USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 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 : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.400 -3.120 -1.119 1.00 0.00 N ATOM 40 CA SER A 4 3.781 -3.193 0.288 1.00 0.00 C ATOM 41 C SER A 4 4.996 -2.327 0.562 1.00 0.00 C ATOM 42 O SER A 4 5.756 -1.979 -0.341 1.00 0.00 O ATOM 43 CB SER A 4 4.089 -4.636 0.692 1.00 0.00 C ATOM 44 OG SER A 4 3.816 -4.802 2.078 1.00 0.00 O ATOM 0 HA SER A 4 2.940 -2.827 0.877 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.485 -5.328 0.105 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.133 -4.869 0.484 1.00 0.00 H new ATOM 0 HG SER A 4 4.010 -5.726 2.341 1.00 0.00 H new ATOM 50 N TRP A 5 5.148 -1.967 1.827 1.00 0.00 N ATOM 51 CA TRP A 5 6.251 -1.118 2.239 1.00 0.00 C ATOM 52 C TRP A 5 7.461 -1.930 2.689 1.00 0.00 C ATOM 53 O TRP A 5 7.378 -2.749 3.603 1.00 0.00 O ATOM 54 CB TRP A 5 5.819 -0.218 3.390 1.00 0.00 C ATOM 55 CG TRP A 5 6.634 1.021 3.351 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.485 2.008 2.447 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.729 1.409 4.218 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.425 2.993 2.707 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.216 2.666 3.795 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.336 0.795 5.324 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.278 3.293 4.451 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.402 1.420 5.985 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.873 2.667 5.551 1.00 0.00 C ATOM 0 H TRP A 5 4.523 -2.249 2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 6.534 -0.522 1.371 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.759 0.023 3.305 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.954 -0.730 4.343 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.755 2.029 1.652 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.522 3.851 2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 5 7.980 -0.165 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.637 4.253 4.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.864 0.938 6.834 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.694 3.144 6.065 1.00 0.00 H new ATOM 74 N HIS A 6 8.592 -1.665 2.042 1.00 0.00 N ATOM 75 CA HIS A 6 9.839 -2.344 2.378 1.00 0.00 C ATOM 76 C HIS A 6 10.854 -1.337 2.918 1.00 0.00 C ATOM 77 O HIS A 6 11.666 -1.658 3.785 1.00 0.00 O ATOM 78 CB HIS A 6 10.424 -3.041 1.145 1.00 0.00 C ATOM 79 CG HIS A 6 10.001 -4.485 1.132 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.763 -5.483 1.719 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.900 -5.113 0.608 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.114 -6.647 1.536 1.00 0.00 C ATOM 83 NE2 HIS A 6 8.973 -6.479 0.864 1.00 0.00 N ATOM 0 H HIS A 6 8.671 -0.987 1.284 1.00 0.00 H new ATOM 0 HA HIS A 6 9.625 -3.093 3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.082 -2.543 0.237 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.512 -2.970 1.157 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.098 -4.622 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.473 -7.602 1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.300 -7.197 0.596 1.00 0.00 H new ATOM 91 N ARG A 7 10.795 -0.113 2.394 1.00 0.00 N ATOM 92 CA ARG A 7 11.709 0.938 2.827 1.00 0.00 C ATOM 93 C ARG A 7 11.386 2.252 2.106 1.00 0.00 C ATOM 94 O ARG A 7 10.711 2.250 1.077 1.00 0.00 O ATOM 95 CB ARG A 7 13.162 0.539 2.533 1.00 0.00 C ATOM 96 CG ARG A 7 13.892 0.259 3.848 1.00 0.00 C ATOM 97 CD ARG A 7 15.100 -0.650 3.592 1.00 0.00 C ATOM 98 NE ARG A 7 16.281 -0.155 4.306 1.00 0.00 N ATOM 99 CZ ARG A 7 16.422 -0.292 5.633 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.500 -0.878 6.359 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.498 0.166 6.212 1.00 0.00 N ATOM 0 H ARG A 7 10.129 0.172 1.675 1.00 0.00 H new ATOM 0 HA ARG A 7 11.587 1.076 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.185 -0.346 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.666 1.337 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.220 1.196 4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.213 -0.215 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.872 -1.666 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.308 -0.695 2.523 1.00 0.00 H new ATOM 0 HE ARG A 7 17.019 0.309 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.656 -1.240 5.916 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.627 -0.972 7.367 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.221 0.623 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.616 0.067 7.220 1.00 0.00 H new ATOM 115 N PRO A 8 11.864 3.392 2.633 1.00 0.00 N ATOM 116 CA PRO A 8 11.608 4.706 2.013 1.00 0.00 C ATOM 117 C PRO A 8 12.559 5.010 0.860 1.00 0.00 C ATOM 118 O PRO A 8 13.242 6.035 0.846 1.00 0.00 O ATOM 119 CB PRO A 8 11.841 5.661 3.170 1.00 0.00 C ATOM 120 CG PRO A 8 12.764 4.954 4.158 1.00 0.00 C ATOM 121 CD PRO A 8 12.678 3.452 3.869 1.00 0.00 C ATOM 0 HA PRO A 8 10.615 4.771 1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.292 6.589 2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.897 5.926 3.647 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.789 5.308 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.463 5.166 5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.665 3.013 3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.206 2.910 4.689 1.00 0.00 H new