USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.021 X(o=-0.021,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -74:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.271 K(o=-0.27,f=-2.5!) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.935 USER MOD Single : A 36 HIS : no HD1:sc= -0.0787 K(o=-0.079,f=-0.63) USER MOD Single : A 37 CYS SG : rot 180:sc= 0.162 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.295 -4.606 -7.264 1.00 0.00 N ATOM 224 CA LYS A 17 5.867 -4.861 -7.412 1.00 0.00 C ATOM 225 C LYS A 17 5.361 -5.780 -6.306 1.00 0.00 C ATOM 226 O LYS A 17 4.344 -5.503 -5.671 1.00 0.00 O ATOM 227 CB LYS A 17 5.579 -5.484 -8.779 1.00 0.00 C ATOM 228 CG LYS A 17 5.966 -4.590 -9.945 1.00 0.00 C ATOM 229 CD LYS A 17 6.231 -5.400 -11.205 1.00 0.00 C ATOM 230 CE LYS A 17 5.894 -4.607 -12.456 1.00 0.00 C ATOM 231 NZ LYS A 17 6.839 -4.899 -13.570 1.00 0.00 N ATOM 0 HA LYS A 17 5.343 -3.908 -7.336 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.118 -6.428 -8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.516 -5.717 -8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.168 -3.872 -10.134 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.856 -4.017 -9.686 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.279 -5.699 -11.233 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.639 -6.315 -11.182 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.877 -4.841 -12.772 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.919 -3.541 -12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.575 -4.338 -14.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.806 -4.652 -13.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.796 -5.911 -13.805 1.00 0.00 H new ATOM 245 N VAL A 18 6.078 -6.876 -6.082 1.00 0.00 N ATOM 246 CA VAL A 18 5.702 -7.837 -5.052 1.00 0.00 C ATOM 247 C VAL A 18 5.824 -7.224 -3.662 1.00 0.00 C ATOM 248 O VAL A 18 5.070 -7.569 -2.753 1.00 0.00 O ATOM 249 CB VAL A 18 6.576 -9.104 -5.121 1.00 0.00 C ATOM 250 CG1 VAL A 18 5.986 -10.210 -4.261 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.734 -9.565 -6.563 1.00 0.00 C ATOM 0 H VAL A 18 6.922 -7.121 -6.600 1.00 0.00 H new ATOM 0 HA VAL A 18 4.663 -8.111 -5.237 1.00 0.00 H new ATOM 0 HB VAL A 18 7.564 -8.862 -4.730 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.618 -11.096 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.932 -9.875 -3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.985 -10.453 -4.617 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.354 -10.461 -6.593 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.753 -9.788 -6.983 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.208 -8.776 -7.147 1.00 0.00 H new ATOM 261 N ALA A 19 6.777 -6.312 -3.506 1.00 0.00 N ATOM 262 CA ALA A 19 6.998 -5.648 -2.227 1.00 0.00 C ATOM 263 C ALA A 19 5.836 -4.724 -1.883 1.00 0.00 C ATOM 264 O ALA A 19 5.517 -4.517 -0.709 1.00 0.00 O ATOM 265 CB ALA A 19 8.304 -4.869 -2.256 1.00 0.00 C ATOM 0 H ALA A 19 7.409 -6.016 -4.250 1.00 0.00 H new ATOM 0 HA ALA A 19 7.062 -6.413 -1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.456 -4.378 -1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.131 -5.552 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.262 -4.117 -3.044 1.00 0.00 H new ATOM 271 N GLN A 20 5.186 -4.189 -2.911 1.00 0.00 N ATOM 272 CA GLN A 20 4.051 -3.308 -2.717 1.00 0.00 C ATOM 273 C GLN A 20 2.777 -4.127 -2.715 1.00 0.00 C ATOM 274 O GLN A 20 1.755 -3.709 -2.170 1.00 0.00 O ATOM 275 CB GLN A 20 3.996 -2.247 -3.817 1.00 0.00 C ATOM 276 CG GLN A 20 3.795 -2.822 -5.210 1.00 0.00 C ATOM 277 CD GLN A 20 3.169 -1.825 -6.167 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.803 -1.385 -7.126 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.918 -1.463 -5.909 1.00 0.00 N ATOM 0 H GLN A 20 5.430 -4.354 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 20 4.157 -2.797 -1.760 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.185 -1.552 -3.600 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.921 -1.671 -3.801 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.757 -3.147 -5.607 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.161 -3.706 -5.146 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.430 -1.853 -5.103 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.445 -0.795 -6.517 1.00 0.00 H new ATOM 288 N GLY A 21 2.851 -5.309 -3.319 1.00 0.00 N ATOM 289 CA GLY A 21 1.705 -6.175 -3.364 1.00 0.00 C ATOM 290 C GLY A 21 1.413 -6.779 -2.012 1.00 0.00 C ATOM 291 O GLY A 21 0.257 -7.004 -1.648 1.00 0.00 O ATOM 0 H GLY A 21 3.687 -5.675 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.837 -5.613 -3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.877 -6.970 -4.089 1.00 0.00 H new ATOM 295 N LEU A 22 2.476 -7.025 -1.264 1.00 0.00 N ATOM 296 CA LEU A 22 2.367 -7.594 0.072 1.00 0.00 C ATOM 297 C LEU A 22 2.097 -6.500 1.095 1.00 0.00 C ATOM 298 O LEU A 22 1.263 -6.662 1.984 1.00 0.00 O ATOM 299 CB LEU A 22 3.646 -8.351 0.436 1.00 0.00 C ATOM 300 CG LEU A 22 4.916 -7.498 0.471 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.093 -6.857 1.842 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.131 -8.340 0.111 1.00 0.00 C ATOM 0 H LEU A 22 3.433 -6.838 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 22 1.532 -8.294 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.510 -8.814 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.789 -9.159 -0.282 1.00 0.00 H new ATOM 0 HG LEU A 22 4.818 -6.702 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.001 -6.254 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.235 -6.222 2.060 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.170 -7.636 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.026 -7.719 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.233 -9.157 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.006 -8.749 -0.892 1.00 0.00 H new ATOM 314 N CYS A 23 2.800 -5.377 0.959 1.00 0.00 N ATOM 315 CA CYS A 23 2.618 -4.257 1.873 1.00 0.00 C ATOM 316 C CYS A 23 1.189 -3.733 1.790 1.00 0.00 C ATOM 317 O CYS A 23 0.573 -3.406 2.805 1.00 0.00 O ATOM 318 CB CYS A 23 3.608 -3.135 1.549 1.00 0.00 C ATOM 319 SG CYS A 23 4.522 -2.506 2.995 1.00 0.00 S ATOM 0 H CYS A 23 3.496 -5.221 0.229 1.00 0.00 H new ATOM 0 HA CYS A 23 2.807 -4.607 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.323 -3.498 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.066 -2.309 1.088 1.00 0.00 H new ATOM 324 N ILE A 24 0.669 -3.656 0.569 1.00 0.00 N ATOM 325 CA ILE A 24 -0.687 -3.171 0.343 1.00 0.00 C ATOM 326 C ILE A 24 -1.727 -4.156 0.869 1.00 0.00 C ATOM 327 O ILE A 24 -2.666 -3.765 1.561 1.00 0.00 O ATOM 328 CB ILE A 24 -0.947 -2.905 -1.156 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.290 -2.198 -1.346 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.912 -4.204 -1.951 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.350 -0.831 -0.698 1.00 0.00 C ATOM 0 H ILE A 24 1.167 -3.924 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.780 -2.233 0.891 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.155 -2.256 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.490 -2.095 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.082 -2.822 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.098 -3.991 -3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.067 -4.671 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.680 -4.881 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.331 -0.388 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.182 -0.929 0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.581 -0.190 -1.129 1.00 0.00 H new ATOM 343 N SER A 25 -1.557 -5.434 0.539 1.00 0.00 N ATOM 344 CA SER A 25 -2.487 -6.468 0.982 1.00 0.00 C ATOM 345 C SER A 25 -2.491 -6.586 2.502 1.00 0.00 C ATOM 346 O SER A 25 -3.543 -6.510 3.138 1.00 0.00 O ATOM 347 CB SER A 25 -2.119 -7.814 0.356 1.00 0.00 C ATOM 348 OG SER A 25 -2.902 -8.862 0.901 1.00 0.00 O ATOM 0 H SER A 25 -0.785 -5.777 -0.033 1.00 0.00 H new ATOM 0 HA SER A 25 -3.488 -6.183 0.657 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.267 -7.769 -0.723 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.062 -8.020 0.525 1.00 0.00 H new ATOM 0 HG SER A 25 -2.648 -9.711 0.483 1.00 0.00 H new ATOM 354 N SER A 26 -1.309 -6.774 3.081 1.00 0.00 N ATOM 355 CA SER A 26 -1.175 -6.905 4.528 1.00 0.00 C ATOM 356 C SER A 26 -1.832 -5.730 5.247 1.00 0.00 C ATOM 357 O SER A 26 -2.432 -5.896 6.309 1.00 0.00 O ATOM 358 CB SER A 26 0.301 -6.994 4.919 1.00 0.00 C ATOM 359 OG SER A 26 1.014 -5.848 4.487 1.00 0.00 O ATOM 0 H SER A 26 -0.429 -6.839 2.569 1.00 0.00 H new ATOM 0 HA SER A 26 -1.681 -7.822 4.831 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.388 -7.094 6.001 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.743 -7.888 4.480 1.00 0.00 H new ATOM 0 HG SER A 26 1.143 -5.889 3.516 1.00 0.00 H new ATOM 365 N CYS A 27 -1.714 -4.543 4.661 1.00 0.00 N ATOM 366 CA CYS A 27 -2.296 -3.341 5.247 1.00 0.00 C ATOM 367 C CYS A 27 -3.779 -3.215 4.898 1.00 0.00 C ATOM 368 O CYS A 27 -4.513 -2.467 5.542 1.00 0.00 O ATOM 369 CB CYS A 27 -1.539 -2.101 4.770 1.00 0.00 C ATOM 370 SG CYS A 27 -0.271 -1.513 5.938 1.00 0.00 S ATOM 0 H CYS A 27 -1.221 -4.388 3.782 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.209 -3.421 6.331 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.063 -2.323 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.254 -1.298 4.591 1.00 0.00 H new ATOM 375 N LYS A 28 -4.215 -3.948 3.877 1.00 0.00 N ATOM 376 CA LYS A 28 -5.610 -3.911 3.450 1.00 0.00 C ATOM 377 C LYS A 28 -6.484 -4.780 4.353 1.00 0.00 C ATOM 378 O LYS A 28 -7.695 -4.578 4.440 1.00 0.00 O ATOM 379 CB LYS A 28 -5.733 -4.381 1.999 1.00 0.00 C ATOM 380 CG LYS A 28 -6.715 -3.561 1.175 1.00 0.00 C ATOM 381 CD LYS A 28 -6.097 -3.097 -0.134 1.00 0.00 C ATOM 382 CE LYS A 28 -7.087 -3.192 -1.283 1.00 0.00 C ATOM 383 NZ LYS A 28 -6.445 -3.695 -2.529 1.00 0.00 N ATOM 0 H LYS A 28 -3.623 -4.574 3.331 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.957 -2.880 3.524 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.751 -4.338 1.527 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.046 -5.425 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.603 -4.158 0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.040 -2.695 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.755 -2.067 -0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.219 -3.703 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.905 -3.855 -1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.522 -2.210 -1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.153 -3.745 -3.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.680 -3.049 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.052 -4.643 -2.359 1.00 0.00 H new ATOM 397 N PHE A 29 -5.863 -5.751 5.017 1.00 0.00 N ATOM 398 CA PHE A 29 -6.582 -6.657 5.910 1.00 0.00 C ATOM 399 C PHE A 29 -7.449 -5.890 6.907 1.00 0.00 C ATOM 400 O PHE A 29 -8.499 -6.376 7.330 1.00 0.00 O ATOM 401 CB PHE A 29 -5.592 -7.549 6.661 1.00 0.00 C ATOM 402 CG PHE A 29 -6.065 -8.964 6.827 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.977 -9.291 7.817 1.00 0.00 C ATOM 404 CD2 PHE A 29 -5.598 -9.967 5.993 1.00 0.00 C ATOM 405 CE1 PHE A 29 -7.415 -10.593 7.973 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.032 -11.271 6.144 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.941 -11.584 7.136 1.00 0.00 C ATOM 0 H PHE A 29 -4.861 -5.931 4.954 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.239 -7.276 5.299 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.642 -7.553 6.127 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.403 -7.120 7.645 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.350 -8.520 8.475 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.887 -9.728 5.216 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.127 -10.835 8.748 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.661 -12.044 5.487 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.280 -12.602 7.257 1.00 0.00 H new ATOM 417 N GLN A 30 -7.005 -4.695 7.286 1.00 0.00 N ATOM 418 CA GLN A 30 -7.745 -3.873 8.238 1.00 0.00 C ATOM 419 C GLN A 30 -8.815 -3.034 7.540 1.00 0.00 C ATOM 420 O GLN A 30 -9.748 -2.548 8.179 1.00 0.00 O ATOM 421 CB GLN A 30 -6.788 -2.964 9.014 1.00 0.00 C ATOM 422 CG GLN A 30 -6.163 -1.867 8.166 1.00 0.00 C ATOM 423 CD GLN A 30 -4.832 -1.394 8.714 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.835 -2.114 8.662 1.00 0.00 O ATOM 425 NE2 GLN A 30 -4.809 -0.176 9.244 1.00 0.00 N ATOM 0 H GLN A 30 -6.139 -4.275 6.949 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.246 -4.544 8.936 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.328 -2.507 9.843 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.994 -3.573 9.447 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.023 -2.234 7.149 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.849 -1.022 8.108 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.659 0.387 9.266 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.941 0.196 9.629 1.00 0.00 H new ATOM 434 N ASN A 31 -8.677 -2.865 6.226 1.00 0.00 N ATOM 435 CA ASN A 31 -9.634 -2.082 5.451 1.00 0.00 C ATOM 436 C ASN A 31 -9.583 -0.609 5.848 1.00 0.00 C ATOM 437 O ASN A 31 -10.582 0.104 5.760 1.00 0.00 O ATOM 438 CB ASN A 31 -11.052 -2.629 5.643 1.00 0.00 C ATOM 439 CG ASN A 31 -11.788 -2.800 4.329 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.176 -2.831 3.260 1.00 0.00 O ATOM 441 ND2 ASN A 31 -13.109 -2.911 4.401 1.00 0.00 N ATOM 0 H ASN A 31 -7.913 -3.260 5.678 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.362 -2.164 4.399 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.002 -3.590 6.156 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.615 -1.953 6.287 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.658 -3.027 3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -13.575 -2.880 5.308 1.00 0.00 H new ATOM 448 N CYS A 32 -8.411 -0.161 6.284 1.00 0.00 N ATOM 449 CA CYS A 32 -8.219 1.226 6.695 1.00 0.00 C ATOM 450 C CYS A 32 -6.739 1.595 6.663 1.00 0.00 C ATOM 451 O CYS A 32 -6.281 2.443 7.430 1.00 0.00 O ATOM 452 CB CYS A 32 -8.780 1.445 8.101 1.00 0.00 C ATOM 453 SG CYS A 32 -10.499 2.048 8.133 1.00 0.00 S ATOM 0 H CYS A 32 -7.576 -0.741 6.362 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.754 1.868 5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.726 0.506 8.652 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.146 2.160 8.626 1.00 0.00 H new ATOM 458 N GLY A 33 -5.996 0.948 5.773 1.00 0.00 N ATOM 459 CA GLY A 33 -4.575 1.209 5.653 1.00 0.00 C ATOM 460 C GLY A 33 -4.010 0.750 4.323 1.00 0.00 C ATOM 461 O GLY A 33 -4.104 -0.427 3.975 1.00 0.00 O ATOM 0 H GLY A 33 -6.355 0.243 5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.394 2.277 5.772 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.047 0.704 6.462 1.00 0.00 H new ATOM 465 N THR A 34 -3.415 1.677 3.581 1.00 0.00 N ATOM 466 CA THR A 34 -2.823 1.358 2.289 1.00 0.00 C ATOM 467 C THR A 34 -1.304 1.457 2.366 1.00 0.00 C ATOM 468 O THR A 34 -0.764 2.407 2.933 1.00 0.00 O ATOM 469 CB THR A 34 -3.357 2.294 1.201 1.00 0.00 C ATOM 470 OG1 THR A 34 -2.936 1.863 -0.081 1.00 0.00 O ATOM 471 CG2 THR A 34 -2.912 3.732 1.369 1.00 0.00 C ATOM 0 H THR A 34 -3.330 2.656 3.853 1.00 0.00 H new ATOM 0 HA THR A 34 -3.099 0.336 2.030 1.00 0.00 H new ATOM 0 HB THR A 34 -4.442 2.255 1.298 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.288 2.472 -0.763 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.327 4.338 0.564 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.264 4.112 2.328 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.824 3.782 1.337 1.00 0.00 H new ATOM 479 N GLY A 35 -0.626 0.467 1.799 1.00 0.00 N ATOM 480 CA GLY A 35 0.825 0.451 1.815 1.00 0.00 C ATOM 481 C GLY A 35 1.431 1.241 0.672 1.00 0.00 C ATOM 482 O GLY A 35 1.369 0.821 -0.483 1.00 0.00 O ATOM 0 H GLY A 35 -1.056 -0.328 1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.178 0.860 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.174 -0.580 1.763 1.00 0.00 H new ATOM 486 N HIS A 36 2.022 2.387 0.995 1.00 0.00 N ATOM 487 CA HIS A 36 2.646 3.236 -0.012 1.00 0.00 C ATOM 488 C HIS A 36 4.150 3.332 0.222 1.00 0.00 C ATOM 489 O HIS A 36 4.603 3.433 1.361 1.00 0.00 O ATOM 490 CB HIS A 36 2.026 4.634 0.012 1.00 0.00 C ATOM 491 CG HIS A 36 2.242 5.408 -1.252 1.00 0.00 C ATOM 492 ND1 HIS A 36 2.632 4.822 -2.439 1.00 0.00 N ATOM 493 CD2 HIS A 36 2.121 6.732 -1.511 1.00 0.00 C ATOM 494 CE1 HIS A 36 2.740 5.751 -3.372 1.00 0.00 C ATOM 495 NE2 HIS A 36 2.434 6.918 -2.835 1.00 0.00 N ATOM 0 H HIS A 36 2.082 2.749 1.947 1.00 0.00 H new ATOM 0 HA HIS A 36 2.472 2.787 -0.990 1.00 0.00 H new ATOM 0 HB2 HIS A 36 0.955 4.544 0.195 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.446 5.194 0.847 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.832 7.499 -0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 36 3.029 5.584 -4.399 1.00 0.00 H new ATOM 0 HE2 HIS A 36 2.431 7.813 -3.325 1.00 0.00 H new ATOM 504 N CYS A 37 4.918 3.303 -0.861 1.00 0.00 N ATOM 505 CA CYS A 37 6.373 3.391 -0.763 1.00 0.00 C ATOM 506 C CYS A 37 6.837 4.840 -0.871 1.00 0.00 C ATOM 507 O CYS A 37 7.115 5.336 -1.962 1.00 0.00 O ATOM 508 CB CYS A 37 7.068 2.534 -1.835 1.00 0.00 C ATOM 509 SG CYS A 37 6.081 2.204 -3.335 1.00 0.00 S ATOM 0 H CYS A 37 4.561 3.220 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 37 6.654 3.001 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.992 3.031 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.348 1.580 -1.388 1.00 0.00 H new ATOM 0 HG CYS A 37 6.775 1.477 -4.160 1.00 0.00 H new ATOM 514 N GLU A 38 6.918 5.515 0.271 1.00 0.00 N ATOM 515 CA GLU A 38 7.348 6.908 0.307 1.00 0.00 C ATOM 516 C GLU A 38 8.840 7.010 0.610 1.00 0.00 C ATOM 517 O GLU A 38 9.472 6.029 0.999 1.00 0.00 O ATOM 518 CB GLU A 38 6.545 7.685 1.354 1.00 0.00 C ATOM 519 CG GLU A 38 5.991 9.004 0.838 1.00 0.00 C ATOM 520 CD GLU A 38 6.097 10.119 1.859 1.00 0.00 C ATOM 521 OE1 GLU A 38 7.215 10.639 2.057 1.00 0.00 O ATOM 522 OE2 GLU A 38 5.061 10.473 2.460 1.00 0.00 O ATOM 0 H GLU A 38 6.692 5.120 1.184 1.00 0.00 H new ATOM 0 HA GLU A 38 7.166 7.344 -0.675 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.719 7.064 1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.182 7.880 2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.529 9.291 -0.066 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.946 8.870 0.558 1.00 0.00 H new ATOM 529 N LYS A 39 9.396 8.203 0.427 1.00 0.00 N ATOM 530 CA LYS A 39 10.813 8.432 0.680 1.00 0.00 C ATOM 531 C LYS A 39 11.047 9.836 1.229 1.00 0.00 C ATOM 532 O LYS A 39 10.903 10.825 0.510 1.00 0.00 O ATOM 533 CB LYS A 39 11.622 8.234 -0.604 1.00 0.00 C ATOM 534 CG LYS A 39 12.111 6.808 -0.802 1.00 0.00 C ATOM 535 CD LYS A 39 13.545 6.771 -1.311 1.00 0.00 C ATOM 536 CE LYS A 39 13.617 6.266 -2.744 1.00 0.00 C ATOM 537 NZ LYS A 39 14.828 6.768 -3.450 1.00 0.00 N ATOM 0 H LYS A 39 8.887 9.026 0.104 1.00 0.00 H new ATOM 0 HA LYS A 39 11.144 7.709 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.008 8.521 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.481 8.905 -0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.046 6.266 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.460 6.295 -1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.978 7.770 -1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.144 6.127 -0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.622 5.176 -2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.725 6.581 -3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.840 6.401 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.811 7.808 -3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.680 6.446 -2.949 1.00 0.00 H new ATOM 551 N ARG A 40 11.411 9.917 2.506 1.00 0.00 N ATOM 552 CA ARG A 40 11.664 11.203 3.144 1.00 0.00 C ATOM 553 C ARG A 40 13.106 11.647 2.914 1.00 0.00 C ATOM 554 O ARG A 40 13.392 12.396 1.980 1.00 0.00 O ATOM 555 CB ARG A 40 11.361 11.124 4.643 1.00 0.00 C ATOM 556 CG ARG A 40 9.878 11.032 4.960 1.00 0.00 C ATOM 557 CD ARG A 40 9.549 11.706 6.282 1.00 0.00 C ATOM 558 NE ARG A 40 9.490 10.750 7.385 1.00 0.00 N ATOM 559 CZ ARG A 40 8.893 10.995 8.549 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.304 12.165 8.767 1.00 0.00 N ATOM 561 NH2 ARG A 40 8.885 10.071 9.499 1.00 0.00 N ATOM 0 H ARG A 40 11.537 9.110 3.117 1.00 0.00 H new ATOM 0 HA ARG A 40 11.003 11.944 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.868 10.255 5.062 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.775 12.004 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.304 11.499 4.160 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.577 9.985 4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.301 12.464 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.592 12.221 6.198 1.00 0.00 H new ATOM 0 HE ARG A 40 9.933 9.840 7.255 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.308 12.881 8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.848 12.348 9.661 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.337 9.171 9.339 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.427 10.260 10.391 1.00 0.00 H new ATOM 575 N GLY A 41 14.015 11.176 3.764 1.00 0.00 N ATOM 576 CA GLY A 41 15.415 11.532 3.623 1.00 0.00 C ATOM 577 C GLY A 41 16.173 10.557 2.743 1.00 0.00 C ATOM 578 O GLY A 41 17.390 10.415 2.867 1.00 0.00 O ATOM 0 H GLY A 41 13.807 10.555 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.492 12.534 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.880 11.565 4.608 1.00 0.00 H new ATOM 582 N GLY A 42 15.452 9.878 1.856 1.00 0.00 N ATOM 583 CA GLY A 42 16.077 8.914 0.972 1.00 0.00 C ATOM 584 C GLY A 42 15.888 7.491 1.457 1.00 0.00 C ATOM 585 O GLY A 42 16.732 6.628 1.216 1.00 0.00 O ATOM 0 H GLY A 42 14.444 9.979 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.657 9.014 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.142 9.132 0.894 1.00 0.00 H new ATOM 589 N ARG A 43 14.777 7.248 2.148 1.00 0.00 N ATOM 590 CA ARG A 43 14.483 5.920 2.675 1.00 0.00 C ATOM 591 C ARG A 43 13.089 5.458 2.251 1.00 0.00 C ATOM 592 O ARG A 43 12.087 6.077 2.611 1.00 0.00 O ATOM 593 CB ARG A 43 14.586 5.924 4.201 1.00 0.00 C ATOM 594 CG ARG A 43 16.011 6.042 4.714 1.00 0.00 C ATOM 595 CD ARG A 43 16.052 6.597 6.129 1.00 0.00 C ATOM 596 NE ARG A 43 16.740 5.696 7.051 1.00 0.00 N ATOM 597 CZ ARG A 43 16.613 5.750 8.375 1.00 0.00 C ATOM 598 NH1 ARG A 43 15.826 6.658 8.937 1.00 0.00 N ATOM 599 NH2 ARG A 43 17.274 4.890 9.138 1.00 0.00 N ATOM 0 H ARG A 43 14.068 7.952 2.355 1.00 0.00 H new ATOM 0 HA ARG A 43 15.216 5.224 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 43 13.997 6.753 4.594 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.144 5.006 4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.488 5.062 4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.584 6.690 4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.555 7.564 6.125 1.00 0.00 H new ATOM 0 HD3 ARG A 43 15.035 6.768 6.481 1.00 0.00 H new ATOM 0 HE ARG A 43 17.354 4.983 6.657 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.314 7.320 8.354 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.733 6.694 9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.879 4.189 8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 43 17.178 4.930 10.153 1.00 0.00 H new ATOM 613 N PRO A 44 13.001 4.357 1.481 1.00 0.00 N ATOM 614 CA PRO A 44 11.716 3.820 1.018 1.00 0.00 C ATOM 615 C PRO A 44 10.925 3.167 2.146 1.00 0.00 C ATOM 616 O PRO A 44 11.117 1.989 2.451 1.00 0.00 O ATOM 617 CB PRO A 44 12.124 2.777 -0.023 1.00 0.00 C ATOM 618 CG PRO A 44 13.484 2.340 0.394 1.00 0.00 C ATOM 619 CD PRO A 44 14.141 3.549 1.003 1.00 0.00 C ATOM 0 HA PRO A 44 11.063 4.600 0.626 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.426 1.940 -0.039 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.135 3.202 -1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.428 1.523 1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.055 1.974 -0.460 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.809 3.274 1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.739 4.092 0.271 1.00 0.00 H new ATOM 627 N THR A 45 10.035 3.938 2.763 1.00 0.00 N ATOM 628 CA THR A 45 9.215 3.433 3.858 1.00 0.00 C ATOM 629 C THR A 45 7.819 3.057 3.371 1.00 0.00 C ATOM 630 O THR A 45 7.339 3.582 2.367 1.00 0.00 O ATOM 631 CB THR A 45 9.116 4.478 4.971 1.00 0.00 C ATOM 632 OG1 THR A 45 10.405 4.851 5.425 1.00 0.00 O ATOM 633 CG2 THR A 45 8.329 4.000 6.173 1.00 0.00 C ATOM 0 H THR A 45 9.864 4.914 2.523 1.00 0.00 H new ATOM 0 HA THR A 45 9.693 2.536 4.251 1.00 0.00 H new ATOM 0 HB THR A 45 8.593 5.324 4.526 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.320 5.521 6.135 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.297 4.789 6.924 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.313 3.750 5.867 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.809 3.117 6.594 1.00 0.00 H new ATOM 641 N CYS A 46 7.173 2.146 4.093 1.00 0.00 N ATOM 642 CA CYS A 46 5.832 1.700 3.736 1.00 0.00 C ATOM 643 C CYS A 46 4.799 2.244 4.718 1.00 0.00 C ATOM 644 O CYS A 46 4.632 1.713 5.816 1.00 0.00 O ATOM 645 CB CYS A 46 5.768 0.171 3.707 1.00 0.00 C ATOM 646 SG CYS A 46 4.285 -0.493 2.879 1.00 0.00 S ATOM 0 H CYS A 46 7.557 1.703 4.928 1.00 0.00 H new ATOM 0 HA CYS A 46 5.602 2.084 2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.655 -0.210 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.799 -0.203 4.730 1.00 0.00 H new ATOM 651 N VAL A 47 4.107 3.304 4.314 1.00 0.00 N ATOM 652 CA VAL A 47 3.089 3.919 5.159 1.00 0.00 C ATOM 653 C VAL A 47 1.784 3.133 5.095 1.00 0.00 C ATOM 654 O VAL A 47 1.416 2.613 4.043 1.00 0.00 O ATOM 655 CB VAL A 47 2.822 5.379 4.746 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.072 6.225 4.939 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.339 5.448 3.304 1.00 0.00 C ATOM 0 H VAL A 47 4.232 3.755 3.408 1.00 0.00 H new ATOM 0 HA VAL A 47 3.470 3.907 6.180 1.00 0.00 H new ATOM 0 HB VAL A 47 2.037 5.781 5.386 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.865 7.253 4.642 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.368 6.203 5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.880 5.826 4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.156 6.487 3.031 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.099 5.028 2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.416 4.878 3.202 1.00 0.00 H new ATOM 667 N CYS A 48 1.093 3.044 6.227 1.00 0.00 N ATOM 668 CA CYS A 48 -0.166 2.311 6.298 1.00 0.00 C ATOM 669 C CYS A 48 -1.320 3.235 6.677 1.00 0.00 C ATOM 670 O CYS A 48 -1.515 3.544 7.853 1.00 0.00 O ATOM 671 CB CYS A 48 -0.054 1.176 7.318 1.00 0.00 C ATOM 672 SG CYS A 48 -1.265 -0.162 7.080 1.00 0.00 S ATOM 0 H CYS A 48 1.383 3.470 7.107 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.371 1.894 5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.950 0.755 7.268 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.177 1.589 8.319 1.00 0.00 H new ATOM 677 N ASP A 49 -2.083 3.674 5.679 1.00 0.00 N ATOM 678 CA ASP A 49 -3.217 4.563 5.929 1.00 0.00 C ATOM 679 C ASP A 49 -4.211 4.548 4.771 1.00 0.00 C ATOM 680 O ASP A 49 -3.865 4.889 3.641 1.00 0.00 O ATOM 681 CB ASP A 49 -2.726 5.991 6.174 1.00 0.00 C ATOM 682 CG ASP A 49 -3.795 6.874 6.786 1.00 0.00 C ATOM 683 OD1 ASP A 49 -4.284 6.539 7.886 1.00 0.00 O ATOM 684 OD2 ASP A 49 -4.145 7.900 6.166 1.00 0.00 O ATOM 0 H ASP A 49 -1.940 3.432 4.698 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.731 4.198 6.818 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.859 5.966 6.834 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.396 6.426 5.230 1.00 0.00 H new ATOM 689 N ARG A 50 -5.447 4.149 5.061 1.00 0.00 N ATOM 690 CA ARG A 50 -6.494 4.092 4.045 1.00 0.00 C ATOM 691 C ARG A 50 -7.878 4.076 4.687 1.00 0.00 C ATOM 692 O ARG A 50 -8.823 3.523 4.127 1.00 0.00 O ATOM 693 CB ARG A 50 -6.317 2.858 3.162 1.00 0.00 C ATOM 694 CG ARG A 50 -7.125 2.908 1.874 1.00 0.00 C ATOM 695 CD ARG A 50 -6.839 1.707 0.987 1.00 0.00 C ATOM 696 NE ARG A 50 -8.051 1.192 0.354 1.00 0.00 N ATOM 697 CZ ARG A 50 -8.693 1.814 -0.632 1.00 0.00 C ATOM 698 NH1 ARG A 50 -8.243 2.973 -1.099 1.00 0.00 N ATOM 699 NH2 ARG A 50 -9.786 1.276 -1.154 1.00 0.00 N ATOM 0 H ARG A 50 -5.748 3.860 5.992 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.409 4.986 3.427 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.261 2.747 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.606 1.972 3.728 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.188 2.940 2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.891 3.825 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.120 1.988 0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.378 0.919 1.582 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.427 0.304 0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.401 3.391 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.739 3.445 -1.855 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.135 0.385 -0.800 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.278 1.753 -1.910 1.00 0.00 H new ATOM 713 N CYS A 51 -7.992 4.680 5.864 1.00 0.00 N ATOM 714 CA CYS A 51 -9.265 4.723 6.569 1.00 0.00 C ATOM 715 C CYS A 51 -10.068 5.959 6.171 1.00 0.00 C ATOM 716 O CYS A 51 -10.511 6.728 7.024 1.00 0.00 O ATOM 717 CB CYS A 51 -9.038 4.708 8.082 1.00 0.00 C ATOM 718 SG CYS A 51 -10.354 3.867 9.022 1.00 0.00 S ATOM 0 H CYS A 51 -7.223 5.144 6.347 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.836 3.838 6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.087 4.219 8.291 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.953 5.735 8.436 1.00 0.00 H new