USER MOD reduce.3.24.130724 H: found=0, std=0, add=55, rem=0, adj=3 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= -2.8 X(o=-2.8,f=-2.6!) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0167) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.232 17.060 23.981 1.00 0.00 N ATOM 2 CA GLY A 1 20.504 16.761 23.259 1.00 0.00 C ATOM 3 C GLY A 1 20.581 17.700 22.071 1.00 0.00 C ATOM 4 O GLY A 1 21.132 18.772 22.203 1.00 0.00 O ATOM 0 H1 GLY A 1 19.145 16.432 24.806 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.238 18.050 24.299 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.426 16.906 23.342 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.361 16.903 23.917 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.523 15.722 22.929 1.00 0.00 H new ATOM 10 N CYS A 2 20.017 17.302 20.966 1.00 0.00 N ATOM 11 CA CYS A 2 20.010 18.140 19.731 1.00 0.00 C ATOM 12 C CYS A 2 18.505 18.217 19.464 1.00 0.00 C ATOM 13 O CYS A 2 17.871 17.189 19.600 1.00 0.00 O ATOM 14 CB CYS A 2 20.737 17.395 18.590 1.00 0.00 C ATOM 15 SG CYS A 2 22.547 17.449 18.667 1.00 0.00 S ATOM 0 H CYS A 2 19.546 16.403 20.863 1.00 0.00 H new ATOM 0 HA CYS A 2 20.505 19.108 19.815 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.419 16.352 18.598 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.417 17.819 17.638 1.00 0.00 H new HETATM 20 N HYP A 3 17.930 19.344 19.117 1.00 0.00 N HETATM 21 CA HYP A 3 18.618 20.616 18.718 1.00 0.00 C HETATM 22 C HYP A 3 19.467 21.312 19.806 1.00 0.00 C HETATM 23 O HYP A 3 19.393 20.986 20.978 1.00 0.00 O HETATM 24 CB HYP A 3 17.508 21.543 18.210 1.00 0.00 C HETATM 25 CG HYP A 3 16.165 20.816 18.457 1.00 0.00 C HETATM 26 CD HYP A 3 16.453 19.431 19.114 1.00 0.00 C HETATM 27 OD1 HYP A 3 15.715 20.486 17.157 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.005 18.617 18.544 1.00 0.00 H new HETATM 0 HD22 HYP A 3 16.047 19.375 20.124 1.00 0.00 H new HETATM 0 HG HYP A 3 15.487 21.417 19.063 1.00 0.00 H new HETATM 0 HD1 HYP A 3 14.858 20.014 17.217 1.00 0.00 H new HETATM 0 HB3 HYP A 3 17.532 22.498 18.735 1.00 0.00 H new HETATM 0 HB2 HYP A 3 17.641 21.759 17.150 1.00 0.00 H new HETATM 0 HA HYP A 3 19.366 20.371 17.964 1.00 0.00 H new HETATM 35 N DTY A 4 20.244 22.244 19.313 1.00 0.00 N HETATM 36 CA DTY A 4 21.211 23.133 20.041 1.00 0.00 C HETATM 37 C DTY A 4 22.385 22.815 20.963 1.00 0.00 C HETATM 38 O DTY A 4 22.639 23.459 21.970 1.00 0.00 O HETATM 39 CB DTY A 4 20.332 24.295 20.701 1.00 0.00 C HETATM 40 CG DTY A 4 20.608 25.528 19.826 1.00 0.00 C HETATM 41 CD1 DTY A 4 21.791 26.221 19.994 1.00 0.00 C HETATM 42 CD2 DTY A 4 19.711 25.940 18.860 1.00 0.00 C HETATM 43 CE1 DTY A 4 22.080 27.311 19.193 1.00 0.00 C HETATM 44 CE2 DTY A 4 20.002 27.036 18.069 1.00 0.00 C HETATM 45 CZ DTY A 4 21.185 27.721 18.227 1.00 0.00 C HETATM 46 OH DTY A 4 21.467 28.808 17.435 1.00 0.00 O HETATM 0 HH DTY A 4 20.729 28.956 16.807 1.00 0.00 H new HETATM 0 HE2 DTY A 4 19.287 27.361 17.313 1.00 0.00 H new HETATM 0 HE1 DTY A 4 23.019 27.848 19.326 1.00 0.00 H new HETATM 0 HD2 DTY A 4 18.774 25.401 18.721 1.00 0.00 H new HETATM 0 HD1 DTY A 4 22.500 25.908 20.761 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.273 24.039 20.704 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.620 24.471 21.737 1.00 0.00 H new HETATM 0 HA DTY A 4 21.887 23.251 19.194 1.00 0.00 H new ATOM 56 N ASN A 5 23.102 21.804 20.561 1.00 0.00 N ATOM 57 CA ASN A 5 24.310 21.367 21.349 1.00 0.00 C ATOM 58 C ASN A 5 25.471 21.743 20.432 1.00 0.00 C ATOM 59 O ASN A 5 25.356 21.500 19.251 1.00 0.00 O ATOM 60 CB ASN A 5 24.338 19.848 21.554 1.00 0.00 C ATOM 61 CG ASN A 5 25.633 19.377 22.205 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.955 19.716 23.331 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.424 18.586 21.555 1.00 0.00 N ATOM 0 H ASN A 5 22.912 21.255 19.722 1.00 0.00 H new ATOM 0 HA ASN A 5 24.333 21.822 22.339 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.493 19.552 22.175 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.216 19.351 20.592 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.290 18.263 21.987 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.182 18.285 20.611 1.00 0.00 H new ATOM 70 N PRO A 6 26.542 22.315 20.921 1.00 0.00 N ATOM 71 CA PRO A 6 27.617 22.798 20.008 1.00 0.00 C ATOM 72 C PRO A 6 28.202 21.739 19.080 1.00 0.00 C ATOM 73 O PRO A 6 28.889 22.046 18.127 1.00 0.00 O ATOM 74 CB PRO A 6 28.690 23.374 20.913 1.00 0.00 C ATOM 75 CG PRO A 6 28.094 23.448 22.344 1.00 0.00 C ATOM 76 CD PRO A 6 26.829 22.546 22.362 1.00 0.00 C ATOM 0 HA PRO A 6 27.193 23.530 19.320 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.581 22.747 20.900 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.991 24.364 20.570 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.820 23.107 23.081 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.837 24.476 22.601 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.012 21.610 22.889 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.994 23.036 22.863 1.00 0.00 H new ATOM 84 N LYS A 7 27.887 20.530 19.411 1.00 0.00 N ATOM 85 CA LYS A 7 28.377 19.388 18.578 1.00 0.00 C ATOM 86 C LYS A 7 27.185 18.792 17.813 1.00 0.00 C ATOM 87 O LYS A 7 27.185 17.617 17.492 1.00 0.00 O ATOM 88 CB LYS A 7 29.050 18.320 19.509 1.00 0.00 C ATOM 89 CG LYS A 7 30.498 18.784 19.895 1.00 0.00 C ATOM 90 CD LYS A 7 30.782 18.652 21.433 1.00 0.00 C ATOM 91 CE LYS A 7 31.974 17.698 21.693 1.00 0.00 C ATOM 92 NZ LYS A 7 31.600 16.312 21.312 1.00 0.00 N ATOM 0 H LYS A 7 27.315 20.272 20.216 1.00 0.00 H new ATOM 0 HA LYS A 7 29.122 19.725 17.857 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.451 18.181 20.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.091 17.356 19.001 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.226 18.190 19.342 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.637 19.822 19.591 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.998 19.634 21.853 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.893 18.277 21.941 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.842 18.021 21.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.257 17.732 22.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.349 15.655 21.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.706 16.054 21.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.483 16.255 20.280 1.00 0.00 H new HETATM 106 N CY3 A 8 26.196 19.609 17.555 1.00 0.00 N HETATM 107 CA CY3 A 8 24.995 19.113 16.804 1.00 0.00 C HETATM 108 C CY3 A 8 25.258 19.342 15.315 1.00 0.00 C HETATM 109 O CY3 A 8 26.330 19.734 14.898 1.00 0.00 O HETATM 110 CB CY3 A 8 23.716 19.896 17.225 1.00 0.00 C HETATM 111 SG CY3 A 8 22.924 19.429 18.784 1.00 0.00 S HETATM 112 N1 CY3 A 8 24.313 19.117 14.454 1.00 0.00 N HETATM 0 HN12 CY3 A 8 24.483 19.268 13.460 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 23.401 18.789 14.772 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 23.973 20.954 17.282 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 22.979 19.790 16.429 1.00 0.00 H new HETATM 0 HA CY3 A 8 24.833 18.057 17.022 1.00 0.00 H new TER 119 CY3 A 8