USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 -149:sc= 0.811 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -165:sc= -0.0293 (180deg=-0.278) USER MOD Set 1.3: A 23 CYS SG : rot 180:sc= 0.205 USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -0.391 F(o=-0.12,f=0.56) USER MOD Set 1.5: A 39 HIS : no HD1:sc= -0.0362 K(o=0.56,f=-0.24) USER MOD Single : A 16 GLN : amide:sc= -0.503 X(o=-0.5,f=-0.8) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 0.48 (180deg=0.0421) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 38 ASN : amide:sc=-0.00366 X(o=-0.0037,f=0.15) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.922 -7.702 -4.109 1.00 0.00 N ATOM 238 CA GLN A 16 5.569 -8.083 -4.356 1.00 0.00 C ATOM 239 C GLN A 16 4.653 -6.922 -4.114 1.00 0.00 C ATOM 240 O GLN A 16 4.987 -5.987 -3.360 1.00 0.00 O ATOM 241 CB GLN A 16 5.163 -9.314 -3.558 1.00 0.00 C ATOM 242 CG GLN A 16 5.919 -10.563 -3.979 1.00 0.00 C ATOM 243 CD GLN A 16 5.844 -10.786 -5.483 1.00 0.00 C ATOM 244 OE1 GLN A 16 6.699 -10.334 -6.233 1.00 0.00 O ATOM 245 NE2 GLN A 16 4.822 -11.444 -5.936 1.00 0.00 N ATOM 0 HA GLN A 16 5.483 -8.368 -5.405 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.338 -9.129 -2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.093 -9.484 -3.680 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.962 -10.477 -3.675 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.507 -11.429 -3.462 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.124 -11.810 -5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.717 -11.595 -6.939 1.00 0.00 H new ATOM 254 N TYR A 17 3.529 -6.962 -4.750 1.00 0.00 N ATOM 255 CA TYR A 17 2.603 -5.874 -4.738 1.00 0.00 C ATOM 256 C TYR A 17 1.323 -6.325 -4.104 1.00 0.00 C ATOM 257 O TYR A 17 0.701 -7.282 -4.560 1.00 0.00 O ATOM 258 CB TYR A 17 2.335 -5.409 -6.179 1.00 0.00 C ATOM 259 CG TYR A 17 3.603 -5.204 -6.978 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.273 -3.992 -6.969 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.149 -6.252 -7.709 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.452 -3.832 -7.665 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.314 -6.105 -8.410 1.00 0.00 C ATOM 264 CZ TYR A 17 5.973 -4.893 -8.387 1.00 0.00 C ATOM 265 OH TYR A 17 7.167 -4.740 -9.069 1.00 0.00 O ATOM 0 H TYR A 17 3.222 -7.763 -5.302 1.00 0.00 H new ATOM 0 HA TYR A 17 3.019 -5.044 -4.167 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.710 -6.146 -6.683 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.772 -4.476 -6.155 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.867 -3.162 -6.410 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.641 -7.205 -7.724 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.967 -2.883 -7.647 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.715 -6.932 -8.977 1.00 0.00 H new ATOM 0 HH TYR A 17 7.394 -5.578 -9.523 1.00 0.00 H new ATOM 275 N ARG A 18 0.941 -5.671 -3.060 1.00 0.00 N ATOM 276 CA ARG A 18 -0.285 -5.976 -2.388 1.00 0.00 C ATOM 277 C ARG A 18 -1.194 -4.777 -2.502 1.00 0.00 C ATOM 278 O ARG A 18 -0.746 -3.646 -2.349 1.00 0.00 O ATOM 279 CB ARG A 18 -0.030 -6.389 -0.923 1.00 0.00 C ATOM 280 CG ARG A 18 -1.295 -6.677 -0.125 1.00 0.00 C ATOM 281 CD ARG A 18 -0.998 -7.319 1.231 1.00 0.00 C ATOM 282 NE ARG A 18 -0.091 -6.524 2.073 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.391 -6.018 3.285 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.632 -6.091 3.767 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.555 -5.438 4.008 1.00 0.00 N ATOM 0 H ARG A 18 1.470 -4.905 -2.643 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.771 -6.833 -2.856 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.602 -7.277 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.527 -5.595 -0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.843 -5.748 0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.942 -7.337 -0.702 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.936 -7.471 1.765 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.560 -8.304 1.069 1.00 0.00 H new ATOM 0 HE ARG A 18 0.844 -6.340 1.709 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.368 -6.534 3.217 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.846 -5.704 4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.507 -5.376 3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.332 -5.054 4.926 1.00 0.00 H new ATOM 299 N VAL A 19 -2.435 -5.008 -2.834 1.00 0.00 N ATOM 300 CA VAL A 19 -3.372 -3.924 -3.021 1.00 0.00 C ATOM 301 C VAL A 19 -3.904 -3.402 -1.694 1.00 0.00 C ATOM 302 O VAL A 19 -4.164 -4.165 -0.770 1.00 0.00 O ATOM 303 CB VAL A 19 -4.545 -4.297 -3.978 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.030 -4.572 -5.382 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.313 -5.506 -3.464 1.00 0.00 C ATOM 0 H VAL A 19 -2.826 -5.939 -2.982 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.810 -3.123 -3.501 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.224 -3.445 -4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.866 -4.830 -6.032 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.532 -3.682 -5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.323 -5.401 -5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.124 -5.741 -4.153 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.640 -6.360 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.725 -5.284 -2.480 1.00 0.00 H new ATOM 315 N CYS A 20 -3.977 -2.102 -1.595 1.00 0.00 N ATOM 316 CA CYS A 20 -4.539 -1.427 -0.435 1.00 0.00 C ATOM 317 C CYS A 20 -6.059 -1.585 -0.402 1.00 0.00 C ATOM 318 O CYS A 20 -6.701 -1.535 -1.444 1.00 0.00 O ATOM 319 CB CYS A 20 -4.176 0.051 -0.488 1.00 0.00 C ATOM 320 SG CYS A 20 -5.033 1.092 0.742 1.00 0.00 S ATOM 0 H CYS A 20 -3.647 -1.466 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.127 -1.877 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.100 0.152 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.401 0.431 -1.485 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.203 2.286 0.257 1.00 0.00 H new ATOM 325 N GLU A 21 -6.619 -1.729 0.792 1.00 0.00 N ATOM 326 CA GLU A 21 -8.058 -1.928 0.983 1.00 0.00 C ATOM 327 C GLU A 21 -8.831 -0.678 0.563 1.00 0.00 C ATOM 328 O GLU A 21 -9.869 -0.760 -0.099 1.00 0.00 O ATOM 329 CB GLU A 21 -8.349 -2.223 2.456 1.00 0.00 C ATOM 330 CG GLU A 21 -7.479 -3.311 3.062 1.00 0.00 C ATOM 331 CD GLU A 21 -7.692 -4.658 2.438 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.077 -4.950 1.401 1.00 0.00 O ATOM 333 OE2 GLU A 21 -8.464 -5.451 2.987 1.00 0.00 O ATOM 0 H GLU A 21 -6.088 -1.712 1.663 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.375 -2.769 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.216 -1.306 3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.395 -2.513 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.431 -3.030 2.955 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.684 -3.377 4.131 1.00 0.00 H new ATOM 340 N LYS A 22 -8.315 0.471 0.947 1.00 0.00 N ATOM 341 CA LYS A 22 -8.948 1.740 0.631 1.00 0.00 C ATOM 342 C LYS A 22 -8.762 2.110 -0.842 1.00 0.00 C ATOM 343 O LYS A 22 -9.722 2.360 -1.563 1.00 0.00 O ATOM 344 CB LYS A 22 -8.319 2.849 1.479 1.00 0.00 C ATOM 345 CG LYS A 22 -8.847 4.248 1.173 1.00 0.00 C ATOM 346 CD LYS A 22 -7.967 5.320 1.794 1.00 0.00 C ATOM 347 CE LYS A 22 -8.465 6.709 1.467 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.455 6.967 0.014 1.00 0.00 N ATOM 0 H LYS A 22 -7.451 0.555 1.483 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.013 1.638 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.494 2.629 2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.240 2.839 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.893 4.393 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.864 4.346 1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.941 5.188 2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.945 5.206 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.478 6.832 1.851 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.841 7.447 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.554 7.988 -0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.557 6.633 -0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.246 6.462 -0.434 1.00 0.00 H new ATOM 362 N CYS A 23 -7.532 2.099 -1.284 1.00 0.00 N ATOM 363 CA CYS A 23 -7.209 2.639 -2.592 1.00 0.00 C ATOM 364 C CYS A 23 -7.364 1.633 -3.734 1.00 0.00 C ATOM 365 O CYS A 23 -7.553 2.035 -4.884 1.00 0.00 O ATOM 366 CB CYS A 23 -5.791 3.217 -2.573 1.00 0.00 C ATOM 367 SG CYS A 23 -5.474 4.382 -1.191 1.00 0.00 S ATOM 0 H CYS A 23 -6.737 1.726 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.936 3.426 -2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.077 2.396 -2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.607 3.731 -3.516 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.250 4.814 -1.260 1.00 0.00 H new ATOM 372 N GLY A 24 -7.294 0.332 -3.435 1.00 0.00 N ATOM 373 CA GLY A 24 -7.322 -0.673 -4.503 1.00 0.00 C ATOM 374 C GLY A 24 -6.141 -0.477 -5.427 1.00 0.00 C ATOM 375 O GLY A 24 -6.234 -0.610 -6.644 1.00 0.00 O ATOM 0 H GLY A 24 -7.220 -0.043 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.296 -1.674 -4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.252 -0.592 -5.066 1.00 0.00 H new ATOM 379 N LYS A 25 -5.036 -0.123 -4.827 1.00 0.00 N ATOM 380 CA LYS A 25 -3.845 0.206 -5.539 1.00 0.00 C ATOM 381 C LYS A 25 -2.759 -0.725 -5.043 1.00 0.00 C ATOM 382 O LYS A 25 -2.573 -0.850 -3.818 1.00 0.00 O ATOM 383 CB LYS A 25 -3.507 1.695 -5.251 1.00 0.00 C ATOM 384 CG LYS A 25 -2.516 2.385 -6.207 1.00 0.00 C ATOM 385 CD LYS A 25 -1.102 1.850 -6.108 1.00 0.00 C ATOM 386 CE LYS A 25 -0.164 2.603 -7.040 1.00 0.00 C ATOM 387 NZ LYS A 25 1.218 2.088 -6.978 1.00 0.00 N ATOM 0 H LYS A 25 -4.944 -0.056 -3.813 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.951 0.086 -6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.438 2.262 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.105 1.762 -4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.870 2.265 -7.231 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.506 3.454 -5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.748 1.939 -5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.093 0.789 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.533 2.526 -8.063 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.167 3.661 -6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.630 2.084 -7.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.788 2.698 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.211 1.119 -6.600 1.00 0.00 H new ATOM 401 N PRO A 26 -2.095 -1.450 -5.957 1.00 0.00 N ATOM 402 CA PRO A 26 -0.996 -2.346 -5.613 1.00 0.00 C ATOM 403 C PRO A 26 0.237 -1.563 -5.189 1.00 0.00 C ATOM 404 O PRO A 26 0.783 -0.745 -5.952 1.00 0.00 O ATOM 405 CB PRO A 26 -0.734 -3.126 -6.904 1.00 0.00 C ATOM 406 CG PRO A 26 -1.246 -2.252 -7.992 1.00 0.00 C ATOM 407 CD PRO A 26 -2.385 -1.466 -7.406 1.00 0.00 C ATOM 0 HA PRO A 26 -1.236 -2.997 -4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.329 -3.333 -7.031 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.247 -4.087 -6.895 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.463 -1.587 -8.357 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.581 -2.846 -8.842 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -2.428 -0.457 -7.816 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.345 -1.936 -7.616 1.00 0.00 H new ATOM 415 N LEU A 27 0.639 -1.781 -3.983 1.00 0.00 N ATOM 416 CA LEU A 27 1.765 -1.109 -3.425 1.00 0.00 C ATOM 417 C LEU A 27 2.872 -2.101 -3.173 1.00 0.00 C ATOM 418 O LEU A 27 2.600 -3.301 -2.990 1.00 0.00 O ATOM 419 CB LEU A 27 1.328 -0.365 -2.137 1.00 0.00 C ATOM 420 CG LEU A 27 0.639 -1.213 -1.039 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.628 -1.954 -0.147 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.324 -0.380 -0.229 1.00 0.00 C ATOM 0 H LEU A 27 0.189 -2.440 -3.347 1.00 0.00 H new ATOM 0 HA LEU A 27 2.152 -0.364 -4.120 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.210 0.104 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.648 0.438 -2.423 1.00 0.00 H new ATOM 0 HG LEU A 27 0.067 -1.983 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.083 -2.529 0.601 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.231 -2.628 -0.755 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.278 -1.235 0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.792 -1.003 0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.216 0.437 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.092 0.029 -0.885 1.00 0.00 H new ATOM 434 N ALA A 28 4.099 -1.631 -3.206 1.00 0.00 N ATOM 435 CA ALA A 28 5.229 -2.470 -2.906 1.00 0.00 C ATOM 436 C ALA A 28 5.174 -2.845 -1.446 1.00 0.00 C ATOM 437 O ALA A 28 4.969 -1.978 -0.592 1.00 0.00 O ATOM 438 CB ALA A 28 6.531 -1.755 -3.221 1.00 0.00 C ATOM 0 H ALA A 28 4.336 -0.667 -3.439 1.00 0.00 H new ATOM 0 HA ALA A 28 5.189 -3.368 -3.522 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.371 -2.409 -2.986 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.557 -1.496 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.601 -0.846 -2.624 1.00 0.00 H new ATOM 444 N LEU A 29 5.342 -4.120 -1.168 1.00 0.00 N ATOM 445 CA LEU A 29 5.250 -4.682 0.186 1.00 0.00 C ATOM 446 C LEU A 29 6.115 -3.937 1.219 1.00 0.00 C ATOM 447 O LEU A 29 5.762 -3.874 2.391 1.00 0.00 O ATOM 448 CB LEU A 29 5.574 -6.206 0.198 1.00 0.00 C ATOM 449 CG LEU A 29 7.051 -6.663 0.057 1.00 0.00 C ATOM 450 CD1 LEU A 29 7.128 -8.174 0.084 1.00 0.00 C ATOM 451 CD2 LEU A 29 7.714 -6.138 -1.205 1.00 0.00 C ATOM 0 H LEU A 29 5.551 -4.818 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 29 4.212 -4.543 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.190 -6.617 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.008 -6.669 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 29 7.595 -6.243 0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.167 -8.487 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.727 -8.542 1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.545 -8.583 -0.742 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.745 -6.490 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.170 -6.498 -2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.703 -5.048 -1.195 1.00 0.00 H new ATOM 463 N THR A 30 7.212 -3.364 0.768 1.00 0.00 N ATOM 464 CA THR A 30 8.128 -2.639 1.619 1.00 0.00 C ATOM 465 C THR A 30 7.537 -1.266 2.036 1.00 0.00 C ATOM 466 O THR A 30 7.766 -0.790 3.139 1.00 0.00 O ATOM 467 CB THR A 30 9.432 -2.400 0.835 1.00 0.00 C ATOM 468 OG1 THR A 30 9.750 -3.590 0.080 1.00 0.00 O ATOM 469 CG2 THR A 30 10.587 -2.089 1.782 1.00 0.00 C ATOM 0 H THR A 30 7.494 -3.390 -0.212 1.00 0.00 H new ATOM 0 HA THR A 30 8.311 -3.224 2.520 1.00 0.00 H new ATOM 0 HB THR A 30 9.289 -1.549 0.169 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.578 -3.446 -0.424 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.497 -1.924 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.355 -1.193 2.357 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.736 -2.928 2.462 1.00 0.00 H new ATOM 477 N ALA A 31 6.716 -0.693 1.179 1.00 0.00 N ATOM 478 CA ALA A 31 6.212 0.666 1.364 1.00 0.00 C ATOM 479 C ALA A 31 4.867 0.694 2.069 1.00 0.00 C ATOM 480 O ALA A 31 4.255 1.763 2.191 1.00 0.00 O ATOM 481 CB ALA A 31 6.109 1.368 0.019 1.00 0.00 C ATOM 0 H ALA A 31 6.376 -1.150 0.333 1.00 0.00 H new ATOM 0 HA ALA A 31 6.922 1.191 2.002 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.733 2.380 0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.094 1.411 -0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.426 0.817 -0.628 1.00 0.00 H new ATOM 487 N ILE A 32 4.408 -0.470 2.532 1.00 0.00 N ATOM 488 CA ILE A 32 3.096 -0.594 3.177 1.00 0.00 C ATOM 489 C ILE A 32 2.895 0.415 4.324 1.00 0.00 C ATOM 490 O ILE A 32 1.863 1.070 4.379 1.00 0.00 O ATOM 491 CB ILE A 32 2.793 -2.056 3.661 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.397 -2.163 4.313 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.864 -2.569 4.617 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.234 -1.867 3.382 1.00 0.00 C ATOM 0 H ILE A 32 4.927 -1.346 2.473 1.00 0.00 H new ATOM 0 HA ILE A 32 2.372 -0.350 2.399 1.00 0.00 H new ATOM 0 HB ILE A 32 2.803 -2.687 2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.275 -3.169 4.715 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.352 -1.475 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.617 -3.584 4.929 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.831 -2.569 4.114 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.910 -1.922 5.493 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.704 -1.967 3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.324 -0.850 2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.246 -2.571 2.550 1.00 0.00 H new ATOM 506 N VAL A 33 3.899 0.581 5.184 1.00 0.00 N ATOM 507 CA VAL A 33 3.772 1.485 6.324 1.00 0.00 C ATOM 508 C VAL A 33 3.641 2.949 5.875 1.00 0.00 C ATOM 509 O VAL A 33 2.743 3.647 6.318 1.00 0.00 O ATOM 510 CB VAL A 33 4.927 1.307 7.373 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.293 1.619 6.783 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.677 2.148 8.620 1.00 0.00 C ATOM 0 H VAL A 33 4.799 0.107 5.114 1.00 0.00 H new ATOM 0 HA VAL A 33 2.848 1.209 6.831 1.00 0.00 H new ATOM 0 HB VAL A 33 4.928 0.256 7.661 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.059 1.482 7.546 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.490 0.948 5.947 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.311 2.651 6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.494 2.003 9.327 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.619 3.201 8.343 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.739 1.843 9.083 1.00 0.00 H new ATOM 522 N ASP A 34 4.494 3.374 4.941 1.00 0.00 N ATOM 523 CA ASP A 34 4.499 4.757 4.460 1.00 0.00 C ATOM 524 C ASP A 34 3.192 5.063 3.788 1.00 0.00 C ATOM 525 O ASP A 34 2.524 6.074 4.102 1.00 0.00 O ATOM 526 CB ASP A 34 5.645 5.007 3.472 1.00 0.00 C ATOM 527 CG ASP A 34 7.014 4.801 4.071 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.582 5.756 4.660 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.568 3.689 3.940 1.00 0.00 O ATOM 0 H ASP A 34 5.194 2.777 4.501 1.00 0.00 H new ATOM 0 HA ASP A 34 4.642 5.409 5.322 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.528 4.342 2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.572 6.027 3.095 1.00 0.00 H new ATOM 534 N HIS A 35 2.795 4.165 2.891 1.00 0.00 N ATOM 535 CA HIS A 35 1.544 4.306 2.191 1.00 0.00 C ATOM 536 C HIS A 35 0.400 4.352 3.180 1.00 0.00 C ATOM 537 O HIS A 35 -0.309 5.319 3.234 1.00 0.00 O ATOM 538 CB HIS A 35 1.304 3.168 1.140 1.00 0.00 C ATOM 539 CG HIS A 35 -0.082 3.219 0.488 1.00 0.00 C ATOM 540 ND1 HIS A 35 -1.292 2.968 1.019 1.00 0.00 N flip ATOM 541 CD2 HIS A 35 -0.321 3.618 -0.796 1.00 0.00 C flip ATOM 542 CE1 HIS A 35 -2.247 3.241 0.089 1.00 0.00 C flip ATOM 543 NE2 HIS A 35 -1.624 3.627 -1.039 1.00 0.00 N flip ATOM 0 H HIS A 35 3.330 3.334 2.639 1.00 0.00 H new ATOM 0 HA HIS A 35 1.592 5.243 1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.065 3.236 0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.432 2.201 1.627 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.442 3.888 -1.511 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.315 3.162 0.231 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.072 3.880 -1.920 1.00 0.00 H new ATOM 551 N LEU A 36 0.262 3.320 3.987 1.00 0.00 N ATOM 552 CA LEU A 36 -0.901 3.188 4.855 1.00 0.00 C ATOM 553 C LEU A 36 -0.959 4.313 5.887 1.00 0.00 C ATOM 554 O LEU A 36 -2.026 4.634 6.419 1.00 0.00 O ATOM 555 CB LEU A 36 -0.917 1.817 5.528 1.00 0.00 C ATOM 556 CG LEU A 36 -2.200 1.438 6.260 1.00 0.00 C ATOM 557 CD1 LEU A 36 -3.373 1.335 5.290 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.010 0.143 7.012 1.00 0.00 C ATOM 0 H LEU A 36 0.937 2.559 4.063 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.794 3.272 4.235 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.721 1.061 4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.092 1.776 6.240 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.431 2.225 6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.275 1.064 5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.523 2.296 4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.160 0.572 4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.933 -0.116 7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.753 -0.651 6.311 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.206 0.259 7.739 1.00 0.00 H new ATOM 570 N GLU A 37 0.177 4.911 6.156 1.00 0.00 N ATOM 571 CA GLU A 37 0.232 6.021 7.044 1.00 0.00 C ATOM 572 C GLU A 37 -0.299 7.299 6.378 1.00 0.00 C ATOM 573 O GLU A 37 -1.209 7.928 6.905 1.00 0.00 O ATOM 574 CB GLU A 37 1.657 6.239 7.562 1.00 0.00 C ATOM 575 CG GLU A 37 1.771 7.323 8.618 1.00 0.00 C ATOM 576 CD GLU A 37 0.927 7.018 9.826 1.00 0.00 C ATOM 577 OE1 GLU A 37 1.400 6.305 10.725 1.00 0.00 O ATOM 578 OE2 GLU A 37 -0.223 7.480 9.898 1.00 0.00 O ATOM 0 H GLU A 37 1.077 4.636 5.763 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.412 5.792 7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.029 5.302 7.976 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.303 6.495 6.722 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.813 7.428 8.920 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.465 8.279 8.192 1.00 0.00 H new ATOM 585 N ASN A 38 0.199 7.657 5.190 1.00 0.00 N ATOM 586 CA ASN A 38 -0.150 8.985 4.673 1.00 0.00 C ATOM 587 C ASN A 38 -1.076 8.941 3.514 1.00 0.00 C ATOM 588 O ASN A 38 -1.397 9.993 2.954 1.00 0.00 O ATOM 589 CB ASN A 38 1.085 9.863 4.354 1.00 0.00 C ATOM 590 CG ASN A 38 1.794 9.517 3.040 1.00 0.00 C ATOM 591 OD1 ASN A 38 2.674 8.663 3.000 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.447 10.208 1.975 1.00 0.00 N ATOM 0 H ASN A 38 0.807 7.089 4.600 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.683 9.462 5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 38 0.773 10.907 4.319 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.800 9.772 5.172 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.914 10.040 1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.711 10.911 2.041 1.00 0.00 H new ATOM 599 N HIS A 39 -1.539 7.752 3.182 1.00 0.00 N ATOM 600 CA HIS A 39 -2.325 7.531 1.981 1.00 0.00 C ATOM 601 C HIS A 39 -3.427 8.537 1.731 1.00 0.00 C ATOM 602 O HIS A 39 -4.190 8.901 2.645 1.00 0.00 O ATOM 603 CB HIS A 39 -2.770 6.083 1.763 1.00 0.00 C ATOM 604 CG HIS A 39 -3.783 5.483 2.704 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.509 4.338 2.359 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.131 5.799 3.961 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.279 4.005 3.419 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.041 4.881 4.376 1.00 0.00 N ATOM 0 H HIS A 39 -1.382 6.911 3.737 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.599 7.727 1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.175 6.011 0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.879 5.456 1.795 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.756 6.632 4.537 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.965 3.172 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.479 4.870 5.297 1.00 0.00 H new