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 X(o=0,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 104:sc= 0.206 USER MOD Single : A 35 ASN : amide:sc= -2.62 X(o=-2.6,f=-2.2!) USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= -1.67! (180deg=-2.78!) USER MOD ----------------------------------------------------------------- ATOM 253 N LEU A 19 4.213 1.169 0.002 1.00 0.00 N ATOM 254 CA LEU A 19 3.895 0.717 1.366 1.00 0.00 C ATOM 255 C LEU A 19 2.985 -0.512 1.367 1.00 0.00 C ATOM 256 O LEU A 19 3.259 -1.491 2.066 1.00 0.00 O ATOM 257 CB LEU A 19 3.259 1.844 2.192 1.00 0.00 C ATOM 258 CG LEU A 19 4.146 3.071 2.411 1.00 0.00 C ATOM 259 CD1 LEU A 19 3.394 4.133 3.198 1.00 0.00 C ATOM 260 CD2 LEU A 19 5.429 2.681 3.132 1.00 0.00 C ATOM 0 HA LEU A 19 4.840 0.434 1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.342 2.162 1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.974 1.443 3.165 1.00 0.00 H new ATOM 0 HG LEU A 19 4.412 3.484 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.038 5.000 3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.503 4.432 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.101 3.729 4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.047 3.567 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.184 2.245 4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.976 1.952 2.534 1.00 0.00 H new ATOM 272 N CYS A 20 1.913 -0.460 0.588 1.00 0.00 N ATOM 273 CA CYS A 20 0.962 -1.560 0.490 1.00 0.00 C ATOM 274 C CYS A 20 1.647 -2.854 0.075 1.00 0.00 C ATOM 275 O CYS A 20 1.295 -3.929 0.560 1.00 0.00 O ATOM 276 CB CYS A 20 -0.142 -1.218 -0.509 1.00 0.00 C ATOM 277 SG CYS A 20 -1.292 0.066 0.071 1.00 0.00 S ATOM 0 H CYS A 20 1.678 0.345 0.007 1.00 0.00 H new ATOM 0 HA CYS A 20 0.525 -1.707 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.315 -0.887 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.707 -2.122 -0.734 1.00 0.00 H new ATOM 282 N ALA A 21 2.624 -2.744 -0.822 1.00 0.00 N ATOM 283 CA ALA A 21 3.352 -3.911 -1.304 1.00 0.00 C ATOM 284 C ALA A 21 3.939 -4.711 -0.149 1.00 0.00 C ATOM 285 O ALA A 21 3.846 -5.931 -0.134 1.00 0.00 O ATOM 286 CB ALA A 21 4.462 -3.499 -2.255 1.00 0.00 C ATOM 0 H ALA A 21 2.928 -1.859 -1.228 1.00 0.00 H new ATOM 0 HA ALA A 21 2.641 -4.541 -1.838 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.992 -4.386 -2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.033 -2.975 -3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.159 -2.840 -1.737 1.00 0.00 H new ATOM 292 N ALA A 22 4.538 -4.018 0.817 1.00 0.00 N ATOM 293 CA ALA A 22 5.142 -4.675 1.974 1.00 0.00 C ATOM 294 C ALA A 22 4.131 -5.551 2.711 1.00 0.00 C ATOM 295 O ALA A 22 4.399 -6.722 2.989 1.00 0.00 O ATOM 296 CB ALA A 22 5.737 -3.642 2.918 1.00 0.00 C ATOM 0 H ALA A 22 4.618 -3.001 0.821 1.00 0.00 H new ATOM 0 HA ALA A 22 5.940 -5.323 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.183 -4.147 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.503 -3.069 2.395 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.952 -2.968 3.262 1.00 0.00 H new ATOM 302 N HIS A 23 2.968 -4.983 3.008 1.00 0.00 N ATOM 303 CA HIS A 23 1.906 -5.709 3.700 1.00 0.00 C ATOM 304 C HIS A 23 1.396 -6.863 2.840 1.00 0.00 C ATOM 305 O HIS A 23 1.143 -7.960 3.334 1.00 0.00 O ATOM 306 CB HIS A 23 0.749 -4.761 4.034 1.00 0.00 C ATOM 307 CG HIS A 23 -0.403 -5.425 4.732 1.00 0.00 C ATOM 308 ND1 HIS A 23 -0.395 -5.751 6.069 1.00 0.00 N ATOM 309 CD2 HIS A 23 -1.601 -5.834 4.258 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.536 -6.327 6.387 1.00 0.00 C ATOM 311 NE2 HIS A 23 -2.289 -6.389 5.306 1.00 0.00 N ATOM 0 H HIS A 23 2.734 -4.017 2.780 1.00 0.00 H new ATOM 0 HA HIS A 23 2.315 -6.115 4.625 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.124 -3.953 4.662 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.388 -4.306 3.112 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.952 -5.741 3.241 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.809 -6.688 7.368 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.228 -6.784 5.258 1.00 0.00 H new ATOM 320 N CYS A 24 1.237 -6.596 1.556 1.00 0.00 N ATOM 321 CA CYS A 24 0.749 -7.592 0.616 1.00 0.00 C ATOM 322 C CYS A 24 1.736 -8.747 0.472 1.00 0.00 C ATOM 323 O CYS A 24 1.354 -9.912 0.572 1.00 0.00 O ATOM 324 CB CYS A 24 0.477 -6.929 -0.731 1.00 0.00 C ATOM 325 SG CYS A 24 -0.854 -5.690 -0.650 1.00 0.00 S ATOM 0 H CYS A 24 1.441 -5.689 1.136 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.181 -8.012 0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.390 -6.452 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.211 -7.694 -1.461 1.00 0.00 H new ATOM 330 N ILE A 25 3.006 -8.419 0.264 1.00 0.00 N ATOM 331 CA ILE A 25 4.055 -9.424 0.126 1.00 0.00 C ATOM 332 C ILE A 25 4.116 -10.301 1.375 1.00 0.00 C ATOM 333 O ILE A 25 4.383 -11.504 1.295 1.00 0.00 O ATOM 334 CB ILE A 25 5.429 -8.758 -0.129 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.430 -8.068 -1.496 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.555 -9.779 -0.046 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.645 -7.202 -1.743 1.00 0.00 C ATOM 0 H ILE A 25 3.336 -7.457 0.187 1.00 0.00 H new ATOM 0 HA ILE A 25 3.815 -10.050 -0.733 1.00 0.00 H new ATOM 0 HB ILE A 25 5.598 -8.010 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.372 -8.827 -2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.534 -7.453 -1.583 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.509 -9.284 -0.229 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.565 -10.230 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.399 -10.555 -0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.573 -6.748 -2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.694 -6.419 -0.986 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.545 -7.814 -1.690 1.00 0.00 H new ATOM 349 N ALA A 26 3.833 -9.688 2.519 1.00 0.00 N ATOM 350 CA ALA A 26 3.821 -10.386 3.797 1.00 0.00 C ATOM 351 C ALA A 26 2.843 -11.556 3.773 1.00 0.00 C ATOM 352 O ALA A 26 3.048 -12.564 4.445 1.00 0.00 O ATOM 353 CB ALA A 26 3.460 -9.421 4.916 1.00 0.00 C ATOM 0 H ALA A 26 3.606 -8.696 2.586 1.00 0.00 H new ATOM 0 HA ALA A 26 4.820 -10.784 3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.454 -9.953 5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.195 -8.617 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.472 -9.000 4.729 1.00 0.00 H new ATOM 359 N ARG A 27 1.775 -11.413 2.996 1.00 0.00 N ATOM 360 CA ARG A 27 0.760 -12.451 2.889 1.00 0.00 C ATOM 361 C ARG A 27 0.787 -13.124 1.518 1.00 0.00 C ATOM 362 O ARG A 27 -0.232 -13.639 1.043 1.00 0.00 O ATOM 363 CB ARG A 27 -0.612 -11.853 3.172 1.00 0.00 C ATOM 364 CG ARG A 27 -0.740 -11.333 4.588 1.00 0.00 C ATOM 365 CD ARG A 27 -2.002 -10.515 4.777 1.00 0.00 C ATOM 366 NE ARG A 27 -2.176 -10.115 6.171 1.00 0.00 N ATOM 367 CZ ARG A 27 -2.454 -10.962 7.163 1.00 0.00 C ATOM 368 NH1 ARG A 27 -2.733 -12.237 6.905 1.00 0.00 N ATOM 369 NH2 ARG A 27 -2.477 -10.525 8.414 1.00 0.00 N ATOM 0 H ARG A 27 1.591 -10.585 2.430 1.00 0.00 H new ATOM 0 HA ARG A 27 0.975 -13.222 3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.801 -11.039 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.377 -12.609 2.996 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.743 -12.172 5.284 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.129 -10.721 4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.960 -9.628 4.145 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.866 -11.096 4.453 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.079 -9.126 6.400 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.735 -12.574 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.944 -12.878 7.670 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.283 -9.544 8.615 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.689 -11.170 9.176 1.00 0.00 H new ATOM 383 N ARG A 28 1.970 -13.137 0.909 1.00 0.00 N ATOM 384 CA ARG A 28 2.197 -13.766 -0.394 1.00 0.00 C ATOM 385 C ARG A 28 1.402 -13.112 -1.528 1.00 0.00 C ATOM 386 O ARG A 28 0.952 -13.791 -2.451 1.00 0.00 O ATOM 387 CB ARG A 28 1.887 -15.263 -0.325 1.00 0.00 C ATOM 388 CG ARG A 28 2.789 -16.015 0.635 1.00 0.00 C ATOM 389 CD ARG A 28 2.351 -17.460 0.798 1.00 0.00 C ATOM 390 NE ARG A 28 3.230 -18.195 1.706 1.00 0.00 N ATOM 391 CZ ARG A 28 4.481 -18.554 1.409 1.00 0.00 C ATOM 392 NH1 ARG A 28 4.964 -18.360 0.188 1.00 0.00 N ATOM 393 NH2 ARG A 28 5.239 -19.135 2.330 1.00 0.00 N ATOM 0 H ARG A 28 2.806 -12.709 1.307 1.00 0.00 H new ATOM 0 HA ARG A 28 3.252 -13.620 -0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.849 -15.399 -0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.987 -15.695 -1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.816 -15.984 0.270 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.781 -15.520 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.330 -17.490 1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.343 -17.949 -0.176 1.00 0.00 H new ATOM 0 HE ARG A 28 2.865 -18.449 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.378 -17.934 -0.530 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.921 -18.637 -0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.866 -19.307 3.264 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.195 -19.410 2.104 1.00 0.00 H new ATOM 407 N TYR A 29 1.276 -11.796 -1.487 1.00 0.00 N ATOM 408 CA TYR A 29 0.593 -11.067 -2.548 1.00 0.00 C ATOM 409 C TYR A 29 1.630 -10.322 -3.367 1.00 0.00 C ATOM 410 O TYR A 29 2.691 -9.965 -2.851 1.00 0.00 O ATOM 411 CB TYR A 29 -0.426 -10.054 -2.020 1.00 0.00 C ATOM 412 CG TYR A 29 -1.670 -10.641 -1.392 1.00 0.00 C ATOM 413 CD1 TYR A 29 -1.679 -11.050 -0.067 1.00 0.00 C ATOM 414 CD2 TYR A 29 -2.846 -10.758 -2.122 1.00 0.00 C ATOM 415 CE1 TYR A 29 -2.824 -11.557 0.514 1.00 0.00 C ATOM 416 CE2 TYR A 29 -3.994 -11.269 -1.549 1.00 0.00 C ATOM 417 CZ TYR A 29 -3.977 -11.665 -0.229 1.00 0.00 C ATOM 418 OH TYR A 29 -5.118 -12.166 0.353 1.00 0.00 O ATOM 0 H TYR A 29 1.636 -11.210 -0.734 1.00 0.00 H new ATOM 0 HA TYR A 29 0.048 -11.798 -3.145 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.067 -9.421 -1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.728 -9.407 -2.844 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.776 -10.971 0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.863 -10.444 -3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.815 -11.868 1.548 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.899 -11.358 -2.131 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.844 -12.176 -0.305 1.00 0.00 H new ATOM 428 N ARG A 30 1.325 -10.069 -4.625 1.00 0.00 N ATOM 429 CA ARG A 30 2.242 -9.340 -5.486 1.00 0.00 C ATOM 430 C ARG A 30 2.320 -7.895 -5.017 1.00 0.00 C ATOM 431 O ARG A 30 3.401 -7.321 -4.882 1.00 0.00 O ATOM 432 CB ARG A 30 1.778 -9.400 -6.942 1.00 0.00 C ATOM 433 CG ARG A 30 1.621 -10.816 -7.470 1.00 0.00 C ATOM 434 CD ARG A 30 2.926 -11.587 -7.380 1.00 0.00 C ATOM 435 NE ARG A 30 2.784 -12.965 -7.841 1.00 0.00 N ATOM 436 CZ ARG A 30 3.794 -13.829 -7.912 1.00 0.00 C ATOM 437 NH1 ARG A 30 5.013 -13.461 -7.534 1.00 0.00 N ATOM 438 NH2 ARG A 30 3.583 -15.064 -8.346 1.00 0.00 N ATOM 0 H ARG A 30 0.455 -10.355 -5.074 1.00 0.00 H new ATOM 0 HA ARG A 30 3.230 -9.798 -5.428 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.825 -8.879 -7.033 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.494 -8.865 -7.566 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.850 -11.335 -6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.286 -10.785 -8.507 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.686 -11.082 -7.976 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.277 -11.585 -6.348 1.00 0.00 H new ATOM 0 HE ARG A 30 1.858 -13.284 -8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.176 -12.515 -7.189 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.786 -14.124 -7.589 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.646 -15.353 -8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.358 -15.725 -8.400 1.00 0.00 H new ATOM 452 N GLY A 31 1.155 -7.336 -4.751 1.00 0.00 N ATOM 453 CA GLY A 31 1.046 -5.977 -4.276 1.00 0.00 C ATOM 454 C GLY A 31 -0.405 -5.601 -4.142 1.00 0.00 C ATOM 455 O GLY A 31 -1.236 -6.468 -3.879 1.00 0.00 O ATOM 0 H GLY A 31 0.260 -7.814 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.548 -5.877 -3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.545 -5.299 -4.968 1.00 0.00 H new ATOM 459 N GLY A 32 -0.733 -4.339 -4.341 1.00 0.00 N ATOM 460 CA GLY A 32 -2.121 -3.943 -4.251 1.00 0.00 C ATOM 461 C GLY A 32 -2.326 -2.511 -3.812 1.00 0.00 C ATOM 462 O GLY A 32 -3.077 -2.249 -2.871 1.00 0.00 O ATOM 0 H GLY A 32 -0.076 -3.590 -4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.592 -4.085 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.632 -4.603 -3.550 1.00 0.00 H new ATOM 466 N TYR A 33 -1.686 -1.570 -4.481 1.00 0.00 N ATOM 467 CA TYR A 33 -1.857 -0.177 -4.115 1.00 0.00 C ATOM 468 C TYR A 33 -3.115 0.389 -4.755 1.00 0.00 C ATOM 469 O TYR A 33 -3.229 0.407 -5.979 1.00 0.00 O ATOM 470 CB TYR A 33 -0.656 0.656 -4.540 1.00 0.00 C ATOM 471 CG TYR A 33 -0.692 2.064 -3.992 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.664 2.292 -2.622 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.762 3.162 -4.839 1.00 0.00 C ATOM 474 CE1 TYR A 33 -0.704 3.572 -2.110 1.00 0.00 C ATOM 475 CE2 TYR A 33 -0.805 4.448 -4.333 1.00 0.00 C ATOM 476 CZ TYR A 33 -0.775 4.646 -2.968 1.00 0.00 C ATOM 477 OH TYR A 33 -0.816 5.926 -2.460 1.00 0.00 O ATOM 0 H TYR A 33 -1.056 -1.739 -5.265 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.948 -0.130 -3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.257 0.165 -4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.615 0.696 -5.628 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.610 1.452 -1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.783 3.009 -5.908 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.680 3.731 -1.042 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.862 5.293 -5.003 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.864 6.569 -3.198 1.00 0.00 H new ATOM 487 N CYS A 34 -4.024 0.877 -3.909 1.00 0.00 N ATOM 488 CA CYS A 34 -5.279 1.497 -4.334 1.00 0.00 C ATOM 489 C CYS A 34 -5.919 0.806 -5.541 1.00 0.00 C ATOM 490 O CYS A 34 -5.736 1.234 -6.681 1.00 0.00 O ATOM 491 CB CYS A 34 -5.020 2.967 -4.625 1.00 0.00 C ATOM 492 SG CYS A 34 -4.515 3.921 -3.154 1.00 0.00 S ATOM 0 H CYS A 34 -3.907 0.852 -2.896 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.998 1.389 -3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.243 3.047 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.923 3.411 -5.044 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.236 4.150 -3.203 1.00 0.00 H new ATOM 497 N ASN A 35 -6.674 -0.259 -5.283 1.00 0.00 N ATOM 498 CA ASN A 35 -7.345 -1.004 -6.350 1.00 0.00 C ATOM 499 C ASN A 35 -8.509 -0.202 -6.945 1.00 0.00 C ATOM 500 O ASN A 35 -8.560 1.027 -6.830 1.00 0.00 O ATOM 501 CB ASN A 35 -7.860 -2.355 -5.834 1.00 0.00 C ATOM 502 CG ASN A 35 -6.769 -3.397 -5.616 1.00 0.00 C ATOM 503 OD1 ASN A 35 -7.056 -4.527 -5.224 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.523 -3.046 -5.892 1.00 0.00 N ATOM 0 H ASN A 35 -6.838 -0.627 -4.346 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.608 -1.180 -7.134 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.387 -2.195 -4.894 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.587 -2.749 -6.544 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.767 -3.721 -5.781 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.319 -2.100 -6.215 1.00 0.00 H new ATOM 511 N GLY A 36 -9.440 -0.907 -7.581 1.00 0.00 N ATOM 512 CA GLY A 36 -10.593 -0.269 -8.198 1.00 0.00 C ATOM 513 C GLY A 36 -11.433 0.527 -7.218 1.00 0.00 C ATOM 514 O GLY A 36 -11.987 1.567 -7.570 1.00 0.00 O ATOM 0 H GLY A 36 -9.416 -1.922 -7.681 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.251 0.393 -8.994 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.216 -1.032 -8.664 1.00 0.00 H new ATOM 518 N LYS A 37 -11.538 0.036 -5.989 1.00 0.00 N ATOM 519 CA LYS A 37 -12.328 0.699 -4.950 1.00 0.00 C ATOM 520 C LYS A 37 -11.641 1.959 -4.405 1.00 0.00 C ATOM 521 O LYS A 37 -12.032 2.470 -3.353 1.00 0.00 O ATOM 522 CB LYS A 37 -12.593 -0.276 -3.799 1.00 0.00 C ATOM 523 CG LYS A 37 -13.481 -1.450 -4.181 1.00 0.00 C ATOM 524 CD LYS A 37 -14.935 -1.032 -4.362 1.00 0.00 C ATOM 525 CE LYS A 37 -15.690 -0.991 -3.038 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.171 0.050 -2.111 1.00 0.00 N ATOM 0 H LYS A 37 -11.084 -0.825 -5.683 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.267 1.009 -5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.640 -0.658 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.058 0.266 -2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.114 -1.896 -5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.418 -2.218 -3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.973 -0.049 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.430 -1.728 -5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.746 -0.804 -3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.623 -1.966 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.895 0.271 -1.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.315 -0.302 -1.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.940 0.910 -2.649 1.00 0.00 H new ATOM 540 N ARG A 38 -10.626 2.453 -5.121 1.00 0.00 N ATOM 541 CA ARG A 38 -9.881 3.653 -4.714 1.00 0.00 C ATOM 542 C ARG A 38 -9.341 3.506 -3.294 1.00 0.00 C ATOM 543 O ARG A 38 -9.310 4.464 -2.524 1.00 0.00 O ATOM 544 CB ARG A 38 -10.759 4.910 -4.813 1.00 0.00 C ATOM 545 CG ARG A 38 -10.691 5.627 -6.157 1.00 0.00 C ATOM 546 CD ARG A 38 -11.131 4.734 -7.309 1.00 0.00 C ATOM 547 NE ARG A 38 -12.496 4.232 -7.143 1.00 0.00 N ATOM 548 CZ ARG A 38 -13.600 4.968 -7.286 1.00 0.00 C ATOM 549 NH1 ARG A 38 -13.525 6.232 -7.683 1.00 0.00 N ATOM 550 NH2 ARG A 38 -14.787 4.423 -7.062 1.00 0.00 N ATOM 0 H ARG A 38 -10.298 2.038 -5.993 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.040 3.763 -5.398 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.794 4.631 -4.617 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.463 5.607 -4.029 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.323 6.514 -6.126 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.671 5.968 -6.333 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.064 5.293 -8.243 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.445 3.891 -7.392 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.612 3.248 -6.900 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.617 6.651 -7.882 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.376 6.785 -7.789 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -14.854 3.445 -6.781 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -15.633 4.982 -7.170 1.00 0.00 H new ATOM 564 N VAL A 39 -8.934 2.296 -2.953 1.00 0.00 N ATOM 565 CA VAL A 39 -8.415 2.004 -1.635 1.00 0.00 C ATOM 566 C VAL A 39 -7.381 0.887 -1.725 1.00 0.00 C ATOM 567 O VAL A 39 -7.454 0.039 -2.618 1.00 0.00 O ATOM 568 CB VAL A 39 -9.563 1.606 -0.682 1.00 0.00 C ATOM 569 CG1 VAL A 39 -10.099 0.218 -1.001 1.00 0.00 C ATOM 570 CG2 VAL A 39 -9.132 1.705 0.774 1.00 0.00 C ATOM 0 H VAL A 39 -8.955 1.493 -3.582 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.935 2.897 -1.235 1.00 0.00 H new ATOM 0 HB VAL A 39 -10.375 2.316 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.905 -0.028 -0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.478 0.200 -2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.298 -0.514 -0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.962 1.418 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.288 1.038 0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.836 2.730 0.997 1.00 0.00 H new ATOM 580 N CYS A 40 -6.410 0.903 -0.825 1.00 0.00 N ATOM 581 CA CYS A 40 -5.358 -0.102 -0.819 1.00 0.00 C ATOM 582 C CYS A 40 -5.935 -1.490 -0.559 1.00 0.00 C ATOM 583 O CYS A 40 -6.559 -1.728 0.475 1.00 0.00 O ATOM 584 CB CYS A 40 -4.315 0.250 0.242 1.00 0.00 C ATOM 585 SG CYS A 40 -2.990 -0.980 0.438 1.00 0.00 S ATOM 0 H CYS A 40 -6.329 1.603 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.881 -0.115 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.867 1.210 -0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.819 0.378 1.200 1.00 0.00 H new ATOM 590 N VAL A 41 -5.721 -2.396 -1.507 1.00 0.00 N ATOM 591 CA VAL A 41 -6.204 -3.770 -1.407 1.00 0.00 C ATOM 592 C VAL A 41 -5.197 -4.699 -2.068 1.00 0.00 C ATOM 593 O VAL A 41 -4.835 -4.498 -3.225 1.00 0.00 O ATOM 594 CB VAL A 41 -7.579 -3.962 -2.100 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.049 -5.402 -1.967 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.628 -3.017 -1.536 1.00 0.00 C ATOM 0 H VAL A 41 -5.208 -2.199 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.323 -4.000 -0.348 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.447 -3.727 -3.156 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.015 -5.516 -2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.322 -6.067 -2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.147 -5.657 -0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.577 -3.181 -2.046 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.752 -3.205 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.308 -1.986 -1.688 1.00 0.00 H new ATOM 606 N CYS A 42 -4.749 -5.706 -1.340 1.00 0.00 N ATOM 607 CA CYS A 42 -3.779 -6.655 -1.866 1.00 0.00 C ATOM 608 C CYS A 42 -4.387 -7.505 -2.974 1.00 0.00 C ATOM 609 O CYS A 42 -5.542 -7.929 -2.887 1.00 0.00 O ATOM 610 CB CYS A 42 -3.238 -7.532 -0.740 1.00 0.00 C ATOM 611 SG CYS A 42 -2.261 -6.609 0.487 1.00 0.00 S ATOM 0 H CYS A 42 -5.041 -5.890 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.950 -6.095 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.072 -8.020 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.619 -8.320 -1.168 1.00 0.00 H new ATOM 616 N ARG A 43 -3.609 -7.741 -4.020 1.00 0.00 N ATOM 617 CA ARG A 43 -4.064 -8.524 -5.151 1.00 0.00 C ATOM 618 C ARG A 43 -2.908 -9.330 -5.740 1.00 0.00 C ATOM 619 O ARG A 43 -1.737 -8.957 -5.509 1.00 0.00 O ATOM 620 CB ARG A 43 -4.668 -7.605 -6.222 1.00 0.00 C ATOM 621 CG ARG A 43 -3.664 -6.676 -6.883 1.00 0.00 C ATOM 622 CD ARG A 43 -4.227 -6.078 -8.161 1.00 0.00 C ATOM 623 NE ARG A 43 -4.565 -7.111 -9.143 1.00 0.00 N ATOM 624 CZ ARG A 43 -5.118 -6.864 -10.328 1.00 0.00 C ATOM 625 NH1 ARG A 43 -5.394 -5.617 -10.690 1.00 0.00 N ATOM 626 NH2 ARG A 43 -5.397 -7.868 -11.152 1.00 0.00 N ATOM 627 OXT ARG A 43 -3.177 -10.334 -6.431 1.00 0.00 O ATOM 0 H ARG A 43 -2.653 -7.397 -4.105 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.832 -9.217 -4.808 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.137 -8.220 -6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.457 -7.005 -5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.395 -5.877 -6.192 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.750 -7.225 -7.107 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.117 -5.494 -7.927 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.499 -5.391 -8.592 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.364 -8.082 -8.903 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.182 -4.844 -10.059 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.818 -5.432 -11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.187 -8.827 -10.876 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.821 -7.679 -12.060 1.00 0.00 H new