1.734 -1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.065 -0.916 -2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.016 0.370 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.077 -0.259 -3.929 1.00 0.00 H new ATOM 290 N GLU A 21 -4.654 -4.487 -6.261 1.00 0.00 N ATOM 291 CA GLU A 21 -4.866 -5.415 -7.365 1.00 0.00 C ATOM 292 C GLU A 21 -4.054 -6.692 -7.166 1.00 0.00 C ATOM 293 O GLU A 21 -4.565 -7.799 -7.344 1.00 0.00 O ATOM 294 CB GLU A 21 -4.485 -4.759 -8.694 1.00 0.00 C ATOM 295 CG GLU A 21 -5.334 -3.547 -9.039 1.00 0.00 C ATOM 296 CD GLU A 21 -6.663 -3.925 -9.665 1.00 0.00 C ATOM 297 OE1 GLU A 21 -7.216 -4.980 -9.290 1.00 0.00 O ATOM 298 OE2 GLU A 21 -7.149 -3.165 -10.528 1.00 0.00 O ATOM 0 H GLU A 21 -4.566 -3.510 -6.542 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.924 -5.676 -7.387 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.438 -4.459 -8.655 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.576 -5.495 -9.492 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.515 -2.965 -8.135 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.782 -2.905 -9.726 1.00 0.00 H new ATOM 305 N ILE A 22 -2.789 -6.530 -6.795 1.00 0.00 N ATOM 306 CA ILE A 22 -1.907 -7.669 -6.571 1.00 0.00 C ATOM 307 C ILE A 22 -2.316 -8.444 -5.323 1.00 0.00 C ATOM 308 O ILE A 22 -2.542 -9.653 -5.375 1.00 0.00 O ATOM 309 CB ILE A 22 -0.439 -7.225 -6.428 1.00 0.00 C ATOM 310 CG1 ILE A 22 -0.011 -6.405 -7.646 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.466 -8.436 -6.254 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.261 -5.615 -7.426 1.00 0.00 C ATOM 0 H ILE A 22 -2.351 -5.621 -6.643 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.999 -8.316 -7.444 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.349 -6.598 -5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.129 -7.075 -8.494 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.814 -5.718 -7.912 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.500 -8.106 -6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.172 -8.984 -5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.375 -9.086 -7.124 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.504 -5.058 -8.331 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.119 -4.920 -6.599 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.077 -6.298 -7.190 1.00 0.00 H new ATOM 324 N PHE A 23 -2.411 -7.739 -4.200 1.00 0.00 N ATOM 325 CA PHE A 23 -2.794 -8.359 -2.938 1.00 0.00 C ATOM 326 C PHE A 23 -3.913 -9.375 -3.148 1.00 0.00 C ATOM 327 O PHE A 23 -3.845 -10.503 -2.656 1.00 0.00 O ATOM 328 CB PHE A 23 -3.242 -7.293 -1.936 1.00 0.00 C ATOM 329 CG PHE A 23 -3.834 -7.862 -0.678 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.072 -8.484 -0.700 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.153 -7.776 0.525 1.00 0.00 C ATOM 332 CE1 PHE A 23 -5.619 -9.009 0.455 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.695 -8.299 1.684 1.00 0.00 C ATOM 334 CZ PHE A 23 -4.930 -8.917 1.649 1.00 0.00 C ATOM 0 H PHE A 23 -2.228 -6.737 -4.139 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.923 -8.880 -2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.387 -6.669 -1.676 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.977 -6.644 -2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.615 -8.559 -1.630 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.187 -7.294 0.558 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.585 -9.491 0.425 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.154 -8.225 2.616 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.356 -9.327 2.553 1.00 0.00 H new ATOM 344 N LYS A 24 -4.942 -8.969 -3.884 1.00 0.00 N ATOM 345 CA LYS A 24 -6.076 -9.844 -4.162 1.00 0.00 C ATOM 346 C LYS A 24 -5.745 -10.823 -5.283 1.00 0.00 C ATOM 347 O LYS A 24 -6.299 -11.922 -5.344 1.00 0.00 O ATOM 348 CB LYS A 24 -7.304 -9.014 -4.542 1.00 0.00 C ATOM 349 CG LYS A 24 -8.584 -9.826 -4.632 1.00 0.00 C ATOM 350 CD LYS A 24 -8.796 -10.378 -6.032 1.00 0.00 C ATOM 351 CE LYS A 24 -9.326 -9.312 -6.977 1.00 0.00 C ATOM 352 NZ LYS A 24 -10.804 -9.163 -6.872 1.00 0.00 N ATOM 0 H LYS A 24 -5.015 -8.040 -4.299 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.294 -10.414 -3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.438 -8.221 -3.806 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.122 -8.531 -5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.545 -10.648 -3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.433 -9.201 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.854 -10.770 -6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.497 -11.212 -5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.848 -8.358 -6.753 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.059 -9.570 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.126 -8.427 -7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.262 -10.066 -7.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.057 -8.892 -5.900 1.00 0.00 H new ATOM 366 N ASP A 25 -4.840 -10.420 -6.167 1.00 0.00 N ATOM 367 CA ASP A 25 -4.434 -11.264 -7.285 1.00 0.00 C ATOM 368 C ASP A 25 -4.157 -12.689 -6.817 1.00 0.00 C ATOM 369 O ASP A 25 -4.474 -13.655 -7.511 1.00 0.00 O ATOM 370 CB ASP A 25 -3.191 -10.687 -7.963 1.00 0.00 C ATOM 371 CG ASP A 25 -2.880 -11.368 -9.281 1.00 0.00 C ATOM 372 OD1 ASP A 25 -3.713 -11.278 -10.207 1.00 0.00 O ATOM 373 OD2 ASP A 25 -1.804 -11.995 -9.386 1.00 0.00 O ATOM 0 H ASP A 25 -4.373 -9.514 -6.132 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.252 -11.289 -8.005 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.337 -9.620 -8.134 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.336 -10.789 -7.294 1.00 0.00 H new ATOM 378 N LYS A 26 -3.562 -12.813 -5.635 1.00 0.00 N ATOM 379 CA LYS A 26 -3.242 -14.120 -5.073 1.00 0.00 C ATOM 380 C LYS A 26 -4.412 -14.665 -4.261 1.00 0.00 C ATOM 381 O LYS A 26 -4.723 -15.854 -4.321 1.00 0.00 O ATOM 382 CB LYS A 26 -1.995 -14.028 -4.191 1.00 0.00 C ATOM 383 CG LYS A 26 -0.727 -13.705 -4.963 1.00 0.00 C ATOM 384 CD LYS A 26 -0.497 -12.205 -5.055 1.00 0.00 C ATOM 385 CE LYS A 26 0.328 -11.694 -3.884 1.00 0.00 C ATOM 386 NZ LYS A 26 0.487 -10.215 -3.921 1.00 0.00 N ATOM 0 H LYS A 26 -3.292 -12.024 -5.048 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.046 -14.804 -5.899 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.153 -13.262 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.860 -14.974 -3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.127 -14.176 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.793 -14.126 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.012 -11.971 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.457 -11.689 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.150 -11.984 -2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.311 -12.165 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.694 -9.864 -2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.271 -9.966 -4.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.392 -9.780 -4.267 1.00 0.00 H new ATOM 400 N PHE A 27 -5.059 -13.786 -3.502 1.00 0.00 N ATOM 401 CA PHE A 27 -6.196 -14.179 -2.677 1.00 0.00 C ATOM 402 C PHE A 27 -7.105 -15.148 -3.430 1.00 0.00 C ATOM 403 O PHE A 27 -7.555 -16.151 -2.876 1.00 0.00 O ATOM 404 CB PHE A 27 -6.992 -12.946 -2.247 1.00 0.00 C ATOM 405 CG PHE A 27 -8.064 -13.245 -1.239 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.748 -13.413 0.099 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.389 -13.359 -1.630 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.733 -13.688 1.030 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.377 -13.634 -0.704 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.049 -13.800 0.627 1.00 0.00 C ATOM 0 H PHE A 27 -4.815 -12.797 -3.441 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.812 -14.682 -1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.307 -12.209 -1.829 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.448 -12.493 -3.127 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.720 -13.328 0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.652 -13.231 -2.670 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.473 -13.815 2.071 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.406 -13.719 -1.021 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.820 -14.017 1.351 1.00 0.00 H new ATOM 420 N ILE A 28 -7.370 -14.839 -4.695 1.00 0.00 N ATOM 421 CA ILE A 28 -8.224 -15.681 -5.523 1.00 0.00 C ATOM 422 C ILE A 28 -7.691 -17.108 -5.589 1.00 0.00 C ATOM 423 O ILE A 28 -8.417 -18.064 -5.319 1.00 0.00 O ATOM 424 CB ILE A 28 -8.345 -15.125 -6.954 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.923 -13.707 -6.926 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.212 -16.040 -7.806 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.618 -12.906 -8.172 1.00 0.00 C ATOM 0 H ILE A 28 -7.006 -14.012 -5.168 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.210 -15.684 -5.058 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.350 -15.083 -7.398 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.004 -13.766 -6.797 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.527 -13.179 -6.058 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.288 -15.634 -8.815 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.763 -17.032 -7.847 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.207 -16.111 -7.367 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.058 -11.913 -8.083 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.538 -12.815 -8.291 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.038 -13.412 -9.042 1.00 0.00 H new ATOM 439 N GLN A 29 -6.418 -17.243 -5.947 1.00 0.00 N ATOM 440 CA GLN A 29 -5.788 -18.555 -6.046 1.00 0.00 C ATOM 441 C GLN A 29 -5.740 -19.240 -4.684 1.00 0.00 C ATOM 442 O GLN A 29 -6.159 -20.389 -4.541 1.00 0.00 O ATOM 443 CB GLN A 29 -4.374 -18.422 -6.614 1.00 0.00 C ATOM 444 CG GLN A 29 -4.332 -18.346 -8.131 1.00 0.00 C ATOM 445 CD GLN A 29 -4.486 -16.929 -8.649 1.00 0.00 C ATOM 446 OE1 GLN A 29 -4.060 -15.970 -8.003 1.00 0.00 O ATOM 447 NE2 GLN A 29 -5.097 -16.788 -9.819 1.00 0.00 N ATOM 0 H GLN A 29 -5.803 -16.461 -6.173 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.387 -19.169 -6.719 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.908 -17.527 -6.201 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.778 -19.273 -6.285 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.387 -18.758 -8.486 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.126 -18.968 -8.544 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.434 -17.610 -10.321 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.229 -15.858 -10.217 1.00 0.00 H new ATOM 456 N HIS A 30 -5.226 -18.528 -3.687 1.00 0.00 N ATOM 457 CA HIS A 30 -5.123 -19.068 -2.335 1.00 0.00 C ATOM 458 C HIS A 30 -5.702 -18.092 -1.315 1.00 0.00 C ATOM 459 O HIS A 30 -4.978 -17.365 -0.634 1.00 0.00 O ATOM 460 CB HIS A 30 -3.664 -19.372 -1.995 1.00 0.00 C ATOM 461 CG HIS A 30 -3.190 -20.692 -2.521 1.00 0.00 C ATOM 462 ND1 HIS A 30 -3.197 -21.848 -1.770 1.00 0.00 N ATOM 463 CD2 HIS A 30 -2.694 -21.035 -3.733 1.00 0.00 C ATOM 464 CE1 HIS A 30 -2.724 -22.845 -2.496 1.00 0.00 C ATOM 465 NE2 HIS A 30 -2.412 -22.379 -3.692 1.00 0.00 N ATOM 0 H HIS A 30 -4.874 -17.576 -3.789 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.698 -19.993 -2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.033 -18.581 -2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.541 -19.356 -0.912 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.547 -20.375 -4.575 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.611 -23.868 -2.167 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.025 -22.928 -4.460 1.00 0.00 H new ATOM 473 N PRO A 31 -7.039 -18.073 -1.206 1.00 0.00 N ATOM 474 CA PRO A 31 -7.745 -17.193 -0.271 1.00 0.00 C ATOM 475 C PRO A 31 -7.533 -17.601 1.183 1.00 0.00 C ATOM 476 O PRO A 31 -7.180 -18.743 1.473 1.00 0.00 O ATOM 477 CB PRO A 31 -9.214 -17.361 -0.666 1.00 0.00 C ATOM 478 CG PRO A 31 -9.285 -18.708 -1.296 1.00 0.00 C ATOM 479 CD PRO A 31 -7.964 -18.913 -1.985 1.00 0.00 C ATOM 0 HA PRO A 31 -7.388 -16.165 -0.331 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.868 -17.296 0.204 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.529 -16.582 -1.360 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.458 -19.481 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.109 -18.763 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.663 -19.960 -1.973 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.004 -18.605 -3.030 1.00 0.00 H new ATOM 487 N LYS A 32 -7.752 -16.660 2.095 1.00 0.00 N ATOM 488 CA LYS A 32 -7.588 -16.920 3.520 1.00 0.00 C ATOM 489 C LYS A 32 -6.145 -17.295 3.841 1.00 0.00 C ATOM 490 O LYS A 32 -5.886 -18.073 4.759 1.00 0.00 O ATOM 491 CB LYS A 32 -8.529 -18.042 3.965 1.00 0.00 C ATOM 492 CG LYS A 32 -9.993 -17.635 3.985 1.00 0.00 C ATOM 493 CD LYS A 32 -10.778 -18.430 5.016 1.00 0.00 C ATOM 494 CE LYS A 32 -12.134 -17.798 5.291 1.00 0.00 C ATOM 495 NZ LYS A 32 -12.043 -16.705 6.299 1.00 0.00 N ATOM 0 H LYS A 32 -8.044 -15.709 1.872 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.837 -16.008 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.406 -18.894 3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.239 -18.374 4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.073 -16.571 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.428 -17.788 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.916 -19.451 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.208 -18.489 5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.545 -17.402 4.362 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.826 -18.562 5.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.988 -16.300 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.675 -17.087 7.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.403 -15.963 5.950 1.00 0.00 H new ATOM 509 N ASN A 33 -5.209 -16.736 3.080 1.00 0.00 N ATOM 510 CA ASN A 33 -3.792 -17.013 3.285 1.00 0.00 C ATOM 511 C ASN A 33 -2.962 -15.743 3.125 1.00 0.00 C ATOM 512 O ASN A 33 -2.803 -15.227 2.018 1.00 0.00 O ATOM 513 CB ASN A 33 -3.310 -18.077 2.297 1.00 0.00 C ATOM 514 CG ASN A 33 -1.904 -18.556 2.603 1.00 0.00 C ATOM 515 OD1 ASN A 33 -1.051 -17.777 3.029 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.656 -19.841 2.385 1.00 0.00 N ATOM 0 H ASN A 33 -5.406 -16.089 2.316 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.664 -17.386 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.993 -18.926 2.320 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.340 -17.671 1.286 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.728 -20.220 2.571 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.394 -20.450 2.031 1.00 0.00 H new ATOM 523 N PHE A 34 -2.435 -15.243 4.237 1.00 0.00 N ATOM 524 CA PHE A 34 -1.621 -14.033 4.221 1.00 0.00 C ATOM 525 C PHE A 34 -0.176 -14.354 3.849 1.00 0.00 C ATOM 526 O PHE A 34 0.342 -13.863 2.848 1.00 0.00 O ATOM 527 CB PHE A 34 -1.667 -13.344 5.587 1.00 0.00 C ATOM 528 CG PHE A 34 -3.047 -13.269 6.174 1.00 0.00 C ATOM 529 CD1 PHE A 34 -3.933 -12.281 5.775 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.459 -14.188 7.127 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.204 -12.212 6.313 1.00 0.00 C ATOM 532 CE2 PHE A 34 -4.729 -14.122 7.669 1.00 0.00 C ATOM 533 CZ PHE A 34 -5.602 -13.132 7.263 1.00 0.00 C ATOM 0 H PHE A 34 -2.557 -15.657 5.161 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.030 -13.360 3.468 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.016 -13.880 6.277 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.267 -12.335 5.490 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.627 -11.557 5.035 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.780 -14.964 7.449 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.886 -11.439 5.991 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.038 -14.844 8.410 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.594 -13.077 7.687 1.00 0.00 H new ATOM 543 N GLY A 35 0.469 -15.182 4.665 1.00 0.00 N ATOM 544 CA GLY A 35 1.847 -15.554 4.407 1.00 0.00 C ATOM 545 C GLY A 35 2.142 -15.691 2.926 1.00 0.00 C ATOM 546 O GLY A 35 3.141 -15.165 2.433 1.00 0.00 O ATOM 0 H GLY A 35 0.061 -15.602 5.500 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.510 -14.804 4.839 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.065 -16.498 4.907 1.00 0.00 H new ATOM 550 N LEU A 36 1.274 -16.403 2.215 1.00 0.00 N ATOM 551 CA LEU A 36 1.448 -16.610 0.781 1.00 0.00 C ATOM 552 C LEU A 36 1.410 -15.281 0.031 1.00 0.00 C ATOM 553 O LEU A 36 2.304 -14.979 -0.759 1.00 0.00 O ATOM 554 CB LEU A 36 0.360 -17.542 0.245 1.00 0.00 C ATOM 555 CG LEU A 36 0.619 -18.153 -1.133 1.00 0.00 C ATOM 556 CD1 LEU A 36 1.393 -19.455 -1.003 1.00 0.00 C ATOM 557 CD2 LEU A 36 -0.693 -18.381 -1.869 1.00 0.00 C ATOM 0 H LEU A 36 0.443 -16.846 2.608 1.00 0.00 H new ATOM 0 HA LEU A 36 2.423 -17.070 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.220 -18.353 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.578 -16.988 0.204 1.00 0.00 H new ATOM 0 HG LEU A 36 1.221 -17.453 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.568 -19.875 -1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.349 -19.263 -0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.818 -20.162 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.490 -18.816 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.320 -19.061 -1.292 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.210 -17.430 -1.995 1.00 0.00 H new ATOM 569 N ILE A 37 0.370 -14.495 0.285 1.00 0.00 N ATOM 570 CA ILE A 37 0.218 -13.198 -0.364 1.00 0.00 C ATOM 571 C ILE A 37 1.357 -12.257 0.014 1.00 0.00 C ATOM 572 O ILE A 37 2.127 -11.823 -0.843 1.00 0.00 O ATOM 573 CB ILE A 37 -1.123 -12.536 0.006 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.288 -13.460 -0.353 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.265 -11.196 -0.699 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.626 -12.972 0.157 1.00 0.00 C ATOM 0 H ILE A 37 -0.379 -14.733 0.935 1.00 0.00 H new ATOM 0 HA ILE A 37 0.240 -13.379 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.141 -12.361 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.338 -13.564 -1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.093 -14.452 0.054 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.218 -10.741 -0.427 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.450 -10.538 -0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.230 -11.347 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.405 -13.676 -0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.595 -12.895 1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.843 -11.993 -0.270 1.00 0.00 H new ATOM 588 N ALA A 38 1.459 -11.948 1.302 1.00 0.00 N ATOM 589 CA ALA A 38 2.507 -11.062 1.794 1.00 0.00 C ATOM 590 C ALA A 38 3.850 -11.389 1.152 1.00 0.00 C ATOM 591 O ALA A 38 4.629 -10.493 0.825 1.00 0.00 O ATOM 592 CB ALA A 38 2.607 -11.153 3.309 1.00 0.00 C ATOM 0 H ALA A 38 0.829 -12.298 2.024 1.00 0.00 H new ATOM 0 HA ALA A 38 2.243 -10.041 1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.394 -10.486 3.662 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.656 -10.861 3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.843 -12.177 3.597 1.00 0.00 H new ATOM 598 N SER A 39 4.116 -12.681 0.974 1.00 0.00 N ATOM 599 CA SER A 39 5.368 -13.127 0.374 1.00 0.00 C ATOM 600 C SER A 39 5.739 -12.255 -0.822 1.00 0.00 C ATOM 601 O SER A 39 6.843 -11.715 -0.893 1.00 0.00 O ATOM 602 CB SER A 39 5.257 -14.589 -0.060 1.00 0.00 C ATOM 603 OG SER A 39 6.493 -15.068 -0.562 1.00 0.00 O ATOM 0 H SER A 39 3.482 -13.435 1.237 1.00 0.00 H new ATOM 0 HA SER A 39 6.154 -13.037 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.944 -15.200 0.787 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.488 -14.687 -0.826 1.00 0.00 H new ATOM 0 HG SER A 39 6.396 -16.005 -0.831 1.00 0.00 H new ATOM 609 N TYR A 40 4.808 -12.125 -1.761 1.00 0.00 N ATOM 610 CA TYR A 40 5.037 -11.321 -2.956 1.00 0.00 C ATOM 611 C TYR A 40 5.306 -9.865 -2.591 1.00 0.00 C ATOM 612 O TYR A 40 6.221 -9.237 -3.127 1.00 0.00 O ATOM 613 CB TYR A 40 3.830 -11.410 -3.893 1.00 0.00 C ATOM 614 CG TYR A 40 3.625 -12.783 -4.489 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.026 -13.799 -3.753 1.00 0.00 C ATOM 616 CD2 TYR A 40 4.028 -13.066 -5.788 1.00 0.00 C ATOM 617 CE1 TYR A 40 2.837 -15.056 -4.293 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.842 -14.321 -6.337 1.00 0.00 C ATOM 619 CZ TYR A 40 3.247 -15.312 -5.585 1.00 0.00 C ATOM 620 OH TYR A 40 3.059 -16.562 -6.127 1.00 0.00 O ATOM 0 H TYR A 40 3.889 -12.565 -1.718 1.00 0.00 H new ATOM 0 HA TYR A 40 5.916 -11.716 -3.466 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.933 -11.124 -3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.953 -10.688 -4.700 1.00 0.00 H new ATOM 0 HD1 TYR A 40 2.703 -13.602 -2.741 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.495 -12.292 -6.379 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.371 -15.834 -3.707 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.161 -14.524 -7.349 1.00 0.00 H new ATOM 0 HH TYR A 40 3.402 -16.576 -7.045 1.00 0.00 H new ATOM 630 N LEU A 41 4.505 -9.333 -1.675 1.00 0.00 N ATOM 631 CA LEU A 41 4.656 -7.951 -1.236 1.00 0.00 C ATOM 632 C LEU A 41 5.695 -7.842 -0.125 1.00 0.00 C ATOM 633 O LEU A 41 5.415 -8.155 1.032 1.00 0.00 O ATOM 634 CB LEU A 41 3.314 -7.399 -0.750 1.00 0.00 C ATOM 635 CG LEU A 41 2.159 -7.468 -1.750 1.00 0.00 C ATOM 636 CD1 LEU A 41 0.830 -7.242 -1.046 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.355 -6.449 -2.862 1.00 0.00 C ATOM 0 H LEU A 41 3.744 -9.838 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 41 4.998 -7.362 -2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.024 -7.944 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.456 -6.358 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 41 2.147 -8.463 -2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.020 -7.295 -1.773 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.686 -8.010 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.831 -6.260 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.524 -6.512 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.393 -5.447 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.289 -6.656 -3.385 1.00 0.00 H new ATOM 649 N GLU A 42 6.895 -7.397 -0.484 1.00 0.00 N ATOM 650 CA GLU A 42 7.975 -7.247 0.483 1.00 0.00 C ATOM 651 C GLU A 42 7.701 -6.080 1.428 1.00 0.00 C ATOM 652 O GLU A 42 7.701 -6.242 2.648 1.00 0.00 O ATOM 653 CB GLU A 42 9.308 -7.033 -0.236 1.00 0.00 C ATOM 654 CG GLU A 42 10.295 -6.185 0.549 1.00 0.00 C ATOM 655 CD GLU A 42 11.738 -6.557 0.267 1.00 0.00 C ATOM 656 OE1 GLU A 42 12.220 -7.546 0.857 1.00 0.00 O ATOM 657 OE2 GLU A 42 12.384 -5.859 -0.542 1.00 0.00 O ATOM 0 H GLU A 42 7.143 -7.134 -1.438 1.00 0.00 H new ATOM 0 HA GLU A 42 8.031 -8.163 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.760 -8.003 -0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.119 -6.558 -1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.140 -5.134 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.097 -6.297 1.615 1.00 0.00 H new ATOM 664 N ARG A 43 7.469 -4.905 0.853 1.00 0.00 N ATOM 665 CA ARG A 43 7.196 -3.709 1.643 1.00 0.00 C ATOM 666 C ARG A 43 6.259 -4.027 2.804 1.00 0.00 C ATOM 667 O ARG A 43 6.535 -3.678 3.953 1.00 0.00 O ATOM 668 CB ARG A 43 6.582 -2.619 0.762 1.00 0.00 C ATOM 669 CG ARG A 43 7.355 -2.366 -0.522 1.00 0.00 C ATOM 670 CD ARG A 43 7.037 -0.997 -1.103 1.00 0.00 C ATOM 671 NE ARG A 43 7.601 0.082 -0.299 1.00 0.00 N ATOM 672 CZ ARG A 43 7.841 1.302 -0.770 1.00 0.00 C ATOM 673 NH1 ARG A 43 7.568 1.593 -2.035 1.00 0.00 N ATOM 674 NH2 ARG A 43 8.356 2.232 0.024 1.00 0.00 N ATOM 0 H ARG A 43 7.464 -4.755 -0.156 1.00 0.00 H new ATOM 0 HA ARG A 43 8.141 -3.349 2.049 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.559 -2.900 0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.527 -1.691 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.424 -2.439 -0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.112 -3.138 -1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.428 -0.935 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.956 -0.873 -1.169 1.00 0.00 H new ATOM 0 HE ARG A 43 7.823 -0.110 0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.173 0.880 -2.649 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.753 2.530 -2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.568 2.011 0.997 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.540 3.168 -0.339 1.00 0.00 H new ATOM 688 N LYS A 44 5.150 -4.691 2.498 1.00 0.00 N ATOM 689 CA LYS A 44 4.171 -5.058 3.515 1.00 0.00 C ATOM 690 C LYS A 44 4.680 -6.216 4.367 1.00 0.00 C ATOM 691 O LYS A 44 5.740 -6.780 4.095 1.00 0.00 O ATOM 692 CB LYS A 44 2.842 -5.439 2.859 1.00 0.00 C ATOM 693 CG LYS A 44 2.224 -4.319 2.041 1.00 0.00 C ATOM 694 CD LYS A 44 1.523 -3.302 2.926 1.00 0.00 C ATOM 695 CE LYS A 44 0.970 -2.142 2.113 1.00 0.00 C ATOM 696 NZ LYS A 44 0.620 -0.979 2.974 1.00 0.00 N ATOM 0 H LYS A 44 4.906 -4.987 1.553 1.00 0.00 H new ATOM 0 HA LYS A 44 4.015 -4.195 4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.999 -6.304 2.215 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.138 -5.743 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.000 -3.822 1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.511 -4.737 1.331 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.711 -3.788 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.222 -2.924 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.706 -1.835 1.370 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.085 -2.470 1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.867 -0.096 2.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.400 -0.990 3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.149 -1.037 3.868 1.00 0.00 H new ATOM 710 N SER A 45 3.918 -6.566 5.398 1.00 0.00 N ATOM 711 CA SER A 45 4.294 -7.656 6.291 1.00 0.00 C ATOM 712 C SER A 45 3.096 -8.556 6.585 1.00 0.00 C ATOM 713 O SER A 45 1.957 -8.217 6.261 1.00 0.00 O ATOM 714 CB SER A 45 4.860 -7.099 7.599 1.00 0.00 C ATOM 715 OG SER A 45 5.716 -5.997 7.355 1.00 0.00 O ATOM 0 H SER A 45 3.037 -6.111 5.636 1.00 0.00 H new ATOM 0 HA SER A 45 5.061 -8.251 5.795 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.042 -6.791 8.251 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.409 -7.881 8.124 1.00 0.00 H new ATOM 0 HG SER A 45 6.064 -5.658 8.206 1.00 0.00 H new ATOM 721 N VAL A 46 3.363 -9.702 7.200 1.00 0.00 N ATOM 722 CA VAL A 46 2.309 -10.651 7.539 1.00 0.00 C ATOM 723 C VAL A 46 1.282 -10.021 8.474 1.00 0.00 C ATOM 724 O VAL A 46 0.091 -9.948 8.170 1.00 0.00 O ATOM 725 CB VAL A 46 2.884 -11.915 8.204 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.904 -12.477 9.223 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.229 -12.960 7.153 1.00 0.00 C ATOM 0 H VAL A 46 4.300 -9.997 7.474 1.00 0.00 H new ATOM 0 HA VAL A 46 1.823 -10.930 6.604 1.00 0.00 H new ATOM 0 HB VAL A 46 3.800 -11.643 8.728 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.328 -13.370 9.682 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.711 -11.730 9.993 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.969 -12.734 8.725 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.634 -13.847 7.641 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.330 -13.229 6.599 1.00 0.00 H new ATOM 0 HG23 VAL A 46 3.971 -12.553 6.465 1.00 0.00 H new ATOM 737 N PRO A 47 1.752 -9.555 9.640 1.00 0.00 N ATOM 738 CA PRO A 47 0.892 -8.920 10.644 1.00 0.00 C ATOM 739 C PRO A 47 0.380 -7.557 10.191 1.00 0.00 C ATOM 740 O PRO A 47 -0.648 -7.078 10.671 1.00 0.00 O ATOM 741 CB PRO A 47 1.813 -8.771 11.857 1.00 0.00 C ATOM 742 CG PRO A 47 3.188 -8.724 11.286 1.00 0.00 C ATOM 743 CD PRO A 47 3.160 -9.608 10.069 1.00 0.00 C ATOM 0 HA PRO A 47 -0.005 -9.507 10.843 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.586 -7.864 12.417 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.699 -9.608 12.546 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.466 -7.704 11.021 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.923 -9.078 12.009 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.831 -9.242 9.292 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.470 -10.626 10.305 1.00 0.00 H new ATOM 751 N ASP A 48 1.104 -6.936 9.266 1.00 0.00 N ATOM 752 CA ASP A 48 0.722 -5.627 8.747 1.00 0.00 C ATOM 753 C ASP A 48 -0.483 -5.741 7.819 1.00 0.00 C ATOM 754 O ASP A 48 -1.471 -5.023 7.977 1.00 0.00 O ATOM 755 CB ASP A 48 1.896 -4.988 8.004 1.00 0.00 C ATOM 756 CG ASP A 48 2.851 -4.270 8.938 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.340 -4.910 9.893 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.110 -3.070 8.714 1.00 0.00 O ATOM 0 H ASP A 48 1.958 -7.318 8.860 1.00 0.00 H new ATOM 0 HA ASP A 48 0.448 -4.994 9.591 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.439 -5.759 7.457 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.514 -4.282 7.266 1.00 0.00 H new ATOM 763 N CYS A 49 -0.393 -6.646 6.851 1.00 0.00 N ATOM 764 CA CYS A 49 -1.476 -6.853 5.895 1.00 0.00 C ATOM 765 C CYS A 49 -2.807 -7.044 6.614 1.00 0.00 C ATOM 766 O CYS A 49 -3.810 -6.424 6.261 1.00 0.00 O ATOM 767 CB CYS A 49 -1.180 -8.066 5.012 1.00 0.00 C ATOM 768 SG CYS A 49 0.025 -7.750 3.702 1.00 0.00 S ATOM 0 H CYS A 49 0.418 -7.248 6.707 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.548 -5.965 5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.813 -8.878 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.111 -8.408 4.560 1.00 0.00 H new ATOM 0 HG CYS A 49 1.228 -7.850 4.185 1.00 0.00 H new ATOM 774 N VAL A 50 -2.809 -7.908 7.624 1.00 0.00 N ATOM 775 CA VAL A 50 -4.017 -8.184 8.393 1.00 0.00 C ATOM 776 C VAL A 50 -4.855 -6.921 8.568 1.00 0.00 C ATOM 777 O VAL A 50 -5.988 -6.844 8.091 1.00 0.00 O ATOM 778 CB VAL A 50 -3.680 -8.759 9.781 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.943 -8.921 10.613 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.948 -10.085 9.644 1.00 0.00 C ATOM 0 H VAL A 50 -1.987 -8.429 7.929 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.589 -8.923 7.832 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.022 -8.058 10.296 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.685 -9.329 11.590 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.422 -7.950 10.740 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.628 -9.600 10.106 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.717 -10.477 10.634 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.579 -10.796 9.110 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.022 -9.934 9.089 1.00 0.00 H new ATOM 790 N LEU A 51 -4.291 -5.934 9.255 1.00 0.00 N ATOM 791 CA LEU A 51 -4.986 -4.673 9.493 1.00 0.00 C ATOM 792 C LEU A 51 -5.706 -4.201 8.233 1.00 0.00 C ATOM 793 O LEU A 51 -6.933 -4.111 8.204 1.00 0.00 O ATOM 794 CB LEU A 51 -3.998 -3.604 9.961 1.00 0.00 C ATOM 795 CG LEU A 51 -4.562 -2.529 10.891 1.00 0.00 C ATOM 796 CD1 LEU A 51 -3.437 -1.802 11.610 1.00 0.00 C ATOM 797 CD2 LEU A 51 -5.423 -1.546 10.111 1.00 0.00 C ATOM 0 H LEU A 51 -3.355 -5.982 9.657 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.729 -4.838 10.273 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.172 -4.100 10.471 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.581 -3.113 9.082 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.189 -3.015 11.639 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.857 -1.041 12.267 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.863 -2.515 12.201 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.783 -1.328 10.878 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -5.816 -0.788 10.789 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.820 -1.066 9.341 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.251 -2.079 9.644 1.00 0.00 H new ATOM 809 N TYR A 52 -4.934 -3.904 7.194 1.00 0.00 N ATOM 810 CA TYR A 52 -5.497 -3.442 5.931 1.00 0.00 C ATOM 811 C TYR A 52 -6.722 -4.266 5.547 1.00 0.00 C ATOM 812 O TYR A 52 -7.746 -3.721 5.132 1.00 0.00 O ATOM 813 CB TYR A 52 -4.447 -3.519 4.822 1.00 0.00 C ATOM 814 CG TYR A 52 -5.038 -3.675 3.439 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.478 -4.912 2.985 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.158 -2.584 2.586 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.018 -5.059 1.722 1.00 0.00 C ATOM 818 CE2 TYR A 52 -5.698 -2.722 1.322 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.126 -3.961 0.894 1.00 0.00 C ATOM 820 OH TYR A 52 -6.665 -4.103 -0.364 1.00 0.00 O ATOM 0 H TYR A 52 -3.916 -3.975 7.201 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.806 -2.404 6.058 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.837 -2.616 4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -3.782 -4.359 5.021 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.396 -5.774 3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -4.823 -1.612 2.917 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -6.354 -6.028 1.385 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -5.785 -1.864 0.672 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.986 -4.464 -0.972 1.00 0.00 H new ATOM 830 N TYR A 53 -6.609 -5.582 5.688 1.00 0.00 N ATOM 831 CA TYR A 53 -7.706 -6.484 5.354 1.00 0.00 C ATOM 832 C TYR A 53 -8.975 -6.099 6.107 1.00 0.00 C ATOM 833 O TYR A 53 -10.061 -6.044 5.529 1.00 0.00 O ATOM 834 CB TYR A 53 -7.323 -7.928 5.680 1.00 0.00 C ATOM 835 CG TYR A 53 -8.276 -8.951 5.104 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.615 -8.969 5.474 1.00 0.00 C ATOM 837 CD2 TYR A 53 -7.836 -9.901 4.191 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.489 -9.901 4.950 1.00 0.00 C ATOM 839 CE2 TYR A 53 -8.703 -10.839 3.661 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.028 -10.834 4.044 1.00 0.00 C ATOM 841 OH TYR A 53 -10.894 -11.766 3.520 1.00 0.00 O ATOM 0 H TYR A 53 -5.769 -6.048 6.031 1.00 0.00 H new ATOM 0 HA TYR A 53 -7.900 -6.400 4.285 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.320 -8.124 5.301 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.284 -8.049 6.763 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.979 -8.241 6.184 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.799 -9.907 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.527 -9.900 5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.345 -11.571 2.952 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.471 -12.213 2.757 1.00 0.00 H new ATOM 851 N TYR A 54 -8.830 -5.832 7.401 1.00 0.00 N ATOM 852 CA TYR A 54 -9.965 -5.454 8.235 1.00 0.00 C ATOM 853 C TYR A 54 -10.560 -4.127 7.776 1.00 0.00 C ATOM 854 O TYR A 54 -11.765 -4.020 7.543 1.00 0.00 O ATOM 855 CB TYR A 54 -9.536 -5.355 9.700 1.00 0.00 C ATOM 856 CG TYR A 54 -9.398 -6.697 10.383 1.00 0.00 C ATOM 857 CD1 TYR A 54 -10.497 -7.531 10.549 1.00 0.00 C ATOM 858 CD2 TYR A 54 -8.168 -7.132 10.861 1.00 0.00 C ATOM 859 CE1 TYR A 54 -10.376 -8.757 11.173 1.00 0.00 C ATOM 860 CE2 TYR A 54 -8.037 -8.358 11.485 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.143 -9.167 11.639 1.00 0.00 C ATOM 862 OH TYR A 54 -9.018 -10.389 12.260 1.00 0.00 O ATOM 0 H TYR A 54 -7.938 -5.870 7.894 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.729 -6.226 8.138 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.583 -4.829 9.756 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -10.265 -4.754 10.243 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -11.463 -7.215 10.184 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -7.299 -6.501 10.743 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -11.241 -9.392 11.296 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.073 -8.681 11.850 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.085 -10.526 12.527 1.00 0.00 H new ATOM 872 N LEU A 55 -9.707 -3.116 7.649 1.00 0.00 N ATOM 873 CA LEU A 55 -10.146 -1.794 7.217 1.00 0.00 C ATOM 874 C LEU A 55 -11.148 -1.900 6.072 1.00 0.00 C ATOM 875 O LEU A 55 -12.267 -1.393 6.161 1.00 0.00 O ATOM 876 CB LEU A 55 -8.945 -0.952 6.783 1.00 0.00 C ATOM 877 CG LEU A 55 -7.783 -0.881 7.774 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.625 -0.092 7.183 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.238 -0.260 9.087 1.00 0.00 C ATOM 0 H LEU A 55 -8.707 -3.187 7.839 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.636 -1.308 8.060 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.569 -1.350 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.290 0.063 6.585 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.440 -1.896 7.975 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.807 -0.052 7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.282 -0.579 6.270 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.955 0.921 6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.398 -0.218 9.780 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.608 0.749 8.903 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.035 -0.866 9.519 1.00 0.00 H new ATOM 891 N THR A 56 -10.739 -2.564 4.995 1.00 0.00 N ATOM 892 CA THR A 56 -11.601 -2.737 3.832 1.00 0.00 C ATOM 893 C THR A 56 -12.854 -3.527 4.189 1.00 0.00 C ATOM 894 O THR A 56 -13.958 -3.188 3.762 1.00 0.00 O ATOM 895 CB THR A 56 -10.862 -3.458 2.689 1.00 0.00 C ATOM 896 OG1 THR A 56 -10.397 -4.737 3.135 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.685 -2.629 2.197 1.00 0.00 C ATOM 0 H THR A 56 -9.817 -2.990 4.904 1.00 0.00 H new ATOM 0 HA THR A 56 -11.887 -1.739 3.499 1.00 0.00 H new ATOM 0 HB THR A 56 -11.561 -3.594 1.864 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.478 -4.793 4.110 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.179 -3.159 1.390 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.045 -1.668 1.830 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.987 -2.466 3.018 1.00 0.00 H new