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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.391 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0891 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0927 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.037 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.113 -12.076 -46.051 1.00 0.00 C HETATM 2 O ACE A 1 -28.235 -12.407 -46.432 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.862 -12.586 -46.758 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.292 -11.741 -47.144 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.248 -13.146 -46.053 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.150 -13.236 -47.584 1.00 0.00 H new ATOM 7 N PRO A 2 -26.934 -11.279 -45.032 1.00 0.00 N ATOM 8 CA PRO A 2 -28.058 -10.705 -44.245 1.00 0.00 C ATOM 9 C PRO A 2 -29.175 -10.180 -45.143 1.00 0.00 C ATOM 10 O PRO A 2 -30.315 -10.024 -44.705 1.00 0.00 O ATOM 11 CB PRO A 2 -27.420 -9.559 -43.444 1.00 0.00 C ATOM 12 CG PRO A 2 -25.964 -9.527 -43.808 1.00 0.00 C ATOM 13 CD PRO A 2 -25.638 -10.839 -44.519 1.00 0.00 C ATOM 0 HA PRO A 2 -28.526 -11.456 -43.609 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.898 -8.609 -43.682 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.546 -9.720 -42.373 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.750 -8.677 -44.456 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.348 -9.411 -42.916 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.917 -10.692 -45.323 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.208 -11.570 -43.835 1.00 0.00 H new ATOM 21 N THR A 3 -28.839 -9.909 -46.401 1.00 0.00 N ATOM 22 CA THR A 3 -29.822 -9.403 -47.351 1.00 0.00 C ATOM 23 C THR A 3 -30.535 -10.556 -48.049 1.00 0.00 C ATOM 24 O THR A 3 -31.764 -10.593 -48.109 1.00 0.00 O ATOM 25 CB THR A 3 -29.134 -8.519 -48.393 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.103 -8.020 -49.304 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.091 -9.341 -49.153 1.00 0.00 C ATOM 0 H THR A 3 -27.901 -10.030 -46.783 1.00 0.00 H new ATOM 0 HA THR A 3 -30.558 -8.814 -46.805 1.00 0.00 H new ATOM 0 HB THR A 3 -28.642 -7.684 -47.894 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.663 -7.453 -49.971 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.601 -8.711 -49.895 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.347 -9.722 -48.453 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.580 -10.177 -49.653 1.00 0.00 H new ATOM 35 N THR A 4 -29.756 -11.494 -48.578 1.00 0.00 N ATOM 36 CA THR A 4 -30.326 -12.645 -49.270 1.00 0.00 C ATOM 37 C THR A 4 -29.406 -13.855 -49.144 1.00 0.00 C ATOM 38 O THR A 4 -28.427 -13.827 -48.399 1.00 0.00 O ATOM 39 CB THR A 4 -30.535 -12.313 -50.750 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.464 -10.905 -50.932 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.906 -12.819 -51.200 1.00 0.00 C ATOM 0 H THR A 4 -28.737 -11.481 -48.542 1.00 0.00 H new ATOM 0 HA THR A 4 -31.286 -12.883 -48.811 1.00 0.00 H new ATOM 0 HB THR A 4 -29.760 -12.796 -51.344 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.596 -10.690 -51.879 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.053 -12.582 -52.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.959 -13.899 -51.060 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.684 -12.338 -50.608 1.00 0.00 H new ATOM 49 N THR A 5 -29.728 -14.916 -49.877 1.00 0.00 N ATOM 50 CA THR A 5 -28.924 -16.132 -49.837 1.00 0.00 C ATOM 51 C THR A 5 -28.953 -16.837 -51.188 1.00 0.00 C ATOM 52 O THR A 5 -29.884 -16.661 -51.975 1.00 0.00 O ATOM 53 CB THR A 5 -29.456 -17.074 -48.755 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.858 -17.170 -48.890 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.130 -16.513 -47.371 1.00 0.00 C ATOM 0 H THR A 5 -30.534 -14.959 -50.501 1.00 0.00 H new ATOM 0 HA THR A 5 -27.895 -15.858 -49.605 1.00 0.00 H new ATOM 0 HB THR A 5 -28.993 -18.055 -48.865 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.512 -17.189 -46.605 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.050 -16.415 -47.263 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.596 -15.534 -47.256 1.00 0.00 H new ATOM 62 N PRO A 6 -27.952 -17.628 -51.465 1.00 0.00 N ATOM 63 CA PRO A 6 -27.843 -18.380 -52.745 1.00 0.00 C ATOM 64 C PRO A 6 -29.164 -19.033 -53.139 1.00 0.00 C ATOM 65 O PRO A 6 -29.605 -19.995 -52.508 1.00 0.00 O ATOM 66 CB PRO A 6 -26.767 -19.443 -52.475 1.00 0.00 C ATOM 67 CG PRO A 6 -26.313 -19.257 -51.057 1.00 0.00 C ATOM 68 CD PRO A 6 -26.814 -17.893 -50.589 1.00 0.00 C ATOM 0 HA PRO A 6 -27.588 -17.723 -53.576 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.169 -20.445 -52.623 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.931 -19.330 -53.166 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.708 -20.049 -50.421 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.226 -19.309 -50.993 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.111 -17.913 -49.540 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.045 -17.127 -50.688 1.00 0.00 H new ATOM 76 N LEU A 7 -29.791 -18.506 -54.185 1.00 0.00 N ATOM 77 CA LEU A 7 -31.065 -19.044 -54.651 1.00 0.00 C ATOM 78 C LEU A 7 -30.858 -20.390 -55.338 1.00 0.00 C ATOM 79 O LEU A 7 -29.729 -20.776 -55.642 1.00 0.00 O ATOM 80 CB LEU A 7 -31.718 -18.066 -55.629 1.00 0.00 C ATOM 81 CG LEU A 7 -30.850 -17.939 -56.882 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.530 -18.654 -58.050 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.670 -16.459 -57.227 1.00 0.00 C ATOM 0 H LEU A 7 -29.442 -17.713 -54.723 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.716 -19.185 -53.788 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.715 -18.416 -55.898 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.839 -17.091 -55.158 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.876 -18.392 -56.697 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.911 -18.563 -58.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.661 -19.708 -57.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.504 -18.201 -58.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.052 -16.366 -58.120 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.645 -16.007 -57.412 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.185 -15.948 -56.395 1.00 0.00 H new ATOM 95 N LYS A 8 -31.955 -21.101 -55.578 1.00 0.00 N ATOM 96 CA LYS A 8 -31.882 -22.404 -56.228 1.00 0.00 C ATOM 97 C LYS A 8 -31.704 -22.242 -57.735 1.00 0.00 C ATOM 98 O LYS A 8 -32.607 -21.763 -58.419 1.00 0.00 O ATOM 99 CB LYS A 8 -33.157 -23.201 -55.946 1.00 0.00 C ATOM 100 CG LYS A 8 -32.949 -24.660 -56.357 1.00 0.00 C ATOM 101 CD LYS A 8 -32.797 -25.528 -55.106 1.00 0.00 C ATOM 102 CE LYS A 8 -32.441 -26.958 -55.517 1.00 0.00 C ATOM 103 NZ LYS A 8 -30.976 -27.053 -55.766 1.00 0.00 N ATOM 0 H LYS A 8 -32.898 -20.800 -55.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.022 -22.941 -55.827 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.408 -23.143 -54.887 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.995 -22.773 -56.496 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.795 -25.005 -56.951 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.062 -24.749 -56.984 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.020 -25.120 -54.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.724 -25.523 -54.532 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -32.733 -27.657 -54.733 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.992 -27.238 -56.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -30.734 -28.025 -56.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -30.710 -26.397 -56.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.460 -26.803 -54.899 1.00 0.00 H new HETATM 117 N NH2 A 9 -30.586 -22.614 -58.294 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.818 -19.480 -48.565 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.170 -18.430 -49.437 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.682 -18.490 -49.671 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.085 -17.451 -50.611 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.403 -18.301 -48.335 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.793 -18.539 -48.510 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.842 -19.287 -47.308 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.218 -20.608 -47.667 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.316 -19.181 -47.281 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.747 -20.192 -46.284 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.365 -20.011 -45.019 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.607 -17.758 -51.793 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.782 -18.918 -52.167 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.029 -16.584 -52.669 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.595 -20.954 -48.340 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.975 -19.497 -48.414 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.964 -16.471 -50.356 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.786 -15.997 -52.150 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.163 -15.956 -52.878 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.440 -16.959 -53.607 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.668 -20.063 -46.195 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.025 -18.173 -46.985 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.240 -19.051 -46.321 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.250 -17.282 -47.980 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.947 -19.459 -50.093 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.001 -20.660 -44.381 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.918 -21.207 -46.642 1.00 10.00 H new