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= -0.208 X(o=-0.21,f=0.04) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.299 -2.333 -0.487 1.00 0.00 N ATOM 40 CA SER A 4 3.212 -3.002 0.433 1.00 0.00 C ATOM 41 C SER A 4 4.414 -2.117 0.722 1.00 0.00 C ATOM 42 O SER A 4 4.850 -1.335 -0.122 1.00 0.00 O ATOM 43 CB SER A 4 3.694 -4.328 -0.156 1.00 0.00 C ATOM 44 OG SER A 4 2.732 -5.339 0.114 1.00 0.00 O ATOM 0 HA SER A 4 2.673 -3.197 1.360 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.842 -4.229 -1.231 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.657 -4.602 0.275 1.00 0.00 H new ATOM 0 HG SER A 4 3.037 -6.190 -0.264 1.00 0.00 H new ATOM 50 N TRP A 5 4.934 -2.243 1.936 1.00 0.00 N ATOM 51 CA TRP A 5 6.078 -1.443 2.347 1.00 0.00 C ATOM 52 C TRP A 5 7.361 -2.266 2.354 1.00 0.00 C ATOM 53 O TRP A 5 7.339 -3.494 2.422 1.00 0.00 O ATOM 54 CB TRP A 5 5.849 -0.878 3.748 1.00 0.00 C ATOM 55 CG TRP A 5 6.505 0.456 3.844 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.089 1.565 3.201 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.684 0.833 4.603 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.941 2.609 3.519 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.942 2.206 4.384 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.543 0.121 5.454 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.022 2.849 4.990 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.629 0.764 6.066 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.869 2.126 5.835 1.00 0.00 C ATOM 0 H TRP A 5 4.585 -2.886 2.647 1.00 0.00 H new ATOM 0 HA TRP A 5 6.184 -0.632 1.627 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.781 -0.788 3.948 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.258 -1.554 4.499 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.233 1.629 2.546 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.843 3.558 3.160 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.367 -0.928 5.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.202 3.898 4.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.284 0.207 6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.707 2.616 6.309 1.00 0.00 H new ATOM 74 N HIS A 6 8.481 -1.553 2.288 1.00 0.00 N ATOM 75 CA HIS A 6 9.796 -2.185 2.294 1.00 0.00 C ATOM 76 C HIS A 6 10.820 -1.220 2.887 1.00 0.00 C ATOM 77 O HIS A 6 11.605 -1.581 3.763 1.00 0.00 O ATOM 78 CB HIS A 6 10.215 -2.566 0.865 1.00 0.00 C ATOM 79 CG HIS A 6 10.355 -4.062 0.752 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.570 -4.675 0.492 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.438 -5.077 0.860 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.353 -6.003 0.454 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.070 -6.302 0.673 1.00 0.00 N ATOM 0 H HIS A 6 8.504 -0.535 2.230 1.00 0.00 H new ATOM 0 HA HIS A 6 9.750 -3.091 2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.473 -2.207 0.152 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.160 -2.084 0.613 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.385 -4.945 1.060 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.123 -6.737 0.269 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.645 -7.229 0.698 1.00 0.00 H new ATOM 91 N ARG A 7 10.795 0.015 2.392 1.00 0.00 N ATOM 92 CA ARG A 7 11.714 1.048 2.869 1.00 0.00 C ATOM 93 C ARG A 7 11.506 2.343 2.078 1.00 0.00 C ATOM 94 O ARG A 7 10.971 2.316 0.970 1.00 0.00 O ATOM 95 CB ARG A 7 13.174 0.589 2.716 1.00 0.00 C ATOM 96 CG ARG A 7 13.757 0.263 4.094 1.00 0.00 C ATOM 97 CD ARG A 7 14.831 -0.823 3.966 1.00 0.00 C ATOM 98 NE ARG A 7 16.041 -0.441 4.699 1.00 0.00 N ATOM 99 CZ ARG A 7 17.194 -1.113 4.572 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.287 -2.165 3.793 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.244 -0.716 5.236 1.00 0.00 N ATOM 0 H ARG A 7 10.152 0.325 1.664 1.00 0.00 H new ATOM 0 HA ARG A 7 11.507 1.226 3.924 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.224 -0.289 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.763 1.371 2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.187 1.161 4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.965 -0.074 4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.448 -1.768 4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.071 -0.982 2.915 1.00 0.00 H new ATOM 0 HE ARG A 7 16.005 0.362 5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.472 -2.486 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.174 -2.662 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.184 0.100 5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.126 -1.221 5.146 1.00 0.00 H new ATOM 115 N PRO A 8 11.929 3.495 2.628 1.00 0.00 N ATOM 116 CA PRO A 8 11.776 4.790 1.939 1.00 0.00 C ATOM 117 C PRO A 8 12.876 5.044 0.911 1.00 0.00 C ATOM 118 O PRO A 8 13.580 6.051 0.967 1.00 0.00 O ATOM 119 CB PRO A 8 11.868 5.780 3.088 1.00 0.00 C ATOM 120 CG PRO A 8 12.638 5.095 4.213 1.00 0.00 C ATOM 121 CD PRO A 8 12.575 3.585 3.958 1.00 0.00 C ATOM 0 HA PRO A 8 10.852 4.853 1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.377 6.690 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.873 6.072 3.425 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.672 5.438 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.201 5.339 5.181 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.568 3.135 3.955 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.994 3.071 4.724 1.00 0.00 H new