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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.0335 USER MOD Single : A 8 LYS NZ :NH3+ -112:sc= -0.697 (180deg=-2.41!) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0925 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.121 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0834 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.632 -8.005 -45.441 1.00 0.00 C HETATM 2 O ACE A 1 -27.637 -7.422 -45.846 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.719 -7.363 -44.402 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.675 -7.996 -43.516 1.00 0.00 H new HETATM 0 H2 ACE A 1 -24.718 -7.250 -44.818 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.111 -6.383 -44.129 1.00 0.00 H new ATOM 7 N PRO A 2 -26.296 -9.189 -45.872 1.00 0.00 N ATOM 8 CA PRO A 2 -27.091 -9.939 -46.883 1.00 0.00 C ATOM 9 C PRO A 2 -28.364 -10.531 -46.285 1.00 0.00 C ATOM 10 O PRO A 2 -28.315 -11.510 -45.540 1.00 0.00 O ATOM 11 CB PRO A 2 -26.147 -11.052 -47.365 1.00 0.00 C ATOM 12 CG PRO A 2 -24.857 -10.889 -46.616 1.00 0.00 C ATOM 13 CD PRO A 2 -25.122 -9.947 -45.445 1.00 0.00 C ATOM 0 HA PRO A 2 -27.426 -9.289 -47.692 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -26.581 -12.034 -47.176 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.981 -10.978 -48.440 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.497 -11.854 -46.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.084 -10.482 -47.268 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.313 -10.497 -44.524 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.270 -9.294 -45.255 1.00 0.00 H new ATOM 21 N THR A 3 -29.502 -9.931 -46.618 1.00 0.00 N ATOM 22 CA THR A 3 -30.783 -10.408 -46.108 1.00 0.00 C ATOM 23 C THR A 3 -31.364 -11.474 -47.031 1.00 0.00 C ATOM 24 O THR A 3 -32.580 -11.653 -47.102 1.00 0.00 O ATOM 25 CB THR A 3 -31.767 -9.241 -45.991 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.994 -8.685 -47.278 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.184 -8.171 -45.066 1.00 0.00 C ATOM 0 H THR A 3 -29.564 -9.120 -47.234 1.00 0.00 H new ATOM 0 HA THR A 3 -30.620 -10.846 -45.123 1.00 0.00 H new ATOM 0 HB THR A 3 -32.710 -9.600 -45.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.625 -7.939 -47.205 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.885 -7.340 -44.983 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.010 -8.599 -44.079 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.241 -7.810 -45.476 1.00 0.00 H new ATOM 35 N THR A 4 -30.488 -12.181 -47.736 1.00 0.00 N ATOM 36 CA THR A 4 -30.926 -13.229 -48.653 1.00 0.00 C ATOM 37 C THR A 4 -29.863 -14.316 -48.771 1.00 0.00 C ATOM 38 O THR A 4 -28.838 -14.274 -48.090 1.00 0.00 O ATOM 39 CB THR A 4 -31.204 -12.631 -50.033 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.037 -11.221 -49.980 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.637 -12.961 -50.456 1.00 0.00 C ATOM 0 H THR A 4 -29.477 -12.050 -47.692 1.00 0.00 H new ATOM 0 HA THR A 4 -31.840 -13.673 -48.259 1.00 0.00 H new ATOM 0 HB THR A 4 -30.508 -13.053 -50.758 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.213 -10.837 -50.864 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.833 -12.534 -51.440 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.764 -14.043 -50.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.336 -12.541 -49.732 1.00 0.00 H new ATOM 49 N THR A 5 -30.113 -15.289 -49.643 1.00 0.00 N ATOM 50 CA THR A 5 -29.170 -16.383 -49.841 1.00 0.00 C ATOM 51 C THR A 5 -29.212 -16.873 -51.285 1.00 0.00 C ATOM 52 O THR A 5 -30.213 -16.701 -51.981 1.00 0.00 O ATOM 53 CB THR A 5 -29.505 -17.542 -48.899 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.878 -17.839 -49.021 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.215 -17.133 -47.453 1.00 0.00 C ATOM 0 H THR A 5 -30.953 -15.342 -50.219 1.00 0.00 H new ATOM 0 HA THR A 5 -28.168 -16.015 -49.622 1.00 0.00 H new ATOM 0 HB THR A 5 -28.901 -18.411 -49.158 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.455 -17.961 -46.786 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.160 -16.879 -47.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.823 -16.268 -47.191 1.00 0.00 H new ATOM 62 N PRO A 6 -28.148 -17.474 -51.739 1.00 0.00 N ATOM 63 CA PRO A 6 -28.043 -18.001 -53.126 1.00 0.00 C ATOM 64 C PRO A 6 -29.299 -18.758 -53.548 1.00 0.00 C ATOM 65 O PRO A 6 -29.649 -19.778 -52.954 1.00 0.00 O ATOM 66 CB PRO A 6 -26.827 -18.941 -53.090 1.00 0.00 C ATOM 67 CG PRO A 6 -26.293 -18.914 -51.687 1.00 0.00 C ATOM 68 CD PRO A 6 -26.924 -17.719 -50.977 1.00 0.00 C ATOM 0 HA PRO A 6 -27.933 -17.196 -53.852 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.114 -19.954 -53.374 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.066 -18.614 -53.799 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.536 -19.841 -51.167 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.207 -18.827 -51.692 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.140 -17.942 -49.932 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.264 -16.852 -50.988 1.00 0.00 H new ATOM 76 N LEU A 7 -29.972 -18.253 -54.576 1.00 0.00 N ATOM 77 CA LEU A 7 -31.188 -18.890 -55.068 1.00 0.00 C ATOM 78 C LEU A 7 -30.856 -20.180 -55.810 1.00 0.00 C ATOM 79 O LEU A 7 -29.688 -20.533 -55.969 1.00 0.00 O ATOM 80 CB LEU A 7 -31.934 -17.938 -56.004 1.00 0.00 C ATOM 81 CG LEU A 7 -30.926 -17.096 -56.786 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.329 -16.029 -55.867 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.807 -17.999 -57.311 1.00 0.00 C ATOM 0 H LEU A 7 -29.699 -17.410 -55.082 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.821 -19.129 -54.213 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.561 -18.505 -56.692 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.596 -17.291 -55.429 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.429 -16.613 -57.624 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.610 -15.429 -56.425 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.125 -15.386 -55.491 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.826 -16.511 -55.029 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.087 -17.400 -57.869 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.305 -18.481 -56.472 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.231 -18.760 -57.966 1.00 0.00 H new ATOM 95 N LYS A 8 -31.892 -20.879 -56.264 1.00 0.00 N ATOM 96 CA LYS A 8 -31.698 -22.130 -56.990 1.00 0.00 C ATOM 97 C LYS A 8 -32.949 -22.487 -57.784 1.00 0.00 C ATOM 98 O LYS A 8 -34.064 -22.379 -57.272 1.00 0.00 O ATOM 99 CB LYS A 8 -31.375 -23.258 -56.008 1.00 0.00 C ATOM 100 CG LYS A 8 -30.285 -24.153 -56.601 1.00 0.00 C ATOM 101 CD LYS A 8 -30.234 -25.474 -55.830 1.00 0.00 C ATOM 102 CE LYS A 8 -29.954 -25.192 -54.352 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.243 -25.026 -53.625 1.00 0.00 N ATOM 0 H LYS A 8 -32.867 -20.604 -56.144 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.866 -22.002 -57.683 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.042 -22.843 -55.057 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.271 -23.844 -55.803 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.489 -24.342 -57.655 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.319 -23.651 -56.548 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -31.179 -26.006 -55.937 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.457 -26.118 -56.242 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -29.382 -26.011 -53.917 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.349 -24.291 -54.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.343 -24.038 -53.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.032 -25.273 -54.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.256 -25.651 -52.794 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.832 -22.918 -59.011 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.478 -20.143 -49.018 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.021 -19.051 -49.729 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.513 -19.314 -49.949 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.106 -18.220 -50.709 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.213 -19.451 -48.594 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.545 -19.899 -48.796 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.462 -20.463 -47.726 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.631 -21.765 -48.266 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.972 -20.113 -47.699 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.215 -21.152 -46.870 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.083 -21.695 -45.885 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.774 -18.450 -51.835 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.934 -19.579 -52.301 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.326 -17.224 -52.554 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.994 -21.901 -48.998 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.563 -20.879 -48.806 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -33.007 -17.263 -50.371 1.00 10.00 H new HETATM 0 H8B A2G A 10 -35.018 -16.698 -51.897 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.505 -16.559 -52.823 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.850 -17.537 -53.457 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.349 -20.692 -46.394 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.836 -19.124 -47.261 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.859 -20.433 -46.711 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.224 -18.483 -48.092 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.636 -20.239 -50.513 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.599 -22.362 -45.355 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.839 -21.945 -47.516 1.00 10.00 H new