USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 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 26 CYS SG : rot 180:sc= 1.07 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.0274 USER MOD Set 1.3: A 39 CYS SG : rot 140:sc= -0.025 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 1.15 (180deg=1.14) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.62) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -18.344 -7.091 -38.769 1.00 0.00 N ATOM 383 CA GLN A 25 -17.156 -6.532 -39.451 1.00 0.00 C ATOM 384 C GLN A 25 -16.726 -7.340 -40.691 1.00 0.00 C ATOM 385 O GLN A 25 -16.750 -8.572 -40.692 1.00 0.00 O ATOM 386 CB GLN A 25 -16.003 -6.383 -38.439 1.00 0.00 C ATOM 387 CG GLN A 25 -16.345 -5.358 -37.340 1.00 0.00 C ATOM 388 CD GLN A 25 -15.222 -5.148 -36.323 1.00 0.00 C ATOM 389 OE1 GLN A 25 -14.080 -4.858 -36.654 1.00 0.00 O ATOM 390 NE2 GLN A 25 -15.493 -5.283 -35.043 1.00 0.00 N ATOM 0 HA GLN A 25 -17.430 -5.549 -39.833 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -15.791 -7.350 -37.983 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -15.098 -6.071 -38.960 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -16.582 -4.403 -37.808 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -17.242 -5.687 -36.815 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -16.438 -5.524 -34.744 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -14.758 -5.146 -34.349 1.00 0.00 H new ATOM 399 N CYS A 26 -16.343 -6.644 -41.763 1.00 0.00 N ATOM 400 CA CYS A 26 -15.965 -7.192 -43.066 1.00 0.00 C ATOM 401 C CYS A 26 -14.635 -7.970 -43.088 1.00 0.00 C ATOM 402 O CYS A 26 -13.605 -7.482 -42.617 1.00 0.00 O ATOM 403 CB CYS A 26 -15.907 -5.995 -44.024 1.00 0.00 C ATOM 404 SG CYS A 26 -15.520 -6.540 -45.705 1.00 0.00 S ATOM 0 H CYS A 26 -16.285 -5.626 -41.744 1.00 0.00 H new ATOM 0 HA CYS A 26 -16.704 -7.939 -43.356 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.863 -5.471 -44.017 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.152 -5.286 -43.683 1.00 0.00 H new ATOM 0 HG CYS A 26 -15.479 -5.510 -46.497 1.00 0.00 H new ATOM 409 N ALA A 27 -14.629 -9.161 -43.697 1.00 0.00 N ATOM 410 CA ALA A 27 -13.406 -9.943 -43.900 1.00 0.00 C ATOM 411 C ALA A 27 -12.523 -9.409 -45.058 1.00 0.00 C ATOM 412 O ALA A 27 -11.347 -9.772 -45.131 1.00 0.00 O ATOM 413 CB ALA A 27 -13.794 -11.408 -44.141 1.00 0.00 C ATOM 0 H ALA A 27 -15.470 -9.608 -44.062 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.797 -9.853 -43.000 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.893 -12.003 -44.294 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -14.337 -11.788 -43.275 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.428 -11.476 -45.025 1.00 0.00 H new ATOM 419 N TYR A 28 -13.049 -8.559 -45.952 1.00 0.00 N ATOM 420 CA TYR A 28 -12.336 -8.027 -47.125 1.00 0.00 C ATOM 421 C TYR A 28 -11.681 -6.653 -46.886 1.00 0.00 C ATOM 422 O TYR A 28 -10.453 -6.561 -46.939 1.00 0.00 O ATOM 423 CB TYR A 28 -13.316 -7.985 -48.309 1.00 0.00 C ATOM 424 CG TYR A 28 -12.730 -7.520 -49.631 1.00 0.00 C ATOM 425 CD1 TYR A 28 -11.796 -8.325 -50.306 1.00 0.00 C ATOM 426 CD2 TYR A 28 -13.143 -6.301 -50.205 1.00 0.00 C ATOM 427 CE1 TYR A 28 -11.280 -7.923 -51.552 1.00 0.00 C ATOM 428 CE2 TYR A 28 -12.635 -5.896 -51.455 1.00 0.00 C ATOM 429 CZ TYR A 28 -11.705 -6.710 -52.137 1.00 0.00 C ATOM 430 OH TYR A 28 -11.207 -6.312 -53.338 1.00 0.00 O ATOM 0 H TYR A 28 -14.006 -8.213 -45.878 1.00 0.00 H new ATOM 0 HA TYR A 28 -11.502 -8.695 -47.343 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.733 -8.983 -48.448 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.145 -7.327 -48.048 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.473 -9.257 -49.866 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -13.852 -5.675 -49.684 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.558 -8.543 -52.062 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.957 -4.962 -51.892 1.00 0.00 H new ATOM 0 HH TYR A 28 -11.610 -5.455 -53.591 1.00 0.00 H new ATOM 440 N CYS A 29 -12.456 -5.594 -46.603 1.00 0.00 N ATOM 441 CA CYS A 29 -11.929 -4.230 -46.419 1.00 0.00 C ATOM 442 C CYS A 29 -11.744 -3.804 -44.941 1.00 0.00 C ATOM 443 O CYS A 29 -11.140 -2.762 -44.660 1.00 0.00 O ATOM 444 CB CYS A 29 -12.801 -3.253 -47.222 1.00 0.00 C ATOM 445 SG CYS A 29 -14.173 -2.634 -46.227 1.00 0.00 S ATOM 0 H CYS A 29 -13.468 -5.658 -46.495 1.00 0.00 H new ATOM 0 HA CYS A 29 -10.910 -4.212 -46.806 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -12.192 -2.417 -47.567 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -13.189 -3.753 -48.110 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.886 -1.810 -46.936 1.00 0.00 H new ATOM 450 N LYS A 30 -12.237 -4.632 -44.009 1.00 0.00 N ATOM 451 CA LYS A 30 -12.171 -4.487 -42.540 1.00 0.00 C ATOM 452 C LYS A 30 -13.121 -3.433 -41.931 1.00 0.00 C ATOM 453 O LYS A 30 -13.064 -3.196 -40.723 1.00 0.00 O ATOM 454 CB LYS A 30 -10.713 -4.376 -42.032 1.00 0.00 C ATOM 455 CG LYS A 30 -9.659 -5.274 -42.719 1.00 0.00 C ATOM 456 CD LYS A 30 -9.979 -6.779 -42.781 1.00 0.00 C ATOM 457 CE LYS A 30 -8.818 -7.494 -43.490 1.00 0.00 C ATOM 458 NZ LYS A 30 -9.064 -8.947 -43.691 1.00 0.00 N1+ ATOM 0 H LYS A 30 -12.729 -5.484 -44.277 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.573 -5.423 -42.153 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.395 -3.339 -42.139 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.708 -4.603 -40.966 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.514 -4.913 -43.737 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.710 -5.147 -42.198 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.114 -7.180 -41.776 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.912 -6.946 -43.319 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.646 -7.023 -44.458 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.907 -7.363 -42.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.270 -9.364 -44.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.150 -9.416 -42.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.944 -9.079 -44.229 1.00 0.00 H new ATOM 472 N GLU A 31 -14.011 -2.821 -42.722 1.00 0.00 N ATOM 473 CA GLU A 31 -15.043 -1.882 -42.230 1.00 0.00 C ATOM 474 C GLU A 31 -16.107 -2.588 -41.356 1.00 0.00 C ATOM 475 O GLU A 31 -16.155 -3.819 -41.276 1.00 0.00 O ATOM 476 CB GLU A 31 -15.727 -1.167 -43.417 1.00 0.00 C ATOM 477 CG GLU A 31 -14.868 -0.046 -44.022 1.00 0.00 C ATOM 478 CD GLU A 31 -14.801 1.184 -43.095 1.00 0.00 C ATOM 479 OE1 GLU A 31 -15.722 2.035 -43.141 1.00 0.00 O ATOM 480 OE2 GLU A 31 -13.830 1.309 -42.309 1.00 0.00 O1- ATOM 0 H GLU A 31 -14.040 -2.961 -43.732 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.537 -1.147 -41.603 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.956 -1.899 -44.191 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.677 -0.749 -43.083 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.860 -0.419 -44.206 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.280 0.248 -44.987 1.00 0.00 H new ATOM 487 N LYS A 32 -16.989 -1.806 -40.714 1.00 0.00 N ATOM 488 CA LYS A 32 -18.078 -2.295 -39.846 1.00 0.00 C ATOM 489 C LYS A 32 -19.473 -2.002 -40.413 1.00 0.00 C ATOM 490 O LYS A 32 -19.645 -1.125 -41.263 1.00 0.00 O ATOM 491 CB LYS A 32 -17.893 -1.754 -38.414 1.00 0.00 C ATOM 492 CG LYS A 32 -18.066 -0.230 -38.287 1.00 0.00 C ATOM 493 CD LYS A 32 -17.859 0.221 -36.832 1.00 0.00 C ATOM 494 CE LYS A 32 -17.931 1.747 -36.668 1.00 0.00 C ATOM 495 NZ LYS A 32 -19.303 2.283 -36.885 1.00 0.00 N1+ ATOM 0 H LYS A 32 -16.966 -0.789 -40.785 1.00 0.00 H new ATOM 0 HA LYS A 32 -18.014 -3.383 -39.810 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -18.610 -2.246 -37.757 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -16.898 -2.026 -38.061 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -17.352 0.277 -38.935 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -19.062 0.057 -38.624 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -18.616 -0.244 -36.201 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -16.890 -0.133 -36.481 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -17.594 2.017 -35.667 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -17.246 2.217 -37.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -19.296 3.316 -36.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -19.618 2.051 -37.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -19.955 1.857 -36.196 1.00 0.00 H new ATOM 509 N GLY A 33 -20.467 -2.752 -39.940 1.00 0.00 N ATOM 510 CA GLY A 33 -21.876 -2.661 -40.346 1.00 0.00 C ATOM 511 C GLY A 33 -22.281 -3.645 -41.456 1.00 0.00 C ATOM 512 O GLY A 33 -23.454 -3.686 -41.836 1.00 0.00 O ATOM 0 H GLY A 33 -20.310 -3.471 -39.234 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.505 -2.837 -39.474 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.079 -1.645 -40.686 1.00 0.00 H new ATOM 516 N HIS A 34 -21.331 -4.422 -41.990 1.00 0.00 N ATOM 517 CA HIS A 34 -21.527 -5.398 -43.070 1.00 0.00 C ATOM 518 C HIS A 34 -20.415 -6.470 -43.094 1.00 0.00 C ATOM 519 O HIS A 34 -19.442 -6.397 -42.340 1.00 0.00 O ATOM 520 CB HIS A 34 -21.591 -4.649 -44.419 1.00 0.00 C ATOM 521 CG HIS A 34 -20.329 -3.904 -44.787 1.00 0.00 C ATOM 522 ND1 HIS A 34 -20.099 -2.554 -44.628 1.00 0.00 N ATOM 523 CD2 HIS A 34 -19.212 -4.431 -45.379 1.00 0.00 C ATOM 524 CE1 HIS A 34 -18.876 -2.278 -45.114 1.00 0.00 C ATOM 525 NE2 HIS A 34 -18.294 -3.395 -45.580 1.00 0.00 N ATOM 0 H HIS A 34 -20.364 -4.387 -41.668 1.00 0.00 H new ATOM 0 HA HIS A 34 -22.465 -5.924 -42.892 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -21.816 -5.367 -45.208 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -22.419 -3.941 -44.387 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -19.065 -5.467 -45.645 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -18.425 -1.297 -45.128 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -17.367 -3.472 -45.998 1.00 0.00 H new ATOM 533 N TRP A 35 -20.555 -7.453 -43.988 1.00 0.00 N ATOM 534 CA TRP A 35 -19.612 -8.554 -44.250 1.00 0.00 C ATOM 535 C TRP A 35 -19.037 -8.427 -45.671 1.00 0.00 C ATOM 536 O TRP A 35 -19.636 -7.773 -46.524 1.00 0.00 O ATOM 537 CB TRP A 35 -20.359 -9.897 -44.153 1.00 0.00 C ATOM 538 CG TRP A 35 -20.786 -10.403 -42.813 1.00 0.00 C ATOM 539 CD1 TRP A 35 -20.805 -9.698 -41.665 1.00 0.00 C ATOM 540 CD2 TRP A 35 -21.359 -11.707 -42.487 1.00 0.00 C ATOM 541 NE1 TRP A 35 -21.341 -10.467 -40.652 1.00 0.00 N ATOM 542 CE2 TRP A 35 -21.715 -11.712 -41.105 1.00 0.00 C ATOM 543 CE3 TRP A 35 -21.658 -12.869 -43.232 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -22.345 -12.804 -40.492 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -22.300 -13.969 -42.629 1.00 0.00 C ATOM 546 CH2 TRP A 35 -22.646 -13.937 -41.267 1.00 0.00 C ATOM 0 H TRP A 35 -21.379 -7.508 -44.587 1.00 0.00 H new ATOM 0 HA TRP A 35 -18.806 -8.509 -43.518 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -21.252 -9.820 -44.774 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -19.722 -10.659 -44.603 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -20.453 -8.683 -41.554 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -21.447 -10.152 -39.688 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -21.391 -12.915 -44.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -22.595 -12.775 -39.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -22.528 -14.845 -43.219 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -23.143 -14.783 -40.816 1.00 0.00 H new ATOM 557 N ALA A 36 -17.930 -9.117 -45.961 1.00 0.00 N ATOM 558 CA ALA A 36 -17.295 -9.168 -47.285 1.00 0.00 C ATOM 559 C ALA A 36 -18.294 -9.536 -48.394 1.00 0.00 C ATOM 560 O ALA A 36 -18.296 -8.942 -49.473 1.00 0.00 O ATOM 561 CB ALA A 36 -16.145 -10.181 -47.228 1.00 0.00 C ATOM 0 H ALA A 36 -17.435 -9.672 -45.263 1.00 0.00 H new ATOM 0 HA ALA A 36 -16.915 -8.177 -47.533 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -15.659 -10.235 -48.202 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -15.420 -9.866 -46.478 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -16.538 -11.163 -46.964 1.00 0.00 H new ATOM 567 N LYS A 37 -19.188 -10.487 -48.087 1.00 0.00 N ATOM 568 CA LYS A 37 -20.270 -10.991 -48.952 1.00 0.00 C ATOM 569 C LYS A 37 -21.215 -9.892 -49.482 1.00 0.00 C ATOM 570 O LYS A 37 -21.910 -10.110 -50.473 1.00 0.00 O ATOM 571 CB LYS A 37 -21.048 -12.087 -48.191 1.00 0.00 C ATOM 572 CG LYS A 37 -20.184 -13.186 -47.528 1.00 0.00 C ATOM 573 CD LYS A 37 -19.242 -13.915 -48.503 1.00 0.00 C ATOM 574 CE LYS A 37 -18.488 -15.081 -47.843 1.00 0.00 C ATOM 575 NZ LYS A 37 -17.407 -14.635 -46.925 1.00 0.00 N1+ ATOM 0 H LYS A 37 -19.177 -10.952 -47.179 1.00 0.00 H new ATOM 0 HA LYS A 37 -19.806 -11.409 -49.845 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -21.650 -11.609 -47.419 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -21.740 -12.564 -48.885 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -19.590 -12.736 -46.733 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -20.842 -13.918 -47.059 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -19.821 -14.293 -49.346 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -18.521 -13.203 -48.905 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -19.197 -15.695 -47.288 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -18.058 -15.713 -48.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.937 -15.466 -46.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -16.712 -14.072 -47.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -17.815 -14.055 -46.164 1.00 0.00 H new ATOM 589 N ASP A 38 -21.225 -8.722 -48.839 1.00 0.00 N ATOM 590 CA ASP A 38 -22.025 -7.537 -49.162 1.00 0.00 C ATOM 591 C ASP A 38 -21.193 -6.228 -49.160 1.00 0.00 C ATOM 592 O ASP A 38 -21.758 -5.132 -49.119 1.00 0.00 O ATOM 593 CB ASP A 38 -23.155 -7.485 -48.123 1.00 0.00 C ATOM 594 CG ASP A 38 -24.349 -6.614 -48.558 1.00 0.00 C ATOM 595 OD1 ASP A 38 -24.832 -6.764 -49.707 1.00 0.00 O ATOM 596 OD2 ASP A 38 -24.852 -5.816 -47.730 1.00 0.00 O1- ATOM 0 H ASP A 38 -20.634 -8.566 -48.023 1.00 0.00 H new ATOM 0 HA ASP A 38 -22.416 -7.615 -50.176 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -23.506 -8.498 -47.929 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -22.757 -7.100 -47.184 1.00 0.00 H new ATOM 601 N CYS A 39 -19.854 -6.325 -49.171 1.00 0.00 N ATOM 602 CA CYS A 39 -18.933 -5.187 -49.105 1.00 0.00 C ATOM 603 C CYS A 39 -19.153 -4.139 -50.230 1.00 0.00 C ATOM 604 O CYS A 39 -19.188 -4.507 -51.414 1.00 0.00 O ATOM 605 CB CYS A 39 -17.513 -5.755 -49.092 1.00 0.00 C ATOM 606 SG CYS A 39 -16.294 -4.432 -49.265 1.00 0.00 S ATOM 0 H CYS A 39 -19.373 -7.223 -49.228 1.00 0.00 H new ATOM 0 HA CYS A 39 -19.123 -4.620 -48.194 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.341 -6.296 -48.161 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.396 -6.473 -49.904 1.00 0.00 H new ATOM 0 HG CYS A 39 -15.285 -4.666 -48.479 1.00 0.00 H new ATOM 611 N PRO A 40 -19.260 -2.829 -49.905 1.00 0.00 N ATOM 612 CA PRO A 40 -19.473 -1.770 -50.897 1.00 0.00 C ATOM 613 C PRO A 40 -18.242 -1.507 -51.782 1.00 0.00 C ATOM 614 O PRO A 40 -18.352 -0.820 -52.802 1.00 0.00 O ATOM 615 CB PRO A 40 -19.866 -0.533 -50.083 1.00 0.00 C ATOM 616 CG PRO A 40 -19.124 -0.730 -48.763 1.00 0.00 C ATOM 617 CD PRO A 40 -19.144 -2.246 -48.572 1.00 0.00 C ATOM 0 HA PRO A 40 -20.247 -2.058 -51.608 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -19.564 0.389 -50.581 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -20.944 -0.476 -49.934 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -18.106 -0.344 -48.812 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -19.621 -0.214 -47.941 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -18.235 -2.587 -48.077 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -19.981 -2.547 -47.943 1.00 0.00 H new