USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 20 CYS SG : rot -143:sc= 0.254 USER MOD Set 1.2: A 23 CYS SG : rot 147:sc= 0.279 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.364 X(o=-0.38,f=-0.15) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.545 X(o=-0.38,f=0.051) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.156 F(o=-0.79,f=-0.16) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.448 (180deg=-2.41!) USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= 1 (180deg=0.0406) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.21 X(o=-0.21,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.011 -8.132 -2.804 1.00 0.00 N ATOM 238 CA GLN A 16 5.641 -8.547 -2.998 1.00 0.00 C ATOM 239 C GLN A 16 4.701 -7.360 -3.003 1.00 0.00 C ATOM 240 O GLN A 16 5.045 -6.285 -2.477 1.00 0.00 O ATOM 241 CB GLN A 16 5.245 -9.597 -1.968 1.00 0.00 C ATOM 242 CG GLN A 16 6.134 -10.835 -2.027 1.00 0.00 C ATOM 243 CD GLN A 16 6.122 -11.519 -3.391 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.996 -11.518 -4.064 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.125 -12.095 -3.814 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.559 -9.012 -3.980 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.299 -9.162 -0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.208 -9.890 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.157 -10.552 -1.779 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.807 -11.546 -1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.988 -12.081 -3.271 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.092 -12.586 -4.707 1.00 0.00 H new ATOM 254 N TYR A 17 3.525 -7.549 -3.595 1.00 0.00 N ATOM 255 CA TYR A 17 2.571 -6.469 -3.791 1.00 0.00 C ATOM 256 C TYR A 17 1.178 -6.931 -3.411 1.00 0.00 C ATOM 257 O TYR A 17 0.863 -8.118 -3.507 1.00 0.00 O ATOM 258 CB TYR A 17 2.505 -6.088 -5.285 1.00 0.00 C ATOM 259 CG TYR A 17 3.832 -5.986 -5.995 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.569 -4.816 -5.995 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.342 -7.084 -6.675 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.778 -4.743 -6.659 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.538 -7.022 -7.335 1.00 0.00 C ATOM 264 CZ TYR A 17 6.260 -5.854 -7.324 1.00 0.00 C ATOM 265 OH TYR A 17 7.464 -5.791 -7.992 1.00 0.00 O ATOM 0 H TYR A 17 3.210 -8.452 -3.950 1.00 0.00 H new ATOM 0 HA TYR A 17 2.892 -5.627 -3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.893 -6.827 -5.802 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.992 -5.130 -5.374 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.195 -3.949 -5.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.782 -8.007 -6.683 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.343 -3.823 -6.658 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.913 -7.887 -7.862 1.00 0.00 H new ATOM 0 HH TYR A 17 7.655 -6.659 -8.404 1.00 0.00 H new ATOM 275 N ARG A 18 0.375 -6.024 -2.963 1.00 0.00 N ATOM 276 CA ARG A 18 -1.041 -6.258 -2.780 1.00 0.00 C ATOM 277 C ARG A 18 -1.729 -4.939 -2.946 1.00 0.00 C ATOM 278 O ARG A 18 -1.148 -3.912 -2.632 1.00 0.00 O ATOM 279 CB ARG A 18 -1.409 -6.854 -1.405 1.00 0.00 C ATOM 280 CG ARG A 18 -1.171 -5.941 -0.210 1.00 0.00 C ATOM 281 CD ARG A 18 -1.971 -6.418 0.988 1.00 0.00 C ATOM 282 NE ARG A 18 -3.428 -6.374 0.721 1.00 0.00 N ATOM 283 CZ ARG A 18 -4.396 -6.540 1.632 1.00 0.00 C ATOM 284 NH1 ARG A 18 -4.098 -6.854 2.890 1.00 0.00 N ATOM 285 NH2 ARG A 18 -5.670 -6.428 1.263 1.00 0.00 N ATOM 0 H ARG A 18 0.676 -5.084 -2.707 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.357 -6.997 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.462 -7.136 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.836 -7.770 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.109 -5.924 0.037 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.456 -4.920 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.677 -7.437 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.740 -5.796 1.852 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.719 -6.202 -0.241 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.124 -6.971 3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.844 -6.978 3.575 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.903 -6.217 0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.413 -6.553 1.951 1.00 0.00 H new ATOM 299 N VAL A 19 -2.913 -4.932 -3.448 1.00 0.00 N ATOM 300 CA VAL A 19 -3.620 -3.686 -3.586 1.00 0.00 C ATOM 301 C VAL A 19 -4.230 -3.276 -2.261 1.00 0.00 C ATOM 302 O VAL A 19 -4.673 -4.121 -1.476 1.00 0.00 O ATOM 303 CB VAL A 19 -4.691 -3.694 -4.720 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.033 -3.879 -6.078 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.743 -4.770 -4.493 1.00 0.00 C ATOM 0 H VAL A 19 -3.417 -5.758 -3.770 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.881 -2.944 -3.887 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.194 -2.727 -4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.797 -3.882 -6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.335 -3.062 -6.258 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.494 -4.827 -6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.471 -4.744 -5.304 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.263 -5.748 -4.468 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.249 -4.590 -3.545 1.00 0.00 H new ATOM 315 N CYS A 20 -4.167 -2.006 -1.977 1.00 0.00 N ATOM 316 CA CYS A 20 -4.779 -1.469 -0.789 1.00 0.00 C ATOM 317 C CYS A 20 -6.273 -1.582 -0.961 1.00 0.00 C ATOM 318 O CYS A 20 -6.808 -1.089 -1.943 1.00 0.00 O ATOM 319 CB CYS A 20 -4.397 -0.006 -0.605 1.00 0.00 C ATOM 320 SG CYS A 20 -5.049 0.740 0.928 1.00 0.00 S ATOM 0 H CYS A 20 -3.693 -1.314 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.441 -2.019 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.310 0.079 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.761 0.565 -1.459 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.397 1.971 0.698 1.00 0.00 H new ATOM 325 N GLU A 21 -6.931 -2.217 -0.025 1.00 0.00 N ATOM 326 CA GLU A 21 -8.358 -2.480 -0.115 1.00 0.00 C ATOM 327 C GLU A 21 -9.229 -1.221 -0.288 1.00 0.00 C ATOM 328 O GLU A 21 -10.234 -1.246 -1.002 1.00 0.00 O ATOM 329 CB GLU A 21 -8.835 -3.386 1.047 1.00 0.00 C ATOM 330 CG GLU A 21 -8.272 -3.053 2.451 1.00 0.00 C ATOM 331 CD GLU A 21 -8.573 -1.653 2.935 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.696 -1.394 3.434 1.00 0.00 O ATOM 333 OE2 GLU A 21 -7.699 -0.786 2.821 1.00 0.00 O ATOM 0 H GLU A 21 -6.497 -2.571 0.828 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.502 -3.029 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.923 -3.338 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.572 -4.416 0.808 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.677 -3.766 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.191 -3.194 2.437 1.00 0.00 H new ATOM 340 N LYS A 22 -8.843 -0.138 0.333 1.00 0.00 N ATOM 341 CA LYS A 22 -9.634 1.070 0.272 1.00 0.00 C ATOM 342 C LYS A 22 -9.185 2.032 -0.842 1.00 0.00 C ATOM 343 O LYS A 22 -10.008 2.759 -1.401 1.00 0.00 O ATOM 344 CB LYS A 22 -9.675 1.760 1.645 1.00 0.00 C ATOM 345 CG LYS A 22 -8.328 2.261 2.164 1.00 0.00 C ATOM 346 CD LYS A 22 -8.424 2.893 3.564 1.00 0.00 C ATOM 347 CE LYS A 22 -8.570 1.872 4.723 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.807 1.047 4.679 1.00 0.00 N ATOM 0 H LYS A 22 -7.989 -0.064 0.886 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.649 0.773 0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.361 2.605 1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.089 1.062 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.624 1.430 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.926 2.995 1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.533 3.496 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.277 3.571 3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.707 1.207 4.713 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.545 2.412 5.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.024 0.696 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.599 1.627 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.664 0.241 4.038 1.00 0.00 H new ATOM 362 N CYS A 23 -7.905 2.042 -1.174 1.00 0.00 N ATOM 363 CA CYS A 23 -7.424 2.966 -2.205 1.00 0.00 C ATOM 364 C CYS A 23 -7.376 2.308 -3.583 1.00 0.00 C ATOM 365 O CYS A 23 -7.529 2.976 -4.586 1.00 0.00 O ATOM 366 CB CYS A 23 -6.052 3.529 -1.859 1.00 0.00 C ATOM 367 SG CYS A 23 -5.929 4.282 -0.211 1.00 0.00 S ATOM 0 H CYS A 23 -7.191 1.441 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.141 3.786 -2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.317 2.727 -1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.783 4.277 -2.605 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.735 4.090 0.266 1.00 0.00 H new ATOM 372 N GLY A 24 -7.140 1.000 -3.622 1.00 0.00 N ATOM 373 CA GLY A 24 -7.091 0.278 -4.889 1.00 0.00 C ATOM 374 C GLY A 24 -5.721 0.266 -5.557 1.00 0.00 C ATOM 375 O GLY A 24 -5.569 -0.261 -6.651 1.00 0.00 O ATOM 0 H GLY A 24 -6.981 0.422 -2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.407 -0.751 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.812 0.724 -5.575 1.00 0.00 H new ATOM 379 N LYS A 25 -4.728 0.838 -4.910 1.00 0.00 N ATOM 380 CA LYS A 25 -3.381 0.900 -5.489 1.00 0.00 C ATOM 381 C LYS A 25 -2.536 -0.273 -5.024 1.00 0.00 C ATOM 382 O LYS A 25 -2.656 -0.691 -3.867 1.00 0.00 O ATOM 383 CB LYS A 25 -2.662 2.243 -5.171 1.00 0.00 C ATOM 384 CG LYS A 25 -3.174 3.456 -5.955 1.00 0.00 C ATOM 385 CD LYS A 25 -4.606 3.798 -5.613 1.00 0.00 C ATOM 386 CE LYS A 25 -5.175 4.850 -6.549 1.00 0.00 C ATOM 387 NZ LYS A 25 -6.601 5.114 -6.280 1.00 0.00 N ATOM 0 H LYS A 25 -4.815 1.267 -3.989 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.501 0.842 -6.571 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.765 2.449 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.597 2.123 -5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.538 4.316 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.096 3.254 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.217 2.897 -5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.658 4.159 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.608 5.775 -6.442 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.055 4.520 -7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.126 5.131 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.983 4.365 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.700 6.033 -5.804 1.00 0.00 H new ATOM 401 N PRO A 26 -1.697 -0.842 -5.920 1.00 0.00 N ATOM 402 CA PRO A 26 -0.807 -1.949 -5.579 1.00 0.00 C ATOM 403 C PRO A 26 0.349 -1.471 -4.713 1.00 0.00 C ATOM 404 O PRO A 26 1.156 -0.622 -5.121 1.00 0.00 O ATOM 405 CB PRO A 26 -0.300 -2.448 -6.936 1.00 0.00 C ATOM 406 CG PRO A 26 -0.395 -1.267 -7.840 1.00 0.00 C ATOM 407 CD PRO A 26 -1.555 -0.440 -7.343 1.00 0.00 C ATOM 0 HA PRO A 26 -1.309 -2.728 -5.005 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.726 -2.810 -6.866 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.906 -3.276 -7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.529 -0.689 -7.822 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.555 -1.580 -8.872 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.355 0.627 -7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.464 -0.646 -7.909 1.00 0.00 H new ATOM 415 N LEU A 27 0.407 -1.977 -3.525 1.00 0.00 N ATOM 416 CA LEU A 27 1.396 -1.585 -2.571 1.00 0.00 C ATOM 417 C LEU A 27 2.426 -2.679 -2.446 1.00 0.00 C ATOM 418 O LEU A 27 2.081 -3.843 -2.217 1.00 0.00 O ATOM 419 CB LEU A 27 0.769 -1.387 -1.192 1.00 0.00 C ATOM 420 CG LEU A 27 -0.542 -0.597 -1.103 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.910 -0.406 0.347 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.474 0.736 -1.846 1.00 0.00 C ATOM 0 H LEU A 27 -0.241 -2.686 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 27 1.845 -0.652 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.595 -2.372 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.503 -0.887 -0.560 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.323 -1.173 -1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.842 0.155 0.415 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.037 -1.379 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.117 0.144 0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.428 1.255 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.318 1.351 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.263 0.555 -2.900 1.00 0.00 H new ATOM 434 N ALA A 28 3.655 -2.322 -2.627 1.00 0.00 N ATOM 435 CA ALA A 28 4.754 -3.219 -2.417 1.00 0.00 C ATOM 436 C ALA A 28 5.111 -3.182 -0.955 1.00 0.00 C ATOM 437 O ALA A 28 4.884 -2.175 -0.290 1.00 0.00 O ATOM 438 CB ALA A 28 5.942 -2.783 -3.263 1.00 0.00 C ATOM 0 H ALA A 28 3.932 -1.388 -2.929 1.00 0.00 H new ATOM 0 HA ALA A 28 4.482 -4.233 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.775 -3.467 -3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.662 -2.795 -4.316 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.240 -1.774 -2.979 1.00 0.00 H new ATOM 444 N LEU A 29 5.663 -4.256 -0.458 1.00 0.00 N ATOM 445 CA LEU A 29 6.069 -4.371 0.959 1.00 0.00 C ATOM 446 C LEU A 29 7.051 -3.271 1.407 1.00 0.00 C ATOM 447 O LEU A 29 7.128 -2.935 2.583 1.00 0.00 O ATOM 448 CB LEU A 29 6.624 -5.767 1.244 1.00 0.00 C ATOM 449 CG LEU A 29 5.604 -6.885 1.587 1.00 0.00 C ATOM 450 CD1 LEU A 29 4.386 -6.872 0.669 1.00 0.00 C ATOM 451 CD2 LEU A 29 6.285 -8.221 1.474 1.00 0.00 C ATOM 0 H LEU A 29 5.854 -5.093 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 29 5.169 -4.220 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.194 -6.087 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.327 -5.687 2.073 1.00 0.00 H new ATOM 0 HG LEU A 29 5.252 -6.705 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.706 -7.675 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.874 -5.914 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.706 -7.018 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.575 -9.013 1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.651 -8.358 0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.123 -8.262 2.170 1.00 0.00 H new ATOM 463 N THR A 30 7.774 -2.705 0.483 1.00 0.00 N ATOM 464 CA THR A 30 8.672 -1.623 0.793 1.00 0.00 C ATOM 465 C THR A 30 7.886 -0.305 1.012 1.00 0.00 C ATOM 466 O THR A 30 8.289 0.550 1.797 1.00 0.00 O ATOM 467 CB THR A 30 9.668 -1.449 -0.364 1.00 0.00 C ATOM 468 OG1 THR A 30 10.216 -2.736 -0.691 1.00 0.00 O ATOM 469 CG2 THR A 30 10.804 -0.507 0.027 1.00 0.00 C ATOM 0 H THR A 30 7.760 -2.976 -0.500 1.00 0.00 H new ATOM 0 HA THR A 30 9.208 -1.859 1.712 1.00 0.00 H new ATOM 0 HB THR A 30 9.146 -1.020 -1.219 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.853 -2.642 -1.430 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.494 -0.402 -0.810 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.394 0.470 0.284 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.336 -0.915 0.886 1.00 0.00 H new ATOM 477 N ALA A 31 6.735 -0.190 0.364 1.00 0.00 N ATOM 478 CA ALA A 31 5.958 1.044 0.382 1.00 0.00 C ATOM 479 C ALA A 31 4.695 0.922 1.233 1.00 0.00 C ATOM 480 O ALA A 31 3.954 1.895 1.398 1.00 0.00 O ATOM 481 CB ALA A 31 5.594 1.444 -1.039 1.00 0.00 C ATOM 0 H ALA A 31 6.316 -0.941 -0.184 1.00 0.00 H new ATOM 0 HA ALA A 31 6.579 1.816 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.014 2.366 -1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.504 1.600 -1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.003 0.653 -1.500 1.00 0.00 H new ATOM 487 N ILE A 32 4.446 -0.268 1.775 1.00 0.00 N ATOM 488 CA ILE A 32 3.248 -0.507 2.586 1.00 0.00 C ATOM 489 C ILE A 32 3.211 0.429 3.793 1.00 0.00 C ATOM 490 O ILE A 32 2.188 1.035 4.075 1.00 0.00 O ATOM 491 CB ILE A 32 3.096 -2.017 3.039 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.838 -2.244 3.900 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.316 -2.513 3.790 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.534 -1.959 3.199 1.00 0.00 C ATOM 0 H ILE A 32 5.053 -1.081 1.670 1.00 0.00 H new ATOM 0 HA ILE A 32 2.394 -0.289 1.945 1.00 0.00 H new ATOM 0 HB ILE A 32 2.995 -2.591 2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.831 -3.278 4.244 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.903 -1.614 4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.166 -3.553 4.081 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.194 -2.438 3.148 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.466 -1.905 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.295 -2.146 3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.513 -0.917 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.440 -2.607 2.328 1.00 0.00 H new ATOM 506 N VAL A 33 4.350 0.605 4.426 1.00 0.00 N ATOM 507 CA VAL A 33 4.452 1.414 5.617 1.00 0.00 C ATOM 508 C VAL A 33 4.147 2.900 5.368 1.00 0.00 C ATOM 509 O VAL A 33 3.275 3.469 6.025 1.00 0.00 O ATOM 510 CB VAL A 33 5.810 1.211 6.345 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.863 -0.184 6.955 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.983 1.391 5.382 1.00 0.00 C ATOM 0 H VAL A 33 5.232 0.190 4.127 1.00 0.00 H new ATOM 0 HA VAL A 33 3.670 1.058 6.288 1.00 0.00 H new ATOM 0 HB VAL A 33 5.890 1.962 7.131 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.817 -0.322 7.464 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.049 -0.299 7.671 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.761 -0.930 6.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.920 1.243 5.919 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.907 0.661 4.576 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.959 2.397 4.964 1.00 0.00 H new ATOM 522 N ASP A 34 4.793 3.496 4.381 1.00 0.00 N ATOM 523 CA ASP A 34 4.600 4.916 4.102 1.00 0.00 C ATOM 524 C ASP A 34 3.229 5.174 3.505 1.00 0.00 C ATOM 525 O ASP A 34 2.574 6.206 3.809 1.00 0.00 O ATOM 526 CB ASP A 34 5.714 5.488 3.209 1.00 0.00 C ATOM 527 CG ASP A 34 5.799 4.857 1.834 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.473 3.825 1.692 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.226 5.410 0.871 1.00 0.00 O ATOM 0 H ASP A 34 5.452 3.026 3.761 1.00 0.00 H new ATOM 0 HA ASP A 34 4.657 5.441 5.056 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.556 6.560 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.671 5.359 3.715 1.00 0.00 H new ATOM 534 N HIS A 35 2.760 4.251 2.678 1.00 0.00 N ATOM 535 CA HIS A 35 1.436 4.379 2.137 1.00 0.00 C ATOM 536 C HIS A 35 0.412 4.301 3.258 1.00 0.00 C ATOM 537 O HIS A 35 -0.418 5.172 3.379 1.00 0.00 O ATOM 538 CB HIS A 35 1.131 3.344 1.019 1.00 0.00 C ATOM 539 CG HIS A 35 -0.300 3.405 0.547 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.726 4.114 -0.540 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.398 2.883 1.100 1.00 0.00 C ATOM 542 CE1 HIS A 35 -2.043 4.039 -0.634 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.481 3.287 0.393 1.00 0.00 N ATOM 0 H HIS A 35 3.274 3.423 2.377 1.00 0.00 H new ATOM 0 HA HIS A 35 1.373 5.356 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.796 3.521 0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.345 2.341 1.389 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.120 4.624 -1.182 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.419 2.243 1.970 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.656 4.498 -1.396 1.00 0.00 H new ATOM 551 N LEU A 36 0.499 3.270 4.086 1.00 0.00 N ATOM 552 CA LEU A 36 -0.461 3.062 5.171 1.00 0.00 C ATOM 553 C LEU A 36 -0.470 4.269 6.112 1.00 0.00 C ATOM 554 O LEU A 36 -1.527 4.701 6.569 1.00 0.00 O ATOM 555 CB LEU A 36 -0.162 1.722 5.904 1.00 0.00 C ATOM 556 CG LEU A 36 -1.156 1.216 6.978 1.00 0.00 C ATOM 557 CD1 LEU A 36 -0.919 -0.262 7.226 1.00 0.00 C ATOM 558 CD2 LEU A 36 -0.986 1.958 8.297 1.00 0.00 C ATOM 0 H LEU A 36 1.228 2.558 4.030 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.467 2.979 4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.073 0.944 5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.815 1.817 6.378 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.165 1.394 6.605 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.618 -0.621 7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.071 -0.815 6.299 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.102 -0.413 7.575 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.701 1.575 9.025 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.027 1.809 8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.162 3.022 8.141 1.00 0.00 H new ATOM 570 N GLU A 37 0.684 4.833 6.353 1.00 0.00 N ATOM 571 CA GLU A 37 0.778 6.017 7.179 1.00 0.00 C ATOM 572 C GLU A 37 0.165 7.262 6.533 1.00 0.00 C ATOM 573 O GLU A 37 -0.529 8.022 7.203 1.00 0.00 O ATOM 574 CB GLU A 37 2.221 6.299 7.594 1.00 0.00 C ATOM 575 CG GLU A 37 2.756 5.339 8.632 1.00 0.00 C ATOM 576 CD GLU A 37 1.938 5.384 9.895 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.035 6.381 10.644 1.00 0.00 O ATOM 578 OE2 GLU A 37 1.185 4.442 10.167 1.00 0.00 O ATOM 0 H GLU A 37 1.575 4.494 5.991 1.00 0.00 H new ATOM 0 HA GLU A 37 0.187 5.796 8.068 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.858 6.256 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.285 7.315 7.985 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.751 4.326 8.230 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.793 5.587 8.859 1.00 0.00 H new ATOM 585 N ASN A 38 0.339 7.449 5.227 1.00 0.00 N ATOM 586 CA ASN A 38 -0.042 8.706 4.635 1.00 0.00 C ATOM 587 C ASN A 38 -1.351 8.617 3.925 1.00 0.00 C ATOM 588 O ASN A 38 -1.928 9.631 3.532 1.00 0.00 O ATOM 589 CB ASN A 38 1.093 9.242 3.735 1.00 0.00 C ATOM 590 CG ASN A 38 0.751 10.518 2.967 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.295 10.465 1.819 1.00 0.00 O ATOM 592 ND2 ASN A 38 0.944 11.651 3.582 1.00 0.00 N ATOM 0 H ASN A 38 0.731 6.762 4.583 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.193 9.430 5.436 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.970 9.431 4.354 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.368 8.467 3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.717 12.529 3.116 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.322 11.659 4.529 1.00 0.00 H new ATOM 599 N HIS A 39 -1.879 7.435 3.826 1.00 0.00 N ATOM 600 CA HIS A 39 -3.064 7.285 3.063 1.00 0.00 C ATOM 601 C HIS A 39 -4.278 7.856 3.790 1.00 0.00 C ATOM 602 O HIS A 39 -4.276 7.942 5.026 1.00 0.00 O ATOM 603 CB HIS A 39 -3.294 5.851 2.552 1.00 0.00 C ATOM 604 CG HIS A 39 -3.905 4.825 3.510 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.464 3.637 3.053 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.023 4.802 4.848 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.911 2.950 4.106 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.638 3.644 5.185 1.00 0.00 N ATOM 0 H HIS A 39 -1.514 6.584 4.255 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.920 7.881 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.938 5.911 1.675 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.333 5.460 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.688 5.568 5.531 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.409 1.992 4.075 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.857 3.354 6.138 1.00 0.00 H new