USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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: C 126 CYS SG : rot 180:sc= 0.633 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= -0.0478 USER MOD Set 1.3: C 139 CYS SG : rot -130:sc= 0 USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= 0.882 USER MOD Set 2.2: A 29 CYS SG : rot 180:sc= -0.272 USER MOD Set 2.3: A 39 CYS SG : rot 160:sc= -0.0538 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= 1.43 (180deg=1.07) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 128 TYR OH : rot 180:sc= 0 USER MOD Single : C 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 132 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 134 HIS : no HD1:sc= -0.0682 X(o=-0.068,f=-0.18) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 25.732 -35.502 -42.698 1.00 0.00 N ATOM 383 CA GLN A 25 25.039 -36.677 -42.137 1.00 0.00 C ATOM 384 C GLN A 25 23.995 -36.317 -41.067 1.00 0.00 C ATOM 385 O GLN A 25 24.079 -35.281 -40.401 1.00 0.00 O ATOM 386 CB GLN A 25 26.063 -37.656 -41.537 1.00 0.00 C ATOM 387 CG GLN A 25 26.921 -38.367 -42.596 1.00 0.00 C ATOM 388 CD GLN A 25 27.984 -39.289 -41.989 1.00 0.00 C ATOM 389 OE1 GLN A 25 28.111 -39.468 -40.784 1.00 0.00 O ATOM 390 NE2 GLN A 25 28.808 -39.907 -42.809 1.00 0.00 N ATOM 0 HA GLN A 25 24.503 -37.140 -42.965 1.00 0.00 H new ATOM 0 HB2 GLN A 25 26.717 -37.113 -40.855 1.00 0.00 H new ATOM 0 HB3 GLN A 25 25.536 -38.404 -40.945 1.00 0.00 H new ATOM 0 HG2 GLN A 25 26.272 -38.951 -43.248 1.00 0.00 H new ATOM 0 HG3 GLN A 25 27.411 -37.619 -43.220 1.00 0.00 H new ATOM 0 HE21 GLN A 25 28.721 -39.773 -43.816 1.00 0.00 H new ATOM 0 HE22 GLN A 25 29.533 -40.520 -42.437 1.00 0.00 H new ATOM 399 N CYS A 26 23.010 -37.198 -40.891 1.00 0.00 N ATOM 400 CA CYS A 26 21.918 -37.065 -39.935 1.00 0.00 C ATOM 401 C CYS A 26 22.312 -37.504 -38.514 1.00 0.00 C ATOM 402 O CYS A 26 22.880 -38.582 -38.313 1.00 0.00 O ATOM 403 CB CYS A 26 20.759 -37.920 -40.458 1.00 0.00 C ATOM 404 SG CYS A 26 19.357 -37.780 -39.329 1.00 0.00 S ATOM 0 H CYS A 26 22.952 -38.059 -41.435 1.00 0.00 H new ATOM 0 HA CYS A 26 21.638 -36.015 -39.852 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.471 -37.591 -41.456 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.070 -38.961 -40.543 1.00 0.00 H new ATOM 0 HG CYS A 26 18.370 -38.502 -39.771 1.00 0.00 H new ATOM 409 N ALA A 27 21.955 -36.696 -37.513 1.00 0.00 N ATOM 410 CA ALA A 27 22.151 -37.032 -36.105 1.00 0.00 C ATOM 411 C ALA A 27 21.242 -38.192 -35.638 1.00 0.00 C ATOM 412 O ALA A 27 21.605 -38.922 -34.714 1.00 0.00 O ATOM 413 CB ALA A 27 21.869 -35.770 -35.276 1.00 0.00 C ATOM 0 H ALA A 27 21.519 -35.785 -37.660 1.00 0.00 H new ATOM 0 HA ALA A 27 23.177 -37.373 -35.967 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.008 -35.991 -34.218 1.00 0.00 H new ATOM 0 HB2 ALA A 27 22.556 -34.978 -35.574 1.00 0.00 H new ATOM 0 HB3 ALA A 27 20.843 -35.444 -35.447 1.00 0.00 H new ATOM 419 N TYR A 28 20.070 -38.381 -36.259 1.00 0.00 N ATOM 420 CA TYR A 28 19.084 -39.387 -35.854 1.00 0.00 C ATOM 421 C TYR A 28 19.290 -40.776 -36.478 1.00 0.00 C ATOM 422 O TYR A 28 19.663 -41.706 -35.757 1.00 0.00 O ATOM 423 CB TYR A 28 17.672 -38.835 -36.130 1.00 0.00 C ATOM 424 CG TYR A 28 16.498 -39.624 -35.563 1.00 0.00 C ATOM 425 CD1 TYR A 28 16.589 -40.295 -34.327 1.00 0.00 C ATOM 426 CD2 TYR A 28 15.271 -39.620 -36.254 1.00 0.00 C ATOM 427 CE1 TYR A 28 15.467 -40.947 -33.785 1.00 0.00 C ATOM 428 CE2 TYR A 28 14.149 -40.290 -35.727 1.00 0.00 C ATOM 429 CZ TYR A 28 14.243 -40.956 -34.488 1.00 0.00 C ATOM 430 OH TYR A 28 13.150 -41.583 -33.974 1.00 0.00 O ATOM 0 H TYR A 28 19.778 -37.831 -37.067 1.00 0.00 H new ATOM 0 HA TYR A 28 19.220 -39.561 -34.787 1.00 0.00 H new ATOM 0 HB2 TYR A 28 17.621 -37.821 -35.734 1.00 0.00 H new ATOM 0 HB3 TYR A 28 17.542 -38.763 -37.210 1.00 0.00 H new ATOM 0 HD1 TYR A 28 17.527 -40.309 -33.792 1.00 0.00 H new ATOM 0 HD2 TYR A 28 15.189 -39.099 -37.196 1.00 0.00 H new ATOM 0 HE1 TYR A 28 15.542 -41.442 -32.828 1.00 0.00 H new ATOM 0 HE2 TYR A 28 13.217 -40.293 -36.272 1.00 0.00 H new ATOM 0 HH TYR A 28 12.396 -41.486 -34.593 1.00 0.00 H new ATOM 440 N CYS A 29 19.079 -40.942 -37.790 1.00 0.00 N ATOM 441 CA CYS A 29 19.167 -42.247 -38.458 1.00 0.00 C ATOM 442 C CYS A 29 20.566 -42.617 -39.003 1.00 0.00 C ATOM 443 O CYS A 29 20.776 -43.746 -39.458 1.00 0.00 O ATOM 444 CB CYS A 29 18.077 -42.311 -39.535 1.00 0.00 C ATOM 445 SG CYS A 29 18.675 -41.546 -41.050 1.00 0.00 S ATOM 0 H CYS A 29 18.842 -40.175 -38.419 1.00 0.00 H new ATOM 0 HA CYS A 29 18.998 -43.013 -37.701 1.00 0.00 H new ATOM 0 HB2 CYS A 29 17.800 -43.348 -39.725 1.00 0.00 H new ATOM 0 HB3 CYS A 29 17.179 -41.800 -39.188 1.00 0.00 H new ATOM 0 HG CYS A 29 17.749 -41.605 -41.961 1.00 0.00 H new ATOM 450 N LYS A 30 21.516 -41.671 -38.945 1.00 0.00 N ATOM 451 CA LYS A 30 22.922 -41.785 -39.388 1.00 0.00 C ATOM 452 C LYS A 30 23.130 -41.808 -40.916 1.00 0.00 C ATOM 453 O LYS A 30 24.267 -41.959 -41.367 1.00 0.00 O ATOM 454 CB LYS A 30 23.657 -42.934 -38.656 1.00 0.00 C ATOM 455 CG LYS A 30 23.433 -43.003 -37.131 1.00 0.00 C ATOM 456 CD LYS A 30 23.890 -41.739 -36.382 1.00 0.00 C ATOM 457 CE LYS A 30 23.666 -41.887 -34.873 1.00 0.00 C ATOM 458 NZ LYS A 30 22.246 -41.686 -34.494 1.00 0.00 N1+ ATOM 0 H LYS A 30 21.314 -40.746 -38.564 1.00 0.00 H new ATOM 0 HA LYS A 30 23.392 -40.849 -39.087 1.00 0.00 H new ATOM 0 HB2 LYS A 30 23.342 -43.881 -39.095 1.00 0.00 H new ATOM 0 HB3 LYS A 30 24.726 -42.836 -38.844 1.00 0.00 H new ATOM 0 HG2 LYS A 30 22.373 -43.168 -36.935 1.00 0.00 H new ATOM 0 HG3 LYS A 30 23.969 -43.865 -36.732 1.00 0.00 H new ATOM 0 HD2 LYS A 30 24.946 -41.555 -36.581 1.00 0.00 H new ATOM 0 HD3 LYS A 30 23.341 -40.873 -36.752 1.00 0.00 H new ATOM 0 HE2 LYS A 30 23.988 -42.879 -34.555 1.00 0.00 H new ATOM 0 HE3 LYS A 30 24.287 -41.165 -34.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 22.071 -42.114 -33.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 22.039 -40.668 -34.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 21.631 -42.135 -35.202 1.00 0.00 H new ATOM 472 N GLU A 31 22.076 -41.633 -41.721 1.00 0.00 N ATOM 473 CA GLU A 31 22.177 -41.533 -43.192 1.00 0.00 C ATOM 474 C GLU A 31 22.919 -40.252 -43.638 1.00 0.00 C ATOM 475 O GLU A 31 23.160 -39.339 -42.842 1.00 0.00 O ATOM 476 CB GLU A 31 20.779 -41.596 -43.844 1.00 0.00 C ATOM 477 CG GLU A 31 20.242 -43.037 -43.880 1.00 0.00 C ATOM 478 CD GLU A 31 18.854 -43.168 -44.548 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.487 -42.332 -45.411 1.00 0.00 O ATOM 480 OE2 GLU A 31 18.141 -44.162 -44.264 1.00 0.00 O1- ATOM 0 H GLU A 31 21.120 -41.556 -41.374 1.00 0.00 H new ATOM 0 HA GLU A 31 22.763 -42.388 -43.530 1.00 0.00 H new ATOM 0 HB2 GLU A 31 20.088 -40.962 -43.289 1.00 0.00 H new ATOM 0 HB3 GLU A 31 20.830 -41.200 -44.858 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.953 -43.667 -44.414 1.00 0.00 H new ATOM 0 HG3 GLU A 31 20.182 -43.418 -42.861 1.00 0.00 H new ATOM 487 N LYS A 32 23.269 -40.178 -44.929 1.00 0.00 N ATOM 488 CA LYS A 32 23.989 -39.055 -45.555 1.00 0.00 C ATOM 489 C LYS A 32 23.102 -38.219 -46.492 1.00 0.00 C ATOM 490 O LYS A 32 22.024 -38.651 -46.907 1.00 0.00 O ATOM 491 CB LYS A 32 25.253 -39.588 -46.262 1.00 0.00 C ATOM 492 CG LYS A 32 24.950 -40.477 -47.485 1.00 0.00 C ATOM 493 CD LYS A 32 26.213 -41.023 -48.168 1.00 0.00 C ATOM 494 CE LYS A 32 26.950 -42.050 -47.296 1.00 0.00 C ATOM 495 NZ LYS A 32 28.117 -42.634 -48.009 1.00 0.00 N1+ ATOM 0 H LYS A 32 23.052 -40.923 -45.591 1.00 0.00 H new ATOM 0 HA LYS A 32 24.291 -38.364 -44.768 1.00 0.00 H new ATOM 0 HB2 LYS A 32 25.864 -38.743 -46.580 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.845 -40.159 -45.547 1.00 0.00 H new ATOM 0 HG2 LYS A 32 24.325 -41.313 -47.172 1.00 0.00 H new ATOM 0 HG3 LYS A 32 24.373 -39.902 -48.210 1.00 0.00 H new ATOM 0 HD2 LYS A 32 25.939 -41.485 -49.117 1.00 0.00 H new ATOM 0 HD3 LYS A 32 26.885 -40.196 -48.398 1.00 0.00 H new ATOM 0 HE2 LYS A 32 27.286 -41.573 -46.376 1.00 0.00 H new ATOM 0 HE3 LYS A 32 26.262 -42.846 -47.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 28.592 -43.323 -47.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 27.792 -43.111 -48.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 28.785 -41.877 -48.260 1.00 0.00 H new ATOM 509 N GLY A 33 23.566 -37.015 -46.822 1.00 0.00 N ATOM 510 CA GLY A 33 22.898 -36.065 -47.720 1.00 0.00 C ATOM 511 C GLY A 33 21.830 -35.175 -47.067 1.00 0.00 C ATOM 512 O GLY A 33 21.275 -34.304 -47.742 1.00 0.00 O ATOM 0 H GLY A 33 24.450 -36.658 -46.460 1.00 0.00 H new ATOM 0 HA2 GLY A 33 23.656 -35.423 -48.169 1.00 0.00 H new ATOM 0 HA3 GLY A 33 22.433 -36.625 -48.531 1.00 0.00 H new ATOM 516 N HIS A 34 21.533 -35.368 -45.776 1.00 0.00 N ATOM 517 CA HIS A 34 20.545 -34.593 -45.014 1.00 0.00 C ATOM 518 C HIS A 34 20.857 -34.576 -43.504 1.00 0.00 C ATOM 519 O HIS A 34 21.744 -35.288 -43.032 1.00 0.00 O ATOM 520 CB HIS A 34 19.130 -35.142 -45.284 1.00 0.00 C ATOM 521 CG HIS A 34 18.834 -36.497 -44.684 1.00 0.00 C ATOM 522 ND1 HIS A 34 19.030 -37.726 -45.281 1.00 0.00 N ATOM 523 CD2 HIS A 34 18.220 -36.732 -43.482 1.00 0.00 C ATOM 524 CE1 HIS A 34 18.530 -38.670 -44.464 1.00 0.00 C ATOM 525 NE2 HIS A 34 18.039 -38.110 -43.348 1.00 0.00 N ATOM 0 H HIS A 34 21.987 -36.089 -45.216 1.00 0.00 H new ATOM 0 HA HIS A 34 20.596 -33.558 -45.352 1.00 0.00 H new ATOM 0 HB2 HIS A 34 18.402 -34.427 -44.900 1.00 0.00 H new ATOM 0 HB3 HIS A 34 18.981 -35.201 -46.362 1.00 0.00 H new ATOM 0 HD2 HIS A 34 17.927 -35.982 -42.763 1.00 0.00 H new ATOM 0 HE1 HIS A 34 18.524 -39.729 -44.676 1.00 0.00 H new ATOM 0 HE2 HIS A 34 17.616 -38.596 -42.557 1.00 0.00 H new ATOM 533 N TRP A 35 20.112 -33.762 -42.750 1.00 0.00 N ATOM 534 CA TRP A 35 20.195 -33.588 -41.290 1.00 0.00 C ATOM 535 C TRP A 35 18.884 -34.033 -40.621 1.00 0.00 C ATOM 536 O TRP A 35 17.841 -34.105 -41.276 1.00 0.00 O ATOM 537 CB TRP A 35 20.419 -32.098 -40.966 1.00 0.00 C ATOM 538 CG TRP A 35 21.758 -31.481 -41.222 1.00 0.00 C ATOM 539 CD1 TRP A 35 22.741 -31.988 -41.993 1.00 0.00 C ATOM 540 CD2 TRP A 35 22.250 -30.185 -40.756 1.00 0.00 C ATOM 541 NE1 TRP A 35 23.807 -31.111 -42.029 1.00 0.00 N ATOM 542 CE2 TRP A 35 23.553 -29.974 -41.298 1.00 0.00 C ATOM 543 CE3 TRP A 35 21.712 -29.152 -39.958 1.00 0.00 C ATOM 544 CZ2 TRP A 35 24.283 -28.798 -41.069 1.00 0.00 C ATOM 545 CZ3 TRP A 35 22.433 -27.963 -39.731 1.00 0.00 C ATOM 546 CH2 TRP A 35 23.715 -27.785 -40.280 1.00 0.00 C ATOM 0 H TRP A 35 19.391 -33.170 -43.163 1.00 0.00 H new ATOM 0 HA TRP A 35 21.021 -34.193 -40.916 1.00 0.00 H new ATOM 0 HB2 TRP A 35 19.683 -31.527 -41.531 1.00 0.00 H new ATOM 0 HB3 TRP A 35 20.190 -31.956 -39.910 1.00 0.00 H new ATOM 0 HD1 TRP A 35 22.701 -32.938 -42.506 1.00 0.00 H new ATOM 0 HE1 TRP A 35 24.675 -31.285 -42.535 1.00 0.00 H new ATOM 0 HE3 TRP A 35 20.734 -29.275 -39.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 25.268 -28.674 -41.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 21.996 -27.180 -39.129 1.00 0.00 H new ATOM 0 HH2 TRP A 35 24.261 -26.872 -40.095 1.00 0.00 H new ATOM 557 N ALA A 36 18.907 -34.258 -39.303 1.00 0.00 N ATOM 558 CA ALA A 36 17.747 -34.637 -38.492 1.00 0.00 C ATOM 559 C ALA A 36 16.521 -33.738 -38.738 1.00 0.00 C ATOM 560 O ALA A 36 15.395 -34.232 -38.770 1.00 0.00 O ATOM 561 CB ALA A 36 18.157 -34.660 -37.015 1.00 0.00 C ATOM 0 H ALA A 36 19.763 -34.178 -38.754 1.00 0.00 H new ATOM 0 HA ALA A 36 17.430 -35.635 -38.794 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.299 -34.941 -36.404 1.00 0.00 H new ATOM 0 HB2 ALA A 36 18.958 -35.385 -36.871 1.00 0.00 H new ATOM 0 HB3 ALA A 36 18.505 -33.671 -36.719 1.00 0.00 H new ATOM 567 N LYS A 37 16.745 -32.436 -38.986 1.00 0.00 N ATOM 568 CA LYS A 37 15.723 -31.421 -39.314 1.00 0.00 C ATOM 569 C LYS A 37 14.775 -31.831 -40.462 1.00 0.00 C ATOM 570 O LYS A 37 13.660 -31.315 -40.545 1.00 0.00 O ATOM 571 CB LYS A 37 16.413 -30.074 -39.628 1.00 0.00 C ATOM 572 CG LYS A 37 17.295 -29.536 -38.482 1.00 0.00 C ATOM 573 CD LYS A 37 17.837 -28.130 -38.794 1.00 0.00 C ATOM 574 CE LYS A 37 18.775 -27.628 -37.681 1.00 0.00 C ATOM 575 NZ LYS A 37 19.252 -26.242 -37.942 1.00 0.00 N1+ ATOM 0 H LYS A 37 17.686 -32.042 -38.963 1.00 0.00 H new ATOM 0 HA LYS A 37 15.087 -31.323 -38.435 1.00 0.00 H new ATOM 0 HB2 LYS A 37 17.028 -30.192 -40.520 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.649 -29.333 -39.863 1.00 0.00 H new ATOM 0 HG2 LYS A 37 16.715 -29.506 -37.560 1.00 0.00 H new ATOM 0 HG3 LYS A 37 18.128 -30.218 -38.313 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.373 -28.148 -39.743 1.00 0.00 H new ATOM 0 HD3 LYS A 37 17.005 -27.436 -38.911 1.00 0.00 H new ATOM 0 HE2 LYS A 37 18.253 -27.658 -36.725 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.631 -28.297 -37.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 19.881 -25.940 -37.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.772 -26.218 -38.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 18.437 -25.599 -37.996 1.00 0.00 H new ATOM 589 N ASP A 38 15.201 -32.753 -41.330 1.00 0.00 N ATOM 590 CA ASP A 38 14.468 -33.285 -42.485 1.00 0.00 C ATOM 591 C ASP A 38 14.481 -34.832 -42.560 1.00 0.00 C ATOM 592 O ASP A 38 14.180 -35.414 -43.606 1.00 0.00 O ATOM 593 CB ASP A 38 15.112 -32.659 -43.731 1.00 0.00 C ATOM 594 CG ASP A 38 14.220 -32.728 -44.986 1.00 0.00 C ATOM 595 OD1 ASP A 38 13.009 -32.410 -44.897 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 14.740 -33.051 -46.083 1.00 0.00 O ATOM 0 H ASP A 38 16.125 -33.175 -41.240 1.00 0.00 H new ATOM 0 HA ASP A 38 13.413 -33.025 -42.402 1.00 0.00 H new ATOM 0 HB2 ASP A 38 15.351 -31.616 -43.522 1.00 0.00 H new ATOM 0 HB3 ASP A 38 16.054 -33.166 -43.937 1.00 0.00 H new ATOM 601 N CYS A 39 14.843 -35.525 -41.474 1.00 0.00 N ATOM 602 CA CYS A 39 14.970 -36.985 -41.436 1.00 0.00 C ATOM 603 C CYS A 39 13.695 -37.776 -41.836 1.00 0.00 C ATOM 604 O CYS A 39 12.615 -37.524 -41.279 1.00 0.00 O ATOM 605 CB CYS A 39 15.457 -37.355 -40.040 1.00 0.00 C ATOM 606 SG CYS A 39 15.542 -39.149 -39.897 1.00 0.00 S ATOM 0 H CYS A 39 15.059 -35.079 -40.583 1.00 0.00 H new ATOM 0 HA CYS A 39 15.684 -37.281 -42.204 1.00 0.00 H new ATOM 0 HB2 CYS A 39 16.438 -36.917 -39.856 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.781 -36.950 -39.287 1.00 0.00 H new ATOM 0 HG CYS A 39 16.331 -39.469 -38.915 1.00 0.00 H new ATOM 3538 N GLN C 125 52.913 -24.069 -28.282 1.00 0.00 N ATOM 3539 CA GLN C 125 53.893 -23.754 -29.344 1.00 0.00 C ATOM 3540 C GLN C 125 53.879 -22.253 -29.683 1.00 0.00 C ATOM 3541 O GLN C 125 52.809 -21.656 -29.767 1.00 0.00 O ATOM 3542 CB GLN C 125 53.544 -24.538 -30.620 1.00 0.00 C ATOM 3543 CG GLN C 125 53.602 -26.069 -30.504 1.00 0.00 C ATOM 3544 CD GLN C 125 53.103 -26.715 -31.800 1.00 0.00 C ATOM 3545 OE1 GLN C 125 53.697 -26.587 -32.862 1.00 0.00 O ATOM 3546 NE2 GLN C 125 51.992 -27.421 -31.775 1.00 0.00 N ATOM 0 HA GLN C 125 54.882 -24.032 -28.979 1.00 0.00 H new ATOM 0 HB2 GLN C 125 52.539 -24.255 -30.934 1.00 0.00 H new ATOM 0 HB3 GLN C 125 54.225 -24.227 -31.412 1.00 0.00 H new ATOM 0 HG2 GLN C 125 54.624 -26.387 -30.300 1.00 0.00 H new ATOM 0 HG3 GLN C 125 52.991 -26.401 -29.664 1.00 0.00 H new ATOM 0 HE21 GLN C 125 51.482 -27.539 -30.899 1.00 0.00 H new ATOM 0 HE22 GLN C 125 51.641 -27.850 -32.631 1.00 0.00 H new ATOM 3555 N CYS C 126 55.021 -21.612 -29.925 1.00 0.00 N ATOM 3556 CA CYS C 126 55.053 -20.196 -30.290 1.00 0.00 C ATOM 3557 C CYS C 126 54.517 -19.971 -31.716 1.00 0.00 C ATOM 3558 O CYS C 126 55.078 -20.494 -32.685 1.00 0.00 O ATOM 3559 CB CYS C 126 56.482 -19.678 -30.148 1.00 0.00 C ATOM 3560 SG CYS C 126 56.461 -17.905 -30.517 1.00 0.00 S ATOM 0 H CYS C 126 55.940 -22.052 -29.875 1.00 0.00 H new ATOM 0 HA CYS C 126 54.400 -19.640 -29.617 1.00 0.00 H new ATOM 0 HB2 CYS C 126 56.855 -19.855 -29.139 1.00 0.00 H new ATOM 0 HB3 CYS C 126 57.149 -20.203 -30.831 1.00 0.00 H new ATOM 0 HG CYS C 126 57.664 -17.424 -30.405 1.00 0.00 H new ATOM 3565 N ALA C 127 53.463 -19.160 -31.871 1.00 0.00 N ATOM 3566 CA ALA C 127 52.930 -18.831 -33.195 1.00 0.00 C ATOM 3567 C ALA C 127 53.872 -17.914 -34.005 1.00 0.00 C ATOM 3568 O ALA C 127 53.704 -17.790 -35.219 1.00 0.00 O ATOM 3569 CB ALA C 127 51.548 -18.184 -33.044 1.00 0.00 C ATOM 0 H ALA C 127 52.965 -18.721 -31.097 1.00 0.00 H new ATOM 0 HA ALA C 127 52.845 -19.761 -33.757 1.00 0.00 H new ATOM 0 HB1 ALA C 127 51.151 -17.939 -34.029 1.00 0.00 H new ATOM 0 HB2 ALA C 127 50.874 -18.879 -32.544 1.00 0.00 H new ATOM 0 HB3 ALA C 127 51.635 -17.273 -32.451 1.00 0.00 H new ATOM 3575 N TYR C 128 54.851 -17.274 -33.351 1.00 0.00 N ATOM 3576 CA TYR C 128 55.784 -16.334 -33.975 1.00 0.00 C ATOM 3577 C TYR C 128 57.110 -16.942 -34.448 1.00 0.00 C ATOM 3578 O TYR C 128 57.622 -16.510 -35.478 1.00 0.00 O ATOM 3579 CB TYR C 128 56.085 -15.213 -32.978 1.00 0.00 C ATOM 3580 CG TYR C 128 56.794 -14.040 -33.614 1.00 0.00 C ATOM 3581 CD1 TYR C 128 56.054 -13.167 -34.422 1.00 0.00 C ATOM 3582 CD2 TYR C 128 58.174 -13.838 -33.432 1.00 0.00 C ATOM 3583 CE1 TYR C 128 56.662 -12.037 -34.990 1.00 0.00 C ATOM 3584 CE2 TYR C 128 58.805 -12.732 -34.034 1.00 0.00 C ATOM 3585 CZ TYR C 128 58.047 -11.818 -34.803 1.00 0.00 C ATOM 3586 OH TYR C 128 58.654 -10.740 -35.369 1.00 0.00 O ATOM 0 H TYR C 128 55.017 -17.400 -32.353 1.00 0.00 H new ATOM 0 HA TYR C 128 55.287 -15.976 -34.876 1.00 0.00 H new ATOM 0 HB2 TYR C 128 55.152 -14.869 -32.532 1.00 0.00 H new ATOM 0 HB3 TYR C 128 56.699 -15.608 -32.169 1.00 0.00 H new ATOM 0 HD1 TYR C 128 55.009 -13.365 -34.609 1.00 0.00 H new ATOM 0 HD2 TYR C 128 58.748 -14.529 -32.832 1.00 0.00 H new ATOM 0 HE1 TYR C 128 56.075 -11.338 -35.567 1.00 0.00 H new ATOM 0 HE2 TYR C 128 59.867 -12.582 -33.909 1.00 0.00 H new ATOM 0 HH TYR C 128 59.606 -10.742 -35.138 1.00 0.00 H new ATOM 3596 N CYS C 129 57.685 -17.911 -33.722 1.00 0.00 N ATOM 3597 CA CYS C 129 58.988 -18.506 -34.067 1.00 0.00 C ATOM 3598 C CYS C 129 58.996 -20.044 -34.212 1.00 0.00 C ATOM 3599 O CYS C 129 59.997 -20.616 -34.659 1.00 0.00 O ATOM 3600 CB CYS C 129 60.027 -17.991 -33.063 1.00 0.00 C ATOM 3601 SG CYS C 129 60.166 -19.125 -31.662 1.00 0.00 S ATOM 0 H CYS C 129 57.263 -18.305 -32.881 1.00 0.00 H new ATOM 0 HA CYS C 129 59.244 -18.181 -35.075 1.00 0.00 H new ATOM 0 HB2 CYS C 129 60.995 -17.888 -33.553 1.00 0.00 H new ATOM 0 HB3 CYS C 129 59.741 -17.000 -32.710 1.00 0.00 H new ATOM 0 HG CYS C 129 61.052 -18.673 -30.824 1.00 0.00 H new ATOM 3606 N LYS C 130 57.874 -20.695 -33.875 1.00 0.00 N ATOM 3607 CA LYS C 130 57.617 -22.145 -33.971 1.00 0.00 C ATOM 3608 C LYS C 130 58.328 -23.020 -32.920 1.00 0.00 C ATOM 3609 O LYS C 130 58.234 -24.247 -32.989 1.00 0.00 O ATOM 3610 CB LYS C 130 57.721 -22.639 -35.434 1.00 0.00 C ATOM 3611 CG LYS C 130 56.920 -21.730 -36.388 1.00 0.00 C ATOM 3612 CD LYS C 130 56.800 -22.274 -37.815 1.00 0.00 C ATOM 3613 CE LYS C 130 55.962 -21.278 -38.628 1.00 0.00 C ATOM 3614 NZ LYS C 130 55.807 -21.689 -40.047 1.00 0.00 N1+ ATOM 0 H LYS C 130 57.067 -20.193 -33.504 1.00 0.00 H new ATOM 0 HA LYS C 130 56.577 -22.287 -33.677 1.00 0.00 H new ATOM 0 HB2 LYS C 130 58.767 -22.660 -35.740 1.00 0.00 H new ATOM 0 HB3 LYS C 130 57.348 -23.661 -35.503 1.00 0.00 H new ATOM 0 HG2 LYS C 130 55.920 -21.585 -35.980 1.00 0.00 H new ATOM 0 HG3 LYS C 130 57.395 -20.750 -36.423 1.00 0.00 H new ATOM 0 HD2 LYS C 130 57.787 -22.397 -38.261 1.00 0.00 H new ATOM 0 HD3 LYS C 130 56.328 -23.256 -37.811 1.00 0.00 H new ATOM 0 HE2 LYS C 130 54.977 -21.180 -38.172 1.00 0.00 H new ATOM 0 HE3 LYS C 130 56.431 -20.295 -38.587 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 55.234 -20.984 -40.552 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 56.744 -21.757 -40.493 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 55.335 -22.615 -40.091 1.00 0.00 H new ATOM 3628 N GLU C 131 58.981 -22.420 -31.917 1.00 0.00 N ATOM 3629 CA GLU C 131 59.539 -23.145 -30.754 1.00 0.00 C ATOM 3630 C GLU C 131 58.402 -23.671 -29.841 1.00 0.00 C ATOM 3631 O GLU C 131 57.224 -23.386 -30.073 1.00 0.00 O ATOM 3632 CB GLU C 131 60.516 -22.243 -29.967 1.00 0.00 C ATOM 3633 CG GLU C 131 61.870 -22.144 -30.689 1.00 0.00 C ATOM 3634 CD GLU C 131 62.916 -21.292 -29.938 1.00 0.00 C ATOM 3635 OE1 GLU C 131 62.930 -21.275 -28.681 1.00 0.00 O1- ATOM 3636 OE2 GLU C 131 63.792 -20.688 -30.606 1.00 0.00 O ATOM 0 H GLU C 131 59.141 -21.413 -31.883 1.00 0.00 H new ATOM 0 HA GLU C 131 60.099 -24.005 -31.120 1.00 0.00 H new ATOM 0 HB2 GLU C 131 60.087 -21.248 -29.852 1.00 0.00 H new ATOM 0 HB3 GLU C 131 60.662 -22.645 -28.964 1.00 0.00 H new ATOM 0 HG2 GLU C 131 62.269 -23.148 -30.833 1.00 0.00 H new ATOM 0 HG3 GLU C 131 61.712 -21.719 -31.680 1.00 0.00 H new ATOM 3643 N LYS C 132 58.732 -24.434 -28.788 1.00 0.00 N ATOM 3644 CA LYS C 132 57.752 -25.019 -27.849 1.00 0.00 C ATOM 3645 C LYS C 132 58.084 -24.689 -26.389 1.00 0.00 C ATOM 3646 O LYS C 132 59.255 -24.641 -26.003 1.00 0.00 O ATOM 3647 CB LYS C 132 57.661 -26.533 -28.119 1.00 0.00 C ATOM 3648 CG LYS C 132 56.450 -27.183 -27.429 1.00 0.00 C ATOM 3649 CD LYS C 132 56.266 -28.665 -27.791 1.00 0.00 C ATOM 3650 CE LYS C 132 57.417 -29.536 -27.266 1.00 0.00 C ATOM 3651 NZ LYS C 132 57.188 -30.976 -27.557 1.00 0.00 N1+ ATOM 0 H LYS C 132 59.698 -24.667 -28.558 1.00 0.00 H new ATOM 0 HA LYS C 132 56.771 -24.575 -28.018 1.00 0.00 H new ATOM 0 HB2 LYS C 132 57.598 -26.704 -29.194 1.00 0.00 H new ATOM 0 HB3 LYS C 132 58.575 -27.016 -27.773 1.00 0.00 H new ATOM 0 HG2 LYS C 132 56.564 -27.092 -26.349 1.00 0.00 H new ATOM 0 HG3 LYS C 132 55.548 -26.635 -27.702 1.00 0.00 H new ATOM 0 HD2 LYS C 132 55.323 -29.024 -27.378 1.00 0.00 H new ATOM 0 HD3 LYS C 132 56.200 -28.767 -28.874 1.00 0.00 H new ATOM 0 HE2 LYS C 132 58.354 -29.216 -27.722 1.00 0.00 H new ATOM 0 HE3 LYS C 132 57.521 -29.393 -26.190 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 57.984 -31.535 -27.189 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 56.306 -31.286 -27.101 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 57.113 -31.115 -28.585 1.00 0.00 H new ATOM 3665 N GLY C 133 57.042 -24.458 -25.591 1.00 0.00 N ATOM 3666 CA GLY C 133 57.095 -24.117 -24.164 1.00 0.00 C ATOM 3667 C GLY C 133 56.642 -22.685 -23.835 1.00 0.00 C ATOM 3668 O GLY C 133 56.625 -22.313 -22.660 1.00 0.00 O ATOM 0 H GLY C 133 56.084 -24.506 -25.939 1.00 0.00 H new ATOM 0 HA2 GLY C 133 56.470 -24.819 -23.612 1.00 0.00 H new ATOM 0 HA3 GLY C 133 58.116 -24.253 -23.808 1.00 0.00 H new ATOM 3672 N HIS C 134 56.299 -21.870 -24.844 1.00 0.00 N ATOM 3673 CA HIS C 134 55.893 -20.465 -24.692 1.00 0.00 C ATOM 3674 C HIS C 134 55.018 -19.952 -25.862 1.00 0.00 C ATOM 3675 O HIS C 134 54.722 -20.681 -26.810 1.00 0.00 O ATOM 3676 CB HIS C 134 57.164 -19.606 -24.513 1.00 0.00 C ATOM 3677 CG HIS C 134 58.115 -19.610 -25.689 1.00 0.00 C ATOM 3678 ND1 HIS C 134 59.271 -20.352 -25.815 1.00 0.00 N ATOM 3679 CD2 HIS C 134 58.024 -18.823 -26.805 1.00 0.00 C ATOM 3680 CE1 HIS C 134 59.859 -20.020 -26.977 1.00 0.00 C ATOM 3681 NE2 HIS C 134 59.130 -19.094 -27.617 1.00 0.00 N ATOM 0 H HIS C 134 56.296 -22.179 -25.816 1.00 0.00 H new ATOM 0 HA HIS C 134 55.259 -20.384 -23.809 1.00 0.00 H new ATOM 0 HB2 HIS C 134 56.863 -18.578 -24.313 1.00 0.00 H new ATOM 0 HB3 HIS C 134 57.700 -19.958 -23.632 1.00 0.00 H new ATOM 0 HD2 HIS C 134 57.236 -18.116 -27.021 1.00 0.00 H new ATOM 0 HE1 HIS C 134 60.785 -20.439 -27.343 1.00 0.00 H new ATOM 0 HE2 HIS C 134 59.341 -18.670 -28.520 1.00 0.00 H new ATOM 3689 N TRP C 135 54.618 -18.676 -25.791 1.00 0.00 N ATOM 3690 CA TRP C 135 53.821 -17.928 -26.781 1.00 0.00 C ATOM 3691 C TRP C 135 54.609 -16.699 -27.269 1.00 0.00 C ATOM 3692 O TRP C 135 55.575 -16.287 -26.622 1.00 0.00 O ATOM 3693 CB TRP C 135 52.527 -17.404 -26.122 1.00 0.00 C ATOM 3694 CG TRP C 135 51.388 -18.337 -25.850 1.00 0.00 C ATOM 3695 CD1 TRP C 135 51.472 -19.627 -25.460 1.00 0.00 C ATOM 3696 CD2 TRP C 135 49.959 -18.021 -25.871 1.00 0.00 C ATOM 3697 NE1 TRP C 135 50.205 -20.130 -25.242 1.00 0.00 N ATOM 3698 CE2 TRP C 135 49.234 -19.176 -25.450 1.00 0.00 C ATOM 3699 CE3 TRP C 135 49.203 -16.867 -26.179 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 47.837 -19.178 -25.315 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 47.799 -16.864 -26.066 1.00 0.00 C ATOM 3702 CH2 TRP C 135 47.116 -18.013 -25.627 1.00 0.00 C ATOM 0 H TRP C 135 54.857 -18.096 -24.987 1.00 0.00 H new ATOM 0 HA TRP C 135 53.594 -18.598 -27.610 1.00 0.00 H new ATOM 0 HB2 TRP C 135 52.809 -16.953 -25.171 1.00 0.00 H new ATOM 0 HB3 TRP C 135 52.144 -16.603 -26.754 1.00 0.00 H new ATOM 0 HD1 TRP C 135 52.391 -20.181 -25.337 1.00 0.00 H new ATOM 0 HE1 TRP C 135 50.012 -21.091 -24.961 1.00 0.00 H new ATOM 0 HE3 TRP C 135 49.711 -15.972 -26.507 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 47.322 -20.065 -24.975 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 47.243 -15.973 -26.318 1.00 0.00 H new ATOM 0 HH2 TRP C 135 46.040 -18.000 -25.530 1.00 0.00 H new ATOM 3713 N ALA C 136 54.158 -16.050 -28.351 1.00 0.00 N ATOM 3714 CA ALA C 136 54.745 -14.813 -28.888 1.00 0.00 C ATOM 3715 C ALA C 136 54.999 -13.742 -27.800 1.00 0.00 C ATOM 3716 O ALA C 136 56.045 -13.083 -27.788 1.00 0.00 O ATOM 3717 CB ALA C 136 53.811 -14.289 -29.983 1.00 0.00 C ATOM 0 H ALA C 136 53.356 -16.377 -28.890 1.00 0.00 H new ATOM 0 HA ALA C 136 55.729 -15.038 -29.299 1.00 0.00 H new ATOM 0 HB1 ALA C 136 54.221 -13.370 -30.401 1.00 0.00 H new ATOM 0 HB2 ALA C 136 53.718 -15.037 -30.771 1.00 0.00 H new ATOM 0 HB3 ALA C 136 52.828 -14.087 -29.557 1.00 0.00 H new ATOM 3723 N LYS C 137 54.068 -13.624 -26.838 1.00 0.00 N ATOM 3724 CA LYS C 137 54.111 -12.726 -25.664 1.00 0.00 C ATOM 3725 C LYS C 137 55.395 -12.837 -24.821 1.00 0.00 C ATOM 3726 O LYS C 137 55.737 -11.898 -24.105 1.00 0.00 O ATOM 3727 CB LYS C 137 52.886 -12.994 -24.769 1.00 0.00 C ATOM 3728 CG LYS C 137 51.542 -12.705 -25.459 1.00 0.00 C ATOM 3729 CD LYS C 137 50.378 -12.932 -24.483 1.00 0.00 C ATOM 3730 CE LYS C 137 49.035 -12.625 -25.156 1.00 0.00 C ATOM 3731 NZ LYS C 137 47.900 -12.802 -24.212 1.00 0.00 N1+ ATOM 0 H LYS C 137 53.215 -14.183 -26.857 1.00 0.00 H new ATOM 0 HA LYS C 137 54.100 -11.711 -26.062 1.00 0.00 H new ATOM 0 HB2 LYS C 137 52.903 -14.035 -24.447 1.00 0.00 H new ATOM 0 HB3 LYS C 137 52.962 -12.382 -23.871 1.00 0.00 H new ATOM 0 HG2 LYS C 137 51.526 -11.677 -25.821 1.00 0.00 H new ATOM 0 HG3 LYS C 137 51.426 -13.351 -26.329 1.00 0.00 H new ATOM 0 HD2 LYS C 137 50.387 -13.964 -24.133 1.00 0.00 H new ATOM 0 HD3 LYS C 137 50.504 -12.297 -23.606 1.00 0.00 H new ATOM 0 HE2 LYS C 137 49.041 -11.602 -25.532 1.00 0.00 H new ATOM 0 HE3 LYS C 137 48.900 -13.280 -26.016 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 47.007 -12.586 -24.699 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 47.881 -13.785 -23.872 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 48.017 -12.159 -23.403 1.00 0.00 H new ATOM 3745 N ASP C 138 56.098 -13.965 -24.910 1.00 0.00 N ATOM 3746 CA ASP C 138 57.341 -14.278 -24.198 1.00 0.00 C ATOM 3747 C ASP C 138 58.455 -14.801 -25.135 1.00 0.00 C ATOM 3748 O ASP C 138 59.502 -15.254 -24.666 1.00 0.00 O ATOM 3749 CB ASP C 138 56.981 -15.305 -23.117 1.00 0.00 C ATOM 3750 CG ASP C 138 58.031 -15.405 -21.995 1.00 0.00 C ATOM 3751 OD1 ASP C 138 58.423 -14.355 -21.428 1.00 0.00 O1- ATOM 3752 OD2 ASP C 138 58.425 -16.539 -21.631 1.00 0.00 O ATOM 0 H ASP C 138 55.800 -14.730 -25.515 1.00 0.00 H new ATOM 0 HA ASP C 138 57.755 -13.371 -23.757 1.00 0.00 H new ATOM 0 HB2 ASP C 138 56.018 -15.040 -22.681 1.00 0.00 H new ATOM 0 HB3 ASP C 138 56.862 -16.284 -23.581 1.00 0.00 H new ATOM 3757 N CYS C 139 58.241 -14.747 -26.459 1.00 0.00 N ATOM 3758 CA CYS C 139 59.172 -15.217 -27.484 1.00 0.00 C ATOM 3759 C CYS C 139 60.589 -14.603 -27.360 1.00 0.00 C ATOM 3760 O CYS C 139 60.718 -13.370 -27.394 1.00 0.00 O ATOM 3761 CB CYS C 139 58.529 -14.921 -28.841 1.00 0.00 C ATOM 3762 SG CYS C 139 59.669 -15.314 -30.187 1.00 0.00 S ATOM 0 H CYS C 139 57.384 -14.361 -26.854 1.00 0.00 H new ATOM 0 HA CYS C 139 59.339 -16.287 -27.360 1.00 0.00 H new ATOM 0 HB2 CYS C 139 57.614 -15.504 -28.951 1.00 0.00 H new ATOM 0 HB3 CYS C 139 58.245 -13.870 -28.893 1.00 0.00 H new ATOM 0 HG CYS C 139 59.738 -14.306 -31.005 1.00 0.00 H new ATOM 3767 N PRO C 140 61.664 -15.419 -27.263 1.00 0.00 N ATOM 3768 CA PRO C 140 63.039 -14.922 -27.160 1.00 0.00 C ATOM 3769 C PRO C 140 63.558 -14.308 -28.474 1.00 0.00 C ATOM 3770 O PRO C 140 64.646 -13.725 -28.500 1.00 0.00 O ATOM 3771 CB PRO C 140 63.868 -16.135 -26.724 1.00 0.00 C ATOM 3772 CG PRO C 140 63.122 -17.315 -27.344 1.00 0.00 C ATOM 3773 CD PRO C 140 61.659 -16.879 -27.284 1.00 0.00 C ATOM 0 HA PRO C 140 63.107 -14.102 -26.445 1.00 0.00 H new ATOM 0 HB2 PRO C 140 64.894 -16.072 -27.088 1.00 0.00 H new ATOM 0 HB3 PRO C 140 63.919 -16.218 -25.638 1.00 0.00 H new ATOM 0 HG2 PRO C 140 63.444 -17.501 -28.369 1.00 0.00 H new ATOM 0 HG3 PRO C 140 63.290 -18.235 -26.785 1.00 0.00 H new ATOM 0 HD2 PRO C 140 61.107 -17.253 -28.146 1.00 0.00 H new ATOM 0 HD3 PRO C 140 61.171 -17.278 -26.395 1.00 0.00 H new