USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 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 HN2 : A 4 DTR N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 TRP 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 1 GLY N :NH3+ -114:sc= 0.302 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.954 K(o=0.95,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.838 15.208 16.209 1.00 0.00 N ATOM 2 CA GLY A 1 27.173 16.452 16.669 1.00 0.00 C ATOM 3 C GLY A 1 26.819 16.216 18.141 1.00 0.00 C ATOM 4 O GLY A 1 26.863 15.067 18.547 1.00 0.00 O ATOM 0 H1 GLY A 1 28.833 15.409 15.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.792 14.491 16.961 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.356 14.850 15.360 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.833 17.312 16.559 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.279 16.658 16.080 1.00 0.00 H new ATOM 10 N CYS A 2 26.486 17.230 18.897 1.00 0.00 N ATOM 11 CA CYS A 2 26.135 17.016 20.341 1.00 0.00 C ATOM 12 C CYS A 2 24.744 17.664 20.544 1.00 0.00 C ATOM 13 O CYS A 2 24.132 18.015 19.545 1.00 0.00 O ATOM 14 CB CYS A 2 27.262 17.690 21.193 1.00 0.00 C ATOM 15 SG CYS A 2 27.881 16.773 22.622 1.00 0.00 S ATOM 0 H CYS A 2 26.441 18.199 18.581 1.00 0.00 H new ATOM 0 HA CYS A 2 26.077 15.970 20.643 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.105 17.897 20.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.889 18.652 21.545 1.00 0.00 H new HETATM 20 N HYP A 3 24.237 17.816 21.752 1.00 0.00 N HETATM 21 CA HYP A 3 22.894 18.430 21.941 1.00 0.00 C HETATM 22 C HYP A 3 22.782 19.825 21.282 1.00 0.00 C HETATM 23 O HYP A 3 23.123 20.840 21.868 1.00 0.00 O HETATM 24 CB HYP A 3 22.668 18.470 23.477 1.00 0.00 C HETATM 25 CG HYP A 3 23.904 17.798 24.155 1.00 0.00 C HETATM 26 CD HYP A 3 24.907 17.423 23.030 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.433 16.585 24.737 1.00 0.00 O HETATM 0 HD23 HYP A 3 25.132 16.357 23.044 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.853 17.950 23.156 1.00 0.00 H new HETATM 0 HG HYP A 3 24.372 18.449 24.893 1.00 0.00 H new HETATM 0 HD1 HYP A 3 24.177 16.122 25.176 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.555 19.498 23.821 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.752 17.943 23.743 1.00 0.00 H new HETATM 0 HA HYP A 3 22.118 17.846 21.446 1.00 0.00 H new HETATM 35 N DTR A 4 22.305 19.831 20.069 1.00 0.00 N HETATM 36 CA DTR A 4 22.138 21.098 19.304 1.00 0.00 C HETATM 37 CB DTR A 4 20.931 21.009 18.323 1.00 0.00 C HETATM 38 CG DTR A 4 19.604 20.483 18.911 1.00 0.00 C HETATM 39 CD1 DTR A 4 18.870 19.506 18.313 1.00 0.00 C HETATM 40 NE1 DTR A 4 17.823 19.379 19.107 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.779 20.164 20.170 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.924 20.384 21.237 1.00 0.00 C HETATM 43 CH2 DTR A 4 17.243 21.343 22.191 1.00 0.00 C HETATM 44 CZ3 DTR A 4 18.417 22.080 22.075 1.00 0.00 C HETATM 45 CE3 DTR A 4 19.272 21.855 20.998 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.961 20.893 20.035 1.00 0.00 C HETATM 47 C DTR A 4 23.390 21.428 18.478 1.00 0.00 C HETATM 48 O DTR A 4 23.287 21.817 17.325 1.00 0.00 O HETATM 0 HZ3 DTR A 4 18.667 22.831 22.824 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 16.004 19.807 21.328 1.00 0.00 H new HETATM 0 HH2 DTR A 4 16.572 21.518 23.032 1.00 0.00 H new HETATM 0 HE3 DTR A 4 20.191 22.434 20.907 1.00 0.00 H new HETATM 0 HE1 DTR A 4 17.082 18.706 18.910 1.00 0.00 H new HETATM 0 HD1 DTR A 4 19.093 18.959 17.397 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.752 22.002 17.911 1.00 0.00 H new HETATM 0 HB2 DTR A 4 21.214 20.365 17.490 1.00 0.00 H new HETATM 0 HA DTR A 4 21.966 21.881 20.043 1.00 0.00 H new HETATM 0 H DTR A 4 21.667 19.052 19.910 1.00 0.00 H new ATOM 59 N GLN A 5 24.544 21.284 19.063 1.00 0.00 N ATOM 60 CA GLN A 5 25.799 21.597 18.312 1.00 0.00 C ATOM 61 C GLN A 5 26.918 20.576 18.559 1.00 0.00 C ATOM 62 O GLN A 5 26.874 19.899 19.556 1.00 0.00 O ATOM 63 CB GLN A 5 26.244 23.044 18.729 1.00 0.00 C ATOM 64 CG GLN A 5 25.020 24.021 18.733 1.00 0.00 C ATOM 65 CD GLN A 5 25.451 25.453 19.078 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.477 25.942 18.649 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.717 26.188 19.857 1.00 0.00 N ATOM 0 H GLN A 5 24.677 20.965 20.023 1.00 0.00 H new ATOM 0 HA GLN A 5 25.599 21.543 17.242 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.698 23.019 19.719 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.004 23.409 18.039 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.539 24.009 17.755 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.280 23.677 19.456 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.848 25.816 20.239 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.010 27.138 20.087 1.00 0.00 H new ATOM 76 N PRO A 6 27.891 20.468 17.671 1.00 0.00 N ATOM 77 CA PRO A 6 29.062 19.567 17.881 1.00 0.00 C ATOM 78 C PRO A 6 29.928 19.884 19.102 1.00 0.00 C ATOM 79 O PRO A 6 30.131 19.049 19.960 1.00 0.00 O ATOM 80 CB PRO A 6 29.878 19.657 16.600 1.00 0.00 C ATOM 81 CG PRO A 6 29.143 20.607 15.620 1.00 0.00 C ATOM 82 CD PRO A 6 27.955 21.196 16.368 1.00 0.00 C ATOM 0 HA PRO A 6 28.695 18.563 18.094 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.879 20.032 16.813 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.996 18.669 16.155 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.811 21.397 15.276 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.810 20.064 14.735 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.084 22.267 16.525 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.033 21.065 15.802 1.00 0.00 H new ATOM 90 N TRP A 7 30.425 21.086 19.121 1.00 0.00 N ATOM 91 CA TRP A 7 31.294 21.511 20.260 1.00 0.00 C ATOM 92 C TRP A 7 30.583 21.328 21.616 1.00 0.00 C ATOM 93 O TRP A 7 29.656 22.044 21.950 1.00 0.00 O ATOM 94 CB TRP A 7 31.721 23.015 20.068 1.00 0.00 C ATOM 95 CG TRP A 7 30.593 24.034 20.128 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.388 23.873 19.560 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.634 25.234 20.752 1.00 0.00 C ATOM 98 NE1 TRP A 7 28.755 24.988 19.867 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.411 25.879 20.587 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.645 25.859 21.482 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.193 27.135 21.140 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.430 27.117 22.037 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.203 27.757 21.870 1.00 0.00 C ATOM 0 H TRP A 7 30.271 21.793 18.402 1.00 0.00 H new ATOM 0 HA TRP A 7 32.181 20.877 20.265 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.454 23.266 20.835 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.222 23.111 19.105 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.024 23.032 18.989 1.00 0.00 H new ATOM 0 HE1 TRP A 7 27.797 25.155 19.560 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.596 25.366 21.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.242 27.628 21.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.216 27.599 22.599 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.036 28.731 22.305 1.00 0.00 H new HETATM 114 N CY3 A 8 31.061 20.361 22.351 1.00 0.00 N HETATM 115 CA CY3 A 8 30.500 20.031 23.696 1.00 0.00 C HETATM 116 C CY3 A 8 31.644 20.266 24.688 1.00 0.00 C HETATM 117 O CY3 A 8 32.801 20.025 24.398 1.00 0.00 O HETATM 118 CB CY3 A 8 30.048 18.554 23.718 1.00 0.00 C HETATM 119 SG CY3 A 8 28.288 18.215 23.974 1.00 0.00 S HETATM 120 N1 CY3 A 8 31.395 20.728 25.867 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.158 20.884 26.525 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 30.435 20.938 26.140 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 30.343 18.099 22.772 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 30.605 18.045 24.504 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.631 20.640 23.946 1.00 0.00 H new TER 127 CY3 A 8