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 162:sc= 0 (180deg=-0.465) USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= 0.706 (180deg=0.573) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.865 K(o=-0.87,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 5.276 4.504 -9.428 1.00 0.00 N ATOM 224 CA SER A 15 3.899 4.746 -10.015 1.00 0.00 C ATOM 225 C SER A 15 3.439 3.604 -10.946 1.00 0.00 C ATOM 226 O SER A 15 2.351 3.092 -10.766 1.00 0.00 O ATOM 227 CB SER A 15 3.862 6.081 -10.775 1.00 0.00 C ATOM 228 OG SER A 15 3.034 6.996 -10.068 1.00 0.00 O ATOM 0 HA SER A 15 3.206 4.782 -9.175 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.869 6.485 -10.875 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.478 5.929 -11.784 1.00 0.00 H new ATOM 0 HG SER A 15 3.008 7.851 -10.547 1.00 0.00 H new ATOM 234 N MET A 16 4.235 3.189 -11.918 1.00 0.00 N ATOM 235 CA MET A 16 3.801 2.043 -12.811 1.00 0.00 C ATOM 236 C MET A 16 4.230 0.706 -12.168 1.00 0.00 C ATOM 237 O MET A 16 3.622 -0.320 -12.423 1.00 0.00 O ATOM 238 CB MET A 16 4.377 2.198 -14.238 1.00 0.00 C ATOM 239 CG MET A 16 5.910 2.047 -14.240 1.00 0.00 C ATOM 240 SD MET A 16 6.660 3.454 -15.095 1.00 0.00 S ATOM 241 CE MET A 16 8.262 3.400 -14.254 1.00 0.00 C ATOM 0 H MET A 16 5.151 3.584 -12.131 1.00 0.00 H new ATOM 0 HA MET A 16 2.715 2.054 -12.907 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.934 1.449 -14.895 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.105 3.174 -14.639 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.281 1.991 -13.217 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.193 1.117 -14.733 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.995 3.963 -14.831 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.167 3.840 -13.261 1.00 0.00 H new ATOM 0 HE3 MET A 16 8.590 2.365 -14.162 1.00 0.00 H new ATOM 251 N GLU A 17 5.191 0.733 -11.254 1.00 0.00 N ATOM 252 CA GLU A 17 5.547 -0.496 -10.492 1.00 0.00 C ATOM 253 C GLU A 17 4.531 -0.595 -9.345 1.00 0.00 C ATOM 254 O GLU A 17 4.303 -1.673 -8.820 1.00 0.00 O ATOM 255 CB GLU A 17 7.000 -0.473 -9.960 1.00 0.00 C ATOM 256 CG GLU A 17 7.393 0.899 -9.398 1.00 0.00 C ATOM 257 CD GLU A 17 8.174 1.697 -10.453 1.00 0.00 C ATOM 258 OE1 GLU A 17 9.384 1.569 -10.490 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.544 2.430 -11.199 1.00 0.00 O ATOM 0 H GLU A 17 5.736 1.561 -11.013 1.00 0.00 H new ATOM 0 HA GLU A 17 5.504 -1.369 -11.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.111 -1.227 -9.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.684 -0.743 -10.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.500 1.449 -9.102 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.001 0.773 -8.502 1.00 0.00 H new ATOM 266 N ARG A 18 3.872 0.526 -8.983 1.00 0.00 N ATOM 267 CA ARG A 18 2.851 0.472 -7.931 1.00 0.00 C ATOM 268 C ARG A 18 1.494 0.242 -8.573 1.00 0.00 C ATOM 269 O ARG A 18 1.123 -0.892 -8.674 1.00 0.00 O ATOM 270 CB ARG A 18 2.872 1.705 -7.008 1.00 0.00 C ATOM 271 CG ARG A 18 2.849 3.066 -7.665 1.00 0.00 C ATOM 272 CD ARG A 18 1.563 3.742 -7.197 1.00 0.00 C ATOM 273 NE ARG A 18 1.315 5.007 -7.948 1.00 0.00 N ATOM 274 CZ ARG A 18 1.238 6.145 -7.314 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.327 6.829 -7.064 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.069 6.598 -6.930 1.00 0.00 N ATOM 0 H ARG A 18 4.025 1.448 -9.391 1.00 0.00 H new ATOM 0 HA ARG A 18 3.076 -0.366 -7.271 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.014 1.639 -6.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.766 1.646 -6.387 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.723 3.651 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.868 2.975 -8.751 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.721 3.063 -7.335 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.629 3.956 -6.130 1.00 0.00 H new ATOM 0 HE ARG A 18 1.205 4.982 -8.962 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.234 6.472 -7.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.268 7.719 -6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.776 6.061 -7.127 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.004 7.487 -6.434 1.00 0.00 H new ATOM 290 N VAL A 19 0.813 1.297 -9.037 1.00 0.00 N ATOM 291 CA VAL A 19 -0.525 1.265 -9.724 1.00 0.00 C ATOM 292 C VAL A 19 -1.473 0.167 -9.167 1.00 0.00 C ATOM 293 O VAL A 19 -2.387 0.484 -8.428 1.00 0.00 O ATOM 294 CB VAL A 19 -0.300 1.197 -11.266 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.987 0.424 -11.560 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.481 0.533 -11.998 1.00 0.00 C ATOM 0 H VAL A 19 1.177 2.246 -8.950 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.061 2.188 -9.504 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.220 2.220 -11.634 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.145 0.376 -12.637 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.831 0.931 -11.092 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.904 -0.587 -11.160 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.278 0.509 -13.069 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.611 -0.485 -11.630 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.391 1.104 -11.814 1.00 0.00 H new ATOM 306 N GLU A 20 -1.204 -1.104 -9.439 1.00 0.00 N ATOM 307 CA GLU A 20 -2.016 -2.228 -8.828 1.00 0.00 C ATOM 308 C GLU A 20 -1.934 -2.067 -7.284 1.00 0.00 C ATOM 309 O GLU A 20 -2.892 -2.301 -6.573 1.00 0.00 O ATOM 310 CB GLU A 20 -1.426 -3.595 -9.237 1.00 0.00 C ATOM 311 CG GLU A 20 -2.513 -4.491 -9.863 1.00 0.00 C ATOM 312 CD GLU A 20 -3.731 -4.604 -8.932 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.612 -5.231 -7.888 1.00 0.00 O ATOM 314 OE2 GLU A 20 -4.761 -4.054 -9.280 1.00 0.00 O ATOM 0 H GLU A 20 -0.455 -1.410 -10.060 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.049 -2.185 -9.174 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.614 -3.448 -9.949 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.999 -4.088 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.821 -4.079 -10.824 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.105 -5.483 -10.058 1.00 0.00 H new ATOM 321 N TRP A 21 -0.782 -1.578 -6.812 1.00 0.00 N ATOM 322 CA TRP A 21 -0.514 -1.251 -5.381 1.00 0.00 C ATOM 323 C TRP A 21 -1.635 -0.379 -4.845 1.00 0.00 C ATOM 324 O TRP A 21 -2.134 -0.586 -3.758 1.00 0.00 O ATOM 325 CB TRP A 21 0.812 -0.427 -5.401 1.00 0.00 C ATOM 326 CG TRP A 21 0.822 0.811 -4.518 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.469 2.066 -4.867 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.224 0.890 -3.168 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.692 2.900 -3.793 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.138 2.203 -2.704 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.651 -0.074 -2.344 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.491 2.533 -1.397 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.015 0.205 -1.033 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.938 1.517 -0.548 1.00 0.00 C ATOM 0 H TRP A 21 0.017 -1.389 -7.417 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.445 -2.142 -4.757 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.630 -1.079 -5.094 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.016 -0.122 -6.428 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.077 2.366 -5.828 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.543 3.909 -3.808 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.714 -1.090 -2.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.421 3.552 -1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.358 -0.590 -0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.221 1.741 0.470 1.00 0.00 H new ATOM 345 N LEU A 22 -1.941 0.650 -5.602 1.00 0.00 N ATOM 346 CA LEU A 22 -2.935 1.639 -5.176 1.00 0.00 C ATOM 347 C LEU A 22 -4.322 0.980 -4.978 1.00 0.00 C ATOM 348 O LEU A 22 -5.032 1.297 -4.038 1.00 0.00 O ATOM 349 CB LEU A 22 -2.931 2.831 -6.191 1.00 0.00 C ATOM 350 CG LEU A 22 -4.109 2.786 -7.191 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.323 3.520 -6.607 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.688 3.471 -8.497 1.00 0.00 C ATOM 0 H LEU A 22 -1.524 0.833 -6.515 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.676 2.047 -4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.968 3.770 -5.638 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.992 2.824 -6.745 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.376 1.747 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.148 3.483 -7.319 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.625 3.040 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.060 4.559 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.515 3.442 -9.206 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.420 4.508 -8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.829 2.950 -8.920 1.00 0.00 H new ATOM 364 N ARG A 23 -4.675 0.047 -5.839 1.00 0.00 N ATOM 365 CA ARG A 23 -5.974 -0.686 -5.723 1.00 0.00 C ATOM 366 C ARG A 23 -5.877 -1.682 -4.540 1.00 0.00 C ATOM 367 O ARG A 23 -6.792 -1.786 -3.737 1.00 0.00 O ATOM 368 CB ARG A 23 -6.214 -1.410 -7.064 1.00 0.00 C ATOM 369 CG ARG A 23 -7.220 -2.569 -6.929 1.00 0.00 C ATOM 370 CD ARG A 23 -6.460 -3.873 -6.649 1.00 0.00 C ATOM 371 NE ARG A 23 -6.975 -4.967 -7.525 1.00 0.00 N ATOM 372 CZ ARG A 23 -7.035 -6.195 -7.079 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.930 -6.833 -6.771 1.00 0.00 N ATOM 374 NH2 ARG A 23 -8.198 -6.781 -6.946 1.00 0.00 N ATOM 0 H ARG A 23 -4.101 -0.239 -6.632 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.810 -0.015 -5.525 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.583 -0.695 -7.800 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.267 -1.796 -7.441 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.922 -2.364 -6.121 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.806 -2.665 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.394 -3.727 -6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.574 -4.152 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.281 -4.756 -8.475 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.027 -6.371 -6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.974 -7.791 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.052 -6.280 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.250 -7.739 -6.599 1.00 0.00 H new ATOM 388 N LYS A 24 -4.766 -2.400 -4.438 1.00 0.00 N ATOM 389 CA LYS A 24 -4.565 -3.389 -3.324 1.00 0.00 C ATOM 390 C LYS A 24 -4.489 -2.673 -1.959 1.00 0.00 C ATOM 391 O LYS A 24 -4.892 -3.235 -0.962 1.00 0.00 O ATOM 392 CB LYS A 24 -3.268 -4.183 -3.563 1.00 0.00 C ATOM 393 CG LYS A 24 -3.605 -5.572 -4.127 1.00 0.00 C ATOM 394 CD LYS A 24 -3.750 -6.581 -2.977 1.00 0.00 C ATOM 395 CE LYS A 24 -5.144 -6.459 -2.346 1.00 0.00 C ATOM 396 NZ LYS A 24 -5.312 -7.476 -1.267 1.00 0.00 N ATOM 0 H LYS A 24 -3.985 -2.336 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.416 -4.070 -3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.624 -3.645 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.715 -4.284 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.530 -5.526 -4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.821 -5.897 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.597 -7.594 -3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.983 -6.399 -2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.279 -5.458 -1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.910 -6.598 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.319 -7.560 -1.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.958 -8.396 -1.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.776 -7.182 -0.426 1.00 0.00 H new ATOM 410 N LYS A 25 -3.987 -1.440 -1.916 1.00 0.00 N ATOM 411 CA LYS A 25 -3.887 -0.659 -0.625 1.00 0.00 C ATOM 412 C LYS A 25 -5.257 -0.605 0.081 1.00 0.00 C ATOM 413 O LYS A 25 -5.334 -0.773 1.287 1.00 0.00 O ATOM 414 CB LYS A 25 -3.427 0.778 -0.929 1.00 0.00 C ATOM 415 CG LYS A 25 -1.895 0.845 -0.990 1.00 0.00 C ATOM 416 CD LYS A 25 -1.354 1.500 0.286 1.00 0.00 C ATOM 417 CE LYS A 25 -1.391 3.028 0.148 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.570 3.654 1.229 1.00 0.00 N ATOM 0 H LYS A 25 -3.640 -0.941 -2.735 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.167 -1.155 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.850 1.110 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.797 1.456 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.482 -0.158 -1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.581 1.415 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.950 1.190 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.332 1.168 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.009 3.323 -0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.420 3.383 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.598 4.689 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.954 3.383 2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.414 3.326 1.152 1.00 0.00 H new ATOM 432 N LEU A 26 -6.333 -0.394 -0.669 1.00 0.00 N ATOM 433 CA LEU A 26 -7.713 -0.355 -0.064 1.00 0.00 C ATOM 434 C LEU A 26 -8.062 -1.741 0.522 1.00 0.00 C ATOM 435 O LEU A 26 -8.610 -1.831 1.605 1.00 0.00 O ATOM 436 CB LEU A 26 -8.741 0.023 -1.145 1.00 0.00 C ATOM 437 CG LEU A 26 -10.034 0.533 -0.489 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.966 2.054 -0.321 1.00 0.00 C ATOM 439 CD2 LEU A 26 -11.232 0.178 -1.374 1.00 0.00 C ATOM 0 H LEU A 26 -6.308 -0.247 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.737 0.389 0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.328 0.792 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.958 -0.843 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.147 0.064 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.885 2.410 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.116 2.313 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.849 2.523 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.148 0.540 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.113 0.645 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.288 -0.904 -1.493 1.00 0.00 H new ATOM 451 N GLN A 27 -7.726 -2.813 -0.187 1.00 0.00 N ATOM 452 CA GLN A 27 -8.008 -4.211 0.310 1.00 0.00 C ATOM 453 C GLN A 27 -6.942 -4.677 1.343 1.00 0.00 C ATOM 454 O GLN A 27 -7.098 -5.727 1.944 1.00 0.00 O ATOM 455 CB GLN A 27 -8.001 -5.186 -0.877 1.00 0.00 C ATOM 456 CG GLN A 27 -9.109 -4.827 -1.877 1.00 0.00 C ATOM 457 CD GLN A 27 -8.751 -5.390 -3.256 1.00 0.00 C ATOM 458 OE1 GLN A 27 -8.082 -4.742 -4.031 1.00 0.00 O ATOM 459 NE2 GLN A 27 -9.161 -6.583 -3.597 1.00 0.00 N ATOM 0 H GLN A 27 -7.265 -2.773 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.983 -4.201 0.797 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.031 -5.156 -1.374 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.144 -6.205 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.063 -5.235 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.227 -3.745 -1.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.724 -7.133 -2.949 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.918 -6.964 -4.511 1.00 0.00 H new ATOM 468 N ASP A 28 -5.869 -3.917 1.547 1.00 0.00 N ATOM 469 CA ASP A 28 -4.799 -4.307 2.531 1.00 0.00 C ATOM 470 C ASP A 28 -4.865 -3.431 3.813 1.00 0.00 C ATOM 471 O ASP A 28 -4.228 -3.754 4.802 1.00 0.00 O ATOM 472 CB ASP A 28 -3.416 -4.133 1.864 1.00 0.00 C ATOM 473 CG ASP A 28 -3.179 -5.193 0.761 1.00 0.00 C ATOM 474 OD1 ASP A 28 -3.664 -6.308 0.893 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.502 -4.867 -0.198 1.00 0.00 O ATOM 0 H ASP A 28 -5.696 -3.035 1.064 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.956 -5.346 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.342 -3.135 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.634 -4.212 2.620 1.00 0.00 H new ATOM 480 N VAL A 29 -5.618 -2.333 3.804 1.00 0.00 N ATOM 481 CA VAL A 29 -5.712 -1.442 5.013 1.00 0.00 C ATOM 482 C VAL A 29 -7.178 -1.344 5.481 1.00 0.00 C ATOM 483 O VAL A 29 -7.498 -1.870 6.528 1.00 0.00 O ATOM 484 CB VAL A 29 -5.157 -0.068 4.636 1.00 0.00 C ATOM 485 CG1 VAL A 29 -5.300 0.901 5.813 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.677 -0.211 4.261 1.00 0.00 C ATOM 0 H VAL A 29 -6.170 -2.023 3.004 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.131 -1.852 5.839 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.717 0.327 3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.901 1.876 5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.353 1.002 6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.748 0.516 6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.274 0.765 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.123 -0.610 5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.580 -0.890 3.414 1.00 0.00 H new