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 161:sc= -1.78! (180deg=-2.77!) 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= -3.21 K(o=-3.2,f=-8.6!) USER MOD Single : A 28 TYR OH : rot -15:sc= -3.78! USER MOD Single : A 31 ASN : amide:sc= -2.87! C(o=-2.9!,f=-17!) USER MOD Single : A 32 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-0.89) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 37 THR OG1 : rot 67:sc= 0.984 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.726 -4.431 0.539 1.00 0.00 N ATOM 143 CA PRO A 14 -8.193 -4.503 0.325 1.00 0.00 C ATOM 144 C PRO A 14 -8.582 -3.833 -0.998 1.00 0.00 C ATOM 145 O PRO A 14 -7.740 -3.398 -1.757 1.00 0.00 O ATOM 146 CB PRO A 14 -8.770 -3.751 1.520 1.00 0.00 C ATOM 147 CG PRO A 14 -7.681 -2.828 1.966 1.00 0.00 C ATOM 148 CD PRO A 14 -6.369 -3.475 1.600 1.00 0.00 C ATOM 0 HA PRO A 14 -8.565 -5.525 0.257 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.666 -3.197 1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.055 -4.438 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.779 -1.856 1.482 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.739 -2.656 3.041 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.646 -2.739 1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.920 -3.978 2.456 1.00 0.00 H new ATOM 156 N ALA A 15 -9.854 -3.762 -1.284 1.00 0.00 N ATOM 157 CA ALA A 15 -10.302 -3.136 -2.565 1.00 0.00 C ATOM 158 C ALA A 15 -10.076 -1.621 -2.538 1.00 0.00 C ATOM 159 O ALA A 15 -9.768 -1.045 -1.514 1.00 0.00 O ATOM 160 CB ALA A 15 -11.797 -3.450 -2.654 1.00 0.00 C ATOM 0 H ALA A 15 -10.604 -4.110 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.747 -3.519 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.204 -3.023 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.942 -4.530 -2.661 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.311 -3.020 -1.794 1.00 0.00 H new ATOM 166 N GLY A 16 -10.227 -0.973 -3.663 1.00 0.00 N ATOM 167 CA GLY A 16 -10.023 0.503 -3.713 1.00 0.00 C ATOM 168 C GLY A 16 -8.544 0.832 -3.484 1.00 0.00 C ATOM 169 O GLY A 16 -8.191 1.954 -3.179 1.00 0.00 O ATOM 0 H GLY A 16 -10.483 -1.404 -4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.346 0.891 -4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.635 0.990 -2.953 1.00 0.00 H new ATOM 173 N TRP A 17 -7.675 -0.136 -3.618 1.00 0.00 N ATOM 174 CA TRP A 17 -6.226 0.132 -3.394 1.00 0.00 C ATOM 175 C TRP A 17 -5.416 -0.109 -4.667 1.00 0.00 C ATOM 176 O TRP A 17 -5.711 -0.994 -5.445 1.00 0.00 O ATOM 177 CB TRP A 17 -5.822 -0.867 -2.319 1.00 0.00 C ATOM 178 CG TRP A 17 -5.933 -0.210 -0.991 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.004 -0.281 -0.175 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.957 0.628 -0.322 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.744 0.461 0.966 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.490 1.042 0.919 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.671 1.062 -0.674 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.765 1.861 1.785 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.942 1.885 0.190 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.484 2.285 1.418 1.00 0.00 C ATOM 0 H TRP A 17 -7.906 -1.096 -3.872 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.042 1.167 -3.105 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.465 -1.747 -2.360 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.801 -1.210 -2.487 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.914 -0.826 -0.377 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.396 0.566 1.743 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.241 0.759 -1.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.189 2.165 2.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.953 2.215 -0.092 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.914 2.920 2.080 1.00 0.00 H new ATOM 197 N GLU A 18 -4.385 0.667 -4.881 1.00 0.00 N ATOM 198 CA GLU A 18 -3.553 0.468 -6.103 1.00 0.00 C ATOM 199 C GLU A 18 -2.064 0.451 -5.755 1.00 0.00 C ATOM 200 O GLU A 18 -1.426 1.487 -5.700 1.00 0.00 O ATOM 201 CB GLU A 18 -3.852 1.667 -7.002 1.00 0.00 C ATOM 202 CG GLU A 18 -4.756 1.230 -8.155 1.00 0.00 C ATOM 203 CD GLU A 18 -6.182 1.030 -7.637 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.835 2.021 -7.355 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.598 -0.113 -7.532 1.00 0.00 O ATOM 0 H GLU A 18 -4.085 1.424 -4.267 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.784 -0.483 -6.584 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.336 2.455 -6.425 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.923 2.083 -7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.746 1.982 -8.944 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.383 0.304 -8.593 1.00 0.00 H new ATOM 212 N MET A 19 -1.493 -0.708 -5.542 1.00 0.00 N ATOM 213 CA MET A 19 -0.041 -0.744 -5.242 1.00 0.00 C ATOM 214 C MET A 19 0.724 -0.387 -6.508 1.00 0.00 C ATOM 215 O MET A 19 0.621 -1.047 -7.522 1.00 0.00 O ATOM 216 CB MET A 19 0.305 -2.166 -4.809 1.00 0.00 C ATOM 217 CG MET A 19 -0.130 -3.179 -5.875 1.00 0.00 C ATOM 218 SD MET A 19 -0.734 -4.686 -5.072 1.00 0.00 S ATOM 219 CE MET A 19 -2.036 -3.923 -4.075 1.00 0.00 C ATOM 0 H MET A 19 -1.964 -1.612 -5.563 1.00 0.00 H new ATOM 0 HA MET A 19 0.221 -0.038 -4.454 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.378 -2.248 -4.639 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.186 -2.393 -3.863 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.912 -2.750 -6.501 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.709 -3.415 -6.530 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.749 -4.686 -3.762 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.594 -3.456 -3.195 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.551 -3.167 -4.667 1.00 0.00 H new ATOM 229 N ALA A 20 1.479 0.654 -6.450 1.00 0.00 N ATOM 230 CA ALA A 20 2.258 1.085 -7.633 1.00 0.00 C ATOM 231 C ALA A 20 3.545 1.744 -7.131 1.00 0.00 C ATOM 232 O ALA A 20 4.035 1.381 -6.079 1.00 0.00 O ATOM 233 CB ALA A 20 1.328 2.061 -8.366 1.00 0.00 C ATOM 0 H ALA A 20 1.595 1.238 -5.622 1.00 0.00 H new ATOM 0 HA ALA A 20 2.560 0.282 -8.305 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.825 2.434 -9.262 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.410 1.546 -8.648 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.088 2.897 -7.709 1.00 0.00 H new ATOM 239 N LYS A 21 4.116 2.685 -7.838 1.00 0.00 N ATOM 240 CA LYS A 21 5.377 3.289 -7.316 1.00 0.00 C ATOM 241 C LYS A 21 5.353 4.813 -7.357 1.00 0.00 C ATOM 242 O LYS A 21 4.630 5.426 -8.115 1.00 0.00 O ATOM 243 CB LYS A 21 6.488 2.745 -8.215 1.00 0.00 C ATOM 244 CG LYS A 21 6.440 1.216 -8.222 1.00 0.00 C ATOM 245 CD LYS A 21 5.896 0.729 -9.566 1.00 0.00 C ATOM 246 CE LYS A 21 6.894 1.069 -10.675 1.00 0.00 C ATOM 247 NZ LYS A 21 7.711 -0.166 -10.845 1.00 0.00 N ATOM 0 H LYS A 21 3.777 3.052 -8.727 1.00 0.00 H new ATOM 0 HA LYS A 21 5.523 3.029 -6.268 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.369 3.127 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.459 3.087 -7.857 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.437 0.809 -8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.807 0.858 -7.410 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.726 -0.347 -9.533 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.934 1.198 -9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.382 1.335 -11.600 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.517 1.920 -10.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.420 -0.013 -11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.191 -0.390 -9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.092 -0.957 -11.114 1.00 0.00 H new ATOM 261 N THR A 22 6.162 5.417 -6.527 1.00 0.00 N ATOM 262 CA THR A 22 6.229 6.902 -6.482 1.00 0.00 C ATOM 263 C THR A 22 7.659 7.347 -6.178 1.00 0.00 C ATOM 264 O THR A 22 8.604 6.608 -6.368 1.00 0.00 O ATOM 265 CB THR A 22 5.299 7.310 -5.340 1.00 0.00 C ATOM 266 OG1 THR A 22 5.285 8.727 -5.231 1.00 0.00 O ATOM 267 CG2 THR A 22 5.798 6.701 -4.026 1.00 0.00 C ATOM 0 H THR A 22 6.783 4.939 -5.874 1.00 0.00 H new ATOM 0 HA THR A 22 5.937 7.357 -7.429 1.00 0.00 H new ATOM 0 HB THR A 22 4.291 6.948 -5.544 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.688 8.993 -4.501 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.133 6.994 -3.214 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.811 5.614 -4.111 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.806 7.061 -3.818 1.00 0.00 H new ATOM 304 N GLN A 26 10.396 3.398 -5.461 1.00 0.00 N ATOM 305 CA GLN A 26 9.823 2.707 -4.268 1.00 0.00 C ATOM 306 C GLN A 26 8.350 2.369 -4.516 1.00 0.00 C ATOM 307 O GLN A 26 7.598 3.181 -5.032 1.00 0.00 O ATOM 308 CB GLN A 26 9.953 3.711 -3.121 1.00 0.00 C ATOM 309 CG GLN A 26 10.343 2.975 -1.838 1.00 0.00 C ATOM 310 CD GLN A 26 9.135 2.201 -1.306 1.00 0.00 C ATOM 311 OE1 GLN A 26 8.048 2.310 -1.838 1.00 0.00 O ATOM 312 NE2 GLN A 26 9.280 1.418 -0.273 1.00 0.00 N ATOM 0 HA GLN A 26 10.337 1.771 -4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.705 4.462 -3.365 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.010 4.239 -2.977 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.168 2.291 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.691 3.687 -1.089 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.193 1.327 0.174 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.481 0.897 0.088 1.00 0.00 H new ATOM 321 N ARG A 27 7.925 1.182 -4.160 1.00 0.00 N ATOM 322 CA ARG A 27 6.498 0.819 -4.388 1.00 0.00 C ATOM 323 C ARG A 27 5.612 1.442 -3.328 1.00 0.00 C ATOM 324 O ARG A 27 5.743 1.169 -2.150 1.00 0.00 O ATOM 325 CB ARG A 27 6.398 -0.704 -4.289 1.00 0.00 C ATOM 326 CG ARG A 27 6.185 -1.274 -5.688 1.00 0.00 C ATOM 327 CD ARG A 27 7.525 -1.351 -6.420 1.00 0.00 C ATOM 328 NE ARG A 27 7.959 -2.771 -6.273 1.00 0.00 N ATOM 329 CZ ARG A 27 9.187 -3.135 -6.566 1.00 0.00 C ATOM 330 NH1 ARG A 27 10.067 -2.263 -6.994 1.00 0.00 N ATOM 331 NH2 ARG A 27 9.537 -4.386 -6.429 1.00 0.00 N ATOM 0 H ARG A 27 8.499 0.458 -3.727 1.00 0.00 H new ATOM 0 HA ARG A 27 6.171 1.181 -5.363 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.307 -1.114 -3.849 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.572 -0.986 -3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.737 -2.266 -5.623 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.490 -0.646 -6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.419 -1.077 -7.470 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.254 -0.668 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 27 7.293 -3.469 -5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.803 -1.284 -7.104 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.016 -2.563 -7.217 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.859 -5.072 -6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.488 -4.677 -6.654 1.00 0.00 H new ATOM 345 N TYR A 28 4.683 2.241 -3.742 1.00 0.00 N ATOM 346 CA TYR A 28 3.753 2.841 -2.755 1.00 0.00 C ATOM 347 C TYR A 28 2.369 2.278 -2.982 1.00 0.00 C ATOM 348 O TYR A 28 2.135 1.521 -3.905 1.00 0.00 O ATOM 349 CB TYR A 28 3.829 4.376 -2.924 1.00 0.00 C ATOM 350 CG TYR A 28 2.960 4.913 -4.060 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.605 4.114 -5.156 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.548 6.254 -4.025 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.855 4.646 -6.201 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.785 6.779 -5.072 1.00 0.00 C ATOM 355 CZ TYR A 28 1.443 5.976 -6.162 1.00 0.00 C ATOM 356 OH TYR A 28 0.714 6.500 -7.207 1.00 0.00 O ATOM 0 H TYR A 28 4.525 2.506 -4.714 1.00 0.00 H new ATOM 0 HA TYR A 28 4.019 2.601 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.526 4.851 -1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.865 4.662 -3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.915 3.080 -5.190 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.821 6.881 -3.189 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.592 4.025 -7.045 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.459 7.808 -5.038 1.00 0.00 H new ATOM 0 HH TYR A 28 0.777 5.903 -7.982 1.00 0.00 H new ATOM 366 N PHE A 29 1.462 2.609 -2.136 1.00 0.00 N ATOM 367 CA PHE A 29 0.102 2.065 -2.287 1.00 0.00 C ATOM 368 C PHE A 29 -0.887 3.208 -2.301 1.00 0.00 C ATOM 369 O PHE A 29 -1.166 3.831 -1.293 1.00 0.00 O ATOM 370 CB PHE A 29 -0.053 1.125 -1.097 1.00 0.00 C ATOM 371 CG PHE A 29 0.937 -0.003 -1.307 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.301 0.171 -1.017 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.492 -1.209 -1.847 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.206 -0.870 -1.266 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.398 -2.245 -2.100 1.00 0.00 C ATOM 376 CZ PHE A 29 2.752 -2.077 -1.810 1.00 0.00 C ATOM 0 H PHE A 29 1.599 3.235 -1.342 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.076 1.524 -3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.147 1.647 -0.162 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.071 0.741 -1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.651 1.105 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.556 -1.344 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.254 -0.741 -1.038 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.048 -3.176 -2.521 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.450 -2.878 -2.005 1.00 0.00 H new ATOM 386 N LEU A 30 -1.388 3.512 -3.460 1.00 0.00 N ATOM 387 CA LEU A 30 -2.330 4.638 -3.578 1.00 0.00 C ATOM 388 C LEU A 30 -3.738 4.184 -3.196 1.00 0.00 C ATOM 389 O LEU A 30 -4.374 3.415 -3.893 1.00 0.00 O ATOM 390 CB LEU A 30 -2.244 5.072 -5.047 1.00 0.00 C ATOM 391 CG LEU A 30 -1.641 6.480 -5.167 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.803 6.969 -6.604 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.338 7.460 -4.231 1.00 0.00 C ATOM 0 H LEU A 30 -1.181 3.024 -4.331 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.090 5.466 -2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.634 4.362 -5.605 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.238 5.058 -5.493 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.587 6.428 -4.893 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.378 7.968 -6.698 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.285 6.289 -7.280 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.862 7.000 -6.861 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.889 8.448 -4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.397 7.513 -4.483 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.227 7.121 -3.201 1.00 0.00 H new ATOM 405 N ASN A 31 -4.213 4.656 -2.079 1.00 0.00 N ATOM 406 CA ASN A 31 -5.570 4.278 -1.609 1.00 0.00 C ATOM 407 C ASN A 31 -6.617 5.112 -2.345 1.00 0.00 C ATOM 408 O ASN A 31 -6.695 6.314 -2.168 1.00 0.00 O ATOM 409 CB ASN A 31 -5.565 4.618 -0.120 1.00 0.00 C ATOM 410 CG ASN A 31 -6.856 4.136 0.528 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.884 4.062 -0.112 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.841 3.810 1.788 1.00 0.00 N ATOM 0 H ASN A 31 -3.710 5.296 -1.464 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.807 3.230 -1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.708 4.151 0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.460 5.694 0.015 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.696 3.490 2.242 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.974 3.874 2.321 1.00 0.00 H new ATOM 419 N HIS A 32 -7.414 4.482 -3.169 1.00 0.00 N ATOM 420 CA HIS A 32 -8.460 5.230 -3.927 1.00 0.00 C ATOM 421 C HIS A 32 -9.700 5.458 -3.055 1.00 0.00 C ATOM 422 O HIS A 32 -10.585 6.209 -3.410 1.00 0.00 O ATOM 423 CB HIS A 32 -8.800 4.333 -5.118 1.00 0.00 C ATOM 424 CG HIS A 32 -7.831 4.596 -6.238 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.246 5.021 -7.490 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.464 4.499 -6.309 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.148 5.162 -8.255 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.034 4.858 -7.585 1.00 0.00 N ATOM 0 H HIS A 32 -7.385 3.479 -3.350 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.113 6.215 -4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.754 3.285 -4.822 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.819 4.526 -5.452 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.819 4.191 -5.499 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.166 5.482 -9.286 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.075 4.883 -7.932 1.00 0.00 H new ATOM 436 N ILE A 33 -9.766 4.832 -1.910 1.00 0.00 N ATOM 437 CA ILE A 33 -10.951 5.041 -1.018 1.00 0.00 C ATOM 438 C ILE A 33 -10.704 6.300 -0.205 1.00 0.00 C ATOM 439 O ILE A 33 -11.439 7.266 -0.276 1.00 0.00 O ATOM 440 CB ILE A 33 -11.059 3.827 -0.064 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.476 2.551 -0.710 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.541 3.611 0.273 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.886 1.297 0.077 1.00 0.00 C ATOM 0 H ILE A 33 -9.059 4.190 -1.553 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.870 5.140 -1.596 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.484 4.029 0.840 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.825 2.469 -1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.389 2.622 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.641 2.759 0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.938 4.503 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.098 3.417 -0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.462 0.413 -0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.515 1.371 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.973 1.215 0.091 1.00 0.00 H new ATOM 455 N ASP A 34 -9.650 6.294 0.553 1.00 0.00 N ATOM 456 CA ASP A 34 -9.308 7.492 1.372 1.00 0.00 C ATOM 457 C ASP A 34 -8.336 8.399 0.600 1.00 0.00 C ATOM 458 O ASP A 34 -7.803 9.349 1.140 1.00 0.00 O ATOM 459 CB ASP A 34 -8.639 6.934 2.628 1.00 0.00 C ATOM 460 CG ASP A 34 -9.688 6.243 3.500 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.841 6.636 3.430 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.322 5.333 4.225 1.00 0.00 O ATOM 0 H ASP A 34 -9.005 5.509 0.644 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.184 8.095 1.611 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.857 6.227 2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.160 7.739 3.186 1.00 0.00 H new ATOM 467 N GLN A 35 -8.100 8.113 -0.658 1.00 0.00 N ATOM 468 CA GLN A 35 -7.163 8.952 -1.469 1.00 0.00 C ATOM 469 C GLN A 35 -5.867 9.215 -0.698 1.00 0.00 C ATOM 470 O GLN A 35 -5.669 10.278 -0.144 1.00 0.00 O ATOM 471 CB GLN A 35 -7.901 10.266 -1.731 1.00 0.00 C ATOM 472 CG GLN A 35 -9.289 9.977 -2.311 1.00 0.00 C ATOM 473 CD GLN A 35 -10.079 11.283 -2.419 1.00 0.00 C ATOM 474 OE1 GLN A 35 -9.505 12.352 -2.465 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.382 11.240 -2.461 1.00 0.00 N ATOM 0 H GLN A 35 -8.519 7.330 -1.160 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.885 8.453 -2.397 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.995 10.832 -0.804 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.329 10.883 -2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.195 9.514 -3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.821 9.270 -1.675 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.864 10.342 -2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.919 12.104 -2.533 1.00 0.00 H new ATOM 484 N THR A 36 -4.982 8.259 -0.661 1.00 0.00 N ATOM 485 CA THR A 36 -3.696 8.471 0.073 1.00 0.00 C ATOM 486 C THR A 36 -2.596 7.567 -0.495 1.00 0.00 C ATOM 487 O THR A 36 -2.860 6.660 -1.257 1.00 0.00 O ATOM 488 CB THR A 36 -3.993 8.103 1.531 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.011 7.115 1.580 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.456 9.352 2.286 1.00 0.00 C ATOM 0 H THR A 36 -5.088 7.346 -1.102 1.00 0.00 H new ATOM 0 HA THR A 36 -3.341 9.497 -0.022 1.00 0.00 H new ATOM 0 HB THR A 36 -3.089 7.709 1.995 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.196 6.882 2.514 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.668 9.093 3.323 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.672 10.108 2.254 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.359 9.746 1.819 1.00 0.00 H new ATOM 498 N THR A 37 -1.363 7.808 -0.133 1.00 0.00 N ATOM 499 CA THR A 37 -0.258 6.956 -0.661 1.00 0.00 C ATOM 500 C THR A 37 0.576 6.389 0.490 1.00 0.00 C ATOM 501 O THR A 37 1.437 7.058 1.026 1.00 0.00 O ATOM 502 CB THR A 37 0.621 7.878 -1.513 1.00 0.00 C ATOM 503 OG1 THR A 37 1.297 8.794 -0.665 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.221 8.652 -2.530 1.00 0.00 C ATOM 0 H THR A 37 -1.075 8.553 0.501 1.00 0.00 H new ATOM 0 HA THR A 37 -0.653 6.118 -1.236 1.00 0.00 H new ATOM 0 HB THR A 37 1.341 7.267 -2.057 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.944 8.310 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.427 9.299 -3.122 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.732 7.950 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.958 9.259 -2.005 1.00 0.00 H new ATOM 512 N THR A 38 0.351 5.161 0.861 1.00 0.00 N ATOM 513 CA THR A 38 1.164 4.570 1.963 1.00 0.00 C ATOM 514 C THR A 38 2.204 3.619 1.363 1.00 0.00 C ATOM 515 O THR A 38 1.885 2.773 0.554 1.00 0.00 O ATOM 516 CB THR A 38 0.169 3.820 2.861 1.00 0.00 C ATOM 517 OG1 THR A 38 0.824 3.421 4.057 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.367 2.581 2.140 1.00 0.00 C ATOM 0 H THR A 38 -0.353 4.545 0.455 1.00 0.00 H new ATOM 0 HA THR A 38 1.705 5.321 2.538 1.00 0.00 H new ATOM 0 HB THR A 38 -0.665 4.482 3.096 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.191 2.944 4.633 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.071 2.059 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.873 2.884 1.224 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.461 1.916 1.894 1.00 0.00 H new ATOM 526 N TRP A 39 3.444 3.754 1.739 1.00 0.00 N ATOM 527 CA TRP A 39 4.488 2.855 1.166 1.00 0.00 C ATOM 528 C TRP A 39 4.196 1.403 1.556 1.00 0.00 C ATOM 529 O TRP A 39 4.303 0.501 0.750 1.00 0.00 O ATOM 530 CB TRP A 39 5.828 3.299 1.774 1.00 0.00 C ATOM 531 CG TRP A 39 5.996 4.793 1.717 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.740 5.638 2.744 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.478 5.626 0.615 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.026 6.931 2.345 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.485 6.976 1.047 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.905 5.355 -0.701 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.900 8.010 0.213 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.323 6.396 -1.540 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.322 7.721 -1.085 1.00 0.00 C ATOM 0 H TRP A 39 3.780 4.442 2.413 1.00 0.00 H new ATOM 0 HA TRP A 39 4.507 2.915 0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.886 2.965 2.810 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.647 2.820 1.238 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.372 5.349 3.717 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.911 7.752 2.940 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.910 4.338 -1.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.895 9.030 0.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.649 6.175 -2.546 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.647 8.517 -1.738 1.00 0.00 H new