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=-0.00551 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0676 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00153 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.351 -9.119 -45.864 1.00 0.00 C HETATM 2 O ACE A 1 -28.093 -9.665 -45.048 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.874 -8.902 -45.557 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.268 -9.421 -46.300 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.649 -7.836 -45.586 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.647 -9.294 -44.566 1.00 0.00 H new ATOM 7 N PRO A 2 -27.783 -8.702 -47.022 1.00 0.00 N ATOM 8 CA PRO A 2 -29.198 -8.844 -47.460 1.00 0.00 C ATOM 9 C PRO A 2 -29.754 -10.232 -47.151 1.00 0.00 C ATOM 10 O PRO A 2 -29.023 -11.123 -46.721 1.00 0.00 O ATOM 11 CB PRO A 2 -29.158 -8.598 -48.977 1.00 0.00 C ATOM 12 CG PRO A 2 -27.726 -8.331 -49.340 1.00 0.00 C ATOM 13 CD PRO A 2 -26.969 -8.047 -48.045 1.00 0.00 C ATOM 0 HA PRO A 2 -29.852 -8.146 -46.937 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.538 -9.464 -49.518 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.789 -7.751 -49.247 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.295 -9.189 -49.856 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.655 -7.482 -50.020 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.958 -8.453 -48.074 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.877 -6.977 -47.860 1.00 0.00 H new ATOM 21 N THR A 3 -31.052 -10.406 -47.375 1.00 0.00 N ATOM 22 CA THR A 3 -31.696 -11.689 -47.118 1.00 0.00 C ATOM 23 C THR A 3 -31.616 -12.586 -48.349 1.00 0.00 C ATOM 24 O THR A 3 -32.628 -12.868 -48.991 1.00 0.00 O ATOM 25 CB THR A 3 -33.163 -11.472 -46.737 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.251 -10.423 -45.782 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.734 -12.758 -46.141 1.00 0.00 C ATOM 0 H THR A 3 -31.675 -9.681 -47.731 1.00 0.00 H new ATOM 0 HA THR A 3 -31.175 -12.176 -46.293 1.00 0.00 H new ATOM 0 HB THR A 3 -33.734 -11.204 -47.626 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.189 -10.281 -45.538 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.778 -12.601 -45.870 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.666 -13.561 -46.875 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.166 -13.030 -45.252 1.00 0.00 H new ATOM 35 N THR A 4 -30.407 -13.032 -48.673 1.00 0.00 N ATOM 36 CA THR A 4 -30.206 -13.896 -49.830 1.00 0.00 C ATOM 37 C THR A 4 -29.010 -14.818 -49.609 1.00 0.00 C ATOM 38 O THR A 4 -28.082 -14.481 -48.875 1.00 0.00 O ATOM 39 CB THR A 4 -29.974 -13.047 -51.082 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.648 -11.719 -50.699 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.243 -13.037 -51.936 1.00 0.00 C ATOM 0 H THR A 4 -29.557 -12.811 -48.155 1.00 0.00 H new ATOM 0 HA THR A 4 -31.100 -14.505 -49.965 1.00 0.00 H new ATOM 0 HB THR A 4 -29.153 -13.470 -51.661 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.498 -11.175 -51.500 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.077 -12.432 -52.827 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.491 -14.057 -52.230 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.066 -12.615 -51.359 1.00 0.00 H new ATOM 49 N THR A 5 -29.041 -15.981 -50.251 1.00 0.00 N ATOM 50 CA THR A 5 -27.954 -16.944 -50.117 1.00 0.00 C ATOM 51 C THR A 5 -27.800 -17.760 -51.397 1.00 0.00 C ATOM 52 O THR A 5 -28.731 -17.866 -52.195 1.00 0.00 O ATOM 53 CB THR A 5 -28.230 -17.884 -48.941 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.626 -17.995 -48.772 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.622 -17.307 -47.662 1.00 0.00 C ATOM 0 H THR A 5 -29.800 -16.278 -50.864 1.00 0.00 H new ATOM 0 HA THR A 5 -27.029 -16.396 -49.935 1.00 0.00 H new ATOM 0 HB THR A 5 -27.789 -18.861 -49.142 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.822 -17.980 -46.828 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.545 -17.196 -47.789 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.065 -16.333 -47.456 1.00 0.00 H new ATOM 62 N PRO A 6 -26.645 -18.330 -51.600 1.00 0.00 N ATOM 63 CA PRO A 6 -26.344 -19.148 -52.807 1.00 0.00 C ATOM 64 C PRO A 6 -27.481 -20.111 -53.141 1.00 0.00 C ATOM 65 O PRO A 6 -27.366 -21.319 -52.935 1.00 0.00 O ATOM 66 CB PRO A 6 -25.068 -19.920 -52.440 1.00 0.00 C ATOM 67 CG PRO A 6 -24.695 -19.514 -51.044 1.00 0.00 C ATOM 68 CD PRO A 6 -25.494 -18.258 -50.702 1.00 0.00 C ATOM 0 HA PRO A 6 -26.220 -18.525 -53.693 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.238 -20.995 -52.496 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.263 -19.688 -53.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.919 -20.315 -50.339 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.625 -19.318 -50.975 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.801 -18.250 -49.656 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.910 -17.353 -50.870 1.00 0.00 H new ATOM 76 N LEU A 7 -28.578 -19.567 -53.658 1.00 0.00 N ATOM 77 CA LEU A 7 -29.727 -20.388 -54.023 1.00 0.00 C ATOM 78 C LEU A 7 -30.720 -19.582 -54.855 1.00 0.00 C ATOM 79 O LEU A 7 -30.328 -18.824 -55.743 1.00 0.00 O ATOM 80 CB LEU A 7 -30.419 -20.906 -52.761 1.00 0.00 C ATOM 81 CG LEU A 7 -31.231 -22.157 -53.101 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.340 -23.395 -52.972 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.411 -22.278 -52.133 1.00 0.00 C ATOM 0 H LEU A 7 -28.696 -18.569 -53.833 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.374 -21.231 -54.617 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.678 -21.137 -51.996 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.072 -20.136 -52.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.603 -22.081 -54.123 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.919 -24.286 -53.214 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.498 -23.311 -53.659 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.968 -23.471 -51.950 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.990 -23.169 -52.375 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.038 -22.354 -51.112 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.047 -21.397 -52.222 1.00 0.00 H new ATOM 95 N LYS A 8 -32.004 -19.751 -54.562 1.00 0.00 N ATOM 96 CA LYS A 8 -33.045 -19.034 -55.292 1.00 0.00 C ATOM 97 C LYS A 8 -34.349 -19.031 -54.500 1.00 0.00 C ATOM 98 O LYS A 8 -34.524 -19.838 -53.587 1.00 0.00 O ATOM 99 CB LYS A 8 -33.274 -19.690 -56.654 1.00 0.00 C ATOM 100 CG LYS A 8 -33.439 -18.606 -57.721 1.00 0.00 C ATOM 101 CD LYS A 8 -33.964 -19.237 -59.013 1.00 0.00 C ATOM 102 CE LYS A 8 -32.992 -20.318 -59.486 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.113 -20.484 -60.961 1.00 0.00 N ATOM 0 H LYS A 8 -32.348 -20.373 -53.830 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.718 -18.004 -55.436 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.433 -20.337 -56.904 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.162 -20.321 -56.621 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.130 -17.839 -57.371 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.484 -18.114 -57.906 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -34.950 -19.669 -58.844 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.078 -18.474 -59.783 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.970 -20.044 -59.223 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.208 -21.261 -58.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.452 -21.219 -61.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.086 -20.764 -61.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.886 -19.585 -61.431 1.00 0.00 H new HETATM 117 N NH2 A 9 -35.279 -18.164 -54.796 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.667 -20.326 -48.661 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.059 -19.186 -49.392 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.587 -19.163 -49.458 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.038 -18.023 -50.250 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.149 -19.072 -48.038 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.559 -19.236 -48.076 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.530 -20.171 -47.173 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.009 -21.437 -47.604 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.007 -20.130 -47.307 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.385 -21.253 -46.477 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.763 -21.101 -45.117 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.781 -18.195 -51.338 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.132 -19.304 -51.742 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.197 -16.927 -52.076 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.396 -21.808 -48.273 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.778 -20.191 -48.047 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.779 -17.079 -49.964 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.782 -16.293 -51.409 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.308 -16.387 -52.402 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.799 -17.193 -52.945 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.299 -21.229 -46.569 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.635 -19.168 -46.954 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.807 -20.012 -46.131 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.908 -18.097 -47.613 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.944 -20.077 -49.933 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.366 -21.822 -44.585 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.715 -22.222 -46.851 1.00 10.00 H new