USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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=-0.011) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -5.45! C(o=-6.3!,f=-5.4!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.54! C(o=-11!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -4.940 -1.218 -2.909 1.00 0.00 N ATOM 154 CA HIS A 10 -4.103 -0.069 -3.235 1.00 0.00 C ATOM 155 C HIS A 10 -3.538 0.465 -1.945 1.00 0.00 C ATOM 156 O HIS A 10 -2.387 0.886 -1.857 1.00 0.00 O ATOM 157 CB HIS A 10 -4.927 1.015 -3.917 1.00 0.00 C ATOM 158 CG HIS A 10 -4.739 0.911 -5.403 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.757 1.621 -6.074 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.384 0.163 -6.355 1.00 0.00 C ATOM 161 CE1 HIS A 10 -3.836 1.288 -7.377 1.00 0.00 C ATOM 162 NE2 HIS A 10 -4.812 0.401 -7.604 1.00 0.00 N ATOM 0 HA HIS A 10 -3.306 -0.369 -3.916 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.981 0.903 -3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.617 2.000 -3.566 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.209 -0.508 -6.166 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.190 1.688 -8.145 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.080 -0.012 -8.498 1.00 0.00 H new ATOM 171 N HIS A 11 -4.381 0.385 -0.939 1.00 0.00 N ATOM 172 CA HIS A 11 -4.033 0.789 0.403 1.00 0.00 C ATOM 173 C HIS A 11 -2.646 0.271 0.730 1.00 0.00 C ATOM 174 O HIS A 11 -1.799 0.971 1.293 1.00 0.00 O ATOM 175 CB HIS A 11 -5.043 0.146 1.341 1.00 0.00 C ATOM 176 CG HIS A 11 -5.986 1.183 1.864 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.608 2.105 2.822 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.296 1.450 1.571 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.677 2.881 3.076 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.735 2.526 2.335 1.00 0.00 N ATOM 0 H HIS A 11 -5.335 0.035 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.043 1.874 0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.598 -0.630 0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.526 -0.338 2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.897 0.908 0.856 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.682 3.691 3.790 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.662 2.952 2.332 1.00 0.00 H new ATOM 189 N LEU A 12 -2.425 -0.966 0.341 1.00 0.00 N ATOM 190 CA LEU A 12 -1.143 -1.607 0.558 1.00 0.00 C ATOM 191 C LEU A 12 -0.190 -1.155 -0.519 1.00 0.00 C ATOM 192 O LEU A 12 0.927 -0.726 -0.243 1.00 0.00 O ATOM 193 CB LEU A 12 -1.287 -3.128 0.497 1.00 0.00 C ATOM 194 CG LEU A 12 -2.344 -3.588 1.503 1.00 0.00 C ATOM 195 CD1 LEU A 12 -2.667 -5.067 1.261 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.815 -3.400 2.931 1.00 0.00 C ATOM 0 H LEU A 12 -3.117 -1.550 -0.128 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.766 -1.332 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.571 -3.436 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.331 -3.602 0.717 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.249 -2.994 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.420 -5.397 1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.049 -5.195 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.762 -5.662 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.570 -3.729 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.909 -3.991 3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.590 -2.347 3.100 1.00 0.00 H new ATOM 208 N ALA A 13 -0.666 -1.225 -1.748 1.00 0.00 N ATOM 209 CA ALA A 13 0.132 -0.789 -2.891 1.00 0.00 C ATOM 210 C ALA A 13 0.730 0.573 -2.574 1.00 0.00 C ATOM 211 O ALA A 13 1.825 0.914 -3.017 1.00 0.00 O ATOM 212 CB ALA A 13 -0.740 -0.694 -4.146 1.00 0.00 C ATOM 0 H ALA A 13 -1.594 -1.576 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 13 0.925 -1.512 -3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.130 -0.368 -4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.169 -1.671 -4.366 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.542 0.025 -3.978 1.00 0.00 H new ATOM 218 N HIS A 14 -0.008 1.329 -1.782 1.00 0.00 N ATOM 219 CA HIS A 14 0.423 2.650 -1.356 1.00 0.00 C ATOM 220 C HIS A 14 1.603 2.512 -0.422 1.00 0.00 C ATOM 221 O HIS A 14 2.688 3.036 -0.676 1.00 0.00 O ATOM 222 CB HIS A 14 -0.742 3.349 -0.667 1.00 0.00 C ATOM 223 CG HIS A 14 -0.256 4.246 0.437 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.623 4.343 1.754 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.747 5.183 0.249 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.138 5.324 2.382 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.947 5.800 1.429 1.00 0.00 N flip ATOM 0 H HIS A 14 -0.918 1.048 -1.417 1.00 0.00 H new ATOM 0 HA HIS A 14 0.733 3.247 -2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.302 3.935 -1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.428 2.606 -0.261 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.272 5.382 -0.674 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.087 5.634 3.415 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.632 6.541 1.578 1.00 0.00 H new ATOM 236 N LEU A 15 1.405 1.760 0.638 1.00 0.00 N ATOM 237 CA LEU A 15 2.490 1.519 1.570 1.00 0.00 C ATOM 238 C LEU A 15 3.615 0.937 0.774 1.00 0.00 C ATOM 239 O LEU A 15 4.794 1.200 1.005 1.00 0.00 O ATOM 240 CB LEU A 15 2.089 0.484 2.624 1.00 0.00 C ATOM 241 CG LEU A 15 1.294 1.109 3.775 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.544 2.351 3.310 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.283 0.079 4.277 1.00 0.00 C ATOM 0 H LEU A 15 0.521 1.311 0.876 1.00 0.00 H new ATOM 0 HA LEU A 15 2.757 2.449 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.492 -0.298 2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.985 0.006 3.021 1.00 0.00 H new ATOM 0 HG LEU A 15 1.985 1.399 4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.012 2.775 4.146 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.256 3.087 2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.149 2.081 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.294 0.505 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.390 -0.196 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.811 -0.808 4.627 1.00 0.00 H new ATOM 255 N ALA A 16 3.202 0.137 -0.173 1.00 0.00 N ATOM 256 CA ALA A 16 4.132 -0.534 -1.053 1.00 0.00 C ATOM 257 C ALA A 16 4.848 0.474 -1.929 1.00 0.00 C ATOM 258 O ALA A 16 5.996 0.271 -2.314 1.00 0.00 O ATOM 259 CB ALA A 16 3.396 -1.549 -1.928 1.00 0.00 C ATOM 0 H ALA A 16 2.220 -0.069 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 16 4.867 -1.059 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.109 -2.047 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.908 -2.290 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.646 -1.035 -2.529 1.00 0.00 H new ATOM 265 N LEU A 17 4.157 1.553 -2.249 1.00 0.00 N ATOM 266 CA LEU A 17 4.727 2.588 -3.098 1.00 0.00 C ATOM 267 C LEU A 17 5.964 3.182 -2.459 1.00 0.00 C ATOM 268 O LEU A 17 6.996 3.327 -3.119 1.00 0.00 O ATOM 269 CB LEU A 17 3.675 3.674 -3.409 1.00 0.00 C ATOM 270 CG LEU A 17 4.287 5.086 -3.348 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.747 5.926 -4.507 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.909 5.763 -2.027 1.00 0.00 C ATOM 0 H LEU A 17 3.204 1.737 -1.936 1.00 0.00 H new ATOM 0 HA LEU A 17 5.028 2.136 -4.043 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.254 3.501 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.854 3.601 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 17 5.372 5.005 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.180 6.926 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.014 5.455 -5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.662 5.997 -4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.346 6.761 -1.992 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.824 5.839 -1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.288 5.172 -1.194 1.00 0.00 H new ATOM 284 N HIS A 18 5.878 3.519 -1.187 1.00 0.00 N ATOM 285 CA HIS A 18 7.050 4.080 -0.529 1.00 0.00 C ATOM 286 C HIS A 18 7.993 2.971 -0.170 1.00 0.00 C ATOM 287 O HIS A 18 9.200 3.053 -0.415 1.00 0.00 O ATOM 288 CB HIS A 18 6.671 4.917 0.678 1.00 0.00 C ATOM 289 CG HIS A 18 6.034 4.114 1.767 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.727 3.788 1.998 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.746 3.646 2.858 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.618 3.134 3.221 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.863 3.075 3.697 1.00 0.00 N flip ATOM 0 H HIS A 18 5.046 3.422 -0.604 1.00 0.00 H new ATOM 0 HA HIS A 18 7.553 4.758 -1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.563 5.406 1.069 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.986 5.705 0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.813 3.725 3.008 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.719 2.756 3.685 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.115 2.649 4.589 1.00 0.00 H new ATOM 302 N LEU A 19 7.426 1.906 0.347 1.00 0.00 N ATOM 303 CA LEU A 19 8.226 0.732 0.666 1.00 0.00 C ATOM 304 C LEU A 19 9.039 0.395 -0.561 1.00 0.00 C ATOM 305 O LEU A 19 10.157 -0.115 -0.483 1.00 0.00 O ATOM 306 CB LEU A 19 7.333 -0.468 0.995 1.00 0.00 C ATOM 307 CG LEU A 19 7.318 -0.723 2.497 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.136 0.596 3.226 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.154 -1.658 2.833 1.00 0.00 C ATOM 0 H LEU A 19 6.431 1.821 0.555 1.00 0.00 H new ATOM 0 HA LEU A 19 8.855 0.944 1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.319 -0.283 0.641 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.696 -1.353 0.473 1.00 0.00 H new ATOM 0 HG LEU A 19 8.257 -1.182 2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.125 0.419 4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.959 1.266 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.193 1.052 2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.136 -1.846 3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.215 -1.194 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.280 -2.601 2.302 1.00 0.00 H new ATOM 321 N ALA A 20 8.448 0.705 -1.703 1.00 0.00 N ATOM 322 CA ALA A 20 9.100 0.451 -2.982 1.00 0.00 C ATOM 323 C ALA A 20 10.343 1.299 -3.098 1.00 0.00 C ATOM 324 O ALA A 20 11.445 0.788 -3.255 1.00 0.00 O ATOM 325 CB ALA A 20 8.163 0.783 -4.146 1.00 0.00 C ATOM 0 H ALA A 20 7.524 1.130 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 20 9.362 -0.606 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.671 0.586 -5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.268 0.165 -4.080 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.882 1.835 -4.098 1.00 0.00 H new ATOM 331 N LEU A 21 10.144 2.599 -3.012 1.00 0.00 N ATOM 332 CA LEU A 21 11.250 3.541 -3.100 1.00 0.00 C ATOM 333 C LEU A 21 12.378 3.086 -2.194 1.00 0.00 C ATOM 334 O LEU A 21 13.540 3.037 -2.599 1.00 0.00 O ATOM 335 CB LEU A 21 10.790 4.943 -2.691 1.00 0.00 C ATOM 336 CG LEU A 21 11.654 5.998 -3.399 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.758 7.097 -3.969 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.636 6.614 -2.398 1.00 0.00 C ATOM 0 H LEU A 21 9.229 3.030 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 21 11.603 3.576 -4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.741 5.083 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.868 5.061 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 21 12.208 5.523 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.373 7.844 -4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.059 6.663 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.202 7.569 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.248 7.362 -2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.081 7.086 -1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.279 5.833 -1.992 1.00 0.00 H new ATOM 350 N ALA A 22 12.015 2.751 -0.968 1.00 0.00 N ATOM 351 CA ALA A 22 12.994 2.290 0.013 1.00 0.00 C ATOM 352 C ALA A 22 13.813 1.139 -0.556 1.00 0.00 C ATOM 353 O ALA A 22 15.040 1.121 -0.447 1.00 0.00 O ATOM 354 CB ALA A 22 12.288 1.842 1.296 1.00 0.00 C ATOM 0 H ALA A 22 11.055 2.788 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 22 13.664 3.117 0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.029 1.501 2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.730 2.679 1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.601 1.027 1.068 1.00 0.00 H new ATOM 360 N LEU A 23 13.123 0.191 -1.167 1.00 0.00 N ATOM 361 CA LEU A 23 13.782 -0.960 -1.770 1.00 0.00 C ATOM 362 C LEU A 23 14.448 -0.542 -3.065 1.00 0.00 C ATOM 363 O LEU A 23 15.609 -0.863 -3.327 1.00 0.00 O ATOM 364 CB LEU A 23 12.755 -2.051 -2.067 1.00 0.00 C ATOM 365 CG LEU A 23 12.181 -2.583 -0.757 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.883 -3.341 -1.041 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.193 -3.527 -0.106 1.00 0.00 C ATOM 0 H LEU A 23 12.107 0.194 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 23 14.530 -1.344 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.955 -1.652 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.222 -2.861 -2.627 1.00 0.00 H new ATOM 0 HG LEU A 23 11.975 -1.751 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.472 -3.722 -0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.163 -2.668 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.088 -4.174 -1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.785 -3.908 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.398 -4.360 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.118 -2.986 0.095 1.00 0.00 H new