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= -0.0138 X(o=-0.014,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= -3.55! C(o=-3.5!,f=-3.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.67! C(o=-11!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.239 -1.073 -2.824 1.00 0.00 N ATOM 154 CA HIS A 10 -4.238 -0.114 -3.283 1.00 0.00 C ATOM 155 C HIS A 10 -3.547 0.465 -2.070 1.00 0.00 C ATOM 156 O HIS A 10 -2.344 0.718 -2.054 1.00 0.00 O ATOM 157 CB HIS A 10 -4.908 1.019 -4.047 1.00 0.00 C ATOM 158 CG HIS A 10 -5.206 0.584 -5.458 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.428 1.496 -6.478 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.337 -0.659 -6.030 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.680 0.797 -7.599 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.636 -0.521 -7.384 1.00 0.00 N ATOM 0 HA HIS A 10 -3.526 -0.616 -3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.831 1.311 -3.545 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.260 1.895 -4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.225 -1.599 -5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.892 1.247 -8.558 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.788 -1.266 -8.064 1.00 0.00 H new ATOM 171 N HIS A 11 -4.357 0.635 -1.050 1.00 0.00 N ATOM 172 CA HIS A 11 -3.921 1.142 0.226 1.00 0.00 C ATOM 173 C HIS A 11 -2.608 0.506 0.637 1.00 0.00 C ATOM 174 O HIS A 11 -1.710 1.170 1.163 1.00 0.00 O ATOM 175 CB HIS A 11 -4.995 0.780 1.231 1.00 0.00 C ATOM 176 CG HIS A 11 -5.806 2.010 1.550 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.500 2.846 2.614 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.901 2.574 0.938 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.389 3.857 2.606 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.266 3.738 1.606 1.00 0.00 N ATOM 0 H HIS A 11 -5.354 0.421 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.766 2.220 0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.639 -0.001 0.828 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.542 0.382 2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.402 2.173 0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.392 4.666 3.321 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.038 4.366 1.381 1.00 0.00 H new ATOM 189 N LEU A 12 -2.508 -0.782 0.377 1.00 0.00 N ATOM 190 CA LEU A 12 -1.301 -1.528 0.697 1.00 0.00 C ATOM 191 C LEU A 12 -0.287 -1.290 -0.394 1.00 0.00 C ATOM 192 O LEU A 12 0.884 -1.019 -0.130 1.00 0.00 O ATOM 193 CB LEU A 12 -1.605 -3.024 0.806 1.00 0.00 C ATOM 194 CG LEU A 12 -2.177 -3.342 2.194 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.670 -2.997 2.229 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.985 -4.834 2.489 1.00 0.00 C ATOM 0 H LEU A 12 -3.247 -1.337 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.909 -1.190 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.317 -3.316 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.696 -3.602 0.637 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.657 -2.751 2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.073 -3.224 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.803 -1.936 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.197 -3.585 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.390 -5.065 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.506 -5.424 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.922 -5.075 2.468 1.00 0.00 H new ATOM 208 N ALA A 13 -0.770 -1.351 -1.624 1.00 0.00 N ATOM 209 CA ALA A 13 0.082 -1.100 -2.781 1.00 0.00 C ATOM 210 C ALA A 13 0.778 0.235 -2.563 1.00 0.00 C ATOM 211 O ALA A 13 1.912 0.453 -2.983 1.00 0.00 O ATOM 212 CB ALA A 13 -0.750 -1.061 -4.068 1.00 0.00 C ATOM 0 H ALA A 13 -1.740 -1.570 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 13 0.815 -1.900 -2.887 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.095 -0.873 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.255 -2.017 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.492 -0.265 -3.998 1.00 0.00 H new ATOM 218 N HIS A 14 0.075 1.107 -1.864 1.00 0.00 N ATOM 219 CA HIS A 14 0.589 2.423 -1.529 1.00 0.00 C ATOM 220 C HIS A 14 1.725 2.273 -0.537 1.00 0.00 C ATOM 221 O HIS A 14 2.827 2.777 -0.745 1.00 0.00 O ATOM 222 CB HIS A 14 -0.536 3.264 -0.940 1.00 0.00 C ATOM 223 CG HIS A 14 0.013 4.297 -0.001 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.889 5.288 -0.414 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.188 4.503 1.335 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.181 6.040 0.661 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.553 5.602 1.756 1.00 0.00 N ATOM 0 H HIS A 14 -0.865 0.924 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.967 2.922 -2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.091 3.752 -1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.239 2.621 -0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.826 3.903 1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.842 6.894 0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.606 5.990 2.698 1.00 0.00 H new ATOM 236 N LEU A 15 1.466 1.531 0.515 1.00 0.00 N ATOM 237 CA LEU A 15 2.501 1.272 1.493 1.00 0.00 C ATOM 238 C LEU A 15 3.638 0.646 0.746 1.00 0.00 C ATOM 239 O LEU A 15 4.812 0.862 1.034 1.00 0.00 O ATOM 240 CB LEU A 15 2.012 0.276 2.543 1.00 0.00 C ATOM 241 CG LEU A 15 1.191 0.966 3.643 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.711 2.348 3.195 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.024 0.094 3.958 1.00 0.00 C ATOM 0 H LEU A 15 0.563 1.101 0.715 1.00 0.00 H new ATOM 0 HA LEU A 15 2.787 2.195 1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.404 -0.490 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.867 -0.230 2.991 1.00 0.00 H new ATOM 0 HG LEU A 15 1.821 1.094 4.523 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.133 2.810 3.996 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.572 2.974 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.085 2.246 2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.620 0.568 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.630 -0.024 3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.310 -0.885 4.301 1.00 0.00 H new ATOM 255 N ALA A 16 3.244 -0.125 -0.235 1.00 0.00 N ATOM 256 CA ALA A 16 4.199 -0.812 -1.083 1.00 0.00 C ATOM 257 C ALA A 16 4.947 0.196 -1.939 1.00 0.00 C ATOM 258 O ALA A 16 6.111 -0.005 -2.280 1.00 0.00 O ATOM 259 CB ALA A 16 3.486 -1.828 -1.978 1.00 0.00 C ATOM 0 H ALA A 16 2.267 -0.297 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 16 4.909 -1.344 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.217 -2.334 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.972 -2.562 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.760 -1.313 -2.607 1.00 0.00 H new ATOM 265 N LEU A 17 4.265 1.274 -2.282 1.00 0.00 N ATOM 266 CA LEU A 17 4.855 2.317 -3.109 1.00 0.00 C ATOM 267 C LEU A 17 6.098 2.885 -2.459 1.00 0.00 C ATOM 268 O LEU A 17 7.147 2.991 -3.100 1.00 0.00 O ATOM 269 CB LEU A 17 3.816 3.425 -3.392 1.00 0.00 C ATOM 270 CG LEU A 17 4.424 4.835 -3.212 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.911 5.769 -4.311 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.038 5.412 -1.841 1.00 0.00 C ATOM 0 H LEU A 17 3.301 1.452 -2.001 1.00 0.00 H new ATOM 0 HA LEU A 17 5.154 1.878 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.437 3.318 -4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.965 3.307 -2.721 1.00 0.00 H new ATOM 0 HG LEU A 17 5.509 4.753 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.344 6.760 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.199 5.376 -5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 5.837 -4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.473 6.405 -1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.953 5.481 -1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.414 4.760 -1.053 1.00 0.00 H new ATOM 284 N HIS A 18 6.000 3.247 -1.199 1.00 0.00 N ATOM 285 CA HIS A 18 7.170 3.790 -0.527 1.00 0.00 C ATOM 286 C HIS A 18 8.105 2.664 -0.198 1.00 0.00 C ATOM 287 O HIS A 18 9.313 2.750 -0.422 1.00 0.00 O ATOM 288 CB HIS A 18 6.784 4.556 0.717 1.00 0.00 C ATOM 289 CG HIS A 18 6.253 3.639 1.764 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.981 3.224 2.023 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.057 3.056 2.727 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.981 2.391 3.140 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.260 2.324 3.523 1.00 0.00 N flip ATOM 0 H HIS A 18 5.155 3.181 -0.631 1.00 0.00 H new ATOM 0 HA HIS A 18 7.669 4.496 -1.191 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.652 5.091 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.032 5.305 0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.127 3.168 2.821 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.132 1.905 3.597 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.590 1.783 4.322 1.00 0.00 H new ATOM 302 N LEU A 19 7.524 1.584 0.278 1.00 0.00 N ATOM 303 CA LEU A 19 8.312 0.400 0.571 1.00 0.00 C ATOM 304 C LEU A 19 9.188 0.138 -0.638 1.00 0.00 C ATOM 305 O LEU A 19 10.334 -0.316 -0.532 1.00 0.00 O ATOM 306 CB LEU A 19 7.406 -0.813 0.788 1.00 0.00 C ATOM 307 CG LEU A 19 7.651 -1.424 2.164 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.149 -1.641 2.384 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.106 -0.490 3.238 1.00 0.00 C ATOM 0 H LEU A 19 6.526 1.498 0.469 1.00 0.00 H new ATOM 0 HA LEU A 19 8.900 0.559 1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.362 -0.515 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.594 -1.558 0.014 1.00 0.00 H new ATOM 0 HG LEU A 19 7.142 -2.386 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.313 -2.078 3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.535 -2.315 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.668 -0.685 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.281 -0.926 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.612 0.473 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.036 -0.349 3.088 1.00 0.00 H new ATOM 321 N ALA A 20 8.617 0.468 -1.794 1.00 0.00 N ATOM 322 CA ALA A 20 9.311 0.308 -3.072 1.00 0.00 C ATOM 323 C ALA A 20 10.421 1.329 -3.163 1.00 0.00 C ATOM 324 O ALA A 20 11.588 0.993 -3.363 1.00 0.00 O ATOM 325 CB ALA A 20 8.342 0.518 -4.239 1.00 0.00 C ATOM 0 H ALA A 20 7.674 0.849 -1.873 1.00 0.00 H new ATOM 0 HA ALA A 20 9.719 -0.701 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.876 0.395 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.537 -0.214 -4.180 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.923 1.523 -4.188 1.00 0.00 H new ATOM 331 N LEU A 21 10.037 2.581 -2.998 1.00 0.00 N ATOM 332 CA LEU A 21 10.996 3.674 -3.037 1.00 0.00 C ATOM 333 C LEU A 21 12.195 3.297 -2.191 1.00 0.00 C ATOM 334 O LEU A 21 13.334 3.347 -2.648 1.00 0.00 O ATOM 335 CB LEU A 21 10.377 4.972 -2.491 1.00 0.00 C ATOM 336 CG LEU A 21 10.064 5.938 -3.641 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.317 6.159 -4.489 1.00 0.00 C ATOM 338 CD2 LEU A 21 8.957 5.359 -4.523 1.00 0.00 C ATOM 0 H LEU A 21 9.072 2.868 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 21 11.293 3.846 -4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.465 4.744 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.064 5.443 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 21 9.734 6.888 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.088 6.846 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.106 6.583 -3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.651 5.206 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.741 6.051 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.282 4.404 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.057 5.209 -3.926 1.00 0.00 H new ATOM 350 N ALA A 22 11.913 2.899 -0.960 1.00 0.00 N ATOM 351 CA ALA A 22 12.968 2.486 -0.038 1.00 0.00 C ATOM 352 C ALA A 22 13.742 1.321 -0.636 1.00 0.00 C ATOM 353 O ALA A 22 14.969 1.244 -0.524 1.00 0.00 O ATOM 354 CB ALA A 22 12.372 2.081 1.312 1.00 0.00 C ATOM 0 H ALA A 22 10.970 2.852 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 22 13.645 3.325 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.172 1.776 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.838 2.928 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.681 1.250 1.170 1.00 0.00 H new ATOM 360 N LEU A 23 13.016 0.431 -1.290 1.00 0.00 N ATOM 361 CA LEU A 23 13.633 -0.719 -1.938 1.00 0.00 C ATOM 362 C LEU A 23 14.540 -0.226 -3.048 1.00 0.00 C ATOM 363 O LEU A 23 15.700 -0.631 -3.167 1.00 0.00 O ATOM 364 CB LEU A 23 12.556 -1.638 -2.524 1.00 0.00 C ATOM 365 CG LEU A 23 13.125 -3.053 -2.715 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.725 -3.931 -1.525 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.566 -3.656 -4.007 1.00 0.00 C ATOM 0 H LEU A 23 12.002 0.480 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 23 14.211 -1.282 -1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.692 -1.670 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.209 -1.244 -3.479 1.00 0.00 H new ATOM 0 HG LEU A 23 14.212 -3.003 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.129 -4.934 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.123 -3.501 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.638 -3.983 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.969 -4.660 -4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.479 -3.706 -3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.852 -3.032 -4.853 1.00 0.00 H new