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= -0.447 X(o=-0.45,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.556 21.349 19.094 1.00 0.00 N ATOM 60 CA GLN A 5 25.781 21.472 18.241 1.00 0.00 C ATOM 61 C GLN A 5 26.870 20.408 18.504 1.00 0.00 C ATOM 62 O GLN A 5 26.706 19.649 19.429 1.00 0.00 O ATOM 63 CB GLN A 5 26.386 22.909 18.440 1.00 0.00 C ATOM 64 CG GLN A 5 25.410 23.950 19.100 1.00 0.00 C ATOM 65 CD GLN A 5 25.356 23.805 20.626 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.316 23.553 21.200 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.436 23.930 21.333 1.00 0.00 N ATOM 0 HA GLN A 5 25.459 21.302 17.214 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.281 22.829 19.057 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.702 23.293 17.470 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.731 24.960 18.844 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.409 23.819 18.688 1.00 0.00 H new ATOM 0 HE21 GLN A 5 27.323 24.141 20.876 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.398 23.817 22.346 1.00 0.00 H new ATOM 76 N PRO A 6 27.938 20.353 17.733 1.00 0.00 N ATOM 77 CA PRO A 6 29.092 19.458 18.021 1.00 0.00 C ATOM 78 C PRO A 6 29.911 19.897 19.256 1.00 0.00 C ATOM 79 O PRO A 6 29.884 19.261 20.274 1.00 0.00 O ATOM 80 CB PRO A 6 29.920 19.418 16.732 1.00 0.00 C ATOM 81 CG PRO A 6 29.491 20.657 15.889 1.00 0.00 C ATOM 82 CD PRO A 6 28.148 21.151 16.472 1.00 0.00 C ATOM 0 HA PRO A 6 28.749 18.460 18.295 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.986 19.452 16.955 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.738 18.494 16.183 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.247 21.441 15.942 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.381 20.390 14.838 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.182 22.219 16.685 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.332 20.992 15.767 1.00 0.00 H new ATOM 90 N TRP A 7 30.642 20.960 19.072 1.00 0.00 N ATOM 91 CA TRP A 7 31.502 21.515 20.204 1.00 0.00 C ATOM 92 C TRP A 7 30.742 21.596 21.560 1.00 0.00 C ATOM 93 O TRP A 7 30.142 22.597 21.904 1.00 0.00 O ATOM 94 CB TRP A 7 31.945 22.967 19.712 1.00 0.00 C ATOM 95 CG TRP A 7 30.778 23.951 19.630 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.633 23.670 18.987 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.715 25.162 20.151 1.00 0.00 C ATOM 98 NE1 TRP A 7 28.905 24.754 19.183 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.460 25.721 19.859 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.628 25.880 20.888 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.151 27.010 20.314 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.338 27.168 21.356 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.091 27.723 21.069 1.00 0.00 C ATOM 0 H TRP A 7 30.695 21.481 18.197 1.00 0.00 H new ATOM 0 HA TRP A 7 32.350 20.859 20.400 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.699 23.361 20.394 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.414 22.885 18.731 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.371 22.775 18.442 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.954 24.831 18.823 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.589 25.441 21.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.193 27.451 20.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.067 27.722 21.929 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.848 28.711 21.432 1.00 0.00 H new