USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0463 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 229 N VAL A 16 18.234 8.538 -2.150 1.00 34.10 N ATOM 230 CA VAL A 16 17.134 9.452 -2.435 1.00 32.23 C ATOM 231 C VAL A 16 15.888 9.076 -1.641 1.00 75.02 C ATOM 232 O VAL A 16 15.059 9.929 -1.326 1.00 43.32 O ATOM 233 CB VAL A 16 16.789 9.464 -3.936 1.00 11.42 C ATOM 234 CG1 VAL A 16 16.367 8.078 -4.399 1.00 12.35 C ATOM 235 CG2 VAL A 16 15.699 10.486 -4.223 1.00 42.30 C ATOM 0 HA VAL A 16 17.464 10.447 -2.138 1.00 32.23 H new ATOM 0 HB VAL A 16 17.681 9.750 -4.494 1.00 11.42 H new ATOM 0 HG11 VAL A 16 16.127 8.107 -5.462 1.00 12.35 H new ATOM 0 HG12 VAL A 16 17.182 7.374 -4.230 1.00 12.35 H new ATOM 0 HG13 VAL A 16 15.489 7.758 -3.838 1.00 12.35 H new ATOM 0 HG21 VAL A 16 15.467 10.481 -5.288 1.00 42.30 H new ATOM 0 HG22 VAL A 16 14.804 10.232 -3.656 1.00 42.30 H new ATOM 0 HG23 VAL A 16 16.044 11.478 -3.931 1.00 42.30 H new ATOM 245 N ASN A 17 15.762 7.792 -1.321 1.00 14.34 N ATOM 246 CA ASN A 17 14.616 7.303 -0.563 1.00 74.52 C ATOM 247 C ASN A 17 14.704 7.735 0.897 1.00 13.12 C ATOM 248 O ASN A 17 13.687 7.864 1.579 1.00 30.12 O ATOM 249 CB ASN A 17 14.534 5.777 -0.651 1.00 1.21 C ATOM 250 CG ASN A 17 13.915 5.305 -1.952 1.00 54.11 C ATOM 251 OD1 ASN A 17 14.604 4.780 -2.826 1.00 63.31 O ATOM 252 ND2 ASN A 17 12.607 5.491 -2.086 1.00 54.22 N ATOM 0 H ASN A 17 16.439 7.072 -1.575 1.00 14.34 H new ATOM 0 HA ASN A 17 13.714 7.735 -0.997 1.00 74.52 H new ATOM 0 HB2 ASN A 17 15.535 5.356 -0.554 1.00 1.21 H new ATOM 0 HB3 ASN A 17 13.947 5.399 0.186 1.00 1.21 H new ATOM 0 HD21 ASN A 17 12.134 5.194 -2.940 1.00 54.22 H new ATOM 0 HD22 ASN A 17 12.075 5.931 -1.335 1.00 54.22 H new ATOM 259 N TRP A 18 15.925 7.958 1.369 1.00 14.25 N ATOM 260 CA TRP A 18 16.146 8.377 2.749 1.00 14.10 C ATOM 261 C TRP A 18 15.413 9.681 3.046 1.00 35.41 C ATOM 262 O TRP A 18 14.594 9.748 3.962 1.00 51.51 O ATOM 263 CB TRP A 18 17.642 8.546 3.019 1.00 74.00 C ATOM 264 CG TRP A 18 17.996 8.458 4.473 1.00 45.45 C ATOM 265 CD1 TRP A 18 17.921 9.461 5.397 1.00 54.25 C ATOM 266 CD2 TRP A 18 18.485 7.306 5.167 1.00 33.25 C ATOM 267 NE1 TRP A 18 18.332 9.001 6.624 1.00 3.32 N ATOM 268 CE2 TRP A 18 18.683 7.682 6.510 1.00 34.05 C ATOM 269 CE3 TRP A 18 18.772 5.992 4.787 1.00 52.32 C ATOM 270 CZ2 TRP A 18 19.155 6.791 7.471 1.00 44.43 C ATOM 271 CZ3 TRP A 18 19.241 5.110 5.741 1.00 62.31 C ATOM 272 CH2 TRP A 18 19.429 5.512 7.070 1.00 35.21 C ATOM 0 H TRP A 18 16.777 7.856 0.817 1.00 14.25 H new ATOM 0 HA TRP A 18 15.751 7.602 3.406 1.00 14.10 H new ATOM 0 HB2 TRP A 18 18.192 7.780 2.471 1.00 74.00 H new ATOM 0 HB3 TRP A 18 17.967 9.511 2.631 1.00 74.00 H new ATOM 0 HD1 TRP A 18 17.588 10.468 5.193 1.00 54.25 H new ATOM 0 HE1 TRP A 18 18.370 9.552 7.481 1.00 3.32 H new ATOM 0 HE3 TRP A 18 18.630 5.672 3.765 1.00 52.32 H new ATOM 0 HZ2 TRP A 18 19.300 7.099 8.496 1.00 44.43 H new ATOM 0 HZ3 TRP A 18 19.467 4.093 5.458 1.00 62.31 H new ATOM 0 HH2 TRP A 18 19.797 4.798 7.792 1.00 35.21 H new ATOM 283 N GLY A 19 15.712 10.714 2.265 1.00 12.53 N ATOM 284 CA GLY A 19 15.072 12.002 2.462 1.00 52.04 C ATOM 285 C GLY A 19 13.559 11.906 2.447 1.00 21.34 C ATOM 286 O GLY A 19 12.884 12.527 3.267 1.00 0.13 O ATOM 0 H GLY A 19 16.386 10.682 1.500 1.00 12.53 H new ATOM 0 HA2 GLY A 19 15.397 12.424 3.413 1.00 52.04 H new ATOM 0 HA3 GLY A 19 15.397 12.689 1.681 1.00 52.04 H new ATOM 290 N GLU A 20 13.026 11.126 1.512 1.00 30.21 N ATOM 291 CA GLU A 20 11.583 10.953 1.394 1.00 51.33 C ATOM 292 C GLU A 20 11.011 10.284 2.640 1.00 70.40 C ATOM 293 O GLU A 20 9.929 10.638 3.106 1.00 34.53 O ATOM 294 CB GLU A 20 11.246 10.121 0.154 1.00 3.34 C ATOM 295 CG GLU A 20 11.325 10.905 -1.145 1.00 12.43 C ATOM 296 CD GLU A 20 10.337 12.055 -1.193 1.00 3.22 C ATOM 297 OE1 GLU A 20 9.133 11.814 -0.967 1.00 23.20 O ATOM 298 OE2 GLU A 20 10.770 13.197 -1.456 1.00 74.01 O ATOM 0 H GLU A 20 13.571 10.604 0.826 1.00 30.21 H new ATOM 0 HA GLU A 20 11.132 11.940 1.294 1.00 51.33 H new ATOM 0 HB2 GLU A 20 11.929 9.273 0.099 1.00 3.34 H new ATOM 0 HB3 GLU A 20 10.241 9.714 0.262 1.00 3.34 H new ATOM 0 HG2 GLU A 20 12.336 11.294 -1.270 1.00 12.43 H new ATOM 0 HG3 GLU A 20 11.136 10.233 -1.983 1.00 12.43 H new ATOM 305 N ALA A 21 11.746 9.314 3.174 1.00 64.34 N ATOM 306 CA ALA A 21 11.314 8.595 4.366 1.00 41.21 C ATOM 307 C ALA A 21 11.321 9.506 5.589 1.00 52.44 C ATOM 308 O ALA A 21 10.494 9.360 6.489 1.00 71.00 O ATOM 309 CB ALA A 21 12.203 7.384 4.603 1.00 23.43 C ATOM 0 H ALA A 21 12.644 9.008 2.800 1.00 64.34 H new ATOM 0 HA ALA A 21 10.291 8.255 4.204 1.00 41.21 H new ATOM 0 HB1 ALA A 21 11.869 6.857 5.496 1.00 23.43 H new ATOM 0 HB2 ALA A 21 12.144 6.716 3.744 1.00 23.43 H new ATOM 0 HB3 ALA A 21 13.234 7.711 4.739 1.00 23.43 H new ATOM 315 N PHE A 22 12.259 10.447 5.615 1.00 63.13 N ATOM 316 CA PHE A 22 12.374 11.381 6.728 1.00 5.24 C ATOM 317 C PHE A 22 11.106 12.218 6.870 1.00 63.11 C ATOM 318 O PHE A 22 10.402 12.132 7.876 1.00 42.21 O ATOM 319 CB PHE A 22 13.584 12.297 6.530 1.00 11.32 C ATOM 320 CG PHE A 22 14.045 12.963 7.795 1.00 24.11 C ATOM 321 CD1 PHE A 22 14.478 12.207 8.873 1.00 10.41 C ATOM 322 CD2 PHE A 22 14.047 14.344 7.906 1.00 22.01 C ATOM 323 CE1 PHE A 22 14.902 12.817 10.038 1.00 4.43 C ATOM 324 CE2 PHE A 22 14.471 14.960 9.069 1.00 71.32 C ATOM 325 CZ PHE A 22 14.900 14.195 10.136 1.00 40.21 C ATOM 0 H PHE A 22 12.951 10.583 4.878 1.00 63.13 H new ATOM 0 HA PHE A 22 12.510 10.803 7.642 1.00 5.24 H new ATOM 0 HB2 PHE A 22 14.407 11.715 6.115 1.00 11.32 H new ATOM 0 HB3 PHE A 22 13.334 13.063 5.796 1.00 11.32 H new ATOM 0 HD1 PHE A 22 14.484 11.129 8.802 1.00 10.41 H new ATOM 0 HD2 PHE A 22 13.713 14.947 7.074 1.00 22.01 H new ATOM 0 HE1 PHE A 22 15.235 12.217 10.872 1.00 4.43 H new ATOM 0 HE2 PHE A 22 14.467 16.037 9.143 1.00 71.32 H new ATOM 0 HZ PHE A 22 15.233 14.673 11.045 1.00 40.21 H new ATOM 335 N SER A 23 10.822 13.027 5.855 1.00 42.35 N ATOM 336 CA SER A 23 9.642 13.883 5.866 1.00 13.35 C ATOM 337 C SER A 23 8.377 13.061 6.094 1.00 53.14 C ATOM 338 O SER A 23 7.379 13.566 6.607 1.00 1.04 O ATOM 339 CB SER A 23 9.532 14.655 4.550 1.00 2.43 C ATOM 340 OG SER A 23 10.814 14.990 4.047 1.00 0.34 O ATOM 0 H SER A 23 11.393 13.108 5.014 1.00 42.35 H new ATOM 0 HA SER A 23 9.747 14.593 6.687 1.00 13.35 H new ATOM 0 HB2 SER A 23 8.995 14.054 3.816 1.00 2.43 H new ATOM 0 HB3 SER A 23 8.950 15.563 4.705 1.00 2.43 H new ATOM 0 HG SER A 23 10.717 15.481 3.205 1.00 0.34 H new ATOM 346 N ALA A 24 8.427 11.791 5.706 1.00 31.34 N ATOM 347 CA ALA A 24 7.287 10.897 5.869 1.00 11.00 C ATOM 348 C ALA A 24 6.787 10.901 7.310 1.00 41.33 C ATOM 349 O ALA A 24 5.656 11.299 7.583 1.00 15.22 O ATOM 350 CB ALA A 24 7.658 9.485 5.441 1.00 22.23 C ATOM 0 H ALA A 24 9.245 11.358 5.277 1.00 31.34 H new ATOM 0 HA ALA A 24 6.480 11.258 5.231 1.00 11.00 H new ATOM 0 HB1 ALA A 24 6.797 8.828 5.568 1.00 22.23 H new ATOM 0 HB2 ALA A 24 7.959 9.490 4.393 1.00 22.23 H new ATOM 0 HB3 ALA A 24 8.484 9.124 6.054 1.00 22.23 H new ATOM 356 N GLY A 25 7.639 10.455 8.228 1.00 34.02 N ATOM 357 CA GLY A 25 7.264 10.415 9.630 1.00 42.22 C ATOM 358 C GLY A 25 7.121 11.799 10.231 1.00 4.22 C ATOM 359 O GLY A 25 6.314 12.011 11.136 1.00 22.44 O ATOM 0 H GLY A 25 8.581 10.121 8.026 1.00 34.02 H new ATOM 0 HA2 GLY A 25 6.322 9.877 9.736 1.00 42.22 H new ATOM 0 HA3 GLY A 25 8.015 9.856 10.188 1.00 42.22 H new ATOM 363 N VAL A 26 7.909 12.745 9.729 1.00 55.33 N ATOM 364 CA VAL A 26 7.867 14.117 10.223 1.00 72.54 C ATOM 365 C VAL A 26 6.462 14.698 10.112 1.00 32.22 C ATOM 366 O VAL A 26 6.053 15.523 10.930 1.00 23.44 O ATOM 367 CB VAL A 26 8.847 15.021 9.452 1.00 73.24 C ATOM 368 CG1 VAL A 26 8.765 16.452 9.960 1.00 44.10 C ATOM 369 CG2 VAL A 26 10.266 14.486 9.565 1.00 62.12 C ATOM 0 H VAL A 26 8.584 12.587 8.981 1.00 55.33 H new ATOM 0 HA VAL A 26 8.162 14.085 11.272 1.00 72.54 H new ATOM 0 HB VAL A 26 8.566 15.018 8.399 1.00 73.24 H new ATOM 0 HG11 VAL A 26 9.464 17.076 9.404 1.00 44.10 H new ATOM 0 HG12 VAL A 26 7.752 16.830 9.821 1.00 44.10 H new ATOM 0 HG13 VAL A 26 9.020 16.477 11.019 1.00 44.10 H new ATOM 0 HG21 VAL A 26 10.945 15.137 9.014 1.00 62.12 H new ATOM 0 HG22 VAL A 26 10.562 14.457 10.614 1.00 62.12 H new ATOM 0 HG23 VAL A 26 10.310 13.480 9.148 1.00 62.12 H new ATOM 379 N HIS A 27 5.725 14.262 9.095 1.00 2.10 N ATOM 380 CA HIS A 27 4.364 14.739 8.878 1.00 72.53 C ATOM 381 C HIS A 27 3.460 14.350 10.043 1.00 35.44 C ATOM 382 O HIS A 27 2.597 15.124 10.457 1.00 12.25 O ATOM 383 CB HIS A 27 3.805 14.172 7.572 1.00 31.33 C ATOM 384 CG HIS A 27 2.508 14.794 7.156 1.00 40.44 C ATOM 385 ND1 HIS A 27 2.333 16.156 7.032 1.00 53.53 N ATOM 386 CD2 HIS A 27 1.320 14.233 6.832 1.00 72.40 C ATOM 387 CE1 HIS A 27 1.092 16.406 6.652 1.00 63.35 C ATOM 388 NE2 HIS A 27 0.457 15.255 6.523 1.00 72.12 N ATOM 0 H HIS A 27 6.047 13.580 8.409 1.00 2.10 H new ATOM 0 HA HIS A 27 4.393 15.827 8.811 1.00 72.53 H new ATOM 0 HB2 HIS A 27 4.539 14.317 6.779 1.00 31.33 H new ATOM 0 HB3 HIS A 27 3.664 13.097 7.683 1.00 31.33 H new ATOM 0 HD2 HIS A 27 1.093 13.177 6.819 1.00 72.40 H new ATOM 0 HE1 HIS A 27 0.669 17.384 6.477 1.00 63.35 H new ATOM 0 HE2 HIS A 27 -0.517 15.144 6.240 1.00 72.12 H new ATOM 396 N ARG A 28 3.663 13.145 10.567 1.00 14.33 N ATOM 397 CA ARG A 28 2.864 12.653 11.684 1.00 43.24 C ATOM 398 C ARG A 28 3.195 13.413 12.965 1.00 23.41 C ATOM 399 O ARG A 28 2.314 13.695 13.778 1.00 54.05 O ATOM 400 CB ARG A 28 3.104 11.156 11.889 1.00 53.32 C ATOM 401 CG ARG A 28 1.972 10.453 12.621 1.00 43.23 C ATOM 402 CD ARG A 28 2.187 10.470 14.126 1.00 1.20 C ATOM 403 NE ARG A 28 3.066 9.390 14.566 1.00 72.22 N ATOM 404 CZ ARG A 28 2.712 8.109 14.567 1.00 43.32 C ATOM 405 NH1 ARG A 28 1.505 7.751 14.153 1.00 14.21 N ATOM 406 NH2 ARG A 28 3.568 7.184 14.982 1.00 70.12 N ATOM 0 H ARG A 28 4.373 12.492 10.236 1.00 14.33 H new ATOM 0 HA ARG A 28 1.813 12.816 11.447 1.00 43.24 H new ATOM 0 HB2 ARG A 28 3.246 10.683 10.917 1.00 53.32 H new ATOM 0 HB3 ARG A 28 4.029 11.018 12.449 1.00 53.32 H new ATOM 0 HG2 ARG A 28 1.026 10.938 12.382 1.00 43.23 H new ATOM 0 HG3 ARG A 28 1.898 9.422 12.275 1.00 43.23 H new ATOM 0 HD2 ARG A 28 2.615 11.428 14.420 1.00 1.20 H new ATOM 0 HD3 ARG A 28 1.225 10.382 14.631 1.00 1.20 H new ATOM 0 HE ARG A 28 4.002 9.632 14.890 1.00 72.22 H new ATOM 0 HH11 ARG A 28 0.845 8.459 13.832 1.00 14.21 H new ATOM 0 HH12 ARG A 28 1.236 6.767 14.155 1.00 14.21 H new ATOM 0 HH21 ARG A 28 4.498 7.456 15.300 1.00 70.12 H new ATOM 0 HH22 ARG A 28 3.296 6.201 14.983 1.00 70.12 H new ATOM 420 N LEU A 29 4.471 13.740 13.140 1.00 71.22 N ATOM 421 CA LEU A 29 4.919 14.466 14.323 1.00 43.22 C ATOM 422 C LEU A 29 4.274 15.846 14.392 1.00 54.45 C ATOM 423 O LEU A 29 3.926 16.327 15.470 1.00 71.12 O ATOM 424 CB LEU A 29 6.443 14.603 14.314 1.00 12.23 C ATOM 425 CG LEU A 29 7.227 13.410 14.861 1.00 61.31 C ATOM 426 CD1 LEU A 29 7.498 12.399 13.758 1.00 63.24 C ATOM 427 CD2 LEU A 29 8.531 13.873 15.494 1.00 13.23 C ATOM 0 H LEU A 29 5.213 13.514 12.478 1.00 71.22 H new ATOM 0 HA LEU A 29 4.616 13.899 15.203 1.00 43.22 H new ATOM 0 HB2 LEU A 29 6.765 14.785 13.289 1.00 12.23 H new ATOM 0 HB3 LEU A 29 6.712 15.486 14.894 1.00 12.23 H new ATOM 0 HG LEU A 29 6.625 12.926 15.630 1.00 61.31 H new ATOM 0 HD11 LEU A 29 8.057 11.557 14.166 1.00 63.24 H new ATOM 0 HD12 LEU A 29 6.552 12.043 13.350 1.00 63.24 H new ATOM 0 HD13 LEU A 29 8.080 12.871 12.966 1.00 63.24 H new ATOM 0 HD21 LEU A 29 9.076 13.010 15.878 1.00 13.23 H new ATOM 0 HD22 LEU A 29 9.138 14.382 14.745 1.00 13.23 H new ATOM 0 HD23 LEU A 29 8.314 14.559 16.313 1.00 13.23 H new ATOM 439 N ALA A 30 4.115 16.478 13.233 1.00 35.10 N ATOM 440 CA ALA A 30 3.507 17.801 13.161 1.00 34.23 C ATOM 441 C ALA A 30 2.036 17.752 13.562 1.00 22.33 C ATOM 442 O ALA A 30 1.472 18.749 14.009 1.00 14.04 O ATOM 443 CB ALA A 30 3.655 18.374 11.760 1.00 54.32 C ATOM 0 H ALA A 30 4.399 16.095 12.331 1.00 35.10 H new ATOM 0 HA ALA A 30 4.027 18.451 13.865 1.00 34.23 H new ATOM 0 HB1 ALA A 30 3.197 19.362 11.721 1.00 54.32 H new ATOM 0 HB2 ALA A 30 4.713 18.455 11.510 1.00 54.32 H new ATOM 0 HB3 ALA A 30 3.162 17.717 11.044 1.00 54.32 H new