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= -0.334 X(o=-0.33,f=0.05) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.585 -2.079 -0.749 1.00 0.00 N ATOM 40 CA SER A 4 3.404 -2.845 0.181 1.00 0.00 C ATOM 41 C SER A 4 4.650 -2.062 0.543 1.00 0.00 C ATOM 42 O SER A 4 5.293 -1.450 -0.310 1.00 0.00 O ATOM 43 CB SER A 4 3.809 -4.189 -0.427 1.00 0.00 C ATOM 44 OG SER A 4 2.741 -5.114 -0.272 1.00 0.00 O ATOM 0 HA SER A 4 2.813 -3.029 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.049 -4.066 -1.483 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.707 -4.567 0.062 1.00 0.00 H new ATOM 0 HG SER A 4 2.996 -5.976 -0.662 1.00 0.00 H new ATOM 50 N TRP A 5 4.972 -2.072 1.829 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.340 2.309 1.00 0.00 C ATOM 52 C TRP A 5 7.371 -2.219 2.369 1.00 0.00 C ATOM 53 O TRP A 5 7.295 -3.444 2.450 1.00 0.00 O ATOM 54 CB TRP A 5 5.864 -0.771 3.702 1.00 0.00 C ATOM 55 CG TRP A 5 6.598 0.517 3.835 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.257 1.663 3.214 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.795 0.802 4.607 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.170 2.645 3.559 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.140 2.160 4.419 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.604 0.019 5.444 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.257 2.721 5.043 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.725 0.576 6.074 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.052 1.925 5.874 1.00 0.00 C ATOM 0 H TRP A 5 4.453 -2.574 2.549 1.00 0.00 H new ATOM 0 HA TRP A 5 6.304 -0.530 1.601 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.796 -0.615 3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.193 -1.475 4.467 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.411 1.794 2.556 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.132 3.607 3.221 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.361 -1.021 5.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.504 3.760 4.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.340 -0.037 6.717 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.917 2.349 6.361 1.00 0.00 H new ATOM 74 N HIS A 6 8.517 -1.550 2.333 1.00 0.00 N ATOM 75 CA HIS A 6 9.808 -2.222 2.389 1.00 0.00 C ATOM 76 C HIS A 6 10.852 -1.254 2.938 1.00 0.00 C ATOM 77 O HIS A 6 11.619 -1.585 3.842 1.00 0.00 O ATOM 78 CB HIS A 6 10.227 -2.688 0.986 1.00 0.00 C ATOM 79 CG HIS A 6 10.249 -4.193 0.928 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.430 -4.912 0.845 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.242 -5.124 0.937 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.108 -6.218 0.808 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.786 -6.403 0.861 1.00 0.00 N ATOM 0 H HIS A 6 8.577 -0.534 2.265 1.00 0.00 H new ATOM 0 HA HIS A 6 9.731 -3.093 3.039 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.533 -2.297 0.242 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.213 -2.292 0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.187 -4.899 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.830 -7.019 0.743 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.283 -7.290 0.848 1.00 0.00 H new ATOM 91 N ARG A 7 10.857 -0.050 2.376 1.00 0.00 N ATOM 92 CA ARG A 7 11.793 0.984 2.798 1.00 0.00 C ATOM 93 C ARG A 7 11.462 2.308 2.104 1.00 0.00 C ATOM 94 O ARG A 7 10.760 2.322 1.092 1.00 0.00 O ATOM 95 CB ARG A 7 13.228 0.576 2.446 1.00 0.00 C ATOM 96 CG ARG A 7 13.968 0.155 3.715 1.00 0.00 C ATOM 97 CD ARG A 7 14.949 -0.976 3.392 1.00 0.00 C ATOM 98 NE ARG A 7 14.476 -2.244 3.947 1.00 0.00 N ATOM 99 CZ ARG A 7 14.625 -2.557 5.242 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.200 -1.727 6.081 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.188 -3.706 5.677 1.00 0.00 N ATOM 0 H ARG A 7 10.224 0.233 1.628 1.00 0.00 H new ATOM 0 HA ARG A 7 11.707 1.107 3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.218 -0.245 1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.408 1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.505 1.006 4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.255 -0.174 4.471 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.065 -1.067 2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.932 -0.739 3.799 1.00 0.00 H new ATOM 0 HE ARG A 7 14.017 -2.912 3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.543 -0.825 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.304 -1.984 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.738 -4.357 5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.297 -3.954 6.660 1.00 0.00 H new ATOM 115 N PRO A 8 11.967 3.437 2.626 1.00 0.00 N ATOM 116 CA PRO A 8 11.711 4.758 2.020 1.00 0.00 C ATOM 117 C PRO A 8 12.626 5.045 0.833 1.00 0.00 C ATOM 118 O PRO A 8 13.327 6.055 0.794 1.00 0.00 O ATOM 119 CB PRO A 8 12.006 5.705 3.170 1.00 0.00 C ATOM 120 CG PRO A 8 12.951 4.978 4.121 1.00 0.00 C ATOM 121 CD PRO A 8 12.813 3.479 3.842 1.00 0.00 C ATOM 0 HA PRO A 8 10.703 4.845 1.614 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.461 6.625 2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.086 5.987 3.682 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.979 5.305 3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.699 5.201 5.158 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.782 3.010 3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.345 2.956 4.676 1.00 0.00 H new