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= -1.07 X(o=-1.1,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.480 21.684 20.541 1.00 0.00 N ATOM 51 CA GLN A 5 24.784 22.094 19.970 1.00 0.00 C ATOM 52 C GLN A 5 24.934 21.182 18.778 1.00 0.00 C ATOM 53 O GLN A 5 25.130 20.005 18.970 1.00 0.00 O ATOM 54 CB GLN A 5 25.961 21.831 20.887 1.00 0.00 C ATOM 55 CG GLN A 5 26.011 22.865 21.988 1.00 0.00 C ATOM 56 CD GLN A 5 24.815 22.797 22.946 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.263 23.796 23.361 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.370 21.644 23.337 1.00 0.00 N ATOM 0 HA GLN A 5 24.788 23.165 19.767 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.878 20.834 21.319 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.888 21.854 20.315 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.931 22.733 22.558 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.052 23.858 21.541 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.813 20.787 23.005 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.577 21.594 23.976 1.00 0.00 H new ATOM 67 N PRO A 6 24.847 21.700 17.588 1.00 0.00 N ATOM 68 CA PRO A 6 24.832 20.827 16.401 1.00 0.00 C ATOM 69 C PRO A 6 26.228 20.261 16.146 1.00 0.00 C ATOM 70 O PRO A 6 26.471 19.631 15.139 1.00 0.00 O ATOM 71 CB PRO A 6 24.290 21.720 15.272 1.00 0.00 C ATOM 72 CG PRO A 6 24.207 23.188 15.843 1.00 0.00 C ATOM 73 CD PRO A 6 24.752 23.147 17.284 1.00 0.00 C ATOM 0 HA PRO A 6 24.203 19.943 16.506 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.945 21.681 14.402 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.308 21.377 14.947 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.792 23.873 15.230 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.178 23.548 15.831 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.724 23.635 17.358 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.085 23.658 17.978 1.00 0.00 H new ATOM 81 N TRP A 7 27.115 20.507 17.071 1.00 0.00 N ATOM 82 CA TRP A 7 28.499 19.997 16.924 1.00 0.00 C ATOM 83 C TRP A 7 28.710 18.905 17.967 1.00 0.00 C ATOM 84 O TRP A 7 29.769 18.309 18.006 1.00 0.00 O ATOM 85 CB TRP A 7 29.494 21.149 17.167 1.00 0.00 C ATOM 86 CG TRP A 7 29.755 21.389 18.668 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.556 20.617 19.430 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.281 22.387 19.431 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.515 21.197 20.610 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.773 22.287 20.727 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.416 23.399 19.074 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.398 23.234 21.669 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.037 24.346 20.016 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.534 24.264 21.314 1.00 0.00 C ATOM 0 H TRP A 7 26.937 21.040 17.922 1.00 0.00 H new ATOM 0 HA TRP A 7 28.658 19.598 15.922 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.436 20.924 16.668 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.106 22.063 16.717 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.102 19.732 19.140 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.034 20.822 21.404 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.034 23.455 18.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.777 23.171 22.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.360 25.142 19.743 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.247 25.003 22.048 1.00 0.00 H new