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 29 CYS SG : rot 180:sc= -0.0883 USER MOD Set 1.2: A 39 CYS SG : rot -161:sc= 0.0331 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 26 CYS SG : rot 21:sc= 0.987 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.923 K(o=-0.92,f=-2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -11.453 -12.840 -44.639 1.00 0.00 N ATOM 383 CA GLN A 25 -11.925 -12.178 -45.868 1.00 0.00 C ATOM 384 C GLN A 25 -13.459 -12.173 -45.977 1.00 0.00 C ATOM 385 O GLN A 25 -14.127 -13.003 -45.361 1.00 0.00 O ATOM 386 CB GLN A 25 -11.309 -12.867 -47.096 1.00 0.00 C ATOM 387 CG GLN A 25 -9.812 -12.548 -47.240 1.00 0.00 C ATOM 388 CD GLN A 25 -9.130 -13.311 -48.377 1.00 0.00 C ATOM 389 OE1 GLN A 25 -9.734 -14.033 -49.159 1.00 0.00 O ATOM 390 NE2 GLN A 25 -7.827 -13.183 -48.514 1.00 0.00 N ATOM 0 HA GLN A 25 -11.603 -11.137 -45.826 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.444 -13.945 -47.013 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.837 -12.547 -47.995 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.692 -11.478 -47.408 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.307 -12.782 -46.303 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.303 -12.586 -47.874 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.341 -13.680 -49.260 1.00 0.00 H new ATOM 399 N CYS A 26 -14.023 -11.260 -46.773 1.00 0.00 N ATOM 400 CA CYS A 26 -15.463 -11.120 -46.992 1.00 0.00 C ATOM 401 C CYS A 26 -15.952 -11.877 -48.242 1.00 0.00 C ATOM 402 O CYS A 26 -15.439 -11.680 -49.346 1.00 0.00 O ATOM 403 CB CYS A 26 -15.768 -9.623 -47.108 1.00 0.00 C ATOM 404 SG CYS A 26 -17.517 -9.412 -47.528 1.00 0.00 S ATOM 0 H CYS A 26 -13.473 -10.579 -47.297 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.996 -11.565 -46.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -15.542 -9.118 -46.169 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.139 -9.168 -47.873 1.00 0.00 H new ATOM 0 HG CYS A 26 -18.174 -10.485 -47.202 1.00 0.00 H new ATOM 409 N ALA A 27 -16.986 -12.710 -48.082 1.00 0.00 N ATOM 410 CA ALA A 27 -17.610 -13.443 -49.187 1.00 0.00 C ATOM 411 C ALA A 27 -18.527 -12.582 -50.095 1.00 0.00 C ATOM 412 O ALA A 27 -19.029 -13.110 -51.088 1.00 0.00 O ATOM 413 CB ALA A 27 -18.367 -14.642 -48.600 1.00 0.00 C ATOM 0 H ALA A 27 -17.416 -12.895 -47.176 1.00 0.00 H new ATOM 0 HA ALA A 27 -16.814 -13.774 -49.854 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.840 -15.203 -49.406 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.669 -15.289 -48.069 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -19.131 -14.287 -47.908 1.00 0.00 H new ATOM 419 N TYR A 28 -18.754 -11.293 -49.783 1.00 0.00 N ATOM 420 CA TYR A 28 -19.620 -10.377 -50.549 1.00 0.00 C ATOM 421 C TYR A 28 -18.876 -9.275 -51.326 1.00 0.00 C ATOM 422 O TYR A 28 -19.367 -8.837 -52.367 1.00 0.00 O ATOM 423 CB TYR A 28 -20.626 -9.724 -49.592 1.00 0.00 C ATOM 424 CG TYR A 28 -21.751 -8.914 -50.240 1.00 0.00 C ATOM 425 CD1 TYR A 28 -22.321 -9.304 -51.470 1.00 0.00 C ATOM 426 CD2 TYR A 28 -22.237 -7.755 -49.603 1.00 0.00 C ATOM 427 CE1 TYR A 28 -23.327 -8.533 -52.079 1.00 0.00 C ATOM 428 CE2 TYR A 28 -23.257 -6.982 -50.196 1.00 0.00 C ATOM 429 CZ TYR A 28 -23.800 -7.366 -51.441 1.00 0.00 C ATOM 430 OH TYR A 28 -24.779 -6.612 -52.012 1.00 0.00 O ATOM 0 H TYR A 28 -18.329 -10.848 -48.970 1.00 0.00 H new ATOM 0 HA TYR A 28 -20.110 -10.992 -51.304 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -21.076 -10.507 -48.982 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -20.078 -9.068 -48.915 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -21.980 -10.209 -51.951 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -21.824 -7.455 -48.651 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -23.737 -8.833 -53.032 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -23.622 -6.096 -49.697 1.00 0.00 H new ATOM 0 HH TYR A 28 -24.982 -5.847 -51.434 1.00 0.00 H new ATOM 440 N CYS A 29 -17.707 -8.815 -50.861 1.00 0.00 N ATOM 441 CA CYS A 29 -16.908 -7.783 -51.553 1.00 0.00 C ATOM 442 C CYS A 29 -15.404 -8.110 -51.724 1.00 0.00 C ATOM 443 O CYS A 29 -14.680 -7.358 -52.386 1.00 0.00 O ATOM 444 CB CYS A 29 -17.142 -6.420 -50.885 1.00 0.00 C ATOM 445 SG CYS A 29 -15.962 -6.154 -49.541 1.00 0.00 S ATOM 0 H CYS A 29 -17.284 -9.145 -49.994 1.00 0.00 H new ATOM 0 HA CYS A 29 -17.268 -7.754 -52.581 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -17.043 -5.625 -51.625 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -18.159 -6.370 -50.497 1.00 0.00 H new ATOM 0 HG CYS A 29 -16.180 -4.994 -48.995 1.00 0.00 H new ATOM 450 N LYS A 30 -14.944 -9.241 -51.167 1.00 0.00 N ATOM 451 CA LYS A 30 -13.562 -9.761 -51.224 1.00 0.00 C ATOM 452 C LYS A 30 -12.528 -8.982 -50.386 1.00 0.00 C ATOM 453 O LYS A 30 -11.343 -9.317 -50.437 1.00 0.00 O ATOM 454 CB LYS A 30 -13.096 -10.003 -52.678 1.00 0.00 C ATOM 455 CG LYS A 30 -14.138 -10.709 -53.569 1.00 0.00 C ATOM 456 CD LYS A 30 -13.534 -11.064 -54.935 1.00 0.00 C ATOM 457 CE LYS A 30 -14.583 -11.584 -55.929 1.00 0.00 C ATOM 458 NZ LYS A 30 -15.453 -10.498 -56.449 1.00 0.00 N1+ ATOM 0 H LYS A 30 -15.559 -9.855 -50.633 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.613 -10.730 -50.728 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.839 -9.045 -53.129 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.185 -10.601 -52.660 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.491 -11.615 -53.076 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.004 -10.062 -53.706 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.048 -10.182 -55.353 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.761 -11.820 -54.800 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.079 -12.074 -56.762 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.200 -12.339 -55.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.145 -10.896 -57.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.955 -10.046 -55.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.869 -9.790 -56.938 1.00 0.00 H new ATOM 472 N GLU A 31 -12.936 -7.977 -49.600 1.00 0.00 N ATOM 473 CA GLU A 31 -12.030 -7.242 -48.694 1.00 0.00 C ATOM 474 C GLU A 31 -11.431 -8.174 -47.614 1.00 0.00 C ATOM 475 O GLU A 31 -11.997 -9.229 -47.315 1.00 0.00 O ATOM 476 CB GLU A 31 -12.794 -6.087 -48.002 1.00 0.00 C ATOM 477 CG GLU A 31 -11.944 -5.075 -47.212 1.00 0.00 C ATOM 478 CD GLU A 31 -10.783 -4.497 -48.041 1.00 0.00 C ATOM 479 OE1 GLU A 31 -9.714 -5.150 -48.105 1.00 0.00 O ATOM 480 OE2 GLU A 31 -10.931 -3.398 -48.629 1.00 0.00 O1- ATOM 0 H GLU A 31 -13.901 -7.648 -49.571 1.00 0.00 H new ATOM 0 HA GLU A 31 -11.215 -6.841 -49.296 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.352 -5.542 -48.764 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.526 -6.522 -47.321 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.582 -4.260 -46.870 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -11.543 -5.560 -46.322 1.00 0.00 H new ATOM 487 N LYS A 32 -10.327 -7.758 -46.979 1.00 0.00 N ATOM 488 CA LYS A 32 -9.673 -8.457 -45.858 1.00 0.00 C ATOM 489 C LYS A 32 -9.790 -7.629 -44.568 1.00 0.00 C ATOM 490 O LYS A 32 -9.589 -6.412 -44.575 1.00 0.00 O ATOM 491 CB LYS A 32 -8.222 -8.827 -46.220 1.00 0.00 C ATOM 492 CG LYS A 32 -7.296 -7.627 -46.490 1.00 0.00 C ATOM 493 CD LYS A 32 -5.886 -8.085 -46.881 1.00 0.00 C ATOM 494 CE LYS A 32 -4.993 -6.863 -47.130 1.00 0.00 C ATOM 495 NZ LYS A 32 -3.610 -7.258 -47.505 1.00 0.00 N1+ ATOM 0 H LYS A 32 -9.846 -6.897 -47.238 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.188 -9.399 -45.667 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.799 -9.418 -45.407 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.235 -9.464 -47.104 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.715 -7.014 -47.288 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.243 -6.999 -45.600 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.461 -8.702 -46.089 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.930 -8.703 -47.778 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.425 -6.253 -47.923 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.964 -6.245 -46.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.037 -6.405 -47.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.189 -7.819 -46.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.635 -7.827 -48.375 1.00 0.00 H new ATOM 509 N GLY A 33 -10.145 -8.289 -43.468 1.00 0.00 N ATOM 510 CA GLY A 33 -10.343 -7.699 -42.137 1.00 0.00 C ATOM 511 C GLY A 33 -11.774 -7.816 -41.589 1.00 0.00 C ATOM 512 O GLY A 33 -12.007 -7.434 -40.442 1.00 0.00 O ATOM 0 H GLY A 33 -10.311 -9.295 -43.476 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.660 -8.179 -41.436 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.069 -6.645 -42.177 1.00 0.00 H new ATOM 516 N HIS A 34 -12.731 -8.331 -42.370 1.00 0.00 N ATOM 517 CA HIS A 34 -14.138 -8.526 -41.982 1.00 0.00 C ATOM 518 C HIS A 34 -14.819 -9.623 -42.829 1.00 0.00 C ATOM 519 O HIS A 34 -14.274 -10.061 -43.841 1.00 0.00 O ATOM 520 CB HIS A 34 -14.904 -7.188 -42.076 1.00 0.00 C ATOM 521 CG HIS A 34 -15.146 -6.658 -43.471 1.00 0.00 C ATOM 522 ND1 HIS A 34 -14.302 -5.848 -44.207 1.00 0.00 N ATOM 523 CD2 HIS A 34 -16.295 -6.799 -44.202 1.00 0.00 C ATOM 524 CE1 HIS A 34 -14.933 -5.516 -45.350 1.00 0.00 C ATOM 525 NE2 HIS A 34 -16.143 -6.084 -45.387 1.00 0.00 N ATOM 0 H HIS A 34 -12.543 -8.635 -43.325 1.00 0.00 H new ATOM 0 HA HIS A 34 -14.160 -8.868 -40.947 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -15.868 -7.309 -41.583 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -14.351 -6.435 -41.514 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -13.365 -5.553 -43.933 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -17.167 -7.366 -43.910 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.522 -4.884 -46.123 1.00 0.00 H new ATOM 533 N TRP A 35 -16.022 -10.050 -42.430 1.00 0.00 N ATOM 534 CA TRP A 35 -16.857 -11.047 -43.126 1.00 0.00 C ATOM 535 C TRP A 35 -18.067 -10.376 -43.791 1.00 0.00 C ATOM 536 O TRP A 35 -18.433 -9.257 -43.432 1.00 0.00 O ATOM 537 CB TRP A 35 -17.386 -12.072 -42.103 1.00 0.00 C ATOM 538 CG TRP A 35 -16.522 -13.246 -41.762 1.00 0.00 C ATOM 539 CD1 TRP A 35 -15.188 -13.230 -41.536 1.00 0.00 C ATOM 540 CD2 TRP A 35 -16.943 -14.634 -41.572 1.00 0.00 C ATOM 541 NE1 TRP A 35 -14.762 -14.502 -41.203 1.00 0.00 N ATOM 542 CE2 TRP A 35 -15.804 -15.406 -41.197 1.00 0.00 C ATOM 543 CE3 TRP A 35 -18.176 -15.318 -41.676 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -15.887 -16.777 -40.912 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -18.270 -16.698 -41.402 1.00 0.00 C ATOM 546 CH2 TRP A 35 -17.130 -17.424 -41.012 1.00 0.00 C ATOM 0 H TRP A 35 -16.462 -9.699 -41.580 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.245 -11.532 -43.886 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -17.601 -11.537 -41.178 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -18.335 -12.455 -42.477 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -14.554 -12.358 -41.605 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -13.795 -14.743 -40.988 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -19.061 -14.774 -41.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -15.006 -17.329 -40.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -19.222 -17.200 -41.492 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -17.210 -18.478 -40.790 1.00 0.00 H new ATOM 557 N ALA A 36 -18.767 -11.082 -44.689 1.00 0.00 N ATOM 558 CA ALA A 36 -20.004 -10.604 -45.318 1.00 0.00 C ATOM 559 C ALA A 36 -21.032 -10.128 -44.271 1.00 0.00 C ATOM 560 O ALA A 36 -21.725 -9.131 -44.484 1.00 0.00 O ATOM 561 CB ALA A 36 -20.564 -11.714 -46.216 1.00 0.00 C ATOM 0 H ALA A 36 -18.487 -12.011 -45.002 1.00 0.00 H new ATOM 0 HA ALA A 36 -19.782 -9.732 -45.932 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -21.484 -11.370 -46.689 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.832 -11.964 -46.984 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -20.774 -12.598 -45.614 1.00 0.00 H new ATOM 567 N LYS A 37 -21.077 -10.797 -43.107 1.00 0.00 N ATOM 568 CA LYS A 37 -21.904 -10.473 -41.926 1.00 0.00 C ATOM 569 C LYS A 37 -21.717 -9.031 -41.407 1.00 0.00 C ATOM 570 O LYS A 37 -22.553 -8.535 -40.653 1.00 0.00 O ATOM 571 CB LYS A 37 -21.564 -11.460 -40.788 1.00 0.00 C ATOM 572 CG LYS A 37 -21.840 -12.938 -41.123 1.00 0.00 C ATOM 573 CD LYS A 37 -21.490 -13.836 -39.924 1.00 0.00 C ATOM 574 CE LYS A 37 -21.771 -15.313 -40.236 1.00 0.00 C ATOM 575 NZ LYS A 37 -21.465 -16.185 -39.069 1.00 0.00 N1+ ATOM 0 H LYS A 37 -20.505 -11.627 -42.953 1.00 0.00 H new ATOM 0 HA LYS A 37 -22.944 -10.560 -42.242 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -20.511 -11.349 -40.530 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -22.139 -11.187 -39.903 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -22.889 -13.067 -41.388 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -21.253 -13.236 -41.992 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -20.438 -13.710 -39.666 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -22.070 -13.528 -39.054 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -22.817 -15.434 -40.517 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -21.173 -15.625 -41.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -21.666 -17.176 -39.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -20.461 -16.087 -38.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -22.054 -15.902 -38.260 1.00 0.00 H new ATOM 589 N ASP A 38 -20.630 -8.371 -41.806 1.00 0.00 N ATOM 590 CA ASP A 38 -20.216 -7.021 -41.413 1.00 0.00 C ATOM 591 C ASP A 38 -19.896 -6.106 -42.620 1.00 0.00 C ATOM 592 O ASP A 38 -19.367 -5.006 -42.431 1.00 0.00 O ATOM 593 CB ASP A 38 -18.948 -7.145 -40.551 1.00 0.00 C ATOM 594 CG ASP A 38 -19.079 -8.112 -39.372 1.00 0.00 C ATOM 595 OD1 ASP A 38 -19.730 -7.770 -38.358 1.00 0.00 O ATOM 596 OD2 ASP A 38 -18.502 -9.221 -39.432 1.00 0.00 O1- ATOM 0 H ASP A 38 -19.969 -8.793 -42.458 1.00 0.00 H new ATOM 0 HA ASP A 38 -21.046 -6.566 -40.873 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -18.123 -7.472 -41.184 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -18.685 -6.159 -40.169 1.00 0.00 H new ATOM 601 N CYS A 39 -20.162 -6.552 -43.856 1.00 0.00 N ATOM 602 CA CYS A 39 -19.787 -5.828 -45.074 1.00 0.00 C ATOM 603 C CYS A 39 -20.285 -4.360 -45.157 1.00 0.00 C ATOM 604 O CYS A 39 -21.487 -4.108 -44.989 1.00 0.00 O ATOM 605 CB CYS A 39 -20.225 -6.681 -46.260 1.00 0.00 C ATOM 606 SG CYS A 39 -19.752 -5.858 -47.802 1.00 0.00 S ATOM 0 H CYS A 39 -20.647 -7.431 -44.037 1.00 0.00 H new ATOM 0 HA CYS A 39 -18.705 -5.693 -45.074 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -19.762 -7.666 -46.204 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -21.304 -6.834 -46.233 1.00 0.00 H new ATOM 0 HG CYS A 39 -20.454 -6.340 -48.784 1.00 0.00 H new ATOM 611 N PRO A 40 -19.403 -3.376 -45.453 1.00 0.00 N ATOM 612 CA PRO A 40 -19.782 -1.969 -45.557 1.00 0.00 C ATOM 613 C PRO A 40 -20.664 -1.670 -46.778 1.00 0.00 C ATOM 614 O PRO A 40 -21.335 -0.634 -46.797 1.00 0.00 O ATOM 615 CB PRO A 40 -18.468 -1.183 -45.584 1.00 0.00 C ATOM 616 CG PRO A 40 -17.493 -2.159 -46.235 1.00 0.00 C ATOM 617 CD PRO A 40 -17.978 -3.518 -45.732 1.00 0.00 C ATOM 0 HA PRO A 40 -20.403 -1.677 -44.710 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -18.561 -0.262 -46.160 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -18.147 -0.901 -44.581 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -17.525 -2.096 -47.323 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.464 -1.962 -45.935 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -17.805 -4.292 -46.480 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -17.435 -3.815 -44.835 1.00 0.00 H new