USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 140 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 15 SER OG : rot -35:sc= 0.0306 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= 0.537 (180deg=0.396) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0.14 K(o=0.14,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 5.362 4.494 -8.920 1.00 0.00 N ATOM 224 CA SER A 15 3.949 4.725 -9.421 1.00 0.00 C ATOM 225 C SER A 15 3.498 3.653 -10.417 1.00 0.00 C ATOM 226 O SER A 15 2.544 2.959 -10.148 1.00 0.00 O ATOM 227 CB SER A 15 3.840 6.100 -10.080 1.00 0.00 C ATOM 228 OG SER A 15 4.805 6.222 -11.126 1.00 0.00 O ATOM 0 HA SER A 15 3.294 4.670 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.837 6.240 -10.482 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.998 6.881 -9.337 1.00 0.00 H new ATOM 0 HG SER A 15 5.623 5.746 -10.873 1.00 0.00 H new ATOM 234 N MET A 16 4.160 3.497 -11.548 1.00 0.00 N ATOM 235 CA MET A 16 3.737 2.417 -12.509 1.00 0.00 C ATOM 236 C MET A 16 4.255 1.070 -11.984 1.00 0.00 C ATOM 237 O MET A 16 3.689 0.036 -12.301 1.00 0.00 O ATOM 238 CB MET A 16 4.274 2.690 -13.922 1.00 0.00 C ATOM 239 CG MET A 16 3.493 3.841 -14.568 1.00 0.00 C ATOM 240 SD MET A 16 2.852 3.313 -16.179 1.00 0.00 S ATOM 241 CE MET A 16 4.360 3.595 -17.141 1.00 0.00 C ATOM 0 H MET A 16 4.959 4.059 -11.843 1.00 0.00 H new ATOM 0 HA MET A 16 2.649 2.397 -12.576 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.334 2.940 -13.875 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.186 1.792 -14.533 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.671 4.145 -13.920 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.140 4.710 -14.690 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.182 3.328 -18.183 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.640 4.646 -17.078 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.167 2.980 -16.742 1.00 0.00 H new ATOM 251 N GLU A 17 5.246 1.079 -11.093 1.00 0.00 N ATOM 252 CA GLU A 17 5.677 -0.213 -10.449 1.00 0.00 C ATOM 253 C GLU A 17 4.570 -0.586 -9.469 1.00 0.00 C ATOM 254 O GLU A 17 4.306 -1.754 -9.230 1.00 0.00 O ATOM 255 CB GLU A 17 6.978 -0.080 -9.644 1.00 0.00 C ATOM 256 CG GLU A 17 8.081 0.609 -10.440 1.00 0.00 C ATOM 257 CD GLU A 17 8.227 0.011 -11.850 1.00 0.00 C ATOM 258 OE1 GLU A 17 8.788 -1.067 -11.964 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.778 0.648 -12.792 1.00 0.00 O ATOM 0 H GLU A 17 5.759 1.909 -10.795 1.00 0.00 H new ATOM 0 HA GLU A 17 5.851 -0.952 -11.231 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.783 0.485 -8.733 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.317 -1.070 -9.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.862 1.674 -10.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.027 0.516 -9.906 1.00 0.00 H new ATOM 266 N ARG A 18 3.910 0.426 -8.908 1.00 0.00 N ATOM 267 CA ARG A 18 2.823 0.185 -7.960 1.00 0.00 C ATOM 268 C ARG A 18 1.508 0.107 -8.697 1.00 0.00 C ATOM 269 O ARG A 18 1.173 -0.967 -9.126 1.00 0.00 O ATOM 270 CB ARG A 18 2.716 1.255 -6.877 1.00 0.00 C ATOM 271 CG ARG A 18 3.346 2.600 -7.181 1.00 0.00 C ATOM 272 CD ARG A 18 2.450 3.619 -6.519 1.00 0.00 C ATOM 273 NE ARG A 18 3.230 4.797 -6.042 1.00 0.00 N ATOM 274 CZ ARG A 18 2.610 5.854 -5.591 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.214 5.893 -4.341 1.00 0.00 N ATOM 276 NH2 ARG A 18 2.392 6.872 -6.390 1.00 0.00 N ATOM 0 H ARG A 18 4.106 1.410 -9.090 1.00 0.00 H new ATOM 0 HA ARG A 18 3.052 -0.759 -7.465 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.660 1.416 -6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.172 0.864 -5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.362 2.656 -6.789 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.409 2.771 -8.256 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.686 3.947 -7.224 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.931 3.159 -5.678 1.00 0.00 H new ATOM 0 HE ARG A 18 4.249 4.777 -6.068 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.391 5.099 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.729 6.717 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.707 6.836 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.908 7.699 -6.041 1.00 0.00 H new ATOM 290 N VAL A 19 0.794 1.251 -8.852 1.00 0.00 N ATOM 291 CA VAL A 19 -0.536 1.368 -9.557 1.00 0.00 C ATOM 292 C VAL A 19 -1.522 0.268 -9.088 1.00 0.00 C ATOM 293 O VAL A 19 -2.454 0.558 -8.359 1.00 0.00 O ATOM 294 CB VAL A 19 -0.332 1.427 -11.106 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.950 0.695 -11.497 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.522 0.811 -11.868 1.00 0.00 C ATOM 0 H VAL A 19 1.123 2.145 -8.487 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.008 2.310 -9.279 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.260 2.479 -11.382 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.081 0.743 -12.578 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.802 1.166 -11.007 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.883 -0.347 -11.186 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.339 0.873 -12.941 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.637 -0.234 -11.579 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.433 1.358 -11.624 1.00 0.00 H new ATOM 306 N GLU A 20 -1.256 -0.983 -9.415 1.00 0.00 N ATOM 307 CA GLU A 20 -2.083 -2.125 -8.901 1.00 0.00 C ATOM 308 C GLU A 20 -1.955 -2.110 -7.360 1.00 0.00 C ATOM 309 O GLU A 20 -2.902 -2.382 -6.650 1.00 0.00 O ATOM 310 CB GLU A 20 -1.545 -3.456 -9.442 1.00 0.00 C ATOM 311 CG GLU A 20 -2.713 -4.435 -9.648 1.00 0.00 C ATOM 312 CD GLU A 20 -2.681 -5.540 -8.577 1.00 0.00 C ATOM 313 OE1 GLU A 20 -2.878 -5.228 -7.410 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.472 -6.683 -8.943 1.00 0.00 O ATOM 0 H GLU A 20 -0.488 -1.261 -10.026 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.121 -2.023 -9.219 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.022 -3.293 -10.385 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.821 -3.878 -8.745 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.660 -3.897 -9.597 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.652 -4.880 -10.641 1.00 0.00 H new ATOM 321 N TRP A 21 -0.774 -1.706 -6.872 1.00 0.00 N ATOM 322 CA TRP A 21 -0.488 -1.539 -5.422 1.00 0.00 C ATOM 323 C TRP A 21 -1.573 -0.686 -4.793 1.00 0.00 C ATOM 324 O TRP A 21 -2.039 -0.959 -3.710 1.00 0.00 O ATOM 325 CB TRP A 21 0.872 -0.797 -5.368 1.00 0.00 C ATOM 326 CG TRP A 21 0.915 0.474 -4.510 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.500 1.716 -4.852 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.441 0.605 -3.202 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.809 2.586 -3.825 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.375 1.933 -2.771 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.963 -0.321 -2.392 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.849 2.313 -1.518 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.447 0.008 -1.128 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.397 1.337 -0.685 1.00 0.00 C ATOM 0 H TRP A 21 0.022 -1.482 -7.469 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.457 -2.487 -4.886 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.626 -1.489 -4.993 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.159 -0.533 -6.386 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.008 1.983 -5.776 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.635 3.591 -3.852 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.011 -1.347 -2.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.794 3.343 -1.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.860 -0.760 -0.490 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.778 1.602 0.290 1.00 0.00 H new ATOM 345 N LEU A 22 -1.896 0.387 -5.471 1.00 0.00 N ATOM 346 CA LEU A 22 -2.872 1.349 -4.954 1.00 0.00 C ATOM 347 C LEU A 22 -4.279 0.703 -4.905 1.00 0.00 C ATOM 348 O LEU A 22 -5.028 0.901 -3.962 1.00 0.00 O ATOM 349 CB LEU A 22 -2.796 2.653 -5.819 1.00 0.00 C ATOM 350 CG LEU A 22 -4.007 2.840 -6.763 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.146 3.558 -6.027 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.578 3.684 -7.967 1.00 0.00 C ATOM 0 H LEU A 22 -1.505 0.627 -6.382 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.644 1.633 -3.927 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.726 3.515 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.882 2.632 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.356 1.862 -7.094 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.993 3.684 -6.702 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.453 2.965 -5.166 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.802 4.536 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.427 3.820 -8.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.228 4.657 -7.623 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.774 3.176 -8.499 1.00 0.00 H new ATOM 364 N ARG A 23 -4.607 -0.090 -5.909 1.00 0.00 N ATOM 365 CA ARG A 23 -5.922 -0.803 -5.965 1.00 0.00 C ATOM 366 C ARG A 23 -5.964 -1.867 -4.839 1.00 0.00 C ATOM 367 O ARG A 23 -6.962 -1.996 -4.146 1.00 0.00 O ATOM 368 CB ARG A 23 -6.029 -1.444 -7.359 1.00 0.00 C ATOM 369 CG ARG A 23 -7.219 -2.418 -7.456 1.00 0.00 C ATOM 370 CD ARG A 23 -6.742 -3.765 -8.024 1.00 0.00 C ATOM 371 NE ARG A 23 -5.745 -4.389 -7.092 1.00 0.00 N ATOM 372 CZ ARG A 23 -6.083 -5.399 -6.335 1.00 0.00 C ATOM 373 NH1 ARG A 23 -6.973 -5.240 -5.386 1.00 0.00 N ATOM 374 NH2 ARG A 23 -5.519 -6.566 -6.521 1.00 0.00 N ATOM 0 H ARG A 23 -3.999 -0.272 -6.707 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.764 -0.128 -5.812 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.138 -0.662 -8.110 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.105 -1.976 -7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.663 -2.564 -6.471 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.995 -1.997 -8.096 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.592 -4.433 -8.161 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.292 -3.617 -9.006 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.795 -4.021 -7.049 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.403 -4.327 -5.238 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.236 -6.029 -4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.819 -6.683 -7.254 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.779 -7.358 -5.933 1.00 0.00 H new ATOM 388 N LYS A 24 -4.874 -2.597 -4.635 1.00 0.00 N ATOM 389 CA LYS A 24 -4.811 -3.622 -3.538 1.00 0.00 C ATOM 390 C LYS A 24 -4.715 -2.906 -2.172 1.00 0.00 C ATOM 391 O LYS A 24 -5.231 -3.400 -1.193 1.00 0.00 O ATOM 392 CB LYS A 24 -3.584 -4.529 -3.738 1.00 0.00 C ATOM 393 CG LYS A 24 -3.975 -6.002 -3.526 1.00 0.00 C ATOM 394 CD LYS A 24 -3.432 -6.510 -2.179 1.00 0.00 C ATOM 395 CE LYS A 24 -4.555 -6.518 -1.133 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.167 -7.373 0.027 1.00 0.00 N ATOM 0 H LYS A 24 -4.022 -2.519 -5.191 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.712 -4.235 -3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.181 -4.392 -4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.797 -4.249 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.060 -6.104 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.579 -6.611 -4.339 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.025 -7.514 -2.296 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.614 -5.872 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.755 -5.501 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.476 -6.893 -1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.011 -7.595 0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.741 -8.256 -0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.478 -6.865 0.618 1.00 0.00 H new ATOM 410 N LYS A 25 -4.064 -1.743 -2.121 1.00 0.00 N ATOM 411 CA LYS A 25 -3.916 -0.944 -0.844 1.00 0.00 C ATOM 412 C LYS A 25 -5.279 -0.755 -0.155 1.00 0.00 C ATOM 413 O LYS A 25 -5.370 -0.857 1.056 1.00 0.00 O ATOM 414 CB LYS A 25 -3.333 0.439 -1.174 1.00 0.00 C ATOM 415 CG LYS A 25 -1.831 0.463 -0.886 1.00 0.00 C ATOM 416 CD LYS A 25 -1.438 1.859 -0.389 1.00 0.00 C ATOM 417 CE LYS A 25 -0.425 1.740 0.752 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.131 1.480 2.045 1.00 0.00 N ATOM 0 H LYS A 25 -3.622 -1.311 -2.932 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.252 -1.488 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.513 0.677 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.836 1.204 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.580 -0.288 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.271 0.213 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.011 2.439 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.323 2.395 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.276 0.932 0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.159 2.657 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.433 1.401 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.782 2.265 2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.669 0.593 1.974 1.00 0.00 H new ATOM 432 N LEU A 26 -6.334 -0.505 -0.929 1.00 0.00 N ATOM 433 CA LEU A 26 -7.721 -0.333 -0.346 1.00 0.00 C ATOM 434 C LEU A 26 -8.089 -1.580 0.486 1.00 0.00 C ATOM 435 O LEU A 26 -8.718 -1.472 1.518 1.00 0.00 O ATOM 436 CB LEU A 26 -8.767 -0.154 -1.471 1.00 0.00 C ATOM 437 CG LEU A 26 -8.372 0.992 -2.422 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.367 1.049 -3.585 1.00 0.00 C ATOM 439 CD2 LEU A 26 -8.386 2.333 -1.675 1.00 0.00 C ATOM 0 H LEU A 26 -6.288 -0.413 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.722 0.555 0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.861 -1.082 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.744 0.053 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.366 0.809 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.091 1.859 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.349 0.103 -4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.370 1.226 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.105 3.134 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.387 2.522 -1.286 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.676 2.296 -0.848 1.00 0.00 H new ATOM 451 N GLN A 27 -7.665 -2.751 0.043 1.00 0.00 N ATOM 452 CA GLN A 27 -7.932 -4.028 0.789 1.00 0.00 C ATOM 453 C GLN A 27 -6.858 -4.210 1.891 1.00 0.00 C ATOM 454 O GLN A 27 -7.157 -4.704 2.966 1.00 0.00 O ATOM 455 CB GLN A 27 -7.865 -5.230 -0.175 1.00 0.00 C ATOM 456 CG GLN A 27 -8.638 -4.937 -1.475 1.00 0.00 C ATOM 457 CD GLN A 27 -8.571 -6.155 -2.404 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.502 -6.550 -2.831 1.00 0.00 O ATOM 459 NE2 GLN A 27 -9.669 -6.770 -2.749 1.00 0.00 N ATOM 0 H GLN A 27 -7.136 -2.873 -0.820 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.925 -3.977 1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.825 -5.456 -0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.282 -6.113 0.309 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.677 -4.700 -1.246 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.214 -4.065 -1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.569 -6.445 -2.395 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.628 -7.576 -3.373 1.00 0.00 H new ATOM 468 N ASP A 28 -5.613 -3.818 1.616 1.00 0.00 N ATOM 469 CA ASP A 28 -4.488 -3.955 2.613 1.00 0.00 C ATOM 470 C ASP A 28 -4.782 -3.175 3.912 1.00 0.00 C ATOM 471 O ASP A 28 -4.502 -3.665 4.995 1.00 0.00 O ATOM 472 CB ASP A 28 -3.178 -3.399 2.009 1.00 0.00 C ATOM 473 CG ASP A 28 -2.603 -4.359 0.959 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.236 -5.466 1.321 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.513 -3.962 -0.188 1.00 0.00 O ATOM 0 H ASP A 28 -5.334 -3.404 0.727 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.390 -5.015 2.846 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.368 -2.427 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.447 -3.241 2.802 1.00 0.00 H new ATOM 480 N VAL A 29 -5.307 -1.961 3.814 1.00 0.00 N ATOM 481 CA VAL A 29 -5.577 -1.134 5.049 1.00 0.00 C ATOM 482 C VAL A 29 -7.008 -0.551 5.068 1.00 0.00 C ATOM 483 O VAL A 29 -7.262 0.423 5.756 1.00 0.00 O ATOM 484 CB VAL A 29 -4.494 -0.040 5.224 1.00 0.00 C ATOM 485 CG1 VAL A 29 -3.626 -0.384 6.437 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.578 0.094 3.991 1.00 0.00 C ATOM 0 H VAL A 29 -5.558 -1.511 2.934 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.517 -1.800 5.910 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.013 0.909 5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.861 0.382 6.566 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.250 -0.428 7.330 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.148 -1.351 6.280 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.839 0.875 4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.069 -0.853 3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.178 0.355 3.119 1.00 0.00 H new