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= -0.354 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 8 LYS NZ :NH3+ -111:sc= -1.35 (180deg=-3.53!) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.072 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0974 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0217 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.043 -52.914 66.191 1.00 0.00 C HETATM 2 O ACE A 1 -107.945 -52.154 66.543 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.621 -52.738 66.713 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.315 -53.638 67.246 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.945 -52.564 65.876 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.585 -51.885 67.391 1.00 0.00 H new ATOM 7 N PRO A 2 -107.252 -53.899 65.361 1.00 0.00 N ATOM 8 CA PRO A 2 -108.584 -54.195 64.771 1.00 0.00 C ATOM 9 C PRO A 2 -109.519 -54.864 65.775 1.00 0.00 C ATOM 10 O PRO A 2 -110.419 -55.614 65.398 1.00 0.00 O ATOM 11 CB PRO A 2 -108.284 -55.139 63.595 1.00 0.00 C ATOM 12 CG PRO A 2 -106.797 -55.338 63.562 1.00 0.00 C ATOM 13 CD PRO A 2 -106.236 -54.842 64.894 1.00 0.00 C ATOM 0 HA PRO A 2 -109.095 -53.284 64.461 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.798 -56.092 63.724 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.637 -54.711 62.657 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.555 -56.390 63.412 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.355 -54.788 62.731 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.093 -55.661 65.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.267 -54.358 64.767 1.00 0.00 H new ATOM 21 N THR A 3 -109.299 -54.585 67.057 1.00 0.00 N ATOM 22 CA THR A 3 -110.128 -55.165 68.108 1.00 0.00 C ATOM 23 C THR A 3 -110.150 -54.258 69.334 1.00 0.00 C ATOM 24 O THR A 3 -110.089 -54.730 70.469 1.00 0.00 O ATOM 25 CB THR A 3 -109.587 -56.542 68.499 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.875 -57.098 67.402 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.750 -57.461 68.873 1.00 0.00 C ATOM 0 H THR A 3 -108.560 -53.966 67.391 1.00 0.00 H new ATOM 0 HA THR A 3 -111.144 -55.269 67.728 1.00 0.00 H new ATOM 0 HB THR A 3 -108.918 -56.441 69.353 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.526 -57.979 67.651 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.364 -58.442 69.151 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.295 -57.034 69.714 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.421 -57.564 68.020 1.00 0.00 H new ATOM 35 N THR A 4 -110.240 -52.953 69.097 1.00 0.00 N ATOM 36 CA THR A 4 -110.260 -51.987 70.190 1.00 0.00 C ATOM 37 C THR A 4 -111.695 -51.624 70.557 1.00 0.00 C ATOM 38 O THR A 4 -112.597 -51.696 69.723 1.00 0.00 O ATOM 39 CB THR A 4 -109.499 -50.723 69.785 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.662 -50.524 68.397 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.010 -50.894 70.087 1.00 0.00 C ATOM 0 H THR A 4 -110.300 -52.542 68.165 1.00 0.00 H new ATOM 0 HA THR A 4 -109.778 -52.438 71.057 1.00 0.00 H new ATOM 0 HB THR A 4 -109.885 -49.870 70.343 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.474 -49.991 69.796 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.873 -51.070 71.154 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.620 -51.744 69.526 1.00 0.00 H new ATOM 48 N THR A 5 -111.899 -51.235 71.811 1.00 0.00 N ATOM 49 CA THR A 5 -113.230 -50.863 72.278 1.00 0.00 C ATOM 50 C THR A 5 -113.134 -49.898 73.456 1.00 0.00 C ATOM 51 O THR A 5 -113.504 -50.235 74.581 1.00 0.00 O ATOM 52 CB THR A 5 -114.003 -52.113 72.702 1.00 0.00 C ATOM 53 OG1 THR A 5 -113.901 -53.099 71.683 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.473 -51.756 72.926 1.00 0.00 C ATOM 0 H THR A 5 -111.166 -51.169 72.518 1.00 0.00 H new ATOM 0 HA THR A 5 -113.757 -50.370 71.461 1.00 0.00 H new ATOM 0 HB THR A 5 -113.583 -52.503 73.629 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.394 -53.901 71.954 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.022 -52.648 73.228 1.00 0.00 H new ATOM 0 HG22 THR A 5 -115.549 -51.001 73.708 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.897 -51.364 72.001 1.00 0.00 H new ATOM 62 N PRO A 6 -112.646 -48.712 73.212 1.00 0.00 N ATOM 63 CA PRO A 6 -112.483 -47.671 74.261 1.00 0.00 C ATOM 64 C PRO A 6 -113.712 -47.568 75.160 1.00 0.00 C ATOM 65 O PRO A 6 -114.732 -46.999 74.770 1.00 0.00 O ATOM 66 CB PRO A 6 -112.269 -46.366 73.478 1.00 0.00 C ATOM 67 CG PRO A 6 -112.323 -46.716 72.020 1.00 0.00 C ATOM 68 CD PRO A 6 -112.196 -48.233 71.906 1.00 0.00 C ATOM 0 HA PRO A 6 -111.654 -47.902 74.930 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -113.038 -45.636 73.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -111.309 -45.917 73.732 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -113.260 -46.376 71.579 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -111.517 -46.222 71.477 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -112.813 -48.628 71.099 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -111.169 -48.535 71.699 1.00 0.00 H new ATOM 76 N LEU A 7 -113.608 -48.121 76.364 1.00 0.00 N ATOM 77 CA LEU A 7 -114.718 -48.085 77.309 1.00 0.00 C ATOM 78 C LEU A 7 -114.841 -46.700 77.937 1.00 0.00 C ATOM 79 O LEU A 7 -113.990 -46.287 78.725 1.00 0.00 O ATOM 80 CB LEU A 7 -114.503 -49.129 78.407 1.00 0.00 C ATOM 81 CG LEU A 7 -115.400 -48.805 79.603 1.00 0.00 C ATOM 82 CD1 LEU A 7 -116.853 -48.695 79.136 1.00 0.00 C ATOM 83 CD2 LEU A 7 -115.283 -49.920 80.643 1.00 0.00 C ATOM 0 H LEU A 7 -112.773 -48.596 76.707 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.638 -48.310 76.770 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -114.732 -50.125 78.027 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -113.457 -49.138 78.715 1.00 0.00 H new ATOM 0 HG LEU A 7 -115.088 -47.859 80.046 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -117.493 -48.464 79.988 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -116.937 -47.902 78.393 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -117.166 -49.641 78.694 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -115.922 -49.690 81.496 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -115.596 -50.865 80.200 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -114.248 -50.000 80.976 1.00 0.00 H new ATOM 95 N LYS A 8 -115.907 -45.988 77.584 1.00 0.00 N ATOM 96 CA LYS A 8 -116.131 -44.651 78.120 1.00 0.00 C ATOM 97 C LYS A 8 -117.612 -44.289 78.054 1.00 0.00 C ATOM 98 O LYS A 8 -118.111 -43.554 78.906 1.00 0.00 O ATOM 99 CB LYS A 8 -115.317 -43.627 77.327 1.00 0.00 C ATOM 100 CG LYS A 8 -115.304 -42.294 78.077 1.00 0.00 C ATOM 101 CD LYS A 8 -114.706 -41.209 77.179 1.00 0.00 C ATOM 102 CE LYS A 8 -113.293 -41.614 76.759 1.00 0.00 C ATOM 103 NZ LYS A 8 -113.361 -42.444 75.522 1.00 0.00 N ATOM 0 H LYS A 8 -116.624 -46.312 76.934 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.812 -44.639 79.162 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -114.298 -43.987 77.186 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.748 -43.494 76.335 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.317 -42.020 78.371 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.720 -42.386 78.993 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -115.332 -41.066 76.298 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.680 -40.257 77.709 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -112.686 -40.726 76.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -112.811 -42.174 77.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -113.092 -43.423 75.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -114.331 -42.429 75.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -112.708 -42.060 74.810 1.00 0.00 H new HETATM 117 N NH2 A 9 -118.347 -44.764 77.087 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.143 -48.241 68.403 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.652 -49.539 68.201 1.00 0.00 C HETATM 123 C2 A2G A 10 -111.144 -49.639 66.755 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.728 -50.953 66.513 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.968 -49.403 65.807 1.00 0.00 C HETATM 126 O3 A2G A 10 -110.446 -49.310 64.473 1.00 0.00 O HETATM 127 C4 A2G A 10 -109.260 -48.101 66.187 1.00 0.00 C HETATM 128 O4 A2G A 10 -110.106 -46.999 65.894 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.937 -48.114 67.683 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.265 -46.798 68.077 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.167 -46.549 67.212 1.00 0.00 O HETATM 132 C7 A2G A 10 -113.017 -51.090 66.219 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.789 -50.134 66.133 1.00 0.00 O HETATM 134 C8 A2G A 10 -113.487 -52.504 65.899 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.653 -46.788 66.680 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -110.565 -48.367 64.233 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -111.137 -51.782 66.570 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.940 -52.883 65.036 1.00 0.00 H new HETATM 0 H8A A2G A 10 -113.304 -53.151 66.757 1.00 0.00 H new HETATM 0 H8 A2G A 10 -114.554 -52.491 65.675 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.923 -46.847 69.111 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.268 -48.945 67.906 1.00 0.00 H new HETATM 0 H4 A2G A 10 -108.335 -48.010 65.617 1.00 0.00 H new HETATM 0 H3 A2G A 10 -109.267 -50.234 65.884 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.909 -48.883 66.579 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.737 -45.705 67.463 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.982 -45.979 68.017 1.00 0.00 H new