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 -147:sc= 0.949 USER MOD Set 1.2: A 24 CYS SG : rot -140:sc= 1.48 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.278 K(o=3,f=-9.4!) USER MOD Set 1.4: A 40 CYS SG : rot 87:sc= 0.285 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.16) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -163:sc= 0.104 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.378 1.865 21.085 1.00 0.00 N ATOM 244 CA LEU A 18 25.561 2.707 20.205 1.00 0.00 C ATOM 245 C LEU A 18 24.303 1.951 19.733 1.00 0.00 C ATOM 246 O LEU A 18 24.344 0.737 19.506 1.00 0.00 O ATOM 247 CB LEU A 18 26.419 3.137 18.997 1.00 0.00 C ATOM 248 CG LEU A 18 27.564 4.111 19.347 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.695 4.005 18.329 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.076 5.559 19.354 1.00 0.00 C ATOM 0 HA LEU A 18 25.228 3.588 20.753 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.844 2.247 18.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.772 3.606 18.255 1.00 0.00 H new ATOM 0 HG LEU A 18 27.921 3.835 20.339 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.491 4.700 18.596 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.088 2.988 18.326 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.316 4.251 17.337 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.905 6.221 19.604 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.690 5.817 18.368 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.285 5.673 20.095 1.00 0.00 H new ATOM 262 N ARG A 19 23.202 2.681 19.523 1.00 0.00 N ATOM 263 CA ARG A 19 21.898 2.147 19.088 1.00 0.00 C ATOM 264 C ARG A 19 21.425 2.923 17.857 1.00 0.00 C ATOM 265 O ARG A 19 21.466 4.155 17.852 1.00 0.00 O ATOM 266 CB ARG A 19 20.916 2.248 20.276 1.00 0.00 C ATOM 267 CG ARG A 19 19.717 1.283 20.284 1.00 0.00 C ATOM 268 CD ARG A 19 18.654 1.537 19.204 1.00 0.00 C ATOM 269 NE ARG A 19 17.397 0.821 19.510 1.00 0.00 N ATOM 270 CZ ARG A 19 17.026 -0.377 19.091 1.00 0.00 C ATOM 271 NH1 ARG A 19 17.761 -1.102 18.294 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 15.891 -0.884 19.476 1.00 0.00 N ATOM 0 H ARG A 19 23.189 3.692 19.654 1.00 0.00 H new ATOM 0 HA ARG A 19 21.966 1.099 18.797 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.481 2.092 21.195 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.530 3.267 20.309 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.091 0.266 20.168 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.237 1.337 21.261 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.457 2.606 19.129 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.033 1.214 18.234 1.00 0.00 H new ATOM 0 HE ARG A 19 16.738 1.309 20.116 1.00 0.00 H new ATOM 0 HH11 ARG A 19 18.661 -0.750 17.969 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.435 -2.021 17.996 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.284 -0.357 20.103 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.609 -1.808 19.150 1.00 0.00 H new ATOM 286 N ARG A 20 20.996 2.197 16.818 1.00 0.00 N ATOM 287 CA ARG A 20 20.574 2.747 15.516 1.00 0.00 C ATOM 288 C ARG A 20 19.056 2.711 15.335 1.00 0.00 C ATOM 289 O ARG A 20 18.411 1.725 15.699 1.00 0.00 O ATOM 290 CB ARG A 20 21.322 2.029 14.376 1.00 0.00 C ATOM 291 CG ARG A 20 20.922 0.559 14.142 1.00 0.00 C ATOM 292 CD ARG A 20 21.915 -0.156 13.214 1.00 0.00 C ATOM 293 NE ARG A 20 23.226 -0.369 13.866 1.00 0.00 N ATOM 294 CZ ARG A 20 24.347 -0.759 13.287 1.00 0.00 C ATOM 295 NH1 ARG A 20 24.418 -1.020 12.012 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 25.435 -0.901 13.990 1.00 0.00 N ATOM 0 H ARG A 20 20.929 1.180 16.857 1.00 0.00 H new ATOM 0 HA ARG A 20 20.845 3.802 15.486 1.00 0.00 H new ATOM 0 HB2 ARG A 20 21.158 2.583 13.452 1.00 0.00 H new ATOM 0 HB3 ARG A 20 22.391 2.067 14.586 1.00 0.00 H new ATOM 0 HG2 ARG A 20 20.876 0.037 15.098 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.923 0.518 13.708 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.500 -1.117 12.911 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.052 0.433 12.307 1.00 0.00 H new ATOM 0 HE ARG A 20 23.268 -0.196 14.870 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.589 -0.925 11.425 1.00 0.00 H new ATOM 0 HH12 ARG A 20 25.302 -1.319 11.601 1.00 0.00 H new ATOM 0 HH21 ARG A 20 25.423 -0.711 14.992 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.298 -1.202 13.538 1.00 0.00 H new ATOM 310 N CYS A 21 18.498 3.775 14.760 1.00 0.00 N ATOM 311 CA CYS A 21 17.085 3.853 14.392 1.00 0.00 C ATOM 312 C CYS A 21 16.839 3.139 13.049 1.00 0.00 C ATOM 313 O CYS A 21 17.447 3.485 12.031 1.00 0.00 O ATOM 314 CB CYS A 21 16.695 5.334 14.337 1.00 0.00 C ATOM 315 SG CYS A 21 14.915 5.475 14.018 1.00 0.00 S ATOM 0 H CYS A 21 19.023 4.620 14.533 1.00 0.00 H new ATOM 0 HA CYS A 21 16.463 3.347 15.130 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.947 5.823 15.278 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.258 5.841 13.553 1.00 0.00 H new ATOM 0 HG CYS A 21 14.684 6.540 13.309 1.00 0.00 H new ATOM 320 N SER A 22 15.936 2.155 13.037 1.00 0.00 N ATOM 321 CA SER A 22 15.574 1.374 11.841 1.00 0.00 C ATOM 322 C SER A 22 14.901 2.196 10.726 1.00 0.00 C ATOM 323 O SER A 22 14.829 1.727 9.588 1.00 0.00 O ATOM 324 CB SER A 22 14.659 0.203 12.222 1.00 0.00 C ATOM 325 OG SER A 22 15.294 -0.645 13.170 1.00 0.00 O ATOM 0 H SER A 22 15.424 1.870 13.872 1.00 0.00 H new ATOM 0 HA SER A 22 16.520 1.013 11.437 1.00 0.00 H new ATOM 0 HB2 SER A 22 13.726 0.584 12.636 1.00 0.00 H new ATOM 0 HB3 SER A 22 14.402 -0.369 11.330 1.00 0.00 H new ATOM 0 HG SER A 22 14.694 -1.384 13.401 1.00 0.00 H new ATOM 331 N GLN A 23 14.440 3.420 11.021 1.00 0.00 N ATOM 332 CA GLN A 23 13.815 4.333 10.051 1.00 0.00 C ATOM 333 C GLN A 23 14.662 5.593 9.789 1.00 0.00 C ATOM 334 O GLN A 23 14.711 6.055 8.646 1.00 0.00 O ATOM 335 CB GLN A 23 12.406 4.736 10.525 1.00 0.00 C ATOM 336 CG GLN A 23 11.331 3.646 10.361 1.00 0.00 C ATOM 337 CD GLN A 23 11.474 2.460 11.315 1.00 0.00 C ATOM 338 OE1 GLN A 23 11.722 1.330 10.914 1.00 0.00 O ATOM 339 NE2 GLN A 23 11.311 2.659 12.607 1.00 0.00 N ATOM 0 H GLN A 23 14.492 3.812 11.961 1.00 0.00 H new ATOM 0 HA GLN A 23 13.744 3.790 9.108 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.459 5.018 11.576 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.092 5.622 9.973 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.350 4.097 10.508 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.361 3.276 9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.104 3.595 12.957 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.392 1.878 13.258 1.00 0.00 H new ATOM 348 N CYS A 24 15.349 6.132 10.806 1.00 0.00 N ATOM 349 CA CYS A 24 16.100 7.388 10.696 1.00 0.00 C ATOM 350 C CYS A 24 17.581 7.176 10.294 1.00 0.00 C ATOM 351 O CYS A 24 18.225 8.101 9.794 1.00 0.00 O ATOM 352 CB CYS A 24 15.998 8.162 12.024 1.00 0.00 C ATOM 353 SG CYS A 24 14.284 8.308 12.627 1.00 0.00 S ATOM 0 H CYS A 24 15.399 5.706 11.732 1.00 0.00 H new ATOM 0 HA CYS A 24 15.651 7.970 9.891 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.602 7.660 12.779 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.418 9.159 11.891 1.00 0.00 H new ATOM 0 HG CYS A 24 14.097 9.496 13.121 1.00 0.00 H new ATOM 358 N GLY A 25 18.137 5.977 10.520 1.00 0.00 N ATOM 359 CA GLY A 25 19.506 5.580 10.154 1.00 0.00 C ATOM 360 C GLY A 25 20.632 6.130 11.046 1.00 0.00 C ATOM 361 O GLY A 25 21.753 5.622 10.996 1.00 0.00 O ATOM 0 H GLY A 25 17.625 5.226 10.982 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.562 4.491 10.164 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.693 5.900 9.129 1.00 0.00 H new ATOM 365 N ILE A 26 20.355 7.150 11.866 1.00 0.00 N ATOM 366 CA ILE A 26 21.286 7.748 12.840 1.00 0.00 C ATOM 367 C ILE A 26 21.630 6.783 13.992 1.00 0.00 C ATOM 368 O ILE A 26 20.830 5.909 14.342 1.00 0.00 O ATOM 369 CB ILE A 26 20.697 9.095 13.337 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.734 9.915 14.139 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.389 8.899 14.129 1.00 0.00 C ATOM 372 CD1 ILE A 26 21.340 11.382 14.356 1.00 0.00 C ATOM 0 H ILE A 26 19.441 7.602 11.872 1.00 0.00 H new ATOM 0 HA ILE A 26 22.238 7.946 12.348 1.00 0.00 H new ATOM 0 HB ILE A 26 20.445 9.675 12.449 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.883 9.442 15.110 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.691 9.880 13.618 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.013 9.868 14.457 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.646 8.419 13.492 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.581 8.271 14.999 1.00 0.00 H new ATOM 0 HD11 ILE A 26 22.119 11.888 14.926 1.00 0.00 H new ATOM 0 HD12 ILE A 26 21.220 11.873 13.390 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.400 11.429 14.906 1.00 0.00 H new ATOM 384 N LEU A 27 22.808 6.966 14.606 1.00 0.00 N ATOM 385 CA LEU A 27 23.287 6.236 15.788 1.00 0.00 C ATOM 386 C LEU A 27 23.470 7.203 16.969 1.00 0.00 C ATOM 387 O LEU A 27 24.092 8.256 16.811 1.00 0.00 O ATOM 388 CB LEU A 27 24.636 5.538 15.499 1.00 0.00 C ATOM 389 CG LEU A 27 24.564 4.242 14.675 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.368 4.475 13.177 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.854 3.435 14.840 1.00 0.00 C ATOM 0 H LEU A 27 23.482 7.657 14.278 1.00 0.00 H new ATOM 0 HA LEU A 27 22.542 5.481 16.038 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.281 6.243 14.975 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.117 5.313 16.451 1.00 0.00 H new ATOM 0 HG LEU A 27 23.695 3.708 15.059 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.327 3.515 12.662 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.436 5.016 13.012 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.201 5.060 12.788 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.789 2.520 14.251 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.701 4.028 14.496 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.992 3.181 15.891 1.00 0.00 H new ATOM 403 N LEU A 28 22.980 6.823 18.154 1.00 0.00 N ATOM 404 CA LEU A 28 23.113 7.577 19.413 1.00 0.00 C ATOM 405 C LEU A 28 23.681 6.665 20.528 1.00 0.00 C ATOM 406 O LEU A 28 23.440 5.454 20.488 1.00 0.00 O ATOM 407 CB LEU A 28 21.742 8.134 19.862 1.00 0.00 C ATOM 408 CG LEU A 28 21.007 9.209 19.034 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.909 10.370 18.621 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.289 8.651 17.806 1.00 0.00 C ATOM 0 H LEU A 28 22.461 5.952 18.271 1.00 0.00 H new ATOM 0 HA LEU A 28 23.797 8.407 19.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.066 7.283 19.951 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.876 8.541 20.864 1.00 0.00 H new ATOM 0 HG LEU A 28 20.249 9.592 19.717 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.332 11.091 18.042 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.307 10.856 19.512 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.732 9.993 18.014 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.795 9.463 17.273 1.00 0.00 H new ATOM 0 HD22 LEU A 28 21.014 8.172 17.147 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.546 7.919 18.121 1.00 0.00 H new ATOM 422 N PRO A 29 24.415 7.205 21.527 1.00 0.00 N ATOM 423 CA PRO A 29 25.051 6.404 22.580 1.00 0.00 C ATOM 424 C PRO A 29 24.050 5.858 23.616 1.00 0.00 C ATOM 425 O PRO A 29 23.815 4.650 23.653 1.00 0.00 O ATOM 426 CB PRO A 29 26.122 7.316 23.195 1.00 0.00 C ATOM 427 CG PRO A 29 25.603 8.731 22.935 1.00 0.00 C ATOM 428 CD PRO A 29 24.850 8.595 21.613 1.00 0.00 C ATOM 0 HA PRO A 29 25.496 5.498 22.169 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.243 7.126 24.261 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.095 7.157 22.731 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.948 9.072 23.737 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.418 9.451 22.861 1.00 0.00 H new ATOM 0 HD2 PRO A 29 23.996 9.272 21.581 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.493 8.853 20.772 1.00 0.00 H new ATOM 436 N LEU A 30 23.446 6.724 24.445 1.00 0.00 N ATOM 437 CA LEU A 30 22.488 6.346 25.501 1.00 0.00 C ATOM 438 C LEU A 30 21.619 7.533 25.985 1.00 0.00 C ATOM 439 O LEU A 30 20.399 7.453 25.827 1.00 0.00 O ATOM 440 CB LEU A 30 23.250 5.634 26.648 1.00 0.00 C ATOM 441 CG LEU A 30 22.430 5.341 27.921 1.00 0.00 C ATOM 442 CD1 LEU A 30 21.225 4.437 27.649 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.323 4.649 28.951 1.00 0.00 C ATOM 0 H LEU A 30 23.613 7.729 24.400 1.00 0.00 H new ATOM 0 HA LEU A 30 21.766 5.645 25.082 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.643 4.691 26.267 1.00 0.00 H new ATOM 0 HB3 LEU A 30 24.107 6.248 26.925 1.00 0.00 H new ATOM 0 HG LEU A 30 22.061 6.298 28.290 1.00 0.00 H new ATOM 0 HD11 LEU A 30 20.683 4.263 28.579 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.564 4.919 26.929 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.568 3.484 27.246 1.00 0.00 H new ATOM 0 HD21 LEU A 30 22.746 4.441 29.852 1.00 0.00 H new ATOM 0 HD22 LEU A 30 23.699 3.714 28.537 1.00 0.00 H new ATOM 0 HD23 LEU A 30 24.162 5.299 29.200 1.00 0.00 H new ATOM 455 N PRO A 31 22.168 8.652 26.513 1.00 0.00 N ATOM 456 CA PRO A 31 21.331 9.762 26.985 1.00 0.00 C ATOM 457 C PRO A 31 20.618 10.511 25.842 1.00 0.00 C ATOM 458 O PRO A 31 19.451 10.877 25.983 1.00 0.00 O ATOM 459 CB PRO A 31 22.258 10.666 27.806 1.00 0.00 C ATOM 460 CG PRO A 31 23.659 10.348 27.291 1.00 0.00 C ATOM 461 CD PRO A 31 23.561 8.880 26.883 1.00 0.00 C ATOM 0 HA PRO A 31 20.507 9.392 27.595 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.013 11.719 27.664 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.171 10.459 28.873 1.00 0.00 H new ATOM 0 HG2 PRO A 31 23.931 10.982 26.447 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.415 10.501 28.061 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.226 8.663 26.047 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.857 8.227 27.704 1.00 0.00 H new ATOM 469 N ILE A 32 21.275 10.682 24.685 1.00 0.00 N ATOM 470 CA ILE A 32 20.663 11.279 23.478 1.00 0.00 C ATOM 471 C ILE A 32 19.736 10.278 22.759 1.00 0.00 C ATOM 472 O ILE A 32 18.749 10.683 22.141 1.00 0.00 O ATOM 473 CB ILE A 32 21.741 11.851 22.518 1.00 0.00 C ATOM 474 CG1 ILE A 32 22.739 12.794 23.239 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.081 12.648 21.378 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.070 12.112 23.580 1.00 0.00 C ATOM 0 H ILE A 32 22.250 10.411 24.555 1.00 0.00 H new ATOM 0 HA ILE A 32 20.044 12.114 23.806 1.00 0.00 H new ATOM 0 HB ILE A 32 22.286 10.991 22.129 1.00 0.00 H new ATOM 0 HG12 ILE A 32 22.933 13.660 22.607 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.282 13.165 24.156 1.00 0.00 H new ATOM 0 HG21 ILE A 32 21.852 13.041 20.715 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.417 11.994 20.814 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.507 13.474 21.797 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.725 12.823 24.083 1.00 0.00 H new ATOM 0 HD12 ILE A 32 23.885 11.262 24.237 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.547 11.765 22.663 1.00 0.00 H new ATOM 488 N LEU A 33 19.994 8.968 22.879 1.00 0.00 N ATOM 489 CA LEU A 33 19.133 7.919 22.314 1.00 0.00 C ATOM 490 C LEU A 33 17.702 8.028 22.849 1.00 0.00 C ATOM 491 O LEU A 33 16.759 7.973 22.066 1.00 0.00 O ATOM 492 CB LEU A 33 19.760 6.532 22.576 1.00 0.00 C ATOM 493 CG LEU A 33 19.054 5.293 21.983 1.00 0.00 C ATOM 494 CD1 LEU A 33 17.828 4.831 22.774 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.642 5.447 20.516 1.00 0.00 C ATOM 0 H LEU A 33 20.809 8.605 23.373 1.00 0.00 H new ATOM 0 HA LEU A 33 19.064 8.054 21.235 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.781 6.549 22.194 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.826 6.394 23.655 1.00 0.00 H new ATOM 0 HG LEU A 33 19.831 4.532 22.055 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.391 3.957 22.291 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.127 4.573 23.790 1.00 0.00 H new ATOM 0 HD13 LEU A 33 17.091 5.634 22.805 1.00 0.00 H new ATOM 0 HD21 LEU A 33 18.153 4.533 20.177 1.00 0.00 H new ATOM 0 HD22 LEU A 33 17.952 6.285 20.418 1.00 0.00 H new ATOM 0 HD23 LEU A 33 19.527 5.632 19.907 1.00 0.00 H new ATOM 507 N ASN A 34 17.527 8.261 24.155 1.00 0.00 N ATOM 508 CA ASN A 34 16.205 8.443 24.762 1.00 0.00 C ATOM 509 C ASN A 34 15.413 9.611 24.128 1.00 0.00 C ATOM 510 O ASN A 34 14.218 9.474 23.861 1.00 0.00 O ATOM 511 CB ASN A 34 16.390 8.614 26.281 1.00 0.00 C ATOM 512 CG ASN A 34 15.073 8.589 27.047 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.167 7.817 26.762 1.00 0.00 O ATOM 514 ND2 ASN A 34 14.924 9.417 28.057 1.00 0.00 N ATOM 0 H ASN A 34 18.298 8.328 24.820 1.00 0.00 H new ATOM 0 HA ASN A 34 15.597 7.559 24.568 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.036 7.820 26.655 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.899 9.558 26.476 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.058 9.413 28.596 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.674 10.064 28.301 1.00 0.00 H new ATOM 521 N GLN A 35 16.082 10.730 23.815 1.00 0.00 N ATOM 522 CA GLN A 35 15.467 11.864 23.112 1.00 0.00 C ATOM 523 C GLN A 35 15.037 11.494 21.682 1.00 0.00 C ATOM 524 O GLN A 35 13.919 11.834 21.281 1.00 0.00 O ATOM 525 CB GLN A 35 16.427 13.068 23.122 1.00 0.00 C ATOM 526 CG GLN A 35 15.771 14.339 22.555 1.00 0.00 C ATOM 527 CD GLN A 35 16.715 15.538 22.608 1.00 0.00 C ATOM 528 OE1 GLN A 35 16.716 16.328 23.543 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.558 15.722 21.613 1.00 0.00 N ATOM 0 H GLN A 35 17.066 10.874 24.043 1.00 0.00 H new ATOM 0 HA GLN A 35 14.556 12.139 23.643 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.759 13.257 24.143 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.315 12.828 22.537 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.467 14.162 21.523 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.866 14.564 23.120 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.569 15.072 20.827 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.200 16.514 21.628 1.00 0.00 H new ATOM 538 N HIS A 36 15.868 10.758 20.927 1.00 0.00 N ATOM 539 CA HIS A 36 15.452 10.224 19.624 1.00 0.00 C ATOM 540 C HIS A 36 14.251 9.286 19.778 1.00 0.00 C ATOM 541 O HIS A 36 13.274 9.435 19.054 1.00 0.00 O ATOM 542 CB HIS A 36 16.598 9.505 18.892 1.00 0.00 C ATOM 543 CG HIS A 36 16.235 9.170 17.457 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.454 9.984 16.372 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.536 8.080 16.995 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.904 9.413 15.291 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.307 8.240 15.609 1.00 0.00 N ATOM 0 H HIS A 36 16.823 10.522 21.195 1.00 0.00 H new ATOM 0 HA HIS A 36 15.161 11.078 19.013 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.487 10.135 18.903 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.850 8.589 19.425 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.215 7.240 17.593 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.933 9.834 14.297 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.803 7.610 14.985 1.00 0.00 H new ATOM 555 N GLN A 37 14.294 8.352 20.733 1.00 0.00 N ATOM 556 CA GLN A 37 13.267 7.328 20.916 1.00 0.00 C ATOM 557 C GLN A 37 11.873 7.935 21.143 1.00 0.00 C ATOM 558 O GLN A 37 10.914 7.498 20.510 1.00 0.00 O ATOM 559 CB GLN A 37 13.669 6.391 22.072 1.00 0.00 C ATOM 560 CG GLN A 37 13.085 4.975 21.935 1.00 0.00 C ATOM 561 CD GLN A 37 13.922 4.084 21.012 1.00 0.00 C ATOM 562 OE1 GLN A 37 14.791 3.336 21.442 1.00 0.00 O ATOM 563 NE2 GLN A 37 13.711 4.118 19.713 1.00 0.00 N ATOM 0 H GLN A 37 15.055 8.287 21.409 1.00 0.00 H new ATOM 0 HA GLN A 37 13.200 6.747 19.996 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.756 6.326 22.117 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.336 6.825 23.015 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.022 4.514 22.921 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.068 5.040 21.548 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.993 4.732 19.329 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.265 3.530 19.091 1.00 0.00 H new ATOM 572 N GLU A 38 11.757 8.975 21.980 1.00 0.00 N ATOM 573 CA GLU A 38 10.486 9.680 22.201 1.00 0.00 C ATOM 574 C GLU A 38 9.985 10.414 20.944 1.00 0.00 C ATOM 575 O GLU A 38 8.817 10.259 20.583 1.00 0.00 O ATOM 576 CB GLU A 38 10.593 10.666 23.377 1.00 0.00 C ATOM 577 CG GLU A 38 10.740 9.952 24.728 1.00 0.00 C ATOM 578 CD GLU A 38 10.587 10.920 25.919 1.00 0.00 C ATOM 579 OE1 GLU A 38 11.271 11.972 25.962 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 9.781 10.634 26.839 1.00 0.00 O ATOM 0 H GLU A 38 12.537 9.350 22.520 1.00 0.00 H new ATOM 0 HA GLU A 38 9.753 8.911 22.445 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.449 11.322 23.221 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.706 11.299 23.398 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.991 9.164 24.804 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.716 9.469 24.778 1.00 0.00 H new ATOM 587 N LYS A 39 10.841 11.176 20.243 1.00 0.00 N ATOM 588 CA LYS A 39 10.456 11.899 19.013 1.00 0.00 C ATOM 589 C LYS A 39 10.068 10.947 17.873 1.00 0.00 C ATOM 590 O LYS A 39 9.040 11.144 17.224 1.00 0.00 O ATOM 591 CB LYS A 39 11.597 12.854 18.599 1.00 0.00 C ATOM 592 CG LYS A 39 11.462 13.458 17.185 1.00 0.00 C ATOM 593 CD LYS A 39 10.191 14.298 16.956 1.00 0.00 C ATOM 594 CE LYS A 39 9.815 14.379 15.467 1.00 0.00 C ATOM 595 NZ LYS A 39 10.829 15.101 14.653 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.816 11.310 20.509 1.00 0.00 H new ATOM 0 HA LYS A 39 9.563 12.486 19.226 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.649 13.668 19.322 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.542 12.314 18.658 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.333 14.083 16.988 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.480 12.647 16.456 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.363 13.863 17.516 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.346 15.304 17.346 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.691 13.370 15.073 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.852 14.880 15.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.523 15.125 13.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.930 16.073 15.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.743 14.610 14.722 1.00 0.00 H new ATOM 609 N CYS A 40 10.884 9.922 17.641 1.00 0.00 N ATOM 610 CA CYS A 40 10.705 8.916 16.597 1.00 0.00 C ATOM 611 C CYS A 40 9.396 8.125 16.824 1.00 0.00 C ATOM 612 O CYS A 40 8.585 7.982 15.904 1.00 0.00 O ATOM 613 CB CYS A 40 11.982 8.054 16.609 1.00 0.00 C ATOM 614 SG CYS A 40 12.288 7.209 15.037 1.00 0.00 S ATOM 0 H CYS A 40 11.723 9.763 18.199 1.00 0.00 H new ATOM 0 HA CYS A 40 10.585 9.352 15.605 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.837 8.687 16.846 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.904 7.312 17.404 1.00 0.00 H new ATOM 0 HG CYS A 40 12.960 7.993 14.247 1.00 0.00 H new ATOM 619 N ARG A 41 9.123 7.717 18.078 1.00 0.00 N ATOM 620 CA ARG A 41 7.842 7.119 18.497 1.00 0.00 C ATOM 621 C ARG A 41 6.658 8.072 18.316 1.00 0.00 C ATOM 622 O ARG A 41 5.632 7.652 17.785 1.00 0.00 O ATOM 623 CB ARG A 41 7.951 6.633 19.954 1.00 0.00 C ATOM 624 CG ARG A 41 6.661 5.962 20.461 1.00 0.00 C ATOM 625 CD ARG A 41 6.816 5.396 21.879 1.00 0.00 C ATOM 626 NE ARG A 41 7.690 4.205 21.910 1.00 0.00 N ATOM 627 CZ ARG A 41 7.975 3.468 22.970 1.00 0.00 C ATOM 628 NH1 ARG A 41 7.509 3.746 24.156 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 8.741 2.422 22.856 1.00 0.00 N ATOM 0 H ARG A 41 9.797 7.795 18.840 1.00 0.00 H new ATOM 0 HA ARG A 41 7.643 6.267 17.847 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.778 5.927 20.035 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.191 7.480 20.597 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.848 6.688 20.449 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.381 5.158 19.780 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.228 6.165 22.533 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.834 5.135 22.274 1.00 0.00 H new ATOM 0 HE ARG A 41 8.115 3.924 21.027 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.903 4.555 24.289 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.751 3.154 24.951 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.125 2.168 21.946 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.958 1.857 23.677 1.00 0.00 H new ATOM 643 N TRP A 42 6.783 9.339 18.725 1.00 0.00 N ATOM 644 CA TRP A 42 5.711 10.334 18.586 1.00 0.00 C ATOM 645 C TRP A 42 5.297 10.513 17.120 1.00 0.00 C ATOM 646 O TRP A 42 4.110 10.416 16.805 1.00 0.00 O ATOM 647 CB TRP A 42 6.128 11.674 19.211 1.00 0.00 C ATOM 648 CG TRP A 42 5.029 12.692 19.291 1.00 0.00 C ATOM 649 CD1 TRP A 42 4.223 12.881 20.361 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.574 13.648 18.277 1.00 0.00 C ATOM 651 NE1 TRP A 42 3.302 13.872 20.084 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.463 14.372 18.810 1.00 0.00 C ATOM 653 CE3 TRP A 42 4.976 13.977 16.962 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.781 15.357 18.078 1.00 0.00 C ATOM 655 CZ3 TRP A 42 4.297 14.963 16.217 1.00 0.00 C ATOM 656 CH2 TRP A 42 3.201 15.650 16.770 1.00 0.00 C ATOM 0 H TRP A 42 7.629 9.705 19.162 1.00 0.00 H new ATOM 0 HA TRP A 42 4.840 9.963 19.127 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.509 11.489 20.216 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.951 12.091 18.630 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.290 12.338 21.292 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.591 14.194 20.741 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.818 13.464 16.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.945 15.882 18.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.621 15.193 15.213 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.684 16.401 16.191 1.00 0.00 H new ATOM 667 N LEU A 43 6.270 10.686 16.217 1.00 0.00 N ATOM 668 CA LEU A 43 6.032 10.807 14.776 1.00 0.00 C ATOM 669 C LEU A 43 5.438 9.521 14.173 1.00 0.00 C ATOM 670 O LEU A 43 4.476 9.587 13.409 1.00 0.00 O ATOM 671 CB LEU A 43 7.355 11.201 14.092 1.00 0.00 C ATOM 672 CG LEU A 43 7.235 11.458 12.577 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.336 12.657 12.257 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.620 11.735 11.991 1.00 0.00 C ATOM 0 H LEU A 43 7.256 10.746 16.471 1.00 0.00 H new ATOM 0 HA LEU A 43 5.287 11.584 14.603 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.744 12.099 14.571 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.086 10.409 14.257 1.00 0.00 H new ATOM 0 HG LEU A 43 6.790 10.565 12.139 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.285 12.795 11.177 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.335 12.475 12.648 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.748 13.554 12.719 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.532 11.916 10.920 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.050 12.613 12.474 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.266 10.874 12.161 1.00 0.00 H new ATOM 686 N ALA A 44 5.963 8.346 14.537 1.00 0.00 N ATOM 687 CA ALA A 44 5.423 7.057 14.097 1.00 0.00 C ATOM 688 C ALA A 44 3.975 6.815 14.578 1.00 0.00 C ATOM 689 O ALA A 44 3.190 6.173 13.877 1.00 0.00 O ATOM 690 CB ALA A 44 6.361 5.942 14.573 1.00 0.00 C ATOM 0 H ALA A 44 6.777 8.263 15.147 1.00 0.00 H new ATOM 0 HA ALA A 44 5.372 7.062 13.008 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.971 4.976 14.252 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.352 6.093 14.145 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.428 5.963 15.661 1.00 0.00 H new ATOM 696 N SER A 45 3.603 7.345 15.749 1.00 0.00 N ATOM 697 CA SER A 45 2.243 7.269 16.299 1.00 0.00 C ATOM 698 C SER A 45 1.276 8.261 15.630 1.00 0.00 C ATOM 699 O SER A 45 0.178 7.872 15.220 1.00 0.00 O ATOM 700 CB SER A 45 2.299 7.518 17.811 1.00 0.00 C ATOM 701 OG SER A 45 1.034 7.289 18.410 1.00 0.00 O ATOM 0 H SER A 45 4.252 7.849 16.354 1.00 0.00 H new ATOM 0 HA SER A 45 1.855 6.271 16.094 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.044 6.864 18.264 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.616 8.543 18.003 1.00 0.00 H new ATOM 0 HG SER A 45 1.094 7.452 19.374 1.00 0.00 H new ATOM 707 N SER A 46 1.673 9.531 15.464 1.00 0.00 N ATOM 708 CA SER A 46 0.825 10.584 14.874 1.00 0.00 C ATOM 709 C SER A 46 0.684 10.493 13.346 1.00 0.00 C ATOM 710 O SER A 46 -0.347 10.894 12.796 1.00 0.00 O ATOM 711 CB SER A 46 1.353 11.971 15.265 1.00 0.00 C ATOM 712 OG SER A 46 2.611 12.239 14.668 1.00 0.00 O ATOM 0 H SER A 46 2.599 9.862 15.737 1.00 0.00 H new ATOM 0 HA SER A 46 -0.173 10.426 15.283 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.636 12.733 14.960 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.444 12.034 16.349 1.00 0.00 H new ATOM 0 HG SER A 46 3.043 12.984 15.136 1.00 0.00 H new