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 Set 1.1: A 15 HIS : no HD1:sc= -0.111 X(o=-0.29,f=0.061) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -154:sc= -0.178 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -111:sc= -0.267 (180deg=-1.14) USER MOD Single : A 16 SER OG : rot 119:sc= 1.02 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.958 -1.754 -0.340 1.00 0.00 N ATOM 195 CA GLY A 11 -3.084 -2.313 -1.140 1.00 0.00 C ATOM 196 C GLY A 11 -4.240 -2.673 -0.208 1.00 0.00 C ATOM 197 O GLY A 11 -5.395 -2.466 -0.525 1.00 0.00 O ATOM 0 HA2 GLY A 11 -3.414 -1.586 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.753 -3.197 -1.685 1.00 0.00 H new ATOM 201 N LYS A 12 -3.942 -3.212 0.942 1.00 0.00 N ATOM 202 CA LYS A 12 -5.026 -3.585 1.895 1.00 0.00 C ATOM 203 C LYS A 12 -5.909 -2.370 2.195 1.00 0.00 C ATOM 204 O LYS A 12 -7.119 -2.432 2.106 1.00 0.00 O ATOM 205 CB LYS A 12 -4.300 -4.046 3.159 1.00 0.00 C ATOM 206 CG LYS A 12 -3.758 -5.461 2.948 1.00 0.00 C ATOM 207 CD LYS A 12 -2.792 -5.813 4.078 1.00 0.00 C ATOM 208 CE LYS A 12 -3.572 -5.984 5.383 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.427 -4.681 6.091 1.00 0.00 N ATOM 0 H LYS A 12 -2.995 -3.410 1.263 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.679 -4.360 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.483 -3.363 3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.982 -4.029 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.580 -6.176 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.249 -5.527 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.256 -6.732 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.044 -5.028 4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.620 -6.214 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.170 -6.804 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.831 -4.808 6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.984 -3.988 5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.365 -4.336 6.379 1.00 0.00 H new ATOM 223 N PHE A 13 -5.310 -1.266 2.552 1.00 0.00 N ATOM 224 CA PHE A 13 -6.110 -0.046 2.862 1.00 0.00 C ATOM 225 C PHE A 13 -6.599 0.616 1.570 1.00 0.00 C ATOM 226 O PHE A 13 -7.768 0.911 1.416 1.00 0.00 O ATOM 227 CB PHE A 13 -5.145 0.880 3.602 1.00 0.00 C ATOM 228 CG PHE A 13 -5.823 1.438 4.829 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.785 0.729 6.036 1.00 0.00 C ATOM 230 CD2 PHE A 13 -6.488 2.669 4.762 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.411 1.250 7.174 1.00 0.00 C ATOM 232 CE2 PHE A 13 -7.114 3.190 5.900 1.00 0.00 C ATOM 233 CZ PHE A 13 -7.075 2.481 7.107 1.00 0.00 C ATOM 0 H PHE A 13 -4.300 -1.156 2.642 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.996 -0.276 3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.246 0.333 3.887 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.829 1.692 2.947 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.272 -0.220 6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.518 3.216 3.831 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.382 0.702 8.104 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.627 4.139 5.847 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.557 2.883 7.986 1.00 0.00 H new ATOM 243 N LEU A 14 -5.712 0.857 0.645 1.00 0.00 N ATOM 244 CA LEU A 14 -6.122 1.506 -0.634 1.00 0.00 C ATOM 245 C LEU A 14 -7.410 0.874 -1.168 1.00 0.00 C ATOM 246 O LEU A 14 -8.333 1.559 -1.559 1.00 0.00 O ATOM 247 CB LEU A 14 -4.964 1.245 -1.596 1.00 0.00 C ATOM 248 CG LEU A 14 -4.550 2.554 -2.272 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.524 2.262 -3.369 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.783 3.218 -2.890 1.00 0.00 C ATOM 0 H LEU A 14 -4.720 0.633 0.719 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.322 2.570 -0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.118 0.820 -1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.261 0.514 -2.348 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.108 3.221 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.230 3.195 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.646 1.788 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.964 1.595 -4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.491 4.151 -3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.224 2.550 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.514 3.427 -2.109 1.00 0.00 H new ATOM 262 N HIS A 15 -7.476 -0.429 -1.190 1.00 0.00 N ATOM 263 CA HIS A 15 -8.703 -1.101 -1.702 1.00 0.00 C ATOM 264 C HIS A 15 -9.867 -0.893 -0.739 1.00 0.00 C ATOM 265 O HIS A 15 -10.821 -0.201 -1.033 1.00 0.00 O ATOM 266 CB HIS A 15 -8.327 -2.581 -1.794 1.00 0.00 C ATOM 267 CG HIS A 15 -9.179 -3.253 -2.837 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.549 -3.054 -2.913 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.870 -4.123 -3.853 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.008 -3.788 -3.943 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.025 -4.459 -4.550 1.00 0.00 N ATOM 0 H HIS A 15 -6.735 -1.056 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.025 -0.702 -2.664 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.272 -2.684 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.469 -3.064 -0.827 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.880 -4.491 -4.077 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.045 -3.830 -4.243 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.105 -5.084 -5.352 1.00 0.00 H new ATOM 279 N SER A 16 -9.790 -1.491 0.407 1.00 0.00 N ATOM 280 CA SER A 16 -10.887 -1.346 1.407 1.00 0.00 C ATOM 281 C SER A 16 -11.268 0.123 1.568 1.00 0.00 C ATOM 282 O SER A 16 -12.399 0.459 1.867 1.00 0.00 O ATOM 283 CB SER A 16 -10.313 -1.900 2.710 1.00 0.00 C ATOM 284 OG SER A 16 -9.424 -2.969 2.413 1.00 0.00 O ATOM 0 H SER A 16 -9.011 -2.080 0.703 1.00 0.00 H new ATOM 0 HA SER A 16 -11.792 -1.874 1.105 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.787 -1.114 3.253 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.118 -2.250 3.356 1.00 0.00 H new ATOM 0 HG SER A 16 -8.526 -2.748 2.737 1.00 0.00 H new ATOM 290 N ALA A 17 -10.332 0.997 1.363 1.00 0.00 N ATOM 291 CA ALA A 17 -10.625 2.452 1.494 1.00 0.00 C ATOM 292 C ALA A 17 -11.681 2.856 0.466 1.00 0.00 C ATOM 293 O ALA A 17 -12.637 3.539 0.775 1.00 0.00 O ATOM 294 CB ALA A 17 -9.298 3.155 1.209 1.00 0.00 C ATOM 0 H ALA A 17 -9.371 0.770 1.109 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.013 2.714 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.434 4.234 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.551 2.830 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.962 2.903 0.203 1.00 0.00 H new ATOM 300 N LYS A 18 -11.518 2.429 -0.756 1.00 0.00 N ATOM 301 CA LYS A 18 -12.517 2.778 -1.805 1.00 0.00 C ATOM 302 C LYS A 18 -13.720 1.836 -1.710 1.00 0.00 C ATOM 303 O LYS A 18 -14.695 1.983 -2.419 1.00 0.00 O ATOM 304 CB LYS A 18 -11.780 2.588 -3.131 1.00 0.00 C ATOM 305 CG LYS A 18 -10.861 3.785 -3.376 1.00 0.00 C ATOM 306 CD LYS A 18 -11.483 4.698 -4.434 1.00 0.00 C ATOM 307 CE LYS A 18 -12.568 5.566 -3.790 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.163 6.336 -4.917 1.00 0.00 N ATOM 0 H LYS A 18 -10.737 1.854 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.899 3.793 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.198 1.667 -3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.496 2.492 -3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.710 4.337 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.881 3.442 -3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.715 5.330 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.911 4.100 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.319 4.954 -3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.146 6.231 -3.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.916 6.955 -4.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.427 6.914 -5.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.563 5.677 -5.615 1.00 0.00 H new ATOM 322 N LYS A 19 -13.655 0.873 -0.831 1.00 0.00 N ATOM 323 CA LYS A 19 -14.790 -0.079 -0.674 1.00 0.00 C ATOM 324 C LYS A 19 -15.520 0.194 0.645 1.00 0.00 C ATOM 325 O LYS A 19 -16.428 -0.519 1.023 1.00 0.00 O ATOM 326 CB LYS A 19 -14.143 -1.465 -0.656 1.00 0.00 C ATOM 327 CG LYS A 19 -15.230 -2.537 -0.566 1.00 0.00 C ATOM 328 CD LYS A 19 -14.600 -3.917 -0.770 1.00 0.00 C ATOM 329 CE LYS A 19 -14.864 -4.393 -2.200 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.618 -5.101 -2.603 1.00 0.00 N ATOM 0 H LYS A 19 -12.861 0.705 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.527 0.013 -1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.548 -1.611 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.464 -1.549 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.723 -2.490 0.405 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.995 -2.359 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.527 -3.870 -0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.017 -4.628 -0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.727 -5.057 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.074 -3.554 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.520 -5.070 -3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.797 -4.637 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.665 -6.091 -2.289 1.00 0.00 H new ATOM 344 N PHE A 20 -15.129 1.226 1.345 1.00 0.00 N ATOM 345 CA PHE A 20 -15.795 1.555 2.634 1.00 0.00 C ATOM 346 C PHE A 20 -16.266 3.007 2.604 1.00 0.00 C ATOM 347 O PHE A 20 -17.168 3.390 3.326 1.00 0.00 O ATOM 348 CB PHE A 20 -14.713 1.364 3.697 1.00 0.00 C ATOM 349 CG PHE A 20 -15.331 0.786 4.947 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.473 -0.600 5.082 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.763 1.637 5.971 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.046 -1.135 6.242 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.337 1.102 7.130 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.478 -0.284 7.266 1.00 0.00 C ATOM 0 H PHE A 20 -14.374 1.856 1.076 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.667 0.932 2.830 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.934 0.699 3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.237 2.318 3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.141 -1.257 4.292 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.653 2.706 5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.155 -2.204 6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.671 1.759 7.920 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.920 -0.697 8.161 1.00 0.00 H new