USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 Set 1.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 MET CE :methyl -159:sc= -0.153 (180deg=-0.233) USER MOD Single : A 15 ASN : amide:sc= 0.0102 K(o=0.01,f=-7.9!) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0.506 (180deg=0.405) USER MOD Single : A 26 LYS NZ :NH3+ 174:sc= 0.0178 (180deg=-0.0299) USER MOD Single : A 28 GLN : amide:sc= -0.022 K(o=-0.022,f=-4.2!) USER MOD Single : A 31 HIS : no HE2:sc= 0.886 K(o=0.89,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 213 N LEU A 14 5.008 -7.260 1.222 1.00 0.00 N ATOM 214 CA LEU A 14 3.623 -7.817 1.171 1.00 0.00 C ATOM 215 C LEU A 14 3.665 -9.354 1.036 1.00 0.00 C ATOM 216 O LEU A 14 4.711 -9.980 1.101 1.00 0.00 O ATOM 217 CB LEU A 14 2.881 -7.246 -0.043 1.00 0.00 C ATOM 218 CG LEU A 14 2.744 -5.734 0.058 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.311 -5.156 -1.311 1.00 0.00 C ATOM 220 CD2 LEU A 14 1.706 -5.346 1.108 1.00 0.00 C ATOM 0 HA LEU A 14 3.110 -7.544 2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.418 -7.505 -0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.892 -7.700 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 14 3.712 -5.327 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.214 -4.073 -1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.061 -5.401 -2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.353 -5.587 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.629 -4.260 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.738 -5.766 0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.009 -5.734 2.080 1.00 0.00 H new ATOM 232 N ASN A 15 2.510 -9.946 0.832 1.00 0.00 N ATOM 233 CA ASN A 15 2.405 -11.443 0.661 1.00 0.00 C ATOM 234 C ASN A 15 1.061 -11.799 -0.026 1.00 0.00 C ATOM 235 O ASN A 15 1.031 -11.969 -1.232 1.00 0.00 O ATOM 236 CB ASN A 15 2.569 -12.187 2.019 1.00 0.00 C ATOM 237 CG ASN A 15 2.046 -11.344 3.196 1.00 0.00 C ATOM 238 OD1 ASN A 15 0.864 -11.347 3.476 1.00 0.00 O ATOM 239 ND2 ASN A 15 2.881 -10.621 3.897 1.00 0.00 N ATOM 0 H ASN A 15 1.619 -9.452 0.775 1.00 0.00 H new ATOM 0 HA ASN A 15 3.221 -11.778 0.021 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.031 -13.134 1.982 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.621 -12.424 2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.539 -10.061 4.678 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.874 -10.618 3.663 1.00 0.00 H new ATOM 246 N SER A 16 -0.044 -11.899 0.711 1.00 0.00 N ATOM 247 CA SER A 16 -1.369 -12.230 0.076 1.00 0.00 C ATOM 248 C SER A 16 -2.419 -11.200 0.519 1.00 0.00 C ATOM 249 O SER A 16 -2.922 -10.458 -0.296 1.00 0.00 O ATOM 250 CB SER A 16 -1.807 -13.647 0.474 1.00 0.00 C ATOM 251 OG SER A 16 -2.939 -14.025 -0.303 1.00 0.00 O ATOM 0 H SER A 16 -0.076 -11.764 1.722 1.00 0.00 H new ATOM 0 HA SER A 16 -1.269 -12.194 -1.009 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.990 -14.351 0.314 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.053 -13.680 1.535 1.00 0.00 H new ATOM 0 HG SER A 16 -3.220 -14.930 -0.053 1.00 0.00 H new ATOM 257 N MET A 17 -2.725 -11.125 1.801 1.00 0.00 N ATOM 258 CA MET A 17 -3.712 -10.097 2.297 1.00 0.00 C ATOM 259 C MET A 17 -2.960 -8.812 2.724 1.00 0.00 C ATOM 260 O MET A 17 -3.567 -7.767 2.904 1.00 0.00 O ATOM 261 CB MET A 17 -4.510 -10.654 3.479 1.00 0.00 C ATOM 262 CG MET A 17 -5.364 -11.854 3.034 1.00 0.00 C ATOM 263 SD MET A 17 -6.574 -11.327 1.791 1.00 0.00 S ATOM 264 CE MET A 17 -5.991 -12.375 0.433 1.00 0.00 C ATOM 0 H MET A 17 -2.335 -11.730 2.524 1.00 0.00 H new ATOM 0 HA MET A 17 -4.405 -9.856 1.491 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.829 -10.959 4.274 1.00 0.00 H new ATOM 0 HB3 MET A 17 -5.152 -9.876 3.891 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.723 -12.634 2.622 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.877 -12.284 3.894 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.332 -11.963 -0.517 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.902 -12.411 0.443 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.388 -13.383 0.555 1.00 0.00 H new ATOM 274 N GLU A 18 -1.647 -8.864 2.796 1.00 0.00 N ATOM 275 CA GLU A 18 -0.850 -7.633 3.083 1.00 0.00 C ATOM 276 C GLU A 18 -0.735 -6.910 1.753 1.00 0.00 C ATOM 277 O GLU A 18 -1.055 -5.741 1.642 1.00 0.00 O ATOM 278 CB GLU A 18 0.562 -7.960 3.608 1.00 0.00 C ATOM 279 CG GLU A 18 0.559 -7.941 5.147 1.00 0.00 C ATOM 280 CD GLU A 18 0.244 -9.333 5.712 1.00 0.00 C ATOM 281 OE1 GLU A 18 -0.884 -9.780 5.565 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.139 -9.924 6.293 1.00 0.00 O ATOM 0 H GLU A 18 -1.095 -9.712 2.667 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.337 -7.038 3.856 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.877 -8.939 3.247 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.280 -7.234 3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.530 -7.607 5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.180 -7.224 5.504 1.00 0.00 H new ATOM 289 N ARG A 19 -0.325 -7.657 0.733 1.00 0.00 N ATOM 290 CA ARG A 19 -0.192 -7.123 -0.677 1.00 0.00 C ATOM 291 C ARG A 19 -1.468 -6.490 -1.152 1.00 0.00 C ATOM 292 O ARG A 19 -1.451 -5.593 -1.984 1.00 0.00 O ATOM 293 CB ARG A 19 0.283 -8.241 -1.649 1.00 0.00 C ATOM 294 CG ARG A 19 -0.865 -9.153 -2.091 1.00 0.00 C ATOM 295 CD ARG A 19 -1.347 -8.735 -3.487 1.00 0.00 C ATOM 296 NE ARG A 19 -1.765 -9.947 -4.264 1.00 0.00 N ATOM 297 CZ ARG A 19 -2.900 -10.551 -3.998 1.00 0.00 C ATOM 298 NH1 ARG A 19 -4.008 -10.147 -4.571 1.00 0.00 N ATOM 299 NH2 ARG A 19 -2.917 -11.565 -3.167 1.00 0.00 N ATOM 0 H ARG A 19 -0.071 -8.641 0.826 1.00 0.00 H new ATOM 0 HA ARG A 19 0.568 -6.342 -0.665 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.741 -7.786 -2.527 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.053 -8.840 -1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.533 -10.191 -2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.687 -9.091 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.183 -8.041 -3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.551 -8.210 -4.015 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.163 -10.305 -5.005 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.988 -9.363 -5.224 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.890 -10.616 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.051 -11.881 -2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.796 -12.038 -2.957 1.00 0.00 H new ATOM 313 N VAL A 20 -2.551 -6.944 -0.626 1.00 0.00 N ATOM 314 CA VAL A 20 -3.843 -6.390 -1.017 1.00 0.00 C ATOM 315 C VAL A 20 -4.166 -5.174 -0.161 1.00 0.00 C ATOM 316 O VAL A 20 -4.539 -4.157 -0.676 1.00 0.00 O ATOM 317 CB VAL A 20 -4.930 -7.479 -0.921 1.00 0.00 C ATOM 318 CG1 VAL A 20 -4.589 -8.627 -1.858 1.00 0.00 C ATOM 319 CG2 VAL A 20 -5.059 -8.019 0.481 1.00 0.00 C ATOM 0 H VAL A 20 -2.591 -7.689 0.070 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.806 -6.057 -2.054 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.878 -7.022 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.359 -9.395 -1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.537 -8.258 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.626 -9.052 -1.577 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.835 -8.784 0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.110 -8.455 0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.326 -7.209 1.160 1.00 0.00 H new ATOM 329 N GLU A 21 -3.959 -5.283 1.119 1.00 0.00 N ATOM 330 CA GLU A 21 -4.155 -4.117 2.075 1.00 0.00 C ATOM 331 C GLU A 21 -3.381 -2.900 1.490 1.00 0.00 C ATOM 332 O GLU A 21 -3.887 -1.799 1.453 1.00 0.00 O ATOM 333 CB GLU A 21 -3.612 -4.509 3.477 1.00 0.00 C ATOM 334 CG GLU A 21 -3.295 -3.272 4.358 1.00 0.00 C ATOM 335 CD GLU A 21 -4.517 -2.341 4.499 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.582 -2.817 4.866 1.00 0.00 O ATOM 337 OE2 GLU A 21 -4.357 -1.157 4.246 1.00 0.00 O ATOM 0 H GLU A 21 -3.654 -6.145 1.571 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.209 -3.861 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.346 -5.135 3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.709 -5.108 3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.974 -3.602 5.346 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.464 -2.718 3.921 1.00 0.00 H new ATOM 344 N TRP A 22 -2.184 -3.149 0.966 1.00 0.00 N ATOM 345 CA TRP A 22 -1.351 -2.092 0.285 1.00 0.00 C ATOM 346 C TRP A 22 -2.139 -1.545 -0.919 1.00 0.00 C ATOM 347 O TRP A 22 -2.440 -0.369 -1.010 1.00 0.00 O ATOM 348 CB TRP A 22 -0.083 -2.785 -0.236 1.00 0.00 C ATOM 349 CG TRP A 22 0.984 -1.783 -0.525 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.949 -1.416 0.334 1.00 0.00 C ATOM 351 CD2 TRP A 22 1.208 -1.026 -1.748 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.749 -0.463 -0.270 1.00 0.00 N ATOM 353 CE2 TRP A 22 2.330 -0.190 -1.558 1.00 0.00 C ATOM 354 CE3 TRP A 22 0.547 -0.980 -2.990 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.784 0.664 -2.564 1.00 0.00 C ATOM 356 CZ3 TRP A 22 1.003 -0.123 -4.004 1.00 0.00 C ATOM 357 CH2 TRP A 22 2.119 0.698 -3.791 1.00 0.00 C ATOM 0 H TRP A 22 -1.744 -4.069 0.987 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.107 -1.279 0.969 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.275 -3.502 0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.315 -3.348 -1.140 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.079 -1.802 1.334 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.549 -0.017 0.179 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.315 -1.607 -3.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.644 1.295 -2.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.491 -0.096 -4.954 1.00 0.00 H new ATOM 0 HH2 TRP A 22 2.464 1.356 -4.575 1.00 0.00 H new ATOM 368 N LEU A 23 -2.479 -2.449 -1.812 1.00 0.00 N ATOM 369 CA LEU A 23 -3.279 -2.150 -3.056 1.00 0.00 C ATOM 370 C LEU A 23 -4.624 -1.457 -2.677 1.00 0.00 C ATOM 371 O LEU A 23 -5.142 -0.645 -3.427 1.00 0.00 O ATOM 372 CB LEU A 23 -3.452 -3.546 -3.756 1.00 0.00 C ATOM 373 CG LEU A 23 -4.772 -3.796 -4.531 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.002 -3.813 -3.611 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.950 -2.758 -5.651 1.00 0.00 C ATOM 0 H LEU A 23 -2.222 -3.432 -1.726 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.796 -1.448 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.623 -3.680 -4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.357 -4.319 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.693 -4.788 -4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.898 -3.992 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.892 -4.606 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.089 -2.853 -3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.882 -2.952 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.980 -1.758 -5.219 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.114 -2.827 -6.348 1.00 0.00 H new ATOM 387 N ARG A 24 -5.170 -1.780 -1.516 1.00 0.00 N ATOM 388 CA ARG A 24 -6.467 -1.187 -1.042 1.00 0.00 C ATOM 389 C ARG A 24 -6.217 0.212 -0.440 1.00 0.00 C ATOM 390 O ARG A 24 -6.924 1.152 -0.757 1.00 0.00 O ATOM 391 CB ARG A 24 -7.074 -2.149 0.006 1.00 0.00 C ATOM 392 CG ARG A 24 -8.312 -1.537 0.687 1.00 0.00 C ATOM 393 CD ARG A 24 -8.224 -1.755 2.205 1.00 0.00 C ATOM 394 NE ARG A 24 -7.078 -0.968 2.765 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.298 0.069 3.527 1.00 0.00 C ATOM 396 NH1 ARG A 24 -7.654 1.206 2.985 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.159 -0.034 4.825 1.00 0.00 N ATOM 0 H ARG A 24 -4.756 -2.447 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.164 -1.066 -1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.350 -3.087 -0.477 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.324 -2.387 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.372 -0.472 0.465 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.220 -1.996 0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.155 -1.447 2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.090 -2.815 2.422 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.120 -1.244 2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.758 1.278 1.973 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.827 2.020 3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.879 -0.923 5.239 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.330 0.775 5.422 1.00 0.00 H new ATOM 411 N LYS A 25 -5.212 0.351 0.413 1.00 0.00 N ATOM 412 CA LYS A 25 -4.888 1.686 1.037 1.00 0.00 C ATOM 413 C LYS A 25 -4.463 2.700 -0.035 1.00 0.00 C ATOM 414 O LYS A 25 -4.718 3.878 0.099 1.00 0.00 O ATOM 415 CB LYS A 25 -3.760 1.522 2.076 1.00 0.00 C ATOM 416 CG LYS A 25 -4.162 2.183 3.401 1.00 0.00 C ATOM 417 CD LYS A 25 -3.793 3.676 3.380 1.00 0.00 C ATOM 418 CE LYS A 25 -5.055 4.530 3.573 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.109 5.594 2.530 1.00 0.00 N ATOM 0 H LYS A 25 -4.600 -0.411 0.703 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.784 2.060 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.554 0.464 2.237 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.841 1.972 1.700 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.234 2.068 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.658 1.688 4.231 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.073 3.893 4.169 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.314 3.928 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.943 3.902 3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.052 4.981 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.026 6.082 2.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.343 6.279 2.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.995 5.164 1.590 1.00 0.00 H new ATOM 433 N LYS A 26 -3.847 2.235 -1.096 1.00 0.00 N ATOM 434 CA LYS A 26 -3.410 3.135 -2.227 1.00 0.00 C ATOM 435 C LYS A 26 -4.637 3.743 -2.914 1.00 0.00 C ATOM 436 O LYS A 26 -4.669 4.926 -3.205 1.00 0.00 O ATOM 437 CB LYS A 26 -2.559 2.329 -3.228 1.00 0.00 C ATOM 438 CG LYS A 26 -1.076 2.678 -3.038 1.00 0.00 C ATOM 439 CD LYS A 26 -0.564 2.085 -1.714 1.00 0.00 C ATOM 440 CE LYS A 26 0.343 3.091 -0.996 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.466 3.902 -0.036 1.00 0.00 N ATOM 0 H LYS A 26 -3.621 1.250 -1.234 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.803 3.950 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.714 1.261 -3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.869 2.554 -4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.492 2.288 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.945 3.760 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.407 1.824 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.015 1.164 -1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.136 2.565 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.825 3.744 -1.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.166 4.512 0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.141 4.492 -0.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.986 3.267 0.602 1.00 0.00 H new ATOM 455 N LEU A 27 -5.655 2.948 -3.108 1.00 0.00 N ATOM 456 CA LEU A 27 -6.939 3.452 -3.708 1.00 0.00 C ATOM 457 C LEU A 27 -7.639 4.337 -2.653 1.00 0.00 C ATOM 458 O LEU A 27 -8.143 5.403 -2.963 1.00 0.00 O ATOM 459 CB LEU A 27 -7.852 2.262 -4.084 1.00 0.00 C ATOM 460 CG LEU A 27 -8.196 2.275 -5.588 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.922 3.578 -5.961 1.00 0.00 C ATOM 462 CD2 LEU A 27 -6.914 2.140 -6.425 1.00 0.00 C ATOM 0 H LEU A 27 -5.657 1.955 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.734 4.025 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.356 1.325 -3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.770 2.305 -3.498 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.853 1.431 -5.799 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.158 3.571 -7.025 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.844 3.658 -5.386 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.279 4.429 -5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.169 2.150 -7.485 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.246 2.972 -6.204 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.417 1.201 -6.180 1.00 0.00 H new ATOM 474 N GLN A 28 -7.628 3.894 -1.400 1.00 0.00 N ATOM 475 CA GLN A 28 -8.241 4.669 -0.265 1.00 0.00 C ATOM 476 C GLN A 28 -7.498 6.002 -0.010 1.00 0.00 C ATOM 477 O GLN A 28 -8.052 6.920 0.573 1.00 0.00 O ATOM 478 CB GLN A 28 -8.178 3.799 0.999 1.00 0.00 C ATOM 479 CG GLN A 28 -9.284 4.195 1.982 1.00 0.00 C ATOM 480 CD GLN A 28 -8.667 4.800 3.249 1.00 0.00 C ATOM 481 OE1 GLN A 28 -8.253 4.081 4.136 1.00 0.00 O ATOM 482 NE2 GLN A 28 -8.580 6.097 3.373 1.00 0.00 N ATOM 0 H GLN A 28 -7.209 3.008 -1.119 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.271 4.913 -0.524 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.283 2.748 0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.204 3.910 1.475 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.956 4.915 1.515 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.882 3.321 2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.926 6.705 2.631 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -8.166 6.502 4.212 1.00 0.00 H new ATOM 491 N ASP A 29 -6.260 6.097 -0.442 1.00 0.00 N ATOM 492 CA ASP A 29 -5.434 7.342 -0.252 1.00 0.00 C ATOM 493 C ASP A 29 -6.079 8.527 -0.981 1.00 0.00 C ATOM 494 O ASP A 29 -6.193 9.615 -0.437 1.00 0.00 O ATOM 495 CB ASP A 29 -4.004 7.094 -0.777 1.00 0.00 C ATOM 496 CG ASP A 29 -3.038 6.912 0.399 1.00 0.00 C ATOM 497 OD1 ASP A 29 -2.714 7.899 1.036 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.643 5.786 0.645 1.00 0.00 O ATOM 0 H ASP A 29 -5.774 5.345 -0.931 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.386 7.584 0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.989 6.207 -1.411 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.684 7.933 -1.395 1.00 0.00 H new ATOM 503 N VAL A 30 -6.524 8.297 -2.186 1.00 0.00 N ATOM 504 CA VAL A 30 -7.211 9.370 -2.996 1.00 0.00 C ATOM 505 C VAL A 30 -8.643 9.596 -2.468 1.00 0.00 C ATOM 506 O VAL A 30 -9.153 10.705 -2.509 1.00 0.00 O ATOM 507 CB VAL A 30 -7.249 8.980 -4.492 1.00 0.00 C ATOM 508 CG1 VAL A 30 -7.828 10.135 -5.324 1.00 0.00 C ATOM 509 CG2 VAL A 30 -5.828 8.678 -4.992 1.00 0.00 C ATOM 0 H VAL A 30 -6.444 7.398 -2.660 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.646 10.297 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.876 8.096 -4.602 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.850 9.850 -6.376 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.841 10.355 -4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.204 11.020 -5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.864 8.404 -6.046 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.203 9.562 -4.868 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.408 7.853 -4.417 1.00 0.00 H new ATOM 519 N HIS A 31 -9.267 8.552 -1.961 1.00 0.00 N ATOM 520 CA HIS A 31 -10.666 8.646 -1.394 1.00 0.00 C ATOM 521 C HIS A 31 -10.718 9.699 -0.265 1.00 0.00 C ATOM 522 O HIS A 31 -11.666 10.463 -0.183 1.00 0.00 O ATOM 523 CB HIS A 31 -11.093 7.281 -0.826 1.00 0.00 C ATOM 524 CG HIS A 31 -11.729 6.448 -1.907 1.00 0.00 C ATOM 525 ND1 HIS A 31 -10.985 5.791 -2.874 1.00 0.00 N ATOM 526 CD2 HIS A 31 -13.041 6.150 -2.179 1.00 0.00 C ATOM 527 CE1 HIS A 31 -11.845 5.135 -3.673 1.00 0.00 C ATOM 528 NE2 HIS A 31 -13.112 5.321 -3.293 1.00 0.00 N ATOM 0 H HIS A 31 -8.860 7.618 -1.914 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.344 8.941 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.226 6.761 -0.418 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.796 7.423 -0.005 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -9.969 5.803 -2.964 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -13.890 6.506 -1.613 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.548 4.532 -4.518 1.00 0.00 H new