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= -0.179 K(o=-0.18,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.585 21.318 19.209 1.00 0.00 N ATOM 60 CA GLN A 5 25.844 21.581 18.441 1.00 0.00 C ATOM 61 C GLN A 5 26.949 20.557 18.631 1.00 0.00 C ATOM 62 O GLN A 5 26.900 19.787 19.556 1.00 0.00 O ATOM 63 CB GLN A 5 26.420 22.993 18.817 1.00 0.00 C ATOM 64 CG GLN A 5 25.469 23.894 19.663 1.00 0.00 C ATOM 65 CD GLN A 5 24.624 24.797 18.757 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.955 25.070 17.619 1.00 0.00 O ATOM 67 NE2 GLN A 5 23.517 25.299 19.199 1.00 0.00 N ATOM 0 HA GLN A 5 25.541 21.523 17.396 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.349 22.853 19.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.672 23.521 17.898 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.816 23.269 20.272 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.055 24.506 20.349 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.207 25.093 20.148 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.954 25.901 18.598 1.00 0.00 H new ATOM 76 N PRO A 6 27.928 20.553 17.751 1.00 0.00 N ATOM 77 CA PRO A 6 29.083 19.633 17.872 1.00 0.00 C ATOM 78 C PRO A 6 29.961 19.929 19.079 1.00 0.00 C ATOM 79 O PRO A 6 30.183 19.088 19.922 1.00 0.00 O ATOM 80 CB PRO A 6 29.850 19.767 16.556 1.00 0.00 C ATOM 81 CG PRO A 6 29.189 20.905 15.723 1.00 0.00 C ATOM 82 CD PRO A 6 28.013 21.440 16.548 1.00 0.00 C ATOM 0 HA PRO A 6 28.745 18.611 18.041 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.898 19.996 16.748 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.825 18.828 16.004 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.907 21.698 15.516 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.844 20.528 14.760 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.177 22.478 16.837 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.087 21.412 15.974 1.00 0.00 H new ATOM 90 N TRP A 7 30.430 21.136 19.089 1.00 0.00 N ATOM 91 CA TRP A 7 31.324 21.626 20.178 1.00 0.00 C ATOM 92 C TRP A 7 30.776 21.428 21.604 1.00 0.00 C ATOM 93 O TRP A 7 30.256 22.342 22.216 1.00 0.00 O ATOM 94 CB TRP A 7 31.644 23.153 19.924 1.00 0.00 C ATOM 95 CG TRP A 7 30.616 23.883 19.055 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.565 23.754 17.716 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.662 24.746 19.455 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.571 24.548 17.364 1.00 0.00 N ATOM 99 CE2 TRP A 7 28.955 25.196 18.344 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.326 25.201 20.728 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.914 26.102 18.508 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.282 26.109 20.886 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.571 26.566 19.777 1.00 0.00 C ATOM 0 H TRP A 7 30.228 21.829 18.368 1.00 0.00 H new ATOM 0 HA TRP A 7 32.226 21.016 20.136 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.714 23.661 20.886 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.622 23.232 19.450 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.190 23.145 17.080 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.291 24.658 16.389 1.00 0.00 H new ATOM 0 HE3 TRP A 7 29.874 24.850 21.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.366 26.450 17.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 28.022 26.461 21.873 1.00 0.00 H new ATOM 0 HH2 TRP A 7 26.763 27.272 19.900 1.00 0.00 H new