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= -0.133 F(o=-0.69,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.637 21.815 20.496 1.00 0.00 N ATOM 51 CA GLN A 5 24.835 22.382 19.827 1.00 0.00 C ATOM 52 C GLN A 5 25.064 21.431 18.672 1.00 0.00 C ATOM 53 O GLN A 5 25.250 20.258 18.910 1.00 0.00 O ATOM 54 CB GLN A 5 26.057 22.343 20.729 1.00 0.00 C ATOM 55 CG GLN A 5 26.140 23.598 21.586 1.00 0.00 C ATOM 56 CD GLN A 5 24.893 23.893 22.420 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.825 24.408 21.898 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.863 23.661 23.614 1.00 0.00 N flip ATOM 0 HA GLN A 5 24.685 23.424 19.544 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.013 21.462 21.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.958 22.251 20.123 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.994 23.506 22.257 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.335 24.451 20.937 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.677 23.255 24.075 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.024 23.872 24.154 1.00 0.00 H new ATOM 67 N PRO A 6 25.063 21.911 17.461 1.00 0.00 N ATOM 68 CA PRO A 6 25.012 21.004 16.297 1.00 0.00 C ATOM 69 C PRO A 6 26.376 20.330 16.075 1.00 0.00 C ATOM 70 O PRO A 6 26.602 19.664 15.082 1.00 0.00 O ATOM 71 CB PRO A 6 24.548 21.897 15.147 1.00 0.00 C ATOM 72 CG PRO A 6 24.758 23.380 15.601 1.00 0.00 C ATOM 73 CD PRO A 6 25.108 23.352 17.103 1.00 0.00 C ATOM 0 HA PRO A 6 24.329 20.163 16.417 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.118 21.687 14.242 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.500 21.711 14.914 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.559 23.848 15.028 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.856 23.967 15.427 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.094 23.778 17.290 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.394 23.930 17.689 1.00 0.00 H new ATOM 81 N TRP A 7 27.268 20.530 17.010 1.00 0.00 N ATOM 82 CA TRP A 7 28.623 19.913 16.905 1.00 0.00 C ATOM 83 C TRP A 7 28.701 18.873 18.010 1.00 0.00 C ATOM 84 O TRP A 7 29.717 18.226 18.151 1.00 0.00 O ATOM 85 CB TRP A 7 29.726 20.979 17.138 1.00 0.00 C ATOM 86 CG TRP A 7 29.942 21.331 18.628 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.644 20.573 19.499 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.519 22.421 19.280 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.601 21.266 20.624 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.944 22.411 20.600 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.763 23.453 18.778 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.599 23.481 21.420 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.418 24.524 19.594 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.841 24.538 20.923 1.00 0.00 C ATOM 0 H TRP A 7 27.115 21.096 17.845 1.00 0.00 H new ATOM 0 HA TRP A 7 28.775 19.479 15.917 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.665 20.616 16.719 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.464 21.886 16.593 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.127 19.624 19.318 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.056 20.931 21.473 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.437 23.432 17.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.922 23.492 22.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.827 25.339 19.202 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.581 25.367 21.565 1.00 0.00 H new