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 132:sc= 0.77 USER MOD Single : A 20 TYR OH : rot 130:sc= 0.422 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.449 -3.862 1.682 1.00 0.00 N ATOM 33 CA CYS A 3 -4.147 -2.647 2.430 1.00 0.00 C ATOM 34 C CYS A 3 -5.310 -1.648 2.312 1.00 0.00 C ATOM 35 O CYS A 3 -6.172 -1.826 1.451 1.00 0.00 O ATOM 36 CB CYS A 3 -2.834 -2.054 1.905 1.00 0.00 C ATOM 37 SG CYS A 3 -1.452 -3.225 1.826 1.00 0.00 S ATOM 0 HA CYS A 3 -4.025 -2.878 3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.007 -1.649 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.548 -1.218 2.543 1.00 0.00 H new ATOM 42 N PRO A 4 -5.372 -0.607 3.166 1.00 0.00 N ATOM 43 CA PRO A 4 -6.480 0.341 3.198 1.00 0.00 C ATOM 44 C PRO A 4 -6.718 1.073 1.876 1.00 0.00 C ATOM 45 O PRO A 4 -5.791 1.290 1.097 1.00 0.00 O ATOM 46 CB PRO A 4 -6.140 1.346 4.303 1.00 0.00 C ATOM 47 CG PRO A 4 -5.256 0.535 5.244 1.00 0.00 C ATOM 48 CD PRO A 4 -4.464 -0.334 4.270 1.00 0.00 C ATOM 0 HA PRO A 4 -7.407 -0.203 3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.617 2.217 3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.035 1.712 4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.606 1.173 5.843 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.843 -0.064 5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.568 0.181 3.923 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.136 -1.258 4.746 1.00 0.00 H new ATOM 56 N ALA A 5 -7.975 1.478 1.655 1.00 0.00 N ATOM 57 CA ALA A 5 -8.386 2.299 0.524 1.00 0.00 C ATOM 58 C ALA A 5 -7.595 3.607 0.479 1.00 0.00 C ATOM 59 O ALA A 5 -7.180 4.042 -0.593 1.00 0.00 O ATOM 60 CB ALA A 5 -9.888 2.576 0.615 1.00 0.00 C ATOM 0 H ALA A 5 -8.747 1.235 2.275 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.177 1.758 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.197 3.190 -0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.434 1.633 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.105 3.103 1.544 1.00 0.00 H new ATOM 66 N VAL A 6 -7.383 4.216 1.653 1.00 0.00 N ATOM 67 CA VAL A 6 -6.617 5.442 1.835 1.00 0.00 C ATOM 68 C VAL A 6 -5.246 5.330 1.164 1.00 0.00 C ATOM 69 O VAL A 6 -4.820 6.262 0.488 1.00 0.00 O ATOM 70 CB VAL A 6 -6.490 5.753 3.339 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.632 7.003 3.582 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.871 5.982 3.970 1.00 0.00 C ATOM 0 H VAL A 6 -7.756 3.850 2.529 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.142 6.269 1.356 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.010 4.890 3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.563 7.194 4.653 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.633 6.843 3.177 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.090 7.860 3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.754 6.200 5.032 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.361 6.823 3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.480 5.086 3.848 1.00 0.00 H new ATOM 82 N CYS A 7 -4.562 4.191 1.334 1.00 0.00 N ATOM 83 CA CYS A 7 -3.238 3.984 0.766 1.00 0.00 C ATOM 84 C CYS A 7 -3.242 3.952 -0.766 1.00 0.00 C ATOM 85 O CYS A 7 -2.200 4.177 -1.377 1.00 0.00 O ATOM 86 CB CYS A 7 -2.591 2.735 1.365 1.00 0.00 C ATOM 87 SG CYS A 7 -1.984 3.004 3.046 1.00 0.00 S ATOM 0 H CYS A 7 -4.914 3.396 1.867 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.631 4.848 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.317 1.922 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.763 2.419 0.730 1.00 0.00 H new ATOM 92 N TYR A 8 -4.397 3.701 -1.396 1.00 0.00 N ATOM 93 CA TYR A 8 -4.532 3.726 -2.847 1.00 0.00 C ATOM 94 C TYR A 8 -4.901 5.128 -3.338 1.00 0.00 C ATOM 95 O TYR A 8 -4.643 5.448 -4.498 1.00 0.00 O ATOM 96 CB TYR A 8 -5.551 2.672 -3.296 1.00 0.00 C ATOM 97 CG TYR A 8 -5.322 1.291 -2.705 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.025 0.743 -2.644 1.00 0.00 C ATOM 99 CD2 TYR A 8 -6.414 0.539 -2.237 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.816 -0.515 -2.057 1.00 0.00 C ATOM 101 CE2 TYR A 8 -6.206 -0.717 -1.644 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.903 -1.232 -1.535 1.00 0.00 C ATOM 103 OH TYR A 8 -4.692 -2.433 -0.929 1.00 0.00 O ATOM 0 H TYR A 8 -5.263 3.475 -0.907 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.572 3.476 -3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.551 3.010 -3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.525 2.598 -4.383 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.189 1.293 -3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.417 0.929 -2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.820 -0.930 -2.007 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.046 -1.286 -1.273 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.161 -2.452 -0.069 1.00 0.00 H new ATOM 194 N CYS A 15 1.403 3.738 2.744 1.00 0.00 N ATOM 195 CA CYS A 15 1.727 2.328 2.930 1.00 0.00 C ATOM 196 C CYS A 15 2.977 2.008 2.100 1.00 0.00 C ATOM 197 O CYS A 15 3.229 2.698 1.111 1.00 0.00 O ATOM 198 CB CYS A 15 0.586 1.412 2.471 1.00 0.00 C ATOM 199 SG CYS A 15 -0.920 1.308 3.476 1.00 0.00 S ATOM 0 HA CYS A 15 1.893 2.152 3.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.292 1.729 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.990 0.404 2.380 1.00 0.00 H new ATOM 204 N PRO A 16 3.759 0.972 2.461 1.00 0.00 N ATOM 205 CA PRO A 16 4.888 0.515 1.662 1.00 0.00 C ATOM 206 C PRO A 16 4.480 0.047 0.260 1.00 0.00 C ATOM 207 O PRO A 16 3.306 -0.210 -0.012 1.00 0.00 O ATOM 208 CB PRO A 16 5.531 -0.633 2.448 1.00 0.00 C ATOM 209 CG PRO A 16 5.068 -0.397 3.881 1.00 0.00 C ATOM 210 CD PRO A 16 3.677 0.204 3.694 1.00 0.00 C ATOM 0 HA PRO A 16 5.581 1.340 1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.204 -1.604 2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.618 -0.612 2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.034 -1.324 4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.733 0.282 4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.917 -0.574 3.624 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.405 0.839 4.537 1.00 0.00 H new ATOM 218 N ASP A 17 5.481 -0.073 -0.619 1.00 0.00 N ATOM 219 CA ASP A 17 5.325 -0.448 -2.019 1.00 0.00 C ATOM 220 C ASP A 17 4.593 -1.780 -2.210 1.00 0.00 C ATOM 221 O ASP A 17 3.906 -1.944 -3.215 1.00 0.00 O ATOM 222 CB ASP A 17 6.696 -0.481 -2.706 1.00 0.00 C ATOM 223 CG ASP A 17 7.587 -1.597 -2.162 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.171 -1.381 -1.078 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.663 -2.647 -2.837 1.00 0.00 O ATOM 0 H ASP A 17 6.453 0.095 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 17 4.698 0.312 -2.484 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.560 -0.617 -3.779 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.193 0.479 -2.567 1.00 0.00 H new ATOM 230 N VAL A 18 4.746 -2.716 -1.261 1.00 0.00 N ATOM 231 CA VAL A 18 4.168 -4.057 -1.303 1.00 0.00 C ATOM 232 C VAL A 18 2.673 -4.029 -1.639 1.00 0.00 C ATOM 233 O VAL A 18 2.201 -4.848 -2.427 1.00 0.00 O ATOM 234 CB VAL A 18 4.464 -4.796 0.016 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.666 -4.254 1.210 1.00 0.00 C ATOM 236 CG2 VAL A 18 4.198 -6.300 -0.128 1.00 0.00 C ATOM 0 H VAL A 18 5.295 -2.549 -0.417 1.00 0.00 H new ATOM 0 HA VAL A 18 4.640 -4.613 -2.113 1.00 0.00 H new ATOM 0 HB VAL A 18 5.520 -4.620 0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.923 -4.819 2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.909 -3.202 1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.599 -4.355 1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.414 -6.800 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.153 -6.461 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.838 -6.709 -0.910 1.00 0.00 H new ATOM 246 N CYS A 19 1.940 -3.074 -1.053 1.00 0.00 N ATOM 247 CA CYS A 19 0.508 -2.897 -1.249 1.00 0.00 C ATOM 248 C CYS A 19 0.165 -2.605 -2.710 1.00 0.00 C ATOM 249 O CYS A 19 -0.892 -3.012 -3.187 1.00 0.00 O ATOM 250 CB CYS A 19 0.031 -1.739 -0.368 1.00 0.00 C ATOM 251 SG CYS A 19 0.158 -2.031 1.412 1.00 0.00 S ATOM 0 H CYS A 19 2.343 -2.389 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 19 0.005 -3.824 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.610 -0.850 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.009 -1.521 -0.612 1.00 0.00 H new ATOM 256 N TYR A 20 1.049 -1.884 -3.407 1.00 0.00 N ATOM 257 CA TYR A 20 0.803 -1.348 -4.735 1.00 0.00 C ATOM 258 C TYR A 20 1.278 -2.330 -5.805 1.00 0.00 C ATOM 259 O TYR A 20 0.534 -2.623 -6.740 1.00 0.00 O ATOM 260 CB TYR A 20 1.487 0.023 -4.858 1.00 0.00 C ATOM 261 CG TYR A 20 1.272 0.953 -3.672 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.030 0.993 -3.008 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.324 1.772 -3.220 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.145 1.815 -1.884 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.146 2.602 -2.099 1.00 0.00 C ATOM 266 CZ TYR A 20 0.909 2.626 -1.432 1.00 0.00 C ATOM 267 OH TYR A 20 0.727 3.437 -0.351 1.00 0.00 O ATOM 0 H TYR A 20 1.976 -1.655 -3.048 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.267 -1.210 -4.890 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.558 -0.132 -4.991 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.122 0.516 -5.759 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.791 0.389 -3.365 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.272 1.763 -3.737 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.092 1.824 -1.365 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.960 3.221 -1.751 1.00 0.00 H new ATOM 0 HH TYR A 20 1.462 3.306 0.284 1.00 0.00 H new ATOM 277 N VAL A 21 2.508 -2.842 -5.668 1.00 0.00 N ATOM 278 CA VAL A 21 3.077 -3.798 -6.611 1.00 0.00 C ATOM 279 C VAL A 21 2.384 -5.161 -6.495 1.00 0.00 C ATOM 280 O VAL A 21 2.160 -5.827 -7.503 1.00 0.00 O ATOM 281 CB VAL A 21 4.606 -3.875 -6.441 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.034 -4.595 -5.157 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.259 -4.565 -7.645 1.00 0.00 C ATOM 0 H VAL A 21 3.132 -2.601 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 21 2.893 -3.452 -7.628 1.00 0.00 H new ATOM 0 HB VAL A 21 4.948 -2.842 -6.372 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.122 -4.615 -5.097 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.633 -4.066 -4.292 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.652 -5.616 -5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.338 -4.606 -7.499 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.867 -5.577 -7.741 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.036 -4.002 -8.552 1.00 0.00 H new