USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 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= -0.0453 X(o=-0.045,f=-0.18) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= -0.0196 (180deg=-0.194) 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= 0.123 USER MOD Single : A 35 LYS NZ :NH3+ 173:sc=-0.000242 (180deg=-0.0862) USER MOD Single : A 36 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.7) USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0779 (180deg=-0.337) USER MOD Single : A 40 HIS : no HD1:sc= -0.771 K(o=-0.77,f=-0.091) USER MOD Single : A 44 LYS NZ :NH3+ 168:sc= -0.0639 (180deg=-0.31) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -4.883 -1.260 -9.503 1.00 0.00 N ATOM 273 CA CYS A 20 -3.511 -1.380 -9.054 1.00 0.00 C ATOM 274 C CYS A 20 -2.782 -0.080 -9.366 1.00 0.00 C ATOM 275 O CYS A 20 -1.670 -0.081 -9.891 1.00 0.00 O ATOM 276 CB CYS A 20 -2.824 -2.553 -9.758 1.00 0.00 C ATOM 277 SG CYS A 20 -1.357 -3.183 -8.890 1.00 0.00 S ATOM 0 HA CYS A 20 -3.489 -1.568 -7.980 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.542 -3.365 -9.872 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.533 -2.241 -10.761 1.00 0.00 H new ATOM 282 N ALA A 21 -3.432 1.042 -9.060 1.00 0.00 N ATOM 283 CA ALA A 21 -2.841 2.340 -9.339 1.00 0.00 C ATOM 284 C ALA A 21 -3.392 3.454 -8.455 1.00 0.00 C ATOM 285 O ALA A 21 -2.847 3.710 -7.394 1.00 0.00 O ATOM 286 CB ALA A 21 -3.037 2.697 -10.800 1.00 0.00 C ATOM 0 H ALA A 21 -4.354 1.075 -8.625 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.778 2.254 -9.112 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.591 3.671 -10.999 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.559 1.944 -11.426 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.103 2.733 -11.026 1.00 0.00 H new ATOM 292 N ALA A 22 -4.437 4.136 -8.941 1.00 0.00 N ATOM 293 CA ALA A 22 -5.062 5.289 -8.257 1.00 0.00 C ATOM 294 C ALA A 22 -4.990 5.242 -6.725 1.00 0.00 C ATOM 295 O ALA A 22 -4.491 6.181 -6.108 1.00 0.00 O ATOM 296 CB ALA A 22 -6.505 5.441 -8.711 1.00 0.00 C ATOM 0 H ALA A 22 -4.881 3.905 -9.830 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.474 6.159 -8.548 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.959 6.292 -8.203 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.532 5.605 -9.788 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.060 4.535 -8.468 1.00 0.00 H new ATOM 302 N HIS A 23 -5.481 4.166 -6.113 1.00 0.00 N ATOM 303 CA HIS A 23 -5.451 4.045 -4.654 1.00 0.00 C ATOM 304 C HIS A 23 -4.020 4.111 -4.123 1.00 0.00 C ATOM 305 O HIS A 23 -3.723 4.855 -3.190 1.00 0.00 O ATOM 306 CB HIS A 23 -6.110 2.738 -4.197 1.00 0.00 C ATOM 307 CG HIS A 23 -7.602 2.816 -4.052 1.00 0.00 C ATOM 308 ND1 HIS A 23 -8.237 3.804 -3.336 1.00 0.00 N ATOM 309 CD2 HIS A 23 -8.583 2.001 -4.511 1.00 0.00 C ATOM 310 CE1 HIS A 23 -9.539 3.597 -3.359 1.00 0.00 C ATOM 311 NE2 HIS A 23 -9.779 2.510 -4.066 1.00 0.00 N ATOM 0 H HIS A 23 -5.901 3.372 -6.597 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.014 4.886 -4.248 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.867 1.953 -4.913 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.679 2.442 -3.241 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.449 1.116 -5.115 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.284 4.214 -2.879 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.700 2.113 -4.252 1.00 0.00 H new ATOM 320 N CYS A 24 -3.142 3.336 -4.733 1.00 0.00 N ATOM 321 CA CYS A 24 -1.738 3.291 -4.345 1.00 0.00 C ATOM 322 C CYS A 24 -1.031 4.610 -4.636 1.00 0.00 C ATOM 323 O CYS A 24 -0.171 5.044 -3.869 1.00 0.00 O ATOM 324 CB CYS A 24 -1.028 2.181 -5.106 1.00 0.00 C ATOM 325 SG CYS A 24 -1.785 0.540 -4.935 1.00 0.00 S ATOM 0 H CYS A 24 -3.378 2.720 -5.511 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.701 3.104 -3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.999 2.445 -6.163 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.005 2.127 -4.763 1.00 0.00 H new ATOM 330 N LEU A 25 -1.380 5.220 -5.764 1.00 0.00 N ATOM 331 CA LEU A 25 -0.774 6.473 -6.202 1.00 0.00 C ATOM 332 C LEU A 25 -0.903 7.563 -5.148 1.00 0.00 C ATOM 333 O LEU A 25 -0.025 8.418 -5.035 1.00 0.00 O ATOM 334 CB LEU A 25 -1.391 6.936 -7.523 1.00 0.00 C ATOM 335 CG LEU A 25 -1.247 5.951 -8.686 1.00 0.00 C ATOM 336 CD1 LEU A 25 -1.826 6.538 -9.960 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.210 5.557 -8.889 1.00 0.00 C ATOM 0 H LEU A 25 -2.091 4.860 -6.401 1.00 0.00 H new ATOM 0 HA LEU A 25 0.289 6.285 -6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.451 7.132 -7.362 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.932 7.882 -7.809 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.809 5.050 -8.437 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.714 5.822 -10.774 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.884 6.756 -9.812 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.297 7.458 -10.210 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.285 4.857 -9.721 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.800 6.447 -9.109 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.589 5.085 -7.982 1.00 0.00 H new ATOM 349 N VAL A 26 -1.986 7.525 -4.375 1.00 0.00 N ATOM 350 CA VAL A 26 -2.208 8.508 -3.319 1.00 0.00 C ATOM 351 C VAL A 26 -1.011 8.537 -2.373 1.00 0.00 C ATOM 352 O VAL A 26 -0.440 9.595 -2.103 1.00 0.00 O ATOM 353 CB VAL A 26 -3.493 8.200 -2.520 1.00 0.00 C ATOM 354 CG1 VAL A 26 -3.688 9.202 -1.391 1.00 0.00 C ATOM 355 CG2 VAL A 26 -4.704 8.193 -3.440 1.00 0.00 C ATOM 0 H VAL A 26 -2.723 6.825 -4.460 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.327 9.483 -3.792 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.386 7.209 -2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.600 8.962 -0.845 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.836 9.156 -0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.768 10.207 -1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.600 7.974 -2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.807 9.170 -3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.573 7.430 -4.208 1.00 0.00 H new ATOM 365 N LYS A 27 -0.611 7.360 -1.906 1.00 0.00 N ATOM 366 CA LYS A 27 0.543 7.240 -1.027 1.00 0.00 C ATOM 367 C LYS A 27 1.827 7.331 -1.842 1.00 0.00 C ATOM 368 O LYS A 27 2.805 7.951 -1.425 1.00 0.00 O ATOM 369 CB LYS A 27 0.506 5.923 -0.259 1.00 0.00 C ATOM 370 CG LYS A 27 -0.606 5.849 0.769 1.00 0.00 C ATOM 371 CD LYS A 27 -0.452 4.624 1.649 1.00 0.00 C ATOM 372 CE LYS A 27 -1.516 4.573 2.734 1.00 0.00 C ATOM 373 NZ LYS A 27 -2.888 4.542 2.164 1.00 0.00 N ATOM 0 H LYS A 27 -1.070 6.475 -2.122 1.00 0.00 H new ATOM 0 HA LYS A 27 0.514 8.058 -0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.390 5.103 -0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.463 5.778 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.596 6.748 1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.572 5.819 0.264 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.515 3.725 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.536 4.628 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.360 3.690 3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.413 5.441 3.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.573 4.338 2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.108 5.465 1.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.945 3.802 1.436 1.00 0.00 H new ATOM 387 N GLY A 28 1.808 6.710 -3.012 1.00 0.00 N ATOM 388 CA GLY A 28 2.961 6.724 -3.888 1.00 0.00 C ATOM 389 C GLY A 28 3.472 5.329 -4.185 1.00 0.00 C ATOM 390 O GLY A 28 4.678 5.105 -4.240 1.00 0.00 O ATOM 0 H GLY A 28 1.007 6.192 -3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.699 7.220 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.757 7.310 -3.429 1.00 0.00 H new ATOM 394 N TYR A 29 2.556 4.394 -4.374 1.00 0.00 N ATOM 395 CA TYR A 29 2.906 3.007 -4.668 1.00 0.00 C ATOM 396 C TYR A 29 2.441 2.656 -6.080 1.00 0.00 C ATOM 397 O TYR A 29 1.524 3.296 -6.596 1.00 0.00 O ATOM 398 CB TYR A 29 2.264 2.057 -3.642 1.00 0.00 C ATOM 399 CG TYR A 29 2.755 2.231 -2.213 1.00 0.00 C ATOM 400 CD1 TYR A 29 2.744 3.473 -1.590 1.00 0.00 C ATOM 401 CD2 TYR A 29 3.229 1.145 -1.489 1.00 0.00 C ATOM 402 CE1 TYR A 29 3.191 3.628 -0.294 1.00 0.00 C ATOM 403 CE2 TYR A 29 3.677 1.293 -0.188 1.00 0.00 C ATOM 404 CZ TYR A 29 3.656 2.537 0.403 1.00 0.00 C ATOM 405 OH TYR A 29 4.102 2.693 1.697 1.00 0.00 O ATOM 0 H TYR A 29 1.552 4.570 -4.329 1.00 0.00 H new ATOM 0 HA TYR A 29 3.988 2.892 -4.605 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.184 2.203 -3.660 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.452 1.029 -3.953 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.379 4.334 -2.131 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.248 0.168 -1.949 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.176 4.602 0.172 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.041 0.437 0.361 1.00 0.00 H new ATOM 0 HH TYR A 29 4.396 1.827 2.048 1.00 0.00 H new ATOM 415 N ARG A 30 3.067 1.665 -6.713 1.00 0.00 N ATOM 416 CA ARG A 30 2.678 1.292 -8.079 1.00 0.00 C ATOM 417 C ARG A 30 2.797 -0.214 -8.349 1.00 0.00 C ATOM 418 O ARG A 30 3.186 -0.629 -9.440 1.00 0.00 O ATOM 419 CB ARG A 30 3.496 2.095 -9.110 1.00 0.00 C ATOM 420 CG ARG A 30 4.997 2.198 -8.822 1.00 0.00 C ATOM 421 CD ARG A 30 5.748 0.908 -9.131 1.00 0.00 C ATOM 422 NE ARG A 30 5.497 0.426 -10.492 1.00 0.00 N ATOM 423 CZ ARG A 30 5.929 1.021 -11.606 1.00 0.00 C ATOM 424 NH1 ARG A 30 6.707 2.096 -11.541 1.00 0.00 N ATOM 425 NH2 ARG A 30 5.589 0.523 -12.788 1.00 0.00 N ATOM 0 H ARG A 30 3.829 1.115 -6.316 1.00 0.00 H new ATOM 0 HA ARG A 30 1.622 1.542 -8.182 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.362 1.638 -10.090 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.085 3.103 -9.169 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.421 3.010 -9.413 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.144 2.456 -7.773 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.817 1.073 -8.999 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.453 0.139 -8.416 1.00 0.00 H new ATOM 0 HE ARG A 30 4.951 -0.429 -10.596 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.980 2.474 -10.634 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.032 2.543 -12.398 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.001 -0.309 -12.841 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.915 0.972 -13.644 1.00 0.00 H new ATOM 439 N GLY A 31 2.437 -1.031 -7.372 1.00 0.00 N ATOM 440 CA GLY A 31 2.503 -2.469 -7.565 1.00 0.00 C ATOM 441 C GLY A 31 2.405 -3.236 -6.264 1.00 0.00 C ATOM 442 O GLY A 31 2.989 -2.829 -5.254 1.00 0.00 O ATOM 0 H GLY A 31 2.103 -0.731 -6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.696 -2.780 -8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.439 -2.723 -8.062 1.00 0.00 H new ATOM 446 N GLY A 32 1.668 -4.340 -6.276 1.00 0.00 N ATOM 447 CA GLY A 32 1.512 -5.138 -5.078 1.00 0.00 C ATOM 448 C GLY A 32 0.621 -6.345 -5.287 1.00 0.00 C ATOM 449 O GLY A 32 -0.078 -6.444 -6.295 1.00 0.00 O ATOM 0 H GLY A 32 1.176 -4.696 -7.095 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.493 -5.471 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.094 -4.517 -4.285 1.00 0.00 H new ATOM 453 N TYR A 33 0.649 -7.260 -4.325 1.00 0.00 N ATOM 454 CA TYR A 33 -0.163 -8.472 -4.380 1.00 0.00 C ATOM 455 C TYR A 33 -1.651 -8.125 -4.343 1.00 0.00 C ATOM 456 O TYR A 33 -2.110 -7.371 -3.484 1.00 0.00 O ATOM 457 CB TYR A 33 0.223 -9.415 -3.230 1.00 0.00 C ATOM 458 CG TYR A 33 0.598 -8.700 -1.946 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.370 -8.117 -1.140 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.926 -8.605 -1.547 1.00 0.00 C ATOM 461 CE1 TYR A 33 -0.026 -7.460 0.025 1.00 0.00 C ATOM 462 CE2 TYR A 33 2.276 -7.948 -0.383 1.00 0.00 C ATOM 463 CZ TYR A 33 1.296 -7.377 0.399 1.00 0.00 C ATOM 464 OH TYR A 33 1.640 -6.713 1.555 1.00 0.00 O ATOM 0 H TYR A 33 1.230 -7.185 -3.490 1.00 0.00 H new ATOM 0 HA TYR A 33 0.030 -8.987 -5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.611 -10.087 -3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.062 -10.034 -3.547 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.409 -8.178 -1.429 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.697 -9.052 -2.157 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.792 -7.013 0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.313 -7.882 -0.088 1.00 0.00 H new ATOM 0 HH TYR A 33 2.612 -6.747 1.675 1.00 0.00 H new ATOM 474 N CYS A 34 -2.394 -8.650 -5.300 1.00 0.00 N ATOM 475 CA CYS A 34 -3.819 -8.375 -5.406 1.00 0.00 C ATOM 476 C CYS A 34 -4.663 -9.269 -4.505 1.00 0.00 C ATOM 477 O CYS A 34 -4.304 -10.414 -4.220 1.00 0.00 O ATOM 478 CB CYS A 34 -4.268 -8.531 -6.858 1.00 0.00 C ATOM 479 SG CYS A 34 -3.707 -10.077 -7.645 1.00 0.00 S ATOM 0 H CYS A 34 -2.033 -9.274 -6.021 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.973 -7.349 -5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.356 -8.489 -6.898 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.895 -7.685 -7.436 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.137 -10.121 -8.871 1.00 0.00 H new ATOM 484 N LYS A 35 -5.804 -8.735 -4.091 1.00 0.00 N ATOM 485 CA LYS A 35 -6.754 -9.456 -3.261 1.00 0.00 C ATOM 486 C LYS A 35 -8.146 -9.193 -3.803 1.00 0.00 C ATOM 487 O LYS A 35 -8.568 -8.038 -3.874 1.00 0.00 O ATOM 488 CB LYS A 35 -6.669 -9.022 -1.794 1.00 0.00 C ATOM 489 CG LYS A 35 -5.475 -9.599 -1.051 1.00 0.00 C ATOM 490 CD LYS A 35 -5.501 -9.225 0.422 1.00 0.00 C ATOM 491 CE LYS A 35 -4.382 -9.911 1.193 1.00 0.00 C ATOM 492 NZ LYS A 35 -3.036 -9.514 0.700 1.00 0.00 N ATOM 0 H LYS A 35 -6.096 -7.786 -4.323 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.521 -10.520 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.622 -7.934 -1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.583 -9.323 -1.282 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.472 -10.684 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.553 -9.235 -1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.406 -8.144 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.463 -9.503 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.467 -9.664 2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.494 -10.992 1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.306 -9.910 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.899 -9.877 -0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.961 -8.477 0.693 1.00 0.00 H new ATOM 506 N ASN A 36 -8.825 -10.258 -4.219 1.00 0.00 N ATOM 507 CA ASN A 36 -10.167 -10.178 -4.810 1.00 0.00 C ATOM 508 C ASN A 36 -10.096 -9.574 -6.214 1.00 0.00 C ATOM 509 O ASN A 36 -10.407 -10.247 -7.197 1.00 0.00 O ATOM 510 CB ASN A 36 -11.126 -9.369 -3.920 1.00 0.00 C ATOM 511 CG ASN A 36 -12.548 -9.331 -4.459 1.00 0.00 C ATOM 512 OD1 ASN A 36 -12.821 -8.739 -5.504 1.00 0.00 O ATOM 513 ND2 ASN A 36 -13.466 -9.956 -3.742 1.00 0.00 N ATOM 0 H ASN A 36 -8.462 -11.209 -4.157 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.561 -11.192 -4.884 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -11.134 -9.800 -2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -10.752 -8.350 -3.825 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -14.439 -9.959 -4.049 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -13.202 -10.436 -2.882 1.00 0.00 H new ATOM 520 N LYS A 37 -9.658 -8.320 -6.301 1.00 0.00 N ATOM 521 CA LYS A 37 -9.519 -7.621 -7.578 1.00 0.00 C ATOM 522 C LYS A 37 -8.496 -6.496 -7.477 1.00 0.00 C ATOM 523 O LYS A 37 -7.695 -6.292 -8.387 1.00 0.00 O ATOM 524 CB LYS A 37 -10.859 -7.041 -8.053 1.00 0.00 C ATOM 525 CG LYS A 37 -11.762 -8.055 -8.720 1.00 0.00 C ATOM 526 CD LYS A 37 -12.976 -7.400 -9.346 1.00 0.00 C ATOM 527 CE LYS A 37 -13.893 -8.438 -9.962 1.00 0.00 C ATOM 528 NZ LYS A 37 -13.186 -9.280 -10.966 1.00 0.00 N ATOM 0 H LYS A 37 -9.390 -7.761 -5.491 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.177 -8.357 -8.305 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.381 -6.610 -7.199 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.665 -6.227 -8.751 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.203 -8.592 -9.486 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.085 -8.793 -7.986 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.519 -6.832 -8.590 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.658 -6.690 -10.110 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.299 -9.075 -9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.738 -7.939 -10.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.883 -9.808 -11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.623 -8.672 -11.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.558 -9.949 -10.477 1.00 0.00 H new ATOM 542 N ILE A 38 -8.531 -5.762 -6.374 1.00 0.00 N ATOM 543 CA ILE A 38 -7.609 -4.654 -6.172 1.00 0.00 C ATOM 544 C ILE A 38 -6.275 -5.152 -5.638 1.00 0.00 C ATOM 545 O ILE A 38 -6.231 -5.980 -4.724 1.00 0.00 O ATOM 546 CB ILE A 38 -8.193 -3.608 -5.194 1.00 0.00 C ATOM 547 CG1 ILE A 38 -9.553 -3.109 -5.695 1.00 0.00 C ATOM 548 CG2 ILE A 38 -7.233 -2.439 -5.009 1.00 0.00 C ATOM 549 CD1 ILE A 38 -9.499 -2.447 -7.057 1.00 0.00 C ATOM 0 H ILE A 38 -9.186 -5.913 -5.607 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.455 -4.181 -7.142 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.332 -4.089 -4.226 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.245 -3.950 -5.738 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.958 -2.400 -4.973 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.667 -1.718 -4.317 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.288 -2.804 -4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.056 -1.958 -5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.499 -2.121 -7.343 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.834 -1.584 -7.016 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.125 -3.159 -7.793 1.00 0.00 H new ATOM 561 N CYS A 39 -5.190 -4.647 -6.198 1.00 0.00 N ATOM 562 CA CYS A 39 -3.874 -5.042 -5.750 1.00 0.00 C ATOM 563 C CYS A 39 -3.471 -4.182 -4.562 1.00 0.00 C ATOM 564 O CYS A 39 -3.636 -2.961 -4.580 1.00 0.00 O ATOM 565 CB CYS A 39 -2.836 -4.919 -6.878 1.00 0.00 C ATOM 566 SG CYS A 39 -1.990 -3.306 -6.969 1.00 0.00 S ATOM 0 H CYS A 39 -5.197 -3.967 -6.958 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.907 -6.090 -5.451 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.086 -5.700 -6.749 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.332 -5.107 -7.830 1.00 0.00 H new ATOM 571 N HIS A 40 -2.937 -4.811 -3.538 1.00 0.00 N ATOM 572 CA HIS A 40 -2.493 -4.088 -2.369 1.00 0.00 C ATOM 573 C HIS A 40 -1.007 -3.845 -2.509 1.00 0.00 C ATOM 574 O HIS A 40 -0.181 -4.690 -2.152 1.00 0.00 O ATOM 575 CB HIS A 40 -2.832 -4.841 -1.088 1.00 0.00 C ATOM 576 CG HIS A 40 -4.293 -4.803 -0.760 1.00 0.00 C ATOM 577 ND1 HIS A 40 -4.971 -3.639 -0.462 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.214 -5.793 -0.701 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.238 -3.918 -0.230 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.412 -5.217 -0.370 1.00 0.00 N ATOM 0 H HIS A 40 -2.800 -5.821 -3.492 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.012 -3.132 -2.299 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.514 -5.879 -1.187 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.267 -4.412 -0.260 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.037 -6.843 -0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.004 -3.203 0.031 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.295 -5.713 -0.251 1.00 0.00 H new ATOM 589 N CYS A 41 -0.694 -2.708 -3.102 1.00 0.00 N ATOM 590 CA CYS A 41 0.670 -2.311 -3.389 1.00 0.00 C ATOM 591 C CYS A 41 1.600 -2.455 -2.193 1.00 0.00 C ATOM 592 O CYS A 41 1.256 -2.115 -1.061 1.00 0.00 O ATOM 593 CB CYS A 41 0.679 -0.885 -3.913 1.00 0.00 C ATOM 594 SG CYS A 41 -0.262 -0.687 -5.458 1.00 0.00 S ATOM 0 H CYS A 41 -1.390 -2.026 -3.402 1.00 0.00 H new ATOM 0 HA CYS A 41 1.056 -2.990 -4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.263 -0.223 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.710 -0.572 -4.080 1.00 0.00 H new ATOM 599 N ARG A 42 2.786 -2.974 -2.471 1.00 0.00 N ATOM 600 CA ARG A 42 3.798 -3.195 -1.454 1.00 0.00 C ATOM 601 C ARG A 42 5.144 -2.668 -1.930 1.00 0.00 C ATOM 602 O ARG A 42 6.198 -3.197 -1.581 1.00 0.00 O ATOM 603 CB ARG A 42 3.873 -4.691 -1.110 1.00 0.00 C ATOM 604 CG ARG A 42 3.907 -5.601 -2.331 1.00 0.00 C ATOM 605 CD ARG A 42 5.326 -5.938 -2.768 1.00 0.00 C ATOM 606 NE ARG A 42 5.345 -6.543 -4.099 1.00 0.00 N ATOM 607 CZ ARG A 42 5.260 -5.846 -5.231 1.00 0.00 C ATOM 608 NH1 ARG A 42 5.357 -4.525 -5.201 1.00 0.00 N ATOM 609 NH2 ARG A 42 5.128 -6.468 -6.394 1.00 0.00 N ATOM 0 H ARG A 42 3.073 -3.253 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 42 3.527 -2.651 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.764 -4.872 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.014 -4.956 -0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.370 -6.523 -2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.382 -5.118 -3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.933 -5.032 -2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.777 -6.622 -2.049 1.00 0.00 H new ATOM 0 HE ARG A 42 5.428 -7.557 -4.164 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.496 -4.044 -4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.292 -3.989 -6.066 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.091 -7.487 -6.426 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.063 -5.928 -7.257 1.00 0.00 H new ATOM 623 N ASP A 43 5.091 -1.604 -2.715 1.00 0.00 N ATOM 624 CA ASP A 43 6.290 -0.964 -3.234 1.00 0.00 C ATOM 625 C ASP A 43 5.987 0.470 -3.636 1.00 0.00 C ATOM 626 O ASP A 43 5.160 0.723 -4.516 1.00 0.00 O ATOM 627 CB ASP A 43 6.860 -1.718 -4.436 1.00 0.00 C ATOM 628 CG ASP A 43 8.268 -1.265 -4.776 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.890 -0.567 -3.947 1.00 0.00 O ATOM 630 OD2 ASP A 43 8.780 -1.636 -5.852 1.00 0.00 O ATOM 0 H ASP A 43 4.221 -1.161 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 43 7.036 -0.976 -2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.864 -2.787 -4.224 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.212 -1.567 -5.299 1.00 0.00 H new ATOM 635 N LYS A 44 6.659 1.397 -2.980 1.00 0.00 N ATOM 636 CA LYS A 44 6.486 2.815 -3.248 1.00 0.00 C ATOM 637 C LYS A 44 7.545 3.314 -4.222 1.00 0.00 C ATOM 638 O LYS A 44 8.678 2.829 -4.227 1.00 0.00 O ATOM 639 CB LYS A 44 6.539 3.612 -1.948 1.00 0.00 C ATOM 640 CG LYS A 44 7.683 3.216 -1.040 1.00 0.00 C ATOM 641 CD LYS A 44 8.253 4.423 -0.338 1.00 0.00 C ATOM 642 CE LYS A 44 9.383 4.039 0.609 1.00 0.00 C ATOM 643 NZ LYS A 44 10.460 3.279 -0.078 1.00 0.00 N ATOM 0 H LYS A 44 7.339 1.191 -2.248 1.00 0.00 H new ATOM 0 HA LYS A 44 5.507 2.960 -3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.625 4.672 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.599 3.480 -1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.334 2.492 -0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.463 2.727 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.623 5.134 -1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.464 4.926 0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.804 4.941 1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.982 3.439 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.291 3.216 0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.121 2.321 -0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.722 3.767 -0.958 1.00 0.00 H new ATOM 657 N PHE A 45 7.175 4.283 -5.044 1.00 0.00 N ATOM 658 CA PHE A 45 8.093 4.847 -6.018 1.00 0.00 C ATOM 659 C PHE A 45 8.741 6.119 -5.487 1.00 0.00 C ATOM 660 O PHE A 45 8.276 6.634 -4.451 1.00 0.00 O ATOM 661 CB PHE A 45 7.387 5.103 -7.360 1.00 0.00 C ATOM 662 CG PHE A 45 6.130 5.932 -7.282 1.00 0.00 C ATOM 663 CD1 PHE A 45 6.153 7.225 -6.789 1.00 0.00 C ATOM 664 CD2 PHE A 45 4.925 5.411 -7.722 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.999 7.983 -6.735 1.00 0.00 C ATOM 666 CE2 PHE A 45 3.767 6.160 -7.668 1.00 0.00 C ATOM 667 CZ PHE A 45 3.803 7.450 -7.175 1.00 0.00 C ATOM 668 OXT PHE A 45 9.710 6.597 -6.107 1.00 0.00 O ATOM 0 H PHE A 45 6.242 4.696 -5.055 1.00 0.00 H new ATOM 0 HA PHE A 45 8.884 4.118 -6.192 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.088 5.599 -8.031 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.140 4.142 -7.811 1.00 0.00 H new ATOM 0 HD1 PHE A 45 7.085 7.647 -6.442 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.891 4.405 -8.113 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.032 8.991 -6.349 1.00 0.00 H new ATOM 0 HE2 PHE A 45 2.834 5.738 -8.011 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.899 8.040 -7.134 1.00 0.00 H new