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 5 THR OG1 : rot 180:sc= -0.487 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= -0.232 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0854 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0158 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.320 -55.223 64.404 1.00 0.00 C HETATM 2 O ACE A 1 -106.228 -56.343 64.906 1.00 0.00 O HETATM 3 CH3 ACE A 1 -106.007 -54.998 62.928 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.891 -54.607 62.424 1.00 0.00 H new HETATM 0 H2 ACE A 1 -105.190 -54.283 62.834 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.717 -55.943 62.469 1.00 0.00 H new ATOM 7 N PRO A 2 -106.686 -54.179 65.098 1.00 0.00 N ATOM 8 CA PRO A 2 -107.023 -54.246 66.545 1.00 0.00 C ATOM 9 C PRO A 2 -108.396 -54.866 66.784 1.00 0.00 C ATOM 10 O PRO A 2 -109.019 -55.394 65.862 1.00 0.00 O ATOM 11 CB PRO A 2 -106.998 -52.781 67.013 1.00 0.00 C ATOM 12 CG PRO A 2 -106.645 -51.945 65.818 1.00 0.00 C ATOM 13 CD PRO A 2 -106.817 -52.819 64.577 1.00 0.00 C ATOM 0 HA PRO A 2 -106.322 -54.877 67.091 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -107.968 -52.488 67.416 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.267 -52.643 67.810 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.289 -51.067 65.761 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.619 -51.583 65.893 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.787 -52.661 64.106 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.058 -52.602 63.825 1.00 0.00 H new ATOM 21 N THR A 3 -108.863 -54.800 68.026 1.00 0.00 N ATOM 22 CA THR A 3 -110.164 -55.360 68.375 1.00 0.00 C ATOM 23 C THR A 3 -110.758 -54.629 69.575 1.00 0.00 C ATOM 24 O THR A 3 -111.252 -55.254 70.513 1.00 0.00 O ATOM 25 CB THR A 3 -110.022 -56.848 68.702 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.034 -57.018 69.708 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.607 -57.611 67.443 1.00 0.00 C ATOM 0 H THR A 3 -108.364 -54.367 68.803 1.00 0.00 H new ATOM 0 HA THR A 3 -110.831 -55.237 67.522 1.00 0.00 H new ATOM 0 HB THR A 3 -110.976 -57.234 69.061 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.943 -57.971 69.920 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.506 -58.671 67.677 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.366 -57.480 66.672 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.653 -57.226 67.082 1.00 0.00 H new ATOM 35 N THR A 4 -110.704 -53.301 69.539 1.00 0.00 N ATOM 36 CA THR A 4 -111.231 -52.495 70.633 1.00 0.00 C ATOM 37 C THR A 4 -112.663 -52.060 70.337 1.00 0.00 C ATOM 38 O THR A 4 -113.249 -52.462 69.333 1.00 0.00 O ATOM 39 CB THR A 4 -110.353 -51.259 70.842 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.807 -50.879 69.598 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.210 -51.591 71.803 1.00 0.00 C ATOM 0 H THR A 4 -110.304 -52.764 68.770 1.00 0.00 H new ATOM 0 HA THR A 4 -111.227 -53.100 71.539 1.00 0.00 H new ATOM 0 HB THR A 4 -110.953 -50.451 71.260 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.588 -50.707 71.948 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.621 -51.907 72.762 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.605 -52.396 71.385 1.00 0.00 H new ATOM 48 N THR A 5 -113.220 -51.237 71.220 1.00 0.00 N ATOM 49 CA THR A 5 -114.585 -50.753 71.044 1.00 0.00 C ATOM 50 C THR A 5 -114.775 -49.415 71.750 1.00 0.00 C ATOM 51 O THR A 5 -114.021 -49.068 72.659 1.00 0.00 O ATOM 52 CB THR A 5 -115.578 -51.774 71.604 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.568 -51.100 72.366 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.837 -52.774 72.493 1.00 0.00 C ATOM 0 H THR A 5 -112.752 -50.893 72.058 1.00 0.00 H new ATOM 0 HA THR A 5 -114.767 -50.617 69.978 1.00 0.00 H new ATOM 0 HB THR A 5 -116.055 -52.308 70.782 1.00 0.00 H new ATOM 0 HG1 THR A 5 -117.206 -51.752 72.724 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.545 -53.501 72.891 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.078 -53.291 71.905 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.359 -52.244 73.317 1.00 0.00 H new ATOM 62 N PRO A 6 -115.766 -48.667 71.347 1.00 0.00 N ATOM 63 CA PRO A 6 -116.071 -47.337 71.938 1.00 0.00 C ATOM 64 C PRO A 6 -116.009 -47.363 73.464 1.00 0.00 C ATOM 65 O PRO A 6 -116.758 -48.092 74.113 1.00 0.00 O ATOM 66 CB PRO A 6 -117.495 -47.020 71.457 1.00 0.00 C ATOM 67 CG PRO A 6 -117.942 -48.180 70.615 1.00 0.00 C ATOM 68 CD PRO A 6 -116.705 -49.009 70.280 1.00 0.00 C ATOM 0 HA PRO A 6 -115.344 -46.585 71.630 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -118.166 -46.877 72.304 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.510 -46.096 70.879 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.674 -48.784 71.152 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.426 -47.828 69.704 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.928 -50.076 70.268 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.306 -48.756 69.298 1.00 0.00 H new ATOM 76 N LEU A 7 -115.110 -46.563 74.028 1.00 0.00 N ATOM 77 CA LEU A 7 -114.959 -46.502 75.477 1.00 0.00 C ATOM 78 C LEU A 7 -114.187 -45.251 75.884 1.00 0.00 C ATOM 79 O LEU A 7 -113.879 -44.402 75.048 1.00 0.00 O ATOM 80 CB LEU A 7 -114.220 -47.746 75.977 1.00 0.00 C ATOM 81 CG LEU A 7 -115.201 -48.667 76.702 1.00 0.00 C ATOM 82 CD1 LEU A 7 -114.621 -50.080 76.772 1.00 0.00 C ATOM 83 CD2 LEU A 7 -115.437 -48.143 78.120 1.00 0.00 C ATOM 0 H LEU A 7 -114.480 -45.952 73.508 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.952 -46.464 75.926 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -113.763 -48.272 75.139 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -113.413 -47.456 76.649 1.00 0.00 H new ATOM 0 HG LEU A 7 -116.146 -48.690 76.159 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -115.322 -50.736 77.289 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -114.452 -50.454 75.762 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -113.676 -50.059 77.314 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -116.136 -48.799 78.638 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -114.491 -48.120 78.662 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -115.852 -47.136 78.072 1.00 0.00 H new ATOM 95 N LYS A 8 -113.878 -45.146 77.173 1.00 0.00 N ATOM 96 CA LYS A 8 -113.142 -43.993 77.679 1.00 0.00 C ATOM 97 C LYS A 8 -111.641 -44.185 77.478 1.00 0.00 C ATOM 98 O LYS A 8 -110.896 -43.210 77.394 1.00 0.00 O ATOM 99 CB LYS A 8 -113.438 -43.797 79.167 1.00 0.00 C ATOM 100 CG LYS A 8 -114.950 -43.684 79.376 1.00 0.00 C ATOM 101 CD LYS A 8 -115.279 -42.326 79.997 1.00 0.00 C ATOM 102 CE LYS A 8 -116.795 -42.187 80.147 1.00 0.00 C ATOM 103 NZ LYS A 8 -117.105 -41.457 81.410 1.00 0.00 N ATOM 0 H LYS A 8 -114.123 -45.839 77.880 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.461 -43.110 77.125 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -113.042 -44.635 79.741 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -112.941 -42.898 79.532 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.469 -43.796 78.424 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.299 -44.487 80.025 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -114.797 -42.233 80.970 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.890 -41.524 79.370 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -117.208 -41.650 79.293 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -117.262 -43.172 80.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -118.136 -41.362 81.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -116.724 -41.987 82.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -116.672 -40.512 81.380 1.00 0.00 H new HETATM 117 N NH2 A 9 -111.153 -45.393 77.395 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.308 -48.604 69.728 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.580 -49.822 69.074 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.226 -49.659 67.594 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.540 -50.884 66.866 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.736 -49.338 67.466 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.438 -49.004 66.119 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.390 -48.157 68.374 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.994 -46.976 67.866 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.909 -48.429 69.787 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.601 -47.233 70.690 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.211 -46.950 70.642 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.461 -50.896 65.908 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.098 -49.895 65.577 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.669 -52.225 65.191 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.911 -46.907 68.203 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.433 -48.029 66.017 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.044 -51.745 67.096 1.00 0.00 H new HETATM 0 H8B A2G A 10 -110.737 -52.532 64.716 1.00 0.00 H new HETATM 0 H8A A2G A 10 -111.975 -52.983 65.912 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.443 -52.112 64.432 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.904 -47.450 71.714 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.428 -49.321 70.188 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.308 -48.027 68.404 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.149 -50.208 67.762 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.811 -48.843 67.168 1.00 0.00 H new HETATM 0 H15 A2G A 10 -107.013 -46.183 71.219 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.172 -46.363 70.366 1.00 0.00 H new