USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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 Set 1.1: A 24 LYS NZ :NH3+ -178:sc= 0.105 (180deg=-0.131) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.217 K(o=-0.11,f=-3.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -143:sc= -0.201 (180deg=-1.61) USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= 0.00665 (180deg=-2.02!) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 6.848 3.578 -10.368 1.00 0.00 N ATOM 224 CA SER A 15 5.507 4.222 -10.742 1.00 0.00 C ATOM 225 C SER A 15 4.456 3.246 -11.313 1.00 0.00 C ATOM 226 O SER A 15 3.322 3.279 -10.870 1.00 0.00 O ATOM 227 CB SER A 15 5.749 5.339 -11.757 1.00 0.00 C ATOM 228 OG SER A 15 6.312 6.463 -11.089 1.00 0.00 O ATOM 0 HA SER A 15 5.091 4.602 -9.809 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.421 4.994 -12.543 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.812 5.619 -12.239 1.00 0.00 H new ATOM 0 HG SER A 15 6.471 7.182 -11.736 1.00 0.00 H new ATOM 234 N MET A 16 4.799 2.393 -12.270 1.00 0.00 N ATOM 235 CA MET A 16 3.768 1.437 -12.839 1.00 0.00 C ATOM 236 C MET A 16 3.556 0.176 -11.940 1.00 0.00 C ATOM 237 O MET A 16 2.783 -0.702 -12.292 1.00 0.00 O ATOM 238 CB MET A 16 4.155 1.018 -14.275 1.00 0.00 C ATOM 239 CG MET A 16 5.505 0.279 -14.291 1.00 0.00 C ATOM 240 SD MET A 16 5.306 -1.336 -15.090 1.00 0.00 S ATOM 241 CE MET A 16 5.258 -2.349 -13.589 1.00 0.00 C ATOM 0 H MET A 16 5.732 2.318 -12.676 1.00 0.00 H new ATOM 0 HA MET A 16 2.819 1.972 -12.864 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.380 0.375 -14.691 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.212 1.901 -14.912 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.248 0.871 -14.825 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.872 0.149 -13.273 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.775 -3.291 -13.769 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.749 -1.816 -12.775 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.221 -2.550 -13.319 1.00 0.00 H new ATOM 251 N GLU A 17 4.156 0.121 -10.762 1.00 0.00 N ATOM 252 CA GLU A 17 3.915 -1.005 -9.808 1.00 0.00 C ATOM 253 C GLU A 17 3.012 -0.437 -8.694 1.00 0.00 C ATOM 254 O GLU A 17 2.139 -1.113 -8.206 1.00 0.00 O ATOM 255 CB GLU A 17 5.243 -1.512 -9.231 1.00 0.00 C ATOM 256 CG GLU A 17 5.041 -2.900 -8.604 1.00 0.00 C ATOM 257 CD GLU A 17 6.391 -3.491 -8.178 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.109 -3.965 -9.044 1.00 0.00 O ATOM 259 OE2 GLU A 17 6.681 -3.469 -6.994 1.00 0.00 O ATOM 0 H GLU A 17 4.812 0.825 -10.424 1.00 0.00 H new ATOM 0 HA GLU A 17 3.441 -1.853 -10.302 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.996 -1.564 -10.018 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.614 -0.814 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.380 -2.824 -7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.555 -3.563 -9.320 1.00 0.00 H new ATOM 266 N ARG A 18 3.209 0.841 -8.348 1.00 0.00 N ATOM 267 CA ARG A 18 2.390 1.568 -7.330 1.00 0.00 C ATOM 268 C ARG A 18 0.957 1.628 -7.818 1.00 0.00 C ATOM 269 O ARG A 18 0.037 1.409 -7.088 1.00 0.00 O ATOM 270 CB ARG A 18 2.907 3.001 -7.266 1.00 0.00 C ATOM 271 CG ARG A 18 4.235 3.062 -6.539 1.00 0.00 C ATOM 272 CD ARG A 18 5.327 3.259 -7.564 1.00 0.00 C ATOM 273 NE ARG A 18 6.154 4.453 -7.201 1.00 0.00 N ATOM 274 CZ ARG A 18 7.394 4.310 -6.809 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.654 3.803 -5.628 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.370 4.692 -7.594 1.00 0.00 N ATOM 0 H ARG A 18 3.943 1.417 -8.761 1.00 0.00 H new ATOM 0 HA ARG A 18 2.449 1.071 -6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.021 3.397 -8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.179 3.633 -6.757 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.237 3.881 -5.820 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.403 2.143 -5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.957 2.371 -7.613 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.890 3.395 -8.553 1.00 0.00 H new ATOM 0 HE ARG A 18 5.747 5.386 -7.260 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.889 3.520 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.621 3.692 -5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.162 5.099 -8.506 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.339 4.583 -7.294 1.00 0.00 H new ATOM 290 N VAL A 19 0.811 1.943 -9.073 1.00 0.00 N ATOM 291 CA VAL A 19 -0.520 2.046 -9.746 1.00 0.00 C ATOM 292 C VAL A 19 -1.368 0.760 -9.478 1.00 0.00 C ATOM 293 O VAL A 19 -2.512 0.857 -9.073 1.00 0.00 O ATOM 294 CB VAL A 19 -0.275 2.288 -11.268 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.862 1.405 -11.761 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.544 2.014 -12.089 1.00 0.00 C ATOM 0 H VAL A 19 1.597 2.143 -9.691 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.093 2.882 -9.344 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.005 3.335 -11.402 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.025 1.581 -12.824 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.772 1.642 -11.210 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.604 0.358 -11.602 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.340 2.192 -13.145 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.852 0.978 -11.948 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.342 2.678 -11.757 1.00 0.00 H new ATOM 306 N GLU A 20 -0.794 -0.424 -9.651 1.00 0.00 N ATOM 307 CA GLU A 20 -1.530 -1.715 -9.362 1.00 0.00 C ATOM 308 C GLU A 20 -1.463 -1.992 -7.848 1.00 0.00 C ATOM 309 O GLU A 20 -2.414 -2.477 -7.258 1.00 0.00 O ATOM 310 CB GLU A 20 -0.867 -2.866 -10.132 1.00 0.00 C ATOM 311 CG GLU A 20 -1.563 -3.066 -11.492 1.00 0.00 C ATOM 312 CD GLU A 20 -1.420 -1.812 -12.371 1.00 0.00 C ATOM 313 OE1 GLU A 20 -0.307 -1.504 -12.768 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.432 -1.185 -12.632 1.00 0.00 O ATOM 0 H GLU A 20 0.162 -0.550 -9.983 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.570 -1.632 -9.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.190 -2.650 -10.285 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.923 -3.784 -9.548 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.130 -3.925 -12.004 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.619 -3.287 -11.336 1.00 0.00 H new ATOM 321 N TRP A 21 -0.350 -1.627 -7.223 1.00 0.00 N ATOM 322 CA TRP A 21 -0.158 -1.771 -5.745 1.00 0.00 C ATOM 323 C TRP A 21 -1.252 -0.999 -5.024 1.00 0.00 C ATOM 324 O TRP A 21 -1.728 -1.415 -3.992 1.00 0.00 O ATOM 325 CB TRP A 21 1.171 -1.098 -5.379 1.00 0.00 C ATOM 326 CG TRP A 21 1.547 -1.296 -3.942 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.218 -2.353 -3.174 1.00 0.00 C ATOM 328 CD2 TRP A 21 2.318 -0.403 -3.097 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.775 -2.184 -1.924 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.457 -0.994 -1.824 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.915 0.846 -3.318 1.00 0.00 C ATOM 332 CZ2 TRP A 21 3.166 -0.368 -0.802 1.00 0.00 C ATOM 333 CZ3 TRP A 21 3.625 1.481 -2.293 1.00 0.00 C ATOM 334 CH2 TRP A 21 3.751 0.875 -1.038 1.00 0.00 C ATOM 0 H TRP A 21 0.454 -1.223 -7.704 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.177 -2.825 -5.468 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.962 -1.496 -6.015 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.102 -0.030 -5.588 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.617 -3.194 -3.486 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.691 -2.860 -1.165 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.826 1.320 -4.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.262 -0.841 0.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.079 2.445 -2.472 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.302 1.370 -0.252 1.00 0.00 H new ATOM 345 N LEU A 22 -1.599 0.155 -5.564 1.00 0.00 N ATOM 346 CA LEU A 22 -2.606 1.028 -4.943 1.00 0.00 C ATOM 347 C LEU A 22 -3.953 0.284 -4.830 1.00 0.00 C ATOM 348 O LEU A 22 -4.655 0.410 -3.840 1.00 0.00 O ATOM 349 CB LEU A 22 -2.692 2.375 -5.748 1.00 0.00 C ATOM 350 CG LEU A 22 -3.919 2.455 -6.685 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.159 2.915 -5.903 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.631 3.466 -7.801 1.00 0.00 C ATOM 0 H LEU A 22 -1.204 0.519 -6.431 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.319 1.287 -3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.726 3.208 -5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.784 2.494 -6.340 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.109 1.468 -7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.015 2.967 -6.576 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.369 2.205 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.974 3.900 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.492 3.528 -8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.439 4.446 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.757 3.144 -8.367 1.00 0.00 H new ATOM 364 N ARG A 23 -4.275 -0.520 -5.829 1.00 0.00 N ATOM 365 CA ARG A 23 -5.526 -1.339 -5.821 1.00 0.00 C ATOM 366 C ARG A 23 -5.487 -2.285 -4.601 1.00 0.00 C ATOM 367 O ARG A 23 -6.404 -2.303 -3.797 1.00 0.00 O ATOM 368 CB ARG A 23 -5.554 -2.159 -7.117 1.00 0.00 C ATOM 369 CG ARG A 23 -6.910 -2.029 -7.813 1.00 0.00 C ATOM 370 CD ARG A 23 -6.800 -2.583 -9.240 1.00 0.00 C ATOM 371 NE ARG A 23 -6.589 -1.458 -10.204 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.461 -1.353 -10.863 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.224 -2.140 -11.884 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.576 -0.461 -10.499 1.00 0.00 N ATOM 0 H ARG A 23 -3.704 -0.639 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.413 -0.709 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.763 -1.818 -7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.354 -3.207 -6.894 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.672 -2.574 -7.256 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.220 -0.984 -7.839 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.972 -3.289 -9.303 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.706 -3.131 -9.498 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.327 -0.769 -10.349 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.917 -2.833 -12.165 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.346 -2.059 -12.397 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.765 0.150 -9.704 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.697 -0.377 -11.010 1.00 0.00 H new ATOM 388 N LYS A 24 -4.400 -3.038 -4.455 1.00 0.00 N ATOM 389 CA LYS A 24 -4.240 -3.971 -3.285 1.00 0.00 C ATOM 390 C LYS A 24 -4.119 -3.160 -1.979 1.00 0.00 C ATOM 391 O LYS A 24 -4.688 -3.541 -0.977 1.00 0.00 O ATOM 392 CB LYS A 24 -2.979 -4.837 -3.478 1.00 0.00 C ATOM 393 CG LYS A 24 -3.381 -6.315 -3.630 1.00 0.00 C ATOM 394 CD LYS A 24 -2.837 -7.148 -2.454 1.00 0.00 C ATOM 395 CE LYS A 24 -3.459 -6.690 -1.123 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.895 -7.099 -1.044 1.00 0.00 N ATOM 0 H LYS A 24 -3.615 -3.040 -5.107 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.115 -4.618 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.431 -4.507 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.311 -4.718 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.467 -6.400 -3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.995 -6.708 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.056 -8.203 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.752 -7.051 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.906 -7.122 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.378 -5.607 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.306 -6.752 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.416 -6.694 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.963 -8.136 -1.075 1.00 0.00 H new ATOM 410 N LYS A 25 -3.396 -2.041 -2.002 1.00 0.00 N ATOM 411 CA LYS A 25 -3.229 -1.160 -0.785 1.00 0.00 C ATOM 412 C LYS A 25 -4.608 -0.764 -0.224 1.00 0.00 C ATOM 413 O LYS A 25 -4.806 -0.770 0.982 1.00 0.00 O ATOM 414 CB LYS A 25 -2.443 0.109 -1.166 1.00 0.00 C ATOM 415 CG LYS A 25 -0.930 -0.173 -1.132 1.00 0.00 C ATOM 416 CD LYS A 25 -0.340 0.312 0.202 1.00 0.00 C ATOM 417 CE LYS A 25 0.301 -0.860 0.961 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.747 -1.681 1.644 1.00 0.00 N ATOM 0 H LYS A 25 -2.909 -1.701 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.680 -1.712 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.736 0.442 -2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.685 0.917 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.747 -1.241 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.438 0.332 -1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.406 1.085 0.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.123 0.763 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.865 -1.484 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.010 -0.480 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.363 -2.066 2.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.573 -1.085 1.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.034 -2.464 1.023 1.00 0.00 H new ATOM 432 N LEU A 26 -5.568 -0.462 -1.095 1.00 0.00 N ATOM 433 CA LEU A 26 -6.956 -0.115 -0.631 1.00 0.00 C ATOM 434 C LEU A 26 -7.573 -1.356 0.051 1.00 0.00 C ATOM 435 O LEU A 26 -8.199 -1.242 1.080 1.00 0.00 O ATOM 436 CB LEU A 26 -7.821 0.309 -1.831 1.00 0.00 C ATOM 437 CG LEU A 26 -9.076 1.051 -1.341 1.00 0.00 C ATOM 438 CD1 LEU A 26 -8.740 2.520 -1.065 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.165 0.973 -2.415 1.00 0.00 C ATOM 0 H LEU A 26 -5.440 -0.444 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.914 0.714 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.245 0.953 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.110 -0.569 -2.409 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.431 0.585 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.634 3.039 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.966 2.579 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.380 2.989 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.055 1.498 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.804 1.436 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.412 -0.071 -2.608 1.00 0.00 H new ATOM 451 N GLN A 27 -7.357 -2.539 -0.507 1.00 0.00 N ATOM 452 CA GLN A 27 -7.884 -3.810 0.114 1.00 0.00 C ATOM 453 C GLN A 27 -7.134 -4.112 1.439 1.00 0.00 C ATOM 454 O GLN A 27 -7.682 -4.747 2.322 1.00 0.00 O ATOM 455 CB GLN A 27 -7.659 -4.993 -0.845 1.00 0.00 C ATOM 456 CG GLN A 27 -8.461 -4.808 -2.145 1.00 0.00 C ATOM 457 CD GLN A 27 -7.673 -5.379 -3.340 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.015 -6.397 -3.228 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.712 -4.765 -4.491 1.00 0.00 N ATOM 0 H GLN A 27 -6.834 -2.676 -1.372 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.948 -3.678 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.598 -5.081 -1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.957 -5.922 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.425 -5.311 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.666 -3.750 -2.307 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.260 -3.911 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.194 -5.139 -5.286 1.00 0.00 H new ATOM 468 N ASP A 28 -5.881 -3.677 1.565 1.00 0.00 N ATOM 469 CA ASP A 28 -5.070 -3.944 2.804 1.00 0.00 C ATOM 470 C ASP A 28 -5.586 -3.134 4.009 1.00 0.00 C ATOM 471 O ASP A 28 -5.772 -3.691 5.079 1.00 0.00 O ATOM 472 CB ASP A 28 -3.592 -3.561 2.559 1.00 0.00 C ATOM 473 CG ASP A 28 -2.923 -4.531 1.574 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.964 -5.727 1.814 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.359 -4.054 0.605 1.00 0.00 O ATOM 0 H ASP A 28 -5.390 -3.143 0.848 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.162 -5.007 3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.537 -2.545 2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.050 -3.568 3.505 1.00 0.00 H new ATOM 480 N VAL A 29 -5.773 -1.828 3.862 1.00 0.00 N ATOM 481 CA VAL A 29 -6.226 -0.984 5.034 1.00 0.00 C ATOM 482 C VAL A 29 -7.527 -0.201 4.751 1.00 0.00 C ATOM 483 O VAL A 29 -8.315 -0.035 5.662 1.00 0.00 O ATOM 484 CB VAL A 29 -5.109 -0.028 5.454 1.00 0.00 C ATOM 485 CG1 VAL A 29 -3.882 -0.833 5.898 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.723 0.912 4.299 1.00 0.00 C ATOM 0 H VAL A 29 -5.633 -1.317 2.991 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.450 -1.671 5.850 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.470 0.580 6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.087 -0.150 6.197 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.150 -1.469 6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.535 -1.453 5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.927 1.581 4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.377 0.322 3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.592 1.500 4.002 1.00 0.00 H new