USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 168:sc= -0.363 (180deg=-0.709) USER MOD Single : A 14 THR OG1 : rot 170:sc= 0.212 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 157:sc= -1.24 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.727 -2.738 14.139 1.00 0.00 N ATOM 79 CA CYS A 7 -3.606 -1.582 14.171 1.00 0.00 C ATOM 80 C CYS A 7 -4.801 -1.910 15.068 1.00 0.00 C ATOM 81 O CYS A 7 -4.882 -3.005 15.623 1.00 0.00 O ATOM 82 CB CYS A 7 -4.044 -1.166 12.765 1.00 0.00 C ATOM 83 SG CYS A 7 -2.757 -0.317 11.780 1.00 0.00 S ATOM 0 HA CYS A 7 -3.070 -0.726 14.582 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.369 -2.054 12.223 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.910 -0.509 12.849 1.00 0.00 H new ATOM 88 N LEU A 8 -5.699 -0.943 15.181 1.00 0.00 N ATOM 89 CA LEU A 8 -6.887 -1.117 16.000 1.00 0.00 C ATOM 90 C LEU A 8 -7.982 -1.786 15.168 1.00 0.00 C ATOM 91 O LEU A 8 -8.510 -2.828 15.552 1.00 0.00 O ATOM 92 CB LEU A 8 -7.311 0.218 16.618 1.00 0.00 C ATOM 93 CG LEU A 8 -8.641 0.214 17.375 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.638 -0.845 18.480 1.00 0.00 C ATOM 95 CD2 LEU A 8 -8.968 1.607 17.916 1.00 0.00 C ATOM 0 H LEU A 8 -5.628 -0.036 14.719 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.677 -1.779 16.840 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.527 0.544 17.302 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.370 0.961 15.823 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.433 -0.053 16.675 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.594 -0.828 19.003 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.483 -1.830 18.040 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.835 -0.633 19.185 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.918 1.576 18.450 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.179 1.927 18.597 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.040 2.311 17.087 1.00 0.00 H new ATOM 107 N ALA A 9 -8.294 -1.158 14.043 1.00 0.00 N ATOM 108 CA ALA A 9 -9.317 -1.679 13.154 1.00 0.00 C ATOM 109 C ALA A 9 -9.785 -0.566 12.214 1.00 0.00 C ATOM 110 O ALA A 9 -10.617 0.259 12.589 1.00 0.00 O ATOM 111 CB ALA A 9 -10.463 -2.264 13.981 1.00 0.00 C ATOM 0 H ALA A 9 -7.855 -0.293 13.728 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.916 -2.484 12.538 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.231 -2.655 13.313 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.084 -3.070 14.609 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.892 -1.485 14.610 1.00 0.00 H new ATOM 117 N GLY A 10 -9.231 -0.578 11.012 1.00 0.00 N ATOM 118 CA GLY A 10 -9.581 0.421 10.016 1.00 0.00 C ATOM 119 C GLY A 10 -8.352 1.225 9.588 1.00 0.00 C ATOM 120 O GLY A 10 -8.212 1.578 8.418 1.00 0.00 O ATOM 0 H GLY A 10 -8.542 -1.264 10.704 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.022 -0.067 9.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.337 1.094 10.421 1.00 0.00 H new ATOM 124 N TYR A 11 -7.492 1.490 10.560 1.00 0.00 N ATOM 125 CA TYR A 11 -6.278 2.246 10.299 1.00 0.00 C ATOM 126 C TYR A 11 -5.402 1.537 9.264 1.00 0.00 C ATOM 127 O TYR A 11 -5.500 0.323 9.090 1.00 0.00 O ATOM 128 CB TYR A 11 -5.525 2.307 11.630 1.00 0.00 C ATOM 129 CG TYR A 11 -6.211 3.165 12.694 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.375 4.520 12.487 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.666 2.585 13.861 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.020 5.328 13.489 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.311 3.394 14.862 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.457 4.725 14.627 1.00 0.00 C ATOM 135 OH TYR A 11 -8.067 5.488 15.573 1.00 0.00 O ATOM 0 H TYR A 11 -7.611 1.195 11.529 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.518 3.235 9.908 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.407 1.294 12.015 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.524 2.699 11.452 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.020 4.974 11.574 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.538 1.525 14.023 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.154 6.389 13.340 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.671 2.953 15.780 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.327 4.924 16.331 1.00 0.00 H new ATOM 145 N MET A 12 -4.566 2.325 8.604 1.00 0.00 N ATOM 146 CA MET A 12 -3.675 1.787 7.590 1.00 0.00 C ATOM 147 C MET A 12 -2.217 1.850 8.053 1.00 0.00 C ATOM 148 O MET A 12 -1.871 2.652 8.919 1.00 0.00 O ATOM 149 CB MET A 12 -3.834 2.586 6.295 1.00 0.00 C ATOM 150 CG MET A 12 -4.020 4.076 6.589 1.00 0.00 C ATOM 151 SD MET A 12 -3.780 5.028 5.097 1.00 0.00 S ATOM 152 CE MET A 12 -2.972 6.467 5.775 1.00 0.00 C ATOM 0 H MET A 12 -4.487 3.331 8.751 1.00 0.00 H new ATOM 0 HA MET A 12 -3.938 0.743 7.418 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.956 2.443 5.665 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.692 2.212 5.736 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.019 4.255 6.987 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.311 4.396 7.352 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.560 7.069 4.965 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.695 7.060 6.336 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.167 6.153 6.439 1.00 0.00 H new ATOM 162 N ARG A 13 -1.402 0.994 7.455 1.00 0.00 N ATOM 163 CA ARG A 13 0.009 0.942 7.795 1.00 0.00 C ATOM 164 C ARG A 13 0.829 1.744 6.781 1.00 0.00 C ATOM 165 O ARG A 13 1.044 1.294 5.657 1.00 0.00 O ATOM 166 CB ARG A 13 0.517 -0.501 7.823 1.00 0.00 C ATOM 167 CG ARG A 13 2.037 -0.551 7.663 1.00 0.00 C ATOM 168 CD ARG A 13 2.643 -1.662 8.524 1.00 0.00 C ATOM 169 NE ARG A 13 2.646 -2.938 7.774 1.00 0.00 N ATOM 170 CZ ARG A 13 3.618 -3.312 6.933 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.673 -2.511 6.728 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.537 -4.488 6.295 1.00 0.00 N ATOM 0 H ARG A 13 -1.692 0.331 6.737 1.00 0.00 H new ATOM 0 HA ARG A 13 0.127 1.376 8.788 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.231 -0.973 8.763 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.045 -1.072 7.024 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.291 -0.718 6.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.468 0.409 7.946 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.661 -1.397 8.811 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.071 -1.773 9.445 1.00 0.00 H new ATOM 0 HE ARG A 13 1.858 -3.572 7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.736 -1.616 7.213 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.413 -2.797 6.087 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.735 -5.098 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.278 -4.773 5.654 1.00 0.00 H new ATOM 186 N THR A 14 1.264 2.918 7.216 1.00 0.00 N ATOM 187 CA THR A 14 2.054 3.786 6.360 1.00 0.00 C ATOM 188 C THR A 14 3.335 3.077 5.917 1.00 0.00 C ATOM 189 O THR A 14 3.368 1.850 5.820 1.00 0.00 O ATOM 190 CB THR A 14 2.313 5.088 7.120 1.00 0.00 C ATOM 191 OG1 THR A 14 3.145 4.696 8.208 1.00 0.00 O ATOM 192 CG2 THR A 14 1.053 5.636 7.791 1.00 0.00 C ATOM 0 H THR A 14 1.084 3.288 8.149 1.00 0.00 H new ATOM 0 HA THR A 14 1.520 4.028 5.441 1.00 0.00 H new ATOM 0 HB THR A 14 2.711 5.835 6.433 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.493 5.494 8.658 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.293 6.560 8.316 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.295 5.835 7.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.672 4.903 8.502 1.00 0.00 H new ATOM 200 N ALA A 15 4.358 3.877 5.658 1.00 0.00 N ATOM 201 CA ALA A 15 5.638 3.341 5.227 1.00 0.00 C ATOM 202 C ALA A 15 6.564 3.205 6.439 1.00 0.00 C ATOM 203 O ALA A 15 7.718 2.803 6.300 1.00 0.00 O ATOM 204 CB ALA A 15 6.228 4.240 4.140 1.00 0.00 C ATOM 0 H ALA A 15 4.327 4.893 5.738 1.00 0.00 H new ATOM 0 HA ALA A 15 5.513 2.348 4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.188 3.838 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.546 4.279 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.371 5.245 4.537 1.00 0.00 H new ATOM 210 N ASP A 16 6.023 3.549 7.599 1.00 0.00 N ATOM 211 CA ASP A 16 6.787 3.471 8.832 1.00 0.00 C ATOM 212 C ASP A 16 6.075 2.532 9.809 1.00 0.00 C ATOM 213 O ASP A 16 6.586 2.255 10.893 1.00 0.00 O ATOM 214 CB ASP A 16 6.903 4.844 9.496 1.00 0.00 C ATOM 215 CG ASP A 16 8.292 5.481 9.425 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.538 6.198 8.431 1.00 0.00 O ATOM 217 OD2 ASP A 16 9.077 5.237 10.367 1.00 0.00 O ATOM 0 H ASP A 16 5.065 3.882 7.710 1.00 0.00 H new ATOM 0 HA ASP A 16 7.784 3.103 8.589 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.186 5.519 9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.616 4.750 10.543 1.00 0.00 H new ATOM 222 N GLY A 17 4.906 2.069 9.391 1.00 0.00 N ATOM 223 CA GLY A 17 4.119 1.168 10.216 1.00 0.00 C ATOM 224 C GLY A 17 3.093 1.941 11.046 1.00 0.00 C ATOM 225 O GLY A 17 2.235 1.341 11.693 1.00 0.00 O ATOM 0 H GLY A 17 4.485 2.301 8.492 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.608 0.442 9.583 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.778 0.606 10.877 1.00 0.00 H new ATOM 229 N ARG A 18 3.214 3.259 11.002 1.00 0.00 N ATOM 230 CA ARG A 18 2.307 4.119 11.742 1.00 0.00 C ATOM 231 C ARG A 18 0.861 3.856 11.319 1.00 0.00 C ATOM 232 O ARG A 18 0.468 4.182 10.200 1.00 0.00 O ATOM 233 CB ARG A 18 2.637 5.596 11.513 1.00 0.00 C ATOM 234 CG ARG A 18 4.118 5.874 11.777 1.00 0.00 C ATOM 235 CD ARG A 18 4.373 7.372 11.949 1.00 0.00 C ATOM 236 NE ARG A 18 5.433 7.816 11.016 1.00 0.00 N ATOM 237 CZ ARG A 18 5.223 8.109 9.725 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.991 8.007 9.207 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.244 8.504 8.953 1.00 0.00 N ATOM 0 H ARG A 18 3.927 3.753 10.465 1.00 0.00 H new ATOM 0 HA ARG A 18 2.426 3.892 12.801 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.388 5.873 10.489 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.025 6.215 12.169 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.437 5.342 12.673 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.716 5.492 10.950 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.455 7.929 11.761 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.670 7.583 12.976 1.00 0.00 H new ATOM 0 HE ARG A 18 6.382 7.904 11.378 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.214 7.707 9.795 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.831 8.230 8.225 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.181 8.582 9.348 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.084 8.727 7.971 1.00 0.00 H new ATOM 253 N CYS A 19 0.108 3.268 12.236 1.00 0.00 N ATOM 254 CA CYS A 19 -1.287 2.958 11.973 1.00 0.00 C ATOM 255 C CYS A 19 -2.057 4.273 11.847 1.00 0.00 C ATOM 256 O CYS A 19 -2.489 4.842 12.848 1.00 0.00 O ATOM 257 CB CYS A 19 -1.879 2.052 13.054 1.00 0.00 C ATOM 258 SG CYS A 19 -1.221 0.344 13.071 1.00 0.00 S ATOM 0 H CYS A 19 0.437 2.998 13.163 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.368 2.401 11.040 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.697 2.506 14.028 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.960 2.008 12.920 1.00 0.00 H new ATOM 263 N LYS A 20 -2.204 4.719 10.608 1.00 0.00 N ATOM 264 CA LYS A 20 -2.915 5.957 10.338 1.00 0.00 C ATOM 265 C LYS A 20 -4.366 5.638 9.972 1.00 0.00 C ATOM 266 O LYS A 20 -4.737 4.472 9.849 1.00 0.00 O ATOM 267 CB LYS A 20 -2.179 6.776 9.275 1.00 0.00 C ATOM 268 CG LYS A 20 -1.639 8.080 9.865 1.00 0.00 C ATOM 269 CD LYS A 20 -1.639 9.196 8.818 1.00 0.00 C ATOM 270 CE LYS A 20 -0.246 9.810 8.671 1.00 0.00 C ATOM 271 NZ LYS A 20 -0.328 11.132 8.011 1.00 0.00 N ATOM 0 H LYS A 20 -1.843 4.245 9.780 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.941 6.583 11.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.357 6.190 8.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.855 6.999 8.449 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.248 8.377 10.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.626 7.924 10.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.968 8.799 7.858 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.352 9.969 9.105 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.217 9.915 9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.391 9.145 8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.627 11.534 7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.750 11.023 7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.919 11.769 8.582 1.00 0.00 H new ATOM 285 N PRO A 21 -5.168 6.723 9.805 1.00 0.00 N ATOM 286 CA PRO A 21 -6.570 6.571 9.458 1.00 0.00 C ATOM 287 C PRO A 21 -6.732 6.182 7.988 1.00 0.00 C ATOM 288 O PRO A 21 -5.969 6.634 7.135 1.00 0.00 O ATOM 289 CB PRO A 21 -7.206 7.911 9.792 1.00 0.00 C ATOM 290 CG PRO A 21 -6.060 8.906 9.874 1.00 0.00 C ATOM 291 CD PRO A 21 -4.762 8.119 9.942 1.00 0.00 C ATOM 0 HA PRO A 21 -7.055 5.766 10.011 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.924 8.204 9.026 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.749 7.861 10.736 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.063 9.563 9.004 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.168 9.541 10.754 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.078 8.413 9.145 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.244 8.290 10.886 1.00 0.00 H new ATOM 299 N THR A 22 -7.731 5.349 7.736 1.00 0.00 N ATOM 300 CA THR A 22 -8.003 4.894 6.382 1.00 0.00 C ATOM 301 C THR A 22 -9.303 5.511 5.863 1.00 0.00 C ATOM 302 O THR A 22 -9.789 5.137 4.797 1.00 0.00 O ATOM 303 CB THR A 22 -8.017 3.365 6.391 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.841 3.011 7.113 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.794 2.768 5.000 1.00 0.00 C ATOM 0 H THR A 22 -8.362 4.977 8.446 1.00 0.00 H new ATOM 0 HA THR A 22 -7.226 5.222 5.691 1.00 0.00 H new ATOM 0 HB THR A 22 -8.970 3.014 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.944 2.110 7.484 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.813 1.680 5.064 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.583 3.106 4.328 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.827 3.092 4.616 1.00 0.00 H new