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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.141! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0926 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.108 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0743 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.995 -70.698 -43.122 1.00 0.00 C HETATM 2 O ACE A 1 -54.162 -71.078 -43.013 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.630 -69.549 -44.055 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.176 -68.743 -43.479 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.923 -69.901 -44.806 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.530 -69.181 -44.548 1.00 0.00 H new ATOM 7 N PRO A 2 -52.020 -71.252 -42.454 1.00 0.00 N ATOM 8 CA PRO A 2 -52.225 -72.382 -41.508 1.00 0.00 C ATOM 9 C PRO A 2 -53.433 -72.159 -40.603 1.00 0.00 C ATOM 10 O PRO A 2 -53.812 -71.021 -40.327 1.00 0.00 O ATOM 11 CB PRO A 2 -50.928 -72.432 -40.685 1.00 0.00 C ATOM 12 CG PRO A 2 -50.044 -71.330 -41.191 1.00 0.00 C ATOM 13 CD PRO A 2 -50.614 -70.860 -42.526 1.00 0.00 C ATOM 0 HA PRO A 2 -52.428 -73.315 -42.034 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.139 -72.300 -39.624 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.439 -73.400 -40.795 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.011 -70.507 -40.477 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.021 -71.686 -41.315 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.504 -69.783 -42.653 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.108 -71.333 -43.367 1.00 0.00 H new ATOM 21 N THR A 3 -54.034 -73.252 -40.145 1.00 0.00 N ATOM 22 CA THR A 3 -55.198 -73.164 -39.273 1.00 0.00 C ATOM 23 C THR A 3 -54.781 -73.280 -37.809 1.00 0.00 C ATOM 24 O THR A 3 -53.807 -73.959 -37.484 1.00 0.00 O ATOM 25 CB THR A 3 -56.192 -74.277 -39.612 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.678 -75.024 -40.693 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.532 -73.667 -40.027 1.00 0.00 C ATOM 0 H THR A 3 -53.736 -74.203 -40.362 1.00 0.00 H new ATOM 0 HA THR A 3 -55.672 -72.195 -39.429 1.00 0.00 H new ATOM 0 HB THR A 3 -56.339 -74.915 -38.740 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.236 -74.464 -40.267 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.928 -73.068 -39.207 1.00 0.00 H new ATOM 0 HG23 THR A 3 -57.388 -73.034 -40.903 1.00 0.00 H new ATOM 34 N THR A 4 -55.525 -72.614 -36.933 1.00 0.00 N ATOM 35 CA THR A 4 -55.223 -72.649 -35.506 1.00 0.00 C ATOM 36 C THR A 4 -56.502 -72.523 -34.684 1.00 0.00 C ATOM 37 O THR A 4 -57.382 -71.726 -35.008 1.00 0.00 O ATOM 38 CB THR A 4 -54.268 -71.510 -35.146 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.821 -70.276 -35.579 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.920 -71.736 -35.832 1.00 0.00 C ATOM 0 H THR A 4 -56.336 -72.047 -37.183 1.00 0.00 H new ATOM 0 HA THR A 4 -54.751 -73.604 -35.277 1.00 0.00 H new ATOM 0 HB THR A 4 -54.123 -71.484 -34.066 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.211 -69.545 -35.347 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.240 -70.924 -35.575 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.496 -72.683 -35.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.061 -71.762 -36.912 1.00 0.00 H new ATOM 48 N THR A 5 -56.596 -73.315 -33.622 1.00 0.00 N ATOM 49 CA THR A 5 -57.773 -73.284 -32.760 1.00 0.00 C ATOM 50 C THR A 5 -57.454 -73.884 -31.395 1.00 0.00 C ATOM 51 O THR A 5 -56.881 -74.970 -31.301 1.00 0.00 O ATOM 52 CB THR A 5 -58.917 -74.065 -33.410 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.081 -73.631 -34.752 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.210 -73.822 -32.630 1.00 0.00 C ATOM 0 H THR A 5 -55.878 -73.982 -33.338 1.00 0.00 H new ATOM 0 HA THR A 5 -58.074 -72.245 -32.625 1.00 0.00 H new ATOM 0 HB THR A 5 -58.684 -75.130 -33.399 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.779 -72.702 -34.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 -61.025 -74.379 -33.093 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.082 -74.156 -31.600 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.446 -72.758 -32.640 1.00 0.00 H new ATOM 62 N PRO A 6 -57.816 -73.198 -30.346 1.00 0.00 N ATOM 63 CA PRO A 6 -57.564 -73.653 -28.952 1.00 0.00 C ATOM 64 C PRO A 6 -57.896 -75.131 -28.764 1.00 0.00 C ATOM 65 O PRO A 6 -58.846 -75.644 -29.356 1.00 0.00 O ATOM 66 CB PRO A 6 -58.482 -72.773 -28.088 1.00 0.00 C ATOM 67 CG PRO A 6 -59.220 -71.860 -29.024 1.00 0.00 C ATOM 68 CD PRO A 6 -58.509 -71.911 -30.373 1.00 0.00 C ATOM 0 HA PRO A 6 -56.512 -73.557 -28.683 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.179 -73.386 -27.517 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -57.900 -72.198 -27.368 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.259 -72.174 -29.126 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.232 -70.842 -28.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.215 -71.853 -31.201 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.811 -71.082 -30.490 1.00 0.00 H new ATOM 76 N LEU A 7 -57.108 -75.809 -27.936 1.00 0.00 N ATOM 77 CA LEU A 7 -57.329 -77.227 -27.677 1.00 0.00 C ATOM 78 C LEU A 7 -56.575 -77.668 -26.426 1.00 0.00 C ATOM 79 O LEU A 7 -56.296 -78.852 -26.242 1.00 0.00 O ATOM 80 CB LEU A 7 -56.861 -78.056 -28.875 1.00 0.00 C ATOM 81 CG LEU A 7 -58.055 -78.790 -29.487 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.615 -79.506 -30.765 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.587 -79.817 -28.485 1.00 0.00 C ATOM 0 H LEU A 7 -56.317 -75.403 -27.436 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.396 -77.386 -27.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.398 -77.409 -29.620 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.103 -78.773 -28.560 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.840 -78.072 -29.726 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.466 -80.029 -31.201 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.234 -78.775 -31.479 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.831 -80.225 -30.528 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.438 -80.342 -28.919 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.801 -80.534 -28.247 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.901 -79.308 -27.574 1.00 0.00 H new ATOM 95 N LYS A 8 -56.249 -76.705 -25.569 1.00 0.00 N ATOM 96 CA LYS A 8 -55.526 -77.005 -24.338 1.00 0.00 C ATOM 97 C LYS A 8 -55.770 -75.918 -23.296 1.00 0.00 C ATOM 98 O LYS A 8 -55.131 -74.866 -23.336 1.00 0.00 O ATOM 99 CB LYS A 8 -54.028 -77.115 -24.625 1.00 0.00 C ATOM 100 CG LYS A 8 -53.587 -78.574 -24.492 1.00 0.00 C ATOM 101 CD LYS A 8 -52.123 -78.706 -24.913 1.00 0.00 C ATOM 102 CE LYS A 8 -52.048 -79.082 -26.394 1.00 0.00 C ATOM 103 NZ LYS A 8 -50.655 -78.890 -26.886 1.00 0.00 N ATOM 0 H LYS A 8 -56.472 -75.719 -25.702 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.890 -77.955 -23.947 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -53.812 -76.749 -25.629 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.467 -76.490 -23.930 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.712 -78.910 -23.463 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.214 -79.213 -25.114 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -51.598 -77.767 -24.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -51.627 -79.466 -24.309 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.354 -80.119 -26.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -52.737 -78.466 -26.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -50.604 -79.146 -27.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -50.379 -77.894 -26.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -50.008 -79.496 -26.342 1.00 0.00 H new HETATM 117 N NH2 A 9 -56.661 -76.109 -22.362 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.421 -76.920 -41.839 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.132 -76.356 -40.580 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.029 -77.189 -39.922 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.726 -76.660 -38.597 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.775 -77.157 -40.800 1.00 0.00 C HETATM 126 O3 A2G A 10 -52.827 -78.089 -40.300 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.143 -77.529 -42.239 1.00 0.00 C HETATM 128 O4 A2G A 10 -54.493 -78.905 -42.296 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.332 -76.683 -42.702 1.00 0.00 C HETATM 130 C6 A2G A 10 -55.732 -77.092 -44.121 1.00 0.00 C HETATM 131 O6 A2G A 10 -54.618 -77.681 -44.776 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.790 -77.434 -37.518 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.103 -78.623 -37.564 1.00 0.00 O HETATM 134 C8 A2G A 10 -54.395 -76.780 -36.197 1.00 0.00 C HETATM 0 HO4 A2G A 10 -55.449 -79.008 -42.106 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -53.014 -78.977 -40.671 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.461 -75.680 -38.497 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.364 -76.432 -36.257 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.052 -75.933 -35.999 1.00 0.00 H new HETATM 0 H8 A2G A 10 -54.486 -77.507 -35.390 1.00 0.00 H new HETATM 0 H6 A2G A 10 -56.076 -76.221 -44.679 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.057 -75.628 -42.688 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.290 -77.341 -42.890 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.348 -76.154 -40.784 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.369 -78.219 -39.817 1.00 0.00 H new HETATM 0 H15 A2G A 10 -54.874 -77.945 -45.684 1.00 0.00 H new HETATM 0 H14 A2G A 10 -56.562 -77.797 -44.087 1.00 0.00 H new