USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 2.051 7.258 1.121 1.00 0.00 N ATOM 134 CA GLY A 10 2.573 6.435 2.248 1.00 0.00 C ATOM 135 C GLY A 10 3.583 5.417 1.716 1.00 0.00 C ATOM 136 O GLY A 10 3.216 4.337 1.299 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.046 7.077 2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.752 5.921 2.747 1.00 0.00 H new ATOM 140 N PRO A 11 4.831 5.799 1.752 1.00 0.00 N ATOM 141 CA PRO A 11 5.916 4.911 1.271 1.00 0.00 C ATOM 142 C PRO A 11 6.145 3.769 2.265 1.00 0.00 C ATOM 143 O PRO A 11 6.101 2.607 1.911 1.00 0.00 O ATOM 144 CB PRO A 11 7.131 5.832 1.209 1.00 0.00 C ATOM 145 CG PRO A 11 6.840 6.927 2.186 1.00 0.00 C ATOM 146 CD PRO A 11 5.342 7.084 2.241 1.00 0.00 C ATOM 0 HA PRO A 11 5.696 4.442 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.044 5.299 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.274 6.228 0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.238 6.681 3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.314 7.858 1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.999 7.290 3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.004 7.911 1.617 1.00 0.00 H new ATOM 154 N SER A 12 6.383 4.090 3.507 1.00 0.00 N ATOM 155 CA SER A 12 6.609 3.022 4.524 1.00 0.00 C ATOM 156 C SER A 12 5.393 2.095 4.589 1.00 0.00 C ATOM 157 O SER A 12 5.496 0.903 4.372 1.00 0.00 O ATOM 158 CB SER A 12 6.787 3.765 5.846 1.00 0.00 C ATOM 159 OG SER A 12 8.127 3.614 6.294 1.00 0.00 O ATOM 0 H SER A 12 6.431 5.045 3.862 1.00 0.00 H new ATOM 0 HA SER A 12 7.473 2.401 4.288 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.552 4.821 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.096 3.373 6.592 1.00 0.00 H new ATOM 0 HG SER A 12 8.244 4.092 7.142 1.00 0.00 H new ATOM 165 N VAL A 13 4.242 2.633 4.886 1.00 0.00 N ATOM 166 CA VAL A 13 3.019 1.782 4.964 1.00 0.00 C ATOM 167 C VAL A 13 2.927 0.878 3.731 1.00 0.00 C ATOM 168 O VAL A 13 2.585 -0.284 3.827 1.00 0.00 O ATOM 169 CB VAL A 13 1.854 2.773 4.993 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.550 2.038 4.674 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.757 3.402 6.384 1.00 0.00 C ATOM 0 H VAL A 13 4.095 3.624 5.078 1.00 0.00 H new ATOM 0 HA VAL A 13 3.021 1.129 5.836 1.00 0.00 H new ATOM 0 HB VAL A 13 2.021 3.553 4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.280 2.744 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.619 1.588 3.684 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.381 1.258 5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.927 4.109 6.407 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.589 2.621 7.126 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.686 3.925 6.612 1.00 0.00 H new ATOM 181 N TRP A 14 3.230 1.401 2.575 1.00 0.00 N ATOM 182 CA TRP A 14 3.162 0.571 1.338 1.00 0.00 C ATOM 183 C TRP A 14 4.061 -0.662 1.483 1.00 0.00 C ATOM 184 O TRP A 14 3.628 -1.782 1.295 1.00 0.00 O ATOM 185 CB TRP A 14 3.669 1.488 0.220 1.00 0.00 C ATOM 186 CG TRP A 14 4.055 0.671 -0.972 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.316 0.529 -1.439 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.201 -0.114 -1.854 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.291 -0.294 -2.552 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.009 -0.716 -2.846 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.816 -0.359 -1.889 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.465 -1.532 -3.837 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.264 -1.181 -2.885 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.088 -1.766 -3.858 1.00 0.00 C ATOM 0 H TRP A 14 3.522 2.368 2.433 1.00 0.00 H new ATOM 0 HA TRP A 14 2.156 0.205 1.135 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.894 2.204 -0.054 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.526 2.064 0.570 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.198 0.983 -1.013 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.118 -0.556 -3.089 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.173 0.088 -1.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.104 -1.980 -4.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.200 -1.364 -2.902 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.658 -2.396 -4.622 1.00 0.00 H new ATOM 205 N ALA A 15 5.307 -0.466 1.815 1.00 0.00 N ATOM 206 CA ALA A 15 6.227 -1.628 1.972 1.00 0.00 C ATOM 207 C ALA A 15 5.736 -2.546 3.094 1.00 0.00 C ATOM 208 O ALA A 15 6.062 -3.715 3.141 1.00 0.00 O ATOM 209 CB ALA A 15 7.581 -1.017 2.335 1.00 0.00 C ATOM 0 H ALA A 15 5.728 0.448 1.984 1.00 0.00 H new ATOM 0 HA ALA A 15 6.282 -2.234 1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.315 -1.812 2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.907 -0.352 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.488 -0.451 3.262 1.00 0.00 H new ATOM 215 N TYR A 16 4.953 -2.024 3.998 1.00 0.00 N ATOM 216 CA TYR A 16 4.444 -2.869 5.118 1.00 0.00 C ATOM 217 C TYR A 16 3.335 -3.799 4.617 1.00 0.00 C ATOM 218 O TYR A 16 3.218 -4.929 5.048 1.00 0.00 O ATOM 219 CB TYR A 16 3.892 -1.878 6.145 1.00 0.00 C ATOM 220 CG TYR A 16 3.974 -2.487 7.524 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.171 -3.063 7.964 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.852 -2.478 8.362 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.247 -3.629 9.243 1.00 0.00 C ATOM 224 CE2 TYR A 16 2.928 -3.043 9.641 1.00 0.00 C ATOM 225 CZ TYR A 16 4.126 -3.618 10.080 1.00 0.00 C ATOM 226 OH TYR A 16 4.201 -4.176 11.340 1.00 0.00 O ATOM 0 H TYR A 16 4.644 -1.052 4.011 1.00 0.00 H new ATOM 0 HA TYR A 16 5.222 -3.503 5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.460 -0.948 6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.858 -1.628 5.907 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.036 -3.071 7.318 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.928 -2.035 8.022 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.171 -4.074 9.583 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.063 -3.035 10.288 1.00 0.00 H new ATOM 0 HH TYR A 16 3.336 -4.084 11.791 1.00 0.00 H new ATOM 236 N LEU A 17 2.521 -3.335 3.708 1.00 0.00 N ATOM 237 CA LEU A 17 1.424 -4.195 3.183 1.00 0.00 C ATOM 238 C LEU A 17 1.973 -5.136 2.102 1.00 0.00 C ATOM 239 O LEU A 17 1.470 -6.222 1.894 1.00 0.00 O ATOM 240 CB LEU A 17 0.389 -3.199 2.622 1.00 0.00 C ATOM 241 CG LEU A 17 -0.052 -3.596 1.208 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.761 -4.950 1.257 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.007 -2.538 0.654 1.00 0.00 C ATOM 0 H LEU A 17 2.569 -2.398 3.307 1.00 0.00 H new ATOM 0 HA LEU A 17 0.977 -4.840 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.479 -3.163 3.280 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.817 -2.197 2.604 1.00 0.00 H new ATOM 0 HG LEU A 17 0.823 -3.667 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.075 -5.233 0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.079 -5.704 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.635 -4.880 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.320 -2.821 -0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.882 -2.464 1.299 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.500 -1.574 0.618 1.00 0.00 H new ATOM 255 N VAL A 18 3.002 -4.723 1.418 1.00 0.00 N ATOM 256 CA VAL A 18 3.588 -5.587 0.354 1.00 0.00 C ATOM 257 C VAL A 18 4.384 -6.730 0.988 1.00 0.00 C ATOM 258 O VAL A 18 4.452 -7.821 0.457 1.00 0.00 O ATOM 259 CB VAL A 18 4.508 -4.666 -0.445 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.062 -5.421 -1.655 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.716 -3.448 -0.926 1.00 0.00 C ATOM 0 H VAL A 18 3.464 -3.823 1.549 1.00 0.00 H new ATOM 0 HA VAL A 18 2.826 -6.042 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 18 5.333 -4.339 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.718 -4.763 -2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.625 -6.290 -1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.237 -5.748 -2.288 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.371 -2.790 -1.496 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.892 -3.777 -1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.320 -2.909 -0.066 1.00 0.00 H new ATOM 271 N ALA A 19 4.985 -6.490 2.121 1.00 0.00 N ATOM 272 CA ALA A 19 5.772 -7.564 2.792 1.00 0.00 C ATOM 273 C ALA A 19 4.840 -8.464 3.607 1.00 0.00 C ATOM 274 O ALA A 19 5.072 -9.648 3.749 1.00 0.00 O ATOM 275 CB ALA A 19 6.749 -6.827 3.707 1.00 0.00 C ATOM 0 H ALA A 19 4.965 -5.596 2.612 1.00 0.00 H new ATOM 0 HA ALA A 19 6.291 -8.206 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.367 -7.551 4.238 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.387 -6.176 3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.192 -6.228 4.427 1.00 0.00 H new ATOM 281 N LEU A 20 3.784 -7.910 4.140 1.00 0.00 N ATOM 282 CA LEU A 20 2.835 -8.734 4.943 1.00 0.00 C ATOM 283 C LEU A 20 2.099 -9.724 4.037 1.00 0.00 C ATOM 284 O LEU A 20 1.873 -10.862 4.397 1.00 0.00 O ATOM 285 CB LEU A 20 1.853 -7.729 5.549 1.00 0.00 C ATOM 286 CG LEU A 20 1.988 -7.733 7.072 1.00 0.00 C ATOM 287 CD1 LEU A 20 0.854 -6.911 7.687 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.909 -9.173 7.587 1.00 0.00 C ATOM 0 H LEU A 20 3.538 -6.924 4.054 1.00 0.00 H new ATOM 0 HA LEU A 20 3.342 -9.321 5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.052 -6.731 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.833 -7.985 5.264 1.00 0.00 H new ATOM 0 HG LEU A 20 2.947 -7.297 7.352 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.950 -6.914 8.773 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.908 -5.886 7.321 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.105 -7.347 7.407 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.005 -9.177 8.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.950 -9.608 7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.716 -9.761 7.149 1.00 0.00 H new ATOM 300 N VAL A 21 1.722 -9.298 2.861 1.00 0.00 N ATOM 301 CA VAL A 21 1.001 -10.213 1.930 1.00 0.00 C ATOM 302 C VAL A 21 1.911 -11.373 1.515 1.00 0.00 C ATOM 303 O VAL A 21 1.531 -12.525 1.571 1.00 0.00 O ATOM 304 CB VAL A 21 0.646 -9.348 0.721 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.256 -10.245 -0.454 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.529 -8.435 1.075 1.00 0.00 C ATOM 0 H VAL A 21 1.882 -8.356 2.505 1.00 0.00 H new ATOM 0 HA VAL A 21 0.116 -10.655 2.388 1.00 0.00 H new ATOM 0 HB VAL A 21 1.509 -8.742 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.003 -9.627 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.092 -10.896 -0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.606 -10.852 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.783 -7.818 0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.391 -9.042 1.353 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.252 -7.794 1.912 1.00 0.00 H new ATOM 316 N GLY A 22 3.111 -11.074 1.096 1.00 0.00 N ATOM 317 CA GLY A 22 4.045 -12.158 0.677 1.00 0.00 C ATOM 318 C GLY A 22 4.064 -13.258 1.738 1.00 0.00 C ATOM 319 O GLY A 22 4.085 -14.432 1.428 1.00 0.00 O ATOM 0 H GLY A 22 3.484 -10.127 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.733 -12.570 -0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.048 -11.754 0.539 1.00 0.00 H new ATOM 323 N ALA A 23 4.055 -12.888 2.989 1.00 0.00 N ATOM 324 CA ALA A 23 4.073 -13.915 4.069 1.00 0.00 C ATOM 325 C ALA A 23 2.981 -14.959 3.823 1.00 0.00 C ATOM 326 O ALA A 23 3.211 -16.149 3.927 1.00 0.00 O ATOM 327 CB ALA A 23 3.793 -13.140 5.357 1.00 0.00 C ATOM 0 H ALA A 23 4.036 -11.920 3.310 1.00 0.00 H new ATOM 0 HA ALA A 23 5.021 -14.451 4.114 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.790 -13.828 6.202 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.568 -12.388 5.505 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.822 -12.651 5.283 1.00 0.00 H new ATOM 333 N ALA A 24 1.793 -14.525 3.501 1.00 0.00 N ATOM 334 CA ALA A 24 0.687 -15.493 3.249 1.00 0.00 C ATOM 335 C ALA A 24 0.986 -16.325 1.999 1.00 0.00 C ATOM 336 O ALA A 24 0.745 -17.516 1.962 1.00 0.00 O ATOM 337 CB ALA A 24 -0.555 -14.629 3.036 1.00 0.00 C ATOM 0 H ALA A 24 1.540 -13.542 3.401 1.00 0.00 H new ATOM 0 HA ALA A 24 0.557 -16.195 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.415 -15.270 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.740 -14.031 3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.397 -13.969 2.183 1.00 0.00 H new ATOM 343 N ALA A 25 1.508 -15.709 0.973 1.00 0.00 N ATOM 344 CA ALA A 25 1.819 -16.468 -0.273 1.00 0.00 C ATOM 345 C ALA A 25 2.983 -17.433 -0.028 1.00 0.00 C ATOM 346 O ALA A 25 3.310 -18.252 -0.864 1.00 0.00 O ATOM 347 CB ALA A 25 2.214 -15.403 -1.296 1.00 0.00 C ATOM 0 H ALA A 25 1.732 -14.714 0.943 1.00 0.00 H new ATOM 0 HA ALA A 25 0.975 -17.068 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.459 -15.882 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.383 -14.713 -1.442 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.082 -14.854 -0.932 1.00 0.00 H new ATOM 353 N VAL A 26 3.610 -17.341 1.112 1.00 0.00 N ATOM 354 CA VAL A 26 4.754 -18.251 1.410 1.00 0.00 C ATOM 355 C VAL A 26 4.277 -19.449 2.236 1.00 0.00 C ATOM 356 O VAL A 26 5.048 -20.315 2.595 1.00 0.00 O ATOM 357 CB VAL A 26 5.737 -17.402 2.216 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.920 -18.265 2.655 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.243 -16.248 1.347 1.00 0.00 C ATOM 0 H VAL A 26 3.381 -16.676 1.850 1.00 0.00 H new ATOM 0 HA VAL A 26 5.209 -18.651 0.504 1.00 0.00 H new ATOM 0 HB VAL A 26 5.234 -17.003 3.097 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.620 -17.658 3.229 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.561 -19.088 3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.424 -18.666 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.944 -15.641 1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.745 -16.649 0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.400 -15.631 1.035 1.00 0.00 H new ATOM 369 N THR A 27 3.008 -19.504 2.540 1.00 0.00 N ATOM 370 CA THR A 27 2.482 -20.645 3.343 1.00 0.00 C ATOM 371 C THR A 27 1.700 -21.610 2.445 1.00 0.00 C ATOM 372 O THR A 27 1.587 -22.784 2.732 1.00 0.00 O ATOM 373 CB THR A 27 1.557 -20.006 4.379 1.00 0.00 C ATOM 374 OG1 THR A 27 2.101 -18.760 4.793 1.00 0.00 O ATOM 375 CG2 THR A 27 1.423 -20.933 5.587 1.00 0.00 C ATOM 0 H THR A 27 2.313 -18.809 2.267 1.00 0.00 H new ATOM 0 HA THR A 27 3.279 -21.224 3.810 1.00 0.00 H new ATOM 0 HB THR A 27 0.573 -19.845 3.938 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.508 -18.348 5.456 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.763 -20.476 6.325 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.005 -21.888 5.268 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.405 -21.097 6.031 1.00 0.00 H new