USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 42 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 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 ----------------------------------------------------------------- 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 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