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 -161:sc= -0.589 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.803 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.747 USER MOD Set 1.4: A 42 SER OG : rot 66:sc= 0.624 USER MOD Set 1.5: A 45 CYS SG : rot 151:sc= 0.4 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 136:sc= -0.497 USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0789) USER MOD Single : A 36 THR OG1 : rot 177:sc= -0.531 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 HD1:sc= -1.12 K(o=-1.1,f=-3.2!) USER MOD Single : A 52 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.785 9.709 8.757 1.00 0.00 N ATOM 238 CA GLY A 18 9.899 10.844 8.574 1.00 0.00 C ATOM 239 C GLY A 18 9.123 10.770 7.274 1.00 0.00 C ATOM 240 O GLY A 18 8.034 11.330 7.162 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.200 10.893 9.409 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.483 11.764 8.593 1.00 0.00 H new ATOM 244 N GLU A 19 9.687 10.077 6.289 1.00 0.00 N ATOM 245 CA GLU A 19 9.041 9.935 4.989 1.00 0.00 C ATOM 246 C GLU A 19 7.917 8.904 5.050 1.00 0.00 C ATOM 247 O GLU A 19 7.858 8.066 5.950 1.00 0.00 O ATOM 248 CB GLU A 19 10.065 9.527 3.928 1.00 0.00 C ATOM 249 CG GLU A 19 10.520 10.678 3.047 1.00 0.00 C ATOM 250 CD GLU A 19 11.198 11.783 3.834 1.00 0.00 C ATOM 251 OE1 GLU A 19 12.301 11.541 4.366 1.00 0.00 O ATOM 252 OE2 GLU A 19 10.624 12.889 3.918 1.00 0.00 O ATOM 0 H GLU A 19 10.588 9.606 6.366 1.00 0.00 H new ATOM 0 HA GLU A 19 8.612 10.899 4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.934 9.093 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.634 8.748 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.208 10.301 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.659 11.089 2.519 1.00 0.00 H new ATOM 259 N PRO A 20 7.003 8.967 4.071 1.00 0.00 N ATOM 260 CA PRO A 20 5.864 8.048 3.990 1.00 0.00 C ATOM 261 C PRO A 20 6.290 6.628 3.635 1.00 0.00 C ATOM 262 O PRO A 20 7.300 6.423 2.961 1.00 0.00 O ATOM 263 CB PRO A 20 5.005 8.644 2.872 1.00 0.00 C ATOM 264 CG PRO A 20 5.962 9.412 2.027 1.00 0.00 C ATOM 265 CD PRO A 20 7.011 9.941 2.966 1.00 0.00 C ATOM 0 HA PRO A 20 5.344 7.959 4.944 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.507 7.864 2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.225 9.290 3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.407 8.774 1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.457 10.226 1.507 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.988 9.996 2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.769 10.945 3.314 1.00 0.00 H new ATOM 273 N ILE A 21 5.513 5.651 4.090 1.00 0.00 N ATOM 274 CA ILE A 21 5.810 4.250 3.819 1.00 0.00 C ATOM 275 C ILE A 21 4.553 3.491 3.406 1.00 0.00 C ATOM 276 O ILE A 21 3.459 3.766 3.900 1.00 0.00 O ATOM 277 CB ILE A 21 6.434 3.558 5.045 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.740 4.252 5.440 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.678 2.085 4.755 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.096 4.084 6.900 1.00 0.00 C ATOM 0 H ILE A 21 4.673 5.804 4.648 1.00 0.00 H new ATOM 0 HA ILE A 21 6.528 4.234 2.999 1.00 0.00 H new ATOM 0 HB ILE A 21 5.737 3.633 5.880 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.551 3.857 4.829 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.660 5.315 5.214 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.119 1.610 5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.732 1.599 4.517 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.358 1.989 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.033 4.601 7.108 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.303 4.505 7.519 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.209 3.024 7.127 1.00 0.00 H new ATOM 292 N CYS A 22 4.717 2.534 2.500 1.00 0.00 N ATOM 293 CA CYS A 22 3.596 1.733 2.021 1.00 0.00 C ATOM 294 C CYS A 22 2.782 1.184 3.189 1.00 0.00 C ATOM 295 O CYS A 22 3.337 0.777 4.210 1.00 0.00 O ATOM 296 CB CYS A 22 4.101 0.581 1.150 1.00 0.00 C ATOM 297 SG CYS A 22 2.965 0.113 -0.195 1.00 0.00 S ATOM 0 H CYS A 22 5.616 2.294 2.082 1.00 0.00 H new ATOM 0 HA CYS A 22 2.951 2.376 1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.062 0.860 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.276 -0.289 1.783 1.00 0.00 H new ATOM 0 HG CYS A 22 3.254 -1.085 -0.610 1.00 0.00 H new ATOM 302 N VAL A 23 1.462 1.176 3.031 1.00 0.00 N ATOM 303 CA VAL A 23 0.571 0.675 4.071 1.00 0.00 C ATOM 304 C VAL A 23 0.249 -0.799 3.856 1.00 0.00 C ATOM 305 O VAL A 23 -0.487 -1.405 4.635 1.00 0.00 O ATOM 306 CB VAL A 23 -0.744 1.475 4.115 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.509 2.858 4.704 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.354 1.576 2.725 1.00 0.00 C ATOM 0 H VAL A 23 0.986 1.511 2.193 1.00 0.00 H new ATOM 0 HA VAL A 23 1.093 0.795 5.020 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.448 0.947 4.758 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.450 3.408 4.727 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.121 2.761 5.718 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.212 3.397 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.283 2.145 2.776 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.656 2.080 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.561 0.576 2.345 1.00 0.00 H new ATOM 318 N VAL A 24 0.806 -1.372 2.794 1.00 0.00 N ATOM 319 CA VAL A 24 0.580 -2.777 2.477 1.00 0.00 C ATOM 320 C VAL A 24 1.897 -3.541 2.395 1.00 0.00 C ATOM 321 O VAL A 24 1.961 -4.728 2.718 1.00 0.00 O ATOM 322 CB VAL A 24 -0.177 -2.937 1.145 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.617 -2.467 1.290 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.532 -2.177 0.035 1.00 0.00 C ATOM 0 H VAL A 24 1.417 -0.885 2.139 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.026 -3.190 3.283 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.190 -3.994 0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.136 -2.587 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.118 -3.060 2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.629 -1.416 1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.016 -2.301 -0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.578 -1.118 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.543 -2.566 -0.084 1.00 0.00 H new ATOM 334 N CYS A 25 2.948 -2.853 1.961 1.00 0.00 N ATOM 335 CA CYS A 25 4.265 -3.465 1.835 1.00 0.00 C ATOM 336 C CYS A 25 5.076 -3.276 3.114 1.00 0.00 C ATOM 337 O CYS A 25 5.189 -4.188 3.931 1.00 0.00 O ATOM 338 CB CYS A 25 5.018 -2.865 0.647 1.00 0.00 C ATOM 339 SG CYS A 25 4.252 -3.209 -0.970 1.00 0.00 S ATOM 0 H CYS A 25 2.913 -1.870 1.690 1.00 0.00 H new ATOM 0 HA CYS A 25 4.128 -4.533 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.087 -1.786 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.037 -3.252 0.644 1.00 0.00 H new ATOM 0 HG CYS A 25 4.556 -2.260 -1.805 1.00 0.00 H new ATOM 344 N GLY A 26 5.640 -2.083 3.280 1.00 0.00 N ATOM 345 CA GLY A 26 6.434 -1.795 4.460 1.00 0.00 C ATOM 346 C GLY A 26 7.838 -1.339 4.118 1.00 0.00 C ATOM 347 O GLY A 26 8.815 -1.851 4.666 1.00 0.00 O ATOM 0 H GLY A 26 5.561 -1.311 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.938 -1.023 5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.487 -2.687 5.085 1.00 0.00 H new ATOM 351 N ARG A 27 7.941 -0.376 3.208 1.00 0.00 N ATOM 352 CA ARG A 27 9.236 0.146 2.791 1.00 0.00 C ATOM 353 C ARG A 27 9.187 1.664 2.639 1.00 0.00 C ATOM 354 O ARG A 27 9.711 2.399 3.476 1.00 0.00 O ATOM 355 CB ARG A 27 9.669 -0.496 1.472 1.00 0.00 C ATOM 356 CG ARG A 27 9.858 -2.001 1.561 1.00 0.00 C ATOM 357 CD ARG A 27 11.015 -2.364 2.479 1.00 0.00 C ATOM 358 NE ARG A 27 11.922 -3.328 1.862 1.00 0.00 N ATOM 359 CZ ARG A 27 13.009 -3.802 2.461 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.322 -3.403 3.686 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.785 -4.678 1.834 1.00 0.00 N ATOM 0 H ARG A 27 7.142 0.058 2.745 1.00 0.00 H new ATOM 0 HA ARG A 27 9.965 -0.101 3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.923 -0.277 0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.603 -0.040 1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.942 -2.463 1.929 1.00 0.00 H new ATOM 0 HG3 ARG A 27 10.041 -2.405 0.565 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.568 -1.461 2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.624 -2.778 3.409 1.00 0.00 H new ATOM 0 HE ARG A 27 11.709 -3.655 0.920 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.728 -2.731 4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.157 -3.768 4.144 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.547 -4.988 0.892 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.619 -5.041 2.295 1.00 0.00 H new ATOM 375 N TYR A 28 8.556 2.125 1.565 1.00 0.00 N ATOM 376 CA TYR A 28 8.441 3.554 1.301 1.00 0.00 C ATOM 377 C TYR A 28 7.192 3.857 0.479 1.00 0.00 C ATOM 378 O TYR A 28 6.760 3.045 -0.338 1.00 0.00 O ATOM 379 CB TYR A 28 9.684 4.060 0.567 1.00 0.00 C ATOM 380 CG TYR A 28 9.569 5.494 0.100 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.555 6.543 1.011 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.475 5.799 -1.252 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.449 7.854 0.589 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.371 7.107 -1.684 1.00 0.00 C ATOM 385 CZ TYR A 28 9.358 8.131 -0.759 1.00 0.00 C ATOM 386 OH TYR A 28 9.254 9.435 -1.185 1.00 0.00 O ATOM 0 H TYR A 28 8.116 1.530 0.863 1.00 0.00 H new ATOM 0 HA TYR A 28 8.358 4.069 2.258 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.547 3.969 1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.873 3.420 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.628 6.330 2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.483 5.000 -1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.437 8.658 1.311 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.300 7.327 -2.739 1.00 0.00 H new ATOM 0 HH TYR A 28 9.200 9.456 -2.163 1.00 0.00 H new ATOM 396 N GLY A 29 6.616 5.035 0.701 1.00 0.00 N ATOM 397 CA GLY A 29 5.423 5.427 -0.027 1.00 0.00 C ATOM 398 C GLY A 29 5.643 6.660 -0.880 1.00 0.00 C ATOM 399 O GLY A 29 5.308 7.772 -0.472 1.00 0.00 O ATOM 0 H GLY A 29 6.954 5.725 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.102 4.602 -0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.616 5.618 0.680 1.00 0.00 H new ATOM 403 N GLU A 30 6.210 6.464 -2.066 1.00 0.00 N ATOM 404 CA GLU A 30 6.476 7.571 -2.977 1.00 0.00 C ATOM 405 C GLU A 30 5.182 8.278 -3.368 1.00 0.00 C ATOM 406 O GLU A 30 5.198 9.425 -3.814 1.00 0.00 O ATOM 407 CB GLU A 30 7.194 7.067 -4.231 1.00 0.00 C ATOM 408 CG GLU A 30 8.027 8.132 -4.925 1.00 0.00 C ATOM 409 CD GLU A 30 7.388 8.630 -6.206 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.527 7.947 -7.243 1.00 0.00 O ATOM 411 OE2 GLU A 30 6.749 9.702 -6.173 1.00 0.00 O ATOM 0 H GLU A 30 6.494 5.550 -2.418 1.00 0.00 H new ATOM 0 HA GLU A 30 7.118 8.285 -2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.840 6.232 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.454 6.682 -4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.174 8.972 -4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.014 7.727 -5.149 1.00 0.00 H new ATOM 418 N TYR A 31 4.062 7.584 -3.198 1.00 0.00 N ATOM 419 CA TYR A 31 2.758 8.143 -3.535 1.00 0.00 C ATOM 420 C TYR A 31 1.868 8.234 -2.299 1.00 0.00 C ATOM 421 O TYR A 31 1.988 7.430 -1.374 1.00 0.00 O ATOM 422 CB TYR A 31 2.076 7.291 -4.607 1.00 0.00 C ATOM 423 CG TYR A 31 2.907 7.113 -5.857 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.568 8.190 -6.435 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.031 5.868 -6.461 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.327 8.032 -7.578 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.789 5.700 -7.603 1.00 0.00 C ATOM 428 CZ TYR A 31 4.436 6.785 -8.158 1.00 0.00 C ATOM 429 OH TYR A 31 5.191 6.622 -9.297 1.00 0.00 O ATOM 0 H TYR A 31 4.031 6.634 -2.829 1.00 0.00 H new ATOM 0 HA TYR A 31 2.912 9.149 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.848 6.310 -4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.125 7.752 -4.875 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.487 9.167 -5.983 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.526 5.017 -6.030 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.833 8.880 -8.015 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.875 4.725 -8.059 1.00 0.00 H new ATOM 0 HH TYR A 31 5.164 5.683 -9.576 1.00 0.00 H new ATOM 439 N ILE A 32 0.975 9.218 -2.292 1.00 0.00 N ATOM 440 CA ILE A 32 0.063 9.413 -1.172 1.00 0.00 C ATOM 441 C ILE A 32 -1.359 9.672 -1.659 1.00 0.00 C ATOM 442 O ILE A 32 -1.591 10.554 -2.487 1.00 0.00 O ATOM 443 CB ILE A 32 0.510 10.587 -0.281 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.837 10.258 0.407 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.562 10.907 0.751 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.046 10.797 -0.325 1.00 0.00 C ATOM 0 H ILE A 32 0.864 9.892 -3.049 1.00 0.00 H new ATOM 0 HA ILE A 32 0.082 8.494 -0.586 1.00 0.00 H new ATOM 0 HB ILE A 32 0.656 11.465 -0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.823 10.664 1.418 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.931 9.176 0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.231 11.739 1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.487 11.179 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.737 10.032 1.378 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.951 10.527 0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.084 10.371 -1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.975 11.882 -0.395 1.00 0.00 H new ATOM 458 N CYS A 33 -2.306 8.899 -1.139 1.00 0.00 N ATOM 459 CA CYS A 33 -3.706 9.045 -1.520 1.00 0.00 C ATOM 460 C CYS A 33 -4.285 10.347 -0.975 1.00 0.00 C ATOM 461 O CYS A 33 -3.582 11.132 -0.340 1.00 0.00 O ATOM 462 CB CYS A 33 -4.522 7.857 -1.009 1.00 0.00 C ATOM 463 SG CYS A 33 -5.581 7.095 -2.262 1.00 0.00 S ATOM 0 H CYS A 33 -2.130 8.165 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.760 9.072 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.839 7.102 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.143 8.188 -0.176 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.485 5.801 -2.183 1.00 0.00 H new ATOM 469 N ASP A 34 -5.570 10.569 -1.229 1.00 0.00 N ATOM 470 CA ASP A 34 -6.244 11.776 -0.765 1.00 0.00 C ATOM 471 C ASP A 34 -7.217 11.454 0.365 1.00 0.00 C ATOM 472 O ASP A 34 -7.096 11.979 1.472 1.00 0.00 O ATOM 473 CB ASP A 34 -6.988 12.447 -1.920 1.00 0.00 C ATOM 474 CG ASP A 34 -6.489 13.852 -2.192 1.00 0.00 C ATOM 475 OD1 ASP A 34 -5.284 14.105 -1.985 1.00 0.00 O ATOM 476 OD2 ASP A 34 -7.304 14.700 -2.612 1.00 0.00 O ATOM 0 H ASP A 34 -6.166 9.929 -1.754 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.487 12.462 -0.384 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.874 11.844 -2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.053 12.481 -1.691 1.00 0.00 H new ATOM 481 N LYS A 35 -8.184 10.589 0.078 1.00 0.00 N ATOM 482 CA LYS A 35 -9.179 10.196 1.069 1.00 0.00 C ATOM 483 C LYS A 35 -8.509 9.735 2.359 1.00 0.00 C ATOM 484 O LYS A 35 -8.543 10.434 3.373 1.00 0.00 O ATOM 485 CB LYS A 35 -10.067 9.079 0.515 1.00 0.00 C ATOM 486 CG LYS A 35 -10.858 9.486 -0.716 1.00 0.00 C ATOM 487 CD LYS A 35 -11.033 8.320 -1.676 1.00 0.00 C ATOM 488 CE LYS A 35 -11.507 8.791 -3.043 1.00 0.00 C ATOM 489 NZ LYS A 35 -10.416 9.455 -3.809 1.00 0.00 N ATOM 0 H LYS A 35 -8.300 10.146 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.797 11.066 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.444 8.219 0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.760 8.758 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.836 9.860 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.347 10.304 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.087 7.788 -1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.753 7.613 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.883 7.940 -3.610 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.339 9.485 -2.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.712 9.579 -4.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.213 10.385 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.560 8.866 -3.775 1.00 0.00 H new ATOM 503 N THR A 36 -7.900 8.554 2.315 1.00 0.00 N ATOM 504 CA THR A 36 -7.222 8.000 3.481 1.00 0.00 C ATOM 505 C THR A 36 -5.894 8.705 3.731 1.00 0.00 C ATOM 506 O THR A 36 -5.354 8.658 4.836 1.00 0.00 O ATOM 507 CB THR A 36 -6.966 6.490 3.316 1.00 0.00 C ATOM 508 OG1 THR A 36 -5.966 6.269 2.315 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.246 5.763 2.932 1.00 0.00 C ATOM 0 H THR A 36 -7.862 7.963 1.485 1.00 0.00 H new ATOM 0 HA THR A 36 -7.880 8.158 4.335 1.00 0.00 H new ATOM 0 HB THR A 36 -6.616 6.097 4.270 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.773 5.310 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.040 4.698 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.995 5.909 3.711 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.621 6.160 1.989 1.00 0.00 H new ATOM 517 N ASP A 37 -5.373 9.359 2.698 1.00 0.00 N ATOM 518 CA ASP A 37 -4.108 10.076 2.807 1.00 0.00 C ATOM 519 C ASP A 37 -2.962 9.114 3.103 1.00 0.00 C ATOM 520 O ASP A 37 -1.881 9.531 3.520 1.00 0.00 O ATOM 521 CB ASP A 37 -4.192 11.140 3.902 1.00 0.00 C ATOM 522 CG ASP A 37 -5.427 12.010 3.769 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.350 13.047 3.078 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.470 11.654 4.357 1.00 0.00 O ATOM 0 H ASP A 37 -5.807 9.407 1.776 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.912 10.564 1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.197 10.654 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.302 11.768 3.863 1.00 0.00 H new ATOM 529 N GLU A 38 -3.206 7.825 2.886 1.00 0.00 N ATOM 530 CA GLU A 38 -2.194 6.804 3.132 1.00 0.00 C ATOM 531 C GLU A 38 -1.024 6.954 2.164 1.00 0.00 C ATOM 532 O GLU A 38 -0.979 7.892 1.368 1.00 0.00 O ATOM 533 CB GLU A 38 -2.805 5.408 3.000 1.00 0.00 C ATOM 534 CG GLU A 38 -3.719 5.031 4.154 1.00 0.00 C ATOM 535 CD GLU A 38 -3.107 5.339 5.507 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.189 6.506 5.942 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.548 4.413 6.130 1.00 0.00 O ATOM 0 H GLU A 38 -4.095 7.463 2.541 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.821 6.935 4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.369 5.354 2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.002 4.674 2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.663 5.568 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.950 3.967 4.097 1.00 0.00 H new ATOM 544 N ASP A 39 -0.079 6.023 2.239 1.00 0.00 N ATOM 545 CA ASP A 39 1.091 6.049 1.370 1.00 0.00 C ATOM 546 C ASP A 39 1.302 4.695 0.701 1.00 0.00 C ATOM 547 O ASP A 39 1.055 3.649 1.301 1.00 0.00 O ATOM 548 CB ASP A 39 2.337 6.436 2.169 1.00 0.00 C ATOM 549 CG ASP A 39 2.092 7.617 3.088 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.351 8.537 2.686 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.643 7.621 4.209 1.00 0.00 O ATOM 0 H ASP A 39 -0.101 5.241 2.893 1.00 0.00 H new ATOM 0 HA ASP A 39 0.920 6.795 0.594 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.666 5.581 2.760 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.146 6.677 1.480 1.00 0.00 H new ATOM 556 N VAL A 40 1.758 4.722 -0.548 1.00 0.00 N ATOM 557 CA VAL A 40 2.002 3.497 -1.299 1.00 0.00 C ATOM 558 C VAL A 40 3.230 3.635 -2.193 1.00 0.00 C ATOM 559 O VAL A 40 3.695 4.744 -2.459 1.00 0.00 O ATOM 560 CB VAL A 40 0.788 3.121 -2.169 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.320 2.529 -1.312 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.287 4.335 -2.938 1.00 0.00 C ATOM 0 H VAL A 40 1.966 5.579 -1.060 1.00 0.00 H new ATOM 0 HA VAL A 40 2.175 2.707 -0.568 1.00 0.00 H new ATOM 0 HB VAL A 40 1.100 2.366 -2.890 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.169 2.269 -1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.047 1.633 -0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.633 3.260 -0.566 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.571 4.051 -3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.009 5.114 -2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.082 4.711 -3.583 1.00 0.00 H new ATOM 572 N CYS A 41 3.750 2.503 -2.654 1.00 0.00 N ATOM 573 CA CYS A 41 4.924 2.496 -3.518 1.00 0.00 C ATOM 574 C CYS A 41 4.529 2.242 -4.970 1.00 0.00 C ATOM 575 O CYS A 41 5.106 2.821 -5.891 1.00 0.00 O ATOM 576 CB CYS A 41 5.918 1.429 -3.054 1.00 0.00 C ATOM 577 SG CYS A 41 5.310 -0.279 -3.227 1.00 0.00 S ATOM 0 H CYS A 41 3.376 1.578 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 41 5.397 3.476 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.841 1.534 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.168 1.610 -2.009 1.00 0.00 H new ATOM 0 HG CYS A 41 6.221 -1.108 -2.811 1.00 0.00 H new ATOM 582 N SER A 42 3.542 1.374 -5.166 1.00 0.00 N ATOM 583 CA SER A 42 3.073 1.041 -6.506 1.00 0.00 C ATOM 584 C SER A 42 1.582 1.336 -6.647 1.00 0.00 C ATOM 585 O SER A 42 0.819 1.212 -5.689 1.00 0.00 O ATOM 586 CB SER A 42 3.344 -0.434 -6.812 1.00 0.00 C ATOM 587 OG SER A 42 4.672 -0.790 -6.471 1.00 0.00 O ATOM 0 H SER A 42 3.052 0.889 -4.415 1.00 0.00 H new ATOM 0 HA SER A 42 3.618 1.659 -7.220 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.643 -1.058 -6.258 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.173 -0.626 -7.871 1.00 0.00 H new ATOM 0 HG SER A 42 4.787 -0.731 -5.500 1.00 0.00 H new ATOM 593 N LEU A 43 1.175 1.726 -7.850 1.00 0.00 N ATOM 594 CA LEU A 43 -0.224 2.040 -8.120 1.00 0.00 C ATOM 595 C LEU A 43 -1.133 0.901 -7.670 1.00 0.00 C ATOM 596 O LEU A 43 -2.275 1.127 -7.271 1.00 0.00 O ATOM 597 CB LEU A 43 -0.427 2.312 -9.611 1.00 0.00 C ATOM 598 CG LEU A 43 -0.266 3.765 -10.057 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.493 3.893 -11.555 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.223 4.667 -9.291 1.00 0.00 C ATOM 0 H LEU A 43 1.794 1.832 -8.654 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.487 2.935 -7.555 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.281 1.701 -10.171 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.426 1.977 -9.888 1.00 0.00 H new ATOM 0 HG LEU A 43 0.754 4.081 -9.838 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.374 4.935 -11.853 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.233 3.278 -12.087 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.501 3.558 -11.800 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.095 5.698 -9.621 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.249 4.351 -9.478 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.012 4.599 -8.224 1.00 0.00 H new ATOM 612 N GLU A 44 -0.618 -0.323 -7.735 1.00 0.00 N ATOM 613 CA GLU A 44 -1.384 -1.496 -7.333 1.00 0.00 C ATOM 614 C GLU A 44 -1.678 -1.467 -5.836 1.00 0.00 C ATOM 615 O GLU A 44 -2.752 -1.877 -5.395 1.00 0.00 O ATOM 616 CB GLU A 44 -0.624 -2.776 -7.690 1.00 0.00 C ATOM 617 CG GLU A 44 -1.349 -4.048 -7.283 1.00 0.00 C ATOM 618 CD GLU A 44 -0.558 -5.300 -7.608 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.513 -5.499 -6.996 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.008 -6.079 -8.473 1.00 0.00 O ATOM 0 H GLU A 44 0.326 -0.527 -8.062 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.331 -1.482 -7.872 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.448 -2.796 -8.766 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.353 -2.755 -7.208 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.552 -4.019 -6.213 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.313 -4.090 -7.790 1.00 0.00 H new ATOM 627 N CYS A 45 -0.716 -0.980 -5.059 1.00 0.00 N ATOM 628 CA CYS A 45 -0.870 -0.898 -3.612 1.00 0.00 C ATOM 629 C CYS A 45 -1.978 0.082 -3.238 1.00 0.00 C ATOM 630 O CYS A 45 -2.712 -0.132 -2.273 1.00 0.00 O ATOM 631 CB CYS A 45 0.447 -0.467 -2.962 1.00 0.00 C ATOM 632 SG CYS A 45 1.811 -1.653 -3.190 1.00 0.00 S ATOM 0 H CYS A 45 0.179 -0.636 -5.408 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.143 -1.887 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.745 0.497 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.282 -0.320 -1.895 1.00 0.00 H new ATOM 0 HG CYS A 45 2.945 -1.017 -3.180 1.00 0.00 H new ATOM 637 N LYS A 46 -2.095 1.158 -4.008 1.00 0.00 N ATOM 638 CA LYS A 46 -3.114 2.171 -3.761 1.00 0.00 C ATOM 639 C LYS A 46 -4.502 1.541 -3.693 1.00 0.00 C ATOM 640 O LYS A 46 -5.152 1.561 -2.649 1.00 0.00 O ATOM 641 CB LYS A 46 -3.079 3.238 -4.857 1.00 0.00 C ATOM 642 CG LYS A 46 -4.286 4.160 -4.847 1.00 0.00 C ATOM 643 CD LYS A 46 -3.934 5.545 -5.364 1.00 0.00 C ATOM 644 CE LYS A 46 -4.993 6.067 -6.323 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.526 7.273 -7.062 1.00 0.00 N ATOM 0 H LYS A 46 -1.495 1.351 -4.810 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.899 2.640 -2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.175 3.836 -4.742 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.015 2.747 -5.828 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.077 3.731 -5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.677 4.238 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.831 6.233 -4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.969 5.512 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.256 5.284 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.899 6.310 -5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.276 7.598 -7.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.299 8.029 -6.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.677 7.035 -7.613 1.00 0.00 H new ATOM 659 N ALA A 47 -4.947 0.982 -4.814 1.00 0.00 N ATOM 660 CA ALA A 47 -6.256 0.344 -4.880 1.00 0.00 C ATOM 661 C ALA A 47 -6.334 -0.850 -3.934 1.00 0.00 C ATOM 662 O ALA A 47 -7.404 -1.184 -3.426 1.00 0.00 O ATOM 663 CB ALA A 47 -6.559 -0.090 -6.307 1.00 0.00 C ATOM 0 H ALA A 47 -4.421 0.958 -5.688 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.004 1.072 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.539 -0.565 -6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.554 0.782 -6.961 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.801 -0.798 -6.641 1.00 0.00 H new ATOM 669 N LYS A 48 -5.193 -1.490 -3.702 1.00 0.00 N ATOM 670 CA LYS A 48 -5.130 -2.646 -2.816 1.00 0.00 C ATOM 671 C LYS A 48 -5.559 -2.272 -1.401 1.00 0.00 C ATOM 672 O LYS A 48 -6.072 -3.107 -0.656 1.00 0.00 O ATOM 673 CB LYS A 48 -3.712 -3.223 -2.795 1.00 0.00 C ATOM 674 CG LYS A 48 -3.565 -4.504 -3.598 1.00 0.00 C ATOM 675 CD LYS A 48 -2.415 -5.353 -3.085 1.00 0.00 C ATOM 676 CE LYS A 48 -2.822 -6.164 -1.864 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.650 -7.627 -2.087 1.00 0.00 N ATOM 0 H LYS A 48 -4.299 -1.227 -4.116 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.817 -3.401 -3.197 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.020 -2.477 -3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.423 -3.416 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.492 -5.075 -3.547 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.399 -4.260 -4.647 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.078 -6.025 -3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.572 -4.710 -2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.224 -5.855 -1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.863 -5.954 -1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.938 -8.145 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.240 -7.928 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.652 -7.831 -2.296 1.00 0.00 H new ATOM 691 N HIS A 49 -5.346 -1.011 -1.037 1.00 0.00 N ATOM 692 CA HIS A 49 -5.712 -0.526 0.289 1.00 0.00 C ATOM 693 C HIS A 49 -7.105 0.098 0.273 1.00 0.00 C ATOM 694 O HIS A 49 -7.891 -0.091 1.203 1.00 0.00 O ATOM 695 CB HIS A 49 -4.688 0.497 0.782 1.00 0.00 C ATOM 696 CG HIS A 49 -5.096 1.192 2.044 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.829 0.688 3.300 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.752 2.359 2.240 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.306 1.514 4.214 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.871 2.537 3.597 1.00 0.00 N ATOM 0 H HIS A 49 -4.922 -0.307 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.721 -1.377 0.971 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.735 -0.005 0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.526 1.242 0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.115 3.027 1.472 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.245 1.377 5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.322 3.330 4.054 1.00 0.00 H new ATOM 708 N LEU A 50 -7.403 0.841 -0.787 1.00 0.00 N ATOM 709 CA LEU A 50 -8.701 1.493 -0.923 1.00 0.00 C ATOM 710 C LEU A 50 -9.831 0.469 -0.894 1.00 0.00 C ATOM 711 O LEU A 50 -10.756 0.572 -0.088 1.00 0.00 O ATOM 712 CB LEU A 50 -8.756 2.295 -2.224 1.00 0.00 C ATOM 713 CG LEU A 50 -7.811 3.494 -2.315 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.061 4.274 -3.597 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.974 4.395 -1.100 1.00 0.00 C ATOM 0 H LEU A 50 -6.764 1.007 -1.564 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.830 2.171 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.536 1.621 -3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.777 2.651 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.786 3.124 -2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.380 5.123 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.893 3.625 -4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.090 4.633 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.294 5.243 -1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.001 4.757 -1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.744 3.832 -0.196 1.00 0.00 H new ATOM 727 N LEU A 51 -9.748 -0.520 -1.778 1.00 0.00 N ATOM 728 CA LEU A 51 -10.762 -1.565 -1.853 1.00 0.00 C ATOM 729 C LEU A 51 -10.797 -2.384 -0.566 1.00 0.00 C ATOM 730 O LEU A 51 -11.753 -3.116 -0.311 1.00 0.00 O ATOM 731 CB LEU A 51 -10.490 -2.483 -3.047 1.00 0.00 C ATOM 732 CG LEU A 51 -9.858 -3.836 -2.722 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.806 -4.713 -3.964 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.463 -3.648 -2.142 1.00 0.00 C ATOM 0 H LEU A 51 -8.989 -0.620 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.732 -1.086 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.432 -2.660 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.837 -1.957 -3.743 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.477 -4.334 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.353 -5.672 -3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.817 -4.876 -4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.211 -4.220 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.028 -4.622 -1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.835 -3.129 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.526 -3.058 -1.227 1.00 0.00 H new ATOM 746 N GLN A 52 -9.750 -2.252 0.242 1.00 0.00 N ATOM 747 CA GLN A 52 -9.663 -2.978 1.503 1.00 0.00 C ATOM 748 C GLN A 52 -10.255 -2.159 2.645 1.00 0.00 C ATOM 749 O GLN A 52 -10.660 -2.707 3.670 1.00 0.00 O ATOM 750 CB GLN A 52 -8.207 -3.330 1.813 1.00 0.00 C ATOM 751 CG GLN A 52 -7.790 -4.700 1.304 1.00 0.00 C ATOM 752 CD GLN A 52 -7.804 -5.756 2.392 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.442 -6.800 2.251 1.00 0.00 O ATOM 754 NE2 GLN A 52 -7.100 -5.490 3.486 1.00 0.00 N ATOM 0 H GLN A 52 -8.951 -1.649 0.046 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.239 -3.898 1.404 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.557 -2.574 1.371 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.054 -3.290 2.892 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.460 -5.004 0.499 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.789 -4.636 0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.586 -4.612 3.561 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -7.073 -6.164 4.252 1.00 0.00 H new ATOM 763 N VAL A 53 -10.302 -0.844 2.461 1.00 0.00 N ATOM 764 CA VAL A 53 -10.846 0.051 3.475 1.00 0.00 C ATOM 765 C VAL A 53 -12.369 0.075 3.427 1.00 0.00 C ATOM 766 O VAL A 53 -13.028 0.396 4.417 1.00 0.00 O ATOM 767 CB VAL A 53 -10.315 1.487 3.300 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.959 2.421 4.312 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.799 1.513 3.427 1.00 0.00 C ATOM 0 H VAL A 53 -9.970 -0.374 1.619 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.522 -0.333 4.442 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.579 1.835 2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.572 3.430 4.173 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -12.039 2.424 4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.728 2.079 5.321 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.441 2.535 3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.510 1.146 4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.359 0.877 2.659 1.00 0.00 H new