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= -0.411 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.086 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.116 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.101 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.676 -73.406 -41.977 1.00 0.00 C HETATM 2 O ACE A 1 -51.166 -73.129 -40.891 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.606 -74.822 -42.538 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.616 -75.209 -42.677 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.087 -74.808 -43.497 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.065 -75.463 -41.842 1.00 0.00 H new ATOM 7 N PRO A 2 -52.296 -72.512 -42.700 1.00 0.00 N ATOM 8 CA PRO A 2 -52.443 -71.093 -42.282 1.00 0.00 C ATOM 9 C PRO A 2 -53.501 -70.924 -41.193 1.00 0.00 C ATOM 10 O PRO A 2 -54.138 -69.876 -41.090 1.00 0.00 O ATOM 11 CB PRO A 2 -52.861 -70.355 -43.565 1.00 0.00 C ATOM 12 CG PRO A 2 -52.928 -71.381 -44.657 1.00 0.00 C ATOM 13 CD PRO A 2 -52.923 -72.758 -43.996 1.00 0.00 C ATOM 0 HA PRO A 2 -51.520 -70.705 -41.852 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -53.827 -69.868 -43.433 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -52.142 -69.574 -43.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -53.830 -71.246 -45.255 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -52.079 -71.277 -45.333 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -53.933 -73.153 -43.885 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -52.360 -73.483 -44.583 1.00 0.00 H new ATOM 21 N THR A 3 -53.681 -71.963 -40.384 1.00 0.00 N ATOM 22 CA THR A 3 -54.663 -71.920 -39.307 1.00 0.00 C ATOM 23 C THR A 3 -54.146 -72.662 -38.079 1.00 0.00 C ATOM 24 O THR A 3 -53.570 -73.744 -38.193 1.00 0.00 O ATOM 25 CB THR A 3 -55.976 -72.553 -39.773 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.705 -73.853 -40.252 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.578 -71.724 -40.908 1.00 0.00 C ATOM 0 H THR A 3 -53.164 -72.839 -40.453 1.00 0.00 H new ATOM 0 HA THR A 3 -54.836 -70.877 -39.040 1.00 0.00 H new ATOM 0 HB THR A 3 -56.679 -72.590 -38.941 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.512 -72.180 -41.235 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.772 -70.711 -40.555 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.879 -71.689 -41.744 1.00 0.00 H new ATOM 34 N THR A 4 -54.355 -72.074 -36.907 1.00 0.00 N ATOM 35 CA THR A 4 -53.905 -72.689 -35.664 1.00 0.00 C ATOM 36 C THR A 4 -55.003 -73.568 -35.072 1.00 0.00 C ATOM 37 O THR A 4 -56.171 -73.180 -35.038 1.00 0.00 O ATOM 38 CB THR A 4 -53.518 -71.605 -34.654 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.069 -72.218 -33.454 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.733 -70.725 -34.357 1.00 0.00 C ATOM 0 H THR A 4 -54.830 -71.179 -36.791 1.00 0.00 H new ATOM 0 HA THR A 4 -53.036 -73.310 -35.883 1.00 0.00 H new ATOM 0 HB THR A 4 -52.720 -70.989 -35.068 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.819 -71.526 -32.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.457 -69.954 -33.638 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.076 -70.255 -35.279 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.533 -71.338 -33.942 1.00 0.00 H new ATOM 48 N THR A 5 -54.620 -74.753 -34.609 1.00 0.00 N ATOM 49 CA THR A 5 -55.580 -75.680 -34.021 1.00 0.00 C ATOM 50 C THR A 5 -55.895 -75.284 -32.582 1.00 0.00 C ATOM 51 O THR A 5 -55.127 -74.565 -31.942 1.00 0.00 O ATOM 52 CB THR A 5 -55.020 -77.102 -34.051 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.212 -77.712 -32.781 1.00 0.00 O ATOM 54 CG2 THR A 5 -53.526 -77.058 -34.377 1.00 0.00 C ATOM 0 H THR A 5 -53.658 -75.093 -34.629 1.00 0.00 H new ATOM 0 HA THR A 5 -56.499 -75.641 -34.606 1.00 0.00 H new ATOM 0 HB THR A 5 -55.539 -77.681 -34.815 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.855 -78.624 -32.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 -53.128 -78.073 -34.398 1.00 0.00 H new ATOM 0 HG22 THR A 5 -53.380 -76.591 -35.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -53.004 -76.479 -33.615 1.00 0.00 H new ATOM 62 N PRO A 6 -57.005 -75.742 -32.070 1.00 0.00 N ATOM 63 CA PRO A 6 -57.444 -75.437 -30.682 1.00 0.00 C ATOM 64 C PRO A 6 -56.301 -75.569 -29.678 1.00 0.00 C ATOM 65 O PRO A 6 -55.297 -76.230 -29.949 1.00 0.00 O ATOM 66 CB PRO A 6 -58.545 -76.470 -30.392 1.00 0.00 C ATOM 67 CG PRO A 6 -58.685 -77.319 -31.621 1.00 0.00 C ATOM 68 CD PRO A 6 -57.964 -76.601 -32.760 1.00 0.00 C ATOM 0 HA PRO A 6 -57.794 -74.409 -30.589 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.282 -77.082 -29.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.487 -75.974 -30.157 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.253 -78.306 -31.456 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.737 -77.468 -31.866 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.465 -77.305 -33.426 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.656 -76.021 -33.370 1.00 0.00 H new ATOM 76 N LEU A 7 -56.459 -74.935 -28.522 1.00 0.00 N ATOM 77 CA LEU A 7 -55.434 -74.988 -27.486 1.00 0.00 C ATOM 78 C LEU A 7 -55.464 -76.335 -26.771 1.00 0.00 C ATOM 79 O LEU A 7 -54.420 -76.911 -26.467 1.00 0.00 O ATOM 80 CB LEU A 7 -55.658 -73.865 -26.472 1.00 0.00 C ATOM 81 CG LEU A 7 -54.468 -73.799 -25.512 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.213 -73.384 -26.283 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.756 -72.771 -24.416 1.00 0.00 C ATOM 0 H LEU A 7 -57.281 -74.382 -28.279 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.460 -74.862 -27.958 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.775 -72.912 -26.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.578 -74.041 -25.915 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.309 -74.778 -25.061 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.365 -73.337 -25.600 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.008 -74.115 -27.065 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.370 -72.404 -26.734 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.909 -72.723 -23.731 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.914 -71.792 -24.868 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.650 -73.065 -23.867 1.00 0.00 H new ATOM 95 N LYS A 8 -56.668 -76.833 -26.505 1.00 0.00 N ATOM 96 CA LYS A 8 -56.821 -78.113 -25.826 1.00 0.00 C ATOM 97 C LYS A 8 -56.715 -79.265 -26.821 1.00 0.00 C ATOM 98 O LYS A 8 -55.818 -80.100 -26.712 1.00 0.00 O ATOM 99 CB LYS A 8 -58.178 -78.170 -25.120 1.00 0.00 C ATOM 100 CG LYS A 8 -58.174 -77.212 -23.928 1.00 0.00 C ATOM 101 CD LYS A 8 -58.051 -78.011 -22.630 1.00 0.00 C ATOM 102 CE LYS A 8 -57.939 -77.049 -21.446 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.620 -77.234 -20.777 1.00 0.00 N ATOM 0 H LYS A 8 -57.545 -76.373 -26.748 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.023 -78.210 -25.090 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -58.973 -77.899 -25.815 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -58.382 -79.186 -24.783 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -57.345 -76.510 -24.015 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -59.091 -76.623 -23.919 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -58.919 -78.658 -22.505 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -57.175 -78.658 -22.671 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -58.043 -76.020 -21.789 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -58.747 -77.232 -20.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.544 -76.580 -19.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.538 -78.213 -20.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -55.856 -77.038 -21.455 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.582 -79.358 -27.792 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.631 -74.777 -39.313 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.221 -74.786 -39.330 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.757 -76.181 -39.751 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.301 -76.252 -39.734 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.282 -76.481 -41.156 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.015 -77.838 -41.481 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.791 -76.233 -41.201 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.455 -77.214 -40.419 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.096 -74.843 -40.643 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.607 -74.603 -40.648 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.203 -75.369 -41.685 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.666 -77.149 -38.986 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.253 -77.964 -38.274 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.142 -77.075 -38.996 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.510 -76.909 -39.489 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.790 -78.389 -41.246 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.761 -75.603 -40.306 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.777 -77.219 -40.013 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.823 -76.099 -38.631 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.736 -77.854 -38.351 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.818 -73.544 -40.796 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.606 -74.088 -41.258 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.139 -76.294 -42.232 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.786 -75.830 -41.876 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.147 -76.920 -39.051 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.171 -75.218 -41.688 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.034 -74.881 -39.684 1.00 0.00 H new