USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 hydrogens (23 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 NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 TRP C :(H bumps) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= -1.35 F(o=-2.7!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 2 22.105 17.115 21.995 1.00 0.00 N ATOM 2 CA CYS A 2 21.471 17.581 20.727 1.00 0.00 C ATOM 3 C CYS A 2 20.012 17.062 20.668 1.00 0.00 C ATOM 4 O CYS A 2 19.756 16.052 21.305 1.00 0.00 O ATOM 5 CB CYS A 2 22.330 17.043 19.537 1.00 0.00 C ATOM 6 SG CYS A 2 23.630 15.820 19.867 1.00 0.00 S ATOM 0 HA CYS A 2 21.435 18.669 20.672 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.646 16.607 18.809 1.00 0.00 H new ATOM 0 HB3 CYS A 2 22.801 17.901 19.057 1.00 0.00 H new HETATM 11 N HYP A 3 19.104 17.702 19.954 1.00 0.00 N HETATM 12 CA HYP A 3 19.303 18.975 19.184 1.00 0.00 C HETATM 13 C HYP A 3 19.508 20.236 20.055 1.00 0.00 C HETATM 14 O HYP A 3 18.555 20.734 20.620 1.00 0.00 O HETATM 15 CB HYP A 3 18.047 19.117 18.290 1.00 0.00 C HETATM 16 CG HYP A 3 16.974 18.184 18.911 1.00 0.00 C HETATM 17 CD HYP A 3 17.714 17.169 19.838 1.00 0.00 C HETATM 18 OD1 HYP A 3 16.416 17.464 17.821 1.00 0.00 O HETATM 0 HD23 HYP A 3 17.709 16.166 19.410 1.00 0.00 H new HETATM 0 HD22 HYP A 3 17.233 17.102 20.814 1.00 0.00 H new HETATM 0 HG HYP A 3 16.216 18.729 19.474 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.727 16.851 18.152 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.700 20.150 18.266 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.266 18.830 17.261 1.00 0.00 H new HETATM 0 HA HYP A 3 20.230 18.907 18.614 1.00 0.00 H new HETATM 26 N DTR A 4 20.730 20.686 20.167 1.00 0.00 N HETATM 27 CA DTR A 4 21.132 21.908 20.950 1.00 0.00 C HETATM 28 CB DTR A 4 20.050 23.044 20.893 1.00 0.00 C HETATM 29 CG DTR A 4 19.692 23.526 19.474 1.00 0.00 C HETATM 30 CD1 DTR A 4 18.886 22.869 18.628 1.00 0.00 C HETATM 31 NE1 DTR A 4 18.866 23.629 17.553 1.00 0.00 N HETATM 32 CE2 DTR A 4 19.580 24.739 17.585 1.00 0.00 C HETATM 33 CZ2 DTR A 4 19.884 25.827 16.773 1.00 0.00 C HETATM 34 CH2 DTR A 4 20.727 26.831 17.249 1.00 0.00 C HETATM 35 CZ3 DTR A 4 21.261 26.744 18.536 1.00 0.00 C HETATM 36 CE3 DTR A 4 20.953 25.648 19.339 1.00 0.00 C HETATM 37 CD2 DTR A 4 20.115 24.652 18.862 1.00 0.00 C HETATM 38 C DTR A 4 22.426 22.472 20.337 1.00 0.00 C HETATM 39 O DTR A 4 22.504 23.505 19.705 1.00 0.00 O HETATM 0 HZ3 DTR A 4 21.916 27.530 18.911 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 19.465 25.895 15.769 1.00 0.00 H new HETATM 0 HN2 DTR A 4 21.352 19.878 20.128 1.00 0.00 H new HETATM 0 HH2 DTR A 4 20.969 27.684 16.616 1.00 0.00 H new HETATM 0 HE3 DTR A 4 21.371 25.574 20.343 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.322 23.371 16.730 1.00 0.00 H new HETATM 0 HD1 DTR A 4 18.367 21.924 18.792 1.00 0.00 H new HETATM 0 HB3 DTR A 4 19.143 22.687 21.380 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.407 23.896 21.471 1.00 0.00 H new HETATM 0 HA DTR A 4 21.258 21.605 21.989 1.00 0.00 H new ATOM 50 N GLN A 5 23.491 21.748 20.554 1.00 0.00 N ATOM 51 CA GLN A 5 24.792 22.218 19.996 1.00 0.00 C ATOM 52 C GLN A 5 25.099 21.287 18.845 1.00 0.00 C ATOM 53 O GLN A 5 25.408 20.138 19.072 1.00 0.00 O ATOM 54 CB GLN A 5 25.922 22.104 20.988 1.00 0.00 C ATOM 55 CG GLN A 5 25.958 23.305 21.921 1.00 0.00 C ATOM 56 CD GLN A 5 24.683 23.534 22.749 1.00 0.00 C ATOM 57 OE1 GLN A 5 23.647 24.115 22.230 1.00 0.00 O flip ATOM 58 NE2 GLN A 5 24.617 23.181 23.908 1.00 0.00 N flip ATOM 0 H GLN A 5 23.519 20.874 21.079 1.00 0.00 H new ATOM 0 HA GLN A 5 24.708 23.268 19.714 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.807 21.190 21.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.870 22.025 20.456 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.799 23.188 22.605 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.151 24.199 21.328 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.414 22.721 24.347 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.764 23.344 24.443 1.00 0.00 H new ATOM 67 N PRO A 6 25.022 21.771 17.639 1.00 0.00 N ATOM 68 CA PRO A 6 25.004 20.876 16.469 1.00 0.00 C ATOM 69 C PRO A 6 26.394 20.294 16.217 1.00 0.00 C ATOM 70 O PRO A 6 26.615 19.604 15.243 1.00 0.00 O ATOM 71 CB PRO A 6 24.479 21.747 15.327 1.00 0.00 C ATOM 72 CG PRO A 6 24.524 23.233 15.819 1.00 0.00 C ATOM 73 CD PRO A 6 24.947 23.214 17.302 1.00 0.00 C ATOM 0 HA PRO A 6 24.368 20.001 16.598 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.090 21.619 14.433 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.461 21.460 15.061 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.231 23.813 15.225 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.548 23.705 15.704 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.907 23.708 17.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.223 23.733 17.930 1.00 0.00 H new ATOM 81 N TRP A 7 27.301 20.593 17.109 1.00 0.00 N ATOM 82 CA TRP A 7 28.683 20.063 16.942 1.00 0.00 C ATOM 83 C TRP A 7 28.847 18.896 17.892 1.00 0.00 C ATOM 84 O TRP A 7 29.878 18.246 17.867 1.00 0.00 O ATOM 85 CB TRP A 7 29.708 21.151 17.301 1.00 0.00 C ATOM 86 CG TRP A 7 29.886 21.359 18.822 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.597 20.556 19.641 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.416 22.376 19.550 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.506 21.158 20.817 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.810 22.280 20.870 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.638 23.416 19.117 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.422 23.273 21.769 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.246 24.412 20.002 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.641 24.340 21.335 1.00 0.00 C ATOM 0 H TRP A 7 27.147 21.173 17.934 1.00 0.00 H new ATOM 0 HA TRP A 7 28.845 19.753 15.910 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.671 20.889 16.864 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.399 22.093 16.848 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.116 19.641 19.396 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.955 20.772 21.648 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.328 23.462 18.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.728 23.214 22.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.639 25.237 19.658 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.342 25.110 22.031 1.00 0.00 H new HETATM 105 N CY3 A 8 27.825 18.697 18.683 1.00 0.00 N HETATM 106 CA CY3 A 8 27.806 17.617 19.691 1.00 0.00 C HETATM 107 C CY3 A 8 28.582 16.358 19.256 1.00 0.00 C HETATM 108 O CY3 A 8 28.361 15.798 18.196 1.00 0.00 O HETATM 109 CB CY3 A 8 26.310 17.241 20.026 1.00 0.00 C HETATM 110 SG CY3 A 8 25.245 16.422 18.808 1.00 0.00 S HETATM 111 N1 CY3 A 8 29.503 15.868 20.022 1.00 0.00 N HETATM 0 HN12 CY3 A 8 30.016 15.035 19.734 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 29.716 16.315 20.914 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 26.334 16.601 20.908 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 25.808 18.164 20.316 1.00 0.00 H new HETATM 0 HA CY3 A 8 28.314 17.998 20.577 1.00 0.00 H new HETATM 0 H2 CY3 A 8 27.342 19.576 18.868 1.00 0.00 H new TER 118 CY3 A 8