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= 0.489 USER MOD Set 1.2: A 23 CYS SG : rot 140:sc= 0.308 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.793 X(o=-0.23,f=-0.46) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.235 X(o=-0.23,f=-0.026) USER MOD Single : A 16 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.13) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.0815 (180deg=-0.42) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.444 -8.145 -1.980 1.00 0.00 N ATOM 238 CA GLN A 16 5.324 -8.506 -2.808 1.00 0.00 C ATOM 239 C GLN A 16 4.448 -7.301 -3.046 1.00 0.00 C ATOM 240 O GLN A 16 4.593 -6.271 -2.361 1.00 0.00 O ATOM 241 CB GLN A 16 4.519 -9.636 -2.165 1.00 0.00 C ATOM 242 CG GLN A 16 5.279 -10.948 -2.039 1.00 0.00 C ATOM 243 CD GLN A 16 5.706 -11.502 -3.386 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.967 -12.250 -4.024 1.00 0.00 O ATOM 245 NE2 GLN A 16 6.888 -11.149 -3.829 1.00 0.00 N ATOM 0 HA GLN A 16 5.700 -8.862 -3.767 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.197 -9.319 -1.173 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.618 -9.806 -2.754 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.160 -10.796 -1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.652 -11.680 -1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.476 -10.527 -3.274 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.220 -11.496 -4.729 1.00 0.00 H new ATOM 254 N TYR A 17 3.583 -7.413 -4.018 1.00 0.00 N ATOM 255 CA TYR A 17 2.685 -6.350 -4.387 1.00 0.00 C ATOM 256 C TYR A 17 1.274 -6.764 -4.036 1.00 0.00 C ATOM 257 O TYR A 17 0.794 -7.803 -4.505 1.00 0.00 O ATOM 258 CB TYR A 17 2.774 -6.086 -5.897 1.00 0.00 C ATOM 259 CG TYR A 17 4.182 -5.885 -6.400 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.791 -4.643 -6.356 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.906 -6.954 -6.911 1.00 0.00 C ATOM 262 CE1 TYR A 17 6.085 -4.474 -6.806 1.00 0.00 C ATOM 263 CE2 TYR A 17 6.191 -6.793 -7.360 1.00 0.00 C ATOM 264 CZ TYR A 17 6.777 -5.554 -7.308 1.00 0.00 C ATOM 265 OH TYR A 17 8.065 -5.395 -7.749 1.00 0.00 O ATOM 0 H TYR A 17 3.480 -8.256 -4.584 1.00 0.00 H new ATOM 0 HA TYR A 17 2.957 -5.441 -3.851 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.324 -6.924 -6.430 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.183 -5.202 -6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.247 -3.796 -5.965 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.448 -7.931 -6.956 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.552 -3.501 -6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.739 -7.637 -7.752 1.00 0.00 H new ATOM 0 HH TYR A 17 8.409 -6.254 -8.071 1.00 0.00 H new ATOM 275 N ARG A 18 0.626 -5.996 -3.212 1.00 0.00 N ATOM 276 CA ARG A 18 -0.738 -6.280 -2.831 1.00 0.00 C ATOM 277 C ARG A 18 -1.562 -5.026 -3.014 1.00 0.00 C ATOM 278 O ARG A 18 -1.032 -3.934 -2.911 1.00 0.00 O ATOM 279 CB ARG A 18 -0.827 -6.763 -1.376 1.00 0.00 C ATOM 280 CG ARG A 18 -0.550 -5.708 -0.293 1.00 0.00 C ATOM 281 CD ARG A 18 -0.861 -6.304 1.074 1.00 0.00 C ATOM 282 NE ARG A 18 -0.819 -5.321 2.164 1.00 0.00 N ATOM 283 CZ ARG A 18 -1.901 -4.860 2.831 1.00 0.00 C ATOM 284 NH1 ARG A 18 -3.133 -5.178 2.433 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.739 -4.075 3.884 1.00 0.00 N ATOM 0 H ARG A 18 1.019 -5.158 -2.783 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.122 -7.080 -3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.824 -7.170 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.122 -7.583 -1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.491 -5.389 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.162 -4.823 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.850 -6.762 1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.147 -7.100 1.286 1.00 0.00 H new ATOM 0 HE ARG A 18 0.094 -4.959 2.438 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.267 -5.775 1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.941 -4.824 2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.800 -3.820 4.190 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.553 -3.725 4.390 1.00 0.00 H new ATOM 299 N VAL A 19 -2.830 -5.156 -3.296 1.00 0.00 N ATOM 300 CA VAL A 19 -3.652 -3.974 -3.477 1.00 0.00 C ATOM 301 C VAL A 19 -4.211 -3.476 -2.152 1.00 0.00 C ATOM 302 O VAL A 19 -4.687 -4.257 -1.325 1.00 0.00 O ATOM 303 CB VAL A 19 -4.786 -4.140 -4.537 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.197 -4.381 -5.917 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.752 -5.261 -4.168 1.00 0.00 C ATOM 0 H VAL A 19 -3.316 -6.046 -3.405 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.980 -3.217 -3.880 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.354 -3.210 -4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.003 -4.494 -6.642 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.572 -3.534 -6.199 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.593 -5.288 -5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.525 -5.342 -4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.208 -6.203 -4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.215 -5.041 -3.206 1.00 0.00 H new ATOM 315 N CYS A 20 -4.089 -2.196 -1.927 1.00 0.00 N ATOM 316 CA CYS A 20 -4.613 -1.569 -0.736 1.00 0.00 C ATOM 317 C CYS A 20 -6.129 -1.653 -0.707 1.00 0.00 C ATOM 318 O CYS A 20 -6.778 -1.456 -1.733 1.00 0.00 O ATOM 319 CB CYS A 20 -4.187 -0.107 -0.646 1.00 0.00 C ATOM 320 SG CYS A 20 -5.029 0.795 0.706 1.00 0.00 S ATOM 0 H CYS A 20 -3.622 -1.552 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.205 -2.107 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.109 -0.056 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.399 0.388 -1.594 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.185 2.040 0.366 1.00 0.00 H new ATOM 325 N GLU A 21 -6.667 -1.922 0.476 1.00 0.00 N ATOM 326 CA GLU A 21 -8.101 -2.055 0.713 1.00 0.00 C ATOM 327 C GLU A 21 -8.880 -0.844 0.208 1.00 0.00 C ATOM 328 O GLU A 21 -9.853 -0.982 -0.510 1.00 0.00 O ATOM 329 CB GLU A 21 -8.366 -2.164 2.209 1.00 0.00 C ATOM 330 CG GLU A 21 -7.634 -3.272 2.926 1.00 0.00 C ATOM 331 CD GLU A 21 -7.977 -3.280 4.390 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.066 -3.760 4.742 1.00 0.00 O ATOM 333 OE2 GLU A 21 -7.188 -2.755 5.209 1.00 0.00 O ATOM 0 H GLU A 21 -6.106 -2.057 1.317 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.428 -2.946 0.177 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.099 -1.216 2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.436 -2.304 2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.895 -4.233 2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.559 -3.144 2.801 1.00 0.00 H new ATOM 340 N LYS A 22 -8.425 0.328 0.580 1.00 0.00 N ATOM 341 CA LYS A 22 -9.179 1.543 0.320 1.00 0.00 C ATOM 342 C LYS A 22 -8.863 2.141 -1.037 1.00 0.00 C ATOM 343 O LYS A 22 -9.751 2.397 -1.838 1.00 0.00 O ATOM 344 CB LYS A 22 -8.875 2.568 1.413 1.00 0.00 C ATOM 345 CG LYS A 22 -9.022 2.004 2.807 1.00 0.00 C ATOM 346 CD LYS A 22 -8.795 3.046 3.878 1.00 0.00 C ATOM 347 CE LYS A 22 -8.896 2.414 5.262 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.181 1.692 5.467 1.00 0.00 N ATOM 0 H LYS A 22 -7.538 0.472 1.063 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.237 1.282 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.859 2.940 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.544 3.421 1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.020 1.581 2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.313 1.188 2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.813 3.501 3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.531 3.844 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.067 1.720 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.794 3.190 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.307 1.487 6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.969 2.283 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.167 0.800 4.932 1.00 0.00 H new ATOM 362 N CYS A 23 -7.597 2.327 -1.295 1.00 0.00 N ATOM 363 CA CYS A 23 -7.154 3.029 -2.487 1.00 0.00 C ATOM 364 C CYS A 23 -7.191 2.143 -3.736 1.00 0.00 C ATOM 365 O CYS A 23 -7.152 2.645 -4.856 1.00 0.00 O ATOM 366 CB CYS A 23 -5.744 3.551 -2.254 1.00 0.00 C ATOM 367 SG CYS A 23 -5.537 4.379 -0.637 1.00 0.00 S ATOM 0 H CYS A 23 -6.840 2.001 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.841 3.855 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.041 2.721 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.488 4.252 -3.049 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.385 4.056 -0.129 1.00 0.00 H new ATOM 372 N GLY A 24 -7.240 0.819 -3.536 1.00 0.00 N ATOM 373 CA GLY A 24 -7.247 -0.132 -4.653 1.00 0.00 C ATOM 374 C GLY A 24 -5.946 -0.118 -5.434 1.00 0.00 C ATOM 375 O GLY A 24 -5.880 -0.570 -6.566 1.00 0.00 O ATOM 0 H GLY A 24 -7.275 0.384 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.427 -1.137 -4.270 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.073 0.106 -5.324 1.00 0.00 H new ATOM 379 N LYS A 25 -4.921 0.416 -4.827 1.00 0.00 N ATOM 380 CA LYS A 25 -3.649 0.547 -5.464 1.00 0.00 C ATOM 381 C LYS A 25 -2.717 -0.571 -5.109 1.00 0.00 C ATOM 382 O LYS A 25 -2.708 -1.027 -3.960 1.00 0.00 O ATOM 383 CB LYS A 25 -3.026 1.855 -5.112 1.00 0.00 C ATOM 384 CG LYS A 25 -3.684 3.012 -5.803 1.00 0.00 C ATOM 385 CD LYS A 25 -3.188 4.253 -5.199 1.00 0.00 C ATOM 386 CE LYS A 25 -3.899 5.487 -5.738 1.00 0.00 C ATOM 387 NZ LYS A 25 -3.555 5.768 -7.143 1.00 0.00 N ATOM 0 H LYS A 25 -4.950 0.773 -3.872 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.824 0.501 -6.539 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.082 2.001 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.969 1.832 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.461 2.994 -6.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.767 2.948 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.319 4.205 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.118 4.343 -5.387 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.977 5.348 -5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.639 6.349 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.064 6.617 -7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.531 5.928 -7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.827 4.958 -7.736 1.00 0.00 H new ATOM 401 N PRO A 26 -1.941 -1.032 -6.077 1.00 0.00 N ATOM 402 CA PRO A 26 -0.933 -2.058 -5.868 1.00 0.00 C ATOM 403 C PRO A 26 0.256 -1.487 -5.094 1.00 0.00 C ATOM 404 O PRO A 26 0.904 -0.526 -5.522 1.00 0.00 O ATOM 405 CB PRO A 26 -0.520 -2.456 -7.283 1.00 0.00 C ATOM 406 CG PRO A 26 -0.806 -1.249 -8.107 1.00 0.00 C ATOM 407 CD PRO A 26 -1.981 -0.571 -7.474 1.00 0.00 C ATOM 0 HA PRO A 26 -1.299 -2.903 -5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.535 -2.726 -7.328 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.085 -3.319 -7.634 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.057 -0.584 -8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.027 -1.526 -9.138 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.900 0.514 -7.540 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.915 -0.851 -7.961 1.00 0.00 H new ATOM 415 N LEU A 27 0.497 -2.045 -3.963 1.00 0.00 N ATOM 416 CA LEU A 27 1.524 -1.604 -3.082 1.00 0.00 C ATOM 417 C LEU A 27 2.587 -2.640 -2.900 1.00 0.00 C ATOM 418 O LEU A 27 2.290 -3.809 -2.629 1.00 0.00 O ATOM 419 CB LEU A 27 0.929 -1.262 -1.718 1.00 0.00 C ATOM 420 CG LEU A 27 0.653 0.206 -1.429 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.951 0.966 -1.449 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.340 0.802 -2.418 1.00 0.00 C ATOM 0 H LEU A 27 -0.029 -2.845 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 27 1.978 -0.721 -3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.007 -1.809 -1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.606 -1.636 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 27 0.199 0.285 -0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.759 2.019 -1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.620 0.563 -0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.415 0.867 -2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.509 1.851 -2.176 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.061 0.723 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.283 0.259 -2.358 1.00 0.00 H new ATOM 434 N ALA A 28 3.807 -2.222 -3.050 1.00 0.00 N ATOM 435 CA ALA A 28 4.926 -3.049 -2.756 1.00 0.00 C ATOM 436 C ALA A 28 5.180 -2.928 -1.271 1.00 0.00 C ATOM 437 O ALA A 28 5.178 -1.817 -0.737 1.00 0.00 O ATOM 438 CB ALA A 28 6.148 -2.600 -3.546 1.00 0.00 C ATOM 0 H ALA A 28 4.051 -1.289 -3.383 1.00 0.00 H new ATOM 0 HA ALA A 28 4.727 -4.084 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.993 -3.245 -3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.934 -2.662 -4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.392 -1.570 -3.284 1.00 0.00 H new ATOM 444 N LEU A 29 5.386 -4.047 -0.611 1.00 0.00 N ATOM 445 CA LEU A 29 5.578 -4.101 0.855 1.00 0.00 C ATOM 446 C LEU A 29 6.617 -3.088 1.396 1.00 0.00 C ATOM 447 O LEU A 29 6.460 -2.567 2.491 1.00 0.00 O ATOM 448 CB LEU A 29 5.932 -5.522 1.306 1.00 0.00 C ATOM 449 CG LEU A 29 4.892 -6.610 0.996 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.377 -7.961 1.481 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.539 -6.274 1.619 1.00 0.00 C ATOM 0 H LEU A 29 5.428 -4.960 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 29 4.621 -3.807 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.875 -5.805 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.103 -5.508 2.382 1.00 0.00 H new ATOM 0 HG LEU A 29 4.763 -6.652 -0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.628 -8.720 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.312 -8.213 0.981 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.540 -7.924 2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.824 -7.062 1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.646 -6.194 2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.180 -5.326 1.219 1.00 0.00 H new ATOM 463 N THR A 30 7.618 -2.761 0.599 1.00 0.00 N ATOM 464 CA THR A 30 8.675 -1.857 1.030 1.00 0.00 C ATOM 465 C THR A 30 8.142 -0.402 1.226 1.00 0.00 C ATOM 466 O THR A 30 8.721 0.380 1.990 1.00 0.00 O ATOM 467 CB THR A 30 9.892 -1.896 0.030 1.00 0.00 C ATOM 468 OG1 THR A 30 11.036 -1.192 0.551 1.00 0.00 O ATOM 469 CG2 THR A 30 9.519 -1.310 -1.329 1.00 0.00 C ATOM 0 H THR A 30 7.723 -3.108 -0.354 1.00 0.00 H new ATOM 0 HA THR A 30 9.030 -2.202 2.001 1.00 0.00 H new ATOM 0 HB THR A 30 10.153 -2.947 -0.094 1.00 0.00 H new ATOM 0 HG1 THR A 30 11.771 -1.239 -0.095 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.382 -1.353 -1.993 1.00 0.00 H new ATOM 0 HG22 THR A 30 8.700 -1.885 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.208 -0.273 -1.205 1.00 0.00 H new ATOM 477 N ALA A 31 7.019 -0.071 0.581 1.00 0.00 N ATOM 478 CA ALA A 31 6.448 1.269 0.663 1.00 0.00 C ATOM 479 C ALA A 31 5.041 1.230 1.261 1.00 0.00 C ATOM 480 O ALA A 31 4.405 2.268 1.472 1.00 0.00 O ATOM 481 CB ALA A 31 6.412 1.893 -0.722 1.00 0.00 C ATOM 0 H ALA A 31 6.489 -0.717 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 31 7.075 1.874 1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.985 2.894 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.425 1.955 -1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.800 1.278 -1.382 1.00 0.00 H new ATOM 487 N ILE A 32 4.576 0.031 1.581 1.00 0.00 N ATOM 488 CA ILE A 32 3.212 -0.165 2.053 1.00 0.00 C ATOM 489 C ILE A 32 3.029 0.500 3.435 1.00 0.00 C ATOM 490 O ILE A 32 1.977 1.062 3.722 1.00 0.00 O ATOM 491 CB ILE A 32 2.835 -1.709 2.067 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.304 -1.980 1.881 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.363 -2.432 3.305 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.375 -1.417 2.934 1.00 0.00 C ATOM 0 H ILE A 32 5.127 -0.826 1.522 1.00 0.00 H new ATOM 0 HA ILE A 32 2.521 0.319 1.363 1.00 0.00 H new ATOM 0 HB ILE A 32 3.340 -2.124 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.004 -1.577 0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.153 -3.059 1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.077 -3.483 3.262 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.450 -2.353 3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.940 -1.977 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.655 -1.676 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.631 -1.837 3.907 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.479 -0.332 2.968 1.00 0.00 H new ATOM 506 N VAL A 33 4.088 0.498 4.237 1.00 0.00 N ATOM 507 CA VAL A 33 4.045 1.059 5.584 1.00 0.00 C ATOM 508 C VAL A 33 3.759 2.557 5.537 1.00 0.00 C ATOM 509 O VAL A 33 2.743 3.023 6.081 1.00 0.00 O ATOM 510 CB VAL A 33 5.362 0.807 6.357 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.265 1.325 7.783 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.722 -0.668 6.348 1.00 0.00 C ATOM 0 H VAL A 33 4.995 0.111 3.975 1.00 0.00 H new ATOM 0 HA VAL A 33 3.238 0.553 6.113 1.00 0.00 H new ATOM 0 HB VAL A 33 6.156 1.355 5.850 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.204 1.135 8.304 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.069 2.397 7.768 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.453 0.815 8.301 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.651 -0.819 6.898 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.924 -1.240 6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.850 -1.005 5.319 1.00 0.00 H new ATOM 522 N ASP A 34 4.621 3.303 4.841 1.00 0.00 N ATOM 523 CA ASP A 34 4.443 4.751 4.725 1.00 0.00 C ATOM 524 C ASP A 34 3.152 5.065 3.995 1.00 0.00 C ATOM 525 O ASP A 34 2.477 6.072 4.301 1.00 0.00 O ATOM 526 CB ASP A 34 5.648 5.472 4.074 1.00 0.00 C ATOM 527 CG ASP A 34 5.897 5.120 2.628 1.00 0.00 C ATOM 528 OD1 ASP A 34 5.317 5.775 1.726 1.00 0.00 O ATOM 529 OD2 ASP A 34 6.718 4.219 2.364 1.00 0.00 O ATOM 0 H ASP A 34 5.439 2.934 4.355 1.00 0.00 H new ATOM 0 HA ASP A 34 4.383 5.142 5.741 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.492 6.548 4.149 1.00 0.00 H new ATOM 0 HB3 ASP A 34 6.545 5.240 4.648 1.00 0.00 H new ATOM 534 N HIS A 35 2.785 4.190 3.048 1.00 0.00 N ATOM 535 CA HIS A 35 1.502 4.294 2.393 1.00 0.00 C ATOM 536 C HIS A 35 0.398 4.271 3.440 1.00 0.00 C ATOM 537 O HIS A 35 -0.394 5.170 3.496 1.00 0.00 O ATOM 538 CB HIS A 35 1.281 3.171 1.343 1.00 0.00 C ATOM 539 CG HIS A 35 -0.094 3.196 0.722 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.379 3.790 -0.472 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.265 2.763 1.212 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.678 3.746 -0.698 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.257 3.122 0.351 1.00 0.00 N ATOM 0 H HIS A 35 3.364 3.413 2.730 1.00 0.00 H new ATOM 0 HA HIS A 35 1.478 5.239 1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.029 3.267 0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.440 2.203 1.818 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.310 4.207 -1.098 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.399 2.220 2.136 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.187 4.138 -1.566 1.00 0.00 H new ATOM 551 N LEU A 36 0.376 3.247 4.277 1.00 0.00 N ATOM 552 CA LEU A 36 -0.656 3.115 5.305 1.00 0.00 C ATOM 553 C LEU A 36 -0.688 4.336 6.215 1.00 0.00 C ATOM 554 O LEU A 36 -1.756 4.803 6.597 1.00 0.00 O ATOM 555 CB LEU A 36 -0.472 1.837 6.129 1.00 0.00 C ATOM 556 CG LEU A 36 -0.664 0.527 5.408 1.00 0.00 C ATOM 557 CD1 LEU A 36 -0.390 -0.629 6.357 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.077 0.427 4.836 1.00 0.00 C ATOM 0 H LEU A 36 1.060 2.491 4.269 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.614 3.047 4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.533 1.848 6.552 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.170 1.869 6.966 1.00 0.00 H new ATOM 0 HG LEU A 36 0.040 0.478 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.530 -1.573 5.831 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.635 -0.566 6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.078 -0.578 7.201 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.194 -0.526 4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.803 0.492 5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.244 1.243 4.133 1.00 0.00 H new ATOM 570 N GLU A 37 0.472 4.871 6.502 1.00 0.00 N ATOM 571 CA GLU A 37 0.591 6.050 7.338 1.00 0.00 C ATOM 572 C GLU A 37 0.064 7.324 6.644 1.00 0.00 C ATOM 573 O GLU A 37 -0.471 8.205 7.303 1.00 0.00 O ATOM 574 CB GLU A 37 2.043 6.297 7.694 1.00 0.00 C ATOM 575 CG GLU A 37 2.756 5.165 8.394 1.00 0.00 C ATOM 576 CD GLU A 37 4.198 5.511 8.650 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.908 5.897 7.697 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.644 5.450 9.817 1.00 0.00 O ATOM 0 H GLU A 37 1.363 4.506 6.165 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.009 5.853 8.226 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.586 6.531 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.095 7.181 8.330 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.258 4.946 9.338 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.698 4.262 7.786 1.00 0.00 H new ATOM 585 N ASN A 38 0.195 7.424 5.323 1.00 0.00 N ATOM 586 CA ASN A 38 -0.092 8.682 4.657 1.00 0.00 C ATOM 587 C ASN A 38 -1.241 8.544 3.685 1.00 0.00 C ATOM 588 O ASN A 38 -1.580 9.473 2.956 1.00 0.00 O ATOM 589 CB ASN A 38 1.198 9.190 3.969 1.00 0.00 C ATOM 590 CG ASN A 38 1.105 10.586 3.357 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.367 11.443 3.826 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.879 10.825 2.324 1.00 0.00 N ATOM 0 H ASN A 38 0.491 6.666 4.709 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.409 9.420 5.394 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.006 9.185 4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.474 8.485 3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.877 11.747 1.888 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.482 10.089 1.958 1.00 0.00 H new ATOM 599 N HIS A 39 -1.854 7.398 3.664 1.00 0.00 N ATOM 600 CA HIS A 39 -2.897 7.189 2.707 1.00 0.00 C ATOM 601 C HIS A 39 -4.210 7.855 3.103 1.00 0.00 C ATOM 602 O HIS A 39 -4.414 8.193 4.271 1.00 0.00 O ATOM 603 CB HIS A 39 -3.083 5.726 2.325 1.00 0.00 C ATOM 604 CG HIS A 39 -3.875 4.840 3.257 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.488 3.694 2.789 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.128 4.906 4.576 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.109 3.096 3.819 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.886 3.821 4.897 1.00 0.00 N ATOM 0 H HIS A 39 -1.656 6.611 4.282 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.557 7.693 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.565 5.696 1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.094 5.284 2.207 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.792 5.676 5.255 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.687 2.185 3.772 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.230 3.602 5.832 1.00 0.00 H new