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 -32:sc= 0.609 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.057 -3.609 0.991 1.00 0.00 N ATOM 40 CA SER A 4 3.443 -4.042 1.141 1.00 0.00 C ATOM 41 C SER A 4 4.347 -2.842 1.385 1.00 0.00 C ATOM 42 O SER A 4 4.259 -1.827 0.694 1.00 0.00 O ATOM 43 CB SER A 4 3.915 -4.778 -0.113 1.00 0.00 C ATOM 44 OG SER A 4 3.256 -4.237 -1.250 1.00 0.00 O ATOM 0 HA SER A 4 3.495 -4.718 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.995 -4.678 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.700 -5.843 -0.026 1.00 0.00 H new ATOM 0 HG SER A 4 2.357 -3.939 -0.996 1.00 0.00 H new ATOM 50 N TRP A 5 5.216 -2.969 2.383 1.00 0.00 N ATOM 51 CA TRP A 5 6.132 -1.887 2.723 1.00 0.00 C ATOM 52 C TRP A 5 7.582 -2.333 2.569 1.00 0.00 C ATOM 53 O TRP A 5 7.985 -3.388 3.058 1.00 0.00 O ATOM 54 CB TRP A 5 5.887 -1.418 4.156 1.00 0.00 C ATOM 55 CG TRP A 5 6.007 0.070 4.214 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.232 0.940 3.529 1.00 0.00 C ATOM 57 CD2 TRP A 5 6.947 0.871 4.975 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.637 2.229 3.827 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.694 2.237 4.719 1.00 0.00 C ATOM 60 CE3 TRP A 5 7.982 0.539 5.856 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.450 3.244 5.322 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.745 1.547 6.469 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.479 2.896 6.202 1.00 0.00 C ATOM 0 H TRP A 5 5.305 -3.802 2.965 1.00 0.00 H new ATOM 0 HA TRP A 5 5.948 -1.060 2.037 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.896 -1.728 4.488 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.608 -1.879 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.428 0.673 2.859 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.209 3.069 3.437 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.196 -0.499 6.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.242 4.282 5.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.540 1.280 7.149 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.069 3.667 6.676 1.00 0.00 H new ATOM 74 N HIS A 6 8.354 -1.507 1.872 1.00 0.00 N ATOM 75 CA HIS A 6 9.768 -1.797 1.629 1.00 0.00 C ATOM 76 C HIS A 6 10.674 -0.738 2.274 1.00 0.00 C ATOM 77 O HIS A 6 11.874 -0.958 2.429 1.00 0.00 O ATOM 78 CB HIS A 6 10.037 -1.833 0.116 1.00 0.00 C ATOM 79 CG HIS A 6 10.393 -3.233 -0.314 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.618 -3.541 -0.884 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.695 -4.414 -0.262 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.619 -4.860 -1.151 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.471 -5.440 -0.792 1.00 0.00 N ATOM 0 H HIS A 6 8.028 -0.631 1.464 1.00 0.00 H new ATOM 0 HA HIS A 6 9.993 -2.766 2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.155 -1.491 -0.426 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.849 -1.150 -0.133 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.696 -4.529 0.131 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.448 -5.386 -1.601 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.218 -6.424 -0.886 1.00 0.00 H new ATOM 91 N ARG A 7 10.086 0.414 2.634 1.00 0.00 N ATOM 92 CA ARG A 7 10.828 1.526 3.253 1.00 0.00 C ATOM 93 C ARG A 7 11.529 2.357 2.181 1.00 0.00 C ATOM 94 O ARG A 7 11.968 1.818 1.166 1.00 0.00 O ATOM 95 CB ARG A 7 11.897 1.055 4.255 1.00 0.00 C ATOM 96 CG ARG A 7 11.310 0.014 5.205 1.00 0.00 C ATOM 97 CD ARG A 7 12.375 -1.029 5.544 1.00 0.00 C ATOM 98 NE ARG A 7 12.219 -1.494 6.925 1.00 0.00 N ATOM 99 CZ ARG A 7 13.203 -2.124 7.582 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.359 -2.363 7.012 1.00 0.00 N ATOM 101 NH2 ARG A 7 13.006 -2.508 8.814 1.00 0.00 N ATOM 0 H ARG A 7 9.091 0.601 2.506 1.00 0.00 H new ATOM 0 HA ARG A 7 10.086 2.116 3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.746 0.631 3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.272 1.906 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.956 0.497 6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.448 -0.468 4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.296 -1.873 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.368 -0.600 5.409 1.00 0.00 H new ATOM 0 HE ARG A 7 11.332 -1.333 7.402 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.524 -2.068 6.050 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.094 -2.844 7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.110 -2.328 9.267 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.748 -2.988 9.323 1.00 0.00 H new ATOM 115 N PRO A 8 11.670 3.677 2.393 1.00 0.00 N ATOM 116 CA PRO A 8 12.355 4.549 1.422 1.00 0.00 C ATOM 117 C PRO A 8 13.872 4.531 1.593 1.00 0.00 C ATOM 118 O PRO A 8 14.511 5.577 1.714 1.00 0.00 O ATOM 119 CB PRO A 8 11.793 5.918 1.765 1.00 0.00 C ATOM 120 CG PRO A 8 11.329 5.864 3.217 1.00 0.00 C ATOM 121 CD PRO A 8 11.154 4.388 3.588 1.00 0.00 C ATOM 0 HA PRO A 8 12.190 4.241 0.390 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.551 6.690 1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.963 6.170 1.105 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.059 6.340 3.871 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.391 6.405 3.340 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.716 4.129 4.485 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.110 4.143 3.784 1.00 0.00 H new