USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.362 X(o=-0.36,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 227 N THR A 18 -10.998 5.107 -2.220 1.00 0.00 N ATOM 228 CA THR A 18 -11.444 5.185 -0.834 1.00 0.00 C ATOM 229 C THR A 18 -12.048 3.860 -0.381 1.00 0.00 C ATOM 230 O THR A 18 -12.108 2.899 -1.148 1.00 0.00 O ATOM 231 CB THR A 18 -12.470 6.308 -0.669 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.567 6.119 -1.545 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.898 7.684 -0.940 1.00 0.00 C ATOM 0 HA THR A 18 -10.576 5.400 -0.211 1.00 0.00 H new ATOM 0 HB THR A 18 -12.785 6.261 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.212 6.847 -1.423 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.677 8.435 -0.806 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.080 7.881 -0.247 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.525 7.728 -1.963 1.00 0.00 H new ATOM 241 N GLU A 19 -12.495 3.816 0.870 1.00 0.00 N ATOM 242 CA GLU A 19 -13.095 2.608 1.425 1.00 0.00 C ATOM 243 C GLU A 19 -14.350 2.219 0.649 1.00 0.00 C ATOM 244 O GLU A 19 -14.557 1.047 0.334 1.00 0.00 O ATOM 245 CB GLU A 19 -13.434 2.817 2.903 1.00 0.00 C ATOM 246 CG GLU A 19 -12.843 1.758 3.818 1.00 0.00 C ATOM 247 CD GLU A 19 -11.396 2.038 4.175 1.00 0.00 C ATOM 248 OE1 GLU A 19 -10.536 1.960 3.273 1.00 0.00 O ATOM 249 OE2 GLU A 19 -11.124 2.336 5.358 1.00 0.00 O ATOM 0 H GLU A 19 -12.453 4.602 1.518 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.372 1.797 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -13.073 3.797 3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.518 2.824 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.434 1.701 4.732 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.912 0.784 3.333 1.00 0.00 H new ATOM 256 N GLU A 20 -15.182 3.209 0.345 1.00 0.00 N ATOM 257 CA GLU A 20 -16.417 2.970 -0.394 1.00 0.00 C ATOM 258 C GLU A 20 -16.118 2.497 -1.813 1.00 0.00 C ATOM 259 O GLU A 20 -16.735 1.552 -2.306 1.00 0.00 O ATOM 260 CB GLU A 20 -17.265 4.242 -0.437 1.00 0.00 C ATOM 261 CG GLU A 20 -17.890 4.602 0.901 1.00 0.00 C ATOM 262 CD GLU A 20 -19.335 4.156 1.007 1.00 0.00 C ATOM 263 OE1 GLU A 20 -19.656 3.058 0.508 1.00 0.00 O ATOM 264 OE2 GLU A 20 -20.147 4.906 1.589 1.00 0.00 O ATOM 0 H GLU A 20 -15.024 4.184 0.599 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.974 2.188 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.643 5.072 -0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.056 4.116 -1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.312 4.143 1.703 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -17.835 5.681 1.045 1.00 0.00 H new ATOM 271 N GLU A 21 -15.168 3.159 -2.464 1.00 0.00 N ATOM 272 CA GLU A 21 -14.787 2.807 -3.827 1.00 0.00 C ATOM 273 C GLU A 21 -14.143 1.425 -3.873 1.00 0.00 C ATOM 274 O GLU A 21 -14.256 0.709 -4.868 1.00 0.00 O ATOM 275 CB GLU A 21 -13.826 3.854 -4.396 1.00 0.00 C ATOM 276 CG GLU A 21 -14.442 4.713 -5.488 1.00 0.00 C ATOM 277 CD GLU A 21 -13.487 4.968 -6.638 1.00 0.00 C ATOM 278 OE1 GLU A 21 -12.461 5.644 -6.419 1.00 0.00 O ATOM 279 OE2 GLU A 21 -13.766 4.489 -7.758 1.00 0.00 O ATOM 0 H GLU A 21 -14.647 3.943 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.690 2.785 -4.437 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.484 4.499 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.946 3.349 -4.795 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.339 4.224 -5.867 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -14.755 5.666 -5.062 1.00 0.00 H new ATOM 286 N TRP A 22 -13.466 1.056 -2.790 1.00 0.00 N ATOM 287 CA TRP A 22 -12.802 -0.240 -2.707 1.00 0.00 C ATOM 288 C TRP A 22 -13.805 -1.378 -2.867 1.00 0.00 C ATOM 289 O TRP A 22 -13.466 -2.451 -3.366 1.00 0.00 O ATOM 290 CB TRP A 22 -12.068 -0.378 -1.372 1.00 0.00 C ATOM 291 CG TRP A 22 -11.144 -1.556 -1.323 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.294 -2.684 -0.570 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.927 -1.723 -2.059 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.244 -3.542 -0.792 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.391 -2.974 -1.702 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.238 -0.934 -2.984 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.200 -3.455 -2.239 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.055 -1.412 -3.517 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.547 -2.662 -3.144 1.00 0.00 C ATOM 0 H TRP A 22 -13.363 1.636 -1.958 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.078 -0.300 -3.520 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.497 0.531 -1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.801 -0.466 -0.570 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.118 -2.875 0.102 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.120 -4.453 -0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.623 0.032 -3.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.806 -4.419 -1.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.514 -0.811 -4.233 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.621 -3.008 -3.579 1.00 0.00 H new ATOM 310 N ASP A 23 -15.040 -1.137 -2.439 1.00 0.00 N ATOM 311 CA ASP A 23 -16.092 -2.143 -2.534 1.00 0.00 C ATOM 312 C ASP A 23 -16.654 -2.213 -3.951 1.00 0.00 C ATOM 313 O ASP A 23 -17.159 -3.251 -4.378 1.00 0.00 O ATOM 314 CB ASP A 23 -17.212 -1.833 -1.539 1.00 0.00 C ATOM 315 CG ASP A 23 -17.592 -3.039 -0.702 1.00 0.00 C ATOM 316 OD1 ASP A 23 -18.141 -4.006 -1.270 1.00 0.00 O ATOM 317 OD2 ASP A 23 -17.340 -3.017 0.522 1.00 0.00 O ATOM 0 H ASP A 23 -15.337 -0.254 -2.023 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.658 -3.112 -2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.896 -1.023 -0.882 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.089 -1.480 -2.082 1.00 0.00 H new ATOM 322 N LEU A 24 -16.565 -1.101 -4.676 1.00 0.00 N ATOM 323 CA LEU A 24 -17.066 -1.039 -6.044 1.00 0.00 C ATOM 324 C LEU A 24 -15.952 -1.304 -7.052 1.00 0.00 C ATOM 325 O LEU A 24 -16.065 -0.946 -8.224 1.00 0.00 O ATOM 326 CB LEU A 24 -17.695 0.329 -6.315 1.00 0.00 C ATOM 327 CG LEU A 24 -18.518 0.904 -5.161 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.534 2.423 -5.222 1.00 0.00 C ATOM 329 CD2 LEU A 24 -19.935 0.351 -5.192 1.00 0.00 C ATOM 0 H LEU A 24 -16.151 -0.232 -4.338 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.824 -1.814 -6.159 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -16.901 1.034 -6.562 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.335 0.250 -7.193 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.053 0.605 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.124 2.814 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.514 2.801 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -18.975 2.745 -6.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.507 0.770 -4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.410 0.621 -6.135 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.904 -0.735 -5.099 1.00 0.00 H new ATOM 341 N LEU A 25 -14.874 -1.933 -6.593 1.00 0.00 N ATOM 342 CA LEU A 25 -13.743 -2.244 -7.460 1.00 0.00 C ATOM 343 C LEU A 25 -13.764 -3.711 -7.877 1.00 0.00 C ATOM 344 O LEU A 25 -14.331 -4.556 -7.184 1.00 0.00 O ATOM 345 CB LEU A 25 -12.427 -1.921 -6.752 1.00 0.00 C ATOM 346 CG LEU A 25 -11.961 -0.469 -6.879 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.714 -0.234 -6.042 1.00 0.00 C ATOM 348 CD2 LEU A 25 -11.704 -0.117 -8.339 1.00 0.00 C ATOM 0 H LEU A 25 -14.760 -2.237 -5.626 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.825 -1.630 -8.357 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.533 -2.161 -5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.649 -2.572 -7.150 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.751 0.181 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.397 0.804 -6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.933 -0.445 -4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.916 -0.893 -6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.373 0.919 -8.411 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.932 -0.773 -8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.623 -0.245 -8.911 1.00 0.00 H new ATOM 360 N ASP A 26 -13.145 -4.007 -9.015 1.00 0.00 N ATOM 361 CA ASP A 26 -13.093 -5.371 -9.524 1.00 0.00 C ATOM 362 C ASP A 26 -11.860 -6.101 -9.003 1.00 0.00 C ATOM 363 O ASP A 26 -11.017 -5.512 -8.326 1.00 0.00 O ATOM 364 CB ASP A 26 -13.088 -5.367 -11.054 1.00 0.00 C ATOM 365 CG ASP A 26 -14.305 -4.674 -11.634 1.00 0.00 C ATOM 366 OD1 ASP A 26 -14.668 -3.590 -11.129 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.895 -5.213 -12.593 1.00 0.00 O ATOM 0 H ASP A 26 -12.672 -3.320 -9.602 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.980 -5.897 -9.171 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.186 -4.870 -11.410 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -13.051 -6.394 -11.417 1.00 0.00 H new ATOM 372 N SER A 27 -11.761 -7.388 -9.323 1.00 0.00 N ATOM 373 CA SER A 27 -10.629 -8.198 -8.887 1.00 0.00 C ATOM 374 C SER A 27 -9.320 -7.654 -9.452 1.00 0.00 C ATOM 375 O SER A 27 -8.284 -7.691 -8.789 1.00 0.00 O ATOM 376 CB SER A 27 -10.821 -9.654 -9.321 1.00 0.00 C ATOM 377 OG SER A 27 -10.533 -10.545 -8.258 1.00 0.00 O ATOM 0 H SER A 27 -12.450 -7.891 -9.882 1.00 0.00 H new ATOM 0 HA SER A 27 -10.579 -8.153 -7.799 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.847 -9.804 -9.658 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.172 -9.873 -10.169 1.00 0.00 H new ATOM 0 HG SER A 27 -10.665 -11.468 -8.560 1.00 0.00 H new ATOM 383 N SER A 28 -9.376 -7.150 -10.679 1.00 0.00 N ATOM 384 CA SER A 28 -8.196 -6.597 -11.334 1.00 0.00 C ATOM 385 C SER A 28 -7.750 -5.307 -10.652 1.00 0.00 C ATOM 386 O SER A 28 -6.561 -4.989 -10.621 1.00 0.00 O ATOM 387 CB SER A 28 -8.483 -6.334 -12.813 1.00 0.00 C ATOM 388 OG SER A 28 -8.127 -7.450 -13.610 1.00 0.00 O ATOM 0 H SER A 28 -10.226 -7.113 -11.241 1.00 0.00 H new ATOM 0 HA SER A 28 -7.391 -7.327 -11.253 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.542 -6.111 -12.947 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.928 -5.456 -13.143 1.00 0.00 H new ATOM 0 HG SER A 28 -8.322 -7.256 -14.551 1.00 0.00 H new ATOM 394 N GLN A 29 -8.711 -4.569 -10.108 1.00 0.00 N ATOM 395 CA GLN A 29 -8.418 -3.314 -9.426 1.00 0.00 C ATOM 396 C GLN A 29 -7.912 -3.571 -8.010 1.00 0.00 C ATOM 397 O GLN A 29 -6.975 -2.920 -7.546 1.00 0.00 O ATOM 398 CB GLN A 29 -9.665 -2.430 -9.379 1.00 0.00 C ATOM 399 CG GLN A 29 -10.406 -2.352 -10.704 1.00 0.00 C ATOM 400 CD GLN A 29 -9.794 -1.342 -11.656 1.00 0.00 C ATOM 401 OE1 GLN A 29 -9.172 -1.709 -12.653 1.00 0.00 O ATOM 402 NE2 GLN A 29 -9.968 -0.062 -11.351 1.00 0.00 N ATOM 0 H GLN A 29 -9.700 -4.818 -10.126 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.637 -2.800 -9.986 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.342 -2.812 -8.615 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.376 -1.424 -9.074 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.406 -3.335 -11.174 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.447 -2.087 -10.519 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.491 0.196 -10.514 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.579 0.663 -11.953 1.00 0.00 H new ATOM 411 N LYS A 30 -8.538 -4.524 -7.329 1.00 0.00 N ATOM 412 CA LYS A 30 -8.156 -4.870 -5.966 1.00 0.00 C ATOM 413 C LYS A 30 -6.726 -5.406 -5.918 1.00 0.00 C ATOM 414 O LYS A 30 -6.031 -5.258 -4.914 1.00 0.00 O ATOM 415 CB LYS A 30 -9.123 -5.909 -5.396 1.00 0.00 C ATOM 416 CG LYS A 30 -10.179 -5.317 -4.477 1.00 0.00 C ATOM 417 CD LYS A 30 -11.170 -6.373 -4.017 1.00 0.00 C ATOM 418 CE LYS A 30 -12.365 -5.748 -3.314 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.287 -6.779 -2.763 1.00 0.00 N ATOM 0 H LYS A 30 -9.314 -5.072 -7.700 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.203 -3.965 -5.360 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.617 -6.424 -6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.555 -6.659 -4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.697 -4.866 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.710 -4.520 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.513 -6.950 -4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.673 -7.070 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.015 -5.105 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.907 -5.113 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.088 -6.312 -2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.641 -7.377 -3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.777 -7.369 -2.075 1.00 0.00 H new ATOM 433 N ARG A 31 -6.296 -6.028 -7.011 1.00 0.00 N ATOM 434 CA ARG A 31 -4.950 -6.587 -7.091 1.00 0.00 C ATOM 435 C ARG A 31 -3.945 -5.529 -7.535 1.00 0.00 C ATOM 436 O ARG A 31 -2.828 -5.468 -7.022 1.00 0.00 O ATOM 437 CB ARG A 31 -4.924 -7.771 -8.061 1.00 0.00 C ATOM 438 CG ARG A 31 -3.893 -8.828 -7.701 1.00 0.00 C ATOM 439 CD ARG A 31 -3.256 -9.431 -8.943 1.00 0.00 C ATOM 440 NE ARG A 31 -1.832 -9.698 -8.753 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.042 -10.211 -9.694 1.00 0.00 C ATOM 442 NH1 ARG A 31 -1.532 -10.512 -10.890 1.00 0.00 N ATOM 443 NH2 ARG A 31 0.241 -10.421 -9.439 1.00 0.00 N ATOM 0 H ARG A 31 -6.858 -6.158 -7.852 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.669 -6.934 -6.097 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.912 -8.232 -8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.719 -7.402 -9.066 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.120 -8.385 -7.073 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.367 -9.615 -7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.768 -10.359 -9.199 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.388 -8.751 -9.785 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.419 -9.479 -7.847 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.519 -10.351 -11.092 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.922 -10.905 -11.607 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.623 -10.190 -8.522 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.847 -10.814 -10.160 1.00 0.00 H new ATOM 457 N LEU A 32 -4.348 -4.699 -8.491 1.00 0.00 N ATOM 458 CA LEU A 32 -3.482 -3.645 -9.002 1.00 0.00 C ATOM 459 C LEU A 32 -3.158 -2.631 -7.911 1.00 0.00 C ATOM 460 O LEU A 32 -2.034 -2.138 -7.820 1.00 0.00 O ATOM 461 CB LEU A 32 -4.148 -2.945 -10.187 1.00 0.00 C ATOM 462 CG LEU A 32 -4.009 -3.669 -11.526 1.00 0.00 C ATOM 463 CD1 LEU A 32 -5.200 -3.370 -12.421 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.710 -3.274 -12.212 1.00 0.00 C ATOM 0 H LEU A 32 -5.269 -4.736 -8.927 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.549 -4.101 -9.335 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.208 -2.820 -9.967 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.723 -1.946 -10.285 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.985 -4.742 -11.337 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.083 -3.894 -13.370 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.115 -3.704 -11.932 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.257 -2.297 -12.604 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.627 -3.799 -13.164 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.704 -2.198 -12.389 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.866 -3.542 -11.576 1.00 0.00 H new ATOM 476 N TYR A 33 -4.151 -2.328 -7.085 1.00 0.00 N ATOM 477 CA TYR A 33 -3.975 -1.377 -5.995 1.00 0.00 C ATOM 478 C TYR A 33 -3.133 -1.982 -4.875 1.00 0.00 C ATOM 479 O TYR A 33 -2.483 -1.264 -4.116 1.00 0.00 O ATOM 480 CB TYR A 33 -5.335 -0.941 -5.446 1.00 0.00 C ATOM 481 CG TYR A 33 -5.257 0.226 -4.487 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.962 0.027 -3.145 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.479 1.526 -4.925 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.890 1.090 -2.265 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.410 2.594 -4.052 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.114 2.371 -2.723 1.00 0.00 C ATOM 487 OH TYR A 33 -5.044 3.432 -1.850 1.00 0.00 O ATOM 0 H TYR A 33 -5.087 -2.727 -7.149 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.452 -0.505 -6.388 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.984 -0.672 -6.279 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.800 -1.786 -4.939 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.786 -0.975 -2.783 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.709 1.704 -5.965 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.659 0.918 -1.224 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.587 3.598 -4.408 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.226 4.265 -2.333 1.00 0.00 H new ATOM 497 N GLU A 34 -3.150 -3.309 -4.780 1.00 0.00 N ATOM 498 CA GLU A 34 -2.389 -4.011 -3.754 1.00 0.00 C ATOM 499 C GLU A 34 -0.931 -4.177 -4.174 1.00 0.00 C ATOM 500 O GLU A 34 -0.035 -4.233 -3.333 1.00 0.00 O ATOM 501 CB GLU A 34 -3.011 -5.381 -3.477 1.00 0.00 C ATOM 502 CG GLU A 34 -4.039 -5.368 -2.358 1.00 0.00 C ATOM 503 CD GLU A 34 -3.978 -6.613 -1.495 1.00 0.00 C ATOM 504 OE1 GLU A 34 -2.872 -7.172 -1.337 1.00 0.00 O ATOM 505 OE2 GLU A 34 -5.036 -7.030 -0.978 1.00 0.00 O ATOM 0 H GLU A 34 -3.682 -3.918 -5.401 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.419 -3.414 -2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.483 -5.747 -4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.219 -6.086 -3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.879 -4.489 -1.733 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.037 -5.277 -2.787 1.00 0.00 H new ATOM 512 N GLU A 35 -0.703 -4.259 -5.481 1.00 0.00 N ATOM 513 CA GLU A 35 0.645 -4.421 -6.014 1.00 0.00 C ATOM 514 C GLU A 35 1.541 -3.258 -5.596 1.00 0.00 C ATOM 515 O GLU A 35 2.689 -3.457 -5.200 1.00 0.00 O ATOM 516 CB GLU A 35 0.604 -4.526 -7.539 1.00 0.00 C ATOM 517 CG GLU A 35 0.235 -5.910 -8.043 1.00 0.00 C ATOM 518 CD GLU A 35 0.932 -6.261 -9.344 1.00 0.00 C ATOM 519 OE1 GLU A 35 0.924 -5.420 -10.268 1.00 0.00 O ATOM 520 OE2 GLU A 35 1.485 -7.376 -9.439 1.00 0.00 O ATOM 0 H GLU A 35 -1.434 -4.216 -6.191 1.00 0.00 H new ATOM 0 HA GLU A 35 1.062 -5.341 -5.604 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.115 -3.804 -7.925 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.579 -4.250 -7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.494 -6.650 -7.285 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.844 -5.965 -8.187 1.00 0.00 H new