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+ -144:sc= 0.159 (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= -0.0394 X(o=-0.039,f=-0.21) USER MOD Single : A 7 LYS NZ :NH3+ 136:sc= -0.181 (180deg=-0.935) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.183 16.503 24.507 1.00 0.00 N ATOM 2 CA GLY A 1 19.608 16.001 23.174 1.00 0.00 C ATOM 3 C GLY A 1 19.859 17.268 22.356 1.00 0.00 C ATOM 4 O GLY A 1 20.300 18.259 22.917 1.00 0.00 O ATOM 0 H1 GLY A 1 19.557 15.877 25.249 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.550 17.466 24.649 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.144 16.518 24.557 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.508 15.390 23.247 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.837 15.380 22.719 1.00 0.00 H new ATOM 10 N CYS A 2 19.559 17.202 21.087 1.00 0.00 N ATOM 11 CA CYS A 2 19.743 18.360 20.138 1.00 0.00 C ATOM 12 C CYS A 2 18.314 18.558 19.549 1.00 0.00 C ATOM 13 O CYS A 2 17.511 17.676 19.797 1.00 0.00 O ATOM 14 CB CYS A 2 20.770 17.932 19.096 1.00 0.00 C ATOM 15 SG CYS A 2 22.364 17.362 19.722 1.00 0.00 S ATOM 0 H CYS A 2 19.179 16.365 20.645 1.00 0.00 H new ATOM 0 HA CYS A 2 20.111 19.289 20.574 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.334 17.134 18.496 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.948 18.774 18.427 1.00 0.00 H new HETATM 20 N HYP A 3 18.016 19.592 18.805 1.00 0.00 N HETATM 21 CA HYP A 3 18.958 20.708 18.485 1.00 0.00 C HETATM 22 C HYP A 3 19.478 21.480 19.690 1.00 0.00 C HETATM 23 O HYP A 3 18.985 21.295 20.788 1.00 0.00 O HETATM 24 CB HYP A 3 18.199 21.637 17.500 1.00 0.00 C HETATM 25 CG HYP A 3 16.862 20.918 17.154 1.00 0.00 C HETATM 26 CD HYP A 3 16.683 19.739 18.186 1.00 0.00 C HETATM 27 OD1 HYP A 3 17.144 20.380 15.872 1.00 0.00 O HETATM 0 HD23 HYP A 3 16.371 18.820 17.690 1.00 0.00 H new HETATM 0 HD22 HYP A 3 15.922 19.974 18.930 1.00 0.00 H new HETATM 0 HG HYP A 3 15.971 21.546 17.180 1.00 0.00 H new HETATM 0 HD1 HYP A 3 16.361 19.892 15.542 1.00 0.00 H new HETATM 0 HB3 HYP A 3 18.010 22.610 17.953 1.00 0.00 H new HETATM 0 HB2 HYP A 3 18.789 21.813 16.600 1.00 0.00 H new HETATM 0 HA HYP A 3 19.866 20.289 18.052 1.00 0.00 H new HETATM 35 N DTY A 4 20.488 22.261 19.405 1.00 0.00 N HETATM 36 CA DTY A 4 21.243 23.173 20.340 1.00 0.00 C HETATM 37 C DTY A 4 22.503 22.832 21.117 1.00 0.00 C HETATM 38 O DTY A 4 22.852 23.517 22.071 1.00 0.00 O HETATM 39 CB DTY A 4 20.223 23.928 21.329 1.00 0.00 C HETATM 40 CG DTY A 4 20.201 25.349 20.768 1.00 0.00 C HETATM 41 CD1 DTY A 4 19.237 25.770 19.882 1.00 0.00 C HETATM 42 CD2 DTY A 4 21.186 26.220 21.158 1.00 0.00 C HETATM 43 CE1 DTY A 4 19.266 27.049 19.389 1.00 0.00 C HETATM 44 CE2 DTY A 4 21.220 27.502 20.669 1.00 0.00 C HETATM 45 CZ DTY A 4 20.259 27.928 19.775 1.00 0.00 C HETATM 46 OH DTY A 4 20.316 29.211 19.274 1.00 0.00 O HETATM 0 HH DTY A 4 21.083 29.680 19.663 1.00 0.00 H new HETATM 0 HE2 DTY A 4 22.008 28.185 20.987 1.00 0.00 H new HETATM 0 HE1 DTY A 4 18.499 27.375 18.687 1.00 0.00 H new HETATM 0 HD2 DTY A 4 21.949 25.891 21.863 1.00 0.00 H new HETATM 0 HD1 DTY A 4 18.448 25.085 19.571 1.00 0.00 H new HETATM 0 HB3 DTY A 4 19.233 23.472 21.315 1.00 0.00 H new HETATM 0 HB2 DTY A 4 20.570 23.906 22.362 1.00 0.00 H new HETATM 0 HA DTY A 4 21.723 23.740 19.542 1.00 0.00 H new ATOM 56 N ASN A 5 23.174 21.788 20.709 1.00 0.00 N ATOM 57 CA ASN A 5 24.437 21.400 21.425 1.00 0.00 C ATOM 58 C ASN A 5 25.493 21.685 20.386 1.00 0.00 C ATOM 59 O ASN A 5 25.332 21.248 19.267 1.00 0.00 O ATOM 60 CB ASN A 5 24.522 19.919 21.754 1.00 0.00 C ATOM 61 CG ASN A 5 24.990 19.788 23.201 1.00 0.00 C ATOM 62 OD1 ASN A 5 24.350 20.282 24.100 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.077 19.147 23.512 1.00 0.00 N ATOM 0 H ASN A 5 22.913 21.192 19.924 1.00 0.00 H new ATOM 0 HA ASN A 5 24.522 21.928 22.375 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.551 19.442 21.622 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.217 19.418 21.081 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.364 19.074 24.488 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.643 18.717 22.780 1.00 0.00 H new ATOM 70 N PRO A 6 26.553 22.378 20.696 1.00 0.00 N ATOM 71 CA PRO A 6 27.309 23.112 19.650 1.00 0.00 C ATOM 72 C PRO A 6 28.215 22.218 18.837 1.00 0.00 C ATOM 73 O PRO A 6 29.068 22.639 18.077 1.00 0.00 O ATOM 74 CB PRO A 6 28.061 24.145 20.420 1.00 0.00 C ATOM 75 CG PRO A 6 28.062 23.733 21.944 1.00 0.00 C ATOM 76 CD PRO A 6 27.135 22.503 22.060 1.00 0.00 C ATOM 0 HA PRO A 6 26.652 23.547 18.897 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.083 24.225 20.049 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.598 25.124 20.293 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.070 23.493 22.282 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.703 24.551 22.568 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.689 21.608 22.344 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.362 22.652 22.814 1.00 0.00 H new ATOM 84 N LYS A 7 27.978 20.973 19.076 1.00 0.00 N ATOM 85 CA LYS A 7 28.711 19.872 18.416 1.00 0.00 C ATOM 86 C LYS A 7 27.722 18.986 17.635 1.00 0.00 C ATOM 87 O LYS A 7 28.120 17.971 17.109 1.00 0.00 O ATOM 88 CB LYS A 7 29.450 19.036 19.498 1.00 0.00 C ATOM 89 CG LYS A 7 30.277 19.940 20.485 1.00 0.00 C ATOM 90 CD LYS A 7 31.697 20.218 19.898 1.00 0.00 C ATOM 91 CE LYS A 7 32.627 20.793 21.007 1.00 0.00 C ATOM 92 NZ LYS A 7 32.728 19.826 22.132 1.00 0.00 N ATOM 0 H LYS A 7 27.269 20.656 19.737 1.00 0.00 H new ATOM 0 HA LYS A 7 29.441 20.278 17.716 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.723 18.454 20.064 1.00 0.00 H new ATOM 0 HB3 LYS A 7 30.119 18.326 19.012 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.754 20.881 20.653 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.366 19.448 21.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.121 19.297 19.497 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.626 20.923 19.070 1.00 0.00 H new ATOM 0 HE2 LYS A 7 33.617 20.992 20.597 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.234 21.744 21.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.719 19.750 22.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.146 20.157 22.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.390 18.893 21.820 1.00 0.00 H new HETATM 106 N CY3 A 8 26.470 19.369 17.577 1.00 0.00 N HETATM 107 CA CY3 A 8 25.481 18.520 16.828 1.00 0.00 C HETATM 108 C CY3 A 8 25.355 18.945 15.364 1.00 0.00 C HETATM 109 O CY3 A 8 24.322 19.398 14.883 1.00 0.00 O HETATM 110 CB CY3 A 8 24.108 18.584 17.568 1.00 0.00 C HETATM 111 SG CY3 A 8 23.374 16.988 18.014 1.00 0.00 S HETATM 112 N1 CY3 A 8 26.392 18.820 14.592 1.00 0.00 N HETATM 0 HN12 CY3 A 8 26.334 19.096 13.612 1.00 0.00 H new HETATM 0 HN11 CY3 A 8 27.264 18.446 14.966 1.00 0.00 H new HETATM 0 HB3 CY3 A 8 24.235 19.171 18.478 1.00 0.00 H new HETATM 0 HB2 CY3 A 8 23.402 19.123 16.937 1.00 0.00 H new HETATM 0 HA CY3 A 8 25.836 17.489 16.810 1.00 0.00 H new TER 119 CY3 A 8