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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.447 -3.188 0.200 1.00 0.00 N ATOM 40 CA SER A 4 3.707 -3.796 0.626 1.00 0.00 C ATOM 41 C SER A 4 4.715 -2.720 0.999 1.00 0.00 C ATOM 42 O SER A 4 5.066 -1.862 0.188 1.00 0.00 O ATOM 43 CB SER A 4 4.293 -4.675 -0.481 1.00 0.00 C ATOM 44 OG SER A 4 4.954 -5.790 0.106 1.00 0.00 O ATOM 0 HA SER A 4 3.499 -4.417 1.497 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.501 -5.016 -1.148 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.993 -4.099 -1.086 1.00 0.00 H new ATOM 0 HG SER A 4 5.329 -6.357 -0.600 1.00 0.00 H new ATOM 50 N TRP A 5 5.167 -2.773 2.244 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.797 2.735 1.00 0.00 C ATOM 52 C TRP A 5 7.556 -2.313 2.579 1.00 0.00 C ATOM 53 O TRP A 5 7.897 -3.404 3.036 1.00 0.00 O ATOM 54 CB TRP A 5 5.851 -1.485 4.207 1.00 0.00 C ATOM 55 CG TRP A 5 6.015 -0.018 4.446 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.234 0.948 3.911 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.007 0.659 5.260 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.685 2.180 4.352 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.778 2.053 5.188 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.071 0.200 6.048 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.584 2.961 5.878 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.884 1.108 6.745 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.640 2.486 6.660 1.00 0.00 C ATOM 0 H TRP A 5 4.886 -3.476 2.928 1.00 0.00 H new ATOM 0 HA TRP A 5 6.022 -0.887 2.144 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.841 -1.797 4.472 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.535 -2.047 4.844 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.397 0.785 3.249 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.263 3.071 4.092 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.267 -0.860 6.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.393 4.022 5.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.701 0.743 7.350 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.268 3.180 7.199 1.00 0.00 H new ATOM 74 N HIS A 6 8.378 -1.508 1.914 1.00 0.00 N ATOM 75 CA HIS A 6 9.776 -1.866 1.673 1.00 0.00 C ATOM 76 C HIS A 6 10.739 -0.846 2.302 1.00 0.00 C ATOM 77 O HIS A 6 11.934 -1.110 2.415 1.00 0.00 O ATOM 78 CB HIS A 6 10.039 -1.927 0.162 1.00 0.00 C ATOM 79 CG HIS A 6 10.271 -3.353 -0.266 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.542 -3.893 -0.382 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.403 -4.361 -0.605 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.405 -5.172 -0.776 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.121 -5.510 -0.927 1.00 0.00 N ATOM 0 H HIS A 6 8.103 -0.603 1.532 1.00 0.00 H new ATOM 0 HA HIS A 6 9.953 -2.838 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.190 -1.510 -0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.908 -1.318 -0.089 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.326 -4.276 -0.620 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.232 -5.844 -0.949 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.748 -6.414 -1.216 1.00 0.00 H new ATOM 91 N ARG A 7 10.201 0.323 2.688 1.00 0.00 N ATOM 92 CA ARG A 7 10.985 1.415 3.294 1.00 0.00 C ATOM 93 C ARG A 7 11.595 2.299 2.201 1.00 0.00 C ATOM 94 O ARG A 7 12.042 1.791 1.173 1.00 0.00 O ATOM 95 CB ARG A 7 12.123 0.922 4.203 1.00 0.00 C ATOM 96 CG ARG A 7 11.584 -0.078 5.222 1.00 0.00 C ATOM 97 CD ARG A 7 12.723 -0.981 5.693 1.00 0.00 C ATOM 98 NE ARG A 7 12.482 -1.447 7.062 1.00 0.00 N ATOM 99 CZ ARG A 7 13.461 -1.951 7.825 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.690 -2.051 7.379 1.00 0.00 N ATOM 101 NH2 ARG A 7 13.186 -2.350 9.037 1.00 0.00 N ATOM 0 H ARG A 7 9.209 0.539 2.589 1.00 0.00 H new ATOM 0 HA ARG A 7 10.283 1.976 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.903 0.455 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.580 1.767 4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.148 0.449 6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.790 -0.677 4.776 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.816 -1.836 5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.667 -0.437 5.649 1.00 0.00 H new ATOM 0 HE ARG A 7 11.539 -1.386 7.446 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.916 -1.742 6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.420 -2.438 7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.233 -2.276 9.394 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.924 -2.735 9.627 1.00 0.00 H new ATOM 115 N PRO A 8 11.627 3.632 2.398 1.00 0.00 N ATOM 116 CA PRO A 8 12.198 4.554 1.396 1.00 0.00 C ATOM 117 C PRO A 8 13.716 4.706 1.501 1.00 0.00 C ATOM 118 O PRO A 8 14.246 5.816 1.468 1.00 0.00 O ATOM 119 CB PRO A 8 11.514 5.863 1.742 1.00 0.00 C ATOM 120 CG PRO A 8 11.105 5.786 3.210 1.00 0.00 C ATOM 121 CD PRO A 8 11.094 4.307 3.606 1.00 0.00 C ATOM 0 HA PRO A 8 12.036 4.201 0.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.186 6.704 1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.642 6.020 1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.804 6.345 3.833 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.121 6.230 3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.717 4.119 4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.089 3.962 3.850 1.00 0.00 H new