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 -169:sc= -0.0516 USER MOD Single : A 26 THR OG1 : rot 156:sc= 0.694 USER MOD Single : A 30 GLN : amide:sc= 0.323 X(o=0.32,f=-0.0023) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.038 X(o=-0.038,f=-0.038) 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= -0.454 USER MOD Single : A 67 ASN : amide:sc= -0.192 K(o=-0.19,f=-2.1!) USER MOD Single : A 68 THR OG1 : rot 91:sc= 0.0112 USER MOD Single : A 70 ASN : amide:sc= -1.24 K(o=-1.2,f=-1.9) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 CYS SG : rot 89:sc= 0.00286 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -9.131 -0.980 -0.265 1.00 0.00 N ATOM 259 CA GLU A 18 -8.622 -1.589 -1.492 1.00 0.00 C ATOM 260 C GLU A 18 -7.290 -2.248 -1.235 1.00 0.00 C ATOM 261 O GLU A 18 -7.100 -3.360 -1.701 1.00 0.00 O ATOM 262 CB GLU A 18 -8.415 -0.583 -2.640 1.00 0.00 C ATOM 263 CG GLU A 18 -9.607 -0.497 -3.603 1.00 0.00 C ATOM 264 CD GLU A 18 -9.187 -0.662 -5.081 1.00 0.00 C ATOM 265 OE1 GLU A 18 -8.466 -1.638 -5.417 1.00 0.00 O ATOM 266 OE2 GLU A 18 -9.586 0.180 -5.922 1.00 0.00 O ATOM 0 HA GLU A 18 -9.383 -2.309 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.228 0.404 -2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.524 -0.864 -3.202 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.333 -1.268 -3.347 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.105 0.464 -3.475 1.00 0.00 H new ATOM 271 N ALA A 19 -6.382 -1.626 -0.484 1.00 0.00 N ATOM 272 CA ALA A 19 -5.187 -2.332 -0.070 1.00 0.00 C ATOM 273 C ALA A 19 -5.532 -3.498 0.864 1.00 0.00 C ATOM 274 O ALA A 19 -4.973 -4.567 0.683 1.00 0.00 O ATOM 275 CB ALA A 19 -4.216 -1.365 0.572 1.00 0.00 C ATOM 0 H ALA A 19 -6.453 -0.661 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.707 -2.762 -0.949 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.319 -1.902 0.881 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.946 -0.590 -0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.683 -0.906 1.443 1.00 0.00 H new ATOM 281 N CYS A 20 -6.477 -3.369 1.799 1.00 0.00 N ATOM 282 CA CYS A 20 -6.900 -4.507 2.619 1.00 0.00 C ATOM 283 C CYS A 20 -7.431 -5.675 1.774 1.00 0.00 C ATOM 284 O CYS A 20 -6.948 -6.795 1.920 1.00 0.00 O ATOM 285 CB CYS A 20 -7.907 -4.068 3.691 1.00 0.00 C ATOM 286 SG CYS A 20 -7.104 -2.917 4.840 1.00 0.00 S ATOM 0 H CYS A 20 -6.960 -2.495 2.006 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.014 -4.883 3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.768 -3.590 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.280 -4.937 4.232 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.873 -2.725 5.870 1.00 0.00 H new ATOM 291 N ASP A 21 -8.366 -5.422 0.857 1.00 0.00 N ATOM 292 CA ASP A 21 -8.953 -6.426 -0.034 1.00 0.00 C ATOM 293 C ASP A 21 -7.932 -6.972 -1.049 1.00 0.00 C ATOM 294 O ASP A 21 -7.866 -8.180 -1.255 1.00 0.00 O ATOM 295 CB ASP A 21 -10.175 -5.828 -0.752 1.00 0.00 C ATOM 296 CG ASP A 21 -11.272 -6.881 -0.974 1.00 0.00 C ATOM 297 OD1 ASP A 21 -11.200 -7.642 -1.967 1.00 0.00 O ATOM 298 OD2 ASP A 21 -12.220 -6.943 -0.153 1.00 0.00 O ATOM 0 H ASP A 21 -8.747 -4.487 0.709 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.270 -7.272 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.576 -5.003 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.867 -5.414 -1.712 1.00 0.00 H new ATOM 302 N TRP A 22 -7.091 -6.110 -1.634 1.00 0.00 N ATOM 303 CA TRP A 22 -6.025 -6.475 -2.570 1.00 0.00 C ATOM 304 C TRP A 22 -4.944 -7.298 -1.877 1.00 0.00 C ATOM 305 O TRP A 22 -4.697 -8.417 -2.294 1.00 0.00 O ATOM 306 CB TRP A 22 -5.419 -5.227 -3.229 1.00 0.00 C ATOM 307 CG TRP A 22 -4.445 -5.473 -4.342 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.754 -5.410 -5.656 1.00 0.00 C ATOM 309 CD2 TRP A 22 -3.027 -5.838 -4.286 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.641 -5.709 -6.415 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.563 -6.027 -5.621 1.00 0.00 C ATOM 312 CE3 TRP A 22 -2.085 -6.048 -3.256 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.268 -6.470 -5.913 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.778 -6.490 -3.538 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.377 -6.725 -4.862 1.00 0.00 C ATOM 0 H TRP A 22 -7.137 -5.106 -1.462 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.468 -7.090 -3.353 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.233 -4.614 -3.616 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.918 -4.642 -2.458 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.727 -5.162 -6.053 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.620 -5.696 -7.435 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.372 -5.866 -2.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.959 -6.614 -6.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.080 -6.649 -2.730 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.614 -7.101 -5.070 1.00 0.00 H new ATOM 325 N LEU A 23 -4.335 -6.806 -0.791 1.00 0.00 N ATOM 326 CA LEU A 23 -3.283 -7.515 -0.053 1.00 0.00 C ATOM 327 C LEU A 23 -3.799 -8.875 0.438 1.00 0.00 C ATOM 328 O LEU A 23 -3.130 -9.885 0.220 1.00 0.00 O ATOM 329 CB LEU A 23 -2.738 -6.631 1.093 1.00 0.00 C ATOM 330 CG LEU A 23 -2.032 -5.335 0.636 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.898 -4.319 1.767 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.618 -5.609 0.139 1.00 0.00 C ATOM 0 H LEU A 23 -4.562 -5.894 -0.396 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.445 -7.717 -0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.565 -6.364 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.037 -7.220 1.685 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.660 -4.939 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.396 -3.426 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.888 -4.052 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.314 -4.753 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.154 -4.673 -0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.030 -6.055 0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.656 -6.295 -0.707 1.00 0.00 H new ATOM 343 N ARG A 24 -5.025 -8.939 0.977 1.00 0.00 N ATOM 344 CA ARG A 24 -5.723 -10.192 1.320 1.00 0.00 C ATOM 345 C ARG A 24 -5.885 -11.132 0.111 1.00 0.00 C ATOM 346 O ARG A 24 -5.446 -12.280 0.179 1.00 0.00 O ATOM 347 CB ARG A 24 -7.082 -9.829 1.948 1.00 0.00 C ATOM 348 CG ARG A 24 -7.922 -11.040 2.387 1.00 0.00 C ATOM 349 CD ARG A 24 -9.416 -10.899 2.035 1.00 0.00 C ATOM 350 NE ARG A 24 -9.973 -12.159 1.501 1.00 0.00 N ATOM 351 CZ ARG A 24 -10.090 -13.318 2.125 1.00 0.00 C ATOM 352 NH1 ARG A 24 -9.811 -13.460 3.390 1.00 0.00 N ATOM 353 NH2 ARG A 24 -10.482 -14.374 1.473 1.00 0.00 N ATOM 0 H ARG A 24 -5.572 -8.106 1.192 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.119 -10.750 2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.909 -9.189 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.657 -9.245 1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.527 -11.939 1.914 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.820 -11.174 3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.973 -10.603 2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.543 -10.104 1.300 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.306 -12.131 0.537 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.490 -12.660 3.934 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.914 -14.372 3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.699 -14.308 0.479 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.572 -15.268 1.956 1.00 0.00 H new ATOM 364 N ALA A 25 -6.498 -10.670 -0.983 1.00 0.00 N ATOM 365 CA ALA A 25 -6.766 -11.476 -2.183 1.00 0.00 C ATOM 366 C ALA A 25 -5.487 -11.903 -2.938 1.00 0.00 C ATOM 367 O ALA A 25 -5.451 -12.975 -3.548 1.00 0.00 O ATOM 368 CB ALA A 25 -7.712 -10.688 -3.101 1.00 0.00 C ATOM 0 H ALA A 25 -6.829 -9.708 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.233 -12.407 -1.863 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.921 -11.273 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.645 -10.485 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.243 -9.746 -3.384 1.00 0.00 H new ATOM 374 N THR A 26 -4.433 -11.085 -2.878 1.00 0.00 N ATOM 375 CA THR A 26 -3.101 -11.327 -3.450 1.00 0.00 C ATOM 376 C THR A 26 -2.353 -12.414 -2.673 1.00 0.00 C ATOM 377 O THR A 26 -1.926 -13.401 -3.276 1.00 0.00 O ATOM 378 CB THR A 26 -2.291 -10.015 -3.469 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.832 -9.159 -4.450 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.815 -10.172 -3.828 1.00 0.00 C ATOM 0 H THR A 26 -4.487 -10.184 -2.402 1.00 0.00 H new ATOM 0 HA THR A 26 -3.225 -11.681 -4.473 1.00 0.00 H new ATOM 0 HB THR A 26 -2.355 -9.631 -2.451 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.614 -8.229 -4.229 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.331 -9.195 -3.815 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.332 -10.826 -3.102 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.727 -10.607 -4.824 1.00 0.00 H new ATOM 388 N GLY A 27 -2.189 -12.263 -1.350 1.00 0.00 N ATOM 389 CA GLY A 27 -1.473 -13.247 -0.518 1.00 0.00 C ATOM 390 C GLY A 27 -0.807 -12.733 0.770 1.00 0.00 C ATOM 391 O GLY A 27 0.083 -13.404 1.293 1.00 0.00 O ATOM 0 H GLY A 27 -2.545 -11.462 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.178 -14.032 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.703 -13.712 -1.133 1.00 0.00 H new ATOM 395 N PHE A 28 -1.197 -11.559 1.274 1.00 0.00 N ATOM 396 CA PHE A 28 -0.516 -10.821 2.347 1.00 0.00 C ATOM 397 C PHE A 28 -1.491 -10.130 3.325 1.00 0.00 C ATOM 398 O PHE A 28 -1.490 -8.901 3.444 1.00 0.00 O ATOM 399 CB PHE A 28 0.446 -9.794 1.736 1.00 0.00 C ATOM 400 CG PHE A 28 1.410 -10.317 0.696 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.558 -11.025 1.092 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.154 -10.095 -0.669 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.427 -11.548 0.121 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.030 -10.610 -1.639 1.00 0.00 C ATOM 405 CZ PHE A 28 3.150 -11.355 -1.243 1.00 0.00 C ATOM 0 H PHE A 28 -2.028 -11.076 0.934 1.00 0.00 H new ATOM 0 HA PHE A 28 0.040 -11.551 2.935 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.145 -8.997 1.285 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.024 -9.344 2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.771 -11.166 2.141 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.285 -9.529 -0.971 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.307 -12.098 0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.841 -10.433 -2.687 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.803 -11.782 -1.990 1.00 0.00 H new ATOM 414 N PRO A 29 -2.328 -10.876 4.069 1.00 0.00 N ATOM 415 CA PRO A 29 -3.273 -10.280 5.017 1.00 0.00 C ATOM 416 C PRO A 29 -2.588 -9.515 6.176 1.00 0.00 C ATOM 417 O PRO A 29 -3.227 -8.699 6.840 1.00 0.00 O ATOM 418 CB PRO A 29 -4.160 -11.440 5.481 1.00 0.00 C ATOM 419 CG PRO A 29 -3.313 -12.696 5.271 1.00 0.00 C ATOM 420 CD PRO A 29 -2.345 -12.330 4.150 1.00 0.00 C ATOM 0 HA PRO A 29 -3.867 -9.498 4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.443 -11.326 6.527 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.083 -11.486 4.904 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.779 -12.970 6.181 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.933 -13.550 4.996 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.348 -12.718 4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.666 -12.766 3.204 1.00 0.00 H new ATOM 425 N GLN A 30 -1.282 -9.715 6.392 1.00 0.00 N ATOM 426 CA GLN A 30 -0.451 -8.971 7.347 1.00 0.00 C ATOM 427 C GLN A 30 -0.176 -7.514 6.935 1.00 0.00 C ATOM 428 O GLN A 30 -0.249 -6.626 7.781 1.00 0.00 O ATOM 429 CB GLN A 30 0.869 -9.740 7.535 1.00 0.00 C ATOM 430 CG GLN A 30 1.906 -9.057 8.443 1.00 0.00 C ATOM 431 CD GLN A 30 1.407 -8.758 9.857 1.00 0.00 C ATOM 432 OE1 GLN A 30 1.432 -9.597 10.745 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.934 -7.561 10.129 1.00 0.00 N ATOM 0 H GLN A 30 -0.755 -10.427 5.887 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.004 -8.901 8.283 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.642 -10.723 7.947 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.319 -9.901 6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.788 -9.693 8.509 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.221 -8.123 7.977 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.905 -6.847 9.401 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.597 -7.347 11.068 1.00 0.00 H new ATOM 440 N TYR A 31 0.151 -7.220 5.675 1.00 0.00 N ATOM 441 CA TYR A 31 0.482 -5.847 5.255 1.00 0.00 C ATOM 442 C TYR A 31 -0.694 -4.877 5.416 1.00 0.00 C ATOM 443 O TYR A 31 -0.520 -3.742 5.860 1.00 0.00 O ATOM 444 CB TYR A 31 0.913 -5.852 3.794 1.00 0.00 C ATOM 445 CG TYR A 31 2.287 -6.413 3.491 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.417 -6.086 4.271 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.441 -7.209 2.345 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.689 -6.553 3.891 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.696 -7.724 1.995 1.00 0.00 C ATOM 450 CZ TYR A 31 4.831 -7.364 2.747 1.00 0.00 C ATOM 451 OH TYR A 31 6.064 -7.758 2.349 1.00 0.00 O ATOM 0 H TYR A 31 0.195 -7.910 4.925 1.00 0.00 H new ATOM 0 HA TYR A 31 1.289 -5.503 5.902 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.179 -6.423 3.225 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.875 -4.827 3.425 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.306 -5.479 5.157 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.583 -7.427 1.727 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.557 -6.290 4.477 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.793 -8.393 1.153 1.00 0.00 H new ATOM 0 HH TYR A 31 5.986 -8.313 1.545 1.00 0.00 H new ATOM 460 N ALA A 32 -1.899 -5.364 5.116 1.00 0.00 N ATOM 461 CA ALA A 32 -3.147 -4.669 5.395 1.00 0.00 C ATOM 462 C ALA A 32 -3.258 -4.319 6.887 1.00 0.00 C ATOM 463 O ALA A 32 -3.540 -3.178 7.244 1.00 0.00 O ATOM 464 CB ALA A 32 -4.280 -5.594 4.952 1.00 0.00 C ATOM 0 H ALA A 32 -2.032 -6.269 4.664 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.195 -3.724 4.854 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.239 -5.112 5.143 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.184 -5.802 3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.226 -6.529 5.510 1.00 0.00 H new ATOM 470 N GLN A 33 -2.958 -5.286 7.760 1.00 0.00 N ATOM 471 CA GLN A 33 -2.965 -5.112 9.210 1.00 0.00 C ATOM 472 C GLN A 33 -1.882 -4.145 9.714 1.00 0.00 C ATOM 473 O GLN A 33 -2.149 -3.360 10.616 1.00 0.00 O ATOM 474 CB GLN A 33 -2.830 -6.482 9.901 1.00 0.00 C ATOM 475 CG GLN A 33 -4.000 -6.770 10.853 1.00 0.00 C ATOM 476 CD GLN A 33 -4.149 -5.726 11.959 1.00 0.00 C ATOM 477 OE1 GLN A 33 -5.063 -4.912 11.966 1.00 0.00 O ATOM 478 NE2 GLN A 33 -3.258 -5.700 12.930 1.00 0.00 N ATOM 0 H GLN A 33 -2.699 -6.229 7.469 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.921 -4.657 9.469 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.778 -7.265 9.144 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.894 -6.515 10.458 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.925 -6.815 10.278 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.858 -7.751 11.306 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -2.491 -6.373 12.937 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.335 -5.007 13.675 1.00 0.00 H new ATOM 485 N LEU A 34 -0.678 -4.154 9.135 1.00 0.00 N ATOM 486 CA LEU A 34 0.403 -3.220 9.486 1.00 0.00 C ATOM 487 C LEU A 34 0.023 -1.751 9.213 1.00 0.00 C ATOM 488 O LEU A 34 0.412 -0.861 9.971 1.00 0.00 O ATOM 489 CB LEU A 34 1.671 -3.607 8.712 1.00 0.00 C ATOM 490 CG LEU A 34 2.625 -4.549 9.466 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.410 -5.429 8.491 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.629 -3.789 10.333 1.00 0.00 C ATOM 0 H LEU A 34 -0.421 -4.815 8.402 1.00 0.00 H new ATOM 0 HA LEU A 34 0.584 -3.297 10.558 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.377 -4.083 7.776 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.212 -2.698 8.451 1.00 0.00 H new ATOM 0 HG LEU A 34 1.994 -5.162 10.109 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.077 -6.086 9.050 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.716 -6.031 7.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.997 -4.798 7.823 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.279 -4.499 10.844 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.231 -3.134 9.703 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.094 -3.191 11.071 1.00 0.00 H new ATOM 503 N TYR A 35 -0.770 -1.490 8.171 1.00 0.00 N ATOM 504 CA TYR A 35 -1.370 -0.174 7.949 1.00 0.00 C ATOM 505 C TYR A 35 -2.586 0.071 8.846 1.00 0.00 C ATOM 506 O TYR A 35 -2.634 1.087 9.526 1.00 0.00 O ATOM 507 CB TYR A 35 -1.743 -0.051 6.483 1.00 0.00 C ATOM 508 CG TYR A 35 -2.344 1.276 6.064 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.508 2.372 5.766 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.735 1.385 5.872 1.00 0.00 C ATOM 511 CE1 TYR A 35 -2.053 3.546 5.209 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.278 2.561 5.319 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.436 3.632 4.948 1.00 0.00 C ATOM 514 OH TYR A 35 -3.949 4.750 4.366 1.00 0.00 O ATOM 0 H TYR A 35 -1.013 -2.181 7.461 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.639 0.590 8.214 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.850 -0.229 5.884 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.452 -0.842 6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.448 2.311 5.965 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.385 0.568 6.149 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.409 4.383 4.981 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.345 2.644 5.178 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.917 4.646 4.255 1.00 0.00 H new ATOM 523 N GLU A 36 -3.540 -0.856 8.932 1.00 0.00 N ATOM 524 CA GLU A 36 -4.717 -0.707 9.804 1.00 0.00 C ATOM 525 C GLU A 36 -4.362 -0.574 11.306 1.00 0.00 C ATOM 526 O GLU A 36 -5.168 -0.065 12.088 1.00 0.00 O ATOM 527 CB GLU A 36 -5.698 -1.866 9.558 1.00 0.00 C ATOM 528 CG GLU A 36 -6.357 -1.841 8.167 1.00 0.00 C ATOM 529 CD GLU A 36 -7.611 -0.942 8.104 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.536 0.254 8.474 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.686 -1.427 7.675 1.00 0.00 O ATOM 0 H GLU A 36 -3.524 -1.729 8.404 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.196 0.235 9.538 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.168 -2.810 9.681 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.478 -1.837 10.319 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.630 -1.491 7.434 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.632 -2.857 7.884 1.00 0.00 H new ATOM 536 N ASP A 37 -3.149 -0.969 11.712 1.00 0.00 N ATOM 537 CA ASP A 37 -2.559 -0.719 13.030 1.00 0.00 C ATOM 538 C ASP A 37 -2.398 0.786 13.339 1.00 0.00 C ATOM 539 O ASP A 37 -2.927 1.254 14.349 1.00 0.00 O ATOM 540 CB ASP A 37 -1.201 -1.440 13.118 1.00 0.00 C ATOM 541 CG ASP A 37 -0.527 -1.320 14.494 1.00 0.00 C ATOM 542 OD1 ASP A 37 -1.216 -1.492 15.527 1.00 0.00 O ATOM 543 OD2 ASP A 37 0.705 -1.089 14.546 1.00 0.00 O ATOM 0 H ASP A 37 -2.525 -1.496 11.101 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.243 -1.112 13.782 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.344 -2.495 12.884 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.533 -1.032 12.359 1.00 0.00 H new ATOM 547 N PHE A 38 -1.693 1.546 12.484 1.00 0.00 N ATOM 548 CA PHE A 38 -1.442 2.992 12.685 1.00 0.00 C ATOM 549 C PHE A 38 -0.923 3.775 11.459 1.00 0.00 C ATOM 550 O PHE A 38 -0.433 4.898 11.593 1.00 0.00 O ATOM 551 CB PHE A 38 -0.509 3.205 13.900 1.00 0.00 C ATOM 552 CG PHE A 38 -1.165 4.064 14.965 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.611 5.365 14.659 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.407 3.535 16.244 1.00 0.00 C ATOM 555 CE1 PHE A 38 -2.318 6.118 15.610 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.105 4.288 17.202 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.568 5.576 16.880 1.00 0.00 C ATOM 0 H PHE A 38 -1.277 1.177 11.629 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.429 3.417 12.869 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.240 2.239 14.326 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.417 3.677 13.570 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.407 5.786 13.686 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.055 2.545 16.491 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.668 7.110 15.365 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.286 3.878 18.185 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.117 6.150 17.612 1.00 0.00 H new ATOM 566 N LEU A 39 -1.034 3.201 10.261 1.00 0.00 N ATOM 567 CA LEU A 39 -0.387 3.633 9.022 1.00 0.00 C ATOM 568 C LEU A 39 1.155 3.608 9.184 1.00 0.00 C ATOM 569 O LEU A 39 1.764 4.555 9.682 1.00 0.00 O ATOM 570 CB LEU A 39 -0.966 4.972 8.486 1.00 0.00 C ATOM 571 CG LEU A 39 -2.433 5.353 8.802 1.00 0.00 C ATOM 572 CD1 LEU A 39 -2.791 6.643 8.059 1.00 0.00 C ATOM 573 CD2 LEU A 39 -3.501 4.328 8.425 1.00 0.00 C ATOM 0 H LEU A 39 -1.612 2.373 10.121 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.621 2.918 8.233 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.332 5.775 8.863 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.858 4.963 7.401 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.450 5.440 9.888 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.823 6.915 8.279 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.128 7.445 8.382 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.677 6.488 6.986 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.485 4.711 8.696 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.466 4.145 7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.315 3.396 8.958 1.00 0.00 H new ATOM 584 N PHE A 40 1.788 2.491 8.805 1.00 0.00 N ATOM 585 CA PHE A 40 3.237 2.243 8.917 1.00 0.00 C ATOM 586 C PHE A 40 4.052 2.712 7.677 1.00 0.00 C ATOM 587 O PHE A 40 3.837 2.200 6.577 1.00 0.00 O ATOM 588 CB PHE A 40 3.460 0.747 9.222 1.00 0.00 C ATOM 589 CG PHE A 40 3.321 -0.275 8.090 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.282 -0.232 7.132 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.277 -1.300 7.992 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.221 -1.174 6.090 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.225 -2.239 6.945 1.00 0.00 C ATOM 594 CZ PHE A 40 3.196 -2.177 5.995 1.00 0.00 C ATOM 0 H PHE A 40 1.288 1.702 8.395 1.00 0.00 H new ATOM 0 HA PHE A 40 3.619 2.851 9.737 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.463 0.643 9.637 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.759 0.464 10.007 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.525 0.535 7.202 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.062 -1.368 8.730 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.424 -1.125 5.363 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.979 -3.009 6.873 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.154 -2.899 5.193 1.00 0.00 H new ATOM 603 N PRO A 41 4.974 3.691 7.779 1.00 0.00 N ATOM 604 CA PRO A 41 5.744 4.177 6.633 1.00 0.00 C ATOM 605 C PRO A 41 7.047 3.389 6.450 1.00 0.00 C ATOM 606 O PRO A 41 8.119 3.820 6.885 1.00 0.00 O ATOM 607 CB PRO A 41 5.963 5.662 6.897 1.00 0.00 C ATOM 608 CG PRO A 41 6.028 5.757 8.420 1.00 0.00 C ATOM 609 CD PRO A 41 5.201 4.569 8.921 1.00 0.00 C ATOM 0 HA PRO A 41 5.217 4.032 5.690 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.883 6.019 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.149 6.264 6.493 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.057 5.701 8.776 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.618 6.702 8.775 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.729 4.040 9.714 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.254 4.909 9.340 1.00 0.00 H new ATOM 614 N ILE A 42 6.964 2.217 5.815 1.00 0.00 N ATOM 615 CA ILE A 42 8.151 1.400 5.498 1.00 0.00 C ATOM 616 C ILE A 42 8.770 1.835 4.166 1.00 0.00 C ATOM 617 O ILE A 42 8.159 2.561 3.378 1.00 0.00 O ATOM 618 CB ILE A 42 7.870 -0.124 5.555 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.378 -0.734 4.219 1.00 0.00 C ATOM 620 CG2 ILE A 42 6.977 -0.420 6.761 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.283 -1.798 4.280 1.00 0.00 C ATOM 0 H ILE A 42 6.083 1.806 5.506 1.00 0.00 H new ATOM 0 HA ILE A 42 8.887 1.584 6.280 1.00 0.00 H new ATOM 0 HB ILE A 42 8.817 -0.644 5.701 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.018 0.081 3.592 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.240 -1.169 3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.774 -1.490 6.809 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.482 -0.105 7.674 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.038 0.124 6.660 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.042 -2.131 3.270 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.633 -2.647 4.868 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.392 -1.377 4.745 1.00 0.00 H new ATOM 632 N ASP A 43 9.968 1.338 3.886 1.00 0.00 N ATOM 633 CA ASP A 43 10.608 1.486 2.585 1.00 0.00 C ATOM 634 C ASP A 43 10.416 0.191 1.779 1.00 0.00 C ATOM 635 O ASP A 43 10.731 -0.896 2.267 1.00 0.00 O ATOM 636 CB ASP A 43 12.086 1.840 2.811 1.00 0.00 C ATOM 637 CG ASP A 43 12.787 2.364 1.550 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.286 2.118 0.428 1.00 0.00 O ATOM 639 OD2 ASP A 43 13.856 3.005 1.686 1.00 0.00 O ATOM 0 H ASP A 43 10.527 0.817 4.561 1.00 0.00 H new ATOM 0 HA ASP A 43 10.159 2.291 2.003 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.156 2.593 3.596 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.613 0.956 3.170 1.00 0.00 H new ATOM 643 N ILE A 44 9.919 0.295 0.541 1.00 0.00 N ATOM 644 CA ILE A 44 9.857 -0.830 -0.409 1.00 0.00 C ATOM 645 C ILE A 44 11.231 -1.477 -0.590 1.00 0.00 C ATOM 646 O ILE A 44 11.300 -2.691 -0.751 1.00 0.00 O ATOM 647 CB ILE A 44 9.301 -0.371 -1.774 1.00 0.00 C ATOM 648 CG1 ILE A 44 7.889 0.231 -1.646 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.309 -1.510 -2.818 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.798 -0.751 -1.216 1.00 0.00 C ATOM 0 H ILE A 44 9.545 1.166 0.164 1.00 0.00 H new ATOM 0 HA ILE A 44 9.179 -1.575 0.009 1.00 0.00 H new ATOM 0 HB ILE A 44 9.972 0.412 -2.129 1.00 0.00 H new ATOM 0 HG12 ILE A 44 7.924 1.048 -0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.608 0.664 -2.606 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.909 -1.141 -3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.331 -1.859 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.693 -2.335 -2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.843 -0.230 -1.155 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.726 -1.557 -1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.047 -1.167 -0.240 1.00 0.00 H new ATOM 661 N SER A 45 12.319 -0.701 -0.500 1.00 0.00 N ATOM 662 CA SER A 45 13.682 -1.237 -0.493 1.00 0.00 C ATOM 663 C SER A 45 13.862 -2.262 0.633 1.00 0.00 C ATOM 664 O SER A 45 14.162 -3.420 0.353 1.00 0.00 O ATOM 665 CB SER A 45 14.703 -0.095 -0.389 1.00 0.00 C ATOM 666 OG SER A 45 15.663 -0.210 -1.423 1.00 0.00 O ATOM 0 H SER A 45 12.277 0.316 -0.430 1.00 0.00 H new ATOM 0 HA SER A 45 13.857 -1.758 -1.434 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.194 0.866 -0.459 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.197 -0.125 0.582 1.00 0.00 H new ATOM 0 HG SER A 45 16.310 0.523 -1.352 1.00 0.00 H new ATOM 893 N GLU A 60 6.605 -5.177 -7.466 1.00 0.00 N ATOM 894 CA GLU A 60 6.034 -4.001 -8.149 1.00 0.00 C ATOM 895 C GLU A 60 4.511 -3.880 -7.958 1.00 0.00 C ATOM 896 O GLU A 60 3.995 -2.783 -7.731 1.00 0.00 O ATOM 897 CB GLU A 60 6.378 -4.051 -9.646 1.00 0.00 C ATOM 898 CG GLU A 60 7.792 -3.531 -9.950 1.00 0.00 C ATOM 899 CD GLU A 60 7.753 -2.105 -10.534 1.00 0.00 C ATOM 900 OE1 GLU A 60 7.760 -1.122 -9.754 1.00 0.00 O ATOM 901 OE2 GLU A 60 7.713 -1.960 -11.780 1.00 0.00 O ATOM 0 HA GLU A 60 6.479 -3.117 -7.693 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.290 -5.078 -10.000 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.651 -3.459 -10.201 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.387 -3.536 -9.037 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.284 -4.201 -10.655 1.00 0.00 H new ATOM 906 N ALA A 61 3.787 -5.000 -7.999 1.00 0.00 N ATOM 907 CA ALA A 61 2.347 -5.062 -7.757 1.00 0.00 C ATOM 908 C ALA A 61 2.005 -4.793 -6.279 1.00 0.00 C ATOM 909 O ALA A 61 1.144 -3.968 -5.977 1.00 0.00 O ATOM 910 CB ALA A 61 1.858 -6.440 -8.214 1.00 0.00 C ATOM 0 H ALA A 61 4.197 -5.911 -8.207 1.00 0.00 H new ATOM 0 HA ALA A 61 1.839 -4.281 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.784 -6.519 -8.046 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.070 -6.568 -9.276 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.372 -7.215 -7.646 1.00 0.00 H new ATOM 916 N LEU A 62 2.732 -5.431 -5.356 1.00 0.00 N ATOM 917 CA LEU A 62 2.660 -5.195 -3.914 1.00 0.00 C ATOM 918 C LEU A 62 3.037 -3.757 -3.586 1.00 0.00 C ATOM 919 O LEU A 62 2.273 -3.086 -2.908 1.00 0.00 O ATOM 920 CB LEU A 62 3.561 -6.216 -3.204 1.00 0.00 C ATOM 921 CG LEU A 62 3.827 -5.975 -1.716 1.00 0.00 C ATOM 922 CD1 LEU A 62 2.542 -5.916 -0.898 1.00 0.00 C ATOM 923 CD2 LEU A 62 4.715 -7.097 -1.184 1.00 0.00 C ATOM 0 H LEU A 62 3.410 -6.151 -5.603 1.00 0.00 H new ATOM 0 HA LEU A 62 1.639 -5.332 -3.558 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.111 -7.203 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.520 -6.243 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 62 4.320 -5.008 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.786 -5.743 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.915 -5.103 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.005 -6.860 -0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.911 -6.935 -0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.211 -8.054 -1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.658 -7.104 -1.730 1.00 0.00 H new ATOM 934 N CYS A 63 4.147 -3.253 -4.128 1.00 0.00 N ATOM 935 CA CYS A 63 4.563 -1.856 -4.055 1.00 0.00 C ATOM 936 C CYS A 63 3.455 -0.910 -4.500 1.00 0.00 C ATOM 937 O CYS A 63 3.354 0.156 -3.925 1.00 0.00 O ATOM 938 CB CYS A 63 5.851 -1.632 -4.866 1.00 0.00 C ATOM 939 SG CYS A 63 6.339 0.111 -4.988 1.00 0.00 S ATOM 0 H CYS A 63 4.805 -3.832 -4.650 1.00 0.00 H new ATOM 0 HA CYS A 63 4.774 -1.627 -3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.662 -2.196 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.712 -2.033 -5.870 1.00 0.00 H new ATOM 0 HG CYS A 63 7.432 0.208 -5.684 1.00 0.00 H new ATOM 944 N ARG A 64 2.552 -1.261 -5.419 1.00 0.00 N ATOM 945 CA ARG A 64 1.415 -0.377 -5.717 1.00 0.00 C ATOM 946 C ARG A 64 0.550 -0.090 -4.485 1.00 0.00 C ATOM 947 O ARG A 64 0.273 1.071 -4.191 1.00 0.00 O ATOM 948 CB ARG A 64 0.588 -0.957 -6.863 1.00 0.00 C ATOM 949 CG ARG A 64 -0.355 0.100 -7.454 1.00 0.00 C ATOM 950 CD ARG A 64 -0.372 0.062 -8.988 1.00 0.00 C ATOM 951 NE ARG A 64 0.332 1.223 -9.568 1.00 0.00 N ATOM 952 CZ ARG A 64 1.629 1.478 -9.590 1.00 0.00 C ATOM 953 NH1 ARG A 64 2.529 0.648 -9.141 1.00 0.00 N ATOM 954 NH2 ARG A 64 2.053 2.611 -10.068 1.00 0.00 N ATOM 0 H ARG A 64 2.580 -2.126 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 64 1.819 0.586 -6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.252 -1.332 -7.641 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.007 -1.806 -6.503 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.364 -0.063 -7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.045 1.090 -7.119 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.097 -0.859 -9.335 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.403 0.048 -9.341 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.263 1.923 -10.012 1.00 0.00 H new ATOM 0 HH11 ARG A 64 2.244 -0.249 -8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.517 0.896 -9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.386 3.296 -10.423 1.00 0.00 H new ATOM 0 HH22 ARG A 64 3.052 2.814 -10.088 1.00 0.00 H new ATOM 965 N ARG A 65 0.167 -1.133 -3.738 1.00 0.00 N ATOM 966 CA ARG A 65 -0.585 -0.986 -2.479 1.00 0.00 C ATOM 967 C ARG A 65 0.310 -0.541 -1.339 1.00 0.00 C ATOM 968 O ARG A 65 0.000 0.455 -0.704 1.00 0.00 O ATOM 969 CB ARG A 65 -1.328 -2.283 -2.125 1.00 0.00 C ATOM 970 CG ARG A 65 -2.410 -2.670 -3.145 1.00 0.00 C ATOM 971 CD ARG A 65 -3.336 -1.508 -3.539 1.00 0.00 C ATOM 972 NE ARG A 65 -4.437 -1.925 -4.429 1.00 0.00 N ATOM 973 CZ ARG A 65 -4.381 -2.094 -5.737 1.00 0.00 C ATOM 974 NH1 ARG A 65 -3.251 -2.094 -6.390 1.00 0.00 N ATOM 975 NH2 ARG A 65 -5.475 -2.261 -6.424 1.00 0.00 N ATOM 0 H ARG A 65 0.368 -2.102 -3.986 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.327 -0.203 -2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.606 -3.096 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.789 -2.172 -1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.928 -3.058 -4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -3.013 -3.479 -2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.754 -1.062 -2.637 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.749 -0.734 -4.034 1.00 0.00 H new ATOM 0 HE ARG A 65 -5.338 -2.102 -3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.373 -1.960 -5.889 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -3.246 -2.228 -7.401 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -6.379 -2.261 -5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -5.428 -2.391 -7.435 1.00 0.00 H new ATOM 986 N LEU A 66 1.435 -1.207 -1.107 1.00 0.00 N ATOM 987 CA LEU A 66 2.375 -0.841 -0.056 1.00 0.00 C ATOM 988 C LEU A 66 2.892 0.590 -0.209 1.00 0.00 C ATOM 989 O LEU A 66 2.834 1.301 0.772 1.00 0.00 O ATOM 990 CB LEU A 66 3.503 -1.877 0.049 1.00 0.00 C ATOM 991 CG LEU A 66 3.656 -2.501 1.439 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.401 -3.211 1.927 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.786 -3.520 1.360 1.00 0.00 C ATOM 0 H LEU A 66 1.722 -2.023 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 66 1.837 -0.853 0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.320 -2.671 -0.675 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.444 -1.402 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 66 3.858 -1.696 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.581 -3.629 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.577 -2.499 1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.145 -4.014 1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.924 -3.986 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.536 -4.284 0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.708 -3.019 1.064 1.00 0.00 H new ATOM 1004 N ASN A 67 3.284 1.084 -1.388 1.00 0.00 N ATOM 1005 CA ASN A 67 3.592 2.508 -1.607 1.00 0.00 C ATOM 1006 C ASN A 67 2.411 3.377 -1.184 1.00 0.00 C ATOM 1007 O ASN A 67 2.612 4.244 -0.349 1.00 0.00 O ATOM 1008 CB ASN A 67 3.989 2.789 -3.069 1.00 0.00 C ATOM 1009 CG ASN A 67 4.401 4.223 -3.377 1.00 0.00 C ATOM 1010 OD1 ASN A 67 3.720 5.194 -3.080 1.00 0.00 O ATOM 1011 ND2 ASN A 67 5.519 4.406 -4.040 1.00 0.00 N ATOM 0 H ASN A 67 3.398 0.509 -2.222 1.00 0.00 H new ATOM 0 HA ASN A 67 4.452 2.763 -0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.814 2.128 -3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.149 2.526 -3.712 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.809 5.349 -4.300 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.098 3.606 -4.295 1.00 0.00 H new ATOM 1017 N THR A 68 1.186 3.108 -1.647 1.00 0.00 N ATOM 1018 CA THR A 68 -0.020 3.808 -1.171 1.00 0.00 C ATOM 1019 C THR A 68 -0.125 3.806 0.359 1.00 0.00 C ATOM 1020 O THR A 68 -0.316 4.862 0.954 1.00 0.00 O ATOM 1021 CB THR A 68 -1.277 3.221 -1.839 1.00 0.00 C ATOM 1022 OG1 THR A 68 -1.341 3.693 -3.168 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.596 3.586 -1.162 1.00 0.00 C ATOM 0 H THR A 68 0.999 2.402 -2.359 1.00 0.00 H new ATOM 0 HA THR A 68 0.061 4.855 -1.465 1.00 0.00 H new ATOM 0 HB THR A 68 -1.172 2.139 -1.766 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.881 3.063 -3.761 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.423 3.127 -1.704 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.590 3.223 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.718 4.669 -1.164 1.00 0.00 H new ATOM 1031 N LEU A 69 0.071 2.662 1.019 1.00 0.00 N ATOM 1032 CA LEU A 69 0.000 2.535 2.476 1.00 0.00 C ATOM 1033 C LEU A 69 1.159 3.250 3.198 1.00 0.00 C ATOM 1034 O LEU A 69 0.922 4.015 4.122 1.00 0.00 O ATOM 1035 CB LEU A 69 -0.094 1.040 2.855 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.344 0.299 2.322 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -1.524 -1.031 3.049 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -2.620 1.131 2.439 1.00 0.00 C ATOM 0 H LEU A 69 0.287 1.784 0.548 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.901 3.043 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.795 0.531 2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -0.078 0.956 3.942 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.172 0.119 1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -2.407 -1.540 2.663 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.645 -1.656 2.888 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.648 -0.848 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.463 0.560 2.050 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.800 1.376 3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.509 2.051 1.865 1.00 0.00 H new ATOM 1049 N ASN A 70 2.396 3.071 2.745 1.00 0.00 N ATOM 1050 CA ASN A 70 3.624 3.680 3.265 1.00 0.00 C ATOM 1051 C ASN A 70 3.653 5.203 3.058 1.00 0.00 C ATOM 1052 O ASN A 70 4.162 5.949 3.894 1.00 0.00 O ATOM 1053 CB ASN A 70 4.844 3.072 2.545 1.00 0.00 C ATOM 1054 CG ASN A 70 4.972 1.562 2.635 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.485 0.913 3.546 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.633 0.951 1.673 1.00 0.00 N ATOM 0 H ASN A 70 2.584 2.457 1.953 1.00 0.00 H new ATOM 0 HA ASN A 70 3.655 3.477 4.336 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.800 3.353 1.493 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.748 3.521 2.957 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.737 -0.064 1.690 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.041 1.492 0.911 1.00 0.00 H new ATOM 1062 N LYS A 71 3.098 5.666 1.936 1.00 0.00 N ATOM 1063 CA LYS A 71 2.934 7.074 1.576 1.00 0.00 C ATOM 1064 C LYS A 71 1.840 7.702 2.426 1.00 0.00 C ATOM 1065 O LYS A 71 2.137 8.635 3.162 1.00 0.00 O ATOM 1066 CB LYS A 71 2.669 7.179 0.065 1.00 0.00 C ATOM 1067 CG LYS A 71 2.457 8.618 -0.412 1.00 0.00 C ATOM 1068 CD LYS A 71 2.762 8.779 -1.907 1.00 0.00 C ATOM 1069 CE LYS A 71 4.269 8.983 -2.109 1.00 0.00 C ATOM 1070 NZ LYS A 71 4.634 9.044 -3.547 1.00 0.00 N ATOM 0 H LYS A 71 2.733 5.038 1.220 1.00 0.00 H new ATOM 0 HA LYS A 71 3.844 7.636 1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.510 6.744 -0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.789 6.587 -0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.427 8.916 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 71 3.096 9.288 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.428 7.897 -2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.213 9.630 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.579 9.905 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.813 8.168 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.661 9.183 -3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.362 8.155 -4.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.136 9.838 -3.998 1.00 0.00 H new ATOM 1080 N CYS A 72 0.632 7.139 2.457 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.412 7.561 3.399 1.00 0.00 C ATOM 1082 C CYS A 72 0.003 7.403 4.879 1.00 0.00 C ATOM 1083 O CYS A 72 -0.546 8.059 5.753 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.718 6.821 3.092 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.378 7.347 1.483 1.00 0.00 S ATOM 0 H CYS A 72 0.348 6.382 1.835 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.568 8.630 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.542 5.745 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.449 7.020 3.875 1.00 0.00 H new ATOM 0 HG CYS A 72 -1.882 6.597 0.544 1.00 0.00 H new ATOM 1090 N ALA A 73 1.015 6.598 5.191 1.00 0.00 N ATOM 1091 CA ALA A 73 1.625 6.531 6.513 1.00 0.00 C ATOM 1092 C ALA A 73 2.624 7.663 6.840 1.00 0.00 C ATOM 1093 O ALA A 73 2.892 7.917 8.016 1.00 0.00 O ATOM 1094 CB ALA A 73 2.289 5.172 6.625 1.00 0.00 C ATOM 0 H ALA A 73 1.442 5.962 4.517 1.00 0.00 H new ATOM 0 HA ALA A 73 0.835 6.670 7.251 1.00 0.00 H new ATOM 0 HB1 ALA A 73 2.761 5.077 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.539 4.390 6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.045 5.071 5.846 1.00 0.00 H new ATOM 1100 N VAL A 74 3.148 8.365 5.829 1.00 0.00 N ATOM 1101 CA VAL A 74 4.076 9.508 5.964 1.00 0.00 C ATOM 1102 C VAL A 74 3.380 10.854 5.704 1.00 0.00 C ATOM 1103 O VAL A 74 3.737 11.859 6.321 1.00 0.00 O ATOM 1104 CB VAL A 74 5.320 9.285 5.060 1.00 0.00 C ATOM 1105 CG1 VAL A 74 5.638 10.403 4.057 1.00 0.00 C ATOM 1106 CG2 VAL A 74 6.571 9.070 5.918 1.00 0.00 C ATOM 0 H VAL A 74 2.933 8.150 4.855 1.00 0.00 H new ATOM 0 HA VAL A 74 4.419 9.558 6.997 1.00 0.00 H new ATOM 0 HB VAL A 74 5.052 8.406 4.473 1.00 0.00 H new ATOM 0 HG11 VAL A 74 6.525 10.136 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 74 4.794 10.535 3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 74 5.820 11.333 4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 74 7.434 8.915 5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.739 9.947 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.431 8.194 6.552 1.00 0.00 H new