USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 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 -171:sc= 0 (180deg=-0.0087) USER MOD Single : A 14 THR OG1 : rot -97:sc= 0.144 USER MOD Single : A 20 LYS NZ :NH3+ -112:sc= -0.256 (180deg=-0.685) USER MOD Single : A 22 THR OG1 : rot 158:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.971 -2.787 14.220 1.00 0.00 N ATOM 79 CA CYS A 7 -3.808 -1.600 14.207 1.00 0.00 C ATOM 80 C CYS A 7 -5.030 -1.865 15.089 1.00 0.00 C ATOM 81 O CYS A 7 -5.209 -2.973 15.592 1.00 0.00 O ATOM 82 CB CYS A 7 -4.207 -1.205 12.784 1.00 0.00 C ATOM 83 SG CYS A 7 -2.849 -0.516 11.769 1.00 0.00 S ATOM 0 HA CYS A 7 -3.249 -0.753 14.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.611 -2.082 12.278 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.010 -0.470 12.838 1.00 0.00 H new ATOM 88 N LEU A 8 -5.838 -0.828 15.252 1.00 0.00 N ATOM 89 CA LEU A 8 -7.038 -0.934 16.064 1.00 0.00 C ATOM 90 C LEU A 8 -8.146 -1.599 15.246 1.00 0.00 C ATOM 91 O LEU A 8 -8.705 -2.614 15.661 1.00 0.00 O ATOM 92 CB LEU A 8 -7.426 0.434 16.627 1.00 0.00 C ATOM 93 CG LEU A 8 -8.764 0.500 17.368 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.786 -0.475 18.547 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.080 1.933 17.803 1.00 0.00 C ATOM 0 H LEU A 8 -5.685 0.090 14.835 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.856 -1.570 16.930 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.640 0.761 17.308 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.453 1.149 15.805 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.551 0.192 16.680 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.747 -0.408 19.056 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.639 -1.491 18.182 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.988 -0.221 19.244 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.036 1.952 18.327 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.295 2.293 18.468 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.135 2.576 16.925 1.00 0.00 H new ATOM 107 N ALA A 9 -8.432 -1.002 14.099 1.00 0.00 N ATOM 108 CA ALA A 9 -9.463 -1.523 13.218 1.00 0.00 C ATOM 109 C ALA A 9 -9.893 -0.430 12.239 1.00 0.00 C ATOM 110 O ALA A 9 -10.629 0.483 12.606 1.00 0.00 O ATOM 111 CB ALA A 9 -10.631 -2.048 14.056 1.00 0.00 C ATOM 0 H ALA A 9 -7.967 -0.161 13.759 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.080 -2.358 12.631 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.405 -2.439 13.396 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.279 -2.843 14.713 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.042 -1.236 14.656 1.00 0.00 H new ATOM 117 N GLY A 10 -9.414 -0.560 11.010 1.00 0.00 N ATOM 118 CA GLY A 10 -9.740 0.406 9.974 1.00 0.00 C ATOM 119 C GLY A 10 -8.495 1.178 9.535 1.00 0.00 C ATOM 120 O GLY A 10 -8.359 1.528 8.362 1.00 0.00 O ATOM 0 H GLY A 10 -8.803 -1.319 10.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.175 -0.107 9.117 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.492 1.102 10.344 1.00 0.00 H new ATOM 124 N TYR A 11 -7.618 1.423 10.497 1.00 0.00 N ATOM 125 CA TYR A 11 -6.389 2.148 10.224 1.00 0.00 C ATOM 126 C TYR A 11 -5.507 1.379 9.238 1.00 0.00 C ATOM 127 O TYR A 11 -5.634 0.164 9.102 1.00 0.00 O ATOM 128 CB TYR A 11 -5.659 2.260 11.563 1.00 0.00 C ATOM 129 CG TYR A 11 -6.365 3.151 12.586 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.374 4.522 12.417 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.994 2.587 13.676 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.039 5.361 13.379 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.660 3.427 14.638 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.649 4.773 14.442 1.00 0.00 C ATOM 135 OH TYR A 11 -8.278 5.566 15.351 1.00 0.00 O ATOM 0 H TYR A 11 -7.734 1.132 11.468 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.607 3.121 9.784 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.542 1.262 11.986 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.657 2.651 11.387 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.882 4.964 11.563 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.987 1.515 13.808 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.053 6.434 13.259 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.157 2.998 15.496 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.670 5.009 16.056 1.00 0.00 H new ATOM 145 N MET A 12 -4.632 2.121 8.574 1.00 0.00 N ATOM 146 CA MET A 12 -3.729 1.524 7.603 1.00 0.00 C ATOM 147 C MET A 12 -2.276 1.624 8.075 1.00 0.00 C ATOM 148 O MET A 12 -1.973 2.354 9.016 1.00 0.00 O ATOM 149 CB MET A 12 -3.881 2.238 6.259 1.00 0.00 C ATOM 150 CG MET A 12 -3.668 3.745 6.412 1.00 0.00 C ATOM 151 SD MET A 12 -3.733 4.536 4.812 1.00 0.00 S ATOM 152 CE MET A 12 -2.944 6.089 5.202 1.00 0.00 C ATOM 0 H MET A 12 -4.529 3.129 8.689 1.00 0.00 H new ATOM 0 HA MET A 12 -3.985 0.470 7.494 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.161 1.836 5.546 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.874 2.047 5.852 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.433 4.164 7.066 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.705 3.939 6.884 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.043 6.770 4.356 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.419 6.528 6.079 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.888 5.918 5.409 1.00 0.00 H new ATOM 162 N ARG A 13 -1.417 0.877 7.396 1.00 0.00 N ATOM 163 CA ARG A 13 -0.004 0.871 7.733 1.00 0.00 C ATOM 164 C ARG A 13 0.789 1.692 6.715 1.00 0.00 C ATOM 165 O ARG A 13 0.978 1.263 5.577 1.00 0.00 O ATOM 166 CB ARG A 13 0.548 -0.556 7.767 1.00 0.00 C ATOM 167 CG ARG A 13 -0.173 -1.398 8.823 1.00 0.00 C ATOM 168 CD ARG A 13 0.809 -1.910 9.879 1.00 0.00 C ATOM 169 NE ARG A 13 0.408 -3.263 10.327 1.00 0.00 N ATOM 170 CZ ARG A 13 1.086 -3.986 11.230 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.200 -3.491 11.785 1.00 0.00 N ATOM 172 NH2 ARG A 13 0.648 -5.204 11.577 1.00 0.00 N ATOM 0 H ARG A 13 -1.672 0.273 6.615 1.00 0.00 H new ATOM 0 HA ARG A 13 0.102 1.314 8.723 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.432 -1.018 6.787 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.616 -0.532 7.983 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.949 -0.801 9.302 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.670 -2.241 8.344 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.818 -1.938 9.467 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.831 -1.228 10.729 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.436 -3.670 9.924 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.533 -2.564 11.521 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.715 -4.041 12.472 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.201 -5.580 11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.163 -5.755 12.264 1.00 0.00 H new ATOM 186 N THR A 14 1.232 2.859 7.159 1.00 0.00 N ATOM 187 CA THR A 14 1.999 3.745 6.299 1.00 0.00 C ATOM 188 C THR A 14 3.343 3.109 5.941 1.00 0.00 C ATOM 189 O THR A 14 3.522 1.901 6.089 1.00 0.00 O ATOM 190 CB THR A 14 2.134 5.093 7.010 1.00 0.00 C ATOM 191 OG1 THR A 14 2.757 4.771 8.250 1.00 0.00 O ATOM 192 CG2 THR A 14 0.780 5.681 7.414 1.00 0.00 C ATOM 0 H THR A 14 1.075 3.212 8.103 1.00 0.00 H new ATOM 0 HA THR A 14 1.491 3.912 5.349 1.00 0.00 H new ATOM 0 HB THR A 14 2.655 5.796 6.359 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.074 4.692 8.948 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.933 6.637 7.914 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.168 5.831 6.524 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.273 4.994 8.091 1.00 0.00 H new ATOM 200 N ALA A 15 4.256 3.951 5.478 1.00 0.00 N ATOM 201 CA ALA A 15 5.578 3.486 5.098 1.00 0.00 C ATOM 202 C ALA A 15 6.514 3.580 6.305 1.00 0.00 C ATOM 203 O ALA A 15 7.719 3.371 6.179 1.00 0.00 O ATOM 204 CB ALA A 15 6.083 4.301 3.905 1.00 0.00 C ATOM 0 H ALA A 15 4.105 4.953 5.358 1.00 0.00 H new ATOM 0 HA ALA A 15 5.542 2.442 4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.075 3.952 3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.400 4.178 3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.134 5.355 4.180 1.00 0.00 H new ATOM 210 N ASP A 16 5.922 3.897 7.447 1.00 0.00 N ATOM 211 CA ASP A 16 6.686 4.023 8.676 1.00 0.00 C ATOM 212 C ASP A 16 6.260 2.924 9.652 1.00 0.00 C ATOM 213 O ASP A 16 6.992 2.600 10.586 1.00 0.00 O ATOM 214 CB ASP A 16 6.433 5.374 9.347 1.00 0.00 C ATOM 215 CG ASP A 16 7.495 6.441 9.075 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.678 6.049 8.966 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.102 7.623 8.981 1.00 0.00 O ATOM 0 H ASP A 16 4.922 4.070 7.547 1.00 0.00 H new ATOM 0 HA ASP A 16 7.743 3.938 8.425 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.466 5.752 9.015 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.362 5.220 10.424 1.00 0.00 H new ATOM 222 N GLY A 17 5.078 2.380 9.402 1.00 0.00 N ATOM 223 CA GLY A 17 4.545 1.324 10.247 1.00 0.00 C ATOM 224 C GLY A 17 3.547 1.886 11.262 1.00 0.00 C ATOM 225 O GLY A 17 2.994 1.142 12.071 1.00 0.00 O ATOM 0 H GLY A 17 4.474 2.651 8.626 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.056 0.571 9.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.361 0.826 10.771 1.00 0.00 H new ATOM 229 N ARG A 18 3.346 3.193 11.186 1.00 0.00 N ATOM 230 CA ARG A 18 2.424 3.862 12.088 1.00 0.00 C ATOM 231 C ARG A 18 0.987 3.715 11.583 1.00 0.00 C ATOM 232 O ARG A 18 0.626 4.282 10.553 1.00 0.00 O ATOM 233 CB ARG A 18 2.762 5.349 12.217 1.00 0.00 C ATOM 234 CG ARG A 18 4.249 5.549 12.518 1.00 0.00 C ATOM 235 CD ARG A 18 4.507 5.552 14.026 1.00 0.00 C ATOM 236 NE ARG A 18 5.873 5.056 14.306 1.00 0.00 N ATOM 237 CZ ARG A 18 6.201 3.759 14.380 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.263 2.819 14.195 1.00 0.00 N ATOM 239 NH2 ARG A 18 7.466 3.400 14.639 1.00 0.00 N ATOM 0 H ARG A 18 3.806 3.807 10.514 1.00 0.00 H new ATOM 0 HA ARG A 18 2.519 3.393 13.067 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.501 5.866 11.294 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.163 5.794 13.012 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.829 4.755 12.048 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.588 6.490 12.085 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.389 6.561 14.422 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.773 4.924 14.530 1.00 0.00 H new ATOM 0 HE ARG A 18 6.611 5.745 14.452 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.300 3.091 13.998 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.512 1.832 14.251 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.180 4.114 14.780 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.715 2.412 14.695 1.00 0.00 H new ATOM 253 N CYS A 19 0.206 2.951 12.333 1.00 0.00 N ATOM 254 CA CYS A 19 -1.183 2.722 11.975 1.00 0.00 C ATOM 255 C CYS A 19 -1.866 4.081 11.806 1.00 0.00 C ATOM 256 O CYS A 19 -2.155 4.761 12.790 1.00 0.00 O ATOM 257 CB CYS A 19 -1.898 1.849 13.008 1.00 0.00 C ATOM 258 SG CYS A 19 -1.323 0.113 13.073 1.00 0.00 S ATOM 0 H CYS A 19 0.509 2.483 13.187 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.232 2.172 11.035 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.769 2.297 13.993 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.966 1.856 12.792 1.00 0.00 H new ATOM 263 N LYS A 20 -2.104 4.437 10.552 1.00 0.00 N ATOM 264 CA LYS A 20 -2.750 5.702 10.243 1.00 0.00 C ATOM 265 C LYS A 20 -4.221 5.450 9.906 1.00 0.00 C ATOM 266 O LYS A 20 -4.639 4.303 9.754 1.00 0.00 O ATOM 267 CB LYS A 20 -1.984 6.438 9.142 1.00 0.00 C ATOM 268 CG LYS A 20 -1.262 7.665 9.703 1.00 0.00 C ATOM 269 CD LYS A 20 -0.615 8.481 8.582 1.00 0.00 C ATOM 270 CE LYS A 20 0.866 8.734 8.872 1.00 0.00 C ATOM 271 NZ LYS A 20 1.601 9.000 7.615 1.00 0.00 N ATOM 0 H LYS A 20 -1.861 3.872 9.738 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.731 6.362 11.110 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.260 5.764 8.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.675 6.745 8.357 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.969 8.289 10.250 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.499 7.349 10.414 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.718 7.951 7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.136 9.432 8.473 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.971 9.582 9.548 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.297 7.869 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.254 8.214 7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.925 9.090 6.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.141 9.884 7.709 1.00 0.00 H new ATOM 285 N PRO A 21 -4.983 6.569 9.796 1.00 0.00 N ATOM 286 CA PRO A 21 -6.399 6.482 9.480 1.00 0.00 C ATOM 287 C PRO A 21 -6.612 6.151 8.001 1.00 0.00 C ATOM 288 O PRO A 21 -5.843 6.589 7.147 1.00 0.00 O ATOM 289 CB PRO A 21 -6.974 7.833 9.874 1.00 0.00 C ATOM 290 CG PRO A 21 -5.789 8.781 9.961 1.00 0.00 C ATOM 291 CD PRO A 21 -4.521 7.943 9.969 1.00 0.00 C ATOM 0 HA PRO A 21 -6.901 5.678 10.018 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.698 8.179 9.136 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.496 7.772 10.829 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.787 9.468 9.115 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.851 9.388 10.864 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.846 8.238 9.165 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.974 8.062 10.904 1.00 0.00 H new ATOM 299 N THR A 22 -7.658 5.380 7.745 1.00 0.00 N ATOM 300 CA THR A 22 -7.981 4.985 6.385 1.00 0.00 C ATOM 301 C THR A 22 -9.203 5.756 5.881 1.00 0.00 C ATOM 302 O THR A 22 -9.728 5.463 4.807 1.00 0.00 O ATOM 303 CB THR A 22 -8.170 3.466 6.365 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.010 2.964 7.022 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.080 2.883 4.954 1.00 0.00 C ATOM 0 H THR A 22 -8.293 5.018 8.457 1.00 0.00 H new ATOM 0 HA THR A 22 -7.172 5.235 5.698 1.00 0.00 H new ATOM 0 HB THR A 22 -9.137 3.215 6.800 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.194 2.067 7.372 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.221 1.803 4.997 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.854 3.325 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.100 3.104 4.531 1.00 0.00 H new