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= -0.0591 X(o=-0.059,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= -4.78! C(o=-4.8!,f=-5.6!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.04! C(o=-11!,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.010 -1.053 -2.659 1.00 0.00 N ATOM 154 CA HIS A 10 -4.214 0.103 -3.039 1.00 0.00 C ATOM 155 C HIS A 10 -3.495 0.588 -1.807 1.00 0.00 C ATOM 156 O HIS A 10 -2.326 0.958 -1.834 1.00 0.00 O ATOM 157 CB HIS A 10 -5.112 1.217 -3.561 1.00 0.00 C ATOM 158 CG HIS A 10 -5.576 0.885 -4.953 1.00 0.00 C ATOM 159 ND1 HIS A 10 -6.187 1.822 -5.774 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.535 -0.279 -5.677 1.00 0.00 C ATOM 161 CE1 HIS A 10 -6.481 1.211 -6.935 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.109 -0.073 -6.928 1.00 0.00 N ATOM 0 HA HIS A 10 -3.510 -0.173 -3.824 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.971 1.344 -2.902 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.570 2.163 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.120 -1.214 -5.329 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.960 1.698 -7.772 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.222 -0.755 -7.678 1.00 0.00 H new ATOM 171 N HIS A 11 -4.232 0.530 -0.724 1.00 0.00 N ATOM 172 CA HIS A 11 -3.738 0.904 0.578 1.00 0.00 C ATOM 173 C HIS A 11 -2.369 0.297 0.795 1.00 0.00 C ATOM 174 O HIS A 11 -1.451 0.935 1.312 1.00 0.00 O ATOM 175 CB HIS A 11 -4.701 0.333 1.603 1.00 0.00 C ATOM 176 CG HIS A 11 -5.685 1.391 2.007 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.983 1.667 3.330 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.439 2.263 1.263 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.878 2.673 3.341 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.189 3.074 2.104 1.00 0.00 N ATOM 0 H HIS A 11 -5.203 0.218 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.662 1.988 0.666 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.226 -0.527 1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.152 -0.021 2.476 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.448 2.311 0.184 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.294 3.104 4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.837 3.815 1.836 1.00 0.00 H new ATOM 189 N LEU A 12 -2.249 -0.945 0.369 1.00 0.00 N ATOM 190 CA LEU A 12 -0.994 -1.662 0.490 1.00 0.00 C ATOM 191 C LEU A 12 -0.106 -1.270 -0.656 1.00 0.00 C ATOM 192 O LEU A 12 1.077 -0.992 -0.481 1.00 0.00 O ATOM 193 CB LEU A 12 -1.232 -3.175 0.465 1.00 0.00 C ATOM 194 CG LEU A 12 -1.121 -3.742 1.883 1.00 0.00 C ATOM 195 CD1 LEU A 12 0.319 -3.610 2.384 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.057 -2.971 2.825 1.00 0.00 C ATOM 0 H LEU A 12 -3.003 -1.478 -0.063 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.522 -1.407 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.218 -3.390 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.503 -3.656 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.405 -4.794 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.392 -4.015 3.393 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.986 -4.162 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.606 -2.558 2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.975 -3.378 3.833 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.776 -1.918 2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.085 -3.069 2.477 1.00 0.00 H new ATOM 208 N ALA A 13 -0.708 -1.210 -1.823 1.00 0.00 N ATOM 209 CA ALA A 13 0.019 -0.805 -3.018 1.00 0.00 C ATOM 210 C ALA A 13 0.663 0.542 -2.742 1.00 0.00 C ATOM 211 O ALA A 13 1.724 0.874 -3.273 1.00 0.00 O ATOM 212 CB ALA A 13 -0.924 -0.700 -4.221 1.00 0.00 C ATOM 0 H ALA A 13 -1.691 -1.433 -1.976 1.00 0.00 H new ATOM 0 HA ALA A 13 0.778 -1.550 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.358 -0.396 -5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.389 -1.669 -4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.697 0.040 -4.014 1.00 0.00 H new ATOM 218 N HIS A 14 0.000 1.301 -1.888 1.00 0.00 N ATOM 219 CA HIS A 14 0.470 2.613 -1.489 1.00 0.00 C ATOM 220 C HIS A 14 1.655 2.459 -0.559 1.00 0.00 C ATOM 221 O HIS A 14 2.732 3.012 -0.794 1.00 0.00 O ATOM 222 CB HIS A 14 -0.672 3.353 -0.803 1.00 0.00 C ATOM 223 CG HIS A 14 -0.153 4.300 0.244 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.669 5.370 -0.063 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.334 4.339 1.602 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.958 6.002 1.092 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.370 5.412 2.139 1.00 0.00 N ATOM 0 H HIS A 14 -0.880 1.024 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 14 0.791 3.187 -2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.248 3.906 -1.545 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.351 2.635 -0.343 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.933 3.642 2.170 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.587 6.877 1.163 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.426 5.689 3.119 1.00 0.00 H new ATOM 236 N LEU A 15 1.469 1.655 0.471 1.00 0.00 N ATOM 237 CA LEU A 15 2.551 1.383 1.395 1.00 0.00 C ATOM 238 C LEU A 15 3.668 0.827 0.574 1.00 0.00 C ATOM 239 O LEU A 15 4.846 1.099 0.794 1.00 0.00 O ATOM 240 CB LEU A 15 2.147 0.321 2.422 1.00 0.00 C ATOM 241 CG LEU A 15 1.486 0.943 3.654 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.899 2.316 3.324 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.360 0.024 4.110 1.00 0.00 C ATOM 0 H LEU A 15 0.590 1.185 0.687 1.00 0.00 H new ATOM 0 HA LEU A 15 2.823 2.292 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.460 -0.388 1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.029 -0.242 2.728 1.00 0.00 H new ATOM 0 HG LEU A 15 2.235 1.064 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.435 2.737 4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.694 2.979 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.149 2.212 2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.124 0.450 4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.371 -0.082 3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.768 -0.955 4.360 1.00 0.00 H new ATOM 255 N ALA A 16 3.245 0.046 -0.394 1.00 0.00 N ATOM 256 CA ALA A 16 4.170 -0.588 -1.313 1.00 0.00 C ATOM 257 C ALA A 16 4.872 0.470 -2.139 1.00 0.00 C ATOM 258 O ALA A 16 6.022 0.309 -2.532 1.00 0.00 O ATOM 259 CB ALA A 16 3.432 -1.557 -2.238 1.00 0.00 C ATOM 0 H ALA A 16 2.263 -0.168 -0.568 1.00 0.00 H new ATOM 0 HA ALA A 16 4.905 -1.149 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.144 -2.022 -2.920 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.943 -2.328 -1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.682 -1.012 -2.812 1.00 0.00 H new ATOM 265 N LEU A 17 4.165 1.555 -2.401 1.00 0.00 N ATOM 266 CA LEU A 17 4.720 2.639 -3.191 1.00 0.00 C ATOM 267 C LEU A 17 5.977 3.178 -2.549 1.00 0.00 C ATOM 268 O LEU A 17 7.003 3.341 -3.217 1.00 0.00 O ATOM 269 CB LEU A 17 3.660 3.740 -3.382 1.00 0.00 C ATOM 270 CG LEU A 17 4.036 5.045 -2.651 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.205 5.732 -3.367 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.830 5.989 -2.651 1.00 0.00 C ATOM 0 H LEU A 17 3.209 1.708 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 17 4.998 2.261 -4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.538 3.944 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.698 3.384 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 17 4.328 4.808 -1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.462 6.652 -2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.068 5.066 -3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.917 5.967 -4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.091 6.913 -2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.545 6.215 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.994 5.512 -2.139 1.00 0.00 H new ATOM 284 N HIS A 18 5.914 3.438 -1.260 1.00 0.00 N ATOM 285 CA HIS A 18 7.099 3.939 -0.578 1.00 0.00 C ATOM 286 C HIS A 18 8.003 2.782 -0.276 1.00 0.00 C ATOM 287 O HIS A 18 9.210 2.839 -0.510 1.00 0.00 O ATOM 288 CB HIS A 18 6.744 4.718 0.675 1.00 0.00 C ATOM 289 CG HIS A 18 6.100 3.859 1.723 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.789 3.529 1.941 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.816 3.291 2.763 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.682 2.769 3.105 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.934 2.652 3.558 1.00 0.00 N flip ATOM 0 H HIS A 18 5.087 3.318 -0.675 1.00 0.00 H new ATOM 0 HA HIS A 18 7.618 4.642 -1.230 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.647 5.171 1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.069 5.533 0.413 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.884 3.349 2.910 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.783 2.363 3.545 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.191 2.141 4.403 1.00 0.00 H new ATOM 302 N LEU A 19 7.392 1.709 0.178 1.00 0.00 N ATOM 303 CA LEU A 19 8.142 0.486 0.438 1.00 0.00 C ATOM 304 C LEU A 19 8.984 0.210 -0.782 1.00 0.00 C ATOM 305 O LEU A 19 10.102 -0.295 -0.695 1.00 0.00 O ATOM 306 CB LEU A 19 7.192 -0.695 0.645 1.00 0.00 C ATOM 307 CG LEU A 19 7.223 -1.158 2.099 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.372 0.044 3.037 1.00 0.00 C ATOM 309 CD2 LEU A 19 5.920 -1.888 2.410 1.00 0.00 C ATOM 0 H LEU A 19 6.393 1.652 0.374 1.00 0.00 H new ATOM 0 HA LEU A 19 8.749 0.608 1.335 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.177 -0.405 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.477 -1.518 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 19 8.073 -1.824 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.393 -0.301 4.071 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.300 0.569 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.529 0.721 2.897 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.930 -2.224 3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.079 -1.212 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.819 -2.750 1.750 1.00 0.00 H new ATOM 321 N ALA A 20 8.421 0.578 -1.922 1.00 0.00 N ATOM 322 CA ALA A 20 9.116 0.397 -3.192 1.00 0.00 C ATOM 323 C ALA A 20 10.334 1.283 -3.213 1.00 0.00 C ATOM 324 O ALA A 20 11.464 0.805 -3.273 1.00 0.00 O ATOM 325 CB ALA A 20 8.213 0.742 -4.376 1.00 0.00 C ATOM 0 H ALA A 20 7.495 0.999 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 20 9.405 -0.650 -3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.762 0.596 -5.307 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.337 0.094 -4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.896 1.782 -4.301 1.00 0.00 H new ATOM 331 N LEU A 21 10.098 2.578 -3.134 1.00 0.00 N ATOM 332 CA LEU A 21 11.192 3.536 -3.115 1.00 0.00 C ATOM 333 C LEU A 21 12.210 3.110 -2.074 1.00 0.00 C ATOM 334 O LEU A 21 13.409 3.030 -2.348 1.00 0.00 O ATOM 335 CB LEU A 21 10.669 4.935 -2.774 1.00 0.00 C ATOM 336 CG LEU A 21 9.705 5.409 -3.863 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.255 6.837 -3.550 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.422 5.378 -5.215 1.00 0.00 C ATOM 0 H LEU A 21 9.167 2.991 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 21 11.657 3.565 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.162 4.918 -1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.502 5.632 -2.684 1.00 0.00 H new ATOM 0 HG LEU A 21 8.834 4.755 -3.899 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.568 7.180 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.752 6.856 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.124 7.494 -3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.740 5.715 -5.996 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.290 6.037 -5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.747 4.360 -5.431 1.00 0.00 H new ATOM 350 N ALA A 22 11.710 2.829 -0.886 1.00 0.00 N ATOM 351 CA ALA A 22 12.564 2.395 0.217 1.00 0.00 C ATOM 352 C ALA A 22 13.441 1.232 -0.215 1.00 0.00 C ATOM 353 O ALA A 22 14.605 1.137 0.172 1.00 0.00 O ATOM 354 CB ALA A 22 11.714 1.977 1.414 1.00 0.00 C ATOM 0 H ALA A 22 10.719 2.892 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 22 13.200 3.232 0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.364 1.656 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.110 2.822 1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.060 1.154 1.126 1.00 0.00 H new ATOM 360 N LEU A 23 12.872 0.357 -1.028 1.00 0.00 N ATOM 361 CA LEU A 23 13.604 -0.799 -1.532 1.00 0.00 C ATOM 362 C LEU A 23 14.430 -0.389 -2.736 1.00 0.00 C ATOM 363 O LEU A 23 15.642 -0.607 -2.784 1.00 0.00 O ATOM 364 CB LEU A 23 12.633 -1.912 -1.942 1.00 0.00 C ATOM 365 CG LEU A 23 12.595 -2.991 -0.862 1.00 0.00 C ATOM 366 CD1 LEU A 23 11.542 -2.634 0.189 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.231 -4.331 -1.498 1.00 0.00 C ATOM 0 H LEU A 23 11.908 0.423 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 23 14.256 -1.171 -0.742 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.635 -1.499 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.944 -2.347 -2.892 1.00 0.00 H new ATOM 0 HG LEU A 23 13.574 -3.059 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.518 -3.407 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.793 -1.676 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.563 -2.564 -0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.203 -5.103 -0.729 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.252 -4.255 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.978 -4.593 -2.248 1.00 0.00 H new