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 3 THR OG1 : rot -70:sc= -0.313 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0559 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.574 (180deg=-1.23) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0659 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.113 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.012 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.075 -8.354 -43.245 1.00 0.00 C HETATM 2 O ACE A 1 -26.713 -8.043 -44.379 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.735 -7.476 -42.045 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.655 -7.142 -41.566 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.142 -8.048 -41.332 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.164 -6.609 -42.378 1.00 0.00 H new ATOM 7 N PRO A 2 -27.761 -9.440 -43.010 1.00 0.00 N ATOM 8 CA PRO A 2 -28.164 -10.392 -44.079 1.00 0.00 C ATOM 9 C PRO A 2 -28.710 -9.672 -45.309 1.00 0.00 C ATOM 10 O PRO A 2 -28.977 -8.471 -45.269 1.00 0.00 O ATOM 11 CB PRO A 2 -29.251 -11.262 -43.428 1.00 0.00 C ATOM 12 CG PRO A 2 -29.426 -10.769 -42.022 1.00 0.00 C ATOM 13 CD PRO A 2 -28.228 -9.878 -41.696 1.00 0.00 C ATOM 0 HA PRO A 2 -27.316 -10.975 -44.438 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.187 -11.188 -43.982 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.959 -12.312 -43.435 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -30.357 -10.211 -41.924 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.482 -11.606 -41.326 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.515 -9.033 -41.070 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.455 -10.426 -41.157 1.00 0.00 H new ATOM 21 N THR A 3 -28.873 -10.414 -46.400 1.00 0.00 N ATOM 22 CA THR A 3 -29.388 -9.836 -47.635 1.00 0.00 C ATOM 23 C THR A 3 -30.127 -10.891 -48.453 1.00 0.00 C ATOM 24 O THR A 3 -31.339 -10.800 -48.651 1.00 0.00 O ATOM 25 CB THR A 3 -28.236 -9.261 -48.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.185 -8.864 -47.593 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.731 -8.049 -49.254 1.00 0.00 C ATOM 0 H THR A 3 -28.658 -11.410 -46.454 1.00 0.00 H new ATOM 0 HA THR A 3 -30.085 -9.038 -47.378 1.00 0.00 H new ATOM 0 HB THR A 3 -27.869 -10.019 -49.154 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.463 -8.075 -47.083 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.910 -7.639 -49.843 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.538 -8.354 -49.920 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.097 -7.289 -48.564 1.00 0.00 H new ATOM 35 N THR A 4 -29.389 -11.891 -48.924 1.00 0.00 N ATOM 36 CA THR A 4 -29.985 -12.958 -49.719 1.00 0.00 C ATOM 37 C THR A 4 -29.213 -14.260 -49.534 1.00 0.00 C ATOM 38 O THR A 4 -28.333 -14.355 -48.678 1.00 0.00 O ATOM 39 CB THR A 4 -29.986 -12.569 -51.199 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.538 -11.227 -51.335 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.403 -12.695 -51.762 1.00 0.00 C ATOM 0 H THR A 4 -28.385 -11.985 -48.771 1.00 0.00 H new ATOM 0 HA THR A 4 -31.011 -13.106 -49.382 1.00 0.00 H new ATOM 0 HB THR A 4 -29.319 -13.233 -51.749 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.537 -10.977 -52.283 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.402 -12.418 -52.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.746 -13.725 -51.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.073 -12.033 -51.213 1.00 0.00 H new ATOM 49 N THR A 5 -29.548 -15.262 -50.342 1.00 0.00 N ATOM 50 CA THR A 5 -28.880 -16.554 -50.255 1.00 0.00 C ATOM 51 C THR A 5 -28.810 -17.213 -51.629 1.00 0.00 C ATOM 52 O THR A 5 -29.616 -16.920 -52.513 1.00 0.00 O ATOM 53 CB THR A 5 -29.633 -17.469 -49.287 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.004 -17.447 -49.619 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.464 -16.958 -47.855 1.00 0.00 C ATOM 0 H THR A 5 -30.272 -15.204 -51.058 1.00 0.00 H new ATOM 0 HA THR A 5 -27.866 -16.393 -49.888 1.00 0.00 H new ATOM 0 HB THR A 5 -29.238 -18.482 -49.360 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.002 -17.613 -47.169 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.406 -16.950 -47.594 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.864 -15.947 -47.780 1.00 0.00 H new ATOM 62 N PRO A 6 -27.865 -18.093 -51.817 1.00 0.00 N ATOM 63 CA PRO A 6 -27.673 -18.814 -53.105 1.00 0.00 C ATOM 64 C PRO A 6 -28.993 -19.319 -53.681 1.00 0.00 C ATOM 65 O PRO A 6 -29.674 -20.142 -53.069 1.00 0.00 O ATOM 66 CB PRO A 6 -26.747 -19.989 -52.752 1.00 0.00 C ATOM 67 CG PRO A 6 -26.455 -19.892 -51.283 1.00 0.00 C ATOM 68 CD PRO A 6 -26.875 -18.499 -50.822 1.00 0.00 C ATOM 0 HA PRO A 6 -27.255 -18.161 -53.871 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.224 -20.940 -52.988 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.826 -19.942 -53.332 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.000 -20.659 -50.732 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.395 -20.056 -51.091 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.300 -18.520 -49.819 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.028 -17.813 -50.795 1.00 0.00 H new ATOM 76 N LEU A 7 -29.349 -18.819 -54.860 1.00 0.00 N ATOM 77 CA LEU A 7 -30.590 -19.225 -55.507 1.00 0.00 C ATOM 78 C LEU A 7 -30.477 -20.649 -56.040 1.00 0.00 C ATOM 79 O LEU A 7 -29.433 -21.049 -56.557 1.00 0.00 O ATOM 80 CB LEU A 7 -30.914 -18.272 -56.660 1.00 0.00 C ATOM 81 CG LEU A 7 -32.170 -18.756 -57.385 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.087 -17.565 -57.669 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.771 -19.418 -58.707 1.00 0.00 C ATOM 0 H LEU A 7 -28.800 -18.137 -55.383 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.391 -19.188 -54.768 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.068 -17.262 -56.279 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.075 -18.226 -57.355 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.695 -19.478 -56.759 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.982 -17.910 -58.186 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.370 -17.092 -56.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.562 -16.843 -58.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.665 -19.764 -59.225 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.246 -18.695 -59.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.117 -20.267 -58.506 1.00 0.00 H new ATOM 95 N LYS A 8 -31.558 -21.412 -55.910 1.00 0.00 N ATOM 96 CA LYS A 8 -31.568 -22.793 -56.382 1.00 0.00 C ATOM 97 C LYS A 8 -32.999 -23.292 -56.546 1.00 0.00 C ATOM 98 O LYS A 8 -33.833 -23.096 -55.661 1.00 0.00 O ATOM 99 CB LYS A 8 -30.823 -23.689 -55.390 1.00 0.00 C ATOM 100 CG LYS A 8 -31.536 -23.653 -54.036 1.00 0.00 C ATOM 101 CD LYS A 8 -30.569 -24.106 -52.939 1.00 0.00 C ATOM 102 CE LYS A 8 -29.997 -25.479 -53.296 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.103 -26.381 -53.725 1.00 0.00 N ATOM 0 H LYS A 8 -32.432 -21.101 -55.485 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.069 -22.830 -57.350 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.784 -24.712 -55.765 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -29.793 -23.350 -55.280 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.893 -22.644 -53.827 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.411 -24.303 -54.056 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -29.762 -23.382 -52.829 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.086 -24.154 -51.981 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -29.262 -25.382 -54.095 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.479 -25.904 -52.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -30.848 -27.367 -53.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.973 -26.132 -53.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.261 -26.274 -54.747 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.338 -23.928 -57.635 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -31.202 -19.757 -49.358 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.333 -18.667 -50.243 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.792 -18.594 -50.699 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.963 -17.509 -51.658 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.687 -18.364 -49.480 1.00 10.00 C HETATM 126 O3 A2G A 10 -35.049 -18.480 -49.865 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.369 -19.412 -48.410 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.795 -20.690 -48.858 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.861 -19.436 -48.153 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.532 -20.510 -47.113 1.00 10.00 C HETATM 131 O6 A2G A 10 -32.350 -20.324 -45.967 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.299 -17.755 -52.920 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.484 -18.891 -53.355 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.500 -16.535 -53.814 1.00 10.00 C HETATM 0 HO4 A2G A 10 -33.061 -21.131 -49.334 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.376 -19.377 -49.645 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.822 -16.545 -51.355 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.297 -15.913 -53.407 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.576 -15.959 -53.856 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.771 -16.861 -54.818 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.480 -20.453 -46.835 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.537 -18.462 -47.787 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.890 -19.160 -47.487 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.506 -17.367 -49.078 1.00 10.00 H new HETATM 0 H2 A2G A 10 -33.070 -19.531 -51.183 1.00 10.00 H new HETATM 0 H15 A2G A 10 -32.141 -21.012 -45.301 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.697 -21.502 -47.534 1.00 10.00 H new