USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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= -0.0704 X(o=-0.07,f=0.0027) 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 37:sc= -0.0256 USER MOD Single : A 35 ASN :FLIP amide:sc= -4.14! C(o=-5.5!,f=-4.1!) USER MOD Single : A 37 LYS NZ :NH3+ -162:sc= -0.104 (180deg=-0.496) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.716 0.765 -0.016 1.00 0.00 N ATOM 254 CA LEU A 19 4.460 0.779 1.428 1.00 0.00 C ATOM 255 C LEU A 19 3.365 -0.204 1.834 1.00 0.00 C ATOM 256 O LEU A 19 3.640 -1.218 2.473 1.00 0.00 O ATOM 257 CB LEU A 19 4.095 2.192 1.889 1.00 0.00 C ATOM 258 CG LEU A 19 5.144 3.262 1.590 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.671 4.621 2.075 1.00 0.00 C ATOM 260 CD2 LEU A 19 6.475 2.904 2.232 1.00 0.00 C ATOM 0 HA LEU A 19 5.380 0.461 1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.157 2.482 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.915 2.172 2.964 1.00 0.00 H new ATOM 0 HG LEU A 19 5.285 3.309 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.431 5.371 1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.742 4.885 1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.500 4.584 3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.208 3.679 2.007 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.349 2.827 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.824 1.949 1.838 1.00 0.00 H new ATOM 272 N CYS A 20 2.130 0.089 1.450 1.00 0.00 N ATOM 273 CA CYS A 20 0.996 -0.776 1.763 1.00 0.00 C ATOM 274 C CYS A 20 1.227 -2.153 1.148 1.00 0.00 C ATOM 275 O CYS A 20 0.901 -3.187 1.740 1.00 0.00 O ATOM 276 CB CYS A 20 -0.298 -0.158 1.219 1.00 0.00 C ATOM 277 SG CYS A 20 -1.831 -0.918 1.844 1.00 0.00 S ATOM 0 H CYS A 20 1.885 0.924 0.918 1.00 0.00 H new ATOM 0 HA CYS A 20 0.902 -0.879 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.309 0.904 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.290 -0.232 0.132 1.00 0.00 H new ATOM 282 N ALA A 21 1.814 -2.142 -0.044 1.00 0.00 N ATOM 283 CA ALA A 21 2.127 -3.356 -0.778 1.00 0.00 C ATOM 284 C ALA A 21 3.049 -4.276 0.018 1.00 0.00 C ATOM 285 O ALA A 21 2.947 -5.492 -0.089 1.00 0.00 O ATOM 286 CB ALA A 21 2.761 -3.010 -2.118 1.00 0.00 C ATOM 0 H ALA A 21 2.086 -1.286 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 21 1.192 -3.890 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.991 -3.928 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.067 -2.407 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.679 -2.447 -1.951 1.00 0.00 H new ATOM 292 N ALA A 22 3.946 -3.692 0.814 1.00 0.00 N ATOM 293 CA ALA A 22 4.885 -4.474 1.621 1.00 0.00 C ATOM 294 C ALA A 22 4.158 -5.467 2.523 1.00 0.00 C ATOM 295 O ALA A 22 4.562 -6.625 2.640 1.00 0.00 O ATOM 296 CB ALA A 22 5.766 -3.555 2.452 1.00 0.00 C ATOM 0 H ALA A 22 4.042 -2.682 0.917 1.00 0.00 H new ATOM 0 HA ALA A 22 5.513 -5.043 0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.458 -4.153 3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.330 -2.897 1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.143 -2.956 3.116 1.00 0.00 H new ATOM 302 N HIS A 23 3.077 -5.016 3.149 1.00 0.00 N ATOM 303 CA HIS A 23 2.290 -5.875 4.027 1.00 0.00 C ATOM 304 C HIS A 23 1.586 -6.943 3.191 1.00 0.00 C ATOM 305 O HIS A 23 1.440 -8.089 3.611 1.00 0.00 O ATOM 306 CB HIS A 23 1.278 -5.036 4.822 1.00 0.00 C ATOM 307 CG HIS A 23 0.672 -5.742 6.005 1.00 0.00 C ATOM 308 ND1 HIS A 23 -0.127 -5.100 6.928 1.00 0.00 N ATOM 309 CD2 HIS A 23 0.746 -7.032 6.416 1.00 0.00 C ATOM 310 CE1 HIS A 23 -0.516 -5.959 7.850 1.00 0.00 C ATOM 311 NE2 HIS A 23 0.000 -7.137 7.563 1.00 0.00 N ATOM 0 H HIS A 23 2.726 -4.062 3.065 1.00 0.00 H new ATOM 0 HA HIS A 23 2.947 -6.369 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.772 -4.129 5.171 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.477 -4.725 4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.291 -7.829 5.931 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.149 -5.735 8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.134 -7.990 8.106 1.00 0.00 H new ATOM 320 N CYS A 24 1.179 -6.553 1.993 1.00 0.00 N ATOM 321 CA CYS A 24 0.513 -7.453 1.060 1.00 0.00 C ATOM 322 C CYS A 24 1.467 -8.544 0.581 1.00 0.00 C ATOM 323 O CYS A 24 1.070 -9.699 0.416 1.00 0.00 O ATOM 324 CB CYS A 24 -0.012 -6.656 -0.125 1.00 0.00 C ATOM 325 SG CYS A 24 -1.272 -5.426 0.333 1.00 0.00 S ATOM 0 H CYS A 24 1.300 -5.604 1.639 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.320 -7.935 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.822 -6.148 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.435 -7.344 -0.857 1.00 0.00 H new ATOM 330 N ILE A 25 2.727 -8.171 0.365 1.00 0.00 N ATOM 331 CA ILE A 25 3.751 -9.109 -0.090 1.00 0.00 C ATOM 332 C ILE A 25 3.906 -10.252 0.911 1.00 0.00 C ATOM 333 O ILE A 25 4.127 -11.402 0.527 1.00 0.00 O ATOM 334 CB ILE A 25 5.113 -8.404 -0.302 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.996 -7.350 -1.407 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.199 -9.415 -0.649 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.252 -6.525 -1.601 1.00 0.00 C ATOM 0 H ILE A 25 3.065 -7.218 0.499 1.00 0.00 H new ATOM 0 HA ILE A 25 3.427 -9.512 -1.049 1.00 0.00 H new ATOM 0 HB ILE A 25 5.392 -7.910 0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.750 -7.847 -2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.167 -6.683 -1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.147 -8.896 -0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.299 -10.134 0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.929 -9.939 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.092 -5.801 -2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.488 -5.999 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.081 -7.181 -1.867 1.00 0.00 H new ATOM 349 N ALA A 26 3.757 -9.927 2.193 1.00 0.00 N ATOM 350 CA ALA A 26 3.850 -10.922 3.256 1.00 0.00 C ATOM 351 C ALA A 26 2.767 -11.985 3.079 1.00 0.00 C ATOM 352 O ALA A 26 2.976 -13.162 3.371 1.00 0.00 O ATOM 353 CB ALA A 26 3.734 -10.257 4.619 1.00 0.00 C ATOM 0 H ALA A 26 3.571 -8.979 2.521 1.00 0.00 H new ATOM 0 HA ALA A 26 4.824 -11.408 3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.805 -11.014 5.400 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.540 -9.533 4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.774 -9.747 4.694 1.00 0.00 H new ATOM 359 N ARG A 27 1.617 -11.558 2.566 1.00 0.00 N ATOM 360 CA ARG A 27 0.495 -12.458 2.311 1.00 0.00 C ATOM 361 C ARG A 27 0.624 -13.082 0.919 1.00 0.00 C ATOM 362 O ARG A 27 -0.375 -13.417 0.283 1.00 0.00 O ATOM 363 CB ARG A 27 -0.824 -11.693 2.392 1.00 0.00 C ATOM 364 CG ARG A 27 -1.028 -10.917 3.679 1.00 0.00 C ATOM 365 CD ARG A 27 -2.290 -10.072 3.597 1.00 0.00 C ATOM 366 NE ARG A 27 -2.537 -9.297 4.813 1.00 0.00 N ATOM 367 CZ ARG A 27 -2.859 -9.827 5.995 1.00 0.00 C ATOM 368 NH1 ARG A 27 -2.967 -11.144 6.137 1.00 0.00 N ATOM 369 NH2 ARG A 27 -3.092 -9.036 7.033 1.00 0.00 N ATOM 0 H ARG A 27 1.436 -10.586 2.317 1.00 0.00 H new ATOM 0 HA ARG A 27 0.508 -13.244 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.878 -10.999 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.646 -12.399 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.099 -11.607 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.166 -10.277 3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.211 -9.392 2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.144 -10.722 3.407 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.458 -8.282 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.803 -11.758 5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.213 -11.541 7.044 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.025 -8.024 6.928 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.338 -9.440 7.937 1.00 0.00 H new ATOM 383 N ARG A 28 1.871 -13.208 0.465 1.00 0.00 N ATOM 384 CA ARG A 28 2.230 -13.766 -0.845 1.00 0.00 C ATOM 385 C ARG A 28 1.473 -13.098 -2.004 1.00 0.00 C ATOM 386 O ARG A 28 1.266 -13.702 -3.063 1.00 0.00 O ATOM 387 CB ARG A 28 2.078 -15.292 -0.874 1.00 0.00 C ATOM 388 CG ARG A 28 0.666 -15.787 -1.068 1.00 0.00 C ATOM 389 CD ARG A 28 0.608 -17.306 -1.090 1.00 0.00 C ATOM 390 NE ARG A 28 -0.703 -17.807 -1.501 1.00 0.00 N ATOM 391 CZ ARG A 28 -1.825 -17.656 -0.794 1.00 0.00 C ATOM 392 NH1 ARG A 28 -1.794 -17.093 0.409 1.00 0.00 N ATOM 393 NH2 ARG A 28 -2.975 -18.098 -1.284 1.00 0.00 N ATOM 0 H ARG A 28 2.683 -12.918 1.010 1.00 0.00 H new ATOM 0 HA ARG A 28 3.285 -13.538 -0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.700 -15.689 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.465 -15.699 0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.033 -15.409 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.266 -15.393 -2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.369 -17.686 -1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.847 -17.691 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.764 -18.306 -2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.908 -16.772 0.799 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.656 -16.982 0.942 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.000 -18.551 -2.197 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.835 -17.985 -0.747 1.00 0.00 H new ATOM 407 N TYR A 29 1.109 -11.835 -1.824 1.00 0.00 N ATOM 408 CA TYR A 29 0.434 -11.077 -2.869 1.00 0.00 C ATOM 409 C TYR A 29 1.455 -10.256 -3.637 1.00 0.00 C ATOM 410 O TYR A 29 2.533 -9.963 -3.119 1.00 0.00 O ATOM 411 CB TYR A 29 -0.637 -10.142 -2.303 1.00 0.00 C ATOM 412 CG TYR A 29 -1.927 -10.824 -1.910 1.00 0.00 C ATOM 413 CD1 TYR A 29 -2.776 -11.353 -2.872 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.301 -10.926 -0.579 1.00 0.00 C ATOM 415 CE1 TYR A 29 -3.962 -11.966 -2.517 1.00 0.00 C ATOM 416 CE2 TYR A 29 -3.486 -11.535 -0.215 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.313 -12.054 -1.187 1.00 0.00 C ATOM 418 OH TYR A 29 -5.495 -12.660 -0.828 1.00 0.00 O ATOM 0 H TYR A 29 1.270 -11.313 -0.963 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.059 -11.792 -3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.230 -9.633 -1.429 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.859 -9.375 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.505 -11.284 -3.915 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.655 -10.522 0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.611 -12.374 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.763 -11.604 0.827 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.590 -12.639 0.147 1.00 0.00 H new ATOM 428 N ARG A 30 1.112 -9.878 -4.857 1.00 0.00 N ATOM 429 CA ARG A 30 2.000 -9.071 -5.685 1.00 0.00 C ATOM 430 C ARG A 30 2.210 -7.710 -5.039 1.00 0.00 C ATOM 431 O ARG A 30 3.319 -7.176 -5.019 1.00 0.00 O ATOM 432 CB ARG A 30 1.418 -8.906 -7.089 1.00 0.00 C ATOM 433 CG ARG A 30 1.419 -10.190 -7.895 1.00 0.00 C ATOM 434 CD ARG A 30 0.601 -10.050 -9.167 1.00 0.00 C ATOM 435 NE ARG A 30 0.714 -11.228 -10.028 1.00 0.00 N ATOM 436 CZ ARG A 30 0.271 -12.449 -9.717 1.00 0.00 C ATOM 437 NH1 ARG A 30 -0.368 -12.672 -8.573 1.00 0.00 N ATOM 438 NH2 ARG A 30 0.458 -13.445 -10.569 1.00 0.00 N ATOM 0 H ARG A 30 0.224 -10.116 -5.299 1.00 0.00 H new ATOM 0 HA ARG A 30 2.961 -9.578 -5.769 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.396 -8.536 -7.010 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.990 -8.149 -7.625 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.444 -10.461 -8.148 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.015 -11.001 -7.289 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.446 -9.890 -8.908 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.932 -9.168 -9.715 1.00 0.00 H new ATOM 0 HE ARG A 30 1.165 -11.107 -10.935 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.526 -11.905 -7.919 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.701 -13.610 -8.349 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.937 -13.276 -11.454 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.123 -14.381 -10.341 1.00 0.00 H new ATOM 452 N GLY A 31 1.133 -7.166 -4.500 1.00 0.00 N ATOM 453 CA GLY A 31 1.195 -5.886 -3.841 1.00 0.00 C ATOM 454 C GLY A 31 -0.166 -5.444 -3.368 1.00 0.00 C ATOM 455 O GLY A 31 -0.986 -6.272 -2.971 1.00 0.00 O ATOM 0 H GLY A 31 0.208 -7.596 -4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.875 -5.945 -2.992 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.603 -5.142 -4.525 1.00 0.00 H new ATOM 459 N GLY A 32 -0.415 -4.149 -3.417 1.00 0.00 N ATOM 460 CA GLY A 32 -1.694 -3.634 -2.991 1.00 0.00 C ATOM 461 C GLY A 32 -1.996 -2.294 -3.612 1.00 0.00 C ATOM 462 O GLY A 32 -2.595 -1.429 -2.977 1.00 0.00 O ATOM 0 H GLY A 32 0.246 -3.444 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.478 -4.343 -3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.705 -3.541 -1.905 1.00 0.00 H new ATOM 466 N TYR A 33 -1.595 -2.127 -4.866 1.00 0.00 N ATOM 467 CA TYR A 33 -1.845 -0.886 -5.577 1.00 0.00 C ATOM 468 C TYR A 33 -3.347 -0.698 -5.740 1.00 0.00 C ATOM 469 O TYR A 33 -4.023 -1.618 -6.191 1.00 0.00 O ATOM 470 CB TYR A 33 -1.157 -0.913 -6.945 1.00 0.00 C ATOM 471 CG TYR A 33 -1.077 0.437 -7.625 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.600 1.551 -6.945 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.465 0.594 -8.949 1.00 0.00 C ATOM 474 CE1 TYR A 33 -0.516 2.783 -7.564 1.00 0.00 C ATOM 475 CE2 TYR A 33 -1.382 1.821 -9.577 1.00 0.00 C ATOM 476 CZ TYR A 33 -0.908 2.913 -8.880 1.00 0.00 C ATOM 477 OH TYR A 33 -0.820 4.138 -9.501 1.00 0.00 O ATOM 0 H TYR A 33 -1.097 -2.834 -5.407 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.438 -0.051 -5.007 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.148 -1.307 -6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.693 -1.604 -7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.290 1.452 -5.915 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.838 -0.258 -9.497 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.145 3.640 -7.021 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.686 1.925 -10.608 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.134 4.059 -10.426 1.00 0.00 H new ATOM 487 N CYS A 34 -3.829 0.483 -5.337 1.00 0.00 N ATOM 488 CA CYS A 34 -5.253 0.876 -5.378 1.00 0.00 C ATOM 489 C CYS A 34 -6.092 0.010 -6.318 1.00 0.00 C ATOM 490 O CYS A 34 -5.841 -0.049 -7.521 1.00 0.00 O ATOM 491 CB CYS A 34 -5.355 2.344 -5.799 1.00 0.00 C ATOM 492 SG CYS A 34 -4.527 2.717 -7.383 1.00 0.00 S ATOM 0 H CYS A 34 -3.227 1.216 -4.962 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.657 0.729 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.407 2.617 -5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.921 2.967 -5.017 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.687 1.720 -8.201 1.00 0.00 H new ATOM 497 N ASN A 35 -7.092 -0.670 -5.766 1.00 0.00 N ATOM 498 CA ASN A 35 -7.940 -1.533 -6.581 1.00 0.00 C ATOM 499 C ASN A 35 -9.171 -0.777 -7.066 1.00 0.00 C ATOM 500 O ASN A 35 -9.134 0.445 -7.228 1.00 0.00 O ATOM 501 CB ASN A 35 -8.363 -2.789 -5.804 1.00 0.00 C ATOM 502 CG ASN A 35 -7.225 -3.767 -5.545 1.00 0.00 C ATOM 503 OD1 ASN A 35 -5.993 -3.337 -5.764 1.00 0.00 O flip ATOM 504 ND2 ASN A 35 -7.456 -4.904 -5.140 1.00 0.00 N flip ATOM 0 H ASN A 35 -7.333 -0.642 -4.775 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.357 -1.847 -7.447 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.793 -2.486 -4.849 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -9.149 -3.300 -6.360 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.418 -5.203 -4.982 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.686 -5.548 -4.962 1.00 0.00 H new ATOM 511 N GLY A 36 -10.264 -1.500 -7.277 1.00 0.00 N ATOM 512 CA GLY A 36 -11.495 -0.879 -7.718 1.00 0.00 C ATOM 513 C GLY A 36 -12.073 -0.001 -6.635 1.00 0.00 C ATOM 514 O GLY A 36 -12.655 1.046 -6.906 1.00 0.00 O ATOM 0 H GLY A 36 -10.318 -2.511 -7.149 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.307 -0.285 -8.612 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.217 -1.648 -7.992 1.00 0.00 H new ATOM 518 N LYS A 37 -11.892 -0.442 -5.400 1.00 0.00 N ATOM 519 CA LYS A 37 -12.372 0.272 -4.226 1.00 0.00 C ATOM 520 C LYS A 37 -11.585 1.572 -4.006 1.00 0.00 C ATOM 521 O LYS A 37 -11.882 2.331 -3.083 1.00 0.00 O ATOM 522 CB LYS A 37 -12.242 -0.636 -3.001 1.00 0.00 C ATOM 523 CG LYS A 37 -13.054 -0.184 -1.801 1.00 0.00 C ATOM 524 CD LYS A 37 -14.545 -0.338 -2.043 1.00 0.00 C ATOM 525 CE LYS A 37 -15.348 0.068 -0.821 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.936 -0.690 0.389 1.00 0.00 N ATOM 0 H LYS A 37 -11.405 -1.311 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.417 0.539 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.552 -1.644 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.192 -0.692 -2.714 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.765 -0.766 -0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.827 0.859 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.842 0.273 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.769 -1.373 -2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.221 1.136 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -16.408 -0.100 -1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.680 -0.621 1.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.787 -1.689 0.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.051 -0.292 0.764 1.00 0.00 H new ATOM 540 N ARG A 38 -10.574 1.806 -4.857 1.00 0.00 N ATOM 541 CA ARG A 38 -9.715 2.998 -4.793 1.00 0.00 C ATOM 542 C ARG A 38 -8.711 2.908 -3.639 1.00 0.00 C ATOM 543 O ARG A 38 -7.653 3.537 -3.668 1.00 0.00 O ATOM 544 CB ARG A 38 -10.552 4.280 -4.661 1.00 0.00 C ATOM 545 CG ARG A 38 -9.753 5.556 -4.863 1.00 0.00 C ATOM 546 CD ARG A 38 -9.286 5.676 -6.301 1.00 0.00 C ATOM 547 NE ARG A 38 -8.479 6.868 -6.539 1.00 0.00 N ATOM 548 CZ ARG A 38 -7.964 7.179 -7.728 1.00 0.00 C ATOM 549 NH1 ARG A 38 -8.263 6.442 -8.791 1.00 0.00 N ATOM 550 NH2 ARG A 38 -7.182 8.243 -7.860 1.00 0.00 N ATOM 0 H ARG A 38 -10.328 1.168 -5.614 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.158 3.039 -5.729 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.362 4.250 -5.389 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.012 4.303 -3.673 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.365 6.419 -4.601 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.892 5.561 -4.194 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.705 4.792 -6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.155 5.694 -6.959 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.300 7.495 -5.755 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.886 5.640 -8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.870 6.678 -9.702 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.973 8.826 -7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.790 8.478 -8.772 1.00 0.00 H new ATOM 564 N VAL A 39 -9.052 2.126 -2.634 1.00 0.00 N ATOM 565 CA VAL A 39 -8.208 1.944 -1.469 1.00 0.00 C ATOM 566 C VAL A 39 -7.224 0.800 -1.700 1.00 0.00 C ATOM 567 O VAL A 39 -7.457 -0.063 -2.554 1.00 0.00 O ATOM 568 CB VAL A 39 -9.067 1.665 -0.207 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.739 0.302 -0.290 1.00 0.00 C ATOM 570 CG2 VAL A 39 -8.243 1.784 1.068 1.00 0.00 C ATOM 0 H VAL A 39 -9.924 1.598 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.646 2.864 -1.307 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.846 2.426 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.334 0.134 0.608 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.387 0.268 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.978 -0.474 -0.371 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.877 1.582 1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.426 1.063 1.042 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.835 2.792 1.145 1.00 0.00 H new ATOM 580 N CYS A 40 -6.133 0.802 -0.948 1.00 0.00 N ATOM 581 CA CYS A 40 -5.123 -0.237 -1.061 1.00 0.00 C ATOM 582 C CYS A 40 -5.725 -1.592 -0.713 1.00 0.00 C ATOM 583 O CYS A 40 -6.274 -1.780 0.376 1.00 0.00 O ATOM 584 CB CYS A 40 -3.942 0.054 -0.128 1.00 0.00 C ATOM 585 SG CYS A 40 -2.844 -1.379 0.147 1.00 0.00 S ATOM 0 H CYS A 40 -5.925 1.516 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.763 -0.254 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.356 0.873 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.327 0.394 0.833 1.00 0.00 H new ATOM 590 N VAL A 41 -5.608 -2.531 -1.636 1.00 0.00 N ATOM 591 CA VAL A 41 -6.117 -3.876 -1.438 1.00 0.00 C ATOM 592 C VAL A 41 -5.083 -4.864 -1.952 1.00 0.00 C ATOM 593 O VAL A 41 -4.637 -4.768 -3.097 1.00 0.00 O ATOM 594 CB VAL A 41 -7.465 -4.115 -2.161 1.00 0.00 C ATOM 595 CG1 VAL A 41 -7.951 -5.540 -1.943 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.522 -3.122 -1.697 1.00 0.00 C ATOM 0 H VAL A 41 -5.159 -2.383 -2.540 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.299 -4.014 -0.372 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.298 -3.963 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.900 -5.684 -2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.214 -6.240 -2.336 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.089 -5.718 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.458 -3.315 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.679 -3.232 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.187 -2.107 -1.912 1.00 0.00 H new ATOM 606 N CYS A 42 -4.684 -5.785 -1.093 1.00 0.00 N ATOM 607 CA CYS A 42 -3.679 -6.772 -1.441 1.00 0.00 C ATOM 608 C CYS A 42 -4.163 -7.691 -2.554 1.00 0.00 C ATOM 609 O CYS A 42 -5.227 -8.308 -2.450 1.00 0.00 O ATOM 610 CB CYS A 42 -3.297 -7.586 -0.203 1.00 0.00 C ATOM 611 SG CYS A 42 -2.707 -6.570 1.187 1.00 0.00 S ATOM 0 H CYS A 42 -5.044 -5.869 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.799 -6.245 -1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.162 -8.164 0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.520 -8.301 -0.474 1.00 0.00 H new ATOM 616 N ARG A 43 -3.365 -7.781 -3.610 1.00 0.00 N ATOM 617 CA ARG A 43 -3.669 -8.624 -4.754 1.00 0.00 C ATOM 618 C ARG A 43 -2.433 -8.723 -5.637 1.00 0.00 C ATOM 619 O ARG A 43 -1.446 -8.016 -5.344 1.00 0.00 O ATOM 620 CB ARG A 43 -4.854 -8.082 -5.567 1.00 0.00 C ATOM 621 CG ARG A 43 -4.552 -6.816 -6.359 1.00 0.00 C ATOM 622 CD ARG A 43 -5.445 -6.716 -7.588 1.00 0.00 C ATOM 623 NE ARG A 43 -5.389 -7.940 -8.390 1.00 0.00 N ATOM 624 CZ ARG A 43 -6.045 -8.133 -9.532 1.00 0.00 C ATOM 625 NH1 ARG A 43 -6.771 -7.161 -10.069 1.00 0.00 N ATOM 626 NH2 ARG A 43 -5.954 -9.305 -10.148 1.00 0.00 N ATOM 627 OXT ARG A 43 -2.445 -9.510 -6.606 1.00 0.00 O ATOM 0 H ARG A 43 -2.487 -7.269 -3.695 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.953 -9.611 -4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.188 -8.856 -6.258 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.682 -7.881 -4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.700 -5.942 -5.725 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.506 -6.814 -6.664 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.473 -6.529 -7.278 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.136 -5.866 -8.196 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.803 -8.702 -8.048 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.831 -6.254 -9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.269 -7.321 -10.945 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.385 -10.050 -9.746 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.454 -9.461 -11.023 1.00 0.00 H new