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= 0.964 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= -0.198 USER MOD Set 1.3: A 39 CYS SG : rot 150:sc= -0.0546 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.5) 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= -0.0836 K(o=-0.084,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 -29.087 -11.647 -47.998 1.00 0.00 N ATOM 383 CA GLN A 25 -28.253 -10.443 -47.827 1.00 0.00 C ATOM 384 C GLN A 25 -26.781 -10.781 -47.544 1.00 0.00 C ATOM 385 O GLN A 25 -26.465 -11.888 -47.108 1.00 0.00 O ATOM 386 CB GLN A 25 -28.815 -9.571 -46.690 1.00 0.00 C ATOM 387 CG GLN A 25 -30.096 -8.827 -47.091 1.00 0.00 C ATOM 388 CD GLN A 25 -30.714 -8.027 -45.942 1.00 0.00 C ATOM 389 OE1 GLN A 25 -30.259 -8.021 -44.804 1.00 0.00 O ATOM 390 NE2 GLN A 25 -31.795 -7.317 -46.192 1.00 0.00 N ATOM 0 HA GLN A 25 -28.285 -9.895 -48.769 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -29.021 -10.200 -45.824 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -28.059 -8.847 -46.386 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -29.873 -8.151 -47.917 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -30.827 -9.547 -47.458 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -32.192 -7.306 -47.131 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -32.235 -6.778 -45.446 1.00 0.00 H new ATOM 399 N CYS A 26 -25.877 -9.823 -47.758 1.00 0.00 N ATOM 400 CA CYS A 26 -24.441 -9.955 -47.520 1.00 0.00 C ATOM 401 C CYS A 26 -24.050 -9.504 -46.099 1.00 0.00 C ATOM 402 O CYS A 26 -24.380 -8.394 -45.671 1.00 0.00 O ATOM 403 CB CYS A 26 -23.724 -9.114 -48.579 1.00 0.00 C ATOM 404 SG CYS A 26 -21.936 -9.191 -48.294 1.00 0.00 S ATOM 0 H CYS A 26 -26.135 -8.903 -48.114 1.00 0.00 H new ATOM 0 HA CYS A 26 -24.149 -11.002 -47.596 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -23.961 -9.485 -49.576 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -24.067 -8.080 -48.533 1.00 0.00 H new ATOM 0 HG CYS A 26 -21.322 -8.480 -49.193 1.00 0.00 H new ATOM 409 N ALA A 27 -23.300 -10.345 -45.379 1.00 0.00 N ATOM 410 CA ALA A 27 -22.800 -10.023 -44.039 1.00 0.00 C ATOM 411 C ALA A 27 -21.566 -9.089 -44.039 1.00 0.00 C ATOM 412 O ALA A 27 -21.085 -8.733 -42.963 1.00 0.00 O ATOM 413 CB ALA A 27 -22.513 -11.332 -43.290 1.00 0.00 C ATOM 0 H ALA A 27 -23.022 -11.269 -45.710 1.00 0.00 H new ATOM 0 HA ALA A 27 -23.577 -9.457 -43.525 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.140 -11.105 -42.291 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -23.431 -11.915 -43.211 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.764 -11.906 -43.835 1.00 0.00 H new ATOM 419 N TYR A 28 -21.048 -8.698 -45.212 1.00 0.00 N ATOM 420 CA TYR A 28 -19.853 -7.852 -45.356 1.00 0.00 C ATOM 421 C TYR A 28 -20.142 -6.413 -45.823 1.00 0.00 C ATOM 422 O TYR A 28 -19.413 -5.496 -45.441 1.00 0.00 O ATOM 423 CB TYR A 28 -18.891 -8.542 -46.331 1.00 0.00 C ATOM 424 CG TYR A 28 -17.474 -7.992 -46.341 1.00 0.00 C ATOM 425 CD1 TYR A 28 -16.756 -7.879 -45.136 1.00 0.00 C ATOM 426 CD2 TYR A 28 -16.865 -7.613 -47.552 1.00 0.00 C ATOM 427 CE1 TYR A 28 -15.447 -7.366 -45.128 1.00 0.00 C ATOM 428 CE2 TYR A 28 -15.544 -7.121 -47.557 1.00 0.00 C ATOM 429 CZ TYR A 28 -14.832 -6.993 -46.345 1.00 0.00 C ATOM 430 OH TYR A 28 -13.564 -6.502 -46.359 1.00 0.00 O ATOM 0 H TYR A 28 -21.457 -8.967 -46.107 1.00 0.00 H new ATOM 0 HA TYR A 28 -19.414 -7.745 -44.364 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -18.850 -9.603 -46.086 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -19.301 -8.463 -47.338 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -17.215 -8.189 -44.209 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -17.411 -7.699 -48.480 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -14.913 -7.257 -44.195 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -15.076 -6.842 -48.489 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.302 -6.299 -47.281 1.00 0.00 H new ATOM 440 N CYS A 29 -21.190 -6.196 -46.628 1.00 0.00 N ATOM 441 CA CYS A 29 -21.571 -4.861 -47.128 1.00 0.00 C ATOM 442 C CYS A 29 -23.059 -4.473 -46.922 1.00 0.00 C ATOM 443 O CYS A 29 -23.438 -3.329 -47.200 1.00 0.00 O ATOM 444 CB CYS A 29 -21.114 -4.733 -48.588 1.00 0.00 C ATOM 445 SG CYS A 29 -22.393 -5.353 -49.697 1.00 0.00 S ATOM 0 H CYS A 29 -21.803 -6.943 -46.955 1.00 0.00 H new ATOM 0 HA CYS A 29 -21.053 -4.127 -46.512 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -20.897 -3.690 -48.819 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -20.190 -5.292 -48.738 1.00 0.00 H new ATOM 0 HG CYS A 29 -21.993 -5.236 -50.929 1.00 0.00 H new ATOM 450 N LYS A 30 -23.890 -5.401 -46.415 1.00 0.00 N ATOM 451 CA LYS A 30 -25.331 -5.244 -46.116 1.00 0.00 C ATOM 452 C LYS A 30 -26.263 -5.215 -47.348 1.00 0.00 C ATOM 453 O LYS A 30 -27.481 -5.131 -47.182 1.00 0.00 O ATOM 454 CB LYS A 30 -25.539 -4.054 -45.147 1.00 0.00 C ATOM 455 CG LYS A 30 -26.747 -4.143 -44.196 1.00 0.00 C ATOM 456 CD LYS A 30 -26.734 -5.305 -43.188 1.00 0.00 C ATOM 457 CE LYS A 30 -25.449 -5.366 -42.346 1.00 0.00 C ATOM 458 NZ LYS A 30 -25.623 -6.258 -41.175 1.00 0.00 N1+ ATOM 0 H LYS A 30 -23.557 -6.338 -46.188 1.00 0.00 H new ATOM 0 HA LYS A 30 -25.648 -6.158 -45.614 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -24.638 -3.944 -44.544 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -25.638 -3.145 -45.740 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -26.815 -3.208 -43.640 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -27.652 -4.222 -44.798 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -27.592 -5.209 -42.522 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -26.852 -6.245 -43.727 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -24.624 -5.724 -42.961 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -25.183 -4.364 -42.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -24.742 -6.282 -40.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -26.396 -5.900 -40.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -25.853 -7.218 -41.501 1.00 0.00 H new ATOM 472 N GLU A 31 -25.737 -5.311 -48.574 1.00 0.00 N ATOM 473 CA GLU A 31 -26.548 -5.387 -49.809 1.00 0.00 C ATOM 474 C GLU A 31 -27.332 -6.718 -49.910 1.00 0.00 C ATOM 475 O GLU A 31 -27.166 -7.616 -49.079 1.00 0.00 O ATOM 476 CB GLU A 31 -25.664 -5.176 -51.055 1.00 0.00 C ATOM 477 CG GLU A 31 -25.222 -3.710 -51.198 1.00 0.00 C ATOM 478 CD GLU A 31 -24.372 -3.438 -52.461 1.00 0.00 C ATOM 479 OE1 GLU A 31 -24.493 -4.169 -53.475 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 -23.619 -2.432 -52.474 1.00 0.00 O ATOM 0 H GLU A 31 -24.732 -5.339 -48.746 1.00 0.00 H new ATOM 0 HA GLU A 31 -27.283 -4.584 -49.763 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -24.784 -5.816 -50.990 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -26.213 -5.479 -51.946 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -26.107 -3.074 -51.222 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.648 -3.425 -50.316 1.00 0.00 H new ATOM 487 N LYS A 32 -28.184 -6.859 -50.937 1.00 0.00 N ATOM 488 CA LYS A 32 -29.034 -8.040 -51.183 1.00 0.00 C ATOM 489 C LYS A 32 -28.769 -8.725 -52.530 1.00 0.00 C ATOM 490 O LYS A 32 -28.133 -8.160 -53.423 1.00 0.00 O ATOM 491 CB LYS A 32 -30.517 -7.665 -50.989 1.00 0.00 C ATOM 492 CG LYS A 32 -31.056 -6.674 -52.037 1.00 0.00 C ATOM 493 CD LYS A 32 -32.537 -6.357 -51.775 1.00 0.00 C ATOM 494 CE LYS A 32 -33.145 -5.430 -52.839 1.00 0.00 C ATOM 495 NZ LYS A 32 -32.613 -4.043 -52.763 1.00 0.00 N1+ ATOM 0 H LYS A 32 -28.306 -6.133 -51.643 1.00 0.00 H new ATOM 0 HA LYS A 32 -28.765 -8.794 -50.443 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -31.118 -8.574 -51.021 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -30.645 -7.233 -49.996 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -30.472 -5.754 -52.009 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -30.940 -7.095 -53.036 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -33.103 -7.288 -51.744 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -32.636 -5.891 -50.794 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -32.943 -5.839 -53.829 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -34.228 -5.407 -52.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -33.056 -3.460 -53.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -32.828 -3.640 -51.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -31.583 -4.058 -52.905 1.00 0.00 H new ATOM 509 N GLY A 33 -29.253 -9.961 -52.659 1.00 0.00 N ATOM 510 CA GLY A 33 -29.117 -10.816 -53.844 1.00 0.00 C ATOM 511 C GLY A 33 -27.834 -11.660 -53.883 1.00 0.00 C ATOM 512 O GLY A 33 -27.631 -12.411 -54.839 1.00 0.00 O ATOM 0 H GLY A 33 -29.774 -10.415 -51.909 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -29.977 -11.484 -53.894 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -29.150 -10.188 -54.734 1.00 0.00 H new ATOM 516 N HIS A 34 -26.965 -11.544 -52.870 1.00 0.00 N ATOM 517 CA HIS A 34 -25.689 -12.261 -52.756 1.00 0.00 C ATOM 518 C HIS A 34 -25.200 -12.362 -51.294 1.00 0.00 C ATOM 519 O HIS A 34 -25.797 -11.782 -50.386 1.00 0.00 O ATOM 520 CB HIS A 34 -24.640 -11.562 -53.648 1.00 0.00 C ATOM 521 CG HIS A 34 -24.219 -10.187 -53.183 1.00 0.00 C ATOM 522 ND1 HIS A 34 -24.799 -8.981 -53.524 1.00 0.00 N ATOM 523 CD2 HIS A 34 -23.127 -9.900 -52.410 1.00 0.00 C ATOM 524 CE1 HIS A 34 -24.063 -7.997 -52.978 1.00 0.00 C ATOM 525 NE2 HIS A 34 -23.042 -8.513 -52.279 1.00 0.00 N ATOM 0 H HIS A 34 -27.138 -10.925 -52.078 1.00 0.00 H new ATOM 0 HA HIS A 34 -25.837 -13.286 -53.097 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -23.755 -12.196 -53.707 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -25.041 -11.480 -54.658 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -25.638 -8.858 -54.091 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -22.449 -10.621 -51.977 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -24.265 -6.942 -53.087 1.00 0.00 H new ATOM 533 N TRP A 35 -24.097 -13.088 -51.080 1.00 0.00 N ATOM 534 CA TRP A 35 -23.413 -13.300 -49.791 1.00 0.00 C ATOM 535 C TRP A 35 -21.967 -12.774 -49.865 1.00 0.00 C ATOM 536 O TRP A 35 -21.445 -12.549 -50.958 1.00 0.00 O ATOM 537 CB TRP A 35 -23.342 -14.806 -49.479 1.00 0.00 C ATOM 538 CG TRP A 35 -24.557 -15.533 -48.992 1.00 0.00 C ATOM 539 CD1 TRP A 35 -25.847 -15.282 -49.309 1.00 0.00 C ATOM 540 CD2 TRP A 35 -24.585 -16.704 -48.119 1.00 0.00 C ATOM 541 NE1 TRP A 35 -26.663 -16.228 -48.718 1.00 0.00 N ATOM 542 CE2 TRP A 35 -25.930 -17.169 -48.028 1.00 0.00 C ATOM 543 CE3 TRP A 35 -23.603 -17.432 -47.408 1.00 0.00 C ATOM 544 CZ2 TRP A 35 -26.274 -18.331 -47.321 1.00 0.00 C ATOM 545 CZ3 TRP A 35 -23.946 -18.571 -46.654 1.00 0.00 C ATOM 546 CH2 TRP A 35 -25.274 -19.026 -46.617 1.00 0.00 C ATOM 0 H TRP A 35 -23.627 -13.573 -51.844 1.00 0.00 H new ATOM 0 HA TRP A 35 -23.972 -12.771 -49.019 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -23.007 -15.308 -50.386 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -22.561 -14.945 -48.731 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -26.188 -14.466 -49.930 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -27.681 -16.229 -48.784 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -22.573 -17.109 -47.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -27.294 -18.687 -47.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -23.183 -19.098 -46.101 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -25.527 -19.909 -46.049 1.00 0.00 H new ATOM 557 N ALA A 36 -21.286 -12.648 -48.720 1.00 0.00 N ATOM 558 CA ALA A 36 -19.890 -12.207 -48.623 1.00 0.00 C ATOM 559 C ALA A 36 -18.947 -12.931 -49.610 1.00 0.00 C ATOM 560 O ALA A 36 -18.104 -12.292 -50.242 1.00 0.00 O ATOM 561 CB ALA A 36 -19.435 -12.362 -47.166 1.00 0.00 C ATOM 0 H ALA A 36 -21.702 -12.855 -47.812 1.00 0.00 H new ATOM 0 HA ALA A 36 -19.836 -11.159 -48.918 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -18.398 -12.039 -47.072 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.065 -11.750 -46.521 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.518 -13.407 -46.868 1.00 0.00 H new ATOM 567 N LYS A 37 -19.131 -14.251 -49.800 1.00 0.00 N ATOM 568 CA LYS A 37 -18.382 -15.110 -50.748 1.00 0.00 C ATOM 569 C LYS A 37 -18.417 -14.635 -52.214 1.00 0.00 C ATOM 570 O LYS A 37 -17.627 -15.112 -53.027 1.00 0.00 O ATOM 571 CB LYS A 37 -18.897 -16.561 -50.652 1.00 0.00 C ATOM 572 CG LYS A 37 -18.452 -17.281 -49.366 1.00 0.00 C ATOM 573 CD LYS A 37 -18.965 -18.732 -49.359 1.00 0.00 C ATOM 574 CE LYS A 37 -18.365 -19.543 -48.202 1.00 0.00 C ATOM 575 NZ LYS A 37 -18.876 -20.937 -48.209 1.00 0.00 N1+ ATOM 0 H LYS A 37 -19.834 -14.774 -49.277 1.00 0.00 H new ATOM 0 HA LYS A 37 -17.337 -15.046 -50.446 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -19.986 -16.557 -50.699 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -18.543 -17.123 -51.516 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -17.364 -17.273 -49.295 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -18.833 -16.750 -48.494 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -20.052 -18.733 -49.278 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -18.715 -19.210 -50.306 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -17.278 -19.550 -48.283 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -18.611 -19.066 -47.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -18.456 -21.465 -47.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -19.911 -20.928 -48.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -18.620 -21.396 -49.106 1.00 0.00 H new ATOM 589 N ASP A 38 -19.320 -13.723 -52.565 1.00 0.00 N ATOM 590 CA ASP A 38 -19.521 -13.144 -53.897 1.00 0.00 C ATOM 591 C ASP A 38 -19.650 -11.602 -53.864 1.00 0.00 C ATOM 592 O ASP A 38 -20.097 -10.991 -54.839 1.00 0.00 O ATOM 593 CB ASP A 38 -20.780 -13.808 -54.470 1.00 0.00 C ATOM 594 CG ASP A 38 -20.904 -13.678 -55.999 1.00 0.00 C ATOM 595 OD1 ASP A 38 -19.905 -13.925 -56.718 1.00 0.00 O ATOM 596 OD2 ASP A 38 -22.021 -13.386 -56.493 1.00 0.00 O1- ATOM 0 H ASP A 38 -19.976 -13.341 -51.883 1.00 0.00 H new ATOM 0 HA ASP A 38 -18.652 -13.335 -54.527 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -20.777 -14.865 -54.203 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -21.659 -13.364 -54.003 1.00 0.00 H new ATOM 601 N CYS A 39 -19.286 -10.963 -52.742 1.00 0.00 N ATOM 602 CA CYS A 39 -19.398 -9.518 -52.535 1.00 0.00 C ATOM 603 C CYS A 39 -18.635 -8.665 -53.588 1.00 0.00 C ATOM 604 O CYS A 39 -17.441 -8.900 -53.820 1.00 0.00 O ATOM 605 CB CYS A 39 -18.942 -9.240 -51.103 1.00 0.00 C ATOM 606 SG CYS A 39 -18.988 -7.465 -50.766 1.00 0.00 S ATOM 0 H CYS A 39 -18.897 -11.452 -51.936 1.00 0.00 H new ATOM 0 HA CYS A 39 -20.434 -9.211 -52.677 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -19.586 -9.768 -50.400 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.931 -9.619 -50.956 1.00 0.00 H new ATOM 0 HG CYS A 39 -19.232 -7.269 -49.504 1.00 0.00 H new ATOM 611 N PRO A 40 -19.277 -7.649 -54.214 1.00 0.00 N ATOM 612 CA PRO A 40 -18.642 -6.795 -55.220 1.00 0.00 C ATOM 613 C PRO A 40 -17.548 -5.883 -54.640 1.00 0.00 C ATOM 614 O PRO A 40 -16.744 -5.347 -55.407 1.00 0.00 O ATOM 615 CB PRO A 40 -19.778 -5.997 -55.865 1.00 0.00 C ATOM 616 CG PRO A 40 -20.814 -5.895 -54.751 1.00 0.00 C ATOM 617 CD PRO A 40 -20.653 -7.218 -54.005 1.00 0.00 C ATOM 0 HA PRO A 40 -18.112 -7.402 -55.954 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -19.442 -5.013 -56.193 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -20.179 -6.506 -56.742 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -20.624 -5.040 -54.101 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -21.822 -5.776 -55.148 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -20.862 -7.092 -52.943 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -21.354 -7.963 -54.382 1.00 0.00 H new