USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG3 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 175:sc= -0.2 (180deg=-0.248) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.052 4.764 6.001 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.282 4.215 5.365 1.00 0.00 C ATOM 3 C GLY A 1 1.954 2.888 4.689 1.00 0.00 C ATOM 4 O GLY A 1 2.842 2.190 4.189 1.00 0.00 O ATOM 0 H1 GLY A 1 1.291 5.625 6.534 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.354 4.995 5.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.651 4.056 6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.673 4.922 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.059 4.071 6.115 1.00 0.00 H new ATOM 10 N CYS A 2 0.672 2.539 4.674 1.00 0.00 N ATOM 11 CA CYS A 2 0.247 1.294 4.056 1.00 0.00 C ATOM 12 C CYS A 2 0.567 1.332 2.572 1.00 0.00 C ATOM 13 O CYS A 2 1.110 0.380 2.013 1.00 0.00 O ATOM 14 CB CYS A 2 -1.256 1.097 4.256 1.00 0.00 C ATOM 15 SG CYS A 2 -1.714 -0.589 3.789 1.00 0.00 S ATOM 0 H CYS A 2 -0.081 3.095 5.078 1.00 0.00 H new ATOM 0 HA CYS A 2 0.777 0.463 4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.522 1.282 5.297 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.811 1.816 3.653 1.00 0.00 H new HETATM 20 N ABA A 3 0.229 2.454 1.947 1.00 0.00 N HETATM 21 CA ABA A 3 0.479 2.639 0.524 1.00 0.00 C HETATM 22 C ABA A 3 1.905 2.245 0.175 1.00 0.00 C HETATM 23 O ABA A 3 2.146 1.536 -0.803 1.00 0.00 O HETATM 24 CB ABA A 3 0.249 4.104 0.147 1.00 0.00 C HETATM 25 CG ABA A 3 -1.157 4.297 -0.204 1.00 0.00 C HETATM 0 HN2 ABA A 3 -0.687 2.676 2.337 1.00 0.00 H new HETATM 0 HG3 ABA A 3 -1.784 4.037 0.649 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.887 4.380 -0.693 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.520 4.753 0.980 1.00 0.00 H new HETATM 0 HA ABA A 3 -0.208 2.003 -0.034 1.00 0.00 H new ATOM 31 N SER A 4 2.847 2.712 0.981 1.00 0.00 N ATOM 32 CA SER A 4 4.250 2.405 0.750 1.00 0.00 C ATOM 33 C SER A 4 4.486 0.900 0.823 1.00 0.00 C ATOM 34 O SER A 4 5.211 0.337 0.002 1.00 0.00 O ATOM 35 CB SER A 4 5.118 3.108 1.793 1.00 0.00 C ATOM 36 OG SER A 4 6.484 2.794 1.556 1.00 0.00 O ATOM 0 H SER A 4 2.667 3.300 1.795 1.00 0.00 H new ATOM 0 HA SER A 4 4.521 2.758 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.967 4.186 1.742 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.829 2.793 2.796 1.00 0.00 H new ATOM 0 HG SER A 4 7.044 3.245 2.222 1.00 0.00 H new ATOM 42 N ASP A 5 3.882 0.256 1.818 1.00 0.00 N ATOM 43 CA ASP A 5 4.057 -1.184 1.992 1.00 0.00 C ATOM 44 C ASP A 5 3.304 -1.972 0.907 1.00 0.00 C ATOM 45 O ASP A 5 2.136 -1.687 0.629 1.00 0.00 O ATOM 46 CB ASP A 5 3.559 -1.604 3.374 1.00 0.00 C ATOM 47 CG ASP A 5 4.398 -0.921 4.449 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.438 -0.384 4.106 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.986 -0.941 5.598 1.00 0.00 O ATOM 0 H ASP A 5 3.275 0.700 2.507 1.00 0.00 H new ATOM 0 HA ASP A 5 5.120 -1.409 1.901 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.510 -1.334 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.623 -2.687 3.481 1.00 0.00 H new ATOM 54 N PRO A 6 3.926 -2.953 0.288 1.00 0.00 N ATOM 55 CA PRO A 6 3.267 -3.765 -0.783 1.00 0.00 C ATOM 56 C PRO A 6 2.176 -4.677 -0.233 1.00 0.00 C ATOM 57 O PRO A 6 1.310 -5.144 -0.974 1.00 0.00 O ATOM 58 CB PRO A 6 4.413 -4.577 -1.386 1.00 0.00 C ATOM 59 CG PRO A 6 5.433 -4.682 -0.304 1.00 0.00 C ATOM 60 CD PRO A 6 5.301 -3.418 0.546 1.00 0.00 C ATOM 0 HA PRO A 6 2.759 -3.136 -1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.072 -5.563 -1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.824 -4.084 -2.267 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.267 -5.574 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.436 -4.764 -0.724 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.458 -3.631 1.603 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.036 -2.666 0.259 1.00 0.00 H new ATOM 68 N ARG A 7 2.228 -4.929 1.066 1.00 0.00 N ATOM 69 CA ARG A 7 1.245 -5.790 1.708 1.00 0.00 C ATOM 70 C ARG A 7 -0.119 -5.111 1.751 1.00 0.00 C ATOM 71 O ARG A 7 -1.140 -5.766 1.965 1.00 0.00 O ATOM 72 CB ARG A 7 1.697 -6.126 3.131 1.00 0.00 C ATOM 73 CG ARG A 7 2.929 -7.031 3.072 1.00 0.00 C ATOM 74 CD ARG A 7 3.407 -7.335 4.494 1.00 0.00 C ATOM 75 NE ARG A 7 4.574 -8.208 4.457 1.00 0.00 N ATOM 76 CZ ARG A 7 5.170 -8.605 5.577 1.00 0.00 C ATOM 77 NH1 ARG A 7 4.715 -8.209 6.734 1.00 0.00 N ATOM 78 NH2 ARG A 7 6.212 -9.389 5.520 1.00 0.00 N ATOM 0 H ARG A 7 2.937 -4.552 1.695 1.00 0.00 H new ATOM 0 HA ARG A 7 1.160 -6.708 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.930 -5.211 3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.892 -6.623 3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.688 -7.958 2.552 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.724 -6.545 2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.655 -6.407 5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.606 -7.810 5.061 1.00 0.00 H new ATOM 0 HE ARG A 7 4.939 -8.519 3.557 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.902 -7.595 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.172 -8.514 7.593 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.569 -9.697 4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.669 -9.693 6.380 1.00 0.00 H new ATOM 92 N CYS A 8 -0.136 -3.796 1.557 1.00 0.00 N ATOM 93 CA CYS A 8 -1.389 -3.054 1.589 1.00 0.00 C ATOM 94 C CYS A 8 -2.464 -3.791 0.802 1.00 0.00 C ATOM 95 O CYS A 8 -2.178 -4.429 -0.211 1.00 0.00 O ATOM 96 CB CYS A 8 -1.177 -1.656 1.008 1.00 0.00 C ATOM 97 SG CYS A 8 -2.257 -0.469 1.848 1.00 0.00 S ATOM 0 H CYS A 8 0.693 -3.229 1.378 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.719 -2.965 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.135 -1.358 1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.389 -1.661 -0.061 1.00 0.00 H new ATOM 102 N ARG A 9 -3.701 -3.701 1.279 1.00 0.00 N ATOM 103 CA ARG A 9 -4.822 -4.367 0.623 1.00 0.00 C ATOM 104 C ARG A 9 -4.999 -3.853 -0.801 1.00 0.00 C ATOM 105 O ARG A 9 -5.318 -4.621 -1.707 1.00 0.00 O ATOM 106 CB ARG A 9 -6.107 -4.128 1.421 1.00 0.00 C ATOM 107 CG ARG A 9 -6.065 -4.926 2.727 1.00 0.00 C ATOM 108 CD ARG A 9 -6.646 -6.324 2.498 1.00 0.00 C ATOM 109 NE ARG A 9 -8.069 -6.231 2.191 1.00 0.00 N ATOM 110 CZ ARG A 9 -8.763 -7.299 1.813 1.00 0.00 C ATOM 111 NH1 ARG A 9 -8.174 -8.459 1.713 1.00 0.00 N ATOM 112 NH2 ARG A 9 -10.035 -7.187 1.541 1.00 0.00 N ATOM 0 H ARG A 9 -3.953 -3.175 2.116 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.611 -5.436 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.219 -3.066 1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.973 -4.426 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.038 -5.003 3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.633 -4.408 3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.121 -6.815 1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.497 -6.938 3.386 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.540 -5.329 2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.180 -8.546 1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.707 -9.279 1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.495 -6.280 1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.569 -8.006 1.251 1.00 0.00 H new ATOM 126 N TYR A 10 -4.792 -2.554 -0.989 1.00 0.00 N ATOM 127 CA TYR A 10 -4.936 -1.949 -2.308 1.00 0.00 C ATOM 128 C TYR A 10 -3.684 -1.165 -2.677 1.00 0.00 C ATOM 129 O TYR A 10 -2.970 -0.666 -1.806 1.00 0.00 O ATOM 130 CB TYR A 10 -6.146 -1.014 -2.313 1.00 0.00 C ATOM 131 CG TYR A 10 -5.896 0.140 -1.370 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.157 -0.006 -0.003 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.406 1.355 -1.864 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.928 1.063 0.872 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.178 2.424 -0.989 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.439 2.278 0.379 1.00 0.00 C ATOM 137 OH TYR A 10 -5.213 3.332 1.240 1.00 0.00 O ATOM 0 H TYR A 10 -4.526 -1.903 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.081 -2.742 -3.042 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.326 -0.641 -3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.040 -1.558 -2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.535 -0.943 0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.204 1.468 -2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.129 0.950 1.927 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.801 3.362 -1.369 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.873 4.100 0.735 1.00 0.00 H new ATOM 147 N ARG A 11 -3.419 -1.067 -3.977 1.00 0.00 N ATOM 148 CA ARG A 11 -2.246 -0.349 -4.455 1.00 0.00 C ATOM 149 C ARG A 11 -2.448 1.154 -4.325 1.00 0.00 C ATOM 150 O ARG A 11 -3.539 1.668 -4.572 1.00 0.00 O ATOM 151 CB ARG A 11 -1.973 -0.704 -5.918 1.00 0.00 C ATOM 152 CG ARG A 11 -1.556 -2.172 -6.019 1.00 0.00 C ATOM 153 CD ARG A 11 -1.243 -2.515 -7.477 1.00 0.00 C ATOM 154 NE ARG A 11 -0.836 -3.910 -7.591 1.00 0.00 N ATOM 155 CZ ARG A 11 -1.738 -4.884 -7.660 1.00 0.00 C ATOM 156 NH1 ARG A 11 -3.010 -4.599 -7.624 1.00 0.00 N ATOM 157 NH2 ARG A 11 -1.351 -6.127 -7.762 1.00 0.00 N ATOM 0 H ARG A 11 -3.998 -1.473 -4.712 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.392 -0.644 -3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.865 -0.526 -6.519 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.187 -0.064 -6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.681 -2.356 -5.395 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.354 -2.814 -5.647 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.121 -2.333 -8.097 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.450 -1.866 -7.849 1.00 0.00 H new ATOM 0 HE ARG A 11 0.157 -4.143 -7.618 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.313 -3.628 -7.543 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.702 -5.347 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.356 -6.351 -7.789 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.043 -6.874 -7.815 1.00 0.00 H new HETATM 171 N ABA A 12 -1.391 1.858 -3.939 1.00 0.00 N HETATM 172 CA ABA A 12 -1.465 3.304 -3.783 1.00 0.00 C HETATM 173 C ABA A 12 -0.878 4.001 -5.006 1.00 0.00 C HETATM 174 O ABA A 12 -0.717 5.221 -5.018 1.00 0.00 O HETATM 175 CB ABA A 12 -0.688 3.726 -2.537 1.00 0.00 C HETATM 176 CG ABA A 12 -1.602 4.120 -1.464 1.00 0.00 C HETATM 0 HG2 ABA A 12 -2.214 4.958 -1.797 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.025 4.557 -2.780 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -0.057 2.903 -2.200 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.511 3.592 -3.679 1.00 0.00 H new ATOM 182 N ARG A 13 -0.559 3.219 -6.033 1.00 0.00 N ATOM 183 CA ARG A 13 0.013 3.778 -7.252 1.00 0.00 C ATOM 184 C ARG A 13 -1.065 3.949 -8.318 1.00 0.00 C ATOM 185 O ARG A 13 -2.012 3.179 -8.306 1.00 0.00 O ATOM 186 CB ARG A 13 1.122 2.861 -7.780 1.00 0.00 C ATOM 187 CG ARG A 13 2.498 3.468 -7.515 1.00 0.00 C ATOM 188 CD ARG A 13 2.811 4.536 -8.564 1.00 0.00 C ATOM 189 NE ARG A 13 4.173 5.014 -8.388 1.00 0.00 N ATOM 190 CZ ARG A 13 4.452 6.031 -7.579 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.495 6.613 -6.909 1.00 0.00 N ATOM 192 NH2 ARG A 13 5.682 6.448 -7.454 1.00 0.00 N ATOM 193 OXT ARG A 13 -0.929 4.851 -9.128 1.00 0.00 O ATOM 0 H ARG A 13 -0.685 2.207 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 13 0.435 4.756 -7.019 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.052 1.884 -7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.990 2.701 -8.850 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.524 3.908 -6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.259 2.688 -7.540 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.687 4.123 -9.565 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.110 5.366 -8.472 1.00 0.00 H new ATOM 0 HE ARG A 13 4.931 4.559 -8.897 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.533 6.287 -7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.709 7.393 -6.288 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.430 5.993 -7.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.895 7.229 -6.833 1.00 0.00 H new TER 207 ARG A 13