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 20:sc= 0.637! USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.53 USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= -0.0459 (180deg=-0.428) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0799 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.105 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0242 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.827 -70.379 -42.778 1.00 0.00 C HETATM 2 O ACE A 1 -53.752 -70.952 -43.355 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.150 -69.162 -43.401 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.260 -68.305 -42.737 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.091 -69.372 -43.551 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.615 -68.939 -44.361 1.00 0.00 H new ATOM 7 N PRO A 2 -52.383 -70.774 -41.617 1.00 0.00 N ATOM 8 CA PRO A 2 -52.944 -71.944 -40.890 1.00 0.00 C ATOM 9 C PRO A 2 -54.471 -71.949 -40.907 1.00 0.00 C ATOM 10 O PRO A 2 -55.099 -71.008 -41.390 1.00 0.00 O ATOM 11 CB PRO A 2 -52.416 -71.793 -39.454 1.00 0.00 C ATOM 12 CG PRO A 2 -51.581 -70.547 -39.423 1.00 0.00 C ATOM 13 CD PRO A 2 -51.295 -70.148 -40.868 1.00 0.00 C ATOM 0 HA PRO A 2 -52.646 -72.885 -41.353 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -53.241 -71.722 -38.745 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.823 -72.662 -39.168 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -52.106 -69.747 -38.901 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.651 -70.723 -38.883 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.293 -69.065 -40.992 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.321 -70.508 -41.199 1.00 0.00 H new ATOM 21 N THR A 3 -55.060 -73.015 -40.375 1.00 0.00 N ATOM 22 CA THR A 3 -56.513 -73.132 -40.335 1.00 0.00 C ATOM 23 C THR A 3 -57.051 -72.664 -38.987 1.00 0.00 C ATOM 24 O THR A 3 -57.993 -71.873 -38.924 1.00 0.00 O ATOM 25 CB THR A 3 -56.927 -74.586 -40.575 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.770 -75.392 -40.562 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.602 -74.713 -41.942 1.00 0.00 C ATOM 0 H THR A 3 -54.558 -73.805 -39.969 1.00 0.00 H new ATOM 0 HA THR A 3 -56.931 -72.501 -41.119 1.00 0.00 H new ATOM 0 HB THR A 3 -57.622 -74.902 -39.797 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.895 -75.750 -42.108 1.00 0.00 H new ATOM 0 HG22 THR A 3 -58.487 -74.077 -41.971 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.906 -74.403 -42.722 1.00 0.00 H new ATOM 34 N THR A 4 -56.446 -73.156 -37.910 1.00 0.00 N ATOM 35 CA THR A 4 -56.873 -72.780 -36.568 1.00 0.00 C ATOM 36 C THR A 4 -55.689 -72.792 -35.606 1.00 0.00 C ATOM 37 O THR A 4 -54.551 -72.550 -36.006 1.00 0.00 O ATOM 38 CB THR A 4 -57.947 -73.751 -36.070 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.426 -73.316 -34.806 1.00 0.00 O ATOM 40 CG2 THR A 4 -57.348 -75.152 -35.936 1.00 0.00 C ATOM 0 H THR A 4 -55.665 -73.811 -37.940 1.00 0.00 H new ATOM 0 HA THR A 4 -57.285 -71.772 -36.607 1.00 0.00 H new ATOM 0 HB THR A 4 -58.772 -73.778 -36.782 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.215 -72.367 -34.685 1.00 0.00 H new ATOM 0 HG21 THR A 4 -58.113 -75.842 -35.581 1.00 0.00 H new ATOM 0 HG22 THR A 4 -56.980 -75.485 -36.907 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.523 -75.128 -35.224 1.00 0.00 H new ATOM 48 N THR A 5 -55.966 -73.076 -34.338 1.00 0.00 N ATOM 49 CA THR A 5 -54.915 -73.116 -33.328 1.00 0.00 C ATOM 50 C THR A 5 -55.370 -73.920 -32.114 1.00 0.00 C ATOM 51 O THR A 5 -56.567 -74.083 -31.875 1.00 0.00 O ATOM 52 CB THR A 5 -54.553 -71.694 -32.893 1.00 0.00 C ATOM 53 OG1 THR A 5 -54.386 -71.659 -31.483 1.00 0.00 O ATOM 54 CG2 THR A 5 -55.672 -70.732 -33.300 1.00 0.00 C ATOM 0 H THR A 5 -56.902 -73.280 -33.987 1.00 0.00 H new ATOM 0 HA THR A 5 -54.038 -73.597 -33.762 1.00 0.00 H new ATOM 0 HB THR A 5 -53.624 -71.392 -33.377 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.153 -70.749 -31.204 1.00 0.00 H new ATOM 0 HG21 THR A 5 -55.413 -69.720 -32.989 1.00 0.00 H new ATOM 0 HG22 THR A 5 -55.799 -70.758 -34.382 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.603 -71.032 -32.818 1.00 0.00 H new ATOM 62 N PRO A 6 -54.436 -74.420 -31.351 1.00 0.00 N ATOM 63 CA PRO A 6 -54.727 -75.228 -30.137 1.00 0.00 C ATOM 64 C PRO A 6 -55.833 -74.606 -29.288 1.00 0.00 C ATOM 65 O PRO A 6 -56.278 -73.489 -29.552 1.00 0.00 O ATOM 66 CB PRO A 6 -53.398 -75.255 -29.365 1.00 0.00 C ATOM 67 CG PRO A 6 -52.409 -74.460 -30.167 1.00 0.00 C ATOM 68 CD PRO A 6 -52.998 -74.269 -31.563 1.00 0.00 C ATOM 0 HA PRO A 6 -55.086 -76.224 -30.395 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -53.521 -74.827 -28.370 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.051 -76.279 -29.230 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -52.220 -73.496 -29.695 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -51.453 -74.981 -30.222 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -52.753 -73.288 -31.971 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -52.616 -75.010 -32.265 1.00 0.00 H new ATOM 76 N LEU A 7 -56.271 -75.337 -28.268 1.00 0.00 N ATOM 77 CA LEU A 7 -57.326 -74.847 -27.387 1.00 0.00 C ATOM 78 C LEU A 7 -57.368 -75.662 -26.098 1.00 0.00 C ATOM 79 O LEU A 7 -58.388 -75.701 -25.410 1.00 0.00 O ATOM 80 CB LEU A 7 -58.680 -74.935 -28.093 1.00 0.00 C ATOM 81 CG LEU A 7 -58.702 -76.165 -29.003 1.00 0.00 C ATOM 82 CD1 LEU A 7 -58.403 -77.417 -28.177 1.00 0.00 C ATOM 83 CD2 LEU A 7 -60.084 -76.297 -29.646 1.00 0.00 C ATOM 0 H LEU A 7 -55.915 -76.263 -28.032 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.113 -73.807 -27.140 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -59.482 -74.999 -27.358 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.856 -74.033 -28.679 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.947 -76.055 -29.781 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.419 -78.293 -28.825 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.419 -77.323 -27.717 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.158 -77.528 -27.399 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.101 -77.173 -30.295 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.839 -76.407 -28.867 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.298 -75.405 -30.235 1.00 0.00 H new ATOM 95 N LYS A 8 -56.253 -76.309 -25.776 1.00 0.00 N ATOM 96 CA LYS A 8 -56.174 -77.120 -24.567 1.00 0.00 C ATOM 97 C LYS A 8 -55.855 -76.248 -23.357 1.00 0.00 C ATOM 98 O LYS A 8 -56.763 -75.807 -22.652 1.00 0.00 O ATOM 99 CB LYS A 8 -55.095 -78.192 -24.725 1.00 0.00 C ATOM 100 CG LYS A 8 -55.751 -79.536 -25.044 1.00 0.00 C ATOM 101 CD LYS A 8 -54.668 -80.587 -25.295 1.00 0.00 C ATOM 102 CE LYS A 8 -55.266 -81.986 -25.134 1.00 0.00 C ATOM 103 NZ LYS A 8 -55.523 -82.253 -23.691 1.00 0.00 N ATOM 0 H LYS A 8 -55.397 -76.288 -26.331 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.140 -77.599 -24.411 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.406 -77.914 -25.522 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.509 -78.270 -23.809 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.389 -79.847 -24.217 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -56.391 -79.441 -25.921 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -54.257 -80.469 -26.298 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.844 -80.450 -24.595 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.194 -82.064 -25.700 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.583 -82.734 -25.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -55.516 -83.279 -23.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.782 -81.802 -23.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.451 -81.865 -23.426 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.612 -75.973 -23.073 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.702 -77.463 -41.099 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.123 -76.672 -40.086 1.00 0.00 C HETATM 123 C2 A2G A 10 -54.850 -77.370 -39.603 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.243 -76.612 -38.517 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.871 -77.492 -40.772 1.00 0.00 C HETATM 126 O3 A2G A 10 -52.769 -78.299 -40.385 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.578 -78.135 -41.967 1.00 0.00 C HETATM 128 O4 A2G A 10 -54.863 -79.495 -41.672 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.885 -77.390 -42.246 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.619 -78.054 -43.414 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.675 -78.687 -44.266 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.029 -77.165 -37.328 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.323 -78.333 -37.070 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.357 -76.281 -36.283 1.00 0.00 C HETATM 0 HO4 A2G A 10 -55.700 -79.551 -41.165 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -52.986 -79.243 -40.536 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.978 -75.639 -38.672 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.379 -75.966 -36.647 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.975 -75.403 -36.098 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.236 -76.841 -35.356 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.187 -77.309 -43.972 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.666 -76.351 -42.495 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.933 -78.080 -42.844 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.515 -76.500 -41.051 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.099 -78.364 -39.232 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.144 -79.114 -45.013 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.335 -78.785 -43.039 1.00 0.00 H new