USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 8 LYS NZ :NH3+ 152:sc= -0.259 (180deg=-1.38!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.234 1.927 1.246 1.00 0.19 N ATOM 60 CA LEU A 5 8.100 1.589 2.403 1.00 0.20 C ATOM 61 C LEU A 5 9.115 0.543 1.950 1.00 0.19 C ATOM 62 O LEU A 5 10.299 0.663 2.200 1.00 0.27 O ATOM 63 CB LEU A 5 7.239 1.014 3.530 1.00 0.27 C ATOM 64 CG LEU A 5 6.461 2.141 4.220 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.151 2.406 3.476 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.147 1.732 5.660 1.00 0.51 C ATOM 0 HA LEU A 5 8.614 2.479 2.766 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.546 0.275 3.129 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.870 0.499 4.255 1.00 0.27 H new ATOM 0 HG LEU A 5 7.067 3.047 4.214 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.606 3.208 3.974 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.369 2.698 2.449 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.544 1.501 3.475 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.594 2.531 6.153 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.546 0.823 5.657 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.078 1.550 6.198 1.00 0.51 H new ATOM 78 N ALA A 6 8.656 -0.479 1.271 1.00 0.19 N ATOM 79 CA ALA A 6 9.586 -1.537 0.783 1.00 0.25 C ATOM 80 C ALA A 6 10.775 -0.872 0.074 1.00 0.24 C ATOM 81 O ALA A 6 11.925 -1.183 0.336 1.00 0.32 O ATOM 82 CB ALA A 6 8.845 -2.456 -0.193 1.00 0.31 C ATOM 0 H ALA A 6 7.674 -0.624 1.034 1.00 0.19 H new ATOM 0 HA ALA A 6 9.949 -2.128 1.624 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.524 -3.230 -0.551 1.00 0.31 H new ATOM 0 HB2 ALA A 6 8.000 -2.921 0.315 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.483 -1.872 -1.039 1.00 0.31 H new ATOM 105 N LYS A 8 11.926 2.215 0.394 1.00 0.23 N ATOM 106 CA LYS A 8 12.729 2.919 1.440 1.00 0.25 C ATOM 107 C LYS A 8 13.404 1.889 2.349 1.00 0.27 C ATOM 108 O LYS A 8 14.556 2.027 2.714 1.00 0.33 O ATOM 109 CB LYS A 8 11.803 3.811 2.269 1.00 0.27 C ATOM 110 CG LYS A 8 11.284 4.956 1.393 1.00 0.29 C ATOM 111 CD LYS A 8 10.054 5.593 2.048 1.00 0.34 C ATOM 112 CE LYS A 8 9.340 6.495 1.038 1.00 0.38 C ATOM 113 NZ LYS A 8 8.986 5.691 -0.170 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.495 3.531 0.964 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.968 3.227 2.656 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.339 4.211 3.130 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.064 5.705 1.257 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.027 4.581 0.402 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.375 4.817 2.400 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.354 6.174 2.920 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.441 6.920 1.484 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.983 7.330 0.759 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.142 6.097 -0.623 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.780 5.705 -0.841 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.789 4.710 0.112 1.00 0.32 H new ATOM 127 N ALA A 9 12.694 0.858 2.716 1.00 0.26 N ATOM 128 CA ALA A 9 13.286 -0.184 3.602 1.00 0.28 C ATOM 129 C ALA A 9 14.379 -0.958 2.853 1.00 0.24 C ATOM 130 O ALA A 9 15.367 -1.376 3.433 1.00 0.24 O ATOM 131 CB ALA A 9 12.182 -1.155 4.038 1.00 0.32 C ATOM 0 H ALA A 9 11.726 0.692 2.440 1.00 0.26 H new ATOM 0 HA ALA A 9 13.729 0.295 4.475 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.607 -1.921 4.687 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.410 -0.608 4.579 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.744 -1.627 3.158 1.00 0.32 H new ATOM 154 N PHE A 11 16.102 0.227 0.023 1.00 0.22 N ATOM 155 CA PHE A 11 17.205 1.157 -0.369 1.00 0.21 C ATOM 156 C PHE A 11 18.192 1.214 0.790 1.00 0.19 C ATOM 157 O PHE A 11 19.392 1.157 0.606 1.00 0.21 O ATOM 158 CB PHE A 11 16.611 2.535 -0.699 1.00 0.26 C ATOM 159 CG PHE A 11 17.346 3.661 -0.002 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.114 4.563 -0.749 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.214 3.837 1.379 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.747 5.637 -0.110 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.856 4.902 2.018 1.00 0.42 C ATOM 164 CZ PHE A 11 18.619 5.806 1.273 1.00 0.49 C ATOM 0 HA PHE A 11 17.730 0.813 -1.260 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.646 2.694 -1.777 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.561 2.555 -0.407 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.218 4.431 -1.816 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.614 3.148 1.954 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.335 6.336 -0.686 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.763 5.026 3.087 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.109 6.634 1.764 1.00 0.49 H new ATOM 174 N ALA A 12 17.688 1.273 1.991 1.00 0.20 N ATOM 175 CA ALA A 12 18.582 1.290 3.174 1.00 0.20 C ATOM 176 C ALA A 12 19.404 0.004 3.172 1.00 0.17 C ATOM 177 O ALA A 12 20.596 0.015 3.399 1.00 0.21 O ATOM 178 CB ALA A 12 17.733 1.365 4.446 1.00 0.24 C ATOM 0 H ALA A 12 16.691 1.310 2.201 1.00 0.20 H new ATOM 0 HA ALA A 12 19.246 2.154 3.140 1.00 0.20 H new ATOM 0 HB1 ALA A 12 18.386 1.378 5.319 1.00 0.24 H new ATOM 0 HB2 ALA A 12 17.132 2.274 4.429 1.00 0.24 H new ATOM 0 HB3 ALA A 12 17.076 0.497 4.497 1.00 0.24 H new ATOM 184 N ARG A 13 18.773 -1.107 2.895 1.00 0.17 N ATOM 185 CA ARG A 13 19.513 -2.399 2.866 1.00 0.19 C ATOM 186 C ARG A 13 20.575 -2.368 1.761 1.00 0.19 C ATOM 187 O ARG A 13 21.707 -2.755 1.971 1.00 0.24 O ATOM 188 CB ARG A 13 18.524 -3.540 2.601 1.00 0.23 C ATOM 189 CG ARG A 13 17.904 -4.001 3.926 1.00 0.27 C ATOM 190 CD ARG A 13 16.473 -4.493 3.686 1.00 0.31 C ATOM 191 NE ARG A 13 16.463 -5.491 2.575 1.00 0.28 N ATOM 192 CZ ARG A 13 16.892 -6.696 2.774 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.145 -6.966 2.633 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 16.063 -7.625 3.109 1.00 0.31 N ATOM 0 H ARG A 13 17.776 -1.173 2.688 1.00 0.17 H new ATOM 0 HA ARG A 13 20.006 -2.557 3.825 1.00 0.19 H new ATOM 0 HB2 ARG A 13 17.742 -3.206 1.919 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.035 -4.373 2.118 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.505 -4.800 4.361 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.900 -3.179 4.642 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.076 -4.943 4.596 1.00 0.31 H new ATOM 0 HD3 ARG A 13 15.826 -3.652 3.438 1.00 0.31 H new ATOM 0 HE ARG A 13 16.116 -5.222 1.654 1.00 0.28 H new ATOM 0 HH11 ARG A 13 18.798 -6.230 2.365 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.483 -7.916 2.790 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.072 -7.410 3.217 1.00 0.31 H new ATOM 0 HH22 ARG A 13 16.398 -8.575 3.266 1.00 0.31 H new ATOM 225 N LEU A 15 21.720 0.453 0.044 1.00 0.20 N ATOM 226 CA LEU A 15 22.640 1.599 0.233 1.00 0.25 C ATOM 227 C LEU A 15 23.458 1.421 1.517 1.00 0.26 C ATOM 228 O LEU A 15 24.635 1.734 1.552 1.00 0.31 O ATOM 229 CB LEU A 15 21.808 2.892 0.251 1.00 0.27 C ATOM 230 CG LEU A 15 21.540 3.333 -1.196 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.366 2.541 -1.774 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.208 4.821 -1.221 1.00 0.28 C ATOM 0 HA LEU A 15 23.355 1.654 -0.588 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.867 2.727 0.775 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.340 3.675 0.791 1.00 0.27 H new ATOM 0 HG LEU A 15 22.430 3.145 -1.797 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.182 2.860 -2.800 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.603 1.477 -1.761 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.475 2.721 -1.173 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.018 5.134 -2.248 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.321 5.006 -0.615 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.047 5.388 -0.818 1.00 0.28 H new ATOM 244 N ALA A 16 22.876 0.890 2.562 1.00 0.27 N ATOM 245 CA ALA A 16 23.673 0.675 3.808 1.00 0.30 C ATOM 246 C ALA A 16 24.653 -0.478 3.564 1.00 0.27 C ATOM 247 O ALA A 16 25.707 -0.554 4.166 1.00 0.35 O ATOM 248 CB ALA A 16 22.742 0.326 4.972 1.00 0.38 C ATOM 0 H ALA A 16 21.899 0.600 2.608 1.00 0.27 H new ATOM 0 HA ALA A 16 24.219 1.584 4.061 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.332 0.171 5.876 1.00 0.38 H new ATOM 0 HB2 ALA A 16 22.039 1.143 5.133 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.192 -0.585 4.737 1.00 0.38 H new