USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 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 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= 0.567 (180deg=0.455) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= -0.825 (180deg=-0.826) USER MOD Single : A 27 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 7.330 2.284 -9.467 1.00 0.00 N ATOM 224 CA SER A 15 6.233 3.194 -9.986 1.00 0.00 C ATOM 225 C SER A 15 5.092 2.405 -10.633 1.00 0.00 C ATOM 226 O SER A 15 3.964 2.523 -10.198 1.00 0.00 O ATOM 227 CB SER A 15 6.815 4.186 -11.002 1.00 0.00 C ATOM 228 OG SER A 15 6.429 5.507 -10.640 1.00 0.00 O ATOM 0 HA SER A 15 5.823 3.733 -9.132 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.902 4.105 -11.025 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.456 3.951 -12.004 1.00 0.00 H new ATOM 0 HG SER A 15 6.800 6.145 -11.285 1.00 0.00 H new ATOM 234 N MET A 16 5.360 1.606 -11.656 1.00 0.00 N ATOM 235 CA MET A 16 4.253 0.815 -12.313 1.00 0.00 C ATOM 236 C MET A 16 3.763 -0.340 -11.397 1.00 0.00 C ATOM 237 O MET A 16 2.776 -0.988 -11.709 1.00 0.00 O ATOM 238 CB MET A 16 4.734 0.263 -13.664 1.00 0.00 C ATOM 239 CG MET A 16 3.535 0.039 -14.591 1.00 0.00 C ATOM 240 SD MET A 16 4.041 0.295 -16.312 1.00 0.00 S ATOM 241 CE MET A 16 3.307 -1.211 -16.997 1.00 0.00 C ATOM 0 H MET A 16 6.287 1.470 -12.059 1.00 0.00 H new ATOM 0 HA MET A 16 3.409 1.484 -12.481 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.435 0.960 -14.123 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.269 -0.675 -13.514 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.147 -0.971 -14.462 1.00 0.00 H new ATOM 0 HG3 MET A 16 2.729 0.726 -14.332 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.503 -1.256 -18.068 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.745 -2.083 -16.511 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.231 -1.202 -16.825 1.00 0.00 H new ATOM 251 N GLU A 17 4.381 -0.557 -10.246 1.00 0.00 N ATOM 252 CA GLU A 17 3.861 -1.580 -9.290 1.00 0.00 C ATOM 253 C GLU A 17 2.985 -0.810 -8.276 1.00 0.00 C ATOM 254 O GLU A 17 2.028 -1.342 -7.766 1.00 0.00 O ATOM 255 CB GLU A 17 5.000 -2.322 -8.567 1.00 0.00 C ATOM 256 CG GLU A 17 6.160 -2.673 -9.507 1.00 0.00 C ATOM 257 CD GLU A 17 5.677 -3.213 -10.868 1.00 0.00 C ATOM 258 OE1 GLU A 17 5.032 -4.248 -10.886 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.974 -2.579 -11.869 1.00 0.00 O ATOM 0 H GLU A 17 5.220 -0.066 -9.938 1.00 0.00 H new ATOM 0 HA GLU A 17 3.293 -2.345 -9.820 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.372 -1.703 -7.751 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.608 -3.236 -8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.773 -1.786 -9.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.797 -3.418 -9.030 1.00 0.00 H new ATOM 266 N ARG A 18 3.303 0.476 -8.033 1.00 0.00 N ATOM 267 CA ARG A 18 2.516 1.369 -7.113 1.00 0.00 C ATOM 268 C ARG A 18 1.113 1.573 -7.669 1.00 0.00 C ATOM 269 O ARG A 18 0.150 1.681 -6.950 1.00 0.00 O ATOM 270 CB ARG A 18 3.238 2.741 -7.036 1.00 0.00 C ATOM 271 CG ARG A 18 2.577 3.863 -7.872 1.00 0.00 C ATOM 272 CD ARG A 18 3.539 5.046 -7.995 1.00 0.00 C ATOM 273 NE ARG A 18 2.981 6.307 -7.370 1.00 0.00 N ATOM 274 CZ ARG A 18 2.025 6.279 -6.463 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.318 6.080 -5.201 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.778 6.454 -6.828 1.00 0.00 N ATOM 0 H ARG A 18 4.106 0.939 -8.459 1.00 0.00 H new ATOM 0 HA ARG A 18 2.445 0.916 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.278 3.058 -5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.268 2.615 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.318 3.488 -8.862 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.649 4.184 -7.399 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.485 4.794 -7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.754 5.229 -9.048 1.00 0.00 H new ATOM 0 HE ARG A 18 3.358 7.209 -7.661 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.289 5.946 -4.918 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.575 6.059 -4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.551 6.611 -7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.035 6.433 -6.130 1.00 0.00 H new ATOM 290 N VAL A 19 1.056 1.689 -8.959 1.00 0.00 N ATOM 291 CA VAL A 19 -0.207 1.946 -9.691 1.00 0.00 C ATOM 292 C VAL A 19 -1.169 0.737 -9.483 1.00 0.00 C ATOM 293 O VAL A 19 -2.312 0.917 -9.103 1.00 0.00 O ATOM 294 CB VAL A 19 0.130 2.235 -11.189 1.00 0.00 C ATOM 295 CG1 VAL A 19 1.277 1.374 -11.629 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.090 2.018 -12.101 1.00 0.00 C ATOM 0 H VAL A 19 1.874 1.612 -9.564 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.726 2.825 -9.309 1.00 0.00 H new ATOM 0 HB VAL A 19 0.414 3.284 -11.274 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.507 1.580 -12.674 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.151 1.591 -11.015 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.007 0.324 -11.517 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.814 2.229 -13.134 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.426 0.984 -12.019 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.895 2.686 -11.797 1.00 0.00 H new ATOM 306 N GLU A 20 -0.674 -0.487 -9.648 1.00 0.00 N ATOM 307 CA GLU A 20 -1.505 -1.722 -9.378 1.00 0.00 C ATOM 308 C GLU A 20 -1.628 -1.895 -7.845 1.00 0.00 C ATOM 309 O GLU A 20 -2.641 -2.353 -7.343 1.00 0.00 O ATOM 310 CB GLU A 20 -0.808 -2.950 -9.984 1.00 0.00 C ATOM 311 CG GLU A 20 -1.066 -3.001 -11.498 1.00 0.00 C ATOM 312 CD GLU A 20 -2.404 -3.697 -11.782 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.424 -3.028 -11.732 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.385 -4.889 -12.044 1.00 0.00 O ATOM 0 H GLU A 20 0.278 -0.679 -9.961 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.494 -1.621 -9.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.264 -2.904 -9.790 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.179 -3.860 -9.512 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.079 -1.991 -11.907 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.256 -3.536 -11.995 1.00 0.00 H new ATOM 321 N TRP A 21 -0.600 -1.473 -7.114 1.00 0.00 N ATOM 322 CA TRP A 21 -0.585 -1.513 -5.618 1.00 0.00 C ATOM 323 C TRP A 21 -1.685 -0.610 -5.090 1.00 0.00 C ATOM 324 O TRP A 21 -2.305 -0.920 -4.104 1.00 0.00 O ATOM 325 CB TRP A 21 0.756 -0.931 -5.143 1.00 0.00 C ATOM 326 CG TRP A 21 0.881 -0.877 -3.652 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.407 -1.796 -2.787 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.521 0.154 -2.846 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.736 -1.411 -1.504 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.417 -0.214 -1.487 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.183 1.360 -3.160 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.946 0.578 -0.473 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.714 2.161 -2.137 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.595 1.770 -0.797 1.00 0.00 C ATOM 0 H TRP A 21 0.254 -1.091 -7.521 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.726 -2.536 -5.268 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.570 -1.533 -5.548 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.872 0.075 -5.547 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.141 -2.688 -3.055 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.503 -1.948 -0.669 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.281 1.668 -4.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.855 0.272 0.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.217 3.084 -2.384 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.006 2.391 -0.015 1.00 0.00 H new ATOM 345 N LEU A 22 -1.891 0.526 -5.736 1.00 0.00 N ATOM 346 CA LEU A 22 -2.912 1.487 -5.273 1.00 0.00 C ATOM 347 C LEU A 22 -4.314 0.846 -5.343 1.00 0.00 C ATOM 348 O LEU A 22 -5.142 1.060 -4.472 1.00 0.00 O ATOM 349 CB LEU A 22 -2.789 2.821 -6.085 1.00 0.00 C ATOM 350 CG LEU A 22 -3.878 2.979 -7.172 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.114 3.674 -6.585 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.325 3.834 -8.317 1.00 0.00 C ATOM 0 H LEU A 22 -1.380 0.814 -6.571 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.747 1.743 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.848 3.664 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.807 2.862 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.160 1.992 -7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.874 3.780 -7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.512 3.077 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.835 4.660 -6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.088 3.949 -9.087 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.044 4.815 -7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.449 3.347 -8.745 1.00 0.00 H new ATOM 364 N ARG A 23 -4.547 0.024 -6.347 1.00 0.00 N ATOM 365 CA ARG A 23 -5.846 -0.700 -6.484 1.00 0.00 C ATOM 366 C ARG A 23 -5.950 -1.736 -5.326 1.00 0.00 C ATOM 367 O ARG A 23 -7.014 -1.924 -4.759 1.00 0.00 O ATOM 368 CB ARG A 23 -5.853 -1.345 -7.891 1.00 0.00 C ATOM 369 CG ARG A 23 -6.571 -2.707 -7.933 1.00 0.00 C ATOM 370 CD ARG A 23 -5.534 -3.834 -7.825 1.00 0.00 C ATOM 371 NE ARG A 23 -4.848 -4.032 -9.139 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.149 -5.114 -9.357 1.00 0.00 C ATOM 373 NH1 ARG A 23 -2.999 -5.280 -8.752 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.599 -6.024 -10.183 1.00 0.00 N ATOM 0 H ARG A 23 -3.874 -0.175 -7.088 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.717 -0.049 -6.404 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.337 -0.665 -8.592 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.825 -1.473 -8.229 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.288 -2.778 -7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.135 -2.805 -8.861 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.800 -3.591 -7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.022 -4.759 -7.518 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.926 -3.321 -9.866 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.651 -4.565 -8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.451 -6.124 -8.920 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.493 -5.887 -10.654 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.056 -6.870 -10.355 1.00 0.00 H new ATOM 388 N LYS A 24 -4.839 -2.369 -4.959 1.00 0.00 N ATOM 389 CA LYS A 24 -4.836 -3.355 -3.824 1.00 0.00 C ATOM 390 C LYS A 24 -4.649 -2.635 -2.457 1.00 0.00 C ATOM 391 O LYS A 24 -4.835 -3.251 -1.426 1.00 0.00 O ATOM 392 CB LYS A 24 -3.687 -4.359 -4.034 1.00 0.00 C ATOM 393 CG LYS A 24 -3.990 -5.673 -3.292 1.00 0.00 C ATOM 394 CD LYS A 24 -2.969 -5.890 -2.162 1.00 0.00 C ATOM 395 CE LYS A 24 -3.704 -6.172 -0.845 1.00 0.00 C ATOM 396 NZ LYS A 24 -2.781 -6.833 0.127 1.00 0.00 N ATOM 0 H LYS A 24 -3.932 -2.237 -5.407 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.795 -3.873 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.555 -4.555 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.752 -3.934 -3.670 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.999 -5.643 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.955 -6.510 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.312 -6.724 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.338 -5.008 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.082 -5.240 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.567 -6.811 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.333 -7.231 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.260 -7.595 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.107 -6.133 0.497 1.00 0.00 H new ATOM 410 N LYS A 25 -4.281 -1.347 -2.439 1.00 0.00 N ATOM 411 CA LYS A 25 -4.074 -0.588 -1.147 1.00 0.00 C ATOM 412 C LYS A 25 -5.342 -0.640 -0.278 1.00 0.00 C ATOM 413 O LYS A 25 -5.243 -0.737 0.935 1.00 0.00 O ATOM 414 CB LYS A 25 -3.697 0.874 -1.446 1.00 0.00 C ATOM 415 CG LYS A 25 -2.167 0.998 -1.597 1.00 0.00 C ATOM 416 CD LYS A 25 -1.559 1.621 -0.332 1.00 0.00 C ATOM 417 CE LYS A 25 -1.219 0.525 0.691 1.00 0.00 C ATOM 418 NZ LYS A 25 -2.263 0.483 1.759 1.00 0.00 N ATOM 0 H LYS A 25 -4.116 -0.794 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.259 -1.059 -0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.190 1.207 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.046 1.521 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.731 0.015 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.928 1.613 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.659 2.179 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.261 2.331 0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.157 -0.443 0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.242 0.719 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.017 -0.249 2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.314 1.408 2.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.186 0.260 1.334 1.00 0.00 H new ATOM 432 N LEU A 26 -6.526 -0.622 -0.889 1.00 0.00 N ATOM 433 CA LEU A 26 -7.806 -0.728 -0.100 1.00 0.00 C ATOM 434 C LEU A 26 -7.811 -2.074 0.667 1.00 0.00 C ATOM 435 O LEU A 26 -8.235 -2.130 1.804 1.00 0.00 O ATOM 436 CB LEU A 26 -9.018 -0.665 -1.049 1.00 0.00 C ATOM 437 CG LEU A 26 -10.315 -0.499 -0.238 1.00 0.00 C ATOM 438 CD1 LEU A 26 -10.560 0.985 0.055 1.00 0.00 C ATOM 439 CD2 LEU A 26 -11.493 -1.062 -1.038 1.00 0.00 C ATOM 0 H LEU A 26 -6.652 -0.538 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.871 0.101 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.904 0.168 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.068 -1.574 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.220 -1.040 0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.480 1.095 0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.724 1.386 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.651 1.531 -0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.412 -0.945 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.583 -0.523 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.324 -2.120 -1.239 1.00 0.00 H new ATOM 451 N GLN A 27 -7.306 -3.140 0.054 1.00 0.00 N ATOM 452 CA GLN A 27 -7.235 -4.476 0.740 1.00 0.00 C ATOM 453 C GLN A 27 -6.004 -4.525 1.676 1.00 0.00 C ATOM 454 O GLN A 27 -6.053 -5.188 2.700 1.00 0.00 O ATOM 455 CB GLN A 27 -7.142 -5.606 -0.303 1.00 0.00 C ATOM 456 CG GLN A 27 -8.457 -5.709 -1.098 1.00 0.00 C ATOM 457 CD GLN A 27 -9.620 -6.079 -0.165 1.00 0.00 C ATOM 458 OE1 GLN A 27 -9.804 -7.231 0.168 1.00 0.00 O ATOM 459 NE2 GLN A 27 -10.416 -5.140 0.280 1.00 0.00 N ATOM 0 H GLN A 27 -6.940 -3.132 -0.898 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.140 -4.614 1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.312 -5.415 -0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.935 -6.553 0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.666 -4.760 -1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.358 -6.460 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.265 -4.170 0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.187 -5.378 0.904 1.00 0.00 H new ATOM 468 N ASP A 28 -4.920 -3.800 1.356 1.00 0.00 N ATOM 469 CA ASP A 28 -3.707 -3.763 2.258 1.00 0.00 C ATOM 470 C ASP A 28 -4.182 -3.242 3.628 1.00 0.00 C ATOM 471 O ASP A 28 -3.990 -3.885 4.644 1.00 0.00 O ATOM 472 CB ASP A 28 -2.638 -2.808 1.683 1.00 0.00 C ATOM 473 CG ASP A 28 -1.857 -3.481 0.546 1.00 0.00 C ATOM 474 OD1 ASP A 28 -1.137 -4.427 0.818 1.00 0.00 O ATOM 475 OD2 ASP A 28 -1.977 -3.026 -0.578 1.00 0.00 O ATOM 0 H ASP A 28 -4.836 -3.238 0.509 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.262 -4.754 2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.116 -1.901 1.314 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.950 -2.507 2.473 1.00 0.00 H new ATOM 480 N VAL A 29 -4.885 -2.116 3.624 1.00 0.00 N ATOM 481 CA VAL A 29 -5.489 -1.558 4.885 1.00 0.00 C ATOM 482 C VAL A 29 -6.840 -2.295 5.084 1.00 0.00 C ATOM 483 O VAL A 29 -7.264 -3.025 4.203 1.00 0.00 O ATOM 484 CB VAL A 29 -5.727 -0.030 4.731 1.00 0.00 C ATOM 485 CG1 VAL A 29 -6.038 0.604 6.093 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.478 0.651 4.150 1.00 0.00 C ATOM 0 H VAL A 29 -5.064 -1.559 2.788 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.830 -1.704 5.741 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.572 0.110 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.202 1.674 5.967 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.934 0.146 6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.199 0.443 6.770 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.661 1.721 4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.632 0.489 4.818 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.254 0.227 3.171 1.00 0.00 H new