USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 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= -0.613 USER MOD Set 1.2: A 25 CYS SG : rot 153:sc= 0.784 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.337 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.174 USER MOD Set 1.5: A 45 CYS SG : rot 152:sc= 0.384 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 137:sc= -0.927 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 176:sc= -0.497 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!) USER MOD Single : A 52 GLN : amide:sc= -0.028 X(o=-0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.758 9.816 8.750 1.00 0.00 N ATOM 238 CA GLY A 18 9.869 10.947 8.559 1.00 0.00 C ATOM 239 C GLY A 18 9.120 10.880 7.243 1.00 0.00 C ATOM 240 O GLY A 18 8.088 11.529 7.076 1.00 0.00 O ATOM 0 HA2 GLY A 18 9.153 10.985 9.380 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.447 11.870 8.598 1.00 0.00 H new ATOM 244 N GLU A 19 9.642 10.095 6.306 1.00 0.00 N ATOM 245 CA GLU A 19 9.016 9.949 4.997 1.00 0.00 C ATOM 246 C GLU A 19 7.894 8.916 5.042 1.00 0.00 C ATOM 247 O GLU A 19 7.826 8.076 5.940 1.00 0.00 O ATOM 248 CB GLU A 19 10.057 9.542 3.952 1.00 0.00 C ATOM 249 CG GLU A 19 10.432 10.664 2.998 1.00 0.00 C ATOM 250 CD GLU A 19 11.926 10.747 2.754 1.00 0.00 C ATOM 251 OE1 GLU A 19 12.430 9.992 1.895 1.00 0.00 O ATOM 252 OE2 GLU A 19 12.592 11.565 3.421 1.00 0.00 O ATOM 0 H GLU A 19 10.496 9.551 6.429 1.00 0.00 H new ATOM 0 HA GLU A 19 8.588 10.912 4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.955 9.195 4.462 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.672 8.700 3.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.920 10.514 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.080 11.613 3.403 1.00 0.00 H new ATOM 259 N PRO A 20 6.992 8.978 4.052 1.00 0.00 N ATOM 260 CA PRO A 20 5.857 8.056 3.956 1.00 0.00 C ATOM 261 C PRO A 20 6.290 6.638 3.603 1.00 0.00 C ATOM 262 O PRO A 20 7.308 6.436 2.940 1.00 0.00 O ATOM 263 CB PRO A 20 5.010 8.653 2.828 1.00 0.00 C ATOM 264 CG PRO A 20 5.976 9.423 1.996 1.00 0.00 C ATOM 265 CD PRO A 20 7.012 9.954 2.949 1.00 0.00 C ATOM 0 HA PRO A 20 5.326 7.963 4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.520 7.873 2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.224 9.298 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.433 8.786 1.238 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.476 10.236 1.470 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.995 10.013 2.482 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.763 10.957 3.295 1.00 0.00 H new ATOM 273 N ILE A 21 5.512 5.658 4.051 1.00 0.00 N ATOM 274 CA ILE A 21 5.815 4.258 3.781 1.00 0.00 C ATOM 275 C ILE A 21 4.562 3.493 3.372 1.00 0.00 C ATOM 276 O ILE A 21 3.468 3.759 3.871 1.00 0.00 O ATOM 277 CB ILE A 21 6.445 3.572 5.007 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.750 4.270 5.396 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.691 2.098 4.721 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.143 4.056 6.841 1.00 0.00 C ATOM 0 H ILE A 21 4.667 5.808 4.603 1.00 0.00 H new ATOM 0 HA ILE A 21 6.531 4.243 2.959 1.00 0.00 H new ATOM 0 HB ILE A 21 5.751 3.649 5.844 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.552 3.908 4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.650 5.339 5.210 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.137 1.627 5.597 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.745 1.610 4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.368 2.000 3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.077 4.579 7.045 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.360 4.444 7.492 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.276 2.990 7.028 1.00 0.00 H new ATOM 292 N CYS A 22 4.728 2.540 2.461 1.00 0.00 N ATOM 293 CA CYS A 22 3.611 1.733 1.985 1.00 0.00 C ATOM 294 C CYS A 22 2.805 1.175 3.154 1.00 0.00 C ATOM 295 O CYS A 22 3.367 0.767 4.171 1.00 0.00 O ATOM 296 CB CYS A 22 4.119 0.587 1.108 1.00 0.00 C ATOM 297 SG CYS A 22 2.980 0.114 -0.233 1.00 0.00 S ATOM 0 H CYS A 22 5.626 2.308 2.037 1.00 0.00 H new ATOM 0 HA CYS A 22 2.960 2.374 1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.076 0.874 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.303 -0.284 1.737 1.00 0.00 H new ATOM 0 HG CYS A 22 3.273 -1.082 -0.650 1.00 0.00 H new ATOM 302 N VAL A 23 1.485 1.159 3.002 1.00 0.00 N ATOM 303 CA VAL A 23 0.601 0.650 4.045 1.00 0.00 C ATOM 304 C VAL A 23 0.287 -0.826 3.826 1.00 0.00 C ATOM 305 O VAL A 23 -0.438 -1.440 4.609 1.00 0.00 O ATOM 306 CB VAL A 23 -0.718 1.442 4.098 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.490 2.819 4.702 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.329 1.554 2.709 1.00 0.00 C ATOM 0 H VAL A 23 1.004 1.493 2.167 1.00 0.00 H new ATOM 0 HA VAL A 23 1.126 0.770 4.993 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.419 0.904 4.736 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.433 3.364 4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.101 2.712 5.715 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.228 3.369 4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.261 2.117 2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.634 2.069 2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.531 0.556 2.319 1.00 0.00 H new ATOM 318 N VAL A 24 0.838 -1.391 2.756 1.00 0.00 N ATOM 319 CA VAL A 24 0.618 -2.796 2.435 1.00 0.00 C ATOM 320 C VAL A 24 1.939 -3.552 2.345 1.00 0.00 C ATOM 321 O VAL A 24 2.007 -4.742 2.654 1.00 0.00 O ATOM 322 CB VAL A 24 -0.143 -2.954 1.105 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.581 -2.483 1.253 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.564 -2.195 -0.007 1.00 0.00 C ATOM 0 H VAL A 24 1.440 -0.897 2.097 1.00 0.00 H new ATOM 0 HA VAL A 24 0.017 -3.216 3.242 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.158 -4.011 0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.103 -2.602 0.303 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.081 -3.076 2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.592 -1.432 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.012 -2.318 -0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.613 -1.137 0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.574 -2.586 -0.129 1.00 0.00 H new ATOM 334 N CYS A 25 2.987 -2.854 1.921 1.00 0.00 N ATOM 335 CA CYS A 25 4.307 -3.458 1.790 1.00 0.00 C ATOM 336 C CYS A 25 5.123 -3.264 3.065 1.00 0.00 C ATOM 337 O CYS A 25 5.242 -4.175 3.883 1.00 0.00 O ATOM 338 CB CYS A 25 5.052 -2.854 0.598 1.00 0.00 C ATOM 339 SG CYS A 25 4.279 -3.201 -1.015 1.00 0.00 S ATOM 0 H CYS A 25 2.947 -1.868 1.662 1.00 0.00 H new ATOM 0 HA CYS A 25 4.175 -4.527 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.117 -1.774 0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.073 -3.236 0.590 1.00 0.00 H new ATOM 0 HG CYS A 25 4.575 -2.251 -1.851 1.00 0.00 H new ATOM 344 N GLY A 26 5.683 -2.069 3.226 1.00 0.00 N ATOM 345 CA GLY A 26 6.480 -1.776 4.403 1.00 0.00 C ATOM 346 C GLY A 26 7.884 -1.325 4.055 1.00 0.00 C ATOM 347 O GLY A 26 8.862 -1.854 4.582 1.00 0.00 O ATOM 0 H GLY A 26 5.599 -1.299 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.987 -1.000 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.533 -2.664 5.033 1.00 0.00 H new ATOM 351 N ARG A 27 7.984 -0.344 3.163 1.00 0.00 N ATOM 352 CA ARG A 27 9.279 0.177 2.743 1.00 0.00 C ATOM 353 C ARG A 27 9.229 1.693 2.582 1.00 0.00 C ATOM 354 O ARG A 27 9.789 2.433 3.393 1.00 0.00 O ATOM 355 CB ARG A 27 9.711 -0.472 1.427 1.00 0.00 C ATOM 356 CG ARG A 27 9.851 -1.984 1.510 1.00 0.00 C ATOM 357 CD ARG A 27 11.024 -2.387 2.389 1.00 0.00 C ATOM 358 NE ARG A 27 10.742 -3.598 3.156 1.00 0.00 N ATOM 359 CZ ARG A 27 10.702 -4.813 2.622 1.00 0.00 C ATOM 360 NH1 ARG A 27 10.925 -4.979 1.325 1.00 0.00 N ATOM 361 NH2 ARG A 27 10.439 -5.867 3.385 1.00 0.00 N ATOM 0 H ARG A 27 7.184 0.105 2.718 1.00 0.00 H new ATOM 0 HA ARG A 27 10.008 -0.065 3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.983 -0.225 0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.664 -0.044 1.116 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.932 -2.414 1.908 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.987 -2.393 0.509 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.904 -2.549 1.767 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.262 -1.572 3.073 1.00 0.00 H new ATOM 0 HE ARG A 27 10.566 -3.505 4.156 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.128 -4.172 0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.894 -5.914 0.918 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.267 -5.744 4.383 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.409 -6.800 2.973 1.00 0.00 H new ATOM 375 N TYR A 28 8.556 2.150 1.532 1.00 0.00 N ATOM 376 CA TYR A 28 8.436 3.578 1.263 1.00 0.00 C ATOM 377 C TYR A 28 7.174 3.876 0.459 1.00 0.00 C ATOM 378 O TYR A 28 6.719 3.052 -0.333 1.00 0.00 O ATOM 379 CB TYR A 28 9.666 4.082 0.507 1.00 0.00 C ATOM 380 CG TYR A 28 9.566 5.530 0.084 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.530 6.549 1.028 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.507 5.879 -1.259 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.438 7.873 0.646 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.416 7.201 -1.650 1.00 0.00 C ATOM 385 CZ TYR A 28 9.382 8.194 -0.694 1.00 0.00 C ATOM 386 OH TYR A 28 9.290 9.512 -1.079 1.00 0.00 O ATOM 0 H TYR A 28 8.085 1.552 0.853 1.00 0.00 H new ATOM 0 HA TYR A 28 8.368 4.097 2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.546 3.956 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.817 3.463 -0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.575 6.301 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.533 5.104 -2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.410 8.653 1.393 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.372 7.455 -2.699 1.00 0.00 H new ATOM 0 HH TYR A 28 9.261 9.566 -2.057 1.00 0.00 H new ATOM 396 N GLY A 29 6.613 5.063 0.669 1.00 0.00 N ATOM 397 CA GLY A 29 5.409 5.451 -0.042 1.00 0.00 C ATOM 398 C GLY A 29 5.593 6.726 -0.841 1.00 0.00 C ATOM 399 O GLY A 29 5.169 7.799 -0.414 1.00 0.00 O ATOM 0 H GLY A 29 6.971 5.763 1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.111 4.645 -0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.597 5.587 0.672 1.00 0.00 H new ATOM 403 N GLU A 30 6.230 6.609 -2.002 1.00 0.00 N ATOM 404 CA GLU A 30 6.472 7.763 -2.860 1.00 0.00 C ATOM 405 C GLU A 30 5.160 8.449 -3.231 1.00 0.00 C ATOM 406 O GLU A 30 5.140 9.634 -3.566 1.00 0.00 O ATOM 407 CB GLU A 30 7.214 7.337 -4.128 1.00 0.00 C ATOM 408 CG GLU A 30 7.911 8.485 -4.840 1.00 0.00 C ATOM 409 CD GLU A 30 8.619 8.042 -6.105 1.00 0.00 C ATOM 410 OE1 GLU A 30 8.302 6.944 -6.609 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.490 8.793 -6.592 1.00 0.00 O ATOM 0 H GLU A 30 6.588 5.727 -2.370 1.00 0.00 H new ATOM 0 HA GLU A 30 7.089 8.472 -2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.953 6.579 -3.869 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.506 6.871 -4.814 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.178 9.253 -5.088 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.634 8.941 -4.164 1.00 0.00 H new ATOM 418 N TYR A 31 4.068 7.696 -3.170 1.00 0.00 N ATOM 419 CA TYR A 31 2.752 8.229 -3.502 1.00 0.00 C ATOM 420 C TYR A 31 1.860 8.288 -2.266 1.00 0.00 C ATOM 421 O TYR A 31 1.962 7.447 -1.373 1.00 0.00 O ATOM 422 CB TYR A 31 2.090 7.373 -4.583 1.00 0.00 C ATOM 423 CG TYR A 31 2.992 7.080 -5.761 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.668 8.103 -6.415 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.168 5.780 -6.219 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.492 7.839 -7.492 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.992 5.508 -7.294 1.00 0.00 C ATOM 428 CZ TYR A 31 4.651 6.541 -7.927 1.00 0.00 C ATOM 429 OH TYR A 31 5.473 6.274 -8.999 1.00 0.00 O ATOM 0 H TYR A 31 4.068 6.714 -2.894 1.00 0.00 H new ATOM 0 HA TYR A 31 2.884 9.243 -3.881 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.766 6.431 -4.141 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.194 7.882 -4.940 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.547 9.121 -6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.652 4.969 -5.727 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.009 8.646 -7.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.119 4.492 -7.637 1.00 0.00 H new ATOM 0 HH TYR A 31 5.476 5.310 -9.177 1.00 0.00 H new ATOM 439 N ILE A 32 0.984 9.286 -2.224 1.00 0.00 N ATOM 440 CA ILE A 32 0.072 9.454 -1.099 1.00 0.00 C ATOM 441 C ILE A 32 -1.356 9.689 -1.580 1.00 0.00 C ATOM 442 O ILE A 32 -1.605 10.556 -2.418 1.00 0.00 O ATOM 443 CB ILE A 32 0.499 10.630 -0.199 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.835 10.322 0.480 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.575 10.919 0.839 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.030 10.891 -0.251 1.00 0.00 C ATOM 0 H ILE A 32 0.886 9.990 -2.955 1.00 0.00 H new ATOM 0 HA ILE A 32 0.111 8.531 -0.520 1.00 0.00 H new ATOM 0 HB ILE A 32 0.625 11.517 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.817 10.719 1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.951 9.241 0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.259 11.752 1.467 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.507 11.177 0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.729 10.036 1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.942 10.634 0.287 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.073 10.475 -1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.938 11.975 -0.311 1.00 0.00 H new ATOM 458 N CYS A 33 -2.290 8.912 -1.042 1.00 0.00 N ATOM 459 CA CYS A 33 -3.694 9.036 -1.415 1.00 0.00 C ATOM 460 C CYS A 33 -4.286 10.338 -0.884 1.00 0.00 C ATOM 461 O CYS A 33 -3.581 11.155 -0.292 1.00 0.00 O ATOM 462 CB CYS A 33 -4.492 7.845 -0.882 1.00 0.00 C ATOM 463 SG CYS A 33 -5.475 6.993 -2.137 1.00 0.00 S ATOM 0 H CYS A 33 -2.100 8.190 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.755 9.048 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.802 7.132 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.156 8.192 -0.090 1.00 0.00 H new ATOM 0 HG CYS A 33 -5.358 5.708 -1.981 1.00 0.00 H new ATOM 469 N ASP A 34 -5.583 10.524 -1.101 1.00 0.00 N ATOM 470 CA ASP A 34 -6.269 11.727 -0.645 1.00 0.00 C ATOM 471 C ASP A 34 -7.229 11.406 0.496 1.00 0.00 C ATOM 472 O ASP A 34 -7.081 11.914 1.608 1.00 0.00 O ATOM 473 CB ASP A 34 -7.032 12.375 -1.802 1.00 0.00 C ATOM 474 CG ASP A 34 -6.121 13.146 -2.736 1.00 0.00 C ATOM 475 OD1 ASP A 34 -4.886 13.031 -2.589 1.00 0.00 O ATOM 476 OD2 ASP A 34 -6.642 13.866 -3.614 1.00 0.00 O ATOM 0 H ASP A 34 -6.180 9.857 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.518 12.426 -0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.556 11.603 -2.365 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.791 13.048 -1.402 1.00 0.00 H new ATOM 481 N LYS A 35 -8.213 10.559 0.214 1.00 0.00 N ATOM 482 CA LYS A 35 -9.198 10.169 1.216 1.00 0.00 C ATOM 483 C LYS A 35 -8.515 9.681 2.489 1.00 0.00 C ATOM 484 O LYS A 35 -8.551 10.351 3.522 1.00 0.00 O ATOM 485 CB LYS A 35 -10.112 9.073 0.663 1.00 0.00 C ATOM 486 CG LYS A 35 -11.232 9.601 -0.216 1.00 0.00 C ATOM 487 CD LYS A 35 -11.467 8.704 -1.420 1.00 0.00 C ATOM 488 CE LYS A 35 -10.571 9.092 -2.587 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.064 8.531 -3.875 1.00 0.00 N ATOM 0 H LYS A 35 -8.350 10.129 -0.701 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.798 11.046 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.512 8.367 0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.545 8.519 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.149 9.675 0.368 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.987 10.608 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.279 7.666 -1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.512 8.768 -1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.520 10.178 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.557 8.737 -2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.427 8.818 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.089 7.493 -3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.021 8.890 -4.066 1.00 0.00 H new ATOM 503 N THR A 36 -7.891 8.510 2.409 1.00 0.00 N ATOM 504 CA THR A 36 -7.199 7.933 3.555 1.00 0.00 C ATOM 505 C THR A 36 -5.875 8.642 3.812 1.00 0.00 C ATOM 506 O THR A 36 -5.330 8.581 4.915 1.00 0.00 O ATOM 507 CB THR A 36 -6.931 6.429 3.351 1.00 0.00 C ATOM 508 OG1 THR A 36 -5.918 6.243 2.357 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.202 5.706 2.929 1.00 0.00 C ATOM 0 H THR A 36 -7.851 7.942 1.562 1.00 0.00 H new ATOM 0 HA THR A 36 -7.852 8.065 4.417 1.00 0.00 H new ATOM 0 HB THR A 36 -6.591 6.010 4.298 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.707 5.289 2.280 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.989 4.646 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.962 5.826 3.701 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.567 6.128 1.992 1.00 0.00 H new ATOM 517 N ASP A 37 -5.361 9.316 2.789 1.00 0.00 N ATOM 518 CA ASP A 37 -4.101 10.040 2.905 1.00 0.00 C ATOM 519 C ASP A 37 -2.947 9.081 3.183 1.00 0.00 C ATOM 520 O ASP A 37 -1.869 9.498 3.603 1.00 0.00 O ATOM 521 CB ASP A 37 -4.189 11.086 4.017 1.00 0.00 C ATOM 522 CG ASP A 37 -5.430 11.950 3.901 1.00 0.00 C ATOM 523 OD1 ASP A 37 -5.362 13.000 3.228 1.00 0.00 O ATOM 524 OD2 ASP A 37 -6.469 11.576 4.483 1.00 0.00 O ATOM 0 H ASP A 37 -5.798 9.376 1.869 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.912 10.544 1.957 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.188 10.584 4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.303 11.721 3.986 1.00 0.00 H new ATOM 529 N GLU A 38 -3.184 7.794 2.947 1.00 0.00 N ATOM 530 CA GLU A 38 -2.165 6.776 3.174 1.00 0.00 C ATOM 531 C GLU A 38 -1.009 6.935 2.191 1.00 0.00 C ATOM 532 O GLU A 38 -0.976 7.879 1.401 1.00 0.00 O ATOM 533 CB GLU A 38 -2.771 5.378 3.043 1.00 0.00 C ATOM 534 CG GLU A 38 -3.678 4.997 4.202 1.00 0.00 C ATOM 535 CD GLU A 38 -3.067 5.321 5.552 1.00 0.00 C ATOM 536 OE1 GLU A 38 -3.155 6.491 5.978 1.00 0.00 O ATOM 537 OE2 GLU A 38 -2.501 4.403 6.181 1.00 0.00 O ATOM 0 H GLU A 38 -4.072 7.432 2.599 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.780 6.904 4.186 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.339 5.323 2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.966 4.648 2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.628 5.521 4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.896 3.930 4.153 1.00 0.00 H new ATOM 544 N ASP A 39 -0.061 6.005 2.246 1.00 0.00 N ATOM 545 CA ASP A 39 1.097 6.041 1.361 1.00 0.00 C ATOM 546 C ASP A 39 1.305 4.690 0.684 1.00 0.00 C ATOM 547 O ASP A 39 1.059 3.641 1.279 1.00 0.00 O ATOM 548 CB ASP A 39 2.352 6.432 2.143 1.00 0.00 C ATOM 549 CG ASP A 39 2.110 7.601 3.078 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.355 8.519 2.696 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.677 7.598 4.191 1.00 0.00 O ATOM 0 H ASP A 39 -0.072 5.217 2.894 1.00 0.00 H new ATOM 0 HA ASP A 39 0.911 6.789 0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.699 5.575 2.720 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.147 6.689 1.443 1.00 0.00 H new ATOM 556 N VAL A 40 1.759 4.723 -0.566 1.00 0.00 N ATOM 557 CA VAL A 40 2.000 3.501 -1.324 1.00 0.00 C ATOM 558 C VAL A 40 3.221 3.646 -2.225 1.00 0.00 C ATOM 559 O VAL A 40 3.681 4.756 -2.492 1.00 0.00 O ATOM 560 CB VAL A 40 0.780 3.127 -2.187 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.323 2.532 -1.325 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.275 4.342 -2.951 1.00 0.00 C ATOM 0 H VAL A 40 1.967 5.583 -1.074 1.00 0.00 H new ATOM 0 HA VAL A 40 2.180 2.708 -0.598 1.00 0.00 H new ATOM 0 HB VAL A 40 1.087 2.373 -2.912 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.176 2.274 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.047 1.635 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.631 3.260 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.587 4.059 -3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.016 5.120 -2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.066 4.718 -3.600 1.00 0.00 H new ATOM 572 N CYS A 41 3.742 2.516 -2.691 1.00 0.00 N ATOM 573 CA CYS A 41 4.911 2.515 -3.562 1.00 0.00 C ATOM 574 C CYS A 41 4.509 2.252 -5.011 1.00 0.00 C ATOM 575 O CYS A 41 5.073 2.833 -5.938 1.00 0.00 O ATOM 576 CB CYS A 41 5.916 1.458 -3.101 1.00 0.00 C ATOM 577 SG CYS A 41 5.323 -0.256 -3.269 1.00 0.00 S ATOM 0 H CYS A 41 3.373 1.589 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 41 5.377 3.499 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.835 1.571 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.168 1.643 -2.057 1.00 0.00 H new ATOM 0 HG CYS A 41 6.243 -1.076 -2.855 1.00 0.00 H new ATOM 582 N SER A 42 3.530 1.372 -5.197 1.00 0.00 N ATOM 583 CA SER A 42 3.055 1.030 -6.533 1.00 0.00 C ATOM 584 C SER A 42 1.560 1.305 -6.664 1.00 0.00 C ATOM 585 O SER A 42 0.808 1.192 -5.695 1.00 0.00 O ATOM 586 CB SER A 42 3.342 -0.442 -6.837 1.00 0.00 C ATOM 587 OG SER A 42 4.728 -0.721 -6.743 1.00 0.00 O ATOM 0 H SER A 42 3.051 0.884 -4.441 1.00 0.00 H new ATOM 0 HA SER A 42 3.586 1.653 -7.252 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.792 -1.074 -6.140 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.986 -0.686 -7.838 1.00 0.00 H new ATOM 0 HG SER A 42 5.019 -0.623 -5.812 1.00 0.00 H new ATOM 593 N LEU A 43 1.136 1.668 -7.870 1.00 0.00 N ATOM 594 CA LEU A 43 -0.269 1.961 -8.130 1.00 0.00 C ATOM 595 C LEU A 43 -1.161 0.818 -7.656 1.00 0.00 C ATOM 596 O LEU A 43 -2.291 1.040 -7.221 1.00 0.00 O ATOM 597 CB LEU A 43 -0.491 2.209 -9.624 1.00 0.00 C ATOM 598 CG LEU A 43 0.196 3.444 -10.208 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.271 3.690 -11.634 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.072 4.664 -9.339 1.00 0.00 C ATOM 0 H LEU A 43 1.745 1.766 -8.682 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.535 2.860 -7.574 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.146 1.332 -10.173 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.563 2.296 -9.802 1.00 0.00 H new ATOM 0 HG LEU A 43 1.271 3.264 -10.226 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.228 4.573 -12.033 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.027 2.825 -12.251 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.349 3.849 -11.641 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.424 5.534 -9.770 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.145 4.847 -9.289 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.313 4.487 -8.335 1.00 0.00 H new ATOM 612 N GLU A 44 -0.644 -0.403 -7.740 1.00 0.00 N ATOM 613 CA GLU A 44 -1.393 -1.581 -7.317 1.00 0.00 C ATOM 614 C GLU A 44 -1.674 -1.537 -5.818 1.00 0.00 C ATOM 615 O GLU A 44 -2.728 -1.979 -5.359 1.00 0.00 O ATOM 616 CB GLU A 44 -0.623 -2.856 -7.667 1.00 0.00 C ATOM 617 CG GLU A 44 -1.283 -4.125 -7.155 1.00 0.00 C ATOM 618 CD GLU A 44 -0.544 -5.379 -7.580 1.00 0.00 C ATOM 619 OE1 GLU A 44 -0.804 -5.870 -8.699 1.00 0.00 O ATOM 620 OE2 GLU A 44 0.293 -5.870 -6.794 1.00 0.00 O ATOM 0 H GLU A 44 0.290 -0.603 -8.097 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.345 -1.585 -7.847 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.519 -2.922 -8.750 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.383 -2.788 -7.254 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.335 -4.090 -6.067 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.308 -4.170 -7.522 1.00 0.00 H new ATOM 627 N CYS A 45 -0.723 -1.003 -5.059 1.00 0.00 N ATOM 628 CA CYS A 45 -0.865 -0.902 -3.612 1.00 0.00 C ATOM 629 C CYS A 45 -1.970 0.083 -3.241 1.00 0.00 C ATOM 630 O CYS A 45 -2.695 -0.118 -2.267 1.00 0.00 O ATOM 631 CB CYS A 45 0.457 -0.465 -2.978 1.00 0.00 C ATOM 632 SG CYS A 45 1.824 -1.645 -3.219 1.00 0.00 S ATOM 0 H CYS A 45 0.155 -0.633 -5.423 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.136 -1.886 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.746 0.500 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.303 -0.317 -1.909 1.00 0.00 H new ATOM 0 HG CYS A 45 2.956 -1.005 -3.213 1.00 0.00 H new ATOM 637 N LYS A 46 -2.092 1.148 -4.025 1.00 0.00 N ATOM 638 CA LYS A 46 -3.109 2.165 -3.782 1.00 0.00 C ATOM 639 C LYS A 46 -4.498 1.539 -3.708 1.00 0.00 C ATOM 640 O LYS A 46 -5.140 1.553 -2.659 1.00 0.00 O ATOM 641 CB LYS A 46 -3.073 3.225 -4.885 1.00 0.00 C ATOM 642 CG LYS A 46 -4.284 4.143 -4.886 1.00 0.00 C ATOM 643 CD LYS A 46 -3.949 5.506 -5.468 1.00 0.00 C ATOM 644 CE LYS A 46 -5.003 5.958 -6.468 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.470 6.981 -7.410 1.00 0.00 N ATOM 0 H LYS A 46 -1.499 1.330 -4.835 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.892 2.639 -2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.171 3.827 -4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.003 2.728 -5.853 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.087 3.687 -5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.653 4.262 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.871 6.237 -4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.976 5.465 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.362 5.097 -7.032 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.859 6.368 -5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.218 7.263 -8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.151 7.813 -6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.669 6.582 -7.939 1.00 0.00 H new ATOM 659 N ALA A 47 -4.954 0.989 -4.829 1.00 0.00 N ATOM 660 CA ALA A 47 -6.265 0.355 -4.890 1.00 0.00 C ATOM 661 C ALA A 47 -6.343 -0.838 -3.943 1.00 0.00 C ATOM 662 O ALA A 47 -7.411 -1.166 -3.426 1.00 0.00 O ATOM 663 CB ALA A 47 -6.575 -0.080 -6.315 1.00 0.00 C ATOM 0 H ALA A 47 -4.435 0.970 -5.707 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.009 1.086 -4.574 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.557 -0.552 -6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.570 0.791 -6.970 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.820 -0.791 -6.651 1.00 0.00 H new ATOM 669 N LYS A 48 -5.204 -1.484 -3.718 1.00 0.00 N ATOM 670 CA LYS A 48 -5.141 -2.641 -2.832 1.00 0.00 C ATOM 671 C LYS A 48 -5.565 -2.265 -1.416 1.00 0.00 C ATOM 672 O LYS A 48 -6.092 -3.095 -0.674 1.00 0.00 O ATOM 673 CB LYS A 48 -3.725 -3.220 -2.815 1.00 0.00 C ATOM 674 CG LYS A 48 -3.551 -4.428 -3.720 1.00 0.00 C ATOM 675 CD LYS A 48 -2.257 -5.166 -3.422 1.00 0.00 C ATOM 676 CE LYS A 48 -2.362 -5.980 -2.141 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.981 -7.403 -2.355 1.00 0.00 N ATOM 0 H LYS A 48 -4.311 -1.226 -4.137 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.830 -3.395 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.021 -2.445 -3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.469 -3.502 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.395 -5.105 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.556 -4.107 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.013 -5.826 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.440 -4.450 -3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.717 -5.542 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.383 -5.930 -1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.066 -7.924 -1.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.612 -7.829 -3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.998 -7.452 -2.692 1.00 0.00 H new ATOM 691 N HIS A 49 -5.333 -1.009 -1.048 1.00 0.00 N ATOM 692 CA HIS A 49 -5.693 -0.523 0.280 1.00 0.00 C ATOM 693 C HIS A 49 -7.076 0.122 0.265 1.00 0.00 C ATOM 694 O HIS A 49 -7.855 -0.033 1.207 1.00 0.00 O ATOM 695 CB HIS A 49 -4.654 0.483 0.777 1.00 0.00 C ATOM 696 CG HIS A 49 -5.051 1.178 2.043 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.762 0.681 3.296 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.718 2.338 2.244 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.235 1.506 4.214 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.819 2.520 3.601 1.00 0.00 N ATOM 0 H HIS A 49 -4.898 -0.310 -1.650 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.716 -1.376 0.959 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.708 -0.034 0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.482 1.229 0.001 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.100 2.998 1.479 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.157 1.374 5.283 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -6.271 3.310 4.061 1.00 0.00 H new ATOM 708 N LEU A 50 -7.375 0.845 -0.808 1.00 0.00 N ATOM 709 CA LEU A 50 -8.664 1.514 -0.945 1.00 0.00 C ATOM 710 C LEU A 50 -9.807 0.504 -0.918 1.00 0.00 C ATOM 711 O LEU A 50 -10.732 0.618 -0.112 1.00 0.00 O ATOM 712 CB LEU A 50 -8.709 2.317 -2.246 1.00 0.00 C ATOM 713 CG LEU A 50 -7.764 3.517 -2.327 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.994 4.292 -3.615 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.947 4.422 -1.117 1.00 0.00 C ATOM 0 H LEU A 50 -6.742 0.983 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.784 2.194 -0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.481 1.644 -3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.729 2.672 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.738 3.148 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.313 5.142 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.811 3.640 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.023 4.650 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.267 5.271 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.975 4.783 -1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.730 3.862 -0.207 1.00 0.00 H new ATOM 727 N LEU A 51 -9.738 -0.484 -1.803 1.00 0.00 N ATOM 728 CA LEU A 51 -10.766 -1.516 -1.879 1.00 0.00 C ATOM 729 C LEU A 51 -10.814 -2.333 -0.592 1.00 0.00 C ATOM 730 O LEU A 51 -11.781 -3.052 -0.339 1.00 0.00 O ATOM 731 CB LEU A 51 -10.503 -2.438 -3.072 1.00 0.00 C ATOM 732 CG LEU A 51 -9.880 -3.796 -2.746 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.836 -4.674 -3.987 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.484 -3.617 -2.167 1.00 0.00 C ATOM 0 H LEU A 51 -8.981 -0.592 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.730 -1.025 -2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.447 -2.609 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.847 -1.918 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.501 -4.290 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.390 -5.636 -3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.849 -4.830 -4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.238 -4.186 -4.757 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.056 -4.594 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.853 -3.103 -2.892 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.542 -3.026 -1.253 1.00 0.00 H new ATOM 746 N GLN A 52 -9.767 -2.215 0.217 1.00 0.00 N ATOM 747 CA GLN A 52 -9.692 -2.942 1.479 1.00 0.00 C ATOM 748 C GLN A 52 -10.292 -2.121 2.616 1.00 0.00 C ATOM 749 O GLN A 52 -10.792 -2.673 3.597 1.00 0.00 O ATOM 750 CB GLN A 52 -8.239 -3.297 1.802 1.00 0.00 C ATOM 751 CG GLN A 52 -7.820 -4.666 1.292 1.00 0.00 C ATOM 752 CD GLN A 52 -7.852 -5.727 2.374 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.643 -6.668 2.313 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.989 -5.581 3.372 1.00 0.00 N ATOM 0 H GLN A 52 -8.959 -1.624 0.022 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.269 -3.861 1.375 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.584 -2.541 1.369 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.096 -3.261 2.882 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.480 -4.964 0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.813 -4.603 0.880 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.351 -4.785 3.382 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.964 -6.265 4.129 1.00 0.00 H new ATOM 763 N VAL A 53 -10.237 -0.800 2.479 1.00 0.00 N ATOM 764 CA VAL A 53 -10.776 0.097 3.495 1.00 0.00 C ATOM 765 C VAL A 53 -12.300 0.075 3.494 1.00 0.00 C ATOM 766 O VAL A 53 -12.937 0.356 4.509 1.00 0.00 O ATOM 767 CB VAL A 53 -10.293 1.543 3.279 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.955 2.481 4.277 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.778 1.620 3.386 1.00 0.00 C ATOM 0 H VAL A 53 -9.825 -0.327 1.675 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.412 -0.259 4.459 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.579 1.858 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.602 3.499 4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -12.037 2.446 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.702 2.171 5.291 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.454 2.649 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.466 1.287 4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.327 0.979 2.628 1.00 0.00 H new