USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 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+ -144:sc= 0.683 (180deg=0.225) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00274) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.896 0.496 -4.654 1.00 0.00 N ATOM 55 CA ILE A 4 -4.325 0.650 -4.500 1.00 0.00 C ATOM 56 C ILE A 4 -4.790 1.601 -3.420 1.00 0.00 C ATOM 57 O ILE A 4 -5.872 2.154 -3.525 1.00 0.00 O ATOM 58 CB ILE A 4 -5.055 -0.689 -4.348 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.631 -1.481 -3.084 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.845 -1.506 -5.643 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.501 -2.720 -2.828 1.00 0.00 C ATOM 0 HA ILE A 4 -4.599 1.120 -5.445 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.117 -0.490 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.591 -1.790 -3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.682 -0.823 -2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.357 -2.464 -5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.250 -0.954 -6.491 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.779 -1.677 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.153 -3.230 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.538 -2.414 -2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.430 -3.397 -3.680 1.00 0.00 H new ATOM 73 N LEU A 5 -4.028 1.812 -2.335 1.00 0.00 N ATOM 74 CA LEU A 5 -4.408 2.703 -1.254 1.00 0.00 C ATOM 75 C LEU A 5 -4.631 4.155 -1.673 1.00 0.00 C ATOM 76 O LEU A 5 -5.589 4.791 -1.237 1.00 0.00 O ATOM 77 CB LEU A 5 -3.401 2.583 -0.084 1.00 0.00 C ATOM 78 CG LEU A 5 -3.192 1.136 0.434 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.172 1.107 1.581 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.498 0.478 0.907 1.00 0.00 C ATOM 0 H LEU A 5 -3.125 1.360 -2.193 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.390 2.371 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.440 2.984 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.746 3.206 0.742 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.815 0.564 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.043 0.082 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.216 1.494 1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.532 1.725 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.290 -0.533 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.927 1.064 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.205 0.436 0.078 1.00 0.00 H new ATOM 92 N ALA A 6 -3.805 4.689 -2.600 1.00 0.00 N ATOM 93 CA ALA A 6 -4.044 5.980 -3.224 1.00 0.00 C ATOM 94 C ALA A 6 -5.345 5.999 -4.030 1.00 0.00 C ATOM 95 O ALA A 6 -6.175 6.904 -3.936 1.00 0.00 O ATOM 96 CB ALA A 6 -2.874 6.287 -4.182 1.00 0.00 C ATOM 0 H ALA A 6 -2.957 4.225 -2.927 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.124 6.725 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.038 7.253 -4.659 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.941 6.314 -3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.816 5.511 -4.945 1.00 0.00 H new ATOM 102 N SER A 7 -5.569 4.932 -4.818 1.00 0.00 N ATOM 103 CA SER A 7 -6.774 4.711 -5.595 1.00 0.00 C ATOM 104 C SER A 7 -8.027 4.538 -4.761 1.00 0.00 C ATOM 105 O SER A 7 -9.098 4.999 -5.133 1.00 0.00 O ATOM 106 CB SER A 7 -6.685 3.429 -6.469 1.00 0.00 C ATOM 107 OG SER A 7 -5.445 3.363 -7.171 1.00 0.00 O ATOM 0 H SER A 7 -4.886 4.183 -4.926 1.00 0.00 H new ATOM 0 HA SER A 7 -6.844 5.616 -6.198 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.794 2.548 -5.837 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.510 3.415 -7.182 1.00 0.00 H new ATOM 0 HG SER A 7 -5.418 2.545 -7.711 1.00 0.00 H new ATOM 113 N LEU A 8 -7.946 3.840 -3.617 1.00 0.00 N ATOM 114 CA LEU A 8 -9.021 3.672 -2.665 1.00 0.00 C ATOM 115 C LEU A 8 -9.438 4.949 -1.988 1.00 0.00 C ATOM 116 O LEU A 8 -10.633 5.199 -1.842 1.00 0.00 O ATOM 117 CB LEU A 8 -8.689 2.629 -1.566 1.00 0.00 C ATOM 118 CG LEU A 8 -8.720 1.157 -2.030 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.216 0.248 -0.902 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.125 0.701 -2.455 1.00 0.00 C ATOM 0 H LEU A 8 -7.090 3.364 -3.332 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.851 3.315 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.698 2.847 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.397 2.750 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.071 1.083 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.239 -0.790 -1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.194 0.523 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.856 0.364 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.089 -0.341 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.810 0.801 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.474 1.320 -3.282 1.00 0.00 H new ATOM 132 N ALA A 9 -8.472 5.808 -1.600 1.00 0.00 N ATOM 133 CA ALA A 9 -8.758 7.122 -1.059 1.00 0.00 C ATOM 134 C ALA A 9 -9.553 7.958 -2.045 1.00 0.00 C ATOM 135 O ALA A 9 -10.597 8.518 -1.726 1.00 0.00 O ATOM 136 CB ALA A 9 -7.432 7.821 -0.700 1.00 0.00 C ATOM 0 H ALA A 9 -7.476 5.595 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.365 7.011 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.641 8.810 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.898 7.228 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.819 7.920 -1.596 1.00 0.00 H new ATOM 142 N ALA A 10 -9.117 7.946 -3.311 1.00 0.00 N ATOM 143 CA ALA A 10 -9.841 8.511 -4.416 1.00 0.00 C ATOM 144 C ALA A 10 -11.212 7.869 -4.712 1.00 0.00 C ATOM 145 O ALA A 10 -12.228 8.533 -4.884 1.00 0.00 O ATOM 146 CB ALA A 10 -8.912 8.342 -5.632 1.00 0.00 C ATOM 0 H ALA A 10 -8.227 7.529 -3.584 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.087 9.546 -4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.396 8.751 -6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.977 8.872 -5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.705 7.283 -5.787 1.00 0.00 H new ATOM 152 N LYS A 11 -11.312 6.536 -4.786 1.00 0.00 N ATOM 153 CA LYS A 11 -12.559 5.879 -5.121 1.00 0.00 C ATOM 154 C LYS A 11 -13.621 5.913 -4.032 1.00 0.00 C ATOM 155 O LYS A 11 -14.810 6.099 -4.299 1.00 0.00 O ATOM 156 CB LYS A 11 -12.292 4.400 -5.542 1.00 0.00 C ATOM 157 CG LYS A 11 -13.532 3.587 -5.988 1.00 0.00 C ATOM 158 CD LYS A 11 -14.231 2.831 -4.836 1.00 0.00 C ATOM 159 CE LYS A 11 -15.762 2.819 -4.940 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.359 2.510 -3.621 1.00 0.00 N ATOM 0 H LYS A 11 -10.534 5.898 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.968 6.457 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.570 4.400 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.826 3.883 -4.703 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.249 4.263 -6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.229 2.869 -6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.870 1.803 -4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.944 3.287 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.118 3.788 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.079 2.078 -5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.212 1.929 -3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.671 1.988 -3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.615 3.396 -3.140 1.00 0.00 H new ATOM 174 N PHE A 12 -13.244 5.666 -2.764 1.00 0.00 N ATOM 175 CA PHE A 12 -14.210 5.612 -1.684 1.00 0.00 C ATOM 176 C PHE A 12 -14.505 6.969 -1.121 1.00 0.00 C ATOM 177 O PHE A 12 -15.593 7.211 -0.603 1.00 0.00 O ATOM 178 CB PHE A 12 -13.752 4.673 -0.535 1.00 0.00 C ATOM 179 CG PHE A 12 -14.260 3.279 -0.772 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.540 2.917 -0.317 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.467 2.314 -1.411 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.013 1.609 -0.480 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.940 1.006 -1.588 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.212 0.652 -1.118 1.00 0.00 C ATOM 0 H PHE A 12 -12.279 5.503 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.121 5.209 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.664 4.666 -0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.123 5.046 0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.165 3.655 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.484 2.581 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.993 1.338 -0.115 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.324 0.272 -2.086 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.575 -0.357 -1.247 1.00 0.00 H new ATOM 194 N GLY A 13 -13.572 7.912 -1.277 1.00 0.00 N ATOM 195 CA GLY A 13 -13.849 9.300 -1.025 1.00 0.00 C ATOM 196 C GLY A 13 -14.026 10.028 -2.315 1.00 0.00 C ATOM 197 O GLY A 13 -13.027 10.535 -2.798 1.00 0.00 O ATOM 0 H GLY A 13 -12.617 7.722 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.749 9.395 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.032 9.745 -0.456 1.00 0.00 H new ATOM 201 N PRO A 14 -15.187 10.230 -2.929 1.00 0.00 N ATOM 202 CA PRO A 14 -15.338 11.216 -3.999 1.00 0.00 C ATOM 203 C PRO A 14 -15.083 12.613 -3.459 1.00 0.00 C ATOM 204 O PRO A 14 -14.606 13.480 -4.189 1.00 0.00 O ATOM 205 CB PRO A 14 -16.774 11.001 -4.506 1.00 0.00 C ATOM 206 CG PRO A 14 -17.512 10.355 -3.326 1.00 0.00 C ATOM 207 CD PRO A 14 -16.431 9.510 -2.652 1.00 0.00 C ATOM 0 HA PRO A 14 -14.624 11.102 -4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.238 11.945 -4.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.791 10.356 -5.385 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.918 11.105 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.349 9.743 -3.662 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.608 9.418 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.405 8.499 -3.058 1.00 0.00 H new ATOM 215 N LYS A 15 -15.361 12.808 -2.152 1.00 0.00 N ATOM 216 CA LYS A 15 -14.907 13.932 -1.361 1.00 0.00 C ATOM 217 C LYS A 15 -13.387 14.032 -1.293 1.00 0.00 C ATOM 218 O LYS A 15 -12.820 15.103 -1.483 1.00 0.00 O ATOM 219 CB LYS A 15 -15.411 13.796 0.107 1.00 0.00 C ATOM 220 CG LYS A 15 -16.918 14.043 0.311 1.00 0.00 C ATOM 221 CD LYS A 15 -17.341 15.528 0.244 1.00 0.00 C ATOM 222 CE LYS A 15 -16.771 16.456 1.336 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.181 16.018 2.694 1.00 0.00 N ATOM 0 H LYS A 15 -15.930 12.153 -1.615 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.307 14.820 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.172 12.794 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.857 14.498 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.470 13.487 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.211 13.639 1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.046 15.923 -0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -18.429 15.575 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.683 16.470 1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.114 17.476 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.794 16.674 3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.219 16.012 2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -16.817 15.060 2.874 1.00 0.00 H new