USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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 X(o=0,f=-0.13) USER MOD Single : A 16 SER OG : rot 180:sc=-0.000917 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.010 -1.905 0.619 1.00 0.00 N ATOM 195 CA GLY A 11 -1.840 -1.735 -0.607 1.00 0.00 C ATOM 196 C GLY A 11 -3.279 -2.166 -0.317 1.00 0.00 C ATOM 197 O GLY A 11 -4.219 -1.644 -0.882 1.00 0.00 O ATOM 0 HA2 GLY A 11 -1.820 -0.694 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.429 -2.330 -1.422 1.00 0.00 H new ATOM 201 N LYS A 12 -3.459 -3.117 0.560 1.00 0.00 N ATOM 202 CA LYS A 12 -4.840 -3.580 0.883 1.00 0.00 C ATOM 203 C LYS A 12 -5.670 -2.419 1.437 1.00 0.00 C ATOM 204 O LYS A 12 -6.875 -2.377 1.285 1.00 0.00 O ATOM 205 CB LYS A 12 -4.657 -4.666 1.944 1.00 0.00 C ATOM 206 CG LYS A 12 -3.865 -4.101 3.125 1.00 0.00 C ATOM 207 CD LYS A 12 -4.803 -3.890 4.315 1.00 0.00 C ATOM 208 CE LYS A 12 -4.416 -4.843 5.447 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.382 -5.973 5.347 1.00 0.00 N ATOM 0 H LYS A 12 -2.712 -3.592 1.066 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.366 -3.955 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.629 -5.025 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.133 -5.521 1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.062 -4.785 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.398 -3.157 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.744 -2.857 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.835 -4.067 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.389 -5.191 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.483 -4.351 6.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.180 -6.669 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.351 -5.613 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.290 -6.427 4.416 1.00 0.00 H new ATOM 223 N PHE A 13 -5.036 -1.474 2.077 1.00 0.00 N ATOM 224 CA PHE A 13 -5.794 -0.318 2.636 1.00 0.00 C ATOM 225 C PHE A 13 -6.524 0.418 1.512 1.00 0.00 C ATOM 226 O PHE A 13 -7.589 0.969 1.706 1.00 0.00 O ATOM 227 CB PHE A 13 -4.735 0.584 3.271 1.00 0.00 C ATOM 228 CG PHE A 13 -4.839 0.501 4.775 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.097 0.490 5.389 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.678 0.436 5.554 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.193 0.413 6.784 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.775 0.359 6.948 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.033 0.347 7.564 1.00 0.00 C ATOM 0 H PHE A 13 -4.029 -1.452 2.237 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.548 -0.626 3.360 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.740 0.278 2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.875 1.614 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.993 0.541 4.788 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.708 0.445 5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.163 0.405 7.258 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.879 0.309 7.549 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.108 0.287 8.640 1.00 0.00 H new ATOM 243 N LEU A 14 -5.958 0.432 0.337 1.00 0.00 N ATOM 244 CA LEU A 14 -6.619 1.131 -0.801 1.00 0.00 C ATOM 245 C LEU A 14 -7.912 0.409 -1.181 1.00 0.00 C ATOM 246 O LEU A 14 -8.790 0.974 -1.804 1.00 0.00 O ATOM 247 CB LEU A 14 -5.609 1.065 -1.946 1.00 0.00 C ATOM 248 CG LEU A 14 -6.082 1.958 -3.093 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.104 3.415 -2.627 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.124 1.818 -4.278 1.00 0.00 C ATOM 0 H LEU A 14 -5.066 -0.010 0.115 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.889 2.158 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.628 1.389 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.501 0.037 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.084 1.657 -3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.441 4.053 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.785 3.517 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.101 3.715 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.461 2.455 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.122 2.119 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.106 0.780 -4.610 1.00 0.00 H new ATOM 262 N HIS A 15 -8.038 -0.836 -0.813 1.00 0.00 N ATOM 263 CA HIS A 15 -9.276 -1.593 -1.153 1.00 0.00 C ATOM 264 C HIS A 15 -10.397 -1.231 -0.187 1.00 0.00 C ATOM 265 O HIS A 15 -11.438 -0.736 -0.572 1.00 0.00 O ATOM 266 CB HIS A 15 -8.897 -3.066 -1.006 1.00 0.00 C ATOM 267 CG HIS A 15 -9.813 -3.906 -1.852 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.133 -4.143 -1.500 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.616 -4.568 -3.039 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.674 -4.917 -2.459 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.793 -5.206 -3.419 1.00 0.00 N ATOM 0 H HIS A 15 -7.337 -1.362 -0.291 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.635 -1.364 -2.156 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.862 -3.218 -1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.970 -3.369 0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.689 -4.590 -3.593 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.697 -5.262 -2.452 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.949 -5.773 -4.252 1.00 0.00 H new ATOM 279 N SER A 16 -10.183 -1.478 1.065 1.00 0.00 N ATOM 280 CA SER A 16 -11.222 -1.157 2.087 1.00 0.00 C ATOM 281 C SER A 16 -11.478 0.351 2.126 1.00 0.00 C ATOM 282 O SER A 16 -12.423 0.817 2.731 1.00 0.00 O ATOM 283 CB SER A 16 -10.636 -1.641 3.412 1.00 0.00 C ATOM 284 OG SER A 16 -11.305 -0.993 4.486 1.00 0.00 O ATOM 0 H SER A 16 -9.328 -1.892 1.435 1.00 0.00 H new ATOM 0 HA SER A 16 -12.178 -1.632 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.747 -2.722 3.499 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.568 -1.426 3.451 1.00 0.00 H new ATOM 0 HG SER A 16 -10.932 -1.303 5.338 1.00 0.00 H new ATOM 290 N ALA A 17 -10.644 1.111 1.479 1.00 0.00 N ATOM 291 CA ALA A 17 -10.833 2.590 1.469 1.00 0.00 C ATOM 292 C ALA A 17 -11.698 3.001 0.275 1.00 0.00 C ATOM 293 O ALA A 17 -12.554 3.856 0.382 1.00 0.00 O ATOM 294 CB ALA A 17 -9.423 3.167 1.337 1.00 0.00 C ATOM 0 H ALA A 17 -9.837 0.774 0.955 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.337 2.951 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.475 4.256 1.322 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.817 2.844 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.970 2.813 0.411 1.00 0.00 H new ATOM 300 N LYS A 18 -11.484 2.395 -0.862 1.00 0.00 N ATOM 301 CA LYS A 18 -12.298 2.750 -2.061 1.00 0.00 C ATOM 302 C LYS A 18 -13.660 2.058 -1.995 1.00 0.00 C ATOM 303 O LYS A 18 -14.544 2.324 -2.786 1.00 0.00 O ATOM 304 CB LYS A 18 -11.495 2.236 -3.257 1.00 0.00 C ATOM 305 CG LYS A 18 -10.525 3.319 -3.730 1.00 0.00 C ATOM 306 CD LYS A 18 -11.310 4.440 -4.415 1.00 0.00 C ATOM 307 CE LYS A 18 -10.340 5.367 -5.150 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.148 6.525 -4.232 1.00 0.00 N ATOM 0 H LYS A 18 -10.782 1.671 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.486 3.822 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.944 1.337 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.169 1.959 -4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.966 3.717 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.797 2.894 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.029 4.018 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.879 5.004 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.394 4.866 -5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.748 5.686 -6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.494 7.207 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.064 6.986 -4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.752 6.191 -3.330 1.00 0.00 H new ATOM 322 N LYS A 19 -13.833 1.176 -1.055 1.00 0.00 N ATOM 323 CA LYS A 19 -15.134 0.461 -0.926 1.00 0.00 C ATOM 324 C LYS A 19 -15.648 0.561 0.512 1.00 0.00 C ATOM 325 O LYS A 19 -16.685 0.029 0.852 1.00 0.00 O ATOM 326 CB LYS A 19 -14.821 -0.992 -1.283 1.00 0.00 C ATOM 327 CG LYS A 19 -16.126 -1.752 -1.526 1.00 0.00 C ATOM 328 CD LYS A 19 -15.999 -3.174 -0.977 1.00 0.00 C ATOM 329 CE LYS A 19 -16.398 -3.189 0.499 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.096 -4.570 0.965 1.00 0.00 N ATOM 0 H LYS A 19 -13.127 0.917 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.906 0.883 -1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.194 -1.031 -2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.259 -1.463 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.955 -1.236 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.349 -1.781 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.637 -3.852 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.975 -3.529 -1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.835 -2.449 1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.454 -2.952 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.344 -4.659 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.651 -5.253 0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.082 -4.765 0.839 1.00 0.00 H new ATOM 344 N PHE A 20 -14.925 1.242 1.361 1.00 0.00 N ATOM 345 CA PHE A 20 -15.366 1.380 2.777 1.00 0.00 C ATOM 346 C PHE A 20 -14.665 2.576 3.426 1.00 0.00 C ATOM 347 O PHE A 20 -14.563 2.659 4.634 1.00 0.00 O ATOM 348 CB PHE A 20 -14.943 0.076 3.454 1.00 0.00 C ATOM 349 CG PHE A 20 -16.091 -0.464 4.273 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.849 0.402 5.070 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.395 -1.830 4.238 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.913 -0.099 5.831 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.460 -2.330 4.998 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.218 -1.464 5.795 1.00 0.00 C ATOM 0 H PHE A 20 -14.047 1.709 1.133 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.439 1.551 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.643 -0.655 2.703 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.077 0.250 4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.614 1.456 5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.808 -2.498 3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.498 0.569 6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.696 -3.383 4.969 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.038 -1.850 6.382 1.00 0.00 H new