USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 314 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 42 THR OG1 : rot 180:sc= -0.0416 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 32 ASN : amide:sc= -0.0904 X(o=-0.09,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.0836 X(o=-0.084,f=-0.57) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 21.152 5.878 14.386 1.00 0.00 N ATOM 153 CA LYS A 8 21.177 7.098 13.584 1.00 0.00 C ATOM 154 C LYS A 8 22.068 6.933 12.355 1.00 0.00 C ATOM 155 O LYS A 8 21.689 7.312 11.247 1.00 0.00 O ATOM 156 CB LYS A 8 21.652 8.286 14.426 1.00 0.00 C ATOM 157 CG LYS A 8 22.915 8.014 15.229 1.00 0.00 C ATOM 158 CD LYS A 8 24.146 8.587 14.546 1.00 0.00 C ATOM 159 CE LYS A 8 25.426 8.074 15.183 1.00 0.00 C ATOM 160 NZ LYS A 8 26.574 8.992 14.939 1.00 0.00 N ATOM 0 HA LYS A 8 20.160 7.293 13.243 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.829 9.136 13.767 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.854 8.574 15.111 1.00 0.00 H new ATOM 0 HG2 LYS A 8 22.815 8.448 16.224 1.00 0.00 H new ATOM 0 HG3 LYS A 8 23.039 6.939 15.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 24.133 8.322 13.489 1.00 0.00 H new ATOM 0 HD3 LYS A 8 24.121 9.675 14.602 1.00 0.00 H new ATOM 0 HE2 LYS A 8 25.276 7.957 16.256 1.00 0.00 H new ATOM 0 HE3 LYS A 8 25.660 7.087 14.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 27.428 8.607 15.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 26.734 9.084 13.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 26.362 9.927 15.341 1.00 0.00 H new ATOM 174 N ARG A 9 23.254 6.366 12.556 1.00 0.00 N ATOM 175 CA ARG A 9 24.194 6.153 11.461 1.00 0.00 C ATOM 176 C ARG A 9 23.738 5.009 10.560 1.00 0.00 C ATOM 177 O ARG A 9 24.198 4.881 9.425 1.00 0.00 O ATOM 178 CB ARG A 9 25.593 5.863 12.010 1.00 0.00 C ATOM 179 CG ARG A 9 26.685 6.705 11.369 1.00 0.00 C ATOM 180 CD ARG A 9 27.600 5.864 10.495 1.00 0.00 C ATOM 181 NE ARG A 9 28.487 6.689 9.679 1.00 0.00 N ATOM 182 CZ ARG A 9 29.603 6.241 9.108 1.00 0.00 C ATOM 183 NH1 ARG A 9 29.973 4.975 9.262 1.00 0.00 N ATOM 184 NH2 ARG A 9 30.352 7.059 8.382 1.00 0.00 N ATOM 0 H ARG A 9 23.586 6.046 13.466 1.00 0.00 H new ATOM 0 HA ARG A 9 24.228 7.065 10.865 1.00 0.00 H new ATOM 0 HB2 ARG A 9 25.595 6.038 13.086 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.823 4.808 11.858 1.00 0.00 H new ATOM 0 HG2 ARG A 9 26.232 7.494 10.769 1.00 0.00 H new ATOM 0 HG3 ARG A 9 27.272 7.194 12.147 1.00 0.00 H new ATOM 0 HD2 ARG A 9 28.196 5.204 11.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 26.998 5.228 9.846 1.00 0.00 H new ATOM 0 HE ARG A 9 28.236 7.668 9.538 1.00 0.00 H new ATOM 0 HH11 ARG A 9 29.401 4.341 9.820 1.00 0.00 H new ATOM 0 HH12 ARG A 9 30.829 4.637 8.822 1.00 0.00 H new ATOM 0 HH21 ARG A 9 30.073 8.033 8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 9 31.207 6.715 7.945 1.00 0.00 H new ATOM 198 N THR A 10 22.831 4.184 11.068 1.00 0.00 N ATOM 199 CA THR A 10 22.318 3.058 10.303 1.00 0.00 C ATOM 200 C THR A 10 21.154 3.481 9.412 1.00 0.00 C ATOM 201 O THR A 10 20.829 2.799 8.441 1.00 0.00 O ATOM 202 CB THR A 10 21.866 1.945 11.233 1.00 0.00 C ATOM 203 OG1 THR A 10 22.918 1.544 12.093 1.00 0.00 O ATOM 204 CG2 THR A 10 21.386 0.726 10.486 1.00 0.00 C ATOM 0 H THR A 10 22.437 4.274 12.005 1.00 0.00 H new ATOM 0 HA THR A 10 23.127 2.694 9.670 1.00 0.00 H new ATOM 0 HB THR A 10 21.037 2.357 11.808 1.00 0.00 H new ATOM 0 HG1 THR A 10 22.603 0.828 12.683 1.00 0.00 H new ATOM 0 HG21 THR A 10 21.075 -0.038 11.198 1.00 0.00 H new ATOM 0 HG22 THR A 10 20.541 0.997 9.852 1.00 0.00 H new ATOM 0 HG23 THR A 10 22.194 0.337 9.867 1.00 0.00 H new ATOM 212 N LEU A 11 20.535 4.616 9.737 1.00 0.00 N ATOM 213 CA LEU A 11 19.418 5.126 8.947 1.00 0.00 C ATOM 214 C LEU A 11 19.826 5.309 7.484 1.00 0.00 C ATOM 215 O LEU A 11 18.986 5.562 6.621 1.00 0.00 O ATOM 216 CB LEU A 11 18.927 6.457 9.522 1.00 0.00 C ATOM 217 CG LEU A 11 17.717 6.354 10.453 1.00 0.00 C ATOM 218 CD1 LEU A 11 18.040 5.471 11.649 1.00 0.00 C ATOM 219 CD2 LEU A 11 17.280 7.737 10.912 1.00 0.00 C ATOM 0 H LEU A 11 20.787 5.196 10.537 1.00 0.00 H new ATOM 0 HA LEU A 11 18.608 4.397 8.992 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.747 6.924 10.067 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.675 7.121 8.695 1.00 0.00 H new ATOM 0 HG LEU A 11 16.894 5.899 9.902 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.169 5.408 12.301 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.306 4.472 11.303 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.877 5.899 12.202 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.418 7.645 11.573 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.099 8.218 11.447 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.009 8.340 10.045 1.00 0.00 H new ATOM 231 N ARG A 12 21.123 5.174 7.218 1.00 0.00 N ATOM 232 CA ARG A 12 21.658 5.313 5.876 1.00 0.00 C ATOM 233 C ARG A 12 21.601 3.987 5.114 1.00 0.00 C ATOM 234 O ARG A 12 21.832 3.949 3.906 1.00 0.00 O ATOM 235 CB ARG A 12 23.102 5.805 5.958 1.00 0.00 C ATOM 236 CG ARG A 12 23.264 7.277 5.612 1.00 0.00 C ATOM 237 CD ARG A 12 24.530 7.527 4.805 1.00 0.00 C ATOM 238 NE ARG A 12 24.281 8.381 3.647 1.00 0.00 N ATOM 239 CZ ARG A 12 23.922 9.660 3.732 1.00 0.00 C ATOM 240 NH1 ARG A 12 23.770 10.236 4.918 1.00 0.00 N ATOM 241 NH2 ARG A 12 23.715 10.366 2.628 1.00 0.00 N ATOM 0 H ARG A 12 21.826 4.966 7.927 1.00 0.00 H new ATOM 0 HA ARG A 12 21.049 6.036 5.333 1.00 0.00 H new ATOM 0 HB2 ARG A 12 23.479 5.634 6.966 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.718 5.212 5.283 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.397 7.615 5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 12 23.294 7.866 6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 12 25.281 7.992 5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 12 24.941 6.574 4.471 1.00 0.00 H new ATOM 0 HE ARG A 12 24.388 7.973 2.718 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.928 9.698 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 12 23.495 11.216 4.977 1.00 0.00 H new ATOM 0 HH21 ARG A 12 23.831 9.929 1.714 1.00 0.00 H new ATOM 0 HH22 ARG A 12 23.440 11.346 2.693 1.00 0.00 H new ATOM 255 N ARG A 13 21.299 2.903 5.826 1.00 0.00 N ATOM 256 CA ARG A 13 21.224 1.584 5.208 1.00 0.00 C ATOM 257 C ARG A 13 19.954 1.432 4.374 1.00 0.00 C ATOM 258 O ARG A 13 19.980 0.843 3.295 1.00 0.00 O ATOM 259 CB ARG A 13 21.288 0.490 6.280 1.00 0.00 C ATOM 260 CG ARG A 13 20.037 0.390 7.140 1.00 0.00 C ATOM 261 CD ARG A 13 19.055 -0.631 6.586 1.00 0.00 C ATOM 262 NE ARG A 13 19.631 -1.973 6.536 1.00 0.00 N ATOM 263 CZ ARG A 13 18.916 -3.080 6.349 1.00 0.00 C ATOM 264 NH1 ARG A 13 17.599 -3.009 6.196 1.00 0.00 N ATOM 265 NH2 ARG A 13 19.518 -4.260 6.314 1.00 0.00 N ATOM 0 H ARG A 13 21.103 2.913 6.827 1.00 0.00 H new ATOM 0 HA ARG A 13 22.079 1.478 4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.460 -0.470 5.794 1.00 0.00 H new ATOM 0 HB3 ARG A 13 22.146 0.678 6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.315 0.113 8.157 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.555 1.366 7.196 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.158 -0.644 7.205 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.747 -0.331 5.584 1.00 0.00 H new ATOM 0 HE ARG A 13 20.640 -2.067 6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.131 -2.103 6.221 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.056 -3.860 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.530 -4.320 6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.970 -5.108 6.171 1.00 0.00 H new ATOM 279 N LEU A 14 18.845 1.963 4.881 1.00 0.00 N ATOM 280 CA LEU A 14 17.569 1.879 4.179 1.00 0.00 C ATOM 281 C LEU A 14 17.578 2.740 2.921 1.00 0.00 C ATOM 282 O LEU A 14 17.270 2.265 1.828 1.00 0.00 O ATOM 283 CB LEU A 14 16.427 2.317 5.099 1.00 0.00 C ATOM 284 CG LEU A 14 16.009 1.287 6.150 1.00 0.00 C ATOM 285 CD1 LEU A 14 15.224 1.953 7.268 1.00 0.00 C ATOM 286 CD2 LEU A 14 15.190 0.176 5.510 1.00 0.00 C ATOM 0 H LEU A 14 18.804 2.455 5.774 1.00 0.00 H new ATOM 0 HA LEU A 14 17.415 0.841 3.885 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.723 3.234 5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.559 2.560 4.485 1.00 0.00 H new ATOM 0 HG LEU A 14 16.910 0.848 6.579 1.00 0.00 H new ATOM 0 HD11 LEU A 14 14.935 1.204 8.006 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.843 2.713 7.745 1.00 0.00 H new ATOM 0 HD13 LEU A 14 14.329 2.420 6.856 1.00 0.00 H new ATOM 0 HD21 LEU A 14 14.901 -0.548 6.272 1.00 0.00 H new ATOM 0 HD22 LEU A 14 14.295 0.600 5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.786 -0.321 4.745 1.00 0.00 H new ATOM 298 N LEU A 15 17.931 4.010 3.084 1.00 0.00 N ATOM 299 CA LEU A 15 17.979 4.942 1.962 1.00 0.00 C ATOM 300 C LEU A 15 18.927 4.441 0.877 1.00 0.00 C ATOM 301 O LEU A 15 18.646 4.568 -0.314 1.00 0.00 O ATOM 302 CB LEU A 15 18.425 6.325 2.440 1.00 0.00 C ATOM 303 CG LEU A 15 17.648 6.879 3.634 1.00 0.00 C ATOM 304 CD1 LEU A 15 18.467 7.933 4.362 1.00 0.00 C ATOM 305 CD2 LEU A 15 16.316 7.456 3.180 1.00 0.00 C ATOM 0 H LEU A 15 18.188 4.419 3.982 1.00 0.00 H new ATOM 0 HA LEU A 15 16.976 5.014 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.482 6.278 2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.334 7.026 1.610 1.00 0.00 H new ATOM 0 HG LEU A 15 17.451 6.061 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.897 8.316 5.209 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.396 7.489 4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.696 8.751 3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.776 7.846 4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.492 8.262 2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 15 15.724 6.674 2.704 1.00 0.00 H new ATOM 317 N GLN A 16 20.052 3.878 1.302 1.00 0.00 N ATOM 318 CA GLN A 16 21.049 3.364 0.372 1.00 0.00 C ATOM 319 C GLN A 16 20.685 1.964 -0.120 1.00 0.00 C ATOM 320 O GLN A 16 21.148 1.532 -1.176 1.00 0.00 O ATOM 321 CB GLN A 16 22.422 3.336 1.042 1.00 0.00 C ATOM 322 CG GLN A 16 23.017 4.716 1.265 1.00 0.00 C ATOM 323 CD GLN A 16 24.435 4.661 1.799 1.00 0.00 C ATOM 324 OE1 GLN A 16 24.778 3.784 2.592 1.00 0.00 O ATOM 325 NE2 GLN A 16 25.267 5.601 1.367 1.00 0.00 N ATOM 0 H GLN A 16 20.296 3.766 2.286 1.00 0.00 H new ATOM 0 HA GLN A 16 21.076 4.029 -0.491 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.339 2.826 2.002 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.105 2.750 0.428 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.008 5.268 0.325 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.390 5.269 1.965 1.00 0.00 H new ATOM 0 HE21 GLN A 16 24.940 6.309 0.709 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.234 5.615 1.693 1.00 0.00 H new ATOM 334 N GLU A 17 19.855 1.260 0.645 1.00 0.00 N ATOM 335 CA GLU A 17 19.440 -0.089 0.271 1.00 0.00 C ATOM 336 C GLU A 17 18.509 -0.052 -0.937 1.00 0.00 C ATOM 337 O GLU A 17 18.620 -0.878 -1.844 1.00 0.00 O ATOM 338 CB GLU A 17 18.745 -0.781 1.447 1.00 0.00 C ATOM 339 CG GLU A 17 19.671 -1.667 2.265 1.00 0.00 C ATOM 340 CD GLU A 17 19.952 -2.994 1.589 1.00 0.00 C ATOM 341 OE1 GLU A 17 19.027 -3.830 1.512 1.00 0.00 O ATOM 342 OE2 GLU A 17 21.099 -3.200 1.138 1.00 0.00 O ATOM 0 H GLU A 17 19.459 1.598 1.522 1.00 0.00 H new ATOM 0 HA GLU A 17 20.332 -0.657 0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 17 18.311 -0.023 2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 17 17.920 -1.384 1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.612 -1.144 2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 17 19.225 -1.848 3.243 1.00 0.00 H new ATOM 349 N ARG A 18 17.589 0.909 -0.940 1.00 0.00 N ATOM 350 CA ARG A 18 16.633 1.057 -2.032 1.00 0.00 C ATOM 351 C ARG A 18 17.326 1.024 -3.391 1.00 0.00 C ATOM 352 O ARG A 18 16.878 0.341 -4.311 1.00 0.00 O ATOM 353 CB ARG A 18 15.863 2.370 -1.874 1.00 0.00 C ATOM 354 CG ARG A 18 15.274 2.564 -0.486 1.00 0.00 C ATOM 355 CD ARG A 18 13.829 3.033 -0.552 1.00 0.00 C ATOM 356 NE ARG A 18 12.944 2.004 -1.094 1.00 0.00 N ATOM 357 CZ ARG A 18 12.500 0.963 -0.392 1.00 0.00 C ATOM 358 NH1 ARG A 18 12.855 0.809 0.877 1.00 0.00 N ATOM 359 NH2 ARG A 18 11.698 0.073 -0.962 1.00 0.00 N ATOM 0 H ARG A 18 17.486 1.599 -0.196 1.00 0.00 H new ATOM 0 HA ARG A 18 15.940 0.217 -1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.530 3.203 -2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 18 15.059 2.401 -2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.328 1.626 0.067 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.869 3.293 0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.492 3.312 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.766 3.928 -1.171 1.00 0.00 H new ATOM 0 HE ARG A 18 12.649 2.088 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.471 1.490 1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.512 0.010 1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.422 0.186 -1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.358 -0.725 -0.425 1.00 0.00 H new ATOM 556 N ASN A 32 5.084 10.818 -0.178 1.00 0.00 N ATOM 557 CA ASN A 32 4.332 11.912 -0.793 1.00 0.00 C ATOM 558 C ASN A 32 3.350 11.401 -1.846 1.00 0.00 C ATOM 559 O ASN A 32 2.156 11.691 -1.783 1.00 0.00 O ATOM 560 CB ASN A 32 5.294 12.919 -1.427 1.00 0.00 C ATOM 561 CG ASN A 32 4.574 14.129 -1.990 1.00 0.00 C ATOM 562 OD1 ASN A 32 4.736 14.473 -3.161 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.773 14.784 -1.157 1.00 0.00 N ATOM 0 HA ASN A 32 3.756 12.400 -0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.018 13.245 -0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.855 12.430 -2.223 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.263 15.606 -1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.668 14.465 -0.194 1.00 0.00 H new ATOM 570 N GLN A 33 3.856 10.644 -2.813 1.00 0.00 N ATOM 571 CA GLN A 33 3.011 10.104 -3.871 1.00 0.00 C ATOM 572 C GLN A 33 1.937 9.190 -3.297 1.00 0.00 C ATOM 573 O GLN A 33 0.865 9.034 -3.882 1.00 0.00 O ATOM 574 CB GLN A 33 3.847 9.354 -4.905 1.00 0.00 C ATOM 575 CG GLN A 33 4.459 8.063 -4.382 1.00 0.00 C ATOM 576 CD GLN A 33 4.231 6.890 -5.315 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.159 7.054 -6.533 1.00 0.00 O ATOM 578 NE2 GLN A 33 4.114 5.696 -4.745 1.00 0.00 N ATOM 0 H GLN A 33 4.842 10.391 -2.886 1.00 0.00 H new ATOM 0 HA GLN A 33 2.520 10.942 -4.366 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.221 9.125 -5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.646 10.008 -5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.530 8.205 -4.238 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.034 7.833 -3.405 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.180 5.606 -3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.958 4.869 -5.321 1.00 0.00 H new ATOM 587 N ALA A 34 2.215 8.610 -2.136 1.00 0.00 N ATOM 588 CA ALA A 34 1.252 7.744 -1.480 1.00 0.00 C ATOM 589 C ALA A 34 0.060 8.578 -1.045 1.00 0.00 C ATOM 590 O ALA A 34 -1.062 8.366 -1.497 1.00 0.00 O ATOM 591 CB ALA A 34 1.886 7.044 -0.287 1.00 0.00 C ATOM 0 H ALA A 34 3.095 8.725 -1.634 1.00 0.00 H new ATOM 0 HA ALA A 34 0.920 6.973 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.148 6.400 0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.729 6.442 -0.625 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.235 7.789 0.428 1.00 0.00 H new ATOM 597 N LEU A 35 0.327 9.564 -0.201 1.00 0.00 N ATOM 598 CA LEU A 35 -0.715 10.466 0.259 1.00 0.00 C ATOM 599 C LEU A 35 -1.279 11.233 -0.932 1.00 0.00 C ATOM 600 O LEU A 35 -2.460 11.576 -0.964 1.00 0.00 O ATOM 601 CB LEU A 35 -0.161 11.442 1.299 1.00 0.00 C ATOM 602 CG LEU A 35 0.726 10.811 2.376 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.964 11.660 2.616 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.055 10.626 3.668 1.00 0.00 C ATOM 0 H LEU A 35 1.254 9.758 0.177 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.509 9.884 0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.413 12.211 0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.998 11.942 1.787 1.00 0.00 H new ATOM 0 HG LEU A 35 1.048 9.830 2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.581 11.195 3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.535 11.740 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.665 12.655 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.591 10.176 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.407 11.595 4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.909 9.974 3.487 1.00 0.00 H new ATOM 616 N LEU A 36 -0.410 11.498 -1.909 1.00 0.00 N ATOM 617 CA LEU A 36 -0.797 12.227 -3.109 1.00 0.00 C ATOM 618 C LEU A 36 -1.958 11.543 -3.830 1.00 0.00 C ATOM 619 O LEU A 36 -2.884 12.204 -4.289 1.00 0.00 O ATOM 620 CB LEU A 36 0.399 12.388 -4.055 1.00 0.00 C ATOM 621 CG LEU A 36 0.077 13.059 -5.394 1.00 0.00 C ATOM 622 CD1 LEU A 36 0.996 14.247 -5.635 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.191 12.057 -6.534 1.00 0.00 C ATOM 0 H LEU A 36 0.570 11.215 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.133 13.216 -2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.168 12.971 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.823 11.403 -4.251 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.950 13.423 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.750 14.709 -6.591 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.865 14.976 -4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.032 13.908 -5.651 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.041 12.551 -7.477 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.206 11.662 -6.571 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.510 11.239 -6.371 1.00 0.00 H new ATOM 635 N ARG A 37 -1.904 10.223 -3.970 1.00 0.00 N ATOM 636 CA ARG A 37 -2.965 9.509 -4.668 1.00 0.00 C ATOM 637 C ARG A 37 -3.876 8.735 -3.722 1.00 0.00 C ATOM 638 O ARG A 37 -4.925 8.267 -4.141 1.00 0.00 O ATOM 639 CB ARG A 37 -2.367 8.559 -5.706 1.00 0.00 C ATOM 640 CG ARG A 37 -3.393 7.986 -6.671 1.00 0.00 C ATOM 641 CD ARG A 37 -2.727 7.290 -7.847 1.00 0.00 C ATOM 642 NE ARG A 37 -2.839 8.069 -9.078 1.00 0.00 N ATOM 643 CZ ARG A 37 -3.991 8.307 -9.704 1.00 0.00 C ATOM 644 NH1 ARG A 37 -5.128 7.826 -9.218 1.00 0.00 N ATOM 645 NH2 ARG A 37 -4.004 9.026 -10.817 1.00 0.00 N ATOM 0 H ARG A 37 -1.150 9.634 -3.616 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.579 10.261 -5.163 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.603 9.090 -6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.868 7.739 -5.190 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.034 7.279 -6.144 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.036 8.787 -7.038 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.675 7.121 -7.620 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.183 6.311 -7.995 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.985 8.453 -9.482 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.123 7.272 -8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.007 8.011 -9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.132 9.397 -11.195 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.886 9.208 -11.296 1.00 0.00 H new ATOM 659 N ILE A 38 -3.497 8.598 -2.455 1.00 0.00 N ATOM 660 CA ILE A 38 -4.329 7.861 -1.503 1.00 0.00 C ATOM 661 C ILE A 38 -5.537 8.680 -1.051 1.00 0.00 C ATOM 662 O ILE A 38 -6.671 8.218 -1.125 1.00 0.00 O ATOM 663 CB ILE A 38 -3.515 7.418 -0.270 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.518 6.329 -0.674 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.433 6.930 0.850 1.00 0.00 C ATOM 666 CD1 ILE A 38 -3.093 4.926 -0.667 1.00 0.00 C ATOM 0 H ILE A 38 -2.635 8.979 -2.066 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.689 6.975 -2.027 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.964 8.277 0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.141 6.550 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.665 6.363 0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.832 6.624 1.706 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.104 7.736 1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.019 6.081 0.497 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.322 4.215 -0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.444 4.682 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.927 4.871 -1.367 1.00 0.00 H new ATOM 678 N LEU A 39 -5.291 9.897 -0.593 1.00 0.00 N ATOM 679 CA LEU A 39 -6.371 10.764 -0.141 1.00 0.00 C ATOM 680 C LEU A 39 -7.184 11.283 -1.324 1.00 0.00 C ATOM 681 O LEU A 39 -8.257 11.852 -1.145 1.00 0.00 O ATOM 682 CB LEU A 39 -5.811 11.938 0.665 1.00 0.00 C ATOM 683 CG LEU A 39 -5.997 11.830 2.180 1.00 0.00 C ATOM 684 CD1 LEU A 39 -4.998 10.848 2.772 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.856 13.196 2.833 1.00 0.00 C ATOM 0 H LEU A 39 -4.359 10.306 -0.524 1.00 0.00 H new ATOM 0 HA LEU A 39 -7.030 10.177 0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.746 12.031 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.287 12.856 0.320 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.002 11.457 2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.145 10.784 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.147 9.864 2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.984 11.190 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.991 13.100 3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.864 13.597 2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.612 13.871 2.431 1.00 0.00 H new ATOM 697 N LYS A 40 -6.642 11.113 -2.526 1.00 0.00 N ATOM 698 CA LYS A 40 -7.294 11.588 -3.741 1.00 0.00 C ATOM 699 C LYS A 40 -8.044 10.473 -4.454 1.00 0.00 C ATOM 700 O LYS A 40 -9.119 10.692 -5.014 1.00 0.00 O ATOM 701 CB LYS A 40 -6.258 12.200 -4.681 1.00 0.00 C ATOM 702 CG LYS A 40 -5.743 13.554 -4.223 1.00 0.00 C ATOM 703 CD LYS A 40 -5.238 13.514 -2.785 1.00 0.00 C ATOM 704 CE LYS A 40 -3.781 13.916 -2.691 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.569 15.044 -1.743 1.00 0.00 N ATOM 0 H LYS A 40 -5.748 10.647 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.022 12.346 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.416 11.514 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.697 12.305 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.937 13.878 -4.882 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.540 14.293 -4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.840 14.182 -2.169 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.365 12.509 -2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.189 13.058 -2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.420 14.201 -3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.558 15.285 -1.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.112 15.872 -2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.889 14.764 -0.794 1.00 0.00 H new ATOM 719 N GLU A 41 -7.466 9.282 -4.442 1.00 0.00 N ATOM 720 CA GLU A 41 -8.073 8.135 -5.101 1.00 0.00 C ATOM 721 C GLU A 41 -8.968 7.365 -4.142 1.00 0.00 C ATOM 722 O GLU A 41 -9.828 6.591 -4.561 1.00 0.00 O ATOM 723 CB GLU A 41 -6.973 7.237 -5.664 1.00 0.00 C ATOM 724 CG GLU A 41 -6.346 6.321 -4.627 1.00 0.00 C ATOM 725 CD GLU A 41 -6.960 4.934 -4.614 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.869 4.679 -5.432 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.533 4.104 -3.785 1.00 0.00 O ATOM 0 H GLU A 41 -6.577 9.084 -3.983 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.702 8.486 -5.920 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.387 6.630 -6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.195 7.861 -6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.277 6.237 -4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.455 6.770 -3.640 1.00 0.00 H new ATOM 734 N THR A 42 -8.770 7.604 -2.859 1.00 0.00 N ATOM 735 CA THR A 42 -9.557 6.966 -1.826 1.00 0.00 C ATOM 736 C THR A 42 -10.255 8.035 -0.995 1.00 0.00 C ATOM 737 O THR A 42 -10.819 7.758 0.063 1.00 0.00 O ATOM 738 CB THR A 42 -8.651 6.091 -0.956 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.129 5.012 -1.710 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.343 5.507 0.254 1.00 0.00 C ATOM 0 H THR A 42 -8.060 8.245 -2.506 1.00 0.00 H new ATOM 0 HA THR A 42 -10.317 6.326 -2.274 1.00 0.00 H new ATOM 0 HB THR A 42 -7.863 6.759 -0.609 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.551 4.464 -1.139 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.636 4.900 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.715 6.314 0.885 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.178 4.885 -0.069 1.00 0.00 H new ATOM 748 N GLU A 43 -10.211 9.268 -1.500 1.00 0.00 N ATOM 749 CA GLU A 43 -10.828 10.404 -0.836 1.00 0.00 C ATOM 750 C GLU A 43 -12.232 10.064 -0.347 1.00 0.00 C ATOM 751 O GLU A 43 -12.537 10.216 0.836 1.00 0.00 O ATOM 752 CB GLU A 43 -10.853 11.611 -1.786 1.00 0.00 C ATOM 753 CG GLU A 43 -11.918 11.547 -2.868 1.00 0.00 C ATOM 754 CD GLU A 43 -11.819 12.697 -3.852 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.777 13.385 -3.860 1.00 0.00 O ATOM 756 OE2 GLU A 43 -12.784 12.910 -4.616 1.00 0.00 O ATOM 0 H GLU A 43 -9.747 9.501 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.233 10.658 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.006 12.516 -1.198 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.876 11.702 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.827 10.604 -3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.904 11.555 -2.403 1.00 0.00 H new ATOM 763 N PHE A 44 -13.086 9.605 -1.256 1.00 0.00 N ATOM 764 CA PHE A 44 -14.453 9.252 -0.902 1.00 0.00 C ATOM 765 C PHE A 44 -14.578 7.762 -0.603 1.00 0.00 C ATOM 766 O PHE A 44 -15.491 7.337 0.105 1.00 0.00 O ATOM 767 CB PHE A 44 -15.411 9.639 -2.032 1.00 0.00 C ATOM 768 CG PHE A 44 -16.194 10.891 -1.754 1.00 0.00 C ATOM 769 CD1 PHE A 44 -17.411 10.832 -1.093 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.712 12.128 -2.152 1.00 0.00 C ATOM 771 CE1 PHE A 44 -18.131 11.982 -0.836 1.00 0.00 C ATOM 772 CE2 PHE A 44 -16.429 13.282 -1.899 1.00 0.00 C ATOM 773 CZ PHE A 44 -17.640 13.209 -1.239 1.00 0.00 C ATOM 0 H PHE A 44 -12.855 9.470 -2.240 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.719 9.805 -0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.840 9.774 -2.951 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.106 8.817 -2.206 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.800 9.876 -0.775 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.764 12.191 -2.666 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -19.078 11.922 -0.320 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -16.043 14.239 -2.217 1.00 0.00 H new ATOM 0 HZ PHE A 44 -18.202 14.109 -1.038 1.00 0.00 H new ATOM 783 N LYS A 45 -13.667 6.968 -1.158 1.00 0.00 N ATOM 784 CA LYS A 45 -13.698 5.524 -0.954 1.00 0.00 C ATOM 785 C LYS A 45 -13.612 5.158 0.527 1.00 0.00 C ATOM 786 O LYS A 45 -14.403 4.359 1.022 1.00 0.00 O ATOM 787 CB LYS A 45 -12.557 4.856 -1.723 1.00 0.00 C ATOM 788 CG LYS A 45 -12.619 5.084 -3.224 1.00 0.00 C ATOM 789 CD LYS A 45 -11.920 3.970 -3.986 1.00 0.00 C ATOM 790 CE LYS A 45 -10.407 4.072 -3.863 1.00 0.00 C ATOM 791 NZ LYS A 45 -9.803 2.805 -3.365 1.00 0.00 N ATOM 0 H LYS A 45 -12.903 7.297 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.653 5.160 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.606 5.233 -1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.576 3.784 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.660 5.145 -3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.155 6.040 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.252 3.004 -3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.204 4.014 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.980 4.320 -4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.152 4.887 -3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.771 2.916 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.191 2.581 -2.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.024 2.032 -4.025 1.00 0.00 H new ATOM 805 N LYS A 46 -12.635 5.727 1.227 1.00 0.00 N ATOM 806 CA LYS A 46 -12.440 5.431 2.643 1.00 0.00 C ATOM 807 C LYS A 46 -13.560 5.997 3.519 1.00 0.00 C ATOM 808 O LYS A 46 -14.020 5.332 4.447 1.00 0.00 O ATOM 809 CB LYS A 46 -11.086 5.966 3.121 1.00 0.00 C ATOM 810 CG LYS A 46 -10.842 7.429 2.776 1.00 0.00 C ATOM 811 CD LYS A 46 -10.533 8.256 4.015 1.00 0.00 C ATOM 812 CE LYS A 46 -9.070 8.670 4.059 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.549 8.724 5.452 1.00 0.00 N ATOM 0 H LYS A 46 -11.968 6.394 0.839 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.461 4.346 2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.019 5.842 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.292 5.362 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.013 7.503 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.721 7.836 2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -11.164 9.145 4.027 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.776 7.680 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.476 7.966 3.477 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.955 9.648 3.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.549 9.010 5.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.099 9.415 6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.634 7.785 5.891 1.00 0.00 H new ATOM 827 N ILE A 47 -13.986 7.225 3.241 1.00 0.00 N ATOM 828 CA ILE A 47 -15.034 7.856 4.041 1.00 0.00 C ATOM 829 C ILE A 47 -16.390 7.179 3.858 1.00 0.00 C ATOM 830 O ILE A 47 -17.027 6.791 4.836 1.00 0.00 O ATOM 831 CB ILE A 47 -15.165 9.364 3.744 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.405 9.610 2.255 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.920 10.100 4.212 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.866 9.776 1.896 1.00 0.00 C ATOM 0 H ILE A 47 -13.628 7.799 2.477 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.725 7.732 5.079 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.026 9.747 4.291 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.861 10.504 1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.992 8.777 1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -14.024 11.164 3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.795 9.957 5.285 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -13.047 9.708 3.690 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.960 9.947 0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.413 8.873 2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.279 10.627 2.437 1.00 0.00 H new ATOM 846 N LYS A 48 -16.837 7.037 2.614 1.00 0.00 N ATOM 847 CA LYS A 48 -18.126 6.404 2.343 1.00 0.00 C ATOM 848 C LYS A 48 -18.218 5.055 3.050 1.00 0.00 C ATOM 849 O LYS A 48 -19.285 4.651 3.512 1.00 0.00 O ATOM 850 CB LYS A 48 -18.326 6.223 0.837 1.00 0.00 C ATOM 851 CG LYS A 48 -17.317 5.285 0.196 1.00 0.00 C ATOM 852 CD LYS A 48 -17.871 3.877 0.063 1.00 0.00 C ATOM 853 CE LYS A 48 -18.974 3.810 -0.981 1.00 0.00 C ATOM 854 NZ LYS A 48 -18.936 2.536 -1.752 1.00 0.00 N ATOM 0 H LYS A 48 -16.332 7.348 1.784 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.914 7.053 2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.331 5.841 0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.263 7.197 0.351 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.042 5.663 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.407 5.264 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.068 3.193 -0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.259 3.545 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -19.943 3.909 -0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.876 4.652 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -19.704 2.531 -2.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -18.022 2.453 -2.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -19.055 1.733 -1.102 1.00 0.00 H new ATOM 868 N VAL A 49 -17.086 4.367 3.127 1.00 0.00 N ATOM 869 CA VAL A 49 -17.015 3.062 3.774 1.00 0.00 C ATOM 870 C VAL A 49 -16.871 3.196 5.289 1.00 0.00 C ATOM 871 O VAL A 49 -17.355 2.350 6.042 1.00 0.00 O ATOM 872 CB VAL A 49 -15.835 2.233 3.221 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.596 0.986 4.063 1.00 0.00 C ATOM 874 CG2 VAL A 49 -16.088 1.858 1.767 1.00 0.00 C ATOM 0 H VAL A 49 -16.198 4.694 2.746 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.950 2.547 3.555 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.936 2.847 3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.760 0.423 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.366 1.278 5.088 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.491 0.364 4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -15.248 1.274 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -17.001 1.267 1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -16.196 2.764 1.171 1.00 0.00 H new ATOM 884 N LEU A 50 -16.206 4.256 5.732 1.00 0.00 N ATOM 885 CA LEU A 50 -16.006 4.484 7.160 1.00 0.00 C ATOM 886 C LEU A 50 -17.260 5.072 7.795 1.00 0.00 C ATOM 887 O LEU A 50 -17.542 4.837 8.970 1.00 0.00 O ATOM 888 CB LEU A 50 -14.812 5.412 7.388 1.00 0.00 C ATOM 889 CG LEU A 50 -13.453 4.796 7.059 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.468 5.872 6.629 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.915 4.024 8.254 1.00 0.00 C ATOM 0 H LEU A 50 -15.797 4.969 5.127 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.800 3.524 7.633 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.945 6.309 6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.809 5.729 8.431 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.582 4.100 6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.506 5.414 6.399 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.849 6.381 5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.342 6.594 7.436 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.947 3.592 8.002 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.802 4.699 9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.611 3.227 8.515 1.00 0.00 H new ATOM 903 N GLY A 51 -18.016 5.828 7.007 1.00 0.00 N ATOM 904 CA GLY A 51 -19.237 6.426 7.504 1.00 0.00 C ATOM 905 C GLY A 51 -20.466 5.665 7.051 1.00 0.00 C ATOM 906 O GLY A 51 -21.557 6.228 6.956 1.00 0.00 O ATOM 0 H GLY A 51 -17.803 6.037 6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.209 6.455 8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.302 7.458 7.159 1.00 0.00 H new ATOM 910 N SER A 52 -20.283 4.380 6.768 1.00 0.00 N ATOM 911 CA SER A 52 -21.377 3.531 6.319 1.00 0.00 C ATOM 912 C SER A 52 -22.343 3.241 7.463 1.00 0.00 C ATOM 913 O SER A 52 -23.562 3.285 7.286 1.00 0.00 O ATOM 914 CB SER A 52 -20.833 2.219 5.752 1.00 0.00 C ATOM 915 OG SER A 52 -21.618 1.771 4.661 1.00 0.00 O ATOM 0 H SER A 52 -19.384 3.904 6.842 1.00 0.00 H new ATOM 0 HA SER A 52 -21.917 4.061 5.535 1.00 0.00 H new ATOM 0 HB2 SER A 52 -19.801 2.359 5.429 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.822 1.459 6.533 1.00 0.00 H new ATOM 0 HG SER A 52 -21.249 0.932 4.315 1.00 0.00 H new