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= 0.69 USER MOD Set 1.2: A 29 CYS SG : rot 180:sc= 0.198 USER MOD Set 1.3: A 34 HIS : no HD1:sc= -1.74 X(o=-0.85,f=-0.62) USER MOD Set 1.4: A 39 CYS SG : rot 150:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0489 (180deg=-0.262) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 35.792 -17.641 -3.591 1.00 0.00 N ATOM 383 CA GLN A 25 34.421 -17.104 -3.672 1.00 0.00 C ATOM 384 C GLN A 25 33.943 -16.431 -2.370 1.00 0.00 C ATOM 385 O GLN A 25 34.526 -16.624 -1.304 1.00 0.00 O ATOM 386 CB GLN A 25 33.450 -18.237 -4.051 1.00 0.00 C ATOM 387 CG GLN A 25 33.632 -18.742 -5.489 1.00 0.00 C ATOM 388 CD GLN A 25 32.687 -19.895 -5.837 1.00 0.00 C ATOM 389 OE1 GLN A 25 32.072 -20.536 -4.993 1.00 0.00 O ATOM 390 NE2 GLN A 25 32.534 -20.215 -7.106 1.00 0.00 N ATOM 0 HA GLN A 25 34.434 -16.327 -4.437 1.00 0.00 H new ATOM 0 HB2 GLN A 25 33.588 -19.070 -3.361 1.00 0.00 H new ATOM 0 HB3 GLN A 25 32.426 -17.885 -3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 25 33.463 -17.918 -6.183 1.00 0.00 H new ATOM 0 HG3 GLN A 25 34.663 -19.069 -5.627 1.00 0.00 H new ATOM 0 HE21 GLN A 25 33.035 -19.696 -7.827 1.00 0.00 H new ATOM 0 HE22 GLN A 25 31.914 -20.982 -7.367 1.00 0.00 H new ATOM 399 N CYS A 26 32.867 -15.645 -2.448 1.00 0.00 N ATOM 400 CA CYS A 26 32.263 -14.935 -1.320 1.00 0.00 C ATOM 401 C CYS A 26 31.207 -15.775 -0.571 1.00 0.00 C ATOM 402 O CYS A 26 30.218 -16.209 -1.166 1.00 0.00 O ATOM 403 CB CYS A 26 31.638 -13.661 -1.894 1.00 0.00 C ATOM 404 SG CYS A 26 30.771 -12.769 -0.582 1.00 0.00 S ATOM 0 H CYS A 26 32.377 -15.480 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 26 33.028 -14.713 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 26 32.412 -13.028 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 26 30.945 -13.913 -2.696 1.00 0.00 H new ATOM 0 HG CYS A 26 30.242 -11.686 -1.070 1.00 0.00 H new ATOM 409 N ALA A 27 31.361 -15.961 0.746 1.00 0.00 N ATOM 410 CA ALA A 27 30.366 -16.672 1.561 1.00 0.00 C ATOM 411 C ALA A 27 29.025 -15.913 1.736 1.00 0.00 C ATOM 412 O ALA A 27 28.087 -16.487 2.292 1.00 0.00 O ATOM 413 CB ALA A 27 30.981 -17.015 2.924 1.00 0.00 C ATOM 0 H ALA A 27 32.169 -15.628 1.272 1.00 0.00 H new ATOM 0 HA ALA A 27 30.107 -17.582 1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 27 30.246 -17.543 3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 27 31.855 -17.650 2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 27 31.279 -16.097 3.430 1.00 0.00 H new ATOM 419 N TYR A 28 28.917 -14.654 1.281 1.00 0.00 N ATOM 420 CA TYR A 28 27.721 -13.810 1.412 1.00 0.00 C ATOM 421 C TYR A 28 26.927 -13.627 0.101 1.00 0.00 C ATOM 422 O TYR A 28 25.697 -13.575 0.147 1.00 0.00 O ATOM 423 CB TYR A 28 28.152 -12.448 1.978 1.00 0.00 C ATOM 424 CG TYR A 28 27.011 -11.565 2.447 1.00 0.00 C ATOM 425 CD1 TYR A 28 26.194 -11.997 3.510 1.00 0.00 C ATOM 426 CD2 TYR A 28 26.765 -10.318 1.836 1.00 0.00 C ATOM 427 CE1 TYR A 28 25.102 -11.214 3.921 1.00 0.00 C ATOM 428 CE2 TYR A 28 25.687 -9.518 2.268 1.00 0.00 C ATOM 429 CZ TYR A 28 24.835 -9.975 3.298 1.00 0.00 C ATOM 430 OH TYR A 28 23.757 -9.227 3.669 1.00 0.00 O ATOM 0 H TYR A 28 29.682 -14.183 0.798 1.00 0.00 H new ATOM 0 HA TYR A 28 27.034 -14.320 2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 28 28.830 -12.616 2.814 1.00 0.00 H new ATOM 0 HB3 TYR A 28 28.715 -11.914 1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 28 26.407 -12.931 4.009 1.00 0.00 H new ATOM 0 HD2 TYR A 28 27.404 -9.975 1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 28 24.463 -11.562 4.719 1.00 0.00 H new ATOM 0 HE2 TYR A 28 25.513 -8.555 1.811 1.00 0.00 H new ATOM 0 HH TYR A 28 23.730 -8.405 3.135 1.00 0.00 H new ATOM 440 N CYS A 29 27.597 -13.546 -1.060 1.00 0.00 N ATOM 441 CA CYS A 29 26.948 -13.373 -2.374 1.00 0.00 C ATOM 442 C CYS A 29 27.376 -14.390 -3.463 1.00 0.00 C ATOM 443 O CYS A 29 26.774 -14.427 -4.542 1.00 0.00 O ATOM 444 CB CYS A 29 27.119 -11.914 -2.831 1.00 0.00 C ATOM 445 SG CYS A 29 28.639 -11.707 -3.793 1.00 0.00 S ATOM 0 H CYS A 29 28.614 -13.599 -1.116 1.00 0.00 H new ATOM 0 HA CYS A 29 25.890 -13.597 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 29 26.261 -11.615 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 29 27.143 -11.258 -1.961 1.00 0.00 H new ATOM 0 HG CYS A 29 28.752 -10.466 -4.165 1.00 0.00 H new ATOM 450 N LYS A 30 28.379 -15.237 -3.180 1.00 0.00 N ATOM 451 CA LYS A 30 28.919 -16.292 -4.061 1.00 0.00 C ATOM 452 C LYS A 30 29.639 -15.815 -5.332 1.00 0.00 C ATOM 453 O LYS A 30 29.987 -16.643 -6.177 1.00 0.00 O ATOM 454 CB LYS A 30 27.886 -17.420 -4.275 1.00 0.00 C ATOM 455 CG LYS A 30 27.429 -17.990 -2.922 1.00 0.00 C ATOM 456 CD LYS A 30 26.578 -19.259 -3.068 1.00 0.00 C ATOM 457 CE LYS A 30 26.164 -19.820 -1.697 1.00 0.00 C ATOM 458 NZ LYS A 30 27.341 -20.166 -0.860 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.863 -15.205 -2.283 1.00 0.00 H new ATOM 0 HA LYS A 30 29.756 -16.727 -3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 30 27.026 -17.036 -4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 30 28.324 -18.213 -4.882 1.00 0.00 H new ATOM 0 HG2 LYS A 30 28.305 -18.213 -2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 30 26.855 -17.232 -2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 30 25.687 -19.036 -3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 30 27.140 -20.014 -3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 30 25.551 -19.086 -1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 30 25.547 -20.707 -1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 27.036 -20.751 -0.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.030 -20.695 -1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 27.783 -19.294 -0.505 1.00 0.00 H new ATOM 472 N GLU A 31 29.940 -14.518 -5.457 1.00 0.00 N ATOM 473 CA GLU A 31 30.796 -14.003 -6.542 1.00 0.00 C ATOM 474 C GLU A 31 32.218 -14.596 -6.407 1.00 0.00 C ATOM 475 O GLU A 31 32.622 -14.984 -5.306 1.00 0.00 O ATOM 476 CB GLU A 31 30.896 -12.465 -6.458 1.00 0.00 C ATOM 477 CG GLU A 31 31.596 -11.768 -7.637 1.00 0.00 C ATOM 478 CD GLU A 31 31.021 -12.184 -9.004 1.00 0.00 C ATOM 479 OE1 GLU A 31 31.461 -13.227 -9.543 1.00 0.00 O ATOM 480 OE2 GLU A 31 30.127 -11.480 -9.538 1.00 0.00 O1- ATOM 0 H GLU A 31 29.603 -13.798 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 31 30.356 -14.290 -7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.888 -12.060 -6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 31 31.426 -12.205 -5.542 1.00 0.00 H new ATOM 0 HG2 GLU A 31 31.502 -10.688 -7.522 1.00 0.00 H new ATOM 0 HG3 GLU A 31 32.661 -12.000 -7.610 1.00 0.00 H new ATOM 487 N LYS A 32 33.004 -14.620 -7.492 1.00 0.00 N ATOM 488 CA LYS A 32 34.406 -15.083 -7.493 1.00 0.00 C ATOM 489 C LYS A 32 35.395 -13.909 -7.561 1.00 0.00 C ATOM 490 O LYS A 32 35.140 -12.904 -8.227 1.00 0.00 O ATOM 491 CB LYS A 32 34.635 -16.126 -8.604 1.00 0.00 C ATOM 492 CG LYS A 32 34.467 -15.584 -10.037 1.00 0.00 C ATOM 493 CD LYS A 32 34.604 -16.672 -11.112 1.00 0.00 C ATOM 494 CE LYS A 32 36.022 -17.261 -11.173 1.00 0.00 C ATOM 495 NZ LYS A 32 36.152 -18.256 -12.271 1.00 0.00 N1+ ATOM 0 H LYS A 32 32.682 -14.314 -8.410 1.00 0.00 H new ATOM 0 HA LYS A 32 34.601 -15.581 -6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 32 35.640 -16.534 -8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 32 33.939 -16.952 -8.458 1.00 0.00 H new ATOM 0 HG2 LYS A 32 33.489 -15.112 -10.128 1.00 0.00 H new ATOM 0 HG3 LYS A 32 35.212 -14.809 -10.216 1.00 0.00 H new ATOM 0 HD2 LYS A 32 33.890 -17.471 -10.910 1.00 0.00 H new ATOM 0 HD3 LYS A 32 34.346 -16.253 -12.084 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.745 -16.458 -11.321 1.00 0.00 H new ATOM 0 HE3 LYS A 32 36.262 -17.735 -10.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 37.121 -18.634 -12.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.479 -19.034 -12.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.947 -17.797 -13.181 1.00 0.00 H new ATOM 509 N GLY A 33 36.527 -14.042 -6.868 1.00 0.00 N ATOM 510 CA GLY A 33 37.611 -13.047 -6.808 1.00 0.00 C ATOM 511 C GLY A 33 37.741 -12.295 -5.473 1.00 0.00 C ATOM 512 O GLY A 33 38.710 -11.557 -5.288 1.00 0.00 O ATOM 0 H GLY A 33 36.726 -14.873 -6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 33 38.555 -13.550 -7.016 1.00 0.00 H new ATOM 0 HA3 GLY A 33 37.457 -12.318 -7.603 1.00 0.00 H new ATOM 516 N HIS A 34 36.799 -12.474 -4.539 1.00 0.00 N ATOM 517 CA HIS A 34 36.792 -11.848 -3.208 1.00 0.00 C ATOM 518 C HIS A 34 36.093 -12.740 -2.162 1.00 0.00 C ATOM 519 O HIS A 34 35.496 -13.761 -2.501 1.00 0.00 O ATOM 520 CB HIS A 34 36.139 -10.452 -3.286 1.00 0.00 C ATOM 521 CG HIS A 34 34.658 -10.448 -3.590 1.00 0.00 C ATOM 522 ND1 HIS A 34 34.073 -10.253 -4.825 1.00 0.00 N ATOM 523 CD2 HIS A 34 33.638 -10.562 -2.681 1.00 0.00 C ATOM 524 CE1 HIS A 34 32.738 -10.250 -4.658 1.00 0.00 C ATOM 525 NE2 HIS A 34 32.430 -10.449 -3.371 1.00 0.00 N ATOM 0 H HIS A 34 35.992 -13.079 -4.693 1.00 0.00 H new ATOM 0 HA HIS A 34 37.825 -11.730 -2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 34 36.300 -9.940 -2.337 1.00 0.00 H new ATOM 0 HB3 HIS A 34 36.652 -9.871 -4.052 1.00 0.00 H new ATOM 0 HD2 HIS A 34 33.750 -10.713 -1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 34 32.018 -10.107 -5.450 1.00 0.00 H new ATOM 0 HE2 HIS A 34 31.493 -10.507 -2.971 1.00 0.00 H new ATOM 533 N TRP A 35 36.157 -12.339 -0.887 1.00 0.00 N ATOM 534 CA TRP A 35 35.532 -13.008 0.268 1.00 0.00 C ATOM 535 C TRP A 35 34.470 -12.091 0.898 1.00 0.00 C ATOM 536 O TRP A 35 34.485 -10.879 0.676 1.00 0.00 O ATOM 537 CB TRP A 35 36.611 -13.367 1.306 1.00 0.00 C ATOM 538 CG TRP A 35 37.410 -14.617 1.074 1.00 0.00 C ATOM 539 CD1 TRP A 35 37.865 -15.083 -0.114 1.00 0.00 C ATOM 540 CD2 TRP A 35 37.855 -15.589 2.073 1.00 0.00 C ATOM 541 NE1 TRP A 35 38.548 -16.267 0.079 1.00 0.00 N ATOM 542 CE2 TRP A 35 38.560 -16.633 1.405 1.00 0.00 C ATOM 543 CE3 TRP A 35 37.718 -15.707 3.476 1.00 0.00 C ATOM 544 CZ2 TRP A 35 39.085 -17.740 2.081 1.00 0.00 C ATOM 545 CZ3 TRP A 35 38.255 -16.812 4.168 1.00 0.00 C ATOM 546 CH2 TRP A 35 38.933 -17.829 3.474 1.00 0.00 C ATOM 0 H TRP A 35 36.669 -11.500 -0.616 1.00 0.00 H new ATOM 0 HA TRP A 35 35.045 -13.923 -0.068 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.307 -12.531 1.370 1.00 0.00 H new ATOM 0 HB3 TRP A 35 36.126 -13.454 2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 35 37.716 -14.601 -1.069 1.00 0.00 H new ATOM 0 HE1 TRP A 35 38.989 -16.803 -0.668 1.00 0.00 H new ATOM 0 HE3 TRP A 35 37.194 -14.939 4.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 39.601 -18.517 1.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 38.144 -16.877 5.240 1.00 0.00 H new ATOM 0 HH2 TRP A 35 39.336 -18.676 4.010 1.00 0.00 H new ATOM 557 N ALA A 36 33.565 -12.638 1.717 1.00 0.00 N ATOM 558 CA ALA A 36 32.483 -11.888 2.369 1.00 0.00 C ATOM 559 C ALA A 36 32.949 -10.608 3.085 1.00 0.00 C ATOM 560 O ALA A 36 32.303 -9.561 2.990 1.00 0.00 O ATOM 561 CB ALA A 36 31.750 -12.836 3.327 1.00 0.00 C ATOM 0 H ALA A 36 33.563 -13.631 1.950 1.00 0.00 H new ATOM 0 HA ALA A 36 31.807 -11.531 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 36 30.941 -12.299 3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 36 31.338 -13.674 2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.449 -13.210 4.075 1.00 0.00 H new ATOM 567 N LYS A 37 34.093 -10.668 3.775 1.00 0.00 N ATOM 568 CA LYS A 37 34.701 -9.546 4.521 1.00 0.00 C ATOM 569 C LYS A 37 35.193 -8.384 3.632 1.00 0.00 C ATOM 570 O LYS A 37 35.625 -7.352 4.143 1.00 0.00 O ATOM 571 CB LYS A 37 35.803 -10.088 5.459 1.00 0.00 C ATOM 572 CG LYS A 37 35.416 -11.361 6.248 1.00 0.00 C ATOM 573 CD LYS A 37 34.089 -11.261 7.028 1.00 0.00 C ATOM 574 CE LYS A 37 33.636 -12.648 7.501 1.00 0.00 C ATOM 575 NZ LYS A 37 32.262 -12.601 8.067 1.00 0.00 N1+ ATOM 0 H LYS A 37 34.644 -11.524 3.835 1.00 0.00 H new ATOM 0 HA LYS A 37 33.913 -9.093 5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 37 36.692 -10.302 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 37 36.073 -9.306 6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 37 35.349 -12.197 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 37 36.217 -11.594 6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 37 34.214 -10.601 7.886 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.321 -10.818 6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 37 33.664 -13.347 6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 37 34.330 -13.023 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.982 -13.553 8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.243 -11.951 8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 31.598 -12.266 7.340 1.00 0.00 H new ATOM 589 N ASP A 38 35.082 -8.537 2.312 1.00 0.00 N ATOM 590 CA ASP A 38 35.430 -7.575 1.260 1.00 0.00 C ATOM 591 C ASP A 38 34.309 -7.459 0.193 1.00 0.00 C ATOM 592 O ASP A 38 34.526 -6.864 -0.866 1.00 0.00 O ATOM 593 CB ASP A 38 36.764 -8.009 0.622 1.00 0.00 C ATOM 594 CG ASP A 38 37.954 -7.835 1.579 1.00 0.00 C ATOM 595 OD1 ASP A 38 38.438 -6.689 1.737 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 38.430 -8.846 2.151 1.00 0.00 O ATOM 0 H ASP A 38 34.718 -9.404 1.917 1.00 0.00 H new ATOM 0 HA ASP A 38 35.538 -6.584 1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 38 36.695 -9.053 0.318 1.00 0.00 H new ATOM 0 HB3 ASP A 38 36.939 -7.425 -0.281 1.00 0.00 H new ATOM 601 N CYS A 39 33.117 -8.029 0.443 1.00 0.00 N ATOM 602 CA CYS A 39 31.986 -8.052 -0.491 1.00 0.00 C ATOM 603 C CYS A 39 31.556 -6.657 -1.026 1.00 0.00 C ATOM 604 O CYS A 39 31.087 -5.820 -0.240 1.00 0.00 O ATOM 605 CB CYS A 39 30.843 -8.793 0.203 1.00 0.00 C ATOM 606 SG CYS A 39 29.403 -8.879 -0.894 1.00 0.00 S ATOM 0 H CYS A 39 32.912 -8.498 1.325 1.00 0.00 H new ATOM 0 HA CYS A 39 32.294 -8.572 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 39 31.163 -9.799 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 39 30.576 -8.282 1.128 1.00 0.00 H new ATOM 0 HG CYS A 39 28.727 -9.960 -0.639 1.00 0.00 H new ATOM 611 N PRO A 40 31.667 -6.379 -2.348 1.00 0.00 N ATOM 612 CA PRO A 40 31.259 -5.103 -2.949 1.00 0.00 C ATOM 613 C PRO A 40 29.770 -4.768 -2.782 1.00 0.00 C ATOM 614 O PRO A 40 29.392 -3.600 -2.883 1.00 0.00 O ATOM 615 CB PRO A 40 31.602 -5.199 -4.443 1.00 0.00 C ATOM 616 CG PRO A 40 32.624 -6.326 -4.522 1.00 0.00 C ATOM 617 CD PRO A 40 32.176 -7.250 -3.397 1.00 0.00 C ATOM 0 HA PRO A 40 31.787 -4.299 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 40 30.718 -5.421 -5.041 1.00 0.00 H new ATOM 0 HB3 PRO A 40 32.013 -4.262 -4.818 1.00 0.00 H new ATOM 0 HG2 PRO A 40 32.604 -6.826 -5.491 1.00 0.00 H new ATOM 0 HG3 PRO A 40 33.641 -5.964 -4.370 1.00 0.00 H new ATOM 0 HD2 PRO A 40 31.405 -7.940 -3.741 1.00 0.00 H new ATOM 0 HD3 PRO A 40 33.007 -7.855 -3.034 1.00 0.00 H new