USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 Set 1.1: A 3 THR OG1 : rot 180:sc= -0.116 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 149:sc= -0.0635 (180deg=-0.479) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0757 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0984 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.655 -9.355 -43.318 1.00 0.00 C HETATM 2 O ACE A 1 -26.821 -9.392 -44.223 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.492 -8.399 -42.142 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.346 -7.722 -42.102 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.437 -8.969 -41.215 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.576 -7.821 -42.267 1.00 0.00 H new ATOM 7 N PRO A 2 -28.711 -10.122 -43.316 1.00 0.00 N ATOM 8 CA PRO A 2 -29.005 -11.101 -44.396 1.00 0.00 C ATOM 9 C PRO A 2 -29.520 -10.420 -45.661 1.00 0.00 C ATOM 10 O PRO A 2 -30.670 -9.984 -45.719 1.00 0.00 O ATOM 11 CB PRO A 2 -30.079 -12.024 -43.797 1.00 0.00 C ATOM 12 CG PRO A 2 -30.350 -11.535 -42.404 1.00 0.00 C ATOM 13 CD PRO A 2 -29.744 -10.138 -42.281 1.00 0.00 C ATOM 0 HA PRO A 2 -28.109 -11.640 -44.703 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.988 -11.999 -44.398 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.735 -13.058 -43.783 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.422 -11.506 -42.210 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.911 -12.209 -41.669 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.490 -9.361 -42.446 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.322 -9.969 -41.290 1.00 0.00 H new ATOM 21 N THR A 3 -28.661 -10.333 -46.672 1.00 0.00 N ATOM 22 CA THR A 3 -29.041 -9.704 -47.931 1.00 0.00 C ATOM 23 C THR A 3 -29.666 -10.727 -48.875 1.00 0.00 C ATOM 24 O THR A 3 -30.827 -10.597 -49.264 1.00 0.00 O ATOM 25 CB THR A 3 -27.811 -9.080 -48.594 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.814 -10.076 -48.773 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.263 -7.960 -47.708 1.00 0.00 C ATOM 0 H THR A 3 -27.705 -10.687 -46.645 1.00 0.00 H new ATOM 0 HA THR A 3 -29.775 -8.926 -47.720 1.00 0.00 H new ATOM 0 HB THR A 3 -28.091 -8.668 -49.563 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.026 -9.678 -49.199 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.387 -7.517 -48.182 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.028 -7.196 -47.573 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.983 -8.368 -46.737 1.00 0.00 H new ATOM 35 N THR A 4 -28.889 -11.742 -49.238 1.00 0.00 N ATOM 36 CA THR A 4 -29.378 -12.781 -50.137 1.00 0.00 C ATOM 37 C THR A 4 -28.681 -14.107 -49.852 1.00 0.00 C ATOM 38 O THR A 4 -27.736 -14.166 -49.065 1.00 0.00 O ATOM 39 CB THR A 4 -29.129 -12.374 -51.591 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.166 -11.330 -51.630 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.437 -11.889 -52.218 1.00 0.00 C ATOM 0 H THR A 4 -27.926 -11.867 -48.927 1.00 0.00 H new ATOM 0 HA THR A 4 -30.449 -12.903 -49.972 1.00 0.00 H new ATOM 0 HB THR A 4 -28.758 -13.232 -52.151 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.004 -11.069 -52.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.259 -11.599 -53.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.174 -12.691 -52.187 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.811 -11.030 -51.660 1.00 0.00 H new ATOM 49 N THR A 5 -29.153 -15.169 -50.497 1.00 0.00 N ATOM 50 CA THR A 5 -28.567 -16.491 -50.304 1.00 0.00 C ATOM 51 C THR A 5 -28.674 -17.316 -51.582 1.00 0.00 C ATOM 52 O THR A 5 -29.538 -17.070 -52.423 1.00 0.00 O ATOM 53 CB THR A 5 -29.284 -17.218 -49.163 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.676 -17.076 -49.342 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.893 -16.594 -47.823 1.00 0.00 C ATOM 0 H THR A 5 -29.934 -15.141 -51.153 1.00 0.00 H new ATOM 0 HA THR A 5 -27.514 -16.368 -50.052 1.00 0.00 H new ATOM 0 HB THR A 5 -29.003 -18.271 -49.168 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.406 -17.116 -47.015 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.815 -16.679 -47.683 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.178 -15.542 -47.815 1.00 0.00 H new ATOM 62 N PRO A 6 -27.812 -18.284 -51.735 1.00 0.00 N ATOM 63 CA PRO A 6 -27.792 -19.170 -52.930 1.00 0.00 C ATOM 64 C PRO A 6 -29.193 -19.635 -53.320 1.00 0.00 C ATOM 65 O PRO A 6 -29.763 -20.520 -52.682 1.00 0.00 O ATOM 66 CB PRO A 6 -26.919 -20.363 -52.509 1.00 0.00 C ATOM 67 CG PRO A 6 -26.482 -20.110 -51.096 1.00 0.00 C ATOM 68 CD PRO A 6 -26.761 -18.641 -50.785 1.00 0.00 C ATOM 0 HA PRO A 6 -27.404 -18.652 -53.807 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.480 -21.295 -52.578 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.056 -20.461 -53.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.023 -20.757 -50.406 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.422 -20.332 -50.977 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.088 -18.504 -49.754 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.871 -18.026 -50.921 1.00 0.00 H new ATOM 76 N LEU A 7 -29.739 -19.034 -54.371 1.00 0.00 N ATOM 77 CA LEU A 7 -31.075 -19.392 -54.836 1.00 0.00 C ATOM 78 C LEU A 7 -31.059 -20.759 -55.511 1.00 0.00 C ATOM 79 O LEU A 7 -30.000 -21.361 -55.691 1.00 0.00 O ATOM 80 CB LEU A 7 -31.585 -18.338 -55.821 1.00 0.00 C ATOM 81 CG LEU A 7 -30.730 -18.369 -57.088 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.513 -19.042 -58.217 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.378 -16.937 -57.498 1.00 0.00 C ATOM 0 H LEU A 7 -29.282 -18.302 -54.914 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.741 -19.434 -53.974 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.629 -18.531 -56.069 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.543 -17.349 -55.365 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.816 -18.930 -56.895 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.903 -19.064 -59.120 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.767 -20.061 -57.926 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.427 -18.481 -58.410 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.768 -16.957 -58.401 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.294 -16.378 -57.690 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.821 -16.455 -56.695 1.00 0.00 H new ATOM 95 N LYS A 8 -32.240 -21.243 -55.883 1.00 0.00 N ATOM 96 CA LYS A 8 -32.349 -22.543 -56.536 1.00 0.00 C ATOM 97 C LYS A 8 -33.666 -22.650 -57.298 1.00 0.00 C ATOM 98 O LYS A 8 -34.388 -21.663 -57.433 1.00 0.00 O ATOM 99 CB LYS A 8 -32.268 -23.660 -55.493 1.00 0.00 C ATOM 100 CG LYS A 8 -30.832 -23.774 -54.978 1.00 0.00 C ATOM 101 CD LYS A 8 -30.630 -25.144 -54.328 1.00 0.00 C ATOM 102 CE LYS A 8 -30.631 -26.227 -55.409 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.867 -27.050 -55.286 1.00 0.00 N ATOM 0 H LYS A 8 -33.128 -20.760 -55.745 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.524 -22.645 -57.242 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.947 -23.450 -54.666 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.584 -24.606 -55.932 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.128 -23.642 -55.800 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.630 -22.983 -54.255 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.688 -25.163 -53.780 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.423 -25.336 -53.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.583 -25.770 -56.397 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.749 -26.859 -55.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.149 -27.395 -56.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.684 -27.860 -54.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.632 -26.470 -54.886 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.023 -23.798 -57.805 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -31.060 -19.318 -48.821 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.197 -18.306 -49.793 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.688 -18.119 -50.080 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.876 -17.115 -51.121 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.395 -17.683 -48.795 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.799 -17.686 -49.003 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.045 -18.655 -47.666 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.644 -19.916 -47.924 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.525 -18.819 -47.587 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.171 -19.821 -46.486 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.626 -19.330 -45.234 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.575 -17.387 -52.218 1.00 10.00 C HETATM 133 O7 A2G A 10 -34.099 -18.481 -52.424 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.607 -16.294 -53.282 1.00 10.00 C HETATM 0 HO4 A2G A 10 -33.041 -20.458 -48.475 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.162 -18.566 -48.771 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.464 -16.189 -51.005 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.046 -15.390 -52.861 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.592 -16.082 -53.617 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.206 -16.628 -54.129 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.093 -19.979 -46.456 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.064 -17.856 -47.366 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.418 -18.262 -46.720 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.070 -16.678 -48.524 1.00 10.00 H new HETATM 0 H2 A2G A 10 -33.113 -19.061 -50.427 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.401 -19.973 -44.529 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.629 -20.787 -46.698 1.00 10.00 H new