USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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 Set 1.1: A 38 SER OG : rot 180:sc= -0.031 USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.0696 X(o=-0.1,f=-0.012) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -10:sc= 0.384 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -77:sc= -0.0229 USER MOD Single : A 48 ASN : amide:sc=-0.00215 K(o=-0.0022,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.019 -0.819 4.532 1.00 1.00 N ATOM 351 CA PRO A 26 39.605 -1.377 3.277 1.00 1.00 C ATOM 352 C PRO A 26 40.141 -0.282 2.354 1.00 1.00 C ATOM 353 O PRO A 26 41.224 -0.415 1.787 1.00 1.00 O ATOM 354 CB PRO A 26 38.440 -2.129 2.628 1.00 1.00 C ATOM 355 CG PRO A 26 37.502 -2.441 3.743 1.00 1.00 C ATOM 356 CD PRO A 26 37.653 -1.313 4.764 1.00 1.00 C ATOM 0 HA PRO A 26 40.464 -2.017 3.477 1.00 1.00 H new ATOM 0 HB2 PRO A 26 37.955 -1.520 1.865 1.00 1.00 H new ATOM 0 HB3 PRO A 26 38.784 -3.039 2.137 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.476 -2.502 3.381 1.00 1.00 H new ATOM 0 HG3 PRO A 26 37.740 -3.405 4.192 1.00 1.00 H new ATOM 0 HD2 PRO A 26 36.911 -0.529 4.609 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.525 -1.675 5.784 1.00 1.00 H new ATOM 364 N VAL A 27 39.400 0.816 2.244 1.00 1.00 N ATOM 365 CA VAL A 27 39.838 1.943 1.426 1.00 1.00 C ATOM 366 C VAL A 27 41.074 2.579 2.054 1.00 1.00 C ATOM 367 O VAL A 27 42.030 2.928 1.364 1.00 1.00 O ATOM 368 CB VAL A 27 38.721 2.980 1.326 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.241 4.232 0.618 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.559 2.395 0.525 1.00 1.00 C ATOM 0 H VAL A 27 38.501 0.950 2.706 1.00 1.00 H new ATOM 0 HA VAL A 27 40.082 1.586 0.426 1.00 1.00 H new ATOM 0 HB VAL A 27 38.383 3.244 2.328 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.441 4.969 0.549 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.073 4.651 1.184 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.580 3.969 -0.384 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.760 3.133 0.452 1.00 1.00 H new ATOM 0 HG22 VAL A 27 37.903 2.132 -0.475 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.184 1.503 1.026 1.00 1.00 H new ATOM 380 N LEU A 28 41.033 2.734 3.370 1.00 1.00 N ATOM 381 CA LEU A 28 42.151 3.340 4.083 1.00 1.00 C ATOM 382 C LEU A 28 43.411 2.491 3.933 1.00 1.00 C ATOM 383 O LEU A 28 44.504 3.024 3.739 1.00 1.00 O ATOM 384 CB LEU A 28 41.808 3.497 5.566 1.00 1.00 C ATOM 385 CG LEU A 28 40.723 4.571 5.740 1.00 1.00 C ATOM 386 CD1 LEU A 28 40.233 4.556 7.187 1.00 1.00 C ATOM 387 CD2 LEU A 28 41.282 5.963 5.407 1.00 1.00 C ATOM 0 H LEU A 28 40.250 2.453 3.960 1.00 1.00 H new ATOM 0 HA LEU A 28 42.338 4.323 3.651 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.460 2.547 5.970 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.700 3.774 6.127 1.00 1.00 H new ATOM 0 HG LEU A 28 39.899 4.354 5.061 1.00 1.00 H new ATOM 0 HD11 LEU A 28 39.463 5.316 7.318 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.819 3.575 7.421 1.00 1.00 H new ATOM 0 HD13 LEU A 28 41.068 4.766 7.856 1.00 1.00 H new ATOM 0 HD21 LEU A 28 40.499 6.710 5.536 1.00 1.00 H new ATOM 0 HD22 LEU A 28 42.114 6.190 6.074 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.631 5.978 4.374 1.00 1.00 H new ATOM 399 N GLN A 29 43.255 1.176 4.024 1.00 1.00 N ATOM 400 CA GLN A 29 44.399 0.276 3.901 1.00 1.00 C ATOM 401 C GLN A 29 45.033 0.378 2.515 1.00 1.00 C ATOM 402 O GLN A 29 46.258 0.376 2.391 1.00 1.00 O ATOM 403 CB GLN A 29 43.965 -1.171 4.164 1.00 1.00 C ATOM 404 CG GLN A 29 43.588 -1.331 5.643 1.00 1.00 C ATOM 405 CD GLN A 29 43.082 -2.745 5.921 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.082 -3.594 5.029 1.00 1.00 O ATOM 407 NE2 GLN A 29 42.659 -3.053 7.119 1.00 1.00 N ATOM 0 H GLN A 29 42.360 0.712 4.180 1.00 1.00 H new ATOM 0 HA GLN A 29 45.140 0.573 4.643 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.115 -1.428 3.531 1.00 1.00 H new ATOM 0 HB3 GLN A 29 44.773 -1.857 3.907 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.455 -1.120 6.269 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.819 -0.605 5.908 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.660 -2.349 7.857 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.328 -3.998 7.316 1.00 1.00 H new ATOM 416 N GLU A 30 44.211 0.482 1.476 1.00 1.00 N ATOM 417 CA GLU A 30 44.744 0.596 0.121 1.00 1.00 C ATOM 418 C GLU A 30 45.487 1.916 -0.044 1.00 1.00 C ATOM 419 O GLU A 30 46.547 1.957 -0.671 1.00 1.00 O ATOM 420 CB GLU A 30 43.612 0.517 -0.902 1.00 1.00 C ATOM 421 CG GLU A 30 43.021 -0.893 -0.905 1.00 1.00 C ATOM 422 CD GLU A 30 41.834 -0.958 -1.861 1.00 1.00 C ATOM 423 OE1 GLU A 30 41.552 0.047 -2.491 1.00 1.00 O ATOM 424 OE2 GLU A 30 41.221 -2.010 -1.947 1.00 1.00 O ATOM 0 H GLU A 30 43.193 0.490 1.541 1.00 1.00 H new ATOM 0 HA GLU A 30 45.436 -0.229 -0.047 1.00 1.00 H new ATOM 0 HB2 GLU A 30 42.838 1.246 -0.660 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.987 0.767 -1.894 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.781 -1.614 -1.206 1.00 1.00 H new ATOM 0 HG3 GLU A 30 42.703 -1.165 0.101 1.00 1.00 H new ATOM 431 N ILE A 31 44.953 2.985 0.533 1.00 1.00 N ATOM 432 CA ILE A 31 45.610 4.285 0.454 1.00 1.00 C ATOM 433 C ILE A 31 46.954 4.234 1.178 1.00 1.00 C ATOM 434 O ILE A 31 47.958 4.741 0.679 1.00 1.00 O ATOM 435 CB ILE A 31 44.730 5.362 1.089 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.474 5.576 0.236 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.517 6.671 1.187 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.474 6.447 1.006 1.00 1.00 C ATOM 0 H ILE A 31 44.077 2.980 1.055 1.00 1.00 H new ATOM 0 HA ILE A 31 45.773 4.530 -0.596 1.00 1.00 H new ATOM 0 HB ILE A 31 44.432 5.042 2.088 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.739 6.055 -0.707 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.021 4.616 -0.011 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.890 7.439 1.640 1.00 1.00 H new ATOM 0 HG22 ILE A 31 46.404 6.517 1.802 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.818 6.990 0.189 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.581 6.599 0.399 1.00 1.00 H new ATOM 0 HD12 ILE A 31 42.200 5.950 1.937 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.929 7.412 1.230 1.00 1.00 H new ATOM 450 N TYR A 32 46.962 3.628 2.362 1.00 1.00 N ATOM 451 CA TYR A 32 48.193 3.520 3.143 1.00 1.00 C ATOM 452 C TYR A 32 49.252 2.734 2.383 1.00 1.00 C ATOM 453 O TYR A 32 50.404 3.158 2.299 1.00 1.00 O ATOM 454 CB TYR A 32 47.906 2.817 4.468 1.00 1.00 C ATOM 455 CG TYR A 32 49.201 2.625 5.219 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.792 3.699 5.897 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.815 1.367 5.230 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.999 3.512 6.585 1.00 1.00 C ATOM 459 CE2 TYR A 32 51.019 1.179 5.918 1.00 1.00 C ATOM 460 CZ TYR A 32 51.613 2.250 6.597 1.00 1.00 C ATOM 461 OH TYR A 32 52.800 2.063 7.276 1.00 1.00 O ATOM 0 H TYR A 32 46.141 3.208 2.799 1.00 1.00 H new ATOM 0 HA TYR A 32 48.566 4.527 3.328 1.00 1.00 H new ATOM 0 HB2 TYR A 32 47.211 3.408 5.064 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.431 1.853 4.286 1.00 1.00 H new ATOM 0 HD1 TYR A 32 49.318 4.670 5.890 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.359 0.540 4.706 1.00 1.00 H new ATOM 0 HE1 TYR A 32 51.457 4.340 7.106 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.490 0.207 5.925 1.00 1.00 H new ATOM 0 HH TYR A 32 53.087 1.130 7.183 1.00 1.00 H new ATOM 471 N LEU A 33 48.860 1.588 1.840 1.00 1.00 N ATOM 472 CA LEU A 33 49.794 0.746 1.096 1.00 1.00 C ATOM 473 C LEU A 33 50.308 1.468 -0.141 1.00 1.00 C ATOM 474 O LEU A 33 51.494 1.399 -0.466 1.00 1.00 O ATOM 475 CB LEU A 33 49.106 -0.551 0.661 1.00 1.00 C ATOM 476 CG LEU A 33 48.801 -1.419 1.889 1.00 1.00 C ATOM 477 CD1 LEU A 33 47.903 -2.589 1.482 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.097 -1.969 2.500 1.00 1.00 C ATOM 0 H LEU A 33 47.910 1.221 1.899 1.00 1.00 H new ATOM 0 HA LEU A 33 50.633 0.518 1.753 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.183 -0.322 0.129 1.00 1.00 H new ATOM 0 HB3 LEU A 33 49.746 -1.098 -0.031 1.00 1.00 H new ATOM 0 HG LEU A 33 48.295 -0.801 2.630 1.00 1.00 H new ATOM 0 HD11 LEU A 33 47.688 -3.204 2.356 1.00 1.00 H new ATOM 0 HD12 LEU A 33 46.970 -2.205 1.070 1.00 1.00 H new ATOM 0 HD13 LEU A 33 48.411 -3.193 0.730 1.00 1.00 H new ATOM 0 HD21 LEU A 33 49.858 -2.582 3.369 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.619 -2.576 1.760 1.00 1.00 H new ATOM 0 HD23 LEU A 33 50.736 -1.140 2.805 1.00 1.00 H new ATOM 490 N SER A 34 49.402 2.154 -0.832 1.00 1.00 N ATOM 491 CA SER A 34 49.774 2.880 -2.041 1.00 1.00 C ATOM 492 C SER A 34 50.664 4.073 -1.716 1.00 1.00 C ATOM 493 O SER A 34 51.598 4.379 -2.457 1.00 1.00 O ATOM 494 CB SER A 34 48.520 3.355 -2.774 1.00 1.00 C ATOM 495 OG SER A 34 47.755 4.184 -1.910 1.00 1.00 O ATOM 0 H SER A 34 48.416 2.222 -0.579 1.00 1.00 H new ATOM 0 HA SER A 34 50.334 2.200 -2.683 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.797 3.905 -3.673 1.00 1.00 H new ATOM 0 HB3 SER A 34 47.926 2.499 -3.095 1.00 1.00 H new ATOM 0 HG SER A 34 48.118 4.132 -1.001 1.00 1.00 H new ATOM 501 N GLY A 35 50.378 4.742 -0.606 1.00 1.00 N ATOM 502 CA GLY A 35 51.170 5.894 -0.206 1.00 1.00 C ATOM 503 C GLY A 35 52.587 5.489 0.192 1.00 1.00 C ATOM 504 O GLY A 35 53.548 6.166 -0.162 1.00 1.00 O ATOM 0 H GLY A 35 49.612 4.509 0.026 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.212 6.610 -1.027 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.686 6.397 0.631 1.00 1.00 H new ATOM 508 N LEU A 36 52.728 4.392 0.925 1.00 1.00 N ATOM 509 CA LEU A 36 54.048 3.945 1.358 1.00 1.00 C ATOM 510 C LEU A 36 54.930 3.632 0.151 1.00 1.00 C ATOM 511 O LEU A 36 56.109 3.991 0.134 1.00 1.00 O ATOM 512 CB LEU A 36 53.907 2.702 2.253 1.00 1.00 C ATOM 513 CG LEU A 36 55.286 2.188 2.697 1.00 1.00 C ATOM 514 CD1 LEU A 36 56.040 3.294 3.440 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.098 0.989 3.632 1.00 1.00 C ATOM 0 H LEU A 36 51.955 3.800 1.230 1.00 1.00 H new ATOM 0 HA LEU A 36 54.521 4.744 1.929 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.306 2.946 3.129 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.379 1.917 1.712 1.00 1.00 H new ATOM 0 HG LEU A 36 55.860 1.890 1.819 1.00 1.00 H new ATOM 0 HD11 LEU A 36 57.016 2.923 3.752 1.00 1.00 H new ATOM 0 HD12 LEU A 36 56.172 4.151 2.780 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.470 3.597 4.318 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.073 0.620 3.951 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.523 1.296 4.506 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.564 0.197 3.106 1.00 1.00 H new ATOM 527 N ARG A 37 54.369 2.977 -0.860 1.00 1.00 N ATOM 528 CA ARG A 37 55.148 2.647 -2.048 1.00 1.00 C ATOM 529 C ARG A 37 55.595 3.917 -2.775 1.00 1.00 C ATOM 530 O ARG A 37 56.738 4.027 -3.217 1.00 1.00 O ATOM 531 CB ARG A 37 54.305 1.783 -2.990 1.00 1.00 C ATOM 532 CG ARG A 37 54.132 0.396 -2.370 1.00 1.00 C ATOM 533 CD ARG A 37 53.237 -0.456 -3.266 1.00 1.00 C ATOM 534 NE ARG A 37 51.879 0.069 -3.252 1.00 1.00 N ATOM 535 CZ ARG A 37 50.934 -0.479 -3.998 1.00 1.00 C ATOM 536 NH1 ARG A 37 51.226 -1.493 -4.762 1.00 1.00 N ATOM 537 NH2 ARG A 37 49.719 -0.011 -3.964 1.00 1.00 N ATOM 0 H ARG A 37 53.397 2.669 -0.882 1.00 1.00 H new ATOM 0 HA ARG A 37 56.036 2.096 -1.739 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.332 2.246 -3.156 1.00 1.00 H new ATOM 0 HB3 ARG A 37 54.790 1.703 -3.963 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.104 -0.083 -2.248 1.00 1.00 H new ATOM 0 HG3 ARG A 37 53.692 0.483 -1.376 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.625 -0.459 -4.285 1.00 1.00 H new ATOM 0 HD3 ARG A 37 53.240 -1.490 -2.921 1.00 1.00 H new ATOM 0 HE ARG A 37 51.654 0.869 -2.660 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.178 -1.859 -4.782 1.00 1.00 H new ATOM 0 HH12 ARG A 37 50.503 -1.921 -5.340 1.00 1.00 H new ATOM 0 HH21 ARG A 37 49.494 0.780 -3.361 1.00 1.00 H new ATOM 0 HH22 ARG A 37 48.993 -0.436 -4.540 1.00 1.00 H new ATOM 551 N SER A 38 54.686 4.882 -2.871 1.00 1.00 N ATOM 552 CA SER A 38 54.979 6.162 -3.514 1.00 1.00 C ATOM 553 C SER A 38 55.891 7.034 -2.653 1.00 1.00 C ATOM 554 O SER A 38 56.731 7.774 -3.166 1.00 1.00 O ATOM 555 CB SER A 38 53.679 6.916 -3.774 1.00 1.00 C ATOM 556 OG SER A 38 53.972 8.134 -4.444 1.00 1.00 O ATOM 0 H SER A 38 53.735 4.803 -2.510 1.00 1.00 H new ATOM 0 HA SER A 38 55.492 5.948 -4.452 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.006 6.307 -4.378 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.167 7.118 -2.833 1.00 1.00 H new ATOM 0 HG SER A 38 53.139 8.622 -4.615 1.00 1.00 H new ATOM 562 N TRP A 39 55.692 6.970 -1.345 1.00 1.00 N ATOM 563 CA TRP A 39 56.468 7.790 -0.425 1.00 1.00 C ATOM 564 C TRP A 39 57.970 7.520 -0.512 1.00 1.00 C ATOM 565 O TRP A 39 58.760 8.451 -0.399 1.00 1.00 O ATOM 566 CB TRP A 39 55.998 7.550 1.011 1.00 1.00 C ATOM 567 CG TRP A 39 54.634 8.145 1.236 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.831 8.701 0.286 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.912 8.271 2.497 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.670 9.149 0.890 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.674 8.910 2.250 1.00 1.00 C ATOM 572 CE3 TRP A 39 54.210 7.894 3.821 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.764 9.166 3.278 1.00 1.00 C ATOM 574 CZ3 TRP A 39 53.297 8.152 4.857 1.00 1.00 C ATOM 575 CH2 TRP A 39 52.077 8.789 4.586 1.00 1.00 C ATOM 0 H TRP A 39 55.005 6.363 -0.898 1.00 1.00 H new ATOM 0 HA TRP A 39 56.303 8.828 -0.714 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.970 6.480 1.215 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.710 7.989 1.709 1.00 1.00 H new ATOM 0 HD1 TRP A 39 54.063 8.779 -0.766 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.904 9.601 0.391 1.00 1.00 H new ATOM 0 HE3 TRP A 39 55.147 7.403 4.041 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.824 9.652 3.063 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.536 7.858 5.868 1.00 1.00 H new ATOM 0 HH2 TRP A 39 51.381 8.988 5.387 1.00 1.00 H new ATOM 586 N LYS A 40 58.383 6.272 -0.700 1.00 1.00 N ATOM 587 CA LYS A 40 59.817 5.988 -0.763 1.00 1.00 C ATOM 588 C LYS A 40 60.464 6.762 -1.912 1.00 1.00 C ATOM 589 O LYS A 40 61.541 7.336 -1.755 1.00 1.00 O ATOM 590 CB LYS A 40 60.050 4.490 -0.970 1.00 1.00 C ATOM 591 CG LYS A 40 61.549 4.195 -0.879 1.00 1.00 C ATOM 592 CD LYS A 40 61.792 2.690 -1.027 1.00 1.00 C ATOM 593 CE LYS A 40 63.292 2.401 -0.918 1.00 1.00 C ATOM 594 NZ LYS A 40 63.534 0.936 -1.056 1.00 1.00 N ATOM 0 H LYS A 40 57.771 5.463 -0.809 1.00 1.00 H new ATOM 0 HA LYS A 40 60.269 6.299 0.179 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.509 3.918 -0.216 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.665 4.181 -1.942 1.00 1.00 H new ATOM 0 HG2 LYS A 40 62.084 4.737 -1.659 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.940 4.543 0.077 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.249 2.146 -0.254 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.413 2.343 -1.988 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.834 2.943 -1.693 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.671 2.753 0.041 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.553 0.744 -0.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.030 0.428 -0.301 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.188 0.613 -1.982 1.00 1.00 H new ATOM 608 N ARG A 41 59.813 6.763 -3.065 1.00 1.00 N ATOM 609 CA ARG A 41 60.360 7.459 -4.226 1.00 1.00 C ATOM 610 C ARG A 41 60.450 8.973 -4.010 1.00 1.00 C ATOM 611 O ARG A 41 61.431 9.613 -4.392 1.00 1.00 O ATOM 612 CB ARG A 41 59.474 7.177 -5.437 1.00 1.00 C ATOM 613 CG ARG A 41 59.661 5.718 -5.863 1.00 1.00 C ATOM 614 CD ARG A 41 58.759 5.413 -7.059 1.00 1.00 C ATOM 615 NE ARG A 41 58.905 4.013 -7.468 1.00 1.00 N ATOM 616 CZ ARG A 41 59.814 3.636 -8.371 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.599 4.522 -8.922 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.914 2.376 -8.714 1.00 1.00 N ATOM 0 H ARG A 41 58.919 6.298 -3.224 1.00 1.00 H new ATOM 0 HA ARG A 41 61.373 7.090 -4.388 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.429 7.366 -5.191 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.735 7.845 -6.258 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.703 5.536 -6.125 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.420 5.053 -5.034 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.720 5.616 -6.799 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.014 6.070 -7.891 1.00 1.00 H new ATOM 0 HE ARG A 41 58.296 3.308 -7.052 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.519 5.505 -8.663 1.00 1.00 H new ATOM 0 HH12 ARG A 41 61.292 4.231 -9.611 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.297 1.682 -8.291 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.608 2.089 -9.404 1.00 1.00 H new ATOM 632 N HIS A 42 59.419 9.523 -3.375 1.00 1.00 N ATOM 633 CA HIS A 42 59.359 10.956 -3.077 1.00 1.00 C ATOM 634 C HIS A 42 60.155 11.310 -1.810 1.00 1.00 C ATOM 635 O HIS A 42 60.699 12.407 -1.685 1.00 1.00 O ATOM 636 CB HIS A 42 57.899 11.395 -2.910 1.00 1.00 C ATOM 637 CG HIS A 42 57.160 11.230 -4.215 1.00 1.00 C ATOM 638 ND1 HIS A 42 57.468 11.976 -5.341 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.114 10.418 -4.581 1.00 1.00 C ATOM 640 CE1 HIS A 42 56.622 11.603 -6.323 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.777 10.655 -5.912 1.00 1.00 N ATOM 0 H HIS A 42 58.607 8.996 -3.054 1.00 1.00 H new ATOM 0 HA HIS A 42 59.811 11.487 -3.915 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.418 10.801 -2.132 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.858 12.435 -2.588 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.626 9.704 -3.934 1.00 1.00 H new ATOM 0 HE1 HIS A 42 56.628 12.020 -7.319 1.00 1.00 H new ATOM 0 HE2 HIS A 42 55.043 10.202 -6.455 1.00 1.00 H new ATOM 649 N LEU A 43 60.165 10.377 -0.859 1.00 1.00 N ATOM 650 CA LEU A 43 60.838 10.567 0.432 1.00 1.00 C ATOM 651 C LEU A 43 62.352 10.345 0.373 1.00 1.00 C ATOM 652 O LEU A 43 63.078 10.886 1.204 1.00 1.00 O ATOM 653 CB LEU A 43 60.219 9.623 1.483 1.00 1.00 C ATOM 654 CG LEU A 43 60.817 9.881 2.878 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.537 11.323 3.326 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.191 8.914 3.890 1.00 1.00 C ATOM 0 H LEU A 43 59.709 9.470 -0.958 1.00 1.00 H new ATOM 0 HA LEU A 43 60.686 11.610 0.710 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.139 9.767 1.514 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.395 8.587 1.194 1.00 1.00 H new ATOM 0 HG LEU A 43 61.895 9.726 2.828 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.967 11.487 4.314 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.984 12.018 2.616 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.460 11.489 3.367 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.614 9.097 4.878 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.113 9.070 3.923 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.400 7.887 3.590 1.00 1.00 H new ATOM 668 N SER A 44 62.848 9.540 -0.559 1.00 1.00 N ATOM 669 CA SER A 44 64.280 9.275 -0.610 1.00 1.00 C ATOM 670 C SER A 44 65.081 10.558 -0.802 1.00 1.00 C ATOM 671 O SER A 44 66.112 10.729 -0.155 1.00 1.00 O ATOM 672 CB SER A 44 64.585 8.310 -1.746 1.00 1.00 C ATOM 673 OG SER A 44 64.164 8.883 -2.978 1.00 1.00 O ATOM 0 H SER A 44 62.294 9.069 -1.275 1.00 1.00 H new ATOM 0 HA SER A 44 64.572 8.833 0.342 1.00 1.00 H new ATOM 0 HB2 SER A 44 65.653 8.095 -1.778 1.00 1.00 H new ATOM 0 HB3 SER A 44 64.074 7.362 -1.580 1.00 1.00 H new ATOM 0 HG SER A 44 63.190 8.807 -3.058 1.00 1.00 H new ATOM 679 N ARG A 45 64.666 11.433 -1.712 1.00 1.00 N ATOM 680 CA ARG A 45 65.441 12.642 -1.960 1.00 1.00 C ATOM 681 C ARG A 45 65.523 13.528 -0.713 1.00 1.00 C ATOM 682 O ARG A 45 66.600 13.991 -0.339 1.00 1.00 O ATOM 683 CB ARG A 45 64.802 13.412 -3.119 1.00 1.00 C ATOM 684 CG ARG A 45 65.653 14.633 -3.467 1.00 1.00 C ATOM 685 CD ARG A 45 64.990 15.392 -4.616 1.00 1.00 C ATOM 686 NE ARG A 45 65.847 16.479 -5.074 1.00 1.00 N ATOM 687 CZ ARG A 45 65.370 17.453 -5.838 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.111 17.451 -6.184 1.00 1.00 N ATOM 689 NH2 ARG A 45 66.160 18.409 -6.243 1.00 1.00 N ATOM 0 H ARG A 45 63.822 11.333 -2.276 1.00 1.00 H new ATOM 0 HA ARG A 45 66.460 12.356 -2.219 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.709 12.763 -3.990 1.00 1.00 H new ATOM 0 HB3 ARG A 45 63.795 13.726 -2.846 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.754 15.281 -2.597 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.658 14.322 -3.752 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.787 14.709 -5.441 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.030 15.791 -4.289 1.00 1.00 H new ATOM 0 HE ARG A 45 66.830 16.491 -4.802 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.496 16.701 -5.867 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.742 18.199 -6.771 1.00 1.00 H new ATOM 0 HH21 ARG A 45 67.143 18.407 -5.972 1.00 1.00 H new ATOM 0 HH22 ARG A 45 65.794 19.158 -6.830 1.00 1.00 H new ATOM 703 N PHE A 46 64.377 13.734 -0.069 1.00 1.00 N ATOM 704 CA PHE A 46 64.282 14.534 1.156 1.00 1.00 C ATOM 705 C PHE A 46 65.103 13.922 2.287 1.00 1.00 C ATOM 706 O PHE A 46 65.797 14.623 3.021 1.00 1.00 O ATOM 707 CB PHE A 46 62.822 14.654 1.603 1.00 1.00 C ATOM 708 CG PHE A 46 62.742 15.449 2.889 1.00 1.00 C ATOM 709 CD1 PHE A 46 62.891 16.837 2.854 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.519 14.799 4.115 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.818 17.582 4.034 1.00 1.00 C ATOM 712 CE2 PHE A 46 62.446 15.547 5.300 1.00 1.00 C ATOM 713 CZ PHE A 46 62.596 16.939 5.257 1.00 1.00 C ATOM 0 H PHE A 46 63.484 13.351 -0.380 1.00 1.00 H new ATOM 0 HA PHE A 46 64.681 15.523 0.931 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.233 15.142 0.826 1.00 1.00 H new ATOM 0 HB3 PHE A 46 62.395 13.662 1.751 1.00 1.00 H new ATOM 0 HD1 PHE A 46 63.063 17.336 1.912 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.404 13.726 4.145 1.00 1.00 H new ATOM 0 HE1 PHE A 46 62.933 18.655 4.002 1.00 1.00 H new ATOM 0 HE2 PHE A 46 62.274 15.050 6.244 1.00 1.00 H new ATOM 0 HZ PHE A 46 62.540 17.516 6.168 1.00 1.00 H new ATOM 723 N TRP A 47 65.006 12.607 2.418 1.00 1.00 N ATOM 724 CA TRP A 47 65.727 11.876 3.453 1.00 1.00 C ATOM 725 C TRP A 47 67.221 11.775 3.141 1.00 1.00 C ATOM 726 O TRP A 47 68.060 11.962 4.024 1.00 1.00 O ATOM 727 CB TRP A 47 65.137 10.478 3.600 1.00 1.00 C ATOM 728 CG TRP A 47 66.021 9.652 4.463 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.906 8.733 4.014 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.112 9.639 5.911 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.537 8.156 5.098 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.077 8.679 6.290 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.452 10.359 6.924 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.382 8.442 7.628 1.00 1.00 C ATOM 735 CZ3 TRP A 47 65.756 10.123 8.274 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.717 9.164 8.625 1.00 1.00 C ATOM 0 H TRP A 47 64.430 12.019 1.815 1.00 1.00 H new ATOM 0 HA TRP A 47 65.618 12.427 4.387 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.139 10.537 4.035 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.030 10.012 2.620 1.00 1.00 H new ATOM 0 HD1 TRP A 47 67.089 8.490 2.978 1.00 1.00 H new ATOM 0 HE1 TRP A 47 68.254 7.434 5.027 1.00 1.00 H new ATOM 0 HE3 TRP A 47 64.708 11.097 6.662 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.126 7.706 7.894 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.248 10.682 9.045 1.00 1.00 H new ATOM 0 HH2 TRP A 47 66.944 8.983 9.665 1.00 1.00 H new ATOM 747 N ASN A 48 67.546 11.471 1.885 1.00 1.00 N ATOM 748 CA ASN A 48 68.945 11.350 1.479 1.00 1.00 C ATOM 749 C ASN A 48 69.652 12.692 1.623 1.00 1.00 C ATOM 750 O ASN A 48 70.788 12.761 2.092 1.00 1.00 O ATOM 751 CB ASN A 48 69.043 10.895 0.022 1.00 1.00 C ATOM 752 CG ASN A 48 70.510 10.699 -0.354 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.310 10.266 0.475 1.00 1.00 O ATOM 754 ND2 ASN A 48 70.912 10.991 -1.560 1.00 1.00 N ATOM 0 H ASN A 48 66.869 11.306 1.140 1.00 1.00 H new ATOM 0 HA ASN A 48 69.421 10.611 2.123 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.494 9.964 -0.117 1.00 1.00 H new ATOM 0 HB3 ASN A 48 68.585 11.636 -0.633 1.00 1.00 H new ATOM 0 HD21 ASN A 48 71.890 10.861 -1.817 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.248 11.350 -2.246 1.00 1.00 H new