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= -0.0335 K(o=-0.033,f=-1.1) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.524 F(o=-1.5,f=-0.52) USER MOD Single : A 33 GLN : amide:sc= -0.132 K(o=-0.13,f=-1.5!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 4:sc= 0.937 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.427) 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 2.101 -13.047 0.348 1.00 0.00 N ATOM 153 CA LYS A 8 3.303 -13.864 0.480 1.00 0.00 C ATOM 154 C LYS A 8 4.322 -13.525 -0.605 1.00 0.00 C ATOM 155 O LYS A 8 5.486 -13.256 -0.312 1.00 0.00 O ATOM 156 CB LYS A 8 2.943 -15.350 0.416 1.00 0.00 C ATOM 157 CG LYS A 8 2.919 -16.029 1.776 1.00 0.00 C ATOM 158 CD LYS A 8 4.214 -16.776 2.050 1.00 0.00 C ATOM 159 CE LYS A 8 5.359 -15.818 2.340 1.00 0.00 C ATOM 160 NZ LYS A 8 5.390 -15.407 3.771 1.00 0.00 N ATOM 0 HA LYS A 8 3.753 -13.647 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.965 -15.459 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.661 -15.862 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.757 -15.282 2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.080 -16.724 1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.076 -17.447 2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.466 -17.397 1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.305 -16.293 2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.261 -14.934 1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.184 -14.754 3.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.498 -14.931 4.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.509 -16.248 4.371 1.00 0.00 H new ATOM 174 N ARG A 9 3.880 -13.552 -1.859 1.00 0.00 N ATOM 175 CA ARG A 9 4.761 -13.255 -2.985 1.00 0.00 C ATOM 176 C ARG A 9 4.799 -11.758 -3.285 1.00 0.00 C ATOM 177 O ARG A 9 5.751 -11.262 -3.886 1.00 0.00 O ATOM 178 CB ARG A 9 4.309 -14.023 -4.230 1.00 0.00 C ATOM 179 CG ARG A 9 2.815 -13.932 -4.493 1.00 0.00 C ATOM 180 CD ARG A 9 2.083 -15.164 -3.986 1.00 0.00 C ATOM 181 NE ARG A 9 1.879 -16.153 -5.042 1.00 0.00 N ATOM 182 CZ ARG A 9 0.902 -16.084 -5.943 1.00 0.00 C ATOM 183 NH1 ARG A 9 0.040 -15.075 -5.924 1.00 0.00 N ATOM 184 NH2 ARG A 9 0.789 -17.027 -6.870 1.00 0.00 N ATOM 0 H ARG A 9 2.920 -13.776 -2.121 1.00 0.00 H new ATOM 0 HA ARG A 9 5.767 -13.572 -2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.846 -13.640 -5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.587 -15.071 -4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.413 -13.043 -4.007 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.639 -13.818 -5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.652 -15.614 -3.173 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.118 -14.869 -3.575 1.00 0.00 H new ATOM 0 HE ARG A 9 2.523 -16.942 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.124 -14.346 -5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.706 -15.029 -6.618 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.450 -17.803 -6.891 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.041 -16.976 -7.561 1.00 0.00 H new ATOM 198 N THR A 10 3.760 -11.042 -2.867 1.00 0.00 N ATOM 199 CA THR A 10 3.682 -9.605 -3.097 1.00 0.00 C ATOM 200 C THR A 10 4.753 -8.867 -2.298 1.00 0.00 C ATOM 201 O THR A 10 5.461 -8.011 -2.830 1.00 0.00 O ATOM 202 CB THR A 10 2.287 -9.087 -2.728 1.00 0.00 C ATOM 203 OG1 THR A 10 1.794 -8.220 -3.734 1.00 0.00 O ATOM 204 CG2 THR A 10 2.237 -8.335 -1.413 1.00 0.00 C ATOM 0 H THR A 10 2.961 -11.434 -2.368 1.00 0.00 H new ATOM 0 HA THR A 10 3.860 -9.416 -4.156 1.00 0.00 H new ATOM 0 HB THR A 10 1.672 -9.982 -2.631 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.902 -7.901 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.217 -8.001 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.560 -8.992 -0.606 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.898 -7.470 -1.463 1.00 0.00 H new ATOM 212 N LEU A 11 4.862 -9.205 -1.015 1.00 0.00 N ATOM 213 CA LEU A 11 5.842 -8.574 -0.138 1.00 0.00 C ATOM 214 C LEU A 11 7.228 -8.596 -0.769 1.00 0.00 C ATOM 215 O LEU A 11 8.079 -7.767 -0.447 1.00 0.00 O ATOM 216 CB LEU A 11 5.875 -9.279 1.220 1.00 0.00 C ATOM 217 CG LEU A 11 5.979 -10.804 1.156 1.00 0.00 C ATOM 218 CD1 LEU A 11 7.424 -11.234 0.960 1.00 0.00 C ATOM 219 CD2 LEU A 11 5.400 -11.428 2.417 1.00 0.00 C ATOM 0 H LEU A 11 4.284 -9.912 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 11 5.545 -7.536 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.721 -8.896 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.973 -9.014 1.772 1.00 0.00 H new ATOM 0 HG LEU A 11 5.401 -11.154 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.477 -12.322 0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.805 -10.815 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.027 -10.874 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.481 -12.513 2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.952 -11.071 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.351 -11.148 2.513 1.00 0.00 H new ATOM 231 N ARG A 12 7.448 -9.546 -1.674 1.00 0.00 N ATOM 232 CA ARG A 12 8.728 -9.663 -2.347 1.00 0.00 C ATOM 233 C ARG A 12 9.018 -8.413 -3.167 1.00 0.00 C ATOM 234 O ARG A 12 10.172 -8.029 -3.342 1.00 0.00 O ATOM 235 CB ARG A 12 8.745 -10.906 -3.239 1.00 0.00 C ATOM 236 CG ARG A 12 9.890 -11.858 -2.936 1.00 0.00 C ATOM 237 CD ARG A 12 9.732 -13.177 -3.675 1.00 0.00 C ATOM 238 NE ARG A 12 9.937 -14.326 -2.796 1.00 0.00 N ATOM 239 CZ ARG A 12 10.043 -15.580 -3.227 1.00 0.00 C ATOM 240 NH1 ARG A 12 9.964 -15.853 -4.523 1.00 0.00 N ATOM 241 NH2 ARG A 12 10.228 -16.566 -2.358 1.00 0.00 N ATOM 0 H ARG A 12 6.756 -10.241 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 12 9.508 -9.765 -1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.801 -11.438 -3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 12 8.810 -10.594 -4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.835 -11.393 -3.218 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.934 -12.045 -1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.735 -13.230 -4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.445 -13.219 -4.498 1.00 0.00 H new ATOM 0 HE ARG A 12 10.003 -14.157 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.821 -15.099 -5.195 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.046 -16.817 -4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.289 -16.362 -1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.309 -17.528 -2.688 1.00 0.00 H new ATOM 255 N ARG A 13 7.960 -7.771 -3.648 1.00 0.00 N ATOM 256 CA ARG A 13 8.100 -6.550 -4.427 1.00 0.00 C ATOM 257 C ARG A 13 8.349 -5.375 -3.492 1.00 0.00 C ATOM 258 O ARG A 13 9.329 -4.644 -3.634 1.00 0.00 O ATOM 259 CB ARG A 13 6.845 -6.305 -5.266 1.00 0.00 C ATOM 260 CG ARG A 13 6.762 -7.179 -6.505 1.00 0.00 C ATOM 261 CD ARG A 13 6.105 -6.446 -7.665 1.00 0.00 C ATOM 262 NE ARG A 13 4.745 -6.921 -7.912 1.00 0.00 N ATOM 263 CZ ARG A 13 4.085 -6.715 -9.050 1.00 0.00 C ATOM 264 NH1 ARG A 13 4.654 -6.046 -10.045 1.00 0.00 N ATOM 265 NH2 ARG A 13 2.852 -7.181 -9.193 1.00 0.00 N ATOM 0 H ARG A 13 6.997 -8.077 -3.511 1.00 0.00 H new ATOM 0 HA ARG A 13 8.948 -6.655 -5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.965 -6.481 -4.648 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.818 -5.258 -5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.764 -7.496 -6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.195 -8.082 -6.277 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.083 -5.377 -7.453 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.705 -6.580 -8.565 1.00 0.00 H new ATOM 0 HE ARG A 13 4.275 -7.440 -7.170 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.603 -5.686 -9.941 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.143 -5.892 -10.914 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.410 -7.697 -8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.345 -7.024 -10.064 1.00 0.00 H new ATOM 279 N LEU A 14 7.452 -5.214 -2.524 1.00 0.00 N ATOM 280 CA LEU A 14 7.564 -4.142 -1.544 1.00 0.00 C ATOM 281 C LEU A 14 8.945 -4.153 -0.892 1.00 0.00 C ATOM 282 O LEU A 14 9.511 -3.099 -0.598 1.00 0.00 O ATOM 283 CB LEU A 14 6.479 -4.284 -0.474 1.00 0.00 C ATOM 284 CG LEU A 14 5.847 -2.970 -0.015 1.00 0.00 C ATOM 285 CD1 LEU A 14 4.961 -2.392 -1.108 1.00 0.00 C ATOM 286 CD2 LEU A 14 5.048 -3.181 1.263 1.00 0.00 C ATOM 0 H LEU A 14 6.638 -5.815 -2.398 1.00 0.00 H new ATOM 0 HA LEU A 14 7.429 -3.191 -2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.692 -4.933 -0.860 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.909 -4.785 0.393 1.00 0.00 H new ATOM 0 HG LEU A 14 6.646 -2.258 0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.520 -1.457 -0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.559 -2.204 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.168 -3.101 -1.346 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.605 -2.235 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.258 -3.910 1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.708 -3.549 2.048 1.00 0.00 H new ATOM 298 N LEU A 15 9.481 -5.350 -0.665 1.00 0.00 N ATOM 299 CA LEU A 15 10.794 -5.496 -0.044 1.00 0.00 C ATOM 300 C LEU A 15 11.918 -5.412 -1.079 1.00 0.00 C ATOM 301 O LEU A 15 13.086 -5.252 -0.723 1.00 0.00 O ATOM 302 CB LEU A 15 10.881 -6.821 0.717 1.00 0.00 C ATOM 303 CG LEU A 15 10.906 -8.079 -0.155 1.00 0.00 C ATOM 304 CD1 LEU A 15 12.306 -8.330 -0.693 1.00 0.00 C ATOM 305 CD2 LEU A 15 10.414 -9.281 0.639 1.00 0.00 C ATOM 0 H LEU A 15 9.026 -6.232 -0.902 1.00 0.00 H new ATOM 0 HA LEU A 15 10.919 -4.671 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.780 -6.808 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.031 -6.887 1.396 1.00 0.00 H new ATOM 0 HG LEU A 15 10.238 -7.926 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.303 -9.228 -1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.623 -7.478 -1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.997 -8.464 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.437 -10.169 0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.059 -9.435 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.393 -9.102 0.976 1.00 0.00 H new ATOM 317 N GLN A 16 11.564 -5.522 -2.356 1.00 0.00 N ATOM 318 CA GLN A 16 12.551 -5.459 -3.430 1.00 0.00 C ATOM 319 C GLN A 16 12.806 -4.018 -3.861 1.00 0.00 C ATOM 320 O GLN A 16 13.897 -3.682 -4.322 1.00 0.00 O ATOM 321 CB GLN A 16 12.083 -6.281 -4.631 1.00 0.00 C ATOM 322 CG GLN A 16 12.732 -7.652 -4.722 1.00 0.00 C ATOM 323 CD GLN A 16 12.560 -8.287 -6.087 1.00 0.00 C ATOM 324 OE1 GLN A 16 12.577 -7.601 -7.109 1.00 0.00 O ATOM 325 NE2 GLN A 16 12.394 -9.604 -6.112 1.00 0.00 N ATOM 0 H GLN A 16 10.603 -5.655 -2.672 1.00 0.00 H new ATOM 0 HA GLN A 16 13.484 -5.875 -3.049 1.00 0.00 H new ATOM 0 HB2 GLN A 16 11.001 -6.404 -4.577 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.296 -5.726 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 16 13.795 -7.563 -4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.300 -8.306 -3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.386 -10.134 -5.240 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.274 -10.086 -7.003 1.00 0.00 H new ATOM 334 N GLU A 17 11.797 -3.167 -3.703 1.00 0.00 N ATOM 335 CA GLU A 17 11.920 -1.762 -4.071 1.00 0.00 C ATOM 336 C GLU A 17 12.416 -0.924 -2.894 1.00 0.00 C ATOM 337 O GLU A 17 12.522 0.298 -2.994 1.00 0.00 O ATOM 338 CB GLU A 17 10.574 -1.224 -4.563 1.00 0.00 C ATOM 339 CG GLU A 17 10.691 -0.297 -5.763 1.00 0.00 C ATOM 340 CD GLU A 17 9.961 -0.824 -6.983 1.00 0.00 C ATOM 341 OE1 GLU A 17 10.301 -1.935 -7.443 1.00 0.00 O ATOM 342 OE2 GLU A 17 9.051 -0.127 -7.478 1.00 0.00 O ATOM 0 H GLU A 17 10.887 -3.426 -3.323 1.00 0.00 H new ATOM 0 HA GLU A 17 12.652 -1.689 -4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.930 -2.064 -4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.086 -0.690 -3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.291 0.683 -5.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.744 -0.157 -6.007 1.00 0.00 H new ATOM 349 N ARG A 18 12.714 -1.585 -1.777 1.00 0.00 N ATOM 350 CA ARG A 18 13.192 -0.894 -0.586 1.00 0.00 C ATOM 351 C ARG A 18 14.716 -0.789 -0.581 1.00 0.00 C ATOM 352 O ARG A 18 15.280 0.133 0.007 1.00 0.00 O ATOM 353 CB ARG A 18 12.706 -1.620 0.671 1.00 0.00 C ATOM 354 CG ARG A 18 13.384 -2.963 0.909 1.00 0.00 C ATOM 355 CD ARG A 18 14.075 -3.010 2.263 1.00 0.00 C ATOM 356 NE ARG A 18 13.882 -4.294 2.932 1.00 0.00 N ATOM 357 CZ ARG A 18 14.049 -4.482 4.239 1.00 0.00 C ATOM 358 NH1 ARG A 18 14.412 -3.472 5.022 1.00 0.00 N ATOM 359 NH2 ARG A 18 13.853 -5.682 4.767 1.00 0.00 N ATOM 0 H ARG A 18 12.632 -2.596 -1.674 1.00 0.00 H new ATOM 0 HA ARG A 18 12.787 0.118 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.876 -0.980 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.630 -1.776 0.596 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.643 -3.760 0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.114 -3.147 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.141 -2.826 2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.689 -2.210 2.895 1.00 0.00 H new ATOM 0 HE ARG A 18 13.603 -5.094 2.364 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.564 -2.546 4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.538 -3.623 6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.574 -6.462 4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.981 -5.826 5.769 1.00 0.00 H new ATOM 556 N ASN A 32 5.383 10.846 -0.395 1.00 0.00 N ATOM 557 CA ASN A 32 4.384 11.842 -0.779 1.00 0.00 C ATOM 558 C ASN A 32 3.384 11.283 -1.789 1.00 0.00 C ATOM 559 O ASN A 32 2.176 11.470 -1.643 1.00 0.00 O ATOM 560 CB ASN A 32 5.071 13.079 -1.361 1.00 0.00 C ATOM 561 CG ASN A 32 6.109 12.724 -2.409 1.00 0.00 C ATOM 562 OD1 ASN A 32 5.663 12.554 -3.649 1.00 0.00 O flip ATOM 563 ND2 ASN A 32 7.296 12.605 -2.108 1.00 0.00 N flip ATOM 0 HA ASN A 32 3.833 12.118 0.120 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.320 13.734 -1.804 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.548 13.639 -0.556 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.594 12.745 -1.142 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.982 12.367 -2.824 1.00 0.00 H new ATOM 570 N GLN A 33 3.889 10.601 -2.814 1.00 0.00 N ATOM 571 CA GLN A 33 3.027 10.026 -3.845 1.00 0.00 C ATOM 572 C GLN A 33 1.939 9.150 -3.233 1.00 0.00 C ATOM 573 O GLN A 33 0.861 8.994 -3.806 1.00 0.00 O ATOM 574 CB GLN A 33 3.850 9.222 -4.851 1.00 0.00 C ATOM 575 CG GLN A 33 4.277 7.851 -4.348 1.00 0.00 C ATOM 576 CD GLN A 33 5.606 7.406 -4.926 1.00 0.00 C ATOM 577 OE1 GLN A 33 6.144 8.039 -5.834 1.00 0.00 O ATOM 578 NE2 GLN A 33 6.142 6.311 -4.401 1.00 0.00 N ATOM 0 H GLN A 33 4.885 10.433 -2.953 1.00 0.00 H new ATOM 0 HA GLN A 33 2.543 10.851 -4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.268 9.097 -5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.740 9.793 -5.116 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.347 7.873 -3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.511 7.119 -4.604 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.661 5.818 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.035 5.963 -4.749 1.00 0.00 H new ATOM 587 N ALA A 34 2.217 8.597 -2.057 1.00 0.00 N ATOM 588 CA ALA A 34 1.247 7.761 -1.369 1.00 0.00 C ATOM 589 C ALA A 34 0.054 8.605 -0.957 1.00 0.00 C ATOM 590 O ALA A 34 -1.076 8.354 -1.369 1.00 0.00 O ATOM 591 CB ALA A 34 1.881 7.096 -0.155 1.00 0.00 C ATOM 0 H ALA A 34 3.103 8.713 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 34 0.909 6.974 -2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.140 6.474 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.718 6.476 -0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.239 7.861 0.533 1.00 0.00 H new ATOM 597 N LEU A 35 0.324 9.637 -0.171 1.00 0.00 N ATOM 598 CA LEU A 35 -0.721 10.548 0.263 1.00 0.00 C ATOM 599 C LEU A 35 -1.252 11.325 -0.936 1.00 0.00 C ATOM 600 O LEU A 35 -2.406 11.753 -0.954 1.00 0.00 O ATOM 601 CB LEU A 35 -0.184 11.514 1.322 1.00 0.00 C ATOM 602 CG LEU A 35 0.737 10.882 2.368 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.052 11.643 2.456 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.053 10.838 3.727 1.00 0.00 C ATOM 0 H LEU A 35 1.256 9.863 0.178 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.533 9.970 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.358 12.315 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.029 11.974 1.835 1.00 0.00 H new ATOM 0 HG LEU A 35 0.953 9.859 2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.692 11.178 3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.551 11.620 1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.856 12.677 2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.724 10.385 4.457 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.196 11.851 4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.859 10.246 3.656 1.00 0.00 H new ATOM 616 N LEU A 36 -0.388 11.505 -1.936 1.00 0.00 N ATOM 617 CA LEU A 36 -0.747 12.232 -3.146 1.00 0.00 C ATOM 618 C LEU A 36 -1.931 11.584 -3.864 1.00 0.00 C ATOM 619 O LEU A 36 -2.856 12.271 -4.285 1.00 0.00 O ATOM 620 CB LEU A 36 0.458 12.340 -4.085 1.00 0.00 C ATOM 621 CG LEU A 36 0.898 13.772 -4.404 1.00 0.00 C ATOM 622 CD1 LEU A 36 2.414 13.886 -4.371 1.00 0.00 C ATOM 623 CD2 LEU A 36 0.357 14.205 -5.758 1.00 0.00 C ATOM 0 H LEU A 36 0.570 11.154 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.052 13.236 -2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.298 11.808 -3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.219 11.832 -5.019 1.00 0.00 H new ATOM 0 HG LEU A 36 0.489 14.436 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.707 14.911 -4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.778 13.618 -3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.846 13.211 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.679 15.225 -5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.736 13.537 -6.532 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.732 14.164 -5.745 1.00 0.00 H new ATOM 635 N ARG A 37 -1.897 10.269 -4.050 1.00 0.00 N ATOM 636 CA ARG A 37 -2.979 9.594 -4.756 1.00 0.00 C ATOM 637 C ARG A 37 -3.885 8.795 -3.828 1.00 0.00 C ATOM 638 O ARG A 37 -4.956 8.375 -4.243 1.00 0.00 O ATOM 639 CB ARG A 37 -2.412 8.678 -5.840 1.00 0.00 C ATOM 640 CG ARG A 37 -1.450 7.626 -5.307 1.00 0.00 C ATOM 641 CD ARG A 37 -2.053 6.232 -5.375 1.00 0.00 C ATOM 642 NE ARG A 37 -1.024 5.195 -5.417 1.00 0.00 N ATOM 643 CZ ARG A 37 -1.241 3.921 -5.095 1.00 0.00 C ATOM 644 NH1 ARG A 37 -2.447 3.523 -4.709 1.00 0.00 N ATOM 645 NH2 ARG A 37 -0.248 3.044 -5.159 1.00 0.00 N ATOM 0 H ARG A 37 -1.146 9.658 -3.728 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.591 10.374 -5.209 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.236 8.179 -6.350 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.897 9.285 -6.584 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.525 7.652 -5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.189 7.860 -4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.695 6.071 -4.509 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.685 6.152 -6.260 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.084 5.463 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.213 4.194 -4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.607 2.546 -4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.681 3.346 -5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.413 2.068 -4.913 1.00 0.00 H new ATOM 659 N ILE A 38 -3.481 8.583 -2.579 1.00 0.00 N ATOM 660 CA ILE A 38 -4.311 7.819 -1.650 1.00 0.00 C ATOM 661 C ILE A 38 -5.498 8.636 -1.147 1.00 0.00 C ATOM 662 O ILE A 38 -6.641 8.196 -1.230 1.00 0.00 O ATOM 663 CB ILE A 38 -3.486 7.306 -0.450 1.00 0.00 C ATOM 664 CG1 ILE A 38 -2.526 6.216 -0.917 1.00 0.00 C ATOM 665 CG2 ILE A 38 -4.394 6.775 0.654 1.00 0.00 C ATOM 666 CD1 ILE A 38 -1.382 5.962 0.041 1.00 0.00 C ATOM 0 H ILE A 38 -2.601 8.922 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.694 6.963 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.915 8.139 -0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.083 5.290 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.119 6.494 -1.889 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.786 6.420 1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.052 7.573 0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.994 5.952 0.267 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.742 5.175 -0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.800 6.876 0.164 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.779 5.652 1.008 1.00 0.00 H new ATOM 678 N LEU A 39 -5.225 9.825 -0.637 1.00 0.00 N ATOM 679 CA LEU A 39 -6.283 10.690 -0.134 1.00 0.00 C ATOM 680 C LEU A 39 -7.153 11.206 -1.277 1.00 0.00 C ATOM 681 O LEU A 39 -8.242 11.727 -1.051 1.00 0.00 O ATOM 682 CB LEU A 39 -5.685 11.867 0.640 1.00 0.00 C ATOM 683 CG LEU A 39 -6.509 12.336 1.840 1.00 0.00 C ATOM 684 CD1 LEU A 39 -6.642 11.222 2.865 1.00 0.00 C ATOM 685 CD2 LEU A 39 -5.879 13.569 2.469 1.00 0.00 C ATOM 0 H LEU A 39 -4.285 10.214 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.909 10.103 0.539 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.691 11.586 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.558 12.706 -0.045 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.507 12.600 1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.231 11.575 3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.138 10.365 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.652 10.926 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.478 13.889 3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.869 13.331 2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.837 14.372 1.733 1.00 0.00 H new ATOM 697 N LYS A 40 -6.650 11.080 -2.502 1.00 0.00 N ATOM 698 CA LYS A 40 -7.367 11.555 -3.678 1.00 0.00 C ATOM 699 C LYS A 40 -8.101 10.426 -4.381 1.00 0.00 C ATOM 700 O LYS A 40 -9.212 10.608 -4.879 1.00 0.00 O ATOM 701 CB LYS A 40 -6.394 12.223 -4.646 1.00 0.00 C ATOM 702 CG LYS A 40 -5.888 13.571 -4.164 1.00 0.00 C ATOM 703 CD LYS A 40 -5.281 13.483 -2.767 1.00 0.00 C ATOM 704 CE LYS A 40 -3.848 13.966 -2.748 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.658 15.128 -1.837 1.00 0.00 N ATOM 0 H LYS A 40 -5.747 10.652 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.109 12.280 -3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.543 11.561 -4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.885 12.352 -5.611 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.141 13.949 -4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.710 14.287 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.875 14.079 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.322 12.452 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.196 13.151 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.547 14.245 -3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.661 15.425 -1.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.260 15.916 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.920 14.856 -0.868 1.00 0.00 H new ATOM 719 N GLU A 41 -7.472 9.263 -4.429 1.00 0.00 N ATOM 720 CA GLU A 41 -8.065 8.107 -5.083 1.00 0.00 C ATOM 721 C GLU A 41 -8.901 7.293 -4.102 1.00 0.00 C ATOM 722 O GLU A 41 -9.555 6.321 -4.482 1.00 0.00 O ATOM 723 CB GLU A 41 -6.959 7.257 -5.711 1.00 0.00 C ATOM 724 CG GLU A 41 -6.251 6.343 -4.723 1.00 0.00 C ATOM 725 CD GLU A 41 -6.769 4.919 -4.764 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.785 4.636 -4.094 1.00 0.00 O ATOM 727 OE2 GLU A 41 -6.159 4.085 -5.466 1.00 0.00 O ATOM 0 H GLU A 41 -6.552 9.094 -4.023 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.737 8.447 -5.871 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.388 6.651 -6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.224 7.917 -6.172 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.182 6.342 -4.938 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.374 6.740 -3.715 1.00 0.00 H new ATOM 734 N THR A 42 -8.885 7.707 -2.842 1.00 0.00 N ATOM 735 CA THR A 42 -9.644 7.037 -1.802 1.00 0.00 C ATOM 736 C THR A 42 -10.383 8.059 -0.934 1.00 0.00 C ATOM 737 O THR A 42 -11.008 7.698 0.063 1.00 0.00 O ATOM 738 CB THR A 42 -8.709 6.180 -0.946 1.00 0.00 C ATOM 739 OG1 THR A 42 -8.165 5.120 -1.710 1.00 0.00 O ATOM 740 CG2 THR A 42 -9.380 5.570 0.265 1.00 0.00 C ATOM 0 H THR A 42 -8.349 8.511 -2.517 1.00 0.00 H new ATOM 0 HA THR A 42 -10.386 6.389 -2.269 1.00 0.00 H new ATOM 0 HB THR A 42 -7.934 6.864 -0.601 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.460 5.202 -2.641 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.655 4.977 0.822 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.768 6.363 0.904 1.00 0.00 H new ATOM 0 HG23 THR A 42 -10.201 4.930 -0.058 1.00 0.00 H new ATOM 748 N GLU A 43 -10.309 9.339 -1.322 1.00 0.00 N ATOM 749 CA GLU A 43 -10.969 10.415 -0.584 1.00 0.00 C ATOM 750 C GLU A 43 -12.338 9.982 -0.073 1.00 0.00 C ATOM 751 O GLU A 43 -12.575 9.942 1.134 1.00 0.00 O ATOM 752 CB GLU A 43 -11.123 11.666 -1.461 1.00 0.00 C ATOM 753 CG GLU A 43 -11.521 11.374 -2.901 1.00 0.00 C ATOM 754 CD GLU A 43 -10.998 12.416 -3.872 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.126 13.215 -3.474 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.462 12.430 -5.031 1.00 0.00 O ATOM 0 H GLU A 43 -9.796 9.652 -2.146 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.337 10.652 0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.873 12.319 -1.014 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.181 12.215 -1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.142 10.393 -3.187 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.608 11.329 -2.972 1.00 0.00 H new ATOM 763 N PHE A 44 -13.238 9.665 -0.996 1.00 0.00 N ATOM 764 CA PHE A 44 -14.584 9.243 -0.635 1.00 0.00 C ATOM 765 C PHE A 44 -14.691 7.723 -0.562 1.00 0.00 C ATOM 766 O PHE A 44 -15.502 7.190 0.195 1.00 0.00 O ATOM 767 CB PHE A 44 -15.598 9.786 -1.642 1.00 0.00 C ATOM 768 CG PHE A 44 -15.755 11.280 -1.590 1.00 0.00 C ATOM 769 CD1 PHE A 44 -16.399 11.886 -0.522 1.00 0.00 C ATOM 770 CD2 PHE A 44 -15.260 12.076 -2.609 1.00 0.00 C ATOM 771 CE1 PHE A 44 -16.544 13.260 -0.474 1.00 0.00 C ATOM 772 CE2 PHE A 44 -15.403 13.450 -2.566 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.046 14.043 -1.496 1.00 0.00 C ATOM 0 H PHE A 44 -13.059 9.692 -2.000 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.804 9.647 0.353 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.291 9.496 -2.647 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.566 9.320 -1.458 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -16.791 11.279 0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -14.756 11.618 -3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.047 13.721 0.363 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.013 14.060 -3.368 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.159 15.116 -1.460 1.00 0.00 H new ATOM 783 N LYS A 45 -13.882 7.025 -1.362 1.00 0.00 N ATOM 784 CA LYS A 45 -13.908 5.562 -1.390 1.00 0.00 C ATOM 785 C LYS A 45 -13.967 4.963 0.015 1.00 0.00 C ATOM 786 O LYS A 45 -14.939 4.298 0.372 1.00 0.00 O ATOM 787 CB LYS A 45 -12.679 5.022 -2.128 1.00 0.00 C ATOM 788 CG LYS A 45 -12.479 5.620 -3.513 1.00 0.00 C ATOM 789 CD LYS A 45 -13.697 5.402 -4.398 1.00 0.00 C ATOM 790 CE LYS A 45 -13.655 6.289 -5.632 1.00 0.00 C ATOM 791 NZ LYS A 45 -14.064 5.554 -6.861 1.00 0.00 N ATOM 0 H LYS A 45 -13.204 7.447 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.814 5.266 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.791 5.218 -1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.769 3.940 -2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.280 6.688 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.603 5.171 -3.981 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.745 4.356 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.603 5.611 -3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.313 7.145 -5.486 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.646 6.681 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.021 6.195 -7.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.421 4.752 -7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.036 5.202 -6.747 1.00 0.00 H new ATOM 805 N LYS A 46 -12.920 5.190 0.802 1.00 0.00 N ATOM 806 CA LYS A 46 -12.858 4.657 2.159 1.00 0.00 C ATOM 807 C LYS A 46 -14.044 5.122 2.999 1.00 0.00 C ATOM 808 O LYS A 46 -14.626 4.339 3.748 1.00 0.00 O ATOM 809 CB LYS A 46 -11.544 5.060 2.833 1.00 0.00 C ATOM 810 CG LYS A 46 -11.420 6.552 3.102 1.00 0.00 C ATOM 811 CD LYS A 46 -10.168 6.871 3.903 1.00 0.00 C ATOM 812 CE LYS A 46 -9.473 8.117 3.380 1.00 0.00 C ATOM 813 NZ LYS A 46 -8.594 8.736 4.411 1.00 0.00 N ATOM 0 H LYS A 46 -12.105 5.738 0.525 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.903 3.570 2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -11.451 4.522 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -10.712 4.744 2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -11.396 7.093 2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -12.299 6.899 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.432 7.013 4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.482 6.025 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.879 7.860 2.503 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.221 8.842 3.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.479 9.749 4.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.025 8.619 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.663 8.272 4.397 1.00 0.00 H new ATOM 827 N ILE A 47 -14.398 6.398 2.876 1.00 0.00 N ATOM 828 CA ILE A 47 -15.512 6.960 3.634 1.00 0.00 C ATOM 829 C ILE A 47 -16.766 6.114 3.467 1.00 0.00 C ATOM 830 O ILE A 47 -17.341 5.638 4.446 1.00 0.00 O ATOM 831 CB ILE A 47 -15.816 8.411 3.203 1.00 0.00 C ATOM 832 CG1 ILE A 47 -14.556 9.271 3.301 1.00 0.00 C ATOM 833 CG2 ILE A 47 -16.932 9.002 4.057 1.00 0.00 C ATOM 834 CD1 ILE A 47 -13.962 9.319 4.693 1.00 0.00 C ATOM 0 H ILE A 47 -13.930 7.062 2.259 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.214 6.961 4.683 1.00 0.00 H new ATOM 0 HB ILE A 47 -16.148 8.399 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.808 8.885 2.609 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.793 10.286 2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -17.132 10.025 3.738 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.835 8.403 3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -16.628 9.001 5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -13.071 9.947 4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -14.694 9.734 5.387 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -13.693 8.311 5.009 1.00 0.00 H new ATOM 846 N LYS A 48 -17.181 5.920 2.221 1.00 0.00 N ATOM 847 CA LYS A 48 -18.361 5.118 1.932 1.00 0.00 C ATOM 848 C LYS A 48 -18.219 3.739 2.562 1.00 0.00 C ATOM 849 O LYS A 48 -19.175 3.189 3.108 1.00 0.00 O ATOM 850 CB LYS A 48 -18.565 4.988 0.421 1.00 0.00 C ATOM 851 CG LYS A 48 -18.603 6.321 -0.307 1.00 0.00 C ATOM 852 CD LYS A 48 -19.961 6.991 -0.173 1.00 0.00 C ATOM 853 CE LYS A 48 -20.156 7.592 1.210 1.00 0.00 C ATOM 854 NZ LYS A 48 -20.553 9.026 1.143 1.00 0.00 N ATOM 0 H LYS A 48 -16.719 6.306 1.398 1.00 0.00 H new ATOM 0 HA LYS A 48 -19.233 5.616 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -17.761 4.380 0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -19.497 4.455 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.831 6.978 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -18.374 6.167 -1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -20.057 7.773 -0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -20.748 6.262 -0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -20.920 7.029 1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -19.232 7.498 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -20.676 9.398 2.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -19.813 9.569 0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -21.448 9.114 0.621 1.00 0.00 H new ATOM 868 N VAL A 49 -17.012 3.190 2.483 1.00 0.00 N ATOM 869 CA VAL A 49 -16.733 1.877 3.049 1.00 0.00 C ATOM 870 C VAL A 49 -16.875 1.896 4.566 1.00 0.00 C ATOM 871 O VAL A 49 -17.431 0.973 5.160 1.00 0.00 O ATOM 872 CB VAL A 49 -15.316 1.393 2.683 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.102 -0.039 3.148 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.079 1.514 1.184 1.00 0.00 C ATOM 0 H VAL A 49 -16.212 3.634 2.033 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.462 1.187 2.624 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.594 2.029 3.195 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.096 -0.362 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.224 -0.092 4.230 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -15.832 -0.690 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.073 1.168 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -15.809 0.905 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.185 2.556 0.882 1.00 0.00 H new ATOM 884 N LEU A 50 -16.368 2.953 5.187 1.00 0.00 N ATOM 885 CA LEU A 50 -16.442 3.092 6.636 1.00 0.00 C ATOM 886 C LEU A 50 -17.892 3.167 7.098 1.00 0.00 C ATOM 887 O LEU A 50 -18.225 2.739 8.203 1.00 0.00 O ATOM 888 CB LEU A 50 -15.678 4.336 7.085 1.00 0.00 C ATOM 889 CG LEU A 50 -14.189 4.326 6.741 1.00 0.00 C ATOM 890 CD1 LEU A 50 -13.653 5.745 6.639 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.416 3.528 7.779 1.00 0.00 C ATOM 0 H LEU A 50 -15.902 3.726 4.711 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.984 2.213 7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -16.137 5.213 6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.788 4.444 8.164 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.058 3.847 5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -12.591 5.716 6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -14.192 6.282 5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -13.791 6.256 7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.356 3.528 7.523 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.552 3.981 8.761 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.785 2.502 7.798 1.00 0.00 H new ATOM 903 N GLY A 51 -18.752 3.704 6.240 1.00 0.00 N ATOM 904 CA GLY A 51 -20.159 3.815 6.573 1.00 0.00 C ATOM 905 C GLY A 51 -20.979 2.704 5.950 1.00 0.00 C ATOM 906 O GLY A 51 -22.170 2.871 5.690 1.00 0.00 O ATOM 0 H GLY A 51 -18.500 4.064 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -20.278 3.790 7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -20.537 4.779 6.233 1.00 0.00 H new ATOM 910 N SER A 52 -20.334 1.568 5.707 1.00 0.00 N ATOM 911 CA SER A 52 -21.001 0.419 5.108 1.00 0.00 C ATOM 912 C SER A 52 -22.095 -0.113 6.027 1.00 0.00 C ATOM 913 O SER A 52 -23.258 -0.206 5.634 1.00 0.00 O ATOM 914 CB SER A 52 -19.986 -0.686 4.809 1.00 0.00 C ATOM 915 OG SER A 52 -19.684 -1.431 5.976 1.00 0.00 O ATOM 0 H SER A 52 -19.347 1.419 5.917 1.00 0.00 H new ATOM 0 HA SER A 52 -21.461 0.742 4.174 1.00 0.00 H new ATOM 0 HB2 SER A 52 -20.383 -1.351 4.042 1.00 0.00 H new ATOM 0 HB3 SER A 52 -19.073 -0.246 4.408 1.00 0.00 H new ATOM 0 HG SER A 52 -19.034 -2.132 5.758 1.00 0.00 H new