USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 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 ASN : amide:sc= 0.412 K(o=0.41,f=-2.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 145:sc= 0 (180deg=-0.0199) USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= 0.223 (180deg=0.0966) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.397 (180deg=-0.812) USER MOD Single : A 28 GLN : amide:sc= -0.123 K(o=-0.12,f=-2.1!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 4.582 -5.690 1.600 1.00 0.00 N ATOM 214 CA LEU A 14 3.757 -6.907 1.886 1.00 0.00 C ATOM 215 C LEU A 14 4.108 -8.096 0.963 1.00 0.00 C ATOM 216 O LEU A 14 5.198 -8.179 0.421 1.00 0.00 O ATOM 217 CB LEU A 14 2.248 -6.530 1.733 1.00 0.00 C ATOM 218 CG LEU A 14 2.023 -5.032 1.421 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.118 -4.771 -0.099 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.648 -4.578 1.927 1.00 0.00 C ATOM 0 HA LEU A 14 3.972 -7.234 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.809 -7.130 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.721 -6.786 2.652 1.00 0.00 H new ATOM 0 HG LEU A 14 2.801 -4.464 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.957 -3.711 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.106 -5.061 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.358 -5.357 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.507 -3.522 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.131 -5.162 1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.590 -4.727 3.005 1.00 0.00 H new ATOM 232 N ASN A 15 3.176 -9.032 0.825 1.00 0.00 N ATOM 233 CA ASN A 15 3.403 -10.266 -0.018 1.00 0.00 C ATOM 234 C ASN A 15 2.141 -10.622 -0.851 1.00 0.00 C ATOM 235 O ASN A 15 2.183 -10.557 -2.067 1.00 0.00 O ATOM 236 CB ASN A 15 3.807 -11.468 0.881 1.00 0.00 C ATOM 237 CG ASN A 15 3.101 -11.414 2.253 1.00 0.00 C ATOM 238 OD1 ASN A 15 1.995 -11.893 2.398 1.00 0.00 O ATOM 239 ND2 ASN A 15 3.694 -10.840 3.265 1.00 0.00 N ATOM 0 H ASN A 15 2.258 -8.989 1.268 1.00 0.00 H new ATOM 0 HA ASN A 15 4.216 -10.051 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.554 -12.401 0.377 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.887 -11.467 1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.228 -10.796 4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.623 -10.436 3.149 1.00 0.00 H new ATOM 246 N SER A 16 1.030 -10.999 -0.216 1.00 0.00 N ATOM 247 CA SER A 16 -0.221 -11.363 -0.980 1.00 0.00 C ATOM 248 C SER A 16 -1.465 -10.878 -0.197 1.00 0.00 C ATOM 249 O SER A 16 -2.013 -9.838 -0.520 1.00 0.00 O ATOM 250 CB SER A 16 -0.259 -12.885 -1.204 1.00 0.00 C ATOM 251 OG SER A 16 -1.430 -13.232 -1.935 1.00 0.00 O ATOM 0 H SER A 16 0.944 -11.068 0.798 1.00 0.00 H new ATOM 0 HA SER A 16 -0.221 -10.874 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.630 -13.205 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.250 -13.404 -0.246 1.00 0.00 H new ATOM 0 HG SER A 16 -1.451 -14.201 -2.078 1.00 0.00 H new ATOM 257 N MET A 17 -1.890 -11.593 0.850 1.00 0.00 N ATOM 258 CA MET A 17 -3.075 -11.126 1.675 1.00 0.00 C ATOM 259 C MET A 17 -2.699 -9.853 2.433 1.00 0.00 C ATOM 260 O MET A 17 -3.537 -9.009 2.677 1.00 0.00 O ATOM 261 CB MET A 17 -3.528 -12.223 2.653 1.00 0.00 C ATOM 262 CG MET A 17 -4.782 -12.919 2.111 1.00 0.00 C ATOM 263 SD MET A 17 -6.240 -11.889 2.428 1.00 0.00 S ATOM 264 CE MET A 17 -6.557 -12.441 4.122 1.00 0.00 C ATOM 0 H MET A 17 -1.469 -12.468 1.161 1.00 0.00 H new ATOM 0 HA MET A 17 -3.908 -10.912 1.006 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.729 -12.951 2.792 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.737 -11.788 3.630 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.677 -13.097 1.041 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.903 -13.893 2.586 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.936 -11.606 4.712 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.295 -13.243 4.111 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.631 -12.807 4.565 1.00 0.00 H new ATOM 274 N GLU A 18 -1.433 -9.677 2.718 1.00 0.00 N ATOM 275 CA GLU A 18 -0.964 -8.406 3.343 1.00 0.00 C ATOM 276 C GLU A 18 -0.936 -7.382 2.214 1.00 0.00 C ATOM 277 O GLU A 18 -1.450 -6.291 2.338 1.00 0.00 O ATOM 278 CB GLU A 18 0.460 -8.538 3.906 1.00 0.00 C ATOM 279 CG GLU A 18 0.480 -9.464 5.128 1.00 0.00 C ATOM 280 CD GLU A 18 1.609 -9.037 6.072 1.00 0.00 C ATOM 281 OE1 GLU A 18 2.748 -9.384 5.801 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.320 -8.356 7.042 1.00 0.00 O ATOM 0 H GLU A 18 -0.701 -10.365 2.543 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.620 -8.129 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.125 -8.930 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.839 -7.554 4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.478 -9.421 5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.626 -10.497 4.813 1.00 0.00 H new ATOM 289 N ARG A 19 -0.337 -7.795 1.103 1.00 0.00 N ATOM 290 CA ARG A 19 -0.183 -6.958 -0.149 1.00 0.00 C ATOM 291 C ARG A 19 -1.455 -6.371 -0.677 1.00 0.00 C ATOM 292 O ARG A 19 -1.417 -5.424 -1.454 1.00 0.00 O ATOM 293 CB ARG A 19 0.515 -7.793 -1.231 1.00 0.00 C ATOM 294 CG ARG A 19 1.165 -6.892 -2.288 1.00 0.00 C ATOM 295 CD ARG A 19 0.556 -7.195 -3.653 1.00 0.00 C ATOM 296 NE ARG A 19 0.771 -6.033 -4.565 1.00 0.00 N ATOM 297 CZ ARG A 19 -0.215 -5.219 -4.836 1.00 0.00 C ATOM 298 NH1 ARG A 19 -0.487 -4.234 -4.019 1.00 0.00 N ATOM 299 NH2 ARG A 19 -0.929 -5.394 -5.921 1.00 0.00 N ATOM 0 H ARG A 19 0.070 -8.726 1.014 1.00 0.00 H new ATOM 0 HA ARG A 19 0.423 -6.097 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.274 -8.427 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.208 -8.455 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.011 -5.844 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.242 -7.059 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.011 -8.091 -4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.510 -7.397 -3.550 1.00 0.00 H new ATOM 0 HE ARG A 19 1.690 -5.874 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.070 -4.104 -3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.256 -3.596 -4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.715 -6.165 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.699 -4.759 -6.133 1.00 0.00 H new ATOM 313 N VAL A 20 -2.551 -6.872 -0.267 1.00 0.00 N ATOM 314 CA VAL A 20 -3.814 -6.312 -0.735 1.00 0.00 C ATOM 315 C VAL A 20 -4.129 -5.027 0.021 1.00 0.00 C ATOM 316 O VAL A 20 -4.557 -4.061 -0.566 1.00 0.00 O ATOM 317 CB VAL A 20 -4.882 -7.398 -0.579 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.286 -7.542 0.881 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.106 -7.103 -1.450 1.00 0.00 C ATOM 0 H VAL A 20 -2.632 -7.656 0.381 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.770 -6.026 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.453 -8.341 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.046 -8.318 0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.414 -7.816 1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.688 -6.596 1.242 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.846 -7.892 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.539 -6.146 -1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.806 -7.060 -2.497 1.00 0.00 H new ATOM 329 N GLU A 21 -3.848 -5.015 1.294 1.00 0.00 N ATOM 330 CA GLU A 21 -4.042 -3.768 2.140 1.00 0.00 C ATOM 331 C GLU A 21 -3.305 -2.585 1.454 1.00 0.00 C ATOM 332 O GLU A 21 -3.792 -1.474 1.435 1.00 0.00 O ATOM 333 CB GLU A 21 -3.488 -3.992 3.562 1.00 0.00 C ATOM 334 CG GLU A 21 -3.736 -2.750 4.449 1.00 0.00 C ATOM 335 CD GLU A 21 -5.238 -2.424 4.529 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.911 -3.019 5.355 1.00 0.00 O ATOM 337 OE2 GLU A 21 -5.690 -1.588 3.761 1.00 0.00 O ATOM 0 H GLU A 21 -3.486 -5.820 1.806 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.105 -3.542 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.964 -4.865 4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.420 -4.202 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.345 -2.929 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.195 -1.895 4.044 1.00 0.00 H new ATOM 344 N TRP A 22 -2.168 -2.866 0.832 1.00 0.00 N ATOM 345 CA TRP A 22 -1.385 -1.842 0.051 1.00 0.00 C ATOM 346 C TRP A 22 -2.268 -1.330 -1.087 1.00 0.00 C ATOM 347 O TRP A 22 -2.518 -0.148 -1.207 1.00 0.00 O ATOM 348 CB TRP A 22 -0.185 -2.578 -0.541 1.00 0.00 C ATOM 349 CG TRP A 22 0.819 -1.659 -1.167 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.958 -1.229 -0.580 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.813 -1.093 -2.507 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.643 -0.423 -1.470 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.976 -0.310 -2.673 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.086 -1.177 -3.580 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.237 0.362 -3.867 1.00 0.00 C ATOM 356 CZ3 TRP A 22 0.171 -0.505 -4.781 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.332 0.264 -4.925 1.00 0.00 C ATOM 0 H TRP A 22 -1.742 -3.793 0.837 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.069 -1.004 0.673 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.302 -3.157 0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.535 -3.288 -1.290 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.280 -1.475 0.421 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.532 0.032 -1.263 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.986 -1.766 -3.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.134 0.954 -3.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.529 -0.580 -5.600 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.527 0.781 -5.853 1.00 0.00 H new ATOM 368 N LEU A 23 -2.745 -2.253 -1.903 1.00 0.00 N ATOM 369 CA LEU A 23 -3.649 -1.903 -3.054 1.00 0.00 C ATOM 370 C LEU A 23 -4.949 -1.222 -2.528 1.00 0.00 C ATOM 371 O LEU A 23 -5.529 -0.395 -3.214 1.00 0.00 O ATOM 372 CB LEU A 23 -3.929 -3.196 -3.888 1.00 0.00 C ATOM 373 CG LEU A 23 -5.307 -3.837 -3.607 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.404 -3.129 -4.416 1.00 0.00 C ATOM 375 CD2 LEU A 23 -5.258 -5.311 -4.019 1.00 0.00 C ATOM 0 H LEU A 23 -2.541 -3.249 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.170 -1.180 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.861 -2.954 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.149 -3.928 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.534 -3.743 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.368 -3.593 -4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.440 -2.076 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.184 -3.215 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.225 -5.775 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.026 -5.384 -5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.488 -5.824 -3.443 1.00 0.00 H new ATOM 387 N ARG A 24 -5.380 -1.545 -1.311 1.00 0.00 N ATOM 388 CA ARG A 24 -6.617 -0.910 -0.723 1.00 0.00 C ATOM 389 C ARG A 24 -6.289 0.529 -0.280 1.00 0.00 C ATOM 390 O ARG A 24 -7.014 1.458 -0.598 1.00 0.00 O ATOM 391 CB ARG A 24 -7.104 -1.722 0.493 1.00 0.00 C ATOM 392 CG ARG A 24 -8.153 -2.756 0.054 1.00 0.00 C ATOM 393 CD ARG A 24 -7.601 -4.176 0.248 1.00 0.00 C ATOM 394 NE ARG A 24 -8.164 -4.786 1.491 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.744 -4.408 2.672 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.320 -3.396 3.272 1.00 0.00 N ATOM 397 NH2 ARG A 24 -6.763 -5.050 3.253 1.00 0.00 N ATOM 0 H ARG A 24 -4.922 -2.224 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.404 -0.895 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.260 -2.226 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.532 -1.052 1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.067 -2.629 0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.416 -2.598 -0.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.854 -4.793 -0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.513 -4.145 0.310 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.884 -5.505 1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.092 -2.907 2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.997 -3.097 4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.326 -5.844 2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.435 -4.756 4.173 1.00 0.00 H new ATOM 411 N LYS A 25 -5.187 0.707 0.435 1.00 0.00 N ATOM 412 CA LYS A 25 -4.761 2.074 0.902 1.00 0.00 C ATOM 413 C LYS A 25 -4.307 2.944 -0.282 1.00 0.00 C ATOM 414 O LYS A 25 -4.386 4.153 -0.216 1.00 0.00 O ATOM 415 CB LYS A 25 -3.617 1.941 1.924 1.00 0.00 C ATOM 416 CG LYS A 25 -4.010 2.620 3.244 1.00 0.00 C ATOM 417 CD LYS A 25 -3.664 4.116 3.190 1.00 0.00 C ATOM 418 CE LYS A 25 -4.949 4.951 3.091 1.00 0.00 C ATOM 419 NZ LYS A 25 -4.737 6.089 2.150 1.00 0.00 N ATOM 0 H LYS A 25 -4.561 -0.048 0.715 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.616 2.559 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.395 0.888 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.709 2.396 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.077 2.492 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.487 2.147 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.104 4.400 4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.023 4.318 2.332 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.773 4.328 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.227 5.327 4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.525 6.762 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.844 6.569 2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.694 5.730 1.175 1.00 0.00 H new ATOM 433 N LYS A 26 -3.866 2.332 -1.361 1.00 0.00 N ATOM 434 CA LYS A 26 -3.433 3.101 -2.583 1.00 0.00 C ATOM 435 C LYS A 26 -4.662 3.723 -3.246 1.00 0.00 C ATOM 436 O LYS A 26 -4.643 4.877 -3.639 1.00 0.00 O ATOM 437 CB LYS A 26 -2.688 2.178 -3.565 1.00 0.00 C ATOM 438 CG LYS A 26 -1.190 2.519 -3.555 1.00 0.00 C ATOM 439 CD LYS A 26 -0.578 2.183 -2.182 1.00 0.00 C ATOM 440 CE LYS A 26 0.304 3.341 -1.696 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.546 4.476 -1.222 1.00 0.00 N ATOM 0 H LYS A 26 -3.786 1.319 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.747 3.895 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.836 1.135 -3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.092 2.297 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.677 1.959 -4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.049 3.577 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.371 1.993 -1.459 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.014 1.271 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.951 3.000 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.953 3.677 -2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.028 5.120 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.924 4.993 -2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.334 4.106 -0.653 1.00 0.00 H new ATOM 455 N LEU A 27 -5.740 2.979 -3.291 1.00 0.00 N ATOM 456 CA LEU A 27 -7.038 3.504 -3.837 1.00 0.00 C ATOM 457 C LEU A 27 -7.541 4.598 -2.866 1.00 0.00 C ATOM 458 O LEU A 27 -8.010 5.643 -3.285 1.00 0.00 O ATOM 459 CB LEU A 27 -8.064 2.358 -3.925 1.00 0.00 C ATOM 460 CG LEU A 27 -9.148 2.696 -4.962 1.00 0.00 C ATOM 461 CD1 LEU A 27 -9.600 1.415 -5.670 1.00 0.00 C ATOM 462 CD2 LEU A 27 -10.351 3.338 -4.260 1.00 0.00 C ATOM 0 H LEU A 27 -5.779 2.012 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.902 3.917 -4.836 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.562 1.431 -4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.522 2.194 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.739 3.392 -5.694 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.368 1.657 -6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.748 0.957 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.006 0.718 -4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.118 3.577 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.757 2.643 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.034 4.252 -3.758 1.00 0.00 H new ATOM 474 N GLN A 28 -7.385 4.365 -1.564 1.00 0.00 N ATOM 475 CA GLN A 28 -7.785 5.371 -0.520 1.00 0.00 C ATOM 476 C GLN A 28 -6.729 6.497 -0.388 1.00 0.00 C ATOM 477 O GLN A 28 -6.924 7.434 0.341 1.00 0.00 O ATOM 478 CB GLN A 28 -7.971 4.613 0.819 1.00 0.00 C ATOM 479 CG GLN A 28 -8.387 5.558 1.957 1.00 0.00 C ATOM 480 CD GLN A 28 -8.720 4.760 3.226 1.00 0.00 C ATOM 481 OE1 GLN A 28 -8.029 3.821 3.574 1.00 0.00 O ATOM 482 NE2 GLN A 28 -9.750 5.104 3.949 1.00 0.00 N ATOM 0 H GLN A 28 -6.990 3.504 -1.186 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.717 5.857 -0.807 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.727 3.838 0.696 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.041 4.111 1.085 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -7.582 6.263 2.165 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.253 6.145 1.652 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.334 5.890 3.663 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.971 4.587 4.800 1.00 0.00 H new ATOM 491 N ASP A 29 -5.656 6.445 -1.122 1.00 0.00 N ATOM 492 CA ASP A 29 -4.644 7.551 -1.087 1.00 0.00 C ATOM 493 C ASP A 29 -5.056 8.597 -2.130 1.00 0.00 C ATOM 494 O ASP A 29 -4.884 9.788 -1.936 1.00 0.00 O ATOM 495 CB ASP A 29 -3.255 6.994 -1.423 1.00 0.00 C ATOM 496 CG ASP A 29 -2.350 7.051 -0.188 1.00 0.00 C ATOM 497 OD1 ASP A 29 -1.727 8.075 0.019 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.294 6.065 0.528 1.00 0.00 O ATOM 0 H ASP A 29 -5.428 5.678 -1.754 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.603 8.001 -0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.342 5.965 -1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.811 7.569 -2.235 1.00 0.00 H new ATOM 503 N VAL A 30 -5.625 8.122 -3.219 1.00 0.00 N ATOM 504 CA VAL A 30 -6.124 8.995 -4.340 1.00 0.00 C ATOM 505 C VAL A 30 -7.074 10.093 -3.830 1.00 0.00 C ATOM 506 O VAL A 30 -7.146 11.169 -4.402 1.00 0.00 O ATOM 507 CB VAL A 30 -6.849 8.117 -5.398 1.00 0.00 C ATOM 508 CG1 VAL A 30 -7.425 8.988 -6.527 1.00 0.00 C ATOM 509 CG2 VAL A 30 -5.860 7.115 -6.012 1.00 0.00 C ATOM 0 H VAL A 30 -5.769 7.126 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.263 9.488 -4.792 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.661 7.589 -4.898 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.928 8.353 -7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.139 9.698 -6.110 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.616 9.531 -7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.375 6.503 -6.753 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.045 7.656 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.458 6.474 -5.228 1.00 0.00 H new ATOM 519 N HIS A 31 -7.813 9.806 -2.793 1.00 0.00 N ATOM 520 CA HIS A 31 -8.809 10.790 -2.248 1.00 0.00 C ATOM 521 C HIS A 31 -9.267 10.394 -0.829 1.00 0.00 C ATOM 522 O HIS A 31 -10.420 10.632 -0.478 1.00 0.00 O ATOM 523 CB HIS A 31 -10.025 10.678 -3.183 1.00 0.00 C ATOM 524 CG HIS A 31 -10.353 12.022 -3.773 1.00 0.00 C ATOM 525 ND1 HIS A 31 -11.053 12.987 -3.067 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.073 12.580 -4.995 1.00 0.00 C ATOM 527 CE1 HIS A 31 -11.169 14.066 -3.863 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.588 13.871 -5.050 1.00 0.00 N ATOM 0 H HIS A 31 -7.773 8.920 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.378 11.790 -2.196 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.816 9.964 -3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.884 10.296 -2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.534 12.091 -5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.671 14.979 -3.577 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.534 14.527 -5.829 1.00 0.00 H new