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= 0.0472 USER MOD Single : A 21 SER OG : rot 85:sc= 0.696 USER MOD Single : A 28 SER OG : rot -67:sc= 0.474 USER MOD Single : A 32 THR OG1 : rot 80:sc= 1.16 USER MOD Single : A 38 SER OG : rot -72:sc= 0.15 USER MOD Single : A 39 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.065) USER MOD Single : A 42 THR OG1 : rot -38:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -1.534 18.115 -2.111 1.00 0.00 N ATOM 212 CA LEU A 16 -0.480 17.186 -1.727 1.00 0.00 C ATOM 213 C LEU A 16 -1.044 16.058 -0.872 1.00 0.00 C ATOM 214 O LEU A 16 -0.688 14.894 -1.051 1.00 0.00 O ATOM 215 CB LEU A 16 0.611 17.925 -0.947 1.00 0.00 C ATOM 216 CG LEU A 16 1.928 17.867 -1.722 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.786 18.631 -3.042 1.00 0.00 C ATOM 218 CD2 LEU A 16 3.040 18.505 -0.885 1.00 0.00 C ATOM 0 HA LEU A 16 -0.052 16.759 -2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.318 18.962 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.737 17.474 0.037 1.00 0.00 H new ATOM 0 HG LEU A 16 2.176 16.827 -1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.727 18.587 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.995 18.179 -3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.535 19.671 -2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.979 18.464 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.787 19.544 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.146 17.961 0.054 1.00 0.00 H new ATOM 230 N ILE A 17 -1.924 16.415 0.057 1.00 0.00 N ATOM 231 CA ILE A 17 -2.533 15.424 0.938 1.00 0.00 C ATOM 232 C ILE A 17 -3.366 14.431 0.134 1.00 0.00 C ATOM 233 O ILE A 17 -3.352 13.233 0.407 1.00 0.00 O ATOM 234 CB ILE A 17 -3.421 16.120 1.970 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.695 17.350 2.522 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.727 15.153 3.117 1.00 0.00 C ATOM 237 CD1 ILE A 17 -1.278 16.963 2.954 1.00 0.00 C ATOM 0 H ILE A 17 -2.230 17.374 0.219 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.737 14.882 1.449 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.353 16.429 1.496 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.653 18.131 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.245 17.759 3.370 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.360 15.650 3.852 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.244 14.277 2.726 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.795 14.843 3.590 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.765 17.841 3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.330 16.197 3.728 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.729 16.575 2.096 1.00 0.00 H new ATOM 249 N LEU A 18 -4.089 14.940 -0.857 1.00 0.00 N ATOM 250 CA LEU A 18 -4.926 14.088 -1.693 1.00 0.00 C ATOM 251 C LEU A 18 -4.068 13.176 -2.563 1.00 0.00 C ATOM 252 O LEU A 18 -4.421 12.020 -2.800 1.00 0.00 O ATOM 253 CB LEU A 18 -5.824 14.952 -2.582 1.00 0.00 C ATOM 254 CG LEU A 18 -7.102 15.321 -1.825 1.00 0.00 C ATOM 255 CD1 LEU A 18 -7.575 16.708 -2.264 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.190 14.290 -2.133 1.00 0.00 C ATOM 0 H LEU A 18 -4.113 15.930 -1.100 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.545 13.469 -1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.294 15.856 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.074 14.412 -3.495 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.900 15.330 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.485 16.970 -1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.800 17.443 -2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.778 16.701 -3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.101 14.551 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.391 14.282 -3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.854 13.302 -1.820 1.00 0.00 H new ATOM 268 N THR A 19 -2.942 13.701 -3.028 1.00 0.00 N ATOM 269 CA THR A 19 -2.040 12.921 -3.867 1.00 0.00 C ATOM 270 C THR A 19 -1.439 11.767 -3.075 1.00 0.00 C ATOM 271 O THR A 19 -1.455 10.620 -3.523 1.00 0.00 O ATOM 272 CB THR A 19 -0.921 13.817 -4.403 1.00 0.00 C ATOM 273 OG1 THR A 19 -1.416 15.139 -4.574 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.431 13.278 -5.748 1.00 0.00 C ATOM 0 H THR A 19 -2.633 14.655 -2.841 1.00 0.00 H new ATOM 0 HA THR A 19 -2.609 12.514 -4.703 1.00 0.00 H new ATOM 0 HB THR A 19 -0.093 13.826 -3.694 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.700 15.715 -4.916 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.366 13.918 -6.128 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.052 12.265 -5.617 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.257 13.267 -6.459 1.00 0.00 H new ATOM 282 N LEU A 20 -0.909 12.074 -1.896 1.00 0.00 N ATOM 283 CA LEU A 20 -0.308 11.053 -1.052 1.00 0.00 C ATOM 284 C LEU A 20 -1.343 10.009 -0.653 1.00 0.00 C ATOM 285 O LEU A 20 -1.062 8.810 -0.649 1.00 0.00 O ATOM 286 CB LEU A 20 0.280 11.697 0.208 1.00 0.00 C ATOM 287 CG LEU A 20 1.777 11.943 0.010 1.00 0.00 C ATOM 288 CD1 LEU A 20 2.255 13.010 0.997 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.541 10.641 0.259 1.00 0.00 C ATOM 0 H LEU A 20 -0.884 13.016 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 20 0.486 10.564 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.228 12.638 0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.119 11.048 1.069 1.00 0.00 H new ATOM 0 HG LEU A 20 1.958 12.285 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.322 13.185 0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.709 13.937 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.075 12.669 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.608 10.813 0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.359 10.302 1.279 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.201 9.880 -0.443 1.00 0.00 H new ATOM 301 N SER A 21 -2.544 10.470 -0.318 1.00 0.00 N ATOM 302 CA SER A 21 -3.614 9.564 0.081 1.00 0.00 C ATOM 303 C SER A 21 -4.013 8.666 -1.084 1.00 0.00 C ATOM 304 O SER A 21 -4.066 7.446 -0.947 1.00 0.00 O ATOM 305 CB SER A 21 -4.829 10.365 0.550 1.00 0.00 C ATOM 306 OG SER A 21 -4.514 11.020 1.773 1.00 0.00 O ATOM 0 H SER A 21 -2.799 11.458 -0.315 1.00 0.00 H new ATOM 0 HA SER A 21 -3.253 8.941 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.111 11.097 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.684 9.704 0.688 1.00 0.00 H new ATOM 0 HG SER A 21 -4.070 11.873 1.583 1.00 0.00 H new ATOM 312 N LEU A 22 -4.288 9.278 -2.230 1.00 0.00 N ATOM 313 CA LEU A 22 -4.679 8.519 -3.412 1.00 0.00 C ATOM 314 C LEU A 22 -3.662 7.425 -3.706 1.00 0.00 C ATOM 315 O LEU A 22 -4.027 6.318 -4.100 1.00 0.00 O ATOM 316 CB LEU A 22 -4.793 9.454 -4.617 1.00 0.00 C ATOM 317 CG LEU A 22 -6.244 9.915 -4.770 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.291 11.165 -5.651 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.075 8.804 -5.422 1.00 0.00 C ATOM 0 H LEU A 22 -4.248 10.288 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.647 8.055 -3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.139 10.316 -4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.466 8.941 -5.521 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.654 10.143 -3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.324 11.494 -5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.704 11.959 -5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.878 10.934 -6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.107 9.137 -5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.665 8.572 -6.405 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.044 7.912 -4.796 1.00 0.00 H new ATOM 331 N ILE A 23 -2.386 7.740 -3.513 1.00 0.00 N ATOM 332 CA ILE A 23 -1.330 6.770 -3.766 1.00 0.00 C ATOM 333 C ILE A 23 -1.453 5.588 -2.810 1.00 0.00 C ATOM 334 O ILE A 23 -1.641 4.453 -3.242 1.00 0.00 O ATOM 335 CB ILE A 23 0.040 7.434 -3.596 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.473 8.067 -4.924 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.081 6.392 -3.162 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.181 7.024 -5.795 1.00 0.00 C ATOM 0 H ILE A 23 -2.061 8.650 -3.186 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.429 6.406 -4.789 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.033 8.206 -2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.397 8.461 -5.449 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.140 8.908 -4.735 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.051 6.874 -3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.778 5.949 -2.213 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.153 5.612 -3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.485 7.482 -6.736 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.061 6.650 -5.272 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.501 6.197 -5.997 1.00 0.00 H new ATOM 350 N LEU A 24 -1.332 5.863 -1.516 1.00 0.00 N ATOM 351 CA LEU A 24 -1.421 4.813 -0.512 1.00 0.00 C ATOM 352 C LEU A 24 -2.718 4.031 -0.673 1.00 0.00 C ATOM 353 O LEU A 24 -2.797 2.858 -0.314 1.00 0.00 O ATOM 354 CB LEU A 24 -1.360 5.429 0.887 1.00 0.00 C ATOM 355 CG LEU A 24 0.092 5.467 1.369 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.238 6.520 2.469 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.484 4.095 1.922 1.00 0.00 C ATOM 0 H LEU A 24 -1.173 6.798 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.582 4.130 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.774 6.437 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.968 4.846 1.579 1.00 0.00 H new ATOM 0 HG LEU A 24 0.744 5.721 0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.272 6.547 2.812 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.039 7.498 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.415 6.267 3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.518 4.123 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.168 3.839 2.757 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.382 3.344 1.138 1.00 0.00 H new ATOM 369 N VAL A 25 -3.732 4.693 -1.217 1.00 0.00 N ATOM 370 CA VAL A 25 -5.026 4.052 -1.421 1.00 0.00 C ATOM 371 C VAL A 25 -4.968 3.092 -2.602 1.00 0.00 C ATOM 372 O VAL A 25 -5.321 1.919 -2.475 1.00 0.00 O ATOM 373 CB VAL A 25 -6.101 5.111 -1.674 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.379 4.434 -2.173 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.397 5.858 -0.373 1.00 0.00 C ATOM 0 H VAL A 25 -3.685 5.665 -1.523 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.276 3.489 -0.522 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.745 5.815 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.144 5.189 -2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.170 3.901 -3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.735 3.729 -1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.163 6.613 -0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.752 5.153 0.379 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.488 6.342 -0.016 1.00 0.00 H new ATOM 385 N LEU A 26 -4.516 3.593 -3.747 1.00 0.00 N ATOM 386 CA LEU A 26 -4.414 2.767 -4.943 1.00 0.00 C ATOM 387 C LEU A 26 -3.412 1.638 -4.727 1.00 0.00 C ATOM 388 O LEU A 26 -3.627 0.511 -5.177 1.00 0.00 O ATOM 389 CB LEU A 26 -3.975 3.625 -6.131 1.00 0.00 C ATOM 390 CG LEU A 26 -5.196 4.315 -6.745 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.789 5.682 -7.297 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.748 3.450 -7.880 1.00 0.00 C ATOM 0 H LEU A 26 -4.217 4.560 -3.871 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.392 2.333 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.249 4.370 -5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.481 3.004 -6.878 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.962 4.448 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.659 6.172 -7.734 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.393 6.298 -6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.024 5.552 -8.062 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.618 3.938 -8.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.981 3.319 -8.643 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.039 2.476 -7.487 1.00 0.00 H new ATOM 404 N ILE A 27 -2.321 1.947 -4.036 1.00 0.00 N ATOM 405 CA ILE A 27 -1.294 0.947 -3.769 1.00 0.00 C ATOM 406 C ILE A 27 -1.814 -0.107 -2.800 1.00 0.00 C ATOM 407 O ILE A 27 -1.703 -1.306 -3.057 1.00 0.00 O ATOM 408 CB ILE A 27 -0.049 1.617 -3.179 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.768 2.260 -4.307 1.00 0.00 C ATOM 410 CG2 ILE A 27 0.804 0.573 -2.452 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.735 1.233 -4.908 1.00 0.00 C ATOM 0 H ILE A 27 -2.125 2.872 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.032 0.463 -4.710 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.353 2.386 -2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.100 2.638 -5.081 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.325 3.114 -3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.689 1.053 -2.034 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.221 0.123 -1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.110 -0.201 -3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.310 1.699 -5.708 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.414 0.876 -4.134 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.169 0.393 -5.310 1.00 0.00 H new ATOM 423 N SER A 28 -2.376 0.349 -1.685 1.00 0.00 N ATOM 424 CA SER A 28 -2.909 -0.566 -0.684 1.00 0.00 C ATOM 425 C SER A 28 -3.915 -1.522 -1.314 1.00 0.00 C ATOM 426 O SER A 28 -3.929 -2.714 -1.010 1.00 0.00 O ATOM 427 CB SER A 28 -3.582 0.223 0.438 1.00 0.00 C ATOM 428 OG SER A 28 -4.615 1.030 -0.112 1.00 0.00 O ATOM 0 H SER A 28 -2.473 1.338 -1.454 1.00 0.00 H new ATOM 0 HA SER A 28 -2.083 -1.147 -0.273 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.994 -0.459 1.182 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.850 0.848 0.949 1.00 0.00 H new ATOM 0 HG SER A 28 -4.220 1.729 -0.674 1.00 0.00 H new ATOM 434 N LEU A 29 -4.754 -0.991 -2.194 1.00 0.00 N ATOM 435 CA LEU A 29 -5.763 -1.806 -2.861 1.00 0.00 C ATOM 436 C LEU A 29 -5.103 -2.866 -3.738 1.00 0.00 C ATOM 437 O LEU A 29 -5.463 -4.042 -3.684 1.00 0.00 O ATOM 438 CB LEU A 29 -6.668 -0.921 -3.718 1.00 0.00 C ATOM 439 CG LEU A 29 -8.134 -1.233 -3.408 1.00 0.00 C ATOM 440 CD1 LEU A 29 -9.039 -0.348 -4.267 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.422 -2.706 -3.718 1.00 0.00 C ATOM 0 H LEU A 29 -4.757 -0.007 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.362 -2.304 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.460 0.130 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.465 -1.092 -4.775 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.329 -1.038 -2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.083 -0.571 -4.045 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.837 0.700 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.843 -0.542 -5.322 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.466 -2.927 -3.497 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.225 -2.901 -4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.780 -3.339 -3.106 1.00 0.00 H new ATOM 453 N LEU A 30 -4.135 -2.441 -4.543 1.00 0.00 N ATOM 454 CA LEU A 30 -3.432 -3.361 -5.426 1.00 0.00 C ATOM 455 C LEU A 30 -2.781 -4.479 -4.621 1.00 0.00 C ATOM 456 O LEU A 30 -2.875 -5.652 -4.980 1.00 0.00 O ATOM 457 CB LEU A 30 -2.360 -2.609 -6.218 1.00 0.00 C ATOM 458 CG LEU A 30 -2.147 -3.294 -7.569 1.00 0.00 C ATOM 459 CD1 LEU A 30 -3.155 -2.756 -8.587 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.727 -3.013 -8.063 1.00 0.00 C ATOM 0 H LEU A 30 -3.822 -1.472 -4.602 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.154 -3.797 -6.117 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.664 -1.573 -6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.426 -2.589 -5.657 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.290 -4.369 -7.454 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.999 -3.247 -9.548 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.168 -2.956 -8.237 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.017 -1.681 -8.702 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.574 -3.501 -9.026 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.587 -1.938 -8.174 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.007 -3.400 -7.342 1.00 0.00 H new ATOM 472 N LEU A 31 -2.121 -4.109 -3.531 1.00 0.00 N ATOM 473 CA LEU A 31 -1.456 -5.092 -2.686 1.00 0.00 C ATOM 474 C LEU A 31 -2.464 -6.090 -2.133 1.00 0.00 C ATOM 475 O LEU A 31 -2.171 -7.279 -2.013 1.00 0.00 O ATOM 476 CB LEU A 31 -0.737 -4.390 -1.529 1.00 0.00 C ATOM 477 CG LEU A 31 0.740 -4.787 -1.511 1.00 0.00 C ATOM 478 CD1 LEU A 31 0.858 -6.304 -1.352 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.406 -4.356 -2.822 1.00 0.00 C ATOM 0 H LEU A 31 -2.032 -3.144 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.726 -5.629 -3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.830 -3.309 -1.635 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.206 -4.659 -0.582 1.00 0.00 H new ATOM 0 HG LEU A 31 1.237 -4.294 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.910 -6.588 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.388 -6.609 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.359 -6.797 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.458 -4.640 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.910 -4.846 -3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.324 -3.275 -2.934 1.00 0.00 H new ATOM 491 N THR A 32 -3.653 -5.600 -1.798 1.00 0.00 N ATOM 492 CA THR A 32 -4.696 -6.460 -1.260 1.00 0.00 C ATOM 493 C THR A 32 -5.081 -7.531 -2.275 1.00 0.00 C ATOM 494 O THR A 32 -5.177 -8.712 -1.941 1.00 0.00 O ATOM 495 CB THR A 32 -5.927 -5.624 -0.904 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.527 -4.501 -0.131 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.910 -6.478 -0.102 1.00 0.00 C ATOM 0 H THR A 32 -3.916 -4.619 -1.889 1.00 0.00 H new ATOM 0 HA THR A 32 -4.315 -6.947 -0.362 1.00 0.00 H new ATOM 0 HB THR A 32 -6.412 -5.280 -1.818 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.175 -3.804 -0.724 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.787 -5.882 0.152 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.216 -7.338 -0.698 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.429 -6.824 0.813 1.00 0.00 H new ATOM 505 N VAL A 33 -5.296 -7.112 -3.518 1.00 0.00 N ATOM 506 CA VAL A 33 -5.669 -8.046 -4.572 1.00 0.00 C ATOM 507 C VAL A 33 -4.518 -8.997 -4.877 1.00 0.00 C ATOM 508 O VAL A 33 -4.732 -10.185 -5.124 1.00 0.00 O ATOM 509 CB VAL A 33 -6.053 -7.279 -5.839 1.00 0.00 C ATOM 510 CG1 VAL A 33 -6.478 -8.266 -6.930 1.00 0.00 C ATOM 511 CG2 VAL A 33 -7.217 -6.336 -5.528 1.00 0.00 C ATOM 0 H VAL A 33 -5.219 -6.140 -3.818 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.524 -8.629 -4.229 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.196 -6.702 -6.186 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.751 -7.717 -7.831 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.651 -8.941 -7.153 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.335 -8.844 -6.584 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.492 -5.788 -6.429 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.072 -6.916 -5.180 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.917 -5.631 -4.753 1.00 0.00 H new ATOM 521 N LEU A 34 -3.298 -8.475 -4.863 1.00 0.00 N ATOM 522 CA LEU A 34 -2.127 -9.297 -5.144 1.00 0.00 C ATOM 523 C LEU A 34 -1.956 -10.369 -4.077 1.00 0.00 C ATOM 524 O LEU A 34 -1.831 -11.554 -4.389 1.00 0.00 O ATOM 525 CB LEU A 34 -0.885 -8.416 -5.167 1.00 0.00 C ATOM 526 CG LEU A 34 -0.898 -7.527 -6.423 1.00 0.00 C ATOM 527 CD1 LEU A 34 -0.068 -6.258 -6.184 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.300 -8.298 -7.606 1.00 0.00 C ATOM 0 H LEU A 34 -3.094 -7.496 -4.662 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.264 -9.779 -6.112 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.852 -7.795 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.012 -9.036 -5.159 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.929 -7.248 -6.643 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.085 -5.638 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.489 -5.700 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.961 -6.534 -5.954 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.310 -7.667 -8.494 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.727 -8.581 -7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.891 -9.195 -7.792 1.00 0.00 H new ATOM 540 N ALA A 35 -1.956 -9.949 -2.817 1.00 0.00 N ATOM 541 CA ALA A 35 -1.807 -10.888 -1.712 1.00 0.00 C ATOM 542 C ALA A 35 -2.901 -11.944 -1.775 1.00 0.00 C ATOM 543 O ALA A 35 -2.697 -13.091 -1.382 1.00 0.00 O ATOM 544 CB ALA A 35 -1.879 -10.146 -0.376 1.00 0.00 C ATOM 0 H ALA A 35 -2.057 -8.973 -2.537 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.835 -11.375 -1.795 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.767 -10.858 0.442 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.079 -9.407 -0.327 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.843 -9.644 -0.290 1.00 0.00 H new ATOM 550 N LEU A 36 -4.065 -11.541 -2.266 1.00 0.00 N ATOM 551 CA LEU A 36 -5.194 -12.465 -2.368 1.00 0.00 C ATOM 552 C LEU A 36 -4.929 -13.528 -3.427 1.00 0.00 C ATOM 553 O LEU A 36 -5.063 -14.725 -3.168 1.00 0.00 O ATOM 554 CB LEU A 36 -6.476 -11.697 -2.716 1.00 0.00 C ATOM 555 CG LEU A 36 -7.469 -11.773 -1.551 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.864 -13.231 -1.299 1.00 0.00 C ATOM 557 CD2 LEU A 36 -6.823 -11.191 -0.290 1.00 0.00 C ATOM 0 H LEU A 36 -4.255 -10.595 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.319 -12.957 -1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.238 -10.656 -2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.927 -12.115 -3.616 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.361 -11.199 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.570 -13.279 -0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.329 -13.642 -2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.975 -13.811 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.529 -11.245 0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.929 -11.763 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.551 -10.151 -0.468 1.00 0.00 H new ATOM 569 N LEU A 37 -4.551 -13.086 -4.618 1.00 0.00 N ATOM 570 CA LEU A 37 -4.268 -14.008 -5.707 1.00 0.00 C ATOM 571 C LEU A 37 -3.115 -14.933 -5.332 1.00 0.00 C ATOM 572 O LEU A 37 -3.131 -16.121 -5.651 1.00 0.00 O ATOM 573 CB LEU A 37 -3.910 -13.228 -6.971 1.00 0.00 C ATOM 574 CG LEU A 37 -5.185 -12.668 -7.603 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.876 -11.330 -8.277 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.710 -13.656 -8.648 1.00 0.00 C ATOM 0 H LEU A 37 -4.434 -12.100 -4.853 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.158 -14.609 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.225 -12.416 -6.728 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.396 -13.878 -7.679 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.939 -12.519 -6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.785 -10.931 -8.727 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.500 -10.627 -7.534 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.122 -11.478 -9.051 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.619 -13.259 -9.100 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.955 -13.804 -9.421 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.930 -14.610 -8.169 1.00 0.00 H new ATOM 588 N SER A 38 -2.118 -14.379 -4.650 1.00 0.00 N ATOM 589 CA SER A 38 -0.960 -15.165 -4.234 1.00 0.00 C ATOM 590 C SER A 38 -1.380 -16.261 -3.260 1.00 0.00 C ATOM 591 O SER A 38 -0.953 -17.410 -3.380 1.00 0.00 O ATOM 592 CB SER A 38 0.076 -14.259 -3.569 1.00 0.00 C ATOM 593 OG SER A 38 -0.061 -14.346 -2.157 1.00 0.00 O ATOM 0 H SER A 38 -2.087 -13.397 -4.375 1.00 0.00 H new ATOM 0 HA SER A 38 -0.522 -15.628 -5.118 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.081 -14.557 -3.867 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.062 -13.228 -3.896 1.00 0.00 H new ATOM 0 HG SER A 38 -0.880 -13.886 -1.879 1.00 0.00 H new ATOM 599 N HIS A 39 -2.218 -15.899 -2.293 1.00 0.00 N ATOM 600 CA HIS A 39 -2.688 -16.862 -1.303 1.00 0.00 C ATOM 601 C HIS A 39 -3.433 -18.009 -1.982 1.00 0.00 C ATOM 602 O HIS A 39 -3.278 -19.171 -1.604 1.00 0.00 O ATOM 603 CB HIS A 39 -3.616 -16.170 -0.303 1.00 0.00 C ATOM 604 CG HIS A 39 -4.134 -17.180 0.683 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.523 -17.397 1.908 1.00 0.00 N ATOM 606 CD2 HIS A 39 -5.203 -18.039 0.641 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.222 -18.353 2.547 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.257 -18.779 1.818 1.00 0.00 N ATOM 0 H HIS A 39 -2.583 -14.954 -2.174 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.823 -17.267 -0.777 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.079 -15.378 0.220 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.447 -15.699 -0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.898 -18.127 -0.181 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.976 -18.730 3.529 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.940 -19.493 2.070 1.00 0.00 H new ATOM 616 N ARG A 40 -4.237 -17.674 -2.984 1.00 0.00 N ATOM 617 CA ARG A 40 -4.998 -18.686 -3.707 1.00 0.00 C ATOM 618 C ARG A 40 -4.065 -19.582 -4.516 1.00 0.00 C ATOM 619 O ARG A 40 -4.194 -20.808 -4.495 1.00 0.00 O ATOM 620 CB ARG A 40 -6.002 -18.013 -4.646 1.00 0.00 C ATOM 621 CG ARG A 40 -6.914 -19.072 -5.266 1.00 0.00 C ATOM 622 CD ARG A 40 -7.976 -18.391 -6.128 1.00 0.00 C ATOM 623 NE ARG A 40 -8.181 -19.140 -7.363 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.209 -18.879 -8.164 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.057 -17.937 -7.851 1.00 0.00 N ATOM 626 NH2 ARG A 40 -9.370 -19.562 -9.263 1.00 0.00 N ATOM 0 H ARG A 40 -4.378 -16.719 -3.312 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.533 -19.298 -2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.597 -17.283 -4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.474 -17.469 -5.430 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.327 -19.763 -5.872 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.390 -19.661 -4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.913 -18.323 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.667 -17.372 -6.360 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.523 -19.877 -7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.930 -17.402 -6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.846 -17.736 -8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.707 -20.297 -9.508 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.159 -19.361 -9.877 1.00 0.00 H new ATOM 640 N ARG A 41 -3.128 -18.966 -5.227 1.00 0.00 N ATOM 641 CA ARG A 41 -2.180 -19.719 -6.039 1.00 0.00 C ATOM 642 C ARG A 41 -1.441 -20.744 -5.186 1.00 0.00 C ATOM 643 O ARG A 41 -1.206 -21.872 -5.618 1.00 0.00 O ATOM 644 CB ARG A 41 -1.170 -18.766 -6.681 1.00 0.00 C ATOM 645 CG ARG A 41 -1.116 -19.019 -8.189 1.00 0.00 C ATOM 646 CD ARG A 41 -0.698 -20.467 -8.452 1.00 0.00 C ATOM 647 NE ARG A 41 0.279 -20.522 -9.532 1.00 0.00 N ATOM 648 CZ ARG A 41 1.546 -20.174 -9.332 1.00 0.00 C ATOM 649 NH1 ARG A 41 1.934 -19.773 -8.152 1.00 0.00 N ATOM 650 NH2 ARG A 41 2.402 -20.232 -10.316 1.00 0.00 N ATOM 0 H ARG A 41 -3.005 -17.954 -5.258 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.734 -20.242 -6.819 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.454 -17.732 -6.485 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.184 -18.914 -6.241 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.091 -18.825 -8.636 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.409 -18.335 -8.658 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.274 -20.901 -7.546 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.572 -21.064 -8.712 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.015 -20.833 -10.458 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.265 -19.727 -7.384 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.906 -19.506 -7.998 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.098 -20.544 -11.238 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.374 -19.965 -10.162 1.00 0.00 H new ATOM 664 N THR A 42 -1.079 -20.344 -3.971 1.00 0.00 N ATOM 665 CA THR A 42 -0.366 -21.238 -3.064 1.00 0.00 C ATOM 666 C THR A 42 -1.256 -22.409 -2.661 1.00 0.00 C ATOM 667 O THR A 42 -0.826 -23.562 -2.678 1.00 0.00 O ATOM 668 CB THR A 42 0.070 -20.470 -1.813 1.00 0.00 C ATOM 669 OG1 THR A 42 -1.078 -20.020 -1.111 1.00 0.00 O ATOM 670 CG2 THR A 42 0.927 -19.272 -2.219 1.00 0.00 C ATOM 0 H THR A 42 -1.265 -19.415 -3.594 1.00 0.00 H new ATOM 0 HA THR A 42 0.514 -21.625 -3.578 1.00 0.00 H new ATOM 0 HB THR A 42 0.654 -21.127 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.765 -19.740 -1.752 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.236 -18.727 -1.327 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.810 -19.621 -2.755 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.348 -18.612 -2.865 1.00 0.00 H new ATOM 678 N LEU A 43 -2.498 -22.107 -2.300 1.00 0.00 N ATOM 679 CA LEU A 43 -3.439 -23.144 -1.895 1.00 0.00 C ATOM 680 C LEU A 43 -3.571 -24.204 -2.982 1.00 0.00 C ATOM 681 O LEU A 43 -3.690 -25.394 -2.692 1.00 0.00 O ATOM 682 CB LEU A 43 -4.809 -22.524 -1.611 1.00 0.00 C ATOM 683 CG LEU A 43 -5.023 -22.424 -0.100 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.239 -21.542 0.186 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.260 -23.821 0.482 1.00 0.00 C ATOM 0 H LEU A 43 -2.875 -21.159 -2.279 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.061 -23.618 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.873 -21.535 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.595 -23.131 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.137 -21.986 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.392 -21.471 1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.070 -20.546 -0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.123 -21.980 -0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.412 -23.746 1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.144 -24.262 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.393 -24.451 0.281 1.00 0.00 H new