USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.436 -0.545 -0.306 1.00 0.00 N ATOM 72 CA LEU A 4 -4.307 0.021 -0.990 1.00 0.00 C ATOM 73 C LEU A 4 -3.338 0.559 0.038 1.00 0.00 C ATOM 74 O LEU A 4 -2.136 0.602 -0.197 1.00 0.00 O ATOM 75 CB LEU A 4 -4.723 1.112 -1.929 1.00 0.00 C ATOM 76 CG LEU A 4 -4.536 0.806 -3.418 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.868 0.871 -4.154 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.531 1.765 -4.041 1.00 0.00 C ATOM 0 HA LEU A 4 -3.831 -0.757 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.774 1.339 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.157 2.012 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.145 -0.207 -3.511 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.711 0.650 -5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.555 0.139 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.292 1.870 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.412 1.531 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.890 2.789 -3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.570 1.663 -3.537 1.00 0.00 H new ATOM 90 N PHE A 5 -3.861 0.905 1.221 1.00 0.00 N ATOM 91 CA PHE A 5 -3.007 1.366 2.298 1.00 0.00 C ATOM 92 C PHE A 5 -2.070 0.240 2.628 1.00 0.00 C ATOM 93 O PHE A 5 -0.952 0.429 3.107 1.00 0.00 O ATOM 94 CB PHE A 5 -3.841 1.724 3.512 1.00 0.00 C ATOM 95 CG PHE A 5 -3.033 1.892 4.766 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.489 3.122 5.084 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.797 0.817 5.607 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.723 3.283 6.224 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.035 0.970 6.750 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.495 2.204 7.058 1.00 0.00 C ATOM 0 H PHE A 5 -4.856 0.872 1.445 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.455 2.257 2.000 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.382 2.649 3.311 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.588 0.946 3.672 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.664 3.967 4.435 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.213 -0.151 5.367 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.304 4.249 6.462 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.862 0.126 7.401 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.896 2.325 7.948 1.00 0.00 H new ATOM 110 N LYS A 6 -2.557 -0.940 2.310 1.00 0.00 N ATOM 111 CA LYS A 6 -1.829 -2.151 2.496 1.00 0.00 C ATOM 112 C LYS A 6 -0.933 -2.364 1.289 1.00 0.00 C ATOM 113 O LYS A 6 0.139 -2.959 1.393 1.00 0.00 O ATOM 114 CB LYS A 6 -2.795 -3.317 2.712 1.00 0.00 C ATOM 115 CG LYS A 6 -3.469 -3.817 1.448 1.00 0.00 C ATOM 116 CD LYS A 6 -3.531 -5.337 1.411 1.00 0.00 C ATOM 117 CE LYS A 6 -4.868 -5.850 1.920 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.828 -6.153 3.377 1.00 0.00 N ATOM 0 H LYS A 6 -3.485 -1.074 1.910 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.202 -2.091 3.386 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.251 -4.143 3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.563 -3.009 3.421 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.478 -3.409 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.925 -3.453 0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.371 -5.684 0.390 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.726 -5.750 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.640 -5.106 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.145 -6.749 1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.759 -6.500 3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.109 -6.881 3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.589 -5.289 3.905 1.00 0.00 H new ATOM 132 N LYS A 7 -1.363 -1.825 0.139 1.00 0.00 N ATOM 133 CA LYS A 7 -0.570 -1.921 -1.070 1.00 0.00 C ATOM 134 C LYS A 7 0.421 -0.787 -1.120 1.00 0.00 C ATOM 135 O LYS A 7 1.375 -0.812 -1.899 1.00 0.00 O ATOM 136 CB LYS A 7 -1.462 -1.916 -2.313 1.00 0.00 C ATOM 137 CG LYS A 7 -0.689 -2.017 -3.618 1.00 0.00 C ATOM 138 CD LYS A 7 -0.659 -0.686 -4.354 1.00 0.00 C ATOM 139 CE LYS A 7 0.631 -0.512 -5.139 1.00 0.00 C ATOM 140 NZ LYS A 7 0.688 -1.417 -6.321 1.00 0.00 N ATOM 0 H LYS A 7 -2.246 -1.326 0.032 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.027 -2.866 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.163 -2.749 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.054 -1.001 -2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.331 -2.344 -3.414 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.145 -2.775 -4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.510 -0.625 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.763 0.129 -3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.718 0.523 -5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.482 -0.711 -4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.583 -1.268 -6.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.631 -2.406 -6.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.110 -1.210 -6.956 1.00 0.00 H new ATOM 154 N ILE A 8 0.207 0.203 -0.271 1.00 0.00 N ATOM 155 CA ILE A 8 1.099 1.335 -0.227 1.00 0.00 C ATOM 156 C ILE A 8 2.143 1.155 0.861 1.00 0.00 C ATOM 157 O ILE A 8 3.278 1.615 0.742 1.00 0.00 O ATOM 158 CB ILE A 8 0.327 2.657 -0.016 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.429 3.036 -1.290 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.267 3.780 0.401 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.599 3.964 -1.044 1.00 0.00 C ATOM 0 H ILE A 8 -0.570 0.241 0.389 1.00 0.00 H new ATOM 0 HA ILE A 8 1.604 1.391 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.393 2.507 0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.262 3.512 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.791 2.128 -1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.697 4.698 0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.762 3.513 1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.016 3.934 -0.375 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.089 4.191 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.311 3.482 -0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.241 4.888 -0.590 1.00 0.00 H new ATOM 173 N GLY A 9 1.746 0.467 1.909 1.00 0.00 N ATOM 174 CA GLY A 9 2.647 0.206 3.009 1.00 0.00 C ATOM 175 C GLY A 9 3.739 -0.762 2.612 1.00 0.00 C ATOM 176 O GLY A 9 4.874 -0.673 3.081 1.00 0.00 O ATOM 0 H GLY A 9 0.809 0.080 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.093 1.142 3.345 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.087 -0.201 3.851 1.00 0.00 H new ATOM 180 N ALA A 10 3.412 -1.694 1.732 1.00 0.00 N ATOM 181 CA ALA A 10 4.401 -2.652 1.299 1.00 0.00 C ATOM 182 C ALA A 10 5.354 -2.019 0.317 1.00 0.00 C ATOM 183 O ALA A 10 6.554 -2.267 0.375 1.00 0.00 O ATOM 184 CB ALA A 10 3.763 -3.898 0.711 1.00 0.00 C ATOM 0 H ALA A 10 2.488 -1.803 1.314 1.00 0.00 H new ATOM 0 HA ALA A 10 4.964 -2.965 2.178 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.542 -4.593 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.134 -4.374 1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.154 -3.623 -0.150 1.00 0.00 H new ATOM 190 N VAL A 11 4.847 -1.163 -0.562 1.00 0.00 N ATOM 191 CA VAL A 11 5.737 -0.487 -1.486 1.00 0.00 C ATOM 192 C VAL A 11 6.800 0.217 -0.663 1.00 0.00 C ATOM 193 O VAL A 11 7.959 0.319 -1.062 1.00 0.00 O ATOM 194 CB VAL A 11 5.004 0.522 -2.382 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.988 1.223 -3.304 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.912 -0.175 -3.175 1.00 0.00 C ATOM 0 H VAL A 11 3.858 -0.928 -0.652 1.00 0.00 H new ATOM 0 HA VAL A 11 6.177 -1.224 -2.157 1.00 0.00 H new ATOM 0 HB VAL A 11 4.535 1.278 -1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.453 1.935 -3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.732 1.752 -2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.486 0.485 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.400 0.552 -3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.355 -0.950 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.196 -0.627 -2.489 1.00 0.00 H new ATOM 206 N LEU A 12 6.392 0.630 0.536 1.00 0.00 N ATOM 207 CA LEU A 12 7.293 1.247 1.489 1.00 0.00 C ATOM 208 C LEU A 12 8.520 0.366 1.616 1.00 0.00 C ATOM 209 O LEU A 12 9.652 0.835 1.743 1.00 0.00 O ATOM 210 CB LEU A 12 6.598 1.328 2.844 1.00 0.00 C ATOM 211 CG LEU A 12 7.393 2.027 3.949 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.570 3.504 3.627 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.703 1.848 5.294 1.00 0.00 C ATOM 0 H LEU A 12 5.431 0.544 0.866 1.00 0.00 H new ATOM 0 HA LEU A 12 7.574 2.247 1.159 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.650 1.850 2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.363 0.316 3.174 1.00 0.00 H new ATOM 0 HG LEU A 12 8.381 1.570 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.138 3.985 4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.107 3.609 2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.592 3.978 3.542 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.281 2.351 6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.703 2.279 5.250 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.630 0.786 5.527 1.00 0.00 H new ATOM 225 N LYS A 13 8.251 -0.932 1.559 1.00 0.00 N ATOM 226 CA LYS A 13 9.273 -1.953 1.646 1.00 0.00 C ATOM 227 C LYS A 13 9.951 -2.132 0.297 1.00 0.00 C ATOM 228 O LYS A 13 11.148 -2.406 0.212 1.00 0.00 O ATOM 229 CB LYS A 13 8.636 -3.275 2.065 1.00 0.00 C ATOM 230 CG LYS A 13 8.048 -3.251 3.466 1.00 0.00 C ATOM 231 CD LYS A 13 9.116 -3.485 4.523 1.00 0.00 C ATOM 232 CE LYS A 13 9.822 -2.193 4.900 1.00 0.00 C ATOM 233 NZ LYS A 13 10.031 -2.082 6.370 1.00 0.00 N ATOM 0 H LYS A 13 7.307 -1.303 1.450 1.00 0.00 H new ATOM 0 HA LYS A 13 10.016 -1.648 2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.850 -3.531 1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.386 -4.064 2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.565 -2.290 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.277 -4.016 3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.660 -3.924 5.411 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.846 -4.204 4.151 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.785 -2.144 4.392 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.234 -1.343 4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.515 -1.187 6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.111 -2.103 6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.613 -2.878 6.699 1.00 0.00 H new ATOM 247 N VAL A 14 9.157 -1.977 -0.755 1.00 0.00 N ATOM 248 CA VAL A 14 9.631 -2.122 -2.111 1.00 0.00 C ATOM 249 C VAL A 14 10.363 -0.865 -2.583 1.00 0.00 C ATOM 250 O VAL A 14 10.818 -0.792 -3.724 1.00 0.00 O ATOM 251 CB VAL A 14 8.442 -2.438 -3.049 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.073 -1.242 -3.921 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.742 -3.659 -3.907 1.00 0.00 C ATOM 0 H VAL A 14 8.166 -1.747 -0.684 1.00 0.00 H new ATOM 0 HA VAL A 14 10.342 -2.948 -2.139 1.00 0.00 H new ATOM 0 HB VAL A 14 7.580 -2.660 -2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.234 -1.506 -4.565 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.793 -0.401 -3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.928 -0.963 -4.536 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.893 -3.863 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.627 -3.469 -4.514 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.921 -4.521 -3.264 1.00 0.00 H new ATOM 263 N LEU A 15 10.455 0.124 -1.700 1.00 0.00 N ATOM 264 CA LEU A 15 11.110 1.382 -2.020 1.00 0.00 C ATOM 265 C LEU A 15 12.314 1.622 -1.112 1.00 0.00 C ATOM 266 O LEU A 15 12.186 1.398 0.110 1.00 0.00 O ATOM 267 CB LEU A 15 10.100 2.518 -1.872 1.00 0.00 C ATOM 268 CG LEU A 15 9.984 3.445 -3.083 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.788 4.372 -2.934 1.00 0.00 C ATOM 270 CD2 LEU A 15 11.265 4.248 -3.262 1.00 0.00 C ATOM 271 OXT LEU A 15 13.373 2.030 -1.632 1.00 0.00 O ATOM 0 H LEU A 15 10.081 0.075 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 15 11.474 1.342 -3.047 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.120 2.087 -1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.373 3.115 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 15 9.833 2.833 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.722 5.024 -3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.876 3.780 -2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.907 4.978 -2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.166 4.903 -4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.445 4.850 -2.371 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.103 3.568 -3.415 1.00 0.00 H new