USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 24 GLN : amide:sc= 1.21 K(o=2.4,f=-6.8!) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.22 K(o=2.4,f=-5.7!) USER MOD Set 2.1: A 19 ASN : amide:sc= -0.0952 X(o=-0.2,f=-0.04) USER MOD Set 2.2: A 50 ASN : amide:sc= -0.105 X(o=-0.2,f=-0.45) USER MOD Single : A 21 ASN : amide:sc= 0.0919 K(o=0.092,f=-6.5!) USER MOD Single : A 26 ASN : amide:sc= 0.88 K(o=0.88,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.21) USER MOD Single : A 31 SER OG : rot 76:sc= 0.814 USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0616) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 47 GLN : amide:sc= 0.342 X(o=0.34,f=-0.11) USER MOD Single : A 48 LYS NZ :NH3+ -143:sc= -0.128 (180deg=-1.01) USER MOD Single : A 52 SER OG : rot -30:sc= 0.773 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.682 -8.665 -2.169 1.00 0.00 N ATOM 281 CA ASN A 19 -1.687 -9.552 -1.569 1.00 0.00 C ATOM 282 C ASN A 19 -0.965 -8.896 -0.390 1.00 0.00 C ATOM 283 O ASN A 19 -0.136 -9.545 0.246 1.00 0.00 O ATOM 284 CB ASN A 19 -0.671 -10.006 -2.624 1.00 0.00 C ATOM 285 CG ASN A 19 -1.348 -10.628 -3.842 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.782 -11.776 -3.800 1.00 0.00 O ATOM 287 ND2 ASN A 19 -1.442 -9.867 -4.933 1.00 0.00 N ATOM 0 HA ASN A 19 -2.220 -10.421 -1.184 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.071 -9.153 -2.940 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.013 -10.730 -2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.888 -10.234 -5.774 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.068 -8.918 -4.927 1.00 0.00 H new ATOM 294 N LEU A 20 -1.280 -7.632 -0.077 1.00 0.00 N ATOM 295 CA LEU A 20 -0.806 -6.988 1.136 1.00 0.00 C ATOM 296 C LEU A 20 -1.609 -7.510 2.328 1.00 0.00 C ATOM 297 O LEU A 20 -2.792 -7.817 2.189 1.00 0.00 O ATOM 298 CB LEU A 20 -0.972 -5.466 1.038 1.00 0.00 C ATOM 299 CG LEU A 20 -0.251 -4.817 -0.151 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.543 -3.313 -0.148 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.263 -5.032 -0.081 1.00 0.00 C ATOM 0 H LEU A 20 -1.868 -7.037 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 20 0.252 -7.217 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.035 -5.234 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.604 -5.014 1.959 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.617 -5.282 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.035 -2.842 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.617 -3.151 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.185 -2.875 0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.738 -4.558 -0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.651 -4.591 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.480 -6.100 -0.090 1.00 0.00 H new ATOM 313 N ASN A 21 -0.977 -7.596 3.504 1.00 0.00 N ATOM 314 CA ASN A 21 -1.687 -7.857 4.751 1.00 0.00 C ATOM 315 C ASN A 21 -2.108 -6.525 5.381 1.00 0.00 C ATOM 316 O ASN A 21 -1.780 -5.459 4.861 1.00 0.00 O ATOM 317 CB ASN A 21 -0.853 -8.748 5.686 1.00 0.00 C ATOM 318 CG ASN A 21 0.431 -8.097 6.193 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.411 -6.982 6.706 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.558 -8.799 6.064 1.00 0.00 N ATOM 0 H ASN A 21 0.031 -7.487 3.613 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.598 -8.422 4.553 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.466 -9.030 6.542 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.597 -9.668 5.160 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.441 -8.412 6.397 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.537 -9.723 5.632 1.00 0.00 H new ATOM 327 N ALA A 22 -2.841 -6.591 6.499 1.00 0.00 N ATOM 328 CA ALA A 22 -3.372 -5.421 7.186 1.00 0.00 C ATOM 329 C ALA A 22 -2.263 -4.435 7.559 1.00 0.00 C ATOM 330 O ALA A 22 -2.326 -3.270 7.173 1.00 0.00 O ATOM 331 CB ALA A 22 -4.155 -5.861 8.426 1.00 0.00 C ATOM 0 H ALA A 22 -3.082 -7.472 6.953 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.047 -4.900 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.550 -4.983 8.937 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.979 -6.508 8.125 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.494 -6.406 9.100 1.00 0.00 H new ATOM 337 N ASP A 23 -1.252 -4.902 8.302 1.00 0.00 N ATOM 338 CA ASP A 23 -0.138 -4.081 8.760 1.00 0.00 C ATOM 339 C ASP A 23 0.538 -3.354 7.594 1.00 0.00 C ATOM 340 O ASP A 23 0.818 -2.162 7.693 1.00 0.00 O ATOM 341 CB ASP A 23 0.865 -4.954 9.524 1.00 0.00 C ATOM 342 CG ASP A 23 2.052 -4.135 10.024 1.00 0.00 C ATOM 343 OD1 ASP A 23 1.882 -3.463 11.065 1.00 0.00 O ATOM 344 OD2 ASP A 23 3.107 -4.193 9.355 1.00 0.00 O ATOM 0 H ASP A 23 -1.189 -5.875 8.603 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.524 -3.315 9.433 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.366 -5.428 10.370 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.221 -5.754 8.875 1.00 0.00 H new ATOM 349 N GLN A 24 0.790 -4.073 6.495 1.00 0.00 N ATOM 350 CA GLN A 24 1.424 -3.536 5.301 1.00 0.00 C ATOM 351 C GLN A 24 0.582 -2.417 4.687 1.00 0.00 C ATOM 352 O GLN A 24 1.062 -1.290 4.582 1.00 0.00 O ATOM 353 CB GLN A 24 1.656 -4.664 4.292 1.00 0.00 C ATOM 354 CG GLN A 24 2.760 -5.622 4.760 1.00 0.00 C ATOM 355 CD GLN A 24 2.819 -6.886 3.905 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.944 -7.128 3.078 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.851 -7.708 4.101 1.00 0.00 N ATOM 0 H GLN A 24 0.552 -5.062 6.416 1.00 0.00 H new ATOM 0 HA GLN A 24 2.386 -3.105 5.577 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.729 -5.219 4.146 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.928 -4.239 3.326 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.723 -5.113 4.721 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.586 -5.896 5.801 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.561 -7.478 4.796 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.930 -8.567 3.556 1.00 0.00 H new ATOM 366 N ARG A 25 -0.658 -2.719 4.273 1.00 0.00 N ATOM 367 CA ARG A 25 -1.493 -1.756 3.562 1.00 0.00 C ATOM 368 C ARG A 25 -1.765 -0.515 4.417 1.00 0.00 C ATOM 369 O ARG A 25 -1.630 0.603 3.925 1.00 0.00 O ATOM 370 CB ARG A 25 -2.770 -2.410 3.010 1.00 0.00 C ATOM 371 CG ARG A 25 -3.806 -2.767 4.083 1.00 0.00 C ATOM 372 CD ARG A 25 -5.062 -3.404 3.485 1.00 0.00 C ATOM 373 NE ARG A 25 -4.776 -4.676 2.805 1.00 0.00 N ATOM 374 CZ ARG A 25 -4.750 -4.874 1.478 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.800 -3.850 0.618 1.00 0.00 N ATOM 376 NH2 ARG A 25 -4.664 -6.121 1.000 1.00 0.00 N ATOM 0 H ARG A 25 -1.100 -3.626 4.422 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.939 -1.407 2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.229 -1.734 2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.496 -3.316 2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.360 -3.454 4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.083 -1.867 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.792 -3.574 4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.516 -2.711 2.777 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.579 -5.483 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.859 -2.893 0.967 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.779 -4.026 -0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.619 -6.912 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.644 -6.281 -0.007 1.00 0.00 H new ATOM 390 N ASN A 26 -2.122 -0.703 5.695 1.00 0.00 N ATOM 391 CA ASN A 26 -2.356 0.405 6.611 1.00 0.00 C ATOM 392 C ASN A 26 -1.073 1.211 6.812 1.00 0.00 C ATOM 393 O ASN A 26 -1.116 2.436 6.752 1.00 0.00 O ATOM 394 CB ASN A 26 -2.922 -0.086 7.949 1.00 0.00 C ATOM 395 CG ASN A 26 -4.401 -0.456 7.835 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.268 0.361 8.136 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.703 -1.681 7.403 1.00 0.00 N ATOM 0 H ASN A 26 -2.254 -1.624 6.114 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.104 1.061 6.166 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.355 -0.953 8.288 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.798 0.691 8.704 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.679 -1.964 7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.958 -2.335 7.162 1.00 0.00 H new ATOM 404 N GLY A 27 0.061 0.535 7.032 1.00 0.00 N ATOM 405 CA GLY A 27 1.364 1.167 7.181 1.00 0.00 C ATOM 406 C GLY A 27 1.662 2.112 6.017 1.00 0.00 C ATOM 407 O GLY A 27 1.986 3.279 6.235 1.00 0.00 O ATOM 0 H GLY A 27 0.093 -0.481 7.112 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.396 1.721 8.119 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.137 0.401 7.237 1.00 0.00 H new ATOM 411 N PHE A 28 1.533 1.608 4.783 1.00 0.00 N ATOM 412 CA PHE A 28 1.713 2.401 3.577 1.00 0.00 C ATOM 413 C PHE A 28 0.748 3.588 3.546 1.00 0.00 C ATOM 414 O PHE A 28 1.192 4.705 3.307 1.00 0.00 O ATOM 415 CB PHE A 28 1.564 1.524 2.325 1.00 0.00 C ATOM 416 CG PHE A 28 2.717 0.576 2.046 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.026 1.077 1.902 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.472 -0.792 1.817 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.089 0.209 1.601 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.537 -1.662 1.523 1.00 0.00 C ATOM 421 CZ PHE A 28 4.844 -1.160 1.407 1.00 0.00 C ATOM 0 H PHE A 28 1.299 0.632 4.601 1.00 0.00 H new ATOM 0 HA PHE A 28 2.725 2.806 3.585 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.650 0.938 2.421 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.435 2.175 1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.213 2.134 2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.463 -1.174 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.094 0.595 1.519 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.350 -2.717 1.386 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.660 -1.827 1.169 1.00 0.00 H new ATOM 431 N ILE A 29 -0.552 3.369 3.791 1.00 0.00 N ATOM 432 CA ILE A 29 -1.559 4.431 3.785 1.00 0.00 C ATOM 433 C ILE A 29 -1.183 5.555 4.756 1.00 0.00 C ATOM 434 O ILE A 29 -1.223 6.722 4.371 1.00 0.00 O ATOM 435 CB ILE A 29 -2.959 3.846 4.059 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.426 3.073 2.815 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.981 4.942 4.396 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.583 2.112 3.098 1.00 0.00 C ATOM 0 H ILE A 29 -0.932 2.446 3.999 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.590 4.883 2.793 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.890 3.183 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.733 3.784 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.586 2.509 2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.954 4.487 4.582 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.656 5.481 5.286 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.059 5.636 3.559 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.863 1.599 2.178 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.273 1.379 3.842 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.438 2.673 3.475 1.00 0.00 H new ATOM 450 N GLN A 30 -0.812 5.220 5.998 1.00 0.00 N ATOM 451 CA GLN A 30 -0.389 6.208 6.983 1.00 0.00 C ATOM 452 C GLN A 30 0.842 6.970 6.489 1.00 0.00 C ATOM 453 O GLN A 30 0.872 8.195 6.575 1.00 0.00 O ATOM 454 CB GLN A 30 -0.122 5.549 8.343 1.00 0.00 C ATOM 455 CG GLN A 30 -1.380 4.959 8.996 1.00 0.00 C ATOM 456 CD GLN A 30 -2.476 6.001 9.210 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.355 6.865 10.074 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.552 5.922 8.423 1.00 0.00 N ATOM 0 H GLN A 30 -0.798 4.260 6.342 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.199 6.925 7.115 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.617 4.758 8.215 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.315 6.287 9.016 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.766 4.155 8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.113 4.516 9.955 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.614 5.189 7.717 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.311 6.595 8.528 1.00 0.00 H new ATOM 467 N SER A 31 1.845 6.261 5.954 1.00 0.00 N ATOM 468 CA SER A 31 3.026 6.884 5.365 1.00 0.00 C ATOM 469 C SER A 31 2.645 7.848 4.234 1.00 0.00 C ATOM 470 O SER A 31 3.277 8.888 4.074 1.00 0.00 O ATOM 471 CB SER A 31 4.001 5.813 4.861 1.00 0.00 C ATOM 472 OG SER A 31 4.333 4.912 5.897 1.00 0.00 O ATOM 0 H SER A 31 1.856 5.242 5.920 1.00 0.00 H new ATOM 0 HA SER A 31 3.521 7.467 6.142 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.553 5.269 4.029 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.906 6.288 4.481 1.00 0.00 H new ATOM 0 HG SER A 31 3.584 4.298 6.049 1.00 0.00 H new ATOM 478 N LEU A 32 1.610 7.504 3.459 1.00 0.00 N ATOM 479 CA LEU A 32 1.089 8.306 2.360 1.00 0.00 C ATOM 480 C LEU A 32 0.452 9.592 2.898 1.00 0.00 C ATOM 481 O LEU A 32 0.710 10.672 2.373 1.00 0.00 O ATOM 482 CB LEU A 32 0.094 7.457 1.546 1.00 0.00 C ATOM 483 CG LEU A 32 0.256 7.612 0.028 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.487 6.475 -0.684 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.267 8.966 -0.462 1.00 0.00 C ATOM 0 H LEU A 32 1.100 6.630 3.589 1.00 0.00 H new ATOM 0 HA LEU A 32 1.899 8.608 1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.222 6.408 1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.922 7.735 1.825 1.00 0.00 H new ATOM 0 HG LEU A 32 1.319 7.565 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.372 6.585 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.072 5.517 -0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.545 6.514 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.135 9.038 -1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.326 9.057 -0.219 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.287 9.768 0.026 1.00 0.00 H new ATOM 497 N LYS A 33 -0.366 9.482 3.954 1.00 0.00 N ATOM 498 CA LYS A 33 -0.961 10.628 4.634 1.00 0.00 C ATOM 499 C LYS A 33 0.124 11.561 5.179 1.00 0.00 C ATOM 500 O LYS A 33 0.017 12.777 5.031 1.00 0.00 O ATOM 501 CB LYS A 33 -1.879 10.164 5.773 1.00 0.00 C ATOM 502 CG LYS A 33 -3.156 9.501 5.247 1.00 0.00 C ATOM 503 CD LYS A 33 -4.014 9.006 6.417 1.00 0.00 C ATOM 504 CE LYS A 33 -5.274 8.282 5.929 1.00 0.00 C ATOM 505 NZ LYS A 33 -6.183 9.185 5.204 1.00 0.00 N ATOM 0 H LYS A 33 -0.632 8.585 4.359 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.557 11.179 3.906 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.341 9.461 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.144 11.018 6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.723 10.212 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.899 8.666 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.426 8.333 7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.299 9.852 7.042 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.988 7.456 5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.797 7.849 6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.066 8.683 4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.396 10.012 5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.730 9.499 4.322 1.00 0.00 H new ATOM 519 N ASP A 34 1.162 10.994 5.806 1.00 0.00 N ATOM 520 CA ASP A 34 2.273 11.748 6.372 1.00 0.00 C ATOM 521 C ASP A 34 3.060 12.467 5.274 1.00 0.00 C ATOM 522 O ASP A 34 3.373 13.648 5.415 1.00 0.00 O ATOM 523 CB ASP A 34 3.200 10.816 7.167 1.00 0.00 C ATOM 524 CG ASP A 34 2.504 10.108 8.330 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.585 10.721 8.918 1.00 0.00 O ATOM 526 OD2 ASP A 34 2.910 8.961 8.616 1.00 0.00 O ATOM 0 H ASP A 34 1.249 9.986 5.933 1.00 0.00 H new ATOM 0 HA ASP A 34 1.865 12.500 7.048 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.614 10.067 6.492 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.038 11.395 7.554 1.00 0.00 H new ATOM 531 N ASP A 35 3.382 11.748 4.192 1.00 0.00 N ATOM 532 CA ASP A 35 4.202 12.223 3.087 1.00 0.00 C ATOM 533 C ASP A 35 3.410 12.117 1.779 1.00 0.00 C ATOM 534 O ASP A 35 3.641 11.188 1.005 1.00 0.00 O ATOM 535 CB ASP A 35 5.496 11.401 3.021 1.00 0.00 C ATOM 536 CG ASP A 35 6.362 11.587 4.263 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.106 10.869 5.255 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.270 12.444 4.196 1.00 0.00 O ATOM 0 H ASP A 35 3.065 10.787 4.064 1.00 0.00 H new ATOM 0 HA ASP A 35 4.468 13.269 3.241 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.248 10.346 2.908 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.064 11.692 2.137 1.00 0.00 H new ATOM 543 N PRO A 36 2.488 13.055 1.502 1.00 0.00 N ATOM 544 CA PRO A 36 1.739 13.085 0.253 1.00 0.00 C ATOM 545 C PRO A 36 2.665 13.392 -0.928 1.00 0.00 C ATOM 546 O PRO A 36 2.406 12.952 -2.046 1.00 0.00 O ATOM 547 CB PRO A 36 0.666 14.157 0.449 1.00 0.00 C ATOM 548 CG PRO A 36 1.313 15.123 1.438 1.00 0.00 C ATOM 549 CD PRO A 36 2.131 14.194 2.335 1.00 0.00 C ATOM 0 HA PRO A 36 1.283 12.123 0.019 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.414 14.651 -0.490 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.258 13.734 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.943 15.856 0.934 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.568 15.680 2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.021 14.698 2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.552 13.878 3.203 1.00 0.00 H new ATOM 585 N SER A 39 3.754 10.230 -2.534 1.00 0.00 N ATOM 586 CA SER A 39 2.651 9.397 -3.002 1.00 0.00 C ATOM 587 C SER A 39 3.162 8.343 -3.988 1.00 0.00 C ATOM 588 O SER A 39 2.925 7.153 -3.793 1.00 0.00 O ATOM 589 CB SER A 39 1.555 10.268 -3.628 1.00 0.00 C ATOM 590 OG SER A 39 0.518 9.458 -4.140 1.00 0.00 O ATOM 0 HA SER A 39 2.215 8.873 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.155 10.954 -2.881 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.977 10.878 -4.427 1.00 0.00 H new ATOM 0 HG SER A 39 -0.176 10.026 -4.535 1.00 0.00 H new ATOM 596 N ALA A 40 3.876 8.784 -5.031 1.00 0.00 N ATOM 597 CA ALA A 40 4.444 7.917 -6.057 1.00 0.00 C ATOM 598 C ALA A 40 5.359 6.847 -5.455 1.00 0.00 C ATOM 599 O ALA A 40 5.266 5.680 -5.829 1.00 0.00 O ATOM 600 CB ALA A 40 5.203 8.769 -7.077 1.00 0.00 C ATOM 0 H ALA A 40 4.076 9.773 -5.183 1.00 0.00 H new ATOM 0 HA ALA A 40 3.628 7.393 -6.555 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.629 8.124 -7.845 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.518 9.480 -7.539 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.004 9.311 -6.574 1.00 0.00 H new ATOM 606 N ASN A 41 6.237 7.244 -4.525 1.00 0.00 N ATOM 607 CA ASN A 41 7.168 6.340 -3.862 1.00 0.00 C ATOM 608 C ASN A 41 6.407 5.264 -3.086 1.00 0.00 C ATOM 609 O ASN A 41 6.641 4.078 -3.300 1.00 0.00 O ATOM 610 CB ASN A 41 8.099 7.144 -2.945 1.00 0.00 C ATOM 611 CG ASN A 41 9.108 6.268 -2.200 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.479 5.195 -2.669 1.00 0.00 O ATOM 613 ND2 ASN A 41 9.562 6.726 -1.031 1.00 0.00 N ATOM 0 H ASN A 41 6.317 8.212 -4.213 1.00 0.00 H new ATOM 0 HA ASN A 41 7.777 5.833 -4.610 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.637 7.882 -3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.499 7.694 -2.220 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.239 6.180 -0.498 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.232 7.622 -0.671 1.00 0.00 H new ATOM 620 N VAL A 42 5.492 5.676 -2.200 1.00 0.00 N ATOM 621 CA VAL A 42 4.682 4.776 -1.388 1.00 0.00 C ATOM 622 C VAL A 42 3.892 3.804 -2.270 1.00 0.00 C ATOM 623 O VAL A 42 3.869 2.610 -1.982 1.00 0.00 O ATOM 624 CB VAL A 42 3.777 5.594 -0.451 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.730 4.714 0.240 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.616 6.277 0.640 1.00 0.00 C ATOM 0 H VAL A 42 5.295 6.662 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 42 5.334 4.164 -0.765 1.00 0.00 H new ATOM 0 HB VAL A 42 3.271 6.335 -1.070 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.111 5.329 0.893 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.102 4.237 -0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.232 3.948 0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.962 6.852 1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.140 5.520 1.224 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.342 6.944 0.176 1.00 0.00 H new ATOM 636 N LEU A 43 3.258 4.301 -3.340 1.00 0.00 N ATOM 637 CA LEU A 43 2.544 3.471 -4.304 1.00 0.00 C ATOM 638 C LEU A 43 3.483 2.445 -4.942 1.00 0.00 C ATOM 639 O LEU A 43 3.113 1.281 -5.072 1.00 0.00 O ATOM 640 CB LEU A 43 1.891 4.347 -5.384 1.00 0.00 C ATOM 641 CG LEU A 43 0.651 5.102 -4.878 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.294 6.225 -5.859 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.554 4.162 -4.748 1.00 0.00 C ATOM 0 H LEU A 43 3.229 5.297 -3.558 1.00 0.00 H new ATOM 0 HA LEU A 43 1.761 2.930 -3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.623 5.067 -5.751 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.608 3.720 -6.230 1.00 0.00 H new ATOM 0 HG LEU A 43 0.886 5.514 -3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.585 6.758 -5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.131 6.918 -5.939 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.082 5.798 -6.839 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.416 4.723 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.784 3.728 -5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.320 3.365 -4.042 1.00 0.00 H new ATOM 655 N GLY A 44 4.691 2.870 -5.332 1.00 0.00 N ATOM 656 CA GLY A 44 5.709 2.000 -5.898 1.00 0.00 C ATOM 657 C GLY A 44 6.061 0.864 -4.939 1.00 0.00 C ATOM 658 O GLY A 44 5.975 -0.305 -5.308 1.00 0.00 O ATOM 0 H GLY A 44 4.985 3.844 -5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.353 1.586 -6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.604 2.581 -6.122 1.00 0.00 H new ATOM 662 N GLU A 45 6.446 1.213 -3.706 1.00 0.00 N ATOM 663 CA GLU A 45 6.801 0.271 -2.653 1.00 0.00 C ATOM 664 C GLU A 45 5.658 -0.712 -2.386 1.00 0.00 C ATOM 665 O GLU A 45 5.893 -1.913 -2.279 1.00 0.00 O ATOM 666 CB GLU A 45 7.154 1.039 -1.374 1.00 0.00 C ATOM 667 CG GLU A 45 8.443 1.855 -1.527 1.00 0.00 C ATOM 668 CD GLU A 45 8.650 2.770 -0.324 1.00 0.00 C ATOM 669 OE1 GLU A 45 7.977 3.824 -0.287 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.473 2.400 0.540 1.00 0.00 O ATOM 0 H GLU A 45 6.519 2.187 -3.411 1.00 0.00 H new ATOM 0 HA GLU A 45 7.667 -0.305 -2.979 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.332 1.706 -1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.267 0.336 -0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.295 1.182 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.396 2.450 -2.439 1.00 0.00 H new ATOM 677 N ALA A 46 4.426 -0.201 -2.284 1.00 0.00 N ATOM 678 CA ALA A 46 3.237 -1.005 -2.051 1.00 0.00 C ATOM 679 C ALA A 46 3.003 -1.994 -3.193 1.00 0.00 C ATOM 680 O ALA A 46 2.732 -3.164 -2.938 1.00 0.00 O ATOM 681 CB ALA A 46 2.028 -0.092 -1.835 1.00 0.00 C ATOM 0 H ALA A 46 4.232 0.797 -2.363 1.00 0.00 H new ATOM 0 HA ALA A 46 3.385 -1.597 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.140 -0.699 -1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.205 0.548 -0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.877 0.527 -2.720 1.00 0.00 H new ATOM 687 N GLN A 47 3.114 -1.535 -4.445 1.00 0.00 N ATOM 688 CA GLN A 47 2.933 -2.373 -5.622 1.00 0.00 C ATOM 689 C GLN A 47 4.002 -3.467 -5.683 1.00 0.00 C ATOM 690 O GLN A 47 3.688 -4.610 -6.006 1.00 0.00 O ATOM 691 CB GLN A 47 2.943 -1.502 -6.886 1.00 0.00 C ATOM 692 CG GLN A 47 2.707 -2.300 -8.177 1.00 0.00 C ATOM 693 CD GLN A 47 1.360 -3.024 -8.186 1.00 0.00 C ATOM 694 OE1 GLN A 47 0.360 -2.471 -8.636 1.00 0.00 O ATOM 695 NE2 GLN A 47 1.328 -4.264 -7.695 1.00 0.00 N ATOM 0 H GLN A 47 3.334 -0.563 -4.665 1.00 0.00 H new ATOM 0 HA GLN A 47 1.966 -2.872 -5.558 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.174 -0.735 -6.796 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.901 -0.987 -6.956 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.757 -1.625 -9.031 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.508 -3.029 -8.300 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.180 -4.690 -7.330 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.452 -4.786 -7.685 1.00 0.00 H new ATOM 704 N LYS A 48 5.256 -3.120 -5.373 1.00 0.00 N ATOM 705 CA LYS A 48 6.367 -4.060 -5.328 1.00 0.00 C ATOM 706 C LYS A 48 6.128 -5.128 -4.258 1.00 0.00 C ATOM 707 O LYS A 48 6.311 -6.314 -4.525 1.00 0.00 O ATOM 708 CB LYS A 48 7.676 -3.303 -5.067 1.00 0.00 C ATOM 709 CG LYS A 48 8.129 -2.528 -6.311 1.00 0.00 C ATOM 710 CD LYS A 48 9.176 -1.444 -6.009 1.00 0.00 C ATOM 711 CE LYS A 48 10.468 -1.976 -5.374 1.00 0.00 C ATOM 712 NZ LYS A 48 10.350 -2.138 -3.914 1.00 0.00 N ATOM 0 H LYS A 48 5.525 -2.163 -5.144 1.00 0.00 H new ATOM 0 HA LYS A 48 6.443 -4.566 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.539 -2.612 -4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.453 -4.008 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.542 -3.229 -7.036 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.260 -2.063 -6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.426 -0.928 -6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.734 -0.704 -5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.723 -2.936 -5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.287 -1.292 -5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.251 -1.881 -3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.594 -1.520 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.122 -3.128 -3.692 1.00 0.00 H new ATOM 726 N LEU A 49 5.718 -4.716 -3.051 1.00 0.00 N ATOM 727 CA LEU A 49 5.474 -5.635 -1.949 1.00 0.00 C ATOM 728 C LEU A 49 4.296 -6.561 -2.274 1.00 0.00 C ATOM 729 O LEU A 49 4.374 -7.764 -2.040 1.00 0.00 O ATOM 730 CB LEU A 49 5.257 -4.857 -0.642 1.00 0.00 C ATOM 731 CG LEU A 49 5.521 -5.733 0.595 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.023 -5.897 0.853 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.901 -5.098 1.841 1.00 0.00 C ATOM 0 H LEU A 49 5.549 -3.737 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 49 6.351 -6.266 -1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.917 -3.990 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.235 -4.480 -0.609 1.00 0.00 H new ATOM 0 HG LEU A 49 5.074 -6.707 0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.175 -6.521 1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.491 -6.368 -0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.472 -4.918 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.097 -5.730 2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.339 -4.113 2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.825 -4.998 1.701 1.00 0.00 H new ATOM 745 N ASN A 50 3.216 -6.005 -2.835 1.00 0.00 N ATOM 746 CA ASN A 50 2.076 -6.767 -3.322 1.00 0.00 C ATOM 747 C ASN A 50 2.535 -7.811 -4.341 1.00 0.00 C ATOM 748 O ASN A 50 2.208 -8.985 -4.201 1.00 0.00 O ATOM 749 CB ASN A 50 1.039 -5.813 -3.929 1.00 0.00 C ATOM 750 CG ASN A 50 -0.126 -6.566 -4.571 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.086 -6.931 -3.898 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.047 -6.804 -5.882 1.00 0.00 N ATOM 0 H ASN A 50 3.115 -4.998 -2.962 1.00 0.00 H new ATOM 0 HA ASN A 50 1.610 -7.296 -2.491 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.658 -5.150 -3.152 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.520 -5.183 -4.678 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.799 -7.304 -6.356 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.766 -6.486 -6.410 1.00 0.00 H new ATOM 759 N ASP A 51 3.291 -7.382 -5.357 1.00 0.00 N ATOM 760 CA ASP A 51 3.774 -8.237 -6.432 1.00 0.00 C ATOM 761 C ASP A 51 4.623 -9.392 -5.893 1.00 0.00 C ATOM 762 O ASP A 51 4.411 -10.537 -6.282 1.00 0.00 O ATOM 763 CB ASP A 51 4.557 -7.394 -7.444 1.00 0.00 C ATOM 764 CG ASP A 51 5.064 -8.246 -8.603 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.253 -8.500 -9.520 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.253 -8.631 -8.551 1.00 0.00 O ATOM 0 H ASP A 51 3.587 -6.410 -5.452 1.00 0.00 H new ATOM 0 HA ASP A 51 2.917 -8.685 -6.934 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.919 -6.598 -7.827 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.400 -6.915 -6.946 1.00 0.00 H new ATOM 771 N SER A 52 5.574 -9.094 -4.999 1.00 0.00 N ATOM 772 CA SER A 52 6.453 -10.095 -4.404 1.00 0.00 C ATOM 773 C SER A 52 5.674 -11.143 -3.600 1.00 0.00 C ATOM 774 O SER A 52 6.103 -12.293 -3.521 1.00 0.00 O ATOM 775 CB SER A 52 7.524 -9.410 -3.548 1.00 0.00 C ATOM 776 OG SER A 52 6.957 -8.813 -2.402 1.00 0.00 O ATOM 0 H SER A 52 5.752 -8.145 -4.670 1.00 0.00 H new ATOM 0 HA SER A 52 6.946 -10.634 -5.213 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.275 -10.141 -3.247 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.037 -8.652 -4.140 1.00 0.00 H new ATOM 0 HG SER A 52 6.039 -8.533 -2.599 1.00 0.00 H new ATOM 782 N GLN A 53 4.533 -10.751 -3.019 1.00 0.00 N ATOM 783 CA GLN A 53 3.667 -11.632 -2.244 1.00 0.00 C ATOM 784 C GLN A 53 2.628 -12.320 -3.139 1.00 0.00 C ATOM 785 O GLN A 53 2.093 -13.358 -2.755 1.00 0.00 O ATOM 786 CB GLN A 53 2.987 -10.822 -1.132 1.00 0.00 C ATOM 787 CG GLN A 53 4.006 -10.368 -0.077 1.00 0.00 C ATOM 788 CD GLN A 53 3.357 -9.486 0.985 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.265 -9.869 2.149 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.913 -8.294 0.586 1.00 0.00 N ATOM 0 H GLN A 53 4.185 -9.794 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 53 4.273 -12.419 -1.795 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.492 -9.951 -1.563 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.213 -11.427 -0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.453 -11.241 0.398 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.814 -9.820 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.009 -8.015 -0.390 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.477 -7.661 1.257 1.00 0.00 H new