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 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0323 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0667 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0891 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0876 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.161 -11.668 -43.758 1.00 0.00 C HETATM 2 O ACE A 1 -30.008 -10.793 -43.580 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.492 -13.137 -43.490 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.367 -13.711 -44.408 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.822 -13.527 -42.724 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.523 -13.221 -43.147 1.00 0.00 H new ATOM 7 N PRO A 2 -27.952 -11.380 -44.179 1.00 0.00 N ATOM 8 CA PRO A 2 -27.525 -9.982 -44.469 1.00 0.00 C ATOM 9 C PRO A 2 -28.456 -9.305 -45.470 1.00 0.00 C ATOM 10 O PRO A 2 -28.896 -8.175 -45.260 1.00 0.00 O ATOM 11 CB PRO A 2 -26.107 -10.098 -45.043 1.00 0.00 C ATOM 12 CG PRO A 2 -25.746 -11.555 -45.078 1.00 0.00 C ATOM 13 CD PRO A 2 -26.878 -12.357 -44.417 1.00 0.00 C ATOM 0 HA PRO A 2 -27.555 -9.368 -43.569 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -26.064 -9.669 -46.044 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.399 -9.543 -44.428 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.600 -11.884 -46.107 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.806 -11.724 -44.553 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.217 -13.166 -45.064 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.546 -12.813 -43.484 1.00 0.00 H new ATOM 21 N THR A 3 -28.749 -10.006 -46.560 1.00 0.00 N ATOM 22 CA THR A 3 -29.629 -9.465 -47.590 1.00 0.00 C ATOM 23 C THR A 3 -30.358 -10.592 -48.315 1.00 0.00 C ATOM 24 O THR A 3 -31.584 -10.585 -48.417 1.00 0.00 O ATOM 25 CB THR A 3 -28.814 -8.649 -48.597 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.437 -8.963 -48.454 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.030 -7.157 -48.338 1.00 0.00 C ATOM 0 H THR A 3 -28.394 -10.942 -46.753 1.00 0.00 H new ATOM 0 HA THR A 3 -30.366 -8.819 -47.112 1.00 0.00 H new ATOM 0 HB THR A 3 -29.138 -8.890 -49.609 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.914 -8.443 -49.099 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.450 -6.576 -49.055 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.088 -6.918 -48.448 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.706 -6.913 -47.326 1.00 0.00 H new ATOM 35 N THR A 4 -29.594 -11.558 -48.817 1.00 0.00 N ATOM 36 CA THR A 4 -30.181 -12.685 -49.530 1.00 0.00 C ATOM 37 C THR A 4 -29.316 -13.933 -49.375 1.00 0.00 C ATOM 38 O THR A 4 -28.363 -13.947 -48.596 1.00 0.00 O ATOM 39 CB THR A 4 -30.329 -12.344 -51.014 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.943 -10.992 -51.227 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.784 -12.534 -51.442 1.00 0.00 C ATOM 0 H THR A 4 -28.577 -11.583 -48.744 1.00 0.00 H new ATOM 0 HA THR A 4 -31.164 -12.886 -49.103 1.00 0.00 H new ATOM 0 HB THR A 4 -29.692 -13.003 -51.604 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.035 -10.771 -52.177 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.887 -12.290 -52.499 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.079 -13.570 -51.278 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.425 -11.877 -50.854 1.00 0.00 H new ATOM 49 N THR A 5 -29.653 -14.977 -50.127 1.00 0.00 N ATOM 50 CA THR A 5 -28.902 -16.226 -50.068 1.00 0.00 C ATOM 51 C THR A 5 -28.904 -16.921 -51.429 1.00 0.00 C ATOM 52 O THR A 5 -29.796 -16.699 -52.248 1.00 0.00 O ATOM 53 CB THR A 5 -29.504 -17.153 -49.010 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.901 -17.219 -49.208 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.234 -16.591 -47.612 1.00 0.00 C ATOM 0 H THR A 5 -30.436 -14.983 -50.780 1.00 0.00 H new ATOM 0 HA THR A 5 -27.872 -15.995 -49.797 1.00 0.00 H new ATOM 0 HB THR A 5 -29.056 -18.143 -49.097 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.665 -17.256 -46.863 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.159 -16.514 -47.452 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.686 -15.603 -47.524 1.00 0.00 H new ATOM 62 N PRO A 6 -27.922 -17.746 -51.678 1.00 0.00 N ATOM 63 CA PRO A 6 -27.791 -18.487 -52.963 1.00 0.00 C ATOM 64 C PRO A 6 -29.112 -19.112 -53.409 1.00 0.00 C ATOM 65 O PRO A 6 -29.659 -19.980 -52.728 1.00 0.00 O ATOM 66 CB PRO A 6 -26.749 -19.578 -52.675 1.00 0.00 C ATOM 67 CG PRO A 6 -26.332 -19.422 -51.243 1.00 0.00 C ATOM 68 CD PRO A 6 -26.828 -18.061 -50.762 1.00 0.00 C ATOM 0 HA PRO A 6 -27.498 -17.822 -53.775 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.170 -20.568 -52.848 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.891 -19.476 -53.339 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.754 -20.221 -50.633 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.248 -19.489 -51.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.171 -18.103 -49.728 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.040 -17.309 -50.806 1.00 0.00 H new ATOM 76 N LEU A 7 -29.613 -18.670 -54.557 1.00 0.00 N ATOM 77 CA LEU A 7 -30.870 -19.195 -55.080 1.00 0.00 C ATOM 78 C LEU A 7 -30.683 -20.615 -55.602 1.00 0.00 C ATOM 79 O LEU A 7 -29.570 -21.027 -55.930 1.00 0.00 O ATOM 80 CB LEU A 7 -31.386 -18.299 -56.209 1.00 0.00 C ATOM 81 CG LEU A 7 -30.288 -18.101 -57.254 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.887 -18.312 -58.654 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.724 -16.678 -57.124 1.00 0.00 C ATOM 0 H LEU A 7 -29.174 -17.957 -55.139 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.598 -19.210 -54.269 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.264 -18.750 -56.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.697 -17.335 -55.807 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.482 -18.818 -57.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.111 -18.173 -59.407 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.288 -19.323 -58.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.687 -17.590 -58.820 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.940 -16.528 -57.866 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.522 -15.954 -57.288 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.309 -16.541 -56.125 1.00 0.00 H new ATOM 95 N LYS A 8 -31.782 -21.361 -55.678 1.00 0.00 N ATOM 96 CA LYS A 8 -31.730 -22.735 -56.162 1.00 0.00 C ATOM 97 C LYS A 8 -31.652 -22.763 -57.685 1.00 0.00 C ATOM 98 O LYS A 8 -32.015 -23.760 -58.308 1.00 0.00 O ATOM 99 CB LYS A 8 -32.972 -23.499 -55.698 1.00 0.00 C ATOM 100 CG LYS A 8 -33.128 -23.349 -54.184 1.00 0.00 C ATOM 101 CD LYS A 8 -33.309 -24.729 -53.549 1.00 0.00 C ATOM 102 CE LYS A 8 -31.995 -25.508 -53.637 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.252 -26.847 -54.239 1.00 0.00 N ATOM 0 H LYS A 8 -32.713 -21.039 -55.412 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.838 -23.211 -55.755 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.858 -23.116 -56.205 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.884 -24.553 -55.962 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.251 -22.857 -53.765 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.987 -22.717 -53.957 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.613 -24.625 -52.507 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.102 -25.275 -54.060 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.273 -24.958 -54.241 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -31.559 -25.621 -52.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.360 -27.378 -54.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.927 -27.371 -53.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.649 -26.728 -55.193 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.188 -21.725 -58.324 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.912 -19.530 -48.872 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.213 -18.477 -49.762 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.716 -18.513 -50.058 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.064 -17.462 -51.006 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.492 -18.323 -48.753 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.876 -18.542 -48.990 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.989 -19.323 -47.711 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.357 -20.638 -48.098 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.467 -19.226 -47.611 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.950 -20.242 -46.590 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.737 -20.168 -45.411 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.531 -17.756 -52.216 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.696 -18.912 -52.604 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.673 -16.583 -53.181 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.664 -21.014 -48.680 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.077 -19.497 -48.896 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.947 -16.485 -50.737 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.360 -15.848 -52.762 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.698 -16.120 -53.337 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.062 -16.941 -54.134 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.905 -20.039 -46.356 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.185 -18.220 -47.299 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.433 -19.095 -46.742 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.342 -17.308 -48.385 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.977 -19.476 -50.497 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.408 -20.819 -44.757 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.994 -21.248 -47.007 1.00 10.00 H new