USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 -148:sc= 0.0545 USER MOD Set 1.2: A 23 CYS SG : rot 139:sc= 0.295 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.887 X(o=-0.67,f=-0.3) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.134 X(o=-0.67,f=-0.62) USER MOD Set 2.1: A 16 GLN : amide:sc= -1.25 K(o=-0.88,f=-6.9!) USER MOD Set 2.2: A 30 THR OG1 : rot 170:sc= 0.372 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= -0.0075 (180deg=-0.0677) USER MOD Single : A 38 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.69!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.228 -7.584 -4.641 1.00 0.00 N ATOM 238 CA GLN A 16 6.107 -7.855 -3.843 1.00 0.00 C ATOM 239 C GLN A 16 5.154 -6.676 -3.718 1.00 0.00 C ATOM 240 O GLN A 16 5.448 -5.679 -3.059 1.00 0.00 O ATOM 241 CB GLN A 16 6.573 -8.413 -2.486 1.00 0.00 C ATOM 242 CG GLN A 16 7.954 -7.935 -1.947 1.00 0.00 C ATOM 243 CD GLN A 16 8.038 -6.453 -1.603 1.00 0.00 C ATOM 244 OE1 GLN A 16 7.698 -6.064 -0.503 1.00 0.00 O ATOM 245 NE2 GLN A 16 8.585 -5.641 -2.485 1.00 0.00 N ATOM 0 HA GLN A 16 5.508 -8.618 -4.340 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.817 -8.163 -1.742 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.599 -9.500 -2.561 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.198 -8.513 -1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.716 -8.162 -2.693 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.861 -5.994 -3.401 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.732 -4.659 -2.252 1.00 0.00 H new ATOM 254 N TYR A 17 4.009 -6.823 -4.335 1.00 0.00 N ATOM 255 CA TYR A 17 2.964 -5.817 -4.347 1.00 0.00 C ATOM 256 C TYR A 17 1.624 -6.482 -4.108 1.00 0.00 C ATOM 257 O TYR A 17 1.414 -7.639 -4.513 1.00 0.00 O ATOM 258 CB TYR A 17 2.915 -5.062 -5.702 1.00 0.00 C ATOM 259 CG TYR A 17 4.063 -4.098 -5.985 1.00 0.00 C ATOM 260 CD1 TYR A 17 5.348 -4.554 -6.242 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.847 -2.725 -6.004 1.00 0.00 C ATOM 262 CE1 TYR A 17 6.376 -3.679 -6.506 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.874 -1.841 -6.274 1.00 0.00 C ATOM 264 CZ TYR A 17 6.138 -2.329 -6.522 1.00 0.00 C ATOM 265 OH TYR A 17 7.175 -1.461 -6.802 1.00 0.00 O ATOM 0 H TYR A 17 3.766 -7.665 -4.858 1.00 0.00 H new ATOM 0 HA TYR A 17 3.182 -5.097 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.884 -5.800 -6.503 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.981 -4.503 -5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.545 -5.616 -6.235 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.857 -2.342 -5.804 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.370 -4.055 -6.700 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.687 -0.777 -6.290 1.00 0.00 H new ATOM 0 HH TYR A 17 6.845 -0.538 -6.776 1.00 0.00 H new ATOM 275 N ARG A 18 0.747 -5.783 -3.444 1.00 0.00 N ATOM 276 CA ARG A 18 -0.606 -6.247 -3.193 1.00 0.00 C ATOM 277 C ARG A 18 -1.516 -5.039 -3.219 1.00 0.00 C ATOM 278 O ARG A 18 -1.038 -3.924 -3.064 1.00 0.00 O ATOM 279 CB ARG A 18 -0.732 -6.972 -1.842 1.00 0.00 C ATOM 280 CG ARG A 18 -0.523 -6.094 -0.618 1.00 0.00 C ATOM 281 CD ARG A 18 -0.869 -6.862 0.641 1.00 0.00 C ATOM 282 NE ARG A 18 -0.816 -6.028 1.846 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.891 -5.469 2.436 1.00 0.00 C ATOM 284 NH1 ARG A 18 -3.086 -5.517 1.846 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.763 -4.861 3.607 1.00 0.00 N ATOM 0 H ARG A 18 0.945 -4.862 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.883 -6.969 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.722 -7.425 -1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.007 -7.786 -1.815 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.513 -5.758 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.145 -5.202 -0.691 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.869 -7.285 0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.179 -7.698 0.753 1.00 0.00 H new ATOM 0 HE ARG A 18 0.098 -5.859 2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.191 -5.979 0.943 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.895 -5.092 2.298 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.851 -4.816 4.061 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.577 -4.438 4.054 1.00 0.00 H new ATOM 299 N VAL A 19 -2.790 -5.232 -3.427 1.00 0.00 N ATOM 300 CA VAL A 19 -3.698 -4.101 -3.488 1.00 0.00 C ATOM 301 C VAL A 19 -4.065 -3.587 -2.102 1.00 0.00 C ATOM 302 O VAL A 19 -4.120 -4.346 -1.129 1.00 0.00 O ATOM 303 CB VAL A 19 -4.982 -4.381 -4.321 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.628 -4.721 -5.760 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.826 -5.482 -3.698 1.00 0.00 C ATOM 0 H VAL A 19 -3.226 -6.145 -3.556 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.145 -3.321 -4.011 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.579 -3.469 -4.319 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.541 -4.913 -6.324 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.093 -3.885 -6.210 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.996 -5.609 -5.779 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.714 -5.649 -4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.243 -6.402 -3.646 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.127 -5.185 -2.693 1.00 0.00 H new ATOM 315 N CYS A 20 -4.239 -2.297 -2.016 1.00 0.00 N ATOM 316 CA CYS A 20 -4.663 -1.653 -0.800 1.00 0.00 C ATOM 317 C CYS A 20 -6.172 -1.717 -0.664 1.00 0.00 C ATOM 318 O CYS A 20 -6.883 -1.610 -1.656 1.00 0.00 O ATOM 319 CB CYS A 20 -4.222 -0.190 -0.787 1.00 0.00 C ATOM 320 SG CYS A 20 -4.954 0.773 0.578 1.00 0.00 S ATOM 0 H CYS A 20 -4.089 -1.656 -2.795 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.201 -2.177 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.136 -0.146 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.494 0.273 -1.736 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.128 2.003 0.196 1.00 0.00 H new ATOM 325 N GLU A 21 -6.630 -1.863 0.568 1.00 0.00 N ATOM 326 CA GLU A 21 -8.038 -1.898 0.926 1.00 0.00 C ATOM 327 C GLU A 21 -8.805 -0.679 0.374 1.00 0.00 C ATOM 328 O GLU A 21 -9.673 -0.823 -0.482 1.00 0.00 O ATOM 329 CB GLU A 21 -8.139 -1.938 2.445 1.00 0.00 C ATOM 330 CG GLU A 21 -9.542 -1.948 3.012 1.00 0.00 C ATOM 331 CD GLU A 21 -9.511 -2.003 4.508 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.406 -0.941 5.156 1.00 0.00 O ATOM 333 OE2 GLU A 21 -9.558 -3.122 5.074 1.00 0.00 O ATOM 0 H GLU A 21 -6.012 -1.964 1.373 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.494 -2.784 0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.617 -2.826 2.802 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.611 -1.074 2.848 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.076 -1.055 2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.090 -2.806 2.623 1.00 0.00 H new ATOM 340 N LYS A 22 -8.456 0.510 0.841 1.00 0.00 N ATOM 341 CA LYS A 22 -9.167 1.717 0.435 1.00 0.00 C ATOM 342 C LYS A 22 -8.892 2.123 -0.994 1.00 0.00 C ATOM 343 O LYS A 22 -9.813 2.332 -1.782 1.00 0.00 O ATOM 344 CB LYS A 22 -8.837 2.899 1.340 1.00 0.00 C ATOM 345 CG LYS A 22 -9.338 2.769 2.747 1.00 0.00 C ATOM 346 CD LYS A 22 -9.200 4.080 3.493 1.00 0.00 C ATOM 347 CE LYS A 22 -9.844 3.966 4.863 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.003 5.270 5.530 1.00 0.00 N ATOM 0 H LYS A 22 -7.691 0.667 1.497 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.222 1.459 0.523 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.755 3.030 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.257 3.804 0.901 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.383 2.459 2.738 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.779 1.990 3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.147 4.340 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.671 4.882 2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.821 3.493 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.238 3.313 5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.447 5.132 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.070 5.713 5.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.604 5.887 4.947 1.00 0.00 H new ATOM 362 N CYS A 23 -7.638 2.222 -1.324 1.00 0.00 N ATOM 363 CA CYS A 23 -7.237 2.771 -2.603 1.00 0.00 C ATOM 364 C CYS A 23 -7.453 1.797 -3.762 1.00 0.00 C ATOM 365 O CYS A 23 -7.712 2.216 -4.886 1.00 0.00 O ATOM 366 CB CYS A 23 -5.776 3.199 -2.529 1.00 0.00 C ATOM 367 SG CYS A 23 -5.388 4.237 -1.073 1.00 0.00 S ATOM 0 H CYS A 23 -6.865 1.930 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.871 3.634 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.146 2.309 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.521 3.749 -3.435 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.243 3.876 -0.575 1.00 0.00 H new ATOM 372 N GLY A 24 -7.357 0.495 -3.488 1.00 0.00 N ATOM 373 CA GLY A 24 -7.439 -0.514 -4.551 1.00 0.00 C ATOM 374 C GLY A 24 -6.179 -0.504 -5.406 1.00 0.00 C ATOM 375 O GLY A 24 -6.106 -1.140 -6.449 1.00 0.00 O ATOM 0 H GLY A 24 -7.224 0.115 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.577 -1.502 -4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.310 -0.319 -5.177 1.00 0.00 H new ATOM 379 N LYS A 25 -5.190 0.202 -4.919 1.00 0.00 N ATOM 380 CA LYS A 25 -3.953 0.438 -5.616 1.00 0.00 C ATOM 381 C LYS A 25 -2.912 -0.534 -5.071 1.00 0.00 C ATOM 382 O LYS A 25 -2.787 -0.673 -3.848 1.00 0.00 O ATOM 383 CB LYS A 25 -3.550 1.918 -5.346 1.00 0.00 C ATOM 384 CG LYS A 25 -2.430 2.539 -6.204 1.00 0.00 C ATOM 385 CD LYS A 25 -1.066 1.928 -5.960 1.00 0.00 C ATOM 386 CE LYS A 25 0.036 2.691 -6.682 1.00 0.00 C ATOM 387 NZ LYS A 25 -0.183 2.764 -8.146 1.00 0.00 N ATOM 0 H LYS A 25 -5.225 0.641 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.040 0.280 -6.691 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.442 2.533 -5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.250 1.995 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.686 2.425 -7.257 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.380 3.609 -6.002 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.859 1.918 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.068 0.891 -6.294 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.098 3.701 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.994 2.210 -6.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.644 3.203 -8.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.317 1.805 -8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.030 3.335 -8.342 1.00 0.00 H new ATOM 401 N PRO A 26 -2.213 -1.259 -5.954 1.00 0.00 N ATOM 402 CA PRO A 26 -1.144 -2.175 -5.559 1.00 0.00 C ATOM 403 C PRO A 26 0.077 -1.444 -5.001 1.00 0.00 C ATOM 404 O PRO A 26 0.734 -0.664 -5.697 1.00 0.00 O ATOM 405 CB PRO A 26 -0.788 -2.910 -6.856 1.00 0.00 C ATOM 406 CG PRO A 26 -1.232 -1.999 -7.942 1.00 0.00 C ATOM 407 CD PRO A 26 -2.431 -1.274 -7.417 1.00 0.00 C ATOM 0 HA PRO A 26 -1.464 -2.842 -4.758 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.282 -3.107 -6.918 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.294 -3.874 -6.916 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.441 -1.299 -8.210 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.480 -2.560 -8.843 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.499 -0.265 -7.823 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.357 -1.786 -7.680 1.00 0.00 H new ATOM 415 N LEU A 27 0.351 -1.679 -3.755 1.00 0.00 N ATOM 416 CA LEU A 27 1.486 -1.095 -3.097 1.00 0.00 C ATOM 417 C LEU A 27 2.467 -2.196 -2.805 1.00 0.00 C ATOM 418 O LEU A 27 2.075 -3.374 -2.701 1.00 0.00 O ATOM 419 CB LEU A 27 1.125 -0.379 -1.767 1.00 0.00 C ATOM 420 CG LEU A 27 0.713 -1.264 -0.558 1.00 0.00 C ATOM 421 CD1 LEU A 27 0.788 -0.465 0.716 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.696 -1.803 -0.709 1.00 0.00 C ATOM 0 H LEU A 27 -0.210 -2.287 -3.158 1.00 0.00 H new ATOM 0 HA LEU A 27 1.901 -0.336 -3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.983 0.221 -1.466 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.308 0.313 -1.970 1.00 0.00 H new ATOM 0 HG LEU A 27 1.406 -2.104 -0.522 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.497 -1.094 1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.808 -0.110 0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.113 0.388 0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.946 -2.417 0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.398 -0.972 -0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.759 -2.409 -1.613 1.00 0.00 H new ATOM 434 N ALA A 28 3.708 -1.845 -2.688 1.00 0.00 N ATOM 435 CA ALA A 28 4.716 -2.795 -2.358 1.00 0.00 C ATOM 436 C ALA A 28 4.665 -3.069 -0.881 1.00 0.00 C ATOM 437 O ALA A 28 4.307 -2.184 -0.090 1.00 0.00 O ATOM 438 CB ALA A 28 6.084 -2.271 -2.750 1.00 0.00 C ATOM 0 H ALA A 28 4.049 -0.892 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 28 4.538 -3.720 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.844 -3.008 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.109 -2.086 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.284 -1.342 -2.217 1.00 0.00 H new ATOM 444 N LEU A 29 5.015 -4.270 -0.487 1.00 0.00 N ATOM 445 CA LEU A 29 5.038 -4.607 0.936 1.00 0.00 C ATOM 446 C LEU A 29 6.182 -3.881 1.629 1.00 0.00 C ATOM 447 O LEU A 29 6.173 -3.681 2.831 1.00 0.00 O ATOM 448 CB LEU A 29 5.087 -6.132 1.193 1.00 0.00 C ATOM 449 CG LEU A 29 3.777 -6.937 1.003 1.00 0.00 C ATOM 450 CD1 LEU A 29 2.695 -6.440 1.946 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.289 -6.915 -0.439 1.00 0.00 C ATOM 0 H LEU A 29 5.286 -5.028 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 29 4.097 -4.266 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.842 -6.559 0.533 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.432 -6.289 2.215 1.00 0.00 H new ATOM 0 HG LEU A 29 4.003 -7.975 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.785 -7.020 1.794 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.030 -6.554 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.492 -5.388 1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.368 -7.493 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.099 -5.886 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.049 -7.351 -1.087 1.00 0.00 H new ATOM 463 N THR A 30 7.131 -3.448 0.849 1.00 0.00 N ATOM 464 CA THR A 30 8.235 -2.661 1.310 1.00 0.00 C ATOM 465 C THR A 30 7.857 -1.164 1.414 1.00 0.00 C ATOM 466 O THR A 30 8.663 -0.332 1.859 1.00 0.00 O ATOM 467 CB THR A 30 9.404 -2.859 0.346 1.00 0.00 C ATOM 468 OG1 THR A 30 8.872 -2.971 -0.998 1.00 0.00 O ATOM 469 CG2 THR A 30 10.190 -4.117 0.698 1.00 0.00 C ATOM 0 H THR A 30 7.157 -3.639 -0.153 1.00 0.00 H new ATOM 0 HA THR A 30 8.518 -2.987 2.311 1.00 0.00 H new ATOM 0 HB THR A 30 10.082 -2.009 0.418 1.00 0.00 H new ATOM 0 HG1 THR A 30 9.607 -2.937 -1.645 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.017 -4.237 -0.002 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.582 -4.030 1.711 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.534 -4.985 0.637 1.00 0.00 H new ATOM 477 N ALA A 31 6.625 -0.841 1.031 1.00 0.00 N ATOM 478 CA ALA A 31 6.113 0.526 1.065 1.00 0.00 C ATOM 479 C ALA A 31 4.893 0.622 1.976 1.00 0.00 C ATOM 480 O ALA A 31 4.232 1.671 2.046 1.00 0.00 O ATOM 481 CB ALA A 31 5.735 0.976 -0.340 1.00 0.00 C ATOM 0 H ALA A 31 5.950 -1.524 0.686 1.00 0.00 H new ATOM 0 HA ALA A 31 6.896 1.175 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.354 1.997 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.614 0.939 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.966 0.315 -0.739 1.00 0.00 H new ATOM 487 N ILE A 32 4.592 -0.479 2.671 1.00 0.00 N ATOM 488 CA ILE A 32 3.390 -0.577 3.506 1.00 0.00 C ATOM 489 C ILE A 32 3.320 0.527 4.580 1.00 0.00 C ATOM 490 O ILE A 32 2.271 1.146 4.756 1.00 0.00 O ATOM 491 CB ILE A 32 3.228 -2.005 4.156 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.923 -2.123 4.965 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.418 -2.361 5.038 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.656 -1.969 4.146 1.00 0.00 C ATOM 0 H ILE A 32 5.168 -1.321 2.672 1.00 0.00 H new ATOM 0 HA ILE A 32 2.549 -0.424 2.830 1.00 0.00 H new ATOM 0 HB ILE A 32 3.185 -2.715 3.330 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.904 -3.094 5.460 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.927 -1.366 5.749 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.269 -3.352 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.329 -2.358 4.439 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.509 -1.628 5.840 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.212 -2.066 4.797 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.646 -0.987 3.672 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.623 -2.742 3.379 1.00 0.00 H new ATOM 506 N VAL A 33 4.449 0.810 5.221 1.00 0.00 N ATOM 507 CA VAL A 33 4.494 1.768 6.317 1.00 0.00 C ATOM 508 C VAL A 33 4.094 3.168 5.844 1.00 0.00 C ATOM 509 O VAL A 33 3.065 3.718 6.291 1.00 0.00 O ATOM 510 CB VAL A 33 5.899 1.801 6.991 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.949 2.833 8.108 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.260 0.425 7.534 1.00 0.00 C ATOM 0 H VAL A 33 5.349 0.386 4.998 1.00 0.00 H new ATOM 0 HA VAL A 33 3.771 1.438 7.063 1.00 0.00 H new ATOM 0 HB VAL A 33 6.627 2.085 6.232 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.941 2.833 8.559 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.736 3.821 7.700 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.206 2.585 8.866 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.244 0.465 8.001 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.519 0.120 8.273 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.276 -0.296 6.717 1.00 0.00 H new ATOM 522 N ASP A 34 4.857 3.698 4.913 1.00 0.00 N ATOM 523 CA ASP A 34 4.646 5.035 4.369 1.00 0.00 C ATOM 524 C ASP A 34 3.283 5.159 3.722 1.00 0.00 C ATOM 525 O ASP A 34 2.528 6.103 4.019 1.00 0.00 O ATOM 526 CB ASP A 34 5.747 5.382 3.367 1.00 0.00 C ATOM 527 CG ASP A 34 5.511 6.683 2.631 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.799 7.764 3.175 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.075 6.639 1.469 1.00 0.00 O ATOM 0 H ASP A 34 5.654 3.211 4.503 1.00 0.00 H new ATOM 0 HA ASP A 34 4.687 5.743 5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.700 5.440 3.893 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.833 4.574 2.640 1.00 0.00 H new ATOM 534 N HIS A 35 2.927 4.180 2.880 1.00 0.00 N ATOM 535 CA HIS A 35 1.641 4.227 2.206 1.00 0.00 C ATOM 536 C HIS A 35 0.509 4.265 3.208 1.00 0.00 C ATOM 537 O HIS A 35 -0.307 5.154 3.163 1.00 0.00 O ATOM 538 CB HIS A 35 1.414 3.061 1.197 1.00 0.00 C ATOM 539 CG HIS A 35 0.024 3.090 0.559 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.240 3.669 -0.650 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.173 2.681 1.044 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.534 3.641 -0.908 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.149 3.050 0.141 1.00 0.00 N ATOM 0 H HIS A 35 3.502 3.367 2.658 1.00 0.00 H new ATOM 0 HA HIS A 35 1.652 5.147 1.622 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.170 3.113 0.413 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.553 2.110 1.711 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.466 4.068 -1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.335 2.158 1.975 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.015 4.022 -1.797 1.00 0.00 H new ATOM 551 N LEU A 36 0.482 3.328 4.125 1.00 0.00 N ATOM 552 CA LEU A 36 -0.641 3.218 5.039 1.00 0.00 C ATOM 553 C LEU A 36 -0.689 4.448 5.970 1.00 0.00 C ATOM 554 O LEU A 36 -1.754 4.883 6.381 1.00 0.00 O ATOM 555 CB LEU A 36 -0.559 1.881 5.806 1.00 0.00 C ATOM 556 CG LEU A 36 -1.871 1.249 6.333 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.490 2.030 7.479 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.878 1.068 5.204 1.00 0.00 C ATOM 0 H LEU A 36 1.216 2.633 4.262 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.579 3.210 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.080 1.153 5.152 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.104 2.028 6.659 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.601 0.271 6.731 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.406 1.536 7.803 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.787 2.073 8.311 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.722 3.042 7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.791 0.623 5.599 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.109 2.038 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.456 0.414 4.441 1.00 0.00 H new ATOM 570 N GLU A 37 0.460 5.036 6.236 1.00 0.00 N ATOM 571 CA GLU A 37 0.528 6.227 7.066 1.00 0.00 C ATOM 572 C GLU A 37 0.090 7.491 6.284 1.00 0.00 C ATOM 573 O GLU A 37 -0.438 8.433 6.873 1.00 0.00 O ATOM 574 CB GLU A 37 1.958 6.413 7.596 1.00 0.00 C ATOM 575 CG GLU A 37 2.133 7.552 8.599 1.00 0.00 C ATOM 576 CD GLU A 37 1.343 7.339 9.867 1.00 0.00 C ATOM 577 OE1 GLU A 37 1.833 6.637 10.769 1.00 0.00 O ATOM 578 OE2 GLU A 37 0.220 7.864 9.992 1.00 0.00 O ATOM 0 H GLU A 37 1.362 4.710 5.890 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.159 6.093 7.901 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.279 5.483 8.066 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.623 6.589 6.750 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.190 7.653 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.823 8.489 8.136 1.00 0.00 H new ATOM 585 N ASN A 38 0.271 7.509 4.969 1.00 0.00 N ATOM 586 CA ASN A 38 0.025 8.721 4.223 1.00 0.00 C ATOM 587 C ASN A 38 -1.298 8.673 3.540 1.00 0.00 C ATOM 588 O ASN A 38 -1.985 9.691 3.453 1.00 0.00 O ATOM 589 CB ASN A 38 1.177 8.946 3.201 1.00 0.00 C ATOM 590 CG ASN A 38 1.142 10.275 2.413 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.095 10.850 2.128 1.00 0.00 O ATOM 592 ND2 ASN A 38 2.298 10.755 2.046 1.00 0.00 N ATOM 0 H ASN A 38 0.581 6.712 4.413 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.001 9.562 4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.125 8.890 3.736 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.166 8.124 2.486 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.344 11.623 1.512 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.156 10.262 2.293 1.00 0.00 H new ATOM 599 N HIS A 39 -1.690 7.476 3.185 1.00 0.00 N ATOM 600 CA HIS A 39 -2.760 7.245 2.263 1.00 0.00 C ATOM 601 C HIS A 39 -4.025 8.059 2.473 1.00 0.00 C ATOM 602 O HIS A 39 -4.616 8.060 3.553 1.00 0.00 O ATOM 603 CB HIS A 39 -3.000 5.771 1.969 1.00 0.00 C ATOM 604 CG HIS A 39 -3.871 4.961 2.899 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.506 3.812 2.454 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.191 5.098 4.200 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.209 3.291 3.475 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.012 4.060 4.529 1.00 0.00 N ATOM 0 H HIS A 39 -1.262 6.621 3.539 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.378 7.672 1.336 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.435 5.703 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.026 5.283 1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.859 5.885 4.861 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.824 2.404 3.439 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.414 3.902 5.453 1.00 0.00 H new