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= -0.443 X(o=-0.44,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.569 21.793 20.505 1.00 0.00 N ATOM 51 CA GLN A 5 24.770 22.337 19.812 1.00 0.00 C ATOM 52 C GLN A 5 25.058 21.408 18.655 1.00 0.00 C ATOM 53 O GLN A 5 25.301 20.242 18.884 1.00 0.00 O ATOM 54 CB GLN A 5 25.994 22.360 20.722 1.00 0.00 C ATOM 55 CG GLN A 5 26.090 23.679 21.478 1.00 0.00 C ATOM 56 CD GLN A 5 24.892 24.029 22.376 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.966 23.929 23.583 1.00 0.00 O ATOM 58 NE2 GLN A 5 23.771 24.451 21.880 1.00 0.00 N ATOM 0 HA GLN A 5 24.572 23.362 19.497 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.940 21.534 21.431 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.896 22.211 20.128 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.988 23.656 22.096 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.222 24.482 20.753 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.665 24.550 20.870 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.995 24.684 22.499 1.00 0.00 H new ATOM 67 N PRO A 6 25.047 21.897 17.446 1.00 0.00 N ATOM 68 CA PRO A 6 25.036 20.997 16.276 1.00 0.00 C ATOM 69 C PRO A 6 26.422 20.370 16.027 1.00 0.00 C ATOM 70 O PRO A 6 26.701 19.857 14.958 1.00 0.00 O ATOM 71 CB PRO A 6 24.510 21.887 15.143 1.00 0.00 C ATOM 72 CG PRO A 6 24.677 23.372 15.605 1.00 0.00 C ATOM 73 CD PRO A 6 25.045 23.345 17.104 1.00 0.00 C ATOM 0 HA PRO A 6 24.403 20.118 16.397 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.065 21.706 14.222 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.464 21.665 14.933 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.455 23.870 15.027 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.755 23.931 15.445 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.019 23.799 17.284 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.320 23.896 17.703 1.00 0.00 H new ATOM 81 N TRP A 7 27.266 20.450 17.021 1.00 0.00 N ATOM 82 CA TRP A 7 28.630 19.858 16.902 1.00 0.00 C ATOM 83 C TRP A 7 28.766 18.833 18.018 1.00 0.00 C ATOM 84 O TRP A 7 29.801 18.218 18.169 1.00 0.00 O ATOM 85 CB TRP A 7 29.716 20.928 17.096 1.00 0.00 C ATOM 86 CG TRP A 7 29.917 21.338 18.572 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.637 20.640 19.474 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.462 22.445 19.169 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.569 21.391 20.562 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.881 22.512 20.485 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.685 23.430 18.625 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.519 23.605 21.262 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.316 24.526 19.392 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.738 24.615 20.717 1.00 0.00 C ATOM 0 H TRP A 7 27.068 20.902 17.914 1.00 0.00 H new ATOM 0 HA TRP A 7 28.755 19.417 15.913 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.660 20.554 16.699 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.453 21.811 16.514 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.146 19.697 19.341 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.032 21.112 21.427 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.358 23.355 17.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.845 23.669 22.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.704 25.306 18.964 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.458 25.467 21.318 1.00 0.00 H new