USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 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+ 148:sc= -0.516 (180deg=-2.17!) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.23 F(o=-2.7!,f=-1.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 199 N GLY A 11 1.869 1.746 1.716 1.00 0.00 N ATOM 200 CA GLY A 11 2.741 1.884 2.919 1.00 0.00 C ATOM 201 C GLY A 11 3.702 0.704 2.966 1.00 0.00 C ATOM 202 O GLY A 11 4.882 0.835 2.707 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.296 2.821 2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.134 1.913 3.824 1.00 0.00 H new ATOM 206 N LYS A 12 3.198 -0.449 3.268 1.00 0.00 N ATOM 207 CA LYS A 12 4.069 -1.659 3.305 1.00 0.00 C ATOM 208 C LYS A 12 4.688 -1.873 1.921 1.00 0.00 C ATOM 209 O LYS A 12 5.646 -2.600 1.753 1.00 0.00 O ATOM 210 CB LYS A 12 3.137 -2.812 3.674 1.00 0.00 C ATOM 211 CG LYS A 12 3.924 -4.123 3.705 1.00 0.00 C ATOM 212 CD LYS A 12 3.058 -5.253 3.141 1.00 0.00 C ATOM 213 CE LYS A 12 2.247 -5.894 4.271 1.00 0.00 C ATOM 214 NZ LYS A 12 1.166 -4.913 4.573 1.00 0.00 N ATOM 0 H LYS A 12 2.217 -0.614 3.493 1.00 0.00 H new ATOM 0 HA LYS A 12 4.889 -1.573 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.682 -2.627 4.647 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.325 -2.881 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.838 -4.024 3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.223 -4.356 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.388 -4.863 2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.688 -6.003 2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.834 -6.855 3.965 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.868 -6.079 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.313 -5.421 4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.481 -4.272 5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.949 -4.361 3.718 1.00 0.00 H new ATOM 228 N PHE A 13 4.138 -1.223 0.937 1.00 0.00 N ATOM 229 CA PHE A 13 4.660 -1.338 -0.452 1.00 0.00 C ATOM 230 C PHE A 13 5.928 -0.506 -0.598 1.00 0.00 C ATOM 231 O PHE A 13 6.898 -0.911 -1.207 1.00 0.00 O ATOM 232 CB PHE A 13 3.540 -0.748 -1.308 1.00 0.00 C ATOM 233 CG PHE A 13 3.458 -1.445 -2.642 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.533 -2.208 -3.100 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.298 -1.323 -3.421 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.457 -2.856 -4.337 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.221 -1.972 -4.661 1.00 0.00 C ATOM 238 CZ PHE A 13 3.301 -2.739 -5.119 1.00 0.00 C ATOM 0 H PHE A 13 3.333 -0.605 1.038 1.00 0.00 H new ATOM 0 HA PHE A 13 4.915 -2.360 -0.733 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.589 -0.843 -0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.716 0.317 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.425 -2.298 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.467 -0.731 -3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.290 -3.447 -4.689 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.329 -1.881 -5.264 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.242 -3.239 -6.074 1.00 0.00 H new ATOM 248 N LEU A 14 5.912 0.662 -0.038 1.00 0.00 N ATOM 249 CA LEU A 14 7.098 1.558 -0.123 1.00 0.00 C ATOM 250 C LEU A 14 8.262 0.968 0.670 1.00 0.00 C ATOM 251 O LEU A 14 9.381 1.435 0.589 1.00 0.00 O ATOM 252 CB LEU A 14 6.638 2.887 0.482 1.00 0.00 C ATOM 253 CG LEU A 14 7.034 4.040 -0.443 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.566 3.744 -1.870 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.375 5.332 0.046 1.00 0.00 C ATOM 0 H LEU A 14 5.121 1.043 0.482 1.00 0.00 H new ATOM 0 HA LEU A 14 7.451 1.685 -1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.557 2.878 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.089 3.025 1.465 1.00 0.00 H new ATOM 0 HG LEU A 14 8.118 4.152 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.850 4.568 -2.524 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.032 2.824 -2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.482 3.629 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.656 6.155 -0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.291 5.214 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.708 5.549 1.061 1.00 0.00 H new ATOM 267 N HIS A 15 8.012 -0.063 1.424 1.00 0.00 N ATOM 268 CA HIS A 15 9.116 -0.689 2.203 1.00 0.00 C ATOM 269 C HIS A 15 10.257 -1.035 1.255 1.00 0.00 C ATOM 270 O HIS A 15 11.418 -0.811 1.534 1.00 0.00 O ATOM 271 CB HIS A 15 8.516 -1.960 2.806 1.00 0.00 C ATOM 272 CG HIS A 15 8.098 -1.699 4.226 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.041 -1.003 4.759 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 8.811 -2.191 5.308 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 7.097 -1.060 6.149 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 8.182 -1.787 6.426 1.00 0.00 N flip ATOM 0 H HIS A 15 7.096 -0.498 1.535 1.00 0.00 H new ATOM 0 HA HIS A 15 9.512 -0.032 2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.657 -2.283 2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.246 -2.769 2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.709 -2.790 5.262 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.410 -0.612 6.852 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.496 -2.009 7.371 1.00 0.00 H new ATOM 284 N SER A 16 9.914 -1.569 0.126 1.00 0.00 N ATOM 285 CA SER A 16 10.941 -1.937 -0.886 1.00 0.00 C ATOM 286 C SER A 16 11.397 -0.691 -1.634 1.00 0.00 C ATOM 287 O SER A 16 12.515 -0.600 -2.104 1.00 0.00 O ATOM 288 CB SER A 16 10.224 -2.897 -1.832 1.00 0.00 C ATOM 289 OG SER A 16 11.183 -3.570 -2.637 1.00 0.00 O ATOM 0 H SER A 16 8.952 -1.771 -0.147 1.00 0.00 H new ATOM 0 HA SER A 16 11.829 -2.387 -0.442 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.641 -3.620 -1.261 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.524 -2.349 -2.463 1.00 0.00 H new ATOM 0 HG SER A 16 10.725 -4.188 -3.244 1.00 0.00 H new ATOM 295 N ALA A 17 10.532 0.269 -1.741 1.00 0.00 N ATOM 296 CA ALA A 17 10.890 1.529 -2.452 1.00 0.00 C ATOM 297 C ALA A 17 11.762 2.405 -1.555 1.00 0.00 C ATOM 298 O ALA A 17 12.290 3.414 -1.978 1.00 0.00 O ATOM 299 CB ALA A 17 9.556 2.217 -2.742 1.00 0.00 C ATOM 0 H ALA A 17 9.584 0.240 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 17 11.456 1.343 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.737 3.155 -3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.939 1.568 -3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.039 2.419 -1.804 1.00 0.00 H new ATOM 305 N LYS A 18 11.928 2.021 -0.319 1.00 0.00 N ATOM 306 CA LYS A 18 12.780 2.832 0.596 1.00 0.00 C ATOM 307 C LYS A 18 14.240 2.685 0.184 1.00 0.00 C ATOM 308 O LYS A 18 15.080 3.502 0.504 1.00 0.00 O ATOM 309 CB LYS A 18 12.546 2.254 1.990 1.00 0.00 C ATOM 310 CG LYS A 18 12.838 3.326 3.041 1.00 0.00 C ATOM 311 CD LYS A 18 13.288 2.657 4.340 1.00 0.00 C ATOM 312 CE LYS A 18 13.890 3.709 5.273 1.00 0.00 C ATOM 313 NZ LYS A 18 15.255 3.203 5.589 1.00 0.00 N ATOM 0 H LYS A 18 11.513 1.186 0.095 1.00 0.00 H new ATOM 0 HA LYS A 18 12.537 3.894 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.517 1.908 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.189 1.388 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.613 4.002 2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.947 3.928 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.441 2.169 4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.023 1.881 4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.932 4.686 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.292 3.824 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.734 3.871 6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.183 2.274 6.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.803 3.110 4.710 1.00 0.00 H new ATOM 327 N LYS A 19 14.533 1.648 -0.538 1.00 0.00 N ATOM 328 CA LYS A 19 15.929 1.424 -1.004 1.00 0.00 C ATOM 329 C LYS A 19 16.261 2.411 -2.125 1.00 0.00 C ATOM 330 O LYS A 19 17.389 2.515 -2.565 1.00 0.00 O ATOM 331 CB LYS A 19 15.937 -0.020 -1.520 1.00 0.00 C ATOM 332 CG LYS A 19 17.075 -0.210 -2.529 1.00 0.00 C ATOM 333 CD LYS A 19 18.420 -0.073 -1.816 1.00 0.00 C ATOM 334 CE LYS A 19 19.475 0.416 -2.808 1.00 0.00 C ATOM 335 NZ LYS A 19 20.016 -0.823 -3.434 1.00 0.00 N ATOM 0 H LYS A 19 13.862 0.937 -0.830 1.00 0.00 H new ATOM 0 HA LYS A 19 16.671 1.576 -0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.059 -0.712 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.981 -0.252 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.999 -1.191 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.997 0.531 -3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.334 0.628 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.719 -1.032 -1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.038 1.078 -3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.260 0.979 -2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.748 -0.570 -4.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.432 -1.430 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.247 -1.335 -3.912 1.00 0.00 H new ATOM 349 N PHE A 20 15.280 3.127 -2.591 1.00 0.00 N ATOM 350 CA PHE A 20 15.517 4.105 -3.689 1.00 0.00 C ATOM 351 C PHE A 20 15.034 5.499 -3.275 1.00 0.00 C ATOM 352 O PHE A 20 14.160 5.633 -2.441 1.00 0.00 O ATOM 353 CB PHE A 20 14.692 3.571 -4.858 1.00 0.00 C ATOM 354 CG PHE A 20 15.200 2.201 -5.241 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.255 2.076 -6.153 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.621 1.058 -4.679 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.728 0.807 -6.505 1.00 0.00 C ATOM 358 CE2 PHE A 20 15.094 -0.211 -5.031 1.00 0.00 C ATOM 359 CZ PHE A 20 16.148 -0.337 -5.943 1.00 0.00 C ATOM 0 H PHE A 20 14.317 3.078 -2.257 1.00 0.00 H new ATOM 0 HA PHE A 20 16.573 4.205 -3.941 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.639 3.517 -4.581 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.763 4.249 -5.708 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.703 2.959 -6.585 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.809 1.155 -3.974 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.540 0.710 -7.210 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.646 -1.093 -4.599 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.514 -1.316 -6.213 1.00 0.00 H new