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 156:sc= 0.105 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.976 (180deg=-1.32) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0725 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0999 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0373 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.484 -73.471 -38.713 1.00 0.00 C HETATM 2 O ACE A 1 -51.291 -73.463 -39.642 1.00 0.00 O HETATM 3 CH3 ACE A 1 -48.984 -73.391 -38.978 1.00 0.00 C HETATM 0 H1 ACE A 1 -48.576 -72.504 -38.494 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.496 -74.280 -38.578 1.00 0.00 H new HETATM 0 H3 ACE A 1 -48.807 -73.332 -40.052 1.00 0.00 H new ATOM 7 N PRO A 2 -50.862 -73.546 -37.466 1.00 0.00 N ATOM 8 CA PRO A 2 -52.290 -73.631 -37.056 1.00 0.00 C ATOM 9 C PRO A 2 -53.164 -72.639 -37.818 1.00 0.00 C ATOM 10 O PRO A 2 -52.714 -71.552 -38.180 1.00 0.00 O ATOM 11 CB PRO A 2 -52.277 -73.304 -35.554 1.00 0.00 C ATOM 12 CG PRO A 2 -50.849 -73.044 -35.174 1.00 0.00 C ATOM 13 CD PRO A 2 -49.969 -73.560 -36.309 1.00 0.00 C ATOM 0 HA PRO A 2 -52.712 -74.613 -37.272 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.897 -72.432 -35.344 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -52.685 -74.133 -34.975 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.683 -71.979 -35.015 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.603 -73.548 -34.239 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.100 -72.921 -36.465 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.595 -74.563 -36.103 1.00 0.00 H new ATOM 21 N THR A 3 -54.414 -73.022 -38.059 1.00 0.00 N ATOM 22 CA THR A 3 -55.342 -72.159 -38.779 1.00 0.00 C ATOM 23 C THR A 3 -56.752 -72.298 -38.215 1.00 0.00 C ATOM 24 O THR A 3 -57.539 -71.352 -38.244 1.00 0.00 O ATOM 25 CB THR A 3 -55.347 -72.522 -40.266 1.00 0.00 C ATOM 26 OG1 THR A 3 -54.965 -73.873 -40.401 1.00 0.00 O ATOM 27 CG2 THR A 3 -54.341 -71.649 -41.017 1.00 0.00 C ATOM 0 H THR A 3 -54.805 -73.918 -37.768 1.00 0.00 H new ATOM 0 HA THR A 3 -55.015 -71.126 -38.658 1.00 0.00 H new ATOM 0 HB THR A 3 -56.344 -72.362 -40.677 1.00 0.00 H new ATOM 0 HG21 THR A 3 -54.349 -71.912 -42.075 1.00 0.00 H new ATOM 0 HG22 THR A 3 -54.613 -70.600 -40.902 1.00 0.00 H new ATOM 0 HG23 THR A 3 -53.343 -71.812 -40.610 1.00 0.00 H new ATOM 34 N THR A 4 -57.063 -73.484 -37.701 1.00 0.00 N ATOM 35 CA THR A 4 -58.381 -73.733 -37.128 1.00 0.00 C ATOM 36 C THR A 4 -58.387 -73.415 -35.637 1.00 0.00 C ATOM 37 O THR A 4 -57.724 -72.479 -35.190 1.00 0.00 O ATOM 38 CB THR A 4 -58.773 -75.198 -37.341 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.321 -75.626 -38.618 1.00 0.00 O ATOM 40 CG2 THR A 4 -60.294 -75.337 -37.262 1.00 0.00 C ATOM 0 H THR A 4 -56.427 -74.281 -37.669 1.00 0.00 H new ATOM 0 HA THR A 4 -59.102 -73.086 -37.628 1.00 0.00 H new ATOM 0 HB THR A 4 -58.314 -75.814 -36.568 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.211 -76.600 -38.617 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.572 -76.380 -37.414 1.00 0.00 H new ATOM 0 HG22 THR A 4 -60.639 -75.008 -36.282 1.00 0.00 H new ATOM 0 HG23 THR A 4 -60.756 -74.722 -38.034 1.00 0.00 H new ATOM 48 N THR A 5 -59.139 -74.200 -34.872 1.00 0.00 N ATOM 49 CA THR A 5 -59.223 -73.991 -33.432 1.00 0.00 C ATOM 50 C THR A 5 -58.002 -74.579 -32.732 1.00 0.00 C ATOM 51 O THR A 5 -57.783 -75.791 -32.756 1.00 0.00 O ATOM 52 CB THR A 5 -60.493 -74.646 -32.882 1.00 0.00 C ATOM 53 OG1 THR A 5 -61.591 -74.326 -33.726 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.766 -74.128 -31.469 1.00 0.00 C ATOM 0 H THR A 5 -59.695 -74.980 -35.222 1.00 0.00 H new ATOM 0 HA THR A 5 -59.255 -72.918 -33.242 1.00 0.00 H new ATOM 0 HB THR A 5 -60.360 -75.727 -32.850 1.00 0.00 H new ATOM 0 HG1 THR A 5 -62.405 -74.746 -33.377 1.00 0.00 H new ATOM 0 HG21 THR A 5 -61.670 -74.595 -31.079 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.923 -74.373 -30.823 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.899 -73.047 -31.497 1.00 0.00 H new ATOM 62 N PRO A 6 -57.212 -73.743 -32.116 1.00 0.00 N ATOM 63 CA PRO A 6 -55.991 -74.172 -31.383 1.00 0.00 C ATOM 64 C PRO A 6 -56.328 -74.819 -30.042 1.00 0.00 C ATOM 65 O PRO A 6 -56.938 -74.193 -29.175 1.00 0.00 O ATOM 66 CB PRO A 6 -55.191 -72.876 -31.177 1.00 0.00 C ATOM 67 CG PRO A 6 -55.985 -71.766 -31.802 1.00 0.00 C ATOM 68 CD PRO A 6 -57.396 -72.294 -32.051 1.00 0.00 C ATOM 0 HA PRO A 6 -55.435 -74.928 -31.938 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.032 -72.686 -30.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.206 -72.953 -31.638 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -56.011 -70.897 -31.145 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -55.525 -71.445 -32.737 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.078 -72.012 -31.249 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.814 -71.901 -32.978 1.00 0.00 H new ATOM 76 N LEU A 7 -55.927 -76.076 -29.879 1.00 0.00 N ATOM 77 CA LEU A 7 -56.192 -76.798 -28.640 1.00 0.00 C ATOM 78 C LEU A 7 -55.244 -76.336 -27.538 1.00 0.00 C ATOM 79 O LEU A 7 -55.668 -75.724 -26.558 1.00 0.00 O ATOM 80 CB LEU A 7 -56.022 -78.302 -28.865 1.00 0.00 C ATOM 81 CG LEU A 7 -57.377 -78.996 -28.723 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.243 -80.466 -29.124 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.844 -78.906 -27.268 1.00 0.00 C ATOM 0 H LEU A 7 -55.421 -76.612 -30.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.217 -76.591 -28.333 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.609 -78.488 -29.856 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.315 -78.711 -28.143 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.105 -78.508 -29.371 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.209 -80.960 -29.023 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -56.909 -80.532 -30.159 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.516 -80.955 -28.476 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -58.810 -79.400 -27.165 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.115 -79.395 -26.621 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -57.940 -77.859 -26.981 1.00 0.00 H new ATOM 95 N LYS A 8 -53.960 -76.634 -27.705 1.00 0.00 N ATOM 96 CA LYS A 8 -52.961 -76.244 -26.717 1.00 0.00 C ATOM 97 C LYS A 8 -52.516 -74.803 -26.945 1.00 0.00 C ATOM 98 O LYS A 8 -52.650 -74.279 -28.050 1.00 0.00 O ATOM 99 CB LYS A 8 -51.749 -77.174 -26.804 1.00 0.00 C ATOM 100 CG LYS A 8 -51.342 -77.617 -25.397 1.00 0.00 C ATOM 101 CD LYS A 8 -52.347 -78.645 -24.874 1.00 0.00 C ATOM 102 CE LYS A 8 -52.744 -78.288 -23.440 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.630 -77.089 -23.454 1.00 0.00 N ATOM 0 H LYS A 8 -53.589 -77.140 -28.509 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.408 -76.322 -25.726 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -51.988 -78.044 -27.415 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -50.919 -76.662 -27.290 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -50.341 -78.048 -25.415 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -51.306 -76.756 -24.730 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.230 -78.664 -25.513 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -51.911 -79.643 -24.904 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -53.258 -79.128 -22.974 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -51.854 -78.089 -22.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.140 -77.024 -22.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.054 -76.234 -23.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.315 -77.172 -24.232 1.00 0.00 H new HETATM 117 N NH2 A 9 -51.991 -74.128 -25.959 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.610 -74.553 -41.910 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.127 -74.650 -40.589 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.774 -76.114 -40.315 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.317 -76.270 -38.940 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.679 -76.556 -41.288 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.476 -77.956 -41.166 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.104 -76.224 -42.719 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.191 -77.056 -43.096 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.532 -74.757 -42.797 1.00 0.00 C HETATM 130 C6 A2G A 10 -55.996 -74.430 -44.218 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.424 -75.358 -45.128 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.997 -77.010 -38.069 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.037 -77.601 -38.361 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.453 -77.044 -36.645 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.033 -76.641 -42.816 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.980 -78.422 -41.865 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.461 -75.804 -38.640 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.439 -77.444 -36.652 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.441 -76.034 -36.236 1.00 0.00 H new HETATM 0 H8 A2G A 10 -56.089 -77.678 -36.028 1.00 0.00 H new HETATM 0 H6 A2G A 10 -55.701 -73.415 -44.484 1.00 0.00 H new HETATM 0 H5 A2G A 10 -54.691 -74.116 -42.531 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.266 -76.394 -43.395 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.752 -76.033 -41.055 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.659 -76.735 -40.457 1.00 0.00 H new HETATM 0 H15 A2G A 10 -55.722 -75.150 -46.038 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.084 -74.471 -44.275 1.00 0.00 H new