USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.305 X(o=-0.31,f=-0.74) USER MOD Single : A 16 SER OG : rot 180:sc= 0.193 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -1.25! (180deg=-2.18!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.082 -1.586 0.898 1.00 0.00 N ATOM 195 CA GLY A 11 -1.742 -1.854 -0.413 1.00 0.00 C ATOM 196 C GLY A 11 -3.237 -2.117 -0.203 1.00 0.00 C ATOM 197 O GLY A 11 -4.077 -1.355 -0.637 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.604 -1.003 -1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.277 -2.714 -0.894 1.00 0.00 H new ATOM 201 N LYS A 12 -3.573 -3.194 0.452 1.00 0.00 N ATOM 202 CA LYS A 12 -5.012 -3.516 0.685 1.00 0.00 C ATOM 203 C LYS A 12 -5.752 -2.311 1.273 1.00 0.00 C ATOM 204 O LYS A 12 -6.930 -2.121 1.039 1.00 0.00 O ATOM 205 CB LYS A 12 -4.999 -4.669 1.687 1.00 0.00 C ATOM 206 CG LYS A 12 -5.791 -5.849 1.123 1.00 0.00 C ATOM 207 CD LYS A 12 -5.047 -7.149 1.426 1.00 0.00 C ATOM 208 CE LYS A 12 -3.634 -7.076 0.844 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.388 -8.427 0.269 1.00 0.00 N ATOM 0 H LYS A 12 -2.912 -3.868 0.838 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.525 -3.776 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.973 -4.973 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.433 -4.346 2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.788 -5.876 1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.921 -5.733 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.000 -7.311 2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.584 -7.996 0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.561 -6.302 0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.901 -6.835 1.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.437 -8.458 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.458 -9.142 1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.097 -8.626 -0.465 1.00 0.00 H new ATOM 223 N PHE A 13 -5.075 -1.496 2.034 1.00 0.00 N ATOM 224 CA PHE A 13 -5.749 -0.308 2.630 1.00 0.00 C ATOM 225 C PHE A 13 -6.487 0.461 1.536 1.00 0.00 C ATOM 226 O PHE A 13 -7.446 1.163 1.790 1.00 0.00 O ATOM 227 CB PHE A 13 -4.621 0.541 3.215 1.00 0.00 C ATOM 228 CG PHE A 13 -4.727 0.560 4.721 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.772 1.252 5.344 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.773 -0.110 5.494 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.863 1.272 6.741 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.862 -0.090 6.890 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.907 0.601 7.514 1.00 0.00 C ATOM 0 H PHE A 13 -4.088 -1.600 2.268 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.482 -0.579 3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.655 0.136 2.914 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.677 1.557 2.824 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.508 1.770 4.747 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.967 -0.643 5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.670 1.805 7.222 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.125 -0.607 7.486 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.976 0.617 8.592 1.00 0.00 H new ATOM 243 N LEU A 14 -6.043 0.329 0.316 1.00 0.00 N ATOM 244 CA LEU A 14 -6.716 1.048 -0.804 1.00 0.00 C ATOM 245 C LEU A 14 -8.100 0.448 -1.059 1.00 0.00 C ATOM 246 O LEU A 14 -9.078 1.156 -1.188 1.00 0.00 O ATOM 247 CB LEU A 14 -5.811 0.839 -2.018 1.00 0.00 C ATOM 248 CG LEU A 14 -6.078 1.940 -3.046 1.00 0.00 C ATOM 249 CD1 LEU A 14 -7.580 2.032 -3.319 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.580 3.281 -2.501 1.00 0.00 C ATOM 0 H LEU A 14 -5.244 -0.245 0.046 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.861 2.106 -0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.765 0.857 -1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.997 -0.140 -2.460 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.553 1.704 -3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.769 2.817 -4.051 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.938 1.079 -3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.104 2.266 -2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.771 4.065 -3.234 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.105 3.515 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.509 3.219 -2.306 1.00 0.00 H new ATOM 262 N HIS A 15 -8.192 -0.853 -1.131 1.00 0.00 N ATOM 263 CA HIS A 15 -9.514 -1.491 -1.376 1.00 0.00 C ATOM 264 C HIS A 15 -10.500 -1.072 -0.294 1.00 0.00 C ATOM 265 O HIS A 15 -11.477 -0.397 -0.547 1.00 0.00 O ATOM 266 CB HIS A 15 -9.245 -2.994 -1.310 1.00 0.00 C ATOM 267 CG HIS A 15 -10.311 -3.742 -2.065 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.068 -3.157 -3.070 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.750 -5.040 -1.974 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.913 -4.095 -3.538 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.760 -5.261 -2.906 1.00 0.00 N ATOM 0 H HIS A 15 -7.409 -1.499 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.948 -1.200 -2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.265 -3.215 -1.733 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.225 -3.323 -0.271 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.369 -5.778 -1.284 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.628 -3.925 -4.329 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.273 -6.127 -3.071 1.00 0.00 H new ATOM 279 N SER A 16 -10.242 -1.467 0.913 1.00 0.00 N ATOM 280 CA SER A 16 -11.152 -1.094 2.033 1.00 0.00 C ATOM 281 C SER A 16 -11.491 0.389 1.943 1.00 0.00 C ATOM 282 O SER A 16 -12.623 0.801 2.114 1.00 0.00 O ATOM 283 CB SER A 16 -10.374 -1.397 3.314 1.00 0.00 C ATOM 284 OG SER A 16 -9.046 -1.787 2.984 1.00 0.00 O ATOM 0 H SER A 16 -9.438 -2.035 1.179 1.00 0.00 H new ATOM 0 HA SER A 16 -12.092 -1.644 2.004 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.356 -0.517 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.869 -2.191 3.873 1.00 0.00 H new ATOM 0 HG SER A 16 -8.548 -1.979 3.806 1.00 0.00 H new ATOM 290 N ALA A 17 -10.511 1.187 1.663 1.00 0.00 N ATOM 291 CA ALA A 17 -10.748 2.652 1.541 1.00 0.00 C ATOM 292 C ALA A 17 -11.606 2.930 0.308 1.00 0.00 C ATOM 293 O ALA A 17 -12.517 3.732 0.340 1.00 0.00 O ATOM 294 CB ALA A 17 -9.360 3.271 1.380 1.00 0.00 C ATOM 0 H ALA A 17 -9.547 0.891 1.511 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.273 3.064 2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.453 4.353 1.284 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.753 3.035 2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.883 2.867 0.487 1.00 0.00 H new ATOM 300 N LYS A 18 -11.326 2.266 -0.780 1.00 0.00 N ATOM 301 CA LYS A 18 -12.133 2.487 -2.012 1.00 0.00 C ATOM 302 C LYS A 18 -13.486 1.787 -1.879 1.00 0.00 C ATOM 303 O LYS A 18 -14.387 1.992 -2.669 1.00 0.00 O ATOM 304 CB LYS A 18 -11.315 1.870 -3.146 1.00 0.00 C ATOM 305 CG LYS A 18 -11.769 2.469 -4.477 1.00 0.00 C ATOM 306 CD LYS A 18 -11.270 3.911 -4.582 1.00 0.00 C ATOM 307 CE LYS A 18 -12.383 4.873 -4.155 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.819 5.620 -2.996 1.00 0.00 N ATOM 0 H LYS A 18 -10.575 1.582 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.334 3.543 -2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.253 2.062 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.445 0.788 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.381 1.877 -5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.856 2.443 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.393 4.050 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.962 4.126 -5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.654 5.548 -4.966 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.287 4.332 -3.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.594 5.965 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.206 4.989 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.262 6.428 -3.341 1.00 0.00 H new ATOM 322 N LYS A 19 -13.629 0.969 -0.878 1.00 0.00 N ATOM 323 CA LYS A 19 -14.919 0.252 -0.667 1.00 0.00 C ATOM 324 C LYS A 19 -15.750 0.987 0.389 1.00 0.00 C ATOM 325 O LYS A 19 -16.895 0.662 0.632 1.00 0.00 O ATOM 326 CB LYS A 19 -14.516 -1.138 -0.167 1.00 0.00 C ATOM 327 CG LYS A 19 -15.767 -1.989 0.060 1.00 0.00 C ATOM 328 CD LYS A 19 -15.401 -3.212 0.905 1.00 0.00 C ATOM 329 CE LYS A 19 -16.634 -3.694 1.678 1.00 0.00 C ATOM 330 NZ LYS A 19 -17.377 -4.569 0.726 1.00 0.00 N ATOM 0 H LYS A 19 -12.904 0.763 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.525 0.197 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.863 -1.621 -0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.951 -1.051 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.534 -1.401 0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.184 -2.305 -0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.027 -4.010 0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.600 -2.959 1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.346 -4.243 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.248 -2.854 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.234 -4.935 1.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.645 -4.019 -0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.771 -5.364 0.440 1.00 0.00 H new ATOM 344 N PHE A 20 -15.177 1.979 1.018 1.00 0.00 N ATOM 345 CA PHE A 20 -15.924 2.739 2.056 1.00 0.00 C ATOM 346 C PHE A 20 -15.714 4.237 1.850 1.00 0.00 C ATOM 347 O PHE A 20 -16.241 5.049 2.584 1.00 0.00 O ATOM 348 CB PHE A 20 -15.316 2.294 3.385 1.00 0.00 C ATOM 349 CG PHE A 20 -16.421 2.004 4.370 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.151 3.057 4.931 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.713 0.682 4.721 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.176 2.789 5.846 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.737 0.413 5.636 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.468 1.465 6.199 1.00 0.00 C ATOM 0 H PHE A 20 -14.221 2.295 0.855 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.997 2.554 2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.703 1.405 3.237 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.660 3.072 3.776 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.924 4.077 4.658 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.149 -0.130 4.286 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.741 3.601 6.279 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.963 -0.607 5.908 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.257 1.256 6.906 1.00 0.00 H new