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 176:sc= 1.03 USER MOD Single : A 30 GLN : amide:sc= 0.668 K(o=0.67,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 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.364 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.0133 USER MOD Single : A 70 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.1) 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 -8.721 -1.273 -0.088 1.00 0.00 N ATOM 259 CA GLU A 18 -8.355 -2.111 -1.229 1.00 0.00 C ATOM 260 C GLU A 18 -6.994 -2.736 -1.025 1.00 0.00 C ATOM 261 O GLU A 18 -6.793 -3.832 -1.518 1.00 0.00 O ATOM 262 CB GLU A 18 -8.314 -1.346 -2.566 1.00 0.00 C ATOM 263 CG GLU A 18 -9.618 -1.431 -3.372 1.00 0.00 C ATOM 264 CD GLU A 18 -9.440 -2.150 -4.726 1.00 0.00 C ATOM 265 OE1 GLU A 18 -8.599 -1.712 -5.550 1.00 0.00 O ATOM 266 OE2 GLU A 18 -10.166 -3.138 -4.993 1.00 0.00 O ATOM 0 HA GLU A 18 -9.137 -2.869 -1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.089 -0.298 -2.367 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.497 -1.738 -3.172 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.370 -1.956 -2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.997 -0.424 -3.548 1.00 0.00 H new ATOM 271 N ALA A 19 -6.070 -2.113 -0.292 1.00 0.00 N ATOM 272 CA ALA A 19 -4.866 -2.815 0.110 1.00 0.00 C ATOM 273 C ALA A 19 -5.184 -3.958 1.080 1.00 0.00 C ATOM 274 O ALA A 19 -4.645 -5.039 0.896 1.00 0.00 O ATOM 275 CB ALA A 19 -3.869 -1.830 0.684 1.00 0.00 C ATOM 0 H ALA A 19 -6.135 -1.146 0.026 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.414 -3.278 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.966 -2.360 0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.618 -1.085 -0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.305 -1.335 1.552 1.00 0.00 H new ATOM 281 N CYS A 20 -6.097 -3.804 2.047 1.00 0.00 N ATOM 282 CA CYS A 20 -6.512 -4.945 2.868 1.00 0.00 C ATOM 283 C CYS A 20 -7.080 -6.097 2.017 1.00 0.00 C ATOM 284 O CYS A 20 -6.618 -7.231 2.132 1.00 0.00 O ATOM 285 CB CYS A 20 -7.467 -4.498 3.980 1.00 0.00 C ATOM 286 SG CYS A 20 -7.659 -5.853 5.171 1.00 0.00 S ATOM 0 H CYS A 20 -6.553 -2.921 2.276 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.624 -5.349 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.076 -3.611 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.435 -4.227 3.559 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.466 -5.485 6.121 1.00 0.00 H new ATOM 291 N ASP A 21 -8.000 -5.801 1.094 1.00 0.00 N ATOM 292 CA ASP A 21 -8.515 -6.778 0.125 1.00 0.00 C ATOM 293 C ASP A 21 -7.420 -7.370 -0.788 1.00 0.00 C ATOM 294 O ASP A 21 -7.355 -8.585 -0.958 1.00 0.00 O ATOM 295 CB ASP A 21 -9.628 -6.121 -0.702 1.00 0.00 C ATOM 296 CG ASP A 21 -10.159 -7.052 -1.803 1.00 0.00 C ATOM 297 OD1 ASP A 21 -10.765 -8.102 -1.473 1.00 0.00 O ATOM 298 OD2 ASP A 21 -9.995 -6.729 -3.006 1.00 0.00 O ATOM 0 H ASP A 21 -8.412 -4.873 0.996 1.00 0.00 H new ATOM 0 HA ASP A 21 -8.913 -7.623 0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.448 -5.836 -0.043 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.249 -5.205 -1.155 1.00 0.00 H new ATOM 302 N TRP A 22 -6.542 -6.536 -1.348 1.00 0.00 N ATOM 303 CA TRP A 22 -5.484 -6.919 -2.284 1.00 0.00 C ATOM 304 C TRP A 22 -4.405 -7.756 -1.598 1.00 0.00 C ATOM 305 O TRP A 22 -4.134 -8.859 -2.050 1.00 0.00 O ATOM 306 CB TRP A 22 -4.876 -5.669 -2.936 1.00 0.00 C ATOM 307 CG TRP A 22 -3.916 -5.912 -4.059 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.226 -5.804 -5.374 1.00 0.00 C ATOM 309 CD2 TRP A 22 -2.521 -6.335 -4.021 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.130 -6.132 -6.140 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.065 -6.529 -5.359 1.00 0.00 C ATOM 312 CE3 TRP A 22 -1.585 -6.612 -2.994 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -0.803 -7.036 -5.662 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.318 -7.137 -3.283 1.00 0.00 C ATOM 315 CH2 TRP A 22 0.071 -7.371 -4.612 1.00 0.00 C ATOM 0 H TRP A 22 -6.549 -5.535 -1.154 1.00 0.00 H new ATOM 0 HA TRP A 22 -5.929 -7.539 -3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -5.689 -5.047 -3.309 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.363 -5.095 -2.164 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.188 -5.505 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.108 -6.087 -7.159 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.854 -6.414 -1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.500 -7.170 -6.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.365 -7.363 -2.477 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.036 -7.806 -4.827 1.00 0.00 H new ATOM 325 N LEU A 23 -3.833 -7.300 -0.477 1.00 0.00 N ATOM 326 CA LEU A 23 -2.847 -8.055 0.302 1.00 0.00 C ATOM 327 C LEU A 23 -3.422 -9.422 0.721 1.00 0.00 C ATOM 328 O LEU A 23 -2.745 -10.439 0.556 1.00 0.00 O ATOM 329 CB LEU A 23 -2.391 -7.258 1.547 1.00 0.00 C ATOM 330 CG LEU A 23 -1.266 -6.203 1.448 1.00 0.00 C ATOM 331 CD1 LEU A 23 -0.070 -6.670 0.631 1.00 0.00 C ATOM 332 CD2 LEU A 23 -1.656 -4.836 0.909 1.00 0.00 C ATOM 0 H LEU A 23 -4.046 -6.384 -0.081 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.975 -8.221 -0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.271 -6.750 1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.081 -7.986 2.296 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.013 -6.088 2.502 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.682 -5.881 0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.357 -7.562 1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.391 -6.902 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.779 -4.189 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.051 -4.942 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.418 -4.395 1.552 1.00 0.00 H new ATOM 343 N ARG A 24 -4.678 -9.471 1.190 1.00 0.00 N ATOM 344 CA ARG A 24 -5.390 -10.715 1.542 1.00 0.00 C ATOM 345 C ARG A 24 -5.580 -11.654 0.341 1.00 0.00 C ATOM 346 O ARG A 24 -5.254 -12.837 0.435 1.00 0.00 O ATOM 347 CB ARG A 24 -6.735 -10.344 2.192 1.00 0.00 C ATOM 348 CG ARG A 24 -7.472 -11.533 2.822 1.00 0.00 C ATOM 349 CD ARG A 24 -8.833 -11.083 3.370 1.00 0.00 C ATOM 350 NE ARG A 24 -9.324 -12.005 4.412 1.00 0.00 N ATOM 351 CZ ARG A 24 -10.530 -12.027 4.950 1.00 0.00 C ATOM 352 NH1 ARG A 24 -11.501 -11.266 4.528 1.00 0.00 N ATOM 353 NH2 ARG A 24 -10.788 -12.827 5.945 1.00 0.00 N ATOM 0 H ARG A 24 -5.240 -8.633 1.339 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.780 -11.275 2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.560 -9.590 2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.378 -9.889 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.613 -12.318 2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.871 -11.958 3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.747 -10.078 3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.556 -11.033 2.556 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.661 -12.700 4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.344 -10.621 3.753 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.418 -11.315 4.973 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.058 -13.438 6.310 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.720 -12.842 6.359 1.00 0.00 H new ATOM 364 N ALA A 25 -6.071 -11.135 -0.788 1.00 0.00 N ATOM 365 CA ALA A 25 -6.295 -11.886 -2.027 1.00 0.00 C ATOM 366 C ALA A 25 -4.986 -12.342 -2.715 1.00 0.00 C ATOM 367 O ALA A 25 -4.957 -13.395 -3.357 1.00 0.00 O ATOM 368 CB ALA A 25 -7.155 -11.029 -2.969 1.00 0.00 C ATOM 0 H ALA A 25 -6.331 -10.152 -0.868 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.817 -12.809 -1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.331 -11.573 -3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.109 -10.808 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.635 -10.096 -3.189 1.00 0.00 H new ATOM 374 N THR A 26 -3.902 -11.576 -2.559 1.00 0.00 N ATOM 375 CA THR A 26 -2.552 -11.870 -3.063 1.00 0.00 C ATOM 376 C THR A 26 -1.868 -12.966 -2.237 1.00 0.00 C ATOM 377 O THR A 26 -1.443 -13.972 -2.810 1.00 0.00 O ATOM 378 CB THR A 26 -1.698 -10.583 -3.082 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.167 -9.740 -4.110 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.212 -10.802 -3.371 1.00 0.00 C ATOM 0 H THR A 26 -3.941 -10.691 -2.054 1.00 0.00 H new ATOM 0 HA THR A 26 -2.647 -12.243 -4.083 1.00 0.00 H new ATOM 0 HB THR A 26 -1.793 -10.164 -2.080 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.679 -8.891 -4.085 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.305 -9.843 -3.364 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.216 -11.451 -2.606 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.097 -11.269 -4.349 1.00 0.00 H new ATOM 388 N GLY A 27 -1.759 -12.806 -0.908 1.00 0.00 N ATOM 389 CA GLY A 27 -1.104 -13.801 -0.040 1.00 0.00 C ATOM 390 C GLY A 27 -0.460 -13.298 1.263 1.00 0.00 C ATOM 391 O GLY A 27 0.387 -14.003 1.817 1.00 0.00 O ATOM 0 H GLY A 27 -2.118 -11.993 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.844 -14.557 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.332 -14.300 -0.625 1.00 0.00 H new ATOM 395 N PHE A 28 -0.808 -12.101 1.752 1.00 0.00 N ATOM 396 CA PHE A 28 -0.110 -11.405 2.845 1.00 0.00 C ATOM 397 C PHE A 28 -1.062 -10.690 3.822 1.00 0.00 C ATOM 398 O PHE A 28 -1.038 -9.459 3.925 1.00 0.00 O ATOM 399 CB PHE A 28 0.901 -10.409 2.274 1.00 0.00 C ATOM 400 CG PHE A 28 1.899 -10.998 1.310 1.00 0.00 C ATOM 401 CD1 PHE A 28 3.020 -11.687 1.800 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.679 -10.889 -0.074 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.888 -12.333 0.908 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.544 -11.534 -0.969 1.00 0.00 C ATOM 405 CZ PHE A 28 3.614 -12.287 -0.468 1.00 0.00 C ATOM 0 H PHE A 28 -1.603 -11.575 1.390 1.00 0.00 H new ATOM 0 HA PHE A 28 0.406 -12.173 3.421 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.357 -9.611 1.768 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.444 -9.950 3.101 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.213 -11.719 2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.847 -10.310 -0.447 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.757 -12.859 1.275 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.387 -11.451 -2.034 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.239 -12.842 -1.152 1.00 0.00 H new ATOM 414 N PRO A 29 -1.887 -11.420 4.594 1.00 0.00 N ATOM 415 CA PRO A 29 -2.809 -10.798 5.546 1.00 0.00 C ATOM 416 C PRO A 29 -2.102 -9.972 6.648 1.00 0.00 C ATOM 417 O PRO A 29 -2.726 -9.116 7.275 1.00 0.00 O ATOM 418 CB PRO A 29 -3.669 -11.953 6.074 1.00 0.00 C ATOM 419 CG PRO A 29 -2.818 -13.208 5.878 1.00 0.00 C ATOM 420 CD PRO A 29 -1.908 -12.874 4.697 1.00 0.00 C ATOM 0 HA PRO A 29 -3.428 -10.039 5.068 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -3.921 -11.808 7.125 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.609 -12.026 5.528 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.239 -13.438 6.772 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.438 -14.079 5.667 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.904 -13.267 4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.284 -13.323 3.778 1.00 0.00 H new ATOM 425 N GLN A 30 -0.789 -10.163 6.845 1.00 0.00 N ATOM 426 CA GLN A 30 0.072 -9.364 7.727 1.00 0.00 C ATOM 427 C GLN A 30 0.370 -7.945 7.202 1.00 0.00 C ATOM 428 O GLN A 30 0.365 -7.004 7.993 1.00 0.00 O ATOM 429 CB GLN A 30 1.383 -10.146 7.941 1.00 0.00 C ATOM 430 CG GLN A 30 2.449 -9.436 8.792 1.00 0.00 C ATOM 431 CD GLN A 30 1.991 -9.091 10.210 1.00 0.00 C ATOM 432 OE1 GLN A 30 2.145 -9.864 11.145 1.00 0.00 O ATOM 433 NE2 GLN A 30 1.417 -7.928 10.433 1.00 0.00 N ATOM 0 H GLN A 30 -0.278 -10.910 6.374 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.463 -9.211 8.664 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.144 -11.099 8.412 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.814 -10.372 6.966 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.332 -10.072 8.852 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.750 -8.519 8.286 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.281 -7.271 9.665 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.109 -7.684 11.374 1.00 0.00 H new ATOM 440 N TYR A 31 0.646 -7.746 5.909 1.00 0.00 N ATOM 441 CA TYR A 31 1.015 -6.418 5.382 1.00 0.00 C ATOM 442 C TYR A 31 -0.128 -5.400 5.494 1.00 0.00 C ATOM 443 O TYR A 31 0.096 -4.245 5.863 1.00 0.00 O ATOM 444 CB TYR A 31 1.453 -6.547 3.921 1.00 0.00 C ATOM 445 CG TYR A 31 2.849 -7.089 3.657 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.959 -6.765 4.466 1.00 0.00 C ATOM 447 CD2 TYR A 31 3.034 -7.920 2.539 1.00 0.00 C ATOM 448 CE1 TYR A 31 5.226 -7.316 4.180 1.00 0.00 C ATOM 449 CE2 TYR A 31 4.282 -8.503 2.273 1.00 0.00 C ATOM 450 CZ TYR A 31 5.387 -8.201 3.093 1.00 0.00 C ATOM 451 OH TYR A 31 6.603 -8.748 2.828 1.00 0.00 O ATOM 0 H TYR A 31 0.622 -8.484 5.205 1.00 0.00 H new ATOM 0 HA TYR A 31 1.838 -6.045 5.991 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.738 -7.192 3.410 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.380 -5.563 3.459 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.839 -6.095 5.304 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.204 -8.113 1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.076 -7.059 4.795 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.395 -9.182 1.441 1.00 0.00 H new ATOM 0 HH TYR A 31 6.534 -9.334 2.046 1.00 0.00 H new ATOM 460 N ALA A 32 -1.364 -5.850 5.261 1.00 0.00 N ATOM 461 CA ALA A 32 -2.563 -5.075 5.557 1.00 0.00 C ATOM 462 C ALA A 32 -2.651 -4.702 7.047 1.00 0.00 C ATOM 463 O ALA A 32 -2.939 -3.557 7.388 1.00 0.00 O ATOM 464 CB ALA A 32 -3.774 -5.910 5.146 1.00 0.00 C ATOM 0 H ALA A 32 -1.558 -6.767 4.860 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.532 -4.138 5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -4.688 -5.354 5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.720 -6.129 4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -3.780 -6.844 5.708 1.00 0.00 H new ATOM 470 N GLN A 33 -2.358 -5.654 7.938 1.00 0.00 N ATOM 471 CA GLN A 33 -2.433 -5.462 9.387 1.00 0.00 C ATOM 472 C GLN A 33 -1.357 -4.510 9.928 1.00 0.00 C ATOM 473 O GLN A 33 -1.640 -3.704 10.808 1.00 0.00 O ATOM 474 CB GLN A 33 -2.361 -6.830 10.076 1.00 0.00 C ATOM 475 CG GLN A 33 -2.971 -6.807 11.488 1.00 0.00 C ATOM 476 CD GLN A 33 -4.047 -7.881 11.640 1.00 0.00 C ATOM 477 OE1 GLN A 33 -3.827 -8.952 12.191 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.243 -7.651 11.135 1.00 0.00 N ATOM 0 H GLN A 33 -2.058 -6.591 7.668 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.385 -4.982 9.611 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.885 -7.568 9.469 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.320 -7.149 10.138 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.187 -6.966 12.229 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.402 -5.825 11.685 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.440 -6.763 10.673 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -5.972 -8.361 11.206 1.00 0.00 H new ATOM 485 N LEU A 34 -0.143 -4.544 9.369 1.00 0.00 N ATOM 486 CA LEU A 34 0.935 -3.591 9.661 1.00 0.00 C ATOM 487 C LEU A 34 0.555 -2.142 9.310 1.00 0.00 C ATOM 488 O LEU A 34 0.959 -1.208 10.004 1.00 0.00 O ATOM 489 CB LEU A 34 2.188 -4.015 8.877 1.00 0.00 C ATOM 490 CG LEU A 34 3.142 -4.938 9.653 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.923 -5.845 8.702 1.00 0.00 C ATOM 492 CD2 LEU A 34 4.150 -4.153 10.501 1.00 0.00 C ATOM 0 H LEU A 34 0.125 -5.251 8.685 1.00 0.00 H new ATOM 0 HA LEU A 34 1.126 -3.610 10.734 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.876 -4.521 7.963 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.733 -3.120 8.576 1.00 0.00 H new ATOM 0 HG LEU A 34 2.512 -5.535 10.313 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.590 -6.487 9.277 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.227 -6.462 8.133 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.510 -5.234 8.016 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.801 -4.849 11.030 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.751 -3.515 9.854 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.615 -3.536 11.224 1.00 0.00 H new ATOM 503 N TYR A 35 -0.241 -1.943 8.255 1.00 0.00 N ATOM 504 CA TYR A 35 -0.823 -0.641 7.942 1.00 0.00 C ATOM 505 C TYR A 35 -2.033 -0.293 8.823 1.00 0.00 C ATOM 506 O TYR A 35 -2.092 0.805 9.371 1.00 0.00 O ATOM 507 CB TYR A 35 -1.200 -0.605 6.469 1.00 0.00 C ATOM 508 CG TYR A 35 -1.860 0.698 6.086 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.078 1.803 5.701 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.262 0.777 6.082 1.00 0.00 C ATOM 511 CE1 TYR A 35 -1.706 2.949 5.194 1.00 0.00 C ATOM 512 CE2 TYR A 35 -3.894 1.961 5.656 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.116 3.031 5.162 1.00 0.00 C ATOM 514 OH TYR A 35 -3.706 4.148 4.660 1.00 0.00 O ATOM 0 H TYR A 35 -0.497 -2.680 7.598 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.070 0.118 8.156 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.306 -0.751 5.862 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.874 -1.432 6.247 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.003 1.768 5.795 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.853 -0.067 6.404 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.110 3.772 4.827 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.969 2.050 5.707 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.680 4.052 4.706 1.00 0.00 H new ATOM 523 N GLU A 36 -2.978 -1.215 9.014 1.00 0.00 N ATOM 524 CA GLU A 36 -4.146 -1.019 9.888 1.00 0.00 C ATOM 525 C GLU A 36 -3.754 -0.766 11.363 1.00 0.00 C ATOM 526 O GLU A 36 -4.526 -0.162 12.109 1.00 0.00 O ATOM 527 CB GLU A 36 -5.088 -2.230 9.780 1.00 0.00 C ATOM 528 CG GLU A 36 -5.780 -2.378 8.412 1.00 0.00 C ATOM 529 CD GLU A 36 -7.109 -1.603 8.350 1.00 0.00 C ATOM 530 OE1 GLU A 36 -8.152 -2.149 8.788 1.00 0.00 O ATOM 531 OE2 GLU A 36 -7.127 -0.448 7.857 1.00 0.00 O ATOM 0 H GLU A 36 -2.958 -2.130 8.564 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.661 -0.122 9.545 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.519 -3.137 9.986 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.852 -2.151 10.553 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.114 -2.018 7.628 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.966 -3.433 8.212 1.00 0.00 H new ATOM 536 N ASP A 37 -2.548 -1.184 11.775 1.00 0.00 N ATOM 537 CA ASP A 37 -1.938 -0.893 13.077 1.00 0.00 C ATOM 538 C ASP A 37 -1.795 0.619 13.340 1.00 0.00 C ATOM 539 O ASP A 37 -2.349 1.119 14.323 1.00 0.00 O ATOM 540 CB ASP A 37 -0.570 -1.593 13.167 1.00 0.00 C ATOM 541 CG ASP A 37 0.080 -1.418 14.546 1.00 0.00 C ATOM 542 OD1 ASP A 37 -0.348 -2.104 15.506 1.00 0.00 O ATOM 543 OD2 ASP A 37 1.028 -0.607 14.672 1.00 0.00 O ATOM 0 H ASP A 37 -1.947 -1.758 11.184 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.602 -1.278 13.850 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.693 -2.656 12.957 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.093 -1.191 12.401 1.00 0.00 H new ATOM 547 N PHE A 38 -1.081 1.346 12.462 1.00 0.00 N ATOM 548 CA PHE A 38 -0.812 2.791 12.601 1.00 0.00 C ATOM 549 C PHE A 38 -0.223 3.484 11.352 1.00 0.00 C ATOM 550 O PHE A 38 0.408 4.536 11.466 1.00 0.00 O ATOM 551 CB PHE A 38 0.032 3.067 13.870 1.00 0.00 C ATOM 552 CG PHE A 38 -0.720 3.927 14.870 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.150 5.221 14.513 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.066 3.404 16.130 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.938 5.976 15.400 1.00 0.00 C ATOM 556 CE2 PHE A 38 -1.850 4.159 17.019 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.291 5.442 16.651 1.00 0.00 C ATOM 0 H PHE A 38 -0.668 0.941 11.622 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.792 3.255 12.711 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.306 2.121 14.337 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.960 3.564 13.588 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.873 5.634 13.554 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.728 2.419 16.415 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.271 6.964 15.120 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.114 3.754 17.985 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.902 6.018 17.330 1.00 0.00 H new ATOM 566 N LEU A 39 -0.444 2.926 10.156 1.00 0.00 N ATOM 567 CA LEU A 39 0.208 3.284 8.892 1.00 0.00 C ATOM 568 C LEU A 39 1.751 3.236 9.024 1.00 0.00 C ATOM 569 O LEU A 39 2.394 4.225 9.377 1.00 0.00 O ATOM 570 CB LEU A 39 -0.333 4.608 8.294 1.00 0.00 C ATOM 571 CG LEU A 39 -1.858 4.866 8.350 1.00 0.00 C ATOM 572 CD1 LEU A 39 -2.299 5.610 9.620 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.272 5.790 7.203 1.00 0.00 C ATOM 0 H LEU A 39 -1.120 2.171 10.038 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.057 2.525 8.156 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.163 5.432 8.806 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.026 4.651 7.249 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.317 3.878 8.306 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.378 5.760 9.598 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.032 5.021 10.498 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.800 6.578 9.667 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.347 5.967 7.248 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.743 6.739 7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.021 5.323 6.251 1.00 0.00 H new ATOM 584 N PHE A 40 2.347 2.058 8.800 1.00 0.00 N ATOM 585 CA PHE A 40 3.796 1.806 8.915 1.00 0.00 C ATOM 586 C PHE A 40 4.625 2.266 7.682 1.00 0.00 C ATOM 587 O PHE A 40 4.389 1.787 6.574 1.00 0.00 O ATOM 588 CB PHE A 40 4.013 0.310 9.233 1.00 0.00 C ATOM 589 CG PHE A 40 3.867 -0.721 8.112 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.821 -0.682 7.150 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.807 -1.757 8.032 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.742 -1.646 6.137 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.739 -2.723 7.003 1.00 0.00 C ATOM 594 CZ PHE A 40 3.704 -2.672 6.067 1.00 0.00 C ATOM 0 H PHE A 40 1.822 1.227 8.526 1.00 0.00 H new ATOM 0 HA PHE A 40 4.175 2.422 9.731 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.016 0.205 9.647 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.312 0.038 10.022 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.078 0.100 7.201 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.595 -1.818 8.768 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.944 -1.603 5.410 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.487 -3.500 6.941 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.641 -3.419 5.290 1.00 0.00 H new ATOM 603 N PRO A 41 5.590 3.203 7.805 1.00 0.00 N ATOM 604 CA PRO A 41 6.381 3.699 6.676 1.00 0.00 C ATOM 605 C PRO A 41 7.676 2.893 6.484 1.00 0.00 C ATOM 606 O PRO A 41 8.758 3.322 6.891 1.00 0.00 O ATOM 607 CB PRO A 41 6.631 5.175 6.987 1.00 0.00 C ATOM 608 CG PRO A 41 6.717 5.216 8.509 1.00 0.00 C ATOM 609 CD PRO A 41 5.815 4.065 8.960 1.00 0.00 C ATOM 0 HA PRO A 41 5.860 3.584 5.726 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.552 5.531 6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.823 5.805 6.615 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.742 5.080 8.855 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.372 6.172 8.903 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.284 3.506 9.770 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.869 4.447 9.343 1.00 0.00 H new ATOM 614 N ILE A 42 7.579 1.706 5.878 1.00 0.00 N ATOM 615 CA ILE A 42 8.759 0.872 5.574 1.00 0.00 C ATOM 616 C ILE A 42 9.401 1.281 4.243 1.00 0.00 C ATOM 617 O ILE A 42 8.797 1.981 3.424 1.00 0.00 O ATOM 618 CB ILE A 42 8.446 -0.646 5.627 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.883 -1.196 4.296 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.576 -0.933 6.853 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.773 -2.241 4.366 1.00 0.00 C ATOM 0 H ILE A 42 6.693 1.294 5.585 1.00 0.00 H new ATOM 0 HA ILE A 42 9.489 1.057 6.362 1.00 0.00 H new ATOM 0 HB ILE A 42 9.377 -1.201 5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.511 -0.351 3.716 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.712 -1.627 3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.351 -1.999 6.898 1.00 0.00 H new ATOM 0 HG22 ILE A 42 8.110 -0.636 7.756 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.646 -0.369 6.780 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.482 -2.530 3.356 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.132 -3.118 4.905 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.912 -1.822 4.886 1.00 0.00 H new ATOM 632 N ASP A 43 10.607 0.777 4.001 1.00 0.00 N ATOM 633 CA ASP A 43 11.265 0.853 2.700 1.00 0.00 C ATOM 634 C ASP A 43 10.986 -0.433 1.905 1.00 0.00 C ATOM 635 O ASP A 43 11.255 -1.533 2.393 1.00 0.00 O ATOM 636 CB ASP A 43 12.769 1.071 2.933 1.00 0.00 C ATOM 637 CG ASP A 43 13.539 1.452 1.662 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.973 1.330 0.542 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.715 1.856 1.775 1.00 0.00 O ATOM 0 H ASP A 43 11.162 0.299 4.711 1.00 0.00 H new ATOM 0 HA ASP A 43 10.879 1.687 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.903 1.856 3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 43 13.199 0.160 3.349 1.00 0.00 H new ATOM 643 N ILE A 44 10.477 -0.322 0.673 1.00 0.00 N ATOM 644 CA ILE A 44 10.356 -1.464 -0.255 1.00 0.00 C ATOM 645 C ILE A 44 11.699 -2.181 -0.446 1.00 0.00 C ATOM 646 O ILE A 44 11.711 -3.400 -0.588 1.00 0.00 O ATOM 647 CB ILE A 44 9.779 -1.007 -1.613 1.00 0.00 C ATOM 648 CG1 ILE A 44 8.366 -0.401 -1.461 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.772 -2.151 -2.649 1.00 0.00 C ATOM 650 CD1 ILE A 44 7.278 -1.371 -0.988 1.00 0.00 C ATOM 0 H ILE A 44 10.136 0.558 0.287 1.00 0.00 H new ATOM 0 HA ILE A 44 9.663 -2.178 0.190 1.00 0.00 H new ATOM 0 HB ILE A 44 10.441 -0.225 -1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.420 0.429 -0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.064 0.016 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.359 -1.787 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.791 -2.501 -2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.161 -2.974 -2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 44 6.327 -0.844 -0.915 1.00 0.00 H new ATOM 0 HD12 ILE A 44 7.185 -2.190 -1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.547 -1.771 -0.010 1.00 0.00 H new ATOM 661 N SER A 45 12.833 -1.472 -0.382 1.00 0.00 N ATOM 662 CA SER A 45 14.161 -2.102 -0.415 1.00 0.00 C ATOM 663 C SER A 45 14.365 -3.090 0.742 1.00 0.00 C ATOM 664 O SER A 45 14.790 -4.222 0.503 1.00 0.00 O ATOM 665 CB SER A 45 15.271 -1.041 -0.427 1.00 0.00 C ATOM 666 OG SER A 45 16.064 -1.184 -1.595 1.00 0.00 O ATOM 0 H SER A 45 12.858 -0.455 -0.307 1.00 0.00 H new ATOM 0 HA SER A 45 14.218 -2.675 -1.340 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.833 -0.043 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.894 -1.144 0.461 1.00 0.00 H new ATOM 0 HG SER A 45 16.769 -0.503 -1.597 1.00 0.00 H new ATOM 893 N GLU A 60 7.116 -6.109 -7.345 1.00 0.00 N ATOM 894 CA GLU A 60 6.608 -4.925 -8.061 1.00 0.00 C ATOM 895 C GLU A 60 5.084 -4.745 -7.900 1.00 0.00 C ATOM 896 O GLU A 60 4.600 -3.619 -7.758 1.00 0.00 O ATOM 897 CB GLU A 60 6.998 -5.013 -9.544 1.00 0.00 C ATOM 898 CG GLU A 60 8.466 -4.634 -9.798 1.00 0.00 C ATOM 899 CD GLU A 60 8.626 -3.134 -10.114 1.00 0.00 C ATOM 900 OE1 GLU A 60 8.288 -2.711 -11.249 1.00 0.00 O ATOM 901 OE2 GLU A 60 9.100 -2.366 -9.241 1.00 0.00 O ATOM 0 HA GLU A 60 7.069 -4.043 -7.616 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.823 -6.028 -9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.352 -4.354 -10.124 1.00 0.00 H new ATOM 0 HG2 GLU A 60 9.063 -4.886 -8.921 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.855 -5.223 -10.628 1.00 0.00 H new ATOM 906 N ALA A 61 4.325 -5.844 -7.851 1.00 0.00 N ATOM 907 CA ALA A 61 2.888 -5.858 -7.592 1.00 0.00 C ATOM 908 C ALA A 61 2.549 -5.540 -6.120 1.00 0.00 C ATOM 909 O ALA A 61 1.726 -4.665 -5.850 1.00 0.00 O ATOM 910 CB ALA A 61 2.354 -7.234 -8.014 1.00 0.00 C ATOM 0 H ALA A 61 4.710 -6.777 -7.996 1.00 0.00 H new ATOM 0 HA ALA A 61 2.406 -5.071 -8.172 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.280 -7.279 -7.833 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.550 -7.391 -9.075 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.852 -8.011 -7.434 1.00 0.00 H new ATOM 916 N LEU A 62 3.222 -6.197 -5.165 1.00 0.00 N ATOM 917 CA LEU A 62 3.111 -5.943 -3.723 1.00 0.00 C ATOM 918 C LEU A 62 3.499 -4.505 -3.381 1.00 0.00 C ATOM 919 O LEU A 62 2.730 -3.795 -2.741 1.00 0.00 O ATOM 920 CB LEU A 62 3.977 -6.980 -2.986 1.00 0.00 C ATOM 921 CG LEU A 62 4.292 -6.687 -1.512 1.00 0.00 C ATOM 922 CD1 LEU A 62 3.032 -6.546 -0.665 1.00 0.00 C ATOM 923 CD2 LEU A 62 5.135 -7.830 -0.950 1.00 0.00 C ATOM 0 H LEU A 62 3.880 -6.945 -5.383 1.00 0.00 H new ATOM 0 HA LEU A 62 2.076 -6.052 -3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.474 -7.946 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.920 -7.080 -3.523 1.00 0.00 H new ATOM 0 HG LEU A 62 4.829 -5.739 -1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.310 -6.339 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.426 -5.726 -1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.459 -7.472 -0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.365 -7.632 0.097 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.580 -8.765 -1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.063 -7.910 -1.516 1.00 0.00 H new ATOM 934 N CYS A 63 4.645 -4.054 -3.885 1.00 0.00 N ATOM 935 CA CYS A 63 5.119 -2.677 -3.853 1.00 0.00 C ATOM 936 C CYS A 63 4.052 -1.697 -4.315 1.00 0.00 C ATOM 937 O CYS A 63 3.992 -0.620 -3.752 1.00 0.00 O ATOM 938 CB CYS A 63 6.403 -2.539 -4.689 1.00 0.00 C ATOM 939 SG CYS A 63 6.961 -0.819 -4.860 1.00 0.00 S ATOM 0 H CYS A 63 5.304 -4.677 -4.353 1.00 0.00 H new ATOM 0 HA CYS A 63 5.348 -2.425 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.195 -3.127 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.231 -2.959 -5.680 1.00 0.00 H new ATOM 0 HG CYS A 63 8.047 -0.784 -5.574 1.00 0.00 H new ATOM 944 N ARG A 64 3.149 -2.029 -5.241 1.00 0.00 N ATOM 945 CA ARG A 64 2.077 -1.094 -5.601 1.00 0.00 C ATOM 946 C ARG A 64 1.193 -0.712 -4.410 1.00 0.00 C ATOM 947 O ARG A 64 0.987 0.474 -4.156 1.00 0.00 O ATOM 948 CB ARG A 64 1.266 -1.663 -6.767 1.00 0.00 C ATOM 949 CG ARG A 64 0.518 -0.531 -7.484 1.00 0.00 C ATOM 950 CD ARG A 64 0.489 -0.757 -8.997 1.00 0.00 C ATOM 951 NE ARG A 64 0.386 0.529 -9.707 1.00 0.00 N ATOM 952 CZ ARG A 64 0.552 0.720 -11.003 1.00 0.00 C ATOM 953 NH1 ARG A 64 0.671 -0.273 -11.839 1.00 0.00 N ATOM 954 NH2 ARG A 64 0.611 1.927 -11.484 1.00 0.00 N ATOM 0 H ARG A 64 3.135 -2.916 -5.745 1.00 0.00 H new ATOM 0 HA ARG A 64 2.540 -0.161 -5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.928 -2.174 -7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.556 -2.405 -6.400 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.502 -0.468 -7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.000 0.422 -7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.392 -1.281 -9.310 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.356 -1.393 -9.260 1.00 0.00 H new ATOM 0 HE ARG A 64 0.165 1.350 -9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.637 -1.234 -11.498 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.798 -0.089 -12.834 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.529 2.729 -10.860 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.739 2.071 -12.486 1.00 0.00 H new ATOM 965 N ARG A 65 0.724 -1.704 -3.645 1.00 0.00 N ATOM 966 CA ARG A 65 -0.109 -1.499 -2.445 1.00 0.00 C ATOM 967 C ARG A 65 0.723 -1.104 -1.242 1.00 0.00 C ATOM 968 O ARG A 65 0.361 -0.172 -0.533 1.00 0.00 O ATOM 969 CB ARG A 65 -0.932 -2.760 -2.136 1.00 0.00 C ATOM 970 CG ARG A 65 -2.283 -2.758 -2.860 1.00 0.00 C ATOM 971 CD ARG A 65 -2.167 -2.557 -4.374 1.00 0.00 C ATOM 972 NE ARG A 65 -3.481 -2.601 -5.035 1.00 0.00 N ATOM 973 CZ ARG A 65 -3.688 -2.632 -6.338 1.00 0.00 C ATOM 974 NH1 ARG A 65 -2.704 -2.667 -7.194 1.00 0.00 N ATOM 975 NH2 ARG A 65 -4.898 -2.635 -6.815 1.00 0.00 N ATOM 0 H ARG A 65 0.913 -2.687 -3.841 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.791 -0.676 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.365 -3.643 -2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.097 -2.830 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -2.792 -3.702 -2.665 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.908 -1.968 -2.444 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -1.690 -1.598 -4.578 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -1.523 -3.329 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 65 -4.304 -2.608 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -1.739 -2.671 -6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -2.899 -2.690 -8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -5.696 -2.613 -6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -5.049 -2.659 -7.824 1.00 0.00 H new ATOM 986 N LEU A 66 1.861 -1.757 -1.037 1.00 0.00 N ATOM 987 CA LEU A 66 2.764 -1.428 0.050 1.00 0.00 C ATOM 988 C LEU A 66 3.325 -0.012 -0.098 1.00 0.00 C ATOM 989 O LEU A 66 3.220 0.731 0.855 1.00 0.00 O ATOM 990 CB LEU A 66 3.840 -2.513 0.199 1.00 0.00 C ATOM 991 CG LEU A 66 4.009 -3.016 1.640 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.759 -3.690 2.190 1.00 0.00 C ATOM 993 CD2 LEU A 66 5.122 -4.053 1.631 1.00 0.00 C ATOM 0 H LEU A 66 2.180 -2.529 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 66 2.207 -1.418 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.586 -3.356 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.793 -2.119 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 66 4.225 -2.154 2.271 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.944 -4.022 3.211 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.931 -2.981 2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.506 -4.549 1.569 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.272 -4.435 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.848 -4.875 0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 66 6.045 -3.593 1.276 1.00 0.00 H new ATOM 1004 N ASN A 67 3.798 0.436 -1.266 1.00 0.00 N ATOM 1005 CA ASN A 67 4.157 1.841 -1.513 1.00 0.00 C ATOM 1006 C ASN A 67 2.987 2.779 -1.218 1.00 0.00 C ATOM 1007 O ASN A 67 3.187 3.755 -0.515 1.00 0.00 O ATOM 1008 CB ASN A 67 4.648 2.064 -2.954 1.00 0.00 C ATOM 1009 CG ASN A 67 4.967 3.520 -3.245 1.00 0.00 C ATOM 1010 OD1 ASN A 67 5.979 4.061 -2.822 1.00 0.00 O ATOM 1011 ND2 ASN A 67 4.107 4.203 -3.970 1.00 0.00 N ATOM 0 H ASN A 67 3.944 -0.169 -2.074 1.00 0.00 H new ATOM 0 HA ASN A 67 4.975 2.074 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.538 1.459 -3.128 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.886 1.717 -3.651 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.284 5.185 -4.180 1.00 0.00 H new ATOM 0 HD22 ASN A 67 3.264 3.750 -4.322 1.00 0.00 H new ATOM 1017 N THR A 68 1.773 2.490 -1.691 1.00 0.00 N ATOM 1018 CA THR A 68 0.566 3.272 -1.358 1.00 0.00 C ATOM 1019 C THR A 68 0.362 3.405 0.162 1.00 0.00 C ATOM 1020 O THR A 68 0.126 4.504 0.670 1.00 0.00 O ATOM 1021 CB THR A 68 -0.641 2.631 -2.068 1.00 0.00 C ATOM 1022 OG1 THR A 68 -0.688 3.098 -3.398 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.009 2.888 -1.454 1.00 0.00 C ATOM 0 H THR A 68 1.592 1.706 -2.318 1.00 0.00 H new ATOM 0 HA THR A 68 0.683 4.295 -1.716 1.00 0.00 H new ATOM 0 HB THR A 68 -0.467 1.559 -1.976 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.188 2.486 -3.978 1.00 0.00 H new ATOM 0 HG21 THR A 68 -2.774 2.384 -2.045 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.028 2.505 -0.434 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.207 3.960 -1.443 1.00 0.00 H new ATOM 1031 N LEU A 69 0.518 2.306 0.903 1.00 0.00 N ATOM 1032 CA LEU A 69 0.412 2.241 2.364 1.00 0.00 C ATOM 1033 C LEU A 69 1.570 2.973 3.064 1.00 0.00 C ATOM 1034 O LEU A 69 1.330 3.855 3.881 1.00 0.00 O ATOM 1035 CB LEU A 69 0.313 0.748 2.752 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.118 0.164 2.728 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -2.072 0.686 1.655 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -1.050 -1.363 2.706 1.00 0.00 C ATOM 0 H LEU A 69 0.730 1.400 0.486 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.481 2.764 2.705 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.938 0.169 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.726 0.619 3.753 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.572 0.531 3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.038 0.191 1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -2.201 1.762 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.659 0.478 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.060 -1.772 2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.511 -1.690 1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.530 -1.717 3.596 1.00 0.00 H new ATOM 1049 N ASN A 70 2.815 2.680 2.687 1.00 0.00 N ATOM 1050 CA ASN A 70 4.060 3.302 3.151 1.00 0.00 C ATOM 1051 C ASN A 70 4.123 4.813 2.840 1.00 0.00 C ATOM 1052 O ASN A 70 4.729 5.582 3.588 1.00 0.00 O ATOM 1053 CB ASN A 70 5.275 2.603 2.498 1.00 0.00 C ATOM 1054 CG ASN A 70 5.371 1.099 2.705 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.861 0.527 3.654 1.00 0.00 O ATOM 1056 ND2 ASN A 70 6.033 0.400 1.807 1.00 0.00 N ATOM 0 H ASN A 70 2.995 1.949 1.999 1.00 0.00 H new ATOM 0 HA ASN A 70 4.086 3.184 4.234 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.250 2.801 1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.184 3.062 2.886 1.00 0.00 H new ATOM 0 HD21 ASN A 70 6.116 -0.612 1.908 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.463 0.870 1.010 1.00 0.00 H new ATOM 1062 N LYS A 71 3.490 5.248 1.742 1.00 0.00 N ATOM 1063 CA LYS A 71 3.352 6.648 1.318 1.00 0.00 C ATOM 1064 C LYS A 71 2.380 7.387 2.226 1.00 0.00 C ATOM 1065 O LYS A 71 2.761 8.397 2.809 1.00 0.00 O ATOM 1066 CB LYS A 71 2.909 6.711 -0.161 1.00 0.00 C ATOM 1067 CG LYS A 71 2.637 8.128 -0.696 1.00 0.00 C ATOM 1068 CD LYS A 71 3.906 8.985 -0.844 1.00 0.00 C ATOM 1069 CE LYS A 71 4.653 8.715 -2.160 1.00 0.00 C ATOM 1070 NZ LYS A 71 4.005 9.397 -3.313 1.00 0.00 N ATOM 0 H LYS A 71 3.039 4.602 1.094 1.00 0.00 H new ATOM 0 HA LYS A 71 4.319 7.144 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.680 6.248 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.005 6.114 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.144 8.053 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 71 1.943 8.634 -0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.635 10.040 -0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.573 8.787 -0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 71 5.684 9.056 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.687 7.641 -2.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.538 9.191 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.029 9.054 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.995 10.424 -3.148 1.00 0.00 H new ATOM 1080 N CYS A 72 1.162 6.871 2.419 1.00 0.00 N ATOM 1081 CA CYS A 72 0.237 7.433 3.408 1.00 0.00 C ATOM 1082 C CYS A 72 0.793 7.347 4.842 1.00 0.00 C ATOM 1083 O CYS A 72 0.571 8.238 5.654 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.142 6.767 3.275 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.324 8.007 2.681 1.00 0.00 S ATOM 0 H CYS A 72 0.795 6.069 1.906 1.00 0.00 H new ATOM 0 HA CYS A 72 0.121 8.497 3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.092 5.928 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -1.464 6.367 4.236 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.499 7.463 2.559 1.00 0.00 H new ATOM 1090 N ALA A 73 1.608 6.336 5.142 1.00 0.00 N ATOM 1091 CA ALA A 73 2.315 6.188 6.405 1.00 0.00 C ATOM 1092 C ALA A 73 3.326 7.305 6.728 1.00 0.00 C ATOM 1093 O ALA A 73 3.465 7.668 7.900 1.00 0.00 O ATOM 1094 CB ALA A 73 2.987 4.824 6.410 1.00 0.00 C ATOM 0 H ALA A 73 1.797 5.576 4.489 1.00 0.00 H new ATOM 0 HA ALA A 73 1.573 6.273 7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.525 4.687 7.348 1.00 0.00 H new ATOM 0 HB2 ALA A 73 2.231 4.045 6.309 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.687 4.760 5.577 1.00 0.00 H new ATOM 1100 N VAL A 74 4.004 7.883 5.723 1.00 0.00 N ATOM 1101 CA VAL A 74 4.787 9.125 5.906 1.00 0.00 C ATOM 1102 C VAL A 74 3.922 10.386 5.746 1.00 0.00 C ATOM 1103 O VAL A 74 4.114 11.355 6.482 1.00 0.00 O ATOM 1104 CB VAL A 74 6.037 9.208 4.999 1.00 0.00 C ATOM 1105 CG1 VAL A 74 7.080 8.157 5.387 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.779 9.026 3.499 1.00 0.00 C ATOM 0 H VAL A 74 4.028 7.513 4.773 1.00 0.00 H new ATOM 0 HA VAL A 74 5.145 9.082 6.935 1.00 0.00 H new ATOM 0 HB VAL A 74 6.387 10.227 5.163 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.945 8.243 4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.391 8.317 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.647 7.161 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.721 9.102 2.956 1.00 0.00 H new ATOM 0 HG22 VAL A 74 5.337 8.046 3.322 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.096 9.801 3.151 1.00 0.00 H new