USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD 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= -0.231 X(o=-0.23,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.5!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 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 -160:sc= -1.1 USER MOD ----------------------------------------------------------------- ATOM 152 N LYS A 8 22.699 4.367 12.011 1.00 0.00 N ATOM 153 CA LYS A 8 22.084 5.096 10.899 1.00 0.00 C ATOM 154 C LYS A 8 22.810 4.852 9.574 1.00 0.00 C ATOM 155 O LYS A 8 22.265 5.120 8.504 1.00 0.00 O ATOM 156 CB LYS A 8 22.059 6.595 11.202 1.00 0.00 C ATOM 157 CG LYS A 8 21.193 7.394 10.241 1.00 0.00 C ATOM 158 CD LYS A 8 21.837 8.725 9.880 1.00 0.00 C ATOM 159 CE LYS A 8 21.874 8.938 8.374 1.00 0.00 C ATOM 160 NZ LYS A 8 21.321 10.265 7.987 1.00 0.00 N ATOM 0 HA LYS A 8 21.066 4.721 10.793 1.00 0.00 H new ATOM 0 HB2 LYS A 8 21.695 6.746 12.218 1.00 0.00 H new ATOM 0 HB3 LYS A 8 23.078 6.982 11.168 1.00 0.00 H new ATOM 0 HG2 LYS A 8 21.024 6.813 9.334 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.217 7.572 10.692 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.283 9.538 10.350 1.00 0.00 H new ATOM 0 HD3 LYS A 8 22.851 8.759 10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.902 8.856 8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.304 8.150 7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.364 10.371 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.332 10.334 8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.880 11.018 8.436 1.00 0.00 H new ATOM 174 N ARG A 9 24.031 4.331 9.642 1.00 0.00 N ATOM 175 CA ARG A 9 24.799 4.043 8.438 1.00 0.00 C ATOM 176 C ARG A 9 24.193 2.861 7.681 1.00 0.00 C ATOM 177 O ARG A 9 24.559 2.591 6.537 1.00 0.00 O ATOM 178 CB ARG A 9 26.258 3.747 8.799 1.00 0.00 C ATOM 179 CG ARG A 9 27.245 4.735 8.201 1.00 0.00 C ATOM 180 CD ARG A 9 27.150 4.767 6.683 1.00 0.00 C ATOM 181 NE ARG A 9 28.149 5.654 6.092 1.00 0.00 N ATOM 182 CZ ARG A 9 28.094 6.983 6.161 1.00 0.00 C ATOM 183 NH1 ARG A 9 27.092 7.579 6.795 1.00 0.00 N ATOM 184 NH2 ARG A 9 29.044 7.716 5.596 1.00 0.00 N ATOM 0 H ARG A 9 24.507 4.101 10.514 1.00 0.00 H new ATOM 0 HA ARG A 9 24.766 4.920 7.791 1.00 0.00 H new ATOM 0 HB2 ARG A 9 26.363 3.753 9.884 1.00 0.00 H new ATOM 0 HB3 ARG A 9 26.511 2.743 8.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 27.052 5.731 8.600 1.00 0.00 H new ATOM 0 HG3 ARG A 9 28.258 4.464 8.498 1.00 0.00 H new ATOM 0 HD2 ARG A 9 27.282 3.759 6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 9 26.153 5.096 6.389 1.00 0.00 H new ATOM 0 HE ARG A 9 28.934 5.231 5.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 26.360 7.019 7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 9 27.054 8.597 6.845 1.00 0.00 H new ATOM 0 HH21 ARG A 9 29.817 7.262 5.109 1.00 0.00 H new ATOM 0 HH22 ARG A 9 29.002 8.734 5.649 1.00 0.00 H new ATOM 198 N THR A 10 23.266 2.156 8.329 1.00 0.00 N ATOM 199 CA THR A 10 22.608 1.003 7.728 1.00 0.00 C ATOM 200 C THR A 10 21.341 1.416 6.983 1.00 0.00 C ATOM 201 O THR A 10 21.130 1.033 5.832 1.00 0.00 O ATOM 202 CB THR A 10 22.275 -0.026 8.813 1.00 0.00 C ATOM 203 OG1 THR A 10 22.250 -1.337 8.276 1.00 0.00 O ATOM 204 CG2 THR A 10 20.945 0.215 9.500 1.00 0.00 C ATOM 0 H THR A 10 22.954 2.368 9.277 1.00 0.00 H new ATOM 0 HA THR A 10 23.290 0.557 7.004 1.00 0.00 H new ATOM 0 HB THR A 10 23.067 0.085 9.554 1.00 0.00 H new ATOM 0 HG1 THR A 10 22.037 -1.978 8.987 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.781 -0.554 10.255 1.00 0.00 H new ATOM 0 HG22 THR A 10 20.954 1.195 9.977 1.00 0.00 H new ATOM 0 HG23 THR A 10 20.143 0.178 8.763 1.00 0.00 H new ATOM 212 N LEU A 11 20.495 2.196 7.655 1.00 0.00 N ATOM 213 CA LEU A 11 19.244 2.657 7.065 1.00 0.00 C ATOM 214 C LEU A 11 19.502 3.374 5.748 1.00 0.00 C ATOM 215 O LEU A 11 18.605 3.503 4.915 1.00 0.00 O ATOM 216 CB LEU A 11 18.499 3.582 8.031 1.00 0.00 C ATOM 217 CG LEU A 11 19.329 4.731 8.606 1.00 0.00 C ATOM 218 CD1 LEU A 11 19.614 5.772 7.533 1.00 0.00 C ATOM 219 CD2 LEU A 11 18.613 5.363 9.788 1.00 0.00 C ATOM 0 H LEU A 11 20.655 2.521 8.609 1.00 0.00 H new ATOM 0 HA LEU A 11 18.622 1.784 6.869 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.636 4.002 7.514 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.115 2.984 8.857 1.00 0.00 H new ATOM 0 HG LEU A 11 20.280 4.330 8.955 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.205 6.582 7.960 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.168 5.310 6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.673 6.171 7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.217 6.179 10.185 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.648 5.751 9.463 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.460 4.613 10.564 1.00 0.00 H new ATOM 231 N ARG A 12 20.735 3.835 5.559 1.00 0.00 N ATOM 232 CA ARG A 12 21.102 4.526 4.341 1.00 0.00 C ATOM 233 C ARG A 12 21.062 3.578 3.143 1.00 0.00 C ATOM 234 O ARG A 12 21.078 4.018 1.994 1.00 0.00 O ATOM 235 CB ARG A 12 22.495 5.143 4.487 1.00 0.00 C ATOM 236 CG ARG A 12 22.513 6.647 4.267 1.00 0.00 C ATOM 237 CD ARG A 12 23.921 7.214 4.354 1.00 0.00 C ATOM 238 NE ARG A 12 23.946 8.504 5.041 1.00 0.00 N ATOM 239 CZ ARG A 12 24.834 9.467 4.790 1.00 0.00 C ATOM 240 NH1 ARG A 12 25.780 9.292 3.875 1.00 0.00 N ATOM 241 NH2 ARG A 12 24.776 10.610 5.459 1.00 0.00 N ATOM 0 H ARG A 12 21.491 3.740 6.237 1.00 0.00 H new ATOM 0 HA ARG A 12 20.379 5.323 4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 12 22.879 4.924 5.483 1.00 0.00 H new ATOM 0 HB3 ARG A 12 23.171 4.670 3.774 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.089 6.876 3.290 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.880 7.131 5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 12 24.565 6.509 4.881 1.00 0.00 H new ATOM 0 HD3 ARG A 12 24.329 7.329 3.350 1.00 0.00 H new ATOM 0 HE ARG A 12 23.241 8.679 5.757 1.00 0.00 H new ATOM 0 HH11 ARG A 12 25.832 8.415 3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 12 26.454 10.035 3.690 1.00 0.00 H new ATOM 0 HH21 ARG A 12 24.053 10.752 6.164 1.00 0.00 H new ATOM 0 HH22 ARG A 12 25.454 11.348 5.268 1.00 0.00 H new ATOM 255 N ARG A 13 21.010 2.276 3.418 1.00 0.00 N ATOM 256 CA ARG A 13 20.967 1.276 2.360 1.00 0.00 C ATOM 257 C ARG A 13 19.572 1.196 1.739 1.00 0.00 C ATOM 258 O ARG A 13 19.436 0.999 0.532 1.00 0.00 O ATOM 259 CB ARG A 13 21.402 -0.094 2.900 1.00 0.00 C ATOM 260 CG ARG A 13 20.339 -0.811 3.721 1.00 0.00 C ATOM 261 CD ARG A 13 19.649 -1.896 2.911 1.00 0.00 C ATOM 262 NE ARG A 13 18.420 -2.358 3.550 1.00 0.00 N ATOM 263 CZ ARG A 13 17.857 -3.541 3.311 1.00 0.00 C ATOM 264 NH1 ARG A 13 18.405 -4.383 2.444 1.00 0.00 N ATOM 265 NH2 ARG A 13 16.741 -3.883 3.940 1.00 0.00 N ATOM 0 H ARG A 13 20.997 1.892 4.363 1.00 0.00 H new ATOM 0 HA ARG A 13 21.665 1.576 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.685 -0.729 2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 13 22.292 0.037 3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.797 -1.252 4.606 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.600 -0.090 4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.419 -1.515 1.916 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.328 -2.738 2.780 1.00 0.00 H new ATOM 0 HE ARG A 13 17.965 -1.737 4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.263 -4.126 1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.968 -5.287 2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.314 -3.240 4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.310 -4.789 3.757 1.00 0.00 H new ATOM 279 N LEU A 14 18.538 1.352 2.565 1.00 0.00 N ATOM 280 CA LEU A 14 17.164 1.298 2.078 1.00 0.00 C ATOM 281 C LEU A 14 16.845 2.507 1.201 1.00 0.00 C ATOM 282 O LEU A 14 16.329 2.362 0.093 1.00 0.00 O ATOM 283 CB LEU A 14 16.187 1.235 3.255 1.00 0.00 C ATOM 284 CG LEU A 14 15.020 0.260 3.077 1.00 0.00 C ATOM 285 CD1 LEU A 14 14.253 0.101 4.381 1.00 0.00 C ATOM 286 CD2 LEU A 14 14.095 0.734 1.967 1.00 0.00 C ATOM 0 H LEU A 14 18.626 1.516 3.568 1.00 0.00 H new ATOM 0 HA LEU A 14 17.056 0.397 1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.740 0.956 4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.784 2.233 3.427 1.00 0.00 H new ATOM 0 HG LEU A 14 15.424 -0.713 2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 14 13.427 -0.596 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.921 -0.284 5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 14 13.860 1.069 4.692 1.00 0.00 H new ATOM 0 HD21 LEU A 14 13.271 0.029 1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.699 1.718 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 14 14.651 0.795 1.031 1.00 0.00 H new ATOM 298 N LEU A 15 17.154 3.699 1.706 1.00 0.00 N ATOM 299 CA LEU A 15 16.898 4.933 0.969 1.00 0.00 C ATOM 300 C LEU A 15 17.607 4.923 -0.381 1.00 0.00 C ATOM 301 O LEU A 15 17.016 5.260 -1.406 1.00 0.00 O ATOM 302 CB LEU A 15 17.357 6.145 1.785 1.00 0.00 C ATOM 303 CG LEU A 15 16.798 6.218 3.206 1.00 0.00 C ATOM 304 CD1 LEU A 15 17.554 7.254 4.021 1.00 0.00 C ATOM 305 CD2 LEU A 15 15.312 6.538 3.178 1.00 0.00 C ATOM 0 H LEU A 15 17.582 3.836 2.622 1.00 0.00 H new ATOM 0 HA LEU A 15 15.824 5.002 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.446 6.136 1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.072 7.052 1.252 1.00 0.00 H new ATOM 0 HG LEU A 15 16.930 5.245 3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.144 7.293 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.608 6.981 4.068 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.453 8.232 3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.931 6.586 4.198 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.156 7.498 2.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.782 5.759 2.629 1.00 0.00 H new ATOM 317 N GLN A 16 18.877 4.534 -0.372 1.00 0.00 N ATOM 318 CA GLN A 16 19.669 4.480 -1.596 1.00 0.00 C ATOM 319 C GLN A 16 19.359 3.220 -2.402 1.00 0.00 C ATOM 320 O GLN A 16 19.705 3.128 -3.579 1.00 0.00 O ATOM 321 CB GLN A 16 21.160 4.529 -1.262 1.00 0.00 C ATOM 322 CG GLN A 16 21.624 5.879 -0.737 1.00 0.00 C ATOM 323 CD GLN A 16 22.108 6.799 -1.842 1.00 0.00 C ATOM 324 OE1 GLN A 16 23.310 6.997 -2.017 1.00 0.00 O ATOM 325 NE2 GLN A 16 21.171 7.365 -2.593 1.00 0.00 N ATOM 0 H GLN A 16 19.380 4.251 0.469 1.00 0.00 H new ATOM 0 HA GLN A 16 19.406 5.346 -2.203 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.382 3.764 -0.518 1.00 0.00 H new ATOM 0 HB3 GLN A 16 21.732 4.280 -2.156 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.804 6.359 -0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.428 5.728 -0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 16 20.186 7.172 -2.411 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.436 7.993 -3.352 1.00 0.00 H new ATOM 334 N GLU A 17 18.706 2.250 -1.764 1.00 0.00 N ATOM 335 CA GLU A 17 18.353 0.997 -2.428 1.00 0.00 C ATOM 336 C GLU A 17 17.669 1.258 -3.769 1.00 0.00 C ATOM 337 O GLU A 17 17.743 0.438 -4.683 1.00 0.00 O ATOM 338 CB GLU A 17 17.438 0.161 -1.530 1.00 0.00 C ATOM 339 CG GLU A 17 17.810 -1.311 -1.485 1.00 0.00 C ATOM 340 CD GLU A 17 16.642 -2.195 -1.096 1.00 0.00 C ATOM 341 OE1 GLU A 17 15.531 -1.977 -1.623 1.00 0.00 O ATOM 342 OE2 GLU A 17 16.838 -3.107 -0.265 1.00 0.00 O ATOM 0 H GLU A 17 18.411 2.308 -0.789 1.00 0.00 H new ATOM 0 HA GLU A 17 19.274 0.445 -2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 17.467 0.566 -0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 17 16.411 0.257 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 17 18.184 -1.618 -2.462 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.623 -1.455 -0.773 1.00 0.00 H new ATOM 349 N ARG A 18 17.003 2.406 -3.874 1.00 0.00 N ATOM 350 CA ARG A 18 16.299 2.781 -5.097 1.00 0.00 C ATOM 351 C ARG A 18 17.261 3.000 -6.268 1.00 0.00 C ATOM 352 O ARG A 18 16.824 3.234 -7.395 1.00 0.00 O ATOM 353 CB ARG A 18 15.477 4.050 -4.860 1.00 0.00 C ATOM 354 CG ARG A 18 16.323 5.285 -4.590 1.00 0.00 C ATOM 355 CD ARG A 18 15.752 6.515 -5.279 1.00 0.00 C ATOM 356 NE ARG A 18 16.136 7.750 -4.599 1.00 0.00 N ATOM 357 CZ ARG A 18 15.708 8.958 -4.956 1.00 0.00 C ATOM 358 NH1 ARG A 18 14.883 9.101 -5.987 1.00 0.00 N ATOM 359 NH2 ARG A 18 16.106 10.029 -4.283 1.00 0.00 N ATOM 0 H ARG A 18 16.936 3.094 -3.124 1.00 0.00 H new ATOM 0 HA ARG A 18 15.637 1.956 -5.360 1.00 0.00 H new ATOM 0 HB2 ARG A 18 14.849 4.234 -5.732 1.00 0.00 H new ATOM 0 HB3 ARG A 18 14.808 3.887 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 18 16.378 5.461 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 18 17.342 5.112 -4.937 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.100 6.546 -6.312 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.665 6.441 -5.311 1.00 0.00 H new ATOM 0 HE ARG A 18 16.770 7.682 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.574 8.282 -6.510 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.559 10.030 -6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.741 9.927 -3.491 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.777 10.955 -4.557 1.00 0.00 H new ATOM 556 N ASN A 32 5.306 10.614 -0.235 1.00 0.00 N ATOM 557 CA ASN A 32 4.465 11.718 -0.691 1.00 0.00 C ATOM 558 C ASN A 32 3.424 11.249 -1.706 1.00 0.00 C ATOM 559 O ASN A 32 2.232 11.511 -1.548 1.00 0.00 O ATOM 560 CB ASN A 32 5.330 12.821 -1.304 1.00 0.00 C ATOM 561 CG ASN A 32 4.864 14.208 -0.906 1.00 0.00 C ATOM 562 OD1 ASN A 32 5.673 15.087 -0.611 1.00 0.00 O ATOM 563 ND2 ASN A 32 3.551 14.411 -0.894 1.00 0.00 N ATOM 0 HA ASN A 32 3.935 12.112 0.176 1.00 0.00 H new ATOM 0 HB2 ASN A 32 6.365 12.684 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.312 12.732 -2.390 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.178 15.324 -0.633 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.916 13.654 -1.146 1.00 0.00 H new ATOM 570 N GLN A 33 3.881 10.557 -2.746 1.00 0.00 N ATOM 571 CA GLN A 33 2.981 10.058 -3.782 1.00 0.00 C ATOM 572 C GLN A 33 1.905 9.154 -3.188 1.00 0.00 C ATOM 573 O GLN A 33 0.816 9.023 -3.747 1.00 0.00 O ATOM 574 CB GLN A 33 3.758 9.304 -4.856 1.00 0.00 C ATOM 575 CG GLN A 33 4.953 10.069 -5.400 1.00 0.00 C ATOM 576 CD GLN A 33 4.656 10.753 -6.719 1.00 0.00 C ATOM 577 OE1 GLN A 33 3.695 10.408 -7.409 1.00 0.00 O ATOM 578 NE2 GLN A 33 5.481 11.729 -7.079 1.00 0.00 N ATOM 0 H GLN A 33 4.864 10.330 -2.894 1.00 0.00 H new ATOM 0 HA GLN A 33 2.494 10.920 -4.238 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.103 8.356 -4.443 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.084 9.067 -5.680 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.265 10.816 -4.670 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.790 9.383 -5.531 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.265 11.982 -6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.331 12.225 -7.957 1.00 0.00 H new ATOM 587 N ALA A 34 2.204 8.549 -2.043 1.00 0.00 N ATOM 588 CA ALA A 34 1.249 7.684 -1.371 1.00 0.00 C ATOM 589 C ALA A 34 0.059 8.510 -0.924 1.00 0.00 C ATOM 590 O ALA A 34 -1.085 8.213 -1.266 1.00 0.00 O ATOM 591 CB ALA A 34 1.897 6.986 -0.185 1.00 0.00 C ATOM 0 H ALA A 34 3.100 8.643 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 34 0.912 6.913 -2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.165 6.344 0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.735 6.382 -0.532 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.256 7.732 0.524 1.00 0.00 H new ATOM 597 N LEU A 35 0.348 9.578 -0.188 1.00 0.00 N ATOM 598 CA LEU A 35 -0.685 10.487 0.278 1.00 0.00 C ATOM 599 C LEU A 35 -1.226 11.291 -0.899 1.00 0.00 C ATOM 600 O LEU A 35 -2.371 11.741 -0.891 1.00 0.00 O ATOM 601 CB LEU A 35 -0.136 11.438 1.344 1.00 0.00 C ATOM 602 CG LEU A 35 0.978 10.862 2.223 1.00 0.00 C ATOM 603 CD1 LEU A 35 2.308 11.522 1.899 1.00 0.00 C ATOM 604 CD2 LEU A 35 0.639 11.035 3.698 1.00 0.00 C ATOM 0 H LEU A 35 1.293 9.833 0.098 1.00 0.00 H new ATOM 0 HA LEU A 35 -1.488 9.899 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.240 12.334 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.959 11.751 1.987 1.00 0.00 H new ATOM 0 HG LEU A 35 1.064 9.796 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.088 11.100 2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.556 11.345 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.235 12.595 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.442 10.620 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.524 12.095 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.292 10.514 3.921 1.00 0.00 H new ATOM 616 N LEU A 36 -0.374 11.478 -1.906 1.00 0.00 N ATOM 617 CA LEU A 36 -0.739 12.237 -3.091 1.00 0.00 C ATOM 618 C LEU A 36 -1.918 11.611 -3.833 1.00 0.00 C ATOM 619 O LEU A 36 -2.818 12.320 -4.272 1.00 0.00 O ATOM 620 CB LEU A 36 0.464 12.387 -4.028 1.00 0.00 C ATOM 621 CG LEU A 36 0.679 13.799 -4.576 1.00 0.00 C ATOM 622 CD1 LEU A 36 1.530 14.617 -3.618 1.00 0.00 C ATOM 623 CD2 LEU A 36 1.325 13.745 -5.952 1.00 0.00 C ATOM 0 H LEU A 36 0.577 11.110 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.052 13.226 -2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.363 12.079 -3.494 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.341 11.702 -4.867 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.293 14.283 -4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.673 15.619 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.028 14.684 -2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.499 14.135 -3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.470 14.759 -6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.290 13.243 -5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.679 13.195 -6.636 1.00 0.00 H new ATOM 635 N ARG A 37 -1.911 10.293 -4.018 1.00 0.00 N ATOM 636 CA ARG A 37 -2.993 9.644 -4.751 1.00 0.00 C ATOM 637 C ARG A 37 -3.952 8.883 -3.847 1.00 0.00 C ATOM 638 O ARG A 37 -5.066 8.587 -4.264 1.00 0.00 O ATOM 639 CB ARG A 37 -2.420 8.697 -5.807 1.00 0.00 C ATOM 640 CG ARG A 37 -3.417 8.323 -6.891 1.00 0.00 C ATOM 641 CD ARG A 37 -3.226 6.886 -7.351 1.00 0.00 C ATOM 642 NE ARG A 37 -3.436 6.741 -8.789 1.00 0.00 N ATOM 643 CZ ARG A 37 -2.614 7.233 -9.712 1.00 0.00 C ATOM 644 NH1 ARG A 37 -1.526 7.903 -9.353 1.00 0.00 N ATOM 645 NH2 ARG A 37 -2.880 7.056 -10.999 1.00 0.00 N ATOM 0 H ARG A 37 -1.183 9.664 -3.678 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.566 10.439 -5.229 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.551 9.165 -6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.070 7.788 -5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.432 8.454 -6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.303 8.996 -7.740 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.220 6.554 -7.096 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.920 6.238 -6.816 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.262 6.232 -9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.316 8.043 -8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.900 8.278 -10.065 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.715 6.543 -11.281 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.250 7.433 -11.707 1.00 0.00 H new ATOM 659 N ILE A 38 -3.554 8.570 -2.618 1.00 0.00 N ATOM 660 CA ILE A 38 -4.452 7.842 -1.724 1.00 0.00 C ATOM 661 C ILE A 38 -5.583 8.734 -1.218 1.00 0.00 C ATOM 662 O ILE A 38 -6.751 8.361 -1.271 1.00 0.00 O ATOM 663 CB ILE A 38 -3.716 7.230 -0.515 1.00 0.00 C ATOM 664 CG1 ILE A 38 -4.663 6.315 0.263 1.00 0.00 C ATOM 665 CG2 ILE A 38 -3.171 8.320 0.391 1.00 0.00 C ATOM 666 CD1 ILE A 38 -4.404 4.842 0.039 1.00 0.00 C ATOM 0 H ILE A 38 -2.642 8.801 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.868 7.030 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.875 6.641 -0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.573 6.533 1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.690 6.542 -0.023 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.656 7.866 1.237 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.472 8.942 -0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.994 8.936 0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.113 4.255 0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.523 4.608 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.388 4.599 0.352 1.00 0.00 H new ATOM 678 N LEU A 39 -5.232 9.918 -0.739 1.00 0.00 N ATOM 679 CA LEU A 39 -6.227 10.852 -0.234 1.00 0.00 C ATOM 680 C LEU A 39 -7.166 11.297 -1.349 1.00 0.00 C ATOM 681 O LEU A 39 -8.269 11.767 -1.087 1.00 0.00 O ATOM 682 CB LEU A 39 -5.546 12.072 0.388 1.00 0.00 C ATOM 683 CG LEU A 39 -6.328 12.747 1.518 1.00 0.00 C ATOM 684 CD1 LEU A 39 -7.586 13.407 0.977 1.00 0.00 C ATOM 685 CD2 LEU A 39 -6.678 11.737 2.601 1.00 0.00 C ATOM 0 H LEU A 39 -4.270 10.254 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.811 10.342 0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.572 11.769 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.365 12.807 -0.396 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.698 13.520 1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -8.128 13.881 1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.313 14.160 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.220 12.653 0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.234 12.234 3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.289 10.942 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.762 11.310 3.010 1.00 0.00 H new ATOM 697 N LYS A 40 -6.710 11.170 -2.590 1.00 0.00 N ATOM 698 CA LYS A 40 -7.501 11.583 -3.743 1.00 0.00 C ATOM 699 C LYS A 40 -8.212 10.407 -4.402 1.00 0.00 C ATOM 700 O LYS A 40 -9.358 10.526 -4.835 1.00 0.00 O ATOM 701 CB LYS A 40 -6.602 12.281 -4.761 1.00 0.00 C ATOM 702 CG LYS A 40 -6.276 13.720 -4.398 1.00 0.00 C ATOM 703 CD LYS A 40 -5.624 13.828 -3.024 1.00 0.00 C ATOM 704 CE LYS A 40 -4.157 14.204 -3.130 1.00 0.00 C ATOM 705 NZ LYS A 40 -3.883 15.555 -2.566 1.00 0.00 N ATOM 0 H LYS A 40 -5.795 10.784 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.267 12.272 -3.388 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.673 11.720 -4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.089 12.262 -5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.609 14.142 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.190 14.314 -4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.150 14.575 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.720 12.877 -2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.554 13.463 -2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.852 14.179 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.870 15.771 -2.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.438 16.266 -3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.150 15.572 -1.561 1.00 0.00 H new ATOM 719 N GLU A 41 -7.529 9.274 -4.479 1.00 0.00 N ATOM 720 CA GLU A 41 -8.108 8.083 -5.094 1.00 0.00 C ATOM 721 C GLU A 41 -8.813 7.219 -4.057 1.00 0.00 C ATOM 722 O GLU A 41 -9.404 6.190 -4.384 1.00 0.00 O ATOM 723 CB GLU A 41 -7.023 7.289 -5.825 1.00 0.00 C ATOM 724 CG GLU A 41 -6.164 6.436 -4.908 1.00 0.00 C ATOM 725 CD GLU A 41 -6.518 4.963 -4.972 1.00 0.00 C ATOM 726 OE1 GLU A 41 -7.641 4.640 -5.416 1.00 0.00 O ATOM 727 OE2 GLU A 41 -5.674 4.132 -4.578 1.00 0.00 O ATOM 0 H GLU A 41 -6.580 9.152 -4.127 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.856 8.398 -5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.495 6.646 -6.568 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.381 7.983 -6.367 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.115 6.565 -5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.276 6.787 -3.882 1.00 0.00 H new ATOM 734 N THR A 42 -8.759 7.658 -2.809 1.00 0.00 N ATOM 735 CA THR A 42 -9.401 6.950 -1.720 1.00 0.00 C ATOM 736 C THR A 42 -10.105 7.943 -0.793 1.00 0.00 C ATOM 737 O THR A 42 -10.572 7.577 0.286 1.00 0.00 O ATOM 738 CB THR A 42 -8.366 6.124 -0.955 1.00 0.00 C ATOM 739 OG1 THR A 42 -7.826 5.110 -1.784 1.00 0.00 O ATOM 740 CG2 THR A 42 -8.919 5.454 0.282 1.00 0.00 C ATOM 0 H THR A 42 -8.272 8.509 -2.527 1.00 0.00 H new ATOM 0 HA THR A 42 -10.152 6.270 -2.123 1.00 0.00 H new ATOM 0 HB THR A 42 -7.603 6.838 -0.647 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.165 4.592 -1.279 1.00 0.00 H new ATOM 0 HG21 THR A 42 -8.128 4.886 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.300 6.212 0.967 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.728 4.780 -0.000 1.00 0.00 H new ATOM 748 N GLU A 43 -10.182 9.207 -1.229 1.00 0.00 N ATOM 749 CA GLU A 43 -10.831 10.261 -0.451 1.00 0.00 C ATOM 750 C GLU A 43 -12.138 9.773 0.160 1.00 0.00 C ATOM 751 O GLU A 43 -12.285 9.735 1.381 1.00 0.00 O ATOM 752 CB GLU A 43 -11.109 11.497 -1.321 1.00 0.00 C ATOM 753 CG GLU A 43 -11.562 11.178 -2.738 1.00 0.00 C ATOM 754 CD GLU A 43 -11.169 12.256 -3.731 1.00 0.00 C ATOM 755 OE1 GLU A 43 -10.338 13.118 -3.374 1.00 0.00 O ATOM 756 OE2 GLU A 43 -11.693 12.239 -4.865 1.00 0.00 O ATOM 0 H GLU A 43 -9.800 9.522 -2.121 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.146 10.534 0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.874 12.103 -0.836 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.205 12.103 -1.369 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.129 10.227 -3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.645 11.055 -2.751 1.00 0.00 H new ATOM 763 N PHE A 44 -13.089 9.413 -0.694 1.00 0.00 N ATOM 764 CA PHE A 44 -14.385 8.943 -0.231 1.00 0.00 C ATOM 765 C PHE A 44 -14.404 7.426 -0.080 1.00 0.00 C ATOM 766 O PHE A 44 -15.195 6.885 0.692 1.00 0.00 O ATOM 767 CB PHE A 44 -15.483 9.378 -1.204 1.00 0.00 C ATOM 768 CG PHE A 44 -15.899 10.812 -1.037 1.00 0.00 C ATOM 769 CD1 PHE A 44 -14.961 11.830 -1.088 1.00 0.00 C ATOM 770 CD2 PHE A 44 -17.229 11.141 -0.831 1.00 0.00 C ATOM 771 CE1 PHE A 44 -15.341 13.150 -0.936 1.00 0.00 C ATOM 772 CE2 PHE A 44 -17.615 12.460 -0.678 1.00 0.00 C ATOM 773 CZ PHE A 44 -16.670 13.465 -0.731 1.00 0.00 C ATOM 0 H PHE A 44 -12.985 9.438 -1.708 1.00 0.00 H new ATOM 0 HA PHE A 44 -14.569 9.386 0.748 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -15.133 9.226 -2.225 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -16.354 8.737 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -13.920 11.589 -1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.972 10.359 -0.789 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -14.600 13.934 -0.977 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -18.655 12.704 -0.517 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.969 14.496 -0.612 1.00 0.00 H new ATOM 783 N LYS A 45 -13.547 6.738 -0.828 1.00 0.00 N ATOM 784 CA LYS A 45 -13.495 5.281 -0.769 1.00 0.00 C ATOM 785 C LYS A 45 -13.326 4.776 0.666 1.00 0.00 C ATOM 786 O LYS A 45 -14.119 3.967 1.145 1.00 0.00 O ATOM 787 CB LYS A 45 -12.351 4.755 -1.641 1.00 0.00 C ATOM 788 CG LYS A 45 -12.293 5.381 -3.027 1.00 0.00 C ATOM 789 CD LYS A 45 -13.629 5.278 -3.746 1.00 0.00 C ATOM 790 CE LYS A 45 -13.703 6.239 -4.922 1.00 0.00 C ATOM 791 NZ LYS A 45 -15.079 6.770 -5.119 1.00 0.00 N ATOM 0 H LYS A 45 -12.884 7.161 -1.477 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.445 4.905 -1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.405 4.938 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -12.454 3.675 -1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.005 6.429 -2.941 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.522 4.886 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.776 4.257 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.437 5.493 -3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.014 7.068 -4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.377 5.729 -5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.087 7.421 -5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.732 5.982 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.381 7.279 -4.264 1.00 0.00 H new ATOM 805 N LYS A 46 -12.271 5.234 1.330 1.00 0.00 N ATOM 806 CA LYS A 46 -11.974 4.804 2.694 1.00 0.00 C ATOM 807 C LYS A 46 -13.035 5.241 3.705 1.00 0.00 C ATOM 808 O LYS A 46 -13.325 4.506 4.647 1.00 0.00 O ATOM 809 CB LYS A 46 -10.602 5.321 3.133 1.00 0.00 C ATOM 810 CG LYS A 46 -10.482 6.838 3.115 1.00 0.00 C ATOM 811 CD LYS A 46 -9.939 7.372 4.432 1.00 0.00 C ATOM 812 CE LYS A 46 -8.844 8.404 4.207 1.00 0.00 C ATOM 813 NZ LYS A 46 -7.518 7.766 3.978 1.00 0.00 N ATOM 0 H LYS A 46 -11.605 5.904 0.946 1.00 0.00 H new ATOM 0 HA LYS A 46 -11.973 3.714 2.677 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -10.394 4.961 4.141 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -9.839 4.898 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.825 7.142 2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.459 7.279 2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.750 7.820 5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.546 6.547 5.026 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.101 9.025 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.784 9.065 5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.799 8.503 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.260 7.194 4.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.567 7.155 3.138 1.00 0.00 H new ATOM 827 N ILE A 47 -13.596 6.437 3.534 1.00 0.00 N ATOM 828 CA ILE A 47 -14.598 6.936 4.476 1.00 0.00 C ATOM 829 C ILE A 47 -15.968 6.297 4.264 1.00 0.00 C ATOM 830 O ILE A 47 -16.556 5.767 5.205 1.00 0.00 O ATOM 831 CB ILE A 47 -14.729 8.474 4.432 1.00 0.00 C ATOM 832 CG1 ILE A 47 -15.088 8.957 3.028 1.00 0.00 C ATOM 833 CG2 ILE A 47 -13.438 9.122 4.904 1.00 0.00 C ATOM 834 CD1 ILE A 47 -16.572 9.162 2.819 1.00 0.00 C ATOM 0 H ILE A 47 -13.379 7.070 2.765 1.00 0.00 H new ATOM 0 HA ILE A 47 -14.236 6.648 5.463 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.537 8.767 5.102 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -14.569 9.895 2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.724 8.233 2.299 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -13.541 10.207 4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -13.227 8.810 5.927 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.618 8.814 4.255 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -16.752 9.505 1.800 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -17.096 8.220 2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -16.939 9.909 3.523 1.00 0.00 H new ATOM 846 N LYS A 48 -16.482 6.347 3.036 1.00 0.00 N ATOM 847 CA LYS A 48 -17.789 5.766 2.731 1.00 0.00 C ATOM 848 C LYS A 48 -17.922 4.382 3.361 1.00 0.00 C ATOM 849 O LYS A 48 -18.986 4.003 3.852 1.00 0.00 O ATOM 850 CB LYS A 48 -17.990 5.674 1.217 1.00 0.00 C ATOM 851 CG LYS A 48 -18.263 7.016 0.560 1.00 0.00 C ATOM 852 CD LYS A 48 -18.928 6.848 -0.797 1.00 0.00 C ATOM 853 CE LYS A 48 -20.426 6.624 -0.660 1.00 0.00 C ATOM 854 NZ LYS A 48 -21.210 7.647 -1.407 1.00 0.00 N ATOM 0 H LYS A 48 -16.016 6.782 2.239 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.558 6.415 3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -17.101 5.232 0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -18.821 5.001 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -18.902 7.616 1.208 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -17.327 7.562 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -18.746 7.734 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -18.479 6.004 -1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -20.680 5.631 -1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -20.703 6.652 0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -22.226 7.460 -1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -20.987 8.593 -1.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -20.965 7.603 -2.417 1.00 0.00 H new ATOM 868 N VAL A 49 -16.822 3.642 3.345 1.00 0.00 N ATOM 869 CA VAL A 49 -16.779 2.300 3.914 1.00 0.00 C ATOM 870 C VAL A 49 -16.930 2.330 5.433 1.00 0.00 C ATOM 871 O VAL A 49 -17.529 1.430 6.023 1.00 0.00 O ATOM 872 CB VAL A 49 -15.466 1.579 3.552 1.00 0.00 C ATOM 873 CG1 VAL A 49 -15.490 0.139 4.041 1.00 0.00 C ATOM 874 CG2 VAL A 49 -15.222 1.636 2.053 1.00 0.00 C ATOM 0 H VAL A 49 -15.939 3.952 2.940 1.00 0.00 H new ATOM 0 HA VAL A 49 -17.618 1.753 3.485 1.00 0.00 H new ATOM 0 HB VAL A 49 -14.644 2.092 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -14.554 -0.351 3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -15.612 0.125 5.124 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -16.322 -0.390 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.291 1.122 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -16.047 1.151 1.531 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -15.153 2.676 1.735 1.00 0.00 H new ATOM 884 N LEU A 50 -16.389 3.368 6.066 1.00 0.00 N ATOM 885 CA LEU A 50 -16.475 3.500 7.519 1.00 0.00 C ATOM 886 C LEU A 50 -17.931 3.496 7.961 1.00 0.00 C ATOM 887 O LEU A 50 -18.262 3.031 9.051 1.00 0.00 O ATOM 888 CB LEU A 50 -15.794 4.786 7.984 1.00 0.00 C ATOM 889 CG LEU A 50 -14.361 4.963 7.493 1.00 0.00 C ATOM 890 CD1 LEU A 50 -13.845 6.351 7.837 1.00 0.00 C ATOM 891 CD2 LEU A 50 -13.459 3.892 8.089 1.00 0.00 C ATOM 0 H LEU A 50 -15.890 4.126 5.600 1.00 0.00 H new ATOM 0 HA LEU A 50 -15.962 2.651 7.972 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -16.386 5.637 7.647 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -15.795 4.808 9.074 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.352 4.855 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -12.821 6.458 7.478 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -14.476 7.102 7.362 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -13.867 6.490 8.918 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -12.440 4.033 7.729 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -13.473 3.968 9.176 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -13.817 2.907 7.790 1.00 0.00 H new ATOM 903 N GLY A 51 -18.799 3.993 7.089 1.00 0.00 N ATOM 904 CA GLY A 51 -20.215 4.013 7.386 1.00 0.00 C ATOM 905 C GLY A 51 -20.930 2.848 6.738 1.00 0.00 C ATOM 906 O GLY A 51 -22.144 2.881 6.539 1.00 0.00 O ATOM 0 H GLY A 51 -18.546 4.383 6.181 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -20.363 3.978 8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -20.649 4.949 7.035 1.00 0.00 H new ATOM 910 N SER A 52 -20.163 1.813 6.405 1.00 0.00 N ATOM 911 CA SER A 52 -20.706 0.624 5.770 1.00 0.00 C ATOM 912 C SER A 52 -21.683 -0.089 6.699 1.00 0.00 C ATOM 913 O SER A 52 -22.865 -0.230 6.386 1.00 0.00 O ATOM 914 CB SER A 52 -19.577 -0.330 5.375 1.00 0.00 C ATOM 915 OG SER A 52 -18.936 0.100 4.187 1.00 0.00 O ATOM 0 H SER A 52 -19.157 1.778 6.568 1.00 0.00 H new ATOM 0 HA SER A 52 -21.242 0.935 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 52 -18.848 -0.390 6.183 1.00 0.00 H new ATOM 0 HB3 SER A 52 -19.978 -1.333 5.232 1.00 0.00 H new ATOM 0 HG SER A 52 -18.455 -0.653 3.784 1.00 0.00 H new