USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -6.75! C(o=-6.8!,f=-8.6!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.62! C(o=-11!,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.448 -0.630 -2.463 1.00 0.00 N ATOM 154 CA HIS A 10 -4.489 0.364 -2.918 1.00 0.00 C ATOM 155 C HIS A 10 -3.564 0.651 -1.772 1.00 0.00 C ATOM 156 O HIS A 10 -2.352 0.781 -1.928 1.00 0.00 O ATOM 157 CB HIS A 10 -5.207 1.649 -3.310 1.00 0.00 C ATOM 158 CG HIS A 10 -5.578 1.605 -4.767 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.280 2.644 -5.633 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.223 0.657 -5.526 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.738 2.302 -6.852 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.324 1.100 -6.843 1.00 0.00 N ATOM 0 HA HIS A 10 -3.944 -0.008 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.103 1.775 -2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.565 2.508 -3.115 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.595 -0.288 -5.157 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.644 2.923 -7.731 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.752 0.613 -7.630 1.00 0.00 H new ATOM 171 N HIS A 11 -4.184 0.716 -0.615 1.00 0.00 N ATOM 172 CA HIS A 11 -3.492 0.948 0.630 1.00 0.00 C ATOM 173 C HIS A 11 -2.230 0.121 0.689 1.00 0.00 C ATOM 174 O HIS A 11 -1.165 0.597 1.079 1.00 0.00 O ATOM 175 CB HIS A 11 -4.404 0.511 1.760 1.00 0.00 C ATOM 176 CG HIS A 11 -4.857 1.713 2.531 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.349 2.031 3.781 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.747 2.705 2.217 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.929 3.187 4.170 1.00 0.00 C ATOM 180 NE2 HIS A 11 -5.790 3.640 3.250 1.00 0.00 N ATOM 0 H HIS A 11 -5.193 0.608 -0.512 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.232 2.003 0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.266 -0.023 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.878 -0.180 2.419 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.327 2.755 1.308 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.724 3.684 5.107 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.356 4.487 3.295 1.00 0.00 H new ATOM 189 N LEU A 12 -2.367 -1.127 0.297 1.00 0.00 N ATOM 190 CA LEU A 12 -1.239 -2.042 0.312 1.00 0.00 C ATOM 191 C LEU A 12 -0.264 -1.649 -0.772 1.00 0.00 C ATOM 192 O LEU A 12 0.943 -1.525 -0.542 1.00 0.00 O ATOM 193 CB LEU A 12 -1.720 -3.479 0.095 1.00 0.00 C ATOM 194 CG LEU A 12 -1.245 -4.359 1.251 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.957 -5.712 1.188 1.00 0.00 C ATOM 196 CD2 LEU A 12 0.263 -4.579 1.130 1.00 0.00 C ATOM 0 H LEU A 12 -3.242 -1.533 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.743 -1.988 1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.808 -3.503 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.335 -3.863 -0.850 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.472 -3.870 2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.619 -6.340 2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.034 -5.561 1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.727 -6.201 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.606 -5.206 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.484 -5.070 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.775 -3.618 1.169 1.00 0.00 H new ATOM 208 N ALA A 13 -0.810 -1.425 -1.947 1.00 0.00 N ATOM 209 CA ALA A 13 0.003 -1.010 -3.085 1.00 0.00 C ATOM 210 C ALA A 13 0.683 0.305 -2.746 1.00 0.00 C ATOM 211 O ALA A 13 1.767 0.611 -3.236 1.00 0.00 O ATOM 212 CB ALA A 13 -0.867 -0.832 -4.331 1.00 0.00 C ATOM 0 H ALA A 13 -1.806 -1.520 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 13 0.749 -1.777 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.243 -0.522 -5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.355 -1.776 -4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.623 -0.070 -4.141 1.00 0.00 H new ATOM 218 N HIS A 14 0.017 1.069 -1.904 1.00 0.00 N ATOM 219 CA HIS A 14 0.518 2.361 -1.469 1.00 0.00 C ATOM 220 C HIS A 14 1.704 2.172 -0.554 1.00 0.00 C ATOM 221 O HIS A 14 2.776 2.732 -0.776 1.00 0.00 O ATOM 222 CB HIS A 14 -0.605 3.124 -0.772 1.00 0.00 C ATOM 223 CG HIS A 14 -0.118 3.797 0.484 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.910 4.728 0.485 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.530 3.684 1.785 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.083 5.136 1.759 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.230 4.527 2.593 1.00 0.00 N ATOM 0 H HIS A 14 -0.885 0.814 -1.502 1.00 0.00 H new ATOM 0 HA HIS A 14 0.851 2.941 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.015 3.872 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.416 2.437 -0.527 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.324 3.039 2.132 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.818 5.864 2.068 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.153 4.653 3.602 1.00 0.00 H new ATOM 236 N LEU A 15 1.523 1.346 0.451 1.00 0.00 N ATOM 237 CA LEU A 15 2.616 1.058 1.352 1.00 0.00 C ATOM 238 C LEU A 15 3.733 0.560 0.498 1.00 0.00 C ATOM 239 O LEU A 15 4.905 0.840 0.719 1.00 0.00 O ATOM 240 CB LEU A 15 2.248 -0.066 2.320 1.00 0.00 C ATOM 241 CG LEU A 15 1.595 0.463 3.599 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.778 1.718 3.305 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.672 -0.623 4.137 1.00 0.00 C ATOM 0 H LEU A 15 0.647 0.869 0.663 1.00 0.00 H new ATOM 0 HA LEU A 15 2.870 1.948 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.567 -0.760 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.145 -0.629 2.578 1.00 0.00 H new ATOM 0 HG LEU A 15 2.365 0.718 4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.322 2.079 4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.431 2.490 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.003 1.483 2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.192 -0.273 5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.090 -0.855 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.253 -1.520 4.353 1.00 0.00 H new ATOM 255 N ALA A 16 3.322 -0.188 -0.497 1.00 0.00 N ATOM 256 CA ALA A 16 4.260 -0.771 -1.435 1.00 0.00 C ATOM 257 C ALA A 16 4.935 0.318 -2.238 1.00 0.00 C ATOM 258 O ALA A 16 6.088 0.188 -2.641 1.00 0.00 O ATOM 259 CB ALA A 16 3.542 -1.739 -2.375 1.00 0.00 C ATOM 0 H ALA A 16 2.344 -0.410 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 16 5.015 -1.322 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.260 -2.168 -3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.081 -2.537 -1.793 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.772 -1.203 -2.930 1.00 0.00 H new ATOM 265 N LEU A 17 4.203 1.391 -2.466 1.00 0.00 N ATOM 266 CA LEU A 17 4.724 2.509 -3.233 1.00 0.00 C ATOM 267 C LEU A 17 5.980 3.056 -2.600 1.00 0.00 C ATOM 268 O LEU A 17 7.001 3.219 -3.273 1.00 0.00 O ATOM 269 CB LEU A 17 3.639 3.594 -3.369 1.00 0.00 C ATOM 270 CG LEU A 17 4.021 4.899 -2.645 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.137 5.628 -3.401 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.789 5.803 -2.580 1.00 0.00 C ATOM 0 H LEU A 17 3.247 1.514 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 17 4.992 2.164 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.469 3.804 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.700 3.218 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 17 4.375 4.660 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.393 6.547 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.016 4.986 -3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.797 5.870 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.045 6.731 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.448 6.027 -3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.994 5.296 -2.033 1.00 0.00 H new ATOM 284 N HIS A 18 5.923 3.325 -1.315 1.00 0.00 N ATOM 285 CA HIS A 18 7.107 3.842 -0.650 1.00 0.00 C ATOM 286 C HIS A 18 8.048 2.707 -0.385 1.00 0.00 C ATOM 287 O HIS A 18 9.251 2.800 -0.631 1.00 0.00 O ATOM 288 CB HIS A 18 6.744 4.558 0.631 1.00 0.00 C ATOM 289 CG HIS A 18 6.217 3.610 1.657 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.948 3.176 1.910 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.028 3.027 2.616 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.956 2.333 3.021 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.238 2.276 3.406 1.00 0.00 N flip ATOM 0 H HIS A 18 5.102 3.202 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 18 7.594 4.572 -1.296 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.622 5.070 1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.996 5.323 0.422 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.096 3.152 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.112 1.834 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.574 1.731 4.200 1.00 0.00 H new ATOM 302 N LEU A 19 7.472 1.613 0.065 1.00 0.00 N ATOM 303 CA LEU A 19 8.262 0.418 0.303 1.00 0.00 C ATOM 304 C LEU A 19 9.129 0.202 -0.915 1.00 0.00 C ATOM 305 O LEU A 19 10.258 -0.272 -0.827 1.00 0.00 O ATOM 306 CB LEU A 19 7.373 -0.817 0.479 1.00 0.00 C ATOM 307 CG LEU A 19 7.584 -1.430 1.860 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.071 -1.703 2.088 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.076 -0.469 2.931 1.00 0.00 C ATOM 0 H LEU A 19 6.477 1.523 0.271 1.00 0.00 H new ATOM 0 HA LEU A 19 8.847 0.552 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.326 -0.541 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.604 -1.552 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 19 7.033 -2.368 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.213 -2.141 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.434 -2.396 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.627 -0.768 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.228 -0.909 3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.623 0.471 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.013 -0.282 2.777 1.00 0.00 H new ATOM 321 N ALA A 20 8.575 0.572 -2.055 1.00 0.00 N ATOM 322 CA ALA A 20 9.299 0.427 -3.309 1.00 0.00 C ATOM 323 C ALA A 20 10.488 1.356 -3.319 1.00 0.00 C ATOM 324 O ALA A 20 11.639 0.917 -3.351 1.00 0.00 O ATOM 325 CB ALA A 20 8.392 0.736 -4.502 1.00 0.00 C ATOM 0 H ALA A 20 7.640 0.970 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 20 9.639 -0.605 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.956 0.621 -5.427 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.547 0.048 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.026 1.760 -4.425 1.00 0.00 H new ATOM 331 N LEU A 21 10.205 2.642 -3.274 1.00 0.00 N ATOM 332 CA LEU A 21 11.261 3.642 -3.265 1.00 0.00 C ATOM 333 C LEU A 21 12.242 3.336 -2.151 1.00 0.00 C ATOM 334 O LEU A 21 13.456 3.363 -2.346 1.00 0.00 O ATOM 335 CB LEU A 21 10.671 5.038 -3.050 1.00 0.00 C ATOM 336 CG LEU A 21 10.545 5.771 -4.391 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.919 5.870 -5.067 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.575 5.016 -5.307 1.00 0.00 C ATOM 0 H LEU A 21 9.259 3.021 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 21 11.774 3.617 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.692 4.958 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.306 5.609 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 21 10.163 6.776 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.820 6.392 -6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.603 6.420 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.311 4.868 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.489 5.541 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.950 4.008 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.595 4.962 -4.833 1.00 0.00 H new ATOM 350 N ALA A 22 11.698 3.045 -0.984 1.00 0.00 N ATOM 351 CA ALA A 22 12.514 2.732 0.184 1.00 0.00 C ATOM 352 C ALA A 22 13.458 1.574 -0.106 1.00 0.00 C ATOM 353 O ALA A 22 14.594 1.548 0.372 1.00 0.00 O ATOM 354 CB ALA A 22 11.616 2.375 1.372 1.00 0.00 C ATOM 0 H ALA A 22 10.692 3.018 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 22 13.108 3.613 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.235 2.143 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.967 3.220 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.006 1.508 1.119 1.00 0.00 H new ATOM 360 N LEU A 23 12.981 0.613 -0.881 1.00 0.00 N ATOM 361 CA LEU A 23 13.791 -0.552 -1.223 1.00 0.00 C ATOM 362 C LEU A 23 14.641 -0.272 -2.446 1.00 0.00 C ATOM 363 O LEU A 23 15.813 -0.644 -2.509 1.00 0.00 O ATOM 364 CB LEU A 23 12.880 -1.752 -1.502 1.00 0.00 C ATOM 365 CG LEU A 23 12.669 -2.567 -0.218 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.424 -1.635 0.977 1.00 0.00 C ATOM 367 CD2 LEU A 23 11.455 -3.485 -0.397 1.00 0.00 C ATOM 0 H LEU A 23 12.044 0.613 -1.284 1.00 0.00 H new ATOM 0 HA LEU A 23 14.447 -0.775 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.919 -1.407 -1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.323 -2.383 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 23 13.564 -3.159 -0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.277 -2.230 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.286 -0.981 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.536 -1.031 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.301 -4.066 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.569 -2.882 -0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.630 -4.161 -1.234 1.00 0.00 H new