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+ -178:sc= 0 (180deg=-0.00356) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.68! C(o=-1.7!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.228 16.880 16.235 1.00 0.00 N ATOM 2 CA GLY A 1 27.395 16.232 16.863 1.00 0.00 C ATOM 3 C GLY A 1 27.012 15.977 18.311 1.00 0.00 C ATOM 4 O GLY A 1 27.003 14.838 18.722 1.00 0.00 O ATOM 0 H1 GLY A 1 26.424 17.047 15.228 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.396 16.262 16.328 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.039 17.788 16.706 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.642 15.299 16.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.276 16.871 16.800 1.00 0.00 H new ATOM 10 N CYS A 2 26.701 17.026 19.037 1.00 0.00 N ATOM 11 CA CYS A 2 26.301 16.865 20.484 1.00 0.00 C ATOM 12 C CYS A 2 24.888 17.486 20.561 1.00 0.00 C ATOM 13 O CYS A 2 24.384 17.846 19.499 1.00 0.00 O ATOM 14 CB CYS A 2 27.348 17.637 21.357 1.00 0.00 C ATOM 15 SG CYS A 2 28.136 16.687 22.683 1.00 0.00 S ATOM 0 H CYS A 2 26.705 17.987 18.696 1.00 0.00 H new ATOM 0 HA CYS A 2 26.282 15.837 20.845 1.00 0.00 H new ATOM 0 HB2 CYS A 2 28.128 18.019 20.699 1.00 0.00 H new ATOM 0 HB3 CYS A 2 26.854 18.501 21.801 1.00 0.00 H new HETATM 20 N HYP A 3 24.255 17.615 21.712 1.00 0.00 N HETATM 21 CA HYP A 3 22.921 18.238 21.737 1.00 0.00 C HETATM 22 C HYP A 3 22.953 19.675 21.218 1.00 0.00 C HETATM 23 O HYP A 3 23.458 20.585 21.829 1.00 0.00 O HETATM 24 CB HYP A 3 22.437 18.169 23.205 1.00 0.00 C HETATM 25 CG HYP A 3 23.656 17.764 24.065 1.00 0.00 C HETATM 26 CD HYP A 3 24.722 17.149 23.065 1.00 0.00 C HETATM 27 OD1 HYP A 3 23.162 16.799 24.999 1.00 0.00 O HETATM 0 HD23 HYP A 3 24.747 16.061 23.127 1.00 0.00 H new HETATM 0 HD22 HYP A 3 25.729 17.504 23.285 1.00 0.00 H new HETATM 0 HG HYP A 3 24.127 18.581 24.611 1.00 0.00 H new HETATM 0 HD1 HYP A 3 23.894 16.499 25.577 1.00 0.00 H new HETATM 0 HB3 HYP A 3 22.042 19.133 23.526 1.00 0.00 H new HETATM 0 HB2 HYP A 3 21.632 17.442 23.312 1.00 0.00 H new HETATM 0 HA HYP A 3 22.235 17.710 21.075 1.00 0.00 H new HETATM 35 N DTR A 4 22.398 19.869 20.074 1.00 0.00 N HETATM 36 CA DTR A 4 22.312 21.183 19.415 1.00 0.00 C HETATM 37 CB DTR A 4 20.937 21.279 18.648 1.00 0.00 C HETATM 38 CG DTR A 4 19.747 21.010 19.592 1.00 0.00 C HETATM 39 CD1 DTR A 4 19.831 20.880 20.944 1.00 0.00 C HETATM 40 NE1 DTR A 4 18.583 20.662 21.298 1.00 0.00 N HETATM 41 CE2 DTR A 4 17.678 20.634 20.330 1.00 0.00 C HETATM 42 CZ2 DTR A 4 16.298 20.448 20.205 1.00 0.00 C HETATM 43 CH2 DTR A 4 15.709 20.505 18.936 1.00 0.00 C HETATM 44 CZ3 DTR A 4 16.505 20.742 17.814 1.00 0.00 C HETATM 45 CE3 DTR A 4 17.876 20.921 17.955 1.00 0.00 C HETATM 46 CD2 DTR A 4 18.466 20.868 19.211 1.00 0.00 C HETATM 47 C DTR A 4 23.511 21.376 18.501 1.00 0.00 C HETATM 48 O DTR A 4 23.373 21.634 17.321 1.00 0.00 O HETATM 0 HZ3 DTR A 4 16.050 20.787 16.825 1.00 0.00 H new HETATM 0 HZ2 DTR A 4 15.686 20.260 21.087 1.00 0.00 H new HETATM 0 HH2 DTR A 4 14.634 20.365 18.825 1.00 0.00 H new HETATM 0 HE3 DTR A 4 18.492 21.104 17.074 1.00 0.00 H new HETATM 0 HE1 DTR A 4 18.323 20.521 22.274 1.00 0.00 H new HETATM 0 HD1 DTR A 4 20.715 20.941 21.578 1.00 0.00 H new HETATM 0 HB3 DTR A 4 20.835 22.269 18.204 1.00 0.00 H new HETATM 0 HB2 DTR A 4 20.924 20.559 17.829 1.00 0.00 H new HETATM 0 HA DTR A 4 22.340 21.990 20.148 1.00 0.00 H new HETATM 0 H DTR A 4 21.632 19.202 19.983 1.00 0.00 H new ATOM 59 N GLN A 5 24.674 21.231 19.042 1.00 0.00 N ATOM 60 CA GLN A 5 25.920 21.428 18.215 1.00 0.00 C ATOM 61 C GLN A 5 27.067 20.410 18.462 1.00 0.00 C ATOM 62 O GLN A 5 26.995 19.604 19.356 1.00 0.00 O ATOM 63 CB GLN A 5 26.442 22.883 18.422 1.00 0.00 C ATOM 64 CG GLN A 5 25.435 23.835 19.166 1.00 0.00 C ATOM 65 CD GLN A 5 25.318 23.438 20.647 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.213 22.879 21.221 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.247 23.702 21.295 1.00 0.00 N ATOM 0 H GLN A 5 24.835 20.985 20.019 1.00 0.00 H new ATOM 0 HA GLN A 5 25.617 21.248 17.184 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.373 22.845 18.988 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.678 23.313 17.449 1.00 0.00 H new ATOM 0 HG2 GLN A 5 25.774 24.868 19.085 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.456 23.783 18.690 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.473 24.176 20.830 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.167 23.438 22.277 1.00 0.00 H new ATOM 76 N PRO A 6 28.102 20.469 17.638 1.00 0.00 N ATOM 77 CA PRO A 6 29.255 19.522 17.711 1.00 0.00 C ATOM 78 C PRO A 6 30.159 19.721 18.912 1.00 0.00 C ATOM 79 O PRO A 6 30.638 18.809 19.571 1.00 0.00 O ATOM 80 CB PRO A 6 30.022 19.716 16.445 1.00 0.00 C ATOM 81 CG PRO A 6 29.498 21.001 15.749 1.00 0.00 C ATOM 82 CD PRO A 6 28.262 21.460 16.533 1.00 0.00 C ATOM 0 HA PRO A 6 28.872 18.508 17.830 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.087 19.807 16.657 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.899 18.853 15.791 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.263 21.777 15.745 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.243 20.800 14.709 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.398 22.468 16.926 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.378 21.483 15.895 1.00 0.00 H new ATOM 90 N TRP A 7 30.351 20.977 19.118 1.00 0.00 N ATOM 91 CA TRP A 7 31.220 21.441 20.240 1.00 0.00 C ATOM 92 C TRP A 7 30.468 21.275 21.580 1.00 0.00 C ATOM 93 O TRP A 7 29.482 21.922 21.807 1.00 0.00 O ATOM 94 CB TRP A 7 31.598 22.914 20.033 1.00 0.00 C ATOM 95 CG TRP A 7 30.485 23.850 19.604 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.137 24.028 18.349 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.688 24.582 20.444 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.128 24.896 18.451 1.00 0.00 N ATOM 99 CE2 TRP A 7 28.786 25.288 19.665 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.676 24.725 21.846 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.841 26.149 20.303 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.740 25.583 22.444 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.841 26.266 21.678 1.00 0.00 C ATOM 0 H TRP A 7 29.942 21.723 18.555 1.00 0.00 H new ATOM 0 HA TRP A 7 32.130 20.842 20.261 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.019 23.291 20.965 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.389 22.960 19.284 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.560 23.584 17.460 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.641 25.243 17.625 1.00 0.00 H new ATOM 0 HE3 TRP A 7 30.381 24.179 22.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.130 26.706 19.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 28.731 25.703 23.517 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.117 26.909 22.156 1.00 0.00 H new HETATM 114 N CY3 A 8 30.948 20.396 22.392 1.00 0.00 N HETATM 115 CA CY3 A 8 30.311 20.143 23.721 1.00 0.00 C HETATM 116 C CY3 A 8 31.244 20.740 24.768 1.00 0.00 C HETATM 117 O CY3 A 8 31.138 20.609 25.962 1.00 0.00 O HETATM 118 CB CY3 A 8 30.122 18.620 23.940 1.00 0.00 C HETATM 119 SG CY3 A 8 28.446 18.011 24.171 1.00 0.00 S HETATM 120 N1 CY3 A 8 32.258 21.413 24.397 1.00 0.00 N HETATM 0 HN12 CY3 A 8 32.886 21.815 25.093 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 32.443 21.551 23.403 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 30.552 18.102 23.083 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 30.707 18.331 24.813 1.00 0.00 H new HETATM 0 HA CY3 A 8 29.323 20.598 23.786 1.00 0.00 H new TER 127 CY3 A 8