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= -0.219 X(o=-0.22,f=-0.71) USER MOD Single : A 16 SER OG : rot -47:sc= 0.542 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 -1.385 -1.395 0.053 1.00 0.00 N ATOM 195 CA GLY A 11 -2.275 -1.794 -1.074 1.00 0.00 C ATOM 196 C GLY A 11 -3.578 -2.360 -0.507 1.00 0.00 C ATOM 197 O GLY A 11 -4.651 -2.108 -1.019 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.484 -0.934 -1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.781 -2.539 -1.697 1.00 0.00 H new ATOM 201 N LYS A 12 -3.489 -3.123 0.547 1.00 0.00 N ATOM 202 CA LYS A 12 -4.720 -3.708 1.153 1.00 0.00 C ATOM 203 C LYS A 12 -5.599 -2.599 1.742 1.00 0.00 C ATOM 204 O LYS A 12 -6.812 -2.638 1.655 1.00 0.00 O ATOM 205 CB LYS A 12 -4.210 -4.633 2.261 1.00 0.00 C ATOM 206 CG LYS A 12 -4.532 -6.086 1.908 1.00 0.00 C ATOM 207 CD LYS A 12 -6.021 -6.349 2.134 1.00 0.00 C ATOM 208 CE LYS A 12 -6.195 -7.398 3.235 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.732 -6.644 4.404 1.00 0.00 N ATOM 0 H LYS A 12 -2.617 -3.367 1.016 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.329 -4.240 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.134 -4.509 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.674 -4.368 3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.271 -6.285 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.936 -6.761 2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.525 -5.425 2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.484 -6.696 1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.881 -8.186 2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.247 -7.878 3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.878 -7.296 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.055 -5.905 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.638 -6.204 4.147 1.00 0.00 H new ATOM 223 N PHE A 13 -4.995 -1.608 2.343 1.00 0.00 N ATOM 224 CA PHE A 13 -5.794 -0.498 2.939 1.00 0.00 C ATOM 225 C PHE A 13 -6.458 0.331 1.835 1.00 0.00 C ATOM 226 O PHE A 13 -7.539 0.858 2.011 1.00 0.00 O ATOM 227 CB PHE A 13 -4.781 0.344 3.715 1.00 0.00 C ATOM 228 CG PHE A 13 -5.092 0.268 5.192 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.577 -0.781 5.963 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.894 1.249 5.790 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.866 -0.851 7.332 1.00 0.00 C ATOM 232 CE2 PHE A 13 -6.182 1.178 7.158 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.668 0.129 7.930 1.00 0.00 C ATOM 0 H PHE A 13 -3.984 -1.519 2.447 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.596 -0.863 3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.770 -0.017 3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.818 1.380 3.377 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.957 -1.536 5.503 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.290 2.059 5.196 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.470 -1.661 7.926 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.801 1.933 7.619 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.890 0.076 8.986 1.00 0.00 H new ATOM 243 N LEU A 14 -5.826 0.451 0.699 1.00 0.00 N ATOM 244 CA LEU A 14 -6.437 1.247 -0.406 1.00 0.00 C ATOM 245 C LEU A 14 -7.745 0.589 -0.860 1.00 0.00 C ATOM 246 O LEU A 14 -8.687 1.255 -1.239 1.00 0.00 O ATOM 247 CB LEU A 14 -5.400 1.237 -1.534 1.00 0.00 C ATOM 248 CG LEU A 14 -4.139 1.992 -1.094 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.313 2.367 -2.326 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.530 3.269 -0.345 1.00 0.00 C ATOM 0 H LEU A 14 -4.919 0.036 0.488 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.681 2.264 -0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.146 0.210 -1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.818 1.700 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.552 1.351 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.417 2.903 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.026 1.462 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.907 3.003 -2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.629 3.800 -0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.121 3.909 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.118 3.009 0.535 1.00 0.00 H new ATOM 262 N HIS A 15 -7.810 -0.714 -0.809 1.00 0.00 N ATOM 263 CA HIS A 15 -9.058 -1.421 -1.223 1.00 0.00 C ATOM 264 C HIS A 15 -10.189 -1.069 -0.266 1.00 0.00 C ATOM 265 O HIS A 15 -11.206 -0.513 -0.642 1.00 0.00 O ATOM 266 CB HIS A 15 -8.719 -2.907 -1.114 1.00 0.00 C ATOM 267 CG HIS A 15 -9.753 -3.716 -1.849 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.597 -3.156 -2.794 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.093 -5.045 -1.784 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.397 -4.135 -3.255 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.131 -5.307 -2.671 1.00 0.00 N ATOM 0 H HIS A 15 -7.052 -1.321 -0.498 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.382 -1.146 -2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.730 -3.096 -1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.685 -3.207 -0.067 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.625 -5.776 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.161 -3.991 -4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.591 -6.202 -2.840 1.00 0.00 H new ATOM 279 N SER A 16 -10.000 -1.389 0.973 1.00 0.00 N ATOM 280 CA SER A 16 -11.038 -1.081 1.997 1.00 0.00 C ATOM 281 C SER A 16 -11.377 0.405 1.960 1.00 0.00 C ATOM 282 O SER A 16 -12.398 0.837 2.453 1.00 0.00 O ATOM 283 CB SER A 16 -10.400 -1.454 3.332 1.00 0.00 C ATOM 284 OG SER A 16 -9.536 -0.402 3.744 1.00 0.00 O ATOM 0 H SER A 16 -9.166 -1.855 1.330 1.00 0.00 H new ATOM 0 HA SER A 16 -11.967 -1.626 1.827 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.171 -1.623 4.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.840 -2.384 3.235 1.00 0.00 H new ATOM 0 HG SER A 16 -8.967 -0.133 2.993 1.00 0.00 H new ATOM 290 N ALA A 17 -10.529 1.189 1.373 1.00 0.00 N ATOM 291 CA ALA A 17 -10.800 2.648 1.293 1.00 0.00 C ATOM 292 C ALA A 17 -11.545 2.963 -0.007 1.00 0.00 C ATOM 293 O ALA A 17 -12.090 4.035 -0.179 1.00 0.00 O ATOM 294 CB ALA A 17 -9.422 3.309 1.306 1.00 0.00 C ATOM 0 H ALA A 17 -9.656 0.885 0.943 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.423 3.006 2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.537 4.391 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.901 3.047 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.843 2.961 0.451 1.00 0.00 H new ATOM 300 N LYS A 18 -11.573 2.034 -0.926 1.00 0.00 N ATOM 301 CA LYS A 18 -12.283 2.281 -2.213 1.00 0.00 C ATOM 302 C LYS A 18 -13.766 1.949 -2.073 1.00 0.00 C ATOM 303 O LYS A 18 -14.593 2.404 -2.841 1.00 0.00 O ATOM 304 CB LYS A 18 -11.610 1.356 -3.230 1.00 0.00 C ATOM 305 CG LYS A 18 -10.366 2.042 -3.794 1.00 0.00 C ATOM 306 CD LYS A 18 -10.785 3.086 -4.831 1.00 0.00 C ATOM 307 CE LYS A 18 -10.348 2.627 -6.225 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.156 3.458 -6.547 1.00 0.00 N ATOM 0 H LYS A 18 -11.135 1.117 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.224 3.325 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.336 0.414 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.304 1.117 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.804 2.518 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.706 1.304 -4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.866 3.226 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.333 4.049 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.103 1.565 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.142 2.776 -6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.798 3.201 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.422 4.464 -6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.414 3.291 -5.838 1.00 0.00 H new ATOM 322 N LYS A 19 -14.109 1.164 -1.097 1.00 0.00 N ATOM 323 CA LYS A 19 -15.545 0.804 -0.904 1.00 0.00 C ATOM 324 C LYS A 19 -15.844 0.538 0.576 1.00 0.00 C ATOM 325 O LYS A 19 -16.819 -0.103 0.914 1.00 0.00 O ATOM 326 CB LYS A 19 -15.755 -0.460 -1.737 1.00 0.00 C ATOM 327 CG LYS A 19 -17.165 -0.446 -2.335 1.00 0.00 C ATOM 328 CD LYS A 19 -17.252 -1.463 -3.475 1.00 0.00 C ATOM 329 CE LYS A 19 -17.879 -2.759 -2.957 1.00 0.00 C ATOM 330 NZ LYS A 19 -19.270 -2.748 -3.490 1.00 0.00 N ATOM 0 H LYS A 19 -13.463 0.754 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.212 1.609 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.011 -0.513 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.620 -1.345 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.899 -0.684 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.404 0.551 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.850 -1.059 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.258 -1.662 -3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.328 -3.632 -3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.873 -2.794 -1.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.768 -3.606 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.771 -1.909 -3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.243 -2.721 -4.529 1.00 0.00 H new ATOM 344 N PHE A 20 -15.018 1.029 1.461 1.00 0.00 N ATOM 345 CA PHE A 20 -15.266 0.806 2.917 1.00 0.00 C ATOM 346 C PHE A 20 -14.801 2.016 3.736 1.00 0.00 C ATOM 347 O PHE A 20 -15.279 2.249 4.828 1.00 0.00 O ATOM 348 CB PHE A 20 -14.450 -0.434 3.282 1.00 0.00 C ATOM 349 CG PHE A 20 -15.376 -1.498 3.819 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.272 -2.142 2.959 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.339 -1.836 5.177 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.137 -3.122 3.459 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.203 -2.817 5.677 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.102 -3.462 4.817 1.00 0.00 C ATOM 0 H PHE A 20 -14.184 1.574 1.241 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.326 0.671 3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.919 -0.806 2.405 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.696 -0.181 4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.296 -1.883 1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.644 -1.340 5.838 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.832 -3.617 2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.177 -3.077 6.725 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.767 -4.221 5.201 1.00 0.00 H new