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= -0.553 X(o=-0.55,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.163 -3.344 -0.974 1.00 0.00 N ATOM 40 CA SER A 4 3.581 -3.507 0.415 1.00 0.00 C ATOM 41 C SER A 4 4.825 -2.682 0.694 1.00 0.00 C ATOM 42 O SER A 4 5.640 -2.427 -0.193 1.00 0.00 O ATOM 43 CB SER A 4 3.872 -4.976 0.726 1.00 0.00 C ATOM 44 OG SER A 4 2.677 -5.609 1.163 1.00 0.00 O ATOM 0 HA SER A 4 2.766 -3.163 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.260 -5.478 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.640 -5.052 1.496 1.00 0.00 H new ATOM 0 HG SER A 4 2.860 -6.551 1.362 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.260 1.941 1.00 0.00 N ATOM 51 CA TRP A 5 6.072 -1.451 2.360 1.00 0.00 C ATOM 52 C TRP A 5 7.359 -2.263 2.358 1.00 0.00 C ATOM 53 O TRP A 5 7.344 -3.493 2.414 1.00 0.00 O ATOM 54 CB TRP A 5 5.826 -0.906 3.763 1.00 0.00 C ATOM 55 CG TRP A 5 6.475 0.429 3.892 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.054 1.558 3.283 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.655 0.789 4.659 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.902 2.596 3.633 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.908 2.168 4.481 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.520 0.055 5.485 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.987 2.799 5.104 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.604 0.683 6.113 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.838 2.052 5.924 1.00 0.00 C ATOM 0 H TRP A 5 4.275 -2.466 2.681 1.00 0.00 H new ATOM 0 HA TRP A 5 6.176 -0.627 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.756 -0.823 3.951 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.228 -1.592 4.508 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.197 1.639 2.630 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.798 3.557 3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.349 -1.000 5.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.162 3.854 4.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.263 0.108 6.747 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.675 2.529 6.411 1.00 0.00 H new ATOM 74 N HIS A 6 8.471 -1.546 2.296 1.00 0.00 N ATOM 75 CA HIS A 6 9.787 -2.175 2.289 1.00 0.00 C ATOM 76 C HIS A 6 10.813 -1.218 2.883 1.00 0.00 C ATOM 77 O HIS A 6 11.595 -1.582 3.762 1.00 0.00 O ATOM 78 CB HIS A 6 10.193 -2.541 0.851 1.00 0.00 C ATOM 79 CG HIS A 6 10.325 -4.035 0.716 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.146 -4.622 -0.234 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.744 -5.073 1.403 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.038 -5.956 -0.095 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.196 -6.285 0.889 1.00 0.00 N ATOM 0 H HIS A 6 8.490 -0.527 2.250 1.00 0.00 H new ATOM 0 HA HIS A 6 9.748 -3.085 2.887 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.448 -2.169 0.148 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.138 -2.060 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.043 -4.965 2.218 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.567 -6.673 -0.705 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.940 -7.223 1.197 1.00 0.00 H new ATOM 91 N ARG A 7 10.794 0.017 2.388 1.00 0.00 N ATOM 92 CA ARG A 7 11.715 1.048 2.865 1.00 0.00 C ATOM 93 C ARG A 7 11.528 2.335 2.053 1.00 0.00 C ATOM 94 O ARG A 7 11.050 2.292 0.919 1.00 0.00 O ATOM 95 CB ARG A 7 13.174 0.580 2.741 1.00 0.00 C ATOM 96 CG ARG A 7 13.722 0.227 4.127 1.00 0.00 C ATOM 97 CD ARG A 7 14.718 -0.930 4.013 1.00 0.00 C ATOM 98 NE ARG A 7 15.841 -0.738 4.934 1.00 0.00 N ATOM 99 CZ ARG A 7 15.734 -0.980 6.248 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.608 -1.400 6.774 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.769 -0.793 7.021 1.00 0.00 N ATOM 0 H ARG A 7 10.153 0.329 1.658 1.00 0.00 H new ATOM 0 HA ARG A 7 11.494 1.239 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.233 -0.288 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.781 1.364 2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.210 1.097 4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.904 -0.050 4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.216 -1.872 4.235 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.088 -0.999 2.990 1.00 0.00 H new ATOM 0 HE ARG A 7 16.733 -0.410 4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.792 -1.549 6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.549 -1.578 7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.650 -0.465 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.697 -0.974 8.022 1.00 0.00 H new ATOM 115 N PRO A 8 11.901 3.496 2.616 1.00 0.00 N ATOM 116 CA PRO A 8 11.761 4.783 1.914 1.00 0.00 C ATOM 117 C PRO A 8 12.919 5.060 0.962 1.00 0.00 C ATOM 118 O PRO A 8 13.596 6.084 1.056 1.00 0.00 O ATOM 119 CB PRO A 8 11.750 5.779 3.061 1.00 0.00 C ATOM 120 CG PRO A 8 12.461 5.118 4.238 1.00 0.00 C ATOM 121 CD PRO A 8 12.480 3.608 3.976 1.00 0.00 C ATOM 0 HA PRO A 8 10.876 4.821 1.280 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.255 6.701 2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.728 6.046 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.476 5.503 4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.943 5.339 5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.492 3.204 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.889 3.064 4.712 1.00 0.00 H new