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 Set 1.1: A 3 THR OG1 : rot 77:sc= -0.099 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.371 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0696 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.114 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0168 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.443 -12.617 -45.831 1.00 0.00 C HETATM 2 O ACE A 1 -28.377 -12.797 -46.611 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.011 -12.952 -46.233 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.399 -12.051 -46.184 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.608 -13.702 -45.553 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.001 -13.342 -47.251 1.00 0.00 H new ATOM 7 N PRO A 2 -27.624 -12.136 -44.631 1.00 0.00 N ATOM 8 CA PRO A 2 -28.963 -11.766 -44.100 1.00 0.00 C ATOM 9 C PRO A 2 -29.786 -10.980 -45.120 1.00 0.00 C ATOM 10 O PRO A 2 -30.993 -10.805 -44.955 1.00 0.00 O ATOM 11 CB PRO A 2 -28.662 -10.903 -42.864 1.00 0.00 C ATOM 12 CG PRO A 2 -27.168 -10.817 -42.744 1.00 0.00 C ATOM 13 CD PRO A 2 -26.571 -11.893 -43.648 1.00 0.00 C ATOM 0 HA PRO A 2 -29.558 -12.648 -43.865 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.098 -9.910 -42.971 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.096 -11.347 -41.968 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.816 -9.829 -43.040 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.857 -10.969 -41.710 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.650 -11.553 -44.122 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.327 -12.797 -43.089 1.00 0.00 H new ATOM 21 N THR A 3 -29.123 -10.511 -46.171 1.00 0.00 N ATOM 22 CA THR A 3 -29.802 -9.747 -47.211 1.00 0.00 C ATOM 23 C THR A 3 -30.355 -10.677 -48.286 1.00 0.00 C ATOM 24 O THR A 3 -31.506 -10.545 -48.703 1.00 0.00 O ATOM 25 CB THR A 3 -28.829 -8.751 -47.846 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.837 -9.460 -48.576 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.161 -7.917 -46.752 1.00 0.00 C ATOM 0 H THR A 3 -28.124 -10.645 -46.325 1.00 0.00 H new ATOM 0 HA THR A 3 -30.631 -9.205 -46.755 1.00 0.00 H new ATOM 0 HB THR A 3 -29.374 -8.090 -48.520 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.213 -9.763 -49.429 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.469 -7.208 -47.206 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.922 -7.373 -46.193 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.615 -8.575 -46.075 1.00 0.00 H new ATOM 35 N THR A 4 -29.528 -11.618 -48.730 1.00 0.00 N ATOM 36 CA THR A 4 -29.945 -12.565 -49.757 1.00 0.00 C ATOM 37 C THR A 4 -29.208 -13.890 -49.595 1.00 0.00 C ATOM 38 O THR A 4 -28.329 -14.022 -48.744 1.00 0.00 O ATOM 39 CB THR A 4 -29.663 -11.988 -51.146 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.706 -10.942 -51.037 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.958 -11.437 -51.744 1.00 0.00 C ATOM 0 H THR A 4 -28.572 -11.745 -48.398 1.00 0.00 H new ATOM 0 HA THR A 4 -31.015 -12.742 -49.648 1.00 0.00 H new ATOM 0 HB THR A 4 -29.272 -12.773 -51.794 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.523 -10.572 -51.926 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.756 -11.026 -52.733 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.691 -12.240 -51.827 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.352 -10.652 -51.099 1.00 0.00 H new ATOM 49 N THR A 5 -29.573 -14.869 -50.417 1.00 0.00 N ATOM 50 CA THR A 5 -28.940 -16.181 -50.355 1.00 0.00 C ATOM 51 C THR A 5 -28.896 -16.821 -51.739 1.00 0.00 C ATOM 52 O THR A 5 -29.693 -16.486 -52.616 1.00 0.00 O ATOM 53 CB THR A 5 -29.711 -17.088 -49.394 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.073 -17.076 -49.759 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.578 -16.563 -47.964 1.00 0.00 C ATOM 0 H THR A 5 -30.298 -14.780 -51.129 1.00 0.00 H new ATOM 0 HA THR A 5 -27.919 -16.055 -49.994 1.00 0.00 H new ATOM 0 HB THR A 5 -29.309 -18.100 -49.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.129 -17.213 -47.285 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.526 -16.548 -47.678 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.984 -15.553 -47.908 1.00 0.00 H new ATOM 62 N PRO A 6 -27.983 -17.731 -51.942 1.00 0.00 N ATOM 63 CA PRO A 6 -27.808 -18.426 -53.245 1.00 0.00 C ATOM 64 C PRO A 6 -29.142 -18.868 -53.842 1.00 0.00 C ATOM 65 O PRO A 6 -30.047 -19.287 -53.120 1.00 0.00 O ATOM 66 CB PRO A 6 -26.929 -19.643 -52.917 1.00 0.00 C ATOM 67 CG PRO A 6 -26.643 -19.593 -51.444 1.00 0.00 C ATOM 68 CD PRO A 6 -27.015 -18.197 -50.951 1.00 0.00 C ATOM 0 HA PRO A 6 -27.360 -17.770 -53.991 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.440 -20.570 -53.180 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.003 -19.616 -53.491 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.219 -20.352 -50.916 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.590 -19.800 -51.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.447 -18.227 -49.951 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.144 -17.543 -50.902 1.00 0.00 H new ATOM 76 N LEU A 7 -29.255 -18.771 -55.163 1.00 0.00 N ATOM 77 CA LEU A 7 -30.483 -19.167 -55.845 1.00 0.00 C ATOM 78 C LEU A 7 -30.642 -20.683 -55.821 1.00 0.00 C ATOM 79 O LEU A 7 -30.054 -21.393 -56.638 1.00 0.00 O ATOM 80 CB LEU A 7 -30.456 -18.677 -57.294 1.00 0.00 C ATOM 81 CG LEU A 7 -31.226 -17.361 -57.402 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.495 -16.273 -56.613 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.322 -16.946 -58.872 1.00 0.00 C ATOM 0 H LEU A 7 -28.519 -18.425 -55.778 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.328 -18.716 -55.325 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.426 -18.536 -57.622 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.900 -19.425 -57.950 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.228 -17.493 -56.994 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.045 -15.335 -56.691 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.426 -16.567 -55.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.492 -16.140 -57.019 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.871 -16.008 -58.950 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.319 -16.815 -59.279 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.844 -17.720 -59.435 1.00 0.00 H new ATOM 95 N LYS A 8 -31.442 -21.175 -54.882 1.00 0.00 N ATOM 96 CA LYS A 8 -31.673 -22.609 -54.761 1.00 0.00 C ATOM 97 C LYS A 8 -32.678 -23.080 -55.808 1.00 0.00 C ATOM 98 O LYS A 8 -33.563 -22.323 -56.205 1.00 0.00 O ATOM 99 CB LYS A 8 -32.199 -22.940 -53.362 1.00 0.00 C ATOM 100 CG LYS A 8 -32.029 -24.435 -53.092 1.00 0.00 C ATOM 101 CD LYS A 8 -30.703 -24.677 -52.370 1.00 0.00 C ATOM 102 CE LYS A 8 -30.886 -24.433 -50.871 1.00 0.00 C ATOM 103 NZ LYS A 8 -29.630 -23.865 -50.304 1.00 0.00 N ATOM 0 H LYS A 8 -31.939 -20.606 -54.197 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.726 -23.124 -54.923 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.659 -22.361 -52.613 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.250 -22.663 -53.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.857 -24.802 -52.486 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.051 -24.989 -54.030 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.363 -25.698 -52.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.935 -24.013 -52.766 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.717 -23.748 -50.702 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -31.135 -25.367 -50.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -29.753 -23.699 -49.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.848 -24.534 -50.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -29.411 -22.965 -50.778 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.594 -24.294 -56.281 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -31.364 -19.361 -49.384 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.394 -18.322 -50.336 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.812 -18.235 -50.904 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.879 -17.205 -51.933 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.787 -17.912 -49.771 1.00 10.00 C HETATM 126 O3 A2G A 10 -35.121 -18.013 -50.251 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.583 -18.902 -48.623 1.00 10.00 C HETATM 128 O4 A2G A 10 -34.013 -20.193 -49.028 1.00 10.00 O HETATM 129 C5 A2G A 10 -32.099 -18.953 -48.252 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.882 -19.972 -47.132 1.00 10.00 C HETATM 131 O6 A2G A 10 -32.721 -19.652 -46.032 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.164 -17.510 -53.195 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.386 -18.661 -53.572 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.216 -16.343 -54.175 1.00 10.00 C HETATM 0 HO4 A2G A 10 -33.252 -20.692 -49.392 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.448 -18.928 -50.119 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.704 -16.232 -51.680 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.981 -15.635 -53.857 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.247 -15.844 -54.198 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.457 -16.715 -55.171 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.838 -19.968 -46.820 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.772 -17.968 -47.918 1.00 10.00 H new HETATM 0 H4 A2G A 10 -34.164 -18.580 -47.759 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.604 -16.899 -49.413 1.00 10.00 H new HETATM 0 H2 A2G A 10 -33.082 -19.190 -51.354 1.00 10.00 H new HETATM 0 H15 A2G A 10 -32.584 -20.306 -45.315 1.00 10.00 H new HETATM 0 H14 A2G A 10 -32.104 -20.977 -47.492 1.00 10.00 H new