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+ -143:sc= 0.142 (180deg=0.00101) 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= -0.844 K(o=-0.84,f=-2.4!) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= -0.0704 (180deg=-0.946) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.320 16.689 24.570 1.00 0.00 N ATOM 2 CA GLY A 1 19.178 16.114 23.506 1.00 0.00 C ATOM 3 C GLY A 1 19.514 17.307 22.609 1.00 0.00 C ATOM 4 O GLY A 1 19.727 18.388 23.130 1.00 0.00 O ATOM 0 H1 GLY A 1 18.535 16.228 25.477 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.502 17.710 24.649 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.320 16.533 24.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.079 15.662 23.922 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.656 15.334 22.952 1.00 0.00 H new ATOM 10 N CYS A 2 19.548 17.105 21.323 1.00 0.00 N ATOM 11 CA CYS A 2 19.858 18.194 20.336 1.00 0.00 C ATOM 12 C CYS A 2 18.494 18.254 19.592 1.00 0.00 C ATOM 13 O CYS A 2 17.774 17.277 19.668 1.00 0.00 O ATOM 14 CB CYS A 2 21.018 17.761 19.393 1.00 0.00 C ATOM 15 SG CYS A 2 22.653 18.441 19.787 1.00 0.00 S ATOM 0 H CYS A 2 19.368 16.198 20.893 1.00 0.00 H new ATOM 0 HA CYS A 2 20.191 19.143 20.756 1.00 0.00 H new ATOM 0 HB2 CYS A 2 21.085 16.673 19.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.761 18.052 18.375 1.00 0.00 H new HETATM 20 N HYP A 3 18.156 19.312 18.894 1.00 0.00 N HETATM 21 CA HYP A 3 19.037 20.453 18.553 1.00 0.00 C HETATM 22 C HYP A 3 19.558 21.294 19.707 1.00 0.00 C HETATM 23 O HYP A 3 19.079 21.234 20.825 1.00 0.00 O HETATM 24 CB HYP A 3 18.214 21.298 17.579 1.00 0.00 C HETATM 25 CG HYP A 3 16.738 20.933 17.862 1.00 0.00 C HETATM 26 CD HYP A 3 16.756 19.470 18.365 1.00 0.00 C HETATM 27 OD1 HYP A 3 16.070 20.990 16.616 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.546 18.764 17.561 1.00 0.00 H new HETATM 0 HD22 HYP A 3 16.010 19.301 19.141 1.00 0.00 H new HETATM 0 HG HYP A 3 16.254 21.589 18.586 1.00 0.00 H new HETATM 0 HD1 HYP A 3 15.125 20.764 16.741 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.392 22.362 17.735 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.482 21.078 16.545 1.00 0.00 H new HETATM 0 HA HYP A 3 19.965 20.059 18.139 1.00 0.00 H new HETATM 35 N DTY A 4 20.549 22.055 19.335 1.00 0.00 N HETATM 36 CA DTY A 4 21.352 23.045 20.141 1.00 0.00 C HETATM 37 C DTY A 4 22.617 22.844 20.964 1.00 0.00 C HETATM 38 O DTY A 4 22.980 23.671 21.786 1.00 0.00 O HETATM 39 CB DTY A 4 20.295 23.938 20.969 1.00 0.00 C HETATM 40 CG DTY A 4 20.080 25.146 20.050 1.00 0.00 C HETATM 41 CD1 DTY A 4 18.948 25.267 19.267 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.033 26.138 19.982 1.00 0.00 C HETATM 43 CE1 DTY A 4 18.781 26.357 18.427 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.867 27.223 19.148 1.00 0.00 C HETATM 45 CZ DTY A 4 19.744 27.340 18.368 1.00 0.00 C HETATM 46 OH DTY A 4 19.582 28.431 17.538 1.00 0.00 O HETATM 0 HH DTY A 4 20.356 29.025 17.624 1.00 0.00 H new HETATM 0 HE2 DTY A 4 21.635 27.995 19.108 1.00 0.00 H new HETATM 0 HE1 DTY A 4 17.885 26.436 17.811 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.931 26.064 20.596 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.178 24.497 19.310 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.366 23.399 21.153 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.689 24.234 21.941 1.00 0.00 H new HETATM 0 HA DTY A 4 21.931 23.425 19.299 1.00 0.00 H new ATOM 56 N ASN A 5 23.276 21.748 20.728 1.00 0.00 N ATOM 57 CA ASN A 5 24.551 21.453 21.469 1.00 0.00 C ATOM 58 C ASN A 5 25.573 21.738 20.380 1.00 0.00 C ATOM 59 O ASN A 5 25.381 21.241 19.291 1.00 0.00 O ATOM 60 CB ASN A 5 24.742 19.983 21.846 1.00 0.00 C ATOM 61 CG ASN A 5 25.977 19.820 22.737 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.208 20.581 23.657 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.819 18.855 22.540 1.00 0.00 N ATOM 0 H ASN A 5 22.994 21.036 20.054 1.00 0.00 H new ATOM 0 HA ASN A 5 24.600 22.013 22.403 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.858 19.616 22.367 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.853 19.381 20.944 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.635 18.758 23.145 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.666 18.192 21.780 1.00 0.00 H new ATOM 70 N PRO A 6 26.625 22.483 20.611 1.00 0.00 N ATOM 71 CA PRO A 6 27.441 23.019 19.483 1.00 0.00 C ATOM 72 C PRO A 6 28.225 21.962 18.719 1.00 0.00 C ATOM 73 O PRO A 6 28.965 22.242 17.793 1.00 0.00 O ATOM 74 CB PRO A 6 28.345 24.035 20.109 1.00 0.00 C ATOM 75 CG PRO A 6 28.176 23.962 21.668 1.00 0.00 C ATOM 76 CD PRO A 6 27.129 22.874 21.956 1.00 0.00 C ATOM 0 HA PRO A 6 26.791 23.445 18.719 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.381 23.842 19.831 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.099 25.034 19.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.125 23.721 22.148 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.852 24.924 22.066 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.571 22.025 22.477 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.325 23.253 22.587 1.00 0.00 H new ATOM 84 N LYS A 7 27.999 20.773 19.158 1.00 0.00 N ATOM 85 CA LYS A 7 28.668 19.598 18.537 1.00 0.00 C ATOM 86 C LYS A 7 27.756 19.088 17.396 1.00 0.00 C ATOM 87 O LYS A 7 28.202 18.388 16.505 1.00 0.00 O ATOM 88 CB LYS A 7 28.847 18.483 19.594 1.00 0.00 C ATOM 89 CG LYS A 7 29.884 18.895 20.704 1.00 0.00 C ATOM 90 CD LYS A 7 31.267 18.185 20.444 1.00 0.00 C ATOM 91 CE LYS A 7 31.882 17.628 21.760 1.00 0.00 C ATOM 92 NZ LYS A 7 31.704 18.595 22.883 1.00 0.00 N ATOM 0 H LYS A 7 27.372 20.552 19.931 1.00 0.00 H new ATOM 0 HA LYS A 7 29.649 19.875 18.151 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.885 18.263 20.058 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.181 17.568 19.105 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.016 19.977 20.705 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.504 18.619 21.688 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.130 17.371 19.733 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.960 18.893 19.989 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.409 16.679 22.014 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.943 17.426 21.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.432 18.425 23.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.795 19.566 22.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 30.761 18.469 23.304 1.00 0.00 H new HETATM 106 N CY3 A 8 26.520 19.476 17.465 1.00 0.00 N HETATM 107 CA CY3 A 8 25.523 19.068 16.451 1.00 0.00 C HETATM 108 C CY3 A 8 25.508 20.111 15.328 1.00 0.00 C HETATM 109 O CY3 A 8 24.893 21.154 15.430 1.00 0.00 O HETATM 110 CB CY3 A 8 24.133 18.966 17.134 1.00 0.00 C HETATM 111 SG CY3 A 8 23.922 17.690 18.403 1.00 0.00 S HETATM 112 N1 CY3 A 8 26.174 19.898 14.238 1.00 0.00 N HETATM 0 HN12 CY3 A 8 26.164 20.592 13.490 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 26.708 19.036 14.127 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.908 19.932 17.586 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.387 18.796 16.357 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.775 18.098 16.023 1.00 0.00 H new TER 119 CY3 A 8