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= -0.408 X(o=-0.41,f=-0.42) USER MOD Single : A 16 SER OG : rot 100:sc= 1.32 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= -0.61 (180deg=-2.63!) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.589 -1.855 -0.291 1.00 0.00 N ATOM 195 CA GLY A 11 -2.811 -1.904 -1.145 1.00 0.00 C ATOM 196 C GLY A 11 -4.021 -2.290 -0.293 1.00 0.00 C ATOM 197 O GLY A 11 -5.033 -1.619 -0.293 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.978 -0.934 -1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.675 -2.627 -1.950 1.00 0.00 H new ATOM 201 N LYS A 12 -3.926 -3.371 0.434 1.00 0.00 N ATOM 202 CA LYS A 12 -5.072 -3.804 1.284 1.00 0.00 C ATOM 203 C LYS A 12 -5.694 -2.599 1.997 1.00 0.00 C ATOM 204 O LYS A 12 -6.869 -2.588 2.307 1.00 0.00 O ATOM 205 CB LYS A 12 -4.466 -4.769 2.301 1.00 0.00 C ATOM 206 CG LYS A 12 -4.879 -6.202 1.957 1.00 0.00 C ATOM 207 CD LYS A 12 -4.235 -6.617 0.631 1.00 0.00 C ATOM 208 CE LYS A 12 -4.507 -8.101 0.372 1.00 0.00 C ATOM 209 NZ LYS A 12 -4.440 -8.248 -1.108 1.00 0.00 N ATOM 0 H LYS A 12 -3.104 -3.973 0.476 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.865 -4.269 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.379 -4.682 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.803 -4.514 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.570 -6.881 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.964 -6.271 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.637 -6.015 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.161 -6.434 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.767 -8.731 0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.484 -8.397 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.616 -9.240 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.160 -7.642 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.497 -7.965 -1.443 1.00 0.00 H new ATOM 223 N PHE A 13 -4.916 -1.585 2.264 1.00 0.00 N ATOM 224 CA PHE A 13 -5.466 -0.385 2.961 1.00 0.00 C ATOM 225 C PHE A 13 -6.190 0.526 1.964 1.00 0.00 C ATOM 226 O PHE A 13 -7.211 1.108 2.271 1.00 0.00 O ATOM 227 CB PHE A 13 -4.246 0.329 3.545 1.00 0.00 C ATOM 228 CG PHE A 13 -4.378 0.419 5.048 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.636 0.602 5.635 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.237 0.324 5.854 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.754 0.686 7.028 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.355 0.408 7.246 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.613 0.590 7.834 1.00 0.00 C ATOM 0 H PHE A 13 -3.924 -1.535 2.030 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.191 -0.654 3.730 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.336 -0.211 3.282 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.158 1.328 3.118 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.516 0.678 5.013 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.266 0.186 5.402 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.725 0.825 7.480 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.475 0.332 7.867 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.703 0.656 8.908 1.00 0.00 H new ATOM 243 N LEU A 14 -5.666 0.657 0.776 1.00 0.00 N ATOM 244 CA LEU A 14 -6.321 1.536 -0.237 1.00 0.00 C ATOM 245 C LEU A 14 -7.571 0.858 -0.809 1.00 0.00 C ATOM 246 O LEU A 14 -8.486 1.512 -1.267 1.00 0.00 O ATOM 247 CB LEU A 14 -5.269 1.734 -1.330 1.00 0.00 C ATOM 248 CG LEU A 14 -4.016 2.371 -0.725 1.00 0.00 C ATOM 249 CD1 LEU A 14 -2.829 2.159 -1.668 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.247 3.872 -0.533 1.00 0.00 C ATOM 0 H LEU A 14 -4.813 0.194 0.462 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.648 2.483 0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.019 0.776 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.667 2.369 -2.121 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.805 1.908 0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.936 2.613 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.662 1.091 -1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.042 2.622 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.354 4.325 -0.102 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.459 4.334 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.092 4.027 0.137 1.00 0.00 H new ATOM 262 N HIS A 15 -7.623 -0.447 -0.781 1.00 0.00 N ATOM 263 CA HIS A 15 -8.818 -1.155 -1.317 1.00 0.00 C ATOM 264 C HIS A 15 -9.983 -1.001 -0.345 1.00 0.00 C ATOM 265 O HIS A 15 -11.085 -0.637 -0.713 1.00 0.00 O ATOM 266 CB HIS A 15 -8.382 -2.616 -1.421 1.00 0.00 C ATOM 267 CG HIS A 15 -9.080 -3.277 -2.579 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.219 -2.741 -3.162 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.809 -4.429 -3.278 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.585 -3.561 -4.165 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.761 -4.605 -4.278 1.00 0.00 N ATOM 0 H HIS A 15 -6.890 -1.051 -0.410 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.153 -0.763 -2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.302 -2.674 -1.555 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.617 -3.142 -0.495 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.983 -5.096 -3.081 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.442 -3.394 -4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.817 -5.368 -4.953 1.00 0.00 H new ATOM 279 N SER A 16 -9.733 -1.265 0.899 1.00 0.00 N ATOM 280 CA SER A 16 -10.802 -1.134 1.930 1.00 0.00 C ATOM 281 C SER A 16 -11.345 0.294 1.928 1.00 0.00 C ATOM 282 O SER A 16 -12.416 0.572 2.431 1.00 0.00 O ATOM 283 CB SER A 16 -10.112 -1.448 3.257 1.00 0.00 C ATOM 284 OG SER A 16 -9.310 -2.612 3.107 1.00 0.00 O ATOM 0 H SER A 16 -8.827 -1.569 1.255 1.00 0.00 H new ATOM 0 HA SER A 16 -11.646 -1.800 1.748 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.495 -0.605 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.856 -1.603 4.039 1.00 0.00 H new ATOM 0 HG SER A 16 -8.375 -2.350 2.977 1.00 0.00 H new ATOM 290 N ALA A 17 -10.608 1.196 1.355 1.00 0.00 N ATOM 291 CA ALA A 17 -11.062 2.614 1.301 1.00 0.00 C ATOM 292 C ALA A 17 -11.952 2.831 0.078 1.00 0.00 C ATOM 293 O ALA A 17 -12.959 3.507 0.142 1.00 0.00 O ATOM 294 CB ALA A 17 -9.777 3.435 1.183 1.00 0.00 C ATOM 0 H ALA A 17 -9.704 1.015 0.918 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.647 2.898 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.026 4.495 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.144 3.247 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.244 3.148 0.277 1.00 0.00 H new ATOM 300 N LYS A 18 -11.590 2.259 -1.035 1.00 0.00 N ATOM 301 CA LYS A 18 -12.419 2.431 -2.257 1.00 0.00 C ATOM 302 C LYS A 18 -13.741 1.676 -2.104 1.00 0.00 C ATOM 303 O LYS A 18 -14.631 1.784 -2.924 1.00 0.00 O ATOM 304 CB LYS A 18 -11.581 1.847 -3.393 1.00 0.00 C ATOM 305 CG LYS A 18 -11.514 2.855 -4.540 1.00 0.00 C ATOM 306 CD LYS A 18 -12.925 3.344 -4.869 1.00 0.00 C ATOM 307 CE LYS A 18 -13.004 3.713 -6.351 1.00 0.00 C ATOM 308 NZ LYS A 18 -14.434 3.514 -6.720 1.00 0.00 N ATOM 0 H LYS A 18 -10.758 1.681 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.674 3.474 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.577 1.615 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.020 0.912 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.881 3.698 -4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.063 2.394 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.654 2.567 -4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.174 4.209 -4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.693 4.744 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.349 3.081 -6.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.569 3.747 -7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.700 2.522 -6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.032 4.134 -6.137 1.00 0.00 H new ATOM 322 N LYS A 19 -13.875 0.919 -1.051 1.00 0.00 N ATOM 323 CA LYS A 19 -15.139 0.160 -0.827 1.00 0.00 C ATOM 324 C LYS A 19 -15.836 0.673 0.437 1.00 0.00 C ATOM 325 O LYS A 19 -16.989 0.383 0.685 1.00 0.00 O ATOM 326 CB LYS A 19 -14.703 -1.292 -0.654 1.00 0.00 C ATOM 327 CG LYS A 19 -13.857 -1.712 -1.856 1.00 0.00 C ATOM 328 CD LYS A 19 -14.740 -2.440 -2.870 1.00 0.00 C ATOM 329 CE LYS A 19 -14.228 -2.168 -4.288 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.313 -0.688 -4.463 1.00 0.00 N ATOM 0 H LYS A 19 -13.162 0.792 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.846 0.272 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.129 -1.404 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.576 -1.938 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.401 -0.836 -2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.044 -2.362 -1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.733 -3.511 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.773 -2.104 -2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.204 -2.520 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.834 -2.687 -5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.862 -0.471 -5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.781 -0.267 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.355 -0.294 -4.557 1.00 0.00 H new ATOM 344 N PHE A 20 -15.141 1.439 1.235 1.00 0.00 N ATOM 345 CA PHE A 20 -15.756 1.982 2.479 1.00 0.00 C ATOM 346 C PHE A 20 -15.251 3.404 2.729 1.00 0.00 C ATOM 347 O PHE A 20 -15.970 4.243 3.234 1.00 0.00 O ATOM 348 CB PHE A 20 -15.295 1.045 3.596 1.00 0.00 C ATOM 349 CG PHE A 20 -15.862 -0.334 3.360 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.158 -0.643 3.793 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.093 -1.305 2.708 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.684 -1.921 3.573 1.00 0.00 C ATOM 353 CE2 PHE A 20 -15.619 -2.583 2.487 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.914 -2.892 2.920 1.00 0.00 C ATOM 0 H PHE A 20 -14.171 1.712 1.078 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.843 2.031 2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.206 1.003 3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.624 1.425 4.563 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.752 0.106 4.297 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.093 -1.068 2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.683 -2.159 3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.026 -3.331 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.319 -3.879 2.751 1.00 0.00 H new