USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 76 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 HIS :FLIP no HD1:sc= 0.0379 F(o=-0.63,f=0.038) USER MOD Single : A 1 HIS N :NH3+ -176:sc= 0.0443 (180deg=0.027) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.889 -7.189 2.392 1.00 0.00 N ATOM 2 CA HIS A 1 8.554 -6.844 2.958 1.00 0.00 C ATOM 3 C HIS A 1 7.650 -8.074 3.021 1.00 0.00 C ATOM 4 O HIS A 1 7.555 -8.830 2.055 1.00 0.00 O ATOM 5 CB HIS A 1 7.909 -5.760 2.083 1.00 0.00 C ATOM 6 CG HIS A 1 8.652 -4.456 2.079 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.759 -4.058 2.756 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 8.269 -3.376 1.312 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 10.017 -2.761 2.388 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 9.105 -2.374 1.515 1.00 0.00 N flip ATOM 0 H1 HIS A 1 10.506 -6.352 2.423 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.316 -7.955 2.951 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.778 -7.501 1.406 1.00 0.00 H new ATOM 0 HA HIS A 1 8.684 -6.474 3.975 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.837 -6.129 1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.891 -5.585 2.431 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.417 -3.353 0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.833 -2.155 2.753 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.055 -1.456 1.072 1.00 0.00 H new ATOM 21 N ALA A 2 6.986 -8.267 4.162 1.00 0.00 N ATOM 22 CA ALA A 2 6.087 -9.406 4.347 1.00 0.00 C ATOM 23 C ALA A 2 4.852 -9.288 3.453 1.00 0.00 C ATOM 24 O ALA A 2 4.480 -10.238 2.763 1.00 0.00 O ATOM 25 CB ALA A 2 5.673 -9.522 5.807 1.00 0.00 C ATOM 0 H ALA A 2 7.054 -7.649 4.971 1.00 0.00 H new ATOM 0 HA ALA A 2 6.626 -10.309 4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.004 -10.374 5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.559 -9.664 6.426 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.159 -8.611 6.113 1.00 0.00 H new ATOM 31 N GLU A 3 4.224 -8.113 3.473 1.00 0.00 N ATOM 32 CA GLU A 3 3.031 -7.856 2.668 1.00 0.00 C ATOM 33 C GLU A 3 3.404 -7.487 1.232 1.00 0.00 C ATOM 34 O GLU A 3 2.752 -7.923 0.281 1.00 0.00 O ATOM 35 CB GLU A 3 2.203 -6.738 3.307 1.00 0.00 C ATOM 36 CG GLU A 3 0.916 -6.415 2.563 1.00 0.00 C ATOM 37 CD GLU A 3 0.132 -5.289 3.211 1.00 0.00 C ATOM 38 OE1 GLU A 3 0.663 -4.160 3.288 1.00 0.00 O ATOM 39 OE2 GLU A 3 -1.013 -5.536 3.642 1.00 0.00 O ATOM 0 H GLU A 3 4.524 -7.321 4.041 1.00 0.00 H new ATOM 0 HA GLU A 3 2.436 -8.769 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.957 -7.022 4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.813 -5.836 3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.154 -6.142 1.535 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.293 -7.308 2.519 1.00 0.00 H new ATOM 46 N GLY A 4 4.452 -6.673 1.085 1.00 0.00 N ATOM 47 CA GLY A 4 4.897 -6.246 -0.232 1.00 0.00 C ATOM 48 C GLY A 4 5.298 -7.401 -1.135 1.00 0.00 C ATOM 49 O GLY A 4 4.951 -7.410 -2.317 1.00 0.00 O ATOM 0 H GLY A 4 5.001 -6.301 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.099 -5.679 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.745 -5.570 -0.120 1.00 0.00 H new ATOM 53 N THR A 5 6.029 -8.375 -0.586 1.00 0.00 N ATOM 54 CA THR A 5 6.470 -9.531 -1.368 1.00 0.00 C ATOM 55 C THR A 5 5.275 -10.302 -1.934 1.00 0.00 C ATOM 56 O THR A 5 5.333 -10.804 -3.057 1.00 0.00 O ATOM 57 CB THR A 5 7.358 -10.490 -0.541 1.00 0.00 C ATOM 58 OG1 THR A 5 7.915 -11.501 -1.394 1.00 0.00 O ATOM 59 CG2 THR A 5 6.566 -11.151 0.582 1.00 0.00 C ATOM 0 H THR A 5 6.326 -8.386 0.390 1.00 0.00 H new ATOM 0 HA THR A 5 7.068 -9.138 -2.191 1.00 0.00 H new ATOM 0 HB THR A 5 8.160 -9.902 -0.095 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.477 -12.103 -0.863 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.219 -11.819 1.144 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.171 -10.384 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.741 -11.723 0.157 1.00 0.00 H new ATOM 67 N PHE A 6 4.190 -10.383 -1.153 1.00 0.00 N ATOM 68 CA PHE A 6 2.980 -11.081 -1.583 1.00 0.00 C ATOM 69 C PHE A 6 2.475 -10.506 -2.906 1.00 0.00 C ATOM 70 O PHE A 6 2.065 -11.247 -3.801 1.00 0.00 O ATOM 71 CB PHE A 6 1.890 -10.975 -0.511 1.00 0.00 C ATOM 72 CG PHE A 6 0.684 -11.828 -0.791 1.00 0.00 C ATOM 73 CD1 PHE A 6 0.821 -13.191 -1.000 1.00 0.00 C ATOM 74 CD2 PHE A 6 -0.583 -11.269 -0.847 1.00 0.00 C ATOM 75 CE1 PHE A 6 -0.283 -13.981 -1.259 1.00 0.00 C ATOM 76 CE2 PHE A 6 -1.691 -12.055 -1.106 1.00 0.00 C ATOM 77 CZ PHE A 6 -1.540 -13.413 -1.312 1.00 0.00 C ATOM 0 H PHE A 6 4.129 -9.973 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 6 3.224 -12.133 -1.729 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.311 -11.261 0.453 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.577 -9.935 -0.425 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.802 -13.641 -0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.706 -10.208 -0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.162 -15.042 -1.420 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.673 -11.608 -1.147 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.404 -14.029 -1.514 1.00 0.00 H new ATOM 87 N THR A 7 2.526 -9.179 -3.024 1.00 0.00 N ATOM 88 CA THR A 7 2.095 -8.494 -4.238 1.00 0.00 C ATOM 89 C THR A 7 3.042 -8.795 -5.403 1.00 0.00 C ATOM 90 O THR A 7 2.604 -8.958 -6.544 1.00 0.00 O ATOM 91 CB THR A 7 2.027 -6.968 -4.024 1.00 0.00 C ATOM 92 OG1 THR A 7 1.150 -6.665 -2.931 1.00 0.00 O ATOM 93 CG2 THR A 7 1.535 -6.261 -5.280 1.00 0.00 C ATOM 0 H THR A 7 2.863 -8.557 -2.289 1.00 0.00 H new ATOM 0 HA THR A 7 1.098 -8.864 -4.479 1.00 0.00 H new ATOM 0 HB THR A 7 3.033 -6.614 -3.797 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.113 -5.694 -2.800 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.497 -5.186 -5.101 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.217 -6.468 -6.105 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.539 -6.622 -5.534 1.00 0.00 H new ATOM 101 N SER A 8 4.343 -8.856 -5.104 1.00 0.00 N ATOM 102 CA SER A 8 5.364 -9.125 -6.119 1.00 0.00 C ATOM 103 C SER A 8 5.137 -10.474 -6.805 1.00 0.00 C ATOM 104 O SER A 8 5.098 -10.548 -8.035 1.00 0.00 O ATOM 105 CB SER A 8 6.760 -9.087 -5.488 1.00 0.00 C ATOM 106 OG SER A 8 7.772 -9.271 -6.464 1.00 0.00 O ATOM 0 H SER A 8 4.714 -8.722 -4.163 1.00 0.00 H new ATOM 0 HA SER A 8 5.288 -8.347 -6.878 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.908 -8.132 -4.984 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.839 -9.864 -4.728 1.00 0.00 H new ATOM 0 HG SER A 8 8.652 -9.241 -6.033 1.00 0.00 H new ATOM 112 N ASP A 9 4.984 -11.539 -6.012 1.00 0.00 N ATOM 113 CA ASP A 9 4.758 -12.875 -6.565 1.00 0.00 C ATOM 114 C ASP A 9 3.422 -12.943 -7.311 1.00 0.00 C ATOM 115 O ASP A 9 3.299 -13.660 -8.306 1.00 0.00 O ATOM 116 CB ASP A 9 4.834 -13.954 -5.470 1.00 0.00 C ATOM 117 CG ASP A 9 3.809 -13.779 -4.361 1.00 0.00 C ATOM 118 OD1 ASP A 9 2.600 -13.944 -4.629 1.00 0.00 O ATOM 119 OD2 ASP A 9 4.219 -13.484 -3.220 1.00 0.00 O ATOM 0 H ASP A 9 5.012 -11.502 -4.993 1.00 0.00 H new ATOM 0 HA ASP A 9 5.554 -13.074 -7.282 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.695 -14.933 -5.928 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.833 -13.945 -5.033 1.00 0.00 H new ATOM 124 N PHE A 10 2.429 -12.184 -6.828 1.00 0.00 N ATOM 125 CA PHE A 10 1.105 -12.147 -7.453 1.00 0.00 C ATOM 126 C PHE A 10 1.201 -11.730 -8.922 1.00 0.00 C ATOM 127 O PHE A 10 0.546 -12.318 -9.785 1.00 0.00 O ATOM 128 CB PHE A 10 0.181 -11.183 -6.694 1.00 0.00 C ATOM 129 CG PHE A 10 -1.167 -10.997 -7.339 1.00 0.00 C ATOM 130 CD1 PHE A 10 -1.902 -12.089 -7.779 1.00 0.00 C ATOM 131 CD2 PHE A 10 -1.693 -9.727 -7.513 1.00 0.00 C ATOM 132 CE1 PHE A 10 -3.136 -11.915 -8.377 1.00 0.00 C ATOM 133 CE2 PHE A 10 -2.926 -9.548 -8.109 1.00 0.00 C ATOM 134 CZ PHE A 10 -3.648 -10.642 -8.542 1.00 0.00 C ATOM 0 H PHE A 10 2.520 -11.588 -6.005 1.00 0.00 H new ATOM 0 HA PHE A 10 0.686 -13.152 -7.408 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.039 -11.554 -5.679 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.671 -10.213 -6.613 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.505 -13.086 -7.653 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.132 -8.867 -7.179 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.699 -12.772 -8.715 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.325 -8.553 -8.236 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.612 -10.503 -9.009 1.00 0.00 H new ATOM 144 N PHE A 11 2.023 -10.715 -9.197 1.00 0.00 N ATOM 145 CA PHE A 11 2.211 -10.221 -10.562 1.00 0.00 C ATOM 146 C PHE A 11 3.030 -11.206 -11.395 1.00 0.00 C ATOM 147 O PHE A 11 2.634 -11.576 -12.500 1.00 0.00 O ATOM 148 CB PHE A 11 2.892 -8.846 -10.552 1.00 0.00 C ATOM 149 CG PHE A 11 1.975 -7.704 -10.190 1.00 0.00 C ATOM 150 CD1 PHE A 11 0.867 -7.903 -9.376 1.00 0.00 C ATOM 151 CD2 PHE A 11 2.225 -6.426 -10.670 1.00 0.00 C ATOM 152 CE1 PHE A 11 0.030 -6.852 -9.051 1.00 0.00 C ATOM 153 CE2 PHE A 11 1.390 -5.372 -10.346 1.00 0.00 C ATOM 154 CZ PHE A 11 0.292 -5.586 -9.535 1.00 0.00 C ATOM 0 H PHE A 11 2.569 -10.219 -8.492 1.00 0.00 H new ATOM 0 HA PHE A 11 1.226 -10.121 -11.018 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.722 -8.869 -9.845 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.318 -8.657 -11.537 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.657 -8.891 -8.993 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.082 -6.252 -11.304 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.829 -7.021 -8.418 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.596 -4.383 -10.727 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.360 -4.764 -9.280 1.00 0.00 H new HETATM 164 N NH2 A 12 4.174 -11.634 -10.867 1.00 0.00 N TER 167 NH2 A 12