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= -0.686 X(o=-0.69,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.491 21.748 20.554 1.00 0.00 N ATOM 51 CA GLN A 5 24.792 22.218 19.996 1.00 0.00 C ATOM 52 C GLN A 5 25.099 21.287 18.845 1.00 0.00 C ATOM 53 O GLN A 5 25.408 20.138 19.072 1.00 0.00 O ATOM 54 CB GLN A 5 25.922 22.104 20.988 1.00 0.00 C ATOM 55 CG GLN A 5 25.958 23.305 21.921 1.00 0.00 C ATOM 56 CD GLN A 5 24.683 23.534 22.749 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.617 23.181 23.908 1.00 0.00 O ATOM 58 NE2 GLN A 5 23.647 24.115 22.230 1.00 0.00 N ATOM 0 HA GLN A 5 24.708 23.268 19.714 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.807 21.190 21.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.870 22.025 20.456 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.799 23.188 22.605 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.151 24.199 21.328 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.669 24.424 21.258 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.810 24.263 22.793 1.00 0.00 H new ATOM 67 N PRO A 6 25.022 21.771 17.639 1.00 0.00 N ATOM 68 CA PRO A 6 25.004 20.876 16.469 1.00 0.00 C ATOM 69 C PRO A 6 26.394 20.294 16.217 1.00 0.00 C ATOM 70 O PRO A 6 26.615 19.604 15.243 1.00 0.00 O ATOM 71 CB PRO A 6 24.479 21.747 15.327 1.00 0.00 C ATOM 72 CG PRO A 6 24.524 23.233 15.819 1.00 0.00 C ATOM 73 CD PRO A 6 24.947 23.214 17.302 1.00 0.00 C ATOM 0 HA PRO A 6 24.368 20.001 16.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.090 21.619 14.433 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.461 21.460 15.061 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.231 23.813 15.225 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.548 23.705 15.704 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.907 23.708 17.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.223 23.733 17.930 1.00 0.00 H new ATOM 81 N TRP A 7 27.301 20.593 17.109 1.00 0.00 N ATOM 82 CA TRP A 7 28.683 20.063 16.942 1.00 0.00 C ATOM 83 C TRP A 7 28.847 18.896 17.892 1.00 0.00 C ATOM 84 O TRP A 7 29.878 18.246 17.867 1.00 0.00 O ATOM 85 CB TRP A 7 29.708 21.151 17.301 1.00 0.00 C ATOM 86 CG TRP A 7 29.886 21.359 18.822 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.597 20.556 19.641 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.416 22.376 19.550 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.506 21.158 20.817 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.810 22.280 20.870 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.638 23.416 19.117 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.422 23.273 21.769 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.246 24.412 20.002 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.641 24.340 21.335 1.00 0.00 C ATOM 0 H TRP A 7 27.147 21.173 17.934 1.00 0.00 H new ATOM 0 HA TRP A 7 28.845 19.753 15.910 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.671 20.889 16.864 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.399 22.093 16.848 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.116 19.641 19.396 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.955 20.772 21.648 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.328 23.462 18.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.728 23.214 22.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.639 25.237 19.658 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.342 25.110 22.031 1.00 0.00 H new