USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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= -0.271 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= -0.143 (180deg=-0.846) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0761 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.0931 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.013 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.177 -8.381 -44.689 1.00 0.00 C HETATM 2 O ACE A 1 -30.833 -7.622 -45.596 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.647 -8.720 -44.466 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.792 -9.795 -44.569 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.945 -8.408 -43.465 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.257 -8.200 -45.205 1.00 0.00 H new ATOM 7 N PRO A 2 -30.314 -8.931 -43.880 1.00 0.00 N ATOM 8 CA PRO A 2 -28.848 -8.694 -43.976 1.00 0.00 C ATOM 9 C PRO A 2 -28.349 -8.765 -45.417 1.00 0.00 C ATOM 10 O PRO A 2 -27.782 -7.805 -45.936 1.00 0.00 O ATOM 11 CB PRO A 2 -28.221 -9.811 -43.126 1.00 0.00 C ATOM 12 CG PRO A 2 -29.352 -10.638 -42.587 1.00 0.00 C ATOM 13 CD PRO A 2 -30.639 -9.841 -42.784 1.00 0.00 C ATOM 0 HA PRO A 2 -28.580 -7.697 -43.627 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.549 -10.422 -43.728 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.629 -9.391 -42.313 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.410 -11.594 -43.108 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.196 -10.859 -41.531 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.478 -10.490 -43.037 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.917 -9.298 -41.881 1.00 0.00 H new ATOM 21 N THR A 3 -28.566 -9.911 -46.056 1.00 0.00 N ATOM 22 CA THR A 3 -28.136 -10.097 -47.437 1.00 0.00 C ATOM 23 C THR A 3 -29.042 -11.093 -48.152 1.00 0.00 C ATOM 24 O THR A 3 -30.266 -10.956 -48.137 1.00 0.00 O ATOM 25 CB THR A 3 -26.692 -10.602 -47.470 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.908 -9.850 -46.554 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.124 -10.442 -48.881 1.00 0.00 C ATOM 0 H THR A 3 -29.033 -10.718 -45.643 1.00 0.00 H new ATOM 0 HA THR A 3 -28.197 -9.137 -47.949 1.00 0.00 H new ATOM 0 HB THR A 3 -26.669 -11.655 -47.190 1.00 0.00 H new ATOM 0 HG1 THR A 3 -24.983 -10.173 -46.573 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.095 -10.802 -48.902 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.725 -11.020 -49.583 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.146 -9.390 -49.165 1.00 0.00 H new ATOM 35 N THR A 4 -28.434 -12.096 -48.777 1.00 0.00 N ATOM 36 CA THR A 4 -29.197 -13.110 -49.495 1.00 0.00 C ATOM 37 C THR A 4 -28.455 -14.443 -49.490 1.00 0.00 C ATOM 38 O THR A 4 -27.456 -14.605 -48.788 1.00 0.00 O ATOM 39 CB THR A 4 -29.435 -12.661 -50.939 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.133 -11.279 -51.058 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.898 -12.901 -51.316 1.00 0.00 C ATOM 0 H THR A 4 -27.423 -12.228 -48.801 1.00 0.00 H new ATOM 0 HA THR A 4 -30.156 -13.239 -48.993 1.00 0.00 H new ATOM 0 HB THR A 4 -28.792 -13.233 -51.609 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.283 -10.990 -51.982 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.066 -12.581 -52.344 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.128 -13.963 -51.224 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.544 -12.331 -50.648 1.00 0.00 H new ATOM 49 N THR A 5 -28.948 -15.392 -50.278 1.00 0.00 N ATOM 50 CA THR A 5 -28.323 -16.708 -50.356 1.00 0.00 C ATOM 51 C THR A 5 -28.496 -17.302 -51.750 1.00 0.00 C ATOM 52 O THR A 5 -29.420 -16.944 -52.480 1.00 0.00 O ATOM 53 CB THR A 5 -28.947 -17.645 -49.318 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.351 -17.576 -49.437 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.548 -17.200 -47.911 1.00 0.00 C ATOM 0 H THR A 5 -29.772 -15.277 -50.868 1.00 0.00 H new ATOM 0 HA THR A 5 -27.258 -16.597 -50.151 1.00 0.00 H new ATOM 0 HB THR A 5 -28.597 -18.663 -49.487 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.995 -17.870 -47.177 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.463 -17.228 -47.815 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.902 -16.184 -47.737 1.00 0.00 H new ATOM 62 N PRO A 6 -27.623 -18.197 -52.125 1.00 0.00 N ATOM 63 CA PRO A 6 -27.662 -18.860 -53.456 1.00 0.00 C ATOM 64 C PRO A 6 -29.074 -19.301 -53.834 1.00 0.00 C ATOM 65 O PRO A 6 -29.750 -19.983 -53.063 1.00 0.00 O ATOM 66 CB PRO A 6 -26.734 -20.076 -53.307 1.00 0.00 C ATOM 67 CG PRO A 6 -26.209 -20.058 -51.901 1.00 0.00 C ATOM 68 CD PRO A 6 -26.502 -18.676 -51.319 1.00 0.00 C ATOM 0 HA PRO A 6 -27.347 -18.183 -54.250 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.276 -21.001 -53.504 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.915 -20.027 -54.025 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.686 -20.835 -51.304 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.138 -20.260 -51.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.763 -18.733 -50.262 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.639 -18.015 -51.399 1.00 0.00 H new ATOM 76 N LEU A 7 -29.514 -18.904 -55.024 1.00 0.00 N ATOM 77 CA LEU A 7 -30.846 -19.265 -55.494 1.00 0.00 C ATOM 78 C LEU A 7 -30.904 -20.745 -55.858 1.00 0.00 C ATOM 79 O LEU A 7 -29.931 -21.309 -56.358 1.00 0.00 O ATOM 80 CB LEU A 7 -31.214 -18.422 -56.717 1.00 0.00 C ATOM 81 CG LEU A 7 -30.853 -16.960 -56.458 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.567 -16.610 -57.209 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.989 -16.059 -56.948 1.00 0.00 C ATOM 0 H LEU A 7 -28.972 -18.337 -55.676 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.558 -19.072 -54.692 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.684 -18.788 -57.596 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.280 -18.512 -56.927 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.703 -16.808 -55.389 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.310 -15.567 -57.024 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.757 -17.251 -56.861 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.717 -16.763 -58.278 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.732 -15.016 -56.763 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.139 -16.212 -58.017 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.906 -16.307 -56.413 1.00 0.00 H new ATOM 95 N LYS A 8 -32.051 -21.367 -55.602 1.00 0.00 N ATOM 96 CA LYS A 8 -32.223 -22.783 -55.906 1.00 0.00 C ATOM 97 C LYS A 8 -32.491 -22.983 -57.394 1.00 0.00 C ATOM 98 O LYS A 8 -31.688 -23.600 -58.093 1.00 0.00 O ATOM 99 CB LYS A 8 -33.389 -23.353 -55.095 1.00 0.00 C ATOM 100 CG LYS A 8 -32.865 -24.410 -54.122 1.00 0.00 C ATOM 101 CD LYS A 8 -34.031 -24.981 -53.311 1.00 0.00 C ATOM 102 CE LYS A 8 -34.330 -26.406 -53.780 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.149 -27.275 -53.512 1.00 0.00 N ATOM 0 H LYS A 8 -32.868 -20.918 -55.189 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.305 -23.307 -55.640 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.889 -22.555 -54.547 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.129 -23.793 -55.763 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.364 -25.208 -54.670 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.125 -23.969 -53.454 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.784 -24.981 -52.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.914 -24.354 -53.433 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.206 -26.795 -53.261 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.563 -26.409 -54.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.472 -28.229 -53.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.557 -27.329 -54.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.593 -26.874 -52.730 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.579 -22.493 -57.924 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.591 -19.890 -49.249 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.806 -18.757 -50.060 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.310 -18.621 -50.302 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.577 -17.488 -51.180 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.019 -18.424 -48.960 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.424 -18.483 -49.153 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.591 -19.528 -47.991 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.118 -20.772 -48.427 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.064 -19.607 -47.950 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.630 -20.737 -47.013 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.357 -20.648 -45.797 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.094 -17.666 -52.392 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.378 -18.775 -52.844 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.267 -16.410 -53.240 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.442 -21.247 -48.954 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.746 -19.384 -48.942 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.364 -16.544 -50.859 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.932 -15.714 -52.728 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.297 -15.938 -53.393 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.696 -16.679 -54.205 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.560 -20.670 -46.815 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.659 -18.660 -47.592 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.970 -19.303 -46.994 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.750 -17.452 -48.546 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.683 -19.526 -50.782 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.081 -21.372 -45.197 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.807 -21.703 -47.485 1.00 10.00 H new