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 4 THR OG1 : rot 49:sc= 0.473 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.422 USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -0.584 (180deg=-1.18) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0723 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.082 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0482 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.755 -72.598 -43.402 1.00 0.00 C HETATM 2 O ACE A 1 -53.828 -72.406 -42.831 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.553 -72.175 -44.853 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.736 -71.456 -44.912 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.311 -73.050 -45.457 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.468 -71.716 -45.229 1.00 0.00 H new ATOM 7 N PRO A 2 -51.744 -73.168 -42.805 1.00 0.00 N ATOM 8 CA PRO A 2 -51.794 -73.634 -41.393 1.00 0.00 C ATOM 9 C PRO A 2 -52.445 -72.605 -40.474 1.00 0.00 C ATOM 10 O PRO A 2 -52.343 -71.400 -40.704 1.00 0.00 O ATOM 11 CB PRO A 2 -50.322 -73.854 -41.009 1.00 0.00 C ATOM 12 CG PRO A 2 -49.498 -73.501 -42.212 1.00 0.00 C ATOM 13 CD PRO A 2 -50.440 -73.431 -43.411 1.00 0.00 C ATOM 0 HA PRO A 2 -52.397 -74.536 -41.290 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.048 -73.231 -40.158 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.151 -74.889 -40.714 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -48.994 -72.546 -42.064 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.722 -74.248 -42.378 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.152 -72.639 -44.102 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.441 -74.363 -43.976 1.00 0.00 H new ATOM 21 N THR A 3 -53.116 -73.089 -39.432 1.00 0.00 N ATOM 22 CA THR A 3 -53.780 -72.201 -38.485 1.00 0.00 C ATOM 23 C THR A 3 -53.691 -72.764 -37.071 1.00 0.00 C ATOM 24 O THR A 3 -53.038 -73.780 -36.837 1.00 0.00 O ATOM 25 CB THR A 3 -55.249 -72.026 -38.875 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.676 -73.185 -39.557 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.399 -70.822 -39.806 1.00 0.00 C ATOM 0 H THR A 3 -53.213 -74.083 -39.224 1.00 0.00 H new ATOM 0 HA THR A 3 -53.280 -71.233 -38.511 1.00 0.00 H new ATOM 0 HB THR A 3 -55.848 -71.867 -37.978 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.447 -70.703 -40.080 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.052 -69.923 -39.297 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.804 -70.981 -40.706 1.00 0.00 H new ATOM 34 N THR A 4 -54.351 -72.096 -36.131 1.00 0.00 N ATOM 35 CA THR A 4 -54.338 -72.539 -34.741 1.00 0.00 C ATOM 36 C THR A 4 -55.507 -73.479 -34.468 1.00 0.00 C ATOM 37 O THR A 4 -56.604 -73.038 -34.124 1.00 0.00 O ATOM 38 CB THR A 4 -54.424 -71.330 -33.807 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.505 -70.499 -34.209 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.118 -70.538 -33.871 1.00 0.00 C ATOM 0 H THR A 4 -54.898 -71.252 -36.304 1.00 0.00 H new ATOM 0 HA THR A 4 -53.406 -73.074 -34.558 1.00 0.00 H new ATOM 0 HB THR A 4 -54.588 -71.672 -32.785 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.307 -71.046 -34.339 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.181 -69.677 -33.205 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.290 -71.176 -33.562 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.950 -70.195 -34.892 1.00 0.00 H new ATOM 48 N THR A 5 -55.265 -74.777 -34.624 1.00 0.00 N ATOM 49 CA THR A 5 -56.306 -75.772 -34.391 1.00 0.00 C ATOM 50 C THR A 5 -56.466 -76.040 -32.898 1.00 0.00 C ATOM 51 O THR A 5 -55.563 -75.767 -32.106 1.00 0.00 O ATOM 52 CB THR A 5 -55.954 -77.075 -35.111 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.155 -78.171 -34.229 1.00 0.00 O ATOM 54 CG2 THR A 5 -54.490 -77.037 -35.553 1.00 0.00 C ATOM 0 H THR A 5 -54.364 -75.162 -34.909 1.00 0.00 H new ATOM 0 HA THR A 5 -57.247 -75.385 -34.782 1.00 0.00 H new ATOM 0 HB THR A 5 -56.593 -77.190 -35.987 1.00 0.00 H new ATOM 0 HG1 THR A 5 -55.931 -79.007 -34.689 1.00 0.00 H new ATOM 0 HG21 THR A 5 -54.241 -77.966 -36.066 1.00 0.00 H new ATOM 0 HG22 THR A 5 -54.336 -76.196 -36.230 1.00 0.00 H new ATOM 0 HG23 THR A 5 -53.849 -76.922 -34.679 1.00 0.00 H new ATOM 62 N PRO A 6 -57.594 -76.567 -32.508 1.00 0.00 N ATOM 63 CA PRO A 6 -57.894 -76.880 -31.085 1.00 0.00 C ATOM 64 C PRO A 6 -56.718 -77.562 -30.390 1.00 0.00 C ATOM 65 O PRO A 6 -56.113 -78.486 -30.934 1.00 0.00 O ATOM 66 CB PRO A 6 -59.109 -77.819 -31.146 1.00 0.00 C ATOM 67 CG PRO A 6 -59.449 -78.003 -32.597 1.00 0.00 C ATOM 68 CD PRO A 6 -58.710 -76.923 -33.383 1.00 0.00 C ATOM 0 HA PRO A 6 -58.087 -75.976 -30.508 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.880 -78.777 -30.679 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.953 -77.393 -30.603 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.152 -78.995 -32.937 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.525 -77.921 -32.752 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.362 -77.295 -34.346 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.351 -76.065 -33.586 1.00 0.00 H new ATOM 76 N LEU A 7 -56.401 -77.100 -29.185 1.00 0.00 N ATOM 77 CA LEU A 7 -55.296 -77.673 -28.424 1.00 0.00 C ATOM 78 C LEU A 7 -55.385 -77.261 -26.959 1.00 0.00 C ATOM 79 O LEU A 7 -54.366 -77.043 -26.303 1.00 0.00 O ATOM 80 CB LEU A 7 -53.962 -77.205 -29.009 1.00 0.00 C ATOM 81 CG LEU A 7 -52.964 -78.363 -28.994 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.673 -77.935 -29.693 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.653 -78.750 -27.546 1.00 0.00 C ATOM 0 H LEU A 7 -56.889 -76.336 -28.717 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.359 -78.759 -28.488 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.105 -76.848 -30.029 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.573 -76.368 -28.430 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.394 -79.218 -29.516 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.962 -78.761 -29.682 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.892 -77.659 -30.724 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.243 -77.080 -29.172 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -51.941 -79.576 -27.535 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.224 -77.894 -27.025 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.572 -79.056 -27.046 1.00 0.00 H new ATOM 95 N LYS A 8 -56.608 -77.158 -26.451 1.00 0.00 N ATOM 96 CA LYS A 8 -56.817 -76.771 -25.060 1.00 0.00 C ATOM 97 C LYS A 8 -58.173 -77.265 -24.565 1.00 0.00 C ATOM 98 O LYS A 8 -58.676 -76.785 -23.548 1.00 0.00 O ATOM 99 CB LYS A 8 -56.745 -75.250 -24.924 1.00 0.00 C ATOM 100 CG LYS A 8 -56.151 -74.886 -23.562 1.00 0.00 C ATOM 101 CD LYS A 8 -56.589 -73.472 -23.176 1.00 0.00 C ATOM 102 CE LYS A 8 -56.200 -72.495 -24.286 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.792 -72.752 -24.704 1.00 0.00 N ATOM 0 H LYS A 8 -57.464 -77.335 -26.976 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.034 -77.226 -24.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.133 -74.832 -25.723 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -57.740 -74.818 -25.026 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.481 -75.599 -22.807 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.063 -74.943 -23.601 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.667 -73.445 -23.015 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.119 -73.178 -22.237 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.870 -72.610 -25.138 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.305 -71.468 -23.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.355 -71.862 -25.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.256 -73.136 -23.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.782 -73.438 -25.486 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.798 -78.200 -25.226 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.673 -73.546 -38.406 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.364 -74.012 -38.646 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.459 -75.415 -39.251 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.125 -75.958 -39.470 1.00 0.00 N HETATM 125 C3 A2G A 10 -57.222 -75.338 -40.576 1.00 0.00 C HETATM 126 O3 A2G A 10 -57.477 -76.652 -41.051 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.548 -74.607 -40.361 1.00 0.00 C HETATM 128 O4 A2G A 10 -59.409 -75.412 -39.567 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.289 -73.280 -39.646 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.615 -72.563 -39.392 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.608 -73.077 -40.268 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.698 -77.023 -38.797 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.387 -77.608 -37.962 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.266 -77.465 -39.077 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.189 -75.291 -38.620 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -58.378 -76.928 -40.783 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.508 -75.514 -40.151 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.162 -77.715 -40.133 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.580 -76.656 -38.827 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.031 -78.341 -38.472 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.497 -71.491 -39.549 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.648 -72.652 -40.264 1.00 0.00 H new HETATM 0 H4 A2G A 10 -59.017 -74.414 -41.326 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.624 -74.796 -41.308 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.990 -76.073 -38.563 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.458 -72.618 -40.104 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.923 -72.702 -38.356 1.00 0.00 H new