USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=3 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+ 161:sc= -0.0451 (180deg=-0.491) USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= -0.0331 (180deg=-0.483) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0732 (180deg=-0.492) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N LEU A 12 -1.511 2.784 45.461 1.00 0.00 N ATOM 166 CA LEU A 12 -0.708 3.613 46.359 1.00 0.00 C ATOM 167 C LEU A 12 0.772 3.273 46.214 1.00 0.00 C ATOM 168 O LEU A 12 1.639 4.128 46.402 1.00 0.00 O ATOM 169 CB LEU A 12 -1.138 3.397 47.813 1.00 0.00 C ATOM 170 CG LEU A 12 -2.571 3.903 48.025 1.00 0.00 C ATOM 171 CD1 LEU A 12 -3.035 3.513 49.431 1.00 0.00 C ATOM 172 CD2 LEU A 12 -2.632 5.437 47.865 1.00 0.00 C ATOM 0 HA LEU A 12 -0.865 4.657 46.089 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.078 2.338 48.064 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.457 3.922 48.483 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.224 3.451 47.278 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.053 3.869 49.590 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.010 2.428 49.535 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.373 3.964 50.171 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.656 5.778 48.019 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.979 5.906 48.601 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.305 5.712 46.862 1.00 0.00 H new ATOM 184 N GLU A 13 1.051 2.019 45.881 1.00 0.00 N ATOM 185 CA GLU A 13 2.431 1.567 45.713 1.00 0.00 C ATOM 186 C GLU A 13 3.120 2.338 44.592 1.00 0.00 C ATOM 187 O GLU A 13 4.307 2.651 44.685 1.00 0.00 O ATOM 188 CB GLU A 13 2.473 0.065 45.407 1.00 0.00 C ATOM 189 CG GLU A 13 2.089 -0.739 46.656 1.00 0.00 C ATOM 190 CD GLU A 13 3.187 -0.625 47.706 1.00 0.00 C ATOM 191 OE1 GLU A 13 4.282 -0.222 47.349 1.00 0.00 O ATOM 192 OE2 GLU A 13 2.917 -0.941 48.854 1.00 0.00 O1- ATOM 0 H GLU A 13 0.346 1.299 45.722 1.00 0.00 H new ATOM 0 HA GLU A 13 2.961 1.755 46.647 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.788 -0.167 44.591 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.472 -0.219 45.075 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.147 -0.370 47.061 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.934 -1.785 46.392 1.00 0.00 H new ATOM 199 N ASP A 14 2.377 2.634 43.533 1.00 0.00 N ATOM 200 CA ASP A 14 2.942 3.362 42.400 1.00 0.00 C ATOM 201 C ASP A 14 3.460 4.730 42.843 1.00 0.00 C ATOM 202 O ASP A 14 4.520 5.171 42.399 1.00 0.00 O ATOM 203 CB ASP A 14 1.880 3.544 41.315 1.00 0.00 C ATOM 204 CG ASP A 14 1.591 2.207 40.638 1.00 0.00 C ATOM 205 OD1 ASP A 14 2.362 1.284 40.840 1.00 0.00 O ATOM 206 OD2 ASP A 14 0.603 2.128 39.928 1.00 0.00 O1- ATOM 0 H ASP A 14 1.393 2.385 43.433 1.00 0.00 H new ATOM 0 HA ASP A 14 3.775 2.784 42.001 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.966 3.944 41.753 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.223 4.268 40.576 1.00 0.00 H new ATOM 211 N LEU A 15 2.716 5.391 43.723 1.00 0.00 N ATOM 212 CA LEU A 15 3.127 6.701 44.217 1.00 0.00 C ATOM 213 C LEU A 15 4.443 6.588 44.981 1.00 0.00 C ATOM 214 O LEU A 15 5.310 7.455 44.876 1.00 0.00 O ATOM 215 CB LEU A 15 2.048 7.293 45.134 1.00 0.00 C ATOM 216 CG LEU A 15 0.867 7.801 44.296 1.00 0.00 C ATOM 217 CD1 LEU A 15 0.174 6.626 43.600 1.00 0.00 C ATOM 218 CD2 LEU A 15 -0.130 8.514 45.214 1.00 0.00 C ATOM 0 H LEU A 15 1.835 5.047 44.106 1.00 0.00 H new ATOM 0 HA LEU A 15 3.265 7.362 43.361 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.705 6.537 45.840 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.467 8.111 45.721 1.00 0.00 H new ATOM 0 HG LEU A 15 1.233 8.494 43.539 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.663 6.996 43.008 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.885 6.119 42.947 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.194 5.925 44.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.972 8.877 44.625 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.491 7.817 45.970 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.362 9.356 45.701 1.00 0.00 H new ATOM 230 N LYS A 16 4.581 5.514 45.751 1.00 0.00 N ATOM 231 CA LYS A 16 5.792 5.293 46.532 1.00 0.00 C ATOM 232 C LYS A 16 7.006 5.202 45.612 1.00 0.00 C ATOM 233 O LYS A 16 8.058 5.777 45.897 1.00 0.00 O ATOM 234 CB LYS A 16 5.658 4.003 47.346 1.00 0.00 C ATOM 235 CG LYS A 16 6.914 3.786 48.197 1.00 0.00 C ATOM 236 CD LYS A 16 6.745 2.522 49.041 1.00 0.00 C ATOM 237 CE LYS A 16 8.022 2.268 49.844 1.00 0.00 C ATOM 238 NZ LYS A 16 8.252 3.404 50.782 1.00 0.00 N1+ ATOM 0 H LYS A 16 3.873 4.786 45.851 1.00 0.00 H new ATOM 0 HA LYS A 16 5.929 6.134 47.212 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.779 4.058 47.988 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.511 3.155 46.677 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.790 3.693 47.555 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.082 4.648 48.843 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.895 2.633 49.715 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.532 1.668 48.398 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.935 1.335 50.400 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.872 2.160 49.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.905 3.106 51.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.665 4.205 50.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.347 3.695 51.204 1.00 0.00 H new ATOM 252 N ASP A 17 6.853 4.479 44.508 1.00 0.00 N ATOM 253 CA ASP A 17 7.946 4.322 43.554 1.00 0.00 C ATOM 254 C ASP A 17 8.355 5.677 42.988 1.00 0.00 C ATOM 255 O ASP A 17 9.543 5.949 42.802 1.00 0.00 O ATOM 256 CB ASP A 17 7.515 3.398 42.414 1.00 0.00 C ATOM 257 CG ASP A 17 7.409 1.963 42.917 1.00 0.00 C ATOM 258 OD1 ASP A 17 7.896 1.699 44.003 1.00 0.00 O ATOM 259 OD2 ASP A 17 6.843 1.147 42.206 1.00 0.00 O1- ATOM 0 H ASP A 17 5.992 3.996 44.252 1.00 0.00 H new ATOM 0 HA ASP A 17 8.799 3.883 44.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.555 3.724 42.014 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.235 3.454 41.598 1.00 0.00 H new ATOM 264 N ALA A 18 7.368 6.524 42.721 1.00 0.00 N ATOM 265 CA ALA A 18 7.639 7.851 42.179 1.00 0.00 C ATOM 266 C ALA A 18 8.488 8.661 43.154 1.00 0.00 C ATOM 267 O ALA A 18 9.397 9.386 42.749 1.00 0.00 O ATOM 268 CB ALA A 18 6.325 8.586 41.911 1.00 0.00 C ATOM 0 H ALA A 18 6.380 6.319 42.869 1.00 0.00 H new ATOM 0 HA ALA A 18 8.186 7.737 41.243 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.538 9.576 41.507 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.732 8.020 41.193 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.768 8.687 42.842 1.00 0.00 H new ATOM 274 N GLU A 19 8.184 8.533 44.442 1.00 0.00 N ATOM 275 CA GLU A 19 8.925 9.256 45.468 1.00 0.00 C ATOM 276 C GLU A 19 10.392 8.836 45.458 1.00 0.00 C ATOM 277 O GLU A 19 11.288 9.671 45.580 1.00 0.00 O ATOM 278 CB GLU A 19 8.316 8.975 46.846 1.00 0.00 C ATOM 279 CG GLU A 19 9.055 9.786 47.915 1.00 0.00 C ATOM 280 CD GLU A 19 8.406 9.563 49.278 1.00 0.00 C ATOM 281 OE1 GLU A 19 7.444 8.815 49.338 1.00 0.00 O ATOM 282 OE2 GLU A 19 8.880 10.144 50.239 1.00 0.00 O1- ATOM 0 H GLU A 19 7.435 7.939 44.798 1.00 0.00 H new ATOM 0 HA GLU A 19 8.863 10.324 45.257 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.258 9.235 46.846 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.382 7.911 47.073 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.103 9.489 47.949 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.032 10.846 47.661 1.00 0.00 H new ATOM 289 N LEU A 20 10.628 7.536 45.310 1.00 0.00 N ATOM 290 CA LEU A 20 11.991 7.017 45.283 1.00 0.00 C ATOM 291 C LEU A 20 12.761 7.616 44.109 1.00 0.00 C ATOM 292 O LEU A 20 13.916 8.018 44.255 1.00 0.00 O ATOM 293 CB LEU A 20 11.957 5.487 45.166 1.00 0.00 C ATOM 294 CG LEU A 20 13.385 4.915 45.125 1.00 0.00 C ATOM 295 CD1 LEU A 20 14.143 5.281 46.411 1.00 0.00 C ATOM 296 CD2 LEU A 20 13.301 3.390 44.993 1.00 0.00 C ATOM 0 H LEU A 20 9.900 6.828 45.208 1.00 0.00 H new ATOM 0 HA LEU A 20 12.497 7.295 46.208 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.414 5.064 46.011 1.00 0.00 H new ATOM 0 HB3 LEU A 20 11.418 5.198 44.264 1.00 0.00 H new ATOM 0 HG LEU A 20 13.921 5.336 44.274 1.00 0.00 H new ATOM 0 HD11 LEU A 20 15.152 4.870 46.368 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.197 6.366 46.505 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.619 4.867 47.273 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.307 2.971 44.963 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.763 2.980 45.848 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.773 3.133 44.075 1.00 0.00 H new ATOM 308 N LYS A 21 12.115 7.671 42.950 1.00 0.00 N ATOM 309 CA LYS A 21 12.751 8.223 41.760 1.00 0.00 C ATOM 310 C LYS A 21 13.105 9.691 41.975 1.00 0.00 C ATOM 311 O LYS A 21 14.164 10.151 41.553 1.00 0.00 O ATOM 312 CB LYS A 21 11.810 8.093 40.558 1.00 0.00 C ATOM 313 CG LYS A 21 11.683 6.620 40.167 1.00 0.00 C ATOM 314 CD LYS A 21 10.747 6.489 38.964 1.00 0.00 C ATOM 315 CE LYS A 21 10.669 5.023 38.534 1.00 0.00 C ATOM 316 NZ LYS A 21 10.085 4.211 39.637 1.00 0.00 N1+ ATOM 0 H LYS A 21 11.159 7.343 42.809 1.00 0.00 H new ATOM 0 HA LYS A 21 13.667 7.665 41.567 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.830 8.501 40.804 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.194 8.672 39.718 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.664 6.212 39.924 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.296 6.042 41.006 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.754 6.857 39.221 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.110 7.102 38.139 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.058 4.929 37.636 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.663 4.653 38.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.735 3.309 39.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.814 4.025 40.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.297 4.732 40.072 1.00 0.00 H new ATOM 330 N ARG A 22 12.211 10.419 42.637 1.00 0.00 N ATOM 331 CA ARG A 22 12.443 11.834 42.905 1.00 0.00 C ATOM 332 C ARG A 22 13.700 12.013 43.752 1.00 0.00 C ATOM 333 O ARG A 22 14.523 12.886 43.481 1.00 0.00 O ATOM 334 CB ARG A 22 11.240 12.431 43.637 1.00 0.00 C ATOM 335 CG ARG A 22 11.475 13.923 43.885 1.00 0.00 C ATOM 336 CD ARG A 22 10.211 14.547 44.478 1.00 0.00 C ATOM 337 NE ARG A 22 9.917 13.955 45.779 1.00 0.00 N ATOM 338 CZ ARG A 22 8.781 14.222 46.414 1.00 0.00 C ATOM 339 NH1 ARG A 22 8.542 13.680 47.576 1.00 0.00 N1+ ATOM 340 NH2 ARG A 22 7.907 15.026 45.876 1.00 0.00 N ATOM 0 H ARG A 22 11.327 10.057 42.995 1.00 0.00 H new ATOM 0 HA ARG A 22 12.579 12.351 41.955 1.00 0.00 H new ATOM 0 HB2 ARG A 22 10.335 12.289 43.046 1.00 0.00 H new ATOM 0 HB3 ARG A 22 11.086 11.915 44.585 1.00 0.00 H new ATOM 0 HG2 ARG A 22 12.315 14.061 44.565 1.00 0.00 H new ATOM 0 HG3 ARG A 22 11.736 14.421 42.951 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.343 15.624 44.582 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.370 14.393 43.802 1.00 0.00 H new ATOM 0 HE ARG A 22 10.595 13.326 46.208 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.227 13.052 47.996 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.670 13.884 48.064 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.095 15.450 44.968 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.035 15.231 46.363 1.00 0.00 H new ATOM 354 N LEU A 23 13.839 11.178 44.776 1.00 0.00 N ATOM 355 CA LEU A 23 14.999 11.246 45.660 1.00 0.00 C ATOM 356 C LEU A 23 16.279 10.963 44.878 1.00 0.00 C ATOM 357 O LEU A 23 17.296 11.630 45.071 1.00 0.00 O ATOM 358 CB LEU A 23 14.842 10.228 46.797 1.00 0.00 C ATOM 359 CG LEU A 23 16.054 10.278 47.741 1.00 0.00 C ATOM 360 CD1 LEU A 23 16.186 11.678 48.366 1.00 0.00 C ATOM 361 CD2 LEU A 23 15.860 9.237 48.850 1.00 0.00 C ATOM 0 H LEU A 23 13.167 10.449 45.015 1.00 0.00 H new ATOM 0 HA LEU A 23 15.064 12.249 46.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 13.930 10.437 47.356 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.739 9.225 46.383 1.00 0.00 H new ATOM 0 HG LEU A 23 16.961 10.061 47.177 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.048 11.699 49.032 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.319 12.418 47.577 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.284 11.910 48.932 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.714 9.263 49.527 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.950 9.463 49.406 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.778 8.244 48.407 1.00 0.00 H new ATOM 458 N ASP A 29 20.926 14.226 36.989 1.00 0.00 N ATOM 459 CA ASP A 29 22.233 13.708 36.604 1.00 0.00 C ATOM 460 C ASP A 29 22.418 13.787 35.093 1.00 0.00 C ATOM 461 O ASP A 29 23.502 14.110 34.605 1.00 0.00 O ATOM 462 CB ASP A 29 22.375 12.255 37.063 1.00 0.00 C ATOM 463 CG ASP A 29 22.517 12.197 38.579 1.00 0.00 C ATOM 464 OD1 ASP A 29 22.748 13.237 39.173 1.00 0.00 O ATOM 465 OD2 ASP A 29 22.394 11.113 39.126 1.00 0.00 O1- ATOM 0 HA ASP A 29 22.999 14.317 37.084 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.504 11.679 36.749 1.00 0.00 H new ATOM 0 HB3 ASP A 29 23.245 11.799 36.591 1.00 0.00 H new ATOM 470 N HIS A 30 21.353 13.490 34.356 1.00 0.00 N ATOM 471 CA HIS A 30 21.406 13.531 32.899 1.00 0.00 C ATOM 472 C HIS A 30 21.764 14.933 32.415 1.00 0.00 C ATOM 473 O HIS A 30 22.618 15.099 31.543 1.00 0.00 O ATOM 474 CB HIS A 30 20.057 13.109 32.313 1.00 0.00 C ATOM 475 CG HIS A 30 20.109 13.208 30.813 1.00 0.00 C ATOM 476 ND1 HIS A 30 20.830 12.314 30.037 1.00 0.00 N ATOM 477 CD2 HIS A 30 19.533 14.089 29.930 1.00 0.00 C ATOM 478 CE1 HIS A 30 20.673 12.672 28.750 1.00 0.00 C ATOM 479 NE2 HIS A 30 19.890 13.748 28.629 1.00 0.00 N ATOM 0 H HIS A 30 20.448 13.220 34.741 1.00 0.00 H new ATOM 0 HA HIS A 30 22.177 12.838 32.562 1.00 0.00 H new ATOM 0 HB2 HIS A 30 19.822 12.088 32.613 1.00 0.00 H new ATOM 0 HB3 HIS A 30 19.264 13.747 32.703 1.00 0.00 H new ATOM 0 HD2 HIS A 30 18.900 14.920 30.204 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.124 12.154 27.917 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.613 14.219 27.767 1.00 0.00 H new ATOM 487 N ASP A 31 21.105 15.939 32.983 1.00 0.00 N ATOM 488 CA ASP A 31 21.363 17.321 32.597 1.00 0.00 C ATOM 489 C ASP A 31 22.812 17.697 32.889 1.00 0.00 C ATOM 490 O ASP A 31 23.453 18.395 32.102 1.00 0.00 O ATOM 491 CB ASP A 31 20.427 18.258 33.363 1.00 0.00 C ATOM 492 CG ASP A 31 19.001 18.113 32.841 1.00 0.00 C ATOM 493 OD1 ASP A 31 18.834 17.517 31.791 1.00 0.00 O ATOM 494 OD2 ASP A 31 18.098 18.601 33.500 1.00 0.00 O1- ATOM 0 H ASP A 31 20.395 15.824 33.706 1.00 0.00 H new ATOM 0 HA ASP A 31 21.183 17.421 31.527 1.00 0.00 H new ATOM 0 HB2 ASP A 31 20.459 18.026 34.428 1.00 0.00 H new ATOM 0 HB3 ASP A 31 20.761 19.290 33.251 1.00 0.00 H new ATOM 499 N LYS A 32 23.325 17.226 34.022 1.00 0.00 N ATOM 500 CA LYS A 32 24.705 17.517 34.401 1.00 0.00 C ATOM 501 C LYS A 32 25.676 16.925 33.385 1.00 0.00 C ATOM 502 O LYS A 32 26.682 17.546 33.038 1.00 0.00 O ATOM 503 CB LYS A 32 25.013 16.957 35.794 1.00 0.00 C ATOM 504 CG LYS A 32 24.276 17.773 36.863 1.00 0.00 C ATOM 505 CD LYS A 32 24.597 17.205 38.246 1.00 0.00 C ATOM 506 CE LYS A 32 23.848 18.007 39.313 1.00 0.00 C ATOM 507 NZ LYS A 32 24.322 19.421 39.296 1.00 0.00 N1+ ATOM 0 H LYS A 32 22.813 16.647 34.688 1.00 0.00 H new ATOM 0 HA LYS A 32 24.827 18.600 34.420 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.710 15.912 35.850 1.00 0.00 H new ATOM 0 HB3 LYS A 32 26.087 16.988 35.978 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.576 18.819 36.809 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.201 17.740 36.685 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.308 16.155 38.296 1.00 0.00 H new ATOM 0 HD3 LYS A 32 25.671 17.250 38.429 1.00 0.00 H new ATOM 0 HE2 LYS A 32 22.775 17.970 39.125 1.00 0.00 H new ATOM 0 HE3 LYS A 32 24.015 17.568 40.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 24.073 19.881 40.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 25.354 19.440 39.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 23.870 19.929 38.510 1.00 0.00 H new ATOM 521 N ARG A 33 25.368 15.724 32.907 1.00 0.00 N ATOM 522 CA ARG A 33 26.223 15.062 31.925 1.00 0.00 C ATOM 523 C ARG A 33 26.274 15.868 30.631 1.00 0.00 C ATOM 524 O ARG A 33 27.329 15.990 30.008 1.00 0.00 O ATOM 525 CB ARG A 33 25.709 13.648 31.631 1.00 0.00 C ATOM 526 CG ARG A 33 25.963 12.737 32.838 1.00 0.00 C ATOM 527 CD ARG A 33 25.366 11.355 32.564 1.00 0.00 C ATOM 528 NE ARG A 33 26.013 10.747 31.405 1.00 0.00 N ATOM 529 CZ ARG A 33 27.184 10.130 31.516 1.00 0.00 C ATOM 530 NH1 ARG A 33 27.742 9.594 30.464 1.00 0.00 N1+ ATOM 531 NH2 ARG A 33 27.778 10.060 32.676 1.00 0.00 N ATOM 0 H ARG A 33 24.541 15.192 33.179 1.00 0.00 H new ATOM 0 HA ARG A 33 27.228 14.995 32.342 1.00 0.00 H new ATOM 0 HB2 ARG A 33 24.643 13.679 31.406 1.00 0.00 H new ATOM 0 HB3 ARG A 33 26.209 13.246 30.750 1.00 0.00 H new ATOM 0 HG2 ARG A 33 27.033 12.653 33.025 1.00 0.00 H new ATOM 0 HG3 ARG A 33 25.516 13.168 33.734 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.494 10.716 33.438 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.294 11.442 32.387 1.00 0.00 H new ATOM 0 HE ARG A 33 25.558 10.797 30.494 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.279 9.649 29.557 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.641 9.120 30.549 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.343 10.479 33.498 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.677 9.586 32.761 1.00 0.00 H new ATOM 545 N GLU A 34 25.132 16.422 30.237 1.00 0.00 N ATOM 546 CA GLU A 34 25.065 17.222 29.018 1.00 0.00 C ATOM 547 C GLU A 34 25.934 18.469 29.148 1.00 0.00 C ATOM 548 O GLU A 34 26.603 18.873 28.196 1.00 0.00 O ATOM 549 CB GLU A 34 23.618 17.629 28.718 1.00 0.00 C ATOM 550 CG GLU A 34 22.807 16.403 28.277 1.00 0.00 C ATOM 551 CD GLU A 34 23.272 15.942 26.901 1.00 0.00 C ATOM 552 OE1 GLU A 34 23.935 16.715 26.230 1.00 0.00 O ATOM 553 OE2 GLU A 34 22.959 14.820 26.537 1.00 0.00 O1- ATOM 0 H GLU A 34 24.248 16.334 30.738 1.00 0.00 H new ATOM 0 HA GLU A 34 25.438 16.614 28.194 1.00 0.00 H new ATOM 0 HB2 GLU A 34 23.166 18.074 29.604 1.00 0.00 H new ATOM 0 HB3 GLU A 34 23.600 18.388 27.935 1.00 0.00 H new ATOM 0 HG2 GLU A 34 22.928 15.597 29.000 1.00 0.00 H new ATOM 0 HG3 GLU A 34 21.746 16.649 28.248 1.00 0.00 H new ATOM 560 N ALA A 35 25.917 19.075 30.330 1.00 0.00 N ATOM 561 CA ALA A 35 26.707 20.276 30.573 1.00 0.00 C ATOM 562 C ALA A 35 28.194 19.987 30.396 1.00 0.00 C ATOM 563 O ALA A 35 28.934 20.799 29.842 1.00 0.00 O ATOM 564 CB ALA A 35 26.452 20.792 31.989 1.00 0.00 C ATOM 0 H ALA A 35 25.369 18.757 31.130 1.00 0.00 H new ATOM 0 HA ALA A 35 26.408 21.035 29.850 1.00 0.00 H new ATOM 0 HB1 ALA A 35 27.046 21.689 32.162 1.00 0.00 H new ATOM 0 HB2 ALA A 35 25.394 21.029 32.105 1.00 0.00 H new ATOM 0 HB3 ALA A 35 26.733 20.026 32.712 1.00 0.00 H new ATOM 570 N GLU A 36 28.625 18.820 30.870 1.00 0.00 N ATOM 571 CA GLU A 36 30.026 18.433 30.759 1.00 0.00 C ATOM 572 C GLU A 36 30.432 18.303 29.294 1.00 0.00 C ATOM 573 O GLU A 36 31.533 18.694 28.908 1.00 0.00 O ATOM 574 CB GLU A 36 30.257 17.101 31.475 1.00 0.00 C ATOM 575 CG GLU A 36 30.076 17.291 32.982 1.00 0.00 C ATOM 576 CD GLU A 36 31.212 18.140 33.542 1.00 0.00 C ATOM 577 OE1 GLU A 36 32.217 18.272 32.865 1.00 0.00 O ATOM 578 OE2 GLU A 36 31.058 18.648 34.640 1.00 0.00 O1- ATOM 0 H GLU A 36 28.029 18.132 31.331 1.00 0.00 H new ATOM 0 HA GLU A 36 30.636 19.207 31.225 1.00 0.00 H new ATOM 0 HB2 GLU A 36 29.557 16.352 31.106 1.00 0.00 H new ATOM 0 HB3 GLU A 36 31.260 16.731 31.263 1.00 0.00 H new ATOM 0 HG2 GLU A 36 29.119 17.772 33.184 1.00 0.00 H new ATOM 0 HG3 GLU A 36 30.057 16.321 33.479 1.00 0.00 H new ATOM 585 N ARG A 37 29.534 17.751 28.484 1.00 0.00 N ATOM 586 CA ARG A 37 29.810 17.574 27.063 1.00 0.00 C ATOM 587 C ARG A 37 30.013 18.925 26.384 1.00 0.00 C ATOM 588 O ARG A 37 30.880 19.075 25.524 1.00 0.00 O ATOM 589 CB ARG A 37 28.651 16.833 26.394 1.00 0.00 C ATOM 590 CG ARG A 37 28.627 15.381 26.874 1.00 0.00 C ATOM 591 CD ARG A 37 27.453 14.647 26.225 1.00 0.00 C ATOM 592 NE ARG A 37 27.419 13.257 26.669 1.00 0.00 N ATOM 593 CZ ARG A 37 26.484 12.419 26.233 1.00 0.00 C ATOM 594 NH1 ARG A 37 26.474 11.182 26.644 1.00 0.00 N1+ ATOM 595 NH2 ARG A 37 25.576 12.836 25.393 1.00 0.00 N ATOM 0 H ARG A 37 28.617 17.421 28.784 1.00 0.00 H new ATOM 0 HA ARG A 37 30.723 16.988 26.960 1.00 0.00 H new ATOM 0 HB2 ARG A 37 27.707 17.322 26.634 1.00 0.00 H new ATOM 0 HB3 ARG A 37 28.761 16.867 25.310 1.00 0.00 H new ATOM 0 HG2 ARG A 37 29.564 14.887 26.618 1.00 0.00 H new ATOM 0 HG3 ARG A 37 28.535 15.347 27.960 1.00 0.00 H new ATOM 0 HD2 ARG A 37 26.517 15.142 26.484 1.00 0.00 H new ATOM 0 HD3 ARG A 37 27.545 14.687 25.140 1.00 0.00 H new ATOM 0 HE ARG A 37 28.125 12.923 27.325 1.00 0.00 H new ATOM 0 HH11 ARG A 37 27.184 10.857 27.300 1.00 0.00 H new ATOM 0 HH12 ARG A 37 25.756 10.539 26.309 1.00 0.00 H new ATOM 0 HH21 ARG A 37 25.585 13.804 25.072 1.00 0.00 H new ATOM 0 HH22 ARG A 37 24.858 12.194 25.058 1.00 0.00 H new ATOM 609 N LYS A 38 29.204 19.905 26.776 1.00 0.00 N ATOM 610 CA LYS A 38 29.302 21.240 26.199 1.00 0.00 C ATOM 611 C LYS A 38 30.681 21.837 26.468 1.00 0.00 C ATOM 612 O LYS A 38 31.297 22.425 25.578 1.00 0.00 O ATOM 613 CB LYS A 38 28.218 22.144 26.796 1.00 0.00 C ATOM 614 CG LYS A 38 28.291 23.538 26.162 1.00 0.00 C ATOM 615 CD LYS A 38 27.177 24.416 26.737 1.00 0.00 C ATOM 616 CE LYS A 38 27.253 25.810 26.112 1.00 0.00 C ATOM 617 NZ LYS A 38 26.162 26.661 26.665 1.00 0.00 N1+ ATOM 0 H LYS A 38 28.479 19.801 27.486 1.00 0.00 H new ATOM 0 HA LYS A 38 29.158 21.167 25.121 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.234 21.708 26.624 1.00 0.00 H new ATOM 0 HB3 LYS A 38 28.349 22.219 27.875 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.263 23.989 26.360 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.188 23.463 25.079 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.204 23.967 26.534 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.276 24.485 27.820 1.00 0.00 H new ATOM 0 HE2 LYS A 38 28.223 26.262 26.321 1.00 0.00 H new ATOM 0 HE3 LYS A 38 27.161 25.740 25.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.213 27.609 26.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.241 26.232 26.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.270 26.737 27.697 1.00 0.00 H new ATOM 631 N ALA A 39 31.159 21.684 27.699 1.00 0.00 N ATOM 632 CA ALA A 39 32.464 22.216 28.072 1.00 0.00 C ATOM 633 C ALA A 39 33.568 21.573 27.237 1.00 0.00 C ATOM 634 O ALA A 39 34.503 22.249 26.803 1.00 0.00 O ATOM 635 CB ALA A 39 32.730 21.954 29.556 1.00 0.00 C ATOM 0 H ALA A 39 30.666 21.200 28.450 1.00 0.00 H new ATOM 0 HA ALA A 39 32.462 23.290 27.885 1.00 0.00 H new ATOM 0 HB1 ALA A 39 33.707 22.354 29.827 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.960 22.440 30.155 1.00 0.00 H new ATOM 0 HB3 ALA A 39 32.713 20.881 29.745 1.00 0.00 H new ATOM 641 N LEU A 40 33.454 20.270 27.014 1.00 0.00 N ATOM 642 CA LEU A 40 34.450 19.549 26.227 1.00 0.00 C ATOM 643 C LEU A 40 34.476 20.070 24.794 1.00 0.00 C ATOM 644 O LEU A 40 35.541 20.201 24.192 1.00 0.00 O ATOM 645 CB LEU A 40 34.131 18.051 26.221 1.00 0.00 C ATOM 646 CG LEU A 40 34.348 17.454 27.621 1.00 0.00 C ATOM 647 CD1 LEU A 40 33.822 16.015 27.636 1.00 0.00 C ATOM 648 CD2 LEU A 40 35.847 17.462 27.987 1.00 0.00 C ATOM 0 H LEU A 40 32.689 19.693 27.363 1.00 0.00 H new ATOM 0 HA LEU A 40 35.428 19.709 26.680 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.099 17.893 25.907 1.00 0.00 H new ATOM 0 HB3 LEU A 40 34.766 17.540 25.498 1.00 0.00 H new ATOM 0 HG LEU A 40 33.811 18.056 28.353 1.00 0.00 H new ATOM 0 HD11 LEU A 40 33.972 15.583 28.626 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.759 16.014 27.397 1.00 0.00 H new ATOM 0 HD13 LEU A 40 34.361 15.423 26.896 1.00 0.00 H new ATOM 0 HD21 LEU A 40 35.981 17.036 28.981 1.00 0.00 H new ATOM 0 HD22 LEU A 40 36.402 16.869 27.260 1.00 0.00 H new ATOM 0 HD23 LEU A 40 36.218 18.487 27.979 1.00 0.00 H new ATOM 660 N GLU A 41 33.298 20.361 24.253 1.00 0.00 N ATOM 661 CA GLU A 41 33.198 20.863 22.887 1.00 0.00 C ATOM 662 C GLU A 41 33.634 22.338 22.833 1.00 0.00 C ATOM 663 O GLU A 41 33.741 22.986 23.874 1.00 0.00 O ATOM 664 CB GLU A 41 31.758 20.729 22.388 1.00 0.00 C ATOM 665 CG GLU A 41 31.404 19.247 22.243 1.00 0.00 C ATOM 666 CD GLU A 41 29.944 19.097 21.827 1.00 0.00 C ATOM 667 OE1 GLU A 41 29.244 20.095 21.826 1.00 0.00 O ATOM 668 OE2 GLU A 41 29.549 17.985 21.516 1.00 0.00 O1- ATOM 0 H GLU A 41 32.405 20.259 24.735 1.00 0.00 H new ATOM 0 HA GLU A 41 33.855 20.276 22.246 1.00 0.00 H new ATOM 0 HB2 GLU A 41 31.074 21.211 23.086 1.00 0.00 H new ATOM 0 HB3 GLU A 41 31.645 21.236 21.430 1.00 0.00 H new ATOM 0 HG2 GLU A 41 32.052 18.781 21.501 1.00 0.00 H new ATOM 0 HG3 GLU A 41 31.577 18.729 23.187 1.00 0.00 H new