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+ -170:sc= 0.929 (180deg=0.471) USER MOD Single : A 4 THR OG1 : rot 165:sc= 0.978 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.286 -1.520 -0.101 1.00 0.00 N ATOM 2 CA CYS A 1 2.066 -1.449 -0.953 1.00 0.00 C ATOM 3 C CYS A 1 2.210 -2.412 -2.126 1.00 0.00 C ATOM 4 O CYS A 1 3.227 -2.410 -2.822 1.00 0.00 O ATOM 5 CB CYS A 1 1.892 -0.020 -1.471 1.00 0.00 C ATOM 6 SG CYS A 1 3.481 0.844 -1.405 1.00 0.00 S ATOM 0 H1 CYS A 1 3.123 -0.997 0.783 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.499 -2.514 0.119 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.089 -1.098 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 1 1.191 -1.728 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.517 -0.036 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.153 0.509 -0.869 1.00 0.00 H new ATOM 13 N ARG A 2 1.188 -3.233 -2.340 1.00 0.00 N ATOM 14 CA ARG A 2 1.214 -4.197 -3.431 1.00 0.00 C ATOM 15 C ARG A 2 0.766 -3.549 -4.735 1.00 0.00 C ATOM 16 O ARG A 2 0.785 -2.326 -4.872 1.00 0.00 O ATOM 17 CB ARG A 2 0.301 -5.373 -3.103 1.00 0.00 C ATOM 18 CG ARG A 2 0.833 -6.639 -3.777 1.00 0.00 C ATOM 19 CD ARG A 2 1.762 -7.391 -2.822 1.00 0.00 C ATOM 20 NE ARG A 2 0.996 -8.314 -1.992 1.00 0.00 N ATOM 21 CZ ARG A 2 1.467 -8.741 -0.825 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.763 -9.568 -0.100 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.635 -8.336 -0.404 1.00 0.00 N ATOM 0 H ARG A 2 0.338 -3.250 -1.777 1.00 0.00 H new ATOM 0 HA ARG A 2 2.237 -4.552 -3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.250 -5.517 -2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.713 -5.166 -3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.002 -7.281 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.370 -6.377 -4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.512 -7.940 -3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.297 -6.682 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 2 0.083 -8.637 -2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.148 -9.886 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.124 -9.896 0.796 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.186 -7.692 -0.971 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.996 -8.664 0.492 1.00 0.00 H new HETATM 37 N DTR A 3 0.368 -4.379 -5.688 1.00 0.00 N HETATM 38 CA DTR A 3 -0.075 -3.891 -6.984 1.00 0.00 C HETATM 39 CB DTR A 3 -0.542 -5.068 -7.844 1.00 0.00 C HETATM 40 CG DTR A 3 0.022 -6.337 -7.287 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.672 -7.239 -6.557 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.174 -8.279 -6.210 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.449 -8.085 -6.701 1.00 0.00 C HETATM 44 CZ2 DTR A 3 2.636 -8.817 -6.630 1.00 0.00 C HETATM 45 CH2 DTR A 3 3.784 -8.328 -7.252 1.00 0.00 C HETATM 46 CZ3 DTR A 3 3.739 -7.113 -7.942 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.546 -6.376 -8.013 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.379 -6.853 -7.391 1.00 0.00 C HETATM 49 C DTR A 3 1.068 -3.166 -7.690 1.00 0.00 C HETATM 50 O DTR A 3 0.912 -2.666 -8.804 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.638 -6.735 -8.429 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 2.665 -9.764 -6.092 1.00 0.00 H new HETATM 0 HH2 DTR A 3 4.715 -8.892 -7.200 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.525 -5.429 -8.553 1.00 0.00 H new HETATM 0 HE1 DTR A 3 -0.110 -9.089 -5.659 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.725 -7.160 -6.286 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.631 -5.115 -7.858 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.216 -4.933 -8.875 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.901 -3.196 -6.837 1.00 0.00 H new HETATM 0 H DTR A 3 0.333 -5.377 -5.480 1.00 0.00 H new ATOM 61 N THR A 4 2.221 -3.127 -7.029 1.00 0.00 N ATOM 62 CA THR A 4 3.404 -2.479 -7.586 1.00 0.00 C ATOM 63 C THR A 4 4.663 -3.028 -6.896 1.00 0.00 C ATOM 64 O THR A 4 4.834 -2.832 -5.693 1.00 0.00 O ATOM 65 CB THR A 4 3.326 -0.965 -7.369 1.00 0.00 C ATOM 66 OG1 THR A 4 4.631 -0.410 -7.460 1.00 0.00 O ATOM 67 CG2 THR A 4 2.739 -0.665 -5.990 1.00 0.00 C ATOM 0 H THR A 4 2.361 -3.537 -6.106 1.00 0.00 H new ATOM 0 HA THR A 4 3.451 -2.685 -8.655 1.00 0.00 H new ATOM 0 HB THR A 4 2.685 -0.525 -8.132 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.566 0.562 -7.564 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.687 0.414 -5.844 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.737 -1.089 -5.921 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.374 -1.105 -5.221 1.00 0.00 H new ATOM 75 N PRO A 5 5.542 -3.713 -7.600 1.00 0.00 N ATOM 76 CA PRO A 5 6.773 -4.278 -6.978 1.00 0.00 C ATOM 77 C PRO A 5 7.852 -3.221 -6.770 1.00 0.00 C ATOM 78 O PRO A 5 9.026 -3.544 -6.586 1.00 0.00 O ATOM 79 CB PRO A 5 7.229 -5.340 -7.976 1.00 0.00 C ATOM 80 CG PRO A 5 6.723 -4.880 -9.304 1.00 0.00 C ATOM 81 CD PRO A 5 5.480 -4.023 -9.042 1.00 0.00 C ATOM 0 HA PRO A 5 6.581 -4.679 -5.983 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.315 -5.434 -7.981 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.825 -6.319 -7.719 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.485 -4.303 -9.827 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.477 -5.732 -9.938 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.490 -3.114 -9.644 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.566 -4.562 -9.293 1.00 0.00 H new ATOM 89 N VAL A 6 7.445 -1.956 -6.799 1.00 0.00 N ATOM 90 CA VAL A 6 8.383 -0.856 -6.611 1.00 0.00 C ATOM 91 C VAL A 6 7.785 0.206 -5.692 1.00 0.00 C ATOM 92 O VAL A 6 8.468 0.738 -4.817 1.00 0.00 O ATOM 93 CB VAL A 6 8.728 -0.228 -7.962 1.00 0.00 C ATOM 94 CG1 VAL A 6 7.447 0.250 -8.648 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.664 0.964 -7.745 1.00 0.00 C ATOM 0 H VAL A 6 6.478 -1.669 -6.950 1.00 0.00 H new ATOM 0 HA VAL A 6 9.290 -1.250 -6.152 1.00 0.00 H new ATOM 0 HB VAL A 6 9.220 -0.970 -8.591 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.695 0.697 -9.611 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.779 -0.597 -8.803 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.953 0.991 -8.020 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.911 1.413 -8.707 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.170 1.704 -7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.578 0.625 -7.258 1.00 0.00 H new ATOM 105 N CYS A 7 6.506 0.507 -5.898 1.00 0.00 N ATOM 106 CA CYS A 7 5.824 1.506 -5.082 1.00 0.00 C ATOM 107 C CYS A 7 6.734 2.703 -4.827 1.00 0.00 C ATOM 108 O CYS A 7 6.620 3.367 -3.797 1.00 0.00 O ATOM 109 CB CYS A 7 5.399 0.892 -3.747 1.00 0.00 C ATOM 110 SG CYS A 7 3.760 1.512 -3.292 1.00 0.00 S ATOM 0 H CYS A 7 5.925 0.077 -6.617 1.00 0.00 H new ATOM 0 HA CYS A 7 4.940 1.845 -5.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.380 -0.195 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.123 1.144 -2.972 1.00 0.00 H new HETATM 115 N NH2 A 8 7.638 3.022 -5.712 1.00 0.00 N TER 118 NH2 A 8