USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=13 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 Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 147:sc= -0.587 (180deg=-3.44!) USER MOD Single : A 22 SER OG : rot 83:sc= 1.26 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.504 F(o=-1.3!,f=-0.5) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 170:sc= 0.0834 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 32 THR OG1 : rot 5:sc= 0.0316 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 69:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= -0.0513 (180deg=-0.36) USER MOD Single : A 42 CYS SG : rot -160:sc= -0.822 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -170:sc= -2.21! USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 54 HIS : no HE2:sc= 1.02 K(o=1,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.179 -4.117 13.341 1.00 0.00 N ATOM 154 CA GLU A 10 9.472 -2.980 14.212 1.00 0.00 C ATOM 155 C GLU A 10 10.854 -3.122 14.855 1.00 0.00 C ATOM 156 O GLU A 10 11.552 -2.131 15.082 1.00 0.00 O ATOM 157 CB GLU A 10 8.397 -2.879 15.294 1.00 0.00 C ATOM 158 CG GLU A 10 8.509 -1.648 16.180 1.00 0.00 C ATOM 159 CD GLU A 10 7.421 -1.598 17.237 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.284 -1.197 16.908 1.00 0.00 O ATOM 161 OE2 GLU A 10 7.693 -1.966 18.397 1.00 0.00 O ATOM 0 HA GLU A 10 9.473 -2.071 13.611 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.417 -2.880 14.816 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.446 -3.769 15.922 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.485 -1.640 16.666 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.453 -0.752 15.562 1.00 0.00 H new ATOM 168 N VAL A 11 11.247 -4.363 15.125 1.00 0.00 N ATOM 169 CA VAL A 11 12.539 -4.649 15.737 1.00 0.00 C ATOM 170 C VAL A 11 13.670 -4.299 14.776 1.00 0.00 C ATOM 171 O VAL A 11 14.613 -3.596 15.143 1.00 0.00 O ATOM 172 CB VAL A 11 12.651 -6.137 16.151 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.008 -6.431 16.775 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.529 -6.510 17.110 1.00 0.00 C ATOM 0 H VAL A 11 10.685 -5.191 14.928 1.00 0.00 H new ATOM 0 HA VAL A 11 12.622 -4.036 16.634 1.00 0.00 H new ATOM 0 HB VAL A 11 12.555 -6.746 15.252 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.059 -7.483 17.056 1.00 0.00 H new ATOM 0 HG12 VAL A 11 14.795 -6.209 16.055 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.143 -5.811 17.662 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.624 -7.559 17.390 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.592 -5.889 18.003 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.567 -6.350 16.624 1.00 0.00 H new ATOM 184 N ARG A 12 13.555 -4.769 13.536 1.00 0.00 N ATOM 185 CA ARG A 12 14.561 -4.481 12.515 1.00 0.00 C ATOM 186 C ARG A 12 14.597 -2.989 12.223 1.00 0.00 C ATOM 187 O ARG A 12 15.667 -2.407 12.040 1.00 0.00 O ATOM 188 CB ARG A 12 14.272 -5.240 11.220 1.00 0.00 C ATOM 189 CG ARG A 12 14.107 -6.736 11.403 1.00 0.00 C ATOM 190 CD ARG A 12 14.054 -7.450 10.063 1.00 0.00 C ATOM 191 NE ARG A 12 13.085 -6.844 9.148 1.00 0.00 N ATOM 192 CZ ARG A 12 12.736 -7.382 7.984 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.235 -8.556 7.618 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.884 -6.754 7.186 1.00 0.00 N ATOM 0 H ARG A 12 12.779 -5.348 13.214 1.00 0.00 H new ATOM 0 HA ARG A 12 15.527 -4.807 12.901 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.364 -4.837 10.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.084 -5.058 10.516 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.936 -7.126 11.994 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.194 -6.938 11.962 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.043 -7.432 9.605 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.795 -8.497 10.222 1.00 0.00 H new ATOM 0 HE ARG A 12 12.654 -5.960 9.419 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.887 -9.046 8.230 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.966 -8.968 6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.493 -5.854 7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.619 -7.171 6.294 1.00 0.00 H new ATOM 208 N GLN A 13 13.415 -2.387 12.179 1.00 0.00 N ATOM 209 CA GLN A 13 13.278 -0.954 11.981 1.00 0.00 C ATOM 210 C GLN A 13 14.102 -0.194 13.009 1.00 0.00 C ATOM 211 O GLN A 13 14.992 0.577 12.656 1.00 0.00 O ATOM 212 CB GLN A 13 11.809 -0.547 12.103 1.00 0.00 C ATOM 213 CG GLN A 13 11.588 0.956 12.090 1.00 0.00 C ATOM 214 CD GLN A 13 10.223 1.339 12.613 1.00 0.00 C ATOM 215 OE1 GLN A 13 10.043 1.554 13.813 1.00 0.00 O ATOM 216 NE2 GLN A 13 9.252 1.430 11.724 1.00 0.00 N ATOM 0 H GLN A 13 12.527 -2.879 12.280 1.00 0.00 H new ATOM 0 HA GLN A 13 13.641 -0.708 10.983 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.248 -0.995 11.283 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.403 -0.957 13.028 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.355 1.439 12.695 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.703 1.329 11.072 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.443 1.244 10.739 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.311 1.687 12.021 1.00 0.00 H new ATOM 225 N ARG A 14 13.815 -0.441 14.281 1.00 0.00 N ATOM 226 CA ARG A 14 14.485 0.256 15.370 1.00 0.00 C ATOM 227 C ARG A 14 15.977 -0.053 15.386 1.00 0.00 C ATOM 228 O ARG A 14 16.786 0.801 15.737 1.00 0.00 O ATOM 229 CB ARG A 14 13.842 -0.114 16.710 1.00 0.00 C ATOM 230 CG ARG A 14 14.440 0.618 17.904 1.00 0.00 C ATOM 231 CD ARG A 14 13.538 0.520 19.121 1.00 0.00 C ATOM 232 NE ARG A 14 12.237 1.137 18.868 1.00 0.00 N ATOM 233 CZ ARG A 14 11.241 1.181 19.748 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.385 0.642 20.952 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.099 1.769 19.411 1.00 0.00 N ATOM 0 H ARG A 14 13.119 -1.122 14.584 1.00 0.00 H new ATOM 0 HA ARG A 14 14.370 1.328 15.210 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.775 0.101 16.661 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.944 -1.188 16.866 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.418 0.197 18.139 1.00 0.00 H new ATOM 0 HG3 ARG A 14 14.597 1.666 17.649 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.400 -0.527 19.391 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.015 1.008 19.971 1.00 0.00 H new ATOM 0 HE ARG A 14 12.083 1.563 17.954 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.263 0.191 21.207 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.617 0.679 21.623 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.992 2.182 18.484 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.329 1.808 20.079 1.00 0.00 H new ATOM 249 N ALA A 15 16.333 -1.271 14.998 1.00 0.00 N ATOM 250 CA ALA A 15 17.732 -1.664 14.913 1.00 0.00 C ATOM 251 C ALA A 15 18.488 -0.769 13.937 1.00 0.00 C ATOM 252 O ALA A 15 19.416 -0.062 14.324 1.00 0.00 O ATOM 253 CB ALA A 15 17.851 -3.123 14.500 1.00 0.00 C ATOM 0 H ALA A 15 15.672 -2.003 14.737 1.00 0.00 H new ATOM 0 HA ALA A 15 18.180 -1.546 15.900 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.904 -3.400 14.441 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.351 -3.752 15.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.384 -3.265 13.525 1.00 0.00 H new ATOM 259 N VAL A 16 18.060 -0.781 12.680 1.00 0.00 N ATOM 260 CA VAL A 16 18.708 0.012 11.638 1.00 0.00 C ATOM 261 C VAL A 16 18.573 1.505 11.935 1.00 0.00 C ATOM 262 O VAL A 16 19.518 2.274 11.739 1.00 0.00 O ATOM 263 CB VAL A 16 18.117 -0.294 10.243 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.826 0.514 9.163 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.201 -1.784 9.940 1.00 0.00 C ATOM 0 H VAL A 16 17.265 -1.332 12.356 1.00 0.00 H new ATOM 0 HA VAL A 16 19.763 -0.261 11.632 1.00 0.00 H new ATOM 0 HB VAL A 16 17.067 -0.003 10.249 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.392 0.281 8.191 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.707 1.578 9.368 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.886 0.262 9.157 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.780 -1.979 8.954 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.244 -2.101 9.959 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.639 -2.340 10.691 1.00 0.00 H new ATOM 275 N ARG A 17 17.398 1.901 12.419 1.00 0.00 N ATOM 276 CA ARG A 17 17.135 3.289 12.797 1.00 0.00 C ATOM 277 C ARG A 17 18.166 3.767 13.809 1.00 0.00 C ATOM 278 O ARG A 17 18.810 4.800 13.618 1.00 0.00 O ATOM 279 CB ARG A 17 15.732 3.403 13.400 1.00 0.00 C ATOM 280 CG ARG A 17 15.277 4.825 13.682 1.00 0.00 C ATOM 281 CD ARG A 17 13.994 4.832 14.496 1.00 0.00 C ATOM 282 NE ARG A 17 13.390 6.158 14.568 1.00 0.00 N ATOM 283 CZ ARG A 17 13.306 6.883 15.683 1.00 0.00 C ATOM 284 NH1 ARG A 17 13.818 6.431 16.821 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.709 8.067 15.657 1.00 0.00 N ATOM 0 H ARG A 17 16.606 1.274 12.560 1.00 0.00 H new ATOM 0 HA ARG A 17 17.200 3.913 11.906 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.020 2.936 12.720 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.704 2.835 14.330 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.058 5.361 14.222 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.119 5.354 12.742 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.282 4.135 14.054 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.204 4.476 15.505 1.00 0.00 H new ATOM 0 HE ARG A 17 13.008 6.556 13.710 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.280 5.522 16.847 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.749 6.993 17.670 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.315 8.421 14.785 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.643 8.624 16.509 1.00 0.00 H new ATOM 299 N MET A 18 18.326 2.989 14.872 1.00 0.00 N ATOM 300 CA MET A 18 19.270 3.301 15.932 1.00 0.00 C ATOM 301 C MET A 18 20.695 3.360 15.390 1.00 0.00 C ATOM 302 O MET A 18 21.487 4.204 15.811 1.00 0.00 O ATOM 303 CB MET A 18 19.146 2.261 17.051 1.00 0.00 C ATOM 304 CG MET A 18 20.113 2.452 18.207 1.00 0.00 C ATOM 305 SD MET A 18 19.714 1.398 19.618 1.00 0.00 S ATOM 306 CE MET A 18 19.589 -0.208 18.832 1.00 0.00 C ATOM 0 H MET A 18 17.805 2.125 15.021 1.00 0.00 H new ATOM 0 HA MET A 18 19.036 4.284 16.340 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.128 2.285 17.439 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.301 1.270 16.626 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.126 2.235 17.869 1.00 0.00 H new ATOM 0 HG3 MET A 18 20.099 3.496 18.521 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.927 -0.979 19.524 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.552 -0.398 18.555 1.00 0.00 H new ATOM 0 HE3 MET A 18 20.212 -0.225 17.938 1.00 0.00 H new ATOM 316 N VAL A 19 21.012 2.482 14.441 1.00 0.00 N ATOM 317 CA VAL A 19 22.325 2.496 13.799 1.00 0.00 C ATOM 318 C VAL A 19 22.557 3.829 13.092 1.00 0.00 C ATOM 319 O VAL A 19 23.585 4.475 13.293 1.00 0.00 O ATOM 320 CB VAL A 19 22.486 1.350 12.772 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.829 1.442 12.055 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.342 -0.008 13.442 1.00 0.00 C ATOM 0 H VAL A 19 20.382 1.756 14.101 1.00 0.00 H new ATOM 0 HA VAL A 19 23.063 2.355 14.589 1.00 0.00 H new ATOM 0 HB VAL A 19 21.692 1.457 12.033 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.916 0.625 11.339 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.896 2.394 11.529 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.636 1.373 12.784 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.459 -0.795 12.697 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.108 -0.118 14.210 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.356 -0.085 13.899 1.00 0.00 H new ATOM 332 N LEU A 20 21.582 4.243 12.287 1.00 0.00 N ATOM 333 CA LEU A 20 21.692 5.467 11.499 1.00 0.00 C ATOM 334 C LEU A 20 21.846 6.690 12.395 1.00 0.00 C ATOM 335 O LEU A 20 22.741 7.512 12.195 1.00 0.00 O ATOM 336 CB LEU A 20 20.456 5.635 10.611 1.00 0.00 C ATOM 337 CG LEU A 20 20.179 4.481 9.652 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.955 4.783 8.800 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.392 4.209 8.777 1.00 0.00 C ATOM 0 H LEU A 20 20.701 3.744 12.163 1.00 0.00 H new ATOM 0 HA LEU A 20 22.582 5.383 10.875 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.585 5.770 11.252 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.569 6.550 10.029 1.00 0.00 H new ATOM 0 HG LEU A 20 19.977 3.584 10.238 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.770 3.951 8.121 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.088 4.924 9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.129 5.691 8.222 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.174 3.383 8.100 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.629 5.101 8.197 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.243 3.948 9.406 1.00 0.00 H new ATOM 351 N GLU A 21 20.990 6.785 13.404 1.00 0.00 N ATOM 352 CA GLU A 21 20.947 7.963 14.258 1.00 0.00 C ATOM 353 C GLU A 21 22.140 8.014 15.211 1.00 0.00 C ATOM 354 O GLU A 21 22.413 9.045 15.821 1.00 0.00 O ATOM 355 CB GLU A 21 19.632 8.003 15.032 1.00 0.00 C ATOM 356 CG GLU A 21 18.423 7.827 14.128 1.00 0.00 C ATOM 357 CD GLU A 21 17.114 8.161 14.806 1.00 0.00 C ATOM 358 OE1 GLU A 21 16.941 7.797 15.987 1.00 0.00 O ATOM 359 OE2 GLU A 21 16.253 8.788 14.153 1.00 0.00 O ATOM 0 H GLU A 21 20.316 6.060 13.651 1.00 0.00 H new ATOM 0 HA GLU A 21 21.007 8.844 13.619 1.00 0.00 H new ATOM 0 HB2 GLU A 21 19.634 7.218 15.788 1.00 0.00 H new ATOM 0 HB3 GLU A 21 19.553 8.953 15.560 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.540 8.461 13.249 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.389 6.796 13.776 1.00 0.00 H new ATOM 366 N SER A 22 22.844 6.897 15.341 1.00 0.00 N ATOM 367 CA SER A 22 24.089 6.870 16.095 1.00 0.00 C ATOM 368 C SER A 22 25.269 7.116 15.154 1.00 0.00 C ATOM 369 O SER A 22 26.305 7.646 15.560 1.00 0.00 O ATOM 370 CB SER A 22 24.252 5.533 16.821 1.00 0.00 C ATOM 371 OG SER A 22 23.119 5.252 17.631 1.00 0.00 O ATOM 0 H SER A 22 22.575 6.001 14.935 1.00 0.00 H new ATOM 0 HA SER A 22 24.063 7.660 16.845 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.390 4.734 16.093 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.149 5.558 17.440 1.00 0.00 H new ATOM 0 HG SER A 22 22.414 4.852 17.080 1.00 0.00 H new ATOM 377 N GLN A 23 25.092 6.745 13.889 1.00 0.00 N ATOM 378 CA GLN A 23 26.119 6.941 12.870 1.00 0.00 C ATOM 379 C GLN A 23 26.326 8.427 12.599 1.00 0.00 C ATOM 380 O GLN A 23 27.405 8.847 12.184 1.00 0.00 O ATOM 381 CB GLN A 23 25.723 6.230 11.574 1.00 0.00 C ATOM 382 CG GLN A 23 26.786 6.295 10.491 1.00 0.00 C ATOM 383 CD GLN A 23 26.312 5.727 9.169 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.025 5.870 8.881 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 27.098 5.172 8.405 1.00 0.00 N flip ATOM 0 H GLN A 23 24.240 6.304 13.543 1.00 0.00 H new ATOM 0 HA GLN A 23 27.053 6.516 13.239 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.506 5.185 11.795 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.802 6.673 11.194 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.089 7.332 10.348 1.00 0.00 H new ATOM 0 HG3 GLN A 23 27.669 5.747 10.821 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.081 5.081 8.662 1.00 0.00 H new ATOM 0 HE22 GLN A 23 26.768 4.802 7.514 1.00 0.00 H new ATOM 394 N GLY A 24 25.282 9.217 12.831 1.00 0.00 N ATOM 395 CA GLY A 24 25.377 10.658 12.670 1.00 0.00 C ATOM 396 C GLY A 24 26.312 11.295 13.683 1.00 0.00 C ATOM 397 O GLY A 24 26.690 12.457 13.546 1.00 0.00 O ATOM 0 H GLY A 24 24.366 8.883 13.130 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.727 10.886 11.663 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.385 11.098 12.769 1.00 0.00 H new ATOM 401 N GLU A 25 26.682 10.535 14.704 1.00 0.00 N ATOM 402 CA GLU A 25 27.607 11.017 15.719 1.00 0.00 C ATOM 403 C GLU A 25 28.933 10.274 15.633 1.00 0.00 C ATOM 404 O GLU A 25 30.002 10.888 15.619 1.00 0.00 O ATOM 405 CB GLU A 25 27.015 10.837 17.119 1.00 0.00 C ATOM 406 CG GLU A 25 27.959 11.266 18.230 1.00 0.00 C ATOM 407 CD GLU A 25 27.420 10.955 19.607 1.00 0.00 C ATOM 408 OE1 GLU A 25 26.569 11.723 20.102 1.00 0.00 O ATOM 409 OE2 GLU A 25 27.842 9.942 20.202 1.00 0.00 O ATOM 0 H GLU A 25 26.355 9.580 14.851 1.00 0.00 H new ATOM 0 HA GLU A 25 27.778 12.078 15.537 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.093 11.413 17.193 1.00 0.00 H new ATOM 0 HB3 GLU A 25 26.749 9.790 17.262 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.919 10.766 18.099 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.144 12.337 18.150 1.00 0.00 H new ATOM 416 N TYR A 26 28.851 8.949 15.574 1.00 0.00 N ATOM 417 CA TYR A 26 30.031 8.099 15.614 1.00 0.00 C ATOM 418 C TYR A 26 30.928 8.283 14.398 1.00 0.00 C ATOM 419 O TYR A 26 30.483 8.692 13.324 1.00 0.00 O ATOM 420 CB TYR A 26 29.624 6.633 15.750 1.00 0.00 C ATOM 421 CG TYR A 26 29.502 6.178 17.185 1.00 0.00 C ATOM 422 CD1 TYR A 26 28.593 6.770 18.055 1.00 0.00 C ATOM 423 CD2 TYR A 26 30.308 5.161 17.672 1.00 0.00 C ATOM 424 CE1 TYR A 26 28.497 6.359 19.372 1.00 0.00 C ATOM 425 CE2 TYR A 26 30.220 4.746 18.984 1.00 0.00 C ATOM 426 CZ TYR A 26 29.313 5.344 19.828 1.00 0.00 C ATOM 427 OH TYR A 26 29.228 4.931 21.139 1.00 0.00 O ATOM 0 H TYR A 26 27.971 8.439 15.498 1.00 0.00 H new ATOM 0 HA TYR A 26 30.609 8.401 16.487 1.00 0.00 H new ATOM 0 HB2 TYR A 26 28.670 6.479 15.245 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.359 6.010 15.240 1.00 0.00 H new ATOM 0 HD1 TYR A 26 27.953 7.562 17.697 1.00 0.00 H new ATOM 0 HD2 TYR A 26 31.018 4.685 17.012 1.00 0.00 H new ATOM 0 HE1 TYR A 26 27.789 6.829 20.038 1.00 0.00 H new ATOM 0 HE2 TYR A 26 30.860 3.955 19.347 1.00 0.00 H new ATOM 0 HH TYR A 26 29.870 4.208 21.296 1.00 0.00 H new ATOM 437 N ASP A 27 32.198 7.967 14.594 1.00 0.00 N ATOM 438 CA ASP A 27 33.212 8.119 13.564 1.00 0.00 C ATOM 439 C ASP A 27 33.117 7.007 12.523 1.00 0.00 C ATOM 440 O ASP A 27 33.349 7.234 11.335 1.00 0.00 O ATOM 441 CB ASP A 27 34.599 8.116 14.214 1.00 0.00 C ATOM 442 CG ASP A 27 35.727 8.096 13.202 1.00 0.00 C ATOM 443 OD1 ASP A 27 36.001 9.149 12.589 1.00 0.00 O ATOM 444 OD2 ASP A 27 36.355 7.027 13.025 1.00 0.00 O ATOM 0 H ASP A 27 32.555 7.597 15.475 1.00 0.00 H new ATOM 0 HA ASP A 27 33.047 9.067 13.052 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.700 8.999 14.845 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.687 7.246 14.865 1.00 0.00 H new ATOM 449 N SER A 28 32.761 5.813 12.971 1.00 0.00 N ATOM 450 CA SER A 28 32.738 4.650 12.100 1.00 0.00 C ATOM 451 C SER A 28 31.373 3.973 12.121 1.00 0.00 C ATOM 452 O SER A 28 30.718 3.901 13.163 1.00 0.00 O ATOM 453 CB SER A 28 33.823 3.650 12.518 1.00 0.00 C ATOM 454 OG SER A 28 33.783 2.479 11.718 1.00 0.00 O ATOM 0 H SER A 28 32.484 5.625 13.934 1.00 0.00 H new ATOM 0 HA SER A 28 32.936 4.990 11.083 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.804 4.118 12.432 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.688 3.382 13.566 1.00 0.00 H new ATOM 0 HG SER A 28 34.578 1.934 11.896 1.00 0.00 H new ATOM 460 N GLN A 29 30.957 3.473 10.962 1.00 0.00 N ATOM 461 CA GLN A 29 29.715 2.725 10.848 1.00 0.00 C ATOM 462 C GLN A 29 29.899 1.338 11.454 1.00 0.00 C ATOM 463 O GLN A 29 28.940 0.695 11.878 1.00 0.00 O ATOM 464 CB GLN A 29 29.294 2.621 9.379 1.00 0.00 C ATOM 465 CG GLN A 29 27.918 2.005 9.171 1.00 0.00 C ATOM 466 CD GLN A 29 27.515 1.963 7.708 1.00 0.00 C ATOM 467 OE1 GLN A 29 28.360 1.838 6.821 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.224 2.078 7.443 1.00 0.00 N ATOM 0 H GLN A 29 31.467 3.575 10.085 1.00 0.00 H new ATOM 0 HA GLN A 29 28.927 3.246 11.392 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.305 3.617 8.937 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.032 2.026 8.842 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.912 0.993 9.575 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.179 2.577 9.732 1.00 0.00 H new ATOM 0 HE21 GLN A 29 25.554 2.180 8.205 1.00 0.00 H new ATOM 0 HE22 GLN A 29 25.899 2.065 6.476 1.00 0.00 H new ATOM 477 N TRP A 30 31.145 0.888 11.505 1.00 0.00 N ATOM 478 CA TRP A 30 31.473 -0.366 12.160 1.00 0.00 C ATOM 479 C TRP A 30 31.361 -0.197 13.669 1.00 0.00 C ATOM 480 O TRP A 30 30.908 -1.094 14.380 1.00 0.00 O ATOM 481 CB TRP A 30 32.888 -0.815 11.780 1.00 0.00 C ATOM 482 CG TRP A 30 33.310 -2.089 12.448 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.877 -3.350 12.158 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.256 -2.225 13.515 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.486 -4.261 12.985 1.00 0.00 N ATOM 486 CE2 TRP A 30 34.339 -3.595 13.828 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.037 -1.318 14.238 1.00 0.00 C ATOM 488 CZ2 TRP A 30 35.176 -4.081 14.830 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.865 -1.800 15.236 1.00 0.00 C ATOM 490 CH2 TRP A 30 35.929 -3.170 15.522 1.00 0.00 C ATOM 0 H TRP A 30 31.944 1.375 11.100 1.00 0.00 H new ATOM 0 HA TRP A 30 30.771 -1.133 11.831 1.00 0.00 H new ATOM 0 HB2 TRP A 30 32.941 -0.946 10.699 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.593 -0.026 12.041 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.159 -3.596 11.389 1.00 0.00 H new ATOM 0 HE1 TRP A 30 33.330 -5.269 12.974 1.00 0.00 H new ATOM 0 HE3 TRP A 30 34.995 -0.261 14.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 35.229 -5.136 15.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 36.471 -1.110 15.803 1.00 0.00 H new ATOM 0 HH2 TRP A 30 36.587 -3.515 16.306 1.00 0.00 H new ATOM 501 N ALA A 31 31.754 0.981 14.141 1.00 0.00 N ATOM 502 CA ALA A 31 31.729 1.294 15.560 1.00 0.00 C ATOM 503 C ALA A 31 30.303 1.263 16.102 1.00 0.00 C ATOM 504 O ALA A 31 30.066 0.800 17.218 1.00 0.00 O ATOM 505 CB ALA A 31 32.368 2.653 15.813 1.00 0.00 C ATOM 0 H ALA A 31 32.097 1.740 13.552 1.00 0.00 H new ATOM 0 HA ALA A 31 32.305 0.534 16.087 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.342 2.874 16.880 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.403 2.638 15.470 1.00 0.00 H new ATOM 0 HB3 ALA A 31 31.817 3.421 15.270 1.00 0.00 H new ATOM 511 N THR A 32 29.353 1.746 15.308 1.00 0.00 N ATOM 512 CA THR A 32 27.955 1.737 15.719 1.00 0.00 C ATOM 513 C THR A 32 27.412 0.313 15.759 1.00 0.00 C ATOM 514 O THR A 32 26.831 -0.105 16.759 1.00 0.00 O ATOM 515 CB THR A 32 27.081 2.604 14.791 1.00 0.00 C ATOM 516 OG1 THR A 32 27.437 2.373 13.425 1.00 0.00 O ATOM 517 CG2 THR A 32 27.244 4.078 15.118 1.00 0.00 C ATOM 0 H THR A 32 29.524 2.145 14.385 1.00 0.00 H new ATOM 0 HA THR A 32 27.913 2.164 16.721 1.00 0.00 H new ATOM 0 HB THR A 32 26.039 2.325 14.946 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.104 1.657 13.377 1.00 0.00 H new ATOM 0 HG21 THR A 32 26.618 4.670 14.451 1.00 0.00 H new ATOM 0 HG22 THR A 32 26.944 4.257 16.151 1.00 0.00 H new ATOM 0 HG23 THR A 32 28.287 4.366 14.988 1.00 0.00 H new ATOM 525 N ILE A 33 27.625 -0.434 14.680 1.00 0.00 N ATOM 526 CA ILE A 33 27.169 -1.819 14.596 1.00 0.00 C ATOM 527 C ILE A 33 27.738 -2.652 15.745 1.00 0.00 C ATOM 528 O ILE A 33 27.010 -3.389 16.410 1.00 0.00 O ATOM 529 CB ILE A 33 27.563 -2.463 13.246 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.849 -1.754 12.089 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.234 -3.951 13.245 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.271 -2.246 10.720 1.00 0.00 C ATOM 0 H ILE A 33 28.113 -0.102 13.848 1.00 0.00 H new ATOM 0 HA ILE A 33 26.082 -1.804 14.670 1.00 0.00 H new ATOM 0 HB ILE A 33 28.639 -2.351 13.111 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.773 -1.891 12.199 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.042 -0.683 12.156 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.519 -4.386 12.287 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.784 -4.446 14.046 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.164 -4.087 13.402 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.724 -1.699 9.952 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.341 -2.084 10.589 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.052 -3.310 10.632 1.00 0.00 H new ATOM 544 N CYS A 34 29.034 -2.500 15.992 1.00 0.00 N ATOM 545 CA CYS A 34 29.722 -3.276 17.021 1.00 0.00 C ATOM 546 C CYS A 34 29.198 -2.937 18.423 1.00 0.00 C ATOM 547 O CYS A 34 29.293 -3.748 19.345 1.00 0.00 O ATOM 548 CB CYS A 34 31.233 -3.024 16.942 1.00 0.00 C ATOM 549 SG CYS A 34 32.237 -4.172 17.916 1.00 0.00 S ATOM 0 H CYS A 34 29.633 -1.843 15.492 1.00 0.00 H new ATOM 0 HA CYS A 34 29.523 -4.332 16.839 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.544 -3.084 15.899 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.437 -2.007 17.278 1.00 0.00 H new ATOM 0 HG CYS A 34 33.495 -3.873 17.778 1.00 0.00 H new ATOM 555 N SER A 35 28.629 -1.748 18.576 1.00 0.00 N ATOM 556 CA SER A 35 28.113 -1.313 19.867 1.00 0.00 C ATOM 557 C SER A 35 26.629 -1.656 20.015 1.00 0.00 C ATOM 558 O SER A 35 26.115 -1.764 21.128 1.00 0.00 O ATOM 559 CB SER A 35 28.328 0.192 20.023 1.00 0.00 C ATOM 560 OG SER A 35 29.697 0.527 19.860 1.00 0.00 O ATOM 0 H SER A 35 28.513 -1.069 17.824 1.00 0.00 H new ATOM 0 HA SER A 35 28.655 -1.840 20.652 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.728 0.727 19.287 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.986 0.512 21.007 1.00 0.00 H new ATOM 0 HG SER A 35 29.958 0.390 18.925 1.00 0.00 H new ATOM 566 N ILE A 36 25.950 -1.838 18.891 1.00 0.00 N ATOM 567 CA ILE A 36 24.521 -2.120 18.896 1.00 0.00 C ATOM 568 C ILE A 36 24.259 -3.626 18.874 1.00 0.00 C ATOM 569 O ILE A 36 23.237 -4.101 19.377 1.00 0.00 O ATOM 570 CB ILE A 36 23.829 -1.427 17.701 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.867 0.092 17.900 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.395 -1.917 17.531 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.313 0.878 16.736 1.00 0.00 C ATOM 0 H ILE A 36 26.367 -1.795 17.961 1.00 0.00 H new ATOM 0 HA ILE A 36 24.099 -1.720 19.818 1.00 0.00 H new ATOM 0 HB ILE A 36 24.368 -1.682 16.789 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.302 0.345 18.797 1.00 0.00 H new ATOM 0 HG13 ILE A 36 24.898 0.400 18.075 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.936 -1.411 16.682 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.397 -2.993 17.354 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.826 -1.699 18.435 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.375 1.944 16.954 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.892 0.657 15.839 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.271 0.601 16.573 1.00 0.00 H new ATOM 585 N ALA A 37 25.203 -4.369 18.314 1.00 0.00 N ATOM 586 CA ALA A 37 25.119 -5.825 18.259 1.00 0.00 C ATOM 587 C ALA A 37 24.807 -6.446 19.634 1.00 0.00 C ATOM 588 O ALA A 37 23.836 -7.195 19.759 1.00 0.00 O ATOM 589 CB ALA A 37 26.403 -6.402 17.673 1.00 0.00 C ATOM 0 H ALA A 37 26.045 -3.984 17.887 1.00 0.00 H new ATOM 0 HA ALA A 37 24.285 -6.083 17.606 1.00 0.00 H new ATOM 0 HB1 ALA A 37 26.330 -7.489 17.636 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.549 -6.014 16.665 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.249 -6.116 18.298 1.00 0.00 H new ATOM 595 N PRO A 38 25.591 -6.135 20.694 1.00 0.00 N ATOM 596 CA PRO A 38 25.361 -6.703 22.030 1.00 0.00 C ATOM 597 C PRO A 38 24.140 -6.107 22.738 1.00 0.00 C ATOM 598 O PRO A 38 23.821 -6.489 23.864 1.00 0.00 O ATOM 599 CB PRO A 38 26.641 -6.352 22.788 1.00 0.00 C ATOM 600 CG PRO A 38 27.121 -5.103 22.139 1.00 0.00 C ATOM 601 CD PRO A 38 26.769 -5.238 20.686 1.00 0.00 C ATOM 0 HA PRO A 38 25.152 -7.771 21.978 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.446 -6.199 23.849 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.380 -7.150 22.712 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.644 -4.226 22.577 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.196 -4.981 22.272 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.534 -4.272 20.239 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.592 -5.663 20.112 1.00 0.00 H new ATOM 609 N LYS A 39 23.466 -5.166 22.085 1.00 0.00 N ATOM 610 CA LYS A 39 22.254 -4.578 22.642 1.00 0.00 C ATOM 611 C LYS A 39 21.045 -5.420 22.261 1.00 0.00 C ATOM 612 O LYS A 39 20.043 -5.457 22.976 1.00 0.00 O ATOM 613 CB LYS A 39 22.053 -3.145 22.147 1.00 0.00 C ATOM 614 CG LYS A 39 23.133 -2.175 22.592 1.00 0.00 C ATOM 615 CD LYS A 39 22.809 -0.758 22.155 1.00 0.00 C ATOM 616 CE LYS A 39 23.865 0.232 22.623 1.00 0.00 C ATOM 617 NZ LYS A 39 24.053 0.193 24.097 1.00 0.00 N ATOM 0 H LYS A 39 23.737 -4.796 21.174 1.00 0.00 H new ATOM 0 HA LYS A 39 22.361 -4.556 23.726 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.012 -3.151 21.058 1.00 0.00 H new ATOM 0 HB3 LYS A 39 21.087 -2.783 22.500 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.233 -2.210 23.677 1.00 0.00 H new ATOM 0 HG3 LYS A 39 24.093 -2.478 22.173 1.00 0.00 H new ATOM 0 HD2 LYS A 39 22.732 -0.721 21.068 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.837 -0.468 22.553 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.812 0.011 22.131 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.577 1.239 22.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.593 1.028 24.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.125 0.192 24.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 24.573 -0.669 24.358 1.00 0.00 H new ATOM 631 N ILE A 40 21.146 -6.091 21.122 1.00 0.00 N ATOM 632 CA ILE A 40 20.070 -6.944 20.638 1.00 0.00 C ATOM 633 C ILE A 40 20.434 -8.414 20.815 1.00 0.00 C ATOM 634 O ILE A 40 19.606 -9.224 21.233 1.00 0.00 O ATOM 635 CB ILE A 40 19.755 -6.659 19.150 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.429 -5.174 18.953 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.598 -7.528 18.670 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.209 -4.787 17.507 1.00 0.00 C ATOM 0 H ILE A 40 21.965 -6.061 20.514 1.00 0.00 H new ATOM 0 HA ILE A 40 19.181 -6.721 21.227 1.00 0.00 H new ATOM 0 HB ILE A 40 20.635 -6.905 18.556 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.535 -4.928 19.526 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.243 -4.575 19.361 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.392 -7.313 17.622 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.863 -8.580 18.779 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.711 -7.314 19.266 1.00 0.00 H new ATOM 0 HD11 ILE A 40 18.983 -3.722 17.446 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.110 -5.000 16.932 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.375 -5.359 17.100 1.00 0.00 H new ATOM 650 N GLY A 41 21.684 -8.742 20.522 1.00 0.00 N ATOM 651 CA GLY A 41 22.131 -10.121 20.575 1.00 0.00 C ATOM 652 C GLY A 41 22.387 -10.676 19.190 1.00 0.00 C ATOM 653 O GLY A 41 22.419 -11.889 18.986 1.00 0.00 O ATOM 0 H GLY A 41 22.403 -8.073 20.246 1.00 0.00 H new ATOM 0 HA2 GLY A 41 23.043 -10.186 21.168 1.00 0.00 H new ATOM 0 HA3 GLY A 41 21.379 -10.729 21.078 1.00 0.00 H new ATOM 657 N CYS A 42 22.572 -9.777 18.235 1.00 0.00 N ATOM 658 CA CYS A 42 22.768 -10.158 16.848 1.00 0.00 C ATOM 659 C CYS A 42 24.224 -9.990 16.437 1.00 0.00 C ATOM 660 O CYS A 42 24.920 -9.106 16.937 1.00 0.00 O ATOM 661 CB CYS A 42 21.870 -9.308 15.949 1.00 0.00 C ATOM 662 SG CYS A 42 22.003 -7.529 16.255 1.00 0.00 S ATOM 0 H CYS A 42 22.590 -8.771 18.400 1.00 0.00 H new ATOM 0 HA CYS A 42 22.503 -11.210 16.738 1.00 0.00 H new ATOM 0 HB2 CYS A 42 22.121 -9.508 14.907 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.834 -9.615 16.092 1.00 0.00 H new ATOM 0 HG CYS A 42 20.951 -6.928 15.783 1.00 0.00 H new ATOM 668 N THR A 43 24.678 -10.846 15.535 1.00 0.00 N ATOM 669 CA THR A 43 26.034 -10.775 15.018 1.00 0.00 C ATOM 670 C THR A 43 26.193 -9.538 14.128 1.00 0.00 C ATOM 671 O THR A 43 25.286 -9.206 13.365 1.00 0.00 O ATOM 672 CB THR A 43 26.358 -12.057 14.222 1.00 0.00 C ATOM 673 OG1 THR A 43 26.098 -13.199 15.047 1.00 0.00 O ATOM 674 CG2 THR A 43 27.808 -12.087 13.759 1.00 0.00 C ATOM 0 H THR A 43 24.120 -11.605 15.143 1.00 0.00 H new ATOM 0 HA THR A 43 26.731 -10.694 15.852 1.00 0.00 H new ATOM 0 HB THR A 43 25.726 -12.073 13.334 1.00 0.00 H new ATOM 0 HG1 THR A 43 26.300 -14.017 14.547 1.00 0.00 H new ATOM 0 HG21 THR A 43 27.993 -13.006 13.203 1.00 0.00 H new ATOM 0 HG22 THR A 43 28.003 -11.228 13.116 1.00 0.00 H new ATOM 0 HG23 THR A 43 28.468 -12.048 14.626 1.00 0.00 H new ATOM 682 N PRO A 44 27.331 -8.822 14.239 1.00 0.00 N ATOM 683 CA PRO A 44 27.607 -7.628 13.429 1.00 0.00 C ATOM 684 C PRO A 44 27.362 -7.844 11.935 1.00 0.00 C ATOM 685 O PRO A 44 26.819 -6.974 11.257 1.00 0.00 O ATOM 686 CB PRO A 44 29.086 -7.361 13.692 1.00 0.00 C ATOM 687 CG PRO A 44 29.324 -7.901 15.057 1.00 0.00 C ATOM 688 CD PRO A 44 28.428 -9.103 15.187 1.00 0.00 C ATOM 0 HA PRO A 44 26.948 -6.802 13.697 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.716 -7.856 12.954 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.312 -6.296 13.641 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.370 -8.177 15.191 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.091 -7.156 15.818 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.953 -10.024 14.932 1.00 0.00 H new ATOM 0 HD3 PRO A 44 28.058 -9.219 16.206 1.00 0.00 H new ATOM 696 N GLU A 45 27.751 -9.011 11.432 1.00 0.00 N ATOM 697 CA GLU A 45 27.573 -9.331 10.020 1.00 0.00 C ATOM 698 C GLU A 45 26.092 -9.490 9.679 1.00 0.00 C ATOM 699 O GLU A 45 25.665 -9.158 8.577 1.00 0.00 O ATOM 700 CB GLU A 45 28.345 -10.603 9.668 1.00 0.00 C ATOM 701 CG GLU A 45 29.854 -10.454 9.803 1.00 0.00 C ATOM 702 CD GLU A 45 30.455 -9.533 8.757 1.00 0.00 C ATOM 703 OE1 GLU A 45 30.239 -8.304 8.832 1.00 0.00 O ATOM 704 OE2 GLU A 45 31.150 -10.040 7.852 1.00 0.00 O ATOM 0 H GLU A 45 28.191 -9.750 11.980 1.00 0.00 H new ATOM 0 HA GLU A 45 27.967 -8.506 9.427 1.00 0.00 H new ATOM 0 HB2 GLU A 45 28.009 -11.413 10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 45 28.106 -10.892 8.644 1.00 0.00 H new ATOM 0 HG2 GLU A 45 30.088 -10.069 10.796 1.00 0.00 H new ATOM 0 HG3 GLU A 45 30.319 -11.437 9.724 1.00 0.00 H new ATOM 711 N THR A 46 25.317 -9.979 10.636 1.00 0.00 N ATOM 712 CA THR A 46 23.879 -10.127 10.463 1.00 0.00 C ATOM 713 C THR A 46 23.218 -8.750 10.427 1.00 0.00 C ATOM 714 O THR A 46 22.329 -8.488 9.611 1.00 0.00 O ATOM 715 CB THR A 46 23.283 -10.957 11.611 1.00 0.00 C ATOM 716 OG1 THR A 46 24.197 -12.006 11.966 1.00 0.00 O ATOM 717 CG2 THR A 46 21.944 -11.561 11.211 1.00 0.00 C ATOM 0 H THR A 46 25.663 -10.282 11.546 1.00 0.00 H new ATOM 0 HA THR A 46 23.692 -10.644 9.522 1.00 0.00 H new ATOM 0 HB THR A 46 23.121 -10.299 12.465 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.758 -12.628 12.583 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.545 -12.143 12.042 1.00 0.00 H new ATOM 0 HG22 THR A 46 21.246 -10.763 10.958 1.00 0.00 H new ATOM 0 HG23 THR A 46 22.081 -12.210 10.346 1.00 0.00 H new ATOM 725 N LEU A 47 23.675 -7.871 11.317 1.00 0.00 N ATOM 726 CA LEU A 47 23.223 -6.484 11.347 1.00 0.00 C ATOM 727 C LEU A 47 23.535 -5.831 9.999 1.00 0.00 C ATOM 728 O LEU A 47 22.708 -5.125 9.423 1.00 0.00 O ATOM 729 CB LEU A 47 23.941 -5.740 12.495 1.00 0.00 C ATOM 730 CG LEU A 47 23.272 -4.462 13.037 1.00 0.00 C ATOM 731 CD1 LEU A 47 23.208 -3.363 11.988 1.00 0.00 C ATOM 732 CD2 LEU A 47 21.883 -4.768 13.576 1.00 0.00 C ATOM 0 H LEU A 47 24.365 -8.099 12.033 1.00 0.00 H new ATOM 0 HA LEU A 47 22.148 -6.438 11.521 1.00 0.00 H new ATOM 0 HB2 LEU A 47 24.060 -6.436 13.325 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.942 -5.477 12.153 1.00 0.00 H new ATOM 0 HG LEU A 47 23.892 -4.096 13.855 1.00 0.00 H new ATOM 0 HD11 LEU A 47 22.729 -2.481 12.414 1.00 0.00 H new ATOM 0 HD12 LEU A 47 24.218 -3.108 11.666 1.00 0.00 H new ATOM 0 HD13 LEU A 47 22.631 -3.711 11.131 1.00 0.00 H new ATOM 0 HD21 LEU A 47 21.429 -3.852 13.953 1.00 0.00 H new ATOM 0 HD22 LEU A 47 21.265 -5.177 12.777 1.00 0.00 H new ATOM 0 HD23 LEU A 47 21.958 -5.495 14.384 1.00 0.00 H new ATOM 744 N ARG A 48 24.734 -6.110 9.502 1.00 0.00 N ATOM 745 CA ARG A 48 25.206 -5.606 8.215 1.00 0.00 C ATOM 746 C ARG A 48 24.241 -5.985 7.088 1.00 0.00 C ATOM 747 O ARG A 48 24.000 -5.198 6.170 1.00 0.00 O ATOM 748 CB ARG A 48 26.592 -6.195 7.939 1.00 0.00 C ATOM 749 CG ARG A 48 27.434 -5.410 6.953 1.00 0.00 C ATOM 750 CD ARG A 48 28.770 -6.098 6.728 1.00 0.00 C ATOM 751 NE ARG A 48 29.801 -5.174 6.269 1.00 0.00 N ATOM 752 CZ ARG A 48 31.084 -5.277 6.612 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.493 -6.274 7.395 1.00 0.00 N ATOM 754 NH2 ARG A 48 31.962 -4.379 6.182 1.00 0.00 N ATOM 0 H ARG A 48 25.414 -6.698 9.985 1.00 0.00 H new ATOM 0 HA ARG A 48 25.260 -4.518 8.254 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.135 -6.267 8.882 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.471 -7.211 7.563 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.903 -5.316 6.006 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.597 -4.400 7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.094 -6.568 7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.647 -6.894 5.994 1.00 0.00 H new ATOM 0 HE ARG A 48 29.525 -4.409 5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.823 -6.963 7.735 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.477 -6.348 7.655 1.00 0.00 H new ATOM 0 HH21 ARG A 48 31.655 -3.609 5.588 1.00 0.00 H new ATOM 0 HH22 ARG A 48 32.944 -4.459 6.445 1.00 0.00 H new ATOM 768 N VAL A 49 23.691 -7.196 7.170 1.00 0.00 N ATOM 769 CA VAL A 49 22.741 -7.686 6.174 1.00 0.00 C ATOM 770 C VAL A 49 21.463 -6.853 6.182 1.00 0.00 C ATOM 771 O VAL A 49 20.970 -6.446 5.126 1.00 0.00 O ATOM 772 CB VAL A 49 22.384 -9.172 6.412 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.348 -9.651 5.404 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.630 -10.039 6.338 1.00 0.00 C ATOM 0 H VAL A 49 23.889 -7.858 7.920 1.00 0.00 H new ATOM 0 HA VAL A 49 23.225 -7.594 5.202 1.00 0.00 H new ATOM 0 HB VAL A 49 21.956 -9.259 7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.114 -10.699 5.593 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.442 -9.053 5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.746 -9.544 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.359 -11.081 6.508 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.085 -9.939 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.341 -9.720 7.100 1.00 0.00 H new ATOM 784 N TRP A 50 20.941 -6.586 7.373 1.00 0.00 N ATOM 785 CA TRP A 50 19.716 -5.803 7.506 1.00 0.00 C ATOM 786 C TRP A 50 19.919 -4.383 6.993 1.00 0.00 C ATOM 787 O TRP A 50 19.000 -3.773 6.447 1.00 0.00 O ATOM 788 CB TRP A 50 19.243 -5.775 8.961 1.00 0.00 C ATOM 789 CG TRP A 50 18.839 -7.118 9.483 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.134 -8.079 8.816 1.00 0.00 C ATOM 791 CD2 TRP A 50 19.099 -7.644 10.789 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.955 -9.177 9.624 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.535 -8.930 10.842 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.761 -7.150 11.914 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.614 -9.732 11.979 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.835 -7.944 13.045 1.00 0.00 C ATOM 797 CH2 TRP A 50 19.264 -9.222 13.069 1.00 0.00 C ATOM 0 H TRP A 50 21.343 -6.898 8.257 1.00 0.00 H new ATOM 0 HA TRP A 50 18.947 -6.283 6.900 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.041 -5.376 9.587 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.398 -5.091 9.047 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.771 -7.990 7.803 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.470 -10.035 9.361 1.00 0.00 H new ATOM 0 HE3 TRP A 50 20.207 -6.167 11.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 18.178 -10.720 11.999 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 20.341 -7.572 13.923 1.00 0.00 H new ATOM 0 HH2 TRP A 50 19.338 -9.818 13.967 1.00 0.00 H new ATOM 808 N VAL A 51 21.128 -3.861 7.168 1.00 0.00 N ATOM 809 CA VAL A 51 21.472 -2.554 6.632 1.00 0.00 C ATOM 810 C VAL A 51 21.378 -2.570 5.109 1.00 0.00 C ATOM 811 O VAL A 51 20.785 -1.677 4.508 1.00 0.00 O ATOM 812 CB VAL A 51 22.891 -2.114 7.058 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.257 -0.769 6.434 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.995 -2.040 8.572 1.00 0.00 C ATOM 0 H VAL A 51 21.883 -4.323 7.676 1.00 0.00 H new ATOM 0 HA VAL A 51 20.760 -1.836 7.039 1.00 0.00 H new ATOM 0 HB VAL A 51 23.598 -2.861 6.696 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.260 -0.482 6.750 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.228 -0.852 5.348 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.544 -0.011 6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 51 24.001 -1.729 8.853 1.00 0.00 H new ATOM 0 HG22 VAL A 51 22.272 -1.318 8.951 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.786 -3.021 8.999 1.00 0.00 H new ATOM 824 N ARG A 52 21.937 -3.611 4.494 1.00 0.00 N ATOM 825 CA ARG A 52 21.920 -3.739 3.041 1.00 0.00 C ATOM 826 C ARG A 52 20.491 -3.808 2.520 1.00 0.00 C ATOM 827 O ARG A 52 20.162 -3.170 1.524 1.00 0.00 O ATOM 828 CB ARG A 52 22.697 -4.976 2.588 1.00 0.00 C ATOM 829 CG ARG A 52 22.780 -5.114 1.073 1.00 0.00 C ATOM 830 CD ARG A 52 23.598 -6.327 0.666 1.00 0.00 C ATOM 831 NE ARG A 52 24.964 -6.258 1.182 1.00 0.00 N ATOM 832 CZ ARG A 52 25.686 -7.323 1.533 1.00 0.00 C ATOM 833 NH1 ARG A 52 25.215 -8.549 1.326 1.00 0.00 N ATOM 834 NH2 ARG A 52 26.894 -7.156 2.057 1.00 0.00 N ATOM 0 H ARG A 52 22.406 -4.376 4.980 1.00 0.00 H new ATOM 0 HA ARG A 52 22.404 -2.854 2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.706 -4.933 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.223 -5.866 3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 52 21.775 -5.197 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.226 -4.215 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 52 23.115 -7.232 1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 52 23.623 -6.400 -0.421 1.00 0.00 H new ATOM 0 HE ARG A 52 25.392 -5.337 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 52 24.298 -8.678 0.897 1.00 0.00 H new ATOM 0 HH12 ARG A 52 25.770 -9.361 1.596 1.00 0.00 H new ATOM 0 HH21 ARG A 52 27.267 -6.216 2.190 1.00 0.00 H new ATOM 0 HH22 ARG A 52 27.450 -7.968 2.327 1.00 0.00 H new ATOM 848 N GLN A 53 19.645 -4.576 3.201 1.00 0.00 N ATOM 849 CA GLN A 53 18.246 -4.701 2.806 1.00 0.00 C ATOM 850 C GLN A 53 17.561 -3.338 2.859 1.00 0.00 C ATOM 851 O GLN A 53 16.739 -3.013 2.004 1.00 0.00 O ATOM 852 CB GLN A 53 17.513 -5.693 3.709 1.00 0.00 C ATOM 853 CG GLN A 53 16.061 -5.922 3.306 1.00 0.00 C ATOM 854 CD GLN A 53 15.339 -6.909 4.206 1.00 0.00 C ATOM 855 OE1 GLN A 53 15.650 -7.035 5.391 1.00 0.00 O ATOM 856 NE2 GLN A 53 14.368 -7.619 3.649 1.00 0.00 N ATOM 0 H GLN A 53 19.903 -5.119 4.025 1.00 0.00 H new ATOM 0 HA GLN A 53 18.211 -5.077 1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.041 -6.646 3.693 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.544 -5.329 4.736 1.00 0.00 H new ATOM 0 HG2 GLN A 53 15.531 -4.970 3.324 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.029 -6.286 2.279 1.00 0.00 H new ATOM 0 HE21 GLN A 53 14.140 -7.486 2.664 1.00 0.00 H new ATOM 0 HE22 GLN A 53 13.849 -8.298 4.206 1.00 0.00 H new ATOM 865 N HIS A 54 17.927 -2.546 3.862 1.00 0.00 N ATOM 866 CA HIS A 54 17.372 -1.209 4.039 1.00 0.00 C ATOM 867 C HIS A 54 17.814 -0.279 2.911 1.00 0.00 C ATOM 868 O HIS A 54 16.998 0.419 2.314 1.00 0.00 O ATOM 869 CB HIS A 54 17.807 -0.639 5.393 1.00 0.00 C ATOM 870 CG HIS A 54 17.248 0.722 5.699 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.924 1.892 5.428 1.00 0.00 N ATOM 872 CD2 HIS A 54 16.081 1.091 6.277 1.00 0.00 C ATOM 873 CE1 HIS A 54 17.198 2.919 5.826 1.00 0.00 C ATOM 874 NE2 HIS A 54 16.076 2.459 6.345 1.00 0.00 N ATOM 0 H HIS A 54 18.612 -2.811 4.570 1.00 0.00 H new ATOM 0 HA HIS A 54 16.285 -1.282 4.012 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.502 -1.329 6.180 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.895 -0.586 5.419 1.00 0.00 H new ATOM 0 HD1 HIS A 54 18.842 1.954 4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 54 15.299 0.430 6.621 1.00 0.00 H new ATOM 0 HE1 HIS A 54 17.475 3.959 5.741 1.00 0.00 H new ATOM 883 N GLU A 55 19.108 -0.283 2.624 1.00 0.00 N ATOM 884 CA GLU A 55 19.668 0.591 1.600 1.00 0.00 C ATOM 885 C GLU A 55 19.189 0.168 0.211 1.00 0.00 C ATOM 886 O GLU A 55 18.795 1.002 -0.603 1.00 0.00 O ATOM 887 CB GLU A 55 21.201 0.571 1.654 1.00 0.00 C ATOM 888 CG GLU A 55 21.782 0.839 3.040 1.00 0.00 C ATOM 889 CD GLU A 55 21.352 2.168 3.635 1.00 0.00 C ATOM 890 OE1 GLU A 55 20.248 2.234 4.217 1.00 0.00 O ATOM 891 OE2 GLU A 55 22.129 3.143 3.548 1.00 0.00 O ATOM 0 H GLU A 55 19.792 -0.882 3.086 1.00 0.00 H new ATOM 0 HA GLU A 55 19.323 1.606 1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.553 -0.400 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.588 1.317 0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.481 0.036 3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.870 0.813 2.980 1.00 0.00 H new