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= -0.63 X(o=-0.63,f=-0.21) USER MOD Single : A 32 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.383 K(o=-0.38,f=-2.3!) USER MOD Single : A 40 LYS NZ :NH3+ 144:sc= 0.585 (180deg=-2.93!) USER MOD Single : A 42 THR OG1 : rot 62:sc= -0.503 USER MOD Single : A 45 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 9.390 -10.205 1.699 1.00 0.00 N ATOM 153 CA LYS A 8 10.816 -10.246 1.996 1.00 0.00 C ATOM 154 C LYS A 8 11.638 -9.750 0.810 1.00 0.00 C ATOM 155 O LYS A 8 12.687 -9.131 0.987 1.00 0.00 O ATOM 156 CB LYS A 8 11.242 -11.667 2.370 1.00 0.00 C ATOM 157 CG LYS A 8 10.854 -12.711 1.334 1.00 0.00 C ATOM 158 CD LYS A 8 11.524 -14.048 1.612 1.00 0.00 C ATOM 159 CE LYS A 8 12.516 -14.413 0.520 1.00 0.00 C ATOM 160 NZ LYS A 8 13.904 -14.002 0.870 1.00 0.00 N ATOM 0 HA LYS A 8 11.001 -9.585 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.323 -11.689 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.793 -11.932 3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.772 -12.839 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.135 -12.361 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.038 -14.006 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.765 -14.827 1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.488 -15.489 0.349 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.220 -13.935 -0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.550 -14.269 0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.937 -12.972 1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.196 -14.478 1.747 1.00 0.00 H new ATOM 174 N ARG A 9 11.162 -10.031 -0.398 1.00 0.00 N ATOM 175 CA ARG A 9 11.859 -9.616 -1.611 1.00 0.00 C ATOM 176 C ARG A 9 11.499 -8.184 -2.000 1.00 0.00 C ATOM 177 O ARG A 9 12.243 -7.527 -2.730 1.00 0.00 O ATOM 178 CB ARG A 9 11.525 -10.565 -2.763 1.00 0.00 C ATOM 179 CG ARG A 9 10.048 -10.590 -3.122 1.00 0.00 C ATOM 180 CD ARG A 9 9.736 -9.650 -4.276 1.00 0.00 C ATOM 181 NE ARG A 9 9.037 -10.333 -5.362 1.00 0.00 N ATOM 182 CZ ARG A 9 8.338 -9.705 -6.305 1.00 0.00 C ATOM 183 NH1 ARG A 9 8.243 -8.381 -6.298 1.00 0.00 N ATOM 184 NH2 ARG A 9 7.734 -10.403 -7.256 1.00 0.00 N ATOM 0 H ARG A 9 10.296 -10.544 -0.564 1.00 0.00 H new ATOM 0 HA ARG A 9 12.929 -9.654 -1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.099 -10.272 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.843 -11.573 -2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.755 -11.605 -3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.457 -10.307 -2.251 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.125 -8.822 -3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.663 -9.220 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 9 9.088 -11.351 -5.400 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.707 -7.840 -5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.706 -7.904 -7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.805 -11.420 -7.265 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.198 -9.923 -7.979 1.00 0.00 H new ATOM 198 N THR A 10 10.359 -7.700 -1.513 1.00 0.00 N ATOM 199 CA THR A 10 9.917 -6.344 -1.817 1.00 0.00 C ATOM 200 C THR A 10 10.635 -5.333 -0.930 1.00 0.00 C ATOM 201 O THR A 10 11.120 -4.307 -1.406 1.00 0.00 O ATOM 202 CB THR A 10 8.398 -6.226 -1.637 1.00 0.00 C ATOM 203 OG1 THR A 10 7.849 -5.341 -2.597 1.00 0.00 O ATOM 204 CG2 THR A 10 7.984 -5.730 -0.267 1.00 0.00 C ATOM 0 H THR A 10 9.727 -8.225 -0.908 1.00 0.00 H new ATOM 0 HA THR A 10 10.164 -6.127 -2.856 1.00 0.00 H new ATOM 0 HB THR A 10 8.017 -7.239 -1.764 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.879 -5.279 -2.468 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.897 -5.672 -0.214 1.00 0.00 H new ATOM 0 HG22 THR A 10 8.348 -6.419 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.409 -4.741 -0.094 1.00 0.00 H new ATOM 212 N LEU A 11 10.701 -5.635 0.364 1.00 0.00 N ATOM 213 CA LEU A 11 11.362 -4.758 1.324 1.00 0.00 C ATOM 214 C LEU A 11 12.762 -4.395 0.847 1.00 0.00 C ATOM 215 O LEU A 11 13.323 -3.377 1.253 1.00 0.00 O ATOM 216 CB LEU A 11 11.437 -5.430 2.698 1.00 0.00 C ATOM 217 CG LEU A 11 11.987 -6.857 2.697 1.00 0.00 C ATOM 218 CD1 LEU A 11 13.472 -6.859 2.364 1.00 0.00 C ATOM 219 CD2 LEU A 11 11.739 -7.521 4.044 1.00 0.00 C ATOM 0 H LEU A 11 10.304 -6.482 0.771 1.00 0.00 H new ATOM 0 HA LEU A 11 10.775 -3.844 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.060 -4.818 3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.438 -5.443 3.133 1.00 0.00 H new ATOM 0 HG LEU A 11 11.465 -7.428 1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 11 13.844 -7.883 2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.624 -6.422 1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.012 -6.273 3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.136 -8.536 4.028 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.236 -6.950 4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.668 -7.554 4.242 1.00 0.00 H new ATOM 231 N ARG A 12 13.319 -5.231 -0.023 1.00 0.00 N ATOM 232 CA ARG A 12 14.647 -4.996 -0.558 1.00 0.00 C ATOM 233 C ARG A 12 14.684 -3.714 -1.388 1.00 0.00 C ATOM 234 O ARG A 12 15.755 -3.166 -1.648 1.00 0.00 O ATOM 235 CB ARG A 12 15.089 -6.188 -1.412 1.00 0.00 C ATOM 236 CG ARG A 12 16.061 -7.117 -0.704 1.00 0.00 C ATOM 237 CD ARG A 12 15.830 -8.568 -1.095 1.00 0.00 C ATOM 238 NE ARG A 12 16.249 -8.838 -2.469 1.00 0.00 N ATOM 239 CZ ARG A 12 17.515 -9.025 -2.834 1.00 0.00 C ATOM 240 NH1 ARG A 12 18.487 -8.972 -1.933 1.00 0.00 N ATOM 241 NH2 ARG A 12 17.810 -9.264 -4.106 1.00 0.00 N ATOM 0 H ARG A 12 12.867 -6.077 -0.370 1.00 0.00 H new ATOM 0 HA ARG A 12 15.336 -4.880 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.208 -6.757 -1.711 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.554 -5.817 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.084 -6.831 -0.950 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.950 -7.008 0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.379 -9.219 -0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.773 -8.809 -0.984 1.00 0.00 H new ATOM 0 HE ARG A 12 15.529 -8.886 -3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.266 -8.787 -0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.456 -9.116 -2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.066 -9.304 -4.803 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.780 -9.407 -4.386 1.00 0.00 H new ATOM 255 N ARG A 13 13.512 -3.239 -1.799 1.00 0.00 N ATOM 256 CA ARG A 13 13.419 -2.023 -2.597 1.00 0.00 C ATOM 257 C ARG A 13 13.618 -0.786 -1.725 1.00 0.00 C ATOM 258 O ARG A 13 14.641 -0.111 -1.807 1.00 0.00 O ATOM 259 CB ARG A 13 12.063 -1.955 -3.300 1.00 0.00 C ATOM 260 CG ARG A 13 12.080 -2.524 -4.708 1.00 0.00 C ATOM 261 CD ARG A 13 11.336 -1.626 -5.684 1.00 0.00 C ATOM 262 NE ARG A 13 11.842 -1.762 -7.048 1.00 0.00 N ATOM 263 CZ ARG A 13 11.635 -0.865 -8.009 1.00 0.00 C ATOM 264 NH1 ARG A 13 10.935 0.235 -7.760 1.00 0.00 N ATOM 265 NH2 ARG A 13 12.128 -1.068 -9.223 1.00 0.00 N ATOM 0 H ARG A 13 12.615 -3.678 -1.592 1.00 0.00 H new ATOM 0 HA ARG A 13 14.209 -2.046 -3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.328 -2.498 -2.706 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.736 -0.916 -3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.111 -2.646 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.626 -3.515 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.274 -1.871 -5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.429 -0.588 -5.365 1.00 0.00 H new ATOM 0 HE ARG A 13 12.386 -2.594 -7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.553 0.396 -6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.780 0.919 -8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.666 -1.912 -9.420 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.969 -0.380 -9.959 1.00 0.00 H new ATOM 279 N LEU A 14 12.628 -0.492 -0.892 1.00 0.00 N ATOM 280 CA LEU A 14 12.689 0.667 -0.006 1.00 0.00 C ATOM 281 C LEU A 14 14.031 0.753 0.721 1.00 0.00 C ATOM 282 O LEU A 14 14.449 1.833 1.140 1.00 0.00 O ATOM 283 CB LEU A 14 11.550 0.612 1.013 1.00 0.00 C ATOM 284 CG LEU A 14 10.252 1.290 0.573 1.00 0.00 C ATOM 285 CD1 LEU A 14 9.049 0.569 1.159 1.00 0.00 C ATOM 286 CD2 LEU A 14 10.252 2.755 0.982 1.00 0.00 C ATOM 0 H LEU A 14 11.772 -1.040 -0.810 1.00 0.00 H new ATOM 0 HA LEU A 14 12.584 1.559 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.337 -0.433 1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 14 11.889 1.077 1.939 1.00 0.00 H new ATOM 0 HG LEU A 14 10.186 1.238 -0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.134 1.065 0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 14 9.042 -0.465 0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.107 0.589 2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.321 3.222 0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.341 2.830 2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.094 3.264 0.513 1.00 0.00 H new ATOM 298 N LEU A 15 14.696 -0.389 0.884 1.00 0.00 N ATOM 299 CA LEU A 15 15.977 -0.433 1.581 1.00 0.00 C ATOM 300 C LEU A 15 17.165 -0.239 0.635 1.00 0.00 C ATOM 301 O LEU A 15 17.903 0.738 0.749 1.00 0.00 O ATOM 302 CB LEU A 15 16.123 -1.759 2.326 1.00 0.00 C ATOM 303 CG LEU A 15 14.996 -2.075 3.311 1.00 0.00 C ATOM 304 CD1 LEU A 15 15.056 -3.531 3.742 1.00 0.00 C ATOM 305 CD2 LEU A 15 15.074 -1.154 4.520 1.00 0.00 C ATOM 0 H LEU A 15 14.369 -1.293 0.543 1.00 0.00 H new ATOM 0 HA LEU A 15 15.985 0.395 2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.182 -2.565 1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.068 -1.751 2.869 1.00 0.00 H new ATOM 0 HG LEU A 15 14.042 -1.906 2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.247 -3.737 4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.952 -4.174 2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 15 16.013 -3.728 4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.265 -1.392 5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.032 -1.292 5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.980 -0.118 4.195 1.00 0.00 H new ATOM 317 N GLN A 16 17.364 -1.190 -0.277 1.00 0.00 N ATOM 318 CA GLN A 16 18.488 -1.131 -1.212 1.00 0.00 C ATOM 319 C GLN A 16 18.197 -0.245 -2.422 1.00 0.00 C ATOM 320 O GLN A 16 19.112 0.346 -2.996 1.00 0.00 O ATOM 321 CB GLN A 16 18.857 -2.539 -1.680 1.00 0.00 C ATOM 322 CG GLN A 16 19.858 -3.238 -0.775 1.00 0.00 C ATOM 323 CD GLN A 16 21.226 -2.584 -0.805 1.00 0.00 C ATOM 324 OE1 GLN A 16 22.065 -2.915 -1.643 1.00 0.00 O ATOM 325 NE2 GLN A 16 21.456 -1.650 0.109 1.00 0.00 N ATOM 0 H GLN A 16 16.764 -2.008 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 16 19.326 -0.686 -0.676 1.00 0.00 H new ATOM 0 HB2 GLN A 16 17.951 -3.142 -1.740 1.00 0.00 H new ATOM 0 HB3 GLN A 16 19.269 -2.482 -2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 16 19.481 -3.236 0.248 1.00 0.00 H new ATOM 0 HG3 GLN A 16 19.951 -4.281 -1.079 1.00 0.00 H new ATOM 0 HE21 GLN A 16 20.731 -1.408 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 16 22.358 -1.174 0.136 1.00 0.00 H new ATOM 334 N GLU A 17 16.932 -0.151 -2.811 1.00 0.00 N ATOM 335 CA GLU A 17 16.553 0.670 -3.959 1.00 0.00 C ATOM 336 C GLU A 17 16.266 2.112 -3.541 1.00 0.00 C ATOM 337 O GLU A 17 15.806 2.920 -4.350 1.00 0.00 O ATOM 338 CB GLU A 17 15.333 0.076 -4.669 1.00 0.00 C ATOM 339 CG GLU A 17 15.656 -1.145 -5.515 1.00 0.00 C ATOM 340 CD GLU A 17 16.394 -2.217 -4.737 1.00 0.00 C ATOM 341 OE1 GLU A 17 17.598 -2.028 -4.461 1.00 0.00 O ATOM 342 OE2 GLU A 17 15.769 -3.246 -4.405 1.00 0.00 O ATOM 0 H GLU A 17 16.155 -0.628 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 17 17.395 0.677 -4.651 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.586 -0.196 -3.923 1.00 0.00 H new ATOM 0 HB3 GLU A 17 14.885 0.840 -5.305 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.731 -1.562 -5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 17 16.261 -0.840 -6.369 1.00 0.00 H new ATOM 349 N ARG A 18 16.542 2.433 -2.278 1.00 0.00 N ATOM 350 CA ARG A 18 16.315 3.781 -1.761 1.00 0.00 C ATOM 351 C ARG A 18 16.930 4.831 -2.684 1.00 0.00 C ATOM 352 O ARG A 18 16.461 5.968 -2.747 1.00 0.00 O ATOM 353 CB ARG A 18 16.901 3.915 -0.355 1.00 0.00 C ATOM 354 CG ARG A 18 18.398 3.656 -0.291 1.00 0.00 C ATOM 355 CD ARG A 18 19.010 4.220 0.983 1.00 0.00 C ATOM 356 NE ARG A 18 19.763 3.209 1.721 1.00 0.00 N ATOM 357 CZ ARG A 18 20.107 3.328 3.003 1.00 0.00 C ATOM 358 NH1 ARG A 18 19.767 4.412 3.690 1.00 0.00 N ATOM 359 NH2 ARG A 18 20.792 2.362 3.598 1.00 0.00 N ATOM 0 H ARG A 18 16.923 1.779 -1.595 1.00 0.00 H new ATOM 0 HA ARG A 18 15.239 3.949 -1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.698 4.918 0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 18 16.391 3.217 0.310 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.585 2.583 -0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.883 4.105 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 18 19.669 5.051 0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.220 4.620 1.619 1.00 0.00 H new ATOM 0 HE ARG A 18 20.042 2.362 1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.240 5.159 3.237 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.033 4.498 4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.056 1.527 3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 18 21.055 2.453 4.579 1.00 0.00 H new ATOM 556 N ASN A 32 4.953 10.598 0.140 1.00 0.00 N ATOM 557 CA ASN A 32 4.600 11.719 -0.732 1.00 0.00 C ATOM 558 C ASN A 32 3.563 11.319 -1.781 1.00 0.00 C ATOM 559 O ASN A 32 2.416 11.762 -1.730 1.00 0.00 O ATOM 560 CB ASN A 32 5.852 12.262 -1.422 1.00 0.00 C ATOM 561 CG ASN A 32 5.845 13.775 -1.529 1.00 0.00 C ATOM 562 OD1 ASN A 32 4.730 14.330 -1.988 1.00 0.00 O flip ATOM 563 ND2 ASN A 32 6.831 14.435 -1.202 1.00 0.00 N flip ATOM 0 HA ASN A 32 4.160 12.496 -0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.735 11.944 -0.868 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.929 11.831 -2.420 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.667 13.965 -0.854 1.00 0.00 H new ATOM 0 HD22 ASN A 32 6.812 15.452 -1.279 1.00 0.00 H new ATOM 570 N GLN A 33 3.972 10.481 -2.728 1.00 0.00 N ATOM 571 CA GLN A 33 3.069 10.030 -3.784 1.00 0.00 C ATOM 572 C GLN A 33 1.956 9.160 -3.218 1.00 0.00 C ATOM 573 O GLN A 33 0.883 9.051 -3.811 1.00 0.00 O ATOM 574 CB GLN A 33 3.828 9.264 -4.864 1.00 0.00 C ATOM 575 CG GLN A 33 5.209 9.827 -5.165 1.00 0.00 C ATOM 576 CD GLN A 33 5.410 10.130 -6.637 1.00 0.00 C ATOM 577 OE1 GLN A 33 4.447 10.258 -7.393 1.00 0.00 O ATOM 578 NE2 GLN A 33 6.666 10.245 -7.052 1.00 0.00 N ATOM 0 H GLN A 33 4.917 10.102 -2.787 1.00 0.00 H new ATOM 0 HA GLN A 33 2.623 10.917 -4.233 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.930 8.224 -4.554 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.238 9.267 -5.780 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.359 10.739 -4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.966 9.114 -4.838 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.434 10.131 -6.391 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.863 10.447 -8.032 1.00 0.00 H new ATOM 587 N ALA A 34 2.200 8.564 -2.057 1.00 0.00 N ATOM 588 CA ALA A 34 1.196 7.737 -1.414 1.00 0.00 C ATOM 589 C ALA A 34 0.028 8.614 -1.005 1.00 0.00 C ATOM 590 O ALA A 34 -1.100 8.415 -1.450 1.00 0.00 O ATOM 591 CB ALA A 34 1.782 7.016 -0.209 1.00 0.00 C ATOM 0 H ALA A 34 3.080 8.639 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 34 0.849 6.975 -2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.012 6.402 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.607 6.381 -0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.148 7.748 0.511 1.00 0.00 H new ATOM 597 N LEU A 35 0.327 9.616 -0.183 1.00 0.00 N ATOM 598 CA LEU A 35 -0.676 10.566 0.268 1.00 0.00 C ATOM 599 C LEU A 35 -1.222 11.346 -0.922 1.00 0.00 C ATOM 600 O LEU A 35 -2.377 11.772 -0.928 1.00 0.00 O ATOM 601 CB LEU A 35 -0.073 11.531 1.290 1.00 0.00 C ATOM 602 CG LEU A 35 0.755 10.870 2.394 1.00 0.00 C ATOM 603 CD1 LEU A 35 1.980 11.709 2.720 1.00 0.00 C ATOM 604 CD2 LEU A 35 -0.093 10.653 3.638 1.00 0.00 C ATOM 0 H LEU A 35 1.263 9.789 0.184 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.490 10.018 0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.558 12.247 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.881 12.098 1.753 1.00 0.00 H new ATOM 0 HG LEU A 35 1.093 9.898 2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.556 11.222 3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.599 11.811 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.665 12.696 3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.512 10.182 4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.462 11.613 3.999 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.937 10.008 3.395 1.00 0.00 H new ATOM 616 N LEU A 36 -0.367 11.539 -1.923 1.00 0.00 N ATOM 617 CA LEU A 36 -0.737 12.277 -3.123 1.00 0.00 C ATOM 618 C LEU A 36 -1.929 11.643 -3.838 1.00 0.00 C ATOM 619 O LEU A 36 -2.859 12.344 -4.232 1.00 0.00 O ATOM 620 CB LEU A 36 0.460 12.395 -4.072 1.00 0.00 C ATOM 621 CG LEU A 36 0.918 13.827 -4.359 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.372 13.842 -4.804 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.029 14.467 -5.414 1.00 0.00 C ATOM 0 H LEU A 36 0.592 11.191 -1.924 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.039 13.277 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.297 11.840 -3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.205 11.915 -5.017 1.00 0.00 H new ATOM 0 HG LEU A 36 0.835 14.408 -3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.681 14.868 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.998 13.421 -4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.481 13.247 -5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.368 15.485 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.082 13.887 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.001 14.489 -5.057 1.00 0.00 H new ATOM 635 N ARG A 37 -1.894 10.328 -4.049 1.00 0.00 N ATOM 636 CA ARG A 37 -2.982 9.659 -4.760 1.00 0.00 C ATOM 637 C ARG A 37 -3.896 8.844 -3.850 1.00 0.00 C ATOM 638 O ARG A 37 -4.968 8.434 -4.284 1.00 0.00 O ATOM 639 CB ARG A 37 -2.417 8.763 -5.865 1.00 0.00 C ATOM 640 CG ARG A 37 -1.668 7.546 -5.347 1.00 0.00 C ATOM 641 CD ARG A 37 -1.296 6.599 -6.478 1.00 0.00 C ATOM 642 NE ARG A 37 -1.689 5.219 -6.195 1.00 0.00 N ATOM 643 CZ ARG A 37 -0.873 4.301 -5.679 1.00 0.00 C ATOM 644 NH1 ARG A 37 0.380 4.609 -5.364 1.00 0.00 N ATOM 645 NH2 ARG A 37 -1.315 3.068 -5.470 1.00 0.00 N ATOM 0 H ARG A 37 -1.139 9.714 -3.744 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.596 10.450 -5.191 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.235 8.430 -6.503 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.746 9.352 -6.490 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.765 7.867 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.285 7.020 -4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.776 6.930 -7.399 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.220 6.641 -6.646 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.648 4.942 -6.406 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.726 5.556 -5.517 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.996 3.898 -4.969 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.277 2.825 -5.704 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.692 2.363 -5.075 1.00 0.00 H new ATOM 659 N ILE A 38 -3.507 8.605 -2.600 1.00 0.00 N ATOM 660 CA ILE A 38 -4.367 7.827 -1.709 1.00 0.00 C ATOM 661 C ILE A 38 -5.547 8.653 -1.207 1.00 0.00 C ATOM 662 O ILE A 38 -6.697 8.235 -1.316 1.00 0.00 O ATOM 663 CB ILE A 38 -3.612 7.251 -0.495 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.561 6.405 0.355 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.010 8.362 0.342 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.317 4.916 0.239 1.00 0.00 C ATOM 0 H ILE A 38 -2.630 8.927 -2.189 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.729 6.995 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.800 6.621 -0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.460 6.701 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.588 6.620 0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.482 7.931 1.193 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.311 8.937 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.803 9.018 0.701 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.027 4.381 0.869 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.446 4.606 -0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.301 4.687 0.562 1.00 0.00 H new ATOM 678 N LEU A 39 -5.262 9.829 -0.668 1.00 0.00 N ATOM 679 CA LEU A 39 -6.311 10.697 -0.163 1.00 0.00 C ATOM 680 C LEU A 39 -7.180 11.198 -1.307 1.00 0.00 C ATOM 681 O LEU A 39 -8.271 11.712 -1.087 1.00 0.00 O ATOM 682 CB LEU A 39 -5.706 11.887 0.589 1.00 0.00 C ATOM 683 CG LEU A 39 -5.506 11.677 2.092 1.00 0.00 C ATOM 684 CD1 LEU A 39 -6.793 11.195 2.743 1.00 0.00 C ATOM 685 CD2 LEU A 39 -4.376 10.690 2.343 1.00 0.00 C ATOM 0 H LEU A 39 -4.317 10.201 -0.570 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.929 10.122 0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.742 12.127 0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.350 12.754 0.442 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.236 12.633 2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.629 11.052 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.577 11.937 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -7.097 10.250 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.246 10.551 3.416 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.619 9.734 1.880 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.452 11.077 1.913 1.00 0.00 H new ATOM 697 N LYS A 40 -6.671 11.067 -2.530 1.00 0.00 N ATOM 698 CA LYS A 40 -7.386 11.530 -3.710 1.00 0.00 C ATOM 699 C LYS A 40 -8.118 10.389 -4.405 1.00 0.00 C ATOM 700 O LYS A 40 -9.240 10.560 -4.882 1.00 0.00 O ATOM 701 CB LYS A 40 -6.401 12.189 -4.676 1.00 0.00 C ATOM 702 CG LYS A 40 -6.022 13.620 -4.309 1.00 0.00 C ATOM 703 CD LYS A 40 -5.809 13.816 -2.808 1.00 0.00 C ATOM 704 CE LYS A 40 -4.338 13.743 -2.433 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.498 14.618 -3.297 1.00 0.00 N ATOM 0 H LYS A 40 -5.764 10.643 -2.727 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.134 12.257 -3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.494 11.585 -4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.834 12.186 -5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.110 13.896 -4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.806 14.296 -4.650 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.214 14.782 -2.506 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.362 13.054 -2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.215 14.037 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.993 12.712 -2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.728 15.028 -2.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.095 14.056 -4.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.083 15.382 -3.690 1.00 0.00 H new ATOM 719 N GLU A 41 -7.486 9.224 -4.453 1.00 0.00 N ATOM 720 CA GLU A 41 -8.102 8.062 -5.085 1.00 0.00 C ATOM 721 C GLU A 41 -8.868 7.233 -4.059 1.00 0.00 C ATOM 722 O GLU A 41 -9.424 6.183 -4.381 1.00 0.00 O ATOM 723 CB GLU A 41 -7.042 7.210 -5.790 1.00 0.00 C ATOM 724 CG GLU A 41 -6.264 6.297 -4.857 1.00 0.00 C ATOM 725 CD GLU A 41 -6.692 4.847 -4.966 1.00 0.00 C ATOM 726 OE1 GLU A 41 -6.622 4.289 -6.082 1.00 0.00 O ATOM 727 OE2 GLU A 41 -7.097 4.268 -3.935 1.00 0.00 O ATOM 0 H GLU A 41 -6.557 9.058 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.812 8.414 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.527 6.603 -6.554 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.342 7.870 -6.303 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.200 6.375 -5.082 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.398 6.635 -3.829 1.00 0.00 H new ATOM 734 N THR A 42 -8.895 7.718 -2.825 1.00 0.00 N ATOM 735 CA THR A 42 -9.591 7.036 -1.750 1.00 0.00 C ATOM 736 C THR A 42 -10.278 8.040 -0.819 1.00 0.00 C ATOM 737 O THR A 42 -10.793 7.664 0.235 1.00 0.00 O ATOM 738 CB THR A 42 -8.607 6.165 -0.971 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.025 5.190 -1.818 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.235 5.437 0.195 1.00 0.00 C ATOM 0 H THR A 42 -8.439 8.587 -2.546 1.00 0.00 H new ATOM 0 HA THR A 42 -10.364 6.400 -2.181 1.00 0.00 H new ATOM 0 HB THR A 42 -7.859 6.857 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.517 5.635 -2.528 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.477 4.839 0.701 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.652 6.162 0.894 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.029 4.785 -0.168 1.00 0.00 H new ATOM 748 N GLU A 43 -10.286 9.319 -1.213 1.00 0.00 N ATOM 749 CA GLU A 43 -10.914 10.370 -0.410 1.00 0.00 C ATOM 750 C GLU A 43 -12.271 9.923 0.119 1.00 0.00 C ATOM 751 O GLU A 43 -12.495 9.883 1.328 1.00 0.00 O ATOM 752 CB GLU A 43 -11.090 11.662 -1.224 1.00 0.00 C ATOM 753 CG GLU A 43 -11.530 11.441 -2.664 1.00 0.00 C ATOM 754 CD GLU A 43 -11.261 12.647 -3.544 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.159 12.724 -4.126 1.00 0.00 O ATOM 756 OE2 GLU A 43 -12.154 13.514 -3.650 1.00 0.00 O ATOM 0 H GLU A 43 -9.865 9.649 -2.082 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.250 10.567 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.824 12.294 -0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.147 12.208 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.009 10.575 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.595 11.211 -2.684 1.00 0.00 H new ATOM 763 N PHE A 44 -13.177 9.597 -0.796 1.00 0.00 N ATOM 764 CA PHE A 44 -14.516 9.165 -0.422 1.00 0.00 C ATOM 765 C PHE A 44 -14.610 7.644 -0.340 1.00 0.00 C ATOM 766 O PHE A 44 -15.489 7.106 0.333 1.00 0.00 O ATOM 767 CB PHE A 44 -15.541 9.697 -1.426 1.00 0.00 C ATOM 768 CG PHE A 44 -16.256 10.932 -0.956 1.00 0.00 C ATOM 769 CD1 PHE A 44 -15.612 12.158 -0.943 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.572 10.864 -0.527 1.00 0.00 C ATOM 771 CE1 PHE A 44 -16.267 13.296 -0.512 1.00 0.00 C ATOM 772 CE2 PHE A 44 -18.233 11.999 -0.094 1.00 0.00 C ATOM 773 CZ PHE A 44 -17.579 13.216 -0.087 1.00 0.00 C ATOM 0 H PHE A 44 -13.007 9.624 -1.801 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.733 9.570 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.036 9.915 -2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.275 8.918 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -14.586 12.226 -1.274 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.087 9.915 -0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.754 14.246 -0.507 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.259 11.934 0.238 1.00 0.00 H new ATOM 0 HZ PHE A 44 -18.093 14.104 0.250 1.00 0.00 H new ATOM 783 N LYS A 45 -13.717 6.950 -1.039 1.00 0.00 N ATOM 784 CA LYS A 45 -13.727 5.490 -1.045 1.00 0.00 C ATOM 785 C LYS A 45 -13.618 4.912 0.368 1.00 0.00 C ATOM 786 O LYS A 45 -14.435 4.085 0.771 1.00 0.00 O ATOM 787 CB LYS A 45 -12.585 4.955 -1.912 1.00 0.00 C ATOM 788 CG LYS A 45 -12.499 5.607 -3.284 1.00 0.00 C ATOM 789 CD LYS A 45 -13.827 5.542 -4.022 1.00 0.00 C ATOM 790 CE LYS A 45 -13.831 6.448 -5.242 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.043 6.243 -6.083 1.00 0.00 N ATOM 0 H LYS A 45 -12.981 7.371 -1.606 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.683 5.174 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.641 5.107 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.710 3.880 -2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.195 6.648 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.729 5.111 -3.875 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.024 4.515 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.633 5.833 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.784 7.489 -4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.939 6.257 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.007 6.880 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.075 5.256 -6.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.894 6.450 -5.522 1.00 0.00 H new ATOM 805 N LYS A 46 -12.591 5.328 1.103 1.00 0.00 N ATOM 806 CA LYS A 46 -12.361 4.822 2.455 1.00 0.00 C ATOM 807 C LYS A 46 -13.445 5.253 3.443 1.00 0.00 C ATOM 808 O LYS A 46 -13.871 4.458 4.280 1.00 0.00 O ATOM 809 CB LYS A 46 -10.991 5.273 2.969 1.00 0.00 C ATOM 810 CG LYS A 46 -10.814 6.783 3.000 1.00 0.00 C ATOM 811 CD LYS A 46 -10.921 7.327 4.417 1.00 0.00 C ATOM 812 CE LYS A 46 -10.091 8.589 4.593 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.644 8.282 4.771 1.00 0.00 N ATOM 0 H LYS A 46 -11.905 6.013 0.787 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.394 3.735 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.842 4.878 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.216 4.838 2.338 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.843 7.045 2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.570 7.252 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -11.964 7.541 4.648 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.587 6.569 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.221 9.233 3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.453 9.144 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.113 9.168 4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.516 7.688 5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.291 7.775 3.934 1.00 0.00 H new ATOM 827 N ILE A 47 -13.875 6.509 3.370 1.00 0.00 N ATOM 828 CA ILE A 47 -14.888 7.007 4.297 1.00 0.00 C ATOM 829 C ILE A 47 -16.244 6.345 4.081 1.00 0.00 C ATOM 830 O ILE A 47 -16.829 5.806 5.019 1.00 0.00 O ATOM 831 CB ILE A 47 -15.042 8.541 4.219 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.339 8.993 2.790 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.784 9.216 4.737 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.813 9.197 2.513 1.00 0.00 C ATOM 0 H ILE A 47 -13.544 7.193 2.689 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.532 6.744 5.293 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.886 8.833 4.844 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.809 9.925 2.595 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.946 8.251 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.901 10.298 4.678 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.615 8.925 5.774 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.931 8.910 4.131 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.948 9.517 1.480 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.347 8.261 2.675 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -17.207 9.960 3.184 1.00 0.00 H new ATOM 846 N LYS A 48 -16.751 6.381 2.852 1.00 0.00 N ATOM 847 CA LYS A 48 -18.044 5.774 2.553 1.00 0.00 C ATOM 848 C LYS A 48 -18.078 4.328 3.035 1.00 0.00 C ATOM 849 O LYS A 48 -19.107 3.837 3.500 1.00 0.00 O ATOM 850 CB LYS A 48 -18.333 5.838 1.050 1.00 0.00 C ATOM 851 CG LYS A 48 -17.443 4.933 0.213 1.00 0.00 C ATOM 852 CD LYS A 48 -17.587 5.230 -1.271 1.00 0.00 C ATOM 853 CE LYS A 48 -18.519 4.239 -1.950 1.00 0.00 C ATOM 854 NZ LYS A 48 -17.767 3.182 -2.683 1.00 0.00 N ATOM 0 H LYS A 48 -16.291 6.820 2.054 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.816 6.335 3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -19.375 5.567 0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.211 6.866 0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -16.403 5.065 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -17.700 3.891 0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.970 6.242 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -16.607 5.194 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -19.162 3.775 -1.202 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -19.170 4.770 -2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -18.438 2.526 -3.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.172 3.622 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -17.165 2.658 -2.016 1.00 0.00 H new ATOM 868 N VAL A 49 -16.940 3.654 2.917 1.00 0.00 N ATOM 869 CA VAL A 49 -16.821 2.262 3.333 1.00 0.00 C ATOM 870 C VAL A 49 -16.666 2.144 4.847 1.00 0.00 C ATOM 871 O VAL A 49 -17.159 1.196 5.459 1.00 0.00 O ATOM 872 CB VAL A 49 -15.620 1.580 2.651 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.519 0.119 3.066 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.726 1.704 1.139 1.00 0.00 C ATOM 0 H VAL A 49 -16.082 4.052 2.534 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.741 1.762 3.030 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.710 2.086 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.664 -0.341 2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.391 0.056 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.430 -0.405 2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.869 1.217 0.673 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.645 1.227 0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.740 2.758 0.860 1.00 0.00 H new ATOM 884 N LEU A 50 -15.975 3.108 5.447 1.00 0.00 N ATOM 885 CA LEU A 50 -15.754 3.102 6.888 1.00 0.00 C ATOM 886 C LEU A 50 -16.997 3.575 7.634 1.00 0.00 C ATOM 887 O LEU A 50 -17.253 3.155 8.762 1.00 0.00 O ATOM 888 CB LEU A 50 -14.562 3.990 7.244 1.00 0.00 C ATOM 889 CG LEU A 50 -13.207 3.475 6.757 1.00 0.00 C ATOM 890 CD1 LEU A 50 -12.257 4.635 6.499 1.00 0.00 C ATOM 891 CD2 LEU A 50 -12.609 2.509 7.769 1.00 0.00 C ATOM 0 H LEU A 50 -15.559 3.901 4.959 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.540 2.078 7.193 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.729 4.982 6.825 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.523 4.104 8.327 1.00 0.00 H new ATOM 0 HG LEU A 50 -13.358 2.940 5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -11.298 4.250 6.153 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -12.681 5.290 5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -12.111 5.198 7.421 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -11.645 2.152 7.406 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -12.472 3.020 8.722 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.281 1.662 7.905 1.00 0.00 H new ATOM 903 N GLY A 51 -17.768 4.447 6.995 1.00 0.00 N ATOM 904 CA GLY A 51 -18.976 4.958 7.612 1.00 0.00 C ATOM 905 C GLY A 51 -20.222 4.281 7.078 1.00 0.00 C ATOM 906 O GLY A 51 -21.304 4.867 7.073 1.00 0.00 O ATOM 0 H GLY A 51 -17.578 4.809 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -18.920 4.813 8.691 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -19.045 6.032 7.438 1.00 0.00 H new ATOM 910 N SER A 52 -20.065 3.041 6.624 1.00 0.00 N ATOM 911 CA SER A 52 -21.183 2.279 6.084 1.00 0.00 C ATOM 912 C SER A 52 -22.175 1.919 7.184 1.00 0.00 C ATOM 913 O SER A 52 -23.383 1.868 6.952 1.00 0.00 O ATOM 914 CB SER A 52 -20.676 1.007 5.402 1.00 0.00 C ATOM 915 OG SER A 52 -21.755 0.203 4.955 1.00 0.00 O ATOM 0 H SER A 52 -19.174 2.544 6.620 1.00 0.00 H new ATOM 0 HA SER A 52 -21.694 2.899 5.347 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.041 1.272 4.556 1.00 0.00 H new ATOM 0 HB3 SER A 52 -20.059 0.439 6.098 1.00 0.00 H new ATOM 0 HG SER A 52 -21.405 -0.603 4.521 1.00 0.00 H new