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= -0.0518 X(o=-0.052,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 22.255 22.978 22.461 1.00 0.00 N ATOM 60 CA GLN A 5 23.677 22.563 22.609 1.00 0.00 C ATOM 61 C GLN A 5 24.459 23.169 21.423 1.00 0.00 C ATOM 62 O GLN A 5 24.008 23.052 20.304 1.00 0.00 O ATOM 63 CB GLN A 5 23.733 20.987 22.616 1.00 0.00 C ATOM 64 CG GLN A 5 24.033 20.371 24.028 1.00 0.00 C ATOM 65 CD GLN A 5 22.751 20.227 24.865 1.00 0.00 C ATOM 66 OE1 GLN A 5 22.324 19.148 25.230 1.00 0.00 O ATOM 67 NE2 GLN A 5 22.093 21.300 25.187 1.00 0.00 N ATOM 0 HA GLN A 5 24.122 22.917 23.539 1.00 0.00 H new ATOM 0 HB2 GLN A 5 22.781 20.597 22.254 1.00 0.00 H new ATOM 0 HB3 GLN A 5 24.500 20.657 21.915 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.502 19.394 23.908 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.745 21.003 24.558 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.433 22.215 24.891 1.00 0.00 H new ATOM 0 HE22 GLN A 5 21.236 21.227 25.736 1.00 0.00 H new ATOM 76 N PRO A 6 25.585 23.794 21.662 1.00 0.00 N ATOM 77 CA PRO A 6 26.340 24.559 20.621 1.00 0.00 C ATOM 78 C PRO A 6 26.715 23.804 19.334 1.00 0.00 C ATOM 79 O PRO A 6 26.962 24.398 18.299 1.00 0.00 O ATOM 80 CB PRO A 6 27.605 25.082 21.301 1.00 0.00 C ATOM 81 CG PRO A 6 27.620 24.491 22.745 1.00 0.00 C ATOM 82 CD PRO A 6 26.268 23.807 22.990 1.00 0.00 C ATOM 0 HA PRO A 6 25.670 25.339 20.261 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.494 24.777 20.750 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.606 26.172 21.330 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.435 23.776 22.856 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.787 25.280 23.478 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.403 22.795 23.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.680 24.351 23.729 1.00 0.00 H new ATOM 90 N TRP A 7 26.762 22.512 19.488 1.00 0.00 N ATOM 91 CA TRP A 7 27.119 21.575 18.388 1.00 0.00 C ATOM 92 C TRP A 7 26.004 20.557 18.201 1.00 0.00 C ATOM 93 O TRP A 7 26.215 19.580 17.506 1.00 0.00 O ATOM 94 CB TRP A 7 28.437 20.871 18.790 1.00 0.00 C ATOM 95 CG TRP A 7 28.137 19.597 19.607 1.00 0.00 C ATOM 96 CD1 TRP A 7 28.211 18.354 19.074 1.00 0.00 C ATOM 97 CD2 TRP A 7 27.789 19.489 20.899 1.00 0.00 C ATOM 98 NE1 TRP A 7 27.918 17.563 20.091 1.00 0.00 N ATOM 99 CE2 TRP A 7 27.640 18.152 21.246 1.00 0.00 C ATOM 100 CE3 TRP A 7 27.574 20.481 21.843 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.292 17.796 22.537 1.00 0.00 C ATOM 102 CZ3 TRP A 7 27.222 20.139 23.146 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.080 18.798 23.496 1.00 0.00 C ATOM 0 H TRP A 7 26.558 22.047 20.373 1.00 0.00 H new ATOM 0 HA TRP A 7 27.249 22.107 17.446 1.00 0.00 H new ATOM 0 HB2 TRP A 7 29.006 20.613 17.897 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.055 21.550 19.377 1.00 0.00 H new ATOM 0 HD1 TRP A 7 28.452 18.076 18.059 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.906 16.548 19.992 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.680 21.520 21.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.184 16.755 22.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.059 20.911 23.883 1.00 0.00 H new ATOM 0 HH2 TRP A 7 26.807 18.530 24.506 1.00 0.00 H new