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 -161:sc= 1.08 USER MOD Single : A 20 TYR OH : rot -18:sc= 0.869 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.608 -3.383 1.107 1.00 0.00 N ATOM 33 CA CYS A 3 -3.677 -2.422 2.198 1.00 0.00 C ATOM 34 C CYS A 3 -4.957 -1.589 2.005 1.00 0.00 C ATOM 35 O CYS A 3 -5.541 -1.630 0.921 1.00 0.00 O ATOM 36 CB CYS A 3 -2.378 -1.599 2.147 1.00 0.00 C ATOM 37 SG CYS A 3 -0.875 -2.615 2.170 1.00 0.00 S ATOM 0 HA CYS A 3 -3.743 -2.875 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.380 -0.988 1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.357 -0.915 2.995 1.00 0.00 H new ATOM 42 N PRO A 4 -5.443 -0.849 3.017 1.00 0.00 N ATOM 43 CA PRO A 4 -6.703 -0.123 2.912 1.00 0.00 C ATOM 44 C PRO A 4 -6.626 1.017 1.890 1.00 0.00 C ATOM 45 O PRO A 4 -5.611 1.706 1.798 1.00 0.00 O ATOM 46 CB PRO A 4 -7.018 0.378 4.324 1.00 0.00 C ATOM 47 CG PRO A 4 -5.644 0.452 4.987 1.00 0.00 C ATOM 48 CD PRO A 4 -4.907 -0.732 4.364 1.00 0.00 C ATOM 0 HA PRO A 4 -7.501 -0.768 2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.508 1.351 4.305 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.684 -0.304 4.853 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.143 1.397 4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.712 0.362 6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.831 -0.561 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.075 -1.645 4.935 1.00 0.00 H new ATOM 56 N ALA A 5 -7.717 1.192 1.129 1.00 0.00 N ATOM 57 CA ALA A 5 -7.847 2.090 -0.017 1.00 0.00 C ATOM 58 C ALA A 5 -7.442 3.541 0.264 1.00 0.00 C ATOM 59 O ALA A 5 -7.035 4.248 -0.656 1.00 0.00 O ATOM 60 CB ALA A 5 -9.289 2.038 -0.528 1.00 0.00 C ATOM 0 H ALA A 5 -8.579 0.679 1.312 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.146 1.734 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.396 2.705 -1.383 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.532 1.019 -0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.968 2.353 0.265 1.00 0.00 H new ATOM 66 N VAL A 6 -7.544 3.987 1.522 1.00 0.00 N ATOM 67 CA VAL A 6 -7.120 5.316 1.949 1.00 0.00 C ATOM 68 C VAL A 6 -5.675 5.619 1.531 1.00 0.00 C ATOM 69 O VAL A 6 -5.352 6.772 1.250 1.00 0.00 O ATOM 70 CB VAL A 6 -7.338 5.466 3.466 1.00 0.00 C ATOM 71 CG1 VAL A 6 -6.414 4.560 4.292 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.161 6.922 3.913 1.00 0.00 C ATOM 0 H VAL A 6 -7.930 3.423 2.279 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.735 6.060 1.442 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.365 5.153 3.652 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.613 4.709 5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.598 3.518 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.375 4.809 4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.321 6.994 4.989 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.151 7.256 3.673 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.884 7.552 3.395 1.00 0.00 H new ATOM 82 N CYS A 7 -4.812 4.593 1.480 1.00 0.00 N ATOM 83 CA CYS A 7 -3.404 4.746 1.132 1.00 0.00 C ATOM 84 C CYS A 7 -3.145 4.648 -0.380 1.00 0.00 C ATOM 85 O CYS A 7 -1.989 4.533 -0.785 1.00 0.00 O ATOM 86 CB CYS A 7 -2.575 3.721 1.915 1.00 0.00 C ATOM 87 SG CYS A 7 -0.917 4.319 2.316 1.00 0.00 S ATOM 0 H CYS A 7 -5.080 3.630 1.682 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.096 5.753 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.097 3.467 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.494 2.804 1.331 1.00 0.00 H new ATOM 92 N TYR A 8 -4.204 4.688 -1.204 1.00 0.00 N ATOM 93 CA TYR A 8 -4.167 4.565 -2.660 1.00 0.00 C ATOM 94 C TYR A 8 -4.842 5.787 -3.285 1.00 0.00 C ATOM 95 O TYR A 8 -4.328 6.354 -4.246 1.00 0.00 O ATOM 96 CB TYR A 8 -4.898 3.293 -3.122 1.00 0.00 C ATOM 97 CG TYR A 8 -4.330 1.971 -2.635 1.00 0.00 C ATOM 98 CD1 TYR A 8 -4.386 1.645 -1.270 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.816 1.031 -3.550 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.900 0.413 -0.816 1.00 0.00 C ATOM 101 CE2 TYR A 8 -3.340 -0.211 -3.094 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.395 -0.527 -1.726 1.00 0.00 C ATOM 103 OH TYR A 8 -2.966 -1.743 -1.280 1.00 0.00 O ATOM 0 H TYR A 8 -5.153 4.813 -0.851 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.126 4.503 -2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.936 3.359 -2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.906 3.280 -4.212 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.806 2.349 -0.567 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.788 1.265 -4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.914 0.186 0.240 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.932 -0.923 -3.796 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.382 -2.151 -1.953 1.00 0.00 H new ATOM 194 N CYS A 15 2.383 4.005 1.848 1.00 0.00 N ATOM 195 CA CYS A 15 2.467 2.702 2.503 1.00 0.00 C ATOM 196 C CYS A 15 3.514 1.846 1.778 1.00 0.00 C ATOM 197 O CYS A 15 3.887 2.189 0.656 1.00 0.00 O ATOM 198 CB CYS A 15 1.085 2.032 2.518 1.00 0.00 C ATOM 199 SG CYS A 15 -0.144 2.876 3.544 1.00 0.00 S ATOM 0 HA CYS A 15 2.780 2.818 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.711 1.976 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.195 1.007 2.873 1.00 0.00 H new ATOM 204 N PRO A 16 4.014 0.751 2.384 1.00 0.00 N ATOM 205 CA PRO A 16 5.026 -0.108 1.780 1.00 0.00 C ATOM 206 C PRO A 16 4.652 -0.591 0.375 1.00 0.00 C ATOM 207 O PRO A 16 3.476 -0.788 0.077 1.00 0.00 O ATOM 208 CB PRO A 16 5.203 -1.279 2.748 1.00 0.00 C ATOM 209 CG PRO A 16 4.881 -0.646 4.098 1.00 0.00 C ATOM 210 CD PRO A 16 3.736 0.301 3.742 1.00 0.00 C ATOM 0 HA PRO A 16 5.953 0.446 1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.528 -2.103 2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.216 -1.679 2.719 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.580 -1.390 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.737 -0.113 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.774 -0.208 3.798 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.693 1.142 4.434 1.00 0.00 H new ATOM 218 N ASP A 17 5.668 -0.771 -0.480 1.00 0.00 N ATOM 219 CA ASP A 17 5.524 -1.079 -1.899 1.00 0.00 C ATOM 220 C ASP A 17 4.555 -2.232 -2.167 1.00 0.00 C ATOM 221 O ASP A 17 3.746 -2.135 -3.086 1.00 0.00 O ATOM 222 CB ASP A 17 6.902 -1.371 -2.503 1.00 0.00 C ATOM 223 CG ASP A 17 6.820 -1.688 -3.996 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.248 -0.852 -4.728 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.335 -2.761 -4.379 1.00 0.00 O ATOM 0 H ASP A 17 6.643 -0.703 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 17 5.089 -0.203 -2.381 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.554 -0.511 -2.351 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.356 -2.212 -1.979 1.00 0.00 H new ATOM 230 N VAL A 18 4.640 -3.304 -1.365 1.00 0.00 N ATOM 231 CA VAL A 18 3.813 -4.504 -1.469 1.00 0.00 C ATOM 232 C VAL A 18 2.318 -4.190 -1.617 1.00 0.00 C ATOM 233 O VAL A 18 1.620 -4.901 -2.337 1.00 0.00 O ATOM 234 CB VAL A 18 4.106 -5.445 -0.285 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.671 -4.858 1.064 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.448 -6.815 -0.484 1.00 0.00 C ATOM 0 H VAL A 18 5.313 -3.356 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 18 4.083 -5.019 -2.391 1.00 0.00 H new ATOM 0 HB VAL A 18 5.189 -5.565 -0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.903 -5.565 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.203 -3.924 1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.598 -4.667 1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.674 -7.455 0.369 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.368 -6.691 -0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.833 -7.275 -1.394 1.00 0.00 H new ATOM 246 N CYS A 19 1.838 -3.127 -0.955 1.00 0.00 N ATOM 247 CA CYS A 19 0.465 -2.647 -1.059 1.00 0.00 C ATOM 248 C CYS A 19 0.054 -2.460 -2.520 1.00 0.00 C ATOM 249 O CYS A 19 -1.027 -2.886 -2.924 1.00 0.00 O ATOM 250 CB CYS A 19 0.329 -1.312 -0.314 1.00 0.00 C ATOM 251 SG CYS A 19 0.591 -1.364 1.479 1.00 0.00 S ATOM 0 H CYS A 19 2.411 -2.570 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.192 -3.392 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.040 -0.606 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.668 -0.915 -0.503 1.00 0.00 H new ATOM 256 N TYR A 20 0.924 -1.810 -3.298 1.00 0.00 N ATOM 257 CA TYR A 20 0.670 -1.398 -4.668 1.00 0.00 C ATOM 258 C TYR A 20 1.094 -2.497 -5.643 1.00 0.00 C ATOM 259 O TYR A 20 0.337 -2.840 -6.550 1.00 0.00 O ATOM 260 CB TYR A 20 1.410 -0.077 -4.928 1.00 0.00 C ATOM 261 CG TYR A 20 1.231 0.943 -3.816 1.00 0.00 C ATOM 262 CD1 TYR A 20 -0.063 1.295 -3.391 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.350 1.507 -3.174 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.241 2.191 -2.325 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.172 2.417 -2.118 1.00 0.00 C ATOM 266 CZ TYR A 20 0.878 2.743 -1.676 1.00 0.00 C ATOM 267 OH TYR A 20 0.712 3.594 -0.623 1.00 0.00 O ATOM 0 H TYR A 20 1.855 -1.550 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.397 -1.235 -4.823 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.473 -0.283 -5.054 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.055 0.352 -5.865 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.924 0.874 -3.888 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.346 1.240 -3.494 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.237 2.456 -2.003 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.032 2.867 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.204 3.941 -0.624 1.00 0.00 H new ATOM 277 N VAL A 21 2.299 -3.048 -5.450 1.00 0.00 N ATOM 278 CA VAL A 21 2.854 -4.114 -6.269 1.00 0.00 C ATOM 279 C VAL A 21 3.875 -4.898 -5.441 1.00 0.00 C ATOM 280 O VAL A 21 4.731 -4.313 -4.782 1.00 0.00 O ATOM 281 CB VAL A 21 3.446 -3.536 -7.570 1.00 0.00 C ATOM 282 CG1 VAL A 21 4.571 -2.519 -7.330 1.00 0.00 C ATOM 283 CG2 VAL A 21 3.950 -4.656 -8.489 1.00 0.00 C ATOM 0 H VAL A 21 2.924 -2.752 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 21 2.072 -4.810 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 21 2.628 -3.002 -8.054 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.941 -2.153 -8.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.187 -1.683 -6.746 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.385 -2.998 -6.786 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.363 -4.222 -9.400 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.724 -5.227 -7.976 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.122 -5.317 -8.745 1.00 0.00 H new