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= -0.573 X(o=-0.57,f=-0.76) 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 1.776 0.948 2.829 1.00 0.00 N ATOM 200 CA GLY A 11 3.007 1.401 3.536 1.00 0.00 C ATOM 201 C GLY A 11 4.117 0.383 3.316 1.00 0.00 C ATOM 202 O GLY A 11 5.246 0.722 3.023 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.315 2.378 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.807 1.514 4.602 1.00 0.00 H new ATOM 206 N LYS A 12 3.793 -0.863 3.449 1.00 0.00 N ATOM 207 CA LYS A 12 4.814 -1.931 3.244 1.00 0.00 C ATOM 208 C LYS A 12 5.126 -2.061 1.756 1.00 0.00 C ATOM 209 O LYS A 12 6.142 -2.595 1.361 1.00 0.00 O ATOM 210 CB LYS A 12 4.168 -3.210 3.775 1.00 0.00 C ATOM 211 CG LYS A 12 5.248 -4.275 3.984 1.00 0.00 C ATOM 212 CD LYS A 12 5.988 -4.000 5.295 1.00 0.00 C ATOM 213 CE LYS A 12 7.258 -4.854 5.356 1.00 0.00 C ATOM 214 NZ LYS A 12 6.841 -6.112 6.036 1.00 0.00 N ATOM 0 H LYS A 12 2.861 -1.197 3.692 1.00 0.00 H new ATOM 0 HA LYS A 12 5.753 -1.716 3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.654 -3.008 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.417 -3.571 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.796 -5.267 4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.949 -4.266 3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.245 -2.943 5.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.343 -4.228 6.143 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.648 -5.055 4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.048 -4.348 5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.658 -6.751 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.481 -5.890 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.093 -6.575 5.481 1.00 0.00 H new ATOM 228 N PHE A 13 4.251 -1.562 0.937 1.00 0.00 N ATOM 229 CA PHE A 13 4.470 -1.628 -0.535 1.00 0.00 C ATOM 230 C PHE A 13 5.551 -0.639 -0.937 1.00 0.00 C ATOM 231 O PHE A 13 6.539 -0.984 -1.558 1.00 0.00 O ATOM 232 CB PHE A 13 3.131 -1.223 -1.149 1.00 0.00 C ATOM 233 CG PHE A 13 3.018 -1.790 -2.543 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.046 -3.175 -2.736 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.887 -0.932 -3.643 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.940 -3.705 -4.028 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.781 -1.461 -4.935 1.00 0.00 C ATOM 238 CZ PHE A 13 2.809 -2.847 -5.127 1.00 0.00 C ATOM 0 H PHE A 13 3.385 -1.106 1.223 1.00 0.00 H new ATOM 0 HA PHE A 13 4.791 -2.616 -0.866 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.311 -1.588 -0.530 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.048 -0.137 -1.180 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.149 -3.836 -1.888 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.868 0.138 -3.494 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.959 -4.775 -4.177 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.678 -0.800 -5.783 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.730 -3.255 -6.124 1.00 0.00 H new ATOM 248 N LEU A 14 5.360 0.587 -0.581 1.00 0.00 N ATOM 249 CA LEU A 14 6.357 1.636 -0.926 1.00 0.00 C ATOM 250 C LEU A 14 7.592 1.493 -0.043 1.00 0.00 C ATOM 251 O LEU A 14 8.625 2.081 -0.296 1.00 0.00 O ATOM 252 CB LEU A 14 5.646 2.961 -0.652 1.00 0.00 C ATOM 253 CG LEU A 14 4.896 3.406 -1.907 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.870 3.474 -3.082 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.785 2.401 -2.223 1.00 0.00 C ATOM 0 H LEU A 14 4.549 0.919 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 14 6.697 1.565 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.950 2.847 0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.371 3.721 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 14 4.457 4.390 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.337 3.791 -3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.661 4.189 -2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.308 2.490 -3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.251 2.719 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.222 1.417 -2.392 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.091 2.351 -1.384 1.00 0.00 H new ATOM 267 N HIS A 15 7.492 0.709 0.990 1.00 0.00 N ATOM 268 CA HIS A 15 8.657 0.518 1.895 1.00 0.00 C ATOM 269 C HIS A 15 9.806 -0.131 1.130 1.00 0.00 C ATOM 270 O HIS A 15 10.951 -0.070 1.531 1.00 0.00 O ATOM 271 CB HIS A 15 8.152 -0.405 3.003 1.00 0.00 C ATOM 272 CG HIS A 15 8.020 0.374 4.283 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.862 1.431 4.595 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.148 0.265 5.337 1.00 0.00 C ATOM 275 CE1 HIS A 15 8.481 1.911 5.793 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.440 1.236 6.290 1.00 0.00 N ATOM 0 H HIS A 15 6.652 0.191 1.248 1.00 0.00 H new ATOM 0 HA HIS A 15 9.033 1.459 2.297 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.189 -0.833 2.724 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.842 -1.237 3.141 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.355 -0.464 5.415 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.959 2.741 6.292 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.963 1.398 7.177 1.00 0.00 H new ATOM 284 N SER A 16 9.505 -0.744 0.025 1.00 0.00 N ATOM 285 CA SER A 16 10.577 -1.391 -0.781 1.00 0.00 C ATOM 286 C SER A 16 11.335 -0.326 -1.566 1.00 0.00 C ATOM 287 O SER A 16 12.508 -0.458 -1.856 1.00 0.00 O ATOM 288 CB SER A 16 9.849 -2.345 -1.723 1.00 0.00 C ATOM 289 OG SER A 16 10.789 -2.935 -2.612 1.00 0.00 O ATOM 0 H SER A 16 8.563 -0.827 -0.358 1.00 0.00 H new ATOM 0 HA SER A 16 11.305 -1.919 -0.166 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.337 -3.119 -1.151 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.086 -1.807 -2.286 1.00 0.00 H new ATOM 0 HG SER A 16 10.325 -3.550 -3.218 1.00 0.00 H new ATOM 295 N ALA A 17 10.663 0.733 -1.897 1.00 0.00 N ATOM 296 CA ALA A 17 11.320 1.836 -2.654 1.00 0.00 C ATOM 297 C ALA A 17 12.301 2.576 -1.747 1.00 0.00 C ATOM 298 O ALA A 17 13.133 3.338 -2.200 1.00 0.00 O ATOM 299 CB ALA A 17 10.179 2.759 -3.084 1.00 0.00 C ATOM 0 H ALA A 17 9.679 0.887 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 17 11.888 1.473 -3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.584 3.599 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.479 2.205 -3.709 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.660 3.132 -2.201 1.00 0.00 H new ATOM 305 N LYS A 18 12.214 2.350 -0.471 1.00 0.00 N ATOM 306 CA LYS A 18 13.147 3.032 0.468 1.00 0.00 C ATOM 307 C LYS A 18 14.512 2.343 0.429 1.00 0.00 C ATOM 308 O LYS A 18 15.506 2.869 0.889 1.00 0.00 O ATOM 309 CB LYS A 18 12.503 2.888 1.845 1.00 0.00 C ATOM 310 CG LYS A 18 12.425 4.260 2.519 1.00 0.00 C ATOM 311 CD LYS A 18 11.020 4.834 2.340 1.00 0.00 C ATOM 312 CE LYS A 18 10.779 5.936 3.373 1.00 0.00 C ATOM 313 NZ LYS A 18 9.504 6.580 2.951 1.00 0.00 N ATOM 0 H LYS A 18 11.538 1.723 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 18 13.310 4.079 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.505 2.461 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.085 2.202 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.661 4.170 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.163 4.934 2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.906 5.235 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.277 4.045 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.700 5.525 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.600 6.653 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.268 7.349 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.612 6.968 1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.740 5.874 2.955 1.00 0.00 H new ATOM 327 N LYS A 19 14.558 1.170 -0.131 1.00 0.00 N ATOM 328 CA LYS A 19 15.844 0.421 -0.226 1.00 0.00 C ATOM 329 C LYS A 19 16.612 0.857 -1.480 1.00 0.00 C ATOM 330 O LYS A 19 17.737 0.458 -1.707 1.00 0.00 O ATOM 331 CB LYS A 19 15.419 -1.048 -0.326 1.00 0.00 C ATOM 332 CG LYS A 19 16.482 -1.855 -1.074 1.00 0.00 C ATOM 333 CD LYS A 19 16.138 -3.344 -0.999 1.00 0.00 C ATOM 334 CE LYS A 19 15.410 -3.766 -2.276 1.00 0.00 C ATOM 335 NZ LYS A 19 16.470 -4.351 -3.144 1.00 0.00 N ATOM 0 H LYS A 19 13.752 0.691 -0.532 1.00 0.00 H new ATOM 0 HA LYS A 19 16.505 0.599 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.274 -1.461 0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.463 -1.123 -0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.532 -1.534 -2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.464 -1.675 -0.637 1.00 0.00 H new ATOM 0 HD2 LYS A 19 17.047 -3.932 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.511 -3.540 -0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.627 -4.494 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.930 -2.914 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.049 -4.665 -4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.198 -3.633 -3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.904 -5.164 -2.662 1.00 0.00 H new ATOM 349 N PHE A 20 16.002 1.667 -2.293 1.00 0.00 N ATOM 350 CA PHE A 20 16.655 2.142 -3.540 1.00 0.00 C ATOM 351 C PHE A 20 18.046 2.726 -3.272 1.00 0.00 C ATOM 352 O PHE A 20 18.591 2.578 -2.195 1.00 0.00 O ATOM 353 CB PHE A 20 15.703 3.217 -4.055 1.00 0.00 C ATOM 354 CG PHE A 20 15.454 4.281 -2.998 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.112 4.253 -1.752 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.549 5.310 -3.280 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.855 5.252 -0.805 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.296 6.307 -2.330 1.00 0.00 C ATOM 359 CZ PHE A 20 14.949 6.278 -1.094 1.00 0.00 C ATOM 0 H PHE A 20 15.060 2.027 -2.143 1.00 0.00 H new ATOM 0 HA PHE A 20 16.819 1.334 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 20 16.121 3.679 -4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.757 2.760 -4.345 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.813 3.463 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.044 5.335 -4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.357 5.230 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.596 7.099 -2.552 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.754 7.048 -0.362 1.00 0.00 H new