USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.369 -1.794 -2.743 1.00 0.00 N ATOM 72 CA LEU A 4 5.948 -1.344 -2.802 1.00 0.00 C ATOM 73 C LEU A 4 5.216 -1.767 -1.524 1.00 0.00 C ATOM 74 O LEU A 4 4.007 -1.693 -1.434 1.00 0.00 O ATOM 75 CB LEU A 4 5.354 -2.058 -4.019 1.00 0.00 C ATOM 76 CG LEU A 4 6.251 -1.836 -5.240 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.099 -3.012 -6.208 1.00 0.00 C ATOM 78 CD2 LEU A 4 5.838 -0.542 -5.945 1.00 0.00 C ATOM 0 HA LEU A 4 5.858 -0.261 -2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.259 -3.125 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.351 -1.681 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 4 7.290 -1.762 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.738 -2.853 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.390 -3.935 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.060 -3.086 -6.530 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.475 -0.382 -6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.799 -0.618 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.945 0.297 -5.257 1.00 0.00 H new ATOM 90 N PHE A 5 5.947 -2.218 -0.540 1.00 0.00 N ATOM 91 CA PHE A 5 5.311 -2.661 0.734 1.00 0.00 C ATOM 92 C PHE A 5 4.312 -1.621 1.238 1.00 0.00 C ATOM 93 O PHE A 5 3.154 -1.909 1.467 1.00 0.00 O ATOM 94 CB PHE A 5 6.473 -2.811 1.718 1.00 0.00 C ATOM 95 CG PHE A 5 6.230 -4.003 2.613 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.928 -4.318 3.019 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.307 -4.791 3.037 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.703 -5.422 3.850 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.082 -5.896 3.866 1.00 0.00 C ATOM 100 CZ PHE A 5 5.780 -6.211 4.273 1.00 0.00 C ATOM 0 H PHE A 5 6.963 -2.299 -0.564 1.00 0.00 H new ATOM 0 HA PHE A 5 4.751 -3.588 0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.409 -2.937 1.174 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.573 -1.907 2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.098 -3.710 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.311 -4.546 2.724 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.699 -5.665 4.165 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.912 -6.505 4.192 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.606 -7.063 4.914 1.00 0.00 H new ATOM 110 N LYS A 6 4.761 -0.422 1.421 1.00 0.00 N ATOM 111 CA LYS A 6 3.855 0.653 1.926 1.00 0.00 C ATOM 112 C LYS A 6 2.787 0.990 0.884 1.00 0.00 C ATOM 113 O LYS A 6 1.852 1.719 1.152 1.00 0.00 O ATOM 114 CB LYS A 6 4.765 1.860 2.177 1.00 0.00 C ATOM 115 CG LYS A 6 5.138 2.518 0.843 1.00 0.00 C ATOM 116 CD LYS A 6 6.661 2.572 0.705 1.00 0.00 C ATOM 117 CE LYS A 6 7.255 3.401 1.847 1.00 0.00 C ATOM 118 NZ LYS A 6 8.721 3.148 1.778 1.00 0.00 N ATOM 0 H LYS A 6 5.722 -0.129 1.244 1.00 0.00 H new ATOM 0 HA LYS A 6 3.325 0.349 2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.259 2.581 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.667 1.544 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.708 1.954 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.722 3.524 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.073 1.563 0.723 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.933 3.011 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.030 4.461 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.846 3.097 2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.201 3.682 2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.904 2.132 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.083 3.453 0.852 1.00 0.00 H new ATOM 132 N LYS A 7 2.915 0.465 -0.299 1.00 0.00 N ATOM 133 CA LYS A 7 1.903 0.759 -1.352 1.00 0.00 C ATOM 134 C LYS A 7 0.864 -0.358 -1.407 1.00 0.00 C ATOM 135 O LYS A 7 -0.200 -0.207 -1.971 1.00 0.00 O ATOM 136 CB LYS A 7 2.693 0.836 -2.660 1.00 0.00 C ATOM 137 CG LYS A 7 3.349 2.215 -2.784 1.00 0.00 C ATOM 138 CD LYS A 7 2.292 3.306 -2.593 1.00 0.00 C ATOM 139 CE LYS A 7 2.826 4.637 -3.133 1.00 0.00 C ATOM 140 NZ LYS A 7 1.628 5.519 -3.263 1.00 0.00 N ATOM 0 H LYS A 7 3.674 -0.154 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 7 1.361 1.684 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.455 0.057 -2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.031 0.660 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.136 2.323 -2.038 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.820 2.318 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.374 3.033 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.042 3.404 -1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.561 5.070 -2.455 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.321 4.501 -4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.919 6.448 -3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.948 5.086 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.181 5.637 -2.331 1.00 0.00 H new ATOM 154 N ILE A 8 1.165 -1.473 -0.810 1.00 0.00 N ATOM 155 CA ILE A 8 0.193 -2.602 -0.809 1.00 0.00 C ATOM 156 C ILE A 8 -0.947 -2.288 0.150 1.00 0.00 C ATOM 157 O ILE A 8 -2.091 -2.153 -0.236 1.00 0.00 O ATOM 158 CB ILE A 8 0.989 -3.817 -0.326 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.947 -4.271 -1.429 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.026 -4.958 0.010 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.864 -5.369 -0.886 1.00 0.00 C ATOM 0 H ILE A 8 2.042 -1.654 -0.322 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.247 -2.779 -1.790 1.00 0.00 H new ATOM 0 HB ILE A 8 1.558 -3.546 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.384 -4.643 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.541 -3.427 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.593 -5.823 0.354 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.658 -4.637 0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.543 -5.228 -0.880 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.547 -5.694 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.437 -4.981 -0.044 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.262 -6.216 -0.556 1.00 0.00 H new ATOM 173 N LYS A 9 -0.631 -2.163 1.397 1.00 0.00 N ATOM 174 CA LYS A 9 -1.673 -1.848 2.412 1.00 0.00 C ATOM 175 C LYS A 9 -2.546 -0.685 1.939 1.00 0.00 C ATOM 176 O LYS A 9 -3.698 -0.566 2.304 1.00 0.00 O ATOM 177 CB LYS A 9 -0.902 -1.466 3.679 1.00 0.00 C ATOM 178 CG LYS A 9 0.156 -0.405 3.352 1.00 0.00 C ATOM 179 CD LYS A 9 -0.513 0.962 3.198 1.00 0.00 C ATOM 180 CE LYS A 9 0.067 1.932 4.229 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.328 3.285 3.748 1.00 0.00 N ATOM 0 H LYS A 9 0.314 -2.266 1.767 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.341 -2.691 2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.591 -1.084 4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.424 -2.349 4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.904 -0.367 4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.679 -0.670 2.433 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.352 1.346 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.590 0.869 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.331 1.735 5.224 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.151 1.837 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.034 4.006 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.071 3.447 2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.365 3.348 3.702 1.00 0.00 H new ATOM 195 N PHE A 10 -1.999 0.171 1.130 1.00 0.00 N ATOM 196 CA PHE A 10 -2.787 1.336 0.624 1.00 0.00 C ATOM 197 C PHE A 10 -3.652 0.907 -0.556 1.00 0.00 C ATOM 198 O PHE A 10 -4.607 1.564 -0.919 1.00 0.00 O ATOM 199 CB PHE A 10 -1.752 2.369 0.179 1.00 0.00 C ATOM 200 CG PHE A 10 -2.446 3.676 -0.117 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.012 3.902 -1.378 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.525 4.663 0.873 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.659 5.115 -1.648 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.172 5.875 0.603 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.738 6.101 -0.657 1.00 0.00 C ATOM 0 H PHE A 10 -1.038 0.119 0.793 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.455 1.739 1.385 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.004 2.510 0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.226 2.015 -0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.950 3.141 -2.142 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.087 4.489 1.845 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.097 5.289 -2.620 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.234 6.636 1.367 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.236 7.036 -0.865 1.00 0.00 H new ATOM 215 N LEU A 11 -3.320 -0.196 -1.151 1.00 0.00 N ATOM 216 CA LEU A 11 -4.112 -0.692 -2.311 1.00 0.00 C ATOM 217 C LEU A 11 -5.294 -1.527 -1.817 1.00 0.00 C ATOM 218 O LEU A 11 -6.070 -2.047 -2.593 1.00 0.00 O ATOM 219 CB LEU A 11 -3.139 -1.556 -3.108 1.00 0.00 C ATOM 220 CG LEU A 11 -2.632 -0.764 -4.309 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.693 -1.640 -5.140 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.824 -0.329 -5.166 1.00 0.00 C ATOM 0 H LEU A 11 -2.529 -0.783 -0.885 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.524 0.118 -2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.303 -1.859 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.633 -2.468 -3.441 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.090 0.117 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.331 -1.073 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.847 -1.950 -4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.231 -2.522 -5.488 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.466 0.238 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.365 -1.210 -5.511 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.491 0.296 -4.572 1.00 0.00 H new ATOM 234 N HIS A 12 -5.430 -1.660 -0.527 1.00 0.00 N ATOM 235 CA HIS A 12 -6.550 -2.460 0.033 1.00 0.00 C ATOM 236 C HIS A 12 -7.586 -1.540 0.672 1.00 0.00 C ATOM 237 O HIS A 12 -8.767 -1.827 0.702 1.00 0.00 O ATOM 238 CB HIS A 12 -5.892 -3.336 1.096 1.00 0.00 C ATOM 239 CG HIS A 12 -5.606 -4.699 0.533 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.222 -5.842 1.016 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.765 -5.119 -0.467 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.745 -6.887 0.314 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.854 -6.502 -0.604 1.00 0.00 N ATOM 0 H HIS A 12 -4.808 -1.245 0.167 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.070 -3.044 -0.726 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.966 -2.873 1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.546 -3.422 1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.131 -4.475 -1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.046 -7.912 0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.348 -7.094 -1.263 1.00 0.00 H new ATOM 251 N SER A 13 -7.138 -0.441 1.194 1.00 0.00 N ATOM 252 CA SER A 13 -8.067 0.519 1.857 1.00 0.00 C ATOM 253 C SER A 13 -8.681 1.477 0.842 1.00 0.00 C ATOM 254 O SER A 13 -9.859 1.772 0.879 1.00 0.00 O ATOM 255 CB SER A 13 -7.200 1.276 2.860 1.00 0.00 C ATOM 256 OG SER A 13 -7.778 2.549 3.115 1.00 0.00 O ATOM 0 H SER A 13 -6.158 -0.159 1.192 1.00 0.00 H new ATOM 0 HA SER A 13 -8.902 0.010 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.118 0.709 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.190 1.395 2.468 1.00 0.00 H new ATOM 0 HG SER A 13 -7.224 3.037 3.760 1.00 0.00 H new ATOM 262 N ALA A 14 -7.890 1.967 -0.057 1.00 0.00 N ATOM 263 CA ALA A 14 -8.419 2.917 -1.078 1.00 0.00 C ATOM 264 C ALA A 14 -9.543 2.258 -1.875 1.00 0.00 C ATOM 265 O ALA A 14 -10.335 2.916 -2.520 1.00 0.00 O ATOM 266 CB ALA A 14 -7.229 3.244 -1.981 1.00 0.00 C ATOM 0 H ALA A 14 -6.895 1.755 -0.135 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.837 3.817 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.543 3.940 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.435 3.697 -1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.859 2.328 -2.442 1.00 0.00 H new