USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 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+ -153:sc= -0.0645 (180deg=-0.429) USER MOD Set 1.2: A 3 HIS :FLIP no HD1:sc= -0.25 F(o=-1.4,f=-0.31) 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 2.802 -1.337 -1.398 1.00 0.00 C ATOM 4 O ASP A 1 2.926 -1.858 -2.505 1.00 0.00 O ATOM 5 CB ASP A 1 3.122 1.114 -1.258 1.00 0.00 C ATOM 6 CG ASP A 1 2.772 2.321 -2.131 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.830 2.254 -3.367 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.423 3.380 -1.482 1.00 0.00 O ATOM 0 H1 ASP A 1 0.510 0.640 -0.085 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.989 -0.963 0.203 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.940 0.323 0.774 1.00 0.00 H new ATOM 0 HA ASP A 1 1.368 0.159 -2.061 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.278 1.457 -0.235 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.068 0.697 -1.603 1.00 0.00 H new ATOM 13 N MET A 2 3.265 -1.854 -0.269 1.00 0.00 N ATOM 14 CA MET A 2 3.978 -3.120 -0.263 1.00 0.00 C ATOM 15 C MET A 2 3.013 -4.293 -0.444 1.00 0.00 C ATOM 16 O MET A 2 3.431 -5.398 -0.786 1.00 0.00 O ATOM 17 CB MET A 2 4.730 -3.276 1.060 1.00 0.00 C ATOM 18 CG MET A 2 6.072 -3.979 0.848 1.00 0.00 C ATOM 19 SD MET A 2 7.145 -3.680 2.243 1.00 0.00 S ATOM 20 CE MET A 2 8.718 -3.572 1.406 1.00 0.00 C ATOM 0 H MET A 2 3.160 -1.419 0.648 1.00 0.00 H new ATOM 0 HA MET A 2 4.683 -3.123 -1.094 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.896 -2.295 1.506 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.123 -3.847 1.762 1.00 0.00 H new ATOM 0 HG2 MET A 2 5.915 -5.050 0.723 1.00 0.00 H new ATOM 0 HG3 MET A 2 6.541 -3.616 -0.067 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.506 -3.386 2.135 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.918 -4.509 0.886 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.691 -2.755 0.685 1.00 0.00 H new ATOM 30 N HIS A 3 1.740 -4.013 -0.206 1.00 0.00 N ATOM 31 CA HIS A 3 0.712 -5.032 -0.338 1.00 0.00 C ATOM 32 C HIS A 3 0.575 -5.434 -1.807 1.00 0.00 C ATOM 33 O HIS A 3 0.187 -6.561 -2.113 1.00 0.00 O ATOM 34 CB HIS A 3 -0.607 -4.555 0.272 1.00 0.00 C ATOM 35 CG HIS A 3 -1.100 -3.240 -0.282 1.00 0.00 C ATOM 36 ND1 HIS A 3 -1.346 -2.850 -1.566 1.00 0.00 N flip ATOM 37 CD2 HIS A 3 -1.395 -2.151 0.520 1.00 0.00 C flip ATOM 38 CE1 HIS A 3 -1.769 -1.592 -1.549 1.00 0.00 C flip ATOM 39 NE2 HIS A 3 -1.800 -1.157 -0.256 1.00 0.00 N flip ATOM 0 H HIS A 3 1.397 -3.095 0.077 1.00 0.00 H new ATOM 0 HA HIS A 3 1.002 -5.922 0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.369 -5.316 0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.483 -4.459 1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.309 -2.118 1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.043 -1.009 -2.416 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.085 -0.229 0.058 1.00 0.00 H new ATOM 47 N ASP A 4 0.900 -4.491 -2.679 1.00 0.00 N ATOM 48 CA ASP A 4 0.818 -4.733 -4.109 1.00 0.00 C ATOM 49 C ASP A 4 1.804 -5.839 -4.493 1.00 0.00 C ATOM 50 O ASP A 4 1.719 -6.400 -5.584 1.00 0.00 O ATOM 51 CB ASP A 4 1.184 -3.477 -4.903 1.00 0.00 C ATOM 52 CG ASP A 4 2.649 -3.049 -4.795 1.00 0.00 C ATOM 53 OD1 ASP A 4 3.538 -3.872 -4.529 1.00 0.00 O ATOM 54 OD2 ASP A 4 2.866 -1.794 -5.000 1.00 0.00 O ATOM 0 H ASP A 4 1.221 -3.557 -2.422 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.207 -5.022 -4.343 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.947 -3.647 -5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.555 -2.654 -4.564 1.00 0.00 H new ATOM 60 N PHE A 5 2.717 -6.118 -3.574 1.00 0.00 N ATOM 61 CA PHE A 5 3.718 -7.147 -3.802 1.00 0.00 C ATOM 62 C PHE A 5 3.076 -8.535 -3.854 1.00 0.00 C ATOM 63 O PHE A 5 3.742 -9.519 -4.171 1.00 0.00 O ATOM 64 CB PHE A 5 4.692 -7.092 -2.624 1.00 0.00 C ATOM 65 CG PHE A 5 4.230 -7.880 -1.397 1.00 0.00 C ATOM 66 CD1 PHE A 5 2.916 -7.879 -1.043 1.00 0.00 C ATOM 67 CD2 PHE A 5 5.132 -8.582 -0.660 1.00 0.00 C ATOM 68 CE1 PHE A 5 2.487 -8.610 0.096 1.00 0.00 C ATOM 69 CE2 PHE A 5 4.702 -9.314 0.479 1.00 0.00 C ATOM 70 CZ PHE A 5 3.389 -9.313 0.833 1.00 0.00 C ATOM 0 H PHE A 5 2.785 -5.650 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 5 4.220 -6.973 -4.754 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.659 -7.477 -2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.843 -6.051 -2.339 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.199 -7.322 -1.629 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.175 -8.583 -0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.444 -8.608 0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.418 -9.872 1.064 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.062 -9.870 1.699 1.00 0.00 H new ATOM 80 N PHE A 6 1.790 -8.569 -3.538 1.00 0.00 N ATOM 81 CA PHE A 6 1.051 -9.820 -3.544 1.00 0.00 C ATOM 82 C PHE A 6 0.736 -10.264 -4.974 1.00 0.00 C ATOM 83 O PHE A 6 1.008 -11.403 -5.349 1.00 0.00 O ATOM 84 CB PHE A 6 -0.262 -9.568 -2.800 1.00 0.00 C ATOM 85 CG PHE A 6 -1.444 -10.381 -3.331 1.00 0.00 C ATOM 86 CD1 PHE A 6 -1.420 -11.739 -3.263 1.00 0.00 C ATOM 87 CD2 PHE A 6 -2.519 -9.746 -3.871 1.00 0.00 C ATOM 88 CE1 PHE A 6 -2.517 -12.494 -3.756 1.00 0.00 C ATOM 89 CE2 PHE A 6 -3.616 -10.501 -4.364 1.00 0.00 C ATOM 90 CZ PHE A 6 -3.592 -11.860 -4.296 1.00 0.00 C ATOM 0 H PHE A 6 1.241 -7.750 -3.276 1.00 0.00 H new ATOM 0 HA PHE A 6 1.643 -10.604 -3.071 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.120 -9.800 -1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.506 -8.508 -2.863 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.567 -12.243 -2.834 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.538 -8.668 -3.925 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.498 -13.572 -3.702 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.469 -9.997 -4.793 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.426 -12.435 -4.671 1.00 0.00 H new ATOM 100 N VAL A 7 0.167 -9.340 -5.734 1.00 0.00 N ATOM 101 CA VAL A 7 -0.188 -9.621 -7.115 1.00 0.00 C ATOM 102 C VAL A 7 1.068 -10.034 -7.886 1.00 0.00 C ATOM 103 O VAL A 7 1.037 -10.985 -8.666 1.00 0.00 O ATOM 104 CB VAL A 7 -0.896 -8.412 -7.730 1.00 0.00 C ATOM 105 CG1 VAL A 7 -1.877 -7.787 -6.736 1.00 0.00 C ATOM 106 CG2 VAL A 7 0.116 -7.378 -8.227 1.00 0.00 C ATOM 0 H VAL A 7 -0.057 -8.396 -5.420 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.890 -10.453 -7.167 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.468 -8.760 -8.590 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.367 -6.930 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.628 -8.525 -6.453 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.336 -7.460 -5.848 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.414 -6.529 -8.659 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.728 -7.037 -7.392 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.756 -7.830 -8.984 1.00 0.00 H new ATOM 116 N GLY A 8 2.143 -9.300 -7.640 1.00 0.00 N ATOM 117 CA GLY A 8 3.406 -9.578 -8.301 1.00 0.00 C ATOM 118 C GLY A 8 4.088 -10.802 -7.687 1.00 0.00 C ATOM 119 O GLY A 8 4.965 -11.404 -8.306 1.00 0.00 O ATOM 0 H GLY A 8 2.165 -8.513 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.235 -9.748 -9.364 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.062 -8.712 -8.218 1.00 0.00 H new ATOM 123 N LEU A 9 3.660 -11.135 -6.478 1.00 0.00 N ATOM 124 CA LEU A 9 4.218 -12.277 -5.774 1.00 0.00 C ATOM 125 C LEU A 9 3.754 -13.566 -6.454 1.00 0.00 C ATOM 126 O LEU A 9 4.337 -14.628 -6.243 1.00 0.00 O ATOM 127 CB LEU A 9 3.875 -12.208 -4.285 1.00 0.00 C ATOM 128 CG LEU A 9 3.902 -13.538 -3.529 1.00 0.00 C ATOM 129 CD1 LEU A 9 5.340 -13.992 -3.269 1.00 0.00 C ATOM 130 CD2 LEU A 9 3.086 -13.451 -2.238 1.00 0.00 C ATOM 0 H LEU A 9 2.933 -10.634 -5.968 1.00 0.00 H new ATOM 0 HA LEU A 9 5.307 -12.263 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.574 -11.524 -3.803 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.881 -11.774 -4.181 1.00 0.00 H new ATOM 0 HG LEU A 9 3.433 -14.297 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.331 -14.940 -2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.859 -14.120 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.857 -13.240 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.122 -14.409 -1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.503 -12.675 -1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.051 -13.206 -2.477 1.00 0.00 H new ATOM 142 N MET A 10 2.708 -13.431 -7.256 1.00 0.00 N ATOM 143 CA MET A 10 2.159 -14.572 -7.969 1.00 0.00 C ATOM 144 C MET A 10 2.879 -14.785 -9.301 1.00 0.00 C ATOM 145 O MET A 10 2.713 -14.000 -10.233 1.00 0.00 O ATOM 146 CB MET A 10 0.668 -14.345 -8.225 1.00 0.00 C ATOM 147 CG MET A 10 -0.187 -15.179 -7.268 1.00 0.00 C ATOM 148 SD MET A 10 -1.865 -14.573 -7.262 1.00 0.00 S ATOM 149 CE MET A 10 -2.688 -15.946 -6.472 1.00 0.00 C ATOM 0 H MET A 10 2.226 -12.549 -7.428 1.00 0.00 H new ATOM 0 HA MET A 10 2.300 -15.462 -7.355 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.431 -13.288 -8.102 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.428 -14.608 -9.255 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.171 -16.226 -7.571 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.229 -15.132 -6.261 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.753 -15.732 -6.388 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.545 -16.848 -7.068 1.00 0.00 H new ATOM 0 HE3 MET A 10 -2.269 -16.098 -5.477 1.00 0.00 H new