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 160:sc= -1.74! (180deg=-2.78!) 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= 0 X(o=0,f=-0.049) USER MOD Single : A 28 TYR OH : rot -24:sc= -5.12! USER MOD Single : A 31 ASN : amide:sc= -9.23! C(o=-9.2!,f=-21!) 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= -2.4 USER MOD Single : A 37 THR OG1 : rot 14:sc= 0.933 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.823 -4.088 0.647 1.00 0.00 N ATOM 143 CA PRO A 14 -8.254 -4.332 0.328 1.00 0.00 C ATOM 144 C PRO A 14 -8.618 -3.724 -1.032 1.00 0.00 C ATOM 145 O PRO A 14 -7.760 -3.412 -1.833 1.00 0.00 O ATOM 146 CB PRO A 14 -9.001 -3.626 1.456 1.00 0.00 C ATOM 147 CG PRO A 14 -8.062 -2.567 1.941 1.00 0.00 C ATOM 148 CD PRO A 14 -6.661 -3.067 1.695 1.00 0.00 C ATOM 0 HA PRO A 14 -8.498 -5.392 0.259 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.935 -3.192 1.099 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.258 -4.322 2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.234 -1.629 1.413 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.219 -2.369 3.001 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.002 -2.262 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.224 -3.490 2.600 1.00 0.00 H new ATOM 156 N ALA A 15 -9.886 -3.555 -1.295 1.00 0.00 N ATOM 157 CA ALA A 15 -10.309 -2.971 -2.602 1.00 0.00 C ATOM 158 C ALA A 15 -10.046 -1.463 -2.620 1.00 0.00 C ATOM 159 O ALA A 15 -9.681 -0.874 -1.624 1.00 0.00 O ATOM 160 CB ALA A 15 -11.808 -3.254 -2.695 1.00 0.00 C ATOM 0 H ALA A 15 -10.648 -3.796 -0.661 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.760 -3.398 -3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.196 -2.854 -3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.978 -4.330 -2.662 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.320 -2.780 -1.858 1.00 0.00 H new ATOM 166 N GLY A 16 -10.225 -0.833 -3.750 1.00 0.00 N ATOM 167 CA GLY A 16 -9.981 0.635 -3.834 1.00 0.00 C ATOM 168 C GLY A 16 -8.497 0.929 -3.589 1.00 0.00 C ATOM 169 O GLY A 16 -8.112 2.057 -3.350 1.00 0.00 O ATOM 0 H GLY A 16 -10.530 -1.272 -4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.278 1.007 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.591 1.157 -3.097 1.00 0.00 H new ATOM 173 N TRP A 17 -7.658 -0.073 -3.639 1.00 0.00 N ATOM 174 CA TRP A 17 -6.206 0.157 -3.400 1.00 0.00 C ATOM 175 C TRP A 17 -5.400 -0.090 -4.676 1.00 0.00 C ATOM 176 O TRP A 17 -5.741 -0.936 -5.480 1.00 0.00 O ATOM 177 CB TRP A 17 -5.831 -0.865 -2.334 1.00 0.00 C ATOM 178 CG TRP A 17 -5.908 -0.218 -0.997 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.973 -0.268 -0.168 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.901 0.582 -0.328 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.680 0.450 0.979 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.409 0.994 0.926 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.606 0.983 -0.687 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.650 1.779 1.794 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.843 1.772 0.180 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.360 2.171 1.417 1.00 0.00 C ATOM 0 H TRP A 17 -7.918 -1.040 -3.835 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.996 1.182 -3.093 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.505 -1.720 -2.378 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.824 -1.243 -2.512 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.901 -0.783 -0.367 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.321 0.564 1.764 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.195 0.681 -1.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.054 2.082 2.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.847 2.075 -0.108 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.765 2.781 2.080 1.00 0.00 H new ATOM 197 N GLU A 18 -4.334 0.640 -4.874 1.00 0.00 N ATOM 198 CA GLU A 18 -3.519 0.429 -6.104 1.00 0.00 C ATOM 199 C GLU A 18 -2.023 0.413 -5.786 1.00 0.00 C ATOM 200 O GLU A 18 -1.377 1.447 -5.771 1.00 0.00 O ATOM 201 CB GLU A 18 -3.834 1.621 -7.008 1.00 0.00 C ATOM 202 CG GLU A 18 -4.742 1.169 -8.153 1.00 0.00 C ATOM 203 CD GLU A 18 -6.154 0.917 -7.618 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.703 1.817 -7.006 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.660 -0.172 -7.832 1.00 0.00 O ATOM 0 H GLU A 18 -3.996 1.366 -4.243 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.756 -0.528 -6.568 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.321 2.408 -6.433 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.911 2.042 -7.407 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.768 1.930 -8.933 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.347 0.261 -8.608 1.00 0.00 H new ATOM 212 N MET A 19 -1.449 -0.743 -5.563 1.00 0.00 N ATOM 213 CA MET A 19 0.009 -0.781 -5.296 1.00 0.00 C ATOM 214 C MET A 19 0.737 -0.384 -6.571 1.00 0.00 C ATOM 215 O MET A 19 0.558 -0.979 -7.615 1.00 0.00 O ATOM 216 CB MET A 19 0.363 -2.216 -4.914 1.00 0.00 C ATOM 217 CG MET A 19 -0.097 -3.192 -6.004 1.00 0.00 C ATOM 218 SD MET A 19 -0.656 -4.738 -5.243 1.00 0.00 S ATOM 219 CE MET A 19 -1.937 -4.029 -4.179 1.00 0.00 C ATOM 0 H MET A 19 -1.924 -1.646 -5.555 1.00 0.00 H new ATOM 0 HA MET A 19 0.294 -0.099 -4.495 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.440 -2.305 -4.769 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.108 -2.473 -3.965 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.905 -2.748 -6.585 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.721 -3.391 -6.696 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.641 -4.809 -3.888 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.476 -3.605 -3.287 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.467 -3.245 -4.720 1.00 0.00 H new ATOM 229 N ALA A 20 1.548 0.617 -6.496 1.00 0.00 N ATOM 230 CA ALA A 20 2.287 1.071 -7.696 1.00 0.00 C ATOM 231 C ALA A 20 3.575 1.740 -7.220 1.00 0.00 C ATOM 232 O ALA A 20 4.077 1.396 -6.171 1.00 0.00 O ATOM 233 CB ALA A 20 1.329 2.050 -8.388 1.00 0.00 C ATOM 0 H ALA A 20 1.735 1.149 -5.646 1.00 0.00 H new ATOM 0 HA ALA A 20 2.575 0.279 -8.387 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.797 2.439 -9.293 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.406 1.532 -8.650 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.103 2.876 -7.713 1.00 0.00 H new ATOM 239 N LYS A 21 4.128 2.672 -7.948 1.00 0.00 N ATOM 240 CA LYS A 21 5.386 3.301 -7.455 1.00 0.00 C ATOM 241 C LYS A 21 5.279 4.815 -7.403 1.00 0.00 C ATOM 242 O LYS A 21 4.432 5.420 -8.031 1.00 0.00 O ATOM 243 CB LYS A 21 6.477 2.857 -8.433 1.00 0.00 C ATOM 244 CG LYS A 21 6.207 3.458 -9.814 1.00 0.00 C ATOM 245 CD LYS A 21 7.038 2.716 -10.864 1.00 0.00 C ATOM 246 CE LYS A 21 8.524 2.849 -10.526 1.00 0.00 C ATOM 247 NZ LYS A 21 9.232 2.162 -11.642 1.00 0.00 N ATOM 0 H LYS A 21 3.775 3.018 -8.840 1.00 0.00 H new ATOM 0 HA LYS A 21 5.606 2.990 -6.434 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.455 3.176 -8.072 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.500 1.769 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.146 3.383 -10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.460 4.518 -9.817 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.753 1.664 -10.892 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.841 3.126 -11.855 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.821 3.895 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.754 2.385 -9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.259 2.210 -11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.934 1.166 -11.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.998 2.629 -12.541 1.00 0.00 H new ATOM 261 N THR A 22 6.135 5.431 -6.636 1.00 0.00 N ATOM 262 CA THR A 22 6.085 6.919 -6.517 1.00 0.00 C ATOM 263 C THR A 22 7.444 7.544 -6.835 1.00 0.00 C ATOM 264 O THR A 22 8.404 6.862 -7.137 1.00 0.00 O ATOM 265 CB THR A 22 5.676 7.226 -5.066 1.00 0.00 C ATOM 266 OG1 THR A 22 6.012 8.574 -4.767 1.00 0.00 O ATOM 267 CG2 THR A 22 6.396 6.293 -4.076 1.00 0.00 C ATOM 0 H THR A 22 6.864 4.974 -6.088 1.00 0.00 H new ATOM 0 HA THR A 22 5.374 7.340 -7.228 1.00 0.00 H new ATOM 0 HB THR A 22 4.602 7.068 -4.967 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.753 8.779 -3.844 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.087 6.534 -3.059 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.138 5.258 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.474 6.426 -4.169 1.00 0.00 H new ATOM 304 N GLN A 26 10.531 3.434 -5.180 1.00 0.00 N ATOM 305 CA GLN A 26 9.917 2.370 -4.338 1.00 0.00 C ATOM 306 C GLN A 26 8.432 2.204 -4.677 1.00 0.00 C ATOM 307 O GLN A 26 7.789 3.111 -5.196 1.00 0.00 O ATOM 308 CB GLN A 26 10.086 2.858 -2.900 1.00 0.00 C ATOM 309 CG GLN A 26 11.567 2.813 -2.518 1.00 0.00 C ATOM 310 CD GLN A 26 11.721 2.129 -1.157 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.091 2.517 -0.194 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.540 1.120 -1.038 1.00 0.00 N ATOM 0 HA GLN A 26 10.385 1.399 -4.500 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.705 3.874 -2.802 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.505 2.233 -2.222 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.133 2.271 -3.276 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.974 3.823 -2.478 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.069 0.794 -1.847 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.651 0.657 -0.136 1.00 0.00 H new ATOM 321 N ARG A 27 7.882 1.050 -4.385 1.00 0.00 N ATOM 322 CA ARG A 27 6.445 0.820 -4.683 1.00 0.00 C ATOM 323 C ARG A 27 5.575 1.359 -3.564 1.00 0.00 C ATOM 324 O ARG A 27 5.643 0.909 -2.437 1.00 0.00 O ATOM 325 CB ARG A 27 6.249 -0.693 -4.781 1.00 0.00 C ATOM 326 CG ARG A 27 5.973 -1.059 -6.238 1.00 0.00 C ATOM 327 CD ARG A 27 7.298 -1.286 -6.970 1.00 0.00 C ATOM 328 NE ARG A 27 7.593 -2.738 -6.785 1.00 0.00 N ATOM 329 CZ ARG A 27 8.610 -3.301 -7.393 1.00 0.00 C ATOM 330 NH1 ARG A 27 9.398 -2.608 -8.178 1.00 0.00 N ATOM 331 NH2 ARG A 27 8.843 -4.573 -7.212 1.00 0.00 N ATOM 0 H ARG A 27 8.369 0.264 -3.955 1.00 0.00 H new ATOM 0 HA ARG A 27 6.165 1.326 -5.607 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.138 -1.213 -4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.419 -1.008 -4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.360 -1.959 -6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.410 -0.262 -6.723 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.215 -1.031 -8.026 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.091 -0.665 -6.554 1.00 0.00 H new ATOM 0 HE ARG A 27 6.996 -3.300 -6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.225 -1.613 -8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.184 -3.063 -8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.236 -5.121 -6.602 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.632 -5.019 -7.681 1.00 0.00 H new ATOM 345 N TYR A 28 4.730 2.288 -3.875 1.00 0.00 N ATOM 346 CA TYR A 28 3.823 2.817 -2.831 1.00 0.00 C ATOM 347 C TYR A 28 2.446 2.234 -3.046 1.00 0.00 C ATOM 348 O TYR A 28 2.216 1.482 -3.975 1.00 0.00 O ATOM 349 CB TYR A 28 3.846 4.355 -2.939 1.00 0.00 C ATOM 350 CG TYR A 28 2.987 4.896 -4.078 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.654 4.110 -5.194 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.551 6.228 -4.024 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.901 4.652 -6.235 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.791 6.761 -5.065 1.00 0.00 C ATOM 355 CZ TYR A 28 1.469 5.976 -6.172 1.00 0.00 C ATOM 356 OH TYR A 28 0.732 6.512 -7.207 1.00 0.00 O ATOM 0 H TYR A 28 4.626 2.704 -4.801 1.00 0.00 H new ATOM 0 HA TYR A 28 4.135 2.538 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.500 4.783 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.875 4.686 -3.081 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.982 3.082 -5.246 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.805 6.843 -3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.652 4.044 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.451 7.785 -5.014 1.00 0.00 H new ATOM 0 HH TYR A 28 0.916 6.015 -8.031 1.00 0.00 H new ATOM 366 N PHE A 29 1.540 2.548 -2.193 1.00 0.00 N ATOM 367 CA PHE A 29 0.190 1.987 -2.343 1.00 0.00 C ATOM 368 C PHE A 29 -0.819 3.115 -2.392 1.00 0.00 C ATOM 369 O PHE A 29 -1.183 3.713 -1.395 1.00 0.00 O ATOM 370 CB PHE A 29 0.051 1.055 -1.147 1.00 0.00 C ATOM 371 CG PHE A 29 1.037 -0.069 -1.382 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.403 0.101 -1.098 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.591 -1.264 -1.943 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.306 -0.934 -1.375 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.495 -2.293 -2.224 1.00 0.00 C ATOM 376 CZ PHE A 29 2.851 -2.130 -1.941 1.00 0.00 C ATOM 0 H PHE A 29 1.673 3.170 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 29 0.016 1.432 -3.265 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.270 1.578 -0.216 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.966 0.672 -1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.756 1.027 -0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.458 -1.396 -2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.355 -0.808 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.143 -3.216 -2.661 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.548 -2.925 -2.158 1.00 0.00 H new ATOM 386 N LEU A 30 -1.231 3.422 -3.588 1.00 0.00 N ATOM 387 CA LEU A 30 -2.189 4.528 -3.810 1.00 0.00 C ATOM 388 C LEU A 30 -3.564 4.143 -3.262 1.00 0.00 C ATOM 389 O LEU A 30 -4.287 3.349 -3.834 1.00 0.00 O ATOM 390 CB LEU A 30 -2.189 4.699 -5.338 1.00 0.00 C ATOM 391 CG LEU A 30 -2.196 6.179 -5.746 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.123 6.963 -4.991 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.906 6.275 -7.240 1.00 0.00 C ATOM 0 H LEU A 30 -0.935 2.940 -4.437 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.926 5.456 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.310 4.210 -5.758 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.063 4.202 -5.759 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.172 6.601 -5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.151 8.008 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.310 6.896 -3.919 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.142 6.545 -5.215 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.908 7.322 -7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.930 5.838 -7.450 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.673 5.734 -7.795 1.00 0.00 H new ATOM 405 N ASN A 31 -3.901 4.706 -2.136 1.00 0.00 N ATOM 406 CA ASN A 31 -5.204 4.414 -1.483 1.00 0.00 C ATOM 407 C ASN A 31 -6.322 5.206 -2.167 1.00 0.00 C ATOM 408 O ASN A 31 -6.371 6.418 -2.094 1.00 0.00 O ATOM 409 CB ASN A 31 -4.995 4.885 -0.034 1.00 0.00 C ATOM 410 CG ASN A 31 -6.318 4.932 0.730 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.290 5.487 0.266 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.383 4.381 1.910 1.00 0.00 N ATOM 0 H ASN A 31 -3.314 5.370 -1.631 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.494 3.365 -1.541 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.303 4.213 0.473 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.537 5.874 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.252 4.417 2.443 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.565 3.914 2.300 1.00 0.00 H new ATOM 419 N HIS A 32 -7.229 4.528 -2.817 1.00 0.00 N ATOM 420 CA HIS A 32 -8.349 5.242 -3.489 1.00 0.00 C ATOM 421 C HIS A 32 -9.520 5.377 -2.515 1.00 0.00 C ATOM 422 O HIS A 32 -10.307 6.300 -2.591 1.00 0.00 O ATOM 423 CB HIS A 32 -8.732 4.360 -4.678 1.00 0.00 C ATOM 424 CG HIS A 32 -8.905 5.218 -5.901 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.915 6.161 -6.006 1.00 0.00 N ATOM 426 CD2 HIS A 32 -8.205 5.286 -7.081 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.796 6.751 -7.210 1.00 0.00 C ATOM 428 NE2 HIS A 32 -8.769 6.254 -7.906 1.00 0.00 N ATOM 0 H HIS A 32 -7.242 3.512 -2.911 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.075 6.247 -3.812 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.960 3.610 -4.852 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.656 3.823 -4.464 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.347 4.680 -7.331 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.451 7.531 -7.570 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.464 6.526 -8.841 1.00 0.00 H new ATOM 436 N ILE A 33 -9.629 4.459 -1.598 1.00 0.00 N ATOM 437 CA ILE A 33 -10.737 4.517 -0.603 1.00 0.00 C ATOM 438 C ILE A 33 -10.768 5.889 0.077 1.00 0.00 C ATOM 439 O ILE A 33 -11.817 6.460 0.306 1.00 0.00 O ATOM 440 CB ILE A 33 -10.428 3.413 0.415 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.021 3.590 0.992 1.00 0.00 C ATOM 442 CG2 ILE A 33 -10.528 2.048 -0.267 1.00 0.00 C ATOM 443 CD1 ILE A 33 -8.744 2.478 2.003 1.00 0.00 C ATOM 0 H ILE A 33 -8.996 3.666 -1.493 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.712 4.373 -1.067 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.151 3.476 1.228 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.281 3.562 0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.933 4.564 1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.308 1.263 0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.536 1.910 -0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.811 1.997 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.743 2.602 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.477 2.528 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.815 1.510 1.507 1.00 0.00 H new ATOM 455 N ASP A 34 -9.623 6.417 0.397 1.00 0.00 N ATOM 456 CA ASP A 34 -9.566 7.751 1.062 1.00 0.00 C ATOM 457 C ASP A 34 -8.436 8.596 0.460 1.00 0.00 C ATOM 458 O ASP A 34 -7.773 9.340 1.155 1.00 0.00 O ATOM 459 CB ASP A 34 -9.283 7.450 2.534 1.00 0.00 C ATOM 460 CG ASP A 34 -10.028 8.455 3.414 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.059 9.620 3.051 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.553 8.043 4.436 1.00 0.00 O ATOM 0 H ASP A 34 -8.717 5.981 0.227 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.489 8.316 0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.599 6.435 2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.212 7.505 2.728 1.00 0.00 H new ATOM 467 N GLN A 35 -8.231 8.484 -0.834 1.00 0.00 N ATOM 468 CA GLN A 35 -7.154 9.265 -1.545 1.00 0.00 C ATOM 469 C GLN A 35 -5.900 9.459 -0.677 1.00 0.00 C ATOM 470 O GLN A 35 -5.790 10.405 0.074 1.00 0.00 O ATOM 471 CB GLN A 35 -7.784 10.620 -1.910 1.00 0.00 C ATOM 472 CG GLN A 35 -8.464 11.251 -0.691 1.00 0.00 C ATOM 473 CD GLN A 35 -8.888 12.681 -1.031 1.00 0.00 C ATOM 474 OE1 GLN A 35 -9.848 12.889 -1.746 1.00 0.00 O ATOM 475 NE2 GLN A 35 -8.209 13.683 -0.542 1.00 0.00 N ATOM 0 H GLN A 35 -8.775 7.872 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.814 8.724 -2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.015 11.292 -2.292 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.513 10.484 -2.709 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.333 10.661 -0.400 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.782 11.254 0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.403 13.508 0.058 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.484 14.641 -0.760 1.00 0.00 H new ATOM 484 N THR A 36 -4.951 8.568 -0.788 1.00 0.00 N ATOM 485 CA THR A 36 -3.694 8.696 0.014 1.00 0.00 C ATOM 486 C THR A 36 -2.626 7.745 -0.537 1.00 0.00 C ATOM 487 O THR A 36 -2.913 6.896 -1.352 1.00 0.00 O ATOM 488 CB THR A 36 -4.079 8.296 1.444 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.170 7.385 1.411 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.478 9.543 2.236 1.00 0.00 C ATOM 0 H THR A 36 -4.990 7.754 -1.401 1.00 0.00 H new ATOM 0 HA THR A 36 -3.283 9.705 -0.024 1.00 0.00 H new ATOM 0 HB THR A 36 -3.225 7.818 1.925 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.412 7.131 2.326 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.751 9.257 3.252 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.639 10.238 2.268 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.329 10.024 1.753 1.00 0.00 H new ATOM 498 N THR A 37 -1.400 7.874 -0.107 1.00 0.00 N ATOM 499 CA THR A 37 -0.336 6.958 -0.623 1.00 0.00 C ATOM 500 C THR A 37 0.506 6.415 0.528 1.00 0.00 C ATOM 501 O THR A 37 1.183 7.155 1.214 1.00 0.00 O ATOM 502 CB THR A 37 0.555 7.804 -1.541 1.00 0.00 C ATOM 503 OG1 THR A 37 1.316 8.704 -0.753 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.294 8.589 -2.537 1.00 0.00 C ATOM 0 H THR A 37 -1.088 8.567 0.573 1.00 0.00 H new ATOM 0 HA THR A 37 -0.778 6.111 -1.148 1.00 0.00 H new ATOM 0 HB THR A 37 1.220 7.142 -2.096 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.273 8.432 0.188 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.355 9.183 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.873 7.896 -3.147 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.972 9.249 -1.996 1.00 0.00 H new ATOM 512 N THR A 38 0.497 5.129 0.733 1.00 0.00 N ATOM 513 CA THR A 38 1.329 4.555 1.828 1.00 0.00 C ATOM 514 C THR A 38 2.342 3.581 1.228 1.00 0.00 C ATOM 515 O THR A 38 2.009 2.767 0.393 1.00 0.00 O ATOM 516 CB THR A 38 0.355 3.833 2.760 1.00 0.00 C ATOM 517 OG1 THR A 38 1.066 3.312 3.874 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.327 2.691 2.010 1.00 0.00 C ATOM 0 H THR A 38 -0.046 4.454 0.195 1.00 0.00 H new ATOM 0 HA THR A 38 1.888 5.316 2.372 1.00 0.00 H new ATOM 0 HB THR A 38 -0.402 4.537 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.443 2.850 4.473 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.020 2.180 2.678 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.874 3.092 1.157 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.426 1.985 1.659 1.00 0.00 H new ATOM 526 N TRP A 39 3.579 3.663 1.631 1.00 0.00 N ATOM 527 CA TRP A 39 4.601 2.738 1.064 1.00 0.00 C ATOM 528 C TRP A 39 4.249 1.292 1.420 1.00 0.00 C ATOM 529 O TRP A 39 4.515 0.374 0.670 1.00 0.00 O ATOM 530 CB TRP A 39 5.937 3.130 1.711 1.00 0.00 C ATOM 531 CG TRP A 39 6.190 4.607 1.598 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.893 5.520 2.556 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.814 5.354 0.506 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.282 6.774 2.120 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.857 6.722 0.869 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.339 4.991 -0.751 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.399 7.687 0.024 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.886 5.963 -1.601 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.918 7.308 -1.213 1.00 0.00 C ATOM 0 H TRP A 39 3.926 4.326 2.324 1.00 0.00 H new ATOM 0 HA TRP A 39 4.649 2.811 -0.023 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.933 2.840 2.762 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.749 2.583 1.232 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.428 5.303 3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.158 7.631 2.658 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.320 3.957 -1.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.417 8.724 0.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.285 5.672 -2.561 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.344 8.051 -1.871 1.00 0.00 H new