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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0827 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0504 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.751 -6.883 -46.604 1.00 0.00 C HETATM 2 O ACE A 1 -28.772 -7.279 -45.439 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.764 -5.809 -47.048 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.123 -6.207 -47.835 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.311 -4.946 -47.428 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.151 -5.505 -46.200 1.00 0.00 H new ATOM 7 N PRO A 2 -29.564 -7.352 -47.512 1.00 0.00 N ATOM 8 CA PRO A 2 -30.578 -8.401 -47.226 1.00 0.00 C ATOM 9 C PRO A 2 -29.948 -9.786 -47.094 1.00 0.00 C ATOM 10 O PRO A 2 -28.824 -10.011 -47.543 1.00 0.00 O ATOM 11 CB PRO A 2 -31.533 -8.350 -48.430 1.00 0.00 C ATOM 12 CG PRO A 2 -31.025 -7.274 -49.345 1.00 0.00 C ATOM 13 CD PRO A 2 -29.602 -6.933 -48.912 1.00 0.00 C ATOM 0 HA PRO A 2 -31.083 -8.222 -46.277 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.560 -9.312 -48.942 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -32.551 -8.133 -48.106 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.039 -7.614 -50.381 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -31.663 -6.392 -49.290 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.862 -7.464 -49.511 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.394 -5.868 -49.019 1.00 0.00 H new ATOM 21 N THR A 3 -30.679 -10.706 -46.476 1.00 0.00 N ATOM 22 CA THR A 3 -30.181 -12.065 -46.290 1.00 0.00 C ATOM 23 C THR A 3 -30.545 -12.937 -47.488 1.00 0.00 C ATOM 24 O THR A 3 -31.722 -13.150 -47.778 1.00 0.00 O ATOM 25 CB THR A 3 -30.777 -12.671 -45.017 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.809 -11.683 -43.996 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.917 -13.851 -44.561 1.00 0.00 C ATOM 0 H THR A 3 -31.611 -10.539 -46.098 1.00 0.00 H new ATOM 0 HA THR A 3 -29.096 -12.025 -46.199 1.00 0.00 H new ATOM 0 HB THR A 3 -31.790 -13.020 -45.219 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.192 -12.068 -43.180 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.342 -14.282 -43.654 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.892 -14.608 -45.345 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.903 -13.505 -44.358 1.00 0.00 H new ATOM 35 N THR A 4 -29.527 -13.438 -48.180 1.00 0.00 N ATOM 36 CA THR A 4 -29.751 -14.285 -49.346 1.00 0.00 C ATOM 37 C THR A 4 -28.602 -15.273 -49.519 1.00 0.00 C ATOM 38 O THR A 4 -27.497 -15.048 -49.022 1.00 0.00 O ATOM 39 CB THR A 4 -29.879 -13.422 -50.603 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.976 -12.054 -50.228 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.132 -13.830 -51.379 1.00 0.00 C ATOM 0 H THR A 4 -28.546 -13.274 -47.956 1.00 0.00 H new ATOM 0 HA THR A 4 -30.675 -14.843 -49.194 1.00 0.00 H new ATOM 0 HB THR A 4 -29.002 -13.565 -51.234 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.057 -11.499 -51.032 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.222 -13.215 -52.274 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.057 -14.879 -51.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.011 -13.688 -50.751 1.00 0.00 H new ATOM 49 N THR A 5 -28.868 -16.365 -50.227 1.00 0.00 N ATOM 50 CA THR A 5 -27.848 -17.381 -50.459 1.00 0.00 C ATOM 51 C THR A 5 -28.075 -18.070 -51.801 1.00 0.00 C ATOM 52 O THR A 5 -29.185 -18.070 -52.333 1.00 0.00 O ATOM 53 CB THR A 5 -27.879 -18.420 -49.337 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.139 -18.362 -48.705 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.795 -18.104 -48.307 1.00 0.00 C ATOM 0 H THR A 5 -29.775 -16.569 -50.648 1.00 0.00 H new ATOM 0 HA THR A 5 -26.873 -16.894 -50.474 1.00 0.00 H new ATOM 0 HB THR A 5 -27.704 -19.412 -49.753 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.822 -18.848 -47.510 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.818 -18.124 -48.789 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.971 -17.114 -47.886 1.00 0.00 H new ATOM 62 N PRO A 6 -27.045 -18.655 -52.349 1.00 0.00 N ATOM 63 CA PRO A 6 -27.109 -19.348 -53.663 1.00 0.00 C ATOM 64 C PRO A 6 -28.350 -20.231 -53.783 1.00 0.00 C ATOM 65 O PRO A 6 -28.248 -21.426 -54.059 1.00 0.00 O ATOM 66 CB PRO A 6 -25.829 -20.197 -53.713 1.00 0.00 C ATOM 67 CG PRO A 6 -25.093 -19.957 -52.428 1.00 0.00 C ATOM 68 CD PRO A 6 -25.703 -18.719 -51.774 1.00 0.00 C ATOM 0 HA PRO A 6 -27.177 -18.639 -54.488 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.071 -21.254 -53.827 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.214 -19.917 -54.568 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.180 -20.821 -51.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.030 -19.806 -52.617 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.736 -18.813 -50.689 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.127 -17.821 -51.999 1.00 0.00 H new ATOM 76 N LEU A 7 -29.518 -19.634 -53.572 1.00 0.00 N ATOM 77 CA LEU A 7 -30.771 -20.371 -53.673 1.00 0.00 C ATOM 78 C LEU A 7 -31.131 -20.620 -55.135 1.00 0.00 C ATOM 79 O LEU A 7 -30.924 -21.715 -55.657 1.00 0.00 O ATOM 80 CB LEU A 7 -31.896 -19.587 -52.995 1.00 0.00 C ATOM 81 CG LEU A 7 -32.986 -20.553 -52.531 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.461 -21.396 -53.715 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.421 -21.474 -51.445 1.00 0.00 C ATOM 0 H LEU A 7 -29.623 -18.648 -53.332 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.646 -21.331 -53.173 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.503 -19.030 -52.144 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.314 -18.857 -53.689 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.826 -19.986 -52.129 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.238 -22.084 -53.383 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.862 -20.742 -54.489 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.622 -21.963 -54.118 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.197 -22.164 -51.113 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.581 -22.040 -51.848 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.082 -20.875 -50.600 1.00 0.00 H new ATOM 95 N LYS A 8 -31.670 -19.597 -55.788 1.00 0.00 N ATOM 96 CA LYS A 8 -32.054 -19.715 -57.190 1.00 0.00 C ATOM 97 C LYS A 8 -30.830 -19.598 -58.093 1.00 0.00 C ATOM 98 O LYS A 8 -30.471 -20.553 -58.781 1.00 0.00 O ATOM 99 CB LYS A 8 -33.062 -18.623 -57.550 1.00 0.00 C ATOM 100 CG LYS A 8 -33.929 -19.092 -58.719 1.00 0.00 C ATOM 101 CD LYS A 8 -35.128 -19.879 -58.185 1.00 0.00 C ATOM 102 CE LYS A 8 -36.287 -18.919 -57.910 1.00 0.00 C ATOM 103 NZ LYS A 8 -37.401 -19.661 -57.255 1.00 0.00 N ATOM 0 H LYS A 8 -31.850 -18.683 -55.373 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.510 -20.693 -57.340 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.689 -18.394 -56.688 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.539 -17.705 -57.817 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.272 -18.234 -59.297 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.342 -19.716 -59.393 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.432 -20.635 -58.909 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.853 -20.405 -57.271 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.953 -18.103 -57.269 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -36.632 -18.472 -58.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -38.189 -19.009 -57.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -37.725 -20.425 -57.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -37.067 -20.067 -56.358 1.00 0.00 H new HETATM 117 N NH2 A 9 -30.164 -18.476 -58.130 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.285 -20.664 -48.350 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.845 -19.546 -49.002 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.286 -19.380 -48.514 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.922 -18.263 -49.201 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.278 -19.134 -47.004 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.611 -19.164 -46.513 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.456 -20.224 -46.313 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.139 -21.465 -46.411 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.090 -20.339 -46.992 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.278 -21.456 -46.332 1.00 10.00 C HETATM 131 O6 A2G A 10 -27.201 -20.888 -45.601 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.064 -18.424 -49.862 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.649 -19.505 -49.937 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.605 -17.192 -50.581 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.925 -21.889 -47.268 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -32.810 -20.057 -46.161 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.484 -17.342 -49.174 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.786 -16.398 -49.856 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.877 -16.852 -51.317 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.539 -17.445 -51.084 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.897 -22.140 -47.090 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.555 -19.394 -46.898 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.320 -19.966 -45.263 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.835 -18.160 -46.797 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.851 -20.286 -48.732 1.00 10.00 H new HETATM 0 H15 A2G A 10 -26.681 -21.602 -45.176 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.915 -22.040 -45.668 1.00 10.00 H new