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= -1.25 K(o=-1.3,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.858 21.174 19.159 1.00 0.00 N ATOM 60 CA GLN A 5 26.094 21.531 18.372 1.00 0.00 C ATOM 61 C GLN A 5 27.249 20.526 18.377 1.00 0.00 C ATOM 62 O GLN A 5 27.192 19.555 19.091 1.00 0.00 O ATOM 63 CB GLN A 5 26.586 22.928 18.892 1.00 0.00 C ATOM 64 CG GLN A 5 25.736 24.086 18.261 1.00 0.00 C ATOM 65 CD GLN A 5 26.655 25.142 17.628 1.00 0.00 C ATOM 66 OE1 GLN A 5 27.586 24.827 16.911 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.464 26.410 17.840 1.00 0.00 N ATOM 0 HA GLN A 5 25.790 21.535 17.325 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.509 22.965 19.979 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.638 23.065 18.642 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.062 23.681 17.506 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.114 24.548 19.028 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.695 26.717 18.435 1.00 0.00 H new ATOM 0 HE22 GLN A 5 27.083 27.098 17.411 1.00 0.00 H new ATOM 76 N PRO A 6 28.268 20.757 17.572 1.00 0.00 N ATOM 77 CA PRO A 6 29.515 19.942 17.588 1.00 0.00 C ATOM 78 C PRO A 6 30.324 20.053 18.870 1.00 0.00 C ATOM 79 O PRO A 6 30.741 19.085 19.475 1.00 0.00 O ATOM 80 CB PRO A 6 30.332 20.419 16.390 1.00 0.00 C ATOM 81 CG PRO A 6 29.468 21.442 15.599 1.00 0.00 C ATOM 82 CD PRO A 6 28.323 21.841 16.535 1.00 0.00 C ATOM 0 HA PRO A 6 29.254 18.885 17.534 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.262 20.881 16.722 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.604 19.577 15.754 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.059 22.312 15.312 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.084 21.000 14.680 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.508 22.814 16.991 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.380 21.917 15.994 1.00 0.00 H new ATOM 90 N TRP A 7 30.516 21.277 19.231 1.00 0.00 N ATOM 91 CA TRP A 7 31.302 21.589 20.462 1.00 0.00 C ATOM 92 C TRP A 7 30.384 21.471 21.687 1.00 0.00 C ATOM 93 O TRP A 7 29.386 22.151 21.815 1.00 0.00 O ATOM 94 CB TRP A 7 31.893 23.028 20.332 1.00 0.00 C ATOM 95 CG TRP A 7 30.871 24.048 19.847 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.552 24.219 18.551 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.153 24.903 20.602 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.649 25.174 18.590 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.333 25.662 19.775 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.141 25.106 21.978 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.501 26.624 20.330 1.00 0.00 C ATOM 102 CZ3 TRP A 7 29.309 26.068 22.535 1.00 0.00 C ATOM 103 CH2 TRP A 7 28.485 26.831 21.710 1.00 0.00 C ATOM 0 H TRP A 7 30.163 22.091 18.728 1.00 0.00 H new ATOM 0 HA TRP A 7 32.126 20.886 20.583 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.283 23.344 21.300 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.735 23.008 19.640 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.942 23.699 17.689 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.210 25.524 17.738 1.00 0.00 H new ATOM 0 HE3 TRP A 7 30.781 24.513 22.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.863 27.216 19.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 29.301 26.224 23.604 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.836 27.581 22.137 1.00 0.00 H new