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= -0.748 X(o=-0.75,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.537 21.912 20.472 1.00 0.00 N ATOM 51 CA GLN A 5 24.795 22.382 19.839 1.00 0.00 C ATOM 52 C GLN A 5 25.007 21.434 18.693 1.00 0.00 C ATOM 53 O GLN A 5 25.158 20.256 18.938 1.00 0.00 O ATOM 54 CB GLN A 5 25.969 22.259 20.782 1.00 0.00 C ATOM 55 CG GLN A 5 26.011 23.464 21.702 1.00 0.00 C ATOM 56 CD GLN A 5 24.711 23.638 22.484 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.969 24.570 22.253 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.393 22.784 23.405 1.00 0.00 N ATOM 0 HA GLN A 5 24.723 23.429 19.546 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.883 21.344 21.368 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.898 22.189 20.216 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.841 23.357 22.400 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.202 24.362 21.114 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.010 21.997 23.606 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.525 22.898 23.929 1.00 0.00 H new ATOM 67 N PRO A 6 25.031 21.902 17.482 1.00 0.00 N ATOM 68 CA PRO A 6 24.976 20.977 16.333 1.00 0.00 C ATOM 69 C PRO A 6 26.339 20.291 16.131 1.00 0.00 C ATOM 70 O PRO A 6 26.561 19.638 15.130 1.00 0.00 O ATOM 71 CB PRO A 6 24.520 21.867 15.167 1.00 0.00 C ATOM 72 CG PRO A 6 24.747 23.355 15.599 1.00 0.00 C ATOM 73 CD PRO A 6 25.107 23.339 17.109 1.00 0.00 C ATOM 0 HA PRO A 6 24.288 20.141 16.456 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.087 21.638 14.265 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.469 21.690 14.937 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.549 23.808 15.016 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.850 23.949 15.423 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.103 23.745 17.286 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.409 23.940 17.692 1.00 0.00 H new ATOM 81 N TRP A 7 27.214 20.473 17.089 1.00 0.00 N ATOM 82 CA TRP A 7 28.569 19.844 17.004 1.00 0.00 C ATOM 83 C TRP A 7 28.634 18.777 18.089 1.00 0.00 C ATOM 84 O TRP A 7 29.635 18.108 18.248 1.00 0.00 O ATOM 85 CB TRP A 7 29.654 20.896 17.268 1.00 0.00 C ATOM 86 CG TRP A 7 29.826 21.238 18.765 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.500 20.479 19.654 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.394 22.334 19.401 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.436 21.181 20.778 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.786 22.329 20.729 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.655 23.372 18.897 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.441 23.394 21.559 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.300 24.445 19.710 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.699 24.454 21.045 1.00 0.00 C ATOM 0 H TRP A 7 27.049 21.030 17.927 1.00 0.00 H new ATOM 0 HA TRP A 7 28.733 19.418 16.014 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.604 20.534 16.874 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.408 21.806 16.721 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.979 19.525 19.489 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.869 20.849 21.640 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.346 23.358 17.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.747 23.397 22.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.720 25.263 19.309 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.432 25.284 21.682 1.00 0.00 H new