USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 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 Single : A 19 MET CE :methyl 159:sc= -1.61 (180deg=-2.87!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.65! C(o=-1.7!,f=-10!) USER MOD Single : A 28 TYR OH : rot -22:sc= -5.32! USER MOD Single : A 31 ASN : amide:sc= -1.79! C(o=-1.8!,f=-20!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0577 K(o=-0.058,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.353 USER MOD Single : A 37 THR OG1 : rot 3:sc= 0.929 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.730 -4.321 0.443 1.00 0.00 N ATOM 143 CA PRO A 14 -8.164 -4.553 0.136 1.00 0.00 C ATOM 144 C PRO A 14 -8.544 -3.918 -1.205 1.00 0.00 C ATOM 145 O PRO A 14 -7.698 -3.588 -2.010 1.00 0.00 O ATOM 146 CB PRO A 14 -8.896 -3.876 1.290 1.00 0.00 C ATOM 147 CG PRO A 14 -7.947 -2.836 1.794 1.00 0.00 C ATOM 148 CD PRO A 14 -6.553 -3.338 1.524 1.00 0.00 C ATOM 0 HA PRO A 14 -8.412 -5.611 0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.831 -3.428 0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.148 -4.592 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.117 -1.884 1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.095 -2.665 2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.889 -2.528 1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.115 -3.795 2.411 1.00 0.00 H new ATOM 156 N ALA A 15 -9.818 -3.750 -1.452 1.00 0.00 N ATOM 157 CA ALA A 15 -10.259 -3.145 -2.741 1.00 0.00 C ATOM 158 C ALA A 15 -9.993 -1.636 -2.747 1.00 0.00 C ATOM 159 O ALA A 15 -9.641 -1.052 -1.740 1.00 0.00 O ATOM 160 CB ALA A 15 -11.760 -3.424 -2.816 1.00 0.00 C ATOM 0 H ALA A 15 -10.572 -4.007 -0.814 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.721 -3.561 -3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.162 -3.008 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.931 -4.500 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.259 -2.963 -1.964 1.00 0.00 H new ATOM 166 N GLY A 16 -10.159 -1.002 -3.876 1.00 0.00 N ATOM 167 CA GLY A 16 -9.917 0.467 -3.955 1.00 0.00 C ATOM 168 C GLY A 16 -8.436 0.769 -3.692 1.00 0.00 C ATOM 169 O GLY A 16 -8.059 1.901 -3.463 1.00 0.00 O ATOM 0 H GLY A 16 -10.453 -1.439 -4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.203 0.839 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.538 0.986 -3.225 1.00 0.00 H new ATOM 173 N TRP A 17 -7.593 -0.230 -3.716 1.00 0.00 N ATOM 174 CA TRP A 17 -6.147 0.010 -3.457 1.00 0.00 C ATOM 175 C TRP A 17 -5.316 -0.267 -4.712 1.00 0.00 C ATOM 176 O TRP A 17 -5.612 -1.166 -5.475 1.00 0.00 O ATOM 177 CB TRP A 17 -5.787 -0.979 -2.355 1.00 0.00 C ATOM 178 CG TRP A 17 -5.908 -0.299 -1.038 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.985 -0.361 -0.227 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.938 0.552 -0.375 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.733 0.396 0.905 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.480 0.979 0.859 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.651 0.984 -0.722 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.763 1.811 1.720 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.928 1.821 0.137 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.481 2.235 1.354 1.00 0.00 C ATOM 0 H TRP A 17 -7.845 -1.200 -3.904 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.947 1.044 -3.175 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.449 -1.844 -2.394 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.771 -1.348 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.893 -0.910 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.390 0.509 1.677 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.214 0.669 -1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.194 2.124 2.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.937 2.149 -0.142 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.918 2.882 2.011 1.00 0.00 H new ATOM 197 N GLU A 18 -4.278 0.495 -4.933 1.00 0.00 N ATOM 198 CA GLU A 18 -3.435 0.259 -6.139 1.00 0.00 C ATOM 199 C GLU A 18 -1.948 0.300 -5.789 1.00 0.00 C ATOM 200 O GLU A 18 -1.350 1.360 -5.722 1.00 0.00 O ATOM 201 CB GLU A 18 -3.766 1.406 -7.095 1.00 0.00 C ATOM 202 CG GLU A 18 -4.568 0.871 -8.281 1.00 0.00 C ATOM 203 CD GLU A 18 -6.063 1.026 -7.999 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.515 0.498 -6.995 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.732 1.669 -8.792 1.00 0.00 O ATOM 0 H GLU A 18 -3.980 1.265 -4.335 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.635 -0.721 -6.572 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.338 2.174 -6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.848 1.876 -7.447 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.300 1.413 -9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.327 -0.178 -8.453 1.00 0.00 H new ATOM 212 N MET A 19 -1.329 -0.836 -5.589 1.00 0.00 N ATOM 213 CA MET A 19 0.122 -0.821 -5.284 1.00 0.00 C ATOM 214 C MET A 19 0.872 -0.381 -6.534 1.00 0.00 C ATOM 215 O MET A 19 0.762 -0.976 -7.587 1.00 0.00 O ATOM 216 CB MET A 19 0.516 -2.246 -4.910 1.00 0.00 C ATOM 217 CG MET A 19 0.150 -3.217 -6.038 1.00 0.00 C ATOM 218 SD MET A 19 -0.368 -4.804 -5.332 1.00 0.00 S ATOM 219 CE MET A 19 -1.735 -4.180 -4.324 1.00 0.00 C ATOM 0 H MET A 19 -1.763 -1.758 -5.624 1.00 0.00 H new ATOM 0 HA MET A 19 0.359 -0.137 -4.469 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.587 -2.294 -4.714 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.010 -2.540 -3.990 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.653 -2.799 -6.645 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.006 -3.363 -6.697 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.422 -4.996 -4.097 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.343 -3.767 -3.395 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.265 -3.401 -4.872 1.00 0.00 H new ATOM 229 N ALA A 20 1.622 0.663 -6.423 1.00 0.00 N ATOM 230 CA ALA A 20 2.383 1.171 -7.590 1.00 0.00 C ATOM 231 C ALA A 20 3.653 1.847 -7.068 1.00 0.00 C ATOM 232 O ALA A 20 4.162 1.455 -6.035 1.00 0.00 O ATOM 233 CB ALA A 20 1.413 2.149 -8.269 1.00 0.00 C ATOM 0 H ALA A 20 1.745 1.197 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 20 2.709 0.410 -8.299 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.888 2.580 -9.150 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.510 1.617 -8.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.151 2.945 -7.572 1.00 0.00 H new ATOM 239 N LYS A 21 4.193 2.836 -7.735 1.00 0.00 N ATOM 240 CA LYS A 21 5.436 3.456 -7.195 1.00 0.00 C ATOM 241 C LYS A 21 5.369 4.979 -7.190 1.00 0.00 C ATOM 242 O LYS A 21 4.598 5.592 -7.903 1.00 0.00 O ATOM 243 CB LYS A 21 6.560 2.967 -8.106 1.00 0.00 C ATOM 244 CG LYS A 21 6.340 3.504 -9.522 1.00 0.00 C ATOM 245 CD LYS A 21 6.684 2.415 -10.541 1.00 0.00 C ATOM 246 CE LYS A 21 7.212 3.064 -11.822 1.00 0.00 C ATOM 247 NZ LYS A 21 6.602 2.274 -12.929 1.00 0.00 N ATOM 0 H LYS A 21 3.838 3.231 -8.606 1.00 0.00 H new ATOM 0 HA LYS A 21 5.591 3.170 -6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.524 3.303 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.584 1.877 -8.119 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.304 3.818 -9.646 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.962 4.383 -9.690 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.433 1.739 -10.128 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.800 1.816 -10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.925 4.114 -11.881 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.301 3.028 -11.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.916 2.658 -13.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.898 1.280 -12.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.565 2.332 -12.867 1.00 0.00 H new ATOM 261 N THR A 22 6.187 5.585 -6.371 1.00 0.00 N ATOM 262 CA THR A 22 6.203 7.073 -6.284 1.00 0.00 C ATOM 263 C THR A 22 7.637 7.577 -6.139 1.00 0.00 C ATOM 264 O THR A 22 8.585 6.859 -6.375 1.00 0.00 O ATOM 265 CB THR A 22 5.402 7.405 -5.026 1.00 0.00 C ATOM 266 OG1 THR A 22 5.441 8.808 -4.802 1.00 0.00 O ATOM 267 CG2 THR A 22 6.010 6.677 -3.823 1.00 0.00 C ATOM 0 H THR A 22 6.848 5.110 -5.756 1.00 0.00 H new ATOM 0 HA THR A 22 5.784 7.540 -7.175 1.00 0.00 H new ATOM 0 HB THR A 22 4.369 7.084 -5.156 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.927 9.025 -3.997 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.438 6.915 -2.926 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.982 5.601 -3.997 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.044 6.996 -3.689 1.00 0.00 H new ATOM 304 N GLN A 26 10.539 3.390 -5.289 1.00 0.00 N ATOM 305 CA GLN A 26 9.873 2.836 -4.074 1.00 0.00 C ATOM 306 C GLN A 26 8.409 2.509 -4.380 1.00 0.00 C ATOM 307 O GLN A 26 7.673 3.336 -4.895 1.00 0.00 O ATOM 308 CB GLN A 26 9.965 3.948 -3.028 1.00 0.00 C ATOM 309 CG GLN A 26 10.908 3.516 -1.904 1.00 0.00 C ATOM 310 CD GLN A 26 10.375 2.240 -1.252 1.00 0.00 C ATOM 311 OE1 GLN A 26 9.406 1.668 -1.711 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.972 1.764 -0.193 1.00 0.00 N ATOM 0 HA GLN A 26 10.342 1.914 -3.730 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.329 4.866 -3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.976 4.164 -2.624 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.909 3.344 -2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.992 4.309 -1.161 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.785 2.244 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.625 0.913 0.249 1.00 0.00 H new ATOM 321 N ARG A 27 7.975 1.311 -4.068 1.00 0.00 N ATOM 322 CA ARG A 27 6.556 0.954 -4.349 1.00 0.00 C ATOM 323 C ARG A 27 5.643 1.519 -3.281 1.00 0.00 C ATOM 324 O ARG A 27 5.746 1.191 -2.115 1.00 0.00 O ATOM 325 CB ARG A 27 6.462 -0.572 -4.331 1.00 0.00 C ATOM 326 CG ARG A 27 6.306 -1.066 -5.766 1.00 0.00 C ATOM 327 CD ARG A 27 7.687 -1.240 -6.401 1.00 0.00 C ATOM 328 NE ARG A 27 7.548 -2.429 -7.295 1.00 0.00 N ATOM 329 CZ ARG A 27 7.407 -3.635 -6.797 1.00 0.00 C ATOM 330 NH1 ARG A 27 7.385 -3.832 -5.501 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.289 -4.653 -7.603 1.00 0.00 N ATOM 0 H ARG A 27 8.536 0.577 -3.637 1.00 0.00 H new ATOM 0 HA ARG A 27 6.250 1.364 -5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.356 -1.001 -3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.613 -0.892 -3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.767 -2.013 -5.779 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.716 -0.355 -6.344 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.978 -0.353 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.453 -1.402 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 27 7.563 -2.302 -8.307 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.478 -3.041 -4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.275 -4.776 -5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.307 -4.509 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.179 -5.594 -7.224 1.00 0.00 H new ATOM 345 N TYR A 28 4.723 2.335 -3.678 1.00 0.00 N ATOM 346 CA TYR A 28 3.767 2.887 -2.692 1.00 0.00 C ATOM 347 C TYR A 28 2.399 2.307 -2.964 1.00 0.00 C ATOM 348 O TYR A 28 2.198 1.580 -3.918 1.00 0.00 O ATOM 349 CB TYR A 28 3.814 4.425 -2.820 1.00 0.00 C ATOM 350 CG TYR A 28 2.949 4.970 -3.954 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.651 4.201 -5.088 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.482 6.291 -3.875 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.899 4.748 -6.129 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.721 6.828 -4.915 1.00 0.00 C ATOM 355 CZ TYR A 28 1.432 6.060 -6.042 1.00 0.00 C ATOM 356 OH TYR A 28 0.704 6.600 -7.077 1.00 0.00 O ATOM 0 H TYR A 28 4.589 2.645 -4.640 1.00 0.00 H new ATOM 0 HA TYR A 28 4.020 2.623 -1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.488 4.870 -1.880 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.846 4.737 -2.979 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.004 3.183 -5.156 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.712 6.893 -3.008 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.678 4.154 -7.004 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.355 7.842 -4.846 1.00 0.00 H new ATOM 0 HH TYR A 28 0.894 6.107 -7.902 1.00 0.00 H new ATOM 366 N PHE A 29 1.471 2.588 -2.124 1.00 0.00 N ATOM 367 CA PHE A 29 0.128 2.025 -2.319 1.00 0.00 C ATOM 368 C PHE A 29 -0.888 3.147 -2.376 1.00 0.00 C ATOM 369 O PHE A 29 -1.224 3.778 -1.390 1.00 0.00 O ATOM 370 CB PHE A 29 -0.037 1.071 -1.139 1.00 0.00 C ATOM 371 CG PHE A 29 0.974 -0.038 -1.346 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.332 0.160 -1.040 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.561 -1.250 -1.902 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.260 -0.860 -1.288 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.492 -2.265 -2.152 1.00 0.00 C ATOM 376 CZ PHE A 29 2.839 -2.071 -1.846 1.00 0.00 C ATOM 0 H PHE A 29 1.582 3.186 -1.305 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.018 1.487 -3.256 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.139 1.586 -0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.050 0.671 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.659 1.097 -0.614 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.481 -1.405 -2.140 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.302 -0.711 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.167 -3.200 -2.583 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.556 -2.855 -2.040 1.00 0.00 H new ATOM 386 N LEU A 30 -1.335 3.416 -3.567 1.00 0.00 N ATOM 387 CA LEU A 30 -2.302 4.516 -3.799 1.00 0.00 C ATOM 388 C LEU A 30 -3.698 4.094 -3.342 1.00 0.00 C ATOM 389 O LEU A 30 -4.324 3.224 -3.919 1.00 0.00 O ATOM 390 CB LEU A 30 -2.231 4.728 -5.318 1.00 0.00 C ATOM 391 CG LEU A 30 -2.246 6.215 -5.684 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.200 6.984 -4.877 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.918 6.352 -7.168 1.00 0.00 C ATOM 0 H LEU A 30 -1.063 2.907 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.079 5.428 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.324 4.267 -5.708 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.074 4.227 -5.795 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.231 6.625 -5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.229 8.038 -5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.414 6.882 -3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.209 6.581 -5.088 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.924 7.406 -7.446 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.932 5.931 -7.363 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.663 5.817 -7.756 1.00 0.00 H new ATOM 405 N ASN A 31 -4.181 4.709 -2.296 1.00 0.00 N ATOM 406 CA ASN A 31 -5.529 4.366 -1.771 1.00 0.00 C ATOM 407 C ASN A 31 -6.586 5.256 -2.428 1.00 0.00 C ATOM 408 O ASN A 31 -6.681 6.434 -2.139 1.00 0.00 O ATOM 409 CB ASN A 31 -5.446 4.653 -0.272 1.00 0.00 C ATOM 410 CG ASN A 31 -6.772 4.307 0.395 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.815 4.367 -0.223 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.770 3.945 1.646 1.00 0.00 N ATOM 0 H ASN A 31 -3.693 5.441 -1.780 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.808 3.332 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.641 4.070 0.175 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.209 5.704 -0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.647 3.710 2.110 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.891 3.896 2.161 1.00 0.00 H new ATOM 419 N HIS A 32 -7.373 4.696 -3.308 1.00 0.00 N ATOM 420 CA HIS A 32 -8.430 5.498 -3.993 1.00 0.00 C ATOM 421 C HIS A 32 -9.680 5.615 -3.109 1.00 0.00 C ATOM 422 O HIS A 32 -10.631 6.285 -3.459 1.00 0.00 O ATOM 423 CB HIS A 32 -8.749 4.721 -5.270 1.00 0.00 C ATOM 424 CG HIS A 32 -8.036 5.354 -6.432 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.584 6.405 -7.153 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.819 5.097 -7.014 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.707 6.737 -8.117 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.613 5.971 -8.077 1.00 0.00 N ATOM 0 H HIS A 32 -7.330 3.715 -3.583 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.099 6.515 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.440 3.681 -5.163 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.824 4.717 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.126 4.332 -6.695 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.867 7.527 -8.836 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.801 6.017 -8.693 1.00 0.00 H new ATOM 436 N ILE A 33 -9.684 4.986 -1.964 1.00 0.00 N ATOM 437 CA ILE A 33 -10.878 5.089 -1.064 1.00 0.00 C ATOM 438 C ILE A 33 -10.682 6.297 -0.161 1.00 0.00 C ATOM 439 O ILE A 33 -11.454 7.236 -0.168 1.00 0.00 O ATOM 440 CB ILE A 33 -10.950 3.807 -0.200 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.243 2.617 -0.886 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.427 3.467 0.036 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.563 1.304 -0.158 1.00 0.00 C ATOM 0 H ILE A 33 -8.920 4.409 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.797 5.196 -1.640 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.439 3.989 0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.561 2.549 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.166 2.782 -0.892 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.500 2.565 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.912 4.294 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.919 3.300 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.056 0.478 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.222 1.368 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.639 1.132 -0.175 1.00 0.00 H new ATOM 455 N ASP A 34 -9.634 6.278 0.605 1.00 0.00 N ATOM 456 CA ASP A 34 -9.345 7.424 1.510 1.00 0.00 C ATOM 457 C ASP A 34 -8.334 8.364 0.846 1.00 0.00 C ATOM 458 O ASP A 34 -7.647 9.112 1.513 1.00 0.00 O ATOM 459 CB ASP A 34 -8.751 6.797 2.772 1.00 0.00 C ATOM 460 CG ASP A 34 -9.826 5.980 3.490 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.878 6.532 3.766 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.579 4.813 3.752 1.00 0.00 O ATOM 0 H ASP A 34 -8.959 5.514 0.646 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.234 8.013 1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.907 6.158 2.511 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.369 7.575 3.432 1.00 0.00 H new ATOM 467 N GLN A 35 -8.246 8.321 -0.469 1.00 0.00 N ATOM 468 CA GLN A 35 -7.288 9.193 -1.236 1.00 0.00 C ATOM 469 C GLN A 35 -5.970 9.393 -0.478 1.00 0.00 C ATOM 470 O GLN A 35 -5.711 10.447 0.069 1.00 0.00 O ATOM 471 CB GLN A 35 -8.009 10.533 -1.450 1.00 0.00 C ATOM 472 CG GLN A 35 -8.512 11.096 -0.117 1.00 0.00 C ATOM 473 CD GLN A 35 -8.996 12.532 -0.324 1.00 0.00 C ATOM 474 OE1 GLN A 35 -8.717 13.139 -1.339 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.714 13.106 0.602 1.00 0.00 N ATOM 0 H GLN A 35 -8.810 7.705 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.018 8.729 -2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.331 11.246 -1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.848 10.395 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.324 10.479 0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.714 11.073 0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.949 12.597 1.454 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.041 14.064 0.474 1.00 0.00 H new ATOM 484 N THR A 36 -5.134 8.392 -0.444 1.00 0.00 N ATOM 485 CA THR A 36 -3.837 8.540 0.283 1.00 0.00 C ATOM 486 C THR A 36 -2.783 7.583 -0.280 1.00 0.00 C ATOM 487 O THR A 36 -3.097 6.625 -0.954 1.00 0.00 O ATOM 488 CB THR A 36 -4.158 8.185 1.737 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.138 7.158 1.765 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.689 9.423 2.461 1.00 0.00 C ATOM 0 H THR A 36 -5.289 7.485 -0.883 1.00 0.00 H new ATOM 0 HA THR A 36 -3.428 9.545 0.183 1.00 0.00 H new ATOM 0 HB THR A 36 -3.253 7.837 2.236 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.344 6.928 2.695 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.917 9.169 3.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.935 10.209 2.438 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.594 9.774 1.965 1.00 0.00 H new ATOM 498 N THR A 37 -1.529 7.837 -0.005 1.00 0.00 N ATOM 499 CA THR A 37 -0.456 6.936 -0.524 1.00 0.00 C ATOM 500 C THR A 37 0.377 6.384 0.632 1.00 0.00 C ATOM 501 O THR A 37 1.073 7.112 1.310 1.00 0.00 O ATOM 502 CB THR A 37 0.436 7.806 -1.416 1.00 0.00 C ATOM 503 OG1 THR A 37 1.178 8.705 -0.604 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.412 8.599 -2.408 1.00 0.00 C ATOM 0 H THR A 37 -1.203 8.625 0.554 1.00 0.00 H new ATOM 0 HA THR A 37 -0.882 6.093 -1.068 1.00 0.00 H new ATOM 0 HB THR A 37 1.115 7.161 -1.973 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.987 8.527 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.237 9.211 -3.034 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.977 7.910 -3.036 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.103 9.242 -1.863 1.00 0.00 H new ATOM 512 N THR A 38 0.337 5.101 0.846 1.00 0.00 N ATOM 513 CA THR A 38 1.158 4.514 1.945 1.00 0.00 C ATOM 514 C THR A 38 2.220 3.598 1.335 1.00 0.00 C ATOM 515 O THR A 38 1.949 2.858 0.413 1.00 0.00 O ATOM 516 CB THR A 38 0.178 3.728 2.827 1.00 0.00 C ATOM 517 OG1 THR A 38 0.850 3.293 4.001 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.359 2.513 2.069 1.00 0.00 C ATOM 0 H THR A 38 -0.223 4.435 0.314 1.00 0.00 H new ATOM 0 HA THR A 38 1.678 5.269 2.535 1.00 0.00 H new ATOM 0 HB THR A 38 -0.657 4.375 3.095 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.227 2.792 4.568 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.053 1.964 2.706 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.877 2.845 1.170 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.470 1.862 1.791 1.00 0.00 H new ATOM 526 N TRP A 39 3.425 3.645 1.828 1.00 0.00 N ATOM 527 CA TRP A 39 4.488 2.773 1.249 1.00 0.00 C ATOM 528 C TRP A 39 4.227 1.313 1.631 1.00 0.00 C ATOM 529 O TRP A 39 4.315 0.423 0.810 1.00 0.00 O ATOM 530 CB TRP A 39 5.818 3.244 1.862 1.00 0.00 C ATOM 531 CG TRP A 39 5.960 4.738 1.789 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.600 5.597 2.773 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.521 5.561 0.718 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.891 6.888 2.373 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.463 6.919 1.120 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.067 5.275 -0.550 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.929 7.945 0.304 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.537 6.308 -1.371 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.471 7.641 -0.946 1.00 0.00 C ATOM 0 H TRP A 39 3.720 4.243 2.600 1.00 0.00 H new ATOM 0 HA TRP A 39 4.507 2.839 0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.874 2.923 2.902 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.649 2.772 1.337 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.157 5.318 3.718 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.705 7.717 2.937 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.123 4.252 -0.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.872 8.971 0.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.954 6.075 -2.340 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.838 8.431 -1.584 1.00 0.00 H new