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= 1.13 K(o=2.5,f=-5.2!) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.33 K(o=2.5,f=-5.2) USER MOD Set 2.1: A 19 ASN : amide:sc= 0.0752 X(o=0.13,f=-0.034) USER MOD Set 2.2: A 50 ASN : amide:sc= 0.0507 X(o=0.13,f=-0.37) USER MOD Single : A 21 ASN : amide:sc= 0.137 K(o=0.14,f=-6.4!) USER MOD Single : A 26 ASN : amide:sc= -0.265 X(o=-0.26,f=-0.1) USER MOD Single : A 30 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.15) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 173:sc=-0.00138 (180deg=-0.0551) USER MOD Single : A 39 SER OG : rot 44:sc= 0.578 USER MOD Single : A 41 ASN : amide:sc= -0.0203 K(o=-0.02,f=-0.99) USER MOD Single : A 47 GLN : amide:sc= 0.359 X(o=0.36,f=-0.11) USER MOD Single : A 48 LYS NZ :NH3+ 169:sc=-0.00391 (180deg=-0.126) USER MOD Single : A 52 SER OG : rot -29:sc= 0.739 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.814 -8.741 -2.020 1.00 0.00 N ATOM 281 CA ASN A 19 -1.775 -9.601 -1.456 1.00 0.00 C ATOM 282 C ASN A 19 -1.007 -8.912 -0.325 1.00 0.00 C ATOM 283 O ASN A 19 -0.135 -9.536 0.277 1.00 0.00 O ATOM 284 CB ASN A 19 -0.817 -10.078 -2.554 1.00 0.00 C ATOM 285 CG ASN A 19 -1.569 -10.728 -3.712 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.948 -11.894 -3.640 1.00 0.00 O ATOM 287 ND2 ASN A 19 -1.789 -9.970 -4.787 1.00 0.00 N ATOM 0 HA ASN A 19 -2.271 -10.469 -1.022 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.238 -9.232 -2.925 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.108 -10.791 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.289 -10.355 -5.589 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.458 -9.005 -4.807 1.00 0.00 H new ATOM 294 N LEU A 20 -1.329 -7.648 -0.015 1.00 0.00 N ATOM 295 CA LEU A 20 -0.818 -6.986 1.175 1.00 0.00 C ATOM 296 C LEU A 20 -1.593 -7.484 2.394 1.00 0.00 C ATOM 297 O LEU A 20 -2.774 -7.812 2.283 1.00 0.00 O ATOM 298 CB LEU A 20 -0.982 -5.463 1.066 1.00 0.00 C ATOM 299 CG LEU A 20 -0.275 -4.818 -0.133 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.574 -3.315 -0.129 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.240 -5.022 -0.075 1.00 0.00 C ATOM 0 H LEU A 20 -1.946 -7.067 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 20 0.242 -7.217 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.045 -5.231 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.604 -5.006 1.980 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.645 -5.291 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.077 -2.843 -0.977 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.650 -3.158 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.208 -2.874 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.704 -4.551 -0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.633 -4.572 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.464 -6.089 -0.079 1.00 0.00 H new ATOM 313 N ASN A 21 -0.940 -7.523 3.561 1.00 0.00 N ATOM 314 CA ASN A 21 -1.625 -7.753 4.829 1.00 0.00 C ATOM 315 C ASN A 21 -2.012 -6.405 5.445 1.00 0.00 C ATOM 316 O ASN A 21 -1.679 -5.351 4.901 1.00 0.00 O ATOM 317 CB ASN A 21 -0.785 -8.641 5.760 1.00 0.00 C ATOM 318 CG ASN A 21 0.525 -8.002 6.216 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.533 -6.897 6.749 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.641 -8.706 6.020 1.00 0.00 N ATOM 0 H ASN A 21 0.068 -7.397 3.649 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.548 -8.309 4.661 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.379 -8.892 6.638 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.561 -9.577 5.248 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.541 -8.329 6.317 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.594 -9.622 5.573 1.00 0.00 H new ATOM 327 N ALA A 22 -2.724 -6.442 6.577 1.00 0.00 N ATOM 328 CA ALA A 22 -3.212 -5.253 7.263 1.00 0.00 C ATOM 329 C ALA A 22 -2.065 -4.300 7.604 1.00 0.00 C ATOM 330 O ALA A 22 -2.090 -3.142 7.197 1.00 0.00 O ATOM 331 CB ALA A 22 -3.982 -5.664 8.521 1.00 0.00 C ATOM 0 H ALA A 22 -2.978 -7.313 7.044 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.888 -4.717 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.346 -4.773 9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.827 -6.292 8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.322 -6.220 9.187 1.00 0.00 H new ATOM 337 N ASP A 23 -1.061 -4.789 8.340 1.00 0.00 N ATOM 338 CA ASP A 23 0.081 -4.000 8.791 1.00 0.00 C ATOM 339 C ASP A 23 0.758 -3.280 7.622 1.00 0.00 C ATOM 340 O ASP A 23 1.060 -2.093 7.723 1.00 0.00 O ATOM 341 CB ASP A 23 1.083 -4.897 9.528 1.00 0.00 C ATOM 342 CG ASP A 23 0.435 -5.632 10.699 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.137 -6.714 10.443 1.00 0.00 O ATOM 344 OD2 ASP A 23 0.520 -5.098 11.827 1.00 0.00 O ATOM 0 H ASP A 23 -1.023 -5.762 8.642 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.283 -3.238 9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.502 -5.623 8.831 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.912 -4.291 9.894 1.00 0.00 H new ATOM 349 N GLN A 24 0.983 -4.000 6.517 1.00 0.00 N ATOM 350 CA GLN A 24 1.596 -3.470 5.309 1.00 0.00 C ATOM 351 C GLN A 24 0.762 -2.331 4.723 1.00 0.00 C ATOM 352 O GLN A 24 1.255 -1.207 4.630 1.00 0.00 O ATOM 353 CB GLN A 24 1.772 -4.596 4.286 1.00 0.00 C ATOM 354 CG GLN A 24 2.867 -5.581 4.713 1.00 0.00 C ATOM 355 CD GLN A 24 2.889 -6.828 3.832 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.989 -7.046 3.025 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.918 -7.663 3.986 1.00 0.00 N ATOM 0 H GLN A 24 0.736 -4.987 6.443 1.00 0.00 H new ATOM 0 HA GLN A 24 2.575 -3.063 5.563 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.829 -5.129 4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.024 -4.170 3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.837 -5.087 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.707 -5.873 5.751 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.649 -7.452 4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.974 -8.513 3.424 1.00 0.00 H new ATOM 366 N ARG A 25 -0.487 -2.612 4.321 1.00 0.00 N ATOM 367 CA ARG A 25 -1.316 -1.622 3.643 1.00 0.00 C ATOM 368 C ARG A 25 -1.551 -0.401 4.535 1.00 0.00 C ATOM 369 O ARG A 25 -1.368 0.723 4.081 1.00 0.00 O ATOM 370 CB ARG A 25 -2.611 -2.238 3.086 1.00 0.00 C ATOM 371 CG ARG A 25 -3.660 -2.569 4.154 1.00 0.00 C ATOM 372 CD ARG A 25 -4.930 -3.170 3.549 1.00 0.00 C ATOM 373 NE ARG A 25 -4.684 -4.480 2.931 1.00 0.00 N ATOM 374 CZ ARG A 25 -4.712 -4.759 1.619 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.783 -3.791 0.697 1.00 0.00 N ATOM 376 NH2 ARG A 25 -4.660 -6.035 1.220 1.00 0.00 N ATOM 0 H ARG A 25 -0.938 -3.517 4.457 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.772 -1.263 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.048 -1.547 2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.362 -3.150 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.235 -3.269 4.873 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.915 -1.663 4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.687 -3.273 4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.332 -2.487 2.801 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.471 -5.253 3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.817 -2.813 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.803 -4.031 -0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.600 -6.783 1.911 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.681 -6.260 0.225 1.00 0.00 H new ATOM 390 N ASN A 26 -1.929 -0.613 5.802 1.00 0.00 N ATOM 391 CA ASN A 26 -2.177 0.468 6.748 1.00 0.00 C ATOM 392 C ASN A 26 -0.906 1.287 6.975 1.00 0.00 C ATOM 393 O ASN A 26 -0.974 2.513 7.007 1.00 0.00 O ATOM 394 CB ASN A 26 -2.723 -0.075 8.078 1.00 0.00 C ATOM 395 CG ASN A 26 -4.045 -0.839 7.947 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.229 -1.871 8.589 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.978 -0.346 7.131 1.00 0.00 N ATOM 0 H ASN A 26 -2.070 -1.544 6.195 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.935 1.124 6.320 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.977 -0.734 8.522 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.864 0.757 8.767 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.871 -0.827 7.028 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.798 0.512 6.610 1.00 0.00 H new ATOM 404 N GLY A 27 0.248 0.622 7.112 1.00 0.00 N ATOM 405 CA GLY A 27 1.543 1.277 7.224 1.00 0.00 C ATOM 406 C GLY A 27 1.774 2.236 6.058 1.00 0.00 C ATOM 407 O GLY A 27 2.107 3.401 6.273 1.00 0.00 O ATOM 0 H GLY A 27 0.302 -0.396 7.148 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.598 1.824 8.165 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.333 0.527 7.245 1.00 0.00 H new ATOM 411 N PHE A 28 1.579 1.747 4.826 1.00 0.00 N ATOM 412 CA PHE A 28 1.715 2.547 3.619 1.00 0.00 C ATOM 413 C PHE A 28 0.755 3.742 3.625 1.00 0.00 C ATOM 414 O PHE A 28 1.198 4.861 3.378 1.00 0.00 O ATOM 415 CB PHE A 28 1.541 1.665 2.371 1.00 0.00 C ATOM 416 CG PHE A 28 2.690 0.707 2.080 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.018 1.179 2.046 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.429 -0.639 1.751 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.076 0.297 1.773 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.487 -1.511 1.437 1.00 0.00 C ATOM 421 CZ PHE A 28 4.811 -1.041 1.444 1.00 0.00 C ATOM 0 H PHE A 28 1.321 0.777 4.646 1.00 0.00 H new ATOM 0 HA PHE A 28 2.722 2.963 3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.626 1.084 2.483 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.403 2.313 1.506 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.222 2.223 2.231 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.412 -1.002 1.740 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.096 0.649 1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.282 -2.542 1.190 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.623 -1.708 1.197 1.00 0.00 H new ATOM 431 N ILE A 29 -0.536 3.526 3.915 1.00 0.00 N ATOM 432 CA ILE A 29 -1.529 4.597 3.988 1.00 0.00 C ATOM 433 C ILE A 29 -1.070 5.689 4.959 1.00 0.00 C ATOM 434 O ILE A 29 -1.001 6.853 4.574 1.00 0.00 O ATOM 435 CB ILE A 29 -2.911 4.038 4.396 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.533 3.110 3.337 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.901 5.160 4.744 1.00 0.00 C ATOM 438 CD1 ILE A 29 -3.977 3.814 2.055 1.00 0.00 C ATOM 0 H ILE A 29 -0.918 2.599 4.105 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.628 5.042 2.998 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.722 3.438 5.286 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.808 2.338 3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.394 2.606 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.860 4.725 5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.510 5.745 5.576 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.037 5.807 3.878 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.403 3.083 1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.728 4.567 2.295 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.118 4.295 1.587 1.00 0.00 H new ATOM 450 N GLN A 30 -0.760 5.321 6.209 1.00 0.00 N ATOM 451 CA GLN A 30 -0.362 6.263 7.248 1.00 0.00 C ATOM 452 C GLN A 30 0.899 7.036 6.854 1.00 0.00 C ATOM 453 O GLN A 30 0.953 8.247 7.050 1.00 0.00 O ATOM 454 CB GLN A 30 -0.161 5.530 8.581 1.00 0.00 C ATOM 455 CG GLN A 30 -1.473 4.992 9.171 1.00 0.00 C ATOM 456 CD GLN A 30 -2.441 6.111 9.547 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.241 6.799 10.545 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.497 6.298 8.752 1.00 0.00 N ATOM 0 H GLN A 30 -0.780 4.351 6.524 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.164 6.991 7.367 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.532 4.702 8.433 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.302 6.209 9.297 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.950 4.330 8.448 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.253 4.393 10.055 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.629 5.706 7.932 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.172 7.033 8.965 1.00 0.00 H new ATOM 467 N SER A 31 1.902 6.348 6.294 1.00 0.00 N ATOM 468 CA SER A 31 3.128 6.971 5.810 1.00 0.00 C ATOM 469 C SER A 31 2.819 8.035 4.751 1.00 0.00 C ATOM 470 O SER A 31 3.362 9.138 4.797 1.00 0.00 O ATOM 471 CB SER A 31 4.062 5.887 5.259 1.00 0.00 C ATOM 472 OG SER A 31 5.281 6.454 4.831 1.00 0.00 O ATOM 0 H SER A 31 1.880 5.336 6.166 1.00 0.00 H new ATOM 0 HA SER A 31 3.627 7.477 6.636 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.253 5.138 6.028 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.581 5.374 4.426 1.00 0.00 H new ATOM 0 HG SER A 31 5.866 5.748 4.484 1.00 0.00 H new ATOM 478 N LEU A 32 1.937 7.702 3.802 1.00 0.00 N ATOM 479 CA LEU A 32 1.537 8.590 2.721 1.00 0.00 C ATOM 480 C LEU A 32 0.802 9.814 3.279 1.00 0.00 C ATOM 481 O LEU A 32 1.136 10.942 2.931 1.00 0.00 O ATOM 482 CB LEU A 32 0.674 7.799 1.731 1.00 0.00 C ATOM 483 CG LEU A 32 0.786 8.276 0.278 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.103 7.381 -0.587 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.395 9.743 0.080 1.00 0.00 C ATOM 0 H LEU A 32 1.478 6.792 3.769 1.00 0.00 H new ATOM 0 HA LEU A 32 2.414 8.965 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.957 6.748 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.368 7.863 2.043 1.00 0.00 H new ATOM 0 HG LEU A 32 1.834 8.205 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.040 7.701 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.232 6.347 -0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.136 7.456 -0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.499 10.009 -0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.640 9.889 0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.047 10.378 0.681 1.00 0.00 H new ATOM 497 N LYS A 33 -0.187 9.600 4.154 1.00 0.00 N ATOM 498 CA LYS A 33 -0.929 10.676 4.802 1.00 0.00 C ATOM 499 C LYS A 33 0.016 11.606 5.568 1.00 0.00 C ATOM 500 O LYS A 33 -0.133 12.825 5.499 1.00 0.00 O ATOM 501 CB LYS A 33 -1.995 10.098 5.744 1.00 0.00 C ATOM 502 CG LYS A 33 -3.143 9.441 4.967 1.00 0.00 C ATOM 503 CD LYS A 33 -4.101 8.674 5.887 1.00 0.00 C ATOM 504 CE LYS A 33 -4.861 9.561 6.881 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.722 10.541 6.199 1.00 0.00 N ATOM 0 H LYS A 33 -0.494 8.667 4.431 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.427 11.261 4.029 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.536 9.363 6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.391 10.893 6.376 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.698 10.207 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.732 8.759 4.223 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.822 8.134 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.534 7.928 6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.470 8.935 7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.148 10.085 7.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.305 11.039 6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.130 11.229 5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.340 10.049 5.522 1.00 0.00 H new ATOM 519 N ASP A 34 0.985 11.028 6.288 1.00 0.00 N ATOM 520 CA ASP A 34 1.984 11.761 7.053 1.00 0.00 C ATOM 521 C ASP A 34 2.845 12.645 6.146 1.00 0.00 C ATOM 522 O ASP A 34 3.106 13.794 6.499 1.00 0.00 O ATOM 523 CB ASP A 34 2.843 10.775 7.854 1.00 0.00 C ATOM 524 CG ASP A 34 3.909 11.495 8.675 1.00 0.00 C ATOM 525 OD1 ASP A 34 3.543 12.015 9.752 1.00 0.00 O ATOM 526 OD2 ASP A 34 5.069 11.515 8.210 1.00 0.00 O ATOM 0 H ASP A 34 1.093 10.016 6.352 1.00 0.00 H new ATOM 0 HA ASP A 34 1.474 12.427 7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.205 10.192 8.518 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.322 10.072 7.172 1.00 0.00 H new ATOM 531 N ASP A 35 3.278 12.118 4.991 1.00 0.00 N ATOM 532 CA ASP A 35 4.088 12.843 4.018 1.00 0.00 C ATOM 533 C ASP A 35 3.443 12.744 2.626 1.00 0.00 C ATOM 534 O ASP A 35 3.824 11.875 1.841 1.00 0.00 O ATOM 535 CB ASP A 35 5.521 12.288 4.048 1.00 0.00 C ATOM 536 CG ASP A 35 6.497 13.085 3.181 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.078 14.126 2.628 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.659 12.635 3.087 1.00 0.00 O ATOM 0 H ASP A 35 3.068 11.161 4.708 1.00 0.00 H new ATOM 0 HA ASP A 35 4.137 13.902 4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.880 12.284 5.077 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.509 11.252 3.710 1.00 0.00 H new ATOM 543 N PRO A 36 2.475 13.627 2.311 1.00 0.00 N ATOM 544 CA PRO A 36 1.710 13.638 1.066 1.00 0.00 C ATOM 545 C PRO A 36 2.543 13.500 -0.210 1.00 0.00 C ATOM 546 O PRO A 36 2.109 12.839 -1.153 1.00 0.00 O ATOM 547 CB PRO A 36 0.939 14.960 1.076 1.00 0.00 C ATOM 548 CG PRO A 36 0.673 15.165 2.563 1.00 0.00 C ATOM 549 CD PRO A 36 1.973 14.671 3.195 1.00 0.00 C ATOM 0 HA PRO A 36 1.064 12.761 1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.524 15.776 0.651 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.015 14.897 0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.476 16.210 2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.189 14.592 2.905 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.694 15.483 3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.797 14.282 4.198 1.00 0.00 H new ATOM 585 N SER A 39 3.361 10.174 -2.805 1.00 0.00 N ATOM 586 CA SER A 39 2.253 9.506 -3.474 1.00 0.00 C ATOM 587 C SER A 39 2.782 8.416 -4.406 1.00 0.00 C ATOM 588 O SER A 39 2.478 7.239 -4.219 1.00 0.00 O ATOM 589 CB SER A 39 1.404 10.532 -4.235 1.00 0.00 C ATOM 590 OG SER A 39 0.806 11.446 -3.341 1.00 0.00 O ATOM 0 HA SER A 39 1.616 9.029 -2.729 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.028 11.069 -4.949 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.632 10.019 -4.809 1.00 0.00 H new ATOM 0 HG SER A 39 1.464 11.727 -2.671 1.00 0.00 H new ATOM 596 N ALA A 40 3.584 8.816 -5.400 1.00 0.00 N ATOM 597 CA ALA A 40 4.176 7.918 -6.381 1.00 0.00 C ATOM 598 C ALA A 40 5.079 6.878 -5.716 1.00 0.00 C ATOM 599 O ALA A 40 5.053 5.710 -6.100 1.00 0.00 O ATOM 600 CB ALA A 40 4.961 8.736 -7.410 1.00 0.00 C ATOM 0 H ALA A 40 3.840 9.793 -5.542 1.00 0.00 H new ATOM 0 HA ALA A 40 3.375 7.376 -6.883 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.405 8.065 -8.146 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.288 9.431 -7.912 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.749 9.295 -6.906 1.00 0.00 H new ATOM 606 N ASN A 41 5.873 7.301 -4.723 1.00 0.00 N ATOM 607 CA ASN A 41 6.790 6.429 -4.005 1.00 0.00 C ATOM 608 C ASN A 41 6.021 5.307 -3.304 1.00 0.00 C ATOM 609 O ASN A 41 6.284 4.136 -3.571 1.00 0.00 O ATOM 610 CB ASN A 41 7.625 7.253 -3.016 1.00 0.00 C ATOM 611 CG ASN A 41 8.639 6.406 -2.244 1.00 0.00 C ATOM 612 OD1 ASN A 41 8.979 5.297 -2.648 1.00 0.00 O ATOM 613 ND2 ASN A 41 9.132 6.933 -1.123 1.00 0.00 N ATOM 0 H ASN A 41 5.891 8.268 -4.399 1.00 0.00 H new ATOM 0 HA ASN A 41 7.474 5.961 -4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.152 8.037 -3.559 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.959 7.747 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.814 6.412 -0.572 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.827 7.857 -0.817 1.00 0.00 H new ATOM 620 N VAL A 42 5.073 5.665 -2.425 1.00 0.00 N ATOM 621 CA VAL A 42 4.271 4.702 -1.681 1.00 0.00 C ATOM 622 C VAL A 42 3.515 3.775 -2.634 1.00 0.00 C ATOM 623 O VAL A 42 3.521 2.565 -2.425 1.00 0.00 O ATOM 624 CB VAL A 42 3.339 5.405 -0.681 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.378 4.391 -0.050 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.163 6.038 0.450 1.00 0.00 C ATOM 0 H VAL A 42 4.846 6.637 -2.215 1.00 0.00 H new ATOM 0 HA VAL A 42 4.942 4.077 -1.092 1.00 0.00 H new ATOM 0 HB VAL A 42 2.780 6.170 -1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.723 4.901 0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.777 3.925 -0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.950 3.625 0.474 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.494 6.534 1.154 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.725 5.262 0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.855 6.768 0.031 1.00 0.00 H new ATOM 636 N LEU A 43 2.878 4.329 -3.674 1.00 0.00 N ATOM 637 CA LEU A 43 2.171 3.553 -4.686 1.00 0.00 C ATOM 638 C LEU A 43 3.104 2.492 -5.279 1.00 0.00 C ATOM 639 O LEU A 43 2.761 1.311 -5.298 1.00 0.00 O ATOM 640 CB LEU A 43 1.611 4.517 -5.748 1.00 0.00 C ATOM 641 CG LEU A 43 0.711 3.919 -6.845 1.00 0.00 C ATOM 642 CD1 LEU A 43 1.468 3.126 -7.918 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.429 3.077 -6.267 1.00 0.00 C ATOM 0 H LEU A 43 2.842 5.336 -3.833 1.00 0.00 H new ATOM 0 HA LEU A 43 1.331 3.017 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.044 5.293 -5.233 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.454 5.008 -6.235 1.00 0.00 H new ATOM 0 HG LEU A 43 0.284 4.788 -7.345 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.761 2.739 -8.652 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.185 3.779 -8.415 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.997 2.295 -7.451 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.035 2.678 -7.080 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.014 2.254 -5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.051 3.699 -5.623 1.00 0.00 H new ATOM 655 N GLY A 44 4.285 2.918 -5.744 1.00 0.00 N ATOM 656 CA GLY A 44 5.283 2.057 -6.355 1.00 0.00 C ATOM 657 C GLY A 44 5.704 0.918 -5.430 1.00 0.00 C ATOM 658 O GLY A 44 5.524 -0.248 -5.773 1.00 0.00 O ATOM 0 H GLY A 44 4.572 3.896 -5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.885 1.643 -7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.158 2.650 -6.621 1.00 0.00 H new ATOM 662 N GLU A 45 6.267 1.246 -4.261 1.00 0.00 N ATOM 663 CA GLU A 45 6.780 0.246 -3.330 1.00 0.00 C ATOM 664 C GLU A 45 5.674 -0.684 -2.816 1.00 0.00 C ATOM 665 O GLU A 45 5.929 -1.867 -2.603 1.00 0.00 O ATOM 666 CB GLU A 45 7.579 0.910 -2.200 1.00 0.00 C ATOM 667 CG GLU A 45 6.692 1.703 -1.239 1.00 0.00 C ATOM 668 CD GLU A 45 7.518 2.545 -0.271 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.188 1.930 0.587 1.00 0.00 O ATOM 670 OE2 GLU A 45 7.467 3.788 -0.403 1.00 0.00 O ATOM 0 H GLU A 45 6.377 2.208 -3.939 1.00 0.00 H new ATOM 0 HA GLU A 45 7.473 -0.396 -3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.118 0.144 -1.643 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.327 1.576 -2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.027 2.352 -1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.061 1.016 -0.676 1.00 0.00 H new ATOM 677 N ALA A 46 4.451 -0.168 -2.634 1.00 0.00 N ATOM 678 CA ALA A 46 3.303 -0.974 -2.245 1.00 0.00 C ATOM 679 C ALA A 46 2.948 -1.978 -3.341 1.00 0.00 C ATOM 680 O ALA A 46 2.686 -3.138 -3.036 1.00 0.00 O ATOM 681 CB ALA A 46 2.107 -0.081 -1.907 1.00 0.00 C ATOM 0 H ALA A 46 4.237 0.822 -2.754 1.00 0.00 H new ATOM 0 HA ALA A 46 3.567 -1.537 -1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.259 -0.702 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.369 0.581 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.840 0.515 -2.780 1.00 0.00 H new ATOM 687 N GLN A 47 2.949 -1.546 -4.610 1.00 0.00 N ATOM 688 CA GLN A 47 2.689 -2.424 -5.743 1.00 0.00 C ATOM 689 C GLN A 47 3.755 -3.518 -5.838 1.00 0.00 C ATOM 690 O GLN A 47 3.426 -4.667 -6.122 1.00 0.00 O ATOM 691 CB GLN A 47 2.596 -1.605 -7.040 1.00 0.00 C ATOM 692 CG GLN A 47 2.269 -2.456 -8.276 1.00 0.00 C ATOM 693 CD GLN A 47 0.931 -3.187 -8.160 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.106 -2.651 -8.541 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.948 -4.415 -7.639 1.00 0.00 N ATOM 0 H GLN A 47 3.131 -0.577 -4.872 1.00 0.00 H new ATOM 0 HA GLN A 47 1.730 -2.919 -5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.830 -0.838 -6.923 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.542 -1.088 -7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.252 -1.815 -9.157 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.064 -3.186 -8.428 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.830 -4.827 -7.333 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.079 -4.942 -7.546 1.00 0.00 H new ATOM 704 N LYS A 48 5.025 -3.169 -5.597 1.00 0.00 N ATOM 705 CA LYS A 48 6.121 -4.128 -5.585 1.00 0.00 C ATOM 706 C LYS A 48 5.945 -5.141 -4.450 1.00 0.00 C ATOM 707 O LYS A 48 6.127 -6.337 -4.670 1.00 0.00 O ATOM 708 CB LYS A 48 7.467 -3.399 -5.478 1.00 0.00 C ATOM 709 CG LYS A 48 7.764 -2.595 -6.750 1.00 0.00 C ATOM 710 CD LYS A 48 9.040 -1.763 -6.571 1.00 0.00 C ATOM 711 CE LYS A 48 9.302 -0.858 -7.780 1.00 0.00 C ATOM 712 NZ LYS A 48 8.283 0.198 -7.909 1.00 0.00 N ATOM 0 H LYS A 48 5.315 -2.210 -5.405 1.00 0.00 H new ATOM 0 HA LYS A 48 6.110 -4.681 -6.524 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.454 -2.731 -4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.264 -4.123 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.879 -3.272 -7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.924 -1.939 -6.978 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.953 -1.153 -5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.891 -2.429 -6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.287 -0.402 -7.685 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.317 -1.461 -8.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.592 0.894 -8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.382 -0.224 -8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.155 0.671 -6.992 1.00 0.00 H new ATOM 726 N LEU A 49 5.588 -4.678 -3.244 1.00 0.00 N ATOM 727 CA LEU A 49 5.388 -5.553 -2.095 1.00 0.00 C ATOM 728 C LEU A 49 4.206 -6.496 -2.338 1.00 0.00 C ATOM 729 O LEU A 49 4.301 -7.688 -2.053 1.00 0.00 O ATOM 730 CB LEU A 49 5.207 -4.732 -0.808 1.00 0.00 C ATOM 731 CG LEU A 49 5.452 -5.589 0.448 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.950 -5.783 0.704 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.858 -4.925 1.690 1.00 0.00 C ATOM 0 H LEU A 49 5.432 -3.690 -3.044 1.00 0.00 H new ATOM 0 HA LEU A 49 6.279 -6.167 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.897 -3.888 -0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.199 -4.320 -0.777 1.00 0.00 H new ATOM 0 HG LEU A 49 4.973 -6.551 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.091 -6.392 1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.404 -6.283 -0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.423 -4.812 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.045 -5.551 2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.321 -3.949 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.783 -4.800 1.557 1.00 0.00 H new ATOM 745 N ASN A 50 3.102 -5.971 -2.883 1.00 0.00 N ATOM 746 CA ASN A 50 1.962 -6.767 -3.309 1.00 0.00 C ATOM 747 C ASN A 50 2.429 -7.844 -4.284 1.00 0.00 C ATOM 748 O ASN A 50 2.196 -9.022 -4.038 1.00 0.00 O ATOM 749 CB ASN A 50 0.890 -5.866 -3.936 1.00 0.00 C ATOM 750 CG ASN A 50 -0.266 -6.671 -4.533 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.218 -7.021 -3.838 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.191 -6.971 -5.832 1.00 0.00 N ATOM 0 H ASN A 50 2.981 -4.970 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 50 1.514 -7.258 -2.445 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.503 -5.184 -3.179 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.344 -5.253 -4.715 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.938 -7.506 -6.276 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.613 -6.665 -6.380 1.00 0.00 H new ATOM 759 N ASP A 51 3.093 -7.440 -5.374 1.00 0.00 N ATOM 760 CA ASP A 51 3.543 -8.330 -6.435 1.00 0.00 C ATOM 761 C ASP A 51 4.437 -9.454 -5.903 1.00 0.00 C ATOM 762 O ASP A 51 4.238 -10.611 -6.260 1.00 0.00 O ATOM 763 CB ASP A 51 4.251 -7.517 -7.523 1.00 0.00 C ATOM 764 CG ASP A 51 4.635 -8.393 -8.712 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.776 -8.545 -9.608 1.00 0.00 O ATOM 766 OD2 ASP A 51 5.779 -8.897 -8.705 1.00 0.00 O ATOM 0 H ASP A 51 3.334 -6.463 -5.540 1.00 0.00 H new ATOM 0 HA ASP A 51 2.668 -8.814 -6.869 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.599 -6.711 -7.859 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.145 -7.052 -7.108 1.00 0.00 H new ATOM 771 N SER A 52 5.412 -9.122 -5.049 1.00 0.00 N ATOM 772 CA SER A 52 6.338 -10.093 -4.475 1.00 0.00 C ATOM 773 C SER A 52 5.616 -11.167 -3.650 1.00 0.00 C ATOM 774 O SER A 52 6.078 -12.304 -3.591 1.00 0.00 O ATOM 775 CB SER A 52 7.407 -9.372 -3.647 1.00 0.00 C ATOM 776 OG SER A 52 6.850 -8.781 -2.492 1.00 0.00 O ATOM 0 H SER A 52 5.578 -8.165 -4.738 1.00 0.00 H new ATOM 0 HA SER A 52 6.827 -10.616 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.184 -10.079 -3.357 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.885 -8.605 -4.256 1.00 0.00 H new ATOM 0 HG SER A 52 5.915 -8.544 -2.665 1.00 0.00 H new ATOM 782 N GLN A 53 4.483 -10.809 -3.031 1.00 0.00 N ATOM 783 CA GLN A 53 3.657 -11.714 -2.242 1.00 0.00 C ATOM 784 C GLN A 53 2.610 -12.407 -3.127 1.00 0.00 C ATOM 785 O GLN A 53 2.159 -13.504 -2.802 1.00 0.00 O ATOM 786 CB GLN A 53 2.985 -10.920 -1.113 1.00 0.00 C ATOM 787 CG GLN A 53 4.019 -10.382 -0.112 1.00 0.00 C ATOM 788 CD GLN A 53 3.366 -9.502 0.949 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.274 -9.884 2.114 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.919 -8.312 0.550 1.00 0.00 N ATOM 0 H GLN A 53 4.113 -9.859 -3.070 1.00 0.00 H new ATOM 0 HA GLN A 53 4.284 -12.493 -1.809 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.420 -10.089 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.271 -11.558 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.529 -11.216 0.370 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.778 -9.809 -0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.014 -8.032 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.481 -7.680 1.221 1.00 0.00 H new