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= -3.27! K(o=-3.3!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.607 21.212 19.017 1.00 0.00 N ATOM 60 CA GLN A 5 25.848 21.359 18.176 1.00 0.00 C ATOM 61 C GLN A 5 26.976 20.396 18.535 1.00 0.00 C ATOM 62 O GLN A 5 26.893 19.723 19.545 1.00 0.00 O ATOM 63 CB GLN A 5 26.371 22.831 18.309 1.00 0.00 C ATOM 64 CG GLN A 5 25.590 23.681 19.386 1.00 0.00 C ATOM 65 CD GLN A 5 25.845 23.172 20.824 1.00 0.00 C ATOM 66 OE1 GLN A 5 25.807 23.939 21.756 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.107 21.931 21.102 1.00 0.00 N ATOM 0 HA GLN A 5 25.558 21.114 17.154 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.429 22.810 18.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.292 23.325 17.341 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.893 24.725 19.312 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.522 23.643 19.172 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.152 21.239 20.354 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.268 21.648 22.069 1.00 0.00 H new ATOM 76 N PRO A 6 27.999 20.326 17.733 1.00 0.00 N ATOM 77 CA PRO A 6 29.164 19.438 17.978 1.00 0.00 C ATOM 78 C PRO A 6 30.045 19.775 19.198 1.00 0.00 C ATOM 79 O PRO A 6 30.246 18.969 20.076 1.00 0.00 O ATOM 80 CB PRO A 6 30.001 19.469 16.701 1.00 0.00 C ATOM 81 CG PRO A 6 29.468 20.595 15.812 1.00 0.00 C ATOM 82 CD PRO A 6 28.172 21.108 16.461 1.00 0.00 C ATOM 0 HA PRO A 6 28.769 18.452 18.225 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.052 19.636 16.938 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.940 18.512 16.182 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.200 21.398 15.727 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.276 20.231 14.803 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.237 22.176 16.667 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.320 20.963 15.796 1.00 0.00 H new ATOM 90 N TRP A 7 30.531 20.986 19.163 1.00 0.00 N ATOM 91 CA TRP A 7 31.422 21.490 20.253 1.00 0.00 C ATOM 92 C TRP A 7 30.789 21.549 21.668 1.00 0.00 C ATOM 93 O TRP A 7 30.413 22.621 22.114 1.00 0.00 O ATOM 94 CB TRP A 7 31.965 22.896 19.828 1.00 0.00 C ATOM 95 CG TRP A 7 30.865 23.916 19.534 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.527 23.737 19.686 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.083 25.157 19.074 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.016 24.896 19.306 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.868 25.823 18.910 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.281 25.804 18.762 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.839 27.140 18.445 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.260 27.122 18.294 1.00 0.00 C ATOM 103 CH2 TRP A 7 31.043 27.797 18.132 1.00 0.00 C ATOM 0 H TRP A 7 30.348 21.657 18.417 1.00 0.00 H new ATOM 0 HA TRP A 7 32.224 20.759 20.361 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.605 23.283 20.621 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.589 22.782 18.942 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.005 22.858 20.034 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.010 25.066 19.318 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.222 25.287 18.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.896 27.652 18.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 33.187 27.622 18.056 1.00 0.00 H new ATOM 0 HH2 TRP A 7 31.029 28.814 17.769 1.00 0.00 H new