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= -0.282 X(o=-0.28,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.612 21.731 20.427 1.00 0.00 N ATOM 51 CA GLN A 5 24.914 22.296 19.982 1.00 0.00 C ATOM 52 C GLN A 5 25.152 21.480 18.746 1.00 0.00 C ATOM 53 O GLN A 5 25.463 20.323 18.892 1.00 0.00 O ATOM 54 CB GLN A 5 26.089 22.005 20.895 1.00 0.00 C ATOM 55 CG GLN A 5 26.234 23.037 21.973 1.00 0.00 C ATOM 56 CD GLN A 5 25.041 23.072 22.938 1.00 0.00 C ATOM 57 OE1 GLN A 5 25.075 22.509 24.016 1.00 0.00 O ATOM 58 NE2 GLN A 5 23.958 23.704 22.629 1.00 0.00 N ATOM 0 HA GLN A 5 24.857 23.382 19.907 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.960 21.023 21.349 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.005 21.966 20.305 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.145 22.838 22.538 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.351 24.019 21.514 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.888 24.189 21.735 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.172 23.718 23.279 1.00 0.00 H new ATOM 67 N PRO A 6 25.036 22.017 17.569 1.00 0.00 N ATOM 68 CA PRO A 6 24.963 21.151 16.379 1.00 0.00 C ATOM 69 C PRO A 6 26.339 20.522 16.077 1.00 0.00 C ATOM 70 O PRO A 6 26.567 19.994 15.008 1.00 0.00 O ATOM 71 CB PRO A 6 24.416 22.072 15.283 1.00 0.00 C ATOM 72 CG PRO A 6 24.413 23.535 15.856 1.00 0.00 C ATOM 73 CD PRO A 6 24.972 23.466 17.293 1.00 0.00 C ATOM 0 HA PRO A 6 24.314 20.283 16.494 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.034 22.012 14.387 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.409 21.770 14.996 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.024 24.191 15.237 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.403 23.946 15.856 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.955 23.932 17.364 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.323 23.981 18.001 1.00 0.00 H new ATOM 81 N TRP A 7 27.230 20.612 17.035 1.00 0.00 N ATOM 82 CA TRP A 7 28.585 20.032 16.863 1.00 0.00 C ATOM 83 C TRP A 7 28.716 18.892 17.879 1.00 0.00 C ATOM 84 O TRP A 7 29.748 18.247 17.915 1.00 0.00 O ATOM 85 CB TRP A 7 29.656 21.109 17.158 1.00 0.00 C ATOM 86 CG TRP A 7 29.920 21.306 18.667 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.657 20.469 19.425 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.506 22.316 19.441 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.642 21.040 20.616 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.975 22.171 20.734 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.727 23.390 19.091 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.658 23.140 21.691 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.401 24.360 20.036 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.872 24.235 21.340 1.00 0.00 C ATOM 0 H TRP A 7 27.068 21.067 17.933 1.00 0.00 H new ATOM 0 HA TRP A 7 28.727 19.671 15.844 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.588 20.830 16.666 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.338 22.057 16.724 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.143 19.551 19.129 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.126 20.623 21.411 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.365 23.484 18.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 30.023 23.039 22.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.787 25.204 19.759 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.629 24.985 22.078 1.00 0.00 H new