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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.962 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0778 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.114 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0107 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -55.997 -72.043 -42.519 1.00 0.00 C HETATM 2 O ACE A 1 -56.696 -72.712 -41.758 1.00 0.00 O HETATM 3 CH3 ACE A 1 -56.591 -71.407 -43.772 1.00 0.00 C HETATM 0 H1 ACE A 1 -56.469 -70.325 -43.724 1.00 0.00 H new HETATM 0 H2 ACE A 1 -56.078 -71.791 -44.653 1.00 0.00 H new HETATM 0 H3 ACE A 1 -57.652 -71.650 -43.835 1.00 0.00 H new ATOM 7 N PRO A 2 -54.727 -71.844 -42.298 1.00 0.00 N ATOM 8 CA PRO A 2 -54.012 -72.401 -41.118 1.00 0.00 C ATOM 9 C PRO A 2 -54.811 -72.227 -39.830 1.00 0.00 C ATOM 10 O PRO A 2 -55.741 -71.423 -39.769 1.00 0.00 O ATOM 11 CB PRO A 2 -52.697 -71.607 -41.056 1.00 0.00 C ATOM 12 CG PRO A 2 -52.720 -70.631 -42.196 1.00 0.00 C ATOM 13 CD PRO A 2 -53.831 -71.063 -43.149 1.00 0.00 C ATOM 0 HA PRO A 2 -53.853 -73.475 -41.216 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.606 -71.085 -40.103 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.839 -72.275 -41.137 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -52.900 -69.620 -41.831 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -51.758 -70.618 -42.709 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -54.340 -70.205 -43.587 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -53.442 -71.658 -43.975 1.00 0.00 H new ATOM 21 N THR A 3 -54.441 -72.986 -38.803 1.00 0.00 N ATOM 22 CA THR A 3 -55.131 -72.907 -37.521 1.00 0.00 C ATOM 23 C THR A 3 -54.147 -73.091 -36.371 1.00 0.00 C ATOM 24 O THR A 3 -53.662 -74.197 -36.127 1.00 0.00 O ATOM 25 CB THR A 3 -56.217 -73.983 -37.444 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.211 -74.715 -38.650 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.587 -73.326 -37.272 1.00 0.00 C ATOM 0 H THR A 3 -53.674 -73.657 -38.833 1.00 0.00 H new ATOM 0 HA THR A 3 -55.590 -71.922 -37.437 1.00 0.00 H new ATOM 0 HB THR A 3 -56.022 -74.640 -36.596 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.356 -74.097 -37.218 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.596 -72.739 -36.354 1.00 0.00 H new ATOM 0 HG23 THR A 3 -57.787 -72.673 -38.122 1.00 0.00 H new ATOM 34 N THR A 4 -53.854 -72.002 -35.667 1.00 0.00 N ATOM 35 CA THR A 4 -52.926 -72.056 -34.544 1.00 0.00 C ATOM 36 C THR A 4 -53.674 -72.324 -33.242 1.00 0.00 C ATOM 37 O THR A 4 -53.815 -71.435 -32.402 1.00 0.00 O ATOM 38 CB THR A 4 -52.162 -70.735 -34.434 1.00 0.00 C ATOM 39 OG1 THR A 4 -51.791 -70.295 -35.733 1.00 0.00 O ATOM 40 CG2 THR A 4 -50.907 -70.938 -33.583 1.00 0.00 C ATOM 0 H THR A 4 -54.243 -71.078 -35.853 1.00 0.00 H new ATOM 0 HA THR A 4 -52.222 -72.869 -34.718 1.00 0.00 H new ATOM 0 HB THR A 4 -52.798 -69.985 -33.964 1.00 0.00 H new ATOM 0 HG1 THR A 4 -51.303 -69.448 -35.664 1.00 0.00 H new ATOM 0 HG21 THR A 4 -50.364 -69.996 -33.505 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.194 -71.275 -32.587 1.00 0.00 H new ATOM 0 HG23 THR A 4 -50.268 -71.688 -34.050 1.00 0.00 H new ATOM 48 N THR A 5 -54.152 -73.554 -33.082 1.00 0.00 N ATOM 49 CA THR A 5 -54.885 -73.927 -31.878 1.00 0.00 C ATOM 50 C THR A 5 -54.897 -75.443 -31.706 1.00 0.00 C ATOM 51 O THR A 5 -55.915 -76.096 -31.933 1.00 0.00 O ATOM 52 CB THR A 5 -56.323 -73.409 -31.960 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.359 -72.246 -32.774 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.825 -73.069 -30.555 1.00 0.00 C ATOM 0 H THR A 5 -54.046 -74.304 -33.765 1.00 0.00 H new ATOM 0 HA THR A 5 -54.386 -73.479 -31.018 1.00 0.00 H new ATOM 0 HB THR A 5 -56.963 -74.176 -32.395 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.279 -71.913 -32.829 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.849 -72.700 -30.614 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.797 -73.963 -29.932 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.187 -72.301 -30.117 1.00 0.00 H new ATOM 62 N PRO A 6 -53.786 -76.002 -31.312 1.00 0.00 N ATOM 63 CA PRO A 6 -53.647 -77.470 -31.105 1.00 0.00 C ATOM 64 C PRO A 6 -54.321 -77.931 -29.815 1.00 0.00 C ATOM 65 O PRO A 6 -54.163 -79.078 -29.396 1.00 0.00 O ATOM 66 CB PRO A 6 -52.130 -77.706 -31.041 1.00 0.00 C ATOM 67 CG PRO A 6 -51.469 -76.370 -31.220 1.00 0.00 C ATOM 68 CD PRO A 6 -52.539 -75.299 -31.020 1.00 0.00 C ATOM 0 HA PRO A 6 -54.129 -78.036 -31.902 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -51.849 -78.150 -30.086 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -51.815 -78.400 -31.820 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -50.660 -76.243 -30.501 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -51.028 -76.290 -32.213 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -52.528 -74.906 -30.003 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -52.389 -74.452 -31.690 1.00 0.00 H new ATOM 76 N LEU A 7 -55.071 -77.029 -29.190 1.00 0.00 N ATOM 77 CA LEU A 7 -55.790 -77.365 -27.966 1.00 0.00 C ATOM 78 C LEU A 7 -56.907 -76.359 -27.709 1.00 0.00 C ATOM 79 O LEU A 7 -56.866 -75.607 -26.736 1.00 0.00 O ATOM 80 CB LEU A 7 -54.825 -77.373 -26.779 1.00 0.00 C ATOM 81 CG LEU A 7 -53.759 -76.296 -26.981 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.656 -76.833 -27.895 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.396 -75.062 -27.624 1.00 0.00 C ATOM 0 H LEU A 7 -55.196 -76.068 -29.507 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.228 -78.356 -28.084 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.370 -77.191 -25.853 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.355 -78.352 -26.685 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.331 -76.024 -26.016 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.896 -76.065 -28.039 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.201 -77.712 -27.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.084 -77.105 -28.860 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.636 -74.294 -27.768 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.824 -75.334 -28.589 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.182 -74.678 -26.974 1.00 0.00 H new ATOM 95 N LYS A 8 -57.905 -76.353 -28.586 1.00 0.00 N ATOM 96 CA LYS A 8 -59.031 -75.437 -28.443 1.00 0.00 C ATOM 97 C LYS A 8 -60.050 -75.993 -27.453 1.00 0.00 C ATOM 98 O LYS A 8 -60.786 -75.231 -26.826 1.00 0.00 O ATOM 99 CB LYS A 8 -59.702 -75.217 -29.800 1.00 0.00 C ATOM 100 CG LYS A 8 -58.785 -75.730 -30.913 1.00 0.00 C ATOM 101 CD LYS A 8 -58.943 -77.245 -31.047 1.00 0.00 C ATOM 102 CE LYS A 8 -59.909 -77.559 -32.191 1.00 0.00 C ATOM 103 NZ LYS A 8 -60.426 -78.947 -32.038 1.00 0.00 N ATOM 0 H LYS A 8 -57.958 -76.968 -29.398 1.00 0.00 H new ATOM 0 HA LYS A 8 -58.656 -74.486 -28.066 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -60.659 -75.739 -29.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -59.911 -74.157 -29.946 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -59.033 -75.243 -31.856 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -57.748 -75.480 -30.688 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.974 -77.707 -31.238 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -59.318 -77.666 -30.114 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -60.736 -76.849 -32.188 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -59.401 -77.452 -33.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -61.083 -79.161 -32.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -59.632 -79.618 -32.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -60.925 -79.033 -31.130 1.00 0.00 H new HETATM 117 N NH2 A 9 -60.138 -77.282 -27.275 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.457 -76.524 -39.439 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.671 -76.021 -38.383 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.452 -76.932 -38.218 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.634 -76.479 -37.099 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.634 -76.915 -39.510 1.00 0.00 C HETATM 126 O3 A2G A 10 -53.610 -77.895 -39.436 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.550 -77.223 -40.698 1.00 0.00 C HETATM 128 O4 A2G A 10 -55.972 -78.577 -40.630 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.772 -76.304 -40.651 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.711 -76.634 -41.813 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.004 -76.523 -43.040 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.320 -77.299 -36.102 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.690 -78.471 -36.056 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.509 -76.691 -34.962 1.00 0.00 C HETATM 0 HO4 A2G A 10 -56.756 -78.646 -40.046 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -53.905 -78.711 -39.892 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.297 -75.516 -37.081 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.563 -76.313 -35.350 1.00 0.00 H new HETATM 0 H8A A2G A 10 -54.070 -75.872 -34.513 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.313 -77.453 -34.208 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.564 -75.955 -41.810 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.451 -75.265 -40.725 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.008 -77.058 -41.629 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.185 -75.931 -39.642 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.784 -77.950 -38.012 1.00 0.00 H new HETATM 0 H15 A2G A 10 -57.605 -76.736 -43.784 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.107 -77.643 -41.699 1.00 0.00 H new