USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -23:sc= 0.657 USER MOD Single : A 38 SER OG : rot -24:sc= 0.492 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.293 K(o=0.29,f=-1.2) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc=-0.00766 K(o=-0.0077,f=-1) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.304 -1.269 5.183 1.00 1.00 N ATOM 351 CA PRO A 26 40.092 -2.093 4.224 1.00 1.00 C ATOM 352 C PRO A 26 40.606 -1.278 3.041 1.00 1.00 C ATOM 353 O PRO A 26 41.771 -1.390 2.665 1.00 1.00 O ATOM 354 CB PRO A 26 39.102 -3.150 3.738 1.00 1.00 C ATOM 355 CG PRO A 26 38.054 -3.235 4.798 1.00 1.00 C ATOM 356 CD PRO A 26 37.971 -1.844 5.430 1.00 1.00 C ATOM 0 HA PRO A 26 40.980 -2.511 4.699 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.668 -2.869 2.779 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.594 -4.112 3.595 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.094 -3.527 4.373 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.315 -3.986 5.544 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.185 -1.243 4.973 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.751 -1.901 6.496 1.00 1.00 H new ATOM 364 N VAL A 27 39.745 -0.429 2.479 1.00 1.00 N ATOM 365 CA VAL A 27 40.155 0.421 1.363 1.00 1.00 C ATOM 366 C VAL A 27 41.183 1.439 1.850 1.00 1.00 C ATOM 367 O VAL A 27 42.183 1.702 1.184 1.00 1.00 O ATOM 368 CB VAL A 27 38.951 1.157 0.771 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.433 2.154 -0.287 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.997 0.154 0.114 1.00 1.00 C ATOM 0 H VAL A 27 38.775 -0.313 2.773 1.00 1.00 H new ATOM 0 HA VAL A 27 40.593 -0.209 0.589 1.00 1.00 H new ATOM 0 HB VAL A 27 38.429 1.685 1.569 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.576 2.679 -0.709 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.109 2.875 0.173 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.957 1.619 -1.079 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.143 0.685 -0.305 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.519 -0.378 -0.681 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.650 -0.560 0.860 1.00 1.00 H new ATOM 380 N LEU A 28 40.912 2.016 3.015 1.00 1.00 N ATOM 381 CA LEU A 28 41.806 3.019 3.581 1.00 1.00 C ATOM 382 C LEU A 28 43.183 2.428 3.863 1.00 1.00 C ATOM 383 O LEU A 28 44.204 3.064 3.603 1.00 1.00 O ATOM 384 CB LEU A 28 41.220 3.584 4.881 1.00 1.00 C ATOM 385 CG LEU A 28 39.984 4.432 4.561 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.264 4.809 5.860 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.393 5.711 3.817 1.00 1.00 C ATOM 0 H LEU A 28 40.089 1.809 3.581 1.00 1.00 H new ATOM 0 HA LEU A 28 41.911 3.821 2.850 1.00 1.00 H new ATOM 0 HB2 LEU A 28 40.951 2.770 5.554 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.966 4.190 5.395 1.00 1.00 H new ATOM 0 HG LEU A 28 39.316 3.849 3.927 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.386 5.412 5.628 1.00 1.00 H new ATOM 0 HD12 LEU A 28 38.955 3.903 6.381 1.00 1.00 H new ATOM 0 HD13 LEU A 28 39.939 5.381 6.497 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.505 6.303 3.596 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.072 6.293 4.440 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.893 5.446 2.885 1.00 1.00 H new ATOM 399 N GLN A 29 43.212 1.215 4.397 1.00 1.00 N ATOM 400 CA GLN A 29 44.481 0.570 4.708 1.00 1.00 C ATOM 401 C GLN A 29 45.282 0.308 3.430 1.00 1.00 C ATOM 402 O GLN A 29 46.496 0.514 3.403 1.00 1.00 O ATOM 403 CB GLN A 29 44.222 -0.751 5.439 1.00 1.00 C ATOM 404 CG GLN A 29 45.549 -1.367 5.896 1.00 1.00 C ATOM 405 CD GLN A 29 45.295 -2.693 6.609 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.781 -3.637 6.009 1.00 1.00 O ATOM 407 NE2 GLN A 29 45.624 -2.813 7.866 1.00 1.00 N ATOM 0 H GLN A 29 42.384 0.663 4.622 1.00 1.00 H new ATOM 0 HA GLN A 29 45.061 1.233 5.349 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.576 -0.579 6.300 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.698 -1.444 4.781 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.200 -1.527 5.036 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.067 -0.679 6.565 1.00 1.00 H new ATOM 0 HE21 GLN A 29 46.050 -2.028 8.359 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.456 -3.692 8.356 1.00 1.00 H new ATOM 416 N GLU A 30 44.604 -0.133 2.371 1.00 1.00 N ATOM 417 CA GLU A 30 45.281 -0.403 1.106 1.00 1.00 C ATOM 418 C GLU A 30 45.823 0.898 0.517 1.00 1.00 C ATOM 419 O GLU A 30 46.950 0.929 0.020 1.00 1.00 O ATOM 420 CB GLU A 30 44.295 -1.050 0.123 1.00 1.00 C ATOM 421 CG GLU A 30 45.021 -1.418 -1.165 1.00 1.00 C ATOM 422 CD GLU A 30 44.064 -2.135 -2.111 1.00 1.00 C ATOM 423 OE1 GLU A 30 43.015 -2.558 -1.650 1.00 1.00 O ATOM 424 OE2 GLU A 30 44.391 -2.250 -3.279 1.00 1.00 O ATOM 0 H GLU A 30 43.599 -0.309 2.364 1.00 1.00 H new ATOM 0 HA GLU A 30 46.113 -1.085 1.283 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.853 -1.941 0.570 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.477 -0.362 -0.093 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.413 -0.520 -1.642 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.874 -2.059 -0.942 1.00 1.00 H new ATOM 431 N ILE A 31 45.050 1.978 0.594 1.00 1.00 N ATOM 432 CA ILE A 31 45.519 3.264 0.076 1.00 1.00 C ATOM 433 C ILE A 31 46.730 3.744 0.878 1.00 1.00 C ATOM 434 O ILE A 31 47.706 4.229 0.309 1.00 1.00 O ATOM 435 CB ILE A 31 44.405 4.306 0.151 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.290 3.932 -0.832 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.974 5.679 -0.221 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.048 4.786 -0.563 1.00 1.00 C ATOM 0 H ILE A 31 44.115 1.993 1.001 1.00 1.00 H new ATOM 0 HA ILE A 31 45.809 3.132 -0.966 1.00 1.00 H new ATOM 0 HB ILE A 31 44.000 4.339 1.163 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.631 4.083 -1.856 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.044 2.875 -0.731 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.183 6.427 -0.169 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.770 5.944 0.475 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.375 5.644 -1.234 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.260 4.514 -1.266 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.701 4.613 0.456 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.297 5.840 -0.687 1.00 1.00 H new ATOM 450 N TYR A 32 46.665 3.613 2.199 1.00 1.00 N ATOM 451 CA TYR A 32 47.778 4.043 3.046 1.00 1.00 C ATOM 452 C TYR A 32 49.050 3.266 2.703 1.00 1.00 C ATOM 453 O TYR A 32 50.122 3.852 2.548 1.00 1.00 O ATOM 454 CB TYR A 32 47.437 3.820 4.523 1.00 1.00 C ATOM 455 CG TYR A 32 48.632 4.184 5.381 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.944 5.527 5.612 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.426 3.176 5.946 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.046 5.865 6.407 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.530 3.516 6.739 1.00 1.00 C ATOM 460 CZ TYR A 32 50.838 4.860 6.967 1.00 1.00 C ATOM 461 OH TYR A 32 51.919 5.196 7.753 1.00 1.00 O ATOM 0 H TYR A 32 45.869 3.220 2.702 1.00 1.00 H new ATOM 0 HA TYR A 32 47.948 5.104 2.866 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.576 4.427 4.804 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.160 2.779 4.690 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.334 6.305 5.177 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.187 2.138 5.770 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.284 6.903 6.587 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.143 2.740 7.174 1.00 1.00 H new ATOM 0 HH TYR A 32 52.363 4.380 8.065 1.00 1.00 H new ATOM 471 N LEU A 33 48.923 1.943 2.580 1.00 1.00 N ATOM 472 CA LEU A 33 50.073 1.098 2.259 1.00 1.00 C ATOM 473 C LEU A 33 50.641 1.476 0.890 1.00 1.00 C ATOM 474 O LEU A 33 51.856 1.576 0.722 1.00 1.00 O ATOM 475 CB LEU A 33 49.656 -0.386 2.265 1.00 1.00 C ATOM 476 CG LEU A 33 50.849 -1.285 1.911 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.991 -1.055 2.909 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.412 -2.755 1.972 1.00 1.00 C ATOM 0 H LEU A 33 48.044 1.438 2.697 1.00 1.00 H new ATOM 0 HA LEU A 33 50.844 1.253 3.014 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.269 -0.656 3.247 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.849 -0.545 1.550 1.00 1.00 H new ATOM 0 HG LEU A 33 51.195 -1.043 0.906 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.834 -1.696 2.651 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.304 -0.012 2.870 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.648 -1.294 3.916 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.257 -3.396 1.721 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.064 -2.990 2.978 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.604 -2.924 1.260 1.00 1.00 H new ATOM 490 N SER A 34 49.755 1.708 -0.079 1.00 1.00 N ATOM 491 CA SER A 34 50.192 2.101 -1.418 1.00 1.00 C ATOM 492 C SER A 34 50.910 3.450 -1.347 1.00 1.00 C ATOM 493 O SER A 34 51.837 3.715 -2.115 1.00 1.00 O ATOM 494 CB SER A 34 48.994 2.204 -2.367 1.00 1.00 C ATOM 495 OG SER A 34 48.089 3.184 -1.882 1.00 1.00 O ATOM 0 H SER A 34 48.744 1.632 0.035 1.00 1.00 H new ATOM 0 HA SER A 34 50.874 1.342 -1.800 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.332 2.470 -3.369 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.494 1.239 -2.445 1.00 1.00 H new ATOM 0 HG SER A 34 48.220 3.302 -0.918 1.00 1.00 H new ATOM 501 N GLY A 35 50.478 4.302 -0.421 1.00 1.00 N ATOM 502 CA GLY A 35 51.091 5.615 -0.261 1.00 1.00 C ATOM 503 C GLY A 35 52.556 5.495 0.141 1.00 1.00 C ATOM 504 O GLY A 35 53.377 6.296 -0.291 1.00 1.00 O ATOM 0 H GLY A 35 49.712 4.108 0.224 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.012 6.172 -1.195 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.549 6.182 0.496 1.00 1.00 H new ATOM 508 N LEU A 36 52.903 4.509 0.958 1.00 1.00 N ATOM 509 CA LEU A 36 54.296 4.362 1.374 1.00 1.00 C ATOM 510 C LEU A 36 55.191 4.097 0.171 1.00 1.00 C ATOM 511 O LEU A 36 56.284 4.657 0.074 1.00 1.00 O ATOM 512 CB LEU A 36 54.461 3.208 2.375 1.00 1.00 C ATOM 513 CG LEU A 36 54.137 3.669 3.802 1.00 1.00 C ATOM 514 CD1 LEU A 36 52.653 3.993 3.914 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.477 2.547 4.784 1.00 1.00 C ATOM 0 H LEU A 36 52.260 3.815 1.339 1.00 1.00 H new ATOM 0 HA LEU A 36 54.588 5.296 1.854 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.804 2.384 2.097 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.482 2.829 2.334 1.00 1.00 H new ATOM 0 HG LEU A 36 54.723 4.558 4.034 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.428 4.320 4.929 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.400 4.788 3.212 1.00 1.00 H new ATOM 0 HD13 LEU A 36 52.068 3.103 3.681 1.00 1.00 H new ATOM 0 HD21 LEU A 36 54.248 2.870 5.799 1.00 1.00 H new ATOM 0 HD22 LEU A 36 53.888 1.662 4.544 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.538 2.308 4.710 1.00 1.00 H new ATOM 527 N ARG A 37 54.743 3.249 -0.741 1.00 1.00 N ATOM 528 CA ARG A 37 55.549 2.939 -1.913 1.00 1.00 C ATOM 529 C ARG A 37 55.772 4.184 -2.765 1.00 1.00 C ATOM 530 O ARG A 37 56.885 4.441 -3.230 1.00 1.00 O ATOM 531 CB ARG A 37 54.863 1.861 -2.751 1.00 1.00 C ATOM 532 CG ARG A 37 55.767 1.479 -3.922 1.00 1.00 C ATOM 533 CD ARG A 37 55.108 0.366 -4.735 1.00 1.00 C ATOM 534 NE ARG A 37 53.880 0.860 -5.346 1.00 1.00 N ATOM 535 CZ ARG A 37 53.073 0.052 -6.033 1.00 1.00 C ATOM 536 NH1 ARG A 37 53.402 -1.200 -6.219 1.00 1.00 N ATOM 537 NH2 ARG A 37 51.959 0.512 -6.539 1.00 1.00 N ATOM 0 H ARG A 37 53.843 2.771 -0.696 1.00 1.00 H new ATOM 0 HA ARG A 37 56.517 2.573 -1.572 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.655 0.985 -2.137 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.905 2.227 -3.121 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.947 2.348 -4.555 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.738 1.148 -3.553 1.00 1.00 H new ATOM 0 HD2 ARG A 37 55.792 0.013 -5.507 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.887 -0.485 -4.091 1.00 1.00 H new ATOM 0 HE ARG A 37 53.633 1.845 -5.246 1.00 1.00 H new ATOM 0 HH11 ARG A 37 54.277 -1.559 -5.838 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.783 -1.817 -6.745 1.00 1.00 H new ATOM 0 HH21 ARG A 37 51.706 1.491 -6.408 1.00 1.00 H new ATOM 0 HH22 ARG A 37 51.343 -0.108 -7.064 1.00 1.00 H new ATOM 551 N SER A 38 54.712 4.959 -2.949 1.00 1.00 N ATOM 552 CA SER A 38 54.789 6.192 -3.726 1.00 1.00 C ATOM 553 C SER A 38 55.586 7.266 -2.988 1.00 1.00 C ATOM 554 O SER A 38 56.307 8.052 -3.601 1.00 1.00 O ATOM 555 CB SER A 38 53.377 6.716 -3.991 1.00 1.00 C ATOM 556 OG SER A 38 52.717 6.934 -2.748 1.00 1.00 O ATOM 0 H SER A 38 53.787 4.757 -2.571 1.00 1.00 H new ATOM 0 HA SER A 38 55.295 5.968 -4.665 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.422 7.644 -4.560 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.817 6.000 -4.593 1.00 1.00 H new ATOM 0 HG SER A 38 53.129 6.375 -2.057 1.00 1.00 H new ATOM 562 N TRP A 39 55.436 7.292 -1.671 1.00 1.00 N ATOM 563 CA TRP A 39 56.116 8.273 -0.831 1.00 1.00 C ATOM 564 C TRP A 39 57.631 8.164 -0.939 1.00 1.00 C ATOM 565 O TRP A 39 58.336 9.167 -0.845 1.00 1.00 O ATOM 566 CB TRP A 39 55.692 8.099 0.627 1.00 1.00 C ATOM 567 CG TRP A 39 54.244 8.474 0.816 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.393 8.911 -0.154 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.464 8.447 2.051 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.158 9.164 0.417 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.150 8.893 1.767 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.767 8.088 3.379 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.176 8.979 2.759 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.785 8.172 4.380 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.493 8.619 4.070 1.00 1.00 C ATOM 0 H TRP A 39 54.845 6.640 -1.156 1.00 1.00 H new ATOM 0 HA TRP A 39 55.826 9.262 -1.186 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.847 7.065 0.934 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.319 8.719 1.268 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.641 9.039 -1.197 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.350 9.510 -0.101 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.760 7.746 3.629 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.181 9.322 2.515 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.027 7.891 5.394 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.743 8.685 4.845 1.00 1.00 H new ATOM 586 N LYS A 40 58.138 6.954 -1.115 1.00 1.00 N ATOM 587 CA LYS A 40 59.580 6.773 -1.215 1.00 1.00 C ATOM 588 C LYS A 40 60.144 7.644 -2.336 1.00 1.00 C ATOM 589 O LYS A 40 61.213 8.233 -2.166 1.00 1.00 O ATOM 590 CB LYS A 40 59.906 5.306 -1.491 1.00 1.00 C ATOM 591 CG LYS A 40 61.425 5.107 -1.469 1.00 1.00 C ATOM 592 CD LYS A 40 61.759 3.628 -1.671 1.00 1.00 C ATOM 593 CE LYS A 40 63.279 3.443 -1.629 1.00 1.00 C ATOM 594 NZ LYS A 40 63.611 2.001 -1.812 1.00 1.00 N ATOM 0 H LYS A 40 57.588 6.099 -1.190 1.00 1.00 H new ATOM 0 HA LYS A 40 60.035 7.070 -0.270 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.434 4.670 -0.741 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.504 5.009 -2.460 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.890 5.704 -2.253 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.832 5.454 -0.520 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.286 3.027 -0.894 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.365 3.281 -2.626 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.750 4.037 -2.412 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.673 3.800 -0.677 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.643 1.876 -1.783 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.174 1.445 -1.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.248 1.675 -2.731 1.00 1.00 H new ATOM 608 N ARG A 41 59.473 7.744 -3.473 1.00 1.00 N ATOM 609 CA ARG A 41 60.020 8.572 -4.546 1.00 1.00 C ATOM 610 C ARG A 41 60.137 10.036 -4.100 1.00 1.00 C ATOM 611 O ARG A 41 61.133 10.722 -4.330 1.00 1.00 O ATOM 612 CB ARG A 41 59.123 8.478 -5.783 1.00 1.00 C ATOM 613 CG ARG A 41 59.278 7.092 -6.413 1.00 1.00 C ATOM 614 CD ARG A 41 58.334 6.952 -7.608 1.00 1.00 C ATOM 615 NE ARG A 41 58.684 7.923 -8.642 1.00 1.00 N ATOM 616 CZ ARG A 41 59.625 7.661 -9.549 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.247 6.514 -9.531 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.928 8.551 -10.459 1.00 1.00 N ATOM 0 H ARG A 41 58.585 7.285 -3.677 1.00 1.00 H new ATOM 0 HA ARG A 41 61.017 8.205 -4.790 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.083 8.651 -5.507 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.394 9.250 -6.503 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.309 6.943 -6.734 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.059 6.321 -5.674 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.394 5.941 -8.012 1.00 1.00 H new ATOM 0 HD3 ARG A 41 57.304 7.106 -7.287 1.00 1.00 H new ATOM 0 HE ARG A 41 58.198 8.820 -8.670 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.013 5.818 -8.823 1.00 1.00 H new ATOM 0 HH12 ARG A 41 60.967 6.313 -10.225 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.444 9.449 -10.476 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.649 8.347 -11.152 1.00 1.00 H new ATOM 632 N HIS A 42 59.075 10.458 -3.429 1.00 1.00 N ATOM 633 CA HIS A 42 58.963 11.809 -2.879 1.00 1.00 C ATOM 634 C HIS A 42 59.896 11.983 -1.676 1.00 1.00 C ATOM 635 O HIS A 42 60.445 13.060 -1.440 1.00 1.00 O ATOM 636 CB HIS A 42 57.516 12.061 -2.458 1.00 1.00 C ATOM 637 CG HIS A 42 56.647 12.184 -3.682 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.103 11.081 -4.324 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.221 13.278 -4.392 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.387 11.534 -5.371 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.426 12.865 -5.458 1.00 1.00 N ATOM 0 H HIS A 42 58.260 9.872 -3.248 1.00 1.00 H new ATOM 0 HA HIS A 42 59.255 12.529 -3.643 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.162 11.244 -1.829 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.453 12.972 -1.862 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.223 10.105 -4.053 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.465 14.304 -4.159 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.847 10.898 -6.057 1.00 1.00 H new ATOM 649 N LEU A 43 60.064 10.903 -0.929 1.00 1.00 N ATOM 650 CA LEU A 43 60.920 10.876 0.257 1.00 1.00 C ATOM 651 C LEU A 43 62.390 10.679 -0.126 1.00 1.00 C ATOM 652 O LEU A 43 63.268 10.727 0.732 1.00 1.00 O ATOM 653 CB LEU A 43 60.484 9.752 1.201 1.00 1.00 C ATOM 654 CG LEU A 43 60.999 10.012 2.625 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.271 11.215 3.244 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.745 8.771 3.484 1.00 1.00 C ATOM 0 H LEU A 43 59.609 10.012 -1.126 1.00 1.00 H new ATOM 0 HA LEU A 43 60.818 11.836 0.762 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.397 9.678 1.210 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.865 8.797 0.839 1.00 1.00 H new ATOM 0 HG LEU A 43 62.067 10.228 2.584 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.646 11.388 4.253 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.449 12.101 2.634 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.201 11.011 3.285 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.108 8.949 4.496 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.676 8.562 3.514 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.270 7.918 3.055 1.00 1.00 H new ATOM 668 N SER A 44 62.665 10.404 -1.400 1.00 1.00 N ATOM 669 CA SER A 44 64.033 10.134 -1.837 1.00 1.00 C ATOM 670 C SER A 44 64.982 11.284 -1.503 1.00 1.00 C ATOM 671 O SER A 44 66.090 11.032 -1.027 1.00 1.00 O ATOM 672 CB SER A 44 64.049 9.884 -3.347 1.00 1.00 C ATOM 673 OG SER A 44 65.384 9.963 -3.828 1.00 1.00 O ATOM 0 H SER A 44 61.966 10.362 -2.141 1.00 1.00 H new ATOM 0 HA SER A 44 64.381 9.250 -1.302 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.629 8.903 -3.568 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.425 10.619 -3.854 1.00 1.00 H new ATOM 0 HG SER A 44 65.394 9.801 -4.795 1.00 1.00 H new ATOM 679 N ARG A 45 64.601 12.532 -1.761 1.00 1.00 N ATOM 680 CA ARG A 45 65.526 13.623 -1.465 1.00 1.00 C ATOM 681 C ARG A 45 65.873 13.657 0.018 1.00 1.00 C ATOM 682 O ARG A 45 67.046 13.731 0.388 1.00 1.00 O ATOM 683 CB ARG A 45 64.916 14.970 -1.862 1.00 1.00 C ATOM 684 CG ARG A 45 64.864 15.098 -3.389 1.00 1.00 C ATOM 685 CD ARG A 45 64.147 16.399 -3.776 1.00 1.00 C ATOM 686 NE ARG A 45 64.894 17.562 -3.303 1.00 1.00 N ATOM 687 CZ ARG A 45 64.407 18.791 -3.449 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.243 18.966 -4.016 1.00 1.00 N ATOM 689 NH2 ARG A 45 65.089 19.823 -3.029 1.00 1.00 N ATOM 0 H ARG A 45 63.702 12.807 -2.156 1.00 1.00 H new ATOM 0 HA ARG A 45 66.434 13.448 -2.043 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.912 15.059 -1.448 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.507 15.783 -1.441 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.874 15.093 -3.798 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.342 14.243 -3.818 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.034 16.449 -4.859 1.00 1.00 H new ATOM 0 HD3 ARG A 45 63.144 16.407 -3.350 1.00 1.00 H new ATOM 0 HE ARG A 45 65.801 17.430 -2.855 1.00 1.00 H new ATOM 0 HH11 ARG A 45 62.710 18.161 -4.345 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.867 19.907 -4.129 1.00 1.00 H new ATOM 0 HH21 ARG A 45 65.998 19.688 -2.587 1.00 1.00 H new ATOM 0 HH22 ARG A 45 64.712 20.764 -3.143 1.00 1.00 H new ATOM 703 N PHE A 46 64.850 13.613 0.862 1.00 1.00 N ATOM 704 CA PHE A 46 65.045 13.649 2.307 1.00 1.00 C ATOM 705 C PHE A 46 65.749 12.393 2.802 1.00 1.00 C ATOM 706 O PHE A 46 66.601 12.448 3.690 1.00 1.00 O ATOM 707 CB PHE A 46 63.694 13.770 3.011 1.00 1.00 C ATOM 708 CG PHE A 46 63.090 15.123 2.732 1.00 1.00 C ATOM 709 CD1 PHE A 46 62.256 15.303 1.625 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.356 16.192 3.590 1.00 1.00 C ATOM 711 CE1 PHE A 46 61.686 16.558 1.376 1.00 1.00 C ATOM 712 CE2 PHE A 46 62.788 17.447 3.343 1.00 1.00 C ATOM 713 CZ PHE A 46 61.953 17.630 2.235 1.00 1.00 C ATOM 0 H PHE A 46 63.874 13.552 0.571 1.00 1.00 H new ATOM 0 HA PHE A 46 65.668 14.513 2.537 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.022 12.984 2.666 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.820 13.633 4.085 1.00 1.00 H new ATOM 0 HD1 PHE A 46 62.051 14.475 0.962 1.00 1.00 H new ATOM 0 HD2 PHE A 46 64.001 16.050 4.445 1.00 1.00 H new ATOM 0 HE1 PHE A 46 61.041 16.698 0.521 1.00 1.00 H new ATOM 0 HE2 PHE A 46 62.994 18.274 4.007 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.515 18.598 2.043 1.00 1.00 H new ATOM 723 N TRP A 47 65.367 11.259 2.230 1.00 1.00 N ATOM 724 CA TRP A 47 65.944 9.979 2.619 1.00 1.00 C ATOM 725 C TRP A 47 67.442 9.939 2.333 1.00 1.00 C ATOM 726 O TRP A 47 68.223 9.438 3.143 1.00 1.00 O ATOM 727 CB TRP A 47 65.242 8.837 1.881 1.00 1.00 C ATOM 728 CG TRP A 47 66.006 7.569 2.078 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.718 6.940 1.117 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.145 6.764 3.287 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.293 5.804 1.659 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.968 5.651 2.994 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.644 6.892 4.597 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.283 4.697 3.966 1.00 1.00 C ATOM 735 CZ3 TRP A 47 65.957 5.934 5.577 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.776 4.840 5.262 1.00 1.00 C ATOM 0 H TRP A 47 64.661 11.199 1.496 1.00 1.00 H new ATOM 0 HA TRP A 47 65.798 9.857 3.692 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.224 8.722 2.253 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.169 9.068 0.818 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.821 7.270 0.094 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.885 5.158 1.137 1.00 1.00 H new ATOM 0 HE3 TRP A 47 65.015 7.732 4.851 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.913 3.856 3.718 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.565 6.041 6.578 1.00 1.00 H new ATOM 0 HH2 TRP A 47 67.015 4.108 6.020 1.00 1.00 H new ATOM 747 N ASN A 48 67.842 10.480 1.185 1.00 1.00 N ATOM 748 CA ASN A 48 69.256 10.505 0.820 1.00 1.00 C ATOM 749 C ASN A 48 70.049 11.354 1.812 1.00 1.00 C ATOM 750 O ASN A 48 71.155 10.988 2.213 1.00 1.00 O ATOM 751 CB ASN A 48 69.418 11.081 -0.588 1.00 1.00 C ATOM 752 CG ASN A 48 70.894 11.132 -0.980 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.691 10.314 -0.522 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.309 12.055 -1.804 1.00 1.00 N ATOM 0 H ASN A 48 67.216 10.902 0.499 1.00 1.00 H new ATOM 0 HA ASN A 48 69.639 9.485 0.843 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.867 10.470 -1.303 1.00 1.00 H new ATOM 0 HB3 ASN A 48 68.990 12.083 -0.629 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.293 12.098 -2.068 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.649 12.733 -2.184 1.00 1.00 H new