USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 279 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 HIS : no HD1:sc= -1.71 K(o=-2.5,f=-3.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.822 USER MOD Single : A 19 MET CE :methyl -118:sc= -0.48 (180deg=-3.33!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -77:sc= -0.0491 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0398 USER MOD Single : A 46 HIS : no HD1:sc= -0.364 X(o=-0.36,f=0.089) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.390 2.214 1.328 1.00 0.00 N ATOM 114 CA LEU A 12 -9.106 2.178 2.018 1.00 0.00 C ATOM 115 C LEU A 12 -8.200 3.308 1.541 1.00 0.00 C ATOM 116 O LEU A 12 -7.175 3.601 2.159 1.00 0.00 O ATOM 117 CB LEU A 12 -8.420 0.829 1.793 1.00 0.00 C ATOM 118 CG LEU A 12 -8.746 -0.267 2.809 1.00 0.00 C ATOM 119 CD1 LEU A 12 -10.219 -0.638 2.739 1.00 0.00 C ATOM 120 CD2 LEU A 12 -7.874 -1.491 2.570 1.00 0.00 C ATOM 0 HA LEU A 12 -9.291 2.310 3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.689 0.468 0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.342 0.988 1.793 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.536 0.115 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.433 -1.419 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.826 0.240 2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.456 -1.001 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.119 -2.261 3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.053 -1.875 1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.824 -1.215 2.671 1.00 0.00 H new ATOM 132 N LEU A 13 -8.583 3.941 0.438 1.00 0.00 N ATOM 133 CA LEU A 13 -7.806 5.042 -0.123 1.00 0.00 C ATOM 134 C LEU A 13 -8.154 6.359 0.564 1.00 0.00 C ATOM 135 O LEU A 13 -7.323 7.261 0.653 1.00 0.00 O ATOM 136 CB LEU A 13 -8.058 5.155 -1.627 1.00 0.00 C ATOM 137 CG LEU A 13 -7.533 4.003 -2.485 1.00 0.00 C ATOM 138 CD1 LEU A 13 -6.019 4.076 -2.608 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.959 2.665 -1.898 1.00 0.00 C ATOM 0 H LEU A 13 -9.427 3.711 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.750 4.833 0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.132 5.242 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.606 6.081 -1.982 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.962 4.093 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.664 3.248 -3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.737 5.020 -3.073 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.570 4.012 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.577 1.856 -2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.558 2.566 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.047 2.613 -1.863 1.00 0.00 H new ATOM 151 N GLU A 14 -9.388 6.459 1.049 1.00 0.00 N ATOM 152 CA GLU A 14 -9.844 7.666 1.729 1.00 0.00 C ATOM 153 C GLU A 14 -8.764 8.207 2.661 1.00 0.00 C ATOM 154 O GLU A 14 -8.312 9.345 2.533 1.00 0.00 O ATOM 155 CB GLU A 14 -11.121 7.379 2.522 1.00 0.00 C ATOM 156 CG GLU A 14 -12.396 7.679 1.752 1.00 0.00 C ATOM 157 CD GLU A 14 -12.676 9.165 1.643 1.00 0.00 C ATOM 158 OE1 GLU A 14 -12.605 9.859 2.680 1.00 0.00 O ATOM 159 OE2 GLU A 14 -12.965 9.635 0.523 1.00 0.00 O ATOM 0 H GLU A 14 -10.088 5.720 0.984 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.057 8.421 0.972 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.125 6.331 2.821 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.111 7.971 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.320 7.253 0.752 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -13.237 7.190 2.244 1.00 0.00 H new ATOM 166 N PRO A 15 -8.340 7.373 3.622 1.00 0.00 N ATOM 167 CA PRO A 15 -7.309 7.745 4.595 1.00 0.00 C ATOM 168 C PRO A 15 -5.929 7.869 3.957 1.00 0.00 C ATOM 169 O PRO A 15 -5.157 8.768 4.292 1.00 0.00 O ATOM 170 CB PRO A 15 -7.333 6.588 5.597 1.00 0.00 C ATOM 171 CG PRO A 15 -7.862 5.429 4.825 1.00 0.00 C ATOM 172 CD PRO A 15 -8.835 6.002 3.833 1.00 0.00 C ATOM 0 HA PRO A 15 -7.504 8.719 5.044 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.336 6.382 5.988 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.969 6.818 6.452 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.057 4.897 4.319 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.353 4.713 5.484 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.845 5.431 2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.854 5.998 4.221 1.00 0.00 H new ATOM 180 N LEU A 16 -5.624 6.960 3.037 1.00 0.00 N ATOM 181 CA LEU A 16 -4.336 6.968 2.352 1.00 0.00 C ATOM 182 C LEU A 16 -4.260 8.113 1.347 1.00 0.00 C ATOM 183 O LEU A 16 -3.186 8.441 0.843 1.00 0.00 O ATOM 184 CB LEU A 16 -4.107 5.634 1.640 1.00 0.00 C ATOM 185 CG LEU A 16 -3.974 4.406 2.541 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.717 3.159 1.709 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.862 4.609 3.559 1.00 0.00 C ATOM 0 H LEU A 16 -6.251 6.209 2.748 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.556 7.113 3.099 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.935 5.466 0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.203 5.717 1.037 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.912 4.271 3.080 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.625 2.295 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.547 3.004 1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.794 3.283 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.782 3.725 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.918 4.770 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.089 5.478 4.177 1.00 0.00 H new ATOM 199 N LEU A 17 -5.407 8.719 1.062 1.00 0.00 N ATOM 200 CA LEU A 17 -5.472 9.831 0.119 1.00 0.00 C ATOM 201 C LEU A 17 -5.459 11.168 0.852 1.00 0.00 C ATOM 202 O LEU A 17 -4.703 12.073 0.500 1.00 0.00 O ATOM 203 CB LEU A 17 -6.730 9.721 -0.744 1.00 0.00 C ATOM 204 CG LEU A 17 -6.722 8.620 -1.805 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.096 8.486 -2.445 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.666 8.906 -2.862 1.00 0.00 C ATOM 0 H LEU A 17 -6.305 8.459 1.470 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.593 9.782 -0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.584 9.558 -0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.889 10.677 -1.243 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.476 7.676 -1.320 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.072 7.698 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.831 8.235 -1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.371 9.429 -2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.675 8.112 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.882 9.860 -3.344 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.684 8.951 -2.392 1.00 0.00 H new ATOM 218 N ALA A 18 -6.300 11.285 1.874 1.00 0.00 N ATOM 219 CA ALA A 18 -6.383 12.510 2.660 1.00 0.00 C ATOM 220 C ALA A 18 -5.064 12.796 3.372 1.00 0.00 C ATOM 221 O ALA A 18 -4.810 13.921 3.799 1.00 0.00 O ATOM 222 CB ALA A 18 -7.519 12.416 3.667 1.00 0.00 C ATOM 0 H ALA A 18 -6.934 10.546 2.177 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.585 13.336 1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.569 13.338 4.247 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.461 12.268 3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.342 11.575 4.337 1.00 0.00 H new ATOM 228 N MET A 19 -4.230 11.769 3.496 1.00 0.00 N ATOM 229 CA MET A 19 -2.938 11.910 4.157 1.00 0.00 C ATOM 230 C MET A 19 -1.932 12.600 3.240 1.00 0.00 C ATOM 231 O MET A 19 -0.980 13.225 3.706 1.00 0.00 O ATOM 232 CB MET A 19 -2.404 10.540 4.579 1.00 0.00 C ATOM 233 CG MET A 19 -3.158 9.929 5.749 1.00 0.00 C ATOM 234 SD MET A 19 -2.451 10.383 7.345 1.00 0.00 S ATOM 235 CE MET A 19 -1.729 8.825 7.851 1.00 0.00 C ATOM 0 H MET A 19 -4.426 10.831 3.148 1.00 0.00 H new ATOM 0 HA MET A 19 -3.077 12.526 5.045 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.457 9.861 3.728 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.351 10.636 4.846 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.199 10.250 5.713 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.156 8.843 5.651 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.204 8.485 8.771 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.882 8.082 7.068 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.661 8.958 8.022 1.00 0.00 H new ATOM 245 N GLY A 20 -2.149 12.481 1.934 1.00 0.00 N ATOM 246 CA GLY A 20 -1.253 13.098 0.974 1.00 0.00 C ATOM 247 C GLY A 20 -0.835 12.143 -0.126 1.00 0.00 C ATOM 248 O GLY A 20 -0.593 12.557 -1.260 1.00 0.00 O ATOM 0 H GLY A 20 -2.929 11.968 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.742 13.966 0.531 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.365 13.462 1.492 1.00 0.00 H new ATOM 252 N PHE A 21 -0.749 10.859 0.208 1.00 0.00 N ATOM 253 CA PHE A 21 -0.354 9.842 -0.760 1.00 0.00 C ATOM 254 C PHE A 21 -1.383 9.730 -1.881 1.00 0.00 C ATOM 255 O PHE A 21 -2.592 9.791 -1.656 1.00 0.00 O ATOM 256 CB PHE A 21 -0.187 8.488 -0.068 1.00 0.00 C ATOM 257 CG PHE A 21 0.474 8.580 1.278 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.855 8.608 1.386 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.286 8.639 2.435 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.465 8.691 2.623 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.318 8.723 3.675 1.00 0.00 C ATOM 262 CZ PHE A 21 1.696 8.750 3.769 1.00 0.00 C ATOM 0 H PHE A 21 -0.947 10.498 1.141 1.00 0.00 H new ATOM 0 HA PHE A 21 0.600 10.140 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.167 8.025 0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.402 7.832 -0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.461 8.564 0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.364 8.619 2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.543 8.710 2.694 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.286 8.767 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.171 8.817 4.737 1.00 0.00 H new ATOM 272 N PRO A 22 -0.894 9.561 -3.118 1.00 0.00 N ATOM 273 CA PRO A 22 -1.753 9.436 -4.299 1.00 0.00 C ATOM 274 C PRO A 22 -2.524 8.121 -4.319 1.00 0.00 C ATOM 275 O PRO A 22 -2.631 7.437 -3.301 1.00 0.00 O ATOM 276 CB PRO A 22 -0.763 9.494 -5.465 1.00 0.00 C ATOM 277 CG PRO A 22 0.527 9.019 -4.891 1.00 0.00 C ATOM 278 CD PRO A 22 0.536 9.478 -3.459 1.00 0.00 C ATOM 0 HA PRO A 22 -2.517 10.213 -4.331 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.086 8.860 -6.291 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.673 10.507 -5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.606 7.934 -4.954 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.374 9.432 -5.439 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.062 8.774 -2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.032 10.442 -3.349 1.00 0.00 H new ATOM 286 N VAL A 23 -3.059 7.771 -5.484 1.00 0.00 N ATOM 287 CA VAL A 23 -3.818 6.536 -5.637 1.00 0.00 C ATOM 288 C VAL A 23 -2.901 5.364 -5.971 1.00 0.00 C ATOM 289 O VAL A 23 -2.882 4.356 -5.264 1.00 0.00 O ATOM 290 CB VAL A 23 -4.887 6.667 -6.738 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.363 5.293 -7.187 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.054 7.512 -6.250 1.00 0.00 C ATOM 0 H VAL A 23 -2.981 8.326 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.310 6.347 -4.683 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.440 7.168 -7.596 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.118 5.406 -7.965 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.519 4.726 -7.580 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.793 4.762 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.800 7.594 -7.041 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.503 7.042 -5.375 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.697 8.507 -5.984 1.00 0.00 H new ATOM 302 N HIS A 24 -2.141 5.504 -7.052 1.00 0.00 N ATOM 303 CA HIS A 24 -1.220 4.457 -7.479 1.00 0.00 C ATOM 304 C HIS A 24 -0.334 4.007 -6.322 1.00 0.00 C ATOM 305 O HIS A 24 -0.009 2.826 -6.196 1.00 0.00 O ATOM 306 CB HIS A 24 -0.354 4.952 -8.638 1.00 0.00 C ATOM 307 CG HIS A 24 -0.096 6.427 -8.605 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.487 7.282 -9.613 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.516 7.198 -7.676 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.125 8.515 -9.307 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.486 8.492 -8.136 1.00 0.00 N ATOM 0 H HIS A 24 -2.145 6.332 -7.648 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.809 3.604 -7.814 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.599 4.424 -8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.841 4.698 -9.579 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.948 6.859 -6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.299 9.393 -9.912 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.872 9.303 -7.652 1.00 0.00 H new ATOM 320 N THR A 25 0.055 4.957 -5.477 1.00 0.00 N ATOM 321 CA THR A 25 0.905 4.660 -4.331 1.00 0.00 C ATOM 322 C THR A 25 0.113 3.979 -3.221 1.00 0.00 C ATOM 323 O THR A 25 0.468 2.890 -2.770 1.00 0.00 O ATOM 324 CB THR A 25 1.560 5.936 -3.771 1.00 0.00 C ATOM 325 OG1 THR A 25 2.350 6.567 -4.784 1.00 0.00 O ATOM 326 CG2 THR A 25 2.433 5.613 -2.567 1.00 0.00 C ATOM 0 H THR A 25 -0.206 5.939 -5.565 1.00 0.00 H new ATOM 0 HA THR A 25 1.685 3.985 -4.683 1.00 0.00 H new ATOM 0 HB THR A 25 0.768 6.615 -3.454 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.761 7.378 -4.420 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.885 6.530 -2.189 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.822 5.160 -1.786 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.218 4.917 -2.863 1.00 0.00 H new ATOM 334 N ALA A 26 -0.962 4.628 -2.784 1.00 0.00 N ATOM 335 CA ALA A 26 -1.806 4.083 -1.728 1.00 0.00 C ATOM 336 C ALA A 26 -2.245 2.659 -2.055 1.00 0.00 C ATOM 337 O ALA A 26 -2.415 1.830 -1.160 1.00 0.00 O ATOM 338 CB ALA A 26 -3.020 4.974 -1.510 1.00 0.00 C ATOM 0 H ALA A 26 -1.268 5.531 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.221 4.053 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.641 4.555 -0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.691 5.973 -1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.598 5.033 -2.432 1.00 0.00 H new ATOM 344 N LEU A 27 -2.427 2.383 -3.342 1.00 0.00 N ATOM 345 CA LEU A 27 -2.847 1.058 -3.787 1.00 0.00 C ATOM 346 C LEU A 27 -1.729 0.039 -3.593 1.00 0.00 C ATOM 347 O LEU A 27 -1.962 -1.071 -3.113 1.00 0.00 O ATOM 348 CB LEU A 27 -3.263 1.102 -5.258 1.00 0.00 C ATOM 349 CG LEU A 27 -4.495 1.948 -5.583 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.421 2.473 -7.008 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.767 1.139 -5.375 1.00 0.00 C ATOM 0 H LEU A 27 -2.291 3.058 -4.095 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.701 0.752 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.423 1.480 -5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.449 0.082 -5.593 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.516 2.801 -4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.306 3.073 -7.221 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.529 3.089 -7.123 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.375 1.634 -7.703 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.634 1.757 -5.611 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.754 0.267 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.825 0.813 -4.336 1.00 0.00 H new ATOM 363 N LYS A 28 -0.513 0.423 -3.967 1.00 0.00 N ATOM 364 CA LYS A 28 0.643 -0.455 -3.831 1.00 0.00 C ATOM 365 C LYS A 28 0.803 -0.924 -2.389 1.00 0.00 C ATOM 366 O LYS A 28 0.942 -2.119 -2.127 1.00 0.00 O ATOM 367 CB LYS A 28 1.913 0.265 -4.289 1.00 0.00 C ATOM 368 CG LYS A 28 2.220 0.077 -5.765 1.00 0.00 C ATOM 369 CD LYS A 28 3.405 0.924 -6.200 1.00 0.00 C ATOM 370 CE LYS A 28 2.962 2.298 -6.678 1.00 0.00 C ATOM 371 NZ LYS A 28 3.879 2.846 -7.716 1.00 0.00 N ATOM 0 H LYS A 28 -0.303 1.337 -4.367 1.00 0.00 H new ATOM 0 HA LYS A 28 0.481 -1.329 -4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.812 1.330 -4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.757 -0.096 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.431 -0.974 -5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.344 0.344 -6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.100 1.034 -5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.943 0.415 -7.000 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.952 2.234 -7.083 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.922 2.982 -5.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.543 3.783 -8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.838 2.931 -7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.897 2.206 -8.536 1.00 0.00 H new ATOM 385 N ALA A 29 0.783 0.023 -1.458 1.00 0.00 N ATOM 386 CA ALA A 29 0.922 -0.294 -0.042 1.00 0.00 C ATOM 387 C ALA A 29 -0.209 -1.199 0.432 1.00 0.00 C ATOM 388 O ALA A 29 0.011 -2.133 1.205 1.00 0.00 O ATOM 389 CB ALA A 29 0.960 0.984 0.784 1.00 0.00 C ATOM 0 H ALA A 29 0.672 1.017 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 29 1.861 -0.830 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.064 0.732 1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.807 1.594 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.036 1.542 0.634 1.00 0.00 H new ATOM 395 N LEU A 30 -1.421 -0.918 -0.034 1.00 0.00 N ATOM 396 CA LEU A 30 -2.588 -1.707 0.343 1.00 0.00 C ATOM 397 C LEU A 30 -2.426 -3.160 -0.090 1.00 0.00 C ATOM 398 O LEU A 30 -2.513 -4.075 0.728 1.00 0.00 O ATOM 399 CB LEU A 30 -3.853 -1.115 -0.282 1.00 0.00 C ATOM 400 CG LEU A 30 -4.384 0.166 0.363 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.465 0.791 -0.504 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.917 -0.122 1.759 1.00 0.00 C ATOM 0 H LEU A 30 -1.621 -0.149 -0.674 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.679 -1.678 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.654 -0.913 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.639 -1.869 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.561 0.876 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.831 1.701 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.051 1.033 -1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.289 0.087 -0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.291 0.801 2.203 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.727 -0.849 1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.116 -0.524 2.379 1.00 0.00 H new ATOM 414 N ALA A 31 -2.188 -3.365 -1.381 1.00 0.00 N ATOM 415 CA ALA A 31 -2.009 -4.706 -1.922 1.00 0.00 C ATOM 416 C ALA A 31 -0.839 -5.417 -1.251 1.00 0.00 C ATOM 417 O ALA A 31 -0.872 -6.631 -1.047 1.00 0.00 O ATOM 418 CB ALA A 31 -1.797 -4.644 -3.428 1.00 0.00 C ATOM 0 H ALA A 31 -2.115 -2.618 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.914 -5.277 -1.716 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.665 -5.653 -3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.665 -4.184 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.909 -4.051 -3.646 1.00 0.00 H new ATOM 424 N ALA A 32 0.194 -4.655 -0.910 1.00 0.00 N ATOM 425 CA ALA A 32 1.374 -5.212 -0.260 1.00 0.00 C ATOM 426 C ALA A 32 1.036 -5.742 1.130 1.00 0.00 C ATOM 427 O ALA A 32 1.201 -6.930 1.410 1.00 0.00 O ATOM 428 CB ALA A 32 2.474 -4.165 -0.175 1.00 0.00 C ATOM 0 H ALA A 32 0.238 -3.649 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 32 1.730 -6.048 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.349 -4.595 0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.743 -3.837 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.120 -3.311 0.403 1.00 0.00 H new ATOM 434 N THR A 33 0.564 -4.853 1.998 1.00 0.00 N ATOM 435 CA THR A 33 0.205 -5.230 3.359 1.00 0.00 C ATOM 436 C THR A 33 -0.826 -6.353 3.365 1.00 0.00 C ATOM 437 O THR A 33 -0.656 -7.362 4.047 1.00 0.00 O ATOM 438 CB THR A 33 -0.355 -4.030 4.146 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.552 -3.552 3.523 1.00 0.00 O ATOM 440 CG2 THR A 33 0.668 -2.907 4.220 1.00 0.00 C ATOM 0 H THR A 33 0.421 -3.866 1.782 1.00 0.00 H new ATOM 0 HA THR A 33 1.119 -5.577 3.842 1.00 0.00 H new ATOM 0 HB THR A 33 -0.581 -4.361 5.160 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.320 -3.027 2.729 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.250 -2.071 4.780 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.567 -3.266 4.721 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.921 -2.578 3.212 1.00 0.00 H new ATOM 448 N GLY A 34 -1.898 -6.170 2.599 1.00 0.00 N ATOM 449 CA GLY A 34 -2.941 -7.176 2.530 1.00 0.00 C ATOM 450 C GLY A 34 -4.329 -6.583 2.671 1.00 0.00 C ATOM 451 O GLY A 34 -5.186 -7.146 3.353 1.00 0.00 O ATOM 0 H GLY A 34 -2.062 -5.343 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.870 -7.704 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.783 -7.914 3.317 1.00 0.00 H new ATOM 455 N ARG A 35 -4.552 -5.443 2.026 1.00 0.00 N ATOM 456 CA ARG A 35 -5.844 -4.771 2.085 1.00 0.00 C ATOM 457 C ARG A 35 -6.476 -4.929 3.465 1.00 0.00 C ATOM 458 O ARG A 35 -7.668 -5.214 3.585 1.00 0.00 O ATOM 459 CB ARG A 35 -6.783 -5.332 1.015 1.00 0.00 C ATOM 460 CG ARG A 35 -6.390 -4.949 -0.402 1.00 0.00 C ATOM 461 CD ARG A 35 -6.832 -6.002 -1.407 1.00 0.00 C ATOM 462 NE ARG A 35 -6.184 -7.289 -1.171 1.00 0.00 N ATOM 463 CZ ARG A 35 -6.490 -8.398 -1.836 1.00 0.00 C ATOM 464 NH1 ARG A 35 -7.428 -8.377 -2.772 1.00 0.00 N ATOM 465 NH2 ARG A 35 -5.855 -9.532 -1.564 1.00 0.00 N ATOM 0 H ARG A 35 -3.854 -4.965 1.456 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.683 -3.709 1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.804 -6.419 1.096 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.795 -4.978 1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.838 -3.989 -0.658 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.309 -4.821 -0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.914 -6.125 -1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.602 -5.660 -2.416 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.457 -7.340 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.918 -7.508 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.660 -9.230 -3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.132 -9.552 -0.845 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.090 -10.383 -2.075 1.00 0.00 H new ATOM 479 N LYS A 36 -5.670 -4.741 4.504 1.00 0.00 N ATOM 480 CA LYS A 36 -6.148 -4.861 5.876 1.00 0.00 C ATOM 481 C LYS A 36 -6.731 -3.539 6.366 1.00 0.00 C ATOM 482 O LYS A 36 -7.910 -3.459 6.715 1.00 0.00 O ATOM 483 CB LYS A 36 -5.009 -5.301 6.798 1.00 0.00 C ATOM 484 CG LYS A 36 -4.744 -6.797 6.766 1.00 0.00 C ATOM 485 CD LYS A 36 -5.655 -7.545 7.725 1.00 0.00 C ATOM 486 CE LYS A 36 -5.293 -7.261 9.174 1.00 0.00 C ATOM 487 NZ LYS A 36 -5.979 -8.193 10.111 1.00 0.00 N ATOM 0 H LYS A 36 -4.681 -4.505 4.422 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.935 -5.615 5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.099 -4.773 6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.245 -5.004 7.820 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.893 -7.172 5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.703 -6.989 7.027 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.690 -7.256 7.544 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.585 -8.616 7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.214 -7.347 9.302 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.563 -6.234 9.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.706 -7.966 11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.009 -8.093 10.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.702 -9.171 9.892 1.00 0.00 H new ATOM 501 N THR A 37 -5.899 -2.503 6.390 1.00 0.00 N ATOM 502 CA THR A 37 -6.332 -1.185 6.837 1.00 0.00 C ATOM 503 C THR A 37 -5.427 -0.091 6.280 1.00 0.00 C ATOM 504 O THR A 37 -4.470 -0.371 5.560 1.00 0.00 O ATOM 505 CB THR A 37 -6.347 -1.090 8.374 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.089 0.063 8.786 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.931 -1.012 8.925 1.00 0.00 C ATOM 0 H THR A 37 -4.921 -2.551 6.105 1.00 0.00 H new ATOM 0 HA THR A 37 -7.345 -1.041 6.462 1.00 0.00 H new ATOM 0 HB THR A 37 -6.824 -1.988 8.767 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.095 0.115 9.765 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.967 -0.946 10.012 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.378 -1.905 8.634 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.433 -0.130 8.524 1.00 0.00 H new ATOM 515 N ALA A 38 -5.737 1.156 6.620 1.00 0.00 N ATOM 516 CA ALA A 38 -4.950 2.292 6.156 1.00 0.00 C ATOM 517 C ALA A 38 -3.586 2.329 6.837 1.00 0.00 C ATOM 518 O ALA A 38 -2.555 2.437 6.174 1.00 0.00 O ATOM 519 CB ALA A 38 -5.701 3.591 6.404 1.00 0.00 C ATOM 0 H ALA A 38 -6.527 1.405 7.215 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.789 2.177 5.084 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.101 4.431 6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.649 3.572 5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.892 3.703 7.471 1.00 0.00 H new ATOM 525 N GLU A 39 -3.589 2.239 8.163 1.00 0.00 N ATOM 526 CA GLU A 39 -2.350 2.264 8.932 1.00 0.00 C ATOM 527 C GLU A 39 -1.311 1.330 8.320 1.00 0.00 C ATOM 528 O GLU A 39 -0.215 1.757 7.957 1.00 0.00 O ATOM 529 CB GLU A 39 -2.618 1.866 10.385 1.00 0.00 C ATOM 530 CG GLU A 39 -1.358 1.539 11.169 1.00 0.00 C ATOM 531 CD GLU A 39 -1.655 0.896 12.510 1.00 0.00 C ATOM 532 OE1 GLU A 39 -2.622 0.110 12.590 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.920 1.180 13.479 1.00 0.00 O ATOM 0 H GLU A 39 -4.434 2.148 8.727 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.957 3.281 8.908 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.146 2.679 10.884 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.280 1.000 10.400 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.732 0.869 10.580 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.786 2.453 11.327 1.00 0.00 H new ATOM 540 N GLU A 40 -1.663 0.053 8.211 1.00 0.00 N ATOM 541 CA GLU A 40 -0.760 -0.942 7.644 1.00 0.00 C ATOM 542 C GLU A 40 -0.032 -0.384 6.425 1.00 0.00 C ATOM 543 O GLU A 40 1.173 -0.580 6.265 1.00 0.00 O ATOM 544 CB GLU A 40 -1.534 -2.204 7.257 1.00 0.00 C ATOM 545 CG GLU A 40 -1.621 -3.231 8.373 1.00 0.00 C ATOM 546 CD GLU A 40 -2.698 -2.899 9.388 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.456 -2.020 10.242 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.780 -3.518 9.330 1.00 0.00 O ATOM 0 H GLU A 40 -2.566 -0.317 8.508 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.020 -1.197 8.402 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.543 -1.923 6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.057 -2.661 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.822 -4.213 7.944 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.658 -3.295 8.879 1.00 0.00 H new ATOM 555 N ALA A 41 -0.772 0.310 5.567 1.00 0.00 N ATOM 556 CA ALA A 41 -0.198 0.897 4.363 1.00 0.00 C ATOM 557 C ALA A 41 0.861 1.938 4.711 1.00 0.00 C ATOM 558 O ALA A 41 1.924 1.989 4.090 1.00 0.00 O ATOM 559 CB ALA A 41 -1.291 1.519 3.507 1.00 0.00 C ATOM 0 H ALA A 41 -1.771 0.480 5.684 1.00 0.00 H new ATOM 0 HA ALA A 41 0.285 0.102 3.795 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.848 1.954 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.010 0.751 3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.799 2.298 4.075 1.00 0.00 H new ATOM 565 N LEU A 42 0.565 2.766 5.707 1.00 0.00 N ATOM 566 CA LEU A 42 1.492 3.807 6.137 1.00 0.00 C ATOM 567 C LEU A 42 2.841 3.210 6.522 1.00 0.00 C ATOM 568 O LEU A 42 3.889 3.809 6.280 1.00 0.00 O ATOM 569 CB LEU A 42 0.908 4.580 7.321 1.00 0.00 C ATOM 570 CG LEU A 42 0.041 5.790 6.971 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.908 6.949 6.501 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.984 5.423 5.908 1.00 0.00 C ATOM 0 H LEU A 42 -0.309 2.737 6.232 1.00 0.00 H new ATOM 0 HA LEU A 42 1.643 4.491 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.311 3.892 7.920 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.731 4.918 7.950 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.493 6.102 7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.274 7.801 6.256 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.602 7.229 7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.469 6.648 5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.592 6.296 5.672 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.470 5.085 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.626 4.625 6.281 1.00 0.00 H new ATOM 584 N ALA A 43 2.809 2.024 7.120 1.00 0.00 N ATOM 585 CA ALA A 43 4.029 1.343 7.534 1.00 0.00 C ATOM 586 C ALA A 43 4.829 0.867 6.326 1.00 0.00 C ATOM 587 O ALA A 43 6.055 0.765 6.383 1.00 0.00 O ATOM 588 CB ALA A 43 3.696 0.169 8.444 1.00 0.00 C ATOM 0 H ALA A 43 1.950 1.514 7.329 1.00 0.00 H new ATOM 0 HA ALA A 43 4.643 2.054 8.087 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.617 -0.330 8.745 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.173 0.532 9.329 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.059 -0.536 7.910 1.00 0.00 H new ATOM 594 N TRP A 44 4.129 0.578 5.236 1.00 0.00 N ATOM 595 CA TRP A 44 4.775 0.113 4.014 1.00 0.00 C ATOM 596 C TRP A 44 5.270 1.288 3.178 1.00 0.00 C ATOM 597 O TRP A 44 6.214 1.154 2.398 1.00 0.00 O ATOM 598 CB TRP A 44 3.806 -0.740 3.193 1.00 0.00 C ATOM 599 CG TRP A 44 4.387 -1.218 1.896 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.931 -2.445 1.644 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.484 -0.475 0.676 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.359 -2.510 0.341 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.096 -1.315 -0.275 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.111 0.816 0.293 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.343 -0.903 -1.582 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.357 1.223 -1.004 1.00 0.00 C ATOM 607 CH2 TRP A 44 4.968 0.366 -1.929 1.00 0.00 C ATOM 0 H TRP A 44 3.114 0.657 5.173 1.00 0.00 H new ATOM 0 HA TRP A 44 5.634 -0.495 4.296 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.501 -1.602 3.786 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.907 -0.160 2.988 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.013 -3.246 2.364 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.801 -3.318 -0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.639 1.484 0.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.814 -1.562 -2.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.073 2.219 -1.310 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.146 0.714 -2.936 1.00 0.00 H new ATOM 618 N LEU A 45 4.629 2.439 3.346 1.00 0.00 N ATOM 619 CA LEU A 45 5.005 3.639 2.606 1.00 0.00 C ATOM 620 C LEU A 45 6.169 4.354 3.284 1.00 0.00 C ATOM 621 O LEU A 45 7.024 4.940 2.619 1.00 0.00 O ATOM 622 CB LEU A 45 3.809 4.586 2.489 1.00 0.00 C ATOM 623 CG LEU A 45 2.656 4.105 1.607 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.368 4.827 1.972 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.988 4.312 0.137 1.00 0.00 C ATOM 0 H LEU A 45 3.847 2.567 3.988 1.00 0.00 H new ATOM 0 HA LEU A 45 5.320 3.336 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.420 4.774 3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.164 5.541 2.100 1.00 0.00 H new ATOM 0 HG LEU A 45 2.511 3.038 1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.559 4.472 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.122 4.628 3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.499 5.900 1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.157 3.964 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.160 5.372 -0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.886 3.748 -0.116 1.00 0.00 H new ATOM 637 N HIS A 46 6.198 4.300 4.612 1.00 0.00 N ATOM 638 CA HIS A 46 7.260 4.940 5.380 1.00 0.00 C ATOM 639 C HIS A 46 8.572 4.176 5.234 1.00 0.00 C ATOM 640 O HIS A 46 9.649 4.719 5.486 1.00 0.00 O ATOM 641 CB HIS A 46 6.869 5.028 6.856 1.00 0.00 C ATOM 642 CG HIS A 46 6.088 6.260 7.197 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.625 7.322 7.894 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.804 6.597 6.930 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.704 8.257 8.043 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.591 7.842 7.467 1.00 0.00 N ATOM 0 H HIS A 46 5.499 3.820 5.178 1.00 0.00 H new ATOM 0 HA HIS A 46 7.401 5.947 4.989 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.280 4.150 7.120 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.773 5.001 7.465 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.082 5.998 6.395 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.839 9.201 8.550 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.715 8.362 7.427 1.00 0.00 H new