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 104:sc= 0.859 USER MOD Single : A 20 TYR OH : rot 121:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -3.766 -3.303 1.632 1.00 0.00 N ATOM 33 CA CYS A 3 -3.741 -2.093 2.443 1.00 0.00 C ATOM 34 C CYS A 3 -5.096 -1.389 2.319 1.00 0.00 C ATOM 35 O CYS A 3 -5.830 -1.656 1.368 1.00 0.00 O ATOM 36 CB CYS A 3 -2.609 -1.185 1.951 1.00 0.00 C ATOM 37 SG CYS A 3 -0.952 -1.618 2.546 1.00 0.00 S ATOM 0 HA CYS A 3 -3.563 -2.335 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.601 -1.201 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.829 -0.161 2.254 1.00 0.00 H new ATOM 42 N PRO A 4 -5.450 -0.494 3.258 1.00 0.00 N ATOM 43 CA PRO A 4 -6.707 0.239 3.216 1.00 0.00 C ATOM 44 C PRO A 4 -6.771 1.188 2.016 1.00 0.00 C ATOM 45 O PRO A 4 -5.745 1.572 1.454 1.00 0.00 O ATOM 46 CB PRO A 4 -6.788 0.999 4.543 1.00 0.00 C ATOM 47 CG PRO A 4 -5.322 1.170 4.938 1.00 0.00 C ATOM 48 CD PRO A 4 -4.699 -0.137 4.452 1.00 0.00 C ATOM 0 HA PRO A 4 -7.554 -0.436 3.093 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.288 1.960 4.426 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.345 0.439 5.294 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.870 2.039 4.459 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.203 1.302 6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.640 -0.010 4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.773 -0.915 5.212 1.00 0.00 H new ATOM 56 N ALA A 5 -8.002 1.556 1.639 1.00 0.00 N ATOM 57 CA ALA A 5 -8.312 2.388 0.484 1.00 0.00 C ATOM 58 C ALA A 5 -7.512 3.690 0.467 1.00 0.00 C ATOM 59 O ALA A 5 -7.039 4.097 -0.591 1.00 0.00 O ATOM 60 CB ALA A 5 -9.814 2.681 0.458 1.00 0.00 C ATOM 0 H ALA A 5 -8.835 1.269 2.153 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.025 1.835 -0.411 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.048 3.304 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.366 1.744 0.390 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.098 3.205 1.371 1.00 0.00 H new ATOM 66 N VAL A 6 -7.363 4.332 1.633 1.00 0.00 N ATOM 67 CA VAL A 6 -6.663 5.600 1.806 1.00 0.00 C ATOM 68 C VAL A 6 -5.292 5.576 1.126 1.00 0.00 C ATOM 69 O VAL A 6 -4.955 6.506 0.398 1.00 0.00 O ATOM 70 CB VAL A 6 -6.544 5.934 3.306 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.768 7.241 3.524 1.00 0.00 C ATOM 72 CG2 VAL A 6 -7.930 6.080 3.950 1.00 0.00 C ATOM 0 H VAL A 6 -7.741 3.966 2.507 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.243 6.386 1.323 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.007 5.108 3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.700 7.450 4.592 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.765 7.142 3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.287 8.060 3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.817 6.316 5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.478 6.883 3.456 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.481 5.146 3.843 1.00 0.00 H new ATOM 82 N CYS A 7 -4.509 4.514 1.354 1.00 0.00 N ATOM 83 CA CYS A 7 -3.171 4.376 0.794 1.00 0.00 C ATOM 84 C CYS A 7 -3.163 4.314 -0.736 1.00 0.00 C ATOM 85 O CYS A 7 -2.141 4.622 -1.343 1.00 0.00 O ATOM 86 CB CYS A 7 -2.468 3.157 1.397 1.00 0.00 C ATOM 87 SG CYS A 7 -1.689 3.495 2.993 1.00 0.00 S ATOM 0 H CYS A 7 -4.793 3.726 1.936 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.620 5.277 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.193 2.352 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.710 2.802 0.699 1.00 0.00 H new ATOM 92 N TYR A 8 -4.280 3.935 -1.366 1.00 0.00 N ATOM 93 CA TYR A 8 -4.394 3.893 -2.815 1.00 0.00 C ATOM 94 C TYR A 8 -4.880 5.253 -3.312 1.00 0.00 C ATOM 95 O TYR A 8 -4.181 5.904 -4.088 1.00 0.00 O ATOM 96 CB TYR A 8 -5.319 2.743 -3.236 1.00 0.00 C ATOM 97 CG TYR A 8 -4.954 1.382 -2.663 1.00 0.00 C ATOM 98 CD1 TYR A 8 -3.613 0.954 -2.628 1.00 0.00 C ATOM 99 CD2 TYR A 8 -5.966 0.525 -2.193 1.00 0.00 C ATOM 100 CE1 TYR A 8 -3.286 -0.310 -2.108 1.00 0.00 C ATOM 101 CE2 TYR A 8 -5.639 -0.740 -1.676 1.00 0.00 C ATOM 102 CZ TYR A 8 -4.300 -1.165 -1.645 1.00 0.00 C ATOM 103 OH TYR A 8 -3.987 -2.408 -1.175 1.00 0.00 O ATOM 0 H TYR A 8 -5.129 3.649 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.424 3.697 -3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.337 2.987 -2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.317 2.675 -4.324 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.832 1.600 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.998 0.841 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.254 -0.625 -2.064 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.418 -1.387 -1.302 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.037 -2.410 -0.196 1.00 0.00 H new ATOM 194 N CYS A 15 1.754 3.743 2.625 1.00 0.00 N ATOM 195 CA CYS A 15 1.905 2.317 2.867 1.00 0.00 C ATOM 196 C CYS A 15 3.123 1.804 2.086 1.00 0.00 C ATOM 197 O CYS A 15 3.553 2.453 1.132 1.00 0.00 O ATOM 198 CB CYS A 15 0.638 1.594 2.397 1.00 0.00 C ATOM 199 SG CYS A 15 -0.803 1.720 3.491 1.00 0.00 S ATOM 0 HA CYS A 15 2.053 2.128 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.362 1.987 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.875 0.539 2.262 1.00 0.00 H new ATOM 204 N PRO A 16 3.689 0.647 2.469 1.00 0.00 N ATOM 205 CA PRO A 16 4.808 0.036 1.765 1.00 0.00 C ATOM 206 C PRO A 16 4.411 -0.441 0.363 1.00 0.00 C ATOM 207 O PRO A 16 3.239 -0.690 0.080 1.00 0.00 O ATOM 208 CB PRO A 16 5.270 -1.124 2.653 1.00 0.00 C ATOM 209 CG PRO A 16 4.009 -1.495 3.432 1.00 0.00 C ATOM 210 CD PRO A 16 3.338 -0.140 3.641 1.00 0.00 C ATOM 0 HA PRO A 16 5.611 0.754 1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.638 -1.962 2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.080 -0.824 3.318 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.373 -2.180 2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.245 -1.981 4.379 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.257 -0.246 3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.691 0.337 4.555 1.00 0.00 H new ATOM 218 N ASP A 17 5.416 -0.560 -0.513 1.00 0.00 N ATOM 219 CA ASP A 17 5.252 -0.841 -1.935 1.00 0.00 C ATOM 220 C ASP A 17 4.646 -2.214 -2.227 1.00 0.00 C ATOM 221 O ASP A 17 4.085 -2.405 -3.304 1.00 0.00 O ATOM 222 CB ASP A 17 6.593 -0.673 -2.655 1.00 0.00 C ATOM 223 CG ASP A 17 7.111 0.758 -2.539 1.00 0.00 C ATOM 224 OD1 ASP A 17 6.714 1.578 -3.394 1.00 0.00 O ATOM 225 OD2 ASP A 17 7.890 1.005 -1.593 1.00 0.00 O ATOM 0 H ASP A 17 6.393 -0.459 -0.238 1.00 0.00 H new ATOM 0 HA ASP A 17 4.532 -0.117 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.324 -1.362 -2.232 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.479 -0.936 -3.707 1.00 0.00 H new ATOM 230 N VAL A 18 4.743 -3.163 -1.286 1.00 0.00 N ATOM 231 CA VAL A 18 4.133 -4.484 -1.406 1.00 0.00 C ATOM 232 C VAL A 18 2.633 -4.385 -1.719 1.00 0.00 C ATOM 233 O VAL A 18 2.109 -5.197 -2.479 1.00 0.00 O ATOM 234 CB VAL A 18 4.426 -5.316 -0.143 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.765 -4.744 1.118 1.00 0.00 C ATOM 236 CG2 VAL A 18 3.996 -6.776 -0.329 1.00 0.00 C ATOM 0 H VAL A 18 5.253 -3.029 -0.413 1.00 0.00 H new ATOM 0 HA VAL A 18 4.580 -5.005 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 18 5.506 -5.269 -0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.008 -5.374 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.133 -3.733 1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.684 -4.718 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.215 -7.338 0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.926 -6.817 -0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.541 -7.212 -1.166 1.00 0.00 H new ATOM 246 N CYS A 19 1.952 -3.384 -1.148 1.00 0.00 N ATOM 247 CA CYS A 19 0.531 -3.154 -1.360 1.00 0.00 C ATOM 248 C CYS A 19 0.223 -2.553 -2.734 1.00 0.00 C ATOM 249 O CYS A 19 -0.885 -2.743 -3.232 1.00 0.00 O ATOM 250 CB CYS A 19 -0.014 -2.254 -0.251 1.00 0.00 C ATOM 251 SG CYS A 19 -0.312 -3.113 1.310 1.00 0.00 S ATOM 0 H CYS A 19 2.384 -2.707 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 19 0.037 -4.125 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.691 -1.441 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.946 -1.802 -0.589 1.00 0.00 H new ATOM 256 N TYR A 20 1.173 -1.831 -3.341 1.00 0.00 N ATOM 257 CA TYR A 20 0.961 -1.142 -4.608 1.00 0.00 C ATOM 258 C TYR A 20 1.308 -2.071 -5.771 1.00 0.00 C ATOM 259 O TYR A 20 0.487 -2.273 -6.664 1.00 0.00 O ATOM 260 CB TYR A 20 1.812 0.137 -4.667 1.00 0.00 C ATOM 261 CG TYR A 20 1.678 1.097 -3.496 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.438 1.311 -2.862 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.805 1.824 -3.072 1.00 0.00 C ATOM 264 CE1 TYR A 20 0.343 2.202 -1.779 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.714 2.697 -1.977 1.00 0.00 C ATOM 266 CZ TYR A 20 1.484 2.886 -1.326 1.00 0.00 C ATOM 267 OH TYR A 20 1.403 3.730 -0.258 1.00 0.00 O ATOM 0 H TYR A 20 2.112 -1.711 -2.961 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.089 -0.860 -4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.859 -0.154 -4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.556 0.675 -5.580 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.442 0.789 -3.209 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.745 1.710 -3.592 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.609 2.361 -1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.592 3.225 -1.634 1.00 0.00 H new ATOM 0 HH TYR A 20 2.015 3.427 0.445 1.00 0.00 H new ATOM 277 N VAL A 21 2.526 -2.623 -5.751 1.00 0.00 N ATOM 278 CA VAL A 21 3.070 -3.506 -6.776 1.00 0.00 C ATOM 279 C VAL A 21 3.448 -4.864 -6.177 1.00 0.00 C ATOM 280 O VAL A 21 3.304 -5.889 -6.838 1.00 0.00 O ATOM 281 CB VAL A 21 4.259 -2.834 -7.490 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.785 -1.605 -8.277 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.390 -2.416 -6.540 1.00 0.00 C ATOM 0 H VAL A 21 3.182 -2.457 -4.988 1.00 0.00 H new ATOM 0 HA VAL A 21 2.302 -3.690 -7.527 1.00 0.00 H new ATOM 0 HB VAL A 21 4.666 -3.588 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.636 -1.142 -8.775 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.051 -1.911 -9.022 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.331 -0.888 -7.593 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.192 -1.950 -7.112 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.006 -1.705 -5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.776 -3.295 -6.024 1.00 0.00 H new