USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 12 MET CE :methyl -170:sc=-0.00388 (180deg=-0.099) USER MOD Single : A 14 THR OG1 : rot 160:sc= -0.227 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.694 6.101 -3.658 1.00 0.00 N ATOM 77 CA CYS A 7 2.866 4.864 -3.757 1.00 0.00 C ATOM 78 C CYS A 7 1.901 4.953 -4.942 1.00 0.00 C ATOM 79 O CYS A 7 1.664 6.013 -5.486 1.00 0.00 O ATOM 80 CB CYS A 7 2.090 4.806 -2.440 1.00 0.00 C ATOM 81 SG CYS A 7 3.233 4.536 -1.060 1.00 0.00 S ATOM 0 HA CYS A 7 3.476 3.975 -3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.540 5.735 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.354 4.002 -2.477 1.00 0.00 H new ATOM 86 N ALA A 8 1.340 3.843 -5.341 1.00 0.00 N ATOM 87 CA ALA A 8 0.388 3.858 -6.489 1.00 0.00 C ATOM 88 C ALA A 8 -0.963 4.425 -6.048 1.00 0.00 C ATOM 89 O ALA A 8 -1.094 4.982 -4.975 1.00 0.00 O ATOM 90 CB ALA A 8 0.249 2.394 -6.910 1.00 0.00 C ATOM 0 H ALA A 8 1.500 2.927 -4.922 1.00 0.00 H new ATOM 0 HA ALA A 8 0.740 4.483 -7.310 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.438 2.322 -7.753 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.224 2.005 -7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.138 1.810 -6.075 1.00 0.00 H new ATOM 96 N THR A 9 -1.967 4.291 -6.872 1.00 0.00 N ATOM 97 CA THR A 9 -3.318 4.824 -6.516 1.00 0.00 C ATOM 98 C THR A 9 -3.625 4.581 -5.031 1.00 0.00 C ATOM 99 O THR A 9 -3.243 5.356 -4.177 1.00 0.00 O ATOM 100 CB THR A 9 -4.305 4.061 -7.408 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.592 4.083 -6.809 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.850 2.607 -7.581 1.00 0.00 C ATOM 0 H THR A 9 -1.911 3.833 -7.782 1.00 0.00 H new ATOM 0 HA THR A 9 -3.382 5.901 -6.673 1.00 0.00 H new ATOM 0 HB THR A 9 -4.342 4.539 -8.387 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.226 3.598 -7.377 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.560 2.077 -8.216 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.863 2.587 -8.044 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.803 2.122 -6.606 1.00 0.00 H new ATOM 110 N GLY A 10 -4.314 3.518 -4.715 1.00 0.00 N ATOM 111 CA GLY A 10 -4.639 3.242 -3.286 1.00 0.00 C ATOM 112 C GLY A 10 -3.585 2.307 -2.696 1.00 0.00 C ATOM 113 O GLY A 10 -3.897 1.250 -2.189 1.00 0.00 O ATOM 0 H GLY A 10 -4.665 2.831 -5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.670 4.174 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.627 2.789 -3.208 1.00 0.00 H new ATOM 117 N PHE A 11 -2.339 2.692 -2.758 1.00 0.00 N ATOM 118 CA PHE A 11 -1.253 1.857 -2.221 1.00 0.00 C ATOM 119 C PHE A 11 -0.883 2.356 -0.819 1.00 0.00 C ATOM 120 O PHE A 11 -0.504 3.497 -0.640 1.00 0.00 O ATOM 121 CB PHE A 11 -0.121 2.139 -3.197 1.00 0.00 C ATOM 122 CG PHE A 11 0.069 1.006 -4.190 1.00 0.00 C ATOM 123 CD1 PHE A 11 -0.975 0.632 -5.048 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.306 0.355 -4.282 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.779 -0.391 -5.987 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.500 -0.661 -5.225 1.00 0.00 C ATOM 127 CZ PHE A 11 0.458 -1.034 -6.077 1.00 0.00 C ATOM 0 H PHE A 11 -2.032 3.573 -3.170 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.496 0.798 -2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.329 3.063 -3.737 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.805 2.295 -2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.930 1.132 -4.986 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.113 0.638 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.586 -0.683 -6.642 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.457 -1.157 -5.294 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.608 -1.818 -6.804 1.00 0.00 H new ATOM 137 N MET A 12 -0.997 1.524 0.177 1.00 0.00 N ATOM 138 CA MET A 12 -0.660 1.967 1.560 1.00 0.00 C ATOM 139 C MET A 12 0.747 1.503 1.937 1.00 0.00 C ATOM 140 O MET A 12 1.111 0.360 1.739 1.00 0.00 O ATOM 141 CB MET A 12 -1.705 1.297 2.452 1.00 0.00 C ATOM 142 CG MET A 12 -2.065 2.231 3.609 1.00 0.00 C ATOM 143 SD MET A 12 -0.868 2.018 4.950 1.00 0.00 S ATOM 144 CE MET A 12 -0.368 3.751 5.086 1.00 0.00 C ATOM 0 H MET A 12 -1.309 0.556 0.095 1.00 0.00 H new ATOM 0 HA MET A 12 -0.671 3.052 1.662 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.596 1.061 1.871 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.318 0.355 2.839 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.065 3.266 3.268 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.071 2.013 3.967 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.501 3.829 5.739 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.115 4.135 4.098 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.189 4.335 5.503 1.00 0.00 H new ATOM 154 N ARG A 13 1.544 2.385 2.476 1.00 0.00 N ATOM 155 CA ARG A 13 2.931 2.000 2.864 1.00 0.00 C ATOM 156 C ARG A 13 2.903 0.836 3.858 1.00 0.00 C ATOM 157 O ARG A 13 2.255 0.898 4.884 1.00 0.00 O ATOM 158 CB ARG A 13 3.521 3.249 3.517 1.00 0.00 C ATOM 159 CG ARG A 13 5.018 3.325 3.209 1.00 0.00 C ATOM 160 CD ARG A 13 5.220 3.465 1.699 1.00 0.00 C ATOM 161 NE ARG A 13 6.057 4.686 1.536 1.00 0.00 N ATOM 162 CZ ARG A 13 7.341 4.574 1.336 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.785 4.044 0.229 1.00 0.00 N ATOM 164 NH2 ARG A 13 8.182 4.990 2.243 1.00 0.00 N ATOM 0 H ARG A 13 1.295 3.356 2.665 1.00 0.00 H new ATOM 0 HA ARG A 13 3.520 1.670 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.016 4.140 3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.361 3.219 4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.464 4.174 3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.521 2.429 3.573 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.716 2.588 1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.267 3.567 1.181 1.00 0.00 H new ATOM 0 HE ARG A 13 5.626 5.610 1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.128 3.718 -0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.789 3.956 0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.835 5.403 3.109 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.186 4.902 2.086 1.00 0.00 H new ATOM 178 N THR A 14 3.606 -0.223 3.563 1.00 0.00 N ATOM 179 CA THR A 14 3.623 -1.389 4.491 1.00 0.00 C ATOM 180 C THR A 14 4.760 -1.234 5.503 1.00 0.00 C ATOM 181 O THR A 14 5.778 -0.636 5.217 1.00 0.00 O ATOM 182 CB THR A 14 3.860 -2.607 3.597 1.00 0.00 C ATOM 183 OG1 THR A 14 5.172 -2.548 3.055 1.00 0.00 O ATOM 184 CG2 THR A 14 2.835 -2.614 2.462 1.00 0.00 C ATOM 0 H THR A 14 4.169 -0.331 2.720 1.00 0.00 H new ATOM 0 HA THR A 14 2.698 -1.480 5.060 1.00 0.00 H new ATOM 0 HB THR A 14 3.753 -3.518 4.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.444 -3.442 2.759 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.004 -3.482 1.825 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.829 -2.661 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.940 -1.704 1.871 1.00 0.00 H new ATOM 192 N ALA A 15 4.586 -1.765 6.684 1.00 0.00 N ATOM 193 CA ALA A 15 5.646 -1.650 7.728 1.00 0.00 C ATOM 194 C ALA A 15 7.032 -1.895 7.125 1.00 0.00 C ATOM 195 O ALA A 15 8.020 -1.355 7.580 1.00 0.00 O ATOM 196 CB ALA A 15 5.310 -2.736 8.750 1.00 0.00 C ATOM 0 H ALA A 15 3.751 -2.276 6.972 1.00 0.00 H new ATOM 0 HA ALA A 15 5.672 -0.656 8.174 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.045 -2.719 9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.317 -2.554 9.162 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.327 -3.711 8.264 1.00 0.00 H new ATOM 202 N ASP A 16 7.114 -2.706 6.110 1.00 0.00 N ATOM 203 CA ASP A 16 8.440 -2.984 5.487 1.00 0.00 C ATOM 204 C ASP A 16 8.944 -1.742 4.748 1.00 0.00 C ATOM 205 O ASP A 16 10.101 -1.644 4.391 1.00 0.00 O ATOM 206 CB ASP A 16 8.185 -4.127 4.504 1.00 0.00 C ATOM 207 CG ASP A 16 9.107 -5.302 4.838 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.213 -5.053 5.288 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.689 -6.431 4.638 1.00 0.00 O ATOM 0 H ASP A 16 6.323 -3.189 5.684 1.00 0.00 H new ATOM 0 HA ASP A 16 9.198 -3.245 6.225 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.143 -4.442 4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.363 -3.790 3.483 1.00 0.00 H new ATOM 214 N GLY A 17 8.080 -0.794 4.514 1.00 0.00 N ATOM 215 CA GLY A 17 8.500 0.442 3.796 1.00 0.00 C ATOM 216 C GLY A 17 8.168 0.292 2.313 1.00 0.00 C ATOM 217 O GLY A 17 8.956 0.631 1.451 1.00 0.00 O ATOM 0 H GLY A 17 7.098 -0.822 4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.988 1.311 4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.569 0.609 3.928 1.00 0.00 H new ATOM 221 N ARG A 18 7.009 -0.222 2.005 1.00 0.00 N ATOM 222 CA ARG A 18 6.635 -0.403 0.572 1.00 0.00 C ATOM 223 C ARG A 18 5.184 0.021 0.332 1.00 0.00 C ATOM 224 O ARG A 18 4.364 0.003 1.226 1.00 0.00 O ATOM 225 CB ARG A 18 6.800 -1.899 0.313 1.00 0.00 C ATOM 226 CG ARG A 18 8.154 -2.363 0.854 1.00 0.00 C ATOM 227 CD ARG A 18 8.275 -3.881 0.696 1.00 0.00 C ATOM 228 NE ARG A 18 8.909 -4.080 -0.637 1.00 0.00 N ATOM 229 CZ ARG A 18 9.213 -5.283 -1.042 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.385 -5.786 -0.768 1.00 0.00 N ATOM 231 NH2 ARG A 18 8.344 -5.982 -1.720 1.00 0.00 N ATOM 0 H ARG A 18 6.306 -0.524 2.680 1.00 0.00 H new ATOM 0 HA ARG A 18 7.251 0.205 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.994 -2.453 0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.734 -2.104 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.962 -1.865 0.317 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.252 -2.087 1.904 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.883 -4.313 1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.298 -4.362 0.744 1.00 0.00 H new ATOM 0 HE ARG A 18 9.106 -3.276 -1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.063 -5.239 -0.238 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.623 -6.726 -1.084 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.428 -5.588 -1.933 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.581 -6.922 -2.037 1.00 0.00 H new ATOM 245 N CYS A 19 4.862 0.398 -0.874 1.00 0.00 N ATOM 246 CA CYS A 19 3.472 0.822 -1.187 1.00 0.00 C ATOM 247 C CYS A 19 2.639 -0.387 -1.627 1.00 0.00 C ATOM 248 O CYS A 19 2.928 -1.021 -2.623 1.00 0.00 O ATOM 249 CB CYS A 19 3.641 1.812 -2.336 1.00 0.00 C ATOM 250 SG CYS A 19 4.607 3.235 -1.769 1.00 0.00 S ATOM 0 H CYS A 19 5.509 0.430 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 19 2.955 1.260 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.142 1.330 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.665 2.141 -2.694 1.00 0.00 H new ATOM 255 N LYS A 20 1.606 -0.708 -0.898 1.00 0.00 N ATOM 256 CA LYS A 20 0.756 -1.872 -1.280 1.00 0.00 C ATOM 257 C LYS A 20 -0.695 -1.422 -1.468 1.00 0.00 C ATOM 258 O LYS A 20 -1.249 -0.752 -0.624 1.00 0.00 O ATOM 259 CB LYS A 20 0.871 -2.849 -0.110 1.00 0.00 C ATOM 260 CG LYS A 20 0.618 -4.272 -0.609 1.00 0.00 C ATOM 261 CD LYS A 20 1.459 -5.259 0.203 1.00 0.00 C ATOM 262 CE LYS A 20 0.830 -6.652 0.124 1.00 0.00 C ATOM 263 NZ LYS A 20 1.120 -7.283 1.443 1.00 0.00 N ATOM 0 H LYS A 20 1.313 -0.215 -0.054 1.00 0.00 H new ATOM 0 HA LYS A 20 1.072 -2.327 -2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.862 -2.780 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.150 -2.591 0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.440 -4.518 -0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.871 -4.347 -1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.479 -5.287 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.519 -4.934 1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.243 -6.591 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.258 -7.232 -0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.719 -8.242 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.149 -7.335 1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.694 -6.713 2.202 1.00 0.00 H new ATOM 277 N PRO A 21 -1.267 -1.808 -2.574 1.00 0.00 N ATOM 278 CA PRO A 21 -2.665 -1.431 -2.873 1.00 0.00 C ATOM 279 C PRO A 21 -3.651 -2.172 -1.977 1.00 0.00 C ATOM 280 O PRO A 21 -3.596 -3.374 -1.814 1.00 0.00 O ATOM 281 CB PRO A 21 -2.840 -1.777 -4.345 1.00 0.00 C ATOM 282 CG PRO A 21 -1.779 -2.789 -4.650 1.00 0.00 C ATOM 283 CD PRO A 21 -0.677 -2.633 -3.629 1.00 0.00 C ATOM 0 HA PRO A 21 -2.865 -0.377 -2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.834 -2.181 -4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.729 -0.892 -4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.192 -3.797 -4.614 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.389 -2.641 -5.657 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.354 -3.600 -3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.201 -2.154 -4.063 1.00 0.00 H new ATOM 291 N THR A 22 -4.546 -1.433 -1.385 1.00 0.00 N ATOM 292 CA THR A 22 -5.555 -2.032 -0.471 1.00 0.00 C ATOM 293 C THR A 22 -6.676 -2.693 -1.278 1.00 0.00 C ATOM 294 O THR A 22 -7.447 -3.477 -0.763 1.00 0.00 O ATOM 295 CB THR A 22 -6.099 -0.844 0.333 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.070 -0.159 -0.445 1.00 0.00 O ATOM 297 CG2 THR A 22 -4.958 0.120 0.685 1.00 0.00 C ATOM 0 H THR A 22 -4.621 -0.422 -1.498 1.00 0.00 H new ATOM 0 HA THR A 22 -5.131 -2.805 0.170 1.00 0.00 H new ATOM 0 HB THR A 22 -6.552 -1.211 1.254 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.422 0.600 0.065 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.354 0.960 1.256 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.210 -0.403 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.498 0.489 -0.232 1.00 0.00 H new