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 -178:sc= 0 (180deg=-0.000993) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -149:sc= -3.94! USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.805 -2.574 14.254 1.00 0.00 N ATOM 79 CA CYS A 7 -3.703 -1.431 14.231 1.00 0.00 C ATOM 80 C CYS A 7 -4.909 -1.751 15.117 1.00 0.00 C ATOM 81 O CYS A 7 -4.982 -2.827 15.709 1.00 0.00 O ATOM 82 CB CYS A 7 -4.122 -1.070 12.804 1.00 0.00 C ATOM 83 SG CYS A 7 -2.772 -0.434 11.746 1.00 0.00 S ATOM 0 HA CYS A 7 -3.189 -0.553 14.622 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.549 -1.954 12.331 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.912 -0.320 12.851 1.00 0.00 H new ATOM 88 N LEU A 8 -5.825 -0.796 15.180 1.00 0.00 N ATOM 89 CA LEU A 8 -7.024 -0.962 15.984 1.00 0.00 C ATOM 90 C LEU A 8 -8.084 -1.699 15.164 1.00 0.00 C ATOM 91 O LEU A 8 -8.581 -2.744 15.583 1.00 0.00 O ATOM 92 CB LEU A 8 -7.497 0.389 16.526 1.00 0.00 C ATOM 93 CG LEU A 8 -8.840 0.385 17.258 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.787 -0.510 18.497 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.283 1.809 17.599 1.00 0.00 C ATOM 0 H LEU A 8 -5.761 0.095 14.688 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.813 -1.576 16.860 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.736 0.772 17.206 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.562 1.090 15.693 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.591 -0.035 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.755 -0.495 18.999 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.549 -1.531 18.198 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.019 -0.143 19.178 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.241 1.778 18.119 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.537 2.278 18.240 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.387 2.387 16.681 1.00 0.00 H new ATOM 107 N ALA A 9 -8.400 -1.128 14.011 1.00 0.00 N ATOM 108 CA ALA A 9 -9.391 -1.719 13.129 1.00 0.00 C ATOM 109 C ALA A 9 -9.893 -0.657 12.148 1.00 0.00 C ATOM 110 O ALA A 9 -10.781 0.127 12.477 1.00 0.00 O ATOM 111 CB ALA A 9 -10.524 -2.321 13.965 1.00 0.00 C ATOM 0 H ALA A 9 -7.986 -0.261 13.667 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.951 -2.527 12.544 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.268 -2.765 13.304 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.121 -3.089 14.625 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.991 -1.538 14.563 1.00 0.00 H new ATOM 117 N GLY A 10 -9.299 -0.667 10.963 1.00 0.00 N ATOM 118 CA GLY A 10 -9.675 0.286 9.931 1.00 0.00 C ATOM 119 C GLY A 10 -8.469 1.119 9.491 1.00 0.00 C ATOM 120 O GLY A 10 -8.367 1.501 8.326 1.00 0.00 O ATOM 0 H GLY A 10 -8.561 -1.318 10.695 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.088 -0.245 9.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.459 0.944 10.306 1.00 0.00 H new ATOM 124 N TYR A 11 -7.588 1.377 10.445 1.00 0.00 N ATOM 125 CA TYR A 11 -6.393 2.157 10.170 1.00 0.00 C ATOM 126 C TYR A 11 -5.462 1.415 9.209 1.00 0.00 C ATOM 127 O TYR A 11 -5.542 0.194 9.080 1.00 0.00 O ATOM 128 CB TYR A 11 -5.684 2.333 11.514 1.00 0.00 C ATOM 129 CG TYR A 11 -6.444 3.215 12.508 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.409 2.662 13.324 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.163 4.564 12.586 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.123 3.492 14.258 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.879 5.394 13.521 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.822 4.817 14.311 1.00 0.00 C ATOM 135 OH TYR A 11 -8.497 5.601 15.193 1.00 0.00 O ATOM 0 H TYR A 11 -7.677 1.060 11.410 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.655 3.109 9.708 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.527 1.352 11.961 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.699 2.766 11.340 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.629 1.606 13.262 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.407 4.997 11.947 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.881 3.072 14.902 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.671 6.451 13.592 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.177 6.524 15.121 1.00 0.00 H new ATOM 145 N MET A 12 -4.600 2.183 8.559 1.00 0.00 N ATOM 146 CA MET A 12 -3.655 1.613 7.614 1.00 0.00 C ATOM 147 C MET A 12 -2.217 1.777 8.111 1.00 0.00 C ATOM 148 O MET A 12 -1.946 2.609 8.975 1.00 0.00 O ATOM 149 CB MET A 12 -3.808 2.305 6.258 1.00 0.00 C ATOM 150 CG MET A 12 -3.722 3.825 6.405 1.00 0.00 C ATOM 151 SD MET A 12 -3.538 4.585 4.800 1.00 0.00 S ATOM 152 CE MET A 12 -2.739 6.110 5.269 1.00 0.00 C ATOM 0 H MET A 12 -4.536 3.195 8.668 1.00 0.00 H new ATOM 0 HA MET A 12 -3.867 0.548 7.515 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.030 1.957 5.579 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.765 2.033 5.813 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.620 4.203 6.894 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.877 4.090 7.041 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.582 6.726 4.383 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.369 6.648 5.978 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.778 5.889 5.733 1.00 0.00 H new ATOM 162 N ARG A 13 -1.333 0.970 7.542 1.00 0.00 N ATOM 163 CA ARG A 13 0.071 1.016 7.916 1.00 0.00 C ATOM 164 C ARG A 13 0.881 1.754 6.847 1.00 0.00 C ATOM 165 O ARG A 13 1.112 1.223 5.762 1.00 0.00 O ATOM 166 CB ARG A 13 0.639 -0.393 8.095 1.00 0.00 C ATOM 167 CG ARG A 13 1.607 -0.448 9.279 1.00 0.00 C ATOM 168 CD ARG A 13 1.002 -1.232 10.445 1.00 0.00 C ATOM 169 NE ARG A 13 1.037 -2.682 10.151 1.00 0.00 N ATOM 170 CZ ARG A 13 2.163 -3.402 10.055 1.00 0.00 C ATOM 171 NH1 ARG A 13 3.353 -2.811 10.228 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.099 -4.713 9.785 1.00 0.00 N ATOM 0 H ARG A 13 -1.561 0.281 6.825 1.00 0.00 H new ATOM 0 HA ARG A 13 0.145 1.548 8.864 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.175 -1.100 8.254 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.154 -0.699 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.542 -0.915 8.968 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.849 0.564 9.603 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.556 -1.024 11.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.026 -0.912 10.615 1.00 0.00 H new ATOM 0 HE ARG A 13 0.148 -3.163 10.013 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.402 -1.813 10.433 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.210 -3.359 10.155 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.193 -5.163 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.956 -5.261 9.712 1.00 0.00 H new ATOM 186 N THR A 14 1.289 2.966 7.192 1.00 0.00 N ATOM 187 CA THR A 14 2.067 3.782 6.276 1.00 0.00 C ATOM 188 C THR A 14 3.362 3.064 5.891 1.00 0.00 C ATOM 189 O THR A 14 3.426 1.836 5.916 1.00 0.00 O ATOM 190 CB THR A 14 2.301 5.142 6.936 1.00 0.00 C ATOM 191 OG1 THR A 14 3.190 4.858 8.012 1.00 0.00 O ATOM 192 CG2 THR A 14 1.045 5.682 7.623 1.00 0.00 C ATOM 0 H THR A 14 1.095 3.403 8.093 1.00 0.00 H new ATOM 0 HA THR A 14 1.532 3.946 5.341 1.00 0.00 H new ATOM 0 HB THR A 14 2.640 5.856 6.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.396 5.686 8.493 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.265 6.649 8.075 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.249 5.798 6.887 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.725 4.984 8.397 1.00 0.00 H new ATOM 200 N ALA A 15 4.361 3.860 5.542 1.00 0.00 N ATOM 201 CA ALA A 15 5.651 3.315 5.152 1.00 0.00 C ATOM 202 C ALA A 15 6.581 3.297 6.366 1.00 0.00 C ATOM 203 O ALA A 15 7.758 2.959 6.247 1.00 0.00 O ATOM 204 CB ALA A 15 6.222 4.135 3.993 1.00 0.00 C ATOM 0 H ALA A 15 4.304 4.878 5.521 1.00 0.00 H new ATOM 0 HA ALA A 15 5.544 2.288 4.804 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.189 3.727 3.700 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.538 4.092 3.145 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.346 5.171 4.307 1.00 0.00 H new ATOM 210 N ASP A 16 6.018 3.665 7.508 1.00 0.00 N ATOM 211 CA ASP A 16 6.782 3.697 8.743 1.00 0.00 C ATOM 212 C ASP A 16 6.195 2.682 9.726 1.00 0.00 C ATOM 213 O ASP A 16 6.806 2.379 10.750 1.00 0.00 O ATOM 214 CB ASP A 16 6.718 5.079 9.395 1.00 0.00 C ATOM 215 CG ASP A 16 8.069 5.657 9.821 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.713 6.290 8.956 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.428 5.453 11.000 1.00 0.00 O ATOM 0 H ASP A 16 5.041 3.944 7.603 1.00 0.00 H new ATOM 0 HA ASP A 16 7.819 3.459 8.505 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.247 5.772 8.697 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.072 5.021 10.271 1.00 0.00 H new ATOM 222 N GLY A 17 5.016 2.185 9.381 1.00 0.00 N ATOM 223 CA GLY A 17 4.341 1.211 10.220 1.00 0.00 C ATOM 224 C GLY A 17 3.320 1.890 11.136 1.00 0.00 C ATOM 225 O GLY A 17 2.592 1.218 11.865 1.00 0.00 O ATOM 0 H GLY A 17 4.512 2.439 8.532 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.839 0.473 9.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.074 0.674 10.822 1.00 0.00 H new ATOM 229 N ARG A 18 3.301 3.213 11.069 1.00 0.00 N ATOM 230 CA ARG A 18 2.383 3.990 11.883 1.00 0.00 C ATOM 231 C ARG A 18 0.944 3.783 11.405 1.00 0.00 C ATOM 232 O ARG A 18 0.582 4.209 10.310 1.00 0.00 O ATOM 233 CB ARG A 18 2.722 5.481 11.825 1.00 0.00 C ATOM 234 CG ARG A 18 4.192 5.722 12.173 1.00 0.00 C ATOM 235 CD ARG A 18 4.699 7.021 11.541 1.00 0.00 C ATOM 236 NE ARG A 18 4.870 8.057 12.583 1.00 0.00 N ATOM 237 CZ ARG A 18 5.965 8.181 13.347 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.991 7.333 13.190 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.033 9.151 14.268 1.00 0.00 N ATOM 0 H ARG A 18 3.907 3.766 10.463 1.00 0.00 H new ATOM 0 HA ARG A 18 2.481 3.646 12.913 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.513 5.867 10.827 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.085 6.030 12.519 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.310 5.770 13.256 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.795 4.884 11.823 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.648 6.843 11.035 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.994 7.367 10.785 1.00 0.00 H new ATOM 0 HE ARG A 18 4.107 8.718 12.729 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.939 6.593 12.489 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.824 7.427 13.771 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.252 9.796 14.388 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.866 9.245 14.849 1.00 0.00 H new ATOM 253 N CYS A 19 0.161 3.128 12.252 1.00 0.00 N ATOM 254 CA CYS A 19 -1.230 2.858 11.928 1.00 0.00 C ATOM 255 C CYS A 19 -1.955 4.196 11.776 1.00 0.00 C ATOM 256 O CYS A 19 -2.323 4.824 12.769 1.00 0.00 O ATOM 257 CB CYS A 19 -1.892 1.966 12.980 1.00 0.00 C ATOM 258 SG CYS A 19 -1.256 0.251 13.041 1.00 0.00 S ATOM 0 H CYS A 19 0.464 2.777 13.161 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.288 2.306 10.990 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.758 2.423 13.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.964 1.934 12.787 1.00 0.00 H new ATOM 263 N LYS A 20 -2.139 4.595 10.527 1.00 0.00 N ATOM 264 CA LYS A 20 -2.815 5.847 10.232 1.00 0.00 C ATOM 265 C LYS A 20 -4.280 5.563 9.894 1.00 0.00 C ATOM 266 O LYS A 20 -4.649 4.421 9.624 1.00 0.00 O ATOM 267 CB LYS A 20 -2.069 6.614 9.138 1.00 0.00 C ATOM 268 CG LYS A 20 -1.649 8.000 9.630 1.00 0.00 C ATOM 269 CD LYS A 20 -0.186 8.002 10.079 1.00 0.00 C ATOM 270 CE LYS A 20 0.495 9.325 9.722 1.00 0.00 C ATOM 271 NZ LYS A 20 0.835 10.080 10.948 1.00 0.00 N ATOM 0 H LYS A 20 -1.832 4.073 9.706 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.809 6.498 11.106 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.188 6.051 8.830 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.706 6.714 8.259 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.790 8.731 8.834 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.288 8.305 10.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.132 7.840 11.156 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.345 7.176 9.605 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.399 9.131 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.164 9.922 9.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.296 10.975 10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.033 10.281 11.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.481 9.515 11.535 1.00 0.00 H new ATOM 285 N PRO A 21 -5.098 6.649 9.919 1.00 0.00 N ATOM 286 CA PRO A 21 -6.513 6.528 9.617 1.00 0.00 C ATOM 287 C PRO A 21 -6.740 6.350 8.114 1.00 0.00 C ATOM 288 O PRO A 21 -6.042 6.954 7.301 1.00 0.00 O ATOM 289 CB PRO A 21 -7.142 7.799 10.164 1.00 0.00 C ATOM 290 CG PRO A 21 -6.002 8.788 10.336 1.00 0.00 C ATOM 291 CD PRO A 21 -4.697 8.017 10.234 1.00 0.00 C ATOM 0 HA PRO A 21 -6.966 5.647 10.071 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.896 8.187 9.479 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.642 7.610 11.114 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.049 9.562 9.570 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.074 9.290 11.301 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.053 8.430 9.457 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.137 8.060 11.168 1.00 0.00 H new ATOM 299 N THR A 22 -7.718 5.516 7.790 1.00 0.00 N ATOM 300 CA THR A 22 -8.045 5.250 6.400 1.00 0.00 C ATOM 301 C THR A 22 -9.555 5.353 6.178 1.00 0.00 C ATOM 302 O THR A 22 -10.048 5.061 5.090 1.00 0.00 O ATOM 303 CB THR A 22 -7.469 3.880 6.032 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.224 4.182 5.411 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.275 3.182 4.935 1.00 0.00 C ATOM 0 H THR A 22 -8.294 5.016 8.467 1.00 0.00 H new ATOM 0 HA THR A 22 -7.599 5.994 5.740 1.00 0.00 H new ATOM 0 HB THR A 22 -7.441 3.248 6.919 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.021 3.500 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.824 2.215 4.712 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.300 3.035 5.275 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.276 3.798 4.036 1.00 0.00 H new