USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 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 1 LEU N :NH3+ 168:sc= -0.988 (180deg=-1.39) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS :FLIP no HE2:sc= -0.199 F(o=-0.75,f=-0.2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -2.637 2.904 -2.286 1.00 0.00 N ATOM 2 CA LEU A 1 -2.098 2.362 -3.565 1.00 0.00 C ATOM 3 C LEU A 1 -0.606 2.082 -3.402 1.00 0.00 C ATOM 4 O LEU A 1 0.218 2.500 -4.218 1.00 0.00 O ATOM 5 CB LEU A 1 -2.318 3.383 -4.689 1.00 0.00 C ATOM 6 CG LEU A 1 -1.682 4.722 -4.303 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.079 5.380 -5.546 1.00 0.00 C ATOM 8 CD2 LEU A 1 -2.750 5.645 -3.710 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.592 3.284 -2.445 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.681 2.144 -1.578 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.015 3.663 -1.941 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.615 1.437 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.880 3.016 -5.617 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.385 3.515 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.899 4.549 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.627 6.333 -5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.317 4.726 -5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.863 5.551 -6.284 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.296 6.597 -3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.534 5.816 -4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.181 5.180 -2.824 1.00 0.00 H new ATOM 22 N GLY A 2 -0.270 1.370 -2.332 1.00 0.00 N ATOM 23 CA GLY A 2 1.125 1.039 -2.061 1.00 0.00 C ATOM 24 C GLY A 2 1.514 -0.270 -2.736 1.00 0.00 C ATOM 25 O GLY A 2 0.833 -0.746 -3.644 1.00 0.00 O ATOM 0 H GLY A 2 -0.935 1.014 -1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.769 1.842 -2.418 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.282 0.959 -0.985 1.00 0.00 H new ATOM 29 N ALA A 3 2.624 -0.839 -2.282 1.00 0.00 N ATOM 30 CA ALA A 3 3.116 -2.093 -2.843 1.00 0.00 C ATOM 31 C ALA A 3 3.842 -2.894 -1.768 1.00 0.00 C ATOM 32 O ALA A 3 4.957 -3.380 -1.970 1.00 0.00 O ATOM 33 CB ALA A 3 4.080 -1.809 -3.993 1.00 0.00 C ATOM 0 H ALA A 3 3.198 -0.455 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 3 2.267 -2.666 -3.214 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.442 -2.751 -4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.563 -1.247 -4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.924 -1.226 -3.625 1.00 0.00 H new ATOM 39 N SER A 4 3.201 -3.011 -0.611 1.00 0.00 N ATOM 40 CA SER A 4 3.792 -3.737 0.508 1.00 0.00 C ATOM 41 C SER A 4 5.095 -3.074 0.924 1.00 0.00 C ATOM 42 O SER A 4 6.151 -3.297 0.333 1.00 0.00 O ATOM 43 CB SER A 4 4.054 -5.198 0.141 1.00 0.00 C ATOM 44 OG SER A 4 2.816 -5.892 0.074 1.00 0.00 O ATOM 0 H SER A 4 2.279 -2.616 -0.423 1.00 0.00 H new ATOM 0 HA SER A 4 3.086 -3.712 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.570 -5.258 -0.817 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.704 -5.661 0.883 1.00 0.00 H new ATOM 0 HG SER A 4 2.979 -6.829 -0.163 1.00 0.00 H new ATOM 50 N TRP A 5 4.981 -2.230 1.942 1.00 0.00 N ATOM 51 CA TRP A 5 6.112 -1.471 2.474 1.00 0.00 C ATOM 52 C TRP A 5 7.414 -2.272 2.526 1.00 0.00 C ATOM 53 O TRP A 5 7.445 -3.435 2.930 1.00 0.00 O ATOM 54 CB TRP A 5 5.793 -0.978 3.888 1.00 0.00 C ATOM 55 CG TRP A 5 6.298 0.412 4.046 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.748 1.498 3.471 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.448 0.876 4.802 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.487 2.615 3.831 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.549 2.278 4.655 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.401 0.218 5.595 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.568 3.003 5.278 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.423 0.941 6.223 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.508 2.332 6.066 1.00 0.00 C ATOM 0 H TRP A 5 4.101 -2.050 2.425 1.00 0.00 H new ATOM 0 HA TRP A 5 6.263 -0.638 1.788 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.718 -1.009 4.063 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.255 -1.632 4.627 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.875 1.499 2.835 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.275 3.565 3.527 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.346 -0.853 5.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.629 4.074 5.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.150 0.424 6.832 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.298 2.884 6.553 1.00 0.00 H new ATOM 74 N HIS A 6 8.487 -1.599 2.132 1.00 0.00 N ATOM 75 CA HIS A 6 9.820 -2.188 2.142 1.00 0.00 C ATOM 76 C HIS A 6 10.782 -1.221 2.829 1.00 0.00 C ATOM 77 O HIS A 6 11.538 -1.596 3.725 1.00 0.00 O ATOM 78 CB HIS A 6 10.302 -2.467 0.710 1.00 0.00 C ATOM 79 CG HIS A 6 10.204 -3.940 0.416 1.00 0.00 C ATOM 80 ND1 HIS A 6 9.503 -4.952 1.026 1.00 0.00 N flip ATOM 81 CD2 HIS A 6 10.894 -4.535 -0.628 1.00 0.00 C flip ATOM 82 CE1 HIS A 6 9.752 -6.154 0.372 1.00 0.00 C flip ATOM 83 NE2 HIS A 6 10.596 -5.847 -0.615 1.00 0.00 N flip ATOM 0 H HIS A 6 8.459 -0.635 1.798 1.00 0.00 H new ATOM 0 HA HIS A 6 9.788 -3.134 2.683 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.699 -1.904 -0.002 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.332 -2.131 0.591 1.00 0.00 H new ATOM 0 HD1 HIS A 6 8.893 -4.839 1.835 1.00 0.00 H new ATOM 0 HD2 HIS A 6 11.551 -4.036 -1.325 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.349 -7.127 0.612 1.00 0.00 H new ATOM 91 N ARG A 7 10.720 0.042 2.401 1.00 0.00 N ATOM 92 CA ARG A 7 11.559 1.106 2.967 1.00 0.00 C ATOM 93 C ARG A 7 11.536 2.333 2.046 1.00 0.00 C ATOM 94 O ARG A 7 11.302 2.203 0.844 1.00 0.00 O ATOM 95 CB ARG A 7 13.018 0.647 3.155 1.00 0.00 C ATOM 96 CG ARG A 7 13.278 0.377 4.640 1.00 0.00 C ATOM 97 CD ARG A 7 14.414 -0.640 4.798 1.00 0.00 C ATOM 98 NE ARG A 7 15.626 0.015 5.296 1.00 0.00 N ATOM 99 CZ ARG A 7 16.815 -0.606 5.316 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.946 -1.837 4.882 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.862 0.027 5.775 1.00 0.00 N ATOM 0 H ARG A 7 10.094 0.356 1.660 1.00 0.00 H new ATOM 0 HA ARG A 7 11.151 1.358 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.205 -0.255 2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.702 1.412 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.538 1.306 5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.372 -0.001 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.111 -1.428 5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.619 -1.116 3.839 1.00 0.00 H new ATOM 0 HE ARG A 7 15.564 0.974 5.638 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.135 -2.339 4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.859 -2.292 4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.771 0.985 6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.770 -0.437 5.794 1.00 0.00 H new ATOM 115 N PRO A 8 11.776 3.537 2.594 1.00 0.00 N ATOM 116 CA PRO A 8 11.775 4.774 1.791 1.00 0.00 C ATOM 117 C PRO A 8 13.103 5.015 1.080 1.00 0.00 C ATOM 118 O PRO A 8 13.729 6.064 1.231 1.00 0.00 O ATOM 119 CB PRO A 8 11.523 5.841 2.841 1.00 0.00 C ATOM 120 CG PRO A 8 11.984 5.273 4.180 1.00 0.00 C ATOM 121 CD PRO A 8 12.057 3.750 4.031 1.00 0.00 C ATOM 0 HA PRO A 8 11.039 4.751 0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.069 6.753 2.601 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.466 6.103 2.878 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.958 5.679 4.454 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.289 5.548 4.973 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.037 3.365 4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.325 3.248 4.663 1.00 0.00 H new ATOM 129 N ASP A 9 13.515 4.027 0.303 1.00 0.00 N ATOM 130 CA ASP A 9 14.768 4.122 -0.441 1.00 0.00 C ATOM 131 C ASP A 9 14.718 3.221 -1.673 1.00 0.00 C ATOM 132 O ASP A 9 15.250 2.110 -1.672 1.00 0.00 O ATOM 133 CB ASP A 9 15.950 3.706 0.438 1.00 0.00 C ATOM 134 CG ASP A 9 17.253 4.139 -0.224 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.546 3.635 -1.296 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.940 4.970 0.350 1.00 0.00 O ATOM 0 H ASP A 9 13.006 3.153 0.169 1.00 0.00 H new ATOM 0 HA ASP A 9 14.901 5.159 -0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.862 4.162 1.424 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.946 2.626 0.585 1.00 0.00 H new ATOM 141 N LYS A 10 14.069 3.716 -2.725 1.00 0.00 N ATOM 142 CA LYS A 10 13.946 2.953 -3.967 1.00 0.00 C ATOM 143 C LYS A 10 13.208 1.641 -3.720 1.00 0.00 C ATOM 144 O LYS A 10 12.016 1.598 -3.974 1.00 0.00 O ATOM 145 CB LYS A 10 15.328 2.644 -4.550 1.00 0.00 C ATOM 146 CG LYS A 10 15.813 3.835 -5.379 1.00 0.00 C ATOM 147 CD LYS A 10 17.283 3.631 -5.749 1.00 0.00 C ATOM 148 CE LYS A 10 17.780 4.834 -6.554 1.00 0.00 C ATOM 149 NZ LYS A 10 18.895 4.405 -7.447 1.00 0.00 N ATOM 150 OXT LYS A 10 13.846 0.700 -3.280 1.00 0.00 O ATOM 0 H LYS A 10 13.624 4.633 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 10 13.381 3.560 -4.675 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.034 2.435 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.280 1.750 -5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.210 3.934 -6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.694 4.759 -4.813 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.883 3.511 -4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.399 2.717 -6.332 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.965 5.251 -7.146 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.121 5.621 -5.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.234 5.221 -7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.674 4.026 -6.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.555 3.668 -8.098 1.00 0.00 H new TER 164 LYS A 10