USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 Single : A 1 SER N :NH3+ -174:sc= 0 (180deg=-0.0753) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot -64:sc= 0.767 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 163:sc= -0.101 (180deg=-0.545) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.273 3.012 -6.110 1.00 0.00 N ATOM 2 CA SER A 1 1.305 2.802 -5.041 1.00 0.00 C ATOM 3 C SER A 1 0.602 2.378 -3.718 1.00 0.00 C ATOM 4 O SER A 1 1.154 1.591 -2.961 1.00 0.00 O ATOM 5 CB SER A 1 2.114 4.100 -4.880 1.00 0.00 C ATOM 6 OG SER A 1 3.309 3.912 -4.143 1.00 0.00 O ATOM 0 H1 SER A 1 0.746 3.195 -7.018 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.319 2.161 -6.194 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.325 3.826 -5.860 1.00 0.00 H new ATOM 0 HA SER A 1 1.994 2.002 -5.313 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.359 4.495 -5.866 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.498 4.848 -4.381 1.00 0.00 H new ATOM 0 HG SER A 1 3.786 4.765 -4.071 1.00 0.00 H new ATOM 14 N THR A 2 -0.584 2.867 -3.448 1.00 0.00 N ATOM 15 CA THR A 2 -1.336 2.516 -2.241 1.00 0.00 C ATOM 16 C THR A 2 -2.089 1.207 -2.451 1.00 0.00 C ATOM 17 O THR A 2 -2.934 1.139 -3.301 1.00 0.00 O ATOM 18 CB THR A 2 -2.359 3.657 -1.907 1.00 0.00 C ATOM 19 OG1 THR A 2 -1.614 4.874 -1.672 1.00 0.00 O ATOM 20 CG2 THR A 2 -3.192 3.331 -0.683 1.00 0.00 C ATOM 0 H THR A 2 -1.069 3.526 -4.057 1.00 0.00 H new ATOM 0 HA THR A 2 -0.637 2.396 -1.413 1.00 0.00 H new ATOM 0 HB THR A 2 -3.045 3.769 -2.747 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.051 4.765 -0.877 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.887 4.148 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.752 2.412 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.537 3.198 0.178 1.00 0.00 H new ATOM 28 N CYS A 3 -1.758 0.184 -1.658 1.00 0.00 N ATOM 29 CA CYS A 3 -2.505 -1.082 -1.714 1.00 0.00 C ATOM 30 C CYS A 3 -2.763 -1.684 -0.350 1.00 0.00 C ATOM 31 O CYS A 3 -3.860 -2.083 -0.082 1.00 0.00 O ATOM 32 CB CYS A 3 -1.759 -2.124 -2.541 1.00 0.00 C ATOM 33 SG CYS A 3 -1.116 -1.541 -4.147 1.00 0.00 S ATOM 0 H CYS A 3 -0.994 0.202 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.460 -0.827 -2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.924 -2.501 -1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.428 -2.966 -2.721 1.00 0.00 H new ATOM 38 N CYS A 4 -1.774 -1.746 0.507 1.00 0.00 N ATOM 39 CA CYS A 4 -1.935 -2.450 1.786 1.00 0.00 C ATOM 40 C CYS A 4 -1.767 -1.488 2.987 1.00 0.00 C ATOM 41 O CYS A 4 -2.627 -1.326 3.790 1.00 0.00 O ATOM 42 CB CYS A 4 -0.840 -3.539 1.911 1.00 0.00 C ATOM 43 SG CYS A 4 -1.533 -5.233 1.907 1.00 0.00 S ATOM 0 H CYS A 4 -0.855 -1.328 0.359 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.936 -2.881 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.134 -3.437 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.279 -3.382 2.832 1.00 0.00 H new ATOM 48 N GLY A 5 -0.602 -0.880 3.106 1.00 0.00 N ATOM 49 CA GLY A 5 -0.218 -0.107 4.300 1.00 0.00 C ATOM 50 C GLY A 5 -0.208 1.370 4.013 1.00 0.00 C ATOM 51 O GLY A 5 0.634 2.094 4.537 1.00 0.00 O ATOM 0 H GLY A 5 0.116 -0.901 2.382 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.914 -0.317 5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.770 -0.421 4.637 1.00 0.00 H new ATOM 55 N TYR A 6 -1.161 1.765 3.161 1.00 0.00 N ATOM 56 CA TYR A 6 -1.349 3.120 2.668 1.00 0.00 C ATOM 57 C TYR A 6 -0.158 3.661 1.844 1.00 0.00 C ATOM 58 O TYR A 6 -0.269 3.905 0.646 1.00 0.00 O ATOM 59 CB TYR A 6 -1.723 4.085 3.803 1.00 0.00 C ATOM 60 CG TYR A 6 -2.488 5.308 3.281 1.00 0.00 C ATOM 61 CD1 TYR A 6 -3.843 5.211 2.861 1.00 0.00 C ATOM 62 CD2 TYR A 6 -1.870 6.570 3.184 1.00 0.00 C ATOM 63 CE1 TYR A 6 -4.559 6.354 2.377 1.00 0.00 C ATOM 64 CE2 TYR A 6 -2.588 7.707 2.706 1.00 0.00 C ATOM 65 CZ TYR A 6 -3.900 7.586 2.304 1.00 0.00 C ATOM 66 OH TYR A 6 -4.556 8.702 1.823 1.00 0.00 O ATOM 0 H TYR A 6 -1.849 1.114 2.784 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.186 3.061 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.333 3.562 4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.818 4.413 4.314 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.343 4.255 2.908 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.836 6.679 3.476 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.592 6.266 2.073 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.099 8.669 2.659 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.950 9.472 1.843 1.00 0.00 H new ATOM 76 N ARG A 7 1.000 3.824 2.462 1.00 0.00 N ATOM 77 CA ARG A 7 2.184 4.365 1.792 1.00 0.00 C ATOM 78 C ARG A 7 3.003 3.263 1.084 1.00 0.00 C ATOM 79 O ARG A 7 4.134 3.473 0.683 1.00 0.00 O ATOM 80 CB ARG A 7 3.093 5.139 2.833 1.00 0.00 C ATOM 81 CG ARG A 7 3.219 4.543 4.240 1.00 0.00 C ATOM 82 CD ARG A 7 3.813 3.160 4.287 1.00 0.00 C ATOM 83 NE ARG A 7 3.934 2.664 5.680 1.00 0.00 N ATOM 84 CZ ARG A 7 4.002 1.386 6.034 1.00 0.00 C ATOM 85 NH1 ARG A 7 4.043 1.091 7.305 1.00 0.00 N ATOM 86 NH2 ARG A 7 4.006 0.421 5.154 1.00 0.00 N ATOM 0 H ARG A 7 1.152 3.587 3.442 1.00 0.00 H new ATOM 0 HA ARG A 7 1.839 5.059 1.025 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.095 5.220 2.411 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.705 6.153 2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.833 5.208 4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.230 4.515 4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.191 2.476 3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.796 3.170 3.817 1.00 0.00 H new ATOM 0 HE ARG A 7 3.968 3.360 6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.023 1.835 8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.095 0.116 7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.956 0.638 4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.059 -0.550 5.462 1.00 0.00 H new ATOM 100 N MET A 8 2.404 2.077 0.908 1.00 0.00 N ATOM 101 CA MET A 8 3.104 0.922 0.340 1.00 0.00 C ATOM 102 C MET A 8 2.117 -0.052 -0.318 1.00 0.00 C ATOM 103 O MET A 8 0.909 -0.147 0.103 1.00 0.00 O ATOM 104 CB MET A 8 3.820 0.189 1.480 1.00 0.00 C ATOM 105 CG MET A 8 4.806 -0.885 1.034 1.00 0.00 C ATOM 106 SD MET A 8 6.099 -0.239 -0.036 1.00 0.00 S ATOM 107 CE MET A 8 6.928 0.877 1.143 1.00 0.00 C ATOM 0 H MET A 8 1.431 1.894 1.153 1.00 0.00 H new ATOM 0 HA MET A 8 3.807 1.271 -0.416 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.353 0.922 2.085 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.070 -0.271 2.124 1.00 0.00 H new ATOM 0 HG2 MET A 8 5.262 -1.342 1.913 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.266 -1.673 0.509 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.918 1.135 0.766 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.337 1.785 1.261 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.026 0.379 2.108 1.00 0.00 H new ATOM 117 N CYS A 9 2.599 -0.786 -1.318 1.00 0.00 N ATOM 118 CA CYS A 9 1.767 -1.796 -1.966 1.00 0.00 C ATOM 119 C CYS A 9 2.129 -3.216 -1.610 1.00 0.00 C ATOM 120 O CYS A 9 1.299 -4.005 -1.162 1.00 0.00 O ATOM 121 CB CYS A 9 1.836 -1.638 -3.491 1.00 0.00 C ATOM 122 SG CYS A 9 0.596 -2.625 -4.371 1.00 0.00 S ATOM 0 H CYS A 9 3.544 -0.703 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 9 0.757 -1.622 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.702 -0.587 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.830 -1.926 -3.835 1.00 0.00 H new ATOM 127 N VAL A 10 3.404 -3.529 -1.807 1.00 0.00 N ATOM 128 CA VAL A 10 3.937 -4.878 -1.548 1.00 0.00 C ATOM 129 C VAL A 10 5.356 -4.655 -1.011 1.00 0.00 C ATOM 130 O VAL A 10 5.893 -3.590 -1.241 1.00 0.00 O ATOM 131 CB VAL A 10 3.955 -5.784 -2.867 1.00 0.00 C ATOM 132 CG1 VAL A 10 2.487 -6.155 -3.282 1.00 0.00 C ATOM 133 CG2 VAL A 10 4.652 -5.079 -4.021 1.00 0.00 C ATOM 0 H VAL A 10 4.100 -2.866 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 10 3.310 -5.418 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 10 4.514 -6.692 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.508 -6.772 -4.181 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.009 -6.708 -2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.924 -5.243 -3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.645 -5.724 -4.899 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.129 -4.150 -4.249 1.00 0.00 H new ATOM 0 HG23 VAL A 10 5.682 -4.857 -3.743 1.00 0.00 H new ATOM 143 N PRO A 11 5.964 -5.666 -0.310 1.00 0.00 N ATOM 144 CA PRO A 11 5.332 -6.934 0.085 1.00 0.00 C ATOM 145 C PRO A 11 4.354 -6.724 1.223 1.00 0.00 C ATOM 146 O PRO A 11 4.512 -5.791 2.022 1.00 0.00 O ATOM 147 CB PRO A 11 6.531 -7.788 0.505 1.00 0.00 C ATOM 148 CG PRO A 11 7.572 -6.806 0.935 1.00 0.00 C ATOM 149 CD PRO A 11 7.383 -5.565 0.137 1.00 0.00 C ATOM 0 HA PRO A 11 4.740 -7.396 -0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.268 -8.466 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.886 -8.404 -0.321 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.480 -6.593 2.000 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.570 -7.214 0.777 1.00 0.00 H new ATOM 0 HD2 PRO A 11 7.555 -4.670 0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.070 -5.520 -0.708 1.00 0.00 H new ATOM 157 N CYS A 12 3.330 -7.586 1.259 1.00 0.00 N ATOM 158 CA CYS A 12 2.315 -7.483 2.287 1.00 0.00 C ATOM 159 C CYS A 12 1.960 -8.847 2.845 1.00 0.00 C ATOM 160 O CYS A 12 2.294 -9.174 3.967 1.00 0.00 O ATOM 161 CB CYS A 12 1.085 -6.762 1.696 1.00 0.00 C ATOM 162 SG CYS A 12 -0.182 -6.326 2.940 1.00 0.00 S ATOM 0 H CYS A 12 3.193 -8.348 0.594 1.00 0.00 H new ATOM 0 HA CYS A 12 2.697 -6.900 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.415 -5.853 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.632 -7.400 0.937 1.00 0.00 H new HETATM 167 N NH2 A 13 1.320 -9.673 2.065 1.00 0.00 N TER 170 NH2 A 13