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 Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0335 USER MOD Single : A 8 LYS NZ :NH3+ 150:sc= -0.143 (180deg=-0.766) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0813 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0925 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0773 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.397 -71.301 -44.776 1.00 0.00 C HETATM 2 O ACE A 1 -54.477 -71.713 -44.351 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.314 -70.539 -46.094 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.907 -69.544 -45.914 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.665 -71.077 -46.785 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.311 -70.451 -46.527 1.00 0.00 H new ATOM 7 N PRO A 2 -52.279 -71.491 -44.129 1.00 0.00 N ATOM 8 CA PRO A 2 -52.206 -72.216 -42.833 1.00 0.00 C ATOM 9 C PRO A 2 -53.310 -71.783 -41.873 1.00 0.00 C ATOM 10 O PRO A 2 -54.043 -70.831 -42.142 1.00 0.00 O ATOM 11 CB PRO A 2 -50.822 -71.856 -42.269 1.00 0.00 C ATOM 12 CG PRO A 2 -50.168 -70.941 -43.263 1.00 0.00 C ATOM 13 CD PRO A 2 -50.961 -71.033 -44.565 1.00 0.00 C ATOM 0 HA PRO A 2 -52.342 -73.289 -42.966 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.916 -71.368 -41.299 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.222 -72.753 -42.118 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.158 -69.916 -42.892 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.130 -71.231 -43.425 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.018 -70.069 -45.070 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.504 -71.733 -45.265 1.00 0.00 H new ATOM 21 N THR A 3 -53.423 -72.489 -40.752 1.00 0.00 N ATOM 22 CA THR A 3 -54.443 -72.169 -39.759 1.00 0.00 C ATOM 23 C THR A 3 -53.904 -72.383 -38.349 1.00 0.00 C ATOM 24 O THR A 3 -52.741 -72.746 -38.167 1.00 0.00 O ATOM 25 CB THR A 3 -55.677 -73.050 -39.974 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.274 -74.402 -39.956 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.304 -72.739 -41.335 1.00 0.00 C ATOM 0 H THR A 3 -52.826 -73.280 -40.510 1.00 0.00 H new ATOM 0 HA THR A 3 -54.720 -71.121 -39.875 1.00 0.00 H new ATOM 0 HB THR A 3 -56.406 -72.858 -39.187 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.182 -73.368 -41.484 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.599 -71.690 -41.368 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.578 -72.937 -42.124 1.00 0.00 H new ATOM 34 N THR A 4 -54.755 -72.157 -37.354 1.00 0.00 N ATOM 35 CA THR A 4 -54.353 -72.328 -35.962 1.00 0.00 C ATOM 36 C THR A 4 -55.538 -72.771 -35.112 1.00 0.00 C ATOM 37 O THR A 4 -56.603 -72.154 -35.145 1.00 0.00 O ATOM 38 CB THR A 4 -53.792 -71.013 -35.415 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.790 -71.057 -33.996 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.661 -69.848 -35.891 1.00 0.00 C ATOM 0 H THR A 4 -55.721 -71.857 -37.483 1.00 0.00 H new ATOM 0 HA THR A 4 -53.582 -73.098 -35.918 1.00 0.00 H new ATOM 0 HB THR A 4 -52.773 -70.873 -35.776 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.430 -70.217 -33.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.261 -68.912 -35.501 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.662 -69.816 -36.981 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.681 -69.984 -35.531 1.00 0.00 H new ATOM 48 N THR A 5 -55.346 -73.844 -34.352 1.00 0.00 N ATOM 49 CA THR A 5 -56.408 -74.362 -33.496 1.00 0.00 C ATOM 50 C THR A 5 -55.828 -75.243 -32.395 1.00 0.00 C ATOM 51 O THR A 5 -55.911 -76.469 -32.455 1.00 0.00 O ATOM 52 CB THR A 5 -57.402 -75.173 -34.331 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.853 -75.411 -35.618 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.712 -74.395 -34.467 1.00 0.00 C ATOM 0 H THR A 5 -54.472 -74.369 -34.311 1.00 0.00 H new ATOM 0 HA THR A 5 -56.922 -73.518 -33.036 1.00 0.00 H new ATOM 0 HB THR A 5 -57.599 -76.125 -33.839 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.488 -75.931 -36.153 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.419 -74.974 -35.062 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.133 -74.215 -33.478 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.519 -73.441 -34.959 1.00 0.00 H new ATOM 62 N PRO A 6 -55.245 -74.636 -31.396 1.00 0.00 N ATOM 63 CA PRO A 6 -54.638 -75.362 -30.249 1.00 0.00 C ATOM 64 C PRO A 6 -55.695 -75.899 -29.288 1.00 0.00 C ATOM 65 O PRO A 6 -56.267 -75.149 -28.497 1.00 0.00 O ATOM 66 CB PRO A 6 -53.753 -74.313 -29.556 1.00 0.00 C ATOM 67 CG PRO A 6 -53.890 -73.039 -30.337 1.00 0.00 C ATOM 68 CD PRO A 6 -55.104 -73.188 -31.251 1.00 0.00 C ATOM 0 HA PRO A 6 -54.077 -76.236 -30.579 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.066 -74.167 -28.522 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.714 -74.641 -29.532 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -54.018 -72.190 -29.666 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -52.990 -72.850 -30.923 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.995 -72.740 -30.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.944 -72.702 -32.213 1.00 0.00 H new ATOM 76 N LEU A 7 -55.948 -77.201 -29.362 1.00 0.00 N ATOM 77 CA LEU A 7 -56.938 -77.828 -28.493 1.00 0.00 C ATOM 78 C LEU A 7 -56.382 -77.999 -27.083 1.00 0.00 C ATOM 79 O LEU A 7 -55.241 -78.424 -26.903 1.00 0.00 O ATOM 80 CB LEU A 7 -57.338 -79.193 -29.056 1.00 0.00 C ATOM 81 CG LEU A 7 -58.533 -79.738 -28.272 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.766 -79.772 -29.177 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.219 -81.155 -27.788 1.00 0.00 C ATOM 0 H LEU A 7 -55.485 -77.839 -30.009 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.815 -77.183 -28.449 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.593 -79.102 -30.112 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.499 -79.886 -28.989 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.729 -79.094 -27.415 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.617 -80.160 -28.618 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.990 -78.764 -29.525 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.571 -80.416 -30.034 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.069 -81.545 -27.229 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.023 -81.798 -28.646 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -57.340 -81.133 -27.143 1.00 0.00 H new ATOM 95 N LYS A 8 -57.196 -77.666 -26.087 1.00 0.00 N ATOM 96 CA LYS A 8 -56.775 -77.788 -24.696 1.00 0.00 C ATOM 97 C LYS A 8 -56.972 -79.216 -24.199 1.00 0.00 C ATOM 98 O LYS A 8 -56.850 -80.166 -24.973 1.00 0.00 O ATOM 99 CB LYS A 8 -57.579 -76.825 -23.820 1.00 0.00 C ATOM 100 CG LYS A 8 -56.715 -76.359 -22.647 1.00 0.00 C ATOM 101 CD LYS A 8 -55.859 -75.170 -23.083 1.00 0.00 C ATOM 102 CE LYS A 8 -56.602 -73.867 -22.782 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.697 -73.679 -21.306 1.00 0.00 N ATOM 0 H LYS A 8 -58.144 -77.312 -26.215 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.716 -77.537 -24.634 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -57.905 -75.967 -24.408 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -58.478 -77.318 -23.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -57.348 -76.076 -21.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -56.077 -77.174 -22.306 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -54.903 -75.185 -22.559 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.640 -75.238 -24.149 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.078 -73.025 -23.234 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -57.599 -73.895 -23.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.712 -72.663 -21.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.570 -74.122 -20.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -55.875 -74.121 -20.846 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.272 -79.426 -22.947 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.150 -75.117 -38.767 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.745 -74.992 -38.766 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.141 -76.393 -38.655 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.686 -76.309 -38.599 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.573 -77.223 -39.865 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.173 -78.574 -39.680 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.095 -77.157 -40.011 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.704 -77.857 -38.936 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.547 -75.696 -39.990 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.072 -75.626 -40.095 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.564 -76.836 -40.652 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.012 -76.768 -37.550 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.558 -77.287 -36.576 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.502 -76.554 -37.575 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.842 -77.245 -38.183 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.901 -79.075 -39.256 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.177 -75.891 -39.378 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.078 -77.053 -38.447 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.287 -75.487 -37.627 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.061 -76.969 -36.669 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.366 -74.781 -40.717 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.099 -75.163 -40.829 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.390 -77.614 -40.956 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.104 -76.825 -40.765 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.496 -76.870 -37.741 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.541 -76.792 -40.718 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.508 -75.463 -39.109 1.00 0.00 H new