USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot 180:sc= -0.0522 USER MOD Set 1.2: A 44 GLN : amide:sc= -3.28! C(o=-3.3!,f=-15!) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -2.63! K(o=-2.6!,f=-1.5) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -7.47! C(o=-7.5!,f=-6.6!) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.716 (180deg=-0.902) USER MOD Single : A 27 MET CE :methyl 173:sc= 0 (180deg=-0.00583) USER MOD Single : A 45 CYS SG : rot -160:sc= -0.836 USER MOD Single : A 48 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.13) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.578 -1.493 -3.444 1.00 0.00 N ATOM 199 CA GLU A 15 10.070 -0.634 -2.373 1.00 0.00 C ATOM 200 C GLU A 15 8.912 0.020 -1.625 1.00 0.00 C ATOM 201 O GLU A 15 8.715 -0.220 -0.435 1.00 0.00 O ATOM 202 CB GLU A 15 10.999 0.443 -2.939 1.00 0.00 C ATOM 203 CG GLU A 15 12.407 -0.054 -3.218 1.00 0.00 C ATOM 204 CD GLU A 15 12.502 -0.846 -4.508 1.00 0.00 C ATOM 205 OE1 GLU A 15 12.117 -2.034 -4.503 1.00 0.00 O ATOM 206 OE2 GLU A 15 12.961 -0.279 -5.521 1.00 0.00 O ATOM 0 HA GLU A 15 10.629 -1.254 -1.672 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.570 0.832 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 15 11.049 1.274 -2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 15 13.085 0.798 -3.268 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.739 -0.678 -2.388 1.00 0.00 H new ATOM 213 N GLU A 16 8.150 0.848 -2.334 1.00 0.00 N ATOM 214 CA GLU A 16 7.012 1.537 -1.736 1.00 0.00 C ATOM 215 C GLU A 16 6.174 0.578 -0.896 1.00 0.00 C ATOM 216 O GLU A 16 5.636 0.956 0.144 1.00 0.00 O ATOM 217 CB GLU A 16 6.143 2.172 -2.824 1.00 0.00 C ATOM 218 CG GLU A 16 6.826 3.313 -3.560 1.00 0.00 C ATOM 219 CD GLU A 16 7.681 4.168 -2.645 1.00 0.00 C ATOM 220 OE1 GLU A 16 8.768 3.703 -2.242 1.00 0.00 O ATOM 221 OE2 GLU A 16 7.264 5.302 -2.332 1.00 0.00 O ATOM 0 H GLU A 16 8.300 1.057 -3.321 1.00 0.00 H new ATOM 0 HA GLU A 16 7.397 2.321 -1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.859 1.405 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.222 2.542 -2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.448 2.906 -4.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.070 3.939 -4.034 1.00 0.00 H new ATOM 228 N GLU A 17 6.068 -0.665 -1.357 1.00 0.00 N ATOM 229 CA GLU A 17 5.295 -1.678 -0.648 1.00 0.00 C ATOM 230 C GLU A 17 5.925 -1.997 0.704 1.00 0.00 C ATOM 231 O GLU A 17 5.326 -1.755 1.752 1.00 0.00 O ATOM 232 CB GLU A 17 5.192 -2.952 -1.489 1.00 0.00 C ATOM 233 CG GLU A 17 4.298 -2.807 -2.708 1.00 0.00 C ATOM 234 CD GLU A 17 4.059 -4.126 -3.418 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.836 -5.141 -2.725 1.00 0.00 O ATOM 236 OE2 GLU A 17 4.095 -4.142 -4.666 1.00 0.00 O ATOM 0 H GLU A 17 6.507 -0.994 -2.217 1.00 0.00 H new ATOM 0 HA GLU A 17 4.294 -1.281 -0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.191 -3.244 -1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.811 -3.760 -0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.341 -2.384 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.751 -2.101 -3.404 1.00 0.00 H new ATOM 243 N GLU A 18 7.138 -2.541 0.672 1.00 0.00 N ATOM 244 CA GLU A 18 7.848 -2.894 1.895 1.00 0.00 C ATOM 245 C GLU A 18 7.570 -1.877 2.999 1.00 0.00 C ATOM 246 O GLU A 18 7.100 -2.230 4.080 1.00 0.00 O ATOM 247 CB GLU A 18 9.353 -2.977 1.631 1.00 0.00 C ATOM 248 CG GLU A 18 9.738 -4.066 0.643 1.00 0.00 C ATOM 249 CD GLU A 18 11.138 -4.599 0.879 1.00 0.00 C ATOM 250 OE1 GLU A 18 12.108 -3.867 0.596 1.00 0.00 O ATOM 251 OE2 GLU A 18 11.262 -5.751 1.347 1.00 0.00 O ATOM 0 H GLU A 18 7.648 -2.746 -0.187 1.00 0.00 H new ATOM 0 HA GLU A 18 7.489 -3.869 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.701 -2.016 1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.870 -3.154 2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.024 -4.886 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 18 9.669 -3.672 -0.371 1.00 0.00 H new ATOM 258 N LYS A 19 7.866 -0.612 2.718 1.00 0.00 N ATOM 259 CA LYS A 19 7.648 0.457 3.685 1.00 0.00 C ATOM 260 C LYS A 19 6.165 0.604 4.010 1.00 0.00 C ATOM 261 O LYS A 19 5.796 0.947 5.133 1.00 0.00 O ATOM 262 CB LYS A 19 8.196 1.780 3.144 1.00 0.00 C ATOM 263 CG LYS A 19 7.166 2.600 2.386 1.00 0.00 C ATOM 264 CD LYS A 19 7.815 3.448 1.305 1.00 0.00 C ATOM 265 CE LYS A 19 8.536 4.650 1.897 1.00 0.00 C ATOM 266 NZ LYS A 19 9.045 5.567 0.840 1.00 0.00 N ATOM 0 H LYS A 19 8.257 -0.303 1.828 1.00 0.00 H new ATOM 0 HA LYS A 19 8.178 0.198 4.601 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.579 2.372 3.975 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.039 1.572 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.430 1.934 1.935 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.629 3.244 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.522 2.840 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.054 3.788 0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.857 5.194 2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.368 4.308 2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.530 6.373 1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.713 5.055 0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.248 5.914 0.268 1.00 0.00 H new ATOM 280 N LEU A 20 5.319 0.340 3.020 1.00 0.00 N ATOM 281 CA LEU A 20 3.875 0.440 3.201 1.00 0.00 C ATOM 282 C LEU A 20 3.391 -0.532 4.272 1.00 0.00 C ATOM 283 O LEU A 20 2.721 -0.137 5.228 1.00 0.00 O ATOM 284 CB LEU A 20 3.154 0.162 1.881 1.00 0.00 C ATOM 285 CG LEU A 20 1.643 0.391 1.879 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.320 1.823 2.278 1.00 0.00 C ATOM 287 CD2 LEU A 20 1.056 0.072 0.512 1.00 0.00 C ATOM 0 H LEU A 20 5.608 0.055 2.084 1.00 0.00 H new ATOM 0 HA LEU A 20 3.645 1.455 3.527 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.597 0.791 1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.345 -0.873 1.597 1.00 0.00 H new ATOM 0 HG LEU A 20 1.193 -0.280 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.240 1.968 2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.706 2.018 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.783 2.511 1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.021 0.241 0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.512 0.717 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.256 -0.971 0.265 1.00 0.00 H new ATOM 299 N LEU A 21 3.736 -1.804 4.108 1.00 0.00 N ATOM 300 CA LEU A 21 3.339 -2.834 5.062 1.00 0.00 C ATOM 301 C LEU A 21 3.752 -2.451 6.480 1.00 0.00 C ATOM 302 O LEU A 21 3.025 -2.707 7.440 1.00 0.00 O ATOM 303 CB LEU A 21 3.964 -4.178 4.682 1.00 0.00 C ATOM 304 CG LEU A 21 3.403 -4.848 3.427 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.264 -5.789 3.789 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.934 -3.801 2.427 1.00 0.00 C ATOM 0 H LEU A 21 4.290 -2.147 3.323 1.00 0.00 H new ATOM 0 HA LEU A 21 2.253 -2.924 5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.035 -4.032 4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.842 -4.863 5.521 1.00 0.00 H new ATOM 0 HG LEU A 21 4.198 -5.433 2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.877 -6.257 2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.630 -6.559 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.467 -5.226 4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.538 -4.296 1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.154 -3.189 2.880 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.774 -3.167 2.144 1.00 0.00 H new ATOM 318 N HIS A 22 4.923 -1.835 6.603 1.00 0.00 N ATOM 319 CA HIS A 22 5.432 -1.414 7.904 1.00 0.00 C ATOM 320 C HIS A 22 4.596 -0.269 8.469 1.00 0.00 C ATOM 321 O HIS A 22 4.012 -0.387 9.547 1.00 0.00 O ATOM 322 CB HIS A 22 6.894 -0.983 7.788 1.00 0.00 C ATOM 323 CG HIS A 22 7.539 -0.690 9.108 1.00 0.00 C ATOM 324 ND1 HIS A 22 7.945 -1.676 9.982 1.00 0.00 N ATOM 325 CD2 HIS A 22 7.849 0.487 9.699 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.475 -1.117 11.056 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.429 0.195 10.909 1.00 0.00 N ATOM 0 H HIS A 22 5.537 -1.616 5.819 1.00 0.00 H new ATOM 0 HA HIS A 22 5.364 -2.262 8.585 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.457 -1.769 7.284 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.954 -0.095 7.159 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.673 1.473 9.294 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.877 -1.643 11.909 1.00 0.00 H new ATOM 0 HE2 HIS A 22 8.769 0.880 11.584 1.00 0.00 H new ATOM 336 N LEU A 23 4.544 0.837 7.736 1.00 0.00 N ATOM 337 CA LEU A 23 3.780 2.004 8.165 1.00 0.00 C ATOM 338 C LEU A 23 2.321 1.637 8.416 1.00 0.00 C ATOM 339 O LEU A 23 1.794 1.856 9.506 1.00 0.00 O ATOM 340 CB LEU A 23 3.866 3.110 7.112 1.00 0.00 C ATOM 341 CG LEU A 23 5.073 4.043 7.215 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.502 4.516 5.835 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.755 5.229 8.114 1.00 0.00 C ATOM 0 H LEU A 23 5.021 0.951 6.842 1.00 0.00 H new ATOM 0 HA LEU A 23 4.210 2.366 9.099 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.874 2.645 6.126 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.960 3.713 7.173 1.00 0.00 H new ATOM 0 HG LEU A 23 5.900 3.489 7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.362 5.179 5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.772 3.655 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.680 5.053 5.363 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.625 5.882 8.176 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.913 5.784 7.700 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.498 4.871 9.111 1.00 0.00 H new ATOM 355 N ALA A 24 1.674 1.076 7.399 1.00 0.00 N ATOM 356 CA ALA A 24 0.277 0.675 7.510 1.00 0.00 C ATOM 357 C ALA A 24 0.007 -0.007 8.847 1.00 0.00 C ATOM 358 O ALA A 24 -0.977 0.295 9.523 1.00 0.00 O ATOM 359 CB ALA A 24 -0.101 -0.246 6.360 1.00 0.00 C ATOM 0 H ALA A 24 2.095 0.889 6.489 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.338 1.573 7.459 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.147 -0.537 6.456 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.045 0.275 5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.527 -1.136 6.385 1.00 0.00 H new ATOM 365 N LYS A 25 0.886 -0.929 9.224 1.00 0.00 N ATOM 366 CA LYS A 25 0.744 -1.655 10.480 1.00 0.00 C ATOM 367 C LYS A 25 0.996 -0.736 11.671 1.00 0.00 C ATOM 368 O LYS A 25 0.270 -0.777 12.665 1.00 0.00 O ATOM 369 CB LYS A 25 1.712 -2.839 10.522 1.00 0.00 C ATOM 370 CG LYS A 25 1.711 -3.580 11.848 1.00 0.00 C ATOM 371 CD LYS A 25 3.068 -4.197 12.144 1.00 0.00 C ATOM 372 CE LYS A 25 3.958 -3.239 12.920 1.00 0.00 C ATOM 373 NZ LYS A 25 4.747 -2.359 12.014 1.00 0.00 N ATOM 0 H LYS A 25 1.706 -1.191 8.676 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.278 -2.028 10.541 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.454 -3.537 9.725 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.721 -2.480 10.317 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.440 -2.893 12.650 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.952 -4.362 11.828 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.934 -5.115 12.716 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.556 -4.472 11.209 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.344 -2.625 13.579 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.637 -3.808 13.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.493 -1.881 12.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.180 -2.933 11.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.119 -1.648 11.588 1.00 0.00 H new ATOM 387 N LEU A 26 2.028 0.093 11.564 1.00 0.00 N ATOM 388 CA LEU A 26 2.375 1.025 12.632 1.00 0.00 C ATOM 389 C LEU A 26 1.182 1.902 12.999 1.00 0.00 C ATOM 390 O LEU A 26 0.781 1.967 14.161 1.00 0.00 O ATOM 391 CB LEU A 26 3.555 1.901 12.208 1.00 0.00 C ATOM 392 CG LEU A 26 4.907 1.196 12.093 1.00 0.00 C ATOM 393 CD1 LEU A 26 5.778 1.878 11.050 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.610 1.167 13.442 1.00 0.00 C ATOM 0 H LEU A 26 2.639 0.139 10.749 1.00 0.00 H new ATOM 0 HA LEU A 26 2.659 0.444 13.509 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.319 2.351 11.244 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.653 2.716 12.925 1.00 0.00 H new ATOM 0 HG LEU A 26 4.733 0.168 11.775 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.736 1.362 10.982 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.279 1.845 10.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.944 2.916 11.337 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.570 0.662 13.341 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.772 2.187 13.790 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.992 0.631 14.163 1.00 0.00 H new ATOM 406 N MET A 27 0.618 2.573 12.000 1.00 0.00 N ATOM 407 CA MET A 27 -0.532 3.443 12.218 1.00 0.00 C ATOM 408 C MET A 27 -1.594 3.219 11.146 1.00 0.00 C ATOM 409 O MET A 27 -1.658 3.931 10.144 1.00 0.00 O ATOM 410 CB MET A 27 -0.095 4.909 12.221 1.00 0.00 C ATOM 411 CG MET A 27 1.200 5.156 12.978 1.00 0.00 C ATOM 412 SD MET A 27 1.742 6.873 12.886 1.00 0.00 S ATOM 413 CE MET A 27 2.703 6.844 11.375 1.00 0.00 C ATOM 0 H MET A 27 0.938 2.531 11.032 1.00 0.00 H new ATOM 0 HA MET A 27 -0.963 3.198 13.188 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.026 5.246 11.191 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.886 5.514 12.664 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.064 4.878 14.023 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.981 4.511 12.575 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.003 7.859 11.115 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.591 6.230 11.521 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.101 6.426 10.569 1.00 0.00 H new ATOM 423 N PRO A 28 -2.447 2.206 11.359 1.00 0.00 N ATOM 424 CA PRO A 28 -3.521 1.865 10.422 1.00 0.00 C ATOM 425 C PRO A 28 -4.624 2.918 10.397 1.00 0.00 C ATOM 426 O PRO A 28 -5.520 2.875 9.553 1.00 0.00 O ATOM 427 CB PRO A 28 -4.059 0.540 10.966 1.00 0.00 C ATOM 428 CG PRO A 28 -3.724 0.562 12.418 1.00 0.00 C ATOM 429 CD PRO A 28 -2.428 1.316 12.532 1.00 0.00 C ATOM 0 HA PRO A 28 -3.162 1.805 9.395 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.134 0.455 10.809 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.596 -0.311 10.466 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.511 1.050 12.993 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.623 -0.450 12.811 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.372 1.880 13.463 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.569 0.645 12.513 1.00 0.00 H new ATOM 437 N THR A 29 -4.554 3.865 11.328 1.00 0.00 N ATOM 438 CA THR A 29 -5.546 4.928 11.413 1.00 0.00 C ATOM 439 C THR A 29 -4.895 6.300 11.281 1.00 0.00 C ATOM 440 O THR A 29 -5.411 7.293 11.792 1.00 0.00 O ATOM 441 CB THR A 29 -6.322 4.867 12.742 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.407 4.849 13.844 1.00 0.00 O ATOM 443 CG2 THR A 29 -7.211 3.634 12.794 1.00 0.00 C ATOM 0 H THR A 29 -3.820 3.917 12.034 1.00 0.00 H new ATOM 0 HA THR A 29 -6.241 4.778 10.587 1.00 0.00 H new ATOM 0 HB THR A 29 -6.953 5.753 12.809 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.909 4.812 14.685 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.749 3.613 13.742 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.926 3.666 11.972 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.596 2.738 12.706 1.00 0.00 H new ATOM 451 N GLN A 30 -3.760 6.347 10.591 1.00 0.00 N ATOM 452 CA GLN A 30 -3.039 7.599 10.392 1.00 0.00 C ATOM 453 C GLN A 30 -2.590 7.744 8.941 1.00 0.00 C ATOM 454 O GLN A 30 -1.495 8.233 8.666 1.00 0.00 O ATOM 455 CB GLN A 30 -1.826 7.667 11.322 1.00 0.00 C ATOM 456 CG GLN A 30 -2.194 7.769 12.794 1.00 0.00 C ATOM 457 CD GLN A 30 -3.244 8.829 13.060 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.078 9.992 12.690 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.335 8.433 13.706 1.00 0.00 N ATOM 0 H GLN A 30 -3.320 5.534 10.161 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.716 8.420 10.628 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.212 6.780 11.170 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.216 8.528 11.048 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.562 6.803 13.140 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.299 7.996 13.374 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.432 7.459 13.994 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.076 9.102 13.914 1.00 0.00 H new ATOM 468 N TRP A 31 -3.443 7.315 8.018 1.00 0.00 N ATOM 469 CA TRP A 31 -3.134 7.397 6.595 1.00 0.00 C ATOM 470 C TRP A 31 -2.768 8.823 6.199 1.00 0.00 C ATOM 471 O TRP A 31 -1.948 9.038 5.307 1.00 0.00 O ATOM 472 CB TRP A 31 -4.324 6.913 5.765 1.00 0.00 C ATOM 473 CG TRP A 31 -4.794 5.542 6.144 1.00 0.00 C ATOM 474 CD1 TRP A 31 -5.925 5.226 6.842 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.145 4.301 5.847 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.018 3.864 6.996 1.00 0.00 N ATOM 477 CE2 TRP A 31 -4.938 3.274 6.395 1.00 0.00 C ATOM 478 CE3 TRP A 31 -2.971 3.957 5.171 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.593 1.929 6.287 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.630 2.622 5.065 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.439 1.622 5.619 1.00 0.00 C ATOM 0 H TRP A 31 -4.354 6.907 8.229 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.277 6.754 6.397 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.148 7.617 5.880 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.048 6.916 4.711 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.641 5.942 7.218 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.769 3.372 7.479 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.342 4.721 4.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.214 1.156 6.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.724 2.345 4.546 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.146 0.588 5.517 1.00 0.00 H new ATOM 492 N ARG A 32 -3.382 9.795 6.867 1.00 0.00 N ATOM 493 CA ARG A 32 -3.121 11.201 6.584 1.00 0.00 C ATOM 494 C ARG A 32 -1.678 11.565 6.922 1.00 0.00 C ATOM 495 O ARG A 32 -1.144 12.558 6.427 1.00 0.00 O ATOM 496 CB ARG A 32 -4.081 12.090 7.375 1.00 0.00 C ATOM 497 CG ARG A 32 -5.480 12.153 6.783 1.00 0.00 C ATOM 498 CD ARG A 32 -6.224 13.397 7.243 1.00 0.00 C ATOM 499 NE ARG A 32 -5.552 14.624 6.822 1.00 0.00 N ATOM 500 CZ ARG A 32 -6.174 15.789 6.676 1.00 0.00 C ATOM 501 NH1 ARG A 32 -7.474 15.885 6.916 1.00 0.00 N ATOM 502 NH2 ARG A 32 -5.494 16.861 6.289 1.00 0.00 N ATOM 0 H ARG A 32 -4.064 9.634 7.608 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.279 11.366 5.518 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.145 11.721 8.399 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.671 13.099 7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.416 12.147 5.695 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.040 11.264 7.074 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.237 13.383 6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.311 13.386 8.329 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.551 14.584 6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.000 15.063 7.214 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.949 16.781 6.803 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.493 16.791 6.103 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.972 17.755 6.177 1.00 0.00 H new ATOM 516 N THR A 33 -1.051 10.754 7.769 1.00 0.00 N ATOM 517 CA THR A 33 0.328 10.991 8.176 1.00 0.00 C ATOM 518 C THR A 33 1.296 10.144 7.357 1.00 0.00 C ATOM 519 O THR A 33 2.377 10.603 6.987 1.00 0.00 O ATOM 520 CB THR A 33 0.534 10.684 9.671 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.250 11.579 10.467 1.00 0.00 O ATOM 522 CG2 THR A 33 2.001 10.810 10.052 1.00 0.00 C ATOM 0 H THR A 33 -1.477 9.927 8.186 1.00 0.00 H new ATOM 0 HA THR A 33 0.533 12.047 7.998 1.00 0.00 H new ATOM 0 HB THR A 33 0.214 9.659 9.857 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.115 11.376 11.416 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.122 10.589 11.112 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.591 10.106 9.465 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.343 11.826 9.852 1.00 0.00 H new ATOM 530 N ILE A 34 0.900 8.907 7.075 1.00 0.00 N ATOM 531 CA ILE A 34 1.732 7.998 6.298 1.00 0.00 C ATOM 532 C ILE A 34 1.768 8.405 4.829 1.00 0.00 C ATOM 533 O ILE A 34 2.751 8.162 4.131 1.00 0.00 O ATOM 534 CB ILE A 34 1.231 6.546 6.405 1.00 0.00 C ATOM 535 CG1 ILE A 34 1.214 6.095 7.867 1.00 0.00 C ATOM 536 CG2 ILE A 34 2.105 5.621 5.571 1.00 0.00 C ATOM 537 CD1 ILE A 34 0.468 4.799 8.092 1.00 0.00 C ATOM 0 H ILE A 34 0.008 8.512 7.373 1.00 0.00 H new ATOM 0 HA ILE A 34 2.738 8.058 6.714 1.00 0.00 H new ATOM 0 HB ILE A 34 0.213 6.500 6.018 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.241 5.979 8.215 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.758 6.877 8.474 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.738 4.598 5.657 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.071 5.932 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.133 5.669 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.497 4.541 9.151 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.569 4.916 7.776 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.937 4.004 7.512 1.00 0.00 H new ATOM 549 N ALA A 35 0.688 9.026 4.367 1.00 0.00 N ATOM 550 CA ALA A 35 0.596 9.471 2.982 1.00 0.00 C ATOM 551 C ALA A 35 1.791 10.340 2.604 1.00 0.00 C ATOM 552 O ALA A 35 2.541 10.037 1.676 1.00 0.00 O ATOM 553 CB ALA A 35 -0.703 10.229 2.755 1.00 0.00 C ATOM 0 H ALA A 35 -0.136 9.232 4.932 1.00 0.00 H new ATOM 0 HA ALA A 35 0.605 8.589 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.757 10.555 1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.548 9.577 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.736 11.099 3.411 1.00 0.00 H new ATOM 559 N PRO A 36 1.973 11.447 3.338 1.00 0.00 N ATOM 560 CA PRO A 36 3.075 12.384 3.098 1.00 0.00 C ATOM 561 C PRO A 36 4.430 11.793 3.474 1.00 0.00 C ATOM 562 O PRO A 36 5.475 12.341 3.124 1.00 0.00 O ATOM 563 CB PRO A 36 2.738 13.569 4.007 1.00 0.00 C ATOM 564 CG PRO A 36 1.901 12.987 5.093 1.00 0.00 C ATOM 565 CD PRO A 36 1.118 11.871 4.460 1.00 0.00 C ATOM 0 HA PRO A 36 3.162 12.649 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.641 14.030 4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.198 14.344 3.463 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.522 12.615 5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.235 13.738 5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.942 11.055 5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.142 12.211 4.115 1.00 0.00 H new ATOM 573 N ILE A 37 4.404 10.673 4.189 1.00 0.00 N ATOM 574 CA ILE A 37 5.631 10.008 4.610 1.00 0.00 C ATOM 575 C ILE A 37 6.111 9.019 3.554 1.00 0.00 C ATOM 576 O ILE A 37 7.263 8.584 3.574 1.00 0.00 O ATOM 577 CB ILE A 37 5.437 9.263 5.944 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.220 10.261 7.084 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.637 8.374 6.233 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.669 9.629 8.343 1.00 0.00 C ATOM 0 H ILE A 37 3.547 10.207 4.489 1.00 0.00 H new ATOM 0 HA ILE A 37 6.382 10.786 4.743 1.00 0.00 H new ATOM 0 HB ILE A 37 4.552 8.632 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.168 10.747 7.316 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.536 11.040 6.749 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.485 7.854 7.179 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.750 7.644 5.432 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.537 8.986 6.296 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.541 10.395 9.108 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.706 9.167 8.127 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.363 8.869 8.703 1.00 0.00 H new ATOM 592 N ILE A 38 5.221 8.669 2.631 1.00 0.00 N ATOM 593 CA ILE A 38 5.555 7.734 1.564 1.00 0.00 C ATOM 594 C ILE A 38 5.585 8.433 0.209 1.00 0.00 C ATOM 595 O ILE A 38 6.444 8.154 -0.626 1.00 0.00 O ATOM 596 CB ILE A 38 4.552 6.566 1.504 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.691 5.682 2.745 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.765 5.750 0.238 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.958 4.364 2.633 1.00 0.00 C ATOM 0 H ILE A 38 4.263 9.019 2.601 1.00 0.00 H new ATOM 0 HA ILE A 38 6.546 7.340 1.789 1.00 0.00 H new ATOM 0 HB ILE A 38 3.541 6.974 1.484 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.748 5.486 2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.315 6.225 3.612 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.049 4.929 0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.620 6.387 -0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.778 5.349 0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.100 3.790 3.548 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.895 4.551 2.484 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.350 3.801 1.786 1.00 0.00 H new ATOM 611 N GLY A 39 4.642 9.346 -0.001 1.00 0.00 N ATOM 612 CA GLY A 39 4.579 10.073 -1.255 1.00 0.00 C ATOM 613 C GLY A 39 3.190 10.064 -1.862 1.00 0.00 C ATOM 614 O GLY A 39 2.804 11.001 -2.560 1.00 0.00 O ATOM 0 H GLY A 39 3.920 9.595 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.893 11.104 -1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.284 9.634 -1.961 1.00 0.00 H new ATOM 618 N ARG A 40 2.437 9.001 -1.596 1.00 0.00 N ATOM 619 CA ARG A 40 1.084 8.873 -2.124 1.00 0.00 C ATOM 620 C ARG A 40 0.069 9.509 -1.178 1.00 0.00 C ATOM 621 O ARG A 40 0.436 10.105 -0.165 1.00 0.00 O ATOM 622 CB ARG A 40 0.737 7.399 -2.344 1.00 0.00 C ATOM 623 CG ARG A 40 1.153 6.873 -3.708 1.00 0.00 C ATOM 624 CD ARG A 40 2.571 6.324 -3.684 1.00 0.00 C ATOM 625 NE ARG A 40 3.569 7.379 -3.838 1.00 0.00 N ATOM 626 CZ ARG A 40 4.793 7.169 -4.309 1.00 0.00 C ATOM 627 NH1 ARG A 40 5.168 5.950 -4.670 1.00 0.00 N ATOM 628 NH2 ARG A 40 5.645 8.180 -4.420 1.00 0.00 N ATOM 0 H ARG A 40 2.741 8.217 -1.019 1.00 0.00 H new ATOM 0 HA ARG A 40 1.043 9.396 -3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.220 6.801 -1.571 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.338 7.266 -2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.464 6.090 -4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.084 7.674 -4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.741 5.799 -2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.690 5.593 -4.483 1.00 0.00 H new ATOM 0 HE ARG A 40 3.312 8.329 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.516 5.170 -4.586 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.109 5.792 -5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.360 9.120 -4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.585 8.018 -4.782 1.00 0.00 H new ATOM 642 N THR A 41 -1.210 9.379 -1.516 1.00 0.00 N ATOM 643 CA THR A 41 -2.278 9.942 -0.700 1.00 0.00 C ATOM 644 C THR A 41 -2.881 8.887 0.220 1.00 0.00 C ATOM 645 O THR A 41 -2.849 7.695 -0.082 1.00 0.00 O ATOM 646 CB THR A 41 -3.394 10.546 -1.573 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.762 9.623 -2.604 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.945 11.858 -2.196 1.00 0.00 C ATOM 0 H THR A 41 -1.531 8.888 -2.350 1.00 0.00 H new ATOM 0 HA THR A 41 -1.832 10.733 -0.097 1.00 0.00 H new ATOM 0 HB THR A 41 -4.257 10.742 -0.936 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.473 10.013 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.750 12.265 -2.808 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.694 12.568 -1.408 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.068 11.683 -2.820 1.00 0.00 H new ATOM 656 N ALA A 42 -3.433 9.334 1.344 1.00 0.00 N ATOM 657 CA ALA A 42 -4.046 8.428 2.307 1.00 0.00 C ATOM 658 C ALA A 42 -4.820 7.320 1.601 1.00 0.00 C ATOM 659 O ALA A 42 -4.549 6.136 1.801 1.00 0.00 O ATOM 660 CB ALA A 42 -4.962 9.198 3.247 1.00 0.00 C ATOM 0 H ALA A 42 -3.468 10.318 1.609 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.251 7.965 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.413 8.509 3.961 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.383 9.950 3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.747 9.688 2.670 1.00 0.00 H new ATOM 666 N ALA A 43 -5.785 7.711 0.775 1.00 0.00 N ATOM 667 CA ALA A 43 -6.598 6.751 0.039 1.00 0.00 C ATOM 668 C ALA A 43 -5.723 5.730 -0.681 1.00 0.00 C ATOM 669 O ALA A 43 -5.995 4.530 -0.642 1.00 0.00 O ATOM 670 CB ALA A 43 -7.497 7.472 -0.954 1.00 0.00 C ATOM 0 H ALA A 43 -6.023 8.687 0.599 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.222 6.216 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.098 6.743 -1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.154 8.158 -0.419 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.884 8.033 -1.659 1.00 0.00 H new ATOM 676 N GLN A 44 -4.674 6.215 -1.337 1.00 0.00 N ATOM 677 CA GLN A 44 -3.761 5.343 -2.067 1.00 0.00 C ATOM 678 C GLN A 44 -3.071 4.365 -1.123 1.00 0.00 C ATOM 679 O GLN A 44 -3.038 3.160 -1.377 1.00 0.00 O ATOM 680 CB GLN A 44 -2.715 6.175 -2.813 1.00 0.00 C ATOM 681 CG GLN A 44 -3.267 6.893 -4.034 1.00 0.00 C ATOM 682 CD GLN A 44 -2.262 7.843 -4.655 1.00 0.00 C ATOM 683 OE1 GLN A 44 -1.200 8.100 -4.088 1.00 0.00 O ATOM 684 NE2 GLN A 44 -2.594 8.372 -5.827 1.00 0.00 N ATOM 0 H GLN A 44 -4.435 7.206 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.344 4.772 -2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.293 6.911 -2.129 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.898 5.523 -3.123 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.572 6.156 -4.777 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.161 7.449 -3.751 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.485 8.131 -6.261 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -1.958 9.019 -6.293 1.00 0.00 H new ATOM 693 N CYS A 45 -2.521 4.889 -0.034 1.00 0.00 N ATOM 694 CA CYS A 45 -1.829 4.062 0.948 1.00 0.00 C ATOM 695 C CYS A 45 -2.743 2.955 1.465 1.00 0.00 C ATOM 696 O CYS A 45 -2.391 1.775 1.423 1.00 0.00 O ATOM 697 CB CYS A 45 -1.338 4.921 2.114 1.00 0.00 C ATOM 698 SG CYS A 45 -0.009 6.066 1.679 1.00 0.00 S ATOM 0 H CYS A 45 -2.541 5.884 0.192 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.970 3.602 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.178 5.491 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.991 4.266 2.913 1.00 0.00 H new ATOM 0 HG CYS A 45 0.619 6.432 2.757 1.00 0.00 H new ATOM 704 N LEU A 46 -3.915 3.343 1.955 1.00 0.00 N ATOM 705 CA LEU A 46 -4.879 2.384 2.482 1.00 0.00 C ATOM 706 C LEU A 46 -5.319 1.402 1.400 1.00 0.00 C ATOM 707 O LEU A 46 -5.200 0.189 1.565 1.00 0.00 O ATOM 708 CB LEU A 46 -6.097 3.115 3.050 1.00 0.00 C ATOM 709 CG LEU A 46 -7.317 2.246 3.361 1.00 0.00 C ATOM 710 CD1 LEU A 46 -6.998 1.258 4.472 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.507 3.114 3.741 1.00 0.00 C ATOM 0 H LEU A 46 -4.221 4.315 1.998 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.395 1.822 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.796 3.624 3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.397 3.886 2.340 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.576 1.682 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.877 0.648 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.175 0.614 4.161 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.713 1.802 5.372 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.366 2.479 3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.260 3.705 4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.750 3.781 2.914 1.00 0.00 H new ATOM 723 N GLU A 47 -5.826 1.938 0.294 1.00 0.00 N ATOM 724 CA GLU A 47 -6.282 1.108 -0.815 1.00 0.00 C ATOM 725 C GLU A 47 -5.206 0.106 -1.223 1.00 0.00 C ATOM 726 O GLU A 47 -5.429 -1.105 -1.202 1.00 0.00 O ATOM 727 CB GLU A 47 -6.660 1.982 -2.013 1.00 0.00 C ATOM 728 CG GLU A 47 -7.662 1.330 -2.950 1.00 0.00 C ATOM 729 CD GLU A 47 -9.099 1.600 -2.548 1.00 0.00 C ATOM 730 OE1 GLU A 47 -9.497 2.783 -2.526 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.826 0.627 -2.256 1.00 0.00 O ATOM 0 H GLU A 47 -5.931 2.941 0.142 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.162 0.556 -0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.074 2.923 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.757 2.226 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.497 1.696 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.490 0.254 -2.968 1.00 0.00 H new ATOM 738 N HIS A 48 -4.037 0.620 -1.595 1.00 0.00 N ATOM 739 CA HIS A 48 -2.926 -0.230 -2.009 1.00 0.00 C ATOM 740 C HIS A 48 -2.588 -1.248 -0.924 1.00 0.00 C ATOM 741 O HIS A 48 -2.546 -2.452 -1.180 1.00 0.00 O ATOM 742 CB HIS A 48 -1.696 0.622 -2.326 1.00 0.00 C ATOM 743 CG HIS A 48 -0.712 -0.059 -3.226 1.00 0.00 C ATOM 744 ND1 HIS A 48 -1.061 -0.618 -4.437 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.618 -0.268 -3.086 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.011 -1.143 -5.003 1.00 0.00 C ATOM 747 NE2 HIS A 48 1.044 -0.944 -4.203 1.00 0.00 N ATOM 0 H HIS A 48 -3.835 1.620 -1.618 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.227 -0.769 -2.907 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -2.019 1.553 -2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.199 0.889 -1.393 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.230 0.040 -2.251 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.039 -1.649 -5.957 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.002 -1.244 -4.385 1.00 0.00 H new ATOM 756 N TYR A 49 -2.346 -0.757 0.286 1.00 0.00 N ATOM 757 CA TYR A 49 -2.008 -1.624 1.409 1.00 0.00 C ATOM 758 C TYR A 49 -2.957 -2.817 1.481 1.00 0.00 C ATOM 759 O TYR A 49 -2.570 -3.950 1.197 1.00 0.00 O ATOM 760 CB TYR A 49 -2.058 -0.839 2.720 1.00 0.00 C ATOM 761 CG TYR A 49 -1.942 -1.708 3.952 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.820 -2.501 4.163 1.00 0.00 C ATOM 763 CD2 TYR A 49 -2.953 -1.738 4.904 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.709 -3.297 5.286 1.00 0.00 C ATOM 765 CE2 TYR A 49 -2.850 -2.530 6.031 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.727 -3.308 6.218 1.00 0.00 C ATOM 767 OH TYR A 49 -1.621 -4.100 7.338 1.00 0.00 O ATOM 0 H TYR A 49 -2.377 0.237 0.515 1.00 0.00 H new ATOM 0 HA TYR A 49 -0.995 -1.997 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.251 -0.106 2.726 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.994 -0.283 2.765 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.021 -2.494 3.436 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.835 -1.131 4.761 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.169 -3.908 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.645 -2.540 6.762 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.422 -3.991 7.893 1.00 0.00 H new ATOM 777 N GLU A 50 -4.203 -2.552 1.863 1.00 0.00 N ATOM 778 CA GLU A 50 -5.208 -3.602 1.973 1.00 0.00 C ATOM 779 C GLU A 50 -5.140 -4.547 0.777 1.00 0.00 C ATOM 780 O GLU A 50 -5.167 -5.768 0.933 1.00 0.00 O ATOM 781 CB GLU A 50 -6.607 -2.992 2.076 1.00 0.00 C ATOM 782 CG GLU A 50 -6.869 -2.289 3.397 1.00 0.00 C ATOM 783 CD GLU A 50 -8.348 -2.156 3.704 1.00 0.00 C ATOM 784 OE1 GLU A 50 -8.986 -1.234 3.154 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.866 -2.972 4.494 1.00 0.00 O ATOM 0 H GLU A 50 -4.540 -1.619 2.101 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.002 -4.173 2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.745 -2.280 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.348 -3.779 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.383 -2.842 4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.416 -1.298 3.373 1.00 0.00 H new ATOM 792 N PHE A 51 -5.051 -3.974 -0.419 1.00 0.00 N ATOM 793 CA PHE A 51 -4.981 -4.763 -1.643 1.00 0.00 C ATOM 794 C PHE A 51 -3.830 -5.763 -1.579 1.00 0.00 C ATOM 795 O PHE A 51 -3.972 -6.917 -1.986 1.00 0.00 O ATOM 796 CB PHE A 51 -4.810 -3.848 -2.857 1.00 0.00 C ATOM 797 CG PHE A 51 -4.373 -4.573 -4.097 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.237 -5.436 -4.752 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.098 -4.392 -4.609 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.839 -6.104 -5.894 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.695 -5.057 -5.751 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.565 -5.916 -6.394 1.00 0.00 C ATOM 0 H PHE A 51 -5.026 -2.965 -0.566 1.00 0.00 H new ATOM 0 HA PHE A 51 -5.915 -5.316 -1.743 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.754 -3.341 -3.056 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.078 -3.076 -2.620 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.234 -5.588 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.412 -3.724 -4.110 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.523 -6.773 -6.395 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.699 -4.905 -6.141 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.250 -6.439 -7.285 1.00 0.00 H new ATOM 812 N LEU A 52 -2.690 -5.312 -1.067 1.00 0.00 N ATOM 813 CA LEU A 52 -1.513 -6.166 -0.950 1.00 0.00 C ATOM 814 C LEU A 52 -1.819 -7.403 -0.110 1.00 0.00 C ATOM 815 O LEU A 52 -1.508 -8.527 -0.506 1.00 0.00 O ATOM 816 CB LEU A 52 -0.353 -5.387 -0.328 1.00 0.00 C ATOM 817 CG LEU A 52 0.178 -4.208 -1.144 1.00 0.00 C ATOM 818 CD1 LEU A 52 1.231 -3.445 -0.357 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.747 -4.692 -2.470 1.00 0.00 C ATOM 0 H LEU A 52 -2.556 -4.360 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.229 -6.490 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.672 -5.015 0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.470 -6.080 -0.150 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.651 -3.531 -1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.597 -2.610 -0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.792 -3.066 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.060 -4.111 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.121 -3.840 -3.038 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.563 -5.389 -2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.035 -5.194 -3.040 1.00 0.00 H new ATOM 831 N LEU A 53 -2.430 -7.188 1.049 1.00 0.00 N ATOM 832 CA LEU A 53 -2.781 -8.285 1.945 1.00 0.00 C ATOM 833 C LEU A 53 -3.512 -9.391 1.191 1.00 0.00 C ATOM 834 O LEU A 53 -3.119 -10.556 1.243 1.00 0.00 O ATOM 835 CB LEU A 53 -3.651 -7.773 3.094 1.00 0.00 C ATOM 836 CG LEU A 53 -2.930 -6.967 4.175 1.00 0.00 C ATOM 837 CD1 LEU A 53 -1.901 -7.831 4.888 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.269 -5.737 3.571 1.00 0.00 C ATOM 0 H LEU A 53 -2.693 -6.264 1.391 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.858 -8.698 2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.443 -7.153 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.133 -8.629 3.568 1.00 0.00 H new ATOM 0 HG LEU A 53 -3.667 -6.637 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.398 -7.241 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.400 -8.681 5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.167 -8.192 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.761 -5.175 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.544 -6.046 2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.028 -5.107 3.107 1.00 0.00 H new ATOM 850 N ASP A 54 -4.576 -9.017 0.488 1.00 0.00 N ATOM 851 CA ASP A 54 -5.361 -9.976 -0.280 1.00 0.00 C ATOM 852 C ASP A 54 -4.533 -10.570 -1.415 1.00 0.00 C ATOM 853 O ASP A 54 -4.509 -11.785 -1.611 1.00 0.00 O ATOM 854 CB ASP A 54 -6.616 -9.307 -0.842 1.00 0.00 C ATOM 855 CG ASP A 54 -7.756 -10.286 -1.038 1.00 0.00 C ATOM 856 OD1 ASP A 54 -7.924 -11.179 -0.181 1.00 0.00 O ATOM 857 OD2 ASP A 54 -8.480 -10.161 -2.048 1.00 0.00 O ATOM 0 H ASP A 54 -4.914 -8.056 0.434 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.659 -10.783 0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.935 -8.514 -0.166 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.377 -8.836 -1.796 1.00 0.00 H new ATOM 862 N LYS A 55 -3.857 -9.705 -2.163 1.00 0.00 N ATOM 863 CA LYS A 55 -3.027 -10.142 -3.279 1.00 0.00 C ATOM 864 C LYS A 55 -2.122 -11.297 -2.865 1.00 0.00 C ATOM 865 O LYS A 55 -1.968 -12.272 -3.599 1.00 0.00 O ATOM 866 CB LYS A 55 -2.181 -8.977 -3.800 1.00 0.00 C ATOM 867 CG LYS A 55 -1.230 -9.369 -4.917 1.00 0.00 C ATOM 868 CD LYS A 55 0.016 -8.499 -4.919 1.00 0.00 C ATOM 869 CE LYS A 55 0.703 -8.512 -6.275 1.00 0.00 C ATOM 870 NZ LYS A 55 1.396 -9.805 -6.534 1.00 0.00 N ATOM 0 H LYS A 55 -3.868 -8.696 -2.016 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.686 -10.488 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.844 -8.189 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.606 -8.559 -2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.945 -10.415 -4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.738 -9.280 -5.877 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.253 -7.476 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.709 -8.853 -4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.034 -8.332 -7.057 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.425 -7.697 -6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.852 -9.774 -7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.117 -9.965 -5.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.703 -10.580 -6.513 1.00 0.00 H new ATOM 884 N ALA A 56 -1.525 -11.180 -1.683 1.00 0.00 N ATOM 885 CA ALA A 56 -0.637 -12.216 -1.170 1.00 0.00 C ATOM 886 C ALA A 56 -1.395 -13.518 -0.930 1.00 0.00 C ATOM 887 O ALA A 56 -0.912 -14.599 -1.268 1.00 0.00 O ATOM 888 CB ALA A 56 0.033 -11.749 0.114 1.00 0.00 C ATOM 0 H ALA A 56 -1.640 -10.378 -1.063 1.00 0.00 H new ATOM 0 HA ALA A 56 0.132 -12.405 -1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.693 -12.533 0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.615 -10.849 -0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.728 -11.530 0.863 1.00 0.00 H new