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= 0.733 USER MOD Set 1.2: A 29 CYS SG : rot -65:sc= -0.501 USER MOD Set 1.3: A 39 CYS SG : rot 160:sc= 0 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+ 173:sc= 1.22 (180deg=1.09) USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= 1.34 (180deg=1.22) USER MOD Single : A 34 HIS : no HD1:sc= -0.679 K(o=-0.68,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 41.911 -6.420 -2.819 1.00 0.00 N ATOM 383 CA GLN A 25 40.787 -6.813 -3.689 1.00 0.00 C ATOM 384 C GLN A 25 40.106 -8.137 -3.284 1.00 0.00 C ATOM 385 O GLN A 25 40.642 -8.924 -2.499 1.00 0.00 O ATOM 386 CB GLN A 25 41.273 -6.861 -5.153 1.00 0.00 C ATOM 387 CG GLN A 25 41.724 -5.480 -5.665 1.00 0.00 C ATOM 388 CD GLN A 25 42.126 -5.485 -7.139 1.00 0.00 C ATOM 389 OE1 GLN A 25 41.394 -5.914 -8.022 1.00 0.00 O ATOM 390 NE2 GLN A 25 43.296 -4.976 -7.475 1.00 0.00 N ATOM 0 HA GLN A 25 40.013 -6.055 -3.572 1.00 0.00 H new ATOM 0 HB2 GLN A 25 42.101 -7.565 -5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 25 40.471 -7.237 -5.788 1.00 0.00 H new ATOM 0 HG2 GLN A 25 40.916 -4.764 -5.518 1.00 0.00 H new ATOM 0 HG3 GLN A 25 42.567 -5.136 -5.066 1.00 0.00 H new ATOM 0 HE21 GLN A 25 43.920 -4.613 -6.754 1.00 0.00 H new ATOM 0 HE22 GLN A 25 43.576 -4.945 -8.455 1.00 0.00 H new ATOM 399 N CYS A 26 38.903 -8.384 -3.811 1.00 0.00 N ATOM 400 CA CYS A 26 38.067 -9.549 -3.518 1.00 0.00 C ATOM 401 C CYS A 26 38.272 -10.726 -4.488 1.00 0.00 C ATOM 402 O CYS A 26 38.059 -10.596 -5.696 1.00 0.00 O ATOM 403 CB CYS A 26 36.614 -9.069 -3.558 1.00 0.00 C ATOM 404 SG CYS A 26 35.508 -10.470 -3.255 1.00 0.00 S ATOM 0 H CYS A 26 38.468 -7.750 -4.481 1.00 0.00 H new ATOM 0 HA CYS A 26 38.346 -9.942 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.454 -8.296 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.394 -8.621 -4.527 1.00 0.00 H new ATOM 0 HG CYS A 26 34.274 -10.063 -3.287 1.00 0.00 H new ATOM 409 N ALA A 27 38.616 -11.906 -3.963 1.00 0.00 N ATOM 410 CA ALA A 27 38.750 -13.117 -4.775 1.00 0.00 C ATOM 411 C ALA A 27 37.425 -13.597 -5.407 1.00 0.00 C ATOM 412 O ALA A 27 37.473 -14.359 -6.373 1.00 0.00 O ATOM 413 CB ALA A 27 39.359 -14.226 -3.910 1.00 0.00 C ATOM 0 H ALA A 27 38.808 -12.047 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 27 39.402 -12.872 -5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 27 39.464 -15.134 -4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 27 40.339 -13.911 -3.552 1.00 0.00 H new ATOM 0 HB3 ALA A 27 38.707 -14.423 -3.059 1.00 0.00 H new ATOM 419 N TYR A 28 36.257 -13.172 -4.905 1.00 0.00 N ATOM 420 CA TYR A 28 34.949 -13.620 -5.401 1.00 0.00 C ATOM 421 C TYR A 28 34.326 -12.730 -6.487 1.00 0.00 C ATOM 422 O TYR A 28 33.776 -13.263 -7.454 1.00 0.00 O ATOM 423 CB TYR A 28 33.992 -13.765 -4.206 1.00 0.00 C ATOM 424 CG TYR A 28 32.653 -14.407 -4.521 1.00 0.00 C ATOM 425 CD1 TYR A 28 32.593 -15.585 -5.293 1.00 0.00 C ATOM 426 CD2 TYR A 28 31.463 -13.843 -4.018 1.00 0.00 C ATOM 427 CE1 TYR A 28 31.358 -16.191 -5.568 1.00 0.00 C ATOM 428 CE2 TYR A 28 30.221 -14.453 -4.285 1.00 0.00 C ATOM 429 CZ TYR A 28 30.165 -15.633 -5.059 1.00 0.00 C ATOM 430 OH TYR A 28 28.969 -16.227 -5.304 1.00 0.00 O ATOM 0 H TYR A 28 36.193 -12.503 -4.138 1.00 0.00 H new ATOM 0 HA TYR A 28 35.115 -14.577 -5.895 1.00 0.00 H new ATOM 0 HB2 TYR A 28 34.487 -14.355 -3.435 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.812 -12.776 -3.784 1.00 0.00 H new ATOM 0 HD1 TYR A 28 33.503 -16.024 -5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 28 31.503 -12.941 -3.426 1.00 0.00 H new ATOM 0 HE1 TYR A 28 31.320 -17.087 -6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 28 29.312 -14.018 -3.898 1.00 0.00 H new ATOM 0 HH TYR A 28 28.254 -15.710 -4.878 1.00 0.00 H new ATOM 440 N CYS A 29 34.417 -11.399 -6.359 1.00 0.00 N ATOM 441 CA CYS A 29 33.823 -10.448 -7.310 1.00 0.00 C ATOM 442 C CYS A 29 34.827 -9.469 -7.962 1.00 0.00 C ATOM 443 O CYS A 29 34.449 -8.707 -8.859 1.00 0.00 O ATOM 444 CB CYS A 29 32.646 -9.741 -6.618 1.00 0.00 C ATOM 445 SG CYS A 29 33.226 -8.295 -5.706 1.00 0.00 S ATOM 0 H CYS A 29 34.908 -10.948 -5.587 1.00 0.00 H new ATOM 0 HA CYS A 29 33.458 -11.014 -8.167 1.00 0.00 H new ATOM 0 HB2 CYS A 29 31.908 -9.438 -7.361 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.148 -10.432 -5.938 1.00 0.00 H new ATOM 0 HG CYS A 29 34.009 -8.676 -4.741 1.00 0.00 H new ATOM 450 N LYS A 30 36.104 -9.503 -7.544 1.00 0.00 N ATOM 451 CA LYS A 30 37.212 -8.672 -8.047 1.00 0.00 C ATOM 452 C LYS A 30 37.077 -7.162 -7.752 1.00 0.00 C ATOM 453 O LYS A 30 37.844 -6.361 -8.287 1.00 0.00 O ATOM 454 CB LYS A 30 37.575 -9.054 -9.504 1.00 0.00 C ATOM 455 CG LYS A 30 38.339 -10.391 -9.658 1.00 0.00 C ATOM 456 CD LYS A 30 37.587 -11.676 -9.255 1.00 0.00 C ATOM 457 CE LYS A 30 38.425 -12.911 -9.618 1.00 0.00 C ATOM 458 NZ LYS A 30 37.814 -14.174 -9.128 1.00 0.00 N1+ ATOM 0 H LYS A 30 36.407 -10.143 -6.809 1.00 0.00 H new ATOM 0 HA LYS A 30 38.093 -8.915 -7.453 1.00 0.00 H new ATOM 0 HB2 LYS A 30 36.657 -9.108 -10.089 1.00 0.00 H new ATOM 0 HB3 LYS A 30 38.180 -8.255 -9.933 1.00 0.00 H new ATOM 0 HG2 LYS A 30 38.644 -10.489 -10.700 1.00 0.00 H new ATOM 0 HG3 LYS A 30 39.251 -10.331 -9.063 1.00 0.00 H new ATOM 0 HD2 LYS A 30 37.383 -11.667 -8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 30 36.624 -11.718 -9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 30 38.541 -12.963 -10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 30 39.424 -12.806 -9.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 38.350 -14.985 -9.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 37.835 -14.189 -8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 36.829 -14.233 -9.455 1.00 0.00 H new ATOM 472 N GLU A 31 36.162 -6.757 -6.861 1.00 0.00 N ATOM 473 CA GLU A 31 36.081 -5.368 -6.360 1.00 0.00 C ATOM 474 C GLU A 31 37.274 -5.042 -5.437 1.00 0.00 C ATOM 475 O GLU A 31 38.070 -5.921 -5.095 1.00 0.00 O ATOM 476 CB GLU A 31 34.755 -5.120 -5.610 1.00 0.00 C ATOM 477 CG GLU A 31 33.603 -4.757 -6.561 1.00 0.00 C ATOM 478 CD GLU A 31 33.783 -3.379 -7.240 1.00 0.00 C ATOM 479 OE1 GLU A 31 34.674 -2.589 -6.835 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 33.024 -3.071 -8.190 1.00 0.00 O ATOM 0 H GLU A 31 35.456 -7.377 -6.465 1.00 0.00 H new ATOM 0 HA GLU A 31 36.117 -4.708 -7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 31 34.488 -6.013 -5.045 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.894 -4.315 -4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 31 33.520 -5.525 -7.330 1.00 0.00 H new ATOM 0 HG3 GLU A 31 32.666 -4.760 -6.004 1.00 0.00 H new ATOM 487 N LYS A 32 37.386 -3.778 -5.007 1.00 0.00 N ATOM 488 CA LYS A 32 38.450 -3.265 -4.128 1.00 0.00 C ATOM 489 C LYS A 32 37.924 -2.785 -2.768 1.00 0.00 C ATOM 490 O LYS A 32 36.757 -2.410 -2.633 1.00 0.00 O ATOM 491 CB LYS A 32 39.268 -2.171 -4.852 1.00 0.00 C ATOM 492 CG LYS A 32 38.455 -0.966 -5.369 1.00 0.00 C ATOM 493 CD LYS A 32 38.023 -1.121 -6.839 1.00 0.00 C ATOM 494 CE LYS A 32 37.116 0.021 -7.319 1.00 0.00 C ATOM 495 NZ LYS A 32 35.762 -0.044 -6.708 1.00 0.00 N1+ ATOM 0 H LYS A 32 36.714 -3.057 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 32 39.116 -4.099 -3.905 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.035 -1.804 -4.170 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.785 -2.627 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 32 37.569 -0.838 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.052 -0.060 -5.265 1.00 0.00 H new ATOM 0 HD2 LYS A 32 38.910 -1.163 -7.471 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.500 -2.069 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 32 37.578 0.977 -7.074 1.00 0.00 H new ATOM 0 HE3 LYS A 32 37.026 -0.021 -8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.125 0.612 -7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 35.392 -1.013 -6.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 35.821 0.223 -5.705 1.00 0.00 H new ATOM 509 N GLY A 33 38.800 -2.796 -1.761 1.00 0.00 N ATOM 510 CA GLY A 33 38.522 -2.357 -0.384 1.00 0.00 C ATOM 511 C GLY A 33 38.092 -3.465 0.591 1.00 0.00 C ATOM 512 O GLY A 33 37.916 -3.192 1.780 1.00 0.00 O ATOM 0 H GLY A 33 39.759 -3.122 -1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 33 39.416 -1.875 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 33 37.739 -1.600 -0.414 1.00 0.00 H new ATOM 516 N HIS A 34 37.926 -4.705 0.116 1.00 0.00 N ATOM 517 CA HIS A 34 37.529 -5.878 0.910 1.00 0.00 C ATOM 518 C HIS A 34 38.044 -7.189 0.283 1.00 0.00 C ATOM 519 O HIS A 34 38.610 -7.184 -0.810 1.00 0.00 O ATOM 520 CB HIS A 34 35.995 -5.904 1.066 1.00 0.00 C ATOM 521 CG HIS A 34 35.226 -6.068 -0.226 1.00 0.00 C ATOM 522 ND1 HIS A 34 34.653 -5.055 -0.962 1.00 0.00 N ATOM 523 CD2 HIS A 34 34.906 -7.247 -0.849 1.00 0.00 C ATOM 524 CE1 HIS A 34 34.001 -5.609 -1.997 1.00 0.00 C ATOM 525 NE2 HIS A 34 34.137 -6.944 -1.980 1.00 0.00 N ATOM 0 H HIS A 34 38.069 -4.929 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 34 37.985 -5.797 1.897 1.00 0.00 H new ATOM 0 HB2 HIS A 34 35.727 -6.719 1.738 1.00 0.00 H new ATOM 0 HB3 HIS A 34 35.677 -4.978 1.546 1.00 0.00 H new ATOM 0 HD2 HIS A 34 35.196 -8.236 -0.525 1.00 0.00 H new ATOM 0 HE1 HIS A 34 33.444 -5.057 -2.740 1.00 0.00 H new ATOM 0 HE2 HIS A 34 33.756 -7.606 -2.656 1.00 0.00 H new ATOM 533 N TRP A 35 37.821 -8.313 0.971 1.00 0.00 N ATOM 534 CA TRP A 35 38.171 -9.681 0.550 1.00 0.00 C ATOM 535 C TRP A 35 36.889 -10.523 0.410 1.00 0.00 C ATOM 536 O TRP A 35 35.850 -10.156 0.961 1.00 0.00 O ATOM 537 CB TRP A 35 39.091 -10.328 1.602 1.00 0.00 C ATOM 538 CG TRP A 35 40.543 -9.946 1.631 1.00 0.00 C ATOM 539 CD1 TRP A 35 41.076 -8.729 1.371 1.00 0.00 C ATOM 540 CD2 TRP A 35 41.680 -10.804 1.968 1.00 0.00 C ATOM 541 NE1 TRP A 35 42.448 -8.773 1.534 1.00 0.00 N ATOM 542 CE2 TRP A 35 42.875 -10.027 1.908 1.00 0.00 C ATOM 543 CE3 TRP A 35 41.818 -12.168 2.315 1.00 0.00 C ATOM 544 CZ2 TRP A 35 44.139 -10.565 2.189 1.00 0.00 C ATOM 545 CZ3 TRP A 35 43.085 -12.721 2.592 1.00 0.00 C ATOM 546 CH2 TRP A 35 44.243 -11.924 2.531 1.00 0.00 C ATOM 0 H TRP A 35 37.368 -8.297 1.885 1.00 0.00 H new ATOM 0 HA TRP A 35 38.687 -9.639 -0.409 1.00 0.00 H new ATOM 0 HB2 TRP A 35 38.673 -10.109 2.585 1.00 0.00 H new ATOM 0 HB3 TRP A 35 39.037 -11.408 1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 35 40.513 -7.854 1.080 1.00 0.00 H new ATOM 0 HE1 TRP A 35 43.067 -7.975 1.394 1.00 0.00 H new ATOM 0 HE3 TRP A 35 40.940 -12.795 2.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 45.021 -9.943 2.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.167 -13.766 2.853 1.00 0.00 H new ATOM 0 HH2 TRP A 35 45.209 -12.356 2.746 1.00 0.00 H new ATOM 557 N ALA A 36 36.956 -11.680 -0.261 1.00 0.00 N ATOM 558 CA ALA A 36 35.821 -12.597 -0.436 1.00 0.00 C ATOM 559 C ALA A 36 35.122 -12.938 0.893 1.00 0.00 C ATOM 560 O ALA A 36 33.892 -12.949 0.973 1.00 0.00 O ATOM 561 CB ALA A 36 36.316 -13.861 -1.147 1.00 0.00 C ATOM 0 H ALA A 36 37.813 -12.011 -0.704 1.00 0.00 H new ATOM 0 HA ALA A 36 35.066 -12.100 -1.046 1.00 0.00 H new ATOM 0 HB1 ALA A 36 35.484 -14.551 -1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 36 36.729 -13.593 -2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 36 37.088 -14.339 -0.544 1.00 0.00 H new ATOM 567 N LYS A 37 35.924 -13.139 1.948 1.00 0.00 N ATOM 568 CA LYS A 37 35.514 -13.424 3.337 1.00 0.00 C ATOM 569 C LYS A 37 34.531 -12.389 3.926 1.00 0.00 C ATOM 570 O LYS A 37 33.857 -12.678 4.914 1.00 0.00 O ATOM 571 CB LYS A 37 36.780 -13.552 4.215 1.00 0.00 C ATOM 572 CG LYS A 37 37.760 -14.636 3.716 1.00 0.00 C ATOM 573 CD LYS A 37 39.028 -14.730 4.581 1.00 0.00 C ATOM 574 CE LYS A 37 40.015 -15.732 3.956 1.00 0.00 C ATOM 575 NZ LYS A 37 41.282 -15.836 4.730 1.00 0.00 N1+ ATOM 0 H LYS A 37 36.939 -13.106 1.852 1.00 0.00 H new ATOM 0 HA LYS A 37 34.961 -14.363 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 37 37.294 -12.591 4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 37 36.483 -13.783 5.238 1.00 0.00 H new ATOM 0 HG2 LYS A 37 37.255 -15.602 3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 37 38.043 -14.419 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 37 39.496 -13.749 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 37 38.767 -15.045 5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 37 39.545 -16.714 3.899 1.00 0.00 H new ATOM 0 HE3 LYS A 37 40.240 -15.427 2.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 41.914 -16.522 4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 41.746 -14.906 4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 41.072 -16.153 5.698 1.00 0.00 H new ATOM 589 N ASP A 38 34.446 -11.200 3.323 1.00 0.00 N ATOM 590 CA ASP A 38 33.596 -10.068 3.705 1.00 0.00 C ATOM 591 C ASP A 38 32.838 -9.440 2.506 1.00 0.00 C ATOM 592 O ASP A 38 32.341 -8.316 2.610 1.00 0.00 O ATOM 593 CB ASP A 38 34.522 -9.046 4.381 1.00 0.00 C ATOM 594 CG ASP A 38 33.777 -8.025 5.261 1.00 0.00 C ATOM 595 OD1 ASP A 38 32.913 -8.431 6.077 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 34.094 -6.813 5.185 1.00 0.00 O ATOM 0 H ASP A 38 35.008 -10.988 2.498 1.00 0.00 H new ATOM 0 HA ASP A 38 32.808 -10.406 4.378 1.00 0.00 H new ATOM 0 HB2 ASP A 38 35.250 -9.578 4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 38 35.081 -8.511 3.613 1.00 0.00 H new ATOM 601 N CYS A 39 32.765 -10.134 1.358 1.00 0.00 N ATOM 602 CA CYS A 39 32.133 -9.646 0.126 1.00 0.00 C ATOM 603 C CYS A 39 30.667 -9.167 0.323 1.00 0.00 C ATOM 604 O CYS A 39 29.817 -9.956 0.761 1.00 0.00 O ATOM 605 CB CYS A 39 32.247 -10.755 -0.921 1.00 0.00 C ATOM 606 SG CYS A 39 31.501 -10.211 -2.479 1.00 0.00 S ATOM 0 H CYS A 39 33.154 -11.072 1.261 1.00 0.00 H new ATOM 0 HA CYS A 39 32.656 -8.751 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 39 33.295 -11.011 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 39 31.749 -11.656 -0.564 1.00 0.00 H new ATOM 0 HG CYS A 39 31.956 -10.938 -3.455 1.00 0.00 H new ATOM 611 N PRO A 40 30.326 -7.904 -0.020 1.00 0.00 N ATOM 612 CA PRO A 40 28.974 -7.370 0.159 1.00 0.00 C ATOM 613 C PRO A 40 27.959 -7.972 -0.826 1.00 0.00 C ATOM 614 O PRO A 40 26.749 -7.847 -0.618 1.00 0.00 O ATOM 615 CB PRO A 40 29.115 -5.854 -0.016 1.00 0.00 C ATOM 616 CG PRO A 40 30.276 -5.717 -0.996 1.00 0.00 C ATOM 617 CD PRO A 40 31.180 -6.897 -0.644 1.00 0.00 C ATOM 0 HA PRO A 40 28.577 -7.631 1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 40 28.202 -5.409 -0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 40 29.328 -5.358 0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 40 29.936 -5.766 -2.030 1.00 0.00 H new ATOM 0 HG3 PRO A 40 30.793 -4.765 -0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 40 31.661 -7.296 -1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 40 31.974 -6.588 0.035 1.00 0.00 H new