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=-8.53e-05 F(o=-0.77,f=-8.5e-05) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.628 21.381 19.239 1.00 0.00 N ATOM 60 CA GLN A 5 25.827 21.583 18.363 1.00 0.00 C ATOM 61 C GLN A 5 26.974 20.587 18.563 1.00 0.00 C ATOM 62 O GLN A 5 26.970 19.838 19.506 1.00 0.00 O ATOM 63 CB GLN A 5 26.369 23.047 18.571 1.00 0.00 C ATOM 64 CG GLN A 5 25.804 23.765 19.838 1.00 0.00 C ATOM 65 CD GLN A 5 26.679 23.464 21.058 1.00 0.00 C ATOM 66 OE1 GLN A 5 27.050 22.254 21.320 1.00 0.00 O flip ATOM 67 NE2 GLN A 5 27.054 24.343 21.802 1.00 0.00 N flip ATOM 0 HA GLN A 5 25.476 21.409 17.346 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.456 23.013 18.641 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.124 23.642 17.691 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.765 24.841 19.667 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.782 23.435 20.025 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.781 25.310 21.627 1.00 0.00 H new ATOM 0 HE22 GLN A 5 27.643 24.116 22.604 1.00 0.00 H new ATOM 76 N PRO A 6 27.929 20.581 17.656 1.00 0.00 N ATOM 77 CA PRO A 6 29.137 19.711 17.753 1.00 0.00 C ATOM 78 C PRO A 6 30.013 19.963 18.981 1.00 0.00 C ATOM 79 O PRO A 6 30.360 19.083 19.741 1.00 0.00 O ATOM 80 CB PRO A 6 29.918 19.946 16.454 1.00 0.00 C ATOM 81 CG PRO A 6 29.291 21.158 15.736 1.00 0.00 C ATOM 82 CD PRO A 6 27.964 21.461 16.440 1.00 0.00 C ATOM 0 HA PRO A 6 28.824 18.674 17.878 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.970 20.133 16.670 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.875 19.062 15.818 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.957 22.020 15.782 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.126 20.938 14.681 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.901 22.513 16.718 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.118 21.254 15.784 1.00 0.00 H new ATOM 90 N TRP A 7 30.362 21.208 19.102 1.00 0.00 N ATOM 91 CA TRP A 7 31.230 21.618 20.242 1.00 0.00 C ATOM 92 C TRP A 7 30.584 21.565 21.628 1.00 0.00 C ATOM 93 O TRP A 7 29.942 22.498 22.066 1.00 0.00 O ATOM 94 CB TRP A 7 31.778 23.048 19.951 1.00 0.00 C ATOM 95 CG TRP A 7 30.813 23.893 19.105 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.680 24.367 19.631 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.917 24.285 17.815 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.140 25.044 18.622 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.808 25.051 17.486 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.914 24.051 16.869 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.694 25.583 16.191 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.800 24.576 15.573 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.684 25.336 15.247 1.00 0.00 C ATOM 0 H TRP A 7 30.088 21.958 18.467 1.00 0.00 H new ATOM 0 HA TRP A 7 32.027 20.876 20.298 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.969 23.558 20.895 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.734 22.968 19.433 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.296 24.233 20.632 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.251 25.534 18.722 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.779 23.462 17.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.836 26.185 15.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.570 24.392 14.838 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.584 25.739 14.250 1.00 0.00 H new