USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 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 :FLIP amide:sc= 0.966 F(o=-0.39,f=0.97) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.959 21.223 19.196 1.00 0.00 N ATOM 60 CA GLN A 5 26.145 21.466 18.314 1.00 0.00 C ATOM 61 C GLN A 5 27.220 20.384 18.362 1.00 0.00 C ATOM 62 O GLN A 5 27.231 19.561 19.245 1.00 0.00 O ATOM 63 CB GLN A 5 26.768 22.836 18.705 1.00 0.00 C ATOM 64 CG GLN A 5 25.784 23.989 18.384 1.00 0.00 C ATOM 65 CD GLN A 5 24.959 24.330 19.628 1.00 0.00 C ATOM 66 OE1 GLN A 5 23.673 24.199 19.588 1.00 0.00 O flip ATOM 67 NE2 GLN A 5 25.471 24.723 20.656 1.00 0.00 N flip ATOM 0 HA GLN A 5 25.776 21.455 17.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.011 22.842 19.768 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.702 22.985 18.164 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.336 24.868 18.051 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.123 23.699 17.567 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.483 24.834 20.711 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.889 24.942 21.464 1.00 0.00 H new ATOM 76 N PRO A 6 28.104 20.402 17.387 1.00 0.00 N ATOM 77 CA PRO A 6 29.432 19.738 17.474 1.00 0.00 C ATOM 78 C PRO A 6 30.216 19.988 18.764 1.00 0.00 C ATOM 79 O PRO A 6 30.797 19.099 19.348 1.00 0.00 O ATOM 80 CB PRO A 6 30.183 20.237 16.267 1.00 0.00 C ATOM 81 CG PRO A 6 29.117 20.659 15.230 1.00 0.00 C ATOM 82 CD PRO A 6 27.895 21.072 16.065 1.00 0.00 C ATOM 0 HA PRO A 6 29.296 18.657 17.493 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.823 21.079 16.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.830 19.458 15.863 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.471 21.485 14.613 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.875 19.838 14.555 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.835 22.155 16.173 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.966 20.747 15.597 1.00 0.00 H new ATOM 90 N TRP A 7 30.203 21.222 19.156 1.00 0.00 N ATOM 91 CA TRP A 7 30.936 21.611 20.399 1.00 0.00 C ATOM 92 C TRP A 7 30.074 21.521 21.672 1.00 0.00 C ATOM 93 O TRP A 7 29.275 22.396 21.967 1.00 0.00 O ATOM 94 CB TRP A 7 31.498 23.074 20.243 1.00 0.00 C ATOM 95 CG TRP A 7 30.877 23.890 19.108 1.00 0.00 C ATOM 96 CD1 TRP A 7 31.321 23.838 17.836 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.854 24.768 19.189 1.00 0.00 C ATOM 98 NE1 TRP A 7 30.536 24.697 17.207 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.617 25.314 17.934 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.078 25.171 20.272 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.612 26.258 17.753 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.069 26.118 20.097 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.836 26.663 18.836 1.00 0.00 C ATOM 0 H TRP A 7 29.721 21.983 18.677 1.00 0.00 H new ATOM 0 HA TRP A 7 31.749 20.895 20.521 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.343 23.608 21.181 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.575 23.018 20.082 1.00 0.00 H new ATOM 0 HD1 TRP A 7 32.123 23.240 17.429 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.634 24.876 16.208 1.00 0.00 H new ATOM 0 HE3 TRP A 7 29.258 24.749 21.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.434 26.677 16.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.468 26.429 20.939 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.056 27.397 18.699 1.00 0.00 H new