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 131:sc= 1.06 USER MOD Single : A 20 TYR OH : rot 142:sc= 0.928 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.655 -3.300 1.587 1.00 0.00 N ATOM 33 CA CYS A 3 -3.619 -2.190 2.524 1.00 0.00 C ATOM 34 C CYS A 3 -4.951 -1.427 2.464 1.00 0.00 C ATOM 35 O CYS A 3 -5.722 -1.629 1.524 1.00 0.00 O ATOM 36 CB CYS A 3 -2.466 -1.264 2.130 1.00 0.00 C ATOM 37 SG CYS A 3 -0.811 -1.831 2.598 1.00 0.00 S ATOM 0 HA CYS A 3 -3.470 -2.555 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.490 -1.123 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.637 -0.287 2.583 1.00 0.00 H new ATOM 42 N PRO A 4 -5.234 -0.542 3.440 1.00 0.00 N ATOM 43 CA PRO A 4 -6.408 0.323 3.438 1.00 0.00 C ATOM 44 C PRO A 4 -6.553 1.168 2.168 1.00 0.00 C ATOM 45 O PRO A 4 -5.570 1.480 1.495 1.00 0.00 O ATOM 46 CB PRO A 4 -6.264 1.219 4.670 1.00 0.00 C ATOM 47 CG PRO A 4 -5.458 0.351 5.630 1.00 0.00 C ATOM 48 CD PRO A 4 -4.496 -0.367 4.685 1.00 0.00 C ATOM 0 HA PRO A 4 -7.311 -0.287 3.463 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.747 2.149 4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.234 1.490 5.088 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.929 0.948 6.373 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.091 -0.349 6.176 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.591 0.219 4.526 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.186 -1.328 5.096 1.00 0.00 H new ATOM 56 N ALA A 5 -7.802 1.539 1.863 1.00 0.00 N ATOM 57 CA ALA A 5 -8.194 2.251 0.654 1.00 0.00 C ATOM 58 C ALA A 5 -7.425 3.558 0.453 1.00 0.00 C ATOM 59 O ALA A 5 -7.014 3.855 -0.666 1.00 0.00 O ATOM 60 CB ALA A 5 -9.701 2.518 0.691 1.00 0.00 C ATOM 0 H ALA A 5 -8.592 1.342 2.478 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.944 1.616 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.998 3.051 -0.212 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.237 1.571 0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.942 3.123 1.565 1.00 0.00 H new ATOM 66 N VAL A 6 -7.241 4.336 1.528 1.00 0.00 N ATOM 67 CA VAL A 6 -6.617 5.655 1.496 1.00 0.00 C ATOM 68 C VAL A 6 -5.219 5.637 0.867 1.00 0.00 C ATOM 69 O VAL A 6 -4.840 6.596 0.198 1.00 0.00 O ATOM 70 CB VAL A 6 -6.620 6.270 2.908 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.738 5.497 3.899 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.185 7.741 2.874 1.00 0.00 C ATOM 0 H VAL A 6 -7.531 4.054 2.464 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.213 6.293 0.843 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.650 6.203 3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.781 5.978 4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.098 4.472 3.983 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.708 5.492 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.197 8.147 3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.177 7.813 2.466 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.872 8.309 2.246 1.00 0.00 H new ATOM 82 N CYS A 7 -4.453 4.556 1.062 1.00 0.00 N ATOM 83 CA CYS A 7 -3.118 4.440 0.491 1.00 0.00 C ATOM 84 C CYS A 7 -3.147 4.375 -1.039 1.00 0.00 C ATOM 85 O CYS A 7 -2.158 4.718 -1.682 1.00 0.00 O ATOM 86 CB CYS A 7 -2.375 3.258 1.116 1.00 0.00 C ATOM 87 SG CYS A 7 -1.707 3.637 2.756 1.00 0.00 S ATOM 0 H CYS A 7 -4.743 3.749 1.615 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.564 5.346 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.053 2.408 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.560 2.958 0.457 1.00 0.00 H new ATOM 92 N TYR A 8 -4.274 3.969 -1.633 1.00 0.00 N ATOM 93 CA TYR A 8 -4.474 4.023 -3.074 1.00 0.00 C ATOM 94 C TYR A 8 -5.084 5.381 -3.426 1.00 0.00 C ATOM 95 O TYR A 8 -4.577 6.085 -4.298 1.00 0.00 O ATOM 96 CB TYR A 8 -5.376 2.866 -3.527 1.00 0.00 C ATOM 97 CG TYR A 8 -5.083 1.537 -2.855 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.768 1.034 -2.804 1.00 0.00 C ATOM 99 CD2 TYR A 8 -6.128 0.820 -2.247 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.503 -0.176 -2.141 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.862 -0.386 -1.580 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.551 -0.887 -1.532 1.00 0.00 C ATOM 103 OH TYR A 8 -4.301 -2.064 -0.894 1.00 0.00 O ATOM 0 H TYR A 8 -5.072 3.593 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.523 3.914 -3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.414 3.135 -3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.274 2.743 -4.605 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.963 1.579 -3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.139 1.198 -2.293 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.494 -0.560 -2.099 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.665 -0.928 -1.104 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.713 -2.048 -0.005 1.00 0.00 H new ATOM 194 N CYS A 15 1.717 3.666 2.684 1.00 0.00 N ATOM 195 CA CYS A 15 1.788 2.241 2.969 1.00 0.00 C ATOM 196 C CYS A 15 3.015 1.623 2.281 1.00 0.00 C ATOM 197 O CYS A 15 3.558 2.230 1.358 1.00 0.00 O ATOM 198 CB CYS A 15 0.515 1.559 2.463 1.00 0.00 C ATOM 199 SG CYS A 15 -0.989 1.846 3.430 1.00 0.00 S ATOM 0 HA CYS A 15 1.879 2.096 4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.333 1.891 1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.696 0.485 2.422 1.00 0.00 H new ATOM 204 N PRO A 16 3.455 0.420 2.703 1.00 0.00 N ATOM 205 CA PRO A 16 4.536 -0.322 2.065 1.00 0.00 C ATOM 206 C PRO A 16 4.339 -0.535 0.561 1.00 0.00 C ATOM 207 O PRO A 16 3.211 -0.598 0.072 1.00 0.00 O ATOM 208 CB PRO A 16 4.601 -1.666 2.793 1.00 0.00 C ATOM 209 CG PRO A 16 4.095 -1.321 4.189 1.00 0.00 C ATOM 210 CD PRO A 16 3.007 -0.291 3.894 1.00 0.00 C ATOM 0 HA PRO A 16 5.462 0.247 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.976 -2.417 2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.616 -2.064 2.818 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.698 -2.195 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.885 -0.910 4.818 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.045 -0.774 3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.876 0.393 4.733 1.00 0.00 H new ATOM 218 N ASP A 17 5.462 -0.656 -0.158 1.00 0.00 N ATOM 219 CA ASP A 17 5.513 -0.769 -1.609 1.00 0.00 C ATOM 220 C ASP A 17 4.666 -1.926 -2.144 1.00 0.00 C ATOM 221 O ASP A 17 3.968 -1.761 -3.142 1.00 0.00 O ATOM 222 CB ASP A 17 6.968 -0.912 -2.062 1.00 0.00 C ATOM 223 CG ASP A 17 7.069 -1.014 -3.582 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.883 0.035 -4.237 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.325 -2.140 -4.062 1.00 0.00 O ATOM 0 H ASP A 17 6.386 -0.678 0.274 1.00 0.00 H new ATOM 0 HA ASP A 17 5.085 0.144 -2.024 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.545 -0.055 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.407 -1.799 -1.606 1.00 0.00 H new ATOM 230 N VAL A 18 4.742 -3.091 -1.489 1.00 0.00 N ATOM 231 CA VAL A 18 4.095 -4.327 -1.915 1.00 0.00 C ATOM 232 C VAL A 18 2.583 -4.171 -2.122 1.00 0.00 C ATOM 233 O VAL A 18 2.019 -4.824 -2.998 1.00 0.00 O ATOM 234 CB VAL A 18 4.444 -5.460 -0.932 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.862 -5.232 0.470 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.983 -6.823 -1.464 1.00 0.00 C ATOM 0 H VAL A 18 5.272 -3.197 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 18 4.485 -4.591 -2.898 1.00 0.00 H new ATOM 0 HB VAL A 18 5.531 -5.455 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.141 -6.062 1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.256 -4.302 0.881 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.776 -5.169 0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.244 -7.601 -0.747 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.903 -6.811 -1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.474 -7.027 -2.416 1.00 0.00 H new ATOM 246 N CYS A 19 1.922 -3.309 -1.338 1.00 0.00 N ATOM 247 CA CYS A 19 0.491 -3.070 -1.479 1.00 0.00 C ATOM 248 C CYS A 19 0.141 -2.425 -2.822 1.00 0.00 C ATOM 249 O CYS A 19 -0.976 -2.605 -3.305 1.00 0.00 O ATOM 250 CB CYS A 19 -0.028 -2.242 -0.303 1.00 0.00 C ATOM 251 SG CYS A 19 -0.315 -3.226 1.189 1.00 0.00 S ATOM 0 H CYS A 19 2.364 -2.766 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.010 -4.038 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.689 -1.453 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.958 -1.754 -0.593 1.00 0.00 H new ATOM 256 N TYR A 20 1.085 -1.698 -3.433 1.00 0.00 N ATOM 257 CA TYR A 20 0.927 -1.130 -4.764 1.00 0.00 C ATOM 258 C TYR A 20 1.418 -2.153 -5.789 1.00 0.00 C ATOM 259 O TYR A 20 0.697 -2.498 -6.723 1.00 0.00 O ATOM 260 CB TYR A 20 1.711 0.186 -4.881 1.00 0.00 C ATOM 261 CG TYR A 20 1.654 1.077 -3.655 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.416 1.483 -3.124 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.847 1.491 -3.036 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.374 2.284 -1.971 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.805 2.273 -1.871 1.00 0.00 C ATOM 266 CZ TYR A 20 1.568 2.675 -1.340 1.00 0.00 C ATOM 267 OH TYR A 20 1.531 3.449 -0.218 1.00 0.00 O ATOM 0 H TYR A 20 1.988 -1.489 -3.006 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.123 -0.904 -4.951 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.754 -0.048 -5.094 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.329 0.744 -5.736 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.503 1.179 -3.603 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.799 1.206 -3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.577 2.600 -1.568 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.723 2.565 -1.383 1.00 0.00 H new ATOM 0 HH TYR A 20 2.230 3.157 0.404 1.00 0.00 H new ATOM 277 N VAL A 21 2.651 -2.641 -5.597 1.00 0.00 N ATOM 278 CA VAL A 21 3.299 -3.618 -6.456 1.00 0.00 C ATOM 279 C VAL A 21 2.847 -5.015 -6.016 1.00 0.00 C ATOM 280 O VAL A 21 3.610 -5.778 -5.427 1.00 0.00 O ATOM 281 CB VAL A 21 4.829 -3.425 -6.404 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.533 -4.317 -7.437 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.212 -1.968 -6.701 1.00 0.00 C ATOM 0 H VAL A 21 3.236 -2.352 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 21 3.012 -3.487 -7.499 1.00 0.00 H new ATOM 0 HB VAL A 21 5.146 -3.697 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.610 -4.161 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.306 -5.363 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.183 -4.061 -8.437 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.296 -1.861 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.860 -1.695 -7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.753 -1.313 -5.961 1.00 0.00 H new