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+ 147:sc= 0.814 (180deg=0.249) USER MOD Single : A 4 THR OG1 : rot 120:sc= -1.33 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.012 -0.795 -0.451 1.00 0.00 N ATOM 2 CA CYS A 1 1.809 -0.910 -1.322 1.00 0.00 C ATOM 3 C CYS A 1 2.048 -1.985 -2.377 1.00 0.00 C ATOM 4 O CYS A 1 3.010 -1.914 -3.140 1.00 0.00 O ATOM 5 CB CYS A 1 1.542 0.435 -2.000 1.00 0.00 C ATOM 6 SG CYS A 1 2.940 1.546 -1.705 1.00 0.00 S ATOM 0 H1 CYS A 1 3.125 0.192 -0.143 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.897 -1.406 0.382 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.855 -1.090 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 1 0.944 -1.186 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.397 0.292 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.625 0.876 -1.610 1.00 0.00 H new ATOM 13 N ARG A 2 1.167 -2.980 -2.412 1.00 0.00 N ATOM 14 CA ARG A 2 1.294 -4.063 -3.375 1.00 0.00 C ATOM 15 C ARG A 2 0.767 -3.639 -4.739 1.00 0.00 C ATOM 16 O ARG A 2 0.657 -2.450 -5.033 1.00 0.00 O ATOM 17 CB ARG A 2 0.524 -5.284 -2.886 1.00 0.00 C ATOM 18 CG ARG A 2 1.190 -6.557 -3.410 1.00 0.00 C ATOM 19 CD ARG A 2 2.211 -7.071 -2.393 1.00 0.00 C ATOM 20 NE ARG A 2 1.566 -7.966 -1.439 1.00 0.00 N ATOM 21 CZ ARG A 2 2.116 -8.220 -0.256 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.519 -9.023 0.582 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.253 -7.666 0.068 1.00 0.00 N ATOM 0 H ARG A 2 0.364 -3.057 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 2 2.351 -4.313 -3.473 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.498 -5.297 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.510 -5.235 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.436 -7.321 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.682 -6.354 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.016 -7.596 -2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.664 -6.231 -1.866 1.00 0.00 H new ATOM 0 HE ARG A 2 0.678 -8.404 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.631 -9.455 0.329 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.941 -9.218 1.490 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.719 -7.038 -0.587 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.675 -7.861 0.976 1.00 0.00 H new HETATM 37 N DTR A 3 0.448 -4.623 -5.570 1.00 0.00 N HETATM 38 CA DTR A 3 -0.059 -4.354 -6.906 1.00 0.00 C HETATM 39 CB DTR A 3 -0.409 -5.672 -7.599 1.00 0.00 C HETATM 40 CG DTR A 3 0.292 -6.795 -6.905 1.00 0.00 C HETATM 41 CD1 DTR A 3 -0.290 -7.663 -6.047 1.00 0.00 C HETATM 42 NE1 DTR A 3 0.665 -8.560 -5.600 1.00 0.00 N HETATM 43 CE2 DTR A 3 1.904 -8.303 -6.149 1.00 0.00 C HETATM 44 CZ2 DTR A 3 3.162 -8.896 -6.024 1.00 0.00 C HETATM 45 CH2 DTR A 3 4.241 -8.378 -6.738 1.00 0.00 C HETATM 46 CZ3 DTR A 3 4.058 -7.270 -7.572 1.00 0.00 C HETATM 47 CE3 DTR A 3 2.794 -6.673 -7.698 1.00 0.00 C HETATM 48 CD2 DTR A 3 1.695 -7.182 -6.986 1.00 0.00 C HETATM 49 C DTR A 3 0.994 -3.611 -7.725 1.00 0.00 C HETATM 50 O DTR A 3 0.771 -3.274 -8.887 1.00 0.00 O HETATM 0 HZ3 DTR A 3 4.904 -6.867 -8.129 1.00 0.00 H new HETATM 0 HZ2 DTR A 3 3.299 -9.759 -5.372 1.00 0.00 H new HETATM 0 HH2 DTR A 3 5.226 -8.836 -6.647 1.00 0.00 H new HETATM 0 HE3 DTR A 3 2.664 -5.810 -8.351 1.00 0.00 H new HETATM 0 HE1 DTR A 3 0.476 -9.318 -4.945 1.00 0.00 H new HETATM 0 HD1 DTR A 3 -1.340 -7.657 -5.755 1.00 0.00 H new HETATM 0 HB3 DTR A 3 -1.487 -5.832 -7.578 1.00 0.00 H new HETATM 0 HB2 DTR A 3 -0.113 -5.635 -8.647 1.00 0.00 H new HETATM 0 HA DTR A 3 -0.953 -3.735 -6.828 1.00 0.00 H new HETATM 0 H DTR A 3 0.521 -5.584 -5.236 1.00 0.00 H new ATOM 61 N THR A 4 2.145 -3.372 -7.103 1.00 0.00 N ATOM 62 CA THR A 4 3.244 -2.682 -7.766 1.00 0.00 C ATOM 63 C THR A 4 4.565 -3.005 -7.046 1.00 0.00 C ATOM 64 O THR A 4 4.728 -2.646 -5.880 1.00 0.00 O ATOM 65 CB THR A 4 3.007 -1.169 -7.740 1.00 0.00 C ATOM 66 OG1 THR A 4 4.240 -0.497 -7.951 1.00 0.00 O ATOM 67 CG2 THR A 4 2.423 -0.756 -6.390 1.00 0.00 C ATOM 0 H THR A 4 2.340 -3.647 -6.140 1.00 0.00 H new ATOM 0 HA THR A 4 3.300 -3.017 -8.802 1.00 0.00 H new ATOM 0 HB THR A 4 2.304 -0.901 -8.528 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.177 0.057 -8.757 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.257 0.321 -6.379 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.475 -1.270 -6.231 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.119 -1.024 -5.595 1.00 0.00 H new ATOM 75 N PRO A 5 5.503 -3.679 -7.682 1.00 0.00 N ATOM 76 CA PRO A 5 6.794 -4.036 -7.026 1.00 0.00 C ATOM 77 C PRO A 5 7.773 -2.864 -6.975 1.00 0.00 C ATOM 78 O PRO A 5 8.965 -3.054 -6.730 1.00 0.00 O ATOM 79 CB PRO A 5 7.340 -5.164 -7.898 1.00 0.00 C ATOM 80 CG PRO A 5 6.777 -4.921 -9.260 1.00 0.00 C ATOM 81 CD PRO A 5 5.455 -4.171 -9.073 1.00 0.00 C ATOM 0 HA PRO A 5 6.652 -4.321 -5.984 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.430 -5.154 -7.916 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.036 -6.138 -7.515 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.470 -4.336 -9.864 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.615 -5.863 -9.784 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.362 -3.348 -9.782 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.600 -4.828 -9.232 1.00 0.00 H new ATOM 89 N VAL A 6 7.265 -1.656 -7.203 1.00 0.00 N ATOM 90 CA VAL A 6 8.109 -0.465 -7.176 1.00 0.00 C ATOM 91 C VAL A 6 7.901 0.311 -5.879 1.00 0.00 C ATOM 92 O VAL A 6 8.797 1.017 -5.415 1.00 0.00 O ATOM 93 CB VAL A 6 7.797 0.430 -8.382 1.00 0.00 C ATOM 94 CG1 VAL A 6 6.741 1.476 -8.011 1.00 0.00 C ATOM 95 CG2 VAL A 6 9.076 1.140 -8.830 1.00 0.00 C ATOM 0 H VAL A 6 6.282 -1.476 -7.407 1.00 0.00 H new ATOM 0 HA VAL A 6 9.152 -0.779 -7.228 1.00 0.00 H new ATOM 0 HB VAL A 6 7.412 -0.190 -9.191 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.530 2.103 -8.877 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.826 0.974 -7.696 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.114 2.096 -7.196 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.857 1.777 -9.687 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.459 1.751 -8.012 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.824 0.399 -9.110 1.00 0.00 H new ATOM 105 N CYS A 7 6.712 0.172 -5.297 1.00 0.00 N ATOM 106 CA CYS A 7 6.396 0.865 -4.054 1.00 0.00 C ATOM 107 C CYS A 7 7.501 0.652 -3.025 1.00 0.00 C ATOM 108 O CYS A 7 7.863 -0.485 -2.722 1.00 0.00 O ATOM 109 CB CYS A 7 5.068 0.350 -3.492 1.00 0.00 C ATOM 110 SG CYS A 7 3.849 1.688 -3.503 1.00 0.00 S ATOM 0 H CYS A 7 5.958 -0.409 -5.664 1.00 0.00 H new ATOM 0 HA CYS A 7 6.313 1.931 -4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.709 -0.488 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.209 -0.019 -2.476 1.00 0.00 H new HETATM 115 N NH2 A 8 8.065 1.687 -2.464 1.00 0.00 N TER 118 NH2 A 8