USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 19 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -83:sc= -1.77 USER MOD Single : A 32 THR OG1 : rot 81:sc= 0.0972 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.581 F(o=-1.6,f=-0.58) USER MOD Single : A 42 THR OG1 : rot 73:sc= 0.645 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.200 18.366 -1.832 1.00 0.00 N ATOM 212 CA LEU A 16 -1.952 17.743 -1.410 1.00 0.00 C ATOM 213 C LEU A 16 -2.221 16.433 -0.677 1.00 0.00 C ATOM 214 O LEU A 16 -1.672 15.389 -1.032 1.00 0.00 O ATOM 215 CB LEU A 16 -1.184 18.695 -0.492 1.00 0.00 C ATOM 216 CG LEU A 16 0.174 19.022 -1.116 1.00 0.00 C ATOM 217 CD1 LEU A 16 0.903 20.042 -0.240 1.00 0.00 C ATOM 218 CD2 LEU A 16 1.014 17.745 -1.217 1.00 0.00 C ATOM 0 HA LEU A 16 -1.357 17.529 -2.298 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.756 19.610 -0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.045 18.239 0.488 1.00 0.00 H new ATOM 0 HG LEU A 16 0.024 19.437 -2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.871 20.276 -0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.307 20.952 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.051 19.626 0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.981 17.980 -1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.164 17.329 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.495 17.017 -1.840 1.00 0.00 H new ATOM 230 N ILE A 17 -3.065 16.497 0.347 1.00 0.00 N ATOM 231 CA ILE A 17 -3.395 15.308 1.124 1.00 0.00 C ATOM 232 C ILE A 17 -4.129 14.293 0.255 1.00 0.00 C ATOM 233 O ILE A 17 -3.967 13.087 0.422 1.00 0.00 O ATOM 234 CB ILE A 17 -4.268 15.690 2.321 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.454 16.551 3.290 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.738 14.424 3.040 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.392 17.227 4.292 1.00 0.00 C ATOM 0 H ILE A 17 -3.529 17.351 0.656 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.469 14.860 1.484 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.135 16.251 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.727 15.934 3.817 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.892 17.304 2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.360 14.699 3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.317 13.809 2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.872 13.861 3.389 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.809 17.839 4.980 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.102 17.858 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.934 16.466 4.853 1.00 0.00 H new ATOM 249 N LEU A 18 -4.933 14.791 -0.677 1.00 0.00 N ATOM 250 CA LEU A 18 -5.687 13.918 -1.571 1.00 0.00 C ATOM 251 C LEU A 18 -4.748 13.047 -2.397 1.00 0.00 C ATOM 252 O LEU A 18 -4.939 11.836 -2.496 1.00 0.00 O ATOM 253 CB LEU A 18 -6.552 14.762 -2.509 1.00 0.00 C ATOM 254 CG LEU A 18 -8.002 14.278 -2.442 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.873 15.151 -3.346 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.083 12.821 -2.908 1.00 0.00 C ATOM 0 H LEU A 18 -5.080 15.788 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.321 13.271 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.495 15.813 -2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.179 14.687 -3.531 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.358 14.348 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.906 14.807 -3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.820 16.187 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.514 15.082 -4.373 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.117 12.480 -2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.725 12.747 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.464 12.198 -2.262 1.00 0.00 H new ATOM 268 N THR A 19 -3.740 13.674 -2.994 1.00 0.00 N ATOM 269 CA THR A 19 -2.780 12.948 -3.815 1.00 0.00 C ATOM 270 C THR A 19 -2.106 11.851 -3.002 1.00 0.00 C ATOM 271 O THR A 19 -2.028 10.702 -3.435 1.00 0.00 O ATOM 272 CB THR A 19 -1.721 13.912 -4.356 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.361 15.046 -4.926 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.882 13.208 -5.425 1.00 0.00 C ATOM 0 H THR A 19 -3.568 14.677 -2.925 1.00 0.00 H new ATOM 0 HA THR A 19 -3.313 12.491 -4.649 1.00 0.00 H new ATOM 0 HB THR A 19 -1.072 14.231 -3.541 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.684 15.665 -5.271 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.129 13.897 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.390 12.339 -4.988 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.529 12.886 -6.241 1.00 0.00 H new ATOM 282 N LEU A 20 -1.626 12.214 -1.818 1.00 0.00 N ATOM 283 CA LEU A 20 -0.961 11.251 -0.950 1.00 0.00 C ATOM 284 C LEU A 20 -1.929 10.152 -0.532 1.00 0.00 C ATOM 285 O LEU A 20 -1.566 8.975 -0.495 1.00 0.00 O ATOM 286 CB LEU A 20 -0.419 11.957 0.292 1.00 0.00 C ATOM 287 CG LEU A 20 1.021 12.409 0.038 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.064 13.331 -1.182 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.537 13.168 1.263 1.00 0.00 C ATOM 0 H LEU A 20 -1.684 13.160 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.135 10.801 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.043 12.817 0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.454 11.285 1.149 1.00 0.00 H new ATOM 0 HG LEU A 20 1.647 11.536 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.091 13.651 -1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.694 12.795 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.438 14.205 -1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.563 13.491 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.908 14.040 1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.509 12.514 2.135 1.00 0.00 H new ATOM 301 N SER A 21 -3.160 10.541 -0.215 1.00 0.00 N ATOM 302 CA SER A 21 -4.165 9.573 0.203 1.00 0.00 C ATOM 303 C SER A 21 -4.475 8.604 -0.933 1.00 0.00 C ATOM 304 O SER A 21 -4.388 7.388 -0.766 1.00 0.00 O ATOM 305 CB SER A 21 -5.444 10.299 0.620 1.00 0.00 C ATOM 306 OG SER A 21 -6.564 9.462 0.364 1.00 0.00 O ATOM 0 H SER A 21 -3.482 11.508 -0.239 1.00 0.00 H new ATOM 0 HA SER A 21 -3.774 9.010 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.402 10.556 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.541 11.234 0.069 1.00 0.00 H new ATOM 0 HG SER A 21 -7.386 9.924 0.632 1.00 0.00 H new ATOM 312 N LEU A 22 -4.828 9.150 -2.090 1.00 0.00 N ATOM 313 CA LEU A 22 -5.144 8.323 -3.248 1.00 0.00 C ATOM 314 C LEU A 22 -3.986 7.384 -3.566 1.00 0.00 C ATOM 315 O LEU A 22 -4.194 6.227 -3.928 1.00 0.00 O ATOM 316 CB LEU A 22 -5.434 9.210 -4.459 1.00 0.00 C ATOM 317 CG LEU A 22 -6.923 9.134 -4.807 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.752 9.628 -3.621 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.205 10.013 -6.027 1.00 0.00 C ATOM 0 H LEU A 22 -4.902 10.154 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.027 7.727 -3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.153 10.241 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.834 8.888 -5.310 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.191 8.102 -5.031 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.812 9.573 -3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.551 9.003 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.485 10.660 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.265 9.960 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.936 11.045 -5.802 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.615 9.661 -6.873 1.00 0.00 H new ATOM 331 N ILE A 23 -2.763 7.887 -3.430 1.00 0.00 N ATOM 332 CA ILE A 23 -1.586 7.076 -3.709 1.00 0.00 C ATOM 333 C ILE A 23 -1.525 5.875 -2.770 1.00 0.00 C ATOM 334 O ILE A 23 -1.551 4.730 -3.218 1.00 0.00 O ATOM 335 CB ILE A 23 -0.322 7.927 -3.551 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.014 8.627 -4.876 1.00 0.00 C ATOM 337 CG2 ILE A 23 0.864 7.039 -3.162 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.843 9.866 -4.609 1.00 0.00 C ATOM 0 H ILE A 23 -2.563 8.842 -3.132 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.650 6.710 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.487 8.668 -2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.510 7.946 -5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.941 8.913 -5.373 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.758 7.653 -3.052 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.649 6.538 -2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.030 6.293 -3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.063 10.366 -5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.302 10.549 -3.954 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.775 9.567 -4.130 1.00 0.00 H new ATOM 350 N LEU A 24 -1.434 6.149 -1.471 1.00 0.00 N ATOM 351 CA LEU A 24 -1.359 5.088 -0.473 1.00 0.00 C ATOM 352 C LEU A 24 -2.528 4.126 -0.619 1.00 0.00 C ATOM 353 O LEU A 24 -2.430 2.955 -0.253 1.00 0.00 O ATOM 354 CB LEU A 24 -1.362 5.704 0.931 1.00 0.00 C ATOM 355 CG LEU A 24 0.082 5.872 1.423 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.103 6.713 2.702 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.699 4.498 1.714 1.00 0.00 C ATOM 0 H LEU A 24 -1.411 7.094 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.435 4.530 -0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.866 6.670 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.919 5.066 1.618 1.00 0.00 H new ATOM 0 HG LEU A 24 0.660 6.374 0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.131 6.828 3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.324 7.695 2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.484 6.216 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.724 4.626 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.115 3.992 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.698 3.898 0.804 1.00 0.00 H new ATOM 369 N VAL A 25 -3.628 4.619 -1.159 1.00 0.00 N ATOM 370 CA VAL A 25 -4.804 3.784 -1.350 1.00 0.00 C ATOM 371 C VAL A 25 -4.635 2.889 -2.575 1.00 0.00 C ATOM 372 O VAL A 25 -4.827 1.675 -2.501 1.00 0.00 O ATOM 373 CB VAL A 25 -6.048 4.657 -1.514 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.241 3.773 -1.877 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.335 5.382 -0.198 1.00 0.00 C ATOM 0 H VAL A 25 -3.733 5.584 -1.471 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.923 3.152 -0.470 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.881 5.388 -2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.130 4.392 -1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.036 3.251 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.409 3.044 -1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.222 6.005 -0.312 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.505 4.650 0.591 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.483 6.008 0.066 1.00 0.00 H new ATOM 385 N LEU A 26 -4.282 3.498 -3.704 1.00 0.00 N ATOM 386 CA LEU A 26 -4.095 2.752 -4.942 1.00 0.00 C ATOM 387 C LEU A 26 -3.046 1.659 -4.774 1.00 0.00 C ATOM 388 O LEU A 26 -3.297 0.494 -5.083 1.00 0.00 O ATOM 389 CB LEU A 26 -3.664 3.710 -6.055 1.00 0.00 C ATOM 390 CG LEU A 26 -4.678 3.650 -7.200 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.284 4.653 -8.285 1.00 0.00 C ATOM 392 CD2 LEU A 26 -4.700 2.238 -7.794 1.00 0.00 C ATOM 0 H LEU A 26 -4.121 4.502 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.041 2.279 -5.203 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.596 4.727 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.672 3.440 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.668 3.898 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.006 4.610 -9.100 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.272 5.658 -7.864 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.293 4.407 -8.665 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.423 2.197 -8.609 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.710 1.988 -8.174 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.983 1.523 -7.022 1.00 0.00 H new ATOM 404 N ILE A 27 -1.868 2.044 -4.297 1.00 0.00 N ATOM 405 CA ILE A 27 -0.783 1.087 -4.100 1.00 0.00 C ATOM 406 C ILE A 27 -1.181 0.015 -3.092 1.00 0.00 C ATOM 407 O ILE A 27 -0.979 -1.176 -3.331 1.00 0.00 O ATOM 408 CB ILE A 27 0.483 1.805 -3.620 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.184 2.599 -2.343 1.00 0.00 C ATOM 410 CG2 ILE A 27 0.959 2.772 -4.705 1.00 0.00 C ATOM 411 CD1 ILE A 27 0.712 1.847 -1.119 1.00 0.00 C ATOM 0 H ILE A 27 -1.639 3.004 -4.041 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.580 0.607 -5.057 1.00 0.00 H new ATOM 0 HB ILE A 27 1.255 1.064 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.647 3.584 -2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.890 2.757 -2.247 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.860 3.284 -4.366 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.179 2.216 -5.617 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.178 3.506 -4.907 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.494 2.420 -0.218 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.229 0.872 -1.055 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.790 1.712 -1.212 1.00 0.00 H new ATOM 423 N SER A 28 -1.743 0.440 -1.964 1.00 0.00 N ATOM 424 CA SER A 28 -2.161 -0.503 -0.934 1.00 0.00 C ATOM 425 C SER A 28 -3.122 -1.539 -1.506 1.00 0.00 C ATOM 426 O SER A 28 -3.025 -2.727 -1.198 1.00 0.00 O ATOM 427 CB SER A 28 -2.841 0.244 0.213 1.00 0.00 C ATOM 428 OG SER A 28 -3.869 1.070 -0.316 1.00 0.00 O ATOM 0 H SER A 28 -1.918 1.420 -1.742 1.00 0.00 H new ATOM 0 HA SER A 28 -1.274 -1.016 -0.561 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.259 -0.465 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.112 0.849 0.752 1.00 0.00 H new ATOM 0 HG SER A 28 -3.481 1.913 -0.631 1.00 0.00 H new ATOM 434 N LEU A 29 -4.052 -1.080 -2.333 1.00 0.00 N ATOM 435 CA LEU A 29 -5.034 -1.975 -2.937 1.00 0.00 C ATOM 436 C LEU A 29 -4.350 -2.989 -3.849 1.00 0.00 C ATOM 437 O LEU A 29 -4.637 -4.184 -3.787 1.00 0.00 O ATOM 438 CB LEU A 29 -6.054 -1.169 -3.745 1.00 0.00 C ATOM 439 CG LEU A 29 -7.386 -1.924 -3.800 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.290 -1.440 -2.665 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.068 -1.657 -5.142 1.00 0.00 C ATOM 0 H LEU A 29 -4.148 -0.100 -2.601 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.545 -2.509 -2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.199 -0.189 -3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.680 -0.999 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.204 -2.993 -3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.239 -1.976 -2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.804 -1.628 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.472 -0.371 -2.776 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.016 -2.194 -5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.252 -0.588 -5.250 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.423 -1.998 -5.952 1.00 0.00 H new ATOM 453 N LEU A 30 -3.448 -2.503 -4.694 1.00 0.00 N ATOM 454 CA LEU A 30 -2.732 -3.379 -5.615 1.00 0.00 C ATOM 455 C LEU A 30 -1.886 -4.385 -4.848 1.00 0.00 C ATOM 456 O LEU A 30 -1.875 -5.571 -5.169 1.00 0.00 O ATOM 457 CB LEU A 30 -1.834 -2.547 -6.535 1.00 0.00 C ATOM 458 CG LEU A 30 -1.083 -3.474 -7.492 1.00 0.00 C ATOM 459 CD1 LEU A 30 -1.144 -2.908 -8.913 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.379 -3.582 -7.053 1.00 0.00 C ATOM 0 H LEU A 30 -3.196 -1.517 -4.761 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.463 -3.921 -6.215 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.435 -1.834 -7.100 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.126 -1.968 -5.942 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.546 -4.461 -7.475 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.608 -3.571 -9.592 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.184 -2.829 -9.229 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.683 -1.920 -8.931 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.916 -4.242 -7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.838 -2.593 -7.069 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.426 -3.987 -6.042 1.00 0.00 H new ATOM 472 N LEU A 31 -1.181 -3.907 -3.831 1.00 0.00 N ATOM 473 CA LEU A 31 -0.336 -4.778 -3.028 1.00 0.00 C ATOM 474 C LEU A 31 -1.156 -5.921 -2.439 1.00 0.00 C ATOM 475 O LEU A 31 -0.730 -7.077 -2.460 1.00 0.00 O ATOM 476 CB LEU A 31 0.321 -3.972 -1.905 1.00 0.00 C ATOM 477 CG LEU A 31 1.056 -4.921 -0.952 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.384 -4.294 -0.528 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.203 -5.184 0.296 1.00 0.00 C ATOM 0 H LEU A 31 -1.178 -2.928 -3.545 1.00 0.00 H new ATOM 0 HA LEU A 31 0.439 -5.201 -3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.020 -3.248 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.435 -3.406 -1.360 1.00 0.00 H new ATOM 0 HG LEU A 31 1.239 -5.864 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.906 -4.970 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.000 -4.117 -1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.194 -3.348 -0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.736 -5.859 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.010 -4.242 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.743 -5.637 0.001 1.00 0.00 H new ATOM 491 N THR A 32 -2.331 -5.591 -1.913 1.00 0.00 N ATOM 492 CA THR A 32 -3.199 -6.599 -1.320 1.00 0.00 C ATOM 493 C THR A 32 -3.646 -7.605 -2.371 1.00 0.00 C ATOM 494 O THR A 32 -3.608 -8.810 -2.143 1.00 0.00 O ATOM 495 CB THR A 32 -4.427 -5.931 -0.697 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.034 -5.211 0.462 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.452 -6.999 -0.313 1.00 0.00 C ATOM 0 H THR A 32 -2.701 -4.641 -1.886 1.00 0.00 H new ATOM 0 HA THR A 32 -2.638 -7.123 -0.546 1.00 0.00 H new ATOM 0 HB THR A 32 -4.873 -5.246 -1.418 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.661 -4.344 0.198 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.326 -6.522 0.131 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.753 -7.551 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.009 -7.686 0.408 1.00 0.00 H new ATOM 505 N VAL A 33 -4.072 -7.105 -3.525 1.00 0.00 N ATOM 506 CA VAL A 33 -4.527 -7.977 -4.602 1.00 0.00 C ATOM 507 C VAL A 33 -3.463 -9.011 -4.949 1.00 0.00 C ATOM 508 O VAL A 33 -3.761 -10.195 -5.110 1.00 0.00 O ATOM 509 CB VAL A 33 -4.857 -7.142 -5.842 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.162 -8.069 -7.021 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.080 -6.271 -5.552 1.00 0.00 C ATOM 0 H VAL A 33 -4.112 -6.108 -3.739 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.422 -8.500 -4.265 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.005 -6.510 -6.091 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.397 -7.472 -7.902 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.293 -8.694 -7.227 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.014 -8.703 -6.775 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.319 -5.674 -6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.929 -6.907 -5.304 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.865 -5.609 -4.713 1.00 0.00 H new ATOM 521 N LEU A 34 -2.223 -8.557 -5.074 1.00 0.00 N ATOM 522 CA LEU A 34 -1.122 -9.452 -5.413 1.00 0.00 C ATOM 523 C LEU A 34 -0.966 -10.548 -4.369 1.00 0.00 C ATOM 524 O LEU A 34 -0.903 -11.732 -4.701 1.00 0.00 O ATOM 525 CB LEU A 34 0.169 -8.652 -5.477 1.00 0.00 C ATOM 526 CG LEU A 34 0.494 -8.279 -6.933 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.842 -9.538 -7.740 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.714 -7.594 -7.572 1.00 0.00 C ATOM 0 H LEU A 34 -1.954 -7.581 -4.947 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.339 -9.913 -6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.075 -7.748 -4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.987 -9.234 -5.052 1.00 0.00 H new ATOM 0 HG LEU A 34 1.348 -7.602 -6.937 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.070 -9.259 -8.769 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.709 -10.027 -7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.006 -10.223 -7.729 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.480 -7.331 -8.604 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.568 -8.272 -7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.957 -6.690 -7.014 1.00 0.00 H new ATOM 540 N ALA A 35 -0.902 -10.145 -3.107 1.00 0.00 N ATOM 541 CA ALA A 35 -0.755 -11.104 -2.022 1.00 0.00 C ATOM 542 C ALA A 35 -1.953 -12.037 -1.998 1.00 0.00 C ATOM 543 O ALA A 35 -1.841 -13.202 -1.621 1.00 0.00 O ATOM 544 CB ALA A 35 -0.640 -10.374 -0.682 1.00 0.00 C ATOM 0 H ALA A 35 -0.949 -9.170 -2.812 1.00 0.00 H new ATOM 0 HA ALA A 35 0.153 -11.685 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.531 -11.103 0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.231 -9.718 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.538 -9.780 -0.513 1.00 0.00 H new ATOM 550 N LEU A 36 -3.102 -11.507 -2.397 1.00 0.00 N ATOM 551 CA LEU A 36 -4.331 -12.298 -2.410 1.00 0.00 C ATOM 552 C LEU A 36 -4.256 -13.394 -3.466 1.00 0.00 C ATOM 553 O LEU A 36 -4.574 -14.552 -3.192 1.00 0.00 O ATOM 554 CB LEU A 36 -5.541 -11.400 -2.685 1.00 0.00 C ATOM 555 CG LEU A 36 -6.499 -11.442 -1.488 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.626 -10.427 -1.693 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.102 -12.846 -1.354 1.00 0.00 C ATOM 0 H LEU A 36 -3.211 -10.543 -2.713 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.445 -12.761 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.213 -10.376 -2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.055 -11.733 -3.587 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.946 -11.196 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.305 -10.460 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.203 -9.426 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.174 -10.671 -2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.782 -12.870 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.650 -13.095 -2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.303 -13.572 -1.202 1.00 0.00 H new ATOM 569 N LEU A 37 -3.836 -13.024 -4.669 1.00 0.00 N ATOM 570 CA LEU A 37 -3.725 -13.987 -5.757 1.00 0.00 C ATOM 571 C LEU A 37 -2.615 -14.995 -5.469 1.00 0.00 C ATOM 572 O LEU A 37 -2.786 -16.196 -5.672 1.00 0.00 O ATOM 573 CB LEU A 37 -3.428 -13.257 -7.069 1.00 0.00 C ATOM 574 CG LEU A 37 -4.740 -12.918 -7.780 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.527 -11.709 -8.693 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.189 -14.116 -8.621 1.00 0.00 C ATOM 0 H LEU A 37 -3.568 -12.071 -4.915 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.671 -14.522 -5.844 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.865 -12.345 -6.869 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.806 -13.881 -7.711 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.505 -12.686 -7.039 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.461 -11.467 -9.200 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.206 -10.855 -8.097 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.762 -11.943 -9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.124 -13.875 -9.128 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.424 -14.348 -9.362 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.340 -14.979 -7.973 1.00 0.00 H new ATOM 588 N SER A 38 -1.480 -14.496 -4.997 1.00 0.00 N ATOM 589 CA SER A 38 -0.350 -15.362 -4.687 1.00 0.00 C ATOM 590 C SER A 38 -0.740 -16.394 -3.632 1.00 0.00 C ATOM 591 O SER A 38 -0.419 -17.576 -3.758 1.00 0.00 O ATOM 592 CB SER A 38 0.826 -14.527 -4.179 1.00 0.00 C ATOM 593 OG SER A 38 1.625 -14.124 -5.282 1.00 0.00 O ATOM 0 H SER A 38 -1.318 -13.504 -4.822 1.00 0.00 H new ATOM 0 HA SER A 38 -0.056 -15.884 -5.598 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.461 -13.652 -3.641 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.423 -15.108 -3.476 1.00 0.00 H new ATOM 0 HG SER A 38 2.379 -13.587 -4.961 1.00 0.00 H new ATOM 599 N HIS A 39 -1.436 -15.941 -2.596 1.00 0.00 N ATOM 600 CA HIS A 39 -1.865 -16.837 -1.528 1.00 0.00 C ATOM 601 C HIS A 39 -2.861 -17.864 -2.057 1.00 0.00 C ATOM 602 O HIS A 39 -2.728 -19.061 -1.800 1.00 0.00 O ATOM 603 CB HIS A 39 -2.512 -16.030 -0.400 1.00 0.00 C ATOM 604 CG HIS A 39 -1.439 -15.379 0.431 1.00 0.00 C ATOM 605 ND1 HIS A 39 -0.312 -14.673 0.087 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -1.457 -15.412 1.815 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 0.359 -14.274 1.238 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -0.372 -14.745 2.252 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.714 -14.967 -2.473 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.990 -17.361 -1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.175 -15.271 -0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.124 -16.682 0.223 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -0.013 -14.472 -0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.206 -15.887 2.432 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.275 -13.705 1.299 1.00 0.00 H new ATOM 616 N ARG A 40 -3.856 -17.387 -2.798 1.00 0.00 N ATOM 617 CA ARG A 40 -4.869 -18.271 -3.360 1.00 0.00 C ATOM 618 C ARG A 40 -4.222 -19.330 -4.247 1.00 0.00 C ATOM 619 O ARG A 40 -4.665 -20.479 -4.281 1.00 0.00 O ATOM 620 CB ARG A 40 -5.874 -17.459 -4.179 1.00 0.00 C ATOM 621 CG ARG A 40 -6.668 -18.399 -5.088 1.00 0.00 C ATOM 622 CD ARG A 40 -8.000 -17.745 -5.460 1.00 0.00 C ATOM 623 NE ARG A 40 -7.766 -16.478 -6.143 1.00 0.00 N ATOM 624 CZ ARG A 40 -8.758 -15.617 -6.353 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.965 -15.902 -5.949 1.00 0.00 N ATOM 626 NH2 ARG A 40 -8.523 -14.489 -6.966 1.00 0.00 N ATOM 0 H ARG A 40 -3.982 -16.400 -3.022 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.387 -18.768 -2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.550 -16.921 -3.515 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.353 -16.712 -4.777 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.095 -18.621 -5.989 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.845 -19.348 -4.582 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.574 -18.412 -6.103 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.595 -17.578 -4.562 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.826 -16.248 -6.465 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.148 -16.785 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.726 -15.242 -6.110 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.579 -14.268 -7.284 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.283 -13.828 -7.127 1.00 0.00 H new ATOM 640 N ARG A 41 -3.176 -18.934 -4.963 1.00 0.00 N ATOM 641 CA ARG A 41 -2.479 -19.859 -5.850 1.00 0.00 C ATOM 642 C ARG A 41 -1.787 -20.954 -5.045 1.00 0.00 C ATOM 643 O ARG A 41 -1.858 -22.132 -5.398 1.00 0.00 O ATOM 644 CB ARG A 41 -1.444 -19.102 -6.684 1.00 0.00 C ATOM 645 CG ARG A 41 -2.104 -18.561 -7.954 1.00 0.00 C ATOM 646 CD ARG A 41 -2.038 -19.618 -9.057 1.00 0.00 C ATOM 647 NE ARG A 41 -0.682 -19.715 -9.586 1.00 0.00 N ATOM 648 CZ ARG A 41 -0.446 -20.263 -10.771 1.00 0.00 C ATOM 649 NH1 ARG A 41 -1.435 -20.727 -11.485 1.00 0.00 N ATOM 650 NH2 ARG A 41 0.775 -20.339 -11.225 1.00 0.00 N ATOM 0 H ARG A 41 -2.794 -17.988 -4.948 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.211 -20.320 -6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.024 -18.281 -6.103 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.618 -19.764 -6.945 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.142 -18.296 -7.752 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.600 -17.651 -8.278 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.352 -20.585 -8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.731 -19.361 -9.858 1.00 0.00 H new ATOM 0 HE ARG A 41 0.098 -19.355 -9.036 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.390 -20.668 -11.132 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.253 -21.148 -12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.549 -19.977 -10.669 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.955 -20.761 -12.136 1.00 0.00 H new ATOM 664 N THR A 42 -1.120 -20.562 -3.967 1.00 0.00 N ATOM 665 CA THR A 42 -0.420 -21.523 -3.123 1.00 0.00 C ATOM 666 C THR A 42 -1.394 -22.569 -2.586 1.00 0.00 C ATOM 667 O THR A 42 -1.068 -23.752 -2.502 1.00 0.00 O ATOM 668 CB THR A 42 0.252 -20.800 -1.954 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.320 -19.507 -1.809 1.00 0.00 O ATOM 670 CG2 THR A 42 1.752 -20.669 -2.226 1.00 0.00 C ATOM 0 H THR A 42 -1.049 -19.593 -3.658 1.00 0.00 H new ATOM 0 HA THR A 42 0.340 -22.023 -3.724 1.00 0.00 H new ATOM 0 HB THR A 42 0.101 -21.370 -1.038 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.220 -19.588 -1.429 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.229 -20.154 -1.392 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.190 -21.661 -2.338 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.907 -20.099 -3.142 1.00 0.00 H new ATOM 678 N LEU A 43 -2.591 -22.122 -2.223 1.00 0.00 N ATOM 679 CA LEU A 43 -3.603 -23.029 -1.693 1.00 0.00 C ATOM 680 C LEU A 43 -4.044 -24.031 -2.755 1.00 0.00 C ATOM 681 O LEU A 43 -4.142 -25.229 -2.489 1.00 0.00 O ATOM 682 CB LEU A 43 -4.815 -22.231 -1.208 1.00 0.00 C ATOM 683 CG LEU A 43 -5.095 -22.564 0.258 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.276 -21.731 0.755 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.429 -24.053 0.392 1.00 0.00 C ATOM 0 H LEU A 43 -2.883 -21.147 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.167 -23.576 -0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.628 -21.163 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.687 -22.468 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.212 -22.335 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.475 -21.969 1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.038 -20.671 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.159 -21.958 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.628 -24.289 1.437 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.311 -24.283 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.586 -24.648 0.040 1.00 0.00 H new