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 179:sc= -1.29 (180deg=-1.3) USER MOD Single : A 14 THR OG1 : rot -97:sc= 0.444 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 155:sc= -1.13 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.850 -2.831 14.183 1.00 0.00 N ATOM 79 CA CYS A 7 -3.702 -1.653 14.211 1.00 0.00 C ATOM 80 C CYS A 7 -4.914 -1.959 15.093 1.00 0.00 C ATOM 81 O CYS A 7 -5.048 -3.067 15.609 1.00 0.00 O ATOM 82 CB CYS A 7 -4.114 -1.220 12.803 1.00 0.00 C ATOM 83 SG CYS A 7 -2.814 -0.349 11.856 1.00 0.00 S ATOM 0 HA CYS A 7 -3.151 -0.811 14.631 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.422 -2.103 12.242 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.986 -0.570 12.879 1.00 0.00 H new ATOM 88 N LEU A 8 -5.769 -0.956 15.238 1.00 0.00 N ATOM 89 CA LEU A 8 -6.965 -1.103 16.048 1.00 0.00 C ATOM 90 C LEU A 8 -8.069 -1.747 15.207 1.00 0.00 C ATOM 91 O LEU A 8 -8.628 -2.774 15.590 1.00 0.00 O ATOM 92 CB LEU A 8 -7.365 0.239 16.663 1.00 0.00 C ATOM 93 CG LEU A 8 -8.706 0.267 17.399 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.705 -0.706 18.580 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.065 1.691 17.830 1.00 0.00 C ATOM 0 H LEU A 8 -5.656 -0.038 14.807 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.775 -1.769 16.890 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.584 0.544 17.360 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.393 0.986 15.869 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.481 -0.066 16.709 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.670 -0.666 19.085 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.527 -1.718 18.217 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.917 -0.428 19.280 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.022 1.683 18.351 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.293 2.075 18.496 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.136 2.330 16.950 1.00 0.00 H new ATOM 107 N ALA A 9 -8.351 -1.116 14.077 1.00 0.00 N ATOM 108 CA ALA A 9 -9.378 -1.615 13.178 1.00 0.00 C ATOM 109 C ALA A 9 -9.794 -0.500 12.217 1.00 0.00 C ATOM 110 O ALA A 9 -10.561 0.388 12.585 1.00 0.00 O ATOM 111 CB ALA A 9 -10.556 -2.150 13.995 1.00 0.00 C ATOM 0 H ALA A 9 -7.887 -0.264 13.763 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.995 -2.441 12.579 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.326 -2.524 13.321 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.214 -2.959 14.640 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.968 -1.348 14.607 1.00 0.00 H new ATOM 117 N GLY A 10 -9.269 -0.582 11.002 1.00 0.00 N ATOM 118 CA GLY A 10 -9.576 0.411 9.987 1.00 0.00 C ATOM 119 C GLY A 10 -8.320 1.179 9.572 1.00 0.00 C ATOM 120 O GLY A 10 -8.121 1.462 8.392 1.00 0.00 O ATOM 0 H GLY A 10 -8.634 -1.320 10.699 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.012 -0.078 9.116 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.323 1.107 10.369 1.00 0.00 H new ATOM 124 N TYR A 11 -7.504 1.495 10.567 1.00 0.00 N ATOM 125 CA TYR A 11 -6.273 2.225 10.322 1.00 0.00 C ATOM 126 C TYR A 11 -5.402 1.502 9.292 1.00 0.00 C ATOM 127 O TYR A 11 -5.504 0.287 9.133 1.00 0.00 O ATOM 128 CB TYR A 11 -5.531 2.265 11.661 1.00 0.00 C ATOM 129 CG TYR A 11 -6.221 3.116 12.728 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.165 4.493 12.657 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.900 2.506 13.764 1.00 0.00 C ATOM 132 CE1 TYR A 11 -6.814 5.293 13.663 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.551 3.307 14.769 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.475 4.661 14.669 1.00 0.00 C ATOM 135 OH TYR A 11 -8.088 5.417 15.618 1.00 0.00 O ATOM 0 H TYR A 11 -7.672 1.258 11.545 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.489 3.220 9.934 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.423 1.247 12.036 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.525 2.652 11.496 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.634 4.971 11.847 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.943 1.428 13.821 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.777 6.371 13.619 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.087 2.843 15.583 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.521 4.831 16.273 1.00 0.00 H new ATOM 145 N MET A 12 -4.566 2.280 8.620 1.00 0.00 N ATOM 146 CA MET A 12 -3.678 1.729 7.610 1.00 0.00 C ATOM 147 C MET A 12 -2.221 1.781 8.073 1.00 0.00 C ATOM 148 O MET A 12 -1.878 2.552 8.969 1.00 0.00 O ATOM 149 CB MET A 12 -3.830 2.521 6.310 1.00 0.00 C ATOM 150 CG MET A 12 -3.935 4.021 6.590 1.00 0.00 C ATOM 151 SD MET A 12 -3.844 4.936 5.061 1.00 0.00 S ATOM 152 CE MET A 12 -3.143 6.467 5.657 1.00 0.00 C ATOM 0 H MET A 12 -4.485 3.288 8.755 1.00 0.00 H new ATOM 0 HA MET A 12 -3.949 0.686 7.444 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.976 2.328 5.661 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.719 2.184 5.777 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.874 4.239 7.099 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.131 4.332 7.258 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.002 7.152 4.821 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.818 6.917 6.385 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.181 6.267 6.129 1.00 0.00 H new ATOM 162 N ARG A 13 -1.403 0.952 7.443 1.00 0.00 N ATOM 163 CA ARG A 13 0.010 0.894 7.780 1.00 0.00 C ATOM 164 C ARG A 13 0.826 1.724 6.786 1.00 0.00 C ATOM 165 O ARG A 13 1.018 1.316 5.642 1.00 0.00 O ATOM 166 CB ARG A 13 0.520 -0.548 7.770 1.00 0.00 C ATOM 167 CG ARG A 13 0.897 -1.006 9.180 1.00 0.00 C ATOM 168 CD ARG A 13 2.286 -1.648 9.195 1.00 0.00 C ATOM 169 NE ARG A 13 2.831 -1.643 10.572 1.00 0.00 N ATOM 170 CZ ARG A 13 3.738 -2.520 11.023 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.207 -3.477 10.211 1.00 0.00 N ATOM 172 NH2 ARG A 13 4.175 -2.440 12.287 1.00 0.00 N ATOM 0 H ARG A 13 -1.691 0.314 6.701 1.00 0.00 H new ATOM 0 HA ARG A 13 0.129 1.302 8.784 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.248 -1.206 7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.387 -0.626 7.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.879 -0.154 9.860 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.158 -1.720 9.544 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.227 -2.670 8.822 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.955 -1.103 8.528 1.00 0.00 H new ATOM 0 HE ARG A 13 2.495 -0.928 11.217 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.874 -3.538 9.249 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.897 -4.144 10.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.817 -1.712 12.905 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.865 -3.107 12.631 1.00 0.00 H new ATOM 186 N THR A 14 1.285 2.874 7.260 1.00 0.00 N ATOM 187 CA THR A 14 2.075 3.764 6.428 1.00 0.00 C ATOM 188 C THR A 14 3.397 3.098 6.039 1.00 0.00 C ATOM 189 O THR A 14 3.551 1.886 6.186 1.00 0.00 O ATOM 190 CB THR A 14 2.259 5.080 7.185 1.00 0.00 C ATOM 191 OG1 THR A 14 2.787 4.684 8.448 1.00 0.00 O ATOM 192 CG2 THR A 14 0.926 5.747 7.531 1.00 0.00 C ATOM 0 H THR A 14 1.124 3.209 8.210 1.00 0.00 H new ATOM 0 HA THR A 14 1.567 3.981 5.488 1.00 0.00 H new ATOM 0 HB THR A 14 2.862 5.762 6.586 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.062 4.637 9.106 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.113 6.677 8.068 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.377 5.961 6.614 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.337 5.078 8.158 1.00 0.00 H new ATOM 200 N ALA A 15 4.316 3.918 5.552 1.00 0.00 N ATOM 201 CA ALA A 15 5.618 3.423 5.141 1.00 0.00 C ATOM 202 C ALA A 15 6.533 3.333 6.364 1.00 0.00 C ATOM 203 O ALA A 15 7.698 2.956 6.246 1.00 0.00 O ATOM 204 CB ALA A 15 6.191 4.333 4.052 1.00 0.00 C ATOM 0 H ALA A 15 4.185 4.922 5.433 1.00 0.00 H new ATOM 0 HA ALA A 15 5.531 2.422 4.718 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.168 3.961 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.519 4.341 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.295 5.346 4.441 1.00 0.00 H new ATOM 210 N ASP A 16 5.971 3.685 7.511 1.00 0.00 N ATOM 211 CA ASP A 16 6.722 3.649 8.755 1.00 0.00 C ATOM 212 C ASP A 16 6.075 2.641 9.707 1.00 0.00 C ATOM 213 O ASP A 16 6.642 2.312 10.747 1.00 0.00 O ATOM 214 CB ASP A 16 6.719 5.016 9.440 1.00 0.00 C ATOM 215 CG ASP A 16 8.067 5.740 9.447 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.833 5.522 8.483 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.302 6.494 10.416 1.00 0.00 O ATOM 0 H ASP A 16 5.004 3.997 7.605 1.00 0.00 H new ATOM 0 HA ASP A 16 7.748 3.366 8.521 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.985 5.652 8.945 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.387 4.888 10.470 1.00 0.00 H new ATOM 222 N GLY A 17 4.896 2.179 9.317 1.00 0.00 N ATOM 223 CA GLY A 17 4.165 1.216 10.124 1.00 0.00 C ATOM 224 C GLY A 17 3.156 1.917 11.036 1.00 0.00 C ATOM 225 O GLY A 17 2.342 1.264 11.686 1.00 0.00 O ATOM 0 H GLY A 17 4.429 2.453 8.453 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.645 0.512 9.474 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.864 0.637 10.727 1.00 0.00 H new ATOM 229 N ARG A 18 3.244 3.239 11.054 1.00 0.00 N ATOM 230 CA ARG A 18 2.349 4.037 11.876 1.00 0.00 C ATOM 231 C ARG A 18 0.899 3.832 11.434 1.00 0.00 C ATOM 232 O ARG A 18 0.510 4.263 10.350 1.00 0.00 O ATOM 233 CB ARG A 18 2.698 5.524 11.785 1.00 0.00 C ATOM 234 CG ARG A 18 4.155 5.770 12.181 1.00 0.00 C ATOM 235 CD ARG A 18 4.327 5.717 13.701 1.00 0.00 C ATOM 236 NE ARG A 18 5.690 6.157 14.072 1.00 0.00 N ATOM 237 CZ ARG A 18 6.111 7.428 14.014 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.277 8.392 13.600 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.365 7.735 14.371 1.00 0.00 N ATOM 0 H ARG A 18 3.921 3.777 10.513 1.00 0.00 H new ATOM 0 HA ARG A 18 2.467 3.710 12.909 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.529 5.879 10.769 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.038 6.097 12.437 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.794 5.021 11.713 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.478 6.742 11.809 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.586 6.356 14.181 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.153 4.702 14.060 1.00 0.00 H new ATOM 0 HE ARG A 18 6.351 5.449 14.392 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.322 8.158 13.329 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.597 9.359 13.556 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.999 7.001 14.687 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.686 8.702 14.327 1.00 0.00 H new ATOM 253 N CYS A 19 0.137 3.175 12.295 1.00 0.00 N ATOM 254 CA CYS A 19 -1.262 2.909 12.009 1.00 0.00 C ATOM 255 C CYS A 19 -1.983 4.250 11.857 1.00 0.00 C ATOM 256 O CYS A 19 -2.332 4.888 12.850 1.00 0.00 O ATOM 257 CB CYS A 19 -1.905 2.035 13.086 1.00 0.00 C ATOM 258 SG CYS A 19 -1.289 0.312 13.144 1.00 0.00 S ATOM 0 H CYS A 19 0.463 2.818 13.193 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.345 2.344 11.080 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.738 2.499 14.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.983 2.016 12.923 1.00 0.00 H new ATOM 263 N LYS A 20 -2.186 4.639 10.607 1.00 0.00 N ATOM 264 CA LYS A 20 -2.858 5.893 10.312 1.00 0.00 C ATOM 265 C LYS A 20 -4.317 5.611 9.947 1.00 0.00 C ATOM 266 O LYS A 20 -4.722 4.454 9.843 1.00 0.00 O ATOM 267 CB LYS A 20 -2.095 6.671 9.238 1.00 0.00 C ATOM 268 CG LYS A 20 -1.518 7.969 9.807 1.00 0.00 C ATOM 269 CD LYS A 20 -0.075 7.770 10.273 1.00 0.00 C ATOM 270 CE LYS A 20 0.120 8.296 11.696 1.00 0.00 C ATOM 271 NZ LYS A 20 0.323 9.762 11.683 1.00 0.00 N ATOM 0 H LYS A 20 -1.897 4.107 9.786 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.867 6.536 11.192 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.289 6.054 8.841 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.762 6.899 8.406 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.554 8.751 9.048 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.130 8.308 10.643 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.180 6.711 10.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.604 8.286 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.750 8.049 12.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.979 7.808 12.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.454 10.103 12.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.167 9.991 11.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.509 10.224 11.263 1.00 0.00 H new ATOM 285 N PRO A 21 -5.086 6.717 9.757 1.00 0.00 N ATOM 286 CA PRO A 21 -6.491 6.600 9.407 1.00 0.00 C ATOM 287 C PRO A 21 -6.659 6.191 7.943 1.00 0.00 C ATOM 288 O PRO A 21 -5.878 6.604 7.086 1.00 0.00 O ATOM 289 CB PRO A 21 -7.087 7.964 9.715 1.00 0.00 C ATOM 290 CG PRO A 21 -5.914 8.927 9.785 1.00 0.00 C ATOM 291 CD PRO A 21 -4.640 8.103 9.872 1.00 0.00 C ATOM 0 HA PRO A 21 -7.002 5.820 9.971 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.793 8.265 8.941 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.635 7.947 10.657 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.894 9.569 8.904 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.007 9.579 10.653 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.945 8.363 9.073 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.121 8.275 10.815 1.00 0.00 H new ATOM 299 N THR A 22 -7.681 5.385 7.699 1.00 0.00 N ATOM 300 CA THR A 22 -7.961 4.915 6.354 1.00 0.00 C ATOM 301 C THR A 22 -9.272 5.515 5.842 1.00 0.00 C ATOM 302 O THR A 22 -9.764 5.126 4.783 1.00 0.00 O ATOM 303 CB THR A 22 -7.960 3.385 6.376 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.718 3.048 6.988 1.00 0.00 O ATOM 305 CG2 THR A 22 -7.862 2.779 4.976 1.00 0.00 C ATOM 0 H THR A 22 -8.326 5.045 8.412 1.00 0.00 H new ATOM 0 HA THR A 22 -7.194 5.244 5.653 1.00 0.00 H new ATOM 0 HB THR A 22 -8.868 3.029 6.862 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.789 2.165 7.407 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.865 1.691 5.049 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.713 3.105 4.378 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.938 3.108 4.501 1.00 0.00 H new