USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (0 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 : X 7 SER OG : rot 180:sc= -0.161 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -40:sc= 0.576 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 0.515 -10.260 -0.137 1.00 0.00 N ATOM 43 CA ARG X 4 -0.761 -9.558 -0.064 1.00 0.00 C ATOM 44 C ARG X 4 -0.987 -9.001 1.338 1.00 0.00 C ATOM 45 O ARG X 4 -2.023 -9.248 1.955 1.00 0.00 O ATOM 46 CB ARG X 4 -1.902 -10.510 -0.427 1.00 0.00 C ATOM 47 CG ARG X 4 -1.946 -10.699 -1.945 1.00 0.00 C ATOM 48 CD ARG X 4 -3.083 -11.655 -2.308 1.00 0.00 C ATOM 49 NE ARG X 4 -4.358 -10.946 -2.308 1.00 0.00 N ATOM 50 CZ ARG X 4 -4.693 -10.135 -3.306 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.839 -9.511 -3.283 1.00 0.00 N ATOM 52 NH2 ARG X 4 -3.876 -9.962 -4.309 1.00 0.00 N ATOM 0 HA ARG X 4 -0.740 -8.730 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.758 -11.472 0.066 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.851 -10.109 -0.072 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.094 -9.738 -2.438 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -0.995 -11.096 -2.300 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -2.901 -12.091 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -3.117 -12.479 -1.595 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.003 -11.075 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -6.477 -9.646 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.096 -8.888 -4.049 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -2.980 -10.449 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.133 -9.339 -5.075 1.00 0.00 H new ATOM 66 N GLY X 5 -0.011 -8.249 1.834 1.00 0.00 N ATOM 67 CA GLY X 5 -0.114 -7.661 3.165 1.00 0.00 C ATOM 68 C GLY X 5 0.781 -6.433 3.289 1.00 0.00 C ATOM 69 O GLY X 5 0.310 -5.299 3.195 1.00 0.00 O ATOM 0 H GLY X 5 0.854 -8.033 1.339 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.149 -7.383 3.365 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.169 -8.399 3.916 1.00 0.00 H new ATOM 73 N PHE X 6 2.072 -6.665 3.499 1.00 0.00 N ATOM 74 CA PHE X 6 3.024 -5.569 3.634 1.00 0.00 C ATOM 75 C PHE X 6 2.797 -4.525 2.545 1.00 0.00 C ATOM 76 O PHE X 6 2.757 -3.326 2.820 1.00 0.00 O ATOM 77 CB PHE X 6 4.454 -6.103 3.541 1.00 0.00 C ATOM 78 CG PHE X 6 5.191 -5.795 4.823 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.228 -6.741 5.854 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.838 -4.563 4.979 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.912 -6.455 7.042 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.521 -4.277 6.167 1.00 0.00 C ATOM 83 CZ PHE X 6 6.558 -5.223 7.198 1.00 0.00 C ATOM 0 H PHE X 6 2.481 -7.596 3.579 1.00 0.00 H new ATOM 0 HA PHE X 6 2.874 -5.102 4.607 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.441 -7.179 3.366 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.969 -5.648 2.695 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.729 -7.691 5.733 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.810 -3.834 4.183 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.941 -7.185 7.838 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.019 -3.327 6.288 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.085 -5.002 8.114 1.00 0.00 H new ATOM 93 N SER X 7 2.647 -4.989 1.309 1.00 0.00 N ATOM 94 CA SER X 7 2.424 -4.086 0.187 1.00 0.00 C ATOM 95 C SER X 7 0.936 -3.795 0.022 1.00 0.00 C ATOM 96 O SER X 7 0.545 -2.937 -0.770 1.00 0.00 O ATOM 97 CB SER X 7 2.970 -4.706 -1.099 1.00 0.00 C ATOM 98 OG SER X 7 4.319 -4.294 -1.283 1.00 0.00 O ATOM 0 H SER X 7 2.676 -5.978 1.060 1.00 0.00 H new ATOM 0 HA SER X 7 2.946 -3.150 0.388 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.914 -5.793 -1.045 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.364 -4.398 -1.951 1.00 0.00 H new ATOM 0 HG SER X 7 4.673 -4.691 -2.106 1.00 0.00 H new ATOM 104 N CYS X 8 0.111 -4.515 0.774 1.00 0.00 N ATOM 105 CA CYS X 8 -1.334 -4.327 0.702 1.00 0.00 C ATOM 106 C CYS X 8 -1.759 -3.115 1.526 1.00 0.00 C ATOM 107 O CYS X 8 -2.651 -2.366 1.130 1.00 0.00 O ATOM 108 CB CYS X 8 -2.050 -5.575 1.221 1.00 0.00 C ATOM 109 SG CYS X 8 -3.642 -5.752 0.378 1.00 0.00 S ATOM 0 H CYS X 8 0.415 -5.229 1.436 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.607 -4.158 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.435 -6.458 1.049 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.203 -5.498 2.297 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.250 -6.814 0.817 1.00 0.00 H new ATOM 115 N LEU X 9 -1.115 -2.930 2.675 1.00 0.00 N ATOM 116 CA LEU X 9 -1.438 -1.806 3.546 1.00 0.00 C ATOM 117 C LEU X 9 -0.820 -0.517 3.011 1.00 0.00 C ATOM 118 O LEU X 9 -1.292 0.579 3.311 1.00 0.00 O ATOM 119 CB LEU X 9 -0.922 -2.075 4.961 1.00 0.00 C ATOM 120 CG LEU X 9 0.604 -2.171 4.941 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.203 -0.890 5.523 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.050 -3.369 5.782 1.00 0.00 C ATOM 0 H LEU X 9 -0.373 -3.538 3.022 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.522 -1.691 3.572 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.237 -1.276 5.632 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.350 -3.001 5.345 1.00 0.00 H new ATOM 0 HG LEU X 9 0.947 -2.299 3.914 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.291 -0.958 5.509 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.885 -0.036 4.926 1.00 0.00 H new ATOM 0 HD13 LEU X 9 0.861 -0.762 6.550 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.138 -3.438 5.768 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.707 -3.240 6.809 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.623 -4.283 5.369 1.00 0.00 H new ATOM 134 N LEU X 10 0.237 -0.657 2.216 1.00 0.00 N ATOM 135 CA LEU X 10 0.908 0.505 1.644 1.00 0.00 C ATOM 136 C LEU X 10 0.139 1.020 0.432 1.00 0.00 C ATOM 137 O LEU X 10 0.330 2.157 0.001 1.00 0.00 O ATOM 138 CB LEU X 10 2.334 0.133 1.224 1.00 0.00 C ATOM 139 CG LEU X 10 3.171 -0.210 2.463 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.542 -0.724 2.022 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.356 1.035 3.340 1.00 0.00 C ATOM 0 H LEU X 10 0.644 -1.555 1.955 1.00 0.00 H new ATOM 0 HA LEU X 10 0.946 1.289 2.400 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.311 -0.718 0.543 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.791 0.962 0.684 1.00 0.00 H new ATOM 0 HG LEU X 10 2.653 -0.977 3.039 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.139 -0.968 2.901 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.416 -1.617 1.409 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.050 0.046 1.441 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.952 0.778 4.216 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.867 1.810 2.769 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.381 1.403 3.660 1.00 0.00 H new ATOM 153 N LEU X 11 -0.732 0.177 -0.113 1.00 0.00 N ATOM 154 CA LEU X 11 -1.526 0.558 -1.275 1.00 0.00 C ATOM 155 C LEU X 11 -2.586 1.583 -0.886 1.00 0.00 C ATOM 156 O LEU X 11 -2.946 2.450 -1.681 1.00 0.00 O ATOM 157 CB LEU X 11 -2.202 -0.677 -1.874 1.00 0.00 C ATOM 158 CG LEU X 11 -3.052 -0.262 -3.076 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.792 -1.219 -4.240 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.533 -0.315 -2.694 1.00 0.00 C ATOM 0 H LEU X 11 -0.905 -0.768 0.229 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.862 1.003 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.450 -1.403 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.826 -1.162 -1.124 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.789 0.753 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.398 -0.923 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.737 -1.183 -4.512 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.056 -2.234 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.140 -0.019 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.796 -1.330 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.719 0.367 -1.864 1.00 0.00 H new ATOM 172 N LEU X 12 -3.082 1.476 0.343 1.00 0.00 N ATOM 173 CA LEU X 12 -4.101 2.400 0.827 1.00 0.00 C ATOM 174 C LEU X 12 -3.502 3.784 1.060 1.00 0.00 C ATOM 175 O LEU X 12 -4.081 4.796 0.665 1.00 0.00 O ATOM 176 CB LEU X 12 -4.703 1.876 2.132 1.00 0.00 C ATOM 177 CG LEU X 12 -5.673 0.734 1.825 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.521 -0.363 2.880 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.108 1.266 1.847 1.00 0.00 C ATOM 0 H LEU X 12 -2.798 0.765 1.017 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.883 2.478 0.072 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.912 1.527 2.795 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.224 2.679 2.653 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.451 0.324 0.840 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.212 -1.177 2.661 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.499 -0.742 2.867 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.743 0.047 3.865 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.801 0.453 1.628 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.329 1.676 2.832 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.218 2.048 1.096 1.00 0.00 H new ATOM 191 N THR X 13 -2.340 3.819 1.703 1.00 0.00 N ATOM 192 CA THR X 13 -1.671 5.084 1.982 1.00 0.00 C ATOM 193 C THR X 13 -1.318 5.801 0.683 1.00 0.00 C ATOM 194 O THR X 13 -1.100 7.013 0.671 1.00 0.00 O ATOM 195 CB THR X 13 -0.397 4.834 2.792 1.00 0.00 C ATOM 196 OG1 THR X 13 0.559 4.172 1.975 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.723 3.963 4.006 1.00 0.00 C ATOM 0 H THR X 13 -1.845 2.993 2.039 1.00 0.00 H new ATOM 0 HA THR X 13 -2.350 5.713 2.558 1.00 0.00 H new ATOM 0 HB THR X 13 0.010 5.786 3.131 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.108 3.498 1.424 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.186 3.786 4.581 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.456 4.471 4.632 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.131 3.010 3.671 1.00 0.00 H new ATOM 216 N GLU X 15 1.236 4.699 -1.150 1.00 0.00 N ATOM 217 CA GLU X 15 2.638 4.372 -1.383 1.00 0.00 C ATOM 218 C GLU X 15 2.796 3.563 -2.666 1.00 0.00 C ATOM 219 O GLU X 15 3.505 3.971 -3.585 1.00 0.00 O ATOM 220 CB GLU X 15 3.190 3.572 -0.201 1.00 0.00 C ATOM 221 CG GLU X 15 4.155 4.447 0.602 1.00 0.00 C ATOM 222 CD GLU X 15 5.419 4.708 -0.209 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.663 3.965 -1.146 1.00 0.00 O ATOM 224 OE2 GLU X 15 6.126 5.646 0.119 1.00 0.00 O ATOM 0 HA GLU X 15 3.196 5.303 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.373 3.234 0.436 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.704 2.680 -0.560 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.675 5.392 0.858 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.410 3.955 1.540 1.00 0.00 H new ATOM 231 N ILE X 16 2.132 2.412 -2.721 1.00 0.00 N ATOM 232 CA ILE X 16 2.209 1.554 -3.897 1.00 0.00 C ATOM 233 C ILE X 16 0.998 1.766 -4.797 1.00 0.00 C ATOM 234 O ILE X 16 0.135 0.895 -4.912 1.00 0.00 O ATOM 235 CB ILE X 16 2.282 0.089 -3.470 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.382 -0.078 -2.421 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.602 -0.784 -4.685 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.418 -1.530 -1.951 1.00 0.00 C ATOM 0 H ILE X 16 1.540 2.055 -1.971 1.00 0.00 H new ATOM 0 HA ILE X 16 3.109 1.814 -4.454 1.00 0.00 H new ATOM 0 HB ILE X 16 1.324 -0.215 -3.048 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.347 0.204 -2.842 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.197 0.585 -1.576 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.654 -1.829 -4.379 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.820 -0.664 -5.435 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.560 -0.482 -5.108 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.202 -1.651 -1.203 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.455 -1.795 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.623 -2.182 -2.800 1.00 0.00 H new