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=-0.000778 X(o=-0.00078,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= -2.83! C(o=-2.8!,f=-4.4!) USER MOD Single : A 18 HIS : no HE2:sc= -13.3! C(o=-13!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.321 -1.045 -2.574 1.00 0.00 N ATOM 154 CA HIS A 10 -4.544 0.174 -2.840 1.00 0.00 C ATOM 155 C HIS A 10 -3.740 0.518 -1.609 1.00 0.00 C ATOM 156 O HIS A 10 -2.558 0.863 -1.671 1.00 0.00 O ATOM 157 CB HIS A 10 -5.481 1.338 -3.151 1.00 0.00 C ATOM 158 CG HIS A 10 -5.697 1.448 -4.633 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.747 2.673 -5.277 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.883 0.500 -5.611 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.956 2.438 -6.584 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.049 1.129 -6.843 1.00 0.00 N ATOM 0 HA HIS A 10 -3.888 0.001 -3.693 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.436 1.190 -2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.059 2.267 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.898 -0.568 -5.449 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.039 3.211 -7.333 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.207 0.686 -7.748 1.00 0.00 H new ATOM 171 N HIS A 11 -4.424 0.377 -0.496 1.00 0.00 N ATOM 172 CA HIS A 11 -3.869 0.602 0.820 1.00 0.00 C ATOM 173 C HIS A 11 -2.462 0.046 0.904 1.00 0.00 C ATOM 174 O HIS A 11 -1.535 0.684 1.401 1.00 0.00 O ATOM 175 CB HIS A 11 -4.761 -0.142 1.798 1.00 0.00 C ATOM 176 CG HIS A 11 -5.647 0.830 2.514 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.477 1.134 3.854 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.714 1.580 2.088 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.420 2.033 4.186 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.204 2.338 3.147 1.00 0.00 N ATOM 0 H HIS A 11 -5.404 0.096 -0.480 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.824 1.668 1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.366 -0.877 1.267 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.151 -0.690 2.516 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.113 1.582 1.084 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.531 2.457 5.173 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.991 2.986 3.133 1.00 0.00 H new ATOM 189 N LEU A 12 -2.333 -1.157 0.402 1.00 0.00 N ATOM 190 CA LEU A 12 -1.055 -1.845 0.395 1.00 0.00 C ATOM 191 C LEU A 12 -0.178 -1.269 -0.694 1.00 0.00 C ATOM 192 O LEU A 12 1.000 -0.988 -0.483 1.00 0.00 O ATOM 193 CB LEU A 12 -1.261 -3.346 0.141 1.00 0.00 C ATOM 194 CG LEU A 12 -1.344 -4.107 1.468 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.045 -3.919 2.253 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.521 -3.582 2.296 1.00 0.00 C ATOM 0 H LEU A 12 -3.100 -1.688 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.576 -1.710 1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.175 -3.502 -0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.438 -3.736 -0.458 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.493 -5.167 1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.108 -4.462 3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.792 -4.302 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.108 -2.859 2.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.575 -4.127 3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.379 -2.520 2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.448 -3.724 1.741 1.00 0.00 H new ATOM 208 N ALA A 13 -0.772 -1.099 -1.858 1.00 0.00 N ATOM 209 CA ALA A 13 -0.052 -0.559 -3.007 1.00 0.00 C ATOM 210 C ALA A 13 0.586 0.773 -2.661 1.00 0.00 C ATOM 211 O ALA A 13 1.670 1.104 -3.145 1.00 0.00 O ATOM 212 CB ALA A 13 -0.996 -0.389 -4.197 1.00 0.00 C ATOM 0 H ALA A 13 -1.750 -1.325 -2.039 1.00 0.00 H new ATOM 0 HA ALA A 13 0.734 -1.264 -3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.443 0.015 -5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.419 -1.357 -4.467 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.800 0.296 -3.929 1.00 0.00 H new ATOM 218 N HIS A 14 -0.092 1.529 -1.821 1.00 0.00 N ATOM 219 CA HIS A 14 0.410 2.829 -1.399 1.00 0.00 C ATOM 220 C HIS A 14 1.623 2.647 -0.516 1.00 0.00 C ATOM 221 O HIS A 14 2.707 3.170 -0.780 1.00 0.00 O ATOM 222 CB HIS A 14 -0.687 3.579 -0.645 1.00 0.00 C ATOM 223 CG HIS A 14 -0.256 3.926 0.757 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.829 4.752 1.020 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.749 3.560 1.985 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.949 4.851 2.356 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.011 4.144 2.992 1.00 0.00 N ATOM 0 H HIS A 14 -0.991 1.269 -1.415 1.00 0.00 H new ATOM 0 HA HIS A 14 0.699 3.410 -2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.942 4.491 -1.184 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.588 2.967 -0.609 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.600 2.915 2.145 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.711 5.432 2.854 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.120 4.052 3.999 1.00 0.00 H new ATOM 236 N LEU A 15 1.428 1.875 0.519 1.00 0.00 N ATOM 237 CA LEU A 15 2.495 1.581 1.439 1.00 0.00 C ATOM 238 C LEU A 15 3.596 0.953 0.649 1.00 0.00 C ATOM 239 O LEU A 15 4.783 1.212 0.850 1.00 0.00 O ATOM 240 CB LEU A 15 1.968 0.586 2.469 1.00 0.00 C ATOM 241 CG LEU A 15 3.120 -0.057 3.241 1.00 0.00 C ATOM 242 CD1 LEU A 15 3.632 0.929 4.273 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.621 -1.320 3.949 1.00 0.00 C ATOM 0 H LEU A 15 0.536 1.436 0.747 1.00 0.00 H new ATOM 0 HA LEU A 15 2.855 2.476 1.947 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.298 1.094 3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.383 -0.186 1.969 1.00 0.00 H new ATOM 0 HG LEU A 15 3.922 -0.323 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.454 0.479 4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.983 1.831 3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.827 1.187 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.443 -1.778 4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.822 -1.057 4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.242 -2.026 3.210 1.00 0.00 H new ATOM 255 N ALA A 16 3.154 0.136 -0.260 1.00 0.00 N ATOM 256 CA ALA A 16 4.061 -0.576 -1.136 1.00 0.00 C ATOM 257 C ALA A 16 4.760 0.391 -2.069 1.00 0.00 C ATOM 258 O ALA A 16 5.909 0.183 -2.453 1.00 0.00 O ATOM 259 CB ALA A 16 3.301 -1.619 -1.955 1.00 0.00 C ATOM 0 H ALA A 16 2.166 -0.061 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 16 4.806 -1.080 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.996 -2.146 -2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.824 -2.332 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.540 -1.124 -2.558 1.00 0.00 H new ATOM 265 N LEU A 17 4.055 1.444 -2.435 1.00 0.00 N ATOM 266 CA LEU A 17 4.603 2.440 -3.337 1.00 0.00 C ATOM 267 C LEU A 17 5.886 3.016 -2.785 1.00 0.00 C ATOM 268 O LEU A 17 6.902 3.066 -3.485 1.00 0.00 O ATOM 269 CB LEU A 17 3.559 3.548 -3.603 1.00 0.00 C ATOM 270 CG LEU A 17 4.192 4.955 -3.555 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.633 5.802 -4.700 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.854 5.639 -2.224 1.00 0.00 C ATOM 0 H LEU A 17 3.103 1.632 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 17 4.841 1.960 -4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.101 3.389 -4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.762 3.482 -2.862 1.00 0.00 H new ATOM 0 HG LEU A 17 5.274 4.860 -3.651 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.079 6.796 -4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.870 5.328 -5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.551 5.886 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.305 6.631 -2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.772 5.730 -2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.244 5.043 -1.399 1.00 0.00 H new ATOM 284 N HIS A 18 5.859 3.444 -1.541 1.00 0.00 N ATOM 285 CA HIS A 18 7.076 4.004 -0.967 1.00 0.00 C ATOM 286 C HIS A 18 7.992 2.885 -0.578 1.00 0.00 C ATOM 287 O HIS A 18 9.204 2.938 -0.814 1.00 0.00 O ATOM 288 CB HIS A 18 6.761 4.890 0.208 1.00 0.00 C ATOM 289 CG HIS A 18 6.254 4.101 1.362 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.094 3.564 2.325 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.981 3.801 1.753 1.00 0.00 C ATOM 292 CE1 HIS A 18 6.316 2.978 3.251 1.00 0.00 C ATOM 293 NE2 HIS A 18 5.018 3.092 2.948 1.00 0.00 N ATOM 0 H HIS A 18 5.047 3.421 -0.924 1.00 0.00 H new ATOM 0 HA HIS A 18 7.573 4.628 -1.710 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.657 5.436 0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.017 5.632 -0.083 1.00 0.00 H new ATOM 0 HD1 HIS A 18 8.113 3.606 2.330 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.084 4.073 1.217 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.692 2.477 4.131 1.00 0.00 H new ATOM 302 N LEU A 19 7.401 1.848 -0.027 1.00 0.00 N ATOM 303 CA LEU A 19 8.176 0.673 0.329 1.00 0.00 C ATOM 304 C LEU A 19 9.003 0.306 -0.879 1.00 0.00 C ATOM 305 O LEU A 19 10.140 -0.154 -0.773 1.00 0.00 O ATOM 306 CB LEU A 19 7.266 -0.508 0.676 1.00 0.00 C ATOM 307 CG LEU A 19 7.531 -0.970 2.105 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.040 -1.096 2.351 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.935 0.044 3.084 1.00 0.00 C ATOM 0 H LEU A 19 6.404 1.790 0.183 1.00 0.00 H new ATOM 0 HA LEU A 19 8.793 0.892 1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.221 -0.217 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.442 -1.329 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 19 7.067 -1.945 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.215 -1.427 3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.462 -1.823 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.516 -0.128 2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.123 -0.284 4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.397 1.018 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.860 0.120 2.919 1.00 0.00 H new ATOM 321 N ALA A 20 8.408 0.561 -2.035 1.00 0.00 N ATOM 322 CA ALA A 20 9.081 0.292 -3.300 1.00 0.00 C ATOM 323 C ALA A 20 10.331 1.135 -3.366 1.00 0.00 C ATOM 324 O ALA A 20 11.445 0.628 -3.496 1.00 0.00 O ATOM 325 CB ALA A 20 8.177 0.637 -4.482 1.00 0.00 C ATOM 0 H ALA A 20 7.469 0.950 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 20 9.327 -0.768 -3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.701 0.428 -5.414 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.269 0.036 -4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.914 1.694 -4.443 1.00 0.00 H new ATOM 331 N LEU A 21 10.128 2.429 -3.247 1.00 0.00 N ATOM 332 CA LEU A 21 11.235 3.365 -3.258 1.00 0.00 C ATOM 333 C LEU A 21 12.260 2.922 -2.228 1.00 0.00 C ATOM 334 O LEU A 21 13.464 2.921 -2.482 1.00 0.00 O ATOM 335 CB LEU A 21 10.737 4.774 -2.913 1.00 0.00 C ATOM 336 CG LEU A 21 10.339 5.521 -4.191 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.299 4.704 -4.964 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.741 6.883 -3.821 1.00 0.00 C ATOM 0 H LEU A 21 9.209 2.858 -3.142 1.00 0.00 H new ATOM 0 HA LEU A 21 11.686 3.385 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.883 4.711 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.517 5.325 -2.388 1.00 0.00 H new ATOM 0 HG LEU A 21 11.222 5.665 -4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.018 5.238 -5.872 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.721 3.735 -5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.416 4.557 -4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.458 7.415 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.860 6.736 -3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.480 7.468 -3.273 1.00 0.00 H new ATOM 350 N ALA A 22 11.755 2.534 -1.066 1.00 0.00 N ATOM 351 CA ALA A 22 12.610 2.076 0.025 1.00 0.00 C ATOM 352 C ALA A 22 13.556 0.983 -0.449 1.00 0.00 C ATOM 353 O ALA A 22 14.732 0.965 -0.079 1.00 0.00 O ATOM 354 CB ALA A 22 11.755 1.550 1.183 1.00 0.00 C ATOM 0 H ALA A 22 10.758 2.526 -0.852 1.00 0.00 H new ATOM 0 HA ALA A 22 13.202 2.924 0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.404 1.211 1.990 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.107 2.347 1.548 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.144 0.717 0.835 1.00 0.00 H new ATOM 360 N LEU A 23 13.042 0.076 -1.266 1.00 0.00 N ATOM 361 CA LEU A 23 13.863 -1.016 -1.787 1.00 0.00 C ATOM 362 C LEU A 23 15.008 -0.437 -2.603 1.00 0.00 C ATOM 363 O LEU A 23 16.177 -0.793 -2.422 1.00 0.00 O ATOM 364 CB LEU A 23 13.026 -1.954 -2.672 1.00 0.00 C ATOM 365 CG LEU A 23 12.550 -3.157 -1.851 1.00 0.00 C ATOM 366 CD1 LEU A 23 11.419 -2.728 -0.920 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.047 -4.249 -2.798 1.00 0.00 C ATOM 0 H LEU A 23 12.072 0.070 -1.582 1.00 0.00 H new ATOM 0 HA LEU A 23 14.255 -1.591 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.169 -1.417 -3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.620 -2.294 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 23 13.378 -3.542 -1.256 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.082 -3.585 -0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.778 -1.950 -0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.588 -2.342 -1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.708 -5.106 -2.217 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.219 -3.862 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.856 -4.557 -3.461 1.00 0.00 H new