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 8:sc= 0.246 USER MOD Single : A 20 TYR OH : rot 43:sc= 0.608 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.579 -3.502 0.869 1.00 0.00 N ATOM 33 CA CYS A 3 -4.216 -2.611 1.963 1.00 0.00 C ATOM 34 C CYS A 3 -5.275 -1.500 2.065 1.00 0.00 C ATOM 35 O CYS A 3 -6.109 -1.388 1.167 1.00 0.00 O ATOM 36 CB CYS A 3 -2.811 -2.060 1.690 1.00 0.00 C ATOM 37 SG CYS A 3 -1.531 -3.334 1.540 1.00 0.00 S ATOM 0 HA CYS A 3 -4.192 -3.132 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.835 -1.474 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.537 -1.378 2.495 1.00 0.00 H new ATOM 42 N PRO A 4 -5.285 -0.684 3.136 1.00 0.00 N ATOM 43 CA PRO A 4 -6.302 0.337 3.356 1.00 0.00 C ATOM 44 C PRO A 4 -6.504 1.277 2.164 1.00 0.00 C ATOM 45 O PRO A 4 -5.542 1.663 1.503 1.00 0.00 O ATOM 46 CB PRO A 4 -5.852 1.099 4.605 1.00 0.00 C ATOM 47 CG PRO A 4 -5.121 0.020 5.398 1.00 0.00 C ATOM 48 CD PRO A 4 -4.401 -0.749 4.291 1.00 0.00 C ATOM 0 HA PRO A 4 -7.278 -0.130 3.485 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.198 1.935 4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.697 1.508 5.158 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.424 0.445 6.120 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.810 -0.615 5.955 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.432 -0.303 4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.216 -1.782 4.586 1.00 0.00 H new ATOM 56 N ALA A 5 -7.768 1.635 1.903 1.00 0.00 N ATOM 57 CA ALA A 5 -8.194 2.444 0.765 1.00 0.00 C ATOM 58 C ALA A 5 -7.442 3.774 0.663 1.00 0.00 C ATOM 59 O ALA A 5 -7.171 4.239 -0.442 1.00 0.00 O ATOM 60 CB ALA A 5 -9.701 2.692 0.859 1.00 0.00 C ATOM 0 H ALA A 5 -8.545 1.357 2.502 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.958 1.886 -0.141 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.024 3.296 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.228 1.738 0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.926 3.219 1.786 1.00 0.00 H new ATOM 66 N VAL A 6 -7.104 4.380 1.809 1.00 0.00 N ATOM 67 CA VAL A 6 -6.368 5.636 1.879 1.00 0.00 C ATOM 68 C VAL A 6 -5.022 5.559 1.146 1.00 0.00 C ATOM 69 O VAL A 6 -4.576 6.562 0.595 1.00 0.00 O ATOM 70 CB VAL A 6 -6.234 6.087 3.345 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.356 5.145 4.179 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.701 7.521 3.439 1.00 0.00 C ATOM 0 H VAL A 6 -7.341 4.000 2.725 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.936 6.402 1.351 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.240 6.052 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.298 5.513 5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.791 4.145 4.177 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.355 5.106 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.618 7.810 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.719 7.576 2.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.386 8.198 2.929 1.00 0.00 H new ATOM 82 N CYS A 7 -4.390 4.375 1.096 1.00 0.00 N ATOM 83 CA CYS A 7 -3.144 4.156 0.365 1.00 0.00 C ATOM 84 C CYS A 7 -3.359 4.031 -1.150 1.00 0.00 C ATOM 85 O CYS A 7 -2.534 3.432 -1.834 1.00 0.00 O ATOM 86 CB CYS A 7 -2.429 2.917 0.915 1.00 0.00 C ATOM 87 SG CYS A 7 -1.776 3.081 2.590 1.00 0.00 S ATOM 0 H CYS A 7 -4.737 3.540 1.568 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.518 5.036 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.124 2.078 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.607 2.666 0.245 1.00 0.00 H new ATOM 92 N TYR A 8 -4.449 4.592 -1.682 1.00 0.00 N ATOM 93 CA TYR A 8 -4.761 4.630 -3.102 1.00 0.00 C ATOM 94 C TYR A 8 -5.544 5.916 -3.357 1.00 0.00 C ATOM 95 O TYR A 8 -5.142 6.742 -4.175 1.00 0.00 O ATOM 96 CB TYR A 8 -5.559 3.382 -3.512 1.00 0.00 C ATOM 97 CG TYR A 8 -4.872 2.072 -3.171 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.876 1.552 -4.019 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.160 1.426 -1.954 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.211 0.361 -3.675 1.00 0.00 C ATOM 101 CE2 TYR A 8 -4.491 0.241 -1.609 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.527 -0.299 -2.476 1.00 0.00 C ATOM 103 OH TYR A 8 -2.901 -1.466 -2.155 1.00 0.00 O ATOM 0 H TYR A 8 -5.160 5.047 -1.109 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.853 4.626 -3.705 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.532 3.408 -3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.741 3.416 -4.586 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.622 2.067 -4.934 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.897 1.843 -1.284 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.457 -0.046 -4.333 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.718 -0.255 -0.677 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.177 -1.635 -2.793 1.00 0.00 H new ATOM 194 N CYS A 15 1.513 3.615 1.873 1.00 0.00 N ATOM 195 CA CYS A 15 1.751 2.286 2.419 1.00 0.00 C ATOM 196 C CYS A 15 3.131 1.794 1.963 1.00 0.00 C ATOM 197 O CYS A 15 3.737 2.399 1.079 1.00 0.00 O ATOM 198 CB CYS A 15 0.651 1.347 1.900 1.00 0.00 C ATOM 199 SG CYS A 15 -0.869 1.269 2.887 1.00 0.00 S ATOM 0 HA CYS A 15 1.729 2.307 3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.387 1.655 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.065 0.341 1.829 1.00 0.00 H new ATOM 204 N PRO A 16 3.648 0.695 2.539 1.00 0.00 N ATOM 205 CA PRO A 16 4.843 0.037 2.032 1.00 0.00 C ATOM 206 C PRO A 16 4.616 -0.493 0.611 1.00 0.00 C ATOM 207 O PRO A 16 3.490 -0.814 0.232 1.00 0.00 O ATOM 208 CB PRO A 16 5.149 -1.089 3.025 1.00 0.00 C ATOM 209 CG PRO A 16 3.788 -1.390 3.651 1.00 0.00 C ATOM 210 CD PRO A 16 3.137 -0.010 3.705 1.00 0.00 C ATOM 0 HA PRO A 16 5.685 0.725 1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.563 -1.964 2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.876 -0.777 3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.209 -2.089 3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.886 -1.832 4.643 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.050 -0.085 3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.395 0.512 4.626 1.00 0.00 H new ATOM 218 N ASP A 17 5.707 -0.566 -0.163 1.00 0.00 N ATOM 219 CA ASP A 17 5.733 -0.898 -1.584 1.00 0.00 C ATOM 220 C ASP A 17 4.902 -2.135 -1.938 1.00 0.00 C ATOM 221 O ASP A 17 4.219 -2.133 -2.961 1.00 0.00 O ATOM 222 CB ASP A 17 7.190 -1.080 -2.022 1.00 0.00 C ATOM 223 CG ASP A 17 7.300 -1.399 -3.511 1.00 0.00 C ATOM 224 OD1 ASP A 17 7.101 -0.459 -4.310 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.579 -2.578 -3.821 1.00 0.00 O ATOM 0 H ASP A 17 6.639 -0.385 0.209 1.00 0.00 H new ATOM 0 HA ASP A 17 5.271 -0.071 -2.124 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.751 -0.172 -1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.645 -1.884 -1.444 1.00 0.00 H new ATOM 230 N VAL A 18 4.968 -3.174 -1.094 1.00 0.00 N ATOM 231 CA VAL A 18 4.264 -4.443 -1.252 1.00 0.00 C ATOM 232 C VAL A 18 2.789 -4.261 -1.629 1.00 0.00 C ATOM 233 O VAL A 18 2.274 -5.005 -2.461 1.00 0.00 O ATOM 234 CB VAL A 18 4.451 -5.300 0.015 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.805 -4.682 1.263 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.912 -6.721 -0.191 1.00 0.00 C ATOM 0 H VAL A 18 5.539 -3.147 -0.249 1.00 0.00 H new ATOM 0 HA VAL A 18 4.705 -4.975 -2.095 1.00 0.00 H new ATOM 0 HB VAL A 18 5.527 -5.339 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.973 -5.334 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.249 -3.706 1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.734 -4.567 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.058 -7.301 0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.849 -6.676 -0.426 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.446 -7.197 -1.014 1.00 0.00 H new ATOM 246 N CYS A 19 2.116 -3.269 -1.031 1.00 0.00 N ATOM 247 CA CYS A 19 0.712 -2.972 -1.280 1.00 0.00 C ATOM 248 C CYS A 19 0.448 -2.622 -2.745 1.00 0.00 C ATOM 249 O CYS A 19 -0.599 -2.978 -3.282 1.00 0.00 O ATOM 250 CB CYS A 19 0.270 -1.824 -0.369 1.00 0.00 C ATOM 251 SG CYS A 19 0.203 -2.258 1.386 1.00 0.00 S ATOM 0 H CYS A 19 2.546 -2.643 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 19 0.131 -3.867 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.955 -0.986 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.715 -1.482 -0.686 1.00 0.00 H new ATOM 256 N TYR A 20 1.392 -1.929 -3.389 1.00 0.00 N ATOM 257 CA TYR A 20 1.233 -1.404 -4.735 1.00 0.00 C ATOM 258 C TYR A 20 1.685 -2.435 -5.767 1.00 0.00 C ATOM 259 O TYR A 20 0.951 -2.706 -6.716 1.00 0.00 O ATOM 260 CB TYR A 20 2.023 -0.099 -4.869 1.00 0.00 C ATOM 261 CG TYR A 20 1.561 0.990 -3.920 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.501 1.840 -4.287 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.152 1.121 -2.650 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.060 2.839 -3.403 1.00 0.00 C ATOM 265 CE2 TYR A 20 1.704 2.115 -1.765 1.00 0.00 C ATOM 266 CZ TYR A 20 0.664 2.980 -2.140 1.00 0.00 C ATOM 267 OH TYR A 20 0.250 3.953 -1.277 1.00 0.00 O ATOM 0 H TYR A 20 2.301 -1.717 -2.977 1.00 0.00 H new ATOM 0 HA TYR A 20 0.180 -1.194 -4.921 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.079 -0.303 -4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.939 0.264 -5.893 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.026 1.724 -5.250 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.951 0.457 -2.355 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.744 3.500 -3.693 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.162 2.214 -0.792 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.729 3.992 -1.274 1.00 0.00 H new ATOM 277 N VAL A 21 2.882 -3.011 -5.592 1.00 0.00 N ATOM 278 CA VAL A 21 3.421 -3.983 -6.538 1.00 0.00 C ATOM 279 C VAL A 21 2.678 -5.322 -6.457 1.00 0.00 C ATOM 280 O VAL A 21 2.513 -5.995 -7.471 1.00 0.00 O ATOM 281 CB VAL A 21 4.945 -4.148 -6.385 1.00 0.00 C ATOM 282 CG1 VAL A 21 5.653 -2.798 -6.562 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.361 -4.787 -5.056 1.00 0.00 C ATOM 0 H VAL A 21 3.493 -2.816 -4.799 1.00 0.00 H new ATOM 0 HA VAL A 21 3.251 -3.589 -7.540 1.00 0.00 H new ATOM 0 HB VAL A 21 5.254 -4.835 -7.172 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.729 -2.934 -6.451 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.438 -2.402 -7.554 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.296 -2.098 -5.807 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.447 -4.872 -5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.016 -4.165 -4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.916 -5.779 -4.974 1.00 0.00 H new