USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 214 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -152:sc= -0.0968 (180deg=-0.725) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 16.603 28.016 54.715 1.00 0.00 N ATOM 166 CA LEU A 12 15.280 27.720 54.178 1.00 0.00 C ATOM 167 C LEU A 12 15.333 27.663 52.654 1.00 0.00 C ATOM 168 O LEU A 12 14.763 26.763 52.035 1.00 0.00 O ATOM 169 CB LEU A 12 14.280 28.794 54.627 1.00 0.00 C ATOM 170 CG LEU A 12 12.884 28.510 54.049 1.00 0.00 C ATOM 171 CD1 LEU A 12 12.374 27.143 54.538 1.00 0.00 C ATOM 172 CD2 LEU A 12 11.919 29.610 54.507 1.00 0.00 C ATOM 0 HA LEU A 12 14.955 26.751 54.556 1.00 0.00 H new ATOM 0 HB2 LEU A 12 14.230 28.820 55.716 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.622 29.776 54.300 1.00 0.00 H new ATOM 0 HG LEU A 12 12.942 28.495 52.961 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.385 26.954 54.122 1.00 0.00 H new ATOM 0 HD12 LEU A 12 13.060 26.361 54.213 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.315 27.145 55.626 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.926 29.415 54.101 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.870 29.621 55.596 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.274 30.577 54.150 1.00 0.00 H new ATOM 184 N GLU A 13 16.021 28.628 52.055 1.00 0.00 N ATOM 185 CA GLU A 13 16.141 28.681 50.602 1.00 0.00 C ATOM 186 C GLU A 13 16.848 27.434 50.079 1.00 0.00 C ATOM 187 O GLU A 13 16.449 26.863 49.063 1.00 0.00 O ATOM 188 CB GLU A 13 16.925 29.931 50.191 1.00 0.00 C ATOM 189 CG GLU A 13 16.996 30.019 48.663 1.00 0.00 C ATOM 190 CD GLU A 13 17.713 31.300 48.249 1.00 0.00 C ATOM 191 OE1 GLU A 13 18.113 32.043 49.131 1.00 0.00 O ATOM 192 OE2 GLU A 13 17.852 31.519 47.057 1.00 0.00 O1- ATOM 0 H GLU A 13 16.502 29.380 52.549 1.00 0.00 H new ATOM 0 HA GLU A 13 15.141 28.723 50.171 1.00 0.00 H new ATOM 0 HB2 GLU A 13 16.444 30.822 50.594 1.00 0.00 H new ATOM 0 HB3 GLU A 13 17.931 29.895 50.610 1.00 0.00 H new ATOM 0 HG2 GLU A 13 17.523 29.152 48.264 1.00 0.00 H new ATOM 0 HG3 GLU A 13 15.991 30.002 48.242 1.00 0.00 H new ATOM 199 N ASP A 14 17.900 27.016 50.777 1.00 0.00 N ATOM 200 CA ASP A 14 18.654 25.836 50.367 1.00 0.00 C ATOM 201 C ASP A 14 17.764 24.596 50.381 1.00 0.00 C ATOM 202 O ASP A 14 17.851 23.750 49.491 1.00 0.00 O ATOM 203 CB ASP A 14 19.843 25.624 51.307 1.00 0.00 C ATOM 204 CG ASP A 14 20.899 26.696 51.064 1.00 0.00 C ATOM 205 OD1 ASP A 14 20.801 27.378 50.057 1.00 0.00 O ATOM 206 OD2 ASP A 14 21.790 26.820 51.888 1.00 0.00 O1- ATOM 0 H ASP A 14 18.247 27.472 51.621 1.00 0.00 H new ATOM 0 HA ASP A 14 19.017 25.996 49.352 1.00 0.00 H new ATOM 0 HB2 ASP A 14 19.508 25.660 52.344 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.273 24.635 51.145 1.00 0.00 H new ATOM 211 N LEU A 15 16.909 24.496 51.393 1.00 0.00 N ATOM 212 CA LEU A 15 16.009 23.354 51.506 1.00 0.00 C ATOM 213 C LEU A 15 15.045 23.320 50.323 1.00 0.00 C ATOM 214 O LEU A 15 14.739 22.253 49.790 1.00 0.00 O ATOM 215 CB LEU A 15 15.211 23.438 52.811 1.00 0.00 C ATOM 216 CG LEU A 15 16.138 23.212 54.017 1.00 0.00 C ATOM 217 CD1 LEU A 15 15.368 23.524 55.303 1.00 0.00 C ATOM 218 CD2 LEU A 15 16.637 21.751 54.051 1.00 0.00 C ATOM 0 H LEU A 15 16.820 25.185 52.140 1.00 0.00 H new ATOM 0 HA LEU A 15 16.607 22.443 51.507 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.731 24.413 52.890 1.00 0.00 H new ATOM 0 HB3 LEU A 15 14.417 22.691 52.809 1.00 0.00 H new ATOM 0 HG LEU A 15 17.003 23.870 53.931 1.00 0.00 H new ATOM 0 HD11 LEU A 15 16.018 23.366 56.164 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.035 24.562 55.285 1.00 0.00 H new ATOM 0 HD13 LEU A 15 14.502 22.866 55.377 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.292 21.610 54.911 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.784 21.077 54.130 1.00 0.00 H new ATOM 0 HD23 LEU A 15 17.188 21.533 53.136 1.00 0.00 H new ATOM 230 N LYS A 16 14.573 24.494 49.919 1.00 0.00 N ATOM 231 CA LYS A 16 13.646 24.589 48.798 1.00 0.00 C ATOM 232 C LYS A 16 14.285 24.045 47.524 1.00 0.00 C ATOM 233 O LYS A 16 13.658 23.301 46.774 1.00 0.00 O ATOM 234 CB LYS A 16 13.237 26.047 48.581 1.00 0.00 C ATOM 235 CG LYS A 16 12.260 26.132 47.405 1.00 0.00 C ATOM 236 CD LYS A 16 11.639 27.534 47.328 1.00 0.00 C ATOM 237 CE LYS A 16 12.679 28.553 46.852 1.00 0.00 C ATOM 238 NZ LYS A 16 12.012 29.861 46.604 1.00 0.00 N1+ ATOM 0 H LYS A 16 14.815 25.387 50.348 1.00 0.00 H new ATOM 0 HA LYS A 16 12.763 23.993 49.031 1.00 0.00 H new ATOM 0 HB2 LYS A 16 12.772 26.444 49.484 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.118 26.657 48.381 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.780 25.906 46.474 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.475 25.385 47.521 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.790 27.525 46.645 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.258 27.824 48.307 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.462 28.668 47.602 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.160 28.199 45.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.717 30.554 46.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.280 29.745 45.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.572 30.199 47.484 1.00 0.00 H new ATOM 252 N ASP A 17 15.536 24.421 47.290 1.00 0.00 N ATOM 253 CA ASP A 17 16.260 23.969 46.105 1.00 0.00 C ATOM 254 C ASP A 17 16.370 22.448 46.087 1.00 0.00 C ATOM 255 O ASP A 17 16.268 21.820 45.033 1.00 0.00 O ATOM 256 CB ASP A 17 17.659 24.584 46.083 1.00 0.00 C ATOM 257 CG ASP A 17 18.379 24.199 44.795 1.00 0.00 C ATOM 258 OD1 ASP A 17 17.852 23.370 44.071 1.00 0.00 O ATOM 259 OD2 ASP A 17 19.445 24.738 44.550 1.00 0.00 O1- ATOM 0 H ASP A 17 16.071 25.037 47.903 1.00 0.00 H new ATOM 0 HA ASP A 17 15.707 24.290 45.222 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.589 25.669 46.160 1.00 0.00 H new ATOM 0 HB3 ASP A 17 18.230 24.240 46.945 1.00 0.00 H new ATOM 264 N ALA A 18 16.591 21.865 47.258 1.00 0.00 N ATOM 265 CA ALA A 18 16.729 20.418 47.375 1.00 0.00 C ATOM 266 C ALA A 18 15.469 19.702 46.893 1.00 0.00 C ATOM 267 O ALA A 18 15.551 18.638 46.279 1.00 0.00 O ATOM 268 CB ALA A 18 17.003 20.038 48.833 1.00 0.00 C ATOM 0 H ALA A 18 16.679 22.370 48.140 1.00 0.00 H new ATOM 0 HA ALA A 18 17.564 20.107 46.748 1.00 0.00 H new ATOM 0 HB1 ALA A 18 17.105 18.956 48.914 1.00 0.00 H new ATOM 0 HB2 ALA A 18 17.924 20.515 49.166 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.175 20.372 49.458 1.00 0.00 H new ATOM 274 N GLU A 19 14.307 20.279 47.181 1.00 0.00 N ATOM 275 CA GLU A 19 13.045 19.664 46.777 1.00 0.00 C ATOM 276 C GLU A 19 12.984 19.499 45.259 1.00 0.00 C ATOM 277 O GLU A 19 12.594 18.444 44.760 1.00 0.00 O ATOM 278 CB GLU A 19 11.872 20.528 47.252 1.00 0.00 C ATOM 279 CG GLU A 19 10.546 19.858 46.876 1.00 0.00 C ATOM 280 CD GLU A 19 9.379 20.675 47.417 1.00 0.00 C ATOM 281 OE1 GLU A 19 9.632 21.695 48.039 1.00 0.00 O ATOM 282 OE2 GLU A 19 8.248 20.272 47.202 1.00 0.00 O1- ATOM 0 H GLU A 19 14.211 21.160 47.686 1.00 0.00 H new ATOM 0 HA GLU A 19 12.979 18.677 47.235 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.926 20.668 48.332 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.931 21.518 46.799 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.468 19.770 45.792 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.512 18.847 47.281 1.00 0.00 H new ATOM 289 N LEU A 20 13.380 20.537 44.528 1.00 0.00 N ATOM 290 CA LEU A 20 13.370 20.470 43.069 1.00 0.00 C ATOM 291 C LEU A 20 14.344 19.400 42.581 1.00 0.00 C ATOM 292 O LEU A 20 14.054 18.669 41.633 1.00 0.00 O ATOM 293 CB LEU A 20 13.749 21.833 42.467 1.00 0.00 C ATOM 294 CG LEU A 20 12.562 22.815 42.546 1.00 0.00 C ATOM 295 CD1 LEU A 20 11.482 22.455 41.509 1.00 0.00 C ATOM 296 CD2 LEU A 20 11.951 22.785 43.952 1.00 0.00 C ATOM 0 H LEU A 20 13.707 21.423 44.914 1.00 0.00 H new ATOM 0 HA LEU A 20 12.363 20.208 42.744 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.605 22.246 43.001 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.053 21.705 41.428 1.00 0.00 H new ATOM 0 HG LEU A 20 12.934 23.817 42.330 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.655 23.162 41.584 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.909 22.502 40.507 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.116 21.446 41.700 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.114 23.481 44.000 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.599 21.778 44.174 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.706 23.075 44.683 1.00 0.00 H new ATOM 308 N LYS A 21 15.496 19.313 43.237 1.00 0.00 N ATOM 309 CA LYS A 21 16.505 18.326 42.862 1.00 0.00 C ATOM 310 C LYS A 21 15.956 16.913 43.026 1.00 0.00 C ATOM 311 O LYS A 21 16.206 16.038 42.199 1.00 0.00 O ATOM 312 CB LYS A 21 17.748 18.496 43.744 1.00 0.00 C ATOM 313 CG LYS A 21 18.502 19.787 43.363 1.00 0.00 C ATOM 314 CD LYS A 21 19.489 19.520 42.209 1.00 0.00 C ATOM 315 CE LYS A 21 20.821 18.991 42.761 1.00 0.00 C ATOM 316 NZ LYS A 21 21.492 20.063 43.548 1.00 0.00 N1+ ATOM 0 H LYS A 21 15.754 19.908 44.024 1.00 0.00 H new ATOM 0 HA LYS A 21 16.772 18.482 41.817 1.00 0.00 H new ATOM 0 HB2 LYS A 21 17.455 18.534 44.793 1.00 0.00 H new ATOM 0 HB3 LYS A 21 18.406 17.635 43.627 1.00 0.00 H new ATOM 0 HG2 LYS A 21 17.789 20.557 43.068 1.00 0.00 H new ATOM 0 HG3 LYS A 21 19.042 20.168 44.230 1.00 0.00 H new ATOM 0 HD2 LYS A 21 19.061 18.796 41.515 1.00 0.00 H new ATOM 0 HD3 LYS A 21 19.659 20.438 41.647 1.00 0.00 H new ATOM 0 HE2 LYS A 21 20.645 18.119 43.390 1.00 0.00 H new ATOM 0 HE3 LYS A 21 21.464 18.669 41.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 22.522 19.922 43.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 21.259 20.991 43.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 21.165 20.026 44.534 1.00 0.00 H new ATOM 330 N ARG A 22 15.206 16.699 44.102 1.00 0.00 N ATOM 331 CA ARG A 22 14.623 15.390 44.372 1.00 0.00 C ATOM 332 C ARG A 22 13.668 14.984 43.253 1.00 0.00 C ATOM 333 O ARG A 22 13.672 13.837 42.808 1.00 0.00 O ATOM 334 CB ARG A 22 13.870 15.421 45.705 1.00 0.00 C ATOM 335 CG ARG A 22 13.294 14.036 46.005 1.00 0.00 C ATOM 336 CD ARG A 22 12.670 14.035 47.401 1.00 0.00 C ATOM 337 NE ARG A 22 11.547 14.964 47.452 1.00 0.00 N ATOM 338 CZ ARG A 22 10.945 15.254 48.602 1.00 0.00 C ATOM 339 NH1 ARG A 22 9.942 16.088 48.622 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 11.360 14.705 49.711 1.00 0.00 N ATOM 0 H ARG A 22 14.988 17.412 44.798 1.00 0.00 H new ATOM 0 HA ARG A 22 15.429 14.658 44.426 1.00 0.00 H new ATOM 0 HB2 ARG A 22 14.542 15.727 46.506 1.00 0.00 H new ATOM 0 HB3 ARG A 22 13.068 16.158 45.663 1.00 0.00 H new ATOM 0 HG2 ARG A 22 12.544 13.773 45.259 1.00 0.00 H new ATOM 0 HG3 ARG A 22 14.080 13.283 45.946 1.00 0.00 H new ATOM 0 HD2 ARG A 22 12.332 13.030 47.655 1.00 0.00 H new ATOM 0 HD3 ARG A 22 13.418 14.317 48.142 1.00 0.00 H new ATOM 0 HE ARG A 22 11.217 15.399 46.590 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.619 16.518 47.755 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.481 16.310 49.504 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.145 14.054 49.695 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.899 14.927 50.593 1.00 0.00 H new ATOM 354 N LEU A 23 12.845 15.930 42.815 1.00 0.00 N ATOM 355 CA LEU A 23 11.874 15.665 41.756 1.00 0.00 C ATOM 356 C LEU A 23 12.571 15.307 40.443 1.00 0.00 C ATOM 357 O LEU A 23 12.108 14.437 39.704 1.00 0.00 O ATOM 358 CB LEU A 23 10.992 16.898 41.539 1.00 0.00 C ATOM 359 CG LEU A 23 10.078 17.119 42.755 1.00 0.00 C ATOM 360 CD1 LEU A 23 9.378 18.473 42.612 1.00 0.00 C ATOM 361 CD2 LEU A 23 9.021 15.996 42.852 1.00 0.00 C ATOM 0 H LEU A 23 12.829 16.885 43.174 1.00 0.00 H new ATOM 0 HA LEU A 23 11.261 14.818 42.066 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.616 17.777 41.380 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.389 16.769 40.640 1.00 0.00 H new ATOM 0 HG LEU A 23 10.682 17.104 43.662 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.727 18.639 43.471 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.125 19.266 42.565 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.783 18.480 41.699 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.384 16.170 43.719 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.411 15.991 41.948 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.521 15.033 42.957 1.00 0.00 H new ATOM 458 N ASP A 29 20.867 14.283 36.903 1.00 0.00 N ATOM 459 CA ASP A 29 22.121 13.638 36.529 1.00 0.00 C ATOM 460 C ASP A 29 22.344 13.736 35.023 1.00 0.00 C ATOM 461 O ASP A 29 23.451 14.024 34.568 1.00 0.00 O ATOM 462 CB ASP A 29 22.096 12.167 36.951 1.00 0.00 C ATOM 463 CG ASP A 29 23.437 11.514 36.637 1.00 0.00 C ATOM 464 OD1 ASP A 29 24.252 12.156 35.994 1.00 0.00 O ATOM 465 OD2 ASP A 29 23.631 10.379 37.043 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.939 14.148 37.039 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.885 12.089 38.017 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.295 11.643 36.428 1.00 0.00 H new ATOM 470 N HIS A 30 21.286 13.496 34.256 1.00 0.00 N ATOM 471 CA HIS A 30 21.377 13.561 32.803 1.00 0.00 C ATOM 472 C HIS A 30 21.797 14.958 32.353 1.00 0.00 C ATOM 473 O HIS A 30 22.677 15.109 31.508 1.00 0.00 O ATOM 474 CB HIS A 30 20.027 13.201 32.176 1.00 0.00 C ATOM 475 CG HIS A 30 20.117 13.328 30.681 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.826 12.425 29.904 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.594 14.246 29.804 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.712 12.817 28.621 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.971 13.921 28.504 1.00 0.00 N ATOM 0 H HIS A 30 20.361 13.256 34.614 1.00 0.00 H new ATOM 0 HA HIS A 30 22.130 12.845 32.473 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.748 12.183 32.449 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.248 13.859 32.561 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.983 15.092 30.081 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.165 12.301 27.788 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.732 14.419 27.647 1.00 0.00 H new ATOM 487 N ASP A 31 21.159 15.975 32.924 1.00 0.00 N ATOM 488 CA ASP A 31 21.473 17.356 32.573 1.00 0.00 C ATOM 489 C ASP A 31 22.926 17.677 32.910 1.00 0.00 C ATOM 490 O ASP A 31 23.609 18.372 32.158 1.00 0.00 O ATOM 491 CB ASP A 31 20.551 18.311 33.332 1.00 0.00 C ATOM 492 CG ASP A 31 19.135 18.224 32.770 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.976 17.654 31.704 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.231 18.730 33.414 1.00 0.00 O1- ATOM 0 H ASP A 31 20.427 15.871 33.627 1.00 0.00 H new ATOM 0 HA ASP A 31 21.323 17.481 31.501 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.547 18.060 34.393 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.923 19.332 33.248 1.00 0.00 H new ATOM 499 N LYS A 32 23.393 17.165 34.045 1.00 0.00 N ATOM 500 CA LYS A 32 24.767 17.406 34.472 1.00 0.00 C ATOM 501 C LYS A 32 25.745 16.856 33.438 1.00 0.00 C ATOM 502 O LYS A 32 26.727 17.511 33.088 1.00 0.00 O ATOM 503 CB LYS A 32 25.014 16.738 35.829 1.00 0.00 C ATOM 504 CG LYS A 32 26.444 17.021 36.300 1.00 0.00 C ATOM 505 CD LYS A 32 26.664 16.383 37.672 1.00 0.00 C ATOM 506 CE LYS A 32 28.094 16.660 38.142 1.00 0.00 C ATOM 507 NZ LYS A 32 28.304 16.046 39.483 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.845 16.585 34.681 1.00 0.00 H new ATOM 0 HA LYS A 32 24.923 18.481 34.567 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.300 17.112 36.563 1.00 0.00 H new ATOM 0 HB3 LYS A 32 24.855 15.663 35.749 1.00 0.00 H new ATOM 0 HG2 LYS A 32 27.161 16.622 35.582 1.00 0.00 H new ATOM 0 HG3 LYS A 32 26.614 18.096 36.356 1.00 0.00 H new ATOM 0 HD2 LYS A 32 25.950 16.785 38.390 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.490 15.308 37.617 1.00 0.00 H new ATOM 0 HE2 LYS A 32 28.809 16.252 37.427 1.00 0.00 H new ATOM 0 HE3 LYS A 32 28.270 17.735 38.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 29.276 16.234 39.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.631 16.456 40.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.152 15.019 39.422 1.00 0.00 H new ATOM 521 N ARG A 33 25.468 15.653 32.949 1.00 0.00 N ATOM 522 CA ARG A 33 26.329 15.028 31.949 1.00 0.00 C ATOM 523 C ARG A 33 26.338 15.853 30.666 1.00 0.00 C ATOM 524 O ARG A 33 27.378 16.010 30.024 1.00 0.00 O ATOM 525 CB ARG A 33 25.845 13.603 31.641 1.00 0.00 C ATOM 526 CG ARG A 33 26.115 12.662 32.830 1.00 0.00 C ATOM 527 CD ARG A 33 27.557 12.138 32.787 1.00 0.00 C ATOM 528 NE ARG A 33 27.785 11.208 33.887 1.00 0.00 N ATOM 529 CZ ARG A 33 28.959 10.605 34.046 1.00 0.00 C ATOM 530 NH1 ARG A 33 29.138 9.777 35.037 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 29.931 10.842 33.208 1.00 0.00 N ATOM 0 H ARG A 33 24.661 15.094 33.225 1.00 0.00 H new ATOM 0 HA ARG A 33 27.341 14.982 32.351 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.778 13.617 31.418 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.351 13.227 30.752 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.943 13.192 33.767 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.417 11.825 32.804 1.00 0.00 H new ATOM 0 HD2 ARG A 33 27.743 11.640 31.835 1.00 0.00 H new ATOM 0 HD3 ARG A 33 28.257 12.971 32.854 1.00 0.00 H new ATOM 0 HE ARG A 33 27.030 11.017 34.546 1.00 0.00 H new ATOM 0 HH11 ARG A 33 28.377 9.592 35.691 1.00 0.00 H new ATOM 0 HH12 ARG A 33 30.039 9.314 35.159 1.00 0.00 H new ATOM 0 HH21 ARG A 33 29.789 11.489 32.432 1.00 0.00 H new ATOM 0 HH22 ARG A 33 30.832 10.380 33.329 1.00 0.00 H new ATOM 545 N GLU A 34 25.174 16.376 30.296 1.00 0.00 N ATOM 546 CA GLU A 34 25.058 17.183 29.086 1.00 0.00 C ATOM 547 C GLU A 34 25.931 18.429 29.191 1.00 0.00 C ATOM 548 O GLU A 34 26.603 18.811 28.234 1.00 0.00 O ATOM 549 CB GLU A 34 23.597 17.590 28.872 1.00 0.00 C ATOM 550 CG GLU A 34 23.466 18.384 27.568 1.00 0.00 C ATOM 551 CD GLU A 34 22.002 18.729 27.315 1.00 0.00 C ATOM 552 OE1 GLU A 34 21.177 18.353 28.130 1.00 0.00 O ATOM 553 OE2 GLU A 34 21.729 19.364 26.311 1.00 0.00 O1- ATOM 0 H GLU A 34 24.302 16.257 30.812 1.00 0.00 H new ATOM 0 HA GLU A 34 25.396 16.590 28.236 1.00 0.00 H new ATOM 0 HB2 GLU A 34 22.965 16.703 28.834 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.251 18.192 29.712 1.00 0.00 H new ATOM 0 HG2 GLU A 34 24.059 19.297 27.627 1.00 0.00 H new ATOM 0 HG3 GLU A 34 23.860 17.801 26.736 1.00 0.00 H new ATOM 560 N ALA A 35 25.916 19.060 30.361 1.00 0.00 N ATOM 561 CA ALA A 35 26.709 20.264 30.579 1.00 0.00 C ATOM 562 C ALA A 35 28.196 19.965 30.409 1.00 0.00 C ATOM 563 O ALA A 35 28.940 20.766 29.841 1.00 0.00 O ATOM 564 CB ALA A 35 26.455 20.810 31.985 1.00 0.00 C ATOM 0 H ALA A 35 25.368 18.760 31.167 1.00 0.00 H new ATOM 0 HA ALA A 35 26.413 21.009 29.841 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.051 21.709 32.139 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.398 21.052 32.096 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.734 20.058 32.723 1.00 0.00 H new ATOM 570 N GLU A 36 28.623 18.809 30.904 1.00 0.00 N ATOM 571 CA GLU A 36 30.023 18.414 30.802 1.00 0.00 C ATOM 572 C GLU A 36 30.435 18.289 29.338 1.00 0.00 C ATOM 573 O GLU A 36 31.520 18.720 28.950 1.00 0.00 O ATOM 574 CB GLU A 36 30.240 17.077 31.517 1.00 0.00 C ATOM 575 CG GLU A 36 31.722 16.693 31.462 1.00 0.00 C ATOM 576 CD GLU A 36 31.953 15.399 32.236 1.00 0.00 C ATOM 577 OE1 GLU A 36 30.990 14.868 32.765 1.00 0.00 O ATOM 578 OE2 GLU A 36 33.088 14.959 32.287 1.00 0.00 O1- ATOM 0 H GLU A 36 28.024 18.132 31.377 1.00 0.00 H new ATOM 0 HA GLU A 36 30.637 19.180 31.275 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.913 17.151 32.554 1.00 0.00 H new ATOM 0 HB3 GLU A 36 29.636 16.301 31.047 1.00 0.00 H new ATOM 0 HG2 GLU A 36 32.036 16.568 30.426 1.00 0.00 H new ATOM 0 HG3 GLU A 36 32.330 17.493 31.885 1.00 0.00 H new ATOM 585 N ARG A 37 29.562 17.697 28.530 1.00 0.00 N ATOM 586 CA ARG A 37 29.846 17.520 27.111 1.00 0.00 C ATOM 587 C ARG A 37 29.998 18.873 26.422 1.00 0.00 C ATOM 588 O ARG A 37 30.862 19.049 25.563 1.00 0.00 O ATOM 589 CB ARG A 37 28.717 16.731 26.446 1.00 0.00 C ATOM 590 CG ARG A 37 28.746 15.283 26.937 1.00 0.00 C ATOM 591 CD ARG A 37 27.606 14.498 26.289 1.00 0.00 C ATOM 592 NE ARG A 37 27.611 13.118 26.760 1.00 0.00 N ATOM 593 CZ ARG A 37 28.408 12.205 26.214 1.00 0.00 C ATOM 594 NH1 ARG A 37 28.394 10.976 26.654 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 29.205 12.538 25.235 1.00 0.00 N ATOM 0 H ARG A 37 28.658 17.334 28.831 1.00 0.00 H new ATOM 0 HA ARG A 37 30.781 16.968 27.013 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.755 17.186 26.680 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.828 16.761 25.362 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.703 14.824 26.690 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.649 15.255 28.022 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.651 14.967 26.526 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.711 14.520 25.204 1.00 0.00 H new ATOM 0 HE ARG A 37 26.991 12.848 27.523 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.771 10.715 27.418 1.00 0.00 H new ATOM 0 HH12 ARG A 37 29.006 10.277 26.234 1.00 0.00 H new ATOM 0 HH21 ARG A 37 29.216 13.498 24.890 1.00 0.00 H new ATOM 0 HH22 ARG A 37 29.817 11.838 24.815 1.00 0.00 H new ATOM 609 N LYS A 38 29.154 19.826 26.807 1.00 0.00 N ATOM 610 CA LYS A 38 29.204 21.160 26.219 1.00 0.00 C ATOM 611 C LYS A 38 30.562 21.804 26.490 1.00 0.00 C ATOM 612 O LYS A 38 31.155 22.419 25.603 1.00 0.00 O ATOM 613 CB LYS A 38 28.085 22.028 26.808 1.00 0.00 C ATOM 614 CG LYS A 38 28.072 23.402 26.121 1.00 0.00 C ATOM 615 CD LYS A 38 27.015 24.311 26.765 1.00 0.00 C ATOM 616 CE LYS A 38 25.606 23.893 26.327 1.00 0.00 C ATOM 617 NZ LYS A 38 24.623 24.914 26.789 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.433 19.701 27.518 1.00 0.00 H new ATOM 0 HA LYS A 38 29.064 21.078 25.141 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.122 21.535 26.674 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.234 22.150 27.881 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.056 23.865 26.200 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.860 23.283 25.058 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.095 24.258 27.851 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.197 25.348 26.482 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.564 23.796 25.242 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.357 22.917 26.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.666 24.633 26.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.658 24.985 27.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.858 25.837 26.370 1.00 0.00 H new ATOM 631 N ALA A 39 31.045 21.660 27.719 1.00 0.00 N ATOM 632 CA ALA A 39 32.332 22.233 28.095 1.00 0.00 C ATOM 633 C ALA A 39 33.453 21.636 27.250 1.00 0.00 C ATOM 634 O ALA A 39 34.373 22.341 26.833 1.00 0.00 O ATOM 635 CB ALA A 39 32.610 21.967 29.575 1.00 0.00 C ATOM 0 H ALA A 39 30.569 21.155 28.467 1.00 0.00 H new ATOM 0 HA ALA A 39 32.294 23.308 27.920 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.573 22.398 29.848 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.825 22.421 30.180 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.630 20.892 29.754 1.00 0.00 H new ATOM 641 N LEU A 40 33.371 20.334 27.001 1.00 0.00 N ATOM 642 CA LEU A 40 34.385 19.653 26.204 1.00 0.00 C ATOM 643 C LEU A 40 34.438 20.241 24.797 1.00 0.00 C ATOM 644 O LEU A 40 35.515 20.493 24.259 1.00 0.00 O ATOM 645 CB LEU A 40 34.068 18.152 26.137 1.00 0.00 C ATOM 646 CG LEU A 40 35.116 17.413 25.289 1.00 0.00 C ATOM 647 CD1 LEU A 40 36.514 17.580 25.908 1.00 0.00 C ATOM 648 CD2 LEU A 40 34.752 15.924 25.241 1.00 0.00 C ATOM 0 H LEU A 40 32.619 19.732 27.337 1.00 0.00 H new ATOM 0 HA LEU A 40 35.358 19.794 26.675 1.00 0.00 H new ATOM 0 HB2 LEU A 40 34.047 17.734 27.144 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.076 18.003 25.710 1.00 0.00 H new ATOM 0 HG LEU A 40 35.127 17.830 24.282 1.00 0.00 H new ATOM 0 HD11 LEU A 40 37.247 17.052 25.298 1.00 0.00 H new ATOM 0 HD12 LEU A 40 36.770 18.639 25.948 1.00 0.00 H new ATOM 0 HD13 LEU A 40 36.517 17.168 26.917 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.488 15.389 24.642 1.00 0.00 H new ATOM 0 HD22 LEU A 40 34.743 15.519 26.253 1.00 0.00 H new ATOM 0 HD23 LEU A 40 33.765 15.805 24.794 1.00 0.00 H new ATOM 660 N GLU A 41 33.266 20.454 24.206 1.00 0.00 N ATOM 661 CA GLU A 41 33.193 21.013 22.860 1.00 0.00 C ATOM 662 C GLU A 41 33.788 22.418 22.828 1.00 0.00 C ATOM 663 O GLU A 41 34.475 22.789 21.877 1.00 0.00 O ATOM 664 CB GLU A 41 31.736 21.064 22.396 1.00 0.00 C ATOM 665 CG GLU A 41 31.231 19.642 22.144 1.00 0.00 C ATOM 666 CD GLU A 41 29.734 19.664 21.848 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.123 20.697 22.071 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.223 18.649 21.406 1.00 0.00 O1- ATOM 0 H GLU A 41 32.362 20.250 24.633 1.00 0.00 H new ATOM 0 HA GLU A 41 33.767 20.373 22.190 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.120 21.552 23.151 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.654 21.657 21.485 1.00 0.00 H new ATOM 0 HG2 GLU A 41 31.769 19.199 21.306 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.429 19.017 23.015 1.00 0.00 H new