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 11:sc= -0.464! USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ARG X 4 -0.269 -9.836 -0.003 1.00 0.00 N ATOM 43 CA ARG X 4 -1.549 -9.392 0.542 1.00 0.00 C ATOM 44 C ARG X 4 -1.357 -8.774 1.923 1.00 0.00 C ATOM 45 O ARG X 4 -2.213 -8.905 2.798 1.00 0.00 O ATOM 46 CB ARG X 4 -2.511 -10.578 0.644 1.00 0.00 C ATOM 47 CG ARG X 4 -2.300 -11.510 -0.552 1.00 0.00 C ATOM 48 CD ARG X 4 -3.453 -12.513 -0.627 1.00 0.00 C ATOM 49 NE ARG X 4 -4.694 -11.831 -0.976 1.00 0.00 N ATOM 50 CZ ARG X 4 -5.875 -12.397 -0.749 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.972 -11.766 -1.069 1.00 0.00 N ATOM 52 NH2 ARG X 4 -5.937 -13.582 -0.205 1.00 0.00 N ATOM 0 HA ARG X 4 -1.967 -8.640 -0.127 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -2.341 -11.119 1.575 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -3.542 -10.223 0.665 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.248 -10.930 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -1.351 -12.037 -0.453 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -3.230 -13.279 -1.369 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -3.566 -13.020 0.331 1.00 0.00 H new ATOM 0 HE ARG X 4 -4.655 -10.905 -1.401 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -6.922 -10.840 -1.493 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.879 -12.199 -0.895 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -5.079 -14.074 0.046 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -6.843 -14.016 -0.031 1.00 0.00 H new ATOM 66 N GLY X 5 -0.227 -8.100 2.112 1.00 0.00 N ATOM 67 CA GLY X 5 0.068 -7.465 3.391 1.00 0.00 C ATOM 68 C GLY X 5 1.006 -6.277 3.205 1.00 0.00 C ATOM 69 O GLY X 5 0.571 -5.126 3.202 1.00 0.00 O ATOM 0 H GLY X 5 0.495 -7.980 1.401 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.859 -7.132 3.859 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.523 -8.190 4.065 1.00 0.00 H new ATOM 73 N PHE X 6 2.294 -6.566 3.051 1.00 0.00 N ATOM 74 CA PHE X 6 3.285 -5.513 2.865 1.00 0.00 C ATOM 75 C PHE X 6 2.811 -4.513 1.815 1.00 0.00 C ATOM 76 O PHE X 6 2.952 -3.302 1.989 1.00 0.00 O ATOM 77 CB PHE X 6 4.619 -6.120 2.427 1.00 0.00 C ATOM 78 CG PHE X 6 5.650 -5.901 3.509 1.00 0.00 C ATOM 79 CD1 PHE X 6 6.294 -4.664 3.620 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.959 -6.935 4.399 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.249 -4.460 4.623 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.915 -6.732 5.402 1.00 0.00 C ATOM 83 CZ PHE X 6 7.560 -5.493 5.514 1.00 0.00 C ATOM 0 H PHE X 6 2.674 -7.513 3.051 1.00 0.00 H new ATOM 0 HA PHE X 6 3.418 -4.994 3.814 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.500 -7.186 2.234 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.951 -5.662 1.495 1.00 0.00 H new ATOM 0 HD1 PHE X 6 6.054 -3.867 2.932 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.461 -7.889 4.313 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.746 -3.505 4.709 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.155 -7.530 6.089 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.297 -5.336 6.288 1.00 0.00 H new ATOM 93 N SER X 7 2.249 -5.027 0.727 1.00 0.00 N ATOM 94 CA SER X 7 1.757 -4.170 -0.345 1.00 0.00 C ATOM 95 C SER X 7 0.303 -3.783 -0.095 1.00 0.00 C ATOM 96 O SER X 7 -0.254 -2.939 -0.798 1.00 0.00 O ATOM 97 CB SER X 7 1.869 -4.896 -1.685 1.00 0.00 C ATOM 98 OG SER X 7 1.003 -4.279 -2.628 1.00 0.00 O ATOM 0 H SER X 7 2.123 -6.026 0.564 1.00 0.00 H new ATOM 0 HA SER X 7 2.364 -3.265 -0.370 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.898 -4.864 -2.044 1.00 0.00 H new ATOM 0 HB3 SER X 7 1.605 -5.947 -1.565 1.00 0.00 H new ATOM 0 HG SER X 7 0.664 -3.437 -2.259 1.00 0.00 H new ATOM 104 N CYS X 8 -0.304 -4.408 0.907 1.00 0.00 N ATOM 105 CA CYS X 8 -1.695 -4.123 1.241 1.00 0.00 C ATOM 106 C CYS X 8 -1.797 -2.858 2.089 1.00 0.00 C ATOM 107 O CYS X 8 -2.717 -2.058 1.918 1.00 0.00 O ATOM 108 CB CYS X 8 -2.300 -5.303 2.004 1.00 0.00 C ATOM 109 SG CYS X 8 -3.980 -5.610 1.404 1.00 0.00 S ATOM 0 H CYS X 8 0.140 -5.110 1.498 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.247 -3.968 0.314 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.685 -6.192 1.867 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.317 -5.089 3.073 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.495 -6.614 2.050 1.00 0.00 H new ATOM 115 N LEU X 9 -0.849 -2.684 3.004 1.00 0.00 N ATOM 116 CA LEU X 9 -0.848 -1.512 3.872 1.00 0.00 C ATOM 117 C LEU X 9 -0.331 -0.287 3.124 1.00 0.00 C ATOM 118 O LEU X 9 -0.610 0.848 3.509 1.00 0.00 O ATOM 119 CB LEU X 9 0.025 -1.771 5.102 1.00 0.00 C ATOM 120 CG LEU X 9 1.479 -1.961 4.668 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.279 -0.702 5.003 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.080 -3.158 5.409 1.00 0.00 C ATOM 0 H LEU X 9 -0.078 -3.333 3.163 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.873 -1.320 4.190 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -0.051 -0.935 5.797 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -0.326 -2.658 5.630 1.00 0.00 H new ATOM 0 HG LEU X 9 1.517 -2.141 3.594 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.316 -0.837 4.694 1.00 0.00 H new ATOM 0 HD12 LEU X 9 1.851 0.152 4.477 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.241 -0.522 6.077 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.116 -3.294 5.100 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.042 -2.977 6.483 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.510 -4.056 5.172 1.00 0.00 H new ATOM 134 N LEU X 10 0.419 -0.524 2.051 1.00 0.00 N ATOM 135 CA LEU X 10 0.963 0.573 1.257 1.00 0.00 C ATOM 136 C LEU X 10 -0.081 1.082 0.267 1.00 0.00 C ATOM 137 O LEU X 10 -0.011 2.222 -0.194 1.00 0.00 O ATOM 138 CB LEU X 10 2.204 0.104 0.492 1.00 0.00 C ATOM 139 CG LEU X 10 3.330 -0.235 1.477 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.510 -0.836 0.713 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.794 1.031 2.210 1.00 0.00 C ATOM 0 H LEU X 10 0.662 -1.456 1.714 1.00 0.00 H new ATOM 0 HA LEU X 10 1.239 1.383 1.932 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.961 -0.771 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.533 0.883 -0.196 1.00 0.00 H new ATOM 0 HG LEU X 10 2.956 -0.953 2.207 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.311 -1.077 1.412 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.188 -1.744 0.202 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.873 -0.116 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.593 0.776 2.906 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.162 1.757 1.485 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.957 1.460 2.760 1.00 0.00 H new ATOM 153 N LEU X 11 -1.046 0.228 -0.057 1.00 0.00 N ATOM 154 CA LEU X 11 -2.099 0.601 -0.995 1.00 0.00 C ATOM 155 C LEU X 11 -3.194 1.389 -0.284 1.00 0.00 C ATOM 156 O LEU X 11 -3.974 2.100 -0.919 1.00 0.00 O ATOM 157 CB LEU X 11 -2.699 -0.656 -1.629 1.00 0.00 C ATOM 158 CG LEU X 11 -3.790 -0.260 -2.626 1.00 0.00 C ATOM 159 CD1 LEU X 11 -3.632 -1.079 -3.908 1.00 0.00 C ATOM 160 CD2 LEU X 11 -5.165 -0.537 -2.013 1.00 0.00 C ATOM 0 H LEU X 11 -1.121 -0.720 0.312 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.664 1.228 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.920 -1.227 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.116 -1.301 -0.856 1.00 0.00 H new ATOM 0 HG LEU X 11 -3.701 0.801 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -4.409 -0.797 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -2.653 -0.885 -4.346 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.721 -2.140 -3.675 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.943 -0.255 -2.722 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -5.253 -1.598 -1.781 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -5.280 0.045 -1.099 1.00 0.00 H new ATOM 172 N LEU X 12 -3.248 1.258 1.038 1.00 0.00 N ATOM 173 CA LEU X 12 -4.254 1.963 1.825 1.00 0.00 C ATOM 174 C LEU X 12 -3.899 3.441 1.952 1.00 0.00 C ATOM 175 O LEU X 12 -4.772 4.282 2.167 1.00 0.00 O ATOM 176 CB LEU X 12 -4.356 1.339 3.219 1.00 0.00 C ATOM 177 CG LEU X 12 -5.348 0.175 3.186 1.00 0.00 C ATOM 178 CD1 LEU X 12 -4.991 -0.831 4.282 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.764 0.706 3.424 1.00 0.00 C ATOM 0 H LEU X 12 -2.613 0.675 1.583 1.00 0.00 H new ATOM 0 HA LEU X 12 -5.214 1.875 1.315 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.377 0.987 3.544 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.681 2.088 3.941 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.301 -0.315 2.214 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.698 -1.661 4.259 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -3.982 -1.209 4.115 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.038 -0.341 5.255 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.472 -0.122 3.401 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.810 1.196 4.397 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.019 1.423 2.644 1.00 0.00 H new ATOM 191 N THR X 13 -2.614 3.750 1.818 1.00 0.00 N ATOM 192 CA THR X 13 -2.155 5.131 1.921 1.00 0.00 C ATOM 193 C THR X 13 -1.889 5.715 0.536 1.00 0.00 C ATOM 194 O THR X 13 -2.020 6.920 0.324 1.00 0.00 O ATOM 195 CB THR X 13 -0.877 5.197 2.760 1.00 0.00 C ATOM 196 OG1 THR X 13 0.232 5.453 1.909 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.671 3.866 3.484 1.00 0.00 C ATOM 0 H THR X 13 -1.876 3.069 1.639 1.00 0.00 H new ATOM 0 HA THR X 13 -2.937 5.717 2.404 1.00 0.00 H new ATOM 0 HB THR X 13 -0.964 5.997 3.495 1.00 0.00 H new ATOM 0 HG1 THR X 13 1.052 5.497 2.444 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.239 3.914 4.081 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.523 3.671 4.136 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.583 3.063 2.752 1.00 0.00 H new ATOM 216 N GLU X 15 1.035 4.451 -1.624 1.00 0.00 N ATOM 217 CA GLU X 15 2.484 4.495 -1.779 1.00 0.00 C ATOM 218 C GLU X 15 2.917 3.491 -2.837 1.00 0.00 C ATOM 219 O GLU X 15 3.839 3.743 -3.612 1.00 0.00 O ATOM 220 CB GLU X 15 3.163 4.166 -0.449 1.00 0.00 C ATOM 221 CG GLU X 15 3.238 5.427 0.414 1.00 0.00 C ATOM 222 CD GLU X 15 4.549 6.161 0.152 1.00 0.00 C ATOM 223 OE1 GLU X 15 4.492 7.324 -0.213 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.592 5.550 0.322 1.00 0.00 O ATOM 0 HA GLU X 15 2.778 5.498 -2.090 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.605 3.388 0.073 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.165 3.775 -0.627 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.395 6.081 0.191 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.165 5.161 1.468 1.00 0.00 H new ATOM 231 N ILE X 16 2.235 2.352 -2.861 1.00 0.00 N ATOM 232 CA ILE X 16 2.535 1.309 -3.816 1.00 0.00 C ATOM 233 C ILE X 16 1.819 1.574 -5.137 1.00 0.00 C ATOM 234 O ILE X 16 1.378 0.647 -5.816 1.00 0.00 O ATOM 235 CB ILE X 16 2.090 -0.026 -3.239 1.00 0.00 C ATOM 236 CG1 ILE X 16 2.425 -1.142 -4.218 1.00 0.00 C ATOM 237 CG2 ILE X 16 0.586 0.013 -3.006 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.138 -2.268 -3.475 1.00 0.00 C ATOM 0 H ILE X 16 1.469 2.133 -2.224 1.00 0.00 H new ATOM 0 HA ILE X 16 3.608 1.290 -4.009 1.00 0.00 H new ATOM 0 HB ILE X 16 2.605 -0.210 -2.296 1.00 0.00 H new ATOM 0 HG12 ILE X 16 1.514 -1.518 -4.684 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.059 -0.761 -5.019 1.00 0.00 H new ATOM 0 HG21 ILE X 16 0.257 -0.940 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE X 16 0.347 0.814 -2.307 1.00 0.00 H new ATOM 0 HG23 ILE X 16 0.076 0.193 -3.952 1.00 0.00 H new ATOM 0 HD11 ILE X 16 3.379 -3.069 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE X 16 4.057 -1.886 -3.030 1.00 0.00 H new ATOM 0 HD13 ILE X 16 2.488 -2.655 -2.690 1.00 0.00 H new