USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 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 USER MOD Single : A 21 SER OG : rot -42:sc= -0.954 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 96:sc= -0.773 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -2.05 K(o=-2.1,f=-5.1!) USER MOD Single : A 42 THR OG1 : rot 81:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.702 18.332 -0.739 1.00 0.00 N ATOM 212 CA LEU A 16 -1.408 17.678 -0.610 1.00 0.00 C ATOM 213 C LEU A 16 -1.569 16.308 0.035 1.00 0.00 C ATOM 214 O LEU A 16 -0.976 15.327 -0.414 1.00 0.00 O ATOM 215 CB LEU A 16 -0.466 18.543 0.232 1.00 0.00 C ATOM 216 CG LEU A 16 0.488 19.309 -0.686 1.00 0.00 C ATOM 217 CD1 LEU A 16 -0.315 20.123 -1.703 1.00 0.00 C ATOM 218 CD2 LEU A 16 1.349 20.257 0.153 1.00 0.00 C ATOM 0 HA LEU A 16 -0.981 17.549 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.043 19.242 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.101 17.916 0.920 1.00 0.00 H new ATOM 0 HG LEU A 16 1.127 18.600 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.369 20.667 -2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.930 19.452 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.956 20.831 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.030 20.804 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.706 20.962 0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.925 19.681 0.877 1.00 0.00 H new ATOM 230 N ILE A 17 -2.386 16.252 1.083 1.00 0.00 N ATOM 231 CA ILE A 17 -2.629 14.996 1.780 1.00 0.00 C ATOM 232 C ILE A 17 -3.441 14.056 0.899 1.00 0.00 C ATOM 233 O ILE A 17 -3.193 12.855 0.869 1.00 0.00 O ATOM 234 CB ILE A 17 -3.386 15.255 3.082 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.824 16.508 3.757 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.222 14.056 4.019 1.00 0.00 C ATOM 237 CD1 ILE A 17 -3.431 16.653 5.153 1.00 0.00 C ATOM 0 H ILE A 17 -2.886 17.055 1.465 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.668 14.534 2.008 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.444 15.401 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.738 16.440 3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.051 17.389 3.157 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.763 14.243 4.947 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.622 13.162 3.540 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.165 13.908 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.030 17.546 5.633 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.514 16.740 5.071 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.182 15.776 5.751 1.00 0.00 H new ATOM 249 N LEU A 18 -4.413 14.613 0.181 1.00 0.00 N ATOM 250 CA LEU A 18 -5.254 13.801 -0.695 1.00 0.00 C ATOM 251 C LEU A 18 -4.417 13.136 -1.782 1.00 0.00 C ATOM 252 O LEU A 18 -4.663 11.987 -2.148 1.00 0.00 O ATOM 253 CB LEU A 18 -6.327 14.679 -1.342 1.00 0.00 C ATOM 254 CG LEU A 18 -7.706 14.307 -0.795 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.727 15.365 -1.216 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.123 12.946 -1.353 1.00 0.00 C ATOM 0 H LEU A 18 -4.636 15.608 0.187 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.728 13.024 -0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.118 15.730 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.309 14.551 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.664 14.258 0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.709 15.099 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.430 16.336 -0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.771 15.416 -2.304 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.106 12.679 -0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.165 12.996 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.396 12.191 -1.052 1.00 0.00 H new ATOM 268 N THR A 19 -3.431 13.864 -2.294 1.00 0.00 N ATOM 269 CA THR A 19 -2.565 13.331 -3.338 1.00 0.00 C ATOM 270 C THR A 19 -1.751 12.157 -2.806 1.00 0.00 C ATOM 271 O THR A 19 -1.687 11.100 -3.434 1.00 0.00 O ATOM 272 CB THR A 19 -1.626 14.428 -3.846 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.397 15.506 -4.359 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.734 13.864 -4.953 1.00 0.00 C ATOM 0 H THR A 19 -3.213 14.818 -2.006 1.00 0.00 H new ATOM 0 HA THR A 19 -3.186 12.980 -4.162 1.00 0.00 H new ATOM 0 HB THR A 19 -1.002 14.784 -3.026 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.798 16.211 -4.684 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.065 14.645 -5.315 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.145 13.036 -4.559 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.355 13.509 -5.775 1.00 0.00 H new ATOM 282 N LEU A 20 -1.142 12.343 -1.641 1.00 0.00 N ATOM 283 CA LEU A 20 -0.341 11.287 -1.032 1.00 0.00 C ATOM 284 C LEU A 20 -1.231 10.114 -0.629 1.00 0.00 C ATOM 285 O LEU A 20 -0.847 8.954 -0.772 1.00 0.00 O ATOM 286 CB LEU A 20 0.386 11.829 0.201 1.00 0.00 C ATOM 287 CG LEU A 20 1.502 12.776 -0.240 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.707 13.855 0.828 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.800 11.987 -0.419 1.00 0.00 C ATOM 0 H LEU A 20 -1.186 13.208 -1.102 1.00 0.00 H new ATOM 0 HA LEU A 20 0.393 10.941 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.316 12.354 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.802 11.006 0.782 1.00 0.00 H new ATOM 0 HG LEU A 20 1.227 13.245 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.503 14.531 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.783 14.418 0.958 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.982 13.385 1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.596 12.662 -0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.074 11.518 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.656 11.217 -1.177 1.00 0.00 H new ATOM 301 N SER A 21 -2.420 10.429 -0.127 1.00 0.00 N ATOM 302 CA SER A 21 -3.359 9.397 0.292 1.00 0.00 C ATOM 303 C SER A 21 -3.781 8.551 -0.903 1.00 0.00 C ATOM 304 O SER A 21 -3.727 7.324 -0.854 1.00 0.00 O ATOM 305 CB SER A 21 -4.595 10.038 0.925 1.00 0.00 C ATOM 306 OG SER A 21 -5.364 10.676 -0.087 1.00 0.00 O ATOM 0 H SER A 21 -2.754 11.384 -0.001 1.00 0.00 H new ATOM 0 HA SER A 21 -2.868 8.759 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.194 9.280 1.429 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.296 10.763 1.682 1.00 0.00 H new ATOM 0 HG SER A 21 -4.766 11.148 -0.704 1.00 0.00 H new ATOM 312 N LEU A 22 -4.203 9.214 -1.975 1.00 0.00 N ATOM 313 CA LEU A 22 -4.634 8.505 -3.173 1.00 0.00 C ATOM 314 C LEU A 22 -3.552 7.544 -3.650 1.00 0.00 C ATOM 315 O LEU A 22 -3.849 6.433 -4.094 1.00 0.00 O ATOM 316 CB LEU A 22 -4.959 9.506 -4.284 1.00 0.00 C ATOM 317 CG LEU A 22 -6.437 9.897 -4.202 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.653 11.232 -4.915 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.294 8.819 -4.875 1.00 0.00 C ATOM 0 H LEU A 22 -4.255 10.231 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.528 7.931 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.331 10.392 -4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.741 9.068 -5.258 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.726 9.990 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.705 11.510 -4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.047 12.002 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.361 11.137 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.345 9.100 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.003 8.723 -5.921 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.144 7.866 -4.368 1.00 0.00 H new ATOM 331 N ILE A 23 -2.299 7.975 -3.553 1.00 0.00 N ATOM 332 CA ILE A 23 -1.180 7.144 -3.974 1.00 0.00 C ATOM 333 C ILE A 23 -1.152 5.844 -3.178 1.00 0.00 C ATOM 334 O ILE A 23 -1.224 4.754 -3.747 1.00 0.00 O ATOM 335 CB ILE A 23 0.135 7.897 -3.771 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.372 8.839 -4.953 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.284 6.895 -3.676 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.492 9.823 -4.605 1.00 0.00 C ATOM 0 H ILE A 23 -2.035 8.890 -3.188 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.303 6.908 -5.031 1.00 0.00 H new ATOM 0 HB ILE A 23 0.084 8.479 -2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.640 8.266 -5.841 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.543 9.382 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.222 7.430 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.114 6.226 -2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.336 6.313 -4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.661 10.494 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.206 10.405 -3.729 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.407 9.271 -4.391 1.00 0.00 H new ATOM 350 N LEU A 24 -1.035 5.966 -1.859 1.00 0.00 N ATOM 351 CA LEU A 24 -0.989 4.793 -0.995 1.00 0.00 C ATOM 352 C LEU A 24 -2.256 3.971 -1.135 1.00 0.00 C ATOM 353 O LEU A 24 -2.231 2.753 -0.981 1.00 0.00 O ATOM 354 CB LEU A 24 -0.821 5.227 0.464 1.00 0.00 C ATOM 355 CG LEU A 24 0.664 5.441 0.769 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.810 6.333 2.004 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.338 4.091 1.038 1.00 0.00 C ATOM 0 H LEU A 24 -0.971 6.858 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.139 4.180 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.376 6.147 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.234 4.469 1.129 1.00 0.00 H new ATOM 0 HG LEU A 24 1.139 5.920 -0.087 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.867 6.485 2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.336 7.296 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.330 5.854 2.858 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.395 4.249 1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.861 3.610 1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.239 3.453 0.160 1.00 0.00 H new ATOM 369 N VAL A 25 -3.359 4.641 -1.426 1.00 0.00 N ATOM 370 CA VAL A 25 -4.642 3.957 -1.581 1.00 0.00 C ATOM 371 C VAL A 25 -4.633 3.073 -2.823 1.00 0.00 C ATOM 372 O VAL A 25 -4.954 1.886 -2.753 1.00 0.00 O ATOM 373 CB VAL A 25 -5.774 4.980 -1.690 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.091 4.259 -1.981 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.896 5.748 -0.372 1.00 0.00 C ATOM 0 H VAL A 25 -3.397 5.651 -1.560 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.803 3.331 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.555 5.676 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.896 4.989 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.006 3.711 -2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.310 3.561 -1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.703 6.477 -0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.114 5.050 0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.959 6.264 -0.164 1.00 0.00 H new ATOM 385 N LEU A 26 -4.260 3.655 -3.957 1.00 0.00 N ATOM 386 CA LEU A 26 -4.210 2.906 -5.207 1.00 0.00 C ATOM 387 C LEU A 26 -3.210 1.759 -5.103 1.00 0.00 C ATOM 388 O LEU A 26 -3.489 0.639 -5.533 1.00 0.00 O ATOM 389 CB LEU A 26 -3.808 3.838 -6.353 1.00 0.00 C ATOM 390 CG LEU A 26 -5.062 4.437 -6.995 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.726 5.798 -7.602 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.565 3.499 -8.092 1.00 0.00 C ATOM 0 H LEU A 26 -3.990 4.635 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.199 2.492 -5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.164 4.634 -5.979 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.234 3.287 -7.098 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.835 4.561 -6.237 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.620 6.223 -8.059 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.365 6.466 -6.820 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.953 5.677 -8.361 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.458 3.922 -8.551 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.791 3.376 -8.849 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.805 2.528 -7.659 1.00 0.00 H new ATOM 404 N ILE A 27 -2.049 2.041 -4.524 1.00 0.00 N ATOM 405 CA ILE A 27 -1.019 1.020 -4.367 1.00 0.00 C ATOM 406 C ILE A 27 -1.499 -0.075 -3.419 1.00 0.00 C ATOM 407 O ILE A 27 -1.391 -1.264 -3.725 1.00 0.00 O ATOM 408 CB ILE A 27 0.261 1.650 -3.820 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.845 2.604 -4.866 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.281 0.552 -3.510 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.955 3.441 -4.229 1.00 0.00 C ATOM 0 H ILE A 27 -1.798 2.959 -4.158 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.814 0.578 -5.342 1.00 0.00 H new ATOM 0 HB ILE A 27 0.032 2.201 -2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.240 2.038 -5.710 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.063 3.255 -5.257 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.194 1.003 -3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.867 -0.130 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.510 0.000 -4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.371 4.120 -4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.545 4.018 -3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.741 2.782 -3.859 1.00 0.00 H new ATOM 423 N SER A 28 -2.028 0.334 -2.270 1.00 0.00 N ATOM 424 CA SER A 28 -2.522 -0.624 -1.288 1.00 0.00 C ATOM 425 C SER A 28 -3.596 -1.516 -1.904 1.00 0.00 C ATOM 426 O SER A 28 -3.635 -2.720 -1.658 1.00 0.00 O ATOM 427 CB SER A 28 -3.102 0.116 -0.082 1.00 0.00 C ATOM 428 OG SER A 28 -3.970 -0.754 0.633 1.00 0.00 O ATOM 0 H SER A 28 -2.125 1.312 -1.998 1.00 0.00 H new ATOM 0 HA SER A 28 -1.688 -1.247 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.298 0.461 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.647 1.001 -0.412 1.00 0.00 H new ATOM 0 HG SER A 28 -4.341 -0.282 1.407 1.00 0.00 H new ATOM 434 N LEU A 29 -4.464 -0.914 -2.709 1.00 0.00 N ATOM 435 CA LEU A 29 -5.535 -1.661 -3.358 1.00 0.00 C ATOM 436 C LEU A 29 -4.954 -2.741 -4.261 1.00 0.00 C ATOM 437 O LEU A 29 -5.452 -3.868 -4.298 1.00 0.00 O ATOM 438 CB LEU A 29 -6.412 -0.713 -4.180 1.00 0.00 C ATOM 439 CG LEU A 29 -7.833 -0.706 -3.609 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.668 0.351 -4.334 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.469 -2.083 -3.811 1.00 0.00 C ATOM 0 H LEU A 29 -4.448 0.082 -2.927 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.145 -2.135 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.996 0.294 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.429 -1.029 -5.223 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.796 -0.474 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.680 0.357 -3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.215 1.332 -4.193 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.705 0.118 -5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.481 -2.080 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.506 -2.314 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.874 -2.838 -3.296 1.00 0.00 H new ATOM 453 N LEU A 30 -3.901 -2.396 -4.995 1.00 0.00 N ATOM 454 CA LEU A 30 -3.273 -3.344 -5.894 1.00 0.00 C ATOM 455 C LEU A 30 -2.657 -4.493 -5.110 1.00 0.00 C ATOM 456 O LEU A 30 -2.830 -5.659 -5.464 1.00 0.00 O ATOM 457 CB LEU A 30 -2.189 -2.638 -6.715 1.00 0.00 C ATOM 458 CG LEU A 30 -2.502 -2.744 -8.211 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.563 -4.220 -8.618 1.00 0.00 C ATOM 460 CD2 LEU A 30 -3.852 -2.075 -8.493 1.00 0.00 C ATOM 0 H LEU A 30 -3.470 -1.471 -4.982 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.032 -3.746 -6.565 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.127 -1.590 -6.423 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.217 -3.085 -6.507 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.721 -2.245 -8.785 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.786 -4.295 -9.682 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.603 -4.694 -8.414 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.344 -4.723 -8.048 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.079 -2.148 -9.557 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.633 -2.575 -7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.805 -1.025 -8.203 1.00 0.00 H new ATOM 472 N LEU A 31 -1.937 -4.160 -4.050 1.00 0.00 N ATOM 473 CA LEU A 31 -1.302 -5.179 -3.231 1.00 0.00 C ATOM 474 C LEU A 31 -2.339 -6.169 -2.717 1.00 0.00 C ATOM 475 O LEU A 31 -2.082 -7.370 -2.653 1.00 0.00 O ATOM 476 CB LEU A 31 -0.579 -4.521 -2.046 1.00 0.00 C ATOM 477 CG LEU A 31 0.876 -4.991 -1.995 1.00 0.00 C ATOM 478 CD1 LEU A 31 0.918 -6.517 -1.894 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.607 -4.543 -3.266 1.00 0.00 C ATOM 0 H LEU A 31 -1.779 -3.201 -3.739 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.577 -5.716 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.616 -3.436 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.085 -4.775 -1.114 1.00 0.00 H new ATOM 0 HG LEU A 31 1.365 -4.555 -1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.955 -6.851 -1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.402 -6.836 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.427 -6.953 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.643 -4.879 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.118 -4.975 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.581 -3.456 -3.337 1.00 0.00 H new ATOM 491 N THR A 32 -3.509 -5.659 -2.357 1.00 0.00 N ATOM 492 CA THR A 32 -4.575 -6.512 -1.854 1.00 0.00 C ATOM 493 C THR A 32 -4.945 -7.566 -2.890 1.00 0.00 C ATOM 494 O THR A 32 -4.965 -8.760 -2.598 1.00 0.00 O ATOM 495 CB THR A 32 -5.805 -5.666 -1.518 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.586 -4.328 -1.943 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.055 -5.689 -0.008 1.00 0.00 C ATOM 0 H THR A 32 -3.742 -4.667 -2.403 1.00 0.00 H new ATOM 0 HA THR A 32 -4.224 -7.013 -0.952 1.00 0.00 H new ATOM 0 HB THR A 32 -6.676 -6.075 -2.030 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.980 -4.198 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.932 -5.085 0.225 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.225 -6.715 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.187 -5.283 0.511 1.00 0.00 H new ATOM 505 N VAL A 33 -5.232 -7.116 -4.107 1.00 0.00 N ATOM 506 CA VAL A 33 -5.597 -8.033 -5.179 1.00 0.00 C ATOM 507 C VAL A 33 -4.478 -9.039 -5.422 1.00 0.00 C ATOM 508 O VAL A 33 -4.721 -10.241 -5.512 1.00 0.00 O ATOM 509 CB VAL A 33 -5.871 -7.250 -6.466 1.00 0.00 C ATOM 510 CG1 VAL A 33 -6.231 -8.224 -7.592 1.00 0.00 C ATOM 511 CG2 VAL A 33 -7.035 -6.286 -6.237 1.00 0.00 C ATOM 0 H VAL A 33 -5.219 -6.132 -4.374 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.498 -8.571 -4.883 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.980 -6.687 -6.744 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.426 -7.666 -8.508 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.402 -8.913 -7.756 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.122 -8.788 -7.314 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.231 -5.728 -7.153 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.925 -6.850 -5.958 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.780 -5.592 -5.436 1.00 0.00 H new ATOM 521 N LEU A 34 -3.250 -8.542 -5.530 1.00 0.00 N ATOM 522 CA LEU A 34 -2.106 -9.418 -5.769 1.00 0.00 C ATOM 523 C LEU A 34 -1.981 -10.457 -4.664 1.00 0.00 C ATOM 524 O LEU A 34 -1.908 -11.655 -4.936 1.00 0.00 O ATOM 525 CB LEU A 34 -0.832 -8.582 -5.812 1.00 0.00 C ATOM 526 CG LEU A 34 -0.851 -7.664 -7.043 1.00 0.00 C ATOM 527 CD1 LEU A 34 -0.013 -6.410 -6.770 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.266 -8.406 -8.251 1.00 0.00 C ATOM 0 H LEU A 34 -3.022 -7.551 -5.457 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.254 -9.931 -6.719 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.747 -7.985 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.041 -9.234 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.881 -7.376 -7.253 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.030 -5.763 -7.647 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.427 -5.875 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.015 -6.700 -6.553 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.281 -7.751 -9.122 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.761 -8.699 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.862 -9.296 -8.455 1.00 0.00 H new ATOM 540 N ALA A 35 -1.968 -9.996 -3.420 1.00 0.00 N ATOM 541 CA ALA A 35 -1.858 -10.903 -2.285 1.00 0.00 C ATOM 542 C ALA A 35 -2.976 -11.935 -2.330 1.00 0.00 C ATOM 543 O ALA A 35 -2.803 -13.078 -1.906 1.00 0.00 O ATOM 544 CB ALA A 35 -1.944 -10.117 -0.977 1.00 0.00 C ATOM 0 H ALA A 35 -2.032 -9.009 -3.172 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.896 -11.413 -2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.861 -10.803 -0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.132 -9.391 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.900 -9.596 -0.928 1.00 0.00 H new ATOM 550 N LEU A 36 -4.127 -11.522 -2.845 1.00 0.00 N ATOM 551 CA LEU A 36 -5.276 -12.425 -2.937 1.00 0.00 C ATOM 552 C LEU A 36 -4.986 -13.576 -3.895 1.00 0.00 C ATOM 553 O LEU A 36 -5.124 -14.747 -3.535 1.00 0.00 O ATOM 554 CB LEU A 36 -6.511 -11.656 -3.418 1.00 0.00 C ATOM 555 CG LEU A 36 -7.647 -11.810 -2.401 1.00 0.00 C ATOM 556 CD1 LEU A 36 -8.819 -10.916 -2.804 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.107 -13.269 -2.368 1.00 0.00 C ATOM 0 H LEU A 36 -4.293 -10.581 -3.202 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.466 -12.836 -1.945 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.267 -10.602 -3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.828 -12.031 -4.391 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.291 -11.518 -1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.626 -11.026 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.492 -9.876 -2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.175 -11.207 -3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.915 -13.379 -1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.462 -13.561 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.272 -13.907 -2.079 1.00 0.00 H new ATOM 569 N LEU A 37 -4.577 -13.238 -5.110 1.00 0.00 N ATOM 570 CA LEU A 37 -4.265 -14.253 -6.108 1.00 0.00 C ATOM 571 C LEU A 37 -3.071 -15.088 -5.660 1.00 0.00 C ATOM 572 O LEU A 37 -3.004 -16.288 -5.927 1.00 0.00 O ATOM 573 CB LEU A 37 -3.948 -13.585 -7.447 1.00 0.00 C ATOM 574 CG LEU A 37 -5.241 -13.061 -8.078 1.00 0.00 C ATOM 575 CD1 LEU A 37 -5.027 -11.627 -8.566 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.627 -13.948 -9.264 1.00 0.00 C ATOM 0 H LEU A 37 -4.454 -12.276 -5.427 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.130 -14.906 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.245 -12.765 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.468 -14.299 -8.116 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.039 -13.078 -7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.948 -11.254 -9.015 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.752 -10.993 -7.723 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.229 -11.610 -9.308 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.547 -13.575 -9.713 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.829 -13.931 -10.006 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.780 -14.971 -8.919 1.00 0.00 H new ATOM 588 N SER A 38 -2.130 -14.445 -4.977 1.00 0.00 N ATOM 589 CA SER A 38 -0.942 -15.142 -4.494 1.00 0.00 C ATOM 590 C SER A 38 -1.326 -16.228 -3.491 1.00 0.00 C ATOM 591 O SER A 38 -0.862 -17.365 -3.585 1.00 0.00 O ATOM 592 CB SER A 38 0.014 -14.149 -3.834 1.00 0.00 C ATOM 593 OG SER A 38 1.344 -14.642 -3.930 1.00 0.00 O ATOM 0 H SER A 38 -2.165 -13.452 -4.747 1.00 0.00 H new ATOM 0 HA SER A 38 -0.448 -15.610 -5.345 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.061 -13.176 -4.320 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.258 -14.005 -2.788 1.00 0.00 H new ATOM 0 HG SER A 38 1.960 -14.006 -3.509 1.00 0.00 H new ATOM 599 N HIS A 39 -2.174 -15.872 -2.534 1.00 0.00 N ATOM 600 CA HIS A 39 -2.612 -16.826 -1.522 1.00 0.00 C ATOM 601 C HIS A 39 -3.401 -17.961 -2.167 1.00 0.00 C ATOM 602 O HIS A 39 -3.290 -19.117 -1.759 1.00 0.00 O ATOM 603 CB HIS A 39 -3.482 -16.120 -0.482 1.00 0.00 C ATOM 604 CG HIS A 39 -2.647 -15.127 0.280 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.474 -14.599 -0.237 1.00 0.00 N ATOM 606 CD2 HIS A 39 -2.801 -14.557 1.519 1.00 0.00 C ATOM 607 CE1 HIS A 39 -0.972 -13.751 0.682 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.743 -13.689 1.770 1.00 0.00 N ATOM 0 H HIS A 39 -2.570 -14.937 -2.437 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.732 -17.243 -1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.313 -15.612 -0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.913 -16.850 0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.619 -14.753 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.058 -13.190 0.554 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.589 -13.126 2.606 1.00 0.00 H new ATOM 616 N ARG A 40 -4.197 -17.623 -3.176 1.00 0.00 N ATOM 617 CA ARG A 40 -4.999 -18.623 -3.872 1.00 0.00 C ATOM 618 C ARG A 40 -4.097 -19.632 -4.574 1.00 0.00 C ATOM 619 O ARG A 40 -4.332 -20.839 -4.510 1.00 0.00 O ATOM 620 CB ARG A 40 -5.911 -17.942 -4.897 1.00 0.00 C ATOM 621 CG ARG A 40 -7.337 -17.873 -4.347 1.00 0.00 C ATOM 622 CD ARG A 40 -8.243 -17.183 -5.367 1.00 0.00 C ATOM 623 NE ARG A 40 -9.244 -18.119 -5.868 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.223 -17.714 -6.670 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.301 -16.461 -7.024 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.106 -18.571 -7.104 1.00 0.00 N ATOM 0 H ARG A 40 -4.304 -16.672 -3.528 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.612 -19.149 -3.140 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.545 -16.939 -5.115 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.898 -18.496 -5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.706 -18.877 -4.137 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.349 -17.325 -3.405 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.734 -16.326 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.646 -16.801 -6.195 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.191 -19.101 -5.598 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.610 -15.791 -6.685 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.053 -16.151 -7.640 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.044 -19.551 -6.828 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.858 -18.261 -7.720 1.00 0.00 H new ATOM 640 N ARG A 41 -3.059 -19.131 -5.236 1.00 0.00 N ATOM 641 CA ARG A 41 -2.125 -20.001 -5.939 1.00 0.00 C ATOM 642 C ARG A 41 -1.369 -20.875 -4.946 1.00 0.00 C ATOM 643 O ARG A 41 -1.068 -22.033 -5.229 1.00 0.00 O ATOM 644 CB ARG A 41 -1.137 -19.159 -6.752 1.00 0.00 C ATOM 645 CG ARG A 41 -1.034 -19.721 -8.173 1.00 0.00 C ATOM 646 CD ARG A 41 -0.077 -18.858 -8.993 1.00 0.00 C ATOM 647 NE ARG A 41 0.866 -19.701 -9.719 1.00 0.00 N ATOM 648 CZ ARG A 41 2.025 -19.218 -10.153 1.00 0.00 C ATOM 649 NH1 ARG A 41 2.336 -17.970 -9.934 1.00 0.00 N ATOM 650 NH2 ARG A 41 2.854 -19.993 -10.801 1.00 0.00 N ATOM 0 H ARG A 41 -2.845 -18.136 -5.300 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.687 -20.644 -6.616 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.468 -18.121 -6.783 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.157 -19.167 -6.275 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.678 -20.751 -8.143 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.018 -19.737 -8.641 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.641 -18.243 -9.694 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.464 -18.177 -8.336 1.00 0.00 H new ATOM 0 HE ARG A 41 0.632 -20.678 -9.897 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.689 -17.364 -9.429 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.226 -17.600 -10.268 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.611 -20.969 -10.973 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.744 -19.622 -11.134 1.00 0.00 H new ATOM 664 N THR A 42 -1.078 -20.314 -3.776 1.00 0.00 N ATOM 665 CA THR A 42 -0.365 -21.054 -2.740 1.00 0.00 C ATOM 666 C THR A 42 -1.203 -22.239 -2.270 1.00 0.00 C ATOM 667 O THR A 42 -0.710 -23.365 -2.182 1.00 0.00 O ATOM 668 CB THR A 42 -0.067 -20.137 -1.552 1.00 0.00 C ATOM 669 OG1 THR A 42 0.423 -18.890 -2.026 1.00 0.00 O ATOM 670 CG2 THR A 42 0.983 -20.790 -0.651 1.00 0.00 C ATOM 0 H THR A 42 -1.323 -19.357 -3.523 1.00 0.00 H new ATOM 0 HA THR A 42 0.573 -21.421 -3.157 1.00 0.00 H new ATOM 0 HB THR A 42 -0.982 -19.974 -0.982 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.329 -18.329 -2.308 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.194 -20.136 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.606 -21.745 -0.286 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.898 -20.955 -1.219 1.00 0.00 H new ATOM 678 N LEU A 43 -2.474 -21.976 -1.970 1.00 0.00 N ATOM 679 CA LEU A 43 -3.374 -23.027 -1.509 1.00 0.00 C ATOM 680 C LEU A 43 -3.533 -24.101 -2.581 1.00 0.00 C ATOM 681 O LEU A 43 -3.560 -25.294 -2.278 1.00 0.00 O ATOM 682 CB LEU A 43 -4.743 -22.432 -1.174 1.00 0.00 C ATOM 683 CG LEU A 43 -5.036 -22.627 0.315 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.342 -21.914 0.681 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.173 -24.122 0.616 1.00 0.00 C ATOM 0 H LEU A 43 -2.899 -21.051 -2.038 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.947 -23.481 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.760 -21.371 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.516 -22.913 -1.773 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.218 -22.209 0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.548 -22.055 1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.247 -20.849 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.161 -22.330 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.382 -24.262 1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.990 -24.538 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.244 -24.632 0.359 1.00 0.00 H new