USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=8 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 Set 1.1: A 60 MET CE :methyl -148:sc= -7.91! (180deg=-11.5!) USER MOD Set 1.2: A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= -0.477 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 68 THR OG1 : rot -87:sc= 0.578 USER MOD Single : A 70 GLN : amide:sc= -4.33! C(o=-4.3!,f=-12!) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ -145:sc= -0.339 (180deg=-1.64!) USER MOD ----------------------------------------------------------------- ATOM 241 N ALA A 59 -3.494 4.229 -6.045 1.00 0.00 N ATOM 242 CA ALA A 59 -2.398 4.861 -6.848 1.00 0.00 C ATOM 243 C ALA A 59 -1.413 5.625 -5.948 1.00 0.00 C ATOM 244 O ALA A 59 -0.219 5.406 -6.011 1.00 0.00 O ATOM 245 CB ALA A 59 -3.114 5.816 -7.809 1.00 0.00 C ATOM 0 HA ALA A 59 -1.803 4.116 -7.375 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.379 6.321 -8.435 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.801 5.251 -8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -3.673 6.557 -7.237 1.00 0.00 H new ATOM 251 N MET A 60 -1.902 6.525 -5.124 1.00 0.00 N ATOM 252 CA MET A 60 -1.005 7.317 -4.221 1.00 0.00 C ATOM 253 C MET A 60 0.176 6.471 -3.719 1.00 0.00 C ATOM 254 O MET A 60 1.305 6.672 -4.118 1.00 0.00 O ATOM 255 CB MET A 60 -1.906 7.728 -3.052 1.00 0.00 C ATOM 256 CG MET A 60 -1.049 8.209 -1.879 1.00 0.00 C ATOM 257 SD MET A 60 -0.117 9.680 -2.372 1.00 0.00 S ATOM 258 CE MET A 60 1.401 9.290 -1.471 1.00 0.00 C ATOM 0 H MET A 60 -2.894 6.746 -5.039 1.00 0.00 H new ATOM 0 HA MET A 60 -0.564 8.171 -4.735 1.00 0.00 H new ATOM 0 HB2 MET A 60 -2.586 8.520 -3.366 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.522 6.884 -2.742 1.00 0.00 H new ATOM 0 HG2 MET A 60 -1.683 8.438 -1.022 1.00 0.00 H new ATOM 0 HG3 MET A 60 -0.365 7.420 -1.568 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.879 10.214 -1.146 1.00 0.00 H new ATOM 0 HE2 MET A 60 1.161 8.680 -0.600 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.080 8.740 -2.123 1.00 0.00 H new ATOM 268 N SER A 61 -0.071 5.533 -2.844 1.00 0.00 N ATOM 269 CA SER A 61 1.043 4.688 -2.318 1.00 0.00 C ATOM 270 C SER A 61 1.888 4.131 -3.468 1.00 0.00 C ATOM 271 O SER A 61 1.630 4.403 -4.622 1.00 0.00 O ATOM 272 CB SER A 61 0.361 3.547 -1.564 1.00 0.00 C ATOM 273 OG SER A 61 1.327 2.552 -1.248 1.00 0.00 O ATOM 0 H SER A 61 -0.995 5.315 -2.470 1.00 0.00 H new ATOM 0 HA SER A 61 1.715 5.260 -1.678 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.102 3.924 -0.652 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.435 3.118 -2.172 1.00 0.00 H new ATOM 0 HG SER A 61 0.895 1.819 -0.763 1.00 0.00 H new ATOM 279 N THR A 62 2.894 3.350 -3.144 1.00 0.00 N ATOM 280 CA THR A 62 3.788 2.748 -4.187 1.00 0.00 C ATOM 281 C THR A 62 4.529 3.841 -4.970 1.00 0.00 C ATOM 282 O THR A 62 5.744 3.868 -5.013 1.00 0.00 O ATOM 283 CB THR A 62 2.865 1.919 -5.102 1.00 0.00 C ATOM 284 OG1 THR A 62 2.640 0.650 -4.505 1.00 0.00 O ATOM 285 CG2 THR A 62 3.515 1.719 -6.478 1.00 0.00 C ATOM 0 H THR A 62 3.137 3.101 -2.185 1.00 0.00 H new ATOM 0 HA THR A 62 4.562 2.122 -3.743 1.00 0.00 H new ATOM 0 HB THR A 62 1.922 2.450 -5.230 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.052 0.117 -5.080 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.851 1.132 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.694 2.690 -6.940 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.462 1.193 -6.360 1.00 0.00 H new ATOM 293 N TYR A 63 3.815 4.727 -5.604 1.00 0.00 N ATOM 294 CA TYR A 63 4.484 5.796 -6.395 1.00 0.00 C ATOM 295 C TYR A 63 3.921 7.173 -6.014 1.00 0.00 C ATOM 296 O TYR A 63 2.762 7.464 -6.231 1.00 0.00 O ATOM 297 CB TYR A 63 4.166 5.437 -7.854 1.00 0.00 C ATOM 298 CG TYR A 63 4.250 6.658 -8.740 1.00 0.00 C ATOM 299 CD1 TYR A 63 3.122 7.467 -8.915 1.00 0.00 C ATOM 300 CD2 TYR A 63 5.448 6.974 -9.389 1.00 0.00 C ATOM 301 CE1 TYR A 63 3.192 8.596 -9.739 1.00 0.00 C ATOM 302 CE2 TYR A 63 5.518 8.105 -10.214 1.00 0.00 C ATOM 303 CZ TYR A 63 4.390 8.914 -10.387 1.00 0.00 C ATOM 304 OH TYR A 63 4.459 10.028 -11.198 1.00 0.00 O ATOM 0 H TYR A 63 2.795 4.757 -5.609 1.00 0.00 H new ATOM 0 HA TYR A 63 5.558 5.854 -6.216 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.864 4.678 -8.207 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.167 5.005 -7.917 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.197 7.220 -8.414 1.00 0.00 H new ATOM 0 HD2 TYR A 63 6.318 6.348 -9.255 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.322 9.221 -9.874 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.442 8.352 -10.716 1.00 0.00 H new ATOM 0 HH TYR A 63 5.362 10.106 -11.571 1.00 0.00 H new ATOM 314 N THR A 64 4.744 8.021 -5.460 1.00 0.00 N ATOM 315 CA THR A 64 4.278 9.384 -5.079 1.00 0.00 C ATOM 316 C THR A 64 5.039 10.421 -5.905 1.00 0.00 C ATOM 317 O THR A 64 4.472 11.129 -6.716 1.00 0.00 O ATOM 318 CB THR A 64 4.617 9.522 -3.592 1.00 0.00 C ATOM 319 OG1 THR A 64 4.623 8.236 -2.986 1.00 0.00 O ATOM 320 CG2 THR A 64 3.571 10.408 -2.910 1.00 0.00 C ATOM 0 H THR A 64 5.724 7.827 -5.254 1.00 0.00 H new ATOM 0 HA THR A 64 3.214 9.535 -5.259 1.00 0.00 H new ATOM 0 HB THR A 64 5.602 9.977 -3.483 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.842 8.324 -2.035 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.812 10.506 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.570 11.394 -3.375 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.585 9.955 -3.017 1.00 0.00 H new ATOM 328 N GLY A 65 6.329 10.499 -5.718 1.00 0.00 N ATOM 329 CA GLY A 65 7.145 11.466 -6.502 1.00 0.00 C ATOM 330 C GLY A 65 8.139 10.686 -7.368 1.00 0.00 C ATOM 331 O GLY A 65 8.470 11.092 -8.462 1.00 0.00 O ATOM 0 H GLY A 65 6.854 9.931 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 65 6.501 12.082 -7.129 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.677 12.141 -5.832 1.00 0.00 H new ATOM 335 N ILE A 66 8.605 9.559 -6.884 1.00 0.00 N ATOM 336 CA ILE A 66 9.570 8.731 -7.676 1.00 0.00 C ATOM 337 C ILE A 66 10.116 7.578 -6.820 1.00 0.00 C ATOM 338 O ILE A 66 11.247 7.608 -6.376 1.00 0.00 O ATOM 339 CB ILE A 66 10.701 9.689 -8.075 1.00 0.00 C ATOM 340 CG1 ILE A 66 11.924 8.882 -8.523 1.00 0.00 C ATOM 341 CG2 ILE A 66 11.082 10.566 -6.881 1.00 0.00 C ATOM 342 CD1 ILE A 66 12.731 9.698 -9.536 1.00 0.00 C ATOM 0 H ILE A 66 8.358 9.176 -5.972 1.00 0.00 H new ATOM 0 HA ILE A 66 9.097 8.281 -8.548 1.00 0.00 H new ATOM 0 HB ILE A 66 10.361 10.322 -8.895 1.00 0.00 H new ATOM 0 HG12 ILE A 66 12.545 8.635 -7.662 1.00 0.00 H new ATOM 0 HG13 ILE A 66 11.607 7.939 -8.969 1.00 0.00 H new ATOM 0 HG21 ILE A 66 11.885 11.244 -7.169 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.215 11.145 -6.563 1.00 0.00 H new ATOM 0 HG23 ILE A 66 11.418 9.935 -6.058 1.00 0.00 H new ATOM 0 HD11 ILE A 66 13.601 9.124 -9.855 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.108 9.923 -10.401 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.060 10.629 -9.074 1.00 0.00 H new ATOM 354 N PHE A 67 9.329 6.558 -6.586 1.00 0.00 N ATOM 355 CA PHE A 67 9.826 5.416 -5.763 1.00 0.00 C ATOM 356 C PHE A 67 11.143 4.887 -6.344 1.00 0.00 C ATOM 357 O PHE A 67 11.254 4.636 -7.528 1.00 0.00 O ATOM 358 CB PHE A 67 8.710 4.364 -5.816 1.00 0.00 C ATOM 359 CG PHE A 67 8.790 3.546 -7.086 1.00 0.00 C ATOM 360 CD1 PHE A 67 9.771 2.556 -7.225 1.00 0.00 C ATOM 361 CD2 PHE A 67 7.863 3.761 -8.115 1.00 0.00 C ATOM 362 CE1 PHE A 67 9.828 1.786 -8.393 1.00 0.00 C ATOM 363 CE2 PHE A 67 7.918 2.989 -9.280 1.00 0.00 C ATOM 364 CZ PHE A 67 8.900 2.001 -9.420 1.00 0.00 C ATOM 0 H PHE A 67 8.372 6.467 -6.926 1.00 0.00 H new ATOM 0 HA PHE A 67 10.041 5.700 -4.733 1.00 0.00 H new ATOM 0 HB2 PHE A 67 8.786 3.706 -4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 67 7.739 4.856 -5.758 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.483 2.387 -6.431 1.00 0.00 H new ATOM 0 HD2 PHE A 67 7.106 4.523 -8.008 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.588 1.026 -8.502 1.00 0.00 H new ATOM 0 HE2 PHE A 67 7.203 3.155 -10.072 1.00 0.00 H new ATOM 0 HZ PHE A 67 8.942 1.405 -10.320 1.00 0.00 H new ATOM 374 N THR A 68 12.149 4.737 -5.522 1.00 0.00 N ATOM 375 CA THR A 68 13.462 4.251 -6.036 1.00 0.00 C ATOM 376 C THR A 68 14.321 3.701 -4.893 1.00 0.00 C ATOM 377 O THR A 68 14.579 4.386 -3.923 1.00 0.00 O ATOM 378 CB THR A 68 14.128 5.495 -6.631 1.00 0.00 C ATOM 379 OG1 THR A 68 13.946 6.592 -5.741 1.00 0.00 O ATOM 380 CG2 THR A 68 13.504 5.827 -7.988 1.00 0.00 C ATOM 0 H THR A 68 12.118 4.929 -4.521 1.00 0.00 H new ATOM 0 HA THR A 68 13.343 3.446 -6.761 1.00 0.00 H new ATOM 0 HB THR A 68 15.192 5.303 -6.770 1.00 0.00 H new ATOM 0 HG1 THR A 68 13.091 7.031 -5.933 1.00 0.00 H new ATOM 0 HG21 THR A 68 13.985 6.713 -8.402 1.00 0.00 H new ATOM 0 HG22 THR A 68 13.644 4.987 -8.668 1.00 0.00 H new ATOM 0 HG23 THR A 68 12.438 6.018 -7.861 1.00 0.00 H new ATOM 388 N ASP A 69 14.783 2.482 -5.010 1.00 0.00 N ATOM 389 CA ASP A 69 15.644 1.892 -3.939 1.00 0.00 C ATOM 390 C ASP A 69 14.835 1.716 -2.644 1.00 0.00 C ATOM 391 O ASP A 69 14.699 0.624 -2.128 1.00 0.00 O ATOM 392 CB ASP A 69 16.824 2.893 -3.793 1.00 0.00 C ATOM 393 CG ASP A 69 17.166 3.182 -2.322 1.00 0.00 C ATOM 394 OD1 ASP A 69 17.175 2.246 -1.540 1.00 0.00 O ATOM 395 OD2 ASP A 69 17.412 4.335 -2.007 1.00 0.00 O ATOM 0 H ASP A 69 14.601 1.868 -5.804 1.00 0.00 H new ATOM 0 HA ASP A 69 16.014 0.895 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 69 17.703 2.490 -4.296 1.00 0.00 H new ATOM 0 HB3 ASP A 69 16.570 3.827 -4.295 1.00 0.00 H new ATOM 400 N GLN A 70 14.310 2.786 -2.118 1.00 0.00 N ATOM 401 CA GLN A 70 13.514 2.705 -0.858 1.00 0.00 C ATOM 402 C GLN A 70 12.641 1.443 -0.829 1.00 0.00 C ATOM 403 O GLN A 70 12.958 0.475 -0.171 1.00 0.00 O ATOM 404 CB GLN A 70 12.642 3.963 -0.879 1.00 0.00 C ATOM 405 CG GLN A 70 13.119 4.943 0.199 1.00 0.00 C ATOM 406 CD GLN A 70 14.644 5.069 0.150 1.00 0.00 C ATOM 407 OE1 GLN A 70 15.268 4.668 -0.813 1.00 0.00 O ATOM 408 NE2 GLN A 70 15.274 5.613 1.155 1.00 0.00 N ATOM 0 H GLN A 70 14.398 3.724 -2.510 1.00 0.00 H new ATOM 0 HA GLN A 70 14.151 2.648 0.025 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.692 4.435 -1.860 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.599 3.697 -0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.660 5.919 0.044 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.805 4.595 1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 70 14.751 5.950 1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 70 16.290 5.702 1.132 1.00 0.00 H new ATOM 417 N VAL A 71 11.536 1.452 -1.526 1.00 0.00 N ATOM 418 CA VAL A 71 10.637 0.258 -1.521 1.00 0.00 C ATOM 419 C VAL A 71 11.433 -1.051 -1.589 1.00 0.00 C ATOM 420 O VAL A 71 11.095 -2.020 -0.941 1.00 0.00 O ATOM 421 CB VAL A 71 9.764 0.401 -2.764 1.00 0.00 C ATOM 422 CG1 VAL A 71 8.966 -0.889 -2.970 1.00 0.00 C ATOM 423 CG2 VAL A 71 8.797 1.571 -2.578 1.00 0.00 C ATOM 0 H VAL A 71 11.216 2.233 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 71 10.053 0.216 -0.602 1.00 0.00 H new ATOM 0 HB VAL A 71 10.395 0.587 -3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 71 8.340 -0.792 -3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 71 9.653 -1.725 -3.100 1.00 0.00 H new ATOM 0 HG13 VAL A 71 8.336 -1.070 -2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 71 8.174 1.673 -3.466 1.00 0.00 H new ATOM 0 HG22 VAL A 71 8.164 1.386 -1.710 1.00 0.00 H new ATOM 0 HG23 VAL A 71 9.363 2.490 -2.425 1.00 0.00 H new ATOM 433 N LEU A 72 12.469 -1.102 -2.381 1.00 0.00 N ATOM 434 CA LEU A 72 13.253 -2.371 -2.491 1.00 0.00 C ATOM 435 C LEU A 72 14.339 -2.443 -1.415 1.00 0.00 C ATOM 436 O LEU A 72 15.114 -3.377 -1.372 1.00 0.00 O ATOM 437 CB LEU A 72 13.882 -2.328 -3.883 1.00 0.00 C ATOM 438 CG LEU A 72 13.856 -3.725 -4.507 1.00 0.00 C ATOM 439 CD1 LEU A 72 14.750 -3.737 -5.748 1.00 0.00 C ATOM 440 CD2 LEU A 72 14.376 -4.752 -3.496 1.00 0.00 C ATOM 0 H LEU A 72 12.807 -0.328 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 72 12.622 -3.248 -2.349 1.00 0.00 H new ATOM 0 HB2 LEU A 72 13.338 -1.627 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 72 14.909 -1.968 -3.817 1.00 0.00 H new ATOM 0 HG LEU A 72 12.834 -3.980 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 72 14.736 -4.730 -6.197 1.00 0.00 H new ATOM 0 HD12 LEU A 72 14.382 -3.007 -6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 72 15.771 -3.482 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 72 14.356 -5.746 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 72 15.399 -4.501 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 72 13.743 -4.741 -2.608 1.00 0.00 H new ATOM 452 N SER A 73 14.408 -1.473 -0.546 1.00 0.00 N ATOM 453 CA SER A 73 15.453 -1.510 0.517 1.00 0.00 C ATOM 454 C SER A 73 14.804 -1.491 1.907 1.00 0.00 C ATOM 455 O SER A 73 15.354 -0.958 2.849 1.00 0.00 O ATOM 456 CB SER A 73 16.290 -0.252 0.295 1.00 0.00 C ATOM 457 OG SER A 73 17.591 -0.451 0.834 1.00 0.00 O ATOM 0 H SER A 73 13.791 -0.661 -0.525 1.00 0.00 H new ATOM 0 HA SER A 73 16.058 -2.415 0.467 1.00 0.00 H new ATOM 0 HB2 SER A 73 16.355 -0.028 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 73 15.813 0.604 0.772 1.00 0.00 H new ATOM 0 HG SER A 73 18.131 0.354 0.691 1.00 0.00 H new ATOM 463 N VAL A 74 13.642 -2.075 2.043 1.00 0.00 N ATOM 464 CA VAL A 74 12.966 -2.093 3.374 1.00 0.00 C ATOM 465 C VAL A 74 12.772 -3.537 3.843 1.00 0.00 C ATOM 466 O VAL A 74 13.153 -3.904 4.937 1.00 0.00 O ATOM 467 CB VAL A 74 11.614 -1.412 3.148 1.00 0.00 C ATOM 468 CG1 VAL A 74 10.681 -1.725 4.321 1.00 0.00 C ATOM 469 CG2 VAL A 74 11.818 0.102 3.054 1.00 0.00 C ATOM 0 H VAL A 74 13.133 -2.540 1.291 1.00 0.00 H new ATOM 0 HA VAL A 74 13.549 -1.584 4.141 1.00 0.00 H new ATOM 0 HB VAL A 74 11.172 -1.781 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 74 9.718 -1.240 4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 74 10.537 -2.803 4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 74 11.123 -1.355 5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 74 10.856 0.589 2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 74 12.260 0.468 3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 74 12.484 0.328 2.221 1.00 0.00 H new ATOM 479 N LEU A 75 12.179 -4.355 3.018 1.00 0.00 N ATOM 480 CA LEU A 75 11.955 -5.779 3.402 1.00 0.00 C ATOM 481 C LEU A 75 13.278 -6.439 3.800 1.00 0.00 C ATOM 482 O LEU A 75 13.345 -7.196 4.746 1.00 0.00 O ATOM 483 CB LEU A 75 11.390 -6.436 2.144 1.00 0.00 C ATOM 484 CG LEU A 75 10.280 -7.414 2.527 1.00 0.00 C ATOM 485 CD1 LEU A 75 10.865 -8.552 3.367 1.00 0.00 C ATOM 486 CD2 LEU A 75 9.212 -6.679 3.340 1.00 0.00 C ATOM 0 H LEU A 75 11.839 -4.099 2.091 1.00 0.00 H new ATOM 0 HA LEU A 75 11.285 -5.876 4.256 1.00 0.00 H new ATOM 0 HB2 LEU A 75 11.000 -5.675 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 75 12.182 -6.961 1.609 1.00 0.00 H new ATOM 0 HG LEU A 75 9.832 -7.825 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 75 10.072 -9.248 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 75 11.626 -9.077 2.789 1.00 0.00 H new ATOM 0 HD13 LEU A 75 11.314 -8.143 4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 75 8.420 -7.376 3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 75 9.662 -6.268 4.244 1.00 0.00 H new ATOM 0 HD23 LEU A 75 8.793 -5.869 2.742 1.00 0.00 H new ATOM 498 N LYS A 76 14.332 -6.162 3.083 1.00 0.00 N ATOM 499 CA LYS A 76 15.644 -6.781 3.426 1.00 0.00 C ATOM 500 C LYS A 76 16.411 -5.888 4.404 1.00 0.00 C ATOM 501 O LYS A 76 16.533 -4.695 4.208 1.00 0.00 O ATOM 502 CB LYS A 76 16.389 -6.894 2.098 1.00 0.00 C ATOM 503 CG LYS A 76 17.389 -8.049 2.172 1.00 0.00 C ATOM 504 CD LYS A 76 16.671 -9.367 1.879 1.00 0.00 C ATOM 505 CE LYS A 76 17.259 -9.999 0.615 1.00 0.00 C ATOM 506 NZ LYS A 76 17.137 -8.948 -0.432 1.00 0.00 N ATOM 0 H LYS A 76 14.342 -5.536 2.277 1.00 0.00 H new ATOM 0 HA LYS A 76 15.530 -7.751 3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 76 15.682 -7.062 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 76 16.909 -5.961 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 76 18.194 -7.894 1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 76 17.847 -8.084 3.160 1.00 0.00 H new ATOM 0 HD2 LYS A 76 16.780 -10.048 2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 76 15.604 -9.190 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 76 18.299 -10.288 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 76 16.715 -10.901 0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 16.937 -9.394 -1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 16.361 -8.301 -0.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 18.027 -8.414 -0.493 1.00 0.00 H new ATOM 520 N GLY A 77 16.923 -6.459 5.459 1.00 0.00 N ATOM 521 CA GLY A 77 17.680 -5.650 6.455 1.00 0.00 C ATOM 522 C GLY A 77 17.202 -6.010 7.863 1.00 0.00 C ATOM 523 O GLY A 77 17.891 -5.789 8.838 1.00 0.00 O ATOM 0 H GLY A 77 16.850 -7.453 5.675 1.00 0.00 H new ATOM 0 HA2 GLY A 77 18.749 -5.842 6.361 1.00 0.00 H new ATOM 0 HA3 GLY A 77 17.530 -4.587 6.268 1.00 0.00 H new ATOM 527 N GLU A 78 16.025 -6.566 7.976 1.00 0.00 N ATOM 528 CA GLU A 78 15.502 -6.943 9.321 1.00 0.00 C ATOM 529 C GLU A 78 14.157 -7.661 9.182 1.00 0.00 C ATOM 530 O GLU A 78 13.251 -7.463 9.965 1.00 0.00 O ATOM 531 CB GLU A 78 15.335 -5.615 10.066 1.00 0.00 C ATOM 532 CG GLU A 78 14.869 -5.872 11.504 1.00 0.00 C ATOM 533 CD GLU A 78 15.688 -7.010 12.121 1.00 0.00 C ATOM 534 OE1 GLU A 78 16.902 -6.963 12.018 1.00 0.00 O ATOM 535 OE2 GLU A 78 15.085 -7.908 12.685 1.00 0.00 O ATOM 0 H GLU A 78 15.403 -6.775 7.195 1.00 0.00 H new ATOM 0 HA GLU A 78 16.168 -7.624 9.851 1.00 0.00 H new ATOM 0 HB2 GLU A 78 16.280 -5.072 10.073 1.00 0.00 H new ATOM 0 HB3 GLU A 78 14.611 -4.987 9.548 1.00 0.00 H new ATOM 0 HG2 GLU A 78 14.982 -4.966 12.100 1.00 0.00 H new ATOM 0 HG3 GLU A 78 13.810 -6.129 11.512 1.00 0.00 H new ATOM 542 N GLU A 79 14.022 -8.495 8.187 1.00 0.00 N ATOM 543 CA GLU A 79 12.740 -9.233 7.992 1.00 0.00 C ATOM 544 C GLU A 79 13.003 -10.512 7.185 1.00 0.00 C ATOM 545 O GLU A 79 14.119 -10.674 6.718 1.00 0.00 O ATOM 546 CB GLU A 79 11.836 -8.246 7.227 1.00 0.00 C ATOM 547 CG GLU A 79 10.813 -8.996 6.359 1.00 0.00 C ATOM 548 CD GLU A 79 9.913 -9.852 7.252 1.00 0.00 C ATOM 549 OE1 GLU A 79 10.214 -9.962 8.429 1.00 0.00 O ATOM 550 OE2 GLU A 79 8.941 -10.383 6.743 1.00 0.00 O ATOM 551 OXT GLU A 79 12.087 -11.306 7.053 1.00 0.00 O ATOM 0 H GLU A 79 14.746 -8.698 7.498 1.00 0.00 H new ATOM 0 HA GLU A 79 12.275 -9.549 8.926 1.00 0.00 H new ATOM 0 HB2 GLU A 79 11.315 -7.601 7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 79 12.448 -7.600 6.598 1.00 0.00 H new ATOM 0 HG2 GLU A 79 10.211 -8.285 5.793 1.00 0.00 H new ATOM 0 HG3 GLU A 79 11.328 -9.626 5.634 1.00 0.00 H new