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= -0.179 X(o=-0.18,f=-0.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.163 15.919 23.569 1.00 0.00 N ATOM 2 CA GLY A 1 20.532 16.462 23.327 1.00 0.00 C ATOM 3 C GLY A 1 20.353 17.735 22.516 1.00 0.00 C ATOM 4 O GLY A 1 20.543 18.829 23.014 1.00 0.00 O ATOM 0 H1 GLY A 1 19.230 15.042 24.124 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.600 16.618 24.094 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.703 15.718 22.658 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.039 16.670 24.269 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.146 15.741 22.787 1.00 0.00 H new ATOM 10 N CYS A 2 19.996 17.565 21.277 1.00 0.00 N ATOM 11 CA CYS A 2 19.773 18.715 20.348 1.00 0.00 C ATOM 12 C CYS A 2 18.289 18.612 19.959 1.00 0.00 C ATOM 13 O CYS A 2 17.708 17.600 20.307 1.00 0.00 O ATOM 14 CB CYS A 2 20.756 18.511 19.161 1.00 0.00 C ATOM 15 SG CYS A 2 22.510 18.454 19.616 1.00 0.00 S ATOM 0 H CYS A 2 19.844 16.650 20.853 1.00 0.00 H new ATOM 0 HA CYS A 2 19.962 19.709 20.754 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.498 17.582 18.652 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.609 19.319 18.444 1.00 0.00 H new HETATM 20 N HYP A 3 17.700 19.570 19.297 1.00 0.00 N HETATM 21 CA HYP A 3 18.374 20.737 18.669 1.00 0.00 C HETATM 22 C HYP A 3 19.141 21.636 19.652 1.00 0.00 C HETATM 23 O HYP A 3 18.748 21.794 20.790 1.00 0.00 O HETATM 24 CB HYP A 3 17.265 21.528 17.937 1.00 0.00 C HETATM 25 CG HYP A 3 15.925 20.983 18.518 1.00 0.00 C HETATM 26 CD HYP A 3 16.226 19.580 19.121 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.067 20.800 17.399 1.00 0.00 O HETATM 0 HD23 HYP A 3 15.899 18.781 18.455 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.710 19.435 20.070 1.00 0.00 H new HETATM 0 HG HYP A 3 15.489 21.643 19.267 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.202 20.454 17.703 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.364 22.599 18.112 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.318 21.375 16.859 1.00 0.00 H new HETATM 0 HA HYP A 3 19.148 20.378 17.991 1.00 0.00 H new HETATM 35 N DTY A 4 20.222 22.168 19.142 1.00 0.00 N HETATM 36 CA DTY A 4 21.189 23.100 19.827 1.00 0.00 C HETATM 37 C DTY A 4 22.411 22.793 20.685 1.00 0.00 C HETATM 38 O DTY A 4 22.817 23.564 21.545 1.00 0.00 O HETATM 39 CB DTY A 4 20.312 24.253 20.535 1.00 0.00 C HETATM 40 CG DTY A 4 19.721 25.059 19.371 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.349 25.028 19.101 1.00 0.00 C HETATM 42 CD2 DTY A 4 20.549 25.812 18.551 1.00 0.00 C HETATM 43 CE1 DTY A 4 17.841 25.738 18.033 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.022 26.518 17.488 1.00 0.00 C HETATM 45 CZ DTY A 4 18.670 26.491 17.213 1.00 0.00 C HETATM 46 OH DTY A 4 18.147 27.187 16.145 1.00 0.00 O HETATM 0 HH DTY A 4 18.867 27.661 15.679 1.00 0.00 H new HETATM 0 HE2 DTY A 4 20.686 27.107 16.855 1.00 0.00 H new HETATM 0 HE1 DTY A 4 16.771 25.707 17.830 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.621 25.846 18.747 1.00 0.00 H new HETATM 0 HD1 DTY A 4 17.682 24.443 19.734 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.528 23.827 21.161 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.928 24.880 21.179 1.00 0.00 H new HETATM 0 HA DTY A 4 21.807 23.268 18.945 1.00 0.00 H new ATOM 56 N ASN A 5 23.006 21.656 20.438 1.00 0.00 N ATOM 57 CA ASN A 5 24.224 21.278 21.234 1.00 0.00 C ATOM 58 C ASN A 5 25.347 21.645 20.276 1.00 0.00 C ATOM 59 O ASN A 5 25.245 21.317 19.112 1.00 0.00 O ATOM 60 CB ASN A 5 24.317 19.781 21.505 1.00 0.00 C ATOM 61 CG ASN A 5 25.255 19.485 22.664 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.020 19.865 23.794 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.344 18.805 22.470 1.00 0.00 N ATOM 0 H ASN A 5 22.713 20.979 19.734 1.00 0.00 H new ATOM 0 HA ASN A 5 24.235 21.764 22.209 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.325 19.388 21.728 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.669 19.269 20.610 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.968 18.607 23.252 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.576 18.469 21.535 1.00 0.00 H new ATOM 70 N PRO A 6 26.386 22.290 20.725 1.00 0.00 N ATOM 71 CA PRO A 6 27.396 22.855 19.769 1.00 0.00 C ATOM 72 C PRO A 6 28.185 21.788 19.018 1.00 0.00 C ATOM 73 O PRO A 6 28.953 22.045 18.108 1.00 0.00 O ATOM 74 CB PRO A 6 28.291 23.720 20.610 1.00 0.00 C ATOM 75 CG PRO A 6 27.836 23.610 22.094 1.00 0.00 C ATOM 76 CD PRO A 6 26.710 22.544 22.162 1.00 0.00 C ATOM 0 HA PRO A 6 26.901 23.417 18.977 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.329 23.402 20.508 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.240 24.756 20.274 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.673 23.324 22.731 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.474 24.572 22.456 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.045 21.637 22.665 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.842 22.910 22.711 1.00 0.00 H new ATOM 84 N LYS A 7 27.921 20.601 19.462 1.00 0.00 N ATOM 85 CA LYS A 7 28.596 19.414 18.859 1.00 0.00 C ATOM 86 C LYS A 7 27.705 18.841 17.756 1.00 0.00 C ATOM 87 O LYS A 7 28.141 17.967 17.038 1.00 0.00 O ATOM 88 CB LYS A 7 28.844 18.361 19.960 1.00 0.00 C ATOM 89 CG LYS A 7 29.347 19.002 21.311 1.00 0.00 C ATOM 90 CD LYS A 7 30.892 19.203 21.291 1.00 0.00 C ATOM 91 CE LYS A 7 31.397 19.562 22.723 1.00 0.00 C ATOM 92 NZ LYS A 7 32.497 20.563 22.672 1.00 0.00 N ATOM 0 H LYS A 7 27.267 20.393 20.217 1.00 0.00 H new ATOM 0 HA LYS A 7 29.554 19.701 18.425 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.922 17.810 20.145 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.581 17.639 19.608 1.00 0.00 H new ATOM 0 HG2 LYS A 7 28.854 19.961 21.469 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.071 18.360 22.148 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.382 18.295 20.940 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.156 19.997 20.593 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.571 19.956 23.314 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.746 18.660 23.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.812 20.782 23.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.294 20.176 22.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.155 21.432 22.214 1.00 0.00 H new HETATM 106 N CY3 A 8 26.510 19.346 17.614 1.00 0.00 N HETATM 107 CA CY3 A 8 25.593 18.818 16.557 1.00 0.00 C HETATM 108 C CY3 A 8 25.832 19.638 15.279 1.00 0.00 C HETATM 109 O CY3 A 8 24.940 20.211 14.685 1.00 0.00 O HETATM 110 CB CY3 A 8 24.117 18.946 17.055 1.00 0.00 C HETATM 111 SG CY3 A 8 23.460 17.590 18.061 1.00 0.00 S HETATM 112 N1 CY3 A 8 27.043 19.735 14.829 1.00 0.00 N HETATM 0 HN12 CY3 A 8 27.231 20.273 13.983 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.808 19.274 15.321 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.035 19.866 17.634 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.475 19.060 16.182 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.784 17.766 16.346 1.00 0.00 H new TER 119 CY3 A 8