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 87:sc= 1.18 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -0.138 USER MOD Single : A 39 HIS :FLIP no HD1:sc= -0.343 F(o=-1.4,f=-0.34) USER MOD Single : A 42 THR OG1 : rot 77:sc= 0.684 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -4.055 18.382 -2.692 1.00 0.00 N ATOM 212 CA LEU A 16 -2.724 17.841 -2.440 1.00 0.00 C ATOM 213 C LEU A 16 -2.808 16.585 -1.578 1.00 0.00 C ATOM 214 O LEU A 16 -2.274 15.537 -1.941 1.00 0.00 O ATOM 215 CB LEU A 16 -1.861 18.889 -1.734 1.00 0.00 C ATOM 216 CG LEU A 16 -0.925 19.548 -2.748 1.00 0.00 C ATOM 217 CD1 LEU A 16 0.093 18.520 -3.252 1.00 0.00 C ATOM 218 CD2 LEU A 16 -1.742 20.079 -3.927 1.00 0.00 C ATOM 0 HA LEU A 16 -2.272 17.580 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.495 19.642 -1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.281 18.421 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.398 20.374 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.759 18.992 -3.975 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.677 18.144 -2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.432 17.692 -3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.075 20.549 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.271 19.254 -4.404 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.463 20.813 -3.568 1.00 0.00 H new ATOM 230 N ILE A 17 -3.483 16.700 -0.439 1.00 0.00 N ATOM 231 CA ILE A 17 -3.628 15.567 0.464 1.00 0.00 C ATOM 232 C ILE A 17 -4.318 14.403 -0.239 1.00 0.00 C ATOM 233 O ILE A 17 -3.942 13.245 -0.057 1.00 0.00 O ATOM 234 CB ILE A 17 -4.450 15.979 1.690 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.701 17.070 2.460 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.663 14.764 2.596 1.00 0.00 C ATOM 237 CD1 ILE A 17 -2.735 16.426 3.458 1.00 0.00 C ATOM 0 H ILE A 17 -3.934 17.558 -0.122 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.634 15.250 0.778 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.418 16.362 1.368 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.152 17.706 1.766 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.410 17.709 2.986 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.248 15.058 3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.197 13.989 2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.697 14.378 2.921 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.203 17.205 4.004 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.295 15.808 4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.018 15.805 2.921 1.00 0.00 H new ATOM 249 N LEU A 18 -5.327 14.718 -1.044 1.00 0.00 N ATOM 250 CA LEU A 18 -6.063 13.689 -1.770 1.00 0.00 C ATOM 251 C LEU A 18 -5.133 12.907 -2.688 1.00 0.00 C ATOM 252 O LEU A 18 -5.198 11.681 -2.755 1.00 0.00 O ATOM 253 CB LEU A 18 -7.183 14.329 -2.594 1.00 0.00 C ATOM 254 CG LEU A 18 -8.537 14.007 -1.959 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.620 14.871 -2.603 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.864 12.529 -2.182 1.00 0.00 C ATOM 0 H LEU A 18 -5.652 15.670 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.496 13.001 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.041 15.409 -2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.153 13.957 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.496 14.214 -0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.585 14.642 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.387 15.924 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.662 14.664 -3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.829 12.298 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.905 12.323 -3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.091 11.912 -1.723 1.00 0.00 H new ATOM 268 N THR A 19 -4.268 13.627 -3.396 1.00 0.00 N ATOM 269 CA THR A 19 -3.326 12.990 -4.310 1.00 0.00 C ATOM 270 C THR A 19 -2.433 12.007 -3.561 1.00 0.00 C ATOM 271 O THR A 19 -2.266 10.862 -3.980 1.00 0.00 O ATOM 272 CB THR A 19 -2.463 14.052 -4.993 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.660 15.305 -4.352 1.00 0.00 O ATOM 274 CG2 THR A 19 -2.854 14.163 -6.466 1.00 0.00 C ATOM 0 H THR A 19 -4.200 14.644 -3.355 1.00 0.00 H new ATOM 0 HA THR A 19 -3.893 12.444 -5.064 1.00 0.00 H new ATOM 0 HB THR A 19 -1.413 13.767 -4.920 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.044 15.385 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.237 14.920 -6.950 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.700 13.202 -6.957 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.904 14.446 -6.543 1.00 0.00 H new ATOM 282 N LEU A 20 -1.863 12.462 -2.450 1.00 0.00 N ATOM 283 CA LEU A 20 -0.988 11.613 -1.650 1.00 0.00 C ATOM 284 C LEU A 20 -1.769 10.434 -1.074 1.00 0.00 C ATOM 285 O LEU A 20 -1.275 9.306 -1.045 1.00 0.00 O ATOM 286 CB LEU A 20 -0.372 12.425 -0.509 1.00 0.00 C ATOM 287 CG LEU A 20 0.554 13.495 -1.088 1.00 0.00 C ATOM 288 CD1 LEU A 20 0.552 14.722 -0.174 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.977 12.937 -1.188 1.00 0.00 C ATOM 0 H LEU A 20 -1.990 13.406 -2.085 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.195 11.232 -2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.158 12.892 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.186 11.769 0.159 1.00 0.00 H new ATOM 0 HG LEU A 20 0.203 13.780 -2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.212 15.485 -0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.460 15.120 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.903 14.437 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.638 13.699 -1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.327 12.652 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.980 12.063 -1.839 1.00 0.00 H new ATOM 301 N SER A 21 -2.985 10.704 -0.614 1.00 0.00 N ATOM 302 CA SER A 21 -3.824 9.658 -0.039 1.00 0.00 C ATOM 303 C SER A 21 -4.159 8.603 -1.088 1.00 0.00 C ATOM 304 O SER A 21 -4.001 7.406 -0.850 1.00 0.00 O ATOM 305 CB SER A 21 -5.116 10.267 0.506 1.00 0.00 C ATOM 306 OG SER A 21 -6.095 9.245 0.640 1.00 0.00 O ATOM 0 H SER A 21 -3.410 11.631 -0.627 1.00 0.00 H new ATOM 0 HA SER A 21 -3.275 9.183 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.931 10.738 1.471 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.476 11.046 -0.166 1.00 0.00 H new ATOM 0 HG SER A 21 -6.925 9.631 0.991 1.00 0.00 H new ATOM 312 N LEU A 22 -4.622 9.056 -2.249 1.00 0.00 N ATOM 313 CA LEU A 22 -4.975 8.140 -3.328 1.00 0.00 C ATOM 314 C LEU A 22 -3.800 7.226 -3.661 1.00 0.00 C ATOM 315 O LEU A 22 -3.984 6.040 -3.935 1.00 0.00 O ATOM 316 CB LEU A 22 -5.377 8.932 -4.574 1.00 0.00 C ATOM 317 CG LEU A 22 -6.847 8.661 -4.900 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.725 9.137 -3.739 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.234 9.415 -6.172 1.00 0.00 C ATOM 0 H LEU A 22 -4.761 10.043 -2.466 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.815 7.528 -3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.221 9.998 -4.406 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.748 8.647 -5.417 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.993 7.592 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.772 8.944 -3.972 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.450 8.600 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.579 10.206 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.281 9.222 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.087 10.484 -6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.610 9.077 -6.999 1.00 0.00 H new ATOM 331 N ILE A 23 -2.596 7.786 -3.635 1.00 0.00 N ATOM 332 CA ILE A 23 -1.400 7.010 -3.938 1.00 0.00 C ATOM 333 C ILE A 23 -1.256 5.847 -2.958 1.00 0.00 C ATOM 334 O ILE A 23 -1.220 4.685 -3.363 1.00 0.00 O ATOM 335 CB ILE A 23 -0.161 7.907 -3.857 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.045 8.610 -5.201 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.068 7.055 -3.535 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.110 9.699 -5.050 1.00 0.00 C ATOM 0 H ILE A 23 -2.423 8.766 -3.409 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.492 6.611 -4.948 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.302 8.651 -3.073 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.353 7.888 -5.958 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.893 9.049 -5.542 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.949 7.694 -3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.922 6.552 -2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.210 6.311 -4.319 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.257 10.200 -6.007 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.784 10.426 -4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.049 9.248 -4.729 1.00 0.00 H new ATOM 350 N LEU A 24 -1.158 6.173 -1.675 1.00 0.00 N ATOM 351 CA LEU A 24 -1.011 5.147 -0.649 1.00 0.00 C ATOM 352 C LEU A 24 -2.186 4.178 -0.682 1.00 0.00 C ATOM 353 O LEU A 24 -2.043 3.001 -0.354 1.00 0.00 O ATOM 354 CB LEU A 24 -0.923 5.799 0.734 1.00 0.00 C ATOM 355 CG LEU A 24 -0.812 4.715 1.806 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.266 5.105 2.819 1.00 0.00 C ATOM 357 CD2 LEU A 24 -2.156 4.571 2.524 1.00 0.00 C ATOM 0 H LEU A 24 -1.177 7.130 -1.322 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.094 4.592 -0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.058 6.461 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.805 6.414 0.914 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.544 3.768 1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.344 4.331 3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.224 5.210 2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.001 6.052 3.288 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.079 3.798 3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.422 5.519 2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.925 4.293 1.804 1.00 0.00 H new ATOM 369 N VAL A 25 -3.349 4.682 -1.079 1.00 0.00 N ATOM 370 CA VAL A 25 -4.547 3.851 -1.151 1.00 0.00 C ATOM 371 C VAL A 25 -4.425 2.830 -2.276 1.00 0.00 C ATOM 372 O VAL A 25 -4.620 1.633 -2.063 1.00 0.00 O ATOM 373 CB VAL A 25 -5.778 4.729 -1.385 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.003 3.840 -1.606 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.009 5.620 -0.162 1.00 0.00 C ATOM 0 H VAL A 25 -3.489 5.654 -1.354 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.655 3.319 -0.206 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.618 5.353 -2.264 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.881 4.465 -1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.839 3.205 -2.476 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.163 3.216 -0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.886 6.246 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.170 4.996 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.136 6.253 -0.003 1.00 0.00 H new ATOM 385 N LEU A 26 -4.099 3.309 -3.471 1.00 0.00 N ATOM 386 CA LEU A 26 -3.952 2.428 -4.624 1.00 0.00 C ATOM 387 C LEU A 26 -2.769 1.485 -4.427 1.00 0.00 C ATOM 388 O LEU A 26 -2.839 0.306 -4.775 1.00 0.00 O ATOM 389 CB LEU A 26 -3.743 3.256 -5.891 1.00 0.00 C ATOM 390 CG LEU A 26 -5.100 3.670 -6.461 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.951 4.976 -7.242 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.616 2.574 -7.397 1.00 0.00 C ATOM 0 H LEU A 26 -3.932 4.296 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.862 1.836 -4.725 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.146 4.140 -5.666 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.188 2.677 -6.629 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.807 3.815 -5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.919 5.270 -7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.584 5.758 -6.577 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.244 4.833 -8.059 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.583 2.869 -7.804 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.908 2.429 -8.213 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.724 1.642 -6.842 1.00 0.00 H new ATOM 404 N ILE A 27 -1.684 2.011 -3.868 1.00 0.00 N ATOM 405 CA ILE A 27 -0.491 1.207 -3.629 1.00 0.00 C ATOM 406 C ILE A 27 -0.792 0.106 -2.613 1.00 0.00 C ATOM 407 O ILE A 27 -0.516 -1.069 -2.859 1.00 0.00 O ATOM 408 CB ILE A 27 0.641 2.092 -3.111 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.378 2.719 -4.296 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.619 1.247 -2.290 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.465 1.763 -4.793 1.00 0.00 C ATOM 0 H ILE A 27 -1.606 2.984 -3.574 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.185 0.748 -4.569 1.00 0.00 H new ATOM 0 HB ILE A 27 0.227 2.879 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.675 2.935 -5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.824 3.668 -3.998 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.426 1.880 -1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.094 0.800 -1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.034 0.459 -2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.987 2.213 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.175 1.569 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.008 0.825 -5.108 1.00 0.00 H new ATOM 423 N SER A 28 -1.340 0.498 -1.469 1.00 0.00 N ATOM 424 CA SER A 28 -1.668 -0.464 -0.422 1.00 0.00 C ATOM 425 C SER A 28 -2.623 -1.528 -0.956 1.00 0.00 C ATOM 426 O SER A 28 -2.472 -2.715 -0.662 1.00 0.00 O ATOM 427 CB SER A 28 -2.316 0.254 0.762 1.00 0.00 C ATOM 428 OG SER A 28 -2.567 -0.684 1.800 1.00 0.00 O ATOM 0 H SER A 28 -1.565 1.467 -1.243 1.00 0.00 H new ATOM 0 HA SER A 28 -0.747 -0.946 -0.095 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.662 1.047 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.247 0.726 0.450 1.00 0.00 H new ATOM 0 HG SER A 28 -2.981 -0.226 2.561 1.00 0.00 H new ATOM 434 N LEU A 29 -3.607 -1.097 -1.740 1.00 0.00 N ATOM 435 CA LEU A 29 -4.581 -2.022 -2.307 1.00 0.00 C ATOM 436 C LEU A 29 -3.893 -3.033 -3.216 1.00 0.00 C ATOM 437 O LEU A 29 -4.156 -4.233 -3.138 1.00 0.00 O ATOM 438 CB LEU A 29 -5.633 -1.249 -3.103 1.00 0.00 C ATOM 439 CG LEU A 29 -6.847 -2.145 -3.349 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.980 -1.741 -2.403 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.312 -1.983 -4.798 1.00 0.00 C ATOM 0 H LEU A 29 -3.750 -0.120 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.065 -2.557 -1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.933 -0.354 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.214 -0.917 -4.053 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.575 -3.185 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.846 -2.380 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.649 -1.853 -1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.253 -0.702 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.178 -2.621 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.584 -0.943 -4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.506 -2.269 -5.473 1.00 0.00 H new ATOM 453 N LEU A 30 -3.009 -2.542 -4.080 1.00 0.00 N ATOM 454 CA LEU A 30 -2.289 -3.414 -4.999 1.00 0.00 C ATOM 455 C LEU A 30 -1.539 -4.499 -4.233 1.00 0.00 C ATOM 456 O LEU A 30 -1.663 -5.684 -4.538 1.00 0.00 O ATOM 457 CB LEU A 30 -1.295 -2.594 -5.826 1.00 0.00 C ATOM 458 CG LEU A 30 -1.206 -3.174 -7.238 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.372 -2.652 -8.081 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.117 -2.746 -7.880 1.00 0.00 C ATOM 0 H LEU A 30 -2.776 -1.552 -4.162 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.013 -3.887 -5.662 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.613 -1.552 -5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.313 -2.608 -5.353 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.254 -4.262 -7.187 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.307 -3.066 -9.087 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.315 -2.953 -7.624 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.325 -1.564 -8.133 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.183 -3.158 -8.887 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.162 -1.658 -7.930 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.949 -3.117 -7.281 1.00 0.00 H new ATOM 472 N LEU A 31 -0.761 -4.085 -3.238 1.00 0.00 N ATOM 473 CA LEU A 31 0.004 -5.030 -2.436 1.00 0.00 C ATOM 474 C LEU A 31 -0.915 -6.078 -1.817 1.00 0.00 C ATOM 475 O LEU A 31 -0.585 -7.264 -1.784 1.00 0.00 O ATOM 476 CB LEU A 31 0.754 -4.288 -1.327 1.00 0.00 C ATOM 477 CG LEU A 31 2.118 -4.944 -1.106 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.855 -4.221 0.023 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.921 -6.412 -0.725 1.00 0.00 C ATOM 0 H LEU A 31 -0.645 -3.108 -2.970 1.00 0.00 H new ATOM 0 HA LEU A 31 0.720 -5.531 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.882 -3.240 -1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.174 -4.310 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 31 2.704 -4.880 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.827 -4.688 0.181 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.995 -3.174 -0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.269 -4.285 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.892 -6.880 -0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.335 -6.474 0.192 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.395 -6.929 -1.528 1.00 0.00 H new ATOM 491 N THR A 32 -2.067 -5.633 -1.328 1.00 0.00 N ATOM 492 CA THR A 32 -3.025 -6.542 -0.713 1.00 0.00 C ATOM 493 C THR A 32 -3.574 -7.524 -1.739 1.00 0.00 C ATOM 494 O THR A 32 -3.671 -8.721 -1.476 1.00 0.00 O ATOM 495 CB THR A 32 -4.179 -5.744 -0.096 1.00 0.00 C ATOM 496 OG1 THR A 32 -3.771 -5.212 1.157 1.00 0.00 O ATOM 497 CG2 THR A 32 -5.386 -6.664 0.105 1.00 0.00 C ATOM 0 H THR A 32 -2.358 -4.656 -1.345 1.00 0.00 H new ATOM 0 HA THR A 32 -2.512 -7.104 0.067 1.00 0.00 H new ATOM 0 HB THR A 32 -4.454 -4.927 -0.763 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.508 -4.700 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.207 -6.097 0.544 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.699 -7.069 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.113 -7.482 0.772 1.00 0.00 H new ATOM 505 N VAL A 33 -3.932 -7.008 -2.911 1.00 0.00 N ATOM 506 CA VAL A 33 -4.472 -7.851 -3.970 1.00 0.00 C ATOM 507 C VAL A 33 -3.471 -8.929 -4.366 1.00 0.00 C ATOM 508 O VAL A 33 -3.826 -10.101 -4.497 1.00 0.00 O ATOM 509 CB VAL A 33 -4.815 -6.996 -5.193 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.188 -7.905 -6.365 1.00 0.00 C ATOM 511 CG2 VAL A 33 -5.997 -6.083 -4.862 1.00 0.00 C ATOM 0 H VAL A 33 -3.859 -6.019 -3.149 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.375 -8.334 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.951 -6.390 -5.464 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.432 -7.295 -7.235 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.347 -8.556 -6.603 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.052 -8.512 -6.094 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.241 -5.474 -5.732 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.860 -6.690 -4.590 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.732 -5.433 -4.028 1.00 0.00 H new ATOM 521 N LEU A 34 -2.217 -8.523 -4.554 1.00 0.00 N ATOM 522 CA LEU A 34 -1.175 -9.469 -4.940 1.00 0.00 C ATOM 523 C LEU A 34 -1.025 -10.564 -3.891 1.00 0.00 C ATOM 524 O LEU A 34 -1.062 -11.752 -4.213 1.00 0.00 O ATOM 525 CB LEU A 34 0.158 -8.731 -5.096 1.00 0.00 C ATOM 526 CG LEU A 34 0.071 -7.759 -6.273 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.005 -6.573 -6.028 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.486 -8.477 -7.558 1.00 0.00 C ATOM 0 H LEU A 34 -1.902 -7.559 -4.447 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.459 -9.927 -5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.395 -8.189 -4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.964 -9.446 -5.260 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.953 -7.399 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.942 -5.881 -6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.710 -6.061 -5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.030 -6.931 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.424 -7.785 -8.398 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.510 -8.837 -7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.180 -9.322 -7.734 1.00 0.00 H new ATOM 540 N ALA A 35 -0.878 -10.163 -2.635 1.00 0.00 N ATOM 541 CA ALA A 35 -0.733 -11.117 -1.542 1.00 0.00 C ATOM 542 C ALA A 35 -1.950 -12.041 -1.484 1.00 0.00 C ATOM 543 O ALA A 35 -1.842 -13.201 -1.092 1.00 0.00 O ATOM 544 CB ALA A 35 -0.577 -10.382 -0.216 1.00 0.00 C ATOM 0 H ALA A 35 -0.856 -9.185 -2.347 1.00 0.00 H new ATOM 0 HA ALA A 35 0.160 -11.716 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.470 -11.107 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.308 -9.747 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.458 -9.766 -0.036 1.00 0.00 H new ATOM 550 N LEU A 36 -3.109 -11.504 -1.854 1.00 0.00 N ATOM 551 CA LEU A 36 -4.340 -12.285 -1.836 1.00 0.00 C ATOM 552 C LEU A 36 -4.333 -13.334 -2.940 1.00 0.00 C ATOM 553 O LEU A 36 -4.564 -14.517 -2.689 1.00 0.00 O ATOM 554 CB LEU A 36 -5.546 -11.360 -2.012 1.00 0.00 C ATOM 555 CG LEU A 36 -6.410 -11.398 -0.750 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.481 -10.308 -0.831 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.084 -12.768 -0.636 1.00 0.00 C ATOM 0 H LEU A 36 -3.221 -10.540 -2.167 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.408 -12.794 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.210 -10.341 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.133 -11.671 -2.876 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.783 -11.226 0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.097 -10.335 0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.002 -9.332 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.109 -10.479 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.700 -12.797 0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.711 -12.939 -1.511 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.322 -13.545 -0.578 1.00 0.00 H new ATOM 569 N LEU A 37 -4.065 -12.894 -4.165 1.00 0.00 N ATOM 570 CA LEU A 37 -4.031 -13.805 -5.304 1.00 0.00 C ATOM 571 C LEU A 37 -2.968 -14.879 -5.096 1.00 0.00 C ATOM 572 O LEU A 37 -3.164 -16.037 -5.467 1.00 0.00 O ATOM 573 CB LEU A 37 -3.729 -13.026 -6.585 1.00 0.00 C ATOM 574 CG LEU A 37 -4.789 -13.347 -7.640 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.502 -12.549 -8.913 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.752 -14.843 -7.959 1.00 0.00 C ATOM 0 H LEU A 37 -3.869 -11.919 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.005 -14.286 -5.393 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.719 -11.956 -6.378 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.739 -13.288 -6.958 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.774 -13.079 -7.258 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.258 -12.778 -9.664 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.526 -11.483 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.517 -12.816 -9.296 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.507 -15.074 -8.711 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.766 -15.109 -8.341 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.956 -15.413 -7.053 1.00 0.00 H new ATOM 588 N SER A 38 -1.847 -14.489 -4.499 1.00 0.00 N ATOM 589 CA SER A 38 -0.760 -15.431 -4.248 1.00 0.00 C ATOM 590 C SER A 38 -1.217 -16.529 -3.291 1.00 0.00 C ATOM 591 O SER A 38 -1.006 -17.714 -3.550 1.00 0.00 O ATOM 592 CB SER A 38 0.437 -14.696 -3.645 1.00 0.00 C ATOM 593 OG SER A 38 0.664 -15.172 -2.324 1.00 0.00 O ATOM 0 H SER A 38 -1.667 -13.536 -4.182 1.00 0.00 H new ATOM 0 HA SER A 38 -0.469 -15.885 -5.195 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.323 -14.856 -4.259 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.249 -13.622 -3.630 1.00 0.00 H new ATOM 0 HG SER A 38 1.432 -14.704 -1.935 1.00 0.00 H new ATOM 599 N HIS A 39 -1.849 -16.128 -2.194 1.00 0.00 N ATOM 600 CA HIS A 39 -2.332 -17.089 -1.208 1.00 0.00 C ATOM 601 C HIS A 39 -3.277 -18.093 -1.864 1.00 0.00 C ATOM 602 O HIS A 39 -3.201 -19.294 -1.601 1.00 0.00 O ATOM 603 CB HIS A 39 -3.068 -16.358 -0.084 1.00 0.00 C ATOM 604 CG HIS A 39 -3.629 -17.362 0.884 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.680 -18.241 0.788 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -3.093 -17.552 2.148 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -4.796 -18.964 1.971 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -3.816 -18.510 2.757 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.038 -15.152 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.476 -17.622 -0.795 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.386 -15.681 0.432 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.871 -15.748 -0.497 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.248 -17.026 2.568 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.523 -19.728 2.204 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.638 -18.848 3.703 1.00 0.00 H new ATOM 616 N ARG A 40 -4.164 -17.595 -2.719 1.00 0.00 N ATOM 617 CA ARG A 40 -5.117 -18.460 -3.407 1.00 0.00 C ATOM 618 C ARG A 40 -4.390 -19.425 -4.337 1.00 0.00 C ATOM 619 O ARG A 40 -4.743 -20.602 -4.425 1.00 0.00 O ATOM 620 CB ARG A 40 -6.100 -17.612 -4.214 1.00 0.00 C ATOM 621 CG ARG A 40 -7.143 -17.004 -3.274 1.00 0.00 C ATOM 622 CD ARG A 40 -8.106 -16.127 -4.077 1.00 0.00 C ATOM 623 NE ARG A 40 -9.299 -16.885 -4.435 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.196 -17.231 -3.516 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.016 -16.891 -2.270 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.256 -17.910 -3.862 1.00 0.00 N ATOM 0 H ARG A 40 -4.243 -16.605 -2.951 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.663 -19.037 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.566 -16.822 -4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.590 -18.225 -4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.694 -17.795 -2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.651 -16.411 -2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.385 -15.251 -3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.613 -15.764 -4.979 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.448 -17.155 -5.407 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.188 -16.360 -2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.703 -17.156 -1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.396 -18.175 -4.837 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.944 -18.175 -3.157 1.00 0.00 H new ATOM 640 N ARG A 41 -3.375 -18.920 -5.031 1.00 0.00 N ATOM 641 CA ARG A 41 -2.604 -19.747 -5.955 1.00 0.00 C ATOM 642 C ARG A 41 -1.898 -20.871 -5.202 1.00 0.00 C ATOM 643 O ARG A 41 -1.854 -22.010 -5.667 1.00 0.00 O ATOM 644 CB ARG A 41 -1.573 -18.890 -6.686 1.00 0.00 C ATOM 645 CG ARG A 41 -1.544 -19.277 -8.166 1.00 0.00 C ATOM 646 CD ARG A 41 -0.269 -18.735 -8.811 1.00 0.00 C ATOM 647 NE ARG A 41 -0.233 -17.281 -8.717 1.00 0.00 N ATOM 648 CZ ARG A 41 0.808 -16.588 -9.169 1.00 0.00 C ATOM 649 NH1 ARG A 41 1.821 -17.210 -9.710 1.00 0.00 N ATOM 650 NH2 ARG A 41 0.815 -15.287 -9.075 1.00 0.00 N ATOM 0 H ARG A 41 -3.068 -17.949 -4.973 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.288 -20.186 -6.681 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.822 -17.834 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.587 -19.031 -6.243 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.584 -20.361 -8.270 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.420 -18.876 -8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.605 -19.160 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.224 -19.040 -9.857 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.020 -16.786 -8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.814 -18.227 -9.786 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.620 -16.679 -10.057 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.022 -14.802 -8.655 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.613 -14.755 -9.422 1.00 0.00 H new ATOM 664 N THR A 42 -1.347 -20.541 -4.038 1.00 0.00 N ATOM 665 CA THR A 42 -0.645 -21.533 -3.231 1.00 0.00 C ATOM 666 C THR A 42 -1.603 -22.641 -2.796 1.00 0.00 C ATOM 667 O THR A 42 -1.254 -23.821 -2.828 1.00 0.00 O ATOM 668 CB THR A 42 -0.042 -20.865 -1.993 1.00 0.00 C ATOM 669 OG1 THR A 42 0.416 -19.564 -2.335 1.00 0.00 O ATOM 670 CG2 THR A 42 1.130 -21.702 -1.479 1.00 0.00 C ATOM 0 H THR A 42 -1.372 -19.604 -3.636 1.00 0.00 H new ATOM 0 HA THR A 42 0.152 -21.969 -3.834 1.00 0.00 H new ATOM 0 HB THR A 42 -0.801 -20.790 -1.214 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.349 -18.955 -2.401 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.559 -21.225 -0.597 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.777 -22.700 -1.217 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.891 -21.779 -2.256 1.00 0.00 H new ATOM 678 N LEU A 43 -2.806 -22.252 -2.390 1.00 0.00 N ATOM 679 CA LEU A 43 -3.802 -23.220 -1.951 1.00 0.00 C ATOM 680 C LEU A 43 -4.181 -24.156 -3.095 1.00 0.00 C ATOM 681 O LEU A 43 -4.305 -25.371 -2.904 1.00 0.00 O ATOM 682 CB LEU A 43 -5.053 -22.494 -1.449 1.00 0.00 C ATOM 683 CG LEU A 43 -5.351 -22.924 -0.013 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.550 -22.135 0.519 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.674 -24.420 0.015 1.00 0.00 C ATOM 0 H LEU A 43 -3.113 -21.280 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.374 -23.809 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.903 -21.415 -1.493 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.902 -22.724 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.480 -22.727 0.612 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.762 -22.442 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.322 -21.069 0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.421 -22.331 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.887 -24.727 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.545 -24.616 -0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.821 -24.984 -0.363 1.00 0.00 H new