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= -0.0582 X(o=-0.058,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.521 -3.022 -1.163 1.00 0.00 N ATOM 40 CA SER A 4 3.954 -3.299 0.202 1.00 0.00 C ATOM 41 C SER A 4 5.136 -2.423 0.579 1.00 0.00 C ATOM 42 O SER A 4 5.978 -2.084 -0.251 1.00 0.00 O ATOM 43 CB SER A 4 4.343 -4.769 0.362 1.00 0.00 C ATOM 44 OG SER A 4 3.168 -5.547 0.545 1.00 0.00 O ATOM 0 HA SER A 4 3.117 -3.078 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.887 -5.111 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.010 -4.890 1.215 1.00 0.00 H new ATOM 0 HG SER A 4 3.413 -6.490 0.646 1.00 0.00 H new ATOM 50 N TRP A 5 5.166 -2.047 1.849 1.00 0.00 N ATOM 51 CA TRP A 5 6.222 -1.188 2.356 1.00 0.00 C ATOM 52 C TRP A 5 7.476 -1.979 2.708 1.00 0.00 C ATOM 53 O TRP A 5 7.467 -2.831 3.597 1.00 0.00 O ATOM 54 CB TRP A 5 5.745 -0.453 3.607 1.00 0.00 C ATOM 55 CG TRP A 5 6.432 0.861 3.684 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.132 1.932 2.923 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.532 1.252 4.544 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.982 2.972 3.267 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.865 2.597 4.266 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.264 0.575 5.532 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.897 3.247 4.948 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.298 1.222 6.219 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.615 2.557 5.928 1.00 0.00 C ATOM 0 H TRP A 5 4.473 -2.323 2.544 1.00 0.00 H new ATOM 0 HA TRP A 5 6.466 -0.478 1.565 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.665 -0.312 3.573 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.961 -1.044 4.497 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.358 1.973 2.171 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.960 3.897 2.838 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.028 -0.453 5.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.138 4.275 4.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.854 0.691 6.977 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.414 3.051 6.461 1.00 0.00 H new ATOM 74 N HIS A 6 8.563 -1.666 2.009 1.00 0.00 N ATOM 75 CA HIS A 6 9.839 -2.326 2.258 1.00 0.00 C ATOM 76 C HIS A 6 10.830 -1.330 2.858 1.00 0.00 C ATOM 77 O HIS A 6 11.657 -1.682 3.699 1.00 0.00 O ATOM 78 CB HIS A 6 10.415 -2.895 0.957 1.00 0.00 C ATOM 79 CG HIS A 6 9.994 -4.332 0.802 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.812 -5.285 0.214 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.840 -4.993 1.149 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.146 -6.454 0.225 1.00 0.00 C ATOM 83 NE2 HIS A 6 8.939 -6.332 0.784 1.00 0.00 N ATOM 0 H HIS A 6 8.586 -0.963 1.270 1.00 0.00 H new ATOM 0 HA HIS A 6 9.672 -3.145 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.065 -2.310 0.107 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.503 -2.824 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.986 -4.542 1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.540 -7.379 -0.170 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.240 -7.063 0.915 1.00 0.00 H new ATOM 91 N ARG A 7 10.727 -0.072 2.417 1.00 0.00 N ATOM 92 CA ARG A 7 11.605 0.994 2.912 1.00 0.00 C ATOM 93 C ARG A 7 11.420 2.269 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.944 2.207 0.940 1.00 0.00 O ATOM 95 CB ARG A 7 13.083 0.564 2.865 1.00 0.00 C ATOM 96 CG ARG A 7 13.604 0.381 4.292 1.00 0.00 C ATOM 97 CD ARG A 7 14.876 -0.466 4.269 1.00 0.00 C ATOM 98 NE ARG A 7 15.723 -0.158 5.424 1.00 0.00 N ATOM 99 CZ ARG A 7 16.957 -0.669 5.560 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.453 -1.496 4.671 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.675 -0.342 6.601 1.00 0.00 N ATOM 0 H ARG A 7 10.047 0.233 1.721 1.00 0.00 H new ATOM 0 HA ARG A 7 11.332 1.194 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.185 -0.367 2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.676 1.315 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.810 1.352 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.845 -0.101 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.615 -1.524 4.275 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.427 -0.279 3.347 1.00 0.00 H new ATOM 0 HE ARG A 7 15.364 0.464 6.148 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.899 -1.762 3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.393 -1.873 4.793 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.297 0.296 7.301 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.614 -0.725 6.714 1.00 0.00 H new ATOM 115 N PRO A 8 11.784 3.440 2.625 1.00 0.00 N ATOM 116 CA PRO A 8 11.641 4.723 1.909 1.00 0.00 C ATOM 117 C PRO A 8 12.793 5.009 0.949 1.00 0.00 C ATOM 118 O PRO A 8 13.443 6.052 1.021 1.00 0.00 O ATOM 119 CB PRO A 8 11.632 5.728 3.049 1.00 0.00 C ATOM 120 CG PRO A 8 12.353 5.079 4.226 1.00 0.00 C ATOM 121 CD PRO A 8 12.355 3.568 3.987 1.00 0.00 C ATOM 0 HA PRO A 8 10.755 4.744 1.274 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.131 6.651 2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.610 5.992 3.322 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.373 5.456 4.306 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.850 5.318 5.163 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.361 3.153 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.752 3.042 4.727 1.00 0.00 H new