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= -1.64! C(o=-1.6!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.674 21.231 19.042 1.00 0.00 N ATOM 60 CA GLN A 5 25.920 21.428 18.215 1.00 0.00 C ATOM 61 C GLN A 5 27.067 20.410 18.462 1.00 0.00 C ATOM 62 O GLN A 5 26.995 19.604 19.356 1.00 0.00 O ATOM 63 CB GLN A 5 26.442 22.883 18.422 1.00 0.00 C ATOM 64 CG GLN A 5 25.435 23.835 19.166 1.00 0.00 C ATOM 65 CD GLN A 5 25.318 23.438 20.647 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.213 22.879 21.221 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.247 23.702 21.295 1.00 0.00 N ATOM 0 HA GLN A 5 25.617 21.248 17.184 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.373 22.845 18.988 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.678 23.313 17.449 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.774 24.868 19.085 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.456 23.783 18.690 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.473 24.176 20.830 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.167 23.438 22.277 1.00 0.00 H new ATOM 76 N PRO A 6 28.102 20.469 17.638 1.00 0.00 N ATOM 77 CA PRO A 6 29.255 19.522 17.711 1.00 0.00 C ATOM 78 C PRO A 6 30.159 19.721 18.912 1.00 0.00 C ATOM 79 O PRO A 6 30.638 18.809 19.571 1.00 0.00 O ATOM 80 CB PRO A 6 30.022 19.716 16.445 1.00 0.00 C ATOM 81 CG PRO A 6 29.498 21.001 15.749 1.00 0.00 C ATOM 82 CD PRO A 6 28.262 21.460 16.533 1.00 0.00 C ATOM 0 HA PRO A 6 28.872 18.508 17.830 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.087 19.807 16.657 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.899 18.853 15.791 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.263 21.777 15.745 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.243 20.800 14.709 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.398 22.468 16.926 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.378 21.483 15.895 1.00 0.00 H new ATOM 90 N TRP A 7 30.351 20.977 19.118 1.00 0.00 N ATOM 91 CA TRP A 7 31.220 21.441 20.240 1.00 0.00 C ATOM 92 C TRP A 7 30.468 21.275 21.580 1.00 0.00 C ATOM 93 O TRP A 7 29.482 21.922 21.807 1.00 0.00 O ATOM 94 CB TRP A 7 31.598 22.914 20.033 1.00 0.00 C ATOM 95 CG TRP A 7 30.485 23.850 19.604 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.137 24.028 18.349 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.688 24.582 20.444 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.128 24.896 18.451 1.00 0.00 N ATOM 99 CE2 TRP A 7 28.786 25.288 19.665 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.676 24.725 21.846 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.841 26.149 20.303 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.740 25.583 22.444 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.841 26.266 21.678 1.00 0.00 C ATOM 0 H TRP A 7 29.942 21.723 18.555 1.00 0.00 H new ATOM 0 HA TRP A 7 32.130 20.842 20.261 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.019 23.291 20.965 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.389 22.960 19.284 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.560 23.584 17.460 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.641 25.243 17.625 1.00 0.00 H new ATOM 0 HE3 TRP A 7 30.381 24.179 22.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.130 26.706 19.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 28.731 25.703 23.517 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.117 26.909 22.156 1.00 0.00 H new