USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 10 GLN : amide:sc= -2.2! C(o=-2.2!,f=-3.4!) USER MOD Single : A 14 GLN : amide:sc= -0.0403 K(o=-0.04,f=-0.82) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.121) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -19.967 -15.166 7.236 1.00 0.00 N ATOM 99 CA PHE A 7 -19.435 -15.375 8.558 1.00 0.00 C ATOM 100 C PHE A 7 -20.344 -14.726 9.557 1.00 0.00 C ATOM 101 O PHE A 7 -21.402 -15.230 9.878 1.00 0.00 O ATOM 102 CB PHE A 7 -17.972 -14.837 8.812 1.00 0.00 C ATOM 103 CG PHE A 7 -17.665 -14.542 10.278 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.268 -15.284 11.291 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.905 -13.445 10.629 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.105 -14.946 12.613 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.723 -13.121 11.961 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.324 -13.869 12.948 1.00 0.00 C ATOM 0 HA PHE A 7 -19.376 -16.458 8.665 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -17.256 -15.571 8.442 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -17.824 -13.927 8.230 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -18.874 -16.140 11.033 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.451 -12.837 9.861 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.590 -15.526 13.385 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.106 -12.276 12.228 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.181 -13.608 13.986 1.00 0.00 H new ATOM 118 N PHE A 8 -19.935 -13.525 9.974 1.00 0.00 N ATOM 119 CA PHE A 8 -20.522 -12.836 11.050 1.00 0.00 C ATOM 120 C PHE A 8 -21.906 -12.415 10.785 1.00 0.00 C ATOM 121 O PHE A 8 -22.758 -12.739 11.596 1.00 0.00 O ATOM 122 CB PHE A 8 -19.602 -11.684 11.496 1.00 0.00 C ATOM 123 CG PHE A 8 -19.725 -10.473 10.733 1.00 0.00 C ATOM 124 CD1 PHE A 8 -20.210 -9.354 11.326 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.389 -10.472 9.420 1.00 0.00 C ATOM 126 CE1 PHE A 8 -20.369 -8.236 10.621 1.00 0.00 C ATOM 127 CE2 PHE A 8 -19.531 -9.355 8.696 1.00 0.00 C ATOM 128 CZ PHE A 8 -20.030 -8.220 9.291 1.00 0.00 C ATOM 0 H PHE A 8 -19.163 -13.019 9.539 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.616 -13.529 11.886 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.810 -11.458 12.542 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.568 -12.025 11.443 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -20.468 -9.370 12.375 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.007 -11.371 8.959 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -20.762 -7.347 11.092 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -19.256 -9.345 7.652 1.00 0.00 H new ATOM 0 HZ PHE A 8 -20.155 -7.317 8.712 1.00 0.00 H new ATOM 138 N ARG A 9 -22.242 -11.808 9.646 1.00 0.00 N ATOM 139 CA ARG A 9 -23.611 -11.366 9.501 1.00 0.00 C ATOM 140 C ARG A 9 -24.551 -12.543 9.493 1.00 0.00 C ATOM 141 O ARG A 9 -25.755 -12.381 9.291 1.00 0.00 O ATOM 142 CB ARG A 9 -23.892 -10.494 8.263 1.00 0.00 C ATOM 143 CG ARG A 9 -23.060 -10.888 7.046 1.00 0.00 C ATOM 144 CD ARG A 9 -21.868 -9.955 6.851 1.00 0.00 C ATOM 145 NE ARG A 9 -21.959 -9.324 5.498 1.00 0.00 N ATOM 146 CZ ARG A 9 -22.751 -8.226 5.287 1.00 0.00 C ATOM 147 NH1 ARG A 9 -23.481 -7.696 6.310 1.00 0.00 N ATOM 148 NH2 ARG A 9 -22.812 -7.666 4.045 1.00 0.00 N ATOM 0 H ARG A 9 -21.621 -11.623 8.858 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.783 -10.729 10.368 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.950 -10.565 8.010 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.692 -9.451 8.509 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.705 -11.912 7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -23.687 -10.868 6.155 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.861 -9.187 7.625 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.935 -10.511 6.945 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.425 -9.716 4.723 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -23.439 -8.117 7.238 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -24.069 -6.879 6.147 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.270 -8.065 3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -23.400 -6.849 3.882 1.00 0.00 H new ATOM 162 N GLN A 10 -24.030 -13.760 9.700 1.00 0.00 N ATOM 163 CA GLN A 10 -24.889 -14.877 9.791 1.00 0.00 C ATOM 164 C GLN A 10 -24.294 -15.841 10.769 1.00 0.00 C ATOM 165 O GLN A 10 -24.621 -17.027 10.786 1.00 0.00 O ATOM 166 CB GLN A 10 -25.128 -15.566 8.447 1.00 0.00 C ATOM 167 CG GLN A 10 -23.863 -16.220 7.845 1.00 0.00 C ATOM 168 CD GLN A 10 -23.219 -15.304 6.792 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.545 -14.126 6.673 1.00 0.00 O ATOM 170 NE2 GLN A 10 -22.245 -15.897 6.026 1.00 0.00 N ATOM 0 H GLN A 10 -23.035 -13.962 9.802 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.866 -14.528 10.124 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -25.895 -16.330 8.573 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.519 -14.835 7.739 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.145 -16.430 8.638 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -24.124 -17.176 7.390 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -22.014 -16.880 6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -21.753 -15.354 5.316 1.00 0.00 H new ATOM 178 N PHE A 11 -23.396 -15.321 11.618 1.00 0.00 N ATOM 179 CA PHE A 11 -22.776 -16.114 12.631 1.00 0.00 C ATOM 180 C PHE A 11 -23.034 -15.420 13.904 1.00 0.00 C ATOM 181 O PHE A 11 -23.553 -16.003 14.831 1.00 0.00 O ATOM 182 CB PHE A 11 -21.263 -16.270 12.467 1.00 0.00 C ATOM 183 CG PHE A 11 -20.620 -16.964 13.600 1.00 0.00 C ATOM 184 CD1 PHE A 11 -20.250 -18.276 13.491 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.411 -16.287 14.779 1.00 0.00 C ATOM 186 CE1 PHE A 11 -19.667 -18.920 14.553 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.826 -16.926 15.844 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.452 -18.245 15.731 1.00 0.00 C ATOM 0 H PHE A 11 -23.097 -14.346 11.604 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.190 -17.121 12.579 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.059 -16.822 11.549 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.814 -15.284 12.352 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -20.417 -18.807 12.566 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.707 -15.252 14.867 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -19.377 -19.957 14.463 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.660 -16.394 16.769 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.990 -18.750 16.567 1.00 0.00 H new ATOM 198 N ILE A 12 -22.709 -14.119 13.954 1.00 0.00 N ATOM 199 CA ILE A 12 -22.908 -13.366 15.167 1.00 0.00 C ATOM 200 C ILE A 12 -24.309 -12.962 15.161 1.00 0.00 C ATOM 201 O ILE A 12 -24.902 -12.571 16.163 1.00 0.00 O ATOM 202 CB ILE A 12 -22.132 -12.071 15.279 1.00 0.00 C ATOM 203 CG1 ILE A 12 -21.443 -11.680 14.009 1.00 0.00 C ATOM 204 CG2 ILE A 12 -21.160 -12.156 16.459 1.00 0.00 C ATOM 205 CD1 ILE A 12 -22.363 -10.806 13.191 1.00 0.00 C ATOM 0 H ILE A 12 -22.316 -13.589 13.176 1.00 0.00 H new ATOM 0 HA ILE A 12 -22.580 -14.011 15.982 1.00 0.00 H new ATOM 0 HB ILE A 12 -22.849 -11.271 15.466 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -20.519 -11.146 14.232 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -21.168 -12.569 13.442 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -20.602 -11.223 16.539 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -21.719 -12.324 17.380 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -20.466 -12.981 16.300 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -21.864 -10.519 12.265 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -23.275 -11.356 12.957 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -22.615 -9.911 13.760 1.00 0.00 H new ATOM 217 N LEU A 13 -24.845 -13.077 13.982 1.00 0.00 N ATOM 218 CA LEU A 13 -26.130 -12.646 13.711 1.00 0.00 C ATOM 219 C LEU A 13 -27.045 -13.827 13.718 1.00 0.00 C ATOM 220 O LEU A 13 -28.241 -13.722 13.455 1.00 0.00 O ATOM 221 CB LEU A 13 -26.030 -11.939 12.391 1.00 0.00 C ATOM 222 CG LEU A 13 -26.145 -10.411 12.552 1.00 0.00 C ATOM 223 CD1 LEU A 13 -25.232 -9.894 13.691 1.00 0.00 C ATOM 224 CD2 LEU A 13 -25.837 -9.682 11.234 1.00 0.00 C ATOM 0 H LEU A 13 -24.365 -13.487 13.181 1.00 0.00 H new ATOM 0 HA LEU A 13 -26.547 -11.960 14.448 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -25.079 -12.184 11.918 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.818 -12.295 11.727 1.00 0.00 H new ATOM 0 HG LEU A 13 -27.178 -10.192 12.822 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -25.336 -8.813 13.779 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -25.521 -10.364 14.631 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -24.194 -10.141 13.466 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -25.927 -8.606 11.384 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.822 -9.920 10.915 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -26.543 -10.002 10.468 1.00 0.00 H new ATOM 236 N GLN A 14 -26.460 -14.991 14.053 1.00 0.00 N ATOM 237 CA GLN A 14 -27.200 -16.210 14.177 1.00 0.00 C ATOM 238 C GLN A 14 -26.405 -16.999 15.144 1.00 0.00 C ATOM 239 O GLN A 14 -26.214 -18.209 15.020 1.00 0.00 O ATOM 240 CB GLN A 14 -27.368 -17.009 12.872 1.00 0.00 C ATOM 241 CG GLN A 14 -28.239 -16.270 11.850 1.00 0.00 C ATOM 242 CD GLN A 14 -28.407 -17.149 10.617 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.547 -18.364 10.718 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.411 -16.519 9.417 1.00 0.00 N ATOM 0 H GLN A 14 -25.462 -15.088 14.240 1.00 0.00 H new ATOM 0 HA GLN A 14 -28.224 -15.993 14.481 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.387 -17.204 12.438 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -27.815 -17.977 13.096 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.212 -16.037 12.282 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.777 -15.322 11.577 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.292 -15.507 9.372 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.533 -17.057 8.559 1.00 0.00 H new ATOM 253 N ARG A 15 -25.937 -16.272 16.165 1.00 0.00 N ATOM 254 CA ARG A 15 -25.099 -16.834 17.169 1.00 0.00 C ATOM 255 C ARG A 15 -25.963 -17.417 18.240 1.00 0.00 C ATOM 256 O ARG A 15 -26.384 -16.734 19.172 1.00 0.00 O ATOM 257 CB ARG A 15 -24.176 -15.767 17.770 1.00 0.00 C ATOM 258 CG ARG A 15 -22.697 -16.169 17.699 1.00 0.00 C ATOM 259 CD ARG A 15 -21.806 -15.178 18.441 1.00 0.00 C ATOM 260 NE ARG A 15 -21.700 -15.609 19.866 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.888 -14.938 20.735 1.00 0.00 C ATOM 262 NH1 ARG A 15 -20.160 -13.866 20.304 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.806 -15.344 22.034 1.00 0.00 N ATOM 0 H ARG A 15 -26.142 -15.282 16.297 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.475 -17.608 16.723 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.320 -14.825 17.240 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.454 -15.594 18.810 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.569 -17.164 18.126 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.386 -16.228 16.656 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.818 -15.141 17.982 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -22.224 -14.173 18.380 1.00 0.00 H new ATOM 0 HE ARG A 15 -22.238 -16.411 20.193 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -20.222 -13.565 19.331 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -19.554 -13.366 20.955 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -21.350 -16.146 22.353 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -20.201 -14.846 22.687 1.00 0.00 H new ATOM 277 N LYS A 16 -26.261 -18.723 18.102 1.00 0.00 N ATOM 278 CA LYS A 16 -27.061 -19.414 19.082 1.00 0.00 C ATOM 279 C LYS A 16 -26.305 -19.417 20.370 1.00 0.00 C ATOM 280 O LYS A 16 -26.877 -19.247 21.444 1.00 0.00 O ATOM 281 CB LYS A 16 -27.344 -20.879 18.700 1.00 0.00 C ATOM 282 CG LYS A 16 -28.265 -20.990 17.487 1.00 0.00 C ATOM 283 CD LYS A 16 -28.567 -22.444 17.108 1.00 0.00 C ATOM 284 CE LYS A 16 -29.530 -22.561 15.923 1.00 0.00 C ATOM 285 NZ LYS A 16 -28.921 -21.987 14.704 1.00 0.00 N ATOM 0 H LYS A 16 -25.953 -19.301 17.320 1.00 0.00 H new ATOM 0 HA LYS A 16 -28.018 -18.897 19.153 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -26.403 -21.386 18.487 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -27.798 -21.393 19.547 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.200 -20.471 17.697 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -27.804 -20.485 16.638 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -27.634 -22.952 16.864 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -28.994 -22.958 17.969 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -29.782 -23.608 15.753 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.461 -22.042 16.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -29.508 -22.223 13.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -28.859 -20.953 14.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -27.967 -22.381 14.574 1.00 0.00 H new ATOM 299 N LYS A 17 -24.975 -19.597 20.272 1.00 0.00 N ATOM 300 CA LYS A 17 -24.150 -19.642 21.455 1.00 0.00 C ATOM 301 C LYS A 17 -22.965 -18.698 21.225 1.00 0.00 C ATOM 302 O LYS A 17 -22.316 -18.816 20.151 1.00 0.00 O ATOM 303 CB LYS A 17 -23.592 -21.055 21.745 1.00 0.00 C ATOM 304 CG LYS A 17 -24.360 -21.780 22.856 1.00 0.00 C ATOM 305 CD LYS A 17 -25.758 -22.227 22.413 1.00 0.00 C ATOM 306 CE LYS A 17 -26.477 -23.049 23.483 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.817 -23.453 23.006 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.695 -17.853 22.123 1.00 0.00 O ATOM 0 H LYS A 17 -24.471 -19.710 19.392 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.763 -19.352 22.308 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -23.632 -21.651 20.833 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.542 -20.975 22.028 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -23.789 -22.651 23.178 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.450 -21.121 23.720 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -26.357 -21.349 22.171 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -25.675 -22.818 21.501 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -25.889 -23.933 23.728 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -26.570 -22.465 24.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -28.294 -24.011 23.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -28.380 -22.605 22.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -27.720 -24.028 22.145 1.00 0.00 H new