USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 148 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 16 ASN : amide:sc= 0.0314 X(o=0.031,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.105 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0.086 (180deg=0.0835) USER MOD Single : A 27 LYS NZ :NH3+ 134:sc= -0.219 (180deg=-2.1!) USER MOD Single : A 29 GLN : amide:sc= -0.292 K(o=-0.29,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 5.062 -5.464 -3.237 1.00 0.00 N ATOM 225 CA LEU A 15 4.306 -4.290 -2.701 1.00 0.00 C ATOM 226 C LEU A 15 5.132 -3.619 -1.592 1.00 0.00 C ATOM 227 O LEU A 15 5.048 -3.975 -0.428 1.00 0.00 O ATOM 228 CB LEU A 15 2.935 -4.767 -2.182 1.00 0.00 C ATOM 229 CG LEU A 15 1.811 -4.218 -3.079 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.023 -4.636 -4.542 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.465 -4.758 -2.590 1.00 0.00 C ATOM 0 HA LEU A 15 4.134 -3.553 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.901 -5.856 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.789 -4.431 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 15 1.823 -3.129 -3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.216 -4.236 -5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.977 -4.246 -4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.027 -5.724 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.334 -4.371 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.471 -5.847 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.298 -4.441 -1.561 1.00 0.00 H new ATOM 243 N ASN A 16 5.958 -2.670 -1.982 1.00 0.00 N ATOM 244 CA ASN A 16 6.860 -1.956 -1.015 1.00 0.00 C ATOM 245 C ASN A 16 6.121 -0.811 -0.292 1.00 0.00 C ATOM 246 O ASN A 16 6.035 -0.819 0.923 1.00 0.00 O ATOM 247 CB ASN A 16 8.077 -1.391 -1.769 1.00 0.00 C ATOM 248 CG ASN A 16 8.870 -2.535 -2.419 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.713 -3.137 -1.786 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.635 -2.865 -3.663 1.00 0.00 N ATOM 0 H ASN A 16 6.046 -2.355 -2.948 1.00 0.00 H new ATOM 0 HA ASN A 16 7.187 -2.674 -0.263 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.747 -0.687 -2.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.717 -0.839 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.159 -3.625 -4.097 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.928 -2.362 -4.199 1.00 0.00 H new ATOM 257 N SER A 17 5.614 0.184 -1.011 1.00 0.00 N ATOM 258 CA SER A 17 4.915 1.333 -0.328 1.00 0.00 C ATOM 259 C SER A 17 3.810 1.930 -1.225 1.00 0.00 C ATOM 260 O SER A 17 2.644 1.705 -0.965 1.00 0.00 O ATOM 261 CB SER A 17 5.945 2.417 0.055 1.00 0.00 C ATOM 262 OG SER A 17 6.771 2.730 -1.066 1.00 0.00 O ATOM 0 H SER A 17 5.656 0.246 -2.028 1.00 0.00 H new ATOM 0 HA SER A 17 4.438 0.956 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.429 3.314 0.398 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.561 2.067 0.883 1.00 0.00 H new ATOM 0 HG SER A 17 7.419 3.420 -0.812 1.00 0.00 H new ATOM 268 N MET A 18 4.163 2.693 -2.259 1.00 0.00 N ATOM 269 CA MET A 18 3.120 3.320 -3.165 1.00 0.00 C ATOM 270 C MET A 18 2.289 2.232 -3.885 1.00 0.00 C ATOM 271 O MET A 18 1.087 2.372 -4.037 1.00 0.00 O ATOM 272 CB MET A 18 3.792 4.258 -4.198 1.00 0.00 C ATOM 273 CG MET A 18 4.803 3.501 -5.078 1.00 0.00 C ATOM 274 SD MET A 18 5.580 4.659 -6.235 1.00 0.00 S ATOM 275 CE MET A 18 6.920 5.212 -5.151 1.00 0.00 C ATOM 0 H MET A 18 5.128 2.906 -2.511 1.00 0.00 H new ATOM 0 HA MET A 18 2.445 3.911 -2.546 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.028 4.712 -4.829 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.299 5.070 -3.677 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.562 3.028 -4.455 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.300 2.705 -5.626 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.534 5.944 -5.676 1.00 0.00 H new ATOM 0 HE2 MET A 18 6.499 5.667 -4.255 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.536 4.358 -4.869 1.00 0.00 H new ATOM 285 N GLU A 19 2.921 1.148 -4.296 1.00 0.00 N ATOM 286 CA GLU A 19 2.189 0.021 -4.972 1.00 0.00 C ATOM 287 C GLU A 19 1.298 -0.729 -3.949 1.00 0.00 C ATOM 288 O GLU A 19 0.304 -1.321 -4.327 1.00 0.00 O ATOM 289 CB GLU A 19 3.195 -0.942 -5.647 1.00 0.00 C ATOM 290 CG GLU A 19 4.209 -1.507 -4.637 1.00 0.00 C ATOM 291 CD GLU A 19 5.546 -0.756 -4.729 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.700 0.232 -4.029 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.403 -1.200 -5.473 1.00 0.00 O ATOM 0 H GLU A 19 3.924 0.997 -4.189 1.00 0.00 H new ATOM 0 HA GLU A 19 1.542 0.432 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.653 -1.763 -6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.726 -0.416 -6.440 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.808 -1.423 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.369 -2.568 -4.830 1.00 0.00 H new ATOM 300 N ARG A 20 1.635 -0.685 -2.661 1.00 0.00 N ATOM 301 CA ARG A 20 0.802 -1.368 -1.616 1.00 0.00 C ATOM 302 C ARG A 20 -0.348 -0.456 -1.198 1.00 0.00 C ATOM 303 O ARG A 20 -1.492 -0.829 -1.320 1.00 0.00 O ATOM 304 CB ARG A 20 1.684 -1.733 -0.406 1.00 0.00 C ATOM 305 CG ARG A 20 1.071 -2.919 0.351 1.00 0.00 C ATOM 306 CD ARG A 20 1.936 -3.264 1.568 1.00 0.00 C ATOM 307 NE ARG A 20 1.596 -2.346 2.700 1.00 0.00 N ATOM 308 CZ ARG A 20 0.686 -2.682 3.580 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.576 -2.412 3.346 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.041 -3.276 4.694 1.00 0.00 N ATOM 0 H ARG A 20 2.457 -0.200 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 20 0.381 -2.287 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.690 -1.986 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.776 -0.875 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.059 -2.673 0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.995 -3.783 -0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.770 -4.300 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.992 -3.170 1.315 1.00 0.00 H new ATOM 0 HE ARG A 20 2.077 -1.451 2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.845 -1.942 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.288 -2.672 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.025 -3.476 4.874 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.333 -3.538 5.380 1.00 0.00 H new ATOM 324 N VAL A 21 -0.055 0.734 -0.731 1.00 0.00 N ATOM 325 CA VAL A 21 -1.133 1.703 -0.315 1.00 0.00 C ATOM 326 C VAL A 21 -2.218 1.832 -1.427 1.00 0.00 C ATOM 327 O VAL A 21 -3.396 1.826 -1.122 1.00 0.00 O ATOM 328 CB VAL A 21 -0.475 3.074 -0.028 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.251 3.569 -1.283 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.530 4.103 0.405 1.00 0.00 C ATOM 0 H VAL A 21 0.896 1.085 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.630 1.338 0.584 1.00 0.00 H new ATOM 0 HB VAL A 21 0.242 2.954 0.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.714 4.535 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.020 2.850 -1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.464 3.675 -2.099 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.046 5.060 0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.266 4.225 -0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.027 3.755 1.310 1.00 0.00 H new ATOM 340 N GLU A 22 -1.829 1.907 -2.705 1.00 0.00 N ATOM 341 CA GLU A 22 -2.844 1.995 -3.817 1.00 0.00 C ATOM 342 C GLU A 22 -3.546 0.633 -3.977 1.00 0.00 C ATOM 343 O GLU A 22 -4.745 0.587 -4.144 1.00 0.00 O ATOM 344 CB GLU A 22 -2.179 2.403 -5.143 1.00 0.00 C ATOM 345 CG GLU A 22 -3.031 3.479 -5.853 1.00 0.00 C ATOM 346 CD GLU A 22 -4.476 2.984 -6.066 1.00 0.00 C ATOM 347 OE1 GLU A 22 -4.686 2.182 -6.961 1.00 0.00 O ATOM 348 OE2 GLU A 22 -5.347 3.413 -5.324 1.00 0.00 O ATOM 0 H GLU A 22 -0.856 1.910 -3.012 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.577 2.759 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.177 2.788 -4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.069 1.531 -5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.039 4.393 -5.259 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.582 3.728 -6.815 1.00 0.00 H new ATOM 355 N TRP A 23 -2.806 -0.468 -3.873 1.00 0.00 N ATOM 356 CA TRP A 23 -3.415 -1.855 -3.946 1.00 0.00 C ATOM 357 C TRP A 23 -4.560 -1.934 -2.933 1.00 0.00 C ATOM 358 O TRP A 23 -5.636 -2.390 -3.238 1.00 0.00 O ATOM 359 CB TRP A 23 -2.325 -2.880 -3.536 1.00 0.00 C ATOM 360 CG TRP A 23 -2.790 -4.325 -3.542 1.00 0.00 C ATOM 361 CD1 TRP A 23 -2.300 -5.233 -4.377 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.729 -5.056 -2.680 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.888 -6.457 -4.141 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.772 -6.398 -3.097 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.546 -4.698 -1.612 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.586 -7.334 -2.469 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.370 -5.638 -0.977 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.388 -6.955 -1.405 1.00 0.00 C ATOM 0 H TRP A 23 -1.795 -0.461 -3.739 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.782 -2.064 -4.951 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.477 -2.781 -4.214 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.966 -2.631 -2.538 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.551 -5.041 -5.131 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.689 -7.302 -4.677 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.545 -3.675 -1.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.593 -8.358 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.994 -5.333 -0.150 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.021 -7.679 -0.914 1.00 0.00 H new ATOM 379 N LEU A 24 -4.286 -1.497 -1.725 1.00 0.00 N ATOM 380 CA LEU A 24 -5.274 -1.537 -0.606 1.00 0.00 C ATOM 381 C LEU A 24 -6.341 -0.435 -0.800 1.00 0.00 C ATOM 382 O LEU A 24 -7.494 -0.639 -0.460 1.00 0.00 O ATOM 383 CB LEU A 24 -4.489 -1.351 0.717 1.00 0.00 C ATOM 384 CG LEU A 24 -3.651 -2.620 1.129 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.563 -3.835 1.335 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.559 -3.024 0.097 1.00 0.00 C ATOM 0 H LEU A 24 -3.383 -1.100 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.804 -2.489 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.818 -0.498 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.190 -1.112 1.517 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.153 -2.331 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.961 -4.698 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.283 -3.620 2.124 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.094 -4.052 0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.028 -3.906 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.029 -3.248 -0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.854 -2.202 -0.028 1.00 0.00 H new ATOM 398 N ARG A 25 -5.977 0.703 -1.378 1.00 0.00 N ATOM 399 CA ARG A 25 -6.971 1.807 -1.646 1.00 0.00 C ATOM 400 C ARG A 25 -7.964 1.341 -2.728 1.00 0.00 C ATOM 401 O ARG A 25 -9.169 1.410 -2.546 1.00 0.00 O ATOM 402 CB ARG A 25 -6.234 3.049 -2.172 1.00 0.00 C ATOM 403 CG ARG A 25 -6.002 4.062 -1.046 1.00 0.00 C ATOM 404 CD ARG A 25 -4.640 4.756 -1.232 1.00 0.00 C ATOM 405 NE ARG A 25 -4.461 5.226 -2.649 1.00 0.00 N ATOM 406 CZ ARG A 25 -5.145 6.243 -3.110 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.887 7.456 -2.681 1.00 0.00 N ATOM 408 NH2 ARG A 25 -6.079 6.045 -4.011 1.00 0.00 N ATOM 0 H ARG A 25 -5.024 0.911 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.497 2.048 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.278 2.754 -2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.815 3.512 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.800 4.804 -1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.033 3.558 -0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.565 5.604 -0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.838 4.066 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.799 4.747 -3.259 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.154 7.607 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.420 8.248 -3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.270 5.102 -4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.614 6.834 -4.373 1.00 0.00 H new ATOM 422 N LYS A 26 -7.443 0.862 -3.850 1.00 0.00 N ATOM 423 CA LYS A 26 -8.306 0.375 -4.976 1.00 0.00 C ATOM 424 C LYS A 26 -9.032 -0.914 -4.562 1.00 0.00 C ATOM 425 O LYS A 26 -10.228 -1.017 -4.745 1.00 0.00 O ATOM 426 CB LYS A 26 -7.436 0.102 -6.220 1.00 0.00 C ATOM 427 CG LYS A 26 -7.896 0.982 -7.390 1.00 0.00 C ATOM 428 CD LYS A 26 -9.122 0.351 -8.075 1.00 0.00 C ATOM 429 CE LYS A 26 -10.398 1.101 -7.666 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.433 0.128 -7.210 1.00 0.00 N ATOM 0 H LYS A 26 -6.441 0.791 -4.027 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.045 1.141 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.389 0.304 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.505 -0.950 -6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.145 1.980 -7.029 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.086 1.096 -8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.002 0.386 -9.158 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.203 -0.700 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.175 1.809 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.776 1.680 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.340 0.621 -7.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.545 -0.620 -7.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.137 -0.296 -6.308 1.00 0.00 H new ATOM 444 N LYS A 27 -8.315 -1.885 -4.003 1.00 0.00 N ATOM 445 CA LYS A 27 -8.947 -3.186 -3.563 1.00 0.00 C ATOM 446 C LYS A 27 -10.104 -2.923 -2.576 1.00 0.00 C ATOM 447 O LYS A 27 -11.148 -3.546 -2.681 1.00 0.00 O ATOM 448 CB LYS A 27 -7.883 -4.081 -2.898 1.00 0.00 C ATOM 449 CG LYS A 27 -8.454 -5.485 -2.632 1.00 0.00 C ATOM 450 CD LYS A 27 -7.887 -6.541 -3.618 1.00 0.00 C ATOM 451 CE LYS A 27 -7.869 -6.045 -5.080 1.00 0.00 C ATOM 452 NZ LYS A 27 -9.265 -5.863 -5.602 1.00 0.00 N ATOM 0 H LYS A 27 -7.311 -1.826 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.350 -3.692 -4.440 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.006 -4.154 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.554 -3.631 -1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.222 -5.783 -1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.540 -5.456 -2.717 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.874 -6.806 -3.316 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.486 -7.449 -3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.328 -5.101 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.334 -6.760 -5.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.335 -4.950 -6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.491 -6.633 -6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.937 -5.879 -4.809 1.00 0.00 H new ATOM 466 N LEU A 28 -9.930 -2.001 -1.639 1.00 0.00 N ATOM 467 CA LEU A 28 -11.025 -1.679 -0.656 1.00 0.00 C ATOM 468 C LEU A 28 -12.242 -1.101 -1.407 1.00 0.00 C ATOM 469 O LEU A 28 -13.365 -1.491 -1.144 1.00 0.00 O ATOM 470 CB LEU A 28 -10.517 -0.656 0.375 1.00 0.00 C ATOM 471 CG LEU A 28 -11.490 -0.572 1.566 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.698 -0.406 2.865 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.428 0.629 1.388 1.00 0.00 C ATOM 0 H LEU A 28 -9.074 -1.460 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.321 -2.591 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.526 -0.944 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.418 0.324 -0.093 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.079 -1.488 1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.388 -0.347 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.035 -1.261 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.106 0.508 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.114 0.683 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.840 1.546 1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.997 0.513 0.466 1.00 0.00 H new ATOM 485 N GLN A 29 -12.021 -0.188 -2.343 1.00 0.00 N ATOM 486 CA GLN A 29 -13.164 0.411 -3.119 1.00 0.00 C ATOM 487 C GLN A 29 -13.372 -0.321 -4.473 1.00 0.00 C ATOM 488 O GLN A 29 -13.939 0.244 -5.399 1.00 0.00 O ATOM 489 CB GLN A 29 -12.879 1.908 -3.356 1.00 0.00 C ATOM 490 CG GLN A 29 -12.938 2.672 -2.022 1.00 0.00 C ATOM 491 CD GLN A 29 -14.389 2.757 -1.523 1.00 0.00 C ATOM 492 OE1 GLN A 29 -14.877 1.848 -0.881 1.00 0.00 O ATOM 493 NE2 GLN A 29 -15.106 3.814 -1.793 1.00 0.00 N ATOM 0 H GLN A 29 -11.098 0.164 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.081 0.296 -2.541 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.897 2.032 -3.812 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.609 2.320 -4.053 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.319 2.169 -1.279 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.531 3.675 -2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.702 4.580 -2.331 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.070 3.874 -1.465 1.00 0.00 H new ATOM 502 N ASP A 30 -12.953 -1.577 -4.591 1.00 0.00 N ATOM 503 CA ASP A 30 -13.156 -2.342 -5.867 1.00 0.00 C ATOM 504 C ASP A 30 -14.572 -2.932 -5.856 1.00 0.00 C ATOM 505 O ASP A 30 -15.327 -2.741 -6.792 1.00 0.00 O ATOM 506 CB ASP A 30 -12.108 -3.472 -5.992 1.00 0.00 C ATOM 507 CG ASP A 30 -11.069 -3.126 -7.074 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.461 -2.906 -8.209 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.894 -3.094 -6.750 1.00 0.00 O ATOM 0 H ASP A 30 -12.480 -2.097 -3.852 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.035 -1.675 -6.721 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.609 -3.621 -5.034 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.604 -4.410 -6.242 1.00 0.00 H new