USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 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 23 HIS : no HD1:sc= -0.0826 X(o=-0.083,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0.72 (180deg=0.307) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 29:sc= 1.15 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.124 USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0438) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.121 F(o=-1.7!,f=-0.12) USER MOD Single : A 37 LYS NZ :NH3+ -153:sc= -1.03 (180deg=-2.51!) USER MOD Single : A 40 HIS : no HE2:sc= -0.228 K(o=-0.23,f=-0.8) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 1.14 (180deg=0.694) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -6.440 0.962 -8.264 1.00 0.00 N ATOM 273 CA CYS A 20 -5.663 1.033 -7.040 1.00 0.00 C ATOM 274 C CYS A 20 -4.420 1.885 -7.242 1.00 0.00 C ATOM 275 O CYS A 20 -3.992 2.589 -6.328 1.00 0.00 O ATOM 276 CB CYS A 20 -5.302 -0.366 -6.531 1.00 0.00 C ATOM 277 SG CYS A 20 -4.975 -1.589 -7.838 1.00 0.00 S ATOM 0 HA CYS A 20 -6.277 1.510 -6.276 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.420 -0.290 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.116 -0.732 -5.905 1.00 0.00 H new ATOM 282 N ALA A 21 -3.842 1.831 -8.441 1.00 0.00 N ATOM 283 CA ALA A 21 -2.649 2.614 -8.743 1.00 0.00 C ATOM 284 C ALA A 21 -2.901 4.098 -8.496 1.00 0.00 C ATOM 285 O ALA A 21 -2.183 4.736 -7.725 1.00 0.00 O ATOM 286 CB ALA A 21 -2.206 2.386 -10.177 1.00 0.00 C ATOM 0 H ALA A 21 -4.179 1.257 -9.213 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.851 2.284 -8.078 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.315 2.979 -10.381 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.980 1.330 -10.325 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.004 2.685 -10.856 1.00 0.00 H new ATOM 292 N ALA A 22 -3.942 4.636 -9.124 1.00 0.00 N ATOM 293 CA ALA A 22 -4.306 6.040 -8.951 1.00 0.00 C ATOM 294 C ALA A 22 -5.012 6.258 -7.612 1.00 0.00 C ATOM 295 O ALA A 22 -6.074 6.879 -7.539 1.00 0.00 O ATOM 296 CB ALA A 22 -5.186 6.504 -10.098 1.00 0.00 C ATOM 0 H ALA A 22 -4.551 4.120 -9.759 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.391 6.633 -8.953 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.449 7.552 -9.954 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.647 6.391 -11.039 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.095 5.903 -10.126 1.00 0.00 H new ATOM 302 N HIS A 23 -4.407 5.736 -6.560 1.00 0.00 N ATOM 303 CA HIS A 23 -4.938 5.841 -5.211 1.00 0.00 C ATOM 304 C HIS A 23 -3.822 5.508 -4.228 1.00 0.00 C ATOM 305 O HIS A 23 -3.550 6.259 -3.291 1.00 0.00 O ATOM 306 CB HIS A 23 -6.125 4.882 -5.032 1.00 0.00 C ATOM 307 CG HIS A 23 -7.026 5.215 -3.878 1.00 0.00 C ATOM 308 ND1 HIS A 23 -8.114 4.444 -3.530 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.007 6.244 -2.999 1.00 0.00 C ATOM 310 CE1 HIS A 23 -8.722 4.983 -2.491 1.00 0.00 C ATOM 311 NE2 HIS A 23 -8.071 6.078 -2.148 1.00 0.00 N ATOM 0 H HIS A 23 -3.527 5.223 -6.617 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.298 6.853 -5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.715 4.880 -5.948 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.742 3.871 -4.897 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.287 7.048 -2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.604 4.594 -2.004 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -8.318 6.699 -1.377 1.00 0.00 H new ATOM 320 N CYS A 24 -3.160 4.384 -4.471 1.00 0.00 N ATOM 321 CA CYS A 24 -2.051 3.941 -3.638 1.00 0.00 C ATOM 322 C CYS A 24 -0.825 4.818 -3.881 1.00 0.00 C ATOM 323 O CYS A 24 -0.134 5.228 -2.941 1.00 0.00 O ATOM 324 CB CYS A 24 -1.704 2.479 -3.948 1.00 0.00 C ATOM 325 SG CYS A 24 -3.082 1.304 -3.726 1.00 0.00 S ATOM 0 H CYS A 24 -3.375 3.757 -5.247 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.350 4.024 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.351 2.414 -4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.877 2.173 -3.308 1.00 0.00 H new ATOM 330 N LEU A 25 -0.559 5.093 -5.156 1.00 0.00 N ATOM 331 CA LEU A 25 0.585 5.905 -5.564 1.00 0.00 C ATOM 332 C LEU A 25 0.491 7.334 -5.042 1.00 0.00 C ATOM 333 O LEU A 25 1.515 7.993 -4.846 1.00 0.00 O ATOM 334 CB LEU A 25 0.720 5.921 -7.090 1.00 0.00 C ATOM 335 CG LEU A 25 1.481 4.742 -7.711 1.00 0.00 C ATOM 336 CD1 LEU A 25 2.865 4.615 -7.095 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.704 3.443 -7.558 1.00 0.00 C ATOM 0 H LEU A 25 -1.129 4.760 -5.934 1.00 0.00 H new ATOM 0 HA LEU A 25 1.471 5.446 -5.126 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.280 5.951 -7.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.221 6.844 -7.381 1.00 0.00 H new ATOM 0 HG LEU A 25 1.594 4.940 -8.777 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.389 3.774 -7.548 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.428 5.531 -7.273 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.772 4.449 -6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.269 2.626 -8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.547 3.236 -6.500 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.261 3.535 -8.057 1.00 0.00 H new ATOM 349 N VAL A 26 -0.733 7.811 -4.829 1.00 0.00 N ATOM 350 CA VAL A 26 -0.956 9.168 -4.337 1.00 0.00 C ATOM 351 C VAL A 26 -0.195 9.398 -3.033 1.00 0.00 C ATOM 352 O VAL A 26 0.525 10.385 -2.890 1.00 0.00 O ATOM 353 CB VAL A 26 -2.457 9.455 -4.115 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.677 10.912 -3.741 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.260 9.095 -5.354 1.00 0.00 C ATOM 0 H VAL A 26 -1.587 7.277 -4.990 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.585 9.852 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.803 8.834 -3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.741 11.092 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.136 11.137 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.311 11.553 -4.543 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.315 9.304 -5.177 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.909 9.687 -6.200 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.133 8.035 -5.575 1.00 0.00 H new ATOM 365 N LYS A 27 -0.331 8.467 -2.096 1.00 0.00 N ATOM 366 CA LYS A 27 0.375 8.571 -0.827 1.00 0.00 C ATOM 367 C LYS A 27 1.828 8.151 -1.001 1.00 0.00 C ATOM 368 O LYS A 27 2.749 8.892 -0.652 1.00 0.00 O ATOM 369 CB LYS A 27 -0.290 7.717 0.258 1.00 0.00 C ATOM 370 CG LYS A 27 -1.491 8.379 0.914 1.00 0.00 C ATOM 371 CD LYS A 27 -2.746 8.273 0.065 1.00 0.00 C ATOM 372 CE LYS A 27 -3.320 6.867 0.088 1.00 0.00 C ATOM 373 NZ LYS A 27 -4.624 6.791 -0.617 1.00 0.00 N ATOM 0 H LYS A 27 -0.919 7.639 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 27 0.334 9.612 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.604 6.770 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.448 7.483 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.672 7.917 1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.268 9.430 1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.493 8.978 0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.516 8.556 -0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.615 6.179 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.446 6.543 1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.195 6.023 -0.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.130 7.693 -0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.462 6.603 -1.627 1.00 0.00 H new ATOM 387 N GLY A 28 2.028 6.964 -1.554 1.00 0.00 N ATOM 388 CA GLY A 28 3.372 6.477 -1.773 1.00 0.00 C ATOM 389 C GLY A 28 3.466 4.970 -1.698 1.00 0.00 C ATOM 390 O GLY A 28 4.371 4.435 -1.070 1.00 0.00 O ATOM 0 H GLY A 28 1.286 6.332 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.720 6.810 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.039 6.916 -1.031 1.00 0.00 H new ATOM 394 N TYR A 29 2.534 4.286 -2.340 1.00 0.00 N ATOM 395 CA TYR A 29 2.521 2.829 -2.351 1.00 0.00 C ATOM 396 C TYR A 29 2.368 2.353 -3.785 1.00 0.00 C ATOM 397 O TYR A 29 1.529 2.875 -4.514 1.00 0.00 O ATOM 398 CB TYR A 29 1.365 2.279 -1.505 1.00 0.00 C ATOM 399 CG TYR A 29 1.318 2.796 -0.082 1.00 0.00 C ATOM 400 CD1 TYR A 29 0.722 4.015 0.215 1.00 0.00 C ATOM 401 CD2 TYR A 29 1.853 2.056 0.964 1.00 0.00 C ATOM 402 CE1 TYR A 29 0.667 4.484 1.512 1.00 0.00 C ATOM 403 CE2 TYR A 29 1.797 2.517 2.265 1.00 0.00 C ATOM 404 CZ TYR A 29 1.203 3.732 2.533 1.00 0.00 C ATOM 405 OH TYR A 29 1.145 4.197 3.827 1.00 0.00 O ATOM 0 H TYR A 29 1.772 4.717 -2.863 1.00 0.00 H new ATOM 0 HA TYR A 29 3.456 2.466 -1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.424 2.525 -1.997 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.437 1.192 -1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.295 4.605 -0.582 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.320 1.105 0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.205 5.437 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.216 1.929 3.068 1.00 0.00 H new ATOM 0 HH TYR A 29 1.567 3.547 4.427 1.00 0.00 H new ATOM 415 N ARG A 30 3.172 1.382 -4.200 1.00 0.00 N ATOM 416 CA ARG A 30 3.088 0.884 -5.570 1.00 0.00 C ATOM 417 C ARG A 30 1.762 0.163 -5.793 1.00 0.00 C ATOM 418 O ARG A 30 1.195 0.212 -6.885 1.00 0.00 O ATOM 419 CB ARG A 30 4.277 -0.023 -5.916 1.00 0.00 C ATOM 420 CG ARG A 30 4.255 -1.387 -5.249 1.00 0.00 C ATOM 421 CD ARG A 30 5.523 -2.169 -5.560 1.00 0.00 C ATOM 422 NE ARG A 30 5.457 -3.544 -5.067 1.00 0.00 N ATOM 423 CZ ARG A 30 4.760 -4.519 -5.651 1.00 0.00 C ATOM 424 NH1 ARG A 30 4.158 -4.310 -6.818 1.00 0.00 N ATOM 425 NH2 ARG A 30 4.696 -5.717 -5.083 1.00 0.00 N ATOM 0 H ARG A 30 3.879 0.929 -3.620 1.00 0.00 H new ATOM 0 HA ARG A 30 3.132 1.741 -6.242 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.306 -0.163 -6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.198 0.488 -5.636 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.154 -1.266 -4.170 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.385 -1.948 -5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.687 -2.178 -6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.379 -1.664 -5.111 1.00 0.00 H new ATOM 0 HE ARG A 30 5.979 -3.772 -4.221 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.228 -3.399 -7.272 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.626 -5.060 -7.259 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.179 -5.890 -4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.163 -6.465 -5.528 1.00 0.00 H new ATOM 439 N GLY A 31 1.272 -0.485 -4.740 1.00 0.00 N ATOM 440 CA GLY A 31 0.014 -1.196 -4.814 1.00 0.00 C ATOM 441 C GLY A 31 0.054 -2.368 -5.767 1.00 0.00 C ATOM 442 O GLY A 31 1.074 -3.051 -5.885 1.00 0.00 O ATOM 0 H GLY A 31 1.731 -0.528 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.255 -1.552 -3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.769 -0.506 -5.128 1.00 0.00 H new ATOM 446 N GLY A 32 -1.060 -2.598 -6.449 1.00 0.00 N ATOM 447 CA GLY A 32 -1.147 -3.693 -7.392 1.00 0.00 C ATOM 448 C GLY A 32 -1.192 -5.040 -6.700 1.00 0.00 C ATOM 449 O GLY A 32 -0.884 -6.072 -7.299 1.00 0.00 O ATOM 0 H GLY A 32 -1.910 -2.041 -6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.039 -3.572 -8.006 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.290 -3.660 -8.065 1.00 0.00 H new ATOM 453 N TYR A 33 -1.578 -5.022 -5.435 1.00 0.00 N ATOM 454 CA TYR A 33 -1.672 -6.229 -4.631 1.00 0.00 C ATOM 455 C TYR A 33 -2.961 -6.983 -4.908 1.00 0.00 C ATOM 456 O TYR A 33 -3.920 -6.881 -4.141 1.00 0.00 O ATOM 457 CB TYR A 33 -1.621 -5.877 -3.153 1.00 0.00 C ATOM 458 CG TYR A 33 -0.269 -6.000 -2.507 1.00 0.00 C ATOM 459 CD1 TYR A 33 0.906 -5.884 -3.239 1.00 0.00 C ATOM 460 CD2 TYR A 33 -0.178 -6.235 -1.148 1.00 0.00 C ATOM 461 CE1 TYR A 33 2.134 -6.002 -2.622 1.00 0.00 C ATOM 462 CE2 TYR A 33 1.041 -6.354 -0.527 1.00 0.00 C ATOM 463 CZ TYR A 33 2.194 -6.237 -1.264 1.00 0.00 C ATOM 464 OH TYR A 33 3.413 -6.360 -0.643 1.00 0.00 O ATOM 0 H TYR A 33 -1.835 -4.170 -4.937 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.828 -6.865 -4.897 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.973 -4.853 -3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.320 -6.521 -2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.857 -5.700 -4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.082 -6.327 -0.564 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.043 -5.911 -3.198 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.093 -6.539 0.536 1.00 0.00 H new ATOM 0 HH TYR A 33 4.083 -5.837 -1.131 1.00 0.00 H new ATOM 474 N CYS A 34 -2.985 -7.744 -5.981 1.00 0.00 N ATOM 475 CA CYS A 34 -4.161 -8.520 -6.319 1.00 0.00 C ATOM 476 C CYS A 34 -4.259 -9.743 -5.413 1.00 0.00 C ATOM 477 O CYS A 34 -3.589 -10.753 -5.632 1.00 0.00 O ATOM 478 CB CYS A 34 -4.119 -8.936 -7.788 1.00 0.00 C ATOM 479 SG CYS A 34 -2.497 -9.554 -8.345 1.00 0.00 S ATOM 0 H CYS A 34 -2.207 -7.843 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.047 -7.904 -6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.867 -9.711 -7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.401 -8.082 -8.404 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.566 -9.882 -9.601 1.00 0.00 H new ATOM 484 N LYS A 35 -5.087 -9.639 -4.384 1.00 0.00 N ATOM 485 CA LYS A 35 -5.269 -10.724 -3.436 1.00 0.00 C ATOM 486 C LYS A 35 -6.686 -10.662 -2.889 1.00 0.00 C ATOM 487 O LYS A 35 -7.144 -9.599 -2.473 1.00 0.00 O ATOM 488 CB LYS A 35 -4.253 -10.607 -2.295 1.00 0.00 C ATOM 489 CG LYS A 35 -3.899 -11.934 -1.643 1.00 0.00 C ATOM 490 CD LYS A 35 -2.997 -12.768 -2.538 1.00 0.00 C ATOM 491 CE LYS A 35 -2.634 -14.098 -1.894 1.00 0.00 C ATOM 492 NZ LYS A 35 -3.804 -15.011 -1.799 1.00 0.00 N ATOM 0 H LYS A 35 -5.645 -8.809 -4.185 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.110 -11.680 -3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.342 -10.148 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.652 -9.935 -1.535 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.401 -11.752 -0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.811 -12.489 -1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.497 -12.949 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.087 -12.210 -2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.846 -14.578 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.232 -13.920 -0.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.495 -15.934 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.512 -14.603 -1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.225 -15.136 -2.742 1.00 0.00 H new ATOM 506 N ASN A 36 -7.385 -11.791 -2.933 1.00 0.00 N ATOM 507 CA ASN A 36 -8.773 -11.869 -2.480 1.00 0.00 C ATOM 508 C ASN A 36 -9.629 -10.948 -3.346 1.00 0.00 C ATOM 509 O ASN A 36 -10.574 -10.318 -2.871 1.00 0.00 O ATOM 510 CB ASN A 36 -8.895 -11.490 -0.995 1.00 0.00 C ATOM 511 CG ASN A 36 -10.228 -11.885 -0.369 1.00 0.00 C ATOM 512 OD1 ASN A 36 -11.037 -12.652 -1.087 1.00 0.00 O flip ATOM 513 ND2 ASN A 36 -10.521 -11.513 0.768 1.00 0.00 N flip ATOM 0 H ASN A 36 -7.010 -12.674 -3.281 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.125 -12.896 -2.581 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.087 -11.967 -0.440 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.760 -10.413 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.876 -10.923 1.294 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -11.409 -11.795 1.184 1.00 0.00 H new ATOM 520 N LYS A 37 -9.265 -10.876 -4.633 1.00 0.00 N ATOM 521 CA LYS A 37 -9.956 -10.046 -5.631 1.00 0.00 C ATOM 522 C LYS A 37 -9.755 -8.542 -5.391 1.00 0.00 C ATOM 523 O LYS A 37 -9.900 -7.737 -6.311 1.00 0.00 O ATOM 524 CB LYS A 37 -11.454 -10.371 -5.680 1.00 0.00 C ATOM 525 CG LYS A 37 -11.757 -11.820 -6.033 1.00 0.00 C ATOM 526 CD LYS A 37 -13.256 -12.087 -6.108 1.00 0.00 C ATOM 527 CE LYS A 37 -13.841 -11.726 -7.468 1.00 0.00 C ATOM 528 NZ LYS A 37 -13.849 -10.261 -7.724 1.00 0.00 N ATOM 0 H LYS A 37 -8.476 -11.397 -5.015 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.505 -10.289 -6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.898 -10.142 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.934 -9.721 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.297 -12.064 -6.990 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.308 -12.476 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.446 -13.140 -5.901 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.764 -11.514 -5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.266 -12.223 -8.249 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.860 -12.107 -7.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.618 -10.028 -8.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.996 -9.753 -6.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.939 -9.976 -8.138 1.00 0.00 H new ATOM 542 N ILE A 38 -9.440 -8.163 -4.165 1.00 0.00 N ATOM 543 CA ILE A 38 -9.242 -6.763 -3.822 1.00 0.00 C ATOM 544 C ILE A 38 -7.798 -6.340 -4.064 1.00 0.00 C ATOM 545 O ILE A 38 -6.865 -6.995 -3.602 1.00 0.00 O ATOM 546 CB ILE A 38 -9.616 -6.496 -2.347 1.00 0.00 C ATOM 547 CG1 ILE A 38 -11.061 -6.930 -2.075 1.00 0.00 C ATOM 548 CG2 ILE A 38 -9.424 -5.026 -1.993 1.00 0.00 C ATOM 549 CD1 ILE A 38 -12.086 -6.244 -2.955 1.00 0.00 C ATOM 0 H ILE A 38 -9.315 -8.808 -3.385 1.00 0.00 H new ATOM 0 HA ILE A 38 -9.896 -6.175 -4.466 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.951 -7.085 -1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -11.139 -8.008 -2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -11.300 -6.728 -1.031 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.694 -4.865 -0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -8.381 -4.748 -2.145 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -10.059 -4.412 -2.631 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -13.083 -6.605 -2.701 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.039 -5.167 -2.797 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -11.875 -6.467 -4.001 1.00 0.00 H new ATOM 561 N CYS A 39 -7.616 -5.238 -4.777 1.00 0.00 N ATOM 562 CA CYS A 39 -6.282 -4.733 -5.049 1.00 0.00 C ATOM 563 C CYS A 39 -5.799 -3.916 -3.858 1.00 0.00 C ATOM 564 O CYS A 39 -6.344 -2.853 -3.557 1.00 0.00 O ATOM 565 CB CYS A 39 -6.270 -3.884 -6.324 1.00 0.00 C ATOM 566 SG CYS A 39 -4.612 -3.302 -6.811 1.00 0.00 S ATOM 0 H CYS A 39 -8.372 -4.680 -5.175 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.608 -5.576 -5.204 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.694 -4.468 -7.141 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.919 -3.020 -6.179 1.00 0.00 H new ATOM 571 N HIS A 40 -4.792 -4.426 -3.172 1.00 0.00 N ATOM 572 CA HIS A 40 -4.242 -3.759 -1.995 1.00 0.00 C ATOM 573 C HIS A 40 -3.103 -2.830 -2.395 1.00 0.00 C ATOM 574 O HIS A 40 -2.554 -2.946 -3.492 1.00 0.00 O ATOM 575 CB HIS A 40 -3.734 -4.789 -0.976 1.00 0.00 C ATOM 576 CG HIS A 40 -4.693 -5.909 -0.709 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.989 -5.711 -0.293 1.00 0.00 N ATOM 578 CD2 HIS A 40 -4.535 -7.248 -0.814 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.587 -6.877 -0.154 1.00 0.00 C ATOM 580 NE2 HIS A 40 -5.728 -7.827 -0.463 1.00 0.00 N ATOM 0 H HIS A 40 -4.333 -5.306 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 40 -5.038 -3.172 -1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.794 -5.208 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.517 -4.279 -0.037 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -6.420 -4.803 -0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.637 -7.765 -1.118 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.609 -7.028 0.160 1.00 0.00 H new ATOM 589 N CYS A 41 -2.743 -1.923 -1.502 1.00 0.00 N ATOM 590 CA CYS A 41 -1.657 -0.996 -1.754 1.00 0.00 C ATOM 591 C CYS A 41 -0.339 -1.590 -1.257 1.00 0.00 C ATOM 592 O CYS A 41 0.220 -2.487 -1.889 1.00 0.00 O ATOM 593 CB CYS A 41 -1.923 0.356 -1.082 1.00 0.00 C ATOM 594 SG CYS A 41 -3.377 1.250 -1.719 1.00 0.00 S ATOM 0 H CYS A 41 -3.191 -1.810 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.588 -0.829 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.053 0.195 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.043 0.987 -1.205 1.00 0.00 H new ATOM 599 N ARG A 42 0.141 -1.087 -0.117 1.00 0.00 N ATOM 600 CA ARG A 42 1.386 -1.550 0.495 1.00 0.00 C ATOM 601 C ARG A 42 2.595 -1.286 -0.402 1.00 0.00 C ATOM 602 O ARG A 42 2.469 -0.671 -1.467 1.00 0.00 O ATOM 603 CB ARG A 42 1.288 -3.030 0.874 1.00 0.00 C ATOM 604 CG ARG A 42 0.372 -3.282 2.061 1.00 0.00 C ATOM 605 CD ARG A 42 0.373 -4.744 2.460 1.00 0.00 C ATOM 606 NE ARG A 42 1.694 -5.199 2.892 1.00 0.00 N ATOM 607 CZ ARG A 42 2.025 -6.480 3.037 1.00 0.00 C ATOM 608 NH1 ARG A 42 1.141 -7.428 2.750 1.00 0.00 N ATOM 609 NH2 ARG A 42 3.235 -6.810 3.466 1.00 0.00 N ATOM 0 H ARG A 42 -0.324 -0.346 0.407 1.00 0.00 H new ATOM 0 HA ARG A 42 1.536 -0.974 1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.925 -3.595 0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.284 -3.407 1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.693 -2.673 2.906 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.643 -2.972 1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.344 -4.899 3.266 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.040 -5.349 1.617 1.00 0.00 H new ATOM 0 HE ARG A 42 2.403 -4.494 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.210 -7.174 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.393 -8.410 2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.914 -6.082 3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.487 -7.792 3.576 1.00 0.00 H new ATOM 623 N ASP A 43 3.766 -1.725 0.058 1.00 0.00 N ATOM 624 CA ASP A 43 5.020 -1.521 -0.666 1.00 0.00 C ATOM 625 C ASP A 43 5.271 -0.033 -0.858 1.00 0.00 C ATOM 626 O ASP A 43 5.314 0.475 -1.983 1.00 0.00 O ATOM 627 CB ASP A 43 5.023 -2.257 -2.007 1.00 0.00 C ATOM 628 CG ASP A 43 5.587 -3.657 -1.896 1.00 0.00 C ATOM 629 OD1 ASP A 43 5.063 -4.461 -1.105 1.00 0.00 O ATOM 630 OD2 ASP A 43 6.561 -3.970 -2.610 1.00 0.00 O ATOM 0 H ASP A 43 3.872 -2.229 0.938 1.00 0.00 H new ATOM 0 HA ASP A 43 5.831 -1.941 -0.070 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.005 -2.308 -2.393 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.609 -1.688 -2.729 1.00 0.00 H new ATOM 635 N LYS A 44 5.412 0.652 0.267 1.00 0.00 N ATOM 636 CA LYS A 44 5.639 2.088 0.292 1.00 0.00 C ATOM 637 C LYS A 44 6.962 2.474 -0.359 1.00 0.00 C ATOM 638 O LYS A 44 7.940 1.721 -0.325 1.00 0.00 O ATOM 639 CB LYS A 44 5.606 2.605 1.731 1.00 0.00 C ATOM 640 CG LYS A 44 5.989 4.072 1.856 1.00 0.00 C ATOM 641 CD LYS A 44 5.962 4.534 3.293 1.00 0.00 C ATOM 642 CE LYS A 44 6.415 5.979 3.431 1.00 0.00 C ATOM 643 NZ LYS A 44 7.781 6.201 2.885 1.00 0.00 N ATOM 0 H LYS A 44 5.372 0.225 1.192 1.00 0.00 H new ATOM 0 HA LYS A 44 4.837 2.548 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.605 2.463 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.284 2.007 2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.986 4.225 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.303 4.679 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.952 4.431 3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.607 3.892 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.710 6.629 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.397 6.263 4.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.098 7.163 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.437 5.508 3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.764 6.087 1.851 1.00 0.00 H new ATOM 657 N PHE A 45 6.980 3.671 -0.919 1.00 0.00 N ATOM 658 CA PHE A 45 8.166 4.216 -1.558 1.00 0.00 C ATOM 659 C PHE A 45 9.026 4.915 -0.517 1.00 0.00 C ATOM 660 O PHE A 45 10.267 4.790 -0.580 1.00 0.00 O ATOM 661 CB PHE A 45 7.786 5.206 -2.665 1.00 0.00 C ATOM 662 CG PHE A 45 7.261 4.566 -3.922 1.00 0.00 C ATOM 663 CD1 PHE A 45 6.319 3.552 -3.872 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.714 4.988 -5.162 1.00 0.00 C ATOM 665 CE1 PHE A 45 5.842 2.974 -5.030 1.00 0.00 C ATOM 666 CE2 PHE A 45 7.239 4.412 -6.323 1.00 0.00 C ATOM 667 CZ PHE A 45 6.301 3.403 -6.258 1.00 0.00 C ATOM 668 OXT PHE A 45 8.451 5.590 0.368 1.00 0.00 O ATOM 0 H PHE A 45 6.172 4.293 -0.944 1.00 0.00 H new ATOM 0 HA PHE A 45 8.725 3.396 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.031 5.891 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.662 5.805 -2.916 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.954 3.210 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.448 5.778 -5.221 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.108 2.184 -4.975 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.602 4.751 -7.282 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.927 2.951 -7.165 1.00 0.00 H new