USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=6 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 180:sc= -0.216 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.0465 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.583 K(o=-0.58,f=-2.2!) USER MOD Single : A 73 SER OG : rot 60:sc= 1.02 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -3.722 -0.075 1.951 1.00 0.00 N ATOM 242 CA ALA A 59 -2.260 0.042 2.237 1.00 0.00 C ATOM 243 C ALA A 59 -1.584 -1.326 2.097 1.00 0.00 C ATOM 244 O ALA A 59 -0.796 -1.729 2.930 1.00 0.00 O ATOM 245 CB ALA A 59 -2.157 0.555 3.678 1.00 0.00 C ATOM 0 HA ALA A 59 -1.762 0.716 1.541 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -1.107 0.663 3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -2.654 1.522 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.636 -0.155 4.352 1.00 0.00 H new ATOM 251 N MET A 60 -1.883 -2.040 1.044 1.00 0.00 N ATOM 252 CA MET A 60 -1.250 -3.376 0.847 1.00 0.00 C ATOM 253 C MET A 60 0.030 -3.227 0.019 1.00 0.00 C ATOM 254 O MET A 60 0.516 -2.134 -0.194 1.00 0.00 O ATOM 255 CB MET A 60 -2.285 -4.212 0.090 1.00 0.00 C ATOM 256 CG MET A 60 -3.338 -4.736 1.070 1.00 0.00 C ATOM 257 SD MET A 60 -2.559 -5.876 2.240 1.00 0.00 S ATOM 258 CE MET A 60 -3.614 -7.308 1.905 1.00 0.00 C ATOM 0 H MET A 60 -2.536 -1.756 0.314 1.00 0.00 H new ATOM 0 HA MET A 60 -0.973 -3.844 1.792 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.761 -3.608 -0.682 1.00 0.00 H new ATOM 0 HB3 MET A 60 -1.796 -5.046 -0.414 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.797 -3.905 1.606 1.00 0.00 H new ATOM 0 HG3 MET A 60 -4.135 -5.244 0.527 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.303 -8.144 2.532 1.00 0.00 H new ATOM 0 HE2 MET A 60 -4.651 -7.055 2.125 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.524 -7.589 0.856 1.00 0.00 H new ATOM 268 N SER A 61 0.580 -4.314 -0.448 1.00 0.00 N ATOM 269 CA SER A 61 1.830 -4.229 -1.260 1.00 0.00 C ATOM 270 C SER A 61 2.822 -3.268 -0.599 1.00 0.00 C ATOM 271 O SER A 61 3.664 -2.684 -1.252 1.00 0.00 O ATOM 272 CB SER A 61 1.391 -3.686 -2.620 1.00 0.00 C ATOM 273 OG SER A 61 -0.017 -3.827 -2.754 1.00 0.00 O ATOM 0 H SER A 61 0.219 -5.257 -0.303 1.00 0.00 H new ATOM 0 HA SER A 61 2.327 -5.195 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.673 -2.637 -2.713 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.899 -4.225 -3.420 1.00 0.00 H new ATOM 0 HG SER A 61 -0.299 -3.478 -3.625 1.00 0.00 H new ATOM 279 N THR A 62 2.724 -3.096 0.691 1.00 0.00 N ATOM 280 CA THR A 62 3.655 -2.166 1.392 1.00 0.00 C ATOM 281 C THR A 62 3.683 -0.818 0.670 1.00 0.00 C ATOM 282 O THR A 62 4.662 -0.099 0.712 1.00 0.00 O ATOM 283 CB THR A 62 5.026 -2.842 1.320 1.00 0.00 C ATOM 284 OG1 THR A 62 5.003 -4.039 2.085 1.00 0.00 O ATOM 285 CG2 THR A 62 6.090 -1.898 1.881 1.00 0.00 C ATOM 0 H THR A 62 2.040 -3.559 1.290 1.00 0.00 H new ATOM 0 HA THR A 62 3.353 -1.974 2.422 1.00 0.00 H new ATOM 0 HB THR A 62 5.262 -3.078 0.282 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.880 -4.474 2.038 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.067 -2.379 1.830 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.107 -0.979 1.295 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.856 -1.662 2.919 1.00 0.00 H new ATOM 293 N TYR A 63 2.615 -0.473 0.002 1.00 0.00 N ATOM 294 CA TYR A 63 2.585 0.825 -0.728 1.00 0.00 C ATOM 295 C TYR A 63 1.782 1.868 0.052 1.00 0.00 C ATOM 296 O TYR A 63 0.708 2.270 -0.352 1.00 0.00 O ATOM 297 CB TYR A 63 1.900 0.520 -2.061 1.00 0.00 C ATOM 298 CG TYR A 63 2.324 1.536 -3.098 1.00 0.00 C ATOM 299 CD1 TYR A 63 2.045 2.897 -2.912 1.00 0.00 C ATOM 300 CD2 TYR A 63 2.994 1.114 -4.251 1.00 0.00 C ATOM 301 CE1 TYR A 63 2.434 3.830 -3.876 1.00 0.00 C ATOM 302 CE2 TYR A 63 3.385 2.049 -5.216 1.00 0.00 C ATOM 303 CZ TYR A 63 3.105 3.408 -5.029 1.00 0.00 C ATOM 304 OH TYR A 63 3.486 4.331 -5.982 1.00 0.00 O ATOM 0 H TYR A 63 1.765 -1.033 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 63 3.586 1.234 -0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 63 2.162 -0.484 -2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.817 0.542 -1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.528 3.225 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 63 3.210 0.066 -4.397 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.217 4.878 -3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.903 1.722 -6.105 1.00 0.00 H new ATOM 0 HH TYR A 63 3.942 3.872 -6.718 1.00 0.00 H new ATOM 314 N THR A 64 2.297 2.324 1.156 1.00 0.00 N ATOM 315 CA THR A 64 1.564 3.361 1.934 1.00 0.00 C ATOM 316 C THR A 64 1.875 4.732 1.335 1.00 0.00 C ATOM 317 O THR A 64 0.993 5.472 0.947 1.00 0.00 O ATOM 318 CB THR A 64 2.106 3.256 3.360 1.00 0.00 C ATOM 319 OG1 THR A 64 2.562 1.931 3.596 1.00 0.00 O ATOM 320 CG2 THR A 64 0.996 3.602 4.352 1.00 0.00 C ATOM 0 H THR A 64 3.188 2.027 1.553 1.00 0.00 H new ATOM 0 HA THR A 64 0.483 3.225 1.915 1.00 0.00 H new ATOM 0 HB THR A 64 2.935 3.952 3.488 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.911 1.863 4.509 1.00 0.00 H new ATOM 0 HG21 THR A 64 1.381 3.528 5.369 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.648 4.619 4.169 1.00 0.00 H new ATOM 0 HG23 THR A 64 0.166 2.907 4.226 1.00 0.00 H new ATOM 328 N GLY A 65 3.134 5.057 1.234 1.00 0.00 N ATOM 329 CA GLY A 65 3.528 6.360 0.636 1.00 0.00 C ATOM 330 C GLY A 65 4.072 6.100 -0.770 1.00 0.00 C ATOM 331 O GLY A 65 3.382 6.284 -1.753 1.00 0.00 O ATOM 0 H GLY A 65 3.910 4.471 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.671 7.032 0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.284 6.847 1.252 1.00 0.00 H new ATOM 335 N ILE A 66 5.298 5.653 -0.870 1.00 0.00 N ATOM 336 CA ILE A 66 5.885 5.359 -2.212 1.00 0.00 C ATOM 337 C ILE A 66 7.319 4.823 -2.066 1.00 0.00 C ATOM 338 O ILE A 66 8.265 5.406 -2.553 1.00 0.00 O ATOM 339 CB ILE A 66 5.870 6.697 -2.961 1.00 0.00 C ATOM 340 CG1 ILE A 66 6.423 6.494 -4.383 1.00 0.00 C ATOM 341 CG2 ILE A 66 6.709 7.734 -2.201 1.00 0.00 C ATOM 342 CD1 ILE A 66 6.800 7.844 -4.999 1.00 0.00 C ATOM 0 H ILE A 66 5.918 5.479 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 66 5.323 4.594 -2.748 1.00 0.00 H new ATOM 0 HB ILE A 66 4.846 7.065 -3.028 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.297 5.843 -4.352 1.00 0.00 H new ATOM 0 HG13 ILE A 66 5.677 5.998 -5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 66 6.693 8.681 -2.740 1.00 0.00 H new ATOM 0 HG22 ILE A 66 6.294 7.877 -1.203 1.00 0.00 H new ATOM 0 HG23 ILE A 66 7.737 7.381 -2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 66 7.190 7.689 -6.005 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.917 8.481 -5.047 1.00 0.00 H new ATOM 0 HD13 ILE A 66 7.562 8.324 -4.385 1.00 0.00 H new ATOM 354 N PHE A 67 7.495 3.710 -1.407 1.00 0.00 N ATOM 355 CA PHE A 67 8.874 3.163 -1.257 1.00 0.00 C ATOM 356 C PHE A 67 8.891 1.655 -1.534 1.00 0.00 C ATOM 357 O PHE A 67 8.314 0.865 -0.813 1.00 0.00 O ATOM 358 CB PHE A 67 9.285 3.479 0.187 1.00 0.00 C ATOM 359 CG PHE A 67 8.677 2.482 1.144 1.00 0.00 C ATOM 360 CD1 PHE A 67 7.396 2.699 1.662 1.00 0.00 C ATOM 361 CD2 PHE A 67 9.402 1.344 1.522 1.00 0.00 C ATOM 362 CE1 PHE A 67 6.836 1.777 2.555 1.00 0.00 C ATOM 363 CE2 PHE A 67 8.843 0.424 2.417 1.00 0.00 C ATOM 364 CZ PHE A 67 7.561 0.641 2.934 1.00 0.00 C ATOM 0 H PHE A 67 6.754 3.161 -0.971 1.00 0.00 H new ATOM 0 HA PHE A 67 9.571 3.606 -1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 67 10.371 3.459 0.274 1.00 0.00 H new ATOM 0 HB3 PHE A 67 8.963 4.487 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 67 6.839 3.578 1.373 1.00 0.00 H new ATOM 0 HD2 PHE A 67 10.392 1.177 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 67 5.845 1.942 2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 67 9.401 -0.453 2.708 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.131 -0.068 3.626 1.00 0.00 H new ATOM 374 N THR A 68 9.557 1.256 -2.583 1.00 0.00 N ATOM 375 CA THR A 68 9.628 -0.192 -2.927 1.00 0.00 C ATOM 376 C THR A 68 10.859 -0.450 -3.799 1.00 0.00 C ATOM 377 O THR A 68 11.276 0.396 -4.565 1.00 0.00 O ATOM 378 CB THR A 68 8.345 -0.486 -3.710 1.00 0.00 C ATOM 379 OG1 THR A 68 8.316 0.311 -4.885 1.00 0.00 O ATOM 380 CG2 THR A 68 7.125 -0.168 -2.845 1.00 0.00 C ATOM 0 H THR A 68 10.058 1.875 -3.220 1.00 0.00 H new ATOM 0 HA THR A 68 9.712 -0.826 -2.045 1.00 0.00 H new ATOM 0 HB THR A 68 8.324 -1.541 -3.984 1.00 0.00 H new ATOM 0 HG1 THR A 68 7.496 0.123 -5.388 1.00 0.00 H new ATOM 0 HG21 THR A 68 6.215 -0.379 -3.407 1.00 0.00 H new ATOM 0 HG22 THR A 68 7.147 -0.783 -1.945 1.00 0.00 H new ATOM 0 HG23 THR A 68 7.142 0.885 -2.565 1.00 0.00 H new ATOM 388 N ASP A 69 11.451 -1.606 -3.687 1.00 0.00 N ATOM 389 CA ASP A 69 12.657 -1.899 -4.508 1.00 0.00 C ATOM 390 C ASP A 69 13.691 -0.786 -4.323 1.00 0.00 C ATOM 391 O ASP A 69 13.450 0.191 -3.641 1.00 0.00 O ATOM 392 CB ASP A 69 12.159 -1.933 -5.954 1.00 0.00 C ATOM 393 CG ASP A 69 13.226 -2.571 -6.847 1.00 0.00 C ATOM 394 OD1 ASP A 69 13.837 -3.533 -6.411 1.00 0.00 O ATOM 395 OD2 ASP A 69 13.412 -2.088 -7.952 1.00 0.00 O ATOM 0 H ASP A 69 11.153 -2.357 -3.065 1.00 0.00 H new ATOM 0 HA ASP A 69 13.135 -2.836 -4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 69 11.230 -2.500 -6.017 1.00 0.00 H new ATOM 0 HB3 ASP A 69 11.939 -0.922 -6.298 1.00 0.00 H new ATOM 400 N GLN A 70 14.837 -0.921 -4.928 1.00 0.00 N ATOM 401 CA GLN A 70 15.882 0.133 -4.791 1.00 0.00 C ATOM 402 C GLN A 70 16.017 0.566 -3.326 1.00 0.00 C ATOM 403 O GLN A 70 16.762 -0.019 -2.565 1.00 0.00 O ATOM 404 CB GLN A 70 15.383 1.288 -5.658 1.00 0.00 C ATOM 405 CG GLN A 70 15.317 0.836 -7.117 1.00 0.00 C ATOM 406 CD GLN A 70 16.660 0.230 -7.521 1.00 0.00 C ATOM 407 OE1 GLN A 70 16.912 -0.934 -7.281 1.00 0.00 O ATOM 408 NE2 GLN A 70 17.541 0.978 -8.125 1.00 0.00 N ATOM 0 H GLN A 70 15.096 -1.716 -5.512 1.00 0.00 H new ATOM 0 HA GLN A 70 16.867 -0.214 -5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 70 14.398 1.611 -5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 70 16.050 2.145 -5.561 1.00 0.00 H new ATOM 0 HG2 GLN A 70 14.521 0.103 -7.247 1.00 0.00 H new ATOM 0 HG3 GLN A 70 15.079 1.682 -7.761 1.00 0.00 H new ATOM 0 HE21 GLN A 70 17.328 1.955 -8.326 1.00 0.00 H new ATOM 0 HE22 GLN A 70 18.443 0.586 -8.396 1.00 0.00 H new ATOM 417 N VAL A 71 15.308 1.587 -2.923 1.00 0.00 N ATOM 418 CA VAL A 71 15.407 2.051 -1.509 1.00 0.00 C ATOM 419 C VAL A 71 15.410 0.854 -0.552 1.00 0.00 C ATOM 420 O VAL A 71 15.936 0.926 0.541 1.00 0.00 O ATOM 421 CB VAL A 71 14.164 2.917 -1.285 1.00 0.00 C ATOM 422 CG1 VAL A 71 13.955 3.133 0.214 1.00 0.00 C ATOM 423 CG2 VAL A 71 14.357 4.274 -1.968 1.00 0.00 C ATOM 0 H VAL A 71 14.666 2.119 -3.511 1.00 0.00 H new ATOM 0 HA VAL A 71 16.327 2.604 -1.323 1.00 0.00 H new ATOM 0 HB VAL A 71 13.293 2.415 -1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 71 13.070 3.749 0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 71 13.819 2.169 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 71 14.827 3.634 0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 71 13.472 4.891 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 71 15.229 4.774 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 71 14.508 4.125 -3.037 1.00 0.00 H new ATOM 433 N LEU A 72 14.825 -0.244 -0.948 1.00 0.00 N ATOM 434 CA LEU A 72 14.797 -1.435 -0.051 1.00 0.00 C ATOM 435 C LEU A 72 15.876 -2.442 -0.460 1.00 0.00 C ATOM 436 O LEU A 72 15.773 -3.622 -0.189 1.00 0.00 O ATOM 437 CB LEU A 72 13.404 -2.037 -0.236 1.00 0.00 C ATOM 438 CG LEU A 72 12.870 -2.505 1.119 1.00 0.00 C ATOM 439 CD1 LEU A 72 11.602 -3.338 0.915 1.00 0.00 C ATOM 440 CD2 LEU A 72 13.933 -3.357 1.820 1.00 0.00 C ATOM 0 H LEU A 72 14.367 -0.368 -1.851 1.00 0.00 H new ATOM 0 HA LEU A 72 14.994 -1.170 0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 72 12.731 -1.297 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 72 13.447 -2.875 -0.932 1.00 0.00 H new ATOM 0 HG LEU A 72 12.635 -1.636 1.733 1.00 0.00 H new ATOM 0 HD11 LEU A 72 11.225 -3.669 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 72 10.844 -2.732 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 72 11.833 -4.207 0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 72 13.553 -3.691 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 72 14.169 -4.224 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 72 14.834 -2.763 1.970 1.00 0.00 H new ATOM 452 N SER A 73 16.914 -1.987 -1.105 1.00 0.00 N ATOM 453 CA SER A 73 17.996 -2.923 -1.524 1.00 0.00 C ATOM 454 C SER A 73 19.345 -2.196 -1.543 1.00 0.00 C ATOM 455 O SER A 73 20.161 -2.396 -2.420 1.00 0.00 O ATOM 456 CB SER A 73 17.601 -3.383 -2.928 1.00 0.00 C ATOM 457 OG SER A 73 18.371 -2.678 -3.891 1.00 0.00 O ATOM 0 H SER A 73 17.060 -1.010 -1.360 1.00 0.00 H new ATOM 0 HA SER A 73 18.105 -3.766 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 73 17.765 -4.456 -3.030 1.00 0.00 H new ATOM 0 HB3 SER A 73 16.539 -3.205 -3.095 1.00 0.00 H new ATOM 0 HG SER A 73 19.323 -2.861 -3.746 1.00 0.00 H new ATOM 463 N VAL A 74 19.581 -1.354 -0.572 1.00 0.00 N ATOM 464 CA VAL A 74 20.871 -0.611 -0.512 1.00 0.00 C ATOM 465 C VAL A 74 21.493 -0.768 0.876 1.00 0.00 C ATOM 466 O VAL A 74 22.440 -0.090 1.226 1.00 0.00 O ATOM 467 CB VAL A 74 20.491 0.844 -0.774 1.00 0.00 C ATOM 468 CG1 VAL A 74 21.661 1.758 -0.391 1.00 0.00 C ATOM 469 CG2 VAL A 74 20.167 1.023 -2.260 1.00 0.00 C ATOM 0 H VAL A 74 18.930 -1.149 0.186 1.00 0.00 H new ATOM 0 HA VAL A 74 21.604 -0.975 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 74 19.618 1.106 -0.176 1.00 0.00 H new ATOM 0 HG11 VAL A 74 21.388 2.796 -0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 74 21.892 1.629 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 74 22.535 1.499 -0.988 1.00 0.00 H new ATOM 0 HG21 VAL A 74 19.895 2.061 -2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 74 21.041 0.761 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 74 19.334 0.374 -2.532 1.00 0.00 H new ATOM 479 N LEU A 75 20.965 -1.663 1.667 1.00 0.00 N ATOM 480 CA LEU A 75 21.516 -1.879 3.034 1.00 0.00 C ATOM 481 C LEU A 75 22.768 -2.751 2.953 1.00 0.00 C ATOM 482 O LEU A 75 23.701 -2.590 3.710 1.00 0.00 O ATOM 483 CB LEU A 75 20.406 -2.610 3.794 1.00 0.00 C ATOM 484 CG LEU A 75 20.604 -2.429 5.301 1.00 0.00 C ATOM 485 CD1 LEU A 75 22.051 -2.762 5.675 1.00 0.00 C ATOM 486 CD2 LEU A 75 20.296 -0.980 5.689 1.00 0.00 C ATOM 0 H LEU A 75 20.172 -2.256 1.423 1.00 0.00 H new ATOM 0 HA LEU A 75 21.800 -0.947 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 75 19.432 -2.221 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 75 20.417 -3.670 3.541 1.00 0.00 H new ATOM 0 HG LEU A 75 19.930 -3.099 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 75 22.188 -2.632 6.748 1.00 0.00 H new ATOM 0 HD12 LEU A 75 22.268 -3.795 5.404 1.00 0.00 H new ATOM 0 HD13 LEU A 75 22.728 -2.096 5.139 1.00 0.00 H new ATOM 0 HD21 LEU A 75 20.437 -0.853 6.762 1.00 0.00 H new ATOM 0 HD22 LEU A 75 20.967 -0.309 5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 75 19.264 -0.745 5.429 1.00 0.00 H new ATOM 498 N LYS A 76 22.792 -3.680 2.039 1.00 0.00 N ATOM 499 CA LYS A 76 23.981 -4.569 1.912 1.00 0.00 C ATOM 500 C LYS A 76 24.968 -3.998 0.891 1.00 0.00 C ATOM 501 O LYS A 76 25.796 -4.704 0.351 1.00 0.00 O ATOM 502 CB LYS A 76 23.416 -5.908 1.439 1.00 0.00 C ATOM 503 CG LYS A 76 22.876 -6.677 2.647 1.00 0.00 C ATOM 504 CD LYS A 76 22.001 -7.840 2.175 1.00 0.00 C ATOM 505 CE LYS A 76 21.577 -8.676 3.385 1.00 0.00 C ATOM 506 NZ LYS A 76 21.440 -10.065 2.866 1.00 0.00 N ATOM 0 H LYS A 76 22.040 -3.863 1.374 1.00 0.00 H new ATOM 0 HA LYS A 76 24.530 -4.667 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 76 22.621 -5.745 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 76 24.192 -6.488 0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 76 23.703 -7.054 3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 76 22.296 -6.010 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 76 21.122 -7.461 1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 76 22.550 -8.459 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 76 22.320 -8.624 4.181 1.00 0.00 H new ATOM 0 HE3 LYS A 76 20.637 -8.316 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 21.151 -10.698 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 20.721 -10.086 2.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 22.352 -10.383 2.481 1.00 0.00 H new ATOM 520 N GLY A 77 24.893 -2.721 0.631 1.00 0.00 N ATOM 521 CA GLY A 77 25.835 -2.103 -0.345 1.00 0.00 C ATOM 522 C GLY A 77 27.167 -1.831 0.356 1.00 0.00 C ATOM 523 O GLY A 77 28.206 -1.747 -0.267 1.00 0.00 O ATOM 0 H GLY A 77 24.221 -2.080 1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 77 25.986 -2.767 -1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 77 25.418 -1.175 -0.735 1.00 0.00 H new ATOM 527 N GLU A 78 27.138 -1.698 1.655 1.00 0.00 N ATOM 528 CA GLU A 78 28.394 -1.437 2.416 1.00 0.00 C ATOM 529 C GLU A 78 28.083 -1.355 3.914 1.00 0.00 C ATOM 530 O GLU A 78 28.662 -0.570 4.640 1.00 0.00 O ATOM 531 CB GLU A 78 28.911 -0.093 1.891 1.00 0.00 C ATOM 532 CG GLU A 78 30.247 0.254 2.563 1.00 0.00 C ATOM 533 CD GLU A 78 31.156 -0.978 2.584 1.00 0.00 C ATOM 534 OE1 GLU A 78 31.858 -1.190 1.609 1.00 0.00 O ATOM 535 OE2 GLU A 78 31.133 -1.689 3.576 1.00 0.00 O ATOM 0 H GLU A 78 26.294 -1.759 2.224 1.00 0.00 H new ATOM 0 HA GLU A 78 29.134 -2.227 2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 78 29.040 -0.141 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 78 28.180 0.690 2.090 1.00 0.00 H new ATOM 0 HG2 GLU A 78 30.734 1.067 2.025 1.00 0.00 H new ATOM 0 HG3 GLU A 78 30.072 0.605 3.580 1.00 0.00 H new ATOM 542 N GLU A 79 27.170 -2.164 4.378 1.00 0.00 N ATOM 543 CA GLU A 79 26.810 -2.145 5.825 1.00 0.00 C ATOM 544 C GLU A 79 26.598 -3.581 6.323 1.00 0.00 C ATOM 545 O GLU A 79 27.152 -3.916 7.358 1.00 0.00 O ATOM 546 CB GLU A 79 25.510 -1.321 5.892 1.00 0.00 C ATOM 547 CG GLU A 79 24.663 -1.730 7.108 1.00 0.00 C ATOM 548 CD GLU A 79 25.469 -1.525 8.392 1.00 0.00 C ATOM 549 OE1 GLU A 79 26.668 -1.750 8.359 1.00 0.00 O ATOM 550 OE2 GLU A 79 24.874 -1.150 9.388 1.00 0.00 O ATOM 551 OXT GLU A 79 25.886 -4.319 5.661 1.00 0.00 O ATOM 0 H GLU A 79 26.655 -2.841 3.814 1.00 0.00 H new ATOM 0 HA GLU A 79 27.586 -1.712 6.456 1.00 0.00 H new ATOM 0 HB2 GLU A 79 25.750 -0.259 5.952 1.00 0.00 H new ATOM 0 HB3 GLU A 79 24.935 -1.467 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 79 23.749 -1.137 7.143 1.00 0.00 H new ATOM 0 HG3 GLU A 79 24.362 -2.774 7.019 1.00 0.00 H new