USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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= -0.0238 X(o=-0.024,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 180:sc= 0.588 USER MOD Single : A 35 ASN : amide:sc= -2.78! C(o=-2.8!,f=-3.7!) USER MOD Single : A 37 LYS NZ :NH3+ -132:sc= -0.983 (180deg=-3.25!) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.060 1.074 0.449 1.00 0.00 N ATOM 254 CA LEU A 19 3.696 0.707 1.815 1.00 0.00 C ATOM 255 C LEU A 19 2.690 -0.438 1.869 1.00 0.00 C ATOM 256 O LEU A 19 2.928 -1.443 2.542 1.00 0.00 O ATOM 257 CB LEU A 19 3.144 1.929 2.551 1.00 0.00 C ATOM 258 CG LEU A 19 4.108 3.114 2.643 1.00 0.00 C ATOM 259 CD1 LEU A 19 3.440 4.295 3.326 1.00 0.00 C ATOM 260 CD2 LEU A 19 5.374 2.718 3.386 1.00 0.00 C ATOM 0 HA LEU A 19 4.603 0.355 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.234 2.257 2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.861 1.630 3.560 1.00 0.00 H new ATOM 0 HG LEU A 19 4.381 3.411 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.141 5.127 3.382 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.563 4.597 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.136 4.009 4.333 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.047 3.574 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.118 2.393 4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.867 1.903 2.856 1.00 0.00 H new ATOM 272 N CYS A 20 1.573 -0.291 1.171 1.00 0.00 N ATOM 273 CA CYS A 20 0.546 -1.325 1.163 1.00 0.00 C ATOM 274 C CYS A 20 1.105 -2.605 0.548 1.00 0.00 C ATOM 275 O CYS A 20 0.889 -3.701 1.065 1.00 0.00 O ATOM 276 CB CYS A 20 -0.690 -0.842 0.397 1.00 0.00 C ATOM 277 SG CYS A 20 -2.278 -1.457 1.058 1.00 0.00 S ATOM 0 H CYS A 20 1.355 0.529 0.605 1.00 0.00 H new ATOM 0 HA CYS A 20 0.244 -1.538 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.705 0.248 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.600 -1.151 -0.644 1.00 0.00 H new ATOM 282 N ALA A 21 1.839 -2.451 -0.550 1.00 0.00 N ATOM 283 CA ALA A 21 2.451 -3.574 -1.245 1.00 0.00 C ATOM 284 C ALA A 21 3.324 -4.399 -0.309 1.00 0.00 C ATOM 285 O ALA A 21 3.238 -5.622 -0.308 1.00 0.00 O ATOM 286 CB ALA A 21 3.268 -3.083 -2.426 1.00 0.00 C ATOM 0 H ALA A 21 2.025 -1.545 -0.981 1.00 0.00 H new ATOM 0 HA ALA A 21 1.649 -4.216 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.719 -3.934 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.620 -2.547 -3.119 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.053 -2.414 -2.073 1.00 0.00 H new ATOM 292 N ALA A 22 4.152 -3.730 0.495 1.00 0.00 N ATOM 293 CA ALA A 22 5.028 -4.424 1.439 1.00 0.00 C ATOM 294 C ALA A 22 4.212 -5.297 2.387 1.00 0.00 C ATOM 295 O ALA A 22 4.573 -6.439 2.673 1.00 0.00 O ATOM 296 CB ALA A 22 5.863 -3.422 2.223 1.00 0.00 C ATOM 0 H ALA A 22 4.234 -2.713 0.511 1.00 0.00 H new ATOM 0 HA ALA A 22 5.701 -5.069 0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.509 -3.954 2.921 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.475 -2.840 1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.204 -2.753 2.777 1.00 0.00 H new ATOM 302 N HIS A 23 3.100 -4.747 2.848 1.00 0.00 N ATOM 303 CA HIS A 23 2.192 -5.450 3.747 1.00 0.00 C ATOM 304 C HIS A 23 1.581 -6.656 3.031 1.00 0.00 C ATOM 305 O HIS A 23 1.517 -7.759 3.569 1.00 0.00 O ATOM 306 CB HIS A 23 1.091 -4.477 4.188 1.00 0.00 C ATOM 307 CG HIS A 23 0.172 -4.985 5.261 1.00 0.00 C ATOM 308 ND1 HIS A 23 -0.943 -4.284 5.667 1.00 0.00 N ATOM 309 CD2 HIS A 23 0.210 -6.101 6.024 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.548 -4.944 6.632 1.00 0.00 C ATOM 311 NE2 HIS A 23 -0.872 -6.050 6.868 1.00 0.00 N ATOM 0 H HIS A 23 2.800 -3.801 2.611 1.00 0.00 H new ATOM 0 HA HIS A 23 2.734 -5.810 4.621 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.561 -3.559 4.541 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.492 -4.213 3.316 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.952 -6.885 5.978 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.446 -4.632 7.144 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.113 -6.755 7.565 1.00 0.00 H new ATOM 320 N CYS A 24 1.130 -6.414 1.813 1.00 0.00 N ATOM 321 CA CYS A 24 0.502 -7.432 0.977 1.00 0.00 C ATOM 322 C CYS A 24 1.463 -8.554 0.587 1.00 0.00 C ATOM 323 O CYS A 24 1.107 -9.729 0.664 1.00 0.00 O ATOM 324 CB CYS A 24 -0.052 -6.750 -0.261 1.00 0.00 C ATOM 325 SG CYS A 24 -1.319 -5.518 0.152 1.00 0.00 S ATOM 0 H CYS A 24 1.188 -5.498 1.369 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.296 -7.906 1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.761 -6.267 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.479 -7.499 -0.928 1.00 0.00 H new ATOM 330 N ILE A 25 2.672 -8.192 0.165 1.00 0.00 N ATOM 331 CA ILE A 25 3.680 -9.172 -0.245 1.00 0.00 C ATOM 332 C ILE A 25 3.935 -10.192 0.862 1.00 0.00 C ATOM 333 O ILE A 25 4.145 -11.378 0.594 1.00 0.00 O ATOM 334 CB ILE A 25 5.008 -8.485 -0.649 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.802 -7.644 -1.912 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.111 -9.516 -0.872 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.023 -6.849 -2.323 1.00 0.00 C ATOM 0 H ILE A 25 2.981 -7.222 0.097 1.00 0.00 H new ATOM 0 HA ILE A 25 3.286 -9.693 -1.117 1.00 0.00 H new ATOM 0 HB ILE A 25 5.317 -7.831 0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.515 -8.302 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.971 -6.958 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.033 -9.007 -1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.274 -10.079 0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.815 -10.199 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.800 -6.279 -3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.299 -6.165 -1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.851 -7.530 -2.520 1.00 0.00 H new ATOM 349 N ALA A 26 3.896 -9.728 2.104 1.00 0.00 N ATOM 350 CA ALA A 26 4.107 -10.593 3.254 1.00 0.00 C ATOM 351 C ALA A 26 3.103 -11.748 3.267 1.00 0.00 C ATOM 352 O ALA A 26 3.437 -12.865 3.654 1.00 0.00 O ATOM 353 CB ALA A 26 4.019 -9.788 4.540 1.00 0.00 C ATOM 0 H ALA A 26 3.719 -8.752 2.340 1.00 0.00 H new ATOM 0 HA ALA A 26 5.106 -11.023 3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.179 -10.447 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.782 -9.010 4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.033 -9.329 4.615 1.00 0.00 H new ATOM 359 N ARG A 27 1.875 -11.478 2.827 1.00 0.00 N ATOM 360 CA ARG A 27 0.837 -12.507 2.781 1.00 0.00 C ATOM 361 C ARG A 27 0.775 -13.180 1.407 1.00 0.00 C ATOM 362 O ARG A 27 -0.276 -13.672 0.999 1.00 0.00 O ATOM 363 CB ARG A 27 -0.541 -11.927 3.130 1.00 0.00 C ATOM 364 CG ARG A 27 -0.677 -11.459 4.569 1.00 0.00 C ATOM 365 CD ARG A 27 -0.247 -10.012 4.734 1.00 0.00 C ATOM 366 NE ARG A 27 -0.253 -9.591 6.135 1.00 0.00 N ATOM 367 CZ ARG A 27 0.690 -9.921 7.021 1.00 0.00 C ATOM 368 NH1 ARG A 27 1.709 -10.690 6.663 1.00 0.00 N ATOM 369 NH2 ARG A 27 0.609 -9.486 8.268 1.00 0.00 N ATOM 0 H ARG A 27 1.575 -10.560 2.499 1.00 0.00 H new ATOM 0 HA ARG A 27 1.103 -13.256 3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.747 -11.087 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.301 -12.683 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.713 -11.570 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.072 -12.094 5.217 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.754 -9.883 4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.914 -9.369 4.160 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.027 -9.008 6.455 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.777 -11.034 5.705 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.425 -10.938 7.346 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.174 -8.898 8.553 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.330 -9.739 8.944 1.00 0.00 H new ATOM 383 N ARG A 28 1.911 -13.209 0.714 1.00 0.00 N ATOM 384 CA ARG A 28 2.023 -13.833 -0.611 1.00 0.00 C ATOM 385 C ARG A 28 1.192 -13.117 -1.680 1.00 0.00 C ATOM 386 O ARG A 28 0.617 -13.764 -2.559 1.00 0.00 O ATOM 387 CB ARG A 28 1.614 -15.310 -0.561 1.00 0.00 C ATOM 388 CG ARG A 28 2.508 -16.182 0.303 1.00 0.00 C ATOM 389 CD ARG A 28 1.997 -17.614 0.339 1.00 0.00 C ATOM 390 NE ARG A 28 2.014 -18.241 -0.985 1.00 0.00 N ATOM 391 CZ ARG A 28 3.108 -18.721 -1.576 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.251 -18.804 -0.901 1.00 0.00 N ATOM 393 NH2 ARG A 28 3.047 -19.160 -2.828 1.00 0.00 N ATOM 0 H ARG A 28 2.783 -12.801 1.052 1.00 0.00 H new ATOM 0 HA ARG A 28 3.073 -13.749 -0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.592 -15.378 -0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.611 -15.708 -1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.526 -16.164 -0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.547 -15.780 1.315 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.610 -18.200 1.024 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.980 -17.625 0.732 1.00 0.00 H new ATOM 0 HE ARG A 28 1.130 -18.315 -1.488 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.292 -18.500 0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.086 -19.172 -1.356 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.163 -19.130 -3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.884 -19.527 -3.281 1.00 0.00 H new ATOM 407 N TYR A 29 1.149 -11.793 -1.638 1.00 0.00 N ATOM 408 CA TYR A 29 0.413 -11.036 -2.647 1.00 0.00 C ATOM 409 C TYR A 29 1.386 -10.305 -3.554 1.00 0.00 C ATOM 410 O TYR A 29 2.502 -9.985 -3.144 1.00 0.00 O ATOM 411 CB TYR A 29 -0.570 -10.038 -2.032 1.00 0.00 C ATOM 412 CG TYR A 29 -1.782 -10.682 -1.399 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.745 -11.164 -0.099 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.965 -10.816 -2.111 1.00 0.00 C ATOM 415 CE1 TYR A 29 -2.851 -11.759 0.473 1.00 0.00 C ATOM 416 CE2 TYR A 29 -4.077 -11.408 -1.546 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.014 -11.878 -0.254 1.00 0.00 C ATOM 418 OH TYR A 29 -5.119 -12.470 0.315 1.00 0.00 O ATOM 0 H TYR A 29 1.608 -11.224 -0.927 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.172 -11.753 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.049 -9.448 -1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.901 -9.346 -2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.835 -11.072 0.475 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.017 -10.451 -3.126 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.804 -12.130 1.486 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.991 -11.502 -2.114 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.857 -12.474 -0.330 1.00 0.00 H new ATOM 428 N ARG A 30 0.961 -10.053 -4.782 1.00 0.00 N ATOM 429 CA ARG A 30 1.793 -9.364 -5.761 1.00 0.00 C ATOM 430 C ARG A 30 2.036 -7.919 -5.341 1.00 0.00 C ATOM 431 O ARG A 30 3.169 -7.437 -5.351 1.00 0.00 O ATOM 432 CB ARG A 30 1.139 -9.397 -7.144 1.00 0.00 C ATOM 433 CG ARG A 30 1.018 -10.791 -7.736 1.00 0.00 C ATOM 434 CD ARG A 30 0.423 -10.752 -9.136 1.00 0.00 C ATOM 435 NE ARG A 30 1.238 -9.962 -10.060 1.00 0.00 N ATOM 436 CZ ARG A 30 0.931 -9.756 -11.340 1.00 0.00 C ATOM 437 NH1 ARG A 30 -0.163 -10.298 -11.861 1.00 0.00 N ATOM 438 NH2 ARG A 30 1.722 -9.014 -12.105 1.00 0.00 N ATOM 0 H ARG A 30 0.038 -10.317 -5.128 1.00 0.00 H new ATOM 0 HA ARG A 30 2.751 -9.882 -5.810 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.145 -8.955 -7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.719 -8.773 -7.824 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.002 -11.260 -7.770 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.393 -11.409 -7.091 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.327 -11.769 -9.517 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.582 -10.332 -9.091 1.00 0.00 H new ATOM 0 HE ARG A 30 2.096 -9.542 -9.701 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.772 -10.875 -11.281 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.394 -10.138 -12.841 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.568 -8.600 -11.713 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.484 -8.858 -13.085 1.00 0.00 H new ATOM 452 N GLY A 31 0.965 -7.238 -4.969 1.00 0.00 N ATOM 453 CA GLY A 31 1.067 -5.860 -4.546 1.00 0.00 C ATOM 454 C GLY A 31 -0.295 -5.259 -4.299 1.00 0.00 C ATOM 455 O GLY A 31 -1.147 -5.248 -5.187 1.00 0.00 O ATOM 0 H GLY A 31 0.019 -7.620 -4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.664 -5.800 -3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.589 -5.281 -5.308 1.00 0.00 H new ATOM 459 N GLY A 32 -0.505 -4.772 -3.089 1.00 0.00 N ATOM 460 CA GLY A 32 -1.777 -4.187 -2.729 1.00 0.00 C ATOM 461 C GLY A 32 -1.884 -2.724 -3.086 1.00 0.00 C ATOM 462 O GLY A 32 -2.240 -1.907 -2.243 1.00 0.00 O ATOM 0 H GLY A 32 0.190 -4.772 -2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.576 -4.735 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.933 -4.304 -1.657 1.00 0.00 H new ATOM 466 N TYR A 33 -1.592 -2.390 -4.330 1.00 0.00 N ATOM 467 CA TYR A 33 -1.678 -1.012 -4.781 1.00 0.00 C ATOM 468 C TYR A 33 -3.122 -0.529 -4.749 1.00 0.00 C ATOM 469 O TYR A 33 -4.055 -1.338 -4.779 1.00 0.00 O ATOM 470 CB TYR A 33 -1.089 -0.851 -6.187 1.00 0.00 C ATOM 471 CG TYR A 33 -1.584 -1.852 -7.212 1.00 0.00 C ATOM 472 CD1 TYR A 33 -2.908 -1.860 -7.636 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.718 -2.786 -7.763 1.00 0.00 C ATOM 474 CE1 TYR A 33 -3.350 -2.769 -8.576 1.00 0.00 C ATOM 475 CE2 TYR A 33 -1.153 -3.697 -8.703 1.00 0.00 C ATOM 476 CZ TYR A 33 -2.468 -3.685 -9.107 1.00 0.00 C ATOM 477 OH TYR A 33 -2.904 -4.592 -10.045 1.00 0.00 O ATOM 0 H TYR A 33 -1.294 -3.053 -5.046 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.090 -0.398 -4.098 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.314 0.153 -6.545 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.004 -0.930 -6.120 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.602 -1.143 -7.223 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.316 -2.800 -7.450 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.382 -2.762 -8.894 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.464 -4.417 -9.120 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.157 -5.165 -10.318 1.00 0.00 H new ATOM 487 N CYS A 34 -3.303 0.785 -4.687 1.00 0.00 N ATOM 488 CA CYS A 34 -4.635 1.370 -4.658 1.00 0.00 C ATOM 489 C CYS A 34 -5.460 0.868 -5.833 1.00 0.00 C ATOM 490 O CYS A 34 -5.061 1.010 -6.990 1.00 0.00 O ATOM 491 CB CYS A 34 -4.558 2.896 -4.701 1.00 0.00 C ATOM 492 SG CYS A 34 -3.879 3.662 -3.193 1.00 0.00 S ATOM 0 H CYS A 34 -2.543 1.464 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.115 1.068 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.944 3.192 -5.552 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.558 3.293 -4.876 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.856 4.954 -3.335 1.00 0.00 H new ATOM 497 N ASN A 35 -6.603 0.274 -5.528 1.00 0.00 N ATOM 498 CA ASN A 35 -7.486 -0.259 -6.552 1.00 0.00 C ATOM 499 C ASN A 35 -8.273 0.872 -7.216 1.00 0.00 C ATOM 500 O ASN A 35 -7.802 2.010 -7.288 1.00 0.00 O ATOM 501 CB ASN A 35 -8.449 -1.284 -5.942 1.00 0.00 C ATOM 502 CG ASN A 35 -7.769 -2.538 -5.398 1.00 0.00 C ATOM 503 OD1 ASN A 35 -8.419 -3.370 -4.770 1.00 0.00 O ATOM 504 ND2 ASN A 35 -6.472 -2.699 -5.640 1.00 0.00 N ATOM 0 H ASN A 35 -6.942 0.149 -4.574 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.879 -0.755 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -9.005 -0.807 -5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -9.176 -1.578 -6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.989 -3.531 -5.301 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.959 -1.990 -6.165 1.00 0.00 H new ATOM 511 N GLY A 36 -9.470 0.563 -7.689 1.00 0.00 N ATOM 512 CA GLY A 36 -10.294 1.564 -8.333 1.00 0.00 C ATOM 513 C GLY A 36 -11.009 2.462 -7.347 1.00 0.00 C ATOM 514 O GLY A 36 -11.176 3.656 -7.587 1.00 0.00 O ATOM 0 H GLY A 36 -9.887 -0.366 -7.638 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.671 2.174 -8.987 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.030 1.069 -8.966 1.00 0.00 H new ATOM 518 N LYS A 37 -11.449 1.880 -6.240 1.00 0.00 N ATOM 519 CA LYS A 37 -12.178 2.616 -5.208 1.00 0.00 C ATOM 520 C LYS A 37 -11.254 3.445 -4.315 1.00 0.00 C ATOM 521 O LYS A 37 -11.588 3.703 -3.160 1.00 0.00 O ATOM 522 CB LYS A 37 -12.969 1.637 -4.340 1.00 0.00 C ATOM 523 CG LYS A 37 -14.063 0.894 -5.088 1.00 0.00 C ATOM 524 CD LYS A 37 -14.686 -0.213 -4.243 1.00 0.00 C ATOM 525 CE LYS A 37 -15.469 0.331 -3.054 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.592 0.746 -1.926 1.00 0.00 N ATOM 0 H LYS A 37 -11.314 0.891 -6.030 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.849 3.306 -5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.280 0.911 -3.909 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.417 2.183 -3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.838 1.599 -5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.650 0.464 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.349 -0.812 -4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.900 -0.877 -3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.065 1.184 -3.377 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.166 -0.431 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.958 0.348 -1.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.626 0.396 -2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.578 1.784 -1.861 1.00 0.00 H new ATOM 540 N ARG A 38 -10.116 3.876 -4.859 1.00 0.00 N ATOM 541 CA ARG A 38 -9.153 4.691 -4.124 1.00 0.00 C ATOM 542 C ARG A 38 -8.811 4.057 -2.771 1.00 0.00 C ATOM 543 O ARG A 38 -8.743 4.729 -1.743 1.00 0.00 O ATOM 544 CB ARG A 38 -9.707 6.110 -3.967 1.00 0.00 C ATOM 545 CG ARG A 38 -8.724 7.140 -3.425 1.00 0.00 C ATOM 546 CD ARG A 38 -7.314 6.977 -3.987 1.00 0.00 C ATOM 547 NE ARG A 38 -6.471 6.127 -3.135 1.00 0.00 N ATOM 548 CZ ARG A 38 -6.047 6.469 -1.912 1.00 0.00 C ATOM 549 NH1 ARG A 38 -6.243 7.693 -1.449 1.00 0.00 N ATOM 550 NH2 ARG A 38 -5.382 5.593 -1.170 1.00 0.00 N ATOM 0 H ARG A 38 -9.838 3.670 -5.818 1.00 0.00 H new ATOM 0 HA ARG A 38 -8.221 4.744 -4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -10.066 6.451 -4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.571 6.073 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.089 8.140 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.687 7.061 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.371 6.544 -4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.850 7.958 -4.090 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.190 5.217 -3.499 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.721 8.386 -2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.916 7.944 -0.516 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.193 4.658 -1.531 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.059 5.855 -0.238 1.00 0.00 H new ATOM 564 N VAL A 39 -8.585 2.754 -2.789 1.00 0.00 N ATOM 565 CA VAL A 39 -8.235 2.011 -1.586 1.00 0.00 C ATOM 566 C VAL A 39 -7.209 0.952 -1.941 1.00 0.00 C ATOM 567 O VAL A 39 -7.410 0.185 -2.884 1.00 0.00 O ATOM 568 CB VAL A 39 -9.462 1.309 -0.943 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.045 0.507 0.282 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.542 2.309 -0.566 1.00 0.00 C ATOM 0 H VAL A 39 -8.638 2.182 -3.632 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.840 2.726 -0.865 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.874 0.628 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.920 0.024 0.716 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.319 -0.252 -0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.596 1.174 1.018 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -11.385 1.783 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.140 3.025 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.876 2.837 -1.459 1.00 0.00 H new ATOM 580 N CYS A 40 -6.115 0.900 -1.200 1.00 0.00 N ATOM 581 CA CYS A 40 -5.096 -0.095 -1.472 1.00 0.00 C ATOM 582 C CYS A 40 -5.558 -1.433 -0.906 1.00 0.00 C ATOM 583 O CYS A 40 -5.884 -1.544 0.277 1.00 0.00 O ATOM 584 CB CYS A 40 -3.729 0.325 -0.907 1.00 0.00 C ATOM 585 SG CYS A 40 -3.523 0.145 0.896 1.00 0.00 S ATOM 0 H CYS A 40 -5.913 1.524 -0.419 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.960 -0.190 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.957 -0.264 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.553 1.368 -1.171 1.00 0.00 H new ATOM 590 N VAL A 41 -5.626 -2.435 -1.763 1.00 0.00 N ATOM 591 CA VAL A 41 -6.078 -3.756 -1.361 1.00 0.00 C ATOM 592 C VAL A 41 -5.117 -4.802 -1.888 1.00 0.00 C ATOM 593 O VAL A 41 -4.753 -4.773 -3.065 1.00 0.00 O ATOM 594 CB VAL A 41 -7.503 -4.054 -1.886 1.00 0.00 C ATOM 595 CG1 VAL A 41 -7.945 -5.456 -1.497 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.498 -3.025 -1.368 1.00 0.00 C ATOM 0 H VAL A 41 -5.372 -2.359 -2.748 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.106 -3.786 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.476 -3.992 -2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.950 -5.640 -1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.256 -6.186 -1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.946 -5.549 -0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.492 -3.256 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.514 -3.050 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.202 -2.031 -1.704 1.00 0.00 H new ATOM 606 N CYS A 42 -4.694 -5.704 -1.013 1.00 0.00 N ATOM 607 CA CYS A 42 -3.757 -6.749 -1.385 1.00 0.00 C ATOM 608 C CYS A 42 -4.299 -7.598 -2.522 1.00 0.00 C ATOM 609 O CYS A 42 -5.377 -8.188 -2.425 1.00 0.00 O ATOM 610 CB CYS A 42 -3.413 -7.602 -0.164 1.00 0.00 C ATOM 611 SG CYS A 42 -2.666 -6.629 1.171 1.00 0.00 S ATOM 0 H CYS A 42 -4.988 -5.731 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.841 -6.281 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.318 -8.085 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.726 -8.395 -0.460 1.00 0.00 H new ATOM 616 N ARG A 43 -3.542 -7.634 -3.606 1.00 0.00 N ATOM 617 CA ARG A 43 -3.913 -8.376 -4.790 1.00 0.00 C ATOM 618 C ARG A 43 -2.650 -8.782 -5.536 1.00 0.00 C ATOM 619 O ARG A 43 -2.748 -9.550 -6.515 1.00 0.00 O ATOM 620 CB ARG A 43 -4.820 -7.520 -5.688 1.00 0.00 C ATOM 621 CG ARG A 43 -4.199 -6.200 -6.110 1.00 0.00 C ATOM 622 CD ARG A 43 -5.044 -5.505 -7.164 1.00 0.00 C ATOM 623 NE ARG A 43 -5.172 -6.311 -8.378 1.00 0.00 N ATOM 624 CZ ARG A 43 -5.744 -5.887 -9.504 1.00 0.00 C ATOM 625 NH1 ARG A 43 -6.247 -4.660 -9.583 1.00 0.00 N ATOM 626 NH2 ARG A 43 -5.809 -6.694 -10.556 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.558 -8.339 -5.125 1.00 0.00 O ATOM 0 H ARG A 43 -2.650 -7.146 -3.686 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.466 -9.271 -4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.075 -8.092 -6.580 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.752 -7.319 -5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.092 -5.551 -5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.197 -6.376 -6.502 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.035 -5.300 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.596 -4.543 -7.412 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.799 -7.260 -8.361 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.197 -4.035 -8.778 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.683 -4.342 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.422 -7.636 -10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.246 -6.372 -11.419 1.00 0.00 H new