USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 -135:sc= 0.318 USER MOD Set 1.2: A 23 CYS SG : rot 141:sc= 0.28 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.704 K(o=-1.3,f=-2.4) USER MOD Set 1.4: A 39 HIS :FLIP no HD1:sc= -1.23 F(o=-2.3!,f=-1.3) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.244 F(o=-1.1,f=-0.24) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= -0.0131 (180deg=-0.112) USER MOD Single : A 25 LYS NZ :NH3+ -123:sc= 0.749 (180deg=-0.175) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.25 K(o=0.25,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 6.986 -7.839 -3.384 1.00 0.00 N ATOM 238 CA GLN A 16 5.637 -8.196 -3.720 1.00 0.00 C ATOM 239 C GLN A 16 4.719 -7.006 -3.577 1.00 0.00 C ATOM 240 O GLN A 16 5.020 -6.048 -2.831 1.00 0.00 O ATOM 241 CB GLN A 16 5.142 -9.392 -2.897 1.00 0.00 C ATOM 242 CG GLN A 16 6.005 -10.639 -3.064 1.00 0.00 C ATOM 243 CD GLN A 16 6.200 -11.047 -4.524 1.00 0.00 C ATOM 244 OE1 GLN A 16 5.216 -10.824 -5.362 1.00 0.00 O flip ATOM 245 NE2 GLN A 16 7.235 -11.598 -4.882 1.00 0.00 N flip ATOM 0 HA GLN A 16 5.626 -8.507 -4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.118 -9.114 -1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.118 -9.626 -3.188 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.980 -10.461 -2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.546 -11.465 -2.521 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.985 -11.760 -4.210 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.346 -11.895 -5.852 1.00 0.00 H new ATOM 254 N TYR A 17 3.624 -7.062 -4.292 1.00 0.00 N ATOM 255 CA TYR A 17 2.658 -5.998 -4.349 1.00 0.00 C ATOM 256 C TYR A 17 1.325 -6.519 -3.873 1.00 0.00 C ATOM 257 O TYR A 17 1.027 -7.716 -4.027 1.00 0.00 O ATOM 258 CB TYR A 17 2.524 -5.489 -5.794 1.00 0.00 C ATOM 259 CG TYR A 17 3.837 -5.059 -6.406 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.658 -5.983 -7.031 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.261 -3.742 -6.347 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.860 -5.621 -7.575 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.471 -3.362 -6.895 1.00 0.00 C ATOM 264 CZ TYR A 17 6.267 -4.304 -7.508 1.00 0.00 C ATOM 265 OH TYR A 17 7.475 -3.930 -8.057 1.00 0.00 O ATOM 0 H TYR A 17 3.375 -7.869 -4.864 1.00 0.00 H new ATOM 0 HA TYR A 17 2.984 -5.176 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.086 -6.275 -6.409 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.831 -4.648 -5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.342 -7.014 -7.090 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.638 -3.002 -5.866 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.486 -6.360 -8.053 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.791 -2.332 -6.843 1.00 0.00 H new ATOM 0 HH TYR A 17 7.610 -2.968 -7.925 1.00 0.00 H new ATOM 275 N ARG A 18 0.559 -5.663 -3.267 1.00 0.00 N ATOM 276 CA ARG A 18 -0.760 -6.004 -2.804 1.00 0.00 C ATOM 277 C ARG A 18 -1.653 -4.783 -2.910 1.00 0.00 C ATOM 278 O ARG A 18 -1.200 -3.671 -2.642 1.00 0.00 O ATOM 279 CB ARG A 18 -0.702 -6.541 -1.362 1.00 0.00 C ATOM 280 CG ARG A 18 -2.062 -6.763 -0.715 1.00 0.00 C ATOM 281 CD ARG A 18 -1.948 -7.529 0.594 1.00 0.00 C ATOM 282 NE ARG A 18 -0.959 -6.939 1.516 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.839 -7.262 2.813 1.00 0.00 C ATOM 284 NH1 ARG A 18 -1.749 -8.024 3.402 1.00 0.00 N ATOM 285 NH2 ARG A 18 0.187 -6.801 3.521 1.00 0.00 N ATOM 0 H ARG A 18 0.831 -4.699 -3.076 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.177 -6.796 -3.426 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.155 -7.484 -1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.133 -5.841 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.539 -5.800 -0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.706 -7.312 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.923 -7.554 1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.670 -8.562 0.383 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.322 -6.236 1.141 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.547 -8.369 2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.651 -8.265 4.388 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.884 -6.201 3.079 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.278 -7.047 4.507 1.00 0.00 H new ATOM 299 N VAL A 19 -2.880 -4.973 -3.354 1.00 0.00 N ATOM 300 CA VAL A 19 -3.818 -3.878 -3.465 1.00 0.00 C ATOM 301 C VAL A 19 -4.366 -3.483 -2.104 1.00 0.00 C ATOM 302 O VAL A 19 -4.758 -4.327 -1.287 1.00 0.00 O ATOM 303 CB VAL A 19 -4.980 -4.136 -4.476 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.440 -4.363 -5.875 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.862 -5.301 -4.050 1.00 0.00 C ATOM 0 H VAL A 19 -3.249 -5.878 -3.644 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.245 -3.046 -3.874 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.602 -3.241 -4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.269 -4.540 -6.561 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.884 -3.483 -6.198 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.778 -5.229 -5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.656 -5.443 -4.783 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.261 -6.208 -3.986 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.302 -5.087 -3.076 1.00 0.00 H new ATOM 315 N CYS A 20 -4.337 -2.214 -1.856 1.00 0.00 N ATOM 316 CA CYS A 20 -4.835 -1.644 -0.629 1.00 0.00 C ATOM 317 C CYS A 20 -6.340 -1.583 -0.630 1.00 0.00 C ATOM 318 O CYS A 20 -6.939 -1.186 -1.620 1.00 0.00 O ATOM 319 CB CYS A 20 -4.289 -0.247 -0.458 1.00 0.00 C ATOM 320 SG CYS A 20 -5.055 0.699 0.885 1.00 0.00 S ATOM 0 H CYS A 20 -3.961 -1.525 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.509 -2.280 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.216 -0.309 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.422 0.299 -1.392 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.328 1.900 0.469 1.00 0.00 H new ATOM 325 N GLU A 21 -6.927 -1.916 0.499 1.00 0.00 N ATOM 326 CA GLU A 21 -8.369 -1.928 0.701 1.00 0.00 C ATOM 327 C GLU A 21 -8.984 -0.559 0.392 1.00 0.00 C ATOM 328 O GLU A 21 -9.930 -0.449 -0.384 1.00 0.00 O ATOM 329 CB GLU A 21 -8.660 -2.259 2.152 1.00 0.00 C ATOM 330 CG GLU A 21 -8.062 -3.559 2.633 1.00 0.00 C ATOM 331 CD GLU A 21 -8.241 -3.726 4.106 1.00 0.00 C ATOM 332 OE1 GLU A 21 -7.387 -3.234 4.877 1.00 0.00 O ATOM 333 OE2 GLU A 21 -9.245 -4.330 4.534 1.00 0.00 O ATOM 0 H GLU A 21 -6.404 -2.195 1.329 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.801 -2.671 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.286 -1.449 2.778 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.740 -2.297 2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.531 -4.393 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.000 -3.586 2.388 1.00 0.00 H new ATOM 340 N LYS A 22 -8.402 0.473 0.961 1.00 0.00 N ATOM 341 CA LYS A 22 -8.936 1.827 0.849 1.00 0.00 C ATOM 342 C LYS A 22 -8.627 2.497 -0.481 1.00 0.00 C ATOM 343 O LYS A 22 -9.190 3.553 -0.780 1.00 0.00 O ATOM 344 CB LYS A 22 -8.412 2.723 1.970 1.00 0.00 C ATOM 345 CG LYS A 22 -8.816 2.316 3.368 1.00 0.00 C ATOM 346 CD LYS A 22 -8.318 3.336 4.379 1.00 0.00 C ATOM 347 CE LYS A 22 -8.739 2.975 5.800 1.00 0.00 C ATOM 348 NZ LYS A 22 -8.251 1.643 6.235 1.00 0.00 N ATOM 0 H LYS A 22 -7.548 0.406 1.514 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.017 1.709 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.324 2.744 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.760 3.740 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.901 2.232 3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.406 1.333 3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.231 3.399 4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.707 4.321 4.123 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.364 3.734 6.487 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.827 2.995 5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.437 1.520 7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.746 0.901 5.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.228 1.573 6.059 1.00 0.00 H new ATOM 362 N CYS A 23 -7.756 1.925 -1.277 1.00 0.00 N ATOM 363 CA CYS A 23 -7.330 2.633 -2.479 1.00 0.00 C ATOM 364 C CYS A 23 -7.457 1.803 -3.768 1.00 0.00 C ATOM 365 O CYS A 23 -7.762 2.343 -4.831 1.00 0.00 O ATOM 366 CB CYS A 23 -5.889 3.136 -2.307 1.00 0.00 C ATOM 367 SG CYS A 23 -5.606 4.123 -0.791 1.00 0.00 S ATOM 0 H CYS A 23 -7.337 1.007 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.011 3.476 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.217 2.278 -2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.623 3.740 -3.174 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.448 3.819 -0.285 1.00 0.00 H new ATOM 372 N GLY A 24 -7.235 0.497 -3.680 1.00 0.00 N ATOM 373 CA GLY A 24 -7.221 -0.346 -4.873 1.00 0.00 C ATOM 374 C GLY A 24 -5.852 -0.322 -5.530 1.00 0.00 C ATOM 375 O GLY A 24 -5.604 -0.984 -6.532 1.00 0.00 O ATOM 0 H GLY A 24 -7.064 0.001 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.483 -1.369 -4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.975 0.002 -5.579 1.00 0.00 H new ATOM 379 N LYS A 25 -4.974 0.444 -4.932 1.00 0.00 N ATOM 380 CA LYS A 25 -3.627 0.634 -5.395 1.00 0.00 C ATOM 381 C LYS A 25 -2.774 -0.539 -4.964 1.00 0.00 C ATOM 382 O LYS A 25 -2.783 -0.886 -3.781 1.00 0.00 O ATOM 383 CB LYS A 25 -3.061 1.922 -4.758 1.00 0.00 C ATOM 384 CG LYS A 25 -1.628 2.269 -5.151 1.00 0.00 C ATOM 385 CD LYS A 25 -1.514 2.518 -6.634 1.00 0.00 C ATOM 386 CE LYS A 25 -0.107 2.932 -7.044 1.00 0.00 C ATOM 387 NZ LYS A 25 0.879 1.848 -6.883 1.00 0.00 N ATOM 0 H LYS A 25 -5.186 0.968 -4.083 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.619 0.712 -6.482 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.707 2.757 -5.030 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.109 1.823 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.303 3.154 -4.605 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.962 1.455 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.797 1.615 -7.175 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.219 3.297 -6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.117 3.255 -8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.203 3.790 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.646 2.167 -6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.415 1.016 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.272 1.596 -7.812 1.00 0.00 H new ATOM 401 N PRO A 26 -2.097 -1.215 -5.898 1.00 0.00 N ATOM 402 CA PRO A 26 -1.111 -2.215 -5.554 1.00 0.00 C ATOM 403 C PRO A 26 0.154 -1.522 -5.073 1.00 0.00 C ATOM 404 O PRO A 26 0.788 -0.757 -5.814 1.00 0.00 O ATOM 405 CB PRO A 26 -0.833 -2.974 -6.863 1.00 0.00 C ATOM 406 CG PRO A 26 -1.819 -2.445 -7.861 1.00 0.00 C ATOM 407 CD PRO A 26 -2.280 -1.107 -7.353 1.00 0.00 C ATOM 0 HA PRO A 26 -1.450 -2.885 -4.763 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.190 -2.810 -7.200 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.955 -4.048 -6.725 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.358 -2.347 -8.844 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.662 -3.128 -7.970 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.690 -0.292 -7.773 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.321 -0.915 -7.614 1.00 0.00 H new ATOM 415 N LEU A 27 0.474 -1.722 -3.846 1.00 0.00 N ATOM 416 CA LEU A 27 1.648 -1.136 -3.265 1.00 0.00 C ATOM 417 C LEU A 27 2.669 -2.195 -2.995 1.00 0.00 C ATOM 418 O LEU A 27 2.329 -3.379 -2.862 1.00 0.00 O ATOM 419 CB LEU A 27 1.341 -0.372 -1.967 1.00 0.00 C ATOM 420 CG LEU A 27 0.499 -1.116 -0.935 1.00 0.00 C ATOM 421 CD1 LEU A 27 0.844 -0.648 0.451 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.961 -0.837 -1.187 1.00 0.00 C ATOM 0 H LEU A 27 -0.069 -2.300 -3.204 1.00 0.00 H new ATOM 0 HA LEU A 27 2.037 -0.416 -3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.286 -0.092 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.827 0.554 -2.227 1.00 0.00 H new ATOM 0 HG LEU A 27 0.702 -2.184 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.237 -1.186 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.899 -0.839 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.647 0.421 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.565 -1.367 -0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.146 0.234 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.229 -1.176 -2.188 1.00 0.00 H new ATOM 434 N ALA A 28 3.896 -1.775 -2.908 1.00 0.00 N ATOM 435 CA ALA A 28 4.994 -2.652 -2.643 1.00 0.00 C ATOM 436 C ALA A 28 5.141 -2.838 -1.141 1.00 0.00 C ATOM 437 O ALA A 28 4.939 -1.892 -0.377 1.00 0.00 O ATOM 438 CB ALA A 28 6.259 -2.066 -3.231 1.00 0.00 C ATOM 0 H ALA A 28 4.165 -0.798 -3.021 1.00 0.00 H new ATOM 0 HA ALA A 28 4.811 -3.624 -3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.097 -2.733 -3.030 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.139 -1.949 -4.308 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.453 -1.093 -2.779 1.00 0.00 H new ATOM 444 N LEU A 29 5.481 -4.048 -0.723 1.00 0.00 N ATOM 445 CA LEU A 29 5.640 -4.377 0.707 1.00 0.00 C ATOM 446 C LEU A 29 6.656 -3.472 1.421 1.00 0.00 C ATOM 447 O LEU A 29 6.471 -3.104 2.572 1.00 0.00 O ATOM 448 CB LEU A 29 6.021 -5.850 0.895 1.00 0.00 C ATOM 449 CG LEU A 29 5.021 -6.889 0.371 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.514 -8.296 0.663 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.631 -6.669 0.967 1.00 0.00 C ATOM 0 H LEU A 29 5.656 -4.832 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 29 4.669 -4.197 1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.979 -6.020 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.173 -6.030 1.959 1.00 0.00 H new ATOM 0 HG LEU A 29 4.943 -6.766 -0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.793 -9.020 0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.476 -8.453 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.628 -8.426 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.945 -7.421 0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.683 -6.754 2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.273 -5.676 0.697 1.00 0.00 H new ATOM 463 N THR A 30 7.685 -3.066 0.721 1.00 0.00 N ATOM 464 CA THR A 30 8.724 -2.222 1.290 1.00 0.00 C ATOM 465 C THR A 30 8.254 -0.736 1.388 1.00 0.00 C ATOM 466 O THR A 30 9.017 0.167 1.752 1.00 0.00 O ATOM 467 CB THR A 30 9.981 -2.354 0.416 1.00 0.00 C ATOM 468 OG1 THR A 30 10.170 -3.747 0.153 1.00 0.00 O ATOM 469 CG2 THR A 30 11.225 -1.830 1.125 1.00 0.00 C ATOM 0 H THR A 30 7.833 -3.307 -0.259 1.00 0.00 H new ATOM 0 HA THR A 30 8.948 -2.545 2.307 1.00 0.00 H new ATOM 0 HB THR A 30 9.842 -1.771 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.966 -3.869 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 30 12.090 -1.942 0.472 1.00 0.00 H new ATOM 0 HG22 THR A 30 11.088 -0.776 1.368 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.387 -2.396 2.042 1.00 0.00 H new ATOM 477 N ALA A 31 7.002 -0.498 1.079 1.00 0.00 N ATOM 478 CA ALA A 31 6.436 0.825 1.160 1.00 0.00 C ATOM 479 C ALA A 31 5.098 0.797 1.886 1.00 0.00 C ATOM 480 O ALA A 31 4.415 1.816 1.965 1.00 0.00 O ATOM 481 CB ALA A 31 6.284 1.414 -0.233 1.00 0.00 C ATOM 0 H ALA A 31 6.349 -1.215 0.765 1.00 0.00 H new ATOM 0 HA ALA A 31 7.113 1.459 1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.856 2.414 -0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.261 1.472 -0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.626 0.779 -0.827 1.00 0.00 H new ATOM 487 N ILE A 32 4.728 -0.367 2.445 1.00 0.00 N ATOM 488 CA ILE A 32 3.409 -0.506 3.059 1.00 0.00 C ATOM 489 C ILE A 32 3.192 0.437 4.248 1.00 0.00 C ATOM 490 O ILE A 32 2.140 1.063 4.329 1.00 0.00 O ATOM 491 CB ILE A 32 2.986 -1.984 3.412 1.00 0.00 C ATOM 492 CG1 ILE A 32 1.549 -1.997 3.967 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.943 -2.633 4.404 1.00 0.00 C ATOM 494 CD1 ILE A 32 1.023 -3.363 4.342 1.00 0.00 C ATOM 0 H ILE A 32 5.311 -1.203 2.482 1.00 0.00 H new ATOM 0 HA ILE A 32 2.732 -0.195 2.263 1.00 0.00 H new ATOM 0 HB ILE A 32 3.029 -2.570 2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.509 -1.355 4.847 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.884 -1.560 3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.612 -3.649 4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.946 -2.660 3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.957 -2.055 5.328 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.006 -3.269 4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.024 -4.007 3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.659 -3.799 5.112 1.00 0.00 H new ATOM 506 N VAL A 33 4.186 0.576 5.133 1.00 0.00 N ATOM 507 CA VAL A 33 4.030 1.456 6.302 1.00 0.00 C ATOM 508 C VAL A 33 3.841 2.918 5.849 1.00 0.00 C ATOM 509 O VAL A 33 2.950 3.637 6.346 1.00 0.00 O ATOM 510 CB VAL A 33 5.207 1.310 7.338 1.00 0.00 C ATOM 511 CG1 VAL A 33 6.559 1.702 6.753 1.00 0.00 C ATOM 512 CG2 VAL A 33 4.920 2.092 8.615 1.00 0.00 C ATOM 0 H VAL A 33 5.088 0.104 5.068 1.00 0.00 H new ATOM 0 HA VAL A 33 3.131 1.140 6.831 1.00 0.00 H new ATOM 0 HB VAL A 33 5.267 0.251 7.589 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.332 1.582 7.512 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.785 1.063 5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.527 2.742 6.429 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.751 1.971 9.310 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.798 3.148 8.375 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.005 1.716 9.074 1.00 0.00 H new ATOM 522 N ASP A 34 4.621 3.295 4.847 1.00 0.00 N ATOM 523 CA ASP A 34 4.573 4.614 4.239 1.00 0.00 C ATOM 524 C ASP A 34 3.184 4.852 3.701 1.00 0.00 C ATOM 525 O ASP A 34 2.482 5.782 4.126 1.00 0.00 O ATOM 526 CB ASP A 34 5.596 4.687 3.096 1.00 0.00 C ATOM 527 CG ASP A 34 5.620 6.021 2.388 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.378 6.918 2.822 1.00 0.00 O ATOM 529 OD2 ASP A 34 4.907 6.189 1.365 1.00 0.00 O ATOM 0 H ASP A 34 5.318 2.680 4.427 1.00 0.00 H new ATOM 0 HA ASP A 34 4.814 5.376 4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.589 4.479 3.495 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.374 3.904 2.371 1.00 0.00 H new ATOM 534 N HIS A 35 2.757 3.949 2.832 1.00 0.00 N ATOM 535 CA HIS A 35 1.461 4.038 2.223 1.00 0.00 C ATOM 536 C HIS A 35 0.340 4.058 3.277 1.00 0.00 C ATOM 537 O HIS A 35 -0.471 4.969 3.278 1.00 0.00 O ATOM 538 CB HIS A 35 1.241 2.924 1.156 1.00 0.00 C ATOM 539 CG HIS A 35 -0.136 2.956 0.545 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.446 3.593 -0.638 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.298 2.528 1.046 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.746 3.563 -0.825 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.302 2.930 0.215 1.00 0.00 N ATOM 0 H HIS A 35 3.305 3.141 2.537 1.00 0.00 H new ATOM 0 HA HIS A 35 1.419 4.990 1.694 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.985 3.033 0.367 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.405 1.950 1.617 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.230 4.021 -1.270 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.422 1.959 1.956 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.274 3.977 -1.671 1.00 0.00 H new ATOM 551 N LEU A 36 0.316 3.090 4.193 1.00 0.00 N ATOM 552 CA LEU A 36 -0.775 3.028 5.174 1.00 0.00 C ATOM 553 C LEU A 36 -0.809 4.249 6.093 1.00 0.00 C ATOM 554 O LEU A 36 -1.848 4.565 6.680 1.00 0.00 O ATOM 555 CB LEU A 36 -0.858 1.664 5.946 1.00 0.00 C ATOM 556 CG LEU A 36 0.347 1.197 6.793 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.559 2.049 8.039 1.00 0.00 C ATOM 558 CD2 LEU A 36 0.182 -0.263 7.179 1.00 0.00 C ATOM 0 H LEU A 36 1.018 2.355 4.279 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.694 3.067 4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.723 1.715 6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.063 0.885 5.212 1.00 0.00 H new ATOM 0 HG LEU A 36 1.235 1.315 6.173 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.419 1.674 8.594 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.739 3.083 7.746 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.329 2.000 8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.037 -0.581 7.776 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.732 -0.384 7.761 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.122 -0.873 6.278 1.00 0.00 H new ATOM 570 N GLU A 37 0.313 4.936 6.213 1.00 0.00 N ATOM 571 CA GLU A 37 0.343 6.142 6.984 1.00 0.00 C ATOM 572 C GLU A 37 -0.092 7.377 6.155 1.00 0.00 C ATOM 573 O GLU A 37 -0.763 8.268 6.683 1.00 0.00 O ATOM 574 CB GLU A 37 1.722 6.371 7.581 1.00 0.00 C ATOM 575 CG GLU A 37 1.784 7.553 8.526 1.00 0.00 C ATOM 576 CD GLU A 37 3.155 7.780 9.062 1.00 0.00 C ATOM 577 OE1 GLU A 37 3.568 7.056 9.974 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.854 8.682 8.577 1.00 0.00 O ATOM 0 H GLU A 37 1.202 4.674 5.787 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.377 6.017 7.793 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.031 5.473 8.115 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.438 6.524 6.773 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.448 8.449 8.005 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.095 7.389 9.355 1.00 0.00 H new ATOM 585 N ASN A 38 0.226 7.418 4.863 1.00 0.00 N ATOM 586 CA ASN A 38 0.000 8.638 4.106 1.00 0.00 C ATOM 587 C ASN A 38 -1.111 8.501 3.144 1.00 0.00 C ATOM 588 O ASN A 38 -1.390 9.416 2.371 1.00 0.00 O ATOM 589 CB ASN A 38 1.282 9.120 3.389 1.00 0.00 C ATOM 590 CG ASN A 38 1.857 8.135 2.355 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.143 7.375 1.690 1.00 0.00 O ATOM 592 ND2 ASN A 38 3.155 8.156 2.203 1.00 0.00 N ATOM 0 H ASN A 38 0.629 6.644 4.335 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.284 9.398 4.834 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.068 10.065 2.889 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.046 9.323 4.140 1.00 0.00 H new ATOM 0 HD21 ASN A 38 3.599 7.537 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.724 8.791 2.763 1.00 0.00 H new ATOM 599 N HIS A 39 -1.759 7.386 3.167 1.00 0.00 N ATOM 600 CA HIS A 39 -2.781 7.178 2.217 1.00 0.00 C ATOM 601 C HIS A 39 -4.067 7.920 2.534 1.00 0.00 C ATOM 602 O HIS A 39 -4.363 8.204 3.706 1.00 0.00 O ATOM 603 CB HIS A 39 -3.037 5.718 1.921 1.00 0.00 C ATOM 604 CG HIS A 39 -3.769 4.921 2.962 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.933 5.094 4.279 1.00 0.00 N flip ATOM 606 CD2 HIS A 39 -4.395 3.752 2.637 1.00 0.00 C flip ATOM 607 CE1 HIS A 39 -4.654 4.044 4.735 1.00 0.00 C flip ATOM 608 NE2 HIS A 39 -4.933 3.241 3.740 1.00 0.00 N flip ATOM 0 H HIS A 39 -1.599 6.621 3.823 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.391 7.619 1.300 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.602 5.657 0.991 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.075 5.237 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.445 3.316 1.650 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.953 3.892 5.762 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.469 2.375 3.800 1.00 0.00 H new