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 -158:sc= 1.21 USER MOD Set 1.2: A 23 CYS SG : rot 132:sc= 0.382 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.17 X(o=-0.58,f=-0.95) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -2! K(o=-0.58!,f=0.25) USER MOD Single : A 16 GLN : amide:sc= -0.854 K(o=-0.85,f=-1.9!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc=-0.000261 (180deg=-0.0567) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -39:sc= 0.476 USER MOD Single : A 38 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.107 -8.356 -5.420 1.00 0.00 N ATOM 238 CA GLN A 16 6.217 -8.244 -4.320 1.00 0.00 C ATOM 239 C GLN A 16 5.410 -6.952 -4.220 1.00 0.00 C ATOM 240 O GLN A 16 5.924 -5.867 -3.909 1.00 0.00 O ATOM 241 CB GLN A 16 6.975 -8.655 -3.029 1.00 0.00 C ATOM 242 CG GLN A 16 8.460 -8.195 -2.917 1.00 0.00 C ATOM 243 CD GLN A 16 8.680 -6.726 -2.562 1.00 0.00 C ATOM 244 OE1 GLN A 16 8.784 -6.377 -1.392 1.00 0.00 O ATOM 245 NE2 GLN A 16 8.797 -5.875 -3.544 1.00 0.00 N ATOM 0 HA GLN A 16 5.399 -8.945 -4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.430 -8.258 -2.173 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.948 -9.742 -2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.954 -8.808 -2.163 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.955 -8.397 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.706 -6.194 -4.509 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.980 -4.891 -3.347 1.00 0.00 H new ATOM 254 N TYR A 17 4.123 -7.101 -4.451 1.00 0.00 N ATOM 255 CA TYR A 17 3.171 -6.031 -4.362 1.00 0.00 C ATOM 256 C TYR A 17 1.992 -6.500 -3.530 1.00 0.00 C ATOM 257 O TYR A 17 1.733 -7.704 -3.417 1.00 0.00 O ATOM 258 CB TYR A 17 2.662 -5.584 -5.757 1.00 0.00 C ATOM 259 CG TYR A 17 3.731 -5.080 -6.708 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.565 -4.024 -6.359 1.00 0.00 C ATOM 261 CD2 TYR A 17 3.908 -5.665 -7.952 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.545 -3.569 -7.218 1.00 0.00 C ATOM 263 CE2 TYR A 17 4.889 -5.216 -8.818 1.00 0.00 C ATOM 264 CZ TYR A 17 5.704 -4.168 -8.445 1.00 0.00 C ATOM 265 OH TYR A 17 6.697 -3.726 -9.304 1.00 0.00 O ATOM 0 H TYR A 17 3.706 -7.995 -4.712 1.00 0.00 H new ATOM 0 HA TYR A 17 3.664 -5.175 -3.901 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.150 -6.425 -6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.921 -4.796 -5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.444 -3.550 -5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.270 -6.484 -8.250 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.183 -2.747 -6.928 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.016 -5.685 -9.783 1.00 0.00 H new ATOM 0 HH TYR A 17 6.676 -4.255 -10.128 1.00 0.00 H new ATOM 275 N ARG A 18 1.315 -5.574 -2.929 1.00 0.00 N ATOM 276 CA ARG A 18 0.119 -5.851 -2.170 1.00 0.00 C ATOM 277 C ARG A 18 -0.813 -4.677 -2.343 1.00 0.00 C ATOM 278 O ARG A 18 -0.367 -3.545 -2.343 1.00 0.00 O ATOM 279 CB ARG A 18 0.435 -6.104 -0.677 1.00 0.00 C ATOM 280 CG ARG A 18 1.071 -4.937 0.069 1.00 0.00 C ATOM 281 CD ARG A 18 1.369 -5.305 1.516 1.00 0.00 C ATOM 282 NE ARG A 18 0.157 -5.687 2.262 1.00 0.00 N ATOM 283 CZ ARG A 18 0.125 -5.985 3.574 1.00 0.00 C ATOM 284 NH1 ARG A 18 1.233 -5.928 4.307 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.011 -6.351 4.142 1.00 0.00 N ATOM 0 H ARG A 18 1.574 -4.588 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.351 -6.763 -2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.491 -6.375 -0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.101 -6.964 -0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.993 -4.642 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.403 -4.076 0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.081 -6.130 1.538 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.846 -4.459 2.012 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.722 -5.729 1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.117 -5.657 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.199 -6.156 5.301 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.864 -6.408 3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.034 -6.577 5.136 1.00 0.00 H new ATOM 299 N VAL A 19 -2.068 -4.925 -2.530 1.00 0.00 N ATOM 300 CA VAL A 19 -2.996 -3.834 -2.773 1.00 0.00 C ATOM 301 C VAL A 19 -3.511 -3.244 -1.482 1.00 0.00 C ATOM 302 O VAL A 19 -3.509 -3.897 -0.431 1.00 0.00 O ATOM 303 CB VAL A 19 -4.194 -4.231 -3.686 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.722 -4.702 -5.048 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.079 -5.276 -3.033 1.00 0.00 C ATOM 0 H VAL A 19 -2.485 -5.856 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.418 -3.080 -3.308 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.794 -3.332 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.584 -4.971 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.166 -3.902 -5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.076 -5.572 -4.928 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.902 -5.525 -3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.493 -6.172 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.478 -4.882 -2.098 1.00 0.00 H new ATOM 315 N CYS A 20 -3.904 -2.011 -1.557 1.00 0.00 N ATOM 316 CA CYS A 20 -4.488 -1.331 -0.440 1.00 0.00 C ATOM 317 C CYS A 20 -5.979 -1.608 -0.395 1.00 0.00 C ATOM 318 O CYS A 20 -6.626 -1.655 -1.437 1.00 0.00 O ATOM 319 CB CYS A 20 -4.251 0.166 -0.552 1.00 0.00 C ATOM 320 SG CYS A 20 -5.111 1.132 0.724 1.00 0.00 S ATOM 0 H CYS A 20 -3.829 -1.442 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.022 -1.695 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.181 0.363 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.577 0.505 -1.535 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.247 2.360 0.320 1.00 0.00 H new ATOM 325 N GLU A 21 -6.518 -1.767 0.796 1.00 0.00 N ATOM 326 CA GLU A 21 -7.938 -2.010 0.982 1.00 0.00 C ATOM 327 C GLU A 21 -8.758 -0.773 0.574 1.00 0.00 C ATOM 328 O GLU A 21 -9.742 -0.887 -0.162 1.00 0.00 O ATOM 329 CB GLU A 21 -8.214 -2.412 2.441 1.00 0.00 C ATOM 330 CG GLU A 21 -9.677 -2.681 2.782 1.00 0.00 C ATOM 331 CD GLU A 21 -10.284 -3.810 1.983 1.00 0.00 C ATOM 332 OE1 GLU A 21 -10.143 -4.984 2.384 1.00 0.00 O ATOM 333 OE2 GLU A 21 -10.943 -3.543 0.955 1.00 0.00 O ATOM 0 H GLU A 21 -5.985 -1.732 1.665 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.246 -2.833 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.635 -3.307 2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.846 -1.620 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.758 -2.914 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.255 -1.773 2.610 1.00 0.00 H new ATOM 340 N LYS A 22 -8.339 0.399 1.032 1.00 0.00 N ATOM 341 CA LYS A 22 -9.051 1.628 0.711 1.00 0.00 C ATOM 342 C LYS A 22 -8.829 2.070 -0.733 1.00 0.00 C ATOM 343 O LYS A 22 -9.784 2.295 -1.472 1.00 0.00 O ATOM 344 CB LYS A 22 -8.661 2.786 1.653 1.00 0.00 C ATOM 345 CG LYS A 22 -9.099 2.632 3.100 1.00 0.00 C ATOM 346 CD LYS A 22 -8.708 3.859 3.920 1.00 0.00 C ATOM 347 CE LYS A 22 -9.104 3.714 5.390 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.569 3.623 5.578 1.00 0.00 N ATOM 0 H LYS A 22 -7.517 0.524 1.622 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.107 1.395 0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.577 2.899 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.086 3.709 1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.179 2.489 3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.641 1.741 3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.632 4.016 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.188 4.743 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.632 2.823 5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.722 4.566 5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.790 3.629 6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.029 4.435 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.919 2.741 5.153 1.00 0.00 H new ATOM 362 N CYS A 23 -7.582 2.165 -1.136 1.00 0.00 N ATOM 363 CA CYS A 23 -7.266 2.740 -2.434 1.00 0.00 C ATOM 364 C CYS A 23 -7.315 1.721 -3.580 1.00 0.00 C ATOM 365 O CYS A 23 -7.520 2.094 -4.734 1.00 0.00 O ATOM 366 CB CYS A 23 -5.904 3.431 -2.385 1.00 0.00 C ATOM 367 SG CYS A 23 -5.676 4.520 -0.933 1.00 0.00 S ATOM 0 H CYS A 23 -6.775 1.857 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.042 3.474 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.122 2.671 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.774 4.020 -3.293 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.529 4.267 -0.377 1.00 0.00 H new ATOM 372 N GLY A 24 -7.115 0.444 -3.282 1.00 0.00 N ATOM 373 CA GLY A 24 -7.127 -0.593 -4.322 1.00 0.00 C ATOM 374 C GLY A 24 -5.787 -0.759 -5.022 1.00 0.00 C ATOM 375 O GLY A 24 -5.437 -1.854 -5.437 1.00 0.00 O ATOM 0 H GLY A 24 -6.943 0.097 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.415 -1.544 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.888 -0.346 -5.063 1.00 0.00 H new ATOM 379 N LYS A 25 -5.063 0.338 -5.162 1.00 0.00 N ATOM 380 CA LYS A 25 -3.736 0.370 -5.792 1.00 0.00 C ATOM 381 C LYS A 25 -2.761 -0.657 -5.193 1.00 0.00 C ATOM 382 O LYS A 25 -2.719 -0.837 -3.955 1.00 0.00 O ATOM 383 CB LYS A 25 -3.124 1.780 -5.663 1.00 0.00 C ATOM 384 CG LYS A 25 -3.659 2.822 -6.642 1.00 0.00 C ATOM 385 CD LYS A 25 -3.158 2.545 -8.059 1.00 0.00 C ATOM 386 CE LYS A 25 -3.582 3.625 -9.052 1.00 0.00 C ATOM 387 NZ LYS A 25 -5.041 3.671 -9.265 1.00 0.00 N ATOM 0 H LYS A 25 -5.378 1.252 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.884 0.109 -6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.295 2.139 -4.648 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.045 1.702 -5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.749 2.814 -6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.344 3.817 -6.328 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.070 2.473 -8.048 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.538 1.580 -8.393 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.242 4.596 -8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.086 3.448 -10.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.269 4.422 -9.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.367 2.756 -9.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.518 3.868 -8.362 1.00 0.00 H new ATOM 401 N PRO A 26 -2.003 -1.376 -6.061 1.00 0.00 N ATOM 402 CA PRO A 26 -0.946 -2.262 -5.623 1.00 0.00 C ATOM 403 C PRO A 26 0.253 -1.456 -5.160 1.00 0.00 C ATOM 404 O PRO A 26 0.792 -0.605 -5.893 1.00 0.00 O ATOM 405 CB PRO A 26 -0.574 -3.102 -6.853 1.00 0.00 C ATOM 406 CG PRO A 26 -1.490 -2.669 -7.953 1.00 0.00 C ATOM 407 CD PRO A 26 -2.148 -1.382 -7.527 1.00 0.00 C ATOM 0 HA PRO A 26 -1.262 -2.886 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.468 -2.944 -7.131 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.691 -4.166 -6.647 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.933 -2.525 -8.879 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.240 -3.435 -8.148 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.663 -0.517 -7.980 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.196 -1.352 -7.825 1.00 0.00 H new ATOM 415 N LEU A 27 0.633 -1.694 -3.965 1.00 0.00 N ATOM 416 CA LEU A 27 1.722 -1.019 -3.337 1.00 0.00 C ATOM 417 C LEU A 27 2.878 -1.964 -3.326 1.00 0.00 C ATOM 418 O LEU A 27 2.665 -3.178 -3.408 1.00 0.00 O ATOM 419 CB LEU A 27 1.354 -0.757 -1.879 1.00 0.00 C ATOM 420 CG LEU A 27 -0.060 -0.254 -1.607 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.287 -0.135 -0.117 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.321 1.065 -2.313 1.00 0.00 C ATOM 0 H LEU A 27 0.184 -2.388 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 27 1.951 -0.089 -3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.499 -1.682 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.057 -0.028 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.769 -0.978 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.299 0.225 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.157 -1.111 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.431 0.568 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.337 1.397 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.388 1.814 -1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.201 0.932 -3.388 1.00 0.00 H new ATOM 434 N ALA A 28 4.081 -1.449 -3.246 1.00 0.00 N ATOM 435 CA ALA A 28 5.220 -2.301 -3.017 1.00 0.00 C ATOM 436 C ALA A 28 5.036 -2.909 -1.642 1.00 0.00 C ATOM 437 O ALA A 28 4.555 -2.227 -0.730 1.00 0.00 O ATOM 438 CB ALA A 28 6.519 -1.518 -3.124 1.00 0.00 C ATOM 0 H ALA A 28 4.295 -0.456 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 28 5.284 -3.085 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.362 -2.186 -2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.602 -1.086 -4.121 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.525 -0.720 -2.381 1.00 0.00 H new ATOM 444 N LEU A 29 5.361 -4.170 -1.517 1.00 0.00 N ATOM 445 CA LEU A 29 5.092 -4.973 -0.320 1.00 0.00 C ATOM 446 C LEU A 29 5.434 -4.240 1.005 1.00 0.00 C ATOM 447 O LEU A 29 4.566 -4.078 1.858 1.00 0.00 O ATOM 448 CB LEU A 29 5.874 -6.282 -0.456 1.00 0.00 C ATOM 449 CG LEU A 29 5.411 -7.522 0.325 1.00 0.00 C ATOM 450 CD1 LEU A 29 5.561 -7.370 1.827 1.00 0.00 C ATOM 451 CD2 LEU A 29 3.989 -7.866 -0.056 1.00 0.00 C ATOM 0 H LEU A 29 5.832 -4.693 -2.255 1.00 0.00 H new ATOM 0 HA LEU A 29 4.021 -5.166 -0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.887 -6.547 -1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.905 -6.079 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 29 6.067 -8.347 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.217 -8.279 2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.609 -7.198 2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.965 -6.524 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.666 -8.746 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.336 -7.026 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.939 -8.074 -1.125 1.00 0.00 H new ATOM 463 N THR A 30 6.645 -3.751 1.148 1.00 0.00 N ATOM 464 CA THR A 30 7.032 -3.090 2.384 1.00 0.00 C ATOM 465 C THR A 30 6.758 -1.562 2.335 1.00 0.00 C ATOM 466 O THR A 30 7.089 -0.820 3.264 1.00 0.00 O ATOM 467 CB THR A 30 8.508 -3.416 2.808 1.00 0.00 C ATOM 468 OG1 THR A 30 8.780 -2.925 4.135 1.00 0.00 O ATOM 469 CG2 THR A 30 9.519 -2.821 1.843 1.00 0.00 C ATOM 0 H THR A 30 7.374 -3.795 0.436 1.00 0.00 H new ATOM 0 HA THR A 30 6.395 -3.502 3.167 1.00 0.00 H new ATOM 0 HB THR A 30 8.607 -4.501 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.351 -2.052 4.255 1.00 0.00 H new ATOM 0 HG21 THR A 30 10.527 -3.070 2.173 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.353 -3.228 0.845 1.00 0.00 H new ATOM 0 HG23 THR A 30 9.403 -1.737 1.817 1.00 0.00 H new ATOM 477 N ALA A 31 6.117 -1.101 1.273 1.00 0.00 N ATOM 478 CA ALA A 31 5.786 0.314 1.138 1.00 0.00 C ATOM 479 C ALA A 31 4.411 0.574 1.710 1.00 0.00 C ATOM 480 O ALA A 31 3.947 1.717 1.783 1.00 0.00 O ATOM 481 CB ALA A 31 5.864 0.766 -0.314 1.00 0.00 C ATOM 0 H ALA A 31 5.815 -1.683 0.491 1.00 0.00 H new ATOM 0 HA ALA A 31 6.519 0.895 1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.612 1.824 -0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.875 0.610 -0.690 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.161 0.188 -0.913 1.00 0.00 H new ATOM 487 N ILE A 32 3.777 -0.503 2.151 1.00 0.00 N ATOM 488 CA ILE A 32 2.457 -0.453 2.748 1.00 0.00 C ATOM 489 C ILE A 32 2.490 0.443 4.007 1.00 0.00 C ATOM 490 O ILE A 32 1.550 1.179 4.257 1.00 0.00 O ATOM 491 CB ILE A 32 1.932 -1.920 3.044 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.406 -2.001 3.391 1.00 0.00 C ATOM 493 CG2 ILE A 32 2.768 -2.619 4.116 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.009 -1.507 4.769 1.00 0.00 C ATOM 0 H ILE A 32 4.171 -1.443 2.102 1.00 0.00 H new ATOM 0 HA ILE A 32 1.748 -0.005 2.052 1.00 0.00 H new ATOM 0 HB ILE A 32 2.055 -2.453 2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.144 -1.428 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.089 -3.039 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.375 -3.621 4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.803 -2.688 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.723 -2.047 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.087 -1.616 4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.500 -2.094 5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.263 -0.457 4.876 1.00 0.00 H new ATOM 506 N VAL A 33 3.623 0.431 4.718 1.00 0.00 N ATOM 507 CA VAL A 33 3.805 1.222 5.936 1.00 0.00 C ATOM 508 C VAL A 33 3.631 2.717 5.633 1.00 0.00 C ATOM 509 O VAL A 33 2.696 3.361 6.145 1.00 0.00 O ATOM 510 CB VAL A 33 5.212 0.994 6.563 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.361 1.757 7.879 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.482 -0.490 6.773 1.00 0.00 C ATOM 0 H VAL A 33 4.438 -0.127 4.464 1.00 0.00 H new ATOM 0 HA VAL A 33 3.048 0.896 6.649 1.00 0.00 H new ATOM 0 HB VAL A 33 5.951 1.381 5.862 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.353 1.578 8.293 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.230 2.824 7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.606 1.414 8.586 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.471 -0.621 7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.729 -0.905 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.439 -1.007 5.814 1.00 0.00 H new ATOM 522 N ASP A 34 4.494 3.233 4.753 1.00 0.00 N ATOM 523 CA ASP A 34 4.495 4.657 4.368 1.00 0.00 C ATOM 524 C ASP A 34 3.165 5.033 3.764 1.00 0.00 C ATOM 525 O ASP A 34 2.569 6.097 4.095 1.00 0.00 O ATOM 526 CB ASP A 34 5.599 4.967 3.343 1.00 0.00 C ATOM 527 CG ASP A 34 6.992 4.670 3.830 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.550 5.465 4.627 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.569 3.633 3.417 1.00 0.00 O ATOM 0 H ASP A 34 5.213 2.681 4.285 1.00 0.00 H new ATOM 0 HA ASP A 34 4.680 5.235 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.412 4.390 2.438 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.539 6.020 3.068 1.00 0.00 H new ATOM 534 N HIS A 35 2.684 4.164 2.891 1.00 0.00 N ATOM 535 CA HIS A 35 1.424 4.369 2.246 1.00 0.00 C ATOM 536 C HIS A 35 0.307 4.506 3.274 1.00 0.00 C ATOM 537 O HIS A 35 -0.406 5.474 3.249 1.00 0.00 O ATOM 538 CB HIS A 35 1.112 3.255 1.209 1.00 0.00 C ATOM 539 CG HIS A 35 -0.253 3.388 0.590 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.509 4.033 -0.591 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.437 3.004 1.062 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.811 4.051 -0.818 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.404 3.431 0.210 1.00 0.00 N ATOM 0 H HIS A 35 3.162 3.305 2.619 1.00 0.00 H new ATOM 0 HA HIS A 35 1.488 5.304 1.690 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.865 3.279 0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.190 2.283 1.695 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.199 4.439 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.601 2.445 1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.305 4.485 -1.674 1.00 0.00 H new ATOM 551 N LEU A 36 0.189 3.554 4.184 1.00 0.00 N ATOM 552 CA LEU A 36 -0.882 3.564 5.180 1.00 0.00 C ATOM 553 C LEU A 36 -0.771 4.839 6.030 1.00 0.00 C ATOM 554 O LEU A 36 -1.784 5.449 6.383 1.00 0.00 O ATOM 555 CB LEU A 36 -0.823 2.263 6.033 1.00 0.00 C ATOM 556 CG LEU A 36 -2.063 1.859 6.882 1.00 0.00 C ATOM 557 CD1 LEU A 36 -1.884 0.448 7.407 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.285 2.791 8.059 1.00 0.00 C ATOM 0 H LEU A 36 0.823 2.758 4.258 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.857 3.579 4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.604 1.436 5.357 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.025 2.353 6.712 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.934 1.924 6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.754 0.168 8.001 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.779 -0.241 6.569 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.990 0.402 8.029 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.162 2.467 8.620 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.410 2.771 8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.443 3.806 7.695 1.00 0.00 H new ATOM 570 N GLU A 37 0.454 5.273 6.284 1.00 0.00 N ATOM 571 CA GLU A 37 0.683 6.496 7.037 1.00 0.00 C ATOM 572 C GLU A 37 0.224 7.751 6.290 1.00 0.00 C ATOM 573 O GLU A 37 -0.267 8.687 6.913 1.00 0.00 O ATOM 574 CB GLU A 37 2.151 6.672 7.417 1.00 0.00 C ATOM 575 CG GLU A 37 2.700 5.639 8.366 1.00 0.00 C ATOM 576 CD GLU A 37 4.124 5.929 8.735 1.00 0.00 C ATOM 577 OE1 GLU A 37 5.034 5.519 8.005 1.00 0.00 O ATOM 578 OE2 GLU A 37 4.363 6.603 9.775 1.00 0.00 O ATOM 0 H GLU A 37 1.304 4.797 5.980 1.00 0.00 H new ATOM 0 HA GLU A 37 0.082 6.384 7.939 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.749 6.658 6.506 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.277 7.657 7.866 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.088 5.611 9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.636 4.652 7.907 1.00 0.00 H new ATOM 585 N ASN A 38 0.350 7.774 4.969 1.00 0.00 N ATOM 586 CA ASN A 38 0.088 9.005 4.251 1.00 0.00 C ATOM 587 C ASN A 38 -1.138 8.924 3.363 1.00 0.00 C ATOM 588 O ASN A 38 -1.556 9.919 2.782 1.00 0.00 O ATOM 589 CB ASN A 38 1.371 9.414 3.472 1.00 0.00 C ATOM 590 CG ASN A 38 1.224 10.624 2.558 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.366 11.773 2.985 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.001 10.379 1.289 1.00 0.00 N ATOM 0 H ASN A 38 0.623 6.979 4.392 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.152 9.786 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.163 9.618 4.192 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.697 8.565 2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.941 11.150 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.888 9.418 0.967 1.00 0.00 H new ATOM 599 N HIS A 39 -1.763 7.782 3.324 1.00 0.00 N ATOM 600 CA HIS A 39 -2.807 7.573 2.348 1.00 0.00 C ATOM 601 C HIS A 39 -4.099 8.366 2.576 1.00 0.00 C ATOM 602 O HIS A 39 -4.517 8.597 3.723 1.00 0.00 O ATOM 603 CB HIS A 39 -3.074 6.109 2.049 1.00 0.00 C ATOM 604 CG HIS A 39 -3.946 5.323 3.004 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.614 4.186 2.587 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.209 5.463 4.317 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.268 3.672 3.634 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.021 4.434 4.678 1.00 0.00 N ATOM 0 H HIS A 39 -1.577 6.992 3.942 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.381 8.009 1.444 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.529 6.051 1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.111 5.603 1.987 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.843 6.247 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.889 2.788 3.624 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.385 4.276 5.618 1.00 0.00 H new