USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 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 :FLIP amide:sc= -0.266 F(o=-1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.608 21.747 20.420 1.00 0.00 N ATOM 51 CA GLN A 5 24.901 22.360 19.995 1.00 0.00 C ATOM 52 C GLN A 5 25.183 21.562 18.758 1.00 0.00 C ATOM 53 O GLN A 5 25.499 20.402 18.894 1.00 0.00 O ATOM 54 CB GLN A 5 26.096 22.107 20.925 1.00 0.00 C ATOM 55 CG GLN A 5 26.246 23.234 21.913 1.00 0.00 C ATOM 56 CD GLN A 5 25.112 23.326 22.948 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.262 22.353 23.066 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.988 24.291 23.683 1.00 0.00 N flip ATOM 0 HA GLN A 5 24.803 23.444 19.931 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.957 21.166 21.457 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.008 22.009 20.336 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.193 23.116 22.439 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.300 24.176 21.366 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.641 25.072 23.614 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.232 24.317 24.367 1.00 0.00 H new ATOM 67 N PRO A 6 25.088 22.132 17.591 1.00 0.00 N ATOM 68 CA PRO A 6 25.021 21.312 16.374 1.00 0.00 C ATOM 69 C PRO A 6 26.368 20.650 16.050 1.00 0.00 C ATOM 70 O PRO A 6 26.603 20.217 14.935 1.00 0.00 O ATOM 71 CB PRO A 6 24.493 22.287 15.308 1.00 0.00 C ATOM 72 CG PRO A 6 24.564 23.738 15.917 1.00 0.00 C ATOM 73 CD PRO A 6 25.043 23.594 17.372 1.00 0.00 C ATOM 0 HA PRO A 6 24.363 20.448 16.460 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.092 22.223 14.399 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.469 22.036 15.033 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.250 24.363 15.345 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.587 24.220 15.879 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.023 24.050 17.517 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.359 24.081 18.067 1.00 0.00 H new ATOM 81 N TRP A 7 27.233 20.606 17.031 1.00 0.00 N ATOM 82 CA TRP A 7 28.573 19.982 16.870 1.00 0.00 C ATOM 83 C TRP A 7 28.689 18.866 17.922 1.00 0.00 C ATOM 84 O TRP A 7 29.735 18.262 18.073 1.00 0.00 O ATOM 85 CB TRP A 7 29.646 21.047 17.112 1.00 0.00 C ATOM 86 CG TRP A 7 29.900 21.358 18.603 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.688 20.626 19.417 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.453 22.410 19.301 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.667 21.296 20.553 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.950 22.401 20.592 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.619 23.412 18.883 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.614 23.427 21.474 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.268 24.443 19.749 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.771 24.453 21.050 1.00 0.00 C ATOM 0 H TRP A 7 27.057 20.988 17.960 1.00 0.00 H new ATOM 0 HA TRP A 7 28.705 19.571 15.869 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.580 20.717 16.657 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.352 21.966 16.605 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.212 19.709 19.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.185 20.972 21.369 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.231 23.402 17.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 30.005 23.427 22.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.610 25.231 19.416 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.508 25.253 21.726 1.00 0.00 H new