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+ 157:sc= 0.977 (180deg=0.36) USER MOD Single : A 4 THR OG1 : rot 140:sc= -1.84! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.828 -0.669 -0.428 1.00 0.00 N ATOM 2 CA CYS A 1 1.678 -0.825 -1.364 1.00 0.00 C ATOM 3 C CYS A 1 1.983 -1.936 -2.361 1.00 0.00 C ATOM 4 O CYS A 1 3.016 -1.918 -3.029 1.00 0.00 O ATOM 5 CB CYS A 1 1.444 0.491 -2.106 1.00 0.00 C ATOM 6 SG CYS A 1 2.896 1.557 -1.918 1.00 0.00 S ATOM 0 H1 CYS A 1 2.817 0.288 -0.021 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.752 -1.371 0.335 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.719 -0.815 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 1 0.780 -1.084 -0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.256 0.297 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.559 0.991 -1.712 1.00 0.00 H new ATOM 13 N ARG A 2 1.077 -2.904 -2.455 1.00 0.00 N ATOM 14 CA ARG A 2 1.259 -4.019 -3.371 1.00 0.00 C ATOM 15 C ARG A 2 0.734 -3.673 -4.759 1.00 0.00 C ATOM 16 O ARG A 2 0.589 -2.501 -5.106 1.00 0.00 O ATOM 17 CB ARG A 2 0.527 -5.247 -2.840 1.00 0.00 C ATOM 18 CG ARG A 2 1.249 -6.514 -3.302 1.00 0.00 C ATOM 19 CD ARG A 2 2.279 -6.942 -2.255 1.00 0.00 C ATOM 20 NE ARG A 2 1.662 -7.821 -1.268 1.00 0.00 N ATOM 21 CZ ARG A 2 2.212 -8.004 -0.072 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.641 -8.796 0.795 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.324 -7.393 0.236 1.00 0.00 N ATOM 0 H ARG A 2 0.215 -2.937 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 2 2.326 -4.231 -3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.486 -5.216 -1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.503 -5.252 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.528 -7.315 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.743 -6.333 -4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.109 -7.455 -2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.692 -6.063 -1.761 1.00 0.00 H new ATOM 0 HE ARG A 2 0.794 -8.303 -1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.773 -9.274 0.554 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.063 -8.936 1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.771 -6.775 -0.441 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.746 -7.534 1.154 1.00 0.00 H new HETATM 37 N DTR A 3 0.455 -4.702 -5.546 1.00 0.00 N HETATM 38 CA DTR A 3 -0.046 -4.510 -6.897 1.00 0.00 C HETATM 39 CB DTR A 3 -0.344 -5.869 -7.535 1.00 0.00 C HETATM 40 CG DTR A 3 0.393 -6.934 -6.788 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.163 -7.787 -5.898 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.821 -8.625 -5.405 1.00 0.00 N HETATM 43 CE2 DTR A 3 2.055 -8.344 -5.956 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.333 -8.882 -5.795 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.398 -8.353 -6.523 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.180 -7.290 -7.405 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.895 -6.748 -7.566 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.810 -7.268 -6.841 1.00 0.00 C HETATM 49 C DTR A 3 0.986 -3.765 -7.741 1.00 0.00 C HETATM 50 O DTR A 3 0.762 -3.489 -8.919 1.00 0.00 O HETATM 0 HZ3 DTR A 3 5.015 -6.879 -7.972 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.497 -9.710 -5.105 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.399 -8.767 -6.405 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.738 -5.920 -8.257 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.655 -9.361 -4.718 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.215 -7.810 -5.615 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.416 -6.068 -7.513 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.042 -5.867 -8.582 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.961 -3.920 -6.853 1.00 0.00 H new HETATM 0 H DTR A 3 0.557 -5.644 -5.169 1.00 0.00 H new ATOM 61 N THR A 4 2.123 -3.457 -7.124 1.00 0.00 N ATOM 62 CA THR A 4 3.201 -2.756 -7.811 1.00 0.00 C ATOM 63 C THR A 4 4.530 -2.999 -7.076 1.00 0.00 C ATOM 64 O THR A 4 4.676 -2.580 -5.927 1.00 0.00 O ATOM 65 CB THR A 4 2.909 -1.254 -7.852 1.00 0.00 C ATOM 66 OG1 THR A 4 4.119 -0.547 -8.089 1.00 0.00 O ATOM 67 CG2 THR A 4 2.306 -0.804 -6.521 1.00 0.00 C ATOM 0 H THR A 4 2.321 -3.682 -6.149 1.00 0.00 H new ATOM 0 HA THR A 4 3.274 -3.135 -8.831 1.00 0.00 H new ATOM 0 HB THR A 4 2.199 -1.046 -8.653 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.949 0.193 -8.709 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.101 0.266 -6.558 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.377 -1.346 -6.341 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.009 -1.011 -5.714 1.00 0.00 H new ATOM 75 N PRO A 5 5.495 -3.665 -7.680 1.00 0.00 N ATOM 76 CA PRO A 5 6.796 -3.941 -7.008 1.00 0.00 C ATOM 77 C PRO A 5 7.728 -2.731 -7.020 1.00 0.00 C ATOM 78 O PRO A 5 8.932 -2.862 -6.807 1.00 0.00 O ATOM 79 CB PRO A 5 7.386 -5.089 -7.823 1.00 0.00 C ATOM 80 CG PRO A 5 6.817 -4.935 -9.195 1.00 0.00 C ATOM 81 CD PRO A 5 5.469 -4.222 -9.047 1.00 0.00 C ATOM 0 HA PRO A 5 6.665 -4.181 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.475 -5.039 -7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.119 -6.054 -7.393 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.490 -4.358 -9.829 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.688 -5.908 -9.670 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.351 -3.437 -9.794 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.637 -4.914 -9.178 1.00 0.00 H new ATOM 89 N VAL A 6 7.162 -1.555 -7.271 1.00 0.00 N ATOM 90 CA VAL A 6 7.957 -0.332 -7.308 1.00 0.00 C ATOM 91 C VAL A 6 7.940 0.362 -5.949 1.00 0.00 C ATOM 92 O VAL A 6 8.870 1.088 -5.600 1.00 0.00 O ATOM 93 CB VAL A 6 7.412 0.616 -8.382 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.317 1.504 -7.785 1.00 0.00 C ATOM 95 CG2 VAL A 6 8.549 1.496 -8.904 1.00 0.00 C ATOM 0 H VAL A 6 6.167 -1.423 -7.450 1.00 0.00 H new ATOM 0 HA VAL A 6 8.986 -0.597 -7.551 1.00 0.00 H new ATOM 0 HB VAL A 6 6.993 0.030 -9.200 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.934 2.175 -8.553 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.506 0.879 -7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.731 2.090 -6.965 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.165 2.172 -9.668 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.966 2.078 -8.082 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.328 0.867 -9.335 1.00 0.00 H new ATOM 105 N CYS A 7 6.874 0.131 -5.186 1.00 0.00 N ATOM 106 CA CYS A 7 6.743 0.738 -3.866 1.00 0.00 C ATOM 107 C CYS A 7 7.013 -0.292 -2.773 1.00 0.00 C ATOM 108 O CYS A 7 7.565 0.039 -1.724 1.00 0.00 O ATOM 109 CB CYS A 7 5.334 1.310 -3.693 1.00 0.00 C ATOM 110 SG CYS A 7 4.451 0.369 -2.424 1.00 0.00 S ATOM 0 H CYS A 7 6.094 -0.468 -5.457 1.00 0.00 H new ATOM 0 HA CYS A 7 7.475 1.541 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.389 2.361 -3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.793 1.263 -4.638 1.00 0.00 H new HETATM 115 N NH2 A 8 6.654 -1.533 -2.959 1.00 0.00 N TER 118 NH2 A 8