USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 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 22 CYS SG : rot -160:sc= -0.649 USER MOD Set 1.2: A 25 CYS SG : rot 151:sc= 0.731 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.419 USER MOD Set 1.4: A 42 SER OG : rot 68:sc= 0.00895 USER MOD Set 1.5: A 45 CYS SG : rot 152:sc= 0.611 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -130:sc=-0.00594 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 160:sc=-0.00543 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -1.9 K(o=-1.9,f=-4.7) USER MOD Single : A 52 GLN : amide:sc= -0.0793 X(o=-0.079,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.459 9.464 9.241 1.00 0.00 N ATOM 238 CA GLY A 18 9.525 10.569 9.125 1.00 0.00 C ATOM 239 C GLY A 18 8.762 10.549 7.815 1.00 0.00 C ATOM 240 O GLY A 18 7.670 11.107 7.717 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.818 10.532 9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.068 11.510 9.211 1.00 0.00 H new ATOM 244 N GLU A 19 9.340 9.905 6.805 1.00 0.00 N ATOM 245 CA GLU A 19 8.707 9.817 5.495 1.00 0.00 C ATOM 246 C GLU A 19 7.621 8.745 5.485 1.00 0.00 C ATOM 247 O GLU A 19 7.589 7.851 6.331 1.00 0.00 O ATOM 248 CB GLU A 19 9.752 9.510 4.419 1.00 0.00 C ATOM 249 CG GLU A 19 10.164 10.726 3.607 1.00 0.00 C ATOM 250 CD GLU A 19 10.367 11.959 4.465 1.00 0.00 C ATOM 251 OE1 GLU A 19 11.355 11.996 5.228 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.538 12.889 4.372 1.00 0.00 O ATOM 0 H GLU A 19 10.244 9.437 6.869 1.00 0.00 H new ATOM 0 HA GLU A 19 8.244 10.780 5.279 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.636 9.084 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.355 8.751 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.087 10.505 3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.401 10.932 2.856 1.00 0.00 H new ATOM 259 N PRO A 20 6.709 8.836 4.506 1.00 0.00 N ATOM 260 CA PRO A 20 5.605 7.883 4.362 1.00 0.00 C ATOM 261 C PRO A 20 6.083 6.504 3.922 1.00 0.00 C ATOM 262 O PRO A 20 7.087 6.379 3.220 1.00 0.00 O ATOM 263 CB PRO A 20 4.729 8.516 3.278 1.00 0.00 C ATOM 264 CG PRO A 20 5.661 9.369 2.488 1.00 0.00 C ATOM 265 CD PRO A 20 6.686 9.876 3.464 1.00 0.00 C ATOM 0 HA PRO A 20 5.086 7.716 5.306 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.262 7.755 2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.925 9.108 3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.132 8.796 1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.129 10.195 2.016 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.662 9.996 2.995 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.406 10.847 3.872 1.00 0.00 H new ATOM 273 N ILE A 21 5.358 5.471 4.338 1.00 0.00 N ATOM 274 CA ILE A 21 5.708 4.101 3.985 1.00 0.00 C ATOM 275 C ILE A 21 4.479 3.318 3.533 1.00 0.00 C ATOM 276 O ILE A 21 3.378 3.520 4.046 1.00 0.00 O ATOM 277 CB ILE A 21 6.365 3.365 5.167 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.642 4.089 5.600 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.670 1.923 4.790 1.00 0.00 C ATOM 280 CD1 ILE A 21 7.999 3.867 7.053 1.00 0.00 C ATOM 0 H ILE A 21 4.525 5.557 4.920 1.00 0.00 H new ATOM 0 HA ILE A 21 6.421 4.160 3.163 1.00 0.00 H new ATOM 0 HB ILE A 21 5.669 3.361 6.006 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.470 3.753 4.975 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.522 5.158 5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.134 1.416 5.636 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.744 1.413 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.351 1.906 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.914 4.409 7.290 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.189 4.229 7.686 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.151 2.803 7.232 1.00 0.00 H new ATOM 292 N CYS A 22 4.676 2.422 2.571 1.00 0.00 N ATOM 293 CA CYS A 22 3.585 1.607 2.051 1.00 0.00 C ATOM 294 C CYS A 22 2.807 0.950 3.187 1.00 0.00 C ATOM 295 O CYS A 22 3.391 0.483 4.165 1.00 0.00 O ATOM 296 CB CYS A 22 4.129 0.536 1.104 1.00 0.00 C ATOM 297 SG CYS A 22 3.008 0.120 -0.271 1.00 0.00 S ATOM 0 H CYS A 22 5.581 2.242 2.136 1.00 0.00 H new ATOM 0 HA CYS A 22 2.907 2.259 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.079 0.878 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.336 -0.368 1.676 1.00 0.00 H new ATOM 0 HG CYS A 22 3.335 -1.038 -0.763 1.00 0.00 H new ATOM 302 N VAL A 23 1.485 0.917 3.050 1.00 0.00 N ATOM 303 CA VAL A 23 0.626 0.316 4.064 1.00 0.00 C ATOM 304 C VAL A 23 0.345 -1.148 3.747 1.00 0.00 C ATOM 305 O VAL A 23 -0.343 -1.837 4.502 1.00 0.00 O ATOM 306 CB VAL A 23 -0.711 1.070 4.185 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.495 2.447 4.793 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.386 1.178 2.826 1.00 0.00 C ATOM 0 H VAL A 23 0.986 1.299 2.247 1.00 0.00 H new ATOM 0 HA VAL A 23 1.159 0.384 5.012 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.367 0.506 4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.451 2.965 4.870 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.058 2.342 5.786 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.179 3.023 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.330 1.714 2.930 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.736 1.719 2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.577 0.179 2.434 1.00 0.00 H new ATOM 318 N VAL A 24 0.882 -1.620 2.626 1.00 0.00 N ATOM 319 CA VAL A 24 0.690 -3.004 2.210 1.00 0.00 C ATOM 320 C VAL A 24 2.025 -3.727 2.072 1.00 0.00 C ATOM 321 O VAL A 24 2.112 -4.938 2.275 1.00 0.00 O ATOM 322 CB VAL A 24 -0.067 -3.088 0.871 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.506 -2.623 1.041 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.644 -2.268 -0.195 1.00 0.00 C ATOM 0 H VAL A 24 1.453 -1.064 1.990 1.00 0.00 H new ATOM 0 HA VAL A 24 0.096 -3.488 2.986 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.082 -4.129 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.025 -2.689 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.009 -3.256 1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.516 -1.590 1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.096 -2.339 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.692 -1.226 0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.655 -2.652 -0.335 1.00 0.00 H new ATOM 334 N CYS A 25 3.065 -2.975 1.726 1.00 0.00 N ATOM 335 CA CYS A 25 4.398 -3.543 1.561 1.00 0.00 C ATOM 336 C CYS A 25 5.212 -3.402 2.844 1.00 0.00 C ATOM 337 O CYS A 25 5.348 -4.352 3.613 1.00 0.00 O ATOM 338 CB CYS A 25 5.127 -2.857 0.403 1.00 0.00 C ATOM 339 SG CYS A 25 4.358 -3.131 -1.225 1.00 0.00 S ATOM 0 H CYS A 25 3.010 -1.971 1.555 1.00 0.00 H new ATOM 0 HA CYS A 25 4.289 -4.604 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.169 -1.785 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.156 -3.215 0.372 1.00 0.00 H new ATOM 0 HG CYS A 25 4.605 -2.116 -1.998 1.00 0.00 H new ATOM 344 N GLY A 26 5.751 -2.207 3.068 1.00 0.00 N ATOM 345 CA GLY A 26 6.545 -1.963 4.258 1.00 0.00 C ATOM 346 C GLY A 26 7.942 -1.474 3.933 1.00 0.00 C ATOM 347 O GLY A 26 8.929 -2.011 4.436 1.00 0.00 O ATOM 0 H GLY A 26 5.652 -1.404 2.447 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.041 -1.225 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.611 -2.881 4.841 1.00 0.00 H new ATOM 351 N ARG A 27 8.028 -0.452 3.087 1.00 0.00 N ATOM 352 CA ARG A 27 9.315 0.108 2.693 1.00 0.00 C ATOM 353 C ARG A 27 9.245 1.630 2.616 1.00 0.00 C ATOM 354 O ARG A 27 9.832 2.332 3.441 1.00 0.00 O ATOM 355 CB ARG A 27 9.751 -0.462 1.342 1.00 0.00 C ATOM 356 CG ARG A 27 9.904 -1.974 1.340 1.00 0.00 C ATOM 357 CD ARG A 27 11.107 -2.414 2.160 1.00 0.00 C ATOM 358 NE ARG A 27 11.700 -3.645 1.645 1.00 0.00 N ATOM 359 CZ ARG A 27 12.765 -4.229 2.184 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.348 -3.697 3.250 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.247 -5.348 1.658 1.00 0.00 N ATOM 0 H ARG A 27 7.221 0.005 2.661 1.00 0.00 H new ATOM 0 HA ARG A 27 10.050 -0.167 3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.020 -0.178 0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.700 -0.009 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.001 -2.433 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 27 10.012 -2.328 0.315 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.856 -1.622 2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.804 -2.564 3.196 1.00 0.00 H new ATOM 0 HE ARG A 27 11.274 -4.080 0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.979 -2.838 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.165 -4.147 3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.800 -5.761 0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.065 -5.795 2.072 1.00 0.00 H new ATOM 375 N TYR A 28 8.525 2.135 1.620 1.00 0.00 N ATOM 376 CA TYR A 28 8.381 3.573 1.434 1.00 0.00 C ATOM 377 C TYR A 28 7.138 3.894 0.608 1.00 0.00 C ATOM 378 O TYR A 28 6.744 3.123 -0.266 1.00 0.00 O ATOM 379 CB TYR A 28 9.623 4.147 0.750 1.00 0.00 C ATOM 380 CG TYR A 28 9.488 5.606 0.375 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.289 6.578 1.348 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.559 6.012 -0.952 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.165 7.912 1.010 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.437 7.344 -1.298 1.00 0.00 C ATOM 385 CZ TYR A 28 9.241 8.290 -0.314 1.00 0.00 C ATOM 386 OH TYR A 28 9.118 9.617 -0.656 1.00 0.00 O ATOM 0 H TYR A 28 8.032 1.569 0.929 1.00 0.00 H new ATOM 0 HA TYR A 28 8.271 4.031 2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.480 4.029 1.413 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.833 3.567 -0.149 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.230 6.286 2.386 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.712 5.274 -1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.009 8.655 1.779 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.495 7.643 -2.334 1.00 0.00 H new ATOM 0 HH TYR A 28 9.196 9.713 -1.628 1.00 0.00 H new ATOM 396 N GLY A 29 6.525 5.039 0.893 1.00 0.00 N ATOM 397 CA GLY A 29 5.334 5.443 0.169 1.00 0.00 C ATOM 398 C GLY A 29 5.547 6.708 -0.637 1.00 0.00 C ATOM 399 O GLY A 29 5.067 7.778 -0.264 1.00 0.00 O ATOM 0 H GLY A 29 6.832 5.694 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.028 4.638 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.519 5.599 0.875 1.00 0.00 H new ATOM 403 N GLU A 30 6.271 6.587 -1.746 1.00 0.00 N ATOM 404 CA GLU A 30 6.549 7.732 -2.605 1.00 0.00 C ATOM 405 C GLU A 30 5.253 8.388 -3.073 1.00 0.00 C ATOM 406 O GLU A 30 5.232 9.570 -3.417 1.00 0.00 O ATOM 407 CB GLU A 30 7.380 7.300 -3.815 1.00 0.00 C ATOM 408 CG GLU A 30 6.581 6.546 -4.865 1.00 0.00 C ATOM 409 CD GLU A 30 7.350 5.380 -5.456 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.909 4.581 -4.676 1.00 0.00 O ATOM 411 OE2 GLU A 30 7.390 5.267 -6.699 1.00 0.00 O ATOM 0 H GLU A 30 6.675 5.708 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 30 7.116 8.460 -2.025 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.824 8.183 -4.274 1.00 0.00 H new ATOM 0 HB3 GLU A 30 8.202 6.670 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.657 6.178 -4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.298 7.232 -5.663 1.00 0.00 H new ATOM 418 N TYR A 31 4.175 7.613 -3.084 1.00 0.00 N ATOM 419 CA TYR A 31 2.875 8.116 -3.512 1.00 0.00 C ATOM 420 C TYR A 31 1.907 8.195 -2.336 1.00 0.00 C ATOM 421 O TYR A 31 1.950 7.366 -1.425 1.00 0.00 O ATOM 422 CB TYR A 31 2.293 7.221 -4.607 1.00 0.00 C ATOM 423 CG TYR A 31 3.090 7.241 -5.892 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.562 8.436 -6.421 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.370 6.065 -6.578 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.290 8.459 -7.595 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.098 6.078 -7.751 1.00 0.00 C ATOM 428 CZ TYR A 31 4.556 7.278 -8.256 1.00 0.00 C ATOM 429 OH TYR A 31 5.280 7.295 -9.426 1.00 0.00 O ATOM 0 H TYR A 31 4.175 6.633 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 31 3.016 9.121 -3.911 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.240 6.197 -4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.271 7.537 -4.818 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.356 9.363 -5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.012 5.124 -6.186 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.649 9.397 -7.993 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.308 5.155 -8.270 1.00 0.00 H new ATOM 0 HH TYR A 31 5.379 6.380 -9.763 1.00 0.00 H new ATOM 439 N ILE A 32 1.033 9.196 -2.363 1.00 0.00 N ATOM 440 CA ILE A 32 0.053 9.382 -1.300 1.00 0.00 C ATOM 441 C ILE A 32 -1.324 9.702 -1.873 1.00 0.00 C ATOM 442 O ILE A 32 -1.465 10.586 -2.719 1.00 0.00 O ATOM 443 CB ILE A 32 0.471 10.510 -0.339 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.776 10.146 0.372 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.632 10.782 0.672 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.008 10.711 -0.298 1.00 0.00 C ATOM 0 H ILE A 32 0.984 9.890 -3.109 1.00 0.00 H new ATOM 0 HA ILE A 32 0.006 8.444 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 32 0.636 11.418 -0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.733 10.507 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.864 9.061 0.419 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.321 11.582 1.344 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.540 11.081 0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.827 9.878 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.895 10.413 0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.075 10.330 -1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.943 11.799 -0.321 1.00 0.00 H new ATOM 458 N CYS A 33 -2.335 8.979 -1.406 1.00 0.00 N ATOM 459 CA CYS A 33 -3.702 9.186 -1.871 1.00 0.00 C ATOM 460 C CYS A 33 -4.250 10.519 -1.371 1.00 0.00 C ATOM 461 O CYS A 33 -3.549 11.278 -0.702 1.00 0.00 O ATOM 462 CB CYS A 33 -4.602 8.042 -1.400 1.00 0.00 C ATOM 463 SG CYS A 33 -5.758 7.447 -2.657 1.00 0.00 S ATOM 0 H CYS A 33 -2.234 8.244 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.690 9.204 -2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.976 7.211 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.168 8.374 -0.529 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.956 7.395 -2.155 1.00 0.00 H new ATOM 469 N ASP A 34 -5.506 10.798 -1.702 1.00 0.00 N ATOM 470 CA ASP A 34 -6.149 12.039 -1.288 1.00 0.00 C ATOM 471 C ASP A 34 -7.205 11.775 -0.220 1.00 0.00 C ATOM 472 O ASP A 34 -7.127 12.301 0.890 1.00 0.00 O ATOM 473 CB ASP A 34 -6.786 12.735 -2.492 1.00 0.00 C ATOM 474 CG ASP A 34 -5.770 13.482 -3.334 1.00 0.00 C ATOM 475 OD1 ASP A 34 -5.088 12.833 -4.154 1.00 0.00 O ATOM 476 OD2 ASP A 34 -5.655 14.715 -3.171 1.00 0.00 O ATOM 0 H ASP A 34 -6.099 10.181 -2.256 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.385 12.690 -0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.292 11.994 -3.111 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.548 13.432 -2.144 1.00 0.00 H new ATOM 481 N LYS A 35 -8.194 10.956 -0.563 1.00 0.00 N ATOM 482 CA LYS A 35 -9.267 10.621 0.365 1.00 0.00 C ATOM 483 C LYS A 35 -8.708 10.002 1.642 1.00 0.00 C ATOM 484 O LYS A 35 -8.871 10.550 2.733 1.00 0.00 O ATOM 485 CB LYS A 35 -10.254 9.654 -0.293 1.00 0.00 C ATOM 486 CG LYS A 35 -10.850 10.180 -1.587 1.00 0.00 C ATOM 487 CD LYS A 35 -10.264 9.474 -2.798 1.00 0.00 C ATOM 488 CE LYS A 35 -10.560 10.233 -4.083 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.333 9.406 -5.050 1.00 0.00 N ATOM 0 H LYS A 35 -8.274 10.512 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.789 11.542 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.746 8.711 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -11.061 9.439 0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.931 10.043 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.665 11.251 -1.665 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.186 9.372 -2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.674 8.466 -2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.121 11.138 -3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.623 10.548 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.514 9.959 -5.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.787 8.555 -5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.238 9.126 -4.621 1.00 0.00 H new ATOM 503 N THR A 36 -8.046 8.858 1.500 1.00 0.00 N ATOM 504 CA THR A 36 -7.463 8.165 2.642 1.00 0.00 C ATOM 505 C THR A 36 -6.144 8.806 3.058 1.00 0.00 C ATOM 506 O THR A 36 -5.733 8.708 4.214 1.00 0.00 O ATOM 507 CB THR A 36 -7.221 6.676 2.332 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.941 6.504 0.938 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.432 5.840 2.718 1.00 0.00 C ATOM 0 H THR A 36 -7.900 8.392 0.605 1.00 0.00 H new ATOM 0 HA THR A 36 -8.178 8.246 3.460 1.00 0.00 H new ATOM 0 HB THR A 36 -6.365 6.340 2.918 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.484 5.648 0.799 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.238 4.792 2.490 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.625 5.950 3.785 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.302 6.179 2.156 1.00 0.00 H new ATOM 517 N ASP A 37 -5.486 9.464 2.110 1.00 0.00 N ATOM 518 CA ASP A 37 -4.213 10.123 2.379 1.00 0.00 C ATOM 519 C ASP A 37 -3.156 9.110 2.806 1.00 0.00 C ATOM 520 O ASP A 37 -2.128 9.474 3.377 1.00 0.00 O ATOM 521 CB ASP A 37 -4.385 11.187 3.464 1.00 0.00 C ATOM 522 CG ASP A 37 -5.583 12.081 3.214 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.705 11.692 3.602 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.400 13.169 2.629 1.00 0.00 O ATOM 0 H ASP A 37 -5.813 9.555 1.148 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.879 10.603 1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.495 10.699 4.433 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.484 11.798 3.515 1.00 0.00 H new ATOM 529 N GLU A 38 -3.416 7.836 2.525 1.00 0.00 N ATOM 530 CA GLU A 38 -2.486 6.771 2.882 1.00 0.00 C ATOM 531 C GLU A 38 -1.164 6.930 2.137 1.00 0.00 C ATOM 532 O GLU A 38 -0.914 7.958 1.507 1.00 0.00 O ATOM 533 CB GLU A 38 -3.099 5.404 2.570 1.00 0.00 C ATOM 534 CG GLU A 38 -3.042 4.431 3.736 1.00 0.00 C ATOM 535 CD GLU A 38 -4.003 4.798 4.849 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.657 5.856 4.745 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.102 4.025 5.825 1.00 0.00 O ATOM 0 H GLU A 38 -4.262 7.517 2.052 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.290 6.838 3.952 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.139 5.541 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.578 4.968 1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.272 3.427 3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.027 4.403 4.132 1.00 0.00 H new ATOM 544 N ASP A 39 -0.322 5.906 2.214 1.00 0.00 N ATOM 545 CA ASP A 39 0.975 5.930 1.547 1.00 0.00 C ATOM 546 C ASP A 39 1.236 4.616 0.818 1.00 0.00 C ATOM 547 O ASP A 39 1.023 3.536 1.368 1.00 0.00 O ATOM 548 CB ASP A 39 2.089 6.196 2.561 1.00 0.00 C ATOM 549 CG ASP A 39 1.828 7.433 3.397 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.621 8.515 2.808 1.00 0.00 O ATOM 551 OD2 ASP A 39 1.831 7.320 4.641 1.00 0.00 O ATOM 0 H ASP A 39 -0.514 5.048 2.732 1.00 0.00 H new ATOM 0 HA ASP A 39 0.963 6.735 0.813 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.192 5.332 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.036 6.311 2.034 1.00 0.00 H new ATOM 556 N VAL A 40 1.698 4.716 -0.424 1.00 0.00 N ATOM 557 CA VAL A 40 1.989 3.536 -1.229 1.00 0.00 C ATOM 558 C VAL A 40 3.220 3.754 -2.101 1.00 0.00 C ATOM 559 O VAL A 40 3.653 4.888 -2.311 1.00 0.00 O ATOM 560 CB VAL A 40 0.796 3.163 -2.130 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.300 2.493 -1.315 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.263 4.396 -2.844 1.00 0.00 C ATOM 0 H VAL A 40 1.879 5.603 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 40 2.180 2.719 -0.533 1.00 0.00 H new ATOM 0 HB VAL A 40 1.139 2.454 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.134 2.237 -1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.092 1.586 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.644 3.175 -0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.579 4.115 -3.476 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.065 5.130 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.051 4.828 -3.461 1.00 0.00 H new ATOM 572 N CYS A 41 3.782 2.661 -2.606 1.00 0.00 N ATOM 573 CA CYS A 41 4.965 2.731 -3.456 1.00 0.00 C ATOM 574 C CYS A 41 4.580 2.662 -4.931 1.00 0.00 C ATOM 575 O CYS A 41 5.167 3.345 -5.769 1.00 0.00 O ATOM 576 CB CYS A 41 5.931 1.595 -3.116 1.00 0.00 C ATOM 577 SG CYS A 41 5.250 -0.070 -3.399 1.00 0.00 S ATOM 0 H CYS A 41 3.437 1.715 -2.441 1.00 0.00 H new ATOM 0 HA CYS A 41 5.458 3.685 -3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.836 1.712 -3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.224 1.683 -2.070 1.00 0.00 H new ATOM 0 HG CYS A 41 6.141 -0.963 -3.084 1.00 0.00 H new ATOM 582 N SER A 42 3.589 1.832 -5.239 1.00 0.00 N ATOM 583 CA SER A 42 3.127 1.670 -6.613 1.00 0.00 C ATOM 584 C SER A 42 1.641 1.995 -6.729 1.00 0.00 C ATOM 585 O SER A 42 1.017 2.453 -5.770 1.00 0.00 O ATOM 586 CB SER A 42 3.387 0.241 -7.096 1.00 0.00 C ATOM 587 OG SER A 42 4.771 -0.060 -7.076 1.00 0.00 O ATOM 0 H SER A 42 3.090 1.261 -4.556 1.00 0.00 H new ATOM 0 HA SER A 42 3.683 2.366 -7.241 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.849 -0.464 -6.462 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.000 0.120 -8.108 1.00 0.00 H new ATOM 0 HG SER A 42 5.083 -0.102 -6.148 1.00 0.00 H new ATOM 593 N LEU A 43 1.079 1.756 -7.909 1.00 0.00 N ATOM 594 CA LEU A 43 -0.334 2.024 -8.152 1.00 0.00 C ATOM 595 C LEU A 43 -1.198 0.863 -7.670 1.00 0.00 C ATOM 596 O LEU A 43 -2.321 1.064 -7.208 1.00 0.00 O ATOM 597 CB LEU A 43 -0.577 2.272 -9.642 1.00 0.00 C ATOM 598 CG LEU A 43 0.079 3.521 -10.230 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.396 3.752 -11.656 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.217 4.737 -9.364 1.00 0.00 C ATOM 0 H LEU A 43 1.580 1.377 -8.712 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.612 2.917 -7.592 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.222 1.404 -10.197 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.652 2.338 -9.808 1.00 0.00 H new ATOM 0 HG LEU A 43 1.158 3.367 -10.248 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.081 4.645 -12.058 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.133 2.892 -12.271 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.478 3.885 -11.662 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.258 5.617 -9.798 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.294 4.894 -9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.173 4.572 -8.360 1.00 0.00 H new ATOM 612 N GLU A 44 -0.666 -0.350 -7.780 1.00 0.00 N ATOM 613 CA GLU A 44 -1.389 -1.542 -7.353 1.00 0.00 C ATOM 614 C GLU A 44 -1.648 -1.513 -5.850 1.00 0.00 C ATOM 615 O GLU A 44 -2.669 -2.012 -5.374 1.00 0.00 O ATOM 616 CB GLU A 44 -0.603 -2.802 -7.722 1.00 0.00 C ATOM 617 CG GLU A 44 -1.223 -4.084 -7.191 1.00 0.00 C ATOM 618 CD GLU A 44 -0.428 -5.318 -7.572 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.760 -5.171 -7.927 1.00 0.00 O ATOM 620 OE2 GLU A 44 -0.993 -6.429 -7.514 1.00 0.00 O ATOM 0 H GLU A 44 0.262 -0.533 -8.161 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.349 -1.557 -7.869 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.527 -2.868 -8.807 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.412 -2.713 -7.336 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.297 -4.025 -6.105 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.239 -4.178 -7.575 1.00 0.00 H new ATOM 627 N CYS A 45 -0.717 -0.924 -5.106 1.00 0.00 N ATOM 628 CA CYS A 45 -0.842 -0.830 -3.657 1.00 0.00 C ATOM 629 C CYS A 45 -1.955 0.141 -3.269 1.00 0.00 C ATOM 630 O CYS A 45 -2.649 -0.059 -2.273 1.00 0.00 O ATOM 631 CB CYS A 45 0.482 -0.378 -3.038 1.00 0.00 C ATOM 632 SG CYS A 45 1.873 -1.513 -3.349 1.00 0.00 S ATOM 0 H CYS A 45 0.133 -0.505 -5.484 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.096 -1.819 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.736 0.607 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.349 -0.269 -1.962 1.00 0.00 H new ATOM 0 HG CYS A 45 2.989 -0.846 -3.335 1.00 0.00 H new ATOM 637 N LYS A 46 -2.118 1.193 -4.064 1.00 0.00 N ATOM 638 CA LYS A 46 -3.146 2.194 -3.807 1.00 0.00 C ATOM 639 C LYS A 46 -4.524 1.548 -3.710 1.00 0.00 C ATOM 640 O LYS A 46 -5.147 1.550 -2.649 1.00 0.00 O ATOM 641 CB LYS A 46 -3.144 3.252 -4.913 1.00 0.00 C ATOM 642 CG LYS A 46 -4.354 4.169 -4.879 1.00 0.00 C ATOM 643 CD LYS A 46 -4.047 5.521 -5.502 1.00 0.00 C ATOM 644 CE LYS A 46 -5.087 5.904 -6.544 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.500 6.730 -7.635 1.00 0.00 N ATOM 0 H LYS A 46 -1.551 1.374 -4.892 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.921 2.672 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.240 3.854 -4.827 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.104 2.753 -5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.181 3.701 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.678 4.308 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.014 6.283 -4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.060 5.494 -5.964 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.526 5.001 -6.968 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.895 6.456 -6.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.240 6.971 -8.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.103 7.604 -7.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.746 6.193 -8.109 1.00 0.00 H new ATOM 659 N ALA A 47 -4.992 0.993 -4.824 1.00 0.00 N ATOM 660 CA ALA A 47 -6.294 0.340 -4.862 1.00 0.00 C ATOM 661 C ALA A 47 -6.342 -0.847 -3.906 1.00 0.00 C ATOM 662 O ALA A 47 -7.396 -1.177 -3.361 1.00 0.00 O ATOM 663 CB ALA A 47 -6.617 -0.109 -6.280 1.00 0.00 C ATOM 0 H ALA A 47 -4.489 0.983 -5.711 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.044 1.062 -4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.592 -0.595 -6.294 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.634 0.757 -6.941 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.856 -0.811 -6.621 1.00 0.00 H new ATOM 669 N LYS A 48 -5.194 -1.485 -3.705 1.00 0.00 N ATOM 670 CA LYS A 48 -5.104 -2.635 -2.813 1.00 0.00 C ATOM 671 C LYS A 48 -5.504 -2.254 -1.391 1.00 0.00 C ATOM 672 O LYS A 48 -6.010 -3.084 -0.635 1.00 0.00 O ATOM 673 CB LYS A 48 -3.682 -3.201 -2.820 1.00 0.00 C ATOM 674 CG LYS A 48 -3.507 -4.397 -3.740 1.00 0.00 C ATOM 675 CD LYS A 48 -2.190 -5.110 -3.484 1.00 0.00 C ATOM 676 CE LYS A 48 -2.286 -6.047 -2.290 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.761 -7.404 -2.606 1.00 0.00 N ATOM 0 H LYS A 48 -4.313 -1.225 -4.148 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.794 -3.398 -3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.989 -2.416 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.411 -3.491 -1.805 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.333 -5.093 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.547 -4.067 -4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.904 -5.676 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.405 -4.374 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.727 -5.627 -1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.326 -6.125 -1.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.844 -8.012 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.310 -7.815 -3.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.762 -7.333 -2.885 1.00 0.00 H new ATOM 691 N HIS A 49 -5.276 -0.994 -1.034 1.00 0.00 N ATOM 692 CA HIS A 49 -5.615 -0.504 0.297 1.00 0.00 C ATOM 693 C HIS A 49 -7.000 0.135 0.303 1.00 0.00 C ATOM 694 O HIS A 49 -7.753 -0.001 1.269 1.00 0.00 O ATOM 695 CB HIS A 49 -4.572 0.509 0.771 1.00 0.00 C ATOM 696 CG HIS A 49 -4.977 1.253 2.006 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.923 0.702 3.269 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.445 2.513 2.166 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.341 1.590 4.152 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.663 2.698 3.509 1.00 0.00 N ATOM 0 H HIS A 49 -4.858 -0.294 -1.647 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.622 -1.354 0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.633 -0.011 0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.383 1.225 -0.029 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.609 -0.244 3.487 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.615 3.238 1.383 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.408 1.437 5.219 1.00 0.00 H new ATOM 708 N LEU A 50 -7.330 0.832 -0.778 1.00 0.00 N ATOM 709 CA LEU A 50 -8.626 1.493 -0.897 1.00 0.00 C ATOM 710 C LEU A 50 -9.762 0.477 -0.846 1.00 0.00 C ATOM 711 O LEU A 50 -10.674 0.590 -0.026 1.00 0.00 O ATOM 712 CB LEU A 50 -8.696 2.289 -2.201 1.00 0.00 C ATOM 713 CG LEU A 50 -7.769 3.501 -2.299 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.005 4.250 -3.601 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.969 4.424 -1.106 1.00 0.00 C ATOM 0 H LEU A 50 -6.719 0.955 -1.585 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.737 2.176 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.468 1.615 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.722 2.629 -2.341 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.738 3.147 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.336 5.109 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.809 3.586 -4.443 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.039 4.592 -3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.301 5.281 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.002 4.770 -1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.747 3.883 -0.186 1.00 0.00 H new ATOM 727 N LEU A 51 -9.700 -0.517 -1.725 1.00 0.00 N ATOM 728 CA LEU A 51 -10.723 -1.555 -1.780 1.00 0.00 C ATOM 729 C LEU A 51 -10.749 -2.362 -0.485 1.00 0.00 C ATOM 730 O LEU A 51 -11.709 -3.081 -0.211 1.00 0.00 O ATOM 731 CB LEU A 51 -10.471 -2.485 -2.968 1.00 0.00 C ATOM 732 CG LEU A 51 -9.827 -3.833 -2.640 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.789 -4.721 -3.875 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.426 -3.634 -2.081 1.00 0.00 C ATOM 0 H LEU A 51 -8.952 -0.626 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.691 -1.070 -1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.422 -2.671 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.833 -1.964 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.432 -4.327 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.328 -5.676 -3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.805 -4.892 -4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.207 -4.232 -4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.984 -4.604 -1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.810 -3.118 -2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.479 -3.037 -1.171 1.00 0.00 H new ATOM 746 N GLN A 52 -9.690 -2.233 0.308 1.00 0.00 N ATOM 747 CA GLN A 52 -9.594 -2.949 1.574 1.00 0.00 C ATOM 748 C GLN A 52 -10.187 -2.125 2.712 1.00 0.00 C ATOM 749 O GLN A 52 -10.633 -2.671 3.721 1.00 0.00 O ATOM 750 CB GLN A 52 -8.134 -3.289 1.882 1.00 0.00 C ATOM 751 CG GLN A 52 -7.708 -4.656 1.372 1.00 0.00 C ATOM 752 CD GLN A 52 -7.704 -5.711 2.460 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.428 -6.704 2.381 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.887 -5.501 3.486 1.00 0.00 N ATOM 0 H GLN A 52 -8.888 -1.640 0.096 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.164 -3.874 1.484 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.491 -2.528 1.439 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.980 -3.248 2.960 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.381 -4.967 0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.710 -4.583 0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.304 -4.664 3.511 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.842 -6.177 4.249 1.00 0.00 H new ATOM 763 N VAL A 53 -10.187 -0.806 2.543 1.00 0.00 N ATOM 764 CA VAL A 53 -10.726 0.094 3.556 1.00 0.00 C ATOM 765 C VAL A 53 -12.246 0.173 3.468 1.00 0.00 C ATOM 766 O VAL A 53 -12.921 0.484 4.450 1.00 0.00 O ATOM 767 CB VAL A 53 -10.141 1.512 3.415 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.782 2.457 4.420 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.629 1.483 3.587 1.00 0.00 C ATOM 0 H VAL A 53 -9.820 -0.337 1.715 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.441 -0.314 4.526 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.364 1.880 2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.356 3.454 4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.857 2.499 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.593 2.096 5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.232 2.493 3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.383 1.095 4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.188 0.841 2.825 1.00 0.00 H new