USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 MET CE :methyl -115:sc= -4.33 (180deg=-6.91!) USER MOD Set 1.2: A 53 MET CE :methyl 143:sc= -1.34 (180deg=-4.68!) USER MOD Set 2.1: A 21 MET CE :methyl -155:sc= -11! (180deg=-14.9!) USER MOD Set 2.2: A 47 MET CE :methyl 151:sc= -2.47 (180deg=-4.68!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.58) USER MOD Single : A 29 THR OG1 : rot -22:sc= 0.276 USER MOD Single : A 43 LYS NZ :NH3+ -156:sc= -0.0816 (180deg=-0.488) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -4.13! C(o=-4.1!,f=-10!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -0.0496 K(o=-0.05,f=-1.5!) USER MOD Single : A 51 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.27) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.750 3.412 3.353 1.00 0.00 N ATOM 211 CA ALA A 18 15.544 4.028 3.894 1.00 0.00 C ATOM 212 C ALA A 18 14.883 4.937 2.864 1.00 0.00 C ATOM 213 O ALA A 18 13.690 4.812 2.586 1.00 0.00 O ATOM 214 CB ALA A 18 15.872 4.810 5.157 1.00 0.00 C ATOM 0 HA ALA A 18 14.841 3.234 4.144 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.963 5.264 5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.293 4.136 5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.596 5.591 4.924 1.00 0.00 H new ATOM 220 N TRP A 19 15.664 5.852 2.301 1.00 0.00 N ATOM 221 CA TRP A 19 15.153 6.783 1.301 1.00 0.00 C ATOM 222 C TRP A 19 14.495 6.035 0.147 1.00 0.00 C ATOM 223 O TRP A 19 13.504 6.497 -0.419 1.00 0.00 O ATOM 224 CB TRP A 19 16.283 7.668 0.774 1.00 0.00 C ATOM 225 CG TRP A 19 17.112 7.006 -0.284 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.379 6.515 -0.145 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.733 6.764 -1.643 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.811 5.982 -1.336 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.819 6.122 -2.270 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.582 7.024 -2.391 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.785 5.739 -3.609 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.550 6.645 -3.719 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.646 6.007 -4.317 1.00 0.00 C ATOM 0 H TRP A 19 16.653 5.969 2.520 1.00 0.00 H new ATOM 0 HA TRP A 19 14.401 7.412 1.777 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.857 8.586 0.370 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.928 7.954 1.605 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.957 6.542 0.767 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.722 5.552 -1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.732 7.513 -1.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.628 5.248 -4.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.666 6.843 -4.307 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.590 5.722 -5.357 1.00 0.00 H new ATOM 244 N ILE A 20 15.053 4.880 -0.198 1.00 0.00 N ATOM 245 CA ILE A 20 14.519 4.068 -1.285 1.00 0.00 C ATOM 246 C ILE A 20 13.104 3.594 -0.973 1.00 0.00 C ATOM 247 O ILE A 20 12.201 3.714 -1.800 1.00 0.00 O ATOM 248 CB ILE A 20 15.410 2.843 -1.564 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.815 3.289 -1.973 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.789 1.972 -2.645 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.825 2.163 -1.992 1.00 0.00 C ATOM 0 H ILE A 20 15.875 4.485 0.259 1.00 0.00 H new ATOM 0 HA ILE A 20 14.500 4.702 -2.172 1.00 0.00 H new ATOM 0 HB ILE A 20 15.488 2.254 -0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.770 3.742 -2.963 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.157 4.061 -1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.430 1.110 -2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.807 1.630 -2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.684 2.551 -3.563 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.798 2.552 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.899 1.724 -0.997 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.506 1.400 -2.702 1.00 0.00 H new ATOM 263 N MET A 21 12.918 3.056 0.228 1.00 0.00 N ATOM 264 CA MET A 21 11.612 2.565 0.652 1.00 0.00 C ATOM 265 C MET A 21 10.495 3.443 0.095 1.00 0.00 C ATOM 266 O MET A 21 9.474 2.941 -0.375 1.00 0.00 O ATOM 267 CB MET A 21 11.529 2.523 2.179 1.00 0.00 C ATOM 268 CG MET A 21 10.166 2.101 2.702 1.00 0.00 C ATOM 269 SD MET A 21 10.025 0.316 2.913 1.00 0.00 S ATOM 270 CE MET A 21 10.161 -0.237 1.215 1.00 0.00 C ATOM 0 H MET A 21 13.655 2.949 0.925 1.00 0.00 H new ATOM 0 HA MET A 21 11.487 1.555 0.261 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.284 1.833 2.557 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.772 3.509 2.575 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.980 2.592 3.657 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.395 2.443 2.012 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.670 -1.204 1.107 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.683 0.488 0.557 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.213 -0.333 0.947 1.00 0.00 H new ATOM 280 N SER A 22 10.696 4.756 0.151 1.00 0.00 N ATOM 281 CA SER A 22 9.704 5.703 -0.344 1.00 0.00 C ATOM 282 C SER A 22 9.372 5.426 -1.808 1.00 0.00 C ATOM 283 O SER A 22 8.203 5.367 -2.189 1.00 0.00 O ATOM 284 CB SER A 22 10.215 7.137 -0.188 1.00 0.00 C ATOM 285 OG SER A 22 10.242 7.522 1.175 1.00 0.00 O ATOM 0 H SER A 22 11.537 5.188 0.534 1.00 0.00 H new ATOM 0 HA SER A 22 8.796 5.582 0.246 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.216 7.218 -0.612 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.575 7.818 -0.749 1.00 0.00 H new ATOM 0 HG SER A 22 10.574 8.441 1.249 1.00 0.00 H new ATOM 291 N ARG A 23 10.409 5.257 -2.622 1.00 0.00 N ATOM 292 CA ARG A 23 10.228 4.988 -4.043 1.00 0.00 C ATOM 293 C ARG A 23 9.062 4.031 -4.271 1.00 0.00 C ATOM 294 O ARG A 23 8.110 4.354 -4.984 1.00 0.00 O ATOM 295 CB ARG A 23 11.509 4.400 -4.639 1.00 0.00 C ATOM 296 CG ARG A 23 12.610 5.426 -4.849 1.00 0.00 C ATOM 297 CD ARG A 23 13.590 4.980 -5.923 1.00 0.00 C ATOM 298 NE ARG A 23 13.168 5.398 -7.257 1.00 0.00 N ATOM 299 CZ ARG A 23 13.585 4.815 -8.375 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.430 3.795 -8.321 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.156 5.253 -9.552 1.00 0.00 N ATOM 0 H ARG A 23 11.383 5.302 -2.322 1.00 0.00 H new ATOM 0 HA ARG A 23 10.003 5.931 -4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.878 3.613 -3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.273 3.932 -5.595 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.169 6.382 -5.132 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.143 5.586 -3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.576 5.393 -5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.687 3.895 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 23 12.518 6.180 -7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.762 3.455 -7.418 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.748 3.350 -9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.506 6.038 -9.598 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.476 4.805 -10.411 1.00 0.00 H new ATOM 315 N LEU A 24 9.143 2.853 -3.663 1.00 0.00 N ATOM 316 CA LEU A 24 8.094 1.848 -3.800 1.00 0.00 C ATOM 317 C LEU A 24 6.746 2.403 -3.351 1.00 0.00 C ATOM 318 O LEU A 24 5.723 2.169 -3.995 1.00 0.00 O ATOM 319 CB LEU A 24 8.444 0.603 -2.982 1.00 0.00 C ATOM 320 CG LEU A 24 9.804 -0.031 -3.273 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.122 -1.107 -2.246 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.833 -0.609 -4.680 1.00 0.00 C ATOM 0 H LEU A 24 9.924 2.570 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 24 8.021 1.575 -4.853 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.407 0.865 -1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.672 -0.148 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 24 10.567 0.744 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.094 -1.547 -2.469 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.144 -0.664 -1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.356 -1.882 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.809 -1.056 -4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.060 -1.371 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.651 0.186 -5.404 1.00 0.00 H new ATOM 334 N ILE A 25 6.753 3.140 -2.245 1.00 0.00 N ATOM 335 CA ILE A 25 5.532 3.730 -1.714 1.00 0.00 C ATOM 336 C ILE A 25 4.820 4.567 -2.771 1.00 0.00 C ATOM 337 O ILE A 25 3.624 4.399 -3.011 1.00 0.00 O ATOM 338 CB ILE A 25 5.822 4.614 -0.486 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.573 3.813 0.580 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.527 5.176 0.081 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.674 2.930 1.417 1.00 0.00 C ATOM 0 H ILE A 25 7.591 3.342 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 25 4.888 2.904 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 25 6.451 5.448 -0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.327 3.194 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.103 4.504 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.749 5.798 0.948 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.028 5.777 -0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.875 4.356 0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.274 2.392 2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.936 3.546 1.932 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.163 2.215 0.772 1.00 0.00 H new ATOM 353 N LYS A 26 5.564 5.469 -3.403 1.00 0.00 N ATOM 354 CA LYS A 26 5.007 6.331 -4.438 1.00 0.00 C ATOM 355 C LYS A 26 4.062 5.550 -5.347 1.00 0.00 C ATOM 356 O LYS A 26 2.873 5.857 -5.431 1.00 0.00 O ATOM 357 CB LYS A 26 6.130 6.957 -5.269 1.00 0.00 C ATOM 358 CG LYS A 26 5.631 7.868 -6.378 1.00 0.00 C ATOM 359 CD LYS A 26 5.332 9.265 -5.859 1.00 0.00 C ATOM 360 CE LYS A 26 4.677 10.127 -6.927 1.00 0.00 C ATOM 361 NZ LYS A 26 4.328 11.480 -6.411 1.00 0.00 N ATOM 0 H LYS A 26 6.555 5.622 -3.216 1.00 0.00 H new ATOM 0 HA LYS A 26 4.440 7.123 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.785 7.527 -4.609 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.733 6.162 -5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.380 7.925 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.731 7.443 -6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.677 9.199 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.257 9.736 -5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.351 10.226 -7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.776 9.633 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.884 12.037 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.665 11.388 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.191 11.962 -6.088 1.00 0.00 H new ATOM 375 N GLN A 27 4.600 4.540 -6.023 1.00 0.00 N ATOM 376 CA GLN A 27 3.803 3.716 -6.924 1.00 0.00 C ATOM 377 C GLN A 27 2.409 3.476 -6.354 1.00 0.00 C ATOM 378 O GLN A 27 1.420 3.465 -7.088 1.00 0.00 O ATOM 379 CB GLN A 27 4.501 2.378 -7.176 1.00 0.00 C ATOM 380 CG GLN A 27 5.767 2.499 -8.009 1.00 0.00 C ATOM 381 CD GLN A 27 5.496 3.016 -9.409 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.442 4.225 -9.636 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.325 2.101 -10.355 1.00 0.00 N ATOM 0 H GLN A 27 5.583 4.273 -5.964 1.00 0.00 H new ATOM 0 HA GLN A 27 3.702 4.249 -7.869 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.749 1.921 -6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.807 1.705 -7.680 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.465 3.169 -7.507 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.250 1.524 -8.073 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.378 1.110 -10.121 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.140 2.389 -11.316 1.00 0.00 H new ATOM 392 N LEU A 28 2.337 3.285 -5.042 1.00 0.00 N ATOM 393 CA LEU A 28 1.064 3.045 -4.372 1.00 0.00 C ATOM 394 C LEU A 28 0.310 4.352 -4.151 1.00 0.00 C ATOM 395 O LEU A 28 -0.857 4.481 -4.524 1.00 0.00 O ATOM 396 CB LEU A 28 1.293 2.342 -3.033 1.00 0.00 C ATOM 397 CG LEU A 28 1.360 0.815 -3.078 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.501 0.358 -3.973 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.518 0.246 -1.676 1.00 0.00 C ATOM 0 H LEU A 28 3.146 3.292 -4.420 1.00 0.00 H new ATOM 0 HA LEU A 28 0.460 2.403 -5.013 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.224 2.714 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.492 2.630 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 28 0.425 0.441 -3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.534 -0.731 -3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.344 0.735 -4.984 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.444 0.742 -3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.564 -0.842 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.437 0.627 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.667 0.544 -1.064 1.00 0.00 H new ATOM 411 N THR A 29 0.985 5.323 -3.543 1.00 0.00 N ATOM 412 CA THR A 29 0.380 6.621 -3.273 1.00 0.00 C ATOM 413 C THR A 29 -0.391 7.131 -4.484 1.00 0.00 C ATOM 414 O THR A 29 -1.371 7.864 -4.345 1.00 0.00 O ATOM 415 CB THR A 29 1.442 7.665 -2.878 1.00 0.00 C ATOM 416 OG1 THR A 29 2.321 7.910 -3.982 1.00 0.00 O ATOM 417 CG2 THR A 29 2.248 7.190 -1.678 1.00 0.00 C ATOM 0 H THR A 29 1.951 5.235 -3.228 1.00 0.00 H new ATOM 0 HA THR A 29 -0.309 6.481 -2.440 1.00 0.00 H new ATOM 0 HB THR A 29 0.930 8.589 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.298 7.145 -4.594 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.991 7.943 -1.418 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.580 7.031 -0.831 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.750 6.255 -1.924 1.00 0.00 H new ATOM 425 N ASP A 30 0.055 6.739 -5.672 1.00 0.00 N ATOM 426 CA ASP A 30 -0.595 7.155 -6.909 1.00 0.00 C ATOM 427 C ASP A 30 -1.833 6.308 -7.184 1.00 0.00 C ATOM 428 O ASP A 30 -2.810 6.787 -7.759 1.00 0.00 O ATOM 429 CB ASP A 30 0.380 7.050 -8.083 1.00 0.00 C ATOM 430 CG ASP A 30 -0.280 7.354 -9.413 1.00 0.00 C ATOM 431 OD1 ASP A 30 -1.320 6.732 -9.715 1.00 0.00 O ATOM 432 OD2 ASP A 30 0.243 8.214 -10.153 1.00 0.00 O ATOM 0 H ASP A 30 0.865 6.133 -5.805 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.905 8.194 -6.795 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.209 7.740 -7.926 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.803 6.046 -8.112 1.00 0.00 H new ATOM 437 N MET A 31 -1.785 5.046 -6.770 1.00 0.00 N ATOM 438 CA MET A 31 -2.903 4.132 -6.972 1.00 0.00 C ATOM 439 C MET A 31 -4.124 4.583 -6.175 1.00 0.00 C ATOM 440 O MET A 31 -5.145 4.961 -6.747 1.00 0.00 O ATOM 441 CB MET A 31 -2.509 2.711 -6.563 1.00 0.00 C ATOM 442 CG MET A 31 -1.628 2.008 -7.582 1.00 0.00 C ATOM 443 SD MET A 31 -1.187 0.333 -7.081 1.00 0.00 S ATOM 444 CE MET A 31 0.584 0.355 -7.348 1.00 0.00 C ATOM 0 H MET A 31 -0.984 4.633 -6.293 1.00 0.00 H new ATOM 0 HA MET A 31 -3.159 4.139 -8.031 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.986 2.749 -5.607 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.413 2.122 -6.409 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.146 1.972 -8.541 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.718 2.589 -7.733 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.841 -0.347 -8.141 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.896 1.359 -7.637 1.00 0.00 H new ATOM 0 HE3 MET A 31 1.094 0.067 -6.429 1.00 0.00 H new ATOM 454 N GLY A 32 -4.010 4.538 -4.851 1.00 0.00 N ATOM 455 CA GLY A 32 -5.112 4.945 -3.999 1.00 0.00 C ATOM 456 C GLY A 32 -4.937 4.483 -2.565 1.00 0.00 C ATOM 457 O GLY A 32 -5.904 4.101 -1.906 1.00 0.00 O ATOM 0 H GLY A 32 -3.175 4.227 -4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.201 6.031 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.043 4.541 -4.397 1.00 0.00 H new ATOM 461 N PHE A 33 -3.700 4.515 -2.082 1.00 0.00 N ATOM 462 CA PHE A 33 -3.401 4.093 -0.719 1.00 0.00 C ATOM 463 C PHE A 33 -2.359 5.009 -0.082 1.00 0.00 C ATOM 464 O PHE A 33 -1.424 5.474 -0.734 1.00 0.00 O ATOM 465 CB PHE A 33 -2.900 2.648 -0.707 1.00 0.00 C ATOM 466 CG PHE A 33 -3.590 1.766 -1.709 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.918 1.409 -1.538 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.911 1.296 -2.821 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.555 0.597 -2.457 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.543 0.484 -3.744 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.867 0.135 -3.563 1.00 0.00 C ATOM 0 H PHE A 33 -2.888 4.829 -2.614 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.320 4.156 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.828 2.642 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.041 2.231 0.290 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.461 1.769 -0.677 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.876 1.567 -2.969 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.590 0.324 -2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.002 0.123 -4.606 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.364 -0.497 -4.284 1.00 0.00 H new ATOM 481 N PRO A 34 -2.524 5.276 1.222 1.00 0.00 N ATOM 482 CA PRO A 34 -1.609 6.138 1.976 1.00 0.00 C ATOM 483 C PRO A 34 -0.242 5.494 2.180 1.00 0.00 C ATOM 484 O PRO A 34 -0.073 4.293 1.966 1.00 0.00 O ATOM 485 CB PRO A 34 -2.320 6.321 3.319 1.00 0.00 C ATOM 486 CG PRO A 34 -3.187 5.118 3.456 1.00 0.00 C ATOM 487 CD PRO A 34 -3.617 4.756 2.061 1.00 0.00 C ATOM 0 HA PRO A 34 -1.407 7.073 1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.605 6.389 4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.910 7.238 3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.643 4.296 3.922 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.050 5.329 4.088 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.736 3.679 1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.573 5.212 1.804 1.00 0.00 H new ATOM 495 N ARG A 35 0.730 6.299 2.595 1.00 0.00 N ATOM 496 CA ARG A 35 2.083 5.807 2.828 1.00 0.00 C ATOM 497 C ARG A 35 2.155 5.007 4.125 1.00 0.00 C ATOM 498 O ARG A 35 2.932 4.061 4.239 1.00 0.00 O ATOM 499 CB ARG A 35 3.071 6.974 2.880 1.00 0.00 C ATOM 500 CG ARG A 35 2.764 7.983 3.974 1.00 0.00 C ATOM 501 CD ARG A 35 3.238 9.377 3.594 1.00 0.00 C ATOM 502 NE ARG A 35 3.549 10.188 4.768 1.00 0.00 N ATOM 503 CZ ARG A 35 3.757 11.500 4.722 1.00 0.00 C ATOM 504 NH1 ARG A 35 3.687 12.145 3.566 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.035 12.168 5.834 1.00 0.00 N ATOM 0 H ARG A 35 0.606 7.295 2.777 1.00 0.00 H new ATOM 0 HA ARG A 35 2.351 5.150 2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.076 6.581 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.069 7.484 1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.691 8.001 4.163 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.246 7.674 4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.123 9.299 2.962 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.468 9.874 3.004 1.00 0.00 H new ATOM 0 HE ARG A 35 3.610 9.722 5.673 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.473 11.634 2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.847 13.152 3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.089 11.675 6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.194 13.175 5.798 1.00 0.00 H new ATOM 519 N GLU A 36 1.339 5.396 5.100 1.00 0.00 N ATOM 520 CA GLU A 36 1.312 4.716 6.390 1.00 0.00 C ATOM 521 C GLU A 36 1.427 3.205 6.210 1.00 0.00 C ATOM 522 O GLU A 36 2.400 2.576 6.627 1.00 0.00 O ATOM 523 CB GLU A 36 0.025 5.055 7.144 1.00 0.00 C ATOM 524 CG GLU A 36 0.183 6.193 8.137 1.00 0.00 C ATOM 525 CD GLU A 36 -1.097 6.983 8.329 1.00 0.00 C ATOM 526 OE1 GLU A 36 -1.762 7.291 7.317 1.00 0.00 O ATOM 527 OE2 GLU A 36 -1.434 7.293 9.491 1.00 0.00 O ATOM 0 H GLU A 36 0.688 6.178 5.021 1.00 0.00 H new ATOM 0 HA GLU A 36 2.166 5.061 6.972 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.750 5.318 6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.320 4.167 7.674 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.504 5.790 9.097 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.971 6.863 7.793 1.00 0.00 H new ATOM 534 N PRO A 37 0.408 2.606 5.575 1.00 0.00 N ATOM 535 CA PRO A 37 0.370 1.162 5.325 1.00 0.00 C ATOM 536 C PRO A 37 1.401 0.725 4.290 1.00 0.00 C ATOM 537 O PRO A 37 2.173 -0.204 4.523 1.00 0.00 O ATOM 538 CB PRO A 37 -1.048 0.931 4.798 1.00 0.00 C ATOM 539 CG PRO A 37 -1.453 2.239 4.212 1.00 0.00 C ATOM 540 CD PRO A 37 -0.784 3.293 5.051 1.00 0.00 C ATOM 0 HA PRO A 37 0.606 0.587 6.220 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.068 0.139 4.049 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.724 0.630 5.599 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.141 2.313 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.537 2.356 4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.516 4.168 4.459 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.434 3.639 5.855 1.00 0.00 H new ATOM 548 N ALA A 38 1.408 1.402 3.146 1.00 0.00 N ATOM 549 CA ALA A 38 2.346 1.085 2.076 1.00 0.00 C ATOM 550 C ALA A 38 3.755 0.885 2.623 1.00 0.00 C ATOM 551 O ALA A 38 4.585 0.225 1.999 1.00 0.00 O ATOM 552 CB ALA A 38 2.337 2.184 1.024 1.00 0.00 C ATOM 0 H ALA A 38 0.774 2.173 2.937 1.00 0.00 H new ATOM 0 HA ALA A 38 2.029 0.151 1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.042 1.934 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.336 2.277 0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.627 3.129 1.483 1.00 0.00 H new ATOM 558 N GLU A 39 4.018 1.461 3.793 1.00 0.00 N ATOM 559 CA GLU A 39 5.329 1.346 4.422 1.00 0.00 C ATOM 560 C GLU A 39 5.387 0.128 5.339 1.00 0.00 C ATOM 561 O GLU A 39 6.260 -0.728 5.196 1.00 0.00 O ATOM 562 CB GLU A 39 5.650 2.613 5.217 1.00 0.00 C ATOM 563 CG GLU A 39 7.023 2.591 5.868 1.00 0.00 C ATOM 564 CD GLU A 39 7.072 3.396 7.152 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.570 4.540 7.154 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.613 2.884 8.154 1.00 0.00 O ATOM 0 H GLU A 39 3.342 2.011 4.323 1.00 0.00 H new ATOM 0 HA GLU A 39 6.072 1.222 3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.586 3.475 4.553 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.893 2.749 5.989 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.304 1.559 6.079 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.759 2.985 5.168 1.00 0.00 H new ATOM 573 N GLU A 40 4.451 0.058 6.280 1.00 0.00 N ATOM 574 CA GLU A 40 4.397 -1.055 7.222 1.00 0.00 C ATOM 575 C GLU A 40 4.341 -2.389 6.484 1.00 0.00 C ATOM 576 O GLU A 40 5.023 -3.344 6.854 1.00 0.00 O ATOM 577 CB GLU A 40 3.182 -0.915 8.141 1.00 0.00 C ATOM 578 CG GLU A 40 1.909 -1.509 7.561 1.00 0.00 C ATOM 579 CD GLU A 40 0.706 -1.301 8.460 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.303 -0.135 8.655 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.166 -2.306 8.969 1.00 0.00 O ATOM 0 H GLU A 40 3.720 0.758 6.411 1.00 0.00 H new ATOM 0 HA GLU A 40 5.304 -1.032 7.826 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.399 -1.400 9.093 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.017 0.141 8.352 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.713 -1.059 6.588 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.053 -2.577 7.395 1.00 0.00 H new ATOM 588 N ALA A 41 3.521 -2.447 5.439 1.00 0.00 N ATOM 589 CA ALA A 41 3.376 -3.663 4.649 1.00 0.00 C ATOM 590 C ALA A 41 4.696 -4.050 3.990 1.00 0.00 C ATOM 591 O ALA A 41 5.235 -5.128 4.243 1.00 0.00 O ATOM 592 CB ALA A 41 2.292 -3.482 3.597 1.00 0.00 C ATOM 0 H ALA A 41 2.947 -1.666 5.120 1.00 0.00 H new ATOM 0 HA ALA A 41 3.085 -4.471 5.320 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.194 -4.398 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.344 -3.260 4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.561 -2.658 2.936 1.00 0.00 H new ATOM 598 N LEU A 42 5.211 -3.166 3.143 1.00 0.00 N ATOM 599 CA LEU A 42 6.468 -3.415 2.447 1.00 0.00 C ATOM 600 C LEU A 42 7.445 -4.171 3.341 1.00 0.00 C ATOM 601 O LEU A 42 7.957 -5.227 2.968 1.00 0.00 O ATOM 602 CB LEU A 42 7.093 -2.095 1.991 1.00 0.00 C ATOM 603 CG LEU A 42 6.514 -1.484 0.715 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.925 -0.026 0.587 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.961 -2.276 -0.506 1.00 0.00 C ATOM 0 H LEU A 42 4.777 -2.270 2.922 1.00 0.00 H new ATOM 0 HA LEU A 42 6.254 -4.029 1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.989 -1.369 2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.161 -2.254 1.842 1.00 0.00 H new ATOM 0 HG LEU A 42 5.427 -1.529 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.504 0.392 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.554 0.533 1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.012 0.044 0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.539 -1.827 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.049 -2.263 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.615 -3.306 -0.418 1.00 0.00 H new ATOM 617 N LYS A 43 7.699 -3.625 4.526 1.00 0.00 N ATOM 618 CA LYS A 43 8.612 -4.248 5.477 1.00 0.00 C ATOM 619 C LYS A 43 8.315 -5.738 5.620 1.00 0.00 C ATOM 620 O LYS A 43 9.229 -6.562 5.649 1.00 0.00 O ATOM 621 CB LYS A 43 8.506 -3.563 6.841 1.00 0.00 C ATOM 622 CG LYS A 43 8.985 -2.122 6.837 1.00 0.00 C ATOM 623 CD LYS A 43 10.478 -2.030 7.101 1.00 0.00 C ATOM 624 CE LYS A 43 10.783 -2.046 8.591 1.00 0.00 C ATOM 625 NZ LYS A 43 10.261 -0.832 9.277 1.00 0.00 N ATOM 0 H LYS A 43 7.285 -2.751 4.851 1.00 0.00 H new ATOM 0 HA LYS A 43 9.627 -4.132 5.097 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.468 -3.591 7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.088 -4.129 7.568 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.756 -1.664 5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.445 -1.556 7.596 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.986 -2.863 6.616 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.871 -1.115 6.658 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.343 -2.935 9.042 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.861 -2.112 8.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.804 -0.665 10.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.355 -0.010 8.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.259 -0.972 9.516 1.00 0.00 H new ATOM 639 N SER A 44 7.033 -6.075 5.707 1.00 0.00 N ATOM 640 CA SER A 44 6.616 -7.465 5.849 1.00 0.00 C ATOM 641 C SER A 44 6.543 -8.152 4.489 1.00 0.00 C ATOM 642 O SER A 44 6.531 -9.379 4.401 1.00 0.00 O ATOM 643 CB SER A 44 5.257 -7.544 6.547 1.00 0.00 C ATOM 644 OG SER A 44 5.309 -6.955 7.834 1.00 0.00 O ATOM 0 H SER A 44 6.265 -5.405 5.682 1.00 0.00 H new ATOM 0 HA SER A 44 7.359 -7.981 6.458 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.504 -7.038 5.942 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.949 -8.586 6.633 1.00 0.00 H new ATOM 0 HG SER A 44 4.428 -7.017 8.258 1.00 0.00 H new ATOM 650 N ASN A 45 6.493 -7.350 3.430 1.00 0.00 N ATOM 651 CA ASN A 45 6.420 -7.880 2.073 1.00 0.00 C ATOM 652 C ASN A 45 7.810 -7.972 1.450 1.00 0.00 C ATOM 653 O ASN A 45 7.972 -7.802 0.242 1.00 0.00 O ATOM 654 CB ASN A 45 5.518 -6.998 1.207 1.00 0.00 C ATOM 655 CG ASN A 45 4.045 -7.260 1.454 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.409 -8.025 0.728 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.495 -6.625 2.482 1.00 0.00 N ATOM 0 H ASN A 45 6.502 -6.332 3.485 1.00 0.00 H new ATOM 0 HA ASN A 45 5.996 -8.883 2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.737 -5.950 1.410 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.744 -7.173 0.155 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.507 -6.762 2.697 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.060 -6.000 3.057 1.00 0.00 H new ATOM 664 N ASN A 46 8.809 -8.243 2.283 1.00 0.00 N ATOM 665 CA ASN A 46 10.186 -8.357 1.814 1.00 0.00 C ATOM 666 C ASN A 46 10.503 -7.273 0.789 1.00 0.00 C ATOM 667 O ASN A 46 11.260 -7.498 -0.154 1.00 0.00 O ATOM 668 CB ASN A 46 10.424 -9.739 1.201 1.00 0.00 C ATOM 669 CG ASN A 46 10.200 -10.860 2.197 1.00 0.00 C ATOM 670 OD1 ASN A 46 11.129 -11.296 2.877 1.00 0.00 O ATOM 671 ND2 ASN A 46 8.962 -11.332 2.288 1.00 0.00 N ATOM 0 H ASN A 46 8.692 -8.388 3.286 1.00 0.00 H new ATOM 0 HA ASN A 46 10.848 -8.227 2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.758 -9.875 0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.444 -9.794 0.820 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.750 -12.086 2.941 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.223 -10.940 1.705 1.00 0.00 H new ATOM 678 N MET A 47 9.920 -6.094 0.983 1.00 0.00 N ATOM 679 CA MET A 47 10.143 -4.973 0.077 1.00 0.00 C ATOM 680 C MET A 47 9.642 -5.301 -1.326 1.00 0.00 C ATOM 681 O MET A 47 10.371 -5.152 -2.306 1.00 0.00 O ATOM 682 CB MET A 47 11.629 -4.616 0.030 1.00 0.00 C ATOM 683 CG MET A 47 12.228 -4.322 1.396 1.00 0.00 C ATOM 684 SD MET A 47 12.095 -2.583 1.854 1.00 0.00 S ATOM 685 CE MET A 47 11.028 -2.691 3.289 1.00 0.00 C ATOM 0 H MET A 47 9.290 -5.890 1.759 1.00 0.00 H new ATOM 0 HA MET A 47 9.583 -4.117 0.453 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.177 -5.439 -0.428 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.765 -3.746 -0.612 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.725 -4.931 2.147 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.278 -4.615 1.399 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.247 -1.867 3.968 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.986 -2.634 2.973 1.00 0.00 H new ATOM 0 HE3 MET A 47 11.201 -3.638 3.801 1.00 0.00 H new ATOM 695 N ASN A 48 8.393 -5.747 -1.414 1.00 0.00 N ATOM 696 CA ASN A 48 7.795 -6.096 -2.698 1.00 0.00 C ATOM 697 C ASN A 48 6.575 -5.225 -2.985 1.00 0.00 C ATOM 698 O ASN A 48 5.868 -4.806 -2.068 1.00 0.00 O ATOM 699 CB ASN A 48 7.396 -7.573 -2.714 1.00 0.00 C ATOM 700 CG ASN A 48 8.589 -8.492 -2.896 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.604 -8.103 -3.473 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.471 -9.719 -2.402 1.00 0.00 N ATOM 0 H ASN A 48 7.776 -5.875 -0.612 1.00 0.00 H new ATOM 0 HA ASN A 48 8.537 -5.919 -3.476 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.890 -7.820 -1.781 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.682 -7.745 -3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.241 -10.382 -2.494 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.611 -9.999 -1.931 1.00 0.00 H new ATOM 709 N LEU A 49 6.334 -4.958 -4.264 1.00 0.00 N ATOM 710 CA LEU A 49 5.199 -4.137 -4.673 1.00 0.00 C ATOM 711 C LEU A 49 3.952 -4.993 -4.868 1.00 0.00 C ATOM 712 O LEU A 49 2.936 -4.787 -4.203 1.00 0.00 O ATOM 713 CB LEU A 49 5.526 -3.389 -5.966 1.00 0.00 C ATOM 714 CG LEU A 49 4.824 -2.044 -6.159 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.220 -1.073 -5.057 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.151 -1.463 -7.527 1.00 0.00 C ATOM 0 H LEU A 49 6.909 -5.298 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 49 5.001 -3.413 -3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.603 -3.223 -6.004 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.273 -4.033 -6.809 1.00 0.00 H new ATOM 0 HG LEU A 49 3.748 -2.206 -6.103 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.711 -0.121 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.935 -1.485 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.298 -0.916 -5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.643 -0.506 -7.647 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.228 -1.315 -7.612 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.817 -2.151 -8.304 1.00 0.00 H new ATOM 728 N ASP A 50 4.036 -5.954 -5.781 1.00 0.00 N ATOM 729 CA ASP A 50 2.915 -6.843 -6.061 1.00 0.00 C ATOM 730 C ASP A 50 2.409 -7.500 -4.780 1.00 0.00 C ATOM 731 O ASP A 50 1.203 -7.612 -4.564 1.00 0.00 O ATOM 732 CB ASP A 50 3.327 -7.916 -7.070 1.00 0.00 C ATOM 733 CG ASP A 50 3.880 -7.323 -8.351 1.00 0.00 C ATOM 734 OD1 ASP A 50 3.437 -6.221 -8.734 1.00 0.00 O ATOM 735 OD2 ASP A 50 4.756 -7.963 -8.972 1.00 0.00 O ATOM 0 H ASP A 50 4.869 -6.137 -6.340 1.00 0.00 H new ATOM 0 HA ASP A 50 2.108 -6.246 -6.486 1.00 0.00 H new ATOM 0 HB2 ASP A 50 4.078 -8.565 -6.620 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.465 -8.541 -7.304 1.00 0.00 H new ATOM 740 N GLN A 51 3.340 -7.933 -3.936 1.00 0.00 N ATOM 741 CA GLN A 51 2.987 -8.580 -2.678 1.00 0.00 C ATOM 742 C GLN A 51 2.312 -7.595 -1.729 1.00 0.00 C ATOM 743 O GLN A 51 1.255 -7.883 -1.168 1.00 0.00 O ATOM 744 CB GLN A 51 4.234 -9.170 -2.016 1.00 0.00 C ATOM 745 CG GLN A 51 4.830 -10.342 -2.779 1.00 0.00 C ATOM 746 CD GLN A 51 3.782 -11.344 -3.223 1.00 0.00 C ATOM 747 OE1 GLN A 51 3.666 -11.653 -4.409 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.012 -11.856 -2.270 1.00 0.00 N ATOM 0 H GLN A 51 4.343 -7.848 -4.100 1.00 0.00 H new ATOM 0 HA GLN A 51 2.285 -9.384 -2.897 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.988 -8.389 -1.919 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.980 -9.495 -1.007 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.363 -9.968 -3.653 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.564 -10.845 -2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.144 -11.571 -1.300 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.289 -12.535 -2.508 1.00 0.00 H new ATOM 757 N ALA A 52 2.929 -6.431 -1.555 1.00 0.00 N ATOM 758 CA ALA A 52 2.387 -5.403 -0.676 1.00 0.00 C ATOM 759 C ALA A 52 0.985 -4.990 -1.112 1.00 0.00 C ATOM 760 O ALA A 52 0.037 -5.057 -0.331 1.00 0.00 O ATOM 761 CB ALA A 52 3.310 -4.194 -0.646 1.00 0.00 C ATOM 0 H ALA A 52 3.805 -6.177 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 52 2.318 -5.819 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.893 -3.434 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.291 -4.494 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.408 -3.786 -1.652 1.00 0.00 H new ATOM 767 N MET A 53 0.863 -4.563 -2.365 1.00 0.00 N ATOM 768 CA MET A 53 -0.424 -4.141 -2.905 1.00 0.00 C ATOM 769 C MET A 53 -1.520 -5.139 -2.545 1.00 0.00 C ATOM 770 O MET A 53 -2.484 -4.797 -1.861 1.00 0.00 O ATOM 771 CB MET A 53 -0.338 -3.987 -4.425 1.00 0.00 C ATOM 772 CG MET A 53 0.116 -2.606 -4.871 1.00 0.00 C ATOM 773 SD MET A 53 0.921 -2.628 -6.484 1.00 0.00 S ATOM 774 CE MET A 53 -0.496 -2.782 -7.568 1.00 0.00 C ATOM 0 H MET A 53 1.639 -4.500 -3.024 1.00 0.00 H new ATOM 0 HA MET A 53 -0.676 -3.177 -2.463 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.353 -4.732 -4.819 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.315 -4.197 -4.859 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.745 -1.939 -4.908 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.804 -2.197 -4.131 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.329 -2.194 -8.470 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.636 -3.829 -7.838 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.387 -2.417 -7.057 1.00 0.00 H new ATOM 784 N SER A 54 -1.364 -6.375 -3.009 1.00 0.00 N ATOM 785 CA SER A 54 -2.343 -7.422 -2.739 1.00 0.00 C ATOM 786 C SER A 54 -2.654 -7.502 -1.248 1.00 0.00 C ATOM 787 O SER A 54 -3.807 -7.675 -0.852 1.00 0.00 O ATOM 788 CB SER A 54 -1.826 -8.773 -3.237 1.00 0.00 C ATOM 789 OG SER A 54 -2.603 -9.839 -2.720 1.00 0.00 O ATOM 0 H SER A 54 -0.569 -6.676 -3.573 1.00 0.00 H new ATOM 0 HA SER A 54 -3.261 -7.174 -3.271 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.851 -8.796 -4.326 1.00 0.00 H new ATOM 0 HB3 SER A 54 -0.785 -8.900 -2.939 1.00 0.00 H new ATOM 0 HG SER A 54 -2.253 -10.691 -3.054 1.00 0.00 H new ATOM 795 N ALA A 55 -1.618 -7.375 -0.426 1.00 0.00 N ATOM 796 CA ALA A 55 -1.780 -7.431 1.022 1.00 0.00 C ATOM 797 C ALA A 55 -2.746 -6.356 1.508 1.00 0.00 C ATOM 798 O ALA A 55 -3.489 -6.562 2.469 1.00 0.00 O ATOM 799 CB ALA A 55 -0.432 -7.283 1.710 1.00 0.00 C ATOM 0 H ALA A 55 -0.657 -7.233 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.201 -8.403 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.568 -7.327 2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.228 -8.091 1.395 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.012 -6.325 1.439 1.00 0.00 H new ATOM 805 N LEU A 56 -2.730 -5.207 0.841 1.00 0.00 N ATOM 806 CA LEU A 56 -3.604 -4.098 1.206 1.00 0.00 C ATOM 807 C LEU A 56 -4.983 -4.261 0.575 1.00 0.00 C ATOM 808 O LEU A 56 -6.004 -3.992 1.210 1.00 0.00 O ATOM 809 CB LEU A 56 -2.985 -2.769 0.767 1.00 0.00 C ATOM 810 CG LEU A 56 -1.496 -2.592 1.067 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.884 -1.557 0.135 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.288 -2.192 2.520 1.00 0.00 C ATOM 0 H LEU A 56 -2.121 -5.019 0.044 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.718 -4.099 2.290 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.135 -2.658 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.532 -1.959 1.250 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.995 -3.545 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.176 -1.444 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.000 -1.884 -0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.389 -0.601 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.222 -2.071 2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.802 -1.251 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.690 -2.967 3.172 1.00 0.00 H new ATOM 824 N LEU A 57 -5.007 -4.706 -0.676 1.00 0.00 N ATOM 825 CA LEU A 57 -6.262 -4.909 -1.392 1.00 0.00 C ATOM 826 C LEU A 57 -7.117 -5.968 -0.704 1.00 0.00 C ATOM 827 O LEU A 57 -8.320 -5.785 -0.521 1.00 0.00 O ATOM 828 CB LEU A 57 -5.985 -5.321 -2.839 1.00 0.00 C ATOM 829 CG LEU A 57 -5.703 -4.182 -3.820 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.058 -4.717 -5.088 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.986 -3.431 -4.148 1.00 0.00 C ATOM 0 H LEU A 57 -4.172 -4.933 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.811 -3.967 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.131 -5.999 -2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.843 -5.885 -3.205 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.008 -3.486 -3.349 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.865 -3.892 -5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.118 -5.209 -4.838 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.728 -5.434 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.767 -2.624 -4.847 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.704 -4.116 -4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.407 -3.014 -3.233 1.00 0.00 H new ATOM 843 N GLU A 58 -6.486 -7.075 -0.324 1.00 0.00 N ATOM 844 CA GLU A 58 -7.190 -8.162 0.346 1.00 0.00 C ATOM 845 C GLU A 58 -8.059 -7.630 1.481 1.00 0.00 C ATOM 846 O GLU A 58 -9.276 -7.817 1.488 1.00 0.00 O ATOM 847 CB GLU A 58 -6.192 -9.186 0.890 1.00 0.00 C ATOM 848 CG GLU A 58 -5.820 -10.266 -0.113 1.00 0.00 C ATOM 849 CD GLU A 58 -7.001 -11.136 -0.499 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.382 -12.009 0.309 1.00 0.00 O ATOM 851 OE2 GLU A 58 -7.542 -10.944 -1.607 1.00 0.00 O ATOM 0 H GLU A 58 -5.490 -7.242 -0.469 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.836 -8.648 -0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.287 -8.667 1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.615 -9.656 1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.410 -9.799 -1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.034 -10.893 0.308 1.00 0.00 H new