USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.08 (180deg=1.08) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.820 -0.381 -4.223 1.00 0.00 N ATOM 55 CA ILE A 4 -4.212 0.027 -4.381 1.00 0.00 C ATOM 56 C ILE A 4 -4.722 1.114 -3.452 1.00 0.00 C ATOM 57 O ILE A 4 -5.660 1.816 -3.797 1.00 0.00 O ATOM 58 CB ILE A 4 -5.174 -1.166 -4.346 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.126 -1.948 -3.010 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.869 -2.067 -5.565 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.200 -3.039 -2.907 1.00 0.00 C ATOM 0 HA ILE A 4 -4.199 0.483 -5.371 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.197 -0.796 -4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.142 -2.404 -2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.248 -1.249 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.542 -2.924 -5.561 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.012 -1.497 -6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.838 -2.416 -5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.111 -3.548 -1.947 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.188 -2.586 -2.987 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.065 -3.759 -3.714 1.00 0.00 H new ATOM 73 N LEU A 5 -4.165 1.258 -2.238 1.00 0.00 N ATOM 74 CA LEU A 5 -4.470 2.292 -1.262 1.00 0.00 C ATOM 75 C LEU A 5 -4.650 3.713 -1.796 1.00 0.00 C ATOM 76 O LEU A 5 -5.602 4.398 -1.428 1.00 0.00 O ATOM 77 CB LEU A 5 -3.373 2.282 -0.170 1.00 0.00 C ATOM 78 CG LEU A 5 -3.095 0.899 0.468 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.943 1.006 1.478 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.334 0.300 1.152 1.00 0.00 C ATOM 0 H LEU A 5 -3.450 0.613 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.455 2.031 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.446 2.658 -0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.660 2.978 0.618 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.818 0.226 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.756 0.028 1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.044 1.352 0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.211 1.714 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.080 -0.669 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.672 0.970 1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.130 0.174 0.418 1.00 0.00 H new ATOM 92 N ALA A 6 -3.786 4.176 -2.726 1.00 0.00 N ATOM 93 CA ALA A 6 -3.963 5.451 -3.408 1.00 0.00 C ATOM 94 C ALA A 6 -5.255 5.516 -4.231 1.00 0.00 C ATOM 95 O ALA A 6 -6.019 6.478 -4.187 1.00 0.00 O ATOM 96 CB ALA A 6 -2.762 5.672 -4.346 1.00 0.00 C ATOM 0 H ALA A 6 -2.951 3.667 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.029 6.227 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.877 6.623 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.842 5.687 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.716 4.863 -5.075 1.00 0.00 H new ATOM 102 N SER A 7 -5.557 4.442 -4.979 1.00 0.00 N ATOM 103 CA SER A 7 -6.800 4.256 -5.706 1.00 0.00 C ATOM 104 C SER A 7 -8.020 4.080 -4.817 1.00 0.00 C ATOM 105 O SER A 7 -9.129 4.476 -5.164 1.00 0.00 O ATOM 106 CB SER A 7 -6.772 3.001 -6.623 1.00 0.00 C ATOM 107 OG SER A 7 -5.579 2.952 -7.403 1.00 0.00 O ATOM 0 H SER A 7 -4.913 3.659 -5.091 1.00 0.00 H new ATOM 0 HA SER A 7 -6.883 5.178 -6.281 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.846 2.101 -6.013 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.640 3.011 -7.283 1.00 0.00 H new ATOM 0 HG SER A 7 -5.590 2.151 -7.968 1.00 0.00 H new ATOM 113 N LEU A 8 -7.876 3.449 -3.640 1.00 0.00 N ATOM 114 CA LEU A 8 -8.926 3.376 -2.643 1.00 0.00 C ATOM 115 C LEU A 8 -9.278 4.717 -2.047 1.00 0.00 C ATOM 116 O LEU A 8 -10.456 5.050 -1.928 1.00 0.00 O ATOM 117 CB LEU A 8 -8.600 2.382 -1.499 1.00 0.00 C ATOM 118 CG LEU A 8 -8.548 0.897 -1.922 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.105 0.030 -0.735 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.899 0.386 -2.448 1.00 0.00 C ATOM 0 H LEU A 8 -7.016 2.975 -3.363 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.792 3.008 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.639 2.654 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.349 2.495 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.827 0.823 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.071 -1.016 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.115 0.344 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.814 0.145 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.806 -0.662 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.654 0.486 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.196 0.972 -3.318 1.00 0.00 H new ATOM 132 N ALA A 9 -8.264 5.548 -1.734 1.00 0.00 N ATOM 133 CA ALA A 9 -8.446 6.932 -1.345 1.00 0.00 C ATOM 134 C ALA A 9 -9.152 7.723 -2.432 1.00 0.00 C ATOM 135 O ALA A 9 -10.058 8.507 -2.173 1.00 0.00 O ATOM 136 CB ALA A 9 -7.078 7.560 -1.017 1.00 0.00 C ATOM 0 H ALA A 9 -7.286 5.257 -1.749 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.077 6.963 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.216 8.601 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.613 7.012 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.436 7.512 -1.896 1.00 0.00 H new ATOM 142 N ALA A 10 -8.786 7.472 -3.697 1.00 0.00 N ATOM 143 CA ALA A 10 -9.468 8.022 -4.837 1.00 0.00 C ATOM 144 C ALA A 10 -10.929 7.619 -5.036 1.00 0.00 C ATOM 145 O ALA A 10 -11.808 8.440 -5.276 1.00 0.00 O ATOM 146 CB ALA A 10 -8.700 7.580 -6.097 1.00 0.00 C ATOM 0 H ALA A 10 -7.997 6.873 -3.941 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.488 9.097 -4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.192 7.981 -6.983 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.677 7.954 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.686 6.491 -6.152 1.00 0.00 H new ATOM 152 N LYS A 11 -11.244 6.319 -4.962 1.00 0.00 N ATOM 153 CA LYS A 11 -12.587 5.854 -5.234 1.00 0.00 C ATOM 154 C LYS A 11 -13.515 6.019 -4.048 1.00 0.00 C ATOM 155 O LYS A 11 -14.653 6.469 -4.180 1.00 0.00 O ATOM 156 CB LYS A 11 -12.528 4.357 -5.668 1.00 0.00 C ATOM 157 CG LYS A 11 -13.830 3.704 -6.200 1.00 0.00 C ATOM 158 CD LYS A 11 -14.858 3.354 -5.106 1.00 0.00 C ATOM 159 CE LYS A 11 -15.971 2.389 -5.506 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.872 2.221 -4.343 1.00 0.00 N ATOM 0 H LYS A 11 -10.582 5.583 -4.716 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.996 6.468 -6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.766 4.263 -6.442 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.187 3.774 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.296 4.381 -6.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.571 2.795 -6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.323 2.926 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.317 4.280 -4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.523 2.777 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.553 1.428 -5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.631 1.553 -4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.331 1.852 -3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.288 3.140 -4.090 1.00 0.00 H new ATOM 174 N PHE A 12 -13.067 5.634 -2.839 1.00 0.00 N ATOM 175 CA PHE A 12 -13.931 5.624 -1.675 1.00 0.00 C ATOM 176 C PHE A 12 -13.862 6.931 -0.942 1.00 0.00 C ATOM 177 O PHE A 12 -14.698 7.231 -0.094 1.00 0.00 O ATOM 178 CB PHE A 12 -13.574 4.478 -0.693 1.00 0.00 C ATOM 179 CG PHE A 12 -14.132 3.168 -1.179 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.460 2.821 -0.877 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.330 2.249 -1.873 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.974 1.570 -1.242 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.844 1.000 -2.254 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.165 0.659 -1.933 1.00 0.00 C ATOM 0 H PHE A 12 -12.111 5.329 -2.657 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.943 5.462 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.491 4.403 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.971 4.703 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.091 3.527 -0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.309 2.505 -2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.991 1.309 -0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.222 0.302 -2.794 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.559 -0.305 -2.218 1.00 0.00 H new ATOM 194 N GLY A 13 -12.924 7.795 -1.348 1.00 0.00 N ATOM 195 CA GLY A 13 -13.026 9.211 -1.114 1.00 0.00 C ATOM 196 C GLY A 13 -13.446 9.925 -2.366 1.00 0.00 C ATOM 197 O GLY A 13 -12.581 10.523 -2.997 1.00 0.00 O ATOM 0 H GLY A 13 -12.079 7.516 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.748 9.403 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.066 9.599 -0.773 1.00 0.00 H new ATOM 201 N PRO A 14 -14.711 10.015 -2.783 1.00 0.00 N ATOM 202 CA PRO A 14 -15.106 10.931 -3.848 1.00 0.00 C ATOM 203 C PRO A 14 -15.033 12.349 -3.327 1.00 0.00 C ATOM 204 O PRO A 14 -14.954 13.294 -4.101 1.00 0.00 O ATOM 205 CB PRO A 14 -16.539 10.495 -4.187 1.00 0.00 C ATOM 206 CG PRO A 14 -17.082 9.921 -2.874 1.00 0.00 C ATOM 207 CD PRO A 14 -15.849 9.250 -2.263 1.00 0.00 C ATOM 0 HA PRO A 14 -14.470 10.904 -4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.140 11.337 -4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.550 9.749 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.481 10.701 -2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.887 9.207 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.881 9.280 -1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.786 8.201 -2.552 1.00 0.00 H new ATOM 215 N LYS A 15 -15.043 12.519 -1.992 1.00 0.00 N ATOM 216 CA LYS A 15 -14.603 13.733 -1.354 1.00 0.00 C ATOM 217 C LYS A 15 -13.102 13.970 -1.526 1.00 0.00 C ATOM 218 O LYS A 15 -12.679 15.065 -1.882 1.00 0.00 O ATOM 219 CB LYS A 15 -14.957 13.701 0.156 1.00 0.00 C ATOM 220 CG LYS A 15 -14.765 15.033 0.913 1.00 0.00 C ATOM 221 CD LYS A 15 -16.032 15.913 1.007 1.00 0.00 C ATOM 222 CE LYS A 15 -16.516 16.506 -0.322 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.700 17.365 -0.086 1.00 0.00 N ATOM 0 H LYS A 15 -15.362 11.803 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.124 14.558 -1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.997 13.390 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.346 12.938 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.416 14.814 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -13.978 15.605 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.838 15.317 1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.836 16.730 1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.718 17.089 -0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.769 15.706 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.025 17.765 -0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.463 16.797 0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.445 18.137 0.562 1.00 0.00 H new