USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -151:sc= -5.29! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.611 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.57 K(o=-13,f=-16) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.75 K(o=-13,f=-14!) USER MOD Single : A 16 THR OG1 : rot -28:sc= 0.486 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -26:sc= 0.811 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -80:sc= 0.549 USER MOD Single : A 29 SER OG : rot 79:sc= 1.2 USER MOD Single : A 30 MET CE :methyl 180:sc= -0.255 (180deg=-0.255) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.93! F(o=-2.5,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.283 -5.222 -4.462 1.00 0.00 N ATOM 134 CA PHE A 13 -5.573 -4.481 -5.498 1.00 0.00 C ATOM 135 C PHE A 13 -4.101 -4.311 -5.134 1.00 0.00 C ATOM 136 O PHE A 13 -3.771 -3.817 -4.057 1.00 0.00 O ATOM 137 CB PHE A 13 -6.220 -3.109 -5.707 1.00 0.00 C ATOM 138 CG PHE A 13 -7.635 -3.183 -6.204 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.608 -3.842 -5.469 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.993 -2.593 -7.405 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.911 -3.912 -5.924 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.295 -2.660 -7.866 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.255 -3.319 -7.123 1.00 0.00 C ATOM 0 HA PHE A 13 -5.636 -5.051 -6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.202 -2.561 -4.765 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.623 -2.539 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.345 -4.306 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.246 -2.075 -7.988 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.660 -4.430 -5.343 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.561 -2.198 -8.805 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.273 -3.370 -7.479 1.00 0.00 H new ATOM 153 N GLU A 14 -3.222 -4.726 -6.041 1.00 0.00 N ATOM 154 CA GLU A 14 -1.786 -4.622 -5.814 1.00 0.00 C ATOM 155 C GLU A 14 -1.187 -3.481 -6.632 1.00 0.00 C ATOM 156 O GLU A 14 -1.576 -3.254 -7.779 1.00 0.00 O ATOM 157 CB GLU A 14 -1.093 -5.939 -6.173 1.00 0.00 C ATOM 158 CG GLU A 14 0.291 -6.084 -5.565 1.00 0.00 C ATOM 159 CD GLU A 14 0.263 -6.750 -4.202 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.206 -7.996 -4.153 1.00 0.00 O ATOM 161 OE2 GLU A 14 0.298 -6.024 -3.187 1.00 0.00 O ATOM 0 H GLU A 14 -3.479 -5.137 -6.939 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.626 -4.412 -4.756 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.715 -6.770 -5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.014 -6.014 -7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.920 -6.667 -6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.749 -5.099 -5.475 1.00 0.00 H new ATOM 168 N CYS A 15 -0.240 -2.766 -6.035 1.00 0.00 N ATOM 169 CA CYS A 15 0.412 -1.648 -6.705 1.00 0.00 C ATOM 170 C CYS A 15 1.427 -2.145 -7.731 1.00 0.00 C ATOM 171 O CYS A 15 2.420 -2.784 -7.380 1.00 0.00 O ATOM 172 CB CYS A 15 1.105 -0.746 -5.682 1.00 0.00 C ATOM 173 SG CYS A 15 1.656 0.855 -6.354 1.00 0.00 S ATOM 0 H CYS A 15 0.093 -2.941 -5.087 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.354 -1.073 -7.226 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.422 -0.564 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.968 -1.273 -5.274 1.00 0.00 H new ATOM 0 HG CYS A 15 2.692 1.271 -5.689 1.00 0.00 H new ATOM 178 N THR A 16 1.171 -1.848 -9.001 1.00 0.00 N ATOM 179 CA THR A 16 2.060 -2.265 -10.078 1.00 0.00 C ATOM 180 C THR A 16 3.400 -1.543 -9.995 1.00 0.00 C ATOM 181 O THR A 16 4.326 -1.848 -10.746 1.00 0.00 O ATOM 182 CB THR A 16 1.432 -2.001 -11.459 1.00 0.00 C ATOM 183 OG1 THR A 16 2.261 -2.553 -12.488 1.00 0.00 O ATOM 184 CG2 THR A 16 1.249 -0.509 -11.694 1.00 0.00 C ATOM 0 H THR A 16 0.355 -1.320 -9.309 1.00 0.00 H new ATOM 0 HA THR A 16 2.220 -3.337 -9.959 1.00 0.00 H new ATOM 0 HB THR A 16 0.453 -2.480 -11.486 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.192 -2.573 -12.183 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.804 -0.347 -12.676 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.594 -0.097 -10.926 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.218 -0.012 -11.649 1.00 0.00 H new ATOM 192 N GLU A 17 3.496 -0.587 -9.077 1.00 0.00 N ATOM 193 CA GLU A 17 4.724 0.178 -8.897 1.00 0.00 C ATOM 194 C GLU A 17 5.665 -0.525 -7.923 1.00 0.00 C ATOM 195 O GLU A 17 6.781 -0.902 -8.282 1.00 0.00 O ATOM 196 CB GLU A 17 4.405 1.586 -8.390 1.00 0.00 C ATOM 197 CG GLU A 17 3.481 2.369 -9.307 1.00 0.00 C ATOM 198 CD GLU A 17 2.017 2.177 -8.962 1.00 0.00 C ATOM 199 OE1 GLU A 17 1.439 1.152 -9.379 1.00 0.00 O ATOM 200 OE2 GLU A 17 1.450 3.052 -8.274 1.00 0.00 O ATOM 0 H GLU A 17 2.739 -0.324 -8.447 1.00 0.00 H new ATOM 0 HA GLU A 17 5.220 0.253 -9.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.947 1.513 -7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.336 2.139 -8.269 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.729 3.429 -9.247 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.651 2.060 -10.338 1.00 0.00 H new ATOM 207 N CYS A 18 5.207 -0.697 -6.687 1.00 0.00 N ATOM 208 CA CYS A 18 6.006 -1.353 -5.659 1.00 0.00 C ATOM 209 C CYS A 18 5.533 -2.786 -5.435 1.00 0.00 C ATOM 210 O CYS A 18 6.339 -3.713 -5.365 1.00 0.00 O ATOM 211 CB CYS A 18 5.931 -0.569 -4.348 1.00 0.00 C ATOM 212 SG CYS A 18 4.240 -0.350 -3.708 1.00 0.00 S ATOM 0 H CYS A 18 4.286 -0.391 -6.373 1.00 0.00 H new ATOM 0 HA CYS A 18 7.041 -1.380 -6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.529 -1.083 -3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.381 0.412 -4.498 1.00 0.00 H new ATOM 0 HG CYS A 18 4.280 0.323 -2.597 1.00 0.00 H new ATOM 217 N GLY A 19 4.219 -2.960 -5.324 1.00 0.00 N ATOM 218 CA GLY A 19 3.661 -4.282 -5.109 1.00 0.00 C ATOM 219 C GLY A 19 2.875 -4.377 -3.816 1.00 0.00 C ATOM 220 O GLY A 19 2.649 -5.470 -3.296 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -2.209 -5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.011 -4.539 -5.945 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.467 -5.015 -5.095 1.00 0.00 H new ATOM 224 N LYS A 20 2.459 -3.228 -3.294 1.00 0.00 N ATOM 225 CA LYS A 20 1.693 -3.184 -2.053 1.00 0.00 C ATOM 226 C LYS A 20 0.255 -3.636 -2.285 1.00 0.00 C ATOM 227 O LYS A 20 -0.361 -3.285 -3.291 1.00 0.00 O ATOM 228 CB LYS A 20 1.708 -1.769 -1.471 1.00 0.00 C ATOM 229 CG LYS A 20 1.610 -1.734 0.044 1.00 0.00 C ATOM 230 CD LYS A 20 2.279 -0.496 0.617 1.00 0.00 C ATOM 231 CE LYS A 20 1.804 -0.211 2.034 1.00 0.00 C ATOM 232 NZ LYS A 20 2.312 -1.220 3.003 1.00 0.00 N ATOM 0 H LYS A 20 2.639 -2.315 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 20 2.159 -3.867 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.626 -1.268 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.878 -1.202 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.562 -1.753 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.077 -2.627 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.361 -0.632 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.064 0.362 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.137 0.782 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.714 -0.202 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.966 -0.990 3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.973 -2.165 2.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.352 -1.211 3.000 1.00 0.00 H new ATOM 246 N ALA A 21 -0.274 -4.414 -1.347 1.00 0.00 N ATOM 247 CA ALA A 21 -1.641 -4.911 -1.447 1.00 0.00 C ATOM 248 C ALA A 21 -2.586 -4.098 -0.568 1.00 0.00 C ATOM 249 O ALA A 21 -2.341 -3.921 0.625 1.00 0.00 O ATOM 250 CB ALA A 21 -1.698 -6.383 -1.067 1.00 0.00 C ATOM 0 H ALA A 21 0.223 -4.714 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.966 -4.803 -2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.725 -6.740 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.061 -6.957 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.349 -6.508 -0.042 1.00 0.00 H new ATOM 256 N PHE A 22 -3.666 -3.606 -1.166 1.00 0.00 N ATOM 257 CA PHE A 22 -4.648 -2.811 -0.437 1.00 0.00 C ATOM 258 C PHE A 22 -6.030 -3.452 -0.511 1.00 0.00 C ATOM 259 O PHE A 22 -6.483 -3.858 -1.581 1.00 0.00 O ATOM 260 CB PHE A 22 -4.702 -1.389 -1.000 1.00 0.00 C ATOM 261 CG PHE A 22 -3.404 -0.644 -0.874 1.00 0.00 C ATOM 262 CD1 PHE A 22 -3.116 0.084 0.269 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.471 -0.673 -1.899 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.921 0.770 0.388 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.276 0.011 -1.785 1.00 0.00 C ATOM 266 CZ PHE A 22 -1.001 0.734 -0.641 1.00 0.00 C ATOM 0 H PHE A 22 -3.883 -3.744 -2.153 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.342 -2.770 0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.985 -1.434 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.483 -0.832 -0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.833 0.116 1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.681 -1.236 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.708 1.333 1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.557 -0.020 -2.590 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.068 1.270 -0.551 1.00 0.00 H new ATOM 276 N THR A 23 -6.697 -3.540 0.636 1.00 0.00 N ATOM 277 CA THR A 23 -8.026 -4.133 0.704 1.00 0.00 C ATOM 278 C THR A 23 -9.083 -3.177 0.162 1.00 0.00 C ATOM 279 O THR A 23 -10.266 -3.513 0.104 1.00 0.00 O ATOM 280 CB THR A 23 -8.395 -4.523 2.148 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.687 -5.139 2.174 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.391 -3.302 3.055 1.00 0.00 C ATOM 0 H THR A 23 -6.338 -3.208 1.531 1.00 0.00 H new ATOM 0 HA THR A 23 -8.002 -5.032 0.088 1.00 0.00 H new ATOM 0 HB THR A 23 -7.649 -5.229 2.513 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.216 -4.822 1.412 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.654 -3.601 4.069 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.398 -2.852 3.056 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.118 -2.576 2.691 1.00 0.00 H new ATOM 290 N ARG A 24 -8.648 -1.986 -0.234 1.00 0.00 N ATOM 291 CA ARG A 24 -9.558 -0.981 -0.771 1.00 0.00 C ATOM 292 C ARG A 24 -9.053 -0.451 -2.111 1.00 0.00 C ATOM 293 O ARG A 24 -7.848 -0.395 -2.354 1.00 0.00 O ATOM 294 CB ARG A 24 -9.717 0.175 0.219 1.00 0.00 C ATOM 295 CG ARG A 24 -9.798 -0.273 1.669 1.00 0.00 C ATOM 296 CD ARG A 24 -8.421 -0.335 2.310 1.00 0.00 C ATOM 297 NE ARG A 24 -8.498 -0.409 3.767 1.00 0.00 N ATOM 298 CZ ARG A 24 -8.634 0.655 4.550 1.00 0.00 C ATOM 299 NH1 ARG A 24 -8.706 1.868 4.020 1.00 0.00 N ATOM 300 NH2 ARG A 24 -8.696 0.507 5.868 1.00 0.00 N ATOM 0 H ARG A 24 -7.672 -1.693 -0.193 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.528 -1.452 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.876 0.858 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.618 0.735 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.431 0.416 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.270 -1.254 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.884 -1.204 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.847 0.546 2.022 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.444 -1.328 4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.657 1.986 3.008 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.810 2.683 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.639 -0.424 6.280 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.800 1.325 6.469 1.00 0.00 H new ATOM 314 N LYS A 25 -9.984 -0.063 -2.976 1.00 0.00 N ATOM 315 CA LYS A 25 -9.635 0.463 -4.290 1.00 0.00 C ATOM 316 C LYS A 25 -9.308 1.951 -4.212 1.00 0.00 C ATOM 317 O LYS A 25 -8.519 2.466 -5.004 1.00 0.00 O ATOM 318 CB LYS A 25 -10.784 0.235 -5.275 1.00 0.00 C ATOM 319 CG LYS A 25 -10.464 0.670 -6.695 1.00 0.00 C ATOM 320 CD LYS A 25 -10.857 2.118 -6.936 1.00 0.00 C ATOM 321 CE LYS A 25 -10.530 2.555 -8.356 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.651 2.271 -9.295 1.00 0.00 N ATOM 0 H LYS A 25 -10.986 -0.103 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.751 -0.068 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.044 -0.824 -5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.663 0.778 -4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.398 0.545 -6.883 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.990 0.027 -7.401 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.924 2.242 -6.753 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.335 2.761 -6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.309 3.622 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.631 2.041 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.390 2.583 -10.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.845 1.249 -9.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.502 2.782 -8.985 1.00 0.00 H new ATOM 336 N SER A 26 -9.917 2.636 -3.249 1.00 0.00 N ATOM 337 CA SER A 26 -9.692 4.066 -3.069 1.00 0.00 C ATOM 338 C SER A 26 -8.400 4.319 -2.297 1.00 0.00 C ATOM 339 O SER A 26 -7.645 5.239 -2.612 1.00 0.00 O ATOM 340 CB SER A 26 -10.873 4.701 -2.331 1.00 0.00 C ATOM 341 OG SER A 26 -12.092 4.451 -3.010 1.00 0.00 O ATOM 0 H SER A 26 -10.570 2.224 -2.582 1.00 0.00 H new ATOM 0 HA SER A 26 -9.602 4.522 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.929 4.303 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.716 5.776 -2.243 1.00 0.00 H new ATOM 0 HG SER A 26 -12.831 4.865 -2.518 1.00 0.00 H new ATOM 347 N THR A 27 -8.153 3.495 -1.284 1.00 0.00 N ATOM 348 CA THR A 27 -6.954 3.629 -0.466 1.00 0.00 C ATOM 349 C THR A 27 -5.693 3.482 -1.309 1.00 0.00 C ATOM 350 O THR A 27 -4.698 4.172 -1.083 1.00 0.00 O ATOM 351 CB THR A 27 -6.926 2.583 0.665 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.015 2.807 1.567 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.610 2.644 1.426 1.00 0.00 C ATOM 0 H THR A 27 -8.767 2.728 -1.010 1.00 0.00 H new ATOM 0 HA THR A 27 -6.981 4.627 -0.028 1.00 0.00 H new ATOM 0 HB THR A 27 -7.023 1.594 0.217 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.785 3.534 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.614 1.897 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.785 2.444 0.743 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.487 3.635 1.862 1.00 0.00 H new ATOM 361 N LEU A 28 -5.740 2.580 -2.283 1.00 0.00 N ATOM 362 CA LEU A 28 -4.601 2.343 -3.163 1.00 0.00 C ATOM 363 C LEU A 28 -4.428 3.491 -4.152 1.00 0.00 C ATOM 364 O LEU A 28 -3.335 4.035 -4.303 1.00 0.00 O ATOM 365 CB LEU A 28 -4.781 1.025 -3.919 1.00 0.00 C ATOM 366 CG LEU A 28 -4.010 0.896 -5.234 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.515 0.806 -4.970 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.490 -0.319 -6.015 1.00 0.00 C ATOM 0 H LEU A 28 -6.555 2.000 -2.483 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.704 2.282 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.480 0.208 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.842 0.891 -4.128 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.199 1.787 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.983 0.715 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.182 1.706 -4.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.307 -0.067 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.931 -0.396 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.331 -1.219 -5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.552 -0.213 -6.236 1.00 0.00 H new ATOM 380 N SER A 29 -5.517 3.856 -4.823 1.00 0.00 N ATOM 381 CA SER A 29 -5.486 4.939 -5.799 1.00 0.00 C ATOM 382 C SER A 29 -4.702 6.132 -5.261 1.00 0.00 C ATOM 383 O SER A 29 -4.054 6.854 -6.018 1.00 0.00 O ATOM 384 CB SER A 29 -6.909 5.369 -6.160 1.00 0.00 C ATOM 385 OG SER A 29 -7.599 4.331 -6.835 1.00 0.00 O ATOM 0 H SER A 29 -6.431 3.418 -4.708 1.00 0.00 H new ATOM 0 HA SER A 29 -4.987 4.573 -6.696 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.451 5.641 -5.254 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.875 6.258 -6.790 1.00 0.00 H new ATOM 0 HG SER A 29 -7.907 3.666 -6.184 1.00 0.00 H new ATOM 391 N MET A 30 -4.768 6.333 -3.949 1.00 0.00 N ATOM 392 CA MET A 30 -4.065 7.438 -3.309 1.00 0.00 C ATOM 393 C MET A 30 -2.597 7.090 -3.082 1.00 0.00 C ATOM 394 O MET A 30 -1.726 7.958 -3.141 1.00 0.00 O ATOM 395 CB MET A 30 -4.730 7.791 -1.977 1.00 0.00 C ATOM 396 CG MET A 30 -6.161 8.280 -2.123 1.00 0.00 C ATOM 397 SD MET A 30 -6.832 8.936 -0.583 1.00 0.00 S ATOM 398 CE MET A 30 -6.963 7.441 0.393 1.00 0.00 C ATOM 0 H MET A 30 -5.301 5.745 -3.309 1.00 0.00 H new ATOM 0 HA MET A 30 -4.117 8.301 -3.972 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.719 6.913 -1.331 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.141 8.561 -1.479 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.200 9.053 -2.890 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.788 7.458 -2.467 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.364 7.683 1.377 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.628 6.737 -0.107 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.976 6.991 0.504 1.00 0.00 H new ATOM 408 N HIS A 31 -2.330 5.814 -2.821 1.00 0.00 N ATOM 409 CA HIS A 31 -0.967 5.351 -2.585 1.00 0.00 C ATOM 410 C HIS A 31 -0.150 5.387 -3.873 1.00 0.00 C ATOM 411 O HIS A 31 1.019 5.769 -3.866 1.00 0.00 O ATOM 412 CB HIS A 31 -0.979 3.933 -2.015 1.00 0.00 C ATOM 413 CG HIS A 31 0.274 3.163 -2.297 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.373 3.183 -1.465 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.597 2.345 -3.326 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.320 2.413 -1.971 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.874 1.892 -3.100 1.00 0.00 N ATOM 0 H HIS A 31 -3.039 5.083 -2.768 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.502 6.021 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.129 3.985 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.829 3.391 -2.429 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.032 2.095 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.293 2.239 -1.536 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.393 1.257 -3.706 1.00 0.00 H new ATOM 425 N GLN A 32 -0.775 4.986 -4.976 1.00 0.00 N ATOM 426 CA GLN A 32 -0.105 4.972 -6.270 1.00 0.00 C ATOM 427 C GLN A 32 0.451 6.351 -6.611 1.00 0.00 C ATOM 428 O GLN A 32 1.304 6.489 -7.488 1.00 0.00 O ATOM 429 CB GLN A 32 -1.072 4.515 -7.364 1.00 0.00 C ATOM 430 CG GLN A 32 -1.582 3.096 -7.171 1.00 0.00 C ATOM 431 CD GLN A 32 -2.008 2.447 -8.473 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.886 1.454 -8.380 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -1.553 2.832 -9.550 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.744 4.667 -4.999 1.00 0.00 H new ATOM 0 HA GLN A 32 0.726 4.269 -6.212 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.922 5.197 -7.394 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.573 4.585 -8.331 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.801 2.493 -6.707 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.427 3.108 -6.482 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.880 3.598 -9.575 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.849 2.385 -10.418 1.00 0.00 H new ATOM 442 N LYS A 33 -0.037 7.369 -5.911 1.00 0.00 N ATOM 443 CA LYS A 33 0.412 8.738 -6.138 1.00 0.00 C ATOM 444 C LYS A 33 1.849 8.925 -5.663 1.00 0.00 C ATOM 445 O LYS A 33 2.504 9.908 -6.011 1.00 0.00 O ATOM 446 CB LYS A 33 -0.508 9.724 -5.414 1.00 0.00 C ATOM 447 CG LYS A 33 -1.886 9.843 -6.041 1.00 0.00 C ATOM 448 CD LYS A 33 -2.530 11.182 -5.721 1.00 0.00 C ATOM 449 CE LYS A 33 -3.138 11.189 -4.327 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.187 12.237 -4.185 1.00 0.00 N ATOM 0 H LYS A 33 -0.743 7.272 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 33 0.374 8.934 -7.210 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.616 9.411 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.037 10.707 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.806 9.725 -7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.523 9.036 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.784 11.973 -5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.303 11.400 -6.457 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.570 10.211 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.353 11.358 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.577 12.210 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.769 13.173 -4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.948 12.061 -4.872 1.00 0.00 H new ATOM 464 N ILE A 34 2.334 7.977 -4.870 1.00 0.00 N ATOM 465 CA ILE A 34 3.695 8.037 -4.351 1.00 0.00 C ATOM 466 C ILE A 34 4.713 7.708 -5.438 1.00 0.00 C ATOM 467 O ILE A 34 5.912 7.927 -5.266 1.00 0.00 O ATOM 468 CB ILE A 34 3.890 7.067 -3.170 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.058 5.635 -3.681 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.714 7.158 -2.209 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.374 4.637 -2.589 1.00 0.00 C ATOM 0 H ILE A 34 1.805 7.157 -4.572 1.00 0.00 H new ATOM 0 HA ILE A 34 3.856 9.057 -4.003 1.00 0.00 H new ATOM 0 HB ILE A 34 4.795 7.350 -2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.143 5.329 -4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.856 5.614 -4.423 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.867 6.467 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.637 8.175 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.795 6.898 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.480 3.643 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.305 4.919 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.565 4.629 -1.858 1.00 0.00 H new ATOM 483 N HIS A 35 4.226 7.183 -6.558 1.00 0.00 N ATOM 484 CA HIS A 35 5.093 6.827 -7.675 1.00 0.00 C ATOM 485 C HIS A 35 4.878 7.772 -8.853 1.00 0.00 C ATOM 486 O HIS A 35 5.793 8.021 -9.639 1.00 0.00 O ATOM 487 CB HIS A 35 4.833 5.384 -8.110 1.00 0.00 C ATOM 488 CG HIS A 35 4.869 4.402 -6.979 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.039 3.994 -6.374 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.870 3.747 -6.343 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.758 3.130 -5.416 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.448 2.963 -5.376 1.00 0.00 N ATOM 0 H HIS A 35 3.236 6.995 -6.716 1.00 0.00 H new ATOM 0 HA HIS A 35 6.127 6.918 -7.343 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.859 5.330 -8.597 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.577 5.097 -8.853 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.975 4.310 -6.627 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.814 3.826 -6.557 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.477 2.643 -4.774 1.00 0.00 H new