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=0.000937 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 2.675 7.033 -0.249 1.00 0.00 N ATOM 134 CA GLY A 10 3.275 6.489 1.002 1.00 0.00 C ATOM 135 C GLY A 10 4.064 5.218 0.681 1.00 0.00 C ATOM 136 O GLY A 10 3.492 4.162 0.492 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.931 7.232 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.492 6.270 1.728 1.00 0.00 H new ATOM 140 N PRO A 11 5.359 5.365 0.629 1.00 0.00 N ATOM 141 CA PRO A 11 6.245 4.213 0.328 1.00 0.00 C ATOM 142 C PRO A 11 6.315 3.264 1.527 1.00 0.00 C ATOM 143 O PRO A 11 6.279 2.059 1.380 1.00 0.00 O ATOM 144 CB PRO A 11 7.601 4.862 0.068 1.00 0.00 C ATOM 145 CG PRO A 11 7.557 6.162 0.807 1.00 0.00 C ATOM 146 CD PRO A 11 6.115 6.602 0.846 1.00 0.00 C ATOM 0 HA PRO A 11 5.897 3.613 -0.513 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.415 4.232 0.426 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.765 5.019 -0.998 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.951 6.045 1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.174 6.909 0.309 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.864 7.060 1.802 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.902 7.340 0.073 1.00 0.00 H new ATOM 154 N SER A 12 6.416 3.799 2.714 1.00 0.00 N ATOM 155 CA SER A 12 6.488 2.925 3.920 1.00 0.00 C ATOM 156 C SER A 12 5.210 2.091 4.046 1.00 0.00 C ATOM 157 O SER A 12 5.243 0.878 4.004 1.00 0.00 O ATOM 158 CB SER A 12 6.619 3.886 5.101 1.00 0.00 C ATOM 159 OG SER A 12 7.698 4.781 4.857 1.00 0.00 O ATOM 0 H SER A 12 6.452 4.801 2.900 1.00 0.00 H new ATOM 0 HA SER A 12 7.321 2.224 3.872 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.692 4.443 5.237 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.794 3.329 6.021 1.00 0.00 H new ATOM 0 HG SER A 12 7.786 5.401 5.611 1.00 0.00 H new ATOM 165 N VAL A 13 4.085 2.733 4.200 1.00 0.00 N ATOM 166 CA VAL A 13 2.806 1.976 4.328 1.00 0.00 C ATOM 167 C VAL A 13 2.727 0.883 3.257 1.00 0.00 C ATOM 168 O VAL A 13 2.262 -0.212 3.507 1.00 0.00 O ATOM 169 CB VAL A 13 1.707 3.016 4.114 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.343 2.325 4.110 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.754 4.046 5.246 1.00 0.00 C ATOM 0 H VAL A 13 3.995 3.748 4.243 1.00 0.00 H new ATOM 0 HA VAL A 13 2.715 1.480 5.294 1.00 0.00 H new ATOM 0 HB VAL A 13 1.862 3.517 3.159 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.440 3.067 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.309 1.591 3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.186 1.823 5.065 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.971 4.789 5.095 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.599 3.544 6.201 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.726 4.539 5.249 1.00 0.00 H new ATOM 181 N TRP A 14 3.176 1.174 2.067 1.00 0.00 N ATOM 182 CA TRP A 14 3.123 0.153 0.980 1.00 0.00 C ATOM 183 C TRP A 14 3.995 -1.053 1.340 1.00 0.00 C ATOM 184 O TRP A 14 3.557 -2.186 1.288 1.00 0.00 O ATOM 185 CB TRP A 14 3.676 0.863 -0.257 1.00 0.00 C ATOM 186 CG TRP A 14 3.966 -0.144 -1.324 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.174 -0.338 -1.900 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.055 -1.092 -1.952 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.064 -1.346 -2.841 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.778 -1.843 -2.910 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.687 -1.374 -1.786 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.166 -2.835 -3.676 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.068 -2.373 -2.554 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.805 -3.102 -3.498 1.00 0.00 C ATOM 0 H TRP A 14 3.577 2.073 1.800 1.00 0.00 H new ATOM 0 HA TRP A 14 2.113 -0.224 0.818 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.956 1.596 -0.620 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.584 1.408 -0.000 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.077 0.205 -1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.839 -1.681 -3.414 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.109 -0.818 -1.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.739 -3.393 -4.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.017 -2.581 -2.417 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.322 -3.868 -4.087 1.00 0.00 H new ATOM 205 N ALA A 15 5.228 -0.822 1.703 1.00 0.00 N ATOM 206 CA ALA A 15 6.125 -1.958 2.063 1.00 0.00 C ATOM 207 C ALA A 15 5.554 -2.726 3.257 1.00 0.00 C ATOM 208 O ALA A 15 5.799 -3.904 3.423 1.00 0.00 O ATOM 209 CB ALA A 15 7.459 -1.309 2.432 1.00 0.00 C ATOM 0 H ALA A 15 5.653 0.103 1.766 1.00 0.00 H new ATOM 0 HA ALA A 15 6.232 -2.673 1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.175 -2.082 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.841 -0.751 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.313 -0.630 3.272 1.00 0.00 H new ATOM 215 N TYR A 16 4.791 -2.069 4.087 1.00 0.00 N ATOM 216 CA TYR A 16 4.205 -2.764 5.269 1.00 0.00 C ATOM 217 C TYR A 16 3.136 -3.761 4.814 1.00 0.00 C ATOM 218 O TYR A 16 3.115 -4.900 5.233 1.00 0.00 O ATOM 219 CB TYR A 16 3.578 -1.653 6.112 1.00 0.00 C ATOM 220 CG TYR A 16 3.280 -2.180 7.496 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.258 -2.110 8.496 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.029 -2.737 7.778 1.00 0.00 C ATOM 223 CE1 TYR A 16 3.982 -2.599 9.779 1.00 0.00 C ATOM 224 CE2 TYR A 16 1.752 -3.226 9.061 1.00 0.00 C ATOM 225 CZ TYR A 16 2.730 -3.156 10.061 1.00 0.00 C ATOM 226 OH TYR A 16 2.457 -3.639 11.326 1.00 0.00 O ATOM 0 H TYR A 16 4.548 -1.082 3.998 1.00 0.00 H new ATOM 0 HA TYR A 16 4.950 -3.328 5.830 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.256 -0.802 6.173 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.661 -1.298 5.641 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.224 -1.679 8.278 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.276 -2.790 7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.736 -2.546 10.551 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.786 -3.656 9.279 1.00 0.00 H new ATOM 0 HH TYR A 16 1.543 -3.990 11.352 1.00 0.00 H new ATOM 236 N LEU A 17 2.246 -3.339 3.957 1.00 0.00 N ATOM 237 CA LEU A 17 1.180 -4.259 3.476 1.00 0.00 C ATOM 238 C LEU A 17 1.803 -5.374 2.623 1.00 0.00 C ATOM 239 O LEU A 17 1.309 -6.481 2.571 1.00 0.00 O ATOM 240 CB LEU A 17 0.225 -3.360 2.663 1.00 0.00 C ATOM 241 CG LEU A 17 0.028 -3.898 1.240 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.767 -5.204 1.294 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.737 -2.869 0.407 1.00 0.00 C ATOM 0 H LEU A 17 2.212 -2.396 3.570 1.00 0.00 H new ATOM 0 HA LEU A 17 0.646 -4.763 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.739 -3.300 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.625 -2.347 2.619 1.00 0.00 H new ATOM 0 HG LEU A 17 1.000 -4.083 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.907 -5.587 0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.221 -5.938 1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.740 -5.019 1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.877 -3.251 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.710 -2.683 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.170 -1.939 0.368 1.00 0.00 H new ATOM 255 N VAL A 18 2.884 -5.081 1.960 1.00 0.00 N ATOM 256 CA VAL A 18 3.543 -6.117 1.115 1.00 0.00 C ATOM 257 C VAL A 18 4.369 -7.062 1.990 1.00 0.00 C ATOM 258 O VAL A 18 4.584 -8.208 1.651 1.00 0.00 O ATOM 259 CB VAL A 18 4.450 -5.334 0.165 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.430 -6.292 -0.514 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.596 -4.642 -0.900 1.00 0.00 C ATOM 0 H VAL A 18 3.341 -4.169 1.965 1.00 0.00 H new ATOM 0 HA VAL A 18 2.823 -6.732 0.575 1.00 0.00 H new ATOM 0 HB VAL A 18 5.006 -4.586 0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.076 -5.733 -1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.039 -6.786 0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.875 -7.041 -1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.242 -4.084 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.040 -5.391 -1.464 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.897 -3.958 -0.418 1.00 0.00 H new ATOM 271 N ALA A 19 4.831 -6.590 3.114 1.00 0.00 N ATOM 272 CA ALA A 19 5.641 -7.461 4.014 1.00 0.00 C ATOM 273 C ALA A 19 4.738 -8.474 4.719 1.00 0.00 C ATOM 274 O ALA A 19 5.073 -9.636 4.847 1.00 0.00 O ATOM 275 CB ALA A 19 6.272 -6.505 5.028 1.00 0.00 C ATOM 0 H ALA A 19 4.683 -5.638 3.450 1.00 0.00 H new ATOM 0 HA ALA A 19 6.394 -8.032 3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.886 -7.071 5.728 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.894 -5.779 4.505 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.486 -5.983 5.574 1.00 0.00 H new ATOM 281 N LEU A 20 3.594 -8.046 5.179 1.00 0.00 N ATOM 282 CA LEU A 20 2.671 -8.988 5.875 1.00 0.00 C ATOM 283 C LEU A 20 2.055 -9.965 4.868 1.00 0.00 C ATOM 284 O LEU A 20 2.035 -11.159 5.082 1.00 0.00 O ATOM 285 CB LEU A 20 1.590 -8.102 6.495 1.00 0.00 C ATOM 286 CG LEU A 20 1.934 -7.826 7.960 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.062 -6.686 8.484 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.679 -9.085 8.789 1.00 0.00 C ATOM 0 H LEU A 20 3.259 -7.086 5.103 1.00 0.00 H new ATOM 0 HA LEU A 20 3.184 -9.588 6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.514 -7.164 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.619 -8.592 6.425 1.00 0.00 H new ATOM 0 HG LEU A 20 2.984 -7.545 8.039 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.308 -6.490 9.528 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.244 -5.788 7.894 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.011 -6.966 8.405 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.924 -8.889 9.833 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.629 -9.367 8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.302 -9.898 8.417 1.00 0.00 H new ATOM 300 N VAL A 21 1.556 -9.463 3.772 1.00 0.00 N ATOM 301 CA VAL A 21 0.945 -10.363 2.751 1.00 0.00 C ATOM 302 C VAL A 21 2.036 -11.166 2.038 1.00 0.00 C ATOM 303 O VAL A 21 1.782 -12.207 1.468 1.00 0.00 O ATOM 304 CB VAL A 21 0.239 -9.429 1.769 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.419 -10.254 0.661 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.831 -8.625 2.509 1.00 0.00 C ATOM 0 H VAL A 21 1.544 -8.470 3.539 1.00 0.00 H new ATOM 0 HA VAL A 21 0.256 -11.083 3.193 1.00 0.00 H new ATOM 0 HB VAL A 21 0.968 -8.747 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.922 -9.587 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.343 -10.827 0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.147 -10.937 1.099 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.335 -7.959 1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.559 -9.307 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.363 -8.036 3.298 1.00 0.00 H new ATOM 316 N GLY A 22 3.251 -10.687 2.067 1.00 0.00 N ATOM 317 CA GLY A 22 4.358 -11.422 1.391 1.00 0.00 C ATOM 318 C GLY A 22 4.692 -12.683 2.188 1.00 0.00 C ATOM 319 O GLY A 22 5.234 -13.636 1.664 1.00 0.00 O ATOM 0 H GLY A 22 3.524 -9.820 2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.066 -11.688 0.375 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.238 -10.784 1.313 1.00 0.00 H new ATOM 323 N ALA A 23 4.371 -12.700 3.453 1.00 0.00 N ATOM 324 CA ALA A 23 4.671 -13.903 4.283 1.00 0.00 C ATOM 325 C ALA A 23 3.617 -14.987 4.041 1.00 0.00 C ATOM 326 O ALA A 23 3.889 -16.166 4.148 1.00 0.00 O ATOM 327 CB ALA A 23 4.617 -13.412 5.729 1.00 0.00 C ATOM 0 H ALA A 23 3.914 -11.934 3.948 1.00 0.00 H new ATOM 0 HA ALA A 23 5.639 -14.342 4.040 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.828 -14.242 6.403 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.360 -12.628 5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.624 -13.015 5.942 1.00 0.00 H new ATOM 333 N ALA A 24 2.414 -14.596 3.717 1.00 0.00 N ATOM 334 CA ALA A 24 1.345 -15.607 3.468 1.00 0.00 C ATOM 335 C ALA A 24 1.323 -15.999 1.987 1.00 0.00 C ATOM 336 O ALA A 24 0.819 -17.041 1.618 1.00 0.00 O ATOM 337 CB ALA A 24 0.042 -14.910 3.858 1.00 0.00 C ATOM 0 H ALA A 24 2.125 -13.623 3.614 1.00 0.00 H new ATOM 0 HA ALA A 24 1.502 -16.524 4.037 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.795 -15.591 3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.084 -14.620 4.908 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.094 -14.021 3.242 1.00 0.00 H new ATOM 343 N ALA A 25 1.864 -15.170 1.137 1.00 0.00 N ATOM 344 CA ALA A 25 1.874 -15.494 -0.318 1.00 0.00 C ATOM 345 C ALA A 25 2.799 -16.684 -0.587 1.00 0.00 C ATOM 346 O ALA A 25 2.733 -17.314 -1.624 1.00 0.00 O ATOM 347 CB ALA A 25 2.407 -14.235 -1.002 1.00 0.00 C ATOM 0 H ALA A 25 2.300 -14.282 1.387 1.00 0.00 H new ATOM 0 HA ALA A 25 0.886 -15.769 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.445 -14.395 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.748 -13.395 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.409 -14.017 -0.632 1.00 0.00 H new ATOM 353 N VAL A 26 3.658 -16.996 0.342 1.00 0.00 N ATOM 354 CA VAL A 26 4.588 -18.145 0.146 1.00 0.00 C ATOM 355 C VAL A 26 3.911 -19.448 0.574 1.00 0.00 C ATOM 356 O VAL A 26 4.319 -20.527 0.194 1.00 0.00 O ATOM 357 CB VAL A 26 5.789 -17.844 1.042 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.748 -19.035 1.026 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.515 -16.601 0.522 1.00 0.00 C ATOM 0 H VAL A 26 3.757 -16.505 1.230 1.00 0.00 H new ATOM 0 HA VAL A 26 4.881 -18.266 -0.897 1.00 0.00 H new ATOM 0 HB VAL A 26 5.446 -17.666 2.061 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.605 -18.821 1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.233 -19.922 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.091 -19.212 0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.372 -16.386 1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.858 -16.780 -0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.833 -15.751 0.531 1.00 0.00 H new ATOM 369 N THR A 27 2.876 -19.353 1.361 1.00 0.00 N ATOM 370 CA THR A 27 2.166 -20.584 1.815 1.00 0.00 C ATOM 371 C THR A 27 0.848 -20.739 1.055 1.00 0.00 C ATOM 372 O THR A 27 0.156 -21.729 1.189 1.00 0.00 O ATOM 373 CB THR A 27 1.906 -20.365 3.307 1.00 0.00 C ATOM 374 OG1 THR A 27 3.145 -20.275 3.995 1.00 0.00 O ATOM 375 CG2 THR A 27 1.096 -21.537 3.863 1.00 0.00 C ATOM 0 H THR A 27 2.490 -18.476 1.710 1.00 0.00 H new ATOM 0 HA THR A 27 2.746 -21.489 1.634 1.00 0.00 H new ATOM 0 HB THR A 27 1.346 -19.440 3.446 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.979 -20.133 4.950 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.911 -21.380 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.145 -21.604 3.335 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.654 -22.463 3.725 1.00 0.00 H new