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+ -145:sc= 0.849 (180deg=0.358) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.996 -0.180 -3.409 1.00 0.00 N ATOM 55 CA ILE A 4 -4.367 0.239 -3.673 1.00 0.00 C ATOM 56 C ILE A 4 -4.862 1.484 -2.958 1.00 0.00 C ATOM 57 O ILE A 4 -5.765 2.153 -3.440 1.00 0.00 O ATOM 58 CB ILE A 4 -5.371 -0.903 -3.484 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.370 -1.477 -2.044 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.071 -1.986 -4.546 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.468 -2.523 -1.807 1.00 0.00 C ATOM 0 HA ILE A 4 -4.312 0.527 -4.723 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.380 -0.517 -3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.399 -1.928 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.497 -0.660 -1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.774 -2.812 -4.432 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.174 -1.557 -5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.054 -2.354 -4.413 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.411 -2.884 -0.780 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.445 -2.071 -1.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.329 -3.358 -2.493 1.00 0.00 H new ATOM 73 N LEU A 5 -4.326 1.805 -1.769 1.00 0.00 N ATOM 74 CA LEU A 5 -4.621 2.964 -0.944 1.00 0.00 C ATOM 75 C LEU A 5 -4.824 4.300 -1.657 1.00 0.00 C ATOM 76 O LEU A 5 -5.768 5.024 -1.350 1.00 0.00 O ATOM 77 CB LEU A 5 -3.528 3.101 0.146 1.00 0.00 C ATOM 78 CG LEU A 5 -3.236 1.802 0.940 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.132 2.052 1.977 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.479 1.225 1.635 1.00 0.00 C ATOM 0 H LEU A 5 -3.622 1.208 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.605 2.755 -0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.605 3.437 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.830 3.879 0.847 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.907 1.062 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.936 1.132 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.222 2.372 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.453 2.829 2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.207 0.317 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.876 1.958 2.338 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.237 0.990 0.888 1.00 0.00 H new ATOM 92 N ALA A 6 -3.992 4.645 -2.664 1.00 0.00 N ATOM 93 CA ALA A 6 -4.195 5.829 -3.488 1.00 0.00 C ATOM 94 C ALA A 6 -5.513 5.797 -4.280 1.00 0.00 C ATOM 95 O ALA A 6 -6.279 6.758 -4.336 1.00 0.00 O ATOM 96 CB ALA A 6 -3.011 5.949 -4.467 1.00 0.00 C ATOM 0 H ALA A 6 -3.166 4.103 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.253 6.690 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.145 6.831 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.082 6.041 -3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.968 5.060 -5.096 1.00 0.00 H new ATOM 102 N SER A 7 -5.843 4.643 -4.879 1.00 0.00 N ATOM 103 CA SER A 7 -7.119 4.379 -5.521 1.00 0.00 C ATOM 104 C SER A 7 -8.279 4.237 -4.549 1.00 0.00 C ATOM 105 O SER A 7 -9.421 4.559 -4.860 1.00 0.00 O ATOM 106 CB SER A 7 -7.101 3.060 -6.340 1.00 0.00 C ATOM 107 OG SER A 7 -5.976 3.016 -7.215 1.00 0.00 O ATOM 0 H SER A 7 -5.203 3.850 -4.926 1.00 0.00 H new ATOM 0 HA SER A 7 -7.265 5.252 -6.157 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.072 2.207 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.020 2.975 -6.920 1.00 0.00 H new ATOM 0 HG SER A 7 -5.986 2.175 -7.718 1.00 0.00 H new ATOM 113 N LEU A 8 -8.049 3.734 -3.325 1.00 0.00 N ATOM 114 CA LEU A 8 -9.054 3.728 -2.277 1.00 0.00 C ATOM 115 C LEU A 8 -9.422 5.109 -1.791 1.00 0.00 C ATOM 116 O LEU A 8 -10.595 5.389 -1.540 1.00 0.00 O ATOM 117 CB LEU A 8 -8.688 2.835 -1.068 1.00 0.00 C ATOM 118 CG LEU A 8 -8.622 1.323 -1.378 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.230 0.554 -0.110 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.951 0.768 -1.922 1.00 0.00 C ATOM 0 H LEU A 8 -7.158 3.323 -3.045 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.927 3.293 -2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.722 3.154 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.421 2.998 -0.278 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.871 1.188 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.184 -0.512 -0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.254 0.895 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.973 0.732 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.845 -0.298 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.739 0.923 -1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.211 1.286 -2.845 1.00 0.00 H new ATOM 132 N ALA A 9 -8.434 6.024 -1.724 1.00 0.00 N ATOM 133 CA ALA A 9 -8.659 7.438 -1.521 1.00 0.00 C ATOM 134 C ALA A 9 -9.551 8.020 -2.604 1.00 0.00 C ATOM 135 O ALA A 9 -10.445 8.808 -2.321 1.00 0.00 O ATOM 136 CB ALA A 9 -7.321 8.198 -1.443 1.00 0.00 C ATOM 0 H ALA A 9 -7.448 5.780 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.177 7.558 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.514 9.260 -1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.732 7.813 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.769 8.060 -2.373 1.00 0.00 H new ATOM 142 N ALA A 10 -9.378 7.585 -3.866 1.00 0.00 N ATOM 143 CA ALA A 10 -10.303 7.909 -4.930 1.00 0.00 C ATOM 144 C ALA A 10 -11.716 7.373 -4.772 1.00 0.00 C ATOM 145 O ALA A 10 -12.710 8.071 -4.954 1.00 0.00 O ATOM 146 CB ALA A 10 -9.792 7.318 -6.266 1.00 0.00 C ATOM 0 H ALA A 10 -8.593 7.003 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.348 8.998 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.492 7.565 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.813 7.738 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.710 6.235 -6.177 1.00 0.00 H new ATOM 152 N LYS A 11 -11.832 6.076 -4.454 1.00 0.00 N ATOM 153 CA LYS A 11 -13.096 5.379 -4.461 1.00 0.00 C ATOM 154 C LYS A 11 -13.973 5.666 -3.260 1.00 0.00 C ATOM 155 O LYS A 11 -15.189 5.821 -3.370 1.00 0.00 O ATOM 156 CB LYS A 11 -12.839 3.849 -4.595 1.00 0.00 C ATOM 157 CG LYS A 11 -14.100 2.976 -4.778 1.00 0.00 C ATOM 158 CD LYS A 11 -14.703 2.464 -3.455 1.00 0.00 C ATOM 159 CE LYS A 11 -16.134 1.940 -3.594 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.732 1.789 -2.249 1.00 0.00 N ATOM 0 H LYS A 11 -11.040 5.492 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.653 5.753 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.177 3.683 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.308 3.508 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.856 3.554 -5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.850 2.121 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.071 1.668 -3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.691 3.272 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.729 2.629 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.134 0.982 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.363 0.963 -2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.977 1.655 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.277 2.643 -2.013 1.00 0.00 H new ATOM 174 N PHE A 12 -13.382 5.721 -2.054 1.00 0.00 N ATOM 175 CA PHE A 12 -14.129 5.997 -0.842 1.00 0.00 C ATOM 176 C PHE A 12 -14.065 7.463 -0.516 1.00 0.00 C ATOM 177 O PHE A 12 -14.768 7.981 0.351 1.00 0.00 O ATOM 178 CB PHE A 12 -13.573 5.184 0.354 1.00 0.00 C ATOM 179 CG PHE A 12 -14.081 3.768 0.319 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.347 3.467 0.851 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.284 2.722 -0.172 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.798 2.141 0.921 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.733 1.394 -0.111 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.988 1.103 0.441 1.00 0.00 C ATOM 0 H PHE A 12 -12.383 5.575 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.164 5.703 -1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.483 5.185 0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.868 5.658 1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.979 4.266 1.210 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.317 2.941 -0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.767 1.920 1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.111 0.596 -0.489 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.330 0.080 0.496 1.00 0.00 H new ATOM 194 N GLY A 13 -13.271 8.199 -1.294 1.00 0.00 N ATOM 195 CA GLY A 13 -13.344 9.627 -1.334 1.00 0.00 C ATOM 196 C GLY A 13 -13.606 10.101 -2.720 1.00 0.00 C ATOM 197 O GLY A 13 -12.669 10.581 -3.344 1.00 0.00 O ATOM 0 H GLY A 13 -12.562 7.802 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.135 9.975 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.410 10.054 -0.968 1.00 0.00 H new ATOM 201 N PRO A 14 -14.823 10.120 -3.255 1.00 0.00 N ATOM 202 CA PRO A 14 -15.114 10.873 -4.471 1.00 0.00 C ATOM 203 C PRO A 14 -14.855 12.347 -4.233 1.00 0.00 C ATOM 204 O PRO A 14 -14.354 13.036 -5.116 1.00 0.00 O ATOM 205 CB PRO A 14 -16.583 10.538 -4.784 1.00 0.00 C ATOM 206 CG PRO A 14 -17.178 10.088 -3.442 1.00 0.00 C ATOM 207 CD PRO A 14 -15.997 9.400 -2.755 1.00 0.00 C ATOM 0 HA PRO A 14 -14.483 10.615 -5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.111 11.406 -5.179 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.658 9.750 -5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.547 10.933 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.017 9.406 -3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.073 9.467 -1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.952 8.340 -3.007 1.00 0.00 H new ATOM 215 N LYS A 15 -15.120 12.828 -3.001 1.00 0.00 N ATOM 216 CA LYS A 15 -14.645 14.110 -2.531 1.00 0.00 C ATOM 217 C LYS A 15 -13.121 14.223 -2.424 1.00 0.00 C ATOM 218 O LYS A 15 -12.553 15.263 -2.738 1.00 0.00 O ATOM 219 CB LYS A 15 -15.372 14.629 -1.253 1.00 0.00 C ATOM 220 CG LYS A 15 -15.028 14.024 0.130 1.00 0.00 C ATOM 221 CD LYS A 15 -15.549 12.593 0.364 1.00 0.00 C ATOM 222 CE LYS A 15 -15.785 12.208 1.840 1.00 0.00 C ATOM 223 NZ LYS A 15 -14.537 12.249 2.641 1.00 0.00 N ATOM 0 H LYS A 15 -15.675 12.320 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.929 14.792 -3.333 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.193 15.702 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -16.442 14.492 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.945 14.024 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.435 14.674 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.486 12.472 -0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.837 11.890 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.517 12.887 2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.212 11.206 1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.747 11.983 3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.846 11.582 2.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.142 13.211 2.619 1.00 0.00 H new