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= -0.0351 X(o=-0.035,f=0) 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 102:sc= 0.741 USER MOD Single : A 35 ASN : amide:sc= -4.86! C(o=-4.9!,f=-6.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.730 1.127 0.847 1.00 0.00 N ATOM 254 CA LEU A 19 4.533 0.408 2.134 1.00 0.00 C ATOM 255 C LEU A 19 3.381 -0.613 2.140 1.00 0.00 C ATOM 256 O LEU A 19 3.501 -1.681 2.741 1.00 0.00 O ATOM 257 CB LEU A 19 4.434 1.378 3.331 1.00 0.00 C ATOM 258 CG LEU A 19 3.371 2.478 3.261 1.00 0.00 C ATOM 259 CD1 LEU A 19 2.014 1.967 3.721 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.794 3.677 4.094 1.00 0.00 C ATOM 0 HA LEU A 19 5.438 -0.189 2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.249 0.788 4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.405 1.856 3.458 1.00 0.00 H new ATOM 0 HG LEU A 19 3.278 2.786 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.282 2.772 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.700 1.142 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.086 1.621 4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.028 4.450 4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.921 3.372 5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.737 4.070 3.713 1.00 0.00 H new ATOM 272 N CYS A 20 2.276 -0.287 1.498 1.00 0.00 N ATOM 273 CA CYS A 20 1.115 -1.163 1.448 1.00 0.00 C ATOM 274 C CYS A 20 1.453 -2.497 0.781 1.00 0.00 C ATOM 275 O CYS A 20 0.990 -3.553 1.217 1.00 0.00 O ATOM 276 CB CYS A 20 -0.028 -0.470 0.705 1.00 0.00 C ATOM 277 SG CYS A 20 -1.563 -1.445 0.620 1.00 0.00 S ATOM 0 H CYS A 20 2.155 0.592 0.995 1.00 0.00 H new ATOM 0 HA CYS A 20 0.802 -1.374 2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.241 0.480 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.300 -0.240 -0.309 1.00 0.00 H new ATOM 282 N ALA A 21 2.270 -2.447 -0.268 1.00 0.00 N ATOM 283 CA ALA A 21 2.668 -3.657 -0.980 1.00 0.00 C ATOM 284 C ALA A 21 3.442 -4.595 -0.064 1.00 0.00 C ATOM 285 O ALA A 21 3.289 -5.810 -0.147 1.00 0.00 O ATOM 286 CB ALA A 21 3.501 -3.318 -2.201 1.00 0.00 C ATOM 0 H ALA A 21 2.668 -1.585 -0.642 1.00 0.00 H new ATOM 0 HA ALA A 21 1.760 -4.162 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.785 -4.237 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.919 -2.690 -2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.399 -2.783 -1.892 1.00 0.00 H new ATOM 292 N ALA A 22 4.267 -4.021 0.809 1.00 0.00 N ATOM 293 CA ALA A 22 5.066 -4.804 1.746 1.00 0.00 C ATOM 294 C ALA A 22 4.179 -5.715 2.584 1.00 0.00 C ATOM 295 O ALA A 22 4.489 -6.894 2.774 1.00 0.00 O ATOM 296 CB ALA A 22 5.885 -3.889 2.642 1.00 0.00 C ATOM 0 H ALA A 22 4.399 -3.013 0.886 1.00 0.00 H new ATOM 0 HA ALA A 22 5.749 -5.429 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.475 -4.490 3.334 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.552 -3.282 2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.217 -3.238 3.205 1.00 0.00 H new ATOM 302 N HIS A 23 3.064 -5.170 3.063 1.00 0.00 N ATOM 303 CA HIS A 23 2.118 -5.939 3.864 1.00 0.00 C ATOM 304 C HIS A 23 1.521 -7.059 3.015 1.00 0.00 C ATOM 305 O HIS A 23 1.353 -8.187 3.476 1.00 0.00 O ATOM 306 CB HIS A 23 1.004 -5.032 4.401 1.00 0.00 C ATOM 307 CG HIS A 23 0.116 -5.684 5.424 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.046 -5.107 5.888 1.00 0.00 N ATOM 309 CD2 HIS A 23 0.230 -6.864 6.081 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.605 -5.900 6.783 1.00 0.00 C ATOM 311 NE2 HIS A 23 -0.850 -6.973 6.917 1.00 0.00 N ATOM 0 H HIS A 23 2.794 -4.198 2.910 1.00 0.00 H new ATOM 0 HA HIS A 23 2.646 -6.372 4.714 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.456 -4.144 4.842 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.390 -4.696 3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.026 -7.585 5.967 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.524 -5.704 7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.039 -7.757 7.542 1.00 0.00 H new ATOM 320 N CYS A 24 1.214 -6.731 1.769 1.00 0.00 N ATOM 321 CA CYS A 24 0.645 -7.690 0.835 1.00 0.00 C ATOM 322 C CYS A 24 1.636 -8.808 0.531 1.00 0.00 C ATOM 323 O CYS A 24 1.292 -9.986 0.595 1.00 0.00 O ATOM 324 CB CYS A 24 0.233 -6.975 -0.447 1.00 0.00 C ATOM 325 SG CYS A 24 -1.093 -5.759 -0.189 1.00 0.00 S ATOM 0 H CYS A 24 1.351 -5.799 1.379 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.236 -8.142 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.102 -6.472 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.096 -7.713 -1.178 1.00 0.00 H new ATOM 330 N ILE A 25 2.869 -8.435 0.217 1.00 0.00 N ATOM 331 CA ILE A 25 3.913 -9.404 -0.084 1.00 0.00 C ATOM 332 C ILE A 25 4.151 -10.321 1.113 1.00 0.00 C ATOM 333 O ILE A 25 4.372 -11.522 0.957 1.00 0.00 O ATOM 334 CB ILE A 25 5.229 -8.701 -0.486 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.022 -7.895 -1.774 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.350 -9.716 -0.666 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.227 -7.074 -2.180 1.00 0.00 C ATOM 0 H ILE A 25 3.172 -7.462 0.164 1.00 0.00 H new ATOM 0 HA ILE A 25 3.577 -10.005 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 25 5.516 -8.018 0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.771 -8.580 -2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.168 -7.230 -1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.267 -9.199 -0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.509 -10.252 0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.077 -10.425 -1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.005 -6.532 -3.099 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.467 -6.364 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.078 -7.734 -2.345 1.00 0.00 H new ATOM 349 N ALA A 26 4.077 -9.747 2.309 1.00 0.00 N ATOM 350 CA ALA A 26 4.261 -10.499 3.547 1.00 0.00 C ATOM 351 C ALA A 26 3.184 -11.568 3.715 1.00 0.00 C ATOM 352 O ALA A 26 3.355 -12.519 4.476 1.00 0.00 O ATOM 353 CB ALA A 26 4.261 -9.557 4.742 1.00 0.00 C ATOM 0 H ALA A 26 3.889 -8.754 2.448 1.00 0.00 H new ATOM 0 HA ALA A 26 5.226 -11.003 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.399 -10.131 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.074 -8.838 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.310 -9.026 4.787 1.00 0.00 H new ATOM 359 N ARG A 27 2.074 -11.411 3.008 1.00 0.00 N ATOM 360 CA ARG A 27 0.980 -12.369 3.084 1.00 0.00 C ATOM 361 C ARG A 27 0.806 -13.098 1.752 1.00 0.00 C ATOM 362 O ARG A 27 -0.287 -13.550 1.413 1.00 0.00 O ATOM 363 CB ARG A 27 -0.314 -11.663 3.487 1.00 0.00 C ATOM 364 CG ARG A 27 -0.296 -11.111 4.906 1.00 0.00 C ATOM 365 CD ARG A 27 -0.378 -12.218 5.949 1.00 0.00 C ATOM 366 NE ARG A 27 0.846 -13.022 6.037 1.00 0.00 N ATOM 367 CZ ARG A 27 0.958 -14.120 6.789 1.00 0.00 C ATOM 368 NH1 ARG A 27 -0.087 -14.566 7.474 1.00 0.00 N ATOM 369 NH2 ARG A 27 2.109 -14.779 6.846 1.00 0.00 N ATOM 0 H ARG A 27 1.907 -10.629 2.375 1.00 0.00 H new ATOM 0 HA ARG A 27 1.221 -13.111 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.503 -10.845 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.144 -12.363 3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.616 -10.535 5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.132 -10.425 5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.585 -11.775 6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.217 -12.871 5.711 1.00 0.00 H new ATOM 0 HE ARG A 27 1.657 -12.726 5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.977 -14.070 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.000 -15.405 8.048 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.913 -14.447 6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.189 -15.617 7.422 1.00 0.00 H new ATOM 383 N ARG A 28 1.909 -13.217 1.019 1.00 0.00 N ATOM 384 CA ARG A 28 1.937 -13.902 -0.275 1.00 0.00 C ATOM 385 C ARG A 28 1.006 -13.267 -1.311 1.00 0.00 C ATOM 386 O ARG A 28 0.270 -13.967 -2.009 1.00 0.00 O ATOM 387 CB ARG A 28 1.614 -15.390 -0.117 1.00 0.00 C ATOM 388 CG ARG A 28 2.702 -16.176 0.592 1.00 0.00 C ATOM 389 CD ARG A 28 2.435 -17.669 0.540 1.00 0.00 C ATOM 390 NE ARG A 28 2.477 -18.186 -0.828 1.00 0.00 N ATOM 391 CZ ARG A 28 2.269 -19.464 -1.149 1.00 0.00 C ATOM 392 NH1 ARG A 28 2.027 -20.357 -0.199 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.317 -19.849 -2.421 1.00 0.00 N ATOM 0 H ARG A 28 2.813 -12.841 1.304 1.00 0.00 H new ATOM 0 HA ARG A 28 2.954 -13.793 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.682 -15.494 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.448 -15.824 -1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.666 -15.962 0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.767 -15.853 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.174 -18.191 1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.458 -17.878 0.977 1.00 0.00 H new ATOM 0 HE ARG A 28 2.678 -17.529 -1.582 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.000 -20.067 0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.868 -21.334 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.513 -19.167 -3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.158 -20.827 -2.664 1.00 0.00 H new ATOM 407 N TYR A 29 1.073 -11.951 -1.440 1.00 0.00 N ATOM 408 CA TYR A 29 0.276 -11.232 -2.428 1.00 0.00 C ATOM 409 C TYR A 29 1.199 -10.397 -3.297 1.00 0.00 C ATOM 410 O TYR A 29 2.272 -9.991 -2.850 1.00 0.00 O ATOM 411 CB TYR A 29 -0.766 -10.310 -1.787 1.00 0.00 C ATOM 412 CG TYR A 29 -1.904 -11.019 -1.089 1.00 0.00 C ATOM 413 CD1 TYR A 29 -2.988 -11.503 -1.809 1.00 0.00 C ATOM 414 CD2 TYR A 29 -1.902 -11.191 0.287 1.00 0.00 C ATOM 415 CE1 TYR A 29 -4.036 -12.141 -1.176 1.00 0.00 C ATOM 416 CE2 TYR A 29 -2.948 -11.824 0.928 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.012 -12.297 0.193 1.00 0.00 C ATOM 418 OH TYR A 29 -5.060 -12.922 0.831 1.00 0.00 O ATOM 0 H TYR A 29 1.674 -11.355 -0.871 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.259 -11.976 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.264 -9.665 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.181 -9.663 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.012 -11.378 -2.882 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.068 -10.824 0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.870 -12.516 -1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.932 -11.948 2.001 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.886 -12.951 1.795 1.00 0.00 H new ATOM 428 N ARG A 30 0.784 -10.137 -4.524 1.00 0.00 N ATOM 429 CA ARG A 30 1.580 -9.335 -5.447 1.00 0.00 C ATOM 430 C ARG A 30 1.659 -7.898 -4.950 1.00 0.00 C ATOM 431 O ARG A 30 2.722 -7.276 -4.956 1.00 0.00 O ATOM 432 CB ARG A 30 0.968 -9.356 -6.848 1.00 0.00 C ATOM 433 CG ARG A 30 0.935 -10.730 -7.493 1.00 0.00 C ATOM 434 CD ARG A 30 0.109 -10.711 -8.767 1.00 0.00 C ATOM 435 NE ARG A 30 -1.288 -10.370 -8.500 1.00 0.00 N ATOM 436 CZ ARG A 30 -2.196 -10.118 -9.439 1.00 0.00 C ATOM 437 NH1 ARG A 30 -1.855 -10.106 -10.723 1.00 0.00 N ATOM 438 NH2 ARG A 30 -3.447 -9.862 -9.080 1.00 0.00 N ATOM 0 H ARG A 30 -0.101 -10.468 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 30 2.582 -9.761 -5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.049 -8.968 -6.794 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.533 -8.680 -7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.951 -11.055 -7.718 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.516 -11.454 -6.794 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.533 -9.989 -9.465 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.160 -11.688 -9.248 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.587 -10.322 -7.526 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.890 -10.291 -10.996 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.558 -9.912 -11.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.704 -9.860 -8.093 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.152 -9.667 -9.791 1.00 0.00 H new ATOM 452 N GLY A 31 0.516 -7.378 -4.531 1.00 0.00 N ATOM 453 CA GLY A 31 0.447 -6.019 -4.048 1.00 0.00 C ATOM 454 C GLY A 31 -0.163 -5.098 -5.080 1.00 0.00 C ATOM 455 O GLY A 31 0.143 -5.205 -6.272 1.00 0.00 O ATOM 0 H GLY A 31 -0.372 -7.880 -4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.145 -5.986 -3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.448 -5.670 -3.793 1.00 0.00 H new ATOM 459 N GLY A 32 -1.034 -4.206 -4.638 1.00 0.00 N ATOM 460 CA GLY A 32 -1.671 -3.292 -5.557 1.00 0.00 C ATOM 461 C GLY A 32 -2.286 -2.100 -4.862 1.00 0.00 C ATOM 462 O GLY A 32 -3.233 -2.236 -4.085 1.00 0.00 O ATOM 0 H GLY A 32 -1.310 -4.099 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.937 -2.945 -6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.444 -3.822 -6.113 1.00 0.00 H new ATOM 466 N TYR A 33 -1.748 -0.930 -5.147 1.00 0.00 N ATOM 467 CA TYR A 33 -2.234 0.304 -4.562 1.00 0.00 C ATOM 468 C TYR A 33 -3.541 0.731 -5.215 1.00 0.00 C ATOM 469 O TYR A 33 -3.646 0.756 -6.442 1.00 0.00 O ATOM 470 CB TYR A 33 -1.188 1.400 -4.738 1.00 0.00 C ATOM 471 CG TYR A 33 -1.624 2.764 -4.246 1.00 0.00 C ATOM 472 CD1 TYR A 33 -1.864 2.998 -2.898 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.797 3.816 -5.136 1.00 0.00 C ATOM 474 CE1 TYR A 33 -2.262 4.244 -2.452 1.00 0.00 C ATOM 475 CE2 TYR A 33 -2.194 5.064 -4.698 1.00 0.00 C ATOM 476 CZ TYR A 33 -2.426 5.273 -3.357 1.00 0.00 C ATOM 477 OH TYR A 33 -2.822 6.517 -2.919 1.00 0.00 O ATOM 0 H TYR A 33 -0.964 -0.808 -5.788 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.416 0.138 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.281 1.109 -4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.930 1.473 -5.795 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.738 2.194 -2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.618 3.655 -6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.444 4.412 -1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.322 5.872 -5.403 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.889 7.127 -3.683 1.00 0.00 H new ATOM 487 N CYS A 34 -4.515 1.088 -4.379 1.00 0.00 N ATOM 488 CA CYS A 34 -5.823 1.550 -4.830 1.00 0.00 C ATOM 489 C CYS A 34 -6.422 0.672 -5.924 1.00 0.00 C ATOM 490 O CYS A 34 -6.380 1.010 -7.108 1.00 0.00 O ATOM 491 CB CYS A 34 -5.730 3.001 -5.288 1.00 0.00 C ATOM 492 SG CYS A 34 -5.818 4.209 -3.923 1.00 0.00 S ATOM 0 H CYS A 34 -4.416 1.064 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.501 1.479 -3.980 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.793 3.143 -5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.537 3.203 -5.992 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.624 4.645 -3.652 1.00 0.00 H new ATOM 497 N ASN A 35 -6.998 -0.451 -5.513 1.00 0.00 N ATOM 498 CA ASN A 35 -7.629 -1.376 -6.447 1.00 0.00 C ATOM 499 C ASN A 35 -8.977 -0.820 -6.905 1.00 0.00 C ATOM 500 O ASN A 35 -9.199 0.394 -6.883 1.00 0.00 O ATOM 501 CB ASN A 35 -7.842 -2.739 -5.782 1.00 0.00 C ATOM 502 CG ASN A 35 -6.555 -3.434 -5.372 1.00 0.00 C ATOM 503 OD1 ASN A 35 -6.591 -4.417 -4.642 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.419 -2.966 -5.864 1.00 0.00 N ATOM 0 H ASN A 35 -7.041 -0.744 -4.537 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.974 -1.496 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.469 -2.608 -4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.389 -3.385 -6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.537 -3.426 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.425 -2.145 -6.469 1.00 0.00 H new ATOM 511 N GLY A 36 -9.883 -1.709 -7.295 1.00 0.00 N ATOM 512 CA GLY A 36 -11.205 -1.293 -7.729 1.00 0.00 C ATOM 513 C GLY A 36 -11.974 -0.613 -6.612 1.00 0.00 C ATOM 514 O GLY A 36 -12.856 0.207 -6.857 1.00 0.00 O ATOM 0 H GLY A 36 -9.725 -2.716 -7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.113 -0.611 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.763 -2.161 -8.079 1.00 0.00 H new ATOM 518 N LYS A 37 -11.625 -0.964 -5.376 1.00 0.00 N ATOM 519 CA LYS A 37 -12.267 -0.400 -4.191 1.00 0.00 C ATOM 520 C LYS A 37 -11.776 1.023 -3.899 1.00 0.00 C ATOM 521 O LYS A 37 -12.146 1.609 -2.883 1.00 0.00 O ATOM 522 CB LYS A 37 -11.989 -1.290 -2.978 1.00 0.00 C ATOM 523 CG LYS A 37 -12.545 -2.700 -3.100 1.00 0.00 C ATOM 524 CD LYS A 37 -14.064 -2.706 -3.127 1.00 0.00 C ATOM 525 CE LYS A 37 -14.621 -4.120 -3.049 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.301 -4.923 -4.258 1.00 0.00 N ATOM 0 H LYS A 37 -10.893 -1.644 -5.168 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.338 -0.355 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.912 -1.348 -2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.413 -0.819 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.163 -3.164 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.194 -3.303 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.445 -2.118 -2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.414 -2.227 -4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.217 -4.618 -2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.703 -4.075 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.702 -5.877 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.708 -4.464 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.269 -4.991 -4.367 1.00 0.00 H new ATOM 540 N ARG A 38 -10.936 1.562 -4.790 1.00 0.00 N ATOM 541 CA ARG A 38 -10.372 2.917 -4.647 1.00 0.00 C ATOM 542 C ARG A 38 -9.441 3.014 -3.437 1.00 0.00 C ATOM 543 O ARG A 38 -9.040 4.106 -3.036 1.00 0.00 O ATOM 544 CB ARG A 38 -11.472 3.988 -4.537 1.00 0.00 C ATOM 545 CG ARG A 38 -12.238 4.241 -5.828 1.00 0.00 C ATOM 546 CD ARG A 38 -13.296 3.182 -6.081 1.00 0.00 C ATOM 547 NE ARG A 38 -14.358 3.215 -5.077 1.00 0.00 N ATOM 548 CZ ARG A 38 -15.291 2.273 -4.953 1.00 0.00 C ATOM 549 NH1 ARG A 38 -15.256 1.199 -5.734 1.00 0.00 N ATOM 550 NH2 ARG A 38 -16.244 2.394 -4.036 1.00 0.00 N ATOM 0 H ARG A 38 -10.626 1.075 -5.631 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.794 3.106 -5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.178 3.687 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.019 4.924 -4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.711 5.222 -5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.540 4.263 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.728 3.331 -7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.829 2.197 -6.082 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.386 4.006 -4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.515 1.097 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.970 0.477 -5.640 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.263 3.210 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.957 1.671 -3.943 1.00 0.00 H new ATOM 564 N VAL A 39 -9.096 1.867 -2.872 1.00 0.00 N ATOM 565 CA VAL A 39 -8.212 1.800 -1.716 1.00 0.00 C ATOM 566 C VAL A 39 -7.223 0.660 -1.923 1.00 0.00 C ATOM 567 O VAL A 39 -7.527 -0.290 -2.648 1.00 0.00 O ATOM 568 CB VAL A 39 -8.997 1.567 -0.397 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.085 1.694 0.813 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.170 2.531 -0.275 1.00 0.00 C ATOM 0 H VAL A 39 -9.420 0.957 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.693 2.755 -1.627 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.390 0.551 -0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.662 1.526 1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.288 0.954 0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.651 2.694 0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -10.700 2.343 0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -9.801 3.556 -0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.850 2.384 -1.114 1.00 0.00 H new ATOM 580 N CYS A 40 -6.043 0.756 -1.322 1.00 0.00 N ATOM 581 CA CYS A 40 -5.033 -0.278 -1.476 1.00 0.00 C ATOM 582 C CYS A 40 -5.520 -1.591 -0.874 1.00 0.00 C ATOM 583 O CYS A 40 -5.830 -1.674 0.318 1.00 0.00 O ATOM 584 CB CYS A 40 -3.715 0.141 -0.822 1.00 0.00 C ATOM 585 SG CYS A 40 -2.326 -0.976 -1.197 1.00 0.00 S ATOM 0 H CYS A 40 -5.765 1.536 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.858 -0.420 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.460 1.148 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.853 0.185 0.258 1.00 0.00 H new ATOM 590 N VAL A 41 -5.587 -2.611 -1.710 1.00 0.00 N ATOM 591 CA VAL A 41 -6.031 -3.928 -1.290 1.00 0.00 C ATOM 592 C VAL A 41 -5.023 -4.969 -1.761 1.00 0.00 C ATOM 593 O VAL A 41 -4.474 -4.858 -2.856 1.00 0.00 O ATOM 594 CB VAL A 41 -7.437 -4.259 -1.853 1.00 0.00 C ATOM 595 CG1 VAL A 41 -7.899 -5.636 -1.406 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.453 -3.204 -1.441 1.00 0.00 C ATOM 0 H VAL A 41 -5.336 -2.551 -2.697 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.099 -3.940 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.361 -4.260 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.888 -5.839 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.196 -6.389 -1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.945 -5.669 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.430 -3.461 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.514 -3.162 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.144 -2.232 -1.825 1.00 0.00 H new ATOM 606 N CYS A 42 -4.763 -5.964 -0.934 1.00 0.00 N ATOM 607 CA CYS A 42 -3.808 -6.996 -1.283 1.00 0.00 C ATOM 608 C CYS A 42 -4.385 -7.956 -2.313 1.00 0.00 C ATOM 609 O CYS A 42 -5.436 -8.567 -2.102 1.00 0.00 O ATOM 610 CB CYS A 42 -3.354 -7.744 -0.033 1.00 0.00 C ATOM 611 SG CYS A 42 -2.349 -6.720 1.083 1.00 0.00 S ATOM 0 H CYS A 42 -5.199 -6.079 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.939 -6.516 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.230 -8.106 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.778 -8.620 -0.330 1.00 0.00 H new ATOM 616 N ARG A 43 -3.681 -8.083 -3.425 1.00 0.00 N ATOM 617 CA ARG A 43 -4.079 -8.958 -4.511 1.00 0.00 C ATOM 618 C ARG A 43 -2.855 -9.283 -5.349 1.00 0.00 C ATOM 619 O ARG A 43 -2.968 -10.077 -6.303 1.00 0.00 O ATOM 620 CB ARG A 43 -5.168 -8.309 -5.379 1.00 0.00 C ATOM 621 CG ARG A 43 -4.784 -6.959 -5.976 1.00 0.00 C ATOM 622 CD ARG A 43 -5.851 -6.430 -6.931 1.00 0.00 C ATOM 623 NE ARG A 43 -6.163 -7.370 -8.012 1.00 0.00 N ATOM 624 CZ ARG A 43 -7.168 -8.252 -7.975 1.00 0.00 C ATOM 625 NH1 ARG A 43 -8.041 -8.232 -6.971 1.00 0.00 N ATOM 626 NH2 ARG A 43 -7.321 -9.128 -8.963 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.776 -8.749 -5.026 1.00 0.00 O ATOM 0 H ARG A 43 -2.812 -7.578 -3.599 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.499 -9.874 -4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.422 -8.991 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.067 -8.182 -4.776 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.628 -6.239 -5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.837 -7.054 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.760 -6.215 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.512 -5.488 -7.362 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.576 -7.350 -8.846 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.945 -7.542 -6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.806 -8.906 -6.947 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.672 -9.128 -9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.087 -9.800 -8.934 1.00 0.00 H new