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= -0.568 USER MOD Set 1.2: A 29 CYS SG : rot -64:sc= -0.297 USER MOD Set 1.3: A 39 CYS SG : rot 150:sc= -0.0752 USER MOD Single : A 25 GLN : amide:sc= 0.691 K(o=0.69,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 1.02 (180deg=1.02) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.955 X(o=-0.96,f=-0.94) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 39.980 -25.014 -10.723 1.00 0.00 N ATOM 383 CA GLN A 25 38.625 -24.538 -11.060 1.00 0.00 C ATOM 384 C GLN A 25 38.072 -23.475 -10.094 1.00 0.00 C ATOM 385 O GLN A 25 38.605 -23.258 -9.005 1.00 0.00 O ATOM 386 CB GLN A 25 37.658 -25.734 -11.121 1.00 0.00 C ATOM 387 CG GLN A 25 37.869 -26.620 -12.354 1.00 0.00 C ATOM 388 CD GLN A 25 36.878 -27.780 -12.364 1.00 0.00 C ATOM 389 OE1 GLN A 25 37.165 -28.877 -11.906 1.00 0.00 O ATOM 390 NE2 GLN A 25 35.670 -27.592 -12.856 1.00 0.00 N ATOM 0 HA GLN A 25 38.707 -24.051 -12.032 1.00 0.00 H new ATOM 0 HB2 GLN A 25 37.781 -26.338 -10.222 1.00 0.00 H new ATOM 0 HB3 GLN A 25 36.633 -25.364 -11.119 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.749 -26.025 -13.260 1.00 0.00 H new ATOM 0 HG3 GLN A 25 38.888 -27.006 -12.360 1.00 0.00 H new ATOM 0 HE21 GLN A 25 35.412 -26.684 -13.242 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.993 -28.355 -12.850 1.00 0.00 H new ATOM 399 N CYS A 26 36.979 -22.821 -10.495 1.00 0.00 N ATOM 400 CA CYS A 26 36.276 -21.775 -9.758 1.00 0.00 C ATOM 401 C CYS A 26 35.017 -22.302 -9.043 1.00 0.00 C ATOM 402 O CYS A 26 34.119 -22.860 -9.675 1.00 0.00 O ATOM 403 CB CYS A 26 35.912 -20.709 -10.794 1.00 0.00 C ATOM 404 SG CYS A 26 34.834 -19.462 -10.055 1.00 0.00 S ATOM 0 H CYS A 26 36.539 -23.020 -11.393 1.00 0.00 H new ATOM 0 HA CYS A 26 36.909 -21.375 -8.966 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.818 -20.237 -11.175 1.00 0.00 H new ATOM 0 HB3 CYS A 26 35.413 -21.174 -11.644 1.00 0.00 H new ATOM 0 HG CYS A 26 34.535 -18.564 -10.946 1.00 0.00 H new ATOM 409 N ALA A 27 34.907 -22.093 -7.728 1.00 0.00 N ATOM 410 CA ALA A 27 33.719 -22.506 -6.977 1.00 0.00 C ATOM 411 C ALA A 27 32.431 -21.749 -7.378 1.00 0.00 C ATOM 412 O ALA A 27 31.337 -22.299 -7.231 1.00 0.00 O ATOM 413 CB ALA A 27 34.005 -22.351 -5.478 1.00 0.00 C ATOM 0 H ALA A 27 35.625 -21.641 -7.162 1.00 0.00 H new ATOM 0 HA ALA A 27 33.522 -23.550 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 27 33.128 -22.655 -4.907 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.853 -22.978 -5.203 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.238 -21.309 -5.258 1.00 0.00 H new ATOM 419 N TYR A 28 32.546 -20.518 -7.893 1.00 0.00 N ATOM 420 CA TYR A 28 31.414 -19.658 -8.266 1.00 0.00 C ATOM 421 C TYR A 28 30.773 -19.972 -9.630 1.00 0.00 C ATOM 422 O TYR A 28 29.547 -19.901 -9.741 1.00 0.00 O ATOM 423 CB TYR A 28 31.888 -18.196 -8.221 1.00 0.00 C ATOM 424 CG TYR A 28 30.819 -17.133 -8.411 1.00 0.00 C ATOM 425 CD1 TYR A 28 29.607 -17.202 -7.701 1.00 0.00 C ATOM 426 CD2 TYR A 28 31.058 -16.042 -9.271 1.00 0.00 C ATOM 427 CE1 TYR A 28 28.635 -16.197 -7.854 1.00 0.00 C ATOM 428 CE2 TYR A 28 30.086 -15.034 -9.432 1.00 0.00 C ATOM 429 CZ TYR A 28 28.863 -15.114 -8.732 1.00 0.00 C ATOM 430 OH TYR A 28 27.913 -14.158 -8.922 1.00 0.00 O ATOM 0 H TYR A 28 33.451 -20.081 -8.066 1.00 0.00 H new ATOM 0 HA TYR A 28 30.621 -19.852 -7.544 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.374 -18.024 -7.261 1.00 0.00 H new ATOM 0 HB3 TYR A 28 32.647 -18.059 -8.991 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.422 -18.031 -7.035 1.00 0.00 H new ATOM 0 HD2 TYR A 28 31.992 -15.978 -9.810 1.00 0.00 H new ATOM 0 HE1 TYR A 28 27.711 -16.253 -7.298 1.00 0.00 H new ATOM 0 HE2 TYR A 28 30.277 -14.200 -10.091 1.00 0.00 H new ATOM 0 HH TYR A 28 28.244 -13.490 -9.559 1.00 0.00 H new ATOM 440 N CYS A 29 31.562 -20.319 -10.657 1.00 0.00 N ATOM 441 CA CYS A 29 31.057 -20.596 -12.014 1.00 0.00 C ATOM 442 C CYS A 29 31.473 -21.964 -12.608 1.00 0.00 C ATOM 443 O CYS A 29 30.978 -22.351 -13.671 1.00 0.00 O ATOM 444 CB CYS A 29 31.419 -19.407 -12.919 1.00 0.00 C ATOM 445 SG CYS A 29 33.064 -19.626 -13.624 1.00 0.00 S ATOM 0 H CYS A 29 32.574 -20.416 -10.572 1.00 0.00 H new ATOM 0 HA CYS A 29 29.974 -20.695 -11.948 1.00 0.00 H new ATOM 0 HB2 CYS A 29 30.684 -19.314 -13.718 1.00 0.00 H new ATOM 0 HB3 CYS A 29 31.384 -18.481 -12.344 1.00 0.00 H new ATOM 0 HG CYS A 29 33.949 -19.619 -12.672 1.00 0.00 H new ATOM 450 N LYS A 30 32.344 -22.713 -11.911 1.00 0.00 N ATOM 451 CA LYS A 30 32.848 -24.057 -12.252 1.00 0.00 C ATOM 452 C LYS A 30 33.799 -24.111 -13.463 1.00 0.00 C ATOM 453 O LYS A 30 34.295 -25.192 -13.792 1.00 0.00 O ATOM 454 CB LYS A 30 31.714 -25.111 -12.251 1.00 0.00 C ATOM 455 CG LYS A 30 31.016 -25.333 -10.887 1.00 0.00 C ATOM 456 CD LYS A 30 30.021 -24.233 -10.458 1.00 0.00 C ATOM 457 CE LYS A 30 29.154 -24.622 -9.251 1.00 0.00 C ATOM 458 NZ LYS A 30 29.934 -24.684 -7.990 1.00 0.00 N1+ ATOM 0 H LYS A 30 32.742 -22.374 -11.035 1.00 0.00 H new ATOM 0 HA LYS A 30 33.517 -24.343 -11.440 1.00 0.00 H new ATOM 0 HB2 LYS A 30 30.962 -24.811 -12.981 1.00 0.00 H new ATOM 0 HB3 LYS A 30 32.125 -26.062 -12.589 1.00 0.00 H new ATOM 0 HG2 LYS A 30 30.485 -26.284 -10.922 1.00 0.00 H new ATOM 0 HG3 LYS A 30 31.783 -25.424 -10.118 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.576 -23.326 -10.218 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.371 -23.995 -11.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 28.346 -23.899 -9.140 1.00 0.00 H new ATOM 0 HE3 LYS A 30 28.691 -25.591 -9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 29.296 -24.900 -7.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.657 -25.428 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 30.396 -23.768 -7.822 1.00 0.00 H new ATOM 472 N GLU A 31 34.128 -22.973 -14.084 1.00 0.00 N ATOM 473 CA GLU A 31 35.149 -22.884 -15.150 1.00 0.00 C ATOM 474 C GLU A 31 36.557 -23.207 -14.602 1.00 0.00 C ATOM 475 O GLU A 31 36.751 -23.325 -13.388 1.00 0.00 O ATOM 476 CB GLU A 31 35.139 -21.487 -15.803 1.00 0.00 C ATOM 477 CG GLU A 31 33.914 -21.288 -16.709 1.00 0.00 C ATOM 478 CD GLU A 31 33.880 -19.909 -17.408 1.00 0.00 C ATOM 479 OE1 GLU A 31 34.950 -19.301 -17.661 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 32.770 -19.452 -17.783 1.00 0.00 O ATOM 0 H GLU A 31 33.693 -22.077 -13.864 1.00 0.00 H new ATOM 0 HA GLU A 31 34.899 -23.625 -15.909 1.00 0.00 H new ATOM 0 HB2 GLU A 31 35.144 -20.723 -15.026 1.00 0.00 H new ATOM 0 HB3 GLU A 31 36.049 -21.353 -16.388 1.00 0.00 H new ATOM 0 HG2 GLU A 31 33.902 -22.071 -17.467 1.00 0.00 H new ATOM 0 HG3 GLU A 31 33.009 -21.407 -16.114 1.00 0.00 H new ATOM 487 N LYS A 32 37.553 -23.337 -15.493 1.00 0.00 N ATOM 488 CA LYS A 32 38.951 -23.658 -15.152 1.00 0.00 C ATOM 489 C LYS A 32 39.947 -22.546 -15.506 1.00 0.00 C ATOM 490 O LYS A 32 39.637 -21.627 -16.266 1.00 0.00 O ATOM 491 CB LYS A 32 39.343 -25.021 -15.757 1.00 0.00 C ATOM 492 CG LYS A 32 39.452 -25.017 -17.293 1.00 0.00 C ATOM 493 CD LYS A 32 39.810 -26.397 -17.867 1.00 0.00 C ATOM 494 CE LYS A 32 41.215 -26.854 -17.447 1.00 0.00 C ATOM 495 NZ LYS A 32 41.570 -28.162 -18.056 1.00 0.00 N1+ ATOM 0 H LYS A 32 37.406 -23.219 -16.495 1.00 0.00 H new ATOM 0 HA LYS A 32 39.008 -23.732 -14.066 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.299 -25.332 -15.336 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.605 -25.765 -15.457 1.00 0.00 H new ATOM 0 HG2 LYS A 32 38.505 -24.686 -17.719 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.209 -24.294 -17.597 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.076 -27.130 -17.531 1.00 0.00 H new ATOM 0 HD3 LYS A 32 39.751 -26.362 -18.955 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.947 -26.103 -17.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.263 -26.933 -16.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 42.525 -28.439 -17.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.886 -28.884 -17.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.548 -28.080 -19.093 1.00 0.00 H new ATOM 509 N GLY A 33 41.148 -22.637 -14.936 1.00 0.00 N ATOM 510 CA GLY A 33 42.255 -21.687 -15.118 1.00 0.00 C ATOM 511 C GLY A 33 42.291 -20.549 -14.086 1.00 0.00 C ATOM 512 O GLY A 33 43.194 -19.715 -14.129 1.00 0.00 O ATOM 0 H GLY A 33 41.390 -23.404 -14.309 1.00 0.00 H new ATOM 0 HA2 GLY A 33 43.197 -22.233 -15.072 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.186 -21.254 -16.116 1.00 0.00 H new ATOM 516 N HIS A 34 41.327 -20.505 -13.162 1.00 0.00 N ATOM 517 CA HIS A 34 41.195 -19.508 -12.093 1.00 0.00 C ATOM 518 C HIS A 34 40.350 -20.063 -10.930 1.00 0.00 C ATOM 519 O HIS A 34 39.729 -21.119 -11.057 1.00 0.00 O ATOM 520 CB HIS A 34 40.558 -18.222 -12.663 1.00 0.00 C ATOM 521 CG HIS A 34 39.148 -18.394 -13.183 1.00 0.00 C ATOM 522 ND1 HIS A 34 38.786 -18.720 -14.473 1.00 0.00 N ATOM 523 CD2 HIS A 34 37.987 -18.213 -12.478 1.00 0.00 C ATOM 524 CE1 HIS A 34 37.444 -18.728 -14.544 1.00 0.00 C ATOM 525 NE2 HIS A 34 36.911 -18.435 -13.346 1.00 0.00 N ATOM 0 H HIS A 34 40.579 -21.198 -13.137 1.00 0.00 H new ATOM 0 HA HIS A 34 42.185 -19.273 -11.703 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.553 -17.459 -11.885 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.186 -17.849 -13.472 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.915 -17.946 -11.434 1.00 0.00 H new ATOM 0 HE1 HIS A 34 36.875 -18.940 -15.437 1.00 0.00 H new ATOM 0 HE2 HIS A 34 35.919 -18.384 -13.115 1.00 0.00 H new ATOM 533 N TRP A 35 40.297 -19.330 -9.814 1.00 0.00 N ATOM 534 CA TRP A 35 39.483 -19.632 -8.623 1.00 0.00 C ATOM 535 C TRP A 35 38.401 -18.551 -8.463 1.00 0.00 C ATOM 536 O TRP A 35 38.488 -17.492 -9.086 1.00 0.00 O ATOM 537 CB TRP A 35 40.371 -19.673 -7.366 1.00 0.00 C ATOM 538 CG TRP A 35 41.193 -20.903 -7.112 1.00 0.00 C ATOM 539 CD1 TRP A 35 41.812 -21.676 -8.035 1.00 0.00 C ATOM 540 CD2 TRP A 35 41.523 -21.501 -5.817 1.00 0.00 C ATOM 541 NE1 TRP A 35 42.514 -22.684 -7.405 1.00 0.00 N ATOM 542 CE2 TRP A 35 42.378 -22.622 -6.038 1.00 0.00 C ATOM 543 CE3 TRP A 35 41.202 -21.198 -4.474 1.00 0.00 C ATOM 544 CZ2 TRP A 35 42.899 -23.391 -4.989 1.00 0.00 C ATOM 545 CZ3 TRP A 35 41.712 -21.972 -3.412 1.00 0.00 C ATOM 546 CH2 TRP A 35 42.557 -23.067 -3.666 1.00 0.00 C ATOM 0 H TRP A 35 40.841 -18.474 -9.707 1.00 0.00 H new ATOM 0 HA TRP A 35 39.012 -20.607 -8.747 1.00 0.00 H new ATOM 0 HB2 TRP A 35 41.052 -18.823 -7.413 1.00 0.00 H new ATOM 0 HB3 TRP A 35 39.727 -19.519 -6.500 1.00 0.00 H new ATOM 0 HD1 TRP A 35 41.764 -21.527 -9.104 1.00 0.00 H new ATOM 0 HE1 TRP A 35 43.066 -23.389 -7.894 1.00 0.00 H new ATOM 0 HE3 TRP A 35 40.556 -20.360 -4.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.556 -24.223 -5.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 41.451 -21.722 -2.394 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.941 -23.657 -2.847 1.00 0.00 H new ATOM 557 N ALA A 36 37.400 -18.770 -7.605 1.00 0.00 N ATOM 558 CA ALA A 36 36.311 -17.816 -7.365 1.00 0.00 C ATOM 559 C ALA A 36 36.788 -16.394 -7.023 1.00 0.00 C ATOM 560 O ALA A 36 36.223 -15.416 -7.524 1.00 0.00 O ATOM 561 CB ALA A 36 35.395 -18.394 -6.284 1.00 0.00 C ATOM 0 H ALA A 36 37.321 -19.623 -7.051 1.00 0.00 H new ATOM 0 HA ALA A 36 35.759 -17.690 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 36 34.578 -17.699 -6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 36 34.989 -19.347 -6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 36 35.965 -18.548 -5.368 1.00 0.00 H new ATOM 567 N LYS A 37 37.865 -16.284 -6.230 1.00 0.00 N ATOM 568 CA LYS A 37 38.533 -15.026 -5.834 1.00 0.00 C ATOM 569 C LYS A 37 39.076 -14.210 -7.023 1.00 0.00 C ATOM 570 O LYS A 37 39.421 -13.039 -6.867 1.00 0.00 O ATOM 571 CB LYS A 37 39.694 -15.346 -4.868 1.00 0.00 C ATOM 572 CG LYS A 37 39.326 -16.156 -3.612 1.00 0.00 C ATOM 573 CD LYS A 37 38.304 -15.452 -2.707 1.00 0.00 C ATOM 574 CE LYS A 37 38.093 -16.275 -1.429 1.00 0.00 C ATOM 575 NZ LYS A 37 37.136 -15.613 -0.502 1.00 0.00 N1+ ATOM 0 H LYS A 37 38.318 -17.104 -5.827 1.00 0.00 H new ATOM 0 HA LYS A 37 37.773 -14.411 -5.352 1.00 0.00 H new ATOM 0 HB2 LYS A 37 40.457 -15.895 -5.419 1.00 0.00 H new ATOM 0 HB3 LYS A 37 40.145 -14.406 -4.550 1.00 0.00 H new ATOM 0 HG2 LYS A 37 38.924 -17.122 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 37 40.232 -16.354 -3.039 1.00 0.00 H new ATOM 0 HD2 LYS A 37 38.656 -14.452 -2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 37 37.358 -15.332 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 37 37.721 -17.265 -1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 37 39.049 -16.417 -0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 37.018 -16.197 0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 37.504 -14.678 -0.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 36.216 -15.500 -0.975 1.00 0.00 H new ATOM 589 N ASP A 38 39.143 -14.825 -8.201 1.00 0.00 N ATOM 590 CA ASP A 38 39.643 -14.283 -9.466 1.00 0.00 C ATOM 591 C ASP A 38 38.654 -14.531 -10.629 1.00 0.00 C ATOM 592 O ASP A 38 39.047 -14.451 -11.797 1.00 0.00 O ATOM 593 CB ASP A 38 41.010 -14.922 -9.765 1.00 0.00 C ATOM 594 CG ASP A 38 42.031 -14.687 -8.648 1.00 0.00 C ATOM 595 OD1 ASP A 38 42.658 -13.603 -8.608 1.00 0.00 O ATOM 596 OD2 ASP A 38 42.269 -15.604 -7.828 1.00 0.00 O1- ATOM 0 H ASP A 38 38.826 -15.789 -8.306 1.00 0.00 H new ATOM 0 HA ASP A 38 39.748 -13.202 -9.372 1.00 0.00 H new ATOM 0 HB2 ASP A 38 40.880 -15.994 -9.913 1.00 0.00 H new ATOM 0 HB3 ASP A 38 41.400 -14.516 -10.699 1.00 0.00 H new ATOM 601 N CYS A 39 37.383 -14.851 -10.334 1.00 0.00 N ATOM 602 CA CYS A 39 36.372 -15.122 -11.357 1.00 0.00 C ATOM 603 C CYS A 39 36.178 -13.932 -12.331 1.00 0.00 C ATOM 604 O CYS A 39 35.918 -12.809 -11.875 1.00 0.00 O ATOM 605 CB CYS A 39 35.078 -15.506 -10.642 1.00 0.00 C ATOM 606 SG CYS A 39 33.827 -15.946 -11.876 1.00 0.00 S ATOM 0 H CYS A 39 37.033 -14.928 -9.379 1.00 0.00 H new ATOM 0 HA CYS A 39 36.703 -15.946 -11.990 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.255 -16.346 -9.970 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.726 -14.676 -10.029 1.00 0.00 H new ATOM 0 HG CYS A 39 33.016 -16.830 -11.375 1.00 0.00 H new ATOM 611 N PRO A 40 36.255 -14.133 -13.665 1.00 0.00 N ATOM 612 CA PRO A 40 36.082 -13.049 -14.634 1.00 0.00 C ATOM 613 C PRO A 40 34.639 -12.521 -14.685 1.00 0.00 C ATOM 614 O PRO A 40 34.401 -11.438 -15.223 1.00 0.00 O ATOM 615 CB PRO A 40 36.533 -13.631 -15.977 1.00 0.00 C ATOM 616 CG PRO A 40 36.228 -15.120 -15.843 1.00 0.00 C ATOM 617 CD PRO A 40 36.469 -15.398 -14.360 1.00 0.00 C ATOM 0 HA PRO A 40 36.673 -12.176 -14.355 1.00 0.00 H new ATOM 0 HB2 PRO A 40 35.991 -13.184 -16.810 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.594 -13.453 -16.155 1.00 0.00 H new ATOM 0 HG2 PRO A 40 35.202 -15.348 -16.133 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.880 -15.722 -16.476 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.786 -16.164 -13.992 1.00 0.00 H new ATOM 0 HD3 PRO A 40 37.481 -15.767 -14.193 1.00 0.00 H new