USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0725) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS :FLIP no HD1:sc= -0.919 F(o=-4.4!,f=-0.92) USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.083) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -6.662 0.161 -6.751 1.00 0.00 N ATOM 273 CA CYS A 20 -5.413 0.335 -6.030 1.00 0.00 C ATOM 274 C CYS A 20 -4.580 1.468 -6.618 1.00 0.00 C ATOM 275 O CYS A 20 -3.918 2.186 -5.882 1.00 0.00 O ATOM 276 CB CYS A 20 -4.604 -0.965 -6.028 1.00 0.00 C ATOM 277 SG CYS A 20 -4.235 -1.616 -7.686 1.00 0.00 S ATOM 0 HA CYS A 20 -5.664 0.598 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.666 -0.795 -5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.154 -1.721 -5.467 1.00 0.00 H new ATOM 282 N ALA A 21 -4.593 1.615 -7.942 1.00 0.00 N ATOM 283 CA ALA A 21 -3.804 2.654 -8.610 1.00 0.00 C ATOM 284 C ALA A 21 -3.993 4.033 -7.975 1.00 0.00 C ATOM 285 O ALA A 21 -3.045 4.591 -7.418 1.00 0.00 O ATOM 286 CB ALA A 21 -4.144 2.706 -10.088 1.00 0.00 C ATOM 0 H ALA A 21 -5.139 1.030 -8.574 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.755 2.385 -8.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.550 3.482 -10.571 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.923 1.742 -10.546 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.204 2.931 -10.210 1.00 0.00 H new ATOM 292 N ALA A 22 -5.209 4.575 -8.031 1.00 0.00 N ATOM 293 CA ALA A 22 -5.487 5.882 -7.429 1.00 0.00 C ATOM 294 C ALA A 22 -5.652 5.751 -5.915 1.00 0.00 C ATOM 295 O ALA A 22 -6.625 6.223 -5.331 1.00 0.00 O ATOM 296 CB ALA A 22 -6.720 6.521 -8.054 1.00 0.00 C ATOM 0 H ALA A 22 -6.012 4.136 -8.482 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.636 6.534 -7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.903 7.490 -7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.557 6.657 -9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.584 5.874 -7.898 1.00 0.00 H new ATOM 302 N HIS A 23 -4.683 5.095 -5.300 1.00 0.00 N ATOM 303 CA HIS A 23 -4.661 4.863 -3.865 1.00 0.00 C ATOM 304 C HIS A 23 -3.229 4.566 -3.453 1.00 0.00 C ATOM 305 O HIS A 23 -2.704 5.139 -2.502 1.00 0.00 O ATOM 306 CB HIS A 23 -5.579 3.686 -3.501 1.00 0.00 C ATOM 307 CG HIS A 23 -5.632 3.372 -2.034 1.00 0.00 C ATOM 308 ND1 HIS A 23 -6.091 4.261 -1.089 1.00 0.00 N ATOM 309 CD2 HIS A 23 -5.296 2.248 -1.355 1.00 0.00 C ATOM 310 CE1 HIS A 23 -6.036 3.703 0.103 1.00 0.00 C ATOM 311 NE2 HIS A 23 -5.557 2.482 -0.028 1.00 0.00 N ATOM 0 H HIS A 23 -3.878 4.703 -5.789 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.024 5.745 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.588 3.907 -3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.243 2.799 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.897 1.338 -1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.333 4.168 1.031 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.405 1.819 0.732 1.00 0.00 H new ATOM 320 N CYS A 24 -2.604 3.678 -4.204 1.00 0.00 N ATOM 321 CA CYS A 24 -1.229 3.288 -3.968 1.00 0.00 C ATOM 322 C CYS A 24 -0.278 4.396 -4.389 1.00 0.00 C ATOM 323 O CYS A 24 0.566 4.832 -3.613 1.00 0.00 O ATOM 324 CB CYS A 24 -0.915 2.009 -4.749 1.00 0.00 C ATOM 325 SG CYS A 24 -1.927 0.585 -4.241 1.00 0.00 S ATOM 0 H CYS A 24 -3.038 3.206 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.096 3.105 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.069 2.194 -5.812 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.138 1.762 -4.618 1.00 0.00 H new ATOM 330 N LEU A 25 -0.424 4.845 -5.626 1.00 0.00 N ATOM 331 CA LEU A 25 0.431 5.892 -6.164 1.00 0.00 C ATOM 332 C LEU A 25 0.255 7.210 -5.418 1.00 0.00 C ATOM 333 O LEU A 25 1.238 7.871 -5.093 1.00 0.00 O ATOM 334 CB LEU A 25 0.170 6.087 -7.662 1.00 0.00 C ATOM 335 CG LEU A 25 0.736 4.992 -8.580 1.00 0.00 C ATOM 336 CD1 LEU A 25 2.192 4.712 -8.244 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.089 3.718 -8.490 1.00 0.00 C ATOM 0 H LEU A 25 -1.128 4.500 -6.278 1.00 0.00 H new ATOM 0 HA LEU A 25 1.463 5.571 -6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.907 6.149 -7.820 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.592 7.045 -7.965 1.00 0.00 H new ATOM 0 HG LEU A 25 0.681 5.354 -9.607 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.575 3.934 -8.905 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.778 5.622 -8.377 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.269 4.379 -7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.336 2.962 -9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.080 3.350 -7.464 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.115 3.927 -8.791 1.00 0.00 H new ATOM 349 N VAL A 26 -0.988 7.594 -5.150 1.00 0.00 N ATOM 350 CA VAL A 26 -1.262 8.847 -4.449 1.00 0.00 C ATOM 351 C VAL A 26 -0.641 8.858 -3.044 1.00 0.00 C ATOM 352 O VAL A 26 -0.154 9.893 -2.584 1.00 0.00 O ATOM 353 CB VAL A 26 -2.782 9.146 -4.369 1.00 0.00 C ATOM 354 CG1 VAL A 26 -3.518 8.112 -3.533 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.029 10.546 -3.828 1.00 0.00 C ATOM 0 H VAL A 26 -1.819 7.060 -5.405 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.795 9.638 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.178 9.090 -5.383 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.579 8.358 -3.502 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.387 7.125 -3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.116 8.111 -2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.102 10.734 -3.781 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.601 10.631 -2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.561 11.278 -4.486 1.00 0.00 H new ATOM 365 N LYS A 27 -0.647 7.710 -2.369 1.00 0.00 N ATOM 366 CA LYS A 27 -0.073 7.610 -1.028 1.00 0.00 C ATOM 367 C LYS A 27 1.444 7.451 -1.086 1.00 0.00 C ATOM 368 O LYS A 27 2.145 7.730 -0.111 1.00 0.00 O ATOM 369 CB LYS A 27 -0.704 6.455 -0.248 1.00 0.00 C ATOM 370 CG LYS A 27 -2.136 6.728 0.190 1.00 0.00 C ATOM 371 CD LYS A 27 -2.220 7.958 1.082 1.00 0.00 C ATOM 372 CE LYS A 27 -3.652 8.255 1.502 1.00 0.00 C ATOM 373 NZ LYS A 27 -4.216 7.187 2.370 1.00 0.00 N ATOM 0 H LYS A 27 -1.041 6.840 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.295 8.540 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.687 5.557 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.096 6.247 0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.766 6.870 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.526 5.862 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.605 7.806 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.810 8.819 0.554 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.683 9.206 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.274 8.365 0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.130 7.499 2.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.353 6.321 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.559 6.993 3.153 1.00 0.00 H new ATOM 387 N GLY A 28 1.946 7.011 -2.231 1.00 0.00 N ATOM 388 CA GLY A 28 3.375 6.837 -2.400 1.00 0.00 C ATOM 389 C GLY A 28 3.826 5.400 -2.225 1.00 0.00 C ATOM 390 O GLY A 28 4.882 5.142 -1.655 1.00 0.00 O ATOM 0 H GLY A 28 1.387 6.770 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.662 7.183 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.899 7.466 -1.680 1.00 0.00 H new ATOM 394 N TYR A 29 3.036 4.464 -2.734 1.00 0.00 N ATOM 395 CA TYR A 29 3.364 3.046 -2.655 1.00 0.00 C ATOM 396 C TYR A 29 3.539 2.479 -4.058 1.00 0.00 C ATOM 397 O TYR A 29 2.747 2.773 -4.952 1.00 0.00 O ATOM 398 CB TYR A 29 2.269 2.261 -1.921 1.00 0.00 C ATOM 399 CG TYR A 29 2.158 2.568 -0.442 1.00 0.00 C ATOM 400 CD1 TYR A 29 1.768 3.823 0.006 1.00 0.00 C ATOM 401 CD2 TYR A 29 2.445 1.595 0.506 1.00 0.00 C ATOM 402 CE1 TYR A 29 1.666 4.100 1.355 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.346 1.863 1.856 1.00 0.00 C ATOM 404 CZ TYR A 29 1.956 3.117 2.276 1.00 0.00 C ATOM 405 OH TYR A 29 1.854 3.389 3.621 1.00 0.00 O ATOM 0 H TYR A 29 2.156 4.663 -3.210 1.00 0.00 H new ATOM 0 HA TYR A 29 4.293 2.946 -2.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.310 2.470 -2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.460 1.195 -2.044 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.540 4.596 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.751 0.611 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.361 5.082 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.573 1.094 2.580 1.00 0.00 H new ATOM 0 HH TYR A 29 2.092 2.589 4.135 1.00 0.00 H new ATOM 415 N ARG A 30 4.574 1.671 -4.249 1.00 0.00 N ATOM 416 CA ARG A 30 4.836 1.072 -5.554 1.00 0.00 C ATOM 417 C ARG A 30 4.036 -0.214 -5.710 1.00 0.00 C ATOM 418 O ARG A 30 3.773 -0.670 -6.823 1.00 0.00 O ATOM 419 CB ARG A 30 6.325 0.768 -5.735 1.00 0.00 C ATOM 420 CG ARG A 30 7.251 1.872 -5.250 1.00 0.00 C ATOM 421 CD ARG A 30 8.695 1.625 -5.671 1.00 0.00 C ATOM 422 NE ARG A 30 9.096 0.225 -5.510 1.00 0.00 N ATOM 423 CZ ARG A 30 9.179 -0.416 -4.339 1.00 0.00 C ATOM 424 NH1 ARG A 30 9.000 0.235 -3.192 1.00 0.00 N ATOM 425 NH2 ARG A 30 9.465 -1.708 -4.318 1.00 0.00 N ATOM 0 H ARG A 30 5.243 1.416 -3.523 1.00 0.00 H new ATOM 0 HA ARG A 30 4.532 1.789 -6.317 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.564 -0.152 -5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.521 0.583 -6.791 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.915 2.829 -5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.196 1.942 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.821 1.918 -6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.356 2.259 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 30 9.329 -0.300 -6.353 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.797 1.235 -3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.066 -0.266 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.621 -2.210 -5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.530 -2.202 -3.428 1.00 0.00 H new ATOM 439 N GLY A 31 3.676 -0.802 -4.578 1.00 0.00 N ATOM 440 CA GLY A 31 2.928 -2.042 -4.574 1.00 0.00 C ATOM 441 C GLY A 31 1.569 -1.944 -5.238 1.00 0.00 C ATOM 442 O GLY A 31 0.948 -0.880 -5.267 1.00 0.00 O ATOM 0 H GLY A 31 3.892 -0.436 -3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.514 -2.809 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.795 -2.371 -3.543 1.00 0.00 H new ATOM 446 N GLY A 32 1.123 -3.069 -5.765 1.00 0.00 N ATOM 447 CA GLY A 32 -0.159 -3.153 -6.430 1.00 0.00 C ATOM 448 C GLY A 32 -0.474 -4.588 -6.797 1.00 0.00 C ATOM 449 O GLY A 32 -1.128 -4.858 -7.804 1.00 0.00 O ATOM 0 H GLY A 32 1.640 -3.948 -5.743 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.939 -2.758 -5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.150 -2.535 -7.328 1.00 0.00 H new ATOM 453 N TYR A 33 0.012 -5.509 -5.974 1.00 0.00 N ATOM 454 CA TYR A 33 -0.188 -6.935 -6.192 1.00 0.00 C ATOM 455 C TYR A 33 -1.620 -7.341 -5.874 1.00 0.00 C ATOM 456 O TYR A 33 -2.249 -6.775 -4.982 1.00 0.00 O ATOM 457 CB TYR A 33 0.801 -7.749 -5.340 1.00 0.00 C ATOM 458 CG TYR A 33 0.645 -7.565 -3.839 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.381 -8.194 -3.140 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.522 -6.759 -3.122 1.00 0.00 C ATOM 461 CE1 TYR A 33 -0.529 -8.023 -1.779 1.00 0.00 C ATOM 462 CE2 TYR A 33 1.380 -6.586 -1.759 1.00 0.00 C ATOM 463 CZ TYR A 33 0.354 -7.220 -1.094 1.00 0.00 C ATOM 464 OH TYR A 33 0.208 -7.050 0.265 1.00 0.00 O ATOM 0 H TYR A 33 0.554 -5.289 -5.139 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.003 -7.147 -7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.680 -8.806 -5.578 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.817 -7.473 -5.623 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.074 -8.828 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.328 -6.260 -3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.333 -8.517 -1.254 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.070 -5.956 -1.217 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.193 -7.855 0.654 1.00 0.00 H new ATOM 474 N CYS A 34 -2.130 -8.325 -6.592 1.00 0.00 N ATOM 475 CA CYS A 34 -3.481 -8.803 -6.357 1.00 0.00 C ATOM 476 C CYS A 34 -3.532 -9.593 -5.057 1.00 0.00 C ATOM 477 O CYS A 34 -2.647 -10.409 -4.785 1.00 0.00 O ATOM 478 CB CYS A 34 -3.947 -9.688 -7.512 1.00 0.00 C ATOM 479 SG CYS A 34 -3.776 -8.924 -9.155 1.00 0.00 S ATOM 0 H CYS A 34 -1.632 -8.807 -7.340 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.144 -7.941 -6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.378 -10.617 -7.495 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.993 -9.952 -7.354 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.195 -9.753 -10.065 1.00 0.00 H new ATOM 484 N LYS A 35 -4.562 -9.360 -4.262 1.00 0.00 N ATOM 485 CA LYS A 35 -4.726 -10.064 -3.003 1.00 0.00 C ATOM 486 C LYS A 35 -6.206 -10.330 -2.813 1.00 0.00 C ATOM 487 O LYS A 35 -7.001 -9.389 -2.761 1.00 0.00 O ATOM 488 CB LYS A 35 -4.156 -9.235 -1.845 1.00 0.00 C ATOM 489 CG LYS A 35 -3.692 -10.060 -0.649 1.00 0.00 C ATOM 490 CD LYS A 35 -4.850 -10.590 0.184 1.00 0.00 C ATOM 491 CE LYS A 35 -5.636 -9.463 0.837 1.00 0.00 C ATOM 492 NZ LYS A 35 -6.595 -9.972 1.853 1.00 0.00 N ATOM 0 H LYS A 35 -5.300 -8.686 -4.468 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.180 -11.007 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.315 -8.648 -2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.916 -8.529 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.091 -10.898 -1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.047 -9.448 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.515 -11.178 -0.449 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.468 -11.260 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.945 -8.764 1.308 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.178 -8.908 0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.111 -9.173 2.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.271 -10.619 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.075 -10.480 2.597 1.00 0.00 H new ATOM 506 N ASN A 36 -6.565 -11.613 -2.768 1.00 0.00 N ATOM 507 CA ASN A 36 -7.959 -12.055 -2.644 1.00 0.00 C ATOM 508 C ASN A 36 -8.685 -11.871 -3.977 1.00 0.00 C ATOM 509 O ASN A 36 -9.308 -12.803 -4.494 1.00 0.00 O ATOM 510 CB ASN A 36 -8.699 -11.305 -1.526 1.00 0.00 C ATOM 511 CG ASN A 36 -10.177 -11.648 -1.468 1.00 0.00 C ATOM 512 OD1 ASN A 36 -10.557 -12.785 -1.188 1.00 0.00 O ATOM 513 ND2 ASN A 36 -11.020 -10.668 -1.748 1.00 0.00 N ATOM 0 H ASN A 36 -5.895 -12.381 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.951 -13.112 -2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.237 -11.543 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.585 -10.232 -1.677 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -12.025 -10.841 -1.737 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.665 -9.739 -1.975 1.00 0.00 H new ATOM 520 N LYS A 37 -8.575 -10.669 -4.534 1.00 0.00 N ATOM 521 CA LYS A 37 -9.189 -10.327 -5.811 1.00 0.00 C ATOM 522 C LYS A 37 -8.710 -8.951 -6.264 1.00 0.00 C ATOM 523 O LYS A 37 -8.319 -8.755 -7.415 1.00 0.00 O ATOM 524 CB LYS A 37 -10.716 -10.310 -5.689 1.00 0.00 C ATOM 525 CG LYS A 37 -11.428 -9.993 -6.995 1.00 0.00 C ATOM 526 CD LYS A 37 -12.886 -9.633 -6.763 1.00 0.00 C ATOM 527 CE LYS A 37 -13.644 -10.761 -6.086 1.00 0.00 C ATOM 528 NZ LYS A 37 -15.050 -10.383 -5.795 1.00 0.00 N ATOM 0 H LYS A 37 -8.055 -9.901 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.898 -11.081 -6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.054 -11.281 -5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.004 -9.573 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.923 -9.166 -7.494 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.366 -10.853 -7.662 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.945 -8.735 -6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.359 -9.398 -7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.630 -11.644 -6.725 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.141 -11.032 -5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.535 -11.179 -5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.064 -9.556 -5.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.538 -10.149 -6.683 1.00 0.00 H new ATOM 542 N ILE A 38 -8.759 -8.003 -5.342 1.00 0.00 N ATOM 543 CA ILE A 38 -8.354 -6.635 -5.613 1.00 0.00 C ATOM 544 C ILE A 38 -6.873 -6.434 -5.307 1.00 0.00 C ATOM 545 O ILE A 38 -6.334 -7.024 -4.368 1.00 0.00 O ATOM 546 CB ILE A 38 -9.201 -5.635 -4.787 1.00 0.00 C ATOM 547 CG1 ILE A 38 -10.697 -5.857 -5.049 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.817 -4.196 -5.104 1.00 0.00 C ATOM 549 CD1 ILE A 38 -11.096 -5.711 -6.503 1.00 0.00 C ATOM 0 H ILE A 38 -9.080 -8.161 -4.387 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.521 -6.445 -6.673 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.998 -5.814 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.971 -6.855 -4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -11.269 -5.146 -4.453 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.428 -3.517 -4.509 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.765 -4.039 -4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.983 -4.000 -6.163 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -12.168 -5.883 -6.605 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.855 -4.705 -6.847 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.553 -6.440 -7.104 1.00 0.00 H new ATOM 561 N CYS A 39 -6.227 -5.598 -6.101 1.00 0.00 N ATOM 562 CA CYS A 39 -4.818 -5.299 -5.920 1.00 0.00 C ATOM 563 C CYS A 39 -4.608 -4.430 -4.679 1.00 0.00 C ATOM 564 O CYS A 39 -5.432 -3.570 -4.362 1.00 0.00 O ATOM 565 CB CYS A 39 -4.275 -4.599 -7.167 1.00 0.00 C ATOM 566 SG CYS A 39 -5.368 -3.293 -7.812 1.00 0.00 S ATOM 0 H CYS A 39 -6.661 -5.110 -6.884 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.274 -6.232 -5.774 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.303 -4.164 -6.934 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.113 -5.342 -7.948 1.00 0.00 H new ATOM 571 N HIS A 40 -3.512 -4.667 -3.977 1.00 0.00 N ATOM 572 CA HIS A 40 -3.190 -3.917 -2.773 1.00 0.00 C ATOM 573 C HIS A 40 -1.799 -3.316 -2.881 1.00 0.00 C ATOM 574 O HIS A 40 -0.930 -3.863 -3.557 1.00 0.00 O ATOM 575 CB HIS A 40 -3.305 -4.802 -1.532 1.00 0.00 C ATOM 576 CG HIS A 40 -4.723 -5.072 -1.132 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.455 -6.207 -1.191 1.00 0.00 N flip ATOM 578 CD2 HIS A 40 -5.564 -4.105 -0.622 1.00 0.00 C flip ATOM 579 CE1 HIS A 40 -6.709 -5.909 -0.725 1.00 0.00 C flip ATOM 580 NE2 HIS A 40 -6.748 -4.635 -0.387 1.00 0.00 N flip ATOM 0 H HIS A 40 -2.825 -5.379 -4.223 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.910 -3.105 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.800 -5.750 -1.721 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.785 -4.323 -0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.295 -3.075 -0.443 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.532 -6.605 -0.647 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.557 -4.143 -0.008 1.00 0.00 H new ATOM 589 N CYS A 41 -1.626 -2.170 -2.243 1.00 0.00 N ATOM 590 CA CYS A 41 -0.377 -1.419 -2.265 1.00 0.00 C ATOM 591 C CYS A 41 0.784 -2.155 -1.587 1.00 0.00 C ATOM 592 O CYS A 41 1.292 -3.148 -2.115 1.00 0.00 O ATOM 593 CB CYS A 41 -0.606 -0.060 -1.605 1.00 0.00 C ATOM 594 SG CYS A 41 -2.072 0.817 -2.233 1.00 0.00 S ATOM 0 H CYS A 41 -2.358 -1.727 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.085 -1.295 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.710 -0.201 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.274 0.563 -1.761 1.00 0.00 H new ATOM 599 N ARG A 42 1.220 -1.630 -0.433 1.00 0.00 N ATOM 600 CA ARG A 42 2.343 -2.181 0.328 1.00 0.00 C ATOM 601 C ARG A 42 3.664 -1.836 -0.361 1.00 0.00 C ATOM 602 O ARG A 42 3.737 -1.783 -1.590 1.00 0.00 O ATOM 603 CB ARG A 42 2.207 -3.701 0.511 1.00 0.00 C ATOM 604 CG ARG A 42 3.241 -4.301 1.450 1.00 0.00 C ATOM 605 CD ARG A 42 3.084 -5.810 1.564 1.00 0.00 C ATOM 606 NE ARG A 42 3.963 -6.380 2.588 1.00 0.00 N ATOM 607 CZ ARG A 42 3.825 -6.160 3.897 1.00 0.00 C ATOM 608 NH1 ARG A 42 2.795 -5.460 4.354 1.00 0.00 N ATOM 609 NH2 ARG A 42 4.699 -6.661 4.759 1.00 0.00 N ATOM 0 H ARG A 42 0.799 -0.807 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 42 2.333 -1.730 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.211 -3.924 0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.291 -4.184 -0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.242 -4.065 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.143 -3.849 2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.048 -6.049 1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.304 -6.271 0.601 1.00 0.00 H new ATOM 0 HE ARG A 42 4.727 -6.982 2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.103 -5.087 3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.695 -5.295 5.356 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.484 -7.219 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.586 -6.488 5.758 1.00 0.00 H new ATOM 623 N ASP A 43 4.695 -1.581 0.441 1.00 0.00 N ATOM 624 CA ASP A 43 6.024 -1.224 -0.064 1.00 0.00 C ATOM 625 C ASP A 43 5.996 0.143 -0.748 1.00 0.00 C ATOM 626 O ASP A 43 5.817 0.254 -1.967 1.00 0.00 O ATOM 627 CB ASP A 43 6.565 -2.295 -1.021 1.00 0.00 C ATOM 628 CG ASP A 43 8.048 -2.136 -1.303 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.684 -1.230 -0.726 1.00 0.00 O ATOM 630 OD2 ASP A 43 8.597 -2.934 -2.088 1.00 0.00 O ATOM 0 H ASP A 43 4.636 -1.615 1.459 1.00 0.00 H new ATOM 0 HA ASP A 43 6.698 -1.168 0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.385 -3.282 -0.594 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.014 -2.248 -1.960 1.00 0.00 H new ATOM 635 N LYS A 44 6.172 1.179 0.055 1.00 0.00 N ATOM 636 CA LYS A 44 6.175 2.550 -0.435 1.00 0.00 C ATOM 637 C LYS A 44 7.462 2.852 -1.200 1.00 0.00 C ATOM 638 O LYS A 44 8.433 2.102 -1.109 1.00 0.00 O ATOM 639 CB LYS A 44 5.991 3.527 0.720 1.00 0.00 C ATOM 640 CG LYS A 44 7.047 3.427 1.799 1.00 0.00 C ATOM 641 CD LYS A 44 6.778 4.443 2.883 1.00 0.00 C ATOM 642 CE LYS A 44 7.890 4.474 3.917 1.00 0.00 C ATOM 643 NZ LYS A 44 8.039 3.168 4.612 1.00 0.00 N ATOM 0 H LYS A 44 6.316 1.096 1.061 1.00 0.00 H new ATOM 0 HA LYS A 44 5.339 2.669 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.989 4.542 0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.013 3.358 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.051 2.423 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.034 3.595 1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.670 5.431 2.436 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.833 4.210 3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.830 4.736 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.682 5.253 4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.737 3.260 5.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.123 2.881 5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.362 2.449 3.934 1.00 0.00 H new ATOM 657 N PHE A 45 7.459 3.945 -1.958 1.00 0.00 N ATOM 658 CA PHE A 45 8.628 4.341 -2.743 1.00 0.00 C ATOM 659 C PHE A 45 9.853 4.492 -1.851 1.00 0.00 C ATOM 660 O PHE A 45 9.755 5.178 -0.815 1.00 0.00 O ATOM 661 CB PHE A 45 8.370 5.653 -3.495 1.00 0.00 C ATOM 662 CG PHE A 45 7.482 5.512 -4.702 1.00 0.00 C ATOM 663 CD1 PHE A 45 6.147 5.168 -4.569 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.986 5.733 -5.973 1.00 0.00 C ATOM 665 CE1 PHE A 45 5.333 5.046 -5.678 1.00 0.00 C ATOM 666 CE2 PHE A 45 7.177 5.612 -7.086 1.00 0.00 C ATOM 667 CZ PHE A 45 5.850 5.267 -6.938 1.00 0.00 C ATOM 668 OXT PHE A 45 10.905 3.909 -2.182 1.00 0.00 O ATOM 0 H PHE A 45 6.661 4.574 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 45 8.816 3.553 -3.472 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.918 6.369 -2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.326 6.072 -3.809 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.737 4.993 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 45 9.024 6.003 -6.095 1.00 0.00 H new ATOM 0 HE1 PHE A 45 4.294 4.778 -5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.583 5.787 -8.071 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.216 5.170 -7.807 1.00 0.00 H new