USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (12 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 DTR HN2 : A 3 DTR N : A 2 ARG C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -176:sc= -0.162 (180deg=-0.219) USER MOD Single : A 4 THR OG1 : rot 150:sc= -2.02! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.269 -1.021 -0.815 1.00 0.00 N ATOM 2 CA CYS A 1 1.585 -0.749 -1.459 1.00 0.00 C ATOM 3 C CYS A 1 1.897 -1.855 -2.460 1.00 0.00 C ATOM 4 O CYS A 1 2.853 -1.758 -3.229 1.00 0.00 O ATOM 5 CB CYS A 1 2.673 -0.694 -0.386 1.00 0.00 C ATOM 6 SG CYS A 1 3.803 0.676 -0.741 1.00 0.00 S ATOM 0 H1 CYS A 1 0.023 -0.233 -0.182 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.463 -1.118 -1.548 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.327 -1.902 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 1 1.549 0.207 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.222 -0.562 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.222 -1.635 -0.361 1.00 0.00 H new ATOM 13 N ARG A 2 1.088 -2.908 -2.443 1.00 0.00 N ATOM 14 CA ARG A 2 1.288 -4.028 -3.351 1.00 0.00 C ATOM 15 C ARG A 2 0.740 -3.706 -4.734 1.00 0.00 C ATOM 16 O ARG A 2 0.558 -2.542 -5.088 1.00 0.00 O ATOM 17 CB ARG A 2 0.595 -5.270 -2.801 1.00 0.00 C ATOM 18 CG ARG A 2 1.342 -6.522 -3.265 1.00 0.00 C ATOM 19 CD ARG A 2 2.391 -6.924 -2.225 1.00 0.00 C ATOM 20 NE ARG A 2 1.799 -7.807 -1.227 1.00 0.00 N ATOM 21 CZ ARG A 2 2.385 -8.002 -0.049 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.836 -8.797 0.828 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.507 -7.399 0.230 1.00 0.00 N ATOM 0 H ARG A 2 0.292 -3.008 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 2 2.358 -4.215 -3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.569 -5.232 -1.712 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.439 -5.303 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.638 -7.340 -3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.823 -6.333 -4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.226 -7.425 -2.715 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.793 -6.034 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 2 0.921 -8.283 -1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.958 -9.268 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.285 -8.947 1.732 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.936 -6.777 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.956 -7.549 1.134 1.00 0.00 H new HETATM 37 N DTR A 3 0.484 -4.747 -5.515 1.00 0.00 N HETATM 38 CA DTR A 3 -0.035 -4.575 -6.862 1.00 0.00 C HETATM 39 CB DTR A 3 -0.313 -5.943 -7.487 1.00 0.00 C HETATM 40 CG DTR A 3 0.451 -6.990 -6.741 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.082 -7.846 -5.840 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.921 -8.666 -5.353 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.144 -8.367 -5.920 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.433 -8.884 -5.770 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.481 -8.340 -6.512 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.236 -7.287 -7.399 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.940 -6.768 -7.549 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.872 -7.302 -6.809 1.00 0.00 C HETATM 49 C DTR A 3 0.978 -3.817 -7.718 1.00 0.00 C HETATM 50 O DTR A 3 0.741 -3.556 -8.898 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.058 -6.866 -7.978 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.618 -9.706 -5.079 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.491 -8.735 -6.401 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.762 -5.947 -8.243 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.775 -9.401 -4.661 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.131 -7.884 -5.545 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.380 -6.161 -7.453 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.021 -5.942 -8.537 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.962 -4.004 -6.815 1.00 0.00 H new HETATM 0 H DTR A 3 0.609 -5.684 -5.132 1.00 0.00 H new ATOM 61 N THR A 4 2.111 -3.480 -7.109 1.00 0.00 N ATOM 62 CA THR A 4 3.173 -2.763 -7.807 1.00 0.00 C ATOM 63 C THR A 4 4.510 -2.985 -7.082 1.00 0.00 C ATOM 64 O THR A 4 4.659 -2.562 -5.935 1.00 0.00 O ATOM 65 CB THR A 4 2.859 -1.265 -7.845 1.00 0.00 C ATOM 66 OG1 THR A 4 4.058 -0.540 -8.082 1.00 0.00 O ATOM 67 CG2 THR A 4 2.253 -0.828 -6.510 1.00 0.00 C ATOM 0 H THR A 4 2.317 -3.692 -6.133 1.00 0.00 H new ATOM 0 HA THR A 4 3.243 -3.141 -8.827 1.00 0.00 H new ATOM 0 HB THR A 4 2.145 -1.065 -8.644 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.851 0.286 -8.567 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.032 0.239 -6.543 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.333 -1.384 -6.329 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.962 -1.027 -5.706 1.00 0.00 H new ATOM 75 N PRO A 5 5.481 -3.636 -7.692 1.00 0.00 N ATOM 76 CA PRO A 5 6.791 -3.891 -7.029 1.00 0.00 C ATOM 77 C PRO A 5 7.697 -2.662 -7.048 1.00 0.00 C ATOM 78 O PRO A 5 8.905 -2.767 -6.836 1.00 0.00 O ATOM 79 CB PRO A 5 7.396 -5.027 -7.850 1.00 0.00 C ATOM 80 CG PRO A 5 6.812 -4.885 -9.217 1.00 0.00 C ATOM 81 CD PRO A 5 5.453 -4.197 -9.058 1.00 0.00 C ATOM 0 HA PRO A 5 6.674 -4.137 -5.974 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.483 -4.955 -7.878 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.152 -5.997 -7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.469 -4.296 -9.857 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.697 -5.860 -9.690 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.314 -3.416 -9.805 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.633 -4.905 -9.180 1.00 0.00 H new ATOM 89 N VAL A 6 7.105 -1.500 -7.303 1.00 0.00 N ATOM 90 CA VAL A 6 7.869 -0.258 -7.345 1.00 0.00 C ATOM 91 C VAL A 6 7.943 0.373 -5.958 1.00 0.00 C ATOM 92 O VAL A 6 8.877 1.115 -5.653 1.00 0.00 O ATOM 93 CB VAL A 6 7.219 0.722 -8.324 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.122 1.513 -7.609 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.280 1.689 -8.853 1.00 0.00 C ATOM 0 H VAL A 6 6.107 -1.392 -7.482 1.00 0.00 H new ATOM 0 HA VAL A 6 8.881 -0.486 -7.680 1.00 0.00 H new ATOM 0 HB VAL A 6 6.782 0.167 -9.154 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.661 2.210 -8.309 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.366 0.825 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.557 2.068 -6.778 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.819 2.388 -9.551 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.716 2.241 -8.021 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.061 1.127 -9.365 1.00 0.00 H new ATOM 105 N CYS A 7 6.953 0.075 -5.124 1.00 0.00 N ATOM 106 CA CYS A 7 6.916 0.619 -3.771 1.00 0.00 C ATOM 107 C CYS A 7 7.763 -0.229 -2.829 1.00 0.00 C ATOM 108 O CYS A 7 8.376 0.293 -1.897 1.00 0.00 O ATOM 109 CB CYS A 7 5.473 0.662 -3.264 1.00 0.00 C ATOM 110 SG CYS A 7 5.366 -0.200 -1.676 1.00 0.00 S ATOM 0 H CYS A 7 6.170 -0.536 -5.358 1.00 0.00 H new ATOM 0 HA CYS A 7 7.322 1.630 -3.795 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.146 1.696 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.807 0.194 -3.989 1.00 0.00 H new HETATM 115 N NH2 A 8 7.835 -1.519 -3.016 1.00 0.00 N TER 118 NH2 A 8