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= 0.402 F(o=-0.98,f=0.4) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.770 21.268 19.239 1.00 0.00 N ATOM 60 CA GLN A 5 26.001 21.580 18.428 1.00 0.00 C ATOM 61 C GLN A 5 27.154 20.577 18.390 1.00 0.00 C ATOM 62 O GLN A 5 27.168 19.625 19.130 1.00 0.00 O ATOM 63 CB GLN A 5 26.575 22.987 18.900 1.00 0.00 C ATOM 64 CG GLN A 5 25.692 23.728 19.953 1.00 0.00 C ATOM 65 CD GLN A 5 25.945 23.139 21.346 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.299 23.907 22.328 1.00 0.00 O flip ATOM 67 NE2 GLN A 5 25.827 21.951 21.558 1.00 0.00 N flip ATOM 0 HA GLN A 5 25.625 21.553 17.405 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.569 22.837 19.320 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.692 23.629 18.027 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.923 24.793 19.951 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.638 23.630 19.692 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.550 21.323 20.803 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.005 21.579 22.491 1.00 0.00 H new ATOM 76 N PRO A 6 28.106 20.805 17.506 1.00 0.00 N ATOM 77 CA PRO A 6 29.297 19.931 17.360 1.00 0.00 C ATOM 78 C PRO A 6 30.178 19.899 18.602 1.00 0.00 C ATOM 79 O PRO A 6 30.613 18.866 19.074 1.00 0.00 O ATOM 80 CB PRO A 6 30.069 20.469 16.162 1.00 0.00 C ATOM 81 CG PRO A 6 29.184 21.542 15.492 1.00 0.00 C ATOM 82 CD PRO A 6 28.137 21.943 16.534 1.00 0.00 C ATOM 0 HA PRO A 6 28.980 18.898 17.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.020 20.898 16.478 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.298 19.667 15.461 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.779 22.403 15.187 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.708 21.149 14.593 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.408 22.877 17.027 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.161 22.097 16.074 1.00 0.00 H new ATOM 90 N TRP A 7 30.405 21.085 19.060 1.00 0.00 N ATOM 91 CA TRP A 7 31.244 21.295 20.266 1.00 0.00 C ATOM 92 C TRP A 7 30.427 21.290 21.568 1.00 0.00 C ATOM 93 O TRP A 7 29.587 22.137 21.797 1.00 0.00 O ATOM 94 CB TRP A 7 32.015 22.643 20.073 1.00 0.00 C ATOM 95 CG TRP A 7 31.092 23.772 19.622 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.329 24.439 20.499 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.891 24.271 18.381 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.691 25.320 19.754 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.958 25.305 18.463 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.430 23.944 17.141 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.565 26.004 17.326 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.041 24.640 15.995 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.107 25.671 16.089 1.00 0.00 C ATOM 0 H TRP A 7 30.038 21.941 18.643 1.00 0.00 H new ATOM 0 HA TRP A 7 31.943 20.465 20.369 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.497 22.922 21.010 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.806 22.506 19.336 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.254 24.290 21.566 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.025 25.980 20.156 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.154 23.146 17.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.842 26.802 17.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 31.463 24.380 15.036 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.805 26.210 15.203 1.00 0.00 H new