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+ -154:sc= 0.921 (180deg=0.548) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.429 -0.243 -4.239 1.00 0.00 N ATOM 55 CA ILE A 4 -4.830 0.104 -4.116 1.00 0.00 C ATOM 56 C ILE A 4 -5.167 1.311 -3.272 1.00 0.00 C ATOM 57 O ILE A 4 -6.196 1.933 -3.483 1.00 0.00 O ATOM 58 CB ILE A 4 -5.699 -1.089 -3.710 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.334 -1.668 -2.320 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.604 -2.153 -4.828 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.294 -2.770 -1.855 1.00 0.00 C ATOM 0 HA ILE A 4 -5.073 0.407 -5.134 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.730 -0.752 -3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.321 -2.068 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.333 -0.862 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.216 -3.015 -4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.963 -1.729 -5.766 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.567 -2.466 -4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.984 -3.133 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.305 -2.368 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.277 -3.593 -2.570 1.00 0.00 H new ATOM 73 N LEU A 5 -4.354 1.661 -2.260 1.00 0.00 N ATOM 74 CA LEU A 5 -4.596 2.758 -1.340 1.00 0.00 C ATOM 75 C LEU A 5 -4.854 4.111 -1.993 1.00 0.00 C ATOM 76 O LEU A 5 -5.744 4.849 -1.575 1.00 0.00 O ATOM 77 CB LEU A 5 -3.428 2.859 -0.331 1.00 0.00 C ATOM 78 CG LEU A 5 -3.109 1.542 0.416 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.911 1.739 1.353 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.309 1.003 1.211 1.00 0.00 C ATOM 0 H LEU A 5 -3.485 1.164 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.529 2.513 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.534 3.187 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.664 3.630 0.403 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.866 0.800 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.698 0.805 1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.039 2.038 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.144 2.515 2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.026 0.078 1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.615 1.741 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.138 0.807 0.531 1.00 0.00 H new ATOM 92 N ALA A 6 -4.137 4.441 -3.087 1.00 0.00 N ATOM 93 CA ALA A 6 -4.436 5.605 -3.903 1.00 0.00 C ATOM 94 C ALA A 6 -5.831 5.542 -4.539 1.00 0.00 C ATOM 95 O ALA A 6 -6.609 6.493 -4.518 1.00 0.00 O ATOM 96 CB ALA A 6 -3.376 5.696 -5.020 1.00 0.00 C ATOM 0 H ALA A 6 -3.338 3.900 -3.418 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.418 6.483 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.581 6.564 -5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.386 5.795 -4.575 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.411 4.793 -5.629 1.00 0.00 H new ATOM 102 N SER A 7 -6.208 4.373 -5.083 1.00 0.00 N ATOM 103 CA SER A 7 -7.527 4.101 -5.629 1.00 0.00 C ATOM 104 C SER A 7 -8.640 4.059 -4.596 1.00 0.00 C ATOM 105 O SER A 7 -9.773 4.451 -4.853 1.00 0.00 O ATOM 106 CB SER A 7 -7.591 2.737 -6.370 1.00 0.00 C ATOM 107 OG SER A 7 -6.502 2.593 -7.281 1.00 0.00 O ATOM 0 H SER A 7 -5.577 3.575 -5.152 1.00 0.00 H new ATOM 0 HA SER A 7 -7.683 4.941 -6.306 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.571 1.924 -5.644 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.534 2.658 -6.911 1.00 0.00 H new ATOM 0 HG SER A 7 -6.566 1.725 -7.732 1.00 0.00 H new ATOM 113 N LEU A 8 -8.369 3.556 -3.381 1.00 0.00 N ATOM 114 CA LEU A 8 -9.285 3.608 -2.259 1.00 0.00 C ATOM 115 C LEU A 8 -9.559 5.010 -1.774 1.00 0.00 C ATOM 116 O LEU A 8 -10.706 5.357 -1.490 1.00 0.00 O ATOM 117 CB LEU A 8 -8.828 2.719 -1.077 1.00 0.00 C ATOM 118 CG LEU A 8 -8.866 1.199 -1.362 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.278 0.429 -0.172 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.285 0.680 -1.653 1.00 0.00 C ATOM 0 H LEU A 8 -7.486 3.095 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.221 3.207 -2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.811 2.998 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.461 2.930 -0.215 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.268 1.032 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.308 -0.641 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.245 0.739 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.862 0.641 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.248 -0.392 -1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.926 0.872 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.687 1.192 -2.527 1.00 0.00 H new ATOM 132 N ALA A 9 -8.519 5.870 -1.751 1.00 0.00 N ATOM 133 CA ALA A 9 -8.662 7.295 -1.543 1.00 0.00 C ATOM 134 C ALA A 9 -9.565 7.919 -2.592 1.00 0.00 C ATOM 135 O ALA A 9 -10.403 8.754 -2.276 1.00 0.00 O ATOM 136 CB ALA A 9 -7.284 7.986 -1.521 1.00 0.00 C ATOM 0 H ALA A 9 -7.552 5.573 -1.880 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.133 7.444 -0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.416 9.056 -1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.682 7.572 -0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.778 7.819 -2.472 1.00 0.00 H new ATOM 142 N ALA A 10 -9.463 7.479 -3.859 1.00 0.00 N ATOM 143 CA ALA A 10 -10.403 7.861 -4.890 1.00 0.00 C ATOM 144 C ALA A 10 -11.838 7.386 -4.734 1.00 0.00 C ATOM 145 O ALA A 10 -12.795 8.139 -4.886 1.00 0.00 O ATOM 146 CB ALA A 10 -9.921 7.315 -6.252 1.00 0.00 C ATOM 0 H ALA A 10 -8.725 6.852 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.424 8.948 -4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.628 7.602 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.940 7.729 -6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.854 6.228 -6.205 1.00 0.00 H new ATOM 152 N LYS A 11 -12.024 6.088 -4.456 1.00 0.00 N ATOM 153 CA LYS A 11 -13.329 5.472 -4.461 1.00 0.00 C ATOM 154 C LYS A 11 -14.157 5.769 -3.231 1.00 0.00 C ATOM 155 O LYS A 11 -15.361 6.015 -3.309 1.00 0.00 O ATOM 156 CB LYS A 11 -13.175 3.932 -4.650 1.00 0.00 C ATOM 157 CG LYS A 11 -14.484 3.133 -4.859 1.00 0.00 C ATOM 158 CD LYS A 11 -15.151 2.659 -3.550 1.00 0.00 C ATOM 159 CE LYS A 11 -16.542 2.044 -3.729 1.00 0.00 C ATOM 160 NZ LYS A 11 -17.209 1.968 -2.409 1.00 0.00 N ATOM 0 H LYS A 11 -11.265 5.448 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.876 5.910 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.526 3.756 -5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.664 3.529 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.191 3.753 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.271 2.263 -5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.502 1.925 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.228 3.507 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.135 2.648 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.460 1.049 -4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.910 1.200 -2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.500 1.781 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.687 2.870 -2.209 1.00 0.00 H new ATOM 174 N PHE A 12 -13.540 5.726 -2.038 1.00 0.00 N ATOM 175 CA PHE A 12 -14.253 5.987 -0.803 1.00 0.00 C ATOM 176 C PHE A 12 -14.096 7.428 -0.411 1.00 0.00 C ATOM 177 O PHE A 12 -14.788 7.956 0.457 1.00 0.00 O ATOM 178 CB PHE A 12 -13.739 5.077 0.339 1.00 0.00 C ATOM 179 CG PHE A 12 -14.325 3.696 0.218 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.619 3.443 0.709 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.578 2.628 -0.306 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.142 2.143 0.714 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.100 1.326 -0.310 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.379 1.082 0.209 1.00 0.00 C ATOM 0 H PHE A 12 -12.550 5.512 -1.916 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.308 5.769 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.651 5.021 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.006 5.508 1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.216 4.260 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.593 2.811 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.131 1.959 1.106 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.516 0.512 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.776 0.078 0.220 1.00 0.00 H new ATOM 194 N GLY A 13 -13.233 8.138 -1.141 1.00 0.00 N ATOM 195 CA GLY A 13 -13.238 9.570 -1.161 1.00 0.00 C ATOM 196 C GLY A 13 -13.538 10.089 -2.527 1.00 0.00 C ATOM 197 O GLY A 13 -12.606 10.570 -3.161 1.00 0.00 O ATOM 0 H GLY A 13 -12.515 7.717 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.981 9.944 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.269 9.944 -0.832 1.00 0.00 H new ATOM 201 N PRO A 14 -14.765 10.143 -3.042 1.00 0.00 N ATOM 202 CA PRO A 14 -15.046 10.889 -4.265 1.00 0.00 C ATOM 203 C PRO A 14 -14.754 12.355 -4.036 1.00 0.00 C ATOM 204 O PRO A 14 -14.202 13.018 -4.907 1.00 0.00 O ATOM 205 CB PRO A 14 -16.525 10.591 -4.561 1.00 0.00 C ATOM 206 CG PRO A 14 -17.126 10.200 -3.204 1.00 0.00 C ATOM 207 CD PRO A 14 -15.963 9.496 -2.501 1.00 0.00 C ATOM 0 HA PRO A 14 -14.429 10.606 -5.118 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.028 11.463 -4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.628 9.784 -5.287 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.465 11.073 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.986 9.541 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.023 9.613 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.964 8.426 -2.707 1.00 0.00 H new ATOM 215 N LYS A 15 -15.036 12.852 -2.815 1.00 0.00 N ATOM 216 CA LYS A 15 -14.555 14.132 -2.348 1.00 0.00 C ATOM 217 C LYS A 15 -13.032 14.214 -2.232 1.00 0.00 C ATOM 218 O LYS A 15 -12.431 15.244 -2.521 1.00 0.00 O ATOM 219 CB LYS A 15 -15.270 14.620 -1.052 1.00 0.00 C ATOM 220 CG LYS A 15 -14.739 14.169 0.332 1.00 0.00 C ATOM 221 CD LYS A 15 -14.922 12.674 0.651 1.00 0.00 C ATOM 222 CE LYS A 15 -14.883 12.318 2.150 1.00 0.00 C ATOM 223 NZ LYS A 15 -13.609 12.735 2.785 1.00 0.00 N ATOM 0 H LYS A 15 -15.611 12.358 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.830 14.833 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.261 15.710 -1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -16.313 14.309 -1.118 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.677 14.409 0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.241 14.753 1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.876 12.344 0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.142 12.111 0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.717 12.800 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.014 11.243 2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.623 12.478 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.814 12.256 2.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.496 13.765 2.692 1.00 0.00 H new