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= -0.229 X(o=-0.23,f=-0.041) 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 194 N GLY A 11 -1.836 -1.847 -0.459 1.00 0.00 N ATOM 195 CA GLY A 11 -3.022 -2.088 -1.330 1.00 0.00 C ATOM 196 C GLY A 11 -4.255 -2.352 -0.464 1.00 0.00 C ATOM 197 O GLY A 11 -5.262 -1.683 -0.583 1.00 0.00 O ATOM 0 HA2 GLY A 11 -3.195 -1.224 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.837 -2.940 -1.985 1.00 0.00 H new ATOM 201 N LYS A 12 -4.190 -3.327 0.401 1.00 0.00 N ATOM 202 CA LYS A 12 -5.367 -3.636 1.265 1.00 0.00 C ATOM 203 C LYS A 12 -5.936 -2.353 1.877 1.00 0.00 C ATOM 204 O LYS A 12 -7.125 -2.109 1.831 1.00 0.00 O ATOM 205 CB LYS A 12 -4.835 -4.561 2.357 1.00 0.00 C ATOM 206 CG LYS A 12 -5.861 -5.664 2.630 1.00 0.00 C ATOM 207 CD LYS A 12 -5.693 -6.181 4.059 1.00 0.00 C ATOM 208 CE LYS A 12 -6.942 -5.837 4.874 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.678 -4.481 5.429 1.00 0.00 N ATOM 0 H LYS A 12 -3.375 -3.923 0.547 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.175 -4.100 0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.886 -4.999 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.642 -3.994 3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.871 -5.278 2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.730 -6.480 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.536 -7.260 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.811 -5.734 4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.835 -5.841 4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.107 -6.564 5.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.491 -4.176 6.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.826 -4.510 6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.532 -3.809 4.649 1.00 0.00 H new ATOM 223 N PHE A 13 -5.100 -1.528 2.448 1.00 0.00 N ATOM 224 CA PHE A 13 -5.609 -0.265 3.056 1.00 0.00 C ATOM 225 C PHE A 13 -6.246 0.605 1.975 1.00 0.00 C ATOM 226 O PHE A 13 -7.312 1.160 2.154 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.426 3.641 1.00 0.00 C ATOM 228 CG PHE A 13 -4.750 1.089 4.945 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.969 1.770 5.059 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.882 1.022 6.041 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.319 2.383 6.267 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.232 1.636 7.250 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.450 2.317 7.362 1.00 0.00 C ATOM 0 H PHE A 13 -4.093 -1.672 2.520 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.367 -0.447 3.818 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.581 -0.301 3.804 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.994 1.167 2.939 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.639 1.822 4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.942 0.497 5.954 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.259 2.907 6.354 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.562 1.584 8.096 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.719 2.792 8.294 1.00 0.00 H new ATOM 243 N LEU A 14 -5.599 0.722 0.850 1.00 0.00 N ATOM 244 CA LEU A 14 -6.160 1.550 -0.254 1.00 0.00 C ATOM 245 C LEU A 14 -7.419 0.882 -0.814 1.00 0.00 C ATOM 246 O LEU A 14 -8.326 1.538 -1.286 1.00 0.00 O ATOM 247 CB LEU A 14 -5.057 1.592 -1.313 1.00 0.00 C ATOM 248 CG LEU A 14 -4.308 2.924 -1.228 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.241 4.066 -1.633 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.823 3.147 0.205 1.00 0.00 C ATOM 0 H LEU A 14 -4.703 0.279 0.646 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.445 2.549 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.364 0.764 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.489 1.470 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.452 2.900 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.705 5.013 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.585 3.910 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.099 4.090 -0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.290 4.096 0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.679 3.169 0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.154 2.336 0.493 1.00 0.00 H new ATOM 262 N HIS A 15 -7.479 -0.421 -0.759 1.00 0.00 N ATOM 263 CA HIS A 15 -8.671 -1.139 -1.279 1.00 0.00 C ATOM 264 C HIS A 15 -9.854 -0.948 -0.338 1.00 0.00 C ATOM 265 O HIS A 15 -10.928 -0.537 -0.734 1.00 0.00 O ATOM 266 CB HIS A 15 -8.242 -2.604 -1.311 1.00 0.00 C ATOM 267 CG HIS A 15 -9.016 -3.337 -2.365 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.464 -4.631 -2.177 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.423 -2.977 -3.624 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.112 -5.004 -3.295 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.117 -4.032 -4.212 1.00 0.00 N ATOM 0 H HIS A 15 -6.748 -1.019 -0.374 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.988 -0.777 -2.257 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.174 -2.675 -1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.411 -3.063 -0.337 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.234 -2.021 -4.089 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.572 -5.971 -3.435 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.538 -4.057 -5.141 1.00 0.00 H new ATOM 279 N SER A 16 -9.654 -1.247 0.904 1.00 0.00 N ATOM 280 CA SER A 16 -10.751 -1.097 1.903 1.00 0.00 C ATOM 281 C SER A 16 -11.354 0.303 1.826 1.00 0.00 C ATOM 282 O SER A 16 -12.535 0.499 2.035 1.00 0.00 O ATOM 283 CB SER A 16 -10.086 -1.322 3.259 1.00 0.00 C ATOM 284 OG SER A 16 -10.878 -0.723 4.276 1.00 0.00 O ATOM 0 H SER A 16 -8.772 -1.593 1.281 1.00 0.00 H new ATOM 0 HA SER A 16 -11.566 -1.800 1.727 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.975 -2.389 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.084 -0.892 3.262 1.00 0.00 H new ATOM 0 HG SER A 16 -10.454 -0.867 5.148 1.00 0.00 H new ATOM 290 N ALA A 17 -10.549 1.271 1.524 1.00 0.00 N ATOM 291 CA ALA A 17 -11.060 2.670 1.428 1.00 0.00 C ATOM 292 C ALA A 17 -11.878 2.845 0.146 1.00 0.00 C ATOM 293 O ALA A 17 -12.851 3.574 0.114 1.00 0.00 O ATOM 294 CB ALA A 17 -9.810 3.548 1.391 1.00 0.00 C ATOM 0 H ALA A 17 -9.552 1.161 1.337 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.714 2.929 2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.103 4.595 1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.230 3.394 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.204 3.282 0.525 1.00 0.00 H new ATOM 300 N LYS A 18 -11.492 2.185 -0.911 1.00 0.00 N ATOM 301 CA LYS A 18 -12.248 2.317 -2.191 1.00 0.00 C ATOM 302 C LYS A 18 -13.565 1.543 -2.110 1.00 0.00 C ATOM 303 O LYS A 18 -14.405 1.632 -2.983 1.00 0.00 O ATOM 304 CB LYS A 18 -11.331 1.717 -3.255 1.00 0.00 C ATOM 305 CG LYS A 18 -11.579 2.414 -4.594 1.00 0.00 C ATOM 306 CD LYS A 18 -11.017 1.556 -5.727 1.00 0.00 C ATOM 307 CE LYS A 18 -10.494 2.462 -6.843 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.127 1.944 -8.087 1.00 0.00 N ATOM 0 H LYS A 18 -10.687 1.560 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.506 3.352 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.288 1.834 -2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.517 0.647 -3.350 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.647 2.574 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.106 3.396 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.214 0.922 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.791 0.894 -6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.765 3.503 -6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.407 2.422 -6.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.816 2.515 -8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.846 0.953 -8.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.162 2.001 -8.000 1.00 0.00 H new ATOM 322 N LYS A 19 -13.752 0.792 -1.064 1.00 0.00 N ATOM 323 CA LYS A 19 -15.018 0.016 -0.916 1.00 0.00 C ATOM 324 C LYS A 19 -15.705 0.380 0.403 1.00 0.00 C ATOM 325 O LYS A 19 -16.899 0.210 0.561 1.00 0.00 O ATOM 326 CB LYS A 19 -14.589 -1.451 -0.912 1.00 0.00 C ATOM 327 CG LYS A 19 -15.760 -2.325 -0.458 1.00 0.00 C ATOM 328 CD LYS A 19 -16.990 -2.024 -1.317 1.00 0.00 C ATOM 329 CE LYS A 19 -16.755 -2.535 -2.740 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.026 -3.214 -3.120 1.00 0.00 N ATOM 0 H LYS A 19 -13.083 0.680 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.729 0.227 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.265 -1.749 -1.909 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.738 -1.590 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.494 -3.379 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.982 -2.135 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.872 -2.501 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.183 -0.951 -1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.526 -1.715 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.912 -3.225 -2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.943 -3.592 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.214 -3.994 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.809 -2.531 -3.082 1.00 0.00 H new ATOM 344 N PHE A 20 -14.962 0.884 1.350 1.00 0.00 N ATOM 345 CA PHE A 20 -15.570 1.265 2.656 1.00 0.00 C ATOM 346 C PHE A 20 -14.969 2.584 3.146 1.00 0.00 C ATOM 347 O PHE A 20 -15.311 3.072 4.204 1.00 0.00 O ATOM 348 CB PHE A 20 -15.210 0.126 3.610 1.00 0.00 C ATOM 349 CG PHE A 20 -16.373 -0.149 4.534 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.533 0.605 5.703 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.291 -1.159 4.223 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.610 0.348 6.560 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.369 -1.414 5.079 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.527 -0.661 6.249 1.00 0.00 C ATOM 0 H PHE A 20 -13.958 1.049 1.275 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.648 1.409 2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.963 -0.772 3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.326 0.390 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.826 1.385 5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.168 -1.742 3.322 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.733 0.929 7.462 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.079 -2.191 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.357 -0.859 6.911 1.00 0.00 H new