USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 21 CYS SG : rot -146:sc= 1.55 USER MOD Set 1.2: A 24 CYS SG : rot 163:sc= 0.0137 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 1.73 K(o=3.1,f=-14!) USER MOD Set 1.4: A 40 CYS SG : rot 92:sc= -0.19 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.2) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -14:sc= 0.0602 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.882 1.916 20.788 1.00 0.00 N ATOM 244 CA LEU A 18 25.951 2.737 20.008 1.00 0.00 C ATOM 245 C LEU A 18 24.691 1.939 19.632 1.00 0.00 C ATOM 246 O LEU A 18 24.752 0.728 19.388 1.00 0.00 O ATOM 247 CB LEU A 18 26.630 3.261 18.723 1.00 0.00 C ATOM 248 CG LEU A 18 27.863 4.165 18.908 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.386 4.591 17.538 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.555 5.430 19.710 1.00 0.00 C ATOM 0 HA LEU A 18 25.659 3.583 20.630 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.926 2.402 18.121 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.887 3.813 18.147 1.00 0.00 H new ATOM 0 HG LEU A 18 28.602 3.584 19.460 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.259 5.231 17.665 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.664 3.707 16.964 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.608 5.139 17.006 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.461 6.028 19.808 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.791 6.011 19.194 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.193 5.154 20.700 1.00 0.00 H new ATOM 262 N ARG A 19 23.567 2.644 19.489 1.00 0.00 N ATOM 263 CA ARG A 19 22.296 2.121 18.966 1.00 0.00 C ATOM 264 C ARG A 19 21.855 2.966 17.774 1.00 0.00 C ATOM 265 O ARG A 19 22.005 4.191 17.794 1.00 0.00 O ATOM 266 CB ARG A 19 21.256 2.119 20.104 1.00 0.00 C ATOM 267 CG ARG A 19 19.868 1.557 19.739 1.00 0.00 C ATOM 268 CD ARG A 19 19.904 0.087 19.292 1.00 0.00 C ATOM 269 NE ARG A 19 18.545 -0.434 19.042 1.00 0.00 N ATOM 270 CZ ARG A 19 18.231 -1.575 18.452 1.00 0.00 C ATOM 271 NH1 ARG A 19 19.137 -2.398 18.002 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 16.984 -1.919 18.305 1.00 0.00 N ATOM 0 H ARG A 19 23.511 3.630 19.742 1.00 0.00 H new ATOM 0 HA ARG A 19 22.408 1.096 18.613 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.656 1.539 20.936 1.00 0.00 H new ATOM 0 HB3 ARG A 19 21.132 3.142 20.460 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.208 1.651 20.601 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.438 2.162 18.941 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.503 -0.005 18.386 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.391 -0.516 20.058 1.00 0.00 H new ATOM 0 HE ARG A 19 17.768 0.147 19.357 1.00 0.00 H new ATOM 0 HH11 ARG A 19 20.126 -2.170 18.100 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.856 -3.269 17.552 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.243 -1.307 18.646 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.748 -2.800 17.849 1.00 0.00 H new ATOM 286 N ARG A 20 21.299 2.310 16.750 1.00 0.00 N ATOM 287 CA ARG A 20 20.812 2.940 15.511 1.00 0.00 C ATOM 288 C ARG A 20 19.321 2.689 15.287 1.00 0.00 C ATOM 289 O ARG A 20 18.768 1.710 15.795 1.00 0.00 O ATOM 290 CB ARG A 20 21.685 2.510 14.313 1.00 0.00 C ATOM 291 CG ARG A 20 21.335 1.146 13.692 1.00 0.00 C ATOM 292 CD ARG A 20 22.288 0.845 12.526 1.00 0.00 C ATOM 293 NE ARG A 20 21.827 -0.302 11.719 1.00 0.00 N ATOM 294 CZ ARG A 20 20.934 -0.285 10.744 1.00 0.00 C ATOM 295 NH1 ARG A 20 20.298 0.800 10.393 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 20.658 -1.377 10.092 1.00 0.00 N ATOM 0 H ARG A 20 21.170 1.298 16.757 1.00 0.00 H new ATOM 0 HA ARG A 20 20.910 4.021 15.612 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.608 3.273 13.538 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.726 2.486 14.635 1.00 0.00 H new ATOM 0 HG2 ARG A 20 21.410 0.363 14.446 1.00 0.00 H new ATOM 0 HG3 ARG A 20 20.304 1.151 13.339 1.00 0.00 H new ATOM 0 HD2 ARG A 20 22.372 1.726 11.890 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.284 0.637 12.916 1.00 0.00 H new ATOM 0 HE ARG A 20 22.243 -1.207 11.938 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.483 1.679 10.877 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.616 0.769 9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.131 -2.248 10.333 1.00 0.00 H new ATOM 0 HH22 ARG A 20 19.969 -1.362 9.340 1.00 0.00 H new ATOM 310 N CYS A 21 18.699 3.557 14.495 1.00 0.00 N ATOM 311 CA CYS A 21 17.290 3.480 14.121 1.00 0.00 C ATOM 312 C CYS A 21 17.157 2.876 12.711 1.00 0.00 C ATOM 313 O CYS A 21 17.738 3.386 11.747 1.00 0.00 O ATOM 314 CB CYS A 21 16.730 4.902 14.222 1.00 0.00 C ATOM 315 SG CYS A 21 14.921 4.906 14.067 1.00 0.00 S ATOM 0 H CYS A 21 19.176 4.359 14.083 1.00 0.00 H new ATOM 0 HA CYS A 21 16.720 2.826 14.781 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.017 5.342 15.177 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.166 5.524 13.440 1.00 0.00 H new ATOM 0 HG CYS A 21 14.539 5.994 13.467 1.00 0.00 H new ATOM 320 N SER A 22 16.382 1.795 12.587 1.00 0.00 N ATOM 321 CA SER A 22 16.106 1.081 11.324 1.00 0.00 C ATOM 322 C SER A 22 15.308 1.901 10.291 1.00 0.00 C ATOM 323 O SER A 22 15.102 1.438 9.167 1.00 0.00 O ATOM 324 CB SER A 22 15.358 -0.229 11.614 1.00 0.00 C ATOM 325 OG SER A 22 16.085 -1.046 12.524 1.00 0.00 O ATOM 0 H SER A 22 15.910 1.373 13.387 1.00 0.00 H new ATOM 0 HA SER A 22 17.081 0.887 10.878 1.00 0.00 H new ATOM 0 HB2 SER A 22 14.375 -0.005 12.028 1.00 0.00 H new ATOM 0 HB3 SER A 22 15.196 -0.772 10.683 1.00 0.00 H new ATOM 0 HG SER A 22 15.586 -1.872 12.692 1.00 0.00 H new ATOM 331 N GLN A 23 14.878 3.117 10.649 1.00 0.00 N ATOM 332 CA GLN A 23 14.158 4.058 9.783 1.00 0.00 C ATOM 333 C GLN A 23 14.906 5.399 9.648 1.00 0.00 C ATOM 334 O GLN A 23 15.015 5.921 8.534 1.00 0.00 O ATOM 335 CB GLN A 23 12.740 4.241 10.354 1.00 0.00 C ATOM 336 CG GLN A 23 11.843 5.149 9.497 1.00 0.00 C ATOM 337 CD GLN A 23 10.460 5.329 10.119 1.00 0.00 C ATOM 338 OE1 GLN A 23 9.452 4.821 9.640 1.00 0.00 O ATOM 339 NE2 GLN A 23 10.348 6.054 11.213 1.00 0.00 N ATOM 0 H GLN A 23 15.028 3.487 11.588 1.00 0.00 H new ATOM 0 HA GLN A 23 14.095 3.656 8.772 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.267 3.264 10.450 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.813 4.660 11.358 1.00 0.00 H new ATOM 0 HG2 GLN A 23 12.318 6.123 9.379 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.740 4.722 8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.175 6.485 11.626 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.434 6.185 11.647 1.00 0.00 H new ATOM 348 N CYS A 24 15.453 5.941 10.745 1.00 0.00 N ATOM 349 CA CYS A 24 16.091 7.263 10.757 1.00 0.00 C ATOM 350 C CYS A 24 17.586 7.239 10.352 1.00 0.00 C ATOM 351 O CYS A 24 18.115 8.253 9.889 1.00 0.00 O ATOM 352 CB CYS A 24 15.932 7.894 12.151 1.00 0.00 C ATOM 353 SG CYS A 24 14.243 7.759 12.821 1.00 0.00 S ATOM 0 H CYS A 24 15.465 5.473 11.651 1.00 0.00 H new ATOM 0 HA CYS A 24 15.584 7.863 10.002 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.627 7.414 12.840 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.211 8.946 12.099 1.00 0.00 H new ATOM 0 HG CYS A 24 14.266 7.973 14.103 1.00 0.00 H new ATOM 358 N GLY A 25 18.283 6.111 10.543 1.00 0.00 N ATOM 359 CA GLY A 25 19.686 5.896 10.146 1.00 0.00 C ATOM 360 C GLY A 25 20.764 6.498 11.068 1.00 0.00 C ATOM 361 O GLY A 25 21.923 6.087 10.991 1.00 0.00 O ATOM 0 H GLY A 25 17.874 5.293 10.994 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.859 4.822 10.075 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.824 6.308 9.146 1.00 0.00 H new ATOM 365 N ILE A 26 20.410 7.448 11.941 1.00 0.00 N ATOM 366 CA ILE A 26 21.290 8.058 12.960 1.00 0.00 C ATOM 367 C ILE A 26 21.759 7.040 14.025 1.00 0.00 C ATOM 368 O ILE A 26 21.103 6.019 14.247 1.00 0.00 O ATOM 369 CB ILE A 26 20.567 9.286 13.573 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.506 10.166 14.430 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.310 8.873 14.357 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.909 11.520 14.838 1.00 0.00 C ATOM 0 H ILE A 26 19.466 7.833 11.963 1.00 0.00 H new ATOM 0 HA ILE A 26 22.209 8.397 12.482 1.00 0.00 H new ATOM 0 HB ILE A 26 20.246 9.902 12.733 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.777 9.616 15.331 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.427 10.341 13.874 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.831 9.761 14.771 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.615 8.364 13.689 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.591 8.201 15.168 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.634 12.072 15.436 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.664 12.094 13.944 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.004 11.357 15.424 1.00 0.00 H new ATOM 384 N LEU A 27 22.875 7.335 14.709 1.00 0.00 N ATOM 385 CA LEU A 27 23.455 6.542 15.804 1.00 0.00 C ATOM 386 C LEU A 27 23.618 7.406 17.068 1.00 0.00 C ATOM 387 O LEU A 27 24.153 8.514 16.988 1.00 0.00 O ATOM 388 CB LEU A 27 24.837 5.970 15.414 1.00 0.00 C ATOM 389 CG LEU A 27 24.838 4.904 14.302 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.912 5.505 12.897 1.00 0.00 C ATOM 391 CD2 LEU A 27 26.048 3.976 14.454 1.00 0.00 C ATOM 0 H LEU A 27 23.423 8.171 14.505 1.00 0.00 H new ATOM 0 HA LEU A 27 22.771 5.717 16.003 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.474 6.796 15.098 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.294 5.538 16.304 1.00 0.00 H new ATOM 0 HG LEU A 27 23.897 4.365 14.411 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.909 4.704 12.158 1.00 0.00 H new ATOM 0 HD12 LEU A 27 24.051 6.153 12.733 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.828 6.087 12.798 1.00 0.00 H new ATOM 0 HD21 LEU A 27 26.035 3.228 13.661 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.966 4.560 14.386 1.00 0.00 H new ATOM 0 HD23 LEU A 27 26.005 3.478 15.423 1.00 0.00 H new ATOM 403 N LEU A 28 23.205 6.883 18.230 1.00 0.00 N ATOM 404 CA LEU A 28 23.282 7.544 19.545 1.00 0.00 C ATOM 405 C LEU A 28 23.942 6.610 20.589 1.00 0.00 C ATOM 406 O LEU A 28 23.815 5.389 20.461 1.00 0.00 O ATOM 407 CB LEU A 28 21.868 7.929 20.050 1.00 0.00 C ATOM 408 CG LEU A 28 21.025 8.977 19.292 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.813 10.236 18.934 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.339 8.427 18.041 1.00 0.00 C ATOM 0 H LEU A 28 22.792 5.952 18.285 1.00 0.00 H new ATOM 0 HA LEU A 28 23.885 8.444 19.424 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.280 7.012 20.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.978 8.284 21.075 1.00 0.00 H new ATOM 0 HG LEU A 28 20.247 9.249 20.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.164 10.933 18.403 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.181 10.706 19.846 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.656 9.969 18.297 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.766 9.221 17.562 1.00 0.00 H new ATOM 0 HD22 LEU A 28 21.092 8.054 17.347 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.669 7.614 18.321 1.00 0.00 H new ATOM 422 N PRO A 29 24.613 7.144 21.634 1.00 0.00 N ATOM 423 CA PRO A 29 25.257 6.330 22.671 1.00 0.00 C ATOM 424 C PRO A 29 24.254 5.671 23.637 1.00 0.00 C ATOM 425 O PRO A 29 24.076 4.454 23.596 1.00 0.00 O ATOM 426 CB PRO A 29 26.242 7.275 23.376 1.00 0.00 C ATOM 427 CG PRO A 29 25.642 8.667 23.165 1.00 0.00 C ATOM 428 CD PRO A 29 24.948 8.554 21.808 1.00 0.00 C ATOM 0 HA PRO A 29 25.774 5.475 22.234 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.333 7.037 24.436 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.241 7.202 22.946 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.938 8.925 23.956 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.411 9.439 23.159 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.051 9.173 21.777 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.602 8.900 21.007 1.00 0.00 H new ATOM 436 N LEU A 30 23.594 6.462 24.495 1.00 0.00 N ATOM 437 CA LEU A 30 22.628 5.996 25.505 1.00 0.00 C ATOM 438 C LEU A 30 21.739 7.146 26.042 1.00 0.00 C ATOM 439 O LEU A 30 20.523 7.059 25.864 1.00 0.00 O ATOM 440 CB LEU A 30 23.381 5.222 26.619 1.00 0.00 C ATOM 441 CG LEU A 30 22.560 4.847 27.870 1.00 0.00 C ATOM 442 CD1 LEU A 30 21.362 3.954 27.549 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.448 4.092 28.861 1.00 0.00 C ATOM 0 H LEU A 30 23.720 7.474 24.507 1.00 0.00 H new ATOM 0 HA LEU A 30 21.927 5.305 25.037 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.782 4.305 26.187 1.00 0.00 H new ATOM 0 HB3 LEU A 30 24.232 5.824 26.937 1.00 0.00 H new ATOM 0 HG LEU A 30 22.191 5.783 28.289 1.00 0.00 H new ATOM 0 HD11 LEU A 30 20.823 3.724 28.468 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.697 4.472 26.858 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.711 3.028 27.091 1.00 0.00 H new ATOM 0 HD21 LEU A 30 22.866 3.828 29.744 1.00 0.00 H new ATOM 0 HD22 LEU A 30 23.827 3.184 28.392 1.00 0.00 H new ATOM 0 HD23 LEU A 30 24.285 4.725 29.155 1.00 0.00 H new ATOM 455 N PRO A 31 22.263 8.246 26.633 1.00 0.00 N ATOM 456 CA PRO A 31 21.402 9.316 27.155 1.00 0.00 C ATOM 457 C PRO A 31 20.725 10.155 26.055 1.00 0.00 C ATOM 458 O PRO A 31 19.558 10.519 26.201 1.00 0.00 O ATOM 459 CB PRO A 31 22.293 10.162 28.072 1.00 0.00 C ATOM 460 CG PRO A 31 23.710 9.903 27.565 1.00 0.00 C ATOM 461 CD PRO A 31 23.643 8.468 27.048 1.00 0.00 C ATOM 0 HA PRO A 31 20.560 8.890 27.700 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.036 11.219 28.011 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.184 9.867 29.116 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.989 10.602 26.776 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.447 10.010 28.361 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.328 8.323 26.213 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.934 7.761 27.825 1.00 0.00 H new ATOM 469 N ILE A 32 21.403 10.419 24.928 1.00 0.00 N ATOM 470 CA ILE A 32 20.815 11.145 23.780 1.00 0.00 C ATOM 471 C ILE A 32 19.791 10.280 23.014 1.00 0.00 C ATOM 472 O ILE A 32 18.853 10.815 22.418 1.00 0.00 O ATOM 473 CB ILE A 32 21.918 11.725 22.851 1.00 0.00 C ATOM 474 CG1 ILE A 32 22.904 12.638 23.627 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.309 12.565 21.713 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.225 11.944 23.975 1.00 0.00 C ATOM 0 H ILE A 32 22.373 10.138 24.782 1.00 0.00 H new ATOM 0 HA ILE A 32 20.259 11.994 24.179 1.00 0.00 H new ATOM 0 HB ILE A 32 22.449 10.864 22.445 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.114 13.525 23.030 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.427 12.978 24.546 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.107 12.956 21.082 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.646 11.940 21.114 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.742 13.394 22.136 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.869 12.637 24.517 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.025 11.072 24.598 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.723 11.628 23.058 1.00 0.00 H new ATOM 488 N LEU A 33 19.890 8.944 23.090 1.00 0.00 N ATOM 489 CA LEU A 33 18.895 8.018 22.522 1.00 0.00 C ATOM 490 C LEU A 33 17.477 8.268 23.073 1.00 0.00 C ATOM 491 O LEU A 33 16.507 8.046 22.354 1.00 0.00 O ATOM 492 CB LEU A 33 19.349 6.563 22.761 1.00 0.00 C ATOM 493 CG LEU A 33 18.515 5.483 22.042 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.712 5.494 20.524 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.902 4.100 22.561 1.00 0.00 C ATOM 0 H LEU A 33 20.668 8.471 23.550 1.00 0.00 H new ATOM 0 HA LEU A 33 18.835 8.200 21.449 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.387 6.467 22.443 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.324 6.364 23.832 1.00 0.00 H new ATOM 0 HG LEU A 33 17.469 5.708 22.252 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.101 4.713 20.072 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.415 6.464 20.126 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.762 5.313 20.292 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.310 3.341 22.050 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.961 3.923 22.371 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.712 4.047 23.633 1.00 0.00 H new ATOM 507 N ASN A 34 17.339 8.794 24.298 1.00 0.00 N ATOM 508 CA ASN A 34 16.052 9.202 24.874 1.00 0.00 C ATOM 509 C ASN A 34 15.286 10.187 23.967 1.00 0.00 C ATOM 510 O ASN A 34 14.108 9.976 23.680 1.00 0.00 O ATOM 511 CB ASN A 34 16.316 9.803 26.267 1.00 0.00 C ATOM 512 CG ASN A 34 15.038 10.191 26.997 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.074 9.441 27.065 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.983 11.374 27.569 1.00 0.00 N ATOM 0 H ASN A 34 18.129 8.950 24.924 1.00 0.00 H new ATOM 0 HA ASN A 34 15.409 8.326 24.962 1.00 0.00 H new ATOM 0 HB2 ASN A 34 16.868 9.082 26.870 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.950 10.683 26.163 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.140 11.662 28.066 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.784 12.004 27.516 1.00 0.00 H new ATOM 521 N GLN A 35 15.962 11.224 23.452 1.00 0.00 N ATOM 522 CA GLN A 35 15.367 12.175 22.505 1.00 0.00 C ATOM 523 C GLN A 35 14.937 11.482 21.201 1.00 0.00 C ATOM 524 O GLN A 35 13.860 11.771 20.674 1.00 0.00 O ATOM 525 CB GLN A 35 16.360 13.320 22.237 1.00 0.00 C ATOM 526 CG GLN A 35 15.746 14.435 21.374 1.00 0.00 C ATOM 527 CD GLN A 35 16.705 15.610 21.193 1.00 0.00 C ATOM 528 OE1 GLN A 35 17.701 15.537 20.484 1.00 0.00 O ATOM 529 NE2 GLN A 35 16.449 16.745 21.815 1.00 0.00 N ATOM 0 H GLN A 35 16.935 11.426 23.681 1.00 0.00 H new ATOM 0 HA GLN A 35 14.462 12.591 22.947 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.692 13.740 23.187 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.244 12.922 21.738 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.478 14.032 20.397 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.824 14.787 21.838 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.624 16.826 22.410 1.00 0.00 H new ATOM 0 HE22 GLN A 35 17.076 17.542 21.701 1.00 0.00 H new ATOM 538 N HIS A 36 15.739 10.531 20.703 1.00 0.00 N ATOM 539 CA HIS A 36 15.382 9.756 19.515 1.00 0.00 C ATOM 540 C HIS A 36 14.140 8.884 19.737 1.00 0.00 C ATOM 541 O HIS A 36 13.244 8.887 18.896 1.00 0.00 O ATOM 542 CB HIS A 36 16.553 8.888 19.038 1.00 0.00 C ATOM 543 CG HIS A 36 16.344 8.491 17.600 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.682 9.268 16.523 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.614 7.434 17.119 1.00 0.00 C ATOM 546 CE1 HIS A 36 16.179 8.705 15.419 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.506 7.572 15.718 1.00 0.00 N ATOM 0 H HIS A 36 16.641 10.282 21.109 1.00 0.00 H new ATOM 0 HA HIS A 36 15.144 10.483 18.738 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.489 9.437 19.141 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.635 7.998 19.662 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.194 6.634 17.710 1.00 0.00 H new ATOM 0 HE1 HIS A 36 16.295 9.103 14.422 1.00 0.00 H new ATOM 0 HE2 HIS A 36 15.023 6.950 15.070 1.00 0.00 H new ATOM 555 N GLN A 37 14.055 8.169 20.865 1.00 0.00 N ATOM 556 CA GLN A 37 12.898 7.329 21.195 1.00 0.00 C ATOM 557 C GLN A 37 11.608 8.152 21.273 1.00 0.00 C ATOM 558 O GLN A 37 10.610 7.767 20.663 1.00 0.00 O ATOM 559 CB GLN A 37 13.125 6.568 22.513 1.00 0.00 C ATOM 560 CG GLN A 37 14.202 5.476 22.415 1.00 0.00 C ATOM 561 CD GLN A 37 13.888 4.408 21.367 1.00 0.00 C ATOM 562 OE1 GLN A 37 12.832 3.790 21.356 1.00 0.00 O ATOM 563 NE2 GLN A 37 14.784 4.156 20.435 1.00 0.00 N ATOM 0 H GLN A 37 14.787 8.157 21.575 1.00 0.00 H new ATOM 0 HA GLN A 37 12.787 6.603 20.389 1.00 0.00 H new ATOM 0 HB2 GLN A 37 13.410 7.279 23.289 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.185 6.113 22.827 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.159 5.940 22.175 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.314 4.998 23.388 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.670 4.662 20.429 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.592 3.455 19.719 1.00 0.00 H new ATOM 572 N GLU A 38 11.622 9.307 21.947 1.00 0.00 N ATOM 573 CA GLU A 38 10.444 10.182 22.001 1.00 0.00 C ATOM 574 C GLU A 38 10.040 10.705 20.611 1.00 0.00 C ATOM 575 O GLU A 38 8.850 10.690 20.290 1.00 0.00 O ATOM 576 CB GLU A 38 10.654 11.348 22.982 1.00 0.00 C ATOM 577 CG GLU A 38 10.835 10.917 24.448 1.00 0.00 C ATOM 578 CD GLU A 38 9.678 10.036 24.963 1.00 0.00 C ATOM 579 OE1 GLU A 38 8.548 10.554 25.134 1.00 0.00 O ATOM 580 OE2 GLU A 38 9.888 8.822 25.205 1.00 0.00 O1- ATOM 0 H GLU A 38 12.431 9.657 22.460 1.00 0.00 H new ATOM 0 HA GLU A 38 9.620 9.571 22.369 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.531 11.915 22.671 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.799 12.021 22.916 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.773 10.371 24.547 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.915 11.805 25.075 1.00 0.00 H new ATOM 587 N LYS A 39 10.994 11.105 19.754 1.00 0.00 N ATOM 588 CA LYS A 39 10.698 11.550 18.377 1.00 0.00 C ATOM 589 C LYS A 39 10.147 10.423 17.488 1.00 0.00 C ATOM 590 O LYS A 39 9.116 10.627 16.843 1.00 0.00 O ATOM 591 CB LYS A 39 11.941 12.226 17.762 1.00 0.00 C ATOM 592 CG LYS A 39 11.821 12.544 16.257 1.00 0.00 C ATOM 593 CD LYS A 39 10.654 13.481 15.879 1.00 0.00 C ATOM 594 CE LYS A 39 10.223 13.305 14.415 1.00 0.00 C ATOM 595 NZ LYS A 39 11.270 13.734 13.450 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.986 11.130 19.991 1.00 0.00 H new ATOM 0 HA LYS A 39 9.897 12.287 18.432 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.138 13.153 18.301 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.804 11.578 17.915 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.754 12.997 15.921 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.707 11.607 15.711 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.805 13.283 16.533 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.952 14.516 16.047 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.978 12.258 14.237 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.314 13.880 14.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.926 13.593 12.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.487 14.740 13.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.131 13.169 13.597 1.00 0.00 H new ATOM 609 N CYS A 40 10.788 9.251 17.465 1.00 0.00 N ATOM 610 CA CYS A 40 10.325 8.082 16.708 1.00 0.00 C ATOM 611 C CYS A 40 8.902 7.671 17.133 1.00 0.00 C ATOM 612 O CYS A 40 8.032 7.490 16.278 1.00 0.00 O ATOM 613 CB CYS A 40 11.326 6.920 16.878 1.00 0.00 C ATOM 614 SG CYS A 40 12.517 6.851 15.505 1.00 0.00 S ATOM 0 H CYS A 40 11.654 9.084 17.978 1.00 0.00 H new ATOM 0 HA CYS A 40 10.277 8.344 15.651 1.00 0.00 H new ATOM 0 HB2 CYS A 40 11.863 7.037 17.820 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.782 5.977 16.936 1.00 0.00 H new ATOM 0 HG CYS A 40 13.574 7.542 15.813 1.00 0.00 H new ATOM 619 N ARG A 41 8.637 7.579 18.446 1.00 0.00 N ATOM 620 CA ARG A 41 7.304 7.274 18.994 1.00 0.00 C ATOM 621 C ARG A 41 6.264 8.345 18.654 1.00 0.00 C ATOM 622 O ARG A 41 5.158 7.989 18.250 1.00 0.00 O ATOM 623 CB ARG A 41 7.388 7.066 20.515 1.00 0.00 C ATOM 624 CG ARG A 41 8.131 5.788 20.952 1.00 0.00 C ATOM 625 CD ARG A 41 7.293 4.504 20.841 1.00 0.00 C ATOM 626 NE ARG A 41 7.196 3.995 19.456 1.00 0.00 N ATOM 627 CZ ARG A 41 6.254 3.206 18.967 1.00 0.00 C ATOM 628 NH1 ARG A 41 5.242 2.805 19.684 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 6.312 2.792 17.734 1.00 0.00 N ATOM 0 H ARG A 41 9.348 7.715 19.164 1.00 0.00 H new ATOM 0 HA ARG A 41 6.969 6.351 18.521 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.885 7.928 20.959 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.377 7.038 20.920 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.028 5.677 20.344 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.459 5.907 21.985 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.732 3.734 21.475 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.290 4.697 21.222 1.00 0.00 H new ATOM 0 HE ARG A 41 7.932 4.282 18.811 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.158 3.100 20.657 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.535 2.196 19.272 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.089 3.076 17.137 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.581 2.184 17.365 1.00 0.00 H new ATOM 643 N TRP A 42 6.607 9.632 18.762 1.00 0.00 N ATOM 644 CA TRP A 42 5.696 10.733 18.421 1.00 0.00 C ATOM 645 C TRP A 42 5.307 10.719 16.938 1.00 0.00 C ATOM 646 O TRP A 42 4.125 10.818 16.609 1.00 0.00 O ATOM 647 CB TRP A 42 6.312 12.086 18.806 1.00 0.00 C ATOM 648 CG TRP A 42 5.366 13.247 18.719 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.662 13.747 19.760 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.969 14.042 17.552 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.859 14.785 19.327 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.991 14.997 17.972 1.00 0.00 C ATOM 653 CE3 TRP A 42 5.322 14.053 16.182 1.00 0.00 C ATOM 654 CZ2 TRP A 42 3.385 15.896 17.083 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.715 14.950 15.279 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.747 15.868 15.725 1.00 0.00 C ATOM 0 H TRP A 42 7.523 9.942 19.088 1.00 0.00 H new ATOM 0 HA TRP A 42 4.783 10.587 18.998 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.694 12.020 19.825 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.166 12.280 18.157 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.719 13.389 20.777 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.245 15.327 19.935 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.070 13.362 15.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.649 16.602 17.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.996 14.932 14.236 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.284 16.549 15.027 1.00 0.00 H new ATOM 667 N LEU A 43 6.274 10.541 16.029 1.00 0.00 N ATOM 668 CA LEU A 43 5.982 10.434 14.598 1.00 0.00 C ATOM 669 C LEU A 43 5.158 9.172 14.289 1.00 0.00 C ATOM 670 O LEU A 43 4.193 9.246 13.531 1.00 0.00 O ATOM 671 CB LEU A 43 7.293 10.486 13.793 1.00 0.00 C ATOM 672 CG LEU A 43 7.085 10.634 12.272 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.452 11.978 11.893 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.431 10.537 11.554 1.00 0.00 C ATOM 0 H LEU A 43 7.265 10.468 16.261 1.00 0.00 H new ATOM 0 HA LEU A 43 5.369 11.283 14.296 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.895 11.321 14.151 1.00 0.00 H new ATOM 0 HB3 LEU A 43 7.863 9.577 13.985 1.00 0.00 H new ATOM 0 HG LEU A 43 6.411 9.832 11.971 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.328 12.030 10.811 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.479 12.070 12.375 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.099 12.791 12.223 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.279 10.642 10.480 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.089 11.331 11.907 1.00 0.00 H new ATOM 0 HD23 LEU A 43 8.886 9.569 11.763 1.00 0.00 H new ATOM 686 N ALA A 44 5.481 8.035 14.917 1.00 0.00 N ATOM 687 CA ALA A 44 4.739 6.785 14.761 1.00 0.00 C ATOM 688 C ALA A 44 3.262 6.887 15.195 1.00 0.00 C ATOM 689 O ALA A 44 2.393 6.374 14.491 1.00 0.00 O ATOM 690 CB ALA A 44 5.466 5.672 15.526 1.00 0.00 C ATOM 0 H ALA A 44 6.274 7.960 15.554 1.00 0.00 H new ATOM 0 HA ALA A 44 4.710 6.550 13.697 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.918 4.736 15.414 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.473 5.553 15.126 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.524 5.935 16.582 1.00 0.00 H new ATOM 696 N SER A 45 2.949 7.564 16.308 1.00 0.00 N ATOM 697 CA SER A 45 1.557 7.778 16.747 1.00 0.00 C ATOM 698 C SER A 45 0.834 8.890 15.967 1.00 0.00 C ATOM 699 O SER A 45 -0.387 8.831 15.801 1.00 0.00 O ATOM 700 CB SER A 45 1.499 8.048 18.255 1.00 0.00 C ATOM 701 OG SER A 45 2.150 9.260 18.596 1.00 0.00 O ATOM 0 H SER A 45 3.646 7.977 16.928 1.00 0.00 H new ATOM 0 HA SER A 45 1.022 6.854 16.527 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.459 8.091 18.577 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.965 7.221 18.791 1.00 0.00 H new ATOM 0 HG SER A 45 2.691 9.565 17.838 1.00 0.00 H new ATOM 707 N SER A 46 1.569 9.880 15.438 1.00 0.00 N ATOM 708 CA SER A 46 1.053 10.945 14.557 1.00 0.00 C ATOM 709 C SER A 46 0.717 10.460 13.129 1.00 0.00 C ATOM 710 O SER A 46 -0.127 11.049 12.444 1.00 0.00 O ATOM 711 CB SER A 46 2.082 12.084 14.491 1.00 0.00 C ATOM 712 OG SER A 46 1.559 13.200 13.787 1.00 0.00 O ATOM 0 H SER A 46 2.570 9.966 15.615 1.00 0.00 H new ATOM 0 HA SER A 46 0.114 11.290 14.990 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.362 12.385 15.500 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.989 11.732 14.000 1.00 0.00 H new ATOM 0 HG SER A 46 2.231 13.913 13.759 1.00 0.00 H new