USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 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 160:sc= -1.76 (180deg=-2.32!) USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -0.015 (180deg=-0.408) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 28 TYR OH : rot 15:sc= -5.83! USER MOD Single : A 31 ASN : amide:sc= -2.24! C(o=-2.2!,f=-22!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 37 THR OG1 : rot 31:sc= 0.858 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.683 -4.474 0.447 1.00 0.00 N ATOM 143 CA PRO A 14 -8.132 -4.670 0.193 1.00 0.00 C ATOM 144 C PRO A 14 -8.557 -3.973 -1.104 1.00 0.00 C ATOM 145 O PRO A 14 -7.737 -3.617 -1.926 1.00 0.00 O ATOM 146 CB PRO A 14 -8.801 -4.027 1.406 1.00 0.00 C ATOM 147 CG PRO A 14 -7.813 -3.026 1.912 1.00 0.00 C ATOM 148 CD PRO A 14 -6.439 -3.534 1.553 1.00 0.00 C ATOM 0 HA PRO A 14 -8.403 -5.718 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.741 -3.548 1.130 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.034 -4.771 2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.991 -2.049 1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.908 -2.903 2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.780 -2.721 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.963 -4.029 2.399 1.00 0.00 H new ATOM 156 N ALA A 15 -9.835 -3.788 -1.296 1.00 0.00 N ATOM 157 CA ALA A 15 -10.317 -3.124 -2.543 1.00 0.00 C ATOM 158 C ALA A 15 -10.026 -1.622 -2.502 1.00 0.00 C ATOM 159 O ALA A 15 -9.649 -1.079 -1.483 1.00 0.00 O ATOM 160 CB ALA A 15 -11.826 -3.375 -2.564 1.00 0.00 C ATOM 0 H ALA A 15 -10.567 -4.068 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.821 -3.514 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.259 -2.917 -3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.016 -4.448 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.280 -2.939 -1.674 1.00 0.00 H new ATOM 166 N GLY A 16 -10.197 -0.948 -3.607 1.00 0.00 N ATOM 167 CA GLY A 16 -9.931 0.519 -3.639 1.00 0.00 C ATOM 168 C GLY A 16 -8.439 0.785 -3.411 1.00 0.00 C ATOM 169 O GLY A 16 -8.033 1.905 -3.164 1.00 0.00 O ATOM 0 H GLY A 16 -10.510 -1.351 -4.490 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.240 0.932 -4.599 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.520 1.021 -2.871 1.00 0.00 H new ATOM 173 N TRP A 17 -7.615 -0.227 -3.484 1.00 0.00 N ATOM 174 CA TRP A 17 -6.156 -0.017 -3.262 1.00 0.00 C ATOM 175 C TRP A 17 -5.369 -0.295 -4.544 1.00 0.00 C ATOM 176 O TRP A 17 -5.703 -1.179 -5.308 1.00 0.00 O ATOM 177 CB TRP A 17 -5.784 -1.026 -2.182 1.00 0.00 C ATOM 178 CG TRP A 17 -5.884 -0.369 -0.850 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.951 -0.440 -0.025 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.903 0.469 -0.186 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.683 0.299 1.114 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.429 0.879 1.061 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.618 0.905 -0.542 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.701 1.696 1.926 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.884 1.726 0.323 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.421 2.122 1.553 1.00 0.00 C ATOM 0 H TRP A 17 -7.890 -1.188 -3.687 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.927 1.008 -2.972 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.449 -1.888 -2.227 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.771 -1.395 -2.345 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.863 -0.984 -0.222 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.330 0.403 1.896 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.192 0.606 -1.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.121 1.997 2.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.896 2.056 0.039 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.848 2.756 2.214 1.00 0.00 H new ATOM 197 N GLU A 18 -4.322 0.449 -4.786 1.00 0.00 N ATOM 198 CA GLU A 18 -3.523 0.213 -6.022 1.00 0.00 C ATOM 199 C GLU A 18 -2.025 0.313 -5.739 1.00 0.00 C ATOM 200 O GLU A 18 -1.464 1.396 -5.736 1.00 0.00 O ATOM 201 CB GLU A 18 -3.934 1.327 -6.986 1.00 0.00 C ATOM 202 CG GLU A 18 -4.591 0.718 -8.224 1.00 0.00 C ATOM 203 CD GLU A 18 -6.007 0.256 -7.877 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.600 0.846 -6.989 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.476 -0.679 -8.507 1.00 0.00 O ATOM 0 H GLU A 18 -3.988 1.204 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.707 -0.783 -6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.626 2.010 -6.494 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.061 1.911 -7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.624 1.452 -9.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.001 -0.124 -8.585 1.00 0.00 H new ATOM 212 N MET A 19 -1.355 -0.793 -5.530 1.00 0.00 N ATOM 213 CA MET A 19 0.107 -0.707 -5.297 1.00 0.00 C ATOM 214 C MET A 19 0.749 -0.128 -6.548 1.00 0.00 C ATOM 215 O MET A 19 0.634 -0.669 -7.629 1.00 0.00 O ATOM 216 CB MET A 19 0.607 -2.126 -5.055 1.00 0.00 C ATOM 217 CG MET A 19 0.191 -3.042 -6.212 1.00 0.00 C ATOM 218 SD MET A 19 -0.217 -4.684 -5.568 1.00 0.00 S ATOM 219 CE MET A 19 -1.595 -4.184 -4.506 1.00 0.00 C ATOM 0 H MET A 19 -1.753 -1.732 -5.512 1.00 0.00 H new ATOM 0 HA MET A 19 0.352 -0.075 -4.444 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.692 -2.124 -4.956 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.202 -2.507 -4.117 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.669 -2.620 -6.732 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.999 -3.116 -6.940 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.219 -5.051 -4.287 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.206 -3.772 -3.575 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.191 -3.427 -5.016 1.00 0.00 H new ATOM 229 N ALA A 20 1.408 0.973 -6.412 1.00 0.00 N ATOM 230 CA ALA A 20 2.045 1.605 -7.593 1.00 0.00 C ATOM 231 C ALA A 20 3.443 2.086 -7.216 1.00 0.00 C ATOM 232 O ALA A 20 4.007 1.639 -6.236 1.00 0.00 O ATOM 233 CB ALA A 20 1.123 2.773 -7.948 1.00 0.00 C ATOM 0 H ALA A 20 1.537 1.470 -5.531 1.00 0.00 H new ATOM 0 HA ALA A 20 2.166 0.926 -8.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.520 3.299 -8.816 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.127 2.394 -8.178 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.063 3.459 -7.103 1.00 0.00 H new ATOM 239 N LYS A 21 4.019 2.978 -7.974 1.00 0.00 N ATOM 240 CA LYS A 21 5.387 3.442 -7.617 1.00 0.00 C ATOM 241 C LYS A 21 5.459 4.965 -7.546 1.00 0.00 C ATOM 242 O LYS A 21 4.893 5.672 -8.356 1.00 0.00 O ATOM 243 CB LYS A 21 6.297 2.904 -8.720 1.00 0.00 C ATOM 244 CG LYS A 21 6.284 1.374 -8.691 1.00 0.00 C ATOM 245 CD LYS A 21 7.610 0.843 -9.240 1.00 0.00 C ATOM 246 CE LYS A 21 7.339 -0.038 -10.461 1.00 0.00 C ATOM 247 NZ LYS A 21 6.657 -1.246 -9.917 1.00 0.00 N ATOM 0 H LYS A 21 3.611 3.398 -8.809 1.00 0.00 H new ATOM 0 HA LYS A 21 5.685 3.083 -6.632 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.959 3.263 -9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.313 3.272 -8.580 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.132 1.020 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.454 0.995 -9.287 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.261 1.673 -9.514 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.130 0.270 -8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.711 0.477 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.265 -0.303 -10.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.880 -2.069 -10.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.985 -1.422 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.629 -1.091 -9.912 1.00 0.00 H new ATOM 261 N THR A 22 6.157 5.465 -6.563 1.00 0.00 N ATOM 262 CA THR A 22 6.278 6.939 -6.407 1.00 0.00 C ATOM 263 C THR A 22 7.722 7.320 -6.083 1.00 0.00 C ATOM 264 O THR A 22 8.646 6.568 -6.325 1.00 0.00 O ATOM 265 CB THR A 22 5.360 7.288 -5.234 1.00 0.00 C ATOM 266 OG1 THR A 22 5.336 8.699 -5.064 1.00 0.00 O ATOM 267 CG2 THR A 22 5.878 6.628 -3.951 1.00 0.00 C ATOM 0 H THR A 22 6.649 4.913 -5.860 1.00 0.00 H new ATOM 0 HA THR A 22 6.004 7.474 -7.316 1.00 0.00 H new ATOM 0 HB THR A 22 4.354 6.923 -5.441 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.748 8.928 -4.315 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.219 6.881 -3.120 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.899 5.546 -4.081 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.885 6.987 -3.738 1.00 0.00 H new ATOM 304 N GLN A 26 10.326 3.344 -5.463 1.00 0.00 N ATOM 305 CA GLN A 26 9.716 2.635 -4.300 1.00 0.00 C ATOM 306 C GLN A 26 8.242 2.333 -4.579 1.00 0.00 C ATOM 307 O GLN A 26 7.512 3.172 -5.078 1.00 0.00 O ATOM 308 CB GLN A 26 9.851 3.606 -3.126 1.00 0.00 C ATOM 309 CG GLN A 26 10.928 3.098 -2.164 1.00 0.00 C ATOM 310 CD GLN A 26 10.263 2.383 -0.987 1.00 0.00 C ATOM 311 OE1 GLN A 26 9.506 1.451 -1.177 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.517 2.779 0.230 1.00 0.00 N ATOM 0 HA GLN A 26 10.203 1.681 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.113 4.599 -3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.898 3.699 -2.605 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.603 2.417 -2.683 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.531 3.931 -1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.152 3.561 0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.080 2.307 1.022 1.00 0.00 H new ATOM 321 N ARG A 27 7.795 1.143 -4.264 1.00 0.00 N ATOM 322 CA ARG A 27 6.366 0.806 -4.518 1.00 0.00 C ATOM 323 C ARG A 27 5.480 1.373 -3.421 1.00 0.00 C ATOM 324 O ARG A 27 5.545 0.955 -2.282 1.00 0.00 O ATOM 325 CB ARG A 27 6.261 -0.722 -4.501 1.00 0.00 C ATOM 326 CG ARG A 27 5.760 -1.201 -5.862 1.00 0.00 C ATOM 327 CD ARG A 27 4.691 -2.278 -5.661 1.00 0.00 C ATOM 328 NE ARG A 27 4.629 -3.002 -6.964 1.00 0.00 N ATOM 329 CZ ARG A 27 5.560 -3.865 -7.301 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.567 -4.119 -6.501 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.480 -4.483 -8.448 1.00 0.00 N ATOM 0 H ARG A 27 8.353 0.399 -3.846 1.00 0.00 H new ATOM 0 HA ARG A 27 6.042 1.226 -5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.233 -1.164 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.579 -1.044 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.347 -0.364 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.589 -1.600 -6.447 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.957 -2.952 -4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.727 -1.836 -5.408 1.00 0.00 H new ATOM 0 HE ARG A 27 3.853 -2.824 -7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.636 -3.644 -5.601 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.281 -4.792 -6.778 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.698 -4.294 -9.076 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.199 -5.155 -8.717 1.00 0.00 H new ATOM 345 N TYR A 28 4.621 2.281 -3.762 1.00 0.00 N ATOM 346 CA TYR A 28 3.701 2.819 -2.733 1.00 0.00 C ATOM 347 C TYR A 28 2.341 2.197 -2.950 1.00 0.00 C ATOM 348 O TYR A 28 2.139 1.422 -3.867 1.00 0.00 O ATOM 349 CB TYR A 28 3.674 4.351 -2.906 1.00 0.00 C ATOM 350 CG TYR A 28 2.817 4.747 -4.091 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.349 4.679 -5.375 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.496 5.178 -3.903 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.572 5.040 -6.479 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.718 5.541 -5.008 1.00 0.00 C ATOM 355 CZ TYR A 28 1.263 5.470 -6.297 1.00 0.00 C ATOM 356 OH TYR A 28 0.510 5.833 -7.392 1.00 0.00 O ATOM 0 H TYR A 28 4.515 2.672 -4.698 1.00 0.00 H new ATOM 0 HA TYR A 28 4.018 2.585 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.286 4.816 -2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.689 4.723 -3.046 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.366 4.346 -5.519 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.080 5.230 -2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.989 4.985 -7.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.299 5.875 -4.868 1.00 0.00 H new ATOM 0 HH TYR A 28 0.944 5.511 -8.209 1.00 0.00 H new ATOM 366 N PHE A 29 1.415 2.512 -2.118 1.00 0.00 N ATOM 367 CA PHE A 29 0.078 1.923 -2.273 1.00 0.00 C ATOM 368 C PHE A 29 -0.949 3.037 -2.341 1.00 0.00 C ATOM 369 O PHE A 29 -1.329 3.639 -1.353 1.00 0.00 O ATOM 370 CB PHE A 29 -0.051 0.994 -1.073 1.00 0.00 C ATOM 371 CG PHE A 29 0.977 -0.099 -1.289 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.327 0.105 -0.950 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.589 -1.294 -1.894 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.273 -0.893 -1.223 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.533 -2.293 -2.155 1.00 0.00 C ATOM 376 CZ PHE A 29 2.874 -2.092 -1.823 1.00 0.00 C ATOM 0 H PHE A 29 1.524 3.154 -1.333 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.082 1.355 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.136 1.529 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.056 0.578 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.634 1.028 -0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.446 -1.449 -2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.311 -0.736 -0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.224 -3.221 -2.614 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.603 -2.862 -2.029 1.00 0.00 H new ATOM 386 N LEU A 30 -1.353 3.329 -3.546 1.00 0.00 N ATOM 387 CA LEU A 30 -2.321 4.422 -3.793 1.00 0.00 C ATOM 388 C LEU A 30 -3.702 4.021 -3.271 1.00 0.00 C ATOM 389 O LEU A 30 -4.372 3.175 -3.833 1.00 0.00 O ATOM 390 CB LEU A 30 -2.307 4.570 -5.329 1.00 0.00 C ATOM 391 CG LEU A 30 -2.795 5.952 -5.827 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.570 7.081 -4.814 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.056 6.302 -7.114 1.00 0.00 C ATOM 0 H LEU A 30 -1.042 2.841 -4.386 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.073 5.356 -3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.293 4.400 -5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.936 3.794 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.870 5.869 -5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.935 8.020 -5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.109 6.857 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.505 7.169 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.392 7.274 -7.474 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.984 6.338 -6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.263 5.544 -7.870 1.00 0.00 H new ATOM 405 N ASN A 31 -4.122 4.621 -2.190 1.00 0.00 N ATOM 406 CA ASN A 31 -5.451 4.284 -1.612 1.00 0.00 C ATOM 407 C ASN A 31 -6.549 5.072 -2.328 1.00 0.00 C ATOM 408 O ASN A 31 -6.686 6.268 -2.145 1.00 0.00 O ATOM 409 CB ASN A 31 -5.357 4.706 -0.144 1.00 0.00 C ATOM 410 CG ASN A 31 -6.671 4.393 0.567 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.737 4.540 0.002 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.634 3.968 1.797 1.00 0.00 N ATOM 0 H ASN A 31 -3.598 5.333 -1.681 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.697 3.227 -1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.535 4.182 0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.140 5.772 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.502 3.757 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.737 3.846 2.268 1.00 0.00 H new ATOM 419 N HIS A 32 -7.332 4.407 -3.135 1.00 0.00 N ATOM 420 CA HIS A 32 -8.429 5.106 -3.862 1.00 0.00 C ATOM 421 C HIS A 32 -9.659 5.265 -2.956 1.00 0.00 C ATOM 422 O HIS A 32 -10.662 5.820 -3.354 1.00 0.00 O ATOM 423 CB HIS A 32 -8.754 4.201 -5.051 1.00 0.00 C ATOM 424 CG HIS A 32 -8.528 4.954 -6.333 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.349 5.997 -6.733 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.577 4.827 -7.317 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.881 6.453 -7.909 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.803 5.775 -8.311 1.00 0.00 N ATOM 0 H HIS A 32 -7.258 3.407 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.139 6.109 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.127 3.310 -5.025 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.789 3.864 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.776 4.102 -7.319 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.324 7.269 -8.461 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.262 5.920 -9.163 1.00 0.00 H new ATOM 436 N ILE A 33 -9.586 4.798 -1.736 1.00 0.00 N ATOM 437 CA ILE A 33 -10.753 4.945 -0.810 1.00 0.00 C ATOM 438 C ILE A 33 -10.578 6.241 -0.034 1.00 0.00 C ATOM 439 O ILE A 33 -11.387 7.146 -0.105 1.00 0.00 O ATOM 440 CB ILE A 33 -10.747 3.749 0.174 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.988 2.535 -0.407 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.199 3.357 0.467 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.212 1.291 0.463 1.00 0.00 C ATOM 0 H ILE A 33 -8.774 4.323 -1.341 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.693 4.964 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.234 4.049 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.328 2.340 -1.424 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.923 2.759 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.216 2.515 1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.722 4.204 0.912 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.694 3.073 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.669 0.447 0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.850 1.483 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.276 1.058 0.498 1.00 0.00 H new ATOM 455 N ASP A 34 -9.507 6.337 0.696 1.00 0.00 N ATOM 456 CA ASP A 34 -9.239 7.578 1.475 1.00 0.00 C ATOM 457 C ASP A 34 -8.376 8.542 0.649 1.00 0.00 C ATOM 458 O ASP A 34 -7.871 9.525 1.156 1.00 0.00 O ATOM 459 CB ASP A 34 -8.483 7.112 2.719 1.00 0.00 C ATOM 460 CG ASP A 34 -9.481 6.820 3.842 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.604 6.461 3.532 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.103 6.962 4.995 1.00 0.00 O ATOM 0 H ASP A 34 -8.801 5.607 0.789 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.154 8.110 1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.903 6.218 2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.776 7.878 3.036 1.00 0.00 H new ATOM 467 N GLN A 35 -8.201 8.271 -0.621 1.00 0.00 N ATOM 468 CA GLN A 35 -7.372 9.172 -1.476 1.00 0.00 C ATOM 469 C GLN A 35 -6.019 9.443 -0.811 1.00 0.00 C ATOM 470 O GLN A 35 -5.781 10.511 -0.285 1.00 0.00 O ATOM 471 CB GLN A 35 -8.180 10.465 -1.590 1.00 0.00 C ATOM 472 CG GLN A 35 -9.573 10.150 -2.139 1.00 0.00 C ATOM 473 CD GLN A 35 -9.689 10.676 -3.571 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.267 11.719 -3.803 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.158 9.993 -4.548 1.00 0.00 N ATOM 0 H GLN A 35 -8.597 7.463 -1.102 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.162 8.733 -2.452 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.262 10.942 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.669 11.169 -2.247 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.748 9.074 -2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.336 10.608 -1.509 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.673 9.117 -4.353 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.228 10.335 -5.506 1.00 0.00 H new ATOM 484 N THR A 36 -5.132 8.485 -0.827 1.00 0.00 N ATOM 485 CA THR A 36 -3.799 8.707 -0.188 1.00 0.00 C ATOM 486 C THR A 36 -2.758 7.729 -0.740 1.00 0.00 C ATOM 487 O THR A 36 -3.064 6.868 -1.541 1.00 0.00 O ATOM 488 CB THR A 36 -4.030 8.454 1.303 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.983 7.411 1.462 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.552 9.730 1.965 1.00 0.00 C ATOM 0 H THR A 36 -5.268 7.567 -1.250 1.00 0.00 H new ATOM 0 HA THR A 36 -3.417 9.709 -0.384 1.00 0.00 H new ATOM 0 HB THR A 36 -3.090 8.163 1.772 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.131 7.246 2.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.716 9.548 3.027 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.821 10.529 1.842 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.492 10.024 1.498 1.00 0.00 H new ATOM 498 N THR A 37 -1.528 7.854 -0.315 1.00 0.00 N ATOM 499 CA THR A 37 -0.466 6.929 -0.810 1.00 0.00 C ATOM 500 C THR A 37 0.409 6.459 0.352 1.00 0.00 C ATOM 501 O THR A 37 1.128 7.235 0.949 1.00 0.00 O ATOM 502 CB THR A 37 0.379 7.753 -1.782 1.00 0.00 C ATOM 503 OG1 THR A 37 1.060 8.772 -1.065 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.515 8.388 -2.844 1.00 0.00 C ATOM 0 H THR A 37 -1.213 8.557 0.354 1.00 0.00 H new ATOM 0 HA THR A 37 -0.895 6.046 -1.283 1.00 0.00 H new ATOM 0 HB THR A 37 1.102 7.100 -2.271 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.250 8.461 -0.155 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.096 8.973 -3.532 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.035 7.606 -3.397 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.245 9.039 -2.363 1.00 0.00 H new ATOM 512 N THR A 38 0.370 5.197 0.670 1.00 0.00 N ATOM 513 CA THR A 38 1.226 4.696 1.783 1.00 0.00 C ATOM 514 C THR A 38 2.237 3.692 1.233 1.00 0.00 C ATOM 515 O THR A 38 1.918 2.883 0.387 1.00 0.00 O ATOM 516 CB THR A 38 0.270 4.023 2.769 1.00 0.00 C ATOM 517 OG1 THR A 38 1.004 3.548 3.888 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.431 2.854 2.084 1.00 0.00 C ATOM 0 H THR A 38 -0.212 4.495 0.213 1.00 0.00 H new ATOM 0 HA THR A 38 1.789 5.494 2.267 1.00 0.00 H new ATOM 0 HB THR A 38 -0.475 4.745 3.103 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.393 3.118 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.112 2.375 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.994 3.220 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.312 2.130 1.749 1.00 0.00 H new ATOM 526 N TRP A 39 3.454 3.741 1.693 1.00 0.00 N ATOM 527 CA TRP A 39 4.476 2.786 1.173 1.00 0.00 C ATOM 528 C TRP A 39 4.110 1.358 1.588 1.00 0.00 C ATOM 529 O TRP A 39 4.388 0.407 0.887 1.00 0.00 O ATOM 530 CB TRP A 39 5.816 3.189 1.810 1.00 0.00 C ATOM 531 CG TRP A 39 6.033 4.675 1.750 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.794 5.530 2.773 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.547 5.492 0.651 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.123 6.811 2.375 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.593 6.839 1.080 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.974 5.205 -0.662 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.046 7.861 0.248 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.430 6.231 -1.499 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.468 7.555 -1.046 1.00 0.00 C ATOM 0 H TRP A 39 3.786 4.395 2.402 1.00 0.00 H new ATOM 0 HA TRP A 39 4.531 2.818 0.085 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.839 2.859 2.849 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.631 2.681 1.296 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.408 5.254 3.743 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.029 7.636 2.968 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.949 4.188 -1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.070 8.881 0.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.755 5.999 -2.502 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.824 8.339 -1.698 1.00 0.00 H new