USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 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 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= -0.16 K(o=-0.16,f=-1.8!) USER MOD Single : A 32 ASN : amide:sc= -0.0415 X(o=-0.042,f=-0.063) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -132:sc= -1.42 (180deg=-2.29!) USER MOD Single : A 42 THR OG1 : rot -6:sc= 0.333 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 161:sc= -0.0234 (180deg=-0.483) 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 0.794 25.149 -0.235 1.00 0.00 N ATOM 153 CA LYS A 8 1.220 23.757 -0.083 1.00 0.00 C ATOM 154 C LYS A 8 2.582 23.527 -0.737 1.00 0.00 C ATOM 155 O LYS A 8 3.524 23.087 -0.081 1.00 0.00 O ATOM 156 CB LYS A 8 0.184 22.773 -0.659 1.00 0.00 C ATOM 157 CG LYS A 8 -0.724 23.347 -1.741 1.00 0.00 C ATOM 158 CD LYS A 8 -1.207 22.261 -2.690 1.00 0.00 C ATOM 159 CE LYS A 8 -1.285 22.767 -4.121 1.00 0.00 C ATOM 160 NZ LYS A 8 -0.919 21.710 -5.104 1.00 0.00 N ATOM 0 HA LYS A 8 1.305 23.566 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.713 21.913 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.438 22.405 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.581 23.836 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.186 24.111 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.532 21.407 -2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.189 21.910 -2.373 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.296 23.120 -4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.618 23.621 -4.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.985 22.095 -6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.054 21.391 -4.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.571 20.905 -5.007 1.00 0.00 H new ATOM 174 N ARG A 9 2.685 23.822 -2.030 1.00 0.00 N ATOM 175 CA ARG A 9 3.936 23.639 -2.756 1.00 0.00 C ATOM 176 C ARG A 9 5.053 24.485 -2.157 1.00 0.00 C ATOM 177 O ARG A 9 6.233 24.209 -2.369 1.00 0.00 O ATOM 178 CB ARG A 9 3.750 23.989 -4.233 1.00 0.00 C ATOM 179 CG ARG A 9 3.152 25.369 -4.461 1.00 0.00 C ATOM 180 CD ARG A 9 4.132 26.302 -5.158 1.00 0.00 C ATOM 181 NE ARG A 9 3.600 26.809 -6.421 1.00 0.00 N ATOM 182 CZ ARG A 9 4.351 27.338 -7.384 1.00 0.00 C ATOM 183 NH1 ARG A 9 5.666 27.432 -7.232 1.00 0.00 N ATOM 184 NH2 ARG A 9 3.786 27.774 -8.501 1.00 0.00 N ATOM 0 H ARG A 9 1.918 24.188 -2.595 1.00 0.00 H new ATOM 0 HA ARG A 9 4.220 22.590 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.716 23.933 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.106 23.242 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.247 25.278 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.858 25.800 -3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.366 27.139 -4.501 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.067 25.773 -5.344 1.00 0.00 H new ATOM 0 HE ARG A 9 2.593 26.754 -6.574 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.105 27.098 -6.374 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.237 27.838 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.776 27.704 -8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.362 28.179 -9.239 1.00 0.00 H new ATOM 198 N THR A 10 4.678 25.511 -1.404 1.00 0.00 N ATOM 199 CA THR A 10 5.655 26.384 -0.778 1.00 0.00 C ATOM 200 C THR A 10 6.286 25.708 0.434 1.00 0.00 C ATOM 201 O THR A 10 7.387 26.067 0.848 1.00 0.00 O ATOM 202 CB THR A 10 5.010 27.701 -0.363 1.00 0.00 C ATOM 203 OG1 THR A 10 4.593 28.437 -1.500 1.00 0.00 O ATOM 204 CG2 THR A 10 5.938 28.580 0.440 1.00 0.00 C ATOM 0 H THR A 10 3.706 25.756 -1.214 1.00 0.00 H new ATOM 0 HA THR A 10 6.438 26.591 -1.508 1.00 0.00 H new ATOM 0 HB THR A 10 4.157 27.429 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.180 29.278 -1.212 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.424 29.503 0.707 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.240 28.057 1.348 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.821 28.815 -0.154 1.00 0.00 H new ATOM 212 N LEU A 11 5.595 24.718 0.997 1.00 0.00 N ATOM 213 CA LEU A 11 6.116 23.995 2.153 1.00 0.00 C ATOM 214 C LEU A 11 7.540 23.516 1.884 1.00 0.00 C ATOM 215 O LEU A 11 8.307 23.257 2.813 1.00 0.00 O ATOM 216 CB LEU A 11 5.219 22.802 2.492 1.00 0.00 C ATOM 217 CG LEU A 11 4.072 23.108 3.456 1.00 0.00 C ATOM 218 CD1 LEU A 11 3.211 24.239 2.917 1.00 0.00 C ATOM 219 CD2 LEU A 11 3.232 21.863 3.696 1.00 0.00 C ATOM 0 H LEU A 11 4.681 24.401 0.674 1.00 0.00 H new ATOM 0 HA LEU A 11 6.127 24.676 3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.800 22.407 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.836 22.014 2.924 1.00 0.00 H new ATOM 0 HG LEU A 11 4.497 23.424 4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.400 24.443 3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.820 25.135 2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.795 23.951 1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.420 22.099 4.384 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.816 21.517 2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.857 21.080 4.126 1.00 0.00 H new ATOM 231 N ARG A 12 7.889 23.414 0.604 1.00 0.00 N ATOM 232 CA ARG A 12 9.216 22.984 0.202 1.00 0.00 C ATOM 233 C ARG A 12 10.268 24.018 0.596 1.00 0.00 C ATOM 234 O ARG A 12 11.460 23.719 0.627 1.00 0.00 O ATOM 235 CB ARG A 12 9.249 22.750 -1.309 1.00 0.00 C ATOM 236 CG ARG A 12 9.305 21.282 -1.697 1.00 0.00 C ATOM 237 CD ARG A 12 9.707 21.105 -3.153 1.00 0.00 C ATOM 238 NE ARG A 12 8.556 20.821 -4.008 1.00 0.00 N ATOM 239 CZ ARG A 12 8.557 20.981 -5.329 1.00 0.00 C ATOM 240 NH1 ARG A 12 9.644 21.420 -5.952 1.00 0.00 N ATOM 241 NH2 ARG A 12 7.467 20.700 -6.032 1.00 0.00 N ATOM 0 H ARG A 12 7.263 23.626 -0.173 1.00 0.00 H new ATOM 0 HA ARG A 12 9.447 22.052 0.717 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.364 23.202 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.116 23.261 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.017 20.762 -1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.331 20.823 -1.529 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.205 22.009 -3.504 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.428 20.292 -3.234 1.00 0.00 H new ATOM 0 HE ARG A 12 7.702 20.480 -3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.485 21.637 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.638 21.540 -6.965 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.629 20.361 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.468 20.823 -7.045 1.00 0.00 H new ATOM 255 N ARG A 13 9.821 25.235 0.896 1.00 0.00 N ATOM 256 CA ARG A 13 10.728 26.306 1.287 1.00 0.00 C ATOM 257 C ARG A 13 11.431 25.978 2.601 1.00 0.00 C ATOM 258 O ARG A 13 12.649 26.119 2.716 1.00 0.00 O ATOM 259 CB ARG A 13 9.963 27.625 1.416 1.00 0.00 C ATOM 260 CG ARG A 13 9.961 28.454 0.141 1.00 0.00 C ATOM 261 CD ARG A 13 11.247 29.251 -0.008 1.00 0.00 C ATOM 262 NE ARG A 13 11.066 30.655 0.352 1.00 0.00 N ATOM 263 CZ ARG A 13 11.995 31.592 0.175 1.00 0.00 C ATOM 264 NH1 ARG A 13 13.170 31.279 -0.357 1.00 0.00 N ATOM 265 NH2 ARG A 13 11.748 32.845 0.530 1.00 0.00 N ATOM 0 H ARG A 13 8.837 25.502 0.875 1.00 0.00 H new ATOM 0 HA ARG A 13 11.487 26.407 0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.933 27.412 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.403 28.213 2.221 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.837 27.798 -0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.109 29.134 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.020 28.812 0.622 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.598 29.183 -1.038 1.00 0.00 H new ATOM 0 HE ARG A 13 10.175 30.934 0.763 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.365 30.316 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.878 32.001 -0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.846 33.091 0.939 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.460 33.563 0.395 1.00 0.00 H new ATOM 279 N LEU A 14 10.659 25.540 3.590 1.00 0.00 N ATOM 280 CA LEU A 14 11.212 25.194 4.894 1.00 0.00 C ATOM 281 C LEU A 14 12.151 23.995 4.795 1.00 0.00 C ATOM 282 O LEU A 14 13.231 23.990 5.388 1.00 0.00 O ATOM 283 CB LEU A 14 10.086 24.893 5.886 1.00 0.00 C ATOM 284 CG LEU A 14 9.515 26.114 6.608 1.00 0.00 C ATOM 285 CD1 LEU A 14 8.489 26.818 5.735 1.00 0.00 C ATOM 286 CD2 LEU A 14 8.897 25.705 7.936 1.00 0.00 C ATOM 0 H LEU A 14 9.649 25.416 3.513 1.00 0.00 H new ATOM 0 HA LEU A 14 11.786 26.049 5.251 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.277 24.394 5.353 1.00 0.00 H new ATOM 0 HB3 LEU A 14 10.458 24.190 6.632 1.00 0.00 H new ATOM 0 HG LEU A 14 10.330 26.810 6.807 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.093 27.684 6.265 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.962 27.144 4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.675 26.131 5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.495 26.586 8.437 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.093 24.990 7.759 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.659 25.245 8.566 1.00 0.00 H new ATOM 298 N LEU A 15 11.733 22.979 4.048 1.00 0.00 N ATOM 299 CA LEU A 15 12.536 21.773 3.878 1.00 0.00 C ATOM 300 C LEU A 15 13.767 22.045 3.019 1.00 0.00 C ATOM 301 O LEU A 15 14.899 21.908 3.482 1.00 0.00 O ATOM 302 CB LEU A 15 11.695 20.664 3.244 1.00 0.00 C ATOM 303 CG LEU A 15 10.318 20.454 3.876 1.00 0.00 C ATOM 304 CD1 LEU A 15 9.313 19.999 2.829 1.00 0.00 C ATOM 305 CD2 LEU A 15 10.401 19.447 5.013 1.00 0.00 C ATOM 0 H LEU A 15 10.843 22.966 3.550 1.00 0.00 H new ATOM 0 HA LEU A 15 12.872 21.452 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.562 20.890 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.251 19.728 3.303 1.00 0.00 H new ATOM 0 HG LEU A 15 9.978 21.406 4.285 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.339 19.855 3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.232 20.756 2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.646 19.059 2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.412 19.310 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.763 18.493 4.629 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.088 19.815 5.775 1.00 0.00 H new ATOM 317 N GLN A 16 13.538 22.420 1.762 1.00 0.00 N ATOM 318 CA GLN A 16 14.626 22.704 0.824 1.00 0.00 C ATOM 319 C GLN A 16 15.740 23.520 1.475 1.00 0.00 C ATOM 320 O GLN A 16 16.920 23.288 1.216 1.00 0.00 O ATOM 321 CB GLN A 16 14.092 23.452 -0.396 1.00 0.00 C ATOM 322 CG GLN A 16 13.264 22.586 -1.333 1.00 0.00 C ATOM 323 CD GLN A 16 13.724 22.679 -2.775 1.00 0.00 C ATOM 324 OE1 GLN A 16 14.402 23.631 -3.160 1.00 0.00 O ATOM 325 NE2 GLN A 16 13.356 21.690 -3.580 1.00 0.00 N ATOM 0 H GLN A 16 12.605 22.535 1.367 1.00 0.00 H new ATOM 0 HA GLN A 16 15.045 21.746 0.515 1.00 0.00 H new ATOM 0 HB2 GLN A 16 13.483 24.291 -0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 16 14.932 23.871 -0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 16 13.318 21.548 -1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.218 22.886 -1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.794 20.920 -3.218 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.636 21.700 -4.561 1.00 0.00 H new ATOM 334 N GLU A 17 15.361 24.477 2.318 1.00 0.00 N ATOM 335 CA GLU A 17 16.336 25.326 2.998 1.00 0.00 C ATOM 336 C GLU A 17 17.438 24.485 3.637 1.00 0.00 C ATOM 337 O GLU A 17 18.615 24.842 3.585 1.00 0.00 O ATOM 338 CB GLU A 17 15.646 26.183 4.063 1.00 0.00 C ATOM 339 CG GLU A 17 15.254 27.567 3.570 1.00 0.00 C ATOM 340 CD GLU A 17 16.217 28.643 4.030 1.00 0.00 C ATOM 341 OE1 GLU A 17 17.393 28.607 3.612 1.00 0.00 O ATOM 342 OE2 GLU A 17 15.795 29.524 4.809 1.00 0.00 O ATOM 0 H GLU A 17 14.389 24.684 2.546 1.00 0.00 H new ATOM 0 HA GLU A 17 16.790 25.982 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.753 25.664 4.412 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.311 26.287 4.921 1.00 0.00 H new ATOM 0 HG2 GLU A 17 15.213 27.563 2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.252 27.805 3.926 1.00 0.00 H new ATOM 349 N ARG A 18 17.045 23.368 4.240 1.00 0.00 N ATOM 350 CA ARG A 18 17.993 22.472 4.891 1.00 0.00 C ATOM 351 C ARG A 18 19.046 21.980 3.901 1.00 0.00 C ATOM 352 O ARG A 18 20.220 21.844 4.244 1.00 0.00 O ATOM 353 CB ARG A 18 17.246 21.289 5.519 1.00 0.00 C ATOM 354 CG ARG A 18 17.058 20.099 4.587 1.00 0.00 C ATOM 355 CD ARG A 18 16.231 19.002 5.238 1.00 0.00 C ATOM 356 NE ARG A 18 16.927 17.716 5.237 1.00 0.00 N ATOM 357 CZ ARG A 18 17.867 17.381 6.118 1.00 0.00 C ATOM 358 NH1 ARG A 18 18.226 18.229 7.073 1.00 0.00 N ATOM 359 NH2 ARG A 18 18.450 16.192 6.045 1.00 0.00 N ATOM 0 H ARG A 18 16.074 23.061 4.291 1.00 0.00 H new ATOM 0 HA ARG A 18 18.507 23.022 5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 18 17.790 20.960 6.404 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.267 21.630 5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.569 20.428 3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.032 19.701 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.996 19.286 6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.283 18.901 4.710 1.00 0.00 H new ATOM 0 HE ARG A 18 16.678 17.036 4.519 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.781 19.145 7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 18 18.947 17.965 7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.178 15.535 5.314 1.00 0.00 H new ATOM 0 HH22 ARG A 18 19.170 15.935 6.720 1.00 0.00 H new ATOM 556 N ASN A 32 4.894 11.667 -0.588 1.00 0.00 N ATOM 557 CA ASN A 32 4.003 12.728 -1.052 1.00 0.00 C ATOM 558 C ASN A 32 2.955 12.190 -2.027 1.00 0.00 C ATOM 559 O ASN A 32 1.772 12.507 -1.911 1.00 0.00 O ATOM 560 CB ASN A 32 4.833 13.840 -1.713 1.00 0.00 C ATOM 561 CG ASN A 32 4.052 14.643 -2.740 1.00 0.00 C ATOM 562 OD1 ASN A 32 3.286 15.541 -2.392 1.00 0.00 O ATOM 563 ND2 ASN A 32 4.248 14.319 -4.011 1.00 0.00 N ATOM 0 HA ASN A 32 3.471 13.134 -0.192 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.205 14.514 -0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.704 13.396 -2.195 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.753 14.822 -4.748 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.893 13.567 -4.252 1.00 0.00 H new ATOM 570 N GLN A 33 3.397 11.378 -2.982 1.00 0.00 N ATOM 571 CA GLN A 33 2.491 10.803 -3.970 1.00 0.00 C ATOM 572 C GLN A 33 1.691 9.648 -3.375 1.00 0.00 C ATOM 573 O GLN A 33 0.595 9.339 -3.840 1.00 0.00 O ATOM 574 CB GLN A 33 3.262 10.324 -5.195 1.00 0.00 C ATOM 575 CG GLN A 33 4.424 9.400 -4.866 1.00 0.00 C ATOM 576 CD GLN A 33 5.002 8.731 -6.096 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.561 7.654 -6.497 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.998 9.367 -6.704 1.00 0.00 N ATOM 0 H GLN A 33 4.373 11.104 -3.093 1.00 0.00 H new ATOM 0 HA GLN A 33 1.795 11.585 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.576 9.805 -5.865 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.641 11.191 -5.736 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.207 9.970 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 33 4.089 8.636 -4.165 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.333 10.258 -6.338 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.427 8.964 -7.537 1.00 0.00 H new ATOM 587 N ALA A 34 2.235 9.029 -2.334 1.00 0.00 N ATOM 588 CA ALA A 34 1.559 7.930 -1.665 1.00 0.00 C ATOM 589 C ALA A 34 0.296 8.448 -1.004 1.00 0.00 C ATOM 590 O ALA A 34 -0.802 7.966 -1.273 1.00 0.00 O ATOM 591 CB ALA A 34 2.478 7.282 -0.640 1.00 0.00 C ATOM 0 H ALA A 34 3.143 9.271 -1.937 1.00 0.00 H new ATOM 0 HA ALA A 34 1.292 7.170 -2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.955 6.461 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.367 6.898 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.772 8.022 0.105 1.00 0.00 H new ATOM 597 N LEU A 35 0.454 9.466 -0.165 1.00 0.00 N ATOM 598 CA LEU A 35 -0.689 10.074 0.499 1.00 0.00 C ATOM 599 C LEU A 35 -1.558 10.754 -0.543 1.00 0.00 C ATOM 600 O LEU A 35 -2.777 10.824 -0.406 1.00 0.00 O ATOM 601 CB LEU A 35 -0.262 11.098 1.554 1.00 0.00 C ATOM 602 CG LEU A 35 1.166 10.964 2.048 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.068 11.881 1.241 1.00 0.00 C ATOM 604 CD2 LEU A 35 1.259 11.283 3.533 1.00 0.00 C ATOM 0 H LEU A 35 1.355 9.883 0.069 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.243 9.287 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.393 12.098 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.934 11.016 2.409 1.00 0.00 H new ATOM 0 HG LEU A 35 1.493 9.933 1.912 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.094 11.786 1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.020 11.604 0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.738 12.913 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.293 11.180 3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.923 12.305 3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.628 10.593 4.094 1.00 0.00 H new ATOM 616 N LEU A 36 -0.911 11.257 -1.592 1.00 0.00 N ATOM 617 CA LEU A 36 -1.619 11.931 -2.663 1.00 0.00 C ATOM 618 C LEU A 36 -2.526 10.954 -3.403 1.00 0.00 C ATOM 619 O LEU A 36 -3.723 11.199 -3.523 1.00 0.00 O ATOM 620 CB LEU A 36 -0.640 12.621 -3.625 1.00 0.00 C ATOM 621 CG LEU A 36 -0.544 14.139 -3.463 1.00 0.00 C ATOM 622 CD1 LEU A 36 0.613 14.692 -4.280 1.00 0.00 C ATOM 623 CD2 LEU A 36 -1.852 14.801 -3.873 1.00 0.00 C ATOM 0 H LEU A 36 0.100 11.208 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.246 12.706 -2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.351 12.191 -3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.940 12.397 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.359 14.362 -2.412 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.665 15.773 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.546 14.241 -3.941 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.459 14.459 -5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.767 15.881 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.066 14.569 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.661 14.428 -3.245 1.00 0.00 H new ATOM 635 N ARG A 37 -1.968 9.846 -3.899 1.00 0.00 N ATOM 636 CA ARG A 37 -2.764 8.862 -4.620 1.00 0.00 C ATOM 637 C ARG A 37 -3.813 8.249 -3.722 1.00 0.00 C ATOM 638 O ARG A 37 -4.909 7.927 -4.173 1.00 0.00 O ATOM 639 CB ARG A 37 -1.870 7.771 -5.210 1.00 0.00 C ATOM 640 CG ARG A 37 -2.615 6.792 -6.103 1.00 0.00 C ATOM 641 CD ARG A 37 -1.853 5.484 -6.255 1.00 0.00 C ATOM 642 NE ARG A 37 -2.723 4.322 -6.094 1.00 0.00 N ATOM 643 CZ ARG A 37 -3.128 3.858 -4.915 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.745 4.453 -3.792 1.00 0.00 N ATOM 645 NH2 ARG A 37 -3.920 2.796 -4.857 1.00 0.00 N ATOM 0 H ARG A 37 -0.978 9.614 -3.813 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.271 9.377 -5.436 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.071 8.239 -5.785 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.397 7.221 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.601 6.593 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.771 7.240 -7.085 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.382 5.451 -7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.053 5.443 -5.516 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.038 3.838 -6.935 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.137 5.271 -3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.059 4.092 -2.891 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.219 2.335 -5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.231 2.440 -3.953 1.00 0.00 H new ATOM 659 N ILE A 38 -3.495 8.113 -2.448 1.00 0.00 N ATOM 660 CA ILE A 38 -4.452 7.561 -1.510 1.00 0.00 C ATOM 661 C ILE A 38 -5.502 8.608 -1.174 1.00 0.00 C ATOM 662 O ILE A 38 -6.699 8.365 -1.292 1.00 0.00 O ATOM 663 CB ILE A 38 -3.761 7.074 -0.225 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.657 6.079 -0.583 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.771 6.440 0.720 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.554 5.997 0.449 1.00 0.00 C ATOM 0 H ILE A 38 -2.595 8.373 -2.044 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.931 6.701 -1.978 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.316 7.928 0.285 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.098 5.090 -0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.224 6.360 -1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.262 6.102 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.532 7.174 0.985 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.244 5.589 0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.807 5.271 0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.086 6.975 0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.973 5.685 1.406 1.00 0.00 H new ATOM 678 N LEU A 39 -5.041 9.781 -0.768 1.00 0.00 N ATOM 679 CA LEU A 39 -5.934 10.875 -0.423 1.00 0.00 C ATOM 680 C LEU A 39 -6.677 11.408 -1.648 1.00 0.00 C ATOM 681 O LEU A 39 -7.695 12.081 -1.504 1.00 0.00 O ATOM 682 CB LEU A 39 -5.150 12.008 0.241 1.00 0.00 C ATOM 683 CG LEU A 39 -6.006 13.146 0.802 1.00 0.00 C ATOM 684 CD1 LEU A 39 -5.443 13.635 2.128 1.00 0.00 C ATOM 685 CD2 LEU A 39 -6.092 14.290 -0.197 1.00 0.00 C ATOM 0 H LEU A 39 -4.050 10.000 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.675 10.486 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.553 11.590 1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.453 12.423 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.012 12.766 0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.065 14.444 2.511 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.434 12.814 2.845 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.426 13.998 1.980 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.704 15.090 0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.091 14.669 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.542 13.932 -1.123 1.00 0.00 H new ATOM 697 N LYS A 40 -6.178 11.117 -2.851 1.00 0.00 N ATOM 698 CA LYS A 40 -6.833 11.597 -4.063 1.00 0.00 C ATOM 699 C LYS A 40 -7.718 10.513 -4.672 1.00 0.00 C ATOM 700 O LYS A 40 -8.776 10.810 -5.229 1.00 0.00 O ATOM 701 CB LYS A 40 -5.798 12.098 -5.077 1.00 0.00 C ATOM 702 CG LYS A 40 -5.076 10.987 -5.828 1.00 0.00 C ATOM 703 CD LYS A 40 -3.814 11.468 -6.557 1.00 0.00 C ATOM 704 CE LYS A 40 -3.225 12.757 -5.983 1.00 0.00 C ATOM 705 NZ LYS A 40 -2.143 13.302 -6.850 1.00 0.00 N ATOM 0 H LYS A 40 -5.337 10.561 -3.008 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.474 12.436 -3.793 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.296 12.746 -5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.061 12.709 -4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.803 10.200 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.759 10.544 -6.553 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.059 10.683 -6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.051 11.624 -7.609 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.014 13.501 -5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.830 12.564 -4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.316 13.539 -6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.874 12.590 -7.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.483 14.158 -7.332 1.00 0.00 H new ATOM 719 N GLU A 41 -7.299 9.256 -4.551 1.00 0.00 N ATOM 720 CA GLU A 41 -8.088 8.148 -5.083 1.00 0.00 C ATOM 721 C GLU A 41 -8.973 7.542 -3.995 1.00 0.00 C ATOM 722 O GLU A 41 -9.771 6.644 -4.259 1.00 0.00 O ATOM 723 CB GLU A 41 -7.178 7.079 -5.702 1.00 0.00 C ATOM 724 CG GLU A 41 -6.674 6.036 -4.714 1.00 0.00 C ATOM 725 CD GLU A 41 -7.451 4.736 -4.793 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.446 4.106 -5.872 1.00 0.00 O ATOM 727 OE2 GLU A 41 -8.063 4.347 -3.776 1.00 0.00 O ATOM 0 H GLU A 41 -6.429 8.981 -4.095 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.735 8.539 -5.869 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.722 6.573 -6.500 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.321 7.571 -6.162 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.620 5.837 -4.907 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.743 6.436 -3.702 1.00 0.00 H new ATOM 734 N THR A 42 -8.831 8.049 -2.774 1.00 0.00 N ATOM 735 CA THR A 42 -9.619 7.571 -1.650 1.00 0.00 C ATOM 736 C THR A 42 -10.158 8.745 -0.829 1.00 0.00 C ATOM 737 O THR A 42 -10.699 8.556 0.261 1.00 0.00 O ATOM 738 CB THR A 42 -8.777 6.640 -0.773 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.362 5.502 -1.506 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.501 6.148 0.462 1.00 0.00 C ATOM 0 H THR A 42 -8.174 8.794 -2.540 1.00 0.00 H new ATOM 0 HA THR A 42 -10.470 7.010 -2.036 1.00 0.00 H new ATOM 0 HB THR A 42 -7.926 7.243 -0.455 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.788 5.508 -2.389 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.842 5.494 1.034 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.790 7.000 1.078 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.392 5.595 0.165 1.00 0.00 H new ATOM 748 N GLU A 43 -10.013 9.960 -1.363 1.00 0.00 N ATOM 749 CA GLU A 43 -10.491 11.166 -0.682 1.00 0.00 C ATOM 750 C GLU A 43 -11.893 10.952 -0.128 1.00 0.00 C ATOM 751 O GLU A 43 -12.112 11.019 1.082 1.00 0.00 O ATOM 752 CB GLU A 43 -10.497 12.372 -1.631 1.00 0.00 C ATOM 753 CG GLU A 43 -10.619 12.008 -3.103 1.00 0.00 C ATOM 754 CD GLU A 43 -11.442 13.011 -3.887 1.00 0.00 C ATOM 755 OE1 GLU A 43 -11.201 14.227 -3.732 1.00 0.00 O ATOM 756 OE2 GLU A 43 -12.329 12.582 -4.656 1.00 0.00 O ATOM 0 H GLU A 43 -9.569 10.135 -2.264 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.806 11.369 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.324 13.028 -1.361 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.578 12.940 -1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.623 11.941 -3.540 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.074 11.022 -3.193 1.00 0.00 H new ATOM 763 N PHE A 44 -12.840 10.698 -1.023 1.00 0.00 N ATOM 764 CA PHE A 44 -14.224 10.476 -0.628 1.00 0.00 C ATOM 765 C PHE A 44 -14.506 8.992 -0.404 1.00 0.00 C ATOM 766 O PHE A 44 -15.498 8.633 0.230 1.00 0.00 O ATOM 767 CB PHE A 44 -15.174 11.032 -1.691 1.00 0.00 C ATOM 768 CG PHE A 44 -15.545 12.471 -1.471 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.458 12.822 -0.490 1.00 0.00 C ATOM 770 CD2 PHE A 44 -14.978 13.471 -2.245 1.00 0.00 C ATOM 771 CE1 PHE A 44 -16.799 14.145 -0.286 1.00 0.00 C ATOM 772 CE2 PHE A 44 -15.317 14.796 -2.044 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.228 15.133 -1.063 1.00 0.00 C ATOM 0 H PHE A 44 -12.674 10.641 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.390 11.000 0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -14.708 10.931 -2.671 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.082 10.429 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.908 12.054 0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.264 13.213 -3.013 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.512 14.406 0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -14.870 15.567 -2.654 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.494 16.168 -0.904 1.00 0.00 H new ATOM 783 N LYS A 45 -13.635 8.130 -0.925 1.00 0.00 N ATOM 784 CA LYS A 45 -13.816 6.692 -0.766 1.00 0.00 C ATOM 785 C LYS A 45 -13.787 6.304 0.711 1.00 0.00 C ATOM 786 O LYS A 45 -14.637 5.548 1.179 1.00 0.00 O ATOM 787 CB LYS A 45 -12.739 5.925 -1.534 1.00 0.00 C ATOM 788 CG LYS A 45 -12.632 6.327 -2.996 1.00 0.00 C ATOM 789 CD LYS A 45 -13.876 5.936 -3.774 1.00 0.00 C ATOM 790 CE LYS A 45 -14.145 6.900 -4.919 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.046 6.309 -5.946 1.00 0.00 N ATOM 0 H LYS A 45 -12.806 8.400 -1.455 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.791 6.427 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.776 6.086 -1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.952 4.858 -1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.480 7.404 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.758 5.852 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.758 4.926 -4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.735 5.918 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.593 7.813 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.201 7.182 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.203 6.999 -6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.608 5.452 -6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.957 6.063 -5.508 1.00 0.00 H new ATOM 805 N LYS A 46 -12.803 6.823 1.440 1.00 0.00 N ATOM 806 CA LYS A 46 -12.669 6.528 2.862 1.00 0.00 C ATOM 807 C LYS A 46 -13.896 7.001 3.638 1.00 0.00 C ATOM 808 O LYS A 46 -14.201 6.483 4.712 1.00 0.00 O ATOM 809 CB LYS A 46 -11.410 7.190 3.425 1.00 0.00 C ATOM 810 CG LYS A 46 -11.450 8.708 3.386 1.00 0.00 C ATOM 811 CD LYS A 46 -10.457 9.319 4.361 1.00 0.00 C ATOM 812 CE LYS A 46 -9.032 9.209 3.845 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.881 9.811 2.491 1.00 0.00 N ATOM 0 H LYS A 46 -12.088 7.449 1.070 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.586 5.447 2.975 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.269 6.865 4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.544 6.843 2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.228 9.053 2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -12.456 9.052 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.706 10.367 4.526 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.536 8.817 5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.355 9.706 4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.739 8.160 3.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.876 10.009 2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.238 9.147 1.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.423 10.697 2.443 1.00 0.00 H new ATOM 827 N ILE A 47 -14.595 7.990 3.088 1.00 0.00 N ATOM 828 CA ILE A 47 -15.786 8.536 3.731 1.00 0.00 C ATOM 829 C ILE A 47 -16.837 7.453 3.959 1.00 0.00 C ATOM 830 O ILE A 47 -17.303 7.256 5.081 1.00 0.00 O ATOM 831 CB ILE A 47 -16.406 9.675 2.895 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.358 10.752 2.606 1.00 0.00 C ATOM 833 CG2 ILE A 47 -17.603 10.277 3.617 1.00 0.00 C ATOM 834 CD1 ILE A 47 -14.872 11.473 3.845 1.00 0.00 C ATOM 0 H ILE A 47 -14.357 8.429 2.199 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.469 8.935 4.694 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.750 9.261 1.947 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.506 10.293 2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.780 11.481 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -18.027 11.079 3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -18.357 9.506 3.778 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.284 10.678 4.579 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -14.131 12.222 3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -15.714 11.962 4.335 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -14.420 10.755 4.530 1.00 0.00 H new ATOM 846 N LYS A 48 -17.206 6.753 2.891 1.00 0.00 N ATOM 847 CA LYS A 48 -18.202 5.692 2.984 1.00 0.00 C ATOM 848 C LYS A 48 -17.729 4.597 3.936 1.00 0.00 C ATOM 849 O LYS A 48 -18.532 3.972 4.629 1.00 0.00 O ATOM 850 CB LYS A 48 -18.482 5.100 1.602 1.00 0.00 C ATOM 851 CG LYS A 48 -17.224 4.762 0.819 1.00 0.00 C ATOM 852 CD LYS A 48 -17.533 3.892 -0.387 1.00 0.00 C ATOM 853 CE LYS A 48 -16.303 3.690 -1.257 1.00 0.00 C ATOM 854 NZ LYS A 48 -15.627 2.394 -0.970 1.00 0.00 N ATOM 0 H LYS A 48 -16.831 6.901 1.954 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.124 6.121 3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.082 4.197 1.717 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -19.079 5.808 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.741 5.682 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.518 4.246 1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.907 2.924 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.325 4.353 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -16.592 3.724 -2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.603 4.509 -1.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.793 2.294 -1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -15.329 2.371 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.287 1.611 -1.152 1.00 0.00 H new ATOM 868 N VAL A 49 -16.420 4.374 3.964 1.00 0.00 N ATOM 869 CA VAL A 49 -15.833 3.359 4.830 1.00 0.00 C ATOM 870 C VAL A 49 -15.950 3.758 6.297 1.00 0.00 C ATOM 871 O VAL A 49 -16.271 2.931 7.151 1.00 0.00 O ATOM 872 CB VAL A 49 -14.348 3.127 4.491 1.00 0.00 C ATOM 873 CG1 VAL A 49 -13.795 1.955 5.288 1.00 0.00 C ATOM 874 CG2 VAL A 49 -14.172 2.896 2.998 1.00 0.00 C ATOM 0 H VAL A 49 -15.744 4.884 3.395 1.00 0.00 H new ATOM 0 HA VAL A 49 -16.387 2.436 4.661 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.787 4.020 4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.745 1.806 5.035 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.886 2.165 6.354 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -14.358 1.053 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -13.117 2.734 2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -14.745 2.020 2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -14.528 3.769 2.450 1.00 0.00 H new ATOM 884 N LEU A 50 -15.688 5.029 6.583 1.00 0.00 N ATOM 885 CA LEU A 50 -15.765 5.537 7.948 1.00 0.00 C ATOM 886 C LEU A 50 -17.216 5.685 8.392 1.00 0.00 C ATOM 887 O LEU A 50 -17.530 5.557 9.576 1.00 0.00 O ATOM 888 CB LEU A 50 -15.048 6.885 8.054 1.00 0.00 C ATOM 889 CG LEU A 50 -13.560 6.857 7.701 1.00 0.00 C ATOM 890 CD1 LEU A 50 -13.084 8.241 7.286 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.745 6.342 8.877 1.00 0.00 C ATOM 0 H LEU A 50 -15.421 5.726 5.888 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.274 4.819 8.605 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -15.548 7.598 7.398 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.157 7.258 9.072 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.417 6.179 6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -12.023 8.202 7.039 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -13.648 8.574 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -13.239 8.941 8.107 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.688 6.328 8.609 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.893 6.996 9.736 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.068 5.332 9.129 1.00 0.00 H new ATOM 903 N GLY A 51 -18.099 5.954 7.436 1.00 0.00 N ATOM 904 CA GLY A 51 -19.506 6.113 7.749 1.00 0.00 C ATOM 905 C GLY A 51 -20.299 4.843 7.513 1.00 0.00 C ATOM 906 O GLY A 51 -21.488 4.893 7.202 1.00 0.00 O ATOM 0 H GLY A 51 -17.865 6.065 6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -19.611 6.415 8.791 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.922 6.916 7.140 1.00 0.00 H new ATOM 910 N SER A 52 -19.636 3.700 7.658 1.00 0.00 N ATOM 911 CA SER A 52 -20.283 2.410 7.458 1.00 0.00 C ATOM 912 C SER A 52 -21.380 2.186 8.493 1.00 0.00 C ATOM 913 O SER A 52 -22.394 1.548 8.210 1.00 0.00 O ATOM 914 CB SER A 52 -19.253 1.282 7.537 1.00 0.00 C ATOM 915 OG SER A 52 -19.868 0.017 7.361 1.00 0.00 O ATOM 0 H SER A 52 -18.650 3.642 7.914 1.00 0.00 H new ATOM 0 HA SER A 52 -20.737 2.409 6.467 1.00 0.00 H new ATOM 0 HB2 SER A 52 -18.489 1.428 6.773 1.00 0.00 H new ATOM 0 HB3 SER A 52 -18.748 1.313 8.502 1.00 0.00 H new ATOM 0 HG SER A 52 -19.189 -0.687 7.414 1.00 0.00 H new