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= -0.16 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.428 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0737 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.021 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.721 -53.327 66.920 1.00 0.00 C HETATM 2 O ACE A 1 -107.626 -52.495 66.989 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.367 -53.068 67.573 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.167 -53.841 68.315 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.587 -53.085 66.812 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.378 -52.093 68.059 1.00 0.00 H new ATOM 7 N PRO A 2 -106.869 -54.461 66.292 1.00 0.00 N ATOM 8 CA PRO A 2 -108.132 -54.852 65.609 1.00 0.00 C ATOM 9 C PRO A 2 -109.210 -55.278 66.603 1.00 0.00 C ATOM 10 O PRO A 2 -110.073 -56.096 66.284 1.00 0.00 O ATOM 11 CB PRO A 2 -107.731 -56.026 64.703 1.00 0.00 C ATOM 12 CG PRO A 2 -106.261 -56.253 64.902 1.00 0.00 C ATOM 13 CD PRO A 2 -105.846 -55.497 66.164 1.00 0.00 C ATOM 0 HA PRO A 2 -108.563 -54.019 65.054 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.297 -56.921 64.959 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.948 -55.799 63.659 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.048 -57.317 65.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.698 -55.897 64.039 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -105.826 -56.151 67.036 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -104.849 -55.067 66.065 1.00 0.00 H new ATOM 21 N THR A 3 -109.154 -54.718 67.807 1.00 0.00 N ATOM 22 CA THR A 3 -110.131 -55.047 68.838 1.00 0.00 C ATOM 23 C THR A 3 -110.288 -53.887 69.816 1.00 0.00 C ATOM 24 O THR A 3 -110.403 -54.093 71.024 1.00 0.00 O ATOM 25 CB THR A 3 -109.686 -56.300 69.597 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.528 -57.374 68.681 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.741 -56.667 70.640 1.00 0.00 C ATOM 0 H THR A 3 -108.448 -54.039 68.091 1.00 0.00 H new ATOM 0 HA THR A 3 -111.091 -55.235 68.357 1.00 0.00 H new ATOM 0 HB THR A 3 -108.737 -56.106 70.097 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.242 -58.177 69.164 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.424 -57.559 71.180 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.861 -55.842 71.342 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.691 -56.862 70.143 1.00 0.00 H new ATOM 35 N THR A 4 -110.293 -52.668 69.286 1.00 0.00 N ATOM 36 CA THR A 4 -110.428 -51.482 70.123 1.00 0.00 C ATOM 37 C THR A 4 -111.885 -51.035 70.188 1.00 0.00 C ATOM 38 O THR A 4 -112.661 -51.281 69.265 1.00 0.00 O ATOM 39 CB THR A 4 -109.569 -50.347 69.563 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.491 -50.490 68.162 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.157 -50.429 70.145 1.00 0.00 C ATOM 0 H THR A 4 -110.206 -52.476 68.288 1.00 0.00 H new ATOM 0 HA THR A 4 -110.091 -51.730 71.129 1.00 0.00 H new ATOM 0 HB THR A 4 -110.015 -49.388 69.827 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.550 -49.618 69.742 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.205 -50.342 71.230 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.708 -51.386 69.877 1.00 0.00 H new ATOM 48 N THR A 5 -112.249 -50.379 71.284 1.00 0.00 N ATOM 49 CA THR A 5 -113.617 -49.902 71.459 1.00 0.00 C ATOM 50 C THR A 5 -113.650 -48.704 72.401 1.00 0.00 C ATOM 51 O THR A 5 -114.191 -48.782 73.504 1.00 0.00 O ATOM 52 CB THR A 5 -114.492 -51.023 72.023 1.00 0.00 C ATOM 53 OG1 THR A 5 -114.124 -52.258 71.424 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.962 -50.726 71.724 1.00 0.00 C ATOM 0 H THR A 5 -111.622 -50.166 72.060 1.00 0.00 H new ATOM 0 HA THR A 5 -114.003 -49.595 70.487 1.00 0.00 H new ATOM 0 HB THR A 5 -114.349 -51.086 73.102 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.683 -52.977 71.786 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.584 -51.526 72.126 1.00 0.00 H new ATOM 0 HG22 THR A 5 -116.243 -49.780 72.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 -116.108 -50.661 70.646 1.00 0.00 H new ATOM 62 N PRO A 6 -113.083 -47.606 71.983 1.00 0.00 N ATOM 63 CA PRO A 6 -113.029 -46.361 72.797 1.00 0.00 C ATOM 64 C PRO A 6 -114.369 -46.051 73.457 1.00 0.00 C ATOM 65 O PRO A 6 -115.300 -45.580 72.804 1.00 0.00 O ATOM 66 CB PRO A 6 -112.649 -45.262 71.792 1.00 0.00 C ATOM 67 CG PRO A 6 -112.507 -45.923 70.451 1.00 0.00 C ATOM 68 CD PRO A 6 -112.430 -47.429 70.688 1.00 0.00 C ATOM 0 HA PRO A 6 -112.316 -46.448 73.617 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -113.415 -44.487 71.761 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -111.717 -44.778 72.084 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -113.355 -45.678 69.811 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -111.611 -45.569 69.942 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -112.941 -47.985 69.902 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -111.398 -47.780 70.708 1.00 0.00 H new ATOM 76 N LEU A 7 -114.459 -46.318 74.756 1.00 0.00 N ATOM 77 CA LEU A 7 -115.689 -46.060 75.495 1.00 0.00 C ATOM 78 C LEU A 7 -115.424 -46.075 76.998 1.00 0.00 C ATOM 79 O LEU A 7 -114.495 -46.730 77.468 1.00 0.00 O ATOM 80 CB LEU A 7 -116.738 -47.119 75.151 1.00 0.00 C ATOM 81 CG LEU A 7 -116.423 -48.414 75.900 1.00 0.00 C ATOM 82 CD1 LEU A 7 -117.201 -48.445 77.217 1.00 0.00 C ATOM 83 CD2 LEU A 7 -116.830 -49.612 75.039 1.00 0.00 C ATOM 0 H LEU A 7 -113.701 -46.710 75.315 1.00 0.00 H new ATOM 0 HA LEU A 7 -116.060 -45.075 75.212 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -117.732 -46.763 75.422 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -116.747 -47.301 74.076 1.00 0.00 H new ATOM 0 HG LEU A 7 -115.354 -48.462 76.109 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -116.976 -49.368 77.751 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -116.912 -47.592 77.831 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -118.270 -48.397 77.009 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -116.606 -50.536 75.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -117.899 -49.564 74.830 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -116.276 -49.591 74.101 1.00 0.00 H new ATOM 95 N LYS A 8 -116.248 -45.348 77.746 1.00 0.00 N ATOM 96 CA LYS A 8 -116.093 -45.284 79.195 1.00 0.00 C ATOM 97 C LYS A 8 -117.413 -44.908 79.859 1.00 0.00 C ATOM 98 O LYS A 8 -117.462 -43.978 80.663 1.00 0.00 O ATOM 99 CB LYS A 8 -115.023 -44.254 79.561 1.00 0.00 C ATOM 100 CG LYS A 8 -114.621 -44.433 81.026 1.00 0.00 C ATOM 101 CD LYS A 8 -113.356 -45.287 81.109 1.00 0.00 C ATOM 102 CE LYS A 8 -112.990 -45.519 82.575 1.00 0.00 C ATOM 103 NZ LYS A 8 -111.654 -44.920 82.854 1.00 0.00 N ATOM 0 H LYS A 8 -117.024 -44.799 77.376 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.787 -46.267 79.553 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -114.152 -44.374 78.917 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.403 -43.246 79.398 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.447 -43.461 81.487 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.430 -44.908 81.580 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -113.516 -46.242 80.608 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -112.535 -44.790 80.593 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -113.743 -45.073 83.224 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -112.974 -46.587 82.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -111.404 -45.077 83.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -110.939 -45.366 82.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -111.685 -43.898 82.662 1.00 0.00 H new HETATM 117 N NH2 A 9 -118.494 -45.579 79.568 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.933 -48.280 67.554 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.416 -49.605 67.570 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.645 -50.048 66.123 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.194 -51.399 66.093 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.314 -50.004 65.369 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.546 -50.233 63.987 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.667 -48.630 65.557 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.432 -47.649 64.872 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.617 -48.290 67.048 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.008 -46.899 67.240 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.669 -47.028 67.693 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.416 -51.633 65.628 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.152 -50.744 65.201 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.912 -53.071 65.736 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.167 -47.347 65.446 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.575 -49.375 63.514 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.630 -52.177 66.435 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.246 -53.728 65.177 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.925 -53.374 66.783 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.919 -53.140 65.325 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.594 -46.330 67.961 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.011 -49.030 67.571 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.654 -48.646 65.154 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.649 -50.775 65.759 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.357 -49.375 65.645 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.278 -46.138 67.815 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.034 -46.346 66.301 1.00 0.00 H new