USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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 ASP N :NH3+ 149:sc= 0.0116 (180deg=-0.165) USER MOD Single : A 4 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000771) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.264 K(o=-0.26,f=-2.4!) USER MOD Single : A 12 MET CE :methyl -161:sc= -0.512 (180deg=-0.685) 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 1.842 -1.325 -1.974 1.00 0.00 C ATOM 4 O ASP A 1 1.859 -2.389 -1.357 1.00 0.00 O ATOM 5 CB ASP A 1 3.574 0.141 -0.986 1.00 0.00 C ATOM 6 CG ASP A 1 4.105 -0.671 0.197 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.737 -0.125 1.114 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.844 -1.933 0.153 1.00 0.00 O ATOM 0 H1 ASP A 1 1.830 0.571 0.708 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.381 0.405 -0.162 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.228 -0.976 0.347 1.00 0.00 H new ATOM 0 HA ASP A 1 1.730 0.843 -1.844 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.112 -0.160 -1.885 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.801 1.193 -0.816 1.00 0.00 H new ATOM 14 N VAL A 2 1.631 -1.218 -3.278 1.00 0.00 N ATOM 15 CA VAL A 2 1.398 -2.395 -4.098 1.00 0.00 C ATOM 16 C VAL A 2 2.609 -3.325 -4.004 1.00 0.00 C ATOM 17 O VAL A 2 3.684 -3.003 -4.508 1.00 0.00 O ATOM 18 CB VAL A 2 1.075 -1.977 -5.534 1.00 0.00 C ATOM 19 CG1 VAL A 2 -0.157 -1.070 -5.577 1.00 0.00 C ATOM 20 CG2 VAL A 2 2.278 -1.298 -6.191 1.00 0.00 C ATOM 0 H VAL A 2 1.617 -0.334 -3.787 1.00 0.00 H new ATOM 0 HA VAL A 2 0.533 -2.949 -3.733 1.00 0.00 H new ATOM 0 HB VAL A 2 0.847 -2.879 -6.102 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.365 -0.787 -6.609 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.015 -1.602 -5.167 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.030 -0.174 -4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.022 -1.011 -7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.550 -0.409 -5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.121 -1.989 -6.210 1.00 0.00 H new ATOM 30 N PRO A 3 2.389 -4.490 -3.338 1.00 0.00 N ATOM 31 CA PRO A 3 3.450 -5.469 -3.172 1.00 0.00 C ATOM 32 C PRO A 3 3.709 -6.223 -4.477 1.00 0.00 C ATOM 33 O PRO A 3 2.791 -6.437 -5.268 1.00 0.00 O ATOM 34 CB PRO A 3 2.978 -6.374 -2.046 1.00 0.00 C ATOM 35 CG PRO A 3 1.477 -6.156 -1.938 1.00 0.00 C ATOM 36 CD PRO A 3 1.130 -4.905 -2.728 1.00 0.00 C ATOM 0 HA PRO A 3 4.408 -5.013 -2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.207 -7.418 -2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.477 -6.125 -1.110 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.937 -7.018 -2.331 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.182 -6.043 -0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.373 -5.112 -3.484 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.729 -4.126 -2.080 1.00 0.00 H new ATOM 44 N LYS A 4 4.963 -6.607 -4.663 1.00 0.00 N ATOM 45 CA LYS A 4 5.354 -7.335 -5.858 1.00 0.00 C ATOM 46 C LYS A 4 4.484 -8.585 -5.997 1.00 0.00 C ATOM 47 O LYS A 4 4.374 -9.152 -7.083 1.00 0.00 O ATOM 48 CB LYS A 4 6.856 -7.630 -5.839 1.00 0.00 C ATOM 49 CG LYS A 4 7.667 -6.337 -5.739 1.00 0.00 C ATOM 50 CD LYS A 4 7.719 -5.616 -7.088 1.00 0.00 C ATOM 51 CE LYS A 4 8.908 -6.098 -7.922 1.00 0.00 C ATOM 52 NZ LYS A 4 8.443 -6.922 -9.060 1.00 0.00 N ATOM 0 H LYS A 4 5.722 -6.428 -4.006 1.00 0.00 H new ATOM 0 HA LYS A 4 5.183 -6.727 -6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.092 -8.278 -4.995 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.136 -8.170 -6.744 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.223 -5.682 -4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.679 -6.564 -5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.792 -5.792 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.795 -4.541 -6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.471 -5.241 -8.292 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.586 -6.680 -7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.261 -7.227 -9.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.940 -7.758 -8.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.801 -6.361 -9.655 1.00 0.00 H new ATOM 65 N SER A 5 3.887 -8.978 -4.882 1.00 0.00 N ATOM 66 CA SER A 5 3.030 -10.152 -4.865 1.00 0.00 C ATOM 67 C SER A 5 1.725 -9.857 -5.607 1.00 0.00 C ATOM 68 O SER A 5 1.150 -10.744 -6.236 1.00 0.00 O ATOM 69 CB SER A 5 2.736 -10.599 -3.432 1.00 0.00 C ATOM 70 OG SER A 5 1.917 -9.662 -2.738 1.00 0.00 O ATOM 0 H SER A 5 3.979 -8.505 -3.983 1.00 0.00 H new ATOM 0 HA SER A 5 3.553 -10.964 -5.370 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.241 -11.570 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.674 -10.729 -2.893 1.00 0.00 H new ATOM 0 HG SER A 5 1.751 -9.984 -1.828 1.00 0.00 H new ATOM 76 N ASP A 6 1.295 -8.608 -5.509 1.00 0.00 N ATOM 77 CA ASP A 6 0.068 -8.185 -6.163 1.00 0.00 C ATOM 78 C ASP A 6 0.147 -8.521 -7.654 1.00 0.00 C ATOM 79 O ASP A 6 -0.834 -8.967 -8.247 1.00 0.00 O ATOM 80 CB ASP A 6 -0.137 -6.675 -6.028 1.00 0.00 C ATOM 81 CG ASP A 6 -1.420 -6.137 -6.664 1.00 0.00 C ATOM 82 OD1 ASP A 6 -1.442 -5.774 -7.850 1.00 0.00 O ATOM 83 OD2 ASP A 6 -2.442 -6.097 -5.879 1.00 0.00 O ATOM 0 H ASP A 6 1.774 -7.875 -4.986 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.763 -8.705 -5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.139 -6.417 -4.969 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.715 -6.166 -6.479 1.00 0.00 H new ATOM 89 N GLN A 7 1.325 -8.293 -8.217 1.00 0.00 N ATOM 90 CA GLN A 7 1.546 -8.566 -9.626 1.00 0.00 C ATOM 91 C GLN A 7 1.610 -10.075 -9.871 1.00 0.00 C ATOM 92 O GLN A 7 1.361 -10.539 -10.983 1.00 0.00 O ATOM 93 CB GLN A 7 2.817 -7.876 -10.126 1.00 0.00 C ATOM 94 CG GLN A 7 2.477 -6.640 -10.962 1.00 0.00 C ATOM 95 CD GLN A 7 3.441 -5.491 -10.659 1.00 0.00 C ATOM 96 OE1 GLN A 7 4.074 -5.436 -9.618 1.00 0.00 O ATOM 97 NE2 GLN A 7 3.517 -4.580 -11.625 1.00 0.00 N ATOM 0 H GLN A 7 2.136 -7.922 -7.722 1.00 0.00 H new ATOM 0 HA GLN A 7 0.706 -8.161 -10.190 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.436 -7.586 -9.277 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.403 -8.574 -10.724 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.524 -6.889 -12.022 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.454 -6.326 -10.754 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.959 -4.687 -12.472 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.133 -3.774 -11.519 1.00 0.00 H new ATOM 106 N PHE A 8 1.944 -10.801 -8.814 1.00 0.00 N ATOM 107 CA PHE A 8 2.044 -12.248 -8.900 1.00 0.00 C ATOM 108 C PHE A 8 0.664 -12.900 -8.788 1.00 0.00 C ATOM 109 O PHE A 8 0.364 -13.852 -9.507 1.00 0.00 O ATOM 110 CB PHE A 8 2.909 -12.707 -7.725 1.00 0.00 C ATOM 111 CG PHE A 8 4.365 -12.994 -8.098 1.00 0.00 C ATOM 112 CD1 PHE A 8 4.663 -14.035 -8.921 1.00 0.00 C ATOM 113 CD2 PHE A 8 5.360 -12.207 -7.609 1.00 0.00 C ATOM 114 CE1 PHE A 8 6.014 -14.301 -9.267 1.00 0.00 C ATOM 115 CE2 PHE A 8 6.711 -12.473 -7.955 1.00 0.00 C ATOM 116 CZ PHE A 8 7.010 -13.515 -8.778 1.00 0.00 C ATOM 0 H PHE A 8 2.149 -10.414 -7.893 1.00 0.00 H new ATOM 0 HA PHE A 8 2.475 -12.535 -9.859 1.00 0.00 H new ATOM 0 HB2 PHE A 8 2.888 -11.940 -6.950 1.00 0.00 H new ATOM 0 HB3 PHE A 8 2.471 -13.607 -7.295 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.872 -14.659 -9.311 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.123 -11.379 -6.957 1.00 0.00 H new ATOM 0 HE1 PHE A 8 6.251 -15.129 -9.919 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.501 -11.849 -7.565 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.037 -13.717 -9.042 1.00 0.00 H new ATOM 126 N VAL A 9 -0.138 -12.362 -7.881 1.00 0.00 N ATOM 127 CA VAL A 9 -1.478 -12.880 -7.666 1.00 0.00 C ATOM 128 C VAL A 9 -2.412 -12.329 -8.745 1.00 0.00 C ATOM 129 O VAL A 9 -3.431 -12.942 -9.062 1.00 0.00 O ATOM 130 CB VAL A 9 -1.945 -12.551 -6.246 1.00 0.00 C ATOM 131 CG1 VAL A 9 -1.141 -13.337 -5.209 1.00 0.00 C ATOM 132 CG2 VAL A 9 -1.865 -11.047 -5.978 1.00 0.00 C ATOM 0 H VAL A 9 0.115 -11.573 -7.287 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.486 -13.967 -7.753 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.989 -12.852 -6.158 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.493 -13.085 -4.209 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.271 -14.405 -5.381 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.085 -13.082 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.202 -10.840 -4.962 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.835 -10.711 -6.094 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.501 -10.517 -6.687 1.00 0.00 H new ATOM 142 N GLY A 10 -2.032 -11.178 -9.280 1.00 0.00 N ATOM 143 CA GLY A 10 -2.823 -10.537 -10.317 1.00 0.00 C ATOM 144 C GLY A 10 -3.072 -11.492 -11.486 1.00 0.00 C ATOM 145 O GLY A 10 -4.217 -11.714 -11.878 1.00 0.00 O ATOM 0 H GLY A 10 -1.187 -10.673 -9.015 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.776 -10.209 -9.902 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.307 -9.646 -10.674 1.00 0.00 H new ATOM 149 N LEU A 11 -1.982 -12.031 -12.011 1.00 0.00 N ATOM 150 CA LEU A 11 -2.068 -12.958 -13.126 1.00 0.00 C ATOM 151 C LEU A 11 -2.445 -14.346 -12.603 1.00 0.00 C ATOM 152 O LEU A 11 -3.330 -15.000 -13.152 1.00 0.00 O ATOM 153 CB LEU A 11 -0.772 -12.939 -13.939 1.00 0.00 C ATOM 154 CG LEU A 11 0.490 -13.393 -13.202 1.00 0.00 C ATOM 155 CD1 LEU A 11 0.519 -14.915 -13.049 1.00 0.00 C ATOM 156 CD2 LEU A 11 1.749 -12.862 -13.890 1.00 0.00 C ATOM 0 H LEU A 11 -1.034 -11.843 -11.685 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.855 -12.652 -13.815 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.906 -13.575 -14.814 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.610 -11.925 -14.304 1.00 0.00 H new ATOM 0 HG LEU A 11 0.469 -12.969 -12.198 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.426 -15.210 -12.522 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.353 -15.240 -12.481 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.504 -15.380 -14.035 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.631 -13.200 -13.346 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.789 -13.235 -14.913 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.725 -11.772 -13.902 1.00 0.00 H new ATOM 168 N MET A 12 -1.755 -14.753 -11.549 1.00 0.00 N ATOM 169 CA MET A 12 -2.007 -16.051 -10.946 1.00 0.00 C ATOM 170 C MET A 12 -3.418 -16.118 -10.357 1.00 0.00 C ATOM 171 O MET A 12 -4.322 -16.686 -10.966 1.00 0.00 O ATOM 172 CB MET A 12 -0.980 -16.309 -9.841 1.00 0.00 C ATOM 173 CG MET A 12 -0.950 -17.790 -9.455 1.00 0.00 C ATOM 174 SD MET A 12 0.597 -18.522 -9.963 1.00 0.00 S ATOM 175 CE MET A 12 0.438 -18.385 -11.736 1.00 0.00 C ATOM 0 H MET A 12 -1.021 -14.207 -11.097 1.00 0.00 H new ATOM 0 HA MET A 12 -1.920 -16.813 -11.720 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.009 -15.997 -10.178 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.223 -15.706 -8.966 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.075 -17.896 -8.377 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.782 -18.314 -9.926 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.130 -19.076 -12.218 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.583 -18.630 -12.030 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.670 -17.365 -12.044 1.00 0.00 H new TER 185 MET A 12