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= -0.606 F(o=-1.2,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.485 21.616 20.555 1.00 0.00 N ATOM 51 CA GLN A 5 24.767 22.050 19.948 1.00 0.00 C ATOM 52 C GLN A 5 24.914 21.162 18.736 1.00 0.00 C ATOM 53 O GLN A 5 25.076 19.972 18.902 1.00 0.00 O ATOM 54 CB GLN A 5 25.970 21.788 20.825 1.00 0.00 C ATOM 55 CG GLN A 5 26.034 22.785 21.956 1.00 0.00 C ATOM 56 CD GLN A 5 24.893 22.647 22.972 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.445 21.472 23.292 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.387 23.617 23.498 1.00 0.00 N flip ATOM 0 HA GLN A 5 24.738 23.123 19.758 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.919 20.777 21.228 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.881 21.848 20.229 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.985 22.670 22.475 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.017 23.793 21.540 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.718 24.554 23.266 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.631 23.495 24.172 1.00 0.00 H new ATOM 67 N PRO A 6 24.868 21.692 17.551 1.00 0.00 N ATOM 68 CA PRO A 6 24.865 20.828 16.356 1.00 0.00 C ATOM 69 C PRO A 6 26.258 20.257 16.100 1.00 0.00 C ATOM 70 O PRO A 6 26.514 19.632 15.086 1.00 0.00 O ATOM 71 CB PRO A 6 24.334 21.734 15.236 1.00 0.00 C ATOM 72 CG PRO A 6 24.364 23.208 15.784 1.00 0.00 C ATOM 73 CD PRO A 6 24.808 23.144 17.261 1.00 0.00 C ATOM 0 HA PRO A 6 24.237 19.942 16.452 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.950 21.643 14.341 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.320 21.447 14.956 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.054 23.819 15.202 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.380 23.669 15.699 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.777 23.621 17.408 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.099 23.653 17.914 1.00 0.00 H new ATOM 81 N TRP A 7 27.129 20.498 17.045 1.00 0.00 N ATOM 82 CA TRP A 7 28.516 19.991 16.915 1.00 0.00 C ATOM 83 C TRP A 7 28.706 18.902 17.962 1.00 0.00 C ATOM 84 O TRP A 7 29.751 18.280 17.977 1.00 0.00 O ATOM 85 CB TRP A 7 29.507 21.152 17.175 1.00 0.00 C ATOM 86 CG TRP A 7 29.765 21.395 18.673 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.566 20.626 19.441 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.280 22.387 19.428 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.517 21.218 20.620 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.767 22.300 20.724 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.415 23.394 19.068 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.390 23.248 21.664 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.024 24.347 20.000 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.521 24.273 21.302 1.00 0.00 C ATOM 0 H TRP A 7 26.935 21.023 17.897 1.00 0.00 H new ATOM 0 HA TRP A 7 28.697 19.592 15.917 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.453 20.934 16.679 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.115 22.065 16.726 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.115 19.740 19.159 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.037 20.854 21.418 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.038 23.444 18.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.770 23.191 22.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.343 25.137 19.720 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.230 25.014 22.032 1.00 0.00 H new