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 36 THR OG1 : rot -140:sc= -0.422 USER MOD Set 1.2: A 49 HIS : no HE2:sc= -1.47 K(o=-1.9,f=-5.1!) USER MOD Set 2.1: A 22 CYS SG : rot -160:sc= -0.924 USER MOD Set 2.2: A 25 CYS SG : rot 153:sc= 0.693 USER MOD Set 2.3: A 41 CYS SG : rot 180:sc= 0.197 USER MOD Set 2.4: A 42 SER OG : rot 67:sc= 0.0583 USER MOD Set 2.5: A 45 CYS SG : rot 151:sc= 0.292 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= -0.909 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.641 9.601 8.939 1.00 0.00 N ATOM 238 CA GLY A 18 9.849 10.796 8.712 1.00 0.00 C ATOM 239 C GLY A 18 9.103 10.755 7.394 1.00 0.00 C ATOM 240 O GLY A 18 8.053 11.380 7.249 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.135 10.915 9.527 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.501 11.669 8.730 1.00 0.00 H new ATOM 244 N GLU A 19 9.648 10.020 6.429 1.00 0.00 N ATOM 245 CA GLU A 19 9.027 9.904 5.115 1.00 0.00 C ATOM 246 C GLU A 19 7.909 8.865 5.132 1.00 0.00 C ATOM 247 O GLU A 19 7.840 8.004 6.010 1.00 0.00 O ATOM 248 CB GLU A 19 10.072 9.527 4.064 1.00 0.00 C ATOM 249 CG GLU A 19 10.554 10.706 3.235 1.00 0.00 C ATOM 250 CD GLU A 19 11.506 11.606 3.999 1.00 0.00 C ATOM 251 OE1 GLU A 19 12.647 11.173 4.265 1.00 0.00 O ATOM 252 OE2 GLU A 19 11.110 12.743 4.332 1.00 0.00 O ATOM 0 H GLU A 19 10.517 9.497 6.533 1.00 0.00 H new ATOM 0 HA GLU A 19 8.597 10.872 4.858 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.927 9.070 4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.650 8.774 3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.051 10.336 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.694 11.289 2.905 1.00 0.00 H new ATOM 259 N PRO A 20 7.012 8.946 4.138 1.00 0.00 N ATOM 260 CA PRO A 20 5.881 8.021 4.015 1.00 0.00 C ATOM 261 C PRO A 20 6.323 6.612 3.633 1.00 0.00 C ATOM 262 O PRO A 20 7.333 6.432 2.953 1.00 0.00 O ATOM 263 CB PRO A 20 5.038 8.639 2.897 1.00 0.00 C ATOM 264 CG PRO A 20 6.004 9.432 2.088 1.00 0.00 C ATOM 265 CD PRO A 20 7.033 9.946 3.057 1.00 0.00 C ATOM 0 HA PRO A 20 5.345 7.905 4.957 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.555 7.870 2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.247 9.271 3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.467 8.815 1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.503 10.255 1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.018 10.019 2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.778 10.940 3.424 1.00 0.00 H new ATOM 273 N ILE A 21 5.560 5.618 4.074 1.00 0.00 N ATOM 274 CA ILE A 21 5.872 4.226 3.777 1.00 0.00 C ATOM 275 C ILE A 21 4.621 3.457 3.365 1.00 0.00 C ATOM 276 O ILE A 21 3.530 3.705 3.877 1.00 0.00 O ATOM 277 CB ILE A 21 6.518 3.523 4.986 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.820 4.225 5.376 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.774 2.057 4.671 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.222 3.996 6.816 1.00 0.00 C ATOM 0 H ILE A 21 4.721 5.751 4.639 1.00 0.00 H new ATOM 0 HA ILE A 21 6.581 4.232 2.949 1.00 0.00 H new ATOM 0 HB ILE A 21 5.831 3.579 5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.621 3.876 4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.712 5.296 5.203 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.231 1.574 5.535 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.830 1.565 4.437 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.445 1.980 3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.154 4.523 7.022 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.440 4.371 7.476 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.363 2.929 6.989 1.00 0.00 H new ATOM 292 N CYS A 22 4.788 2.522 2.436 1.00 0.00 N ATOM 293 CA CYS A 22 3.673 1.714 1.955 1.00 0.00 C ATOM 294 C CYS A 22 2.888 1.121 3.121 1.00 0.00 C ATOM 295 O CYS A 22 3.467 0.687 4.117 1.00 0.00 O ATOM 296 CB CYS A 22 4.183 0.594 1.046 1.00 0.00 C ATOM 297 SG CYS A 22 3.027 0.131 -0.284 1.00 0.00 S ATOM 0 H CYS A 22 5.685 2.305 2.001 1.00 0.00 H new ATOM 0 HA CYS A 22 3.007 2.361 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.128 0.905 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.392 -0.286 1.654 1.00 0.00 H new ATOM 0 HG CYS A 22 3.327 -1.054 -0.727 1.00 0.00 H new ATOM 302 N VAL A 23 1.565 1.106 2.989 1.00 0.00 N ATOM 303 CA VAL A 23 0.699 0.566 4.030 1.00 0.00 C ATOM 304 C VAL A 23 0.379 -0.902 3.771 1.00 0.00 C ATOM 305 O VAL A 23 -0.319 -1.545 4.557 1.00 0.00 O ATOM 306 CB VAL A 23 -0.618 1.357 4.132 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.379 2.711 4.783 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.248 1.521 2.757 1.00 0.00 C ATOM 0 H VAL A 23 1.070 1.462 2.171 1.00 0.00 H new ATOM 0 HA VAL A 23 1.241 0.657 4.971 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.311 0.797 4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.321 3.256 4.846 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.025 2.567 5.785 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.331 3.282 4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.178 2.082 2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.561 2.059 2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.457 0.539 2.333 1.00 0.00 H new ATOM 318 N VAL A 24 0.894 -1.428 2.664 1.00 0.00 N ATOM 319 CA VAL A 24 0.664 -2.822 2.302 1.00 0.00 C ATOM 320 C VAL A 24 1.980 -3.581 2.177 1.00 0.00 C ATOM 321 O VAL A 24 2.032 -4.794 2.385 1.00 0.00 O ATOM 322 CB VAL A 24 -0.110 -2.936 0.975 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.524 -2.398 1.134 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.627 -2.204 -0.136 1.00 0.00 C ATOM 0 H VAL A 24 1.473 -0.910 2.003 1.00 0.00 H new ATOM 0 HA VAL A 24 0.068 -3.263 3.101 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.177 -3.989 0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.056 -2.487 0.187 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.048 -2.971 1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.483 -1.350 1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.066 -2.295 -1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.727 -1.151 0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.617 -2.641 -0.265 1.00 0.00 H new ATOM 334 N CYS A 25 3.043 -2.860 1.835 1.00 0.00 N ATOM 335 CA CYS A 25 4.360 -3.465 1.682 1.00 0.00 C ATOM 336 C CYS A 25 5.192 -3.284 2.949 1.00 0.00 C ATOM 337 O CYS A 25 5.310 -4.199 3.762 1.00 0.00 O ATOM 338 CB CYS A 25 5.091 -2.849 0.487 1.00 0.00 C ATOM 339 SG CYS A 25 4.299 -3.181 -1.120 1.00 0.00 S ATOM 0 H CYS A 25 3.017 -1.856 1.659 1.00 0.00 H new ATOM 0 HA CYS A 25 4.224 -4.532 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.157 -1.771 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.112 -3.231 0.463 1.00 0.00 H new ATOM 0 HG CYS A 25 4.589 -2.226 -1.953 1.00 0.00 H new ATOM 344 N GLY A 26 5.768 -2.096 3.108 1.00 0.00 N ATOM 345 CA GLY A 26 6.581 -1.817 4.277 1.00 0.00 C ATOM 346 C GLY A 26 7.976 -1.346 3.914 1.00 0.00 C ATOM 347 O GLY A 26 8.965 -1.841 4.454 1.00 0.00 O ATOM 0 H GLY A 26 5.686 -1.322 2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.090 -1.056 4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.652 -2.716 4.889 1.00 0.00 H new ATOM 351 N ARG A 27 8.055 -0.389 2.995 1.00 0.00 N ATOM 352 CA ARG A 27 9.340 0.145 2.558 1.00 0.00 C ATOM 353 C ARG A 27 9.287 1.667 2.451 1.00 0.00 C ATOM 354 O ARG A 27 9.854 2.377 3.282 1.00 0.00 O ATOM 355 CB ARG A 27 9.735 -0.458 1.209 1.00 0.00 C ATOM 356 CG ARG A 27 9.879 -1.971 1.237 1.00 0.00 C ATOM 357 CD ARG A 27 11.320 -2.389 1.486 1.00 0.00 C ATOM 358 NE ARG A 27 11.695 -3.557 0.694 1.00 0.00 N ATOM 359 CZ ARG A 27 12.898 -4.119 0.738 1.00 0.00 C ATOM 360 NH1 ARG A 27 13.836 -3.624 1.533 1.00 0.00 N ATOM 361 NH2 ARG A 27 13.164 -5.181 -0.013 1.00 0.00 N ATOM 0 H ARG A 27 7.246 0.032 2.539 1.00 0.00 H new ATOM 0 HA ARG A 27 10.090 -0.125 3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.985 -0.187 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.678 -0.018 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.239 -2.384 2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.537 -2.388 0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.985 -1.559 1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.456 -2.610 2.545 1.00 0.00 H new ATOM 0 HE ARG A 27 10.995 -3.964 0.073 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.635 -2.809 2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.759 -4.058 1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.444 -5.566 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.088 -5.612 0.022 1.00 0.00 H new ATOM 375 N TYR A 28 8.604 2.159 1.424 1.00 0.00 N ATOM 376 CA TYR A 28 8.480 3.595 1.207 1.00 0.00 C ATOM 377 C TYR A 28 7.224 3.918 0.403 1.00 0.00 C ATOM 378 O TYR A 28 6.787 3.127 -0.432 1.00 0.00 O ATOM 379 CB TYR A 28 9.715 4.131 0.481 1.00 0.00 C ATOM 380 CG TYR A 28 9.596 5.582 0.074 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.564 6.592 1.028 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.516 5.944 -1.266 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.454 7.919 0.660 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.408 7.269 -1.643 1.00 0.00 C ATOM 385 CZ TYR A 28 9.377 8.252 -0.676 1.00 0.00 C ATOM 386 OH TYR A 28 9.269 9.573 -1.047 1.00 0.00 O ATOM 0 H TYR A 28 8.128 1.585 0.729 1.00 0.00 H new ATOM 0 HA TYR A 28 8.401 4.078 2.181 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.585 4.014 1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.894 3.527 -0.408 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.626 6.335 2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.539 5.176 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.428 8.691 1.414 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.348 7.533 -2.688 1.00 0.00 H new ATOM 0 HH TYR A 28 9.227 9.636 -2.024 1.00 0.00 H new ATOM 396 N GLY A 29 6.648 5.088 0.661 1.00 0.00 N ATOM 397 CA GLY A 29 5.448 5.497 -0.046 1.00 0.00 C ATOM 398 C GLY A 29 5.648 6.775 -0.836 1.00 0.00 C ATOM 399 O GLY A 29 5.281 7.857 -0.379 1.00 0.00 O ATOM 0 H GLY A 29 6.991 5.760 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.139 4.700 -0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.639 5.639 0.670 1.00 0.00 H new ATOM 403 N GLU A 30 6.232 6.650 -2.023 1.00 0.00 N ATOM 404 CA GLU A 30 6.482 7.806 -2.876 1.00 0.00 C ATOM 405 C GLU A 30 5.176 8.508 -3.237 1.00 0.00 C ATOM 406 O GLU A 30 5.173 9.677 -3.624 1.00 0.00 O ATOM 407 CB GLU A 30 7.213 7.378 -4.151 1.00 0.00 C ATOM 408 CG GLU A 30 7.950 8.515 -4.840 1.00 0.00 C ATOM 409 CD GLU A 30 8.939 8.023 -5.878 1.00 0.00 C ATOM 410 OE1 GLU A 30 10.059 7.630 -5.490 1.00 0.00 O ATOM 411 OE2 GLU A 30 8.594 8.032 -7.078 1.00 0.00 O ATOM 0 H GLU A 30 6.541 5.761 -2.416 1.00 0.00 H new ATOM 0 HA GLU A 30 7.109 8.505 -2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.925 6.591 -3.905 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.492 6.949 -4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.226 9.176 -5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.478 9.107 -4.092 1.00 0.00 H new ATOM 418 N TYR A 31 4.068 7.786 -3.108 1.00 0.00 N ATOM 419 CA TYR A 31 2.756 8.338 -3.423 1.00 0.00 C ATOM 420 C TYR A 31 1.864 8.364 -2.186 1.00 0.00 C ATOM 421 O TYR A 31 2.007 7.535 -1.286 1.00 0.00 O ATOM 422 CB TYR A 31 2.087 7.519 -4.529 1.00 0.00 C ATOM 423 CG TYR A 31 3.004 7.208 -5.690 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.850 8.178 -6.213 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.026 5.942 -6.264 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.688 7.898 -7.275 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.863 5.653 -7.325 1.00 0.00 C ATOM 428 CZ TYR A 31 4.691 6.634 -7.827 1.00 0.00 C ATOM 429 OH TYR A 31 5.527 6.351 -8.883 1.00 0.00 O ATOM 0 H TYR A 31 4.053 6.818 -2.788 1.00 0.00 H new ATOM 0 HA TYR A 31 2.895 9.362 -3.770 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.720 6.584 -4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.218 8.064 -4.899 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.853 9.168 -5.782 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.378 5.171 -5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.337 8.665 -7.671 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.868 4.664 -7.759 1.00 0.00 H new ATOM 0 HH TYR A 31 5.408 5.417 -9.153 1.00 0.00 H new ATOM 439 N ILE A 32 0.944 9.322 -2.147 1.00 0.00 N ATOM 440 CA ILE A 32 0.028 9.457 -1.022 1.00 0.00 C ATOM 441 C ILE A 32 -1.396 9.719 -1.500 1.00 0.00 C ATOM 442 O ILE A 32 -1.639 10.642 -2.278 1.00 0.00 O ATOM 443 CB ILE A 32 0.459 10.595 -0.078 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.767 10.232 0.630 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.636 10.884 0.938 1.00 0.00 C ATOM 446 CD1 ILE A 32 2.979 10.931 0.054 1.00 0.00 C ATOM 0 H ILE A 32 0.813 10.017 -2.882 1.00 0.00 H new ATOM 0 HA ILE A 32 0.057 8.514 -0.477 1.00 0.00 H new ATOM 0 HB ILE A 32 0.625 11.495 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.681 10.483 1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.916 9.154 0.570 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.316 11.691 1.598 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.546 11.181 0.417 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.831 9.988 1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.870 10.627 0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.090 10.660 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.851 12.010 0.139 1.00 0.00 H new ATOM 458 N CYS A 33 -2.332 8.904 -1.029 1.00 0.00 N ATOM 459 CA CYS A 33 -3.733 9.049 -1.407 1.00 0.00 C ATOM 460 C CYS A 33 -4.337 10.305 -0.788 1.00 0.00 C ATOM 461 O CYS A 33 -3.641 11.084 -0.136 1.00 0.00 O ATOM 462 CB CYS A 33 -4.530 7.818 -0.973 1.00 0.00 C ATOM 463 SG CYS A 33 -5.558 7.105 -2.280 1.00 0.00 S ATOM 0 H CYS A 33 -2.147 8.136 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.783 9.141 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.836 7.057 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.167 8.089 -0.131 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.339 5.826 -2.355 1.00 0.00 H new ATOM 469 N ASP A 34 -5.635 10.496 -0.997 1.00 0.00 N ATOM 470 CA ASP A 34 -6.333 11.659 -0.459 1.00 0.00 C ATOM 471 C ASP A 34 -7.299 11.248 0.648 1.00 0.00 C ATOM 472 O ASP A 34 -7.197 11.718 1.782 1.00 0.00 O ATOM 473 CB ASP A 34 -7.091 12.384 -1.572 1.00 0.00 C ATOM 474 CG ASP A 34 -7.304 13.854 -1.264 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.307 14.550 -0.978 1.00 0.00 O ATOM 476 OD2 ASP A 34 -8.467 14.307 -1.308 1.00 0.00 O ATOM 0 H ASP A 34 -6.225 9.861 -1.535 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.590 12.335 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.538 12.288 -2.507 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.058 11.903 -1.722 1.00 0.00 H new ATOM 481 N LYS A 35 -8.238 10.370 0.312 1.00 0.00 N ATOM 482 CA LYS A 35 -9.223 9.896 1.276 1.00 0.00 C ATOM 483 C LYS A 35 -8.543 9.388 2.543 1.00 0.00 C ATOM 484 O LYS A 35 -8.624 10.017 3.599 1.00 0.00 O ATOM 485 CB LYS A 35 -10.074 8.783 0.661 1.00 0.00 C ATOM 486 CG LYS A 35 -11.078 9.281 -0.364 1.00 0.00 C ATOM 487 CD LYS A 35 -10.552 9.127 -1.781 1.00 0.00 C ATOM 488 CE LYS A 35 -10.747 10.401 -2.590 1.00 0.00 C ATOM 489 NZ LYS A 35 -12.019 10.377 -3.364 1.00 0.00 N ATOM 0 H LYS A 35 -8.337 9.972 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.868 10.734 1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.416 8.053 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.607 8.263 1.457 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.011 8.727 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.306 10.329 -0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.493 8.872 -1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.065 8.300 -2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.746 11.261 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.908 10.529 -3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.115 11.262 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.010 9.572 -4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.822 10.281 -2.710 1.00 0.00 H new ATOM 503 N THR A 36 -7.870 8.247 2.432 1.00 0.00 N ATOM 504 CA THR A 36 -7.176 7.655 3.569 1.00 0.00 C ATOM 505 C THR A 36 -5.882 8.401 3.872 1.00 0.00 C ATOM 506 O THR A 36 -5.357 8.328 4.983 1.00 0.00 O ATOM 507 CB THR A 36 -6.852 6.170 3.319 1.00 0.00 C ATOM 508 OG1 THR A 36 -5.787 6.054 2.369 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.077 5.428 2.807 1.00 0.00 C ATOM 0 H THR A 36 -7.791 7.714 1.566 1.00 0.00 H new ATOM 0 HA THR A 36 -7.847 7.734 4.424 1.00 0.00 H new ATOM 0 HB THR A 36 -6.545 5.724 4.265 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.972 5.309 1.759 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.824 4.381 2.638 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.877 5.493 3.545 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.409 5.877 1.871 1.00 0.00 H new ATOM 517 N ASP A 37 -5.372 9.120 2.878 1.00 0.00 N ATOM 518 CA ASP A 37 -4.139 9.882 3.038 1.00 0.00 C ATOM 519 C ASP A 37 -2.959 8.954 3.312 1.00 0.00 C ATOM 520 O ASP A 37 -1.902 9.396 3.761 1.00 0.00 O ATOM 521 CB ASP A 37 -4.284 10.892 4.177 1.00 0.00 C ATOM 522 CG ASP A 37 -5.550 11.718 4.061 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.590 11.287 4.601 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.502 12.794 3.430 1.00 0.00 O ATOM 0 H ASP A 37 -5.794 9.191 1.952 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.948 10.418 2.109 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.285 10.363 5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.420 11.556 4.182 1.00 0.00 H new ATOM 529 N GLU A 38 -3.148 7.667 3.038 1.00 0.00 N ATOM 530 CA GLU A 38 -2.099 6.678 3.256 1.00 0.00 C ATOM 531 C GLU A 38 -0.965 6.856 2.251 1.00 0.00 C ATOM 532 O GLU A 38 -0.972 7.792 1.451 1.00 0.00 O ATOM 533 CB GLU A 38 -2.672 5.263 3.151 1.00 0.00 C ATOM 534 CG GLU A 38 -3.580 4.886 4.310 1.00 0.00 C ATOM 535 CD GLU A 38 -3.020 5.312 5.653 1.00 0.00 C ATOM 536 OE1 GLU A 38 -1.794 5.180 5.852 1.00 0.00 O ATOM 537 OE2 GLU A 38 -3.806 5.778 6.503 1.00 0.00 O ATOM 0 H GLU A 38 -4.017 7.285 2.665 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.698 6.826 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.231 5.175 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.849 4.550 3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.557 5.347 4.166 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.733 3.807 4.310 1.00 0.00 H new ATOM 544 N ASP A 39 0.007 5.952 2.298 1.00 0.00 N ATOM 545 CA ASP A 39 1.147 6.008 1.391 1.00 0.00 C ATOM 546 C ASP A 39 1.347 4.669 0.686 1.00 0.00 C ATOM 547 O ASP A 39 1.095 3.610 1.260 1.00 0.00 O ATOM 548 CB ASP A 39 2.416 6.389 2.156 1.00 0.00 C ATOM 549 CG ASP A 39 2.174 7.497 3.163 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.386 8.416 2.855 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.772 7.445 4.258 1.00 0.00 O ATOM 0 H ASP A 39 0.028 5.172 2.955 1.00 0.00 H new ATOM 0 HA ASP A 39 0.943 6.769 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.803 5.511 2.673 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.182 6.706 1.448 1.00 0.00 H new ATOM 556 N VAL A 40 1.800 4.726 -0.562 1.00 0.00 N ATOM 557 CA VAL A 40 2.033 3.518 -1.346 1.00 0.00 C ATOM 558 C VAL A 40 3.252 3.676 -2.248 1.00 0.00 C ATOM 559 O VAL A 40 3.709 4.791 -2.504 1.00 0.00 O ATOM 560 CB VAL A 40 0.809 3.166 -2.211 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.300 2.577 -1.353 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.318 4.394 -2.964 1.00 0.00 C ATOM 0 H VAL A 40 2.013 5.595 -1.052 1.00 0.00 H new ATOM 0 HA VAL A 40 2.212 2.709 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 40 1.107 2.415 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.157 2.335 -1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.060 1.671 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.599 3.303 -0.597 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.548 4.127 -3.570 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.037 5.169 -2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.113 4.766 -3.610 1.00 0.00 H new ATOM 572 N CYS A 41 3.774 2.553 -2.730 1.00 0.00 N ATOM 573 CA CYS A 41 4.940 2.565 -3.605 1.00 0.00 C ATOM 574 C CYS A 41 4.534 2.323 -5.055 1.00 0.00 C ATOM 575 O CYS A 41 5.098 2.915 -5.976 1.00 0.00 O ATOM 576 CB CYS A 41 5.947 1.502 -3.161 1.00 0.00 C ATOM 577 SG CYS A 41 5.347 -0.210 -3.337 1.00 0.00 S ATOM 0 H CYS A 41 3.407 1.623 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 41 5.405 3.548 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.861 1.617 -3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.209 1.678 -2.118 1.00 0.00 H new ATOM 0 HG CYS A 41 6.268 -1.036 -2.938 1.00 0.00 H new ATOM 582 N SER A 42 3.551 1.450 -5.251 1.00 0.00 N ATOM 583 CA SER A 42 3.072 1.126 -6.590 1.00 0.00 C ATOM 584 C SER A 42 1.578 1.413 -6.716 1.00 0.00 C ATOM 585 O SER A 42 0.858 1.469 -5.718 1.00 0.00 O ATOM 586 CB SER A 42 3.349 -0.343 -6.913 1.00 0.00 C ATOM 587 OG SER A 42 4.740 -0.615 -6.896 1.00 0.00 O ATOM 0 H SER A 42 3.071 0.954 -4.500 1.00 0.00 H new ATOM 0 HA SER A 42 3.607 1.754 -7.302 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.842 -0.980 -6.188 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.939 -0.587 -7.893 1.00 0.00 H new ATOM 0 HG SER A 42 5.079 -0.529 -5.981 1.00 0.00 H new ATOM 593 N LEU A 43 1.119 1.595 -7.949 1.00 0.00 N ATOM 594 CA LEU A 43 -0.289 1.877 -8.207 1.00 0.00 C ATOM 595 C LEU A 43 -1.172 0.736 -7.711 1.00 0.00 C ATOM 596 O LEU A 43 -2.305 0.957 -7.285 1.00 0.00 O ATOM 597 CB LEU A 43 -0.518 2.101 -9.703 1.00 0.00 C ATOM 598 CG LEU A 43 0.164 3.327 -10.310 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.306 3.547 -11.740 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.105 4.562 -9.462 1.00 0.00 C ATOM 0 H LEU A 43 1.701 1.552 -8.786 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.559 2.783 -7.664 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.175 1.216 -10.239 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.591 2.183 -9.878 1.00 0.00 H new ATOM 0 HG LEU A 43 1.239 3.149 -10.326 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.190 4.424 -12.155 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.061 2.672 -12.342 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.385 3.703 -11.749 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.388 5.425 -9.909 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.179 4.743 -9.413 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.283 4.404 -8.456 1.00 0.00 H new ATOM 612 N GLU A 44 -0.644 -0.482 -7.768 1.00 0.00 N ATOM 613 CA GLU A 44 -1.385 -1.657 -7.323 1.00 0.00 C ATOM 614 C GLU A 44 -1.666 -1.587 -5.825 1.00 0.00 C ATOM 615 O GLU A 44 -2.712 -2.038 -5.356 1.00 0.00 O ATOM 616 CB GLU A 44 -0.605 -2.933 -7.648 1.00 0.00 C ATOM 617 CG GLU A 44 -1.290 -4.203 -7.171 1.00 0.00 C ATOM 618 CD GLU A 44 -0.651 -5.457 -7.735 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.296 -5.973 -7.106 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.097 -5.921 -8.805 1.00 0.00 O ATOM 0 H GLU A 44 0.293 -0.681 -8.118 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.337 -1.677 -7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.456 -2.993 -8.726 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.383 -2.870 -7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.258 -4.242 -6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.341 -4.174 -7.458 1.00 0.00 H new ATOM 627 N CYS A 45 -0.725 -1.019 -5.078 1.00 0.00 N ATOM 628 CA CYS A 45 -0.869 -0.891 -3.633 1.00 0.00 C ATOM 629 C CYS A 45 -1.980 0.095 -3.283 1.00 0.00 C ATOM 630 O CYS A 45 -2.698 -0.086 -2.299 1.00 0.00 O ATOM 631 CB CYS A 45 0.450 -0.433 -3.007 1.00 0.00 C ATOM 632 SG CYS A 45 1.841 -1.577 -3.282 1.00 0.00 S ATOM 0 H CYS A 45 0.146 -0.640 -5.450 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.134 -1.869 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.712 0.544 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.305 -0.305 -1.934 1.00 0.00 H new ATOM 0 HG CYS A 45 2.957 -0.910 -3.288 1.00 0.00 H new ATOM 637 N LYS A 46 -2.115 1.138 -4.095 1.00 0.00 N ATOM 638 CA LYS A 46 -3.139 2.152 -3.873 1.00 0.00 C ATOM 639 C LYS A 46 -4.522 1.517 -3.774 1.00 0.00 C ATOM 640 O LYS A 46 -5.162 1.560 -2.724 1.00 0.00 O ATOM 641 CB LYS A 46 -3.119 3.182 -5.005 1.00 0.00 C ATOM 642 CG LYS A 46 -4.330 4.099 -5.015 1.00 0.00 C ATOM 643 CD LYS A 46 -3.995 5.459 -5.603 1.00 0.00 C ATOM 644 CE LYS A 46 -5.060 5.919 -6.587 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.487 6.767 -7.669 1.00 0.00 N ATOM 0 H LYS A 46 -1.528 1.303 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.921 2.653 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.216 3.787 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.062 2.659 -5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.131 3.639 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.702 4.223 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.900 6.190 -4.800 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.029 5.411 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.548 5.049 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.828 6.480 -6.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.245 7.060 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.044 7.610 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.772 6.224 -8.194 1.00 0.00 H new ATOM 659 N ALA A 47 -4.977 0.926 -4.874 1.00 0.00 N ATOM 660 CA ALA A 47 -6.282 0.278 -4.910 1.00 0.00 C ATOM 661 C ALA A 47 -6.347 -0.883 -3.923 1.00 0.00 C ATOM 662 O ALA A 47 -7.410 -1.200 -3.389 1.00 0.00 O ATOM 663 CB ALA A 47 -6.593 -0.206 -6.319 1.00 0.00 C ATOM 0 H ALA A 47 -4.461 0.883 -5.753 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.032 1.012 -4.616 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.571 -0.688 -6.331 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.599 0.643 -7.002 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.833 -0.920 -6.634 1.00 0.00 H new ATOM 669 N LYS A 48 -5.202 -1.514 -3.685 1.00 0.00 N ATOM 670 CA LYS A 48 -5.127 -2.641 -2.762 1.00 0.00 C ATOM 671 C LYS A 48 -5.544 -2.220 -1.356 1.00 0.00 C ATOM 672 O LYS A 48 -6.051 -3.030 -0.580 1.00 0.00 O ATOM 673 CB LYS A 48 -3.707 -3.211 -2.735 1.00 0.00 C ATOM 674 CG LYS A 48 -3.546 -4.479 -3.556 1.00 0.00 C ATOM 675 CD LYS A 48 -2.232 -5.178 -3.250 1.00 0.00 C ATOM 676 CE LYS A 48 -2.350 -6.076 -2.028 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.859 -7.454 -2.302 1.00 0.00 N ATOM 0 H LYS A 48 -4.313 -1.264 -4.118 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.814 -3.412 -3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.014 -2.456 -3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.427 -3.419 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.376 -5.155 -3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.591 -4.235 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.925 -5.772 -4.111 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.453 -4.434 -3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.781 -5.645 -1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.391 -6.119 -1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.957 -8.034 -1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.419 -7.875 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.858 -7.417 -2.583 1.00 0.00 H new ATOM 691 N HIS A 49 -5.327 -0.948 -1.035 1.00 0.00 N ATOM 692 CA HIS A 49 -5.683 -0.420 0.278 1.00 0.00 C ATOM 693 C HIS A 49 -7.074 0.205 0.253 1.00 0.00 C ATOM 694 O HIS A 49 -7.849 0.058 1.200 1.00 0.00 O ATOM 695 CB HIS A 49 -4.653 0.616 0.729 1.00 0.00 C ATOM 696 CG HIS A 49 -5.084 1.406 1.927 1.00 0.00 C ATOM 697 ND1 HIS A 49 -5.034 0.911 3.213 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.573 2.664 2.029 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.475 1.829 4.053 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.809 2.903 3.360 1.00 0.00 N ATOM 0 H HIS A 49 -4.907 -0.265 -1.665 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.689 -1.248 0.987 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.715 0.109 0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.453 1.301 -0.095 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.707 -0.019 3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.745 3.352 1.215 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.550 1.720 5.125 1.00 0.00 H new ATOM 708 N LEU A 50 -7.385 0.902 -0.834 1.00 0.00 N ATOM 709 CA LEU A 50 -8.683 1.551 -0.981 1.00 0.00 C ATOM 710 C LEU A 50 -9.814 0.529 -0.910 1.00 0.00 C ATOM 711 O LEU A 50 -10.733 0.659 -0.101 1.00 0.00 O ATOM 712 CB LEU A 50 -8.749 2.309 -2.308 1.00 0.00 C ATOM 713 CG LEU A 50 -7.809 3.507 -2.444 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.057 4.234 -3.757 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.981 4.456 -1.266 1.00 0.00 C ATOM 0 H LEU A 50 -6.756 1.032 -1.627 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.803 2.257 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.532 1.609 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.772 2.657 -2.454 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.782 3.141 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.379 5.084 -3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.883 3.552 -4.589 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.087 4.588 -3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.304 5.303 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.010 4.815 -1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.752 3.930 -0.339 1.00 0.00 H new ATOM 727 N LEU A 51 -9.738 -0.489 -1.761 1.00 0.00 N ATOM 728 CA LEU A 51 -10.754 -1.536 -1.793 1.00 0.00 C ATOM 729 C LEU A 51 -10.780 -2.309 -0.479 1.00 0.00 C ATOM 730 O LEU A 51 -11.735 -3.032 -0.193 1.00 0.00 O ATOM 731 CB LEU A 51 -10.491 -2.493 -2.956 1.00 0.00 C ATOM 732 CG LEU A 51 -9.852 -3.833 -2.591 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.808 -4.752 -3.803 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.453 -3.622 -2.029 1.00 0.00 C ATOM 0 H LEU A 51 -8.984 -0.612 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.725 -1.062 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.437 -2.690 -3.460 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.846 -1.990 -3.676 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.463 -4.307 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.350 -5.701 -3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.822 -4.930 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.221 -4.284 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.014 -4.587 -1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.832 -3.126 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.510 -3.002 -1.134 1.00 0.00 H new ATOM 746 N GLN A 52 -9.728 -2.151 0.317 1.00 0.00 N ATOM 747 CA GLN A 52 -9.632 -2.833 1.602 1.00 0.00 C ATOM 748 C GLN A 52 -10.224 -1.979 2.718 1.00 0.00 C ATOM 749 O GLN A 52 -10.754 -2.501 3.699 1.00 0.00 O ATOM 750 CB GLN A 52 -8.173 -3.167 1.918 1.00 0.00 C ATOM 751 CG GLN A 52 -7.751 -4.551 1.452 1.00 0.00 C ATOM 752 CD GLN A 52 -7.761 -5.572 2.573 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.787 -6.193 2.853 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.616 -5.752 3.221 1.00 0.00 N ATOM 0 H GLN A 52 -8.930 -1.556 0.095 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.204 -3.759 1.537 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.529 -2.423 1.449 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.017 -3.092 2.994 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.420 -4.882 0.658 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.750 -4.497 1.024 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.790 -5.216 2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.563 -6.427 3.984 1.00 0.00 H new ATOM 763 N VAL A 53 -10.129 -0.662 2.562 1.00 0.00 N ATOM 764 CA VAL A 53 -10.656 0.265 3.556 1.00 0.00 C ATOM 765 C VAL A 53 -12.177 0.192 3.624 1.00 0.00 C ATOM 766 O VAL A 53 -12.781 0.519 4.647 1.00 0.00 O ATOM 767 CB VAL A 53 -10.236 1.715 3.250 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.889 2.678 4.229 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.721 1.849 3.286 1.00 0.00 C ATOM 0 H VAL A 53 -9.692 -0.214 1.757 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.238 -0.031 4.518 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.576 1.970 2.246 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.581 3.697 3.997 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.973 2.600 4.148 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.582 2.428 5.245 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.442 2.880 3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.355 1.576 4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.279 1.188 2.540 1.00 0.00 H new