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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0766 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0893 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0387 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.956 -7.048 -45.285 1.00 0.00 C HETATM 2 O ACE A 1 -30.654 -7.904 -44.741 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.347 -5.906 -44.477 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.261 -5.941 -44.559 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.709 -4.953 -44.863 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.635 -6.006 -43.431 1.00 0.00 H new ATOM 7 N PRO A 2 -29.701 -7.071 -46.564 1.00 0.00 N ATOM 8 CA PRO A 2 -30.226 -8.122 -47.477 1.00 0.00 C ATOM 9 C PRO A 2 -30.085 -9.520 -46.879 1.00 0.00 C ATOM 10 O PRO A 2 -29.421 -9.706 -45.860 1.00 0.00 O ATOM 11 CB PRO A 2 -29.375 -7.985 -48.750 1.00 0.00 C ATOM 12 CG PRO A 2 -28.402 -6.869 -48.508 1.00 0.00 C ATOM 13 CD PRO A 2 -28.882 -6.097 -47.283 1.00 0.00 C ATOM 0 HA PRO A 2 -31.292 -7.994 -47.666 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.849 -8.915 -48.965 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.004 -7.768 -49.613 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.399 -7.264 -48.343 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.347 -6.213 -49.377 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.047 -5.749 -46.675 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.460 -5.217 -47.565 1.00 0.00 H new ATOM 21 N THR A 3 -30.716 -10.499 -47.522 1.00 0.00 N ATOM 22 CA THR A 3 -30.654 -11.876 -47.045 1.00 0.00 C ATOM 23 C THR A 3 -30.801 -12.852 -48.207 1.00 0.00 C ATOM 24 O THR A 3 -31.913 -13.134 -48.655 1.00 0.00 O ATOM 25 CB THR A 3 -31.764 -12.124 -46.022 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.666 -11.026 -46.029 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.153 -12.277 -44.628 1.00 0.00 C ATOM 0 H THR A 3 -31.271 -10.366 -48.367 1.00 0.00 H new ATOM 0 HA THR A 3 -29.684 -12.035 -46.573 1.00 0.00 H new ATOM 0 HB THR A 3 -32.300 -13.037 -46.282 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.379 -11.184 -45.375 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.945 -12.454 -43.901 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.462 -13.120 -44.624 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.615 -11.366 -44.365 1.00 0.00 H new ATOM 35 N THR A 4 -29.675 -13.364 -48.690 1.00 0.00 N ATOM 36 CA THR A 4 -29.690 -14.309 -49.801 1.00 0.00 C ATOM 37 C THR A 4 -28.506 -15.265 -49.709 1.00 0.00 C ATOM 38 O THR A 4 -27.521 -14.985 -49.024 1.00 0.00 O ATOM 39 CB THR A 4 -29.636 -13.552 -51.130 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.647 -12.536 -51.054 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.999 -12.921 -51.417 1.00 0.00 C ATOM 0 H THR A 4 -28.746 -13.143 -48.333 1.00 0.00 H new ATOM 0 HA THR A 4 -30.612 -14.887 -49.749 1.00 0.00 H new ATOM 0 HB THR A 4 -29.384 -14.245 -51.933 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.610 -12.051 -51.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.958 -12.382 -52.364 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.757 -13.703 -51.476 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.255 -12.228 -50.616 1.00 0.00 H new ATOM 49 N THR A 5 -28.608 -16.394 -50.402 1.00 0.00 N ATOM 50 CA THR A 5 -27.538 -17.385 -50.391 1.00 0.00 C ATOM 51 C THR A 5 -27.491 -18.139 -51.716 1.00 0.00 C ATOM 52 O THR A 5 -28.474 -18.177 -52.456 1.00 0.00 O ATOM 53 CB THR A 5 -27.756 -18.376 -49.245 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.134 -18.423 -48.947 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.997 -17.908 -48.003 1.00 0.00 C ATOM 0 H THR A 5 -29.414 -16.645 -50.974 1.00 0.00 H new ATOM 0 HA THR A 5 -26.590 -16.866 -50.248 1.00 0.00 H new ATOM 0 HB THR A 5 -27.394 -19.361 -49.539 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.156 -18.617 -47.191 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.932 -17.847 -48.229 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.361 -16.925 -47.703 1.00 0.00 H new ATOM 62 N PRO A 6 -26.369 -18.731 -52.021 1.00 0.00 N ATOM 63 CA PRO A 6 -26.170 -19.489 -53.286 1.00 0.00 C ATOM 64 C PRO A 6 -27.357 -20.396 -53.602 1.00 0.00 C ATOM 65 O PRO A 6 -27.318 -21.599 -53.339 1.00 0.00 O ATOM 66 CB PRO A 6 -24.899 -20.318 -53.042 1.00 0.00 C ATOM 67 CG PRO A 6 -24.431 -20.003 -51.651 1.00 0.00 C ATOM 68 CD PRO A 6 -25.165 -18.745 -51.192 1.00 0.00 C ATOM 0 HA PRO A 6 -26.080 -18.822 -54.143 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.107 -21.383 -53.147 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.130 -20.069 -53.773 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.640 -20.835 -50.979 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.353 -19.844 -51.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.409 -18.787 -50.131 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.562 -17.850 -51.345 1.00 0.00 H new ATOM 76 N LEU A 7 -28.408 -19.812 -54.166 1.00 0.00 N ATOM 77 CA LEU A 7 -29.596 -20.580 -54.522 1.00 0.00 C ATOM 78 C LEU A 7 -30.513 -19.762 -55.424 1.00 0.00 C ATOM 79 O LEU A 7 -30.050 -18.924 -56.200 1.00 0.00 O ATOM 80 CB LEU A 7 -30.354 -20.987 -53.257 1.00 0.00 C ATOM 81 CG LEU A 7 -31.121 -22.284 -53.514 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.232 -23.481 -53.175 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.375 -22.316 -52.637 1.00 0.00 C ATOM 0 H LEU A 7 -28.463 -18.817 -54.385 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.279 -21.474 -55.059 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.656 -21.123 -52.431 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.045 -20.196 -52.964 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.409 -22.333 -54.564 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.780 -24.405 -53.359 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.339 -23.459 -53.799 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.943 -23.434 -52.125 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.923 -23.240 -52.819 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.086 -22.266 -51.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.010 -21.464 -52.879 1.00 0.00 H new ATOM 95 N LYS A 8 -31.815 -20.007 -55.317 1.00 0.00 N ATOM 96 CA LYS A 8 -32.787 -19.287 -56.131 1.00 0.00 C ATOM 97 C LYS A 8 -33.041 -17.897 -55.557 1.00 0.00 C ATOM 98 O LYS A 8 -34.134 -17.618 -55.063 1.00 0.00 O ATOM 99 CB LYS A 8 -34.103 -20.067 -56.185 1.00 0.00 C ATOM 100 CG LYS A 8 -34.997 -19.486 -57.282 1.00 0.00 C ATOM 101 CD LYS A 8 -36.323 -20.249 -57.319 1.00 0.00 C ATOM 102 CE LYS A 8 -36.722 -20.509 -58.772 1.00 0.00 C ATOM 103 NZ LYS A 8 -38.080 -21.122 -58.812 1.00 0.00 N ATOM 0 H LYS A 8 -32.219 -20.693 -54.680 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.384 -19.184 -57.139 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.906 -21.121 -56.382 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.610 -20.013 -55.222 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -35.179 -18.428 -57.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.498 -19.557 -58.248 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -36.227 -21.193 -56.783 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -37.100 -19.674 -56.815 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -36.716 -19.575 -59.335 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.998 -21.172 -59.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -38.352 -21.299 -59.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -38.071 -22.021 -58.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -38.766 -20.474 -58.375 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.091 -17.003 -55.592 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.251 -20.741 -48.700 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.662 -19.626 -49.459 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.188 -19.543 -49.399 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.663 -18.431 -50.213 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.623 -19.353 -47.944 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.036 -19.460 -47.854 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.973 -20.430 -47.072 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.533 -21.696 -47.387 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.467 -20.458 -47.336 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.817 -21.560 -46.497 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.173 -21.389 -45.132 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.429 -18.638 -51.280 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.781 -19.761 -51.644 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.899 -17.392 -52.022 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.032 -22.100 -48.126 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.279 -20.373 -47.593 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.403 -17.478 -49.960 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.485 -16.766 -51.348 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.034 -16.832 -52.377 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.515 -17.685 -52.872 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.733 -21.525 -46.608 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.032 -19.494 -47.073 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.154 -20.205 -46.021 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.311 -18.368 -47.598 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.617 -20.465 -49.790 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.758 -22.096 -44.595 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.142 -22.539 -46.849 1.00 10.00 H new