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 Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00614 X(o=-0.0061,f=-0.47) USER MOD Single : A 25 SER OG : rot 180:sc= -0.206 USER MOD Single : A 26 SER OG : rot 95:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ -125:sc= -0.304 (180deg=-3.1!) USER MOD Single : A 30 GLN : amide:sc= -3.1 K(o=-3.1,f=-4.1!) USER MOD Single : A 31 ASN : amide:sc= 0.488 X(o=0.49,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0459 X(o=-0.046,f=-0.21) USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.103) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.145 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.997 -4.800 -6.786 1.00 0.00 N ATOM 224 CA LYS A 17 6.614 -5.045 -7.178 1.00 0.00 C ATOM 225 C LYS A 17 5.891 -5.881 -6.126 1.00 0.00 C ATOM 226 O LYS A 17 4.809 -5.517 -5.665 1.00 0.00 O ATOM 227 CB LYS A 17 6.564 -5.754 -8.533 1.00 0.00 C ATOM 228 CG LYS A 17 5.220 -5.635 -9.232 1.00 0.00 C ATOM 229 CD LYS A 17 5.153 -4.389 -10.101 1.00 0.00 C ATOM 230 CE LYS A 17 4.113 -4.531 -11.201 1.00 0.00 C ATOM 231 NZ LYS A 17 3.160 -3.387 -11.213 1.00 0.00 N ATOM 0 HA LYS A 17 6.109 -4.082 -7.261 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.338 -5.340 -9.179 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.798 -6.809 -8.391 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.049 -6.519 -9.847 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.423 -5.605 -8.489 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.913 -3.525 -9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.130 -4.201 -10.545 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.613 -4.598 -12.167 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.562 -5.461 -11.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.467 -3.521 -11.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.664 -3.339 -10.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.682 -2.502 -11.371 1.00 0.00 H new ATOM 245 N VAL A 18 6.496 -7.003 -5.754 1.00 0.00 N ATOM 246 CA VAL A 18 5.912 -7.893 -4.757 1.00 0.00 C ATOM 247 C VAL A 18 5.980 -7.278 -3.364 1.00 0.00 C ATOM 248 O VAL A 18 5.135 -7.552 -2.512 1.00 0.00 O ATOM 249 CB VAL A 18 6.625 -9.259 -4.737 1.00 0.00 C ATOM 250 CG1 VAL A 18 5.815 -10.272 -3.942 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.872 -9.757 -6.153 1.00 0.00 C ATOM 0 H VAL A 18 7.391 -7.318 -6.128 1.00 0.00 H new ATOM 0 HA VAL A 18 4.869 -8.039 -5.037 1.00 0.00 H new ATOM 0 HB VAL A 18 7.591 -9.135 -4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.334 -11.231 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.697 -9.920 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.833 -10.392 -4.400 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.376 -10.723 -6.116 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.920 -9.864 -6.672 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.497 -9.041 -6.687 1.00 0.00 H new ATOM 261 N ALA A 19 6.992 -6.446 -3.139 1.00 0.00 N ATOM 262 CA ALA A 19 7.172 -5.792 -1.848 1.00 0.00 C ATOM 263 C ALA A 19 6.013 -4.849 -1.541 1.00 0.00 C ATOM 264 O ALA A 19 5.608 -4.701 -0.387 1.00 0.00 O ATOM 265 CB ALA A 19 8.491 -5.037 -1.821 1.00 0.00 C ATOM 0 H ALA A 19 7.700 -6.209 -3.834 1.00 0.00 H new ATOM 0 HA ALA A 19 7.190 -6.563 -1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.614 -4.553 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.313 -5.734 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.494 -4.281 -2.607 1.00 0.00 H new ATOM 271 N GLN A 20 5.466 -4.229 -2.582 1.00 0.00 N ATOM 272 CA GLN A 20 4.348 -3.320 -2.421 1.00 0.00 C ATOM 273 C GLN A 20 3.050 -4.090 -2.550 1.00 0.00 C ATOM 274 O GLN A 20 2.000 -3.645 -2.087 1.00 0.00 O ATOM 275 CB GLN A 20 4.408 -2.204 -3.466 1.00 0.00 C ATOM 276 CG GLN A 20 4.278 -2.699 -4.898 1.00 0.00 C ATOM 277 CD GLN A 20 3.732 -1.640 -5.835 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.830 -0.444 -5.563 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.150 -2.077 -6.946 1.00 0.00 N ATOM 0 H GLN A 20 5.783 -4.343 -3.545 1.00 0.00 H new ATOM 0 HA GLN A 20 4.400 -2.864 -1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 20 3.612 -1.487 -3.265 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.352 -1.670 -3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.255 -3.026 -5.255 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.623 -3.570 -4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.091 -3.078 -7.131 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.762 -1.411 -7.614 1.00 0.00 H new ATOM 288 N GLY A 21 3.134 -5.259 -3.178 1.00 0.00 N ATOM 289 CA GLY A 21 1.965 -6.077 -3.348 1.00 0.00 C ATOM 290 C GLY A 21 1.543 -6.725 -2.050 1.00 0.00 C ATOM 291 O GLY A 21 0.354 -6.898 -1.780 1.00 0.00 O ATOM 0 H GLY A 21 3.993 -5.647 -3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.147 -5.468 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.166 -6.848 -4.092 1.00 0.00 H new ATOM 295 N LEU A 22 2.534 -7.066 -1.243 1.00 0.00 N ATOM 296 CA LEU A 22 2.295 -7.690 0.050 1.00 0.00 C ATOM 297 C LEU A 22 2.025 -6.632 1.113 1.00 0.00 C ATOM 298 O LEU A 22 1.160 -6.810 1.970 1.00 0.00 O ATOM 299 CB LEU A 22 3.488 -8.557 0.460 1.00 0.00 C ATOM 300 CG LEU A 22 4.819 -7.815 0.598 1.00 0.00 C ATOM 301 CD1 LEU A 22 4.954 -7.210 1.988 1.00 0.00 C ATOM 302 CD2 LEU A 22 5.981 -8.754 0.308 1.00 0.00 C ATOM 0 H LEU A 22 3.519 -6.920 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 22 1.416 -8.328 -0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.258 -9.036 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.609 -9.352 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 22 4.839 -7.004 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.907 -6.687 2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.139 -6.507 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.913 -8.002 2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.921 -8.212 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.963 -9.585 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.893 -9.139 -0.708 1.00 0.00 H new ATOM 314 N CYS A 23 2.761 -5.525 1.050 1.00 0.00 N ATOM 315 CA CYS A 23 2.580 -4.443 2.010 1.00 0.00 C ATOM 316 C CYS A 23 1.181 -3.850 1.881 1.00 0.00 C ATOM 317 O CYS A 23 0.541 -3.513 2.878 1.00 0.00 O ATOM 318 CB CYS A 23 3.633 -3.353 1.795 1.00 0.00 C ATOM 319 SG CYS A 23 4.549 -2.893 3.301 1.00 0.00 S ATOM 0 H CYS A 23 3.483 -5.356 0.349 1.00 0.00 H new ATOM 0 HA CYS A 23 2.700 -4.851 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.343 -3.693 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.144 -2.465 1.395 1.00 0.00 H new ATOM 324 N ILE A 24 0.715 -3.724 0.641 1.00 0.00 N ATOM 325 CA ILE A 24 -0.604 -3.169 0.373 1.00 0.00 C ATOM 326 C ILE A 24 -1.712 -4.134 0.788 1.00 0.00 C ATOM 327 O ILE A 24 -2.652 -3.746 1.482 1.00 0.00 O ATOM 328 CB ILE A 24 -0.771 -2.808 -1.118 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.096 -2.077 -1.345 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.695 -4.055 -1.989 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.179 -0.743 -0.639 1.00 0.00 C ATOM 0 H ILE A 24 1.234 -4.000 -0.193 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.688 -2.260 0.968 1.00 0.00 H new ATOM 0 HB ILE A 24 0.046 -2.144 -1.402 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.237 -1.922 -2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.914 -2.711 -1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.815 -3.776 -3.036 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.273 -4.537 -1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.488 -4.746 -1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.145 -0.282 -0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.070 -0.892 0.435 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.382 -0.091 -0.998 1.00 0.00 H new ATOM 343 N SER A 25 -1.600 -5.391 0.363 1.00 0.00 N ATOM 344 CA SER A 25 -2.598 -6.401 0.695 1.00 0.00 C ATOM 345 C SER A 25 -2.659 -6.637 2.200 1.00 0.00 C ATOM 346 O SER A 25 -3.734 -6.619 2.798 1.00 0.00 O ATOM 347 CB SER A 25 -2.283 -7.713 -0.026 1.00 0.00 C ATOM 348 OG SER A 25 -1.030 -8.233 0.385 1.00 0.00 O ATOM 0 H SER A 25 -0.829 -5.732 -0.211 1.00 0.00 H new ATOM 0 HA SER A 25 -3.570 -6.035 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.067 -8.442 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.276 -7.547 -1.103 1.00 0.00 H new ATOM 0 HG SER A 25 -0.853 -9.072 -0.089 1.00 0.00 H new ATOM 354 N SER A 26 -1.497 -6.861 2.806 1.00 0.00 N ATOM 355 CA SER A 26 -1.416 -7.102 4.242 1.00 0.00 C ATOM 356 C SER A 26 -2.050 -5.958 5.026 1.00 0.00 C ATOM 357 O SER A 26 -2.708 -6.180 6.044 1.00 0.00 O ATOM 358 CB SER A 26 0.043 -7.279 4.668 1.00 0.00 C ATOM 359 OG SER A 26 0.650 -8.354 3.973 1.00 0.00 O ATOM 0 H SER A 26 -0.598 -6.881 2.324 1.00 0.00 H new ATOM 0 HA SER A 26 -1.967 -8.016 4.462 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.595 -6.359 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.092 -7.462 5.741 1.00 0.00 H new ATOM 0 HG SER A 26 1.119 -8.010 3.184 1.00 0.00 H new ATOM 365 N CYS A 27 -1.850 -4.734 4.549 1.00 0.00 N ATOM 366 CA CYS A 27 -2.403 -3.558 5.209 1.00 0.00 C ATOM 367 C CYS A 27 -3.845 -3.296 4.772 1.00 0.00 C ATOM 368 O CYS A 27 -4.536 -2.463 5.360 1.00 0.00 O ATOM 369 CB CYS A 27 -1.536 -2.332 4.921 1.00 0.00 C ATOM 370 SG CYS A 27 0.033 -2.302 5.847 1.00 0.00 S ATOM 0 H CYS A 27 -1.309 -4.531 3.708 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.407 -3.751 6.282 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.317 -2.297 3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.104 -1.433 5.160 1.00 0.00 H new ATOM 375 N LYS A 28 -4.296 -4.008 3.742 1.00 0.00 N ATOM 376 CA LYS A 28 -5.657 -3.843 3.240 1.00 0.00 C ATOM 377 C LYS A 28 -6.636 -4.713 4.024 1.00 0.00 C ATOM 378 O LYS A 28 -7.825 -4.404 4.111 1.00 0.00 O ATOM 379 CB LYS A 28 -5.723 -4.196 1.751 1.00 0.00 C ATOM 380 CG LYS A 28 -6.464 -3.165 0.916 1.00 0.00 C ATOM 381 CD LYS A 28 -5.820 -1.792 1.025 1.00 0.00 C ATOM 382 CE LYS A 28 -6.319 -0.855 -0.063 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.539 -1.000 -1.323 1.00 0.00 N ATOM 0 H LYS A 28 -3.741 -4.702 3.241 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.940 -2.799 3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.709 -4.303 1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.211 -5.164 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.476 -3.481 -0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.502 -3.108 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.037 -1.364 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.737 -1.890 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.371 -1.058 -0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.254 0.175 0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.163 -0.073 -1.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.751 -1.661 -1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.158 -1.367 -2.074 1.00 0.00 H new ATOM 397 N PHE A 29 -6.131 -5.806 4.591 1.00 0.00 N ATOM 398 CA PHE A 29 -6.961 -6.723 5.365 1.00 0.00 C ATOM 399 C PHE A 29 -7.683 -5.996 6.497 1.00 0.00 C ATOM 400 O PHE A 29 -8.773 -6.394 6.907 1.00 0.00 O ATOM 401 CB PHE A 29 -6.106 -7.856 5.934 1.00 0.00 C ATOM 402 CG PHE A 29 -6.744 -9.212 5.808 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.600 -9.954 4.647 1.00 0.00 C ATOM 404 CD2 PHE A 29 -7.486 -9.741 6.851 1.00 0.00 C ATOM 405 CE1 PHE A 29 -7.185 -11.200 4.528 1.00 0.00 C ATOM 406 CE2 PHE A 29 -8.074 -10.987 6.738 1.00 0.00 C ATOM 407 CZ PHE A 29 -7.922 -11.718 5.576 1.00 0.00 C ATOM 0 H PHE A 29 -5.150 -6.078 4.528 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.713 -7.141 4.696 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.144 -7.867 5.421 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.904 -7.655 6.986 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.024 -9.554 3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.607 -9.174 7.762 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.066 -11.768 3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -8.652 -11.388 7.557 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.378 -12.693 5.487 1.00 0.00 H new ATOM 417 N GLN A 30 -7.067 -4.930 7.000 1.00 0.00 N ATOM 418 CA GLN A 30 -7.654 -4.153 8.087 1.00 0.00 C ATOM 419 C GLN A 30 -8.668 -3.138 7.561 1.00 0.00 C ATOM 420 O GLN A 30 -9.479 -2.610 8.322 1.00 0.00 O ATOM 421 CB GLN A 30 -6.560 -3.437 8.883 1.00 0.00 C ATOM 422 CG GLN A 30 -5.826 -2.364 8.093 1.00 0.00 C ATOM 423 CD GLN A 30 -4.323 -2.558 8.106 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.828 -3.677 7.973 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.586 -1.464 8.270 1.00 0.00 N ATOM 0 H GLN A 30 -6.164 -4.585 6.673 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.178 -4.846 8.745 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.006 -2.982 9.767 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.838 -4.174 9.234 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.181 -2.370 7.062 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.066 -1.385 8.507 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.038 -0.556 8.377 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.568 -1.533 8.289 1.00 0.00 H new ATOM 434 N ASN A 31 -8.617 -2.863 6.261 1.00 0.00 N ATOM 435 CA ASN A 31 -9.534 -1.907 5.647 1.00 0.00 C ATOM 436 C ASN A 31 -9.384 -0.530 6.284 1.00 0.00 C ATOM 437 O ASN A 31 -10.333 0.254 6.327 1.00 0.00 O ATOM 438 CB ASN A 31 -10.978 -2.393 5.785 1.00 0.00 C ATOM 439 CG ASN A 31 -11.804 -2.110 4.546 1.00 0.00 C ATOM 440 OD1 ASN A 31 -12.429 -3.008 3.983 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.810 -0.853 4.113 1.00 0.00 N ATOM 0 H ASN A 31 -7.953 -3.287 5.614 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.286 -1.828 4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.980 -3.465 5.983 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.441 -1.909 6.645 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.347 -0.602 3.283 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.277 -0.140 4.611 1.00 0.00 H new ATOM 448 N CYS A 32 -8.185 -0.243 6.781 1.00 0.00 N ATOM 449 CA CYS A 32 -7.903 1.036 7.421 1.00 0.00 C ATOM 450 C CYS A 32 -6.425 1.390 7.293 1.00 0.00 C ATOM 451 O CYS A 32 -5.883 2.134 8.111 1.00 0.00 O ATOM 452 CB CYS A 32 -8.296 0.986 8.899 1.00 0.00 C ATOM 453 SG CYS A 32 -10.017 1.482 9.235 1.00 0.00 S ATOM 0 H CYS A 32 -7.391 -0.882 6.752 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.491 1.804 6.919 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.144 -0.028 9.269 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.626 1.635 9.463 1.00 0.00 H new ATOM 458 N GLY A 33 -5.775 0.850 6.266 1.00 0.00 N ATOM 459 CA GLY A 33 -4.364 1.120 6.061 1.00 0.00 C ATOM 460 C GLY A 33 -3.905 0.833 4.642 1.00 0.00 C ATOM 461 O GLY A 33 -3.832 -0.324 4.230 1.00 0.00 O ATOM 0 H GLY A 33 -6.199 0.232 5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.161 2.164 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.780 0.516 6.755 1.00 0.00 H new ATOM 465 N THR A 34 -3.580 1.886 3.897 1.00 0.00 N ATOM 466 CA THR A 34 -3.111 1.735 2.526 1.00 0.00 C ATOM 467 C THR A 34 -1.593 1.864 2.467 1.00 0.00 C ATOM 468 O THR A 34 -1.029 2.860 2.921 1.00 0.00 O ATOM 469 CB THR A 34 -3.765 2.778 1.617 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.395 2.568 0.266 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.399 4.202 1.977 1.00 0.00 C ATOM 0 H THR A 34 -3.633 2.852 4.221 1.00 0.00 H new ATOM 0 HA THR A 34 -3.392 0.742 2.174 1.00 0.00 H new ATOM 0 HB THR A 34 -4.838 2.650 1.758 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.824 3.243 -0.300 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.897 4.890 1.293 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.717 4.412 2.998 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.319 4.331 1.899 1.00 0.00 H new ATOM 479 N GLY A 35 -0.938 0.849 1.915 1.00 0.00 N ATOM 480 CA GLY A 35 0.511 0.868 1.817 1.00 0.00 C ATOM 481 C GLY A 35 1.006 1.705 0.654 1.00 0.00 C ATOM 482 O GLY A 35 0.504 1.591 -0.464 1.00 0.00 O ATOM 0 H GLY A 35 -1.383 0.014 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.929 1.259 2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.877 -0.153 1.707 1.00 0.00 H new ATOM 486 N HIS A 36 1.997 2.550 0.920 1.00 0.00 N ATOM 487 CA HIS A 36 2.566 3.412 -0.109 1.00 0.00 C ATOM 488 C HIS A 36 4.064 3.605 0.113 1.00 0.00 C ATOM 489 O HIS A 36 4.526 3.693 1.252 1.00 0.00 O ATOM 490 CB HIS A 36 1.858 4.769 -0.117 1.00 0.00 C ATOM 491 CG HIS A 36 1.065 5.024 -1.361 1.00 0.00 C ATOM 492 ND1 HIS A 36 1.580 4.860 -2.630 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.215 5.435 -1.528 1.00 0.00 C ATOM 494 CE1 HIS A 36 0.654 5.158 -3.523 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.445 5.509 -2.880 1.00 0.00 N ATOM 0 H HIS A 36 2.423 2.656 1.841 1.00 0.00 H new ATOM 0 HA HIS A 36 2.419 2.930 -1.076 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.194 4.828 0.746 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.601 5.558 -0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.923 5.662 -0.744 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.775 5.121 -4.596 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.323 5.790 -3.317 1.00 0.00 H new ATOM 504 N CYS A 37 4.817 3.668 -0.979 1.00 0.00 N ATOM 505 CA CYS A 37 6.263 3.851 -0.900 1.00 0.00 C ATOM 506 C CYS A 37 6.613 5.316 -0.661 1.00 0.00 C ATOM 507 O CYS A 37 6.669 6.113 -1.599 1.00 0.00 O ATOM 508 CB CYS A 37 6.931 3.353 -2.184 1.00 0.00 C ATOM 509 SG CYS A 37 7.806 1.766 -1.999 1.00 0.00 S ATOM 0 H CYS A 37 4.452 3.595 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 37 6.635 3.268 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.172 3.249 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.638 4.107 -2.529 1.00 0.00 H new ATOM 0 HG CYS A 37 8.335 1.427 -3.137 1.00 0.00 H new ATOM 514 N GLU A 38 6.849 5.665 0.599 1.00 0.00 N ATOM 515 CA GLU A 38 7.195 7.034 0.961 1.00 0.00 C ATOM 516 C GLU A 38 8.708 7.202 1.069 1.00 0.00 C ATOM 517 O GLU A 38 9.384 6.408 1.722 1.00 0.00 O ATOM 518 CB GLU A 38 6.532 7.418 2.285 1.00 0.00 C ATOM 519 CG GLU A 38 6.687 8.888 2.639 1.00 0.00 C ATOM 520 CD GLU A 38 5.756 9.781 1.842 1.00 0.00 C ATOM 521 OE1 GLU A 38 4.582 9.399 1.657 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.202 10.863 1.404 1.00 0.00 O ATOM 0 H GLU A 38 6.807 5.018 1.387 1.00 0.00 H new ATOM 0 HA GLU A 38 6.829 7.694 0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.471 7.175 2.234 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.960 6.813 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.493 9.024 3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.718 9.194 2.462 1.00 0.00 H new ATOM 529 N LYS A 39 9.233 8.237 0.423 1.00 0.00 N ATOM 530 CA LYS A 39 10.666 8.504 0.448 1.00 0.00 C ATOM 531 C LYS A 39 10.944 9.947 0.856 1.00 0.00 C ATOM 532 O LYS A 39 10.405 10.884 0.267 1.00 0.00 O ATOM 533 CB LYS A 39 11.282 8.223 -0.925 1.00 0.00 C ATOM 534 CG LYS A 39 10.568 8.923 -2.068 1.00 0.00 C ATOM 535 CD LYS A 39 9.444 8.068 -2.631 1.00 0.00 C ATOM 536 CE LYS A 39 8.448 8.903 -3.419 1.00 0.00 C ATOM 537 NZ LYS A 39 7.587 9.729 -2.527 1.00 0.00 N ATOM 0 H LYS A 39 8.688 8.904 -0.124 1.00 0.00 H new ATOM 0 HA LYS A 39 11.120 7.843 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.327 8.534 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.271 7.148 -1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.164 9.873 -1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.283 9.153 -2.858 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.862 7.295 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.929 7.560 -1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.985 9.554 -4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.821 8.247 -4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 6.778 10.096 -3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.241 9.144 -1.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.140 10.525 -2.150 1.00 0.00 H new ATOM 551 N ARG A 40 11.791 10.118 1.867 1.00 0.00 N ATOM 552 CA ARG A 40 12.139 11.449 2.351 1.00 0.00 C ATOM 553 C ARG A 40 13.633 11.713 2.189 1.00 0.00 C ATOM 554 O ARG A 40 14.056 12.357 1.228 1.00 0.00 O ATOM 555 CB ARG A 40 11.730 11.605 3.818 1.00 0.00 C ATOM 556 CG ARG A 40 10.258 11.932 4.007 1.00 0.00 C ATOM 557 CD ARG A 40 10.044 13.418 4.249 1.00 0.00 C ATOM 558 NE ARG A 40 8.647 13.728 4.544 1.00 0.00 N ATOM 559 CZ ARG A 40 8.149 14.963 4.557 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.929 16.003 4.290 1.00 0.00 N ATOM 561 NH2 ARG A 40 6.867 15.158 4.835 1.00 0.00 N ATOM 0 H ARG A 40 12.247 9.354 2.365 1.00 0.00 H new ATOM 0 HA ARG A 40 11.596 12.181 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.960 10.682 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.330 12.394 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.699 11.622 3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.863 11.364 4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.671 13.744 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.362 13.978 3.370 1.00 0.00 H new ATOM 0 HE ARG A 40 8.017 12.954 4.752 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.915 15.859 4.073 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.542 16.947 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.263 14.362 5.039 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.485 16.104 4.845 1.00 0.00 H new ATOM 575 N GLY A 41 14.428 11.208 3.127 1.00 0.00 N ATOM 576 CA GLY A 41 15.865 11.399 3.058 1.00 0.00 C ATOM 577 C GLY A 41 16.553 10.288 2.291 1.00 0.00 C ATOM 578 O GLY A 41 17.546 9.728 2.753 1.00 0.00 O ATOM 0 H GLY A 41 14.104 10.671 3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.080 12.355 2.581 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.272 11.448 4.068 1.00 0.00 H new ATOM 582 N GLY A 42 16.018 9.966 1.118 1.00 0.00 N ATOM 583 CA GLY A 42 16.593 8.913 0.306 1.00 0.00 C ATOM 584 C GLY A 42 16.375 7.542 0.913 1.00 0.00 C ATOM 585 O GLY A 42 17.206 6.647 0.759 1.00 0.00 O ATOM 0 H GLY A 42 15.196 10.417 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.152 8.942 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.662 9.090 0.187 1.00 0.00 H new ATOM 589 N ARG A 43 15.255 7.380 1.611 1.00 0.00 N ATOM 590 CA ARG A 43 14.932 6.109 2.249 1.00 0.00 C ATOM 591 C ARG A 43 13.446 5.782 2.106 1.00 0.00 C ATOM 592 O ARG A 43 12.602 6.417 2.739 1.00 0.00 O ATOM 593 CB ARG A 43 15.314 6.150 3.730 1.00 0.00 C ATOM 594 CG ARG A 43 15.840 4.827 4.259 1.00 0.00 C ATOM 595 CD ARG A 43 14.707 3.893 4.652 1.00 0.00 C ATOM 596 NE ARG A 43 15.149 2.856 5.582 1.00 0.00 N ATOM 597 CZ ARG A 43 15.810 1.761 5.212 1.00 0.00 C ATOM 598 NH1 ARG A 43 16.108 1.558 3.935 1.00 0.00 N ATOM 599 NH2 ARG A 43 16.175 0.870 6.122 1.00 0.00 N ATOM 0 H ARG A 43 14.558 8.111 1.749 1.00 0.00 H new ATOM 0 HA ARG A 43 15.505 5.327 1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 43 16.072 6.919 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.442 6.444 4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.459 4.350 3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.480 5.008 5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.903 4.470 5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.296 3.426 3.757 1.00 0.00 H new ATOM 0 HE ARG A 43 14.939 2.978 6.573 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.831 2.242 3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 43 16.615 0.717 3.657 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.950 1.023 7.105 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.681 0.031 5.840 1.00 0.00 H new ATOM 613 N PRO A 44 13.102 4.783 1.271 1.00 0.00 N ATOM 614 CA PRO A 44 11.709 4.382 1.057 1.00 0.00 C ATOM 615 C PRO A 44 11.139 3.607 2.241 1.00 0.00 C ATOM 616 O PRO A 44 11.862 2.889 2.932 1.00 0.00 O ATOM 617 CB PRO A 44 11.789 3.486 -0.178 1.00 0.00 C ATOM 618 CG PRO A 44 13.161 2.908 -0.135 1.00 0.00 C ATOM 619 CD PRO A 44 14.040 3.967 0.474 1.00 0.00 C ATOM 0 HA PRO A 44 11.050 5.242 0.938 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.029 2.705 -0.151 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.628 4.056 -1.093 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.181 1.995 0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.504 2.644 -1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.820 3.530 1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.539 4.562 -0.291 1.00 0.00 H new ATOM 627 N THR A 45 9.838 3.756 2.469 1.00 0.00 N ATOM 628 CA THR A 45 9.170 3.070 3.568 1.00 0.00 C ATOM 629 C THR A 45 7.784 2.593 3.146 1.00 0.00 C ATOM 630 O THR A 45 7.334 2.869 2.034 1.00 0.00 O ATOM 631 CB THR A 45 9.058 3.992 4.784 1.00 0.00 C ATOM 632 OG1 THR A 45 8.526 3.294 5.896 1.00 0.00 O ATOM 633 CG2 THR A 45 8.182 5.202 4.540 1.00 0.00 C ATOM 0 H THR A 45 9.225 4.346 1.906 1.00 0.00 H new ATOM 0 HA THR A 45 9.769 2.200 3.838 1.00 0.00 H new ATOM 0 HB THR A 45 10.074 4.333 4.981 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.464 3.900 6.664 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.146 5.813 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 45 8.594 5.790 3.720 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.174 4.876 4.282 1.00 0.00 H new ATOM 641 N CYS A 46 7.112 1.874 4.040 1.00 0.00 N ATOM 642 CA CYS A 46 5.777 1.360 3.757 1.00 0.00 C ATOM 643 C CYS A 46 4.747 1.960 4.707 1.00 0.00 C ATOM 644 O CYS A 46 4.427 1.375 5.742 1.00 0.00 O ATOM 645 CB CYS A 46 5.761 -0.167 3.869 1.00 0.00 C ATOM 646 SG CYS A 46 4.135 -0.920 3.535 1.00 0.00 S ATOM 0 H CYS A 46 7.470 1.635 4.965 1.00 0.00 H new ATOM 0 HA CYS A 46 5.515 1.647 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.491 -0.579 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.082 -0.451 4.871 1.00 0.00 H new ATOM 651 N VAL A 47 4.229 3.130 4.349 1.00 0.00 N ATOM 652 CA VAL A 47 3.231 3.806 5.168 1.00 0.00 C ATOM 653 C VAL A 47 1.848 3.204 4.943 1.00 0.00 C ATOM 654 O VAL A 47 1.347 3.182 3.818 1.00 0.00 O ATOM 655 CB VAL A 47 3.181 5.315 4.863 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.503 5.976 5.222 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.835 5.555 3.400 1.00 0.00 C ATOM 0 H VAL A 47 4.484 3.629 3.497 1.00 0.00 H new ATOM 0 HA VAL A 47 3.523 3.667 6.209 1.00 0.00 H new ATOM 0 HB VAL A 47 2.399 5.765 5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.449 7.042 5.000 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.703 5.837 6.284 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.306 5.524 4.639 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.804 6.627 3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.592 5.092 2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.861 5.118 3.180 1.00 0.00 H new ATOM 667 N CYS A 48 1.238 2.709 6.015 1.00 0.00 N ATOM 668 CA CYS A 48 -0.083 2.098 5.926 1.00 0.00 C ATOM 669 C CYS A 48 -1.124 2.912 6.688 1.00 0.00 C ATOM 670 O CYS A 48 -1.125 2.946 7.918 1.00 0.00 O ATOM 671 CB CYS A 48 -0.041 0.667 6.462 1.00 0.00 C ATOM 672 SG CYS A 48 0.843 -0.501 5.380 1.00 0.00 S ATOM 0 H CYS A 48 1.637 2.719 6.954 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.372 2.079 4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.435 0.671 7.442 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.062 0.313 6.605 1.00 0.00 H new ATOM 677 N ASP A 49 -2.014 3.560 5.943 1.00 0.00 N ATOM 678 CA ASP A 49 -3.071 4.372 6.537 1.00 0.00 C ATOM 679 C ASP A 49 -4.216 4.561 5.547 1.00 0.00 C ATOM 680 O ASP A 49 -4.026 5.122 4.471 1.00 0.00 O ATOM 681 CB ASP A 49 -2.521 5.732 6.967 1.00 0.00 C ATOM 682 CG ASP A 49 -1.945 5.706 8.370 1.00 0.00 C ATOM 683 OD1 ASP A 49 -2.572 5.091 9.257 1.00 0.00 O ATOM 684 OD2 ASP A 49 -0.867 6.301 8.580 1.00 0.00 O ATOM 0 H ASP A 49 -2.024 3.538 4.923 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.450 3.853 7.417 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.748 6.046 6.266 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.317 6.475 6.918 1.00 0.00 H new ATOM 689 N ARG A 50 -5.400 4.076 5.906 1.00 0.00 N ATOM 690 CA ARG A 50 -6.562 4.192 5.033 1.00 0.00 C ATOM 691 C ARG A 50 -7.859 4.014 5.814 1.00 0.00 C ATOM 692 O ARG A 50 -8.833 3.464 5.299 1.00 0.00 O ATOM 693 CB ARG A 50 -6.490 3.159 3.907 1.00 0.00 C ATOM 694 CG ARG A 50 -7.430 3.456 2.750 1.00 0.00 C ATOM 695 CD ARG A 50 -8.102 2.193 2.235 1.00 0.00 C ATOM 696 NE ARG A 50 -8.872 2.441 1.019 1.00 0.00 N ATOM 697 CZ ARG A 50 -10.021 3.113 0.993 1.00 0.00 C ATOM 698 NH1 ARG A 50 -10.538 3.602 2.114 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.656 3.296 -0.156 1.00 0.00 N ATOM 0 H ARG A 50 -5.580 3.601 6.791 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.554 5.193 4.602 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.468 3.113 3.532 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.725 2.175 4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.190 4.168 3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.873 3.928 1.941 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.345 1.434 2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.760 1.792 3.006 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.508 2.078 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.055 3.464 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.419 4.116 2.088 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.264 2.922 -1.020 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.536 3.811 -0.176 1.00 0.00 H new ATOM 713 N CYS A 51 -7.870 4.481 7.057 1.00 0.00 N ATOM 714 CA CYS A 51 -9.055 4.367 7.897 1.00 0.00 C ATOM 715 C CYS A 51 -9.952 5.589 7.744 1.00 0.00 C ATOM 716 O CYS A 51 -9.472 6.720 7.668 1.00 0.00 O ATOM 717 CB CYS A 51 -8.656 4.191 9.363 1.00 0.00 C ATOM 718 SG CYS A 51 -9.821 3.178 10.332 1.00 0.00 S ATOM 0 H CYS A 51 -7.076 4.940 7.503 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.613 3.488 7.574 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.668 3.733 9.407 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.573 5.174 9.827 1.00 0.00 H new