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 153:sc= -1.25 (180deg=-2.84!) USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00141) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 28 TYR OH : rot -23:sc= -5.19! USER MOD Single : A 31 ASN : amide:sc= -1.81 K(o=-1.8,f=-19!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.34 K(o=-0.34,f=-3.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 37 THR OG1 : rot 2:sc= 0.95 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.582 -4.222 0.709 1.00 0.00 N ATOM 143 CA PRO A 14 -8.027 -4.441 0.457 1.00 0.00 C ATOM 144 C PRO A 14 -8.448 -3.828 -0.882 1.00 0.00 C ATOM 145 O PRO A 14 -7.624 -3.504 -1.714 1.00 0.00 O ATOM 146 CB PRO A 14 -8.708 -3.732 1.625 1.00 0.00 C ATOM 147 CG PRO A 14 -7.728 -2.697 2.077 1.00 0.00 C ATOM 148 CD PRO A 14 -6.351 -3.222 1.763 1.00 0.00 C ATOM 0 HA PRO A 14 -8.291 -5.497 0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.648 -3.276 1.315 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.942 -4.431 2.428 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.905 -1.750 1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.833 -2.507 3.145 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.689 -2.427 1.420 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.884 -3.668 2.641 1.00 0.00 H new ATOM 156 N ALA A 15 -9.726 -3.675 -1.100 1.00 0.00 N ATOM 157 CA ALA A 15 -10.205 -3.094 -2.389 1.00 0.00 C ATOM 158 C ALA A 15 -9.943 -1.585 -2.430 1.00 0.00 C ATOM 159 O ALA A 15 -9.569 -0.982 -1.445 1.00 0.00 O ATOM 160 CB ALA A 15 -11.706 -3.377 -2.416 1.00 0.00 C ATOM 0 H ALA A 15 -10.461 -3.928 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.690 -3.525 -3.248 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.135 -2.980 -3.336 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.874 -4.453 -2.373 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.182 -2.901 -1.559 1.00 0.00 H new ATOM 166 N GLY A 16 -10.138 -0.975 -3.569 1.00 0.00 N ATOM 167 CA GLY A 16 -9.901 0.492 -3.682 1.00 0.00 C ATOM 168 C GLY A 16 -8.415 0.802 -3.470 1.00 0.00 C ATOM 169 O GLY A 16 -8.033 1.939 -3.275 1.00 0.00 O ATOM 0 H GLY A 16 -10.451 -1.431 -4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.218 0.845 -4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.501 1.023 -2.943 1.00 0.00 H new ATOM 173 N TRP A 17 -7.571 -0.197 -3.497 1.00 0.00 N ATOM 174 CA TRP A 17 -6.117 0.052 -3.289 1.00 0.00 C ATOM 175 C TRP A 17 -5.327 -0.260 -4.561 1.00 0.00 C ATOM 176 O TRP A 17 -5.639 -1.184 -5.285 1.00 0.00 O ATOM 177 CB TRP A 17 -5.722 -0.909 -2.174 1.00 0.00 C ATOM 178 CG TRP A 17 -5.811 -0.200 -0.867 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.869 -0.244 -0.030 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.826 0.662 -0.244 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.590 0.538 1.079 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.338 1.116 0.991 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.545 1.085 -0.630 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.600 1.966 1.817 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.803 1.937 0.194 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.324 2.377 1.414 1.00 0.00 C ATOM 0 H TRP A 17 -7.827 -1.172 -3.654 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.909 1.093 -3.040 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.380 -1.778 -2.176 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.708 -1.276 -2.335 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.782 -0.797 -0.197 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.229 0.671 1.863 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.130 0.751 -1.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.010 2.303 2.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.819 2.258 -0.115 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.743 3.033 2.045 1.00 0.00 H new ATOM 197 N GLU A 18 -4.303 0.502 -4.842 1.00 0.00 N ATOM 198 CA GLU A 18 -3.500 0.232 -6.070 1.00 0.00 C ATOM 199 C GLU A 18 -2.001 0.254 -5.767 1.00 0.00 C ATOM 200 O GLU A 18 -1.383 1.305 -5.755 1.00 0.00 O ATOM 201 CB GLU A 18 -3.844 1.368 -7.034 1.00 0.00 C ATOM 202 CG GLU A 18 -4.696 0.825 -8.182 1.00 0.00 C ATOM 203 CD GLU A 18 -6.147 0.681 -7.718 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.668 1.633 -7.160 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.713 -0.379 -7.928 1.00 0.00 O ATOM 0 H GLU A 18 -3.990 1.293 -4.279 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.727 -0.752 -6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.384 2.155 -6.507 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.931 1.816 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.642 1.497 -9.038 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.310 -0.140 -8.510 1.00 0.00 H new ATOM 212 N MET A 19 -1.399 -0.886 -5.548 1.00 0.00 N ATOM 213 CA MET A 19 0.061 -0.890 -5.288 1.00 0.00 C ATOM 214 C MET A 19 0.775 -0.461 -6.563 1.00 0.00 C ATOM 215 O MET A 19 0.595 -1.038 -7.618 1.00 0.00 O ATOM 216 CB MET A 19 0.444 -2.324 -4.929 1.00 0.00 C ATOM 217 CG MET A 19 0.042 -3.280 -6.058 1.00 0.00 C ATOM 218 SD MET A 19 -0.396 -4.893 -5.363 1.00 0.00 S ATOM 219 CE MET A 19 -1.743 -4.328 -4.296 1.00 0.00 C ATOM 0 H MET A 19 -1.852 -1.800 -5.539 1.00 0.00 H new ATOM 0 HA MET A 19 0.336 -0.211 -4.481 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.518 -2.388 -4.754 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.048 -2.618 -4.002 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.803 -2.870 -6.611 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.864 -3.389 -6.766 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.453 -5.141 -4.144 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.338 -4.016 -3.333 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.251 -3.486 -4.766 1.00 0.00 H new ATOM 229 N ALA A 20 1.575 0.549 -6.474 1.00 0.00 N ATOM 230 CA ALA A 20 2.302 1.035 -7.671 1.00 0.00 C ATOM 231 C ALA A 20 3.583 1.716 -7.194 1.00 0.00 C ATOM 232 O ALA A 20 4.100 1.365 -6.153 1.00 0.00 O ATOM 233 CB ALA A 20 1.321 2.009 -8.339 1.00 0.00 C ATOM 0 H ALA A 20 1.761 1.067 -5.615 1.00 0.00 H new ATOM 0 HA ALA A 20 2.601 0.260 -8.376 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.775 2.422 -9.240 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.406 1.479 -8.604 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.085 2.818 -7.648 1.00 0.00 H new ATOM 239 N LYS A 21 4.118 2.668 -7.911 1.00 0.00 N ATOM 240 CA LYS A 21 5.371 3.306 -7.418 1.00 0.00 C ATOM 241 C LYS A 21 5.245 4.821 -7.357 1.00 0.00 C ATOM 242 O LYS A 21 4.386 5.418 -7.973 1.00 0.00 O ATOM 243 CB LYS A 21 6.459 2.886 -8.406 1.00 0.00 C ATOM 244 CG LYS A 21 6.056 3.308 -9.820 1.00 0.00 C ATOM 245 CD LYS A 21 7.288 3.297 -10.726 1.00 0.00 C ATOM 246 CE LYS A 21 6.857 3.527 -12.177 1.00 0.00 C ATOM 247 NZ LYS A 21 6.747 5.008 -12.311 1.00 0.00 N ATOM 0 H LYS A 21 3.753 3.024 -8.794 1.00 0.00 H new ATOM 0 HA LYS A 21 5.601 2.988 -6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.409 3.347 -8.135 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.605 1.807 -8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.298 2.630 -10.211 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.614 4.304 -9.802 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.988 4.073 -10.416 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.809 2.344 -10.637 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.587 3.120 -12.876 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.906 3.039 -12.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.472 5.249 -13.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.028 5.364 -11.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.665 5.445 -12.093 1.00 0.00 H new ATOM 261 N THR A 22 6.105 5.445 -6.596 1.00 0.00 N ATOM 262 CA THR A 22 6.040 6.933 -6.472 1.00 0.00 C ATOM 263 C THR A 22 7.386 7.574 -6.811 1.00 0.00 C ATOM 264 O THR A 22 8.348 6.906 -7.131 1.00 0.00 O ATOM 265 CB THR A 22 5.649 7.230 -5.014 1.00 0.00 C ATOM 266 OG1 THR A 22 5.982 8.578 -4.711 1.00 0.00 O ATOM 267 CG2 THR A 22 6.379 6.297 -4.034 1.00 0.00 C ATOM 0 H THR A 22 6.845 4.994 -6.058 1.00 0.00 H new ATOM 0 HA THR A 22 5.313 7.349 -7.170 1.00 0.00 H new ATOM 0 HB THR A 22 4.577 7.065 -4.906 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.734 8.776 -3.784 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.079 6.535 -3.013 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.120 5.262 -4.256 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.456 6.432 -4.137 1.00 0.00 H new ATOM 304 N GLN A 26 10.431 3.543 -5.122 1.00 0.00 N ATOM 305 CA GLN A 26 9.837 2.537 -4.199 1.00 0.00 C ATOM 306 C GLN A 26 8.369 2.286 -4.557 1.00 0.00 C ATOM 307 O GLN A 26 7.686 3.154 -5.089 1.00 0.00 O ATOM 308 CB GLN A 26 9.941 3.171 -2.811 1.00 0.00 C ATOM 309 CG GLN A 26 9.486 2.166 -1.752 1.00 0.00 C ATOM 310 CD GLN A 26 10.710 1.480 -1.141 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.544 0.956 -1.851 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.851 1.461 0.156 1.00 0.00 N ATOM 0 HA GLN A 26 10.347 1.575 -4.255 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.968 3.479 -2.617 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.325 4.069 -2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.915 2.674 -0.975 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.825 1.424 -2.200 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.150 1.901 0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.662 1.006 0.574 1.00 0.00 H new ATOM 321 N ARG A 27 7.876 1.107 -4.265 1.00 0.00 N ATOM 322 CA ARG A 27 6.454 0.807 -4.579 1.00 0.00 C ATOM 323 C ARG A 27 5.552 1.356 -3.495 1.00 0.00 C ATOM 324 O ARG A 27 5.601 0.934 -2.356 1.00 0.00 O ATOM 325 CB ARG A 27 6.313 -0.715 -4.626 1.00 0.00 C ATOM 326 CG ARG A 27 6.079 -1.137 -6.074 1.00 0.00 C ATOM 327 CD ARG A 27 7.425 -1.358 -6.767 1.00 0.00 C ATOM 328 NE ARG A 27 7.870 -2.709 -6.314 1.00 0.00 N ATOM 329 CZ ARG A 27 7.246 -3.793 -6.711 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.215 -3.723 -7.516 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.660 -4.961 -6.299 1.00 0.00 N ATOM 0 H ARG A 27 8.396 0.348 -3.826 1.00 0.00 H new ATOM 0 HA ARG A 27 6.170 1.263 -5.528 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.212 -1.191 -4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.482 -1.038 -3.999 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.487 -2.052 -6.106 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.509 -0.371 -6.599 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.323 -1.318 -7.851 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.145 -0.590 -6.486 1.00 0.00 H new ATOM 0 HE ARG A 27 8.670 -2.791 -5.687 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.885 -2.815 -7.844 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.742 -4.576 -7.814 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.463 -5.026 -5.673 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.180 -5.808 -6.603 1.00 0.00 H new ATOM 345 N TYR A 28 4.706 2.265 -3.847 1.00 0.00 N ATOM 346 CA TYR A 28 3.771 2.808 -2.837 1.00 0.00 C ATOM 347 C TYR A 28 2.394 2.236 -3.086 1.00 0.00 C ATOM 348 O TYR A 28 2.173 1.504 -4.031 1.00 0.00 O ATOM 349 CB TYR A 28 3.814 4.345 -2.954 1.00 0.00 C ATOM 350 CG TYR A 28 2.964 4.891 -4.097 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.658 4.114 -5.224 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.515 6.217 -4.034 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.916 4.657 -6.272 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.764 6.754 -5.079 1.00 0.00 C ATOM 355 CZ TYR A 28 1.467 5.978 -6.201 1.00 0.00 C ATOM 356 OH TYR A 28 0.743 6.517 -7.241 1.00 0.00 O ATOM 0 H TYR A 28 4.618 2.657 -4.785 1.00 0.00 H new ATOM 0 HA TYR A 28 4.048 2.531 -1.820 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.472 4.783 -2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.847 4.662 -3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.999 3.091 -5.280 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.751 6.825 -3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.688 4.056 -7.140 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.411 7.773 -5.020 1.00 0.00 H new ATOM 0 HH TYR A 28 0.935 6.022 -8.065 1.00 0.00 H new ATOM 366 N PHE A 29 1.482 2.542 -2.240 1.00 0.00 N ATOM 367 CA PHE A 29 0.128 2.000 -2.408 1.00 0.00 C ATOM 368 C PHE A 29 -0.857 3.148 -2.464 1.00 0.00 C ATOM 369 O PHE A 29 -1.150 3.808 -1.483 1.00 0.00 O ATOM 370 CB PHE A 29 -0.041 1.067 -1.214 1.00 0.00 C ATOM 371 CG PHE A 29 0.961 -0.053 -1.407 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.319 0.141 -1.102 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.540 -1.266 -1.954 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.243 -0.883 -1.349 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.464 -2.291 -2.189 1.00 0.00 C ATOM 376 CZ PHE A 29 2.814 -2.100 -1.890 1.00 0.00 C ATOM 0 H PHE A 29 1.613 3.149 -1.431 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.044 1.447 -3.331 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.141 1.595 -0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.057 0.676 -1.166 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.650 1.078 -0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.502 -1.414 -2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.288 -0.733 -1.121 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.132 -3.232 -2.603 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.526 -2.890 -2.076 1.00 0.00 H new ATOM 386 N LEU A 30 -1.323 3.404 -3.652 1.00 0.00 N ATOM 387 CA LEU A 30 -2.264 4.522 -3.889 1.00 0.00 C ATOM 388 C LEU A 30 -3.662 4.135 -3.407 1.00 0.00 C ATOM 389 O LEU A 30 -4.319 3.281 -3.972 1.00 0.00 O ATOM 390 CB LEU A 30 -2.207 4.705 -5.414 1.00 0.00 C ATOM 391 CG LEU A 30 -2.209 6.185 -5.813 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.153 6.962 -5.031 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.889 6.285 -7.302 1.00 0.00 C ATOM 0 H LEU A 30 -1.083 2.870 -4.487 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.014 5.439 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.309 4.225 -5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.060 4.205 -5.872 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.189 6.609 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.175 8.009 -5.332 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.362 6.887 -3.964 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.167 6.545 -5.238 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.886 7.332 -7.604 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.908 5.849 -7.493 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.644 5.745 -7.873 1.00 0.00 H new ATOM 405 N ASN A 31 -4.106 4.756 -2.347 1.00 0.00 N ATOM 406 CA ASN A 31 -5.450 4.439 -1.793 1.00 0.00 C ATOM 407 C ASN A 31 -6.514 5.304 -2.469 1.00 0.00 C ATOM 408 O ASN A 31 -6.596 6.497 -2.235 1.00 0.00 O ATOM 409 CB ASN A 31 -5.349 4.781 -0.306 1.00 0.00 C ATOM 410 CG ASN A 31 -6.651 4.419 0.395 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.709 4.439 -0.202 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.616 4.088 1.654 1.00 0.00 N ATOM 0 H ASN A 31 -3.590 5.474 -1.839 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.734 3.399 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.519 4.238 0.146 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.141 5.844 -0.181 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.478 3.845 2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.726 4.072 2.153 1.00 0.00 H new ATOM 419 N HIS A 32 -7.328 4.708 -3.299 1.00 0.00 N ATOM 420 CA HIS A 32 -8.396 5.484 -3.993 1.00 0.00 C ATOM 421 C HIS A 32 -9.631 5.624 -3.093 1.00 0.00 C ATOM 422 O HIS A 32 -10.589 6.286 -3.444 1.00 0.00 O ATOM 423 CB HIS A 32 -8.732 4.664 -5.239 1.00 0.00 C ATOM 424 CG HIS A 32 -8.150 5.333 -6.453 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.822 6.332 -7.141 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.960 5.159 -7.115 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.039 6.715 -8.165 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.892 6.033 -8.196 1.00 0.00 N ATOM 0 H HIS A 32 -7.299 3.714 -3.527 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.073 6.495 -4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.333 3.654 -5.141 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.813 4.571 -5.345 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.193 4.451 -6.839 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.306 7.482 -8.877 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.130 6.131 -8.867 1.00 0.00 H new ATOM 436 N ILE A 33 -9.615 5.023 -1.931 1.00 0.00 N ATOM 437 CA ILE A 33 -10.793 5.148 -1.013 1.00 0.00 C ATOM 438 C ILE A 33 -10.583 6.379 -0.144 1.00 0.00 C ATOM 439 O ILE A 33 -11.339 7.329 -0.186 1.00 0.00 O ATOM 440 CB ILE A 33 -10.846 3.889 -0.113 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.154 2.681 -0.785 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.316 3.555 0.164 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.458 1.386 -0.019 1.00 0.00 C ATOM 0 H ILE A 33 -8.845 4.455 -1.578 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.722 5.239 -1.576 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.315 4.096 0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.495 2.588 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.077 2.845 -0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.375 2.670 0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.791 4.395 0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.829 3.362 -0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.961 0.548 -0.509 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.095 1.475 1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.534 1.214 -0.008 1.00 0.00 H new ATOM 455 N ASP A 34 -9.540 6.365 0.630 1.00 0.00 N ATOM 456 CA ASP A 34 -9.238 7.535 1.501 1.00 0.00 C ATOM 457 C ASP A 34 -8.311 8.514 0.766 1.00 0.00 C ATOM 458 O ASP A 34 -7.793 9.445 1.350 1.00 0.00 O ATOM 459 CB ASP A 34 -8.536 6.947 2.726 1.00 0.00 C ATOM 460 CG ASP A 34 -9.204 7.472 3.998 1.00 0.00 C ATOM 461 OD1 ASP A 34 -9.527 8.648 4.031 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.384 6.688 4.916 1.00 0.00 O ATOM 0 H ASP A 34 -8.879 5.592 0.699 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.135 8.090 1.775 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.586 5.858 2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.480 7.218 2.718 1.00 0.00 H new ATOM 467 N GLN A 35 -8.095 8.312 -0.511 1.00 0.00 N ATOM 468 CA GLN A 35 -7.202 9.230 -1.279 1.00 0.00 C ATOM 469 C GLN A 35 -5.874 9.422 -0.542 1.00 0.00 C ATOM 470 O GLN A 35 -5.645 10.437 0.085 1.00 0.00 O ATOM 471 CB GLN A 35 -7.965 10.551 -1.360 1.00 0.00 C ATOM 472 CG GLN A 35 -9.342 10.311 -1.981 1.00 0.00 C ATOM 473 CD GLN A 35 -9.711 11.492 -2.880 1.00 0.00 C ATOM 474 OE1 GLN A 35 -8.861 12.277 -3.251 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.953 11.654 -3.248 1.00 0.00 N ATOM 0 H GLN A 35 -8.500 7.549 -1.054 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.961 8.837 -2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.074 10.981 -0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.405 11.270 -1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.335 9.388 -2.560 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.090 10.190 -1.197 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.667 10.995 -2.937 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.209 12.439 -3.847 1.00 0.00 H new ATOM 484 N THR A 36 -4.998 8.457 -0.609 1.00 0.00 N ATOM 485 CA THR A 36 -3.689 8.602 0.100 1.00 0.00 C ATOM 486 C THR A 36 -2.640 7.655 -0.490 1.00 0.00 C ATOM 487 O THR A 36 -2.942 6.814 -1.312 1.00 0.00 O ATOM 488 CB THR A 36 -3.985 8.230 1.554 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.964 7.201 1.589 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.507 9.459 2.301 1.00 0.00 C ATOM 0 H THR A 36 -5.127 7.582 -1.118 1.00 0.00 H new ATOM 0 HA THR A 36 -3.285 9.610 0.004 1.00 0.00 H new ATOM 0 HB THR A 36 -3.071 7.878 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.153 6.961 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.718 9.193 3.337 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.755 10.247 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.421 9.813 1.824 1.00 0.00 H new ATOM 498 N THR A 37 -1.408 7.786 -0.071 1.00 0.00 N ATOM 499 CA THR A 37 -0.339 6.890 -0.605 1.00 0.00 C ATOM 500 C THR A 37 0.540 6.374 0.533 1.00 0.00 C ATOM 501 O THR A 37 1.153 7.138 1.252 1.00 0.00 O ATOM 502 CB THR A 37 0.510 7.753 -1.543 1.00 0.00 C ATOM 503 OG1 THR A 37 1.255 8.686 -0.776 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.381 8.501 -2.529 1.00 0.00 C ATOM 0 H THR A 37 -1.096 8.473 0.616 1.00 0.00 H new ATOM 0 HA THR A 37 -0.771 6.029 -1.116 1.00 0.00 H new ATOM 0 HB THR A 37 1.188 7.108 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.080 8.539 0.177 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.237 9.110 -3.189 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.948 7.784 -3.123 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.070 9.144 -1.981 1.00 0.00 H new ATOM 512 N THR A 38 0.633 5.085 0.687 1.00 0.00 N ATOM 513 CA THR A 38 1.506 4.534 1.765 1.00 0.00 C ATOM 514 C THR A 38 2.565 3.630 1.134 1.00 0.00 C ATOM 515 O THR A 38 2.365 3.095 0.067 1.00 0.00 O ATOM 516 CB THR A 38 0.578 3.742 2.693 1.00 0.00 C ATOM 517 OG1 THR A 38 1.320 3.275 3.812 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.014 2.550 1.943 1.00 0.00 C ATOM 0 H THR A 38 0.147 4.391 0.119 1.00 0.00 H new ATOM 0 HA THR A 38 2.029 5.311 2.322 1.00 0.00 H new ATOM 0 HB THR A 38 -0.231 4.389 3.031 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.729 2.770 4.408 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.672 1.992 2.609 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.583 2.907 1.085 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.791 1.900 1.600 1.00 0.00 H new ATOM 526 N TRP A 39 3.690 3.457 1.771 1.00 0.00 N ATOM 527 CA TRP A 39 4.743 2.585 1.169 1.00 0.00 C ATOM 528 C TRP A 39 4.555 1.143 1.644 1.00 0.00 C ATOM 529 O TRP A 39 4.477 0.223 0.854 1.00 0.00 O ATOM 530 CB TRP A 39 6.093 3.132 1.661 1.00 0.00 C ATOM 531 CG TRP A 39 6.150 4.629 1.546 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.651 5.494 2.460 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.743 5.450 0.491 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.895 6.787 2.037 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.565 6.813 0.833 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.410 5.155 -0.714 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.031 7.841 0.016 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.880 6.189 -1.539 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.692 7.528 -1.173 1.00 0.00 C ATOM 0 H TRP A 39 3.926 3.875 2.671 1.00 0.00 H new ATOM 0 HA TRP A 39 4.690 2.588 0.080 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.250 2.839 2.699 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.901 2.689 1.079 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.144 5.218 3.373 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.613 7.621 2.553 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.561 4.126 -1.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.882 8.872 0.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.389 5.951 -2.461 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.059 8.319 -1.811 1.00 0.00 H new