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+ 179:sc= 0.126 (180deg=0.125) USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.169 (180deg=-1.41!) USER MOD Single : A 27 GLN : amide:sc= -1.35 K(o=-1.4,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 6.179 3.734 -10.307 1.00 0.00 N ATOM 224 CA SER A 15 5.100 4.502 -11.005 1.00 0.00 C ATOM 225 C SER A 15 4.045 3.526 -11.552 1.00 0.00 C ATOM 226 O SER A 15 2.861 3.732 -11.346 1.00 0.00 O ATOM 227 CB SER A 15 5.680 5.325 -12.163 1.00 0.00 C ATOM 228 OG SER A 15 5.612 6.708 -11.836 1.00 0.00 O ATOM 0 HA SER A 15 4.641 5.182 -10.288 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.714 5.034 -12.349 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.123 5.128 -13.079 1.00 0.00 H new ATOM 0 HG SER A 15 5.983 7.237 -12.573 1.00 0.00 H new ATOM 234 N MET A 16 4.466 2.474 -12.248 1.00 0.00 N ATOM 235 CA MET A 16 3.487 1.489 -12.821 1.00 0.00 C ATOM 236 C MET A 16 3.316 0.240 -11.916 1.00 0.00 C ATOM 237 O MET A 16 2.379 -0.518 -12.119 1.00 0.00 O ATOM 238 CB MET A 16 3.941 1.071 -14.227 1.00 0.00 C ATOM 239 CG MET A 16 2.751 0.516 -15.019 1.00 0.00 C ATOM 240 SD MET A 16 2.966 0.890 -16.778 1.00 0.00 S ATOM 241 CE MET A 16 4.012 -0.529 -17.191 1.00 0.00 C ATOM 0 H MET A 16 5.446 2.264 -12.438 1.00 0.00 H new ATOM 0 HA MET A 16 2.515 1.978 -12.878 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.369 1.927 -14.749 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.725 0.317 -14.156 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.674 -0.561 -14.872 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.822 0.954 -14.654 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.268 -0.496 -18.250 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.924 -0.494 -16.595 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.474 -1.452 -16.977 1.00 0.00 H new ATOM 251 N GLU A 17 4.124 0.044 -10.879 1.00 0.00 N ATOM 252 CA GLU A 17 3.868 -1.095 -9.948 1.00 0.00 C ATOM 253 C GLU A 17 3.048 -0.479 -8.786 1.00 0.00 C ATOM 254 O GLU A 17 2.234 -1.139 -8.191 1.00 0.00 O ATOM 255 CB GLU A 17 5.170 -1.758 -9.436 1.00 0.00 C ATOM 256 CG GLU A 17 6.388 -1.468 -10.340 1.00 0.00 C ATOM 257 CD GLU A 17 6.248 -2.200 -11.681 1.00 0.00 C ATOM 258 OE1 GLU A 17 6.407 -3.410 -11.693 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.988 -1.536 -12.672 1.00 0.00 O ATOM 0 H GLU A 17 4.934 0.621 -10.651 1.00 0.00 H new ATOM 0 HA GLU A 17 3.335 -1.902 -10.452 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.380 -1.403 -8.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.021 -2.836 -9.370 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.474 -0.395 -10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.303 -1.785 -9.840 1.00 0.00 H new ATOM 266 N ARG A 18 3.244 0.827 -8.530 1.00 0.00 N ATOM 267 CA ARG A 18 2.511 1.622 -7.495 1.00 0.00 C ATOM 268 C ARG A 18 1.034 1.675 -7.839 1.00 0.00 C ATOM 269 O ARG A 18 0.176 1.554 -7.001 1.00 0.00 O ATOM 270 CB ARG A 18 3.136 3.052 -7.542 1.00 0.00 C ATOM 271 CG ARG A 18 2.142 4.199 -7.826 1.00 0.00 C ATOM 272 CD ARG A 18 2.906 5.391 -8.386 1.00 0.00 C ATOM 273 NE ARG A 18 2.499 6.644 -7.682 1.00 0.00 N ATOM 274 CZ ARG A 18 3.349 7.631 -7.562 1.00 0.00 C ATOM 275 NH1 ARG A 18 3.495 8.490 -8.543 1.00 0.00 N ATOM 276 NH2 ARG A 18 4.052 7.754 -6.462 1.00 0.00 N ATOM 0 H ARG A 18 3.929 1.383 -9.042 1.00 0.00 H new ATOM 0 HA ARG A 18 2.598 1.182 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.627 3.247 -6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.911 3.067 -8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.382 3.872 -8.536 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.622 4.482 -6.911 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.978 5.232 -8.269 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.712 5.487 -9.454 1.00 0.00 H new ATOM 0 HE ARG A 18 1.559 6.730 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.946 8.387 -9.397 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.157 9.261 -8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.935 7.082 -5.704 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.716 8.522 -6.364 1.00 0.00 H new ATOM 290 N VAL A 19 0.784 1.921 -9.080 1.00 0.00 N ATOM 291 CA VAL A 19 -0.593 2.068 -9.610 1.00 0.00 C ATOM 292 C VAL A 19 -1.404 0.765 -9.340 1.00 0.00 C ATOM 293 O VAL A 19 -2.513 0.826 -8.839 1.00 0.00 O ATOM 294 CB VAL A 19 -0.501 2.433 -11.118 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.548 1.577 -11.785 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.856 2.262 -11.821 1.00 0.00 C ATOM 0 H VAL A 19 1.511 2.032 -9.786 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.129 2.872 -9.106 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.218 3.482 -11.199 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.610 1.835 -12.842 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.514 1.751 -11.312 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.278 0.526 -11.684 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.756 2.526 -12.874 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.182 1.225 -11.736 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.594 2.914 -11.353 1.00 0.00 H new ATOM 306 N GLU A 20 -0.820 -0.398 -9.608 1.00 0.00 N ATOM 307 CA GLU A 20 -1.508 -1.712 -9.314 1.00 0.00 C ATOM 308 C GLU A 20 -1.377 -2.009 -7.805 1.00 0.00 C ATOM 309 O GLU A 20 -2.284 -2.542 -7.189 1.00 0.00 O ATOM 310 CB GLU A 20 -0.846 -2.848 -10.117 1.00 0.00 C ATOM 311 CG GLU A 20 -0.880 -2.548 -11.631 1.00 0.00 C ATOM 312 CD GLU A 20 -2.315 -2.250 -12.101 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.123 -3.167 -12.120 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.578 -1.107 -12.429 1.00 0.00 O ATOM 0 H GLU A 20 0.109 -0.489 -10.020 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.558 -1.646 -9.598 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.186 -2.975 -9.791 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.361 -3.788 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.237 -1.696 -11.851 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.482 -3.399 -12.183 1.00 0.00 H new ATOM 321 N TRP A 21 -0.257 -1.608 -7.215 1.00 0.00 N ATOM 322 CA TRP A 21 0.008 -1.764 -5.747 1.00 0.00 C ATOM 323 C TRP A 21 -1.089 -1.051 -4.976 1.00 0.00 C ATOM 324 O TRP A 21 -1.563 -1.536 -3.968 1.00 0.00 O ATOM 325 CB TRP A 21 1.335 -1.040 -5.441 1.00 0.00 C ATOM 326 CG TRP A 21 1.655 -0.995 -3.977 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.524 -2.020 -3.115 1.00 0.00 C ATOM 328 CD2 TRP A 21 2.154 0.130 -3.203 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.923 -1.607 -1.859 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.320 -0.286 -1.863 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.480 1.460 -3.534 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.793 0.582 -0.881 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.954 2.334 -2.545 1.00 0.00 C ATOM 334 CH2 TRP A 21 3.110 1.896 -1.222 1.00 0.00 C ATOM 0 H TRP A 21 0.508 -1.162 -7.721 1.00 0.00 H new ATOM 0 HA TRP A 21 0.047 -2.818 -5.471 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.146 -1.542 -5.969 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.284 -0.022 -5.827 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.165 -3.007 -3.365 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.924 -2.204 -1.032 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.365 1.807 -4.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.913 0.240 0.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.201 3.353 -2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.476 2.577 -0.467 1.00 0.00 H new ATOM 345 N LEU A 22 -1.442 0.128 -5.448 1.00 0.00 N ATOM 346 CA LEU A 22 -2.456 0.951 -4.774 1.00 0.00 C ATOM 347 C LEU A 22 -3.808 0.226 -4.727 1.00 0.00 C ATOM 348 O LEU A 22 -4.513 0.303 -3.737 1.00 0.00 O ATOM 349 CB LEU A 22 -2.587 2.312 -5.494 1.00 0.00 C ATOM 350 CG LEU A 22 -1.886 3.444 -4.713 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.646 3.731 -3.412 1.00 0.00 C ATOM 352 CD2 LEU A 22 -0.429 3.073 -4.381 1.00 0.00 C ATOM 0 H LEU A 22 -1.050 0.546 -6.292 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.139 1.125 -3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.156 2.238 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.642 2.556 -5.620 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.882 4.333 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.145 4.531 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.666 4.035 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.668 2.831 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.038 3.890 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.413 2.169 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.121 2.897 -5.305 1.00 0.00 H new ATOM 364 N ARG A 23 -4.141 -0.506 -5.777 1.00 0.00 N ATOM 365 CA ARG A 23 -5.414 -1.302 -5.815 1.00 0.00 C ATOM 366 C ARG A 23 -5.418 -2.270 -4.613 1.00 0.00 C ATOM 367 O ARG A 23 -6.343 -2.282 -3.818 1.00 0.00 O ATOM 368 CB ARG A 23 -5.427 -2.114 -7.111 1.00 0.00 C ATOM 369 CG ARG A 23 -6.607 -1.711 -7.997 1.00 0.00 C ATOM 370 CD ARG A 23 -6.498 -2.426 -9.350 1.00 0.00 C ATOM 371 NE ARG A 23 -5.251 -1.997 -10.063 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.261 -0.946 -10.841 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.751 -1.038 -12.052 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.771 0.189 -10.410 1.00 0.00 N ATOM 0 H ARG A 23 -3.572 -0.583 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.285 -0.648 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.493 -1.960 -7.651 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.489 -3.177 -6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.547 -1.972 -7.510 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.613 -0.631 -8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.486 -3.505 -9.199 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.372 -2.199 -9.961 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.389 -2.528 -9.940 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.123 -1.927 -12.385 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.761 -0.220 -12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.382 0.252 -9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.778 1.010 -11.015 1.00 0.00 H new ATOM 388 N LYS A 24 -4.351 -3.052 -4.476 1.00 0.00 N ATOM 389 CA LYS A 24 -4.213 -4.012 -3.329 1.00 0.00 C ATOM 390 C LYS A 24 -4.092 -3.223 -2.005 1.00 0.00 C ATOM 391 O LYS A 24 -4.679 -3.608 -1.013 1.00 0.00 O ATOM 392 CB LYS A 24 -2.966 -4.885 -3.541 1.00 0.00 C ATOM 393 CG LYS A 24 -3.262 -6.337 -3.141 1.00 0.00 C ATOM 394 CD LYS A 24 -3.119 -6.503 -1.618 1.00 0.00 C ATOM 395 CE LYS A 24 -4.442 -7.000 -1.019 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.675 -6.349 0.302 1.00 0.00 N ATOM 0 H LYS A 24 -3.564 -3.058 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.093 -4.653 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.657 -4.843 -4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.137 -4.498 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.270 -6.610 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.577 -7.011 -3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.320 -7.210 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.839 -5.552 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.266 -6.774 -1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.414 -8.083 -0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.580 -6.676 0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.904 -6.599 0.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.704 -5.317 0.180 1.00 0.00 H new ATOM 410 N LYS A 25 -3.362 -2.104 -2.007 1.00 0.00 N ATOM 411 CA LYS A 25 -3.218 -1.235 -0.777 1.00 0.00 C ATOM 412 C LYS A 25 -4.619 -0.830 -0.277 1.00 0.00 C ATOM 413 O LYS A 25 -4.872 -0.829 0.916 1.00 0.00 O ATOM 414 CB LYS A 25 -2.422 0.036 -1.127 1.00 0.00 C ATOM 415 CG LYS A 25 -0.920 -0.191 -0.907 1.00 0.00 C ATOM 416 CD LYS A 25 -0.481 0.455 0.421 1.00 0.00 C ATOM 417 CE LYS A 25 0.146 -0.596 1.354 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.895 -1.560 1.839 1.00 0.00 N ATOM 0 H LYS A 25 -2.857 -1.759 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.691 -1.791 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.605 0.312 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.764 0.867 -0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.703 -1.259 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.354 0.237 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.238 1.250 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.340 0.916 0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.932 -1.136 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.615 -0.101 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.624 -1.921 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.813 -1.075 1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.971 -2.354 1.171 1.00 0.00 H new ATOM 432 N LEU A 26 -5.536 -0.532 -1.196 1.00 0.00 N ATOM 433 CA LEU A 26 -6.943 -0.180 -0.812 1.00 0.00 C ATOM 434 C LEU A 26 -7.571 -1.395 -0.101 1.00 0.00 C ATOM 435 O LEU A 26 -8.219 -1.245 0.912 1.00 0.00 O ATOM 436 CB LEU A 26 -7.754 0.161 -2.074 1.00 0.00 C ATOM 437 CG LEU A 26 -9.107 0.776 -1.682 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.066 2.293 -1.884 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.215 0.177 -2.553 1.00 0.00 C ATOM 0 H LEU A 26 -5.356 -0.521 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.946 0.685 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.195 0.859 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.913 -0.739 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.308 0.557 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.028 2.723 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.282 2.722 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.860 2.515 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.174 0.614 -2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.010 0.392 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.251 -0.902 -2.404 1.00 0.00 H new ATOM 451 N GLN A 27 -7.345 -2.596 -0.617 1.00 0.00 N ATOM 452 CA GLN A 27 -7.887 -3.843 0.029 1.00 0.00 C ATOM 453 C GLN A 27 -7.230 -4.062 1.412 1.00 0.00 C ATOM 454 O GLN A 27 -7.858 -4.593 2.305 1.00 0.00 O ATOM 455 CB GLN A 27 -7.593 -5.063 -0.857 1.00 0.00 C ATOM 456 CG GLN A 27 -8.365 -4.963 -2.182 1.00 0.00 C ATOM 457 CD GLN A 27 -7.536 -5.582 -3.320 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.013 -6.672 -3.189 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.393 -4.931 -4.443 1.00 0.00 N ATOM 0 H GLN A 27 -6.803 -2.760 -1.465 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.964 -3.725 0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.523 -5.126 -1.056 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.874 -5.977 -0.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.321 -5.479 -2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.585 -3.919 -2.407 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.828 -4.016 -4.561 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.846 -5.337 -5.202 1.00 0.00 H new ATOM 468 N ASP A 28 -5.975 -3.647 1.589 1.00 0.00 N ATOM 469 CA ASP A 28 -5.264 -3.816 2.911 1.00 0.00 C ATOM 470 C ASP A 28 -5.983 -3.040 4.047 1.00 0.00 C ATOM 471 O ASP A 28 -5.771 -3.340 5.210 1.00 0.00 O ATOM 472 CB ASP A 28 -3.815 -3.303 2.788 1.00 0.00 C ATOM 473 CG ASP A 28 -2.948 -4.317 2.029 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.664 -5.366 2.581 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.580 -4.025 0.907 1.00 0.00 O ATOM 0 H ASP A 28 -5.416 -3.196 0.864 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.271 -4.877 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.805 -2.345 2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.399 -3.131 3.780 1.00 0.00 H new ATOM 480 N VAL A 29 -6.818 -2.050 3.730 1.00 0.00 N ATOM 481 CA VAL A 29 -7.533 -1.272 4.803 1.00 0.00 C ATOM 482 C VAL A 29 -9.045 -1.180 4.475 1.00 0.00 C ATOM 483 O VAL A 29 -9.875 -1.563 5.281 1.00 0.00 O ATOM 484 CB VAL A 29 -6.932 0.149 4.909 1.00 0.00 C ATOM 485 CG1 VAL A 29 -7.610 0.923 6.049 1.00 0.00 C ATOM 486 CG2 VAL A 29 -5.424 0.068 5.188 1.00 0.00 C ATOM 0 H VAL A 29 -7.028 -1.756 2.776 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.408 -1.786 5.756 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.100 0.666 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.180 1.922 6.116 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.679 1.000 5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.453 0.396 6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.013 1.075 5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.255 -0.461 6.126 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.932 -0.467 4.376 1.00 0.00 H new