USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 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 1 ASP N :NH3+ -157:sc= -0.0369 (180deg=-0.414) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -0.767 K(o=-0.8,f=-0.2) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.262 -0.723 -2.323 1.00 0.00 C ATOM 4 O ASP A 1 1.285 -0.332 -3.489 1.00 0.00 O ATOM 5 CB ASP A 1 3.407 -0.732 -1.087 1.00 0.00 C ATOM 6 CG ASP A 1 4.637 0.174 -1.003 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.654 1.159 -0.250 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.620 -0.170 -1.763 1.00 0.00 O ATOM 0 H1 ASP A 1 1.651 0.783 0.601 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.312 0.119 -0.204 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.475 -0.902 0.495 1.00 0.00 H new ATOM 0 HA ASP A 1 2.261 1.037 -1.524 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.364 -1.344 -0.186 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.533 -1.412 -1.929 1.00 0.00 H new ATOM 13 N MET A 2 0.565 -1.764 -1.894 1.00 0.00 N ATOM 14 CA MET A 2 -0.252 -2.546 -2.807 1.00 0.00 C ATOM 15 C MET A 2 -1.497 -1.765 -3.233 1.00 0.00 C ATOM 16 O MET A 2 -2.071 -2.033 -4.288 1.00 0.00 O ATOM 17 CB MET A 2 -0.674 -3.849 -2.127 1.00 0.00 C ATOM 18 CG MET A 2 -1.380 -3.571 -0.799 1.00 0.00 C ATOM 19 SD MET A 2 -2.323 -5.002 -0.297 1.00 0.00 S ATOM 20 CE MET A 2 -1.153 -5.770 0.811 1.00 0.00 C ATOM 0 H MET A 2 0.549 -2.085 -0.926 1.00 0.00 H new ATOM 0 HA MET A 2 0.339 -2.766 -3.696 1.00 0.00 H new ATOM 0 HB2 MET A 2 -1.338 -4.409 -2.786 1.00 0.00 H new ATOM 0 HB3 MET A 2 0.203 -4.473 -1.953 1.00 0.00 H new ATOM 0 HG2 MET A 2 -0.646 -3.322 -0.033 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.039 -2.709 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.584 -6.685 1.218 1.00 0.00 H new ATOM 0 HE2 MET A 2 -0.240 -6.010 0.266 1.00 0.00 H new ATOM 0 HE3 MET A 2 -0.920 -5.085 1.626 1.00 0.00 H new ATOM 30 N HIS A 3 -1.878 -0.815 -2.392 1.00 0.00 N ATOM 31 CA HIS A 3 -3.045 0.005 -2.668 1.00 0.00 C ATOM 32 C HIS A 3 -2.791 0.855 -3.915 1.00 0.00 C ATOM 33 O HIS A 3 -3.726 1.202 -4.635 1.00 0.00 O ATOM 34 CB HIS A 3 -3.420 0.845 -1.445 1.00 0.00 C ATOM 35 CG HIS A 3 -2.299 1.717 -0.931 1.00 0.00 C ATOM 36 ND1 HIS A 3 -1.765 1.580 0.338 1.00 0.00 N ATOM 37 CD2 HIS A 3 -1.617 2.736 -1.528 1.00 0.00 C ATOM 38 CE1 HIS A 3 -0.807 2.482 0.488 1.00 0.00 C ATOM 39 NE2 HIS A 3 -0.717 3.198 -0.670 1.00 0.00 N ATOM 0 H HIS A 3 -1.399 -0.595 -1.519 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.903 -0.635 -2.875 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.271 1.477 -1.698 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.744 0.179 -0.645 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.782 3.104 -2.530 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.203 2.626 1.372 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.065 3.962 -0.847 1.00 0.00 H new ATOM 47 N ASP A 4 -1.521 1.165 -4.132 1.00 0.00 N ATOM 48 CA ASP A 4 -1.133 1.967 -5.279 1.00 0.00 C ATOM 49 C ASP A 4 -1.433 1.192 -6.564 1.00 0.00 C ATOM 50 O ASP A 4 -1.747 1.787 -7.593 1.00 0.00 O ATOM 51 CB ASP A 4 0.366 2.276 -5.253 1.00 0.00 C ATOM 52 CG ASP A 4 0.718 3.765 -5.210 1.00 0.00 C ATOM 53 OD1 ASP A 4 0.029 4.565 -4.560 1.00 0.00 O ATOM 54 OD2 ASP A 4 1.764 4.097 -5.888 1.00 0.00 O ATOM 0 H ASP A 4 -0.748 0.875 -3.533 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.695 2.900 -5.243 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.807 1.788 -4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.828 1.834 -6.136 1.00 0.00 H new ATOM 60 N PHE A 5 -1.326 -0.125 -6.461 1.00 0.00 N ATOM 61 CA PHE A 5 -1.582 -0.988 -7.601 1.00 0.00 C ATOM 62 C PHE A 5 -3.083 -1.099 -7.878 1.00 0.00 C ATOM 63 O PHE A 5 -3.491 -1.393 -9.001 1.00 0.00 O ATOM 64 CB PHE A 5 -1.037 -2.372 -7.246 1.00 0.00 C ATOM 65 CG PHE A 5 -1.851 -3.530 -7.828 1.00 0.00 C ATOM 66 CD1 PHE A 5 -1.897 -3.720 -9.173 1.00 0.00 C ATOM 67 CD2 PHE A 5 -2.529 -4.368 -6.999 1.00 0.00 C ATOM 68 CE1 PHE A 5 -2.653 -4.794 -9.713 1.00 0.00 C ATOM 69 CE2 PHE A 5 -3.284 -5.443 -7.538 1.00 0.00 C ATOM 70 CZ PHE A 5 -3.330 -5.633 -8.884 1.00 0.00 C ATOM 0 H PHE A 5 -1.065 -0.615 -5.605 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.105 -0.579 -8.492 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.010 -2.449 -7.602 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.007 -2.472 -6.161 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.359 -3.054 -9.831 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.493 -4.216 -5.930 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.690 -4.944 -10.782 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.821 -6.109 -6.880 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.904 -6.450 -9.295 1.00 0.00 H new ATOM 80 N PHE A 6 -3.864 -0.860 -6.835 1.00 0.00 N ATOM 81 CA PHE A 6 -5.311 -0.930 -6.951 1.00 0.00 C ATOM 82 C PHE A 6 -5.862 0.298 -7.678 1.00 0.00 C ATOM 83 O PHE A 6 -6.862 0.206 -8.389 1.00 0.00 O ATOM 84 CB PHE A 6 -5.873 -0.960 -5.528 1.00 0.00 C ATOM 85 CG PHE A 6 -6.065 -2.370 -4.965 1.00 0.00 C ATOM 86 CD1 PHE A 6 -7.185 -3.078 -5.272 1.00 0.00 C ATOM 87 CD2 PHE A 6 -5.115 -2.915 -4.159 1.00 0.00 C ATOM 88 CE1 PHE A 6 -7.363 -4.386 -4.749 1.00 0.00 C ATOM 89 CE2 PHE A 6 -5.293 -4.224 -3.636 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.414 -4.931 -3.942 1.00 0.00 C ATOM 0 H PHE A 6 -3.522 -0.618 -5.905 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.596 -1.815 -7.520 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.202 -0.406 -4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.832 -0.441 -5.516 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.939 -2.645 -5.913 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.225 -2.353 -3.916 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.252 -4.948 -4.992 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.539 -4.657 -2.996 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.550 -5.926 -3.544 1.00 0.00 H new ATOM 100 N VAL A 7 -5.186 1.419 -7.476 1.00 0.00 N ATOM 101 CA VAL A 7 -5.596 2.664 -8.104 1.00 0.00 C ATOM 102 C VAL A 7 -5.444 2.539 -9.621 1.00 0.00 C ATOM 103 O VAL A 7 -6.186 3.165 -10.377 1.00 0.00 O ATOM 104 CB VAL A 7 -4.801 3.832 -7.518 1.00 0.00 C ATOM 105 CG1 VAL A 7 -5.028 5.111 -8.328 1.00 0.00 C ATOM 106 CG2 VAL A 7 -5.150 4.048 -6.044 1.00 0.00 C ATOM 0 H VAL A 7 -4.357 1.492 -6.886 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.647 2.868 -7.898 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.742 3.580 -7.578 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.452 5.926 -7.890 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.707 4.952 -9.357 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.087 5.367 -8.314 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.571 4.884 -5.652 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.214 4.267 -5.950 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.914 3.146 -5.478 1.00 0.00 H new ATOM 116 N GLY A 8 -4.478 1.726 -10.022 1.00 0.00 N ATOM 117 CA GLY A 8 -4.219 1.511 -11.436 1.00 0.00 C ATOM 118 C GLY A 8 -5.283 0.604 -12.056 1.00 0.00 C ATOM 119 O GLY A 8 -5.422 0.548 -13.277 1.00 0.00 O ATOM 0 H GLY A 8 -3.865 1.208 -9.393 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.204 2.469 -11.956 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.234 1.063 -11.565 1.00 0.00 H new ATOM 123 N LEU A 9 -6.007 -0.085 -11.187 1.00 0.00 N ATOM 124 CA LEU A 9 -7.055 -0.987 -11.634 1.00 0.00 C ATOM 125 C LEU A 9 -8.327 -0.186 -11.915 1.00 0.00 C ATOM 126 O LEU A 9 -9.199 -0.637 -12.656 1.00 0.00 O ATOM 127 CB LEU A 9 -7.252 -2.121 -10.625 1.00 0.00 C ATOM 128 CG LEU A 9 -8.466 -3.022 -10.858 1.00 0.00 C ATOM 129 CD1 LEU A 9 -8.034 -4.461 -11.147 1.00 0.00 C ATOM 130 CD2 LEU A 9 -9.442 -2.942 -9.682 1.00 0.00 C ATOM 0 H LEU A 9 -5.889 -0.037 -10.175 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.769 -1.469 -12.569 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.357 -2.743 -10.628 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.334 -1.685 -9.629 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.994 -2.661 -11.740 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.916 -5.080 -11.309 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.408 -4.481 -12.039 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.469 -4.849 -10.299 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.296 -3.592 -9.873 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.939 -3.262 -8.769 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.787 -1.915 -9.565 1.00 0.00 H new ATOM 142 N MET A 10 -8.394 0.990 -11.307 1.00 0.00 N ATOM 143 CA MET A 10 -9.545 1.859 -11.483 1.00 0.00 C ATOM 144 C MET A 10 -9.369 2.762 -12.705 1.00 0.00 C ATOM 145 O MET A 10 -8.326 3.393 -12.870 1.00 0.00 O ATOM 146 CB MET A 10 -9.729 2.721 -10.233 1.00 0.00 C ATOM 147 CG MET A 10 -11.171 2.650 -9.726 1.00 0.00 C ATOM 148 SD MET A 10 -11.406 1.169 -8.758 1.00 0.00 S ATOM 149 CE MET A 10 -13.176 1.223 -8.533 1.00 0.00 C ATOM 0 H MET A 10 -7.670 1.361 -10.692 1.00 0.00 H new ATOM 0 HA MET A 10 -10.426 1.237 -11.639 1.00 0.00 H new ATOM 0 HB2 MET A 10 -9.048 2.385 -9.451 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.469 3.755 -10.459 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.396 3.529 -9.122 1.00 0.00 H new ATOM 0 HG3 MET A 10 -11.862 2.657 -10.569 1.00 0.00 H new ATOM 0 HE1 MET A 10 -13.494 0.363 -7.944 1.00 0.00 H new ATOM 0 HE2 MET A 10 -13.449 2.141 -8.012 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.667 1.199 -9.506 1.00 0.00 H new TER 159 MET A 10