USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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+ -134:sc= 0 (180deg=-0.0636) USER MOD Single : A 15 HIS : no HD1:sc= -0.319 K(o=-0.32,f=-0.99) USER MOD Single : A 16 SER OG : rot -95:sc= 0.706 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 -1.562 -2.486 0.040 1.00 0.00 N ATOM 195 CA GLY A 11 -2.624 -2.100 -0.932 1.00 0.00 C ATOM 196 C GLY A 11 -3.987 -2.183 -0.248 1.00 0.00 C ATOM 197 O GLY A 11 -4.783 -1.267 -0.316 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.448 -1.088 -1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.598 -2.761 -1.798 1.00 0.00 H new ATOM 201 N LYS A 12 -4.260 -3.274 0.416 1.00 0.00 N ATOM 202 CA LYS A 12 -5.571 -3.417 1.110 1.00 0.00 C ATOM 203 C LYS A 12 -5.935 -2.107 1.813 1.00 0.00 C ATOM 204 O LYS A 12 -7.074 -1.687 1.808 1.00 0.00 O ATOM 205 CB LYS A 12 -5.359 -4.541 2.128 1.00 0.00 C ATOM 206 CG LYS A 12 -6.494 -4.521 3.154 1.00 0.00 C ATOM 207 CD LYS A 12 -6.663 -5.916 3.761 1.00 0.00 C ATOM 208 CE LYS A 12 -5.359 -6.340 4.443 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.386 -5.672 5.775 1.00 0.00 N ATOM 0 H LYS A 12 -3.631 -4.072 0.507 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.386 -3.644 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.330 -5.505 1.620 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.399 -4.416 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.276 -3.796 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.422 -4.206 2.678 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.479 -5.913 4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.928 -6.632 2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.302 -7.424 4.546 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.491 -6.028 3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.462 -5.232 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.126 -4.941 5.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.589 -6.377 6.513 1.00 0.00 H new ATOM 223 N PHE A 13 -4.973 -1.451 2.408 1.00 0.00 N ATOM 224 CA PHE A 13 -5.267 -0.161 3.099 1.00 0.00 C ATOM 225 C PHE A 13 -5.987 0.781 2.133 1.00 0.00 C ATOM 226 O PHE A 13 -6.777 1.614 2.529 1.00 0.00 O ATOM 227 CB PHE A 13 -3.897 0.404 3.483 1.00 0.00 C ATOM 228 CG PHE A 13 -3.858 0.691 4.967 1.00 0.00 C ATOM 229 CD1 PHE A 13 -3.944 -0.361 5.886 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.731 2.010 5.423 1.00 0.00 C ATOM 231 CE1 PHE A 13 -3.903 -0.095 7.261 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.692 2.275 6.798 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.778 1.223 7.717 1.00 0.00 C ATOM 0 H PHE A 13 -3.999 -1.752 2.445 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.909 -0.286 3.971 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.114 -0.307 3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.700 1.317 2.922 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.042 -1.378 5.535 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.663 2.822 4.714 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.968 -0.907 7.970 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.596 3.292 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.748 1.428 8.777 1.00 0.00 H new ATOM 243 N LEU A 14 -5.722 0.642 0.864 1.00 0.00 N ATOM 244 CA LEU A 14 -6.391 1.514 -0.145 1.00 0.00 C ATOM 245 C LEU A 14 -7.642 0.814 -0.678 1.00 0.00 C ATOM 246 O LEU A 14 -8.715 1.383 -0.720 1.00 0.00 O ATOM 247 CB LEU A 14 -5.359 1.698 -1.258 1.00 0.00 C ATOM 248 CG LEU A 14 -5.885 2.703 -2.286 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.261 4.075 -2.022 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.509 2.238 -3.695 1.00 0.00 C ATOM 0 H LEU A 14 -5.069 -0.040 0.480 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.708 2.471 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.417 2.051 -0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.155 0.742 -1.740 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.970 2.772 -2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.635 4.792 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.527 4.409 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.177 4.004 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.884 2.954 -4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.424 2.169 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.951 1.260 -3.885 1.00 0.00 H new ATOM 262 N HIS A 15 -7.516 -0.424 -1.074 1.00 0.00 N ATOM 263 CA HIS A 15 -8.699 -1.166 -1.590 1.00 0.00 C ATOM 264 C HIS A 15 -9.872 -0.974 -0.641 1.00 0.00 C ATOM 265 O HIS A 15 -10.914 -0.463 -1.002 1.00 0.00 O ATOM 266 CB HIS A 15 -8.257 -2.627 -1.611 1.00 0.00 C ATOM 267 CG HIS A 15 -9.166 -3.420 -2.508 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.542 -3.433 -2.343 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.909 -4.236 -3.581 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.056 -4.233 -3.295 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.104 -4.747 -4.077 1.00 0.00 N ATOM 0 H HIS A 15 -6.644 -0.953 -1.062 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.021 -0.824 -2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.228 -2.700 -1.964 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.278 -3.038 -0.602 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.928 -4.449 -3.980 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.110 -4.435 -3.412 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.227 -5.379 -4.868 1.00 0.00 H new ATOM 279 N SER A 16 -9.693 -1.376 0.574 1.00 0.00 N ATOM 280 CA SER A 16 -10.776 -1.221 1.587 1.00 0.00 C ATOM 281 C SER A 16 -11.205 0.241 1.661 1.00 0.00 C ATOM 282 O SER A 16 -12.274 0.570 2.138 1.00 0.00 O ATOM 283 CB SER A 16 -10.147 -1.665 2.908 1.00 0.00 C ATOM 284 OG SER A 16 -8.898 -1.010 3.078 1.00 0.00 O ATOM 0 H SER A 16 -8.838 -1.811 0.920 1.00 0.00 H new ATOM 0 HA SER A 16 -11.664 -1.806 1.345 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.811 -1.427 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.007 -2.746 2.912 1.00 0.00 H new ATOM 0 HG SER A 16 -8.178 -1.590 2.754 1.00 0.00 H new ATOM 290 N ALA A 17 -10.374 1.118 1.184 1.00 0.00 N ATOM 291 CA ALA A 17 -10.711 2.568 1.211 1.00 0.00 C ATOM 292 C ALA A 17 -11.732 2.890 0.120 1.00 0.00 C ATOM 293 O ALA A 17 -12.551 3.776 0.265 1.00 0.00 O ATOM 294 CB ALA A 17 -9.390 3.285 0.941 1.00 0.00 C ATOM 0 H ALA A 17 -9.468 0.894 0.773 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.153 2.874 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.554 4.363 0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.670 3.025 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.003 2.980 -0.031 1.00 0.00 H new ATOM 300 N LYS A 18 -11.694 2.177 -0.973 1.00 0.00 N ATOM 301 CA LYS A 18 -12.669 2.446 -2.067 1.00 0.00 C ATOM 302 C LYS A 18 -13.983 1.728 -1.779 1.00 0.00 C ATOM 303 O LYS A 18 -15.031 2.095 -2.274 1.00 0.00 O ATOM 304 CB LYS A 18 -12.015 1.897 -3.336 1.00 0.00 C ATOM 305 CG LYS A 18 -11.536 3.061 -4.205 1.00 0.00 C ATOM 306 CD LYS A 18 -11.611 2.662 -5.679 1.00 0.00 C ATOM 307 CE LYS A 18 -10.287 2.021 -6.102 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.939 2.672 -7.396 1.00 0.00 N ATOM 0 H LYS A 18 -11.032 1.422 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.900 3.507 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.175 1.253 -3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.727 1.284 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.152 3.942 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.513 3.328 -3.941 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.432 1.963 -5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.816 3.538 -6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.511 2.188 -5.355 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.390 0.942 -6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.041 2.284 -7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.692 2.490 -8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.840 3.697 -7.253 1.00 0.00 H new ATOM 322 N LYS A 19 -13.932 0.714 -0.969 1.00 0.00 N ATOM 323 CA LYS A 19 -15.175 -0.035 -0.626 1.00 0.00 C ATOM 324 C LYS A 19 -15.818 0.575 0.620 1.00 0.00 C ATOM 325 O LYS A 19 -16.938 0.261 0.971 1.00 0.00 O ATOM 326 CB LYS A 19 -14.715 -1.467 -0.349 1.00 0.00 C ATOM 327 CG LYS A 19 -15.869 -2.267 0.261 1.00 0.00 C ATOM 328 CD LYS A 19 -16.044 -3.580 -0.506 1.00 0.00 C ATOM 329 CE LYS A 19 -14.842 -4.490 -0.242 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.335 -5.873 -0.500 1.00 0.00 N ATOM 0 H LYS A 19 -13.081 0.367 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.918 0.002 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.381 -1.938 -1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.863 -1.461 0.331 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.667 -2.472 1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.790 -1.685 0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.964 -4.075 -0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.135 -3.380 -1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.008 -4.241 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.485 -4.384 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.564 -6.552 -0.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.124 -6.086 0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.661 -5.947 -1.485 1.00 0.00 H new ATOM 344 N PHE A 20 -15.118 1.453 1.286 1.00 0.00 N ATOM 345 CA PHE A 20 -15.682 2.095 2.503 1.00 0.00 C ATOM 346 C PHE A 20 -15.544 3.612 2.382 1.00 0.00 C ATOM 347 O PHE A 20 -16.338 4.358 2.920 1.00 0.00 O ATOM 348 CB PHE A 20 -14.834 1.566 3.661 1.00 0.00 C ATOM 349 CG PHE A 20 -15.028 2.444 4.875 1.00 0.00 C ATOM 350 CD1 PHE A 20 -14.297 3.631 5.006 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.943 2.072 5.869 1.00 0.00 C ATOM 352 CE1 PHE A 20 -14.479 4.445 6.130 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.124 2.887 6.993 1.00 0.00 C ATOM 354 CZ PHE A 20 -15.392 4.073 7.123 1.00 0.00 C ATOM 0 H PHE A 20 -14.176 1.753 1.037 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.739 1.873 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.118 0.540 3.893 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.782 1.549 3.376 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.593 3.919 4.240 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.508 1.157 5.768 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.915 5.360 6.231 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.829 2.601 7.760 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.532 4.701 7.990 1.00 0.00 H new