USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 5 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -1.44 K(o=-1.4,f=-0.042) USER MOD Single : A 1 HIS N :NH3+ 147:sc= -0.15 (180deg=-0.973) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.531 USER MOD Single : A 8 SER OG : rot 180:sc= -0.121 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 4.751 17.070 7.572 1.00 0.00 N ATOM 2 CA HIS A 1 4.534 18.329 6.802 1.00 0.00 C ATOM 3 C HIS A 1 3.601 18.108 5.605 1.00 0.00 C ATOM 4 O HIS A 1 3.814 18.679 4.536 1.00 0.00 O ATOM 5 CB HIS A 1 5.899 18.856 6.329 1.00 0.00 C ATOM 6 CG HIS A 1 6.638 17.926 5.406 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.892 18.209 4.905 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.296 16.719 4.891 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.286 17.219 4.123 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.337 16.304 4.100 1.00 0.00 N ATOM 0 H1 HIS A 1 5.714 17.065 7.966 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.060 17.013 8.347 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.631 16.252 6.941 1.00 0.00 H new ATOM 0 HA HIS A 1 4.052 19.061 7.450 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.751 19.810 5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.521 19.052 7.202 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.375 16.184 5.070 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.226 17.168 3.593 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.371 15.428 3.578 1.00 0.00 H new HETATM 21 C KCY A 2 0.571 18.089 4.560 1.00 0.00 C HETATM 22 N KCY A 2 2.568 17.279 5.804 1.00 0.00 N HETATM 23 O KCY A 2 -0.638 17.850 4.574 1.00 0.00 O HETATM 24 CA KCY A 2 1.577 16.954 4.766 1.00 0.00 C HETATM 25 CB KCY A 2 2.256 16.570 3.432 1.00 0.00 C HETATM 26 SD KCY A 2 2.967 17.129 0.782 1.00 0.00 S HETATM 27 CG KCY A 2 2.288 17.678 2.381 1.00 0.00 C ATOM 34 N GLU A 3 1.060 19.316 4.367 1.00 0.00 N ATOM 35 CA GLU A 3 0.181 20.462 4.156 1.00 0.00 C ATOM 36 C GLU A 3 -0.623 20.291 2.867 1.00 0.00 C ATOM 37 O GLU A 3 -0.088 20.440 1.766 1.00 0.00 O ATOM 38 CB GLU A 3 0.993 21.760 4.098 1.00 0.00 C ATOM 39 CG GLU A 3 1.808 22.030 5.354 1.00 0.00 C ATOM 40 CD GLU A 3 2.624 23.306 5.262 1.00 0.00 C ATOM 41 OE1 GLU A 3 2.020 24.392 5.130 1.00 0.00 O ATOM 42 OE2 GLU A 3 3.869 23.218 5.319 1.00 0.00 O ATOM 0 H GLU A 3 2.055 19.538 4.353 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.511 20.519 4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.666 21.719 3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.314 22.596 3.930 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.137 22.094 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.477 21.189 5.536 1.00 0.00 H new ATOM 49 N GLY A 4 -1.909 19.966 3.015 1.00 0.00 N ATOM 50 CA GLY A 4 -2.769 19.768 1.857 1.00 0.00 C ATOM 51 C GLY A 4 -2.913 18.304 1.461 1.00 0.00 C ATOM 52 O GLY A 4 -3.833 17.951 0.721 1.00 0.00 O ATOM 0 H GLY A 4 -2.369 19.837 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.756 20.179 2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.366 20.328 1.013 1.00 0.00 H new HETATM 56 N HCS A 5 -2.014 17.449 1.959 1.00 0.00 N HETATM 57 CA HCS A 5 -2.055 16.019 1.660 1.00 0.00 C HETATM 58 CB HCS A 5 -0.635 15.459 1.527 1.00 0.00 C HETATM 59 CG HCS A 5 0.163 16.057 0.379 1.00 0.00 C HETATM 60 SD HCS A 5 1.887 15.468 0.344 1.00 0.00 S HETATM 61 C HCS A 5 -2.816 15.268 2.750 1.00 0.00 C HETATM 62 O HCS A 5 -2.375 14.219 3.227 1.00 0.00 O HETATM 0 HG3 HCS A 5 -0.322 15.807 -0.565 1.00 0.00 H new HETATM 0 HG2 HCS A 5 0.156 17.144 0.463 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.575 15.881 0.712 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.098 15.635 2.459 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.693 14.379 1.391 1.00 0.00 H new HETATM 0 H HCS A 5 -1.117 17.926 2.049 1.00 0.00 H new ATOM 69 N PHE A 6 -3.962 15.819 3.143 1.00 0.00 N ATOM 70 CA PHE A 6 -4.796 15.220 4.178 1.00 0.00 C ATOM 71 C PHE A 6 -5.303 13.836 3.754 1.00 0.00 C ATOM 72 O PHE A 6 -5.495 12.955 4.595 1.00 0.00 O ATOM 73 CB PHE A 6 -5.964 16.155 4.514 1.00 0.00 C ATOM 74 CG PHE A 6 -6.933 16.379 3.380 1.00 0.00 C ATOM 75 CD1 PHE A 6 -7.800 15.375 2.977 1.00 0.00 C ATOM 76 CD2 PHE A 6 -6.970 17.596 2.716 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.685 15.580 1.936 1.00 0.00 C ATOM 78 CE2 PHE A 6 -7.854 17.806 1.674 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.712 16.797 1.284 1.00 0.00 C ATOM 0 H PHE A 6 -4.335 16.686 2.756 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.189 15.082 5.073 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.508 15.744 5.364 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.563 17.119 4.828 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.783 14.421 3.483 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.301 18.389 3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.355 14.789 1.632 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.873 18.759 1.165 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.403 16.959 0.470 1.00 0.00 H new ATOM 89 N THR A 7 -5.511 13.656 2.446 1.00 0.00 N ATOM 90 CA THR A 7 -5.988 12.386 1.898 1.00 0.00 C ATOM 91 C THR A 7 -5.046 11.230 2.255 1.00 0.00 C ATOM 92 O THR A 7 -5.494 10.099 2.439 1.00 0.00 O ATOM 93 CB THR A 7 -6.137 12.461 0.363 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.032 13.524 0.009 1.00 0.00 O ATOM 95 CG2 THR A 7 -6.661 11.149 -0.204 1.00 0.00 C ATOM 0 H THR A 7 -5.355 14.380 1.745 1.00 0.00 H new ATOM 0 HA THR A 7 -6.964 12.198 2.345 1.00 0.00 H new ATOM 0 HB THR A 7 -5.151 12.652 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.429 13.902 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.755 11.232 -1.287 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.967 10.345 0.039 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.637 10.929 0.229 1.00 0.00 H new ATOM 103 N SER A 8 -3.743 11.530 2.347 1.00 0.00 N ATOM 104 CA SER A 8 -2.713 10.532 2.677 1.00 0.00 C ATOM 105 C SER A 8 -3.150 9.572 3.793 1.00 0.00 C ATOM 106 O SER A 8 -2.724 8.416 3.818 1.00 0.00 O ATOM 107 CB SER A 8 -1.414 11.234 3.085 1.00 0.00 C ATOM 108 OG SER A 8 -0.895 12.014 2.022 1.00 0.00 O ATOM 0 H SER A 8 -3.373 12.468 2.195 1.00 0.00 H new ATOM 0 HA SER A 8 -2.554 9.935 1.779 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.598 11.871 3.950 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.676 10.491 3.388 1.00 0.00 H new ATOM 0 HG SER A 8 -0.067 12.452 2.311 1.00 0.00 H new ATOM 114 N ASP A 9 -3.992 10.060 4.712 1.00 0.00 N ATOM 115 CA ASP A 9 -4.491 9.255 5.835 1.00 0.00 C ATOM 116 C ASP A 9 -5.025 7.884 5.380 1.00 0.00 C ATOM 117 O ASP A 9 -5.069 6.942 6.173 1.00 0.00 O ATOM 118 CB ASP A 9 -5.598 10.023 6.574 1.00 0.00 C ATOM 119 CG ASP A 9 -5.977 9.410 7.918 1.00 0.00 C ATOM 120 OD1 ASP A 9 -5.260 8.504 8.398 1.00 0.00 O ATOM 121 OD2 ASP A 9 -6.986 9.857 8.503 1.00 0.00 O ATOM 0 H ASP A 9 -4.345 11.017 4.699 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.650 9.073 6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.271 11.051 6.733 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.484 10.064 5.941 1.00 0.00 H new ATOM 126 N PHE A 10 -5.439 7.776 4.110 1.00 0.00 N ATOM 127 CA PHE A 10 -5.979 6.521 3.575 1.00 0.00 C ATOM 128 C PHE A 10 -5.038 5.335 3.828 1.00 0.00 C ATOM 129 O PHE A 10 -5.499 4.206 4.006 1.00 0.00 O ATOM 130 CB PHE A 10 -6.285 6.653 2.070 1.00 0.00 C ATOM 131 CG PHE A 10 -5.077 6.858 1.187 1.00 0.00 C ATOM 132 CD1 PHE A 10 -4.146 5.846 1.007 1.00 0.00 C ATOM 133 CD2 PHE A 10 -4.883 8.060 0.524 1.00 0.00 C ATOM 134 CE1 PHE A 10 -3.046 6.031 0.192 1.00 0.00 C ATOM 135 CE2 PHE A 10 -3.785 8.250 -0.293 1.00 0.00 C ATOM 136 CZ PHE A 10 -2.866 7.235 -0.459 1.00 0.00 C ATOM 0 H PHE A 10 -5.410 8.541 3.436 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.909 6.321 4.106 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.808 5.755 1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.968 7.490 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.283 4.901 1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.600 8.858 0.648 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.328 5.235 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.646 9.193 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.007 7.382 -1.097 1.00 0.00 H new HETATM 146 C PH8 A 11 -2.932 3.883 5.447 1.00 0.00 C HETATM 147 N PH8 A 11 -3.725 5.592 3.844 1.00 0.00 N HETATM 148 O PH8 A 11 -2.909 2.658 5.568 1.00 0.00 O HETATM 149 CA PH8 A 11 -2.736 4.536 4.078 1.00 0.00 C HETATM 150 CB PH8 A 11 -1.311 5.089 3.969 1.00 0.00 C HETATM 151 CG PH8 A 11 0.971 6.972 3.563 1.00 0.00 C HETATM 152 CI PH8 A 11 -0.983 5.662 2.599 1.00 0.00 C HETATM 153 CJ PH8 A 11 0.485 6.050 2.480 1.00 0.00 C HETATM 154 CZ PH8 A 11 1.876 8.679 5.562 1.00 0.00 C HETATM 155 CD1 PH8 A 11 1.771 6.496 4.590 1.00 0.00 C HETATM 156 CD2 PH8 A 11 0.631 8.315 3.552 1.00 0.00 C HETATM 157 CE1 PH8 A 11 2.223 7.342 5.585 1.00 0.00 C HETATM 158 CE2 PH8 A 11 1.080 9.166 4.545 1.00 0.00 C HETATM 172 N NH2 A 12 -3.122 4.698 6.480 1.00 0.00 N TER 175 NH2 A 12