USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 57 hydrogens (22 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 DTY H2 : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 4 DTY H : A 4 DTY N : A 3 HYP C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H2 : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 CY3 H : A 8 CY3 N : A 7 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 4 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.671 X(o=-0.67,f=-0.97) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.173 16.858 23.498 1.00 0.00 N ATOM 2 CA GLY A 1 20.264 18.004 23.245 1.00 0.00 C ATOM 3 C GLY A 1 20.491 18.491 21.820 1.00 0.00 C ATOM 4 O GLY A 1 21.234 19.428 21.606 1.00 0.00 O ATOM 0 H1 GLY A 1 21.032 16.511 24.468 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.965 16.094 22.823 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.160 17.165 23.380 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.226 17.702 23.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.459 18.807 23.956 1.00 0.00 H new ATOM 10 N CYS A 2 19.881 17.822 20.887 1.00 0.00 N ATOM 11 CA CYS A 2 20.006 18.187 19.448 1.00 0.00 C ATOM 12 C CYS A 2 18.523 18.166 18.971 1.00 0.00 C ATOM 13 O CYS A 2 17.993 17.068 18.890 1.00 0.00 O ATOM 14 CB CYS A 2 20.849 17.109 18.723 1.00 0.00 C ATOM 15 SG CYS A 2 22.505 16.761 19.372 1.00 0.00 S ATOM 0 H CYS A 2 19.284 17.014 21.065 1.00 0.00 H new ATOM 0 HA CYS A 2 20.497 19.141 19.257 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.282 16.178 18.732 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.953 17.409 17.680 1.00 0.00 H new HETATM 20 N HYP A 3 17.898 19.278 18.692 1.00 0.00 N HETATM 21 CA HYP A 3 18.547 20.617 18.603 1.00 0.00 C HETATM 22 C HYP A 3 19.161 21.164 19.888 1.00 0.00 C HETATM 23 O HYP A 3 18.805 20.765 20.981 1.00 0.00 O HETATM 24 CB HYP A 3 17.464 21.586 18.086 1.00 0.00 C HETATM 25 CG HYP A 3 16.141 20.816 18.301 1.00 0.00 C HETATM 26 CD HYP A 3 16.439 19.307 18.417 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.346 21.017 17.142 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.190 18.774 17.499 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.867 18.843 19.220 1.00 0.00 H new HETATM 0 HG HYP A 3 15.639 21.163 19.204 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.496 20.540 17.242 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.473 22.526 18.638 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.617 21.832 17.035 1.00 0.00 H new HETATM 0 HA HYP A 3 19.406 20.514 17.940 1.00 0.00 H new HETATM 35 N DTY A 4 20.080 22.065 19.640 1.00 0.00 N HETATM 36 CA DTY A 4 20.905 22.846 20.618 1.00 0.00 C HETATM 37 C DTY A 4 22.212 22.601 21.330 1.00 0.00 C HETATM 38 O DTY A 4 22.534 23.263 22.307 1.00 0.00 O HETATM 39 CB DTY A 4 19.868 23.472 21.694 1.00 0.00 C HETATM 40 CG DTY A 4 19.834 24.948 21.290 1.00 0.00 C HETATM 41 CD1 DTY A 4 20.806 25.790 21.797 1.00 0.00 C HETATM 42 CD2 DTY A 4 18.872 25.424 20.432 1.00 0.00 C HETATM 43 CE1 DTY A 4 20.802 27.101 21.438 1.00 0.00 C HETATM 44 CE2 DTY A 4 18.892 26.745 20.086 1.00 0.00 C HETATM 45 CZ DTY A 4 19.848 27.589 20.586 1.00 0.00 C HETATM 46 OH DTY A 4 19.879 28.920 20.289 1.00 0.00 O HETATM 0 HH DTY A 4 19.148 29.135 19.672 1.00 0.00 H new HETATM 0 HE2 DTY A 4 18.137 27.133 19.403 1.00 0.00 H new HETATM 0 HE1 DTY A 4 21.566 27.771 21.833 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.106 24.758 20.034 1.00 0.00 H new HETATM 0 HD1 DTY A 4 21.567 25.407 22.477 1.00 0.00 H new HETATM 0 HB3 DTY A 4 18.883 23.009 21.627 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.215 23.338 22.719 1.00 0.00 H new HETATM 0 HA DTY A 4 21.445 23.341 19.811 1.00 0.00 H new ATOM 56 N ASN A 5 22.970 21.652 20.864 1.00 0.00 N ATOM 57 CA ASN A 5 24.286 21.391 21.541 1.00 0.00 C ATOM 58 C ASN A 5 25.342 21.658 20.484 1.00 0.00 C ATOM 59 O ASN A 5 25.131 21.301 19.340 1.00 0.00 O ATOM 60 CB ASN A 5 24.457 19.936 22.012 1.00 0.00 C ATOM 61 CG ASN A 5 25.260 19.937 23.312 1.00 0.00 C ATOM 62 OD1 ASN A 5 24.923 20.636 24.247 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.310 19.197 23.455 1.00 0.00 N ATOM 0 H ASN A 5 22.752 21.055 20.066 1.00 0.00 H new ATOM 0 HA ASN A 5 24.359 22.020 22.428 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.483 19.472 22.169 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.971 19.349 21.250 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.828 19.212 24.333 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.620 18.598 22.690 1.00 0.00 H new ATOM 70 N PRO A 6 26.462 22.258 20.809 1.00 0.00 N ATOM 71 CA PRO A 6 27.395 22.756 19.754 1.00 0.00 C ATOM 72 C PRO A 6 28.149 21.678 19.003 1.00 0.00 C ATOM 73 O PRO A 6 28.978 21.921 18.145 1.00 0.00 O ATOM 74 CB PRO A 6 28.322 23.679 20.479 1.00 0.00 C ATOM 75 CG PRO A 6 28.068 23.546 22.010 1.00 0.00 C ATOM 76 CD PRO A 6 26.931 22.518 22.197 1.00 0.00 C ATOM 0 HA PRO A 6 26.832 23.245 18.959 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.358 23.433 20.246 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.158 24.707 20.157 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.972 23.217 22.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.790 24.509 22.439 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.289 21.607 22.676 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.131 22.914 22.823 1.00 0.00 H new ATOM 84 N LYS A 7 27.803 20.499 19.374 1.00 0.00 N ATOM 85 CA LYS A 7 28.404 19.270 18.774 1.00 0.00 C ATOM 86 C LYS A 7 27.397 18.677 17.789 1.00 0.00 C ATOM 87 O LYS A 7 27.742 17.801 17.024 1.00 0.00 O ATOM 88 CB LYS A 7 28.702 18.243 19.897 1.00 0.00 C ATOM 89 CG LYS A 7 30.154 18.423 20.481 1.00 0.00 C ATOM 90 CD LYS A 7 31.001 17.136 20.248 1.00 0.00 C ATOM 91 CE LYS A 7 30.735 16.063 21.356 1.00 0.00 C ATOM 92 NZ LYS A 7 30.508 14.722 20.750 1.00 0.00 N ATOM 0 H LYS A 7 27.104 20.314 20.094 1.00 0.00 H new ATOM 0 HA LYS A 7 29.333 19.513 18.259 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.971 18.357 20.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.590 17.232 19.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.640 19.276 20.007 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.099 18.641 21.548 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.765 16.716 19.270 1.00 0.00 H new ATOM 0 HD3 LYS A 7 32.060 17.394 20.237 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.584 16.020 22.038 1.00 0.00 H new ATOM 0 HE3 LYS A 7 29.866 16.352 21.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 30.334 14.026 21.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 29.683 14.762 20.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.348 14.440 20.206 1.00 0.00 H new HETATM 106 N CY3 A 8 26.193 19.183 17.801 1.00 0.00 N HETATM 107 CA CY3 A 8 25.139 18.649 16.876 1.00 0.00 C HETATM 108 C CY3 A 8 25.165 19.413 15.543 1.00 0.00 C HETATM 109 O CY3 A 8 24.607 18.984 14.553 1.00 0.00 O HETATM 110 CB CY3 A 8 23.739 18.785 17.504 1.00 0.00 C HETATM 111 SG CY3 A 8 23.485 18.523 19.278 1.00 0.00 S HETATM 112 N1 CY3 A 8 25.783 20.551 15.513 1.00 0.00 N HETATM 0 HN12 CY3 A 8 25.822 21.088 14.646 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 26.231 20.911 16.356 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.382 19.789 17.275 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.085 18.087 16.981 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.351 17.594 16.701 1.00 0.00 H new TER 119 CY3 A 8