USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.11) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 123:sc= 0.916 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc=-0.00185 X(o=-0.0019,f=0) USER MOD Single : A 43 CYS SG : rot -111:sc= -1.14 USER MOD Single : A 49 ASN : amide:sc= -0.884 K(o=-0.88,f=-0.21) USER MOD Single : A 51 ASN : amide:sc= -8.01! K(o=-8!,f=-2.7) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 63 GLN : amide:sc= -3.98! C(o=-4!,f=-6.2!) USER MOD Single : A 69 SER OG : rot 180:sc= 0.00338 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -1.1 K(o=-1.1,f=-7.4!) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.009 -7.732 3.608 1.00 0.00 N ATOM 219 CA TYR A 17 0.926 -6.507 2.822 1.00 0.00 C ATOM 220 C TYR A 17 -0.380 -6.454 2.035 1.00 0.00 C ATOM 221 O TYR A 17 -0.687 -7.357 1.258 1.00 0.00 O ATOM 222 CB TYR A 17 2.115 -6.408 1.866 1.00 0.00 C ATOM 223 CG TYR A 17 3.423 -6.091 2.557 1.00 0.00 C ATOM 224 CD1 TYR A 17 3.738 -4.787 2.922 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.341 -7.092 2.844 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.932 -4.492 3.553 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.535 -6.806 3.477 1.00 0.00 C ATOM 228 CZ TYR A 17 5.826 -5.504 3.828 1.00 0.00 C ATOM 229 OH TYR A 17 7.016 -5.215 4.456 1.00 0.00 O ATOM 0 HA TYR A 17 0.950 -5.661 3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.217 -7.350 1.328 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.910 -5.637 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.039 -3.992 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.118 -8.112 2.568 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.163 -3.474 3.829 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.237 -7.597 3.696 1.00 0.00 H new ATOM 0 HH TYR A 17 7.531 -6.040 4.577 1.00 0.00 H new ATOM 239 N GLY A 18 -1.145 -5.385 2.241 1.00 0.00 N ATOM 240 CA GLY A 18 -2.408 -5.232 1.543 1.00 0.00 C ATOM 241 C GLY A 18 -2.224 -4.971 0.061 1.00 0.00 C ATOM 242 O GLY A 18 -1.117 -5.092 -0.463 1.00 0.00 O ATOM 0 H GLY A 18 -0.912 -4.623 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.006 -6.133 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.967 -4.409 1.987 1.00 0.00 H new ATOM 246 N GLU A 19 -3.311 -4.614 -0.615 1.00 0.00 N ATOM 247 CA GLU A 19 -3.264 -4.339 -2.046 1.00 0.00 C ATOM 248 C GLU A 19 -4.271 -3.256 -2.425 1.00 0.00 C ATOM 249 O GLU A 19 -5.463 -3.378 -2.149 1.00 0.00 O ATOM 250 CB GLU A 19 -3.546 -5.614 -2.843 1.00 0.00 C ATOM 251 CG GLU A 19 -3.412 -5.435 -4.345 1.00 0.00 C ATOM 252 CD GLU A 19 -3.487 -6.750 -5.098 1.00 0.00 C ATOM 253 OE1 GLU A 19 -4.163 -7.677 -4.606 1.00 0.00 O ATOM 254 OE2 GLU A 19 -2.869 -6.851 -6.179 1.00 0.00 O ATOM 0 H GLU A 19 -4.235 -4.508 -0.195 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.263 -3.982 -2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.860 -6.396 -2.516 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.555 -5.959 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.201 -4.772 -4.700 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.462 -4.948 -4.566 1.00 0.00 H new ATOM 261 N ALA A 20 -3.779 -2.197 -3.059 1.00 0.00 N ATOM 262 CA ALA A 20 -4.634 -1.092 -3.477 1.00 0.00 C ATOM 263 C ALA A 20 -4.464 -0.800 -4.964 1.00 0.00 C ATOM 264 O ALA A 20 -3.409 -1.060 -5.542 1.00 0.00 O ATOM 265 CB ALA A 20 -4.332 0.151 -2.655 1.00 0.00 C ATOM 0 H ALA A 20 -2.793 -2.081 -3.295 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.671 -1.383 -3.306 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.978 0.967 -2.979 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.512 -0.058 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.289 0.436 -2.796 1.00 0.00 H new ATOM 271 N VAL A 21 -5.511 -0.257 -5.579 1.00 0.00 N ATOM 272 CA VAL A 21 -5.477 0.071 -7.000 1.00 0.00 C ATOM 273 C VAL A 21 -5.864 1.526 -7.237 1.00 0.00 C ATOM 274 O VAL A 21 -6.967 1.950 -6.892 1.00 0.00 O ATOM 275 CB VAL A 21 -6.421 -0.838 -7.808 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.454 -0.411 -9.268 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.998 -2.294 -7.681 1.00 0.00 C ATOM 0 H VAL A 21 -6.392 -0.035 -5.116 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.453 -0.089 -7.338 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.427 -0.739 -7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.126 -1.065 -9.823 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.808 0.618 -9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.451 -0.479 -9.690 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.677 -2.922 -8.259 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.983 -2.412 -8.060 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.031 -2.592 -6.633 1.00 0.00 H new ATOM 287 N ALA A 22 -4.949 2.287 -7.827 1.00 0.00 N ATOM 288 CA ALA A 22 -5.195 3.696 -8.113 1.00 0.00 C ATOM 289 C ALA A 22 -6.405 3.868 -9.026 1.00 0.00 C ATOM 290 O ALA A 22 -6.407 3.393 -10.162 1.00 0.00 O ATOM 291 CB ALA A 22 -3.963 4.331 -8.741 1.00 0.00 C ATOM 0 H ALA A 22 -4.030 1.952 -8.117 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.409 4.200 -7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.162 5.382 -8.949 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.121 4.250 -8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.723 3.816 -9.671 1.00 0.00 H new ATOM 297 N GLN A 23 -7.429 4.547 -8.522 1.00 0.00 N ATOM 298 CA GLN A 23 -8.645 4.779 -9.293 1.00 0.00 C ATOM 299 C GLN A 23 -8.584 6.122 -10.015 1.00 0.00 C ATOM 300 O GLN A 23 -8.974 6.231 -11.178 1.00 0.00 O ATOM 301 CB GLN A 23 -9.871 4.733 -8.380 1.00 0.00 C ATOM 302 CG GLN A 23 -10.250 3.328 -7.942 1.00 0.00 C ATOM 303 CD GLN A 23 -10.759 2.476 -9.088 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.941 2.521 -9.432 1.00 0.00 O ATOM 305 NE2 GLN A 23 -9.869 1.695 -9.687 1.00 0.00 N ATOM 0 H GLN A 23 -7.442 4.946 -7.584 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.727 3.989 -10.039 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.678 5.341 -7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.717 5.184 -8.899 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.382 2.845 -7.493 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -11.017 3.387 -7.170 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.900 1.689 -9.369 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.154 1.100 -10.465 1.00 0.00 H new ATOM 314 N TYR A 24 -8.092 7.140 -9.318 1.00 0.00 N ATOM 315 CA TYR A 24 -7.983 8.476 -9.891 1.00 0.00 C ATOM 316 C TYR A 24 -6.547 8.988 -9.812 1.00 0.00 C ATOM 317 O TYR A 24 -5.896 8.886 -8.772 1.00 0.00 O ATOM 318 CB TYR A 24 -8.921 9.443 -9.167 1.00 0.00 C ATOM 319 CG TYR A 24 -10.340 8.935 -9.046 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.688 8.016 -8.064 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.332 9.373 -9.913 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.983 7.548 -7.951 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.630 8.913 -9.807 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.950 7.999 -8.824 1.00 0.00 C ATOM 325 OH TYR A 24 -14.242 7.536 -8.714 1.00 0.00 O ATOM 0 H TYR A 24 -7.762 7.065 -8.356 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.272 8.417 -10.940 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.528 9.639 -8.169 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.929 10.395 -9.699 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.934 7.661 -7.377 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -11.084 10.087 -10.685 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.236 6.833 -7.183 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.389 9.266 -10.489 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.799 7.953 -9.404 1.00 0.00 H new ATOM 335 N THR A 25 -6.061 9.539 -10.919 1.00 0.00 N ATOM 336 CA THR A 25 -4.703 10.066 -10.977 1.00 0.00 C ATOM 337 C THR A 25 -4.524 11.230 -10.012 1.00 0.00 C ATOM 338 O THR A 25 -5.275 12.206 -10.053 1.00 0.00 O ATOM 339 CB THR A 25 -4.342 10.533 -12.401 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.640 9.499 -13.346 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.870 10.901 -12.492 1.00 0.00 C ATOM 0 H THR A 25 -6.587 9.632 -11.788 1.00 0.00 H new ATOM 0 HA THR A 25 -4.036 9.254 -10.689 1.00 0.00 H new ATOM 0 HB THR A 25 -4.936 11.417 -12.631 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.409 9.804 -14.248 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.639 11.227 -13.506 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.653 11.708 -11.792 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.262 10.032 -12.243 1.00 0.00 H new ATOM 349 N PHE A 26 -3.524 11.124 -9.143 1.00 0.00 N ATOM 350 CA PHE A 26 -3.246 12.170 -8.166 1.00 0.00 C ATOM 351 C PHE A 26 -2.062 13.026 -8.607 1.00 0.00 C ATOM 352 O PHE A 26 -1.264 12.616 -9.450 1.00 0.00 O ATOM 353 CB PHE A 26 -2.962 11.554 -6.794 1.00 0.00 C ATOM 354 CG PHE A 26 -2.583 12.564 -5.749 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.547 13.361 -5.154 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.261 12.718 -5.363 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.200 14.292 -4.193 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.908 13.647 -4.403 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.880 14.434 -3.817 1.00 0.00 C ATOM 0 H PHE A 26 -2.893 10.324 -9.096 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.126 12.809 -8.094 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.846 11.011 -6.459 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.158 10.825 -6.892 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.582 13.254 -5.444 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.497 12.105 -5.818 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.961 14.908 -3.737 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.126 13.758 -4.111 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.607 15.160 -3.065 1.00 0.00 H new ATOM 369 N LYS A 27 -1.953 14.218 -8.029 1.00 0.00 N ATOM 370 CA LYS A 27 -0.867 15.133 -8.360 1.00 0.00 C ATOM 371 C LYS A 27 -0.191 15.653 -7.095 1.00 0.00 C ATOM 372 O LYS A 27 -0.812 16.336 -6.283 1.00 0.00 O ATOM 373 CB LYS A 27 -1.395 16.306 -9.188 1.00 0.00 C ATOM 374 CG LYS A 27 -0.328 17.323 -9.552 1.00 0.00 C ATOM 375 CD LYS A 27 -0.929 18.696 -9.805 1.00 0.00 C ATOM 376 CE LYS A 27 -1.359 18.857 -11.255 1.00 0.00 C ATOM 377 NZ LYS A 27 -0.204 19.157 -12.146 1.00 0.00 N ATOM 0 H LYS A 27 -2.604 14.573 -7.329 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.130 14.586 -8.947 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.845 15.920 -10.103 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.187 16.806 -8.630 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.404 17.388 -8.747 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.206 16.989 -10.442 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.788 18.845 -9.151 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.200 19.466 -9.553 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.850 17.944 -11.592 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.093 19.659 -11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.539 19.259 -13.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.249 20.042 -11.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.485 18.380 -12.095 1.00 0.00 H new ATOM 391 N GLY A 28 1.089 15.326 -6.937 1.00 0.00 N ATOM 392 CA GLY A 28 1.829 15.770 -5.770 1.00 0.00 C ATOM 393 C GLY A 28 3.329 15.692 -5.971 1.00 0.00 C ATOM 394 O GLY A 28 3.808 14.987 -6.860 1.00 0.00 O ATOM 0 H GLY A 28 1.626 14.762 -7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.550 16.797 -5.536 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.548 15.160 -4.912 1.00 0.00 H new ATOM 398 N ASP A 29 4.074 16.419 -5.145 1.00 0.00 N ATOM 399 CA ASP A 29 5.529 16.428 -5.236 1.00 0.00 C ATOM 400 C ASP A 29 6.160 16.255 -3.858 1.00 0.00 C ATOM 401 O ASP A 29 7.212 15.627 -3.720 1.00 0.00 O ATOM 402 CB ASP A 29 6.013 17.733 -5.871 1.00 0.00 C ATOM 403 CG ASP A 29 6.120 17.638 -7.380 1.00 0.00 C ATOM 404 OD1 ASP A 29 5.071 17.494 -8.042 1.00 0.00 O ATOM 405 OD2 ASP A 29 7.253 17.706 -7.899 1.00 0.00 O ATOM 0 H ASP A 29 3.694 17.009 -4.405 1.00 0.00 H new ATOM 0 HA ASP A 29 5.835 15.591 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.326 18.538 -5.608 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.986 17.996 -5.457 1.00 0.00 H new ATOM 410 N LEU A 30 5.514 16.815 -2.842 1.00 0.00 N ATOM 411 CA LEU A 30 6.014 16.723 -1.474 1.00 0.00 C ATOM 412 C LEU A 30 6.222 15.267 -1.067 1.00 0.00 C ATOM 413 O LEU A 30 5.530 14.373 -1.552 1.00 0.00 O ATOM 414 CB LEU A 30 5.040 17.400 -0.508 1.00 0.00 C ATOM 415 CG LEU A 30 4.641 18.836 -0.853 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.456 19.277 -0.008 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.819 19.777 -0.656 1.00 0.00 C ATOM 0 H LEU A 30 4.643 17.337 -2.939 1.00 0.00 H new ATOM 0 HA LEU A 30 6.975 17.235 -1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.134 16.796 -0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.485 17.397 0.487 1.00 0.00 H new ATOM 0 HG LEU A 30 4.346 18.870 -1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.186 20.301 -0.267 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.608 18.619 -0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.723 19.228 1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.518 20.794 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.144 19.740 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.640 19.472 -1.304 1.00 0.00 H new ATOM 429 N GLU A 31 7.180 15.040 -0.173 1.00 0.00 N ATOM 430 CA GLU A 31 7.477 13.693 0.299 1.00 0.00 C ATOM 431 C GLU A 31 6.195 12.896 0.516 1.00 0.00 C ATOM 432 O GLU A 31 5.888 11.975 -0.241 1.00 0.00 O ATOM 433 CB GLU A 31 8.281 13.751 1.601 1.00 0.00 C ATOM 434 CG GLU A 31 9.784 13.805 1.386 1.00 0.00 C ATOM 435 CD GLU A 31 10.181 14.747 0.266 1.00 0.00 C ATOM 436 OE1 GLU A 31 10.135 14.326 -0.908 1.00 0.00 O ATOM 437 OE2 GLU A 31 10.536 15.906 0.566 1.00 0.00 O ATOM 0 H GLU A 31 7.762 15.770 0.238 1.00 0.00 H new ATOM 0 HA GLU A 31 8.070 13.191 -0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.972 14.628 2.170 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.040 12.877 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.268 14.121 2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.151 12.804 1.160 1.00 0.00 H new ATOM 444 N VAL A 32 5.448 13.257 1.554 1.00 0.00 N ATOM 445 CA VAL A 32 4.197 12.578 1.872 1.00 0.00 C ATOM 446 C VAL A 32 3.279 12.523 0.656 1.00 0.00 C ATOM 447 O VAL A 32 2.524 11.567 0.479 1.00 0.00 O ATOM 448 CB VAL A 32 3.459 13.273 3.031 1.00 0.00 C ATOM 449 CG1 VAL A 32 4.284 13.208 4.306 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.137 14.715 2.667 1.00 0.00 C ATOM 0 H VAL A 32 5.688 14.017 2.190 1.00 0.00 H new ATOM 0 HA VAL A 32 4.455 11.563 2.175 1.00 0.00 H new ATOM 0 HB VAL A 32 2.520 12.748 3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.746 13.704 5.113 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.459 12.166 4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.240 13.707 4.147 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.615 15.192 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.062 15.254 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.502 14.734 1.781 1.00 0.00 H new ATOM 460 N GLU A 33 3.347 13.556 -0.177 1.00 0.00 N ATOM 461 CA GLU A 33 2.520 13.626 -1.377 1.00 0.00 C ATOM 462 C GLU A 33 3.079 12.729 -2.476 1.00 0.00 C ATOM 463 O GLU A 33 3.973 13.127 -3.224 1.00 0.00 O ATOM 464 CB GLU A 33 2.429 15.069 -1.877 1.00 0.00 C ATOM 465 CG GLU A 33 1.630 15.982 -0.962 1.00 0.00 C ATOM 466 CD GLU A 33 1.386 17.349 -1.570 1.00 0.00 C ATOM 467 OE1 GLU A 33 2.162 17.747 -2.465 1.00 0.00 O ATOM 468 OE2 GLU A 33 0.420 18.021 -1.153 1.00 0.00 O ATOM 0 H GLU A 33 3.966 14.356 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 33 1.521 13.275 -1.120 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.436 15.470 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.974 15.073 -2.868 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.672 15.514 -0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.161 16.098 -0.017 1.00 0.00 H new ATOM 475 N LEU A 34 2.549 11.514 -2.567 1.00 0.00 N ATOM 476 CA LEU A 34 2.995 10.558 -3.576 1.00 0.00 C ATOM 477 C LEU A 34 2.033 10.526 -4.759 1.00 0.00 C ATOM 478 O LEU A 34 0.829 10.337 -4.588 1.00 0.00 O ATOM 479 CB LEU A 34 3.115 9.162 -2.964 1.00 0.00 C ATOM 480 CG LEU A 34 3.457 8.031 -3.935 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.950 8.009 -4.224 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.000 6.691 -3.376 1.00 0.00 C ATOM 0 H LEU A 34 1.810 11.167 -1.955 1.00 0.00 H new ATOM 0 HA LEU A 34 3.973 10.876 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.880 9.192 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.172 8.920 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 34 2.929 8.210 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.175 7.198 -4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.249 8.959 -4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.498 7.855 -3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.252 5.898 -4.080 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.499 6.504 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.921 6.710 -3.221 1.00 0.00 H new ATOM 494 N SER A 35 2.574 10.711 -5.960 1.00 0.00 N ATOM 495 CA SER A 35 1.764 10.705 -7.171 1.00 0.00 C ATOM 496 C SER A 35 1.742 9.317 -7.804 1.00 0.00 C ATOM 497 O SER A 35 2.706 8.559 -7.699 1.00 0.00 O ATOM 498 CB SER A 35 2.302 11.726 -8.176 1.00 0.00 C ATOM 499 OG SER A 35 2.438 13.005 -7.580 1.00 0.00 O ATOM 0 H SER A 35 3.569 10.867 -6.119 1.00 0.00 H new ATOM 0 HA SER A 35 0.745 10.977 -6.897 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.268 11.393 -8.555 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.629 11.789 -9.031 1.00 0.00 H new ATOM 0 HG SER A 35 3.366 13.309 -7.666 1.00 0.00 H new ATOM 505 N PHE A 36 0.633 8.990 -8.460 1.00 0.00 N ATOM 506 CA PHE A 36 0.483 7.692 -9.108 1.00 0.00 C ATOM 507 C PHE A 36 -0.572 7.753 -10.209 1.00 0.00 C ATOM 508 O PHE A 36 -1.535 8.515 -10.119 1.00 0.00 O ATOM 509 CB PHE A 36 0.103 6.625 -8.080 1.00 0.00 C ATOM 510 CG PHE A 36 -1.005 7.048 -7.158 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.317 7.085 -7.601 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.734 7.410 -5.849 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.339 7.474 -6.757 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.752 7.800 -4.998 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.056 7.833 -5.453 1.00 0.00 C ATOM 0 H PHE A 36 -0.174 9.606 -8.557 1.00 0.00 H new ATOM 0 HA PHE A 36 1.439 7.427 -9.559 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.198 5.718 -8.604 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.982 6.374 -7.487 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.544 6.806 -8.619 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.284 7.387 -5.489 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.357 7.498 -7.116 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.528 8.078 -3.979 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.853 8.139 -4.791 1.00 0.00 H new ATOM 525 N ARG A 37 -0.382 6.945 -11.247 1.00 0.00 N ATOM 526 CA ARG A 37 -1.316 6.908 -12.366 1.00 0.00 C ATOM 527 C ARG A 37 -2.320 5.770 -12.199 1.00 0.00 C ATOM 528 O ARG A 37 -1.949 4.644 -11.866 1.00 0.00 O ATOM 529 CB ARG A 37 -0.558 6.744 -13.685 1.00 0.00 C ATOM 530 CG ARG A 37 0.132 8.016 -14.152 1.00 0.00 C ATOM 531 CD ARG A 37 0.602 7.896 -15.593 1.00 0.00 C ATOM 532 NE ARG A 37 1.378 9.061 -16.014 1.00 0.00 N ATOM 533 CZ ARG A 37 1.746 9.283 -17.271 1.00 0.00 C ATOM 534 NH1 ARG A 37 1.412 8.426 -18.224 1.00 0.00 N ATOM 535 NH2 ARG A 37 2.451 10.366 -17.574 1.00 0.00 N ATOM 0 H ARG A 37 0.409 6.308 -11.336 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.862 7.851 -12.383 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.187 5.957 -13.571 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.254 6.414 -14.456 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.554 8.858 -14.060 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.984 8.227 -13.506 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.209 6.997 -15.703 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.262 7.780 -16.248 1.00 0.00 H new ATOM 0 HE ARG A 37 1.652 9.740 -15.304 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.871 7.593 -17.994 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.696 8.599 -19.188 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.710 11.027 -16.842 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.734 10.537 -18.539 1.00 0.00 H new ATOM 549 N LYS A 38 -3.592 6.071 -12.434 1.00 0.00 N ATOM 550 CA LYS A 38 -4.650 5.075 -12.311 1.00 0.00 C ATOM 551 C LYS A 38 -4.227 3.752 -12.940 1.00 0.00 C ATOM 552 O LYS A 38 -3.840 3.703 -14.106 1.00 0.00 O ATOM 553 CB LYS A 38 -5.934 5.580 -12.975 1.00 0.00 C ATOM 554 CG LYS A 38 -7.035 4.537 -13.040 1.00 0.00 C ATOM 555 CD LYS A 38 -8.224 5.031 -13.846 1.00 0.00 C ATOM 556 CE LYS A 38 -9.407 4.080 -13.736 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.336 2.989 -14.746 1.00 0.00 N ATOM 0 H LYS A 38 -3.916 6.998 -12.711 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.837 4.910 -11.250 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.299 6.448 -12.427 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.703 5.916 -13.986 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.645 3.623 -13.488 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.358 4.285 -12.030 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.517 6.020 -13.494 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.937 5.137 -14.892 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.434 3.648 -12.736 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.335 4.637 -13.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.159 2.362 -14.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.336 3.400 -15.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.463 2.441 -14.605 1.00 0.00 H new ATOM 571 N GLY A 39 -4.304 2.678 -12.157 1.00 0.00 N ATOM 572 CA GLY A 39 -3.927 1.370 -12.656 1.00 0.00 C ATOM 573 C GLY A 39 -2.748 0.782 -11.907 1.00 0.00 C ATOM 574 O GLY A 39 -2.717 -0.416 -11.627 1.00 0.00 O ATOM 0 H GLY A 39 -4.621 2.692 -11.187 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.778 0.694 -12.575 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.680 1.446 -13.715 1.00 0.00 H new ATOM 578 N GLU A 40 -1.774 1.626 -11.584 1.00 0.00 N ATOM 579 CA GLU A 40 -0.584 1.182 -10.865 1.00 0.00 C ATOM 580 C GLU A 40 -0.968 0.411 -9.606 1.00 0.00 C ATOM 581 O GLU A 40 -2.005 0.671 -8.997 1.00 0.00 O ATOM 582 CB GLU A 40 0.293 2.380 -10.496 1.00 0.00 C ATOM 583 CG GLU A 40 1.224 2.819 -11.613 1.00 0.00 C ATOM 584 CD GLU A 40 2.487 1.983 -11.684 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.387 0.783 -12.015 1.00 0.00 O ATOM 586 OE2 GLU A 40 3.576 2.528 -11.406 1.00 0.00 O ATOM 0 H GLU A 40 -1.785 2.621 -11.808 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.020 0.518 -11.520 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.348 3.217 -10.218 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.887 2.128 -9.617 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.697 2.756 -12.565 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.493 3.865 -11.466 1.00 0.00 H new ATOM 593 N HIS A 41 -0.122 -0.541 -9.221 1.00 0.00 N ATOM 594 CA HIS A 41 -0.371 -1.351 -8.035 1.00 0.00 C ATOM 595 C HIS A 41 0.496 -0.885 -6.868 1.00 0.00 C ATOM 596 O HIS A 41 1.703 -1.127 -6.844 1.00 0.00 O ATOM 597 CB HIS A 41 -0.097 -2.825 -8.331 1.00 0.00 C ATOM 598 CG HIS A 41 -1.293 -3.564 -8.848 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.525 -4.898 -8.587 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.328 -3.146 -9.614 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.650 -5.270 -9.171 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.158 -4.225 -9.801 1.00 0.00 N ATOM 0 H HIS A 41 0.741 -0.769 -9.714 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.419 -1.233 -7.758 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.708 -2.897 -9.062 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.255 -3.311 -7.421 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.474 -2.150 -10.005 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.081 -6.260 -9.139 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.025 -4.220 -10.338 1.00 0.00 H new ATOM 611 N ILE A 42 -0.128 -0.217 -5.903 1.00 0.00 N ATOM 612 CA ILE A 42 0.586 0.282 -4.735 1.00 0.00 C ATOM 613 C ILE A 42 0.432 -0.667 -3.551 1.00 0.00 C ATOM 614 O ILE A 42 -0.684 -0.994 -3.145 1.00 0.00 O ATOM 615 CB ILE A 42 0.089 1.681 -4.325 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.242 2.661 -5.491 1.00 0.00 C ATOM 617 CG2 ILE A 42 0.849 2.177 -3.105 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.712 3.833 -5.423 1.00 0.00 C ATOM 0 H ILE A 42 -1.127 -0.009 -5.908 1.00 0.00 H new ATOM 0 HA ILE A 42 1.638 0.347 -5.012 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.968 1.614 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.265 3.036 -5.508 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.083 2.127 -6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.486 3.167 -2.828 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.694 1.488 -2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.913 2.232 -3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.548 4.486 -6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.739 3.468 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.538 4.391 -4.503 1.00 0.00 H new ATOM 630 N CYS A 43 1.559 -1.104 -3.000 1.00 0.00 N ATOM 631 CA CYS A 43 1.550 -2.014 -1.861 1.00 0.00 C ATOM 632 C CYS A 43 1.303 -1.256 -0.560 1.00 0.00 C ATOM 633 O CYS A 43 1.990 -0.279 -0.258 1.00 0.00 O ATOM 634 CB CYS A 43 2.876 -2.774 -1.778 1.00 0.00 C ATOM 635 SG CYS A 43 2.735 -4.424 -1.054 1.00 0.00 S ATOM 0 H CYS A 43 2.490 -0.843 -3.324 1.00 0.00 H new ATOM 0 HA CYS A 43 0.738 -2.727 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.295 -2.863 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.582 -2.189 -1.188 1.00 0.00 H new ATOM 0 HG CYS A 43 3.322 -4.441 0.106 1.00 0.00 H new ATOM 641 N LEU A 44 0.317 -1.710 0.205 1.00 0.00 N ATOM 642 CA LEU A 44 -0.023 -1.075 1.473 1.00 0.00 C ATOM 643 C LEU A 44 0.872 -1.586 2.596 1.00 0.00 C ATOM 644 O LEU A 44 0.599 -2.626 3.196 1.00 0.00 O ATOM 645 CB LEU A 44 -1.491 -1.331 1.817 1.00 0.00 C ATOM 646 CG LEU A 44 -2.521 -0.750 0.848 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.906 -1.300 1.147 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.520 0.770 0.919 1.00 0.00 C ATOM 0 H LEU A 44 -0.262 -2.516 -0.031 1.00 0.00 H new ATOM 0 HA LEU A 44 0.137 -0.002 1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.646 -2.408 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.687 -0.925 2.809 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.248 -1.047 -0.165 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.625 -0.875 0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.897 -2.385 1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.191 -1.035 2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.259 1.167 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.768 1.087 1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.532 1.146 0.653 1.00 0.00 H new ATOM 660 N ILE A 45 1.941 -0.848 2.878 1.00 0.00 N ATOM 661 CA ILE A 45 2.873 -1.226 3.931 1.00 0.00 C ATOM 662 C ILE A 45 2.248 -1.044 5.311 1.00 0.00 C ATOM 663 O ILE A 45 1.950 -2.018 6.001 1.00 0.00 O ATOM 664 CB ILE A 45 4.172 -0.401 3.856 1.00 0.00 C ATOM 665 CG1 ILE A 45 4.883 -0.648 2.524 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.086 -0.745 5.022 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.707 0.529 2.051 1.00 0.00 C ATOM 0 H ILE A 45 2.182 0.015 2.391 1.00 0.00 H new ATOM 0 HA ILE A 45 3.111 -2.279 3.778 1.00 0.00 H new ATOM 0 HB ILE A 45 3.917 0.657 3.919 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.532 -1.518 2.624 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.140 -0.890 1.764 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.999 -0.154 4.955 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.578 -0.523 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.336 -1.805 4.987 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.182 0.282 1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.060 1.396 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.473 0.758 2.792 1.00 0.00 H new ATOM 679 N ARG A 46 2.051 0.210 5.705 1.00 0.00 N ATOM 680 CA ARG A 46 1.461 0.520 7.001 1.00 0.00 C ATOM 681 C ARG A 46 0.449 1.655 6.880 1.00 0.00 C ATOM 682 O ARG A 46 0.581 2.529 6.023 1.00 0.00 O ATOM 683 CB ARG A 46 2.551 0.898 8.005 1.00 0.00 C ATOM 684 CG ARG A 46 3.118 -0.290 8.766 1.00 0.00 C ATOM 685 CD ARG A 46 4.276 0.122 9.660 1.00 0.00 C ATOM 686 NE ARG A 46 3.868 1.095 10.671 1.00 0.00 N ATOM 687 CZ ARG A 46 4.635 1.457 11.694 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.842 0.929 11.842 1.00 0.00 N ATOM 689 NH2 ARG A 46 4.193 2.349 12.572 1.00 0.00 N ATOM 0 H ARG A 46 2.292 1.028 5.145 1.00 0.00 H new ATOM 0 HA ARG A 46 0.942 -0.370 7.358 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.361 1.400 7.477 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.143 1.614 8.718 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.333 -0.744 9.371 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.455 -1.049 8.060 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.687 -0.760 10.151 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.073 0.547 9.049 1.00 0.00 H new ATOM 0 HE ARG A 46 2.944 1.519 10.587 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.184 0.243 11.170 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.428 1.209 12.628 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.265 2.757 12.461 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.782 2.627 13.357 1.00 0.00 H new ATOM 703 N LYS A 47 -0.560 1.636 7.743 1.00 0.00 N ATOM 704 CA LYS A 47 -1.594 2.664 7.736 1.00 0.00 C ATOM 705 C LYS A 47 -1.137 3.902 8.502 1.00 0.00 C ATOM 706 O LYS A 47 -0.805 3.824 9.685 1.00 0.00 O ATOM 707 CB LYS A 47 -2.887 2.121 8.348 1.00 0.00 C ATOM 708 CG LYS A 47 -4.143 2.768 7.790 1.00 0.00 C ATOM 709 CD LYS A 47 -5.397 2.067 8.285 1.00 0.00 C ATOM 710 CE LYS A 47 -6.647 2.875 7.970 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.891 2.127 8.303 1.00 0.00 N ATOM 0 H LYS A 47 -0.684 0.919 8.458 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.781 2.948 6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.936 1.046 8.178 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.860 2.272 9.427 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.173 3.818 8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.115 2.740 6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.472 1.083 7.822 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.326 1.909 9.361 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.625 3.810 8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.653 3.137 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.720 2.712 8.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.925 1.247 7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.898 1.899 9.318 1.00 0.00 H new ATOM 725 N VAL A 48 -1.124 5.043 7.820 1.00 0.00 N ATOM 726 CA VAL A 48 -0.711 6.297 8.438 1.00 0.00 C ATOM 727 C VAL A 48 -1.834 6.890 9.282 1.00 0.00 C ATOM 728 O VAL A 48 -1.606 7.353 10.399 1.00 0.00 O ATOM 729 CB VAL A 48 -0.279 7.328 7.379 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.401 7.569 6.380 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.141 8.630 8.044 1.00 0.00 C ATOM 0 H VAL A 48 -1.395 5.125 6.840 1.00 0.00 H new ATOM 0 HA VAL A 48 0.140 6.069 9.080 1.00 0.00 H new ATOM 0 HB VAL A 48 0.579 6.929 6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.078 8.300 5.639 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.651 6.633 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.279 7.947 6.903 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.443 9.347 7.281 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.697 9.035 8.612 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.978 8.442 8.717 1.00 0.00 H new ATOM 741 N ASN A 49 -3.047 6.873 8.740 1.00 0.00 N ATOM 742 CA ASN A 49 -4.206 7.409 9.442 1.00 0.00 C ATOM 743 C ASN A 49 -5.447 6.565 9.169 1.00 0.00 C ATOM 744 O ASN A 49 -5.412 5.636 8.363 1.00 0.00 O ATOM 745 CB ASN A 49 -4.459 8.859 9.021 1.00 0.00 C ATOM 746 CG ASN A 49 -3.460 9.821 9.634 1.00 0.00 C ATOM 747 OD1 ASN A 49 -3.417 9.996 10.852 1.00 0.00 O ATOM 748 ND2 ASN A 49 -2.652 10.452 8.790 1.00 0.00 N ATOM 0 H ASN A 49 -3.253 6.493 7.816 1.00 0.00 H new ATOM 0 HA ASN A 49 -3.996 7.379 10.511 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.411 8.933 7.935 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.467 9.150 9.316 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.960 11.113 9.144 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.723 10.276 7.788 1.00 0.00 H new ATOM 755 N GLU A 50 -6.542 6.895 9.846 1.00 0.00 N ATOM 756 CA GLU A 50 -7.794 6.167 9.675 1.00 0.00 C ATOM 757 C GLU A 50 -8.265 6.225 8.225 1.00 0.00 C ATOM 758 O GLU A 50 -9.136 5.461 7.812 1.00 0.00 O ATOM 759 CB GLU A 50 -8.873 6.739 10.597 1.00 0.00 C ATOM 760 CG GLU A 50 -9.031 8.247 10.486 1.00 0.00 C ATOM 761 CD GLU A 50 -10.057 8.650 9.445 1.00 0.00 C ATOM 762 OE1 GLU A 50 -11.168 8.079 9.457 1.00 0.00 O ATOM 763 OE2 GLU A 50 -9.750 9.536 8.620 1.00 0.00 O ATOM 0 H GLU A 50 -6.588 7.661 10.518 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.616 5.124 9.939 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.826 6.264 10.365 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.631 6.482 11.628 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.324 8.650 11.455 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.069 8.692 10.234 1.00 0.00 H new ATOM 770 N ASN A 51 -7.682 7.140 7.457 1.00 0.00 N ATOM 771 CA ASN A 51 -8.041 7.301 6.052 1.00 0.00 C ATOM 772 C ASN A 51 -6.804 7.228 5.162 1.00 0.00 C ATOM 773 O ASN A 51 -6.748 6.433 4.224 1.00 0.00 O ATOM 774 CB ASN A 51 -8.761 8.634 5.838 1.00 0.00 C ATOM 775 CG ASN A 51 -10.267 8.502 5.952 1.00 0.00 C ATOM 776 OD1 ASN A 51 -11.012 9.039 5.132 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.723 7.786 6.973 1.00 0.00 N ATOM 0 H ASN A 51 -6.959 7.781 7.784 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.711 6.486 5.778 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -8.406 9.358 6.572 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.507 9.027 4.854 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -11.727 7.663 7.102 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.069 7.359 7.629 1.00 0.00 H new ATOM 784 N TRP A 52 -5.817 8.064 5.463 1.00 0.00 N ATOM 785 CA TRP A 52 -4.581 8.094 4.690 1.00 0.00 C ATOM 786 C TRP A 52 -3.771 6.820 4.906 1.00 0.00 C ATOM 787 O TRP A 52 -3.831 6.210 5.974 1.00 0.00 O ATOM 788 CB TRP A 52 -3.744 9.316 5.076 1.00 0.00 C ATOM 789 CG TRP A 52 -4.370 10.616 4.670 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.476 11.199 5.217 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.926 11.492 3.628 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.748 12.386 4.580 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.811 12.588 3.601 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.867 11.459 2.717 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.667 13.639 2.699 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.725 12.502 1.821 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.621 13.580 1.818 1.00 0.00 C ATOM 0 H TRP A 52 -5.848 8.729 6.236 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.844 8.160 3.634 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.590 9.316 6.155 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.760 9.235 4.614 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.053 10.788 6.032 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.521 13.014 4.800 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.171 10.633 2.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -5.356 14.471 2.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.911 12.486 1.112 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.483 14.380 1.106 1.00 0.00 H new ATOM 808 N TYR A 53 -3.016 6.425 3.888 1.00 0.00 N ATOM 809 CA TYR A 53 -2.196 5.220 3.967 1.00 0.00 C ATOM 810 C TYR A 53 -0.744 5.526 3.612 1.00 0.00 C ATOM 811 O TYR A 53 -0.413 6.641 3.212 1.00 0.00 O ATOM 812 CB TYR A 53 -2.746 4.142 3.032 1.00 0.00 C ATOM 813 CG TYR A 53 -4.048 3.537 3.505 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.057 2.453 4.374 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.268 4.046 3.082 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.244 1.895 4.809 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.461 3.497 3.513 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.443 2.422 4.376 1.00 0.00 C ATOM 819 OH TYR A 53 -7.628 1.870 4.806 1.00 0.00 O ATOM 0 H TYR A 53 -2.954 6.920 2.998 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.231 4.853 4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -2.894 4.573 2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.004 3.350 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.120 2.039 4.716 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.285 4.886 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -5.233 1.052 5.484 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.401 3.908 3.176 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.379 2.359 4.409 1.00 0.00 H new ATOM 829 N GLU A 54 0.117 4.525 3.761 1.00 0.00 N ATOM 830 CA GLU A 54 1.534 4.686 3.457 1.00 0.00 C ATOM 831 C GLU A 54 2.048 3.516 2.623 1.00 0.00 C ATOM 832 O GLU A 54 2.279 2.423 3.142 1.00 0.00 O ATOM 833 CB GLU A 54 2.346 4.802 4.748 1.00 0.00 C ATOM 834 CG GLU A 54 3.829 5.039 4.515 1.00 0.00 C ATOM 835 CD GLU A 54 4.593 5.269 5.805 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.316 4.556 6.792 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.466 6.160 5.828 1.00 0.00 O ATOM 0 H GLU A 54 -0.141 3.595 4.090 1.00 0.00 H new ATOM 0 HA GLU A 54 1.653 5.602 2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.946 5.620 5.347 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.220 3.889 5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.253 4.180 3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.957 5.903 3.862 1.00 0.00 H new ATOM 844 N GLY A 55 2.225 3.752 1.326 1.00 0.00 N ATOM 845 CA GLY A 55 2.708 2.709 0.441 1.00 0.00 C ATOM 846 C GLY A 55 4.009 3.085 -0.241 1.00 0.00 C ATOM 847 O GLY A 55 4.751 3.937 0.248 1.00 0.00 O ATOM 0 H GLY A 55 2.042 4.647 0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.852 1.791 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.952 2.499 -0.316 1.00 0.00 H new ATOM 851 N ARG A 56 4.287 2.447 -1.373 1.00 0.00 N ATOM 852 CA ARG A 56 5.508 2.717 -2.122 1.00 0.00 C ATOM 853 C ARG A 56 5.344 2.329 -3.589 1.00 0.00 C ATOM 854 O ARG A 56 4.568 1.432 -3.920 1.00 0.00 O ATOM 855 CB ARG A 56 6.686 1.956 -1.511 1.00 0.00 C ATOM 856 CG ARG A 56 6.671 0.467 -1.813 1.00 0.00 C ATOM 857 CD ARG A 56 8.069 -0.129 -1.739 1.00 0.00 C ATOM 858 NE ARG A 56 8.893 0.266 -2.877 1.00 0.00 N ATOM 859 CZ ARG A 56 10.218 0.156 -2.898 1.00 0.00 C ATOM 860 NH1 ARG A 56 10.862 -0.334 -1.848 1.00 0.00 N ATOM 861 NH2 ARG A 56 10.899 0.537 -3.971 1.00 0.00 N ATOM 0 H ARG A 56 3.683 1.739 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 56 5.708 3.787 -2.067 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.617 2.384 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.679 2.099 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.019 -0.043 -1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.255 0.300 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.551 0.190 -0.815 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.998 -1.216 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 56 8.427 0.647 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.341 -0.628 -1.022 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.878 -0.417 -1.866 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.406 0.915 -4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.915 0.452 -3.987 1.00 0.00 H new ATOM 875 N ILE A 57 6.080 3.009 -4.462 1.00 0.00 N ATOM 876 CA ILE A 57 6.015 2.736 -5.892 1.00 0.00 C ATOM 877 C ILE A 57 7.176 1.850 -6.334 1.00 0.00 C ATOM 878 O ILE A 57 8.217 2.344 -6.770 1.00 0.00 O ATOM 879 CB ILE A 57 6.033 4.035 -6.716 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.810 4.893 -6.383 1.00 0.00 C ATOM 881 CG2 ILE A 57 6.075 3.720 -8.204 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.494 4.219 -6.700 1.00 0.00 C ATOM 0 H ILE A 57 6.728 3.753 -4.204 1.00 0.00 H new ATOM 0 HA ILE A 57 5.074 2.216 -6.072 1.00 0.00 H new ATOM 0 HB ILE A 57 6.930 4.597 -6.458 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.833 5.147 -5.323 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.872 5.830 -6.937 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.087 4.650 -8.773 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.973 3.145 -8.429 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.194 3.139 -8.478 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.672 4.885 -6.438 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.450 3.989 -7.765 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.410 3.296 -6.126 1.00 0.00 H new ATOM 894 N THR A 58 6.990 0.540 -6.221 1.00 0.00 N ATOM 895 CA THR A 58 8.021 -0.416 -6.609 1.00 0.00 C ATOM 896 C THR A 58 8.456 -0.197 -8.054 1.00 0.00 C ATOM 897 O THR A 58 7.659 -0.335 -8.980 1.00 0.00 O ATOM 898 CB THR A 58 7.533 -1.867 -6.446 1.00 0.00 C ATOM 899 OG1 THR A 58 8.524 -2.775 -6.937 1.00 0.00 O ATOM 900 CG2 THR A 58 6.224 -2.085 -7.191 1.00 0.00 C ATOM 0 H THR A 58 6.134 0.115 -5.864 1.00 0.00 H new ATOM 0 HA THR A 58 8.871 -0.251 -5.947 1.00 0.00 H new ATOM 0 HB THR A 58 7.364 -2.053 -5.385 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.207 -3.696 -6.828 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.899 -3.117 -7.061 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.463 -1.413 -6.794 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.371 -1.881 -8.252 1.00 0.00 H new ATOM 908 N GLY A 59 9.728 0.144 -8.239 1.00 0.00 N ATOM 909 CA GLY A 59 10.247 0.376 -9.574 1.00 0.00 C ATOM 910 C GLY A 59 10.886 1.743 -9.719 1.00 0.00 C ATOM 911 O GLY A 59 11.933 1.884 -10.351 1.00 0.00 O ATOM 0 H GLY A 59 10.408 0.264 -7.488 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.982 -0.392 -9.813 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.437 0.278 -10.297 1.00 0.00 H new ATOM 915 N THR A 60 10.253 2.755 -9.133 1.00 0.00 N ATOM 916 CA THR A 60 10.764 4.118 -9.202 1.00 0.00 C ATOM 917 C THR A 60 11.473 4.506 -7.910 1.00 0.00 C ATOM 918 O THR A 60 12.510 5.167 -7.933 1.00 0.00 O ATOM 919 CB THR A 60 9.633 5.129 -9.477 1.00 0.00 C ATOM 920 OG1 THR A 60 8.704 5.131 -8.387 1.00 0.00 O ATOM 921 CG2 THR A 60 8.906 4.790 -10.769 1.00 0.00 C ATOM 0 H THR A 60 9.386 2.656 -8.605 1.00 0.00 H new ATOM 0 HA THR A 60 11.476 4.147 -10.027 1.00 0.00 H new ATOM 0 HB THR A 60 10.077 6.119 -9.578 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.989 5.777 -8.568 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.113 5.517 -10.942 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.610 4.817 -11.601 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.473 3.792 -10.692 1.00 0.00 H new ATOM 929 N GLY A 61 10.908 4.088 -6.781 1.00 0.00 N ATOM 930 CA GLY A 61 11.501 4.401 -5.495 1.00 0.00 C ATOM 931 C GLY A 61 10.591 5.247 -4.626 1.00 0.00 C ATOM 932 O GLY A 61 10.522 5.052 -3.413 1.00 0.00 O ATOM 0 H GLY A 61 10.050 3.538 -6.735 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.738 3.474 -4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.442 4.928 -5.651 1.00 0.00 H new ATOM 936 N ARG A 62 9.893 6.192 -5.249 1.00 0.00 N ATOM 937 CA ARG A 62 8.985 7.073 -4.525 1.00 0.00 C ATOM 938 C ARG A 62 8.252 6.312 -3.423 1.00 0.00 C ATOM 939 O ARG A 62 7.706 5.235 -3.658 1.00 0.00 O ATOM 940 CB ARG A 62 7.973 7.699 -5.486 1.00 0.00 C ATOM 941 CG ARG A 62 8.604 8.602 -6.532 1.00 0.00 C ATOM 942 CD ARG A 62 7.652 8.872 -7.686 1.00 0.00 C ATOM 943 NE ARG A 62 6.826 10.053 -7.450 1.00 0.00 N ATOM 944 CZ ARG A 62 6.249 10.752 -8.421 1.00 0.00 C ATOM 945 NH1 ARG A 62 6.406 10.390 -9.687 1.00 0.00 N ATOM 946 NH2 ARG A 62 5.512 11.816 -8.127 1.00 0.00 N ATOM 0 H ARG A 62 9.939 6.367 -6.253 1.00 0.00 H new ATOM 0 HA ARG A 62 9.577 7.864 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.423 6.904 -5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.247 8.275 -4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.895 9.546 -6.071 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.515 8.139 -6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.224 9.008 -8.604 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.009 8.004 -7.836 1.00 0.00 H new ATOM 0 HE ARG A 62 6.684 10.358 -6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.971 9.573 -9.917 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.962 10.929 -10.430 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.388 12.098 -7.155 1.00 0.00 H new ATOM 0 HH22 ARG A 62 5.069 12.352 -8.874 1.00 0.00 H new ATOM 960 N GLN A 63 8.247 6.882 -2.222 1.00 0.00 N ATOM 961 CA GLN A 63 7.582 6.256 -1.084 1.00 0.00 C ATOM 962 C GLN A 63 6.994 7.309 -0.152 1.00 0.00 C ATOM 963 O GLN A 63 7.698 8.205 0.313 1.00 0.00 O ATOM 964 CB GLN A 63 8.565 5.370 -0.317 1.00 0.00 C ATOM 965 CG GLN A 63 7.903 4.499 0.738 1.00 0.00 C ATOM 966 CD GLN A 63 7.553 5.268 1.996 1.00 0.00 C ATOM 967 OE1 GLN A 63 7.839 6.460 2.108 1.00 0.00 O ATOM 968 NE2 GLN A 63 6.930 4.589 2.952 1.00 0.00 N ATOM 0 H GLN A 63 8.695 7.774 -2.012 1.00 0.00 H new ATOM 0 HA GLN A 63 6.768 5.639 -1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 63 9.094 4.731 -1.024 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.313 6.002 0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 63 6.997 4.058 0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 63 8.570 3.676 0.994 1.00 0.00 H new ATOM 0 HE21 GLN A 63 6.712 3.602 2.817 1.00 0.00 H new ATOM 0 HE22 GLN A 63 6.669 5.055 3.821 1.00 0.00 H new ATOM 977 N GLY A 64 5.696 7.194 0.119 1.00 0.00 N ATOM 978 CA GLY A 64 5.036 8.144 0.995 1.00 0.00 C ATOM 979 C GLY A 64 3.616 7.730 1.332 1.00 0.00 C ATOM 980 O GLY A 64 3.326 6.541 1.473 1.00 0.00 O ATOM 0 H GLY A 64 5.092 6.461 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.610 8.245 1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.022 9.124 0.519 1.00 0.00 H new ATOM 984 N ILE A 65 2.731 8.712 1.464 1.00 0.00 N ATOM 985 CA ILE A 65 1.335 8.443 1.787 1.00 0.00 C ATOM 986 C ILE A 65 0.404 9.005 0.718 1.00 0.00 C ATOM 987 O ILE A 65 0.832 9.753 -0.162 1.00 0.00 O ATOM 988 CB ILE A 65 0.948 9.040 3.153 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.138 10.558 3.142 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.775 8.405 4.261 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.184 11.293 4.059 1.00 0.00 C ATOM 0 H ILE A 65 2.955 9.701 1.352 1.00 0.00 H new ATOM 0 HA ILE A 65 1.225 7.359 1.828 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.104 8.826 3.343 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.162 10.790 3.435 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.006 10.925 2.124 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.490 8.837 5.220 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.595 7.330 4.279 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.833 8.592 4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.376 12.364 4.000 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.843 11.091 3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.331 10.954 5.084 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.871 8.642 0.800 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.863 9.110 -0.160 1.00 0.00 C ATOM 1005 C PHE A 66 -3.278 8.831 0.340 1.00 0.00 C ATOM 1006 O PHE A 66 -3.513 7.930 1.144 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.648 8.437 -1.518 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.490 6.946 -1.429 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.600 6.117 -1.444 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.232 6.374 -1.330 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.459 4.744 -1.363 1.00 0.00 C ATOM 1012 CE2 PHE A 66 -0.085 5.002 -1.249 1.00 0.00 C ATOM 1013 CZ PHE A 66 -1.199 4.186 -1.265 1.00 0.00 C ATOM 0 H PHE A 66 -1.242 8.025 1.522 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.742 10.187 -0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.493 8.667 -2.166 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.761 8.861 -1.988 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.587 6.548 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.643 7.007 -1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.332 4.109 -1.376 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.901 4.568 -1.173 1.00 0.00 H new ATOM 0 HZ PHE A 66 -1.085 3.114 -1.201 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.244 9.624 -0.147 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.652 9.484 0.236 1.00 0.00 C ATOM 1025 C PRO A 67 -6.279 8.211 -0.323 1.00 0.00 C ATOM 1026 O PRO A 67 -6.254 7.973 -1.530 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.312 10.720 -0.378 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.433 11.090 -1.524 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.036 10.720 -1.109 1.00 0.00 C ATOM 0 HA PRO A 67 -5.776 9.412 1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.327 10.502 -0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.382 11.532 0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.726 10.557 -2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.506 12.155 -1.744 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.436 10.399 -1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.516 11.562 -0.652 1.00 0.00 H new ATOM 1037 N ALA A 68 -6.844 7.397 0.563 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.481 6.150 0.158 1.00 0.00 C ATOM 1039 C ALA A 68 -8.589 6.405 -0.858 1.00 0.00 C ATOM 1040 O ALA A 68 -8.601 5.816 -1.939 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.033 5.419 1.373 1.00 0.00 C ATOM 0 H ALA A 68 -6.873 7.579 1.566 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.726 5.523 -0.316 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.506 4.490 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.220 5.195 2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.770 6.048 1.873 1.00 0.00 H new ATOM 1047 N SER A 69 -9.519 7.286 -0.504 1.00 0.00 N ATOM 1048 CA SER A 69 -10.635 7.616 -1.383 1.00 0.00 C ATOM 1049 C SER A 69 -10.185 7.654 -2.841 1.00 0.00 C ATOM 1050 O SER A 69 -10.930 7.273 -3.742 1.00 0.00 O ATOM 1051 CB SER A 69 -11.241 8.964 -0.989 1.00 0.00 C ATOM 1052 OG SER A 69 -11.549 9.000 0.394 1.00 0.00 O ATOM 0 H SER A 69 -9.522 7.784 0.386 1.00 0.00 H new ATOM 0 HA SER A 69 -11.393 6.840 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.542 9.765 -1.230 1.00 0.00 H new ATOM 0 HB3 SER A 69 -12.145 9.144 -1.571 1.00 0.00 H new ATOM 0 HG SER A 69 -11.933 9.872 0.621 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.959 8.118 -3.062 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.409 8.208 -4.410 1.00 0.00 C ATOM 1060 C TYR A 70 -8.140 6.820 -4.984 1.00 0.00 C ATOM 1061 O TYR A 70 -8.435 6.550 -6.147 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.118 9.029 -4.401 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.344 10.513 -4.221 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.108 10.996 -3.165 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.792 11.432 -5.105 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.318 12.351 -2.997 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.996 12.789 -4.943 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.760 13.243 -3.888 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.965 14.594 -3.723 1.00 0.00 O ATOM 0 H TYR A 70 -8.329 8.437 -2.326 1.00 0.00 H new ATOM 0 HA TYR A 70 -9.144 8.705 -5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.474 8.668 -3.599 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.585 8.862 -5.337 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.545 10.300 -2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.194 11.080 -5.932 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.916 12.710 -2.172 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.560 13.490 -5.639 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.503 15.084 -4.435 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.577 5.945 -4.157 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.268 4.584 -4.580 1.00 0.00 C ATOM 1081 C VAL A 71 -8.336 3.606 -4.104 1.00 0.00 C ATOM 1082 O VAL A 71 -9.222 3.968 -3.330 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.897 4.129 -4.049 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.817 5.131 -4.427 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.949 3.933 -2.541 1.00 0.00 C ATOM 0 H VAL A 71 -7.326 6.154 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.243 4.589 -5.670 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.648 3.173 -4.509 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.855 4.792 -4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.764 5.217 -5.512 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -5.057 6.104 -3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.971 3.611 -2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.220 4.873 -2.061 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.693 3.174 -2.298 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.246 2.365 -4.573 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.205 1.334 -4.194 1.00 0.00 C ATOM 1097 C GLN A 72 -8.578 0.337 -3.226 1.00 0.00 C ATOM 1098 O GLN A 72 -7.560 -0.284 -3.530 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.716 0.604 -5.437 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.551 -0.627 -5.119 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.822 -0.291 -4.366 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.798 0.448 -3.381 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.944 -0.834 -4.825 1.00 0.00 N ATOM 0 H GLN A 72 -7.519 2.050 -5.216 1.00 0.00 H new ATOM 0 HA GLN A 72 -10.044 1.818 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.313 1.294 -6.034 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.865 0.307 -6.050 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.807 -1.137 -6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -9.956 -1.322 -4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.919 -1.441 -5.645 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.831 -0.644 -4.358 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.195 0.187 -2.058 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.698 -0.735 -1.044 1.00 0.00 C ATOM 1114 C VAL A 73 -9.201 -2.152 -1.296 1.00 0.00 C ATOM 1115 O VAL A 73 -10.407 -2.390 -1.367 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.120 -0.296 0.371 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.649 -1.305 1.407 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.580 1.092 0.681 1.00 0.00 C ATOM 0 H VAL A 73 -10.040 0.692 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.610 -0.721 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.209 -0.254 0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.957 -0.977 2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.090 -2.279 1.193 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.562 -1.383 1.371 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.888 1.386 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.492 1.080 0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.973 1.806 -0.043 1.00 0.00 H new ATOM 1128 N SER A 74 -8.269 -3.090 -1.430 1.00 0.00 N ATOM 1129 CA SER A 74 -8.618 -4.485 -1.678 1.00 0.00 C ATOM 1130 C SER A 74 -8.201 -5.366 -0.505 1.00 0.00 C ATOM 1131 O SER A 74 -8.924 -6.282 -0.114 1.00 0.00 O ATOM 1132 CB SER A 74 -7.953 -4.978 -2.964 1.00 0.00 C ATOM 1133 OG SER A 74 -8.637 -6.099 -3.494 1.00 0.00 O ATOM 0 H SER A 74 -7.267 -2.910 -1.371 1.00 0.00 H new ATOM 0 HA SER A 74 -9.700 -4.549 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 74 -7.939 -4.175 -3.701 1.00 0.00 H new ATOM 0 HB3 SER A 74 -6.915 -5.243 -2.762 1.00 0.00 H new ATOM 0 HG SER A 74 -8.193 -6.394 -4.316 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.028 -5.081 0.053 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.512 -5.848 1.180 1.00 0.00 C ATOM 1141 C ARG A 75 -5.974 -4.922 2.266 1.00 0.00 C ATOM 1142 O ARG A 75 -5.117 -4.077 2.006 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.410 -6.801 0.714 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.936 -8.110 0.147 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.887 -9.209 0.219 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.490 -10.535 0.318 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.048 -11.167 -0.708 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -6.077 -10.597 -1.905 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -6.575 -12.373 -0.539 1.00 0.00 N ATOM 0 H ARG A 75 -6.418 -4.325 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.333 -6.431 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.807 -6.302 -0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -4.750 -7.018 1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -6.824 -8.416 0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.240 -7.963 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.253 -9.164 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.242 -9.039 1.081 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.482 -11.002 1.225 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -5.670 -9.671 -2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.506 -11.084 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.552 -12.816 0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.003 -12.857 -1.328 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.482 -5.087 3.483 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.052 -4.264 4.608 1.00 0.00 C ATOM 1165 C GLU A 76 -4.657 -4.667 5.075 1.00 0.00 C ATOM 1166 O GLU A 76 -4.321 -5.849 5.164 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.044 -4.386 5.766 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.468 -4.010 5.391 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.472 -4.377 6.466 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -9.248 -4.010 7.638 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.482 -5.032 6.135 1.00 0.00 O ATOM 0 H GLU A 76 -7.191 -5.782 3.715 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.019 -3.227 4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.033 -5.411 6.136 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.713 -3.748 6.586 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.519 -2.938 5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.739 -4.510 4.461 1.00 0.00 H new ATOM 1178 N PRO A 77 -3.823 -3.663 5.380 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.450 -3.886 5.842 1.00 0.00 C ATOM 1180 C PRO A 77 -2.400 -4.483 7.245 1.00 0.00 C ATOM 1181 O PRO A 77 -3.207 -4.135 8.106 1.00 0.00 O ATOM 1182 CB PRO A 77 -1.840 -2.482 5.837 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.002 -1.564 5.995 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.154 -2.230 5.297 1.00 0.00 C ATOM 0 HA PRO A 77 -1.919 -4.598 5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.124 -2.358 6.650 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.304 -2.286 4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.227 -1.398 7.048 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.791 -0.589 5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.102 -2.008 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.243 -1.898 4.263 1.00 0.00 H new