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= 1.12 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.191 USER MOD Set 1.3: A 39 CYS SG : rot 160:sc= -0.0167 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+ -179:sc= 0 (180deg=-0.000395) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.105 K(o=-0.1,f=-0.67) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -24.487 -10.630 -46.998 1.00 0.00 N ATOM 383 CA GLN A 25 -23.303 -9.956 -47.566 1.00 0.00 C ATOM 384 C GLN A 25 -22.287 -10.946 -48.164 1.00 0.00 C ATOM 385 O GLN A 25 -22.199 -12.097 -47.736 1.00 0.00 O ATOM 386 CB GLN A 25 -22.598 -9.119 -46.485 1.00 0.00 C ATOM 387 CG GLN A 25 -23.385 -7.880 -46.040 1.00 0.00 C ATOM 388 CD GLN A 25 -22.626 -7.120 -44.951 1.00 0.00 C ATOM 389 OE1 GLN A 25 -22.900 -7.241 -43.765 1.00 0.00 O ATOM 390 NE2 GLN A 25 -21.637 -6.322 -45.292 1.00 0.00 N ATOM 0 HA GLN A 25 -23.667 -9.317 -48.370 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -22.412 -9.750 -45.616 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -21.626 -8.802 -46.862 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -23.557 -7.226 -46.895 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -24.364 -8.180 -45.666 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -21.391 -6.206 -46.275 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -21.116 -5.819 -44.573 1.00 0.00 H new ATOM 399 N CYS A 26 -21.487 -10.497 -49.132 1.00 0.00 N ATOM 400 CA CYS A 26 -20.461 -11.288 -49.815 1.00 0.00 C ATOM 401 C CYS A 26 -19.085 -11.263 -49.117 1.00 0.00 C ATOM 402 O CYS A 26 -18.573 -10.196 -48.776 1.00 0.00 O ATOM 403 CB CYS A 26 -20.360 -10.704 -51.225 1.00 0.00 C ATOM 404 SG CYS A 26 -19.034 -11.524 -52.138 1.00 0.00 S ATOM 0 H CYS A 26 -21.537 -9.538 -49.475 1.00 0.00 H new ATOM 0 HA CYS A 26 -20.749 -12.339 -49.811 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -21.307 -10.832 -51.749 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -20.167 -9.633 -51.171 1.00 0.00 H new ATOM 0 HG CYS A 26 -18.957 -11.023 -53.335 1.00 0.00 H new ATOM 409 N ALA A 27 -18.438 -12.421 -48.949 1.00 0.00 N ATOM 410 CA ALA A 27 -17.080 -12.479 -48.394 1.00 0.00 C ATOM 411 C ALA A 27 -15.974 -12.020 -49.384 1.00 0.00 C ATOM 412 O ALA A 27 -14.866 -11.718 -48.937 1.00 0.00 O ATOM 413 CB ALA A 27 -16.809 -13.901 -47.886 1.00 0.00 C ATOM 0 H ALA A 27 -18.832 -13.331 -49.189 1.00 0.00 H new ATOM 0 HA ALA A 27 -17.036 -11.766 -47.570 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.802 -13.954 -47.472 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.533 -14.155 -47.112 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.899 -14.606 -48.713 1.00 0.00 H new ATOM 419 N TYR A 28 -16.250 -11.955 -50.698 1.00 0.00 N ATOM 420 CA TYR A 28 -15.274 -11.591 -51.743 1.00 0.00 C ATOM 421 C TYR A 28 -15.235 -10.098 -52.107 1.00 0.00 C ATOM 422 O TYR A 28 -14.139 -9.562 -52.283 1.00 0.00 O ATOM 423 CB TYR A 28 -15.533 -12.448 -53.000 1.00 0.00 C ATOM 424 CG TYR A 28 -14.520 -12.335 -54.136 1.00 0.00 C ATOM 425 CD1 TYR A 28 -13.140 -12.246 -53.870 1.00 0.00 C ATOM 426 CD2 TYR A 28 -14.958 -12.377 -55.477 1.00 0.00 C ATOM 427 CE1 TYR A 28 -12.207 -12.181 -54.920 1.00 0.00 C ATOM 428 CE2 TYR A 28 -14.031 -12.302 -56.537 1.00 0.00 C ATOM 429 CZ TYR A 28 -12.651 -12.194 -56.261 1.00 0.00 C ATOM 430 OH TYR A 28 -11.762 -12.098 -57.287 1.00 0.00 O ATOM 0 H TYR A 28 -17.177 -12.158 -51.072 1.00 0.00 H new ATOM 0 HA TYR A 28 -14.290 -11.798 -51.323 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.583 -13.493 -52.693 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -16.515 -12.184 -53.394 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -12.794 -12.227 -52.847 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -16.012 -12.467 -55.693 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.151 -12.121 -54.701 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.377 -12.327 -57.560 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.243 -12.124 -58.140 1.00 0.00 H new ATOM 440 N CYS A 29 -16.384 -9.417 -52.201 1.00 0.00 N ATOM 441 CA CYS A 29 -16.457 -7.990 -52.564 1.00 0.00 C ATOM 442 C CYS A 29 -17.202 -7.096 -51.542 1.00 0.00 C ATOM 443 O CYS A 29 -17.184 -5.866 -51.658 1.00 0.00 O ATOM 444 CB CYS A 29 -17.019 -7.880 -53.990 1.00 0.00 C ATOM 445 SG CYS A 29 -18.818 -7.779 -53.957 1.00 0.00 S ATOM 0 H CYS A 29 -17.296 -9.840 -52.027 1.00 0.00 H new ATOM 0 HA CYS A 29 -15.445 -7.585 -52.536 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -16.609 -6.998 -54.481 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -16.709 -8.745 -54.577 1.00 0.00 H new ATOM 0 HG CYS A 29 -19.270 -7.684 -55.172 1.00 0.00 H new ATOM 450 N LYS A 30 -17.819 -7.710 -50.522 1.00 0.00 N ATOM 451 CA LYS A 30 -18.556 -7.072 -49.412 1.00 0.00 C ATOM 452 C LYS A 30 -19.870 -6.367 -49.793 1.00 0.00 C ATOM 453 O LYS A 30 -20.489 -5.732 -48.934 1.00 0.00 O ATOM 454 CB LYS A 30 -17.597 -6.293 -48.483 1.00 0.00 C ATOM 455 CG LYS A 30 -16.418 -7.189 -48.043 1.00 0.00 C ATOM 456 CD LYS A 30 -15.565 -6.576 -46.925 1.00 0.00 C ATOM 457 CE LYS A 30 -14.298 -7.405 -46.639 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.602 -8.791 -46.188 1.00 0.00 N1+ ATOM 0 H LYS A 30 -17.819 -8.727 -50.441 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.961 -7.881 -48.805 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.218 -5.412 -49.000 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.139 -5.939 -47.606 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.808 -8.149 -47.706 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.782 -7.388 -48.906 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.278 -5.562 -47.203 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.161 -6.501 -46.015 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.687 -7.448 -47.540 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.705 -6.902 -45.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.714 -9.296 -45.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.176 -8.756 -45.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.129 -9.291 -46.933 1.00 0.00 H new ATOM 472 N GLU A 31 -20.346 -6.542 -51.031 1.00 0.00 N ATOM 473 CA GLU A 31 -21.688 -6.107 -51.466 1.00 0.00 C ATOM 474 C GLU A 31 -22.783 -6.937 -50.755 1.00 0.00 C ATOM 475 O GLU A 31 -22.482 -7.895 -50.035 1.00 0.00 O ATOM 476 CB GLU A 31 -21.829 -6.249 -52.998 1.00 0.00 C ATOM 477 CG GLU A 31 -21.094 -5.146 -53.776 1.00 0.00 C ATOM 478 CD GLU A 31 -21.800 -3.782 -53.637 1.00 0.00 C ATOM 479 OE1 GLU A 31 -22.784 -3.526 -54.373 1.00 0.00 O ATOM 480 OE2 GLU A 31 -21.382 -2.957 -52.789 1.00 0.00 O1- ATOM 0 H GLU A 31 -19.808 -6.994 -51.771 1.00 0.00 H new ATOM 0 HA GLU A 31 -21.813 -5.058 -51.196 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -21.442 -7.221 -53.304 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -22.886 -6.229 -53.263 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -20.070 -5.064 -53.412 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -21.037 -5.420 -54.829 1.00 0.00 H new ATOM 487 N LYS A 32 -24.061 -6.588 -50.965 1.00 0.00 N ATOM 488 CA LYS A 32 -25.221 -7.260 -50.351 1.00 0.00 C ATOM 489 C LYS A 32 -26.168 -7.919 -51.362 1.00 0.00 C ATOM 490 O LYS A 32 -26.165 -7.593 -52.552 1.00 0.00 O ATOM 491 CB LYS A 32 -25.947 -6.286 -49.403 1.00 0.00 C ATOM 492 CG LYS A 32 -26.606 -5.093 -50.119 1.00 0.00 C ATOM 493 CD LYS A 32 -27.311 -4.171 -49.112 1.00 0.00 C ATOM 494 CE LYS A 32 -27.903 -2.915 -49.774 1.00 0.00 C ATOM 495 NZ LYS A 32 -29.056 -3.223 -50.661 1.00 0.00 N1+ ATOM 0 H LYS A 32 -24.325 -5.816 -51.578 1.00 0.00 H new ATOM 0 HA LYS A 32 -24.838 -8.096 -49.766 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -26.711 -6.833 -48.851 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -25.234 -5.908 -48.670 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -25.850 -4.530 -50.667 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -27.326 -5.456 -50.852 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -28.107 -4.724 -48.614 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -26.601 -3.871 -48.341 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -28.222 -2.217 -49.000 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -27.127 -2.415 -50.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -29.416 -2.342 -51.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -28.749 -3.867 -51.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -29.810 -3.675 -50.106 1.00 0.00 H new ATOM 509 N GLY A 33 -26.978 -8.856 -50.869 1.00 0.00 N ATOM 510 CA GLY A 33 -27.973 -9.626 -51.630 1.00 0.00 C ATOM 511 C GLY A 33 -27.478 -10.990 -52.142 1.00 0.00 C ATOM 512 O GLY A 33 -28.255 -11.728 -52.749 1.00 0.00 O ATOM 0 H GLY A 33 -26.961 -9.114 -49.882 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -28.848 -9.786 -51.000 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -28.299 -9.030 -52.482 1.00 0.00 H new ATOM 516 N HIS A 34 -26.206 -11.330 -51.910 1.00 0.00 N ATOM 517 CA HIS A 34 -25.560 -12.577 -52.339 1.00 0.00 C ATOM 518 C HIS A 34 -24.333 -12.921 -51.464 1.00 0.00 C ATOM 519 O HIS A 34 -23.933 -12.139 -50.601 1.00 0.00 O ATOM 520 CB HIS A 34 -25.156 -12.448 -53.823 1.00 0.00 C ATOM 521 CG HIS A 34 -24.156 -11.352 -54.106 1.00 0.00 C ATOM 522 ND1 HIS A 34 -24.443 -10.058 -54.483 1.00 0.00 N ATOM 523 CD2 HIS A 34 -22.790 -11.463 -54.072 1.00 0.00 C ATOM 524 CE1 HIS A 34 -23.283 -9.409 -54.675 1.00 0.00 C ATOM 525 NE2 HIS A 34 -22.246 -10.225 -54.431 1.00 0.00 N ATOM 0 H HIS A 34 -25.571 -10.719 -51.397 1.00 0.00 H new ATOM 0 HA HIS A 34 -26.270 -13.396 -52.220 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -24.739 -13.398 -54.157 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -26.052 -12.267 -54.416 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -22.232 -12.351 -53.813 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -23.197 -8.377 -54.982 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -21.256 -9.989 -54.495 1.00 0.00 H new ATOM 533 N TRP A 35 -23.723 -14.082 -51.718 1.00 0.00 N ATOM 534 CA TRP A 35 -22.503 -14.593 -51.070 1.00 0.00 C ATOM 535 C TRP A 35 -21.382 -14.724 -52.119 1.00 0.00 C ATOM 536 O TRP A 35 -21.658 -14.752 -53.320 1.00 0.00 O ATOM 537 CB TRP A 35 -22.773 -15.976 -50.444 1.00 0.00 C ATOM 538 CG TRP A 35 -23.526 -16.058 -49.148 1.00 0.00 C ATOM 539 CD1 TRP A 35 -24.503 -15.225 -48.721 1.00 0.00 C ATOM 540 CD2 TRP A 35 -23.406 -17.083 -48.108 1.00 0.00 C ATOM 541 NE1 TRP A 35 -25.004 -15.669 -47.514 1.00 0.00 N ATOM 542 CE2 TRP A 35 -24.370 -16.815 -47.089 1.00 0.00 C ATOM 543 CE3 TRP A 35 -22.596 -18.227 -47.934 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -24.534 -17.644 -45.970 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -22.737 -19.056 -46.802 1.00 0.00 C ATOM 546 CH2 TRP A 35 -23.701 -18.767 -45.820 1.00 0.00 C ATOM 0 H TRP A 35 -24.084 -14.729 -52.419 1.00 0.00 H new ATOM 0 HA TRP A 35 -22.201 -13.897 -50.287 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -23.319 -16.568 -51.179 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -21.809 -16.463 -50.295 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -24.841 -14.344 -49.246 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -25.753 -15.205 -47.000 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -21.855 -18.471 -48.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -25.291 -17.423 -45.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -22.099 -19.920 -46.688 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -23.801 -19.405 -44.954 1.00 0.00 H new ATOM 557 N ALA A 36 -20.125 -14.874 -51.684 1.00 0.00 N ATOM 558 CA ALA A 36 -18.956 -15.054 -52.556 1.00 0.00 C ATOM 559 C ALA A 36 -19.156 -16.166 -53.599 1.00 0.00 C ATOM 560 O ALA A 36 -18.780 -16.016 -54.764 1.00 0.00 O ATOM 561 CB ALA A 36 -17.731 -15.323 -51.673 1.00 0.00 C ATOM 0 H ALA A 36 -19.886 -14.874 -50.692 1.00 0.00 H new ATOM 0 HA ALA A 36 -18.807 -14.141 -53.133 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -16.852 -15.460 -52.302 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -17.571 -14.477 -51.005 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -17.898 -16.224 -51.083 1.00 0.00 H new ATOM 567 N LYS A 37 -19.798 -17.267 -53.189 1.00 0.00 N ATOM 568 CA LYS A 37 -20.161 -18.439 -54.010 1.00 0.00 C ATOM 569 C LYS A 37 -20.962 -18.099 -55.286 1.00 0.00 C ATOM 570 O LYS A 37 -20.975 -18.886 -56.231 1.00 0.00 O ATOM 571 CB LYS A 37 -20.856 -19.434 -53.079 1.00 0.00 C ATOM 572 CG LYS A 37 -21.254 -20.776 -53.715 1.00 0.00 C ATOM 573 CD LYS A 37 -21.551 -21.868 -52.671 1.00 0.00 C ATOM 574 CE LYS A 37 -22.553 -21.428 -51.591 1.00 0.00 C ATOM 575 NZ LYS A 37 -22.940 -22.563 -50.712 1.00 0.00 N1+ ATOM 0 H LYS A 37 -20.097 -17.374 -52.220 1.00 0.00 H new ATOM 0 HA LYS A 37 -19.261 -18.889 -54.429 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -20.197 -19.635 -52.234 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -21.753 -18.963 -52.678 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -22.134 -20.629 -54.341 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -20.451 -21.115 -54.370 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -21.941 -22.749 -53.180 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -20.618 -22.164 -52.191 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -22.114 -20.633 -50.988 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -23.443 -21.014 -52.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -23.617 -22.232 -49.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -23.381 -23.311 -51.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -22.094 -22.941 -50.241 1.00 0.00 H new ATOM 589 N ASP A 38 -21.596 -16.926 -55.326 1.00 0.00 N ATOM 590 CA ASP A 38 -22.400 -16.397 -56.433 1.00 0.00 C ATOM 591 C ASP A 38 -22.032 -14.939 -56.812 1.00 0.00 C ATOM 592 O ASP A 38 -22.815 -14.252 -57.475 1.00 0.00 O ATOM 593 CB ASP A 38 -23.867 -16.516 -55.993 1.00 0.00 C ATOM 594 CG ASP A 38 -24.868 -16.463 -57.163 1.00 0.00 C ATOM 595 OD1 ASP A 38 -24.661 -17.168 -58.181 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 -25.903 -15.764 -57.044 1.00 0.00 O ATOM 0 H ASP A 38 -21.561 -16.279 -54.538 1.00 0.00 H new ATOM 0 HA ASP A 38 -22.207 -16.969 -57.341 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -24.001 -17.454 -55.453 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -24.095 -15.711 -55.294 1.00 0.00 H new ATOM 601 N CYS A 39 -20.864 -14.442 -56.375 1.00 0.00 N ATOM 602 CA CYS A 39 -20.414 -13.062 -56.594 1.00 0.00 C ATOM 603 C CYS A 39 -20.374 -12.610 -58.081 1.00 0.00 C ATOM 604 O CYS A 39 -19.702 -13.257 -58.895 1.00 0.00 O ATOM 605 CB CYS A 39 -19.044 -12.916 -55.934 1.00 0.00 C ATOM 606 SG CYS A 39 -18.426 -11.244 -56.228 1.00 0.00 S ATOM 0 H CYS A 39 -20.193 -15.002 -55.849 1.00 0.00 H new ATOM 0 HA CYS A 39 -21.152 -12.398 -56.144 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -19.119 -13.107 -54.863 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -18.350 -13.651 -56.341 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.506 -10.961 -55.354 1.00 0.00 H new ATOM 611 N PRO A 40 -21.028 -11.484 -58.459 1.00 0.00 N ATOM 612 CA PRO A 40 -20.986 -10.948 -59.823 1.00 0.00 C ATOM 613 C PRO A 40 -19.573 -10.616 -60.335 1.00 0.00 C ATOM 614 O PRO A 40 -19.348 -10.635 -61.549 1.00 0.00 O ATOM 615 CB PRO A 40 -21.842 -9.672 -59.812 1.00 0.00 C ATOM 616 CG PRO A 40 -22.727 -9.825 -58.581 1.00 0.00 C ATOM 617 CD PRO A 40 -21.838 -10.607 -57.621 1.00 0.00 C ATOM 0 HA PRO A 40 -21.360 -11.713 -60.503 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -21.222 -8.778 -59.748 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -22.437 -9.584 -60.721 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -23.016 -8.859 -58.168 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -23.647 -10.363 -58.809 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -21.210 -9.936 -57.034 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -22.436 -11.183 -56.915 1.00 0.00 H new