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= -0.0972 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 3.065 7.630 1.468 1.00 0.00 N ATOM 134 CA GLY A 10 3.074 6.451 2.378 1.00 0.00 C ATOM 135 C GLY A 10 4.040 5.393 1.841 1.00 0.00 C ATOM 136 O GLY A 10 3.628 4.331 1.424 1.00 0.00 O ATOM 0 HA2 GLY A 10 3.374 6.756 3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.070 6.034 2.458 1.00 0.00 H new ATOM 140 N PRO A 11 5.304 5.726 1.872 1.00 0.00 N ATOM 141 CA PRO A 11 6.349 4.793 1.382 1.00 0.00 C ATOM 142 C PRO A 11 6.505 3.612 2.346 1.00 0.00 C ATOM 143 O PRO A 11 6.449 2.465 1.950 1.00 0.00 O ATOM 144 CB PRO A 11 7.611 5.651 1.362 1.00 0.00 C ATOM 145 CG PRO A 11 7.357 6.733 2.361 1.00 0.00 C ATOM 146 CD PRO A 11 5.873 6.987 2.360 1.00 0.00 C ATOM 0 HA PRO A 11 6.118 4.361 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.491 5.066 1.629 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.792 6.064 0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.697 6.432 3.352 1.00 0.00 H new ATOM 0 HG3 PRO A 11 7.904 7.638 2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.508 7.231 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.610 7.822 1.711 1.00 0.00 H new ATOM 154 N SER A 12 6.700 3.883 3.608 1.00 0.00 N ATOM 155 CA SER A 12 6.859 2.772 4.590 1.00 0.00 C ATOM 156 C SER A 12 5.555 1.978 4.703 1.00 0.00 C ATOM 157 O SER A 12 5.527 0.783 4.489 1.00 0.00 O ATOM 158 CB SER A 12 7.188 3.458 5.915 1.00 0.00 C ATOM 159 OG SER A 12 6.171 4.402 6.224 1.00 0.00 O ATOM 0 H SER A 12 6.756 4.823 4.001 1.00 0.00 H new ATOM 0 HA SER A 12 7.635 2.066 4.295 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.266 2.717 6.711 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.155 3.957 5.848 1.00 0.00 H new ATOM 0 HG SER A 12 6.380 4.841 7.075 1.00 0.00 H new ATOM 165 N VAL A 13 4.476 2.632 5.035 1.00 0.00 N ATOM 166 CA VAL A 13 3.177 1.910 5.158 1.00 0.00 C ATOM 167 C VAL A 13 2.938 1.046 3.917 1.00 0.00 C ATOM 168 O VAL A 13 2.575 -0.110 4.015 1.00 0.00 O ATOM 169 CB VAL A 13 2.121 3.010 5.260 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.725 2.389 5.179 1.00 0.00 C ATOM 171 CG2 VAL A 13 2.275 3.739 6.596 1.00 0.00 C ATOM 0 H VAL A 13 4.437 3.633 5.226 1.00 0.00 H new ATOM 0 HA VAL A 13 3.152 1.243 6.020 1.00 0.00 H new ATOM 0 HB VAL A 13 2.252 3.716 4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.027 3.174 5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.614 1.867 4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.593 1.683 5.999 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.523 4.524 6.671 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.143 3.031 7.414 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.269 4.182 6.656 1.00 0.00 H new ATOM 181 N TRP A 14 3.141 1.597 2.753 1.00 0.00 N ATOM 182 CA TRP A 14 2.926 0.805 1.508 1.00 0.00 C ATOM 183 C TRP A 14 3.778 -0.467 1.543 1.00 0.00 C ATOM 184 O TRP A 14 3.284 -1.562 1.357 1.00 0.00 O ATOM 185 CB TRP A 14 3.377 1.723 0.372 1.00 0.00 C ATOM 186 CG TRP A 14 3.518 0.929 -0.886 1.00 0.00 C ATOM 187 CD1 TRP A 14 4.689 0.669 -1.512 1.00 0.00 C ATOM 188 CD2 TRP A 14 2.478 0.289 -1.681 1.00 0.00 C ATOM 189 NE1 TRP A 14 4.433 -0.090 -2.640 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.085 -0.351 -2.786 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.080 0.202 -1.548 1.00 0.00 C ATOM 192 CZ2 TRP A 14 2.333 -1.052 -3.729 1.00 0.00 C ATOM 193 CZ3 TRP A 14 0.320 -0.503 -2.496 1.00 0.00 C ATOM 194 CH2 TRP A 14 0.945 -1.129 -3.584 1.00 0.00 C ATOM 0 H TRP A 14 3.446 2.560 2.609 1.00 0.00 H new ATOM 0 HA TRP A 14 1.889 0.491 1.389 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.653 2.525 0.229 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.327 2.193 0.626 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.664 1.000 -1.185 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.152 -0.417 -3.285 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.589 0.680 -0.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.820 -1.532 -4.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.753 -0.563 -2.386 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.355 -1.670 -4.309 1.00 0.00 H new ATOM 205 N ALA A 15 5.055 -0.333 1.782 1.00 0.00 N ATOM 206 CA ALA A 15 5.931 -1.539 1.832 1.00 0.00 C ATOM 207 C ALA A 15 5.428 -2.503 2.908 1.00 0.00 C ATOM 208 O ALA A 15 5.700 -3.686 2.868 1.00 0.00 O ATOM 209 CB ALA A 15 7.318 -1.009 2.189 1.00 0.00 C ATOM 0 H ALA A 15 5.528 0.556 1.944 1.00 0.00 H new ATOM 0 HA ALA A 15 5.939 -2.087 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.022 -1.840 2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.647 -0.306 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.277 -0.503 3.153 1.00 0.00 H new ATOM 215 N TYR A 16 4.696 -2.007 3.866 1.00 0.00 N ATOM 216 CA TYR A 16 4.173 -2.896 4.942 1.00 0.00 C ATOM 217 C TYR A 16 3.082 -3.812 4.381 1.00 0.00 C ATOM 218 O TYR A 16 3.077 -5.004 4.616 1.00 0.00 O ATOM 219 CB TYR A 16 3.591 -1.950 5.992 1.00 0.00 C ATOM 220 CG TYR A 16 4.011 -2.407 7.368 1.00 0.00 C ATOM 221 CD1 TYR A 16 5.269 -2.052 7.870 1.00 0.00 C ATOM 222 CD2 TYR A 16 3.143 -3.184 8.142 1.00 0.00 C ATOM 223 CE1 TYR A 16 5.658 -2.475 9.147 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.532 -3.609 9.418 1.00 0.00 C ATOM 225 CZ TYR A 16 4.790 -3.254 9.920 1.00 0.00 C ATOM 226 OH TYR A 16 5.173 -3.671 11.179 1.00 0.00 O ATOM 0 H TYR A 16 4.437 -1.024 3.951 1.00 0.00 H new ATOM 0 HA TYR A 16 4.947 -3.539 5.360 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.939 -0.933 5.813 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.504 -1.933 5.919 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.939 -1.452 7.272 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.172 -3.456 7.755 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.628 -2.200 9.535 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.862 -4.210 10.015 1.00 0.00 H new ATOM 0 HH TYR A 16 4.454 -4.202 11.581 1.00 0.00 H new ATOM 236 N LEU A 17 2.158 -3.264 3.641 1.00 0.00 N ATOM 237 CA LEU A 17 1.069 -4.101 3.064 1.00 0.00 C ATOM 238 C LEU A 17 1.654 -5.093 2.052 1.00 0.00 C ATOM 239 O LEU A 17 1.135 -6.173 1.850 1.00 0.00 O ATOM 240 CB LEU A 17 0.108 -3.087 2.410 1.00 0.00 C ATOM 241 CG LEU A 17 -0.004 -3.315 0.896 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.878 -4.541 0.626 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.637 -2.086 0.242 1.00 0.00 C ATOM 0 H LEU A 17 2.110 -2.271 3.411 1.00 0.00 H new ATOM 0 HA LEU A 17 0.549 -4.709 3.804 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.878 -3.172 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.461 -2.074 2.601 1.00 0.00 H new ATOM 0 HG LEU A 17 0.990 -3.479 0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.957 -4.702 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.429 -5.418 1.092 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.872 -4.378 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.717 -2.247 -0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.631 -1.923 0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.015 -1.211 0.433 1.00 0.00 H new ATOM 255 N VAL A 18 2.732 -4.731 1.416 1.00 0.00 N ATOM 256 CA VAL A 18 3.355 -5.648 0.418 1.00 0.00 C ATOM 257 C VAL A 18 4.071 -6.798 1.133 1.00 0.00 C ATOM 258 O VAL A 18 3.712 -7.950 0.992 1.00 0.00 O ATOM 259 CB VAL A 18 4.358 -4.782 -0.345 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.010 -5.610 -1.453 1.00 0.00 C ATOM 261 CG2 VAL A 18 3.629 -3.587 -0.966 1.00 0.00 C ATOM 0 H VAL A 18 3.210 -3.839 1.543 1.00 0.00 H new ATOM 0 HA VAL A 18 2.618 -6.098 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 18 5.126 -4.426 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.725 -4.992 -1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.528 -6.462 -1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.243 -5.967 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.342 -2.968 -1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.862 -3.945 -1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.163 -2.995 -0.178 1.00 0.00 H new ATOM 271 N ALA A 19 5.081 -6.494 1.901 1.00 0.00 N ATOM 272 CA ALA A 19 5.819 -7.567 2.626 1.00 0.00 C ATOM 273 C ALA A 19 4.848 -8.423 3.442 1.00 0.00 C ATOM 274 O ALA A 19 5.128 -9.561 3.764 1.00 0.00 O ATOM 275 CB ALA A 19 6.789 -6.828 3.549 1.00 0.00 C ATOM 0 H ALA A 19 5.428 -5.548 2.058 1.00 0.00 H new ATOM 0 HA ALA A 19 6.338 -8.241 1.945 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.371 -7.552 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.461 -6.211 2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.227 -6.194 4.234 1.00 0.00 H new ATOM 281 N LEU A 20 3.708 -7.887 3.781 1.00 0.00 N ATOM 282 CA LEU A 20 2.721 -8.674 4.577 1.00 0.00 C ATOM 283 C LEU A 20 2.025 -9.705 3.685 1.00 0.00 C ATOM 284 O LEU A 20 1.885 -10.857 4.044 1.00 0.00 O ATOM 285 CB LEU A 20 1.717 -7.646 5.094 1.00 0.00 C ATOM 286 CG LEU A 20 2.173 -7.129 6.460 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.362 -5.888 6.832 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.954 -8.217 7.514 1.00 0.00 C ATOM 0 H LEU A 20 3.416 -6.939 3.542 1.00 0.00 H new ATOM 0 HA LEU A 20 3.193 -9.225 5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.633 -6.818 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.728 -8.097 5.176 1.00 0.00 H new ATOM 0 HG LEU A 20 3.231 -6.871 6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.687 -5.519 7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.517 -5.114 6.081 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.304 -6.145 6.876 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.278 -7.851 8.488 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.896 -8.474 7.557 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.532 -9.102 7.249 1.00 0.00 H new ATOM 300 N VAL A 21 1.591 -9.299 2.522 1.00 0.00 N ATOM 301 CA VAL A 21 0.907 -10.257 1.607 1.00 0.00 C ATOM 302 C VAL A 21 1.901 -11.305 1.103 1.00 0.00 C ATOM 303 O VAL A 21 1.526 -12.298 0.512 1.00 0.00 O ATOM 304 CB VAL A 21 0.395 -9.399 0.449 1.00 0.00 C ATOM 305 CG1 VAL A 21 -0.235 -10.298 -0.615 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.654 -8.416 0.970 1.00 0.00 C ATOM 0 H VAL A 21 1.680 -8.347 2.167 1.00 0.00 H new ATOM 0 HA VAL A 21 0.100 -10.798 2.100 1.00 0.00 H new ATOM 0 HB VAL A 21 1.227 -8.847 0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.599 -9.685 -1.440 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.511 -11.000 -0.987 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.067 -10.851 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.020 -7.804 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.485 -8.969 1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.206 -7.774 1.728 1.00 0.00 H new ATOM 316 N GLY A 22 3.167 -11.092 1.334 1.00 0.00 N ATOM 317 CA GLY A 22 4.187 -12.075 0.870 1.00 0.00 C ATOM 318 C GLY A 22 4.396 -13.140 1.949 1.00 0.00 C ATOM 319 O GLY A 22 4.776 -14.258 1.665 1.00 0.00 O ATOM 0 H GLY A 22 3.540 -10.279 1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.861 -12.542 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.128 -11.567 0.658 1.00 0.00 H new ATOM 323 N ALA A 23 4.150 -12.801 3.185 1.00 0.00 N ATOM 324 CA ALA A 23 4.334 -13.794 4.281 1.00 0.00 C ATOM 325 C ALA A 23 3.232 -14.856 4.224 1.00 0.00 C ATOM 326 O ALA A 23 3.383 -15.948 4.733 1.00 0.00 O ATOM 327 CB ALA A 23 4.230 -12.981 5.573 1.00 0.00 C ATOM 0 H ALA A 23 3.830 -11.880 3.483 1.00 0.00 H new ATOM 0 HA ALA A 23 5.285 -14.321 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.355 -13.643 6.430 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.008 -12.218 5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.252 -12.502 5.624 1.00 0.00 H new ATOM 333 N ALA A 24 2.126 -14.542 3.607 1.00 0.00 N ATOM 334 CA ALA A 24 1.014 -15.533 3.516 1.00 0.00 C ATOM 335 C ALA A 24 1.103 -16.305 2.198 1.00 0.00 C ATOM 336 O ALA A 24 0.616 -17.412 2.080 1.00 0.00 O ATOM 337 CB ALA A 24 -0.266 -14.701 3.566 1.00 0.00 C ATOM 0 H ALA A 24 1.943 -13.643 3.162 1.00 0.00 H new ATOM 0 HA ALA A 24 1.050 -16.269 4.319 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.131 -15.361 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.301 -14.143 4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.280 -14.004 2.728 1.00 0.00 H new ATOM 343 N ALA A 25 1.720 -15.727 1.202 1.00 0.00 N ATOM 344 CA ALA A 25 1.836 -16.427 -0.110 1.00 0.00 C ATOM 345 C ALA A 25 2.911 -17.514 -0.038 1.00 0.00 C ATOM 346 O ALA A 25 3.037 -18.334 -0.926 1.00 0.00 O ATOM 347 CB ALA A 25 2.242 -15.338 -1.103 1.00 0.00 C ATOM 0 H ALA A 25 2.148 -14.802 1.240 1.00 0.00 H new ATOM 0 HA ALA A 25 0.907 -16.919 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.349 -15.773 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.476 -14.563 -1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.192 -14.900 -0.795 1.00 0.00 H new ATOM 353 N VAL A 26 3.685 -17.529 1.012 1.00 0.00 N ATOM 354 CA VAL A 26 4.751 -18.567 1.137 1.00 0.00 C ATOM 355 C VAL A 26 4.269 -19.720 2.020 1.00 0.00 C ATOM 356 O VAL A 26 4.969 -20.691 2.226 1.00 0.00 O ATOM 357 CB VAL A 26 5.931 -17.846 1.790 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.984 -18.871 2.212 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.548 -16.868 0.789 1.00 0.00 C ATOM 0 H VAL A 26 3.627 -16.870 1.788 1.00 0.00 H new ATOM 0 HA VAL A 26 5.020 -19.000 0.173 1.00 0.00 H new ATOM 0 HB VAL A 26 5.582 -17.299 2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.825 -18.358 2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.546 -19.570 2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.332 -19.417 1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.389 -16.354 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.896 -17.415 -0.087 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.799 -16.137 0.486 1.00 0.00 H new ATOM 369 N THR A 27 3.076 -19.623 2.543 1.00 0.00 N ATOM 370 CA THR A 27 2.553 -20.715 3.412 1.00 0.00 C ATOM 371 C THR A 27 1.477 -21.512 2.666 1.00 0.00 C ATOM 372 O THR A 27 1.307 -22.696 2.881 1.00 0.00 O ATOM 373 CB THR A 27 1.953 -20.005 4.625 1.00 0.00 C ATOM 374 OG1 THR A 27 2.995 -19.413 5.390 1.00 0.00 O ATOM 375 CG2 THR A 27 1.195 -21.015 5.488 1.00 0.00 C ATOM 0 H THR A 27 2.442 -18.836 2.406 1.00 0.00 H new ATOM 0 HA THR A 27 3.330 -21.423 3.700 1.00 0.00 H new ATOM 0 HB THR A 27 1.264 -19.230 4.288 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.611 -18.956 6.167 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.768 -20.507 6.353 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.395 -21.467 4.901 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.881 -21.792 5.826 1.00 0.00 H new