USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 154:sc= -2.29! (180deg=-4.53!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.095 -1.475 -2.011 1.00 0.00 N ATOM 72 CA LEU A 4 6.781 -0.845 -2.316 1.00 0.00 C ATOM 73 C LEU A 4 5.659 -1.565 -1.562 1.00 0.00 C ATOM 74 O LEU A 4 4.491 -1.335 -1.805 1.00 0.00 O ATOM 75 CB LEU A 4 6.603 -1.004 -3.824 1.00 0.00 C ATOM 76 CG LEU A 4 6.760 -2.475 -4.181 1.00 0.00 C ATOM 77 CD1 LEU A 4 5.469 -2.989 -4.820 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.923 -2.647 -5.162 1.00 0.00 C ATOM 0 HA LEU A 4 6.746 0.201 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.620 -0.644 -4.129 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.341 -0.405 -4.357 1.00 0.00 H new ATOM 0 HG LEU A 4 6.966 -3.045 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.584 -4.043 -5.075 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.644 -2.873 -4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.258 -2.418 -5.724 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.032 -3.701 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.722 -2.075 -6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.843 -2.287 -4.702 1.00 0.00 H new ATOM 90 N PHE A 5 6.001 -2.434 -0.648 1.00 0.00 N ATOM 91 CA PHE A 5 4.946 -3.161 0.115 1.00 0.00 C ATOM 92 C PHE A 5 4.092 -2.170 0.899 1.00 0.00 C ATOM 93 O PHE A 5 2.990 -2.471 1.315 1.00 0.00 O ATOM 94 CB PHE A 5 5.699 -4.089 1.067 1.00 0.00 C ATOM 95 CG PHE A 5 4.727 -4.673 2.065 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.920 -5.757 1.702 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.632 -4.130 3.352 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.017 -6.298 2.625 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.730 -4.670 4.275 1.00 0.00 C ATOM 100 CZ PHE A 5 2.922 -5.755 3.912 1.00 0.00 C ATOM 0 H PHE A 5 6.961 -2.671 -0.398 1.00 0.00 H new ATOM 0 HA PHE A 5 4.275 -3.716 -0.540 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.186 -4.887 0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.484 -3.538 1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.994 -6.176 0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.255 -3.294 3.632 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.394 -7.134 2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.657 -4.250 5.267 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.226 -6.173 4.625 1.00 0.00 H new ATOM 110 N LYS A 6 4.592 -0.989 1.096 1.00 0.00 N ATOM 111 CA LYS A 6 3.812 0.033 1.848 1.00 0.00 C ATOM 112 C LYS A 6 2.705 0.593 0.958 1.00 0.00 C ATOM 113 O LYS A 6 1.771 1.217 1.420 1.00 0.00 O ATOM 114 CB LYS A 6 4.822 1.120 2.209 1.00 0.00 C ATOM 115 CG LYS A 6 5.265 1.848 0.939 1.00 0.00 C ATOM 116 CD LYS A 6 4.609 3.229 0.887 1.00 0.00 C ATOM 117 CE LYS A 6 5.094 3.982 -0.353 1.00 0.00 C ATOM 118 NZ LYS A 6 3.931 4.807 -0.779 1.00 0.00 N ATOM 0 H LYS A 6 5.509 -0.683 0.770 1.00 0.00 H new ATOM 0 HA LYS A 6 3.332 -0.377 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.377 1.827 2.909 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.685 0.678 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.350 1.948 0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.987 1.268 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.524 3.126 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.855 3.793 1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.958 4.606 -0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.399 3.292 -1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.185 5.354 -1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.126 4.186 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.668 5.458 -0.012 1.00 0.00 H new ATOM 132 N LYS A 7 2.805 0.358 -0.319 1.00 0.00 N ATOM 133 CA LYS A 7 1.763 0.855 -1.259 1.00 0.00 C ATOM 134 C LYS A 7 0.678 -0.205 -1.416 1.00 0.00 C ATOM 135 O LYS A 7 -0.432 0.073 -1.825 1.00 0.00 O ATOM 136 CB LYS A 7 2.498 1.086 -2.581 1.00 0.00 C ATOM 137 CG LYS A 7 1.490 1.434 -3.680 1.00 0.00 C ATOM 138 CD LYS A 7 1.889 0.725 -4.977 1.00 0.00 C ATOM 139 CE LYS A 7 2.891 1.590 -5.744 1.00 0.00 C ATOM 140 NZ LYS A 7 4.019 1.800 -4.796 1.00 0.00 N ATOM 0 H LYS A 7 3.568 -0.160 -0.755 1.00 0.00 H new ATOM 0 HA LYS A 7 1.277 1.766 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.222 1.894 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.058 0.193 -2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.488 1.129 -3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.462 2.512 -3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.329 -0.247 -4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.007 0.542 -5.590 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.227 1.093 -6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.446 2.538 -6.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.893 1.977 -5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.813 2.618 -4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.139 0.952 -4.206 1.00 0.00 H new ATOM 154 N ILE A 8 0.992 -1.418 -1.071 1.00 0.00 N ATOM 155 CA ILE A 8 -0.016 -2.508 -1.180 1.00 0.00 C ATOM 156 C ILE A 8 -1.081 -2.324 -0.107 1.00 0.00 C ATOM 157 O ILE A 8 -2.230 -2.678 -0.283 1.00 0.00 O ATOM 158 CB ILE A 8 0.765 -3.804 -0.963 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.827 -3.947 -2.058 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.193 -4.996 -1.025 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.664 -5.202 -1.801 1.00 0.00 C ATOM 0 H ILE A 8 1.905 -1.705 -0.717 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.527 -2.513 -2.143 1.00 0.00 H new ATOM 0 HB ILE A 8 1.248 -3.778 0.014 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.349 -4.010 -3.036 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.469 -3.066 -2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.365 -5.920 -0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.950 -4.895 -0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.677 -5.024 -2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.419 -5.302 -2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.154 -5.120 -0.831 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.017 -6.079 -1.808 1.00 0.00 H new ATOM 173 N LYS A 9 -0.706 -1.749 0.993 1.00 0.00 N ATOM 174 CA LYS A 9 -1.691 -1.507 2.076 1.00 0.00 C ATOM 175 C LYS A 9 -2.666 -0.434 1.611 1.00 0.00 C ATOM 176 O LYS A 9 -3.870 -0.569 1.716 1.00 0.00 O ATOM 177 CB LYS A 9 -0.855 -1.025 3.266 1.00 0.00 C ATOM 178 CG LYS A 9 -1.718 -0.176 4.201 1.00 0.00 C ATOM 179 CD LYS A 9 -1.798 1.252 3.658 1.00 0.00 C ATOM 180 CE LYS A 9 -1.697 2.247 4.817 1.00 0.00 C ATOM 181 NZ LYS A 9 -1.103 3.472 4.215 1.00 0.00 N ATOM 0 H LYS A 9 0.244 -1.434 1.191 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.276 -2.387 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.451 -1.880 3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.005 -0.441 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.717 -0.604 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.292 -0.172 5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.993 1.426 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.736 1.396 3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.677 2.453 5.248 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.071 1.857 5.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.001 4.204 4.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.169 3.246 3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.724 3.823 3.458 1.00 0.00 H new ATOM 195 N PHE A 10 -2.140 0.623 1.077 1.00 0.00 N ATOM 196 CA PHE A 10 -3.012 1.717 0.574 1.00 0.00 C ATOM 197 C PHE A 10 -3.949 1.148 -0.484 1.00 0.00 C ATOM 198 O PHE A 10 -5.012 1.673 -0.746 1.00 0.00 O ATOM 199 CB PHE A 10 -2.060 2.747 -0.037 1.00 0.00 C ATOM 200 CG PHE A 10 -2.500 4.139 0.349 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.846 4.504 0.238 1.00 0.00 C ATOM 202 CD2 PHE A 10 -1.559 5.066 0.817 1.00 0.00 C ATOM 203 CE1 PHE A 10 -4.253 5.796 0.595 1.00 0.00 C ATOM 204 CE2 PHE A 10 -1.966 6.358 1.174 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.313 6.722 1.063 1.00 0.00 C ATOM 0 H PHE A 10 -1.139 0.781 0.965 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.625 2.167 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.043 2.567 0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.048 2.647 -1.122 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.571 3.790 -0.123 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.520 4.784 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.292 6.078 0.509 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.241 7.073 1.535 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.627 7.718 1.339 1.00 0.00 H new ATOM 215 N LEU A 11 -3.553 0.062 -1.079 1.00 0.00 N ATOM 216 CA LEU A 11 -4.403 -0.580 -2.118 1.00 0.00 C ATOM 217 C LEU A 11 -5.524 -1.373 -1.448 1.00 0.00 C ATOM 218 O LEU A 11 -6.433 -1.854 -2.095 1.00 0.00 O ATOM 219 CB LEU A 11 -3.461 -1.516 -2.876 1.00 0.00 C ATOM 220 CG LEU A 11 -3.136 -0.910 -4.240 1.00 0.00 C ATOM 221 CD1 LEU A 11 -2.211 -1.853 -5.015 1.00 0.00 C ATOM 222 CD2 LEU A 11 -4.434 -0.711 -5.022 1.00 0.00 C ATOM 0 H LEU A 11 -2.671 -0.413 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.873 0.145 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.545 -1.669 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.925 -2.494 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.638 0.050 -4.104 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.981 -1.418 -5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.287 -1.999 -4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.706 -2.814 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.209 -0.279 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.928 -1.673 -5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.092 -0.039 -4.470 1.00 0.00 H new ATOM 234 N HIS A 12 -5.463 -1.509 -0.154 1.00 0.00 N ATOM 235 CA HIS A 12 -6.517 -2.267 0.568 1.00 0.00 C ATOM 236 C HIS A 12 -7.543 -1.300 1.146 1.00 0.00 C ATOM 237 O HIS A 12 -8.735 -1.537 1.106 1.00 0.00 O ATOM 238 CB HIS A 12 -5.773 -3.005 1.678 1.00 0.00 C ATOM 239 CG HIS A 12 -5.460 -4.400 1.217 1.00 0.00 C ATOM 240 ND1 HIS A 12 -5.969 -5.520 1.850 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.696 -4.871 0.177 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.512 -6.602 1.192 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.731 -6.262 0.162 1.00 0.00 N ATOM 0 H HIS A 12 -4.725 -1.126 0.436 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.062 -2.955 -0.078 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.853 -2.477 1.930 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.381 -3.035 2.582 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.151 -4.255 -0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.748 -7.620 1.463 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.262 -6.887 -0.493 1.00 0.00 H new ATOM 251 N SER A 13 -7.082 -0.207 1.665 1.00 0.00 N ATOM 252 CA SER A 13 -8.014 0.806 2.233 1.00 0.00 C ATOM 253 C SER A 13 -8.586 1.642 1.094 1.00 0.00 C ATOM 254 O SER A 13 -9.674 2.178 1.175 1.00 0.00 O ATOM 255 CB SER A 13 -7.157 1.660 3.170 1.00 0.00 C ATOM 256 OG SER A 13 -7.077 2.987 2.663 1.00 0.00 O ATOM 0 H SER A 13 -6.093 0.035 1.723 1.00 0.00 H new ATOM 0 HA SER A 13 -8.854 0.364 2.768 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.590 1.667 4.170 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.158 1.232 3.258 1.00 0.00 H new ATOM 0 HG SER A 13 -6.530 3.534 3.264 1.00 0.00 H new ATOM 262 N ALA A 14 -7.856 1.731 0.025 1.00 0.00 N ATOM 263 CA ALA A 14 -8.327 2.507 -1.154 1.00 0.00 C ATOM 264 C ALA A 14 -9.206 1.615 -2.035 1.00 0.00 C ATOM 265 O ALA A 14 -9.523 1.952 -3.158 1.00 0.00 O ATOM 266 CB ALA A 14 -7.050 2.906 -1.896 1.00 0.00 C ATOM 0 H ALA A 14 -6.941 1.295 -0.087 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.923 3.377 -0.877 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.310 3.484 -2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.422 3.509 -1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.507 2.009 -2.194 1.00 0.00 H new