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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.902 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.218 (180deg=-0.929) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0932 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.111 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00819 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.934 -53.385 66.911 1.00 0.00 C HETATM 2 O ACE A 1 -107.734 -52.613 67.441 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.753 -53.946 67.696 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.818 -55.034 67.724 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.822 -53.650 67.213 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.774 -53.555 68.713 1.00 0.00 H new ATOM 7 N PRO A 2 -107.050 -53.760 65.667 1.00 0.00 N ATOM 8 CA PRO A 2 -108.151 -53.296 64.781 1.00 0.00 C ATOM 9 C PRO A 2 -109.473 -53.990 65.099 1.00 0.00 C ATOM 10 O PRO A 2 -110.317 -54.173 64.222 1.00 0.00 O ATOM 11 CB PRO A 2 -107.677 -53.650 63.362 1.00 0.00 C ATOM 12 CG PRO A 2 -106.330 -54.296 63.498 1.00 0.00 C ATOM 13 CD PRO A 2 -106.145 -54.669 64.968 1.00 0.00 C ATOM 0 HA PRO A 2 -108.346 -52.231 64.908 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.382 -54.326 62.877 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.615 -52.756 62.742 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.264 -55.182 62.867 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.544 -53.615 63.174 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.402 -55.712 65.153 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.112 -54.533 65.290 1.00 0.00 H new ATOM 21 N THR A 3 -109.646 -54.374 66.360 1.00 0.00 N ATOM 22 CA THR A 3 -110.868 -55.048 66.782 1.00 0.00 C ATOM 23 C THR A 3 -111.135 -54.794 68.262 1.00 0.00 C ATOM 24 O THR A 3 -111.577 -55.688 68.985 1.00 0.00 O ATOM 25 CB THR A 3 -110.748 -56.553 66.533 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.576 -57.044 67.170 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.665 -56.819 65.030 1.00 0.00 C ATOM 0 H THR A 3 -108.961 -54.231 67.102 1.00 0.00 H new ATOM 0 HA THR A 3 -111.700 -54.650 66.201 1.00 0.00 H new ATOM 0 HB THR A 3 -111.623 -57.060 66.940 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.498 -58.008 67.013 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.580 -57.891 64.854 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.565 -56.442 64.544 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.791 -56.313 64.619 1.00 0.00 H new ATOM 35 N THR A 4 -110.866 -53.571 68.706 1.00 0.00 N ATOM 36 CA THR A 4 -111.072 -53.213 70.104 1.00 0.00 C ATOM 37 C THR A 4 -112.437 -52.558 70.295 1.00 0.00 C ATOM 38 O THR A 4 -112.949 -51.897 69.392 1.00 0.00 O ATOM 39 CB THR A 4 -109.974 -52.253 70.566 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.575 -51.463 69.467 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.767 -53.048 71.067 1.00 0.00 C ATOM 0 H THR A 4 -110.507 -52.815 68.122 1.00 0.00 H new ATOM 0 HA THR A 4 -111.032 -54.124 70.701 1.00 0.00 H new ATOM 0 HB THR A 4 -110.353 -51.625 71.372 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.988 -52.359 71.395 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.069 -53.679 71.903 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.383 -53.673 70.261 1.00 0.00 H new ATOM 48 N THR A 5 -113.019 -52.747 71.474 1.00 0.00 N ATOM 49 CA THR A 5 -114.325 -52.169 71.772 1.00 0.00 C ATOM 50 C THR A 5 -114.174 -50.740 72.282 1.00 0.00 C ATOM 51 O THR A 5 -113.139 -50.373 72.839 1.00 0.00 O ATOM 52 CB THR A 5 -115.044 -53.016 72.824 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.305 -53.427 72.317 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.246 -52.190 74.095 1.00 0.00 C ATOM 0 H THR A 5 -112.611 -53.292 72.234 1.00 0.00 H new ATOM 0 HA THR A 5 -114.913 -52.155 70.854 1.00 0.00 H new ATOM 0 HB THR A 5 -114.443 -53.895 73.057 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.766 -53.971 72.989 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.758 -52.794 74.844 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.277 -51.876 74.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.847 -51.310 73.865 1.00 0.00 H new ATOM 62 N PRO A 6 -115.186 -49.936 72.101 1.00 0.00 N ATOM 63 CA PRO A 6 -115.181 -48.514 72.539 1.00 0.00 C ATOM 64 C PRO A 6 -114.618 -48.353 73.948 1.00 0.00 C ATOM 65 O PRO A 6 -114.427 -49.333 74.667 1.00 0.00 O ATOM 66 CB PRO A 6 -116.658 -48.092 72.490 1.00 0.00 C ATOM 67 CG PRO A 6 -117.441 -49.288 72.031 1.00 0.00 C ATOM 68 CD PRO A 6 -116.448 -50.295 71.456 1.00 0.00 C ATOM 0 HA PRO A 6 -114.545 -47.900 71.901 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.998 -47.762 73.472 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.797 -47.254 71.807 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -117.993 -49.726 72.862 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.174 -49.000 71.278 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.738 -51.320 71.685 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.381 -50.217 70.371 1.00 0.00 H new ATOM 76 N LEU A 7 -114.354 -47.109 74.335 1.00 0.00 N ATOM 77 CA LEU A 7 -113.812 -46.830 75.660 1.00 0.00 C ATOM 78 C LEU A 7 -113.973 -45.353 76.005 1.00 0.00 C ATOM 79 O LEU A 7 -113.370 -44.488 75.368 1.00 0.00 O ATOM 80 CB LEU A 7 -112.331 -47.210 75.711 1.00 0.00 C ATOM 81 CG LEU A 7 -111.647 -46.452 76.848 1.00 0.00 C ATOM 82 CD1 LEU A 7 -112.354 -46.763 78.168 1.00 0.00 C ATOM 83 CD2 LEU A 7 -110.182 -46.885 76.941 1.00 0.00 C ATOM 0 H LEU A 7 -114.505 -46.284 73.755 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.363 -47.424 76.389 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.226 -48.284 75.861 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.851 -46.973 74.762 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.699 -45.381 76.652 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -111.866 -46.222 78.979 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -113.398 -46.455 78.103 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -112.303 -47.834 78.364 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -109.694 -46.345 77.752 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.131 -47.956 77.136 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -109.677 -46.663 76.001 1.00 0.00 H new ATOM 95 N LYS A 8 -114.788 -45.072 77.016 1.00 0.00 N ATOM 96 CA LYS A 8 -115.019 -43.694 77.437 1.00 0.00 C ATOM 97 C LYS A 8 -113.915 -43.229 78.380 1.00 0.00 C ATOM 98 O LYS A 8 -113.018 -42.492 77.972 1.00 0.00 O ATOM 99 CB LYS A 8 -116.374 -43.585 78.140 1.00 0.00 C ATOM 100 CG LYS A 8 -116.770 -42.112 78.256 1.00 0.00 C ATOM 101 CD LYS A 8 -118.151 -42.004 78.906 1.00 0.00 C ATOM 102 CE LYS A 8 -118.703 -40.592 78.702 1.00 0.00 C ATOM 103 NZ LYS A 8 -117.576 -39.618 78.658 1.00 0.00 N ATOM 0 H LYS A 8 -115.296 -45.773 77.555 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.016 -43.057 76.552 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -117.132 -44.133 77.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -116.320 -44.037 79.130 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.033 -41.572 78.851 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -116.784 -41.649 77.269 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -118.829 -42.737 78.469 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -118.082 -42.229 79.970 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -119.275 -40.544 77.775 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -119.386 -40.337 79.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -117.944 -38.655 78.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -116.897 -39.838 79.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -117.099 -39.681 77.736 1.00 0.00 H new HETATM 117 N NH2 A 9 -113.926 -43.619 79.626 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.571 -49.377 70.514 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.206 -50.206 69.568 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.127 -49.520 68.202 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.819 -50.319 67.199 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.658 -49.344 67.814 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.570 -48.547 66.643 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.907 -48.656 68.956 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.350 -47.312 69.071 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.182 -49.398 70.266 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.466 -48.691 71.419 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.075 -48.631 71.146 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.849 -49.827 66.518 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.280 -48.686 66.687 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.480 -50.755 65.485 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.140 -47.276 69.649 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.484 -47.604 66.895 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.507 -51.273 67.016 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.733 -51.032 64.741 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.849 -51.653 65.980 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.309 -50.244 64.995 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.642 -49.225 72.353 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.823 -50.424 70.188 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.837 -48.669 68.748 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.214 -50.321 67.623 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.608 -48.543 68.257 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.616 -48.177 71.883 1.00 0.00 H new HETATM 0 H14 A2G A 10 -107.866 -47.685 71.547 1.00 0.00 H new