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 -170:sc= 0.0912 USER MOD Single : A 21 SER OG : rot -27:sc= -1.13 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 80:sc= 0.647 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.326 X(o=-0.33,f=-0.61) USER MOD Single : A 42 THR OG1 : rot 88:sc= 0.954 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.509 18.550 -1.816 1.00 0.00 N ATOM 212 CA LEU A 16 -2.244 17.828 -1.783 1.00 0.00 C ATOM 213 C LEU A 16 -2.386 16.540 -0.980 1.00 0.00 C ATOM 214 O LEU A 16 -1.784 15.520 -1.314 1.00 0.00 O ATOM 215 CB LEU A 16 -1.156 18.706 -1.161 1.00 0.00 C ATOM 216 CG LEU A 16 -0.005 18.883 -2.154 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.021 19.862 -1.581 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.666 17.530 -2.399 1.00 0.00 C ATOM 0 HA LEU A 16 -1.963 17.576 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.569 19.678 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.789 18.250 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.394 19.275 -3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.840 19.987 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.544 20.826 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.411 19.472 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.486 17.653 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.054 17.140 -1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.063 16.831 -2.808 1.00 0.00 H new ATOM 230 N ILE A 17 -3.187 16.595 0.077 1.00 0.00 N ATOM 231 CA ILE A 17 -3.402 15.424 0.919 1.00 0.00 C ATOM 232 C ILE A 17 -4.103 14.320 0.131 1.00 0.00 C ATOM 233 O ILE A 17 -3.747 13.147 0.240 1.00 0.00 O ATOM 234 CB ILE A 17 -4.248 15.803 2.133 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.522 16.879 2.945 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.470 14.569 3.009 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.512 17.565 3.887 1.00 0.00 C ATOM 0 H ILE A 17 -3.695 17.430 0.370 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.432 15.056 1.254 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.211 16.187 1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.710 16.431 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.073 17.613 2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.074 14.841 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.987 13.802 2.433 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.507 14.183 3.345 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.994 18.331 4.464 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.309 18.027 3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.940 16.827 4.565 1.00 0.00 H new ATOM 249 N LEU A 18 -5.097 14.704 -0.661 1.00 0.00 N ATOM 250 CA LEU A 18 -5.839 13.737 -1.459 1.00 0.00 C ATOM 251 C LEU A 18 -4.919 13.031 -2.442 1.00 0.00 C ATOM 252 O LEU A 18 -5.030 11.822 -2.644 1.00 0.00 O ATOM 253 CB LEU A 18 -6.961 14.447 -2.221 1.00 0.00 C ATOM 254 CG LEU A 18 -8.166 14.642 -1.298 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.818 13.288 -0.987 1.00 0.00 C ATOM 256 CD2 LEU A 18 -7.707 15.296 0.011 1.00 0.00 C ATOM 0 H LEU A 18 -5.406 15.670 -0.767 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.268 12.992 -0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.611 15.412 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.250 13.860 -3.093 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.893 15.283 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.674 13.439 -0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.151 12.823 -1.915 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.093 12.639 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.565 15.435 0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.974 14.655 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.255 16.264 -0.205 1.00 0.00 H new ATOM 268 N THR A 19 -4.016 13.790 -3.046 1.00 0.00 N ATOM 269 CA THR A 19 -3.080 13.224 -4.007 1.00 0.00 C ATOM 270 C THR A 19 -2.201 12.172 -3.342 1.00 0.00 C ATOM 271 O THR A 19 -2.013 11.081 -3.876 1.00 0.00 O ATOM 272 CB THR A 19 -2.199 14.330 -4.592 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.681 15.595 -4.159 1.00 0.00 O ATOM 274 CG2 THR A 19 -2.236 14.262 -6.119 1.00 0.00 C ATOM 0 H THR A 19 -3.912 14.792 -2.889 1.00 0.00 H new ATOM 0 HA THR A 19 -3.651 12.752 -4.807 1.00 0.00 H new ATOM 0 HB THR A 19 -1.172 14.196 -4.251 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.222 16.306 -4.653 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.608 15.051 -6.534 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.865 13.292 -6.449 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.261 14.395 -6.464 1.00 0.00 H new ATOM 282 N LEU A 20 -1.661 12.507 -2.176 1.00 0.00 N ATOM 283 CA LEU A 20 -0.797 11.582 -1.451 1.00 0.00 C ATOM 284 C LEU A 20 -1.587 10.373 -0.963 1.00 0.00 C ATOM 285 O LEU A 20 -1.067 9.257 -0.916 1.00 0.00 O ATOM 286 CB LEU A 20 -0.154 12.293 -0.259 1.00 0.00 C ATOM 287 CG LEU A 20 1.237 12.798 -0.651 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.115 13.774 -1.822 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.873 13.511 0.543 1.00 0.00 C ATOM 0 H LEU A 20 -1.804 13.405 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.018 11.237 -2.131 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.778 13.128 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.079 11.610 0.587 1.00 0.00 H new ATOM 0 HG LEU A 20 1.861 11.954 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.106 14.133 -2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.660 13.267 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.492 14.619 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.864 13.871 0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.249 14.355 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.960 12.816 1.378 1.00 0.00 H new ATOM 301 N SER A 21 -2.843 10.606 -0.592 1.00 0.00 N ATOM 302 CA SER A 21 -3.695 9.529 -0.102 1.00 0.00 C ATOM 303 C SER A 21 -4.055 8.573 -1.234 1.00 0.00 C ATOM 304 O SER A 21 -3.943 7.361 -1.092 1.00 0.00 O ATOM 305 CB SER A 21 -4.973 10.106 0.501 1.00 0.00 C ATOM 306 OG SER A 21 -5.697 10.790 -0.512 1.00 0.00 O ATOM 0 H SER A 21 -3.289 11.523 -0.621 1.00 0.00 H new ATOM 0 HA SER A 21 -3.147 8.980 0.664 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.582 9.308 0.925 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.730 10.788 1.315 1.00 0.00 H new ATOM 0 HG SER A 21 -5.076 11.105 -1.202 1.00 0.00 H new ATOM 312 N LEU A 22 -4.490 9.131 -2.358 1.00 0.00 N ATOM 313 CA LEU A 22 -4.866 8.311 -3.508 1.00 0.00 C ATOM 314 C LEU A 22 -3.745 7.353 -3.878 1.00 0.00 C ATOM 315 O LEU A 22 -3.983 6.168 -4.116 1.00 0.00 O ATOM 316 CB LEU A 22 -5.188 9.209 -4.704 1.00 0.00 C ATOM 317 CG LEU A 22 -6.613 8.932 -5.187 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.614 9.309 -4.091 1.00 0.00 C ATOM 319 CD2 LEU A 22 -6.896 9.762 -6.441 1.00 0.00 C ATOM 0 H LEU A 22 -4.591 10.136 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.748 7.729 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.086 10.257 -4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.478 9.026 -5.511 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.715 7.872 -5.419 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.627 9.110 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.415 8.717 -3.197 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.513 10.368 -3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.911 9.565 -6.786 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.791 10.821 -6.207 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.188 9.491 -7.224 1.00 0.00 H new ATOM 331 N ILE A 23 -2.523 7.865 -3.921 1.00 0.00 N ATOM 332 CA ILE A 23 -1.374 7.036 -4.258 1.00 0.00 C ATOM 333 C ILE A 23 -1.248 5.878 -3.277 1.00 0.00 C ATOM 334 O ILE A 23 -1.175 4.718 -3.683 1.00 0.00 O ATOM 335 CB ILE A 23 -0.097 7.887 -4.244 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.212 8.371 -5.667 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.083 7.054 -3.727 1.00 0.00 C ATOM 338 CD1 ILE A 23 -1.034 9.019 -6.281 1.00 0.00 C ATOM 0 H ILE A 23 -2.302 8.842 -3.729 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.516 6.625 -5.258 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.249 8.744 -3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.032 9.088 -5.646 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.537 7.533 -6.283 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.985 7.666 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.870 6.711 -2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.233 6.193 -4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.807 9.360 -7.291 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.843 8.289 -6.318 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.340 9.869 -5.671 1.00 0.00 H new ATOM 350 N LEU A 24 -1.196 6.201 -1.990 1.00 0.00 N ATOM 351 CA LEU A 24 -1.056 5.179 -0.966 1.00 0.00 C ATOM 352 C LEU A 24 -2.218 4.204 -1.031 1.00 0.00 C ATOM 353 O LEU A 24 -2.048 3.015 -0.792 1.00 0.00 O ATOM 354 CB LEU A 24 -1.008 5.835 0.418 1.00 0.00 C ATOM 355 CG LEU A 24 0.447 6.091 0.818 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.501 7.205 1.865 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.041 4.812 1.406 1.00 0.00 C ATOM 0 H LEU A 24 -1.248 7.156 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.129 4.633 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.562 6.774 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.489 5.190 1.153 1.00 0.00 H new ATOM 0 HG LEU A 24 1.019 6.391 -0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.537 7.387 2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.074 8.117 1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.070 6.906 2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.078 4.990 1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.468 4.515 2.284 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.002 4.017 0.661 1.00 0.00 H new ATOM 369 N VAL A 25 -3.392 4.718 -1.359 1.00 0.00 N ATOM 370 CA VAL A 25 -4.585 3.882 -1.457 1.00 0.00 C ATOM 371 C VAL A 25 -4.449 2.894 -2.609 1.00 0.00 C ATOM 372 O VAL A 25 -4.656 1.693 -2.435 1.00 0.00 O ATOM 373 CB VAL A 25 -5.824 4.753 -1.672 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.041 3.859 -1.920 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.067 5.607 -0.424 1.00 0.00 C ATOM 0 H VAL A 25 -3.548 5.705 -1.562 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.693 3.327 -0.525 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.667 5.401 -2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.924 4.480 -2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.869 3.248 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.198 3.211 -1.058 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.950 6.229 -0.575 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.224 4.957 0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.201 6.244 -0.245 1.00 0.00 H new ATOM 385 N LEU A 26 -4.103 3.410 -3.785 1.00 0.00 N ATOM 386 CA LEU A 26 -3.942 2.561 -4.958 1.00 0.00 C ATOM 387 C LEU A 26 -2.846 1.526 -4.728 1.00 0.00 C ATOM 388 O LEU A 26 -2.978 0.369 -5.130 1.00 0.00 O ATOM 389 CB LEU A 26 -3.592 3.418 -6.178 1.00 0.00 C ATOM 390 CG LEU A 26 -4.860 3.721 -6.977 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.644 4.976 -7.824 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.179 2.537 -7.894 1.00 0.00 C ATOM 0 H LEU A 26 -3.931 4.402 -3.949 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.882 2.040 -5.137 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.121 4.348 -5.858 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.871 2.895 -6.807 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.690 3.885 -6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.548 5.191 -8.393 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.416 5.820 -7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.813 4.813 -8.511 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.083 2.752 -8.464 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.348 2.373 -8.580 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.334 1.642 -7.292 1.00 0.00 H new ATOM 404 N ILE A 27 -1.767 1.949 -4.078 1.00 0.00 N ATOM 405 CA ILE A 27 -0.656 1.048 -3.795 1.00 0.00 C ATOM 406 C ILE A 27 -1.065 0.014 -2.752 1.00 0.00 C ATOM 407 O ILE A 27 -0.838 -1.183 -2.930 1.00 0.00 O ATOM 408 CB ILE A 27 0.548 1.845 -3.289 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.181 2.606 -4.458 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.579 0.886 -2.682 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.245 3.571 -3.927 1.00 0.00 C ATOM 0 H ILE A 27 -1.638 2.903 -3.740 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.383 0.532 -4.715 1.00 0.00 H new ATOM 0 HB ILE A 27 0.222 2.554 -2.528 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.630 1.905 -5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.415 3.157 -5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.437 1.454 -2.322 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.127 0.345 -1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.907 0.176 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.694 4.112 -4.760 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.783 4.281 -3.241 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.017 3.008 -3.401 1.00 0.00 H new ATOM 423 N SER A 28 -1.662 0.483 -1.661 1.00 0.00 N ATOM 424 CA SER A 28 -2.096 -0.413 -0.596 1.00 0.00 C ATOM 425 C SER A 28 -3.018 -1.495 -1.147 1.00 0.00 C ATOM 426 O SER A 28 -2.864 -2.676 -0.836 1.00 0.00 O ATOM 427 CB SER A 28 -2.829 0.380 0.486 1.00 0.00 C ATOM 428 OG SER A 28 -3.248 -0.506 1.515 1.00 0.00 O ATOM 0 H SER A 28 -1.855 1.470 -1.492 1.00 0.00 H new ATOM 0 HA SER A 28 -1.214 -0.888 -0.165 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.174 1.149 0.896 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.691 0.891 0.057 1.00 0.00 H new ATOM 0 HG SER A 28 -3.717 -0.000 2.211 1.00 0.00 H new ATOM 434 N LEU A 29 -3.974 -1.083 -1.970 1.00 0.00 N ATOM 435 CA LEU A 29 -4.919 -2.023 -2.562 1.00 0.00 C ATOM 436 C LEU A 29 -4.188 -3.050 -3.421 1.00 0.00 C ATOM 437 O LEU A 29 -4.389 -4.253 -3.273 1.00 0.00 O ATOM 438 CB LEU A 29 -5.939 -1.274 -3.421 1.00 0.00 C ATOM 439 CG LEU A 29 -7.184 -2.143 -3.612 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.174 -1.879 -2.475 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.843 -1.800 -4.951 1.00 0.00 C ATOM 0 H LEU A 29 -4.116 -0.110 -2.242 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.436 -2.541 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.210 -0.332 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.503 -1.027 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.897 -3.194 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.060 -2.499 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.706 -2.122 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.462 -0.828 -2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.730 -2.418 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.129 -0.748 -4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.139 -1.989 -5.762 1.00 0.00 H new ATOM 453 N LEU A 30 -3.339 -2.564 -4.320 1.00 0.00 N ATOM 454 CA LEU A 30 -2.584 -3.450 -5.197 1.00 0.00 C ATOM 455 C LEU A 30 -1.778 -4.457 -4.381 1.00 0.00 C ATOM 456 O LEU A 30 -1.771 -5.650 -4.686 1.00 0.00 O ATOM 457 CB LEU A 30 -1.636 -2.630 -6.076 1.00 0.00 C ATOM 458 CG LEU A 30 -1.138 -3.492 -7.237 1.00 0.00 C ATOM 459 CD1 LEU A 30 -1.967 -3.193 -8.487 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.332 -3.175 -7.513 1.00 0.00 C ATOM 0 H LEU A 30 -3.158 -1.570 -4.460 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.289 -3.992 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.150 -1.748 -6.459 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.792 -2.275 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.240 -4.546 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.612 -3.807 -9.314 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.015 -3.419 -8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.865 -2.140 -8.748 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.688 -3.789 -8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.434 -2.121 -7.773 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.924 -3.388 -6.623 1.00 0.00 H new ATOM 472 N LEU A 31 -1.099 -3.971 -3.345 1.00 0.00 N ATOM 473 CA LEU A 31 -0.293 -4.837 -2.499 1.00 0.00 C ATOM 474 C LEU A 31 -1.147 -5.949 -1.901 1.00 0.00 C ATOM 475 O LEU A 31 -0.739 -7.110 -1.872 1.00 0.00 O ATOM 476 CB LEU A 31 0.344 -4.017 -1.376 1.00 0.00 C ATOM 477 CG LEU A 31 1.202 -4.932 -0.501 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.564 -4.279 -0.258 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.499 -5.157 0.838 1.00 0.00 C ATOM 0 H LEU A 31 -1.093 -2.987 -3.075 1.00 0.00 H new ATOM 0 HA LEU A 31 0.489 -5.288 -3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.956 -3.219 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.430 -3.542 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 31 1.344 -5.888 -1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.174 -4.932 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.065 -4.116 -1.212 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.424 -3.323 0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.108 -5.809 1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.358 -4.200 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.471 -5.623 0.666 1.00 0.00 H new ATOM 491 N THR A 32 -2.334 -5.587 -1.426 1.00 0.00 N ATOM 492 CA THR A 32 -3.238 -6.564 -0.830 1.00 0.00 C ATOM 493 C THR A 32 -3.782 -7.509 -1.898 1.00 0.00 C ATOM 494 O THR A 32 -3.881 -8.716 -1.680 1.00 0.00 O ATOM 495 CB THR A 32 -4.399 -5.848 -0.137 1.00 0.00 C ATOM 496 OG1 THR A 32 -3.984 -4.545 0.255 1.00 0.00 O ATOM 497 CG2 THR A 32 -4.826 -6.642 1.097 1.00 0.00 C ATOM 0 H THR A 32 -2.691 -4.632 -1.442 1.00 0.00 H new ATOM 0 HA THR A 32 -2.682 -7.146 -0.095 1.00 0.00 H new ATOM 0 HB THR A 32 -5.241 -5.770 -0.825 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.025 -3.943 -0.517 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.653 -6.131 1.590 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.144 -7.640 0.795 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.986 -6.722 1.787 1.00 0.00 H new ATOM 505 N VAL A 33 -4.132 -6.952 -3.050 1.00 0.00 N ATOM 506 CA VAL A 33 -4.664 -7.754 -4.145 1.00 0.00 C ATOM 507 C VAL A 33 -3.673 -8.844 -4.537 1.00 0.00 C ATOM 508 O VAL A 33 -4.066 -9.968 -4.850 1.00 0.00 O ATOM 509 CB VAL A 33 -4.951 -6.862 -5.356 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.447 -7.724 -6.519 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.028 -5.837 -4.988 1.00 0.00 C ATOM 0 H VAL A 33 -4.058 -5.955 -3.250 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.591 -8.222 -3.813 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.038 -6.344 -5.651 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.651 -7.089 -7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.683 -8.456 -6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.360 -8.241 -6.225 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.234 -5.201 -5.849 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.940 -6.357 -4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.678 -5.223 -4.158 1.00 0.00 H new ATOM 521 N LEU A 34 -2.386 -8.505 -4.523 1.00 0.00 N ATOM 522 CA LEU A 34 -1.354 -9.472 -4.885 1.00 0.00 C ATOM 523 C LEU A 34 -1.277 -10.592 -3.854 1.00 0.00 C ATOM 524 O LEU A 34 -1.344 -11.769 -4.204 1.00 0.00 O ATOM 525 CB LEU A 34 -0.003 -8.767 -4.954 1.00 0.00 C ATOM 526 CG LEU A 34 0.061 -7.897 -6.216 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.013 -6.717 -5.989 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.572 -8.739 -7.391 1.00 0.00 C ATOM 0 H LEU A 34 -2.036 -7.581 -4.269 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.607 -9.902 -5.854 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.142 -8.150 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.802 -9.502 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.936 -7.518 -6.439 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.053 -6.104 -6.889 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.653 -6.114 -5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.010 -7.093 -5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.618 -8.122 -8.288 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.567 -9.119 -7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.105 -9.576 -7.561 1.00 0.00 H new ATOM 540 N ALA A 35 -1.154 -10.217 -2.587 1.00 0.00 N ATOM 541 CA ALA A 35 -1.084 -11.200 -1.512 1.00 0.00 C ATOM 542 C ALA A 35 -2.314 -12.098 -1.536 1.00 0.00 C ATOM 543 O ALA A 35 -2.252 -13.269 -1.155 1.00 0.00 O ATOM 544 CB ALA A 35 -0.987 -10.496 -0.157 1.00 0.00 C ATOM 0 H ALA A 35 -1.101 -9.246 -2.279 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.194 -11.812 -1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.935 -11.241 0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.091 -9.876 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.866 -9.868 -0.009 1.00 0.00 H new ATOM 550 N LEU A 36 -3.432 -11.539 -1.979 1.00 0.00 N ATOM 551 CA LEU A 36 -4.680 -12.299 -2.041 1.00 0.00 C ATOM 552 C LEU A 36 -4.592 -13.399 -3.094 1.00 0.00 C ATOM 553 O LEU A 36 -4.858 -14.570 -2.812 1.00 0.00 O ATOM 554 CB LEU A 36 -5.847 -11.368 -2.373 1.00 0.00 C ATOM 555 CG LEU A 36 -7.161 -12.004 -1.908 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.547 -11.444 -0.536 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.265 -11.683 -2.917 1.00 0.00 C ATOM 0 H LEU A 36 -3.504 -10.573 -2.298 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.847 -12.758 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.706 -10.403 -1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.882 -11.181 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.034 -13.084 -1.835 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.482 -11.898 -0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.761 -11.671 0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -7.673 -10.364 -0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.201 -12.135 -2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.389 -10.602 -2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.993 -12.083 -3.894 1.00 0.00 H new ATOM 569 N LEU A 37 -4.213 -13.018 -4.309 1.00 0.00 N ATOM 570 CA LEU A 37 -4.089 -13.979 -5.397 1.00 0.00 C ATOM 571 C LEU A 37 -3.015 -15.014 -5.076 1.00 0.00 C ATOM 572 O LEU A 37 -3.195 -16.207 -5.318 1.00 0.00 O ATOM 573 CB LEU A 37 -3.727 -13.255 -6.695 1.00 0.00 C ATOM 574 CG LEU A 37 -4.984 -12.617 -7.291 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.627 -11.269 -7.919 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.564 -13.541 -8.366 1.00 0.00 C ATOM 0 H LEU A 37 -3.988 -12.056 -4.564 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.046 -14.487 -5.518 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.976 -12.490 -6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.290 -13.957 -7.406 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.721 -12.466 -6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.523 -10.816 -8.343 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.214 -10.610 -7.155 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.889 -11.419 -8.707 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.459 -13.087 -8.791 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.825 -13.692 -9.153 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.821 -14.502 -7.920 1.00 0.00 H new ATOM 588 N SER A 38 -1.898 -14.548 -4.528 1.00 0.00 N ATOM 589 CA SER A 38 -0.801 -15.443 -4.177 1.00 0.00 C ATOM 590 C SER A 38 -1.280 -16.528 -3.218 1.00 0.00 C ATOM 591 O SER A 38 -0.961 -17.705 -3.388 1.00 0.00 O ATOM 592 CB SER A 38 0.334 -14.651 -3.530 1.00 0.00 C ATOM 593 OG SER A 38 0.961 -15.452 -2.538 1.00 0.00 O ATOM 0 H SER A 38 -1.729 -13.564 -4.319 1.00 0.00 H new ATOM 0 HA SER A 38 -0.438 -15.916 -5.089 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.061 -14.353 -4.285 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.055 -13.736 -3.083 1.00 0.00 H new ATOM 0 HG SER A 38 1.691 -14.947 -2.123 1.00 0.00 H new ATOM 599 N HIS A 39 -2.045 -16.123 -2.208 1.00 0.00 N ATOM 600 CA HIS A 39 -2.561 -17.069 -1.227 1.00 0.00 C ATOM 601 C HIS A 39 -3.467 -18.096 -1.898 1.00 0.00 C ATOM 602 O HIS A 39 -3.361 -19.294 -1.636 1.00 0.00 O ATOM 603 CB HIS A 39 -3.346 -16.323 -0.145 1.00 0.00 C ATOM 604 CG HIS A 39 -2.413 -15.910 0.962 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.436 -16.758 1.457 1.00 0.00 N ATOM 606 CD2 HIS A 39 -2.295 -14.743 1.676 1.00 0.00 C ATOM 607 CE1 HIS A 39 -0.779 -16.096 2.427 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.262 -14.863 2.601 1.00 0.00 N ATOM 0 H HIS A 39 -2.319 -15.153 -2.049 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.717 -17.588 -0.772 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.830 -15.445 -0.573 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.136 -16.961 0.251 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.910 -13.866 1.540 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.040 -16.511 2.996 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.943 -14.161 3.268 1.00 0.00 H new ATOM 616 N ARG A 40 -4.354 -17.618 -2.763 1.00 0.00 N ATOM 617 CA ARG A 40 -5.275 -18.507 -3.464 1.00 0.00 C ATOM 618 C ARG A 40 -4.514 -19.418 -4.423 1.00 0.00 C ATOM 619 O ARG A 40 -4.891 -20.572 -4.625 1.00 0.00 O ATOM 620 CB ARG A 40 -6.301 -17.683 -4.245 1.00 0.00 C ATOM 621 CG ARG A 40 -7.673 -17.808 -3.578 1.00 0.00 C ATOM 622 CD ARG A 40 -8.703 -17.000 -4.369 1.00 0.00 C ATOM 623 NE ARG A 40 -9.550 -16.236 -3.460 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.313 -15.243 -3.905 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.312 -14.938 -5.174 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.063 -14.574 -3.073 1.00 0.00 N ATOM 0 H ARG A 40 -4.456 -16.630 -2.995 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.789 -19.124 -2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.995 -16.637 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.353 -18.031 -5.276 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.973 -18.855 -3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.624 -17.447 -2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.195 -16.325 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.316 -17.670 -4.972 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.557 -16.468 -2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.726 -15.462 -5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.898 -14.176 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.064 -14.813 -2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.649 -13.812 -3.414 1.00 0.00 H new ATOM 640 N ARG A 41 -3.446 -18.891 -5.011 1.00 0.00 N ATOM 641 CA ARG A 41 -2.643 -19.667 -5.948 1.00 0.00 C ATOM 642 C ARG A 41 -1.911 -20.794 -5.226 1.00 0.00 C ATOM 643 O ARG A 41 -1.917 -21.940 -5.675 1.00 0.00 O ATOM 644 CB ARG A 41 -1.623 -18.756 -6.636 1.00 0.00 C ATOM 645 CG ARG A 41 -2.077 -18.471 -8.070 1.00 0.00 C ATOM 646 CD ARG A 41 -1.060 -17.556 -8.756 1.00 0.00 C ATOM 647 NE ARG A 41 -1.745 -16.574 -9.588 1.00 0.00 N ATOM 648 CZ ARG A 41 -1.082 -15.849 -10.482 1.00 0.00 C ATOM 649 NH1 ARG A 41 0.204 -16.011 -10.629 1.00 0.00 N ATOM 650 NH2 ARG A 41 -1.718 -14.976 -11.215 1.00 0.00 N ATOM 0 H ARG A 41 -3.118 -17.937 -4.857 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.309 -20.102 -6.694 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.523 -17.822 -6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.642 -19.230 -6.642 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.174 -19.405 -8.624 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.060 -18.000 -8.065 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.454 -17.048 -8.006 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.380 -18.150 -9.367 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.751 -16.441 -9.482 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.701 -16.694 -10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.713 -15.454 -11.316 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.724 -14.851 -11.101 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.209 -14.419 -11.902 1.00 0.00 H new ATOM 664 N THR A 42 -1.286 -20.463 -4.102 1.00 0.00 N ATOM 665 CA THR A 42 -0.555 -21.457 -3.325 1.00 0.00 C ATOM 666 C THR A 42 -1.494 -22.561 -2.854 1.00 0.00 C ATOM 667 O THR A 42 -1.150 -23.743 -2.892 1.00 0.00 O ATOM 668 CB THR A 42 0.107 -20.793 -2.116 1.00 0.00 C ATOM 669 OG1 THR A 42 0.512 -19.476 -2.465 1.00 0.00 O ATOM 670 CG2 THR A 42 1.328 -21.608 -1.687 1.00 0.00 C ATOM 0 H THR A 42 -1.270 -19.521 -3.710 1.00 0.00 H new ATOM 0 HA THR A 42 0.214 -21.896 -3.961 1.00 0.00 H new ATOM 0 HB THR A 42 -0.604 -20.749 -1.291 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.225 -18.852 -2.298 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.798 -21.133 -0.826 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.016 -22.618 -1.419 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.042 -21.655 -2.510 1.00 0.00 H new ATOM 678 N LEU A 43 -2.681 -22.169 -2.407 1.00 0.00 N ATOM 679 CA LEU A 43 -3.661 -23.136 -1.930 1.00 0.00 C ATOM 680 C LEU A 43 -4.037 -24.113 -3.038 1.00 0.00 C ATOM 681 O LEU A 43 -4.152 -25.316 -2.802 1.00 0.00 O ATOM 682 CB LEU A 43 -4.918 -22.409 -1.439 1.00 0.00 C ATOM 683 CG LEU A 43 -5.165 -22.744 0.035 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.310 -21.883 0.568 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.536 -24.223 0.165 1.00 0.00 C ATOM 0 H LEU A 43 -2.986 -21.197 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.218 -23.694 -1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.799 -21.333 -1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.779 -22.705 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.261 -22.543 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.486 -22.121 1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.047 -20.829 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.214 -22.084 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.712 -24.463 1.214 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.440 -24.423 -0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.720 -24.838 -0.216 1.00 0.00 H new