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= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 14 HIS : no HD1:sc= -5.04! C(o=-5!,f=-6.1!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -10.5! C(o=-12!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.226 -0.851 -2.667 1.00 0.00 N ATOM 154 CA HIS A 10 -4.241 0.143 -3.079 1.00 0.00 C ATOM 155 C HIS A 10 -3.532 0.617 -1.838 1.00 0.00 C ATOM 156 O HIS A 10 -2.323 0.845 -1.823 1.00 0.00 O ATOM 157 CB HIS A 10 -4.915 1.333 -3.750 1.00 0.00 C ATOM 158 CG HIS A 10 -5.158 1.035 -5.203 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.295 2.042 -6.143 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.290 -0.146 -5.898 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.503 1.458 -7.338 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.508 0.125 -7.246 1.00 0.00 N ATOM 0 HA HIS A 10 -3.548 -0.301 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.859 1.554 -3.253 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.288 2.219 -3.652 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.233 -1.133 -5.463 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.648 2.001 -8.260 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.642 -0.548 -8.000 1.00 0.00 H new ATOM 171 N HIS A 11 -4.325 0.714 -0.789 1.00 0.00 N ATOM 172 CA HIS A 11 -3.843 1.104 0.516 1.00 0.00 C ATOM 173 C HIS A 11 -2.516 0.430 0.794 1.00 0.00 C ATOM 174 O HIS A 11 -1.588 1.036 1.334 1.00 0.00 O ATOM 175 CB HIS A 11 -4.866 0.637 1.542 1.00 0.00 C ATOM 176 CG HIS A 11 -5.568 1.823 2.131 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.243 2.334 3.379 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.588 2.608 1.656 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.055 3.383 3.610 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.893 3.595 2.589 1.00 0.00 N ATOM 0 H HIS A 11 -5.326 0.523 -0.821 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.706 2.184 0.564 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.589 -0.029 1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.372 0.067 2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.080 2.480 0.703 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.033 3.980 4.510 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.603 4.323 2.511 1.00 0.00 H new ATOM 189 N LEU A 12 -2.442 -0.829 0.399 1.00 0.00 N ATOM 190 CA LEU A 12 -1.231 -1.613 0.581 1.00 0.00 C ATOM 191 C LEU A 12 -0.273 -1.319 -0.552 1.00 0.00 C ATOM 192 O LEU A 12 0.919 -1.093 -0.337 1.00 0.00 O ATOM 193 CB LEU A 12 -1.559 -3.110 0.602 1.00 0.00 C ATOM 194 CG LEU A 12 -1.884 -3.557 2.030 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.591 -3.647 2.846 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.835 -2.551 2.690 1.00 0.00 C ATOM 0 H LEU A 12 -3.207 -1.332 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.774 -1.344 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.406 -3.314 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.714 -3.681 0.217 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.364 -4.535 1.996 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.824 -3.965 3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.081 -4.370 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.109 -2.670 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.061 -2.876 3.705 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.362 -1.569 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.758 -2.491 2.114 1.00 0.00 H new ATOM 208 N ALA A 13 -0.818 -1.294 -1.755 1.00 0.00 N ATOM 209 CA ALA A 13 -0.018 -0.994 -2.939 1.00 0.00 C ATOM 210 C ALA A 13 0.706 0.318 -2.703 1.00 0.00 C ATOM 211 O ALA A 13 1.809 0.547 -3.197 1.00 0.00 O ATOM 212 CB ALA A 13 -0.909 -0.880 -4.180 1.00 0.00 C ATOM 0 H ALA A 13 -1.804 -1.476 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 13 0.697 -1.799 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.293 -0.656 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.434 -1.822 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.635 -0.080 -4.034 1.00 0.00 H new ATOM 218 N HIS A 14 0.056 1.160 -1.917 1.00 0.00 N ATOM 219 CA HIS A 14 0.592 2.457 -1.555 1.00 0.00 C ATOM 220 C HIS A 14 1.718 2.272 -0.567 1.00 0.00 C ATOM 221 O HIS A 14 2.822 2.784 -0.751 1.00 0.00 O ATOM 222 CB HIS A 14 -0.521 3.306 -0.952 1.00 0.00 C ATOM 223 CG HIS A 14 -0.005 4.161 0.174 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.060 5.033 0.021 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.414 4.284 1.476 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.256 5.642 1.208 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.382 5.221 2.130 1.00 0.00 N ATOM 0 H HIS A 14 -0.859 0.961 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.982 2.964 -2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.956 3.941 -1.724 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.317 2.659 -0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.229 3.738 1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.024 6.379 1.392 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.314 5.522 3.102 1.00 0.00 H new ATOM 236 N LEU A 15 1.454 1.494 0.460 1.00 0.00 N ATOM 237 CA LEU A 15 2.483 1.206 1.429 1.00 0.00 C ATOM 238 C LEU A 15 3.614 0.594 0.666 1.00 0.00 C ATOM 239 O LEU A 15 4.792 0.796 0.953 1.00 0.00 O ATOM 240 CB LEU A 15 1.993 0.184 2.453 1.00 0.00 C ATOM 241 CG LEU A 15 1.215 0.855 3.592 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.718 2.244 3.184 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.008 -0.013 3.929 1.00 0.00 C ATOM 0 H LEU A 15 0.551 1.057 0.642 1.00 0.00 H new ATOM 0 HA LEU A 15 2.770 2.115 1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.356 -0.550 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.845 -0.358 2.863 1.00 0.00 H new ATOM 0 HG LEU A 15 1.878 0.963 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.171 2.693 4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.570 2.874 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.059 2.155 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.558 0.449 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.629 -0.108 3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.346 -1.001 4.241 1.00 0.00 H new ATOM 255 N ALA A 16 3.206 -0.155 -0.329 1.00 0.00 N ATOM 256 CA ALA A 16 4.147 -0.832 -1.202 1.00 0.00 C ATOM 257 C ALA A 16 4.893 0.189 -2.038 1.00 0.00 C ATOM 258 O ALA A 16 6.058 0.000 -2.376 1.00 0.00 O ATOM 259 CB ALA A 16 3.417 -1.817 -2.122 1.00 0.00 C ATOM 0 H ALA A 16 2.225 -0.315 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 16 4.854 -1.388 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.140 -2.315 -2.769 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.897 -2.561 -1.519 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.694 -1.277 -2.734 1.00 0.00 H new ATOM 265 N LEU A 17 4.213 1.272 -2.372 1.00 0.00 N ATOM 266 CA LEU A 17 4.814 2.327 -3.178 1.00 0.00 C ATOM 267 C LEU A 17 6.063 2.864 -2.503 1.00 0.00 C ATOM 268 O LEU A 17 7.123 2.965 -3.128 1.00 0.00 O ATOM 269 CB LEU A 17 3.782 3.449 -3.442 1.00 0.00 C ATOM 270 CG LEU A 17 4.403 4.852 -3.276 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.911 5.767 -4.404 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.989 5.455 -1.924 1.00 0.00 C ATOM 0 H LEU A 17 3.246 1.446 -2.099 1.00 0.00 H new ATOM 0 HA LEU A 17 5.113 1.913 -4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.383 3.345 -4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.943 3.340 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 17 5.489 4.765 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.350 6.758 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.208 5.350 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 5.844 -4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.432 6.445 -1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.903 5.537 -1.879 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.338 4.811 -1.116 1.00 0.00 H new ATOM 284 N HIS A 18 5.961 3.194 -1.233 1.00 0.00 N ATOM 285 CA HIS A 18 7.140 3.697 -0.541 1.00 0.00 C ATOM 286 C HIS A 18 8.055 2.546 -0.250 1.00 0.00 C ATOM 287 O HIS A 18 9.255 2.607 -0.504 1.00 0.00 O ATOM 288 CB HIS A 18 6.771 4.454 0.721 1.00 0.00 C ATOM 289 CG HIS A 18 6.147 3.565 1.748 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.840 3.243 1.983 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.883 2.935 2.733 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.757 2.424 3.108 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.019 2.268 3.519 1.00 0.00 N flip ATOM 0 H HIS A 18 5.112 3.129 -0.672 1.00 0.00 H new ATOM 0 HA HIS A 18 7.655 4.412 -1.182 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.664 4.918 1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.080 5.259 0.471 1.00 0.00 H new ATOM 0 HD1 HIS A 18 4.047 3.554 1.422 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.956 2.971 2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.865 2.006 3.552 1.00 0.00 H new ATOM 302 N LEU A 19 7.468 1.474 0.232 1.00 0.00 N ATOM 303 CA LEU A 19 8.234 0.265 0.492 1.00 0.00 C ATOM 304 C LEU A 19 9.052 -0.033 -0.746 1.00 0.00 C ATOM 305 O LEU A 19 10.164 -0.557 -0.681 1.00 0.00 O ATOM 306 CB LEU A 19 7.308 -0.924 0.751 1.00 0.00 C ATOM 307 CG LEU A 19 7.500 -1.438 2.171 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.987 -1.664 2.453 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.950 -0.413 3.163 1.00 0.00 C ATOM 0 H LEU A 19 6.474 1.409 0.452 1.00 0.00 H new ATOM 0 HA LEU A 19 8.862 0.417 1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.270 -0.626 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.517 -1.720 0.037 1.00 0.00 H new ATOM 0 HG LEU A 19 6.967 -2.382 2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.112 -2.032 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.383 -2.398 1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.526 -0.724 2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.087 -0.781 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.482 0.531 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.888 -0.257 2.974 1.00 0.00 H new ATOM 321 N ALA A 20 8.465 0.326 -1.871 1.00 0.00 N ATOM 322 CA ALA A 20 9.111 0.122 -3.160 1.00 0.00 C ATOM 323 C ALA A 20 10.232 1.122 -3.317 1.00 0.00 C ATOM 324 O ALA A 20 11.402 0.757 -3.442 1.00 0.00 O ATOM 325 CB ALA A 20 8.109 0.293 -4.303 1.00 0.00 C ATOM 0 H ALA A 20 7.543 0.760 -1.922 1.00 0.00 H new ATOM 0 HA ALA A 20 9.507 -0.893 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.614 0.136 -5.256 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.305 -0.435 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.693 1.300 -4.274 1.00 0.00 H new ATOM 331 N LEU A 21 9.870 2.385 -3.294 1.00 0.00 N ATOM 332 CA LEU A 21 10.856 3.444 -3.414 1.00 0.00 C ATOM 333 C LEU A 21 11.984 3.182 -2.434 1.00 0.00 C ATOM 334 O LEU A 21 13.161 3.310 -2.765 1.00 0.00 O ATOM 335 CB LEU A 21 10.208 4.793 -3.113 1.00 0.00 C ATOM 336 CG LEU A 21 9.918 5.543 -4.420 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.230 6.054 -5.026 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.216 4.610 -5.418 1.00 0.00 C ATOM 0 H LEU A 21 8.907 2.706 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 21 11.251 3.464 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.282 4.644 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.867 5.389 -2.481 1.00 0.00 H new ATOM 0 HG LEU A 21 9.266 6.389 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.019 6.586 -5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.717 6.730 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.888 5.210 -5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.014 5.151 -6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.858 3.755 -5.631 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.276 4.260 -4.990 1.00 0.00 H new ATOM 350 N ALA A 22 11.593 2.792 -1.231 1.00 0.00 N ATOM 351 CA ALA A 22 12.544 2.480 -0.173 1.00 0.00 C ATOM 352 C ALA A 22 13.513 1.409 -0.638 1.00 0.00 C ATOM 353 O ALA A 22 14.711 1.478 -0.372 1.00 0.00 O ATOM 354 CB ALA A 22 11.804 1.993 1.074 1.00 0.00 C ATOM 0 H ALA A 22 10.616 2.683 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 22 13.101 3.385 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.525 1.763 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.126 2.772 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.233 1.097 0.831 1.00 0.00 H new ATOM 360 N LEU A 23 12.981 0.425 -1.341 1.00 0.00 N ATOM 361 CA LEU A 23 13.797 -0.671 -1.862 1.00 0.00 C ATOM 362 C LEU A 23 14.909 -0.120 -2.741 1.00 0.00 C ATOM 363 O LEU A 23 16.050 -0.588 -2.710 1.00 0.00 O ATOM 364 CB LEU A 23 12.919 -1.612 -2.693 1.00 0.00 C ATOM 365 CG LEU A 23 13.212 -3.069 -2.321 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.201 -3.989 -3.018 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.631 -3.435 -2.770 1.00 0.00 C ATOM 0 H LEU A 23 11.989 0.357 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 23 14.235 -1.216 -1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.866 -1.389 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.107 -1.455 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 23 13.129 -3.192 -1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.410 -5.026 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.192 -3.729 -2.699 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.282 -3.867 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.840 -4.472 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.714 -3.312 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.349 -2.782 -2.274 1.00 0.00 H new