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=-0.00557 X(o=-0.0056,f=-0.29) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=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 USER MOD Single : A 35 LYS NZ :NH3+ -164:sc= -0.062 (180deg=-0.361) USER MOD Single : A 36 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.4!) USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.045 (180deg=-0.3) USER MOD Single : A 40 HIS :FLIP no HD1:sc=-0.00229 F(o=-0.53,f=-0.0023) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -7.236 0.147 -8.999 1.00 0.00 N ATOM 273 CA CYS A 20 -5.873 -0.340 -8.831 1.00 0.00 C ATOM 274 C CYS A 20 -4.865 0.690 -9.334 1.00 0.00 C ATOM 275 O CYS A 20 -4.091 0.405 -10.250 1.00 0.00 O ATOM 276 CB CYS A 20 -5.674 -1.652 -9.606 1.00 0.00 C ATOM 277 SG CYS A 20 -6.822 -2.995 -9.150 1.00 0.00 S ATOM 0 HA CYS A 20 -5.710 -0.514 -7.767 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.782 -1.448 -10.671 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.652 -1.998 -9.449 1.00 0.00 H new ATOM 282 N ALA A 21 -4.865 1.888 -8.748 1.00 0.00 N ATOM 283 CA ALA A 21 -3.929 2.917 -9.185 1.00 0.00 C ATOM 284 C ALA A 21 -3.794 4.078 -8.207 1.00 0.00 C ATOM 285 O ALA A 21 -2.868 4.093 -7.406 1.00 0.00 O ATOM 286 CB ALA A 21 -4.327 3.443 -10.553 1.00 0.00 C ATOM 0 H ALA A 21 -5.487 2.163 -7.988 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.953 2.435 -9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.620 4.211 -10.867 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.319 2.625 -11.274 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.328 3.871 -10.501 1.00 0.00 H new ATOM 292 N ALA A 22 -4.683 5.069 -8.313 1.00 0.00 N ATOM 293 CA ALA A 22 -4.616 6.271 -7.470 1.00 0.00 C ATOM 294 C ALA A 22 -4.415 5.958 -5.988 1.00 0.00 C ATOM 295 O ALA A 22 -3.596 6.597 -5.338 1.00 0.00 O ATOM 296 CB ALA A 22 -5.843 7.145 -7.674 1.00 0.00 C ATOM 0 H ALA A 22 -5.459 5.065 -8.974 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.731 6.820 -7.792 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.770 8.028 -7.039 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.901 7.452 -8.718 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.739 6.582 -7.411 1.00 0.00 H new ATOM 302 N HIS A 23 -5.142 4.979 -5.455 1.00 0.00 N ATOM 303 CA HIS A 23 -5.004 4.611 -4.045 1.00 0.00 C ATOM 304 C HIS A 23 -3.545 4.291 -3.732 1.00 0.00 C ATOM 305 O HIS A 23 -3.010 4.689 -2.697 1.00 0.00 O ATOM 306 CB HIS A 23 -5.885 3.404 -3.711 1.00 0.00 C ATOM 307 CG HIS A 23 -6.205 3.268 -2.252 1.00 0.00 C ATOM 308 ND1 HIS A 23 -5.253 3.076 -1.273 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.392 3.315 -1.609 1.00 0.00 C ATOM 310 CE1 HIS A 23 -5.846 3.013 -0.096 1.00 0.00 C ATOM 311 NE2 HIS A 23 -7.145 3.158 -0.270 1.00 0.00 N ATOM 0 H HIS A 23 -5.828 4.429 -5.972 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.328 5.454 -3.435 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.817 3.481 -4.271 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.384 2.497 -4.049 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.360 3.452 -2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.350 2.867 0.852 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.849 3.154 0.469 1.00 0.00 H new ATOM 320 N CYS A 24 -2.908 3.587 -4.652 1.00 0.00 N ATOM 321 CA CYS A 24 -1.510 3.221 -4.510 1.00 0.00 C ATOM 322 C CYS A 24 -0.601 4.418 -4.810 1.00 0.00 C ATOM 323 O CYS A 24 0.288 4.748 -4.027 1.00 0.00 O ATOM 324 CB CYS A 24 -1.171 2.064 -5.461 1.00 0.00 C ATOM 325 SG CYS A 24 -2.081 0.514 -5.140 1.00 0.00 S ATOM 0 H CYS A 24 -3.342 3.255 -5.513 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.342 2.906 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.374 2.382 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.102 1.861 -5.396 1.00 0.00 H new ATOM 330 N LEU A 25 -0.827 5.041 -5.962 1.00 0.00 N ATOM 331 CA LEU A 25 -0.034 6.182 -6.424 1.00 0.00 C ATOM 332 C LEU A 25 -0.011 7.346 -5.431 1.00 0.00 C ATOM 333 O LEU A 25 1.050 7.910 -5.165 1.00 0.00 O ATOM 334 CB LEU A 25 -0.560 6.672 -7.779 1.00 0.00 C ATOM 335 CG LEU A 25 0.020 5.974 -9.019 1.00 0.00 C ATOM 336 CD1 LEU A 25 -0.191 4.467 -8.966 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.607 6.547 -10.279 1.00 0.00 C ATOM 0 H LEU A 25 -1.569 4.769 -6.607 1.00 0.00 H new ATOM 0 HA LEU A 25 0.992 5.827 -6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.643 6.550 -7.791 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.358 7.740 -7.860 1.00 0.00 H new ATOM 0 HG LEU A 25 1.094 6.157 -9.034 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.232 4.009 -9.860 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.301 4.062 -8.082 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.258 4.250 -8.918 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.190 6.046 -11.153 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.685 6.391 -10.252 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.396 7.615 -10.337 1.00 0.00 H new ATOM 349 N VAL A 26 -1.171 7.712 -4.897 1.00 0.00 N ATOM 350 CA VAL A 26 -1.262 8.823 -3.950 1.00 0.00 C ATOM 351 C VAL A 26 -0.439 8.551 -2.692 1.00 0.00 C ATOM 352 O VAL A 26 0.237 9.443 -2.179 1.00 0.00 O ATOM 353 CB VAL A 26 -2.732 9.118 -3.559 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.807 10.158 -2.450 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.523 9.587 -4.771 1.00 0.00 C ATOM 0 H VAL A 26 -2.061 7.258 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.854 9.700 -4.453 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.171 8.192 -3.188 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.850 10.345 -2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.280 9.790 -1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.344 11.085 -2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.553 9.789 -4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.074 10.497 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.510 8.811 -5.537 1.00 0.00 H new ATOM 365 N LYS A 27 -0.499 7.321 -2.200 1.00 0.00 N ATOM 366 CA LYS A 27 0.241 6.945 -1.000 1.00 0.00 C ATOM 367 C LYS A 27 1.717 6.669 -1.303 1.00 0.00 C ATOM 368 O LYS A 27 2.498 6.373 -0.397 1.00 0.00 O ATOM 369 CB LYS A 27 -0.410 5.732 -0.334 1.00 0.00 C ATOM 370 CG LYS A 27 -1.825 6.003 0.155 1.00 0.00 C ATOM 371 CD LYS A 27 -1.869 7.219 1.066 1.00 0.00 C ATOM 372 CE LYS A 27 -3.287 7.559 1.486 1.00 0.00 C ATOM 373 NZ LYS A 27 -3.344 8.829 2.256 1.00 0.00 N ATOM 0 H LYS A 27 -1.050 6.568 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 27 0.205 7.789 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.430 4.904 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.204 5.415 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.484 6.161 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.201 5.131 0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.263 7.031 1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.427 8.073 0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.918 7.641 0.601 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.691 6.748 2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.329 9.028 2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.762 8.742 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.982 9.607 1.669 1.00 0.00 H new ATOM 387 N GLY A 28 2.093 6.785 -2.569 1.00 0.00 N ATOM 388 CA GLY A 28 3.473 6.565 -2.963 1.00 0.00 C ATOM 389 C GLY A 28 3.836 5.097 -3.094 1.00 0.00 C ATOM 390 O GLY A 28 4.914 4.679 -2.675 1.00 0.00 O ATOM 0 H GLY A 28 1.465 7.029 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.655 7.063 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.131 7.030 -2.229 1.00 0.00 H new ATOM 394 N TYR A 29 2.948 4.317 -3.692 1.00 0.00 N ATOM 395 CA TYR A 29 3.189 2.893 -3.896 1.00 0.00 C ATOM 396 C TYR A 29 2.828 2.497 -5.320 1.00 0.00 C ATOM 397 O TYR A 29 1.725 2.774 -5.780 1.00 0.00 O ATOM 398 CB TYR A 29 2.348 2.042 -2.934 1.00 0.00 C ATOM 399 CG TYR A 29 2.612 2.285 -1.463 1.00 0.00 C ATOM 400 CD1 TYR A 29 3.636 1.624 -0.800 1.00 0.00 C ATOM 401 CD2 TYR A 29 1.818 3.158 -0.734 1.00 0.00 C ATOM 402 CE1 TYR A 29 3.865 1.828 0.546 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.042 3.370 0.611 1.00 0.00 C ATOM 404 CZ TYR A 29 3.066 2.704 1.245 1.00 0.00 C ATOM 405 OH TYR A 29 3.288 2.913 2.586 1.00 0.00 O ATOM 0 H TYR A 29 2.050 4.646 -4.046 1.00 0.00 H new ATOM 0 HA TYR A 29 4.247 2.713 -3.707 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.293 2.231 -3.134 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.530 0.989 -3.151 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.265 0.937 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.011 3.680 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.665 1.304 1.047 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.417 4.055 1.164 1.00 0.00 H new ATOM 0 HH TYR A 29 2.637 3.561 2.928 1.00 0.00 H new ATOM 415 N ARG A 30 3.728 1.818 -6.011 1.00 0.00 N ATOM 416 CA ARG A 30 3.438 1.366 -7.366 1.00 0.00 C ATOM 417 C ARG A 30 2.946 -0.079 -7.305 1.00 0.00 C ATOM 418 O ARG A 30 3.544 -1.000 -7.864 1.00 0.00 O ATOM 419 CB ARG A 30 4.638 1.536 -8.322 1.00 0.00 C ATOM 420 CG ARG A 30 5.886 0.731 -7.982 1.00 0.00 C ATOM 421 CD ARG A 30 6.687 1.350 -6.851 1.00 0.00 C ATOM 422 NE ARG A 30 7.951 0.647 -6.647 1.00 0.00 N ATOM 423 CZ ARG A 30 9.032 0.813 -7.407 1.00 0.00 C ATOM 424 NH1 ARG A 30 9.054 1.748 -8.350 1.00 0.00 N ATOM 425 NH2 ARG A 30 10.101 0.051 -7.214 1.00 0.00 N ATOM 0 H ARG A 30 4.654 1.569 -5.664 1.00 0.00 H new ATOM 0 HA ARG A 30 2.654 1.996 -7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.317 1.263 -9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.908 2.592 -8.349 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.596 -0.283 -7.705 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.516 0.652 -8.868 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.884 2.399 -7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.102 1.324 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 30 8.010 -0.014 -5.872 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.240 2.345 -8.496 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.885 1.870 -8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.094 -0.661 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.929 0.178 -7.796 1.00 0.00 H new ATOM 439 N GLY A 31 1.854 -0.254 -6.572 1.00 0.00 N ATOM 440 CA GLY A 31 1.275 -1.563 -6.378 1.00 0.00 C ATOM 441 C GLY A 31 1.893 -2.250 -5.182 1.00 0.00 C ATOM 442 O GLY A 31 2.318 -1.583 -4.235 1.00 0.00 O ATOM 0 H GLY A 31 1.355 0.502 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.198 -1.472 -6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.428 -2.169 -7.271 1.00 0.00 H new ATOM 446 N GLY A 32 1.954 -3.568 -5.215 1.00 0.00 N ATOM 447 CA GLY A 32 2.541 -4.309 -4.118 1.00 0.00 C ATOM 448 C GLY A 32 2.423 -5.799 -4.315 1.00 0.00 C ATOM 449 O GLY A 32 3.423 -6.490 -4.514 1.00 0.00 O ATOM 0 H GLY A 32 1.607 -4.142 -5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.592 -4.039 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.051 -4.027 -3.186 1.00 0.00 H new ATOM 453 N TYR A 33 1.196 -6.293 -4.281 1.00 0.00 N ATOM 454 CA TYR A 33 0.931 -7.709 -4.472 1.00 0.00 C ATOM 455 C TYR A 33 -0.527 -7.913 -4.845 1.00 0.00 C ATOM 456 O TYR A 33 -1.403 -7.168 -4.397 1.00 0.00 O ATOM 457 CB TYR A 33 1.301 -8.520 -3.218 1.00 0.00 C ATOM 458 CG TYR A 33 0.493 -8.189 -1.979 1.00 0.00 C ATOM 459 CD1 TYR A 33 -0.786 -8.703 -1.798 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.022 -7.386 -0.978 1.00 0.00 C ATOM 461 CE1 TYR A 33 -1.515 -8.419 -0.662 1.00 0.00 C ATOM 462 CE2 TYR A 33 0.298 -7.102 0.162 1.00 0.00 C ATOM 463 CZ TYR A 33 -0.967 -7.619 0.315 1.00 0.00 C ATOM 464 OH TYR A 33 -1.686 -7.343 1.454 1.00 0.00 O ATOM 0 H TYR A 33 0.362 -5.728 -4.121 1.00 0.00 H new ATOM 0 HA TYR A 33 1.556 -8.073 -5.287 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.179 -9.580 -3.440 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.357 -8.360 -2.999 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.216 -9.336 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.015 -6.977 -1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.510 -8.822 -0.540 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.724 -6.475 0.932 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.157 -6.766 2.043 1.00 0.00 H new ATOM 474 N CYS A 34 -0.785 -8.895 -5.684 1.00 0.00 N ATOM 475 CA CYS A 34 -2.137 -9.172 -6.129 1.00 0.00 C ATOM 476 C CYS A 34 -2.866 -10.070 -5.143 1.00 0.00 C ATOM 477 O CYS A 34 -2.313 -11.063 -4.661 1.00 0.00 O ATOM 478 CB CYS A 34 -2.124 -9.828 -7.507 1.00 0.00 C ATOM 479 SG CYS A 34 -3.774 -9.985 -8.257 1.00 0.00 S ATOM 0 H CYS A 34 -0.075 -9.516 -6.073 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.666 -8.221 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.486 -9.245 -8.171 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.676 -10.818 -7.424 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.669 -10.549 -9.423 1.00 0.00 H new ATOM 484 N LYS A 35 -4.113 -9.734 -4.863 1.00 0.00 N ATOM 485 CA LYS A 35 -4.928 -10.519 -3.963 1.00 0.00 C ATOM 486 C LYS A 35 -6.208 -10.921 -4.678 1.00 0.00 C ATOM 487 O LYS A 35 -6.718 -10.164 -5.503 1.00 0.00 O ATOM 488 CB LYS A 35 -5.236 -9.735 -2.684 1.00 0.00 C ATOM 489 CG LYS A 35 -6.098 -10.499 -1.691 1.00 0.00 C ATOM 490 CD LYS A 35 -6.053 -9.878 -0.304 1.00 0.00 C ATOM 491 CE LYS A 35 -4.671 -9.998 0.320 1.00 0.00 C ATOM 492 NZ LYS A 35 -4.231 -11.415 0.439 1.00 0.00 N ATOM 0 H LYS A 35 -4.583 -8.916 -5.251 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.384 -11.417 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.298 -9.461 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.741 -8.806 -2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.128 -10.520 -2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.759 -11.533 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.334 -8.827 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.786 -10.367 0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.952 -9.445 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.679 -9.537 1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.430 -11.475 1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.018 -11.994 0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.938 -11.767 -0.495 1.00 0.00 H new ATOM 506 N ASN A 36 -6.705 -12.114 -4.374 1.00 0.00 N ATOM 507 CA ASN A 36 -7.922 -12.644 -4.991 1.00 0.00 C ATOM 508 C ASN A 36 -9.073 -11.645 -4.895 1.00 0.00 C ATOM 509 O ASN A 36 -9.903 -11.552 -5.799 1.00 0.00 O ATOM 510 CB ASN A 36 -8.325 -13.974 -4.337 1.00 0.00 C ATOM 511 CG ASN A 36 -8.655 -13.839 -2.859 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.836 -13.374 -2.067 1.00 0.00 O ATOM 513 ND2 ASN A 36 -9.854 -14.243 -2.475 1.00 0.00 N ATOM 0 H ASN A 36 -6.279 -12.743 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.708 -12.818 -6.046 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.190 -14.381 -4.860 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.513 -14.691 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -10.125 -14.174 -1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.507 -14.623 -3.160 1.00 0.00 H new ATOM 520 N LYS A 37 -9.120 -10.905 -3.796 1.00 0.00 N ATOM 521 CA LYS A 37 -10.168 -9.922 -3.583 1.00 0.00 C ATOM 522 C LYS A 37 -9.978 -8.704 -4.490 1.00 0.00 C ATOM 523 O LYS A 37 -10.913 -8.283 -5.177 1.00 0.00 O ATOM 524 CB LYS A 37 -10.189 -9.481 -2.119 1.00 0.00 C ATOM 525 CG LYS A 37 -11.356 -8.580 -1.773 1.00 0.00 C ATOM 526 CD LYS A 37 -11.292 -8.129 -0.325 1.00 0.00 C ATOM 527 CE LYS A 37 -12.477 -7.255 0.031 1.00 0.00 C ATOM 528 NZ LYS A 37 -13.765 -7.984 -0.115 1.00 0.00 N ATOM 0 H LYS A 37 -8.441 -10.969 -3.037 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.121 -10.389 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.223 -10.365 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.259 -8.960 -1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.353 -7.709 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.292 -9.109 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.270 -9.001 0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.367 -7.579 -0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.373 -6.902 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.484 -6.373 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.519 -7.457 0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.000 -8.076 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.678 -8.930 0.308 1.00 0.00 H new ATOM 542 N ILE A 38 -8.774 -8.133 -4.476 1.00 0.00 N ATOM 543 CA ILE A 38 -8.476 -6.957 -5.276 1.00 0.00 C ATOM 544 C ILE A 38 -6.998 -6.572 -5.144 1.00 0.00 C ATOM 545 O ILE A 38 -6.265 -7.168 -4.350 1.00 0.00 O ATOM 546 CB ILE A 38 -9.369 -5.785 -4.823 1.00 0.00 C ATOM 547 CG1 ILE A 38 -9.501 -4.731 -5.929 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.838 -5.162 -3.536 1.00 0.00 C ATOM 549 CD1 ILE A 38 -10.411 -3.577 -5.568 1.00 0.00 C ATOM 0 H ILE A 38 -7.991 -8.471 -3.916 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.678 -7.184 -6.323 1.00 0.00 H new ATOM 0 HB ILE A 38 -10.364 -6.182 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.511 -4.341 -6.166 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.879 -5.211 -6.832 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.485 -4.337 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -8.821 -5.914 -2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.828 -4.788 -3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.454 -2.873 -6.399 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -11.412 -3.954 -5.360 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.023 -3.071 -4.684 1.00 0.00 H new ATOM 561 N CYS A 39 -6.577 -5.573 -5.913 1.00 0.00 N ATOM 562 CA CYS A 39 -5.201 -5.087 -5.884 1.00 0.00 C ATOM 563 C CYS A 39 -4.868 -4.505 -4.512 1.00 0.00 C ATOM 564 O CYS A 39 -5.731 -3.923 -3.849 1.00 0.00 O ATOM 565 CB CYS A 39 -5.002 -4.019 -6.958 1.00 0.00 C ATOM 566 SG CYS A 39 -5.592 -4.513 -8.610 1.00 0.00 S ATOM 0 H CYS A 39 -7.178 -5.078 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.534 -5.926 -6.081 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.522 -3.111 -6.654 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.942 -3.773 -7.020 1.00 0.00 H new ATOM 571 N HIS A 40 -3.625 -4.661 -4.084 1.00 0.00 N ATOM 572 CA HIS A 40 -3.200 -4.150 -2.789 1.00 0.00 C ATOM 573 C HIS A 40 -1.813 -3.531 -2.863 1.00 0.00 C ATOM 574 O HIS A 40 -0.840 -4.185 -3.249 1.00 0.00 O ATOM 575 CB HIS A 40 -3.238 -5.266 -1.744 1.00 0.00 C ATOM 576 CG HIS A 40 -4.584 -5.428 -1.110 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.588 -6.302 -1.359 1.00 0.00 N flip ATOM 578 CD2 HIS A 40 -5.039 -4.604 -0.109 1.00 0.00 C flip ATOM 579 CE1 HIS A 40 -6.622 -5.990 -0.509 1.00 0.00 C flip ATOM 580 NE2 HIS A 40 -6.261 -4.959 0.232 1.00 0.00 N flip ATOM 0 H HIS A 40 -2.894 -5.136 -4.613 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.894 -3.364 -2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.948 -6.206 -2.214 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.500 -5.056 -0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.481 -3.791 0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.571 -6.503 -0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -6.833 -4.512 0.949 1.00 0.00 H new ATOM 589 N CYS A 41 -1.741 -2.259 -2.498 1.00 0.00 N ATOM 590 CA CYS A 41 -0.494 -1.512 -2.519 1.00 0.00 C ATOM 591 C CYS A 41 0.408 -1.917 -1.355 1.00 0.00 C ATOM 592 O CYS A 41 -0.041 -1.993 -0.208 1.00 0.00 O ATOM 593 CB CYS A 41 -0.777 -0.009 -2.432 1.00 0.00 C ATOM 594 SG CYS A 41 -2.381 0.506 -3.134 1.00 0.00 S ATOM 0 H CYS A 41 -2.545 -1.717 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 41 0.014 -1.739 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.739 0.294 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.019 0.527 -2.948 1.00 0.00 H new ATOM 599 N ARG A 42 1.678 -2.154 -1.655 1.00 0.00 N ATOM 600 CA ARG A 42 2.661 -2.524 -0.645 1.00 0.00 C ATOM 601 C ARG A 42 4.055 -2.547 -1.267 1.00 0.00 C ATOM 602 O ARG A 42 4.834 -3.485 -1.086 1.00 0.00 O ATOM 603 CB ARG A 42 2.334 -3.874 0.001 1.00 0.00 C ATOM 604 CG ARG A 42 3.159 -4.139 1.248 1.00 0.00 C ATOM 605 CD ARG A 42 2.770 -5.430 1.935 1.00 0.00 C ATOM 606 NE ARG A 42 3.725 -5.790 2.979 1.00 0.00 N ATOM 607 CZ ARG A 42 3.570 -6.819 3.806 1.00 0.00 C ATOM 608 NH1 ARG A 42 2.445 -7.519 3.800 1.00 0.00 N ATOM 609 NH2 ARG A 42 4.528 -7.133 4.667 1.00 0.00 N ATOM 0 H ARG A 42 2.055 -2.096 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 42 2.632 -1.775 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 42 1.275 -3.903 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.509 -4.671 -0.722 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.215 -4.177 0.980 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.037 -3.309 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.776 -5.327 2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.714 -6.232 1.199 1.00 0.00 H new ATOM 0 HE ARG A 42 4.563 -5.217 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.692 -7.269 3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.332 -8.308 4.437 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.387 -6.584 4.696 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.406 -7.923 5.300 1.00 0.00 H new ATOM 623 N ASP A 43 4.352 -1.494 -2.007 1.00 0.00 N ATOM 624 CA ASP A 43 5.635 -1.343 -2.668 1.00 0.00 C ATOM 625 C ASP A 43 5.861 0.128 -2.976 1.00 0.00 C ATOM 626 O ASP A 43 5.399 0.646 -3.994 1.00 0.00 O ATOM 627 CB ASP A 43 5.694 -2.182 -3.947 1.00 0.00 C ATOM 628 CG ASP A 43 7.042 -2.100 -4.630 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.073 -2.276 -3.953 1.00 0.00 O ATOM 630 OD2 ASP A 43 7.080 -1.887 -5.854 1.00 0.00 O ATOM 0 H ASP A 43 3.709 -0.718 -2.167 1.00 0.00 H new ATOM 0 HA ASP A 43 6.425 -1.701 -2.008 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.475 -3.222 -3.706 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.920 -1.844 -4.636 1.00 0.00 H new ATOM 635 N LYS A 44 6.534 0.798 -2.054 1.00 0.00 N ATOM 636 CA LYS A 44 6.808 2.227 -2.159 1.00 0.00 C ATOM 637 C LYS A 44 7.664 2.555 -3.379 1.00 0.00 C ATOM 638 O LYS A 44 8.400 1.705 -3.881 1.00 0.00 O ATOM 639 CB LYS A 44 7.486 2.716 -0.884 1.00 0.00 C ATOM 640 CG LYS A 44 7.524 4.227 -0.755 1.00 0.00 C ATOM 641 CD LYS A 44 8.139 4.639 0.562 1.00 0.00 C ATOM 642 CE LYS A 44 8.329 6.142 0.653 1.00 0.00 C ATOM 643 NZ LYS A 44 7.057 6.887 0.451 1.00 0.00 N ATOM 0 H LYS A 44 6.908 0.367 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 44 5.856 2.743 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.964 2.300 -0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.506 2.332 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.098 4.652 -1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.513 4.628 -0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.502 4.303 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.102 4.143 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.744 6.395 1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.056 6.460 -0.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.213 7.898 0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.734 6.763 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.333 6.522 1.103 1.00 0.00 H new ATOM 657 N PHE A 45 7.555 3.795 -3.842 1.00 0.00 N ATOM 658 CA PHE A 45 8.309 4.267 -5.000 1.00 0.00 C ATOM 659 C PHE A 45 9.810 4.153 -4.754 1.00 0.00 C ATOM 660 O PHE A 45 10.519 3.623 -5.631 1.00 0.00 O ATOM 661 CB PHE A 45 7.947 5.725 -5.311 1.00 0.00 C ATOM 662 CG PHE A 45 6.647 5.908 -6.050 1.00 0.00 C ATOM 663 CD1 PHE A 45 5.706 4.893 -6.115 1.00 0.00 C ATOM 664 CD2 PHE A 45 6.372 7.107 -6.690 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.519 5.070 -6.802 1.00 0.00 C ATOM 666 CE2 PHE A 45 5.188 7.289 -7.377 1.00 0.00 C ATOM 667 CZ PHE A 45 4.260 6.270 -7.433 1.00 0.00 C ATOM 668 OXT PHE A 45 10.274 4.602 -3.684 1.00 0.00 O ATOM 0 H PHE A 45 6.945 4.500 -3.428 1.00 0.00 H new ATOM 0 HA PHE A 45 8.046 3.641 -5.852 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.898 6.280 -4.374 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.750 6.166 -5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.902 3.952 -5.623 1.00 0.00 H new ATOM 0 HD2 PHE A 45 7.094 7.909 -6.651 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.795 4.270 -6.845 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.989 8.229 -7.870 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.333 6.411 -7.969 1.00 0.00 H new