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= 0.312 USER MOD Set 1.2: A 29 CYS SG : rot -65:sc= -0.429 USER MOD Set 1.3: A 39 CYS SG : rot 150:sc=-0.00615 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 1.25 (180deg=1.23) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.724 K(o=-0.72,f=-2.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 42.306 -12.854 -0.995 1.00 0.00 N ATOM 383 CA GLN A 25 40.943 -12.618 -1.507 1.00 0.00 C ATOM 384 C GLN A 25 39.915 -12.306 -0.400 1.00 0.00 C ATOM 385 O GLN A 25 40.151 -12.565 0.781 1.00 0.00 O ATOM 386 CB GLN A 25 40.494 -13.837 -2.351 1.00 0.00 C ATOM 387 CG GLN A 25 41.605 -14.340 -3.293 1.00 0.00 C ATOM 388 CD GLN A 25 41.211 -15.437 -4.276 1.00 0.00 C ATOM 389 OE1 GLN A 25 40.066 -15.630 -4.654 1.00 0.00 O ATOM 390 NE2 GLN A 25 42.178 -16.202 -4.743 1.00 0.00 N ATOM 0 HA GLN A 25 40.982 -11.725 -2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 25 40.192 -14.645 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 25 39.618 -13.565 -2.940 1.00 0.00 H new ATOM 0 HG2 GLN A 25 41.982 -13.490 -3.862 1.00 0.00 H new ATOM 0 HG3 GLN A 25 42.431 -14.707 -2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 25 43.139 -16.053 -4.437 1.00 0.00 H new ATOM 0 HE22 GLN A 25 41.965 -16.943 -5.411 1.00 0.00 H new ATOM 399 N CYS A 26 38.768 -11.733 -0.766 1.00 0.00 N ATOM 400 CA CYS A 26 37.703 -11.334 0.153 1.00 0.00 C ATOM 401 C CYS A 26 36.754 -12.485 0.542 1.00 0.00 C ATOM 402 O CYS A 26 36.129 -13.098 -0.327 1.00 0.00 O ATOM 403 CB CYS A 26 36.931 -10.219 -0.553 1.00 0.00 C ATOM 404 SG CYS A 26 35.571 -9.653 0.495 1.00 0.00 S ATOM 0 H CYS A 26 38.548 -11.528 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 26 38.144 -11.008 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.599 -9.388 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.542 -10.581 -1.505 1.00 0.00 H new ATOM 0 HG CYS A 26 34.921 -8.704 -0.112 1.00 0.00 H new ATOM 409 N ALA A 27 36.575 -12.749 1.846 1.00 0.00 N ATOM 410 CA ALA A 27 35.611 -13.759 2.301 1.00 0.00 C ATOM 411 C ALA A 27 34.148 -13.409 1.954 1.00 0.00 C ATOM 412 O ALA A 27 33.316 -14.316 1.884 1.00 0.00 O ATOM 413 CB ALA A 27 35.763 -13.978 3.809 1.00 0.00 C ATOM 0 H ALA A 27 37.081 -12.280 2.597 1.00 0.00 H new ATOM 0 HA ALA A 27 35.840 -14.679 1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.046 -14.728 4.142 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.774 -14.321 4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.577 -13.041 4.333 1.00 0.00 H new ATOM 419 N TYR A 28 33.821 -12.133 1.711 1.00 0.00 N ATOM 420 CA TYR A 28 32.465 -11.695 1.370 1.00 0.00 C ATOM 421 C TYR A 28 32.175 -11.766 -0.136 1.00 0.00 C ATOM 422 O TYR A 28 31.242 -12.465 -0.531 1.00 0.00 O ATOM 423 CB TYR A 28 32.226 -10.275 1.918 1.00 0.00 C ATOM 424 CG TYR A 28 30.822 -9.728 1.715 1.00 0.00 C ATOM 425 CD1 TYR A 28 29.708 -10.488 2.119 1.00 0.00 C ATOM 426 CD2 TYR A 28 30.624 -8.447 1.161 1.00 0.00 C ATOM 427 CE1 TYR A 28 28.403 -9.984 1.977 1.00 0.00 C ATOM 428 CE2 TYR A 28 29.319 -7.935 1.014 1.00 0.00 C ATOM 429 CZ TYR A 28 28.202 -8.703 1.418 1.00 0.00 C ATOM 430 OH TYR A 28 26.945 -8.201 1.268 1.00 0.00 O ATOM 0 H TYR A 28 34.498 -11.371 1.746 1.00 0.00 H new ATOM 0 HA TYR A 28 31.767 -12.387 1.841 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.448 -10.273 2.985 1.00 0.00 H new ATOM 0 HB3 TYR A 28 32.935 -9.596 1.444 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.857 -11.470 2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 28 31.473 -7.857 0.849 1.00 0.00 H new ATOM 0 HE1 TYR A 28 27.557 -10.575 2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 28 29.171 -6.952 0.591 1.00 0.00 H new ATOM 0 HH TYR A 28 26.995 -7.308 0.868 1.00 0.00 H new ATOM 440 N CYS A 29 32.959 -11.080 -0.977 1.00 0.00 N ATOM 441 CA CYS A 29 32.707 -11.003 -2.418 1.00 0.00 C ATOM 442 C CYS A 29 33.609 -11.877 -3.317 1.00 0.00 C ATOM 443 O CYS A 29 33.345 -11.979 -4.521 1.00 0.00 O ATOM 444 CB CYS A 29 32.697 -9.525 -2.823 1.00 0.00 C ATOM 445 SG CYS A 29 34.356 -8.960 -3.232 1.00 0.00 S ATOM 0 H CYS A 29 33.785 -10.563 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 29 31.731 -11.454 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 29 32.039 -9.383 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.294 -8.923 -2.008 1.00 0.00 H new ATOM 0 HG CYS A 29 35.103 -9.001 -2.169 1.00 0.00 H new ATOM 450 N LYS A 30 34.638 -12.527 -2.748 1.00 0.00 N ATOM 451 CA LYS A 30 35.590 -13.429 -3.425 1.00 0.00 C ATOM 452 C LYS A 30 36.530 -12.736 -4.434 1.00 0.00 C ATOM 453 O LYS A 30 37.315 -13.409 -5.102 1.00 0.00 O ATOM 454 CB LYS A 30 34.876 -14.692 -3.968 1.00 0.00 C ATOM 455 CG LYS A 30 34.352 -15.680 -2.904 1.00 0.00 C ATOM 456 CD LYS A 30 33.291 -15.153 -1.923 1.00 0.00 C ATOM 457 CE LYS A 30 32.741 -16.308 -1.079 1.00 0.00 C ATOM 458 NZ LYS A 30 31.875 -15.809 0.014 1.00 0.00 N1+ ATOM 0 H LYS A 30 34.840 -12.434 -1.753 1.00 0.00 H new ATOM 0 HA LYS A 30 36.287 -13.772 -2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.036 -14.374 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 30 35.568 -15.224 -4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 30 33.936 -16.545 -3.421 1.00 0.00 H new ATOM 0 HG3 LYS A 30 35.203 -16.035 -2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 30 33.728 -14.393 -1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 30 32.480 -14.675 -2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 30 32.173 -16.988 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 30 33.568 -16.880 -0.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 31.450 -16.615 0.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 32.444 -15.248 0.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 31.122 -15.213 -0.385 1.00 0.00 H new ATOM 472 N GLU A 31 36.512 -11.403 -4.528 1.00 0.00 N ATOM 473 CA GLU A 31 37.456 -10.635 -5.362 1.00 0.00 C ATOM 474 C GLU A 31 38.862 -10.625 -4.727 1.00 0.00 C ATOM 475 O GLU A 31 39.018 -10.855 -3.523 1.00 0.00 O ATOM 476 CB GLU A 31 36.939 -9.205 -5.601 1.00 0.00 C ATOM 477 CG GLU A 31 35.743 -9.227 -6.572 1.00 0.00 C ATOM 478 CD GLU A 31 35.080 -7.851 -6.782 1.00 0.00 C ATOM 479 OE1 GLU A 31 35.790 -6.819 -6.861 1.00 0.00 O ATOM 480 OE2 GLU A 31 33.832 -7.807 -6.935 1.00 0.00 O1- ATOM 0 H GLU A 31 35.842 -10.819 -4.028 1.00 0.00 H new ATOM 0 HA GLU A 31 37.532 -11.125 -6.333 1.00 0.00 H new ATOM 0 HB2 GLU A 31 36.640 -8.756 -4.654 1.00 0.00 H new ATOM 0 HB3 GLU A 31 37.737 -8.585 -6.010 1.00 0.00 H new ATOM 0 HG2 GLU A 31 36.078 -9.608 -7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 31 34.995 -9.925 -6.196 1.00 0.00 H new ATOM 487 N LYS A 32 39.899 -10.377 -5.537 1.00 0.00 N ATOM 488 CA LYS A 32 41.314 -10.411 -5.114 1.00 0.00 C ATOM 489 C LYS A 32 41.877 -9.042 -4.704 1.00 0.00 C ATOM 490 O LYS A 32 41.333 -7.992 -5.054 1.00 0.00 O ATOM 491 CB LYS A 32 42.173 -11.020 -6.242 1.00 0.00 C ATOM 492 CG LYS A 32 41.635 -12.361 -6.775 1.00 0.00 C ATOM 493 CD LYS A 32 42.665 -13.068 -7.665 1.00 0.00 C ATOM 494 CE LYS A 32 42.089 -14.394 -8.177 1.00 0.00 C ATOM 495 NZ LYS A 32 43.065 -15.118 -9.033 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.781 -10.143 -6.523 1.00 0.00 H new ATOM 0 HA LYS A 32 41.355 -11.031 -4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 32 42.232 -10.309 -7.066 1.00 0.00 H new ATOM 0 HB3 LYS A 32 43.189 -11.166 -5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.372 -13.007 -5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.721 -12.187 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 32 42.932 -12.428 -8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 32 43.580 -13.252 -7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.810 -15.022 -7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.179 -14.201 -8.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 42.643 -16.010 -9.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 43.312 -14.528 -9.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 43.924 -15.323 -8.483 1.00 0.00 H new ATOM 509 N GLY A 33 43.000 -9.062 -3.982 1.00 0.00 N ATOM 510 CA GLY A 33 43.765 -7.881 -3.556 1.00 0.00 C ATOM 511 C GLY A 33 43.362 -7.253 -2.214 1.00 0.00 C ATOM 512 O GLY A 33 43.974 -6.264 -1.805 1.00 0.00 O ATOM 0 H GLY A 33 43.421 -9.935 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 33 44.818 -8.158 -3.501 1.00 0.00 H new ATOM 0 HA3 GLY A 33 43.676 -7.119 -4.330 1.00 0.00 H new ATOM 516 N HIS A 34 42.356 -7.798 -1.525 1.00 0.00 N ATOM 517 CA HIS A 34 41.855 -7.303 -0.235 1.00 0.00 C ATOM 518 C HIS A 34 41.161 -8.410 0.581 1.00 0.00 C ATOM 519 O HIS A 34 40.975 -9.528 0.101 1.00 0.00 O ATOM 520 CB HIS A 34 40.891 -6.122 -0.481 1.00 0.00 C ATOM 521 CG HIS A 34 39.637 -6.475 -1.246 1.00 0.00 C ATOM 522 ND1 HIS A 34 39.497 -6.486 -2.618 1.00 0.00 N ATOM 523 CD2 HIS A 34 38.408 -6.776 -0.716 1.00 0.00 C ATOM 524 CE1 HIS A 34 38.218 -6.777 -2.906 1.00 0.00 C ATOM 525 NE2 HIS A 34 37.517 -6.970 -1.777 1.00 0.00 N ATOM 0 H HIS A 34 41.851 -8.620 -1.857 1.00 0.00 H new ATOM 0 HA HIS A 34 42.708 -6.965 0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.605 -5.698 0.482 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.425 -5.343 -1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 34 38.170 -6.850 0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 34 37.811 -6.846 -3.904 1.00 0.00 H new ATOM 0 HE2 HIS A 34 36.528 -7.211 -1.707 1.00 0.00 H new ATOM 533 N TRP A 35 40.752 -8.078 1.808 1.00 0.00 N ATOM 534 CA TRP A 35 39.995 -8.930 2.739 1.00 0.00 C ATOM 535 C TRP A 35 38.632 -8.272 3.015 1.00 0.00 C ATOM 536 O TRP A 35 38.474 -7.062 2.827 1.00 0.00 O ATOM 537 CB TRP A 35 40.782 -9.126 4.049 1.00 0.00 C ATOM 538 CG TRP A 35 41.879 -10.154 4.059 1.00 0.00 C ATOM 539 CD1 TRP A 35 42.791 -10.376 3.083 1.00 0.00 C ATOM 540 CD2 TRP A 35 42.197 -11.120 5.115 1.00 0.00 C ATOM 541 NE1 TRP A 35 43.636 -11.404 3.454 1.00 0.00 N ATOM 542 CE2 TRP A 35 43.316 -11.900 4.697 1.00 0.00 C ATOM 543 CE3 TRP A 35 41.641 -11.428 6.378 1.00 0.00 C ATOM 544 CZ2 TRP A 35 43.856 -12.930 5.482 1.00 0.00 C ATOM 545 CZ3 TRP A 35 42.173 -12.462 7.175 1.00 0.00 C ATOM 546 CH2 TRP A 35 43.276 -13.212 6.731 1.00 0.00 C ATOM 0 H TRP A 35 40.949 -7.159 2.203 1.00 0.00 H new ATOM 0 HA TRP A 35 39.839 -9.913 2.295 1.00 0.00 H new ATOM 0 HB2 TRP A 35 41.219 -8.166 4.324 1.00 0.00 H new ATOM 0 HB3 TRP A 35 40.070 -9.388 4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 35 42.849 -9.830 2.153 1.00 0.00 H new ATOM 0 HE1 TRP A 35 44.402 -11.752 2.878 1.00 0.00 H new ATOM 0 HE3 TRP A 35 40.795 -10.862 6.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.705 -13.498 5.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 41.729 -12.680 8.135 1.00 0.00 H new ATOM 0 HH2 TRP A 35 43.677 -14.003 7.348 1.00 0.00 H new ATOM 557 N ALA A 36 37.646 -9.044 3.483 1.00 0.00 N ATOM 558 CA ALA A 36 36.282 -8.562 3.738 1.00 0.00 C ATOM 559 C ALA A 36 36.194 -7.291 4.602 1.00 0.00 C ATOM 560 O ALA A 36 35.337 -6.436 4.357 1.00 0.00 O ATOM 561 CB ALA A 36 35.458 -9.717 4.318 1.00 0.00 C ATOM 0 H ALA A 36 37.773 -10.033 3.698 1.00 0.00 H new ATOM 0 HA ALA A 36 35.866 -8.243 2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 36 34.441 -9.376 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 36 35.434 -10.541 3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 36 35.912 -10.056 5.249 1.00 0.00 H new ATOM 567 N LYS A 37 37.097 -7.135 5.581 1.00 0.00 N ATOM 568 CA LYS A 37 37.193 -5.964 6.479 1.00 0.00 C ATOM 569 C LYS A 37 37.361 -4.623 5.738 1.00 0.00 C ATOM 570 O LYS A 37 37.069 -3.570 6.303 1.00 0.00 O ATOM 571 CB LYS A 37 38.352 -6.167 7.476 1.00 0.00 C ATOM 572 CG LYS A 37 38.324 -7.486 8.273 1.00 0.00 C ATOM 573 CD LYS A 37 37.037 -7.696 9.084 1.00 0.00 C ATOM 574 CE LYS A 37 37.146 -8.987 9.906 1.00 0.00 C ATOM 575 NZ LYS A 37 35.920 -9.233 10.712 1.00 0.00 N1+ ATOM 0 H LYS A 37 37.806 -7.841 5.780 1.00 0.00 H new ATOM 0 HA LYS A 37 36.242 -5.900 7.007 1.00 0.00 H new ATOM 0 HB2 LYS A 37 39.292 -6.115 6.927 1.00 0.00 H new ATOM 0 HB3 LYS A 37 38.349 -5.337 8.182 1.00 0.00 H new ATOM 0 HG2 LYS A 37 38.446 -8.320 7.581 1.00 0.00 H new ATOM 0 HG3 LYS A 37 39.177 -7.507 8.951 1.00 0.00 H new ATOM 0 HD2 LYS A 37 36.870 -6.846 9.745 1.00 0.00 H new ATOM 0 HD3 LYS A 37 36.179 -7.752 8.414 1.00 0.00 H new ATOM 0 HE2 LYS A 37 37.317 -9.831 9.237 1.00 0.00 H new ATOM 0 HE3 LYS A 37 38.010 -8.925 10.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 36.032 -10.114 11.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 35.771 -8.440 11.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 35.099 -9.318 10.079 1.00 0.00 H new ATOM 589 N ASP A 38 37.815 -4.667 4.486 1.00 0.00 N ATOM 590 CA ASP A 38 38.060 -3.530 3.598 1.00 0.00 C ATOM 591 C ASP A 38 37.358 -3.681 2.227 1.00 0.00 C ATOM 592 O ASP A 38 37.747 -3.021 1.260 1.00 0.00 O ATOM 593 CB ASP A 38 39.583 -3.408 3.452 1.00 0.00 C ATOM 594 CG ASP A 38 40.046 -2.050 2.891 1.00 0.00 C ATOM 595 OD1 ASP A 38 39.473 -1.003 3.276 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 41.026 -2.026 2.106 1.00 0.00 O ATOM 0 H ASP A 38 38.036 -5.555 4.035 1.00 0.00 H new ATOM 0 HA ASP A 38 37.636 -2.622 4.026 1.00 0.00 H new ATOM 0 HB2 ASP A 38 40.046 -3.565 4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.941 -4.202 2.797 1.00 0.00 H new ATOM 601 N CYS A 39 36.346 -4.559 2.117 1.00 0.00 N ATOM 602 CA CYS A 39 35.626 -4.813 0.863 1.00 0.00 C ATOM 603 C CYS A 39 35.106 -3.516 0.178 1.00 0.00 C ATOM 604 O CYS A 39 34.370 -2.736 0.804 1.00 0.00 O ATOM 605 CB CYS A 39 34.523 -5.822 1.159 1.00 0.00 C ATOM 606 SG CYS A 39 33.597 -6.135 -0.360 1.00 0.00 S ATOM 0 H CYS A 39 36.005 -5.114 2.902 1.00 0.00 H new ATOM 0 HA CYS A 39 36.313 -5.230 0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 39 34.952 -6.750 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 39 33.859 -5.439 1.934 1.00 0.00 H new ATOM 0 HG CYS A 39 33.132 -7.349 -0.343 1.00 0.00 H new ATOM 611 N PRO A 40 35.461 -3.257 -1.101 1.00 0.00 N ATOM 612 CA PRO A 40 35.122 -2.013 -1.781 1.00 0.00 C ATOM 613 C PRO A 40 33.642 -1.867 -2.139 1.00 0.00 C ATOM 614 O PRO A 40 33.221 -0.755 -2.468 1.00 0.00 O ATOM 615 CB PRO A 40 36.028 -1.958 -3.016 1.00 0.00 C ATOM 616 CG PRO A 40 36.219 -3.429 -3.368 1.00 0.00 C ATOM 617 CD PRO A 40 36.216 -4.115 -2.004 1.00 0.00 C ATOM 0 HA PRO A 40 35.290 -1.170 -1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 40 35.564 -1.405 -3.832 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.977 -1.469 -2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 40 35.416 -3.798 -4.007 1.00 0.00 H new ATOM 0 HG3 PRO A 40 37.154 -3.598 -3.902 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.760 -5.103 -2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 40 37.234 -4.257 -1.641 1.00 0.00 H new