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= -0.196 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -1.06 (180deg=-1.78) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0838 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.103 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00989 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.464 -8.885 -44.926 1.00 0.00 C HETATM 2 O ACE A 1 -31.146 -8.062 -45.785 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.897 -9.397 -44.826 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.908 -10.478 -44.966 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.302 -9.154 -43.844 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.507 -8.925 -45.597 1.00 0.00 H new ATOM 7 N PRO A 2 -30.604 -9.359 -44.067 1.00 0.00 N ATOM 8 CA PRO A 2 -29.174 -8.952 -44.043 1.00 0.00 C ATOM 9 C PRO A 2 -28.565 -8.919 -45.443 1.00 0.00 C ATOM 10 O PRO A 2 -27.994 -7.910 -45.858 1.00 0.00 O ATOM 11 CB PRO A 2 -28.485 -10.018 -43.175 1.00 0.00 C ATOM 12 CG PRO A 2 -29.548 -10.987 -42.745 1.00 0.00 C ATOM 13 CD PRO A 2 -30.902 -10.336 -43.021 1.00 0.00 C ATOM 0 HA PRO A 2 -29.051 -7.943 -43.650 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.703 -10.528 -43.738 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.007 -9.560 -42.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.455 -11.925 -43.292 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.445 -11.224 -41.686 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.639 -11.067 -43.353 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.307 -9.858 -42.129 1.00 0.00 H new ATOM 21 N THR A 3 -28.692 -10.027 -46.164 1.00 0.00 N ATOM 22 CA THR A 3 -28.151 -10.113 -47.515 1.00 0.00 C ATOM 23 C THR A 3 -28.965 -11.091 -48.357 1.00 0.00 C ATOM 24 O THR A 3 -30.174 -10.927 -48.521 1.00 0.00 O ATOM 25 CB THR A 3 -26.692 -10.571 -47.467 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.972 -9.753 -46.555 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.071 -10.456 -48.859 1.00 0.00 C ATOM 0 H THR A 3 -29.161 -10.872 -45.839 1.00 0.00 H new ATOM 0 HA THR A 3 -28.206 -9.124 -47.971 1.00 0.00 H new ATOM 0 HB THR A 3 -26.648 -11.609 -47.139 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.037 -10.045 -46.521 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.032 -10.783 -48.822 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.624 -11.084 -49.557 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.114 -9.419 -49.192 1.00 0.00 H new ATOM 35 N THR A 4 -28.294 -12.108 -48.888 1.00 0.00 N ATOM 36 CA THR A 4 -28.965 -13.106 -49.712 1.00 0.00 C ATOM 37 C THR A 4 -28.260 -14.454 -49.602 1.00 0.00 C ATOM 38 O THR A 4 -27.271 -14.591 -48.881 1.00 0.00 O ATOM 39 CB THR A 4 -28.980 -12.654 -51.174 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.214 -11.466 -51.307 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.420 -12.388 -51.615 1.00 0.00 C ATOM 0 H THR A 4 -27.293 -12.262 -48.764 1.00 0.00 H new ATOM 0 HA THR A 4 -29.989 -13.214 -49.355 1.00 0.00 H new ATOM 0 HB THR A 4 -28.551 -13.436 -51.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.221 -11.176 -52.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.428 -12.066 -52.656 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.006 -13.301 -51.513 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.853 -11.607 -50.991 1.00 0.00 H new ATOM 49 N THR A 5 -28.776 -15.447 -50.319 1.00 0.00 N ATOM 50 CA THR A 5 -28.187 -16.782 -50.292 1.00 0.00 C ATOM 51 C THR A 5 -28.372 -17.475 -51.638 1.00 0.00 C ATOM 52 O THR A 5 -29.282 -17.146 -52.399 1.00 0.00 O ATOM 53 CB THR A 5 -28.841 -17.618 -49.191 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.242 -17.463 -49.277 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.372 -17.127 -47.820 1.00 0.00 C ATOM 0 H THR A 5 -29.594 -15.355 -50.921 1.00 0.00 H new ATOM 0 HA THR A 5 -27.120 -16.685 -50.089 1.00 0.00 H new ATOM 0 HB THR A 5 -28.565 -18.665 -49.315 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.841 -17.726 -47.039 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.289 -17.224 -47.750 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.652 -16.081 -47.693 1.00 0.00 H new ATOM 62 N PRO A 6 -27.526 -18.423 -51.937 1.00 0.00 N ATOM 63 CA PRO A 6 -27.580 -19.185 -53.213 1.00 0.00 C ATOM 64 C PRO A 6 -29.003 -19.609 -53.567 1.00 0.00 C ATOM 65 O PRO A 6 -29.561 -20.517 -52.953 1.00 0.00 O ATOM 66 CB PRO A 6 -26.691 -20.414 -52.965 1.00 0.00 C ATOM 67 CG PRO A 6 -26.173 -20.304 -51.560 1.00 0.00 C ATOM 68 CD PRO A 6 -26.424 -18.874 -51.088 1.00 0.00 C ATOM 0 HA PRO A 6 -27.241 -18.581 -54.055 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.260 -21.334 -53.095 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.868 -20.445 -53.678 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.678 -21.017 -50.908 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.109 -20.538 -51.524 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.692 -18.841 -50.032 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.540 -18.249 -51.212 1.00 0.00 H new ATOM 76 N LEU A 7 -29.583 -18.944 -54.561 1.00 0.00 N ATOM 77 CA LEU A 7 -30.943 -19.257 -54.985 1.00 0.00 C ATOM 78 C LEU A 7 -30.978 -20.586 -55.731 1.00 0.00 C ATOM 79 O LEU A 7 -29.936 -21.173 -56.023 1.00 0.00 O ATOM 80 CB LEU A 7 -31.476 -18.146 -55.891 1.00 0.00 C ATOM 81 CG LEU A 7 -30.682 -18.127 -57.198 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.527 -18.732 -58.320 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.322 -16.683 -57.554 1.00 0.00 C ATOM 0 H LEU A 7 -29.137 -18.191 -55.084 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.572 -19.335 -54.098 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.534 -18.308 -56.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.393 -17.182 -55.389 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.770 -18.711 -57.076 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.960 -18.718 -59.251 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.784 -19.761 -58.068 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.440 -18.149 -58.443 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.756 -16.668 -58.485 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.235 -16.100 -57.675 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.718 -16.251 -56.756 1.00 0.00 H new ATOM 95 N LYS A 8 -32.183 -21.056 -56.038 1.00 0.00 N ATOM 96 CA LYS A 8 -32.342 -22.318 -56.751 1.00 0.00 C ATOM 97 C LYS A 8 -33.730 -22.408 -57.378 1.00 0.00 C ATOM 98 O LYS A 8 -33.884 -22.954 -58.471 1.00 0.00 O ATOM 99 CB LYS A 8 -32.137 -23.490 -55.790 1.00 0.00 C ATOM 100 CG LYS A 8 -33.266 -23.508 -54.758 1.00 0.00 C ATOM 101 CD LYS A 8 -32.816 -24.292 -53.523 1.00 0.00 C ATOM 102 CE LYS A 8 -32.360 -25.690 -53.945 1.00 0.00 C ATOM 103 NZ LYS A 8 -33.325 -26.251 -54.933 1.00 0.00 N ATOM 0 H LYS A 8 -33.058 -20.586 -55.806 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.594 -22.363 -57.543 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.121 -24.429 -56.343 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.173 -23.399 -55.289 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.533 -22.489 -54.478 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.158 -23.965 -55.187 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.002 -23.768 -53.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.635 -24.365 -52.807 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -31.363 -25.642 -54.382 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.295 -26.342 -53.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.310 -27.290 -54.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.282 -25.907 -54.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -33.056 -25.948 -55.891 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.755 -21.905 -56.746 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.602 -19.749 -48.950 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.793 -18.647 -49.810 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.299 -18.438 -49.988 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.545 -17.341 -50.917 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.927 -18.129 -48.629 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.341 -18.116 -48.752 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.512 -19.203 -47.621 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.131 -20.436 -47.961 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.992 -19.369 -47.649 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.576 -20.470 -46.671 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.004 -20.127 -45.362 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.256 -17.525 -52.025 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.743 -18.612 -52.336 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.437 -16.304 -52.919 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.564 -20.922 -48.596 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.700 -18.990 -48.491 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.165 -16.417 -50.713 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.947 -15.518 -52.362 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.461 -15.944 -53.245 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.033 -16.576 -53.790 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.494 -20.598 -46.689 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.517 -18.430 -47.366 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.825 -18.903 -46.621 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.585 -17.154 -48.283 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.747 -19.344 -50.396 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.739 -20.833 -44.736 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.014 -21.422 -46.971 1.00 10.00 H new