USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 157 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 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot -65:sc= 1.11 USER MOD Single : A 62 THR OG1 : rot -49:sc= 0.34 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc=0.000463 USER MOD Single : A 68 THR OG1 : rot 38:sc= 0.926 USER MOD Single : A 70 GLN : amide:sc= -0.932 K(o=-0.93,f=-3!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ -126:sc= -0.874 (180deg=-1.37) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -2.523 -0.853 5.396 1.00 0.00 N ATOM 242 CA ALA A 59 -1.316 -1.656 5.035 1.00 0.00 C ATOM 243 C ALA A 59 -1.671 -2.682 3.957 1.00 0.00 C ATOM 244 O ALA A 59 -0.912 -2.922 3.039 1.00 0.00 O ATOM 245 CB ALA A 59 -0.901 -2.362 6.326 1.00 0.00 C ATOM 0 HA ALA A 59 -0.514 -1.035 4.637 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.018 -2.973 6.139 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.673 -1.619 7.090 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.716 -2.998 6.671 1.00 0.00 H new ATOM 251 N MET A 60 -2.818 -3.292 4.067 1.00 0.00 N ATOM 252 CA MET A 60 -3.228 -4.306 3.056 1.00 0.00 C ATOM 253 C MET A 60 -2.074 -5.273 2.771 1.00 0.00 C ATOM 254 O MET A 60 -1.494 -5.268 1.704 1.00 0.00 O ATOM 255 CB MET A 60 -3.581 -3.501 1.803 1.00 0.00 C ATOM 256 CG MET A 60 -3.957 -4.456 0.667 1.00 0.00 C ATOM 257 SD MET A 60 -5.188 -5.648 1.256 1.00 0.00 S ATOM 258 CE MET A 60 -6.220 -5.667 -0.230 1.00 0.00 C ATOM 0 H MET A 60 -3.491 -3.131 4.816 1.00 0.00 H new ATOM 0 HA MET A 60 -4.067 -4.911 3.399 1.00 0.00 H new ATOM 0 HB2 MET A 60 -4.411 -2.826 2.014 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.734 -2.882 1.506 1.00 0.00 H new ATOM 0 HG2 MET A 60 -4.356 -3.894 -0.177 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.070 -4.980 0.311 1.00 0.00 H new ATOM 0 HE1 MET A 60 -7.056 -6.351 -0.084 1.00 0.00 H new ATOM 0 HE2 MET A 60 -6.601 -4.664 -0.421 1.00 0.00 H new ATOM 0 HE3 MET A 60 -5.626 -5.998 -1.082 1.00 0.00 H new ATOM 268 N SER A 61 -1.746 -6.106 3.719 1.00 0.00 N ATOM 269 CA SER A 61 -0.636 -7.082 3.512 1.00 0.00 C ATOM 270 C SER A 61 0.537 -6.420 2.786 1.00 0.00 C ATOM 271 O SER A 61 0.789 -6.688 1.628 1.00 0.00 O ATOM 272 CB SER A 61 -1.239 -8.189 2.647 1.00 0.00 C ATOM 273 OG SER A 61 -0.210 -8.789 1.869 1.00 0.00 O ATOM 0 H SER A 61 -2.199 -6.154 4.631 1.00 0.00 H new ATOM 0 HA SER A 61 -0.247 -7.462 4.457 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.719 -8.938 3.277 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.011 -7.778 1.996 1.00 0.00 H new ATOM 0 HG SER A 61 0.151 -8.130 1.239 1.00 0.00 H new ATOM 279 N THR A 62 1.260 -5.568 3.465 1.00 0.00 N ATOM 280 CA THR A 62 2.430 -4.885 2.835 1.00 0.00 C ATOM 281 C THR A 62 2.139 -4.522 1.375 1.00 0.00 C ATOM 282 O THR A 62 3.015 -4.548 0.534 1.00 0.00 O ATOM 283 CB THR A 62 3.572 -5.899 2.917 1.00 0.00 C ATOM 284 OG1 THR A 62 4.794 -5.257 2.583 1.00 0.00 O ATOM 285 CG2 THR A 62 3.316 -7.051 1.942 1.00 0.00 C ATOM 0 H THR A 62 1.089 -5.314 4.438 1.00 0.00 H new ATOM 0 HA THR A 62 2.670 -3.950 3.341 1.00 0.00 H new ATOM 0 HB THR A 62 3.631 -6.296 3.930 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.683 -4.756 1.748 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.133 -7.770 2.005 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.378 -7.544 2.199 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.254 -6.661 0.926 1.00 0.00 H new ATOM 293 N TYR A 63 0.918 -4.177 1.068 1.00 0.00 N ATOM 294 CA TYR A 63 0.586 -3.807 -0.340 1.00 0.00 C ATOM 295 C TYR A 63 0.244 -2.317 -0.429 1.00 0.00 C ATOM 296 O TYR A 63 -0.904 -1.925 -0.351 1.00 0.00 O ATOM 297 CB TYR A 63 -0.625 -4.666 -0.710 1.00 0.00 C ATOM 298 CG TYR A 63 -0.620 -4.931 -2.200 1.00 0.00 C ATOM 299 CD1 TYR A 63 -0.900 -3.894 -3.099 1.00 0.00 C ATOM 300 CD2 TYR A 63 -0.335 -6.216 -2.681 1.00 0.00 C ATOM 301 CE1 TYR A 63 -0.893 -4.141 -4.478 1.00 0.00 C ATOM 302 CE2 TYR A 63 -0.329 -6.461 -4.060 1.00 0.00 C ATOM 303 CZ TYR A 63 -0.608 -5.425 -4.958 1.00 0.00 C ATOM 304 OH TYR A 63 -0.603 -5.668 -6.315 1.00 0.00 O ATOM 0 H TYR A 63 0.140 -4.135 1.726 1.00 0.00 H new ATOM 0 HA TYR A 63 1.422 -3.980 -1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.597 -5.608 -0.162 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -1.546 -4.158 -0.423 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.121 -2.904 -2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.120 -7.017 -1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.107 -3.341 -5.171 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.109 -7.451 -4.431 1.00 0.00 H new ATOM 0 HH TYR A 63 -0.386 -6.610 -6.478 1.00 0.00 H new ATOM 314 N THR A 64 1.237 -1.485 -0.594 1.00 0.00 N ATOM 315 CA THR A 64 0.978 -0.018 -0.694 1.00 0.00 C ATOM 316 C THR A 64 0.930 0.401 -2.162 1.00 0.00 C ATOM 317 O THR A 64 -0.060 0.917 -2.641 1.00 0.00 O ATOM 318 CB THR A 64 2.167 0.648 0.004 1.00 0.00 C ATOM 319 OG1 THR A 64 2.663 -0.214 1.018 1.00 0.00 O ATOM 320 CG2 THR A 64 1.723 1.975 0.625 1.00 0.00 C ATOM 0 H THR A 64 2.217 -1.757 -0.664 1.00 0.00 H new ATOM 0 HA THR A 64 0.028 0.265 -0.241 1.00 0.00 H new ATOM 0 HB THR A 64 2.955 0.840 -0.725 1.00 0.00 H new ATOM 0 HG1 THR A 64 3.425 0.211 1.464 1.00 0.00 H new ATOM 0 HG21 THR A 64 2.571 2.447 1.121 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.347 2.635 -0.157 1.00 0.00 H new ATOM 0 HG23 THR A 64 0.934 1.790 1.354 1.00 0.00 H new ATOM 328 N GLY A 65 1.997 0.176 -2.879 1.00 0.00 N ATOM 329 CA GLY A 65 2.025 0.553 -4.318 1.00 0.00 C ATOM 330 C GLY A 65 2.940 -0.408 -5.077 1.00 0.00 C ATOM 331 O GLY A 65 3.682 -0.013 -5.954 1.00 0.00 O ATOM 0 H GLY A 65 2.853 -0.254 -2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.018 0.519 -4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 65 2.381 1.577 -4.430 1.00 0.00 H new ATOM 335 N ILE A 66 2.891 -1.670 -4.751 1.00 0.00 N ATOM 336 CA ILE A 66 3.756 -2.654 -5.461 1.00 0.00 C ATOM 337 C ILE A 66 5.213 -2.184 -5.450 1.00 0.00 C ATOM 338 O ILE A 66 5.836 -2.060 -6.486 1.00 0.00 O ATOM 339 CB ILE A 66 3.218 -2.680 -6.894 1.00 0.00 C ATOM 340 CG1 ILE A 66 1.800 -3.262 -6.901 1.00 0.00 C ATOM 341 CG2 ILE A 66 4.129 -3.539 -7.775 1.00 0.00 C ATOM 342 CD1 ILE A 66 1.295 -3.361 -8.344 1.00 0.00 C ATOM 0 H ILE A 66 2.291 -2.062 -4.025 1.00 0.00 H new ATOM 0 HA ILE A 66 3.736 -3.638 -4.993 1.00 0.00 H new ATOM 0 HB ILE A 66 3.194 -1.663 -7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.798 -4.248 -6.435 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.133 -2.630 -6.314 1.00 0.00 H new ATOM 0 HG21 ILE A 66 3.741 -3.554 -8.794 1.00 0.00 H new ATOM 0 HG22 ILE A 66 5.135 -3.120 -7.776 1.00 0.00 H new ATOM 0 HG23 ILE A 66 4.160 -4.556 -7.384 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.287 -3.775 -8.349 1.00 0.00 H new ATOM 0 HD12 ILE A 66 1.282 -2.368 -8.794 1.00 0.00 H new ATOM 0 HD13 ILE A 66 1.957 -4.010 -8.917 1.00 0.00 H new ATOM 354 N PHE A 67 5.766 -1.919 -4.296 1.00 0.00 N ATOM 355 CA PHE A 67 7.182 -1.459 -4.257 1.00 0.00 C ATOM 356 C PHE A 67 8.051 -2.414 -5.072 1.00 0.00 C ATOM 357 O PHE A 67 7.987 -3.616 -4.917 1.00 0.00 O ATOM 358 CB PHE A 67 7.588 -1.470 -2.778 1.00 0.00 C ATOM 359 CG PHE A 67 7.368 -2.841 -2.183 1.00 0.00 C ATOM 360 CD1 PHE A 67 8.314 -3.855 -2.381 1.00 0.00 C ATOM 361 CD2 PHE A 67 6.219 -3.097 -1.426 1.00 0.00 C ATOM 362 CE1 PHE A 67 8.110 -5.123 -1.825 1.00 0.00 C ATOM 363 CE2 PHE A 67 6.014 -4.364 -0.869 1.00 0.00 C ATOM 364 CZ PHE A 67 6.959 -5.378 -1.068 1.00 0.00 C ATOM 0 H PHE A 67 5.304 -2.000 -3.390 1.00 0.00 H new ATOM 0 HA PHE A 67 7.306 -0.464 -4.684 1.00 0.00 H new ATOM 0 HB2 PHE A 67 8.636 -1.188 -2.680 1.00 0.00 H new ATOM 0 HB3 PHE A 67 7.006 -0.730 -2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 67 9.202 -3.658 -2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.490 -2.316 -1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 67 8.839 -5.904 -1.979 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.127 -4.560 -0.285 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.801 -6.356 -0.638 1.00 0.00 H new ATOM 374 N THR A 68 8.849 -1.892 -5.958 1.00 0.00 N ATOM 375 CA THR A 68 9.702 -2.780 -6.790 1.00 0.00 C ATOM 376 C THR A 68 11.108 -2.195 -6.928 1.00 0.00 C ATOM 377 O THR A 68 11.305 -1.163 -7.539 1.00 0.00 O ATOM 378 CB THR A 68 9.005 -2.825 -8.151 1.00 0.00 C ATOM 379 OG1 THR A 68 8.890 -1.505 -8.664 1.00 0.00 O ATOM 380 CG2 THR A 68 7.611 -3.436 -7.993 1.00 0.00 C ATOM 0 H THR A 68 8.947 -0.893 -6.141 1.00 0.00 H new ATOM 0 HA THR A 68 9.817 -3.771 -6.352 1.00 0.00 H new ATOM 0 HB THR A 68 9.590 -3.435 -8.840 1.00 0.00 H new ATOM 0 HG1 THR A 68 9.697 -0.996 -8.441 1.00 0.00 H new ATOM 0 HG21 THR A 68 7.115 -3.467 -8.963 1.00 0.00 H new ATOM 0 HG22 THR A 68 7.700 -4.448 -7.598 1.00 0.00 H new ATOM 0 HG23 THR A 68 7.023 -2.828 -7.305 1.00 0.00 H new ATOM 388 N ASP A 69 12.089 -2.850 -6.370 1.00 0.00 N ATOM 389 CA ASP A 69 13.480 -2.330 -6.478 1.00 0.00 C ATOM 390 C ASP A 69 13.543 -0.882 -5.985 1.00 0.00 C ATOM 391 O ASP A 69 12.528 -0.253 -5.767 1.00 0.00 O ATOM 392 CB ASP A 69 13.803 -2.405 -7.972 1.00 0.00 C ATOM 393 CG ASP A 69 15.307 -2.229 -8.186 1.00 0.00 C ATOM 394 OD1 ASP A 69 16.065 -2.884 -7.490 1.00 0.00 O ATOM 395 OD2 ASP A 69 15.676 -1.444 -9.045 1.00 0.00 O ATOM 0 H ASP A 69 11.988 -3.719 -5.846 1.00 0.00 H new ATOM 0 HA ASP A 69 14.188 -2.898 -5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 69 13.479 -3.364 -8.376 1.00 0.00 H new ATOM 0 HB3 ASP A 69 13.257 -1.631 -8.511 1.00 0.00 H new ATOM 400 N GLN A 70 14.731 -0.357 -5.818 1.00 0.00 N ATOM 401 CA GLN A 70 14.897 1.057 -5.349 1.00 0.00 C ATOM 402 C GLN A 70 14.301 1.268 -3.948 1.00 0.00 C ATOM 403 O GLN A 70 14.994 1.660 -3.030 1.00 0.00 O ATOM 404 CB GLN A 70 14.173 1.921 -6.386 1.00 0.00 C ATOM 405 CG GLN A 70 14.212 3.383 -5.942 1.00 0.00 C ATOM 406 CD GLN A 70 15.662 3.813 -5.717 1.00 0.00 C ATOM 407 OE1 GLN A 70 16.576 3.210 -6.243 1.00 0.00 O ATOM 408 NE2 GLN A 70 15.913 4.839 -4.950 1.00 0.00 N ATOM 0 H GLN A 70 15.606 -0.853 -5.989 1.00 0.00 H new ATOM 0 HA GLN A 70 15.951 1.320 -5.264 1.00 0.00 H new ATOM 0 HB2 GLN A 70 14.647 1.813 -7.361 1.00 0.00 H new ATOM 0 HB3 GLN A 70 13.140 1.590 -6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 70 13.748 4.016 -6.699 1.00 0.00 H new ATOM 0 HG3 GLN A 70 13.638 3.510 -5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 70 15.146 5.345 -4.508 1.00 0.00 H new ATOM 0 HE22 GLN A 70 16.877 5.134 -4.792 1.00 0.00 H new ATOM 417 N VAL A 71 13.029 1.030 -3.772 1.00 0.00 N ATOM 418 CA VAL A 71 12.412 1.242 -2.427 1.00 0.00 C ATOM 419 C VAL A 71 12.587 -0.001 -1.541 1.00 0.00 C ATOM 420 O VAL A 71 11.770 -0.285 -0.687 1.00 0.00 O ATOM 421 CB VAL A 71 10.931 1.507 -2.718 1.00 0.00 C ATOM 422 CG1 VAL A 71 10.142 1.565 -1.408 1.00 0.00 C ATOM 423 CG2 VAL A 71 10.787 2.847 -3.447 1.00 0.00 C ATOM 0 H VAL A 71 12.392 0.699 -4.496 1.00 0.00 H new ATOM 0 HA VAL A 71 12.877 2.065 -1.884 1.00 0.00 H new ATOM 0 HB VAL A 71 10.542 0.701 -3.340 1.00 0.00 H new ATOM 0 HG11 VAL A 71 9.091 1.754 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 71 10.239 0.615 -0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 71 10.533 2.368 -0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 71 9.734 3.037 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 71 11.183 3.646 -2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 71 11.341 2.812 -4.385 1.00 0.00 H new ATOM 433 N LEU A 72 13.651 -0.738 -1.727 1.00 0.00 N ATOM 434 CA LEU A 72 13.871 -1.950 -0.885 1.00 0.00 C ATOM 435 C LEU A 72 15.323 -2.001 -0.391 1.00 0.00 C ATOM 436 O LEU A 72 15.942 -3.046 -0.354 1.00 0.00 O ATOM 437 CB LEU A 72 13.568 -3.131 -1.808 1.00 0.00 C ATOM 438 CG LEU A 72 12.269 -3.808 -1.358 1.00 0.00 C ATOM 439 CD1 LEU A 72 11.186 -2.751 -1.117 1.00 0.00 C ATOM 440 CD2 LEU A 72 11.797 -4.776 -2.445 1.00 0.00 C ATOM 0 H LEU A 72 14.374 -0.554 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 72 13.240 -1.957 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 72 13.474 -2.787 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 72 14.391 -3.846 -1.784 1.00 0.00 H new ATOM 0 HG LEU A 72 12.452 -4.353 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 72 10.266 -3.240 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 72 11.518 -2.060 -0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 72 11.003 -2.201 -2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 72 10.873 -5.258 -2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 72 11.619 -4.226 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 72 12.562 -5.534 -2.615 1.00 0.00 H new ATOM 452 N SER A 73 15.868 -0.879 -0.004 1.00 0.00 N ATOM 453 CA SER A 73 17.273 -0.857 0.498 1.00 0.00 C ATOM 454 C SER A 73 17.694 0.583 0.793 1.00 0.00 C ATOM 455 O SER A 73 18.583 1.124 0.164 1.00 0.00 O ATOM 456 CB SER A 73 18.115 -1.440 -0.633 1.00 0.00 C ATOM 457 OG SER A 73 19.084 -2.326 -0.087 1.00 0.00 O ATOM 0 H SER A 73 15.399 0.027 -0.014 1.00 0.00 H new ATOM 0 HA SER A 73 17.392 -1.425 1.421 1.00 0.00 H new ATOM 0 HB2 SER A 73 17.478 -1.971 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 73 18.607 -0.640 -1.186 1.00 0.00 H new ATOM 0 HG SER A 73 19.626 -2.704 -0.811 1.00 0.00 H new ATOM 463 N VAL A 74 17.055 1.210 1.740 1.00 0.00 N ATOM 464 CA VAL A 74 17.406 2.619 2.073 1.00 0.00 C ATOM 465 C VAL A 74 18.006 2.703 3.480 1.00 0.00 C ATOM 466 O VAL A 74 18.887 3.496 3.741 1.00 0.00 O ATOM 467 CB VAL A 74 16.075 3.375 2.008 1.00 0.00 C ATOM 468 CG1 VAL A 74 16.211 4.725 2.714 1.00 0.00 C ATOM 469 CG2 VAL A 74 15.690 3.602 0.545 1.00 0.00 C ATOM 0 H VAL A 74 16.303 0.807 2.299 1.00 0.00 H new ATOM 0 HA VAL A 74 18.149 3.034 1.392 1.00 0.00 H new ATOM 0 HB VAL A 74 15.302 2.787 2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 74 15.262 5.259 2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 74 16.483 4.564 3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 74 16.985 5.316 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 74 14.743 4.140 0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 74 16.465 4.188 0.051 1.00 0.00 H new ATOM 0 HG23 VAL A 74 15.587 2.640 0.042 1.00 0.00 H new ATOM 479 N LEU A 75 17.529 1.893 4.386 1.00 0.00 N ATOM 480 CA LEU A 75 18.058 1.925 5.782 1.00 0.00 C ATOM 481 C LEU A 75 19.578 2.114 5.796 1.00 0.00 C ATOM 482 O LEU A 75 20.096 2.977 6.478 1.00 0.00 O ATOM 483 CB LEU A 75 17.686 0.566 6.373 1.00 0.00 C ATOM 484 CG LEU A 75 17.424 0.717 7.872 1.00 0.00 C ATOM 485 CD1 LEU A 75 18.579 1.481 8.518 1.00 0.00 C ATOM 486 CD2 LEU A 75 16.121 1.492 8.083 1.00 0.00 C ATOM 0 H LEU A 75 16.793 1.207 4.220 1.00 0.00 H new ATOM 0 HA LEU A 75 17.641 2.756 6.351 1.00 0.00 H new ATOM 0 HB2 LEU A 75 16.800 0.172 5.876 1.00 0.00 H new ATOM 0 HB3 LEU A 75 18.491 -0.149 6.204 1.00 0.00 H new ATOM 0 HG LEU A 75 17.341 -0.270 8.328 1.00 0.00 H new ATOM 0 HD11 LEU A 75 18.392 1.588 9.586 1.00 0.00 H new ATOM 0 HD12 LEU A 75 19.508 0.932 8.366 1.00 0.00 H new ATOM 0 HD13 LEU A 75 18.662 2.468 8.063 1.00 0.00 H new ATOM 0 HD21 LEU A 75 15.931 1.601 9.151 1.00 0.00 H new ATOM 0 HD22 LEU A 75 16.206 2.478 7.627 1.00 0.00 H new ATOM 0 HD23 LEU A 75 15.296 0.949 7.622 1.00 0.00 H new ATOM 498 N LYS A 76 20.297 1.313 5.063 1.00 0.00 N ATOM 499 CA LYS A 76 21.782 1.453 5.057 1.00 0.00 C ATOM 500 C LYS A 76 22.234 2.376 3.922 1.00 0.00 C ATOM 501 O LYS A 76 22.983 3.308 4.130 1.00 0.00 O ATOM 502 CB LYS A 76 22.316 0.035 4.846 1.00 0.00 C ATOM 503 CG LYS A 76 23.819 0.097 4.563 1.00 0.00 C ATOM 504 CD LYS A 76 24.578 -0.647 5.663 1.00 0.00 C ATOM 505 CE LYS A 76 25.695 -1.485 5.037 1.00 0.00 C ATOM 506 NZ LYS A 76 26.584 -0.500 4.362 1.00 0.00 N ATOM 0 H LYS A 76 19.925 0.571 4.470 1.00 0.00 H new ATOM 0 HA LYS A 76 22.153 1.895 5.982 1.00 0.00 H new ATOM 0 HB2 LYS A 76 22.126 -0.573 5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 76 21.797 -0.441 4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 76 24.035 -0.349 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 76 24.149 1.135 4.518 1.00 0.00 H new ATOM 0 HD2 LYS A 76 24.998 0.064 6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 76 23.896 -1.289 6.220 1.00 0.00 H new ATOM 0 HE2 LYS A 76 26.237 -2.050 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 76 25.295 -2.208 4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 26.708 -0.770 3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 26.156 0.446 4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 27.510 -0.487 4.835 1.00 0.00 H new ATOM 520 N GLY A 77 21.792 2.121 2.720 1.00 0.00 N ATOM 521 CA GLY A 77 22.209 2.984 1.579 1.00 0.00 C ATOM 522 C GLY A 77 23.587 2.535 1.092 1.00 0.00 C ATOM 523 O GLY A 77 24.446 3.339 0.787 1.00 0.00 O ATOM 0 H GLY A 77 21.163 1.355 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 77 21.483 2.914 0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 77 22.241 4.028 1.889 1.00 0.00 H new ATOM 527 N GLU A 78 23.803 1.251 1.024 1.00 0.00 N ATOM 528 CA GLU A 78 25.121 0.733 0.564 1.00 0.00 C ATOM 529 C GLU A 78 25.137 -0.795 0.670 1.00 0.00 C ATOM 530 O GLU A 78 26.119 -1.387 1.071 1.00 0.00 O ATOM 531 CB GLU A 78 26.147 1.347 1.519 1.00 0.00 C ATOM 532 CG GLU A 78 27.072 2.295 0.749 1.00 0.00 C ATOM 533 CD GLU A 78 27.596 1.591 -0.505 1.00 0.00 C ATOM 534 OE1 GLU A 78 27.684 0.374 -0.483 1.00 0.00 O ATOM 535 OE2 GLU A 78 27.900 2.280 -1.464 1.00 0.00 O ATOM 0 H GLU A 78 23.119 0.535 1.269 1.00 0.00 H new ATOM 0 HA GLU A 78 25.333 0.990 -0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 78 25.637 1.889 2.315 1.00 0.00 H new ATOM 0 HB3 GLU A 78 26.732 0.559 1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 78 26.533 3.201 0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 78 27.905 2.601 1.382 1.00 0.00 H new ATOM 542 N GLU A 79 24.045 -1.429 0.321 1.00 0.00 N ATOM 543 CA GLU A 79 23.969 -2.923 0.402 1.00 0.00 C ATOM 544 C GLU A 79 25.294 -3.560 -0.021 1.00 0.00 C ATOM 545 O GLU A 79 25.557 -4.671 0.408 1.00 0.00 O ATOM 546 CB GLU A 79 22.854 -3.318 -0.570 1.00 0.00 C ATOM 547 CG GLU A 79 23.337 -3.135 -2.010 1.00 0.00 C ATOM 548 CD GLU A 79 23.469 -1.644 -2.321 1.00 0.00 C ATOM 549 OE1 GLU A 79 22.455 -0.968 -2.313 1.00 0.00 O ATOM 550 OE2 GLU A 79 24.582 -1.204 -2.561 1.00 0.00 O ATOM 551 OXT GLU A 79 26.020 -2.927 -0.770 1.00 0.00 O ATOM 0 H GLU A 79 23.197 -0.974 -0.019 1.00 0.00 H new ATOM 0 HA GLU A 79 23.770 -3.263 1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 79 22.563 -4.355 -0.403 1.00 0.00 H new ATOM 0 HB3 GLU A 79 21.970 -2.706 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 79 24.297 -3.632 -2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 79 22.635 -3.600 -2.702 1.00 0.00 H new