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 13 GLN :FLIP amide:sc= 0.304 F(o=-0.037,f=0.63) USER MOD Set 1.2: A 54 HIS : no HD1:sc= 0.33 K(o=0.63,f=-0.039) USER MOD Set 2.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot 81:sc= 0.611 USER MOD Single : A 18 MET CE :methyl 138:sc= -0.453 (180deg=-2.65!) USER MOD Single : A 22 SER OG : rot 75:sc= 1.14 USER MOD Single : A 23 GLN : amide:sc= -1.08 X(o=-1.1,f=-0.7) USER MOD Single : A 28 SER OG : rot -85:sc= 0.835 USER MOD Single : A 29 GLN : amide:sc= -1.97! X(o=-2!,f=-1.6) USER MOD Single : A 32 THR OG1 : rot -49:sc= 0.455 USER MOD Single : A 34 CYS SG : rot 70:sc= 1.25 USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= -0.0112 (180deg=-0.176) USER MOD Single : A 42 CYS SG : rot 175:sc= -0.504 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -178:sc= -2.17! USER MOD Single : A 53 GLN : amide:sc= -0.408 X(o=-0.41,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.443 -4.255 12.923 1.00 0.00 N ATOM 154 CA GLU A 10 9.664 -3.185 13.890 1.00 0.00 C ATOM 155 C GLU A 10 11.049 -3.294 14.524 1.00 0.00 C ATOM 156 O GLU A 10 11.728 -2.291 14.723 1.00 0.00 O ATOM 157 CB GLU A 10 8.595 -3.226 14.982 1.00 0.00 C ATOM 158 CG GLU A 10 7.184 -3.020 14.462 1.00 0.00 C ATOM 159 CD GLU A 10 7.008 -1.686 13.770 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.898 -0.659 14.473 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.972 -1.658 12.524 1.00 0.00 O ATOM 0 HA GLU A 10 9.600 -2.236 13.357 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.648 -4.187 15.494 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.815 -2.458 15.723 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.937 -3.822 13.766 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.481 -3.090 15.292 1.00 0.00 H new ATOM 168 N VAL A 11 11.465 -4.518 14.821 1.00 0.00 N ATOM 169 CA VAL A 11 12.751 -4.755 15.463 1.00 0.00 C ATOM 170 C VAL A 11 13.892 -4.433 14.507 1.00 0.00 C ATOM 171 O VAL A 11 14.840 -3.735 14.869 1.00 0.00 O ATOM 172 CB VAL A 11 12.884 -6.213 15.949 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.227 -6.439 16.633 1.00 0.00 C ATOM 174 CG2 VAL A 11 11.738 -6.569 16.885 1.00 0.00 C ATOM 0 H VAL A 11 10.929 -5.364 14.627 1.00 0.00 H new ATOM 0 HA VAL A 11 12.806 -4.097 16.331 1.00 0.00 H new ATOM 0 HB VAL A 11 12.835 -6.867 15.079 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.296 -7.474 16.966 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.033 -6.230 15.930 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.314 -5.775 17.493 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.848 -7.601 17.218 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.754 -5.905 17.749 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.790 -6.456 16.359 1.00 0.00 H new ATOM 184 N ARG A 12 13.786 -4.926 13.280 1.00 0.00 N ATOM 185 CA ARG A 12 14.817 -4.693 12.275 1.00 0.00 C ATOM 186 C ARG A 12 14.914 -3.209 11.929 1.00 0.00 C ATOM 187 O ARG A 12 16.012 -2.656 11.829 1.00 0.00 O ATOM 188 CB ARG A 12 14.537 -5.515 11.016 1.00 0.00 C ATOM 189 CG ARG A 12 15.575 -5.320 9.921 1.00 0.00 C ATOM 190 CD ARG A 12 15.401 -6.321 8.790 1.00 0.00 C ATOM 191 NE ARG A 12 14.119 -6.171 8.109 1.00 0.00 N ATOM 192 CZ ARG A 12 13.402 -7.188 7.637 1.00 0.00 C ATOM 193 NH1 ARG A 12 13.805 -8.434 7.848 1.00 0.00 N ATOM 194 NH2 ARG A 12 12.278 -6.959 6.967 1.00 0.00 N ATOM 0 H ARG A 12 12.999 -5.488 12.956 1.00 0.00 H new ATOM 0 HA ARG A 12 15.773 -5.011 12.692 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.496 -6.571 11.283 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.555 -5.246 10.627 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.499 -4.308 9.525 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.574 -5.422 10.345 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.209 -6.196 8.070 1.00 0.00 H new ATOM 0 HD3 ARG A 12 15.482 -7.333 9.188 1.00 0.00 H new ATOM 0 HE ARG A 12 13.750 -5.228 7.987 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.663 -8.611 8.371 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.257 -9.215 7.487 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.962 -6.001 6.813 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.731 -7.741 6.607 1.00 0.00 H new ATOM 208 N GLN A 13 13.763 -2.572 11.761 1.00 0.00 N ATOM 209 CA GLN A 13 13.713 -1.147 11.464 1.00 0.00 C ATOM 210 C GLN A 13 14.317 -0.347 12.612 1.00 0.00 C ATOM 211 O GLN A 13 15.101 0.577 12.393 1.00 0.00 O ATOM 212 CB GLN A 13 12.268 -0.710 11.223 1.00 0.00 C ATOM 213 CG GLN A 13 12.128 0.741 10.795 1.00 0.00 C ATOM 214 CD GLN A 13 12.724 1.013 9.428 1.00 0.00 C ATOM 215 OE1 GLN A 13 11.919 0.847 8.393 1.00 0.00 O flip ATOM 216 NE2 GLN A 13 13.898 1.360 9.300 1.00 0.00 N flip ATOM 0 H GLN A 13 12.849 -3.021 11.826 1.00 0.00 H new ATOM 0 HA GLN A 13 14.294 -0.958 10.561 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.828 -1.349 10.457 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.694 -0.866 12.136 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.072 1.012 10.786 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.614 1.380 11.532 1.00 0.00 H new ATOM 0 HE21 GLN A 13 14.488 1.477 10.124 1.00 0.00 H new ATOM 0 HE22 GLN A 13 14.281 1.530 8.370 1.00 0.00 H new ATOM 225 N ARG A 14 13.955 -0.722 13.835 1.00 0.00 N ATOM 226 CA ARG A 14 14.462 -0.061 15.033 1.00 0.00 C ATOM 227 C ARG A 14 15.981 -0.179 15.111 1.00 0.00 C ATOM 228 O ARG A 14 16.674 0.779 15.456 1.00 0.00 O ATOM 229 CB ARG A 14 13.827 -0.680 16.276 1.00 0.00 C ATOM 230 CG ARG A 14 14.082 0.090 17.559 1.00 0.00 C ATOM 231 CD ARG A 14 13.467 -0.621 18.752 1.00 0.00 C ATOM 232 NE ARG A 14 13.573 0.158 19.982 1.00 0.00 N ATOM 233 CZ ARG A 14 14.174 -0.276 21.088 1.00 0.00 C ATOM 234 NH1 ARG A 14 14.771 -1.459 21.104 1.00 0.00 N ATOM 235 NH2 ARG A 14 14.187 0.484 22.175 1.00 0.00 N ATOM 0 H ARG A 14 13.307 -1.487 14.023 1.00 0.00 H new ATOM 0 HA ARG A 14 14.200 0.996 14.983 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.751 -0.756 16.120 1.00 0.00 H new ATOM 0 HB3 ARG A 14 14.205 -1.696 16.395 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.155 0.203 17.712 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.665 1.093 17.474 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.417 -0.828 18.546 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.960 -1.583 18.891 1.00 0.00 H new ATOM 0 HE ARG A 14 13.162 1.091 19.995 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.771 -2.041 20.267 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.230 -1.787 21.954 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.737 1.399 22.163 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.647 0.153 23.023 1.00 0.00 H new ATOM 249 N ALA A 15 16.485 -1.362 14.779 1.00 0.00 N ATOM 250 CA ALA A 15 17.916 -1.616 14.787 1.00 0.00 C ATOM 251 C ALA A 15 18.639 -0.681 13.827 1.00 0.00 C ATOM 252 O ALA A 15 19.527 0.071 14.229 1.00 0.00 O ATOM 253 CB ALA A 15 18.196 -3.067 14.427 1.00 0.00 C ATOM 0 H ALA A 15 15.918 -2.163 14.500 1.00 0.00 H new ATOM 0 HA ALA A 15 18.291 -1.426 15.793 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.272 -3.243 14.437 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.714 -3.722 15.153 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.803 -3.277 13.432 1.00 0.00 H new ATOM 259 N VAL A 16 18.228 -0.717 12.564 1.00 0.00 N ATOM 260 CA VAL A 16 18.834 0.113 11.525 1.00 0.00 C ATOM 261 C VAL A 16 18.712 1.592 11.880 1.00 0.00 C ATOM 262 O VAL A 16 19.669 2.359 11.736 1.00 0.00 O ATOM 263 CB VAL A 16 18.177 -0.140 10.147 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.815 0.730 9.070 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.276 -1.611 9.769 1.00 0.00 C ATOM 0 H VAL A 16 17.472 -1.316 12.232 1.00 0.00 H new ATOM 0 HA VAL A 16 19.888 -0.160 11.464 1.00 0.00 H new ATOM 0 HB VAL A 16 17.123 0.129 10.222 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.335 0.533 8.111 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.689 1.781 9.329 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.878 0.499 8.998 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.809 -1.769 8.797 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.325 -1.904 9.719 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.766 -2.215 10.520 1.00 0.00 H new ATOM 275 N ARG A 17 17.538 1.980 12.362 1.00 0.00 N ATOM 276 CA ARG A 17 17.282 3.361 12.743 1.00 0.00 C ATOM 277 C ARG A 17 18.259 3.815 13.827 1.00 0.00 C ATOM 278 O ARG A 17 18.896 4.864 13.700 1.00 0.00 O ATOM 279 CB ARG A 17 15.843 3.513 13.240 1.00 0.00 C ATOM 280 CG ARG A 17 15.435 4.950 13.525 1.00 0.00 C ATOM 281 CD ARG A 17 14.002 5.040 14.031 1.00 0.00 C ATOM 282 NE ARG A 17 13.040 4.426 13.108 1.00 0.00 N ATOM 283 CZ ARG A 17 12.580 5.017 12.002 1.00 0.00 C ATOM 284 NH1 ARG A 17 13.041 6.208 11.640 1.00 0.00 N ATOM 285 NH2 ARG A 17 11.667 4.413 11.251 1.00 0.00 N ATOM 0 H ARG A 17 16.745 1.353 12.498 1.00 0.00 H new ATOM 0 HA ARG A 17 17.425 3.990 11.864 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.166 3.095 12.495 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.719 2.924 14.149 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.110 5.380 14.265 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.538 5.544 12.617 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.932 4.550 15.002 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.738 6.087 14.182 1.00 0.00 H new ATOM 0 HE ARG A 17 12.701 3.489 13.325 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.749 6.675 12.207 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.687 6.656 10.795 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.314 3.494 11.518 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.318 4.868 10.407 1.00 0.00 H new ATOM 299 N MET A 18 18.383 3.007 14.881 1.00 0.00 N ATOM 300 CA MET A 18 19.244 3.338 16.013 1.00 0.00 C ATOM 301 C MET A 18 20.714 3.354 15.599 1.00 0.00 C ATOM 302 O MET A 18 21.510 4.122 16.145 1.00 0.00 O ATOM 303 CB MET A 18 19.019 2.350 17.164 1.00 0.00 C ATOM 304 CG MET A 18 19.813 2.676 18.421 1.00 0.00 C ATOM 305 SD MET A 18 19.306 1.691 19.847 1.00 0.00 S ATOM 306 CE MET A 18 19.503 0.029 19.209 1.00 0.00 C ATOM 0 H MET A 18 17.895 2.116 14.972 1.00 0.00 H new ATOM 0 HA MET A 18 18.981 4.338 16.357 1.00 0.00 H new ATOM 0 HB2 MET A 18 17.958 2.331 17.411 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.286 1.348 16.827 1.00 0.00 H new ATOM 0 HG2 MET A 18 20.873 2.509 18.229 1.00 0.00 H new ATOM 0 HG3 MET A 18 19.694 3.734 18.656 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.958 -0.602 19.972 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.527 -0.375 18.938 1.00 0.00 H new ATOM 0 HE3 MET A 18 20.144 0.051 18.328 1.00 0.00 H new ATOM 316 N VAL A 19 21.074 2.514 14.629 1.00 0.00 N ATOM 317 CA VAL A 19 22.430 2.518 14.086 1.00 0.00 C ATOM 318 C VAL A 19 22.739 3.866 13.446 1.00 0.00 C ATOM 319 O VAL A 19 23.786 4.460 13.704 1.00 0.00 O ATOM 320 CB VAL A 19 22.643 1.393 13.046 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.996 1.533 12.361 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.532 0.029 13.707 1.00 0.00 C ATOM 0 H VAL A 19 20.450 1.827 14.206 1.00 0.00 H new ATOM 0 HA VAL A 19 23.110 2.339 14.919 1.00 0.00 H new ATOM 0 HB VAL A 19 21.863 1.483 12.290 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.121 0.730 11.635 1.00 0.00 H new ATOM 0 HG12 VAL A 19 24.048 2.495 11.851 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.789 1.475 13.106 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.685 -0.751 12.961 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.290 -0.061 14.485 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.542 -0.081 14.150 1.00 0.00 H new ATOM 332 N LEU A 20 21.810 4.357 12.633 1.00 0.00 N ATOM 333 CA LEU A 20 21.968 5.653 11.983 1.00 0.00 C ATOM 334 C LEU A 20 22.019 6.766 13.028 1.00 0.00 C ATOM 335 O LEU A 20 22.858 7.668 12.955 1.00 0.00 O ATOM 336 CB LEU A 20 20.819 5.899 11.001 1.00 0.00 C ATOM 337 CG LEU A 20 20.636 4.826 9.922 1.00 0.00 C ATOM 338 CD1 LEU A 20 19.457 5.174 9.026 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.904 4.669 9.096 1.00 0.00 C ATOM 0 H LEU A 20 20.939 3.877 12.408 1.00 0.00 H new ATOM 0 HA LEU A 20 22.906 5.652 11.428 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.891 5.983 11.567 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.981 6.859 10.511 1.00 0.00 H new ATOM 0 HG LEU A 20 20.431 3.875 10.415 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.339 4.403 8.264 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.549 5.233 9.626 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.637 6.135 8.545 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.751 3.902 8.337 1.00 0.00 H new ATOM 0 HD22 LEU A 20 22.143 5.616 8.612 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.728 4.376 9.747 1.00 0.00 H new ATOM 351 N GLU A 21 21.130 6.669 14.015 1.00 0.00 N ATOM 352 CA GLU A 21 21.077 7.625 15.116 1.00 0.00 C ATOM 353 C GLU A 21 22.418 7.714 15.832 1.00 0.00 C ATOM 354 O GLU A 21 22.891 8.802 16.159 1.00 0.00 O ATOM 355 CB GLU A 21 19.989 7.220 16.115 1.00 0.00 C ATOM 356 CG GLU A 21 18.581 7.283 15.550 1.00 0.00 C ATOM 357 CD GLU A 21 18.131 8.699 15.264 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.580 9.340 16.182 1.00 0.00 O ATOM 359 OE2 GLU A 21 18.325 9.176 14.125 1.00 0.00 O ATOM 0 H GLU A 21 20.430 5.929 14.073 1.00 0.00 H new ATOM 0 HA GLU A 21 20.842 8.604 14.698 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.186 6.205 16.461 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.050 7.871 16.987 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.536 6.699 14.631 1.00 0.00 H new ATOM 0 HG3 GLU A 21 17.890 6.822 16.255 1.00 0.00 H new ATOM 366 N SER A 22 23.035 6.565 16.060 1.00 0.00 N ATOM 367 CA SER A 22 24.302 6.511 16.768 1.00 0.00 C ATOM 368 C SER A 22 25.461 6.906 15.848 1.00 0.00 C ATOM 369 O SER A 22 26.442 7.501 16.297 1.00 0.00 O ATOM 370 CB SER A 22 24.509 5.113 17.346 1.00 0.00 C ATOM 371 OG SER A 22 23.378 4.707 18.109 1.00 0.00 O ATOM 0 H SER A 22 22.677 5.657 15.764 1.00 0.00 H new ATOM 0 HA SER A 22 24.279 7.228 17.588 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.681 4.403 16.538 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.399 5.103 17.974 1.00 0.00 H new ATOM 0 HG SER A 22 22.642 4.474 17.505 1.00 0.00 H new ATOM 377 N GLN A 23 25.328 6.607 14.555 1.00 0.00 N ATOM 378 CA GLN A 23 26.340 6.993 13.574 1.00 0.00 C ATOM 379 C GLN A 23 26.431 8.515 13.497 1.00 0.00 C ATOM 380 O GLN A 23 27.433 9.067 13.055 1.00 0.00 O ATOM 381 CB GLN A 23 26.018 6.411 12.190 1.00 0.00 C ATOM 382 CG GLN A 23 27.141 6.602 11.181 1.00 0.00 C ATOM 383 CD GLN A 23 26.806 6.073 9.799 1.00 0.00 C ATOM 384 OE1 GLN A 23 27.688 5.619 9.074 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.542 6.150 9.414 1.00 0.00 N ATOM 0 H GLN A 23 24.533 6.101 14.165 1.00 0.00 H new ATOM 0 HA GLN A 23 27.301 6.590 13.894 1.00 0.00 H new ATOM 0 HB2 GLN A 23 25.807 5.346 12.291 1.00 0.00 H new ATOM 0 HB3 GLN A 23 25.112 6.881 11.808 1.00 0.00 H new ATOM 0 HG2 GLN A 23 27.377 7.664 11.108 1.00 0.00 H new ATOM 0 HG3 GLN A 23 28.037 6.100 11.547 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.839 6.534 10.046 1.00 0.00 H new ATOM 0 HE22 GLN A 23 25.271 5.826 8.486 1.00 0.00 H new ATOM 394 N GLY A 24 25.370 9.181 13.949 1.00 0.00 N ATOM 395 CA GLY A 24 25.369 10.632 14.031 1.00 0.00 C ATOM 396 C GLY A 24 26.429 11.186 14.977 1.00 0.00 C ATOM 397 O GLY A 24 26.634 12.397 15.039 1.00 0.00 O ATOM 0 H GLY A 24 24.506 8.738 14.262 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.530 11.045 13.035 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.386 10.969 14.361 1.00 0.00 H new ATOM 401 N GLU A 25 27.084 10.312 15.733 1.00 0.00 N ATOM 402 CA GLU A 25 28.199 10.725 16.575 1.00 0.00 C ATOM 403 C GLU A 25 29.453 9.911 16.246 1.00 0.00 C ATOM 404 O GLU A 25 30.580 10.403 16.376 1.00 0.00 O ATOM 405 CB GLU A 25 27.854 10.583 18.059 1.00 0.00 C ATOM 406 CG GLU A 25 28.957 11.089 18.977 1.00 0.00 C ATOM 407 CD GLU A 25 28.630 10.928 20.445 1.00 0.00 C ATOM 408 OE1 GLU A 25 28.963 9.873 21.020 1.00 0.00 O ATOM 409 OE2 GLU A 25 28.055 11.865 21.038 1.00 0.00 O ATOM 0 H GLU A 25 26.863 9.317 15.780 1.00 0.00 H new ATOM 0 HA GLU A 25 28.398 11.777 16.370 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.936 11.132 18.267 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.656 9.534 18.282 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.880 10.553 18.756 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.142 12.142 18.766 1.00 0.00 H new ATOM 416 N TYR A 26 29.259 8.666 15.820 1.00 0.00 N ATOM 417 CA TYR A 26 30.377 7.801 15.447 1.00 0.00 C ATOM 418 C TYR A 26 30.981 8.234 14.115 1.00 0.00 C ATOM 419 O TYR A 26 30.320 8.873 13.299 1.00 0.00 O ATOM 420 CB TYR A 26 29.931 6.340 15.351 1.00 0.00 C ATOM 421 CG TYR A 26 29.749 5.659 16.689 1.00 0.00 C ATOM 422 CD1 TYR A 26 30.818 5.037 17.319 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.513 5.626 17.314 1.00 0.00 C ATOM 424 CE1 TYR A 26 30.656 4.403 18.535 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.343 4.996 18.531 1.00 0.00 C ATOM 426 CZ TYR A 26 29.416 4.386 19.136 1.00 0.00 C ATOM 427 OH TYR A 26 29.250 3.756 20.347 1.00 0.00 O ATOM 0 H TYR A 26 28.340 8.233 15.724 1.00 0.00 H new ATOM 0 HA TYR A 26 31.133 7.891 16.227 1.00 0.00 H new ATOM 0 HB2 TYR A 26 28.991 6.294 14.802 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.667 5.784 14.770 1.00 0.00 H new ATOM 0 HD1 TYR A 26 31.791 5.049 16.851 1.00 0.00 H new ATOM 0 HD2 TYR A 26 27.667 6.102 16.841 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.497 3.923 19.013 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.373 4.983 19.005 1.00 0.00 H new ATOM 0 HH TYR A 26 28.316 3.837 20.633 1.00 0.00 H new ATOM 437 N ASP A 27 32.240 7.879 13.904 1.00 0.00 N ATOM 438 CA ASP A 27 32.935 8.210 12.665 1.00 0.00 C ATOM 439 C ASP A 27 32.645 7.168 11.592 1.00 0.00 C ATOM 440 O ASP A 27 32.702 7.452 10.395 1.00 0.00 O ATOM 441 CB ASP A 27 34.447 8.294 12.901 1.00 0.00 C ATOM 442 CG ASP A 27 35.046 6.967 13.331 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.436 6.169 12.453 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.124 6.712 14.548 1.00 0.00 O ATOM 0 H ASP A 27 32.804 7.360 14.577 1.00 0.00 H new ATOM 0 HA ASP A 27 32.573 9.180 12.326 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.936 8.629 11.986 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.651 9.045 13.665 1.00 0.00 H new ATOM 449 N SER A 28 32.328 5.962 12.026 1.00 0.00 N ATOM 450 CA SER A 28 32.101 4.864 11.109 1.00 0.00 C ATOM 451 C SER A 28 30.909 4.022 11.547 1.00 0.00 C ATOM 452 O SER A 28 30.665 3.839 12.741 1.00 0.00 O ATOM 453 CB SER A 28 33.363 4.004 11.016 1.00 0.00 C ATOM 454 OG SER A 28 33.915 3.774 12.301 1.00 0.00 O ATOM 0 H SER A 28 32.222 5.719 13.011 1.00 0.00 H new ATOM 0 HA SER A 28 31.873 5.272 10.124 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.125 3.052 10.543 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.099 4.499 10.383 1.00 0.00 H new ATOM 0 HG SER A 28 34.498 4.523 12.545 1.00 0.00 H new ATOM 460 N GLN A 29 30.161 3.534 10.565 1.00 0.00 N ATOM 461 CA GLN A 29 29.014 2.668 10.809 1.00 0.00 C ATOM 462 C GLN A 29 29.440 1.399 11.537 1.00 0.00 C ATOM 463 O GLN A 29 28.724 0.896 12.403 1.00 0.00 O ATOM 464 CB GLN A 29 28.355 2.300 9.479 1.00 0.00 C ATOM 465 CG GLN A 29 27.100 1.460 9.625 1.00 0.00 C ATOM 466 CD GLN A 29 26.623 0.909 8.300 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.420 0.633 7.406 1.00 0.00 O ATOM 468 NE2 GLN A 29 25.318 0.745 8.164 1.00 0.00 N ATOM 0 H GLN A 29 30.332 3.727 9.578 1.00 0.00 H new ATOM 0 HA GLN A 29 28.302 3.205 11.436 1.00 0.00 H new ATOM 0 HB2 GLN A 29 28.107 3.216 8.942 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.075 1.757 8.867 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.295 0.635 10.310 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.310 2.065 10.070 1.00 0.00 H new ATOM 0 HE21 GLN A 29 24.691 0.987 8.931 1.00 0.00 H new ATOM 0 HE22 GLN A 29 24.938 0.377 7.292 1.00 0.00 H new ATOM 477 N TRP A 30 30.621 0.901 11.188 1.00 0.00 N ATOM 478 CA TRP A 30 31.138 -0.340 11.747 1.00 0.00 C ATOM 479 C TRP A 30 31.337 -0.223 13.253 1.00 0.00 C ATOM 480 O TRP A 30 31.035 -1.157 13.997 1.00 0.00 O ATOM 481 CB TRP A 30 32.452 -0.712 11.063 1.00 0.00 C ATOM 482 CG TRP A 30 32.300 -0.951 9.589 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.026 -2.140 8.981 1.00 0.00 C ATOM 484 CD2 TRP A 30 32.405 0.023 8.540 1.00 0.00 C ATOM 485 NE1 TRP A 30 31.955 -1.968 7.619 1.00 0.00 N ATOM 486 CE2 TRP A 30 32.182 -0.649 7.322 1.00 0.00 C ATOM 487 CE3 TRP A 30 32.666 1.393 8.511 1.00 0.00 C ATOM 488 CZ2 TRP A 30 32.218 0.004 6.092 1.00 0.00 C ATOM 489 CZ3 TRP A 30 32.695 2.042 7.290 1.00 0.00 C ATOM 490 CH2 TRP A 30 32.470 1.348 6.095 1.00 0.00 C ATOM 0 H TRP A 30 31.244 1.345 10.513 1.00 0.00 H new ATOM 0 HA TRP A 30 30.407 -1.128 11.567 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.177 0.086 11.223 1.00 0.00 H new ATOM 0 HB3 TRP A 30 32.857 -1.609 11.531 1.00 0.00 H new ATOM 0 HD1 TRP A 30 31.885 -3.080 9.494 1.00 0.00 H new ATOM 0 HE1 TRP A 30 31.764 -2.704 6.939 1.00 0.00 H new ATOM 0 HE3 TRP A 30 32.842 1.938 9.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 32.053 -0.532 5.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 32.895 3.103 7.258 1.00 0.00 H new ATOM 0 HH2 TRP A 30 32.496 1.884 5.158 1.00 0.00 H new ATOM 501 N ALA A 31 31.827 0.931 13.699 1.00 0.00 N ATOM 502 CA ALA A 31 31.996 1.186 15.122 1.00 0.00 C ATOM 503 C ALA A 31 30.643 1.167 15.829 1.00 0.00 C ATOM 504 O ALA A 31 30.517 0.663 16.948 1.00 0.00 O ATOM 505 CB ALA A 31 32.701 2.514 15.351 1.00 0.00 C ATOM 0 H ALA A 31 32.113 1.701 13.095 1.00 0.00 H new ATOM 0 HA ALA A 31 32.618 0.395 15.542 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.817 2.685 16.421 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.683 2.491 14.879 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.109 3.320 14.917 1.00 0.00 H new ATOM 511 N THR A 32 29.635 1.708 15.157 1.00 0.00 N ATOM 512 CA THR A 32 28.276 1.699 15.670 1.00 0.00 C ATOM 513 C THR A 32 27.751 0.267 15.786 1.00 0.00 C ATOM 514 O THR A 32 27.218 -0.132 16.822 1.00 0.00 O ATOM 515 CB THR A 32 27.345 2.509 14.750 1.00 0.00 C ATOM 516 OG1 THR A 32 27.911 3.801 14.499 1.00 0.00 O ATOM 517 CG2 THR A 32 25.971 2.665 15.376 1.00 0.00 C ATOM 0 H THR A 32 29.737 2.161 14.249 1.00 0.00 H new ATOM 0 HA THR A 32 28.290 2.156 16.660 1.00 0.00 H new ATOM 0 HB THR A 32 27.238 1.970 13.809 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.187 4.207 15.347 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.330 3.241 14.708 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.532 1.681 15.541 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.062 3.186 16.329 1.00 0.00 H new ATOM 525 N ILE A 33 27.929 -0.504 14.717 1.00 0.00 N ATOM 526 CA ILE A 33 27.456 -1.886 14.664 1.00 0.00 C ATOM 527 C ILE A 33 28.039 -2.719 15.804 1.00 0.00 C ATOM 528 O ILE A 33 27.320 -3.472 16.460 1.00 0.00 O ATOM 529 CB ILE A 33 27.804 -2.551 13.307 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.087 -1.830 12.160 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.434 -4.028 13.318 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.435 -2.366 10.785 1.00 0.00 C ATOM 0 H ILE A 33 28.401 -0.193 13.868 1.00 0.00 H new ATOM 0 HA ILE A 33 26.372 -1.853 14.772 1.00 0.00 H new ATOM 0 HB ILE A 33 28.880 -2.470 13.153 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.010 -1.911 12.309 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.335 -0.769 12.199 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.687 -4.474 12.356 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.986 -4.535 14.109 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.364 -4.134 13.497 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.888 -1.805 10.027 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.506 -2.259 10.613 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.161 -3.419 10.725 1.00 0.00 H new ATOM 544 N CYS A 34 29.328 -2.547 16.064 1.00 0.00 N ATOM 545 CA CYS A 34 30.009 -3.312 17.103 1.00 0.00 C ATOM 546 C CYS A 34 29.487 -2.965 18.498 1.00 0.00 C ATOM 547 O CYS A 34 29.717 -3.702 19.455 1.00 0.00 O ATOM 548 CB CYS A 34 31.513 -3.058 17.040 1.00 0.00 C ATOM 549 SG CYS A 34 32.258 -3.441 15.439 1.00 0.00 S ATOM 0 H CYS A 34 29.925 -1.884 15.570 1.00 0.00 H new ATOM 0 HA CYS A 34 29.805 -4.367 16.920 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.704 -2.011 17.277 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.004 -3.654 17.809 1.00 0.00 H new ATOM 0 HG CYS A 34 31.861 -2.573 14.557 1.00 0.00 H new ATOM 555 N SER A 35 28.802 -1.837 18.613 1.00 0.00 N ATOM 556 CA SER A 35 28.253 -1.406 19.889 1.00 0.00 C ATOM 557 C SER A 35 26.770 -1.767 20.000 1.00 0.00 C ATOM 558 O SER A 35 26.288 -2.152 21.067 1.00 0.00 O ATOM 559 CB SER A 35 28.445 0.103 20.037 1.00 0.00 C ATOM 560 OG SER A 35 29.795 0.463 19.794 1.00 0.00 O ATOM 0 H SER A 35 28.613 -1.203 17.837 1.00 0.00 H new ATOM 0 HA SER A 35 28.781 -1.922 20.691 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.792 0.628 19.339 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.155 0.415 21.040 1.00 0.00 H new ATOM 0 HG SER A 35 29.949 0.522 18.828 1.00 0.00 H new ATOM 566 N ILE A 36 26.059 -1.666 18.885 1.00 0.00 N ATOM 567 CA ILE A 36 24.617 -1.882 18.860 1.00 0.00 C ATOM 568 C ILE A 36 24.266 -3.371 18.826 1.00 0.00 C ATOM 569 O ILE A 36 23.314 -3.805 19.481 1.00 0.00 O ATOM 570 CB ILE A 36 23.985 -1.175 17.642 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.227 0.333 17.721 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.496 -1.472 17.546 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.605 0.994 18.936 1.00 0.00 C ATOM 0 H ILE A 36 26.462 -1.434 17.977 1.00 0.00 H new ATOM 0 HA ILE A 36 24.212 -1.457 19.779 1.00 0.00 H new ATOM 0 HB ILE A 36 24.461 -1.561 16.741 1.00 0.00 H new ATOM 0 HG12 ILE A 36 25.301 0.518 17.729 1.00 0.00 H new ATOM 0 HG13 ILE A 36 23.829 0.802 16.821 1.00 0.00 H new ATOM 0 HG21 ILE A 36 22.078 -0.961 16.679 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.345 -2.546 17.441 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.996 -1.122 18.449 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.821 2.062 18.920 1.00 0.00 H new ATOM 0 HD12 ILE A 36 22.526 0.842 18.920 1.00 0.00 H new ATOM 0 HD13 ILE A 36 24.020 0.554 19.842 1.00 0.00 H new ATOM 585 N ALA A 37 25.050 -4.147 18.082 1.00 0.00 N ATOM 586 CA ALA A 37 24.780 -5.575 17.903 1.00 0.00 C ATOM 587 C ALA A 37 24.668 -6.323 19.241 1.00 0.00 C ATOM 588 O ALA A 37 23.677 -7.023 19.464 1.00 0.00 O ATOM 589 CB ALA A 37 25.833 -6.218 17.007 1.00 0.00 C ATOM 0 H ALA A 37 25.879 -3.812 17.592 1.00 0.00 H new ATOM 0 HA ALA A 37 23.810 -5.656 17.413 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.611 -7.279 16.889 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.824 -5.734 16.030 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.817 -6.101 17.461 1.00 0.00 H new ATOM 595 N PRO A 38 25.654 -6.186 20.164 1.00 0.00 N ATOM 596 CA PRO A 38 25.601 -6.866 21.467 1.00 0.00 C ATOM 597 C PRO A 38 24.498 -6.310 22.360 1.00 0.00 C ATOM 598 O PRO A 38 23.978 -7.004 23.238 1.00 0.00 O ATOM 599 CB PRO A 38 26.977 -6.591 22.092 1.00 0.00 C ATOM 600 CG PRO A 38 27.824 -6.077 20.979 1.00 0.00 C ATOM 601 CD PRO A 38 26.887 -5.390 20.032 1.00 0.00 C ATOM 0 HA PRO A 38 25.381 -7.928 21.354 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.903 -5.861 22.898 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.401 -7.498 22.521 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.580 -5.385 21.351 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.353 -6.891 20.483 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.727 -4.347 20.305 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.266 -5.397 19.010 1.00 0.00 H new ATOM 609 N LYS A 39 24.141 -5.053 22.123 1.00 0.00 N ATOM 610 CA LYS A 39 23.101 -4.392 22.896 1.00 0.00 C ATOM 611 C LYS A 39 21.741 -5.012 22.595 1.00 0.00 C ATOM 612 O LYS A 39 20.955 -5.281 23.503 1.00 0.00 O ATOM 613 CB LYS A 39 23.087 -2.890 22.592 1.00 0.00 C ATOM 614 CG LYS A 39 22.019 -2.119 23.353 1.00 0.00 C ATOM 615 CD LYS A 39 22.045 -0.637 23.011 1.00 0.00 C ATOM 616 CE LYS A 39 23.307 0.040 23.524 1.00 0.00 C ATOM 617 NZ LYS A 39 23.362 0.064 25.009 1.00 0.00 N ATOM 0 H LYS A 39 24.560 -4.471 21.398 1.00 0.00 H new ATOM 0 HA LYS A 39 23.314 -4.528 23.956 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.064 -2.471 22.832 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.933 -2.747 21.523 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.037 -2.530 23.118 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.171 -2.248 24.425 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.980 -0.512 21.930 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.170 -0.149 23.442 1.00 0.00 H new ATOM 0 HE2 LYS A 39 24.182 -0.483 23.137 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.351 1.060 23.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.111 0.716 25.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.447 0.384 25.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.567 -0.892 25.364 1.00 0.00 H new ATOM 631 N ILE A 40 21.473 -5.251 21.320 1.00 0.00 N ATOM 632 CA ILE A 40 20.210 -5.849 20.904 1.00 0.00 C ATOM 633 C ILE A 40 20.245 -7.364 21.083 1.00 0.00 C ATOM 634 O ILE A 40 19.255 -7.980 21.486 1.00 0.00 O ATOM 635 CB ILE A 40 19.891 -5.515 19.429 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.821 -4.000 19.228 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.584 -6.167 18.999 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.563 -3.588 17.793 1.00 0.00 C ATOM 0 H ILE A 40 22.113 -5.040 20.554 1.00 0.00 H new ATOM 0 HA ILE A 40 19.428 -5.429 21.536 1.00 0.00 H new ATOM 0 HB ILE A 40 20.693 -5.913 18.808 1.00 0.00 H new ATOM 0 HG12 ILE A 40 19.032 -3.594 19.861 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.758 -3.554 19.562 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.379 -5.919 17.958 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.665 -7.249 19.105 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.771 -5.801 19.626 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.526 -2.501 17.728 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.365 -3.963 17.157 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.612 -4.004 17.461 1.00 0.00 H new ATOM 650 N GLY A 41 21.394 -7.956 20.795 1.00 0.00 N ATOM 651 CA GLY A 41 21.527 -9.395 20.870 1.00 0.00 C ATOM 652 C GLY A 41 21.491 -10.021 19.495 1.00 0.00 C ATOM 653 O GLY A 41 20.693 -10.926 19.228 1.00 0.00 O ATOM 0 H GLY A 41 22.240 -7.463 20.510 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.464 -9.651 21.364 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.723 -9.806 21.480 1.00 0.00 H new ATOM 657 N CYS A 42 22.348 -9.526 18.614 1.00 0.00 N ATOM 658 CA CYS A 42 22.375 -9.984 17.236 1.00 0.00 C ATOM 659 C CYS A 42 23.795 -9.964 16.685 1.00 0.00 C ATOM 660 O CYS A 42 24.640 -9.198 17.151 1.00 0.00 O ATOM 661 CB CYS A 42 21.459 -9.104 16.379 1.00 0.00 C ATOM 662 SG CYS A 42 21.762 -7.330 16.567 1.00 0.00 S ATOM 0 H CYS A 42 23.035 -8.805 18.832 1.00 0.00 H new ATOM 0 HA CYS A 42 22.015 -11.012 17.204 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.587 -9.376 15.331 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.422 -9.315 16.639 1.00 0.00 H new ATOM 0 HG CYS A 42 21.018 -6.671 15.729 1.00 0.00 H new ATOM 668 N THR A 43 24.055 -10.821 15.710 1.00 0.00 N ATOM 669 CA THR A 43 25.344 -10.860 15.040 1.00 0.00 C ATOM 670 C THR A 43 25.589 -9.553 14.278 1.00 0.00 C ATOM 671 O THR A 43 24.722 -9.098 13.531 1.00 0.00 O ATOM 672 CB THR A 43 25.401 -12.053 14.062 1.00 0.00 C ATOM 673 OG1 THR A 43 25.089 -13.265 14.759 1.00 0.00 O ATOM 674 CG2 THR A 43 26.771 -12.179 13.414 1.00 0.00 C ATOM 0 H THR A 43 23.383 -11.505 15.363 1.00 0.00 H new ATOM 0 HA THR A 43 26.121 -10.980 15.794 1.00 0.00 H new ATOM 0 HB THR A 43 24.668 -11.876 13.275 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.124 -14.020 14.135 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.774 -13.029 12.732 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.996 -11.268 12.859 1.00 0.00 H new ATOM 0 HG23 THR A 43 27.526 -12.330 14.186 1.00 0.00 H new ATOM 682 N PRO A 44 26.769 -8.931 14.467 1.00 0.00 N ATOM 683 CA PRO A 44 27.116 -7.663 13.809 1.00 0.00 C ATOM 684 C PRO A 44 26.950 -7.725 12.293 1.00 0.00 C ATOM 685 O PRO A 44 26.441 -6.790 11.672 1.00 0.00 O ATOM 686 CB PRO A 44 28.588 -7.460 14.175 1.00 0.00 C ATOM 687 CG PRO A 44 28.776 -8.223 15.437 1.00 0.00 C ATOM 688 CD PRO A 44 27.853 -9.406 15.347 1.00 0.00 C ATOM 0 HA PRO A 44 26.465 -6.850 14.132 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.246 -7.829 13.388 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.819 -6.404 14.314 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.812 -8.544 15.548 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.538 -7.607 16.304 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.357 -10.277 14.929 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.476 -9.696 16.328 1.00 0.00 H new ATOM 696 N GLU A 45 27.368 -8.836 11.703 1.00 0.00 N ATOM 697 CA GLU A 45 27.267 -9.021 10.264 1.00 0.00 C ATOM 698 C GLU A 45 25.807 -9.117 9.823 1.00 0.00 C ATOM 699 O GLU A 45 25.453 -8.668 8.736 1.00 0.00 O ATOM 700 CB GLU A 45 28.045 -10.264 9.840 1.00 0.00 C ATOM 701 CG GLU A 45 29.540 -10.147 10.102 1.00 0.00 C ATOM 702 CD GLU A 45 30.301 -11.400 9.737 1.00 0.00 C ATOM 703 OE1 GLU A 45 30.403 -12.303 10.589 1.00 0.00 O ATOM 704 OE2 GLU A 45 30.805 -11.488 8.600 1.00 0.00 O ATOM 0 H GLU A 45 27.781 -9.624 12.201 1.00 0.00 H new ATOM 0 HA GLU A 45 27.703 -8.151 9.773 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.655 -11.130 10.374 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.881 -10.444 8.778 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.939 -9.307 9.533 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.703 -9.924 11.156 1.00 0.00 H new ATOM 711 N THR A 46 24.962 -9.681 10.681 1.00 0.00 N ATOM 712 CA THR A 46 23.533 -9.761 10.407 1.00 0.00 C ATOM 713 C THR A 46 22.911 -8.366 10.428 1.00 0.00 C ATOM 714 O THR A 46 22.031 -8.048 9.625 1.00 0.00 O ATOM 715 CB THR A 46 22.819 -10.659 11.437 1.00 0.00 C ATOM 716 OG1 THR A 46 23.522 -11.903 11.567 1.00 0.00 O ATOM 717 CG2 THR A 46 21.380 -10.926 11.016 1.00 0.00 C ATOM 0 H THR A 46 25.244 -10.089 11.572 1.00 0.00 H new ATOM 0 HA THR A 46 23.407 -10.200 9.417 1.00 0.00 H new ATOM 0 HB THR A 46 22.810 -10.142 12.397 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.048 -12.482 12.200 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.896 -11.562 11.758 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.842 -9.981 10.941 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.371 -11.427 10.048 1.00 0.00 H new ATOM 725 N LEU A 47 23.393 -7.529 11.341 1.00 0.00 N ATOM 726 CA LEU A 47 22.944 -6.146 11.426 1.00 0.00 C ATOM 727 C LEU A 47 23.290 -5.409 10.134 1.00 0.00 C ATOM 728 O LEU A 47 22.510 -4.594 9.638 1.00 0.00 O ATOM 729 CB LEU A 47 23.585 -5.455 12.635 1.00 0.00 C ATOM 730 CG LEU A 47 23.127 -4.016 12.894 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.623 -3.954 13.111 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.859 -3.435 14.096 1.00 0.00 C ATOM 0 H LEU A 47 24.096 -7.786 12.034 1.00 0.00 H new ATOM 0 HA LEU A 47 21.862 -6.128 11.557 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.376 -6.050 13.524 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.667 -5.454 12.499 1.00 0.00 H new ATOM 0 HG LEU A 47 23.368 -3.420 12.014 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.324 -2.922 13.293 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.112 -4.329 12.225 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.354 -4.567 13.972 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.523 -2.412 14.267 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.647 -4.039 14.978 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.932 -3.437 13.904 1.00 0.00 H new ATOM 744 N ARG A 48 24.460 -5.725 9.584 1.00 0.00 N ATOM 745 CA ARG A 48 24.873 -5.196 8.290 1.00 0.00 C ATOM 746 C ARG A 48 23.879 -5.614 7.210 1.00 0.00 C ATOM 747 O ARG A 48 23.477 -4.804 6.377 1.00 0.00 O ATOM 748 CB ARG A 48 26.272 -5.698 7.919 1.00 0.00 C ATOM 749 CG ARG A 48 26.718 -5.269 6.528 1.00 0.00 C ATOM 750 CD ARG A 48 27.937 -6.046 6.058 1.00 0.00 C ATOM 751 NE ARG A 48 29.108 -5.795 6.890 1.00 0.00 N ATOM 752 CZ ARG A 48 30.050 -6.701 7.130 1.00 0.00 C ATOM 753 NH1 ARG A 48 29.924 -7.939 6.667 1.00 0.00 N ATOM 754 NH2 ARG A 48 31.114 -6.381 7.850 1.00 0.00 N ATOM 0 H ARG A 48 25.141 -6.348 10.018 1.00 0.00 H new ATOM 0 HA ARG A 48 24.897 -4.109 8.360 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.989 -5.329 8.652 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.287 -6.786 7.978 1.00 0.00 H new ATOM 0 HG2 ARG A 48 25.900 -5.416 5.823 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.947 -4.203 6.533 1.00 0.00 H new ATOM 0 HD2 ARG A 48 27.711 -7.112 6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.162 -5.775 5.026 1.00 0.00 H new ATOM 0 HE ARG A 48 29.210 -4.872 7.312 1.00 0.00 H new ATOM 0 HH11 ARG A 48 29.101 -8.199 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 48 30.650 -8.630 6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 48 31.213 -5.437 8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.835 -7.079 8.032 1.00 0.00 H new ATOM 768 N VAL A 49 23.482 -6.884 7.241 1.00 0.00 N ATOM 769 CA VAL A 49 22.531 -7.419 6.271 1.00 0.00 C ATOM 770 C VAL A 49 21.206 -6.667 6.346 1.00 0.00 C ATOM 771 O VAL A 49 20.607 -6.341 5.321 1.00 0.00 O ATOM 772 CB VAL A 49 22.273 -8.926 6.495 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.327 -9.479 5.439 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.580 -9.703 6.493 1.00 0.00 C ATOM 0 H VAL A 49 23.806 -7.563 7.930 1.00 0.00 H new ATOM 0 HA VAL A 49 22.973 -7.286 5.284 1.00 0.00 H new ATOM 0 HB VAL A 49 21.803 -9.043 7.471 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.162 -10.541 5.619 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.375 -8.950 5.490 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.765 -9.342 4.450 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.374 -10.761 6.652 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.080 -9.571 5.534 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.224 -9.334 7.292 1.00 0.00 H new ATOM 784 N TRP A 50 20.765 -6.380 7.563 1.00 0.00 N ATOM 785 CA TRP A 50 19.518 -5.655 7.778 1.00 0.00 C ATOM 786 C TRP A 50 19.588 -4.259 7.171 1.00 0.00 C ATOM 787 O TRP A 50 18.645 -3.805 6.519 1.00 0.00 O ATOM 788 CB TRP A 50 19.198 -5.568 9.271 1.00 0.00 C ATOM 789 CG TRP A 50 18.865 -6.897 9.883 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.497 -8.029 9.220 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.856 -7.227 11.276 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.261 -9.044 10.111 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.474 -8.578 11.380 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.132 -6.513 12.448 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.368 -9.230 12.606 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.024 -7.162 13.664 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.643 -8.509 13.734 1.00 0.00 C ATOM 0 H TRP A 50 21.254 -6.639 8.420 1.00 0.00 H new ATOM 0 HA TRP A 50 18.719 -6.205 7.281 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.052 -5.138 9.794 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.359 -4.888 9.417 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.405 -8.114 8.147 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.974 -9.992 9.868 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.424 -5.474 12.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 18.079 -10.269 12.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.237 -6.622 14.575 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.565 -8.987 14.699 1.00 0.00 H new ATOM 808 N VAL A 51 20.707 -3.581 7.383 1.00 0.00 N ATOM 809 CA VAL A 51 20.905 -2.258 6.813 1.00 0.00 C ATOM 810 C VAL A 51 21.013 -2.350 5.292 1.00 0.00 C ATOM 811 O VAL A 51 20.445 -1.531 4.568 1.00 0.00 O ATOM 812 CB VAL A 51 22.168 -1.569 7.378 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.323 -0.168 6.800 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.123 -1.514 8.898 1.00 0.00 C ATOM 0 H VAL A 51 21.488 -3.924 7.943 1.00 0.00 H new ATOM 0 HA VAL A 51 20.040 -1.654 7.087 1.00 0.00 H new ATOM 0 HB VAL A 51 23.034 -2.162 7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.218 0.298 7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 51 22.412 -0.230 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 51 21.450 0.431 7.059 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.023 -1.025 9.271 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.245 -0.951 9.216 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.069 -2.527 9.297 1.00 0.00 H new ATOM 824 N ARG A 52 21.729 -3.367 4.818 1.00 0.00 N ATOM 825 CA ARG A 52 21.896 -3.586 3.387 1.00 0.00 C ATOM 826 C ARG A 52 20.541 -3.792 2.715 1.00 0.00 C ATOM 827 O ARG A 52 20.238 -3.151 1.714 1.00 0.00 O ATOM 828 CB ARG A 52 22.792 -4.796 3.117 1.00 0.00 C ATOM 829 CG ARG A 52 23.151 -4.948 1.648 1.00 0.00 C ATOM 830 CD ARG A 52 23.831 -6.277 1.354 1.00 0.00 C ATOM 831 NE ARG A 52 25.039 -6.487 2.154 1.00 0.00 N ATOM 832 CZ ARG A 52 26.236 -5.982 1.854 1.00 0.00 C ATOM 833 NH1 ARG A 52 26.381 -5.164 0.818 1.00 0.00 N ATOM 834 NH2 ARG A 52 27.288 -6.307 2.594 1.00 0.00 N ATOM 0 H ARG A 52 22.203 -4.052 5.407 1.00 0.00 H new ATOM 0 HA ARG A 52 22.372 -2.699 2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.707 -4.702 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.287 -5.700 3.458 1.00 0.00 H new ATOM 0 HG2 ARG A 52 22.247 -4.864 1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 52 23.810 -4.132 1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 52 23.129 -7.089 1.545 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.089 -6.321 0.296 1.00 0.00 H new ATOM 0 HE ARG A 52 24.960 -7.057 2.996 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.573 -4.918 0.245 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.300 -4.782 0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 52 27.178 -6.939 3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 52 28.207 -5.924 2.370 1.00 0.00 H new ATOM 848 N GLN A 53 19.733 -4.684 3.278 1.00 0.00 N ATOM 849 CA GLN A 53 18.401 -4.959 2.748 1.00 0.00 C ATOM 850 C GLN A 53 17.570 -3.685 2.753 1.00 0.00 C ATOM 851 O GLN A 53 16.942 -3.338 1.751 1.00 0.00 O ATOM 852 CB GLN A 53 17.725 -6.056 3.585 1.00 0.00 C ATOM 853 CG GLN A 53 16.424 -6.604 3.002 1.00 0.00 C ATOM 854 CD GLN A 53 15.183 -5.829 3.429 1.00 0.00 C ATOM 855 OE1 GLN A 53 14.583 -6.120 4.463 1.00 0.00 O ATOM 856 NE2 GLN A 53 14.771 -4.861 2.626 1.00 0.00 N ATOM 0 H GLN A 53 19.978 -5.231 4.104 1.00 0.00 H new ATOM 0 HA GLN A 53 18.484 -5.311 1.720 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.426 -6.881 3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.521 -5.659 4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.491 -6.593 1.914 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.312 -7.645 3.304 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.293 -4.646 1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 53 13.932 -4.330 2.857 1.00 0.00 H new ATOM 865 N HIS A 54 17.601 -2.985 3.880 1.00 0.00 N ATOM 866 CA HIS A 54 16.840 -1.753 4.056 1.00 0.00 C ATOM 867 C HIS A 54 17.187 -0.726 2.981 1.00 0.00 C ATOM 868 O HIS A 54 16.308 -0.040 2.462 1.00 0.00 O ATOM 869 CB HIS A 54 17.109 -1.165 5.449 1.00 0.00 C ATOM 870 CG HIS A 54 16.345 0.094 5.738 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.927 1.344 5.738 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.039 0.290 6.040 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.016 2.251 6.034 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.863 1.638 6.219 1.00 0.00 N ATOM 0 H HIS A 54 18.152 -3.253 4.695 1.00 0.00 H new ATOM 0 HA HIS A 54 15.781 -1.995 3.962 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.857 -1.912 6.202 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.175 -0.961 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.279 -0.473 6.124 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.186 3.315 6.112 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.982 2.093 6.457 1.00 0.00 H new ATOM 883 N GLU A 55 18.463 -0.628 2.649 1.00 0.00 N ATOM 884 CA GLU A 55 18.924 0.379 1.705 1.00 0.00 C ATOM 885 C GLU A 55 18.776 -0.097 0.257 1.00 0.00 C ATOM 886 O GLU A 55 18.359 0.670 -0.607 1.00 0.00 O ATOM 887 CB GLU A 55 20.380 0.745 2.005 1.00 0.00 C ATOM 888 CG GLU A 55 20.833 2.042 1.352 1.00 0.00 C ATOM 889 CD GLU A 55 19.987 3.235 1.768 1.00 0.00 C ATOM 890 OE1 GLU A 55 19.546 3.284 2.938 1.00 0.00 O ATOM 891 OE2 GLU A 55 19.772 4.135 0.928 1.00 0.00 O ATOM 0 H GLU A 55 19.198 -1.232 3.018 1.00 0.00 H new ATOM 0 HA GLU A 55 18.300 1.265 1.822 1.00 0.00 H new ATOM 0 HB2 GLU A 55 20.509 0.828 3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.026 -0.066 1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.874 2.231 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 55 20.791 1.932 0.268 1.00 0.00 H new