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= -1.17 F(o=-2.9,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.872 21.341 19.152 1.00 0.00 N ATOM 60 CA GLN A 5 26.067 21.494 18.266 1.00 0.00 C ATOM 61 C GLN A 5 27.137 20.418 18.423 1.00 0.00 C ATOM 62 O GLN A 5 27.147 19.714 19.402 1.00 0.00 O ATOM 63 CB GLN A 5 26.686 22.908 18.542 1.00 0.00 C ATOM 64 CG GLN A 5 25.587 24.028 18.710 1.00 0.00 C ATOM 65 CD GLN A 5 24.985 24.069 20.125 1.00 0.00 C ATOM 66 OE1 GLN A 5 25.467 23.310 21.065 1.00 0.00 O flip ATOM 67 NE2 GLN A 5 24.053 24.803 20.399 1.00 0.00 N flip ATOM 0 HA GLN A 5 25.717 21.383 17.240 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.296 22.864 19.444 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.351 23.176 17.721 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.026 24.998 18.479 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.790 23.859 17.986 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.654 25.410 19.683 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.671 24.811 21.345 1.00 0.00 H new ATOM 76 N PRO A 6 28.019 20.301 17.456 1.00 0.00 N ATOM 77 CA PRO A 6 29.249 19.472 17.576 1.00 0.00 C ATOM 78 C PRO A 6 30.056 19.715 18.851 1.00 0.00 C ATOM 79 O PRO A 6 30.530 18.793 19.493 1.00 0.00 O ATOM 80 CB PRO A 6 30.061 19.794 16.338 1.00 0.00 C ATOM 81 CG PRO A 6 29.071 20.377 15.301 1.00 0.00 C ATOM 82 CD PRO A 6 27.921 20.958 16.121 1.00 0.00 C ATOM 0 HA PRO A 6 28.980 18.418 17.648 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.849 20.511 16.567 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.547 18.899 15.950 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.547 21.146 14.692 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.716 19.604 14.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.008 22.041 16.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.959 20.752 15.651 1.00 0.00 H new ATOM 90 N TRP A 7 30.186 20.966 19.142 1.00 0.00 N ATOM 91 CA TRP A 7 30.958 21.342 20.355 1.00 0.00 C ATOM 92 C TRP A 7 30.013 21.317 21.565 1.00 0.00 C ATOM 93 O TRP A 7 29.040 22.042 21.626 1.00 0.00 O ATOM 94 CB TRP A 7 31.588 22.769 20.133 1.00 0.00 C ATOM 95 CG TRP A 7 30.569 23.899 20.000 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.849 24.098 18.886 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.247 24.828 20.927 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.111 25.152 19.189 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.276 25.666 20.395 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.711 25.050 22.225 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.761 26.717 21.144 1.00 0.00 C ATOM 102 CZ3 TRP A 7 30.202 26.108 22.979 1.00 0.00 C ATOM 103 CH2 TRP A 7 29.228 26.942 22.438 1.00 0.00 C ATOM 0 H TRP A 7 29.799 21.742 18.604 1.00 0.00 H new ATOM 0 HA TRP A 7 31.770 20.639 20.542 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.252 22.993 20.968 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.203 22.744 19.234 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.868 23.534 17.965 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.447 25.549 18.524 1.00 0.00 H new ATOM 0 HE3 TRP A 7 31.465 24.402 22.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.000 27.358 20.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 30.564 26.280 23.982 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.835 27.762 23.020 1.00 0.00 H new