USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 Single : A 3 THR OG1 : rot 180:sc= -0.0599 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.068 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.119 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.033 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.395 -7.830 -48.958 1.00 0.00 C HETATM 2 O ACE A 1 -30.344 -7.306 -49.330 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.587 -7.952 -49.901 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.844 -9.004 -50.029 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.440 -7.419 -49.480 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.331 -7.521 -50.869 1.00 0.00 H new ATOM 7 N PRO A 2 -31.543 -8.301 -47.750 1.00 0.00 N ATOM 8 CA PRO A 2 -30.468 -8.254 -46.723 1.00 0.00 C ATOM 9 C PRO A 2 -29.383 -9.296 -46.981 1.00 0.00 C ATOM 10 O PRO A 2 -28.192 -8.998 -46.898 1.00 0.00 O ATOM 11 CB PRO A 2 -31.192 -8.537 -45.397 1.00 0.00 C ATOM 12 CG PRO A 2 -32.645 -8.730 -45.722 1.00 0.00 C ATOM 13 CD PRO A 2 -32.754 -8.934 -47.232 1.00 0.00 C ATOM 0 HA PRO A 2 -29.952 -7.294 -46.726 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.783 -9.426 -44.917 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.059 -7.709 -44.701 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.046 -9.592 -45.189 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.226 -7.863 -45.409 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.797 -9.992 -47.492 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.654 -8.470 -47.636 1.00 0.00 H new ATOM 21 N THR A 3 -29.805 -10.516 -47.293 1.00 0.00 N ATOM 22 CA THR A 3 -28.861 -11.594 -47.561 1.00 0.00 C ATOM 23 C THR A 3 -29.465 -12.609 -48.527 1.00 0.00 C ATOM 24 O THR A 3 -30.686 -12.705 -48.659 1.00 0.00 O ATOM 25 CB THR A 3 -28.482 -12.295 -46.254 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.562 -13.342 -46.529 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.738 -12.875 -45.601 1.00 0.00 C ATOM 0 H THR A 3 -30.787 -10.782 -47.366 1.00 0.00 H new ATOM 0 HA THR A 3 -27.968 -11.164 -48.015 1.00 0.00 H new ATOM 0 HB THR A 3 -28.022 -11.576 -45.576 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.317 -13.790 -45.693 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.467 -13.374 -44.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.443 -12.071 -45.390 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.200 -13.594 -46.277 1.00 0.00 H new ATOM 35 N THR A 4 -28.604 -13.365 -49.201 1.00 0.00 N ATOM 36 CA THR A 4 -29.065 -14.369 -50.151 1.00 0.00 C ATOM 37 C THR A 4 -28.071 -15.523 -50.235 1.00 0.00 C ATOM 38 O THR A 4 -26.889 -15.360 -49.934 1.00 0.00 O ATOM 39 CB THR A 4 -29.235 -13.738 -51.536 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.004 -13.156 -51.943 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.318 -12.659 -51.477 1.00 0.00 C ATOM 0 H THR A 4 -27.590 -13.302 -49.108 1.00 0.00 H new ATOM 0 HA THR A 4 -30.025 -14.755 -49.807 1.00 0.00 H new ATOM 0 HB THR A 4 -29.529 -14.505 -52.253 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.110 -12.753 -52.830 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.439 -12.210 -52.463 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.261 -13.107 -51.164 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.027 -11.890 -50.762 1.00 0.00 H new ATOM 49 N THR A 5 -28.559 -16.688 -50.647 1.00 0.00 N ATOM 50 CA THR A 5 -27.705 -17.864 -50.763 1.00 0.00 C ATOM 51 C THR A 5 -28.165 -18.749 -51.917 1.00 0.00 C ATOM 52 O THR A 5 -29.315 -18.675 -52.351 1.00 0.00 O ATOM 53 CB THR A 5 -27.735 -18.665 -49.459 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.969 -18.429 -48.815 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.603 -18.206 -48.541 1.00 0.00 C ATOM 0 H THR A 5 -29.534 -16.843 -50.904 1.00 0.00 H new ATOM 0 HA THR A 5 -26.686 -17.530 -50.960 1.00 0.00 H new ATOM 0 HB THR A 5 -27.613 -19.726 -49.678 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.630 -18.780 -47.615 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.645 -18.363 -49.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.725 -17.147 -48.315 1.00 0.00 H new ATOM 62 N PRO A 6 -27.290 -19.580 -52.414 1.00 0.00 N ATOM 63 CA PRO A 6 -27.594 -20.498 -53.545 1.00 0.00 C ATOM 64 C PRO A 6 -28.944 -21.189 -53.373 1.00 0.00 C ATOM 65 O PRO A 6 -29.011 -22.392 -53.126 1.00 0.00 O ATOM 66 CB PRO A 6 -26.451 -21.525 -53.523 1.00 0.00 C ATOM 67 CG PRO A 6 -25.548 -21.152 -52.383 1.00 0.00 C ATOM 68 CD PRO A 6 -25.911 -19.733 -51.953 1.00 0.00 C ATOM 0 HA PRO A 6 -27.662 -19.960 -54.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.842 -22.534 -53.391 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.905 -21.515 -54.467 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.672 -21.847 -51.553 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.503 -21.204 -52.689 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.832 -19.608 -50.873 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.251 -18.994 -52.408 1.00 0.00 H new ATOM 76 N LEU A 7 -30.018 -20.417 -53.505 1.00 0.00 N ATOM 77 CA LEU A 7 -31.363 -20.966 -53.367 1.00 0.00 C ATOM 78 C LEU A 7 -32.403 -19.960 -53.849 1.00 0.00 C ATOM 79 O LEU A 7 -33.564 -20.009 -53.439 1.00 0.00 O ATOM 80 CB LEU A 7 -31.633 -21.321 -51.904 1.00 0.00 C ATOM 81 CG LEU A 7 -32.818 -22.286 -51.824 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.304 -23.712 -51.621 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.712 -21.895 -50.645 1.00 0.00 C ATOM 0 H LEU A 7 -29.985 -19.417 -53.706 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.434 -21.866 -53.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.748 -21.777 -51.460 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.847 -20.418 -51.333 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.391 -22.236 -52.750 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.149 -24.399 -51.564 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.665 -23.991 -52.459 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.731 -23.764 -50.695 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.557 -22.581 -50.586 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.138 -21.946 -49.720 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.079 -20.879 -50.788 1.00 0.00 H new ATOM 95 N LYS A 8 -31.982 -19.052 -54.722 1.00 0.00 N ATOM 96 CA LYS A 8 -32.888 -18.039 -55.254 1.00 0.00 C ATOM 97 C LYS A 8 -33.766 -18.630 -56.352 1.00 0.00 C ATOM 98 O LYS A 8 -33.416 -19.648 -56.948 1.00 0.00 O ATOM 99 CB LYS A 8 -32.085 -16.864 -55.816 1.00 0.00 C ATOM 100 CG LYS A 8 -30.887 -17.395 -56.606 1.00 0.00 C ATOM 101 CD LYS A 8 -30.584 -16.451 -57.771 1.00 0.00 C ATOM 102 CE LYS A 8 -31.491 -16.792 -58.954 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.812 -15.547 -59.709 1.00 0.00 N ATOM 0 H LYS A 8 -31.027 -18.996 -55.075 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.527 -17.687 -54.444 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.717 -16.253 -56.461 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.743 -16.222 -55.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.017 -17.477 -55.955 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.100 -18.396 -56.981 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.741 -15.417 -57.465 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.538 -16.541 -58.063 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.998 -17.510 -59.609 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.408 -17.262 -58.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.429 -15.778 -60.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.299 -14.876 -59.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.932 -15.117 -60.060 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.894 -18.047 -56.656 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.539 -20.669 -48.497 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.859 -19.467 -49.159 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.268 -19.048 -48.735 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.663 -17.832 -49.436 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.288 -18.814 -47.223 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.626 -18.607 -46.793 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.707 -20.036 -46.510 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.594 -21.134 -46.654 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.352 -20.390 -47.128 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.785 -21.637 -46.446 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.883 -21.492 -45.037 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.678 -17.833 -50.295 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.338 -18.840 -50.550 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.045 -16.484 -50.904 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.367 -21.633 -47.466 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.049 -19.472 -46.612 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.152 -16.966 -49.265 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.323 -15.790 -50.111 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.189 -16.086 -51.450 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.885 -16.610 -51.587 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.744 -21.782 -46.736 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.662 -19.557 -46.998 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.576 -19.811 -45.451 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.689 -17.935 -46.984 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.974 -19.838 -48.990 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.522 -22.291 -44.600 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.332 -22.522 -46.770 1.00 10.00 H new