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= -0.857 F(o=-1.6,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.492 21.537 20.606 1.00 0.00 N ATOM 51 CA GLN A 5 24.722 22.001 19.913 1.00 0.00 C ATOM 52 C GLN A 5 24.892 21.083 18.731 1.00 0.00 C ATOM 53 O GLN A 5 25.112 19.908 18.938 1.00 0.00 O ATOM 54 CB GLN A 5 25.980 21.865 20.760 1.00 0.00 C ATOM 55 CG GLN A 5 26.024 22.961 21.790 1.00 0.00 C ATOM 56 CD GLN A 5 24.883 22.864 22.809 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.505 21.708 23.255 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.317 23.856 23.215 1.00 0.00 N flip ATOM 0 HA GLN A 5 24.606 23.056 19.665 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.995 20.892 21.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.864 21.915 20.125 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.978 22.922 22.315 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.976 23.927 21.288 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.597 24.777 22.878 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.560 23.770 23.894 1.00 0.00 H new ATOM 67 N PRO A 6 24.804 21.591 17.533 1.00 0.00 N ATOM 68 CA PRO A 6 24.838 20.701 16.366 1.00 0.00 C ATOM 69 C PRO A 6 26.259 20.204 16.103 1.00 0.00 C ATOM 70 O PRO A 6 26.576 19.734 15.024 1.00 0.00 O ATOM 71 CB PRO A 6 24.234 21.548 15.229 1.00 0.00 C ATOM 72 CG PRO A 6 24.176 23.041 15.749 1.00 0.00 C ATOM 73 CD PRO A 6 24.666 23.031 17.212 1.00 0.00 C ATOM 0 HA PRO A 6 24.268 19.781 16.493 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.844 21.476 14.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.238 21.191 14.969 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.805 23.687 15.136 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.160 23.432 15.686 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.615 23.557 17.319 1.00 0.00 H new ATOM 0 HD3 PRO A 6 23.953 23.521 17.875 1.00 0.00 H new ATOM 81 N TRP A 7 27.093 20.340 17.097 1.00 0.00 N ATOM 82 CA TRP A 7 28.490 19.876 16.965 1.00 0.00 C ATOM 83 C TRP A 7 28.721 18.889 18.088 1.00 0.00 C ATOM 84 O TRP A 7 29.804 18.355 18.199 1.00 0.00 O ATOM 85 CB TRP A 7 29.445 21.083 17.090 1.00 0.00 C ATOM 86 CG TRP A 7 29.724 21.490 18.546 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.596 20.855 19.353 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.198 22.523 19.220 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.539 21.560 20.468 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.724 22.596 20.493 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.260 23.431 18.795 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.313 23.610 21.349 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.838 24.448 19.639 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.370 24.539 20.922 1.00 0.00 C ATOM 0 H TRP A 7 26.859 20.756 17.998 1.00 0.00 H new ATOM 0 HA TRP A 7 28.674 19.407 15.999 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.389 20.843 16.600 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.017 21.933 16.558 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.195 19.982 19.140 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.105 21.312 21.280 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.849 23.353 17.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.725 23.677 22.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.102 25.164 19.303 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.051 25.330 21.585 1.00 0.00 H new