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+ -147:sc= 0.813 (180deg=0.38) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.150 -0.237 -3.629 1.00 0.00 N ATOM 55 CA ILE A 4 -4.523 0.185 -3.840 1.00 0.00 C ATOM 56 C ILE A 4 -4.992 1.407 -3.082 1.00 0.00 C ATOM 57 O ILE A 4 -5.913 2.082 -3.515 1.00 0.00 O ATOM 58 CB ILE A 4 -5.542 -0.952 -3.668 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.791 -1.433 -2.209 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.175 -2.117 -4.613 1.00 0.00 C ATOM 61 CD1 ILE A 4 -4.619 -2.114 -1.490 1.00 0.00 C ATOM 0 HA ILE A 4 -4.485 0.492 -4.885 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.508 -0.530 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.097 -0.571 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.631 -2.127 -2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.897 -2.925 -4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.191 -1.767 -5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.177 -2.483 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.926 -2.399 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.320 -3.004 -2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.778 -1.423 -1.431 1.00 0.00 H new ATOM 73 N LEU A 5 -4.415 1.697 -1.905 1.00 0.00 N ATOM 74 CA LEU A 5 -4.673 2.841 -1.048 1.00 0.00 C ATOM 75 C LEU A 5 -4.896 4.188 -1.737 1.00 0.00 C ATOM 76 O LEU A 5 -5.819 4.919 -1.388 1.00 0.00 O ATOM 77 CB LEU A 5 -3.533 2.953 -0.006 1.00 0.00 C ATOM 78 CG LEU A 5 -3.190 1.636 0.733 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.032 1.869 1.713 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.392 1.032 1.476 1.00 0.00 C ATOM 0 H LEU A 5 -3.703 1.084 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.638 2.633 -0.586 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.636 3.314 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.809 3.705 0.733 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.895 0.915 -0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.798 0.937 2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.154 2.211 1.164 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.320 2.625 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.087 0.111 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.755 1.742 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.188 0.813 0.764 1.00 0.00 H new ATOM 92 N ALA A 6 -4.101 4.531 -2.773 1.00 0.00 N ATOM 93 CA ALA A 6 -4.313 5.720 -3.587 1.00 0.00 C ATOM 94 C ALA A 6 -5.658 5.706 -4.330 1.00 0.00 C ATOM 95 O ALA A 6 -6.413 6.678 -4.358 1.00 0.00 O ATOM 96 CB ALA A 6 -3.165 5.821 -4.614 1.00 0.00 C ATOM 0 H ALA A 6 -3.292 3.979 -3.060 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.329 6.581 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.308 6.707 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.213 5.895 -4.089 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.163 4.933 -5.246 1.00 0.00 H new ATOM 102 N SER A 7 -6.017 4.555 -4.920 1.00 0.00 N ATOM 103 CA SER A 7 -7.310 4.309 -5.531 1.00 0.00 C ATOM 104 C SER A 7 -8.442 4.158 -4.528 1.00 0.00 C ATOM 105 O SER A 7 -9.596 4.456 -4.814 1.00 0.00 O ATOM 106 CB SER A 7 -7.323 2.998 -6.363 1.00 0.00 C ATOM 107 OG SER A 7 -6.216 2.945 -7.262 1.00 0.00 O ATOM 0 H SER A 7 -5.389 3.753 -4.981 1.00 0.00 H new ATOM 0 HA SER A 7 -7.467 5.191 -6.152 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.292 2.139 -5.693 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.255 2.930 -6.925 1.00 0.00 H new ATOM 0 HG SER A 7 -6.248 2.109 -7.772 1.00 0.00 H new ATOM 113 N LEU A 8 -8.171 3.673 -3.306 1.00 0.00 N ATOM 114 CA LEU A 8 -9.141 3.685 -2.225 1.00 0.00 C ATOM 115 C LEU A 8 -9.490 5.073 -1.752 1.00 0.00 C ATOM 116 O LEU A 8 -10.660 5.369 -1.514 1.00 0.00 O ATOM 117 CB LEU A 8 -8.736 2.817 -1.011 1.00 0.00 C ATOM 118 CG LEU A 8 -8.693 1.299 -1.283 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.261 0.563 -0.008 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.043 0.737 -1.760 1.00 0.00 C ATOM 0 H LEU A 8 -7.272 3.264 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.028 3.239 -2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.753 3.137 -0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.437 3.006 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.974 1.139 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.230 -0.510 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.271 0.906 0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.974 0.769 0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.950 -0.335 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.801 0.916 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.336 1.231 -2.686 1.00 0.00 H new ATOM 132 N ALA A 9 -8.491 5.976 -1.683 1.00 0.00 N ATOM 133 CA ALA A 9 -8.706 7.391 -1.477 1.00 0.00 C ATOM 134 C ALA A 9 -9.590 7.972 -2.567 1.00 0.00 C ATOM 135 O ALA A 9 -10.529 8.706 -2.288 1.00 0.00 O ATOM 136 CB ALA A 9 -7.359 8.135 -1.400 1.00 0.00 C ATOM 0 H ALA A 9 -7.507 5.723 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.223 7.524 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.539 9.199 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.773 7.741 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.811 7.992 -2.331 1.00 0.00 H new ATOM 142 N ALA A 10 -9.369 7.573 -3.831 1.00 0.00 N ATOM 143 CA ALA A 10 -10.236 7.923 -4.934 1.00 0.00 C ATOM 144 C ALA A 10 -11.678 7.446 -4.845 1.00 0.00 C ATOM 145 O ALA A 10 -12.632 8.173 -5.108 1.00 0.00 O ATOM 146 CB ALA A 10 -9.675 7.289 -6.227 1.00 0.00 C ATOM 0 H ALA A 10 -8.574 6.995 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.253 9.013 -4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.320 7.545 -7.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.670 7.668 -6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.639 6.205 -6.115 1.00 0.00 H new ATOM 152 N LYS A 11 -11.861 6.163 -4.503 1.00 0.00 N ATOM 153 CA LYS A 11 -13.153 5.526 -4.518 1.00 0.00 C ATOM 154 C LYS A 11 -14.002 5.821 -3.299 1.00 0.00 C ATOM 155 O LYS A 11 -15.212 6.024 -3.390 1.00 0.00 O ATOM 156 CB LYS A 11 -12.955 3.988 -4.679 1.00 0.00 C ATOM 157 CG LYS A 11 -14.248 3.148 -4.769 1.00 0.00 C ATOM 158 CD LYS A 11 -14.739 2.629 -3.402 1.00 0.00 C ATOM 159 CE LYS A 11 -16.227 2.275 -3.373 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.687 2.208 -1.969 1.00 0.00 N ATOM 0 H LYS A 11 -11.102 5.548 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.703 5.941 -5.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.365 3.809 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.368 3.626 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.034 3.752 -5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.075 2.299 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.160 1.747 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.541 3.387 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.801 3.023 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.395 1.319 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.429 1.485 -1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.887 1.960 -1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.069 3.132 -1.684 1.00 0.00 H new ATOM 174 N PHE A 12 -13.406 5.802 -2.093 1.00 0.00 N ATOM 175 CA PHE A 12 -14.145 6.087 -0.878 1.00 0.00 C ATOM 176 C PHE A 12 -14.184 7.564 -0.606 1.00 0.00 C ATOM 177 O PHE A 12 -15.069 8.067 0.084 1.00 0.00 O ATOM 178 CB PHE A 12 -13.557 5.342 0.347 1.00 0.00 C ATOM 179 CG PHE A 12 -14.048 3.919 0.385 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.261 3.618 1.030 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.291 2.867 -0.157 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.696 2.292 1.160 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.728 1.539 -0.042 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.926 1.251 0.625 1.00 0.00 C ATOM 0 H PHE A 12 -12.419 5.592 -1.948 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.162 5.727 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.468 5.356 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.843 5.856 1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.865 4.419 1.430 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.364 3.083 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.622 2.073 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.141 0.739 -0.468 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.256 0.228 0.727 1.00 0.00 H new ATOM 194 N GLY A 13 -13.267 8.310 -1.232 1.00 0.00 N ATOM 195 CA GLY A 13 -13.367 9.738 -1.337 1.00 0.00 C ATOM 196 C GLY A 13 -13.610 10.161 -2.751 1.00 0.00 C ATOM 197 O GLY A 13 -12.658 10.577 -3.400 1.00 0.00 O ATOM 0 H GLY A 13 -12.436 7.921 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.178 10.096 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.449 10.197 -0.970 1.00 0.00 H new ATOM 201 N PRO A 14 -14.830 10.213 -3.283 1.00 0.00 N ATOM 202 CA PRO A 14 -15.129 11.044 -4.445 1.00 0.00 C ATOM 203 C PRO A 14 -14.882 12.497 -4.097 1.00 0.00 C ATOM 204 O PRO A 14 -14.476 13.277 -4.951 1.00 0.00 O ATOM 205 CB PRO A 14 -16.597 10.727 -4.769 1.00 0.00 C ATOM 206 CG PRO A 14 -17.195 10.255 -3.437 1.00 0.00 C ATOM 207 CD PRO A 14 -16.023 9.544 -2.758 1.00 0.00 C ATOM 0 HA PRO A 14 -14.502 10.848 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.118 11.606 -5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.676 9.955 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.558 11.092 -2.840 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.039 9.583 -3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.081 9.631 -1.673 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.016 8.479 -2.992 1.00 0.00 H new ATOM 215 N LYS A 15 -15.058 12.854 -2.808 1.00 0.00 N ATOM 216 CA LYS A 15 -14.555 14.079 -2.230 1.00 0.00 C ATOM 217 C LYS A 15 -13.030 14.190 -2.329 1.00 0.00 C ATOM 218 O LYS A 15 -12.490 15.200 -2.766 1.00 0.00 O ATOM 219 CB LYS A 15 -14.901 14.157 -0.714 1.00 0.00 C ATOM 220 CG LYS A 15 -16.398 14.115 -0.359 1.00 0.00 C ATOM 221 CD LYS A 15 -16.610 14.198 1.169 1.00 0.00 C ATOM 222 CE LYS A 15 -18.083 14.149 1.605 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.202 14.218 3.084 1.00 0.00 N ATOM 0 H LYS A 15 -15.567 12.274 -2.141 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.026 14.883 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.404 13.331 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.479 15.078 -0.312 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.914 14.942 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.840 13.195 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.075 13.376 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.165 15.123 1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.628 14.978 1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.543 13.230 1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.206 14.183 3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.701 13.413 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.783 15.107 3.425 1.00 0.00 H new