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= 0.09 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -85:sc= 1.03 USER MOD Single : A 32 THR OG1 : rot 80:sc= 0.275 USER MOD Single : A 38 SER OG : rot 180:sc= -0.0768 USER MOD Single : A 39 HIS : no HD1:sc= -0.417 K(o=-0.42,f=-1.3!) USER MOD Single : A 42 THR OG1 : rot -25:sc= 0.369 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.510 18.303 -2.298 1.00 0.00 N ATOM 212 CA LEU A 16 -1.287 17.641 -1.856 1.00 0.00 C ATOM 213 C LEU A 16 -1.606 16.418 -1.006 1.00 0.00 C ATOM 214 O LEU A 16 -1.140 15.312 -1.290 1.00 0.00 O ATOM 215 CB LEU A 16 -0.431 18.616 -1.046 1.00 0.00 C ATOM 216 CG LEU A 16 1.031 18.164 -1.072 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.775 18.909 -2.182 1.00 0.00 C ATOM 218 CD2 LEU A 16 1.684 18.473 0.276 1.00 0.00 C ATOM 0 HA LEU A 16 -0.738 17.316 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.518 19.621 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.789 18.662 -0.018 1.00 0.00 H new ATOM 0 HG LEU A 16 1.077 17.091 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.816 18.588 -2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.310 18.689 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.730 19.982 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.725 18.151 0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.639 19.546 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.154 17.943 1.067 1.00 0.00 H new ATOM 230 N ILE A 17 -2.406 16.620 0.038 1.00 0.00 N ATOM 231 CA ILE A 17 -2.781 15.526 0.924 1.00 0.00 C ATOM 232 C ILE A 17 -3.568 14.467 0.162 1.00 0.00 C ATOM 233 O ILE A 17 -3.472 13.276 0.452 1.00 0.00 O ATOM 234 CB ILE A 17 -3.622 16.058 2.085 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.700 16.680 3.137 1.00 0.00 C ATOM 236 CG2 ILE A 17 -4.409 14.909 2.715 1.00 0.00 C ATOM 237 CD1 ILE A 17 -3.527 17.533 4.101 1.00 0.00 C ATOM 0 H ILE A 17 -2.804 17.525 0.289 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.871 15.072 1.316 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.316 16.813 1.715 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.176 15.897 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.940 17.293 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.008 15.289 3.542 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.065 14.464 1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.716 14.154 3.086 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.870 17.976 4.850 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.030 18.325 3.546 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.270 16.907 4.595 1.00 0.00 H new ATOM 249 N LEU A 18 -4.347 14.911 -0.821 1.00 0.00 N ATOM 250 CA LEU A 18 -5.145 13.990 -1.624 1.00 0.00 C ATOM 251 C LEU A 18 -4.243 13.086 -2.454 1.00 0.00 C ATOM 252 O LEU A 18 -4.561 11.920 -2.679 1.00 0.00 O ATOM 253 CB LEU A 18 -6.077 14.777 -2.547 1.00 0.00 C ATOM 254 CG LEU A 18 -7.526 14.574 -2.107 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.438 15.514 -2.898 1.00 0.00 C ATOM 256 CD2 LEU A 18 -7.940 13.123 -2.368 1.00 0.00 C ATOM 0 H LEU A 18 -4.442 15.893 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.740 13.370 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.823 15.837 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.950 14.446 -3.578 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.615 14.793 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.471 15.368 -2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.144 16.547 -2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.349 15.297 -3.962 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.974 12.978 -2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.850 12.905 -3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.292 12.453 -1.804 1.00 0.00 H new ATOM 268 N THR A 19 -3.115 13.632 -2.904 1.00 0.00 N ATOM 269 CA THR A 19 -2.171 12.864 -3.705 1.00 0.00 C ATOM 270 C THR A 19 -1.558 11.743 -2.874 1.00 0.00 C ATOM 271 O THR A 19 -1.551 10.585 -3.290 1.00 0.00 O ATOM 272 CB THR A 19 -1.063 13.780 -4.230 1.00 0.00 C ATOM 273 OG1 THR A 19 -1.435 15.136 -4.033 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.850 13.522 -5.722 1.00 0.00 C ATOM 0 H THR A 19 -2.836 14.597 -2.728 1.00 0.00 H new ATOM 0 HA THR A 19 -2.707 12.427 -4.548 1.00 0.00 H new ATOM 0 HB THR A 19 -0.138 13.575 -3.691 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.724 15.722 -4.368 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.061 14.175 -6.095 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.563 12.482 -5.874 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.775 13.725 -6.262 1.00 0.00 H new ATOM 282 N LEU A 20 -1.047 12.095 -1.698 1.00 0.00 N ATOM 283 CA LEU A 20 -0.434 11.109 -0.816 1.00 0.00 C ATOM 284 C LEU A 20 -1.448 10.037 -0.432 1.00 0.00 C ATOM 285 O LEU A 20 -1.124 8.850 -0.392 1.00 0.00 O ATOM 286 CB LEU A 20 0.093 11.793 0.446 1.00 0.00 C ATOM 287 CG LEU A 20 1.309 12.649 0.092 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.312 13.915 0.953 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.588 11.852 0.355 1.00 0.00 C ATOM 0 H LEU A 20 -1.045 13.049 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 20 0.395 10.638 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.686 12.414 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.366 11.045 1.191 1.00 0.00 H new ATOM 0 HG LEU A 20 1.263 12.926 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.179 14.525 0.700 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.401 14.484 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.358 13.639 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.455 12.462 0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.634 11.574 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.588 10.951 -0.258 1.00 0.00 H new ATOM 301 N SER A 21 -2.676 10.466 -0.148 1.00 0.00 N ATOM 302 CA SER A 21 -3.731 9.534 0.232 1.00 0.00 C ATOM 303 C SER A 21 -4.081 8.616 -0.934 1.00 0.00 C ATOM 304 O SER A 21 -4.122 7.396 -0.782 1.00 0.00 O ATOM 305 CB SER A 21 -4.977 10.304 0.668 1.00 0.00 C ATOM 306 OG SER A 21 -6.108 9.444 0.603 1.00 0.00 O ATOM 0 H SER A 21 -2.962 11.445 -0.174 1.00 0.00 H new ATOM 0 HA SER A 21 -3.370 8.927 1.062 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.849 10.680 1.683 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.127 11.170 0.024 1.00 0.00 H new ATOM 0 HG SER A 21 -6.909 9.935 0.884 1.00 0.00 H new ATOM 312 N LEU A 22 -4.331 9.209 -2.098 1.00 0.00 N ATOM 313 CA LEU A 22 -4.675 8.430 -3.280 1.00 0.00 C ATOM 314 C LEU A 22 -3.596 7.394 -3.571 1.00 0.00 C ATOM 315 O LEU A 22 -3.899 6.262 -3.945 1.00 0.00 O ATOM 316 CB LEU A 22 -4.836 9.358 -4.485 1.00 0.00 C ATOM 317 CG LEU A 22 -5.405 8.570 -5.665 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.826 9.048 -5.964 1.00 0.00 C ATOM 319 CD2 LEU A 22 -4.523 8.795 -6.894 1.00 0.00 C ATOM 0 H LEU A 22 -4.302 10.218 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.616 7.912 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.499 10.186 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.873 9.792 -4.754 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.426 7.509 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.230 8.485 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.455 8.891 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.808 10.109 -6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.925 8.235 -7.738 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.505 9.857 -7.139 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.510 8.454 -6.682 1.00 0.00 H new ATOM 331 N ILE A 23 -2.339 7.789 -3.400 1.00 0.00 N ATOM 332 CA ILE A 23 -1.228 6.881 -3.653 1.00 0.00 C ATOM 333 C ILE A 23 -1.316 5.659 -2.742 1.00 0.00 C ATOM 334 O ILE A 23 -1.449 4.532 -3.217 1.00 0.00 O ATOM 335 CB ILE A 23 0.099 7.605 -3.409 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.504 8.367 -4.674 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.186 6.585 -3.059 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.524 9.450 -4.316 1.00 0.00 C ATOM 0 H ILE A 23 -2.066 8.722 -3.091 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.280 6.551 -4.691 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.019 8.306 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.930 7.679 -5.404 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.374 8.819 -5.136 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.129 7.103 -2.886 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.899 6.043 -2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.304 5.882 -3.884 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.811 9.991 -5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.082 10.144 -3.601 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.406 8.987 -3.874 1.00 0.00 H new ATOM 350 N LEU A 24 -1.236 5.890 -1.435 1.00 0.00 N ATOM 351 CA LEU A 24 -1.304 4.801 -0.474 1.00 0.00 C ATOM 352 C LEU A 24 -2.571 3.983 -0.680 1.00 0.00 C ATOM 353 O LEU A 24 -2.592 2.780 -0.428 1.00 0.00 O ATOM 354 CB LEU A 24 -1.281 5.362 0.951 1.00 0.00 C ATOM 355 CG LEU A 24 0.166 5.559 1.405 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.221 6.640 2.487 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.705 4.244 1.971 1.00 0.00 C ATOM 0 H LEU A 24 -1.125 6.816 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.440 4.153 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.816 6.311 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.795 4.680 1.629 1.00 0.00 H new ATOM 0 HG LEU A 24 0.774 5.867 0.554 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.253 6.780 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.163 7.577 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.387 6.334 3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.736 4.383 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.096 3.937 2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.667 3.474 1.201 1.00 0.00 H new ATOM 369 N VAL A 25 -3.621 4.646 -1.144 1.00 0.00 N ATOM 370 CA VAL A 25 -4.892 3.967 -1.381 1.00 0.00 C ATOM 371 C VAL A 25 -4.780 3.018 -2.567 1.00 0.00 C ATOM 372 O VAL A 25 -5.109 1.837 -2.461 1.00 0.00 O ATOM 373 CB VAL A 25 -5.991 4.995 -1.652 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.232 4.287 -2.200 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.350 5.713 -0.349 1.00 0.00 C ATOM 0 H VAL A 25 -3.622 5.642 -1.363 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.144 3.390 -0.491 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.635 5.721 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.014 5.021 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.979 3.775 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.588 3.560 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.133 6.446 -0.541 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.705 4.986 0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.468 6.219 0.042 1.00 0.00 H new ATOM 385 N LEU A 26 -4.312 3.542 -3.695 1.00 0.00 N ATOM 386 CA LEU A 26 -4.160 2.730 -4.897 1.00 0.00 C ATOM 387 C LEU A 26 -3.135 1.627 -4.672 1.00 0.00 C ATOM 388 O LEU A 26 -3.301 0.504 -5.148 1.00 0.00 O ATOM 389 CB LEU A 26 -3.719 3.611 -6.069 1.00 0.00 C ATOM 390 CG LEU A 26 -4.933 3.956 -6.934 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.567 5.084 -7.901 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.369 2.722 -7.731 1.00 0.00 C ATOM 0 H LEU A 26 -4.033 4.517 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.122 2.273 -5.129 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.253 4.524 -5.697 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.970 3.092 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.752 4.278 -6.291 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.432 5.330 -8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.263 5.964 -7.335 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.745 4.762 -8.541 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.234 2.973 -8.345 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.551 2.395 -8.372 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.633 1.919 -7.043 1.00 0.00 H new ATOM 404 N ILE A 27 -2.074 1.954 -3.942 1.00 0.00 N ATOM 405 CA ILE A 27 -1.026 0.980 -3.663 1.00 0.00 C ATOM 406 C ILE A 27 -1.545 -0.118 -2.744 1.00 0.00 C ATOM 407 O ILE A 27 -1.394 -1.305 -3.032 1.00 0.00 O ATOM 408 CB ILE A 27 0.174 1.673 -3.010 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.066 2.283 -4.100 1.00 0.00 C ATOM 410 CG2 ILE A 27 0.980 0.658 -2.192 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.063 1.236 -4.608 1.00 0.00 C ATOM 0 H ILE A 27 -1.918 2.877 -3.536 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.715 0.530 -4.606 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.182 2.462 -2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.451 2.643 -4.925 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.602 3.145 -3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.832 1.157 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.346 0.230 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.337 -0.136 -2.848 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.692 1.677 -5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.688 0.897 -3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.519 0.387 -5.023 1.00 0.00 H new ATOM 423 N SER A 28 -2.148 0.288 -1.632 1.00 0.00 N ATOM 424 CA SER A 28 -2.680 -0.676 -0.675 1.00 0.00 C ATOM 425 C SER A 28 -3.672 -1.612 -1.353 1.00 0.00 C ATOM 426 O SER A 28 -3.651 -2.825 -1.134 1.00 0.00 O ATOM 427 CB SER A 28 -3.368 0.059 0.475 1.00 0.00 C ATOM 428 OG SER A 28 -4.331 0.961 -0.054 1.00 0.00 O ATOM 0 H SER A 28 -2.280 1.266 -1.373 1.00 0.00 H new ATOM 0 HA SER A 28 -1.853 -1.268 -0.283 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.850 -0.656 1.142 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.631 0.602 1.068 1.00 0.00 H new ATOM 0 HG SER A 28 -3.892 1.803 -0.295 1.00 0.00 H new ATOM 434 N LEU A 29 -4.542 -1.044 -2.174 1.00 0.00 N ATOM 435 CA LEU A 29 -5.541 -1.837 -2.876 1.00 0.00 C ATOM 436 C LEU A 29 -4.874 -2.871 -3.774 1.00 0.00 C ATOM 437 O LEU A 29 -5.308 -4.020 -3.839 1.00 0.00 O ATOM 438 CB LEU A 29 -6.438 -0.923 -3.720 1.00 0.00 C ATOM 439 CG LEU A 29 -7.851 -0.879 -3.129 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.477 -2.277 -3.187 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.776 -0.409 -1.673 1.00 0.00 C ATOM 0 H LEU A 29 -4.577 -0.044 -2.370 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.148 -2.357 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.018 0.082 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.476 -1.286 -4.747 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.466 -0.187 -3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.482 -2.243 -2.766 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.529 -2.610 -4.224 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.866 -2.973 -2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.780 -0.376 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.162 -1.102 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.333 0.586 -1.634 1.00 0.00 H new ATOM 453 N LEU A 30 -3.822 -2.455 -4.462 1.00 0.00 N ATOM 454 CA LEU A 30 -3.103 -3.356 -5.351 1.00 0.00 C ATOM 455 C LEU A 30 -2.487 -4.501 -4.559 1.00 0.00 C ATOM 456 O LEU A 30 -2.599 -5.666 -4.939 1.00 0.00 O ATOM 457 CB LEU A 30 -2.006 -2.589 -6.090 1.00 0.00 C ATOM 458 CG LEU A 30 -1.645 -3.331 -7.380 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.565 -2.863 -8.510 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.190 -3.034 -7.756 1.00 0.00 C ATOM 0 H LEU A 30 -3.449 -1.507 -4.423 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.806 -3.768 -6.075 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.346 -1.580 -6.321 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.125 -2.491 -5.455 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.768 -4.403 -7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.309 -3.390 -9.429 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.601 -3.074 -8.247 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.440 -1.791 -8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.064 -3.563 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.065 -1.962 -7.909 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.468 -3.365 -6.953 1.00 0.00 H new ATOM 472 N LEU A 31 -1.827 -4.164 -3.455 1.00 0.00 N ATOM 473 CA LEU A 31 -1.192 -5.175 -2.623 1.00 0.00 C ATOM 474 C LEU A 31 -2.208 -6.204 -2.157 1.00 0.00 C ATOM 475 O LEU A 31 -1.932 -7.403 -2.164 1.00 0.00 O ATOM 476 CB LEU A 31 -0.533 -4.514 -1.408 1.00 0.00 C ATOM 477 CG LEU A 31 0.933 -4.951 -1.301 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.004 -6.478 -1.209 1.00 0.00 C ATOM 479 CD2 LEU A 31 1.703 -4.475 -2.538 1.00 0.00 C ATOM 0 H LEU A 31 -1.720 -3.207 -3.120 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.431 -5.681 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.592 -3.429 -1.498 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.069 -4.788 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 31 1.378 -4.512 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.046 -6.790 -1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.459 -6.815 -0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.558 -6.917 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.745 -4.786 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.260 -4.912 -3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.653 -3.388 -2.602 1.00 0.00 H new ATOM 491 N THR A 32 -3.379 -5.731 -1.749 1.00 0.00 N ATOM 492 CA THR A 32 -4.430 -6.623 -1.280 1.00 0.00 C ATOM 493 C THR A 32 -4.838 -7.591 -2.385 1.00 0.00 C ATOM 494 O THR A 32 -4.979 -8.790 -2.154 1.00 0.00 O ATOM 495 CB THR A 32 -5.646 -5.807 -0.836 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.216 -4.528 -0.390 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.359 -6.534 0.304 1.00 0.00 C ATOM 0 H THR A 32 -3.623 -4.741 -1.733 1.00 0.00 H new ATOM 0 HA THR A 32 -4.049 -7.195 -0.434 1.00 0.00 H new ATOM 0 HB THR A 32 -6.333 -5.688 -1.674 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.046 -3.952 -1.164 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.225 -5.953 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.686 -7.516 -0.039 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.675 -6.652 1.144 1.00 0.00 H new ATOM 505 N VAL A 33 -5.022 -7.062 -3.591 1.00 0.00 N ATOM 506 CA VAL A 33 -5.412 -7.892 -4.725 1.00 0.00 C ATOM 507 C VAL A 33 -4.307 -8.886 -5.064 1.00 0.00 C ATOM 508 O VAL A 33 -4.575 -10.055 -5.338 1.00 0.00 O ATOM 509 CB VAL A 33 -5.700 -7.011 -5.941 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.860 -7.889 -7.184 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.993 -6.226 -5.705 1.00 0.00 C ATOM 0 H VAL A 33 -4.909 -6.072 -3.807 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.312 -8.444 -4.456 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.872 -6.318 -6.090 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.065 -7.260 -8.050 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.941 -8.451 -7.353 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.687 -8.583 -7.035 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.200 -5.597 -6.571 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.819 -6.922 -5.556 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.882 -5.600 -4.820 1.00 0.00 H new ATOM 521 N LEU A 34 -3.063 -8.416 -5.047 1.00 0.00 N ATOM 522 CA LEU A 34 -1.931 -9.281 -5.361 1.00 0.00 C ATOM 523 C LEU A 34 -1.781 -10.374 -4.307 1.00 0.00 C ATOM 524 O LEU A 34 -1.711 -11.556 -4.637 1.00 0.00 O ATOM 525 CB LEU A 34 -0.654 -8.448 -5.401 1.00 0.00 C ATOM 526 CG LEU A 34 -0.685 -7.509 -6.613 1.00 0.00 C ATOM 527 CD1 LEU A 34 0.140 -6.252 -6.320 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.090 -8.228 -7.828 1.00 0.00 C ATOM 0 H LEU A 34 -2.815 -7.453 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.107 -9.747 -6.331 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.558 -7.869 -4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.216 -9.102 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.717 -7.225 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.114 -5.590 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.277 -5.736 -5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.172 -6.535 -6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.111 -7.562 -8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.940 -8.512 -7.614 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.675 -9.122 -8.045 1.00 0.00 H new ATOM 540 N ALA A 35 -1.742 -9.971 -3.043 1.00 0.00 N ATOM 541 CA ALA A 35 -1.609 -10.927 -1.950 1.00 0.00 C ATOM 542 C ALA A 35 -2.759 -11.923 -1.982 1.00 0.00 C ATOM 543 O ALA A 35 -2.604 -13.085 -1.604 1.00 0.00 O ATOM 544 CB ALA A 35 -1.597 -10.195 -0.608 1.00 0.00 C ATOM 0 H ALA A 35 -1.800 -8.996 -2.750 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.669 -11.465 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.497 -10.919 0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.757 -9.501 -0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.528 -9.642 -0.487 1.00 0.00 H new ATOM 550 N LEU A 36 -3.916 -11.458 -2.431 1.00 0.00 N ATOM 551 CA LEU A 36 -5.098 -12.320 -2.501 1.00 0.00 C ATOM 552 C LEU A 36 -4.912 -13.404 -3.558 1.00 0.00 C ATOM 553 O LEU A 36 -5.153 -14.585 -3.301 1.00 0.00 O ATOM 554 CB LEU A 36 -6.339 -11.489 -2.836 1.00 0.00 C ATOM 555 CG LEU A 36 -7.574 -12.393 -2.861 1.00 0.00 C ATOM 556 CD1 LEU A 36 -8.719 -11.716 -2.105 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.998 -12.637 -4.311 1.00 0.00 C ATOM 0 H LEU A 36 -4.066 -10.501 -2.750 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.231 -12.794 -1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.470 -10.699 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.213 -11.003 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.336 -13.344 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.598 -12.360 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.419 -11.540 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.957 -10.764 -2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.877 -13.281 -4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.235 -11.685 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.184 -13.119 -4.852 1.00 0.00 H new ATOM 569 N LEU A 37 -4.485 -12.995 -4.749 1.00 0.00 N ATOM 570 CA LEU A 37 -4.269 -13.938 -5.840 1.00 0.00 C ATOM 571 C LEU A 37 -3.106 -14.869 -5.516 1.00 0.00 C ATOM 572 O LEU A 37 -3.145 -16.060 -5.830 1.00 0.00 O ATOM 573 CB LEU A 37 -3.973 -13.180 -7.134 1.00 0.00 C ATOM 574 CG LEU A 37 -5.248 -12.495 -7.627 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.884 -11.203 -8.362 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.992 -13.431 -8.582 1.00 0.00 C ATOM 0 H LEU A 37 -4.283 -12.023 -4.982 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.173 -14.533 -5.968 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.192 -12.439 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.600 -13.867 -7.893 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.886 -12.260 -6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.794 -10.715 -8.713 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.353 -10.535 -7.683 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.246 -11.437 -9.214 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.901 -12.944 -8.934 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.353 -13.665 -9.433 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.253 -14.352 -8.060 1.00 0.00 H new ATOM 588 N SER A 38 -2.072 -14.323 -4.885 1.00 0.00 N ATOM 589 CA SER A 38 -0.904 -15.117 -4.523 1.00 0.00 C ATOM 590 C SER A 38 -1.296 -16.247 -3.576 1.00 0.00 C ATOM 591 O SER A 38 -0.882 -17.393 -3.757 1.00 0.00 O ATOM 592 CB SER A 38 0.145 -14.228 -3.853 1.00 0.00 C ATOM 593 OG SER A 38 0.352 -14.672 -2.519 1.00 0.00 O ATOM 0 H SER A 38 -2.019 -13.341 -4.615 1.00 0.00 H new ATOM 0 HA SER A 38 -0.486 -15.549 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.081 -14.266 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.186 -13.189 -3.856 1.00 0.00 H new ATOM 0 HG SER A 38 1.025 -14.106 -2.087 1.00 0.00 H new ATOM 599 N HIS A 39 -2.095 -15.917 -2.566 1.00 0.00 N ATOM 600 CA HIS A 39 -2.535 -16.914 -1.597 1.00 0.00 C ATOM 601 C HIS A 39 -3.346 -18.008 -2.284 1.00 0.00 C ATOM 602 O HIS A 39 -3.127 -19.196 -2.049 1.00 0.00 O ATOM 603 CB HIS A 39 -3.390 -16.248 -0.516 1.00 0.00 C ATOM 604 CG HIS A 39 -3.935 -17.299 0.410 1.00 0.00 C ATOM 605 ND1 HIS A 39 -5.103 -17.993 0.137 1.00 0.00 N ATOM 606 CD2 HIS A 39 -3.482 -17.786 1.612 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.312 -18.851 1.152 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.355 -18.766 2.078 1.00 0.00 N ATOM 0 H HIS A 39 -2.448 -14.975 -2.398 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.653 -17.363 -1.140 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.792 -15.529 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.208 -15.693 -0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.586 -17.459 2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.153 -19.527 1.210 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.279 -19.303 2.942 1.00 0.00 H new ATOM 616 N ARG A 40 -4.281 -17.599 -3.136 1.00 0.00 N ATOM 617 CA ARG A 40 -5.119 -18.554 -3.852 1.00 0.00 C ATOM 618 C ARG A 40 -4.263 -19.470 -4.721 1.00 0.00 C ATOM 619 O ARG A 40 -4.497 -20.677 -4.789 1.00 0.00 O ATOM 620 CB ARG A 40 -6.129 -17.810 -4.728 1.00 0.00 C ATOM 621 CG ARG A 40 -7.484 -17.763 -4.019 1.00 0.00 C ATOM 622 CD ARG A 40 -8.459 -16.918 -4.840 1.00 0.00 C ATOM 623 NE ARG A 40 -9.702 -16.723 -4.101 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.576 -17.714 -3.953 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.329 -18.886 -4.472 1.00 0.00 N ATOM 626 NH2 ARG A 40 -11.681 -17.515 -3.288 1.00 0.00 N ATOM 0 H ARG A 40 -4.476 -16.620 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.653 -19.161 -3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.776 -16.798 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.228 -18.310 -5.692 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.876 -18.772 -3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.370 -17.340 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.009 -15.952 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.666 -17.409 -5.791 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.904 -15.811 -3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.465 -19.042 -4.991 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.000 -19.646 -4.358 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.874 -16.599 -2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.352 -18.275 -3.174 1.00 0.00 H new ATOM 640 N ARG A 41 -3.268 -18.889 -5.383 1.00 0.00 N ATOM 641 CA ARG A 41 -2.384 -19.664 -6.246 1.00 0.00 C ATOM 642 C ARG A 41 -1.617 -20.702 -5.433 1.00 0.00 C ATOM 643 O ARG A 41 -1.524 -21.867 -5.828 1.00 0.00 O ATOM 644 CB ARG A 41 -1.396 -18.731 -6.951 1.00 0.00 C ATOM 645 CG ARG A 41 -1.277 -19.131 -8.422 1.00 0.00 C ATOM 646 CD ARG A 41 -0.275 -18.210 -9.122 1.00 0.00 C ATOM 647 NE ARG A 41 -0.042 -18.664 -10.489 1.00 0.00 N ATOM 648 CZ ARG A 41 0.787 -19.669 -10.745 1.00 0.00 C ATOM 649 NH1 ARG A 41 1.409 -20.269 -9.767 1.00 0.00 N ATOM 650 NH2 ARG A 41 0.980 -20.058 -11.975 1.00 0.00 N ATOM 0 H ARG A 41 -3.054 -17.893 -5.339 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.991 -20.180 -6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.734 -17.698 -6.870 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.420 -18.786 -6.468 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.952 -20.168 -8.503 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.250 -19.064 -8.908 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.654 -17.188 -9.130 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.665 -18.197 -8.570 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.524 -18.202 -11.260 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.258 -19.966 -8.805 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.046 -21.041 -9.965 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.494 -19.590 -12.740 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.617 -20.830 -12.172 1.00 0.00 H new ATOM 664 N THR A 42 -1.072 -20.274 -4.298 1.00 0.00 N ATOM 665 CA THR A 42 -0.314 -21.176 -3.439 1.00 0.00 C ATOM 666 C THR A 42 -1.192 -22.333 -2.979 1.00 0.00 C ATOM 667 O THR A 42 -0.772 -23.488 -2.990 1.00 0.00 O ATOM 668 CB THR A 42 0.215 -20.414 -2.221 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.873 -19.832 -1.517 1.00 0.00 O ATOM 670 CG2 THR A 42 1.174 -19.315 -2.683 1.00 0.00 C ATOM 0 H THR A 42 -1.140 -19.316 -3.954 1.00 0.00 H new ATOM 0 HA THR A 42 0.526 -21.575 -4.008 1.00 0.00 H new ATOM 0 HB THR A 42 0.745 -21.103 -1.563 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.623 -19.692 -2.132 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.551 -18.773 -1.816 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.009 -19.763 -3.221 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.646 -18.625 -3.342 1.00 0.00 H new ATOM 678 N LEU A 43 -2.412 -22.013 -2.565 1.00 0.00 N ATOM 679 CA LEU A 43 -3.336 -23.039 -2.101 1.00 0.00 C ATOM 680 C LEU A 43 -3.555 -24.091 -3.176 1.00 0.00 C ATOM 681 O LEU A 43 -3.607 -25.284 -2.884 1.00 0.00 O ATOM 682 CB LEU A 43 -4.679 -22.399 -1.719 1.00 0.00 C ATOM 683 CG LEU A 43 -5.162 -22.951 -0.372 1.00 0.00 C ATOM 684 CD1 LEU A 43 -5.283 -24.474 -0.464 1.00 0.00 C ATOM 685 CD2 LEU A 43 -4.162 -22.580 0.730 1.00 0.00 C ATOM 0 H LEU A 43 -2.781 -21.062 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.903 -23.522 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.571 -21.316 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.421 -22.603 -2.491 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.134 -22.520 -0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.626 -24.870 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.999 -24.736 -1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.310 -24.902 -0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.510 -22.974 1.685 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.187 -23.006 0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.078 -21.495 0.795 1.00 0.00 H new