USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 X(o=0,f=-0.0095) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 70:sc= 1.97 USER MOD Single : A 35 ASN : amide:sc= -1.27 K(o=-1.3,f=-4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.061 1.006 -0.469 1.00 0.00 N ATOM 254 CA LEU A 19 3.659 0.720 0.920 1.00 0.00 C ATOM 255 C LEU A 19 2.658 -0.432 1.059 1.00 0.00 C ATOM 256 O LEU A 19 2.887 -1.366 1.830 1.00 0.00 O ATOM 257 CB LEU A 19 3.085 1.979 1.575 1.00 0.00 C ATOM 258 CG LEU A 19 3.953 3.230 1.449 1.00 0.00 C ATOM 259 CD1 LEU A 19 3.309 4.394 2.177 1.00 0.00 C ATOM 260 CD2 LEU A 19 5.354 2.971 1.984 1.00 0.00 C ATOM 0 HA LEU A 19 4.568 0.401 1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.110 2.187 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.920 1.776 2.633 1.00 0.00 H new ATOM 0 HG LEU A 19 4.036 3.486 0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.939 5.278 2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.329 4.596 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.195 4.145 3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.954 3.875 1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.296 2.688 3.035 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.817 2.164 1.416 1.00 0.00 H new ATOM 272 N CYS A 20 1.551 -0.354 0.338 1.00 0.00 N ATOM 273 CA CYS A 20 0.507 -1.375 0.397 1.00 0.00 C ATOM 274 C CYS A 20 1.067 -2.745 0.026 1.00 0.00 C ATOM 275 O CYS A 20 0.734 -3.755 0.651 1.00 0.00 O ATOM 276 CB CYS A 20 -0.648 -0.986 -0.533 1.00 0.00 C ATOM 277 SG CYS A 20 -2.073 -2.126 -0.525 1.00 0.00 S ATOM 0 H CYS A 20 1.347 0.413 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 20 0.131 -1.438 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.998 0.008 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.265 -0.916 -1.551 1.00 0.00 H new ATOM 282 N ALA A 21 1.934 -2.767 -0.983 1.00 0.00 N ATOM 283 CA ALA A 21 2.554 -4.003 -1.442 1.00 0.00 C ATOM 284 C ALA A 21 3.300 -4.711 -0.321 1.00 0.00 C ATOM 285 O ALA A 21 3.307 -5.933 -0.268 1.00 0.00 O ATOM 286 CB ALA A 21 3.497 -3.735 -2.597 1.00 0.00 C ATOM 0 H ALA A 21 2.223 -1.937 -1.500 1.00 0.00 H new ATOM 0 HA ALA A 21 1.751 -4.657 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.948 -4.672 -2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.942 -3.292 -3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.280 -3.048 -2.276 1.00 0.00 H new ATOM 292 N ALA A 22 3.925 -3.948 0.568 1.00 0.00 N ATOM 293 CA ALA A 22 4.672 -4.526 1.681 1.00 0.00 C ATOM 294 C ALA A 22 3.782 -5.440 2.517 1.00 0.00 C ATOM 295 O ALA A 22 4.184 -6.542 2.895 1.00 0.00 O ATOM 296 CB ALA A 22 5.271 -3.429 2.547 1.00 0.00 C ATOM 0 H ALA A 22 3.930 -2.928 0.541 1.00 0.00 H new ATOM 0 HA ALA A 22 5.484 -5.126 1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.824 -3.878 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.946 -2.819 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.473 -2.802 2.944 1.00 0.00 H new ATOM 302 N HIS A 23 2.566 -4.989 2.788 1.00 0.00 N ATOM 303 CA HIS A 23 1.619 -5.779 3.560 1.00 0.00 C ATOM 304 C HIS A 23 1.134 -6.956 2.720 1.00 0.00 C ATOM 305 O HIS A 23 0.927 -8.058 3.225 1.00 0.00 O ATOM 306 CB HIS A 23 0.434 -4.921 4.006 1.00 0.00 C ATOM 307 CG HIS A 23 -0.448 -5.597 5.011 1.00 0.00 C ATOM 308 ND1 HIS A 23 -0.034 -5.907 6.286 1.00 0.00 N ATOM 309 CD2 HIS A 23 -1.723 -6.033 4.918 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.016 -6.502 6.932 1.00 0.00 C ATOM 311 NE2 HIS A 23 -2.056 -6.590 6.127 1.00 0.00 N ATOM 0 H HIS A 23 2.212 -4.081 2.485 1.00 0.00 H new ATOM 0 HA HIS A 23 2.119 -6.155 4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.809 -3.990 4.431 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.161 -4.655 3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.363 -5.957 4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.976 -6.858 7.951 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.958 -7.003 6.363 1.00 0.00 H new ATOM 320 N CYS A 24 0.964 -6.703 1.431 1.00 0.00 N ATOM 321 CA CYS A 24 0.515 -7.717 0.489 1.00 0.00 C ATOM 322 C CYS A 24 1.549 -8.826 0.347 1.00 0.00 C ATOM 323 O CYS A 24 1.213 -10.004 0.416 1.00 0.00 O ATOM 324 CB CYS A 24 0.229 -7.062 -0.853 1.00 0.00 C ATOM 325 SG CYS A 24 -1.090 -5.825 -0.736 1.00 0.00 S ATOM 0 H CYS A 24 1.133 -5.790 1.009 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.400 -8.174 0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.137 -6.589 -1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.054 -7.826 -1.577 1.00 0.00 H new ATOM 330 N ILE A 25 2.809 -8.443 0.182 1.00 0.00 N ATOM 331 CA ILE A 25 3.897 -9.403 0.064 1.00 0.00 C ATOM 332 C ILE A 25 3.967 -10.239 1.336 1.00 0.00 C ATOM 333 O ILE A 25 4.211 -11.446 1.291 1.00 0.00 O ATOM 334 CB ILE A 25 5.249 -8.701 -0.198 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.223 -8.013 -1.569 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.401 -9.697 -0.121 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.476 -7.225 -1.887 1.00 0.00 C ATOM 0 H ILE A 25 3.103 -7.468 0.127 1.00 0.00 H new ATOM 0 HA ILE A 25 3.699 -10.050 -0.791 1.00 0.00 H new ATOM 0 HB ILE A 25 5.405 -7.947 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.076 -8.769 -2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.364 -7.343 -1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.342 -9.180 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.426 -10.148 0.871 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.259 -10.476 -0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.379 -6.770 -2.873 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.615 -6.445 -1.139 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.338 -7.893 -1.879 1.00 0.00 H new ATOM 349 N ALA A 26 3.700 -9.588 2.465 1.00 0.00 N ATOM 350 CA ALA A 26 3.683 -10.259 3.754 1.00 0.00 C ATOM 351 C ALA A 26 2.625 -11.356 3.749 1.00 0.00 C ATOM 352 O ALA A 26 2.842 -12.450 4.259 1.00 0.00 O ATOM 353 CB ALA A 26 3.405 -9.262 4.868 1.00 0.00 C ATOM 0 H ALA A 26 3.492 -8.590 2.509 1.00 0.00 H new ATOM 0 HA ALA A 26 4.660 -10.708 3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.396 -9.781 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.183 -8.499 4.876 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.436 -8.791 4.701 1.00 0.00 H new ATOM 359 N ARG A 27 1.482 -11.056 3.139 1.00 0.00 N ATOM 360 CA ARG A 27 0.387 -12.015 3.034 1.00 0.00 C ATOM 361 C ARG A 27 0.579 -12.937 1.831 1.00 0.00 C ATOM 362 O ARG A 27 -0.356 -13.605 1.394 1.00 0.00 O ATOM 363 CB ARG A 27 -0.952 -11.284 2.921 1.00 0.00 C ATOM 364 CG ARG A 27 -1.390 -10.602 4.205 1.00 0.00 C ATOM 365 CD ARG A 27 -1.679 -11.616 5.304 1.00 0.00 C ATOM 366 NE ARG A 27 -2.144 -10.972 6.531 1.00 0.00 N ATOM 367 CZ ARG A 27 -1.379 -10.216 7.318 1.00 0.00 C ATOM 368 NH1 ARG A 27 -0.073 -10.129 7.095 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.913 -9.588 8.355 1.00 0.00 N ATOM 0 H ARG A 27 1.290 -10.152 2.708 1.00 0.00 H new ATOM 0 HA ARG A 27 0.386 -12.624 3.938 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.882 -10.537 2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.720 -11.997 2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.612 -9.915 4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.282 -10.005 4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.433 -12.323 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.777 -12.190 5.515 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.117 -11.110 6.803 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.347 -10.642 6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.510 -9.550 7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.909 -9.683 8.551 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.328 -9.009 8.957 1.00 0.00 H new ATOM 383 N ARG A 28 1.806 -12.972 1.320 1.00 0.00 N ATOM 384 CA ARG A 28 2.178 -13.813 0.182 1.00 0.00 C ATOM 385 C ARG A 28 1.458 -13.424 -1.111 1.00 0.00 C ATOM 386 O ARG A 28 1.250 -14.267 -1.986 1.00 0.00 O ATOM 387 CB ARG A 28 1.922 -15.286 0.505 1.00 0.00 C ATOM 388 CG ARG A 28 2.841 -15.839 1.581 1.00 0.00 C ATOM 389 CD ARG A 28 2.353 -17.188 2.079 1.00 0.00 C ATOM 390 NE ARG A 28 2.187 -18.150 0.993 1.00 0.00 N ATOM 391 CZ ARG A 28 1.634 -19.351 1.145 1.00 0.00 C ATOM 392 NH1 ARG A 28 1.200 -19.740 2.339 1.00 0.00 N ATOM 393 NH2 ARG A 28 1.511 -20.160 0.101 1.00 0.00 N ATOM 0 H ARG A 28 2.578 -12.414 1.685 1.00 0.00 H new ATOM 0 HA ARG A 28 3.242 -13.653 0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.887 -15.405 0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.044 -15.876 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.851 -15.939 1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.893 -15.138 2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.062 -17.583 2.807 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.403 -17.060 2.597 1.00 0.00 H new ATOM 0 HE ARG A 28 2.514 -17.886 0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.290 -19.118 3.142 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.777 -20.661 2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.840 -19.861 -0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.087 -21.081 0.216 1.00 0.00 H new ATOM 407 N TYR A 29 1.114 -12.152 -1.256 1.00 0.00 N ATOM 408 CA TYR A 29 0.467 -11.679 -2.478 1.00 0.00 C ATOM 409 C TYR A 29 1.520 -11.167 -3.452 1.00 0.00 C ATOM 410 O TYR A 29 2.717 -11.361 -3.241 1.00 0.00 O ATOM 411 CB TYR A 29 -0.541 -10.560 -2.196 1.00 0.00 C ATOM 412 CG TYR A 29 -1.882 -11.032 -1.684 1.00 0.00 C ATOM 413 CD1 TYR A 29 -2.045 -11.458 -0.376 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.990 -11.043 -2.521 1.00 0.00 C ATOM 415 CE1 TYR A 29 -3.277 -11.881 0.088 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.223 -11.465 -2.067 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.363 -11.882 -0.762 1.00 0.00 C ATOM 418 OH TYR A 29 -5.593 -12.294 -0.304 1.00 0.00 O ATOM 0 H TYR A 29 1.269 -11.432 -0.551 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.073 -12.522 -2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.109 -9.876 -1.466 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.697 -9.991 -3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.196 -11.460 0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.885 -10.716 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.388 -12.209 1.111 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.074 -11.468 -2.732 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.249 -12.232 -1.029 1.00 0.00 H new ATOM 428 N ARG A 30 1.076 -10.493 -4.503 1.00 0.00 N ATOM 429 CA ARG A 30 1.987 -9.937 -5.486 1.00 0.00 C ATOM 430 C ARG A 30 2.393 -8.528 -5.083 1.00 0.00 C ATOM 431 O ARG A 30 3.578 -8.234 -4.918 1.00 0.00 O ATOM 432 CB ARG A 30 1.343 -9.913 -6.870 1.00 0.00 C ATOM 433 CG ARG A 30 1.089 -11.292 -7.448 1.00 0.00 C ATOM 434 CD ARG A 30 0.402 -11.198 -8.796 1.00 0.00 C ATOM 435 NE ARG A 30 -0.946 -10.642 -8.692 1.00 0.00 N ATOM 436 CZ ARG A 30 -1.643 -10.189 -9.730 1.00 0.00 C ATOM 437 NH1 ARG A 30 -1.084 -10.134 -10.934 1.00 0.00 N ATOM 438 NH2 ARG A 30 -2.893 -9.775 -9.559 1.00 0.00 N ATOM 0 H ARG A 30 0.089 -10.319 -4.695 1.00 0.00 H new ATOM 0 HA ARG A 30 2.873 -10.570 -5.527 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.398 -9.373 -6.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.987 -9.356 -7.551 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.034 -11.826 -7.554 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.471 -11.870 -6.761 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.999 -10.576 -9.463 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.350 -12.190 -9.245 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.377 -10.599 -7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.119 -10.439 -11.063 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.619 -9.786 -11.730 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.318 -9.805 -8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.428 -9.427 -10.355 1.00 0.00 H new ATOM 452 N GLY A 31 1.406 -7.660 -4.912 1.00 0.00 N ATOM 453 CA GLY A 31 1.689 -6.296 -4.521 1.00 0.00 C ATOM 454 C GLY A 31 0.886 -5.276 -5.304 1.00 0.00 C ATOM 455 O GLY A 31 0.567 -5.487 -6.477 1.00 0.00 O ATOM 0 H GLY A 31 0.417 -7.876 -5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.478 -6.178 -3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.752 -6.097 -4.659 1.00 0.00 H new ATOM 459 N GLY A 32 0.564 -4.170 -4.652 1.00 0.00 N ATOM 460 CA GLY A 32 -0.193 -3.114 -5.287 1.00 0.00 C ATOM 461 C GLY A 32 -0.476 -1.983 -4.324 1.00 0.00 C ATOM 462 O GLY A 32 0.296 -1.754 -3.391 1.00 0.00 O ATOM 0 H GLY A 32 0.818 -3.984 -3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.360 -2.733 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.133 -3.515 -5.666 1.00 0.00 H new ATOM 466 N TYR A 33 -1.582 -1.291 -4.538 1.00 0.00 N ATOM 467 CA TYR A 33 -1.983 -0.190 -3.682 1.00 0.00 C ATOM 468 C TYR A 33 -3.508 -0.092 -3.685 1.00 0.00 C ATOM 469 O TYR A 33 -4.196 -1.090 -3.471 1.00 0.00 O ATOM 470 CB TYR A 33 -1.343 1.121 -4.157 1.00 0.00 C ATOM 471 CG TYR A 33 -1.381 2.238 -3.130 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.921 2.036 -1.837 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.869 3.495 -3.460 1.00 0.00 C ATOM 474 CE1 TYR A 33 -0.944 3.054 -0.902 1.00 0.00 C ATOM 475 CE2 TYR A 33 -1.896 4.517 -2.532 1.00 0.00 C ATOM 476 CZ TYR A 33 -1.431 4.292 -1.254 1.00 0.00 C ATOM 477 OH TYR A 33 -1.452 5.310 -0.329 1.00 0.00 O ATOM 0 H TYR A 33 -2.225 -1.476 -5.308 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.639 -0.371 -2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.305 0.928 -4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.853 1.455 -5.060 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.538 1.066 -1.556 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.234 3.677 -4.460 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.581 2.879 0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.280 5.489 -2.806 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.825 6.118 -0.740 1.00 0.00 H new ATOM 487 N CYS A 34 -4.036 1.093 -3.933 1.00 0.00 N ATOM 488 CA CYS A 34 -5.472 1.284 -3.962 1.00 0.00 C ATOM 489 C CYS A 34 -6.049 0.785 -5.278 1.00 0.00 C ATOM 490 O CYS A 34 -5.827 1.377 -6.338 1.00 0.00 O ATOM 491 CB CYS A 34 -5.807 2.755 -3.744 1.00 0.00 C ATOM 492 SG CYS A 34 -5.061 3.445 -2.233 1.00 0.00 S ATOM 0 H CYS A 34 -3.492 1.936 -4.117 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.922 0.704 -3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.466 3.330 -4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.890 2.871 -3.692 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.774 3.544 -2.390 1.00 0.00 H new ATOM 497 N ASN A 35 -6.782 -0.315 -5.202 1.00 0.00 N ATOM 498 CA ASN A 35 -7.396 -0.911 -6.377 1.00 0.00 C ATOM 499 C ASN A 35 -8.774 -0.296 -6.628 1.00 0.00 C ATOM 500 O ASN A 35 -8.989 0.879 -6.330 1.00 0.00 O ATOM 501 CB ASN A 35 -7.483 -2.426 -6.205 1.00 0.00 C ATOM 502 CG ASN A 35 -6.209 -3.106 -6.656 1.00 0.00 C ATOM 503 OD1 ASN A 35 -6.049 -3.448 -7.827 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.275 -3.278 -5.745 1.00 0.00 N ATOM 0 H ASN A 35 -6.967 -0.815 -4.333 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.778 -0.703 -7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.674 -2.665 -5.159 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.326 -2.811 -6.779 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.385 -3.706 -6.001 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.441 -2.983 -4.783 1.00 0.00 H new ATOM 511 N GLY A 36 -9.707 -1.087 -7.156 1.00 0.00 N ATOM 512 CA GLY A 36 -11.051 -0.598 -7.421 1.00 0.00 C ATOM 513 C GLY A 36 -11.735 -0.074 -6.173 1.00 0.00 C ATOM 514 O GLY A 36 -12.554 0.841 -6.241 1.00 0.00 O ATOM 0 H GLY A 36 -9.554 -2.064 -7.406 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.005 0.196 -8.167 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.649 -1.403 -7.849 1.00 0.00 H new ATOM 518 N LYS A 37 -11.390 -0.655 -5.027 1.00 0.00 N ATOM 519 CA LYS A 37 -11.963 -0.246 -3.744 1.00 0.00 C ATOM 520 C LYS A 37 -11.511 1.163 -3.350 1.00 0.00 C ATOM 521 O LYS A 37 -12.065 1.755 -2.421 1.00 0.00 O ATOM 522 CB LYS A 37 -11.558 -1.232 -2.646 1.00 0.00 C ATOM 523 CG LYS A 37 -12.157 -2.620 -2.809 1.00 0.00 C ATOM 524 CD LYS A 37 -13.632 -2.647 -2.446 1.00 0.00 C ATOM 525 CE LYS A 37 -13.844 -2.393 -0.961 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.264 -2.573 -0.562 1.00 0.00 N ATOM 0 H LYS A 37 -10.713 -1.415 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.047 -0.242 -3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.471 -1.316 -2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.860 -0.828 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.031 -2.951 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.615 -3.325 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.164 -1.893 -3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.057 -3.614 -2.715 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.217 -3.072 -0.384 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.525 -1.380 -0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.364 -2.390 0.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.861 -1.907 -1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.562 -3.547 -0.770 1.00 0.00 H new ATOM 540 N ARG A 38 -10.495 1.678 -4.047 1.00 0.00 N ATOM 541 CA ARG A 38 -9.938 3.006 -3.772 1.00 0.00 C ATOM 542 C ARG A 38 -9.296 3.037 -2.390 1.00 0.00 C ATOM 543 O ARG A 38 -9.288 4.064 -1.709 1.00 0.00 O ATOM 544 CB ARG A 38 -11.006 4.101 -3.895 1.00 0.00 C ATOM 545 CG ARG A 38 -11.032 4.779 -5.255 1.00 0.00 C ATOM 546 CD ARG A 38 -11.387 3.809 -6.372 1.00 0.00 C ATOM 547 NE ARG A 38 -11.079 4.361 -7.692 1.00 0.00 N ATOM 548 CZ ARG A 38 -11.712 5.398 -8.248 1.00 0.00 C ATOM 549 NH1 ARG A 38 -12.797 5.914 -7.680 1.00 0.00 N ATOM 550 NH2 ARG A 38 -11.268 5.897 -9.396 1.00 0.00 N ATOM 0 H ARG A 38 -10.036 1.189 -4.815 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.171 3.207 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.985 3.665 -3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.832 4.854 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.756 5.594 -5.239 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.057 5.223 -5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.839 2.877 -6.231 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.448 3.566 -6.319 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.328 3.923 -8.225 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.155 5.518 -6.811 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.272 6.706 -8.113 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -10.449 5.489 -9.847 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.746 6.689 -9.827 1.00 0.00 H new ATOM 564 N VAL A 39 -8.751 1.889 -2.002 1.00 0.00 N ATOM 565 CA VAL A 39 -8.075 1.700 -0.720 1.00 0.00 C ATOM 566 C VAL A 39 -7.032 0.606 -0.921 1.00 0.00 C ATOM 567 O VAL A 39 -7.145 -0.159 -1.879 1.00 0.00 O ATOM 568 CB VAL A 39 -9.053 1.261 0.413 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.352 1.220 1.764 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.271 2.169 0.493 1.00 0.00 C ATOM 0 H VAL A 39 -8.766 1.048 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.633 2.648 -0.412 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.392 0.256 0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.061 0.911 2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.527 0.509 1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.966 2.211 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -10.927 1.829 1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -9.950 3.191 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.810 2.139 -0.454 1.00 0.00 H new ATOM 580 N CYS A 40 -6.027 0.535 -0.048 1.00 0.00 N ATOM 581 CA CYS A 40 -4.980 -0.483 -0.156 1.00 0.00 C ATOM 582 C CYS A 40 -5.603 -1.874 -0.283 1.00 0.00 C ATOM 583 O CYS A 40 -6.217 -2.384 0.656 1.00 0.00 O ATOM 584 CB CYS A 40 -4.056 -0.413 1.071 1.00 0.00 C ATOM 585 SG CYS A 40 -2.932 -1.840 1.293 1.00 0.00 S ATOM 0 H CYS A 40 -5.915 1.170 0.742 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.388 -0.291 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.455 0.493 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.673 -0.317 1.964 1.00 0.00 H new ATOM 590 N VAL A 41 -5.454 -2.469 -1.459 1.00 0.00 N ATOM 591 CA VAL A 41 -6.002 -3.785 -1.737 1.00 0.00 C ATOM 592 C VAL A 41 -4.905 -4.702 -2.250 1.00 0.00 C ATOM 593 O VAL A 41 -4.176 -4.358 -3.181 1.00 0.00 O ATOM 594 CB VAL A 41 -7.153 -3.720 -2.772 1.00 0.00 C ATOM 595 CG1 VAL A 41 -7.555 -5.111 -3.241 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.357 -2.999 -2.187 1.00 0.00 C ATOM 0 H VAL A 41 -4.951 -2.053 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.410 -4.179 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.790 -3.162 -3.635 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.365 -5.031 -3.966 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.699 -5.600 -3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.890 -5.700 -2.387 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.155 -2.963 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.706 -3.533 -1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.074 -1.984 -1.910 1.00 0.00 H new ATOM 606 N CYS A 42 -4.791 -5.861 -1.633 1.00 0.00 N ATOM 607 CA CYS A 42 -3.783 -6.825 -2.017 1.00 0.00 C ATOM 608 C CYS A 42 -4.240 -7.661 -3.196 1.00 0.00 C ATOM 609 O CYS A 42 -5.401 -8.061 -3.282 1.00 0.00 O ATOM 610 CB CYS A 42 -3.408 -7.696 -0.824 1.00 0.00 C ATOM 611 SG CYS A 42 -2.459 -6.778 0.417 1.00 0.00 S ATOM 0 H CYS A 42 -5.387 -6.158 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.892 -6.284 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.314 -8.093 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.824 -8.550 -1.168 1.00 0.00 H new ATOM 616 N ARG A 43 -3.315 -7.905 -4.107 1.00 0.00 N ATOM 617 CA ARG A 43 -3.587 -8.674 -5.301 1.00 0.00 C ATOM 618 C ARG A 43 -2.355 -9.487 -5.660 1.00 0.00 C ATOM 619 O ARG A 43 -2.478 -10.455 -6.440 1.00 0.00 O ATOM 620 CB ARG A 43 -3.955 -7.729 -6.447 1.00 0.00 C ATOM 621 CG ARG A 43 -2.839 -6.758 -6.797 1.00 0.00 C ATOM 622 CD ARG A 43 -3.283 -5.721 -7.810 1.00 0.00 C ATOM 623 NE ARG A 43 -2.165 -4.886 -8.244 1.00 0.00 N ATOM 624 CZ ARG A 43 -2.289 -3.813 -9.022 1.00 0.00 C ATOM 625 NH1 ARG A 43 -3.490 -3.397 -9.408 1.00 0.00 N ATOM 626 NH2 ARG A 43 -1.207 -3.146 -9.401 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.266 -9.155 -5.143 1.00 0.00 O ATOM 0 H ARG A 43 -2.353 -7.573 -4.036 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.423 -9.351 -5.125 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.207 -8.317 -7.329 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.847 -7.166 -6.174 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.498 -6.257 -5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.988 -7.312 -7.195 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.724 -6.219 -8.674 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.060 -5.093 -7.374 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.229 -5.142 -7.930 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.325 -3.901 -9.108 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.577 -2.574 -10.004 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.284 -3.456 -9.096 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.298 -2.323 -9.997 1.00 0.00 H new