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= -2.68! C(o=-2.7!,f=-2.9!) 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 0.984 0.914 1.942 1.00 0.00 N ATOM 200 CA GLY A 11 1.853 1.495 3.002 1.00 0.00 C ATOM 201 C GLY A 11 3.090 0.620 3.165 1.00 0.00 C ATOM 202 O GLY A 11 4.205 1.096 3.231 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.143 2.511 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.308 1.556 3.944 1.00 0.00 H new ATOM 206 N LYS A 12 2.890 -0.658 3.219 1.00 0.00 N ATOM 207 CA LYS A 12 4.040 -1.599 3.367 1.00 0.00 C ATOM 208 C LYS A 12 4.687 -1.859 2.002 1.00 0.00 C ATOM 209 O LYS A 12 5.675 -2.559 1.894 1.00 0.00 O ATOM 210 CB LYS A 12 3.433 -2.887 3.932 1.00 0.00 C ATOM 211 CG LYS A 12 4.552 -3.869 4.286 1.00 0.00 C ATOM 212 CD LYS A 12 4.231 -5.246 3.698 1.00 0.00 C ATOM 213 CE LYS A 12 4.126 -5.140 2.173 1.00 0.00 C ATOM 214 NZ LYS A 12 5.414 -5.686 1.656 1.00 0.00 N ATOM 0 H LYS A 12 1.974 -1.103 3.167 1.00 0.00 H new ATOM 0 HA LYS A 12 4.819 -1.201 4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.838 -2.663 4.818 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.760 -3.335 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.503 -3.508 3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.658 -3.940 5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.008 -5.960 3.971 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.295 -5.621 4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.277 -5.710 1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.981 -4.106 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.416 -5.646 0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.204 -5.120 2.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.521 -6.673 1.965 1.00 0.00 H new ATOM 228 N PHE A 13 4.140 -1.291 0.962 1.00 0.00 N ATOM 229 CA PHE A 13 4.719 -1.490 -0.400 1.00 0.00 C ATOM 230 C PHE A 13 5.883 -0.530 -0.612 1.00 0.00 C ATOM 231 O PHE A 13 6.826 -0.815 -1.324 1.00 0.00 O ATOM 232 CB PHE A 13 3.588 -1.147 -1.370 1.00 0.00 C ATOM 233 CG PHE A 13 3.016 -2.401 -1.983 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.521 -3.420 -1.164 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.975 -2.537 -3.374 1.00 0.00 C ATOM 236 CE1 PHE A 13 1.984 -4.580 -1.738 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.439 -3.695 -3.950 1.00 0.00 C ATOM 238 CZ PHE A 13 1.945 -4.717 -3.131 1.00 0.00 C ATOM 0 H PHE A 13 3.313 -0.695 0.996 1.00 0.00 H new ATOM 0 HA PHE A 13 5.092 -2.504 -0.542 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.804 -0.602 -0.845 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.962 -0.490 -2.155 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.552 -3.313 -0.090 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.357 -1.748 -4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.600 -5.368 -1.107 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.407 -3.800 -5.024 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.533 -5.612 -3.574 1.00 0.00 H new ATOM 248 N LEU A 14 5.811 0.614 -0.004 1.00 0.00 N ATOM 249 CA LEU A 14 6.899 1.617 -0.172 1.00 0.00 C ATOM 250 C LEU A 14 8.108 1.249 0.677 1.00 0.00 C ATOM 251 O LEU A 14 9.143 1.881 0.605 1.00 0.00 O ATOM 252 CB LEU A 14 6.292 2.949 0.270 1.00 0.00 C ATOM 253 CG LEU A 14 6.290 3.924 -0.912 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.775 3.212 -2.166 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.381 5.112 -0.591 1.00 0.00 C ATOM 0 H LEU A 14 5.045 0.902 0.605 1.00 0.00 H new ATOM 0 HA LEU A 14 7.256 1.664 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.275 2.796 0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.865 3.365 1.098 1.00 0.00 H new ATOM 0 HG LEU A 14 7.305 4.279 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.775 3.908 -3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.423 2.366 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.760 2.855 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.379 5.806 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.366 4.756 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.749 5.622 0.300 1.00 0.00 H new ATOM 267 N HIS A 15 8.004 0.216 1.460 1.00 0.00 N ATOM 268 CA HIS A 15 9.175 -0.195 2.277 1.00 0.00 C ATOM 269 C HIS A 15 10.274 -0.658 1.330 1.00 0.00 C ATOM 270 O HIS A 15 11.453 -0.545 1.604 1.00 0.00 O ATOM 271 CB HIS A 15 8.678 -1.344 3.155 1.00 0.00 C ATOM 272 CG HIS A 15 7.718 -0.809 4.183 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.491 0.548 4.345 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.926 -1.437 5.110 1.00 0.00 C ATOM 275 CE1 HIS A 15 6.593 0.694 5.337 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.214 -0.485 5.839 1.00 0.00 N ATOM 0 H HIS A 15 7.167 -0.357 1.570 1.00 0.00 H new ATOM 0 HA HIS A 15 9.579 0.608 2.893 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.187 -2.099 2.541 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.520 -1.831 3.647 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.863 -2.506 5.253 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.224 1.648 5.685 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.548 -0.652 6.593 1.00 0.00 H new ATOM 284 N SER A 16 9.875 -1.160 0.200 1.00 0.00 N ATOM 285 CA SER A 16 10.863 -1.628 -0.811 1.00 0.00 C ATOM 286 C SER A 16 11.417 -0.435 -1.583 1.00 0.00 C ATOM 287 O SER A 16 12.549 -0.436 -2.027 1.00 0.00 O ATOM 288 CB SER A 16 10.073 -2.549 -1.738 1.00 0.00 C ATOM 289 OG SER A 16 10.963 -3.171 -2.653 1.00 0.00 O ATOM 0 H SER A 16 8.898 -1.268 -0.071 1.00 0.00 H new ATOM 0 HA SER A 16 11.713 -2.141 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.546 -3.304 -1.156 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.318 -1.979 -2.279 1.00 0.00 H new ATOM 0 HG SER A 16 10.459 -3.764 -3.248 1.00 0.00 H new ATOM 295 N ALA A 17 10.628 0.584 -1.737 1.00 0.00 N ATOM 296 CA ALA A 17 11.104 1.791 -2.472 1.00 0.00 C ATOM 297 C ALA A 17 12.092 2.577 -1.612 1.00 0.00 C ATOM 298 O ALA A 17 12.611 3.592 -2.025 1.00 0.00 O ATOM 299 CB ALA A 17 9.847 2.618 -2.741 1.00 0.00 C ATOM 0 H ALA A 17 9.672 0.638 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 17 11.623 1.533 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.117 3.526 -3.281 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.149 2.034 -3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.378 2.885 -1.794 1.00 0.00 H new ATOM 305 N LYS A 18 12.363 2.113 -0.419 1.00 0.00 N ATOM 306 CA LYS A 18 13.328 2.834 0.458 1.00 0.00 C ATOM 307 C LYS A 18 14.757 2.491 0.041 1.00 0.00 C ATOM 308 O LYS A 18 15.700 3.190 0.353 1.00 0.00 O ATOM 309 CB LYS A 18 13.043 2.321 1.866 1.00 0.00 C ATOM 310 CG LYS A 18 13.814 3.165 2.880 1.00 0.00 C ATOM 311 CD LYS A 18 13.107 3.106 4.234 1.00 0.00 C ATOM 312 CE LYS A 18 13.788 2.063 5.121 1.00 0.00 C ATOM 313 NZ LYS A 18 13.564 2.541 6.513 1.00 0.00 N ATOM 0 H LYS A 18 11.958 1.268 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 18 13.223 3.917 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.974 2.370 2.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.336 1.274 1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.835 2.796 2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.878 4.197 2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.138 4.084 4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.056 2.851 4.097 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.358 1.073 4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.852 1.986 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.003 1.877 7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.990 3.483 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.543 2.598 6.700 1.00 0.00 H new ATOM 327 N LYS A 19 14.907 1.416 -0.671 1.00 0.00 N ATOM 328 CA LYS A 19 16.257 0.992 -1.139 1.00 0.00 C ATOM 329 C LYS A 19 16.609 1.700 -2.443 1.00 0.00 C ATOM 330 O LYS A 19 17.661 1.496 -3.015 1.00 0.00 O ATOM 331 CB LYS A 19 16.113 -0.500 -1.382 1.00 0.00 C ATOM 332 CG LYS A 19 17.277 -0.992 -2.239 1.00 0.00 C ATOM 333 CD LYS A 19 17.568 -2.458 -1.916 1.00 0.00 C ATOM 334 CE LYS A 19 16.365 -3.318 -2.315 1.00 0.00 C ATOM 335 NZ LYS A 19 16.655 -4.669 -1.758 1.00 0.00 N ATOM 0 H LYS A 19 14.144 0.802 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 19 17.043 1.231 -0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.096 -1.034 -0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.167 -0.708 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 19 17.035 -0.883 -3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 18.162 -0.385 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.458 -2.789 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.774 -2.573 -0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.438 -2.914 -1.908 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.248 -3.354 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.874 -5.315 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.539 -5.032 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.755 -4.604 -0.725 1.00 0.00 H new ATOM 349 N PHE A 20 15.730 2.522 -2.918 1.00 0.00 N ATOM 350 CA PHE A 20 15.980 3.245 -4.179 1.00 0.00 C ATOM 351 C PHE A 20 17.421 3.771 -4.219 1.00 0.00 C ATOM 352 O PHE A 20 18.042 3.811 -5.263 1.00 0.00 O ATOM 353 CB PHE A 20 14.991 4.391 -4.095 1.00 0.00 C ATOM 354 CG PHE A 20 15.451 5.332 -3.011 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.074 5.117 -1.679 1.00 0.00 C ATOM 356 CD2 PHE A 20 16.257 6.419 -3.344 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.506 5.999 -0.681 1.00 0.00 C ATOM 358 CE2 PHE A 20 16.693 7.301 -2.349 1.00 0.00 C ATOM 359 CZ PHE A 20 16.315 7.093 -1.016 1.00 0.00 C ATOM 0 H PHE A 20 14.833 2.726 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 20 15.862 2.631 -5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.931 4.912 -5.050 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.992 4.015 -3.874 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.451 4.273 -1.422 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.546 6.581 -4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.216 5.836 0.346 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.320 8.141 -2.608 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.647 7.775 -0.247 1.00 0.00 H new