USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 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 15 ASN :FLIP amide:sc= -0.367 F(o=-1.1,f=-0.37) USER MOD Single : A 16 GLN : amide:sc= 0.554 K(o=0.55,f=-0.23) USER MOD Single : A 17 SER OG : rot -57:sc= 1.05 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.627 (180deg=-1.39!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 82:sc= 0.849 USER MOD Single : A 44 THR OG1 : rot 167:sc= 0.493 USER MOD Single : A 46 ASN : amide:sc= 0.78 K(o=0.78,f=-0.019) USER MOD Single : A 52 THR OG1 : rot -6:sc= 1.16 USER MOD Single : A 56 LYS NZ :NH3+ -150:sc= -0.295 (180deg=-1.32!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 164 N GLY A 12 48.475 -0.911 -11.906 1.00 1.00 N ATOM 165 CA GLY A 12 47.395 -0.576 -10.987 1.00 1.00 C ATOM 166 C GLY A 12 46.234 -1.552 -11.135 1.00 1.00 C ATOM 167 O GLY A 12 45.084 -1.212 -10.854 1.00 1.00 O ATOM 0 HA2 GLY A 12 47.765 -0.597 -9.962 1.00 1.00 H new ATOM 0 HA3 GLY A 12 47.049 0.439 -11.181 1.00 1.00 H new ATOM 171 N ALA A 13 46.548 -2.766 -11.578 1.00 1.00 N ATOM 172 CA ALA A 13 45.532 -3.797 -11.762 1.00 1.00 C ATOM 173 C ALA A 13 45.890 -5.042 -10.959 1.00 1.00 C ATOM 174 O ALA A 13 45.011 -5.780 -10.514 1.00 1.00 O ATOM 175 CB ALA A 13 45.418 -4.160 -13.245 1.00 1.00 C ATOM 0 H ALA A 13 47.496 -3.059 -11.816 1.00 1.00 H new ATOM 0 HA ALA A 13 44.576 -3.409 -11.410 1.00 1.00 H new ATOM 0 HB1 ALA A 13 44.658 -4.930 -13.374 1.00 1.00 H new ATOM 0 HB2 ALA A 13 45.138 -3.275 -13.816 1.00 1.00 H new ATOM 0 HB3 ALA A 13 46.377 -4.534 -13.603 1.00 1.00 H new ATOM 181 N ASP A 14 47.186 -5.268 -10.778 1.00 1.00 N ATOM 182 CA ASP A 14 47.653 -6.426 -10.024 1.00 1.00 C ATOM 183 C ASP A 14 48.067 -6.013 -8.615 1.00 1.00 C ATOM 184 O ASP A 14 48.063 -6.828 -7.692 1.00 1.00 O ATOM 185 CB ASP A 14 48.841 -7.071 -10.740 1.00 1.00 C ATOM 186 CG ASP A 14 48.346 -7.961 -11.875 1.00 1.00 C ATOM 187 OD1 ASP A 14 47.892 -7.420 -12.870 1.00 1.00 O ATOM 188 OD2 ASP A 14 48.427 -9.170 -11.732 1.00 1.00 O ATOM 0 H ASP A 14 47.928 -4.669 -11.140 1.00 1.00 H new ATOM 0 HA ASP A 14 46.838 -7.146 -9.955 1.00 1.00 H new ATOM 0 HB2 ASP A 14 49.501 -6.299 -11.134 1.00 1.00 H new ATOM 0 HB3 ASP A 14 49.426 -7.660 -10.033 1.00 1.00 H new ATOM 193 N ASN A 15 48.422 -4.742 -8.459 1.00 1.00 N ATOM 194 CA ASN A 15 48.837 -4.228 -7.158 1.00 1.00 C ATOM 195 C ASN A 15 47.841 -4.638 -6.079 1.00 1.00 C ATOM 196 O ASN A 15 48.167 -4.648 -4.892 1.00 1.00 O ATOM 197 CB ASN A 15 48.938 -2.703 -7.211 1.00 1.00 C ATOM 198 CG ASN A 15 48.928 -2.129 -5.798 1.00 1.00 C ATOM 199 OD1 ASN A 15 47.788 -1.907 -5.203 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 49.986 -1.873 -5.223 1.00 1.00 N flip ATOM 0 H ASN A 15 48.431 -4.053 -9.211 1.00 1.00 H new ATOM 0 HA ASN A 15 49.812 -4.649 -6.913 1.00 1.00 H new ATOM 0 HB2 ASN A 15 49.853 -2.409 -7.725 1.00 1.00 H new ATOM 0 HB3 ASN A 15 48.105 -2.295 -7.784 1.00 1.00 H new ATOM 0 HD21 ASN A 15 50.876 -2.048 -5.690 1.00 1.00 H new ATOM 0 HD22 ASN A 15 49.973 -1.486 -4.279 1.00 1.00 H new ATOM 207 N GLN A 16 46.626 -4.974 -6.499 1.00 1.00 N ATOM 208 CA GLN A 16 45.590 -5.385 -5.559 1.00 1.00 C ATOM 209 C GLN A 16 45.562 -6.904 -5.421 1.00 1.00 C ATOM 210 O GLN A 16 45.141 -7.436 -4.394 1.00 1.00 O ATOM 211 CB GLN A 16 44.224 -4.889 -6.038 1.00 1.00 C ATOM 212 CG GLN A 16 43.789 -5.694 -7.262 1.00 1.00 C ATOM 213 CD GLN A 16 42.759 -4.907 -8.067 1.00 1.00 C ATOM 214 OE1 GLN A 16 41.652 -4.662 -7.588 1.00 1.00 O ATOM 215 NE2 GLN A 16 43.061 -4.491 -9.267 1.00 1.00 N ATOM 0 H GLN A 16 46.336 -4.970 -7.477 1.00 1.00 H new ATOM 0 HA GLN A 16 45.815 -4.948 -4.586 1.00 1.00 H new ATOM 0 HB2 GLN A 16 43.488 -4.993 -5.241 1.00 1.00 H new ATOM 0 HB3 GLN A 16 44.277 -3.829 -6.287 1.00 1.00 H new ATOM 0 HG2 GLN A 16 44.654 -5.919 -7.885 1.00 1.00 H new ATOM 0 HG3 GLN A 16 43.365 -6.648 -6.948 1.00 1.00 H new ATOM 0 HE21 GLN A 16 43.979 -4.695 -9.662 1.00 1.00 H new ATOM 0 HE22 GLN A 16 42.379 -3.962 -9.810 1.00 1.00 H new ATOM 224 N SER A 17 46.013 -7.595 -6.462 1.00 1.00 N ATOM 225 CA SER A 17 46.035 -9.054 -6.446 1.00 1.00 C ATOM 226 C SER A 17 47.103 -9.562 -5.484 1.00 1.00 C ATOM 227 O SER A 17 46.887 -10.534 -4.759 1.00 1.00 O ATOM 228 CB SER A 17 46.316 -9.587 -7.851 1.00 1.00 C ATOM 229 OG SER A 17 47.713 -9.521 -8.108 1.00 1.00 O ATOM 0 H SER A 17 46.366 -7.173 -7.321 1.00 1.00 H new ATOM 0 HA SER A 17 45.061 -9.410 -6.111 1.00 1.00 H new ATOM 0 HB2 SER A 17 45.967 -10.616 -7.939 1.00 1.00 H new ATOM 0 HB3 SER A 17 45.770 -9.001 -8.591 1.00 1.00 H new ATOM 0 HG SER A 17 48.022 -8.597 -8.003 1.00 1.00 H new ATOM 235 N GLU A 18 48.256 -8.901 -5.483 1.00 1.00 N ATOM 236 CA GLU A 18 49.351 -9.295 -4.605 1.00 1.00 C ATOM 237 C GLU A 18 48.826 -9.646 -3.218 1.00 1.00 C ATOM 238 O GLU A 18 49.458 -10.397 -2.475 1.00 1.00 O ATOM 239 CB GLU A 18 50.369 -8.157 -4.496 1.00 1.00 C ATOM 240 CG GLU A 18 50.840 -7.757 -5.894 1.00 1.00 C ATOM 241 CD GLU A 18 51.888 -6.654 -5.796 1.00 1.00 C ATOM 242 OE1 GLU A 18 51.513 -5.533 -5.493 1.00 1.00 O ATOM 243 OE2 GLU A 18 53.050 -6.946 -6.024 1.00 1.00 O ATOM 0 H GLU A 18 48.455 -8.095 -6.076 1.00 1.00 H new ATOM 0 HA GLU A 18 49.834 -10.174 -5.030 1.00 1.00 H new ATOM 0 HB2 GLU A 18 49.920 -7.300 -3.993 1.00 1.00 H new ATOM 0 HB3 GLU A 18 51.219 -8.472 -3.891 1.00 1.00 H new ATOM 0 HG2 GLU A 18 51.258 -8.623 -6.407 1.00 1.00 H new ATOM 0 HG3 GLU A 18 49.993 -7.413 -6.488 1.00 1.00 H new ATOM 250 N CYS A 19 47.666 -9.097 -2.873 1.00 1.00 N ATOM 251 CA CYS A 19 47.064 -9.359 -1.571 1.00 1.00 C ATOM 252 C CYS A 19 46.295 -10.676 -1.591 1.00 1.00 C ATOM 253 O CYS A 19 46.287 -11.416 -0.607 1.00 1.00 O ATOM 254 CB CYS A 19 46.117 -8.219 -1.194 1.00 1.00 C ATOM 255 SG CYS A 19 46.192 -7.937 0.592 1.00 1.00 S ATOM 0 H CYS A 19 47.127 -8.472 -3.472 1.00 1.00 H new ATOM 0 HA CYS A 19 47.861 -9.428 -0.831 1.00 1.00 H new ATOM 0 HB2 CYS A 19 46.394 -7.310 -1.728 1.00 1.00 H new ATOM 0 HB3 CYS A 19 45.098 -8.465 -1.491 1.00 1.00 H new ATOM 0 HG CYS A 19 45.388 -6.967 0.912 1.00 1.00 H new ATOM 261 N GLU A 20 45.650 -10.962 -2.717 1.00 1.00 N ATOM 262 CA GLU A 20 44.880 -12.193 -2.854 1.00 1.00 C ATOM 263 C GLU A 20 45.685 -13.247 -3.608 1.00 1.00 C ATOM 264 O GLU A 20 45.197 -14.346 -3.869 1.00 1.00 O ATOM 265 CB GLU A 20 43.575 -11.913 -3.602 1.00 1.00 C ATOM 266 CG GLU A 20 42.780 -10.839 -2.856 1.00 1.00 C ATOM 267 CD GLU A 20 41.484 -11.434 -2.314 1.00 1.00 C ATOM 268 OE1 GLU A 20 40.800 -12.103 -3.071 1.00 1.00 O ATOM 269 OE2 GLU A 20 41.195 -11.211 -1.150 1.00 1.00 O ATOM 0 H GLU A 20 45.645 -10.363 -3.543 1.00 1.00 H new ATOM 0 HA GLU A 20 44.653 -12.570 -1.857 1.00 1.00 H new ATOM 0 HB2 GLU A 20 43.790 -11.582 -4.618 1.00 1.00 H new ATOM 0 HB3 GLU A 20 42.986 -12.827 -3.682 1.00 1.00 H new ATOM 0 HG2 GLU A 20 43.376 -10.437 -2.037 1.00 1.00 H new ATOM 0 HG3 GLU A 20 42.557 -10.009 -3.526 1.00 1.00 H new ATOM 276 N TYR A 21 46.920 -12.903 -3.958 1.00 1.00 N ATOM 277 CA TYR A 21 47.785 -13.827 -4.683 1.00 1.00 C ATOM 278 C TYR A 21 48.319 -14.907 -3.747 1.00 1.00 C ATOM 279 O TYR A 21 47.989 -16.084 -3.889 1.00 1.00 O ATOM 280 CB TYR A 21 48.955 -13.067 -5.309 1.00 1.00 C ATOM 281 CG TYR A 21 49.665 -13.961 -6.297 1.00 1.00 C ATOM 282 CD1 TYR A 21 50.627 -14.874 -5.850 1.00 1.00 C ATOM 283 CD2 TYR A 21 49.361 -13.877 -7.662 1.00 1.00 C ATOM 284 CE1 TYR A 21 51.285 -15.703 -6.767 1.00 1.00 C ATOM 285 CE2 TYR A 21 50.018 -14.705 -8.578 1.00 1.00 C ATOM 286 CZ TYR A 21 50.981 -15.618 -8.131 1.00 1.00 C ATOM 287 OH TYR A 21 51.629 -16.435 -9.035 1.00 1.00 O ATOM 0 H TYR A 21 47.342 -11.997 -3.753 1.00 1.00 H new ATOM 0 HA TYR A 21 47.199 -14.301 -5.470 1.00 1.00 H new ATOM 0 HB2 TYR A 21 48.593 -12.169 -5.810 1.00 1.00 H new ATOM 0 HB3 TYR A 21 49.648 -12.742 -4.533 1.00 1.00 H new ATOM 0 HD1 TYR A 21 50.862 -14.939 -4.798 1.00 1.00 H new ATOM 0 HD2 TYR A 21 48.619 -13.172 -8.007 1.00 1.00 H new ATOM 0 HE1 TYR A 21 52.027 -16.408 -6.422 1.00 1.00 H new ATOM 0 HE2 TYR A 21 49.783 -14.640 -9.630 1.00 1.00 H new ATOM 0 HH TYR A 21 51.299 -16.249 -9.939 1.00 1.00 H new ATOM 297 N THR A 22 49.145 -14.497 -2.790 1.00 1.00 N ATOM 298 CA THR A 22 49.720 -15.438 -1.836 1.00 1.00 C ATOM 299 C THR A 22 48.634 -16.329 -1.243 1.00 1.00 C ATOM 300 O THR A 22 48.916 -17.413 -0.731 1.00 1.00 O ATOM 301 CB THR A 22 50.429 -14.677 -0.714 1.00 1.00 C ATOM 302 OG1 THR A 22 49.616 -13.591 -0.294 1.00 1.00 O ATOM 303 CG2 THR A 22 51.771 -14.147 -1.222 1.00 1.00 C ATOM 0 H THR A 22 49.430 -13.527 -2.655 1.00 1.00 H new ATOM 0 HA THR A 22 50.441 -16.064 -2.361 1.00 1.00 H new ATOM 0 HB THR A 22 50.602 -15.348 0.127 1.00 1.00 H new ATOM 0 HG1 THR A 22 50.068 -13.103 0.426 1.00 1.00 H new ATOM 0 HG21 THR A 22 52.275 -13.605 -0.422 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.394 -14.982 -1.543 1.00 1.00 H new ATOM 0 HG23 THR A 22 51.602 -13.476 -2.064 1.00 1.00 H new ATOM 311 N ASP A 23 47.391 -15.865 -1.313 1.00 1.00 N ATOM 312 CA ASP A 23 46.269 -16.628 -0.778 1.00 1.00 C ATOM 313 C ASP A 23 45.655 -17.508 -1.863 1.00 1.00 C ATOM 314 O ASP A 23 45.416 -18.697 -1.650 1.00 1.00 O ATOM 315 CB ASP A 23 45.205 -15.677 -0.228 1.00 1.00 C ATOM 316 CG ASP A 23 45.179 -15.748 1.295 1.00 1.00 C ATOM 317 OD1 ASP A 23 46.247 -15.772 1.885 1.00 1.00 O ATOM 318 OD2 ASP A 23 44.093 -15.777 1.849 1.00 1.00 O ATOM 0 H ASP A 23 47.136 -14.971 -1.732 1.00 1.00 H new ATOM 0 HA ASP A 23 46.637 -17.265 0.027 1.00 1.00 H new ATOM 0 HB2 ASP A 23 45.416 -14.657 -0.549 1.00 1.00 H new ATOM 0 HB3 ASP A 23 44.227 -15.941 -0.629 1.00 1.00 H new ATOM 323 N TRP A 24 45.401 -16.916 -3.025 1.00 1.00 N ATOM 324 CA TRP A 24 44.815 -17.656 -4.136 1.00 1.00 C ATOM 325 C TRP A 24 45.511 -19.002 -4.311 1.00 1.00 C ATOM 326 O TRP A 24 44.860 -20.043 -4.393 1.00 1.00 O ATOM 327 CB TRP A 24 44.938 -16.844 -5.427 1.00 1.00 C ATOM 328 CG TRP A 24 45.234 -17.764 -6.568 1.00 1.00 C ATOM 329 CD1 TRP A 24 44.307 -18.456 -7.268 1.00 1.00 C ATOM 330 CD2 TRP A 24 46.525 -18.101 -7.153 1.00 1.00 C ATOM 331 NE1 TRP A 24 44.947 -19.198 -8.245 1.00 1.00 N ATOM 332 CE2 TRP A 24 46.315 -19.013 -8.214 1.00 1.00 C ATOM 333 CE3 TRP A 24 47.846 -17.710 -6.867 1.00 1.00 C ATOM 334 CZ2 TRP A 24 47.376 -19.518 -8.966 1.00 1.00 C ATOM 335 CZ3 TRP A 24 48.916 -18.216 -7.622 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.682 -19.119 -8.669 1.00 1.00 C ATOM 0 H TRP A 24 45.590 -15.933 -3.221 1.00 1.00 H new ATOM 0 HA TRP A 24 43.762 -17.831 -3.916 1.00 1.00 H new ATOM 0 HB2 TRP A 24 44.013 -16.299 -5.616 1.00 1.00 H new ATOM 0 HB3 TRP A 24 45.731 -16.102 -5.329 1.00 1.00 H new ATOM 0 HD1 TRP A 24 43.241 -18.433 -7.093 1.00 1.00 H new ATOM 0 HE1 TRP A 24 44.467 -19.807 -8.907 1.00 1.00 H new ATOM 0 HE3 TRP A 24 48.038 -17.016 -6.062 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 47.189 -20.212 -9.772 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 49.926 -17.908 -7.395 1.00 1.00 H new ATOM 0 HH2 TRP A 24 49.510 -19.506 -9.245 1.00 1.00 H new ATOM 347 N LYS A 25 46.839 -18.972 -4.369 1.00 1.00 N ATOM 348 CA LYS A 25 47.614 -20.196 -4.535 1.00 1.00 C ATOM 349 C LYS A 25 47.128 -21.273 -3.571 1.00 1.00 C ATOM 350 O LYS A 25 47.292 -22.467 -3.824 1.00 1.00 O ATOM 351 CB LYS A 25 49.096 -19.913 -4.282 1.00 1.00 C ATOM 352 CG LYS A 25 49.921 -21.150 -4.641 1.00 1.00 C ATOM 353 CD LYS A 25 51.406 -20.854 -4.426 1.00 1.00 C ATOM 354 CE LYS A 25 52.247 -21.914 -5.140 1.00 1.00 C ATOM 355 NZ LYS A 25 51.447 -23.162 -5.294 1.00 1.00 N ATOM 0 H LYS A 25 47.397 -18.121 -4.304 1.00 1.00 H new ATOM 0 HA LYS A 25 47.481 -20.553 -5.556 1.00 1.00 H new ATOM 0 HB2 LYS A 25 49.421 -19.060 -4.878 1.00 1.00 H new ATOM 0 HB3 LYS A 25 49.253 -19.649 -3.236 1.00 1.00 H new ATOM 0 HG2 LYS A 25 49.615 -21.995 -4.025 1.00 1.00 H new ATOM 0 HG3 LYS A 25 49.742 -21.431 -5.679 1.00 1.00 H new ATOM 0 HD2 LYS A 25 51.649 -19.863 -4.809 1.00 1.00 H new ATOM 0 HD3 LYS A 25 51.636 -20.849 -3.361 1.00 1.00 H new ATOM 0 HE2 LYS A 25 52.560 -21.547 -6.117 1.00 1.00 H new ATOM 0 HE3 LYS A 25 53.154 -22.118 -4.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 52.074 -23.944 -5.573 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 50.987 -23.393 -4.391 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 50.722 -23.021 -6.026 1.00 1.00 H new ATOM 369 N SER A 26 46.529 -20.844 -2.465 1.00 1.00 N ATOM 370 CA SER A 26 46.023 -21.781 -1.469 1.00 1.00 C ATOM 371 C SER A 26 44.511 -21.933 -1.597 1.00 1.00 C ATOM 372 O SER A 26 43.985 -23.047 -1.568 1.00 1.00 O ATOM 373 CB SER A 26 46.370 -21.287 -0.064 1.00 1.00 C ATOM 374 OG SER A 26 45.777 -22.152 0.897 1.00 1.00 O ATOM 0 H SER A 26 46.383 -19.861 -2.237 1.00 1.00 H new ATOM 0 HA SER A 26 46.491 -22.751 -1.639 1.00 1.00 H new ATOM 0 HB2 SER A 26 47.452 -21.263 0.069 1.00 1.00 H new ATOM 0 HB3 SER A 26 46.009 -20.268 0.075 1.00 1.00 H new ATOM 0 HG SER A 26 45.998 -21.840 1.799 1.00 1.00 H new ATOM 380 N SER A 27 43.817 -20.809 -1.740 1.00 1.00 N ATOM 381 CA SER A 27 42.365 -20.830 -1.872 1.00 1.00 C ATOM 382 C SER A 27 41.963 -20.993 -3.334 1.00 1.00 C ATOM 383 O SER A 27 40.854 -20.630 -3.727 1.00 1.00 O ATOM 384 CB SER A 27 41.771 -19.534 -1.319 1.00 1.00 C ATOM 385 OG SER A 27 41.713 -19.613 0.100 1.00 1.00 O ATOM 0 H SER A 27 44.233 -19.878 -1.767 1.00 1.00 H new ATOM 0 HA SER A 27 41.980 -21.677 -1.304 1.00 1.00 H new ATOM 0 HB2 SER A 27 42.380 -18.682 -1.623 1.00 1.00 H new ATOM 0 HB3 SER A 27 40.773 -19.374 -1.727 1.00 1.00 H new ATOM 0 HG SER A 27 41.334 -18.783 0.459 1.00 1.00 H new ATOM 391 N GLY A 28 42.873 -21.543 -4.134 1.00 1.00 N ATOM 392 CA GLY A 28 42.609 -21.754 -5.553 1.00 1.00 C ATOM 393 C GLY A 28 42.952 -23.181 -5.962 1.00 1.00 C ATOM 394 O GLY A 28 43.398 -23.425 -7.084 1.00 1.00 O ATOM 0 H GLY A 28 43.796 -21.849 -3.825 1.00 1.00 H new ATOM 0 HA2 GLY A 28 41.559 -21.553 -5.766 1.00 1.00 H new ATOM 0 HA3 GLY A 28 43.195 -21.051 -6.145 1.00 1.00 H new ATOM 398 N ALA A 29 42.741 -24.120 -5.046 1.00 1.00 N ATOM 399 CA ALA A 29 43.031 -25.521 -5.323 1.00 1.00 C ATOM 400 C ALA A 29 41.951 -26.421 -4.733 1.00 1.00 C ATOM 401 O ALA A 29 42.047 -27.646 -4.797 1.00 1.00 O ATOM 402 CB ALA A 29 44.391 -25.899 -4.733 1.00 1.00 C ATOM 0 H ALA A 29 42.373 -23.938 -4.112 1.00 1.00 H new ATOM 0 HA ALA A 29 43.052 -25.660 -6.404 1.00 1.00 H new ATOM 0 HB1 ALA A 29 44.600 -26.948 -4.944 1.00 1.00 H new ATOM 0 HB2 ALA A 29 45.167 -25.277 -5.179 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.376 -25.742 -3.654 1.00 1.00 H new ATOM 408 N LEU A 30 40.923 -25.805 -4.157 1.00 1.00 N ATOM 409 CA LEU A 30 39.831 -26.565 -3.559 1.00 1.00 C ATOM 410 C LEU A 30 38.498 -25.850 -3.762 1.00 1.00 C ATOM 411 O LEU A 30 37.466 -26.489 -3.965 1.00 1.00 O ATOM 412 CB LEU A 30 40.088 -26.760 -2.064 1.00 1.00 C ATOM 413 CG LEU A 30 40.553 -25.440 -1.445 1.00 1.00 C ATOM 414 CD1 LEU A 30 39.800 -25.196 -0.135 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.055 -25.511 -1.162 1.00 1.00 C ATOM 0 H LEU A 30 40.823 -24.792 -4.092 1.00 1.00 H new ATOM 0 HA LEU A 30 39.782 -27.537 -4.049 1.00 1.00 H new ATOM 0 HB2 LEU A 30 39.179 -27.104 -1.571 1.00 1.00 H new ATOM 0 HB3 LEU A 30 40.844 -27.530 -1.912 1.00 1.00 H new ATOM 0 HG LEU A 30 40.351 -24.624 -2.138 1.00 1.00 H new ATOM 0 HD11 LEU A 30 40.132 -24.256 0.306 1.00 1.00 H new ATOM 0 HD12 LEU A 30 38.730 -25.146 -0.335 1.00 1.00 H new ATOM 0 HD13 LEU A 30 40.002 -26.013 0.558 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.387 -24.571 -0.721 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.256 -26.328 -0.469 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.593 -25.685 -2.094 1.00 1.00 H new ATOM 446 N PRO A 32 37.800 -23.695 -6.292 1.00 1.00 N ATOM 447 CA PRO A 32 37.458 -23.666 -7.746 1.00 1.00 C ATOM 448 C PRO A 32 36.631 -24.878 -8.165 1.00 1.00 C ATOM 449 O PRO A 32 35.752 -24.776 -9.021 1.00 1.00 O ATOM 450 CB PRO A 32 38.817 -23.663 -8.457 1.00 1.00 C ATOM 451 CG PRO A 32 39.819 -23.263 -7.424 1.00 1.00 C ATOM 452 CD PRO A 32 39.255 -23.709 -6.079 1.00 1.00 C ATOM 0 HA PRO A 32 36.846 -22.799 -7.997 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.047 -24.648 -8.864 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.818 -22.964 -9.294 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.783 -23.734 -7.616 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.982 -22.185 -7.438 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.610 -24.702 -5.805 1.00 1.00 H new ATOM 0 HD3 PRO A 32 39.549 -23.032 -5.277 1.00 1.00 H new ATOM 460 N ALA A 33 36.921 -26.024 -7.559 1.00 1.00 N ATOM 461 CA ALA A 33 36.200 -27.251 -7.879 1.00 1.00 C ATOM 462 C ALA A 33 34.698 -27.049 -7.709 1.00 1.00 C ATOM 463 O ALA A 33 33.950 -27.028 -8.687 1.00 1.00 O ATOM 464 CB ALA A 33 36.671 -28.386 -6.968 1.00 1.00 C ATOM 0 H ALA A 33 37.645 -26.129 -6.848 1.00 1.00 H new ATOM 0 HA ALA A 33 36.405 -27.511 -8.918 1.00 1.00 H new ATOM 0 HB1 ALA A 33 36.128 -29.299 -7.213 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.739 -28.549 -7.113 1.00 1.00 H new ATOM 0 HB3 ALA A 33 36.482 -28.120 -5.928 1.00 1.00 H new ATOM 470 N ILE A 34 34.262 -26.902 -6.463 1.00 1.00 N ATOM 471 CA ILE A 34 32.845 -26.702 -6.179 1.00 1.00 C ATOM 472 C ILE A 34 32.282 -25.581 -7.044 1.00 1.00 C ATOM 473 O ILE A 34 31.269 -25.757 -7.721 1.00 1.00 O ATOM 474 CB ILE A 34 32.652 -26.362 -4.699 1.00 1.00 C ATOM 475 CG1 ILE A 34 32.618 -27.655 -3.880 1.00 1.00 C ATOM 476 CG2 ILE A 34 31.333 -25.609 -4.510 1.00 1.00 C ATOM 477 CD1 ILE A 34 33.880 -28.472 -4.159 1.00 1.00 C ATOM 0 H ILE A 34 34.863 -26.917 -5.639 1.00 1.00 H new ATOM 0 HA ILE A 34 32.311 -27.624 -6.409 1.00 1.00 H new ATOM 0 HB ILE A 34 33.478 -25.736 -4.363 1.00 1.00 H new ATOM 0 HG12 ILE A 34 32.551 -27.423 -2.817 1.00 1.00 H new ATOM 0 HG13 ILE A 34 31.732 -28.236 -4.136 1.00 1.00 H new ATOM 0 HG21 ILE A 34 31.199 -25.369 -3.455 1.00 1.00 H new ATOM 0 HG22 ILE A 34 31.353 -24.688 -5.092 1.00 1.00 H new ATOM 0 HG23 ILE A 34 30.506 -26.234 -4.848 1.00 1.00 H new ATOM 0 HD11 ILE A 34 33.854 -29.392 -3.575 1.00 1.00 H new ATOM 0 HD12 ILE A 34 33.928 -28.717 -5.220 1.00 1.00 H new ATOM 0 HD13 ILE A 34 34.759 -27.890 -3.881 1.00 1.00 H new ATOM 489 N TYR A 35 32.945 -24.431 -7.017 1.00 1.00 N ATOM 490 CA TYR A 35 32.501 -23.287 -7.805 1.00 1.00 C ATOM 491 C TYR A 35 32.054 -23.737 -9.191 1.00 1.00 C ATOM 492 O TYR A 35 30.912 -23.510 -9.590 1.00 1.00 O ATOM 493 CB TYR A 35 33.635 -22.270 -7.937 1.00 1.00 C ATOM 494 CG TYR A 35 33.319 -21.054 -7.099 1.00 1.00 C ATOM 495 CD1 TYR A 35 33.426 -21.118 -5.705 1.00 1.00 C ATOM 496 CD2 TYR A 35 32.915 -19.864 -7.716 1.00 1.00 C ATOM 497 CE1 TYR A 35 33.131 -19.990 -4.928 1.00 1.00 C ATOM 498 CE2 TYR A 35 32.622 -18.737 -6.940 1.00 1.00 C ATOM 499 CZ TYR A 35 32.729 -18.801 -5.546 1.00 1.00 C ATOM 500 OH TYR A 35 32.439 -17.690 -4.779 1.00 1.00 O ATOM 0 H TYR A 35 33.785 -24.266 -6.463 1.00 1.00 H new ATOM 0 HA TYR A 35 31.657 -22.822 -7.295 1.00 1.00 H new ATOM 0 HB2 TYR A 35 34.576 -22.714 -7.613 1.00 1.00 H new ATOM 0 HB3 TYR A 35 33.761 -21.983 -8.981 1.00 1.00 H new ATOM 0 HD1 TYR A 35 33.736 -22.036 -5.228 1.00 1.00 H new ATOM 0 HD2 TYR A 35 32.829 -19.816 -8.792 1.00 1.00 H new ATOM 0 HE1 TYR A 35 33.214 -20.038 -3.852 1.00 1.00 H new ATOM 0 HE2 TYR A 35 32.313 -17.818 -7.417 1.00 1.00 H new ATOM 0 HH TYR A 35 32.177 -16.948 -5.363 1.00 1.00 H new ATOM 510 N MET A 36 32.959 -24.380 -9.921 1.00 1.00 N ATOM 511 CA MET A 36 32.646 -24.860 -11.261 1.00 1.00 C ATOM 512 C MET A 36 31.358 -25.678 -11.252 1.00 1.00 C ATOM 513 O MET A 36 30.377 -25.318 -11.902 1.00 1.00 O ATOM 514 CB MET A 36 33.795 -25.720 -11.791 1.00 1.00 C ATOM 515 CG MET A 36 34.905 -24.815 -12.326 1.00 1.00 C ATOM 516 SD MET A 36 34.375 -24.068 -13.888 1.00 1.00 S ATOM 517 CE MET A 36 34.505 -22.340 -13.369 1.00 1.00 C ATOM 0 H MET A 36 33.909 -24.580 -9.609 1.00 1.00 H new ATOM 0 HA MET A 36 32.509 -23.996 -11.911 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.182 -26.358 -10.996 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.436 -26.379 -12.582 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.137 -24.037 -11.599 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.818 -25.392 -12.478 1.00 1.00 H new ATOM 0 HE1 MET A 36 34.219 -21.689 -14.195 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.842 -22.164 -12.522 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.533 -22.124 -13.077 1.00 1.00 H new ATOM 527 N LEU A 37 31.369 -26.781 -10.512 1.00 1.00 N ATOM 528 CA LEU A 37 30.197 -27.644 -10.429 1.00 1.00 C ATOM 529 C LEU A 37 28.976 -26.851 -9.973 1.00 1.00 C ATOM 530 O LEU A 37 27.845 -27.328 -10.071 1.00 1.00 O ATOM 531 CB LEU A 37 30.461 -28.792 -9.450 1.00 1.00 C ATOM 532 CG LEU A 37 29.251 -29.729 -9.409 1.00 1.00 C ATOM 533 CD1 LEU A 37 29.730 -31.181 -9.436 1.00 1.00 C ATOM 534 CD2 LEU A 37 28.457 -29.480 -8.125 1.00 1.00 C ATOM 0 H LEU A 37 32.170 -27.097 -9.965 1.00 1.00 H new ATOM 0 HA LEU A 37 29.999 -28.052 -11.420 1.00 1.00 H new ATOM 0 HB2 LEU A 37 31.350 -29.344 -9.755 1.00 1.00 H new ATOM 0 HB3 LEU A 37 30.658 -28.395 -8.454 1.00 1.00 H new ATOM 0 HG LEU A 37 28.615 -29.539 -10.274 1.00 1.00 H new ATOM 0 HD11 LEU A 37 28.869 -31.849 -9.407 1.00 1.00 H new ATOM 0 HD12 LEU A 37 30.297 -31.360 -10.349 1.00 1.00 H new ATOM 0 HD13 LEU A 37 30.366 -31.371 -8.571 1.00 1.00 H new ATOM 0 HD21 LEU A 37 27.595 -30.147 -8.095 1.00 1.00 H new ATOM 0 HD22 LEU A 37 29.093 -29.671 -7.261 1.00 1.00 H new ATOM 0 HD23 LEU A 37 28.116 -28.445 -8.103 1.00 1.00 H new ATOM 546 N VAL A 38 29.213 -25.641 -9.473 1.00 1.00 N ATOM 547 CA VAL A 38 28.126 -24.785 -9.004 1.00 1.00 C ATOM 548 C VAL A 38 28.047 -23.509 -9.839 1.00 1.00 C ATOM 549 O VAL A 38 27.257 -22.612 -9.543 1.00 1.00 O ATOM 550 CB VAL A 38 28.346 -24.427 -7.532 1.00 1.00 C ATOM 551 CG1 VAL A 38 27.248 -23.468 -7.066 1.00 1.00 C ATOM 552 CG2 VAL A 38 28.295 -25.701 -6.686 1.00 1.00 C ATOM 0 H VAL A 38 30.143 -25.232 -9.382 1.00 1.00 H new ATOM 0 HA VAL A 38 27.187 -25.328 -9.109 1.00 1.00 H new ATOM 0 HB VAL A 38 29.319 -23.949 -7.419 1.00 1.00 H new ATOM 0 HG11 VAL A 38 27.407 -23.215 -6.018 1.00 1.00 H new ATOM 0 HG12 VAL A 38 27.279 -22.560 -7.668 1.00 1.00 H new ATOM 0 HG13 VAL A 38 26.275 -23.946 -7.180 1.00 1.00 H new ATOM 0 HG21 VAL A 38 28.452 -25.448 -5.637 1.00 1.00 H new ATOM 0 HG22 VAL A 38 27.321 -26.177 -6.803 1.00 1.00 H new ATOM 0 HG23 VAL A 38 29.076 -26.387 -7.014 1.00 1.00 H new ATOM 562 N PHE A 39 28.869 -23.439 -10.885 1.00 1.00 N ATOM 563 CA PHE A 39 28.887 -22.270 -11.761 1.00 1.00 C ATOM 564 C PHE A 39 28.517 -22.659 -13.190 1.00 1.00 C ATOM 565 O PHE A 39 28.237 -21.796 -14.021 1.00 1.00 O ATOM 566 CB PHE A 39 30.276 -21.629 -11.751 1.00 1.00 C ATOM 567 CG PHE A 39 30.223 -20.299 -12.464 1.00 1.00 C ATOM 568 CD1 PHE A 39 29.532 -19.224 -11.890 1.00 1.00 C ATOM 569 CD2 PHE A 39 30.865 -20.139 -13.698 1.00 1.00 C ATOM 570 CE1 PHE A 39 29.484 -17.990 -12.550 1.00 1.00 C ATOM 571 CE2 PHE A 39 30.817 -18.905 -14.357 1.00 1.00 C ATOM 572 CZ PHE A 39 30.127 -17.830 -13.784 1.00 1.00 C ATOM 0 H PHE A 39 29.527 -24.173 -11.145 1.00 1.00 H new ATOM 0 HA PHE A 39 28.153 -21.555 -11.390 1.00 1.00 H new ATOM 0 HB2 PHE A 39 30.616 -21.490 -10.725 1.00 1.00 H new ATOM 0 HB3 PHE A 39 30.995 -22.287 -12.239 1.00 1.00 H new ATOM 0 HD1 PHE A 39 29.036 -19.347 -10.938 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.397 -20.968 -14.141 1.00 1.00 H new ATOM 0 HE1 PHE A 39 28.951 -17.161 -12.107 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.313 -18.782 -15.309 1.00 1.00 H new ATOM 0 HZ PHE A 39 30.091 -16.878 -14.293 1.00 1.00 H new ATOM 582 N LEU A 40 28.523 -23.962 -13.468 1.00 1.00 N ATOM 583 CA LEU A 40 28.188 -24.455 -14.800 1.00 1.00 C ATOM 584 C LEU A 40 27.012 -25.423 -14.736 1.00 1.00 C ATOM 585 O LEU A 40 26.363 -25.690 -15.747 1.00 1.00 O ATOM 586 CB LEU A 40 29.400 -25.158 -15.415 1.00 1.00 C ATOM 587 CG LEU A 40 29.707 -26.440 -14.633 1.00 1.00 C ATOM 588 CD1 LEU A 40 29.203 -27.655 -15.416 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.219 -26.564 -14.430 1.00 1.00 C ATOM 0 H LEU A 40 28.755 -24.690 -12.792 1.00 1.00 H new ATOM 0 HA LEU A 40 27.907 -23.605 -15.421 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.202 -25.397 -16.460 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.265 -24.494 -15.398 1.00 1.00 H new ATOM 0 HG LEU A 40 29.208 -26.398 -13.665 1.00 1.00 H new ATOM 0 HD11 LEU A 40 29.423 -28.565 -14.857 1.00 1.00 H new ATOM 0 HD12 LEU A 40 28.126 -27.571 -15.564 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.700 -27.695 -16.385 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.438 -27.476 -13.874 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.714 -26.603 -15.400 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.583 -25.702 -13.871 1.00 1.00 H new ATOM 601 N LEU A 41 26.745 -25.940 -13.541 1.00 1.00 N ATOM 602 CA LEU A 41 25.644 -26.876 -13.346 1.00 1.00 C ATOM 603 C LEU A 41 24.558 -26.224 -12.496 1.00 1.00 C ATOM 604 O LEU A 41 23.373 -26.302 -12.817 1.00 1.00 O ATOM 605 CB LEU A 41 26.179 -28.164 -12.688 1.00 1.00 C ATOM 606 CG LEU A 41 25.207 -28.721 -11.630 1.00 1.00 C ATOM 607 CD1 LEU A 41 23.830 -28.980 -12.249 1.00 1.00 C ATOM 608 CD2 LEU A 41 25.766 -30.042 -11.096 1.00 1.00 C ATOM 0 H LEU A 41 27.274 -25.727 -12.695 1.00 1.00 H new ATOM 0 HA LEU A 41 25.203 -27.141 -14.307 1.00 1.00 H new ATOM 0 HB2 LEU A 41 26.350 -28.919 -13.456 1.00 1.00 H new ATOM 0 HB3 LEU A 41 27.143 -27.959 -12.222 1.00 1.00 H new ATOM 0 HG LEU A 41 25.102 -27.993 -10.825 1.00 1.00 H new ATOM 0 HD11 LEU A 41 23.157 -29.373 -11.487 1.00 1.00 H new ATOM 0 HD12 LEU A 41 23.427 -28.047 -12.643 1.00 1.00 H new ATOM 0 HD13 LEU A 41 23.925 -29.704 -13.058 1.00 1.00 H new ATOM 0 HD21 LEU A 41 25.087 -30.447 -10.346 1.00 1.00 H new ATOM 0 HD22 LEU A 41 25.866 -30.753 -11.916 1.00 1.00 H new ATOM 0 HD23 LEU A 41 26.743 -29.868 -10.645 1.00 1.00 H new ATOM 620 N GLY A 42 24.974 -25.576 -11.414 1.00 1.00 N ATOM 621 CA GLY A 42 24.032 -24.910 -10.525 1.00 1.00 C ATOM 622 C GLY A 42 23.736 -23.491 -10.997 1.00 1.00 C ATOM 623 O GLY A 42 22.947 -22.778 -10.378 1.00 1.00 O ATOM 0 H GLY A 42 25.951 -25.498 -11.133 1.00 1.00 H new ATOM 0 HA2 GLY A 42 23.105 -25.482 -10.479 1.00 1.00 H new ATOM 0 HA3 GLY A 42 24.439 -24.882 -9.514 1.00 1.00 H new ATOM 627 N THR A 43 24.374 -23.084 -12.095 1.00 1.00 N ATOM 628 CA THR A 43 24.166 -21.744 -12.636 1.00 1.00 C ATOM 629 C THR A 43 23.892 -21.806 -14.136 1.00 1.00 C ATOM 630 O THR A 43 24.046 -20.812 -14.846 1.00 1.00 O ATOM 631 CB THR A 43 25.401 -20.879 -12.369 1.00 1.00 C ATOM 632 OG1 THR A 43 25.643 -20.821 -10.971 1.00 1.00 O ATOM 633 CG2 THR A 43 25.172 -19.464 -12.907 1.00 1.00 C ATOM 0 H THR A 43 25.033 -23.658 -12.622 1.00 1.00 H new ATOM 0 HA THR A 43 23.300 -21.301 -12.143 1.00 1.00 H new ATOM 0 HB THR A 43 26.263 -21.318 -12.872 1.00 1.00 H new ATOM 0 HG1 THR A 43 26.130 -21.624 -10.690 1.00 1.00 H new ATOM 0 HG21 THR A 43 26.054 -18.854 -12.714 1.00 1.00 H new ATOM 0 HG22 THR A 43 24.989 -19.508 -13.981 1.00 1.00 H new ATOM 0 HG23 THR A 43 24.309 -19.021 -12.410 1.00 1.00 H new ATOM 641 N THR A 44 23.482 -22.981 -14.608 1.00 1.00 N ATOM 642 CA THR A 44 23.183 -23.169 -16.026 1.00 1.00 C ATOM 643 C THR A 44 21.770 -23.716 -16.205 1.00 1.00 C ATOM 644 O THR A 44 21.069 -23.349 -17.148 1.00 1.00 O ATOM 645 CB THR A 44 24.189 -24.140 -16.648 1.00 1.00 C ATOM 646 OG1 THR A 44 25.501 -23.617 -16.501 1.00 1.00 O ATOM 647 CG2 THR A 44 23.873 -24.324 -18.132 1.00 1.00 C ATOM 0 H THR A 44 23.350 -23.813 -14.033 1.00 1.00 H new ATOM 0 HA THR A 44 23.255 -22.203 -16.525 1.00 1.00 H new ATOM 0 HB THR A 44 24.124 -25.104 -16.144 1.00 1.00 H new ATOM 0 HG1 THR A 44 26.157 -24.318 -16.697 1.00 1.00 H new ATOM 0 HG21 THR A 44 24.590 -25.016 -18.574 1.00 1.00 H new ATOM 0 HG22 THR A 44 22.866 -24.726 -18.242 1.00 1.00 H new ATOM 0 HG23 THR A 44 23.937 -23.362 -18.640 1.00 1.00 H new ATOM 655 N GLY A 45 21.362 -24.595 -15.294 1.00 1.00 N ATOM 656 CA GLY A 45 20.031 -25.190 -15.354 1.00 1.00 C ATOM 657 C GLY A 45 19.328 -25.083 -14.006 1.00 1.00 C ATOM 658 O GLY A 45 18.418 -25.856 -13.706 1.00 1.00 O ATOM 0 H GLY A 45 21.931 -24.910 -14.509 1.00 1.00 H new ATOM 0 HA2 GLY A 45 19.438 -24.689 -16.119 1.00 1.00 H new ATOM 0 HA3 GLY A 45 20.109 -26.237 -15.646 1.00 1.00 H new ATOM 662 N ASN A 46 19.759 -24.120 -13.196 1.00 1.00 N ATOM 663 CA ASN A 46 19.166 -23.917 -11.879 1.00 1.00 C ATOM 664 C ASN A 46 18.915 -22.434 -11.630 1.00 1.00 C ATOM 665 O ASN A 46 17.861 -22.049 -11.125 1.00 1.00 O ATOM 666 CB ASN A 46 20.099 -24.466 -10.798 1.00 1.00 C ATOM 667 CG ASN A 46 20.072 -25.990 -10.811 1.00 1.00 C ATOM 668 OD1 ASN A 46 19.194 -26.603 -10.203 1.00 1.00 O ATOM 669 ND2 ASN A 46 20.991 -26.644 -11.468 1.00 1.00 N ATOM 0 H ASN A 46 20.512 -23.472 -13.427 1.00 1.00 H new ATOM 0 HA ASN A 46 18.214 -24.447 -11.842 1.00 1.00 H new ATOM 0 HB2 ASN A 46 21.115 -24.111 -10.968 1.00 1.00 H new ATOM 0 HB3 ASN A 46 19.792 -24.097 -9.819 1.00 1.00 H new ATOM 0 HD21 ASN A 46 20.982 -27.664 -11.478 1.00 1.00 H new ATOM 0 HD22 ASN A 46 21.718 -26.135 -11.971 1.00 1.00 H new ATOM 676 N GLY A 47 19.891 -21.605 -11.988 1.00 1.00 N ATOM 677 CA GLY A 47 19.764 -20.165 -11.799 1.00 1.00 C ATOM 678 C GLY A 47 18.794 -19.568 -12.812 1.00 1.00 C ATOM 679 O GLY A 47 17.961 -18.729 -12.469 1.00 1.00 O ATOM 0 H GLY A 47 20.772 -21.903 -12.407 1.00 1.00 H new ATOM 0 HA2 GLY A 47 19.415 -19.956 -10.788 1.00 1.00 H new ATOM 0 HA3 GLY A 47 20.741 -19.693 -11.903 1.00 1.00 H new ATOM 683 N LEU A 48 18.907 -20.007 -14.062 1.00 1.00 N ATOM 684 CA LEU A 48 18.033 -19.508 -15.118 1.00 1.00 C ATOM 685 C LEU A 48 16.571 -19.726 -14.739 1.00 1.00 C ATOM 686 O LEU A 48 15.756 -18.807 -14.820 1.00 1.00 O ATOM 687 CB LEU A 48 18.349 -20.230 -16.435 1.00 1.00 C ATOM 688 CG LEU A 48 17.327 -19.851 -17.516 1.00 1.00 C ATOM 689 CD1 LEU A 48 17.227 -18.328 -17.632 1.00 1.00 C ATOM 690 CD2 LEU A 48 17.778 -20.428 -18.859 1.00 1.00 C ATOM 0 H LEU A 48 19.589 -20.701 -14.367 1.00 1.00 H new ATOM 0 HA LEU A 48 18.204 -18.439 -15.246 1.00 1.00 H new ATOM 0 HB2 LEU A 48 19.353 -19.968 -16.768 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.337 -21.308 -16.277 1.00 1.00 H new ATOM 0 HG LEU A 48 16.352 -20.255 -17.244 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.500 -18.069 -18.401 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.909 -17.910 -16.677 1.00 1.00 H new ATOM 0 HD13 LEU A 48 18.201 -17.919 -17.901 1.00 1.00 H new ATOM 0 HD21 LEU A 48 17.055 -20.162 -19.630 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.755 -20.021 -19.120 1.00 1.00 H new ATOM 0 HD23 LEU A 48 17.846 -21.513 -18.784 1.00 1.00 H new ATOM 702 N VAL A 49 16.247 -20.947 -14.326 1.00 1.00 N ATOM 703 CA VAL A 49 14.880 -21.272 -13.937 1.00 1.00 C ATOM 704 C VAL A 49 14.437 -20.406 -12.762 1.00 1.00 C ATOM 705 O VAL A 49 13.612 -19.506 -12.919 1.00 1.00 O ATOM 706 CB VAL A 49 14.786 -22.749 -13.549 1.00 1.00 C ATOM 707 CG1 VAL A 49 13.514 -22.982 -12.732 1.00 1.00 C ATOM 708 CG2 VAL A 49 14.742 -23.606 -14.816 1.00 1.00 C ATOM 0 H VAL A 49 16.906 -21.722 -14.252 1.00 1.00 H new ATOM 0 HA VAL A 49 14.224 -21.076 -14.785 1.00 1.00 H new ATOM 0 HB VAL A 49 15.656 -23.024 -12.953 1.00 1.00 H new ATOM 0 HG11 VAL A 49 13.447 -24.034 -12.455 1.00 1.00 H new ATOM 0 HG12 VAL A 49 13.544 -22.371 -11.830 1.00 1.00 H new ATOM 0 HG13 VAL A 49 12.644 -22.707 -13.328 1.00 1.00 H new ATOM 0 HG21 VAL A 49 14.675 -24.659 -14.541 1.00 1.00 H new ATOM 0 HG22 VAL A 49 13.872 -23.330 -15.412 1.00 1.00 H new ATOM 0 HG23 VAL A 49 15.648 -23.440 -15.399 1.00 1.00 H new ATOM 718 N LEU A 50 14.992 -20.682 -11.587 1.00 1.00 N ATOM 719 CA LEU A 50 14.647 -19.921 -10.391 1.00 1.00 C ATOM 720 C LEU A 50 14.559 -18.432 -10.710 1.00 1.00 C ATOM 721 O LEU A 50 13.850 -17.684 -10.039 1.00 1.00 O ATOM 722 CB LEU A 50 15.700 -20.150 -9.306 1.00 1.00 C ATOM 723 CG LEU A 50 15.440 -21.490 -8.616 1.00 1.00 C ATOM 724 CD1 LEU A 50 16.761 -22.064 -8.102 1.00 1.00 C ATOM 725 CD2 LEU A 50 14.484 -21.280 -7.440 1.00 1.00 C ATOM 0 H LEU A 50 15.678 -21.422 -11.437 1.00 1.00 H new ATOM 0 HA LEU A 50 13.676 -20.262 -10.033 1.00 1.00 H new ATOM 0 HB2 LEU A 50 16.697 -20.143 -9.745 1.00 1.00 H new ATOM 0 HB3 LEU A 50 15.667 -19.341 -8.576 1.00 1.00 H new ATOM 0 HG LEU A 50 14.995 -22.185 -9.328 1.00 1.00 H new ATOM 0 HD11 LEU A 50 16.576 -23.019 -7.610 1.00 1.00 H new ATOM 0 HD12 LEU A 50 17.443 -22.213 -8.939 1.00 1.00 H new ATOM 0 HD13 LEU A 50 17.207 -21.370 -7.390 1.00 1.00 H new ATOM 0 HD21 LEU A 50 14.298 -22.234 -6.947 1.00 1.00 H new ATOM 0 HD22 LEU A 50 14.930 -20.585 -6.728 1.00 1.00 H new ATOM 0 HD23 LEU A 50 13.542 -20.871 -7.805 1.00 1.00 H new ATOM 737 N TRP A 51 15.287 -18.010 -11.739 1.00 1.00 N ATOM 738 CA TRP A 51 15.285 -16.607 -12.138 1.00 1.00 C ATOM 739 C TRP A 51 14.091 -16.306 -13.038 1.00 1.00 C ATOM 740 O TRP A 51 13.375 -15.327 -12.828 1.00 1.00 O ATOM 741 CB TRP A 51 16.583 -16.276 -12.880 1.00 1.00 C ATOM 742 CG TRP A 51 16.497 -14.892 -13.436 1.00 1.00 C ATOM 743 CD1 TRP A 51 16.917 -13.773 -12.802 1.00 1.00 C ATOM 744 CD2 TRP A 51 15.964 -14.459 -14.721 1.00 1.00 C ATOM 745 NE1 TRP A 51 16.677 -12.681 -13.616 1.00 1.00 N ATOM 746 CE2 TRP A 51 16.090 -13.052 -14.809 1.00 1.00 C ATOM 747 CE3 TRP A 51 15.390 -15.143 -15.808 1.00 1.00 C ATOM 748 CZ2 TRP A 51 15.662 -12.349 -15.936 1.00 1.00 C ATOM 749 CZ3 TRP A 51 14.956 -14.438 -16.942 1.00 1.00 C ATOM 750 CH2 TRP A 51 15.092 -13.044 -17.007 1.00 1.00 C ATOM 0 H TRP A 51 15.881 -18.614 -12.307 1.00 1.00 H new ATOM 0 HA TRP A 51 15.211 -15.993 -11.241 1.00 1.00 H new ATOM 0 HB2 TRP A 51 17.433 -16.355 -12.202 1.00 1.00 H new ATOM 0 HB3 TRP A 51 16.748 -16.993 -13.684 1.00 1.00 H new ATOM 0 HD1 TRP A 51 17.366 -13.738 -11.821 1.00 1.00 H new ATOM 0 HE1 TRP A 51 16.906 -11.719 -13.365 1.00 1.00 H new ATOM 0 HE3 TRP A 51 15.283 -16.217 -15.770 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 15.770 -11.275 -15.981 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 14.514 -14.973 -17.770 1.00 1.00 H new ATOM 0 HH2 TRP A 51 14.757 -12.508 -17.883 1.00 1.00 H new ATOM 761 N THR A 52 13.881 -17.152 -14.041 1.00 1.00 N ATOM 762 CA THR A 52 12.770 -16.966 -14.965 1.00 1.00 C ATOM 763 C THR A 52 11.438 -17.157 -14.245 1.00 1.00 C ATOM 764 O THR A 52 10.501 -16.382 -14.436 1.00 1.00 O ATOM 765 CB THR A 52 12.877 -17.965 -16.119 1.00 1.00 C ATOM 766 OG1 THR A 52 13.789 -17.470 -17.089 1.00 1.00 O ATOM 767 CG2 THR A 52 11.502 -18.159 -16.762 1.00 1.00 C ATOM 0 H THR A 52 14.462 -17.968 -14.234 1.00 1.00 H new ATOM 0 HA THR A 52 12.815 -15.951 -15.359 1.00 1.00 H new ATOM 0 HB THR A 52 13.234 -18.922 -15.737 1.00 1.00 H new ATOM 0 HG1 THR A 52 14.071 -16.565 -16.841 1.00 1.00 H new ATOM 0 HG21 THR A 52 11.582 -18.871 -17.583 1.00 1.00 H new ATOM 0 HG22 THR A 52 10.803 -18.540 -16.018 1.00 1.00 H new ATOM 0 HG23 THR A 52 11.141 -17.204 -17.143 1.00 1.00 H new ATOM 775 N VAL A 53 11.364 -18.196 -13.419 1.00 1.00 N ATOM 776 CA VAL A 53 10.142 -18.482 -12.677 1.00 1.00 C ATOM 777 C VAL A 53 9.760 -17.300 -11.793 1.00 1.00 C ATOM 778 O VAL A 53 8.611 -16.859 -11.793 1.00 1.00 O ATOM 779 CB VAL A 53 10.339 -19.727 -11.810 1.00 1.00 C ATOM 780 CG1 VAL A 53 9.207 -19.820 -10.785 1.00 1.00 C ATOM 781 CG2 VAL A 53 10.325 -20.972 -12.699 1.00 1.00 C ATOM 0 H VAL A 53 12.129 -18.849 -13.248 1.00 1.00 H new ATOM 0 HA VAL A 53 9.339 -18.659 -13.392 1.00 1.00 H new ATOM 0 HB VAL A 53 11.295 -19.661 -11.290 1.00 1.00 H new ATOM 0 HG11 VAL A 53 9.347 -20.707 -10.167 1.00 1.00 H new ATOM 0 HG12 VAL A 53 9.215 -18.932 -10.152 1.00 1.00 H new ATOM 0 HG13 VAL A 53 8.251 -19.887 -11.304 1.00 1.00 H new ATOM 0 HG21 VAL A 53 10.465 -21.860 -12.083 1.00 1.00 H new ATOM 0 HG22 VAL A 53 9.369 -21.038 -13.218 1.00 1.00 H new ATOM 0 HG23 VAL A 53 11.131 -20.906 -13.430 1.00 1.00 H new ATOM 791 N PHE A 54 10.729 -16.792 -11.040 1.00 1.00 N ATOM 792 CA PHE A 54 10.482 -15.661 -10.152 1.00 1.00 C ATOM 793 C PHE A 54 9.897 -14.486 -10.928 1.00 1.00 C ATOM 794 O PHE A 54 9.340 -13.558 -10.340 1.00 1.00 O ATOM 795 CB PHE A 54 11.786 -15.232 -9.480 1.00 1.00 C ATOM 796 CG PHE A 54 11.938 -15.963 -8.167 1.00 1.00 C ATOM 797 CD1 PHE A 54 11.713 -17.343 -8.107 1.00 1.00 C ATOM 798 CD2 PHE A 54 12.302 -15.262 -7.012 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.851 -18.022 -6.890 1.00 1.00 C ATOM 800 CE2 PHE A 54 12.441 -15.940 -5.795 1.00 1.00 C ATOM 801 CZ PHE A 54 12.215 -17.321 -5.735 1.00 1.00 C ATOM 0 H PHE A 54 11.687 -17.142 -11.026 1.00 1.00 H new ATOM 0 HA PHE A 54 9.765 -15.971 -9.391 1.00 1.00 H new ATOM 0 HB2 PHE A 54 12.633 -15.451 -10.131 1.00 1.00 H new ATOM 0 HB3 PHE A 54 11.784 -14.155 -9.311 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.433 -17.884 -8.999 1.00 1.00 H new ATOM 0 HD2 PHE A 54 12.476 -14.197 -7.059 1.00 1.00 H new ATOM 0 HE1 PHE A 54 11.676 -19.087 -6.843 1.00 1.00 H new ATOM 0 HE2 PHE A 54 12.722 -15.399 -4.904 1.00 1.00 H new ATOM 0 HZ PHE A 54 12.322 -17.845 -4.797 1.00 1.00 H new ATOM 811 N ARG A 55 10.030 -14.531 -12.249 1.00 1.00 N ATOM 812 CA ARG A 55 9.514 -13.463 -13.098 1.00 1.00 C ATOM 813 C ARG A 55 8.225 -13.899 -13.787 1.00 1.00 C ATOM 814 O ARG A 55 7.534 -13.085 -14.399 1.00 1.00 O ATOM 815 CB ARG A 55 10.562 -13.084 -14.150 1.00 1.00 C ATOM 816 CG ARG A 55 11.461 -11.961 -13.610 1.00 1.00 C ATOM 817 CD ARG A 55 12.872 -12.100 -14.186 1.00 1.00 C ATOM 818 NE ARG A 55 13.682 -12.952 -13.322 1.00 1.00 N ATOM 819 CZ ARG A 55 14.028 -12.556 -12.101 1.00 1.00 C ATOM 820 NH1 ARG A 55 13.662 -11.382 -11.666 1.00 1.00 N ATOM 821 NH2 ARG A 55 14.735 -13.343 -11.337 1.00 1.00 N ATOM 0 H ARG A 55 10.488 -15.290 -12.753 1.00 1.00 H new ATOM 0 HA ARG A 55 9.298 -12.597 -12.473 1.00 1.00 H new ATOM 0 HB2 ARG A 55 11.166 -13.955 -14.405 1.00 1.00 H new ATOM 0 HB3 ARG A 55 10.069 -12.759 -15.066 1.00 1.00 H new ATOM 0 HG2 ARG A 55 11.044 -10.990 -13.877 1.00 1.00 H new ATOM 0 HG3 ARG A 55 11.497 -12.004 -12.521 1.00 1.00 H new ATOM 0 HD2 ARG A 55 12.824 -12.525 -15.188 1.00 1.00 H new ATOM 0 HD3 ARG A 55 13.334 -11.117 -14.278 1.00 1.00 H new ATOM 0 HE ARG A 55 13.987 -13.865 -13.660 1.00 1.00 H new ATOM 0 HH11 ARG A 55 13.110 -10.766 -12.263 1.00 1.00 H new ATOM 0 HH12 ARG A 55 13.928 -11.080 -10.729 1.00 1.00 H new ATOM 0 HH21 ARG A 55 15.022 -14.261 -11.677 1.00 1.00 H new ATOM 0 HH22 ARG A 55 15.001 -13.040 -10.400 1.00 1.00 H new ATOM 835 N LYS A 56 7.904 -15.186 -13.675 1.00 1.00 N ATOM 836 CA LYS A 56 6.687 -15.716 -14.282 1.00 1.00 C ATOM 837 C LYS A 56 5.641 -15.987 -13.208 1.00 1.00 C ATOM 838 O LYS A 56 4.441 -15.995 -13.481 1.00 1.00 O ATOM 839 CB LYS A 56 7.007 -17.000 -15.068 1.00 1.00 C ATOM 840 CG LYS A 56 6.654 -18.249 -14.240 1.00 1.00 C ATOM 841 CD LYS A 56 7.232 -19.507 -14.904 1.00 1.00 C ATOM 842 CE LYS A 56 6.290 -19.982 -16.013 1.00 1.00 C ATOM 843 NZ LYS A 56 4.961 -20.318 -15.426 1.00 1.00 N ATOM 0 H LYS A 56 8.465 -15.875 -13.174 1.00 1.00 H new ATOM 0 HA LYS A 56 6.283 -14.978 -14.976 1.00 1.00 H new ATOM 0 HB2 LYS A 56 6.448 -17.008 -16.004 1.00 1.00 H new ATOM 0 HB3 LYS A 56 8.065 -17.018 -15.329 1.00 1.00 H new ATOM 0 HG2 LYS A 56 7.050 -18.148 -13.229 1.00 1.00 H new ATOM 0 HG3 LYS A 56 5.572 -18.341 -14.151 1.00 1.00 H new ATOM 0 HD2 LYS A 56 8.217 -19.292 -15.317 1.00 1.00 H new ATOM 0 HD3 LYS A 56 7.363 -20.295 -14.162 1.00 1.00 H new ATOM 0 HE2 LYS A 56 6.180 -19.204 -16.769 1.00 1.00 H new ATOM 0 HE3 LYS A 56 6.710 -20.855 -16.513 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 4.513 -21.070 -15.988 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 5.087 -20.646 -14.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 4.355 -19.473 -15.433 1.00 1.00 H new ATOM 857 N LYS A 57 6.104 -16.197 -11.982 1.00 1.00 N ATOM 858 CA LYS A 57 5.198 -16.452 -10.874 1.00 1.00 C ATOM 859 C LYS A 57 4.960 -15.163 -10.098 1.00 1.00 C ATOM 860 O LYS A 57 3.973 -15.033 -9.374 1.00 1.00 O ATOM 861 CB LYS A 57 5.784 -17.516 -9.944 1.00 1.00 C ATOM 862 CG LYS A 57 4.673 -18.099 -9.069 1.00 1.00 C ATOM 863 CD LYS A 57 5.222 -18.387 -7.670 1.00 1.00 C ATOM 864 CE LYS A 57 4.141 -19.065 -6.826 1.00 1.00 C ATOM 865 NZ LYS A 57 4.675 -19.339 -5.463 1.00 1.00 N ATOM 0 H LYS A 57 7.093 -16.196 -11.733 1.00 1.00 H new ATOM 0 HA LYS A 57 4.250 -16.816 -11.270 1.00 1.00 H new ATOM 0 HB2 LYS A 57 6.253 -18.307 -10.529 1.00 1.00 H new ATOM 0 HB3 LYS A 57 6.562 -17.078 -9.318 1.00 1.00 H new ATOM 0 HG2 LYS A 57 3.840 -17.399 -9.007 1.00 1.00 H new ATOM 0 HG3 LYS A 57 4.287 -19.015 -9.515 1.00 1.00 H new ATOM 0 HD2 LYS A 57 6.101 -19.028 -7.738 1.00 1.00 H new ATOM 0 HD3 LYS A 57 5.540 -17.459 -7.195 1.00 1.00 H new ATOM 0 HE2 LYS A 57 3.261 -18.426 -6.762 1.00 1.00 H new ATOM 0 HE3 LYS A 57 3.826 -19.995 -7.299 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 3.941 -19.800 -4.889 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 5.503 -19.965 -5.534 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 4.955 -18.444 -5.013 1.00 1.00 H new ATOM 879 N GLY A 58 5.867 -14.207 -10.270 1.00 1.00 N ATOM 880 CA GLY A 58 5.745 -12.922 -9.598 1.00 1.00 C ATOM 881 C GLY A 58 4.444 -12.253 -10.000 1.00 1.00 C ATOM 882 O GLY A 58 3.692 -11.762 -9.158 1.00 1.00 O ATOM 0 H GLY A 58 6.690 -14.298 -10.866 1.00 1.00 H new ATOM 0 HA2 GLY A 58 5.774 -13.062 -8.517 1.00 1.00 H new ATOM 0 HA3 GLY A 58 6.589 -12.283 -9.859 1.00 1.00 H new ATOM 886 N HIS A 59 4.185 -12.246 -11.301 1.00 1.00 N ATOM 887 CA HIS A 59 2.975 -11.648 -11.825 1.00 1.00 C ATOM 888 C HIS A 59 2.747 -12.092 -13.265 1.00 1.00 C ATOM 889 O HIS A 59 2.047 -11.426 -14.027 1.00 1.00 O ATOM 890 CB HIS A 59 3.081 -10.125 -11.763 1.00 1.00 C ATOM 891 CG HIS A 59 1.924 -9.569 -10.978 1.00 1.00 C ATOM 892 ND1 HIS A 59 0.783 -9.076 -11.592 1.00 1.00 N ATOM 893 CD2 HIS A 59 1.720 -9.415 -9.629 1.00 1.00 C ATOM 894 CE1 HIS A 59 -0.049 -8.653 -10.623 1.00 1.00 C ATOM 895 NE2 HIS A 59 0.473 -8.837 -9.407 1.00 1.00 N ATOM 0 H HIS A 59 4.799 -12.649 -12.009 1.00 1.00 H new ATOM 0 HA HIS A 59 2.130 -11.975 -11.219 1.00 1.00 H new ATOM 0 HB2 HIS A 59 4.023 -9.835 -11.297 1.00 1.00 H new ATOM 0 HB3 HIS A 59 3.083 -9.709 -12.771 1.00 1.00 H new ATOM 0 HD2 HIS A 59 2.420 -9.699 -8.857 1.00 1.00 H new ATOM 0 HE1 HIS A 59 -1.020 -8.218 -10.806 1.00 1.00 H new ATOM 0 HE2 HIS A 59 0.049 -8.604 -8.509 1.00 1.00 H new