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 180:sc= 0 USER MOD Single : A 28 SER OG : rot 88:sc= 1.16 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.01 X(o=-0.01,f=-0.17) USER MOD Single : A 42 THR OG1 : rot -74:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.861 18.472 -1.132 1.00 0.00 N ATOM 212 CA LEU A 16 -1.616 17.719 -1.073 1.00 0.00 C ATOM 213 C LEU A 16 -1.813 16.412 -0.315 1.00 0.00 C ATOM 214 O LEU A 16 -1.129 15.422 -0.580 1.00 0.00 O ATOM 215 CB LEU A 16 -0.535 18.553 -0.384 1.00 0.00 C ATOM 216 CG LEU A 16 0.839 17.935 -0.649 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.529 18.688 -1.788 1.00 0.00 C ATOM 218 CD2 LEU A 16 1.696 18.030 0.615 1.00 0.00 C ATOM 0 HA LEU A 16 -1.305 17.489 -2.092 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.561 19.578 -0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.724 18.597 0.689 1.00 0.00 H new ATOM 0 HG LEU A 16 0.716 16.888 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.508 18.247 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.921 18.620 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.650 19.735 -1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.675 17.589 0.425 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.817 19.077 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.207 17.492 1.427 1.00 0.00 H new ATOM 230 N ILE A 17 -2.753 16.413 0.622 1.00 0.00 N ATOM 231 CA ILE A 17 -3.034 15.219 1.409 1.00 0.00 C ATOM 232 C ILE A 17 -3.766 14.185 0.563 1.00 0.00 C ATOM 233 O ILE A 17 -3.498 12.987 0.660 1.00 0.00 O ATOM 234 CB ILE A 17 -3.884 15.583 2.629 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.900 14.409 3.612 1.00 0.00 C ATOM 236 CG2 ILE A 17 -5.315 15.892 2.184 1.00 0.00 C ATOM 237 CD1 ILE A 17 -2.788 14.593 4.647 1.00 0.00 C ATOM 0 H ILE A 17 -3.330 17.221 0.854 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.088 14.794 1.744 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.457 16.460 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.868 14.351 4.110 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.760 13.470 3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.919 16.151 3.054 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.306 16.729 1.486 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.741 15.016 1.694 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.800 13.757 5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.823 14.630 4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.948 15.524 5.191 1.00 0.00 H new ATOM 249 N LEU A 18 -4.694 14.653 -0.262 1.00 0.00 N ATOM 250 CA LEU A 18 -5.462 13.755 -1.114 1.00 0.00 C ATOM 251 C LEU A 18 -4.551 13.075 -2.126 1.00 0.00 C ATOM 252 O LEU A 18 -4.764 11.918 -2.488 1.00 0.00 O ATOM 253 CB LEU A 18 -6.559 14.535 -1.848 1.00 0.00 C ATOM 254 CG LEU A 18 -7.937 13.997 -1.450 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.024 14.803 -2.163 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.048 12.525 -1.853 1.00 0.00 C ATOM 0 H LEU A 18 -4.932 15.640 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.923 12.993 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.489 15.595 -1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.422 14.446 -2.926 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.064 14.088 -0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.005 14.421 -1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.947 15.852 -1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.896 14.712 -3.242 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.029 12.143 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.921 12.432 -2.932 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.274 11.949 -1.345 1.00 0.00 H new ATOM 268 N THR A 19 -3.532 13.796 -2.574 1.00 0.00 N ATOM 269 CA THR A 19 -2.591 13.247 -3.541 1.00 0.00 C ATOM 270 C THR A 19 -1.785 12.116 -2.912 1.00 0.00 C ATOM 271 O THR A 19 -1.694 11.022 -3.470 1.00 0.00 O ATOM 272 CB THR A 19 -1.642 14.345 -4.030 1.00 0.00 C ATOM 273 OG1 THR A 19 -2.396 15.504 -4.358 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.887 13.857 -5.266 1.00 0.00 C ATOM 0 H THR A 19 -3.337 14.755 -2.286 1.00 0.00 H new ATOM 0 HA THR A 19 -3.153 12.853 -4.388 1.00 0.00 H new ATOM 0 HB THR A 19 -0.926 14.586 -3.244 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.792 16.210 -4.670 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.212 14.640 -5.613 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.311 12.967 -5.013 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.599 13.616 -6.055 1.00 0.00 H new ATOM 282 N LEU A 20 -1.204 12.384 -1.747 1.00 0.00 N ATOM 283 CA LEU A 20 -0.409 11.379 -1.049 1.00 0.00 C ATOM 284 C LEU A 20 -1.275 10.193 -0.649 1.00 0.00 C ATOM 285 O LEU A 20 -0.837 9.043 -0.700 1.00 0.00 O ATOM 286 CB LEU A 20 0.230 11.993 0.199 1.00 0.00 C ATOM 287 CG LEU A 20 1.727 12.204 -0.039 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.933 13.096 -1.267 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.343 12.883 1.187 1.00 0.00 C ATOM 0 H LEU A 20 -1.268 13.283 -1.269 1.00 0.00 H new ATOM 0 HA LEU A 20 0.373 11.030 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.248 12.944 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.077 11.339 1.057 1.00 0.00 H new ATOM 0 HG LEU A 20 2.206 11.240 -0.207 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.000 13.245 -1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.492 12.618 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.454 14.061 -1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.410 13.035 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.860 13.847 1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.198 12.252 2.064 1.00 0.00 H new ATOM 301 N SER A 21 -2.510 10.477 -0.250 1.00 0.00 N ATOM 302 CA SER A 21 -3.432 9.423 0.158 1.00 0.00 C ATOM 303 C SER A 21 -3.844 8.575 -1.041 1.00 0.00 C ATOM 304 O SER A 21 -3.853 7.348 -0.968 1.00 0.00 O ATOM 305 CB SER A 21 -4.674 10.038 0.797 1.00 0.00 C ATOM 306 OG SER A 21 -5.428 9.015 1.435 1.00 0.00 O ATOM 0 H SER A 21 -2.894 11.421 -0.200 1.00 0.00 H new ATOM 0 HA SER A 21 -2.926 8.785 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.385 10.799 1.522 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.280 10.534 0.039 1.00 0.00 H new ATOM 0 HG SER A 21 -6.226 9.406 1.848 1.00 0.00 H new ATOM 312 N LEU A 22 -4.187 9.236 -2.140 1.00 0.00 N ATOM 313 CA LEU A 22 -4.602 8.526 -3.343 1.00 0.00 C ATOM 314 C LEU A 22 -3.559 7.493 -3.747 1.00 0.00 C ATOM 315 O LEU A 22 -3.901 6.373 -4.126 1.00 0.00 O ATOM 316 CB LEU A 22 -4.810 9.517 -4.489 1.00 0.00 C ATOM 317 CG LEU A 22 -6.284 9.920 -4.559 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.418 11.233 -5.333 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.082 8.826 -5.276 1.00 0.00 C ATOM 0 H LEU A 22 -4.186 10.253 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.540 8.012 -3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.188 10.399 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.500 9.067 -5.432 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.671 10.050 -3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.468 11.520 -5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.852 12.014 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.029 11.101 -6.343 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.132 9.114 -5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.694 8.695 -6.286 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.989 7.889 -4.727 1.00 0.00 H new ATOM 331 N ILE A 23 -2.292 7.872 -3.665 1.00 0.00 N ATOM 332 CA ILE A 23 -1.215 6.963 -4.028 1.00 0.00 C ATOM 333 C ILE A 23 -1.211 5.752 -3.101 1.00 0.00 C ATOM 334 O ILE A 23 -1.193 4.610 -3.560 1.00 0.00 O ATOM 335 CB ILE A 23 0.135 7.694 -3.952 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.552 8.148 -5.355 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.221 6.767 -3.383 1.00 0.00 C ATOM 338 CD1 ILE A 23 -0.519 9.073 -5.937 1.00 0.00 C ATOM 0 H ILE A 23 -1.986 8.794 -3.353 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.374 6.618 -5.050 1.00 0.00 H new ATOM 0 HB ILE A 23 0.024 8.557 -3.296 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.509 8.667 -5.310 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.689 7.282 -6.002 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.169 7.303 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.937 6.446 -2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.328 5.894 -4.027 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.219 9.394 -6.935 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.467 8.539 -5.997 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.634 9.946 -5.294 1.00 0.00 H new ATOM 350 N LEU A 24 -1.202 6.011 -1.797 1.00 0.00 N ATOM 351 CA LEU A 24 -1.178 4.934 -0.818 1.00 0.00 C ATOM 352 C LEU A 24 -2.393 4.040 -0.979 1.00 0.00 C ATOM 353 O LEU A 24 -2.316 2.831 -0.766 1.00 0.00 O ATOM 354 CB LEU A 24 -1.146 5.521 0.597 1.00 0.00 C ATOM 355 CG LEU A 24 0.303 5.690 1.056 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.367 6.729 2.177 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.831 4.352 1.574 1.00 0.00 C ATOM 0 H LEU A 24 -1.211 6.950 -1.398 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.283 4.334 -0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.657 6.484 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.681 4.866 1.285 1.00 0.00 H new ATOM 0 HG LEU A 24 0.913 6.024 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.400 6.849 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.011 7.683 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.243 6.396 3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.864 4.471 1.902 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.220 4.020 2.413 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.786 3.610 0.777 1.00 0.00 H new ATOM 369 N VAL A 25 -3.509 4.641 -1.359 1.00 0.00 N ATOM 370 CA VAL A 25 -4.743 3.887 -1.546 1.00 0.00 C ATOM 371 C VAL A 25 -4.641 2.993 -2.775 1.00 0.00 C ATOM 372 O VAL A 25 -4.879 1.790 -2.697 1.00 0.00 O ATOM 373 CB VAL A 25 -5.925 4.848 -1.709 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.148 4.075 -2.209 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.253 5.499 -0.361 1.00 0.00 C ATOM 0 H VAL A 25 -3.588 5.641 -1.543 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.902 3.263 -0.667 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.661 5.622 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.989 4.759 -2.325 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.920 3.615 -3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.408 3.300 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.094 6.182 -0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.514 4.726 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.385 6.053 -0.004 1.00 0.00 H new ATOM 385 N LEU A 26 -4.284 3.588 -3.906 1.00 0.00 N ATOM 386 CA LEU A 26 -4.153 2.830 -5.144 1.00 0.00 C ATOM 387 C LEU A 26 -3.174 1.675 -4.964 1.00 0.00 C ATOM 388 O LEU A 26 -3.439 0.551 -5.392 1.00 0.00 O ATOM 389 CB LEU A 26 -3.667 3.746 -6.268 1.00 0.00 C ATOM 390 CG LEU A 26 -4.833 4.597 -6.777 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.303 5.939 -7.287 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.540 3.864 -7.920 1.00 0.00 C ATOM 0 H LEU A 26 -4.082 4.584 -3.992 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.130 2.424 -5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.865 4.389 -5.906 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.255 3.151 -7.083 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.537 4.769 -5.963 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.134 6.544 -7.649 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.799 6.463 -6.475 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.598 5.766 -8.100 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.370 4.470 -8.282 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.835 3.692 -8.733 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.919 2.908 -7.560 1.00 0.00 H new ATOM 404 N ILE A 27 -2.045 1.958 -4.325 1.00 0.00 N ATOM 405 CA ILE A 27 -1.035 0.934 -4.090 1.00 0.00 C ATOM 406 C ILE A 27 -1.557 -0.104 -3.105 1.00 0.00 C ATOM 407 O ILE A 27 -1.515 -1.305 -3.373 1.00 0.00 O ATOM 408 CB ILE A 27 0.242 1.573 -3.536 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.076 2.134 -4.694 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.058 0.519 -2.776 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.227 2.981 -4.143 1.00 0.00 C ATOM 0 H ILE A 27 -1.807 2.881 -3.963 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.809 0.444 -5.037 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.023 2.382 -2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.471 1.317 -5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.447 2.739 -5.347 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.966 0.976 -2.383 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.464 0.124 -1.952 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.324 -0.293 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.816 3.377 -4.970 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.823 3.807 -3.557 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.862 2.363 -3.509 1.00 0.00 H new ATOM 423 N SER A 28 -2.044 0.364 -1.960 1.00 0.00 N ATOM 424 CA SER A 28 -2.567 -0.540 -0.945 1.00 0.00 C ATOM 425 C SER A 28 -3.594 -1.487 -1.551 1.00 0.00 C ATOM 426 O SER A 28 -3.692 -2.649 -1.157 1.00 0.00 O ATOM 427 CB SER A 28 -3.210 0.263 0.187 1.00 0.00 C ATOM 428 OG SER A 28 -2.188 0.855 0.980 1.00 0.00 O ATOM 0 H SER A 28 -2.087 1.353 -1.714 1.00 0.00 H new ATOM 0 HA SER A 28 -1.741 -1.128 -0.546 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.862 1.035 -0.223 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.833 -0.387 0.801 1.00 0.00 H new ATOM 0 HG SER A 28 -1.947 1.727 0.605 1.00 0.00 H new ATOM 434 N LEU A 29 -4.357 -0.982 -2.511 1.00 0.00 N ATOM 435 CA LEU A 29 -5.378 -1.790 -3.167 1.00 0.00 C ATOM 436 C LEU A 29 -4.738 -2.896 -3.996 1.00 0.00 C ATOM 437 O LEU A 29 -5.059 -4.074 -3.833 1.00 0.00 O ATOM 438 CB LEU A 29 -6.247 -0.908 -4.072 1.00 0.00 C ATOM 439 CG LEU A 29 -7.723 -1.060 -3.698 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.133 -2.528 -3.830 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.936 -0.590 -2.255 1.00 0.00 C ATOM 0 H LEU A 29 -4.290 -0.023 -2.852 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.001 -2.244 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.945 0.135 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.098 -1.187 -5.115 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.334 -0.454 -4.367 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.184 -2.637 -3.564 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.983 -2.857 -4.858 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.524 -3.137 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.987 -0.698 -1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.327 -1.194 -1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.645 0.457 -2.167 1.00 0.00 H new ATOM 453 N LEU A 30 -3.831 -2.514 -4.887 1.00 0.00 N ATOM 454 CA LEU A 30 -3.158 -3.487 -5.730 1.00 0.00 C ATOM 455 C LEU A 30 -2.478 -4.550 -4.877 1.00 0.00 C ATOM 456 O LEU A 30 -2.485 -5.732 -5.217 1.00 0.00 O ATOM 457 CB LEU A 30 -2.117 -2.786 -6.602 1.00 0.00 C ATOM 458 CG LEU A 30 -2.175 -3.357 -8.022 1.00 0.00 C ATOM 459 CD1 LEU A 30 -3.460 -2.897 -8.720 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.961 -2.869 -8.816 1.00 0.00 C ATOM 0 H LEU A 30 -3.548 -1.546 -5.042 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.900 -3.968 -6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.306 -1.713 -6.622 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.121 -2.926 -6.182 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.167 -4.446 -7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.493 -3.308 -9.729 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.325 -3.247 -8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.477 -1.808 -8.771 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.001 -3.274 -9.827 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.970 -1.780 -8.861 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.047 -3.205 -8.326 1.00 0.00 H new ATOM 472 N LEU A 31 -1.886 -4.120 -3.768 1.00 0.00 N ATOM 473 CA LEU A 31 -1.200 -5.046 -2.879 1.00 0.00 C ATOM 474 C LEU A 31 -2.147 -6.138 -2.407 1.00 0.00 C ATOM 475 O LEU A 31 -1.824 -7.324 -2.480 1.00 0.00 O ATOM 476 CB LEU A 31 -0.642 -4.290 -1.669 1.00 0.00 C ATOM 477 CG LEU A 31 0.808 -4.704 -1.412 1.00 0.00 C ATOM 478 CD1 LEU A 31 0.876 -6.218 -1.197 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.682 -4.316 -2.610 1.00 0.00 C ATOM 0 H LEU A 31 -1.868 -3.146 -3.467 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.380 -5.508 -3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.696 -3.216 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.249 -4.499 -0.788 1.00 0.00 H new ATOM 0 HG LEU A 31 1.175 -4.192 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.909 -6.513 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.263 -6.491 -0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.505 -6.729 -2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.713 -4.614 -2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.318 -4.821 -3.505 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.638 -3.237 -2.759 1.00 0.00 H new ATOM 491 N THR A 32 -3.314 -5.734 -1.924 1.00 0.00 N ATOM 492 CA THR A 32 -4.299 -6.695 -1.446 1.00 0.00 C ATOM 493 C THR A 32 -4.680 -7.660 -2.562 1.00 0.00 C ATOM 494 O THR A 32 -4.829 -8.859 -2.333 1.00 0.00 O ATOM 495 CB THR A 32 -5.544 -5.959 -0.948 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.161 -4.703 -0.402 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.238 -6.795 0.128 1.00 0.00 C ATOM 0 H THR A 32 -3.600 -4.758 -1.853 1.00 0.00 H new ATOM 0 HA THR A 32 -3.865 -7.263 -0.623 1.00 0.00 H new ATOM 0 HB THR A 32 -6.231 -5.801 -1.780 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.957 -4.228 -0.084 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.125 -6.269 0.482 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.530 -7.758 -0.291 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.554 -6.955 0.962 1.00 0.00 H new ATOM 505 N VAL A 33 -4.831 -7.132 -3.770 1.00 0.00 N ATOM 506 CA VAL A 33 -5.196 -7.959 -4.916 1.00 0.00 C ATOM 507 C VAL A 33 -4.117 -9.002 -5.193 1.00 0.00 C ATOM 508 O VAL A 33 -4.411 -10.185 -5.363 1.00 0.00 O ATOM 509 CB VAL A 33 -5.392 -7.080 -6.154 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.709 -7.960 -7.363 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.551 -6.105 -5.915 1.00 0.00 C ATOM 0 H VAL A 33 -4.708 -6.142 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.129 -8.474 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.478 -6.517 -6.344 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.848 -7.332 -8.243 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.884 -8.651 -7.537 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.621 -8.525 -7.172 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.689 -5.480 -6.797 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.465 -6.667 -5.722 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.324 -5.474 -5.056 1.00 0.00 H new ATOM 521 N LEU A 34 -2.866 -8.561 -5.237 1.00 0.00 N ATOM 522 CA LEU A 34 -1.757 -9.470 -5.493 1.00 0.00 C ATOM 523 C LEU A 34 -1.628 -10.489 -4.365 1.00 0.00 C ATOM 524 O LEU A 34 -1.556 -11.693 -4.611 1.00 0.00 O ATOM 525 CB LEU A 34 -0.462 -8.677 -5.597 1.00 0.00 C ATOM 526 CG LEU A 34 -0.521 -7.750 -6.819 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.286 -6.479 -6.547 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.066 -8.471 -8.036 1.00 0.00 C ATOM 0 H LEU A 34 -2.596 -7.587 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.949 -9.997 -6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.309 -8.091 -4.691 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.386 -9.356 -5.684 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.559 -7.483 -7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.240 -5.825 -7.418 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.130 -5.962 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.324 -6.743 -6.346 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.024 -7.813 -8.904 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.103 -8.740 -7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.511 -9.374 -8.237 1.00 0.00 H new ATOM 540 N ALA A 35 -1.605 -9.995 -3.131 1.00 0.00 N ATOM 541 CA ALA A 35 -1.490 -10.870 -1.969 1.00 0.00 C ATOM 542 C ALA A 35 -2.614 -11.897 -1.974 1.00 0.00 C ATOM 543 O ALA A 35 -2.448 -13.017 -1.495 1.00 0.00 O ATOM 544 CB ALA A 35 -1.547 -10.045 -0.680 1.00 0.00 C ATOM 0 H ALA A 35 -1.664 -9.001 -2.910 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.533 -11.390 -2.016 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.460 -10.708 0.181 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.726 -9.328 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.496 -9.510 -0.632 1.00 0.00 H new ATOM 550 N LEU A 36 -3.758 -11.502 -2.515 1.00 0.00 N ATOM 551 CA LEU A 36 -4.912 -12.397 -2.576 1.00 0.00 C ATOM 552 C LEU A 36 -4.665 -13.524 -3.571 1.00 0.00 C ATOM 553 O LEU A 36 -4.904 -14.695 -3.273 1.00 0.00 O ATOM 554 CB LEU A 36 -6.167 -11.617 -2.984 1.00 0.00 C ATOM 555 CG LEU A 36 -6.909 -11.141 -1.731 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.735 -9.897 -2.067 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.843 -12.249 -1.241 1.00 0.00 C ATOM 0 H LEU A 36 -3.915 -10.577 -2.915 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.062 -12.827 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.891 -10.762 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.819 -12.249 -3.587 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.186 -10.900 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.263 -9.559 -1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.074 -9.105 -2.419 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.458 -10.140 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.372 -11.912 -0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.565 -12.488 -2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.259 -13.138 -1.002 1.00 0.00 H new ATOM 569 N LEU A 37 -4.182 -13.167 -4.754 1.00 0.00 N ATOM 570 CA LEU A 37 -3.903 -14.159 -5.784 1.00 0.00 C ATOM 571 C LEU A 37 -2.749 -15.060 -5.357 1.00 0.00 C ATOM 572 O LEU A 37 -2.789 -16.274 -5.559 1.00 0.00 O ATOM 573 CB LEU A 37 -3.549 -13.462 -7.100 1.00 0.00 C ATOM 574 CG LEU A 37 -4.542 -13.884 -8.186 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.241 -13.120 -9.477 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.409 -15.387 -8.445 1.00 0.00 C ATOM 0 H LEU A 37 -3.976 -12.205 -5.023 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.795 -14.770 -5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.575 -12.380 -6.969 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.534 -13.722 -7.400 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.556 -13.659 -7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.948 -13.420 -10.251 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.334 -12.049 -9.296 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.226 -13.346 -9.805 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.116 -15.687 -9.218 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.394 -15.611 -8.774 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.622 -15.935 -7.527 1.00 0.00 H new ATOM 588 N SER A 38 -1.723 -14.458 -4.766 1.00 0.00 N ATOM 589 CA SER A 38 -0.562 -15.216 -4.314 1.00 0.00 C ATOM 590 C SER A 38 -0.987 -16.323 -3.356 1.00 0.00 C ATOM 591 O SER A 38 -0.533 -17.462 -3.469 1.00 0.00 O ATOM 592 CB SER A 38 0.427 -14.285 -3.611 1.00 0.00 C ATOM 593 OG SER A 38 1.067 -14.991 -2.557 1.00 0.00 O ATOM 0 H SER A 38 -1.671 -13.455 -4.590 1.00 0.00 H new ATOM 0 HA SER A 38 -0.083 -15.666 -5.184 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.168 -13.919 -4.322 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.094 -13.413 -3.216 1.00 0.00 H new ATOM 0 HG SER A 38 1.703 -14.398 -2.105 1.00 0.00 H new ATOM 599 N HIS A 39 -1.861 -15.980 -2.415 1.00 0.00 N ATOM 600 CA HIS A 39 -2.341 -16.955 -1.441 1.00 0.00 C ATOM 601 C HIS A 39 -3.220 -18.004 -2.117 1.00 0.00 C ATOM 602 O HIS A 39 -3.093 -19.198 -1.847 1.00 0.00 O ATOM 603 CB HIS A 39 -3.138 -16.245 -0.345 1.00 0.00 C ATOM 604 CG HIS A 39 -2.849 -16.890 0.983 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.602 -16.818 1.584 1.00 0.00 N ATOM 606 CD2 HIS A 39 -3.635 -17.624 1.836 1.00 0.00 C ATOM 607 CE1 HIS A 39 -1.674 -17.490 2.747 1.00 0.00 C ATOM 608 NE2 HIS A 39 -2.890 -18.002 2.950 1.00 0.00 N ATOM 0 H HIS A 39 -2.249 -15.043 -2.306 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.479 -17.455 -0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.872 -15.188 -0.314 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.205 -16.299 -0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.673 -17.871 1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.848 -17.602 3.434 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.205 -18.552 3.749 1.00 0.00 H new ATOM 616 N ARG A 40 -4.109 -17.550 -2.992 1.00 0.00 N ATOM 617 CA ARG A 40 -5.003 -18.459 -3.697 1.00 0.00 C ATOM 618 C ARG A 40 -4.204 -19.446 -4.541 1.00 0.00 C ATOM 619 O ARG A 40 -4.563 -20.618 -4.650 1.00 0.00 O ATOM 620 CB ARG A 40 -5.949 -17.664 -4.598 1.00 0.00 C ATOM 621 CG ARG A 40 -7.315 -17.533 -3.917 1.00 0.00 C ATOM 622 CD ARG A 40 -8.255 -16.707 -4.799 1.00 0.00 C ATOM 623 NE ARG A 40 -9.049 -15.801 -3.980 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.919 -16.262 -3.088 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.075 -17.549 -2.933 1.00 0.00 N ATOM 626 NH2 ARG A 40 -10.619 -15.429 -2.366 1.00 0.00 N ATOM 0 H ARG A 40 -4.230 -16.565 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.584 -19.014 -2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.534 -16.676 -4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.057 -18.164 -5.560 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.741 -18.521 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.202 -17.056 -2.943 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.676 -16.138 -5.526 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.912 -17.369 -5.362 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.935 -14.794 -4.093 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.529 -18.200 -3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.743 -17.903 -2.248 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.498 -14.423 -2.487 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.287 -15.784 -1.681 1.00 0.00 H new ATOM 640 N ARG A 41 -3.117 -18.964 -5.136 1.00 0.00 N ATOM 641 CA ARG A 41 -2.275 -19.814 -5.968 1.00 0.00 C ATOM 642 C ARG A 41 -1.573 -20.869 -5.121 1.00 0.00 C ATOM 643 O ARG A 41 -1.544 -22.047 -5.479 1.00 0.00 O ATOM 644 CB ARG A 41 -1.229 -18.961 -6.693 1.00 0.00 C ATOM 645 CG ARG A 41 -1.712 -18.656 -8.112 1.00 0.00 C ATOM 646 CD ARG A 41 -1.485 -19.875 -9.010 1.00 0.00 C ATOM 647 NE ARG A 41 -0.293 -19.686 -9.824 1.00 0.00 N ATOM 648 CZ ARG A 41 -0.047 -20.467 -10.871 1.00 0.00 C ATOM 649 NH1 ARG A 41 -0.881 -21.423 -11.183 1.00 0.00 N ATOM 650 NH2 ARG A 41 1.028 -20.281 -11.587 1.00 0.00 N ATOM 0 H ARG A 41 -2.801 -17.997 -5.058 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.908 -20.316 -6.700 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.060 -18.032 -6.148 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.275 -19.488 -6.728 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.770 -18.395 -8.098 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.177 -17.794 -8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.378 -20.771 -8.399 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.352 -20.029 -9.652 1.00 0.00 H new ATOM 0 HE ARG A 41 0.364 -18.942 -9.587 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.721 -21.570 -10.623 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.692 -22.022 -11.986 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.680 -19.536 -11.343 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.216 -20.881 -12.390 1.00 0.00 H new ATOM 664 N THR A 42 -1.009 -20.441 -3.997 1.00 0.00 N ATOM 665 CA THR A 42 -0.311 -21.360 -3.109 1.00 0.00 C ATOM 666 C THR A 42 -1.247 -22.473 -2.652 1.00 0.00 C ATOM 667 O THR A 42 -0.861 -23.640 -2.598 1.00 0.00 O ATOM 668 CB THR A 42 0.223 -20.605 -1.888 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.256 -19.267 -1.918 1.00 0.00 O ATOM 670 CG2 THR A 42 1.752 -20.602 -1.917 1.00 0.00 C ATOM 0 H THR A 42 -1.021 -19.471 -3.682 1.00 0.00 H new ATOM 0 HA THR A 42 0.523 -21.801 -3.655 1.00 0.00 H new ATOM 0 HB THR A 42 -0.119 -21.095 -0.977 1.00 0.00 H new ATOM 0 HG1 THR A 42 0.221 -18.764 -2.611 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.131 -20.065 -1.048 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.118 -21.628 -1.897 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.098 -20.111 -2.827 1.00 0.00 H new ATOM 678 N LEU A 43 -2.482 -22.106 -2.325 1.00 0.00 N ATOM 679 CA LEU A 43 -3.462 -23.085 -1.876 1.00 0.00 C ATOM 680 C LEU A 43 -3.744 -24.101 -2.978 1.00 0.00 C ATOM 681 O LEU A 43 -3.763 -25.308 -2.733 1.00 0.00 O ATOM 682 CB LEU A 43 -4.763 -22.381 -1.480 1.00 0.00 C ATOM 683 CG LEU A 43 -5.158 -22.790 -0.060 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.468 -22.100 0.324 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.347 -24.306 0.001 1.00 0.00 C ATOM 0 H LEU A 43 -2.825 -21.146 -2.362 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.057 -23.608 -1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.634 -21.300 -1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.557 -22.643 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.372 -22.493 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.750 -22.391 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.336 -21.019 0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.253 -22.397 -0.371 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.628 -24.597 1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.133 -24.603 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.415 -24.800 -0.273 1.00 0.00 H new