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 94:sc= 0.0312 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 98:sc= 1.22 USER MOD Single : A 32 THR OG1 : rot 68:sc= 0.901 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.5) USER MOD Single : A 42 THR OG1 : rot 73:sc= 0.437 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.745 18.434 -2.170 1.00 0.00 N ATOM 212 CA LEU A 16 -2.415 17.883 -1.948 1.00 0.00 C ATOM 213 C LEU A 16 -2.497 16.556 -1.203 1.00 0.00 C ATOM 214 O LEU A 16 -1.885 15.564 -1.605 1.00 0.00 O ATOM 215 CB LEU A 16 -1.571 18.871 -1.143 1.00 0.00 C ATOM 216 CG LEU A 16 -1.403 20.168 -1.938 1.00 0.00 C ATOM 217 CD1 LEU A 16 -1.658 21.363 -1.019 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.020 20.252 -2.499 1.00 0.00 C ATOM 0 HA LEU A 16 -1.949 17.710 -2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.050 19.078 -0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.595 18.438 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.116 20.180 -2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.539 22.288 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.672 21.308 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.945 21.347 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.134 21.177 -3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.736 20.238 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.203 19.401 -3.155 1.00 0.00 H new ATOM 230 N ILE A 17 -3.258 16.544 -0.116 1.00 0.00 N ATOM 231 CA ILE A 17 -3.409 15.333 0.675 1.00 0.00 C ATOM 232 C ILE A 17 -4.188 14.279 -0.102 1.00 0.00 C ATOM 233 O ILE A 17 -3.902 13.090 0.003 1.00 0.00 O ATOM 234 CB ILE A 17 -4.136 15.643 1.980 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.177 16.344 2.943 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.635 14.342 2.614 1.00 0.00 C ATOM 237 CD1 ILE A 17 -3.975 16.960 4.095 1.00 0.00 C ATOM 0 H ILE A 17 -3.775 17.351 0.234 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.415 14.946 0.898 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.986 16.293 1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.448 15.632 3.330 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.618 17.119 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.154 14.567 3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.320 13.843 1.929 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.787 13.689 2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.294 17.460 4.783 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.687 17.684 3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.514 16.175 4.625 1.00 0.00 H new ATOM 249 N LEU A 18 -5.170 14.714 -0.887 1.00 0.00 N ATOM 250 CA LEU A 18 -5.961 13.777 -1.665 1.00 0.00 C ATOM 251 C LEU A 18 -5.067 13.020 -2.634 1.00 0.00 C ATOM 252 O LEU A 18 -5.223 11.815 -2.830 1.00 0.00 O ATOM 253 CB LEU A 18 -7.060 14.552 -2.418 1.00 0.00 C ATOM 254 CG LEU A 18 -7.219 14.047 -3.863 1.00 0.00 C ATOM 255 CD1 LEU A 18 -7.677 12.588 -3.851 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.270 14.890 -4.596 1.00 0.00 C ATOM 0 H LEU A 18 -5.431 15.694 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.431 13.049 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.007 14.448 -1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.816 15.614 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.260 14.130 -4.373 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.789 12.233 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.936 11.978 -3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.634 12.511 -3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.378 14.528 -5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.226 14.809 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.953 15.933 -4.612 1.00 0.00 H new ATOM 268 N THR A 19 -4.147 13.750 -3.257 1.00 0.00 N ATOM 269 CA THR A 19 -3.244 13.154 -4.233 1.00 0.00 C ATOM 270 C THR A 19 -2.385 12.080 -3.582 1.00 0.00 C ATOM 271 O THR A 19 -2.268 10.972 -4.101 1.00 0.00 O ATOM 272 CB THR A 19 -2.350 14.233 -4.852 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.088 15.439 -4.986 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.872 13.772 -6.232 1.00 0.00 C ATOM 0 H THR A 19 -4.008 14.749 -3.104 1.00 0.00 H new ATOM 0 HA THR A 19 -3.842 12.692 -5.018 1.00 0.00 H new ATOM 0 HB THR A 19 -1.488 14.403 -4.207 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.937 16.004 -4.200 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.236 14.540 -6.672 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.306 12.846 -6.130 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.734 13.601 -6.877 1.00 0.00 H new ATOM 282 N LEU A 20 -1.792 12.417 -2.448 1.00 0.00 N ATOM 283 CA LEU A 20 -0.944 11.473 -1.733 1.00 0.00 C ATOM 284 C LEU A 20 -1.774 10.309 -1.197 1.00 0.00 C ATOM 285 O LEU A 20 -1.308 9.170 -1.162 1.00 0.00 O ATOM 286 CB LEU A 20 -0.240 12.182 -0.575 1.00 0.00 C ATOM 287 CG LEU A 20 1.183 12.557 -0.992 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.133 13.474 -2.215 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.874 13.286 0.161 1.00 0.00 C ATOM 0 H LEU A 20 -1.880 13.331 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.198 11.082 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.795 13.077 -0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.214 11.533 0.300 1.00 0.00 H new ATOM 0 HG LEU A 20 1.739 11.653 -1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.147 13.741 -2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.639 12.957 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.577 14.379 -1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.888 13.554 -0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.316 14.190 0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.910 12.634 1.034 1.00 0.00 H new ATOM 301 N SER A 21 -3.002 10.606 -0.781 1.00 0.00 N ATOM 302 CA SER A 21 -3.889 9.580 -0.249 1.00 0.00 C ATOM 303 C SER A 21 -4.276 8.590 -1.341 1.00 0.00 C ATOM 304 O SER A 21 -4.169 7.380 -1.158 1.00 0.00 O ATOM 305 CB SER A 21 -5.150 10.225 0.325 1.00 0.00 C ATOM 306 OG SER A 21 -5.842 9.274 1.122 1.00 0.00 O ATOM 0 H SER A 21 -3.402 11.544 -0.802 1.00 0.00 H new ATOM 0 HA SER A 21 -3.362 9.046 0.542 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.886 11.096 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.792 10.576 -0.482 1.00 0.00 H new ATOM 0 HG SER A 21 -6.651 9.685 1.493 1.00 0.00 H new ATOM 312 N LEU A 22 -4.731 9.108 -2.475 1.00 0.00 N ATOM 313 CA LEU A 22 -5.131 8.248 -3.583 1.00 0.00 C ATOM 314 C LEU A 22 -4.019 7.269 -3.935 1.00 0.00 C ATOM 315 O LEU A 22 -4.268 6.075 -4.110 1.00 0.00 O ATOM 316 CB LEU A 22 -5.468 9.096 -4.810 1.00 0.00 C ATOM 317 CG LEU A 22 -6.950 8.935 -5.153 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.805 9.432 -3.984 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.272 9.756 -6.403 1.00 0.00 C ATOM 0 H LEU A 22 -4.832 10.108 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.012 7.685 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.241 10.144 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.853 8.790 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.168 7.883 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.861 9.316 -4.230 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.575 8.850 -3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.589 10.484 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.328 9.643 -6.650 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.054 10.807 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.665 9.403 -7.236 1.00 0.00 H new ATOM 331 N ILE A 23 -2.798 7.777 -4.041 1.00 0.00 N ATOM 332 CA ILE A 23 -1.660 6.929 -4.376 1.00 0.00 C ATOM 333 C ILE A 23 -1.513 5.808 -3.353 1.00 0.00 C ATOM 334 O ILE A 23 -1.467 4.631 -3.709 1.00 0.00 O ATOM 335 CB ILE A 23 -0.377 7.775 -4.429 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.092 8.181 -5.877 1.00 0.00 C ATOM 337 CG2 ILE A 23 0.825 6.984 -3.888 1.00 0.00 C ATOM 338 CD1 ILE A 23 -1.322 8.863 -6.480 1.00 0.00 C ATOM 0 H ILE A 23 -2.571 8.762 -3.902 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.830 6.481 -5.355 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.525 8.660 -3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.763 8.856 -5.913 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.172 7.302 -6.465 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.720 7.604 -3.936 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.637 6.698 -2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.972 6.088 -4.491 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.111 9.149 -7.510 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.166 8.174 -6.460 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.566 9.753 -5.899 1.00 0.00 H new ATOM 350 N LEU A 24 -1.423 6.183 -2.082 1.00 0.00 N ATOM 351 CA LEU A 24 -1.262 5.205 -1.014 1.00 0.00 C ATOM 352 C LEU A 24 -2.418 4.218 -1.012 1.00 0.00 C ATOM 353 O LEU A 24 -2.232 3.030 -0.764 1.00 0.00 O ATOM 354 CB LEU A 24 -1.192 5.928 0.336 1.00 0.00 C ATOM 355 CG LEU A 24 0.271 6.071 0.770 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.359 6.983 1.996 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.850 4.696 1.123 1.00 0.00 C ATOM 0 H LEU A 24 -1.459 7.153 -1.767 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.338 4.652 -1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.656 6.911 0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.752 5.371 1.087 1.00 0.00 H new ATOM 0 HG LEU A 24 0.841 6.504 -0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.401 7.082 2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.042 7.966 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.219 6.551 2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.890 4.807 1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.275 4.258 1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.797 4.044 0.251 1.00 0.00 H new ATOM 369 N VAL A 25 -3.605 4.723 -1.295 1.00 0.00 N ATOM 370 CA VAL A 25 -4.792 3.881 -1.327 1.00 0.00 C ATOM 371 C VAL A 25 -4.689 2.865 -2.456 1.00 0.00 C ATOM 372 O VAL A 25 -4.853 1.664 -2.239 1.00 0.00 O ATOM 373 CB VAL A 25 -6.045 4.739 -1.518 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.260 3.830 -1.714 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.260 5.611 -0.278 1.00 0.00 C ATOM 0 H VAL A 25 -3.775 5.707 -1.505 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.864 3.351 -0.377 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.919 5.375 -2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.153 4.440 -1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.109 3.206 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.385 3.195 -0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.152 6.222 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.386 4.974 0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.395 6.258 -0.134 1.00 0.00 H new ATOM 385 N LEU A 26 -4.414 3.353 -3.659 1.00 0.00 N ATOM 386 CA LEU A 26 -4.288 2.479 -4.817 1.00 0.00 C ATOM 387 C LEU A 26 -3.158 1.475 -4.608 1.00 0.00 C ATOM 388 O LEU A 26 -3.324 0.280 -4.854 1.00 0.00 O ATOM 389 CB LEU A 26 -4.008 3.308 -6.070 1.00 0.00 C ATOM 390 CG LEU A 26 -5.328 3.775 -6.683 1.00 0.00 C ATOM 391 CD1 LEU A 26 -5.114 5.100 -7.416 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.829 2.720 -7.672 1.00 0.00 C ATOM 0 H LEU A 26 -4.275 4.344 -3.857 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.225 1.937 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.388 4.168 -5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.450 2.714 -6.794 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.066 3.915 -5.893 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.057 5.431 -7.852 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.756 5.852 -6.712 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.376 4.963 -8.207 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.770 3.051 -8.111 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.090 2.581 -8.461 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.984 1.776 -7.150 1.00 0.00 H new ATOM 404 N ILE A 27 -2.011 1.967 -4.155 1.00 0.00 N ATOM 405 CA ILE A 27 -0.862 1.100 -3.921 1.00 0.00 C ATOM 406 C ILE A 27 -1.195 0.051 -2.866 1.00 0.00 C ATOM 407 O ILE A 27 -0.995 -1.144 -3.081 1.00 0.00 O ATOM 408 CB ILE A 27 0.341 1.929 -3.457 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.064 2.511 -4.678 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.305 1.053 -2.651 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.097 1.513 -5.212 1.00 0.00 C ATOM 0 H ILE A 27 -1.852 2.952 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.614 0.599 -4.856 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.010 2.742 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.341 2.748 -5.458 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.557 3.444 -4.406 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.156 1.652 -2.326 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.789 0.652 -1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.657 0.231 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.602 1.940 -6.078 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.830 1.297 -4.435 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.595 0.590 -5.503 1.00 0.00 H new ATOM 423 N SER A 28 -1.693 0.507 -1.723 1.00 0.00 N ATOM 424 CA SER A 28 -2.038 -0.407 -0.642 1.00 0.00 C ATOM 425 C SER A 28 -2.959 -1.512 -1.147 1.00 0.00 C ATOM 426 O SER A 28 -2.785 -2.684 -0.809 1.00 0.00 O ATOM 427 CB SER A 28 -2.724 0.357 0.489 1.00 0.00 C ATOM 428 OG SER A 28 -1.806 1.289 1.047 1.00 0.00 O ATOM 0 H SER A 28 -1.865 1.492 -1.522 1.00 0.00 H new ATOM 0 HA SER A 28 -1.120 -0.860 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.604 0.877 0.111 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.068 -0.337 1.256 1.00 0.00 H new ATOM 0 HG SER A 28 -1.965 2.176 0.661 1.00 0.00 H new ATOM 434 N LEU A 29 -3.938 -1.129 -1.959 1.00 0.00 N ATOM 435 CA LEU A 29 -4.884 -2.092 -2.508 1.00 0.00 C ATOM 436 C LEU A 29 -4.162 -3.132 -3.358 1.00 0.00 C ATOM 437 O LEU A 29 -4.416 -4.331 -3.241 1.00 0.00 O ATOM 438 CB LEU A 29 -5.928 -1.367 -3.363 1.00 0.00 C ATOM 439 CG LEU A 29 -7.133 -0.995 -2.497 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.840 0.220 -3.103 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.105 -2.176 -2.445 1.00 0.00 C ATOM 0 H LEU A 29 -4.097 -0.164 -2.250 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.379 -2.599 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.493 -0.470 -3.803 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.244 -2.005 -4.188 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.797 -0.755 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.699 0.486 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.148 1.061 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.177 -0.021 -4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.964 -1.913 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.442 -2.415 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.602 -3.043 -2.016 1.00 0.00 H new ATOM 453 N LEU A 30 -3.258 -2.667 -4.212 1.00 0.00 N ATOM 454 CA LEU A 30 -2.505 -3.569 -5.074 1.00 0.00 C ATOM 455 C LEU A 30 -1.645 -4.515 -4.243 1.00 0.00 C ATOM 456 O LEU A 30 -1.595 -5.716 -4.509 1.00 0.00 O ATOM 457 CB LEU A 30 -1.614 -2.762 -6.022 1.00 0.00 C ATOM 458 CG LEU A 30 -1.115 -3.668 -7.150 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.009 -3.493 -8.378 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.325 -3.289 -7.515 1.00 0.00 C ATOM 0 H LEU A 30 -3.030 -1.679 -4.326 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.212 -4.160 -5.656 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.172 -1.922 -6.436 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.768 -2.344 -5.476 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.146 -4.706 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.654 -4.138 -9.182 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.034 -3.762 -8.123 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.977 -2.454 -8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.679 -3.935 -8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.356 -2.250 -7.845 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.966 -3.412 -6.642 1.00 0.00 H new ATOM 472 N LEU A 31 -0.972 -3.966 -3.235 1.00 0.00 N ATOM 473 CA LEU A 31 -0.116 -4.767 -2.371 1.00 0.00 C ATOM 474 C LEU A 31 -0.911 -5.899 -1.730 1.00 0.00 C ATOM 475 O LEU A 31 -0.446 -7.037 -1.660 1.00 0.00 O ATOM 476 CB LEU A 31 0.497 -3.883 -1.284 1.00 0.00 C ATOM 477 CG LEU A 31 1.322 -4.748 -0.332 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.650 -4.053 -0.022 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.543 -4.956 0.968 1.00 0.00 C ATOM 0 H LEU A 31 -1.004 -2.974 -2.999 1.00 0.00 H new ATOM 0 HA LEU A 31 0.680 -5.200 -2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.127 -3.117 -1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.289 -3.366 -0.734 1.00 0.00 H new ATOM 0 HG LEU A 31 1.520 -5.712 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.235 -4.673 0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.207 -3.903 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.455 -3.088 0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.129 -5.573 1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.346 -3.990 1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.402 -5.454 0.750 1.00 0.00 H new ATOM 491 N THR A 32 -2.113 -5.574 -1.263 1.00 0.00 N ATOM 492 CA THR A 32 -2.968 -6.569 -0.629 1.00 0.00 C ATOM 493 C THR A 32 -3.403 -7.617 -1.647 1.00 0.00 C ATOM 494 O THR A 32 -3.387 -8.812 -1.364 1.00 0.00 O ATOM 495 CB THR A 32 -4.202 -5.893 -0.029 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.449 -4.669 -0.707 1.00 0.00 O ATOM 497 CG2 THR A 32 -3.962 -5.613 1.456 1.00 0.00 C ATOM 0 H THR A 32 -2.513 -4.637 -1.311 1.00 0.00 H new ATOM 0 HA THR A 32 -2.403 -7.058 0.165 1.00 0.00 H new ATOM 0 HB THR A 32 -5.064 -6.551 -0.139 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.721 -4.855 -1.630 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.842 -5.131 1.882 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.774 -6.551 1.977 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.099 -4.956 1.568 1.00 0.00 H new ATOM 505 N VAL A 33 -3.792 -7.160 -2.831 1.00 0.00 N ATOM 506 CA VAL A 33 -4.232 -8.072 -3.882 1.00 0.00 C ATOM 507 C VAL A 33 -3.156 -9.109 -4.187 1.00 0.00 C ATOM 508 O VAL A 33 -3.442 -10.300 -4.299 1.00 0.00 O ATOM 509 CB VAL A 33 -4.556 -7.287 -5.152 1.00 0.00 C ATOM 510 CG1 VAL A 33 -4.890 -8.261 -6.283 1.00 0.00 C ATOM 511 CG2 VAL A 33 -5.759 -6.376 -4.896 1.00 0.00 C ATOM 0 H VAL A 33 -3.812 -6.173 -3.087 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.126 -8.588 -3.532 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.694 -6.683 -5.434 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.121 -7.701 -7.189 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.035 -8.912 -6.467 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.752 -8.865 -6.000 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.990 -5.816 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.620 -6.981 -4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.524 -5.681 -4.090 1.00 0.00 H new ATOM 521 N LEU A 34 -1.920 -8.650 -4.328 1.00 0.00 N ATOM 522 CA LEU A 34 -0.811 -9.550 -4.627 1.00 0.00 C ATOM 523 C LEU A 34 -0.678 -10.626 -3.556 1.00 0.00 C ATOM 524 O LEU A 34 -0.614 -11.817 -3.861 1.00 0.00 O ATOM 525 CB LEU A 34 0.481 -8.751 -4.679 1.00 0.00 C ATOM 526 CG LEU A 34 0.543 -7.949 -5.987 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.261 -6.617 -5.753 1.00 0.00 C ATOM 528 CD2 LEU A 34 1.309 -8.749 -7.043 1.00 0.00 C ATOM 0 H LEU A 34 -1.659 -7.668 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.006 -10.029 -5.586 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.537 -8.076 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.337 -9.422 -4.612 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.473 -7.757 -6.331 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.300 -6.056 -6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.720 -6.039 -5.004 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.275 -6.807 -5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.352 -8.179 -7.971 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.321 -8.943 -6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.800 -9.696 -7.222 1.00 0.00 H new ATOM 540 N ALA A 35 -0.634 -10.197 -2.298 1.00 0.00 N ATOM 541 CA ALA A 35 -0.506 -11.132 -1.190 1.00 0.00 C ATOM 542 C ALA A 35 -1.706 -12.063 -1.158 1.00 0.00 C ATOM 543 O ALA A 35 -1.597 -13.230 -0.776 1.00 0.00 O ATOM 544 CB ALA A 35 -0.407 -10.374 0.137 1.00 0.00 C ATOM 0 H ALA A 35 -0.685 -9.216 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 35 0.402 -11.718 -1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.312 -11.086 0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.466 -9.722 0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.305 -9.773 0.281 1.00 0.00 H new ATOM 550 N LEU A 36 -2.853 -11.534 -1.566 1.00 0.00 N ATOM 551 CA LEU A 36 -4.083 -12.323 -1.579 1.00 0.00 C ATOM 552 C LEU A 36 -4.033 -13.383 -2.674 1.00 0.00 C ATOM 553 O LEU A 36 -4.376 -14.543 -2.446 1.00 0.00 O ATOM 554 CB LEU A 36 -5.296 -11.416 -1.804 1.00 0.00 C ATOM 555 CG LEU A 36 -6.552 -12.096 -1.252 1.00 0.00 C ATOM 556 CD1 LEU A 36 -6.704 -11.781 0.240 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.780 -11.581 -2.005 1.00 0.00 C ATOM 0 H LEU A 36 -2.959 -10.573 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.176 -12.817 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.142 -10.456 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.418 -11.211 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.463 -13.174 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.600 -12.268 0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.831 -12.147 0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.790 -10.703 0.377 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.676 -12.064 -1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.862 -10.502 -1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.679 -11.810 -3.066 1.00 0.00 H new ATOM 569 N LEU A 37 -3.603 -12.976 -3.863 1.00 0.00 N ATOM 570 CA LEU A 37 -3.513 -13.896 -4.989 1.00 0.00 C ATOM 571 C LEU A 37 -2.439 -14.948 -4.730 1.00 0.00 C ATOM 572 O LEU A 37 -2.617 -16.123 -5.056 1.00 0.00 O ATOM 573 CB LEU A 37 -3.179 -13.123 -6.266 1.00 0.00 C ATOM 574 CG LEU A 37 -4.374 -13.161 -7.221 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.132 -12.191 -8.381 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.539 -14.578 -7.772 1.00 0.00 C ATOM 0 H LEU A 37 -3.313 -12.020 -4.071 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.474 -14.396 -5.109 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.929 -12.090 -6.022 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.303 -13.558 -6.747 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.277 -12.869 -6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.983 -12.218 -9.061 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.011 -11.180 -7.991 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.229 -12.483 -8.917 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.390 -14.607 -8.453 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.635 -14.867 -8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.710 -15.271 -6.948 1.00 0.00 H new ATOM 588 N SER A 38 -1.326 -14.522 -4.144 1.00 0.00 N ATOM 589 CA SER A 38 -0.233 -15.438 -3.848 1.00 0.00 C ATOM 590 C SER A 38 -0.710 -16.563 -2.937 1.00 0.00 C ATOM 591 O SER A 38 -0.396 -17.731 -3.159 1.00 0.00 O ATOM 592 CB SER A 38 0.913 -14.684 -3.177 1.00 0.00 C ATOM 593 OG SER A 38 2.119 -15.420 -3.338 1.00 0.00 O ATOM 0 H SER A 38 -1.158 -13.555 -3.866 1.00 0.00 H new ATOM 0 HA SER A 38 0.119 -15.870 -4.785 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.018 -13.692 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.699 -14.542 -2.118 1.00 0.00 H new ATOM 0 HG SER A 38 2.856 -14.937 -2.910 1.00 0.00 H new ATOM 599 N HIS A 39 -1.471 -16.203 -1.908 1.00 0.00 N ATOM 600 CA HIS A 39 -1.983 -17.194 -0.969 1.00 0.00 C ATOM 601 C HIS A 39 -2.950 -18.145 -1.666 1.00 0.00 C ATOM 602 O HIS A 39 -2.858 -19.364 -1.508 1.00 0.00 O ATOM 603 CB HIS A 39 -2.698 -16.495 0.190 1.00 0.00 C ATOM 604 CG HIS A 39 -1.850 -16.576 1.430 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.228 -17.751 1.825 1.00 0.00 N ATOM 606 CD2 HIS A 39 -1.507 -15.638 2.371 1.00 0.00 C ATOM 607 CE1 HIS A 39 -0.551 -17.490 2.958 1.00 0.00 C ATOM 608 NE2 HIS A 39 -0.688 -16.217 3.335 1.00 0.00 N ATOM 0 H HIS A 39 -1.745 -15.242 -1.705 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.141 -17.769 -0.583 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.890 -15.452 -0.064 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.666 -16.963 0.368 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.825 -14.606 2.364 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.032 -18.222 3.497 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.280 -15.766 4.154 1.00 0.00 H new ATOM 616 N ARG A 40 -3.876 -17.580 -2.435 1.00 0.00 N ATOM 617 CA ARG A 40 -4.857 -18.387 -3.149 1.00 0.00 C ATOM 618 C ARG A 40 -4.159 -19.377 -4.077 1.00 0.00 C ATOM 619 O ARG A 40 -4.570 -20.531 -4.192 1.00 0.00 O ATOM 620 CB ARG A 40 -5.784 -17.483 -3.968 1.00 0.00 C ATOM 621 CG ARG A 40 -7.198 -17.525 -3.382 1.00 0.00 C ATOM 622 CD ARG A 40 -8.132 -16.676 -4.246 1.00 0.00 C ATOM 623 NE ARG A 40 -8.837 -15.701 -3.421 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.315 -14.576 -3.943 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.158 -14.328 -5.214 1.00 0.00 N ATOM 626 NH2 ARG A 40 -9.942 -13.719 -3.183 1.00 0.00 N ATOM 0 H ARG A 40 -3.967 -16.574 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.446 -18.941 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.408 -16.460 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.801 -17.810 -5.008 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.556 -18.554 -3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.191 -17.150 -2.359 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.558 -16.163 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.850 -17.318 -4.756 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.965 -15.886 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.668 -14.998 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.525 -13.465 -5.614 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.065 -13.913 -2.189 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.309 -12.856 -3.583 1.00 0.00 H new ATOM 640 N ARG A 41 -3.099 -18.918 -4.735 1.00 0.00 N ATOM 641 CA ARG A 41 -2.353 -19.773 -5.648 1.00 0.00 C ATOM 642 C ARG A 41 -1.711 -20.932 -4.893 1.00 0.00 C ATOM 643 O ARG A 41 -1.748 -22.077 -5.347 1.00 0.00 O ATOM 644 CB ARG A 41 -1.269 -18.960 -6.357 1.00 0.00 C ATOM 645 CG ARG A 41 -1.907 -18.094 -7.443 1.00 0.00 C ATOM 646 CD ARG A 41 -0.924 -17.008 -7.875 1.00 0.00 C ATOM 647 NE ARG A 41 -1.503 -16.194 -8.938 1.00 0.00 N ATOM 648 CZ ARG A 41 -1.011 -14.995 -9.231 1.00 0.00 C ATOM 649 NH1 ARG A 41 0.009 -14.527 -8.565 1.00 0.00 N ATOM 650 NH2 ARG A 41 -1.547 -14.286 -10.187 1.00 0.00 N ATOM 0 H ARG A 41 -2.740 -17.967 -4.653 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.046 -20.175 -6.387 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.743 -18.331 -5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.529 -19.628 -6.798 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.183 -18.710 -8.299 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.824 -17.640 -7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.670 -16.378 -7.023 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.003 -17.464 -8.221 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.299 -16.551 -9.466 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.429 -15.082 -7.819 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.386 -13.607 -8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.343 -14.652 -10.709 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.170 -13.366 -10.412 1.00 0.00 H new ATOM 664 N THR A 42 -1.122 -20.628 -3.741 1.00 0.00 N ATOM 665 CA THR A 42 -0.475 -21.654 -2.930 1.00 0.00 C ATOM 666 C THR A 42 -1.445 -22.792 -2.632 1.00 0.00 C ATOM 667 O THR A 42 -1.114 -23.965 -2.810 1.00 0.00 O ATOM 668 CB THR A 42 0.020 -21.044 -1.615 1.00 0.00 C ATOM 669 OG1 THR A 42 0.533 -19.742 -1.862 1.00 0.00 O ATOM 670 CG2 THR A 42 1.121 -21.926 -1.025 1.00 0.00 C ATOM 0 H THR A 42 -1.079 -19.687 -3.350 1.00 0.00 H new ATOM 0 HA THR A 42 0.373 -22.052 -3.488 1.00 0.00 H new ATOM 0 HB THR A 42 -0.808 -20.980 -0.909 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.209 -19.126 -2.036 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.473 -21.492 -0.089 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.725 -22.924 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.951 -21.992 -1.729 1.00 0.00 H new ATOM 678 N LEU A 43 -2.642 -22.438 -2.177 1.00 0.00 N ATOM 679 CA LEU A 43 -3.652 -23.441 -1.857 1.00 0.00 C ATOM 680 C LEU A 43 -4.077 -24.194 -3.113 1.00 0.00 C ATOM 681 O LEU A 43 -4.234 -25.415 -3.093 1.00 0.00 O ATOM 682 CB LEU A 43 -4.873 -22.768 -1.225 1.00 0.00 C ATOM 683 CG LEU A 43 -5.157 -23.401 0.139 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.343 -22.690 0.794 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.493 -24.883 -0.049 1.00 0.00 C ATOM 0 H LEU A 43 -2.935 -21.473 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.222 -24.151 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.694 -21.699 -1.111 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.740 -22.878 -1.876 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.278 -23.304 0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.546 -23.140 1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.107 -21.634 0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.223 -22.788 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.696 -25.336 0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.373 -24.979 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.650 -25.391 -0.517 1.00 0.00 H new