USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 165:sc= -0.92 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.521 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.72 K(o=-11,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.72! X(o=-11!,f=-11) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -172:sc= -1.61 (180deg=-1.95) USER MOD Single : A 32 GLN : amide:sc= -0.617 X(o=-0.62,f=-0.56) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0317 (180deg=-0.0317) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.206 -5.147 -4.361 1.00 0.00 N ATOM 134 CA PHE A 13 -5.493 -4.492 -5.452 1.00 0.00 C ATOM 135 C PHE A 13 -4.013 -4.330 -5.115 1.00 0.00 C ATOM 136 O PHE A 13 -3.661 -3.824 -4.050 1.00 0.00 O ATOM 137 CB PHE A 13 -6.113 -3.124 -5.746 1.00 0.00 C ATOM 138 CG PHE A 13 -7.549 -3.198 -6.181 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.566 -3.283 -5.244 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.881 -3.183 -7.526 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.888 -3.352 -5.641 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.202 -3.252 -7.929 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.206 -3.335 -6.985 1.00 0.00 C ATOM 0 HA PHE A 13 -5.579 -5.121 -6.338 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.044 -2.503 -4.853 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.531 -2.630 -6.524 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.323 -3.295 -4.192 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.099 -3.117 -8.268 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.672 -3.419 -4.901 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.448 -3.241 -8.981 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.239 -3.387 -7.297 1.00 0.00 H new ATOM 153 N GLU A 14 -3.153 -4.763 -6.031 1.00 0.00 N ATOM 154 CA GLU A 14 -1.712 -4.667 -5.830 1.00 0.00 C ATOM 155 C GLU A 14 -1.124 -3.517 -6.643 1.00 0.00 C ATOM 156 O GLU A 14 -1.500 -3.301 -7.796 1.00 0.00 O ATOM 157 CB GLU A 14 -1.032 -5.981 -6.220 1.00 0.00 C ATOM 158 CG GLU A 14 0.433 -6.050 -5.823 1.00 0.00 C ATOM 159 CD GLU A 14 1.183 -7.151 -6.548 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.829 -7.445 -7.709 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.123 -7.719 -5.954 1.00 0.00 O ATOM 0 H GLU A 14 -3.429 -5.183 -6.919 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.531 -4.472 -4.773 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.566 -6.809 -5.753 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.114 -6.117 -7.298 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.908 -5.092 -6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.507 -6.212 -4.748 1.00 0.00 H new ATOM 168 N CYS A 15 -0.200 -2.782 -6.034 1.00 0.00 N ATOM 169 CA CYS A 15 0.440 -1.653 -6.699 1.00 0.00 C ATOM 170 C CYS A 15 1.479 -2.133 -7.708 1.00 0.00 C ATOM 171 O CYS A 15 2.506 -2.701 -7.336 1.00 0.00 O ATOM 172 CB CYS A 15 1.100 -0.735 -5.669 1.00 0.00 C ATOM 173 SG CYS A 15 1.689 0.848 -6.353 1.00 0.00 S ATOM 0 H CYS A 15 0.123 -2.948 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 -1.095 -7.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.387 -0.531 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.942 -1.259 -5.218 1.00 0.00 H new ATOM 0 HG CYS A 15 1.934 1.676 -5.381 1.00 0.00 H new ATOM 178 N THR A 16 1.204 -1.902 -8.988 1.00 0.00 N ATOM 179 CA THR A 16 2.113 -2.312 -10.051 1.00 0.00 C ATOM 180 C THR A 16 3.446 -1.580 -9.946 1.00 0.00 C ATOM 181 O THR A 16 4.402 -1.911 -10.647 1.00 0.00 O ATOM 182 CB THR A 16 1.505 -2.051 -11.442 1.00 0.00 C ATOM 183 OG1 THR A 16 0.168 -2.559 -11.495 1.00 0.00 O ATOM 184 CG2 THR A 16 2.345 -2.702 -12.531 1.00 0.00 C ATOM 0 H THR A 16 0.359 -1.433 -9.314 1.00 0.00 H new ATOM 0 HA THR A 16 2.279 -3.383 -9.930 1.00 0.00 H new ATOM 0 HB THR A 16 1.491 -0.974 -11.612 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.212 -2.388 -12.382 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.896 -2.504 -13.504 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.354 -2.291 -12.507 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.388 -3.778 -12.363 1.00 0.00 H new ATOM 192 N GLU A 17 3.503 -0.585 -9.066 1.00 0.00 N ATOM 193 CA GLU A 17 4.720 0.193 -8.871 1.00 0.00 C ATOM 194 C GLU A 17 5.659 -0.503 -7.890 1.00 0.00 C ATOM 195 O GLU A 17 6.808 -0.802 -8.218 1.00 0.00 O ATOM 196 CB GLU A 17 4.380 1.595 -8.361 1.00 0.00 C ATOM 197 CG GLU A 17 3.332 2.309 -9.199 1.00 0.00 C ATOM 198 CD GLU A 17 3.601 2.200 -10.687 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.423 2.988 -11.200 1.00 0.00 O ATOM 200 OE2 GLU A 17 2.991 1.327 -11.338 1.00 0.00 O ATOM 0 H GLU A 17 2.721 -0.299 -8.477 1.00 0.00 H new ATOM 0 HA GLU A 17 5.225 0.277 -9.833 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.024 1.522 -7.333 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.289 2.196 -8.342 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.350 1.890 -8.980 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.301 3.361 -8.915 1.00 0.00 H new ATOM 207 N CYS A 18 5.162 -0.757 -6.684 1.00 0.00 N ATOM 208 CA CYS A 18 5.955 -1.416 -5.653 1.00 0.00 C ATOM 209 C CYS A 18 5.478 -2.849 -5.433 1.00 0.00 C ATOM 210 O CYS A 18 6.282 -3.760 -5.242 1.00 0.00 O ATOM 211 CB CYS A 18 5.875 -0.634 -4.341 1.00 0.00 C ATOM 212 SG CYS A 18 4.179 -0.388 -3.723 1.00 0.00 S ATOM 0 H CYS A 18 4.213 -0.516 -6.397 1.00 0.00 H new ATOM 0 HA CYS A 18 6.991 -1.444 -5.989 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.454 -1.159 -3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.344 0.340 -4.482 1.00 0.00 H new ATOM 0 HG CYS A 18 3.441 0.111 -4.669 1.00 0.00 H new ATOM 217 N GLY A 19 4.162 -3.040 -5.462 1.00 0.00 N ATOM 218 CA GLY A 19 3.600 -4.363 -5.264 1.00 0.00 C ATOM 219 C GLY A 19 2.797 -4.467 -3.983 1.00 0.00 C ATOM 220 O GLY A 19 2.446 -5.564 -3.548 1.00 0.00 O ATOM 0 H GLY A 19 3.476 -2.302 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.961 -4.613 -6.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.405 -5.097 -5.245 1.00 0.00 H new ATOM 224 N LYS A 20 2.506 -3.322 -3.375 1.00 0.00 N ATOM 225 CA LYS A 20 1.740 -3.287 -2.135 1.00 0.00 C ATOM 226 C LYS A 20 0.279 -3.647 -2.387 1.00 0.00 C ATOM 227 O LYS A 20 -0.321 -3.197 -3.363 1.00 0.00 O ATOM 228 CB LYS A 20 1.831 -1.900 -1.494 1.00 0.00 C ATOM 229 CG LYS A 20 1.718 -1.922 0.021 1.00 0.00 C ATOM 230 CD LYS A 20 1.977 -0.549 0.619 1.00 0.00 C ATOM 231 CE LYS A 20 1.376 -0.425 2.011 1.00 0.00 C ATOM 232 NZ LYS A 20 2.286 -0.967 3.058 1.00 0.00 N ATOM 0 H LYS A 20 2.789 -2.405 -3.721 1.00 0.00 H new ATOM 0 HA LYS A 20 2.165 -4.024 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.780 -1.442 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.041 -1.269 -1.900 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.723 -2.263 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.431 -2.638 0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.051 -0.369 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.554 0.218 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.162 0.623 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.425 -0.957 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.841 -0.864 3.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.470 -1.973 2.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.184 -0.442 3.043 1.00 0.00 H new ATOM 246 N ALA A 21 -0.287 -4.459 -1.501 1.00 0.00 N ATOM 247 CA ALA A 21 -1.678 -4.876 -1.627 1.00 0.00 C ATOM 248 C ALA A 21 -2.583 -4.050 -0.719 1.00 0.00 C ATOM 249 O ALA A 21 -2.279 -3.844 0.456 1.00 0.00 O ATOM 250 CB ALA A 21 -1.817 -6.357 -1.307 1.00 0.00 C ATOM 0 H ALA A 21 0.196 -4.841 -0.688 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.989 -4.708 -2.658 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.861 -6.654 -1.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.208 -6.938 -2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.482 -6.542 -0.286 1.00 0.00 H new ATOM 256 N PHE A 22 -3.696 -3.579 -1.271 1.00 0.00 N ATOM 257 CA PHE A 22 -4.645 -2.774 -0.511 1.00 0.00 C ATOM 258 C PHE A 22 -6.040 -3.391 -0.553 1.00 0.00 C ATOM 259 O PHE A 22 -6.509 -3.823 -1.607 1.00 0.00 O ATOM 260 CB PHE A 22 -4.690 -1.346 -1.061 1.00 0.00 C ATOM 261 CG PHE A 22 -3.349 -0.671 -1.086 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.504 -0.820 -2.174 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.935 0.115 -0.023 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.269 -0.200 -2.199 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.701 0.738 -0.043 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.867 0.581 -1.133 1.00 0.00 C ATOM 0 H PHE A 22 -3.963 -3.741 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.311 -2.747 0.526 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.096 -1.367 -2.072 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.375 -0.753 -0.455 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.814 -1.427 -3.012 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.584 0.243 0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.618 -0.326 -3.052 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.389 1.347 0.793 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.097 1.068 -1.152 1.00 0.00 H new ATOM 276 N THR A 23 -6.698 -3.431 0.601 1.00 0.00 N ATOM 277 CA THR A 23 -8.037 -3.997 0.698 1.00 0.00 C ATOM 278 C THR A 23 -9.087 -3.016 0.190 1.00 0.00 C ATOM 279 O THR A 23 -10.280 -3.318 0.181 1.00 0.00 O ATOM 280 CB THR A 23 -8.378 -4.390 2.148 1.00 0.00 C ATOM 281 OG1 THR A 23 -7.518 -5.450 2.583 1.00 0.00 O ATOM 282 CG2 THR A 23 -9.830 -4.829 2.263 1.00 0.00 C ATOM 0 H THR A 23 -6.325 -3.078 1.482 1.00 0.00 H new ATOM 0 HA THR A 23 -8.047 -4.891 0.075 1.00 0.00 H new ATOM 0 HB THR A 23 -8.228 -3.517 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.740 -5.693 3.506 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.047 -5.102 3.296 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.483 -4.011 1.959 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.002 -5.690 1.617 1.00 0.00 H new ATOM 290 N ARG A 24 -8.635 -1.840 -0.233 1.00 0.00 N ATOM 291 CA ARG A 24 -9.537 -0.813 -0.742 1.00 0.00 C ATOM 292 C ARG A 24 -9.002 -0.215 -2.040 1.00 0.00 C ATOM 293 O ARG A 24 -7.865 0.255 -2.098 1.00 0.00 O ATOM 294 CB ARG A 24 -9.728 0.291 0.300 1.00 0.00 C ATOM 295 CG ARG A 24 -10.870 0.024 1.267 1.00 0.00 C ATOM 296 CD ARG A 24 -10.787 0.925 2.489 1.00 0.00 C ATOM 297 NE ARG A 24 -12.058 0.996 3.204 1.00 0.00 N ATOM 298 CZ ARG A 24 -12.446 0.100 4.105 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.664 -0.929 4.399 1.00 0.00 N ATOM 300 NH2 ARG A 24 -13.617 0.234 4.713 1.00 0.00 N ATOM 0 H ARG A 24 -7.650 -1.575 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.500 -1.280 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.804 0.409 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.910 1.235 -0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.822 0.183 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.846 -1.020 1.581 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.013 0.554 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.488 1.927 2.181 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.682 1.776 3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.763 -1.034 3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.964 -1.616 5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.220 1.025 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.914 -0.454 5.405 1.00 0.00 H new ATOM 314 N LYS A 25 -9.828 -0.237 -3.080 1.00 0.00 N ATOM 315 CA LYS A 25 -9.440 0.303 -4.378 1.00 0.00 C ATOM 316 C LYS A 25 -9.180 1.803 -4.287 1.00 0.00 C ATOM 317 O LYS A 25 -8.350 2.344 -5.018 1.00 0.00 O ATOM 318 CB LYS A 25 -10.530 0.026 -5.416 1.00 0.00 C ATOM 319 CG LYS A 25 -10.064 0.203 -6.850 1.00 0.00 C ATOM 320 CD LYS A 25 -11.215 0.062 -7.832 1.00 0.00 C ATOM 321 CE LYS A 25 -10.713 -0.116 -9.257 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.316 1.182 -9.871 1.00 0.00 N ATOM 0 H LYS A 25 -10.772 -0.623 -3.050 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.519 -0.190 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.894 -0.993 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.373 0.692 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.604 1.184 -6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.297 -0.537 -7.078 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.831 -0.793 -7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.852 0.945 -7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.860 -0.795 -9.260 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.492 -0.581 -9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.980 1.019 -10.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.136 1.821 -9.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.555 1.614 -9.309 1.00 0.00 H new ATOM 336 N SER A 26 -9.893 2.469 -3.385 1.00 0.00 N ATOM 337 CA SER A 26 -9.740 3.908 -3.200 1.00 0.00 C ATOM 338 C SER A 26 -8.443 4.226 -2.463 1.00 0.00 C ATOM 339 O SER A 26 -7.683 5.107 -2.869 1.00 0.00 O ATOM 340 CB SER A 26 -10.932 4.473 -2.425 1.00 0.00 C ATOM 341 OG SER A 26 -10.870 5.887 -2.355 1.00 0.00 O ATOM 0 H SER A 26 -10.582 2.036 -2.771 1.00 0.00 H new ATOM 0 HA SER A 26 -9.702 4.374 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.861 4.170 -2.908 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.946 4.056 -1.418 1.00 0.00 H new ATOM 0 HG SER A 26 -11.643 6.224 -1.856 1.00 0.00 H new ATOM 347 N THR A 27 -8.194 3.503 -1.376 1.00 0.00 N ATOM 348 CA THR A 27 -6.990 3.708 -0.580 1.00 0.00 C ATOM 349 C THR A 27 -5.735 3.543 -1.430 1.00 0.00 C ATOM 350 O THR A 27 -4.800 4.339 -1.336 1.00 0.00 O ATOM 351 CB THR A 27 -6.926 2.726 0.605 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.007 2.980 1.510 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.601 2.853 1.342 1.00 0.00 C ATOM 0 H THR A 27 -8.811 2.770 -1.026 1.00 0.00 H new ATOM 0 HA THR A 27 -7.035 4.727 -0.196 1.00 0.00 H new ATOM 0 HB THR A 27 -7.010 1.712 0.214 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.961 2.351 2.260 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.579 2.150 2.175 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.782 2.631 0.658 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.492 3.869 1.722 1.00 0.00 H new ATOM 361 N LEU A 28 -5.720 2.506 -2.260 1.00 0.00 N ATOM 362 CA LEU A 28 -4.579 2.237 -3.128 1.00 0.00 C ATOM 363 C LEU A 28 -4.353 3.388 -4.103 1.00 0.00 C ATOM 364 O LEU A 28 -3.235 3.884 -4.244 1.00 0.00 O ATOM 365 CB LEU A 28 -4.797 0.935 -3.901 1.00 0.00 C ATOM 366 CG LEU A 28 -4.114 0.842 -5.266 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.602 0.829 -5.106 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.584 -0.397 -6.014 1.00 0.00 C ATOM 0 H LEU A 28 -6.485 1.838 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.693 2.137 -2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.447 0.107 -3.285 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.869 0.795 -4.043 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.389 1.720 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.133 0.762 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.281 1.746 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.307 -0.030 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.088 -0.447 -6.983 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.339 -1.287 -5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.663 -0.346 -6.161 1.00 0.00 H new ATOM 380 N SER A 29 -5.422 3.809 -4.771 1.00 0.00 N ATOM 381 CA SER A 29 -5.340 4.902 -5.734 1.00 0.00 C ATOM 382 C SER A 29 -4.583 6.089 -5.145 1.00 0.00 C ATOM 383 O SER A 29 -3.853 6.785 -5.850 1.00 0.00 O ATOM 384 CB SER A 29 -6.742 5.338 -6.163 1.00 0.00 C ATOM 385 OG SER A 29 -7.208 4.558 -7.250 1.00 0.00 O ATOM 0 H SER A 29 -6.355 3.410 -4.664 1.00 0.00 H new ATOM 0 HA SER A 29 -4.796 4.544 -6.608 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.429 5.243 -5.322 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.728 6.391 -6.446 1.00 0.00 H new ATOM 0 HG SER A 29 -8.107 4.855 -7.504 1.00 0.00 H new ATOM 391 N MET A 30 -4.765 6.313 -3.848 1.00 0.00 N ATOM 392 CA MET A 30 -4.099 7.415 -3.163 1.00 0.00 C ATOM 393 C MET A 30 -2.626 7.098 -2.927 1.00 0.00 C ATOM 394 O MET A 30 -1.781 7.994 -2.921 1.00 0.00 O ATOM 395 CB MET A 30 -4.790 7.707 -1.829 1.00 0.00 C ATOM 396 CG MET A 30 -6.254 8.090 -1.975 1.00 0.00 C ATOM 397 SD MET A 30 -6.974 8.677 -0.429 1.00 0.00 S ATOM 398 CE MET A 30 -7.463 7.127 0.326 1.00 0.00 C ATOM 0 H MET A 30 -5.367 5.747 -3.251 1.00 0.00 H new ATOM 0 HA MET A 30 -4.165 8.298 -3.799 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.715 6.827 -1.190 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.260 8.514 -1.324 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.349 8.867 -2.734 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.818 7.227 -2.330 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.051 7.328 1.222 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.062 6.552 -0.380 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.574 6.557 0.596 1.00 0.00 H new ATOM 408 N HIS A 31 -2.324 5.818 -2.732 1.00 0.00 N ATOM 409 CA HIS A 31 -0.952 5.383 -2.496 1.00 0.00 C ATOM 410 C HIS A 31 -0.142 5.416 -3.788 1.00 0.00 C ATOM 411 O HIS A 31 1.012 5.845 -3.796 1.00 0.00 O ATOM 412 CB HIS A 31 -0.936 3.972 -1.906 1.00 0.00 C ATOM 413 CG HIS A 31 0.322 3.215 -2.198 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.472 3.348 -1.449 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.607 2.311 -3.164 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.410 2.560 -1.943 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.911 1.919 -2.984 1.00 0.00 N ATOM 0 H HIS A 31 -3.011 5.064 -2.733 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.496 6.071 -1.784 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.069 4.037 -0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.786 3.413 -2.298 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.066 1.963 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.415 2.457 -1.560 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.412 1.243 -3.560 1.00 0.00 H new ATOM 425 N GLN A 32 -0.753 4.960 -4.876 1.00 0.00 N ATOM 426 CA GLN A 32 -0.087 4.937 -6.173 1.00 0.00 C ATOM 427 C GLN A 32 0.439 6.320 -6.540 1.00 0.00 C ATOM 428 O GLN A 32 1.335 6.455 -7.374 1.00 0.00 O ATOM 429 CB GLN A 32 -1.047 4.440 -7.255 1.00 0.00 C ATOM 430 CG GLN A 32 -1.537 3.019 -7.027 1.00 0.00 C ATOM 431 CD GLN A 32 -2.508 2.558 -8.097 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.359 3.323 -8.550 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.384 1.301 -8.507 1.00 0.00 N ATOM 0 H GLN A 32 -1.708 4.601 -4.886 1.00 0.00 H new ATOM 0 HA GLN A 32 0.759 4.253 -6.106 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.906 5.109 -7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.549 4.493 -8.223 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.682 2.343 -7.002 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.020 2.957 -6.052 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.664 0.702 -8.104 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.009 0.935 -9.225 1.00 0.00 H new ATOM 442 N LYS A 33 -0.123 7.347 -5.911 1.00 0.00 N ATOM 443 CA LYS A 33 0.289 8.722 -6.170 1.00 0.00 C ATOM 444 C LYS A 33 1.734 8.947 -5.738 1.00 0.00 C ATOM 445 O LYS A 33 2.388 9.888 -6.189 1.00 0.00 O ATOM 446 CB LYS A 33 -0.632 9.699 -5.436 1.00 0.00 C ATOM 447 CG LYS A 33 -1.969 9.910 -6.126 1.00 0.00 C ATOM 448 CD LYS A 33 -2.655 11.174 -5.637 1.00 0.00 C ATOM 449 CE LYS A 33 -3.570 10.890 -4.455 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.963 10.595 -4.890 1.00 0.00 N ATOM 0 H LYS A 33 -0.865 7.253 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 33 0.217 8.901 -7.243 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.808 9.330 -4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.126 10.660 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.818 9.971 -7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.614 9.051 -5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.903 11.909 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.234 11.613 -6.450 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.180 10.044 -3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.573 11.749 -3.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.555 10.407 -4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.345 11.412 -5.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.964 9.760 -5.510 1.00 0.00 H new ATOM 464 N ILE A 34 2.228 8.077 -4.863 1.00 0.00 N ATOM 465 CA ILE A 34 3.597 8.181 -4.372 1.00 0.00 C ATOM 466 C ILE A 34 4.598 7.783 -5.451 1.00 0.00 C ATOM 467 O ILE A 34 5.800 8.012 -5.311 1.00 0.00 O ATOM 468 CB ILE A 34 3.818 7.297 -3.131 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.032 5.840 -3.547 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.637 7.414 -2.179 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.284 4.909 -2.381 1.00 0.00 C ATOM 0 H ILE A 34 1.701 7.292 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 34 3.757 9.224 -4.098 1.00 0.00 H new ATOM 0 HB ILE A 34 4.712 7.642 -2.612 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.155 5.494 -4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.877 5.787 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.809 6.783 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.527 8.451 -1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.728 7.092 -2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.427 3.894 -2.750 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.178 5.230 -1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.429 4.932 -1.705 1.00 0.00 H new ATOM 483 N HIS A 35 4.095 7.189 -6.528 1.00 0.00 N ATOM 484 CA HIS A 35 4.946 6.762 -7.633 1.00 0.00 C ATOM 485 C HIS A 35 4.763 7.672 -8.844 1.00 0.00 C ATOM 486 O HIS A 35 5.625 7.741 -9.720 1.00 0.00 O ATOM 487 CB HIS A 35 4.633 5.315 -8.016 1.00 0.00 C ATOM 488 CG HIS A 35 4.783 4.349 -6.881 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.004 4.006 -6.341 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.855 3.654 -6.183 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.822 3.140 -5.361 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.526 2.910 -5.244 1.00 0.00 N ATOM 0 H HIS A 35 3.103 6.992 -6.659 1.00 0.00 H new ATOM 0 HA HIS A 35 5.984 6.827 -7.306 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.613 5.261 -8.396 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.292 5.012 -8.829 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.786 3.680 -6.336 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.600 2.695 -4.758 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.094 2.282 -4.566 1.00 0.00 H new