USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 Single : A 1 PHE N :NH3+ -96:sc= 0.0107 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc= 0 (180deg=-0.0746) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.884 0.106 -0.137 1.00 0.00 N ATOM 2 CA PHE A 1 1.755 -0.090 -1.290 1.00 0.00 C ATOM 3 C PHE A 1 0.948 -0.504 -2.517 1.00 0.00 C ATOM 4 O PHE A 1 -0.014 -1.264 -2.412 1.00 0.00 O ATOM 5 CB PHE A 1 2.815 -1.149 -0.981 1.00 0.00 C ATOM 6 CG PHE A 1 4.022 -1.067 -1.872 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.953 -1.477 -3.194 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.225 -0.580 -1.387 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.062 -1.402 -4.016 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.337 -0.502 -2.205 1.00 0.00 C ATOM 11 CZ PHE A 1 6.255 -0.915 -3.520 1.00 0.00 C ATOM 0 H1 PHE A 1 0.647 1.115 -0.049 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.011 -0.445 -0.264 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.372 -0.212 0.725 1.00 0.00 H new ATOM 0 HA PHE A 1 2.250 0.857 -1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.131 -1.043 0.057 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.368 -2.138 -1.078 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.022 -1.859 -3.587 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.295 -0.258 -0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.995 -1.724 -5.045 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.269 -0.118 -1.816 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.123 -0.857 -4.160 1.00 0.00 H new ATOM 21 N ARG A 2 1.347 0.003 -3.679 1.00 0.00 N ATOM 22 CA ARG A 2 0.661 -0.312 -4.926 1.00 0.00 C ATOM 23 C ARG A 2 1.224 -1.586 -5.550 1.00 0.00 C ATOM 24 O ARG A 2 1.768 -1.560 -6.654 1.00 0.00 O ATOM 25 CB ARG A 2 0.789 0.851 -5.912 1.00 0.00 C ATOM 26 CG ARG A 2 2.228 1.232 -6.219 1.00 0.00 C ATOM 27 CD ARG A 2 2.412 2.742 -6.237 1.00 0.00 C ATOM 28 NE ARG A 2 2.133 3.342 -4.935 1.00 0.00 N ATOM 29 CZ ARG A 2 2.310 4.631 -4.668 1.00 0.00 C ATOM 30 NH1 ARG A 2 2.764 5.450 -5.606 1.00 0.00 N ATOM 31 NH2 ARG A 2 2.033 5.103 -3.459 1.00 0.00 N ATOM 0 H ARG A 2 2.142 0.634 -3.783 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.393 -0.474 -4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.286 0.585 -6.842 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.271 1.720 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.889 0.793 -5.472 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.517 0.817 -7.185 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.433 2.979 -6.534 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.752 3.179 -6.987 1.00 0.00 H new ATOM 0 HE ARG A 2 1.783 2.739 -4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.979 5.091 -6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.899 6.439 -5.398 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.684 4.476 -2.734 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.169 6.093 -3.254 1.00 0.00 H new ATOM 45 N ILE A 3 1.091 -2.698 -4.834 1.00 0.00 N ATOM 46 CA ILE A 3 1.586 -3.981 -5.318 1.00 0.00 C ATOM 47 C ILE A 3 0.843 -4.418 -6.576 1.00 0.00 C ATOM 48 O ILE A 3 1.456 -4.700 -7.605 1.00 0.00 O ATOM 49 CB ILE A 3 1.447 -5.078 -4.246 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.130 -4.642 -2.948 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.039 -6.387 -4.748 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.158 -4.297 -1.841 1.00 0.00 C ATOM 0 H ILE A 3 0.645 -2.736 -3.917 1.00 0.00 H new ATOM 0 HA ILE A 3 2.642 -3.844 -5.552 1.00 0.00 H new ATOM 0 HB ILE A 3 0.388 -5.235 -4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.788 -5.441 -2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.759 -3.776 -3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.933 -7.153 -3.979 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.513 -6.702 -5.649 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.095 -6.245 -4.976 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.711 -3.997 -0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.516 -3.477 -2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.545 -5.168 -1.610 1.00 0.00 H new ATOM 64 N MET A 4 -0.482 -4.470 -6.486 1.00 0.00 N ATOM 65 CA MET A 4 -1.309 -4.870 -7.618 1.00 0.00 C ATOM 66 C MET A 4 -0.940 -4.077 -8.868 1.00 0.00 C ATOM 67 O MET A 4 -0.957 -4.608 -9.979 1.00 0.00 O ATOM 68 CB MET A 4 -2.790 -4.668 -7.292 1.00 0.00 C ATOM 69 CG MET A 4 -3.206 -5.270 -5.959 1.00 0.00 C ATOM 70 SD MET A 4 -4.598 -6.406 -6.114 1.00 0.00 S ATOM 71 CE MET A 4 -3.846 -7.738 -7.046 1.00 0.00 C ATOM 0 H MET A 4 -1.005 -4.240 -5.641 1.00 0.00 H new ATOM 0 HA MET A 4 -1.128 -5.927 -7.812 1.00 0.00 H new ATOM 0 HB2 MET A 4 -3.010 -3.600 -7.284 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.392 -5.111 -8.085 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.358 -5.798 -5.523 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.471 -4.468 -5.270 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.491 -8.616 -7.010 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.713 -7.427 -8.082 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.876 -7.982 -6.613 1.00 0.00 H new ATOM 81 N ARG A 5 -0.607 -2.804 -8.679 1.00 0.00 N ATOM 82 CA ARG A 5 -0.235 -1.939 -9.792 1.00 0.00 C ATOM 83 C ARG A 5 0.990 -2.485 -10.520 1.00 0.00 C ATOM 84 O ARG A 5 1.075 -2.421 -11.746 1.00 0.00 O ATOM 85 CB ARG A 5 0.046 -0.521 -9.291 1.00 0.00 C ATOM 86 CG ARG A 5 -1.208 0.254 -8.920 1.00 0.00 C ATOM 87 CD ARG A 5 -1.071 1.730 -9.257 1.00 0.00 C ATOM 88 NE ARG A 5 -1.040 1.962 -10.698 1.00 0.00 N ATOM 89 CZ ARG A 5 -0.967 3.170 -11.247 1.00 0.00 C ATOM 90 NH1 ARG A 5 -0.917 4.249 -10.478 1.00 0.00 N ATOM 91 NH2 ARG A 5 -0.943 3.299 -12.567 1.00 0.00 N ATOM 0 H ARG A 5 -0.587 -2.349 -7.766 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.070 -1.911 -10.493 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.700 -0.575 -8.421 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.587 0.027 -10.062 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.065 -0.163 -9.449 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.405 0.140 -7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.904 2.281 -8.819 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.158 2.121 -8.807 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.076 1.152 -11.317 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.935 4.153 -9.463 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.861 5.175 -10.902 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.981 2.471 -13.161 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.887 4.226 -12.988 1.00 0.00 H new ATOM 105 N ILE A 6 1.936 -3.020 -9.755 1.00 0.00 N ATOM 106 CA ILE A 6 3.156 -3.577 -10.327 1.00 0.00 C ATOM 107 C ILE A 6 2.871 -4.880 -11.066 1.00 0.00 C ATOM 108 O ILE A 6 3.331 -5.082 -12.191 1.00 0.00 O ATOM 109 CB ILE A 6 4.218 -3.837 -9.243 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.504 -2.554 -8.459 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.495 -4.376 -9.871 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.543 -2.727 -7.374 1.00 0.00 C ATOM 0 H ILE A 6 1.881 -3.079 -8.738 1.00 0.00 H new ATOM 0 HA ILE A 6 3.540 -2.839 -11.031 1.00 0.00 H new ATOM 0 HB ILE A 6 3.833 -4.585 -8.550 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.839 -1.782 -9.152 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.577 -2.198 -8.009 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.236 -4.555 -9.092 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.280 -5.311 -10.388 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.885 -3.649 -10.583 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.694 -1.778 -6.860 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.201 -3.476 -6.659 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.483 -3.053 -7.819 1.00 0.00 H new ATOM 124 N LEU A 7 2.108 -5.761 -10.429 1.00 0.00 N ATOM 125 CA LEU A 7 1.759 -7.045 -11.027 1.00 0.00 C ATOM 126 C LEU A 7 1.106 -6.851 -12.392 1.00 0.00 C ATOM 127 O LEU A 7 1.306 -7.650 -13.306 1.00 0.00 O ATOM 128 CB LEU A 7 0.817 -7.820 -10.104 1.00 0.00 C ATOM 129 CG LEU A 7 1.204 -7.854 -8.625 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.396 -8.909 -7.886 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.695 -8.116 -8.470 1.00 0.00 C ATOM 0 H LEU A 7 1.719 -5.610 -9.498 1.00 0.00 H new ATOM 0 HA LEU A 7 2.677 -7.616 -11.162 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.180 -7.387 -10.188 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.750 -8.846 -10.465 1.00 0.00 H new ATOM 0 HG LEU A 7 0.979 -6.881 -8.188 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.685 -8.919 -6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.666 -8.678 -7.968 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.589 -9.888 -8.324 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.953 -8.137 -7.411 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.945 -9.075 -8.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.257 -7.324 -8.965 1.00 0.00 H new ATOM 143 N ARG A 8 0.327 -5.782 -12.522 1.00 0.00 N ATOM 144 CA ARG A 8 -0.355 -5.482 -13.775 1.00 0.00 C ATOM 145 C ARG A 8 0.629 -5.477 -14.942 1.00 0.00 C ATOM 146 O ARG A 8 0.257 -5.754 -16.082 1.00 0.00 O ATOM 147 CB ARG A 8 -1.062 -4.128 -13.685 1.00 0.00 C ATOM 148 CG ARG A 8 -2.158 -4.083 -12.634 1.00 0.00 C ATOM 149 CD ARG A 8 -3.509 -3.757 -13.252 1.00 0.00 C ATOM 150 NE ARG A 8 -3.856 -2.347 -13.098 1.00 0.00 N ATOM 151 CZ ARG A 8 -5.087 -1.872 -13.254 1.00 0.00 C ATOM 152 NH1 ARG A 8 -6.082 -2.690 -13.568 1.00 0.00 N ATOM 153 NH2 ARG A 8 -5.323 -0.576 -13.097 1.00 0.00 N ATOM 0 H ARG A 8 0.153 -5.110 -11.775 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.097 -6.261 -13.951 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.325 -3.357 -13.462 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.492 -3.887 -14.657 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.213 -5.044 -12.123 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.911 -3.335 -11.881 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.494 -4.013 -14.311 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.279 -4.373 -12.786 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.113 -1.691 -12.858 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.903 -3.687 -13.690 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.026 -2.323 -13.687 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.559 0.056 -12.857 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.268 -0.212 -13.217 1.00 0.00 H new ATOM 167 N VAL A 9 1.886 -5.161 -14.648 1.00 0.00 N ATOM 168 CA VAL A 9 2.924 -5.121 -15.671 1.00 0.00 C ATOM 169 C VAL A 9 3.047 -6.464 -16.382 1.00 0.00 C ATOM 170 O VAL A 9 3.210 -6.521 -17.601 1.00 0.00 O ATOM 171 CB VAL A 9 4.291 -4.743 -15.070 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.365 -4.737 -16.147 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.212 -3.392 -14.376 1.00 0.00 C ATOM 0 H VAL A 9 2.210 -4.929 -13.709 1.00 0.00 H new ATOM 0 HA VAL A 9 2.629 -4.358 -16.391 1.00 0.00 H new ATOM 0 HB VAL A 9 4.561 -5.493 -14.326 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.324 -4.468 -15.703 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.438 -5.729 -16.594 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.104 -4.010 -16.917 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.186 -3.141 -13.957 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.919 -2.629 -15.097 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.474 -3.437 -13.575 1.00 0.00 H new