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 79:sc= 0.293 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.61 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0744 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0783 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.904 -8.960 -46.436 1.00 0.00 C HETATM 2 O ACE A 1 -26.740 -9.274 -47.283 1.00 0.00 O HETATM 3 CH3 ACE A 1 -24.660 -8.164 -46.819 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.647 -7.223 -46.269 1.00 0.00 H new HETATM 0 H2 ACE A 1 -23.769 -8.741 -46.573 1.00 0.00 H new HETATM 0 H3 ACE A 1 -24.675 -7.958 -47.889 1.00 0.00 H new ATOM 7 N PRO A 2 -26.035 -9.285 -45.179 1.00 0.00 N ATOM 8 CA PRO A 2 -27.193 -10.060 -44.658 1.00 0.00 C ATOM 9 C PRO A 2 -28.519 -9.552 -45.218 1.00 0.00 C ATOM 10 O PRO A 2 -29.042 -8.531 -44.769 1.00 0.00 O ATOM 11 CB PRO A 2 -27.134 -9.863 -43.135 1.00 0.00 C ATOM 12 CG PRO A 2 -25.950 -8.985 -42.852 1.00 0.00 C ATOM 13 CD PRO A 2 -25.091 -8.951 -44.113 1.00 0.00 C ATOM 0 HA PRO A 2 -27.138 -11.109 -44.950 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.052 -9.402 -42.770 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.034 -10.821 -42.626 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.274 -7.980 -42.582 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.378 -9.373 -42.009 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.643 -7.969 -44.267 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -24.273 -9.670 -44.061 1.00 0.00 H new ATOM 21 N THR A 3 -29.056 -10.270 -46.199 1.00 0.00 N ATOM 22 CA THR A 3 -30.320 -9.881 -46.813 1.00 0.00 C ATOM 23 C THR A 3 -31.058 -11.107 -47.342 1.00 0.00 C ATOM 24 O THR A 3 -32.268 -11.243 -47.156 1.00 0.00 O ATOM 25 CB THR A 3 -30.066 -8.902 -47.960 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.304 -7.802 -47.481 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.401 -8.398 -48.511 1.00 0.00 C ATOM 0 H THR A 3 -28.639 -11.118 -46.583 1.00 0.00 H new ATOM 0 HA THR A 3 -30.936 -9.398 -46.055 1.00 0.00 H new ATOM 0 HB THR A 3 -29.517 -9.408 -48.754 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.361 -8.061 -47.415 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.217 -7.701 -49.328 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.985 -9.242 -48.879 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.954 -7.892 -47.719 1.00 0.00 H new ATOM 35 N THR A 4 -30.322 -11.995 -48.000 1.00 0.00 N ATOM 36 CA THR A 4 -30.918 -13.207 -48.553 1.00 0.00 C ATOM 37 C THR A 4 -29.885 -14.327 -48.622 1.00 0.00 C ATOM 38 O THR A 4 -28.942 -14.366 -47.832 1.00 0.00 O ATOM 39 CB THR A 4 -31.465 -12.928 -49.954 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.250 -14.032 -50.382 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.305 -12.717 -50.927 1.00 0.00 C ATOM 0 H THR A 4 -29.320 -11.901 -48.163 1.00 0.00 H new ATOM 0 HA THR A 4 -31.734 -13.519 -47.901 1.00 0.00 H new ATOM 0 HB THR A 4 -32.082 -12.030 -49.930 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.603 -13.854 -51.279 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.698 -12.518 -51.924 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.704 -11.869 -50.598 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.685 -13.613 -50.953 1.00 0.00 H new ATOM 49 N THR A 5 -30.070 -15.237 -49.573 1.00 0.00 N ATOM 50 CA THR A 5 -29.150 -16.357 -49.734 1.00 0.00 C ATOM 51 C THR A 5 -29.109 -16.812 -51.189 1.00 0.00 C ATOM 52 O THR A 5 -30.044 -16.573 -51.954 1.00 0.00 O ATOM 53 CB THR A 5 -29.586 -17.524 -48.844 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.964 -17.753 -49.045 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.354 -17.171 -47.375 1.00 0.00 C ATOM 0 H THR A 5 -30.842 -15.222 -50.239 1.00 0.00 H new ATOM 0 HA THR A 5 -28.153 -16.029 -49.440 1.00 0.00 H new ATOM 0 HB THR A 5 -29.008 -18.413 -49.098 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.666 -18.005 -46.747 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.295 -16.970 -47.212 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.935 -16.286 -47.117 1.00 0.00 H new ATOM 62 N PRO A 6 -28.045 -17.462 -51.578 1.00 0.00 N ATOM 63 CA PRO A 6 -27.864 -17.964 -52.966 1.00 0.00 C ATOM 64 C PRO A 6 -29.126 -18.639 -53.499 1.00 0.00 C ATOM 65 O PRO A 6 -29.576 -19.648 -52.958 1.00 0.00 O ATOM 66 CB PRO A 6 -26.708 -18.972 -52.862 1.00 0.00 C ATOM 67 CG PRO A 6 -26.283 -19.005 -51.422 1.00 0.00 C ATOM 68 CD PRO A 6 -26.897 -17.788 -50.734 1.00 0.00 C ATOM 0 HA PRO A 6 -27.655 -17.152 -53.662 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.027 -19.960 -53.193 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.878 -18.674 -53.502 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.619 -19.925 -50.944 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.196 -18.983 -51.342 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.202 -18.016 -49.712 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.191 -16.959 -50.679 1.00 0.00 H new ATOM 76 N LEU A 7 -29.689 -18.074 -54.562 1.00 0.00 N ATOM 77 CA LEU A 7 -30.898 -18.629 -55.158 1.00 0.00 C ATOM 78 C LEU A 7 -30.586 -19.928 -55.893 1.00 0.00 C ATOM 79 O LEU A 7 -29.557 -20.044 -56.559 1.00 0.00 O ATOM 80 CB LEU A 7 -31.508 -17.623 -56.135 1.00 0.00 C ATOM 81 CG LEU A 7 -32.700 -18.261 -56.850 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.853 -17.258 -56.918 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.288 -18.661 -58.268 1.00 0.00 C ATOM 0 H LEU A 7 -29.331 -17.239 -55.025 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.610 -18.838 -54.360 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.828 -16.729 -55.600 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.760 -17.308 -56.863 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.022 -19.146 -56.301 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.702 -17.714 -57.428 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.147 -16.972 -55.908 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.533 -16.372 -57.467 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.137 -19.116 -58.779 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.966 -17.776 -58.817 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.467 -19.377 -58.220 1.00 0.00 H new ATOM 95 N LYS A 8 -31.480 -20.904 -55.767 1.00 0.00 N ATOM 96 CA LYS A 8 -31.289 -22.192 -56.425 1.00 0.00 C ATOM 97 C LYS A 8 -32.610 -22.947 -56.518 1.00 0.00 C ATOM 98 O LYS A 8 -33.452 -22.840 -55.625 1.00 0.00 O ATOM 99 CB LYS A 8 -30.274 -23.030 -55.645 1.00 0.00 C ATOM 100 CG LYS A 8 -30.099 -24.387 -56.330 1.00 0.00 C ATOM 101 CD LYS A 8 -30.806 -25.467 -55.509 1.00 0.00 C ATOM 102 CE LYS A 8 -30.891 -26.757 -56.328 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.548 -27.819 -55.514 1.00 0.00 N ATOM 0 H LYS A 8 -32.337 -20.829 -55.220 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.915 -22.013 -57.433 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -29.318 -22.509 -55.596 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.614 -23.170 -54.619 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.511 -24.353 -57.338 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.039 -24.624 -56.427 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.263 -25.648 -54.581 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.806 -25.133 -55.233 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.457 -26.583 -57.243 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -29.893 -27.078 -56.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.606 -28.696 -56.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -30.991 -27.991 -54.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.506 -27.512 -55.251 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.844 -23.707 -57.552 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.732 -20.073 -49.126 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.114 -18.914 -49.831 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.591 -19.049 -50.208 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.018 -17.892 -50.985 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.426 -19.162 -48.931 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.770 -19.473 -49.270 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.855 -20.272 -48.044 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.078 -21.531 -48.660 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.352 -20.052 -47.859 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.768 -21.180 -47.007 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.352 -21.148 -45.713 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.551 -18.035 -52.194 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.717 -19.132 -52.727 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.034 -16.757 -52.872 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.368 -21.707 -49.312 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.884 -20.446 -49.297 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.906 -16.957 -50.594 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.803 -16.288 -52.258 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.196 -16.070 -52.992 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.448 -16.999 -53.851 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.686 -21.071 -46.932 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.180 -19.095 -47.366 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.348 -20.252 -47.072 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.396 -18.215 -48.393 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.731 -19.944 -50.815 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.979 -21.872 -45.168 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.959 -22.143 -47.480 1.00 10.00 H new