USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 25 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 5 GLN : amide:sc= 0.954 K(o=0.95,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.544 21.284 19.063 1.00 0.00 N ATOM 60 CA GLN A 5 25.799 21.597 18.312 1.00 0.00 C ATOM 61 C GLN A 5 26.918 20.576 18.559 1.00 0.00 C ATOM 62 O GLN A 5 26.874 19.899 19.556 1.00 0.00 O ATOM 63 CB GLN A 5 26.244 23.044 18.729 1.00 0.00 C ATOM 64 CG GLN A 5 25.020 24.021 18.733 1.00 0.00 C ATOM 65 CD GLN A 5 25.451 25.453 19.078 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.477 25.942 18.649 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.717 26.188 19.857 1.00 0.00 N ATOM 0 HA GLN A 5 25.599 21.543 17.242 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.698 23.019 19.719 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.004 23.409 18.039 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.539 24.009 17.755 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.280 23.677 19.456 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.848 25.816 20.239 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.010 27.138 20.087 1.00 0.00 H new ATOM 76 N PRO A 6 27.891 20.468 17.671 1.00 0.00 N ATOM 77 CA PRO A 6 29.062 19.567 17.881 1.00 0.00 C ATOM 78 C PRO A 6 29.928 19.884 19.102 1.00 0.00 C ATOM 79 O PRO A 6 30.131 19.049 19.960 1.00 0.00 O ATOM 80 CB PRO A 6 29.878 19.657 16.600 1.00 0.00 C ATOM 81 CG PRO A 6 29.143 20.607 15.620 1.00 0.00 C ATOM 82 CD PRO A 6 27.955 21.196 16.368 1.00 0.00 C ATOM 0 HA PRO A 6 28.695 18.563 18.094 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.879 20.032 16.813 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.996 18.669 16.155 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.811 21.397 15.276 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.810 20.064 14.735 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.084 22.267 16.525 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.033 21.065 15.802 1.00 0.00 H new ATOM 90 N TRP A 7 30.425 21.086 19.121 1.00 0.00 N ATOM 91 CA TRP A 7 31.294 21.511 20.260 1.00 0.00 C ATOM 92 C TRP A 7 30.583 21.328 21.616 1.00 0.00 C ATOM 93 O TRP A 7 29.656 22.044 21.950 1.00 0.00 O ATOM 94 CB TRP A 7 31.721 23.015 20.068 1.00 0.00 C ATOM 95 CG TRP A 7 30.593 24.034 20.128 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.388 23.873 19.560 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.634 25.234 20.752 1.00 0.00 C ATOM 98 NE1 TRP A 7 28.755 24.988 19.867 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.411 25.879 20.587 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.645 25.859 21.482 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.193 27.135 21.140 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.430 27.117 22.037 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.203 27.757 21.870 1.00 0.00 C ATOM 0 H TRP A 7 30.271 21.793 18.402 1.00 0.00 H new ATOM 0 HA TRP A 7 32.181 20.877 20.265 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.454 23.266 20.835 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.222 23.111 19.105 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.024 23.032 18.989 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.797 25.155 19.560 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.596 25.366 21.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.242 27.628 21.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.216 27.599 22.599 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.036 28.731 22.305 1.00 0.00 H new