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= -1.06 X(o=-1.1,f=-1) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.500 21.528 20.563 1.00 0.00 N ATOM 51 CA GLN A 5 24.744 21.963 19.875 1.00 0.00 C ATOM 52 C GLN A 5 24.937 21.081 18.670 1.00 0.00 C ATOM 53 O GLN A 5 25.138 19.894 18.831 1.00 0.00 O ATOM 54 CB GLN A 5 25.985 21.795 20.738 1.00 0.00 C ATOM 55 CG GLN A 5 26.002 22.803 21.845 1.00 0.00 C ATOM 56 CD GLN A 5 24.872 22.592 22.853 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.083 23.479 23.119 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.755 21.437 23.434 1.00 0.00 N ATOM 0 HA GLN A 5 24.629 23.019 19.629 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.010 20.789 21.156 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.879 21.907 20.124 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.960 22.751 22.363 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.923 23.804 21.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.412 20.688 23.217 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.006 21.279 24.108 1.00 0.00 H new ATOM 67 N PRO A 6 24.899 21.618 17.491 1.00 0.00 N ATOM 68 CA PRO A 6 24.966 20.765 16.294 1.00 0.00 C ATOM 69 C PRO A 6 26.402 20.284 16.049 1.00 0.00 C ATOM 70 O PRO A 6 26.750 19.814 14.981 1.00 0.00 O ATOM 71 CB PRO A 6 24.370 21.647 15.187 1.00 0.00 C ATOM 72 CG PRO A 6 24.390 23.127 15.713 1.00 0.00 C ATOM 73 CD PRO A 6 24.783 23.069 17.212 1.00 0.00 C ATOM 0 HA PRO A 6 24.408 19.832 16.368 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.950 21.557 14.269 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.352 21.335 14.953 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.105 23.727 15.150 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.413 23.594 15.588 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.722 23.589 17.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.028 23.538 17.842 1.00 0.00 H new ATOM 81 N TRP A 7 27.212 20.437 17.058 1.00 0.00 N ATOM 82 CA TRP A 7 28.630 19.996 16.964 1.00 0.00 C ATOM 83 C TRP A 7 28.835 18.931 18.042 1.00 0.00 C ATOM 84 O TRP A 7 29.892 18.336 18.141 1.00 0.00 O ATOM 85 CB TRP A 7 29.549 21.208 17.210 1.00 0.00 C ATOM 86 CG TRP A 7 29.765 21.535 18.696 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.600 20.861 19.504 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.222 22.535 19.399 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.512 21.502 20.651 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.703 22.543 20.699 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.312 23.473 18.985 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.272 23.519 21.587 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.868 24.454 19.869 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.352 24.479 21.173 1.00 0.00 C ATOM 0 H TRP A 7 26.949 20.853 17.952 1.00 0.00 H new ATOM 0 HA TRP A 7 28.866 19.587 15.982 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.517 21.018 16.746 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.124 22.081 16.714 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.202 19.996 19.268 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.047 21.206 21.468 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.939 23.451 17.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.650 23.534 22.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.151 25.193 19.543 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.016 25.240 21.862 1.00 0.00 H new