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 -14:sc= 0.698 USER MOD Single : A 6 HIS : no HD1:sc= -0.641 X(o=-0.64,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.048 -2.444 0.026 1.00 0.00 N ATOM 40 CA SER A 4 3.193 -3.188 0.541 1.00 0.00 C ATOM 41 C SER A 4 4.336 -2.239 0.865 1.00 0.00 C ATOM 42 O SER A 4 4.667 -1.345 0.087 1.00 0.00 O ATOM 43 CB SER A 4 3.670 -4.223 -0.479 1.00 0.00 C ATOM 44 OG SER A 4 3.331 -3.784 -1.788 1.00 0.00 O ATOM 0 HA SER A 4 2.879 -3.703 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.748 -4.361 -0.397 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.209 -5.190 -0.276 1.00 0.00 H new ATOM 0 HG SER A 4 2.687 -3.048 -1.730 1.00 0.00 H new ATOM 50 N TRP A 5 4.928 -2.442 2.036 1.00 0.00 N ATOM 51 CA TRP A 5 6.028 -1.597 2.473 1.00 0.00 C ATOM 52 C TRP A 5 7.358 -2.333 2.382 1.00 0.00 C ATOM 53 O TRP A 5 7.422 -3.560 2.462 1.00 0.00 O ATOM 54 CB TRP A 5 5.811 -1.148 3.920 1.00 0.00 C ATOM 55 CG TRP A 5 6.305 0.249 4.082 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.718 1.341 3.549 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.476 0.717 4.804 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.455 2.459 3.902 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.551 2.124 4.678 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.468 0.062 5.549 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.580 2.855 5.274 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.503 0.792 6.149 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.560 2.186 6.014 1.00 0.00 C ATOM 0 H TRP A 5 4.667 -3.177 2.693 1.00 0.00 H new ATOM 0 HA TRP A 5 6.056 -0.729 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.753 -1.204 4.175 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.339 -1.814 4.603 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.822 1.343 2.947 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.219 3.412 3.624 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.434 -1.012 5.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.619 3.929 5.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.262 0.277 6.719 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.359 2.742 6.481 1.00 0.00 H new ATOM 74 N HIS A 6 8.421 -1.554 2.223 1.00 0.00 N ATOM 75 CA HIS A 6 9.767 -2.104 2.129 1.00 0.00 C ATOM 76 C HIS A 6 10.743 -1.162 2.826 1.00 0.00 C ATOM 77 O HIS A 6 11.478 -1.558 3.731 1.00 0.00 O ATOM 78 CB HIS A 6 10.176 -2.270 0.657 1.00 0.00 C ATOM 79 CG HIS A 6 10.238 -3.732 0.297 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.907 -4.186 -0.830 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.722 -4.853 0.900 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.776 -5.524 -0.869 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.062 -5.983 0.163 1.00 0.00 N ATOM 0 H HIS A 6 8.376 -0.537 2.156 1.00 0.00 H new ATOM 0 HA HIS A 6 9.786 -3.082 2.610 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.460 -1.759 0.013 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.147 -1.804 0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.140 -4.857 1.810 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.197 -6.151 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.819 -6.952 0.366 1.00 0.00 H new ATOM 91 N ARG A 7 10.724 0.098 2.391 1.00 0.00 N ATOM 92 CA ARG A 7 11.589 1.141 2.959 1.00 0.00 C ATOM 93 C ARG A 7 11.606 2.362 2.030 1.00 0.00 C ATOM 94 O ARG A 7 11.424 2.224 0.821 1.00 0.00 O ATOM 95 CB ARG A 7 13.035 0.645 3.150 1.00 0.00 C ATOM 96 CG ARG A 7 13.271 0.297 4.622 1.00 0.00 C ATOM 97 CD ARG A 7 14.234 -0.886 4.717 1.00 0.00 C ATOM 98 NE ARG A 7 14.459 -1.261 6.115 1.00 0.00 N ATOM 99 CZ ARG A 7 15.015 -2.433 6.457 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.377 -3.307 5.547 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.198 -2.710 7.719 1.00 0.00 N ATOM 0 H ARG A 7 10.115 0.426 1.641 1.00 0.00 H new ATOM 0 HA ARG A 7 11.183 1.406 3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.215 -0.230 2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.739 1.414 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.682 1.158 5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.325 0.050 5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.829 -1.736 4.168 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.183 -0.627 4.248 1.00 0.00 H new ATOM 0 HE ARG A 7 14.184 -0.611 6.851 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.237 -3.101 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.798 -4.192 5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.919 -2.038 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.620 -3.598 7.990 1.00 0.00 H new ATOM 115 N PRO A 8 11.822 3.571 2.576 1.00 0.00 N ATOM 116 CA PRO A 8 11.856 4.797 1.761 1.00 0.00 C ATOM 117 C PRO A 8 13.224 5.048 1.139 1.00 0.00 C ATOM 118 O PRO A 8 13.832 6.102 1.327 1.00 0.00 O ATOM 119 CB PRO A 8 11.522 5.870 2.783 1.00 0.00 C ATOM 120 CG PRO A 8 11.905 5.322 4.155 1.00 0.00 C ATOM 121 CD PRO A 8 12.045 3.801 4.021 1.00 0.00 C ATOM 0 HA PRO A 8 11.175 4.757 0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.069 6.788 2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.461 6.116 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.841 5.764 4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.144 5.573 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.030 3.457 4.337 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.312 3.273 4.631 1.00 0.00 H new