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= 0.731 K(o=0.73,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.593 21.348 19.175 1.00 0.00 N ATOM 60 CA GLN A 5 25.827 21.529 18.327 1.00 0.00 C ATOM 61 C GLN A 5 26.910 20.469 18.568 1.00 0.00 C ATOM 62 O GLN A 5 26.824 19.727 19.521 1.00 0.00 O ATOM 63 CB GLN A 5 26.385 22.951 18.605 1.00 0.00 C ATOM 64 CG GLN A 5 25.391 23.922 19.270 1.00 0.00 C ATOM 65 CD GLN A 5 26.082 25.241 19.533 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.630 25.866 18.644 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.014 25.738 20.723 1.00 0.00 N ATOM 0 HA GLN A 5 25.540 21.407 17.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.264 22.862 19.243 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.718 23.385 17.662 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.526 24.074 18.625 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.021 23.499 20.204 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.555 25.215 21.469 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.419 26.654 20.917 1.00 0.00 H new ATOM 76 N PRO A 6 27.921 20.421 17.728 1.00 0.00 N ATOM 77 CA PRO A 6 29.083 19.517 17.927 1.00 0.00 C ATOM 78 C PRO A 6 29.972 19.848 19.165 1.00 0.00 C ATOM 79 O PRO A 6 30.097 19.049 20.069 1.00 0.00 O ATOM 80 CB PRO A 6 29.911 19.603 16.641 1.00 0.00 C ATOM 81 CG PRO A 6 29.357 20.820 15.828 1.00 0.00 C ATOM 82 CD PRO A 6 28.043 21.252 16.488 1.00 0.00 C ATOM 0 HA PRO A 6 28.708 18.514 18.132 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.968 19.740 16.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.826 18.682 16.064 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.075 21.640 15.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.191 20.543 14.787 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.057 22.315 16.729 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.197 21.087 15.821 1.00 0.00 H new ATOM 90 N TRP A 7 30.555 21.003 19.106 1.00 0.00 N ATOM 91 CA TRP A 7 31.421 21.452 20.204 1.00 0.00 C ATOM 92 C TRP A 7 30.711 21.482 21.573 1.00 0.00 C ATOM 93 O TRP A 7 30.158 22.490 21.975 1.00 0.00 O ATOM 94 CB TRP A 7 32.001 22.922 19.830 1.00 0.00 C ATOM 95 CG TRP A 7 30.910 23.988 19.767 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.948 24.006 18.901 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.798 25.038 20.583 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.266 25.064 19.194 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.726 25.763 20.221 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.552 25.486 21.687 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.358 26.906 20.878 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.231 26.642 22.379 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.135 27.347 21.976 1.00 0.00 C ATOM 0 H TRP A 7 30.464 21.660 18.331 1.00 0.00 H new ATOM 0 HA TRP A 7 32.230 20.729 20.310 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.745 23.213 20.571 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.511 22.873 18.868 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.758 23.295 18.110 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.434 25.341 18.672 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.408 24.909 22.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.488 27.463 20.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 31.831 26.975 23.213 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.857 28.250 22.499 1.00 0.00 H new