USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 373 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 28 TYR OH : rot 150:sc=-0.00151 USER MOD Single : A 31 THR OG1 : rot 74:sc= 1.17 USER MOD Single : A 35 GLN : amide:sc= -2.24 K(o=-2.2,f=-0.55) USER MOD Single : A 37 MET CE :methyl -171:sc= -5.46! (180deg=-5.61!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -1.5 K(o=-1.5,f=-2.3!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.143 K(o=-0.14,f=-0.79) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 30:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 250 N ARG A 19 -11.500 -3.995 5.986 1.00 0.00 N ATOM 251 CA ARG A 19 -11.502 -5.282 5.301 1.00 0.00 C ATOM 252 C ARG A 19 -10.496 -5.289 4.154 1.00 0.00 C ATOM 253 O ARG A 19 -9.773 -6.265 3.955 1.00 0.00 O ATOM 254 CB ARG A 19 -12.901 -5.598 4.768 1.00 0.00 C ATOM 255 CG ARG A 19 -13.925 -5.857 5.861 1.00 0.00 C ATOM 256 CD ARG A 19 -13.826 -7.279 6.392 1.00 0.00 C ATOM 257 NE ARG A 19 -14.939 -7.612 7.276 1.00 0.00 N ATOM 258 CZ ARG A 19 -15.001 -8.729 7.992 1.00 0.00 C ATOM 259 NH1 ARG A 19 -14.017 -9.616 7.927 1.00 0.00 N ATOM 260 NH2 ARG A 19 -16.047 -8.961 8.773 1.00 0.00 N ATOM 0 HA ARG A 19 -11.213 -6.048 6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.242 -4.766 4.152 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.845 -6.473 4.120 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.773 -5.151 6.678 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.928 -5.682 5.471 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.806 -7.978 5.556 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.886 -7.400 6.931 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.712 -6.950 7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.211 -9.441 7.327 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.066 -10.473 8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.806 -8.281 8.825 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.093 -9.819 9.322 1.00 0.00 H new ATOM 274 N ARG A 20 -10.455 -4.193 3.403 1.00 0.00 N ATOM 275 CA ARG A 20 -9.539 -4.073 2.275 1.00 0.00 C ATOM 276 C ARG A 20 -8.100 -4.325 2.714 1.00 0.00 C ATOM 277 O ARG A 20 -7.307 -4.908 1.974 1.00 0.00 O ATOM 278 CB ARG A 20 -9.655 -2.685 1.642 1.00 0.00 C ATOM 279 CG ARG A 20 -10.997 -2.430 0.976 1.00 0.00 C ATOM 280 CD ARG A 20 -11.179 -0.959 0.635 1.00 0.00 C ATOM 281 NE ARG A 20 -12.584 -0.562 0.655 1.00 0.00 N ATOM 282 CZ ARG A 20 -13.449 -0.872 -0.305 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.054 -1.579 -1.354 1.00 0.00 N ATOM 284 NH2 ARG A 20 -14.712 -0.474 -0.215 1.00 0.00 N ATOM 0 H ARG A 20 -11.046 -3.375 3.555 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.812 -4.826 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.491 -1.930 2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.863 -2.565 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.073 -3.027 0.067 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.800 -2.753 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.620 -0.350 1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.761 -0.761 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.920 -0.017 1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.084 -1.887 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.720 -1.816 -2.090 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.019 0.070 0.591 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.376 -0.712 -0.952 1.00 0.00 H new ATOM 298 N ILE A 21 -7.770 -3.882 3.923 1.00 0.00 N ATOM 299 CA ILE A 21 -6.427 -4.061 4.461 1.00 0.00 C ATOM 300 C ILE A 21 -6.161 -5.523 4.804 1.00 0.00 C ATOM 301 O ILE A 21 -5.125 -6.077 4.439 1.00 0.00 O ATOM 302 CB ILE A 21 -6.205 -3.201 5.719 1.00 0.00 C ATOM 303 CG1 ILE A 21 -6.425 -1.721 5.398 1.00 0.00 C ATOM 304 CG2 ILE A 21 -4.807 -3.426 6.275 1.00 0.00 C ATOM 305 CD1 ILE A 21 -6.493 -0.840 6.626 1.00 0.00 C ATOM 0 H ILE A 21 -8.414 -3.397 4.548 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.732 -3.741 3.685 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.929 -3.500 6.477 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.616 -1.373 4.755 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.350 -1.614 4.832 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.666 -2.811 7.164 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.685 -4.477 6.537 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.068 -3.151 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.650 0.195 6.323 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.319 -1.162 7.260 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.558 -0.917 7.181 1.00 0.00 H new ATOM 317 N GLU A 22 -7.106 -6.141 5.506 1.00 0.00 N ATOM 318 CA GLU A 22 -6.974 -7.539 5.897 1.00 0.00 C ATOM 319 C GLU A 22 -6.656 -8.415 4.689 1.00 0.00 C ATOM 320 O GLU A 22 -5.605 -9.053 4.630 1.00 0.00 O ATOM 321 CB GLU A 22 -8.259 -8.027 6.570 1.00 0.00 C ATOM 322 CG GLU A 22 -8.353 -7.659 8.042 1.00 0.00 C ATOM 323 CD GLU A 22 -7.527 -8.573 8.926 1.00 0.00 C ATOM 324 OE1 GLU A 22 -6.567 -9.186 8.414 1.00 0.00 O ATOM 325 OE2 GLU A 22 -7.841 -8.675 10.130 1.00 0.00 O ATOM 0 H GLU A 22 -7.970 -5.696 5.815 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.149 -7.614 6.606 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.117 -7.608 6.044 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -8.323 -9.111 6.470 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.019 -6.630 8.177 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.396 -7.700 8.357 1.00 0.00 H new ATOM 332 N VAL A 23 -7.572 -8.440 3.726 1.00 0.00 N ATOM 333 CA VAL A 23 -7.391 -9.236 2.518 1.00 0.00 C ATOM 334 C VAL A 23 -6.045 -8.943 1.864 1.00 0.00 C ATOM 335 O VAL A 23 -5.312 -9.859 1.493 1.00 0.00 O ATOM 336 CB VAL A 23 -8.514 -8.972 1.498 1.00 0.00 C ATOM 337 CG1 VAL A 23 -8.301 -9.803 0.242 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.873 -9.262 2.115 1.00 0.00 C ATOM 0 H VAL A 23 -8.447 -7.918 3.759 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.425 -10.283 2.820 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.486 -7.919 1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.104 -9.603 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.344 -9.541 -0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.301 -10.862 0.502 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.655 -9.070 1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.916 -10.306 2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.024 -8.618 2.982 1.00 0.00 H new ATOM 348 N ALA A 24 -5.727 -7.660 1.727 1.00 0.00 N ATOM 349 CA ALA A 24 -4.469 -7.246 1.120 1.00 0.00 C ATOM 350 C ALA A 24 -3.279 -7.853 1.854 1.00 0.00 C ATOM 351 O ALA A 24 -2.406 -8.470 1.241 1.00 0.00 O ATOM 352 CB ALA A 24 -4.364 -5.728 1.105 1.00 0.00 C ATOM 0 H ALA A 24 -6.324 -6.890 2.028 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.453 -7.610 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.419 -5.433 0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.191 -5.312 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.407 -5.350 2.127 1.00 0.00 H new ATOM 358 N LEU A 25 -3.248 -7.674 3.170 1.00 0.00 N ATOM 359 CA LEU A 25 -2.164 -8.205 3.990 1.00 0.00 C ATOM 360 C LEU A 25 -1.986 -9.702 3.755 1.00 0.00 C ATOM 361 O LEU A 25 -0.885 -10.167 3.462 1.00 0.00 O ATOM 362 CB LEU A 25 -2.440 -7.938 5.470 1.00 0.00 C ATOM 363 CG LEU A 25 -2.013 -6.567 5.996 1.00 0.00 C ATOM 364 CD1 LEU A 25 -2.391 -6.416 7.462 1.00 0.00 C ATOM 365 CD2 LEU A 25 -0.517 -6.364 5.806 1.00 0.00 C ATOM 0 H LEU A 25 -3.961 -7.165 3.692 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.242 -7.699 3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.509 -8.056 5.647 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.934 -8.704 6.057 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.538 -5.801 5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.079 -5.434 7.819 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.471 -6.516 7.571 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.894 -7.190 8.047 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.232 -5.383 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.027 -7.136 6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.273 -6.427 4.746 1.00 0.00 H new ATOM 377 N ILE A 26 -3.077 -10.449 3.884 1.00 0.00 N ATOM 378 CA ILE A 26 -3.042 -11.892 3.683 1.00 0.00 C ATOM 379 C ILE A 26 -2.419 -12.244 2.337 1.00 0.00 C ATOM 380 O ILE A 26 -1.407 -12.942 2.275 1.00 0.00 O ATOM 381 CB ILE A 26 -4.453 -12.506 3.759 1.00 0.00 C ATOM 382 CG1 ILE A 26 -5.094 -12.198 5.114 1.00 0.00 C ATOM 383 CG2 ILE A 26 -4.391 -14.008 3.525 1.00 0.00 C ATOM 384 CD1 ILE A 26 -6.598 -12.365 5.123 1.00 0.00 C ATOM 0 H ILE A 26 -3.996 -10.079 4.127 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.430 -12.307 4.484 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.069 -12.062 2.977 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.659 -12.852 5.870 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.848 -11.175 5.399 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.396 -14.427 3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.971 -14.206 2.539 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.762 -14.469 4.286 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.984 -12.130 6.115 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.043 -11.691 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.851 -13.394 4.869 1.00 0.00 H new ATOM 396 N GLU A 27 -3.029 -11.756 1.262 1.00 0.00 N ATOM 397 CA GLU A 27 -2.533 -12.019 -0.084 1.00 0.00 C ATOM 398 C GLU A 27 -1.050 -11.674 -0.193 1.00 0.00 C ATOM 399 O GLU A 27 -0.274 -12.410 -0.802 1.00 0.00 O ATOM 400 CB GLU A 27 -3.332 -11.216 -1.112 1.00 0.00 C ATOM 401 CG GLU A 27 -4.711 -11.789 -1.393 1.00 0.00 C ATOM 402 CD GLU A 27 -4.669 -12.974 -2.339 1.00 0.00 C ATOM 403 OE1 GLU A 27 -3.609 -13.203 -2.958 1.00 0.00 O ATOM 404 OE2 GLU A 27 -5.697 -13.673 -2.459 1.00 0.00 O ATOM 0 H GLU A 27 -3.868 -11.176 1.297 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.658 -13.082 -0.289 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.439 -10.191 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.769 -11.173 -2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.171 -12.095 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.344 -11.011 -1.820 1.00 0.00 H new ATOM 411 N TYR A 28 -0.666 -10.549 0.400 1.00 0.00 N ATOM 412 CA TYR A 28 0.722 -10.104 0.366 1.00 0.00 C ATOM 413 C TYR A 28 1.636 -11.117 1.048 1.00 0.00 C ATOM 414 O TYR A 28 2.620 -11.574 0.465 1.00 0.00 O ATOM 415 CB TYR A 28 0.859 -8.740 1.045 1.00 0.00 C ATOM 416 CG TYR A 28 2.128 -8.004 0.678 1.00 0.00 C ATOM 417 CD1 TYR A 28 2.539 -7.907 -0.646 1.00 0.00 C ATOM 418 CD2 TYR A 28 2.914 -7.406 1.654 1.00 0.00 C ATOM 419 CE1 TYR A 28 3.698 -7.237 -0.986 1.00 0.00 C ATOM 420 CE2 TYR A 28 4.074 -6.732 1.323 1.00 0.00 C ATOM 421 CZ TYR A 28 4.462 -6.651 0.001 1.00 0.00 C ATOM 422 OH TYR A 28 5.616 -5.981 -0.334 1.00 0.00 O ATOM 0 H TYR A 28 -1.296 -9.929 0.910 1.00 0.00 H new ATOM 0 HA TYR A 28 1.023 -10.015 -0.678 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.001 -8.123 0.778 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.828 -8.877 2.126 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.942 -8.363 -1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.614 -7.469 2.689 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.004 -7.172 -2.020 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.673 -6.271 2.094 1.00 0.00 H new ATOM 0 HH TYR A 28 5.775 -5.261 0.311 1.00 0.00 H new ATOM 432 N ARG A 29 1.303 -11.465 2.287 1.00 0.00 N ATOM 433 CA ARG A 29 2.093 -12.424 3.050 1.00 0.00 C ATOM 434 C ARG A 29 2.318 -13.703 2.248 1.00 0.00 C ATOM 435 O ARG A 29 3.451 -14.155 2.088 1.00 0.00 O ATOM 436 CB ARG A 29 1.397 -12.753 4.371 1.00 0.00 C ATOM 437 CG ARG A 29 1.841 -11.874 5.529 1.00 0.00 C ATOM 438 CD ARG A 29 1.417 -12.459 6.867 1.00 0.00 C ATOM 439 NE ARG A 29 2.433 -13.349 7.422 1.00 0.00 N ATOM 440 CZ ARG A 29 2.503 -13.673 8.708 1.00 0.00 C ATOM 441 NH1 ARG A 29 1.621 -13.182 9.568 1.00 0.00 N ATOM 442 NH2 ARG A 29 3.456 -14.490 9.137 1.00 0.00 N ATOM 0 H ARG A 29 0.492 -11.097 2.784 1.00 0.00 H new ATOM 0 HA ARG A 29 3.063 -11.973 3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.320 -12.650 4.240 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.589 -13.796 4.623 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.925 -11.761 5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.415 -10.877 5.415 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.221 -11.650 7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.483 -13.007 6.743 1.00 0.00 H new ATOM 0 HE ARG A 29 3.127 -13.743 6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.886 -12.554 9.242 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.677 -13.433 10.555 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.136 -14.870 8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.509 -14.738 10.125 1.00 0.00 H new ATOM 456 N GLU A 30 1.230 -14.281 1.748 1.00 0.00 N ATOM 457 CA GLU A 30 1.309 -15.508 0.965 1.00 0.00 C ATOM 458 C GLU A 30 2.240 -15.331 -0.231 1.00 0.00 C ATOM 459 O GLU A 30 3.127 -16.152 -0.470 1.00 0.00 O ATOM 460 CB GLU A 30 -0.083 -15.924 0.484 1.00 0.00 C ATOM 461 CG GLU A 30 -0.997 -16.396 1.602 1.00 0.00 C ATOM 462 CD GLU A 30 -0.638 -17.782 2.102 1.00 0.00 C ATOM 463 OE1 GLU A 30 -0.359 -18.662 1.262 1.00 0.00 O ATOM 464 OE2 GLU A 30 -0.637 -17.985 3.335 1.00 0.00 O ATOM 0 H GLU A 30 0.284 -13.919 1.871 1.00 0.00 H new ATOM 0 HA GLU A 30 1.713 -16.292 1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.550 -15.080 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.019 -16.722 -0.252 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.946 -15.690 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.028 -16.397 1.248 1.00 0.00 H new ATOM 471 N THR A 31 2.032 -14.253 -0.982 1.00 0.00 N ATOM 472 CA THR A 31 2.850 -13.968 -2.154 1.00 0.00 C ATOM 473 C THR A 31 4.329 -13.908 -1.790 1.00 0.00 C ATOM 474 O THR A 31 5.186 -14.348 -2.558 1.00 0.00 O ATOM 475 CB THR A 31 2.441 -12.638 -2.815 1.00 0.00 C ATOM 476 OG1 THR A 31 1.065 -12.690 -3.208 1.00 0.00 O ATOM 477 CG2 THR A 31 3.310 -12.348 -4.029 1.00 0.00 C ATOM 0 H THR A 31 1.303 -13.563 -0.799 1.00 0.00 H new ATOM 0 HA THR A 31 2.685 -14.782 -2.860 1.00 0.00 H new ATOM 0 HB THR A 31 2.581 -11.838 -2.088 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.495 -12.616 -2.414 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.003 -11.404 -4.479 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.354 -12.281 -3.722 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.197 -13.151 -4.757 1.00 0.00 H new ATOM 485 N LEU A 32 4.623 -13.362 -0.616 1.00 0.00 N ATOM 486 CA LEU A 32 6.001 -13.246 -0.150 1.00 0.00 C ATOM 487 C LEU A 32 6.595 -14.620 0.142 1.00 0.00 C ATOM 488 O LEU A 32 7.708 -14.928 -0.285 1.00 0.00 O ATOM 489 CB LEU A 32 6.063 -12.374 1.106 1.00 0.00 C ATOM 490 CG LEU A 32 5.782 -10.885 0.903 1.00 0.00 C ATOM 491 CD1 LEU A 32 5.920 -10.132 2.218 1.00 0.00 C ATOM 492 CD2 LEU A 32 6.717 -10.303 -0.147 1.00 0.00 C ATOM 0 H LEU A 32 3.926 -12.993 0.031 1.00 0.00 H new ATOM 0 HA LEU A 32 6.588 -12.778 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.347 -12.763 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.053 -12.479 1.549 1.00 0.00 H new ATOM 0 HG LEU A 32 4.757 -10.774 0.549 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.716 -9.074 2.054 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.209 -10.531 2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.933 -10.252 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.502 -9.242 -0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.750 -10.427 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.569 -10.823 -1.094 1.00 0.00 H new ATOM 504 N GLU A 33 5.845 -15.442 0.869 1.00 0.00 N ATOM 505 CA GLU A 33 6.299 -16.783 1.216 1.00 0.00 C ATOM 506 C GLU A 33 6.559 -17.611 -0.040 1.00 0.00 C ATOM 507 O GLU A 33 7.501 -18.401 -0.090 1.00 0.00 O ATOM 508 CB GLU A 33 5.262 -17.484 2.096 1.00 0.00 C ATOM 509 CG GLU A 33 5.090 -16.841 3.462 1.00 0.00 C ATOM 510 CD GLU A 33 3.918 -17.417 4.234 1.00 0.00 C ATOM 511 OE1 GLU A 33 2.768 -17.256 3.774 1.00 0.00 O ATOM 512 OE2 GLU A 33 4.152 -18.028 5.297 1.00 0.00 O ATOM 0 H GLU A 33 4.921 -15.203 1.229 1.00 0.00 H new ATOM 0 HA GLU A 33 7.233 -16.691 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.302 -17.485 1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 33 5.554 -18.526 2.228 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.004 -16.976 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.947 -15.767 3.339 1.00 0.00 H new ATOM 519 N GLU A 34 5.715 -17.424 -1.050 1.00 0.00 N ATOM 520 CA GLU A 34 5.853 -18.154 -2.305 1.00 0.00 C ATOM 521 C GLU A 34 6.905 -17.504 -3.200 1.00 0.00 C ATOM 522 O GLU A 34 7.491 -18.159 -4.061 1.00 0.00 O ATOM 523 CB GLU A 34 4.511 -18.213 -3.037 1.00 0.00 C ATOM 524 CG GLU A 34 3.489 -19.114 -2.363 1.00 0.00 C ATOM 525 CD GLU A 34 2.146 -19.100 -3.066 1.00 0.00 C ATOM 526 OE1 GLU A 34 2.030 -18.424 -4.110 1.00 0.00 O ATOM 527 OE2 GLU A 34 1.211 -19.764 -2.572 1.00 0.00 O ATOM 0 H GLU A 34 4.929 -16.774 -1.024 1.00 0.00 H new ATOM 0 HA GLU A 34 6.176 -19.169 -2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.102 -17.205 -3.110 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.677 -18.564 -4.055 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.871 -20.135 -2.337 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.357 -18.797 -1.329 1.00 0.00 H new ATOM 534 N GLN A 35 7.137 -16.213 -2.988 1.00 0.00 N ATOM 535 CA GLN A 35 8.116 -15.474 -3.777 1.00 0.00 C ATOM 536 C GLN A 35 9.536 -15.901 -3.420 1.00 0.00 C ATOM 537 O GLN A 35 10.496 -15.521 -4.089 1.00 0.00 O ATOM 538 CB GLN A 35 7.952 -13.970 -3.553 1.00 0.00 C ATOM 539 CG GLN A 35 7.159 -13.275 -4.648 1.00 0.00 C ATOM 540 CD GLN A 35 7.189 -11.764 -4.522 1.00 0.00 C ATOM 541 OE1 GLN A 35 7.884 -11.081 -5.273 1.00 0.00 O ATOM 542 NE2 GLN A 35 6.432 -11.235 -3.568 1.00 0.00 N ATOM 0 H GLN A 35 6.661 -15.657 -2.277 1.00 0.00 H new ATOM 0 HA GLN A 35 7.942 -15.699 -4.829 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.456 -13.805 -2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.939 -13.512 -3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 35 7.560 -13.563 -5.620 1.00 0.00 H new ATOM 0 HG3 GLN A 35 6.125 -13.618 -4.616 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.871 -11.840 -2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.411 -10.224 -3.435 1.00 0.00 H new ATOM 551 N GLY A 36 9.662 -16.694 -2.359 1.00 0.00 N ATOM 552 CA GLY A 36 10.968 -17.159 -1.932 1.00 0.00 C ATOM 553 C GLY A 36 11.333 -16.667 -0.545 1.00 0.00 C ATOM 554 O GLY A 36 12.280 -17.162 0.067 1.00 0.00 O ATOM 0 H GLY A 36 8.883 -17.022 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.984 -18.249 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.721 -16.822 -2.644 1.00 0.00 H new ATOM 558 N MET A 37 10.582 -15.689 -0.049 1.00 0.00 N ATOM 559 CA MET A 37 10.833 -15.129 1.274 1.00 0.00 C ATOM 560 C MET A 37 10.781 -16.216 2.343 1.00 0.00 C ATOM 561 O MET A 37 9.711 -16.734 2.665 1.00 0.00 O ATOM 562 CB MET A 37 9.811 -14.036 1.591 1.00 0.00 C ATOM 563 CG MET A 37 9.748 -12.940 0.540 1.00 0.00 C ATOM 564 SD MET A 37 10.679 -11.470 1.013 1.00 0.00 S ATOM 565 CE MET A 37 9.601 -10.775 2.264 1.00 0.00 C ATOM 0 H MET A 37 9.795 -15.268 -0.543 1.00 0.00 H new ATOM 0 HA MET A 37 11.832 -14.693 1.273 1.00 0.00 H new ATOM 0 HB2 MET A 37 8.825 -14.490 1.690 1.00 0.00 H new ATOM 0 HB3 MET A 37 10.055 -13.590 2.555 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.137 -13.324 -0.403 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.707 -12.666 0.368 1.00 0.00 H new ATOM 0 HE1 MET A 37 9.956 -9.782 2.540 1.00 0.00 H new ATOM 0 HE2 MET A 37 8.587 -10.701 1.870 1.00 0.00 H new ATOM 0 HE3 MET A 37 9.603 -11.418 3.144 1.00 0.00 H new ATOM 575 N LYS A 38 11.942 -16.559 2.889 1.00 0.00 N ATOM 576 CA LYS A 38 12.030 -17.584 3.923 1.00 0.00 C ATOM 577 C LYS A 38 12.629 -17.014 5.205 1.00 0.00 C ATOM 578 O LYS A 38 13.377 -17.694 5.906 1.00 0.00 O ATOM 579 CB LYS A 38 12.874 -18.762 3.432 1.00 0.00 C ATOM 580 CG LYS A 38 14.267 -18.364 2.977 1.00 0.00 C ATOM 581 CD LYS A 38 15.266 -19.489 3.192 1.00 0.00 C ATOM 582 CE LYS A 38 15.224 -20.497 2.054 1.00 0.00 C ATOM 583 NZ LYS A 38 15.694 -21.842 2.487 1.00 0.00 N ATOM 0 H LYS A 38 12.837 -16.142 2.633 1.00 0.00 H new ATOM 0 HA LYS A 38 11.021 -17.934 4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.959 -19.496 4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.356 -19.250 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.243 -18.094 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.591 -17.479 3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.271 -19.074 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.051 -19.993 4.134 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.205 -20.573 1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.845 -20.142 1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.650 -22.500 1.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.675 -21.774 2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.086 -22.192 3.255 1.00 0.00 H new ATOM 597 N ASN A 39 12.295 -15.763 5.504 1.00 0.00 N ATOM 598 CA ASN A 39 12.800 -15.103 6.702 1.00 0.00 C ATOM 599 C ASN A 39 11.725 -14.222 7.332 1.00 0.00 C ATOM 600 O ASN A 39 10.881 -13.644 6.647 1.00 0.00 O ATOM 601 CB ASN A 39 14.032 -14.261 6.365 1.00 0.00 C ATOM 602 CG ASN A 39 15.254 -14.681 7.160 1.00 0.00 C ATOM 603 OD1 ASN A 39 15.389 -15.842 7.545 1.00 0.00 O ATOM 604 ND2 ASN A 39 16.151 -13.734 7.408 1.00 0.00 N ATOM 0 H ASN A 39 11.677 -15.186 4.933 1.00 0.00 H new ATOM 0 HA ASN A 39 13.080 -15.874 7.420 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.247 -14.347 5.300 1.00 0.00 H new ATOM 0 HB3 ASN A 39 13.816 -13.211 6.563 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.994 -13.956 7.938 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.997 -12.784 7.069 1.00 0.00 H new ATOM 611 N PRO A 40 11.757 -14.114 8.669 1.00 0.00 N ATOM 612 CA PRO A 40 10.793 -13.304 9.420 1.00 0.00 C ATOM 613 C PRO A 40 10.994 -11.809 9.198 1.00 0.00 C ATOM 614 O PRO A 40 10.043 -11.082 8.915 1.00 0.00 O ATOM 615 CB PRO A 40 11.083 -13.671 10.878 1.00 0.00 C ATOM 616 CG PRO A 40 12.504 -14.117 10.881 1.00 0.00 C ATOM 617 CD PRO A 40 12.735 -14.775 9.549 1.00 0.00 C ATOM 0 HA PRO A 40 9.766 -13.502 9.111 1.00 0.00 H new ATOM 0 HB2 PRO A 40 10.935 -12.816 11.538 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.419 -14.462 11.227 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.178 -13.272 11.021 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.693 -14.813 11.698 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.756 -14.626 9.199 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.569 -15.851 9.598 1.00 0.00 H new ATOM 625 N GLU A 41 12.238 -11.358 9.326 1.00 0.00 N ATOM 626 CA GLU A 41 12.562 -9.949 9.138 1.00 0.00 C ATOM 627 C GLU A 41 12.067 -9.452 7.783 1.00 0.00 C ATOM 628 O GLU A 41 11.450 -8.392 7.687 1.00 0.00 O ATOM 629 CB GLU A 41 14.072 -9.730 9.253 1.00 0.00 C ATOM 630 CG GLU A 41 14.890 -10.644 8.356 1.00 0.00 C ATOM 631 CD GLU A 41 16.377 -10.558 8.635 1.00 0.00 C ATOM 632 OE1 GLU A 41 16.961 -9.476 8.417 1.00 0.00 O ATOM 633 OE2 GLU A 41 16.958 -11.574 9.072 1.00 0.00 O ATOM 0 H GLU A 41 13.037 -11.948 9.559 1.00 0.00 H new ATOM 0 HA GLU A 41 12.059 -9.380 9.920 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.300 -8.693 9.006 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.375 -9.885 10.288 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.558 -11.673 8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 41 14.704 -10.385 7.314 1.00 0.00 H new ATOM 640 N GLU A 42 12.342 -10.227 6.739 1.00 0.00 N ATOM 641 CA GLU A 42 11.926 -9.866 5.389 1.00 0.00 C ATOM 642 C GLU A 42 10.410 -9.704 5.312 1.00 0.00 C ATOM 643 O GLU A 42 9.904 -8.609 5.063 1.00 0.00 O ATOM 644 CB GLU A 42 12.388 -10.926 4.387 1.00 0.00 C ATOM 645 CG GLU A 42 13.062 -10.346 3.155 1.00 0.00 C ATOM 646 CD GLU A 42 14.481 -9.885 3.429 1.00 0.00 C ATOM 647 OE1 GLU A 42 15.100 -10.406 4.380 1.00 0.00 O ATOM 648 OE2 GLU A 42 14.971 -9.003 2.694 1.00 0.00 O ATOM 0 H GLU A 42 12.851 -11.109 6.802 1.00 0.00 H new ATOM 0 HA GLU A 42 12.390 -8.912 5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.080 -11.606 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.528 -11.519 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 42 13.074 -11.097 2.365 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.475 -9.505 2.787 1.00 0.00 H new ATOM 655 N ILE A 43 9.692 -10.801 5.528 1.00 0.00 N ATOM 656 CA ILE A 43 8.236 -10.781 5.483 1.00 0.00 C ATOM 657 C ILE A 43 7.674 -9.675 6.370 1.00 0.00 C ATOM 658 O ILE A 43 6.892 -8.840 5.917 1.00 0.00 O ATOM 659 CB ILE A 43 7.641 -12.131 5.926 1.00 0.00 C ATOM 660 CG1 ILE A 43 8.156 -13.259 5.029 1.00 0.00 C ATOM 661 CG2 ILE A 43 6.120 -12.075 5.895 1.00 0.00 C ATOM 662 CD1 ILE A 43 7.622 -14.623 5.407 1.00 0.00 C ATOM 0 H ILE A 43 10.095 -11.715 5.736 1.00 0.00 H new ATOM 0 HA ILE A 43 7.954 -10.591 4.447 1.00 0.00 H new ATOM 0 HB ILE A 43 7.957 -12.333 6.949 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.883 -13.044 3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.245 -13.279 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.714 -13.036 6.211 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.771 -11.294 6.571 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.785 -11.855 4.882 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.029 -15.374 4.729 1.00 0.00 H new ATOM 0 HD12 ILE A 43 7.918 -14.859 6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.534 -14.621 5.335 1.00 0.00 H new ATOM 674 N GLU A 44 8.079 -9.676 7.636 1.00 0.00 N ATOM 675 CA GLU A 44 7.616 -8.672 8.587 1.00 0.00 C ATOM 676 C GLU A 44 7.871 -7.264 8.057 1.00 0.00 C ATOM 677 O GLU A 44 7.040 -6.369 8.216 1.00 0.00 O ATOM 678 CB GLU A 44 8.313 -8.855 9.936 1.00 0.00 C ATOM 679 CG GLU A 44 7.921 -10.135 10.655 1.00 0.00 C ATOM 680 CD GLU A 44 6.629 -9.993 11.436 1.00 0.00 C ATOM 681 OE1 GLU A 44 6.608 -9.210 12.409 1.00 0.00 O ATOM 682 OE2 GLU A 44 5.641 -10.665 11.076 1.00 0.00 O ATOM 0 H GLU A 44 8.726 -10.360 8.027 1.00 0.00 H new ATOM 0 HA GLU A 44 6.542 -8.803 8.721 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.392 -8.851 9.781 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.079 -8.003 10.575 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.814 -10.939 9.926 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.722 -10.425 11.335 1.00 0.00 H new ATOM 689 N ARG A 45 9.027 -7.075 7.428 1.00 0.00 N ATOM 690 CA ARG A 45 9.393 -5.776 6.876 1.00 0.00 C ATOM 691 C ARG A 45 8.399 -5.341 5.804 1.00 0.00 C ATOM 692 O ARG A 45 7.738 -4.310 5.935 1.00 0.00 O ATOM 693 CB ARG A 45 10.804 -5.827 6.288 1.00 0.00 C ATOM 694 CG ARG A 45 11.288 -4.491 5.749 1.00 0.00 C ATOM 695 CD ARG A 45 12.776 -4.296 5.995 1.00 0.00 C ATOM 696 NE ARG A 45 13.106 -2.903 6.280 1.00 0.00 N ATOM 697 CZ ARG A 45 13.033 -1.931 5.377 1.00 0.00 C ATOM 698 NH1 ARG A 45 12.642 -2.200 4.139 1.00 0.00 N ATOM 699 NH2 ARG A 45 13.350 -0.687 5.713 1.00 0.00 N ATOM 0 H ARG A 45 9.726 -7.805 7.288 1.00 0.00 H new ATOM 0 HA ARG A 45 9.370 -5.046 7.685 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.496 -6.172 7.056 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.827 -6.563 5.485 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.085 -4.434 4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.731 -3.683 6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.090 -4.921 6.831 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.335 -4.629 5.120 1.00 0.00 H new ATOM 0 HE ARG A 45 13.409 -2.663 7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.396 -3.155 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.587 -1.452 3.448 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.650 -0.477 6.665 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.294 0.059 5.019 1.00 0.00 H new ATOM 713 N LYS A 46 8.297 -6.133 4.742 1.00 0.00 N ATOM 714 CA LYS A 46 7.384 -5.832 3.646 1.00 0.00 C ATOM 715 C LYS A 46 5.954 -5.683 4.155 1.00 0.00 C ATOM 716 O LYS A 46 5.303 -4.665 3.920 1.00 0.00 O ATOM 717 CB LYS A 46 7.447 -6.933 2.585 1.00 0.00 C ATOM 718 CG LYS A 46 8.768 -6.981 1.836 1.00 0.00 C ATOM 719 CD LYS A 46 8.655 -7.795 0.558 1.00 0.00 C ATOM 720 CE LYS A 46 9.825 -7.531 -0.377 1.00 0.00 C ATOM 721 NZ LYS A 46 9.660 -6.254 -1.125 1.00 0.00 N ATOM 0 H LYS A 46 8.836 -6.990 4.617 1.00 0.00 H new ATOM 0 HA LYS A 46 7.692 -4.887 3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.275 -7.897 3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.638 -6.783 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.088 -5.967 1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.536 -7.414 2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.617 -8.856 0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.721 -7.551 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.750 -7.498 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.919 -8.356 -1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.478 -6.110 -1.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.791 -6.295 -1.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.596 -5.463 -0.452 1.00 0.00 H new ATOM 735 N VAL A 47 5.470 -6.705 4.854 1.00 0.00 N ATOM 736 CA VAL A 47 4.118 -6.686 5.399 1.00 0.00 C ATOM 737 C VAL A 47 3.868 -5.418 6.208 1.00 0.00 C ATOM 738 O VAL A 47 2.886 -4.712 5.985 1.00 0.00 O ATOM 739 CB VAL A 47 3.856 -7.913 6.293 1.00 0.00 C ATOM 740 CG1 VAL A 47 2.460 -7.847 6.894 1.00 0.00 C ATOM 741 CG2 VAL A 47 4.045 -9.198 5.503 1.00 0.00 C ATOM 0 H VAL A 47 5.994 -7.556 5.056 1.00 0.00 H new ATOM 0 HA VAL A 47 3.435 -6.711 4.550 1.00 0.00 H new ATOM 0 HB VAL A 47 4.578 -7.907 7.110 1.00 0.00 H new ATOM 0 HG11 VAL A 47 2.293 -8.722 7.522 1.00 0.00 H new ATOM 0 HG12 VAL A 47 2.366 -6.944 7.497 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.720 -7.828 6.094 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.856 -10.054 6.150 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.348 -9.216 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.067 -9.247 5.126 1.00 0.00 H new ATOM 751 N GLU A 48 4.765 -5.136 7.147 1.00 0.00 N ATOM 752 CA GLU A 48 4.641 -3.953 7.990 1.00 0.00 C ATOM 753 C GLU A 48 4.457 -2.698 7.141 1.00 0.00 C ATOM 754 O GLU A 48 3.511 -1.935 7.340 1.00 0.00 O ATOM 755 CB GLU A 48 5.876 -3.802 8.881 1.00 0.00 C ATOM 756 CG GLU A 48 5.796 -2.626 9.839 1.00 0.00 C ATOM 757 CD GLU A 48 7.109 -2.359 10.548 1.00 0.00 C ATOM 758 OE1 GLU A 48 8.151 -2.863 10.077 1.00 0.00 O ATOM 759 OE2 GLU A 48 7.096 -1.647 11.573 1.00 0.00 O ATOM 0 H GLU A 48 5.585 -5.710 7.343 1.00 0.00 H new ATOM 0 HA GLU A 48 3.760 -4.078 8.620 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.014 -4.718 9.455 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.757 -3.686 8.250 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.497 -1.734 9.289 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.020 -2.818 10.580 1.00 0.00 H new ATOM 766 N ILE A 49 5.368 -2.491 6.196 1.00 0.00 N ATOM 767 CA ILE A 49 5.306 -1.330 5.317 1.00 0.00 C ATOM 768 C ILE A 49 3.968 -1.262 4.589 1.00 0.00 C ATOM 769 O ILE A 49 3.302 -0.228 4.589 1.00 0.00 O ATOM 770 CB ILE A 49 6.443 -1.349 4.278 1.00 0.00 C ATOM 771 CG1 ILE A 49 7.803 -1.375 4.978 1.00 0.00 C ATOM 772 CG2 ILE A 49 6.338 -0.143 3.357 1.00 0.00 C ATOM 773 CD1 ILE A 49 8.922 -1.899 4.106 1.00 0.00 C ATOM 0 H ILE A 49 6.158 -3.112 6.020 1.00 0.00 H new ATOM 0 HA ILE A 49 5.418 -0.449 5.949 1.00 0.00 H new ATOM 0 HB ILE A 49 6.349 -2.252 3.675 1.00 0.00 H new ATOM 0 HG12 ILE A 49 8.052 -0.366 5.308 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.730 -1.994 5.872 1.00 0.00 H new ATOM 0 HG21 ILE A 49 7.148 -0.170 2.628 1.00 0.00 H new ATOM 0 HG22 ILE A 49 5.381 -0.165 2.836 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.410 0.772 3.946 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.856 -1.889 4.668 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.695 -2.919 3.797 1.00 0.00 H new ATOM 0 HD13 ILE A 49 9.022 -1.267 3.224 1.00 0.00 H new ATOM 785 N ASN A 50 3.580 -2.373 3.971 1.00 0.00 N ATOM 786 CA ASN A 50 2.320 -2.440 3.240 1.00 0.00 C ATOM 787 C ASN A 50 1.144 -2.101 4.150 1.00 0.00 C ATOM 788 O ASN A 50 0.179 -1.465 3.725 1.00 0.00 O ATOM 789 CB ASN A 50 2.129 -3.834 2.639 1.00 0.00 C ATOM 790 CG ASN A 50 1.585 -3.784 1.224 1.00 0.00 C ATOM 791 OD1 ASN A 50 1.974 -2.930 0.427 1.00 0.00 O ATOM 792 ND2 ASN A 50 0.681 -4.702 0.905 1.00 0.00 N ATOM 0 H ASN A 50 4.120 -3.238 3.962 1.00 0.00 H new ATOM 0 HA ASN A 50 2.356 -1.706 2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 50 3.083 -4.361 2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.447 -4.407 3.267 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.280 -4.718 -0.033 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.388 -5.391 1.597 1.00 0.00 H new ATOM 799 N ARG A 51 1.232 -2.529 5.405 1.00 0.00 N ATOM 800 CA ARG A 51 0.175 -2.271 6.376 1.00 0.00 C ATOM 801 C ARG A 51 0.039 -0.776 6.648 1.00 0.00 C ATOM 802 O ARG A 51 -1.036 -0.199 6.483 1.00 0.00 O ATOM 803 CB ARG A 51 0.461 -3.014 7.683 1.00 0.00 C ATOM 804 CG ARG A 51 -0.630 -2.850 8.728 1.00 0.00 C ATOM 805 CD ARG A 51 -0.184 -3.371 10.085 1.00 0.00 C ATOM 806 NE ARG A 51 -0.041 -4.824 10.094 1.00 0.00 N ATOM 807 CZ ARG A 51 0.129 -5.539 11.200 1.00 0.00 C ATOM 808 NH1 ARG A 51 0.177 -4.938 12.381 1.00 0.00 N ATOM 809 NH2 ARG A 51 0.252 -6.858 11.127 1.00 0.00 N ATOM 0 H ARG A 51 2.024 -3.056 5.773 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.764 -2.633 5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.589 -4.075 7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.404 -2.656 8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.900 -1.797 8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.525 -3.384 8.408 1.00 0.00 H new ATOM 0 HD2 ARG A 51 0.767 -2.912 10.355 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.908 -3.073 10.843 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.073 -5.317 9.202 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.083 -3.924 12.441 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.308 -5.490 13.229 1.00 0.00 H new ATOM 0 HH21 ARG A 51 0.216 -7.324 10.220 1.00 0.00 H new ATOM 0 HH22 ARG A 51 0.383 -7.406 11.977 1.00 0.00 H new ATOM 823 N LYS A 52 1.136 -0.154 7.066 1.00 0.00 N ATOM 824 CA LYS A 52 1.142 1.274 7.360 1.00 0.00 C ATOM 825 C LYS A 52 0.780 2.087 6.121 1.00 0.00 C ATOM 826 O LYS A 52 0.192 3.163 6.223 1.00 0.00 O ATOM 827 CB LYS A 52 2.515 1.703 7.881 1.00 0.00 C ATOM 828 CG LYS A 52 3.633 1.522 6.870 1.00 0.00 C ATOM 829 CD LYS A 52 4.924 2.167 7.344 1.00 0.00 C ATOM 830 CE LYS A 52 4.950 3.656 7.035 1.00 0.00 C ATOM 831 NZ LYS A 52 6.315 4.231 7.189 1.00 0.00 N ATOM 0 H LYS A 52 2.033 -0.617 7.209 1.00 0.00 H new ATOM 0 HA LYS A 52 0.393 1.464 8.129 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.471 2.751 8.177 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.750 1.128 8.777 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.799 0.459 6.696 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.336 1.958 5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.035 2.015 8.418 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.773 1.680 6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.599 3.822 6.016 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.260 4.177 7.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.290 5.247 6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.640 4.096 8.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.969 3.752 6.538 1.00 0.00 H new ATOM 845 N ARG A 53 1.134 1.563 4.952 1.00 0.00 N ATOM 846 CA ARG A 53 0.846 2.241 3.693 1.00 0.00 C ATOM 847 C ARG A 53 -0.656 2.285 3.431 1.00 0.00 C ATOM 848 O ARG A 53 -1.236 3.359 3.262 1.00 0.00 O ATOM 849 CB ARG A 53 1.556 1.535 2.536 1.00 0.00 C ATOM 850 CG ARG A 53 3.057 1.772 2.507 1.00 0.00 C ATOM 851 CD ARG A 53 3.416 2.960 1.627 1.00 0.00 C ATOM 852 NE ARG A 53 2.977 2.771 0.247 1.00 0.00 N ATOM 853 CZ ARG A 53 3.615 2.001 -0.628 1.00 0.00 C ATOM 854 NH1 ARG A 53 4.713 1.351 -0.268 1.00 0.00 N ATOM 855 NH2 ARG A 53 3.153 1.879 -1.867 1.00 0.00 N ATOM 0 H ARG A 53 1.620 0.672 4.850 1.00 0.00 H new ATOM 0 HA ARG A 53 1.215 3.264 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.367 0.464 2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.125 1.875 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.419 1.946 3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.561 0.879 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.959 3.863 2.032 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.495 3.113 1.647 1.00 0.00 H new ATOM 0 HE ARG A 53 2.135 3.256 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.070 1.441 0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.200 0.761 -0.942 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.308 2.377 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.643 1.288 -2.538 1.00 0.00 H new ATOM 869 N LEU A 54 -1.280 1.113 3.398 1.00 0.00 N ATOM 870 CA LEU A 54 -2.716 1.018 3.156 1.00 0.00 C ATOM 871 C LEU A 54 -3.499 1.790 4.213 1.00 0.00 C ATOM 872 O LEU A 54 -4.442 2.513 3.894 1.00 0.00 O ATOM 873 CB LEU A 54 -3.155 -0.448 3.148 1.00 0.00 C ATOM 874 CG LEU A 54 -2.906 -1.216 1.850 1.00 0.00 C ATOM 875 CD1 LEU A 54 -3.011 -2.715 2.089 1.00 0.00 C ATOM 876 CD2 LEU A 54 -3.887 -0.776 0.773 1.00 0.00 C ATOM 0 H LEU A 54 -0.815 0.216 3.536 1.00 0.00 H new ATOM 0 HA LEU A 54 -2.926 1.459 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.640 -0.965 3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.221 -0.488 3.372 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.896 -0.993 1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.831 -3.246 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -2.269 -3.019 2.828 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.008 -2.956 2.457 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.695 -1.333 -0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.906 -0.969 1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.764 0.290 0.582 1.00 0.00 H new ATOM 888 N GLU A 55 -3.099 1.632 5.471 1.00 0.00 N ATOM 889 CA GLU A 55 -3.763 2.316 6.574 1.00 0.00 C ATOM 890 C GLU A 55 -3.710 3.830 6.387 1.00 0.00 C ATOM 891 O GLU A 55 -4.743 4.495 6.318 1.00 0.00 O ATOM 892 CB GLU A 55 -3.115 1.933 7.906 1.00 0.00 C ATOM 893 CG GLU A 55 -3.663 0.647 8.502 1.00 0.00 C ATOM 894 CD GLU A 55 -4.910 0.876 9.334 1.00 0.00 C ATOM 895 OE1 GLU A 55 -5.118 2.019 9.792 1.00 0.00 O ATOM 896 OE2 GLU A 55 -5.679 -0.089 9.527 1.00 0.00 O ATOM 0 H GLU A 55 -2.319 1.037 5.751 1.00 0.00 H new ATOM 0 HA GLU A 55 -4.808 2.005 6.584 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.040 1.827 7.760 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -3.261 2.745 8.618 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -3.890 -0.054 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.897 0.183 9.123 1.00 0.00 H new ATOM 903 N VAL A 56 -2.497 4.368 6.305 1.00 0.00 N ATOM 904 CA VAL A 56 -2.307 5.802 6.126 1.00 0.00 C ATOM 905 C VAL A 56 -2.912 6.276 4.809 1.00 0.00 C ATOM 906 O VAL A 56 -3.269 7.445 4.663 1.00 0.00 O ATOM 907 CB VAL A 56 -0.814 6.179 6.157 1.00 0.00 C ATOM 908 CG1 VAL A 56 -0.635 7.672 5.928 1.00 0.00 C ATOM 909 CG2 VAL A 56 -0.185 5.753 7.475 1.00 0.00 C ATOM 0 H VAL A 56 -1.631 3.832 6.360 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.816 6.294 6.955 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.306 5.650 5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 56 0.426 7.919 5.953 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.048 7.943 4.956 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.155 8.225 6.710 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.870 6.027 7.480 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.694 6.253 8.299 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.280 4.673 7.591 1.00 0.00 H new ATOM 919 N ASP A 57 -3.026 5.360 3.854 1.00 0.00 N ATOM 920 CA ASP A 57 -3.590 5.684 2.548 1.00 0.00 C ATOM 921 C ASP A 57 -5.114 5.738 2.613 1.00 0.00 C ATOM 922 O ASP A 57 -5.750 6.481 1.866 1.00 0.00 O ATOM 923 CB ASP A 57 -3.148 4.653 1.508 1.00 0.00 C ATOM 924 CG ASP A 57 -1.750 4.919 0.988 1.00 0.00 C ATOM 925 OD1 ASP A 57 -1.366 6.103 0.896 1.00 0.00 O ATOM 926 OD2 ASP A 57 -1.038 3.942 0.671 1.00 0.00 O ATOM 0 H ASP A 57 -2.736 4.388 3.959 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.221 6.667 2.254 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.185 3.657 1.949 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.850 4.658 0.674 1.00 0.00 H new ATOM 931 N TYR A 58 -5.691 4.947 3.510 1.00 0.00 N ATOM 932 CA TYR A 58 -7.140 4.902 3.670 1.00 0.00 C ATOM 933 C TYR A 58 -7.592 5.827 4.796 1.00 0.00 C ATOM 934 O TYR A 58 -8.642 5.618 5.402 1.00 0.00 O ATOM 935 CB TYR A 58 -7.599 3.471 3.954 1.00 0.00 C ATOM 936 CG TYR A 58 -7.394 2.527 2.791 1.00 0.00 C ATOM 937 CD1 TYR A 58 -7.706 2.914 1.494 1.00 0.00 C ATOM 938 CD2 TYR A 58 -6.890 1.247 2.990 1.00 0.00 C ATOM 939 CE1 TYR A 58 -7.521 2.055 0.428 1.00 0.00 C ATOM 940 CE2 TYR A 58 -6.701 0.382 1.930 1.00 0.00 C ATOM 941 CZ TYR A 58 -7.018 0.790 0.651 1.00 0.00 C ATOM 942 OH TYR A 58 -6.832 -0.070 -0.407 1.00 0.00 O ATOM 0 H TYR A 58 -5.178 4.328 4.138 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.594 5.243 2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.058 3.090 4.820 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.656 3.483 4.219 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.100 3.904 1.316 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.642 0.923 3.990 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.769 2.372 -0.574 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.307 -0.609 2.102 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.634 0.445 -1.217 1.00 0.00 H new ATOM 952 N GLY A 59 -6.790 6.851 5.070 1.00 0.00 N ATOM 953 CA GLY A 59 -7.124 7.794 6.122 1.00 0.00 C ATOM 954 C GLY A 59 -7.432 7.108 7.438 1.00 0.00 C ATOM 955 O GLY A 59 -8.256 7.588 8.218 1.00 0.00 O ATOM 0 H GLY A 59 -5.915 7.045 4.583 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.294 8.486 6.262 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.985 8.387 5.814 1.00 0.00 H new ATOM 959 N LEU A 60 -6.772 5.983 7.686 1.00 0.00 N ATOM 960 CA LEU A 60 -6.981 5.229 8.917 1.00 0.00 C ATOM 961 C LEU A 60 -5.826 5.444 9.891 1.00 0.00 C ATOM 962 O LEU A 60 -5.993 5.322 11.104 1.00 0.00 O ATOM 963 CB LEU A 60 -7.129 3.738 8.606 1.00 0.00 C ATOM 964 CG LEU A 60 -8.350 3.344 7.775 1.00 0.00 C ATOM 965 CD1 LEU A 60 -8.433 1.832 7.631 1.00 0.00 C ATOM 966 CD2 LEU A 60 -9.622 3.893 8.403 1.00 0.00 C ATOM 0 H LEU A 60 -6.087 5.572 7.051 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.898 5.590 9.384 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.234 3.406 8.080 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.165 3.192 9.549 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.244 3.777 6.780 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.308 1.571 7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.535 1.464 7.135 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.515 1.377 8.618 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -10.481 3.603 7.798 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.734 3.490 9.409 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.564 4.980 8.452 1.00 0.00 H new ATOM 978 N SER A 61 -4.656 5.768 9.350 1.00 0.00 N ATOM 979 CA SER A 61 -3.473 6.000 10.171 1.00 0.00 C ATOM 980 C SER A 61 -2.822 7.335 9.822 1.00 0.00 C ATOM 981 O SER A 61 -2.119 7.926 10.639 1.00 0.00 O ATOM 982 CB SER A 61 -2.465 4.864 9.983 1.00 0.00 C ATOM 983 OG SER A 61 -1.262 5.129 10.682 1.00 0.00 O ATOM 0 H SER A 61 -4.502 5.876 8.348 1.00 0.00 H new ATOM 0 HA SER A 61 -3.786 6.030 11.215 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.897 3.928 10.338 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.252 4.735 8.922 1.00 0.00 H new ATOM 0 HG SER A 61 -0.635 4.388 10.547 1.00 0.00 H new