USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot 74:sc= 1.25 USER MOD Set 1.2: A 46 THR OG1 : rot -166:sc= 1.01 USER MOD Set 2.1: A 23 GLN : amide:sc= -0.471 K(o=0.088,f=-0.83) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.559 K(o=0.088,f=-0.83) USER MOD Single : A 13 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.15) USER MOD Single : A 18 MET CE :methyl -155:sc= -0.251 (180deg=-1.06) USER MOD Single : A 22 SER OG : rot 83:sc= 1.05 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.38 USER MOD Single : A 32 THR OG1 : rot 78:sc= 1.12 USER MOD Single : A 34 CYS SG : rot -24:sc= 0.0981 USER MOD Single : A 35 SER OG : rot 78:sc= 1.19 USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= -0.0111 (180deg=-0.116) USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0955 USER MOD Single : A 53 GLN : amide:sc= 0.138 K(o=0.14,f=-4.5!) USER MOD Single : A 54 HIS : no HE2:sc= 0.79 K(o=0.79,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.748 -5.148 13.384 1.00 0.00 N ATOM 154 CA GLU A 10 10.062 -4.145 14.390 1.00 0.00 C ATOM 155 C GLU A 10 11.561 -4.109 14.655 1.00 0.00 C ATOM 156 O GLU A 10 12.159 -3.036 14.737 1.00 0.00 O ATOM 157 CB GLU A 10 9.323 -4.458 15.692 1.00 0.00 C ATOM 158 CG GLU A 10 7.815 -4.554 15.534 1.00 0.00 C ATOM 159 CD GLU A 10 7.114 -4.836 16.849 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.228 -4.002 17.772 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.466 -5.896 16.973 1.00 0.00 O ATOM 0 HA GLU A 10 9.743 -3.172 14.017 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.697 -5.399 16.094 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.554 -3.685 16.425 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.436 -3.622 15.116 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.576 -5.343 14.821 1.00 0.00 H new ATOM 168 N VAL A 11 12.161 -5.292 14.769 1.00 0.00 N ATOM 169 CA VAL A 11 13.582 -5.410 15.079 1.00 0.00 C ATOM 170 C VAL A 11 14.438 -4.797 13.977 1.00 0.00 C ATOM 171 O VAL A 11 15.396 -4.075 14.255 1.00 0.00 O ATOM 172 CB VAL A 11 13.999 -6.884 15.282 1.00 0.00 C ATOM 173 CG1 VAL A 11 15.472 -6.990 15.658 1.00 0.00 C ATOM 174 CG2 VAL A 11 13.138 -7.545 16.341 1.00 0.00 C ATOM 0 H VAL A 11 11.682 -6.185 14.651 1.00 0.00 H new ATOM 0 HA VAL A 11 13.747 -4.866 16.009 1.00 0.00 H new ATOM 0 HB VAL A 11 13.849 -7.405 14.336 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.738 -8.038 15.795 1.00 0.00 H new ATOM 0 HG12 VAL A 11 16.082 -6.561 14.863 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.651 -6.446 16.586 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.449 -8.582 16.468 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.252 -7.014 17.286 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.093 -7.515 16.032 1.00 0.00 H new ATOM 184 N ARG A 12 14.076 -5.070 12.727 1.00 0.00 N ATOM 185 CA ARG A 12 14.834 -4.566 11.584 1.00 0.00 C ATOM 186 C ARG A 12 14.906 -3.044 11.613 1.00 0.00 C ATOM 187 O ARG A 12 15.991 -2.466 11.626 1.00 0.00 O ATOM 188 CB ARG A 12 14.210 -5.024 10.261 1.00 0.00 C ATOM 189 CG ARG A 12 14.161 -6.531 10.083 1.00 0.00 C ATOM 190 CD ARG A 12 13.911 -6.905 8.629 1.00 0.00 C ATOM 191 NE ARG A 12 12.714 -6.266 8.071 1.00 0.00 N ATOM 192 CZ ARG A 12 12.457 -6.179 6.759 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.315 -6.669 5.870 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.345 -5.588 6.336 1.00 0.00 N ATOM 0 H ARG A 12 13.265 -5.636 12.479 1.00 0.00 H new ATOM 0 HA ARG A 12 15.842 -4.973 11.655 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.196 -4.629 10.195 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.776 -4.590 9.436 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.101 -6.970 10.418 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.373 -6.949 10.709 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.779 -6.623 8.033 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.809 -7.987 8.550 1.00 0.00 H new ATOM 0 HE ARG A 12 12.038 -5.864 8.720 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.176 -7.115 6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.112 -6.599 4.873 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.686 -5.200 7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.151 -5.522 5.337 1.00 0.00 H new ATOM 208 N GLN A 13 13.744 -2.401 11.656 1.00 0.00 N ATOM 209 CA GLN A 13 13.673 -0.946 11.618 1.00 0.00 C ATOM 210 C GLN A 13 14.298 -0.335 12.866 1.00 0.00 C ATOM 211 O GLN A 13 14.950 0.707 12.796 1.00 0.00 O ATOM 212 CB GLN A 13 12.225 -0.484 11.469 1.00 0.00 C ATOM 213 CG GLN A 13 11.588 -0.874 10.145 1.00 0.00 C ATOM 214 CD GLN A 13 12.324 -0.302 8.946 1.00 0.00 C ATOM 215 OE1 GLN A 13 12.044 0.810 8.503 1.00 0.00 O ATOM 216 NE2 GLN A 13 13.261 -1.066 8.405 1.00 0.00 N ATOM 0 H GLN A 13 12.838 -2.866 11.717 1.00 0.00 H new ATOM 0 HA GLN A 13 14.240 -0.604 10.752 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.634 -0.904 12.283 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.187 0.600 11.574 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.563 -1.961 10.065 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.554 -0.529 10.129 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.464 -1.983 8.803 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.780 -0.737 7.591 1.00 0.00 H new ATOM 225 N ARG A 14 14.106 -0.998 14.004 1.00 0.00 N ATOM 226 CA ARG A 14 14.684 -0.545 15.263 1.00 0.00 C ATOM 227 C ARG A 14 16.205 -0.495 15.161 1.00 0.00 C ATOM 228 O ARG A 14 16.831 0.503 15.529 1.00 0.00 O ATOM 229 CB ARG A 14 14.263 -1.483 16.402 1.00 0.00 C ATOM 230 CG ARG A 14 14.812 -1.109 17.770 1.00 0.00 C ATOM 231 CD ARG A 14 14.332 0.262 18.218 1.00 0.00 C ATOM 232 NE ARG A 14 14.596 0.494 19.637 1.00 0.00 N ATOM 233 CZ ARG A 14 14.695 1.700 20.196 1.00 0.00 C ATOM 234 NH1 ARG A 14 14.715 2.785 19.438 1.00 0.00 N ATOM 235 NH2 ARG A 14 14.829 1.809 21.513 1.00 0.00 N ATOM 0 H ARG A 14 13.553 -1.852 14.078 1.00 0.00 H new ATOM 0 HA ARG A 14 14.316 0.459 15.476 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.174 -1.502 16.455 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.588 -2.495 16.160 1.00 0.00 H new ATOM 0 HG2 ARG A 14 14.506 -1.857 18.501 1.00 0.00 H new ATOM 0 HG3 ARG A 14 15.902 -1.120 17.739 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.827 1.032 17.626 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.263 0.352 18.028 1.00 0.00 H new ATOM 0 HE ARG A 14 14.712 -0.321 20.239 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.655 2.699 18.423 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.791 3.707 19.869 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.856 0.971 22.094 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.905 2.731 21.943 1.00 0.00 H new ATOM 249 N ALA A 15 16.785 -1.572 14.641 1.00 0.00 N ATOM 250 CA ALA A 15 18.228 -1.671 14.490 1.00 0.00 C ATOM 251 C ALA A 15 18.746 -0.671 13.464 1.00 0.00 C ATOM 252 O ALA A 15 19.685 0.073 13.737 1.00 0.00 O ATOM 253 CB ALA A 15 18.623 -3.084 14.096 1.00 0.00 C ATOM 0 H ALA A 15 16.272 -2.392 14.316 1.00 0.00 H new ATOM 0 HA ALA A 15 18.683 -1.432 15.451 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.706 -3.142 13.987 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.298 -3.781 14.868 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.149 -3.344 13.150 1.00 0.00 H new ATOM 259 N VAL A 16 18.116 -0.646 12.295 1.00 0.00 N ATOM 260 CA VAL A 16 18.535 0.247 11.214 1.00 0.00 C ATOM 261 C VAL A 16 18.504 1.704 11.658 1.00 0.00 C ATOM 262 O VAL A 16 19.467 2.443 11.450 1.00 0.00 O ATOM 263 CB VAL A 16 17.655 0.084 9.954 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.055 1.089 8.882 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.753 -1.330 9.411 1.00 0.00 C ATOM 0 H VAL A 16 17.313 -1.233 12.069 1.00 0.00 H new ATOM 0 HA VAL A 16 19.558 -0.034 10.963 1.00 0.00 H new ATOM 0 HB VAL A 16 16.620 0.276 10.238 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.422 0.956 8.004 1.00 0.00 H new ATOM 0 HG12 VAL A 16 17.932 2.101 9.268 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.097 0.930 8.605 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.126 -1.423 8.524 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.788 -1.548 9.148 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.415 -2.035 10.170 1.00 0.00 H new ATOM 275 N ARG A 17 17.408 2.111 12.287 1.00 0.00 N ATOM 276 CA ARG A 17 17.265 3.487 12.745 1.00 0.00 C ATOM 277 C ARG A 17 18.305 3.808 13.813 1.00 0.00 C ATOM 278 O ARG A 17 18.831 4.919 13.869 1.00 0.00 O ATOM 279 CB ARG A 17 15.851 3.739 13.275 1.00 0.00 C ATOM 280 CG ARG A 17 15.605 5.180 13.689 1.00 0.00 C ATOM 281 CD ARG A 17 14.134 5.443 13.976 1.00 0.00 C ATOM 282 NE ARG A 17 13.627 4.654 15.097 1.00 0.00 N ATOM 283 CZ ARG A 17 13.042 5.178 16.175 1.00 0.00 C ATOM 284 NH1 ARG A 17 12.932 6.494 16.308 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.568 4.377 17.119 1.00 0.00 N ATOM 0 H ARG A 17 16.609 1.511 12.491 1.00 0.00 H new ATOM 0 HA ARG A 17 17.432 4.148 11.894 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.129 3.462 12.507 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.671 3.088 14.131 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.195 5.409 14.577 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.946 5.848 12.898 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.994 6.503 14.190 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.548 5.218 13.085 1.00 0.00 H new ATOM 0 HE ARG A 17 13.727 3.640 15.052 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.296 7.112 15.583 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.483 6.887 17.135 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.652 3.365 17.019 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.120 4.772 17.946 1.00 0.00 H new ATOM 299 N MET A 18 18.618 2.818 14.643 1.00 0.00 N ATOM 300 CA MET A 18 19.634 2.983 15.673 1.00 0.00 C ATOM 301 C MET A 18 21.003 3.170 15.027 1.00 0.00 C ATOM 302 O MET A 18 21.806 3.989 15.476 1.00 0.00 O ATOM 303 CB MET A 18 19.645 1.773 16.609 1.00 0.00 C ATOM 304 CG MET A 18 20.595 1.912 17.788 1.00 0.00 C ATOM 305 SD MET A 18 20.519 0.497 18.903 1.00 0.00 S ATOM 306 CE MET A 18 18.788 0.530 19.366 1.00 0.00 C ATOM 0 H MET A 18 18.183 1.896 14.622 1.00 0.00 H new ATOM 0 HA MET A 18 19.399 3.870 16.262 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.636 1.609 16.986 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.919 0.887 16.037 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.614 2.025 17.418 1.00 0.00 H new ATOM 0 HG3 MET A 18 20.353 2.820 18.341 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.662 0.049 20.336 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.447 1.564 19.426 1.00 0.00 H new ATOM 0 HE3 MET A 18 18.201 -0.002 18.618 1.00 0.00 H new ATOM 316 N VAL A 19 21.253 2.413 13.962 1.00 0.00 N ATOM 317 CA VAL A 19 22.481 2.560 13.189 1.00 0.00 C ATOM 318 C VAL A 19 22.558 3.952 12.576 1.00 0.00 C ATOM 319 O VAL A 19 23.579 4.623 12.676 1.00 0.00 O ATOM 320 CB VAL A 19 22.586 1.510 12.059 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.846 1.724 11.231 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.559 0.101 12.624 1.00 0.00 C ATOM 0 H VAL A 19 20.621 1.692 13.615 1.00 0.00 H new ATOM 0 HA VAL A 19 23.310 2.406 13.880 1.00 0.00 H new ATOM 0 HB VAL A 19 21.722 1.636 11.407 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.896 0.972 10.443 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.823 2.718 10.784 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.723 1.635 11.873 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.634 -0.619 11.809 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.399 -0.034 13.306 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.625 -0.057 13.163 1.00 0.00 H new ATOM 332 N LEU A 20 21.463 4.391 11.964 1.00 0.00 N ATOM 333 CA LEU A 20 21.418 5.694 11.304 1.00 0.00 C ATOM 334 C LEU A 20 21.710 6.827 12.289 1.00 0.00 C ATOM 335 O LEU A 20 22.550 7.688 12.021 1.00 0.00 O ATOM 336 CB LEU A 20 20.055 5.908 10.643 1.00 0.00 C ATOM 337 CG LEU A 20 19.718 4.924 9.518 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.337 5.212 8.951 1.00 0.00 C ATOM 339 CD2 LEU A 20 20.769 4.989 8.419 1.00 0.00 C ATOM 0 H LEU A 20 20.592 3.863 11.911 1.00 0.00 H new ATOM 0 HA LEU A 20 22.192 5.707 10.537 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.282 5.839 11.409 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.018 6.921 10.242 1.00 0.00 H new ATOM 0 HG LEU A 20 19.716 3.916 9.934 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.116 4.503 8.153 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.592 5.114 9.740 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.312 6.226 8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.513 4.283 7.629 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.803 5.998 8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.744 4.732 8.833 1.00 0.00 H new ATOM 351 N GLU A 21 21.028 6.813 13.428 1.00 0.00 N ATOM 352 CA GLU A 21 21.228 7.835 14.452 1.00 0.00 C ATOM 353 C GLU A 21 22.682 7.864 14.921 1.00 0.00 C ATOM 354 O GLU A 21 23.256 8.932 15.135 1.00 0.00 O ATOM 355 CB GLU A 21 20.305 7.592 15.646 1.00 0.00 C ATOM 356 CG GLU A 21 18.829 7.754 15.319 1.00 0.00 C ATOM 357 CD GLU A 21 18.481 9.162 14.882 1.00 0.00 C ATOM 358 OE1 GLU A 21 18.144 9.992 15.754 1.00 0.00 O ATOM 359 OE2 GLU A 21 18.539 9.448 13.669 1.00 0.00 O ATOM 0 H GLU A 21 20.332 6.107 13.667 1.00 0.00 H new ATOM 0 HA GLU A 21 20.986 8.800 14.007 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.475 6.585 16.027 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.569 8.284 16.445 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.557 7.054 14.529 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.236 7.492 16.195 1.00 0.00 H new ATOM 366 N SER A 22 23.279 6.687 15.056 1.00 0.00 N ATOM 367 CA SER A 22 24.651 6.578 15.529 1.00 0.00 C ATOM 368 C SER A 22 25.648 6.860 14.403 1.00 0.00 C ATOM 369 O SER A 22 26.794 7.227 14.658 1.00 0.00 O ATOM 370 CB SER A 22 24.882 5.191 16.123 1.00 0.00 C ATOM 371 OG SER A 22 23.892 4.895 17.099 1.00 0.00 O ATOM 0 H SER A 22 22.833 5.794 14.844 1.00 0.00 H new ATOM 0 HA SER A 22 24.812 7.327 16.304 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.856 4.442 15.332 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.873 5.143 16.575 1.00 0.00 H new ATOM 0 HG SER A 22 23.085 4.560 16.655 1.00 0.00 H new ATOM 377 N GLN A 23 25.200 6.713 13.161 1.00 0.00 N ATOM 378 CA GLN A 23 26.029 7.036 12.005 1.00 0.00 C ATOM 379 C GLN A 23 26.129 8.549 11.855 1.00 0.00 C ATOM 380 O GLN A 23 27.035 9.067 11.210 1.00 0.00 O ATOM 381 CB GLN A 23 25.447 6.415 10.732 1.00 0.00 C ATOM 382 CG GLN A 23 26.407 6.414 9.549 1.00 0.00 C ATOM 383 CD GLN A 23 25.789 5.853 8.279 1.00 0.00 C ATOM 384 OE1 GLN A 23 26.475 5.239 7.460 1.00 0.00 O ATOM 385 NE2 GLN A 23 24.501 6.087 8.084 1.00 0.00 N ATOM 0 H GLN A 23 24.267 6.372 12.929 1.00 0.00 H new ATOM 0 HA GLN A 23 27.026 6.623 12.160 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.147 5.389 10.945 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.545 6.959 10.454 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.744 7.433 9.362 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.290 5.828 9.806 1.00 0.00 H new ATOM 0 HE21 GLN A 23 23.964 6.599 8.784 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.045 5.755 7.234 1.00 0.00 H new ATOM 394 N GLY A 24 25.174 9.251 12.450 1.00 0.00 N ATOM 395 CA GLY A 24 25.245 10.697 12.513 1.00 0.00 C ATOM 396 C GLY A 24 26.102 11.153 13.678 1.00 0.00 C ATOM 397 O GLY A 24 26.485 12.320 13.766 1.00 0.00 O ATOM 0 H GLY A 24 24.350 8.843 12.891 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.657 11.085 11.581 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.241 11.109 12.613 1.00 0.00 H new ATOM 401 N GLU A 25 26.392 10.218 14.575 1.00 0.00 N ATOM 402 CA GLU A 25 27.261 10.473 15.717 1.00 0.00 C ATOM 403 C GLU A 25 28.712 10.190 15.352 1.00 0.00 C ATOM 404 O GLU A 25 29.576 11.063 15.442 1.00 0.00 O ATOM 405 CB GLU A 25 26.851 9.588 16.901 1.00 0.00 C ATOM 406 CG GLU A 25 25.640 10.095 17.661 1.00 0.00 C ATOM 407 CD GLU A 25 25.944 11.348 18.449 1.00 0.00 C ATOM 408 OE1 GLU A 25 26.658 11.247 19.471 1.00 0.00 O ATOM 409 OE2 GLU A 25 25.488 12.435 18.048 1.00 0.00 O ATOM 0 H GLU A 25 26.032 9.264 14.531 1.00 0.00 H new ATOM 0 HA GLU A 25 27.161 11.521 15.998 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.642 8.583 16.535 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.692 9.508 17.590 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.831 10.297 16.959 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.287 9.318 18.339 1.00 0.00 H new ATOM 416 N TYR A 26 28.965 8.962 14.930 1.00 0.00 N ATOM 417 CA TYR A 26 30.307 8.532 14.575 1.00 0.00 C ATOM 418 C TYR A 26 30.479 8.564 13.064 1.00 0.00 C ATOM 419 O TYR A 26 29.588 9.002 12.343 1.00 0.00 O ATOM 420 CB TYR A 26 30.559 7.109 15.086 1.00 0.00 C ATOM 421 CG TYR A 26 30.184 6.896 16.537 1.00 0.00 C ATOM 422 CD1 TYR A 26 30.759 7.658 17.543 1.00 0.00 C ATOM 423 CD2 TYR A 26 29.264 5.919 16.898 1.00 0.00 C ATOM 424 CE1 TYR A 26 30.426 7.460 18.868 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.922 5.716 18.223 1.00 0.00 C ATOM 426 CZ TYR A 26 29.509 6.487 19.204 1.00 0.00 C ATOM 427 OH TYR A 26 29.182 6.287 20.528 1.00 0.00 O ATOM 0 H TYR A 26 28.252 8.240 14.824 1.00 0.00 H new ATOM 0 HA TYR A 26 31.024 9.211 15.037 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.995 6.408 14.470 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.614 6.870 14.956 1.00 0.00 H new ATOM 0 HD1 TYR A 26 31.480 8.420 17.285 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.809 5.309 16.132 1.00 0.00 H new ATOM 0 HE1 TYR A 26 30.882 8.065 19.638 1.00 0.00 H new ATOM 0 HE2 TYR A 26 28.199 4.958 18.488 1.00 0.00 H new ATOM 0 HH TYR A 26 28.521 5.566 20.597 1.00 0.00 H new ATOM 437 N ASP A 27 31.627 8.107 12.590 1.00 0.00 N ATOM 438 CA ASP A 27 31.850 7.951 11.157 1.00 0.00 C ATOM 439 C ASP A 27 32.124 6.489 10.844 1.00 0.00 C ATOM 440 O ASP A 27 32.345 6.109 9.695 1.00 0.00 O ATOM 441 CB ASP A 27 33.019 8.821 10.676 1.00 0.00 C ATOM 442 CG ASP A 27 34.356 8.376 11.234 1.00 0.00 C ATOM 443 OD1 ASP A 27 34.703 8.794 12.356 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.073 7.611 10.553 1.00 0.00 O ATOM 0 H ASP A 27 32.419 7.837 13.173 1.00 0.00 H new ATOM 0 HA ASP A 27 30.953 8.278 10.631 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.059 8.796 9.587 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.837 9.856 10.965 1.00 0.00 H new ATOM 449 N SER A 28 32.091 5.665 11.881 1.00 0.00 N ATOM 450 CA SER A 28 32.403 4.258 11.737 1.00 0.00 C ATOM 451 C SER A 28 31.168 3.399 11.976 1.00 0.00 C ATOM 452 O SER A 28 30.618 3.375 13.081 1.00 0.00 O ATOM 453 CB SER A 28 33.508 3.862 12.718 1.00 0.00 C ATOM 454 OG SER A 28 33.881 2.505 12.550 1.00 0.00 O ATOM 0 H SER A 28 31.851 5.950 12.830 1.00 0.00 H new ATOM 0 HA SER A 28 32.748 4.089 10.717 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.377 4.502 12.568 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.166 4.024 13.740 1.00 0.00 H new ATOM 0 HG SER A 28 34.590 2.279 13.188 1.00 0.00 H new ATOM 460 N GLN A 29 30.725 2.699 10.938 1.00 0.00 N ATOM 461 CA GLN A 29 29.645 1.734 11.088 1.00 0.00 C ATOM 462 C GLN A 29 30.111 0.556 11.935 1.00 0.00 C ATOM 463 O GLN A 29 29.314 -0.069 12.627 1.00 0.00 O ATOM 464 CB GLN A 29 29.143 1.235 9.729 1.00 0.00 C ATOM 465 CG GLN A 29 28.192 2.195 9.041 1.00 0.00 C ATOM 466 CD GLN A 29 27.675 1.657 7.720 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.570 0.446 7.524 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.327 2.555 6.817 1.00 0.00 N ATOM 0 H GLN A 29 31.094 2.781 9.991 1.00 0.00 H new ATOM 0 HA GLN A 29 28.816 2.236 11.588 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.999 1.057 9.078 1.00 0.00 H new ATOM 0 HB3 GLN A 29 28.642 0.277 9.866 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.349 2.400 9.700 1.00 0.00 H new ATOM 0 HG3 GLN A 29 28.701 3.144 8.869 1.00 0.00 H new ATOM 0 HE21 GLN A 29 27.430 3.549 7.020 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.955 2.255 5.916 1.00 0.00 H new ATOM 477 N TRP A 30 31.412 0.279 11.892 1.00 0.00 N ATOM 478 CA TRP A 30 31.993 -0.812 12.663 1.00 0.00 C ATOM 479 C TRP A 30 31.778 -0.584 14.154 1.00 0.00 C ATOM 480 O TRP A 30 31.272 -1.457 14.857 1.00 0.00 O ATOM 481 CB TRP A 30 33.488 -0.950 12.359 1.00 0.00 C ATOM 482 CG TRP A 30 33.780 -1.222 10.915 1.00 0.00 C ATOM 483 CD1 TRP A 30 33.446 -2.343 10.211 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.470 -0.362 9.999 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.876 -2.229 8.913 1.00 0.00 N ATOM 486 CE2 TRP A 30 34.513 -1.024 8.758 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.056 0.904 10.106 1.00 0.00 C ATOM 488 CZ2 TRP A 30 35.117 -0.462 7.633 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.655 1.460 8.992 1.00 0.00 C ATOM 490 CH2 TRP A 30 35.682 0.778 7.769 1.00 0.00 C ATOM 0 H TRP A 30 32.085 0.799 11.328 1.00 0.00 H new ATOM 0 HA TRP A 30 31.494 -1.737 12.376 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.998 -0.034 12.659 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.901 -1.757 12.964 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.920 -3.195 10.616 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.743 -2.927 8.182 1.00 0.00 H new ATOM 0 HE3 TRP A 30 35.040 1.438 11.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 35.138 -0.986 6.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 36.110 2.437 9.066 1.00 0.00 H new ATOM 0 HH2 TRP A 30 36.158 1.239 6.916 1.00 0.00 H new ATOM 501 N ALA A 31 32.146 0.604 14.623 1.00 0.00 N ATOM 502 CA ALA A 31 31.963 0.968 16.025 1.00 0.00 C ATOM 503 C ALA A 31 30.480 1.020 16.380 1.00 0.00 C ATOM 504 O ALA A 31 30.075 0.625 17.476 1.00 0.00 O ATOM 505 CB ALA A 31 32.625 2.308 16.315 1.00 0.00 C ATOM 0 H ALA A 31 32.574 1.333 14.052 1.00 0.00 H new ATOM 0 HA ALA A 31 32.436 0.204 16.642 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.480 2.566 17.364 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.692 2.240 16.102 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.178 3.078 15.687 1.00 0.00 H new ATOM 511 N THR A 32 29.677 1.505 15.443 1.00 0.00 N ATOM 512 CA THR A 32 28.235 1.577 15.623 1.00 0.00 C ATOM 513 C THR A 32 27.638 0.182 15.821 1.00 0.00 C ATOM 514 O THR A 32 27.011 -0.098 16.842 1.00 0.00 O ATOM 515 CB THR A 32 27.567 2.256 14.411 1.00 0.00 C ATOM 516 OG1 THR A 32 28.087 3.583 14.245 1.00 0.00 O ATOM 517 CG2 THR A 32 26.056 2.316 14.573 1.00 0.00 C ATOM 0 H THR A 32 30.004 1.857 14.543 1.00 0.00 H new ATOM 0 HA THR A 32 28.043 2.172 16.516 1.00 0.00 H new ATOM 0 HB THR A 32 27.792 1.660 13.527 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.971 3.538 13.824 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.616 2.800 13.702 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.660 1.305 14.665 1.00 0.00 H new ATOM 0 HG23 THR A 32 25.808 2.886 15.469 1.00 0.00 H new ATOM 525 N ILE A 33 27.869 -0.694 14.850 1.00 0.00 N ATOM 526 CA ILE A 33 27.320 -2.042 14.874 1.00 0.00 C ATOM 527 C ILE A 33 27.846 -2.833 16.073 1.00 0.00 C ATOM 528 O ILE A 33 27.102 -3.586 16.705 1.00 0.00 O ATOM 529 CB ILE A 33 27.645 -2.784 13.559 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.972 -2.072 12.378 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.203 -4.238 13.636 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.392 -2.597 11.021 1.00 0.00 C ATOM 0 H ILE A 33 28.439 -0.490 14.029 1.00 0.00 H new ATOM 0 HA ILE A 33 26.238 -1.959 14.972 1.00 0.00 H new ATOM 0 HB ILE A 33 28.724 -2.771 13.407 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.891 -2.171 12.476 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.201 -1.008 12.431 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.442 -4.741 12.699 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.722 -4.733 14.456 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.128 -4.283 13.808 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.872 -2.042 10.240 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.468 -2.473 10.900 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.138 -3.654 10.945 1.00 0.00 H new ATOM 544 N CYS A 34 29.115 -2.627 16.406 1.00 0.00 N ATOM 545 CA CYS A 34 29.736 -3.310 17.536 1.00 0.00 C ATOM 546 C CYS A 34 29.062 -2.927 18.852 1.00 0.00 C ATOM 547 O CYS A 34 29.136 -3.664 19.829 1.00 0.00 O ATOM 548 CB CYS A 34 31.231 -2.987 17.599 1.00 0.00 C ATOM 549 SG CYS A 34 32.131 -3.851 18.910 1.00 0.00 S ATOM 0 H CYS A 34 29.737 -1.990 15.908 1.00 0.00 H new ATOM 0 HA CYS A 34 29.609 -4.382 17.388 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.684 -3.236 16.640 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.352 -1.913 17.740 1.00 0.00 H new ATOM 0 HG CYS A 34 31.306 -4.177 19.861 1.00 0.00 H new ATOM 555 N SER A 35 28.403 -1.780 18.873 1.00 0.00 N ATOM 556 CA SER A 35 27.723 -1.320 20.070 1.00 0.00 C ATOM 557 C SER A 35 26.271 -1.805 20.095 1.00 0.00 C ATOM 558 O SER A 35 25.666 -1.938 21.160 1.00 0.00 O ATOM 559 CB SER A 35 27.779 0.204 20.138 1.00 0.00 C ATOM 560 OG SER A 35 29.120 0.664 20.078 1.00 0.00 O ATOM 0 H SER A 35 28.325 -1.151 18.074 1.00 0.00 H new ATOM 0 HA SER A 35 28.229 -1.736 20.941 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.207 0.630 19.314 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.313 0.548 21.061 1.00 0.00 H new ATOM 0 HG SER A 35 29.439 0.624 19.152 1.00 0.00 H new ATOM 566 N ILE A 36 25.725 -2.092 18.922 1.00 0.00 N ATOM 567 CA ILE A 36 24.326 -2.483 18.807 1.00 0.00 C ATOM 568 C ILE A 36 24.163 -3.996 18.934 1.00 0.00 C ATOM 569 O ILE A 36 23.176 -4.476 19.496 1.00 0.00 O ATOM 570 CB ILE A 36 23.724 -2.003 17.470 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.844 -0.481 17.362 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.267 -2.435 17.345 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.371 0.073 16.038 1.00 0.00 C ATOM 0 H ILE A 36 26.229 -2.062 18.036 1.00 0.00 H new ATOM 0 HA ILE A 36 23.788 -2.005 19.626 1.00 0.00 H new ATOM 0 HB ILE A 36 24.281 -2.461 16.653 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.267 -0.022 18.165 1.00 0.00 H new ATOM 0 HG13 ILE A 36 24.885 -0.196 17.514 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.864 -2.085 16.395 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.205 -3.522 17.387 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.689 -2.007 18.164 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.486 1.157 16.035 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.964 -0.357 15.231 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.321 -0.181 15.892 1.00 0.00 H new ATOM 585 N ALA A 37 25.148 -4.737 18.436 1.00 0.00 N ATOM 586 CA ALA A 37 25.111 -6.198 18.465 1.00 0.00 C ATOM 587 C ALA A 37 24.860 -6.751 19.879 1.00 0.00 C ATOM 588 O ALA A 37 23.943 -7.553 20.064 1.00 0.00 O ATOM 589 CB ALA A 37 26.387 -6.779 17.864 1.00 0.00 C ATOM 0 H ALA A 37 25.987 -4.348 18.005 1.00 0.00 H new ATOM 0 HA ALA A 37 24.265 -6.512 17.854 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.341 -7.868 17.895 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.485 -6.449 16.830 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.248 -6.436 18.438 1.00 0.00 H new ATOM 595 N PRO A 38 25.637 -6.331 20.908 1.00 0.00 N ATOM 596 CA PRO A 38 25.446 -6.810 22.283 1.00 0.00 C ATOM 597 C PRO A 38 24.237 -6.170 22.961 1.00 0.00 C ATOM 598 O PRO A 38 23.825 -6.591 24.043 1.00 0.00 O ATOM 599 CB PRO A 38 26.735 -6.395 23.007 1.00 0.00 C ATOM 600 CG PRO A 38 27.650 -5.880 21.946 1.00 0.00 C ATOM 601 CD PRO A 38 26.765 -5.394 20.839 1.00 0.00 C ATOM 0 HA PRO A 38 25.258 -7.883 22.305 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.534 -5.629 23.755 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.180 -7.242 23.530 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.276 -5.073 22.328 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.320 -6.664 21.594 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.448 -4.363 20.995 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.266 -5.431 19.872 1.00 0.00 H new ATOM 609 N LYS A 39 23.678 -5.149 22.325 1.00 0.00 N ATOM 610 CA LYS A 39 22.508 -4.461 22.858 1.00 0.00 C ATOM 611 C LYS A 39 21.243 -5.250 22.537 1.00 0.00 C ATOM 612 O LYS A 39 20.332 -5.351 23.357 1.00 0.00 O ATOM 613 CB LYS A 39 22.408 -3.044 22.280 1.00 0.00 C ATOM 614 CG LYS A 39 21.241 -2.233 22.826 1.00 0.00 C ATOM 615 CD LYS A 39 21.138 -0.873 22.154 1.00 0.00 C ATOM 616 CE LYS A 39 22.352 -0.001 22.443 1.00 0.00 C ATOM 617 NZ LYS A 39 22.463 0.348 23.885 1.00 0.00 N ATOM 0 H LYS A 39 24.016 -4.778 21.437 1.00 0.00 H new ATOM 0 HA LYS A 39 22.613 -4.387 23.940 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.336 -2.512 22.488 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.315 -3.111 21.196 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.313 -2.784 22.676 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.362 -2.100 23.901 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.036 -1.007 21.077 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.237 -0.366 22.498 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.255 -0.523 22.127 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.289 0.914 21.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.197 1.074 24.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.551 0.715 24.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.719 -0.501 24.429 1.00 0.00 H new ATOM 631 N ILE A 40 21.197 -5.806 21.334 1.00 0.00 N ATOM 632 CA ILE A 40 20.078 -6.634 20.920 1.00 0.00 C ATOM 633 C ILE A 40 20.333 -8.087 21.303 1.00 0.00 C ATOM 634 O ILE A 40 19.471 -8.753 21.877 1.00 0.00 O ATOM 635 CB ILE A 40 19.830 -6.539 19.399 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.563 -5.087 18.994 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.660 -7.427 18.993 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.394 -4.888 17.501 1.00 0.00 C ATOM 0 H ILE A 40 21.925 -5.697 20.628 1.00 0.00 H new ATOM 0 HA ILE A 40 19.189 -6.266 21.433 1.00 0.00 H new ATOM 0 HB ILE A 40 20.723 -6.887 18.880 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.664 -4.738 19.501 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.388 -4.465 19.343 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.499 -7.348 17.918 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.882 -8.462 19.251 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.761 -7.107 19.519 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.208 -3.834 17.293 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.301 -5.205 16.987 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.551 -5.482 17.148 1.00 0.00 H new ATOM 650 N GLY A 41 21.537 -8.562 21.013 1.00 0.00 N ATOM 651 CA GLY A 41 21.875 -9.942 21.289 1.00 0.00 C ATOM 652 C GLY A 41 21.935 -10.764 20.020 1.00 0.00 C ATOM 653 O GLY A 41 21.345 -11.843 19.937 1.00 0.00 O ATOM 0 H GLY A 41 22.286 -8.014 20.591 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.838 -9.987 21.798 1.00 0.00 H new ATOM 0 HA3 GLY A 41 21.136 -10.370 21.966 1.00 0.00 H new ATOM 657 N CYS A 42 22.645 -10.247 19.028 1.00 0.00 N ATOM 658 CA CYS A 42 22.763 -10.904 17.737 1.00 0.00 C ATOM 659 C CYS A 42 24.156 -10.690 17.164 1.00 0.00 C ATOM 660 O CYS A 42 24.916 -9.859 17.661 1.00 0.00 O ATOM 661 CB CYS A 42 21.702 -10.364 16.777 1.00 0.00 C ATOM 662 SG CYS A 42 21.706 -8.562 16.614 1.00 0.00 S ATOM 0 H CYS A 42 23.153 -9.365 19.096 1.00 0.00 H new ATOM 0 HA CYS A 42 22.604 -11.974 17.868 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.857 -10.808 15.794 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.719 -10.685 17.120 1.00 0.00 H new ATOM 0 HG CYS A 42 20.777 -8.200 15.780 1.00 0.00 H new ATOM 668 N THR A 43 24.488 -11.446 16.130 1.00 0.00 N ATOM 669 CA THR A 43 25.783 -11.334 15.486 1.00 0.00 C ATOM 670 C THR A 43 25.912 -10.014 14.717 1.00 0.00 C ATOM 671 O THR A 43 24.968 -9.578 14.058 1.00 0.00 O ATOM 672 CB THR A 43 26.019 -12.529 14.545 1.00 0.00 C ATOM 673 OG1 THR A 43 24.784 -12.915 13.925 1.00 0.00 O ATOM 674 CG2 THR A 43 26.602 -13.713 15.302 1.00 0.00 C ATOM 0 H THR A 43 23.873 -12.148 15.718 1.00 0.00 H new ATOM 0 HA THR A 43 26.546 -11.343 16.265 1.00 0.00 H new ATOM 0 HB THR A 43 26.732 -12.223 13.780 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.541 -12.256 13.242 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.759 -14.543 14.614 1.00 0.00 H new ATOM 0 HG22 THR A 43 27.554 -13.426 15.748 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.911 -14.019 16.088 1.00 0.00 H new ATOM 682 N PRO A 44 27.087 -9.365 14.808 1.00 0.00 N ATOM 683 CA PRO A 44 27.339 -8.050 14.195 1.00 0.00 C ATOM 684 C PRO A 44 26.983 -7.979 12.709 1.00 0.00 C ATOM 685 O PRO A 44 26.375 -7.005 12.261 1.00 0.00 O ATOM 686 CB PRO A 44 28.844 -7.852 14.384 1.00 0.00 C ATOM 687 CG PRO A 44 29.185 -8.670 15.579 1.00 0.00 C ATOM 688 CD PRO A 44 28.269 -9.862 15.539 1.00 0.00 C ATOM 0 HA PRO A 44 26.718 -7.282 14.657 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.400 -8.182 13.506 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.089 -6.801 14.540 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.230 -8.980 15.555 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.043 -8.099 16.497 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.731 -10.706 15.028 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.008 -10.201 16.541 1.00 0.00 H new ATOM 696 N GLU A 45 27.342 -9.008 11.947 1.00 0.00 N ATOM 697 CA GLU A 45 27.105 -9.004 10.504 1.00 0.00 C ATOM 698 C GLU A 45 25.612 -8.929 10.188 1.00 0.00 C ATOM 699 O GLU A 45 25.217 -8.409 9.144 1.00 0.00 O ATOM 700 CB GLU A 45 27.723 -10.238 9.846 1.00 0.00 C ATOM 701 CG GLU A 45 29.240 -10.282 9.942 1.00 0.00 C ATOM 702 CD GLU A 45 29.844 -11.448 9.185 1.00 0.00 C ATOM 703 OE1 GLU A 45 29.990 -11.344 7.951 1.00 0.00 O ATOM 704 OE2 GLU A 45 30.186 -12.468 9.820 1.00 0.00 O ATOM 0 H GLU A 45 27.795 -9.851 12.300 1.00 0.00 H new ATOM 0 HA GLU A 45 27.585 -8.115 10.095 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.311 -11.133 10.312 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.433 -10.264 8.796 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.651 -9.350 9.553 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.531 -10.346 10.990 1.00 0.00 H new ATOM 711 N THR A 46 24.792 -9.426 11.108 1.00 0.00 N ATOM 712 CA THR A 46 23.346 -9.432 10.935 1.00 0.00 C ATOM 713 C THR A 46 22.788 -8.009 10.872 1.00 0.00 C ATOM 714 O THR A 46 21.853 -7.732 10.117 1.00 0.00 O ATOM 715 CB THR A 46 22.672 -10.206 12.082 1.00 0.00 C ATOM 716 OG1 THR A 46 23.288 -11.492 12.209 1.00 0.00 O ATOM 717 CG2 THR A 46 21.184 -10.383 11.830 1.00 0.00 C ATOM 0 H THR A 46 25.109 -9.833 11.988 1.00 0.00 H new ATOM 0 HA THR A 46 23.127 -9.928 9.989 1.00 0.00 H new ATOM 0 HB THR A 46 22.796 -9.634 13.001 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.731 -12.067 12.775 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.738 -10.933 12.658 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.710 -9.405 11.747 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.035 -10.938 10.904 1.00 0.00 H new ATOM 725 N LEU A 47 23.381 -7.107 11.652 1.00 0.00 N ATOM 726 CA LEU A 47 22.955 -5.714 11.660 1.00 0.00 C ATOM 727 C LEU A 47 23.134 -5.097 10.284 1.00 0.00 C ATOM 728 O LEU A 47 22.228 -4.446 9.763 1.00 0.00 O ATOM 729 CB LEU A 47 23.732 -4.885 12.694 1.00 0.00 C ATOM 730 CG LEU A 47 23.330 -5.083 14.158 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.821 -4.966 14.316 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.834 -6.417 14.690 1.00 0.00 C ATOM 0 H LEU A 47 24.154 -7.317 12.283 1.00 0.00 H new ATOM 0 HA LEU A 47 21.900 -5.702 11.935 1.00 0.00 H new ATOM 0 HB2 LEU A 47 24.792 -5.120 12.595 1.00 0.00 H new ATOM 0 HB3 LEU A 47 23.614 -3.830 12.446 1.00 0.00 H new ATOM 0 HG LEU A 47 23.798 -4.295 14.749 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.553 -5.109 15.363 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.497 -3.978 13.990 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.331 -5.727 13.708 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.534 -6.530 15.732 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.408 -7.228 14.099 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.921 -6.449 14.620 1.00 0.00 H new ATOM 744 N ARG A 48 24.301 -5.329 9.691 1.00 0.00 N ATOM 745 CA ARG A 48 24.612 -4.778 8.380 1.00 0.00 C ATOM 746 C ARG A 48 23.630 -5.291 7.334 1.00 0.00 C ATOM 747 O ARG A 48 23.288 -4.576 6.401 1.00 0.00 O ATOM 748 CB ARG A 48 26.042 -5.122 7.959 1.00 0.00 C ATOM 749 CG ARG A 48 26.412 -4.539 6.605 1.00 0.00 C ATOM 750 CD ARG A 48 27.772 -5.014 6.127 1.00 0.00 C ATOM 751 NE ARG A 48 28.031 -4.592 4.750 1.00 0.00 N ATOM 752 CZ ARG A 48 28.641 -5.351 3.839 1.00 0.00 C ATOM 753 NH1 ARG A 48 29.137 -6.537 4.175 1.00 0.00 N ATOM 754 NH2 ARG A 48 28.767 -4.925 2.589 1.00 0.00 N ATOM 0 H ARG A 48 25.045 -5.895 10.099 1.00 0.00 H new ATOM 0 HA ARG A 48 24.524 -3.694 8.450 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.737 -4.751 8.712 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.156 -6.206 7.927 1.00 0.00 H new ATOM 0 HG2 ARG A 48 25.654 -4.817 5.873 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.411 -3.451 6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.548 -4.619 6.782 1.00 0.00 H new ATOM 0 HD3 ARG A 48 27.823 -6.101 6.192 1.00 0.00 H new ATOM 0 HE ARG A 48 27.726 -3.660 4.470 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.052 -6.872 5.135 1.00 0.00 H new ATOM 0 HH12 ARG A 48 29.602 -7.113 3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 48 28.396 -4.013 2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 48 29.234 -5.509 1.896 1.00 0.00 H new ATOM 768 N VAL A 49 23.181 -6.530 7.498 1.00 0.00 N ATOM 769 CA VAL A 49 22.214 -7.115 6.578 1.00 0.00 C ATOM 770 C VAL A 49 20.918 -6.308 6.562 1.00 0.00 C ATOM 771 O VAL A 49 20.446 -5.904 5.496 1.00 0.00 O ATOM 772 CB VAL A 49 21.893 -8.580 6.938 1.00 0.00 C ATOM 773 CG1 VAL A 49 20.840 -9.150 5.999 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.153 -9.426 6.897 1.00 0.00 C ATOM 0 H VAL A 49 23.470 -7.147 8.257 1.00 0.00 H new ATOM 0 HA VAL A 49 22.670 -7.092 5.588 1.00 0.00 H new ATOM 0 HB VAL A 49 21.493 -8.601 7.952 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.630 -10.184 6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 49 19.926 -8.561 6.077 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.209 -9.113 4.974 1.00 0.00 H new ATOM 0 HG21 VAL A 49 22.908 -10.457 7.154 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.581 -9.393 5.895 1.00 0.00 H new ATOM 0 HG23 VAL A 49 23.876 -9.036 7.613 1.00 0.00 H new ATOM 784 N TRP A 50 20.358 -6.062 7.744 1.00 0.00 N ATOM 785 CA TRP A 50 19.118 -5.302 7.854 1.00 0.00 C ATOM 786 C TRP A 50 19.309 -3.876 7.341 1.00 0.00 C ATOM 787 O TRP A 50 18.434 -3.325 6.666 1.00 0.00 O ATOM 788 CB TRP A 50 18.619 -5.276 9.303 1.00 0.00 C ATOM 789 CG TRP A 50 18.255 -6.630 9.838 1.00 0.00 C ATOM 790 CD1 TRP A 50 17.719 -7.675 9.140 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.381 -7.075 11.194 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.513 -8.745 9.976 1.00 0.00 N ATOM 793 CE2 TRP A 50 17.913 -8.401 11.243 1.00 0.00 C ATOM 794 CE3 TRP A 50 18.851 -6.482 12.368 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.900 -9.143 12.423 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.838 -7.218 13.538 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.365 -8.537 13.558 1.00 0.00 C ATOM 0 H TRP A 50 20.742 -6.377 8.635 1.00 0.00 H new ATOM 0 HA TRP A 50 18.368 -5.798 7.238 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.391 -4.840 9.937 1.00 0.00 H new ATOM 0 HB3 TRP A 50 17.748 -4.623 9.367 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.491 -7.662 8.085 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.126 -9.648 9.700 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.218 -5.466 12.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.536 -10.160 12.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.198 -6.769 14.452 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.368 -9.086 14.488 1.00 0.00 H new ATOM 808 N VAL A 51 20.458 -3.287 7.653 1.00 0.00 N ATOM 809 CA VAL A 51 20.774 -1.944 7.188 1.00 0.00 C ATOM 810 C VAL A 51 20.902 -1.925 5.666 1.00 0.00 C ATOM 811 O VAL A 51 20.392 -1.021 5.000 1.00 0.00 O ATOM 812 CB VAL A 51 22.078 -1.411 7.825 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.409 -0.016 7.305 1.00 0.00 C ATOM 814 CG2 VAL A 51 21.972 -1.406 9.346 1.00 0.00 C ATOM 0 H VAL A 51 21.184 -3.718 8.225 1.00 0.00 H new ATOM 0 HA VAL A 51 19.955 -1.292 7.493 1.00 0.00 H new ATOM 0 HB VAL A 51 22.890 -2.080 7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.331 0.336 7.769 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.538 -0.052 6.223 1.00 0.00 H new ATOM 0 HG13 VAL A 51 21.596 0.667 7.551 1.00 0.00 H new ATOM 0 HG21 VAL A 51 22.900 -1.027 9.774 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.144 -0.766 9.651 1.00 0.00 H new ATOM 0 HG23 VAL A 51 21.796 -2.421 9.702 1.00 0.00 H new ATOM 824 N ARG A 52 21.557 -2.947 5.121 1.00 0.00 N ATOM 825 CA ARG A 52 21.765 -3.054 3.682 1.00 0.00 C ATOM 826 C ARG A 52 20.427 -3.175 2.961 1.00 0.00 C ATOM 827 O ARG A 52 20.264 -2.672 1.853 1.00 0.00 O ATOM 828 CB ARG A 52 22.658 -4.259 3.358 1.00 0.00 C ATOM 829 CG ARG A 52 23.207 -4.258 1.939 1.00 0.00 C ATOM 830 CD ARG A 52 24.125 -5.442 1.697 1.00 0.00 C ATOM 831 NE ARG A 52 24.804 -5.347 0.408 1.00 0.00 N ATOM 832 CZ ARG A 52 25.642 -6.266 -0.064 1.00 0.00 C ATOM 833 NH1 ARG A 52 25.872 -7.383 0.616 1.00 0.00 N ATOM 834 NH2 ARG A 52 26.234 -6.079 -1.234 1.00 0.00 N ATOM 0 H ARG A 52 21.955 -3.717 5.659 1.00 0.00 H new ATOM 0 HA ARG A 52 22.266 -2.150 3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.492 -4.279 4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.087 -5.174 3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.381 -4.285 1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.752 -3.331 1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.866 -5.497 2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.546 -6.365 1.736 1.00 0.00 H new ATOM 0 HE ARG A 52 24.624 -4.524 -0.167 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.404 -7.542 1.508 1.00 0.00 H new ATOM 0 HH12 ARG A 52 26.516 -8.082 0.246 1.00 0.00 H new ATOM 0 HH21 ARG A 52 26.047 -5.232 -1.771 1.00 0.00 H new ATOM 0 HH22 ARG A 52 26.877 -6.782 -1.598 1.00 0.00 H new ATOM 848 N GLN A 53 19.468 -3.839 3.602 1.00 0.00 N ATOM 849 CA GLN A 53 18.115 -3.927 3.065 1.00 0.00 C ATOM 850 C GLN A 53 17.515 -2.534 2.925 1.00 0.00 C ATOM 851 O GLN A 53 16.952 -2.192 1.886 1.00 0.00 O ATOM 852 CB GLN A 53 17.217 -4.778 3.965 1.00 0.00 C ATOM 853 CG GLN A 53 17.643 -6.233 4.074 1.00 0.00 C ATOM 854 CD GLN A 53 16.767 -7.024 5.029 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.235 -6.482 6.001 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.600 -8.308 4.756 1.00 0.00 N ATOM 0 H GLN A 53 19.603 -4.322 4.490 1.00 0.00 H new ATOM 0 HA GLN A 53 18.175 -4.401 2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.202 -4.340 4.963 1.00 0.00 H new ATOM 0 HB3 GLN A 53 16.197 -4.737 3.584 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.607 -6.694 3.087 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.678 -6.281 4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.057 -8.720 3.942 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.014 -8.886 5.359 1.00 0.00 H new ATOM 865 N HIS A 54 17.668 -1.728 3.973 1.00 0.00 N ATOM 866 CA HIS A 54 17.133 -0.369 3.987 1.00 0.00 C ATOM 867 C HIS A 54 17.832 0.507 2.958 1.00 0.00 C ATOM 868 O HIS A 54 17.183 1.250 2.231 1.00 0.00 O ATOM 869 CB HIS A 54 17.284 0.258 5.376 1.00 0.00 C ATOM 870 CG HIS A 54 16.688 1.632 5.491 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.427 2.791 5.369 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.414 2.027 5.722 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.636 3.835 5.520 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.410 3.400 5.734 1.00 0.00 N ATOM 0 H HIS A 54 18.160 -1.994 4.826 1.00 0.00 H new ATOM 0 HA HIS A 54 16.075 -0.432 3.734 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.813 -0.394 6.112 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.343 0.310 5.627 1.00 0.00 H new ATOM 0 HD1 HIS A 54 18.430 2.833 5.190 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.560 1.382 5.869 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.941 4.870 5.476 1.00 0.00 H new ATOM 883 N GLU A 55 19.153 0.420 2.905 1.00 0.00 N ATOM 884 CA GLU A 55 19.937 1.269 2.015 1.00 0.00 C ATOM 885 C GLU A 55 19.767 0.865 0.555 1.00 0.00 C ATOM 886 O GLU A 55 19.999 1.668 -0.351 1.00 0.00 O ATOM 887 CB GLU A 55 21.415 1.245 2.411 1.00 0.00 C ATOM 888 CG GLU A 55 21.668 1.809 3.798 1.00 0.00 C ATOM 889 CD GLU A 55 20.927 3.111 4.028 1.00 0.00 C ATOM 890 OE1 GLU A 55 21.334 4.144 3.459 1.00 0.00 O ATOM 891 OE2 GLU A 55 19.920 3.102 4.767 1.00 0.00 O ATOM 0 H GLU A 55 19.705 -0.228 3.466 1.00 0.00 H new ATOM 0 HA GLU A 55 19.563 2.287 2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.779 0.219 2.370 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.990 1.816 1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.360 1.080 4.547 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.737 1.972 3.933 1.00 0.00 H new