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 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 -0.906 -10.280 0.742 1.00 0.00 N ATOM 43 CA ARG X 4 -1.996 -9.407 1.164 1.00 0.00 C ATOM 44 C ARG X 4 -1.655 -8.722 2.483 1.00 0.00 C ATOM 45 O ARG X 4 -2.421 -8.790 3.445 1.00 0.00 O ATOM 46 CB ARG X 4 -3.283 -10.219 1.326 1.00 0.00 C ATOM 47 CG ARG X 4 -3.874 -10.522 -0.051 1.00 0.00 C ATOM 48 CD ARG X 4 -4.677 -11.824 0.010 1.00 0.00 C ATOM 49 NE ARG X 4 -5.353 -11.939 1.298 1.00 0.00 N ATOM 50 CZ ARG X 4 -6.368 -11.141 1.614 1.00 0.00 C ATOM 51 NH1 ARG X 4 -6.957 -11.263 2.772 1.00 0.00 N ATOM 52 NH2 ARG X 4 -6.777 -10.237 0.766 1.00 0.00 N ATOM 0 HA ARG X 4 -2.142 -8.644 0.399 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -3.074 -11.148 1.856 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -4.002 -9.663 1.928 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -4.516 -9.701 -0.371 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -3.077 -10.609 -0.789 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -5.410 -11.846 -0.797 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -4.014 -12.676 -0.138 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.042 -12.643 1.967 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -6.638 -11.970 3.434 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -7.736 -10.651 3.015 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -6.318 -10.143 -0.140 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -7.556 -9.625 1.009 1.00 0.00 H new ATOM 66 N GLY X 5 -0.501 -8.065 2.523 1.00 0.00 N ATOM 67 CA GLY X 5 -0.068 -7.373 3.731 1.00 0.00 C ATOM 68 C GLY X 5 0.921 -6.262 3.397 1.00 0.00 C ATOM 69 O GLY X 5 0.555 -5.088 3.342 1.00 0.00 O ATOM 0 H GLY X 5 0.147 -7.997 1.739 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -0.933 -6.953 4.244 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.395 -8.084 4.416 1.00 0.00 H new ATOM 73 N PHE X 6 2.176 -6.639 3.175 1.00 0.00 N ATOM 74 CA PHE X 6 3.209 -5.665 2.847 1.00 0.00 C ATOM 75 C PHE X 6 2.719 -4.708 1.766 1.00 0.00 C ATOM 76 O PHE X 6 2.875 -3.493 1.883 1.00 0.00 O ATOM 77 CB PHE X 6 4.470 -6.382 2.364 1.00 0.00 C ATOM 78 CG PHE X 6 5.626 -6.030 3.270 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.941 -6.856 4.355 1.00 0.00 C ATOM 80 CD2 PHE X 6 6.381 -4.878 3.024 1.00 0.00 C ATOM 81 CE1 PHE X 6 7.011 -6.529 5.196 1.00 0.00 C ATOM 82 CE2 PHE X 6 7.452 -4.551 3.865 1.00 0.00 C ATOM 83 CZ PHE X 6 7.767 -5.376 4.952 1.00 0.00 C ATOM 0 H PHE X 6 2.500 -7.605 3.216 1.00 0.00 H new ATOM 0 HA PHE X 6 3.440 -5.093 3.745 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.310 -7.460 2.362 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.696 -6.092 1.338 1.00 0.00 H new ATOM 0 HD1 PHE X 6 5.358 -7.746 4.543 1.00 0.00 H new ATOM 0 HD2 PHE X 6 6.138 -4.241 2.186 1.00 0.00 H new ATOM 0 HE1 PHE X 6 7.254 -7.166 6.033 1.00 0.00 H new ATOM 0 HE2 PHE X 6 8.035 -3.662 3.675 1.00 0.00 H new ATOM 0 HZ PHE X 6 8.592 -5.123 5.601 1.00 0.00 H new ATOM 93 N SER X 7 2.125 -5.263 0.715 1.00 0.00 N ATOM 94 CA SER X 7 1.615 -4.447 -0.379 1.00 0.00 C ATOM 95 C SER X 7 0.201 -3.964 -0.071 1.00 0.00 C ATOM 96 O SER X 7 -0.356 -3.138 -0.794 1.00 0.00 O ATOM 97 CB SER X 7 1.607 -5.257 -1.675 1.00 0.00 C ATOM 98 OG SER X 7 2.876 -5.146 -2.306 1.00 0.00 O ATOM 0 H SER X 7 1.986 -6.267 0.598 1.00 0.00 H new ATOM 0 HA SER X 7 2.267 -3.581 -0.496 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.384 -6.303 -1.463 1.00 0.00 H new ATOM 0 HB3 SER X 7 0.824 -4.893 -2.340 1.00 0.00 H new ATOM 0 HG SER X 7 2.875 -5.666 -3.137 1.00 0.00 H new ATOM 104 N CYS X 8 -0.374 -4.485 1.009 1.00 0.00 N ATOM 105 CA CYS X 8 -1.724 -4.101 1.404 1.00 0.00 C ATOM 106 C CYS X 8 -1.712 -2.761 2.132 1.00 0.00 C ATOM 107 O CYS X 8 -2.560 -1.904 1.886 1.00 0.00 O ATOM 108 CB CYS X 8 -2.325 -5.174 2.315 1.00 0.00 C ATOM 109 SG CYS X 8 -4.123 -5.206 2.102 1.00 0.00 S ATOM 0 H CYS X 8 0.070 -5.169 1.622 1.00 0.00 H new ATOM 0 HA CYS X 8 -2.331 -4.005 0.504 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.902 -6.149 2.075 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.075 -4.965 3.355 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.635 -6.118 2.874 1.00 0.00 H new ATOM 115 N LEU X 9 -0.746 -2.586 3.029 1.00 0.00 N ATOM 116 CA LEU X 9 -0.638 -1.343 3.785 1.00 0.00 C ATOM 117 C LEU X 9 -0.176 -0.203 2.882 1.00 0.00 C ATOM 118 O LEU X 9 -0.456 0.965 3.149 1.00 0.00 O ATOM 119 CB LEU X 9 0.347 -1.517 4.943 1.00 0.00 C ATOM 120 CG LEU X 9 1.740 -1.822 4.389 1.00 0.00 C ATOM 121 CD1 LEU X 9 2.625 -0.582 4.520 1.00 0.00 C ATOM 122 CD2 LEU X 9 2.361 -2.973 5.181 1.00 0.00 C ATOM 0 H LEU X 9 -0.033 -3.282 3.249 1.00 0.00 H new ATOM 0 HA LEU X 9 -1.622 -1.096 4.183 1.00 0.00 H new ATOM 0 HB2 LEU X 9 0.376 -0.611 5.549 1.00 0.00 H new ATOM 0 HB3 LEU X 9 0.018 -2.326 5.595 1.00 0.00 H new ATOM 0 HG LEU X 9 1.659 -2.102 3.339 1.00 0.00 H new ATOM 0 HD11 LEU X 9 3.617 -0.800 4.125 1.00 0.00 H new ATOM 0 HD12 LEU X 9 2.184 0.241 3.958 1.00 0.00 H new ATOM 0 HD13 LEU X 9 2.706 -0.302 5.570 1.00 0.00 H new ATOM 0 HD21 LEU X 9 3.354 -3.192 4.787 1.00 0.00 H new ATOM 0 HD22 LEU X 9 2.441 -2.691 6.231 1.00 0.00 H new ATOM 0 HD23 LEU X 9 1.732 -3.858 5.090 1.00 0.00 H new ATOM 134 N LEU X 10 0.528 -0.551 1.809 1.00 0.00 N ATOM 135 CA LEU X 10 1.019 0.450 0.871 1.00 0.00 C ATOM 136 C LEU X 10 -0.116 0.952 -0.014 1.00 0.00 C ATOM 137 O LEU X 10 -0.265 2.155 -0.231 1.00 0.00 O ATOM 138 CB LEU X 10 2.118 -0.154 -0.004 1.00 0.00 C ATOM 139 CG LEU X 10 3.330 -0.522 0.862 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.349 -1.280 0.011 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.985 0.746 1.425 1.00 0.00 C ATOM 0 H LEU X 10 0.770 -1.513 1.569 1.00 0.00 H new ATOM 0 HA LEU X 10 1.423 1.289 1.438 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.742 -1.040 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.413 0.557 -0.775 1.00 0.00 H new ATOM 0 HG LEU X 10 2.997 -1.148 1.690 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.211 -1.543 0.624 1.00 0.00 H new ATOM 0 HD12 LEU X 10 3.892 -2.189 -0.381 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.671 -0.650 -0.818 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.844 0.471 2.038 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.315 1.381 0.603 1.00 0.00 H new ATOM 0 HD23 LEU X 10 3.263 1.288 2.035 1.00 0.00 H new ATOM 153 N LEU X 11 -0.916 0.020 -0.524 1.00 0.00 N ATOM 154 CA LEU X 11 -2.037 0.376 -1.386 1.00 0.00 C ATOM 155 C LEU X 11 -3.077 1.178 -0.612 1.00 0.00 C ATOM 156 O LEU X 11 -3.923 1.851 -1.201 1.00 0.00 O ATOM 157 CB LEU X 11 -2.683 -0.891 -1.951 1.00 0.00 C ATOM 158 CG LEU X 11 -2.241 -1.086 -3.403 1.00 0.00 C ATOM 159 CD1 LEU X 11 -0.714 -1.158 -3.468 1.00 0.00 C ATOM 160 CD2 LEU X 11 -2.834 -2.388 -3.944 1.00 0.00 C ATOM 0 H LEU X 11 -0.810 -0.981 -0.357 1.00 0.00 H new ATOM 0 HA LEU X 11 -1.660 0.989 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -2.396 -1.756 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -3.769 -0.813 -1.898 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.591 -0.247 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -0.400 -1.297 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -0.289 -0.232 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -0.363 -1.997 -2.867 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -2.520 -2.529 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -2.483 -3.226 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -3.922 -2.339 -3.898 1.00 0.00 H new ATOM 172 N LEU X 12 -3.011 1.100 0.714 1.00 0.00 N ATOM 173 CA LEU X 12 -3.953 1.824 1.560 1.00 0.00 C ATOM 174 C LEU X 12 -3.735 3.328 1.440 1.00 0.00 C ATOM 175 O LEU X 12 -4.552 4.039 0.854 1.00 0.00 O ATOM 176 CB LEU X 12 -3.779 1.397 3.019 1.00 0.00 C ATOM 177 CG LEU X 12 -4.956 0.516 3.441 1.00 0.00 C ATOM 178 CD1 LEU X 12 -4.643 -0.144 4.785 1.00 0.00 C ATOM 179 CD2 LEU X 12 -6.217 1.374 3.578 1.00 0.00 C ATOM 0 H LEU X 12 -2.321 0.547 1.222 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.964 1.587 1.230 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.843 0.852 3.140 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -3.721 2.276 3.661 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.120 -0.253 2.686 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.482 -0.772 5.086 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -3.747 -0.757 4.689 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.477 0.626 5.539 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.055 0.745 3.879 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -6.053 2.144 4.332 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -6.442 1.845 2.621 1.00 0.00 H new ATOM 191 N THR X 13 -2.629 3.806 2.001 1.00 0.00 N ATOM 192 CA THR X 13 -2.314 5.230 1.952 1.00 0.00 C ATOM 193 C THR X 13 -2.081 5.679 0.513 1.00 0.00 C ATOM 194 O THR X 13 -2.436 6.796 0.138 1.00 0.00 O ATOM 195 CB THR X 13 -1.063 5.516 2.784 1.00 0.00 C ATOM 196 OG1 THR X 13 0.085 5.435 1.951 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.951 4.488 3.911 1.00 0.00 C ATOM 0 H THR X 13 -1.941 3.234 2.491 1.00 0.00 H new ATOM 0 HA THR X 13 -3.159 5.784 2.361 1.00 0.00 H new ATOM 0 HB THR X 13 -1.132 6.516 3.213 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.888 5.619 2.482 1.00 0.00 H new ATOM 0 HG21 THR X 13 -0.059 4.693 4.503 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.832 4.550 4.549 1.00 0.00 H new ATOM 0 HG23 THR X 13 -0.882 3.487 3.485 1.00 0.00 H new ATOM 216 N GLU X 15 1.121 4.606 -1.210 1.00 0.00 N ATOM 217 CA GLU X 15 2.564 4.776 -1.313 1.00 0.00 C ATOM 218 C GLU X 15 3.089 4.112 -2.581 1.00 0.00 C ATOM 219 O GLU X 15 3.759 4.751 -3.393 1.00 0.00 O ATOM 220 CB GLU X 15 3.247 4.165 -0.089 1.00 0.00 C ATOM 221 CG GLU X 15 3.650 5.278 0.880 1.00 0.00 C ATOM 222 CD GLU X 15 4.869 6.021 0.344 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.147 5.891 -0.836 1.00 0.00 O ATOM 224 OE2 GLU X 15 5.508 6.710 1.124 1.00 0.00 O ATOM 0 HA GLU X 15 2.788 5.842 -1.357 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.573 3.465 0.405 1.00 0.00 H new ATOM 0 HB3 GLU X 15 4.127 3.599 -0.395 1.00 0.00 H new ATOM 0 HG2 GLU X 15 2.821 5.972 1.014 1.00 0.00 H new ATOM 0 HG3 GLU X 15 3.873 4.855 1.860 1.00 0.00 H new ATOM 231 N ILE X 16 2.776 2.829 -2.747 1.00 0.00 N ATOM 232 CA ILE X 16 3.220 2.090 -3.926 1.00 0.00 C ATOM 233 C ILE X 16 2.045 1.826 -4.865 1.00 0.00 C ATOM 234 O ILE X 16 1.583 0.692 -4.993 1.00 0.00 O ATOM 235 CB ILE X 16 3.850 0.758 -3.504 1.00 0.00 C ATOM 236 CG1 ILE X 16 4.932 1.000 -2.439 1.00 0.00 C ATOM 237 CG2 ILE X 16 4.474 0.073 -4.722 1.00 0.00 C ATOM 238 CD1 ILE X 16 5.937 2.052 -2.925 1.00 0.00 C ATOM 0 H ILE X 16 2.222 2.284 -2.087 1.00 0.00 H new ATOM 0 HA ILE X 16 3.963 2.691 -4.450 1.00 0.00 H new ATOM 0 HB ILE X 16 3.074 0.117 -3.085 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.469 1.333 -1.510 1.00 0.00 H new ATOM 0 HG13 ILE X 16 5.451 0.067 -2.220 1.00 0.00 H new ATOM 0 HG21 ILE X 16 4.921 -0.874 -4.418 1.00 0.00 H new ATOM 0 HG22 ILE X 16 3.703 -0.113 -5.469 1.00 0.00 H new ATOM 0 HG23 ILE X 16 5.243 0.717 -5.147 1.00 0.00 H new ATOM 0 HD11 ILE X 16 6.696 2.211 -2.159 1.00 0.00 H new ATOM 0 HD12 ILE X 16 6.414 1.704 -3.841 1.00 0.00 H new ATOM 0 HD13 ILE X 16 5.416 2.990 -3.120 1.00 0.00 H new