USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.992 4.412 1.767 1.00 0.00 N ATOM 78 CA SER A 5 -3.009 4.577 2.823 1.00 0.00 C ATOM 79 C SER A 5 -2.858 3.273 3.607 1.00 0.00 C ATOM 80 O SER A 5 -1.747 2.774 3.782 1.00 0.00 O ATOM 81 CB SER A 5 -3.399 5.720 3.764 1.00 0.00 C ATOM 82 OG SER A 5 -2.945 5.493 5.097 1.00 0.00 O ATOM 0 HA SER A 5 -2.053 4.829 2.364 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.979 6.655 3.392 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.483 5.835 3.765 1.00 0.00 H new ATOM 0 HG SER A 5 -3.212 6.245 5.666 1.00 0.00 H new ATOM 88 N LYS A 6 -3.991 2.757 4.059 1.00 0.00 N ATOM 89 CA LYS A 6 -3.998 1.519 4.821 1.00 0.00 C ATOM 90 C LYS A 6 -3.725 0.344 3.879 1.00 0.00 C ATOM 91 O LYS A 6 -2.928 -0.537 4.197 1.00 0.00 O ATOM 92 CB LYS A 6 -5.303 1.383 5.610 1.00 0.00 C ATOM 93 CG LYS A 6 -5.122 0.454 6.812 1.00 0.00 C ATOM 94 CD LYS A 6 -4.505 -0.881 6.386 1.00 0.00 C ATOM 95 CE LYS A 6 -4.870 -1.992 7.372 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.932 -1.997 8.518 1.00 0.00 N ATOM 0 H LYS A 6 -4.911 3.173 3.913 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.201 1.525 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.630 2.365 5.951 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.087 0.994 4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.483 0.934 7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.086 0.277 7.288 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.855 -1.146 5.388 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.421 -0.783 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.890 -1.848 7.730 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.842 -2.958 6.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.194 -2.757 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.964 -2.156 8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.979 -1.081 9.009 1.00 0.00 H new ATOM 110 N PHE A 7 -4.401 0.371 2.740 1.00 0.00 N ATOM 111 CA PHE A 7 -4.240 -0.681 1.750 1.00 0.00 C ATOM 112 C PHE A 7 -2.973 -0.464 0.920 1.00 0.00 C ATOM 113 O PHE A 7 -2.349 -1.424 0.472 1.00 0.00 O ATOM 114 CB PHE A 7 -5.458 -0.615 0.826 1.00 0.00 C ATOM 115 CG PHE A 7 -5.346 -1.503 -0.416 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.466 -1.184 -1.402 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.126 -2.611 -0.530 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.363 -2.008 -2.554 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.022 -3.435 -1.682 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.143 -3.116 -2.670 1.00 0.00 C ATOM 0 H PHE A 7 -5.061 1.104 2.480 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.156 -1.648 2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.345 -0.906 1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.606 0.418 0.510 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.846 -0.305 -1.309 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.824 -2.864 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.665 -1.755 -3.338 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.641 -4.315 -1.774 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.065 -3.742 -3.546 1.00 0.00 H new ATOM 130 N PHE A 8 -2.630 0.803 0.743 1.00 0.00 N ATOM 131 CA PHE A 8 -1.449 1.158 -0.025 1.00 0.00 C ATOM 132 C PHE A 8 -0.183 0.598 0.626 1.00 0.00 C ATOM 133 O PHE A 8 0.640 -0.024 -0.044 1.00 0.00 O ATOM 134 CB PHE A 8 -1.367 2.686 -0.040 1.00 0.00 C ATOM 135 CG PHE A 8 -0.300 3.244 -0.984 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.582 3.413 -2.303 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.930 3.569 -0.504 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.408 3.930 -3.180 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.920 4.087 -1.381 1.00 0.00 C ATOM 140 CZ PHE A 8 1.639 4.256 -2.700 1.00 0.00 C ATOM 0 H PHE A 8 -3.149 1.597 1.118 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.522 0.745 -1.031 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.338 3.089 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.163 3.038 0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.559 3.154 -2.684 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.154 3.433 0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.184 4.064 -4.228 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.896 4.347 -1.000 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.392 4.649 -3.367 1.00 0.00 H new ATOM 150 N ARG A 9 -0.067 0.838 1.924 1.00 0.00 N ATOM 151 CA ARG A 9 1.084 0.365 2.673 1.00 0.00 C ATOM 152 C ARG A 9 0.927 -1.120 3.006 1.00 0.00 C ATOM 153 O ARG A 9 1.907 -1.801 3.301 1.00 0.00 O ATOM 154 CB ARG A 9 1.260 1.156 3.971 1.00 0.00 C ATOM 155 CG ARG A 9 2.224 2.327 3.773 1.00 0.00 C ATOM 156 CD ARG A 9 1.567 3.447 2.962 1.00 0.00 C ATOM 157 NE ARG A 9 1.201 4.569 3.854 1.00 0.00 N ATOM 158 CZ ARG A 9 2.075 5.237 4.620 1.00 0.00 C ATOM 159 NH1 ARG A 9 3.372 4.899 4.607 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.653 6.242 5.398 1.00 0.00 N ATOM 0 H ARG A 9 -0.752 1.354 2.476 1.00 0.00 H new ATOM 0 HA ARG A 9 1.967 0.510 2.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.293 1.529 4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.637 0.498 4.754 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.538 2.712 4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.122 1.981 3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.250 3.795 2.187 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.678 3.068 2.457 1.00 0.00 H new ATOM 0 HE ARG A 9 0.222 4.852 3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.694 4.134 4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.037 5.407 5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.666 6.499 5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.318 6.750 5.981 1.00 0.00 H new ATOM 174 N ASP A 10 -0.315 -1.579 2.947 1.00 0.00 N ATOM 175 CA ASP A 10 -0.613 -2.971 3.238 1.00 0.00 C ATOM 176 C ASP A 10 0.036 -3.860 2.176 1.00 0.00 C ATOM 177 O ASP A 10 0.165 -5.069 2.367 1.00 0.00 O ATOM 178 CB ASP A 10 -2.121 -3.228 3.213 1.00 0.00 C ATOM 179 CG ASP A 10 -2.526 -4.702 3.277 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.965 -5.408 4.142 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.389 -5.090 2.459 1.00 0.00 O ATOM 0 H ASP A 10 -1.126 -1.011 2.702 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.225 -3.199 4.231 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.578 -2.704 4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.534 -2.792 2.303 1.00 0.00 H new ATOM 186 N PHE A 11 0.427 -3.229 1.079 1.00 0.00 N ATOM 187 CA PHE A 11 1.060 -3.947 -0.013 1.00 0.00 C ATOM 188 C PHE A 11 2.385 -3.292 -0.407 1.00 0.00 C ATOM 189 O PHE A 11 3.382 -3.979 -0.623 1.00 0.00 O ATOM 190 CB PHE A 11 0.101 -3.886 -1.203 1.00 0.00 C ATOM 191 CG PHE A 11 0.756 -4.209 -2.549 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.163 -5.479 -2.819 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.932 -3.227 -3.473 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.770 -5.778 -4.067 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.539 -3.527 -4.720 1.00 0.00 C ATOM 196 CZ PHE A 11 1.947 -4.796 -4.991 1.00 0.00 C ATOM 0 H PHE A 11 0.317 -2.227 0.923 1.00 0.00 H new ATOM 0 HA PHE A 11 1.270 -4.973 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.718 -4.585 -1.032 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.336 -2.889 -1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.024 -6.259 -2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.610 -2.219 -3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.091 -6.786 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.677 -2.747 -5.454 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.411 -5.024 -5.939 1.00 0.00 H new ATOM 206 N ILE A 12 2.353 -1.969 -0.488 1.00 0.00 N ATOM 207 CA ILE A 12 3.540 -1.213 -0.852 1.00 0.00 C ATOM 208 C ILE A 12 4.721 -1.686 -0.004 1.00 0.00 C ATOM 209 O ILE A 12 5.848 -1.766 -0.491 1.00 0.00 O ATOM 210 CB ILE A 12 3.270 0.289 -0.748 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.331 0.757 -1.861 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.579 1.081 -0.730 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.109 1.066 -3.141 1.00 0.00 C ATOM 0 H ILE A 12 1.524 -1.402 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 12 3.803 -1.395 -1.894 1.00 0.00 H new ATOM 0 HB ILE A 12 2.765 0.480 0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.586 -0.013 -2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.791 1.646 -1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.359 2.146 -0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.179 0.774 0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.133 0.888 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.418 1.397 -3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.836 1.854 -2.944 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.628 0.168 -3.477 1.00 0.00 H new ATOM 225 N LEU A 13 4.424 -1.988 1.252 1.00 0.00 N ATOM 226 CA LEU A 13 5.448 -2.452 2.173 1.00 0.00 C ATOM 227 C LEU A 13 6.258 -3.566 1.509 1.00 0.00 C ATOM 228 O LEU A 13 7.483 -3.596 1.615 1.00 0.00 O ATOM 229 CB LEU A 13 4.822 -2.858 3.509 1.00 0.00 C ATOM 230 CG LEU A 13 4.244 -4.272 3.576 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.039 -4.712 5.028 1.00 0.00 C ATOM 232 CD2 LEU A 13 2.956 -4.378 2.758 1.00 0.00 C ATOM 0 H LEU A 13 3.489 -1.920 1.653 1.00 0.00 H new ATOM 0 HA LEU A 13 6.145 -1.647 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.579 -2.759 4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.027 -2.150 3.745 1.00 0.00 H new ATOM 0 HG LEU A 13 4.965 -4.957 3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.627 -5.721 5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.996 -4.700 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.348 -4.028 5.521 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.566 -5.394 2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.217 -3.680 3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.166 -4.136 1.716 1.00 0.00 H new