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= -5.02! C(o=-5!,f=-7.1!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -10.4! C(o=-12!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.376 -0.956 -2.614 1.00 0.00 N ATOM 154 CA HIS A 10 -4.296 -0.158 -3.192 1.00 0.00 C ATOM 155 C HIS A 10 -3.471 0.377 -2.048 1.00 0.00 C ATOM 156 O HIS A 10 -2.255 0.502 -2.120 1.00 0.00 O ATOM 157 CB HIS A 10 -4.869 1.008 -3.979 1.00 0.00 C ATOM 158 CG HIS A 10 -4.986 0.644 -5.430 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.923 0.768 -6.311 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.038 0.178 -6.174 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.356 0.387 -7.525 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.643 0.014 -7.498 1.00 0.00 N ATOM 0 HA HIS A 10 -3.694 -0.768 -3.865 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.848 1.277 -3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.228 1.883 -3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.026 -0.031 -5.790 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.742 0.382 -8.413 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.210 -0.318 -8.278 1.00 0.00 H new ATOM 171 N HIS A 11 -4.185 0.643 -0.974 1.00 0.00 N ATOM 172 CA HIS A 11 -3.598 1.110 0.260 1.00 0.00 C ATOM 173 C HIS A 11 -2.306 0.364 0.516 1.00 0.00 C ATOM 174 O HIS A 11 -1.274 0.942 0.856 1.00 0.00 O ATOM 175 CB HIS A 11 -4.572 0.780 1.382 1.00 0.00 C ATOM 176 CG HIS A 11 -5.288 2.027 1.840 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.359 2.391 3.180 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.963 3.005 1.153 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.051 3.544 3.250 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.438 3.964 2.043 1.00 0.00 N ATOM 0 H HIS A 11 -5.199 0.539 -0.935 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.398 2.180 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.297 0.042 1.038 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.035 0.333 2.219 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.104 3.027 0.083 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.267 4.066 4.171 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.968 4.807 1.821 1.00 0.00 H new ATOM 189 N LEU A 12 -2.395 -0.932 0.322 1.00 0.00 N ATOM 190 CA LEU A 12 -1.262 -1.815 0.507 1.00 0.00 C ATOM 191 C LEU A 12 -0.246 -1.509 -0.559 1.00 0.00 C ATOM 192 O LEU A 12 0.936 -1.292 -0.284 1.00 0.00 O ATOM 193 CB LEU A 12 -1.705 -3.275 0.387 1.00 0.00 C ATOM 194 CG LEU A 12 -2.936 -3.529 1.271 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.576 -4.871 0.895 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.520 -3.564 2.750 1.00 0.00 C ATOM 0 H LEU A 12 -3.251 -1.404 0.032 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.833 -1.663 1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.940 -3.507 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.891 -3.936 0.685 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.655 -2.725 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.448 -5.047 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.882 -4.848 -0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.853 -5.673 1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.398 -3.744 3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.795 -4.363 2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.072 -2.609 3.025 1.00 0.00 H new ATOM 208 N ALA A 13 -0.741 -1.458 -1.778 1.00 0.00 N ATOM 209 CA ALA A 13 0.108 -1.139 -2.917 1.00 0.00 C ATOM 210 C ALA A 13 0.794 0.191 -2.661 1.00 0.00 C ATOM 211 O ALA A 13 1.914 0.437 -3.113 1.00 0.00 O ATOM 212 CB ALA A 13 -0.721 -1.056 -4.199 1.00 0.00 C ATOM 0 H ALA A 13 -1.719 -1.631 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 13 0.853 -1.925 -3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.069 -0.817 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.209 -2.014 -4.380 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.477 -0.278 -4.094 1.00 0.00 H new ATOM 218 N HIS A 14 0.104 1.040 -1.915 1.00 0.00 N ATOM 219 CA HIS A 14 0.617 2.355 -1.567 1.00 0.00 C ATOM 220 C HIS A 14 1.739 2.210 -0.556 1.00 0.00 C ATOM 221 O HIS A 14 2.830 2.751 -0.727 1.00 0.00 O ATOM 222 CB HIS A 14 -0.528 3.212 -1.031 1.00 0.00 C ATOM 223 CG HIS A 14 -0.124 3.968 0.207 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.899 4.901 0.205 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.611 3.944 1.490 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.997 5.395 1.453 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.098 4.849 2.276 1.00 0.00 N ATOM 0 H HIS A 14 -0.821 0.838 -1.536 1.00 0.00 H new ATOM 0 HA HIS A 14 1.027 2.851 -2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.847 3.916 -1.800 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.384 2.576 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.420 3.319 1.837 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.716 6.143 1.753 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.040 5.051 3.266 1.00 0.00 H new ATOM 236 N LEU A 15 1.487 1.427 0.470 1.00 0.00 N ATOM 237 CA LEU A 15 2.517 1.166 1.458 1.00 0.00 C ATOM 238 C LEU A 15 3.666 0.554 0.717 1.00 0.00 C ATOM 239 O LEU A 15 4.836 0.748 1.036 1.00 0.00 O ATOM 240 CB LEU A 15 2.029 0.155 2.495 1.00 0.00 C ATOM 241 CG LEU A 15 1.319 0.826 3.679 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.235 2.344 3.500 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.093 0.253 3.794 1.00 0.00 C ATOM 0 H LEU A 15 0.594 0.965 0.643 1.00 0.00 H new ATOM 0 HA LEU A 15 2.788 2.088 1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.348 -0.550 2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.878 -0.422 2.863 1.00 0.00 H new ATOM 0 HG LEU A 15 1.893 0.626 4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.726 2.784 4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.241 2.758 3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.678 2.573 2.591 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.609 0.722 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.642 0.451 2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.037 -0.823 3.959 1.00 0.00 H new ATOM 255 N ALA A 16 3.285 -0.184 -0.291 1.00 0.00 N ATOM 256 CA ALA A 16 4.255 -0.854 -1.137 1.00 0.00 C ATOM 257 C ALA A 16 4.970 0.171 -1.998 1.00 0.00 C ATOM 258 O ALA A 16 6.136 0.003 -2.348 1.00 0.00 O ATOM 259 CB ALA A 16 3.565 -1.888 -2.027 1.00 0.00 C ATOM 0 H ALA A 16 2.312 -0.341 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 16 4.979 -1.368 -0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.307 -2.381 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.067 -2.630 -1.403 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.828 -1.391 -2.658 1.00 0.00 H new ATOM 265 N LEU A 17 4.256 1.233 -2.338 1.00 0.00 N ATOM 266 CA LEU A 17 4.814 2.293 -3.166 1.00 0.00 C ATOM 267 C LEU A 17 6.039 2.899 -2.512 1.00 0.00 C ATOM 268 O LEU A 17 7.088 3.026 -3.143 1.00 0.00 O ATOM 269 CB LEU A 17 3.740 3.364 -3.442 1.00 0.00 C ATOM 270 CG LEU A 17 4.288 4.791 -3.268 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.729 5.682 -4.381 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.843 5.349 -1.914 1.00 0.00 C ATOM 0 H LEU A 17 3.288 1.385 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 17 5.129 1.867 -4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.360 3.243 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.898 3.215 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 17 5.377 4.771 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.113 6.695 -4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.034 5.288 -5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.641 5.698 -4.322 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.232 6.360 -1.792 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.754 5.371 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.226 4.714 -1.115 1.00 0.00 H new ATOM 284 N HIS A 18 5.929 3.272 -1.255 1.00 0.00 N ATOM 285 CA HIS A 18 7.086 3.851 -0.590 1.00 0.00 C ATOM 286 C HIS A 18 8.074 2.757 -0.306 1.00 0.00 C ATOM 287 O HIS A 18 9.273 2.893 -0.556 1.00 0.00 O ATOM 288 CB HIS A 18 6.692 4.592 0.674 1.00 0.00 C ATOM 289 CG HIS A 18 6.180 3.658 1.721 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.925 3.185 1.965 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.990 3.135 2.715 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.942 2.377 3.100 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.212 2.384 3.511 1.00 0.00 N flip ATOM 0 H HIS A 18 5.086 3.191 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 18 7.546 4.591 -1.245 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.553 5.136 1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.926 5.332 0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.051 3.301 2.829 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.109 1.858 3.550 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.550 1.880 4.331 1.00 0.00 H new ATOM 302 N LEU A 19 7.543 1.647 0.156 1.00 0.00 N ATOM 303 CA LEU A 19 8.372 0.476 0.405 1.00 0.00 C ATOM 304 C LEU A 19 9.198 0.239 -0.838 1.00 0.00 C ATOM 305 O LEU A 19 10.337 -0.232 -0.788 1.00 0.00 O ATOM 306 CB LEU A 19 7.502 -0.754 0.654 1.00 0.00 C ATOM 307 CG LEU A 19 7.697 -1.261 2.078 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.180 -1.558 2.336 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.209 -0.202 3.064 1.00 0.00 C ATOM 0 H LEU A 19 6.553 1.525 0.367 1.00 0.00 H new ATOM 0 HA LEU A 19 8.998 0.643 1.282 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.454 -0.505 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.759 -1.539 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 19 7.125 -2.179 2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.307 -1.919 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.526 -2.319 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.763 -0.647 2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.348 -0.563 4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.779 0.716 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.152 -0.003 2.890 1.00 0.00 H new ATOM 321 N ALA A 20 8.595 0.604 -1.958 1.00 0.00 N ATOM 322 CA ALA A 20 9.248 0.473 -3.256 1.00 0.00 C ATOM 323 C ALA A 20 10.432 1.411 -3.287 1.00 0.00 C ATOM 324 O ALA A 20 11.581 0.989 -3.411 1.00 0.00 O ATOM 325 CB ALA A 20 8.286 0.843 -4.389 1.00 0.00 C ATOM 0 H ALA A 20 7.653 0.994 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 20 9.565 -0.560 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.795 0.738 -5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.421 0.180 -4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.957 1.875 -4.264 1.00 0.00 H new ATOM 331 N LEU A 21 10.136 2.691 -3.143 1.00 0.00 N ATOM 332 CA LEU A 21 11.180 3.705 -3.123 1.00 0.00 C ATOM 333 C LEU A 21 12.221 3.299 -2.101 1.00 0.00 C ATOM 334 O LEU A 21 13.426 3.378 -2.347 1.00 0.00 O ATOM 335 CB LEU A 21 10.601 5.071 -2.745 1.00 0.00 C ATOM 336 CG LEU A 21 10.157 5.834 -4.005 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.360 6.055 -4.931 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.085 5.033 -4.753 1.00 0.00 C ATOM 0 H LEU A 21 9.188 3.053 -3.039 1.00 0.00 H new ATOM 0 HA LEU A 21 11.626 3.784 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.752 4.940 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.348 5.652 -2.205 1.00 0.00 H new ATOM 0 HG LEU A 21 9.745 6.798 -3.705 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.039 6.596 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.120 6.636 -4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.777 5.091 -5.222 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.777 5.581 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.492 4.065 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.223 4.883 -4.103 1.00 0.00 H new ATOM 350 N ALA A 22 11.729 2.840 -0.962 1.00 0.00 N ATOM 351 CA ALA A 22 12.599 2.379 0.107 1.00 0.00 C ATOM 352 C ALA A 22 13.482 1.270 -0.430 1.00 0.00 C ATOM 353 O ALA A 22 14.682 1.233 -0.170 1.00 0.00 O ATOM 354 CB ALA A 22 11.774 1.863 1.290 1.00 0.00 C ATOM 0 H ALA A 22 10.732 2.777 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 22 13.212 3.209 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.444 1.523 2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.142 2.666 1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.148 1.033 0.962 1.00 0.00 H new ATOM 360 N LEU A 23 12.876 0.384 -1.207 1.00 0.00 N ATOM 361 CA LEU A 23 13.616 -0.713 -1.815 1.00 0.00 C ATOM 362 C LEU A 23 14.567 -0.141 -2.844 1.00 0.00 C ATOM 363 O LEU A 23 15.765 -0.419 -2.825 1.00 0.00 O ATOM 364 CB LEU A 23 12.661 -1.695 -2.495 1.00 0.00 C ATOM 365 CG LEU A 23 13.410 -2.986 -2.855 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.528 -3.891 -1.621 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.650 -3.733 -3.955 1.00 0.00 C ATOM 0 H LEU A 23 11.881 0.402 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 23 14.167 -1.248 -1.042 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.826 -1.921 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.242 -1.244 -3.395 1.00 0.00 H new ATOM 0 HG LEU A 23 14.408 -2.726 -3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.061 -4.803 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.075 -3.368 -0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.532 -4.146 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.184 -4.649 -4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.650 -3.982 -3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.575 -3.100 -4.839 1.00 0.00 H new