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= -0.622 USER MOD Set 1.2: A 25 CYS SG : rot 152:sc= 0.733 USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= 0.411 USER MOD Set 1.4: A 42 SER OG : rot 67:sc= 0.22 USER MOD Set 1.5: A 45 CYS SG : rot 152:sc= 0.449 USER MOD Single : A 28 TYR OH : rot 140:sc= 0.0065 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -140:sc= 0.00201 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.0819 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -1.62 K(o=-1.6,f=-4.1) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 237 N GLY A 18 10.485 9.359 9.246 1.00 0.00 N ATOM 238 CA GLY A 18 9.546 10.459 9.130 1.00 0.00 C ATOM 239 C GLY A 18 8.786 10.437 7.819 1.00 0.00 C ATOM 240 O GLY A 18 7.664 10.936 7.737 1.00 0.00 O ATOM 0 HA2 GLY A 18 8.838 10.417 9.958 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.084 11.403 9.219 1.00 0.00 H new ATOM 244 N GLU A 19 9.398 9.859 6.791 1.00 0.00 N ATOM 245 CA GLU A 19 8.772 9.777 5.477 1.00 0.00 C ATOM 246 C GLU A 19 7.680 8.710 5.460 1.00 0.00 C ATOM 247 O GLU A 19 7.639 7.815 6.304 1.00 0.00 O ATOM 248 CB GLU A 19 9.820 9.466 4.406 1.00 0.00 C ATOM 249 CG GLU A 19 10.203 10.670 3.562 1.00 0.00 C ATOM 250 CD GLU A 19 11.095 11.645 4.306 1.00 0.00 C ATOM 251 OE1 GLU A 19 10.571 12.411 5.141 1.00 0.00 O ATOM 252 OE2 GLU A 19 12.318 11.640 4.053 1.00 0.00 O ATOM 0 H GLU A 19 10.327 9.441 6.843 1.00 0.00 H new ATOM 0 HA GLU A 19 8.316 10.743 5.260 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.714 9.072 4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.438 8.682 3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.715 10.330 2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.298 11.185 3.239 1.00 0.00 H new ATOM 259 N PRO A 20 6.774 8.807 4.476 1.00 0.00 N ATOM 260 CA PRO A 20 5.665 7.860 4.325 1.00 0.00 C ATOM 261 C PRO A 20 6.139 6.479 3.885 1.00 0.00 C ATOM 262 O PRO A 20 7.154 6.350 3.200 1.00 0.00 O ATOM 263 CB PRO A 20 4.799 8.500 3.237 1.00 0.00 C ATOM 264 CG PRO A 20 5.740 9.348 2.453 1.00 0.00 C ATOM 265 CD PRO A 20 6.762 9.849 3.435 1.00 0.00 C ATOM 0 HA PRO A 20 5.139 7.694 5.265 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.330 7.743 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.996 9.096 3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.213 8.773 1.657 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.215 10.177 1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.742 9.965 2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.485 10.821 3.843 1.00 0.00 H new ATOM 273 N ILE A 21 5.398 5.450 4.283 1.00 0.00 N ATOM 274 CA ILE A 21 5.742 4.079 3.929 1.00 0.00 C ATOM 275 C ILE A 21 4.510 3.302 3.480 1.00 0.00 C ATOM 276 O ILE A 21 3.411 3.506 3.996 1.00 0.00 O ATOM 277 CB ILE A 21 6.400 3.340 5.109 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.682 4.057 5.538 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.694 1.896 4.733 1.00 0.00 C ATOM 280 CD1 ILE A 21 8.086 3.769 6.967 1.00 0.00 C ATOM 0 H ILE A 21 4.556 5.540 4.851 1.00 0.00 H new ATOM 0 HA ILE A 21 6.453 4.135 3.105 1.00 0.00 H new ATOM 0 HB ILE A 21 5.707 3.341 5.950 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.494 3.762 4.873 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.546 5.132 5.417 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.159 1.388 5.578 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.764 1.391 4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.370 1.873 3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.003 4.310 7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.292 4.090 7.641 1.00 0.00 H new ATOM 0 HD13 ILE A 21 8.255 2.699 7.089 1.00 0.00 H new ATOM 292 N CYS A 22 4.700 2.407 2.516 1.00 0.00 N ATOM 293 CA CYS A 22 3.605 1.597 1.997 1.00 0.00 C ATOM 294 C CYS A 22 2.830 0.937 3.134 1.00 0.00 C ATOM 295 O CYS A 22 3.417 0.466 4.108 1.00 0.00 O ATOM 296 CB CYS A 22 4.142 0.527 1.043 1.00 0.00 C ATOM 297 SG CYS A 22 3.017 0.125 -0.332 1.00 0.00 S ATOM 0 H CYS A 22 5.603 2.225 2.078 1.00 0.00 H new ATOM 0 HA CYS A 22 2.927 2.254 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.093 0.866 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.345 -0.382 1.610 1.00 0.00 H new ATOM 0 HG CYS A 22 3.339 -1.031 -0.832 1.00 0.00 H new ATOM 302 N VAL A 23 1.508 0.908 3.002 1.00 0.00 N ATOM 303 CA VAL A 23 0.652 0.305 4.017 1.00 0.00 C ATOM 304 C VAL A 23 0.369 -1.159 3.700 1.00 0.00 C ATOM 305 O VAL A 23 -0.325 -1.845 4.450 1.00 0.00 O ATOM 306 CB VAL A 23 -0.686 1.059 4.143 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.467 2.435 4.754 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.364 1.171 2.786 1.00 0.00 C ATOM 0 H VAL A 23 1.006 1.295 2.203 1.00 0.00 H new ATOM 0 HA VAL A 23 1.189 0.371 4.963 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.342 0.493 4.805 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.422 2.953 4.835 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.027 2.327 5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.206 3.012 4.119 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.307 1.706 2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.715 1.714 2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.556 0.173 2.392 1.00 0.00 H new ATOM 318 N VAL A 24 0.911 -1.631 2.582 1.00 0.00 N ATOM 319 CA VAL A 24 0.719 -3.015 2.165 1.00 0.00 C ATOM 320 C VAL A 24 2.055 -3.735 2.017 1.00 0.00 C ATOM 321 O VAL A 24 2.147 -4.945 2.226 1.00 0.00 O ATOM 322 CB VAL A 24 -0.047 -3.098 0.831 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.485 -2.638 1.011 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.656 -2.274 -0.238 1.00 0.00 C ATOM 0 H VAL A 24 1.486 -1.076 1.949 1.00 0.00 H new ATOM 0 HA VAL A 24 0.132 -3.502 2.944 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.063 -4.138 0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.010 -2.704 0.058 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.982 -3.274 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.496 -1.606 1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.102 -2.344 -1.174 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.704 -1.232 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.666 -2.655 -0.385 1.00 0.00 H new ATOM 334 N CYS A 25 3.089 -2.983 1.656 1.00 0.00 N ATOM 335 CA CYS A 25 4.422 -3.549 1.480 1.00 0.00 C ATOM 336 C CYS A 25 5.244 -3.411 2.758 1.00 0.00 C ATOM 337 O CYS A 25 5.388 -4.365 3.522 1.00 0.00 O ATOM 338 CB CYS A 25 5.142 -2.858 0.320 1.00 0.00 C ATOM 339 SG CYS A 25 4.360 -3.123 -1.304 1.00 0.00 S ATOM 0 H CYS A 25 3.030 -1.980 1.479 1.00 0.00 H new ATOM 0 HA CYS A 25 4.313 -4.609 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.186 -1.787 0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.170 -3.217 0.279 1.00 0.00 H new ATOM 0 HG CYS A 25 4.615 -2.111 -2.079 1.00 0.00 H new ATOM 344 N GLY A 26 5.781 -2.216 2.984 1.00 0.00 N ATOM 345 CA GLY A 26 6.582 -1.975 4.170 1.00 0.00 C ATOM 346 C GLY A 26 7.981 -1.494 3.837 1.00 0.00 C ATOM 347 O GLY A 26 8.966 -2.034 4.341 1.00 0.00 O ATOM 0 H GLY A 26 5.676 -1.411 2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.085 -1.233 4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.646 -2.893 4.754 1.00 0.00 H new ATOM 351 N ARG A 27 8.069 -0.478 2.985 1.00 0.00 N ATOM 352 CA ARG A 27 9.357 0.073 2.583 1.00 0.00 C ATOM 353 C ARG A 27 9.302 1.597 2.522 1.00 0.00 C ATOM 354 O ARG A 27 9.931 2.283 3.328 1.00 0.00 O ATOM 355 CB ARG A 27 9.773 -0.487 1.222 1.00 0.00 C ATOM 356 CG ARG A 27 9.885 -2.003 1.195 1.00 0.00 C ATOM 357 CD ARG A 27 11.099 -2.486 1.973 1.00 0.00 C ATOM 358 NE ARG A 27 10.888 -3.811 2.550 1.00 0.00 N ATOM 359 CZ ARG A 27 10.871 -4.930 1.835 1.00 0.00 C ATOM 360 NH1 ARG A 27 11.052 -4.885 0.522 1.00 0.00 N ATOM 361 NH2 ARG A 27 10.673 -6.098 2.433 1.00 0.00 N ATOM 0 H ARG A 27 7.263 -0.020 2.560 1.00 0.00 H new ATOM 0 HA ARG A 27 10.096 -0.217 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.048 -0.171 0.472 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.733 -0.055 0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.982 -2.443 1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.953 -2.346 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.966 -2.512 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.326 -1.776 2.769 1.00 0.00 H new ATOM 0 HE ARG A 27 10.746 -3.881 3.558 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.205 -3.989 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.038 -5.746 -0.024 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.534 -6.137 3.443 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.660 -6.957 1.883 1.00 0.00 H new ATOM 375 N TYR A 28 8.546 2.118 1.562 1.00 0.00 N ATOM 376 CA TYR A 28 8.411 3.560 1.394 1.00 0.00 C ATOM 377 C TYR A 28 7.176 3.899 0.565 1.00 0.00 C ATOM 378 O TYR A 28 6.778 3.137 -0.315 1.00 0.00 O ATOM 379 CB TYR A 28 9.661 4.137 0.727 1.00 0.00 C ATOM 380 CG TYR A 28 9.531 5.597 0.357 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.379 6.571 1.335 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.559 6.002 -0.972 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.259 7.906 1.002 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.441 7.335 -1.315 1.00 0.00 C ATOM 385 CZ TYR A 28 9.291 8.283 -0.325 1.00 0.00 C ATOM 386 OH TYR A 28 9.172 9.612 -0.663 1.00 0.00 O ATOM 0 H TYR A 28 8.017 1.563 0.889 1.00 0.00 H new ATOM 0 HA TYR A 28 8.296 4.006 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.510 4.016 1.399 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.881 3.561 -0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.354 6.279 2.375 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.675 5.262 -1.750 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.141 8.650 1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.466 7.633 -2.353 1.00 0.00 H new ATOM 0 HH TYR A 28 9.788 9.820 -1.396 1.00 0.00 H new ATOM 396 N GLY A 29 6.575 5.049 0.852 1.00 0.00 N ATOM 397 CA GLY A 29 5.392 5.470 0.125 1.00 0.00 C ATOM 398 C GLY A 29 5.624 6.736 -0.677 1.00 0.00 C ATOM 399 O GLY A 29 5.210 7.821 -0.269 1.00 0.00 O ATOM 0 H GLY A 29 6.886 5.697 1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.078 4.671 -0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.576 5.634 0.829 1.00 0.00 H new ATOM 403 N GLU A 30 6.290 6.597 -1.819 1.00 0.00 N ATOM 404 CA GLU A 30 6.578 7.740 -2.678 1.00 0.00 C ATOM 405 C GLU A 30 5.289 8.421 -3.129 1.00 0.00 C ATOM 406 O GLU A 30 5.295 9.588 -3.520 1.00 0.00 O ATOM 407 CB GLU A 30 7.388 7.298 -3.898 1.00 0.00 C ATOM 408 CG GLU A 30 7.966 8.454 -4.697 1.00 0.00 C ATOM 409 CD GLU A 30 8.653 9.482 -3.821 1.00 0.00 C ATOM 410 OE1 GLU A 30 7.947 10.329 -3.235 1.00 0.00 O ATOM 411 OE2 GLU A 30 9.897 9.441 -3.722 1.00 0.00 O ATOM 0 H GLU A 30 6.640 5.706 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 30 7.164 8.456 -2.102 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.202 6.652 -3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.751 6.700 -4.549 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.679 8.067 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.167 8.937 -5.260 1.00 0.00 H new ATOM 418 N TYR A 31 4.186 7.683 -3.070 1.00 0.00 N ATOM 419 CA TYR A 31 2.889 8.214 -3.475 1.00 0.00 C ATOM 420 C TYR A 31 1.933 8.281 -2.288 1.00 0.00 C ATOM 421 O TYR A 31 2.009 7.464 -1.370 1.00 0.00 O ATOM 422 CB TYR A 31 2.285 7.350 -4.584 1.00 0.00 C ATOM 423 CG TYR A 31 3.192 7.180 -5.781 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.902 8.256 -6.298 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.339 5.942 -6.395 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.732 8.105 -7.393 1.00 0.00 C ATOM 427 CE2 TYR A 31 4.167 5.781 -7.490 1.00 0.00 C ATOM 428 CZ TYR A 31 4.861 6.866 -7.985 1.00 0.00 C ATOM 429 OH TYR A 31 5.687 6.711 -9.075 1.00 0.00 O ATOM 0 H TYR A 31 4.164 6.716 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 31 3.040 9.225 -3.853 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.046 6.367 -4.178 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.346 7.797 -4.911 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.804 9.227 -5.836 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.797 5.091 -6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.276 8.952 -7.783 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.270 4.812 -7.955 1.00 0.00 H new ATOM 0 HH TYR A 31 5.666 5.777 -9.371 1.00 0.00 H new ATOM 439 N ILE A 32 1.034 9.258 -2.316 1.00 0.00 N ATOM 440 CA ILE A 32 0.061 9.431 -1.244 1.00 0.00 C ATOM 441 C ILE A 32 -1.318 9.766 -1.802 1.00 0.00 C ATOM 442 O ILE A 32 -1.463 10.670 -2.626 1.00 0.00 O ATOM 443 CB ILE A 32 0.491 10.542 -0.268 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.795 10.158 0.434 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.607 10.806 0.751 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.030 10.721 -0.235 1.00 0.00 C ATOM 0 H ILE A 32 0.959 9.942 -3.069 1.00 0.00 H new ATOM 0 HA ILE A 32 0.012 8.484 -0.706 1.00 0.00 H new ATOM 0 HB ILE A 32 0.661 11.457 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.759 10.508 1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.874 9.071 0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.288 11.594 1.434 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.515 11.119 0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.806 9.895 1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.917 10.409 0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.090 10.351 -1.259 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.974 11.810 -0.245 1.00 0.00 H new ATOM 458 N CYS A 33 -2.327 9.032 -1.347 1.00 0.00 N ATOM 459 CA CYS A 33 -3.697 9.251 -1.799 1.00 0.00 C ATOM 460 C CYS A 33 -4.241 10.572 -1.265 1.00 0.00 C ATOM 461 O CYS A 33 -3.527 11.329 -0.607 1.00 0.00 O ATOM 462 CB CYS A 33 -4.595 8.097 -1.353 1.00 0.00 C ATOM 463 SG CYS A 33 -5.742 7.519 -2.625 1.00 0.00 S ATOM 0 H CYS A 33 -2.223 8.280 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.691 9.295 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.967 7.263 -1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.166 8.412 -0.480 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.893 7.253 -2.083 1.00 0.00 H new ATOM 469 N ASP A 34 -5.510 10.842 -1.552 1.00 0.00 N ATOM 470 CA ASP A 34 -6.151 12.071 -1.100 1.00 0.00 C ATOM 471 C ASP A 34 -7.228 11.773 -0.062 1.00 0.00 C ATOM 472 O ASP A 34 -7.161 12.247 1.072 1.00 0.00 O ATOM 473 CB ASP A 34 -6.762 12.819 -2.287 1.00 0.00 C ATOM 474 CG ASP A 34 -6.062 14.134 -2.565 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.472 15.160 -1.983 1.00 0.00 O ATOM 476 OD2 ASP A 34 -5.103 14.138 -3.365 1.00 0.00 O ATOM 0 H ASP A 34 -6.115 10.226 -2.096 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.390 12.699 -0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.711 12.189 -3.175 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.817 13.007 -2.090 1.00 0.00 H new ATOM 481 N LYS A 35 -8.222 10.985 -0.458 1.00 0.00 N ATOM 482 CA LYS A 35 -9.314 10.623 0.437 1.00 0.00 C ATOM 483 C LYS A 35 -8.783 9.961 1.705 1.00 0.00 C ATOM 484 O LYS A 35 -9.088 10.391 2.818 1.00 0.00 O ATOM 485 CB LYS A 35 -10.290 9.681 -0.271 1.00 0.00 C ATOM 486 CG LYS A 35 -11.022 10.327 -1.435 1.00 0.00 C ATOM 487 CD LYS A 35 -10.891 9.500 -2.704 1.00 0.00 C ATOM 488 CE LYS A 35 -10.859 10.382 -3.942 1.00 0.00 C ATOM 489 NZ LYS A 35 -11.108 9.601 -5.186 1.00 0.00 N ATOM 0 H LYS A 35 -8.293 10.585 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.838 11.537 0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.743 8.811 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -11.021 9.319 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.076 10.444 -1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.622 11.326 -1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.981 8.902 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.726 8.803 -2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.610 11.166 -3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.890 10.876 -4.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.078 10.238 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.376 8.869 -5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.044 9.150 -5.131 1.00 0.00 H new ATOM 503 N THR A 36 -7.984 8.913 1.529 1.00 0.00 N ATOM 504 CA THR A 36 -7.409 8.192 2.658 1.00 0.00 C ATOM 505 C THR A 36 -6.093 8.822 3.100 1.00 0.00 C ATOM 506 O THR A 36 -5.692 8.698 4.257 1.00 0.00 O ATOM 507 CB THR A 36 -7.166 6.711 2.315 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.872 6.573 0.920 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.382 5.867 2.667 1.00 0.00 C ATOM 0 H THR A 36 -7.720 8.545 0.615 1.00 0.00 H new ATOM 0 HA THR A 36 -8.131 8.254 3.473 1.00 0.00 H new ATOM 0 HB THR A 36 -6.317 6.360 2.902 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.415 5.720 0.765 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.186 4.825 2.416 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.586 5.951 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.246 6.220 2.103 1.00 0.00 H new ATOM 517 N ASP A 37 -5.426 9.499 2.172 1.00 0.00 N ATOM 518 CA ASP A 37 -4.154 10.150 2.466 1.00 0.00 C ATOM 519 C ASP A 37 -3.102 9.126 2.880 1.00 0.00 C ATOM 520 O ASP A 37 -2.080 9.476 3.469 1.00 0.00 O ATOM 521 CB ASP A 37 -4.334 11.191 3.572 1.00 0.00 C ATOM 522 CG ASP A 37 -5.561 12.055 3.360 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.682 11.571 3.625 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.401 13.216 2.930 1.00 0.00 O ATOM 0 H ASP A 37 -5.745 9.612 1.210 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.811 10.649 1.560 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.412 10.685 4.534 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.449 11.826 3.616 1.00 0.00 H new ATOM 529 N GLU A 38 -3.362 7.859 2.570 1.00 0.00 N ATOM 530 CA GLU A 38 -2.438 6.785 2.912 1.00 0.00 C ATOM 531 C GLU A 38 -1.119 6.941 2.160 1.00 0.00 C ATOM 532 O GLU A 38 -0.866 7.972 1.536 1.00 0.00 O ATOM 533 CB GLU A 38 -3.061 5.425 2.593 1.00 0.00 C ATOM 534 CG GLU A 38 -3.010 4.444 3.753 1.00 0.00 C ATOM 535 CD GLU A 38 -3.978 4.803 4.863 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.774 5.746 4.673 1.00 0.00 O ATOM 537 OE2 GLU A 38 -3.939 4.142 5.922 1.00 0.00 O ATOM 0 H GLU A 38 -4.204 7.552 2.083 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.236 6.842 3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.100 5.571 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.544 4.990 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.237 3.443 3.387 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.997 4.414 4.155 1.00 0.00 H new ATOM 544 N ASP A 39 -0.283 5.911 2.224 1.00 0.00 N ATOM 545 CA ASP A 39 1.010 5.933 1.549 1.00 0.00 C ATOM 546 C ASP A 39 1.260 4.620 0.813 1.00 0.00 C ATOM 547 O ASP A 39 1.046 3.539 1.360 1.00 0.00 O ATOM 548 CB ASP A 39 2.132 6.189 2.557 1.00 0.00 C ATOM 549 CG ASP A 39 1.893 7.436 3.384 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.368 8.424 2.829 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.232 7.425 4.586 1.00 0.00 O ATOM 0 H ASP A 39 -0.477 5.050 2.736 1.00 0.00 H new ATOM 0 HA ASP A 39 0.998 6.742 0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.224 5.329 3.220 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.079 6.285 2.026 1.00 0.00 H new ATOM 556 N VAL A 40 1.714 4.724 -0.433 1.00 0.00 N ATOM 557 CA VAL A 40 1.994 3.545 -1.244 1.00 0.00 C ATOM 558 C VAL A 40 3.217 3.764 -2.127 1.00 0.00 C ATOM 559 O VAL A 40 3.657 4.896 -2.329 1.00 0.00 O ATOM 560 CB VAL A 40 0.791 3.178 -2.134 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.300 2.513 -1.309 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.257 4.414 -2.844 1.00 0.00 C ATOM 0 H VAL A 40 1.895 5.612 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 40 2.190 2.724 -0.554 1.00 0.00 H new ATOM 0 HB VAL A 40 1.124 2.468 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.142 2.261 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.092 1.604 -0.852 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.634 3.197 -0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.592 4.137 -3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.061 5.149 -2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.041 4.842 -3.468 1.00 0.00 H new ATOM 572 N CYS A 41 3.763 2.672 -2.653 1.00 0.00 N ATOM 573 CA CYS A 41 4.937 2.743 -3.515 1.00 0.00 C ATOM 574 C CYS A 41 4.542 2.611 -4.983 1.00 0.00 C ATOM 575 O CYS A 41 5.118 3.264 -5.853 1.00 0.00 O ATOM 576 CB CYS A 41 5.935 1.645 -3.144 1.00 0.00 C ATOM 577 SG CYS A 41 5.316 -0.046 -3.417 1.00 0.00 S ATOM 0 H CYS A 41 3.411 1.727 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 41 5.406 3.716 -3.369 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.846 1.785 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.207 1.756 -2.094 1.00 0.00 H new ATOM 0 HG CYS A 41 6.231 -0.904 -3.076 1.00 0.00 H new ATOM 582 N SER A 42 3.554 1.762 -5.251 1.00 0.00 N ATOM 583 CA SER A 42 3.084 1.542 -6.613 1.00 0.00 C ATOM 584 C SER A 42 1.595 1.853 -6.731 1.00 0.00 C ATOM 585 O SER A 42 0.946 2.221 -5.751 1.00 0.00 O ATOM 586 CB SER A 42 3.350 0.097 -7.039 1.00 0.00 C ATOM 587 OG SER A 42 4.720 -0.234 -6.895 1.00 0.00 O ATOM 0 H SER A 42 3.064 1.216 -4.542 1.00 0.00 H new ATOM 0 HA SER A 42 3.631 2.215 -7.273 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.744 -0.580 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.047 -0.041 -8.077 1.00 0.00 H new ATOM 0 HG SER A 42 4.959 -0.233 -5.944 1.00 0.00 H new ATOM 593 N LEU A 43 1.059 1.702 -7.937 1.00 0.00 N ATOM 594 CA LEU A 43 -0.354 1.967 -8.185 1.00 0.00 C ATOM 595 C LEU A 43 -1.219 0.813 -7.689 1.00 0.00 C ATOM 596 O LEU A 43 -2.342 1.020 -7.231 1.00 0.00 O ATOM 597 CB LEU A 43 -0.596 2.195 -9.679 1.00 0.00 C ATOM 598 CG LEU A 43 0.065 3.434 -10.284 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.417 3.653 -11.710 1.00 0.00 C ATOM 600 CD2 LEU A 43 -0.219 4.661 -9.429 1.00 0.00 C ATOM 0 H LEU A 43 1.581 1.397 -8.758 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.631 2.867 -7.637 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.243 1.318 -10.222 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.671 2.263 -9.846 1.00 0.00 H new ATOM 0 HG LEU A 43 1.143 3.273 -10.307 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.064 4.539 -12.125 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.163 2.784 -12.317 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.498 3.793 -11.711 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.259 5.533 -9.874 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.295 4.825 -9.374 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.176 4.504 -8.425 1.00 0.00 H new ATOM 612 N GLU A 44 -0.687 -0.402 -7.782 1.00 0.00 N ATOM 613 CA GLU A 44 -1.411 -1.588 -7.340 1.00 0.00 C ATOM 614 C GLU A 44 -1.678 -1.535 -5.839 1.00 0.00 C ATOM 615 O GLU A 44 -2.716 -1.997 -5.365 1.00 0.00 O ATOM 616 CB GLU A 44 -0.621 -2.853 -7.685 1.00 0.00 C ATOM 617 CG GLU A 44 -1.271 -4.131 -7.184 1.00 0.00 C ATOM 618 CD GLU A 44 -0.517 -5.375 -7.612 1.00 0.00 C ATOM 619 OE1 GLU A 44 -0.241 -5.513 -8.823 1.00 0.00 O ATOM 620 OE2 GLU A 44 -0.204 -6.211 -6.739 1.00 0.00 O ATOM 0 H GLU A 44 0.242 -0.590 -8.159 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.368 -1.613 -7.861 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.504 -2.915 -8.767 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.380 -2.774 -7.260 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.329 -4.102 -6.096 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.294 -4.184 -7.557 1.00 0.00 H new ATOM 627 N CYS A 45 -0.732 -0.970 -5.095 1.00 0.00 N ATOM 628 CA CYS A 45 -0.863 -0.858 -3.648 1.00 0.00 C ATOM 629 C CYS A 45 -1.979 0.114 -3.276 1.00 0.00 C ATOM 630 O CYS A 45 -2.698 -0.093 -2.298 1.00 0.00 O ATOM 631 CB CYS A 45 0.458 -0.394 -3.030 1.00 0.00 C ATOM 632 SG CYS A 45 1.874 -1.478 -3.404 1.00 0.00 S ATOM 0 H CYS A 45 0.133 -0.583 -5.471 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.116 -1.842 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.680 0.612 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.338 -0.330 -1.948 1.00 0.00 H new ATOM 0 HG CYS A 45 2.972 -0.782 -3.379 1.00 0.00 H new ATOM 637 N LYS A 46 -2.118 1.175 -4.063 1.00 0.00 N ATOM 638 CA LYS A 46 -3.147 2.179 -3.820 1.00 0.00 C ATOM 639 C LYS A 46 -4.526 1.533 -3.724 1.00 0.00 C ATOM 640 O LYS A 46 -5.151 1.539 -2.664 1.00 0.00 O ATOM 641 CB LYS A 46 -3.140 3.227 -4.935 1.00 0.00 C ATOM 642 CG LYS A 46 -4.354 4.141 -4.919 1.00 0.00 C ATOM 643 CD LYS A 46 -4.063 5.467 -5.602 1.00 0.00 C ATOM 644 CE LYS A 46 -5.059 5.751 -6.715 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.437 6.508 -7.837 1.00 0.00 N ATOM 0 H LYS A 46 -1.530 1.362 -4.875 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.926 2.666 -2.870 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.238 3.833 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.090 2.720 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.188 3.648 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.661 4.321 -3.889 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.098 6.271 -4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.053 5.453 -6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.461 4.810 -7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.898 6.320 -6.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.149 6.682 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.075 7.417 -7.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.652 5.955 -8.236 1.00 0.00 H new ATOM 659 N ALA A 47 -4.993 0.977 -4.836 1.00 0.00 N ATOM 660 CA ALA A 47 -6.295 0.324 -4.876 1.00 0.00 C ATOM 661 C ALA A 47 -6.346 -0.858 -3.913 1.00 0.00 C ATOM 662 O ALA A 47 -7.401 -1.182 -3.366 1.00 0.00 O ATOM 663 CB ALA A 47 -6.614 -0.133 -6.292 1.00 0.00 C ATOM 0 H ALA A 47 -4.488 0.966 -5.722 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.047 1.048 -4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.590 -0.619 -6.306 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.628 0.730 -6.958 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.853 -0.837 -6.627 1.00 0.00 H new ATOM 669 N LYS A 48 -5.201 -1.499 -3.709 1.00 0.00 N ATOM 670 CA LYS A 48 -5.113 -2.645 -2.812 1.00 0.00 C ATOM 671 C LYS A 48 -5.513 -2.256 -1.392 1.00 0.00 C ATOM 672 O LYS A 48 -6.029 -3.078 -0.634 1.00 0.00 O ATOM 673 CB LYS A 48 -3.693 -3.215 -2.815 1.00 0.00 C ATOM 674 CG LYS A 48 -3.520 -4.411 -3.735 1.00 0.00 C ATOM 675 CD LYS A 48 -2.222 -5.149 -3.451 1.00 0.00 C ATOM 676 CE LYS A 48 -2.373 -6.111 -2.283 1.00 0.00 C ATOM 677 NZ LYS A 48 -1.682 -7.405 -2.537 1.00 0.00 N ATOM 0 H LYS A 48 -4.319 -1.244 -4.154 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.804 -3.408 -3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.997 -2.432 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.425 -3.507 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.362 -5.092 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.531 -4.078 -4.773 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.913 -5.699 -4.340 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.433 -4.429 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.967 -5.653 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.431 -6.295 -2.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.809 -8.033 -1.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.087 -7.854 -3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.667 -7.233 -2.688 1.00 0.00 H new ATOM 691 N HIS A 49 -5.273 -0.997 -1.039 1.00 0.00 N ATOM 692 CA HIS A 49 -5.611 -0.498 0.290 1.00 0.00 C ATOM 693 C HIS A 49 -6.990 0.154 0.291 1.00 0.00 C ATOM 694 O HIS A 49 -7.735 0.053 1.267 1.00 0.00 O ATOM 695 CB HIS A 49 -4.558 0.504 0.764 1.00 0.00 C ATOM 696 CG HIS A 49 -4.958 1.254 1.997 1.00 0.00 C ATOM 697 ND1 HIS A 49 -4.911 0.705 3.261 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.412 2.519 2.156 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.321 1.598 4.143 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.631 2.709 3.498 1.00 0.00 N ATOM 0 H HIS A 49 -4.846 -0.304 -1.654 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.630 -1.345 0.976 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.625 -0.026 0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.360 1.217 -0.037 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.607 -0.244 3.481 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.572 3.245 1.372 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.391 1.446 5.210 1.00 0.00 H new ATOM 708 N LEU A 50 -7.322 0.825 -0.806 1.00 0.00 N ATOM 709 CA LEU A 50 -8.612 1.496 -0.931 1.00 0.00 C ATOM 710 C LEU A 50 -9.756 0.489 -0.879 1.00 0.00 C ATOM 711 O LEU A 50 -10.669 0.612 -0.060 1.00 0.00 O ATOM 712 CB LEU A 50 -8.673 2.286 -2.240 1.00 0.00 C ATOM 713 CG LEU A 50 -7.751 3.503 -2.332 1.00 0.00 C ATOM 714 CD1 LEU A 50 -7.963 4.235 -3.648 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.983 4.439 -1.155 1.00 0.00 C ATOM 0 H LEU A 50 -6.717 0.919 -1.622 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.719 2.184 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.433 1.610 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.699 2.620 -2.392 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.718 3.156 -2.295 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.299 5.098 -3.696 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.745 3.563 -4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.998 4.570 -3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.318 5.299 -1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.019 4.779 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.779 3.910 -0.224 1.00 0.00 H new ATOM 727 N LEU A 51 -9.701 -0.508 -1.755 1.00 0.00 N ATOM 728 CA LEU A 51 -10.733 -1.538 -1.808 1.00 0.00 C ATOM 729 C LEU A 51 -10.773 -2.334 -0.507 1.00 0.00 C ATOM 730 O LEU A 51 -11.743 -3.040 -0.231 1.00 0.00 O ATOM 731 CB LEU A 51 -10.482 -2.479 -2.987 1.00 0.00 C ATOM 732 CG LEU A 51 -9.843 -3.827 -2.647 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.807 -4.725 -3.874 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.442 -3.627 -2.088 1.00 0.00 C ATOM 0 H LEU A 51 -8.953 -0.625 -2.438 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.697 -1.047 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.433 -2.666 -3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.841 -1.967 -3.705 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.451 -4.314 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.349 -5.679 -3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.823 -4.895 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.223 -4.245 -4.659 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.003 -4.596 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.824 -3.119 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.494 -3.022 -1.183 1.00 0.00 H new ATOM 746 N GLN A 52 -9.715 -2.214 0.288 1.00 0.00 N ATOM 747 CA GLN A 52 -9.631 -2.922 1.560 1.00 0.00 C ATOM 748 C GLN A 52 -10.235 -2.090 2.686 1.00 0.00 C ATOM 749 O GLN A 52 -10.648 -2.626 3.715 1.00 0.00 O ATOM 750 CB GLN A 52 -8.175 -3.261 1.884 1.00 0.00 C ATOM 751 CG GLN A 52 -7.741 -4.627 1.379 1.00 0.00 C ATOM 752 CD GLN A 52 -7.745 -5.681 2.470 1.00 0.00 C ATOM 753 OE1 GLN A 52 -8.590 -6.576 2.481 1.00 0.00 O ATOM 754 NE2 GLN A 52 -6.797 -5.579 3.395 1.00 0.00 N ATOM 0 H GLN A 52 -8.904 -1.633 0.074 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.200 -3.847 1.471 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.528 -2.500 1.448 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.033 -3.220 2.964 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.405 -4.940 0.574 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.740 -4.552 0.955 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.117 -4.821 3.347 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.749 -6.259 4.154 1.00 0.00 H new ATOM 763 N VAL A 53 -10.283 -0.777 2.485 1.00 0.00 N ATOM 764 CA VAL A 53 -10.838 0.129 3.484 1.00 0.00 C ATOM 765 C VAL A 53 -12.349 0.257 3.331 1.00 0.00 C ATOM 766 O VAL A 53 -13.058 0.565 4.289 1.00 0.00 O ATOM 767 CB VAL A 53 -10.202 1.529 3.386 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.846 2.479 4.384 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.699 1.448 3.607 1.00 0.00 C ATOM 0 H VAL A 53 -9.944 -0.317 1.640 1.00 0.00 H new ATOM 0 HA VAL A 53 -10.610 -0.298 4.461 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.378 1.920 2.384 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.384 3.463 4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.912 2.560 4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.704 2.096 5.395 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.266 2.446 3.534 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.498 1.037 4.596 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.254 0.803 2.849 1.00 0.00 H new