USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 8 TYR OH : rot -32:sc= 0.568 USER MOD Single : A 20 TYR OH : rot 137:sc= 0.0975 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.621 -3.247 1.445 1.00 0.00 N ATOM 33 CA CYS A 3 -3.677 -2.100 2.343 1.00 0.00 C ATOM 34 C CYS A 3 -5.029 -1.401 2.179 1.00 0.00 C ATOM 35 O CYS A 3 -5.697 -1.603 1.165 1.00 0.00 O ATOM 36 CB CYS A 3 -2.529 -1.142 2.007 1.00 0.00 C ATOM 37 SG CYS A 3 -0.922 -1.578 2.722 1.00 0.00 S ATOM 0 HA CYS A 3 -3.572 -2.424 3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.424 -1.092 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.800 -0.143 2.347 1.00 0.00 H new ATOM 42 N PRO A 4 -5.452 -0.578 3.155 1.00 0.00 N ATOM 43 CA PRO A 4 -6.709 0.152 3.089 1.00 0.00 C ATOM 44 C PRO A 4 -6.717 1.180 1.953 1.00 0.00 C ATOM 45 O PRO A 4 -5.668 1.614 1.477 1.00 0.00 O ATOM 46 CB PRO A 4 -6.880 0.814 4.460 1.00 0.00 C ATOM 47 CG PRO A 4 -5.446 0.952 4.964 1.00 0.00 C ATOM 48 CD PRO A 4 -4.785 -0.313 4.422 1.00 0.00 C ATOM 0 HA PRO A 4 -7.540 -0.517 2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.373 1.783 4.380 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.485 0.202 5.130 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.967 1.855 4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.401 1.000 6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.714 -0.168 4.281 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.906 -1.147 5.113 1.00 0.00 H new ATOM 56 N ALA A 5 -7.931 1.552 1.529 1.00 0.00 N ATOM 57 CA ALA A 5 -8.194 2.400 0.375 1.00 0.00 C ATOM 58 C ALA A 5 -7.467 3.744 0.431 1.00 0.00 C ATOM 59 O ALA A 5 -7.035 4.234 -0.608 1.00 0.00 O ATOM 60 CB ALA A 5 -9.704 2.617 0.243 1.00 0.00 C ATOM 0 H ALA A 5 -8.785 1.256 2.003 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.804 1.883 -0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.906 3.252 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.200 1.655 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.083 3.099 1.144 1.00 0.00 H new ATOM 66 N VAL A 6 -7.335 4.337 1.625 1.00 0.00 N ATOM 67 CA VAL A 6 -6.723 5.646 1.830 1.00 0.00 C ATOM 68 C VAL A 6 -5.331 5.753 1.194 1.00 0.00 C ATOM 69 O VAL A 6 -4.998 6.791 0.625 1.00 0.00 O ATOM 70 CB VAL A 6 -6.717 5.992 3.331 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.837 5.051 4.165 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.274 7.443 3.560 1.00 0.00 C ATOM 0 H VAL A 6 -7.659 3.906 2.491 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.330 6.389 1.313 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.745 5.863 3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.877 5.349 5.213 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.201 4.028 4.065 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.808 5.106 3.811 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.279 7.661 4.628 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.267 7.583 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.961 8.118 3.049 1.00 0.00 H new ATOM 82 N CYS A 7 -4.524 4.688 1.277 1.00 0.00 N ATOM 83 CA CYS A 7 -3.181 4.678 0.713 1.00 0.00 C ATOM 84 C CYS A 7 -3.188 4.728 -0.815 1.00 0.00 C ATOM 85 O CYS A 7 -2.235 5.230 -1.409 1.00 0.00 O ATOM 86 CB CYS A 7 -2.397 3.463 1.215 1.00 0.00 C ATOM 87 SG CYS A 7 -1.638 3.691 2.842 1.00 0.00 S ATOM 0 H CYS A 7 -4.788 3.816 1.736 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.683 5.585 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.067 2.604 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.616 3.224 0.493 1.00 0.00 H new ATOM 92 N TYR A 8 -4.248 4.215 -1.451 1.00 0.00 N ATOM 93 CA TYR A 8 -4.375 4.179 -2.899 1.00 0.00 C ATOM 94 C TYR A 8 -5.055 5.464 -3.375 1.00 0.00 C ATOM 95 O TYR A 8 -4.462 6.240 -4.122 1.00 0.00 O ATOM 96 CB TYR A 8 -5.161 2.926 -3.315 1.00 0.00 C ATOM 97 CG TYR A 8 -4.657 1.608 -2.746 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.278 1.335 -2.671 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.580 0.632 -2.323 1.00 0.00 C ATOM 100 CE1 TYR A 8 -2.827 0.096 -2.183 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.128 -0.607 -1.838 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.752 -0.884 -1.786 1.00 0.00 C ATOM 103 OH TYR A 8 -3.317 -2.104 -1.355 1.00 0.00 O ATOM 0 H TYR A 8 -5.047 3.811 -0.962 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.392 4.123 -3.367 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.201 3.056 -3.014 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.150 2.858 -4.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.564 2.080 -2.989 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.639 0.837 -2.372 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.768 -0.103 -2.113 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.840 -1.348 -1.505 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.490 -2.341 -1.824 1.00 0.00 H new ATOM 194 N CYS A 15 2.034 3.536 3.031 1.00 0.00 N ATOM 195 CA CYS A 15 1.937 2.088 2.918 1.00 0.00 C ATOM 196 C CYS A 15 3.148 1.581 2.127 1.00 0.00 C ATOM 197 O CYS A 15 3.704 2.334 1.327 1.00 0.00 O ATOM 198 CB CYS A 15 0.620 1.712 2.228 1.00 0.00 C ATOM 199 SG CYS A 15 -0.869 1.840 3.256 1.00 0.00 S ATOM 0 HA CYS A 15 1.939 1.623 3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.493 2.352 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.701 0.688 1.864 1.00 0.00 H new ATOM 204 N PRO A 16 3.581 0.326 2.344 1.00 0.00 N ATOM 205 CA PRO A 16 4.786 -0.223 1.740 1.00 0.00 C ATOM 206 C PRO A 16 4.609 -0.500 0.246 1.00 0.00 C ATOM 207 O PRO A 16 3.492 -0.527 -0.268 1.00 0.00 O ATOM 208 CB PRO A 16 5.072 -1.516 2.511 1.00 0.00 C ATOM 209 CG PRO A 16 3.680 -1.967 2.945 1.00 0.00 C ATOM 210 CD PRO A 16 2.995 -0.639 3.261 1.00 0.00 C ATOM 0 HA PRO A 16 5.613 0.484 1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.561 -2.261 1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.725 -1.341 3.366 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.164 -2.513 2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.717 -2.623 3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.916 -0.710 3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.163 -0.348 4.298 1.00 0.00 H new ATOM 218 N ASP A 17 5.741 -0.717 -0.438 1.00 0.00 N ATOM 219 CA ASP A 17 5.805 -1.005 -1.864 1.00 0.00 C ATOM 220 C ASP A 17 4.893 -2.169 -2.250 1.00 0.00 C ATOM 221 O ASP A 17 4.176 -2.076 -3.241 1.00 0.00 O ATOM 222 CB ASP A 17 7.253 -1.295 -2.269 1.00 0.00 C ATOM 223 CG ASP A 17 7.361 -1.598 -3.762 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.361 -0.622 -4.543 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.434 -2.801 -4.097 1.00 0.00 O ATOM 0 H ASP A 17 6.660 -0.695 0.005 1.00 0.00 H new ATOM 0 HA ASP A 17 5.449 -0.127 -2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.880 -0.438 -2.023 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.631 -2.141 -1.696 1.00 0.00 H new ATOM 230 N VAL A 18 4.930 -3.254 -1.467 1.00 0.00 N ATOM 231 CA VAL A 18 4.181 -4.482 -1.709 1.00 0.00 C ATOM 232 C VAL A 18 2.687 -4.202 -1.902 1.00 0.00 C ATOM 233 O VAL A 18 2.060 -4.805 -2.771 1.00 0.00 O ATOM 234 CB VAL A 18 4.428 -5.475 -0.557 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.624 -6.769 -0.751 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.916 -5.841 -0.457 1.00 0.00 C ATOM 0 H VAL A 18 5.501 -3.298 -0.623 1.00 0.00 H new ATOM 0 HA VAL A 18 4.536 -4.930 -2.637 1.00 0.00 H new ATOM 0 HB VAL A 18 4.105 -4.981 0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.821 -7.448 0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.560 -6.535 -0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.920 -7.244 -1.686 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.064 -6.543 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.241 -6.300 -1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.501 -4.940 -0.273 1.00 0.00 H new ATOM 246 N CYS A 19 2.115 -3.292 -1.103 1.00 0.00 N ATOM 247 CA CYS A 19 0.699 -2.957 -1.184 1.00 0.00 C ATOM 248 C CYS A 19 0.313 -2.327 -2.522 1.00 0.00 C ATOM 249 O CYS A 19 -0.842 -2.447 -2.927 1.00 0.00 O ATOM 250 CB CYS A 19 0.289 -2.063 -0.013 1.00 0.00 C ATOM 251 SG CYS A 19 -0.155 -2.999 1.470 1.00 0.00 S ATOM 0 H CYS A 19 2.623 -2.773 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 19 0.147 -3.895 -1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.109 -1.385 0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.558 -1.446 -0.313 1.00 0.00 H new ATOM 256 N TYR A 20 1.260 -1.674 -3.206 1.00 0.00 N ATOM 257 CA TYR A 20 1.041 -1.079 -4.516 1.00 0.00 C ATOM 258 C TYR A 20 1.354 -2.118 -5.594 1.00 0.00 C ATOM 259 O TYR A 20 0.532 -2.372 -6.472 1.00 0.00 O ATOM 260 CB TYR A 20 1.916 0.174 -4.670 1.00 0.00 C ATOM 261 CG TYR A 20 1.821 1.162 -3.519 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.566 1.614 -3.073 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.991 1.632 -2.892 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.478 2.496 -1.983 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.904 2.518 -1.805 1.00 0.00 C ATOM 266 CZ TYR A 20 1.647 2.955 -1.354 1.00 0.00 C ATOM 267 OH TYR A 20 1.560 3.830 -0.312 1.00 0.00 O ATOM 0 H TYR A 20 2.209 -1.546 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 20 0.000 -0.773 -4.623 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.955 -0.137 -4.779 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.637 0.684 -5.592 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.333 1.282 -3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.959 1.310 -3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.489 2.821 -1.629 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.803 2.863 -1.316 1.00 0.00 H new ATOM 0 HH TYR A 20 2.184 3.561 0.394 1.00 0.00 H new ATOM 277 N VAL A 21 2.543 -2.726 -5.510 1.00 0.00 N ATOM 278 CA VAL A 21 3.013 -3.768 -6.408 1.00 0.00 C ATOM 279 C VAL A 21 2.429 -5.104 -5.934 1.00 0.00 C ATOM 280 O VAL A 21 3.135 -5.961 -5.408 1.00 0.00 O ATOM 281 CB VAL A 21 4.556 -3.759 -6.453 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.082 -4.717 -7.533 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.098 -2.356 -6.764 1.00 0.00 C ATOM 0 H VAL A 21 3.223 -2.492 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 21 2.677 -3.599 -7.431 1.00 0.00 H new ATOM 0 HB VAL A 21 4.898 -4.078 -5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.172 -4.691 -7.543 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.745 -5.731 -7.316 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.703 -4.410 -8.508 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.187 -2.384 -6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.722 -2.027 -7.733 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.770 -1.660 -5.992 1.00 0.00 H new