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 63:sc= 0.165 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0814 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0575 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.740 -9.767 -47.838 1.00 0.00 C HETATM 2 O ACE A 1 -25.042 -9.922 -46.836 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.334 -10.373 -49.178 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.109 -11.061 -49.516 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.209 -9.578 -49.914 1.00 0.00 H new HETATM 0 H3 ACE A 1 -24.394 -10.913 -49.063 1.00 0.00 H new ATOM 7 N PRO A 2 -26.852 -9.084 -47.810 1.00 0.00 N ATOM 8 CA PRO A 2 -27.375 -8.437 -46.577 1.00 0.00 C ATOM 9 C PRO A 2 -27.992 -9.451 -45.617 1.00 0.00 C ATOM 10 O PRO A 2 -27.467 -9.689 -44.530 1.00 0.00 O ATOM 11 CB PRO A 2 -28.439 -7.449 -47.083 1.00 0.00 C ATOM 12 CG PRO A 2 -28.474 -7.571 -48.579 1.00 0.00 C ATOM 13 CD PRO A 2 -27.733 -8.853 -48.953 1.00 0.00 C ATOM 0 HA PRO A 2 -26.580 -7.950 -46.012 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.414 -7.679 -46.654 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.192 -6.430 -46.785 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.503 -7.605 -48.937 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.003 -6.706 -49.045 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.421 -9.685 -49.104 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.168 -8.735 -49.878 1.00 0.00 H new ATOM 21 N THR A 3 -29.107 -10.045 -46.027 1.00 0.00 N ATOM 22 CA THR A 3 -29.787 -11.031 -45.195 1.00 0.00 C ATOM 23 C THR A 3 -30.542 -12.034 -46.062 1.00 0.00 C ATOM 24 O THR A 3 -31.750 -12.212 -45.913 1.00 0.00 O ATOM 25 CB THR A 3 -30.765 -10.332 -44.250 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.676 -9.550 -45.008 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.992 -9.430 -43.288 1.00 0.00 C ATOM 0 H THR A 3 -29.557 -9.863 -46.924 1.00 0.00 H new ATOM 0 HA THR A 3 -29.037 -11.565 -44.611 1.00 0.00 H new ATOM 0 HB THR A 3 -31.316 -11.079 -43.679 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.210 -10.136 -45.583 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.690 -8.932 -42.615 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.294 -10.032 -42.706 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.440 -8.681 -43.856 1.00 0.00 H new ATOM 35 N THR A 4 -29.821 -12.687 -46.968 1.00 0.00 N ATOM 36 CA THR A 4 -30.434 -13.670 -47.854 1.00 0.00 C ATOM 37 C THR A 4 -29.422 -14.742 -48.247 1.00 0.00 C ATOM 38 O THR A 4 -28.340 -14.830 -47.666 1.00 0.00 O ATOM 39 CB THR A 4 -30.965 -12.980 -49.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.015 -11.577 -48.896 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.367 -13.501 -49.430 1.00 0.00 C ATOM 0 H THR A 4 -28.819 -12.555 -47.107 1.00 0.00 H new ATOM 0 HA THR A 4 -31.260 -14.144 -47.324 1.00 0.00 H new ATOM 0 HB THR A 4 -30.303 -13.194 -49.952 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.353 -11.133 -49.702 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.744 -13.009 -50.327 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.326 -14.577 -49.597 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.032 -13.289 -48.593 1.00 0.00 H new ATOM 49 N THR A 5 -29.781 -15.552 -49.237 1.00 0.00 N ATOM 50 CA THR A 5 -28.895 -16.616 -49.698 1.00 0.00 C ATOM 51 C THR A 5 -29.085 -16.860 -51.192 1.00 0.00 C ATOM 52 O THR A 5 -30.132 -16.545 -51.757 1.00 0.00 O ATOM 53 CB THR A 5 -29.185 -17.907 -48.928 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.560 -18.202 -49.044 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.843 -17.716 -47.449 1.00 0.00 C ATOM 0 H THR A 5 -30.671 -15.494 -49.732 1.00 0.00 H new ATOM 0 HA THR A 5 -27.865 -16.309 -49.519 1.00 0.00 H new ATOM 0 HB THR A 5 -28.584 -18.719 -49.336 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.051 -18.638 -46.905 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.787 -17.467 -47.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.447 -16.908 -47.037 1.00 0.00 H new ATOM 62 N PRO A 6 -28.091 -17.414 -51.832 1.00 0.00 N ATOM 63 CA PRO A 6 -28.122 -17.690 -53.293 1.00 0.00 C ATOM 64 C PRO A 6 -29.448 -18.308 -53.730 1.00 0.00 C ATOM 65 O PRO A 6 -30.054 -19.086 -52.994 1.00 0.00 O ATOM 66 CB PRO A 6 -26.962 -18.672 -53.523 1.00 0.00 C ATOM 67 CG PRO A 6 -26.323 -18.916 -52.187 1.00 0.00 C ATOM 68 CD PRO A 6 -26.827 -17.837 -51.232 1.00 0.00 C ATOM 0 HA PRO A 6 -28.023 -16.774 -53.876 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.326 -19.605 -53.953 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.240 -18.258 -54.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.580 -19.908 -51.815 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.237 -18.878 -52.269 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.972 -18.228 -50.225 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.123 -17.009 -51.154 1.00 0.00 H new ATOM 76 N LEU A 7 -29.892 -17.955 -54.933 1.00 0.00 N ATOM 77 CA LEU A 7 -31.145 -18.482 -55.458 1.00 0.00 C ATOM 78 C LEU A 7 -30.997 -19.957 -55.818 1.00 0.00 C ATOM 79 O LEU A 7 -29.955 -20.564 -55.571 1.00 0.00 O ATOM 80 CB LEU A 7 -31.565 -17.692 -56.699 1.00 0.00 C ATOM 81 CG LEU A 7 -32.209 -16.373 -56.272 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.300 -15.663 -55.267 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.405 -15.480 -57.499 1.00 0.00 C ATOM 0 H LEU A 7 -29.406 -17.311 -55.557 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.910 -18.382 -54.688 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.698 -17.498 -57.330 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.267 -18.276 -57.294 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.175 -16.574 -55.810 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.759 -14.722 -54.962 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.159 -16.298 -54.392 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.334 -15.462 -55.729 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.864 -14.539 -57.195 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.438 -15.279 -57.961 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.052 -15.984 -58.216 1.00 0.00 H new ATOM 95 N LYS A 8 -32.046 -20.528 -56.402 1.00 0.00 N ATOM 96 CA LYS A 8 -32.021 -21.932 -56.791 1.00 0.00 C ATOM 97 C LYS A 8 -33.107 -22.223 -57.821 1.00 0.00 C ATOM 98 O LYS A 8 -33.238 -21.498 -58.808 1.00 0.00 O ATOM 99 CB LYS A 8 -32.231 -22.819 -55.561 1.00 0.00 C ATOM 100 CG LYS A 8 -31.979 -24.280 -55.936 1.00 0.00 C ATOM 101 CD LYS A 8 -30.718 -24.780 -55.229 1.00 0.00 C ATOM 102 CE LYS A 8 -30.982 -24.879 -53.725 1.00 0.00 C ATOM 103 NZ LYS A 8 -30.970 -26.311 -53.312 1.00 0.00 N ATOM 0 H LYS A 8 -32.918 -20.043 -56.615 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.049 -22.149 -57.234 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.555 -22.516 -54.761 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.246 -22.700 -55.183 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.835 -24.892 -55.651 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.865 -24.374 -57.016 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.429 -25.754 -55.623 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.888 -24.100 -55.419 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.222 -24.324 -53.174 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -31.944 -24.428 -53.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.149 -26.379 -52.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.710 -26.827 -53.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.042 -26.727 -53.529 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.899 -23.245 -57.650 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.223 -20.502 -49.257 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.705 -19.331 -49.876 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.196 -19.521 -50.167 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.726 -18.351 -50.857 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.940 -19.738 -48.848 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.286 -20.099 -49.118 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.260 -20.858 -48.057 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.463 -22.096 -48.721 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.760 -20.573 -47.955 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.069 -21.710 -47.200 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.533 -21.737 -45.857 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.356 -18.466 -52.020 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.531 -19.547 -52.584 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.889 -17.173 -52.627 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.789 -22.205 -49.424 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.342 -21.066 -49.266 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.611 -17.428 -50.439 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.604 -16.717 -51.942 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.062 -16.484 -52.800 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.383 -17.392 -53.574 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.988 -21.570 -47.220 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.602 -19.634 -47.425 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.688 -20.908 -47.056 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.921 -18.818 -48.264 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.334 -20.391 -50.809 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.092 -22.466 -45.373 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.276 -22.663 -47.687 1.00 10.00 H new