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=-0.0025) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.769 -2.902 -0.829 1.00 0.00 N ATOM 40 CA SER A 4 3.457 -3.320 0.389 1.00 0.00 C ATOM 41 C SER A 4 4.613 -2.382 0.695 1.00 0.00 C ATOM 42 O SER A 4 5.144 -1.711 -0.189 1.00 0.00 O ATOM 43 CB SER A 4 3.990 -4.746 0.247 1.00 0.00 C ATOM 44 OG SER A 4 4.286 -5.267 1.536 1.00 0.00 O ATOM 0 HA SER A 4 2.738 -3.287 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.252 -5.375 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.885 -4.752 -0.375 1.00 0.00 H new ATOM 0 HG SER A 4 4.626 -6.182 1.449 1.00 0.00 H new ATOM 50 N TRP A 5 4.988 -2.337 1.967 1.00 0.00 N ATOM 51 CA TRP A 5 6.071 -1.471 2.402 1.00 0.00 C ATOM 52 C TRP A 5 7.381 -2.242 2.511 1.00 0.00 C ATOM 53 O TRP A 5 7.411 -3.400 2.928 1.00 0.00 O ATOM 54 CB TRP A 5 5.741 -0.866 3.765 1.00 0.00 C ATOM 55 CG TRP A 5 6.346 0.491 3.861 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.888 1.589 3.224 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.510 0.910 4.621 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.700 2.664 3.548 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.716 2.292 4.410 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.397 0.226 5.468 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.770 2.974 5.021 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.456 0.906 6.084 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.644 2.276 5.861 1.00 0.00 C ATOM 0 H TRP A 5 4.559 -2.888 2.711 1.00 0.00 H new ATOM 0 HA TRP A 5 6.185 -0.682 1.659 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.661 -0.805 3.897 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.124 -1.504 4.561 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.030 1.624 2.569 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.565 3.611 3.195 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.262 -0.831 5.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.909 4.031 4.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.131 0.371 6.735 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.464 2.793 6.338 1.00 0.00 H new ATOM 74 N HIS A 6 8.464 -1.571 2.138 1.00 0.00 N ATOM 75 CA HIS A 6 9.790 -2.173 2.197 1.00 0.00 C ATOM 76 C HIS A 6 10.766 -1.203 2.857 1.00 0.00 C ATOM 77 O HIS A 6 11.507 -1.566 3.770 1.00 0.00 O ATOM 78 CB HIS A 6 10.287 -2.512 0.785 1.00 0.00 C ATOM 79 CG HIS A 6 10.162 -3.993 0.538 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.255 -4.844 0.589 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.082 -4.785 0.235 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.812 -6.087 0.323 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.496 -6.107 0.100 1.00 0.00 N ATOM 0 H HIS A 6 8.450 -0.612 1.792 1.00 0.00 H new ATOM 0 HA HIS A 6 9.731 -3.091 2.782 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.708 -1.961 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.326 -2.202 0.672 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.067 -4.436 0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.445 -6.962 0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.918 -6.917 -0.122 1.00 0.00 H new ATOM 91 N ARG A 7 10.746 0.042 2.381 1.00 0.00 N ATOM 92 CA ARG A 7 11.622 1.087 2.918 1.00 0.00 C ATOM 93 C ARG A 7 11.521 2.352 2.055 1.00 0.00 C ATOM 94 O ARG A 7 11.141 2.281 0.886 1.00 0.00 O ATOM 95 CB ARG A 7 13.089 0.620 2.951 1.00 0.00 C ATOM 96 CG ARG A 7 13.527 0.399 4.401 1.00 0.00 C ATOM 97 CD ARG A 7 14.793 -0.461 4.431 1.00 0.00 C ATOM 98 NE ARG A 7 15.673 -0.043 5.524 1.00 0.00 N ATOM 99 CZ ARG A 7 16.786 -0.718 5.841 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.141 -1.795 5.180 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.531 -0.297 6.826 1.00 0.00 N ATOM 0 H ARG A 7 10.134 0.353 1.626 1.00 0.00 H new ATOM 0 HA ARG A 7 11.298 1.302 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.200 -0.303 2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.729 1.365 2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.715 1.358 4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.730 -0.090 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.524 -1.510 4.554 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.319 -0.377 3.480 1.00 0.00 H new ATOM 0 HE ARG A 7 15.431 0.789 6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.565 -2.133 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.992 -2.294 5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.264 0.539 7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.380 -0.804 7.076 1.00 0.00 H new ATOM 115 N PRO A 8 11.862 3.525 2.614 1.00 0.00 N ATOM 116 CA PRO A 8 11.804 4.792 1.865 1.00 0.00 C ATOM 117 C PRO A 8 13.051 5.023 1.018 1.00 0.00 C ATOM 118 O PRO A 8 13.742 6.033 1.156 1.00 0.00 O ATOM 119 CB PRO A 8 11.707 5.821 2.978 1.00 0.00 C ATOM 120 CG PRO A 8 12.303 5.188 4.231 1.00 0.00 C ATOM 121 CD PRO A 8 12.323 3.671 4.014 1.00 0.00 C ATOM 0 HA PRO A 8 10.980 4.824 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.248 6.729 2.711 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.669 6.107 3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.311 5.564 4.408 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.709 5.442 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.321 3.257 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.663 3.155 4.711 1.00 0.00 H new