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 K(o=0,f=-0.86) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -12:sc= 0.292 USER MOD Single : A 38 SER OG : rot -14:sc= 0.585 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.773 K(o=0.77,f=-2.5!) USER MOD Single : A 44 SER OG : rot -109:sc= 1.23 USER MOD Single : A 48 ASN : amide:sc= -1.83! K(o=-1.8!,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.496 -0.867 5.711 1.00 1.00 N ATOM 351 CA PRO A 26 40.210 -1.696 4.688 1.00 1.00 C ATOM 352 C PRO A 26 40.665 -0.858 3.495 1.00 1.00 C ATOM 353 O PRO A 26 41.796 -0.984 3.031 1.00 1.00 O ATOM 354 CB PRO A 26 39.161 -2.721 4.252 1.00 1.00 C ATOM 355 CG PRO A 26 38.187 -2.799 5.383 1.00 1.00 C ATOM 356 CD PRO A 26 38.169 -1.417 6.036 1.00 1.00 C ATOM 0 HA PRO A 26 41.116 -2.149 5.090 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.669 -2.411 3.330 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.617 -3.692 4.059 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.195 -3.071 5.023 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.486 -3.563 6.100 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.368 -0.795 5.637 1.00 1.00 H new ATOM 0 HD3 PRO A 26 38.015 -1.484 7.113 1.00 1.00 H new ATOM 364 N VAL A 27 39.795 0.034 3.033 1.00 1.00 N ATOM 365 CA VAL A 27 40.141 0.919 1.925 1.00 1.00 C ATOM 366 C VAL A 27 41.234 1.887 2.364 1.00 1.00 C ATOM 367 O VAL A 27 42.181 2.151 1.624 1.00 1.00 O ATOM 368 CB VAL A 27 38.912 1.703 1.474 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.333 2.753 0.445 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.901 0.743 0.848 1.00 1.00 C ATOM 0 H VAL A 27 38.854 0.163 3.404 1.00 1.00 H new ATOM 0 HA VAL A 27 40.502 0.317 1.091 1.00 1.00 H new ATOM 0 HB VAL A 27 38.456 2.199 2.331 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.458 3.315 0.120 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.056 3.434 0.895 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.786 2.259 -0.414 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.022 1.300 0.525 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.353 0.248 -0.012 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.606 -0.005 1.584 1.00 1.00 H new ATOM 380 N LEU A 28 41.077 2.420 3.565 1.00 1.00 N ATOM 381 CA LEU A 28 42.041 3.371 4.106 1.00 1.00 C ATOM 382 C LEU A 28 43.415 2.721 4.263 1.00 1.00 C ATOM 383 O LEU A 28 44.440 3.331 3.951 1.00 1.00 O ATOM 384 CB LEU A 28 41.559 3.891 5.465 1.00 1.00 C ATOM 385 CG LEU A 28 40.331 4.791 5.278 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.728 5.116 6.647 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.739 6.093 4.573 1.00 1.00 C ATOM 0 H LEU A 28 40.294 2.212 4.184 1.00 1.00 H new ATOM 0 HA LEU A 28 42.127 4.204 3.408 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.310 3.053 6.116 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.358 4.449 5.954 1.00 1.00 H new ATOM 0 HG LEU A 28 39.593 4.272 4.667 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.855 5.756 6.517 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.430 4.192 7.142 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.469 5.632 7.258 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.862 6.727 4.444 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.480 6.617 5.177 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.165 5.860 3.597 1.00 1.00 H new ATOM 399 N GLN A 29 43.434 1.480 4.741 1.00 1.00 N ATOM 400 CA GLN A 29 44.698 0.783 4.924 1.00 1.00 C ATOM 401 C GLN A 29 45.395 0.560 3.589 1.00 1.00 C ATOM 402 O GLN A 29 46.610 0.718 3.488 1.00 1.00 O ATOM 403 CB GLN A 29 44.457 -0.562 5.611 1.00 1.00 C ATOM 404 CG GLN A 29 44.037 -0.329 7.064 1.00 1.00 C ATOM 405 CD GLN A 29 43.728 -1.661 7.735 1.00 1.00 C ATOM 406 OE1 GLN A 29 42.822 -2.375 7.309 1.00 1.00 O ATOM 407 NE2 GLN A 29 44.425 -2.038 8.772 1.00 1.00 N ATOM 0 H GLN A 29 42.605 0.947 5.003 1.00 1.00 H new ATOM 0 HA GLN A 29 45.341 1.402 5.550 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.682 -1.118 5.083 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.363 -1.167 5.576 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.833 0.184 7.604 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.160 0.318 7.099 1.00 1.00 H new ATOM 0 HE21 GLN A 29 45.176 -1.445 9.124 1.00 1.00 H new ATOM 0 HE22 GLN A 29 44.218 -2.926 9.230 1.00 1.00 H new ATOM 416 N GLU A 30 44.630 0.199 2.565 1.00 1.00 N ATOM 417 CA GLU A 30 45.210 -0.031 1.249 1.00 1.00 C ATOM 418 C GLU A 30 45.739 1.281 0.675 1.00 1.00 C ATOM 419 O GLU A 30 46.829 1.316 0.107 1.00 1.00 O ATOM 420 CB GLU A 30 44.148 -0.628 0.321 1.00 1.00 C ATOM 421 CG GLU A 30 44.753 -0.967 -1.048 1.00 1.00 C ATOM 422 CD GLU A 30 45.716 -2.142 -0.924 1.00 1.00 C ATOM 423 OE1 GLU A 30 45.768 -2.737 0.144 1.00 1.00 O ATOM 424 OE2 GLU A 30 46.382 -2.435 -1.904 1.00 1.00 O ATOM 0 H GLU A 30 43.621 0.061 2.619 1.00 1.00 H new ATOM 0 HA GLU A 30 46.041 -0.731 1.336 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.728 -1.527 0.772 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.328 0.079 0.197 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.959 -1.212 -1.754 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.277 -0.099 -1.447 1.00 1.00 H new ATOM 431 N ILE A 31 44.994 2.362 0.851 1.00 1.00 N ATOM 432 CA ILE A 31 45.444 3.660 0.365 1.00 1.00 C ATOM 433 C ILE A 31 46.707 4.081 1.108 1.00 1.00 C ATOM 434 O ILE A 31 47.658 4.560 0.498 1.00 1.00 O ATOM 435 CB ILE A 31 44.346 4.704 0.573 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.173 4.375 -0.357 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.888 6.097 0.240 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.955 5.212 0.041 1.00 1.00 C ATOM 0 H ILE A 31 44.088 2.369 1.320 1.00 1.00 H new ATOM 0 HA ILE A 31 45.665 3.584 -0.700 1.00 1.00 H new ATOM 0 HB ILE A 31 44.015 4.691 1.611 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.447 4.581 -1.392 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.934 3.313 -0.296 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.103 6.838 0.389 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.731 6.325 0.892 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.216 6.121 -0.799 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.121 4.978 -0.620 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.677 4.984 1.070 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.198 6.271 -0.043 1.00 1.00 H new ATOM 450 N TYR A 32 46.721 3.893 2.425 1.00 1.00 N ATOM 451 CA TYR A 32 47.890 4.260 3.217 1.00 1.00 C ATOM 452 C TYR A 32 49.110 3.468 2.779 1.00 1.00 C ATOM 453 O TYR A 32 50.193 4.023 2.592 1.00 1.00 O ATOM 454 CB TYR A 32 47.617 3.997 4.699 1.00 1.00 C ATOM 455 CG TYR A 32 48.860 4.284 5.513 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.202 5.606 5.810 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.668 3.232 5.962 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.356 5.880 6.556 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.822 3.504 6.710 1.00 1.00 C ATOM 460 CZ TYR A 32 51.167 4.828 7.005 1.00 1.00 C ATOM 461 OH TYR A 32 52.306 5.096 7.732 1.00 1.00 O ATOM 0 H TYR A 32 45.949 3.495 2.959 1.00 1.00 H new ATOM 0 HA TYR A 32 48.088 5.321 3.063 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.794 4.624 5.043 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.309 2.961 4.842 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.577 6.416 5.465 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.402 2.211 5.732 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.621 6.902 6.785 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.444 2.693 7.058 1.00 1.00 H new ATOM 0 HH TYR A 32 52.751 4.254 7.965 1.00 1.00 H new ATOM 471 N LEU A 33 48.930 2.166 2.618 1.00 1.00 N ATOM 472 CA LEU A 33 50.031 1.302 2.204 1.00 1.00 C ATOM 473 C LEU A 33 50.532 1.698 0.820 1.00 1.00 C ATOM 474 O LEU A 33 51.740 1.757 0.578 1.00 1.00 O ATOM 475 CB LEU A 33 49.570 -0.157 2.185 1.00 1.00 C ATOM 476 CG LEU A 33 50.723 -1.078 1.747 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.920 -0.944 2.700 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.237 -2.526 1.772 1.00 1.00 C ATOM 0 H LEU A 33 48.042 1.686 2.765 1.00 1.00 H new ATOM 0 HA LEU A 33 50.846 1.416 2.918 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.220 -0.448 3.176 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.727 -0.270 1.503 1.00 1.00 H new ATOM 0 HG LEU A 33 51.037 -0.792 0.743 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.723 -1.604 2.371 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.274 0.087 2.697 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.614 -1.220 3.709 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.047 -3.187 1.463 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.921 -2.786 2.782 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.396 -2.639 1.088 1.00 1.00 H new ATOM 490 N SER A 34 49.592 1.988 -0.074 1.00 1.00 N ATOM 491 CA SER A 34 49.950 2.398 -1.432 1.00 1.00 C ATOM 492 C SER A 34 50.650 3.755 -1.414 1.00 1.00 C ATOM 493 O SER A 34 51.593 3.991 -2.170 1.00 1.00 O ATOM 494 CB SER A 34 48.697 2.491 -2.310 1.00 1.00 C ATOM 495 OG SER A 34 47.790 3.432 -1.745 1.00 1.00 O ATOM 0 H SER A 34 48.590 1.948 0.111 1.00 1.00 H new ATOM 0 HA SER A 34 50.626 1.649 -1.843 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.970 2.795 -3.321 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.221 1.513 -2.388 1.00 1.00 H new ATOM 0 HG SER A 34 48.075 3.655 -0.834 1.00 1.00 H new ATOM 501 N GLY A 35 50.191 4.647 -0.548 1.00 1.00 N ATOM 502 CA GLY A 35 50.789 5.979 -0.453 1.00 1.00 C ATOM 503 C GLY A 35 52.236 5.894 0.031 1.00 1.00 C ATOM 504 O GLY A 35 53.108 6.622 -0.455 1.00 1.00 O ATOM 0 H GLY A 35 49.416 4.480 0.094 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.755 6.467 -1.427 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.207 6.595 0.233 1.00 1.00 H new ATOM 508 N LEU A 36 52.501 5.018 0.993 1.00 1.00 N ATOM 509 CA LEU A 36 53.853 4.875 1.527 1.00 1.00 C ATOM 510 C LEU A 36 54.826 4.436 0.432 1.00 1.00 C ATOM 511 O LEU A 36 55.951 4.931 0.365 1.00 1.00 O ATOM 512 CB LEU A 36 53.869 3.852 2.666 1.00 1.00 C ATOM 513 CG LEU A 36 55.295 3.704 3.234 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.795 5.051 3.771 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.284 2.675 4.372 1.00 1.00 C ATOM 0 H LEU A 36 51.807 4.402 1.416 1.00 1.00 H new ATOM 0 HA LEU A 36 54.169 5.846 1.909 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.187 4.167 3.456 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.513 2.888 2.303 1.00 1.00 H new ATOM 0 HG LEU A 36 55.961 3.370 2.438 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.803 4.933 4.169 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.808 5.783 2.963 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.130 5.396 4.563 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.291 2.568 4.776 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.611 3.012 5.160 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.942 1.713 3.990 1.00 1.00 H new ATOM 527 N ARG A 37 54.411 3.498 -0.410 1.00 1.00 N ATOM 528 CA ARG A 37 55.302 3.024 -1.476 1.00 1.00 C ATOM 529 C ARG A 37 55.617 4.170 -2.437 1.00 1.00 C ATOM 530 O ARG A 37 56.765 4.340 -2.864 1.00 1.00 O ATOM 531 CB ARG A 37 54.640 1.876 -2.241 1.00 1.00 C ATOM 532 CG ARG A 37 54.597 0.640 -1.344 1.00 1.00 C ATOM 533 CD ARG A 37 53.889 -0.492 -2.083 1.00 1.00 C ATOM 534 NE ARG A 37 52.475 -0.170 -2.247 1.00 1.00 N ATOM 535 CZ ARG A 37 51.651 -1.006 -2.870 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.103 -2.135 -3.338 1.00 1.00 N ATOM 537 NH2 ARG A 37 50.393 -0.697 -3.014 1.00 1.00 N ATOM 0 H ARG A 37 53.491 3.057 -0.384 1.00 1.00 H new ATOM 0 HA ARG A 37 56.229 2.665 -1.028 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.631 2.157 -2.543 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.197 1.660 -3.153 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.608 0.337 -1.073 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.073 0.868 -0.416 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.351 -0.647 -3.058 1.00 1.00 H new ATOM 0 HD3 ARG A 37 53.997 -1.424 -1.528 1.00 1.00 H new ATOM 0 HE ARG A 37 52.114 0.710 -1.878 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.088 -2.376 -3.226 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.472 -2.778 -3.816 1.00 1.00 H new ATOM 0 HH21 ARG A 37 50.040 0.187 -2.648 1.00 1.00 H new ATOM 0 HH22 ARG A 37 49.762 -1.340 -3.492 1.00 1.00 H new ATOM 551 N SER A 38 54.603 4.977 -2.740 1.00 1.00 N ATOM 552 CA SER A 38 54.778 6.148 -3.616 1.00 1.00 C ATOM 553 C SER A 38 55.572 7.237 -2.888 1.00 1.00 C ATOM 554 O SER A 38 56.304 8.045 -3.492 1.00 1.00 O ATOM 555 CB SER A 38 53.421 6.712 -4.052 1.00 1.00 C ATOM 556 OG SER A 38 52.671 7.050 -2.894 1.00 1.00 O ATOM 0 H SER A 38 53.651 4.848 -2.396 1.00 1.00 H new ATOM 0 HA SER A 38 55.326 5.828 -4.502 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.562 7.592 -4.680 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.882 5.977 -4.650 1.00 1.00 H new ATOM 0 HG SER A 38 53.087 6.644 -2.105 1.00 1.00 H new ATOM 562 N TRP A 39 55.379 7.273 -1.584 1.00 1.00 N ATOM 563 CA TRP A 39 56.039 8.280 -0.747 1.00 1.00 C ATOM 564 C TRP A 39 57.551 8.149 -0.825 1.00 1.00 C ATOM 565 O TRP A 39 58.256 9.150 -0.830 1.00 1.00 O ATOM 566 CB TRP A 39 55.591 8.160 0.696 1.00 1.00 C ATOM 567 CG TRP A 39 56.200 9.256 1.509 1.00 1.00 C ATOM 568 CD1 TRP A 39 57.191 9.097 2.415 1.00 1.00 C ATOM 569 CD2 TRP A 39 55.865 10.679 1.511 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.481 10.328 2.977 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.692 11.331 2.456 1.00 1.00 C ATOM 572 CE3 TRP A 39 54.933 11.462 0.799 1.00 1.00 C ATOM 573 CZ2 TRP A 39 56.600 12.707 2.690 1.00 1.00 C ATOM 574 CZ3 TRP A 39 54.842 12.847 1.035 1.00 1.00 C ATOM 575 CH2 TRP A 39 55.671 13.468 1.978 1.00 1.00 C ATOM 0 H TRP A 39 54.777 6.626 -1.075 1.00 1.00 H new ATOM 0 HA TRP A 39 55.752 9.261 -1.127 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.504 8.213 0.754 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.885 7.190 1.098 1.00 1.00 H new ATOM 0 HD1 TRP A 39 57.676 8.164 2.660 1.00 1.00 H new ATOM 0 HE1 TRP A 39 58.194 10.475 3.692 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.286 10.997 0.070 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.244 13.178 3.418 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 54.125 13.437 0.483 1.00 1.00 H new ATOM 0 HH2 TRP A 39 55.592 14.531 2.153 1.00 1.00 H new ATOM 586 N LYS A 40 58.044 6.916 -0.894 1.00 1.00 N ATOM 587 CA LYS A 40 59.480 6.688 -0.959 1.00 1.00 C ATOM 588 C LYS A 40 60.068 7.384 -2.185 1.00 1.00 C ATOM 589 O LYS A 40 61.169 7.929 -2.101 1.00 1.00 O ATOM 590 CB LYS A 40 59.762 5.192 -1.041 1.00 1.00 C ATOM 591 CG LYS A 40 59.368 4.536 0.282 1.00 1.00 C ATOM 592 CD LYS A 40 59.621 3.034 0.190 1.00 1.00 C ATOM 593 CE LYS A 40 59.262 2.366 1.513 1.00 1.00 C ATOM 594 NZ LYS A 40 59.513 0.906 1.400 1.00 1.00 N ATOM 0 H LYS A 40 57.476 6.069 -0.906 1.00 1.00 H new ATOM 0 HA LYS A 40 59.942 7.097 -0.060 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.200 4.748 -1.863 1.00 1.00 H new ATOM 0 HB3 LYS A 40 60.818 5.019 -1.247 1.00 1.00 H new ATOM 0 HG2 LYS A 40 59.945 4.965 1.101 1.00 1.00 H new ATOM 0 HG3 LYS A 40 58.317 4.728 0.498 1.00 1.00 H new ATOM 0 HD2 LYS A 40 59.027 2.605 -0.617 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.668 2.847 -0.050 1.00 1.00 H new ATOM 0 HE2 LYS A 40 59.857 2.789 2.322 1.00 1.00 H new ATOM 0 HE3 LYS A 40 58.216 2.551 1.757 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 59.271 0.442 2.298 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 58.927 0.511 0.637 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 60.517 0.742 1.185 1.00 1.00 H new ATOM 608 N ARG A 41 59.373 7.396 -3.310 1.00 1.00 N ATOM 609 CA ARG A 41 59.941 8.078 -4.467 1.00 1.00 C ATOM 610 C ARG A 41 60.074 9.575 -4.164 1.00 1.00 C ATOM 611 O ARG A 41 61.104 10.207 -4.402 1.00 1.00 O ATOM 612 CB ARG A 41 59.043 7.858 -5.690 1.00 1.00 C ATOM 613 CG ARG A 41 59.691 8.493 -6.929 1.00 1.00 C ATOM 614 CD ARG A 41 58.772 8.337 -8.149 1.00 1.00 C ATOM 615 NE ARG A 41 58.630 6.931 -8.514 1.00 1.00 N ATOM 616 CZ ARG A 41 59.534 6.317 -9.275 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.572 6.979 -9.731 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.372 5.054 -9.573 1.00 1.00 N ATOM 0 H ARG A 41 58.459 6.965 -3.449 1.00 1.00 H new ATOM 0 HA ARG A 41 60.929 7.672 -4.682 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.890 6.791 -5.854 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.061 8.297 -5.516 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.886 9.549 -6.745 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.653 8.021 -7.127 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.792 8.761 -7.929 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.179 8.897 -8.991 1.00 1.00 H new ATOM 0 HE ARG A 41 57.821 6.408 -8.179 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.688 7.966 -9.503 1.00 1.00 H new ATOM 0 HH12 ARG A 41 61.263 6.506 -10.314 1.00 1.00 H new ATOM 0 HH21 ARG A 41 58.559 4.548 -9.223 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.059 4.575 -10.155 1.00 1.00 H new ATOM 632 N HIS A 42 58.991 10.094 -3.590 1.00 1.00 N ATOM 633 CA HIS A 42 58.903 11.508 -3.192 1.00 1.00 C ATOM 634 C HIS A 42 59.831 11.808 -2.012 1.00 1.00 C ATOM 635 O HIS A 42 60.368 12.908 -1.891 1.00 1.00 O ATOM 636 CB HIS A 42 57.465 11.859 -2.808 1.00 1.00 C ATOM 637 CG HIS A 42 56.609 11.890 -4.054 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.090 10.738 -4.630 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.185 12.929 -4.851 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.394 11.111 -5.724 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.423 12.435 -5.903 1.00 1.00 N ATOM 0 H HIS A 42 58.150 9.554 -3.386 1.00 1.00 H new ATOM 0 HA HIS A 42 59.214 12.114 -4.043 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.075 11.125 -2.103 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.436 12.827 -2.308 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.212 9.785 -4.289 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.411 13.972 -4.684 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.876 10.423 -6.376 1.00 1.00 H new ATOM 649 N LEU A 43 59.997 10.818 -1.145 1.00 1.00 N ATOM 650 CA LEU A 43 60.844 10.923 0.047 1.00 1.00 C ATOM 651 C LEU A 43 62.314 10.688 -0.295 1.00 1.00 C ATOM 652 O LEU A 43 63.187 10.815 0.565 1.00 1.00 O ATOM 653 CB LEU A 43 60.390 9.916 1.110 1.00 1.00 C ATOM 654 CG LEU A 43 60.862 10.351 2.511 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.145 11.632 2.953 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.555 9.234 3.513 1.00 1.00 C ATOM 0 H LEU A 43 59.545 9.909 -1.246 1.00 1.00 H new ATOM 0 HA LEU A 43 60.743 11.934 0.441 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.303 9.832 1.097 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.789 8.929 0.877 1.00 1.00 H new ATOM 0 HG LEU A 43 61.934 10.545 2.474 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.494 11.920 3.945 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.361 12.432 2.245 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.070 11.455 2.984 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.887 9.535 4.507 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.482 9.046 3.530 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.078 8.325 3.216 1.00 1.00 H new ATOM 668 N SER A 44 62.589 10.278 -1.528 1.00 1.00 N ATOM 669 CA SER A 44 63.952 9.955 -1.936 1.00 1.00 C ATOM 670 C SER A 44 64.944 11.065 -1.591 1.00 1.00 C ATOM 671 O SER A 44 66.043 10.771 -1.128 1.00 1.00 O ATOM 672 CB SER A 44 63.994 9.689 -3.448 1.00 1.00 C ATOM 673 OG SER A 44 63.561 10.853 -4.147 1.00 1.00 O ATOM 0 H SER A 44 61.889 10.162 -2.261 1.00 1.00 H new ATOM 0 HA SER A 44 64.249 9.063 -1.384 1.00 1.00 H new ATOM 0 HB2 SER A 44 65.006 9.424 -3.753 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.354 8.843 -3.697 1.00 1.00 H new ATOM 0 HG SER A 44 62.682 10.686 -4.547 1.00 1.00 H new ATOM 679 N ARG A 45 64.606 12.327 -1.834 1.00 1.00 N ATOM 680 CA ARG A 45 65.565 13.397 -1.552 1.00 1.00 C ATOM 681 C ARG A 45 65.945 13.423 -0.078 1.00 1.00 C ATOM 682 O ARG A 45 67.126 13.461 0.266 1.00 1.00 O ATOM 683 CB ARG A 45 64.964 14.744 -1.947 1.00 1.00 C ATOM 684 CG ARG A 45 64.897 14.836 -3.471 1.00 1.00 C ATOM 685 CD ARG A 45 64.274 16.173 -3.868 1.00 1.00 C ATOM 686 NE ARG A 45 62.879 16.226 -3.435 1.00 1.00 N ATOM 687 CZ ARG A 45 61.909 15.700 -4.172 1.00 1.00 C ATOM 688 NH1 ARG A 45 62.190 15.104 -5.297 1.00 1.00 N ATOM 689 NH2 ARG A 45 60.668 15.770 -3.768 1.00 1.00 N ATOM 0 H ARG A 45 63.709 12.631 -2.212 1.00 1.00 H new ATOM 0 HA ARG A 45 66.466 13.207 -2.135 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.967 14.850 -1.520 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.570 15.557 -1.548 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.896 14.747 -3.897 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.305 14.013 -3.871 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.834 16.992 -3.417 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.333 16.304 -4.949 1.00 1.00 H new ATOM 0 HE ARG A 45 62.647 16.676 -2.550 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.158 15.041 -5.613 1.00 1.00 H new ATOM 0 HH12 ARG A 45 61.442 14.701 -5.861 1.00 1.00 H new ATOM 0 HH21 ARG A 45 60.444 16.229 -2.885 1.00 1.00 H new ATOM 0 HH22 ARG A 45 59.923 15.365 -4.335 1.00 1.00 H new ATOM 703 N PHE A 46 64.944 13.404 0.791 1.00 1.00 N ATOM 704 CA PHE A 46 65.186 13.418 2.225 1.00 1.00 C ATOM 705 C PHE A 46 65.864 12.128 2.674 1.00 1.00 C ATOM 706 O PHE A 46 66.761 12.144 3.513 1.00 1.00 O ATOM 707 CB PHE A 46 63.865 13.583 2.979 1.00 1.00 C ATOM 708 CG PHE A 46 63.311 14.970 2.735 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.740 16.049 3.521 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.374 15.179 1.715 1.00 1.00 C ATOM 711 CE1 PHE A 46 63.234 17.332 3.290 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.865 16.465 1.485 1.00 1.00 C ATOM 713 CZ PHE A 46 62.295 17.540 2.272 1.00 1.00 C ATOM 0 H PHE A 46 63.959 13.379 0.528 1.00 1.00 H new ATOM 0 HA PHE A 46 65.844 14.258 2.448 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.149 12.831 2.647 1.00 1.00 H new ATOM 0 HB3 PHE A 46 64.022 13.426 4.046 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.463 15.889 4.307 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.044 14.350 1.106 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.567 18.162 3.896 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.141 16.626 0.700 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.902 18.530 2.094 1.00 1.00 H new ATOM 723 N TRP A 47 65.416 11.017 2.104 1.00 1.00 N ATOM 724 CA TRP A 47 65.963 9.705 2.439 1.00 1.00 C ATOM 725 C TRP A 47 67.448 9.602 2.090 1.00 1.00 C ATOM 726 O TRP A 47 68.248 9.051 2.854 1.00 1.00 O ATOM 727 CB TRP A 47 65.191 8.617 1.693 1.00 1.00 C ATOM 728 CG TRP A 47 65.693 7.274 2.114 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.441 6.445 1.351 1.00 1.00 C ATOM 730 CD2 TRP A 47 65.502 6.596 3.386 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.720 5.301 2.075 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.162 5.347 3.335 1.00 1.00 C ATOM 733 CE3 TRP A 47 64.826 6.942 4.567 1.00 1.00 C ATOM 734 CZ2 TRP A 47 66.152 4.474 4.419 1.00 1.00 C ATOM 735 CZ3 TRP A 47 64.815 6.065 5.660 1.00 1.00 C ATOM 736 CH2 TRP A 47 65.475 4.835 5.586 1.00 1.00 C ATOM 0 H TRP A 47 64.673 10.997 1.405 1.00 1.00 H new ATOM 0 HA TRP A 47 65.859 9.569 3.515 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.125 8.702 1.905 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.313 8.742 0.617 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.767 6.644 0.341 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.271 4.519 1.721 1.00 1.00 H new ATOM 0 HE3 TRP A 47 64.312 7.889 4.633 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 66.664 3.525 4.358 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 64.294 6.341 6.565 1.00 1.00 H new ATOM 0 HH2 TRP A 47 65.461 4.163 6.432 1.00 1.00 H new ATOM 747 N ASN A 48 67.808 10.134 0.926 1.00 1.00 N ATOM 748 CA ASN A 48 69.196 10.101 0.477 1.00 1.00 C ATOM 749 C ASN A 48 70.087 10.895 1.429 1.00 1.00 C ATOM 750 O ASN A 48 71.201 10.474 1.751 1.00 1.00 O ATOM 751 CB ASN A 48 69.297 10.700 -0.927 1.00 1.00 C ATOM 752 CG ASN A 48 68.670 9.761 -1.956 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.295 10.201 -3.038 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.542 8.487 -1.688 1.00 1.00 N ATOM 0 H ASN A 48 67.163 10.590 0.281 1.00 1.00 H new ATOM 0 HA ASN A 48 69.531 9.064 0.462 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.793 11.666 -0.954 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.343 10.878 -1.178 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.130 7.859 -2.379 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.854 8.121 -0.788 1.00 1.00 H new