USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 286 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 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 174:sc= 1.28 USER MOD Single : A 30 GLN : amide:sc= 0.59 K(o=0.59,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.267 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 68 THR OG1 : rot 97:sc= 0.0219 USER MOD Single : A 70 ASN : amide:sc= -1.02 X(o=-1,f=-0.91) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -9.278 -1.633 -0.298 1.00 0.00 N ATOM 259 CA GLU A 18 -8.943 -2.594 -1.363 1.00 0.00 C ATOM 260 C GLU A 18 -7.452 -2.957 -1.317 1.00 0.00 C ATOM 261 O GLU A 18 -7.087 -3.954 -1.920 1.00 0.00 O ATOM 262 CB GLU A 18 -9.292 -2.044 -2.755 1.00 0.00 C ATOM 263 CG GLU A 18 -10.613 -2.543 -3.332 1.00 0.00 C ATOM 264 CD GLU A 18 -11.819 -2.479 -2.364 1.00 0.00 C ATOM 265 OE1 GLU A 18 -12.101 -3.307 -1.594 1.00 0.00 O ATOM 266 OE2 GLU A 18 -12.593 -1.396 -2.477 1.00 0.00 O ATOM 0 HA GLU A 18 -9.540 -3.489 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.324 -0.956 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.489 -2.306 -3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.848 -1.956 -4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.483 -3.575 -3.657 1.00 0.00 H new ATOM 271 N ALA A 19 -6.601 -2.229 -0.593 1.00 0.00 N ATOM 272 CA ALA A 19 -5.355 -2.802 -0.117 1.00 0.00 C ATOM 273 C ALA A 19 -5.610 -3.895 0.927 1.00 0.00 C ATOM 274 O ALA A 19 -4.973 -4.949 0.837 1.00 0.00 O ATOM 275 CB ALA A 19 -4.432 -1.724 0.409 1.00 0.00 C ATOM 0 H ALA A 19 -6.754 -1.256 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.855 -3.277 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.505 -2.178 0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.210 -1.015 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.916 -1.202 1.235 1.00 0.00 H new ATOM 281 N CYS A 20 -6.527 -3.718 1.887 1.00 0.00 N ATOM 282 CA CYS A 20 -6.874 -4.838 2.775 1.00 0.00 C ATOM 283 C CYS A 20 -7.403 -6.074 2.008 1.00 0.00 C ATOM 284 O CYS A 20 -6.863 -7.173 2.216 1.00 0.00 O ATOM 285 CB CYS A 20 -7.822 -4.375 3.892 1.00 0.00 C ATOM 286 SG CYS A 20 -7.920 -5.668 5.162 1.00 0.00 S ATOM 0 H CYS A 20 -7.026 -2.847 2.067 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.952 -5.175 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.461 -3.444 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.812 -4.172 3.485 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.719 -5.283 6.112 1.00 0.00 H new ATOM 291 N ASP A 21 -8.332 -5.887 1.061 1.00 0.00 N ATOM 292 CA ASP A 21 -8.787 -6.975 0.210 1.00 0.00 C ATOM 293 C ASP A 21 -7.667 -7.566 -0.678 1.00 0.00 C ATOM 294 O ASP A 21 -7.502 -8.790 -0.714 1.00 0.00 O ATOM 295 CB ASP A 21 -9.974 -6.489 -0.615 1.00 0.00 C ATOM 296 CG ASP A 21 -10.743 -7.623 -1.340 1.00 0.00 C ATOM 297 OD1 ASP A 21 -10.862 -8.721 -0.827 1.00 0.00 O ATOM 298 OD2 ASP A 21 -11.276 -7.407 -2.434 1.00 0.00 O ATOM 0 H ASP A 21 -8.778 -4.990 0.871 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.099 -7.801 0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.664 -5.956 0.039 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.620 -5.773 -1.356 1.00 0.00 H new ATOM 302 N TRP A 22 -6.851 -6.713 -1.310 1.00 0.00 N ATOM 303 CA TRP A 22 -5.757 -7.146 -2.190 1.00 0.00 C ATOM 304 C TRP A 22 -4.641 -7.876 -1.430 1.00 0.00 C ATOM 305 O TRP A 22 -4.332 -9.018 -1.785 1.00 0.00 O ATOM 306 CB TRP A 22 -5.189 -5.980 -3.003 1.00 0.00 C ATOM 307 CG TRP A 22 -4.236 -6.331 -4.055 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.546 -6.444 -5.374 1.00 0.00 C ATOM 309 CD2 TRP A 22 -2.826 -6.664 -3.971 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.440 -6.824 -6.099 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.351 -7.028 -5.293 1.00 0.00 C ATOM 312 CE3 TRP A 22 -1.860 -6.757 -2.921 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.055 -7.478 -5.534 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.556 -7.222 -3.152 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.162 -7.610 -4.451 1.00 0.00 C ATOM 0 H TRP A 22 -6.931 -5.700 -1.225 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.194 -7.863 -2.885 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.021 -5.443 -3.459 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.702 -5.288 -2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.524 -6.261 -5.794 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.432 -6.940 -7.112 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.142 -6.461 -1.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.738 -7.723 -6.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.147 -7.283 -2.335 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.828 -8.010 -4.616 1.00 0.00 H new ATOM 325 N LEU A 23 -4.102 -7.283 -0.350 1.00 0.00 N ATOM 326 CA LEU A 23 -3.061 -7.901 0.485 1.00 0.00 C ATOM 327 C LEU A 23 -3.553 -9.282 0.996 1.00 0.00 C ATOM 328 O LEU A 23 -2.842 -10.286 0.867 1.00 0.00 O ATOM 329 CB LEU A 23 -2.648 -7.016 1.676 1.00 0.00 C ATOM 330 CG LEU A 23 -1.539 -5.960 1.511 1.00 0.00 C ATOM 331 CD1 LEU A 23 -0.334 -6.464 0.731 1.00 0.00 C ATOM 332 CD2 LEU A 23 -1.977 -4.649 0.888 1.00 0.00 C ATOM 0 H LEU A 23 -4.380 -6.355 -0.031 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.177 -8.024 -0.140 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.543 -6.494 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.342 -7.682 2.482 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.264 -5.767 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.407 -5.669 0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.103 -7.318 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.648 -6.767 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.122 -3.976 0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.376 -4.835 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.748 -4.191 1.508 1.00 0.00 H new ATOM 343 N ARG A 24 -4.789 -9.355 1.512 1.00 0.00 N ATOM 344 CA ARG A 24 -5.398 -10.589 2.010 1.00 0.00 C ATOM 345 C ARG A 24 -5.597 -11.669 0.925 1.00 0.00 C ATOM 346 O ARG A 24 -5.204 -12.822 1.126 1.00 0.00 O ATOM 347 CB ARG A 24 -6.703 -10.259 2.730 1.00 0.00 C ATOM 348 CG ARG A 24 -7.311 -11.464 3.457 1.00 0.00 C ATOM 349 CD ARG A 24 -8.367 -11.030 4.487 1.00 0.00 C ATOM 350 NE ARG A 24 -8.283 -11.857 5.702 1.00 0.00 N ATOM 351 CZ ARG A 24 -8.741 -11.553 6.902 1.00 0.00 C ATOM 352 NH1 ARG A 24 -9.467 -10.494 7.124 1.00 0.00 N ATOM 353 NH2 ARG A 24 -8.471 -12.311 7.918 1.00 0.00 N ATOM 0 H ARG A 24 -5.400 -8.543 1.595 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.697 -11.034 2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.522 -9.461 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.424 -9.877 2.007 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.766 -12.137 2.730 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.521 -12.024 3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.221 -9.981 4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.363 -11.115 4.052 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.822 -12.762 5.606 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.700 -9.865 6.355 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.802 -10.294 8.066 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.902 -13.148 7.793 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.828 -12.071 8.843 1.00 0.00 H new ATOM 364 N ALA A 25 -6.092 -11.280 -0.254 1.00 0.00 N ATOM 365 CA ALA A 25 -6.293 -12.162 -1.410 1.00 0.00 C ATOM 366 C ALA A 25 -4.959 -12.626 -2.047 1.00 0.00 C ATOM 367 O ALA A 25 -4.848 -13.777 -2.492 1.00 0.00 O ATOM 368 CB ALA A 25 -7.179 -11.454 -2.452 1.00 0.00 C ATOM 0 H ALA A 25 -6.372 -10.316 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.793 -13.063 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.327 -12.110 -3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.145 -11.215 -2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.693 -10.535 -2.778 1.00 0.00 H new ATOM 374 N THR A 26 -3.940 -11.766 -2.056 1.00 0.00 N ATOM 375 CA THR A 26 -2.563 -12.021 -2.516 1.00 0.00 C ATOM 376 C THR A 26 -1.837 -13.002 -1.579 1.00 0.00 C ATOM 377 O THR A 26 -1.232 -13.961 -2.071 1.00 0.00 O ATOM 378 CB THR A 26 -1.771 -10.707 -2.676 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.291 -9.969 -3.754 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.285 -10.873 -2.987 1.00 0.00 C ATOM 0 H THR A 26 -4.056 -10.809 -1.722 1.00 0.00 H new ATOM 0 HA THR A 26 -2.624 -12.487 -3.499 1.00 0.00 H new ATOM 0 HB THR A 26 -1.871 -10.219 -1.706 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.855 -9.092 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.179 -9.891 -3.080 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.196 -11.427 -2.181 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.168 -11.420 -3.923 1.00 0.00 H new ATOM 388 N GLY A 27 -1.911 -12.828 -0.253 1.00 0.00 N ATOM 389 CA GLY A 27 -1.371 -13.774 0.735 1.00 0.00 C ATOM 390 C GLY A 27 -0.812 -13.174 2.043 1.00 0.00 C ATOM 391 O GLY A 27 -0.021 -13.849 2.719 1.00 0.00 O ATOM 0 H GLY A 27 -2.355 -12.013 0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.160 -14.480 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.576 -14.347 0.257 1.00 0.00 H new ATOM 395 N PHE A 28 -1.157 -11.932 2.396 1.00 0.00 N ATOM 396 CA PHE A 28 -0.482 -11.118 3.408 1.00 0.00 C ATOM 397 C PHE A 28 -1.432 -10.274 4.284 1.00 0.00 C ATOM 398 O PHE A 28 -1.336 -9.036 4.295 1.00 0.00 O ATOM 399 CB PHE A 28 0.546 -10.203 2.718 1.00 0.00 C ATOM 400 CG PHE A 28 1.557 -10.878 1.826 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.675 -11.516 2.396 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.407 -10.831 0.425 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.632 -12.122 1.562 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.371 -11.435 -0.400 1.00 0.00 C ATOM 405 CZ PHE A 28 3.474 -12.087 0.168 1.00 0.00 C ATOM 0 H PHE A 28 -1.946 -11.448 1.967 1.00 0.00 H new ATOM 0 HA PHE A 28 0.005 -11.815 4.090 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.003 -9.468 2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.085 -9.653 3.489 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.797 -11.540 3.469 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.555 -10.333 -0.013 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.490 -12.615 1.995 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.262 -11.397 -1.474 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.204 -12.564 -0.469 1.00 0.00 H new ATOM 414 N PRO A 29 -2.370 -10.875 5.037 1.00 0.00 N ATOM 415 CA PRO A 29 -3.327 -10.130 5.859 1.00 0.00 C ATOM 416 C PRO A 29 -2.671 -9.212 6.933 1.00 0.00 C ATOM 417 O PRO A 29 -3.289 -8.257 7.407 1.00 0.00 O ATOM 418 CB PRO A 29 -4.273 -11.176 6.444 1.00 0.00 C ATOM 419 CG PRO A 29 -3.480 -12.470 6.414 1.00 0.00 C ATOM 420 CD PRO A 29 -2.511 -12.304 5.256 1.00 0.00 C ATOM 0 HA PRO A 29 -3.870 -9.409 5.248 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.571 -10.917 7.460 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.187 -11.257 5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.950 -12.631 7.353 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.132 -13.330 6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.548 -12.758 5.488 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.888 -12.798 4.361 1.00 0.00 H new ATOM 425 N GLN A 30 -1.402 -9.428 7.278 1.00 0.00 N ATOM 426 CA GLN A 30 -0.562 -8.604 8.165 1.00 0.00 C ATOM 427 C GLN A 30 -0.249 -7.222 7.592 1.00 0.00 C ATOM 428 O GLN A 30 -0.236 -6.242 8.330 1.00 0.00 O ATOM 429 CB GLN A 30 0.725 -9.379 8.484 1.00 0.00 C ATOM 430 CG GLN A 30 1.750 -8.642 9.350 1.00 0.00 C ATOM 431 CD GLN A 30 1.240 -8.217 10.712 1.00 0.00 C ATOM 432 OE1 GLN A 30 1.325 -8.964 11.693 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.723 -7.044 10.884 1.00 0.00 N ATOM 0 H GLN A 30 -0.893 -10.238 6.924 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.124 -8.414 9.079 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.453 -10.307 8.987 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.203 -9.655 7.544 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.619 -9.285 9.487 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.090 -7.757 8.812 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.638 -6.403 10.095 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.400 -6.760 11.809 1.00 0.00 H new ATOM 440 N TYR A 31 0.076 -7.074 6.318 1.00 0.00 N ATOM 441 CA TYR A 31 0.508 -5.797 5.723 1.00 0.00 C ATOM 442 C TYR A 31 -0.627 -4.744 5.749 1.00 0.00 C ATOM 443 O TYR A 31 -0.386 -3.577 6.076 1.00 0.00 O ATOM 444 CB TYR A 31 0.949 -5.990 4.280 1.00 0.00 C ATOM 445 CG TYR A 31 2.329 -6.577 4.070 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.454 -6.145 4.829 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.497 -7.503 3.032 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.728 -6.713 4.562 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.736 -8.115 2.825 1.00 0.00 C ATOM 450 CZ TYR A 31 4.855 -7.690 3.555 1.00 0.00 C ATOM 451 OH TYR A 31 6.079 -8.232 3.282 1.00 0.00 O ATOM 0 H TYR A 31 0.050 -7.843 5.649 1.00 0.00 H new ATOM 0 HA TYR A 31 1.345 -5.441 6.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.224 -6.636 3.785 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.909 -5.023 3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.340 -5.395 5.598 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.664 -7.745 2.388 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.593 -6.398 5.127 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.831 -8.914 2.104 1.00 0.00 H new ATOM 0 HH TYR A 31 5.992 -8.891 2.562 1.00 0.00 H new ATOM 460 N ALA A 32 -1.860 -5.158 5.464 1.00 0.00 N ATOM 461 CA ALA A 32 -3.025 -4.329 5.644 1.00 0.00 C ATOM 462 C ALA A 32 -3.239 -3.926 7.109 1.00 0.00 C ATOM 463 O ALA A 32 -3.554 -2.775 7.411 1.00 0.00 O ATOM 464 CB ALA A 32 -4.207 -5.117 5.125 1.00 0.00 C ATOM 0 H ALA A 32 -2.068 -6.088 5.099 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.899 -3.394 5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.116 -4.527 5.241 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.056 -5.348 4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.302 -6.045 5.689 1.00 0.00 H new ATOM 470 N GLN A 33 -2.999 -4.847 8.043 1.00 0.00 N ATOM 471 CA GLN A 33 -3.128 -4.631 9.482 1.00 0.00 C ATOM 472 C GLN A 33 -2.089 -3.657 10.047 1.00 0.00 C ATOM 473 O GLN A 33 -2.409 -2.834 10.895 1.00 0.00 O ATOM 474 CB GLN A 33 -3.103 -5.992 10.192 1.00 0.00 C ATOM 475 CG GLN A 33 -3.851 -5.949 11.527 1.00 0.00 C ATOM 476 CD GLN A 33 -4.096 -7.358 12.052 1.00 0.00 C ATOM 477 OE1 GLN A 33 -3.169 -8.095 12.410 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.318 -7.825 12.103 1.00 0.00 N ATOM 0 H GLN A 33 -2.700 -5.794 7.810 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.085 -4.144 9.670 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.553 -6.747 9.547 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.070 -6.294 10.364 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.273 -5.379 12.255 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.802 -5.432 11.400 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.101 -7.238 11.814 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -5.487 -8.775 12.432 1.00 0.00 H new ATOM 485 N LEU A 34 -0.867 -3.664 9.506 1.00 0.00 N ATOM 486 CA LEU A 34 0.202 -2.686 9.768 1.00 0.00 C ATOM 487 C LEU A 34 -0.214 -1.263 9.366 1.00 0.00 C ATOM 488 O LEU A 34 0.128 -0.296 10.043 1.00 0.00 O ATOM 489 CB LEU A 34 1.489 -3.110 9.071 1.00 0.00 C ATOM 490 CG LEU A 34 2.402 -4.022 9.867 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.144 -5.028 8.944 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.429 -3.247 10.712 1.00 0.00 C ATOM 0 H LEU A 34 -0.579 -4.383 8.842 1.00 0.00 H new ATOM 0 HA LEU A 34 0.384 -2.667 10.842 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.227 -3.613 8.140 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.047 -2.213 8.803 1.00 0.00 H new ATOM 0 HG LEU A 34 1.752 -4.570 10.550 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.790 -5.667 9.547 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.415 -5.644 8.417 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.748 -4.481 8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.055 -3.951 11.260 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.054 -2.639 10.058 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.906 -2.601 11.418 1.00 0.00 H new ATOM 503 N TYR A 35 -0.927 -1.101 8.252 1.00 0.00 N ATOM 504 CA TYR A 35 -1.528 0.179 7.853 1.00 0.00 C ATOM 505 C TYR A 35 -2.770 0.551 8.678 1.00 0.00 C ATOM 506 O TYR A 35 -2.875 1.690 9.141 1.00 0.00 O ATOM 507 CB TYR A 35 -1.851 0.188 6.366 1.00 0.00 C ATOM 508 CG TYR A 35 -2.515 1.472 5.898 1.00 0.00 C ATOM 509 CD1 TYR A 35 -3.914 1.566 5.912 1.00 0.00 C ATOM 510 CD2 TYR A 35 -1.735 2.530 5.403 1.00 0.00 C ATOM 511 CE1 TYR A 35 -4.552 2.731 5.420 1.00 0.00 C ATOM 512 CE2 TYR A 35 -2.367 3.665 4.853 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.771 3.759 4.850 1.00 0.00 C ATOM 514 OH TYR A 35 -4.373 4.862 4.316 1.00 0.00 O ATOM 0 H TYR A 35 -1.107 -1.858 7.593 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.779 0.943 8.060 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.931 0.037 5.801 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.505 -0.654 6.139 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.506 0.749 6.298 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.657 2.475 5.443 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.626 2.832 5.480 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.772 4.463 4.434 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.213 5.038 4.790 1.00 0.00 H new ATOM 523 N GLU A 36 -3.691 -0.382 8.921 1.00 0.00 N ATOM 524 CA GLU A 36 -4.861 -0.157 9.783 1.00 0.00 C ATOM 525 C GLU A 36 -4.474 0.172 11.244 1.00 0.00 C ATOM 526 O GLU A 36 -5.264 0.805 11.951 1.00 0.00 O ATOM 527 CB GLU A 36 -5.818 -1.360 9.743 1.00 0.00 C ATOM 528 CG GLU A 36 -6.593 -1.449 8.417 1.00 0.00 C ATOM 529 CD GLU A 36 -7.674 -2.539 8.452 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.444 -3.648 8.994 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.797 -2.305 7.924 1.00 0.00 O ATOM 0 H GLU A 36 -3.650 -1.321 8.525 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.373 0.717 9.381 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.249 -2.278 9.891 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.525 -1.286 10.570 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.057 -0.486 8.203 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.897 -1.655 7.604 1.00 0.00 H new ATOM 536 N ASP A 37 -3.262 -0.185 11.687 1.00 0.00 N ATOM 537 CA ASP A 37 -2.700 0.202 12.978 1.00 0.00 C ATOM 538 C ASP A 37 -2.591 1.729 13.141 1.00 0.00 C ATOM 539 O ASP A 37 -3.199 2.300 14.055 1.00 0.00 O ATOM 540 CB ASP A 37 -1.329 -0.470 13.181 1.00 0.00 C ATOM 541 CG ASP A 37 -0.862 -0.361 14.642 1.00 0.00 C ATOM 542 OD1 ASP A 37 -1.288 -1.187 15.478 1.00 0.00 O ATOM 543 OD2 ASP A 37 -0.077 0.554 14.957 1.00 0.00 O ATOM 0 H ASP A 37 -2.631 -0.768 11.138 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.387 -0.145 13.750 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.391 -1.520 12.894 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.593 -0.004 12.526 1.00 0.00 H new ATOM 547 N PHE A 38 -1.880 2.411 12.238 1.00 0.00 N ATOM 548 CA PHE A 38 -1.641 3.872 12.238 1.00 0.00 C ATOM 549 C PHE A 38 -1.065 4.479 10.962 1.00 0.00 C ATOM 550 O PHE A 38 -0.481 5.560 11.015 1.00 0.00 O ATOM 551 CB PHE A 38 -0.860 4.314 13.506 1.00 0.00 C ATOM 552 CG PHE A 38 -1.653 5.287 14.363 1.00 0.00 C ATOM 553 CD1 PHE A 38 -2.017 6.549 13.842 1.00 0.00 C ATOM 554 CD2 PHE A 38 -2.111 4.905 15.631 1.00 0.00 C ATOM 555 CE1 PHE A 38 -2.836 7.416 14.599 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.921 5.763 16.378 1.00 0.00 C ATOM 557 CZ PHE A 38 -3.290 7.013 15.868 1.00 0.00 C ATOM 0 H PHE A 38 -1.432 1.946 11.448 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.644 4.297 12.266 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.607 3.435 14.099 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.080 4.779 13.207 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.669 6.851 12.865 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.836 3.941 16.033 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.112 8.383 14.206 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.265 5.460 17.356 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.923 7.668 16.448 1.00 0.00 H new ATOM 566 N LEU A 39 -1.187 3.813 9.811 1.00 0.00 N ATOM 567 CA LEU A 39 -0.539 4.098 8.513 1.00 0.00 C ATOM 568 C LEU A 39 1.002 4.074 8.703 1.00 0.00 C ATOM 569 O LEU A 39 1.634 5.091 9.007 1.00 0.00 O ATOM 570 CB LEU A 39 -1.091 5.382 7.861 1.00 0.00 C ATOM 571 CG LEU A 39 -2.624 5.578 7.758 1.00 0.00 C ATOM 572 CD1 LEU A 39 -3.303 6.062 9.000 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.903 6.685 6.708 1.00 0.00 C ATOM 0 H LEU A 39 -1.789 2.992 9.750 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.784 3.318 7.792 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.688 6.230 8.414 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.684 5.438 6.851 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.011 4.588 7.519 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.372 6.164 8.814 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.141 5.346 9.806 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.891 7.030 9.286 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.978 6.840 6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.428 7.614 7.023 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.499 6.381 5.742 1.00 0.00 H new ATOM 584 N PHE A 40 1.615 2.905 8.570 1.00 0.00 N ATOM 585 CA PHE A 40 3.071 2.672 8.673 1.00 0.00 C ATOM 586 C PHE A 40 3.908 3.080 7.431 1.00 0.00 C ATOM 587 O PHE A 40 3.685 2.539 6.383 1.00 0.00 O ATOM 588 CB PHE A 40 3.253 1.227 9.160 1.00 0.00 C ATOM 589 CG PHE A 40 3.146 0.129 8.105 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.121 0.047 7.089 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.139 -0.927 8.130 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.099 -0.961 6.148 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.081 -1.976 7.161 1.00 0.00 C ATOM 594 CZ PHE A 40 3.033 -1.966 6.200 1.00 0.00 C ATOM 0 H PHE A 40 1.098 2.047 8.378 1.00 0.00 H new ATOM 0 HA PHE A 40 3.503 3.358 9.402 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.231 1.149 9.635 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.508 1.032 9.931 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.347 0.800 7.066 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.919 -0.921 8.877 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.348 -0.960 5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.821 -2.763 7.159 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.970 -2.775 5.488 1.00 0.00 H new ATOM 603 N PRO A 41 4.884 4.021 7.524 1.00 0.00 N ATOM 604 CA PRO A 41 5.673 4.442 6.359 1.00 0.00 C ATOM 605 C PRO A 41 6.968 3.634 6.264 1.00 0.00 C ATOM 606 O PRO A 41 8.052 4.114 6.619 1.00 0.00 O ATOM 607 CB PRO A 41 5.913 5.925 6.623 1.00 0.00 C ATOM 608 CG PRO A 41 5.971 6.089 8.124 1.00 0.00 C ATOM 609 CD PRO A 41 5.064 4.954 8.632 1.00 0.00 C ATOM 0 HA PRO A 41 5.179 4.276 5.402 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.843 6.256 6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.112 6.530 6.197 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.989 5.992 8.502 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.607 7.067 8.437 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.516 4.453 9.488 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.103 5.348 8.964 1.00 0.00 H new ATOM 614 N ILE A 42 6.901 2.398 5.761 1.00 0.00 N ATOM 615 CA ILE A 42 8.093 1.536 5.567 1.00 0.00 C ATOM 616 C ILE A 42 8.774 1.876 4.242 1.00 0.00 C ATOM 617 O ILE A 42 8.176 2.450 3.336 1.00 0.00 O ATOM 618 CB ILE A 42 7.821 0.035 5.775 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.375 -0.661 4.441 1.00 0.00 C ATOM 620 CG2 ILE A 42 6.886 -0.132 6.944 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.433 -1.866 4.561 1.00 0.00 C ATOM 0 H ILE A 42 6.026 1.959 5.474 1.00 0.00 H new ATOM 0 HA ILE A 42 8.801 1.763 6.364 1.00 0.00 H new ATOM 0 HB ILE A 42 8.737 -0.494 6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 42 6.888 0.087 3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.272 -0.984 3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.686 -1.192 7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.345 0.287 7.839 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.950 0.387 6.738 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.205 -2.250 3.567 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.914 -2.647 5.150 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.510 -1.558 5.052 1.00 0.00 H new ATOM 632 N ASP A 43 10.015 1.425 4.088 1.00 0.00 N ATOM 633 CA ASP A 43 10.728 1.436 2.815 1.00 0.00 C ATOM 634 C ASP A 43 10.450 0.127 2.047 1.00 0.00 C ATOM 635 O ASP A 43 10.610 -0.961 2.606 1.00 0.00 O ATOM 636 CB ASP A 43 12.229 1.634 3.116 1.00 0.00 C ATOM 637 CG ASP A 43 12.996 2.041 1.825 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.565 1.891 0.747 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.174 2.560 2.008 1.00 0.00 O ATOM 0 H ASP A 43 10.562 1.036 4.856 1.00 0.00 H new ATOM 0 HA ASP A 43 10.388 2.251 2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.354 2.403 3.878 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.649 0.713 3.520 1.00 0.00 H new ATOM 643 N ILE A 44 10.057 0.207 0.772 1.00 0.00 N ATOM 644 CA ILE A 44 9.964 -0.967 -0.112 1.00 0.00 C ATOM 645 C ILE A 44 11.313 -1.708 -0.153 1.00 0.00 C ATOM 646 O ILE A 44 11.315 -2.933 -0.138 1.00 0.00 O ATOM 647 CB ILE A 44 9.467 -0.602 -1.527 1.00 0.00 C ATOM 648 CG1 ILE A 44 8.036 -0.031 -1.481 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.546 -1.807 -2.489 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.950 -1.010 -1.010 1.00 0.00 C ATOM 0 H ILE A 44 9.794 1.083 0.321 1.00 0.00 H new ATOM 0 HA ILE A 44 9.214 -1.639 0.305 1.00 0.00 H new ATOM 0 HB ILE A 44 10.131 0.171 -1.914 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.030 0.836 -0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.773 0.325 -2.477 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.188 -1.510 -3.475 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.580 -2.144 -2.565 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.927 -2.619 -2.107 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.982 -0.509 -1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.918 -1.868 -1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.179 -1.349 0.000 1.00 0.00 H new ATOM 661 N SER A 45 12.455 -1.016 -0.135 1.00 0.00 N ATOM 662 CA SER A 45 13.781 -1.633 -0.055 1.00 0.00 C ATOM 663 C SER A 45 13.939 -2.599 1.134 1.00 0.00 C ATOM 664 O SER A 45 14.551 -3.659 0.979 1.00 0.00 O ATOM 665 CB SER A 45 14.829 -0.531 -0.064 1.00 0.00 C ATOM 666 OG SER A 45 16.100 -0.932 0.403 1.00 0.00 O ATOM 0 H SER A 45 12.485 0.003 -0.176 1.00 0.00 H new ATOM 0 HA SER A 45 13.920 -2.270 -0.929 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.932 -0.152 -1.081 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.474 0.297 0.550 1.00 0.00 H new ATOM 0 HG SER A 45 16.717 -0.172 0.365 1.00 0.00 H new ATOM 893 N GLU A 60 6.834 -6.015 -7.206 1.00 0.00 N ATOM 894 CA GLU A 60 6.201 -4.859 -7.864 1.00 0.00 C ATOM 895 C GLU A 60 4.685 -4.822 -7.600 1.00 0.00 C ATOM 896 O GLU A 60 4.129 -3.762 -7.305 1.00 0.00 O ATOM 897 CB GLU A 60 6.457 -4.885 -9.373 1.00 0.00 C ATOM 898 CG GLU A 60 7.863 -4.417 -9.768 1.00 0.00 C ATOM 899 CD GLU A 60 7.878 -2.958 -10.234 1.00 0.00 C ATOM 900 OE1 GLU A 60 7.522 -2.665 -11.397 1.00 0.00 O ATOM 901 OE2 GLU A 60 8.256 -2.054 -9.437 1.00 0.00 O ATOM 0 HA GLU A 60 6.649 -3.961 -7.439 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.305 -5.900 -9.741 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.721 -4.252 -9.868 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.535 -4.532 -8.917 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.246 -5.055 -10.565 1.00 0.00 H new ATOM 906 N ALA A 61 4.007 -5.969 -7.673 1.00 0.00 N ATOM 907 CA ALA A 61 2.585 -6.110 -7.372 1.00 0.00 C ATOM 908 C ALA A 61 2.281 -5.807 -5.885 1.00 0.00 C ATOM 909 O ALA A 61 1.383 -5.009 -5.600 1.00 0.00 O ATOM 910 CB ALA A 61 2.162 -7.532 -7.768 1.00 0.00 C ATOM 0 H ALA A 61 4.445 -6.847 -7.951 1.00 0.00 H new ATOM 0 HA ALA A 61 2.008 -5.382 -7.943 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.102 -7.669 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.340 -7.681 -8.833 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.743 -8.257 -7.198 1.00 0.00 H new ATOM 916 N LEU A 62 3.068 -6.369 -4.961 1.00 0.00 N ATOM 917 CA LEU A 62 2.958 -6.104 -3.533 1.00 0.00 C ATOM 918 C LEU A 62 3.283 -4.626 -3.247 1.00 0.00 C ATOM 919 O LEU A 62 2.492 -3.924 -2.628 1.00 0.00 O ATOM 920 CB LEU A 62 3.902 -7.085 -2.807 1.00 0.00 C ATOM 921 CG LEU A 62 3.652 -7.326 -1.298 1.00 0.00 C ATOM 922 CD1 LEU A 62 4.964 -7.731 -0.667 1.00 0.00 C ATOM 923 CD2 LEU A 62 3.115 -6.138 -0.501 1.00 0.00 C ATOM 0 H LEU A 62 3.809 -7.030 -5.194 1.00 0.00 H new ATOM 0 HA LEU A 62 1.944 -6.264 -3.167 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.845 -8.047 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.923 -6.721 -2.926 1.00 0.00 H new ATOM 0 HG LEU A 62 2.874 -8.089 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.816 -7.907 0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.328 -8.644 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.695 -6.935 -0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.981 -6.429 0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.823 -5.311 -0.558 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.157 -5.824 -0.916 1.00 0.00 H new ATOM 934 N CYS A 63 4.411 -4.131 -3.769 1.00 0.00 N ATOM 935 CA CYS A 63 4.817 -2.726 -3.767 1.00 0.00 C ATOM 936 C CYS A 63 3.707 -1.809 -4.258 1.00 0.00 C ATOM 937 O CYS A 63 3.528 -0.756 -3.669 1.00 0.00 O ATOM 938 CB CYS A 63 6.107 -2.538 -4.570 1.00 0.00 C ATOM 939 SG CYS A 63 6.577 -0.796 -4.759 1.00 0.00 S ATOM 0 H CYS A 63 5.097 -4.731 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 63 5.017 -2.440 -2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.917 -3.076 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.983 -2.984 -5.557 1.00 0.00 H new ATOM 0 HG CYS A 63 7.677 -0.716 -5.446 1.00 0.00 H new ATOM 944 N ARG A 64 2.878 -2.179 -5.240 1.00 0.00 N ATOM 945 CA ARG A 64 1.763 -1.317 -5.658 1.00 0.00 C ATOM 946 C ARG A 64 0.842 -0.927 -4.490 1.00 0.00 C ATOM 947 O ARG A 64 0.587 0.265 -4.287 1.00 0.00 O ATOM 948 CB ARG A 64 0.995 -1.967 -6.799 1.00 0.00 C ATOM 949 CG ARG A 64 -0.022 -1.002 -7.427 1.00 0.00 C ATOM 950 CD ARG A 64 -0.133 -1.238 -8.933 1.00 0.00 C ATOM 951 NE ARG A 64 -0.475 -2.636 -9.271 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.070 -3.311 -10.328 1.00 0.00 C ATOM 953 NH1 ARG A 64 0.697 -2.786 -11.234 1.00 0.00 N ATOM 954 NH2 ARG A 64 -0.439 -4.540 -10.502 1.00 0.00 N ATOM 0 H ARG A 64 2.954 -3.056 -5.755 1.00 0.00 H new ATOM 0 HA ARG A 64 2.188 -0.381 -6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.696 -2.304 -7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.476 -2.852 -6.430 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.997 -1.139 -6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.281 0.028 -7.237 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.892 -0.573 -9.345 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.812 -0.975 -9.408 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.087 -3.128 -8.620 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.007 -1.819 -11.142 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.990 -3.341 -12.038 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.047 -4.992 -9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.122 -5.056 -11.322 1.00 0.00 H new ATOM 965 N ARG A 65 0.434 -1.898 -3.656 1.00 0.00 N ATOM 966 CA ARG A 65 -0.364 -1.633 -2.448 1.00 0.00 C ATOM 967 C ARG A 65 0.472 -1.139 -1.271 1.00 0.00 C ATOM 968 O ARG A 65 0.039 -0.193 -0.613 1.00 0.00 O ATOM 969 CB ARG A 65 -1.153 -2.877 -2.019 1.00 0.00 C ATOM 970 CG ARG A 65 -2.238 -3.318 -3.016 1.00 0.00 C ATOM 971 CD ARG A 65 -3.186 -2.167 -3.384 1.00 0.00 C ATOM 972 NE ARG A 65 -4.473 -2.645 -3.922 1.00 0.00 N ATOM 973 CZ ARG A 65 -4.737 -3.030 -5.159 1.00 0.00 C ATOM 974 NH1 ARG A 65 -3.816 -3.098 -6.077 1.00 0.00 N ATOM 975 NH2 ARG A 65 -5.953 -3.350 -5.495 1.00 0.00 N ATOM 0 H ARG A 65 0.647 -2.885 -3.800 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.053 -0.835 -2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.455 -3.702 -1.872 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.622 -2.680 -1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.765 -3.701 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.813 -4.138 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.370 -1.556 -2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.704 -1.525 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 65 -5.250 -2.683 -3.263 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.853 -2.850 -5.852 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -4.058 -3.400 -7.021 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -6.702 -3.304 -4.804 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -6.157 -3.647 -6.449 1.00 0.00 H new ATOM 986 N LEU A 66 1.661 -1.701 -1.041 1.00 0.00 N ATOM 987 CA LEU A 66 2.520 -1.241 0.046 1.00 0.00 C ATOM 988 C LEU A 66 3.006 0.194 -0.162 1.00 0.00 C ATOM 989 O LEU A 66 2.813 0.989 0.734 1.00 0.00 O ATOM 990 CB LEU A 66 3.653 -2.246 0.318 1.00 0.00 C ATOM 991 CG LEU A 66 3.682 -2.747 1.752 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.437 -3.486 2.193 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.840 -3.705 1.880 1.00 0.00 C ATOM 0 H LEU A 66 2.046 -2.469 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 66 1.919 -1.202 0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.543 -3.097 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.609 -1.777 0.085 1.00 0.00 H new ATOM 0 HG LEU A 66 3.764 -1.863 2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.551 -3.805 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.573 -2.826 2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.289 -4.360 1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.888 -4.083 2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.701 -4.538 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.769 -3.187 1.641 1.00 0.00 H new ATOM 1004 N ASN A 67 3.514 0.562 -1.338 1.00 0.00 N ATOM 1005 CA ASN A 67 3.820 1.947 -1.708 1.00 0.00 C ATOM 1006 C ASN A 67 2.616 2.855 -1.497 1.00 0.00 C ATOM 1007 O ASN A 67 2.762 3.894 -0.875 1.00 0.00 O ATOM 1008 CB ASN A 67 4.297 2.019 -3.176 1.00 0.00 C ATOM 1009 CG ASN A 67 4.625 3.411 -3.679 1.00 0.00 C ATOM 1010 OD1 ASN A 67 5.233 4.239 -2.984 1.00 0.00 O ATOM 1011 ND2 ASN A 67 4.248 3.742 -4.882 1.00 0.00 N ATOM 0 H ASN A 67 3.729 -0.107 -2.077 1.00 0.00 H new ATOM 0 HA ASN A 67 4.622 2.298 -1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.182 1.392 -3.285 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.523 1.592 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.454 4.674 -5.243 1.00 0.00 H new ATOM 0 HD22 ASN A 67 3.747 3.069 -5.463 1.00 0.00 H new ATOM 1017 N THR A 68 1.421 2.475 -1.938 1.00 0.00 N ATOM 1018 CA THR A 68 0.177 3.216 -1.669 1.00 0.00 C ATOM 1019 C THR A 68 -0.048 3.434 -0.155 1.00 0.00 C ATOM 1020 O THR A 68 -0.243 4.570 0.282 1.00 0.00 O ATOM 1021 CB THR A 68 -0.990 2.484 -2.353 1.00 0.00 C ATOM 1022 OG1 THR A 68 -1.065 2.903 -3.694 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.361 2.668 -1.731 1.00 0.00 C ATOM 0 H THR A 68 1.279 1.635 -2.499 1.00 0.00 H new ATOM 0 HA THR A 68 0.248 4.219 -2.090 1.00 0.00 H new ATOM 0 HB THR A 68 -0.755 1.426 -2.237 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.602 2.255 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.098 2.104 -2.302 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.345 2.307 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.626 3.725 -1.741 1.00 0.00 H new ATOM 1031 N LEU A 69 0.071 2.388 0.672 1.00 0.00 N ATOM 1032 CA LEU A 69 -0.072 2.432 2.134 1.00 0.00 C ATOM 1033 C LEU A 69 1.044 3.259 2.817 1.00 0.00 C ATOM 1034 O LEU A 69 0.748 4.139 3.624 1.00 0.00 O ATOM 1035 CB LEU A 69 -0.139 0.975 2.653 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.562 0.370 2.696 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -2.505 0.710 1.546 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -1.498 -1.141 2.843 1.00 0.00 C ATOM 0 H LEU A 69 0.278 1.450 0.328 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.994 2.952 2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.489 0.349 2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.286 0.941 3.656 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.000 0.855 3.568 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.465 0.220 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -2.652 1.789 1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.073 0.364 0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.509 -1.547 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.960 -1.566 1.996 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.979 -1.395 3.767 1.00 0.00 H new ATOM 1049 N ASN A 70 2.299 3.047 2.417 1.00 0.00 N ATOM 1050 CA ASN A 70 3.519 3.732 2.853 1.00 0.00 C ATOM 1051 C ASN A 70 3.540 5.215 2.456 1.00 0.00 C ATOM 1052 O ASN A 70 4.081 6.061 3.163 1.00 0.00 O ATOM 1053 CB ASN A 70 4.758 3.029 2.247 1.00 0.00 C ATOM 1054 CG ASN A 70 4.946 1.571 2.594 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.489 1.072 3.614 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.618 0.817 1.773 1.00 0.00 N ATOM 0 H ASN A 70 2.506 2.331 1.721 1.00 0.00 H new ATOM 0 HA ASN A 70 3.540 3.681 3.942 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.702 3.116 1.162 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.648 3.572 2.565 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.756 -0.171 1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.007 1.214 0.918 1.00 0.00 H new ATOM 1062 N LYS A 71 2.968 5.540 1.300 1.00 0.00 N ATOM 1063 CA LYS A 71 2.789 6.904 0.761 1.00 0.00 C ATOM 1064 C LYS A 71 1.700 7.643 1.515 1.00 0.00 C ATOM 1065 O LYS A 71 1.987 8.708 2.033 1.00 0.00 O ATOM 1066 CB LYS A 71 2.537 6.859 -0.760 1.00 0.00 C ATOM 1067 CG LYS A 71 2.306 8.239 -1.379 1.00 0.00 C ATOM 1068 CD LYS A 71 2.678 8.238 -2.865 1.00 0.00 C ATOM 1069 CE LYS A 71 4.184 8.429 -3.034 1.00 0.00 C ATOM 1070 NZ LYS A 71 4.610 8.344 -4.454 1.00 0.00 N ATOM 0 H LYS A 71 2.594 4.828 0.673 1.00 0.00 H new ATOM 0 HA LYS A 71 3.710 7.467 0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.390 6.388 -1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.669 6.230 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.261 8.525 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.902 8.984 -0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.370 7.298 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.143 9.035 -3.381 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.472 9.399 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.711 7.672 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.639 8.480 -4.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.360 7.409 -4.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.129 9.083 -5.006 1.00 0.00 H new ATOM 1080 N CYS A 72 0.519 7.064 1.707 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.482 7.610 2.625 1.00 0.00 C ATOM 1082 C CYS A 72 0.004 7.681 4.083 1.00 0.00 C ATOM 1083 O CYS A 72 -0.377 8.574 4.825 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.782 6.822 2.471 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.509 7.194 0.869 1.00 0.00 S ATOM 0 H CYS A 72 0.227 6.208 1.235 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.666 8.650 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.586 5.753 2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.477 7.083 3.269 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.615 6.525 0.729 1.00 0.00 H new ATOM 1090 N ALA A 73 0.936 6.830 4.489 1.00 0.00 N ATOM 1091 CA ALA A 73 1.590 6.870 5.793 1.00 0.00 C ATOM 1092 C ALA A 73 2.543 8.059 6.000 1.00 0.00 C ATOM 1093 O ALA A 73 2.702 8.491 7.138 1.00 0.00 O ATOM 1094 CB ALA A 73 2.284 5.536 6.022 1.00 0.00 C ATOM 0 H ALA A 73 1.270 6.066 3.901 1.00 0.00 H new ATOM 0 HA ALA A 73 0.816 7.032 6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 73 2.780 5.546 6.993 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.547 4.734 5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.024 5.372 5.239 1.00 0.00 H new ATOM 1100 N VAL A 74 3.158 8.623 4.952 1.00 0.00 N ATOM 1101 CA VAL A 74 3.930 9.880 5.009 1.00 0.00 C ATOM 1102 C VAL A 74 3.095 11.103 4.611 1.00 0.00 C ATOM 1103 O VAL A 74 3.304 12.183 5.143 1.00 0.00 O ATOM 1104 CB VAL A 74 5.254 9.856 4.210 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.277 8.890 4.807 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.083 9.452 2.716 1.00 0.00 C ATOM 0 H VAL A 74 3.135 8.212 4.019 1.00 0.00 H new ATOM 0 HA VAL A 74 4.203 9.970 6.060 1.00 0.00 H new ATOM 0 HB VAL A 74 5.603 10.887 4.272 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.188 8.910 4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 74 6.507 9.189 5.830 1.00 0.00 H new ATOM 0 HG13 VAL A 74 5.866 7.880 4.808 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.055 9.459 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 74 4.653 8.452 2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 74 4.421 10.162 2.221 1.00 0.00 H new