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= -0.461 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 2.358 6.628 -0.425 1.00 0.00 N ATOM 134 CA GLY A 10 2.494 5.816 0.816 1.00 0.00 C ATOM 135 C GLY A 10 3.629 4.805 0.642 1.00 0.00 C ATOM 136 O GLY A 10 3.396 3.657 0.322 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.698 6.465 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.559 5.297 1.028 1.00 0.00 H new ATOM 140 N PRO A 11 4.828 5.274 0.856 1.00 0.00 N ATOM 141 CA PRO A 11 6.022 4.407 0.719 1.00 0.00 C ATOM 142 C PRO A 11 6.126 3.439 1.903 1.00 0.00 C ATOM 143 O PRO A 11 6.102 2.235 1.735 1.00 0.00 O ATOM 144 CB PRO A 11 7.185 5.397 0.719 1.00 0.00 C ATOM 145 CG PRO A 11 6.672 6.603 1.443 1.00 0.00 C ATOM 146 CD PRO A 11 5.179 6.647 1.241 1.00 0.00 C ATOM 0 HA PRO A 11 5.998 3.785 -0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.058 4.979 1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.489 5.647 -0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.914 6.546 2.504 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.139 7.510 1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.662 6.950 2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.903 7.361 0.465 1.00 0.00 H new ATOM 154 N SER A 12 6.244 3.952 3.096 1.00 0.00 N ATOM 155 CA SER A 12 6.350 3.056 4.284 1.00 0.00 C ATOM 156 C SER A 12 5.118 2.152 4.380 1.00 0.00 C ATOM 157 O SER A 12 5.227 0.958 4.574 1.00 0.00 O ATOM 158 CB SER A 12 6.419 3.999 5.485 1.00 0.00 C ATOM 159 OG SER A 12 5.100 4.371 5.866 1.00 0.00 O ATOM 0 H SER A 12 6.272 4.951 3.301 1.00 0.00 H new ATOM 0 HA SER A 12 7.219 2.400 4.230 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.926 3.511 6.317 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.001 4.886 5.233 1.00 0.00 H new ATOM 0 HG SER A 12 5.140 4.974 6.637 1.00 0.00 H new ATOM 165 N VAL A 13 3.947 2.712 4.244 1.00 0.00 N ATOM 166 CA VAL A 13 2.710 1.884 4.328 1.00 0.00 C ATOM 167 C VAL A 13 2.745 0.772 3.276 1.00 0.00 C ATOM 168 O VAL A 13 2.353 -0.349 3.530 1.00 0.00 O ATOM 169 CB VAL A 13 1.563 2.853 4.045 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.230 2.107 4.136 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.586 3.983 5.077 1.00 0.00 C ATOM 0 H VAL A 13 3.793 3.707 4.078 1.00 0.00 H new ATOM 0 HA VAL A 13 2.604 1.400 5.299 1.00 0.00 H new ATOM 0 HB VAL A 13 1.678 3.270 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.588 2.798 3.934 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.213 1.301 3.403 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.114 1.690 5.136 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.768 4.675 4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.471 3.565 6.077 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.535 4.515 5.013 1.00 0.00 H new ATOM 181 N TRP A 14 3.211 1.075 2.095 1.00 0.00 N ATOM 182 CA TRP A 14 3.270 0.034 1.028 1.00 0.00 C ATOM 183 C TRP A 14 4.249 -1.075 1.426 1.00 0.00 C ATOM 184 O TRP A 14 3.980 -2.246 1.244 1.00 0.00 O ATOM 185 CB TRP A 14 3.768 0.774 -0.217 1.00 0.00 C ATOM 186 CG TRP A 14 4.238 -0.213 -1.236 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.513 -0.332 -1.671 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.466 -1.220 -1.953 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.574 -1.346 -2.609 1.00 0.00 N ATOM 190 CE2 TRP A 14 4.338 -1.925 -2.816 1.00 0.00 C ATOM 191 CE3 TRP A 14 2.108 -1.587 -1.939 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.879 -2.957 -3.637 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.643 -2.625 -2.762 1.00 0.00 C ATOM 194 CH2 TRP A 14 2.528 -3.310 -3.609 1.00 0.00 C ATOM 0 H TRP A 14 3.553 1.997 1.823 1.00 0.00 H new ATOM 0 HA TRP A 14 2.305 -0.443 0.859 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.968 1.386 -0.632 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.580 1.450 0.051 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.348 0.268 -1.340 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.428 -1.631 -3.089 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.418 -1.067 -1.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.564 -3.479 -4.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.598 -2.898 -2.743 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.165 -4.109 -4.238 1.00 0.00 H new ATOM 205 N ALA A 15 5.380 -0.716 1.968 1.00 0.00 N ATOM 206 CA ALA A 15 6.372 -1.751 2.376 1.00 0.00 C ATOM 207 C ALA A 15 5.780 -2.653 3.462 1.00 0.00 C ATOM 208 O ALA A 15 6.124 -3.812 3.575 1.00 0.00 O ATOM 209 CB ALA A 15 7.564 -0.964 2.923 1.00 0.00 C ATOM 0 H ALA A 15 5.660 0.248 2.146 1.00 0.00 H new ATOM 0 HA ALA A 15 6.657 -2.399 1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.341 -1.657 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.960 -0.314 2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.242 -0.359 3.771 1.00 0.00 H new ATOM 215 N TYR A 16 4.892 -2.129 4.262 1.00 0.00 N ATOM 216 CA TYR A 16 4.278 -2.956 5.340 1.00 0.00 C ATOM 217 C TYR A 16 3.259 -3.929 4.741 1.00 0.00 C ATOM 218 O TYR A 16 3.353 -5.128 4.916 1.00 0.00 O ATOM 219 CB TYR A 16 3.584 -1.952 6.262 1.00 0.00 C ATOM 220 CG TYR A 16 3.848 -2.319 7.703 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.142 -2.217 8.224 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.798 -2.760 8.517 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.388 -2.556 9.561 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.043 -3.099 9.853 1.00 0.00 C ATOM 225 CZ TYR A 16 4.338 -2.997 10.375 1.00 0.00 C ATOM 226 OH TYR A 16 4.579 -3.331 11.692 1.00 0.00 O ATOM 0 H TYR A 16 4.565 -1.164 4.216 1.00 0.00 H new ATOM 0 HA TYR A 16 5.015 -3.556 5.873 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.949 -0.945 6.060 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.511 -1.947 6.068 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.952 -1.877 7.596 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.799 -2.839 8.114 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.387 -2.477 9.963 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.233 -3.439 10.481 1.00 0.00 H new ATOM 0 HH TYR A 16 3.742 -3.616 12.116 1.00 0.00 H new ATOM 236 N LEU A 17 2.284 -3.423 4.036 1.00 0.00 N ATOM 237 CA LEU A 17 1.260 -4.320 3.427 1.00 0.00 C ATOM 238 C LEU A 17 1.938 -5.329 2.491 1.00 0.00 C ATOM 239 O LEU A 17 1.402 -6.381 2.201 1.00 0.00 O ATOM 240 CB LEU A 17 0.307 -3.363 2.677 1.00 0.00 C ATOM 241 CG LEU A 17 0.287 -3.653 1.169 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.594 -4.875 0.894 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.281 -2.443 0.426 1.00 0.00 C ATOM 0 H LEU A 17 2.152 -2.428 3.855 1.00 0.00 H new ATOM 0 HA LEU A 17 0.716 -4.919 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.701 -3.462 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.618 -2.332 2.846 1.00 0.00 H new ATOM 0 HG LEU A 17 1.302 -3.851 0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.608 -5.080 -0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.193 -5.739 1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.609 -4.677 1.238 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.296 -2.647 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.296 -2.247 0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.343 -1.571 0.620 1.00 0.00 H new ATOM 255 N VAL A 18 3.111 -5.014 2.018 1.00 0.00 N ATOM 256 CA VAL A 18 3.824 -5.952 1.103 1.00 0.00 C ATOM 257 C VAL A 18 4.568 -7.018 1.911 1.00 0.00 C ATOM 258 O VAL A 18 4.555 -8.185 1.577 1.00 0.00 O ATOM 259 CB VAL A 18 4.812 -5.077 0.332 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.781 -5.967 -0.449 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.046 -4.179 -0.641 1.00 0.00 C ATOM 0 H VAL A 18 3.608 -4.148 2.225 1.00 0.00 H new ATOM 0 HA VAL A 18 3.140 -6.479 0.438 1.00 0.00 H new ATOM 0 HB VAL A 18 5.373 -4.458 1.033 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.486 -5.343 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.327 -6.606 0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.222 -6.587 -1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.750 -3.555 -1.191 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.485 -4.797 -1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.356 -3.544 -0.084 1.00 0.00 H new ATOM 271 N ALA A 19 5.216 -6.623 2.973 1.00 0.00 N ATOM 272 CA ALA A 19 5.962 -7.613 3.801 1.00 0.00 C ATOM 273 C ALA A 19 4.990 -8.608 4.442 1.00 0.00 C ATOM 274 O ALA A 19 5.359 -9.714 4.789 1.00 0.00 O ATOM 275 CB ALA A 19 6.663 -6.782 4.875 1.00 0.00 C ATOM 0 H ALA A 19 5.261 -5.659 3.303 1.00 0.00 H new ATOM 0 HA ALA A 19 6.668 -8.196 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.236 -7.440 5.528 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.335 -6.067 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.919 -6.245 5.463 1.00 0.00 H new ATOM 281 N LEU A 20 3.752 -8.227 4.599 1.00 0.00 N ATOM 282 CA LEU A 20 2.760 -9.153 5.217 1.00 0.00 C ATOM 283 C LEU A 20 2.121 -10.038 4.144 1.00 0.00 C ATOM 284 O LEU A 20 2.236 -11.248 4.172 1.00 0.00 O ATOM 285 CB LEU A 20 1.710 -8.242 5.855 1.00 0.00 C ATOM 286 CG LEU A 20 1.983 -8.119 7.354 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.737 -6.677 7.801 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.047 -9.057 8.121 1.00 0.00 C ATOM 0 H LEU A 20 3.384 -7.315 4.326 1.00 0.00 H new ATOM 0 HA LEU A 20 3.218 -9.820 5.947 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.736 -7.257 5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.712 -8.648 5.689 1.00 0.00 H new ATOM 0 HG LEU A 20 3.019 -8.391 7.558 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.932 -6.589 8.870 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.402 -6.008 7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.701 -6.405 7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.241 -8.970 9.190 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.012 -8.785 7.917 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.221 -10.085 7.803 1.00 0.00 H new ATOM 300 N VAL A 21 1.447 -9.445 3.195 1.00 0.00 N ATOM 301 CA VAL A 21 0.802 -10.256 2.122 1.00 0.00 C ATOM 302 C VAL A 21 1.835 -11.174 1.460 1.00 0.00 C ATOM 303 O VAL A 21 1.513 -12.246 0.988 1.00 0.00 O ATOM 304 CB VAL A 21 0.274 -9.233 1.117 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.241 -9.958 -0.128 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.872 -8.438 1.752 1.00 0.00 C ATOM 0 H VAL A 21 1.315 -8.437 3.116 1.00 0.00 H new ATOM 0 HA VAL A 21 0.009 -10.896 2.508 1.00 0.00 H new ATOM 0 HB VAL A 21 1.078 -8.553 0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.618 -9.228 -0.845 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.572 -10.525 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.045 -10.638 0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.249 -7.708 1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.675 -9.119 2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.508 -7.921 2.640 1.00 0.00 H new ATOM 316 N GLY A 22 3.071 -10.760 1.422 1.00 0.00 N ATOM 317 CA GLY A 22 4.122 -11.607 0.790 1.00 0.00 C ATOM 318 C GLY A 22 4.364 -12.849 1.652 1.00 0.00 C ATOM 319 O GLY A 22 4.468 -13.951 1.153 1.00 0.00 O ATOM 0 H GLY A 22 3.399 -9.872 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.812 -11.902 -0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.046 -11.039 0.684 1.00 0.00 H new ATOM 323 N ALA A 23 4.456 -12.678 2.942 1.00 0.00 N ATOM 324 CA ALA A 23 4.693 -13.848 3.836 1.00 0.00 C ATOM 325 C ALA A 23 3.507 -14.815 3.767 1.00 0.00 C ATOM 326 O ALA A 23 3.652 -16.004 3.971 1.00 0.00 O ATOM 327 CB ALA A 23 4.822 -13.256 5.240 1.00 0.00 C ATOM 0 H ALA A 23 4.377 -11.779 3.417 1.00 0.00 H new ATOM 0 HA ALA A 23 5.580 -14.413 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.998 -14.057 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.657 -12.556 5.264 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.902 -12.732 5.500 1.00 0.00 H new ATOM 333 N ALA A 24 2.337 -14.315 3.482 1.00 0.00 N ATOM 334 CA ALA A 24 1.144 -15.207 3.402 1.00 0.00 C ATOM 335 C ALA A 24 1.032 -15.815 2.002 1.00 0.00 C ATOM 336 O ALA A 24 0.367 -16.813 1.799 1.00 0.00 O ATOM 337 CB ALA A 24 -0.051 -14.296 3.689 1.00 0.00 C ATOM 0 H ALA A 24 2.154 -13.328 3.301 1.00 0.00 H new ATOM 0 HA ALA A 24 1.201 -16.038 4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.971 -14.879 3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.057 -13.856 4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.091 -13.503 2.943 1.00 0.00 H new ATOM 343 N ALA A 25 1.676 -15.223 1.034 1.00 0.00 N ATOM 344 CA ALA A 25 1.607 -15.769 -0.351 1.00 0.00 C ATOM 345 C ALA A 25 2.585 -16.936 -0.507 1.00 0.00 C ATOM 346 O ALA A 25 2.577 -17.638 -1.499 1.00 0.00 O ATOM 347 CB ALA A 25 2.011 -14.605 -1.255 1.00 0.00 C ATOM 0 H ALA A 25 2.247 -14.385 1.142 1.00 0.00 H new ATOM 0 HA ALA A 25 0.616 -16.151 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.985 -14.927 -2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.317 -13.777 -1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.020 -14.280 -1.001 1.00 0.00 H new ATOM 353 N VAL A 26 3.431 -17.147 0.464 1.00 0.00 N ATOM 354 CA VAL A 26 4.410 -18.267 0.370 1.00 0.00 C ATOM 355 C VAL A 26 3.994 -19.414 1.296 1.00 0.00 C ATOM 356 O VAL A 26 4.587 -20.475 1.288 1.00 0.00 O ATOM 357 CB VAL A 26 5.741 -17.669 0.823 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.759 -18.789 1.036 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.258 -16.709 -0.250 1.00 0.00 C ATOM 0 H VAL A 26 3.487 -16.592 1.318 1.00 0.00 H new ATOM 0 HA VAL A 26 4.470 -18.679 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 26 5.596 -17.128 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.708 -18.361 1.359 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.391 -19.475 1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.905 -19.331 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.208 -16.281 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.402 -17.251 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.533 -15.909 -0.403 1.00 0.00 H new ATOM 369 N THR A 27 2.983 -19.210 2.093 1.00 0.00 N ATOM 370 CA THR A 27 2.533 -20.291 3.018 1.00 0.00 C ATOM 371 C THR A 27 1.109 -20.730 2.665 1.00 0.00 C ATOM 372 O THR A 27 0.662 -21.790 3.054 1.00 0.00 O ATOM 373 CB THR A 27 2.571 -19.662 4.412 1.00 0.00 C ATOM 374 OG1 THR A 27 2.367 -20.672 5.390 1.00 0.00 O ATOM 375 CG2 THR A 27 1.473 -18.605 4.527 1.00 0.00 C ATOM 0 H THR A 27 2.448 -18.343 2.145 1.00 0.00 H new ATOM 0 HA THR A 27 3.163 -21.178 2.954 1.00 0.00 H new ATOM 0 HB THR A 27 3.541 -19.191 4.573 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.392 -20.272 6.284 1.00 0.00 H new ATOM 0 HG21 THR A 27 1.501 -18.158 5.521 1.00 0.00 H new ATOM 0 HG22 THR A 27 1.633 -17.831 3.776 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.501 -19.071 4.366 1.00 0.00 H new