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 Set 1.1: A 31 ASN : amide:sc= -3.36! C(o=-3.9!,f=-14!) USER MOD Set 1.2: A 36 THR OG1 : rot -170:sc= -0.589 USER MOD Single : A 19 MET CE :methyl 153:sc= -1.17 (180deg=-2.86!) 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= -0.588 X(o=-0.59,f=-0.09) USER MOD Single : A 28 TYR OH : rot -30:sc= -5.68! 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 37 THR OG1 : rot -2:sc= 0.764! USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.548 -3.535 1.250 1.00 0.00 N ATOM 143 CA PRO A 14 -8.012 -3.703 1.090 1.00 0.00 C ATOM 144 C PRO A 14 -8.453 -3.262 -0.308 1.00 0.00 C ATOM 145 O PRO A 14 -7.646 -2.878 -1.131 1.00 0.00 O ATOM 146 CB PRO A 14 -8.600 -2.800 2.169 1.00 0.00 C ATOM 147 CG PRO A 14 -7.552 -1.767 2.435 1.00 0.00 C ATOM 148 CD PRO A 14 -6.215 -2.385 2.105 1.00 0.00 C ATOM 0 HA PRO A 14 -8.339 -4.738 1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.529 -2.340 1.833 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.832 -3.366 3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.725 -0.879 1.827 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.581 -1.450 3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.567 -1.678 1.587 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.688 -2.699 3.006 1.00 0.00 H new ATOM 156 N ALA A 15 -9.726 -3.325 -0.588 1.00 0.00 N ATOM 157 CA ALA A 15 -10.217 -2.920 -1.938 1.00 0.00 C ATOM 158 C ALA A 15 -10.024 -1.417 -2.159 1.00 0.00 C ATOM 159 O ALA A 15 -9.860 -0.657 -1.225 1.00 0.00 O ATOM 160 CB ALA A 15 -11.704 -3.274 -1.938 1.00 0.00 C ATOM 0 H ALA A 15 -10.449 -3.640 0.060 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.673 -3.423 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.142 -3.006 -2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.823 -4.344 -1.770 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.209 -2.724 -1.144 1.00 0.00 H new ATOM 166 N GLY A 16 -10.049 -0.985 -3.392 1.00 0.00 N ATOM 167 CA GLY A 16 -9.873 0.466 -3.684 1.00 0.00 C ATOM 168 C GLY A 16 -8.407 0.863 -3.491 1.00 0.00 C ATOM 169 O GLY A 16 -8.087 2.023 -3.326 1.00 0.00 O ATOM 0 H GLY A 16 -10.184 -1.577 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.185 0.681 -4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.509 1.058 -3.026 1.00 0.00 H new ATOM 173 N TRP A 17 -7.513 -0.088 -3.510 1.00 0.00 N ATOM 174 CA TRP A 17 -6.073 0.245 -3.325 1.00 0.00 C ATOM 175 C TRP A 17 -5.286 -0.063 -4.602 1.00 0.00 C ATOM 176 O TRP A 17 -5.687 -0.882 -5.404 1.00 0.00 O ATOM 177 CB TRP A 17 -5.615 -0.642 -2.171 1.00 0.00 C ATOM 178 CG TRP A 17 -5.706 0.137 -0.901 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.803 0.230 -0.118 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.681 0.947 -0.268 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.513 1.048 0.964 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.213 1.510 0.915 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.352 1.241 -0.603 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.447 2.337 1.737 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.582 2.072 0.219 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.125 2.619 1.385 1.00 0.00 C ATOM 0 H TRP A 17 -7.717 -1.078 -3.645 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.913 1.302 -3.113 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.237 -1.535 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.591 -0.977 -2.336 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.751 -0.253 -0.304 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.177 1.279 1.703 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.920 0.824 -1.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.872 2.755 2.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.560 2.292 -0.050 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.523 3.259 2.013 1.00 0.00 H new ATOM 197 N GLU A 18 -4.176 0.597 -4.806 1.00 0.00 N ATOM 198 CA GLU A 18 -3.382 0.347 -6.046 1.00 0.00 C ATOM 199 C GLU A 18 -1.879 0.357 -5.761 1.00 0.00 C ATOM 200 O GLU A 18 -1.255 1.403 -5.753 1.00 0.00 O ATOM 201 CB GLU A 18 -3.727 1.518 -6.970 1.00 0.00 C ATOM 202 CG GLU A 18 -4.529 1.016 -8.171 1.00 0.00 C ATOM 203 CD GLU A 18 -5.878 0.474 -7.698 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.591 1.209 -7.037 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.175 -0.668 -8.006 1.00 0.00 O ATOM 0 H GLU A 18 -3.786 1.294 -4.172 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.616 -0.627 -6.475 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.303 2.265 -6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.813 2.005 -7.310 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.681 1.827 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.974 0.235 -8.691 1.00 0.00 H new ATOM 212 N MET A 19 -1.275 -0.788 -5.555 1.00 0.00 N ATOM 213 CA MET A 19 0.191 -0.794 -5.314 1.00 0.00 C ATOM 214 C MET A 19 0.893 -0.249 -6.553 1.00 0.00 C ATOM 215 O MET A 19 0.696 -0.724 -7.654 1.00 0.00 O ATOM 216 CB MET A 19 0.594 -2.248 -5.085 1.00 0.00 C ATOM 217 CG MET A 19 0.156 -3.115 -6.270 1.00 0.00 C ATOM 218 SD MET A 19 -0.191 -4.798 -5.700 1.00 0.00 S ATOM 219 CE MET A 19 -1.481 -4.376 -4.503 1.00 0.00 C ATOM 0 H MET A 19 -1.729 -1.701 -5.544 1.00 0.00 H new ATOM 0 HA MET A 19 0.464 -0.179 -4.456 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.674 -2.317 -4.955 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.138 -2.618 -4.167 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.732 -2.688 -6.736 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.938 -3.132 -7.029 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.157 -5.223 -4.383 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.023 -4.138 -3.543 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.042 -3.513 -4.861 1.00 0.00 H new ATOM 229 N ALA A 20 1.700 0.746 -6.382 1.00 0.00 N ATOM 230 CA ALA A 20 2.411 1.337 -7.544 1.00 0.00 C ATOM 231 C ALA A 20 3.745 1.922 -7.057 1.00 0.00 C ATOM 232 O ALA A 20 4.469 1.264 -6.333 1.00 0.00 O ATOM 233 CB ALA A 20 1.440 2.401 -8.071 1.00 0.00 C ATOM 0 H ALA A 20 1.903 1.182 -5.482 1.00 0.00 H new ATOM 0 HA ALA A 20 2.665 0.630 -8.334 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.879 2.897 -8.937 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.503 1.926 -8.361 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.248 3.137 -7.290 1.00 0.00 H new ATOM 239 N LYS A 21 4.095 3.131 -7.422 1.00 0.00 N ATOM 240 CA LYS A 21 5.396 3.676 -6.931 1.00 0.00 C ATOM 241 C LYS A 21 5.371 5.197 -6.808 1.00 0.00 C ATOM 242 O LYS A 21 4.534 5.871 -7.374 1.00 0.00 O ATOM 243 CB LYS A 21 6.429 3.235 -7.968 1.00 0.00 C ATOM 244 CG LYS A 21 6.103 3.878 -9.317 1.00 0.00 C ATOM 245 CD LYS A 21 5.602 2.804 -10.286 1.00 0.00 C ATOM 246 CE LYS A 21 6.621 2.618 -11.411 1.00 0.00 C ATOM 247 NZ LYS A 21 6.156 3.522 -12.501 1.00 0.00 N ATOM 0 H LYS A 21 3.551 3.750 -8.023 1.00 0.00 H new ATOM 0 HA LYS A 21 5.624 3.306 -5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.429 3.525 -7.647 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.427 2.149 -8.061 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.345 4.651 -9.190 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.989 4.365 -9.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.452 1.863 -9.757 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.636 3.094 -10.700 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.626 2.881 -11.081 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.656 1.581 -11.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.805 3.452 -13.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.199 3.244 -12.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.139 4.503 -12.155 1.00 0.00 H new ATOM 261 N THR A 22 6.300 5.732 -6.059 1.00 0.00 N ATOM 262 CA THR A 22 6.361 7.209 -5.877 1.00 0.00 C ATOM 263 C THR A 22 7.809 7.685 -5.894 1.00 0.00 C ATOM 264 O THR A 22 8.724 6.913 -6.097 1.00 0.00 O ATOM 265 CB THR A 22 5.749 7.478 -4.502 1.00 0.00 C ATOM 266 OG1 THR A 22 5.889 8.862 -4.185 1.00 0.00 O ATOM 267 CG2 THR A 22 6.460 6.624 -3.442 1.00 0.00 C ATOM 0 H THR A 22 7.021 5.206 -5.565 1.00 0.00 H new ATOM 0 HA THR A 22 5.832 7.732 -6.673 1.00 0.00 H new ATOM 0 HB THR A 22 4.691 7.216 -4.516 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.496 9.037 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.021 6.819 -2.464 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.345 5.568 -3.688 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.520 6.878 -3.421 1.00 0.00 H new ATOM 304 N GLN A 26 10.896 3.594 -5.131 1.00 0.00 N ATOM 305 CA GLN A 26 10.212 3.057 -3.915 1.00 0.00 C ATOM 306 C GLN A 26 8.743 2.743 -4.223 1.00 0.00 C ATOM 307 O GLN A 26 8.017 3.570 -4.746 1.00 0.00 O ATOM 308 CB GLN A 26 10.313 4.176 -2.879 1.00 0.00 C ATOM 309 CG GLN A 26 11.786 4.495 -2.615 1.00 0.00 C ATOM 310 CD GLN A 26 12.187 3.948 -1.242 1.00 0.00 C ATOM 311 OE1 GLN A 26 13.009 4.529 -0.561 1.00 0.00 O ATOM 312 NE2 GLN A 26 11.636 2.850 -0.805 1.00 0.00 N ATOM 0 HA GLN A 26 10.666 2.130 -3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.796 5.066 -3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.824 3.874 -1.953 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.410 4.052 -3.391 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.948 5.572 -2.651 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.946 2.363 -1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.895 2.478 0.109 1.00 0.00 H new ATOM 321 N ARG A 27 8.298 1.553 -3.905 1.00 0.00 N ATOM 322 CA ARG A 27 6.879 1.202 -4.188 1.00 0.00 C ATOM 323 C ARG A 27 5.951 1.850 -3.176 1.00 0.00 C ATOM 324 O ARG A 27 6.194 1.830 -1.986 1.00 0.00 O ATOM 325 CB ARG A 27 6.760 -0.321 -4.059 1.00 0.00 C ATOM 326 CG ARG A 27 6.684 -0.943 -5.451 1.00 0.00 C ATOM 327 CD ARG A 27 5.555 -1.976 -5.487 1.00 0.00 C ATOM 328 NE ARG A 27 6.144 -3.206 -4.875 1.00 0.00 N ATOM 329 CZ ARG A 27 5.591 -4.382 -5.061 1.00 0.00 C ATOM 330 NH1 ARG A 27 4.509 -4.513 -5.789 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.130 -5.438 -4.513 1.00 0.00 N ATOM 0 H ARG A 27 8.852 0.818 -3.466 1.00 0.00 H new ATOM 0 HA ARG A 27 6.600 1.552 -5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.618 -0.719 -3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.871 -0.580 -3.484 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.507 -0.169 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.633 -1.417 -5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.686 -1.632 -4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.222 -2.163 -6.508 1.00 0.00 H new ATOM 0 HE ARG A 27 6.987 -3.131 -4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.083 -3.693 -6.222 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.093 -5.435 -5.923 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.973 -5.344 -3.946 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.708 -6.356 -4.652 1.00 0.00 H new ATOM 345 N TYR A 28 4.862 2.366 -3.639 1.00 0.00 N ATOM 346 CA TYR A 28 3.873 2.954 -2.705 1.00 0.00 C ATOM 347 C TYR A 28 2.511 2.426 -3.077 1.00 0.00 C ATOM 348 O TYR A 28 2.334 1.786 -4.095 1.00 0.00 O ATOM 349 CB TYR A 28 3.985 4.492 -2.790 1.00 0.00 C ATOM 350 CG TYR A 28 3.128 5.109 -3.888 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.958 4.461 -5.115 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.538 6.364 -3.680 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.205 5.060 -6.126 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.797 6.967 -4.698 1.00 0.00 C ATOM 355 CZ TYR A 28 1.630 6.314 -5.922 1.00 0.00 C ATOM 356 OH TYR A 28 0.912 6.914 -6.930 1.00 0.00 O ATOM 0 H TYR A 28 4.609 2.408 -4.626 1.00 0.00 H new ATOM 0 HA TYR A 28 4.055 2.677 -1.667 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.696 4.922 -1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.027 4.763 -2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.410 3.494 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.657 6.865 -2.731 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.067 4.551 -7.069 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.353 7.939 -4.539 1.00 0.00 H new ATOM 0 HH TYR A 28 1.267 6.630 -7.798 1.00 0.00 H new ATOM 366 N PHE A 29 1.566 2.641 -2.239 1.00 0.00 N ATOM 367 CA PHE A 29 0.227 2.100 -2.516 1.00 0.00 C ATOM 368 C PHE A 29 -0.791 3.225 -2.541 1.00 0.00 C ATOM 369 O PHE A 29 -1.120 3.830 -1.535 1.00 0.00 O ATOM 370 CB PHE A 29 0.012 1.079 -1.401 1.00 0.00 C ATOM 371 CG PHE A 29 1.054 -0.007 -1.583 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.390 0.217 -1.213 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.692 -1.225 -2.164 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.353 -0.776 -1.431 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.656 -2.220 -2.371 1.00 0.00 C ATOM 376 CZ PHE A 29 2.984 -1.996 -2.008 1.00 0.00 C ATOM 0 H PHE A 29 1.658 3.168 -1.371 1.00 0.00 H new ATOM 0 HA PHE A 29 0.120 1.624 -3.491 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.113 1.550 -0.423 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.993 0.660 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.675 1.155 -0.760 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.333 -1.400 -2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.382 -0.600 -1.153 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.370 -3.163 -2.813 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.726 -2.763 -2.172 1.00 0.00 H new ATOM 386 N LEU A 30 -1.249 3.509 -3.728 1.00 0.00 N ATOM 387 CA LEU A 30 -2.228 4.599 -3.963 1.00 0.00 C ATOM 388 C LEU A 30 -3.648 4.082 -3.731 1.00 0.00 C ATOM 389 O LEU A 30 -4.130 3.232 -4.453 1.00 0.00 O ATOM 390 CB LEU A 30 -2.002 4.932 -5.442 1.00 0.00 C ATOM 391 CG LEU A 30 -2.098 6.434 -5.706 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.155 7.209 -4.791 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.700 6.689 -7.156 1.00 0.00 C ATOM 0 H LEU A 30 -0.972 3.010 -4.573 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.106 5.459 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.021 4.571 -5.750 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.740 4.408 -6.050 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.118 6.767 -5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.242 8.276 -4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.419 7.019 -3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.129 6.887 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.761 7.756 -7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.679 6.345 -7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.375 6.148 -7.819 1.00 0.00 H new ATOM 405 N ASN A 31 -4.319 4.577 -2.728 1.00 0.00 N ATOM 406 CA ASN A 31 -5.700 4.092 -2.466 1.00 0.00 C ATOM 407 C ASN A 31 -6.724 5.193 -2.765 1.00 0.00 C ATOM 408 O ASN A 31 -6.593 6.320 -2.320 1.00 0.00 O ATOM 409 CB ASN A 31 -5.700 3.658 -0.985 1.00 0.00 C ATOM 410 CG ASN A 31 -6.077 4.800 -0.034 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.134 5.388 -0.148 1.00 0.00 O ATOM 412 ND2 ASN A 31 -5.251 5.129 0.915 1.00 0.00 N ATOM 0 H ASN A 31 -3.974 5.289 -2.085 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.985 3.259 -3.108 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.401 2.834 -0.852 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.712 3.282 -0.721 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.491 5.880 1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.363 4.636 1.012 1.00 0.00 H new ATOM 419 N HIS A 32 -7.741 4.862 -3.515 1.00 0.00 N ATOM 420 CA HIS A 32 -8.786 5.865 -3.851 1.00 0.00 C ATOM 421 C HIS A 32 -9.856 5.878 -2.760 1.00 0.00 C ATOM 422 O HIS A 32 -10.523 6.869 -2.538 1.00 0.00 O ATOM 423 CB HIS A 32 -9.369 5.394 -5.185 1.00 0.00 C ATOM 424 CG HIS A 32 -8.476 5.842 -6.311 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.755 6.969 -7.068 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.309 5.326 -6.826 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.779 7.096 -7.987 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.873 6.120 -7.882 1.00 0.00 N ATOM 0 H HIS A 32 -7.891 3.934 -3.910 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.392 6.879 -3.922 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.461 4.308 -5.190 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.372 5.800 -5.319 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.808 4.440 -6.465 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.734 7.889 -8.719 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.039 5.986 -8.454 1.00 0.00 H new ATOM 436 N ILE A 33 -10.013 4.784 -2.067 1.00 0.00 N ATOM 437 CA ILE A 33 -11.031 4.723 -0.971 1.00 0.00 C ATOM 438 C ILE A 33 -10.875 5.929 -0.039 1.00 0.00 C ATOM 439 O ILE A 33 -11.840 6.558 0.348 1.00 0.00 O ATOM 440 CB ILE A 33 -10.769 3.412 -0.208 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.273 3.233 0.097 1.00 0.00 C ATOM 442 CG2 ILE A 33 -11.254 2.232 -1.047 1.00 0.00 C ATOM 443 CD1 ILE A 33 -9.020 3.524 1.576 1.00 0.00 C ATOM 0 H ILE A 33 -9.481 3.926 -2.210 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.046 4.748 -1.367 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.311 3.454 0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.960 2.217 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.681 3.905 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.069 1.302 -0.509 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.322 2.335 -1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.717 2.215 -1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.960 3.398 1.795 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.318 4.548 1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -9.602 2.834 2.187 1.00 0.00 H new ATOM 455 N ASP A 34 -9.665 6.262 0.311 1.00 0.00 N ATOM 456 CA ASP A 34 -9.439 7.434 1.202 1.00 0.00 C ATOM 457 C ASP A 34 -8.495 8.437 0.526 1.00 0.00 C ATOM 458 O ASP A 34 -8.018 9.366 1.147 1.00 0.00 O ATOM 459 CB ASP A 34 -8.795 6.856 2.462 1.00 0.00 C ATOM 460 CG ASP A 34 -9.809 6.877 3.608 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.153 7.961 4.048 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.224 5.809 4.026 1.00 0.00 O ATOM 0 H ASP A 34 -8.820 5.772 0.018 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.363 7.968 1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.460 5.835 2.277 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.913 7.437 2.732 1.00 0.00 H new ATOM 467 N GLN A 35 -8.217 8.256 -0.742 1.00 0.00 N ATOM 468 CA GLN A 35 -7.303 9.199 -1.451 1.00 0.00 C ATOM 469 C GLN A 35 -6.008 9.384 -0.657 1.00 0.00 C ATOM 470 O GLN A 35 -5.758 10.432 -0.096 1.00 0.00 O ATOM 471 CB GLN A 35 -8.076 10.517 -1.529 1.00 0.00 C ATOM 472 CG GLN A 35 -9.392 10.293 -2.279 1.00 0.00 C ATOM 473 CD GLN A 35 -10.479 11.186 -1.680 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.449 12.390 -1.840 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.445 10.643 -0.990 1.00 0.00 N ATOM 0 H GLN A 35 -8.584 7.496 -1.315 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.019 8.832 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.276 10.893 -0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.478 11.272 -2.039 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.263 10.520 -3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.688 9.246 -2.211 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.470 9.632 -0.856 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.175 11.230 -0.585 1.00 0.00 H new ATOM 484 N THR A 36 -5.181 8.374 -0.601 1.00 0.00 N ATOM 485 CA THR A 36 -3.904 8.512 0.167 1.00 0.00 C ATOM 486 C THR A 36 -2.832 7.578 -0.394 1.00 0.00 C ATOM 487 O THR A 36 -3.065 6.839 -1.333 1.00 0.00 O ATOM 488 CB THR A 36 -4.241 8.123 1.612 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.635 8.283 1.847 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.457 9.014 2.575 1.00 0.00 C ATOM 0 H THR A 36 -5.329 7.469 -1.047 1.00 0.00 H new ATOM 0 HA THR A 36 -3.510 9.526 0.101 1.00 0.00 H new ATOM 0 HB THR A 36 -3.969 7.080 1.773 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.818 8.187 2.805 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.696 8.738 3.602 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.389 8.883 2.403 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.727 10.057 2.407 1.00 0.00 H new ATOM 498 N THR A 37 -1.655 7.601 0.177 1.00 0.00 N ATOM 499 CA THR A 37 -0.562 6.710 -0.322 1.00 0.00 C ATOM 500 C THR A 37 0.270 6.186 0.845 1.00 0.00 C ATOM 501 O THR A 37 0.792 6.948 1.635 1.00 0.00 O ATOM 502 CB THR A 37 0.329 7.580 -1.218 1.00 0.00 C ATOM 503 OG1 THR A 37 1.089 8.462 -0.405 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.521 8.394 -2.190 1.00 0.00 C ATOM 0 H THR A 37 -1.403 8.197 0.966 1.00 0.00 H new ATOM 0 HA THR A 37 -0.974 5.855 -0.858 1.00 0.00 H new ATOM 0 HB THR A 37 0.993 6.933 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.839 8.338 0.534 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.128 9.005 -2.817 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.102 7.719 -2.818 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.197 9.040 -1.629 1.00 0.00 H new ATOM 512 N THR A 38 0.430 4.896 0.947 1.00 0.00 N ATOM 513 CA THR A 38 1.272 4.355 2.057 1.00 0.00 C ATOM 514 C THR A 38 2.390 3.487 1.470 1.00 0.00 C ATOM 515 O THR A 38 2.287 2.995 0.364 1.00 0.00 O ATOM 516 CB THR A 38 0.326 3.543 2.955 1.00 0.00 C ATOM 517 OG1 THR A 38 0.998 3.205 4.160 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.114 2.266 2.245 1.00 0.00 C ATOM 0 H THR A 38 0.023 4.200 0.322 1.00 0.00 H new ATOM 0 HA THR A 38 1.754 5.141 2.638 1.00 0.00 H new ATOM 0 HB THR A 38 -0.555 4.145 3.177 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.397 2.688 4.736 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.784 1.701 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.634 2.523 1.322 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.761 1.660 2.011 1.00 0.00 H new ATOM 526 N TRP A 39 3.461 3.304 2.191 1.00 0.00 N ATOM 527 CA TRP A 39 4.583 2.478 1.651 1.00 0.00 C ATOM 528 C TRP A 39 4.456 1.036 2.146 1.00 0.00 C ATOM 529 O TRP A 39 4.076 0.788 3.274 1.00 0.00 O ATOM 530 CB TRP A 39 5.887 3.096 2.192 1.00 0.00 C ATOM 531 CG TRP A 39 5.851 4.597 2.163 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.274 5.376 3.110 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.425 5.512 1.179 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.453 6.704 2.768 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.157 6.839 1.592 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.143 5.326 -0.017 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.586 7.938 0.851 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.577 6.430 -0.762 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.302 7.734 -0.330 1.00 0.00 C ATOM 0 H TRP A 39 3.610 3.687 3.125 1.00 0.00 H new ATOM 0 HA TRP A 39 4.570 2.466 0.561 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.052 2.757 3.215 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.730 2.742 1.599 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.758 5.018 3.989 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.106 7.488 3.320 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.361 4.326 -0.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.366 8.940 1.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.128 6.275 -1.677 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.643 8.579 -0.909 1.00 0.00 H new