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= 0.441 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.255 USER MOD Set 1.3: A 39 CYS SG : rot 168:sc= -0.147 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+ 157:sc= 1.05 (180deg=0.693) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.187 K(o=-0.19,f=-0.87) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -28.583 -12.053 -48.818 1.00 0.00 N ATOM 383 CA GLN A 25 -27.564 -11.019 -49.083 1.00 0.00 C ATOM 384 C GLN A 25 -26.119 -11.561 -49.092 1.00 0.00 C ATOM 385 O GLN A 25 -25.883 -12.719 -48.748 1.00 0.00 O ATOM 386 CB GLN A 25 -27.717 -9.884 -48.052 1.00 0.00 C ATOM 387 CG GLN A 25 -29.052 -9.141 -48.197 1.00 0.00 C ATOM 388 CD GLN A 25 -29.155 -7.980 -47.210 1.00 0.00 C ATOM 389 OE1 GLN A 25 -29.523 -8.147 -46.056 1.00 0.00 O ATOM 390 NE2 GLN A 25 -28.827 -6.771 -47.615 1.00 0.00 N ATOM 0 HA GLN A 25 -27.739 -10.642 -50.091 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -27.641 -10.297 -47.046 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -26.896 -9.177 -48.169 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -29.152 -8.765 -49.215 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -29.876 -9.835 -48.032 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -28.519 -6.621 -48.576 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -28.881 -5.984 -46.968 1.00 0.00 H new ATOM 399 N CYS A 26 -25.145 -10.722 -49.456 1.00 0.00 N ATOM 400 CA CYS A 26 -23.714 -11.036 -49.501 1.00 0.00 C ATOM 401 C CYS A 26 -22.932 -10.315 -48.388 1.00 0.00 C ATOM 402 O CYS A 26 -23.053 -9.100 -48.217 1.00 0.00 O ATOM 403 CB CYS A 26 -23.199 -10.625 -50.885 1.00 0.00 C ATOM 404 SG CYS A 26 -21.390 -10.748 -50.935 1.00 0.00 S ATOM 0 H CYS A 26 -25.341 -9.762 -49.740 1.00 0.00 H new ATOM 0 HA CYS A 26 -23.565 -12.103 -49.334 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -23.637 -11.266 -51.650 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -23.509 -9.604 -51.109 1.00 0.00 H new ATOM 0 HG CYS A 26 -20.964 -10.400 -52.113 1.00 0.00 H new ATOM 409 N ALA A 27 -22.094 -11.045 -47.646 1.00 0.00 N ATOM 410 CA ALA A 27 -21.256 -10.454 -46.601 1.00 0.00 C ATOM 411 C ALA A 27 -20.120 -9.559 -47.152 1.00 0.00 C ATOM 412 O ALA A 27 -19.724 -8.596 -46.490 1.00 0.00 O ATOM 413 CB ALA A 27 -20.687 -11.585 -45.734 1.00 0.00 C ATOM 0 H ALA A 27 -21.978 -12.053 -47.752 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.884 -9.791 -46.006 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -20.060 -11.162 -44.950 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -21.506 -12.144 -45.281 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.091 -12.254 -46.354 1.00 0.00 H new ATOM 419 N TYR A 28 -19.591 -9.839 -48.350 1.00 0.00 N ATOM 420 CA TYR A 28 -18.474 -9.078 -48.925 1.00 0.00 C ATOM 421 C TYR A 28 -18.870 -7.701 -49.486 1.00 0.00 C ATOM 422 O TYR A 28 -18.188 -6.720 -49.184 1.00 0.00 O ATOM 423 CB TYR A 28 -17.759 -9.925 -49.995 1.00 0.00 C ATOM 424 CG TYR A 28 -16.504 -9.314 -50.613 1.00 0.00 C ATOM 425 CD1 TYR A 28 -15.613 -8.531 -49.848 1.00 0.00 C ATOM 426 CD2 TYR A 28 -16.212 -9.555 -51.969 1.00 0.00 C ATOM 427 CE1 TYR A 28 -14.467 -7.965 -50.438 1.00 0.00 C ATOM 428 CE2 TYR A 28 -15.069 -8.991 -52.568 1.00 0.00 C ATOM 429 CZ TYR A 28 -14.197 -8.186 -51.806 1.00 0.00 C ATOM 430 OH TYR A 28 -13.103 -7.631 -52.396 1.00 0.00 O ATOM 0 H TYR A 28 -19.924 -10.597 -48.946 1.00 0.00 H new ATOM 0 HA TYR A 28 -17.792 -8.865 -48.102 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -17.490 -10.883 -49.550 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -18.468 -10.134 -50.796 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -15.812 -8.364 -48.800 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -16.871 -10.178 -52.555 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -13.795 -7.362 -49.845 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.860 -9.175 -53.611 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.074 -7.890 -53.341 1.00 0.00 H new ATOM 440 N CYS A 29 -19.957 -7.599 -50.266 1.00 0.00 N ATOM 441 CA CYS A 29 -20.369 -6.347 -50.924 1.00 0.00 C ATOM 442 C CYS A 29 -21.766 -5.796 -50.540 1.00 0.00 C ATOM 443 O CYS A 29 -22.133 -4.701 -50.977 1.00 0.00 O ATOM 444 CB CYS A 29 -20.198 -6.536 -52.439 1.00 0.00 C ATOM 445 SG CYS A 29 -21.699 -7.226 -53.157 1.00 0.00 S ATOM 0 H CYS A 29 -20.578 -8.385 -50.460 1.00 0.00 H new ATOM 0 HA CYS A 29 -19.717 -5.558 -50.551 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -19.969 -5.579 -52.908 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -19.355 -7.198 -52.637 1.00 0.00 H new ATOM 0 HG CYS A 29 -21.538 -7.377 -54.438 1.00 0.00 H new ATOM 450 N LYS A 30 -22.528 -6.525 -49.707 1.00 0.00 N ATOM 451 CA LYS A 30 -23.877 -6.175 -49.207 1.00 0.00 C ATOM 452 C LYS A 30 -25.010 -6.205 -50.257 1.00 0.00 C ATOM 453 O LYS A 30 -26.154 -5.888 -49.922 1.00 0.00 O ATOM 454 CB LYS A 30 -23.831 -4.909 -48.313 1.00 0.00 C ATOM 455 CG LYS A 30 -23.467 -5.189 -46.840 1.00 0.00 C ATOM 456 CD LYS A 30 -22.125 -5.886 -46.552 1.00 0.00 C ATOM 457 CE LYS A 30 -20.900 -5.105 -47.051 1.00 0.00 C ATOM 458 NZ LYS A 30 -19.642 -5.727 -46.565 1.00 0.00 N1+ ATOM 0 H LYS A 30 -22.207 -7.422 -49.343 1.00 0.00 H new ATOM 0 HA LYS A 30 -24.181 -6.998 -48.560 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -23.105 -4.210 -48.729 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -24.803 -4.417 -48.348 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -23.471 -4.238 -46.307 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -24.261 -5.799 -46.409 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -22.031 -6.043 -45.477 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -22.131 -6.871 -47.018 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -20.900 -5.078 -48.141 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.957 -4.072 -46.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -18.857 -5.457 -47.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.443 -5.398 -45.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.744 -6.762 -46.564 1.00 0.00 H new ATOM 472 N GLU A 31 -24.742 -6.647 -51.491 1.00 0.00 N ATOM 473 CA GLU A 31 -25.773 -6.882 -52.525 1.00 0.00 C ATOM 474 C GLU A 31 -26.675 -8.085 -52.152 1.00 0.00 C ATOM 475 O GLU A 31 -26.469 -8.734 -51.120 1.00 0.00 O ATOM 476 CB GLU A 31 -25.110 -7.113 -53.901 1.00 0.00 C ATOM 477 CG GLU A 31 -24.555 -5.823 -54.529 1.00 0.00 C ATOM 478 CD GLU A 31 -25.684 -4.883 -54.995 1.00 0.00 C ATOM 479 OE1 GLU A 31 -26.242 -5.099 -56.099 1.00 0.00 O ATOM 480 OE2 GLU A 31 -26.028 -3.923 -54.263 1.00 0.00 O1- ATOM 0 H GLU A 31 -23.796 -6.856 -51.809 1.00 0.00 H new ATOM 0 HA GLU A 31 -26.403 -5.994 -52.582 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -24.300 -7.834 -53.791 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.840 -7.555 -54.579 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -23.928 -5.306 -53.803 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -23.919 -6.076 -55.377 1.00 0.00 H new ATOM 487 N LYS A 32 -27.670 -8.401 -52.995 1.00 0.00 N ATOM 488 CA LYS A 32 -28.621 -9.512 -52.796 1.00 0.00 C ATOM 489 C LYS A 32 -28.725 -10.462 -53.995 1.00 0.00 C ATOM 490 O LYS A 32 -28.286 -10.145 -55.103 1.00 0.00 O ATOM 491 CB LYS A 32 -29.991 -8.963 -52.350 1.00 0.00 C ATOM 492 CG LYS A 32 -30.733 -8.173 -53.445 1.00 0.00 C ATOM 493 CD LYS A 32 -32.087 -7.624 -52.970 1.00 0.00 C ATOM 494 CE LYS A 32 -33.084 -8.748 -52.648 1.00 0.00 C ATOM 495 NZ LYS A 32 -34.412 -8.210 -52.256 1.00 0.00 N1+ ATOM 0 H LYS A 32 -27.842 -7.880 -53.855 1.00 0.00 H new ATOM 0 HA LYS A 32 -28.223 -10.136 -51.996 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -30.618 -9.795 -52.028 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -29.848 -8.317 -51.483 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -30.107 -7.345 -53.777 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -30.891 -8.819 -54.309 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -31.937 -7.008 -52.084 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -32.506 -6.977 -53.741 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -33.196 -9.395 -53.518 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -32.689 -9.365 -51.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -35.058 -8.998 -52.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -34.309 -7.613 -51.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -34.801 -7.642 -53.036 1.00 0.00 H new ATOM 509 N GLY A 33 -29.293 -11.643 -53.751 1.00 0.00 N ATOM 510 CA GLY A 33 -29.475 -12.725 -54.729 1.00 0.00 C ATOM 511 C GLY A 33 -28.319 -13.739 -54.766 1.00 0.00 C ATOM 512 O GLY A 33 -28.395 -14.733 -55.492 1.00 0.00 O ATOM 0 H GLY A 33 -29.655 -11.886 -52.829 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -30.401 -13.254 -54.502 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -29.593 -12.288 -55.721 1.00 0.00 H new ATOM 516 N HIS A 34 -27.256 -13.502 -53.990 1.00 0.00 N ATOM 517 CA HIS A 34 -26.056 -14.338 -53.872 1.00 0.00 C ATOM 518 C HIS A 34 -25.349 -14.102 -52.522 1.00 0.00 C ATOM 519 O HIS A 34 -25.680 -13.162 -51.798 1.00 0.00 O ATOM 520 CB HIS A 34 -25.103 -14.033 -55.045 1.00 0.00 C ATOM 521 CG HIS A 34 -24.538 -12.630 -55.049 1.00 0.00 C ATOM 522 ND1 HIS A 34 -25.056 -11.536 -55.709 1.00 0.00 N ATOM 523 CD2 HIS A 34 -23.389 -12.215 -54.430 1.00 0.00 C ATOM 524 CE1 HIS A 34 -24.235 -10.492 -55.497 1.00 0.00 C ATOM 525 NE2 HIS A 34 -23.209 -10.857 -54.714 1.00 0.00 N ATOM 0 H HIS A 34 -27.207 -12.676 -53.394 1.00 0.00 H new ATOM 0 HA HIS A 34 -26.351 -15.387 -53.911 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -24.277 -14.743 -55.019 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -25.636 -14.199 -55.981 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -22.736 -12.829 -53.828 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -24.381 -9.501 -55.900 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -22.447 -10.261 -54.389 1.00 0.00 H new ATOM 533 N TRP A 35 -24.351 -14.934 -52.206 1.00 0.00 N ATOM 534 CA TRP A 35 -23.502 -14.854 -51.004 1.00 0.00 C ATOM 535 C TRP A 35 -22.049 -14.547 -51.403 1.00 0.00 C ATOM 536 O TRP A 35 -21.685 -14.684 -52.573 1.00 0.00 O ATOM 537 CB TRP A 35 -23.536 -16.195 -50.246 1.00 0.00 C ATOM 538 CG TRP A 35 -24.719 -16.494 -49.376 1.00 0.00 C ATOM 539 CD1 TRP A 35 -26.015 -16.212 -49.644 1.00 0.00 C ATOM 540 CD2 TRP A 35 -24.723 -17.181 -48.084 1.00 0.00 C ATOM 541 NE1 TRP A 35 -26.814 -16.696 -48.628 1.00 0.00 N ATOM 542 CE2 TRP A 35 -26.075 -17.320 -47.650 1.00 0.00 C ATOM 543 CE3 TRP A 35 -23.722 -17.708 -47.235 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -26.421 -17.978 -46.463 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -24.058 -18.350 -46.025 1.00 0.00 C ATOM 546 CH2 TRP A 35 -25.404 -18.491 -45.641 1.00 0.00 C ATOM 0 H TRP A 35 -24.098 -15.719 -52.806 1.00 0.00 H new ATOM 0 HA TRP A 35 -23.883 -14.058 -50.364 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -23.456 -16.994 -50.983 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -22.644 -16.246 -49.622 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -26.370 -15.688 -50.519 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -27.829 -16.602 -48.605 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -22.684 -17.617 -47.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -27.458 -18.090 -46.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -23.276 -18.736 -45.388 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -25.655 -18.992 -44.718 1.00 0.00 H new ATOM 557 N ALA A 36 -21.194 -14.197 -50.434 1.00 0.00 N ATOM 558 CA ALA A 36 -19.772 -13.912 -50.660 1.00 0.00 C ATOM 559 C ALA A 36 -19.057 -15.002 -51.485 1.00 0.00 C ATOM 560 O ALA A 36 -18.246 -14.692 -52.363 1.00 0.00 O ATOM 561 CB ALA A 36 -19.099 -13.683 -49.301 1.00 0.00 C ATOM 0 H ALA A 36 -21.475 -14.103 -49.458 1.00 0.00 H new ATOM 0 HA ALA A 36 -19.692 -13.010 -51.267 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -18.041 -13.470 -49.450 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.572 -12.839 -48.798 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.206 -14.577 -48.687 1.00 0.00 H new ATOM 567 N LYS A 37 -19.394 -16.279 -51.249 1.00 0.00 N ATOM 568 CA LYS A 37 -18.873 -17.472 -51.953 1.00 0.00 C ATOM 569 C LYS A 37 -19.026 -17.432 -53.486 1.00 0.00 C ATOM 570 O LYS A 37 -18.332 -18.167 -54.189 1.00 0.00 O ATOM 571 CB LYS A 37 -19.541 -18.734 -51.370 1.00 0.00 C ATOM 572 CG LYS A 37 -19.121 -18.990 -49.909 1.00 0.00 C ATOM 573 CD LYS A 37 -19.730 -20.273 -49.320 1.00 0.00 C ATOM 574 CE LYS A 37 -21.234 -20.130 -49.043 1.00 0.00 C ATOM 575 NZ LYS A 37 -21.807 -21.382 -48.482 1.00 0.00 N1+ ATOM 0 H LYS A 37 -20.071 -16.525 -50.527 1.00 0.00 H new ATOM 0 HA LYS A 37 -17.797 -17.489 -51.781 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -20.624 -18.627 -51.422 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -19.277 -19.598 -51.980 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -18.034 -19.054 -49.856 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -19.421 -18.139 -49.297 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -19.567 -21.100 -50.011 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -19.214 -20.525 -48.393 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -21.400 -19.309 -48.346 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -21.752 -19.874 -49.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -22.824 -21.250 -48.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -21.670 -22.160 -49.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -21.329 -21.612 -47.588 1.00 0.00 H new ATOM 589 N ASP A 38 -19.907 -16.576 -54.003 1.00 0.00 N ATOM 590 CA ASP A 38 -20.207 -16.378 -55.424 1.00 0.00 C ATOM 591 C ASP A 38 -20.230 -14.884 -55.834 1.00 0.00 C ATOM 592 O ASP A 38 -20.771 -14.537 -56.888 1.00 0.00 O ATOM 593 CB ASP A 38 -21.562 -17.056 -55.676 1.00 0.00 C ATOM 594 CG ASP A 38 -21.824 -17.373 -57.161 1.00 0.00 C ATOM 595 OD1 ASP A 38 -20.928 -17.941 -57.833 1.00 0.00 O ATOM 596 OD2 ASP A 38 -22.951 -17.113 -57.648 1.00 0.00 O1- ATOM 0 H ASP A 38 -20.465 -15.965 -53.407 1.00 0.00 H new ATOM 0 HA ASP A 38 -19.421 -16.818 -56.038 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -21.609 -17.981 -55.101 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -22.357 -16.410 -55.305 1.00 0.00 H new ATOM 601 N CYS A 39 -19.678 -13.987 -55.001 1.00 0.00 N ATOM 602 CA CYS A 39 -19.689 -12.538 -55.228 1.00 0.00 C ATOM 603 C CYS A 39 -19.072 -12.088 -56.583 1.00 0.00 C ATOM 604 O CYS A 39 -17.924 -12.447 -56.884 1.00 0.00 O ATOM 605 CB CYS A 39 -18.990 -11.892 -54.034 1.00 0.00 C ATOM 606 SG CYS A 39 -18.971 -10.105 -54.275 1.00 0.00 S ATOM 0 H CYS A 39 -19.205 -14.255 -54.138 1.00 0.00 H new ATOM 0 HA CYS A 39 -20.725 -12.207 -55.307 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -19.510 -12.143 -53.110 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.973 -12.272 -53.940 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.617 -9.522 -53.169 1.00 0.00 H new ATOM 611 N PRO A 40 -19.776 -11.267 -57.400 1.00 0.00 N ATOM 612 CA PRO A 40 -19.267 -10.798 -58.692 1.00 0.00 C ATOM 613 C PRO A 40 -18.097 -9.807 -58.565 1.00 0.00 C ATOM 614 O PRO A 40 -17.372 -9.588 -59.539 1.00 0.00 O ATOM 615 CB PRO A 40 -20.473 -10.177 -59.403 1.00 0.00 C ATOM 616 CG PRO A 40 -21.339 -9.668 -58.254 1.00 0.00 C ATOM 617 CD PRO A 40 -21.095 -10.693 -57.149 1.00 0.00 C ATOM 0 HA PRO A 40 -18.842 -11.626 -59.259 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -20.174 -9.368 -60.069 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -21.003 -10.911 -60.011 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -21.047 -8.665 -57.944 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -22.391 -9.621 -58.534 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -21.132 -10.221 -56.167 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -21.863 -11.466 -57.161 1.00 0.00 H new