USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=4 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+ -125:sc= 0.262 (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= 0.0454 K(o=0.045,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ -119:sc= 0.943 (180deg=-0.283) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.691 17.061 24.297 1.00 0.00 N ATOM 2 CA GLY A 1 20.048 16.519 23.071 1.00 0.00 C ATOM 3 C GLY A 1 20.148 17.602 22.003 1.00 0.00 C ATOM 4 O GLY A 1 20.754 18.630 22.270 1.00 0.00 O ATOM 0 H1 GLY A 1 21.435 16.408 24.616 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.111 17.989 24.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.977 17.166 25.046 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.547 15.607 22.744 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.007 16.261 23.263 1.00 0.00 H new ATOM 10 N CYS A 2 19.589 17.360 20.855 1.00 0.00 N ATOM 11 CA CYS A 2 19.615 18.338 19.729 1.00 0.00 C ATOM 12 C CYS A 2 18.137 18.582 19.392 1.00 0.00 C ATOM 13 O CYS A 2 17.304 17.768 19.770 1.00 0.00 O ATOM 14 CB CYS A 2 20.364 17.687 18.546 1.00 0.00 C ATOM 15 SG CYS A 2 22.160 17.609 18.741 1.00 0.00 S ATOM 0 H CYS A 2 19.096 16.493 20.640 1.00 0.00 H new ATOM 0 HA CYS A 2 20.120 19.275 19.964 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.983 16.676 18.405 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.134 18.244 17.638 1.00 0.00 H new HETATM 20 N HYP A 3 17.813 19.659 18.707 1.00 0.00 N HETATM 21 CA HYP A 3 18.742 20.779 18.389 1.00 0.00 C HETATM 22 C HYP A 3 19.270 21.527 19.625 1.00 0.00 C HETATM 23 O HYP A 3 18.647 21.613 20.663 1.00 0.00 O HETATM 24 CB HYP A 3 17.967 21.736 17.470 1.00 0.00 C HETATM 25 CG HYP A 3 16.501 21.189 17.359 1.00 0.00 C HETATM 26 CD HYP A 3 16.436 19.849 18.154 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.307 20.891 15.983 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.153 19.019 17.506 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.694 19.899 18.951 1.00 0.00 H new HETATM 0 HG HYP A 3 15.761 21.894 17.738 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.402 20.540 15.849 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.970 22.747 17.877 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.434 21.787 16.486 1.00 0.00 H new HETATM 0 HA HYP A 3 19.634 20.373 17.913 1.00 0.00 H new HETATM 35 N DTY A 4 20.452 22.039 19.406 1.00 0.00 N HETATM 36 CA DTY A 4 21.334 22.833 20.311 1.00 0.00 C HETATM 37 C DTY A 4 22.479 22.436 21.234 1.00 0.00 C HETATM 38 O DTY A 4 22.652 22.882 22.359 1.00 0.00 O HETATM 39 CB DTY A 4 20.420 23.888 21.121 1.00 0.00 C HETATM 40 CG DTY A 4 20.792 25.203 20.417 1.00 0.00 C HETATM 41 CD1 DTY A 4 20.026 25.748 19.407 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.947 25.849 20.794 1.00 0.00 C HETATM 43 CE1 DTY A 4 20.411 26.911 18.786 1.00 0.00 C HETATM 44 CE2 DTY A 4 22.334 27.018 20.175 1.00 0.00 C HETATM 45 CZ DTY A 4 21.574 27.555 19.169 1.00 0.00 C HETATM 46 OH DTY A 4 21.968 28.722 18.558 1.00 0.00 O HETATM 0 HH DTY A 4 22.807 29.033 18.957 1.00 0.00 H new HETATM 0 HE2 DTY A 4 23.250 27.519 20.488 1.00 0.00 H new HETATM 0 HE1 DTY A 4 19.797 27.329 17.988 1.00 0.00 H new HETATM 0 HD2 DTY A 4 22.563 25.432 21.591 1.00 0.00 H new HETATM 0 HD1 DTY A 4 19.106 25.251 19.099 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.357 23.662 21.037 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.658 23.908 22.184 1.00 0.00 H new HETATM 0 HA DTY A 4 22.004 23.062 19.483 1.00 0.00 H new ATOM 56 N ASN A 5 23.246 21.570 20.649 1.00 0.00 N ATOM 57 CA ASN A 5 24.460 21.026 21.311 1.00 0.00 C ATOM 58 C ASN A 5 25.471 21.650 20.361 1.00 0.00 C ATOM 59 O ASN A 5 25.338 21.478 19.172 1.00 0.00 O ATOM 60 CB ASN A 5 24.572 19.497 21.204 1.00 0.00 C ATOM 61 CG ASN A 5 25.972 18.955 21.556 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.999 19.576 21.414 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.095 17.761 22.038 1.00 0.00 N ATOM 0 H ASN A 5 23.079 21.204 19.712 1.00 0.00 H new ATOM 0 HA ASN A 5 24.535 21.231 22.379 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.837 19.040 21.867 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.318 19.193 20.189 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.019 17.398 22.273 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.268 17.182 22.183 1.00 0.00 H new ATOM 70 N PRO A 6 26.467 22.349 20.837 1.00 0.00 N ATOM 71 CA PRO A 6 27.426 23.035 19.927 1.00 0.00 C ATOM 72 C PRO A 6 28.115 22.107 18.950 1.00 0.00 C ATOM 73 O PRO A 6 28.761 22.513 17.993 1.00 0.00 O ATOM 74 CB PRO A 6 28.382 23.746 20.854 1.00 0.00 C ATOM 75 CG PRO A 6 27.751 23.692 22.297 1.00 0.00 C ATOM 76 CD PRO A 6 26.736 22.540 22.283 1.00 0.00 C ATOM 0 HA PRO A 6 26.914 23.729 19.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.360 23.265 20.843 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.531 24.778 20.537 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.520 23.523 23.051 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.264 24.636 22.544 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.143 21.638 22.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.829 22.794 22.832 1.00 0.00 H new ATOM 84 N LYS A 7 27.954 20.868 19.260 1.00 0.00 N ATOM 85 CA LYS A 7 28.528 19.768 18.445 1.00 0.00 C ATOM 86 C LYS A 7 27.307 18.924 17.999 1.00 0.00 C ATOM 87 O LYS A 7 27.351 17.702 18.006 1.00 0.00 O ATOM 88 CB LYS A 7 29.531 18.974 19.343 1.00 0.00 C ATOM 89 CG LYS A 7 30.964 19.599 19.184 1.00 0.00 C ATOM 90 CD LYS A 7 31.203 20.755 20.222 1.00 0.00 C ATOM 91 CE LYS A 7 32.146 21.855 19.653 1.00 0.00 C ATOM 92 NZ LYS A 7 31.462 22.609 18.549 1.00 0.00 N ATOM 0 H LYS A 7 27.429 20.553 20.075 1.00 0.00 H new ATOM 0 HA LYS A 7 29.087 20.095 17.568 1.00 0.00 H new ATOM 0 HB2 LYS A 7 29.216 19.014 20.386 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.544 17.923 19.054 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.718 18.824 19.320 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.084 19.986 18.172 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.247 21.201 20.496 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.635 20.342 21.134 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.434 22.543 20.448 1.00 0.00 H new ATOM 0 HE3 LYS A 7 33.062 21.399 19.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.998 22.493 17.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.499 22.238 18.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.414 23.618 18.796 1.00 0.00 H new HETATM 106 N CY3 A 8 26.263 19.619 17.639 1.00 0.00 N HETATM 107 CA CY3 A 8 25.028 18.906 17.168 1.00 0.00 C HETATM 108 C CY3 A 8 25.265 18.625 15.688 1.00 0.00 C HETATM 109 O CY3 A 8 25.941 19.360 14.991 1.00 0.00 O HETATM 110 CB CY3 A 8 23.751 19.784 17.271 1.00 0.00 C HETATM 111 SG CY3 A 8 22.666 19.562 18.703 1.00 0.00 S HETATM 112 N1 CY3 A 8 24.731 17.585 15.131 1.00 0.00 N HETATM 0 HN12 CY3 A 8 24.890 17.398 14.141 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 24.151 16.953 15.682 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.064 20.828 17.250 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.156 19.611 16.374 1.00 0.00 H new HETATM 0 HA CY3 A 8 24.867 18.019 17.780 1.00 0.00 H new TER 119 CY3 A 8