USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 34 THR OG1 : rot 170:sc= -0.376 USER MOD Set 1.2: A 36 HIS : no HE2:sc= -0.0366 X(o=-0.41,f=-0.64) USER MOD Set 2.1: A 20 GLN : amide:sc= 0 X(o=-0.2,f=0.28) USER MOD Set 2.2: A 37 CYS SG : rot 46:sc= -0.198 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -116:sc= 0.567 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -4.9 K(o=-4.9,f=-8.1!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 39 LYS NZ :NH3+ 172:sc=-0.00779 (180deg=-0.0412) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.744 -4.262 -6.926 1.00 0.00 N ATOM 224 CA LYS A 17 6.347 -4.600 -7.179 1.00 0.00 C ATOM 225 C LYS A 17 5.777 -5.449 -6.048 1.00 0.00 C ATOM 226 O LYS A 17 4.735 -5.124 -5.479 1.00 0.00 O ATOM 227 CB LYS A 17 6.215 -5.345 -8.508 1.00 0.00 C ATOM 228 CG LYS A 17 6.424 -4.460 -9.725 1.00 0.00 C ATOM 229 CD LYS A 17 7.015 -5.242 -10.887 1.00 0.00 C ATOM 230 CE LYS A 17 7.004 -4.427 -12.170 1.00 0.00 C ATOM 231 NZ LYS A 17 6.704 -5.270 -13.360 1.00 0.00 N ATOM 0 HA LYS A 17 5.779 -3.671 -7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.940 -6.159 -8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.225 -5.798 -8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.472 -4.023 -10.026 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.087 -3.634 -9.466 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.038 -5.533 -10.648 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.448 -6.161 -11.034 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.261 -3.634 -12.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.972 -3.944 -12.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.706 -4.677 -14.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.427 -6.012 -13.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.769 -5.711 -13.246 1.00 0.00 H new ATOM 245 N VAL A 18 6.465 -6.539 -5.728 1.00 0.00 N ATOM 246 CA VAL A 18 6.026 -7.436 -4.666 1.00 0.00 C ATOM 247 C VAL A 18 6.016 -6.724 -3.317 1.00 0.00 C ATOM 248 O VAL A 18 5.139 -6.959 -2.486 1.00 0.00 O ATOM 249 CB VAL A 18 6.929 -8.681 -4.570 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.368 -9.675 -3.564 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.095 -9.330 -5.936 1.00 0.00 C ATOM 0 H VAL A 18 7.329 -6.823 -6.189 1.00 0.00 H new ATOM 0 HA VAL A 18 5.013 -7.751 -4.917 1.00 0.00 H new ATOM 0 HB VAL A 18 7.912 -8.365 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.020 -10.547 -3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.310 -9.205 -2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.371 -9.986 -3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.736 -10.207 -5.847 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.119 -9.631 -6.317 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.549 -8.617 -6.625 1.00 0.00 H new ATOM 261 N ALA A 19 6.998 -5.855 -3.107 1.00 0.00 N ATOM 262 CA ALA A 19 7.105 -5.108 -1.860 1.00 0.00 C ATOM 263 C ALA A 19 5.872 -4.241 -1.628 1.00 0.00 C ATOM 264 O ALA A 19 5.467 -4.012 -0.487 1.00 0.00 O ATOM 265 CB ALA A 19 8.362 -4.251 -1.868 1.00 0.00 C ATOM 0 H ALA A 19 7.732 -5.650 -3.785 1.00 0.00 H new ATOM 0 HA ALA A 19 7.169 -5.824 -1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.431 -3.698 -0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.238 -4.891 -1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.319 -3.550 -2.701 1.00 0.00 H new ATOM 271 N GLN A 20 5.264 -3.781 -2.715 1.00 0.00 N ATOM 272 CA GLN A 20 4.073 -2.959 -2.629 1.00 0.00 C ATOM 273 C GLN A 20 2.846 -3.845 -2.692 1.00 0.00 C ATOM 274 O GLN A 20 1.771 -3.476 -2.219 1.00 0.00 O ATOM 275 CB GLN A 20 4.043 -1.933 -3.764 1.00 0.00 C ATOM 276 CG GLN A 20 2.810 -1.044 -3.751 1.00 0.00 C ATOM 277 CD GLN A 20 3.153 0.431 -3.831 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.855 1.200 -2.916 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.782 0.833 -4.928 1.00 0.00 N ATOM 0 H GLN A 20 5.581 -3.966 -3.667 1.00 0.00 H new ATOM 0 HA GLN A 20 4.082 -2.418 -1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.933 -1.306 -3.699 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.092 -2.458 -4.718 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.166 -1.309 -4.590 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.241 -1.232 -2.841 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.009 0.161 -5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.038 1.814 -5.038 1.00 0.00 H new ATOM 288 N GLY A 21 3.021 -5.027 -3.274 1.00 0.00 N ATOM 289 CA GLY A 21 1.929 -5.955 -3.378 1.00 0.00 C ATOM 290 C GLY A 21 1.594 -6.570 -2.039 1.00 0.00 C ATOM 291 O GLY A 21 0.434 -6.859 -1.741 1.00 0.00 O ATOM 0 H GLY A 21 3.902 -5.351 -3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.052 -5.443 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.186 -6.742 -4.087 1.00 0.00 H new ATOM 295 N LEU A 22 2.625 -6.754 -1.230 1.00 0.00 N ATOM 296 CA LEU A 22 2.470 -7.325 0.100 1.00 0.00 C ATOM 297 C LEU A 22 2.081 -6.245 1.102 1.00 0.00 C ATOM 298 O LEU A 22 1.207 -6.453 1.944 1.00 0.00 O ATOM 299 CB LEU A 22 3.764 -8.011 0.543 1.00 0.00 C ATOM 300 CG LEU A 22 4.994 -7.102 0.606 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.169 -6.538 2.007 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.241 -7.862 0.178 1.00 0.00 C ATOM 0 H LEU A 22 3.586 -6.514 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 22 1.675 -8.070 0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.605 -8.450 1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.974 -8.833 -0.142 1.00 0.00 H new ATOM 0 HG LEU A 22 4.843 -6.271 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.048 -5.894 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.287 -5.958 2.279 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.298 -7.356 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.106 -7.200 0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.395 -8.712 0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.117 -8.219 -0.844 1.00 0.00 H new ATOM 314 N CYS A 23 2.728 -5.084 1.005 1.00 0.00 N ATOM 315 CA CYS A 23 2.430 -3.976 1.903 1.00 0.00 C ATOM 316 C CYS A 23 0.978 -3.542 1.746 1.00 0.00 C ATOM 317 O CYS A 23 0.293 -3.250 2.727 1.00 0.00 O ATOM 318 CB CYS A 23 3.362 -2.793 1.621 1.00 0.00 C ATOM 319 SG CYS A 23 4.470 -2.366 3.004 1.00 0.00 S ATOM 0 H CYS A 23 3.456 -4.890 0.318 1.00 0.00 H new ATOM 0 HA CYS A 23 2.589 -4.312 2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.967 -3.023 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.758 -1.921 1.372 1.00 0.00 H new ATOM 324 N ILE A 24 0.518 -3.500 0.500 1.00 0.00 N ATOM 325 CA ILE A 24 -0.849 -3.097 0.200 1.00 0.00 C ATOM 326 C ILE A 24 -1.860 -4.147 0.656 1.00 0.00 C ATOM 327 O ILE A 24 -2.854 -3.818 1.299 1.00 0.00 O ATOM 328 CB ILE A 24 -1.037 -2.825 -1.308 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.401 -2.184 -1.567 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.886 -4.109 -2.113 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.605 -0.880 -0.829 1.00 0.00 C ATOM 0 H ILE A 24 1.075 -3.741 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.030 -2.175 0.752 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.261 -2.131 -1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.514 -2.008 -2.637 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.184 -2.884 -1.275 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.023 -3.892 -3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.109 -4.524 -1.953 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.636 -4.831 -1.791 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.593 -0.482 -1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.525 -1.053 0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.844 -0.164 -1.139 1.00 0.00 H new ATOM 343 N SER A 25 -1.604 -5.409 0.320 1.00 0.00 N ATOM 344 CA SER A 25 -2.503 -6.495 0.698 1.00 0.00 C ATOM 345 C SER A 25 -2.573 -6.646 2.215 1.00 0.00 C ATOM 346 O SER A 25 -3.654 -6.601 2.804 1.00 0.00 O ATOM 347 CB SER A 25 -2.042 -7.810 0.064 1.00 0.00 C ATOM 348 OG SER A 25 -0.645 -7.986 0.212 1.00 0.00 O ATOM 0 H SER A 25 -0.785 -5.704 -0.211 1.00 0.00 H new ATOM 0 HA SER A 25 -3.500 -6.250 0.331 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.568 -8.645 0.528 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.302 -7.818 -0.994 1.00 0.00 H new ATOM 0 HG SER A 25 -0.220 -7.983 -0.671 1.00 0.00 H new ATOM 354 N SER A 26 -1.413 -6.826 2.841 1.00 0.00 N ATOM 355 CA SER A 26 -1.341 -6.987 4.290 1.00 0.00 C ATOM 356 C SER A 26 -2.068 -5.854 5.008 1.00 0.00 C ATOM 357 O SER A 26 -2.719 -6.069 6.029 1.00 0.00 O ATOM 358 CB SER A 26 0.119 -7.038 4.743 1.00 0.00 C ATOM 359 OG SER A 26 0.671 -8.328 4.545 1.00 0.00 O ATOM 0 H SER A 26 -0.510 -6.864 2.368 1.00 0.00 H new ATOM 0 HA SER A 26 -1.832 -7.925 4.549 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.701 -6.301 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.185 -6.769 5.797 1.00 0.00 H new ATOM 0 HG SER A 26 1.605 -8.333 4.841 1.00 0.00 H new ATOM 365 N CYS A 27 -1.950 -4.645 4.467 1.00 0.00 N ATOM 366 CA CYS A 27 -2.595 -3.479 5.059 1.00 0.00 C ATOM 367 C CYS A 27 -4.073 -3.408 4.677 1.00 0.00 C ATOM 368 O CYS A 27 -4.869 -2.771 5.365 1.00 0.00 O ATOM 369 CB CYS A 27 -1.879 -2.201 4.621 1.00 0.00 C ATOM 370 SG CYS A 27 -0.477 -1.736 5.687 1.00 0.00 S ATOM 0 H CYS A 27 -1.415 -4.448 3.621 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.530 -3.574 6.143 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.519 -2.330 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.597 -1.381 4.605 1.00 0.00 H new ATOM 375 N LYS A 28 -4.435 -4.062 3.577 1.00 0.00 N ATOM 376 CA LYS A 28 -5.818 -4.067 3.111 1.00 0.00 C ATOM 377 C LYS A 28 -6.693 -4.945 4.002 1.00 0.00 C ATOM 378 O LYS A 28 -7.902 -4.737 4.098 1.00 0.00 O ATOM 379 CB LYS A 28 -5.890 -4.562 1.664 1.00 0.00 C ATOM 380 CG LYS A 28 -6.975 -3.885 0.842 1.00 0.00 C ATOM 381 CD LYS A 28 -6.386 -2.932 -0.186 1.00 0.00 C ATOM 382 CE LYS A 28 -7.431 -2.485 -1.195 1.00 0.00 C ATOM 383 NZ LYS A 28 -6.940 -1.362 -2.042 1.00 0.00 N ATOM 0 H LYS A 28 -3.791 -4.595 2.992 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.192 -3.044 3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.926 -4.396 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.065 -5.638 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.574 -4.642 0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.646 -3.338 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.971 -2.060 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.562 -3.420 -0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.705 -3.327 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.334 -2.175 -0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.682 -1.086 -2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.702 -0.550 -1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.093 -1.665 -2.563 1.00 0.00 H new ATOM 397 N PHE A 29 -6.074 -5.929 4.647 1.00 0.00 N ATOM 398 CA PHE A 29 -6.795 -6.844 5.525 1.00 0.00 C ATOM 399 C PHE A 29 -7.552 -6.095 6.623 1.00 0.00 C ATOM 400 O PHE A 29 -8.507 -6.621 7.193 1.00 0.00 O ATOM 401 CB PHE A 29 -5.824 -7.848 6.153 1.00 0.00 C ATOM 402 CG PHE A 29 -5.897 -9.217 5.540 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.802 -10.154 6.011 1.00 0.00 C ATOM 404 CD2 PHE A 29 -5.060 -9.566 4.492 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.871 -11.415 5.449 1.00 0.00 C ATOM 406 CE2 PHE A 29 -5.124 -10.825 3.926 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.032 -11.750 4.405 1.00 0.00 C ATOM 0 H PHE A 29 -5.073 -6.113 4.578 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.527 -7.377 4.917 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.807 -7.468 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.033 -7.925 7.220 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.461 -9.896 6.827 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.350 -8.846 4.113 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.580 -12.137 5.826 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.465 -11.086 3.111 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.085 -12.734 3.963 1.00 0.00 H new ATOM 417 N GLN A 30 -7.118 -4.874 6.923 1.00 0.00 N ATOM 418 CA GLN A 30 -7.762 -4.074 7.962 1.00 0.00 C ATOM 419 C GLN A 30 -8.849 -3.165 7.386 1.00 0.00 C ATOM 420 O GLN A 30 -9.618 -2.559 8.133 1.00 0.00 O ATOM 421 CB GLN A 30 -6.721 -3.242 8.715 1.00 0.00 C ATOM 422 CG GLN A 30 -5.939 -2.284 7.830 1.00 0.00 C ATOM 423 CD GLN A 30 -5.700 -0.943 8.495 1.00 0.00 C ATOM 424 OE1 GLN A 30 -6.640 -0.277 8.928 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.437 -0.543 8.581 1.00 0.00 N ATOM 0 H GLN A 30 -6.328 -4.419 6.465 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.241 -4.763 8.658 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.223 -2.671 9.496 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.022 -3.915 9.211 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.980 -2.734 7.572 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.481 -2.132 6.897 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.690 -1.129 8.208 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.214 0.350 9.020 1.00 0.00 H new ATOM 434 N ASN A 31 -8.916 -3.072 6.059 1.00 0.00 N ATOM 435 CA ASN A 31 -9.918 -2.236 5.400 1.00 0.00 C ATOM 436 C ASN A 31 -9.830 -0.788 5.878 1.00 0.00 C ATOM 437 O ASN A 31 -10.832 -0.072 5.912 1.00 0.00 O ATOM 438 CB ASN A 31 -11.322 -2.786 5.662 1.00 0.00 C ATOM 439 CG ASN A 31 -12.300 -2.423 4.562 1.00 0.00 C ATOM 440 OD1 ASN A 31 -12.975 -1.395 4.631 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.382 -3.267 3.540 1.00 0.00 N ATOM 0 H ASN A 31 -8.290 -3.564 5.421 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.718 -2.255 4.329 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.272 -3.871 5.757 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.689 -2.399 6.613 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.023 -3.075 2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.803 -4.107 3.525 1.00 0.00 H new ATOM 448 N CYS A 32 -8.627 -0.368 6.247 1.00 0.00 N ATOM 449 CA CYS A 32 -8.397 0.991 6.725 1.00 0.00 C ATOM 450 C CYS A 32 -6.904 1.311 6.717 1.00 0.00 C ATOM 451 O CYS A 32 -6.416 2.072 7.553 1.00 0.00 O ATOM 452 CB CYS A 32 -8.959 1.151 8.142 1.00 0.00 C ATOM 453 SG CYS A 32 -10.178 2.494 8.317 1.00 0.00 S ATOM 0 H CYS A 32 -7.791 -0.952 6.225 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.908 1.686 6.059 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.424 0.212 8.444 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.133 1.334 8.830 1.00 0.00 H new ATOM 458 N GLY A 33 -6.186 0.713 5.771 1.00 0.00 N ATOM 459 CA GLY A 33 -4.758 0.932 5.673 1.00 0.00 C ATOM 460 C GLY A 33 -4.196 0.554 4.315 1.00 0.00 C ATOM 461 O GLY A 33 -4.376 -0.574 3.856 1.00 0.00 O ATOM 0 H GLY A 33 -6.571 0.080 5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.542 1.982 5.871 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.252 0.351 6.445 1.00 0.00 H new ATOM 465 N THR A 34 -3.505 1.490 3.676 1.00 0.00 N ATOM 466 CA THR A 34 -2.898 1.234 2.374 1.00 0.00 C ATOM 467 C THR A 34 -1.383 1.350 2.467 1.00 0.00 C ATOM 468 O THR A 34 -0.860 2.282 3.081 1.00 0.00 O ATOM 469 CB THR A 34 -3.430 2.201 1.316 1.00 0.00 C ATOM 470 OG1 THR A 34 -2.903 1.885 0.041 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.098 3.649 1.601 1.00 0.00 C ATOM 0 H THR A 34 -3.351 2.432 4.037 1.00 0.00 H new ATOM 0 HA THR A 34 -3.163 0.220 2.074 1.00 0.00 H new ATOM 0 HB THR A 34 -4.513 2.084 1.340 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.372 2.404 -0.645 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.506 4.278 0.810 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.533 3.941 2.557 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.016 3.773 1.641 1.00 0.00 H new ATOM 479 N GLY A 35 -0.689 0.396 1.860 1.00 0.00 N ATOM 480 CA GLY A 35 0.762 0.398 1.885 1.00 0.00 C ATOM 481 C GLY A 35 1.364 1.231 0.771 1.00 0.00 C ATOM 482 O GLY A 35 1.291 0.859 -0.400 1.00 0.00 O ATOM 0 H GLY A 35 -1.106 -0.382 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.104 0.782 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.124 -0.627 1.804 1.00 0.00 H new ATOM 486 N HIS A 36 1.962 2.360 1.137 1.00 0.00 N ATOM 487 CA HIS A 36 2.584 3.247 0.160 1.00 0.00 C ATOM 488 C HIS A 36 4.076 3.395 0.439 1.00 0.00 C ATOM 489 O HIS A 36 4.478 3.735 1.552 1.00 0.00 O ATOM 490 CB HIS A 36 1.908 4.619 0.181 1.00 0.00 C ATOM 491 CG HIS A 36 0.556 4.629 -0.463 1.00 0.00 C ATOM 492 ND1 HIS A 36 0.036 3.545 -1.138 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.386 5.600 -0.532 1.00 0.00 C ATOM 494 CE1 HIS A 36 -1.167 3.849 -1.595 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.445 5.090 -1.240 1.00 0.00 N ATOM 0 H HIS A 36 2.029 2.682 2.102 1.00 0.00 H new ATOM 0 HA HIS A 36 2.458 2.806 -0.829 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.812 4.952 1.214 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.549 5.339 -0.328 1.00 0.00 H new ATOM 0 HD1 HIS A 36 0.506 2.649 -1.265 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.316 6.591 -0.109 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.812 3.194 -2.162 1.00 0.00 H new ATOM 504 N CYS A 37 4.892 3.135 -0.576 1.00 0.00 N ATOM 505 CA CYS A 37 6.340 3.236 -0.436 1.00 0.00 C ATOM 506 C CYS A 37 6.799 4.687 -0.537 1.00 0.00 C ATOM 507 O CYS A 37 7.036 5.200 -1.631 1.00 0.00 O ATOM 508 CB CYS A 37 7.036 2.394 -1.508 1.00 0.00 C ATOM 509 SG CYS A 37 6.458 2.723 -3.204 1.00 0.00 S ATOM 0 H CYS A 37 4.576 2.853 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 37 6.611 2.857 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.109 2.578 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.883 1.339 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 37 6.386 4.007 -3.397 1.00 0.00 H new ATOM 514 N GLU A 38 6.926 5.343 0.613 1.00 0.00 N ATOM 515 CA GLU A 38 7.360 6.734 0.655 1.00 0.00 C ATOM 516 C GLU A 38 8.871 6.824 0.835 1.00 0.00 C ATOM 517 O GLU A 38 9.489 5.933 1.419 1.00 0.00 O ATOM 518 CB GLU A 38 6.653 7.478 1.790 1.00 0.00 C ATOM 519 CG GLU A 38 6.993 6.943 3.171 1.00 0.00 C ATOM 520 CD GLU A 38 8.035 7.785 3.881 1.00 0.00 C ATOM 521 OE1 GLU A 38 7.650 8.761 4.559 1.00 0.00 O ATOM 522 OE2 GLU A 38 9.237 7.467 3.761 1.00 0.00 O ATOM 0 H GLU A 38 6.734 4.933 1.527 1.00 0.00 H new ATOM 0 HA GLU A 38 7.096 7.201 -0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.919 8.534 1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.575 7.414 1.640 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.087 6.906 3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.358 5.920 3.081 1.00 0.00 H new ATOM 529 N LYS A 39 9.463 7.900 0.330 1.00 0.00 N ATOM 530 CA LYS A 39 10.904 8.100 0.438 1.00 0.00 C ATOM 531 C LYS A 39 11.267 9.568 0.242 1.00 0.00 C ATOM 532 O LYS A 39 10.739 10.235 -0.647 1.00 0.00 O ATOM 533 CB LYS A 39 11.634 7.240 -0.595 1.00 0.00 C ATOM 534 CG LYS A 39 13.004 6.765 -0.133 1.00 0.00 C ATOM 535 CD LYS A 39 14.124 7.402 -0.944 1.00 0.00 C ATOM 536 CE LYS A 39 15.105 6.359 -1.456 1.00 0.00 C ATOM 537 NZ LYS A 39 15.993 6.907 -2.518 1.00 0.00 N ATOM 0 H LYS A 39 8.968 8.647 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 39 11.215 7.800 1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.019 6.372 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.748 7.812 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.136 7.006 0.922 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.062 5.680 -0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.699 7.948 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.653 8.129 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.712 5.994 -0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.554 5.504 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.733 6.212 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.432 7.107 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.435 7.786 -2.181 1.00 0.00 H new ATOM 551 N ARG A 40 12.174 10.064 1.078 1.00 0.00 N ATOM 552 CA ARG A 40 12.608 11.453 0.996 1.00 0.00 C ATOM 553 C ARG A 40 14.131 11.545 0.950 1.00 0.00 C ATOM 554 O ARG A 40 14.721 11.674 -0.123 1.00 0.00 O ATOM 555 CB ARG A 40 12.065 12.251 2.184 1.00 0.00 C ATOM 556 CG ARG A 40 10.564 12.487 2.123 1.00 0.00 C ATOM 557 CD ARG A 40 10.239 13.923 1.743 1.00 0.00 C ATOM 558 NE ARG A 40 8.879 14.056 1.225 1.00 0.00 N ATOM 559 CZ ARG A 40 8.524 13.739 -0.018 1.00 0.00 C ATOM 560 NH1 ARG A 40 9.425 13.268 -0.873 1.00 0.00 N ATOM 561 NH2 ARG A 40 7.266 13.891 -0.407 1.00 0.00 N ATOM 0 H ARG A 40 12.622 9.525 1.819 1.00 0.00 H new ATOM 0 HA ARG A 40 12.212 11.880 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.304 11.722 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.574 13.214 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.117 11.808 1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.119 12.256 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.359 14.565 2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.949 14.269 0.992 1.00 0.00 H new ATOM 0 HE ARG A 40 8.159 14.413 1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.394 13.148 -0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.148 13.027 -1.824 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.570 14.251 0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.994 13.648 -1.360 1.00 0.00 H new ATOM 575 N GLY A 41 14.763 11.476 2.118 1.00 0.00 N ATOM 576 CA GLY A 41 16.211 11.549 2.181 1.00 0.00 C ATOM 577 C GLY A 41 16.861 10.183 2.084 1.00 0.00 C ATOM 578 O GLY A 41 17.749 9.853 2.871 1.00 0.00 O ATOM 0 H GLY A 41 14.299 11.371 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.576 12.181 1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.508 12.025 3.116 1.00 0.00 H new ATOM 582 N GLY A 42 16.414 9.383 1.120 1.00 0.00 N ATOM 583 CA GLY A 42 16.965 8.054 0.945 1.00 0.00 C ATOM 584 C GLY A 42 16.495 7.093 2.017 1.00 0.00 C ATOM 585 O GLY A 42 17.221 6.174 2.399 1.00 0.00 O ATOM 0 H GLY A 42 15.680 9.633 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.680 7.670 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.053 8.109 0.961 1.00 0.00 H new ATOM 589 N ARG A 43 15.277 7.306 2.505 1.00 0.00 N ATOM 590 CA ARG A 43 14.711 6.454 3.544 1.00 0.00 C ATOM 591 C ARG A 43 13.344 5.914 3.128 1.00 0.00 C ATOM 592 O ARG A 43 12.315 6.526 3.409 1.00 0.00 O ATOM 593 CB ARG A 43 14.592 7.231 4.856 1.00 0.00 C ATOM 594 CG ARG A 43 15.335 6.585 6.015 1.00 0.00 C ATOM 595 CD ARG A 43 15.134 7.360 7.307 1.00 0.00 C ATOM 596 NE ARG A 43 15.911 6.797 8.409 1.00 0.00 N ATOM 597 CZ ARG A 43 15.592 5.669 9.039 1.00 0.00 C ATOM 598 NH1 ARG A 43 14.514 4.983 8.682 1.00 0.00 N ATOM 599 NH2 ARG A 43 16.354 5.226 10.031 1.00 0.00 N ATOM 0 H ARG A 43 14.664 8.061 2.198 1.00 0.00 H new ATOM 0 HA ARG A 43 15.381 5.607 3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 43 14.975 8.240 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.538 7.326 5.118 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.987 5.561 6.146 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.399 6.533 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.422 8.400 7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.076 7.357 7.571 1.00 0.00 H new ATOM 0 HE ARG A 43 16.746 7.297 8.713 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.924 5.319 7.921 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.275 4.119 9.169 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.183 5.750 10.310 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.110 4.362 10.514 1.00 0.00 H new ATOM 613 N PRO A 44 13.317 4.754 2.449 1.00 0.00 N ATOM 614 CA PRO A 44 12.069 4.132 1.996 1.00 0.00 C ATOM 615 C PRO A 44 11.279 3.515 3.145 1.00 0.00 C ATOM 616 O PRO A 44 11.794 2.677 3.887 1.00 0.00 O ATOM 617 CB PRO A 44 12.547 3.047 1.032 1.00 0.00 C ATOM 618 CG PRO A 44 13.910 2.689 1.515 1.00 0.00 C ATOM 619 CD PRO A 44 14.501 3.957 2.071 1.00 0.00 C ATOM 0 HA PRO A 44 11.392 4.856 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.882 2.183 1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.573 3.412 0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.862 1.913 2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.521 2.298 0.702 1.00 0.00 H new ATOM 0 HD2 PRO A 44 15.141 3.758 2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.112 4.473 1.331 1.00 0.00 H new ATOM 627 N THR A 45 10.025 3.932 3.288 1.00 0.00 N ATOM 628 CA THR A 45 9.164 3.420 4.347 1.00 0.00 C ATOM 629 C THR A 45 7.815 2.978 3.786 1.00 0.00 C ATOM 630 O THR A 45 7.439 3.358 2.677 1.00 0.00 O ATOM 631 CB THR A 45 8.958 4.484 5.426 1.00 0.00 C ATOM 632 OG1 THR A 45 10.203 4.944 5.920 1.00 0.00 O ATOM 633 CG2 THR A 45 8.150 3.991 6.607 1.00 0.00 C ATOM 0 H THR A 45 9.583 4.624 2.683 1.00 0.00 H new ATOM 0 HA THR A 45 9.654 2.553 4.791 1.00 0.00 H new ATOM 0 HB THR A 45 8.405 5.287 4.938 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.051 5.625 6.608 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.042 4.795 7.335 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.164 3.674 6.267 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.662 3.148 7.071 1.00 0.00 H new ATOM 641 N CYS A 46 7.092 2.174 4.559 1.00 0.00 N ATOM 642 CA CYS A 46 5.785 1.680 4.139 1.00 0.00 C ATOM 643 C CYS A 46 4.690 2.159 5.088 1.00 0.00 C ATOM 644 O CYS A 46 4.502 1.599 6.168 1.00 0.00 O ATOM 645 CB CYS A 46 5.792 0.150 4.076 1.00 0.00 C ATOM 646 SG CYS A 46 5.182 -0.532 2.500 1.00 0.00 S ATOM 0 H CYS A 46 7.389 1.851 5.480 1.00 0.00 H new ATOM 0 HA CYS A 46 5.576 2.077 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.809 -0.205 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.180 -0.239 4.889 1.00 0.00 H new ATOM 651 N VAL A 47 3.967 3.197 4.677 1.00 0.00 N ATOM 652 CA VAL A 47 2.888 3.745 5.490 1.00 0.00 C ATOM 653 C VAL A 47 1.625 2.903 5.356 1.00 0.00 C ATOM 654 O VAL A 47 1.295 2.433 4.268 1.00 0.00 O ATOM 655 CB VAL A 47 2.571 5.200 5.097 1.00 0.00 C ATOM 656 CG1 VAL A 47 3.768 6.099 5.365 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.150 5.282 3.638 1.00 0.00 C ATOM 0 H VAL A 47 4.109 3.674 3.787 1.00 0.00 H new ATOM 0 HA VAL A 47 3.227 3.726 6.526 1.00 0.00 H new ATOM 0 HB VAL A 47 1.740 5.548 5.710 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.525 7.123 5.081 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.018 6.066 6.426 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.621 5.753 4.781 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.930 6.318 3.380 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.957 4.914 3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.260 4.673 3.481 1.00 0.00 H new ATOM 667 N CYS A 48 0.926 2.708 6.469 1.00 0.00 N ATOM 668 CA CYS A 48 -0.298 1.912 6.474 1.00 0.00 C ATOM 669 C CYS A 48 -1.499 2.755 6.892 1.00 0.00 C ATOM 670 O CYS A 48 -1.781 2.899 8.081 1.00 0.00 O ATOM 671 CB CYS A 48 -0.142 0.724 7.425 1.00 0.00 C ATOM 672 SG CYS A 48 -1.339 -0.619 7.144 1.00 0.00 S ATOM 0 H CYS A 48 1.185 3.089 7.379 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.472 1.548 5.462 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.867 0.323 7.325 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.244 1.078 8.451 1.00 0.00 H new ATOM 677 N ASP A 49 -2.205 3.312 5.911 1.00 0.00 N ATOM 678 CA ASP A 49 -3.377 4.140 6.200 1.00 0.00 C ATOM 679 C ASP A 49 -4.293 4.272 4.985 1.00 0.00 C ATOM 680 O ASP A 49 -3.870 4.738 3.931 1.00 0.00 O ATOM 681 CB ASP A 49 -2.937 5.527 6.670 1.00 0.00 C ATOM 682 CG ASP A 49 -2.746 5.596 8.173 1.00 0.00 C ATOM 683 OD1 ASP A 49 -3.751 5.480 8.905 1.00 0.00 O ATOM 684 OD2 ASP A 49 -1.590 5.765 8.617 1.00 0.00 O ATOM 0 H ASP A 49 -1.991 3.208 4.919 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.941 3.646 6.991 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.004 5.796 6.175 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.682 6.263 6.367 1.00 0.00 H new ATOM 689 N ARG A 50 -5.549 3.860 5.142 1.00 0.00 N ATOM 690 CA ARG A 50 -6.529 3.944 4.061 1.00 0.00 C ATOM 691 C ARG A 50 -7.948 3.858 4.608 1.00 0.00 C ATOM 692 O ARG A 50 -8.698 2.943 4.269 1.00 0.00 O ATOM 693 CB ARG A 50 -6.303 2.844 3.024 1.00 0.00 C ATOM 694 CG ARG A 50 -6.848 3.194 1.646 1.00 0.00 C ATOM 695 CD ARG A 50 -8.198 2.541 1.390 1.00 0.00 C ATOM 696 NE ARG A 50 -8.144 1.088 1.527 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.115 0.270 1.129 1.00 0.00 C ATOM 698 NH1 ARG A 50 -10.216 0.758 0.570 1.00 0.00 N ATOM 699 NH2 ARG A 50 -8.986 -1.040 1.288 1.00 0.00 N ATOM 0 H ARG A 50 -5.913 3.464 6.009 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.398 4.910 3.574 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.235 2.643 2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.775 1.925 3.371 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.945 4.276 1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.139 2.874 0.883 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.932 2.943 2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.539 2.797 0.387 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.313 0.676 1.953 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.321 1.765 0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -10.957 0.126 0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.142 -1.421 1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.731 -1.667 0.983 1.00 0.00 H new ATOM 713 N CYS A 51 -8.314 4.807 5.457 1.00 0.00 N ATOM 714 CA CYS A 51 -9.645 4.818 6.043 1.00 0.00 C ATOM 715 C CYS A 51 -10.603 5.662 5.206 1.00 0.00 C ATOM 716 O CYS A 51 -10.195 6.633 4.569 1.00 0.00 O ATOM 717 CB CYS A 51 -9.596 5.351 7.476 1.00 0.00 C ATOM 718 SG CYS A 51 -9.039 4.128 8.708 1.00 0.00 S ATOM 0 H CYS A 51 -7.712 5.575 5.754 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.012 3.792 6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.930 6.213 7.509 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -10.589 5.705 7.755 1.00 0.00 H new