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 4 THR OG1 : rot 158:sc= 0.00704 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.36 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0773 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.108 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.103 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.561 -73.622 -38.342 1.00 0.00 C HETATM 2 O ACE A 1 -51.243 -73.681 -39.364 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.053 -73.410 -38.418 1.00 0.00 C HETATM 0 H1 ACE A 1 -48.788 -72.493 -37.893 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.543 -74.254 -37.954 1.00 0.00 H new HETATM 0 H3 ACE A 1 -48.749 -73.331 -39.462 1.00 0.00 H new ATOM 7 N PRO A 2 -51.083 -73.737 -37.152 1.00 0.00 N ATOM 8 CA PRO A 2 -52.538 -73.949 -36.922 1.00 0.00 C ATOM 9 C PRO A 2 -53.394 -73.034 -37.794 1.00 0.00 C ATOM 10 O PRO A 2 -53.234 -71.814 -37.773 1.00 0.00 O ATOM 11 CB PRO A 2 -52.741 -73.629 -35.432 1.00 0.00 C ATOM 12 CG PRO A 2 -51.400 -73.246 -34.878 1.00 0.00 C ATOM 13 CD PRO A 2 -50.344 -73.678 -35.893 1.00 0.00 C ATOM 0 HA PRO A 2 -52.842 -74.963 -37.182 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -53.456 -72.816 -35.306 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -53.144 -74.493 -34.904 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.349 -72.171 -34.706 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -51.229 -73.731 -33.917 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.521 -72.965 -35.944 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.912 -74.645 -35.636 1.00 0.00 H new ATOM 21 N THR A 3 -54.301 -73.633 -38.558 1.00 0.00 N ATOM 22 CA THR A 3 -55.176 -72.862 -39.434 1.00 0.00 C ATOM 23 C THR A 3 -56.515 -72.595 -38.752 1.00 0.00 C ATOM 24 O THR A 3 -57.194 -71.615 -39.059 1.00 0.00 O ATOM 25 CB THR A 3 -55.410 -73.623 -40.741 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.235 -75.002 -40.497 1.00 0.00 O ATOM 27 CG2 THR A 3 -54.394 -73.175 -41.791 1.00 0.00 C ATOM 0 H THR A 3 -54.449 -74.642 -38.589 1.00 0.00 H new ATOM 0 HA THR A 3 -54.694 -71.909 -39.651 1.00 0.00 H new ATOM 0 HB THR A 3 -56.418 -73.423 -41.105 1.00 0.00 H new ATOM 0 HG21 THR A 3 -54.566 -73.720 -42.719 1.00 0.00 H new ATOM 0 HG22 THR A 3 -54.505 -72.106 -41.972 1.00 0.00 H new ATOM 0 HG23 THR A 3 -53.385 -73.379 -41.432 1.00 0.00 H new ATOM 34 N THR A 4 -56.888 -73.473 -37.827 1.00 0.00 N ATOM 35 CA THR A 4 -58.147 -73.321 -37.108 1.00 0.00 C ATOM 36 C THR A 4 -57.939 -72.520 -35.826 1.00 0.00 C ATOM 37 O THR A 4 -57.121 -71.601 -35.783 1.00 0.00 O ATOM 38 CB THR A 4 -58.723 -74.696 -36.764 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.444 -75.602 -37.822 1.00 0.00 O ATOM 40 CG2 THR A 4 -60.235 -74.586 -36.570 1.00 0.00 C ATOM 0 H THR A 4 -56.341 -74.291 -37.559 1.00 0.00 H new ATOM 0 HA THR A 4 -58.846 -72.785 -37.749 1.00 0.00 H new ATOM 0 HB THR A 4 -58.268 -75.060 -35.843 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.475 -76.521 -37.483 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.643 -75.567 -36.325 1.00 0.00 H new ATOM 0 HG22 THR A 4 -60.448 -73.891 -35.758 1.00 0.00 H new ATOM 0 HG23 THR A 4 -60.694 -74.221 -37.489 1.00 0.00 H new ATOM 48 N THR A 5 -58.684 -72.875 -34.785 1.00 0.00 N ATOM 49 CA THR A 5 -58.573 -72.181 -33.507 1.00 0.00 C ATOM 50 C THR A 5 -57.357 -72.680 -32.731 1.00 0.00 C ATOM 51 O THR A 5 -57.011 -73.860 -32.789 1.00 0.00 O ATOM 52 CB THR A 5 -59.838 -72.408 -32.676 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.034 -71.303 -31.805 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.691 -73.689 -31.855 1.00 0.00 C ATOM 0 H THR A 5 -59.366 -73.633 -34.800 1.00 0.00 H new ATOM 0 HA THR A 5 -58.454 -71.115 -33.703 1.00 0.00 H new ATOM 0 HB THR A 5 -60.697 -72.504 -33.340 1.00 0.00 H new ATOM 0 HG1 THR A 5 -60.845 -71.446 -31.273 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.593 -73.848 -31.264 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.542 -74.536 -32.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.833 -73.598 -31.189 1.00 0.00 H new ATOM 62 N PRO A 6 -56.712 -71.803 -32.012 1.00 0.00 N ATOM 63 CA PRO A 6 -55.506 -72.141 -31.209 1.00 0.00 C ATOM 64 C PRO A 6 -55.684 -73.442 -30.431 1.00 0.00 C ATOM 65 O PRO A 6 -56.664 -73.614 -29.706 1.00 0.00 O ATOM 66 CB PRO A 6 -55.336 -70.951 -30.251 1.00 0.00 C ATOM 67 CG PRO A 6 -56.450 -69.990 -30.543 1.00 0.00 C ATOM 68 CD PRO A 6 -57.062 -70.390 -31.884 1.00 0.00 C ATOM 0 HA PRO A 6 -54.634 -72.300 -31.843 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.375 -71.283 -29.213 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.367 -70.474 -30.397 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.201 -70.023 -29.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -56.074 -68.968 -30.583 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.142 -70.242 -31.892 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.653 -69.799 -32.704 1.00 0.00 H new ATOM 76 N LEU A 7 -54.730 -74.354 -30.586 1.00 0.00 N ATOM 77 CA LEU A 7 -54.791 -75.635 -29.893 1.00 0.00 C ATOM 78 C LEU A 7 -54.416 -75.469 -28.423 1.00 0.00 C ATOM 79 O LEU A 7 -53.992 -74.394 -27.999 1.00 0.00 O ATOM 80 CB LEU A 7 -53.839 -76.634 -30.553 1.00 0.00 C ATOM 81 CG LEU A 7 -54.540 -77.300 -31.738 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.505 -77.675 -32.800 1.00 0.00 C ATOM 83 CD2 LEU A 7 -55.258 -78.564 -31.259 1.00 0.00 C ATOM 0 H LEU A 7 -53.911 -74.231 -31.181 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.812 -76.010 -29.956 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.937 -76.124 -30.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.528 -77.388 -29.830 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.265 -76.608 -32.166 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -54.005 -78.150 -33.644 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.992 -76.776 -33.141 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.779 -78.367 -32.373 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -55.758 -79.040 -32.102 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.532 -79.255 -30.831 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.996 -78.298 -30.502 1.00 0.00 H new ATOM 95 N LYS A 8 -54.577 -76.539 -27.651 1.00 0.00 N ATOM 96 CA LYS A 8 -54.251 -76.499 -26.230 1.00 0.00 C ATOM 97 C LYS A 8 -52.760 -76.735 -26.015 1.00 0.00 C ATOM 98 O LYS A 8 -52.209 -76.339 -24.988 1.00 0.00 O ATOM 99 CB LYS A 8 -55.052 -77.566 -25.482 1.00 0.00 C ATOM 100 CG LYS A 8 -54.691 -78.950 -26.023 1.00 0.00 C ATOM 101 CD LYS A 8 -53.970 -79.751 -24.937 1.00 0.00 C ATOM 102 CE LYS A 8 -54.947 -80.074 -23.805 1.00 0.00 C ATOM 103 NZ LYS A 8 -55.180 -81.546 -23.756 1.00 0.00 N ATOM 0 H LYS A 8 -54.928 -77.438 -27.982 1.00 0.00 H new ATOM 0 HA LYS A 8 -54.510 -75.513 -25.844 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.838 -77.514 -24.414 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.120 -77.384 -25.602 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.592 -79.475 -26.339 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.054 -78.854 -26.902 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.567 -80.672 -25.357 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.125 -79.181 -24.551 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -54.545 -79.726 -22.853 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -55.890 -79.551 -23.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -55.844 -81.767 -22.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -55.581 -81.864 -24.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.278 -82.035 -23.586 1.00 0.00 H new HETATM 117 N NH2 A 9 -52.070 -77.361 -26.929 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.188 -75.761 -41.524 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.502 -75.587 -40.305 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.302 -76.964 -39.669 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.641 -76.830 -38.376 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.456 -77.830 -40.605 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.420 -79.162 -40.114 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.073 -77.820 -42.006 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.308 -78.520 -41.985 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.314 -76.374 -42.446 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.967 -76.357 -43.829 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.689 -77.579 -44.498 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.254 -77.183 -37.252 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.397 -77.639 -37.226 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.484 -76.935 -35.959 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.028 -77.906 -41.730 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.093 -79.701 -40.580 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.692 -76.459 -38.334 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.549 -77.494 -35.980 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.268 -75.871 -35.862 1.00 0.00 H new HETATM 0 H8 A2G A 10 -56.084 -77.262 -35.110 1.00 0.00 H new HETATM 0 H6 A2G A 10 -56.589 -75.517 -44.411 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.364 -75.841 -42.485 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.393 -78.305 -42.706 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.442 -77.432 -40.651 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.272 -77.436 -39.513 1.00 0.00 H new HETATM 0 H15 A2G A 10 -57.108 -77.570 -45.384 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.044 -76.219 -43.733 1.00 0.00 H new