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+ 175:sc= 1.44 (180deg=1.42) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.818 -1.841 -5.351 1.00 0.00 N ATOM 55 CA ILE A 4 -5.230 -1.552 -5.137 1.00 0.00 C ATOM 56 C ILE A 4 -5.555 -0.329 -4.277 1.00 0.00 C ATOM 57 O ILE A 4 -6.681 0.154 -4.288 1.00 0.00 O ATOM 58 CB ILE A 4 -6.099 -2.764 -4.761 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.851 -3.267 -3.326 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.914 -3.892 -5.807 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.855 -4.331 -2.859 1.00 0.00 C ATOM 0 HA ILE A 4 -5.523 -1.266 -6.147 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.138 -2.436 -4.776 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.844 -3.680 -3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.890 -2.419 -2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.533 -4.747 -5.534 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -6.212 -3.528 -6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.867 -4.195 -5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.615 -4.635 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.863 -3.917 -2.886 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.800 -5.197 -3.519 1.00 0.00 H new ATOM 73 N LEU A 5 -4.593 0.201 -3.484 1.00 0.00 N ATOM 74 CA LEU A 5 -4.738 1.429 -2.708 1.00 0.00 C ATOM 75 C LEU A 5 -5.230 2.626 -3.500 1.00 0.00 C ATOM 76 O LEU A 5 -5.994 3.448 -2.993 1.00 0.00 O ATOM 77 CB LEU A 5 -3.400 1.865 -2.080 1.00 0.00 C ATOM 78 CG LEU A 5 -2.899 1.010 -0.908 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.569 1.591 -0.413 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.908 0.914 0.242 1.00 0.00 C ATOM 0 H LEU A 5 -3.677 -0.234 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.484 1.162 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.637 1.862 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.501 2.895 -1.736 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.762 -0.009 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.199 0.994 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.840 1.573 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.721 2.619 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.494 0.296 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.116 1.912 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.832 0.465 -0.122 1.00 0.00 H new ATOM 92 N ALA A 6 -4.847 2.722 -4.789 1.00 0.00 N ATOM 93 CA ALA A 6 -5.353 3.729 -5.697 1.00 0.00 C ATOM 94 C ALA A 6 -6.875 3.665 -5.827 1.00 0.00 C ATOM 95 O ALA A 6 -7.565 4.675 -5.818 1.00 0.00 O ATOM 96 CB ALA A 6 -4.710 3.511 -7.081 1.00 0.00 C ATOM 0 H ALA A 6 -4.171 2.089 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.097 4.711 -5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.082 4.263 -7.777 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.627 3.598 -6.997 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.966 2.518 -7.449 1.00 0.00 H new ATOM 102 N SER A 7 -7.446 2.448 -5.871 1.00 0.00 N ATOM 103 CA SER A 7 -8.876 2.229 -5.805 1.00 0.00 C ATOM 104 C SER A 7 -9.506 2.632 -4.498 1.00 0.00 C ATOM 105 O SER A 7 -10.628 3.122 -4.481 1.00 0.00 O ATOM 106 CB SER A 7 -9.308 0.755 -6.038 1.00 0.00 C ATOM 107 OG SER A 7 -8.695 0.218 -7.208 1.00 0.00 O ATOM 0 H SER A 7 -6.907 1.586 -5.955 1.00 0.00 H new ATOM 0 HA SER A 7 -9.227 2.868 -6.616 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.036 0.152 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.392 0.702 -6.135 1.00 0.00 H new ATOM 0 HG SER A 7 -8.982 -0.711 -7.331 1.00 0.00 H new ATOM 113 N LEU A 8 -8.827 2.449 -3.348 1.00 0.00 N ATOM 114 CA LEU A 8 -9.357 2.908 -2.077 1.00 0.00 C ATOM 115 C LEU A 8 -9.523 4.413 -2.017 1.00 0.00 C ATOM 116 O LEU A 8 -10.583 4.916 -1.661 1.00 0.00 O ATOM 117 CB LEU A 8 -8.553 2.404 -0.850 1.00 0.00 C ATOM 118 CG LEU A 8 -8.406 0.868 -0.735 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.663 0.517 0.563 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.748 0.116 -0.762 1.00 0.00 C ATOM 0 H LEU A 8 -7.919 1.989 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.348 2.457 -2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.557 2.845 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.035 2.774 0.055 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.843 0.547 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.560 -0.565 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.674 0.975 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.227 0.892 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.566 -0.955 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.367 0.446 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.263 0.324 -1.700 1.00 0.00 H new ATOM 132 N ALA A 9 -8.515 5.174 -2.467 1.00 0.00 N ATOM 133 CA ALA A 9 -8.619 6.615 -2.542 1.00 0.00 C ATOM 134 C ALA A 9 -9.492 7.111 -3.693 1.00 0.00 C ATOM 135 O ALA A 9 -10.029 8.207 -3.653 1.00 0.00 O ATOM 136 CB ALA A 9 -7.208 7.215 -2.629 1.00 0.00 C ATOM 0 H ALA A 9 -7.620 4.801 -2.783 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.121 6.951 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.277 8.301 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.638 6.934 -1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.706 6.836 -3.519 1.00 0.00 H new ATOM 142 N ALA A 10 -9.709 6.306 -4.746 1.00 0.00 N ATOM 143 CA ALA A 10 -10.594 6.682 -5.828 1.00 0.00 C ATOM 144 C ALA A 10 -12.065 6.361 -5.560 1.00 0.00 C ATOM 145 O ALA A 10 -12.966 7.063 -6.013 1.00 0.00 O ATOM 146 CB ALA A 10 -10.136 5.960 -7.110 1.00 0.00 C ATOM 0 H ALA A 10 -9.275 5.390 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.532 7.765 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.793 6.233 -7.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.114 6.254 -7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.177 4.882 -6.955 1.00 0.00 H new ATOM 152 N LYS A 11 -12.357 5.292 -4.793 1.00 0.00 N ATOM 153 CA LYS A 11 -13.714 4.848 -4.523 1.00 0.00 C ATOM 154 C LYS A 11 -14.206 5.359 -3.181 1.00 0.00 C ATOM 155 O LYS A 11 -15.387 5.650 -3.005 1.00 0.00 O ATOM 156 CB LYS A 11 -13.723 3.280 -4.562 1.00 0.00 C ATOM 157 CG LYS A 11 -15.069 2.512 -4.541 1.00 0.00 C ATOM 158 CD LYS A 11 -15.779 2.525 -3.174 1.00 0.00 C ATOM 159 CE LYS A 11 -16.642 1.303 -2.858 1.00 0.00 C ATOM 160 NZ LYS A 11 -17.205 1.474 -1.500 1.00 0.00 N ATOM 0 H LYS A 11 -11.643 4.717 -4.346 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.391 5.249 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.190 2.975 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.137 2.931 -3.711 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.734 2.945 -5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.890 1.478 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.023 2.623 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.408 3.413 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.442 1.203 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.045 0.392 -2.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.863 0.695 -1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.435 1.468 -0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.713 2.380 -1.446 1.00 0.00 H new ATOM 174 N PHE A 12 -13.308 5.529 -2.195 1.00 0.00 N ATOM 175 CA PHE A 12 -13.665 6.054 -0.890 1.00 0.00 C ATOM 176 C PHE A 12 -13.093 7.448 -0.692 1.00 0.00 C ATOM 177 O PHE A 12 -13.184 8.024 0.388 1.00 0.00 O ATOM 178 CB PHE A 12 -13.190 5.126 0.275 1.00 0.00 C ATOM 179 CG PHE A 12 -13.816 3.744 0.272 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.956 3.473 1.053 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.186 2.670 -0.381 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.431 2.162 1.208 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.661 1.357 -0.241 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.778 1.102 0.565 1.00 0.00 C ATOM 0 H PHE A 12 -12.318 5.303 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.754 6.099 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.106 5.021 0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.415 5.611 1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.473 4.287 1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.322 2.859 -1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.299 1.970 1.822 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.167 0.545 -0.753 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.135 0.091 0.691 1.00 0.00 H new ATOM 194 N GLY A 13 -12.533 8.066 -1.751 1.00 0.00 N ATOM 195 CA GLY A 13 -11.998 9.421 -1.663 1.00 0.00 C ATOM 196 C GLY A 13 -12.228 10.304 -2.865 1.00 0.00 C ATOM 197 O GLY A 13 -11.286 10.994 -3.261 1.00 0.00 O ATOM 0 H GLY A 13 -12.444 7.640 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.436 9.907 -0.791 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.925 9.355 -1.486 1.00 0.00 H new ATOM 201 N PRO A 14 -13.417 10.408 -3.476 1.00 0.00 N ATOM 202 CA PRO A 14 -13.617 11.140 -4.727 1.00 0.00 C ATOM 203 C PRO A 14 -13.309 12.619 -4.609 1.00 0.00 C ATOM 204 O PRO A 14 -13.039 13.258 -5.621 1.00 0.00 O ATOM 205 CB PRO A 14 -15.100 10.913 -5.057 1.00 0.00 C ATOM 206 CG PRO A 14 -15.756 10.751 -3.683 1.00 0.00 C ATOM 207 CD PRO A 14 -14.696 9.963 -2.909 1.00 0.00 C ATOM 0 HA PRO A 14 -12.940 10.785 -5.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.522 11.755 -5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.242 10.027 -5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.968 11.713 -3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.701 10.211 -3.744 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -14.750 10.170 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.832 8.889 -3.032 1.00 0.00 H new ATOM 215 N LYS A 15 -13.351 13.195 -3.385 1.00 0.00 N ATOM 216 CA LYS A 15 -12.994 14.579 -3.158 1.00 0.00 C ATOM 217 C LYS A 15 -11.551 14.861 -3.527 1.00 0.00 C ATOM 218 O LYS A 15 -11.261 15.808 -4.247 1.00 0.00 O ATOM 219 CB LYS A 15 -13.103 15.033 -1.678 1.00 0.00 C ATOM 220 CG LYS A 15 -14.516 15.102 -1.086 1.00 0.00 C ATOM 221 CD LYS A 15 -14.985 13.776 -0.466 1.00 0.00 C ATOM 222 CE LYS A 15 -16.240 13.902 0.411 1.00 0.00 C ATOM 223 NZ LYS A 15 -15.942 14.658 1.652 1.00 0.00 N ATOM 0 H LYS A 15 -13.635 12.698 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.709 15.117 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.510 14.352 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.647 16.019 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.545 15.881 -0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.216 15.396 -1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.184 13.064 -1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.175 13.362 0.135 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.030 14.406 -0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.613 12.910 0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.735 14.559 2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.076 14.282 2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.806 15.663 1.422 1.00 0.00 H new