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 12:sc= 0.973 USER MOD Single : A 20 TYR OH : rot 1:sc= 0.749 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.516 -3.722 1.522 1.00 0.00 N ATOM 33 CA CYS A 3 -4.108 -2.561 2.299 1.00 0.00 C ATOM 34 C CYS A 3 -5.247 -1.532 2.252 1.00 0.00 C ATOM 35 O CYS A 3 -6.083 -1.604 1.352 1.00 0.00 O ATOM 36 CB CYS A 3 -2.800 -2.028 1.701 1.00 0.00 C ATOM 37 SG CYS A 3 -1.479 -3.265 1.580 1.00 0.00 S ATOM 0 HA CYS A 3 -3.922 -2.802 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.003 -1.632 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.448 -1.195 2.310 1.00 0.00 H new ATOM 42 N PRO A 4 -5.333 -0.588 3.206 1.00 0.00 N ATOM 43 CA PRO A 4 -6.477 0.307 3.311 1.00 0.00 C ATOM 44 C PRO A 4 -6.542 1.284 2.134 1.00 0.00 C ATOM 45 O PRO A 4 -5.512 1.704 1.608 1.00 0.00 O ATOM 46 CB PRO A 4 -6.325 1.023 4.655 1.00 0.00 C ATOM 47 CG PRO A 4 -4.818 0.991 4.898 1.00 0.00 C ATOM 48 CD PRO A 4 -4.412 -0.359 4.307 1.00 0.00 C ATOM 0 HA PRO A 4 -7.418 -0.242 3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.705 2.044 4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.872 0.512 5.448 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.310 1.819 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.577 1.058 5.959 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.379 -0.341 3.959 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.484 -1.152 5.051 1.00 0.00 H new ATOM 56 N ALA A 5 -7.772 1.628 1.732 1.00 0.00 N ATOM 57 CA ALA A 5 -8.086 2.440 0.562 1.00 0.00 C ATOM 58 C ALA A 5 -7.301 3.752 0.517 1.00 0.00 C ATOM 59 O ALA A 5 -6.844 4.145 -0.554 1.00 0.00 O ATOM 60 CB ALA A 5 -9.591 2.720 0.531 1.00 0.00 C ATOM 0 H ALA A 5 -8.607 1.333 2.238 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.788 1.873 -0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.830 3.327 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.135 1.777 0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.880 3.256 1.435 1.00 0.00 H new ATOM 66 N VAL A 6 -7.153 4.414 1.673 1.00 0.00 N ATOM 67 CA VAL A 6 -6.491 5.705 1.832 1.00 0.00 C ATOM 68 C VAL A 6 -5.123 5.762 1.141 1.00 0.00 C ATOM 69 O VAL A 6 -4.769 6.790 0.565 1.00 0.00 O ATOM 70 CB VAL A 6 -6.416 6.062 3.329 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.440 5.170 4.108 1.00 0.00 C ATOM 72 CG2 VAL A 6 -6.047 7.536 3.532 1.00 0.00 C ATOM 0 H VAL A 6 -7.508 4.045 2.555 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.090 6.462 1.325 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.414 5.883 3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.431 5.470 5.156 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.757 4.130 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.438 5.276 3.691 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.002 7.756 4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.075 7.733 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.801 8.168 3.062 1.00 0.00 H new ATOM 82 N CYS A 7 -4.366 4.658 1.191 1.00 0.00 N ATOM 83 CA CYS A 7 -3.048 4.537 0.581 1.00 0.00 C ATOM 84 C CYS A 7 -3.085 4.745 -0.931 1.00 0.00 C ATOM 85 O CYS A 7 -2.150 5.315 -1.489 1.00 0.00 O ATOM 86 CB CYS A 7 -2.460 3.165 0.910 1.00 0.00 C ATOM 87 SG CYS A 7 -1.875 3.019 2.611 1.00 0.00 S ATOM 0 H CYS A 7 -4.666 3.808 1.669 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.417 5.324 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.216 2.402 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.632 2.962 0.231 1.00 0.00 H new ATOM 92 N TYR A 8 -4.150 4.273 -1.586 1.00 0.00 N ATOM 93 CA TYR A 8 -4.320 4.348 -3.027 1.00 0.00 C ATOM 94 C TYR A 8 -5.033 5.650 -3.389 1.00 0.00 C ATOM 95 O TYR A 8 -4.512 6.443 -4.171 1.00 0.00 O ATOM 96 CB TYR A 8 -5.105 3.124 -3.516 1.00 0.00 C ATOM 97 CG TYR A 8 -4.525 1.791 -3.078 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.556 1.140 -3.865 1.00 0.00 C ATOM 99 CD2 TYR A 8 -4.955 1.201 -1.875 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.057 -0.115 -3.473 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.456 -0.051 -1.485 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.524 -0.721 -2.293 1.00 0.00 C ATOM 103 OH TYR A 8 -3.079 -1.957 -1.926 1.00 0.00 O ATOM 0 H TYR A 8 -4.931 3.819 -1.112 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.348 4.345 -3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.130 3.197 -3.154 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.149 3.147 -4.605 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.196 1.605 -4.771 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.671 1.713 -1.250 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.315 -0.614 -4.079 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.790 -0.500 -0.561 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.307 -2.204 -2.477 1.00 0.00 H new ATOM 194 N CYS A 15 1.703 3.609 2.462 1.00 0.00 N ATOM 195 CA CYS A 15 1.774 2.161 2.601 1.00 0.00 C ATOM 196 C CYS A 15 3.135 1.685 2.084 1.00 0.00 C ATOM 197 O CYS A 15 3.783 2.407 1.325 1.00 0.00 O ATOM 198 CB CYS A 15 0.655 1.504 1.781 1.00 0.00 C ATOM 199 SG CYS A 15 -0.921 1.214 2.628 1.00 0.00 S ATOM 0 HA CYS A 15 1.654 1.884 3.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.462 2.129 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.023 0.547 1.411 1.00 0.00 H new ATOM 204 N PRO A 16 3.579 0.475 2.464 1.00 0.00 N ATOM 205 CA PRO A 16 4.774 -0.139 1.908 1.00 0.00 C ATOM 206 C PRO A 16 4.563 -0.494 0.433 1.00 0.00 C ATOM 207 O PRO A 16 3.430 -0.619 -0.030 1.00 0.00 O ATOM 208 CB PRO A 16 5.024 -1.387 2.758 1.00 0.00 C ATOM 209 CG PRO A 16 3.621 -1.775 3.220 1.00 0.00 C ATOM 210 CD PRO A 16 2.951 -0.417 3.427 1.00 0.00 C ATOM 0 HA PRO A 16 5.631 0.534 1.935 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.493 -2.183 2.179 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.682 -1.176 3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.100 -2.375 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.644 -2.360 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.876 -0.480 3.261 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.095 -0.059 4.446 1.00 0.00 H new ATOM 218 N ASP A 17 5.675 -0.655 -0.295 1.00 0.00 N ATOM 219 CA ASP A 17 5.705 -0.912 -1.730 1.00 0.00 C ATOM 220 C ASP A 17 4.804 -2.080 -2.141 1.00 0.00 C ATOM 221 O ASP A 17 4.118 -1.990 -3.155 1.00 0.00 O ATOM 222 CB ASP A 17 7.152 -1.165 -2.164 1.00 0.00 C ATOM 223 CG ASP A 17 7.255 -1.415 -3.667 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.124 -0.424 -4.418 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.460 -2.591 -4.037 1.00 0.00 O ATOM 0 H ASP A 17 6.607 -0.607 0.118 1.00 0.00 H new ATOM 0 HA ASP A 17 5.311 -0.031 -2.237 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.768 -0.307 -1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.549 -2.025 -1.624 1.00 0.00 H new ATOM 230 N VAL A 18 4.815 -3.163 -1.354 1.00 0.00 N ATOM 231 CA VAL A 18 4.093 -4.405 -1.616 1.00 0.00 C ATOM 232 C VAL A 18 2.606 -4.161 -1.905 1.00 0.00 C ATOM 233 O VAL A 18 2.038 -4.822 -2.772 1.00 0.00 O ATOM 234 CB VAL A 18 4.289 -5.374 -0.434 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.520 -6.686 -0.649 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.775 -5.715 -0.242 1.00 0.00 C ATOM 0 H VAL A 18 5.349 -3.195 -0.485 1.00 0.00 H new ATOM 0 HA VAL A 18 4.506 -4.858 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 18 3.905 -4.868 0.452 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.681 -7.346 0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.456 -6.472 -0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.877 -7.173 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.885 -6.400 0.598 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.160 -6.185 -1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.335 -4.802 -0.041 1.00 0.00 H new ATOM 246 N CYS A 19 1.978 -3.217 -1.190 1.00 0.00 N ATOM 247 CA CYS A 19 0.572 -2.868 -1.373 1.00 0.00 C ATOM 248 C CYS A 19 0.266 -2.480 -2.820 1.00 0.00 C ATOM 249 O CYS A 19 -0.791 -2.833 -3.340 1.00 0.00 O ATOM 250 CB CYS A 19 0.199 -1.720 -0.431 1.00 0.00 C ATOM 251 SG CYS A 19 0.219 -2.150 1.326 1.00 0.00 S ATOM 0 H CYS A 19 2.441 -2.672 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.026 -3.748 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.889 -0.893 -0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.797 -1.362 -0.693 1.00 0.00 H new ATOM 256 N TYR A 20 1.188 -1.760 -3.466 1.00 0.00 N ATOM 257 CA TYR A 20 1.027 -1.273 -4.825 1.00 0.00 C ATOM 258 C TYR A 20 1.553 -2.325 -5.802 1.00 0.00 C ATOM 259 O TYR A 20 0.841 -2.732 -6.719 1.00 0.00 O ATOM 260 CB TYR A 20 1.767 0.062 -4.972 1.00 0.00 C ATOM 261 CG TYR A 20 1.386 1.091 -3.923 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.184 1.812 -4.044 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.211 1.292 -2.800 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.165 2.768 -3.074 1.00 0.00 C ATOM 265 CE2 TYR A 20 1.864 2.250 -1.833 1.00 0.00 C ATOM 266 CZ TYR A 20 0.686 3.001 -1.978 1.00 0.00 C ATOM 267 OH TYR A 20 0.374 3.956 -1.057 1.00 0.00 O ATOM 0 H TYR A 20 2.080 -1.499 -3.046 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.026 -1.102 -5.050 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.840 -0.120 -4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.564 0.473 -5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.471 1.631 -4.883 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.112 0.709 -2.682 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.086 3.323 -3.170 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.504 2.409 -0.977 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.482 4.370 -1.292 1.00 0.00 H new ATOM 277 N VAL A 21 2.795 -2.774 -5.588 1.00 0.00 N ATOM 278 CA VAL A 21 3.442 -3.816 -6.367 1.00 0.00 C ATOM 279 C VAL A 21 2.991 -5.171 -5.811 1.00 0.00 C ATOM 280 O VAL A 21 3.747 -5.872 -5.142 1.00 0.00 O ATOM 281 CB VAL A 21 4.972 -3.621 -6.329 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.678 -4.600 -7.279 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.357 -2.195 -6.748 1.00 0.00 C ATOM 0 H VAL A 21 3.388 -2.406 -4.844 1.00 0.00 H new ATOM 0 HA VAL A 21 3.155 -3.770 -7.418 1.00 0.00 H new ATOM 0 HB VAL A 21 5.287 -3.806 -5.302 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.755 -4.440 -7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.450 -5.624 -6.982 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.331 -4.432 -8.298 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.441 -2.085 -6.712 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.007 -2.007 -7.763 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.897 -1.479 -6.067 1.00 0.00 H new