USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=6 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= 0.719 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.469 USER MOD Set 1.3: A 39 CYS SG : rot 160:sc= -0.129 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+ 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= -0.115 K(o=-0.11,f=-0.97) USER MOD Single : A 37 LYS NZ :NH3+ -179:sc= 0.287 (180deg=0.287) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -26.646 -9.958 -44.824 1.00 0.00 N ATOM 383 CA GLN A 25 -26.188 -9.548 -46.166 1.00 0.00 C ATOM 384 C GLN A 25 -25.673 -10.729 -47.008 1.00 0.00 C ATOM 385 O GLN A 25 -25.375 -11.800 -46.474 1.00 0.00 O ATOM 386 CB GLN A 25 -25.075 -8.498 -46.014 1.00 0.00 C ATOM 387 CG GLN A 25 -25.545 -7.175 -45.392 1.00 0.00 C ATOM 388 CD GLN A 25 -24.365 -6.222 -45.222 1.00 0.00 C ATOM 389 OE1 GLN A 25 -23.903 -5.580 -46.154 1.00 0.00 O ATOM 390 NE2 GLN A 25 -23.824 -6.096 -44.029 1.00 0.00 N ATOM 0 HA GLN A 25 -27.046 -9.133 -46.695 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -24.278 -8.915 -45.398 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -24.646 -8.294 -46.995 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -26.304 -6.716 -46.026 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -26.010 -7.365 -44.425 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -24.198 -6.625 -43.241 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -23.031 -5.469 -43.892 1.00 0.00 H new ATOM 399 N CYS A 26 -25.534 -10.536 -48.323 1.00 0.00 N ATOM 400 CA CYS A 26 -25.055 -11.540 -49.274 1.00 0.00 C ATOM 401 C CYS A 26 -23.549 -11.403 -49.563 1.00 0.00 C ATOM 402 O CYS A 26 -23.070 -10.338 -49.962 1.00 0.00 O ATOM 403 CB CYS A 26 -25.872 -11.387 -50.559 1.00 0.00 C ATOM 404 SG CYS A 26 -25.261 -12.567 -51.791 1.00 0.00 S ATOM 0 H CYS A 26 -25.760 -9.646 -48.768 1.00 0.00 H new ATOM 0 HA CYS A 26 -25.188 -12.533 -48.845 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -26.928 -11.566 -50.357 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -25.789 -10.369 -50.939 1.00 0.00 H new ATOM 0 HG CYS A 26 -25.950 -12.446 -52.887 1.00 0.00 H new ATOM 409 N ALA A 27 -22.807 -12.504 -49.411 1.00 0.00 N ATOM 410 CA ALA A 27 -21.373 -12.551 -49.700 1.00 0.00 C ATOM 411 C ALA A 27 -21.035 -12.593 -51.211 1.00 0.00 C ATOM 412 O ALA A 27 -19.858 -12.490 -51.552 1.00 0.00 O ATOM 413 CB ALA A 27 -20.765 -13.751 -48.965 1.00 0.00 C ATOM 0 H ALA A 27 -23.187 -13.391 -49.082 1.00 0.00 H new ATOM 0 HA ALA A 27 -20.936 -11.619 -49.342 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -19.696 -13.800 -49.171 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.924 -13.639 -47.892 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.243 -14.668 -49.309 1.00 0.00 H new ATOM 419 N TYR A 28 -22.027 -12.744 -52.104 1.00 0.00 N ATOM 420 CA TYR A 28 -21.831 -12.834 -53.563 1.00 0.00 C ATOM 421 C TYR A 28 -22.114 -11.530 -54.328 1.00 0.00 C ATOM 422 O TYR A 28 -21.524 -11.309 -55.386 1.00 0.00 O ATOM 423 CB TYR A 28 -22.732 -13.949 -54.117 1.00 0.00 C ATOM 424 CG TYR A 28 -22.512 -14.333 -55.578 1.00 0.00 C ATOM 425 CD1 TYR A 28 -21.213 -14.417 -56.117 1.00 0.00 C ATOM 426 CD2 TYR A 28 -23.615 -14.625 -56.402 1.00 0.00 C ATOM 427 CE1 TYR A 28 -21.012 -14.754 -57.468 1.00 0.00 C ATOM 428 CE2 TYR A 28 -23.425 -14.968 -57.756 1.00 0.00 C ATOM 429 CZ TYR A 28 -22.122 -15.030 -58.296 1.00 0.00 C ATOM 430 OH TYR A 28 -21.947 -15.365 -59.603 1.00 0.00 O ATOM 0 H TYR A 28 -23.007 -12.808 -51.828 1.00 0.00 H new ATOM 0 HA TYR A 28 -20.773 -13.049 -53.717 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -22.591 -14.839 -53.504 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -23.771 -13.641 -53.997 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -20.360 -14.220 -55.485 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -24.614 -14.586 -55.994 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -20.011 -14.801 -57.871 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -24.278 -15.184 -58.382 1.00 0.00 H new ATOM 0 HH TYR A 28 -22.820 -15.522 -60.020 1.00 0.00 H new ATOM 440 N CYS A 29 -23.008 -10.671 -53.827 1.00 0.00 N ATOM 441 CA CYS A 29 -23.363 -9.399 -54.484 1.00 0.00 C ATOM 442 C CYS A 29 -23.363 -8.146 -53.574 1.00 0.00 C ATOM 443 O CYS A 29 -23.568 -7.031 -54.065 1.00 0.00 O ATOM 444 CB CYS A 29 -24.691 -9.592 -55.227 1.00 0.00 C ATOM 445 SG CYS A 29 -26.076 -9.285 -54.118 1.00 0.00 S ATOM 0 H CYS A 29 -23.509 -10.834 -52.954 1.00 0.00 H new ATOM 0 HA CYS A 29 -22.562 -9.170 -55.187 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -24.741 -8.914 -56.079 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -24.751 -10.606 -55.623 1.00 0.00 H new ATOM 0 HG CYS A 29 -27.193 -9.450 -54.762 1.00 0.00 H new ATOM 450 N LYS A 30 -23.112 -8.319 -52.267 1.00 0.00 N ATOM 451 CA LYS A 30 -23.052 -7.271 -51.225 1.00 0.00 C ATOM 452 C LYS A 30 -24.419 -6.658 -50.838 1.00 0.00 C ATOM 453 O LYS A 30 -24.455 -5.731 -50.029 1.00 0.00 O ATOM 454 CB LYS A 30 -21.965 -6.210 -51.544 1.00 0.00 C ATOM 455 CG LYS A 30 -20.579 -6.795 -51.897 1.00 0.00 C ATOM 456 CD LYS A 30 -19.556 -5.693 -52.230 1.00 0.00 C ATOM 457 CE LYS A 30 -18.194 -6.297 -52.620 1.00 0.00 C ATOM 458 NZ LYS A 30 -17.192 -5.248 -52.957 1.00 0.00 N1+ ATOM 0 H LYS A 30 -22.935 -9.247 -51.882 1.00 0.00 H new ATOM 0 HA LYS A 30 -22.743 -7.783 -50.314 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -22.308 -5.596 -52.377 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -21.858 -5.549 -50.684 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -20.212 -7.389 -51.060 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -20.676 -7.469 -52.748 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -19.932 -5.079 -53.048 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.432 -5.036 -51.369 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.819 -6.905 -51.797 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.324 -6.962 -53.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.290 -5.699 -53.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -17.537 -4.683 -53.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -17.048 -4.629 -52.134 1.00 0.00 H new ATOM 472 N GLU A 31 -25.544 -7.155 -51.372 1.00 0.00 N ATOM 473 CA GLU A 31 -26.905 -6.697 -51.009 1.00 0.00 C ATOM 474 C GLU A 31 -27.328 -7.142 -49.588 1.00 0.00 C ATOM 475 O GLU A 31 -26.644 -7.933 -48.933 1.00 0.00 O ATOM 476 CB GLU A 31 -27.942 -7.168 -52.053 1.00 0.00 C ATOM 477 CG GLU A 31 -27.870 -6.313 -53.330 1.00 0.00 C ATOM 478 CD GLU A 31 -28.926 -6.694 -54.394 1.00 0.00 C ATOM 479 OE1 GLU A 31 -30.040 -7.156 -54.041 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 -28.677 -6.457 -55.602 1.00 0.00 O ATOM 0 H GLU A 31 -25.541 -7.894 -52.075 1.00 0.00 H new ATOM 0 HA GLU A 31 -26.874 -5.607 -51.006 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -27.763 -8.214 -52.302 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -28.944 -7.108 -51.628 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -27.999 -5.264 -53.062 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -26.876 -6.411 -53.766 1.00 0.00 H new ATOM 487 N LYS A 32 -28.479 -6.639 -49.116 1.00 0.00 N ATOM 488 CA LYS A 32 -29.076 -6.896 -47.791 1.00 0.00 C ATOM 489 C LYS A 32 -30.437 -7.602 -47.903 1.00 0.00 C ATOM 490 O LYS A 32 -31.177 -7.391 -48.865 1.00 0.00 O ATOM 491 CB LYS A 32 -29.181 -5.536 -47.068 1.00 0.00 C ATOM 492 CG LYS A 32 -29.882 -5.592 -45.698 1.00 0.00 C ATOM 493 CD LYS A 32 -29.874 -4.232 -44.981 1.00 0.00 C ATOM 494 CE LYS A 32 -28.530 -3.931 -44.303 1.00 0.00 C ATOM 495 NZ LYS A 32 -28.437 -4.579 -42.969 1.00 0.00 N1+ ATOM 0 H LYS A 32 -29.051 -6.008 -49.677 1.00 0.00 H new ATOM 0 HA LYS A 32 -28.448 -7.577 -47.217 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -28.177 -5.133 -46.932 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -29.720 -4.839 -47.709 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -30.912 -5.923 -45.833 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -29.388 -6.334 -45.070 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -30.098 -3.445 -45.701 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -30.666 -4.215 -44.233 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -27.715 -4.281 -44.937 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -28.409 -2.853 -44.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -27.517 -4.356 -42.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -29.201 -4.226 -42.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -28.528 -5.609 -43.076 1.00 0.00 H new ATOM 509 N GLY A 33 -30.769 -8.423 -46.903 1.00 0.00 N ATOM 510 CA GLY A 33 -32.046 -9.147 -46.782 1.00 0.00 C ATOM 511 C GLY A 33 -32.002 -10.632 -47.170 1.00 0.00 C ATOM 512 O GLY A 33 -32.992 -11.341 -46.975 1.00 0.00 O ATOM 0 H GLY A 33 -30.136 -8.611 -46.126 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -32.392 -9.069 -45.751 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -32.787 -8.648 -47.406 1.00 0.00 H new ATOM 516 N HIS A 34 -30.877 -11.114 -47.705 1.00 0.00 N ATOM 517 CA HIS A 34 -30.657 -12.503 -48.126 1.00 0.00 C ATOM 518 C HIS A 34 -29.161 -12.877 -48.076 1.00 0.00 C ATOM 519 O HIS A 34 -28.306 -12.022 -47.843 1.00 0.00 O ATOM 520 CB HIS A 34 -31.240 -12.707 -49.543 1.00 0.00 C ATOM 521 CG HIS A 34 -30.548 -11.920 -50.634 1.00 0.00 C ATOM 522 ND1 HIS A 34 -30.864 -10.646 -51.059 1.00 0.00 N ATOM 523 CD2 HIS A 34 -29.525 -12.362 -51.432 1.00 0.00 C ATOM 524 CE1 HIS A 34 -30.053 -10.332 -52.085 1.00 0.00 C ATOM 525 NE2 HIS A 34 -29.215 -11.347 -52.339 1.00 0.00 N ATOM 0 H HIS A 34 -30.060 -10.524 -47.864 1.00 0.00 H new ATOM 0 HA HIS A 34 -31.171 -13.167 -47.432 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -31.190 -13.767 -49.792 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -32.295 -12.432 -49.530 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -31.588 -10.046 -50.663 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -29.043 -13.327 -51.370 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -30.074 -9.397 -52.626 1.00 0.00 H new ATOM 533 N TRP A 35 -28.853 -14.151 -48.327 1.00 0.00 N ATOM 534 CA TRP A 35 -27.501 -14.727 -48.402 1.00 0.00 C ATOM 535 C TRP A 35 -27.225 -15.230 -49.827 1.00 0.00 C ATOM 536 O TRP A 35 -28.158 -15.411 -50.612 1.00 0.00 O ATOM 537 CB TRP A 35 -27.403 -15.935 -47.452 1.00 0.00 C ATOM 538 CG TRP A 35 -27.089 -15.691 -46.010 1.00 0.00 C ATOM 539 CD1 TRP A 35 -27.730 -14.843 -45.174 1.00 0.00 C ATOM 540 CD2 TRP A 35 -26.088 -16.376 -45.194 1.00 0.00 C ATOM 541 NE1 TRP A 35 -27.217 -14.977 -43.898 1.00 0.00 N ATOM 542 CE2 TRP A 35 -26.228 -15.938 -43.844 1.00 0.00 C ATOM 543 CE3 TRP A 35 -25.091 -17.343 -45.458 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -25.455 -16.470 -42.802 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -24.290 -17.863 -44.421 1.00 0.00 C ATOM 546 CH2 TRP A 35 -24.478 -17.437 -43.094 1.00 0.00 C ATOM 0 H TRP A 35 -29.577 -14.850 -48.493 1.00 0.00 H new ATOM 0 HA TRP A 35 -26.780 -13.958 -48.125 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -28.352 -16.469 -47.498 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -26.640 -16.606 -47.848 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -28.521 -14.165 -45.460 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -27.531 -14.432 -43.095 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -24.941 -17.689 -46.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -25.609 -16.140 -41.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -23.527 -18.593 -44.647 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -23.873 -17.852 -42.301 1.00 0.00 H new ATOM 557 N ALA A 36 -25.966 -15.549 -50.146 1.00 0.00 N ATOM 558 CA ALA A 36 -25.563 -16.125 -51.432 1.00 0.00 C ATOM 559 C ALA A 36 -26.427 -17.341 -51.824 1.00 0.00 C ATOM 560 O ALA A 36 -26.762 -17.505 -53.000 1.00 0.00 O ATOM 561 CB ALA A 36 -24.068 -16.466 -51.371 1.00 0.00 C ATOM 0 H ALA A 36 -25.185 -15.411 -49.505 1.00 0.00 H new ATOM 0 HA ALA A 36 -25.728 -15.391 -52.220 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -23.754 -16.896 -52.322 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -23.496 -15.559 -51.176 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -23.891 -17.186 -50.572 1.00 0.00 H new ATOM 567 N LYS A 37 -26.845 -18.154 -50.837 1.00 0.00 N ATOM 568 CA LYS A 37 -27.743 -19.321 -50.984 1.00 0.00 C ATOM 569 C LYS A 37 -29.071 -19.010 -51.706 1.00 0.00 C ATOM 570 O LYS A 37 -29.717 -19.919 -52.226 1.00 0.00 O ATOM 571 CB LYS A 37 -28.072 -19.915 -49.595 1.00 0.00 C ATOM 572 CG LYS A 37 -26.859 -20.330 -48.741 1.00 0.00 C ATOM 573 CD LYS A 37 -27.321 -21.184 -47.544 1.00 0.00 C ATOM 574 CE LYS A 37 -26.167 -21.601 -46.618 1.00 0.00 C ATOM 575 NZ LYS A 37 -25.924 -20.620 -45.531 1.00 0.00 N1+ ATOM 0 H LYS A 37 -26.554 -18.011 -49.870 1.00 0.00 H new ATOM 0 HA LYS A 37 -27.196 -20.031 -51.605 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -28.653 -19.182 -49.035 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -28.710 -20.788 -49.735 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -26.152 -20.895 -49.349 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -26.335 -19.443 -48.384 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -28.056 -20.623 -46.968 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -27.822 -22.078 -47.915 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -26.391 -22.574 -46.181 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -25.257 -21.718 -47.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -25.126 -20.940 -44.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -25.700 -19.692 -45.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -26.776 -20.539 -44.940 1.00 0.00 H new ATOM 589 N ASP A 38 -29.466 -17.738 -51.741 1.00 0.00 N ATOM 590 CA ASP A 38 -30.697 -17.204 -52.334 1.00 0.00 C ATOM 591 C ASP A 38 -30.441 -15.959 -53.220 1.00 0.00 C ATOM 592 O ASP A 38 -31.383 -15.226 -53.536 1.00 0.00 O ATOM 593 CB ASP A 38 -31.673 -16.885 -51.183 1.00 0.00 C ATOM 594 CG ASP A 38 -32.241 -18.157 -50.534 1.00 0.00 C ATOM 595 OD1 ASP A 38 -33.156 -18.780 -51.125 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 -31.797 -18.524 -49.418 1.00 0.00 O ATOM 0 H ASP A 38 -28.896 -17.000 -51.328 1.00 0.00 H new ATOM 0 HA ASP A 38 -31.126 -17.951 -53.002 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -31.159 -16.292 -50.427 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -32.493 -16.276 -51.563 1.00 0.00 H new ATOM 601 N CYS A 39 -29.186 -15.692 -53.620 1.00 0.00 N ATOM 602 CA CYS A 39 -28.835 -14.516 -54.428 1.00 0.00 C ATOM 603 C CYS A 39 -29.630 -14.416 -55.758 1.00 0.00 C ATOM 604 O CYS A 39 -29.629 -15.374 -56.546 1.00 0.00 O ATOM 605 CB CYS A 39 -27.324 -14.520 -54.646 1.00 0.00 C ATOM 606 SG CYS A 39 -26.863 -13.085 -55.652 1.00 0.00 S ATOM 0 H CYS A 39 -28.389 -16.286 -53.392 1.00 0.00 H new ATOM 0 HA CYS A 39 -29.125 -13.618 -53.882 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -26.806 -14.488 -53.687 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -27.019 -15.441 -55.143 1.00 0.00 H new ATOM 0 HG CYS A 39 -25.597 -12.833 -55.495 1.00 0.00 H new ATOM 611 N PRO A 40 -30.289 -13.271 -56.057 1.00 0.00 N ATOM 612 CA PRO A 40 -31.080 -13.111 -57.276 1.00 0.00 C ATOM 613 C PRO A 40 -30.230 -13.119 -58.551 1.00 0.00 C ATOM 614 O PRO A 40 -30.768 -13.408 -59.624 1.00 0.00 O ATOM 615 CB PRO A 40 -31.858 -11.803 -57.101 1.00 0.00 C ATOM 616 CG PRO A 40 -30.973 -10.982 -56.168 1.00 0.00 C ATOM 617 CD PRO A 40 -30.328 -12.040 -55.276 1.00 0.00 C ATOM 0 HA PRO A 40 -31.753 -13.958 -57.409 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -32.013 -11.298 -58.054 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -32.843 -11.977 -56.669 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -30.226 -10.412 -56.720 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -31.555 -10.267 -55.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -29.324 -11.737 -54.979 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -30.903 -12.179 -54.361 1.00 0.00 H new