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= 0.289 USER MOD Set 1.2: A 23 CYS SG : rot 142:sc= 0.321 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.736 X(o=-0.72,f=-1.1) USER MOD Set 1.4: A 39 HIS : no HD1:sc= -0.599 K(o=-0.72,f=-0.15) USER MOD Single : A 16 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.11) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -153:sc= -0.903! (180deg=-3.29!) 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= -0.396 K(o=-0.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 237 N GLN A 16 7.032 -8.003 -3.821 1.00 0.00 N ATOM 238 CA GLN A 16 5.684 -8.237 -4.238 1.00 0.00 C ATOM 239 C GLN A 16 4.814 -7.077 -3.894 1.00 0.00 C ATOM 240 O GLN A 16 5.188 -6.209 -3.074 1.00 0.00 O ATOM 241 CB GLN A 16 5.146 -9.515 -3.601 1.00 0.00 C ATOM 242 CG GLN A 16 5.904 -10.766 -4.006 1.00 0.00 C ATOM 243 CD GLN A 16 5.807 -11.058 -5.487 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.912 -11.759 -5.932 1.00 0.00 O ATOM 245 NE2 GLN A 16 6.708 -10.521 -6.257 1.00 0.00 N ATOM 0 HA GLN A 16 5.677 -8.357 -5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.184 -9.413 -2.516 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.097 -9.632 -3.874 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.953 -10.655 -3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.516 -11.617 -3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.443 -9.940 -5.854 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.679 -10.681 -7.264 1.00 0.00 H new ATOM 254 N TYR A 17 3.670 -7.050 -4.500 1.00 0.00 N ATOM 255 CA TYR A 17 2.757 -5.985 -4.328 1.00 0.00 C ATOM 256 C TYR A 17 1.528 -6.469 -3.611 1.00 0.00 C ATOM 257 O TYR A 17 1.229 -7.677 -3.579 1.00 0.00 O ATOM 258 CB TYR A 17 2.396 -5.365 -5.679 1.00 0.00 C ATOM 259 CG TYR A 17 3.607 -4.929 -6.466 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.174 -3.678 -6.282 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.198 -5.787 -7.383 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.294 -3.295 -6.992 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.311 -5.417 -8.087 1.00 0.00 C ATOM 264 CZ TYR A 17 5.857 -4.172 -7.893 1.00 0.00 C ATOM 265 OH TYR A 17 6.977 -3.804 -8.605 1.00 0.00 O ATOM 0 H TYR A 17 3.347 -7.780 -5.135 1.00 0.00 H new ATOM 0 HA TYR A 17 3.227 -5.212 -3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.829 -6.088 -6.265 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.745 -4.506 -5.517 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.733 -2.993 -5.573 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.771 -6.766 -7.544 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.725 -2.316 -6.842 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.759 -6.101 -8.793 1.00 0.00 H new ATOM 0 HH TYR A 17 7.246 -4.539 -9.195 1.00 0.00 H new ATOM 275 N ARG A 18 0.870 -5.547 -2.999 1.00 0.00 N ATOM 276 CA ARG A 18 -0.336 -5.770 -2.269 1.00 0.00 C ATOM 277 C ARG A 18 -1.271 -4.604 -2.498 1.00 0.00 C ATOM 278 O ARG A 18 -0.860 -3.447 -2.384 1.00 0.00 O ATOM 279 CB ARG A 18 -0.024 -5.940 -0.773 1.00 0.00 C ATOM 280 CG ARG A 18 0.896 -4.866 -0.180 1.00 0.00 C ATOM 281 CD ARG A 18 1.146 -5.127 1.292 1.00 0.00 C ATOM 282 NE ARG A 18 -0.085 -5.005 2.069 1.00 0.00 N ATOM 283 CZ ARG A 18 -0.303 -5.501 3.288 1.00 0.00 C ATOM 284 NH1 ARG A 18 0.638 -6.201 3.919 1.00 0.00 N ATOM 285 NH2 ARG A 18 -1.471 -5.291 3.872 1.00 0.00 N ATOM 0 H ARG A 18 1.169 -4.572 -2.991 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.817 -6.685 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.963 -5.940 -0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.436 -6.916 -0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.844 -4.854 -0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.445 -3.882 -0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.562 -6.126 1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.887 -4.422 1.668 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.853 -4.490 1.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.539 -6.364 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.457 -6.574 4.851 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.193 -4.755 3.390 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.650 -5.665 4.804 1.00 0.00 H new ATOM 299 N VAL A 19 -2.492 -4.889 -2.867 1.00 0.00 N ATOM 300 CA VAL A 19 -3.465 -3.843 -3.098 1.00 0.00 C ATOM 301 C VAL A 19 -3.919 -3.266 -1.780 1.00 0.00 C ATOM 302 O VAL A 19 -3.992 -3.975 -0.770 1.00 0.00 O ATOM 303 CB VAL A 19 -4.696 -4.320 -3.916 1.00 0.00 C ATOM 304 CG1 VAL A 19 -4.269 -4.915 -5.241 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.564 -5.293 -3.134 1.00 0.00 C ATOM 0 H VAL A 19 -2.841 -5.836 -3.015 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.968 -3.079 -3.696 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.307 -3.440 -4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.150 -5.241 -5.794 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.734 -4.164 -5.822 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.616 -5.769 -5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.412 -5.598 -3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.976 -6.171 -2.866 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.927 -4.809 -2.228 1.00 0.00 H new ATOM 315 N CYS A 20 -4.156 -1.997 -1.763 1.00 0.00 N ATOM 316 CA CYS A 20 -4.614 -1.351 -0.571 1.00 0.00 C ATOM 317 C CYS A 20 -6.102 -1.577 -0.359 1.00 0.00 C ATOM 318 O CYS A 20 -6.877 -1.606 -1.332 1.00 0.00 O ATOM 319 CB CYS A 20 -4.312 0.139 -0.609 1.00 0.00 C ATOM 320 SG CYS A 20 -4.987 1.061 0.818 1.00 0.00 S ATOM 0 H CYS A 20 -4.040 -1.379 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.077 -1.794 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.232 0.281 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.719 0.560 -1.528 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.297 2.268 0.448 1.00 0.00 H new ATOM 325 N GLU A 21 -6.469 -1.737 0.907 1.00 0.00 N ATOM 326 CA GLU A 21 -7.841 -1.894 1.385 1.00 0.00 C ATOM 327 C GLU A 21 -8.793 -0.881 0.731 1.00 0.00 C ATOM 328 O GLU A 21 -9.766 -1.262 0.093 1.00 0.00 O ATOM 329 CB GLU A 21 -7.812 -1.785 2.943 1.00 0.00 C ATOM 330 CG GLU A 21 -9.149 -1.811 3.708 1.00 0.00 C ATOM 331 CD GLU A 21 -9.871 -0.469 3.756 1.00 0.00 C ATOM 332 OE1 GLU A 21 -9.225 0.565 4.069 1.00 0.00 O ATOM 333 OE2 GLU A 21 -11.087 -0.420 3.499 1.00 0.00 O ATOM 0 H GLU A 21 -5.787 -1.762 1.665 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.235 -2.870 1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.198 -2.603 3.321 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.301 -0.857 3.201 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.805 -2.547 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.964 -2.147 4.728 1.00 0.00 H new ATOM 340 N LYS A 22 -8.486 0.389 0.841 1.00 0.00 N ATOM 341 CA LYS A 22 -9.385 1.391 0.312 1.00 0.00 C ATOM 342 C LYS A 22 -8.971 1.966 -1.033 1.00 0.00 C ATOM 343 O LYS A 22 -9.820 2.267 -1.856 1.00 0.00 O ATOM 344 CB LYS A 22 -9.639 2.500 1.320 1.00 0.00 C ATOM 345 CG LYS A 22 -8.393 3.195 1.865 1.00 0.00 C ATOM 346 CD LYS A 22 -8.737 4.339 2.842 1.00 0.00 C ATOM 347 CE LYS A 22 -9.259 3.871 4.224 1.00 0.00 C ATOM 348 NZ LYS A 22 -10.490 3.037 4.178 1.00 0.00 N ATOM 0 H LYS A 22 -7.640 0.750 1.282 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.318 0.858 0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.277 3.251 0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.197 2.083 2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.765 2.463 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.810 3.593 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.847 4.951 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.490 4.979 2.381 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.472 3.304 4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.455 4.749 4.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.016 3.146 5.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.087 3.343 3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.228 2.039 4.050 1.00 0.00 H new ATOM 362 N CYS A 23 -7.686 2.107 -1.271 1.00 0.00 N ATOM 363 CA CYS A 23 -7.248 2.757 -2.502 1.00 0.00 C ATOM 364 C CYS A 23 -7.235 1.791 -3.692 1.00 0.00 C ATOM 365 O CYS A 23 -7.222 2.215 -4.834 1.00 0.00 O ATOM 366 CB CYS A 23 -5.866 3.380 -2.324 1.00 0.00 C ATOM 367 SG CYS A 23 -5.698 4.429 -0.836 1.00 0.00 S ATOM 0 H CYS A 23 -6.938 1.793 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.971 3.543 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.124 2.583 -2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.635 3.979 -3.205 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.516 4.264 -0.320 1.00 0.00 H new ATOM 372 N GLY A 24 -7.200 0.485 -3.423 1.00 0.00 N ATOM 373 CA GLY A 24 -7.181 -0.517 -4.502 1.00 0.00 C ATOM 374 C GLY A 24 -5.811 -0.675 -5.167 1.00 0.00 C ATOM 375 O GLY A 24 -5.438 -1.768 -5.573 1.00 0.00 O ATOM 0 H GLY A 24 -7.184 0.095 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.493 -1.480 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.913 -0.237 -5.259 1.00 0.00 H new ATOM 379 N LYS A 25 -5.100 0.432 -5.297 1.00 0.00 N ATOM 380 CA LYS A 25 -3.753 0.491 -5.859 1.00 0.00 C ATOM 381 C LYS A 25 -2.799 -0.506 -5.197 1.00 0.00 C ATOM 382 O LYS A 25 -2.865 -0.711 -3.976 1.00 0.00 O ATOM 383 CB LYS A 25 -3.191 1.893 -5.691 1.00 0.00 C ATOM 384 CG LYS A 25 -3.961 2.960 -6.441 1.00 0.00 C ATOM 385 CD LYS A 25 -3.229 4.280 -6.386 1.00 0.00 C ATOM 386 CE LYS A 25 -3.180 4.861 -4.974 1.00 0.00 C ATOM 387 NZ LYS A 25 -2.347 6.077 -4.906 1.00 0.00 N ATOM 0 H LYS A 25 -5.451 1.345 -5.007 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.834 0.229 -6.914 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.181 2.145 -4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.155 1.901 -6.030 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.097 2.656 -7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.955 3.071 -6.008 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.213 4.144 -6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.718 4.991 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.192 5.095 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.785 4.112 -4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.340 6.439 -3.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.375 5.849 -5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.738 6.801 -5.542 1.00 0.00 H new ATOM 401 N PRO A 26 -1.936 -1.161 -5.994 1.00 0.00 N ATOM 402 CA PRO A 26 -0.941 -2.092 -5.486 1.00 0.00 C ATOM 403 C PRO A 26 0.324 -1.381 -4.972 1.00 0.00 C ATOM 404 O PRO A 26 0.938 -0.563 -5.674 1.00 0.00 O ATOM 405 CB PRO A 26 -0.615 -2.959 -6.704 1.00 0.00 C ATOM 406 CG PRO A 26 -0.836 -2.068 -7.882 1.00 0.00 C ATOM 407 CD PRO A 26 -1.886 -1.062 -7.475 1.00 0.00 C ATOM 0 HA PRO A 26 -1.311 -2.657 -4.630 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.413 -3.319 -6.669 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.259 -3.837 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.089 -1.567 -8.167 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.167 -2.644 -8.746 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.619 -0.056 -7.797 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.853 -1.294 -7.922 1.00 0.00 H new ATOM 415 N LEU A 27 0.677 -1.670 -3.749 1.00 0.00 N ATOM 416 CA LEU A 27 1.870 -1.137 -3.129 1.00 0.00 C ATOM 417 C LEU A 27 2.871 -2.230 -2.970 1.00 0.00 C ATOM 418 O LEU A 27 2.495 -3.383 -2.820 1.00 0.00 O ATOM 419 CB LEU A 27 1.589 -0.556 -1.722 1.00 0.00 C ATOM 420 CG LEU A 27 0.755 0.715 -1.619 1.00 0.00 C ATOM 421 CD1 LEU A 27 1.314 1.780 -2.522 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.719 0.466 -1.889 1.00 0.00 C ATOM 0 H LEU A 27 0.140 -2.290 -3.143 1.00 0.00 H new ATOM 0 HA LEU A 27 2.238 -0.339 -3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.091 -1.329 -1.137 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.549 -0.363 -1.244 1.00 0.00 H new ATOM 0 HG LEU A 27 0.817 1.068 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.709 2.682 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.340 2.003 -2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.299 1.427 -3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.268 1.404 -1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.842 0.065 -2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.106 -0.249 -1.163 1.00 0.00 H new ATOM 434 N ALA A 28 4.128 -1.885 -2.995 1.00 0.00 N ATOM 435 CA ALA A 28 5.169 -2.835 -2.728 1.00 0.00 C ATOM 436 C ALA A 28 5.150 -3.127 -1.238 1.00 0.00 C ATOM 437 O ALA A 28 4.817 -2.238 -0.441 1.00 0.00 O ATOM 438 CB ALA A 28 6.517 -2.272 -3.147 1.00 0.00 C ATOM 0 H ALA A 28 4.458 -0.942 -3.200 1.00 0.00 H new ATOM 0 HA ALA A 28 5.007 -3.752 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.298 -3.004 -2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.503 -2.050 -4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.719 -1.357 -2.589 1.00 0.00 H new ATOM 444 N LEU A 29 5.482 -4.343 -0.859 1.00 0.00 N ATOM 445 CA LEU A 29 5.431 -4.767 0.552 1.00 0.00 C ATOM 446 C LEU A 29 6.243 -3.854 1.497 1.00 0.00 C ATOM 447 O LEU A 29 5.887 -3.692 2.651 1.00 0.00 O ATOM 448 CB LEU A 29 5.834 -6.259 0.749 1.00 0.00 C ATOM 449 CG LEU A 29 7.326 -6.650 0.631 1.00 0.00 C ATOM 450 CD1 LEU A 29 7.510 -8.123 0.957 1.00 0.00 C ATOM 451 CD2 LEU A 29 7.874 -6.366 -0.747 1.00 0.00 C ATOM 0 H LEU A 29 5.794 -5.070 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 29 4.383 -4.666 0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.489 -6.566 1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.279 -6.850 0.020 1.00 0.00 H new ATOM 0 HG LEU A 29 7.879 -6.042 1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.564 -8.386 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.170 -8.316 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.927 -8.725 0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.924 -6.655 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.312 -6.936 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.782 -5.302 -0.963 1.00 0.00 H new ATOM 463 N THR A 30 7.297 -3.255 1.012 1.00 0.00 N ATOM 464 CA THR A 30 8.105 -2.392 1.844 1.00 0.00 C ATOM 465 C THR A 30 7.482 -0.972 1.936 1.00 0.00 C ATOM 466 O THR A 30 7.639 -0.269 2.934 1.00 0.00 O ATOM 467 CB THR A 30 9.524 -2.301 1.263 1.00 0.00 C ATOM 468 OG1 THR A 30 9.934 -3.617 0.837 1.00 0.00 O ATOM 469 CG2 THR A 30 10.511 -1.796 2.313 1.00 0.00 C ATOM 0 H THR A 30 7.619 -3.345 0.048 1.00 0.00 H new ATOM 0 HA THR A 30 8.146 -2.814 2.848 1.00 0.00 H new ATOM 0 HB THR A 30 9.517 -1.604 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.838 -3.573 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.509 -1.740 1.878 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.207 -0.806 2.652 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.523 -2.481 3.161 1.00 0.00 H new ATOM 477 N ALA A 31 6.711 -0.598 0.928 1.00 0.00 N ATOM 478 CA ALA A 31 6.166 0.752 0.844 1.00 0.00 C ATOM 479 C ALA A 31 4.781 0.852 1.468 1.00 0.00 C ATOM 480 O ALA A 31 4.258 1.956 1.659 1.00 0.00 O ATOM 481 CB ALA A 31 6.116 1.207 -0.609 1.00 0.00 C ATOM 0 H ALA A 31 6.447 -1.209 0.155 1.00 0.00 H new ATOM 0 HA ALA A 31 6.829 1.406 1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.707 2.216 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.123 1.201 -1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.482 0.529 -1.181 1.00 0.00 H new ATOM 487 N ILE A 32 4.191 -0.286 1.805 1.00 0.00 N ATOM 488 CA ILE A 32 2.839 -0.305 2.357 1.00 0.00 C ATOM 489 C ILE A 32 2.742 0.452 3.684 1.00 0.00 C ATOM 490 O ILE A 32 1.751 1.103 3.935 1.00 0.00 O ATOM 491 CB ILE A 32 2.240 -1.754 2.496 1.00 0.00 C ATOM 492 CG1 ILE A 32 0.782 -1.724 3.015 1.00 0.00 C ATOM 493 CG2 ILE A 32 3.090 -2.617 3.416 1.00 0.00 C ATOM 494 CD1 ILE A 32 -0.184 -0.925 2.158 1.00 0.00 C ATOM 0 H ILE A 32 4.622 -1.205 1.708 1.00 0.00 H new ATOM 0 HA ILE A 32 2.227 0.220 1.624 1.00 0.00 H new ATOM 0 HB ILE A 32 2.243 -2.191 1.497 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.417 -2.748 3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.779 -1.310 4.023 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.650 -3.611 3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.099 -2.696 3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.131 -2.163 4.406 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.179 -0.962 2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.150 0.111 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.217 -1.350 1.155 1.00 0.00 H new ATOM 506 N VAL A 33 3.792 0.400 4.495 1.00 0.00 N ATOM 507 CA VAL A 33 3.777 1.065 5.798 1.00 0.00 C ATOM 508 C VAL A 33 3.630 2.578 5.603 1.00 0.00 C ATOM 509 O VAL A 33 2.703 3.198 6.140 1.00 0.00 O ATOM 510 CB VAL A 33 5.061 0.754 6.622 1.00 0.00 C ATOM 511 CG1 VAL A 33 4.976 1.367 8.019 1.00 0.00 C ATOM 512 CG2 VAL A 33 5.297 -0.751 6.710 1.00 0.00 C ATOM 0 H VAL A 33 4.659 -0.091 4.278 1.00 0.00 H new ATOM 0 HA VAL A 33 2.926 0.682 6.361 1.00 0.00 H new ATOM 0 HB VAL A 33 5.908 1.204 6.105 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.885 1.135 8.574 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.867 2.448 7.936 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.115 0.955 8.545 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.199 -0.944 7.290 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.444 -1.225 7.196 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.416 -1.160 5.707 1.00 0.00 H new ATOM 522 N ASP A 34 4.504 3.130 4.772 1.00 0.00 N ATOM 523 CA ASP A 34 4.498 4.558 4.445 1.00 0.00 C ATOM 524 C ASP A 34 3.176 4.955 3.824 1.00 0.00 C ATOM 525 O ASP A 34 2.542 5.927 4.253 1.00 0.00 O ATOM 526 CB ASP A 34 5.642 4.896 3.487 1.00 0.00 C ATOM 527 CG ASP A 34 5.623 6.342 3.046 1.00 0.00 C ATOM 528 OD1 ASP A 34 6.035 7.226 3.833 1.00 0.00 O ATOM 529 OD2 ASP A 34 5.201 6.627 1.902 1.00 0.00 O ATOM 0 H ASP A 34 5.240 2.603 4.302 1.00 0.00 H new ATOM 0 HA ASP A 34 4.636 5.117 5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 34 6.594 4.681 3.973 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.579 4.252 2.610 1.00 0.00 H new ATOM 534 N HIS A 35 2.748 4.177 2.838 1.00 0.00 N ATOM 535 CA HIS A 35 1.486 4.409 2.166 1.00 0.00 C ATOM 536 C HIS A 35 0.328 4.401 3.155 1.00 0.00 C ATOM 537 O HIS A 35 -0.452 5.320 3.197 1.00 0.00 O ATOM 538 CB HIS A 35 1.233 3.366 1.035 1.00 0.00 C ATOM 539 CG HIS A 35 -0.161 3.454 0.448 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.482 4.174 -0.672 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.319 2.980 0.931 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.790 4.158 -0.856 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.336 3.433 0.149 1.00 0.00 N ATOM 0 H HIS A 35 3.267 3.372 2.486 1.00 0.00 H new ATOM 0 HA HIS A 35 1.547 5.396 1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.965 3.514 0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.391 2.363 1.431 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.189 4.651 -1.274 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.426 2.344 1.797 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.327 4.636 -1.662 1.00 0.00 H new ATOM 551 N LEU A 36 0.228 3.357 3.944 1.00 0.00 N ATOM 552 CA LEU A 36 -0.897 3.186 4.850 1.00 0.00 C ATOM 553 C LEU A 36 -0.862 4.311 5.902 1.00 0.00 C ATOM 554 O LEU A 36 -1.892 4.729 6.429 1.00 0.00 O ATOM 555 CB LEU A 36 -0.833 1.767 5.473 1.00 0.00 C ATOM 556 CG LEU A 36 -2.160 1.060 5.848 1.00 0.00 C ATOM 557 CD1 LEU A 36 -2.962 1.815 6.886 1.00 0.00 C ATOM 558 CD2 LEU A 36 -2.999 0.790 4.606 1.00 0.00 C ATOM 0 H LEU A 36 0.915 2.604 3.981 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.849 3.262 4.325 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.301 1.122 4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.225 1.829 6.375 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.885 0.108 6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.879 1.268 7.105 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.373 1.917 7.798 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.212 2.805 6.504 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.926 0.293 4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.231 1.733 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.441 0.150 3.922 1.00 0.00 H new ATOM 570 N GLU A 37 0.321 4.828 6.144 1.00 0.00 N ATOM 571 CA GLU A 37 0.517 5.950 7.022 1.00 0.00 C ATOM 572 C GLU A 37 0.015 7.273 6.383 1.00 0.00 C ATOM 573 O GLU A 37 -0.681 8.041 7.039 1.00 0.00 O ATOM 574 CB GLU A 37 2.010 6.074 7.375 1.00 0.00 C ATOM 575 CG GLU A 37 2.373 7.225 8.305 1.00 0.00 C ATOM 576 CD GLU A 37 1.791 7.081 9.683 1.00 0.00 C ATOM 577 OE1 GLU A 37 2.316 6.269 10.472 1.00 0.00 O ATOM 578 OE2 GLU A 37 0.827 7.798 10.027 1.00 0.00 O ATOM 0 H GLU A 37 1.183 4.474 5.729 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.065 5.776 7.927 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.335 5.141 7.837 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.576 6.186 6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.458 7.293 8.382 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.025 8.161 7.867 1.00 0.00 H new ATOM 585 N ASN A 38 0.303 7.521 5.096 1.00 0.00 N ATOM 586 CA ASN A 38 0.028 8.847 4.539 1.00 0.00 C ATOM 587 C ASN A 38 -1.092 8.837 3.556 1.00 0.00 C ATOM 588 O ASN A 38 -1.382 9.866 2.925 1.00 0.00 O ATOM 589 CB ASN A 38 1.274 9.478 3.886 1.00 0.00 C ATOM 590 CG ASN A 38 1.652 8.856 2.532 1.00 0.00 C ATOM 591 OD1 ASN A 38 1.424 7.682 2.275 1.00 0.00 O ATOM 592 ND2 ASN A 38 2.201 9.654 1.655 1.00 0.00 N ATOM 0 H ASN A 38 0.710 6.848 4.446 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.269 9.457 5.392 1.00 0.00 H new ATOM 0 HB2 ASN A 38 1.098 10.545 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.118 9.380 4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.450 9.302 0.731 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.380 10.629 1.895 1.00 0.00 H new ATOM 599 N HIS A 39 -1.725 7.714 3.401 1.00 0.00 N ATOM 600 CA HIS A 39 -2.747 7.623 2.420 1.00 0.00 C ATOM 601 C HIS A 39 -3.963 8.489 2.760 1.00 0.00 C ATOM 602 O HIS A 39 -4.625 8.301 3.791 1.00 0.00 O ATOM 603 CB HIS A 39 -3.103 6.185 2.026 1.00 0.00 C ATOM 604 CG HIS A 39 -3.869 5.328 3.016 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.498 4.152 2.626 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.092 5.451 4.340 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.090 3.618 3.701 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.841 4.392 4.730 1.00 0.00 N ATOM 0 H HIS A 39 -1.551 6.863 3.936 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.323 8.050 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.686 6.229 1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.173 5.667 1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.737 6.250 4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.672 2.708 3.718 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.164 4.222 5.683 1.00 0.00 H new